[
    {
        "abbreviation": "h2o",
        "abstract_compound": null,
        "aliases": [
            "Name: H20; H2O; H3O+; HO-; Hydroxide ion; OH; OH-; Water; hydrogen oxide; hydroxide; hydroxide ion; hydroxyl; hydroxyl ion; oxonium; water",
            "AraCyc: OH; WATER",
            "BiGG: h2o; oh1",
            "BrachyCyc: WATER",
            "KEGG: C00001; C01328",
            "MetaCyc: OH; OXONIUM; WATER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.54,
        "deltagerr": 0.18,
        "formula": "H2O",
        "id": "cpd00001",
        "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "H2O",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.70",
        "pkb": "1:1:-1.80",
        "smiles": "O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "atp",
        "abstract_compound": null,
        "aliases": [
            "Name: ATP; Adenosine 5'-triphosphate; adenosine-5'-triphosphate; adenosine-triphosphate; adenylpyrophosphate",
            "AraCyc: ATP",
            "BiGG: atp",
            "BrachyCyc: ATP",
            "KEGG: C00002",
            "MetaCyc: ATP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -548.85,
        "deltagerr": 0.36,
        "formula": "C10H13N5O13P3",
        "id": "cpd00002",
        "inchikey": "ZKHQWZAMYRWXGA-KQYNXXCUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "ATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.60;1:22:3.29;1:26:0.90;1:29:7.42;1:30:1.55",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-3.85;1:15:4.93",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nad",
        "abstract_compound": null,
        "aliases": [
            "Name: DPN; DPN+; DPN-ox; Diphosphopyridine nucleotide; NAD; NAD+; NAD-ox; NAD-oxidized; Nadide; Nicotinamide adenine dinucleotide; Nicotinamideadeninedinucleotide; beta-NAD+; beta-nicotinamide adenine dinucleotide; coenzyme I; diphosphopyridine nucleotide; diphosphopyridine nucleotide oxidized; nicotinamide adenine dinucleotide; nicotinamide adenine dinucleotide oxidized",
            "AraCyc: NAD",
            "BiGG: nad",
            "BrachyCyc: NAD",
            "KEGG: C00003",
            "MetaCyc: NAD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -286.41,
        "deltagerr": 1.59,
        "formula": "C21H26N7O14P2",
        "id": "cpd00003",
        "inchikey": "BAWFJGJZGIEFAR-NNYOXOHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "NAD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.94;1:17:1.85;1:18:2.28;1:25:11.38;1:35:12.70",
        "pkb": "1:6:-4.22;1:35:-3.85;1:37:-1.05;1:41:4.93;1:43:-7.46",
        "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nadh",
        "abstract_compound": null,
        "aliases": [
            "Name: DPNH; NAD-reduced; NADH; NADH+H+; NADH2; Nicotinamide adenine dinucleotide - reduced; Nicotinamideadeninedinucleotide-reduced; Reduced nicotinamide adenine dinucleotide; beta-NADH; dihydrodiphosphopyridine nucleotide; dihydronicotinamide adenine dinucleotide; diphosphopyridine nucleotide reduced; nicotinamide adenine dinucleotide reduced",
            "AraCyc: NADH",
            "BiGG: nadh",
            "BrachyCyc: NADH",
            "KEGG: C00004",
            "MetaCyc: NADH"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -271.15,
        "deltagerr": 1.59,
        "formula": "C21H27N7O14P2",
        "id": "cpd00004",
        "inchikey": "BOPGDPNILDQYTO-NNYOXOHSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 663.0,
        "name": "NADH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.28;1:18:14.00;1:22:-7.46;1:26:-1.05;1:36:12.90",
        "pkb": "1:6:2.28;1:9:1.85;1:14:-3.85;1:15:4.93;1:18:-3.67;1:36:-3.78",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nadph",
        "abstract_compound": null,
        "aliases": [
            "Name: NADP(H); NADP-red; NADP-reduced; NADPH; NADPH+H+; NADPH2; Nicotinamide adenine dinucleotide phosphate - reduced; Nicotinamide adenine dinucleotide phosphate-reduced; Nicotinamideadeninedinucleotidephosphate-reduced; Reduced nicotinamide adenine dinucleotide phosphate; TPNH; beta-NADPH; dihydronicotinamide adenine dinucleotide phosphate; dihydronicotinamide adenine dinucleotide phosphate reduced; dihydronicotinamide adenine dinucleotide-P; dihydrotriphosphopyridine nucleotide; dihydrotriphosphopyridine nucleotide reduced; reduced NADP; reduced dihydrotriphosphopyridine nucleotide; reduced nicotinamide adenine dinucleotide phosphate",
            "AraCyc: NADPH",
            "BiGG: nadph",
            "BrachyCyc: NADPH",
            "KEGG: C00005",
            "MetaCyc: NADPH"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -483.1,
        "deltagerr": 1.62,
        "formula": "C21H26N7O17P3",
        "id": "cpd00005",
        "inchikey": "ACFIXJIJDZMPPO-NNYOXOHSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.0,
        "name": "NADPH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:0.90;1:19:5.78;1:26:0.66;1:30:3.26;1:40:12.75",
        "pkb": "1:11:-7.46;1:12:-1.06;1:22:4.87;1:40:-3.78",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nadp",
        "abstract_compound": null,
        "aliases": [
            "Name: NADP; NADP(+); NADP+; NADP-ox; NADP-oxidized; Nicotinamide adenine dinucleotide phosphate; Nicotinamide adenine dinucleotide phosphate -; Nicotinamideadeninedinucleotidephosphate; TPN; TPN+; TPN-ox; Triphosphopyridine nucleotide; beta-NADP+; beta-Nicotinamide adenine dinucleotide phosphate; coenzyme II; nicotinamide adenine dinucleotide phosphate; nicotinamide adenine dinucleotide-P; triphosphopyridine nucleotide",
            "AraCyc: NADP",
            "BiGG: nadp",
            "BrachyCyc: NADP",
            "KEGG: C00006",
            "MetaCyc: NADP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -498.36,
        "deltagerr": 1.63,
        "formula": "C21H25N7O17P3",
        "id": "cpd00006",
        "inchikey": "XJLXINKUBYWONI-NNYOXOHSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "NADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:0.90;1:19:5.78;1:26:3.26;1:30:0.66;1:47:11.66",
        "pkb": "1:11:-7.46;1:12:-1.06;1:22:4.87",
        "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o2",
        "abstract_compound": null,
        "aliases": [
            "Name: O2; Oxygen; dioxygen; oxygen; oxygen molecule",
            "AraCyc: OXYGEN-MOLECULE",
            "BiGG: o2",
            "BrachyCyc: OXYGEN-MOLECULE",
            "KEGG: C00007",
            "MetaCyc: OXYGEN-MOLECULE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.92,
        "deltagerr": 0.71,
        "formula": "O2",
        "id": "cpd00007",
        "inchikey": "MYMOFIZGZYHOMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "O2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adp",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP; Adenosine 5'-diphosphate; Adenosine 5'-phosphate; adenosine 5'-pyrophosphate; adenosine pyrophosphate; adenosine-5'-diphosphate; adenosine-5-diphosphate; adenosine-diphosphate",
            "AraCyc: ADP",
            "BiGG: adp",
            "BrachyCyc: ADP",
            "KEGG: C00008; G11113",
            "MetaCyc: ADP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -340.04,
        "deltagerr": 0.3,
        "formula": "C10H13N5O10P2",
        "id": "cpd00008",
        "inchikey": "XTWYTFMLZFPYCI-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "ADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:22:2.22;1:25:7.42;1:26:1.77",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pi",
        "abstract_compound": null,
        "aliases": [
            "Name: H2PO4-; HPO4-2; HPO42-; Orthophosphate; Orthophosphoric acid; PO43-; Phosphate; Phosphoric acid; Pi; dihydrogen phosphate; inorganic phosphate; orthophosphate; phosphate; phosphate-inorganic; phosphoric acid",
            "AraCyc: Pi",
            "BiGG: pi",
            "BrachyCyc: Pi",
            "KEGG: C00009",
            "MetaCyc: CPD-16459; CPD-20124; Pi"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -252.51,
        "deltagerr": 0.18,
        "formula": "HO4P",
        "id": "cpd00009",
        "inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.90;1:3:1.80;1:4:6.95",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coa",
        "abstract_compound": null,
        "aliases": [
            "Name: CoA; CoA-SH; Coenzyme A; CoenzymeA; Coenzyme_a; HS-CoA; co-A; co-A-SH; co-enzyme-A; coenzyme A",
            "AraCyc: CO-A",
            "BiGG: coa",
            "BrachyCyc: CO-A",
            "KEGG: C00010",
            "MetaCyc: CO-A"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -429.53,
        "deltagerr": 1.87,
        "formula": "C21H32N7O16P3S",
        "id": "cpd00010",
        "inchikey": "RGJOEKWQDUBAIZ-IBOSZNHHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 764.0,
        "name": "CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:0.92;1:23:5.94;1:26:0.83;1:30:3.27;1:48:10.07",
        "pkb": "1:8:-7.46;1:9:-1.06;1:17:4.89",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "co2",
        "abstract_compound": null,
        "aliases": [
            "Name: CO2; Carbon dioxide; carbon dioxide; carbonic acid gas; carbonic anhydride",
            "AraCyc: CARBON-DIOXIDE",
            "BiGG: co2",
            "BrachyCyc: CARBON-DIOXIDE",
            "KEGG: C00011",
            "MetaCyc: CARBON-DIOXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.26,
        "deltagerr": 0.71,
        "formula": "CO2",
        "id": "cpd00011",
        "inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.0,
        "name": "CO2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppi",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphosphate; Diphosphoric acid; PP; PPi; Pyrophosphate; Pyrophosphoric acid; diphosphate; pyrophosphate",
            "AraCyc: PPI",
            "BiGG: ppi",
            "BrachyCyc: PPI",
            "KEGG: C00013",
            "MetaCyc: PPI"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -464.02,
        "deltagerr": 0.27,
        "formula": "HO7P2",
        "id": "cpd00012",
        "inchikey": "XPPKVPWEQAFLFU-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "PPi",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:8.17;1:4:1.70;1:7:3.06;1:8:6.98",
        "pkb": "",
        "smiles": "O=P([O-])([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nh4",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonia; Ammonia ion; Ammonium; Ammonium(1+); NH3; NH4+; NH4plus; ammonia; ammonium",
            "AraCyc: AMMONIA; AMMONIUM",
            "BiGG: nh3; nh4",
            "BrachyCyc: AMMONIA; AMMONIUM",
            "KEGG: C00014; C01342",
            "MetaCyc: AMMONIA; AMMONIUM"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 19.05,
        "deltagerr": 0.26,
        "formula": "H4N",
        "id": "cpd00013",
        "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd19013",
        "mass": 18.0,
        "name": "NH3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:8.86",
        "smiles": "[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udp",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP; Uridine 5'-diphosphate; uridine-5'-diphosphate; uridine-diphosphate",
            "AraCyc: UDP",
            "BiGG: udp",
            "BrachyCyc: UDP",
            "KEGG: C00015; G10619",
            "MetaCyc: UDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -480.68,
        "deltagerr": 1.14,
        "formula": "C9H12N2O12P2",
        "id": "cpd00014",
        "inchikey": "XCCTYIAWTASOJW-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "UDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.62;1:10:9.70;1:14:14.07;1:20:3.21;1:23:1.77;1:24:7.42",
        "pkb": "1:3:-4.29;1:9:-3.79;1:14:-3.66;1:17:-5.40",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fad",
        "abstract_compound": null,
        "aliases": [
            "Name: FAD; Flavin adenine dinucleotide; Flavin adenine dinucleotide oxidized; Flavin_adenine_dinucleotide; Flavinadeninedinucleotideoxidized; flavin adenine dinucleotide; flavin adenine dinucleotide oxidized; flavitan",
            "AraCyc: FAD",
            "BiGG: fad",
            "BrachyCyc: FAD",
            "KEGG: C00016",
            "MetaCyc: FAD"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.75,
        "deltagerr": 2.22,
        "formula": "C27H31N9O15P2",
        "id": "cpd00015",
        "inchikey": "IMGVNJNCCGXBHD-UYBVJOGSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.0,
        "name": "FAD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:6.01;1:31:2.28;1:35:1.85;1:42:13.98;1:43:12.46",
        "pkb": "1:42:-3.67;1:43:-3.85;1:44:4.89;1:46:-7.46;1:52:-1.05",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pydx5p",
        "abstract_compound": null,
        "aliases": [
            "Name: PLP; Pyridoxal 5'-phosphate; Pyridoxal 5-phosphate; Pyridoxal phosphate; pyridoxal 5'-phosphate; pyridoxal 5-phosphate; pyridoxal phosphate; pyridoxal-5P; pyridoxal-P; vitamin B6",
            "AraCyc: PYRIDOXAL_PHOSPHATE",
            "BiGG: pydx5p",
            "BrachyCyc: PYRIDOXAL_PHOSPHATE",
            "KEGG: C00018",
            "MetaCyc: PYRIDOXAL_PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -202.34,
        "deltagerr": 0.93,
        "formula": "C8H8NO6P",
        "id": "cpd00016",
        "inchikey": "NGVDGCNFYWLIFO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Pyridoxal phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.00;1:14:1.68;1:15:6.69",
        "pkb": "1:7:4.11;1:10:-5.84",
        "smiles": "Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amet",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-S-adenosyl-L-methionine; Acylcarnitine; AdoMet; S-ADENOSYLMETHIONINE; S-Adenosyl-L-methionine; S-Adenosylmethionine; S-adenosyl-L-methionine; S-adenosyl-methionine; S-adenosylmethionine; SAM; adenosylmethionine",
            "AraCyc: S-ADENOSYLMETHIONINE",
            "BiGG: amet",
            "BrachyCyc: S-ADENOSYLMETHIONINE",
            "KEGG: C00019",
            "MetaCyc: S-ADENOSYLMETHIONINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -66.63,
        "deltagerr": 3.68,
        "formula": "C15H23N6O5S",
        "id": "cpd00017",
        "inchikey": "MEFKEPWMEQBLKI-AIRLBKTGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "S-Adenosyl-L-methionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.44;1:18:13.95;1:26:1.70",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:3.94;1:18:-3.68;1:25:9.41",
        "smiles": "C[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amp",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-AMP; 5'-Adenosine monophosphate; 5'-Adenylic acid; 5'-adenosine monophosphate; 5'-adenylic acid; AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenylate; Adenylic acid; adenosine 5'-monophosphate; adenosine 5'-phosphate; adenosine-5'-phosphate; adenosine-monophosphate; adenosine-phosphate; adenylate; adenylic acid",
            "AraCyc: AMP",
            "BiGG: amp",
            "BrachyCyc: AMP",
            "KEGG: C00020",
            "MetaCyc: AMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.8,
        "deltagerr": 0.29,
        "formula": "C10H12N5O7P",
        "id": "cpd00018",
        "inchikey": "UDMBCSSLTHHNCD-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "AMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:21:1.23;1:22:6.27",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:3.92;1:16:-6.38;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ahcys",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-S-adenosyl-L-homocysteine; AdoHcy; S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine; S-adenosyl-L-homocysteine; S-adenosyl-homocysteine; S-adenosylhomocysteine; SAH; adenosyl-homo-cys; adenosylhomo-cys; adenosylhomocysteine; s-adenosyl-homocysteine",
            "AraCyc: ADENOSYL-HOMO-CYS",
            "BiGG: ahcys",
            "BrachyCyc: ADENOSYL-HOMO-CYS",
            "KEGG: C00021",
            "MetaCyc: ADENOSYL-HOMO-CYS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.75,
        "deltagerr": 0.96,
        "formula": "C14H20N6O5S",
        "id": "cpd00019",
        "inchikey": "ZJUKTBDSGOFHSH-WFMPWKQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "S-Adenosyl-homocysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.47;1:8:14.01;1:24:1.81",
        "pkb": "1:6:-3.85;1:8:-3.65;1:12:-1.05;1:14:-7.46;1:16:3.94;1:25:9.50",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyr",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxopropanoate; 2-Oxopropanoic acid; 2-oxo-propionic acid; 2-oxopropanoate; 2-oxopropanoic acid; BTS; Pyroracemic acid; Pyruvate; Pyruvic acid; acetylformic acid; alpha-ketopropionic acid; pyroracemic acid; pyruvate; pyruvic acid",
            "AraCyc: PYRUVATE",
            "BiGG: pyr",
            "BrachyCyc: PYRUVATE",
            "KEGG: C00022",
            "MetaCyc: PYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.56,
        "deltagerr": 0.18,
        "formula": "C3H3O3",
        "id": "cpd00020",
        "inchikey": "LCTONWCANYUPML-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Pyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:2.93",
        "pkb": "1:5:-9.58",
        "smiles": "CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iron",
        "abstract_compound": null,
        "aliases": [
            "Name: Iron",
            "KEGG: C00023",
            "iMO1053-PAO1: fe2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.0,
        "deltagerr": 0.71,
        "formula": "Fe",
        "id": "cpd00021",
        "inchikey": "XEEYBQQBJWHFJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Fe",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Fe]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "accoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyl coenzyme A; Acetyl-CoA; ac-CoA; ac-S-CoA; acetyl coenzyme-A; acetyl-CoA; acetyl-S-CoA; acetylcoenzyme-A",
            "AraCyc: ACETYL-COA",
            "BiGG: accoa",
            "BrachyCyc: ACETYL-COA",
            "KEGG: C00024",
            "MetaCyc: ACETYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -443.56,
        "deltagerr": 1.86,
        "formula": "C23H34N7O17P3S",
        "id": "cpd00022",
        "inchikey": "ZSLZBFCDCINBPY-ZSJPKINUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 806.0,
        "name": "Acetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-amino-propane-1,3-dicarboxylic acid; 2-aminopentanedioic acid; GLU; Glutamate; Glutaminic acid; L-Glutamate; L-Glutamic acid; L-Glutaminic acid; L-glu; L-glutamate; L-glutamic acid; alpha-aminoglutaric acid; glt; glu; glut; glutacid; glutamate; glutaminic acid",
            "AraCyc: GLT",
            "BiGG: glu__L",
            "BrachyCyc: GLT",
            "KEGG: C00025",
            "MetaCyc: GLT"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.67,
        "deltagerr": 0.3,
        "formula": "C5H8NO4",
        "id": "cpd00023",
        "inchikey": "WHUUTDBJXJRKMK-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "L-Glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.88;1:9:4.27",
        "pkb": "1:4:9.54",
        "smiles": "[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "akg",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ketoglutaric acid; 2-Oxoglutarate; 2-ketoglutarate; 2-ketoglutaric acid; 2-oxoglutarate; 2-oxoglutaric acid; 2-oxopentanedionate; 2-oxopentanedionic acid; Oxoglutaric acid; a-ketoglutaric acid; alpha-Ketoglutaric acid; alpha-ketoglutarate; alpha-ketoglutaric acid; alpha-oxoglutarate; ketoglutarate",
            "AraCyc: 2-KETOGLUTARATE",
            "BiGG: akg",
            "BrachyCyc: 2-KETOGLUTARATE",
            "KEGG: C00026",
            "MetaCyc: 2-KETOGLUTARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -150.81,
        "deltagerr": 0.32,
        "formula": "C5H4O5",
        "id": "cpd00024",
        "inchikey": "KPGXRSRHYNQIFN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "2-Oxoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.66;1:10:3.87",
        "pkb": "1:4:-9.67",
        "smiles": "O=C([O-])CCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h2o2",
        "abstract_compound": null,
        "aliases": [
            "Name: H2O2; Hydrogen peroxide; Hydrogenperoxide; Oxydol; hydrogen peroxide; hydroperoxide; perhydrol",
            "AraCyc: HYDROGEN-PEROXIDE",
            "BiGG: h2o2",
            "BrachyCyc: HYDROGEN-PEROXIDE",
            "KEGG: C00027",
            "MetaCyc: HYDROGEN-PEROXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.55,
        "deltagerr": 0.71,
        "formula": "H2O2",
        "id": "cpd00025",
        "inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "H2O2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.52;1:2:14.40",
        "pkb": "1:1:-4.19;1:2:-4.19",
        "smiles": "OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udpg",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-glucose; UDP-alpha-D-glucose; UDP-glucose; UDPG; UDPglucose; Uridine diphosphate glucose",
            "AraCyc: CPD-12575",
            "BiGG: udpg",
            "CornCyc: CPD-12575",
            "KEGG: C00029; G10608",
            "MetaCyc: CPD-12575"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -762.55,
        "deltagerr": 3.12,
        "formula": "C15H22N2O17P2",
        "id": "cpd00026",
        "inchikey": "HSCJRCZFDFQWRP-JZMIEXBBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "UDP-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.66;1:10:9.70;1:14:14.05;1:20:3.18;1:24:1.73;1:31:12.07;1:34:14.82;1:35:13.26",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:-3.96;1:34:-3.68;1:35:-3.65",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glc-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-Glucose; D-Glucopyranose; D-Glucose; Dextrose; Glucopyranose; Glucose; Grape sugar",
            "AlgaGEM: S_D_45_Glucose_c; S_Glucose_c; S_Glucose_ext_b; S_Glucose_p",
            "AraGEM: S_D_45_Glucose_c",
            "BiGG: glc__D",
            "KEGG: C00031; C00293",
            "MetaCyc: Glucopyranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.12,
        "deltagerr": 0.16,
        "formula": "C6H12O6",
        "id": "cpd00027",
        "inchikey": "WQZGKKKJIJFFOK-GASJEMHNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pheme",
        "abstract_compound": null,
        "aliases": [
            "Name: Haem; Heme; Heme B; Protoheme; Protoheme IX; ferroheme b; ferroprotoporphyrin IX; heme b; protoheme; protoheme IX",
            "AraCyc: PROTOHEME",
            "BiGG: pheme",
            "BrachyCyc: PROTOHEME",
            "KEGG: C00032",
            "MetaCyc: PROTOHEME"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H30FeN4O4",
        "id": "cpd00028",
        "inchikey": "KABFMIBPWCXCRK-RGGAHWMASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "Heme",
        "notes": [
            "GC"
        ],
        "pka": "1:35:4.27;1:39:3.72",
        "pkb": "1:9:2.99;1:19:2.42",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c(CCC(=O)[O-])c3n1[Fe]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ac",
        "abstract_compound": null,
        "aliases": [
            "Name: ACET; Acetate; Acetic acid; Ethanoic acid; Glacial acetic acid; acetate; acetic acid; ethanoic acid",
            "AraCyc: ACET",
            "BiGG: ac",
            "BrachyCyc: ACET",
            "KEGG: C00033",
            "MetaCyc: ACET"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.88,
        "deltagerr": 0.24,
        "formula": "C2H3O2",
        "id": "cpd00029",
        "inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.54",
        "pkb": "",
        "smiles": "CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mn2",
        "abstract_compound": null,
        "aliases": [
            "Name: Manganese; Manganese(2+); Mn(II); Mn++; Mn+2; Mn2+; manganese (II) ion; manganese ion",
            "AraCyc: MN+2",
            "BiGG: mn2",
            "BrachyCyc: MN+2",
            "KEGG: C19610",
            "MetaCyc: MN+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Mn",
        "id": "cpd00030",
        "inchikey": "WAEMQWOKJMHJLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd20863",
        "mass": 55.0,
        "name": "Mn2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Mn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdp",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP; Guanosine 5'-diphosphate; Guanosine diphosphate; guanosine-5'-diphosphate; guanosine-diphosphate; ppG",
            "AraCyc: GDP",
            "BiGG: gdp",
            "BrachyCyc: GDP",
            "KEGG: C00035; G10620",
            "MetaCyc: GDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -516.3,
        "deltagerr": 2.74,
        "formula": "C10H13N5O11P2",
        "id": "cpd00031",
        "inchikey": "QGWNDRXFNXRZMB-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "GDP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:15:10.16;1:19:13.98;1:23:3.21;1:26:1.79;1:27:7.42",
        "pkb": "1:6:-2.77;1:9:0.48;1:14:-3.85;1:19:-3.67",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oaa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxobutanedioic acid; 2-Oxosuccinic acid; Oxalacetic acid; Oxaloacetate; Oxaloacetic acid; Oxosuccinic acid; keto-Oxaloacetate; keto-oxaloacetate; oxalacetate; oxalacetic acid; oxaloacetate; oxaloacetic acid",
            "AraCyc: OXALACETIC_ACID",
            "BiGG: oaa",
            "BrachyCyc: OXALACETIC_ACID",
            "KEGG: C00036",
            "MetaCyc: OXALACETIC_ACID"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -170.86,
        "deltagerr": 0.26,
        "formula": "C4H2O5",
        "id": "cpd00032",
        "inchikey": "KHPXUQMNIQBQEV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Oxaloacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.58;1:3:15.78;1:6:2.41",
        "pkb": "1:8:-9.87",
        "smiles": "O=C([O-])CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoacetic acid; Gly; Glycine; aminoacetic acid; gly; glycine",
            "AraCyc: GLY",
            "BiGG: gly",
            "BrachyCyc: GLY",
            "KEGG: C00037",
            "MetaCyc: GLY"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.92,
        "deltagerr": 0.33,
        "formula": "C2H5NO2",
        "id": "cpd00033",
        "inchikey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Glycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.31",
        "pkb": "1:5:9.24",
        "smiles": "[NH3+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "zn2",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinc; Zinc cation; Zinc ion; Zn; Zn(II); Zn++; Zn+2; Zn2+; zinc ion",
            "AraCyc: ZN+2",
            "BiGG: zn2",
            "BrachyCyc: ZN+2",
            "KEGG: C00038",
            "MetaCyc: ZN+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Zn",
        "id": "cpd00034",
        "inchikey": "PTFCDOFLOPIGGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 65.0,
        "name": "Zn2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Zn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ala-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Aminopropionic acid; L-Alanine; L-alanine; L-alpha-Alanine; L-alpha-alanine; ala; alanine",
            "AraCyc: L-ALPHA-ALANINE",
            "BiGG: ala__L",
            "BrachyCyc: L-ALPHA-ALANINE",
            "KEGG: C00041",
            "MetaCyc: L-ALPHA-ALANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.5,
        "deltagerr": 0.28,
        "formula": "C3H7NO2",
        "id": "cpd00035",
        "inchikey": "QNAYBMKLOCPYGJ-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "L-Alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.47",
        "pkb": "1:6:9.48",
        "smiles": "C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "succ",
        "abstract_compound": null,
        "aliases": [
            "Name: Butanedionic acid; Ethylenesuccinic acid; Succinate; Succinic acid; butanedioic acid; ethylenesuccinic acid; suc; succ; succinate; succinic acid",
            "AraCyc: SUC",
            "BiGG: succ",
            "BrachyCyc: SUC",
            "KEGG: C00042",
            "MetaCyc: SUC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -123.95,
        "deltagerr": 0.45,
        "formula": "C4H4O4",
        "id": "cpd00036",
        "inchikey": "KDYFGRWQOYBRFD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Succinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.55;1:6:5.69",
        "pkb": "",
        "smiles": "O=C([O-])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uacgam",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[2-[[[5-[(2,4-dioxo-1H-pyrimidin-1-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide; UDP-2-acetamido-2-deoxy-alpha-D-glucose; UDP-GlcNAc; UDP-N-acetyl-D-glucosamine; UDP-N-acetyl-alpha-D-glucosamine; UDP-N-acetyl-glucosamine; UDP-N-acetylglucosamine; UDP-acetyl-D-glucosamine; UDP-alpha-N-acetyl-D-glucosamine; uridine diphosphate N-acetylglucosamine",
            "AraCyc: UDP-N-ACETYL-D-GLUCOSAMINE",
            "BiGG: uacgam",
            "BrachyCyc: UDP-N-ACETYL-D-GLUCOSAMINE",
            "KEGG: C00043; G10610",
            "MetaCyc: UDP-N-ACETYL-D-GLUCOSAMINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -502.62,
        "deltagerr": 1.46,
        "formula": "C17H25N3O17P2",
        "id": "cpd00037",
        "inchikey": "LFTYTUAZOPRMMI-CFRASDGPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 605.0,
        "name": "UDP-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.59;1:10:9.70;1:14:13.11;1:20:3.18;1:24:1.74;1:30:12.03;1:33:14.55;1:36:13.94",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.52;1:36:-3.63",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gtp",
        "abstract_compound": null,
        "aliases": [
            "Name: GTP; Guanosine 5'-triphosphate; guanosine 5'-triphosphate; guanosine-triphosphate; guanylyl imidodiphosphate",
            "AraCyc: GTP",
            "BiGG: gtp",
            "BrachyCyc: GTP",
            "KEGG: C00044",
            "MetaCyc: GTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -724.3,
        "deltagerr": 2.75,
        "formula": "C10H13N5O14P3",
        "id": "cpd00038",
        "inchikey": "XKMLYUALXHKNFT-UUOKFMHZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "GTP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:15:10.16;1:19:13.98;1:23:3.30;1:27:0.92;1:30:2.53;1:31:7.42",
        "pkb": "1:6:-0.38;1:14:-3.85;1:19:-3.67",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lys-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diaminohexanoic acid; 2,6-diaminohexanoic acid; L-Lysine; L-lys; L-lysine; Lysine acid; lys; lysine; lysine acid",
            "AraCyc: LYS",
            "BiGG: lys__L",
            "BrachyCyc: LYS",
            "KEGG: C00047",
            "MetaCyc: LYS"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.82,
        "deltagerr": 0.75,
        "formula": "C6H15N2O2",
        "id": "cpd00039",
        "inchikey": "KDXKERNSBIXSRK-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "L-Lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.74",
        "pkb": "1:4:9.44;1:10:10.29",
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glx",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyoxalate; Glyoxylate; Glyoxylic acid; glyox; glyoxalate; glyoxylate; glyoxylic acid",
            "AraCyc: GLYOX",
            "BiGG: glx",
            "BrachyCyc: GLYOX",
            "KEGG: C00048",
            "MetaCyc: GLYOX"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.01,
        "deltagerr": 0.34,
        "formula": "C2HO3",
        "id": "cpd00040",
        "inchikey": "HHLFWLYXYJOTON-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Glyoxalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.61",
        "pkb": "1:5:-9.24",
        "smiles": "O=CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminosuccinic acid; L-Asp; L-Aspartate; L-Aspartic acid; L-asp; L-aspartate; L-aspartic acid; asp; aspartate; aspartic acid",
            "AraCyc: L-ASPARTATE",
            "BiGG: asp__L",
            "BrachyCyc: L-ASPARTATE",
            "KEGG: C00049",
            "MetaCyc: L-ASPARTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.42,
        "deltagerr": 0.31,
        "formula": "C4H6NO4",
        "id": "cpd00041",
        "inchikey": "CKLJMWTZIZZHCS-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "L-Aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.70;1:6:5.11",
        "pkb": "1:8:9.61",
        "smiles": "[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gthrd",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-L-Glutamyl-L-cysteinylglycine; GSH; Glutathione; L-gamma-glutamyl-L-cysteinylglycine; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; Reduced glutathione; Reducedglutathione; gamma-L-Glutamyl-L-cysteinyl-glycine; gamma-L-glutamyl-L-cysteinyl-glycine; glutathionate; glutathione; glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-; reduced glutathione",
            "AraCyc: GLUTATHIONE",
            "BiGG: gthrd",
            "BrachyCyc: GLUTATHIONE",
            "KEGG: C00051",
            "MetaCyc: GLUTATHIONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.68,
        "deltagerr": 1.12,
        "formula": "C10H16N3O6S",
        "id": "cpd00042",
        "inchikey": "RWSXRVCMGQZWBV-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "GSH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.94;1:7:12.78;1:10:15.04;1:13:3.74;1:18:10.05",
        "pkb": "1:15:9.22;1:16:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udpgal",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-galactopyranose; UDP-D-galactose; UDP-galactose; UDPgalactose; Uridene diphosphate galactose; uridine diphosphate galactose",
            "BiGG: udpgal",
            "BrachyCyc: UDP-GALACTOSE",
            "ChlamyCyc: UDP-GALACTOSE",
            "KEGG: C00052; G10609",
            "MetaCyc: UDP-GALACTOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -762.55,
        "deltagerr": 3.12,
        "formula": "C15H22N2O17P2",
        "id": "cpd00043",
        "inchikey": "HSCJRCZFDFQWRP-LNYDKVEPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "UDP-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.66;1:10:9.70;1:14:14.05;1:20:3.18;1:24:1.73;1:31:12.07;1:34:14.82;1:35:13.26",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:-3.96;1:34:-3.68;1:35:-3.65",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "paps",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Phospho-5'-adenylyl sulfate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenylyl sulfate; 3'-phospho-5'-adenylyl sulfate; 3'-phosphoadenosine-5'-phosphosulfate; 3'-phosphoadenylyl sulfate; 3'-phosphoadenylyl-sulfate; 3-Phosphoadenylylsulfate; 3-phospho-adenylylsulfate; 3-phosphoadenylyl sulfate; PAPS; phosphoadenosine phosphosulfate; phosphoadenosine-5'-phosphosulfate",
            "AraCyc: PAPS",
            "BiGG: paps",
            "BrachyCyc: PAPS",
            "KEGG: C00053",
            "MetaCyc: PAPS"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -464.55,
        "deltagerr": 1.3,
        "formula": "C10H11N5O13P2S",
        "id": "cpd00044",
        "inchikey": "GACDQMDRPRGCTN-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "3-phosphoadenylylsulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.61;1:21:-0.12;1:22:5.94;1:26:2.64;1:29:-2.12",
        "pkb": "1:8:-7.46;1:9:-1.02;1:11:-3.87;1:17:4.88",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pap",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-ADP; 3'-Phosphoadenylate; Adenosine 3',5'-bisphosphate; Adenosine3-5-bisphosphate; PAP; Phosphoadenosine phosphate; adenosine 3',5'-bisphosphate; adenosine-3',5'-bisphosphate; phosphoadenosine phosphate",
            "AraCyc: 3-5-ADP",
            "BiGG: pap",
            "BrachyCyc: 3-5-ADP",
            "KEGG: C00054",
            "MetaCyc: 3-5-ADP"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -343.19,
        "deltagerr": 0.68,
        "formula": "C10H11N5O10P2",
        "id": "cpd00045",
        "inchikey": "WHTCPDAXWFLDIH-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "Adenosine 3-5-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.61;1:21:0.40;1:22:5.78;1:25:0.71;1:26:6.42",
        "pkb": "1:8:-7.46;1:9:-1.06;1:11:-3.87;1:17:4.86",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine-5'-monophosphate; Cytidylic acid; cytidine 5'-monophosphate; cytidine 5'-phosphate; cytidine-5'-monophosphate; cytidine-5'-phosphate; cytidine-P; cytidine-monophosphate; cytidine-phosphate; cytidylate; cytidylic acid",
            "AraCyc: CMP",
            "BiGG: cmp",
            "BrachyCyc: CMP",
            "KEGG: C00055; G10621",
            "MetaCyc: CMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -209.06,
        "deltagerr": 1.06,
        "formula": "C9H12N3O8P",
        "id": "cpd00046",
        "inchikey": "IERHLVCPSMICTF-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "CMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:19.22;1:15:12.56;1:16:14.03;1:19:1.15;1:21:6.26",
        "pkb": "1:5:-4.80;1:10:4.19;1:15:-3.79;1:16:-3.66",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "for",
        "abstract_compound": null,
        "aliases": [
            "Name: FORM; Formate; Formic acid; Methanoic acid; formate; formic acid",
            "AraCyc: FORMATE",
            "BiGG: for",
            "BrachyCyc: FORMATE",
            "KEGG: C00058",
            "MetaCyc: FORMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.47,
        "deltagerr": 0.33,
        "formula": "CHO2",
        "id": "cpd00047",
        "inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Formate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:4.27",
        "pkb": "",
        "smiles": "O=C[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "so4",
        "abstract_compound": null,
        "aliases": [
            "Name: H2SO4; HSO4-; SLF; SO4--; SO4-2; SO42-; Sulfate; Sulfuric acid; bisulfate; hydrogen sulfate; sulfate; sulfuric acid; sulphate; tetraoxosulfate(2-)",
            "AraCyc: SULFATE",
            "BiGG: so4",
            "BrachyCyc: SULFATE",
            "KEGG: C00059",
            "MetaCyc: HSO4; SULFATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -178.87,
        "deltagerr": 0.55,
        "formula": "O4S",
        "id": "cpd00048",
        "inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Sulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:-3.03;1:5:1.90",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_168",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxylate; Carboxylic acid; Medium-Chain-Carboxylates; Monocarboxylate; R-COOH; Short-Chain-Carboxylates; fatty-acid",
            "AlgaGEM: S_Carboxylate_c",
            "AraGEM: S_Carboxylate_c",
            "KEGG: C00060",
            "Maize_C4GEM: S_Carboxylate_c",
            "MetaCyc: Medium-Chain-Carboxylates; Short-Chain-Carboxylates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R",
        "id": "cpd00049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Carboxylic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:6.81",
        "pkb": "",
        "smiles": "*C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fmn",
        "abstract_compound": null,
        "aliases": [
            "Name: FMN; Flavin mononucleotide; Flavin_mononucleotide; Riboflavin-5-phosphate; flavin mononucleotide; riboflavin 5'-phosphate; riboflavin-5'-phosphate",
            "AraCyc: FMN",
            "BiGG: fmn",
            "BrachyCyc: FMN",
            "KEGG: C00061",
            "MetaCyc: FMN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -141.84,
        "deltagerr": 2.04,
        "formula": "C17H19N4O9P",
        "id": "cpd00050",
        "inchikey": "ANKZYBDXHMZBDK-SCRDCRAPSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "FMN",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.86;1:25:15.11;1:26:14.02;1:27:12.86;1:29:1.50;1:31:6.63",
        "pkb": "1:3:-0.31;1:7:-8.79;1:25:-3.36;1:26:-3.54;1:27:-3.62",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arg-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-5-guanidinovaleric acid; 2-amino-5-guanidinovaleric acid; L-Arg; L-Arginine; L-arg; L-arginine; arg; arginine",
            "AraCyc: ARG",
            "BiGG: arg__L",
            "BrachyCyc: ARG",
            "KEGG: C00062",
            "MetaCyc: ARG"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 74.99,
        "deltagerr": 1.2,
        "formula": "C6H15N4O2",
        "id": "cpd00051",
        "inchikey": "ODKSFYDXXFIFQN-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "L-Arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.41",
        "pkb": "1:6:9.12;1:7:-0.54;1:12:12.41",
        "smiles": "NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ctp",
        "abstract_compound": null,
        "aliases": [
            "Name: CTP; Cytidine 5'-triphosphate; Cytidine triphosphate; cytidine-5'-triphosphate; cytidine-triphosphate",
            "AraCyc: CTP",
            "BiGG: ctp",
            "BrachyCyc: CTP",
            "KEGG: C00063",
            "MetaCyc: CTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -627.54,
        "deltagerr": 1.16,
        "formula": "C9H13N3O14P3",
        "id": "cpd00052",
        "inchikey": "PCDQPRRSZKQHHS-XVFCMESISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "CTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.03;1:11:3.24;1:15:0.89;1:18:7.42;1:19:2.49;1:29:12.56",
        "pkb": "1:2:-4.79;1:7:-3.66;1:24:4.34;1:29:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gln-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminoglutaramic acid; L-2-Aminoglutaramic acid; L-Glutamine; L-gln; L-glutamine; gln; glum; glumin; glutamic acid 5-amide; glutamine; proglumide",
            "AraCyc: GLN",
            "BiGG: gln__L",
            "BrachyCyc: GLN",
            "KEGG: C00064",
            "MetaCyc: GLN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.27,
        "deltagerr": 0.45,
        "formula": "C5H10N2O3",
        "id": "cpd00053",
        "inchikey": "ZDXPYRJPNDTMRX-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "L-Glutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.15;1:9:16.24",
        "pkb": "1:4:9.31;1:10:-1.63",
        "smiles": "NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ser-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; L-Serine; L-ser; L-serine; Serine; ser; serine",
            "AraCyc: SER",
            "BiGG: ser__L",
            "BrachyCyc: SER",
            "KEGG: C00065",
            "MetaCyc: SER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.58,
        "deltagerr": 0.28,
        "formula": "C3H7NO3",
        "id": "cpd00054",
        "inchikey": "MTCFGRXMJLQNBG-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "L-Serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.03;1:7:15.17",
        "pkb": "1:4:8.93;1:7:-2.85",
        "smiles": "[NH3+][C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fald",
        "abstract_compound": null,
        "aliases": [
            "Name: Formaldehyde; Formalin; Methanal; Methylene oxide; Oxomethane; Oxomethylene; formaldehyde; formalin; formol; methanal",
            "AraCyc: FORMALDEHYDE",
            "BiGG: fald",
            "BrachyCyc: FORMALDEHYDE",
            "KEGG: C00067",
            "MetaCyc: FORMALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.17,
        "deltagerr": 0.34,
        "formula": "CH2O",
        "id": "cpd00055",
        "inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30.0,
        "name": "Formaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-8.09",
        "smiles": "C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thmpp",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP; TPP; ThPP; Thiamin diphosphate; Thiamin pyrophosphate; Thiamine diphosphate; Thiaminediphosphate; thiamin diphosphate; thiamin pyrophosphate; thiamin-PPi; thiamine diphosphate; thiamine pyrophosphate; thiamine-PPi",
            "AraCyc: THIAMINE-PYROPHOSPHATE",
            "BiGG: thmpp",
            "BrachyCyc: THIAMINE-PYROPHOSPHATE",
            "KEGG: C00068",
            "MetaCyc: THIAMINE-PYROPHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -368.32,
        "deltagerr": 2.57,
        "formula": "C12H17N4O7P2S",
        "id": "cpd00056",
        "inchikey": "AYEKOFBPNLCAJY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "TPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.93;1:22:2.22;1:24:7.48;1:26:1.78",
        "pkb": "1:13:-1.15;1:14:-6.03;1:15:6.48",
        "smiles": "Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Alcohol; Glycoconjugates; Lipid-hydroxy-fatty-acids; Non-Acetylated-Acetyl-Acceptors; Non-Fucosylated-Fucose-Acceptors; Non-Glycosylated-sugar-Acceptors; pyruvate-water-dikinase",
            "BiGG: trnagln",
            "KEGG: C00069",
            "MetaCyc: Glycoconjugates; Lipid-hydroxy-fatty-acids; Non-Acetylated-Acetyl-Acceptors; Non-Fucosylated-Fucose-Acceptors; Non-Glycosylated-sugar-Acceptors; pyruvate-water-dikinase"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd00057",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "Alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cu2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ci(II); Copper2; Cu(II); Cu++; Cu+2; Cu2+; cupric copper; cupric ion",
            "AraCyc: CU+2",
            "BiGG: cu2",
            "BrachyCyc: CU+2",
            "ChlamyCyc: CU+2",
            "MetaCyc: CU+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cu",
        "id": "cpd00058",
        "inchikey": "JPVYNHNXODAKFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 63.0,
        "name": "Cu2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cu+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ascb",
        "abstract_compound": null,
        "aliases": [
            "Name: Ascorbate; Ascorbic acid; L-Ascorbate; L-Ascorbic acid; L-ascorbate; L-ascorbate (vitamin C); L-ascorbate acid; L-ascorbic acid; Vitamin C; ascorbate; ascorbic acid; vitamin C",
            "AraCyc: ASCORBATE",
            "BiGG: ascb__L",
            "BrachyCyc: ASCORBATE",
            "KEGG: C00072",
            "MetaCyc: ASCORBATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.51,
        "deltagerr": 0.63,
        "formula": "C6H7O6",
        "id": "cpd00059",
        "inchikey": "CIWBSHSKHKDKBQ-JLAZNSOCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "L-Ascorbate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.69;1:6:11.19;1:10:4.16;1:11:13.67;1:12:15.97",
        "pkb": "1:6:-3.57;1:7:-7.49;1:10:-7.54;1:11:-3.56;1:12:-2.98",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "met-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Amino-4methylthiobutyric acid; L-Methionine; L-met; L-methionine; Methionine; met; methionine",
            "AraCyc: MET",
            "BiGG: met__L",
            "BrachyCyc: MET",
            "KEGG: C00073",
            "MetaCyc: MET"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.11,
        "deltagerr": 1.0,
        "formula": "C5H11NO2S",
        "id": "cpd00060",
        "inchikey": "FFEARJCKVFRZRR-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "L-Methionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.53",
        "pkb": "1:4:9.50",
        "smiles": "CSCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pep",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(phosphooxy)- 2-propenoate; P-enol-pyr; P-enol-pyruvate; PEP; Phosphoenolpyruvate; Phosphoenolpyruvic acid; phosphoenolpyruvate",
            "AraCyc: PHOSPHO-ENOL-PYRUVATE",
            "BiGG: pep",
            "BrachyCyc: PHOSPHO-ENOL-PYRUVATE",
            "KEGG: C00074",
            "MetaCyc: PHOSPHO-ENOL-PYRUVATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -284.84,
        "deltagerr": 0.2,
        "formula": "C3H2O6P",
        "id": "cpd00061",
        "inchikey": "DTBNBXWJWCWCIK-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Phosphoenolpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.36;1:8:0.76;1:10:6.02",
        "pkb": "",
        "smiles": "C=C(OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "utp",
        "abstract_compound": null,
        "aliases": [
            "Name: UTP; Uridine 5'-triphosphate; Uridine triphosphate; uridine-5'-triphosphate; uridine-triphosphate",
            "AraCyc: UTP",
            "BiGG: utp",
            "BrachyCyc: UTP",
            "KEGG: C00075",
            "MetaCyc: UTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -690.16,
        "deltagerr": 1.15,
        "formula": "C9H12N2O15P3",
        "id": "cpd00062",
        "inchikey": "PGAVKCOVUIYSFO-XVFCMESISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "UTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.62;1:10:9.70;1:14:14.07;1:20:3.30;1:24:0.90;1:27:2.53;1:28:7.42",
        "pkb": "1:3:-4.33;1:9:-3.79;1:14:-3.66",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ca2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ca(2+); Ca++; Ca+2; Ca2+; Calcium cation; Calcium ion; Calcium(2+); calcium ion",
            "AraCyc: CA+2",
            "BiGG: ca2",
            "BrachyCyc: CA+2",
            "KEGG: C00076",
            "MetaCyc: CA+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ca",
        "id": "cpd00063",
        "inchikey": "BHPQYMZQTOCNFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 40.0,
        "name": "Ca2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "orn",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,5-Diaminopentanoate; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminovaleric acid; 2, 5-diaminopentanoate; 2, 5-diaminopentanoic acid; 2, 5-diaminovaleric acid; L-Ornithine; L-ornithine; Ornithine; alpha,delta-diaminovaleric acid",
            "AraCyc: L-ORNITHINE",
            "BiGG: orn; orn__L",
            "BrachyCyc: L-ORNITHINE",
            "KEGG: C00077",
            "MetaCyc: L-ORNITHINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 39.96,
        "deltagerr": 1.1,
        "formula": "C5H13N2O2",
        "id": "cpd00064",
        "inchikey": "AHLPHDHHMVZTML-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Ornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.67",
        "pkb": "1:4:9.44;1:9:10.29",
        "smiles": "[NH3+]CCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; 2-amino-3-indolylpropanic acid; L-Tryptophan; L-trp; L-tryptophan; Tryptophan; trofan; trp; tryptacin; tryptophan",
            "AraCyc: TRP",
            "BiGG: trp__L",
            "BrachyCyc: TRP",
            "KEGG: C00078",
            "MetaCyc: TRP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.08,
        "deltagerr": 0.53,
        "formula": "C11H12N2O2",
        "id": "cpd00065",
        "inchikey": "QIVBCDIJIAJPQS-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "L-Tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.16;1:14:2.54",
        "pkb": "1:12:9.40",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phe-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-alpha-Amino-beta-phenylpropionic acid; 2S-alpha-phenylalanine; L-Phenylalanine; L-phe; L-phenylalanine; endophenyl; phe; phenylalanine",
            "AraCyc: PHE",
            "BiGG: phe__L",
            "BrachyCyc: PHE",
            "KEGG: C00079",
            "MetaCyc: PHE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.62,
        "deltagerr": 0.71,
        "formula": "C9H11NO2",
        "id": "cpd00066",
        "inchikey": "COLNVLDHVKWLRT-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-Phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.47",
        "pkb": "1:12:9.45",
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h",
        "abstract_compound": null,
        "aliases": [
            "Name: H+; Hydron; Proton; hydrogen ion; proton",
            "AraCyc: PROTON",
            "BiGG: h",
            "BrachyCyc: PROTON",
            "KEGG: C00080",
            "MetaCyc: PROTON"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 0.0,
        "deltagerr": 0.0,
        "formula": "H",
        "id": "cpd00067",
        "inchikey": "GPRLSGONYQIRFK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "H+",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[H+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "itp",
        "abstract_compound": null,
        "aliases": [
            "Name: ITP; Inosine 5'-triphosphate; Inosine triphosphate; Inosine tripolyphosphate; inosine triphosphate; inosine, 5'-(tetrahydrogen triphosphate)",
            "AraCyc: ITP",
            "BiGG: itp",
            "EcoCyc: ITP",
            "KEGG: C00081",
            "MetaCyc: ITP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -619.19,
        "deltagerr": 0.92,
        "formula": "C10H12N4O14P3",
        "id": "cpd00068",
        "inchikey": "HAEJPQIATWHALX-KQYNXXCUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.0,
        "name": "ITP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:15:8.95;1:18:13.98;1:22:3.30;1:26:1.06;1:29:7.41;1:30:2.54",
        "pkb": "1:9:0.41;1:14:-3.85;1:18:-3.67",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tyr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; L-Tyrosine; L-tyr; L-tyrosine; Tyrosine; tyr; tyrosine",
            "AraCyc: TYR",
            "BiGG: tyr__L",
            "BrachyCyc: TYR",
            "KEGG: C00082",
            "MetaCyc: TYR"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.52,
        "deltagerr": 0.71,
        "formula": "C9H11NO3",
        "id": "cpd00069",
        "inchikey": "OUYCCCASQSFEME-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "L-Tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.79;1:11:2.00",
        "pkb": "1:8:-5.96;1:13:9.19",
        "smiles": "[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonyl coenzyme A; Malonyl-CoA; malonyl coenzyme A; malonyl-CoA; malonylCoenzyme A",
            "AraCyc: MALONYL-COA",
            "BiGG: malcoa",
            "BrachyCyc: MALONYL-COA",
            "KEGG: C00083",
            "MetaCyc: MALONYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -531.87,
        "deltagerr": 1.84,
        "formula": "C24H33N7O19P3S",
        "id": "cpd00070",
        "inchikey": "LTYOQGRJFJAKNA-DVVLENMVSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 849.0,
        "name": "Malonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.15;1:34:0.92;1:35:5.94;1:49:0.83;1:53:3.85",
        "pkb": "1:41:-1.06;1:43:4.92;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acald",
        "abstract_compound": null,
        "aliases": [
            "Name: AALD; Acetaldehyde; Ethanal; acetaldehyde; acetic aldehyde; aldehyde; ethanal; ethyl aldehyde",
            "AraCyc: ACETALD",
            "BiGG: acald",
            "BrachyCyc: ACETALD",
            "KEGG: C00084",
            "MetaCyc: ACETALD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.4,
        "deltagerr": 0.3,
        "formula": "C2H4O",
        "id": "cpd00071",
        "inchikey": "IKHGUXGNUITLKF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.0,
        "name": "Acetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.73",
        "pkb": "1:3:-6.87",
        "smiles": "CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "f6p",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-18719; D-Fructose 6-phosphate; D-Fructose 6-phosphoric acid; D-Fructose6-phosphate; Neuberg ester",
            "AlgaGEM: S_D_45_Fructose_32_6_45_phosphate_c; S_D_45_Fructose_32_6_45_phosphate_p",
            "AraGEM: S_D_45_Fructose_32_6_45_phosphate_c; S_D_45_Fructose_32_6_45_phosphate_p",
            "BiGG: f6p; f6p_B",
            "KEGG: C00085",
            "MetaCyc: CPD-18719"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.55,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd00072",
        "inchikey": "BGWGXPAPYGQALX-VRPWFDPXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-fructose-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.99;1:10:10.28;1:11:12.73;1:13:14.68;1:14:1.22;1:15:6.25",
        "pkb": "1:2:-4.42;1:7:-3.69;1:10:-4.86;1:11:-4.03;1:13:-3.45",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urea",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbamide; Urea; basodexan; bromisovalum; carbamide; carmol; urea",
            "AraCyc: UREA",
            "BiGG: urea",
            "BrachyCyc: UREA",
            "KEGG: C00086",
            "MetaCyc: UREA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.51,
        "deltagerr": 0.71,
        "formula": "CH4N2O",
        "id": "cpd00073",
        "inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Urea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.73",
        "pkb": "1:4:-2.37",
        "smiles": "NC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "s",
        "abstract_compound": null,
        "aliases": [
            "Name: Elemental sulfur; S; S0; S8; Sulfur; Sulfur, precipitated; elemental sulfur; orthorhombic sulfur; rhombic sulfur",
            "AlgaGEM: S_Sulfur_c",
            "AraGEM: S_Sulfur_c_b",
            "BiGG: s",
            "ChlamyCyc: S8",
            "KEGG: C00087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.0,
        "deltagerr": 0.0,
        "formula": "S",
        "id": "cpd00074",
        "inchikey": "NINIDFKCEFEMDL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "S",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[S]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "no2",
        "abstract_compound": null,
        "aliases": [
            "Name: NO2; NO2-; Nitrite; nitrite",
            "AraCyc: NITRITE",
            "BiGG: no2",
            "BrachyCyc: NITRITE",
            "KEGG: C00088",
            "MetaCyc: NITRITE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.89,
        "deltagerr": 0.71,
        "formula": "HNO2",
        "id": "cpd00075",
        "inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Nitrite",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-3.47",
        "smiles": "O=NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucr",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside; Cane sugar; Glc(alpha1->2beta)Fru; Neohancoside D; Reiniose; SUCR; Saccharose; Sucrose; alpha-D-glucopyranosyl beta-D-fructofuranoside; beta-D-fructofuranosyl-(2&harr,1)-alpha-D-glucopyranoside; saccharose; sucrose; sugar",
            "AraCyc: SUCROSE",
            "BiGG: sucr",
            "BrachyCyc: SUCROSE",
            "KEGG: C00089; G00370",
            "MetaCyc: SUCROSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.8,
        "deltagerr": 0.36,
        "formula": "C12H22O11",
        "id": "cpd00076",
        "inchikey": "CZMRCDWAGMRECN-UGDNZRGBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Sucrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.84;1:10:13.51;1:14:13.94;1:17:12.39;1:18:14.77;1:21:14.39;1:22:13.04;1:23:15.23",
        "pkb": "1:9:-4.04;1:10:-3.46;1:14:-3.69;1:17:-3.95;1:18:-2.98;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "catechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzenediol; 1,2-Dihydroxybenzene; 1,2-benzenediol; 1,2-dihydroxybenzene; 2-hydroxyphenol; Benzenediol; Brenzcatechin; C15571; Catechol; Pyrocatechol; catechol; o-Benzenediol; pyrocatechin",
            "AraCyc: CATECHOL",
            "BiGG: catechol",
            "BrachyCyc: CATECHOL",
            "KEGG: C00090; C01785; C15571",
            "MetaCyc: CATECHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.07,
        "deltagerr": 1.07,
        "formula": "C6H6O2",
        "id": "cpd00077",
        "inchikey": "YCIMNLLNPGFGHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Catechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.34;1:6:12.79",
        "pkb": "1:4:-6.29;1:6:-6.29",
        "smiles": "Oc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "succoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}; Coenzyme A, S-(hydrogen butanedioate); Succinyl coenzyme A; Succinyl-CoA; suc-CoA; suc-co-A; suc-coa; succ-CoA; succ-S-CoA; succ-S-coenzyme-A; succ-coenzyme-A; succinyl-CoA; succinyl-S-CoA; succinyl-S-coenzyme-A; succinyl-coenzyme A; succinylcoenzyme-A",
            "AraCyc: SUC-COA",
            "BiGG: succoa",
            "BrachyCyc: SUC-COA",
            "KEGG: C00091",
            "MetaCyc: SUC-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -510.27,
        "deltagerr": 1.91,
        "formula": "C25H35N7O19P3S",
        "id": "cpd00078",
        "inchikey": "VNOYUJKHFWYWIR-ITIYDSSPSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 863.0,
        "name": "Succinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.18;1:34:0.92;1:35:5.94;1:49:0.83;1:54:3.93",
        "pkb": "1:41:-1.06;1:43:4.92;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g6p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucose 6-phosphate; D-Glucose6-phosphate; D-glucopyranose-6-phosphate; Glucose 6-phosphate; Glucose-6-phosphate; Robison ester; alpha-D-glucose-6-phosphate",
            "AraCyc: D-glucose-6-phosphate",
            "BiGG: g6p",
            "BrachyCyc: D-glucose-6-phosphate",
            "KEGG: C00092",
            "MetaCyc: D-glucopyranose-6-phosphate; D-glucose-6-phosphate; Glucose-6-phosphate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.95,
        "deltagerr": 0.16,
        "formula": "C6H11O9P",
        "id": "cpd00079",
        "inchikey": "NBSCHQHZLSJFNQ-GASJEMHNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd26836",
        "mass": 259.0,
        "name": "D-glucose-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyc3p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glycerol 1-phosphate; D-glycerol 1-phosphate; D-glycerol-1-phosphate; GLYC-3-P; Glycerol 3-phosphate; Glycerol-3-phosphate; Glycerol3-phosphate; Glycerophosphoric acid; L-G3P; L-glycerol 3-phosphate; alpha-glycerophosphate; alpha-glycerophosphoric acid; glycerol 3-phosphate; glycerol-3-phosphate; sn-Glycerol 3-phosphate; sn-glycerol 3-phosphate; sn-glycerol-3-phosphate",
            "AraCyc: GLYCEROL-3P",
            "BiGG: glyc3p",
            "BrachyCyc: GLYCEROL-3P",
            "KEGG: C00093",
            "MetaCyc: GLYCEROL-3P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -252.48,
        "deltagerr": 0.25,
        "formula": "C3H7O6P",
        "id": "cpd00080",
        "inchikey": "AWUCVROLDVIAJX-GSVOUGTGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Glycerol-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.57;1:6:13.66;1:8:1.51;1:10:6.53",
        "pkb": "1:1:-2.97;1:6:-3.39",
        "smiles": "O=P([O-])([O-])OC[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "so3",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisulfite; H2SO3; HSO3; HSO3-; Hydrogen sulfite; SO3; SO3-2; Sulfite; Sulfite (HSO3)-; Sulfurous acid; bisulfite; hydrogen sulfite; hydrogensulfite; sulfite; sulfurous acid; trioxosulfate(2-)",
            "AraCyc: HSO3; SO3",
            "BiGG: so3",
            "BrachyCyc: SO3",
            "KEGG: C00094; C11481",
            "MetaCyc: H2SO3; HSO3; SO3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.63,
        "deltagerr": 0.71,
        "formula": "HO3S",
        "id": "cpd00081",
        "inchikey": "LSNNMFCWUKXFEE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 81.0,
        "name": "Sulfite",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:7.30;1:3:1.70",
        "pkb": "",
        "smiles": "O=S([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fru",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructose; D-arabino-Hexulose; Fructofuranose; Fruit sugar; Levulose",
            "AlgaGEM: S_D_45_Fructose_c",
            "AraGEM: S_D_45_Fructose_c",
            "BiGG: fru",
            "KEGG: C00095",
            "MetaCyc: Fructofuranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd00082",
        "inchikey": "RFSUNEUAIZKAJO-VRPWFDPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.28;1:7:12.73;1:9:14.47;1:10:13.91;1:12:15.00",
        "pkb": "1:3:-4.42;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:10:-3.69;1:12:-2.98",
        "smiles": "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdpmann",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-D-mannose; GDP-alpha-D-mannose; GDP-mannose; guanosine diphosphate mannose; guanosine diphosphomannose; guanosine pyrophosphate mannose",
            "AraCyc: GDP-MANNOSE",
            "BiGG: gdpmann",
            "BrachyCyc: GDP-MANNOSE",
            "KEGG: C00096; G10614",
            "MetaCyc: GDP-MANNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -673.08,
        "deltagerr": 3.7,
        "formula": "C16H23N5O16P2",
        "id": "cpd00083",
        "inchikey": "MVMSCBBUIHUTGJ-WONUKNIPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "GDP-mannose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.58;1:15:10.15;1:19:13.98;1:23:3.18;1:27:1.73;1:34:12.02;1:37:14.81;1:38:13.22",
        "pkb": "1:14:-3.85;1:19:-3.67;1:34:-3.96;1:37:-3.68;1:38:-3.65",
        "smiles": "Nc1nc2c(ncn2C2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cys-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Cys; L-2-Amino-3-mercaptopropionic acid; L-Cysteine; L-cys; L-cysteine; cys; cysteine",
            "AraCyc: CYS",
            "BiGG: cys__L",
            "BrachyCyc: CYS",
            "KEGG: C00097",
            "MetaCyc: CYS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.83,
        "deltagerr": 0.71,
        "formula": "C3H7NO2S",
        "id": "cpd00084",
        "inchikey": "XUJNEKJLAYXESH-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "L-Cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.35;1:7:10.17",
        "pkb": "1:4:9.05",
        "smiles": "[NH3+][C@@H](CS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ala-B",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Aminopropanoate; 3-Aminopropionic acid; 3-aminopropanoate; 3-ammoniopropanoate; 3-azaniumylpropanoate; beta-Alanine; beta-alanine",
            "AraCyc: B-ALANINE",
            "BiGG: ala_B",
            "BrachyCyc: B-ALANINE",
            "KEGG: C00099",
            "MetaCyc: B-ALANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.06,
        "deltagerr": 1.26,
        "formula": "C3H7NO2",
        "id": "cpd00085",
        "inchikey": "UCMIRNVEIXFBKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "beta-Alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.08",
        "pkb": "1:6:10.31",
        "smiles": "[NH3+]CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Propanoyl-CoA; Propionyl coenzyme A; Propionyl-CoA; n-propionyl-CoA; propanoyl-CoA; propionyl-CoA; propionyl-coenzyme A",
            "AraCyc: PROPIONYL-COA",
            "BiGG: ppcoa",
            "BrachyCyc: PROPIONYL-COA",
            "KEGG: C00100",
            "MetaCyc: PROPIONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -420.35,
        "deltagerr": 2.03,
        "formula": "C24H36N7O17P3S",
        "id": "cpd00086",
        "inchikey": "QAQREVBBADEHPA-IEXPHMLFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "Propionyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thf",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-THFA; (6S)-Tetrahydrofolate; (6S)-Tetrahydrofolic acid; (6S)-tetrahydrofolate; 5,6,7,8-Tetrahydrofolate; 5,6,7,8-tetrahydrofolate; 5,6,7,8-tetrahydrofolic acid; 5-6-7-8-Tetrahydrofolate; FH4; H4F; H4PteGlu; H4PteGlu1; THF; Tetrahydrofolate; Tetrahydrofolic acid; folate-H4; tetra-H-folate; tetrahydrafolate; tetrahydrofolate; tetrahydrofolic acid; tetrahydropteroyl mono-L-glutamate; tetrahydropteroylglutamate; th-folate; vitamin B9",
            "AraCyc: THF",
            "BiGG: thf",
            "BrachyCyc: THF",
            "KEGG: C00101",
            "MetaCyc: THF"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -113.97,
        "deltagerr": 3.02,
        "formula": "C19H21N7O6",
        "id": "cpd00087",
        "inchikey": "MSTNYGQPCMXVAQ-RYUDHWBXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "Tetrahydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.82;1:12:17.62;1:22:15.90;1:28:4.20;1:32:3.46",
        "pkb": "1:3:0.73;1:12:-3.23;1:14:2.78",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCIP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-cyclohexadien-1-ol; 2,5-cyclohexadien-1-one; 2,6-Dichloroindophenol; 2,6-Dichlorophenolindophenol; 2,6-dichloro-4-((4-hydroxyphenyl)imino)-2,5-cyclohexadien-1-one-2,6-dichloroindophenol; 2,6-dichloro-4-[(4-hydroxyphenyl)imino]; 2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one; 2,6-dichlorophenolindophenol; DCIP; DCPIP; dichloroindophenol; oxidized 2,6-dichlorophenolindophenol; oxidized DCIP; oxidized DCPIP; oxidized dichloroindophenol",
            "EcoCyc: DCPIP",
            "KEGG: C00102",
            "MetaCyc: DCPIP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.1,
        "deltagerr": 4.39,
        "formula": "C12H7Cl2NO2",
        "id": "cpd00088",
        "inchikey": "CCBICDLNWJRFPO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "2,6-dichloroindophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.85",
        "pkb": "1:2:0.13;1:17:-6.36",
        "smiles": "O=C1C(Cl)=CC(=Nc2ccc(O)cc2)C=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g1p",
        "abstract_compound": null,
        "aliases": [
            "Name: Cori ester; D-Glucose 1-phosphate; D-Glucose alpha-1-phosphate; D-Glucose1-phosphate; D-glucose 1-phosphate; D-glucose-1-phosphate; D-glucose-alpha-1-phosphate; alpha-D-Glucose 1-phosphate; alpha-D-Glucose-1-phosphate; alpha-D-glucopyranose 1-phosphate; alpha-D-glucose 1-phosphate; alpha-D-glucose-1-P; alpha-glucose-1-phosphate; cori ester; glucose 1-phosphate; glucose-1P",
            "AraCyc: GLC-1-P",
            "BiGG: g1p",
            "BrachyCyc: GLC-1-P",
            "KEGG: C00103",
            "MetaCyc: GLC-1-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -430.78,
        "deltagerr": 1.51,
        "formula": "C6H11O9P",
        "id": "cpd00089",
        "inchikey": "HXXFSFRBOHSIMQ-VFUOTHLCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Glucose-1-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.22;1:11:14.42;1:12:1.16;1:13:6.22;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "idp",
        "abstract_compound": null,
        "aliases": [
            "Name: IDP; Inosine 5'-diphosphate; Inosine diphosphate; inosine diphosphate; riboxin",
            "BiGG: idp",
            "EcoCyc: IDP",
            "KEGG: C00104",
            "MetaCyc: IDP",
            "PlantCyc: IDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -411.24,
        "deltagerr": 0.96,
        "formula": "C10H12N4O11P2",
        "id": "cpd00090",
        "inchikey": "JPXZQMKKFWMMGK-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "IDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:15:8.95;1:18:13.98;1:22:3.21;1:25:1.80;1:26:7.41",
        "pkb": "1:6:-4.98;1:9:0.56;1:14:-3.85;1:18:-3.67",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ump",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-UMP; 5'-uridylic acid (8CI)(9CI); 5'Uridylic acid; UMP; Uridine 5'-monophosphate; Uridine monophosphate; Uridylic acid; uridine 5'-monophosphate; uridine 5'-phosphate; uridine monophosphate; uridine-5'-monophosphate; uridine-5'-phosphate; uridine-monophosphate; uridine-phosphate; uridylate",
            "AraCyc: UMP",
            "BiGG: ump",
            "BrachyCyc: UMP",
            "KEGG: C00105",
            "MetaCyc: UMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -270.74,
        "deltagerr": 1.36,
        "formula": "C9H11N2O9P",
        "id": "cpd00091",
        "inchikey": "DJJCXFVJDGTHFX-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "UMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.63;1:10:9.70;1:14:14.07;1:19:1.23;1:20:6.25",
        "pkb": "1:3:-4.29;1:9:-3.79;1:14:-3.66;1:17:-5.40",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ura",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-(1H,3H)-pyrimidinedione (9CI); Uracil; uracil",
            "AraCyc: URACIL",
            "BiGG: ura",
            "BrachyCyc: URACIL",
            "KEGG: C00106",
            "MetaCyc: URACIL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.06,
        "deltagerr": 0.97,
        "formula": "C4H4N2O2",
        "id": "cpd00092",
        "inchikey": "ISAKRJDGNUQOIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Uracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.80;1:6:13.76",
        "pkb": "1:5:-5.51",
        "smiles": "O=c1cc[nH]c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anth",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminobenzoate; 2-aminobenzoate; 2-aminobenzoic acid; Anthranilate; Anthranilic acid; Vitamin L1; anthranilate; anthranilic acid; o-Aminobenzoic acid; o-aminobenzoate; o-aminobenzoic acid; vitamin L1",
            "AraCyc: ANTHRANILATE",
            "BiGG: anth",
            "BrachyCyc: ANTHRANILATE",
            "KEGG: C00108",
            "MetaCyc: ANTHRANILATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10.14,
        "deltagerr": 0.69,
        "formula": "C7H6NO2",
        "id": "cpd00093",
        "inchikey": "RWZYAGGXGHYGMB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Anthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.44;1:8:4.89",
        "pkb": "1:6:1.95",
        "smiles": "Nc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2obut",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ketobutyric acid; 2-Oxobutanoate; 2-Oxobutanoic acid; 2-Oxobutyrate; 2-Oxobutyric acid; 2-keto-butyrate; 2-ketobutyrate; 2-ketobutyric acid; 2-oxo-butyrate; 2-oxobutanoate; 2-oxobutanoic acid; 2-oxobutyrate; 2-oxobutyric acid; a-ketobutyric acid; alpha-Ketobutyrate; alpha-Ketobutyric acid; alpha-ketobutyrate; alpha-ketobutyric acid; alpha-oxobutyric acid",
            "AraCyc: 2-OXOBUTANOATE",
            "BiGG: 2obut",
            "BrachyCyc: 2-OXOBUTANOATE",
            "KEGG: C00109",
            "MetaCyc: 2-OXOBUTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.85,
        "deltagerr": 0.84,
        "formula": "C4H5O3",
        "id": "cpd00094",
        "inchikey": "TYEYBOSBBBHJIV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "2-Oxobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.19",
        "pkb": "1:4:-9.65",
        "smiles": "CCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhap",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-2-oxopropyl phosphate; DHAP; Dihydroxyacetone phosphate; Dihydroxyacetonephosphate; Glycerone phosphate; di-OH-acetone-P; dihydroxy-acetone phosphate; dihydroxy-acetone-phosphate; dihydroxyacetone 3-phosphate; dihydroxyacetone phosphate; dihydroxyacetone-P; dihydroxyacetone-phosphate; glycerone phosphate; glycerone-phosphate",
            "AraCyc: DIHYDROXY-ACETONE-PHOSPHATE",
            "BiGG: dhap",
            "BrachyCyc: DIHYDROXY-ACETONE-PHOSPHATE",
            "KEGG: C00111",
            "MetaCyc: DIHYDROXY-ACETONE-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -261.59,
        "deltagerr": 0.14,
        "formula": "C3H5O6P",
        "id": "cpd00095",
        "inchikey": "GNGACRATGGDKBX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Glycerone-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.80;1:4:16.69;1:7:1.19;1:8:6.22",
        "pkb": "1:1:-3.32;1:9:-8.44",
        "smiles": "O=C(CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdp",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP; Cytidine 5'-diphosphate; Cytidine diphosphate; cytidine-5'-diphosphate; cytidine-diphosphate",
            "AraCyc: CDP",
            "BiGG: cdp",
            "BrachyCyc: CDP",
            "KEGG: C00112",
            "MetaCyc: CDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -418.46,
        "deltagerr": 1.06,
        "formula": "C9H13N3O11P2",
        "id": "cpd00096",
        "inchikey": "ZWIADYZPOWUWEW-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "CDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.56;1:8:14.03;1:12:3.14;1:15:7.42;1:16:1.74;1:25:19.22",
        "pkb": "1:2:-4.79;1:6:-3.79;1:8:-3.66;1:21:4.33",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pqq",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7,9-tricarboxy-1H-pyrrolo[2,3-f]quinoline-4,5-dione; 4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9- tricarboxylate; 4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate; Methoxatin; PQQ; Pyrrolo-quinoline quinone; Pyrroloquinoline quinone; Pyrroloquinoline-quinone; pyrroloquinoline quinone",
            "BiGG: pqq",
            "EcoCyc: PQQ",
            "KEGG: C00113",
            "MetaCyc: PQQ",
            "PlantCyc: PQQ"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -214.21,
        "deltagerr": 2.77,
        "formula": "C14H3N2O8",
        "id": "cpd00097",
        "inchikey": "MMXZSJMASHPLLR-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Pyrroloquinoline-quinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.46;1:15:3.65;1:19:2.78;1:23:0.83",
        "pkb": "1:6:5.52",
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c2c(n1)C(=O)C(=O)c1cc(C(=O)[O-])[nH]c1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-hydroxyethyl)trimethylammonium; Bilineurine; Choline; choline",
            "AraCyc: CHOLINE",
            "BiGG: chol",
            "BrachyCyc: CHOLINE",
            "KEGG: C00114",
            "MetaCyc: CHOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 12.19,
        "deltagerr": 1.97,
        "formula": "C5H14NO",
        "id": "cpd00098",
        "inchikey": "OEYIOHPDSNJKLS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "Choline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.97",
        "pkb": "1:5:-3.25",
        "smiles": "C[N+](C)(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cl",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloride; Chloride ion; Cl-; HCl; Hydrochloric acid; Hydrochloride; Hydrogen chloride; chloride; chloride ion; hydrochloric acid; hydrogen chloride",
            "AraCyc: CL-",
            "BiGG: cl",
            "BrachyCyc: CL-",
            "KEGG: C00698; C01327",
            "MetaCyc: CL-; HCL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl",
        "id": "cpd00099",
        "inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Cl-",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyc",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-Propanetriol; 1,2,3-Trihydroxypropane; 1,2,3-trihydroxypropane; 1,2,3-trihydroxypropanol; GLYC; Glycerin; Glycerol; glycerin; glycerol",
            "AraCyc: GLYCEROL",
            "BiGG: glyc",
            "BrachyCyc: GLYCEROL",
            "KEGG: C00116",
            "MetaCyc: GLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.09,
        "deltagerr": 0.46,
        "formula": "C3H8O3",
        "id": "cpd00100",
        "inchikey": "PEDCQBHIVMGVHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "Glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.61;1:5:15.17;1:6:16.06",
        "pkb": "1:4:-3.37;1:5:-2.97;1:6:-2.97",
        "smiles": "OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "r5p",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-15317; D-Ribose 5-phosphate; D-ribose 5'-phosphate; D-ribose 5-phosphate; D-ribose-5-P; D-ribose-5-phosphate; D-ribose-5-phosphoric acid; RIBOSE-5P; Ribose 5-phosphate; aldehydo-D-ribose 5-phosphate; alpha-D-Ribose5-phosphate; alpha-D-ribose-5-phosphate; keto-D-ribose 5-phosphate; ribose-5-P; ribose-5-phosphate; ribose-5-phosphoric acid; ribose-5P",
            "AraCyc: RIBOSE-5P",
            "BiGG: r5p",
            "BrachyCyc: RIBOSE-5P",
            "KEGG: C00117",
            "MetaCyc: CPD-15317; CPD-15895; RIBOSE-5P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -394.12,
        "deltagerr": 1.32,
        "formula": "C5H9O8P",
        "id": "cpd00101",
        "inchikey": "KTVPXOYAKDPRHY-SOOFDHNKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "ribose-5-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.91;1:13:14.31;1:14:11.31",
        "pkb": "1:9:-4.39;1:11:-3.68;1:13:-3.94;1:14:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g3p",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-Hydroxy-3-(phosphonooxy)-propanal; (2R)-2-hydroxy-3-(phosphonooxy)-propanal; (2R)-2-hydroxy-3-(phosphooxy)-propanal; 3-phosphoglyceraldehyde; D-Glyceraldehyde 3-phosphate; D-glyceraldehyde 3-phosphate; D-glyceraldehyde-3-P; D-glyceraldehyde-3-phosphate; GAP; Glyceraldehyde 3-phosphate; Glyceraldehyde-3-phosphate; Glyceraldehyde3-phosphate; gap; glyceraldehyde 3-phosphate; glyceraldehyde-3-P; glyceraldehyde-P; glyceraldehyde-phosphate; triose phosphate",
            "AraCyc: GAP",
            "BiGG: g3p",
            "BrachyCyc: GAP",
            "KEGG: C00118",
            "MetaCyc: GAP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -260.28,
        "deltagerr": 0.16,
        "formula": "C3H5O6P",
        "id": "cpd00102",
        "inchikey": "LXJXRIRHZLFYRP-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Glyceraldehyde3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.86;1:8:1.40;1:10:6.42",
        "pkb": "1:1:-7.63;1:6:-3.76",
        "smiles": "O=C[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Phospho-alpha-D-ribose 1-diphosphate; 5-Phospho-alpha-D-ribose1-diphosphate; 5-Phosphoribosyl 1-pyrophosphate; 5-Phosphoribosyl diphosphate; 5-phospho-alpha-D-ribose 1-diphosphate; 5-phospho-ribosyl-pyrophosphate; 5-phosphoribosyl 1-pyrophosphate; 5-phosphoribosyl diphosphate; 5-phosphoribosyl-1-PP; 5-phosphoribosyl-1-pyrophosphate; 5-phosphoribosyl-PP; 5-phosphoribosylpyrophosphate; PRPP; alpha-D-5-P-RibosylPP; alpha-D-5-phosphoribosylPP; phosphoribosylpyrophosphate",
            "AraCyc: PRPP",
            "BiGG: prpp",
            "BrachyCyc: PRPP",
            "KEGG: C00119",
            "MetaCyc: PRPP"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -713.37,
        "deltagerr": 0.41,
        "formula": "C5H9O14P3",
        "id": "cpd00103",
        "inchikey": "PQGCEDQWHSBAJP-TXICZTDVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "PRPP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.28;1:10:13.91;1:12:1.79;1:17:7.45;1:18:3.10;1:20:1.09;1:21:6.22",
        "pkb": "1:2:-4.40;1:7:-3.96;1:10:-3.68",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "btn",
        "abstract_compound": null,
        "aliases": [
            "Name: BIOT; Biotin; Coenzyme R; D-Biotin; Vitamin H; biotin; coenzyme R; d-biotin; vitamin H",
            "AraCyc: BIOTIN",
            "BiGG: btn",
            "BrachyCyc: BIOTIN",
            "KEGG: C00120",
            "MetaCyc: BIOTIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -109.02,
        "deltagerr": 2.21,
        "formula": "C10H15N2O3S",
        "id": "cpd00104",
        "inchikey": "YBJHBAHKTGYVGT-ZKWXMUAHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "BIOT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.55;1:15:4.40",
        "pkb": "1:11:-1.86",
        "smiles": "O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rib-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribofuranose; D-Ribose; alpha D-ribose; alpha-D-ribofuranose",
            "AlgaGEM: S_D_45_Ribose_c",
            "BiGG: rib__D",
            "BrachyCyc: CPD-10330",
            "KEGG: C00121",
            "MetaCyc: CPD-10330; D-Ribofuranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.28,
        "deltagerr": 0.36,
        "formula": "C5H10O5",
        "id": "cpd00105",
        "inchikey": "HMFHBZSHGGEWLO-SOOFDHNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "D-Ribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.90;1:8:14.86;1:9:14.15;1:10:11.31",
        "pkb": "1:3:-4.39;1:6:-3.68;1:8:-2.98;1:9:-3.94;1:10:-4.39",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fum",
        "abstract_compound": null,
        "aliases": [
            "Name: Fumarate; Fumaric acid; fum; fumarate; fumaric acid; trans-Butenedioic acid",
            "AraCyc: FUM",
            "BiGG: fum",
            "BrachyCyc: FUM",
            "KEGG: C00122",
            "MetaCyc: FUM"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -124.33,
        "deltagerr": 0.29,
        "formula": "C4H2O4",
        "id": "cpd00106",
        "inchikey": "VZCYOOQTPOCHFL-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Fumarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.35;1:7:4.22",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "leu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-2-amino-4-methylvaleric acid; (2S)-alpha-Leucine; (2S)-alpha-leucine; 2-Amino-4-methylvaleric acid; 2-amino-4-methylvaleric acid; L-Leucine; L-leu; L-leucine; leu; leucine",
            "AraCyc: LEU",
            "BiGG: leu__L",
            "BrachyCyc: LEU",
            "KEGG: C00123",
            "MetaCyc: LEU"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.25,
        "deltagerr": 0.55,
        "formula": "C6H13NO2",
        "id": "cpd00107",
        "inchikey": "ROHFNLRQFUQHCH-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "L-Leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.79",
        "pkb": "1:4:9.52",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gal",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-Galactose; D-Galactopyranose; D-Galactose; D-galactopyranose; GALC; aldehydo-D-galactose",
            "AlgaGEM: S_D_45_Galactose_c",
            "AraGEM: S_D_45_Galactose_c",
            "BiGG: gal",
            "KEGG: C00124",
            "MetaCyc: CPD-15590; D-galactopyranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.28,
        "deltagerr": 1.54,
        "formula": "C6H12O6",
        "id": "cpd00108",
        "inchikey": "WQZGKKKJIJFFOK-SVZMEOIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ficytc",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c3+; Ferricytochrome c; Ferricytochromec-553",
            "AlgaGEM: S_Ferricytochrome_32_c_c",
            "AraGEM: S_Ferricytochrome_32_c_c",
            "BiGG: ficytC; ficytc; ficytcc553",
            "JM_Creinhardtii: Ferri; Ferri_c; Ferri_m",
            "KEGG: C00125"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H42FeN8O8R4S2",
        "id": "cpd00109",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "Cytochrome c3+",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.65;1:39:4.21;1:49:12.95;1:57:13.56",
        "pkb": "1:9:2.98;1:19:2.53;1:64:2.05;1:65:1.55",
        "smiles": "*NC(=O)[C@H](CSC(C)C1=C(C)C2=N/C1=C\\c1c(C)c(CCC(=O)[O-])c3n1[Fe+]n1/c(c(C)c(C(C)SC[C@H](NC(*)=O)C(=O)N*)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "focytc",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c2+; Ferrocytochrome c; Ferrocytochromec-553; Reduced cytochrome c",
            "AlgaGEM: S_Ferrocytochrome_32_c_c",
            "AraGEM: S_Ferrocytochrome_32_c_c",
            "BiGG: focytC; focytc; focytcc553",
            "JM_Creinhardtii: Ferro; Ferro_c; Ferro_m",
            "KEGG: C00126"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H42FeN8O8R4S2",
        "id": "cpd00110",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "Cytochrome c2+",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.72;1:39:4.27;1:49:12.97;1:57:13.58",
        "pkb": "1:9:3.06;1:19:2.59;1:64:2.08;1:65:1.56",
        "smiles": "*NC(=O)[C@H](CSC(C)C1=C(C)C2=N/C1=C\\c1c(C)c(CCC(=O)[O-])c3n1[Fe]n1/c(c(C)c(C(C)SC[C@H](NC(*)=O)C(=O)N*)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gthox",
        "abstract_compound": null,
        "aliases": [
            "Name: GSSG; Glutathione disulfide; Oxidized glutathione; Oxidized glutathione glucose substituted; Oxiglutatione; glutathione disulfide; glutathione ox; glutathione oxidized; oxidized glutathione",
            "AraCyc: OXIDIZED-GLUTATHIONE",
            "BiGG: gthox",
            "BrachyCyc: OXIDIZED-GLUTATHIONE",
            "KEGG: C00127",
            "MetaCyc: OXIDIZED-GLUTATHIONE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -148.91,
        "deltagerr": 2.24,
        "formula": "C20H30N6O12S2",
        "id": "cpd00111",
        "inchikey": "YPZRWBKMTBYPTK-BJDJZHNGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Oxidized glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.44;1:10:13.45;1:13:3.29;1:26:13.99;1:30:3.88;1:39:2.03",
        "pkb": "1:16:9.61;1:38:9.01",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-N-acetylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-N-acetyl-beta-neuraminate; CMP-N-acetylneuraminate; CMP-N-acetylneuraminic acid; cytidine monophosphate N-acetyl-beta-neuraminate; cytidine monophosphate N-acetyl-beta-neuraminic acid; cytidine monophosphate N-acetylneuraminate; cytidine monophosphate N-acetylneuraminic acid",
            "BiGG: cmpacna",
            "BrachyCyc: CMP-N-ACETYL-NEURAMINATE",
            "KEGG: C00128; G10616",
            "MaizeCyc: CMP-N-ACETYL-NEURAMINATE",
            "MetaCyc: CMP-N-ACETYL-NEURAMINATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -610.28,
        "deltagerr": 3.06,
        "formula": "C20H29N4O16P",
        "id": "cpd00112",
        "inchikey": "TXCIAUNLDRJGJZ-BILDWYJOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.0,
        "name": "CMP-N-acetylneuraminate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.93;1:14:1.41;1:22:13.94;1:24:12.27;1:36:12.77;1:37:14.56;1:38:13.23",
        "pkb": "1:22:-3.66;1:24:-3.79;1:27:4.15;1:37:-3.52;1:38:-3.63",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ipdp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylbut-3-enyl diphosphate; 3-methylbut-3-enyl pyrophosphate; IPP; Isopentenyl diphosphate; Isopentenyldiphosphate; delta(3)-isopentenyl-PP; delta3-Isopentenyl diphosphate; delta3-Methyl-3-butenyl diphosphate; delta3-isopentenyl-PP; isopentenyl diphosphate; isopentenyl pyrophosphate; isopentenyl-pp",
            "AraCyc: DELTA3-ISOPENTENYL-PP",
            "BiGG: ipdp",
            "BrachyCyc: DELTA3-ISOPENTENYL-PP",
            "KEGG: C00129",
            "MetaCyc: DELTA3-ISOPENTENYL-PP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -341.56,
        "deltagerr": 0.76,
        "formula": "C5H10O7P2",
        "id": "cpd00113",
        "inchikey": "NUHSROFQTUXZQQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Isopentenyldiphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.22;1:8:1.78;1:9:7.42",
        "pkb": "",
        "smiles": "C=C(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "imp",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-IMP; 5'-Inosinate; 5'-Inosine monophosphate; 5'-Inosinic acid; 5'-inosinate; 5'-inosine monophosphate; 5'-inosinic acid; IMP; Inosine 5'-monophosphate; Inosine 5'-phosphate; Inosine monophosphate; Inosinic acid; inosinate; inosine 5'-monophosphate; inosine 5'-phosphate; inosine monophosphate; inosine-5'-phosphate; ribosylhypoxanthine monophosphate",
            "AraCyc: IMP",
            "BiGG: imp",
            "BrachyCyc: IMP",
            "KEGG: C00130",
            "MetaCyc: IMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -194.95,
        "deltagerr": 0.51,
        "formula": "C10H11N4O8P",
        "id": "cpd00114",
        "inchikey": "GRSZFWQUAKGDAV-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "IMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:15:8.93;1:18:13.98;1:21:1.31;1:22:6.25",
        "pkb": "1:6:-5.33;1:7:-4.50;1:9:0.49;1:14:-3.85;1:18:-3.67",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "datp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyadenosine 5'-triphosphate; 2'-deoxyATP; 2'-deoxyadenosine triphosphate; 2'-deoxyadenosine-5'-triphosphate; Deoxyadenosine 5'-triphosphate; Deoxyadenosine triphosphate; dATP; deoxy-ATP; deoxyadenosine-triphosphate",
            "AraCyc: DATP",
            "BiGG: datp",
            "BrachyCyc: DATP",
            "KEGG: C00131",
            "MetaCyc: DATP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -508.49,
        "deltagerr": 0.87,
        "formula": "C10H13N5O12P3",
        "id": "cpd00115",
        "inchikey": "SUYVUBYJARFZHO-RRKCRQDMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "dATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:13.98;1:21:3.29;1:25:0.90;1:28:7.42;1:29:1.55",
        "pkb": "1:6:-7.43;1:9:-1.03;1:14:4.95;1:17:-3.24",
        "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meoh",
        "abstract_compound": null,
        "aliases": [
            "Name: CH3OH; MeOH; MetOH; Methanol; Methyl alcohol; carbinol; methanol; methyl alcohol; wood alcohol",
            "AraCyc: METOH",
            "BiGG: meoh",
            "BrachyCyc: METOH",
            "KEGG: C00132",
            "MetaCyc: METOH"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.94,
        "deltagerr": 0.71,
        "formula": "CH4O",
        "id": "cpd00116",
        "inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "Methanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.78",
        "pkb": "1:2:-2.46",
        "smiles": "CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ala-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2-Aminopropionic acid; D-Ala; D-Alanine; D-ala; D-alanine",
            "AraCyc: D-ALANINE",
            "BiGG: ala__D",
            "BrachyCyc: D-ALANINE",
            "KEGG: C00133",
            "MetaCyc: D-ALANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.51,
        "deltagerr": 0.37,
        "formula": "C3H7NO2",
        "id": "cpd00117",
        "inchikey": "QNAYBMKLOCPYGJ-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "D-Alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.47",
        "pkb": "1:6:9.48",
        "smiles": "C[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptrc",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Butanediamine; 1,4-Diaminobutane; 1,4-butanediamine; 1,4-diaminobutane; Butane-1,4-diamine; PUTR; Putrescine; Tetramethylenediamine; diaminobutane; putrescine; tetramethylenediamine",
            "AraCyc: PUTRESCINE",
            "BiGG: ptrc",
            "BrachyCyc: PUTRESCINE",
            "KEGG: C00134",
            "MetaCyc: PUTRESCINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 124.95,
        "deltagerr": 0.73,
        "formula": "C4H14N2",
        "id": "cpd00118",
        "inchikey": "KIDHWZJUCRJVML-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "Putrescine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.51;1:6:9.90",
        "smiles": "[NH3+]CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "his-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-alpha-amino-1H-imidazole-4-propanoic acid; L-Histidine; L-his; L-histidine; alpha-amino-4-imidazoleproprionic acid; glyoxaline-5-alanine; his; histidine",
            "AraCyc: HIS",
            "BiGG: his__L",
            "BrachyCyc: HIS",
            "KEGG: C00135",
            "MetaCyc: HIS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.85,
        "deltagerr": 0.98,
        "formula": "C6H9N3O2",
        "id": "cpd00119",
        "inchikey": "HNDVDQJCIGZPNO-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "L-Histidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.10;1:9:1.85",
        "pkb": "1:2:6.14;1:11:9.25",
        "smiles": "[NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "btcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Butanoyl-CoA; Butyryl-CoA; Coenzyme A, S-butanoate; butanoyl-CoA; butyryl-CoA; butyryl-coenzyme A",
            "AraCyc: BUTYRYL-COA",
            "BiGG: btcoa",
            "CornCyc: BUTYRYL-COA",
            "KEGG: C00136",
            "MetaCyc: BUTYRYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -782.59,
        "deltagerr": 3.56,
        "formula": "C25H38N7O17P3S",
        "id": "cpd00120",
        "inchikey": "CRFNGMNYKDXRTN-HDRJHVAISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "Butyryl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "inost",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,5/4,6 inositol; 1D-myo-Inositol; 1L-myo-Inositol; Bios I; Cyclohexitol; D-myo-Inositol; Dambose; Inositol; L-myo-Inositol; M-inositol; Meat sugar; chiro-inositol; cis-1,2,3,5-trans-4,6-Cyclohexanehexol; dambose; inositol; m-inositol; meso-Inositol; meso-inositol; mesoinositol; myo-Inositol; myo-inositol",
            "AraCyc: MYO-INOSITOL",
            "BiGG: inost",
            "BrachyCyc: MYO-INOSITOL",
            "KEGG: C00137",
            "MetaCyc: MYO-INOSITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.51,
        "deltagerr": 1.78,
        "formula": "C6H12O6",
        "id": "cpd00121",
        "inchikey": "CDAISMWEOUEBRE-GPIVLXJGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.69;1:6:15.07;1:8:14.39;1:10:13.60;1:11:12.91;1:12:12.29",
        "pkb": "1:4:-3.65;1:6:-3.65;1:8:-3.65;1:10:-3.65;1:11:-3.65;1:12:-3.65",
        "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acgam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2-deoxy-D-glucose; GlcNAc; N-Acetyl-D-glucosamine; N-Acetylchitosamine",
            "AraCyc: N-acetyl-D-glucosamine",
            "BiGG: acgam",
            "CornCyc: N-acetyl-D-glucosamine",
            "KEGG: C00140",
            "MetaCyc: N-acetyl-D-glucosamine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.49,
        "deltagerr": 0.61,
        "formula": "C8H15NO6",
        "id": "cpd00122",
        "inchikey": "OVRNDRQMDRJTHS-RTRLPJTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27608",
        "mass": 221.0,
        "name": "N-Acetyl-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.29;1:7:11.60;1:9:13.45;1:11:14.92;1:12:12.81",
        "pkb": "1:5:-3.52;1:6:-4.53;1:7:-4.23;1:9:-3.63;1:11:-2.98;1:15:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mob",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Keto-3-methylbutyric acid; 2-Ketovaline; 2-Oxo-3-methylbutanoate; 2-Oxoisopentanoate; 2-Oxoisovalerate; 2-keto-3-methylbutyric acid; 2-keto-isovalerate; 2-ketovaline; 2-oxo-3-methylbutanoate; 2-oxoisopentanoate; 2-oxoisovalerate; 3-Methyl-2-oxobutanoate; 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutyric acid; 3-methyl-2-oxobutanoate; 3-methyl-2-oxobutyrate; 3MOB; alpha-Ketovaline; alpha-keto-isovalerate; alpha-keto-isovaleric acid; alpha-keto-valine; alpha-ketoisopentanoic acid; alpha-ketovaline; alpha-oxoisovalerate",
            "AraCyc: 2-KETO-ISOVALERATE",
            "BiGG: 3mob",
            "BrachyCyc: 2-KETO-ISOVALERATE",
            "KEGG: C00141",
            "MetaCyc: 2-KETO-ISOVALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.23,
        "deltagerr": 0.36,
        "formula": "C5H7O3",
        "id": "cpd00123",
        "inchikey": "QHKABHOOEWYVLI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "3-Methyl-2-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.37",
        "pkb": "1:4:-9.72",
        "smiles": "CC(C)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Phosphomononucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Phosphomononucleotide"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O7PR",
        "id": "cpd00124",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "3'-Phosphomononucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "mlthf",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-5,10-Methylenetetrahydrofolate; 5,10-Methylene-THF; 5,10-Methylenetetrahydrofolate; 5,10-methylene-H4PteGlu1; 5,10-methylene-THF; 5,10-methylenetetrahydrofolate; 5,10-methylenetetrahydrofolate mono-L-glutamate; 5,10-methylenetetrahydropteroyl mono-L-glutamate; 5-10-Methylenetetrahydrofolate; N5,N10-methylenetetrahydrofolate; N5,N10-methylenetetrahydrofolate mono-L-glutamate",
            "AraCyc: METHYLENE-THF",
            "BiGG: mlthf",
            "BrachyCyc: METHYLENE-THF",
            "KEGG: C00143",
            "MetaCyc: METHYLENE-THF"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -93.65,
        "deltagerr": 3.09,
        "formula": "C20H21N7O6",
        "id": "cpd00125",
        "inchikey": "QYNUQALWYRSVHF-OLZOCXBDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "5-10-Methylenetetrahydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.81;1:15:17.62;1:23:15.84;1:30:3.24;1:32:4.10",
        "pkb": "1:11:0.69;1:15:-3.18;1:28:-1.01",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gmp",
        "abstract_compound": null,
        "aliases": [
            "Name: GMP; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine monophosphate; Guanylic acid; guanosine 5'-phosphate; guanosine monophosphate; guanosine phosphate; guanosine-5'-monophosphate; guanosine-5'-phosphate; guanosine-monophosphate; guanosine-phosphate; guanylate; guanylic acid",
            "AraCyc: GMP",
            "BiGG: gmp",
            "BrachyCyc: GMP",
            "KEGG: C00144",
            "MetaCyc: GMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -308.3,
        "deltagerr": 2.74,
        "formula": "C10H12N5O8P",
        "id": "cpd00126",
        "inchikey": "RQFCJASXJCIDSX-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "GMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.16;1:17:12.46;1:19:13.98;1:22:1.30;1:23:6.25",
        "pkb": "1:4:-2.69;1:7:0.43;1:14:-5.48;1:17:-3.85;1:19:-3.67",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHENOL",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzenol; C15584; Hydroxybenzene; Phenic acid; Phenol; Phenylic acid; carbolic acid; phenol; phenylalcohol",
            "AlgaGEM: S_Phenol_c",
            "AraGEM: S_Phenol_c",
            "BiGG: phenol",
            "KEGG: C00146; C15584",
            "MetaCyc: PHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.18,
        "deltagerr": 0.74,
        "formula": "C6H6O",
        "id": "cpd00127",
        "inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "Phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.02",
        "pkb": "1:4:-5.48",
        "smiles": "Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ade",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Aminopurine; 6-aminopurine; Adenine; adenine",
            "AraCyc: ADENINE",
            "BiGG: ade",
            "BrachyCyc: ADENINE",
            "KEGG: C00147",
            "MetaCyc: ADENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.4,
        "deltagerr": 0.39,
        "formula": "C5H5N5",
        "id": "cpd00128",
        "inchikey": "GFFGJBXGBJISGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "Adenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.90;1:10:19.90",
        "pkb": "1:3:-7.90;1:5:4.25;1:7:-0.52;1:10:-6.30",
        "smiles": "Nc1ncnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pro-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyrrolidinecarboxylic acid; 2-pyrrolidinecarboxylic acid; L-Proline; L-pro; L-proline; pro; prol; proline",
            "AraCyc: PRO",
            "BiGG: pro__L",
            "BrachyCyc: PRO",
            "KEGG: C00148",
            "MetaCyc: PRO"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.47,
        "deltagerr": 1.34,
        "formula": "C5H9NO2",
        "id": "cpd00129",
        "inchikey": "ONIBWKKTOPOVIA-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "L-Proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.94",
        "pkb": "1:5:11.33",
        "smiles": "O=C([O-])[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mal-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Malate; (S)-malate; (S)-malic acid; L-2-Hydroxybutanedioic acid; L-Apple acid; L-Malate; L-Malic acid; L-apple acid; L-hydroxybutanedioic acid; L-hydroxysuccinic acid; L-mal; L-malate; L-malic acid; MALA; Malate; Malic acid; hydroxybutanedioic acid; hydroxysuccinic acid; mal; malate; malic acid",
            "AraCyc: MAL",
            "BiGG: mal__L",
            "BrachyCyc: MAL",
            "KEGG: C00149",
            "MetaCyc: MAL"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -162.69,
        "deltagerr": 0.24,
        "formula": "C4H4O5",
        "id": "cpd00130",
        "inchikey": "BJEPYKJPYRNKOW-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "L-Malate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.30;1:6:3.20;1:8:5.13",
        "pkb": "1:4:-3.91",
        "smiles": "O=C([O-])C[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Molybdenum",
        "abstract_compound": null,
        "aliases": [
            "Name: Mo++; Mo+2; Mo2+; molybdenum ion",
            "EcoCyc: MO+2",
            "MetaCyc: MO+2",
            "PlantCyc: MO+2",
            "SoyCyc: MO+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Mo",
        "id": "cpd00131",
        "inchikey": "MMVYPOCJESWGTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Molybdenum",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Mo+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asn-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-asparagine; (S)-2,4-diamino-4-oxobutanoic acid; (S)-asparagine; 2,4-diamino-4-oxobutanoic acid, (S)-; 2-Aminosuccinamic acid; 2-aminosuccinamic acid, L-; L-2,4-diamino-4-oxobutanoic acid; L-Asparagine; L-asn; L-asparagine; L-asparatamine; L-beta-asparagine; agedoite; alpha-aminosuccinamic acid; altheine; asn; asparagine; asparagine acid; aspartic acid beta-amide; butanoic acid, 2,4-diamino-4-oxo-, (S)-",
            "AraCyc: ASN",
            "BiGG: asn__L",
            "BrachyCyc: ASN",
            "KEGG: C00152",
            "MetaCyc: ASN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.83,
        "deltagerr": 0.71,
        "formula": "C4H8N2O3",
        "id": "cpd00132",
        "inchikey": "DCXYFEDJOCDNAF-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "L-Asparagine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.09;1:7:2.00",
        "pkb": "1:5:-2.92;1:9:8.43",
        "smiles": "NC(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ncam",
        "abstract_compound": null,
        "aliases": [
            "Name: NICO; Niacinamide; Nicotinamide; Nicotinic acid amide; Vitamin PP; niacinamide; nicotinamide; vitamin PP",
            "AraCyc: NIACINAMIDE",
            "BiGG: ncam",
            "BrachyCyc: NIACINAMIDE",
            "KEGG: C00153",
            "MetaCyc: NIACINAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.5,
        "deltagerr": 1.03,
        "formula": "C6H6N2O",
        "id": "cpd00133",
        "inchikey": "DFPAKSUCGFBDDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Nicotinamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.39",
        "pkb": "1:6:3.63;1:8:-1.95",
        "smiles": "NC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pmtcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecanoyl-CoA; Palmitoyl-CoA; Palmitoyl-CoA (n-C16:0CoA); hexadecanoyl CoA; palmitoyl CoA; palmitoyl coenzyme A; palmitoyl-CoA; palmityl-CoA",
            "AraCyc: PALMITYL-COA",
            "BiGG: pmtcoa",
            "BrachyCyc: PALMITYL-COA",
            "KEGG: C00154",
            "MetaCyc: PALMITYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -146.49,
        "deltagerr": 2.51,
        "formula": "C37H62N7O17P3S",
        "id": "cpd00134",
        "inchikey": "MNBKLUUYKPBKDU-BBECNAHFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1002.0,
        "name": "Palmitoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hcys-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Amino-4-mercaptobutyric acid; L-Homocysteine; L-homocysteine; homo-cys; homocysteine",
            "AraCyc: HOMO-CYS",
            "BiGG: hcys__L",
            "BrachyCyc: HOMO-CYS",
            "KEGG: C00155",
            "MetaCyc: HOMO-CYS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.77,
        "deltagerr": 0.71,
        "formula": "C4H9NO2S",
        "id": "cpd00135",
        "inchikey": "FFFHZYDWPBMWHY-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "Homocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.46;1:6:10.28",
        "pkb": "1:8:9.41",
        "smiles": "[NH3+][C@@H](CCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hbz",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxybenzoate; 4-Hydroxybenzoic Acid; 4-Hydroxybenzoic acid; 4-hydroxybenzoate; Hydroxybenzenecarboxylic acid; Hydroxybenzoic acid; p-hydroxybenzoate",
            "AraCyc: 4-hydroxybenzoate",
            "BiGG: 4hbz",
            "BrachyCyc: 4-hydroxybenzoate",
            "KEGG: C00156",
            "MetaCyc: 4-hydroxybenzoate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.41,
        "deltagerr": 0.64,
        "formula": "C7H5O3",
        "id": "cpd00136",
        "inchikey": "FJKROLUGYXJWQN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "4-Hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.38;1:10:9.67",
        "pkb": "1:10:-6.06",
        "smiles": "O=C([O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cit",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-1,2,3-propanetricarboxylic acid; 2-Hydroxytricarballylic acid; 2-hydroxy-1,2,3-propanetricarboxylic acid; Citrate; Citric acid; cit; citr; citrate; citric acid",
            "AraCyc: CIT",
            "BiGG: cit",
            "BrachyCyc: CIT",
            "KEGG: C00158",
            "MetaCyc: CIT"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -231.04,
        "deltagerr": 0.28,
        "formula": "C6H5O7",
        "id": "cpd00137",
        "inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.67;1:7:5.39;1:11:3.05;1:13:13.92",
        "pkb": "1:13:-4.19",
        "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "man",
        "abstract_compound": null,
        "aliases": [
            "Name: Carubinose; D-(+)-Mannose; D-Mannose; D-mannopyranose; MANN; Mannose; Seminose; aldehydo-D-mannose",
            "AlgaGEM: S_D_45_Mannose_c",
            "AraGEM: S_D_45_Mannose_c",
            "BiGG: man",
            "KEGG: C00159",
            "MetaCyc: CPD-15373; D-mannopyranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.47,
        "deltagerr": 0.26,
        "formula": "C6H12O6",
        "id": "cpd00138",
        "inchikey": "WQZGKKKJIJFFOK-QTVWNMPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyclt",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycolate; Glycolic acid; Hydroxyacetic acid; glycolate; glycolic acid; glycollate; hydroxyacetic acid",
            "AraCyc: GLYCOLLATE",
            "BiGG: glyclt",
            "BrachyCyc: GLYCOLLATE",
            "KEGG: C00160",
            "MetaCyc: GLYCOLLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.29,
        "deltagerr": 0.38,
        "formula": "C2H3O3",
        "id": "cpd00139",
        "inchikey": "AEMRFAOFKBGASW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Glycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.53;1:5:14.78",
        "pkb": "1:5:-3.61",
        "smiles": "O=C([O-])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppa",
        "abstract_compound": null,
        "aliases": [
            "Name: Propanoate; Propanoic acid; Propionate; Propionate (n-C3:0); Propionic acid; ethylformic acid; methylacetic acid; propanoate; propionate; propionic acid",
            "AraCyc: PROPIONATE",
            "BiGG: ppa",
            "BrachyCyc: PROPIONATE",
            "KEGG: C00163",
            "MetaCyc: PROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.21,
        "deltagerr": 0.63,
        "formula": "C3H5O2",
        "id": "cpd00141",
        "inchikey": "XBDQKXXYIPTUBI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Propionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.75",
        "pkb": "",
        "smiles": "CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acac",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxobutanoic acid; 3-ketobutyrate; 3-oxobutanate; 3-oxobutanoic acid; 3-oxobutyric acid; Acetoacetate; Acetoacetic acid; acetoacetate; acetoacetic acid; beta-Ketobutyric acid; beta-ketobutyric acid; diacetic acid; oxobutyrate",
            "AraCyc: 3-KETOBUTYRATE",
            "BiGG: acac",
            "BrachyCyc: 3-KETOBUTYRATE",
            "KEGG: C00164",
            "MetaCyc: 3-KETOBUTYRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.21,
        "deltagerr": 0.48,
        "formula": "C4H5O3",
        "id": "cpd00142",
        "inchikey": "WDJHALXBUFZDSR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "Acetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.57;1:7:4.02",
        "pkb": "1:4:-7.47",
        "smiles": "CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phpyr",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-3-phenylpropanoate; 2-keto-phenyl-pyruvate; 2-oxo-3-phenylpropanoate; 3-Phenyl-2-oxopropanoate; 3-phenyl-2-oxopropanoate; 3-phenylpyruvate; 3-phenylpyruvic acid; Phenylpyruvate; Phenylpyruvic acid; alpha-Ketohydrocinnamic acid; alpha-ketohydrocinnamic acid; keto-Phenylpyruvate; keto-phenylpyruvate; phenylpyruvate",
            "AraCyc: PHENYL-PYRUVATE",
            "BiGG: phpyr",
            "BrachyCyc: PHENYL-PYRUVATE",
            "KEGG: C00166",
            "MetaCyc: PHENYL-PYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.02,
        "deltagerr": 0.65,
        "formula": "C9H7O3",
        "id": "cpd00143",
        "inchikey": "BTNMPGBKDVTSJY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Phenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.80;1:10:3.33",
        "pkb": "1:11:-9.76",
        "smiles": "O=C([O-])C(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udpglcur",
        "abstract_compound": null,
        "aliases": [
            "Name: (UDP-GlcA)1; UDP-D-glucuronate; UDP-D-glucuronic acid; UDP-alpha-D-glucuronate; UDP-glucuronate; UDP-glucuronic acid; UDPglucuronate; udp-glcua; uridine diphosphate glucuronate; uridine diphosphate glucuronic acid",
            "AraCyc: UDP-GLUCURONATE",
            "BiGG: udpglcur",
            "BrachyCyc: UDP-GLUCURONATE",
            "KEGG: C00167; G10612",
            "MetaCyc: UDP-GLUCURONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -610.68,
        "deltagerr": 1.27,
        "formula": "C15H19N2O18P2",
        "id": "cpd00144",
        "inchikey": "HDYANYHVCAPMJV-LXQIFKJMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "UDPglucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.82;1:10:9.70;1:20:2.91;1:24:1.72;1:29:19.49;1:31:12.19;1:35:13.44;1:36:3.56",
        "pkb": "1:9:-3.79;1:31:-3.96;1:35:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hpyr",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypyruvate; 3-Hydroxypyruvic acid; 3-hydroxypyruvate; Hydroxypyruvate; Hydroxypyruvic acid; OH-pyr; OH-pyruvate; beta-hydroxypyruvate; hydroxypyruvate",
            "AraCyc: OH-PYR",
            "BiGG: hpyr",
            "BrachyCyc: OH-PYR",
            "KEGG: C00168",
            "MetaCyc: OH-PYR"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.71,
        "deltagerr": 0.28,
        "formula": "C3H3O4",
        "id": "cpd00145",
        "inchikey": "HHDDCCUIIUWNGJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Hydroxypyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.57;1:7:14.01",
        "pkb": "1:7:-3.39",
        "smiles": "O=C([O-])C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbp",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbamoyl phosphate; Carbamoylphosphate; carbamoyl phosphate; carbamoyl-P; carbamoyl-phosphate; carbamyl-phosphate",
            "AraCyc: CARBAMOYL-P",
            "BiGG: cbp",
            "BrachyCyc: CARBAMOYL-P",
            "KEGG: C00169",
            "MetaCyc: CARBAMOYL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -275.72,
        "deltagerr": 0.71,
        "formula": "CH2NO5P",
        "id": "cpd00146",
        "inchikey": "FFQKYPRQEYGKAF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "Carbamoylphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.10;1:4:6.13;1:7:15.18",
        "pkb": "",
        "smiles": "NC(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5mta",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-methyl-5'-thioadenosine; 5'-methylthioadenosine; 5-Methylthioadenosine; MTA; Methylthioadenosine; S-Methyl-5'-thioadenosine; S-methyl-5'-thioadenosine; S-methyl-adenosine; Thiomethyladenosine; methylthioadenosine",
            "AraCyc: 5-METHYLTHIOADENOSINE",
            "BiGG: 5mta",
            "BrachyCyc: 5-METHYLTHIOADENOSINE",
            "KEGG: C00170",
            "MetaCyc: 5-METHYLTHIOADENOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.92,
        "deltagerr": 1.11,
        "formula": "C11H15N5O3S",
        "id": "cpd00147",
        "inchikey": "WUUGFSXJNOTRMR-IOSLPCCCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "5-Methylthioadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.47;1:7:14.01;1:17:18.54",
        "pkb": "1:2:-4.99;1:6:-3.85;1:7:-3.65;1:11:-1.05;1:13:-7.80;1:15:3.94;1:17:-6.38",
        "smiles": "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphomononucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Nucleotide; 5'-Phosphomononucleotide; Purine-ribonucleosides-5-P",
            "KEGG: C00171; C01992",
            "MetaCyc: Purine-ribonucleosides-5-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd00148",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5'-Phosphomononucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.23;1:4:6.26;1:11:14.21;1:13:12.78",
        "pkb": "1:9:-4.15;1:11:-3.63;1:13:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cobalt2",
        "abstract_compound": null,
        "aliases": [
            "Name: Co(II); Co++; Co+2; Co2+; Cobalt ion; Cobalt(2+); cobalt ion",
            "AraCyc: CO+2",
            "BiGG: cobalt2",
            "CornCyc: CO+2",
            "KEGG: C00175",
            "MetaCyc: CO+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Co",
        "id": "cpd00149",
        "inchikey": "XLJKHNWPARRRJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Co2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Co+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyan",
        "abstract_compound": null,
        "aliases": [
            "Name: CN-; Cyanide; Cyanide ion; Cyano; HCN; Hydrogen cyanide; Prussiate; cyanide; hydrocyanic acid; hydrogen cyanide",
            "AraCyc: HCN",
            "BiGG: cyan",
            "BrachyCyc: HCN",
            "KEGG: C00177; C01326",
            "MetaCyc: CPD-13584; HCN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHN",
        "id": "cpd00150",
        "inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd19012",
        "mass": 27.0,
        "name": "HCN",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.50",
        "pkb": "",
        "smiles": "C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thym",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyluracil; 5-methyl-2,4(1H,3H)-pyrimidinedione; 5-methyluracil; Thymine; thymine",
            "AraCyc: THYMINE",
            "BiGG: thym",
            "BrachyCyc: THYMINE",
            "KEGG: C00178",
            "MetaCyc: THYMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.94,
        "deltagerr": 0.91,
        "formula": "C5H6N2O2",
        "id": "cpd00151",
        "inchikey": "RWQNBRDOKXIBIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Thymine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:9.06;1:8:14.00",
        "pkb": "1:4:-5.00",
        "smiles": "Cc1c[nH]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "agm",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-Aminobutyl) guanidine; Agmatine; agmatine; guanidine, (4-aminobutyl)-",
            "AraCyc: AGMATHINE",
            "BiGG: agm",
            "BrachyCyc: AGMATHINE",
            "KEGG: C00179",
            "MetaCyc: AGMATHINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 166.41,
        "deltagerr": 1.43,
        "formula": "C5H16N4",
        "id": "cpd00152",
        "inchikey": "QYPPJABKJHAVHS-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Agmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-0.61;1:7:12.61;1:9:9.78",
        "smiles": "NC(=[NH2+])NCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bz",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic acid; Aromatic carboxylic acid; Benzenecarboxylic acid; Benzoate; Benzoic acid; Dracylic acid; Phenylformic acid; benzenecarboxylic acid; benzoate; benzoic acid; phenylformic acid",
            "AraCyc: BENZOATE",
            "BiGG: bz",
            "BrachyCyc: BENZOATE",
            "KEGG: C00180; C00539",
            "MetaCyc: BENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -2.17,
        "deltagerr": 0.58,
        "formula": "C7H5O2",
        "id": "cpd00153",
        "inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "Benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.08",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xyl-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-Xylose; D-Xylopyranose; D-Xylose; Wood sugar",
            "AlgaGEM: S_D_45_Xylose_c",
            "AraGEM: S_D_45_Xylose_c",
            "BiGG: xyl__D",
            "KEGG: C00181",
            "MetaCyc: D-Xylopyranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd00154",
        "inchikey": "SRBFZHDQGSBBOR-IOVATXLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Xylose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "OC1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycogen; glycogen",
            "BiGG: glycogen",
            "JP_Creinhardtii_NMeth: M_glycogen_b; M_glycogen_h",
            "KEGG: C00182; G11603",
            "iAF1260: glycogen",
            "iAF692: glycogen"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -693.72,
        "deltagerr": 6.03,
        "formula": "C24H42O21",
        "id": "cpd00155",
        "inchikey": "BYSGBSNPRWKUQH-UJDJLXLFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Glycogen",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.62;1:14:11.87;1:19:12.26;1:25:14.55;1:30:12.63;1:36:14.05;1:42:13.05;1:45:11.19",
        "pkb": "1:9:-3.69;1:14:-3.95;1:19:-3.95;1:25:-3.68;1:30:-3.95;1:36:-3.69;1:42:-3.94;1:45:-4.39",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "val-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-methylbutyric acid; L-Valine; L-val; L-valine; val; valine",
            "AraCyc: VAL",
            "BiGG: val__L",
            "BrachyCyc: VAL",
            "KEGG: C00183",
            "MetaCyc: VAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.39,
        "deltagerr": 0.71,
        "formula": "C5H11NO2",
        "id": "cpd00156",
        "inchikey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "L-Valine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.72",
        "pkb": "1:4:9.60",
        "smiles": "CC(C)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dha",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dihydroxy-2-propanone; 1,3-Dihydroxyacetone; 1,3-Dihydroxypropan-2-one; 1,3-dihydroxyacetone; Dihydroxyacetone; Glycerone; dihydroxy-acetone; dihydroxyacetone; glycerone",
            "AraCyc: DIHYDROXYACETONE",
            "BiGG: dha",
            "BrachyCyc: DIHYDROXYACETONE",
            "KEGG: C00184",
            "MetaCyc: DIHYDROXYACETONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.62,
        "deltagerr": 0.51,
        "formula": "C3H6O3",
        "id": "cpd00157",
        "inchikey": "RXKJFZQQPQGTFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "Glycerone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.50;1:6:14.20",
        "pkb": "1:4:-8.41;1:5:-3.32;1:6:-3.32",
        "smiles": "O=C(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cellb",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-D-Glucopyranosyl-4-D-glucopyranose; CELB; CPD-15975; Cellobiose; Glucoscilliroside; cellobiose",
            "AraGEM: S_Cellobiose_c",
            "BiGG: cellb",
            "KEGG: C00185; G00289",
            "Maize_C4GEM: S_Cellobiose_c",
            "MetaCyc: CPD-15975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd00158",
        "inchikey": "GUBGYTABKSRVRQ-CUHNMECISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "CELB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lac-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Lactate; (S)-lactate; L(+)-lactate; L-Lactate; L-Lactic acid; L-lactate; LCTT",
            "AraCyc: L-LACTATE",
            "BiGG: lac__L",
            "BrachyCyc: L-LACTATE",
            "KEGG: C00186",
            "MetaCyc: L-LACTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.74,
        "deltagerr": 0.23,
        "formula": "C3H5O3",
        "id": "cpd00159",
        "inchikey": "JVTAAEKCZFNVCJ-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "L-Lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.59;1:5:3.78",
        "pkb": "1:4:-3.67",
        "smiles": "C[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-cholestene-3beta-ol; Cholest-5-en-3beta-ol; Cholesterol; cholesterol",
            "AraCyc: CHOLESTEROL",
            "BiGG: chsterol",
            "BrachyCyc: CHOLESTEROL",
            "KEGG: C00187",
            "MetaCyc: CHOLESTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.57,
        "deltagerr": 6.9,
        "formula": "C27H46O",
        "id": "cpd00160",
        "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Cholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20",
        "pkb": "1:25:-1.40",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-hydroxybutyric acid; 2-amino-3-hydroxybutyric acid; L-Threonine; L-thr; L-threonine; thr; thre; threonine",
            "AraCyc: THR",
            "BiGG: thr__L",
            "BrachyCyc: THR",
            "KEGG: C00188",
            "MetaCyc: THR"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.87,
        "deltagerr": 0.55,
        "formula": "C4H9NO3",
        "id": "cpd00161",
        "inchikey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "L-Threonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.21;1:8:14.95",
        "pkb": "1:7:9.00;1:8:-2.94",
        "smiles": "C[C@@H](O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "etha",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyethylamine; 2-aminoethanol; Aminoethanol; Ethanolamine; colamine; ethanol-amine; ethanolamine; monoethanolamine",
            "AraCyc: ETHANOL-AMINE",
            "BiGG: etha",
            "BrachyCyc: ETHANOL-AMINE",
            "KEGG: C00189",
            "MetaCyc: ETHANOL-AMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 33.16,
        "deltagerr": 0.78,
        "formula": "C2H8NO",
        "id": "cpd00162",
        "inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Aminoethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.61",
        "pkb": "1:3:9.55;1:4:-2.53",
        "smiles": "[NH3+]CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-xylose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-xylose; UDP-alpha-D-xylose; UDP-xylose",
            "AraCyc: UDP-D-XYLOSE",
            "BiGG: udpxyl",
            "BrachyCyc: UDP-D-XYLOSE",
            "KEGG: C00190; G10613",
            "MetaCyc: UDP-D-XYLOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -521.22,
        "deltagerr": 1.25,
        "formula": "C14H20N2O16P2",
        "id": "cpd00163",
        "inchikey": "DQQDLYVHOTZLOR-OCIMBMBZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "UDP-xylose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.70;1:10:9.70;1:14:13.39;1:20:3.18;1:24:1.73;1:30:12.09;1:33:14.09;1:34:14.89",
        "pkb": "1:9:-3.79;1:14:-3.66;1:30:-3.96;1:33:-3.67;1:34:-3.53",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glcur",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucopyranuronate; D-Glucuronate; Glucuronate; Glucuronic acid; aldehydo-D-glucuronate; aldehydo-D-glucuronic acid",
            "AlgaGEM: S_D_45_Glucuronate_c",
            "AraGEM: S_D_45_Glucuronate_c",
            "BiGG: glcur",
            "KEGG: C00191",
            "MetaCyc: CPD-15530; D-Glucopyranuronate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.73,
        "deltagerr": 0.46,
        "formula": "C6H9O7",
        "id": "cpd00164",
        "inchikey": "AEMOLEFTQBMNLQ-AQKNRBDQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.73;1:6:14.92;1:8:3.21;1:11:19.98;1:12:11.31;1:13:13.66",
        "pkb": "1:3:-4.45;1:6:-3.73;1:11:-3.69;1:12:-4.40;1:13:-3.94",
        "smiles": "O=C([O-])[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxylamine; NH2OH; hydroxylamine",
            "AraCyc: HYDROXYLAMINE",
            "BiGG: ham",
            "ChlamyCyc: HYDROXYLAMINE",
            "KEGG: C00192",
            "MetaCyc: HYDROXYLAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.9,
        "deltagerr": 0.8,
        "formula": "H3NO",
        "id": "cpd00165",
        "inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 33.0,
        "name": "Hydroxylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.65",
        "pkb": "1:1:3.94;1:2:-8.70",
        "smiles": "NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adocbl",
        "abstract_compound": null,
        "aliases": [
            "Name: (5'-Deoxy-5'-adenosyl)cobamide coenzyme; (5'-deoxy-5'-adenosyl)cobamide coenzyme; (5,6-Dimethylbenzimidazolyl)cobamide coenzyme; (5,6-dimethylbenzimidazolyl)cobamide coenzyme; 5'-Deoxy-5'-adenosyl vitamin B12; 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide; 5'-Deoxy-5'-adenosylcobalamin; 5'-deoxy-5'-adenosylcobalamin; 5'-deoxyadenosyl vitamin B12; 5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide; 5'-deoxyadenosylcobalamin; 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide; 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide; 5,6-dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide; 5,6-dimethylbenzimidazolyl-Co-5'-deoxyadenosylcobamide; Adenosylcob(III)alamin; Adenosylcobalamin; Calomide; Cobalamin coenzyme; Cobamamide; Cobamide coenzyme; Coenzyme B12; DMBC coenzyme; Deoxyadenosylcobalamin; Dibencozide; Funacomide; Vitamin B12 coenzyme; adenosylcob(III)alamin; adenosylcobalamin; alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme; calomide; cobalamin coenzyme; cobamamid; cobamamide; cobamide coenzyme; coenzyme B12; deoxyadenosylcobalamin; dibencozide; funacomide",
            "BiGG: adocbl",
            "ChlamyCyc: ADENOSYLCOBALAMIN",
            "EcoCyc: ADENOSYLCOBALAMIN",
            "KEGG: C00194",
            "MetaCyc: ADENOSYLCOBALAMIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H100CoN18O17P",
        "id": "cpd00166",
        "inchikey": "ZIHHMGTYZOSFRC-YGHJOQEPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1579.0,
        "name": "Calomide",
        "notes": [
            "GC"
        ],
        "pka": "1:89:1.81",
        "pkb": "1:2:7.01;1:4:7.86;1:5:8.76;1:6:5.96;1:103:-7.47;1:104:-1.09;1:107:3.93",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cera-D",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide; N-Acylsphingosine; a ceramide; an N-acylsphingosine",
            "ChlamyCyc: CERAMIDE",
            "KEGG: C00195",
            "MetaCyc: N-Acylsphingosine",
            "RiceCyc: CERAMIDE",
            "SorghumCyc: CERAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H36NO3R",
        "id": "cpd00167",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Ceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.25;1:6:14.09;1:8:15.16",
        "pkb": "1:6:-3.17;1:8:-2.79;1:10:1.85",
        "smiles": "*C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dhb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxybenzoate; 2,3-Dihydroxybenzoic acid; 2,3-dihydroxybenzoate; 2,3-dihydroxybenzoic acid; 2-pyrocatechuate; 3-hydroxysalicylate; catechol-3-carboxylate",
            "BiGG: 23dhb",
            "BrachyCyc: 2-3-DIHYDROXYBENZOATE",
            "EcoCyc: 2-3-DIHYDROXYBENZOATE",
            "KEGG: C00196",
            "MetaCyc: 2-3-DIHYDROXYBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.66,
        "deltagerr": 1.02,
        "formula": "C7H5O4",
        "id": "cpd00168",
        "inchikey": "GLDQAMYCGOIJDV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "2,3-Dihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.30;1:7:2.56;1:11:9.70",
        "pkb": "1:6:-6.61;1:11:-6.34",
        "smiles": "O=C([O-])c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3pg",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-P-D-glycerate; 3-Phospho-(R)-glycerate; 3-Phospho-D-glycerate; 3-Phosphoglycerate; 3-phospho-(R)-glycerate; 3-phospho-D-glycerate; 3-phospho-D-glyceric acid; 3-phosphoglycerate; D-3-phosphoglycerate; D-Glycerate 3-phosphate; D-glycerate 3-phosphate; D-glycerate-3-P; Glycerate 3-phosphate",
            "AraCyc: G3P",
            "BiGG: 3pg",
            "BrachyCyc: G3P",
            "KEGG: C00197",
            "MetaCyc: G3P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -322.41,
        "deltagerr": 0.19,
        "formula": "C3H4O7P",
        "id": "cpd00169",
        "inchikey": "OSJPPGNTCRNQQC-UWTATZPHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "3-Phosphoglycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.30;1:4:6.48;1:9:13.53;1:10:3.49",
        "pkb": "1:9:-4.15",
        "smiles": "O=C([O-])[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g15lac",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Gluconolactone; 1,5-gluconolactone; 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one; D-Glucono-1,5-lactone; D-Gluconolactone; D-aldonolactone; D-glucono-1,5-lactone; D-glucono-delta-lactone; D-gluconolactone; Gluconic acid lactone; Gluconic lactone; Gluconolactone; delta-Gluconolactone; delta-gluconolactone; gluconic acid lactone; gluconic lactone; glucono-1,5-lactone; glucono-delta-lactone; gluconolactone",
            "AraCyc: GLC-D-LACTONE",
            "BiGG: g15lac",
            "BrachyCyc: GLC-D-LACTONE",
            "KEGG: C00198",
            "MetaCyc: GLC-D-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.4,
        "deltagerr": 0.31,
        "formula": "C6H10O6",
        "id": "cpd00170",
        "inchikey": "PHOQVHQSTUBQQK-SQOUGZDYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Gluconolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.05;1:9:14.35;1:11:11.62;1:12:14.97",
        "pkb": "1:6:-3.66;1:9:-3.72;1:10:-7.45;1:11:-4.26;1:12:-2.99",
        "smiles": "O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ru5p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribulose 5-phosphate; D-Ribulose5-phosphate; D-ribulose 5-phosphate; D-ribulose-5-P; ribulose-5P",
            "AraCyc: RIBULOSE-5P",
            "BiGG: ru5p__D",
            "BrachyCyc: RIBULOSE-5P",
            "KEGG: C00199",
            "MetaCyc: RIBULOSE-5P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -294.47,
        "deltagerr": 0.24,
        "formula": "C5H9O8P",
        "id": "cpd00171",
        "inchikey": "FNZLKVNUWIIPSJ-UHNVWZDZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "D-Ribulose5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.24;1:6:14.35;1:10:13.71;1:12:1.48;1:13:6.50",
        "pkb": "1:4:-3.98;1:6:-3.58;1:8:-8.53;1:10:-3.33",
        "smiles": "O=C(CO)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenazine methosulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylphenazinium methyl sulphate; N-Methylphenazonium methosulfate; N-methylphenazinium methosulfate; PMS; Phenazine methosulfate; phenazine methosulfate; phenazine methylsulfate",
            "KEGG: C00200",
            "MetaCyc: PMS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 194.27,
        "deltagerr": 2.21,
        "formula": "C14H14N2O4S",
        "id": "cpd00172",
        "inchikey": "RXGJTUSBYWCRBK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Phenazine methosulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:5:-2.37",
        "pkb": "1:5:0.23",
        "smiles": "COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NTP",
        "abstract_compound": null,
        "aliases": [
            "Name: NTP; Nucleoside 5'-triphosphate; Nucleoside triphosphate; Purine-ribonucleosides-5-PPP",
            "AlgaGEM: S_Nucleoside_32_triphosphate_c",
            "AraGEM: S_Nucleoside_32_triphosphate_c",
            "KEGG: C00201",
            "Maize_C4GEM: S_Nucleoside_32_triphosphate_c",
            "MetaCyc: Purine-ribonucleosides-5-PPP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O13P3R",
        "id": "cpd00173",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "NTP",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.21;1:9:12.78;1:12:3.30;1:16:0.90;1:19:2.53;1:20:7.42",
        "pkb": "1:4:-4.15;1:6:-3.63;1:9:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoflurophate",
        "abstract_compound": null,
        "aliases": [
            "Name: DFP; Diisopropyl fluorophosphate; Isoflurophate; diisopropyl fluorophosphate",
            "EcoCyc: DIISOPROPYL-FLUOROPHOSPHATE",
            "KEGG: C00202",
            "MetaCyc: DIISOPROPYL-FLUOROPHOSPHATE",
            "PlantCyc: DIISOPROPYL-FLUOROPHOSPHATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14FO3P",
        "id": "cpd00174",
        "inchikey": "MUCZHBLJLSDCSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Isoflurophate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-9.65",
        "smiles": "CC(C)OP(=O)(F)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uacgala",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-galactosamine; UDP-N-acetyl-alpha-D-galactosamine; UDP-N-acetylgalactosamine; uridine diphosphate N-acetylgalactosamine",
            "AraCyc: UDP-N-ACETYL-GALACTOSAMINE",
            "BiGG: udpacgal",
            "BrachyCyc: UDP-N-ACETYL-GALACTOSAMINE",
            "KEGG: C00203; G10611",
            "MetaCyc: UDP-N-ACETYL-GALACTOSAMINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -502.85,
        "deltagerr": 1.36,
        "formula": "C17H25N3O17P2",
        "id": "cpd00175",
        "inchikey": "LFTYTUAZOPRMMI-LDDHHVEYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 605.0,
        "name": "UDP-N-acetyl-D-galactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.59;1:10:9.70;1:14:13.11;1:20:3.18;1:24:1.74;1:32:14.55;1:34:13.94;1:36:12.03",
        "pkb": "1:9:-3.79;1:14:-3.66;1:32:-3.52;1:34:-3.63",
        "smiles": "CC(=O)N[C@H]1C(OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ddglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-D-gluconate; 2-Keto-3-deoxy-D-gluconate; 2-dehydro-3-deoxy-D-gluconate; 2-keto-3-deoxy-D-gluconate; 2-keto-3-deoxy-D-gluconic acid; 2-keto-3-deoxygluconate; 3-deoxy-2-oxo-D-gluconate; 3-deoxy-D-erythro-hex-2-ulosonic acid; KDG",
            "BiGG: 2ddglcn",
            "EcoCyc: 2-DEHYDRO-3-DEOXY-D-GLUCONATE",
            "KEGG: C00204",
            "MetaCyc: 2-DEHYDRO-3-DEOXY-D-GLUCONATE",
            "RiceCyc: 2-DEHYDRO-3-DEOXY-D-GLUCONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.97,
        "deltagerr": 0.81,
        "formula": "C6H9O6",
        "id": "cpd00176",
        "inchikey": "WPAMZTWLKIDIOP-WVZVXSGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "2-keto-3-deoxygluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.91;1:10:13.30;1:11:14.74;1:12:15.80",
        "pkb": "1:9:-9.71;1:10:-3.49;1:11:-3.27;1:12:-2.97",
        "smiles": "O=C([O-])C(=O)C[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dadp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyadenosine 5'-diphosphate; 2'-deoxyadenosine 5'-(trihydrogen diphosphate); 2'-deoxyadenosine-5'-diphosphate; dADP; deoxyadenosine-diphosphate",
            "AraCyc: DADP",
            "BiGG: dadp",
            "BrachyCyc: DADP",
            "KEGG: C00206",
            "MetaCyc: DADP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -300.42,
        "deltagerr": 0.74,
        "formula": "C10H13N5O9P2",
        "id": "cpd00177",
        "inchikey": "DAEAPNUQQAICNR-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "dADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.54;1:17:13.98;1:21:2.22;1:24:7.42;1:25:1.77",
        "pkb": "1:6:-7.43;1:9:-1.03;1:14:4.95;1:15:-6.37;1:17:-3.24",
        "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propanone; 2-propanone; Acetone; Dimethyl ketone; acetone; dimethylketone; propanone",
            "AraCyc: ACETONE",
            "BiGG: acetone",
            "BrachyCyc: ACETONE",
            "KEGG: C00207",
            "MetaCyc: ACETONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.13,
        "deltagerr": 0.51,
        "formula": "C3H6O",
        "id": "cpd00178",
        "inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Acetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.51",
        "pkb": "1:4:-7.19",
        "smiles": "CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malt",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; MALTOSE; Malt sugar; Maltose; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-glucopyranose-(1->4)-beta-D-glucopyranose; beta-Maltose; beta-maltose; maltose",
            "AraCyc: MALTOSE",
            "BiGG: malt",
            "BrachyCyc: MALTOSE",
            "KEGG: C00208; C01971; G00275",
            "MetaCyc: CPD-15717; MALTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.23,
        "deltagerr": 0.42,
        "formula": "C12H22O11",
        "id": "cpd00179",
        "inchikey": "GUBGYTABKSRVRQ-PICCSMPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd01355",
        "mass": 342.0,
        "name": "Maltose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxa",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethanedioic acid; Oxalate; Oxalic acid; ethanedioic acid; oxalate; oxalic acid",
            "AraCyc: OXALATE",
            "BiGG: oxa",
            "ChlamyCyc: OXALATE",
            "KEGG: C00209",
            "MetaCyc: OXALATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -161.83,
        "deltagerr": 0.71,
        "formula": "C2O4",
        "id": "cpd00180",
        "inchikey": "MUBZPKHOEPUJKR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Oxalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.36;1:5:4.11",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobamide",
            "KEGG: C00210"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H82CoN11O14PR2",
        "id": "cpd00181",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1201.0,
        "name": "Cobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:61:13.03;1:65:14.97;1:69:15.64;1:75:14.39;1:78:1.82",
        "pkb": "1:2:6.71;1:4:7.60;1:5:8.50;1:61:-3.67;1:75:-2.98",
        "smiles": "[1*][Co+]N1/C2=C(/C)C3=[NH+]/C(=C\\C4=[NH+]/C(=C(/C)C5=[NH+][C@@](C)(C1[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H]([2*])O[C@@H]1CO)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adn",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosine; adenine-D-ribose; adenosine",
            "AraCyc: ADENOSINE",
            "BiGG: adn",
            "BrachyCyc: ADENOSINE",
            "KEGG: C00212",
            "MetaCyc: ADENOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.8,
        "deltagerr": 0.35,
        "formula": "C10H13N5O4",
        "id": "cpd00182",
        "inchikey": "OIRDTQYFTABQOQ-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Adenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:16:18.54;1:18:13.89;1:19:14.78",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.05;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67;1:19:-2.98",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sarcs",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylglycine; N-methylglycine; Sarcosine; sarcosine",
            "AraCyc: SARCOSINE",
            "BiGG: sarcs",
            "BrachyCyc: SARCOSINE",
            "KEGG: C00213",
            "MetaCyc: SARCOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.67,
        "deltagerr": 1.06,
        "formula": "C3H7NO2",
        "id": "cpd00183",
        "inchikey": "FSYKKLYZXJSNPZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "Sarcosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.06",
        "pkb": "1:3:10.35",
        "smiles": "C[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thymd",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxythymidine; Thymidine; deoxythymidine; thymidine",
            "AraCyc: THYMIDINE",
            "BiGG: thymd",
            "BrachyCyc: THYMIDINE",
            "KEGG: C00214",
            "MetaCyc: THYMIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.43,
        "deltagerr": 1.06,
        "formula": "C10H14N2O5",
        "id": "cpd00184",
        "inchikey": "IQFYYKKMVGJFEH-XLPZGREQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Thymidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.91;1:8:14.79;1:12:9.96",
        "pkb": "1:2:-4.20;1:7:-3.24;1:8:-2.98;1:17:-4.96",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arab-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Arabinose; D-arabinopyranose",
            "BiGG: arab__D",
            "KEGG: C00216",
            "MetaCyc: D-arabinopyranose",
            "TS_Athaliana: met156_c; met156_m; met156_p; met156_x",
            "iGT196: arab-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.9,
        "deltagerr": 0.38,
        "formula": "C5H10O5",
        "id": "cpd00185",
        "inchikey": "SRBFZHDQGSBBOR-ZRMNMSDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "D-Arabinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "OC1OC[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glu-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2-Aminoglutaric acid; D-Glutamate; D-Glutamic acid; D-Glutaminic acid; D-glt; D-glu; D-glutamate; D-glutamic acid",
            "BiGG: glu__D",
            "BrachyCyc: D-GLT",
            "ChlamyCyc: D-GLT",
            "KEGG: C00217",
            "MetaCyc: D-GLT"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.54,
        "deltagerr": 0.6,
        "formula": "C5H8NO4",
        "id": "cpd00186",
        "inchikey": "WHUUTDBJXJRKMK-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "D-Glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.88;1:9:4.27",
        "pkb": "1:4:9.54",
        "smiles": "[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mea",
        "abstract_compound": null,
        "aliases": [
            "Name: MMA; Methanamine; Methylamine; NH2-; aminomethane; methanamine; methylamine; methylammonium; methylammonium ion; monomethylamine; monomethylammonium ion",
            "BiGG: mma",
            "EcoCyc: METHYLAMINE",
            "KEGG: C00218",
            "MetaCyc: METHYLAMINE",
            "PlantCyc: METHYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 48.71,
        "deltagerr": 0.71,
        "formula": "CH6N",
        "id": "cpd00187",
        "inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "Methanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:10.08",
        "smiles": "C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arachidonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z)-Icosatetraenoic acid; (5Z,8Z,11Z,14Z)-icosatetra-5,8,11,14-enoate; (5Z,8Z,11Z,14Z)-icosatetraenoate; (all-Z)-icosa-5,8,11,14-tetraenoate; 5,8,11,14-icosatetraenoate; Arachidonate; Arachidonic acid; Arachidonic_acid; all-cis-icosa-5,8,11,14-tetraenoate; arachidonate; arachidonic acid; cis-5,8,11,14-Eicosatetraenoic acid",
            "AraCyc: ARACHIDONIC_ACID",
            "BiGG: arachd",
            "BrachyCyc: ARACHIDONIC_ACID",
            "KEGG: C00219",
            "MetaCyc: ARACHIDONIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 320.73,
        "deltagerr": 1.7,
        "formula": "C20H31O2",
        "id": "cpd00188",
        "inchikey": "YZXBAPSDXZZRGB-DOFZRALJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Arachidonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.82",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylene blue",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylene blue; Methylthioninium chloride; methylene blue",
            "KEGG: C00220"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18ClN3S",
        "id": "cpd00189",
        "inchikey": "CXKWCBBOMKCUKX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Methylene blue",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:5:2.44;1:12:-0.21;1:18:-1.30",
        "smiles": "CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glc-D-B",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glucose-ring; b-xglc-HEX-1:5; beta-D-Glucose; beta-D-glucopyranose; beta-D-glucose; beta-glucose; dextrose; glc; glc-ring; glucoside",
            "AraCyc: GLC",
            "BrachyCyc: GLC",
            "ChlamyCyc: GLC",
            "KEGG: C00221",
            "MetaCyc: B-XGLC-HEX-1:5_6:A; GLC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd00190",
        "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "msa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxopropanoate; 3-oxopropanoate; Malonate semialdehyde; malonate semialdehyde; malonate-S-ald; malonic semialdehyde",
            "AraCyc: MALONATE-S-ALD",
            "BiGG: msa",
            "BrachyCyc: MALONATE-S-ALD",
            "KEGG: C00222",
            "MetaCyc: MALONATE-S-ALD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.07,
        "deltagerr": 1.02,
        "formula": "C3H3O3",
        "id": "cpd00191",
        "inchikey": "OAKURXIZZOAYBC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "3-Oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.27;1:4:3.76",
        "pkb": "1:6:-7.17",
        "smiles": "O=CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coucoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-coumaroyl-CoA; 4-Coumaroyl-CoA; 4-Hydroxycinnamoyl-CoA; 4-coumaroyl-CoA; 4-coumaryl-CoA; 4-hydroxycinnamoyl-CoA; p-Coumaroyl-CoA; p-coumaroyl-CoA; trans-4-coumaroyl-CoA",
            "AraCyc: P-COUMAROYL-COA",
            "BiGG: 4cmcoa; coucoa",
            "BrachyCyc: P-COUMAROYL-COA",
            "KEGG: C00223",
            "MetaCyc: P-COUMAROYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -396.31,
        "deltagerr": 2.17,
        "formula": "C30H38N7O18P3S",
        "id": "cpd00192",
        "inchikey": "DMZOKBALNZWDKI-MATMFAIHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "4-Coumaroyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:59:9.43",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:59:-5.95",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aps",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Adenylyl sulfate; APS; Adenosine 5'-phosphosulfate; Adenosine5-phosphosulfate; Adenylyl sulfate; adenosine 5'-phosphosulfate; adenosine 5'-sulphatophosphate; adenosine phosphosulfate; adenylyl-sulfate; adenylylsulfate",
            "AraCyc: APS",
            "BiGG: aps",
            "BrachyCyc: APS",
            "KEGG: C00224",
            "MetaCyc: APS"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -252.32,
        "deltagerr": 0.55,
        "formula": "C10H12N5O10PS",
        "id": "cpd00193",
        "inchikey": "IRLPACMLTUPBCL-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "APS",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:22:1.65;1:25:-2.09",
        "pkb": "1:6:-7.46;1:9:-1.01;1:14:-3.85;1:15:4.92;1:16:-6.38;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl viologen",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-Dimethyl-4,4'-bipyridinium dichloride; Methyl viologen; Paraquat dichloride",
            "KEGG: C00225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 220.22,
        "deltagerr": 2.57,
        "formula": "C12H14Cl2N2",
        "id": "cpd00194",
        "inchikey": "FIKAKWIAUPDISJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Methyl viologen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00;3:1:-7.00",
        "pkb": "",
        "smiles": "C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alcohol; Primary alcohol",
            "AlgaGEM: S_Primary_32_alcohol_c",
            "AraGEM: S_Primary_32_alcohol_c",
            "KEGG: C00226",
            "Maize_C4GEM: S_Primary_32_alcohol_c",
            "iRS1597: C00226_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3OR",
        "id": "cpd00195",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "1-Alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.77",
        "pkb": "1:2:-1.59",
        "smiles": "*CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "actp",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyl phosphate; Acetylphosphate; acetyl phosphate; acetyl-P; acetyl-phosphate; acetylphosphate",
            "BiGG: actp",
            "BrachyCyc: ACETYL-P",
            "ChlamyCyc: ACETYL-P",
            "KEGG: C00227",
            "MetaCyc: ACETYL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -264.28,
        "deltagerr": 0.27,
        "formula": "C2H3O5P",
        "id": "cpd00196",
        "inchikey": "LIPOUNRJVLNBCD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Acetylphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.24;1:4:6.28",
        "pkb": "1:8:-7.39",
        "smiles": "CC(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34dhbz",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-DHBA; 3,4-Dihydroxybenzoate; 3,4-Dihydroxybenzoic acid; 3,4-dihydrobenzoic acid; 3,4-dihydroxybenzoate; 3,4-dihydroxybenzoic acid; 4,5-dihydroxybenzoic acid; 4-carboxy-1,2-dihydroxybenzene; Pca; Protocatechuate; Protocatechuic acid; benzoic acid, 3,4-dihydroxy-; catechol-4-carboxylic acid; protocatechuate; protocatechuic acid; protocatehuic acid",
            "AraCyc: 3-4-DIHYDROXYBENZOATE",
            "BiGG: 34dhbz",
            "BrachyCyc: 3-4-DIHYDROXYBENZOATE",
            "KEGG: C00230",
            "MetaCyc: 3-4-DIHYDROXYBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.66,
        "deltagerr": 1.02,
        "formula": "C7H5O4",
        "id": "cpd00197",
        "inchikey": "YQUVCSBJEUQKSH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Protocatechuate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.16;1:10:9.40;1:11:12.84",
        "pkb": "1:10:-6.34;1:11:-6.39",
        "smiles": "O=C([O-])c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xu5p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Xylulose 5-phosphate; D-Xylulose5-phosphate; D-xylulose 5-phosphate; D-xylulose-5-P; D-xylulose-5-phosphate; xylulose 5-phosphate; xylulose-P; xylulose-phosphate",
            "AraCyc: XYLULOSE-5-PHOSPHATE",
            "BiGG: xu5p__D",
            "BrachyCyc: XYLULOSE-5-PHOSPHATE",
            "KEGG: C00231",
            "MetaCyc: XYLULOSE-5-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.28,
        "deltagerr": 0.3,
        "formula": "C5H9O8P",
        "id": "cpd00198",
        "inchikey": "FNZLKVNUWIIPSJ-RFZPGFLSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "D-Xylulose5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.24;1:6:14.35;1:10:13.71;1:12:1.48;1:13:6.50",
        "pkb": "1:4:-3.98;1:6:-3.58;1:8:-8.53;1:10:-3.33",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucsal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Oxobutanoate; Succinate semialdehyde; Succinic semialdehyde; succ-S-ald; succinate semialdehyde; succinic semialdehyde; succinyl semialdehyde",
            "AraCyc: SUCC-S-ALD",
            "BiGG: sucsal",
            "ChlamyCyc: SUCC-S-ALD",
            "KEGG: C00232",
            "MetaCyc: SUCC-S-ALD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.69,
        "deltagerr": 0.31,
        "formula": "C4H5O3",
        "id": "cpd00199",
        "inchikey": "UIUJIQZEACWQSV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "4-Oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.81;1:4:4.13",
        "pkb": "1:7:-6.96",
        "smiles": "O=CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mop",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxoisocaproate; 2-keto-4-methyl-pentanoate; 2-ketoisocaproate; 2-ketoisocaproic acid; 2-oxo-4-methylpentanoate; 2-oxoisocaproate; 4-Methyl-2-oxopentanoate; 4-methyl-2-oxopentanoate; 4-methyl-2-oxopentanoic acid; 4MOP; alpha-ketoisocaproate; alpha-oxoisocaproate; ketoleucine",
            "AraCyc: 2K-4CH3-PENTANOATE",
            "BiGG: 4mop",
            "BrachyCyc: 2K-4CH3-PENTANOATE",
            "KEGG: C00233",
            "MetaCyc: 2K-4CH3-PENTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.81,
        "deltagerr": 0.55,
        "formula": "C6H9O3",
        "id": "cpd00200",
        "inchikey": "BKAJNAXTPSGJCU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "4MOP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.53",
        "pkb": "1:4:-9.66",
        "smiles": "CC(C)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10fthf",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Formyl-THF; 10-Formyltetrahydrofolate; 10-formyl-H4PteGlu1; 10-formyl-THF; 10-formyl-THF mono-L-glutamate; 10-formyl-tetrahydrofolate; 10-formyl-tetrahydrofolate mono-L-glutamate; N10-formyl-H4F; N10-formyl-H4F mono-L-glutamate; N10-formyl-H4PteGlu1; N10-formyl-THF; N10-formyl-THF mono-L-glutamate; N10-formyl-tetrahydrofolate; N10-formyl-tetrahydrofolate mono-L-glutamate",
            "AraCyc: 10-FORMYL-THF",
            "BiGG: 10fthf",
            "BrachyCyc: 10-FORMYL-THF",
            "KEGG: C00234",
            "MetaCyc: 10-FORMYL-THF"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -144.77,
        "deltagerr": 3.21,
        "formula": "C20H21N7O7",
        "id": "cpd00201",
        "inchikey": "AUFGTPPARQZWDO-YPMHNXCESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 471.0,
        "name": "10-Formyltetrahydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.82;1:12:17.62;1:22:15.04;1:28:3.96;1:32:3.13",
        "pkb": "1:3:0.62;1:12:-3.17;1:23:-1.22",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dmpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Isopentenyl diphosphate; 2-isopentenyl diphosphate; DMAPP; DMPP; DPP; Dimethylallyl diphosphate; Dimethylallyl pyrophosphate; Dimethylallyldiphosphate; Monoprenyl diphosphate; Prenyl diphosphate; delta-Prenyl diphosphate; delta-prenyl diphosphate; delta2-Isopentenyl diphosphate; delta2-isopentenyl-diphosphate; di-CH3-allyl-PPi; dimethylallyl diphosphate; dimethylallyl pyrophosphate; dimethylallyl-PP; dimethylallyl-PPi; dimethylallyl-diphosphate; prenyl diphosphate; prenyl-diphosphate",
            "AraCyc: CPD-4211",
            "BiGG: dmpp",
            "BrachyCyc: CPD-4211",
            "KEGG: C00235",
            "MetaCyc: CPD-4211"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -342.73,
        "deltagerr": 0.76,
        "formula": "C5H10O7P2",
        "id": "cpd00202",
        "inchikey": "CBIDRCWHNCKSTO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "DMAPP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.20;1:8:1.77;1:9:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13dpg",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid; 1,3-Bisphospho-D-glycerate; 1,3-bisphospho-D-glycerate; 13-DPG; 3-P-glyceroyl-P; 3-Phospho-D-glyceroyl phosphate; 3-Phospho-D-glyceroylphosphate; 3-phospho-D-glyceroyl-phosphate; 3-phospho-d-glyceroyl-phosphate; 3-phosphoglyceroyl-P; 3-phosphoglyceroyl-phosphate; 3-phosphonato-D-glyceroyl phosphate; D-Glycerate 1,3-diphosphate; P-glyceroyl-P; glycerate 1,3-bisphosphate; phosphoglyceroyl-P",
            "AraCyc: DPG",
            "BiGG: 13dpg",
            "BrachyCyc: DPG",
            "KEGG: C00236",
            "MetaCyc: DPG"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -526.8,
        "deltagerr": 0.26,
        "formula": "C3H4O10P2",
        "id": "cpd00203",
        "inchikey": "LJQLQCAXBUHEAZ-UWTATZPHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "1,3-Bisphospho-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.61;1:4:6.64;1:10:11.96;1:13:1.01;1:14:6.04",
        "pkb": "1:8:-7.80;1:10:-4.19",
        "smiles": "O=C(OP(=O)([O-])[O-])[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "co",
        "abstract_compound": null,
        "aliases": [
            "Name: CO; Carbon monoxide; carbon monooxide; carbon monoxide",
            "AraCyc: CARBON-MONOXIDE",
            "BiGG: co",
            "BrachyCyc: CARBON-MONOXIDE",
            "KEGG: C00237",
            "MetaCyc: CARBON-MONOXIDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -28.66,
        "deltagerr": 0.5,
        "formula": "CHO",
        "id": "cpd00204",
        "inchikey": "XPRMKTHGXOVKEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 29.0,
        "name": "CO",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.19",
        "pkb": "",
        "smiles": "C#[O+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "k",
        "abstract_compound": null,
        "aliases": [
            "Name: K+; Potassium; Potassium cation; Potassium ion; Potassium(1+); potassium; potassium ion",
            "AraCyc: K+",
            "BiGG: k",
            "BrachyCyc: K+",
            "KEGG: C00238",
            "MetaCyc: K+"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "K",
        "id": "cpd00205",
        "inchikey": "NPYPAHLBTDXSSS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 39.0,
        "name": "K+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dcmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxycytidine 5'-monophosphate; 2'-deoxycytidine 5'-monophosphate; 2'-deoxycytidine 5'-phosphate; 2'-deoxycytidine-5'-phosphate; Deoxycytidine monophosphate; Deoxycytidylate; Deoxycytidylic acid; dCMP; deoxycytidine monophosphate; deoxycytidine-phosphate; deoxycytidylate; deoxycytidylic acid",
            "AraCyc: DCMP",
            "BiGG: dcmp",
            "BrachyCyc: DCMP",
            "KEGG: C00239",
            "MetaCyc: DCMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -168.59,
        "deltagerr": 1.12,
        "formula": "C9H12N3O7P",
        "id": "cpd00206",
        "inchikey": "NCMVOABPESMRCP-SHYZEUOFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "dCMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.99;1:15:19.22;1:18:1.15;1:19:6.26",
        "pkb": "1:5:-4.78;1:7:4.31;1:14:-3.24",
        "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gua",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-6-hydroxypurine; GNN; Guanine; guanine",
            "AraCyc: GUANINE",
            "BiGG: gua",
            "BrachyCyc: GUANINE",
            "KEGG: C00242",
            "MetaCyc: GUANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.4,
        "deltagerr": 2.51,
        "formula": "C5H5N5O",
        "id": "cpd00207",
        "inchikey": "UYTPUPDQBNUYGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "Guanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:9.38;1:9:10.72",
        "pkb": "1:3:-2.27;1:6:0.96;1:11:-5.55",
        "smiles": "Nc1nc2[nH]cnc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lcts",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-D-Galactopyranosyl-4-D-glucopyranose; 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose; Anhydrous lactose; CPD-15972; LACT; Lactose; Milk sugar; a-D-lactose; alpha-D-lactose; alpha-Lactose; alpha-lactose; beta-D-Gal-(1->4)-D-Glc; beta-D-Gal-(1->4)-alpha-D-Glc; beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose; lactose",
            "AraCyc: LACTOSE",
            "BiGG: lcts",
            "BrachyCyc: LACTOSE",
            "KEGG: C00243; C06373; G10504",
            "MetaCyc: Alpha-lactose; CPD-15972; LACTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.45,
        "deltagerr": 0.41,
        "formula": "C12H22O11",
        "id": "cpd00208",
        "inchikey": "GUBGYTABKSRVRQ-QKKXKWKRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "LACT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "no3",
        "abstract_compound": null,
        "aliases": [
            "Name: NO3; NO3-; Nitrate; Nitric acid; aqua fortis; nitrate; nitric acid",
            "AraCyc: NITRATE",
            "BiGG: no3",
            "BrachyCyc: NITRATE",
            "KEGG: C00244",
            "MetaCyc: CPD-15028; NITRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -26.17,
        "deltagerr": 0.71,
        "formula": "NO3",
        "id": "cpd00209",
        "inchikey": "NHNBFGGVMKEFGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Nitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:-1.40",
        "pkb": "1:2:-9.97",
        "smiles": "O=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "taur",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoethanesulfonic acid; 2-aminoethanesulfonate; 2-aminoethanesulfonic acid; Aminoethylsulfonic acid; Taurine; aminoetylsulphonic acid; ethylaminesulphonic acid; taufon; tauphon; taurine",
            "BiGG: taur",
            "EcoCyc: TAURINE",
            "KEGG: C00245",
            "MetaCyc: TAURINE",
            "PoplarCyc: TAURINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.76,
        "deltagerr": 0.78,
        "formula": "C2H7NO3S",
        "id": "cpd00210",
        "inchikey": "XOAAWQZATWQOTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "Taurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-1.49",
        "pkb": "1:5:9.34",
        "smiles": "[NH3+]CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "but",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propanecarboxylic acid; Butanoate; Butanoic acid; Butyrate; Butyrate (n-C4:0); Butyric acid; M_Butyrate; butanoate; butanoic acid; butyrate; butyric acid; ethylacetic acid; n-butanoate; propylformic acid",
            "AraCyc: BUTYRIC_ACID",
            "BiGG: but",
            "CornCyc: BUTYRIC_ACID",
            "KEGG: C00246",
            "MetaCyc: BUTYRIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -16.3,
        "deltagerr": 0.71,
        "formula": "C4H7O2",
        "id": "cpd00211",
        "inchikey": "FERIUCNNQQJTOY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Butyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.91",
        "pkb": "",
        "smiles": "CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "srb-L",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-9569; L-Sorbose; L-sorbose; L-xylo-Hexulose",
            "AraCyc: CPD-9569",
            "BiGG: srb__L",
            "BrachyCyc: CPD-9569",
            "KEGG: C00247",
            "MetaCyc: CPD-9569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
        "id": "cpd00212",
        "inchikey": "LKDRXBCSQODPBY-AMVSKUEXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Sorbose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.64;1:9:14.41;1:11:15.07;1:12:13.57",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:11:-3.68;1:12:-3.53",
        "smiles": "OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lpam",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(1,2-dithiolan-3-yl)-pentanamide; 6,8-dithiooctanoic amide; DL-lipoamide; Lipoamide; Thioctic acid amide; lipoamide",
            "AraCyc: LIPOAMIDE",
            "BiGG: lpam",
            "BrachyCyc: LIPOAMIDE",
            "KEGG: C00248",
            "MetaCyc: LIPOAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.5,
        "deltagerr": 1.74,
        "formula": "C8H15NOS2",
        "id": "cpd00213",
        "inchikey": "FCCDDURTIIUXBY-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Lipoamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.45",
        "pkb": "1:12:-1.38",
        "smiles": "NC(=O)CCCC[C@@H]1CCSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hdca",
        "abstract_compound": null,
        "aliases": [
            "Name: Cetylic acid; Hexadecanoate; Hexadecanoate (n-C16:0); Hexadecanoic acid; Hexadecylic acid; Palmitate; Palmitic acid; Palmitic_acid; hexadecanoate; hexadecanoate (n-C16:0); hexadecanoic acid; palmitate; palmitic acid",
            "AraCyc: PALMITATE",
            "BiGG: hdca",
            "BrachyCyc: PALMITATE",
            "KEGG: C00249",
            "MetaCyc: PALMITATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.7,
        "deltagerr": 0.71,
        "formula": "C16H31O2",
        "id": "cpd00214",
        "inchikey": "IPCSVZSSVZVIGE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Palmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pydx",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridoxal; pyridoxal",
            "AraCyc: PYRIDOXAL",
            "BiGG: pydx",
            "BrachyCyc: PYRIDOXAL",
            "KEGG: C00250",
            "MetaCyc: PYRIDOXAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.92,
        "deltagerr": 0.91,
        "formula": "C8H9NO3",
        "id": "cpd00215",
        "inchikey": "RADKZDMFGJYCBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Pyridoxal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.97;1:11:14.66",
        "pkb": "1:8:-5.84;1:10:4.11;1:11:-3.05",
        "smiles": "Cc1ncc(CO)c(C=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chor",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate; Chorismate; Chorismic acid; chorismate; chorismic acid",
            "AraCyc: CHORISMATE",
            "BiGG: chor",
            "BrachyCyc: CHORISMATE",
            "KEGG: C00251",
            "MetaCyc: CHORISMATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -107.07,
        "deltagerr": 1.82,
        "formula": "C10H8O6",
        "id": "cpd00216",
        "inchikey": "WTFXTQVDAKGDEY-HTQZYQBOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Chorismate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.74;1:13:3.95;1:16:3.18",
        "pkb": "1:4:-5.10;1:7:-3.36",
        "smiles": "C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isomal",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-alpha-D-glucopyranosyl-beta-D-glucopyranose; Brachiose; Hunterioside; Isomaltose; alpha-D-glucopyranose-(1->6)-beta-D-glucopyranose; beta-isomaltose; isomaltose",
            "BiGG: isomal",
            "BrachyCyc: CPD-1243",
            "KEGG: C00252; G01318",
            "MetaCyc: CPD-1243; Isomaltose",
            "SoyCyc: CPD-1243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.67,
        "deltagerr": 0.34,
        "formula": "C12H22O11",
        "id": "cpd00217",
        "inchikey": "DLRVVLDZNNYCBX-RTPHMHGBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Brachiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.13;1:12:15.27;1:13:13.18;1:14:14.79;1:18:12.69;1:21:14.35;1:22:11.25;1:23:13.69",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.65;1:21:-3.68;1:22:-4.39;1:23:-3.94",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nac",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Pyridinecarboxylic acid; 3-pyridinecarboxylate; 3-pyridinecarboxylic acid; Niacin; Nicotinate; Nicotinic acid; niacin; niacine; nicamin; nico-400-; nicobid; nicocap; nicolar; nicotinate; nicotinic acid; pyridine-3-carboxylate; vitamin B3; wampocap",
            "AraCyc: NIACINE",
            "BiGG: nac",
            "BrachyCyc: NIACINE",
            "KEGG: C00253",
            "MetaCyc: NIACINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -7.47,
        "deltagerr": 0.94,
        "formula": "C6H4NO2",
        "id": "cpd00218",
        "inchikey": "PVNIIMVLHYAWGP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Niacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.79",
        "pkb": "1:6:4.19",
        "smiles": "O=C([O-])c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pphn",
        "abstract_compound": null,
        "aliases": [
            "Name: Prephenate; Prephenic acid; prephenate; prephenate-phe; prephenate-tyr",
            "AraCyc: PREPHENATE",
            "BiGG: pphn",
            "BrachyCyc: PREPHENATE",
            "KEGG: C00254",
            "MetaCyc: PREPHENATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -118.5,
        "deltagerr": 2.43,
        "formula": "C10H8O6",
        "id": "cpd00219",
        "inchikey": "FPWMCUPFBRFMLH-XGAOUMNUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Prephenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.87;1:14:2.86;1:16:16.54",
        "pkb": "1:12:-9.69;1:16:-2.12",
        "smiles": "O=C([O-])C(=O)C[C@]1(C(=O)[O-])C=C[C@@H](O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ribflv",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dimethyl-10-ribitylisoalloxazine; D-Ribf; Lactoflavin; RIBF; Ribf; Riboflavin; Vitamin B2; riboflavin; vitamin B2; x-drib-PEN-1:4",
            "AraCyc: RIBOFLAVIN",
            "BiGG: ribflv",
            "BrachyCyc: RIBOFLAVIN",
            "KEGG: C00255",
            "MetaCyc: RIBOFLAVIN; X-DRIB-PEN-1:4"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 69.09,
        "deltagerr": 2.23,
        "formula": "C17H19N4O6",
        "id": "cpd00220",
        "inchikey": "AUNGANRZJHBGPY-SCRDCRAPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Riboflavin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.97;1:18:14.94;1:19:12.85;1:21:13.96;1:23:15.84",
        "pkb": "1:10:-5.29;1:14:-0.19;1:18:-3.36;1:19:-3.62;1:21:-3.52;1:23:-2.97",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lac-D",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxypropanate; (R)-Lactate; (R)-lactate; D-2-Hydroxypropanoic acid; D-2-Hydroxypropionic acid; D-Lactate; D-Lactic acid; D-lactate",
            "AraCyc: D-LACTATE",
            "BiGG: lac__D",
            "BrachyCyc: D-LACTATE",
            "KEGG: C00256",
            "MetaCyc: D-LACTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.99,
        "deltagerr": 0.54,
        "formula": "C3H5O3",
        "id": "cpd00221",
        "inchikey": "JVTAAEKCZFNVCJ-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "D-Lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.59;1:6:3.78",
        "pkb": "1:4:-3.67",
        "smiles": "C[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glcn",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Gluconate; D-Gluconic acid; D-gluco-Hexonic acid; D-gluconate; D-gluconic acid; GLCN; aldonic acid; dextronic acid; gluconate; gluconic acid; maltonic acid",
            "AraCyc: GLUCONATE",
            "BiGG: glcn; glcn__D",
            "ChlamyCyc: GLUCONATE",
            "KEGG: C00257",
            "MetaCyc: GLUCONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.74,
        "deltagerr": 0.71,
        "formula": "C6H11O7",
        "id": "cpd00222",
        "inchikey": "RGHNJXZEOKUKBD-SQOUGZDYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "GLCN",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:9:15.87;1:10:12.59;1:11:13.36;1:12:14.22",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.65;1:11:-4.25;1:12:-3.72",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyc-R",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Glycerate; (R)-glycerate; D-Glycerate; D-glycerate; D-glyceric acid; Glycerate; Glyceric acid; glycerate",
            "AraCyc: GLYCERATE",
            "BiGG: glyc__R",
            "BrachyCyc: GLYCERATE",
            "KEGG: C00258",
            "MetaCyc: GLYCERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.91,
        "deltagerr": 0.24,
        "formula": "C3H5O4",
        "id": "cpd00223",
        "inchikey": "RBNPOMFGQQGHHO-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "Glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.50;1:5:3.42;1:7:15.65",
        "pkb": "1:4:-4.13;1:7:-3.04",
        "smiles": "O=C([O-])[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arab-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-(+)-Arabinose; L-Arabinopyranose; L-Arabinose; L-arabinopyranose; aldehydo-L-arabinose",
            "AlgaGEM: S_L_45_Arabinose_c",
            "AraGEM: S_L_45_Arabinose_c",
            "BiGG: arab__L",
            "KEGG: C00259",
            "MetaCyc: CPD-15699; L-arabinopyranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.87,
        "deltagerr": 0.33,
        "formula": "C5H10O5",
        "id": "cpd00224",
        "inchikey": "SRBFZHDQGSBBOR-HWQSCIPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-Arabinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "OC1OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bzal",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic aldehyde; Benzaldehyde; Benzoic aldehyde; benzaldehyde; benzanoaldehyde",
            "AraCyc: BENZALDEHYDE",
            "BiGG: bzal",
            "BrachyCyc: BENZALDEHYDE",
            "KEGG: C00193; C00261",
            "MetaCyc: BENZALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.3,
        "deltagerr": 0.62,
        "formula": "C7H6O",
        "id": "cpd00225",
        "inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "Benzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.11",
        "smiles": "O=Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hxan",
        "abstract_compound": null,
        "aliases": [
            "Name: HYXN; Hypoxanthine; Purine-6-ol; hypoxanthine",
            "AraCyc: HYPOXANTHINE",
            "BiGG: hxan",
            "BrachyCyc: HYPOXANTHINE",
            "KEGG: C00262",
            "MetaCyc: HYPOXANTHINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.51,
        "deltagerr": 0.44,
        "formula": "C5H4N4O",
        "id": "cpd00226",
        "inchikey": "FDGQSTZJBFJUBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "HYXN",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.89;1:10:10.27",
        "pkb": "1:4:-4.44;1:8:1.00",
        "smiles": "O=c1[nH]cnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hom-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-hydroxybutyric acid; 2-amino-4-hydroxybutanoate; 2-amino-4-hydroxybutanoic acid; L-Homoserine; L-homoserine; homo-ser; homoserine",
            "AraCyc: HOMO-SER",
            "BiGG: hom__L",
            "BrachyCyc: HOMO-SER",
            "KEGG: C00263",
            "MetaCyc: HOMO-SER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.11,
        "deltagerr": 1.01,
        "formula": "C4H9NO3",
        "id": "cpd00227",
        "inchikey": "UKAUYVFTDYCKQA-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "L-Homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.22;1:8:15.93",
        "pkb": "1:4:9.16;1:8:-2.40",
        "smiles": "[NH3+][C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtt",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dithio-dl-threitol; 1,4-Dithiothreitol; 1,4-disulfanylbutane-2,3-diol; DL-threo-1,4-Dimercapto-2,3-butanediol; DTT; Dithiothreitol; L-1,4-disulfanylbutane-2,3-diol; L-1,4-dithiothreitol; L-DTT; L-dithiothreitol; L-threo-1,4-dimercapto-2,3-butanediol; dithiolthreitol; dithiothreitol; threo-1,4-Dimercapto-2,3-butanediol",
            "AraCyc: DITHIOTHREITOL",
            "BiGG: dtt",
            "EcoCyc: DITHIOTHREITOL",
            "KEGG: C00265",
            "MetaCyc: DITHIOTHREITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.09,
        "deltagerr": 1.34,
        "formula": "C4H10O2S2",
        "id": "cpd00228",
        "inchikey": "VHJLVAABSRFDPM-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Dithiothreitol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.24;1:6:15.66;1:7:9.62;1:8:10.22",
        "pkb": "1:4:-3.29;1:6:-3.29",
        "smiles": "O[C@@H](CS)[C@@H](O)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gcald",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-OH-acetaldehyde; 2-hydroxyethanal; Glycolaldehyde; Hydroxyacetaldehyde; glycoaldehyde; glycolaldehyde; hydroxyacetaldehyde",
            "AraCyc: GLYCOLALDEHYDE",
            "BiGG: gcald",
            "BrachyCyc: GLYCOLALDEHYDE",
            "KEGG: C00266",
            "MetaCyc: GLYCOLALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.38,
        "deltagerr": 0.4,
        "formula": "C2H4O2",
        "id": "cpd00229",
        "inchikey": "WGCNASOHLSPBMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Glycolaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.27",
        "pkb": "1:3:-3.12;1:4:-7.52",
        "smiles": "O=CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhbpt",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-6,7-dihydrobiopterin; (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin; 6,7-Dihydrobiopterin; Dihydrobiopterin; Quinoid-dihydrobiopterin; quinoid dihydrobiopterin",
            "AlgaGEM: S_Dihydrobiopterin_c",
            "BiGG: dhbpt",
            "KEGG: C00268",
            "MetaCyc: CPD-15159",
            "iJN746: dhbpt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.76,
        "deltagerr": 2.71,
        "formula": "C9H13N5O3",
        "id": "cpd00231",
        "inchikey": "ZHQJVZLJDXWFFX-RPDRRWSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Dihydrobiopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.15;1:12:19.30;1:15:13.30;1:17:15.33",
        "pkb": "1:5:-7.61;1:10:2.62;1:15:-3.53;1:17:-3.04",
        "smiles": "C[C@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acnam",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid; N-ACETYLNEURAMINATE; N-Acetylneuraminate; N-Acetylneuraminic acid; Neu5Ac",
            "AraCyc: N-ACETYLNEURAMINATE",
            "BiGG: acnam",
            "BrachyCyc: N-ACETYLNEURAMINATE",
            "KEGG: C00270",
            "MetaCyc: N-ACETYLNEURAMINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.03,
        "deltagerr": 0.56,
        "formula": "C11H18NO9",
        "id": "cpd00232",
        "inchikey": "SQVRNKJHWKZAKO-LUWBGTNYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27569",
        "mass": 308.0,
        "name": "Neu5Ac",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.65;1:9:13.22;1:11:14.65;1:14:11.11;1:16:14.08;1:19:3.00;1:21:15.75",
        "pkb": "1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.52;1:18:-1.34;1:21:-2.97",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thbpt",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-5,6,7,8-tetrahydrobiopterin; (6R)-L-erythro-5,6,7,8-tetrahydrobiopterin; 2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)- pteridinone; 2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone; 5,6,7,8-Tetrahydrobiopterin; L-erythro-5,6,7,8-tetrahydrobiopterin; L-erythro-Tetrahydrobiopterin; Tetrahydrobiopterin; sapropterin",
            "AlgaGEM: S_Tetrahydrobiopterin_c",
            "BiGG: thbpt",
            "CornCyc: CPD-14053",
            "KEGG: C00272",
            "MetaCyc: CPD-14053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.57,
        "deltagerr": 2.61,
        "formula": "C9H15N5O3",
        "id": "cpd00233",
        "inchikey": "FNKQXYHWGSIFBK-RPDRRWSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Tetrahydrobiopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.86;1:10:7.82;1:12:17.62;1:15:13.53;1:17:15.37",
        "pkb": "1:4:0.82;1:5:-9.77;1:12:-3.21;1:15:-3.42;1:17:-3.03",
        "smiles": "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Dehydro-D-fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Dehydro-D-fructose; 5-dehydro-D-fructose",
            "KEGG: C00273",
            "MetaCyc: CPD-382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.68,
        "deltagerr": 0.41,
        "formula": "C6H10O6",
        "id": "cpd00234",
        "inchikey": "AWQIYVPBMVSGCL-PHDIDXHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "5-Dehydro-D-fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.73;1:9:11.87;1:10:13.12;1:12:14.26",
        "pkb": "1:7:-3.33;1:9:-4.03;1:10:-4.03;1:12:-3.33",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "man6p",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-15979; D-Mannose 6-phosphate; D-Mannose6-phosphate; D-mannose 6-phosphate; D-mannose-6-phosphate; alpha-D-mannopyranose 6-phosphate; alpha-D-mannose-6-P; alpha-D-mannose-6-phosphate; mannose-6-phosphate",
            "AraCyc: MANNOSE-6P",
            "BiGG: man6p",
            "BrachyCyc: MANNOSE-6P",
            "KEGG: C00275",
            "MetaCyc: CPD-15979; MANNOSE-6P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.34,
        "deltagerr": 0.28,
        "formula": "C6H11O9P",
        "id": "cpd00235",
        "inchikey": "NBSCHQHZLSJFNQ-QTVWNMPRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-mannose-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "e4p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Erythrose 4-phosphate; D-Erythrose4-phosphate; D-erythrose 4-phosphate; D-erythrose-4-P; erythrose-4-P; erythrose-4-phosphate; erythrose-4P; threose 4-phosphate",
            "AraCyc: ERYTHROSE-4P",
            "BiGG: e4p",
            "BrachyCyc: ERYTHROSE-4P",
            "KEGG: C00279",
            "MetaCyc: ERYTHROSE-4P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -276.95,
        "deltagerr": 0.42,
        "formula": "C4H7O7P",
        "id": "cpd00236",
        "inchikey": "NGHMDNPXVRFFGS-IUYQGCFVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "D-Erythrose4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.45;1:8:14.19;1:10:1.48;1:12:6.51",
        "pkb": "1:6:-3.88;1:7:-7.63;1:8:-3.57",
        "smiles": "O=C[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstenedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Androstene-3,17-dione; 4-androstene-3,17-dione; Androst-4-ene-3,17-dione; Androstenedione; androst-4-en-3,17-dione; androst-4-ene-3,17-dione; androstenedione",
            "AraCyc: ANDROST4ENE",
            "BiGG: andrstndn",
            "BrachyCyc: ANDROST4ENE",
            "KEGG: C00280",
            "MetaCyc: ANDROST4ENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.43,
        "deltagerr": 6.89,
        "formula": "C19H26O2",
        "id": "cpd00237",
        "inchikey": "AEMFNILZOJDQLW-QAGGRKNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Androstenedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52",
        "pkb": "1:18:-4.82;1:19:-7.48",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "s7p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-SEDOHEPTULOSE-7-P; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-P; D-altro-2-heptulose, 7-(dihydrogen phosphate); D-altro-Heptulose 7-phosphate; D-sedoheptulose 7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose7-phosphate; altro-Heptulose 7-phosphate; heptulose 7-phosphate; sedo-heptulose-7-phosphate; sedoheptulose-7-P; sedoheptulose-7-phosphate",
            "AraCyc: D-SEDOHEPTULOSE-7-P",
            "BiGG: s7p",
            "BrachyCyc: D-SEDOHEPTULOSE-7-P",
            "KEGG: C05382",
            "MetaCyc: D-SEDOHEPTULOSE-7-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -330.86,
        "deltagerr": 0.46,
        "formula": "C7H13O10P",
        "id": "cpd00238",
        "inchikey": "JDTUMPKOJBQPKX-GBNDHIKLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Sedoheptulose7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.17;1:10:12.97;1:11:13.73;1:12:14.28;1:13:12.11;1:16:1.49;1:18:6.52",
        "pkb": "1:9:-3.33;1:10:-3.65;1:11:-3.54;1:12:-3.69;1:13:-3.99",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h2s",
        "abstract_compound": null,
        "aliases": [
            "Name: H2S; HS-; Hydrogen sulfide; Hydrogen-sulfide; Hydrogensulfide; S2-; Sulfide; hydrogen sulfide; hydrogen sulfide ion; sulfanediide; sulfide; sulfide(2-); sulfur(2-)",
            "AraCyc: CPD-7046; HS",
            "BiGG: h2s",
            "BrachyCyc: CPD-7046; HS",
            "KEGG: C00283",
            "MetaCyc: CPD-7046; CPD-846; HS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.31,
        "deltagerr": 0.71,
        "formula": "HS",
        "id": "cpd00239",
        "inchikey": "RWSOTUBLDIXVET-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd24697",
        "mass": 34.0,
        "name": "H2S",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[SH-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EDTA",
        "abstract_compound": null,
        "aliases": [
            "Name: Chelating agents; EDTA; Edetic acid; Ethylenediaminetetraacetic acid; Metal chelating agent; ethylenediaminetetraacetate; ethylenediaminetetraacetic acid",
            "AraCyc: EDTA",
            "CornCyc: EDTA",
            "EcoCyc: EDTA",
            "KEGG: C00284",
            "MetaCyc: EDTA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -282.78,
        "deltagerr": 1.77,
        "formula": "C10H13N2O8",
        "id": "cpd00240",
        "inchikey": "KCXVZYZYPLLWCC-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "EDTA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.36;1:11:1.50;1:17:2.86;1:19:3.37",
        "pkb": "1:1:7.52;1:8:4.40",
        "smiles": "O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dgtp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyguanosine 5'-triphosphate; 2'-deoxyguanosine-5'-triphosphate; Deoxyguanosine 5'-triphosphate; Deoxyguanosine triphosphate; dGTP; deoxy-GTP; deoxyguanosine-triphosphate",
            "AraCyc: DGTP",
            "BiGG: dgtp",
            "BrachyCyc: DGTP",
            "KEGG: C00286",
            "MetaCyc: DGTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -684.46,
        "deltagerr": 2.69,
        "formula": "C10H13N5O13P3",
        "id": "cpd00241",
        "inchikey": "HAAZLUGHYHWQIW-KVQBGUIXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "dGTP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.16;1:18:13.98;1:22:3.30;1:26:1.04;1:29:2.54;1:30:7.42",
        "pkb": "1:4:-2.76;1:7:0.37;1:18:-3.24",
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hco3",
        "abstract_compound": null,
        "aliases": [
            "Name: Acid carbonate; Bicarbonate; CO3; CO3-2; CO32-; Carbonic acid; Dihydrogen carbonate; H2CO3; HCO(3-); HCO3; HCO3(-); HCO3-; Hydrogencarbonate; bicarbonate; carbonate; carbonic acid; carbonicacid; hydrogencarbonate",
            "AraCyc: H2CO3; HCO3",
            "BiGG: h2co3; hco3",
            "BrachyCyc: H2CO3; HCO3",
            "KEGG: C00288; C01353",
            "MetaCyc: CO3; H2CO3; HCO3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -131.06,
        "deltagerr": 0.3,
        "formula": "CHO3",
        "id": "cpd00242",
        "inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 61.0,
        "name": "H2CO3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:10.32;1:3:3.50",
        "pkb": "",
        "smiles": "O=C([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fibrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fibrin",
            "KEGG: C00290"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12N3O2",
        "id": "cpd00243",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Fibrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ni2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ni(II); Ni++; Ni+2; Ni2+; Nickel; Nickel(2+); nickel",
            "AraCyc: NI+2",
            "BiGG: ni2",
            "CornCyc: NI+2",
            "KEGG: C00291; C19609",
            "MetaCyc: NI+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ni",
        "id": "cpd00244",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd20862",
        "mass": 59.0,
        "name": "Ni2+",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aniline",
        "abstract_compound": null,
        "aliases": [
            "Name: Aniline; Arylamine; Benzenamine; Phenylamine; aminobenzene; aniline; benzenamine; phenylamine",
            "CornCyc: ANILINE",
            "KEGG: C00292",
            "MetaCyc: ANILINE",
            "PlantCyc: ANILINE",
            "SoyCyc: ANILINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.74,
        "deltagerr": 0.79,
        "formula": "C6H7N",
        "id": "cpd00245",
        "inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 93.0,
        "name": "Aniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:4.64",
        "smiles": "Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ins",
        "abstract_compound": null,
        "aliases": [
            "Name: Inosine; hypoxanthine-ribose; inosine; iso-prinosine; riboxine",
            "AraCyc: INOSINE",
            "BiGG: ins",
            "BrachyCyc: INOSINE",
            "KEGG: C00294",
            "MetaCyc: INOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.72,
        "deltagerr": 0.38,
        "formula": "C10H12N4O5",
        "id": "cpd00246",
        "inchikey": "UGQMRVRMYYASKQ-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Inosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:15:8.93;1:18:13.89;1:19:14.78",
        "pkb": "1:6:-5.28;1:7:-4.48;1:9:0.58;1:14:-3.85;1:18:-3.67;1:19:-2.98",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "orot",
        "abstract_compound": null,
        "aliases": [
            "Name: Orotate; Orotic acid; Uracil-6-carboxylic acid; orotate; orotic acid",
            "AraCyc: OROTATE",
            "BiGG: orot",
            "BrachyCyc: OROTATE",
            "KEGG: C00295",
            "MetaCyc: OROTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.55,
        "deltagerr": 1.27,
        "formula": "C5H3N2O4",
        "id": "cpd00247",
        "inchikey": "PXQPEWDEAKTCGB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Orotate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.57;1:7:2.64;1:9:8.78",
        "pkb": "1:10:-6.03",
        "smiles": "O=C([O-])c1cc(=O)[nH]c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quin-kt",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Quinic acid; (-)-quinate; (-)-quinic acid; (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate; Chinic acid; Kinic acid; L-Quinate; L-Quinic acid; L-quinate; Quinate; Quinic acid",
            "AraCyc: QUINATE",
            "BiGG: quin; quin_kt",
            "BrachyCyc: QUINATE",
            "KEGG: C00296",
            "MetaCyc: QUINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -128.74,
        "deltagerr": 1.64,
        "formula": "C7H11O6",
        "id": "cpd00248",
        "inchikey": "AAWZDTNXLSGCEK-WYWMIBKRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "Quinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.02;1:6:3.46;1:11:14.70;1:12:15.52;1:13:13.78",
        "pkb": "1:5:-4.02;1:11:-3.23;1:12:-3.23;1:13:-3.57",
        "smiles": "O=C([O-])[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uri",
        "abstract_compound": null,
        "aliases": [
            "Name: Uridine; uridine",
            "AraCyc: URIDINE",
            "BiGG: uri",
            "BrachyCyc: URIDINE",
            "KEGG: C00299",
            "MetaCyc: URIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.82,
        "deltagerr": 0.92,
        "formula": "C9H12N2O6",
        "id": "cpd00249",
        "inchikey": "DRTQHJPVMGBUCF-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Uridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.62;1:10:9.70;1:14:13.97;1:16:14.80",
        "pkb": "1:3:-4.29;1:9:-3.79;1:14:-3.66;1:16:-2.98;1:17:-5.40",
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Creatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Creatine; Methylglycocyamine; N-amidinosarcosine; N-methyl-N-guanylglycine; alpha-Methylguanidino acetic acid; creatine; methylglycocyamine; methylguanidinoacetic acid",
            "AraCyc: CREATINE",
            "BiGG: creat",
            "ChlamyCyc: CREATINE",
            "KEGG: C00300",
            "MetaCyc: CREATINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.69,
        "deltagerr": 0.71,
        "formula": "C4H9N3O2",
        "id": "cpd00250",
        "inchikey": "CVSVTCORWBXHQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Creatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.50",
        "pkb": "1:1:-3.61;1:8:12.43",
        "smiles": "CN(CC(=O)[O-])C(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adprib",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-D-ribose; ADP-ribose; ADPribose; Adenosine diphosphate ribose; adenosine 5'-(5-deoxy-D-ribofuranos-5-yl diphosphate); adenosine diphosphate D-ribose; adenosine diphosphate ribose",
            "AraCyc: ADENOSINE_DIPHOSPHATE_RIBOSE",
            "BiGG: adprib",
            "BrachyCyc: ADENOSINE_DIPHOSPHATE_RIBOSE",
            "KEGG: C00301",
            "MetaCyc: ADENOSINE_DIPHOSPHATE_RIBOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -383.29,
        "deltagerr": 0.81,
        "formula": "C15H21N5O14P2",
        "id": "cpd00251",
        "inchikey": "SRNWOUGRCWSEMX-TYASJMOZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "ADPribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.54;1:22:2.28;1:26:1.85;1:35:11.29;1:36:13.36",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:35:-4.39;1:36:-3.94",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_204",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoglutaramic acid; Glutamine",
            "JM_Creinhardtii: Gln; Gln_c; Gln_m",
            "KEGG: C00303",
            "iAO358: cll_204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.69,
        "deltagerr": 0.61,
        "formula": "C5H10N2O3",
        "id": "cpd00253",
        "inchikey": "ZDXPYRJPNDTMRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.15;1:9:16.24",
        "pkb": "1:4:9.31;1:10:-1.63",
        "smiles": "NC(=O)CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mg2",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium; Magnesium cation; Magnesium ion; Magnesium(2+); Mg(2+); Mg++; Mg+2; Mg2+; magnesium; magnesium ion",
            "AraCyc: MG+2",
            "BiGG: mg2",
            "BrachyCyc: MG+2",
            "KEGG: C00305",
            "MetaCyc: MG+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -109.58,
        "deltagerr": 0.71,
        "formula": "Mg",
        "id": "cpd00254",
        "inchikey": "JLVVSXFLKOJNIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 24.0,
        "name": "Mg",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bradykinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bradykinin",
            "KEGG: C00306"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 533.66,
        "deltagerr": 6.14,
        "formula": "C50H75N15O11",
        "id": "cpd00255",
        "inchikey": "QXZGBUJJYSLZLT-FDISYFBBSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1061.0,
        "name": "Bradykinin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:11.50;1:56:13.47;1:59:3.39",
        "pkb": "1:1:7.76;1:8:-0.45;1:10:11.98;1:66:-1.05;1:69:12.44",
        "smiles": "NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdpchol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-choline; CDPcholine; Citicoline; Cytidine 5'-diphosphocholine; cidifos; citicholine; citicoline; cyticholine; cytidine 5'-diphosphocholine; cytidine diphosphate choline",
            "AraCyc: CDP-CHOLINE",
            "BiGG: cdpchol",
            "BrachyCyc: CDP-CHOLINE",
            "KEGG: C00307",
            "MetaCyc: CDP-CHOLINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -479.69,
        "deltagerr": 2.78,
        "formula": "C14H25N4O11P2",
        "id": "cpd00256",
        "inchikey": "RZZPDXZPRHQOCG-OJAKKHQRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 487.0,
        "name": "CDPcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.03;1:10:12.56;1:17:19.22;1:23:1.81;1:25:3.19",
        "pkb": "1:4:-4.79;1:9:-3.66;1:10:-3.79;1:14:4.34",
        "smiles": "C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Canavanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-(guanidinooxy)butyric acid; 2-amino-4-(guanidinooxy)butyrate; 2-amino-4-(guanidinooxy)butyric acid; Canavanine; L-Canavanine; L-canavanine; canavanine",
            "AraCyc: CANAVANINE",
            "BrachyCyc: CANAVANINE",
            "ChlamyCyc: CANAVANINE",
            "KEGG: C00308",
            "MetaCyc: CANAVANINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -98.59,
        "deltagerr": 1.6,
        "formula": "C5H13N4O3",
        "id": "cpd00257",
        "inchikey": "FSBIGDSBMBYOPN-VKHMYHEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Canavanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.41;1:3:19.23;1:9:2.10",
        "pkb": "1:3:-4.66;1:11:9.03;1:12:10.34",
        "smiles": "NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rbl-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Arabinoketose; D-Arabinulose; D-Riboketose; D-Ribulose; D-erythro-2-Pentulose; D-erythro-pentulose; D-erythropentulose; D-ribulose; erythropentulose",
            "BiGG: rbl__D",
            "EcoCyc: D-RIBULOSE",
            "KEGG: C00309",
            "MetaCyc: D-RIBULOSE",
            "iGT196: rbl-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.63,
        "deltagerr": 0.37,
        "formula": "C5H10O5",
        "id": "cpd00258",
        "inchikey": "ZAQJHHRNXZUBTE-NQXXGFSBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "D-Ribulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.84;1:9:14.75;1:10:14.12",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:10:-3.56",
        "smiles": "O=C(CO)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xylu-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Lyxulose; D-Xylulose; D-threo-Pentulose; D-threo-pentulose; D-xylulose; xylulose",
            "AraCyc: D-XYLULOSE",
            "BiGG: rbl__L; xylu__D",
            "BrachyCyc: D-XYLULOSE",
            "KEGG: C00310",
            "MetaCyc: D-XYLULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.05,
        "deltagerr": 0.38,
        "formula": "C5H10O5",
        "id": "cpd00259",
        "inchikey": "ZAQJHHRNXZUBTE-WUJLRWPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "D-Lyxulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.84;1:9:14.75;1:10:14.12",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:10:-3.56",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "icit",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxypropane-1,2,3-tricarboxylic acid; 1-Hydroxytricarballylic acid; Isocitrate; Isocitric acid",
            "AlgaGEM: S_Isocitrate_c; S_Isocitrate_m; S_Isocitrate_x",
            "BiGG: icit",
            "JM_Creinhardtii: ICT; ICT_m",
            "JP_Creinhardtii_MSB: M_icit_c; M_icit_h; M_icit_m; M_icit_x",
            "KEGG: C00311"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -229.22,
        "deltagerr": 0.28,
        "formula": "C6H5O7",
        "id": "cpd00260",
        "inchikey": "ODBLHEXUDAPZAU-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Isocitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.06;1:8:4.68;1:10:3.07;1:12:5.41",
        "pkb": "1:6:-4.02",
        "smiles": "O=C([O-])CC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xylu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lyxulose; L-Xylulose; L-threo-Pentulose; L-threo-pent-2-ulose; L-xylulose",
            "BiGG: xylu__L",
            "BrachyCyc: L-XYLULOSE",
            "EcoCyc: L-XYLULOSE",
            "KEGG: C00312",
            "MetaCyc: L-XYLULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.13,
        "deltagerr": 0.52,
        "formula": "C5H10O5",
        "id": "cpd00261",
        "inchikey": "ZAQJHHRNXZUBTE-WVZVXSGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-Lyxulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.84;1:9:14.75;1:10:14.12",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:10:-3.56",
        "smiles": "O=C(CO)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxalcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: CoA-oxalate; Oxalyl-CoA; oxalyl-CoA",
            "AraCyc: OXALYL-COA",
            "BiGG: oxalcoa",
            "CornCyc: OXALYL-COA",
            "KEGG: C00313",
            "MetaCyc: OXALYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -550.35,
        "deltagerr": 1.93,
        "formula": "C23H31N7O19P3S",
        "id": "cpd00262",
        "inchikey": "QVXMZFTWJVBUHP-IBOSZNHHSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 835.0,
        "name": "Oxalyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.37;1:34:0.86;1:35:5.94;1:49:0.82;1:52:2.65",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pydxn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine; Pyridoxine; Pyridoxol; pyridoxine; pyridoxol",
            "AraCyc: PYRIDOXINE",
            "BiGG: pydxn",
            "BrachyCyc: PYRIDOXINE",
            "KEGG: C00314",
            "MetaCyc: PYRIDOXINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.85,
        "deltagerr": 0.96,
        "formula": "C8H11NO3",
        "id": "cpd00263",
        "inchikey": "LXNHXLLTXMVWPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Pyridoxol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.40;1:9:15.20;1:11:14.53",
        "pkb": "1:8:-5.11;1:9:-3.04;1:10:5.58;1:11:-2.98",
        "smiles": "Cc1ncc(CO)c(CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "spmd",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-Aminopropyl)-1,4-butane-diamine; N-(3-aminopropyl)butane-1,4-diamine; Spermidine; spermidine",
            "AraCyc: SPERMIDINE",
            "BiGG: spmd",
            "BrachyCyc: SPERMIDINE",
            "KEGG: C00315",
            "MetaCyc: SPERMIDINE"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 208.49,
        "deltagerr": 1.5,
        "formula": "C7H22N3",
        "id": "cpd00264",
        "inchikey": "ATHGHQPFGPMSJY-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:10.68;1:9:10.02;1:10:8.15",
        "smiles": "[NH3+]CCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amylopectin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amylopectin; CPD-7043; amylopectin",
            "AraCyc: CPD-7043",
            "BrachyCyc: CPD-7043",
            "CornCyc: CPD-7043",
            "KEGG: C00317; G11610",
            "MetaCyc: CPD-7043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -852.2,
        "deltagerr": 7.55,
        "formula": "C30H52O26",
        "id": "cpd00265",
        "inchikey": "WMGFVAGNIYUEEP-WUYNJSITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Amylopectin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.75;1:16:12.47;1:22:12.16;1:27:12.81;1:37:14.26;1:42:13.27;1:45:11.17;1:51:11.79",
        "pkb": "1:11:-3.69;1:16:-3.95;1:22:-3.95;1:27:-3.95;1:37:-3.69;1:42:-3.94;1:45:-4.39;1:51:-3.95",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crn",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Carnitine; (R)-carnitine; (S)-carnitine; 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt; 3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium; 3-hydroxy-4-trimethylammoniobutanoate; Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt; L-Carnitine; L-carnitine; L-gamma-Trimethyl-beta-hydroxybutyrobetaine; L-gamma-trimethyl-beta-hydroxybutyrobetaine; Levocarnitine; R-(-)-3-hydroxy-4-trimethylaminobutyrate; Vitamin BT; bicarnesine; gamma-L-trimethyl-beta-hydroxybutyrobetaine; gamma-Trimethyl-hydroxybutyrobetaine; gamma-trimethyl-hydroxybutyrobetaine; vitamin B T; vitamin Bt",
            "BiGG: crn",
            "CornCyc: CARNITINE",
            "EcoCyc: CARNITINE",
            "KEGG: C00318",
            "MetaCyc: CARNITINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.83,
        "deltagerr": 1.98,
        "formula": "C7H15NO3",
        "id": "cpd00266",
        "inchikey": "PHIQHXFUZVPYII-ZCFIWIBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Carnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.52;1:9:4.20",
        "pkb": "1:7:-3.57",
        "smiles": "C[N+](C)(C)C[C@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sphingoid",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E)-sphing-4-enine; 2-amino-4-octadecene-1,3-diol; D-erythro-sphingosine; Sphing-4-enine; Sphingenine; Sphingoid; Sphingosine; sphingenine; sphingosine",
            "AraCyc: SPHINGOSINE",
            "BiGG: sphings",
            "BrachyCyc: SPHINGOSINE",
            "KEGG: C00319",
            "MetaCyc: SPHINGOSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 330.42,
        "deltagerr": 1.31,
        "formula": "C18H38NO2",
        "id": "cpd00267",
        "inchikey": "WWUZIQQURGPMPG-KRWOKUGFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Sphingoid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.12;1:11:15.19",
        "pkb": "1:6:-3.16;1:9:9.23;1:11:-2.78",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tsul",
        "abstract_compound": null,
        "aliases": [
            "Name: H2S2O3; HS2O3-; Hyposulfite; S2O3; S2O3-; S2O3-2; S2O32-; Thiosulfate; Thiosulfuric acid; hydrogen sulfurothioate; thiosulfate; trioxothiosulfate(2-)",
            "AraCyc: S2O3",
            "BiGG: tsul",
            "BrachyCyc: S2O3",
            "KEGG: C00320; C05529",
            "MetaCyc: S2O3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.7,
        "deltagerr": 0.5,
        "formula": "HO3S2",
        "id": "cpd00268",
        "inchikey": "DHCDFWKWKRSZHF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "H2S2O3",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-2.28",
        "pkb": "",
        "smiles": "O=S(=O)([O-])S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2oxoadp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxoadipate; 2-Oxoadipic acid; 2-keto-adipate; 2-ketoadipate; 2-oxoadipate; 2-oxohexanedionic acid; alpha-ketoadipate",
            "AraCyc: 2K-ADIPATE",
            "BiGG: 2oxoadp",
            "BrachyCyc: 2K-ADIPATE",
            "KEGG: C00322",
            "MetaCyc: 2K-ADIPATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -128.89,
        "deltagerr": 0.52,
        "formula": "C6H6O5",
        "id": "cpd00269",
        "inchikey": "FGSBNBBHOZHUBO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "2-Oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.84;1:10:4.04",
        "pkb": "1:5:-9.66",
        "smiles": "O=C([O-])CCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caffcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxyacryloyl-CoA; Caffeoyl-CoA; caffeoyl-CoA; trans-caffeoyl-CoA",
            "AraCyc: CAFFEOYL-COA",
            "BiGG: caffcoa",
            "BrachyCyc: CAFFEOYL-COA",
            "KEGG: C00323",
            "MetaCyc: CAFFEOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -445.58,
        "deltagerr": 2.28,
        "formula": "C30H38N7O19P3S",
        "id": "cpd00270",
        "inchikey": "QHRGJMIMHCLHRG-ZSELIEHESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 926.0,
        "name": "Caffeoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.82;1:59:9.22;1:60:12.63",
        "pkb": "1:43:4.89;1:45:-3.39;1:59:-6.30;1:60:-6.28",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricyanide; Hexacyanoferrate(III); ferric hexacyanide; ferricyanide; hexacyanoferrate III; hexacyanoferrate(3-); hexacyanoferrate(III)",
            "EcoCyc: CPD-10145",
            "KEGG: C00324",
            "MetaCyc: CPD-10145",
            "PlantCyc: CPD-10145"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6FeN6",
        "id": "cpd00271",
        "inchikey": "CRWNKXHVYMVLCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Ferricyanide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdpfuc",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-L-alpha-fucose; GDP-L-fucose; GDP-alpha-L-fucose; GDP-beta-L-fucose",
            "AlgaGEM: S_GDP_45_L_45_fucose_c",
            "AraGEM: S_GDP_45_L_45_fucose_c",
            "BiGG: gdpfuc",
            "KEGG: C00325; G10615",
            "MetaCyc: CPD-14072"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -636.85,
        "deltagerr": 3.68,
        "formula": "C16H23N5O15P2",
        "id": "cpd00272",
        "inchikey": "LQEBEXMHBLQMDB-FAGNQLROSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "GDP-L-fucose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.59;1:15:10.15;1:19:13.99;1:23:3.18;1:27:1.73;1:33:12.03;1:36:14.82;1:38:13.26",
        "pkb": "1:14:-3.85;1:19:-3.67;1:33:-3.96;1:36:-3.68;1:38:-3.61",
        "smiles": "C[C@@H]1O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein",
            "KEGG: C00326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H47N5O18",
        "id": "cpd00273",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "Glycoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "citr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-ureidovaleric acid; Citrulline; L-Citrulline; L-citrulline; N5-(Aminocarbonyl)-L-ornithine; Ngamma-carbamylornithine; alpha-amino-gamma-ureidovaleric acid; gamma-ureidonorvaline; gammaureidonorvaline",
            "AraCyc: L-CITRULLINE",
            "BiGG: citr__L",
            "BrachyCyc: L-CITRULLINE",
            "KEGG: C00327",
            "MetaCyc: L-CITRULLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.06,
        "deltagerr": 1.06,
        "formula": "C6H13N3O3",
        "id": "cpd00274",
        "inchikey": "RHGKLRLOHDJJDR-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Citrulline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.33;1:8:2.27",
        "pkb": "1:6:9.23;1:12:-1.73",
        "smiles": "NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kynr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Anthraniloyl-L-alanine; L-Kynurenine",
            "AlgaGEM: S_L_45_Kynurenine_c",
            "BiGG: Lkynr",
            "JP_Creinhardtii_MSB: M_Lkynr_c",
            "KEGG: C00328",
            "MetaCyc: CPD-14736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.28,
        "deltagerr": 0.83,
        "formula": "C10H12N2O3",
        "id": "cpd00275",
        "inchikey": "YGPSJZOEDVAXAB-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "L-Kynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.37;1:11:1.19",
        "pkb": "1:12:-9.99;1:14:3.26;1:15:8.96",
        "smiles": "Nc1ccccc1C(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-deoxy-D-glucose; Chitosamine; D-Glucosamine; GLUCOSAMINE; GLUM",
            "BiGG: gam",
            "ChlamyCyc: GLUCOSAMINE",
            "EcoCyc: GLUCOSAMINE",
            "KEGG: C00329",
            "MetaCyc: GLUCOSAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.28,
        "deltagerr": 0.43,
        "formula": "C6H14NO5",
        "id": "cpd00276",
        "inchikey": "MSWZFWKMSRAUBD-IVMDWMLBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27103",
        "mass": 180.0,
        "name": "GLUM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.97;1:8:14.91;1:10:14.26;1:11:11.73",
        "pkb": "1:3:-6.13;1:6:-3.63;1:8:-2.98;1:10:-3.51;1:11:-4.22;1:12:8.23",
        "smiles": "[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dgsn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyguanosine; 2'-deoxyguanosine; Deoxyguanosine; deoxyguanosine",
            "BiGG: dgsn",
            "EcoCyc: DEOXYGUANOSINE",
            "KEGG: C00330",
            "MetaCyc: DEOXYGUANOSINE",
            "PlantCyc: DEOXYGUANOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.96,
        "deltagerr": 2.69,
        "formula": "C10H13N5O4",
        "id": "cpd00277",
        "inchikey": "YKBGVTZYEHREMT-KVQBGUIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Deoxyguanosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.16;1:18:13.89;1:19:14.79",
        "pkb": "1:6:-2.52;1:7:-4.73;1:9:0.57;1:16:-5.63;1:18:-3.24;1:19:-2.98",
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indpyr",
        "abstract_compound": null,
        "aliases": [
            "Name: (Indol-3-yl)pyruvate; (indol-3-yl)pyruvate; 3-(Indol-3-yl)pyruvate; 3-(indol-3-yl)pyruvate; 3-indole-2-oxopropanoate; IPA; Indole-3-pyruvate; Indolepyruvate; Indolepyruvic acid; indol-3-pyruvate; indole-3-pyruvate; indole-pyr; indolepyruvate; indolepyruvic acid",
            "AraCyc: INDOLE_PYRUVATE",
            "BiGG: indpyr",
            "BrachyCyc: INDOLE_PYRUVATE",
            "KEGG: C00331",
            "MetaCyc: INDOLE_PYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.35,
        "deltagerr": 1.08,
        "formula": "C11H8NO3",
        "id": "cpd00278",
        "inchikey": "RSTKLPZEZYGQPY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Indolepyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.00;1:10:17.88;1:14:3.49",
        "pkb": "1:12:-9.76",
        "smiles": "O=C([O-])C(=O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aacoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetoacetyl-CoA; 3-acetoacetyl-CoA; Acetoacetyl coenzyme A; Acetoacetyl-CoA; acetoacetyl-CoA; acetoacetyl-S-CoA",
            "AraCyc: ACETOACETYL-COA",
            "BiGG: aacoa",
            "BrachyCyc: ACETOACETYL-COA",
            "KEGG: C00332",
            "MetaCyc: ACETOACETYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -451.58,
        "deltagerr": 1.88,
        "formula": "C25H36N7O18P3S",
        "id": "cpd00279",
        "inchikey": "OJFDKHTZOUZBOS-CITAKDKDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.0,
        "name": "Acetoacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.35;1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galur",
        "abstract_compound": null,
        "aliases": [
            "Name: D-GALACTURONATE; D-Galactopyranuronate; D-Galacturonate; D-Galacturonic acid; aldehydo-D-galacturonate",
            "AraCyc: D-GALACTURONATE",
            "BiGG: galur",
            "BrachyCyc: D-GALACTURONATE",
            "KEGG: C00333",
            "MetaCyc: CPD-15633; D-GALACTURONATE; D-Galactopyranuronate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.47,
        "deltagerr": 0.38,
        "formula": "C6H9O7",
        "id": "cpd00280",
        "inchikey": "AEMOLEFTQBMNLQ-YMDCURPLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "D-Galacturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.73;1:6:14.92;1:8:3.21;1:11:19.98;1:12:11.31;1:13:13.66",
        "pkb": "1:3:-4.45;1:6:-3.73;1:11:-3.69;1:12:-4.40;1:13:-3.94",
        "smiles": "O=C([O-])[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4abut",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminobutanoate; 4-Aminobutanoic acid; 4-Aminobutylate; 4-Aminobutyrate; 4-Aminobutyric acid; 4-NH2-but; 4-NH3-but; 4-amino-n-butyric acid; 4-aminobutanoate; 4-aminobutyrate; 4-aminobutyric acid; GABA; g-amino-n-butyric acid; gamma-Aminobutyric acid; gamma-amino-N-butyrate; gamma-amino-n-butyric acid; gamma-aminobutyrate",
            "AraCyc: 4-AMINO-BUTYRATE",
            "BiGG: 4abut",
            "BrachyCyc: 4-AMINO-BUTYRATE",
            "KEGG: C00334",
            "MetaCyc: 4-AMINO-BUTYRATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.11,
        "deltagerr": 0.39,
        "formula": "C4H9NO2",
        "id": "cpd00281",
        "inchikey": "BTCSSZJGUNDROE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "GABA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.53",
        "pkb": "1:7:10.22",
        "smiles": "[NH3+]CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhor-S",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4,5-Dihydroorotate; (S)-4,5-dihydroorotate; (S)-4,5-dihydroorotic acid; (S)-4-pyrimidinecarboxylic acid; (S)-Dihydroorotate; (S)-di-H-orotate; (S)-dihydroorotate; (S)-hydroorotic acid; 4,5-dihydro-L-orotate; 4-pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-; Dihydro-L-orotic acid; L-4,5-dihydroorotate; L-Dihydroorotate; L-Dihydroorotic acid; L-dihydroorotate; S-Dihydroorotate; dihydro-L-orotate",
            "AraCyc: DI-H-OROTATE",
            "BiGG: dhor__S",
            "BrachyCyc: DI-H-OROTATE",
            "KEGG: C00337",
            "MetaCyc: DI-H-OROTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.09,
        "deltagerr": 1.21,
        "formula": "C5H5N2O4",
        "id": "cpd00282",
        "inchikey": "UFIVEPVSAGBUSI-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "S-Dihydroorotate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.33;1:7:3.28;1:9:11.71",
        "pkb": "1:11:-8.19",
        "smiles": "O=C1C[C@@H](C(=O)[O-])NC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "grdp",
        "abstract_compound": null,
        "aliases": [
            "Name: GPP; Geranyl diphosphate; Geranyldiphosphate; geranyl diphosphate; geranyl pyrophosphate; geranyl-diphosphate; geranyl-pyrophosphate; omega,E-geranyl diphosphate",
            "AraCyc: GERANYL-PP",
            "BiGG: grdp",
            "BrachyCyc: GERANYL-PP",
            "KEGG: C00341",
            "MetaCyc: GERANYL-PP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -238.11,
        "deltagerr": 1.22,
        "formula": "C10H18O7P2",
        "id": "cpd00283",
        "inchikey": "GVVPGTZRZFNKDS-JXMROGBWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Geranyldiphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.20;1:10:1.77;1:11:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6pgc",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Phospho-D-gluconate; 6-p gluconate; 6-phospho D-gluconate; 6-phospho gluconate; 6-phosphogluconic acid; D-gluconate 6-phosphate",
            "AraCyc: CPD-2961",
            "BiGG: 6pgc",
            "BrachyCyc: CPD-2961",
            "KEGG: C00345",
            "MetaCyc: CPD-2961"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -374.01,
        "deltagerr": 0.29,
        "formula": "C6H10O10P",
        "id": "cpd00284",
        "inchikey": "BIRSGZKFKXLSJQ-SQOUGZDYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "6-Phospho-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.44;1:9:13.37;1:10:14.29;1:11:12.60;1:14:1.49;1:16:6.61;1:17:15.27",
        "pkb": "1:9:-4.25;1:10:-3.72;1:11:-3.65;1:17:-3.54",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethamp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminoethyl phosphate; Ethanolamine phosphate; O-Phosphoethanolamine; O-Phosphorylethanolamine; O-phosphoethanolamine; O-phosphorylethanolamine; Phosphoethanolamine; ethanolamine phosphate; phosphoethanolamine; phosphoryl-ethanolamine",
            "AraCyc: PHOSPHORYL-ETHANOLAMINE",
            "BiGG: ethamp",
            "BrachyCyc: PHOSPHORYL-ETHANOLAMINE",
            "KEGG: C00346",
            "MetaCyc: PHOSPHORYL-ETHANOLAMINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -181.06,
        "deltagerr": 0.52,
        "formula": "C2H7NO4P",
        "id": "cpd00285",
        "inchikey": "SUHOOTKUPISOBE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Phosphoethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.54;1:5:6.57",
        "pkb": "1:8:10.02",
        "smiles": "[NH3+]CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udcpp",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenylphosphate; all-trans-Undecaprenyl phosphate; all-trans-undecaprenyl phosphate",
            "BiGG: udcpp",
            "EcoCyc: UNDECAPRENYL-P",
            "KEGG: C00348",
            "MetaCyc: UNDECAPRENYL-P",
            "RiceCyc: UNDECAPRENYL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 909.45,
        "deltagerr": 6.34,
        "formula": "C55H89O4P",
        "id": "cpd00286",
        "inchikey": "UFPHFKCTOZIAFY-RDQGWRCRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 845.0,
        "name": "Undecaprenylphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:1.79;1:13:6.81",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mop",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-3-oxopropanoate; 3-Oxo-2-methylpropanoate; CPD-12179; Methylmalonate semialdehyde; methylmalonate-semialdehyde",
            "AraCyc: CPD-12179",
            "BiGG: 2mop; mmtsa",
            "BrachyCyc: CPD-12179",
            "KEGG: C00349",
            "MetaCyc: CPD-12179"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.93,
        "deltagerr": 0.32,
        "formula": "C4H5O3",
        "id": "cpd00287",
        "inchikey": "VOKUMXABRRXHAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd23282",
        "mass": 101.0,
        "name": "3-Oxo-2-methylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.49;1:5:3.98",
        "pkb": "1:7:-7.23",
        "smiles": "CC(C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gam6p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-GLUCOSAMINE-6-P; D-Glucosamine 6-phosphate; D-Glucosamine phosphate; D-Glucosamine6-phosphate; d-glucosamine-6-phosphate",
            "AraCyc: D-GLUCOSAMINE-6-P",
            "BiGG: gam6p",
            "BrachyCyc: D-GLUCOSAMINE-6-P",
            "KEGG: C00352",
            "MetaCyc: D-GLUCOSAMINE-6-P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.13,
        "deltagerr": 0.57,
        "formula": "C6H13NO8P",
        "id": "cpd00288",
        "inchikey": "XHMJOUIAFHJHBW-IVMDWMLBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Glucosamine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.24;1:11:12.98;1:14:14.46;1:15:11.73",
        "pkb": "1:9:-6.13;1:11:-3.63;1:14:-3.51;1:15:-4.22;1:16:8.23",
        "smiles": "[NH3+][C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ggdp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate; (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate; (2E,6E,10E)-geranylgeranyl diphosphate; 2-trans,6-trans,10-trans-geranylgeranyl diphosphate; GGPP; Geranylgeranyl diphosphate; Geranylgeranyl pyrophosphate; all-trans-Geranylgeranyl diphosphate; all-trans-Geranylgeranyl pyrophosphate; all-trans-geranyl-geranyl diphosphate; all-trans-geranyl-geranyl-pp; all-trans-geranylgeranyl diphosphate; geranylgeranyl diphosphate; geranylgeranyl-PP; omega,E,E,E-geranylgeranyl diphosphate",
            "AraCyc: GERANYLGERANYL-PP",
            "BiGG: ggdp",
            "BrachyCyc: GERANYLGERANYL-PP",
            "KEGG: C00353",
            "MetaCyc: GERANYLGERANYL-PP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -29.44,
        "deltagerr": 2.33,
        "formula": "C20H34O7P2",
        "id": "cpd00289",
        "inchikey": "OINNEUNVOZHBOX-QIRCYJPOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Geranylgeranyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.20;1:7:1.77;1:8:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fdp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructose 1,6-bisphosphate; D-Fructose1-6-bisphosphate",
            "AlgaGEM: S_D_45_Fructose_32_1_44_6_45_bisphosphate_c; S_D_45_Fructose_32_1_44_6_45_bisphosphate_p",
            "AraGEM: S_D_45_Fructose_32_1_44_6_45_bisphosphate_c; S_D_45_Fructose_32_1_44_6_45_bisphosphate_p",
            "BiGG: fdp",
            "JP_Creinhardtii_NMeth: M_fdp_c; M_fdp_f; M_fdp_h",
            "KEGG: C00354"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -527.0,
        "deltagerr": 0.26,
        "formula": "C6H10O12P2",
        "id": "cpd00290",
        "inchikey": "RNBGYGVWRKECFJ-VRPWFDPXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "D-fructose-1,6-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.17;1:7:12.75;1:10:10.29;1:16:1.49;1:17:6.52;1:19:0.89;1:20:5.92",
        "pkb": "1:4:-4.42;1:6:-3.69;1:7:-4.03;1:10:-4.88",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Dopa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxy-L-phenylalanine; 3,4-dihydroxy-L-phenylalanine; 3-Hydroxy-L-tyrosine; 3-hydroxytyrosine; DOPA; Dihydroxy-L-phenylalanine; L-Dopa; L-beta-(3,4-Dihydroxyphenyl)alanine; L-dihydroxy-phenylalanine; L-dopa; Levodopa; alanine, 3-(3,4-dihydroxyphenyl)-, L-; dihydroxyphenylalanine; levodopa",
            "AraCyc: L-DIHYDROXY-PHENYLALANINE",
            "BiGG: 34dhphe",
            "BrachyCyc: L-DIHYDROXY-PHENYLALANINE",
            "KEGG: C00355",
            "MetaCyc: L-DIHYDROXY-PHENYLALANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.51,
        "deltagerr": 1.02,
        "formula": "C9H11NO4",
        "id": "cpd00291",
        "inchikey": "WTDRDQBEARUVNC-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "L-Dopa",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.69;1:6:12.74;1:13:1.65",
        "pkb": "1:4:-6.30;1:6:-6.29;1:12:9.06",
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hmgcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxy-3-methylglutaryl-CoA; (S)-3-hydroxy-3-methylglutaryl-CoA; 3-Hydroxy-3-methylglutaryl-CoA; 3-hydroxy-3-methyl-glutaryl-CoA; 3-hydroxy-3-methylglutaryl-coenzyme A; Coenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate); HMG-CoA; Hydroxymethylglutaroyl coenzyme A; Hydroxymethylglutaryl-CoA; hydroxymethylglutaryl-CoA",
            "AraCyc: 3-HYDROXY-3-METHYL-GLUTARYL-COA",
            "BiGG: hmgcoa",
            "BrachyCyc: 3-HYDROXY-3-METHYL-GLUTARYL-COA",
            "KEGG: C00356",
            "MetaCyc: 3-HYDROXY-3-METHYL-GLUTARYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -507.78,
        "deltagerr": 1.92,
        "formula": "C27H39N7O20P3S",
        "id": "cpd00292",
        "inchikey": "CABVTRNMFUVUDM-VRHQGPGLSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 907.0,
        "name": "HMG-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.22;1:34:0.92;1:35:5.95;1:49:0.83;1:55:4.12",
        "pkb": "1:41:-1.06;1:43:4.95;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acgam6p",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-6-P; N-ACETYL-D-GLUCOSAMINE-6-P; N-Acetyl-D-glucosamine 6-phosphate; N-acetyl-D-glucosamine-6-P; N-acetyl-D-glucosamine-6-phosphate; N-acetyl-glucosamine-6-P; N-acetyl-glucosamine-6-phosphate; N-acetylglucosamine-6-P",
            "AraCyc: N-ACETYL-D-GLUCOSAMINE-6-P",
            "BiGG: acgam6p",
            "BrachyCyc: N-ACETYL-D-GLUCOSAMINE-6-P",
            "KEGG: C00357",
            "MetaCyc: N-ACETYL-D-GLUCOSAMINE-6-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -277.63,
        "deltagerr": 0.67,
        "formula": "C8H14NO9P",
        "id": "cpd00293",
        "inchikey": "BRGMHAYQAZFZDJ-RTRLPJTCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetyl-D-glucosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.83;1:6:14.48;1:8:11.62;1:10:13.50;1:14:1.22;1:15:6.25",
        "pkb": "1:6:-3.52;1:7:-4.53;1:8:-4.23;1:10:-3.64;1:19:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "damp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyadenosine 5'-monophosphate; 2'-Deoxyadenosine 5'-phosphate; 2'-dAMP; 2'-deoxyadenosine 5''-monophosphate; 2'-deoxyadenosine 5'-phosphate; 2'-deoxyadenosine-5'-monophosphate; 2'-deoxyadenosine-5'-phosphate; Deoxyadenosine monophosphate; Deoxyadenylic acid; dAMP",
            "AraCyc: DAMP",
            "BiGG: damp",
            "EcoCyc: DAMP",
            "KEGG: C00360",
            "MetaCyc: DAMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -91.68,
        "deltagerr": 0.68,
        "formula": "C10H12N5O6P",
        "id": "cpd00294",
        "inchikey": "KHWCHTKSEGGWEX-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "dAMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.54;1:17:13.98;1:20:1.23;1:21:6.28",
        "pkb": "1:6:-7.78;1:7:-4.98;1:9:-1.03;1:14:3.94;1:15:-6.37;1:17:-3.24",
        "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dgdp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyguanosine 5'-diphosphate; 2'-deoxyguanosine-5'-diphosphate; dGDP; deoxyguanosine-diphosphate",
            "AraCyc: DGDP",
            "BiGG: dgdp",
            "BrachyCyc: DGDP",
            "KEGG: C00361",
            "MetaCyc: DGDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -476.46,
        "deltagerr": 2.69,
        "formula": "C10H13N5O10P2",
        "id": "cpd00295",
        "inchikey": "CIKGWCTVFSRMJU-KVQBGUIXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "dGDP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.16;1:18:13.98;1:22:3.21;1:25:1.79;1:26:7.42",
        "pkb": "1:4:-2.68;1:7:0.50;1:14:-5.49;1:18:-3.24",
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dgmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyguanosine 5'-monophosphate; 2'-Deoxyguanosine 5'-phosphate; 2'-dG-5'-MP; 2'-deoxyguanosine 5'-monophosphate; 2'-deoxyguanosine 5'-phosphate; 2'-deoxyguanosine-5'-phosphate; Deoxyguanosine monophosphate; Deoxyguanylic acid; dGMP; deoxyguanosine-phosphate; guanine riboside; vernine",
            "AraCyc: DGMP",
            "BiGG: dgmp",
            "BrachyCyc: DGMP",
            "KEGG: C00362",
            "MetaCyc: DGMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -268.46,
        "deltagerr": 2.68,
        "formula": "C10H12N5O7P",
        "id": "cpd00296",
        "inchikey": "LTFMZDNNPPEQNG-KVQBGUIXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "dGMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.16;1:18:13.98;1:21:1.31;1:22:6.26",
        "pkb": "1:4:-2.68;1:7:0.45;1:10:-4.72;1:14:-5.62;1:18:-3.24",
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtdp",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxythymidine 5'-diphosphate; dTDP; deoxy-TDP; thymidine 5'-(trihydrogen diphosphate) (9CI); thymidine-5'-diphosphate; thymidine-diphosphate",
            "AraCyc: TDP",
            "BiGG: dtdp",
            "BrachyCyc: TDP",
            "KEGG: C00363",
            "MetaCyc: TDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -420.59,
        "deltagerr": 1.12,
        "formula": "C10H14N2O11P2",
        "id": "cpd00297",
        "inchikey": "UJLXYODCHAELLY-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "dTDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.21;1:23:1.77;1:24:7.42",
        "pkb": "1:3:-4.20;1:13:-3.24;1:17:-4.96",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Thymidylic acid; 5'-thymidylic acid; Deoxythymidine 5'-phosphate; Deoxythymidylic acid; Thymidine 5'-phosphate; Thymidine monophosphate; Thymidylate; Thymidylic acid; dTMP; deoxythymidine 5'-phosphate; deoxythymidylate; deoxythymidylic acid; thymidine 5'-monophosphate; thymidine 5'-phosphate; thymidine monophosphate; thymidine-5'-monophosphate; thymidine-5'-phosphate; thymidine-phosphate; thymidylate; thymidylic acid",
            "AraCyc: TMP",
            "BiGG: dtmp",
            "BrachyCyc: TMP",
            "KEGG: C00364",
            "MetaCyc: TMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -211.12,
        "deltagerr": 1.12,
        "formula": "C10H13N2O8P",
        "id": "cpd00298",
        "inchikey": "GYOZYWVXFNDGLU-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "dTMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:19:1.23;1:20:6.26",
        "pkb": "1:3:-4.20;1:13:-3.24;1:17:-4.96",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dump",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyuridine 5'-phosphate; 2'-deoxy-5'-uridylic acid; 2'-deoxyuridine 5'-phosphate; 2'-deoxyuridine 5-monophosphate; 2'-deoxyuridine-5'-phosphate; 2'-deoxyuridine-5-monophosphate; 2'-deoxyuridylic acid; Deoxyuridine 5'-phosphate; Deoxyuridine monophosphate; Deoxyuridylic acid; dUMP; deoxyurdine-phosphate; deoxyuridine-phosphate",
            "AraCyc: DUMP",
            "BiGG: dump",
            "BrachyCyc: DUMP",
            "KEGG: C00365",
            "MetaCyc: DUMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -231.03,
        "deltagerr": 1.06,
        "formula": "C9H11N2O8P",
        "id": "cpd00299",
        "inchikey": "JSRLJPSBLDHEIO-SHYZEUOFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "dUMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.71;1:14:14.01;1:18:1.23;1:19:6.26",
        "pkb": "1:5:-4.27;1:14:-3.24;1:15:-5.40",
        "smiles": "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,8-trihydroxypurine; 2,6,8-trioxypurine; 7,9-dihydro-1H-purine-2,6,8(3H)-trione; 8-hydroxyxanthine; 9H-purine-2,6,8-triol; Urate; Uric acid; Uric_acid; purine-2,6,8-(1H,3H,9H)-trione; trioxopurine; urate; uric acid",
            "AraCyc: URATE",
            "BiGG: urate",
            "BrachyCyc: URATE",
            "KEGG: C00366",
            "MetaCyc: CPD-15332; URATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.07,
        "deltagerr": 1.14,
        "formula": "C5H4N4O3",
        "id": "cpd00300",
        "inchikey": "LEHOTFFKMJEONL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Urate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.97;1:5:12.60;1:6:15.61;1:7:7.25",
        "pkb": "1:8:-6.52",
        "smiles": "O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sterol",
            "KEGG: C00370",
            "iRS1563: M_C00370_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.74,
        "deltagerr": 5.29,
        "formula": "C17H28O",
        "id": "cpd00301",
        "inchikey": "FPXSXMFOYWRHDX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Sterol",
        "notes": [
            "GC"
        ],
        "pka": "1:15:18.31",
        "pkb": "1:15:-1.35",
        "smiles": "OC1CCC2C(CCC3C4CCCC4CCC23)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zeatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol; (E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol; N6-(4-Hydroxyisopentenyl)adenine; Zeatin; cytokinin; t-zeatin; trans-Zeatin; trans-zeatin; zeatin",
            "AraCyc: CPD-4210",
            "BrachyCyc: CPD-4210",
            "CornCyc: CPD-4210",
            "KEGG: C00371",
            "MetaCyc: CPD-4210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 194.52,
        "deltagerr": 1.04,
        "formula": "C10H13N5O",
        "id": "cpd00302",
        "inchikey": "UZKQTCBAMSWPJD-FARCUNLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Zeatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.71;1:10:9.87;1:16:15.16",
        "pkb": "1:4:-8.04;1:5:4.03;1:6:-7.48;1:8:-0.58;1:16:-2.73",
        "smiles": "C/C(=C\\CNc1ncnc2[nH]cnc12)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elastin",
        "abstract_compound": null,
        "aliases": [
            "Name: Elastin",
            "KEGG: C00373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.08,
        "deltagerr": 3.85,
        "formula": "C27H48N6O6",
        "id": "cpd00303",
        "inchikey": "DPUYCSDGMSDKKV-MKBYFEBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Elastin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.38;1:6:12.56;1:9:13.91;1:12:12.04;1:36:15.39",
        "pkb": "1:15:-1.74;1:17:-3.13;1:39:-3.79",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinal",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinal; Retinene; Vitamin A aldehyde; all-trans-Retinal; all-trans-Retinene; all-trans-Vitamin A aldehyde; all-trans-retinal; all-trans-retinene; axerophthal; retinal; retinaldehyde; retinene; vitamin A aldehyde",
            "AraCyc: RETINAL",
            "BiGG: retinal",
            "BrachyCyc: RETINAL",
            "KEGG: C00376",
            "MetaCyc: RETINAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 344.49,
        "deltagerr": 2.76,
        "formula": "C20H28O",
        "id": "cpd00304",
        "inchikey": "NCYCYZXNIZJOKI-OVSJKPMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Retinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thm",
        "abstract_compound": null,
        "aliases": [
            "Name: Aneurin; Antiberiberi factor; THI; Thiamin; Thiamine; Vitamin B1; thiamin; thiamine; vitamin B1",
            "AraCyc: THIAMINE",
            "BiGG: thm",
            "BrachyCyc: THIAMINE",
            "KEGG: C00378",
            "MetaCyc: THIAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 52.18,
        "deltagerr": 2.57,
        "formula": "C12H17N4OS",
        "id": "cpd00305",
        "inchikey": "JZRWCGZRTZMZEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Thiamin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.26;1:16:15.50",
        "pkb": "1:13:-1.15;1:14:-6.03;1:15:5.54;1:16:-2.58",
        "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xylt",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,4S)-pentane-1,2,3,4,5-pentaol; D-Xylitol; D-xylitol; Xylitol; xylitol",
            "AraCyc: XYLITOL",
            "BiGG: xylt",
            "BrachyCyc: XYLITOL",
            "KEGG: C00379",
            "MetaCyc: XYLITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.44,
        "deltagerr": 0.42,
        "formula": "C5H12O5",
        "id": "cpd00306",
        "inchikey": "HEBKCHPVOIAQTA-SCDXWVJYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Xylitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.51;1:7:16.09;1:8:13.74;1:9:12.76;1:10:14.70",
        "pkb": "1:1:-2.97;1:7:-2.97;1:8:-3.52;1:9:-3.63;1:10:-3.52",
        "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "csn",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-2-oxo-1,2-dihydropyrimidine; Cytosine; cytosine",
            "AraCyc: CYTOSINE",
            "BiGG: csn",
            "BrachyCyc: CYTOSINE",
            "KEGG: C00380",
            "MetaCyc: CYTOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.8,
        "deltagerr": 0.9,
        "formula": "C4H5N3O",
        "id": "cpd00307",
        "inchikey": "OPTASPLRGRRNAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "Cytosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.85;1:6:9.98",
        "pkb": "1:1:4.76",
        "smiles": "Nc1cc[nH]c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "maln",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonate; Malonic acid; Propanedioic acid; malonate; malonic acid; malonyl; propanedioic acid",
            "AraCyc: MALONATE",
            "BiGG: malon",
            "CornCyc: MALONATE",
            "KEGG: C00383",
            "MetaCyc: MALONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -144.55,
        "deltagerr": 0.32,
        "formula": "C3H2O4",
        "id": "cpd00308",
        "inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Malonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.43;1:5:5.92",
        "pkb": "",
        "smiles": "O=C([O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xan",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-H-purine-2,6-dione, 3,7-dihydro(9CI); 2,6-dioxopurine; XAN; Xanthine; xanthine",
            "AraCyc: XANTHINE",
            "BiGG: xan",
            "BrachyCyc: XANTHINE",
            "KEGG: C00385",
            "MetaCyc: XANTHINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.52,
        "deltagerr": 0.85,
        "formula": "C5H4N4O2",
        "id": "cpd00309",
        "inchikey": "LRFVTYWOQMYALW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "XAN",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.95;1:5:18.33;1:7:10.81",
        "pkb": "1:6:-0.70",
        "smiles": "O=c1[nH]c(=O)c2[nH]cnc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carnosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carnosine; N-beta-alanyl-L-histidine; Nalpha-(beta-alanyl)-L-histidine; carnosine; ignotine",
            "KEGG: C00386",
            "MetaCyc: CARNOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.17,
        "deltagerr": 1.15,
        "formula": "C9H14N4O3",
        "id": "cpd00310",
        "inchikey": "CQOVPNPJLQNMDC-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Carnosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.78;1:11:13.00;1:16:3.36",
        "pkb": "1:8:6.55;1:10:-2.69;1:14:9.13",
        "smiles": "[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gsn",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanosine; guanosine",
            "AraCyc: GUANOSINE",
            "BiGG: gsn",
            "BrachyCyc: GUANOSINE",
            "KEGG: C00387",
            "MetaCyc: GUANOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.8,
        "deltagerr": 2.75,
        "formula": "C10H13N5O5",
        "id": "cpd00311",
        "inchikey": "NYHBQMYGNKIUIF-UUOKFMHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Guanosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.16;1:17:12.46;1:19:13.89;1:20:14.78",
        "pkb": "1:4:-2.54;1:7:0.55;1:10:-4.74;1:14:-5.63;1:17:-3.85;1:19:-3.67;1:20:-2.98",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hista",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Imidazole-4-ethanamine; 2-(4-Imidazolyl)ethylamine; Histamine; histamine; peremin",
            "AraCyc: HISTAMINE",
            "BiGG: hista",
            "BrachyCyc: HISTAMINE",
            "KEGG: C00388",
            "MetaCyc: HISTAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.15,
        "deltagerr": 0.98,
        "formula": "C5H10N3",
        "id": "cpd00312",
        "inchikey": "NTYJJOPFIAHURM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Histamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.46",
        "pkb": "1:4:6.24;1:8:9.58",
        "smiles": "[NH3+]CCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quc",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',4,5,7-Pentahydroxyflavone; 3,5,7,3',4'-Pentahydroxyflavone; 3,5,7,3',4'-pentahydroflavone; 3,5,7,3',4'-pentahydroxyflavone; Quercetin; quercetin",
            "AraCyc: CPD-520",
            "BiGG: quc",
            "BrachyCyc: CPD-520",
            "KEGG: C00389",
            "MetaCyc: CPD-520"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.08,
        "deltagerr": 2.72,
        "formula": "C15H9O7",
        "id": "cpd00313",
        "inchikey": "REFJWTPEDVJJIY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Quercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.85;1:13:8.63;1:15:6.38;1:21:12.82;1:22:10.29",
        "pkb": "1:5:-5.45;1:8:-8.88;1:10:-6.40;1:13:-3.99;1:15:-7.70;1:21:-6.32;1:22:-6.74",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mnl",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol; D-Mannitol; D-mannitol; D-mitobronitol; MNTL; Mannitol; mannitol; mitobronitol",
            "AraCyc: MANNITOL",
            "BiGG: mnl",
            "BrachyCyc: MANNITOL",
            "KEGG: C00392",
            "MetaCyc: MANNITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.24,
        "deltagerr": 0.35,
        "formula": "C6H14O6",
        "id": "cpd00314",
        "inchikey": "FBPFZTCFMRRESA-KVTDHHQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "D-Mannitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.11;1:8:15.57;1:9:14.19;1:10:13.38;1:11:12.59;1:12:14.94",
        "pkb": "1:1:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.52;1:11:-3.64;1:12:-3.64",
        "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-D-glucose; GDP-alpha-D-glucose; GDP-glucose",
            "AraCyc: GDP-D-GLUCOSE",
            "BrachyCyc: GDP-D-GLUCOSE",
            "ChlamyCyc: GDP-D-GLUCOSE",
            "KEGG: C00394; G11108",
            "MetaCyc: GDP-D-GLUCOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -673.08,
        "deltagerr": 3.7,
        "formula": "C16H23N5O16P2",
        "id": "cpd00315",
        "inchikey": "MVMSCBBUIHUTGJ-LRJDVEEWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "GDP-glucose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.58;1:15:10.15;1:19:13.98;1:23:3.18;1:27:1.73;1:34:12.02;1:37:14.81;1:38:13.22",
        "pkb": "1:14:-3.85;1:19:-3.67;1:34:-3.96;1:37:-3.68;1:38:-3.65",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrimidine; Pyrimidine base",
            "KEGG: C00396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.73,
        "deltagerr": 1.11,
        "formula": "C4H4N2",
        "id": "cpd00316",
        "inchikey": "CZPWVGJYEJSRLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Pyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:1.58;1:5:-3.40",
        "smiles": "c1cncnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tobramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Deoxykanamycin B; Nebramycin factir 6; Tobramycin; tobramycin",
            "KEGG: C00397",
            "MetaCyc: CPD-14154"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 104.36,
        "deltagerr": 2.58,
        "formula": "C18H42N5O9",
        "id": "cpd00317",
        "inchikey": "NLVFBUXFDBBNBW-PBSUHMDJSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Tobramycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.75;1:11:12.54;1:21:13.13",
        "pkb": "1:9:-3.48;1:10:8.78;1:11:-3.78;1:19:9.18;1:20:8.35;1:21:-3.63;1:30:9.66;1:32:7.52",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tryptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-Aminoethyl)indole; 3-(2-aminoethyl)indole; Tryptamine; tryptamine",
            "AraCyc: TRYPTAMINE",
            "BiGG: trypta",
            "BrachyCyc: TRYPTAMINE",
            "KEGG: C00398",
            "MetaCyc: TRYPTAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 173.51,
        "deltagerr": 1.05,
        "formula": "C10H13N2",
        "id": "cpd00318",
        "inchikey": "APJYDQYYACXCRM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Tryptamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.17",
        "pkb": "1:12:9.73",
        "smiles": "[NH3+]CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Menthol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Menthol; (-)-menthol; L-Menthol",
            "AraCyc: --MENTHOL",
            "BrachyCyc: --MENTHOL",
            "KEGG: C00400",
            "MetaCyc: --MENTHOL",
            "PlantCyc: --MENTHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.88,
        "deltagerr": 1.74,
        "formula": "C10H20O",
        "id": "cpd00319",
        "inchikey": "NOOLISFMXDJSKH-KXUCPTDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "L-Menthol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.55",
        "pkb": "1:6:-0.81",
        "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_345",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Aspartate; D-Aspartic acid; D-aspartate; D-aspartic acid",
            "BiGG: asp__D",
            "ChlamyCyc: CPD-302",
            "EcoCyc: CPD-302",
            "KEGG: C00402",
            "MetaCyc: CPD-302"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -107.17,
        "deltagerr": 0.37,
        "formula": "C4H6NO4",
        "id": "cpd00320",
        "inchikey": "CKLJMWTZIZZHCS-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "D-Aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.70;1:8:5.11",
        "pkb": "1:4:9.61",
        "smiles": "[NH3+][C@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferulcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Feruloyl-CoA; feruloyl-CoA; trans-Feruloyl-CoA; trans-feruloyl-CoA",
            "AraCyc: FERULOYL-COA",
            "BiGG: ferulcoa",
            "BrachyCyc: FERULOYL-COA",
            "KEGG: C00406",
            "MetaCyc: FERULOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -422.2,
        "deltagerr": 2.33,
        "formula": "C31H40N7O19P3S",
        "id": "cpd00321",
        "inchikey": "GBXZVJQQDAJGSO-NBXNMEGSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 940.0,
        "name": "Feruloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:60:9.89",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:60:-5.09",
        "smiles": "COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ile-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-methylvaleric acid; L-Isoleucine; L-ile; L-isoleucine; ile; iso-leucine; l-iso-leucine",
            "AraCyc: ILE",
            "BiGG: ile__L",
            "BrachyCyc: ILE",
            "KEGG: C00407",
            "MetaCyc: ILE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.41,
        "deltagerr": 0.71,
        "formula": "C6H13NO2",
        "id": "cpd00322",
        "inchikey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "L-Isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.79",
        "pkb": "1:4:9.59",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lpipecol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Piperidine-2-carboxylic acid; (S)-pipecolate; (S)-pipecolic acid; (S)-piperidine-2-carboxylate; 2-Piperidinecarboxylic acid; L-Pipecolate; L-pipecolate; L-pipecolic acid; Pipecolic acid; Pipecolinic acid; piperidine-2-carboxylate",
            "AraCyc: L-PIPECOLATE",
            "BiGG: Lpipecol",
            "CornCyc: L-PIPECOLATE",
            "KEGG: C00408",
            "MetaCyc: L-PIPECOLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.95,
        "deltagerr": 2.09,
        "formula": "C6H11NO2",
        "id": "cpd00323",
        "inchikey": "HXEACLLIILLPRG-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "L-Pipecolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.06",
        "pkb": "1:3:10.39",
        "smiles": "O=C([O-])[C@@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ch4s",
        "abstract_compound": null,
        "aliases": [
            "Name: MTTL; Methanethiol; Methylmercaptan; mercaptomethane; methanethiol; methyl sulfhydrate; methyl thiol; methyl-mercaptan; methyl-thiol; methylmercaptan; methylsulfanium; methylsulfide anion; thiomethane; thiomethyl alcohol",
            "AraCyc: CPD-7671",
            "BiGG: ch4s",
            "BrachyCyc: CPD-7671",
            "KEGG: C00409",
            "MetaCyc: CPD-7671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.13,
        "deltagerr": 0.84,
        "formula": "CH4S",
        "id": "cpd00324",
        "inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 48.0,
        "name": "MTTL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:10.34",
        "pkb": "",
        "smiles": "CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Progesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Pregnene-3,20-dione; Progesterone; pregn-4-ene-3,20-dione; progesterone",
            "AraCyc: PROGESTERONE",
            "BiGG: prgstrn",
            "CornCyc: PROGESTERONE",
            "KEGG: C00410",
            "MetaCyc: PROGESTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.54,
        "deltagerr": 6.88,
        "formula": "C21H30O2",
        "id": "cpd00325",
        "inchikey": "RJKFOVLPORLFTN-LEKSSAKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Progesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.47;1:22:19.46",
        "pkb": "1:21:-4.82;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinapoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Sinapoyl-CoA; sinapinoyl-CoA; sinapoyl-CoA",
            "AraCyc: SINAPOYL-COA",
            "BrachyCyc: SINAPOYL-COA",
            "CornCyc: SINAPOYL-COA",
            "KEGG: C00411",
            "MetaCyc: SINAPOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -448.18,
        "deltagerr": 2.76,
        "formula": "C32H42N7O20P3S",
        "id": "cpd00326",
        "inchikey": "RBFUWESMWRUGFY-GSNIOFLCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 970.0,
        "name": "Sinapoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:60:9.32",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:60:-5.42",
        "smiles": "COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "stcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Stearoyl-CoA; Stearoyl-CoA (n-C18:0CoA); Stearyl coenzyme A; Stearyl-CoA; Stearyl-CoA (n-C18:0CoA); n-C18:0CoA; stearoyl-CoA; stearyl coenzyme A; stearyl-CoA; strcoa",
            "AraCyc: STEAROYL-COA",
            "BiGG: stcoa",
            "BrachyCyc: STEAROYL-COA",
            "KEGG: C00412",
            "MetaCyc: STEAROYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -103.7,
        "deltagerr": 2.6,
        "formula": "C39H66N7O17P3S",
        "id": "cpd00327",
        "inchikey": "SIARJEKBADXQJG-LFZQUHGESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1030.0,
        "name": "strcoa",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stmyn",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptomycin; streptomycin",
            "BiGG: Stmyn",
            "KEGG: C00413",
            "MetaCyc: STREPTOMYCIN",
            "iSB619: Stmyn"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 56.13,
        "deltagerr": 3.65,
        "formula": "C21H42N7O12",
        "id": "cpd00328",
        "inchikey": "UCSJYZPVAKXKNQ-HZYVHMACSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Streptomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.09",
        "pkb": "1:9:-4.47;1:33:-2.72;1:34:-3.74;1:35:11.60;1:37:10.58;1:39:8.08",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexanone; cyclohexanone",
            "AlgaGEM: S_Cyclohexanone_c",
            "KEGG: C00414",
            "MetaCyc: CYCLOHEXANONE",
            "iRS1563: M_C00414_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.14,
        "deltagerr": 1.72,
        "formula": "C6H10O",
        "id": "cpd00329",
        "inchikey": "JHIVVAPYMSGYDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "Cyclohexanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.35",
        "smiles": "O=C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhf",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydrofolate; 7,8-Dihydrofolic acid; 7,8-Dihydropteroylglutamate; 7,8-dihydrofolate; 7,8-dihydrofolate monoglutamate; 7,8-dihydropteroyl monoglutamate; 7,8-dihydropteroylglutamate; 7-8-Dihydrofolate; DHF; Dihydrofolate; Dihydrofolic acid; FH2; H2PteGlu; H2PteGlu1; dihydrofolate",
            "AraCyc: DIHYDROFOLATE",
            "BiGG: dhf",
            "BrachyCyc: DIHYDROFOLATE",
            "KEGG: C00415",
            "MetaCyc: DIHYDROFOLATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -109.12,
        "deltagerr": 3.01,
        "formula": "C19H19N7O6",
        "id": "cpd00330",
        "inchikey": "OZRNSSUDZOLUSN-LBPRGKRZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "Dihydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.63;1:12:17.53;1:14:17.93;1:28:3.37;1:31:4.17",
        "pkb": "1:4:-4.93;1:5:-0.12;1:12:-1.58;1:14:2.09",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acon-C",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-prop-1-ene-1,2,3-tricarboxylate; cis-Aconitate; cis-Aconitic acid; cis-aconitate; cis-aconitic acid",
            "AraCyc: CIS-ACONITATE",
            "BiGG: acon_C",
            "BrachyCyc: CIS-ACONITATE",
            "KEGG: C00417",
            "MetaCyc: CIS-ACONITATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -191.51,
        "deltagerr": 0.37,
        "formula": "C6H3O6",
        "id": "cpd00331",
        "inchikey": "GTZCVFVGUGFEME-IWQZZHSRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "cis-Aconitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.92;1:9:3.70;1:11:5.35",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mev-R",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Mevalonate; (R)-mevalonate; 3,5-Dihydroxy-3-methylvaleric acid; Mevalonic acid; mevalonate; mevalonic acid",
            "AraCyc: MEVALONATE",
            "BiGG: mev__R",
            "BrachyCyc: MEVALONATE",
            "KEGG: C00418",
            "MetaCyc: MEVALONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.22,
        "deltagerr": 0.3,
        "formula": "C6H11O4",
        "id": "cpd00332",
        "inchikey": "KJTLQQUUPVSXIM-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Mevalonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.04;1:7:14.95;1:9:4.38",
        "pkb": "1:5:-2.41;1:7:-2.92",
        "smiles": "C[C@@](O)(CCO)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cinnm",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-Cinnamate; (E)-cinnamate; 3-phenyl-2-propenoic acid; Benzeneacrylic acid; Cinnamic acid; beta-phenylacrylic acid; cinnamate; cinnamic acid; trans-Cinnamate; trans-Cinnamic acid; trans-cinnamate; trans-cinnamic acid",
            "AraCyc: CPD-674",
            "BiGG: cinnm",
            "BrachyCyc: CPD-674",
            "KEGG: C00423; C10438",
            "MetaCyc: CPD-674"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 37.68,
        "deltagerr": 0.77,
        "formula": "C9H7O2",
        "id": "cpd00333",
        "inchikey": "WBYWAXJHAXSJNI-VOTSOKGWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "(E)-Cinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.32",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lald-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Lactaldehyde; (S)-lactaldehyde; L-2-Hydroxypropionaldehyde; L-Lactaldehyde; L-lactaldehyde; lactald; lactaldehyde",
            "AraCyc: LACTALD",
            "BiGG: lald__L",
            "CornCyc: LACTALD",
            "KEGG: C00424",
            "MetaCyc: LACTALD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.3,
        "deltagerr": 0.33,
        "formula": "C3H6O2",
        "id": "cpd00334",
        "inchikey": "BSABBBMNWQWLLU-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "L-Lactaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.01",
        "pkb": "1:4:-3.23;1:5:-7.58",
        "smiles": "C[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroascorbate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydroascorbate; Dehydroascorbic acid; L-Dehydroascorbate; L-Dehydroascorbic acid; L-dehydro-ascorbate; dehydroascorbate",
            "AraCyc: L-DEHYDRO-ASCORBATE",
            "BiGG: dhdascb",
            "BrachyCyc: L-DEHYDRO-ASCORBATE",
            "KEGG: C05422",
            "MetaCyc: L-DEHYDRO-ASCORBATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -197.74,
        "deltagerr": 1.11,
        "formula": "C6H6O6",
        "id": "cpd00335",
        "inchikey": "SBJKKFFYIZUCET-SZSCBOSDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Dehydroascorbate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:7.80;1:11:12.95;1:12:15.82",
        "pkb": "1:7:-8.01;1:11:-3.58;1:12:-2.98",
        "smiles": "O=C1OC([C@@H](O)CO)C(=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin H2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z, 13E)-(15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13- dienoate; (5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate; (5Z,13E,15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate; (5Z,9alpha,11alpha,13E,15S)-9,11-Epidioxy-15-hydroxy-prosta-5,13-dienoate; (5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxy-prosta-5,13-dienoate; PGH2; Prostaglandin H2; prostaglandin-H2",
            "AraCyc: PROSTAGLANDIN-H2",
            "BiGG: prostgh2",
            "BrachyCyc: PROSTAGLANDIN-H2",
            "KEGG: C00427",
            "MetaCyc: PROSTAGLANDIN-H2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31O5",
        "id": "cpd00336",
        "inchikey": "YIBNHAJFJUQSRA-YNNPMVKQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Prostaglandin H2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:17.68;1:23:4.36",
        "pkb": "1:8:-4.83;1:10:-7.04;1:16:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56dura",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4(1H,3H)-Pyrimidinedione, dihydro-; 2,4-Dioxotetrahydropyrimidine; 5,6-Dihydro-2,4-dihydroxypyrimidine; 5,6-Dihydrouracil; 5,6-dihydrouracil; DI-H-uracil; Dihydro-2,4(1H,3H)-pyrimidinedione; Dihydrouracil; Dihydrouracile; Hydrouracil; dihydrouracil",
            "AraCyc: DI-H-URACIL",
            "BiGG: 56dura",
            "BrachyCyc: DI-H-URACIL",
            "KEGG: C00429",
            "MetaCyc: DI-H-URACIL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.42,
        "deltagerr": 0.79,
        "formula": "C4H6N2O2",
        "id": "cpd00337",
        "inchikey": "OIVLITBTBDPEFK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Hydrouracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.73;1:6:18.61",
        "pkb": "1:7:-7.63",
        "smiles": "O=C1CCNC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5aop",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-4-oxopentanoate; 5-Amino-4-oxovaleric acid; 5-Aminolevulinate; 5-amino-4-oxo-pentanoate; 5-amino-4-oxo-pentanoic acid; 5-amino-4-oxopentanoate; 5-amino-4-oxopentanoic acid; 5-amino-levulinate; 5-amino-levulinic acid; 5-aminolevulinate; 5-aminolevulinic acid; ALA; Pentanoic acid, 5-amino-4-oxo-; delta-aminolevulinate; delta-aminolevulinic acid; gamma-aminolevulinic acid",
            "AraCyc: 5-AMINO-LEVULINATE",
            "BiGG: 5aop",
            "BrachyCyc: 5-AMINO-LEVULINATE",
            "KEGG: C00430",
            "MetaCyc: 5-AMINO-LEVULINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.6,
        "deltagerr": 0.35,
        "formula": "C5H9NO3",
        "id": "cpd00338",
        "inchikey": "ZGXJTSGNIOSYLO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "5-Aminolevulinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.17;1:8:4.05",
        "pkb": "1:4:-7.91;1:6:7.84",
        "smiles": "[NH3+]CC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5aptn",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Aminopentanoate; 5-Aminopentanoic acid; 5-Aminovaleric acid; 5-aminopentanoate; 5-aminopentanoic acid; 5-aminovalerate; 5-aminovaleric acid; d-amino-N-valeric acid; d-amino-valeric acid; delta-amino-N-valerate; delta-aminovalerate",
            "BiGG: 5aptn",
            "EcoCyc: 5-AMINOPENTANOATE",
            "KEGG: C00431",
            "MetaCyc: 5-AMINOPENTANOATE",
            "RiceCyc: 5-AMINOPENTANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.72,
        "deltagerr": 0.41,
        "formula": "C5H11NO2",
        "id": "cpd00339",
        "inchikey": "JJMDCOVWQOJGCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "5-Aminopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.65",
        "pkb": "1:8:10.21",
        "smiles": "[NH3+]CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25dop",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dioxopentanoate; 2,5-dioxopentanoate; 2-Oxoglutarate semialdehyde; 2-ketoglutarate semialdehyde; 2-oxoglutarate semialdehyde; alpha-ketoglutarate semialdehyde",
            "BiGG: 25dop",
            "KEGG: C00433",
            "MetaCyc: CPD-654",
            "iAbaylyiv4: CPD-654",
            "iRS1563: M_C00433_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.53,
        "deltagerr": 0.36,
        "formula": "C5H5O4",
        "id": "cpd00340",
        "inchikey": "VHKNBDIQDAXGBL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "2,5-Dioxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.88;1:7:16.63",
        "pkb": "1:4:-9.68;1:9:-6.95",
        "smiles": "O=CCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbmps",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbamoylputrescine; N-carbamoylputrescine",
            "AraCyc: CPD-597",
            "BiGG: Ncbmpts",
            "BrachyCyc: CPD-597",
            "KEGG: C00436",
            "MetaCyc: CPD-597"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 101.98,
        "deltagerr": 0.94,
        "formula": "C5H14N3O",
        "id": "cpd00341",
        "inchikey": "YANFYYGANIYHGI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "N-Carbamoylputrescine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.85",
        "pkb": "1:1:9.90;1:9:-1.73",
        "smiles": "NC(=O)NCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acorn",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylornithine; N-acetyl-L-ornithine; N-acetylornithine; N-alpha-acetylornithine; N2-Acetyl-L-ornithine; N2-acetyl-L-ornithine; N2-acetyl-ornithine; acetylornithine",
            "AraCyc: N-ALPHA-ACETYLORNITHINE",
            "BiGG: acorn",
            "BrachyCyc: N-ALPHA-ACETYLORNITHINE",
            "KEGG: C00437",
            "MetaCyc: N-ALPHA-ACETYLORNITHINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.24,
        "deltagerr": 0.94,
        "formula": "C7H14N2O3",
        "id": "cpd00342",
        "inchikey": "JRLGPAXAGHMNOL-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "N-Acetylornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.84;1:7:3.82",
        "pkb": "1:9:-1.80;1:12:9.90",
        "smiles": "CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbasp",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbamoyl-L-aspartate; N-carbamoyl-L-aspartate; carbamoyl-aspartate; carbamyl-L-aspartate; carbamyl-aspartate; carbamyul-L-aspartate; carbamyul-aspartate",
            "AraCyc: CARBAMYUL-L-ASPARTATE",
            "BiGG: cbasp",
            "BrachyCyc: CARBAMYUL-L-ASPARTATE",
            "KEGG: C00438",
            "MetaCyc: CARBAMYUL-L-ASPARTATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -136.69,
        "deltagerr": 1.11,
        "formula": "C5H6N2O5",
        "id": "cpd00343",
        "inchikey": "HLKXYZVTANABHZ-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "N-Carbamoyl-L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.33;1:6:5.25;1:8:14.73",
        "pkb": "1:11:-2.59",
        "smiles": "NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "forglu",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formimidoyl-L-glutamate; N-Formimino-L-glutamate; N-formimidoyl-L-glutamate; N-formimino-L-glutamate; N-formimino-glutamate; alpha-formamidinoglutarate; formimino-glu; formiminoglutamate",
            "BiGG: forglu",
            "KEGG: C00439",
            "MetaCyc: N-FORMIMINO-L-GLUTAMATE",
            "iAG612: cbs_128",
            "iJN746: forglu"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -157.18,
        "deltagerr": 1.48,
        "formula": "C6H9N2O4",
        "id": "cpd00344",
        "inchikey": "NRXIKWMTVXPVEF-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "N-Formimino-L-glutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.48;1:7:3.92",
        "pkb": "1:10:-9.73;1:12:10.88",
        "smiles": "[NH2+]=CN[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5mthf",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyltetrahydrofolate; 5-methyl-5,6,7,8-tetrahydrofolate; 5-methyl-5,6,7,8-tetrahydrofolate mono-L-glutamate; 5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamate; 5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid; 5-methyl-THF; 5-methyl-THF mono-L-glutamate; 5-methyl-tetrahydrofolate; 5-methyltetrahydrofolate mono-L-glutamate; 5-methyltetrahydropteroyl mono-L-glutamate; N5-methyl--H4PteGlu1; N5-methyl-THF; N5-methyl-THF mono-L-glutamate; N5-methyltetrahydropteroyl mono-L-glutamate; N5-methyltetrahydropteroylmonoglutamate; methyl-H4F; methyl-H4F mono-L-glutamate; methyl-THF; methyl-THF mono-L-glutamate; methyl-tetrahydrofolate; methyl-tetrahydrofolate mono-L-glutamate; n5-methyltetrahydrofolate; n5-methyltetrahydrofolate mono-L-glutamate",
            "AraCyc: 5-METHYL-THF",
            "BiGG: 5mthf",
            "BrachyCyc: 5-METHYL-THF",
            "KEGG: C00440",
            "MetaCyc: 5-METHYL-THF; CPD0-2045"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -101.7,
        "deltagerr": 2.85,
        "formula": "C20H23N7O6",
        "id": "cpd00345",
        "inchikey": "ZNOVTXRBGFNYRX-STQMWFEESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "5-Methyltetrahydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.81;1:12:17.62;1:14:20.00;1:22:15.90;1:28:4.21;1:32:3.48",
        "pkb": "1:3:0.73;1:12:-3.22;1:14:2.82",
        "smiles": "CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aspsa",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspartate beta-semialdehyde; L-Aspartate 4-semialdehyde; L-Aspartate4-semialdehyde; L-Aspartic 4-semialdehyde; L-aspartate 4-semialdehyde; L-aspartate beta-semialdehyde; L-aspartate-4-semialdehyde; L-aspartate-semialdehyde; L-aspartic 4-semialdehyde",
            "AraCyc: L-ASPARTATE-SEMIALDEHYDE",
            "BiGG: aspsa",
            "BrachyCyc: L-ASPARTATE-SEMIALDEHYDE",
            "KEGG: C00441",
            "MetaCyc: L-ASPARTATE-SEMIALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.01,
        "deltagerr": 0.9,
        "formula": "C4H7NO3",
        "id": "cpd00346",
        "inchikey": "HOSWPDPVFBCLSY-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "L-Aspartate4-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.95;1:4:17.22",
        "pkb": "1:6:-7.48;1:8:8.98",
        "smiles": "[NH3+][C@@H](CC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methf",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-Methenyltetrahydrofolate; 5,10-methenyl-H4PteGlu1; 5,10-methenyl-THF; 5,10-methenyl-THF mono-L-glutamate; 5,10-methenyltetrahydrofolate; 5,10-methenyltetrahydrofolate mono-L-glutamate; 5-10-Methenyltetrahydrofolate; CH-THF; CH-THF mono-L-glutamate; N5-N10-CH-THF mono-L-glutamate; N5-N10-methenyltetrahydrofolate mono-L-glutamate; anhydroleucovorin; anhydroleucovorin mono-L-glutamate; methenyl-H4F; methenyl-H4F mono-L-glutamate; methenyl-THF; methenyl-THF mono-L-glutamate; methenyl-tetrahydrofolate; methenyl-tetrahydrofolate mono-L-glutamate; n5-n10-CH-THF; n5-n10-methenyltetrahydrofolate",
            "AraCyc: 5-10-METHENYL-THF",
            "BiGG: methf",
            "BrachyCyc: 5-10-METHENYL-THF",
            "KEGG: C00445",
            "MetaCyc: 5-10-METHENYL-THF"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.0,
        "deltagerr": 3.12,
        "formula": "C20H20N7O6",
        "id": "cpd00347",
        "inchikey": "MEANFMOQMXYMCT-OLZOCXBDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "5-10-Methenyltetrahydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:7.22;1:10:18.03;1:14:16.95;1:23:15.56;1:29:3.21;1:32:4.05",
        "pkb": "1:14:-1.68;1:24:-0.92",
        "smiles": "Nc1nc2c(c(=O)[nH]1)[N+]1=CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gal1p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-galactose-1-phosphate; alpha-D-Gal-1-P; alpha-D-Galactopyranose 1-phosphate; alpha-D-Galactose 1-phosphate; alpha-D-Galactose1-phosphate; alpha-D-galactopyranose 1-phosphate; alpha-D-galactopyranose, 1-(dihydrogen phosphate); alpha-D-galactose 1-phosphate; alpha-D-galactose-1-phosphate; galactose-1-P",
            "AraCyc: GALACTOSE-1P",
            "BiGG: gal1p",
            "BrachyCyc: GALACTOSE-1P",
            "KEGG: C00446",
            "MetaCyc: GALACTOSE-1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.23,
        "deltagerr": 0.31,
        "formula": "C6H11O9P",
        "id": "cpd00348",
        "inchikey": "HXXFSFRBOHSIMQ-FPRJBGLDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Galactose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.22;1:11:14.42;1:12:1.16;1:13:6.22;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "s17bp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Sedoheptulose 1,7-bisphosphate; D-altro-Heptulose 1,7-biphosphate; D-sedoheptulose 1,7-bisphosphate; D-sedoheptulose-1,7-P2; D-sedoheptulose-1,7-bisphosphate; D-sedoheptulose-1,7-diphosphate; SBP; Sedoheptulose 1,7-bisphosphate; sedoheptulose 1,7-bisphosphate",
            "AraCyc: D-SEDOHEPTULOSE-1-7-P2",
            "BiGG: s17bp",
            "BrachyCyc: D-SEDOHEPTULOSE-1-7-P2",
            "KEGG: C00447",
            "MetaCyc: D-SEDOHEPTULOSE-1-7-P2"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -543.16,
        "deltagerr": 0.49,
        "formula": "C7H12O13P2",
        "id": "cpd00349",
        "inchikey": "OKHXOUGRECCASI-SHUUEZRQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Sedoheptulose 1,7-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.08;1:11:15.15;1:12:13.02;1:13:12.12;1:16:1.01;1:18:1.66;1:20:6.04;1:22:6.69",
        "pkb": "1:10:-3.65;1:11:-3.54;1:12:-3.69;1:13:-3.99",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "frdp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E)-Farnesyl diphosphate; (2E,6E)-farnesyl diphosphate; (E,E)-farnesyl diphosphate; 2-trans,6-trans-Farnesyl diphosphate; 2-trans,6-trans-farnesyl diphosphate; C15-PP; FPP; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyldiphosphate; all-trans-farnesyl diphosphate; farnesyl diphosphate; farnesyl pyrophosphate; farnesyl-PP; omega,E,E-farnesyl diphosphate; trans, trans-farnesyl diphosphate; trans,trans-Farnesyl diphosphate",
            "AraCyc: FARNESYL-PP",
            "BiGG: frdp",
            "BrachyCyc: FARNESYL-PP",
            "KEGG: C00448",
            "MetaCyc: FARNESYL-PP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -133.77,
        "deltagerr": 1.77,
        "formula": "C15H26O7P2",
        "id": "cpd00350",
        "inchikey": "VWFJDQUYCIWHTN-YFVJMOTDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Farnesyldiphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.20;1:13:1.77;1:14:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "saccrp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Saccharopine; L-saccharopine; N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid; N6-(L-1,3-Dicarboxypropyl)-L-lysine; N6-(L-1,3-dicarboxypropyl)-L-lysine; Saccharopine; epsilon-N-(L-glutar-2-yl)-L-lysine; saccharopine",
            "AraCyc: SACCHAROPINE",
            "BiGG: saccrp__L",
            "BrachyCyc: SACCHAROPINE",
            "KEGG: C00449",
            "MetaCyc: SACCHAROPINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.93,
        "deltagerr": 0.93,
        "formula": "C11H19N2O6",
        "id": "cpd00351",
        "inchikey": "ZDGJAHTZVHVLOT-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Saccharopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.44;1:7:4.47;1:17:2.38",
        "pkb": "1:10:10.89;1:18:9.51",
        "smiles": "[NH3+][C@@H](CCCC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thp2c",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate; (S)-2,3,4,5-tetrahydropiperidine-2-carboxylate; 1,6-didehydropiperidine-2-carboxylate; 1-piperideine 6-carboxylate; 1-piperideine-6-carboxylate; 2,3,4,5-Tetrahydropyridine-2-carboxylate; 2,3,4,5-tetrahydropyridine-2-carboxylate; delta1-Piperideine-6-L-carboxylate; delta1-piperideine-6-carboxylate; delta6-piperideine-2-carboxylate",
            "AraCyc: CPD-7682",
            "BiGG: thp2c",
            "BrachyCyc: CPD-7682",
            "KEGG: C00450",
            "MetaCyc: CPD-7682"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 27.58,
        "deltagerr": 1.25,
        "formula": "C6H8NO2",
        "id": "cpd00352",
        "inchikey": "CSDPVAKVEWETFG-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "delta1-Piperideine-6-L-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.00",
        "pkb": "1:3:6.22",
        "smiles": "O=C([O-])[C@@H]1CCCC=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-threo-Isocitric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R, 2S)-1-hydroxypropane-1,2,3-tricarboxylate; (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate; D-isocitrate; D-threo-Isocitric acid; D-threo-isocitrate; D-threo-isocitric acid; I-CIT; isocitrate; isocitric acid; threo-Ds-isocitrate",
            "AraCyc: THREO-DS-ISO-CITRATE",
            "BiGG: icit",
            "BrachyCyc: THREO-DS-ISO-CITRATE",
            "KEGG: C00451",
            "MetaCyc: THREO-DS-ISO-CITRATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -228.91,
        "deltagerr": 0.49,
        "formula": "C6H5O7",
        "id": "cpd00353",
        "inchikey": "ODBLHEXUDAPZAU-ZAFYKAAXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "D-threo-Isocitric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.41;1:7:3.07;1:10:14.06;1:13:4.68",
        "pkb": "1:10:-4.02",
        "smiles": "O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NDP",
        "abstract_compound": null,
        "aliases": [
            "Name: NDP; Nucleoside 5'-diphosphate; Nucleoside diphosphate; Purine-ribonucleosides-5-PP",
            "AlgaGEM: S_NDP_c",
            "AraGEM: S_NDP_c",
            "KEGG: C00454",
            "Maize_C4GEM: S_NDP_c",
            "MetaCyc: Purine-ribonucleosides-5-PP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O10P2R",
        "id": "cpd00354",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "NDP",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.21;1:9:12.78;1:12:3.21;1:15:1.77;1:16:7.42",
        "pkb": "1:4:-4.15;1:6:-3.63;1:9:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nmn",
        "abstract_compound": null,
        "aliases": [
            "Name: NMN; Nicotinamide D-ribonucleotide; Nicotinamide mononucleotide; Nicotinamide nucleotide; Nicotinamide ribonucleotide; beta-Nicotinamide D-ribonucleotide; beta-Nicotinamide mononucleotide; beta-Nicotinamide ribonucleotide; beta-nicotinamide D-ribonucleotide; beta-nicotinamide mononucleotide; beta-nicotinamide nucleotide; beta-nicotinamide ribonucleotide",
            "AraCyc: NICOTINAMIDE_NUCLEOTIDE",
            "BiGG: nmn",
            "BrachyCyc: NICOTINAMIDE_NUCLEOTIDE",
            "KEGG: C00455",
            "MetaCyc: NICOTINAMIDE_NUCLEOTIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -201.94,
        "deltagerr": 1.7,
        "formula": "C11H14N2O8P",
        "id": "cpd00355",
        "inchikey": "DAYLJWODMCOQEW-TURQNECASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Nicotinamide ribonucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.93;1:9:11.99;1:13:13.73;1:17:11.39;1:20:1.21;1:22:6.24",
        "pkb": "1:9:-4.22;1:13:-3.73;1:18:-1.63",
        "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dctp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxycytidine 5'-triphosphate; 2'-deoxycytidine-5'-(tetrahydrogen triphosphate); 2'-deoxycytidine-5'-triphosphate; Deoxycytidine 5'-triphosphate; Deoxycytidine triphosphate; dCTP; deoxy-CTP; deoxycytidine-triphosphate",
            "AraCyc: DCTP",
            "BiGG: dctp",
            "BrachyCyc: DCTP",
            "KEGG: C00458",
            "MetaCyc: DCTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -585.76,
        "deltagerr": 1.22,
        "formula": "C9H13N3O13P3",
        "id": "cpd00356",
        "inchikey": "RGWHQCVHVJXOKC-SHYZEUOFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "dCTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.99;1:15:19.22;1:19:3.24;1:23:0.89;1:26:7.42;1:27:2.49",
        "pkb": "1:5:-4.78;1:7:4.44;1:14:-3.24",
        "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dttp",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxythymidine 5'-triphosphate; Deoxythymidine triphosphate; TTP; dTTP; thymidine 5'-(tetrahydrogen triphosphate); thymidine 5'-triphosphate; thymidine triphosphate",
            "AraCyc: TTP",
            "BiGG: dttp",
            "BrachyCyc: TTP",
            "KEGG: C00459",
            "MetaCyc: TTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -628.81,
        "deltagerr": 1.28,
        "formula": "C10H14N2O14P3",
        "id": "cpd00357",
        "inchikey": "NHVNXKFIZYSCEB-XLPZGREQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "TTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.30;1:24:0.90;1:27:2.53;1:28:7.42",
        "pkb": "1:3:-4.20;1:13:-3.24;1:17:-4.96",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dutp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyuridine 5'-triphosphate; 2'-deoxyuridine-5'-triphosphate; dUTP; deoxy-UTP; deoxyuridine-triphosphate",
            "AraCyc: DUTP",
            "BiGG: dutp",
            "BrachyCyc: DUTP",
            "KEGG: C00460",
            "MetaCyc: DUTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -648.41,
        "deltagerr": 1.25,
        "formula": "C9H12N2O14P3",
        "id": "cpd00358",
        "inchikey": "AHCYMLUZIRLXAA-SHYZEUOFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "dUTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.71;1:14:14.01;1:19:3.30;1:23:0.90;1:26:2.53;1:27:7.42",
        "pkb": "1:5:-4.27;1:14:-3.24;1:15:-5.40",
        "smiles": "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Benzopyrrole; Indole; indol; indole",
            "AraCyc: INDOLE",
            "BiGG: indole",
            "BrachyCyc: INDOLE",
            "KEGG: C00463",
            "MetaCyc: INDOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.01,
        "deltagerr": 0.53,
        "formula": "C8H7N",
        "id": "cpd00359",
        "inchikey": "SIKJAQJRHWYJAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "indol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.44",
        "pkb": "",
        "smiles": "c1ccc2[nH]ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "purine",
        "abstract_compound": null,
        "aliases": [
            "Name: Purine; Purine base; purine",
            "AraCyc: PURINE",
            "BiGG: purine",
            "BrachyCyc: PURINE",
            "KEGG: C15587",
            "MetaCyc: PURINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.73,
        "deltagerr": 0.92,
        "formula": "C5H4N4",
        "id": "cpd00360",
        "inchikey": "KDCGOANMDULRCW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Purine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:9.31",
        "pkb": "1:5:2.76;1:6:-8.27;1:8:0.97",
        "smiles": "c1ncc2[nH]cnc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "actn-R",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-acetoin; (S)-2-Acetoin; (S)-2-acetoin; (S)-Acetoin; (S)-acetoin; (S)-acetylmethylcarbinol; 2-Acetoin; 3-Hydroxy-2-butanone; 3-Hydroxybutan-2-one; ACETOIN; ACTN; Acetoin; Dimethylketol; L-(+)-acetoin",
            "CornCyc: ACETOIN",
            "EcoCyc: ACETOIN",
            "KEGG: C00466; C01769",
            "MaizeCyc: CPD-255",
            "MetaCyc: ACETOIN; CPD-255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.98,
        "deltagerr": 0.3,
        "formula": "C4H8O2",
        "id": "cpd00361",
        "inchikey": "ROWKJAVDOGWPAT-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "ACTN",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.72;1:5:18.73",
        "pkb": "1:4:-3.36;1:6:-7.87",
        "smiles": "CC(=O)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-1,3,5(10)-estratrien-17-one; 3-hydroxyl-1,3,5(10)-estratien-17-one; Estrone; estrol; estrone; estrovarin; follicular hormone; folliculin; hydroxyestrones; progynon",
            "AraCyc: ESTRONE",
            "BiGG: estrone",
            "BrachyCyc: ESTRONE",
            "KEGG: C00468",
            "MetaCyc: ESTRONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.98,
        "deltagerr": 4.32,
        "formula": "C18H22O2",
        "id": "cpd00362",
        "inchikey": "DNXHEGUUPJUMQT-CBZIJGRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Estrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.33",
        "pkb": "1:14:-7.48;1:20:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "etoh",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrated ethanol; ETOH; EtOH; Ethanol; Ethyl alcohol; Methylcarbinol; absolute alcohol; alcohol; eth; ethanol; ethyl alcohol; grain alcohol",
            "AraCyc: ETOH",
            "BiGG: etoh",
            "BrachyCyc: ETOH",
            "KEGG: C00469",
            "MetaCyc: ETOH"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.62,
        "deltagerr": 0.34,
        "formula": "C2H6O",
        "id": "cpd00363",
        "inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Ethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.47",
        "pkb": "1:3:-2.16",
        "smiles": "CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Benzoquinone; 1,4-benzoquinone; 2,5-Cyclohexadiene-1,4-dione; 2,5-cyclohexadiene-1,4-dione; Chinone; Quinone; chinone; p-Benzoquinone; p-benzoquinone; quinone",
            "AlgaGEM: S_p_45_Benzoquinone_c",
            "AraGEM: S_p_45_Benzoquinone_c",
            "EcoCyc: P-BENZOQUINONE",
            "KEGG: C00472",
            "MetaCyc: P-BENZOQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.56,
        "deltagerr": 1.62,
        "formula": "C6H4O2",
        "id": "cpd00364",
        "inchikey": "AZQWKYJCGOJGHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Chinone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-7.67",
        "smiles": "O=C1C=CC(=O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinol; Retinol-(cellular-retinol-binding-protein); Vitamin A; Vitamin A1; all-trans-Retinol; all-trans-retinol; retinol; trans-retinol; vitamin A; vitamin A1",
            "AraCyc: CPD-13524",
            "BiGG: retinol",
            "CornCyc: CPD-13524",
            "KEGG: C00473; C17276",
            "MetaCyc: CPD-13524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 357.16,
        "deltagerr": 2.76,
        "formula": "C20H30O",
        "id": "cpd00365",
        "inchikey": "FPIPGXGPPPQFEQ-OVSJKPMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Retinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:16.44",
        "pkb": "1:20:-2.17",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3s,4S)-pentane-1,2,3,4,5-pentol; Adonitol; D-Ribitol; D-adonitol; D-ribitol; Ribitol; adonitol; meso-ribitol; ribitol",
            "BiGG: rbt",
            "BrachyCyc: RIBITOL",
            "ChlamyCyc: RIBITOL",
            "KEGG: C00474",
            "MetaCyc: RIBITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.21,
        "deltagerr": 0.32,
        "formula": "C5H12O5",
        "id": "cpd00366",
        "inchikey": "HEBKCHPVOIAQTA-ZXFHETKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Ribitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.51;1:7:16.09;1:8:12.76;1:9:13.74;1:10:14.70",
        "pkb": "1:1:-2.97;1:7:-2.97;1:8:-3.63;1:9:-3.52;1:10:-3.52",
        "smiles": "OC[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytidine; cytidine",
            "AraCyc: CYTIDINE",
            "BiGG: cytd",
            "BrachyCyc: CYTIDINE",
            "KEGG: C00475",
            "MetaCyc: CYTIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.57,
        "deltagerr": 0.95,
        "formula": "C9H13N3O5",
        "id": "cpd00367",
        "inchikey": "UHDGCWIWMRVCDJ-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Cytidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.55;1:14:13.93;1:16:14.79;1:17:19.22",
        "pkb": "1:3:-4.81;1:9:-3.79;1:10:4.19;1:14:-3.66;1:16:-2.98",
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Lyxose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Lyxose; D-lyxose",
            "BrachyCyc: LYXOSE",
            "KEGG: C00476",
            "MetaCyc: LYXOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.58,
        "deltagerr": 0.24,
        "formula": "C5H10O5",
        "id": "cpd00368",
        "inchikey": "PYMYPHUHKUWMLA-UOWFLXDJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "D-Lyxose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "O=C[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ecdysone; ecdysone; molting hormone",
            "KEGG: C00477",
            "MetaCyc: ECDYSONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.59,
        "deltagerr": 9.47,
        "formula": "C27H44O6",
        "id": "cpd00369",
        "inchikey": "UPEZCKBFRMILAV-JMZLNJERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Ecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.25;1:7:13.51;1:25:14.77;1:27:15.25;1:28:14.07;1:33:15.74",
        "pkb": "1:7:-3.33;1:18:-6.03;1:25:-3.15;1:27:-2.82;1:28:-3.16;1:33:-2.63",
        "smiles": "C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_422",
        "abstract_compound": null,
        "aliases": [
            "Name: Lichenan; Lichenin",
            "KEGG: C00478; G00383",
            "iAG612: cbs_422"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -76.86,
        "deltagerr": 0.5,
        "formula": "C6H9O5",
        "id": "cpd00370",
        "inchikey": "CXKKSSKKIOZUNR-ZLUOBGJFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Lichenan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.11;1:9:14.39;1:10:6.23;1:11:15.01",
        "pkb": "1:3:-4.86;1:6:-3.68;1:9:-3.76;1:10:-6.64;1:11:-2.99",
        "smiles": "[O-]C1=CO[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propanal; Propanal; Propionaldehyde; propanal; propionaldehyde",
            "AraCyc: CPD-665",
            "BiGG: ppal",
            "CornCyc: CPD-665",
            "KEGG: C00479",
            "MetaCyc: CPD-665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.57,
        "deltagerr": 0.2,
        "formula": "C3H6O",
        "id": "cpd00371",
        "inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Propanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.72",
        "pkb": "1:4:-6.94",
        "smiles": "CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diazole; 1,2-diazole; Pyrazole; pyrazole",
            "AraCyc: PYRAZOLE",
            "CornCyc: PYRAZOLE",
            "EcoCyc: PYRAZOLE",
            "KEGG: C00481",
            "MetaCyc: PYRAZOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.78,
        "deltagerr": 1.22,
        "formula": "C3H4N2",
        "id": "cpd00372",
        "inchikey": "WTKZEGDFNFYCGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 68.0,
        "name": "Pyrazole",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.76",
        "pkb": "1:3:2.67",
        "smiles": "c1cn[nH]c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinapate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dimethoxy-4-hydroxycinnamic acid; 3,5-dimethoxy-4-hydroxycinnamate; 3,5-dimethoxy-4-hydroxycinnamic acid; 4-hydroxy-3,5-dimethoxycinnamate; Sinapate; Sinapic acid; sinapate; sinapic acid; sinapinate; sinapinic acid",
            "AraCyc: SINAPATE",
            "BrachyCyc: SINAPATE",
            "CornCyc: SINAPATE",
            "KEGG: C00482",
            "MetaCyc: SINAPATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.65,
        "deltagerr": 1.94,
        "formula": "C11H11O5",
        "id": "cpd00373",
        "inchikey": "PCMORTLOPMLEFB-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Sinapate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.41;1:15:3.41",
        "pkb": "1:7:-4.60;1:9:-5.42;1:10:-5.23",
        "smiles": "COc1cc(/C=C/C(=O)[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tym",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(p-Hydroxyphenyl)ethylamine; 2-(p-hydroxyphenyl)ethylamine; 4-(2-aminoethyl)phenol; Tyramine; p-hydroxyphenethylamine; tyramine; tyrosamine",
            "AraCyc: TYRAMINE",
            "BiGG: tym",
            "BrachyCyc: TYRAMINE",
            "KEGG: C00483",
            "MetaCyc: TYRAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.92,
        "deltagerr": 0.7,
        "formula": "C8H12NO",
        "id": "cpd00374",
        "inchikey": "DZGWFCGJZKJUFP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Tyramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.41",
        "pkb": "1:9:9.66;1:10:-5.45",
        "smiles": "[NH3+]CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Arylamide",
            "KEGG: C00484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6NOR",
        "id": "cpd00375",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "Arylamide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.16",
        "pkb": "1:9:-1.68",
        "smiles": "*C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bilirubin",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,Z)-alpha-bilirubin; (Z,Z)-bilirubin-IX alpha; 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionate; Bilirubin; bilirubin",
            "AraCyc: BILIRUBIN",
            "BiGG: bilirub",
            "BrachyCyc: BILIRUBIN",
            "KEGG: C00486",
            "MetaCyc: BILIRUBIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 247.71,
        "deltagerr": 4.93,
        "formula": "C33H34N4O6",
        "id": "cpd00376",
        "inchikey": "BPYKTIZUTYGOLE-IFADSCNNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Bilirubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.41;1:11:18.21;1:21:10.75;1:27:4.03;1:30:11.35;1:43:4.63",
        "pkb": "1:33:-3.36;1:38:-2.75",
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "frmd",
        "abstract_compound": null,
        "aliases": [
            "Name: Formamide; Methanamide; carbamaldehyde; formamide",
            "AraCyc: FORMAMIDE",
            "BiGG: frmd",
            "ChlamyCyc: FORMAMIDE",
            "KEGG: C00488",
            "MetaCyc: FORMAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.47,
        "deltagerr": 1.76,
        "formula": "CH3NO",
        "id": "cpd00378",
        "inchikey": "ZHNUHDYFZUAESO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Formamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.67",
        "pkb": "1:3:-0.71",
        "smiles": "NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutar",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Propanedicarboxylic acid; Glutarate; Glutaric acid; Pentanedioic acid; glutarate; glutaric acid; pentanedioate",
            "BiGG: glutar",
            "CornCyc: GLUTARATE",
            "EcoCyc: GLUTARATE",
            "KEGG: C00489",
            "MetaCyc: GLUTARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -102.22,
        "deltagerr": 0.36,
        "formula": "C5H6O4",
        "id": "cpd00379",
        "inchikey": "JFCQEDHGNNZCLN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Glutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.76;1:9:4.56",
        "pkb": "",
        "smiles": "O=C([O-])CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "itacon",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylsuccinate; 2-propene-1,2-dicarboxylic acid; Itaconate; Itaconic acid; Methylenesuccinic acid; itaconate; itaconic acid; methylenebutanedioic acid; methylenesuccinic acid; propylenedicarboxylic acid",
            "AraCyc: ITACONATE",
            "BiGG: itacon",
            "BrachyCyc: ITACONATE",
            "KEGG: C00490",
            "MetaCyc: ITACONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -103.09,
        "deltagerr": 0.38,
        "formula": "C5H4O4",
        "id": "cpd00380",
        "inchikey": "LVHBHZANLOWSRM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Itaconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.56;1:6:4.37",
        "pkb": "",
        "smiles": "C=C(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Cystine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Cystine; L-Dicysteine; L-alpha-Diamino-beta-dithiolactic acid",
            "AlgaGEM: S_L_45_Cystine_c",
            "AraGEM: S_L_45_Cystine_c",
            "BiGG: Lcystin; cysi__L",
            "JP_Creinhardtii_MSB: M_Lcystin_h",
            "KEGG: C00491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.47,
        "deltagerr": 0.71,
        "formula": "C6H12N2O4S2",
        "id": "cpd00381",
        "inchikey": "LEVWYRKDKASIDU-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "L-Cystine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.56;1:13:2.27",
        "pkb": "1:4:9.34;1:12:8.74",
        "smiles": "[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "raffin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; 6G-alpha-D-galactosylsucrose; D-Raffinose; D-raffinose; Gossypose; Melitose; Melitriose; Raffinose; alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf; alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside; gossypose; melitose; melitriose; raffinose",
            "AraCyc: CPD-1099",
            "BiGG: raffin",
            "BrachyCyc: CPD-1099",
            "KEGG: C00492; G00249",
            "MetaCyc: CPD-1099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.22,
        "deltagerr": 0.9,
        "formula": "C18H32O16",
        "id": "cpd00382",
        "inchikey": "MUPFEKGTMRGPLJ-ZQSKZDJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Melitose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.70;1:12:13.92;1:15:12.15;1:19:14.53;1:21:12.99;1:27:12.54;1:30:15.07;1:31:13.41",
        "pkb": "1:8:-4.04;1:12:-3.69;1:15:-3.95;1:19:-3.68;1:21:-3.65;1:27:-3.95;1:30:-3.68;1:31:-3.65",
        "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "skm",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate; 1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-; 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid; 3,4,5-trihydroxy-1-cyclohexene-1-carboxylate; Shikimate; Shikimic acid; shikimate; shikimic acid",
            "AraCyc: SHIKIMATE",
            "BiGG: skm",
            "BrachyCyc: SHIKIMATE",
            "KEGG: C00493",
            "MetaCyc: SHIKIMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.48,
        "deltagerr": 1.49,
        "formula": "C7H9O5",
        "id": "cpd00383",
        "inchikey": "JXOHGGNKMLTUBP-HSUXUTPPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Shikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.91;1:10:15.33;1:11:14.39;1:12:13.02",
        "pkb": "1:10:-3.22;1:11:-3.38;1:12:-3.60",
        "smiles": "O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sisomicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Antibiotic 6640; Dehydrogentamicin Cla; Rickamicin; Sisomicin",
            "KEGG: C00494"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 193.24,
        "deltagerr": 2.7,
        "formula": "C19H42N5O7",
        "id": "cpd00384",
        "inchikey": "URWAJWIAIPFPJE-YFMIWBNJSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Sisomicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.16;1:17:12.55;1:31:13.84",
        "pkb": "1:6:8.48;1:8:-3.63;1:14:7.54;1:17:-3.78;1:22:9.74;1:25:9.29;1:29:8.91;1:31:-3.42",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulochrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulochrin; sulochrin",
            "KEGG: C00495",
            "MetaCyc: SULOCHRIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.37,
        "deltagerr": 3.36,
        "formula": "C17H15O7",
        "id": "cpd00385",
        "inchikey": "YJRLSCDUYLRBIZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Sulochrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.44;1:20:6.94;1:21:7.65",
        "pkb": "1:14:-8.15;1:17:-6.93;1:18:-6.91;1:20:-6.91;1:21:-6.23;1:22:-4.89",
        "smiles": "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c([O-])cc(C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mal-D",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Malate; (R)-malate; D-(+)-malic acid; D-Malate; D-Malic acid; D-malate; D-malic acid",
            "BiGG: mal__D",
            "EcoCyc: CPD-660",
            "KEGG: C00497",
            "MetaCyc: CPD-660",
            "iAF1260: mal-D"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -164.86,
        "deltagerr": 1.03,
        "formula": "C4H4O5",
        "id": "cpd00386",
        "inchikey": "BJEPYKJPYRNKOW-UWTATZPHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "D-Malate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.20;1:7:5.13;1:9:14.30",
        "pkb": "1:9:-3.91",
        "smiles": "O=C([O-])C[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adpglc",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-D-glucose; ADP-alpha-D-glucose; ADP-glucose; ADPglucose; Adenosine diphosphoglucose; adenosine diphosphate glucose",
            "AraCyc: ADP-D-GLUCOSE",
            "BiGG: adpglc",
            "BrachyCyc: ADP-D-GLUCOSE",
            "KEGG: C00498; G11109",
            "MetaCyc: ADP-D-GLUCOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -399.84,
        "deltagerr": 0.5,
        "formula": "C16H23N5O15P2",
        "id": "cpd00387",
        "inchikey": "WFPZSXYXPSUOPY-ROYWQJLOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "ADPglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.75;1:22:2.19;1:26:1.73;1:33:12.11;1:36:13.93",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:33:-3.96;1:36:-3.68",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alltt",
        "abstract_compound": null,
        "aliases": [
            "Name: Allantoate; Allantoic acid; acetic acid, bis((aminocarbonyl)amino)-; allantoate; allantoic acid",
            "AraCyc: ALLANTOATE",
            "BiGG: alltt",
            "BrachyCyc: ALLANTOATE",
            "KEGG: C00499",
            "MetaCyc: ALLANTOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.15,
        "deltagerr": 1.69,
        "formula": "C4H7N4O4",
        "id": "cpd00388",
        "inchikey": "NUCLJNSWZCHRKL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Allantoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.93;1:7:3.24;1:11:13.95",
        "pkb": "1:10:-3.11;1:12:-4.02",
        "smiles": "NC(=O)NC(NC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biliverdin",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,Z)-biliverdin-IX alpha; 8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione; Biliverdin; Biliverdin IX alpha; Biliverdin IXalpha; biliverdin; biliverdin-IX-alpha; biliverdine; dehydrobilirubin; uteroverdine",
            "AraCyc: BILIVERDINE",
            "BiGG: biliverd",
            "BrachyCyc: BILIVERDINE",
            "KEGG: C00500",
            "MetaCyc: BILIVERDINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 227.15,
        "deltagerr": 6.25,
        "formula": "C33H32N4O6",
        "id": "cpd00389",
        "inchikey": "QBUVFDKTZJNUPP-BBROENKCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "Biliverdin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.79;1:21:11.34;1:27:3.87;1:30:10.74;1:43:4.46",
        "pkb": "1:11:5.86;1:33:-2.92;1:38:-3.59",
        "smiles": "C=CC1=C(C)/C(=C/C2=N/C(=C\\c3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-D-Glucose; CDP-D-glucose; CDP-alpha-D-glucose; CDP-glc; CDP-glucose; CDPglucose",
            "BiGG: cdpglc",
            "EcoCyc: CDP-D-GLUCOSE",
            "KEGG: C00501",
            "MetaCyc: CDP-D-GLUCOSE",
            "iRR1083: cdpglc"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -710.16,
        "deltagerr": 3.14,
        "formula": "C15H23N3O16P2",
        "id": "cpd00390",
        "inchikey": "CGPHZDRCVSLMCF-JZMIEXBBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "CDP-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.05;1:14:14.02;1:20:3.10;1:24:1.70;1:31:12.63;1:34:14.81;1:35:13.24",
        "pkb": "1:9:-3.79;1:10:4.33;1:14:-3.66;1:31:-3.96;1:34:-3.68;1:35:-3.65",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Xylonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Xylonate; L-lyxonate",
            "EcoCyc: CPD0-1198",
            "KEGG: C00502",
            "MetaCyc: CPD0-1198"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -232.24,
        "deltagerr": 0.7,
        "formula": "C5H9O6",
        "id": "cpd00391",
        "inchikey": "QXKAIJAYHKCRRA-PZGQECOJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "D-Xylonate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.82;1:7:3.39;1:8:13.71;1:9:14.84;1:10:12.77",
        "pkb": "1:1:-2.97;1:8:-3.53;1:9:-3.72;1:10:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phycite",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-butane-1,2,3,4-tetrol; D-erythritol; Erythrite; Erythritol; Erythrol; I-erythritol; L-erythritol; Phycite; Phycitol; butanetetrol; erythrit; erythrite; erythritol; erythro-tetritol; erythrol; meso-erythritol; phycitol",
            "BrachyCyc: ERYTHRITOL",
            "EcoCyc: ERYTHRITOL",
            "KEGG: C00503",
            "MetaCyc: ERYTHRITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.02,
        "deltagerr": 0.29,
        "formula": "C4H10O4",
        "id": "cpd00392",
        "inchikey": "UNXHWFMMPAWVPI-ZXZARUISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Phycite",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.40;1:6:16.05;1:7:13.04;1:8:14.29",
        "pkb": "1:1:-2.97;1:6:-2.97;1:7:-3.51;1:8:-3.51",
        "smiles": "OC[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fol",
        "abstract_compound": null,
        "aliases": [
            "Name: FOL; Folate; Folic acid; Pteroylglutamic acid; folate; folic acid",
            "BiGG: fol",
            "EcoCyc: CPD-12826",
            "KEGG: C00504",
            "MaizeCyc: CPD-12826",
            "MetaCyc: CPD-12826"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -107.8,
        "deltagerr": 3.16,
        "formula": "C19H17N7O6",
        "id": "cpd00393",
        "inchikey": "OVBPIULPVIDEAO-LBPRGKRZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 439.0,
        "name": "Folate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.99;1:14:18.09;1:22:15.89;1:28:3.37;1:31:4.17",
        "pkb": "1:4:-0.70;1:14:2.09;1:23:-2.07",
        "smiles": "Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin",
            "KEGG: C00505"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H48N5O7",
        "id": "cpd00394",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Gentamicin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lcyst",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-amino-3-sulfopropanoic acid; (R)-cysteate; 2-Amino-3-sulfopropionic acid; 2-amino-3-sulfopropionic acid; 3-Sulfoalanine; 3-sulfo-L-alanine; 3-sulfoalanine; L-Cysteate; L-Cysteic acid; L-cysteate; L-cysteic acid",
            "AraCyc: L-CYSTEATE",
            "BiGG: Lcyst",
            "CornCyc: L-CYSTEATE",
            "KEGG: C00506",
            "MetaCyc: L-CYSTEATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -206.4,
        "deltagerr": 0.79,
        "formula": "C3H6NO5S",
        "id": "cpd00395",
        "inchikey": "XVOYSCVBGLVSOL-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "L-Cysteate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.72;1:7:1.24",
        "pkb": "1:6:8.79",
        "smiles": "[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rmn",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-mannose; L-Mannomethylose; L-Rhamnopyranose; L-Rhamnose; L-rhamnopyranose",
            "AraCyc: L-rhamnose",
            "BiGG: rmn",
            "CornCyc: L-rhamnose",
            "KEGG: C00507",
            "MetaCyc: L-rhamnopyranose; L-rhamnose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.05,
        "deltagerr": 1.5,
        "formula": "C6H12O5",
        "id": "cpd00396",
        "inchikey": "SHZGCJCMOBCMKK-JFNONXLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27379",
        "mass": 164.0,
        "name": "L-Rhamnose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rbl-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabinoketose; L-Arabinulose; L-Riboketose; L-Ribulose; L-erythro-Pentulose; L-ribulose; ribulose",
            "AraCyc: L-RIBULOSE",
            "BiGG: rbl__L; xylu__D",
            "BrachyCyc: L-RIBULOSE",
            "KEGG: C00508",
            "MetaCyc: L-RIBULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.7,
        "deltagerr": 0.33,
        "formula": "C5H10O5",
        "id": "cpd00397",
        "inchikey": "ZAQJHHRNXZUBTE-UCORVYFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-Ribulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.84;1:9:14.75;1:10:14.12",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:10:-3.56",
        "smiles": "O=C(CO)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naringenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(2S)-Naringenin; (2S)-4',5,7-trihydroxyflavan-4-one; (2S)-4',5,7-trihydroxyflavanone; (2S)-5,7,4'-trihydroxyflavone; (2S)-Naringenin; (2S)-naringenin; (S)-naringenin; 4',5,7-Trihydroxyflavanone; Naringenin",
            "AraCyc: NARINGENIN-CMPD",
            "BrachyCyc: NARINGENIN-CMPD",
            "ChlamyCyc: NARINGENIN-CMPD",
            "KEGG: C00509",
            "MetaCyc: NARINGENIN-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.55,
        "deltagerr": 2.69,
        "formula": "C15H12O5",
        "id": "cpd00398",
        "inchikey": "FTVWIRXFELQLPI-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Naringenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.17;1:10:9.20;1:14:7.86;1:20:9.79",
        "pkb": "1:5:-4.95;1:8:-7.89;1:10:-5.06;1:14:-6.38;1:20:-5.96",
        "smiles": "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-Octadecenoyl-CoA; Oleoyl-CoA; oloeyl-CoA (cis)",
            "AlgaGEM: S_Oleoyl_45_CoA_c",
            "AraGEM: S_Oleoyl_45_CoA_c",
            "BiGG: ocdce9coa",
            "KEGG: C00510",
            "MetaCyc: CPD-10278"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -104.69,
        "deltagerr": 2.67,
        "formula": "C39H64N7O17P3S",
        "id": "cpd00399",
        "inchikey": "XDUHQPOXLUAVEE-BPMMELMSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1028.0,
        "name": "Oleoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acryl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propenoic acid; Acrylate; Acrylic acid; Propenoate; Vinylformic acid; acrylate; acrylic acid",
            "BiGG: acryl",
            "BrachyCyc: ACRYLATE",
            "ChlamyCyc: ACRYLATE",
            "KEGG: C00511",
            "MetaCyc: ACRYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.3,
        "deltagerr": 0.39,
        "formula": "C3H3O2",
        "id": "cpd00400",
        "inchikey": "NIXOWILDQLNWCW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 71.0,
        "name": "Acrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.52",
        "pkb": "",
        "smiles": "C=CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoyl-CoA; S-Benzoate coenzyme A; S-benzoate coenzyme A; benzoyl-CoA; benzoyl-S-CoA",
            "AraCyc: BENZOYLCOA",
            "BiGG: benzcoa",
            "BrachyCyc: BENZOYLCOA",
            "KEGG: C00512",
            "MetaCyc: BENZOYLCOA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -388.34,
        "deltagerr": 2.0,
        "formula": "C28H36N7O17P3S",
        "id": "cpd00401",
        "inchikey": "VEVJTUNLALKRNO-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 868.0,
        "name": "Benzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdpglyc",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-glycerol; CDPglycerol",
            "AraCyc: CPD-606",
            "BiGG: cdpglyc",
            "CornCyc: CPD-606",
            "KEGG: C00513",
            "MetaCyc: CPD-606"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.48,
        "deltagerr": 1.11,
        "formula": "C12H19N3O13P2",
        "id": "cpd00402",
        "inchikey": "HHPOUCCVONEPRK-JBSYKWBFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "CDPglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.52;1:14:13.53;1:20:1.82;1:24:3.20;1:29:15.58;1:30:14.17",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66;1:29:-2.97;1:30:-3.39",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mana",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannonate; D-mannonate; mannonate",
            "BiGG: mana",
            "EcoCyc: D-MANNONATE",
            "KEGG: C00514",
            "MetaCyc: D-MANNONATE",
            "RiceCyc: D-MANNONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd00403",
        "inchikey": "RGHNJXZEOKUKBD-MBMOQRBOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "D-Mannonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:9:12.59;1:10:14.22;1:11:15.87;1:12:13.36",
        "pkb": "1:1:-2.97;1:9:-3.65;1:10:-3.72;1:11:-3.52;1:12:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ornithine; D-ornithine",
            "BiGG: orn__D",
            "KEGG: C00515",
            "MetaCyc: CPD-217",
            "RiceCyc: CPD-217"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 37.65,
        "deltagerr": 0.74,
        "formula": "C5H13N2O2",
        "id": "cpd00404",
        "inchikey": "AHLPHDHHMVZTML-SCSAIBSYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "D-Ornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.67",
        "pkb": "1:8:10.29;1:9:9.44",
        "smiles": "[NH3+]CCC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hxdcal",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Hexadecanal; Hexadecanal; Palmitaldehyde; hexadecanal; palmitaldehyde; palmitoyl aldehyde",
            "AraCyc: PALMITALDEHYDE",
            "BiGG: hxdcal",
            "BrachyCyc: PALMITALDEHYDE",
            "KEGG: C00517",
            "MetaCyc: PALMITALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 301.63,
        "deltagerr": 1.33,
        "formula": "C16H32O",
        "id": "cpd00405",
        "inchikey": "NIOYUNMRJMEDGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Hexadecanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.93",
        "pkb": "1:17:-6.94",
        "smiles": "CCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hypotaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoethanesulfinic acid; Ethanesulfinic acid, 2-amino-; Hypotaurine; hypotaurine",
            "BiGG: hyptaur",
            "BrachyCyc: HYPOTAURINE",
            "CornCyc: HYPOTAURINE",
            "KEGG: C00519",
            "MetaCyc: HYPOTAURINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H7NO2S",
        "id": "cpd00406",
        "inchikey": "VVIUBCNYACGLLV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "Hypotaurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.68",
        "pkb": "1:6:9.64",
        "smiles": "[NH3+]CCS(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Limonene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(4S)-Limonene; (-)-(4S)-limonene; (-)-(S)-Limonene; (-)-(S)-limonene; (-)-Limonene; (-)-limonene; (4S)-limonene; L-limonene",
            "AraCyc: CPD-4886",
            "BiGG: limnen",
            "CornCyc: CPD-4886",
            "KEGG: C00521",
            "MetaCyc: CPD-4886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.49,
        "deltagerr": 1.36,
        "formula": "C10H16",
        "id": "cpd00407",
        "inchikey": "XMGQYMWWDOXHJM-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Limonene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pant-R",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Pantoate; (R)-pantoate; L-pantoate; Pantoate; Pantoic acid; R-Pantoate; pantoate",
            "AraCyc: L-PANTOATE",
            "BiGG: pant__R",
            "BrachyCyc: L-PANTOATE",
            "KEGG: C00522",
            "MetaCyc: L-PANTOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -45.19,
        "deltagerr": 1.14,
        "formula": "C6H11O4",
        "id": "cpd00408",
        "inchikey": "OTOIIPJYVQJATP-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Pantoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.96;1:6:15.17;1:8:13.76",
        "pkb": "1:6:-2.79;1:8:-4.01",
        "smiles": "CC(C)(CO)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androsterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Hydroxy-5alpha-androstan-17-one; 3alpha-hydroxy-5alpha-androstan-17-one; Androsterone; androsterone",
            "AlgaGEM: S_Androsterone_c",
            "BiGG: andrstrn",
            "KEGG: C00523",
            "MetaCyc: ANDROSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd00409",
        "inchikey": "QGXBDMJGAMFCBF-HLUDHZFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Androsterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.30",
        "pkb": "1:19:-7.48;1:21:-1.36",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cytcc",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c; Holocytochrome c",
            "AlgaGEM: S_Cytochrome_32_c_c",
            "BiGG: cytcc",
            "JP_Creinhardtii_MSB: M_cytc_h; M_cytc_m",
            "KEGG: C00524",
            "iJN746: cytcc"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H42FeN8O8R4S2",
        "id": "cpd00410",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "Cytochrome c",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.72;1:39:4.27;1:49:12.97;1:57:13.58",
        "pkb": "1:9:3.06;1:19:2.59;1:64:2.08;1:65:1.56",
        "smiles": "*NC(=O)[C@H](CSC(C)C1=C(C)C2=N/C1=C\\c1c(C)c(CCC(=O)[O-])c3n1[Fe]n1/c(c(C)c(C(C)SC[C@H](NC(*)=O)C(=O)N*)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Tryptophan; D-tryptophan",
            "AraCyc: D-TRYPTOPHAN",
            "ChlamyCyc: D-TRYPTOPHAN",
            "EcoCyc: D-TRYPTOPHAN",
            "KEGG: C00525",
            "MetaCyc: D-TRYPTOPHAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.34,
        "deltagerr": 1.01,
        "formula": "C11H12N2O2",
        "id": "cpd00411",
        "inchikey": "QIVBCDIJIAJPQS-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "D-Tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.54;1:8:16.16",
        "pkb": "1:14:9.40",
        "smiles": "[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "duri",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyuridine; 2'-deoxyuridine; 2-Deoxyuridine; Deoxyuridine; deoxyuridine",
            "AraCyc: DEOXYURIDINE",
            "BiGG: duri",
            "BrachyCyc: DEOXYURIDINE",
            "KEGG: C00526",
            "MetaCyc: DEOXYURIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.15,
        "deltagerr": 1.05,
        "formula": "C9H12N2O5",
        "id": "cpd00412",
        "inchikey": "MXHRCPNRJAMMIM-SHYZEUOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Deoxyuridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.71;1:13:13.91;1:15:14.79",
        "pkb": "1:3:-4.27;1:13:-3.24;1:15:-2.98;1:16:-5.40",
        "smiles": "O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-carboxybutanoyl-CoA; Glutaryl-CoA; glutaryl-CoA; glutaryl-coenzyme A",
            "AraCyc: GLUTARYL-COA",
            "BiGG: glutcoa",
            "BrachyCyc: GLUTARYL-COA",
            "KEGG: C00527",
            "MetaCyc: GLUTARYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -489.56,
        "deltagerr": 1.89,
        "formula": "C26H37N7O19P3S",
        "id": "cpd00413",
        "inchikey": "SYKWLIJQEHRDNH-CKRMAKSASA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.0,
        "name": "Glutaryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.23;1:34:0.92;1:35:5.95;1:49:0.83;1:55:4.19",
        "pkb": "1:41:-1.06;1:43:4.96;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycopeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycopeptide",
            "KEGG: C00528"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -542.03,
        "deltagerr": 4.86,
        "formula": "C36H65N8O17",
        "id": "cpd00414",
        "inchikey": "DQJCDTNMLBYVAY-ZXXIYAEKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.0,
        "name": "Glycopeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.89;1:16:11.41;1:19:12.26;1:34:13.55;1:38:3.51;1:57:12.69",
        "pkb": "1:9:-4.22;1:10:8.18;1:44:10.18",
        "smiles": "CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hqn",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Benzenediol; 1,4-Dihydroxybenzene; 1,4-benzenediol; 4-Hydroxyphenol; Benzene-1,4-diol; Hydroquinone; Quinol; benzene-1,4-diol; hydroquinol; hydroquinone; p-Benzenediol",
            "AraCyc: HYDROQUINONE",
            "BiGG: hqn",
            "BrachyCyc: HYDROQUINONE",
            "KEGG: C00530",
            "MetaCyc: HYDROQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.06,
        "deltagerr": 1.07,
        "formula": "C6H6O2",
        "id": "cpd00415",
        "inchikey": "QIGBRXMKCJKVMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Quinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.68;1:8:11.55",
        "pkb": "1:4:-5.89;1:8:-5.89",
        "smiles": "Oc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "itaccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Itaconyl-CoA; itaconyl-CoA",
            "AraCyc: CPD-1137",
            "BiGG: itaccoa",
            "BrachyCyc: CPD-1137",
            "KEGG: C00531",
            "MetaCyc: CPD-1137"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -490.42,
        "deltagerr": 2.0,
        "formula": "C26H35N7O19P3S",
        "id": "cpd00416",
        "inchikey": "NFVGYLGSSJPRKW-CITAKDKDSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.0,
        "name": "Itaconyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.16;1:34:0.92;1:35:5.94;1:49:0.83;1:54:3.88",
        "pkb": "1:41:-1.06;1:43:4.92;1:45:-7.46",
        "smiles": "C=C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "abt-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S)-pentane-1,2,3,4,5-pentol; 1,2,3,4,5-pentanepentol; L-Arabinitol; L-Arabinol; L-Arabitol; L-Lyxitol; L-arabinitol; L-arabinol; L-arabitol; L-lyxitol; arabinitol; arabitol",
            "AraCyc: L-ARABITOL",
            "BiGG: abt; abt__L",
            "BrachyCyc: L-ARABITOL",
            "KEGG: C00532",
            "MetaCyc: L-ARABITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.21,
        "deltagerr": 0.32,
        "formula": "C5H12O5",
        "id": "cpd00417",
        "inchikey": "HEBKCHPVOIAQTA-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "L-Lyxitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.76;1:6:13.74;1:8:14.70;1:9:15.51;1:10:16.09",
        "pkb": "1:4:-3.63;1:6:-3.52;1:8:-3.52;1:9:-2.97;1:10:-2.97",
        "smiles": "OC[C@H](O)C(O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "no",
        "abstract_compound": null,
        "aliases": [
            "Name: NO; Nitric oxide; Nitricoxide; Nitrogen monoxide; nitric oxide; nitrogen monoxide; nitrogen protoxide",
            "AraCyc: NITRIC-OXIDE",
            "BiGG: no",
            "BrachyCyc: NITRIC-OXIDE",
            "KEGG: C00533",
            "MetaCyc: NITRIC-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.67,
        "deltagerr": 0.71,
        "formula": "NO",
        "id": "cpd00418",
        "inchikey": "MWUXSHHQAYIFBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30.0,
        "name": "NO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-2.91",
        "smiles": "[N]=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pydam",
        "abstract_compound": null,
        "aliases": [
            "Name: PM; Pyridoxamine; pyridoxamine",
            "AraCyc: PYRIDOXAMINE",
            "BiGG: pydam",
            "BrachyCyc: PYRIDOXAMINE",
            "KEGG: C00534",
            "MetaCyc: PYRIDOXAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 72.91,
        "deltagerr": 1.01,
        "formula": "C8H13N2O2",
        "id": "cpd00419",
        "inchikey": "NHZMQXZHNVQTQA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "PM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.81;1:11:14.85",
        "pkb": "1:8:-6.39;1:9:9.61;1:10:3.77;1:11:-2.97",
        "smiles": "Cc1ncc(CO)c(C[NH3+])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4-androsten-3-one; Testosterone; testosterone",
            "AraCyc: TESTOSTERONE",
            "BiGG: tststerone",
            "BrachyCyc: TESTOSTERONE",
            "KEGG: C00535",
            "MetaCyc: TESTOSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.99,
        "deltagerr": 6.87,
        "formula": "C19H28O2",
        "id": "cpd00420",
        "inchikey": "MUMGGOZAMZWBJJ-DYKIIFRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Testosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52;1:21:19.38",
        "pkb": "1:15:-4.82;1:21:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pppi",
        "abstract_compound": null,
        "aliases": [
            "Name: Inorganic triphosphate; P3,i; PPPi; Triphosphate; Triphosphoric acid; Tripolyphosphate; inorganic open chain tripolyphosphate; inorganic triphosphate; triphosphate; triphosphoric acid; tripolyphosphate",
            "AraCyc: P3I",
            "BiGG: pppi",
            "ChlamyCyc: P3I",
            "KEGG: C00536",
            "MetaCyc: P3I"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO10P3",
        "id": "cpd00421",
        "inchikey": "UNXRWKVEANCORM-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:0.89;1:7:7.73;1:8:2.45;1:11:3.24;1:12:7.12",
        "pkb": "",
        "smiles": "O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-Cinnamoyl-CoA; (E)-cinnamoyl-CoA; Cinnamoyl-CoA; S-(Cinnamoyl) coenzyme A; trans-cinnamoyl-CoA",
            "AraCyc: CINNAMOYL-COA",
            "BrachyCyc: CINNAMOYL-COA",
            "CornCyc: CINNAMOYL-COA",
            "KEGG: C00540; C16256",
            "MetaCyc: CINNAMOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -347.01,
        "deltagerr": 2.18,
        "formula": "C30H38N7O17P3S",
        "id": "cpd00422",
        "inchikey": "JVNVHNHITFVWIX-KZKUDURGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 894.0,
        "name": "Cinnamoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbl2",
        "abstract_compound": null,
        "aliases": [
            "Name: B12r; Cob(II)alamin; Vitamin B12r; cbl; cob(II) alamin; cob(II)alamin; vitamin B12; vitamin B12r",
            "BiGG: cbl2",
            "KEGG: C00541",
            "MetaCyc: CPD-1829",
            "iYO844: cbl2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H88CoN13O14P",
        "id": "cpd00423",
        "inchikey": "ASARMUCNOOHMLO-DSRCUDDDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1329.0,
        "name": "Vitamin B12r",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.59;1:76:15.39;1:86:14.51;1:89:1.82",
        "pkb": "1:2:7.05;1:4:7.91;1:5:8.80;1:6:5.96;1:72:-3.87;1:86:-2.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-3]753[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cystathionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cystathionine; D-allocystathionine; D-cystathionine",
            "EcoCyc: CPD0-1563",
            "JM_Creinhardtii: CST_c",
            "KEGG: C00542",
            "Maize_C4GEM: S_Cystathionine_c",
            "MetaCyc: CPD0-1563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.64,
        "deltagerr": 0.97,
        "formula": "C7H14N2O4S",
        "id": "cpd00424",
        "inchikey": "ILRYLPWNYFXEMH-RFZPGFLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Cystathionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.79;1:13:2.51",
        "pkb": "1:4:9.66;1:12:8.98",
        "smiles": "[NH3+][C@H](CSCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dma",
        "abstract_compound": null,
        "aliases": [
            "Name: (CH3)2NH; Dimethylamine; dimethylamine; {CH3}2NH2",
            "BiGG: dma",
            "ChlamyCyc: DIMETHYLAMINE",
            "JP_Creinhardtii_MSB: M_dma_c",
            "KEGG: C00543",
            "MetaCyc: DIMETHYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.91,
        "deltagerr": 0.71,
        "formula": "C2H8N",
        "id": "cpd00425",
        "inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "(CH3)2NH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:10.52",
        "smiles": "C[NH2+]C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hgentis",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dihydroxyphenylacetate; 2,5-Dihydroxyphenylacetic acid; 2,5-dihydroxyphenylacetate; Homogentisate; Homogentisic acid; homogentisate",
            "AraCyc: HOMOGENTISATE",
            "BiGG: hgentis",
            "BrachyCyc: HOMOGENTISATE",
            "KEGG: C00544",
            "MetaCyc: HOMOGENTISATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.5,
        "deltagerr": 1.03,
        "formula": "C8H7O4",
        "id": "cpd00426",
        "inchikey": "IGMNYECMUMZDDF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Homogentisate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.57;1:10:11.45;1:11:3.57",
        "pkb": "1:6:-5.95;1:10:-5.90",
        "smiles": "O=C([O-])Cc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arabinonate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabinonate; L-arabinonate",
            "KEGG: C00545",
            "MetaCyc: CPD-1117"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.05,
        "deltagerr": 0.29,
        "formula": "C5H9O6",
        "id": "cpd00427",
        "inchikey": "QXKAIJAYHKCRRA-YVZJFKFKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-Arabinonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.39;1:8:12.77;1:9:14.84;1:10:13.71;1:11:15.82",
        "pkb": "1:8:-4.25;1:9:-3.72;1:10:-3.53;1:11:-2.97",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mthgxl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ketopropionaldehyde; 2-Oxopropanal; 2-oxo-propanal; 2-oxopropanal; Methylglyoxal; Pyruvaldehyde; Pyruvic aldehyde; acetylformaldehyde; methyl-glyoxal; methylglyoxal; oxopropanal; pyruvaldehyde; pyruvic aldehyde",
            "AraCyc: METHYL-GLYOXAL",
            "BiGG: mthgxl",
            "BrachyCyc: METHYL-GLYOXAL",
            "KEGG: C00546",
            "MetaCyc: METHYL-GLYOXAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.08,
        "deltagerr": 0.42,
        "formula": "C3H4O2",
        "id": "cpd00428",
        "inchikey": "AIJULSRZWUXGPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "2-Oxopropanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.38",
        "pkb": "1:5:-8.02",
        "smiles": "CC(=O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arterenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-arterenol; (-)-noradrenaline; (-)-norepinephrine; (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethanaminium; (R)-(-)-norepinephrine; (R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol; (R)-noradrenaline; (R)-norepinephrine; 4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol; Arterenol; L-Noradrenaline; Noradrenaline; Norepinephrine; noradrenaline; norepinephrine",
            "BiGG: nrpphr",
            "BrachyCyc: NOREPINEPHRINE",
            "KEGG: C00547",
            "MaizeCyc: NOREPINEPHRINE",
            "MetaCyc: NOREPINEPHRINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 6.31,
        "deltagerr": 1.04,
        "formula": "C8H12NO3",
        "id": "cpd00429",
        "inchikey": "SFLSHLFXELFNJZ-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Arterenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.39;1:11:12.65;1:12:9.50",
        "pkb": "1:8:-3.20;1:10:8.85;1:11:-6.29;1:12:-6.30",
        "smiles": "[NH3+]C[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pac",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetic acid,phenyl ester; Acetylphenol; Benzeneacetiic acid; C15583; PACT; Phenyl acetate; Phenylacetic acid; Phenylaceticacid",
            "AraGEM: S_Phenylacetic_32_acid_c",
            "BiGG: pac",
            "KEGG: C00548; C15583",
            "TS_Athaliana: met323_c; met323_v",
            "iAF1260: pac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.35,
        "deltagerr": 0.89,
        "formula": "C8H8O2",
        "id": "cpd00430",
        "inchikey": "IPBVNPXQWQGGJP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "PACT",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-7.14",
        "smiles": "CC(=O)Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sphingomyelin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acyl-sphingosylphosphorylcholine; Sphingomyelin",
            "AlgaGEM: S_Sphingomyelin_c",
            "KEGG: C00550",
            "MetaCyc: N-acyl-sphingosylphosphorylcholine",
            "iRS1563: M_C00550_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H48N2O6PR",
        "id": "cpd00431",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Sphingomyelin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.08;1:7:14.15;1:14:2.16",
        "pkb": "1:7:-3.17;1:12:1.55",
        "smiles": "*C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tartr-M",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2,3-dihydroxybutanedioate; M-tartarate; erythrarate; meso-Tartaric acid; meso-Tartrate; meso-tartaric acid; meso-tartrate; mesotartaric acid",
            "BiGG: tartr__M",
            "CornCyc: MESO-TARTRATE",
            "EcoCyc: MESO-TARTRATE",
            "KEGG: C00552",
            "MetaCyc: MESO-TARTRATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -202.95,
        "deltagerr": 0.55,
        "formula": "C4H4O6",
        "id": "cpd00432",
        "inchikey": "FEWJPZIEWOKRBE-XIXRPRMCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "meso-Tartrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.72;1:4:18.02;1:6:4.79;1:8:13.03;1:9:14.44",
        "pkb": "1:8:-4.33;1:9:-4.33",
        "smiles": "O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Neomenthol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Neomenthol; (+)-neomenthol",
            "AraCyc: CPD-1905",
            "BrachyCyc: CPD-1905",
            "CornCyc: CPD-1905",
            "KEGG: C00553",
            "MetaCyc: CPD-1905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.88,
        "deltagerr": 1.74,
        "formula": "C10H20O",
        "id": "cpd00433",
        "inchikey": "NOOLISFMXDJSKH-UTLUCORTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "(+)-Neomenthol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.55",
        "pkb": "1:6:-0.81",
        "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4abutn",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminobutanal; 4-Aminobutyraldehyde; 4-amino-butyraldehyde; 4-aminobutanal; 4-aminobutyraldehyde; ABAL; Butyraldehyde, 4-amino-; gamma-aminobutyraldehyde",
            "AraCyc: 4-AMINO-BUTYRALDEHYDE",
            "BiGG: 4abutn",
            "BrachyCyc: 4-AMINO-BUTYRALDEHYDE",
            "KEGG: C00555",
            "MetaCyc: 4-AMINO-BUTYRALDEHYDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 62.64,
        "deltagerr": 0.39,
        "formula": "C4H10NO",
        "id": "cpd00434",
        "inchikey": "DZQLQEYLEYWJIB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "4-Aminobutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.56",
        "pkb": "1:5:9.79;1:6:-7.00",
        "smiles": "[NH3+]CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bzalc",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic alcohol; Aromatic primary alcohol; Benzenemethanol; Benzyl alcohol; Hydroxymethylbenzene; Phenylcarbinol; Phenylmethanol; alpha-Hydroxytoluene; alpha-hydroxytoluene; benzenemethanol; benzyl alcohol; hydroxymethylbenzene; phenylcarbinol; phenylmethanol",
            "AraCyc: BENZYL-ALCOHOL",
            "BiGG: bzalc",
            "BrachyCyc: BENZYL-ALCOHOL",
            "KEGG: C00556; C03485",
            "MetaCyc: BENZYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.68,
        "deltagerr": 0.62,
        "formula": "C7H8O",
        "id": "cpd00435",
        "inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Phenylcarbinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.02",
        "pkb": "1:7:-2.79",
        "smiles": "OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopentanone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopentanone; cyclopentanone",
            "AraCyc: CYCLOPENTANONE",
            "CornCyc: CYCLOPENTANONE",
            "KEGG: C00557",
            "MetaCyc: CYCLOPENTANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.38,
        "deltagerr": 1.63,
        "formula": "C5H8O",
        "id": "cpd00436",
        "inchikey": "BGTOWKSIORTVQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "Cyclopentanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.35",
        "smiles": "O=C1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tagur",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Tagaturonate; D-Tagaturonic acid; D-arabino-hex-5-ulosonate; D-tagaturonate; tagaturonate",
            "BiGG: tagur",
            "EcoCyc: D-TAGATURONATE",
            "KEGG: C00558",
            "MetaCyc: D-TAGATURONATE",
            "iAF1260: tagur"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.15,
        "deltagerr": 0.38,
        "formula": "C6H9O7",
        "id": "cpd00437",
        "inchikey": "IZSRJDGCGRAUAR-WDCZJNDASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "D-Tagaturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.78;1:9:14.70;1:10:14.03;1:12:3.21",
        "pkb": "1:3:-4.48;1:5:-4.86;1:7:-4.04;1:9:-3.45;1:10:-3.77",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dad-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyadenosine; 2'-deoxyadenosine; 2-deoxy-adenosine; Deoxyadenosine; deoxyadenosine",
            "BiGG: dad_2",
            "BrachyCyc: DEOXYADENOSINE",
            "ChlamyCyc: DEOXYADENOSINE",
            "KEGG: C00559",
            "MetaCyc: DEOXYADENOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.48,
        "deltagerr": 0.74,
        "formula": "C10H13N5O3",
        "id": "cpd00438",
        "inchikey": "OLXZPDWKRNYJJZ-RRKCRQDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.54;1:17:13.89;1:18:14.79",
        "pkb": "1:6:-7.78;1:7:-4.98;1:9:-1.02;1:14:3.96;1:15:-6.37;1:17:-3.24;1:18:-2.98",
        "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-hydroxy(phenyl)acetonitrile; (R)-Mandelonitrile; (R)-mandelonitrile; Benzaldehyde cyanohydrin; Mandelonitrile",
            "AraCyc: CPD-12702",
            "KEGG: C00561",
            "MetaCyc: CPD-12702",
            "PlantCyc: CPD-12702",
            "PoplarCyc: CPD-12702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.68,
        "deltagerr": 4.99,
        "formula": "C8H7NO",
        "id": "cpd00439",
        "inchikey": "NNICRUQPODTGRU-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Mandelonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.08;1:6:11.80",
        "pkb": "1:6:-4.20",
        "smiles": "N#C[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoramidon",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphoramidon; phosphoramidon",
            "KEGG: C00563",
            "MetaCyc: CPD-9084"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -384.52,
        "deltagerr": 2.47,
        "formula": "C23H32N3O10P",
        "id": "cpd00440",
        "inchikey": "ZPHBZEQOLSRPAK-SHERONPGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.0,
        "name": "Phosphoramidon",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.20;1:7:19.12;1:23:3.99;1:32:13.63;1:33:13.06;1:35:14.78;1:37:2.48",
        "pkb": "1:32:-3.68;1:33:-3.96;1:35:-3.61",
        "smiles": "CC(C)C[C@@H](NP(=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tma",
        "abstract_compound": null,
        "aliases": [
            "Name: (CH3)3N; (CH3)3NH; (CH3)3NH+; N,N-Dimethylmethanamine; N,N-dimethylmethanamine; Trimethylamine; trimethylamine",
            "BiGG: tma",
            "EcoCyc: TRIMETHYLAMINE",
            "KEGG: C00565",
            "MaizeCyc: TRIMETHYLAMINE",
            "MetaCyc: TRIMETHYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 106.07,
        "deltagerr": 0.71,
        "formula": "C3H10N",
        "id": "cpd00441",
        "inchikey": "GETQZCLCWQTVFV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "(CH3)3N",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:9.57",
        "smiles": "C[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-Citryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-Citryl-CoA; (3S)-citryl-CoA; citryl-CoA",
            "KEGG: C00566",
            "MetaCyc: 3S-CITRYL-COA"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -979.52,
        "deltagerr": 3.61,
        "formula": "C27H36N7O22P3S",
        "id": "cpd00442",
        "inchikey": "IHVFHZGGMJDGGZ-OKWOQZSLSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 936.0,
        "name": "(3S)-Citryl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:2.94;1:34:0.90;1:35:6.01;1:49:0.82;1:57:3.51;1:59:5.29",
        "pkb": "1:43:4.72;1:45:-3.39",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4abz",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminobenzoate; 4-Aminobenzoic acid; 4-aminobenzoate; 4-aminobenzoic acid; ABEE; p-Aminobenzoate; p-aminobenzoate; p-aminobenzoic acid; pABA; para-aminobenzoate; para-aminobenzoic acid",
            "AraCyc: P-AMINO-BENZOATE",
            "BiGG: 4abz",
            "BrachyCyc: P-AMINO-BENZOATE",
            "KEGG: C00568",
            "MetaCyc: P-AMINO-BENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10.14,
        "deltagerr": 0.69,
        "formula": "C7H6NO2",
        "id": "cpd00443",
        "inchikey": "ALYNCZNDIQEVRV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "ABEE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.77",
        "pkb": "1:10:2.69",
        "smiles": "Nc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdpea",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-ethanolamine; CDPethanolamine; Cytidine diphosphate ethanolamine; cytidine diphosphate ethanolamine",
            "AraCyc: CDP-ETHANOLAMINE",
            "BiGG: cdpea",
            "BrachyCyc: CDP-ETHANOLAMINE",
            "KEGG: C00570",
            "MetaCyc: CDP-ETHANOLAMINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.37,
        "deltagerr": 1.26,
        "formula": "C11H19N4O11P2",
        "id": "cpd00444",
        "inchikey": "WVIMUEUQJFPNDK-PEBGCTIMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 445.0,
        "name": "CDPethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.56;1:14:14.03;1:17:19.22;1:20:1.81;1:24:3.19",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66;1:28:10.00",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexanamine; Cyclohexylamine; cyclohexylamine",
            "CornCyc: CPD-303",
            "KEGG: C00571",
            "MetaCyc: CPD-303",
            "PlantCyc: CPD-303",
            "SoyCyc: CPD-303"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 137.05,
        "deltagerr": 1.79,
        "formula": "C6H14N",
        "id": "cpd00445",
        "inchikey": "PAFZNILMFXTMIY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Cyclohexanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:10.45",
        "smiles": "[NH3+]C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "camp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic AMP; 3',5'-cyclic AMP; Adenosine 3',5'-cyclic phosphate; Adenosine 3',5'-phosphate; Cyclic AMP; Cyclic adenylic acid; adenosine 3',5'-cyclic phosphate; adenosine cyclic-3',5'-monophosphate; adenosine cyclic-monophosphate; adenosine-3',5'-cyclic monophosphate; adenosine-3',5'-monophosphate; adenosine-cyclic-phosphate; adenosine-cyclic-phosphoric-acid; cAMP; cyclic 3',5'-AMP; cyclic-3',5'-adenosine monophosphate; cyclic-AMP",
            "AraCyc: CAMP",
            "BiGG: camp",
            "BrachyCyc: CAMP",
            "KEGG: C00575",
            "MetaCyc: CAMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -83.11,
        "deltagerr": 0.38,
        "formula": "C10H11N5O6P",
        "id": "cpd00446",
        "inchikey": "IVOMOUWHDPKRLL-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "cAMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.59;1:18:18.54;1:21:1.83",
        "pkb": "1:6:-5.00;1:8:-7.80;1:9:-1.05;1:11:-3.87;1:17:3.94;1:18:-6.38",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "betald",
        "abstract_compound": null,
        "aliases": [
            "Name: Betaine aldehyde; N,N,N-trimethyl-2-oxoethylammonium; betaine aldehyde; glycine betaine aldehyde",
            "AraCyc: BETAINE_ALDEHYDE",
            "BiGG: betald",
            "BrachyCyc: BETAINE_ALDEHYDE",
            "KEGG: C00576",
            "MetaCyc: BETAINE_ALDEHYDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.67,
        "deltagerr": 1.97,
        "formula": "C5H12NO",
        "id": "cpd00447",
        "inchikey": "SXKNCCSPZDCRFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Betaine aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-8.18",
        "smiles": "C[N+](C)(C)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyald",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-glyceraldehyde; D-2,3-dihydroxypropanal; D-2,3-dihydroxypropionaldehyde; D-Glyceraldehyde; D-aldotriose; D-glyceraldehyde; D-glycerose; alpha,beta-dihydroxypropionaldehyde; glyceraldehyde",
            "AraCyc: GLYCERALD",
            "BiGG: glyald",
            "BrachyCyc: GLYCERALD",
            "KEGG: C00577",
            "MetaCyc: GLYCERALD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.03,
        "deltagerr": 0.33,
        "formula": "C3H6O3",
        "id": "cpd00448",
        "inchikey": "MNQZXJOMYWMBOU-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "D-Glyceraldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.84;1:5:15.45",
        "pkb": "1:4:-3.74;1:5:-3.00;1:6:-7.62",
        "smiles": "O=C[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhlam",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrolipoamide; Dihydrothioctamide; dihydrolipoamide",
            "AraCyc: DIHYDROLIPOAMIDE",
            "BiGG: dhlam",
            "BrachyCyc: DIHYDROLIPOAMIDE",
            "KEGG: C00579",
            "MetaCyc: DIHYDROLIPOAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.68,
        "deltagerr": 1.74,
        "formula": "C8H17NOS2",
        "id": "cpd00449",
        "inchikey": "VLYUGYAKYZETRF-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Dihydrolipoamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.82;1:9:10.45;1:11:17.13",
        "pkb": "1:12:-1.38",
        "smiles": "NC(=O)CCCC[C@@H](S)CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dms",
        "abstract_compound": null,
        "aliases": [
            "Name: DMS; Dimethyl sulfide; Methyl sulfide; Methyl thioether; dimethyl sulfide; dimethyl sulphide; dimethylsulfide; dimethylsulphide; reduced dimethyl sulfoxide",
            "BiGG: dms",
            "BrachyCyc: CPD-7670",
            "ChlamyCyc: CPD-7670",
            "KEGG: C00580",
            "MetaCyc: CPD-7670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.41,
        "deltagerr": 1.36,
        "formula": "C2H6S",
        "id": "cpd00450",
        "inchikey": "QMMFVYPAHWMCMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Methyl sulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CSC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycocyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycocyamine; Guanidinoacetate; Guanidinoacetic acid; Guanidoacetic acid; N-Amidinoglycine; N-amidinoglycine; glycine, N-(aminoiminomethyl)-; glycocyamine; guanidinoacetate; guanidinoacetic acid",
            "BiGG: gudac",
            "ChlamyCyc: GUANIDOACETIC_ACID",
            "KEGG: C00581",
            "MetaCyc: GUANIDOACETIC_ACID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.97,
        "deltagerr": 1.62,
        "formula": "C3H7N3O2",
        "id": "cpd00451",
        "inchikey": "BPMFZUMJYQTVII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "Glycocyamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.37",
        "pkb": "1:5:-3.10;1:7:12.24",
        "smiles": "NC(=[NH2+])NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phaccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenylacetyl coenzyme A; Phenylacetyl-CoA; phenylacetate-CoA; phenylacetyl-CoA",
            "AlgaGEM: S_Phenylacetyl_45_CoA_c",
            "BiGG: phaccoa",
            "EcoCyc: CPD-207",
            "KEGG: C00582",
            "MetaCyc: CPD-207"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -367.18,
        "deltagerr": 2.02,
        "formula": "C29H38N7O17P3S",
        "id": "cpd00452",
        "inchikey": "ZIGIFDRJFZYEEQ-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 882.0,
        "name": "Phenylacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12ppd-S",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Propanediol; DL-12-Propanediol; Propane-1,2-diol; Propylene glycol",
            "AlgaGEM: S_Propane_45_1_44_2_45_diol_c",
            "KEGG: C00583",
            "MetaCyc: DL-12-Propanediol",
            "iRS1563: M_C00583_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.76,
        "deltagerr": 0.45,
        "formula": "C3H8O2",
        "id": "cpd00453",
        "inchikey": "DNIAPMSPPWPWGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "1,2-Propanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.00;1:5:14.47",
        "pkb": "1:4:-2.86;1:5:-2.93",
        "smiles": "CC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinoprostone",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E)-(15S)-11,15-dihydroxy-9-oxoprosta-5,13-dienoate; (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate; (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate; (5Z,13E)-(15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate; (5Z,13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate; (5Z,13E)-(15S)-11alpha15-dihydroxy-9-oxoprost-13-enoate; Dinoprostone; PGE2; Prostaglandin E2; Prostglandin E2; dinoprostone; prostaglandin E2; prostglandin E2",
            "AraCyc: 5Z13E-15S-1115-DIHYDROXY-9-OXOPROS",
            "BiGG: prostge2",
            "CornCyc: 5Z13E-15S-1115-DIHYDROXY-9-OXOPROS",
            "KEGG: C00584",
            "MetaCyc: 5Z13E-15S-1115-DIHYDROXY-9-OXOPROS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 169.83,
        "deltagerr": 2.1,
        "formula": "C20H31O5",
        "id": "cpd00454",
        "inchikey": "XEYBRNLFEZDVAW-ARSRFYASSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Dinoprostone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.69;1:16:17.68;1:23:4.30",
        "pkb": "1:8:-7.48;1:10:-2.93;1:16:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dglc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-DEOXY-D-GLUCOSE; 2-Deoxy-D-arabino-hexose; 2-Deoxy-D-glucose; 2-deoxy-D-glucose; 2-deoxyglucose; D-arabino-2-Deoxyhexose",
            "BiGG: 2dglc",
            "EcoCyc: 2-DEOXY-D-GLUCOSE",
            "KEGG: C00586",
            "MetaCyc: 2-DEOXY-D-GLUCOSE",
            "SoyCyc: 2-DEOXY-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.23,
        "deltagerr": 0.35,
        "formula": "C6H12O5",
        "id": "cpd00455",
        "inchikey": "PMMURAAUARKVCB-CERMHHMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2-Deoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.17;1:8:14.51;1:10:15.16;1:11:12.29",
        "pkb": "1:3:-4.37;1:6:-3.61;1:8:-2.98;1:10:-3.25;1:11:-3.95",
        "smiles": "OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxybenzoate; 3-Hydroxybenzoic acid; 3-hydroxybenzoate; 3-hydroxybenzoic acid; m-Hydroxybenzoic acid; m-hydroxybenzoate",
            "KEGG: C00587",
            "MetaCyc: 3-HYDROXYBENZOATE",
            "PlantCyc: 3-HYDROXYBENZOATE",
            "RiceCyc: 3-HYDROXYBENZOATE",
            "TS_Athaliana: met44_c; met44_p; met44_r"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.42,
        "deltagerr": 0.64,
        "formula": "C7H5O3",
        "id": "cpd00456",
        "inchikey": "IJFXRHURBJZNAO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "3-Hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.84;1:10:9.55",
        "pkb": "1:10:-6.01",
        "smiles": "O=C([O-])c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cholp",
        "abstract_compound": null,
        "aliases": [
            "Name: Choline phosphate; O-Phosphocholine; O-phosphocholine; Phosphocholine; Phosphorylcholine; choline-phosphate; phosphocholine; phosphoryl-choline",
            "AraCyc: PHOSPHORYL-CHOLINE",
            "BiGG: cholp",
            "BrachyCyc: PHOSPHORYL-CHOLINE",
            "KEGG: C00588",
            "MetaCyc: PHOSPHORYL-CHOLINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -200.31,
        "deltagerr": 1.97,
        "formula": "C5H13NO4P",
        "id": "cpd00457",
        "inchikey": "YHHSONZFOIEMCP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:1.15;1:10:6.18",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "confrl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ol; 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol; 4-(3-hydroxy-1-propenyl)-2-methoxyphenol; 4-hydroxy-3-methoxycinnamyl alcohol; Coniferol; Coniferyl alcohol; E-coniferyl alcohol; coniferol; coniferyl alcohol; gamma-hydroxyisoeugenol; trans-Coniferyl alcohol",
            "AraCyc: CONIFERYL-ALCOHOL",
            "BiGG: confrl",
            "BrachyCyc: CONIFERYL-ALCOHOL",
            "KEGG: C00590",
            "MetaCyc: CONIFERYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.06,
        "deltagerr": 1.17,
        "formula": "C10H12O3",
        "id": "cpd00458",
        "inchikey": "JMFRWRFFLBVWSI-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Coniferol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.98;1:13:15.62",
        "pkb": "1:7:-4.89;1:9:-5.09;1:13:-2.53",
        "smiles": "COc1cc(/C=C/CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acylneuraminate",
            "KEGG: C00591"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15NO9R",
        "id": "cpd00459",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "N-Acylneuraminate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.81;1:9:12.90;1:11:14.64;1:14:11.11;1:16:14.06;1:19:2.54;1:21:15.71",
        "pkb": "1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.52;1:18:1.67;1:21:-2.97",
        "smiles": "*C(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2saa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Sulfoacetaldehyde; 2-oxo-ethanesulfonate; 2-sulfoacetaldehyde; Sulfoacetaldehyde; sulfoacetaldehyde",
            "BiGG: 2saa",
            "KEGG: C00593",
            "MetaCyc: SULFOACETALDEHYDE",
            "PoplarCyc: SULFOACETALDEHYDE",
            "SoyCyc: SULFOACETALDEHYDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -152.53,
        "deltagerr": 0.76,
        "formula": "C2H3O4S",
        "id": "cpd00460",
        "inchikey": "JTJIXCMSHWPJJE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "Sulfoacetaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.82;1:4:-1.69",
        "pkb": "1:7:-7.38",
        "smiles": "O=CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "op4en",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-2-hydroxypenta-2,4-dienoate; 2-Hydroxy-2,4-pentadienoate; 2-Hydroxypenta-2,4-dienoate; 2-Oxopent-4-enoate; 2-hydroxy-2,4-pentadienoate; 2-hydroxy-2,4-pentadienoic acid; 2-hydroxypent-2,4-dienoate; 2-hydroxypenta-2,4-dienoate; HPD; Oxopent-4-enoate; cis-2-Hydroxypenta-2,4-dienoate; cis-2-hydroxypenta-2,4-dienoate",
            "BiGG: chpd; op4en",
            "EcoCyc: CPD-6761",
            "KEGG: C00596",
            "MetaCyc: CPD-6761",
            "iAF1260: op4en"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.75,
        "deltagerr": 0.43,
        "formula": "C5H5O3",
        "id": "cpd00461",
        "inchikey": "VHTQQDXPNUTMNB-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "Oxopent-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.63;1:6:12.17",
        "pkb": "1:6:-5.94",
        "smiles": "C=C/C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholestenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Cholesten-3-one; 4-cholesten-3-one; 4-cholestene-3-one; Cholest-4-en-3-one; Cholestenone; cholest-4-en-3-one; cholestenone",
            "KEGG: C00599",
            "MetaCyc: CPD-323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.58,
        "deltagerr": 6.9,
        "formula": "C27H44O",
        "id": "cpd00463",
        "inchikey": "NYOXRYYXRWJDKP-GYKMGIIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Cholestenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52",
        "pkb": "1:15:-4.82",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pacald",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylacetaldehyde; PAA; Phenylacetaldehyde; alpha-Tolualdehyde; alpha-tolualdehyde; hyacinthin; phenylacetaldehyde; phenylethanal",
            "AraCyc: PHENYLACETALDEHYDE",
            "BiGG: pacald",
            "BrachyCyc: PHENYLACETALDEHYDE",
            "KEGG: C00601",
            "MetaCyc: PHENYLACETALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.46,
        "deltagerr": 0.64,
        "formula": "C8H8O",
        "id": "cpd00464",
        "inchikey": "DTUQWGWMVIHBKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "alpha-Tolualdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.76",
        "pkb": "1:9:-7.05",
        "smiles": "O=CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urdglyc",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Ureidoglycolate; (-)-ureidoglycolate; (2S)-(carbamoylamino)(hydroxy)acetate; (S)-(-)-ureidoglycolate; (S)-Ureidoglycolate; (S)-ureidoglycolate; S-(-)-ureidoglycolate; S-ureidoglycolate; ureidoglycolate",
            "AraCyc: CPD-1091",
            "BiGG: urdglyc",
            "BrachyCyc: CPD-1091",
            "KEGG: C00603; C05241",
            "MetaCyc: CPD-1091"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.73,
        "deltagerr": 0.89,
        "formula": "C3H5N2O4",
        "id": "cpd00465",
        "inchikey": "NWZYYCVIOKVTII-SFOWXEAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Ureidoglycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.09;1:7:15.67;1:8:2.94",
        "pkb": "1:6:-3.82;1:7:-4.44",
        "smiles": "NC(=O)N[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Phenanthroline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,10-Phenanthroline; 1,10-fenanthroline; 1,10-o-phenanthroline; 1,10-phenanthroline; 2-phenanthroline; beta-phenanthroline; o-Phenanthroline; o-phenanthroline; orthophenanthroline",
            "AraCyc: O-PHENANTHROLINE",
            "CornCyc: O-PHENANTHROLINE",
            "EcoCyc: O-PHENANTHROLINE",
            "KEGG: C00604",
            "MetaCyc: O-PHENANTHROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.1,
        "deltagerr": 1.94,
        "formula": "C12H8N2",
        "id": "cpd00466",
        "inchikey": "DGEZNRSVGBDHLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "o-Phenanthroline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:4.80;1:6:0.42",
        "smiles": "c1cnc2c(c1)ccc1cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3sala",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Sulfino-L-alanine; 3-Sulfinoalanine; 3-Sulphino-L-alanine; 3-sulfino-L-alanine; 3-sulfinoalanine; 3-sulphino-L-alanine; L-Cysteinesulfinic acid; L-cysteine sulfinate; L-cysteinesulfinic acid; cysteine sulfinate; cysteine sulphinate; cysteine-sulfinate; cysteine-sulfinic acid",
            "BiGG: 3sala",
            "BrachyCyc: 3-SULFINOALANINE",
            "ChlamyCyc: 3-SULFINOALANINE",
            "KEGG: C00606",
            "MetaCyc: 3-SULFINOALANINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO4S",
        "id": "cpd00467",
        "inchikey": "ADVPTQAUNPRNPO-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3-Sulfinoalanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:1.12;1:8:1.99",
        "pkb": "1:4:9.09",
        "smiles": "[NH3+][C@@H](CS(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyribonucleotide",
            "KEGG: C00608"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR",
        "id": "cpd00468",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Deoxyribonucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.24;1:4:6.27;1:11:14.07",
        "pkb": "1:9:-4.13;1:11:-3.20",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyllactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyllactosamine; N-acetyllactosamine; beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine; beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosamine; beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine; beta-D-galactosyl-1,4-N-acetyl-D-glucosamine; beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine; type 2 core",
            "KEGG: C00611; G00246",
            "MaizeCyc: BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE",
            "MetaCyc: BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.75,
        "deltagerr": 0.75,
        "formula": "C14H25NO11",
        "id": "cpd00469",
        "inchikey": "KFEUJDWYNGMDBV-RPHKZZMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "N-Acetyllactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.69;1:11:15.18;1:12:12.85;1:15:11.50;1:19:12.23;1:24:14.28;1:25:13.27;1:26:14.71",
        "pkb": "1:8:-3.52;1:11:-2.98;1:15:-4.23;1:19:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1aspmd",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-Acetylspermidine; N1-acetylspermidine; an N-acetylspermidine",
            "AraCyc: CPD-568",
            "BiGG: N1aspmd",
            "BrachyCyc: CPD-568",
            "KEGG: C00612",
            "MetaCyc: CPD-568"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 190.14,
        "deltagerr": 1.51,
        "formula": "C9H23N3O",
        "id": "cpd00470",
        "inchikey": "MQTAVJHICJWXBR-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "N1-Acetylspermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.53",
        "pkb": "1:2:10.67;1:12:-1.47;1:13:10.01",
        "smiles": "CC(=O)NCCC[NH2+]CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3-sulfate; quercetin 3-sulfate",
            "AraCyc: CPD-1822",
            "BrachyCyc: CPD-1822",
            "KEGG: C00616",
            "MaizeCyc: CPD-1822",
            "MetaCyc: CPD-1822"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -291.58,
        "deltagerr": 2.79,
        "formula": "C15H8O10S",
        "id": "cpd00471",
        "inchikey": "DNAYVNOVGHZZLH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Quercetin 3-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:-2.49;1:23:7.86;1:24:8.64;1:25:6.36;1:26:12.08",
        "pkb": "1:4:-5.46;1:11:-9.06;1:23:-6.40;1:24:-6.74;1:25:-7.70;1:26:-6.32",
        "smiles": "O=c1c(OS(=O)(=O)[O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udpgalur",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-galacturonate; UDP-D-galacturonic acid; UDP-alpha-D-galacturonate; UDP-galacturonate; UDPgalacturonate",
            "AraCyc: UDP-D-GALACTURONATE",
            "BiGG: udpgalur",
            "BrachyCyc: UDP-D-GALACTURONATE",
            "KEGG: C00617; G11110",
            "MetaCyc: UDP-D-GALACTURONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -610.94,
        "deltagerr": 1.29,
        "formula": "C15H19N2O18P2",
        "id": "cpd00472",
        "inchikey": "HDYANYHVCAPMJV-GXNRKQDOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "UDPgalacturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.82;1:10:9.70;1:20:2.91;1:24:1.72;1:29:19.49;1:31:12.19;1:35:13.44;1:36:3.56",
        "pkb": "1:9:-3.79;1:31:-3.96;1:35:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3dhguln",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydro-L-gulonate; 3-dehydro-L-gulonate; 3-keto-L-gulonate",
            "BiGG: 3dhguln",
            "EcoCyc: 3-KETO-L-GULONATE",
            "KEGG: C00618",
            "MetaCyc: 3-KETO-L-GULONATE",
            "iAF1260: 3dhguln"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.06,
        "deltagerr": 0.3,
        "formula": "C6H9O7",
        "id": "cpd00473",
        "inchikey": "WTAHRPBPWHCMHW-LWKDLAHASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "3-Dehydro-L-gulonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.69;1:8:3.16;1:11:12.03;1:12:14.07;1:13:12.72",
        "pkb": "1:1:-2.98;1:10:-8.80;1:11:-3.99;1:12:-3.56;1:13:-4.60",
        "smiles": "O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-delta4-steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-delta4-steroid",
            "KEGG: C00619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.85,
        "deltagerr": 6.94,
        "formula": "C19H28O",
        "id": "cpd00474",
        "inchikey": "MSEZLHAVPJYYIQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "3-Oxo-delta4-steroid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.52",
        "pkb": "1:17:-4.82",
        "smiles": "CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "r1p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribose 1-phosphate; D-ribose-1-phosphate; Ribose 1-phosphate; alpha-D-Ribose 1-phosphate; alpha-D-Ribose1-phosphate; alpha-D-ribofuranose 1-phosphate; alpha-D-ribose-1-phosphate; alpha-D-ribose-1P; ribose-1-phosphate",
            "AraCyc: RIBOSE-1P",
            "BiGG: r1p",
            "BrachyCyc: RIBOSE-1P",
            "KEGG: C00620",
            "MetaCyc: RIBOSE-1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -292.14,
        "deltagerr": 0.35,
        "formula": "C5H9O8P",
        "id": "cpd00475",
        "inchikey": "YXJDFQJKERBOBM-TXICZTDVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Ribose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.29;1:9:13.83;1:11:1.16;1:12:6.22;1:14:14.77",
        "pkb": "1:3:-4.40;1:6:-3.96;1:9:-3.68;1:14:-2.98",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acglu",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-glutamate; N-Acetyl-L-glutamic acid; N-acetyl-L-glutamate; N-acetyl-L-glutamic acid; NAG; acetyl-L-glu; acetyl-L-glutamate",
            "AraCyc: ACETYL-GLU",
            "BiGG: acglu",
            "BrachyCyc: ACETYL-GLU",
            "KEGG: C00624",
            "MetaCyc: ACETYL-GLU"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -106.83,
        "deltagerr": 0.77,
        "formula": "C7H9NO5",
        "id": "cpd00477",
        "inchikey": "RFMMMVDNIPUKGG-YFKPBYRVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "N-Acetyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.29;1:7:3.43;1:9:15.41",
        "pkb": "1:13:-1.80",
        "smiles": "CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pdx5p",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridoxine 5'-phosphate; Pyridoxine 5-phosphate; Pyridoxine phosphate; Pyridoxol 5'-phosphate; [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate; pyridoxine 5'-phosphate; pyridoxine 5-phosphate; pyridoxine phosphate; pyridoxine-5'-phosphate; pyridoxine-5-phosphate; pyridoxine-5P; pyridoxine-P; pyridoxine-phosphate; pyridoxol 5'-phosphate; pyridoxol-5'-phosphate",
            "AraCyc: PYRIDOXINE-5P",
            "BiGG: pdx5p",
            "BrachyCyc: PYRIDOXINE-5P",
            "KEGG: C00627",
            "MetaCyc: PYRIDOXINE-5P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -191.72,
        "deltagerr": 0.89,
        "formula": "C8H10NO6P",
        "id": "cpd00478",
        "inchikey": "WHOMFKWHIQZTHY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Pyridoxine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.40;1:11:14.84;1:14:1.74;1:15:6.80",
        "pkb": "1:7:5.55;1:10:-5.11;1:11:-3.04",
        "smiles": "Cc1ncc(COP(=O)([O-])[O-])c(CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-DHBA; 2,5-Dihydroxybenzoate; 2,5-Dihydroxybenzoic acid; 2,5-dihydroxybenzoate; 2,5-dihydroxybenzoic acid; 2,5-dioxybenzoic acid; 3,6-dihydroxybenzoic acid; 5-hydroxysalicylate; 5-hydroxysalicylic acid; Gentisate; Gentisic acid; Hydroquinonecarboxylic acid; gentisate; gentisic acid; hydroquinonecarboxylic acid",
            "AraCyc: CPD-633",
            "EcoCyc: CPD-633",
            "KEGG: C00628",
            "MetaCyc: CPD-633",
            "PlantCyc: CPD-633"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.66,
        "deltagerr": 1.02,
        "formula": "C7H5O4",
        "id": "cpd00479",
        "inchikey": "WXTMDXOMEHJXQO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Gentisate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.52;1:8:2.53;1:11:10.02",
        "pkb": "1:6:-6.21;1:11:-5.93",
        "smiles": "O=C([O-])c1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dhglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-D-gluconate; 2-Dehydro-D-gluconic acid; 2-Keto-D-gluconic acid; 2-dehydro-D-gluconate; 2-keto-D-gluconate; alpha-D-arabino-2-Hexulosonic acid",
            "BiGG: 2dhglcn",
            "EcoCyc: CPD-377",
            "KEGG: C06473",
            "MetaCyc: CPD-377",
            "iAF1260: 2dhglcn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.76,
        "deltagerr": 0.76,
        "formula": "C6H9O7",
        "id": "cpd00480",
        "inchikey": "VBUYCZFBVCCYFD-JJYYJPOSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "2-Dehydro-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.79;1:8:2.67;1:9:14.66;1:10:12.31;1:13:13.41",
        "pkb": "1:1:-2.97;1:9:-3.69;1:10:-4.07;1:13:-3.52",
        "smiles": "O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ibcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylpropanoyl-CoA; 2-Methylpropionyl-CoA; 2-methylpropanoyl-CoA; 2-methylpropionyl-CoA; Isobutyryl-CoA; M_Isobutyryl_CoA; S-(2-methylpropanoyl)-CoA; isobutanoyl-CoA; isobutyryl-CoA; isobutyryl-coenzyme A",
            "AraCyc: ISOBUTYRYL-COA",
            "BiGG: ibcoa",
            "BrachyCyc: ISOBUTYRYL-COA",
            "KEGG: C00630",
            "MetaCyc: ISOBUTYRYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -399.39,
        "deltagerr": 1.95,
        "formula": "C25H38N7O17P3S",
        "id": "cpd00481",
        "inchikey": "AEWHYWSPVRZHCT-NDZSKPAWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "Isobutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2pg",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-P-D-glycerate; 2-Phospho-(R)-glycerate; 2-Phospho-D-glycerate; 2-phospho-(D)-glycerate; 2-phospho-(R)-glycerate; 2-phospho-D-glycerate; 2-phospho-D-glyceric acid; D-2-phosphoglycerate; D-Glycerate 2-phosphate; D-Glycerate2-phosphate",
            "AraCyc: 2-PG",
            "BiGG: 2pg",
            "BrachyCyc: 2-PG",
            "KEGG: C00631",
            "MetaCyc: 2-PG"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -321.41,
        "deltagerr": 0.2,
        "formula": "C3H4O7P",
        "id": "cpd00482",
        "inchikey": "GXIURPTVHJPJLF-UWTATZPHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "2-Phospho-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.81;1:4:6.00;1:6:19.27;1:9:3.48;1:11:14.73",
        "pkb": "1:11:-3.06",
        "smiles": "O=C([O-])[C@@H](CO)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hanthrn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-hydroxybenzoate; 3-Hydroxyanthranilate; 3-Hydroxyanthranilic acid; 3-hydroxyanthranilate; 3-hydroxyanthranilic acid",
            "BiGG: 3hanthrn",
            "ChlamyCyc: 3-HYDROXY-ANTHRANILATE",
            "CornCyc: 3-HYDROXY-ANTHRANILATE",
            "KEGG: C00632",
            "MetaCyc: 3-HYDROXY-ANTHRANILATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd00483",
        "inchikey": "WJXSWCUQABXPFS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3-Hydroxyanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.59;1:7:1.94;1:11:10.37",
        "pkb": "1:6:4.82;1:11:-6.07",
        "smiles": "Nc1c(O)cccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hbald",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxybenzaldehyde; 4-hydroxybenzaldehyde; p-Hydroxybenzaldehyde; p-hydroxybenzaldehyde",
            "AraCyc: 4-HYDROXYBENZALDEHYDE",
            "BiGG: 4hbald",
            "CornCyc: 4-HYDROXYBENZALDEHYDE",
            "KEGG: C00633",
            "MetaCyc: 4-HYDROXYBENZALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.67,
        "deltagerr": 0.67,
        "formula": "C7H6O2",
        "id": "cpd00484",
        "inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "p-Hydroxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.32",
        "pkb": "1:7:-7.10;1:9:-7.42",
        "smiles": "O=Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "man1p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannose 1-phosphate; D-Mannose1-phosphate; D-mannose-1-phosphate; alpha-D-Mannose 1-phosphate; alpha-D-mannopyranose 1-phosphate; alpha-D-mannose 1-phosphate; mannose-1-P; mannose-1-phosphate",
            "AraCyc: MANNOSE-1P",
            "BiGG: man1p",
            "BrachyCyc: MANNOSE-1P",
            "KEGG: C00636",
            "MetaCyc: MANNOSE-1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -311.19,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd00485",
        "inchikey": "HXXFSFRBOHSIMQ-RWOPYEJCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Mannose1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.22;1:11:14.42;1:12:1.16;1:13:6.22;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "id3acald",
        "abstract_compound": null,
        "aliases": [
            "Name: (indol-3-yl)acetaldehyde; 1H-indole-3-acetaldehyde; 1H-indole-3-carbaldehyde; 2-(Indol-3-yl)acetaldehyde; 2-(indol-3-yl)acetaldehyde; Indole-3-acetaldehyde; Indoleacetaldehyde; indol-3-acetaldehyde; indole acetaldehyde; indole-3-acetaldehyde; indole-3-carbaldehyde",
            "AraCyc: INDOLE_ACETALDEHYDE",
            "BiGG: id3acald",
            "BrachyCyc: INDOLE_ACETALDEHYDE",
            "KEGG: C00637",
            "MetaCyc: INDOLE_ACETALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.82,
        "deltagerr": 1.02,
        "formula": "C10H9NO",
        "id": "cpd00486",
        "inchikey": "WHOOUMGHGSPMGR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Indoleacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.27;1:10:14.58",
        "pkb": "1:12:-7.05",
        "smiles": "O=CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Higher fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Higher fatty acid; Long-chain fatty acid; Odd-Straight-Chain-234-Sat-FA",
            "KEGG: C00638",
            "MetaCyc: Odd-Straight-Chain-234-Sat-FA"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O2R",
        "id": "cpd00487",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Higher fatty acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:4.29",
        "pkb": "",
        "smiles": "*CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGF2a",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Prostaglandin F2a; (+)-prostaglandin F2a; (5Z,13E)-(15S)-9,11,15-trihydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate; (5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dienoate; (5z,13e)-(15s)-9-alpha,11-alpha,15-trihydroxyprosta-5,13-dienoate; 7-[3, 5-dihydroxy-2-(3-hydroxyl-1-octenyl) cyclopentyl]-5-heptenoic acid; 7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid; 9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid; 9a,11a-PGF2; Amoglandin; Cyclosin; Dinaprost; Dinoprost; Enzaprost; Enzaprost F; PGF2a; Panacelan; Prostaglandin F2; Prostaglandin F2a; Prostaglandin F2alpha; Prostarmon F; Prostin F 2 alpha; Prostin F2 alpha; Protamodin; U 14583; amoglandin; cyclosin; dinaprost; dinoprost; enzaprost; enzaprost F; panacelan; prostaglandin F2; prostaglandin F2alpha; prostarmon F; prostin F2alpha; protamodin",
            "AraGEM: S_Prostaglandin_32_F2alpha_c",
            "BiGG: prostgf2",
            "KEGG: C00639",
            "MetaCyc: 5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY",
            "TS_Athaliana: met176_c; met176_m; met176_p; met176_x"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 185.36,
        "deltagerr": 2.06,
        "formula": "C20H33O5",
        "id": "cpd00488",
        "inchikey": "PXGPLTODNUVGFL-YNNPMVKQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "PGF2a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.22;1:10:14.51;1:16:17.68;1:23:4.36",
        "pkb": "1:8:-2.87;1:10:-2.89;1:16:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hphac",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-hydroxyphenyl)acetate; 4-HPA; 4-Hydroxyphenylacetate; 4-Hydroxyphenylacetic acid; 4-hydroxyphenyl acetate; 4-hydroxyphenylacetate; 4-hydroxyphenylacetic acid; DL-para-hydroxyphenylacetic acid; benzeneacetic acid, 4-hydroxy-; p-hydroxyphenylacetate; p-hydroxyphenylacetic acid",
            "BiGG: 4hoxpac; 4hphac",
            "EcoCyc: 4-HYDROXYPHENYLACETATE",
            "KEGG: C00642",
            "MetaCyc: 4-HYDROXYPHENYLACETATE",
            "iAF692: 4hphac"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.26,
        "deltagerr": 0.65,
        "formula": "C8H7O3",
        "id": "cpd00489",
        "inchikey": "XQXPVVBIMDBYFF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "4-Hydroxyphenylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.00;1:11:9.51",
        "pkb": "1:11:-5.96",
        "smiles": "O=C([O-])Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-L-tryptophan; Oxitriptan",
            "AlgaGEM: S_5_45_Hydroxy_45_L_45_tryptophan_c",
            "BiGG: 5htrp",
            "KEGG: C00643",
            "iRS1563: M_C00643_c",
            "iRS1597: C00643_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.09,
        "deltagerr": 1.2,
        "formula": "C11H12N2O3",
        "id": "cpd00490",
        "inchikey": "LDCYZAJDBXYCGN-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "5-Hydroxy-L-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.34;1:10:9.80;1:15:2.15",
        "pkb": "1:10:-5.51;1:13:9.18",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glucitol 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucitol 6-phosphate; D-Sorbitol 6-phosphate; D-glucitol 6-phosphate; D-sorbitol 6-phosphate; D-sorbitol-6-phosphate; Sorbitol 6-phosphate; glucitol-6-phosphate; sorbitol 6-phosphate; sorbitol-6-phosphate",
            "BiGG: sbt6p",
            "EcoCyc: D-SORBITOL-6-P",
            "KEGG: C01096",
            "MetaCyc: D-SORBITOL-6-P",
            "PlantCyc: D-SORBITOL-6-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -302.71,
        "deltagerr": 0.44,
        "formula": "C6H13O9P",
        "id": "cpd00491",
        "inchikey": "GACTWZZMVMUKNG-SLPGGIOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd00804",
        "mass": 261.0,
        "name": "D-glucitol 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.08;1:9:14.25;1:10:13.40;1:11:12.59;1:12:15.87;1:14:1.49;1:16:6.52",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.54",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acmana",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2-deoxy-D-mannose; N-Acetyl-D-mannosamine; N-acetyl-D-mannosamine",
            "BiGG: acmana",
            "KEGG: C00645",
            "MetaCyc: N-acetyl-D-mannosamine",
            "iAF1260: acmana",
            "iAF692: acmana"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -212.63,
        "deltagerr": 1.63,
        "formula": "C8H15NO6",
        "id": "cpd00492",
        "inchikey": "OVRNDRQMDRJTHS-ZTVVOAFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-D-mannosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.29;1:7:11.60;1:9:13.45;1:11:14.92;1:12:12.81",
        "pkb": "1:5:-3.52;1:6:-4.53;1:7:-4.23;1:9:-3.63;1:11:-2.98;1:15:-1.57",
        "smiles": "CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyam5p",
        "abstract_compound": null,
        "aliases": [
            "Name: PMP; Pyridoxamine 5'-phosphate; Pyridoxamine 5-phosphate; Pyridoxamine phosphate; pyridoxamine 5'-phosphate; pyridoxamine phosphate",
            "AraCyc: PYRIDOXAMINE-5P",
            "BiGG: pyam5p",
            "BrachyCyc: PYRIDOXAMINE-5P",
            "KEGG: C00647",
            "MetaCyc: PYRIDOXAMINE-5P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.85,
        "deltagerr": 0.94,
        "formula": "C8H12N2O5P",
        "id": "cpd00493",
        "inchikey": "ZMJGSOSNSPKHNH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Pyridoxamine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.86;1:14:1.74;1:15:6.74",
        "pkb": "1:7:3.77;1:10:-6.39;1:11:9.91",
        "smiles": "Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile; 4-Hydroxymandelonitrile; 4-hydroxybenzaldehyde cyanonhydrin; alpha,4-dihydroxybenzeneacetonitrile; p-hydroxymandelonitrile; para-hydroxymandelonitrile",
            "KEGG: C00650",
            "MetaCyc: CPD-12889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.8,
        "deltagerr": 5.0,
        "formula": "C8H7NO2",
        "id": "cpd00494",
        "inchikey": "HOOOPXDSCKBLFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "4-Hydroxymandelonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.46;1:8:11.97;1:11:9.46",
        "pkb": "1:8:-4.20;1:11:-5.96",
        "smiles": "N#CC(O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylene-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylene-L-glutamate; 4-methylene-L-glutamate",
            "KEGG: C00651",
            "MetaCyc: CPD-1774"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.71,
        "deltagerr": 0.42,
        "formula": "C6H8NO4",
        "id": "cpd00495",
        "inchikey": "RCCMXKJGURLWPB-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "4-Methylene-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.93;1:7:4.20",
        "pkb": "1:11:9.48",
        "smiles": "C=C(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dara14lac",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Arabinono-1,4-lactone; D-arabinono-1,4-lactone",
            "BiGG: Dara14lac",
            "BrachyCyc: CPD-356",
            "KEGG: C00652",
            "MaizeCyc: CPD-356",
            "MetaCyc: CPD-356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.78,
        "deltagerr": 0.46,
        "formula": "C5H8O5",
        "id": "cpd00496",
        "inchikey": "CUOKHACJLGPRHD-JJYYJPOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "D-Arabinono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.66;1:8:14.73;1:9:11.63",
        "pkb": "1:6:-3.73;1:8:-2.99;1:9:-4.26;1:10:-7.45",
        "smiles": "O=C1O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xmp",
        "abstract_compound": null,
        "aliases": [
            "Name: (9-D-Ribosylxanthine)-5'-phosphate; (9-D-ribosylxanthine) 5'-phosphate; (9-D-ribosylxanthine)-5'-phosphate; 9-(5-phospho-beta-D-ribosyl)xanthine; XMP; Xanthosine 5'-phosphate; Xanthosine5-phosphate; Xanthylic acid; xanthosine 5'-phosphate; xanthosine 5-phosphate; xanthosine-5'-P; xanthosine-5'-phosphate; xanthosine-5-P; xanthosine-5-phosphate",
            "AraCyc: XANTHOSINE-5-PHOSPHATE",
            "BiGG: xmp",
            "BrachyCyc: XANTHOSINE-5-PHOSPHATE",
            "KEGG: C00655",
            "MetaCyc: XANTHOSINE-5-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -243.0,
        "deltagerr": 0.78,
        "formula": "C10H11N4O9P",
        "id": "cpd00497",
        "inchikey": "DCTLYFZHFGENCW-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "XMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.16;1:12:9.03;1:17:12.46;1:19:13.98;1:22:1.26;1:23:6.25",
        "pkb": "1:7:0.07;1:10:-4.68;1:17:-3.85;1:19:-3.67",
        "smiles": "O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ahbut",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Aceto-2-hydroxybutanoate; (S)-2-Hydroxy-2-ethyl-3-oxobutanoate; (S)-2-aceto-2-hydroxy-butyrate; (S)-2-aceto-2-hydroxybutanoate; (S)-2-hydroxy-2-ethyl-3-oxobutanoate; 2-Aceto-2-hydroxybutanoate; 2-aceto-2-hydroxy-butanoate; 2-aceto-2-hydroxy-butyrate; S-2-Aceto-2-hydroxybutanoate; acetohydroxybutanoate; acetohydroxybutyrate; alpha-aceto-alpha-hydroxybutyrate",
            "AraCyc: 2-ACETO-2-HYDROXY-BUTYRATE",
            "BiGG: 2ahbut",
            "BrachyCyc: 2-ACETO-2-HYDROXY-BUTYRATE",
            "KEGG: C00659; C06006",
            "MetaCyc: 2-ACETO-2-HYDROXY-BUTYRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.98,
        "deltagerr": 0.41,
        "formula": "C6H9O4",
        "id": "cpd00498",
        "inchikey": "VUQLHQFKACOHNZ-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd19045",
        "mass": 145.0,
        "name": "2-Aceto-2-hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.23;1:6:18.10;1:8:3.60",
        "pkb": "1:5:-4.67;1:7:-8.15",
        "smiles": "CC[C@](O)(C(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g16bp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucose 1,6-biphosphate; D-Glucose 1,6-bisphosphate; D-glucose 1,6-biphosphate; D-glucose-1,6-biphosphate; alpha-D-Glucose 1,6-biphosphate; alpha-D-Glucose 1,6-bisphosphate; alpha-D-glucopyranose 1,6-bisphosphate; alpha-D-glucopyranose, 1,6-bis(dihydrogen phosphate); alpha-D-glucose 1,6-P2; alpha-D-glucose-1,6-P2; alpha-glucose 1,6-bisphosphate; alpha-glucose-1,6-bisphosphate; glucose-1,6-bisphosphate; glucose-1,6-diphosphate",
            "AraCyc: ALPHA-GLUCOSE-16-BISPHOSPHATE",
            "CornCyc: ALPHA-GLUCOSE-16-BISPHOSPHATE",
            "EcoCyc: ALPHA-GLUCOSE-16-BISPHOSPHATE",
            "KEGG: C00660; C01231",
            "MetaCyc: ALPHA-GLUCOSE-16-BISPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -526.07,
        "deltagerr": 0.76,
        "formula": "C6H10O12P2",
        "id": "cpd00499",
        "inchikey": "RWHOZGRAXYWRNX-VFUOTHLCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "D-glucose-1,6-biphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.89;1:4:5.93;1:10:12.22;1:13:14.74;1:15:13.22;1:18:1.49;1:19:6.54",
        "pkb": "1:8:-4.40;1:10:-3.96;1:13:-3.68;1:15:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g1p-B",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucose 1-phosphate; beta-D-glucopyranose 1-phosphate; beta-D-glucose 1-phosphate",
            "AraCyc: CPD-448",
            "BiGG: g1p_B",
            "BrachyCyc: CPD-448",
            "KEGG: C00663",
            "MetaCyc: CPD-448"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -311.19,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd00501",
        "inchikey": "HXXFSFRBOHSIMQ-DVKNGEFBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "beta-D-Glucose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.22;1:11:14.42;1:12:1.16;1:13:6.22;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Formiminotetrahydrofolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Formimidoyltetrahydrofolate; 5-Formiminotetrahydrofolate; 5-formimino-THF; 5-formiminotetrahydrofolate; CPD-671; n5-formimino-THF; n5-formiminotetrahydrofolate",
            "BiGG: 5forthf",
            "BrachyCyc: CPD-671",
            "KEGG: C00664",
            "MetaCyc: CPD-671",
            "RiceCyc: CPD-671"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -106.95,
        "deltagerr": 3.24,
        "formula": "C20H22N8O6",
        "id": "cpd00502",
        "inchikey": "YCWUVLPMLLBDCU-STQMWFEESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "5-Formiminotetrahydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.80;1:12:17.31;1:14:19.96;1:28:3.86;1:32:3.07",
        "pkb": "1:3:-1.09;1:12:-3.91;1:14:2.08;1:34:6.03",
        "smiles": "N=CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "f26bp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructose 2,6-bisphosphate; beta-D-Fructose 2,6-bisphosphate; beta-D-fructose 2,6-bisphosphate; fru 2,6-P2; fructose 2,6-diphosphate",
            "AraCyc: CPD-535",
            "BiGG: f26bp",
            "BrachyCyc: CPD-535",
            "KEGG: C00665",
            "MetaCyc: CPD-535"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -521.26,
        "deltagerr": 0.68,
        "formula": "C6H10O12P2",
        "id": "cpd00503",
        "inchikey": "YXWOAJXNVLXPMU-ZXXMMSQZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "D-Fructose 2,6-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.10;1:10:13.43;1:11:14.07;1:13:0.68;1:14:5.74;1:18:1.37;1:19:6.41",
        "pkb": "1:3:-4.43;1:7:-4.05;1:10:-3.47;1:11:-3.69",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26dap-LL",
        "abstract_compound": null,
        "aliases": [
            "Name: L,L-2,6-diaminoheptanedioate; L,L-2,6-diaminopimelate; L,L-A2pm; L,L-DAP; L,L-diaminopimelate; LL-2,6-Diaminoheptanedioate; LL-2,6-Diaminopimelate; LL-2,6-Diaminopimelic acid; LL-2-6-Diaminoheptanedioate",
            "AraCyc: LL-DIAMINOPIMELATE",
            "BiGG: 26dap_LL",
            "BrachyCyc: LL-DIAMINOPIMELATE",
            "KEGG: C00666",
            "MetaCyc: LL-DIAMINOPIMELATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.65,
        "deltagerr": 0.71,
        "formula": "C7H14N2O4",
        "id": "cpd00504",
        "inchikey": "GMKMEZVLHJARHF-WHFBIAKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "LL-2,6-Diaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.85;1:12:2.59",
        "pkb": "1:4:9.83;1:11:9.23",
        "smiles": "[NH3+][C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glucys",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-L-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; L-gamma-glutamylcysteine; gamma-Glu-Cys; gamma-Glutamylcysteine; gamma-L-Glutamyl-L-cysteine; gamma-L-glutamyl-L-cysteine; gamma-L-glutamylcysteine; gamma-glutamylcysteine",
            "AraCyc: L-GAMMA-GLUTAMYLCYSTEINE",
            "BiGG: glucys",
            "BrachyCyc: L-GAMMA-GLUTAMYLCYSTEINE",
            "KEGG: C00669",
            "MetaCyc: L-GAMMA-GLUTAMYLCYSTEINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.24,
        "deltagerr": 0.87,
        "formula": "C8H13N2O5S",
        "id": "cpd00506",
        "inchikey": "RITKHVBHSGLULN-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "gamma-Glutamylcysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.60;1:9:3.78;1:12:1.91;1:16:10.12",
        "pkb": "1:10:-1.86;1:11:9.24",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g3pc",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycerophosphocholine; L-1-glycero-3-phosphocholine; L-1-glycero-phosphorylcholine; glycero-phosphocholine; glycerophosphocholine; sn-3-GPC; sn-Glycero-3-phosphocholine; sn-glycero-3-Phosphocholine; sn-glycero-3-phosphocholine",
            "AraCyc: L-1-GLYCERO-PHOSPHORYLCHOLINE",
            "BiGG: g3pc",
            "BrachyCyc: L-1-GLYCERO-PHOSPHORYLCHOLINE",
            "KEGG: C00670",
            "MetaCyc: L-1-GLYCERO-PHOSPHORYLCHOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -254.99,
        "deltagerr": 2.06,
        "formula": "C8H20NO6P",
        "id": "cpd00507",
        "inchikey": "SUHOQUVVVLNYQR-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Glycerophosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:1.86;1:15:13.64;1:16:15.57",
        "pkb": "1:15:-3.39;1:16:-2.97",
        "smiles": "C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mop",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Methyl-2-oxopentanoate; (3S)-3-Methyl-2-oxopentanoic acid; (3S)-3-methyl-2-oxopentanoate; (S)-2-oxo-3-methylpentanoate; (S)-3-Methyl-2-oxopentanoate; (S)-3-Methyl-2-oxopentanoic acid; (S)-3-methyl-2-oxopentanoate; (S)-3-methyl-2-oxovalerate; 2-keto-3-methyl-valerate; 2-keto-3-methylvalerate; 2-keto-isoleucine; 2-oxo-3-methylpentanoate; 2-oxo-3-methylvalerate; 3-methyl-2-oxopentanoate; 3MOP; S-3-Methyl-2-oxopentanoate; alpha-keto-beta-methyl-valerate; alpha-keto-methylvalerate",
            "AraCyc: 2-KETO-3-METHYL-VALERATE",
            "BiGG: 3mop",
            "BrachyCyc: 2-KETO-3-METHYL-VALERATE",
            "KEGG: C00671",
            "MetaCyc: 2-KETO-3-METHYL-VALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.07,
        "deltagerr": 0.39,
        "formula": "C6H9O3",
        "id": "cpd00508",
        "inchikey": "JVQYSWDUAOAHFM-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "3MOP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.52",
        "pkb": "1:4:-9.72",
        "smiles": "CC[C@H](C)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dr1p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-D-ribose 1-phosphate; 2-Deoxy-D-ribose1-phosphate; 2-Deoxy-alpha-D-ribose 1-phosphate; 2-deoxy-D-ribose-1-phosphate; 2-deoxy-alpha-D-ribose 1-phosphate; deoxy-D-ribose 1-phosphate; deoxyribose-1-phosphate",
            "AlgaGEM: S_2_45_Deoxy_45_D_45_ribose_32_1_45_phosphate_c",
            "BiGG: 2dr1p",
            "EcoCyc: DEOXY-D-RIBOSE-1-PHOSPHATE",
            "KEGG: C00672",
            "MetaCyc: DEOXY-D-RIBOSE-1-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -252.9,
        "deltagerr": 0.54,
        "formula": "C5H9O7P",
        "id": "cpd00509",
        "inchikey": "KBDKAJNTYKVSEK-VPENINKCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "deoxyribose-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.87;1:10:1.37;1:11:6.43;1:13:14.78",
        "pkb": "1:2:-4.38;1:9:-3.26;1:13:-2.98",
        "smiles": "O=P([O-])([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dr5p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-D-ribose 5-phosphate; 2-Deoxy-D-ribose5-phosphate; deoxyribose-5-phosphate",
            "AlgaGEM: S_2_45_Deoxy_45_D_45_ribose_32_5_45_phosphate_c",
            "AraGEM: S_2_45_Deoxy_45_D_45_ribose_32_5_45_phosphate_c",
            "BiGG: 2dr5p",
            "JP_Creinhardtii_MSB: M_2dr5p_c",
            "KEGG: C00673"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -354.28,
        "deltagerr": 1.18,
        "formula": "C5H9O7P",
        "id": "cpd00510",
        "inchikey": "KKZFLSZAWCYPOC-PYHARJCCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "deoxyribose-5-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.23;1:4:6.26;1:11:14.08;1:13:12.36",
        "pkb": "1:9:-4.37;1:11:-3.26;1:13:-3.95",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstane-3,17-dione; 5alpha-androstane-3,17-dione; Androstanedione; androstane-3,17-dione; androstanedione; dihydroandrostenedione",
            "AraCyc: CPD-342",
            "BiGG: andrstandn",
            "KEGG: C00674",
            "MetaCyc: CPD-342",
            "PlantCyc: CPD-342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.26,
        "deltagerr": 7.19,
        "formula": "C19H28O2",
        "id": "cpd00511",
        "inchikey": "RAJWOBJTTGJROA-WZNAKSSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Androstanedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-7.11;1:21:-7.72",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynucleoside 3'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxy-Ribonucleoside-3P; Deoxynucleoside 3'-phosphate; deoxynucleoside 3'-phosphate",
            "KEGG: C00675",
            "MetaCyc: DEOXYNUCLEOSIDE-3-PHOSPHATE; Deoxy-Ribonucleoside-3P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR",
        "id": "cpd00512",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Deoxynucleoside 3'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.60;1:11:1.18;1:12:6.21",
        "pkb": "1:5:-4.13;1:9:-2.98",
        "smiles": "*[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynucleoside 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxynucleoside 5'-monophosphate; 2'-Deoxynucleoside 5'-phosphate; Deoxynucleoside 5'-phosphate",
            "KEGG: C00676"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR",
        "id": "cpd00513",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Deoxynucleoside 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.24;1:4:6.27;1:11:14.07",
        "pkb": "1:9:-4.13;1:11:-3.20",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynucleoside triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxynucleoside triphosphate",
            "KEGG: C00677"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O12P3R",
        "id": "cpd00514",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Deoxynucleoside triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.07;1:12:3.30;1:16:0.90;1:19:2.53;1:20:7.42",
        "pkb": "1:2:-4.13;1:7:-3.20",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5d4dglcr",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2,3-dihydroxy-5-oxohexanedioate; 2,3-dihydroxy-5-oxo-hexanedioate; 2-keto-L-threo-4,5-dihydroxyadipate; 3-deoxy-(L)-threo-2-hexulosarate; 3-deoxy-2-keto-L-threo-hexarate; 3-deoxy-L-threo-hex-2-ulosarate; 5-Dehydro-4-deoxy-D-glucarate; 5-KDG; 5-dehydro-4-deoxy-D-glucarate; 5-keto-4-deoxy-D-glucarate; GLR; KGR",
            "BiGG: 5dh4dglc",
            "EcoCyc: 5-KETO-4-DEOXY-D-GLUCARATE",
            "KEGG: C00679",
            "MetaCyc: 5-KETO-4-DEOXY-D-GLUCARATE",
            "TS_Athaliana: met177_c; met177_m; met177_p; met177_v"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -206.94,
        "deltagerr": 0.39,
        "formula": "C6H6O7",
        "id": "cpd00515",
        "inchikey": "QUURPCHWPQNNGL-ZAFYKAAXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "5-Dehydro-4-deoxy-D-glucarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.34;1:8:2.50;1:12:13.23;1:13:14.96",
        "pkb": "1:10:-9.71;1:12:-4.22;1:13:-3.35",
        "smiles": "O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26dap-M",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-DAP; D,L-diaminopimelate; D,L-meso-diaminoheptanedioate; M-DAP; meso-1-alpha,epsilon-diaminopimelate; meso-2,6-Diaminoheptanedioate; meso-2,6-Diaminopimelate; meso-2,6-Diaminopimelic acid; meso-2,6-diaminoheptanedioate; meso-2,6-diaminopimelate; meso-2-6-Diaminoheptanedioate; meso-A2pm; meso-Diaminoheptanedioate; meso-diaminoheptanedioate; meso-diaminopimelate",
            "AraCyc: MESO-DIAMINOPIMELATE",
            "BiGG: 26dap__M",
            "BrachyCyc: MESO-DIAMINOPIMELATE",
            "KEGG: C00680",
            "MetaCyc: MESO-DIAMINOPIMELATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.05,
        "deltagerr": 0.71,
        "formula": "C7H14N2O4",
        "id": "cpd00516",
        "inchikey": "GMKMEZVLHJARHF-SYDPRGILSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "meso-2,6-Diaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.85;1:12:2.59",
        "pkb": "1:4:9.83;1:11:9.23",
        "smiles": "[NH3+][C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1ag3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycerol 3-phosphate; 1-oleoyl-lyso-phosphatidic acid; 1-oleoyl-sn-glycerol 3-phosphate; 1-oleyl-2-lyso-phosphatidate; 2-Lysophosphatidate; L-2-lysophosphatidate; LPA; Lysophosphatidate; Lysophosphatidic acid; lysophosphatidic acid; oleoyl lysophosphatidic acid",
            "AraCyc: L-1-LYSOPHOSPHATIDATE",
            "BiGG: 1ag3p_SC",
            "EcoCyc: L-1-LYSOPHOSPHATIDATE",
            "KEGG: C00681",
            "MetaCyc: L-1-LYSOPHOSPHATIDATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 72.14,
        "deltagerr": 1.57,
        "formula": "C21H39O7P",
        "id": "cpd00517",
        "inchikey": "WRGQSWVCFNIUNZ-GDCKJWNLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "1-Acyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.51;1:10:6.53;1:13:13.68",
        "pkb": "1:12:-5.26;1:13:-3.40",
        "smiles": "*C(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hmcnsad",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate; 2-Hydroxymuconate semialdehyde; 2-Hydroxymuconate-6-semialdehyde; 2-Hydroxymuconic semialdehyde; 2-hydroxymuconate semialdehyde; 2-hydroxymuconate-6-semialdehyde; 2-hydroxymuconic semialdehyde; HMS",
            "BiGG: 2hmcnsad",
            "KEGG: C00682",
            "MetaCyc: HYDROXYMUCONATE-SALD",
            "TS_Athaliana: met178_c",
            "iJN746: 2hmcnsad"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.36,
        "deltagerr": 0.55,
        "formula": "C6H5O4",
        "id": "cpd00518",
        "inchikey": "KGLCZTRXNNGESL-WFTYEQLWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "2-Hydroxymuconic semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.69;1:9:3.30",
        "pkb": "1:1:-4.95;1:8:-6.12",
        "smiles": "O=C/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mmcoa-S",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-Methylmalonyl-CoA; (2S)-methyl-malonyl-CoA; (S)-2-Methyl-3-oxopropionyl-CoA; (S)-3-Oxo-2-methylpropanoyl-CoA; (S)-Methylmalonyl-CoA; (S)-Methylmalonyl-coenzyme A; (S)-methylmalonyl-CoA; CH3-malonyl-CoA; D-Methylmalonyl-CoA; D-methylmalonyl-CoA; methyl-malonyl-coenzyme A",
            "BiGG: mmcoa__S",
            "EcoCyc: D-METHYL-MALONYL-COA",
            "KEGG: C00683",
            "MetaCyc: D-METHYL-MALONYL-COA",
            "iAF1260: mmcoa-S"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -508.46,
        "deltagerr": 2.07,
        "formula": "C25H35N7O19P3S",
        "id": "cpd00519",
        "inchikey": "MZFOKIKEPGUZEN-IBNUZSNCSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 863.0,
        "name": "D-methylmalonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:34:0.92;1:35:5.94;1:49:0.83;1:53:3.90",
        "pkb": "1:41:-1.06;1:43:4.92;1:45:-7.46",
        "smiles": "C[C@@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-3-deoxy-L-pentonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-L-arabinonate; 2-Dehydro-3-deoxy-L-pentonate; 2-dehydro-3-deoxy-D-arabinonate; 2-dehydro-3-deoxy-D-pentonate; 2-dehydro-3-deoxy-D-xylonate; 2-keto-3-deoxy-D-arabinonate",
            "KEGG: C00684",
            "MetaCyc: 2-DH-3-DO-D-ARABINONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -117.52,
        "deltagerr": 0.23,
        "formula": "C5H7O5",
        "id": "cpd00520",
        "inchikey": "UQIGQRSJIKIPKZ-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2-Dehydro-3-deoxy-L-pentonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.91;1:7:15.73;1:10:14.15",
        "pkb": "1:7:-2.94;1:9:-9.71;1:10:-3.11",
        "smiles": "O=C([O-])C(=O)C[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtdp4d6dg",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-Dideoxy-4-oxo-dTDP-D-glucose; TDP-4-keto-6-deoxy--alpha-D-glucose; TDP-4-oxo-6-deoxy--alpha-D-glucose; dTDP-4-dehydro-6-deoxy-D-galactose; dTDP-4-dehydro-6-deoxy-D-glucose; dTDP-4-dehydro-6-deoxy-alpha-D-galactose; dTDP-4-dehydro-6-deoxy-alpha-D-glucopyranose; dTDP-4-dehydro-6-deoxy-alpha-D-glucose; dTDP-4-oxo-6-deoxy--alpha-D-glucose; dTDP-4-oxo-6-deoxy-D-glucose; dTDP-4-oxo-6-deoxy-alpha-D-glucose; dTDP-6-deoxy-D-xylo-hexos-4-ulose; dTDP-6-deoxy-alpha-D-xylo-4-hexosulose; dTDP-6-deoxy-alpha-D-xylohex-4-ulose",
            "AraCyc: DTDP-DEOH-DEOXY-GLUCOSE",
            "BiGG: dtdp4d6dg",
            "BrachyCyc: DTDP-DEOH-DEOXY-GLUCOSE",
            "KEGG: C11907",
            "MetaCyc: DTDP-DEOH-DEOXY-GLUCOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -452.65,
        "deltagerr": 1.45,
        "formula": "C16H22N2O15P2",
        "id": "cpd00521",
        "inchikey": "PSXWNITXWWECNY-UCBTUHGZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-4-oxo-6-deoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.10;1:20:3.18;1:24:1.73;1:30:13.28;1:33:11.93",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-4.01;1:33:-4.02",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtdp4d6dm",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-6-deoxy-L-mannose; dTDP-4-dehydro-6-deoxy-alpha-L-mannose; dTDP-4-dehydro-6-deoxy-beta-L-mannose; dTDP-4-dehydro-alpha-L-rhamnose; dTDP-4-dehydro-beta-L-rhamnose; dTDP-4-keto-L-rhamnose; dTDP-4-oxo-6-deoxy-L-mannose; dTDP-4-oxo-6-deoxy-alpha-L-mannose; dTDP-4-oxo-6-deoxy-beta-L-mannose; dTDP-4-oxo-L-rhamnose; dTDP-4-oxo-alpha-L-rhamnose; dTDP-4-oxo-beta-L-rhamnose",
            "AraCyc: DTDP-DEOH-DEOXY-MANNOSE",
            "BiGG: dtdp4d6dm",
            "BrachyCyc: DTDP-DEOH-DEOXY-MANNOSE",
            "KEGG: C00688",
            "MetaCyc: CPD-13980; DTDP-DEOH-DEOXY-MANNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -456.35,
        "deltagerr": 1.46,
        "formula": "C16H22N2O15P2",
        "id": "cpd00522",
        "inchikey": "PSXWNITXWWECNY-LPVGZGSHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd08300",
        "mass": 544.0,
        "name": "dTDP-4-oxo-L-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.10;1:20:3.18;1:24:1.73;1:30:13.28;1:33:11.93",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-4.01;1:33:-4.02",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tre6p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-trehalose-6-phosphate; Trehalose 6-phosphate; alpha,alpha'-Trehalose 6-phosphate; alpha,alpha-D-trehalose 6-phosphate; alpha,alpha-trehalose 6-phosphate; trehalose 6-phosphate; trehalose phosphate",
            "AraCyc: TREHALOSE-6P",
            "BiGG: tre6p",
            "BrachyCyc: TREHALOSE-6P",
            "KEGG: C00689; G09795",
            "MetaCyc: TREHALOSE-6P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -377.22,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd00523",
        "inchikey": "LABSPYBHMPDTEL-LIZSDCNHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Trehalose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.91;1:13:12.99;1:16:12.43;1:17:14.46;1:21:13.49;1:23:15.04;1:25:1.22;1:26:6.25",
        "pkb": "1:8:-3.95;1:13:-3.68;1:16:-3.95;1:17:-3.65;1:21:-3.68;1:23:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ins",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6/3,5-Pentahydroxycyclohexanone; 2-Inosose; 2-inosose; 2-keto-scyllo-inositol; inosose; myo-2-inosose; myo-Inosose; myo-inosose; myo-inosose-2; scyllo-Inosose",
            "BiGG: 2ins",
            "KEGG: C00691",
            "MetaCyc: CPD-14808; MYO-INOSOSE",
            "iAF692: 2ins",
            "iAG612: cbs_75"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.38,
        "deltagerr": 1.76,
        "formula": "C6H10O6",
        "id": "cpd00524",
        "inchikey": "VYEGBDHSGHXOGT-HYFGLKJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "2-Inosose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.27;1:6:14.32;1:8:13.28;1:10:11.86;1:11:12.49",
        "pkb": "1:4:-3.66;1:6:-3.69;1:8:-3.69;1:10:-3.99;1:11:-3.99;1:12:-8.65",
        "smiles": "O=C1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uamag",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate; UDP-N-acetylmuramoyl-L-alanyl-D-glutamate; UDP-N-acetylmuramoyl-L-alanyl-D-glutamate tetraanion; uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamato-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} diphosphate)",
            "AraCyc: UDP-AA-GLUTAMATE",
            "BiGG: uamag",
            "BrachyCyc: UDP-AA-GLUTAMATE",
            "KEGG: C00692",
            "MetaCyc: UDP-AA-GLUTAMATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -570.7,
        "deltagerr": 2.0,
        "formula": "C28H39N5O23P2",
        "id": "cpd00525",
        "inchikey": "OJZCATPXPWFLHF-HPUCEMLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.41;1:14:1.73;1:25:2.97;1:27:11.85;1:36:13.58;1:49:3.54;1:51:9.70;1:56:4.19",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid; 3alpha,7alpha,12alpha-trihydroxy-5-beta-cholanoate; 3alpha,7alpha,12alpha-trihydroxy-5-beta-cholanoic acid; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate; Cholate; Cholic acid; cholate; cholic acid",
            "AraCyc: CHOLATE",
            "BiGG: cholate",
            "ChlamyCyc: CHOLATE",
            "KEGG: C00695",
            "MetaCyc: CHOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd00526",
        "inchikey": "BHQCQFFYRZLCQQ-OELDTZBJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Cholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:28:4.48",
        "pkb": "1:10:-0.73;1:19:-0.16;1:26:-1.47",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin D2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate; (5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate; (5z,13e)-(15s)-9-alpha,15-dihydroxy-11-oxoprosta-5,13-dienoate; PGD2; Prostaglandin D2; prostaglandin D2",
            "AlgaGEM: S__40_5Z_44_13E_41__45__40_15S_41__45_9alpha_44_15_45_Dihydroxy_45_11_45_oxoprosta_45_5_44_13_45_dienoate_c",
            "BiGG: prostgd2",
            "ChlamyCyc: 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O",
            "KEGG: C00696",
            "MetaCyc: 5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 169.83,
        "deltagerr": 2.1,
        "formula": "C20H31O5",
        "id": "cpd00527",
        "inchikey": "BHMBVRSPMRCCGG-OUTUXVNYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Prostaglandin D2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.11;1:8:14.68;1:16:17.75;1:23:4.40",
        "pkb": "1:8:-2.92;1:10:-7.54;1:16:-1.60",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n2",
        "abstract_compound": null,
        "aliases": [
            "Name: N2; Nitrogen; nitrogen; nitrogen molecule",
            "BiGG: n2",
            "BrachyCyc: NITROGEN-MOLECULE",
            "KEGG: C00697",
            "MaizeCyc: NITROGEN-MOLECULE",
            "MetaCyc: NITROGEN-MOLECULE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.47,
        "deltagerr": 0.5,
        "formula": "N2",
        "id": "cpd00528",
        "inchikey": "IJGRMHOSHXDMSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 28.0,
        "name": "N2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xtp",
        "abstract_compound": null,
        "aliases": [
            "Name: XTP; Xanthosine 5'-triphosphate; xanthosine 5' triphosphate",
            "AlgaGEM: S_XTP_c",
            "BiGG: xtp",
            "EcoCyc: XTP",
            "KEGG: C00700",
            "MetaCyc: XTP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -659.82,
        "deltagerr": 0.97,
        "formula": "C10H12N4O15P3",
        "id": "cpd00530",
        "inchikey": "CAEFEWVYEZABLA-UUOKFMHZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 521.0,
        "name": "XTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.16;1:14:12.46;1:15:9.04;1:19:13.98;1:23:3.30;1:27:0.90;1:30:2.53;1:31:7.41",
        "pkb": "1:14:-3.85;1:19:-3.67",
        "smiles": "O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hg2",
        "abstract_compound": null,
        "aliases": [
            "Name: Hg(II); Hg++; Hg2+; Mercuric ion; Mercury (charged +2); Mercury(2+); mercury (II); mercury ion",
            "AraCyc: HG+2",
            "BiGG: hg2",
            "BrachyCyc: HG+2",
            "KEGG: C00703",
            "MetaCyc: HG+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Hg",
        "id": "cpd00531",
        "inchikey": "BQPIGGFYSBELGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Hg2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Hg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o2s",
        "abstract_compound": null,
        "aliases": [
            "Name: O2-; O2.-; Superoxide; Superoxide anion; Superoxideanion; peroxide radical; superoxide; superoxide anion",
            "AraCyc: SUPER-OXIDE",
            "BiGG: o2s",
            "BrachyCyc: SUPER-OXIDE",
            "KEGG: C00704",
            "MetaCyc: SUPER-OXIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.9,
        "deltagerr": 0.5,
        "formula": "O2",
        "id": "cpd00532",
        "inchikey": "OUUQCZGPVNCOIJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 33.0,
        "name": "O2-",
        "notes": [
            "GC"
        ],
        "pka": "1:1:5.80",
        "pkb": "1:1:-6.82",
        "smiles": "[O][O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dcdp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-deoxycytidine diphosphate; 2'-deoxycytidine-5'-diphosphate; dCDP; deoxycytidine-diphosphate",
            "AraCyc: DCDP",
            "BiGG: dcdp",
            "BrachyCyc: DCDP",
            "KEGG: C00705",
            "MetaCyc: DCDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -377.97,
        "deltagerr": 1.12,
        "formula": "C9H13N3O10P2",
        "id": "cpd00533",
        "inchikey": "FTDHDKPUHBLBTL-SHYZEUOFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "dCDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.99;1:15:19.22;1:19:3.14;1:22:7.42;1:23:1.74",
        "pkb": "1:5:-4.78;1:7:4.44;1:14:-3.24",
        "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "I-",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrogen iodide; Hydroiodic acid; I-; Iodide; hydrogen iodide; iodide",
            "AraCyc: CPD-387",
            "BiGG: i",
            "CornCyc: CPD-387",
            "KEGG: C00708; C05590",
            "MetaCyc: CPD-12290; CPD-387"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "I",
        "id": "cpd00534",
        "inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "I-",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-9.00",
        "pkb": "",
        "smiles": "[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oleac",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-Octadecenoic acid; (9Z)-octadec-9-enoate; (9Z)-octadec-9-enoic acid; (9Z)-octadecenoate; (9Z)-octadecenoic acid; (Z)-Octadec-9-enoic acid; (Z)-octadec-9-enoic acid; 18:1 n-9; 18:1delta9cis; 9-octadecenoic acid; C18:1 n-9; Oleate; Oleic acid; cis-9-octadecenoic acid; cis-delta9-octadecenoic acid; cis-oleic acid; octadec-9-enoic acid; octadecenoate (n-C18:1); oleate; oleic acid; omega fatty acid; omega-3 fatty acid",
            "AraCyc: OLEATE-CPD",
            "BiGG: ocdcea",
            "BrachyCyc: OLEATE-CPD",
            "KEGG: C00712",
            "MetaCyc: OLEATE-CPD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 281.48,
        "deltagerr": 1.42,
        "formula": "C18H33O2",
        "id": "cpd00536",
        "inchikey": "ZQPPMHVWECSIRJ-KTKRTIGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Oleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Panose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-alpha-D-glucosylmaltose; Maltosaccharide; Maltosyl-maltose; Maltotetraose; Panose; panose",
            "KEGG: C00713; G00277; G00746",
            "MetaCyc: CPD-13556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd00537",
        "inchikey": "OWEGMIWEEQEYGQ-UCFFOQEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Panose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.30;1:14:13.84;1:15:11.22;1:18:12.41;1:21:14.34;1:23:12.86;1:29:11.96;1:32:14.92",
        "pkb": "1:9:-3.69;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:23:-3.65;1:29:-3.95;1:32:-3.68",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-AMINO-4-HYDROXYPTERIDINE; 2-Amino-4-hydroxypteridine; 2-Amino-4-oxopteridine; 2-amino-4(3H)-pteridinone; 2-amino-4-hydroxypteridine; 2-amino-4-oxopteridine; 2-aminopteridin-4(3H)-one; Pterin",
            "KEGG: C00715",
            "MaizeCyc: 2-AMINO-4-HYDROXYPTERIDINE",
            "MetaCyc: 2-AMINO-4-HYDROXYPTERIDINE; CPD-16478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.38,
        "deltagerr": 2.77,
        "formula": "C6H5N5O",
        "id": "cpd00538",
        "inchikey": "HNXQXTQTPAJEJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Pterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:10.00",
        "pkb": "1:4:-6.45;1:5:-0.34;1:6:-9.88;1:12:-5.43",
        "smiles": "Nc1nc2nccnc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyb",
        "abstract_compound": null,
        "aliases": [
            "Name: BET; Betaine; Glycine betaine; N,N,N-Trimethylglycine; N,N,N-trimethylglycine; Trimethylaminoacetate; Trimethylammonioacetate; acidin-pepsin; betaine; glycine betaine; lycine; oxyneurine; trimethylammonioacetate",
            "AraCyc: BETAINE",
            "BiGG: glyb",
            "BrachyCyc: BETAINE",
            "KEGG: C00719",
            "MetaCyc: BETAINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.03,
        "deltagerr": 1.96,
        "formula": "C5H11NO2",
        "id": "cpd00540",
        "inchikey": "KWIUHFFTVRNATP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "BET",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.26",
        "pkb": "",
        "smiles": "C[N+](C)(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipt",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipoate; Lipoic acid; Thioctic acid; alpha-Lipoic acid",
            "BiGG: lipoate",
            "DF_Athaliana: LIPOIC-ACID",
            "KEGG: C00725",
            "iYO844: lipt"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.98,
        "deltagerr": 1.56,
        "formula": "C8H13O2S2",
        "id": "cpd00541",
        "inchikey": "AGBQKNBQESQNJD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Lipoate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.52",
        "pkb": "",
        "smiles": "O=C([O-])CCCCC1CCSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-CN",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrile; R-CN",
            "AlgaGEM: S_Nitrile_c",
            "AraGEM: S_Nitrile_c",
            "KEGG: C00726",
            "Maize_C4GEM: S_Nitrile_c",
            "iRS1563: M_C00726_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CNR",
        "id": "cpd00542",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 27.0,
        "name": "R-CN",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dihydroxytoluene; 3,5-Toluenediol; 3,5-dihydroxytoluene; 3,5-toluenediol; 5-Methyl-1,3-benzenediol; 5-Methylresorcinol; 5-methyl-1,3-benzenediol; 5-methylresorcinol; Orcinol; orcinol",
            "KEGG: C00727",
            "MetaCyc: ORCINOL-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.59,
        "deltagerr": 1.03,
        "formula": "C7H8O2",
        "id": "cpd00543",
        "inchikey": "OIPPWFOQEKKFEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Orcinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.39;1:9:10.84",
        "pkb": "1:8:-5.66;1:9:-5.66",
        "smiles": "Cc1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Tropanol; Tropine; tropine",
            "AraCyc: TROPINE",
            "BrachyCyc: TROPINE",
            "ChlamyCyc: TROPINE",
            "KEGG: C00729",
            "MetaCyc: TROPINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO",
        "id": "cpd00544",
        "inchikey": "CYHOMWAPJJPNMW-JIGDXULJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Tropine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.16",
        "pkb": "1:2:9.70;1:9:-2.73",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ubenimex",
        "abstract_compound": null,
        "aliases": [
            "Name: Ubenimex; bestatin",
            "AraCyc: BESTATIN",
            "KEGG: C00732",
            "MetaCyc: BESTATIN",
            "PlantCyc: BESTATIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.47,
        "deltagerr": 0.94,
        "formula": "C16H24N2O4",
        "id": "cpd00545",
        "inchikey": "VGGGPCQERPFHOB-MCIONIFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Ubenimex",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.16;1:18:3.73;1:22:12.53",
        "pkb": "1:9:8.35;1:13:-7.32;1:22:-3.85",
        "smiles": "CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortisol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione; 11beta-cortisol; Cortisol; Hydrocortisone; Kendall's compound F; Reichstein's substance M; cortisol; hydrocortisone",
            "AraCyc: CORTISOL",
            "BiGG: crtsl",
            "KEGG: C00735",
            "MetaCyc: CORTISOL",
            "PlantCyc: CORTISOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.78,
        "deltagerr": 6.83,
        "formula": "C21H30O5",
        "id": "cpd00546",
        "inchikey": "JYGXADMDTFJGBT-VWUMJDOOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Cortisol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.53;1:18:14.94;1:23:13.87;1:26:12.59",
        "pkb": "1:18:-2.85;1:20:-8.56;1:23:-3.33;1:25:-4.84;1:26:-3.84",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_451",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-mercaptopropionic acid; Cysteine",
            "JM_Creinhardtii: Cys; Cys_c",
            "KEGG: C00736",
            "iAG612: cbs_251",
            "iAO358: cll_451",
            "iRS1563: M_C00736_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.39,
        "deltagerr": 0.7,
        "formula": "C3H7NO2S",
        "id": "cpd00547",
        "inchikey": "XUJNEKJLAYXESH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "Cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.35;1:7:10.17",
        "pkb": "1:4:9.05",
        "smiles": "[NH3+]C(CS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldopyranoses; D-Hexose; Hexose",
            "KEGG: C00738",
            "MetaCyc: Aldopyranoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.28,
        "deltagerr": 1.54,
        "formula": "C6H12O6",
        "id": "cpd00548",
        "inchikey": "WQZGKKKJIJFFOK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Hexose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OCC1OC(O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lys-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2,6-Diaminohexanoic acid; D-2,6-diaminohexanoic acid; D-Lysine; D-lysine",
            "BiGG: lys__D",
            "EcoCyc: CPD-219",
            "KEGG: C00739",
            "MetaCyc: CPD-219",
            "iJN746: lys-D"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.82,
        "deltagerr": 0.9,
        "formula": "C6H15N2O2",
        "id": "cpd00549",
        "inchikey": "KDXKERNSBIXSRK-RXMQYKEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "D-Lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.74",
        "pkb": "1:4:9.44;1:10:10.29",
        "smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ser-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Serine; D-serine",
            "AraCyc: D-SERINE",
            "BiGG: ser__D",
            "BrachyCyc: D-SERINE",
            "KEGG: C00740",
            "MetaCyc: D-SERINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.71,
        "deltagerr": 0.66,
        "formula": "C3H7NO3",
        "id": "cpd00550",
        "inchikey": "MTCFGRXMJLQNBG-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "D-Serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.03;1:7:15.17",
        "pkb": "1:4:8.93;1:7:-2.85",
        "smiles": "[NH3+][C@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_453",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Butanedione; 2,3-butanedione; 2,3-diketobutane; 2,3-dioxobutane; Biacetyl; DTYL; Diacetyl; Dimethylglyoxal; biacetyl; butadione; butanedione; diacetyl; dimethyl diketone; dimethylglyoxal",
            "AraCyc: DIACETYL",
            "BiGG: diact",
            "CornCyc: DIACETYL",
            "KEGG: C00741",
            "MetaCyc: DIACETYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.84,
        "deltagerr": 0.38,
        "formula": "C4H6O2",
        "id": "cpd00551",
        "inchikey": "QSJXEFYPDANLFS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "DTYL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.98",
        "pkb": "1:4:-8.29",
        "smiles": "CC(=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "F-",
        "abstract_compound": null,
        "aliases": [
            "Name: F-; Fluoride; Fluoride ion; Hydrofluoric acid; Hydrogen fluoride; fluoride; fluoride ion",
            "CornCyc: F-",
            "EcoCyc: F-",
            "KEGG: C00742; C16487",
            "MetaCyc: F-",
            "PlantCyc: F-"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "F",
        "id": "cpd00552",
        "inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 19.0,
        "name": "F-",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.17",
        "pkb": "",
        "smiles": "[F-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Macrocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Macrocin; Tylosin C; macrocin; tylosin C",
            "KEGG: C00744",
            "MetaCyc: MACROCIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H76NO17",
        "id": "cpd00553",
        "inchikey": "UFUYRGNJTFAODM-HQCAVAADSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.0,
        "name": "Macrocin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.82;1:22:14.52;1:26:12.34;1:28:17.13;1:34:15.03;1:60:13.27;1:63:14.02",
        "pkb": "1:6:8.43;1:11:-3.78;1:22:-3.32;1:26:-3.64;1:34:-2.97;1:60:-3.68;1:63:-3.61",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-(1-Methylpyrrolidin-2-yl)pyridine; (S)-3-(1-methylpyrrolidin-2-yl)pyridine; (S)-Nicotine; (S)-nicotine; Nicotine; nicotine",
            "AraCyc: NICOTINE",
            "BrachyCyc: NICOTINE",
            "ChlamyCyc: NICOTINE",
            "KEGG: C00745",
            "MetaCyc: NICOTINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 189.49,
        "deltagerr": 2.17,
        "formula": "C10H15N2",
        "id": "cpd00554",
        "inchikey": "SNICXCGAKADSCV-JTQLQIEISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Nicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:2.70;1:11:8.58",
        "smiles": "C[NH+]1CCC[C@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OT",
        "abstract_compound": null,
        "aliases": [
            "Name: OT; OXT; Ocytocin; Oxytocin",
            "KEGG: C00746"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -316.34,
        "deltagerr": 6.2,
        "formula": "C43H67N12O12S2",
        "id": "cpd00555",
        "inchikey": "XNOPRXBHLZRZKH-DSZYJQQASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1006.0,
        "name": "OT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.50;1:11:12.11;1:12:12.39;1:23:11.80;1:32:11.39;1:49:13.29;1:53:12.73",
        "pkb": "1:7:-5.96;1:17:7.65",
        "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Azabenzene; Pyridine; pyridine",
            "KEGG: C00747",
            "MetaCyc: PYRIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.07,
        "deltagerr": 0.82,
        "formula": "C5H5N",
        "id": "cpd00556",
        "inchikey": "JUJWROOIHBZHMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 79.0,
        "name": "Pyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:5.12",
        "smiles": "c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sheme",
        "abstract_compound": null,
        "aliases": [
            "Name: Siroheme; siroheme",
            "AraCyc: SIROHEME",
            "BiGG: sheme",
            "BrachyCyc: SIROHEME",
            "KEGG: C00748",
            "MetaCyc: SIROHEME"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H36FeN4O16",
        "id": "cpd00557",
        "inchikey": "DLKSSIHHLYNIKN-QIISWYHFSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "Siroheme",
        "notes": [
            "GC"
        ],
        "pka": "1:22:3.85;1:30:4.69;1:42:3.42;1:48:3.16;1:54:4.32;1:56:2.79;1:59:3.64;1:63:4.06",
        "pkb": "",
        "smiles": "C[C@@]1(CC(=O)[O-])/C2=C/c3c(CC(=O)[O-])c(CCC(=O)[O-])c4n3[Fe]N3/C(=C\\C5=N/C(=C\\4)C(CCC(=O)[O-])=C5CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])/C3=C/C(=N2)[C@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sprm",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N'-Bis(3-aminopropyl)-1,4-butane-diamine; N,N'-Bis(3-aminopropyl)-1,4-butanediamine; N,N'-bis(3-aminopropyl)-1,4-butane-diamine; SPRM; Spermine; diaminopropyl-tetramethylenediamine; gerontine; musculamine; neuridine; spermine",
            "AraCyc: SPERMINE",
            "BiGG: sprm",
            "BrachyCyc: SPERMINE",
            "KEGG: C00750",
            "MetaCyc: SPERMINE"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 291.66,
        "deltagerr": 2.5,
        "formula": "C10H30N4",
        "id": "cpd00558",
        "inchikey": "PFNFFQXMRSDOHW-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Spermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:8.45;1:5:10.80;1:10:10.20;1:14:7.85",
        "smiles": "[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sql",
        "abstract_compound": null,
        "aliases": [
            "Name: Spinacene; Squalene; Supraene; squalene",
            "AraCyc: SQUALENE",
            "BiGG: sql",
            "BrachyCyc: SQUALENE",
            "KEGG: C00751",
            "MetaCyc: SQUALENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 636.87,
        "deltagerr": 3.48,
        "formula": "C30H50",
        "id": "cpd00559",
        "inchikey": "YYGNTYWPHWGJRM-AAJYLUCBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Supraene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tungsten",
        "abstract_compound": null,
        "aliases": [
            "Name: Tungsten",
            "KEGG: C00753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "W",
        "id": "cpd00560",
        "inchikey": "WFKWXMTUELFFGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "Tungsten",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[W]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "vanln",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-methoxy-benzaldehyde; 4-Hydroxy-3-methoxybenzaldehyde; 4-hydroxy-3-methoxybenzaldehyde; Vanillaldehyde; Vanillin; vanillin",
            "AraCyc: VANILLIN",
            "BiGG: vanln",
            "CornCyc: VANILLIN",
            "KEGG: C00755",
            "MetaCyc: VANILLIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.02,
        "deltagerr": 1.1,
        "formula": "C8H8O3",
        "id": "cpd00561",
        "inchikey": "MWOOGOJBHIARFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Vanillin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.81",
        "pkb": "1:4:-4.90;1:7:-6.56;1:10:-7.13",
        "smiles": "COc1cc(C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OCTANOL",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Octanol; 1-octanol; N-octanol; N-octyl-alcohol; caprylic alcohol; octan-1-ol; octanol; octyl-alcohol",
            "BrachyCyc: OCTANOL",
            "ChlamyCyc: OCTANOL",
            "EcoCyc: OCTANOL",
            "KEGG: C00756",
            "MetaCyc: OCTANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.23,
        "deltagerr": 0.7,
        "formula": "C8H18O",
        "id": "cpd00562",
        "inchikey": "KBPLFHHGFOOTCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "1-Octanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.84",
        "pkb": "1:9:-1.99",
        "smiles": "CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Berberine",
        "abstract_compound": null,
        "aliases": [
            "Name: Berberine; Umbellatine; berberine; umbellatine",
            "KEGG: C00757",
            "MetaCyc: BERBERINE",
            "PlantCyc: BERBERINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -7.68,
        "deltagerr": 4.62,
        "formula": "C20H18NO4",
        "id": "cpd00563",
        "inchikey": "YBHILYKTIRIUTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Berberine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-5.81;1:21:-5.29;1:22:-4.86;1:24:-4.38",
        "smiles": "COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bergaptol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyfuranocoumarin; 5-Hydroxypsoralen; 5-hydroxyfuranocoumarin; 5-hydroxypsoralen; Bergaptol; bergaptol",
            "AraCyc: BERGAPTOL",
            "BrachyCyc: BERGAPTOL",
            "CornCyc: BERGAPTOL",
            "KEGG: C00758",
            "MetaCyc: BERGAPTOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.92,
        "deltagerr": 3.17,
        "formula": "C11H5O4",
        "id": "cpd00564",
        "inchikey": "GIJHDGJRTUSBJR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Bergaptol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:6.45",
        "pkb": "1:8:-7.49;1:13:-2.83;1:14:-7.00",
        "smiles": "O=c1ccc2c([O-])c3ccoc3cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coniferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coniferin; coniferin; coniferyl alcohol-4-O-beta-D-glucopyranoside",
            "AraCyc: CPD-1777",
            "BrachyCyc: CPD-1777",
            "KEGG: C00761",
            "MaizeCyc: CPD-1777",
            "MetaCyc: CPD-1777"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.05,
        "deltagerr": 1.82,
        "formula": "C16H22O8",
        "id": "cpd00565",
        "inchikey": "SFLMUHDGSQZDOW-FAOXUISGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Coniferin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.95;1:21:13.19;1:22:14.39;1:23:12.20;1:24:15.72",
        "pkb": "1:7:-4.90;1:9:-5.64;1:14:-4.21;1:20:-2.98;1:21:-3.65;1:22:-3.68;1:23:-3.95;1:24:-2.53",
        "smiles": "COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortisone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione; Cortisone; Kendall's compound E; Reichstein's substance Fa; adreson; cortisone; tetrahydrocortisone",
            "AraCyc: CORTISONE",
            "BiGG: cortsn",
            "KEGG: C00762",
            "MetaCyc: CORTISONE",
            "PlantCyc: CORTISONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.22,
        "deltagerr": 6.84,
        "formula": "C21H28O5",
        "id": "cpd00566",
        "inchikey": "MFYSYFVPBJMHGN-ZPOLXVRWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Cortisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.43;1:25:12.58;1:26:13.91",
        "pkb": "1:21:-4.87;1:22:-7.52;1:24:-8.60;1:25:-3.85;1:26:-3.33",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Proline",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Proline; D-proline",
            "BiGG: pro__D",
            "KEGG: C00763",
            "MetaCyc: D-PROLINE",
            "RiceCyc: D-PROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.28,
        "deltagerr": 2.04,
        "formula": "C5H9NO2",
        "id": "cpd00567",
        "inchikey": "ONIBWKKTOPOVIA-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "D-Proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.94",
        "pkb": "1:5:11.33",
        "smiles": "O=C([O-])[C@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Sorbose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Sorbose; D-xylo-Hexulose",
            "KEGG: C00764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
        "id": "cpd00568",
        "inchikey": "LKDRXBCSQODPBY-IANNHFEVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Sorbose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.64;1:9:14.41;1:11:15.07;1:12:13.57",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:11:-3.68;1:12:-3.53",
        "smiles": "OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digitonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Digalonin; Digitonin; Tiginin; digitin; digitonin",
            "EcoCyc: CPD0-1629",
            "KEGG: C00765; G00422; G01686",
            "MetaCyc: CPD0-1629",
            "PlantCyc: CPD0-1629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -909.73,
        "deltagerr": 14.1,
        "formula": "C56H92O29",
        "id": "cpd00569",
        "inchikey": "UVYVLBIGDKGWPX-XJVHMSFUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1228.0,
        "name": "Digitonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:12.09;1:41:13.12;1:55:14.41;1:62:11.68;1:65:12.73;1:71:13.96;1:80:12.41;1:83:13.57",
        "pkb": "1:38:-3.95;1:41:-3.69;1:55:-3.66;1:62:-3.95;1:65:-3.95;1:71:-3.67;1:80:-3.95;1:83:-3.68",
        "smiles": "C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroflavone; Flavanone",
            "KEGG: C00766",
            "iRS1597: C00766_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.32,
        "deltagerr": 1.59,
        "formula": "C15H12O2",
        "id": "cpd00570",
        "inchikey": "ZONYXWQDUYMKFB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Flavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.43",
        "pkb": "1:10:-4.93;1:12:-7.74",
        "smiles": "O=C1CC(c2ccccc2)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (D)-glucarate; D-Glucarate; D-Glucaric acid; D-Glucosaccharic acid; D-Saccharic acid; D-glucarate; D-glucaric acid; D-glucosaccharic acid; D-saccharate; D-saccharic acid; Glucarate; Glucaric acid; L-Gularic acid; L-gularic acid; glucarate; saccharate",
            "BiGG: glcr",
            "ChlamyCyc: D-GLUCARATE",
            "EcoCyc: D-GLUCARATE",
            "KEGG: C00767; C00818",
            "MetaCyc: D-GLUCARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -234.47,
        "deltagerr": 0.4,
        "formula": "C6H8O8",
        "id": "cpd00571",
        "inchikey": "DSLZVSRJTYRBFB-LLEIAEIESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Glucarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.34;1:6:15.28;1:8:12.60;1:10:14.25;1:11:2.83;1:13:3.54",
        "pkb": "1:4:-3.73;1:6:-3.73;1:8:-4.25;1:10:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_459",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Histidine; Histidine; alpha-Amino-1H-imidazole-4-propionic acid",
            "JM_Creinhardtii: His; His_c",
            "KEGG: C00768",
            "iAO358: cll_459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.63,
        "deltagerr": 1.13,
        "formula": "C6H9N3O2",
        "id": "cpd00572",
        "inchikey": "HNDVDQJCIGZPNO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.10;1:9:1.85",
        "pkb": "1:5:6.14;1:10:9.25",
        "smiles": "[NH3+]C(Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "idon-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-idonate; L-Idonate; L-idonate; L-idonic acid",
            "BiGG: idon__L",
            "EcoCyc: L-IDONATE",
            "KEGG: C00770",
            "MetaCyc: L-IDONATE",
            "PlantCyc: L-IDONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd00573",
        "inchikey": "RGHNJXZEOKUKBD-SKNVOMKLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "L-Idonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:9:15.87;1:10:12.59;1:11:13.36;1:12:14.22",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.65;1:11:-4.25;1:12:-3.72",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mevaldate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-mevaldate; (R)-mevaldic acid; Mevaldate; Mevaldic acid; mevaldate; mevaldic acid",
            "KEGG: C00772",
            "MetaCyc: MEVALDATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.29,
        "deltagerr": 0.43,
        "formula": "C6H9O4",
        "id": "cpd00574",
        "inchikey": "CWCYSIIDJAVQSK-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Mevaldate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.73;1:9:12.24",
        "pkb": "1:5:-2.96;1:9:-4.01;1:10:-7.14",
        "smiles": "C[C@@](O)(CC=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pepstatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pepstatin; pepstatin; pepstatin A",
            "KEGG: C00773",
            "MetaCyc: CPD-11291"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 317.92,
        "deltagerr": 2.83,
        "formula": "C34H62N5O9",
        "id": "cpd00575",
        "inchikey": "FAXGPCHRFPCXOO-LXTPJMTPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 684.0,
        "name": "Pepstatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.13;1:7:14.51;1:14:12.27;1:16:12.82;1:26:13.39;1:28:13.79;1:40:14.98;1:47:4.32",
        "pkb": "1:7:-3.08;1:40:-3.10",
        "smiles": "CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phloretin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phloretin; phloretin",
            "AraCyc: PHLORETIN",
            "CornCyc: PHLORETIN",
            "KEGG: C00774",
            "MaizeCyc: PHLORETIN",
            "MetaCyc: PHLORETIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.8,
        "deltagerr": 2.09,
        "formula": "C15H14O5",
        "id": "cpd00576",
        "inchikey": "VGEREEWJJVICBM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Phloretin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.89;1:9:10.99;1:11:7.96;1:12:17.71;1:20:9.29",
        "pkb": "1:5:-7.77;1:7:-4.61;1:9:-4.61;1:11:-6.33;1:20:-5.96",
        "smiles": "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tretin M",
        "abstract_compound": null,
        "aliases": [
            "Name: (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8- nonatetraenoic acid; (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; (all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8- nonatetraenoic acid (ECL); 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL); 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid; AGN 100335; Acide retinoique (French) (DSL); Retinoate; Retinoic acid; Ro 1-5488; Tretin M; Tretinoine (French) (EINECS); Vitamin A acid; all-(E)-Retinoic acid; all-(E)-retinoic acid; all-trans vitamin A acid; all-trans vitamin A1 acid; all-trans-Retinoate; all-trans-Retinoic acid; all-trans-Tretinoin; all-trans-Vitamin A acid; all-trans-Vitamin A1 acid; all-trans-beta-Retinoic acid; all-trans-beta-retinoic acid; all-trans-retinoate; all-trans-retinoic acid; all-trans-tretinoin; b-retinoic acid; beta-Retinoic acid; retin A; retinoate; retinoic acid; trans-Retinoic acid; tretin M; tretinoin; tretinoine; vitamin A acid",
            "AraCyc: RETINOATE",
            "BiGG: retn",
            "BrachyCyc: RETINOATE",
            "KEGG: C00777",
            "MetaCyc: RETINOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.43,
        "deltagerr": 2.51,
        "formula": "C20H27O2",
        "id": "cpd00577",
        "inchikey": "SHGAZHPCJJPHSC-YCNIQYBTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Tretin M",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.76",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scytalone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone; Scytalone; scytalone",
            "KEGG: C00779",
            "MetaCyc: CPD-56",
            "PoplarCyc: CPD-56",
            "SoyCyc: CPD-56"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.65,
        "deltagerr": 1.59,
        "formula": "C10H10O4",
        "id": "cpd00578",
        "inchikey": "RTWVXIIKUFSDJB-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Scytalone",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.40;1:11:16.79;1:13:7.76;1:14:14.92",
        "pkb": "1:10:-5.32;1:12:-7.66;1:13:-6.63;1:14:-2.85",
        "smiles": "O=C1C[C@@H](O)Cc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serotonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-Aminoethyl)-1H-indol-5-ol; 3-(2-aminoethyl)-1H-indol-5-ol; 5-HT; 5-Hydroxytryptamine; 5-hydroxytryptamine; Enteramine; Serotonin; enteramine; hydroxytryptamine; serotonin; thrombocytin; thrombotonin",
            "BiGG: srtn",
            "BrachyCyc: SEROTONIN",
            "CornCyc: SEROTONIN",
            "KEGG: C00780",
            "MetaCyc: SEROTONIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 124.27,
        "deltagerr": 1.22,
        "formula": "C10H13N2O",
        "id": "cpd00579",
        "inchikey": "QZAYGJVTTNCVMB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Serotonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.22;1:10:9.31",
        "pkb": "1:10:-5.51;1:13:10.00",
        "smiles": "[NH3+]CCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Tropanone; Tropinone; tropinone",
            "AraCyc: TROPINONE",
            "BrachyCyc: TROPINONE",
            "ChlamyCyc: TROPINONE",
            "KEGG: C00783",
            "MetaCyc: TROPINONE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO",
        "id": "cpd00580",
        "inchikey": "QQXLDOJGLXJCSE-KNVOCYPGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Tropinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.86",
        "pkb": "1:4:8.88;1:9:-8.69",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urcan",
        "abstract_compound": null,
        "aliases": [
            "Name: Urocanate; Urocanic acid; imidazoleacrylic acid; trans-urocanate; urocanate; urocanic acid",
            "BiGG: urcan",
            "JP_Creinhardtii_MSB: M_urcan_c",
            "KEGG: C00785",
            "MetaCyc: UROCANATE",
            "iAG612: cbs_416"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 27.93,
        "deltagerr": 0.96,
        "formula": "C6H5N2O2",
        "id": "cpd00581",
        "inchikey": "LOIYMIARKYCTBW-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Urocanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.89;1:9:3.66",
        "pkb": "1:2:6.13",
        "smiles": "O=C([O-])/C=C/c1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vestitone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Vestitone; (-)-vestitone; (3R)-vestitone; Vestitone; vestitone",
            "AraCyc: VESTITONE",
            "ChlamyCyc: VESTITONE",
            "CornCyc: VESTITONE",
            "KEGG: C00786",
            "MetaCyc: VESTITONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.27,
        "deltagerr": 2.4,
        "formula": "C16H14O5",
        "id": "cpd00582",
        "inchikey": "WQCJOKYOIJVEFN-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Vestitone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.12;1:12:7.77;1:19:9.22",
        "pkb": "1:10:-5.17;1:11:-7.85;1:12:-6.68;1:19:-5.78;1:20:-4.57",
        "smiles": "COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Adrenaline",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-adrenaline; (R)-(-)-Adnephrine; (R)-(-)-Adrenaline; (R)-(-)-Epinephrine; (R)-(-)-Epirenamine; (R)-(-)-adrenaline; (R)-adrenaline; 4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol; L-Adrenaline; L-epinephrine; adrenaline; epinephrine",
            "AlgaGEM: S_L_45_Adrenaline_c",
            "BiGG: adrnl",
            "KEGG: C00788",
            "MetaCyc: L-EPINEPHRINE",
            "RiceCyc: L-EPINEPHRINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 33.4,
        "deltagerr": 1.46,
        "formula": "C9H14NO3",
        "id": "cpd00583",
        "inchikey": "UCTWMZQNUQWSLP-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "L-Adrenaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.38;1:11:12.65;1:12:9.69",
        "pkb": "1:8:-3.20;1:10:8.91;1:11:-6.29;1:12:-6.30",
        "smiles": "C[NH2+]C[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-ribitol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP 5-ester with D-ribitol; CDP-L-ribitol; CDP-ribitol",
            "KEGG: C00789",
            "MetaCyc: CPD-1111"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -449.87,
        "deltagerr": 1.12,
        "formula": "C14H23N3O15P2",
        "id": "cpd00584",
        "inchikey": "DPJKHFICSGCNIR-HRENORGGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "CDP-ribitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.93;1:14:13.65;1:20:1.82;1:24:3.20;1:32:12.35;1:33:14.19;1:34:15.03",
        "pkb": "1:9:-3.79;1:10:4.34;1:14:-3.66;1:32:-3.54;1:33:-3.52;1:34:-3.63",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Creatinine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylglycocyamidine; 1-methyl-2-amino-imidazol-4-one; 2-imino-1-methyl-4-imidazolidinone; Creatinine; creatinine; krebiozen",
            "AraCyc: CREATININE",
            "BiGG: crtn",
            "CornCyc: CREATININE",
            "KEGG: C00791",
            "MetaCyc: CREATININE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.6,
        "deltagerr": 0.71,
        "formula": "C4H7N3O",
        "id": "cpd00585",
        "inchikey": "DDRJAANPRJIHGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "Creatinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.10;1:5:10.45",
        "pkb": "1:4:-6.64;1:7:4.96",
        "smiles": "CN1CC(=O)NC1=N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2-Amino-5-guanidinovaleric acid; D-Arginine; D-arginine",
            "BiGG: arg__D",
            "KEGG: C00792",
            "MetaCyc: CPD-220"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.62,
        "deltagerr": 1.39,
        "formula": "C6H15N4O2",
        "id": "cpd00586",
        "inchikey": "ODKSFYDXXFIFQN-SCSAIBSYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "D-Arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.41",
        "pkb": "1:6:9.12;1:7:-0.54;1:12:12.41",
        "smiles": "NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cys-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Amino-3-mercaptopropionic acid; D-Cysteine; D-cysteine",
            "AraCyc: D-CYSTEINE",
            "BiGG: cys__D",
            "BrachyCyc: D-CYSTEINE",
            "KEGG: C00793",
            "MetaCyc: D-CYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.97,
        "deltagerr": 0.77,
        "formula": "C3H7NO2S",
        "id": "cpd00587",
        "inchikey": "XUJNEKJLAYXESH-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "D-Cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.35;1:7:10.17",
        "pkb": "1:4:9.05",
        "smiles": "[NH3+][C@H](CS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sbt-D",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol; D-Glucitol; D-Sorbitol; D-glucitol; D-sorbitol; L-Gulitol; L-gulitol; Sorbitol; glucitol; iso-sorbide; meglumine; sorbitol",
            "AraCyc: SORBITOL",
            "BiGG: sbt__D",
            "BrachyCyc: SORBITOL",
            "KEGG: C00794",
            "MetaCyc: SORBITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.64,
        "deltagerr": 0.31,
        "formula": "C6H14O6",
        "id": "cpd00588",
        "inchikey": "FBPFZTCFMRRESA-JGWLITMVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Sorbitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.57;1:8:14.94;1:9:16.11;1:10:12.59;1:11:13.38;1:12:14.19",
        "pkb": "1:1:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.52",
        "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Tagatose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Tagatose; D-tagatose; keto-D-tagatose; lyxo-Hexulose; xylo-2-hexulose",
            "BiGG: tag__D",
            "BrachyCyc: TAGATOSE",
            "EcoCyc: TAGATOSE",
            "KEGG: C00795",
            "MetaCyc: TAGATOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.16,
        "deltagerr": 0.48,
        "formula": "C6H12O6",
        "id": "cpd00589",
        "inchikey": "BJHIKXHVCXFQLS-PQLUHFTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Tagatose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.64;1:9:14.41;1:11:15.07;1:12:13.57",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:11:-3.68;1:12:-3.53",
        "smiles": "O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicumarol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicoumarol; Dicumarol; bis-hydroxycoumarin; dicoumarin; dicoumarol; dicumarol; melitoxin",
            "EcoCyc: DICOUMAROL",
            "KEGG: C00796",
            "MetaCyc: DICOUMAROL",
            "PlantCyc: DICOUMAROL"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -105.4,
        "deltagerr": 4.02,
        "formula": "C19H10O6",
        "id": "cpd00590",
        "inchikey": "DOBMPNYZJYQDGZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Dicumarol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.85;1:12:19.48;1:18:5.60",
        "pkb": "1:8:-7.11;1:13:-6.82;1:18:-7.11;1:20:-7.45",
        "smiles": "O=c1oc2ccccc2c([O-])c1Cc1c([O-])c2ccccc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylamine; aminoethane; ethanamine; ethylamine",
            "EcoCyc: ETHANAMINE",
            "KEGG: C00797",
            "MetaCyc: ETHANAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 68.1,
        "deltagerr": 0.41,
        "formula": "C2H8N",
        "id": "cpd00591",
        "inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Ethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:10.23",
        "smiles": "CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "forcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Formyl-CoA; formyl-CoA",
            "AraCyc: FORMYL-COA",
            "BiGG: forcoa",
            "CornCyc: FORMYL-COA",
            "KEGG: C00798",
            "MetaCyc: FORMYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -464.67,
        "deltagerr": 2.25,
        "formula": "C22H32N7O17P3S",
        "id": "cpd00592",
        "inchikey": "SXMOKYXNAPLNCW-GORZOVPNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.0,
        "name": "Formyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:3.27;1:30:12.61;1:33:0.92;1:34:5.94;1:48:0.83",
        "pkb": "1:30:-3.87;1:40:-1.06;1:42:4.89;1:44:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoflavone; isoflavone",
            "KEGG: C00799",
            "MetaCyc: ISOFLAVONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.4,
        "deltagerr": 2.17,
        "formula": "C15H10O2",
        "id": "cpd00593",
        "inchikey": "GOMNOOKGLZYEJT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Isoflavone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-5.32;1:17:-8.20",
        "smiles": "O=c1c(-c2ccccc2)coc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gulonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Gulonate; Gulonic acid; L-Gulonate; L-Gulonic acid; L-gulonate; gulonate",
            "BiGG: guln__L",
            "BrachyCyc: L-GULONATE",
            "KEGG: C00800",
            "MetaCyc: L-GULONATE",
            "TS_Athaliana: met937_c; met937_p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd00594",
        "inchikey": "RGHNJXZEOKUKBD-QTBDOELSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Gulonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:9:15.87;1:10:12.59;1:11:13.36;1:12:14.22",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.65;1:11:-4.25;1:12:-3.72",
        "smiles": "O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside",
            "KEGG: C00801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O4R",
        "id": "cpd00595",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Nucleoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.08;1:8:14.83;1:9:12.78",
        "pkb": "1:3:-4.15;1:6:-3.63;1:8:-2.98;1:9:-3.65",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxur",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(carbamoylamino)-2-oxoacetate; Monooxalylurea; N-carbamoyl-2-oxoglycine; N-carbamoyloxamate; Oxalurate; Oxalureate; Oxaluric acid; carbamyl oxamate; monooxalylurea; oxalurate; oxalureate; oxaluric acid; ureido(oxo)acetic acid",
            "BiGG: oxur",
            "BrachyCyc: CPD-389",
            "EcoCyc: CPD-389",
            "KEGG: C00802",
            "MetaCyc: CPD-389"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -129.85,
        "deltagerr": 0.94,
        "formula": "C3H3N2O4",
        "id": "cpd00596",
        "inchikey": "UWBHMRBRLOJJAA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Oxalurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.95;1:3:11.97;1:8:2.35",
        "pkb": "1:6:-9.63",
        "smiles": "NC(=O)NC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pta",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentanoate; Pentanoic acid; Valerate; Valerianic acid; Valeric acid; n-Pentanoate; n-Valeric acid; pentanoate; pentanoic acid; valerate; valerianic acid",
            "BiGG: pta",
            "KEGG: C00803",
            "MetaCyc: VALERATE",
            "iAbaylyiv4: C5:0",
            "iYO844: pta"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.41,
        "deltagerr": 0.31,
        "formula": "C5H9O2",
        "id": "cpd00597",
        "inchikey": "NQPDZGIKBAWPEJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "Valerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:5.01",
        "pkb": "",
        "smiles": "CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propynoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylenecarboxylic acid; Acetylenemonocarboxylate; Propiolic acid; Propynoate; acetylene monocarboxylic acid; propynoate",
            "AlgaGEM: S_Propynoate_c",
            "AraGEM: S_Propynoate_c",
            "KEGG: C00804",
            "Maize_C4GEM: S_Propynoate_c",
            "MetaCyc: CPD-661"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 19.2,
        "deltagerr": 5.28,
        "formula": "C3HO2",
        "id": "cpd00598",
        "inchikey": "UORVCLMRJXCDCP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 69.0,
        "name": "Propynoate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.99",
        "pkb": "",
        "smiles": "C#CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-HBA; 2-hydroxybenzoate; 2-hydroxybenzoic acid; SA; SALC; Salicylate; Salicylic acid; o-Hydroxybenzoic acid; o-hydroxybenzoate; o-hydroxybenzoic acid; salicylate; salicylic acid",
            "AraCyc: CPD-110",
            "BiGG: salc",
            "BrachyCyc: CPD-110",
            "KEGG: C00805",
            "MetaCyc: CPD-110"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.41,
        "deltagerr": 0.64,
        "formula": "C7H5O3",
        "id": "cpd00599",
        "inchikey": "YGSDEFSMJLZEOE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "SALC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.23;1:8:2.79",
        "pkb": "1:6:-6.29",
        "smiles": "O=C([O-])c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Camphor",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Camphor; (+)-bornan-2-one; (+)-camphor; (1R)-(+)-camphor; (1R,4R)-camphor; (R)-(+)-camphor; (R)-camphor; D-Camphor; D-camphor; d-Camphor",
            "KEGG: C00808",
            "MetaCyc: CPD-862",
            "PlantCyc: CPD-862",
            "RiceCyc: CPD-862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.69,
        "deltagerr": 6.17,
        "formula": "C10H16O",
        "id": "cpd00601",
        "inchikey": "DSSYKIVIOFKYAU-XCBNKYQSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "D-Camphor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.49",
        "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Camphor",
        "abstract_compound": null,
        "aliases": [
            "Name: ()-bornan-2-one; (-)-Camphor; (-)-camphor; (1S)-(-)-camphor; (S)-camphor; Camphor; dl-Camphor; l-camphor",
            "KEGG: C00809; C18369",
            "MetaCyc: --CAMPHOR",
            "PlantCyc: --CAMPHOR"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.69,
        "deltagerr": 6.17,
        "formula": "C10H16O",
        "id": "cpd00602",
        "inchikey": "DSSYKIVIOFKYAU-OIBJUYFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-Camphor",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.49",
        "smiles": "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T4hcinnm",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Coumarate; 4-Hydroxycinnamate; 4-Hydroxycinnamic acid; 4-coumarate; 4-hydroxycinnamate; 4-hydroxycinnamic acid; p-Coumaric acid; p-coumarate; p-coumaric acid; trans-4-Hydroxycinnamate; trans-4-coumarate; trans-4-hydroxycinnamate; trans-p-Hydroxycinnamate; trans-p-hydroxycinnamate",
            "AraCyc: COUMARATE",
            "BiGG: T4hcinnm",
            "BrachyCyc: COUMARATE",
            "KEGG: C00811",
            "MetaCyc: COUMARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.09,
        "deltagerr": 0.74,
        "formula": "C9H7O3",
        "id": "cpd00604",
        "inchikey": "NGSWKAQJJWESNS-ZZXKWVIFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "4-Coumarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:11:3.81",
        "pkb": "1:7:-5.95",
        "smiles": "O=C([O-])/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonylurea",
        "abstract_compound": null,
        "aliases": [
            "Name: Barbiturate; Barbituric acid; Malonylurea; barbiturate",
            "KEGG: C00813",
            "MetaCyc: BARBITURATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.95,
        "deltagerr": 2.75,
        "formula": "C4H3N2O3",
        "id": "cpd00605",
        "inchikey": "GVLZYMDNTPNTLV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Malonylurea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:4.81;1:3:8.01;1:7:10.98",
        "pkb": "",
        "smiles": "O=c1[cH-]c(=O)[nH]c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biochanin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Biochanin A; biochanin A; biochanin-A",
            "AraCyc: BIOCHANIN-A",
            "CornCyc: BIOCHANIN-A",
            "KEGG: C00814",
            "MetaCyc: BIOCHANIN-A",
            "PlantCyc: BIOCHANIN-A"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.69,
        "deltagerr": 2.52,
        "formula": "C16H11O5",
        "id": "cpd00606",
        "inchikey": "WUADCCWRTIWANL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Biochanin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.15;1:13:6.55",
        "pkb": "1:3:-5.48;1:10:-8.35;1:12:-6.38;1:13:-7.69;1:20:-4.72",
        "smiles": "COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citramalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylmalic acid; CPD-14325; Citramalate; Citramalic acid; alpha-Hydroxypyrotartaric acid",
            "BiGG: citm",
            "KEGG: C00815",
            "MetaCyc: CPD-14325"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -141.61,
        "deltagerr": 0.36,
        "formula": "C5H6O5",
        "id": "cpd00607",
        "inchikey": "XFTRTWQBIOMVPK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Citramalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.35;1:6:5.30;1:9:14.14",
        "pkb": "1:9:-3.97",
        "smiles": "CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "altrn",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Altronate; D-altronate; D-altronatete; altronate",
            "BiGG: altrn",
            "EcoCyc: D-ALTRONATE",
            "KEGG: C00817",
            "MetaCyc: D-ALTRONATE",
            "iAF1260: altrn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd00608",
        "inchikey": "RGHNJXZEOKUKBD-AIHAYLRMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "D-Altronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.22;1:6:12.59;1:8:13.36;1:10:15.87;1:12:3.39;1:13:15.09",
        "pkb": "1:4:-3.72;1:6:-3.65;1:8:-4.25;1:10:-3.52;1:13:-2.97",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glcr",
        "abstract_compound": null,
        "aliases": [
            "Name: d-Saccharic acid",
            "BiGG: glcr"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O8",
        "id": "cpd00609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "D-Glucarate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-Glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2-Aminoglutaramic acid; D-Glutamine; D-glutamine; glutamide",
            "EcoCyc: GLUTAMIDE",
            "KEGG: C00819",
            "MetaCyc: GLUTAMIDE",
            "PlantCyc: GLUTAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.57,
        "deltagerr": 0.66,
        "formula": "C5H10N2O3",
        "id": "cpd00610",
        "inchikey": "ZDXPYRJPNDTMRX-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "D-Glutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.15;1:9:16.24",
        "pkb": "1:4:9.31;1:10:-1.63",
        "smiles": "NC(=O)CC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-amino-3-hydroxybutanoate; (2R,3S)-2-amino-3-hydroxybutanoic acid; D-2-Amino-3-hydroxybutyric acid; D-Threonine; D-thr; D-threonine",
            "EcoCyc: D-THREONINE",
            "KEGG: C00820",
            "MetaCyc: D-THREONINE",
            "PlantCyc: D-THREONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.27,
        "deltagerr": 0.35,
        "formula": "C4H9NO3",
        "id": "cpd00611",
        "inchikey": "AYFVYJQAPQTCCC-STHAYSLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "D-Threonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.21;1:7:14.95",
        "pkb": "1:7:-2.94;1:8:9.00",
        "smiles": "C[C@H](O)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dopaquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dopaquinone; dopaquinone",
            "BiGG: dopaqn",
            "CornCyc: DOPAQUINONE",
            "KEGG: C00822",
            "MetaCyc: DOPAQUINONE",
            "PlantCyc: DOPAQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.21,
        "deltagerr": 1.79,
        "formula": "C9H9NO4",
        "id": "cpd00612",
        "inchikey": "AHMIDUVKSGCHAU-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Dopaquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:1.87",
        "pkb": "1:6:-8.92;1:12:9.39",
        "smiles": "[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C16:0-OH",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanol; 1-hexadecanol; 16-Hexadecanol; 16-hexadecanol; Cetyl alcohol; Hexadecanol; Palmityl alcohol; cetyl alcohol; hexadecanol; palmityl alcohol",
            "KEGG: C00823",
            "MetaCyc: CPD-348",
            "TS_Athaliana: met487_g",
            "iAbaylyiv4: C16:0-OH"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 312.0,
        "deltagerr": 1.33,
        "formula": "C16H34O",
        "id": "cpd00613",
        "inchikey": "BXWNKGSJHAJOGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Hexadecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.84",
        "pkb": "1:17:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iron-sulfur",
        "abstract_compound": null,
        "aliases": [
            "Name: FeS; FeS center; FeS cluster; Iron-sulfur; Iron-sulfur cluster; [FeS]; [FeS] iron-sulfur center; [FeS] iron-sulfur cluster; ferrous sulfide; iron-sulfur cluster; thioxoiron",
            "EcoCyc: CPD-5",
            "KEGG: C00824",
            "MetaCyc: CPD-5",
            "PlantCyc: CPD-5",
            "SoyCyc: CPD-5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeS",
        "id": "cpd00614",
        "inchikey": "MBMLMWLHJBBADN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "Iron-sulfur",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "S=[Fe]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bekanamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bekanamycin; Kanamycin B; Nebramycin factor 5; bekanamycin; kanamycin B; kanamycin-B; nebramycin factor 5",
            "KEGG: C00825",
            "MetaCyc: CPD-4822"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 63.87,
        "deltagerr": 2.6,
        "formula": "C18H42N5O10",
        "id": "cpd00615",
        "inchikey": "SKKLOUVUUNMCJE-FQSMHNGLSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Bekanamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.00;1:27:13.51;1:33:12.49",
        "pkb": "1:16:8.07;1:17:9.56;1:18:8.58;1:19:-3.63;1:20:7.44;1:27:-3.62;1:32:9.02;1:33:-3.78",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-659",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arogenate; L-Arogenic acid; L-arogenate; L-arogenic acid; Pretyrosine; pretyrosine",
            "AraCyc: CPD-659",
            "BiGG: Largn",
            "BrachyCyc: CPD-659",
            "KEGG: C00826",
            "MetaCyc: CPD-659"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.12,
        "deltagerr": 2.43,
        "formula": "C10H12NO5",
        "id": "cpd00616",
        "inchikey": "MIEILDYWGANZNH-DSQUFTABSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Pretyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.07;1:14:1.96;1:16:16.54",
        "pkb": "1:12:9.50;1:16:-2.12",
        "smiles": "[NH3+][C@@H](CC1(C(=O)[O-])C=CC(O)C=C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-lactoyl-CoA; L-lactoyl-CoA; Lactoyl-CoA; lactoyl-CoA; lactyl-Coa",
            "BiGG: laccoa",
            "KEGG: C00827",
            "MetaCyc: LACTOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -459.43,
        "deltagerr": 1.87,
        "formula": "C24H36N7O18P3S",
        "id": "cpd00617",
        "inchikey": "VIWKEBOLLIEAIL-IBNUZSNCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "Lactoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C[C@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: Naphthalene; naphthalene",
            "BiGG: npthl",
            "KEGG: C00829",
            "MetaCyc: NAPHTHALENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.12,
        "deltagerr": 1.37,
        "formula": "C10H8",
        "id": "cpd00618",
        "inchikey": "UFWIBTONFRDIAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Naphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxomalonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketomalonic acid; Mesoxalic acid; Oxomalonate; Oxomalonic acid; ketomalonic acid; mesoxalic acid; oxomalonate; oxomalonic acid",
            "KEGG: C00830",
            "MetaCyc: OXOMALONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -193.71,
        "deltagerr": 0.39,
        "formula": "C3O5",
        "id": "cpd00619",
        "inchikey": "XEEVLJKYYUVTRC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Oxomalonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.56;1:8:2.72",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptth",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Pantetheine; Pantetheine; pantetheine; pantotheine",
            "BiGG: ptth",
            "EcoCyc: CPD-511",
            "KEGG: C00831",
            "MaizeCyc: CPD-511",
            "MetaCyc: CPD-511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.42,
        "deltagerr": 1.43,
        "formula": "C11H22N2O4S",
        "id": "cpd00620",
        "inchikey": "ZNXZGRMVNNHPCA-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Pantetheine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.02;1:6:15.86;1:10:16.34;1:13:10.07;1:14:12.69",
        "pkb": "1:1:-2.79;1:14:-3.81;1:15:-6.06;1:16:-2.01",
        "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Catenulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminosidin; Catenulin; Hydroxymycin; Monomycin A; Neomycin E; Paromomycin; Paromomycin I; Zygomycin A1",
            "KEGG: C00832"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 20.14,
        "deltagerr": 2.7,
        "formula": "C23H50N5O14",
        "id": "cpd00621",
        "inchikey": "UOZODPSAJZTQNH-LSWIJEOBSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "Catenulin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:12.90;1:36:12.23;1:39:13.45",
        "pkb": "1:21:9.68;1:22:8.38;1:32:7.47;1:34:-3.63;1:36:-3.95;1:39:-3.62;1:40:7.96;1:42:8.91",
        "smiles": "[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sepiapterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-lactoyl-7,8-dihydropterin; Sepiapterin; sepiapterin",
            "BiGG: 6pthp",
            "EcoCyc: CPD-374",
            "KEGG: C00835",
            "MetaCyc: CPD-374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.72,
        "deltagerr": 2.65,
        "formula": "C9H11N5O3",
        "id": "cpd00622",
        "inchikey": "VPVOXUSPXFPWBN-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Sepiapterin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.45;1:7:16.07;1:10:7.62;1:12:17.50;1:17:13.64",
        "pkb": "1:4:-5.05;1:5:-2.64;1:12:-0.98;1:17:-3.40",
        "smiles": "C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sphgn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-1,3-dihydroxyoctadecane; D-erthyro-DHS; D-erthyro-dihydrosphingosine; D-erthyro-dihydrosphingosine (C18); D-erthyro-sphinganine; D-erthyro-sphinganine (C18); D-erythro-DHS; D-erythro-dihydrosphingosine; D-erythro-dihydrosphingosine (C18); D-erythro-sphinganine; D-erythro-sphinganine (C18); Dihydrosphingosine; Sphinganine; dihydrosphingosine; erythro-D-sphinganine; sphinganine",
            "AraCyc: CPD-13612",
            "BiGG: sphgn",
            "CornCyc: CPD-13612",
            "KEGG: C00836",
            "MetaCyc: CPD-13612"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 331.41,
        "deltagerr": 1.34,
        "formula": "C18H40NO2",
        "id": "cpd00623",
        "inchikey": "OTKJDMGTUTTYMP-ZWKOTPCHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Sphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.42;1:7:15.26",
        "pkb": "1:3:9.29;1:6:-3.00;1:7:-2.78",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptidine; streptidine",
            "KEGG: C00837",
            "MetaCyc: CPD-10148"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -65.2,
        "deltagerr": 6.65,
        "formula": "C8H20N6O4",
        "id": "cpd00624",
        "inchikey": "MSXMXWJPFIDEMT-XGNJAFTASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Streptidine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.43;1:12:12.97",
        "pkb": "1:4:-4.04;1:8:-3.48;1:11:-2.98;1:12:-3.62;1:13:10.94;1:18:11.53",
        "smiles": "NC(N)=[NH+][C@H]1C(O)[C@@H]([NH+]=C(N)N)[C@H](O)C(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthotoxol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxyfuranocoumarin; 8-Hydroxypsoralen; Xanthotoxol; xanthotoxol",
            "KEGG: C00841",
            "MetaCyc: CPD-13041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.62,
        "deltagerr": 3.03,
        "formula": "C11H6O4",
        "id": "cpd00625",
        "inchikey": "JWVYQQGERKEAHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Xanthotoxol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.19",
        "pkb": "1:11:-2.93;1:14:-4.85;1:15:-7.01",
        "smiles": "O=c1ccc2cc3ccoc3c(O)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtdpglu",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-glucose; dTDP-D-glucose; dTDP-alpha-D-glucose; dTDP-glucose; dTDPglucose",
            "AraCyc: DTDP-D-GLUCOSE",
            "BiGG: dtdpglu",
            "ChlamyCyc: DTDP-D-GLUCOSE",
            "KEGG: C00842",
            "MetaCyc: DTDP-D-GLUCOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -478.23,
        "deltagerr": 1.28,
        "formula": "C16H24N2O16P2",
        "id": "cpd00626",
        "inchikey": "YSYKRGRSMLTJNL-URARBOGNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "dTDPglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:13.93;1:20:3.18;1:24:1.73;1:31:12.20;1:34:14.52;1:35:13.14;1:36:15.07",
        "pkb": "1:13:-3.24;1:31:-3.96;1:34:-3.68;1:35:-3.65;1:36:-2.98",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "l-Menthone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(1R,4S)-menthone; (-)-Menthone; (-)-menthone; l-Menthone; l-menthone; p-Menthan-3-one; p-menthan-3-one",
            "AraCyc: CPD-1909",
            "BrachyCyc: CPD-1909",
            "CornCyc: CPD-1909",
            "KEGG: C00843",
            "MetaCyc: CPD-1909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.34,
        "deltagerr": 1.76,
        "formula": "C10H18O",
        "id": "cpd00627",
        "inchikey": "NFLGAXVYCFJBMK-BDAKNGLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "l-Menthone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.42",
        "smiles": "CC(C)[C@@H]1CC[C@@H](C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Prunasin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-(beta-D-glucosyloxy)(phenyl)acetonitrile; (R)-Prunasin; (R)-prunasin; Prunasin",
            "KEGG: C00844",
            "MetaCyc: CPD-553",
            "PlantCyc: CPD-553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.8,
        "deltagerr": 5.22,
        "formula": "C14H17NO6",
        "id": "cpd00628",
        "inchikey": "ZKSZEJFBGODIJW-GMDXDWKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "(R)-Prunasin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:10:13.19;1:11:14.27;1:12:14.74;1:13:15.23",
        "pkb": "1:2:-5.01;1:3:-4.14;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98",
        "smiles": "N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Furoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Furoyl-CoA; 2-furoyl-CoA",
            "KEGG: C00845",
            "MetaCyc: CPD-73"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -785.2,
        "deltagerr": 4.21,
        "formula": "C26H34N7O18P3S",
        "id": "cpd00629",
        "inchikey": "IIKOXWXMCPEVLL-DJVIHCHSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.0,
        "name": "2-Furoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxadp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Keto-adipate; 3-Oxoadipate; 3-Oxoadipic acid; 3-ketoadipate; 3-oxoadipate; beta-ketoadipate",
            "BiGG: 3oxoadp",
            "KEGG: C00846",
            "MetaCyc: 3-KETO-ADIPATE",
            "iAbaylyiv4: 3-KETO-ADIPATE",
            "iJN746: 3oxoadp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.23,
        "deltagerr": 0.4,
        "formula": "C6H6O5",
        "id": "cpd00630",
        "inchikey": "RTGHRDFWYQHVFW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "3-Oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.49;1:8:3.47;1:10:4.24",
        "pkb": "1:4:-7.55",
        "smiles": "O=C([O-])CCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Pyridoxate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate; 4-Pyridoxate; 4-Pyridoxic acid; 4-pyridoxate; 4-pyridoxic acid",
            "BiGG: 4pyrdx",
            "JP_Creinhardtii_MSB: M_4pyrdx_c",
            "KEGG: C00847",
            "MetaCyc: CPD-1112"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.86,
        "deltagerr": 0.85,
        "formula": "C8H8NO4",
        "id": "cpd00631",
        "inchikey": "HXACOUQIXZGNBF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "4-Pyridoxate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.91;1:10:2.55;1:12:14.86",
        "pkb": "1:8:-6.14;1:11:4.09;1:12:-3.10",
        "smiles": "Cc1ncc(CO)c(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Oxocineole",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one; (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one; 2-Oxo-1,8-cineole; 6-Oxocineole; 6-oxocineole",
            "KEGG: C00848",
            "MetaCyc: CPD-790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O2",
        "id": "cpd00632",
        "inchikey": "CCBAAZXPXFYPBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "6-Oxocineole",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.42",
        "pkb": "1:2:-4.26;1:12:-8.11",
        "smiles": "CC12CCC(CC1=O)C(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetic ester; Ethyl acetate; acet-et-ester; acet-eth-ester; acet-ethylester; acetic ester; acetic-acid-ethylester; ethyl; ethyl acetate; ethylacetate; ethylether",
            "AraCyc: ETHYLACETATE",
            "CornCyc: ETHYLACETATE",
            "KEGG: C00849",
            "MetaCyc: ETHYLACETATE",
            "PlantCyc: ETHYLACETATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.8,
        "deltagerr": 0.71,
        "formula": "C4H8O2",
        "id": "cpd00633",
        "inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Ethyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.99",
        "smiles": "CCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CHLOROGENATE",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-caffeoyl-D-quinic acid; Caffeoyl quinic acid; Chlorogenate; Chlorogenic acid; caffeoylquinate; chlorogenate; chlorogenic acid; trans-5-O-Caffeoyl-D-quinate; trans-5-O-caffeoyl-D-quinate",
            "AraCyc: CAFFEOYLQUINATE",
            "BrachyCyc: CAFFEOYLQUINATE",
            "CornCyc: CAFFEOYLQUINATE",
            "KEGG: C00852",
            "MetaCyc: CAFFEOYLQUINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -144.82,
        "deltagerr": 2.32,
        "formula": "C16H17O9",
        "id": "cpd00634",
        "inchikey": "CWVRJTMFETXNAD-JUHZACGLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Chlorogenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.21;1:8:12.47;1:20:15.05;1:21:13.15;1:23:13.84;1:25:3.33",
        "pkb": "1:7:-6.30;1:8:-6.28;1:13:-6.82;1:20:-3.23;1:21:-3.59;1:23:-4.02",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbl1",
        "abstract_compound": null,
        "aliases": [
            "Name: B12; B12s; Cbl; Cob(I)alamin; Vitamin B12s; cob(I)alamin; cobalamin; vitamin B12; vitamin B12s",
            "BiGG: cbl1",
            "ChlamyCyc: COB-I-ALAMIN",
            "EcoCyc: COB-I-ALAMIN",
            "KEGG: C00853",
            "MetaCyc: COB-I-ALAMIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H88CoN13O14P",
        "id": "cpd00635",
        "inchikey": "OMAOKVYASDIYQG-DSRCUDDDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1329.0,
        "name": "Cbl",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.59;1:76:15.39;1:86:14.51;1:89:1.82",
        "pkb": "1:2:7.10;1:4:7.97;1:5:8.86;1:6:5.96;1:72:-3.87;1:86:-2.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-4]753[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexan-1-ol; Cyclohexanol; Hexahydrophenol; Hexalin; cyclohexanol; cyclohexyl-alcohol; tramadol",
            "KEGG: C00854",
            "MetaCyc: CYCLOHEXANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.48,
        "deltagerr": 1.72,
        "formula": "C6H12O",
        "id": "cpd00636",
        "inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Hexalin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.18",
        "pkb": "1:4:-1.41",
        "smiles": "OC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "met-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2-Amino-4-(methylthio)butyric acid; D-2-amino-4-(methylthio)butyric acid; D-Methionine; D-methionine",
            "BiGG: met__D",
            "EcoCyc: CPD-218",
            "KEGG: C00855",
            "MetaCyc: CPD-218",
            "iAF1260: met-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.47,
        "deltagerr": 0.94,
        "formula": "C5H11NO2S",
        "id": "cpd00637",
        "inchikey": "FFEARJCKVFRZRR-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "D-Methionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.53",
        "pkb": "1:4:9.50",
        "smiles": "CSCC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dnad",
        "abstract_compound": null,
        "aliases": [
            "Name: Deamido-NAD; Deamido-NAD+; Deamino-NAD+; NAAD; NaAD; NaADN; deamido-NAD; deamido-NAD+; deamidonicotinamide adenine dinucleoetide; deamino-NAD+; nicotinate adenine dinucleotide",
            "AraCyc: DEAMIDO-NAD",
            "BiGG: dnad",
            "BrachyCyc: DEAMIDO-NAD",
            "KEGG: C00857",
            "MetaCyc: DEAMIDO-NAD"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -347.73,
        "deltagerr": 1.57,
        "formula": "C21H24N6O15P2",
        "id": "cpd00638",
        "inchikey": "SENPVEZBRZQVST-HISDBWNOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "Deamido-NAD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.66;1:22:3.38;1:26:1.71;1:36:11.70;1:43:1.80",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:36:-4.22",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formononetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-O-methyldaidzein; 7-hydroxy-4'-methoxyisoflavone; Formononetin; formononetin",
            "AraCyc: FORMONONETIN",
            "CornCyc: FORMONONETIN",
            "KEGG: C00858",
            "MetaCyc: FORMONONETIN",
            "PlantCyc: FORMONONETIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -45.21,
        "deltagerr": 2.43,
        "formula": "C16H11O4",
        "id": "cpd00639",
        "inchikey": "HKQYGTCOTHHOMP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Formononetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:6.48",
        "pkb": "1:8:-8.20;1:9:-5.47;1:17:-4.71;1:20:-7.99",
        "smiles": "COc1ccc(-c2coc3cc([O-])ccc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: GA1; Gibberellin 1; Gibberellin A1; gibberellin 1; gibberellin A1",
            "AraCyc: CPD1F-139",
            "BrachyCyc: CPD1F-139",
            "CornCyc: CPD1F-139",
            "KEGG: C00859",
            "MetaCyc: CPD1F-139"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O6",
        "id": "cpd00640",
        "inchikey": "JLJLRLWOEMWYQK-SNTJWBGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Gibberellin 1",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.20;1:23:14.45;1:24:19.33",
        "pkb": "1:18:-7.16;1:23:-3.04;1:24:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "histd",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Histidinol; L-histidinol; histidinol; histidol",
            "AraCyc: HISTIDINOL",
            "BiGG: histd",
            "BrachyCyc: HISTIDINOL",
            "KEGG: C00860",
            "MetaCyc: HISTIDINOL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.42,
        "deltagerr": 0.96,
        "formula": "C6H12N3O",
        "id": "cpd00641",
        "inchikey": "ZQISRDCJNBUVMM-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "L-Histidinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.32;1:9:15.19",
        "pkb": "1:2:6.27;1:9:-2.75;1:10:9.22",
        "smiles": "[NH3+][C@H](CO)Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rml",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-fructose; 6-deoxy-L-sorbose; L-Rhamnulose; L-rhamnulose; keto-L-rhamnulose; rhamnulose",
            "BiGG: rml",
            "BrachyCyc: RHAMNULOSE",
            "EcoCyc: RHAMNULOSE",
            "KEGG: C00861",
            "MetaCyc: CPD-16566; RHAMNULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.04,
        "deltagerr": 0.33,
        "formula": "C6H12O5",
        "id": "cpd00642",
        "inchikey": "QZNPNKJXABGCRC-FUTKDDECSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "L-Rhamnulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.18;1:9:12.21;1:10:13.58;1:11:15.48",
        "pkb": "1:1:-3.33;1:8:-8.53;1:9:-3.98;1:10:-3.65;1:11:-3.05",
        "smiles": "C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methanofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbon dioxide reduction factor; Methanofuran",
            "KEGG: C00862",
            "MetaCyc: CPD-17181"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -466.4,
        "deltagerr": 2.88,
        "formula": "C34H40N4O15",
        "id": "cpd00643",
        "inchikey": "CKRUWFDORAQSRC-HDLCADABSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "Methanofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:14.20;1:26:3.19;1:35:2.70;1:36:13.65;1:49:4.08;1:51:3.60;1:53:5.15",
        "pkb": "1:7:7.81",
        "smiles": "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCC(C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pnto-R",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-N-(2,4-dihydroxy-3,3-dimethyl-oxobutyl)-beta-alanine; (R)-Pantothenate; (R)-pantothenate; (R)-pantothenic acid; 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate; D-pantothenate; D-pantothenic acid; PAN; Pantothenate; Pantothenic acid; R-Pantothenate; Vitamin_B5; beta-alanine, (R)-N-(2,4-dihydroxy-3,3-dimethyl-oxobutyl)-; vitamin B5",
            "AraCyc: PANTOTHENATE",
            "BiGG: pnto__R",
            "BrachyCyc: PANTOTHENATE",
            "KEGG: C00864",
            "MetaCyc: PANTOTHENATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.78,
        "deltagerr": 1.07,
        "formula": "C9H16NO5",
        "id": "cpd00644",
        "inchikey": "GHOKWGTUZJEAQD-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "PAN",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.69;1:8:15.92;1:10:15.05;1:14:4.35",
        "pkb": "1:4:-3.81;1:9:-5.78;1:10:-2.79",
        "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxostearate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxooctadecanoic acid; 2-Oxostearate; 2-oxostearate",
            "KEGG: C00869",
            "MetaCyc: 2-OXOSTEARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 233.31,
        "deltagerr": 1.37,
        "formula": "C18H33O3",
        "id": "cpd00645",
        "inchikey": "JUCAMRNDACLKGY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "2-Oxostearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.60",
        "pkb": "1:9:-9.66",
        "smiles": "CCCCCCCCCCCCCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PNP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxynitrobenzene; 4-Nitrophenol; 4-hydroxynitrobenzene; 4-nitrophenol; Niphen; PNP; niphen; p-Nitrophenol; p-nitrophenol; para-nitrophenol",
            "AraCyc: P-NITROPHENOL",
            "BiGG: 4nph",
            "ChlamyCyc: P-NITROPHENOL",
            "KEGG: C00870",
            "MetaCyc: P-NITROPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5NO3",
        "id": "cpd00646",
        "inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "PNP",
        "notes": [
            "GC"
        ],
        "pka": "1:9:7.07",
        "pkb": "1:9:-7.13",
        "smiles": "O=[N+]([O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminomalonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminomalonic acid; Aminomalonate; Aminomalonic acid; aminomalonate; aminomalonic acid",
            "EcoCyc: AMINOMALONATE",
            "KEGG: C00872",
            "MetaCyc: AMINOMALONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -128.38,
        "deltagerr": 0.39,
        "formula": "C3H4NO4",
        "id": "cpd00647",
        "inchikey": "JINBYESILADKFW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Aminomalonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:0.45;1:8:3.68",
        "pkb": "1:4:8.50",
        "smiles": "[NH3+]C(C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Angiotensin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Angiotensin I; Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu; angiotensin I",
            "AraCyc: CPD-13004",
            "KEGG: C00873",
            "MetaCyc: CPD-13004"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -277.41,
        "deltagerr": 7.0,
        "formula": "C62H90N17O14",
        "id": "cpd00648",
        "inchikey": "ORWYRWWVDCYOMK-HBZPZAIKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1296.0,
        "name": "Angiotensin I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.71;1:61:9.52;1:92:3.10",
        "pkb": "1:7:8.20;1:14:-1.01;1:17:11.90;1:34:6.93;1:61:-5.96;1:85:6.32",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coenzyme F420",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme F420; Oxidized coenzyme F420",
            "AlgaGEM: S_Coenzyme_32_F420_c",
            "BiGG: f420_2",
            "KEGG: C00876"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -639.42,
        "deltagerr": 3.23,
        "formula": "C29H31N5O18P",
        "id": "cpd00649",
        "inchikey": "BEUZRXRCQLIWPE-NALJQGANSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 769.0,
        "name": "Coenzyme F420",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.30;1:15:9.56;1:30:1.78;1:33:12.77;1:38:13.90;1:48:3.11;1:50:4.33;1:53:3.71",
        "pkb": "1:15:-5.98",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butd2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-But-2-enoyl-CoA; (E)-but-2-enoyl-CoA; 2-Butenoyl-CoA; 2-butenoyl-CoA; But-2-enoyl-CoA; Crotonoyl-CoA; Crotonyl-CoA; M_Crotonyl_Coa; but-2-enoyl-CoA; crotonoyl-CoA; crotonyl-CoA; crotonyl-S-CoA; crotonyl-coenzyme A; trans-But-2-enoyl-CoA; trans-but-2-enoyl-CoA; trans-butyr-2-enoyl-CoA",
            "AraCyc: CROTONYL-COA",
            "BiGG: b2coa",
            "BrachyCyc: CROTONYL-COA",
            "KEGG: C00877",
            "MetaCyc: CROTONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -761.78,
        "deltagerr": 3.58,
        "formula": "C25H36N7O17P3S",
        "id": "cpd00650",
        "inchikey": "KFWWCMJSYSSPSK-BOGFJHSMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "Crotonyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Arabinonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Arabinonate; D-Arabinonic acid; D-arabinonate; D-arabinonic acid; D-arabonate",
            "EcoCyc: CPD-1114",
            "KEGG: C00878",
            "MetaCyc: CPD-1114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.05,
        "deltagerr": 0.29,
        "formula": "C5H9O6",
        "id": "cpd00651",
        "inchikey": "QXKAIJAYHKCRRA-JJYYJPOSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "D-Arabinonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.82;1:7:3.39;1:8:13.71;1:9:14.84;1:10:12.77",
        "pkb": "1:1:-2.97;1:8:-3.53;1:9:-3.72;1:10:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galctr-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactarate; D-Galactaric acid; D-Mucic acid; D-galactarate; Galactarate; Galactaric acid; Mucic acid; galactarate; galactaric acid; meso-galactarate; mucate; mucic acid",
            "BiGG: galct__D",
            "EcoCyc: D-GALACTARATE",
            "KEGG: C00879; C01807",
            "MetaCyc: D-GALACTARATE",
            "TS_Athaliana: met185_c; met185_m; met185_p; met185_v"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -234.47,
        "deltagerr": 0.4,
        "formula": "C6H8O8",
        "id": "cpd00652",
        "inchikey": "DSLZVSRJTYRBFB-DUHBMQHGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "D-Mucic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.83;1:3:14.25;1:6:15.28;1:8:3.54;1:10:12.60;1:12:13.34",
        "pkb": "1:10:-4.25;1:12:-4.25;1:13:-3.73;1:14:-3.73",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galctn-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactonate; D-Galactonic acid; D-galactonate",
            "AlgaGEM: S_D_45_Galactonate_c",
            "BiGG: galctn__D",
            "EcoCyc: D-GALACTONATE",
            "KEGG: C00880",
            "MetaCyc: D-GALACTONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd00653",
        "inchikey": "RGHNJXZEOKUKBD-MGCNEYSASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "D-Galactonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:9:15.87;1:10:12.59;1:11:14.22;1:12:13.36",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.65;1:11:-3.72;1:12:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dcyt",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxycytidine; 2'-deoxycytidine; Deoxycytidine; d-cytidine; deoxycytidine",
            "AraCyc: DEOXYCYTIDINE",
            "BiGG: dcyt",
            "BrachyCyc: DEOXYCYTIDINE",
            "KEGG: C00881",
            "MetaCyc: DEOXYCYTIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.6,
        "deltagerr": 1.04,
        "formula": "C9H13N3O4",
        "id": "cpd00654",
        "inchikey": "CKTSBUTUHBMZGZ-SHYZEUOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Deoxycytidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.89;1:15:14.79;1:16:19.22",
        "pkb": "1:3:-4.79;1:9:4.34;1:13:-3.24;1:15:-2.98",
        "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dpcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Dephospho-CoA; 3'-dephospho-CoA; 3-dephospho-CoA; Dephospho-CoA; Dephosphocoenzyme A; dephospho-CoA; dephosphocoenzyme A",
            "AraCyc: DEPHOSPHO-COA",
            "BiGG: dpcoa",
            "BrachyCyc: DEPHOSPHO-COA",
            "KEGG: C00882",
            "MetaCyc: DEPHOSPHO-COA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -221.29,
        "deltagerr": 1.99,
        "formula": "C21H33N7O13P2S",
        "id": "cpd00655",
        "inchikey": "KDTSHFARGAKYJN-IBOSZNHHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 685.0,
        "name": "Dephospho-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.34;1:22:1.86;1:26:2.29;1:32:12.95;1:42:10.07",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:32:-3.81",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galman",
        "abstract_compound": null,
        "aliases": [
            "Name: Galactomannan; Galactomannoglycan",
            "BiGG: galman",
            "KEGG: C00883; G10130",
            "iYO844: galman"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd00656",
        "inchikey": "OMDQUFIYNPYJFM-XKDAHURESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Galactomannan",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.30;1:14:13.84;1:16:11.22;1:19:12.41;1:24:14.34;1:27:11.96;1:28:12.86;1:32:14.92",
        "pkb": "1:9:-3.69;1:14:-3.94;1:16:-4.39;1:19:-3.95;1:24:-3.68;1:27:-3.95;1:28:-3.65;1:32:-3.68",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homocarnosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Homocarnosine; L-Homocarnosine; N-(4-Amino-1-oxobutyryl)histidine; gamma-Aminobutyryl histidine; gamma-aminobutyrylhistidine; homocarnosine",
            "BiGG: hcarn",
            "JP_Creinhardtii_MSB: M_hcarn_c",
            "KEGG: C00884",
            "MetaCyc: CPD-12185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.97,
        "deltagerr": 1.35,
        "formula": "C10H16N4O3",
        "id": "cpd00657",
        "inchikey": "CCLQKVKJOGVQLU-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Homocarnosine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.02;1:9:3.45;1:10:13.88",
        "pkb": "1:2:6.55;1:16:9.99;1:17:-1.85",
        "smiles": "[NH3+]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ichor",
        "abstract_compound": null,
        "aliases": [
            "Name: Isochorismate; Isochorismic acid; isochorismate",
            "AraCyc: ISOCHORISMATE",
            "BiGG: ichor",
            "BrachyCyc: ISOCHORISMATE",
            "KEGG: C00885",
            "MetaCyc: ISOCHORISMATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -106.83,
        "deltagerr": 1.85,
        "formula": "C10H8O6",
        "id": "cpd00658",
        "inchikey": "NTGWPRCCOQCMGE-YUMQZZPRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Isochorismate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.58;1:9:3.97;1:14:3.18",
        "pkb": "1:5:-3.57;1:11:-5.10",
        "smiles": "C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n2o",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinitrogen monoxide; Dinitrogen oxide; N2O; Nitrous oxide; Nitrous_oxide; nitrous oxide",
            "BiGG: n2o",
            "ChlamyCyc: NITROUS-OXIDE",
            "EcoCyc: NITROUS-OXIDE",
            "KEGG: C00887",
            "MetaCyc: NITROUS-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.26,
        "deltagerr": 1.52,
        "formula": "N2O",
        "id": "cpd00659",
        "inchikey": "GQPLMRYTRLFLPF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Nitrous oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-1.18",
        "pkb": "",
        "smiles": "[N-]=[N+]=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C5:0-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentanoyl-CoA; Valeryl-coenzyme A; n-valeryl-CoA; pentanoyl-CoA; valeryl-CoA",
            "BiGG: ptcoa",
            "KEGG: C00888",
            "MetaCyc: PENTANOYLCOA-CPD",
            "iAbaylyiv4: C5:0-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -378.76,
        "deltagerr": 1.94,
        "formula": "C26H40N7O17P3S",
        "id": "cpd00660",
        "inchikey": "RXUATCUKICAIOA-ZMHDXICWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.0,
        "name": "Pentanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregnan-21-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)]acetaldehyde; Pregnan-21-al; pregnan-21-al",
            "KEGG: C00891",
            "MetaCyc: PREGNAN-21-AL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.18,
        "deltagerr": 7.26,
        "formula": "C21H34O",
        "id": "cpd00661",
        "inchikey": "UJWPMRYSXHLYMB-GCOKGBOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Pregnan-21-al",
        "notes": [
            "GC"
        ],
        "pka": "1:17:17.92",
        "pkb": "1:22:-6.95",
        "smiles": "C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregnan-21-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)]ethanol; 5-beta-Pregnan-21-ol; Pregnan-21-ol; pregnan-21-ol",
            "KEGG: C00892",
            "MetaCyc: PREGNAN-21-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.3,
        "deltagerr": 7.26,
        "formula": "C21H36O",
        "id": "cpd00662",
        "inchikey": "DBMUNIJZUYVPCQ-GCOKGBOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Pregnan-21-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:17.11",
        "pkb": "1:22:-1.88",
        "smiles": "C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acrylyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Acryloyl-CoA; Acrylyl-CoA; Propenoyl-CoA; acryloyl-CoA; acrylyl-CoA; acrylyl-coenzyme A; propenoyl-CoA",
            "AraCyc: ACRYLYL-COA",
            "BiGG: pp2coa; prpncoa",
            "BrachyCyc: ACRYLYL-COA",
            "KEGG: C00894",
            "MetaCyc: ACRYLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -421.47,
        "deltagerr": 2.0,
        "formula": "C24H34N7O17P3S",
        "id": "cpd00663",
        "inchikey": "POODSGUMUCVRTR-IEXPHMLFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "Acrylyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tos-Lys-CH2Cl",
        "abstract_compound": null,
        "aliases": [
            "Name: Tos-Lys-CH2Cl",
            "KEGG: C00896"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22ClN2O3S",
        "id": "cpd00664",
        "inchikey": "RDFCSSHDJSZMTQ-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Tos-Lys-CH2Cl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:9.87;1:7:15.48",
        "pkb": "1:8:-8.03;1:19:10.47",
        "smiles": "Cc1ccc(S(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)CCl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Maltose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Malt sugar; alpha-Maltose; alpha-maltose",
            "AraCyc: ALPHA-MALTOSE",
            "BrachyCyc: ALPHA-MALTOSE",
            "ChlamyCyc: ALPHA-MALTOSE",
            "KEGG: C00897",
            "MetaCyc: ALPHA-MALTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.76,
        "deltagerr": 3.02,
        "formula": "C12H22O11",
        "id": "cpd00665",
        "inchikey": "GUBGYTABKSRVRQ-ASMJPISFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "alpha-Maltose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tartr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Tartaric acid; (+)-tartrate; (2R,3R)-Tartaric acid; (2R,3R)-tartaric acid; (2R,3R)-tartrate; (R,R)-Tartaric acid; (R,R)-Tartrate; (R,R)-tartrate; 2,3-Dihydroxybutanedioic acid; L(+)-tartaric acid; L-Tartaric acid; L-tartarate; L-tartaric acid; L-tartrate; L-threarate; Tartaric acid; Tartrate; tartaric acid; tartrate; weinsaeure",
            "BiGG: tartr__D; tartr__L",
            "EcoCyc: TARTRATE",
            "KEGG: C00898",
            "MetaCyc: TARTRATE",
            "PlantCyc: TARTRATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -200.09,
        "deltagerr": 0.35,
        "formula": "C4H4O6",
        "id": "cpd00666",
        "inchikey": "FEWJPZIEWOKRBE-JCYAYHJZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Tartrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.72;1:3:18.02;1:6:4.79;1:9:13.03;1:10:14.44",
        "pkb": "1:9:-4.33;1:10:-4.33",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-cis-Retinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-cis-Retinol; 11-cis-retinol",
            "BiGG: retinol_cis_11",
            "CornCyc: CPD-882",
            "JP_Creinhardtii_MSB: M_retinol_DASH_cis_DASH_11_s",
            "KEGG: C00899",
            "MetaCyc: CPD-882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 354.28,
        "deltagerr": 2.53,
        "formula": "C20H30O",
        "id": "cpd00667",
        "inchikey": "FPIPGXGPPPQFEQ-IOUUIBBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "11-cis-Retinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.44",
        "pkb": "1:21:-2.17",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\CO)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alac-S",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetolactate; 2-aceto-lactate; ALCTT; S-2-Acetolactate",
            "AlgaGEM: S_2_45_Acetolactate_c",
            "AraGEM: S_2_45_Acetolactate_c",
            "BiGG: alac__S",
            "DF_Athaliana: 2-ACETO-LACTATE",
            "KEGG: C00900"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.14,
        "deltagerr": 0.41,
        "formula": "C5H7O4",
        "id": "cpd00668",
        "inchikey": "NMDWGEGFJUBKLB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "ALCTT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.45;1:5:18.13;1:9:12.42",
        "pkb": "1:7:-8.14;1:9:-4.59",
        "smiles": "CC(=O)C(C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxohexanoate; 2-Oxohexanoic acid; 2-ketocaproate; 2-oxohexanoate; alpha-Ketocaproic acid; alpha-ketocaproate",
            "KEGG: C00902",
            "MetaCyc: 2-OXOHEXANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.6,
        "deltagerr": 0.33,
        "formula": "C6H9O3",
        "id": "cpd00669",
        "inchikey": "XNIHZNNZJHYHLC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "2-Oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.53",
        "pkb": "1:4:-9.66",
        "smiles": "CCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-cinnamaldehyde; 2-propenal, 3-phenyl-; 3-phenylacrylaldehyde; Cassia aldehyde; Cinnamaldehyde; Zimtaldehyde; cinnamal; cinnamaldehyde; cinnamic aldehyde; phenylacrolein; trans-cinnamaldehyde; zimtaldehyde",
            "AraCyc: CINNAMALDEHYDE",
            "BrachyCyc: CINNAMALDEHYDE",
            "ChlamyCyc: CINNAMALDEHYDE",
            "KEGG: C00903",
            "MetaCyc: CINNAMALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.63,
        "deltagerr": 0.78,
        "formula": "C9H8O",
        "id": "cpd00670",
        "inchikey": "KJPRLNWUNMBNBZ-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Cinnamaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.44",
        "smiles": "O=C/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citramalyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Citramalyl-CoA",
            "KEGG: C00904"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -528.94,
        "deltagerr": 1.9,
        "formula": "C26H37N7O20P3S",
        "id": "cpd00671",
        "inchikey": "XYGOWHUIVNMEIA-NOUMMWROSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "Citramalyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.03;1:34:0.91;1:35:5.94;1:49:0.82;1:54:3.61",
        "pkb": "1:41:-1.06;1:43:4.90;1:45:-7.46",
        "smiles": "CC(O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fruur",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructuronate; D-Fructuronic acid",
            "BiGG: fruur",
            "KEGG: C00905",
            "iAF1260: fruur",
            "iAG612: cbs_290",
            "iAO358: cll_381"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.6,
        "deltagerr": 0.46,
        "formula": "C6H9O7",
        "id": "cpd00672",
        "inchikey": "PTCIWUZVDIQTOW-XDJBDKDSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "D-Fructuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.78;1:9:14.70;1:10:14.03;1:12:3.21",
        "pkb": "1:3:-4.48;1:5:-4.86;1:7:-4.04;1:9:-3.45;1:10:-3.77",
        "smiles": "O=C([O-])[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56dthm",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dihydro-5-methyluracil; 5,6-Dihydrothymine; 5,6-dihydrothymine; Dihydrothymine; dihydrothymine",
            "AraCyc: DIHYDRO-THYMINE",
            "BiGG: 56dthm",
            "CornCyc: DIHYDRO-THYMINE",
            "KEGG: C00906",
            "MetaCyc: DIHYDRO-THYMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.19,
        "deltagerr": 0.84,
        "formula": "C5H8N2O2",
        "id": "cpd00673",
        "inchikey": "NBAKTGXDIBVZOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Dihydrothymine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.70;1:8:18.80",
        "pkb": "1:9:-7.38",
        "smiles": "CC1CNC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin C1a",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin C1a; gentamicin C1a; gentamycin C1a",
            "KEGG: C00908",
            "MetaCyc: CPD-14216"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 208.49,
        "deltagerr": 2.89,
        "formula": "C19H44N5O7",
        "id": "cpd00674",
        "inchikey": "VEGXETMJINRLTH-BOZYPMBZSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "Gentamicin C1a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.55;1:16:13.84;1:20:13.16",
        "pkb": "1:14:-3.78;1:16:-3.42;1:17:9.46;1:19:8.65;1:20:-3.63;1:21:7.56;1:30:9.09;1:31:9.90",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LTA4",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6S,7E,9E,11Z,14Z)-5,6-Epoxyicosa-7,9,11,14-tetraenoate; (5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid; (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6S)-5,6-epoxyicosa-7,9,11,14-tetraenoate; LTA4; Leukotriene A4; leukotriene A(4); leukotriene A4",
            "AraCyc: CPD-8892",
            "BiGG: leuktrA4",
            "CornCyc: CPD-8892",
            "KEGG: C00909",
            "MetaCyc: CPD-8892"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.45,
        "deltagerr": 2.9,
        "formula": "C20H29O3",
        "id": "cpd00675",
        "inchikey": "UFPQIRYSPUYQHK-XWYPZHSRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "LTA4",
        "notes": [
            "GC"
        ],
        "pka": "1:12:4.49",
        "pkb": "1:3:-4.23",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H]1O[C@@H]1CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribonucleoside",
            "KEGG: C00911",
            "iRS1563: M_C00911_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O4R",
        "id": "cpd00676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Ribonucleoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.08;1:8:14.83;1:9:12.78",
        "pkb": "1:3:-4.15;1:6:-3.63;1:8:-2.98;1:9:-3.65",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyladenine; 3-methyladenine",
            "AraCyc: 3-Methyl-Adenines",
            "CornCyc: 3-Methyl-Adenines",
            "EcoCyc: 3-Methyl-Adenines",
            "KEGG: C00913",
            "MetaCyc: 3-Methyl-Adenines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.79,
        "deltagerr": 0.67,
        "formula": "C6H7N5",
        "id": "cpd00677",
        "inchikey": "FSASIHFSFGAIJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "3-Methyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.31",
        "pkb": "1:6:-2.36;1:7:2.26;1:8:-7.51",
        "smiles": "Cn1cnc(N)c2ncnc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl viologen",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl viologen; benzyl viologen",
            "KEGG: C00915",
            "MetaCyc: CPD-17537"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 370.33,
        "deltagerr": 3.16,
        "formula": "C24H22N2",
        "id": "cpd00678",
        "inchikey": "LUAZZOXZPVVGSO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Benzyl viologen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephalosporin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephalosporin C; cephalosporin C; cephalosporin-C",
            "EcoCyc: CEPHALOSPORIN-C",
            "KEGG: C00916",
            "MetaCyc: CEPHALOSPORIN-C"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -256.55,
        "deltagerr": 1.98,
        "formula": "C16H20N3O8S",
        "id": "cpd00679",
        "inchikey": "HOKIDJSKDBPKTQ-GLXFQSAKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Cephalosporin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.72;1:10:11.93;1:13:3.50;1:27:1.83",
        "pkb": "1:18:-1.57;1:22:-7.01;1:26:9.22",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cm",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloramphenicol; chloramphenicol",
            "BiGG: cm",
            "CornCyc: CHLORAMPHENICOL",
            "KEGG: C00918",
            "MaizeCyc: CHLORAMPHENICOL",
            "MetaCyc: CHLORAMPHENICOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12Cl2N2O5",
        "id": "cpd00680",
        "inchikey": "WIIZWVCIJKGZOK-RKDXNWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Chloramphenicol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.55;1:9:8.69;1:13:15.09",
        "pkb": "1:6:-3.42;1:13:-2.79",
        "smiles": "O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chols",
        "abstract_compound": null,
        "aliases": [
            "Name: Choline sulfate; choline sulfate",
            "BiGG: chols",
            "KEGG: C00919",
            "MetaCyc: CPD-543",
            "iJN746: chols",
            "iYO844: chols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.31,
        "deltagerr": 2.09,
        "formula": "C5H13NO4S",
        "id": "cpd00681",
        "inchikey": "WXCQAWGXWVRCGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Choline sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:-1.88",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCOS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CoA-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: CoA-glutathione; CoA-glutathione mixed disulfide; Coenzyme A-glutathione mixed disulfide; coenzyme A-glutathione mixed disulfide",
            "KEGG: C00920",
            "MetaCyc: CPD-322"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -509.9,
        "deltagerr": 2.73,
        "formula": "C31H46N10O22P3S2",
        "id": "cpd00682",
        "inchikey": "JYKWMJBUIXNJOG-QEWSFFBISA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1068.0,
        "name": "CoA-glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.59;1:19:1.56;1:41:0.77;1:42:5.90;1:45:2.11;1:49:3.07",
        "pkb": "1:5:9.31;1:36:4.14",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhpt",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydropteroate; 7,8-dihydropteroate; Dihydropteroate; H2Pte; dihydropterate; dihydropteroate",
            "AraCyc: 7-8-DIHYDROPTEROATE",
            "BiGG: dhpt",
            "BrachyCyc: 7-8-DIHYDROPTEROATE",
            "KEGG: C00921",
            "MetaCyc: 7-8-DIHYDROPTEROATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -2.14,
        "deltagerr": 2.78,
        "formula": "C14H13N6O3",
        "id": "cpd00683",
        "inchikey": "WBFYVDCHGVNRBH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Dihydropteroate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.08;1:8:7.63;1:10:18.29;1:13:17.53;1:14:17.23;1:22:4.72",
        "pkb": "1:3:-0.21;1:6:-4.93;1:13:-1.60;1:14:1.75",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethylmaleic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dimethylmaleate; 2,3-dimethylmaleate; 2,3-dimethylmaleic acid; Dimethylmaleic acid; dimethylmaleate",
            "KEGG: C00922",
            "MetaCyc: DIMETHYLMAL-CPD"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.67,
        "deltagerr": 0.65,
        "formula": "C6H6O4",
        "id": "cpd00684",
        "inchikey": "CGBYBGVMDAPUIH-ARJAWSKDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Dimethylmaleic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.16;1:9:5.99",
        "pkb": "",
        "smiles": "C/C(C(=O)[O-])=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome",
            "BiGG: ficytC; ficytc; ficytcc553",
            "KEGG: C00923"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H30FeN4O4",
        "id": "cpd00685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.0,
        "name": "Ferricytochrome",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome",
            "BiGG: focytC; focytc; focytcc553",
            "KEGG: C00924"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H30FeN4O4",
        "id": "cpd00686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.0,
        "name": "Ferrocytochrome",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isonocardicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate; (2S)-2-amino-4-{4-[(1E)-{[(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl}(hydroxyimino)methyl]phenoxy}butanoate; 1-Azetidineacetic acid; 1-azetidineacetic acid; Isonocardicin A; isonocardicin A; isonocardicin B",
            "KEGG: C00927",
            "MetaCyc: CPD-19209; ISONOCARDICIN-A"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -221.0,
        "deltagerr": 3.96,
        "formula": "C23H23N4O9",
        "id": "cpd00687",
        "inchikey": "CTNZOGJNVIFEBA-MOKAZRKYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "Isonocardicin A",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.61;1:6:16.80;1:17:3.09;1:22:9.69;1:34:1.74;1:36:7.28",
        "pkb": "1:11:-0.10;1:22:-5.96;1:33:9.06",
        "smiles": "[NH3+][C@@H](CCOc1ccc(/C(=N/O)C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioglycol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Mercaptoethanol; 2-mercaptoethanol; Mercaptoethanol; Thioglycol; beta-mercaptoethanol; hydroxyethyl sulfide",
            "AraCyc: 2-MERCAPTOETHANOL",
            "EcoCyc: 2-MERCAPTOETHANOL",
            "KEGG: C00928",
            "MetaCyc: 2-MERCAPTOETHANOL",
            "PlantCyc: 2-MERCAPTOETHANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.88,
        "deltagerr": 0.84,
        "formula": "C2H6OS",
        "id": "cpd00688",
        "inchikey": "DGVVWUTYPXICAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "Thioglycol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.25;1:4:9.97",
        "pkb": "1:3:-2.55",
        "smiles": "OCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppbng",
        "abstract_compound": null,
        "aliases": [
            "Name: Porphobilinogen; porphobilinogen",
            "AraCyc: PORPHOBILINOGEN",
            "BiGG: ppbng",
            "BrachyCyc: PORPHOBILINOGEN",
            "KEGG: C00931",
            "MetaCyc: PORPHOBILINOGEN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -2.69,
        "deltagerr": 0.94,
        "formula": "C10H13N2O4",
        "id": "cpd00689",
        "inchikey": "QSHWIQZFGQKFMA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Porphobilinogen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.69;1:9:4.40;1:16:3.66",
        "pkb": "1:12:8.78",
        "smiles": "[NH3+]Cc1[nH]cc(CCC(=O)[O-])c1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinapine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-sinapoylcholine; Sinapine; Sinapoylcholine; sinapine; sinapoylcholine",
            "AraCyc: O-SINAPOYLCHOLINE",
            "BrachyCyc: O-SINAPOYLCHOLINE",
            "CornCyc: O-SINAPOYLCHOLINE",
            "KEGG: C00933",
            "MetaCyc: O-SINAPOYLCHOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.92,
        "deltagerr": 2.65,
        "formula": "C16H24NO5",
        "id": "cpd00690",
        "inchikey": "HUJXHFRXWWGYQH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Sinapine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.29",
        "pkb": "1:7:-4.60;1:9:-5.42;1:10:-5.22;1:16:-6.84",
        "smiles": "COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-arabinose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-L-arabinopyranose; UDP-L-arabinose; UDP-beta-L-arabinopyranose",
            "AraCyc: CPD-12513",
            "BiGG: udparab",
            "CornCyc: CPD-12513",
            "KEGG: C00935; G11111",
            "MetaCyc: CPD-12513"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -521.2,
        "deltagerr": 1.23,
        "formula": "C14H20N2O16P2",
        "id": "cpd00691",
        "inchikey": "DQQDLYVHOTZLOR-IAZOVDBXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "UDP-L-arabinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.70;1:10:9.70;1:14:13.39;1:20:3.18;1:24:1.73;1:30:12.09;1:33:14.09;1:34:14.89",
        "pkb": "1:9:-3.79;1:14:-3.66;1:30:-3.96;1:33:-3.67;1:34:-3.53",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lald-D",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Lactaldehyde; (R)-lactaldehyde; D-2-Hydroxypropionaldehyde; D-2-hydroxy-propionaldehyde; D-Lactaldehyde; D-lactaldehyde",
            "BiGG: lald__D",
            "BrachyCyc: CPD-358",
            "EcoCyc: CPD-358",
            "KEGG: C00937",
            "MetaCyc: CPD-358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.79,
        "deltagerr": 0.17,
        "formula": "C3H6O2",
        "id": "cpd00693",
        "inchikey": "BSABBBMNWQWLLU-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "D-Lactaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.01",
        "pkb": "1:4:-3.23;1:5:-7.58",
        "smiles": "C[C@@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminoadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoadenosine",
            "KEGG: C00939"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -39.87,
        "deltagerr": 3.03,
        "formula": "C10H15N6O4",
        "id": "cpd00694",
        "inchikey": "ZDTFMPXQUSBYRL-UUOKFMHZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "2-Aminoadenosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:19.82;1:14:16.81;1:17:12.45;1:19:13.89;1:20:14.78",
        "pkb": "1:4:-5.48;1:7:0.55;1:12:5.83;1:13:-6.04;1:14:-7.00;1:17:-3.85;1:19:-3.67;1:20:-2.98",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxoglutaramate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ketoglutaramate; 2-Oxoglutaramate; 2-Oxoglutaramic acid; 2-keto-glutaramate; 2-oxoglutaramate; alpha-Ketoglutaramate",
            "CornCyc: 2-KETO-GLUTARAMATE",
            "KEGG: C00940",
            "MetaCyc: 2-KETO-GLUTARAMATE",
            "PoplarCyc: 2-KETO-GLUTARAMATE",
            "SoyCyc: 2-KETO-GLUTARAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.08,
        "deltagerr": 0.66,
        "formula": "C5H6NO4",
        "id": "cpd00695",
        "inchikey": "COJBGNAUUSNXHX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "2-Oxoglutaramate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.97;1:7:15.77",
        "pkb": "1:9:-1.93;1:10:-9.89",
        "smiles": "NC(=O)CCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "35ccmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic CMP; 3',5'-cyclic CMP; Cytidine 3',5'-cyclic monophosphate; cCMP; cyclic 3',5'-CMP; cyclic 3',5'-cytidine monophosphate; cyclic-CMP; cytidine 3',5'-cyclic monophosphate; cytidine cyclic-monophosphate",
            "BiGG: 35ccmp",
            "EcoCyc: CPD-683",
            "KEGG: C00941",
            "MetaCyc: CPD-683",
            "iIN800: 35ccmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.73,
        "deltagerr": 1.19,
        "formula": "C9H11N3O7P",
        "id": "cpd00696",
        "inchikey": "WCPTXJJVVDAEMW-XVFCMESISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "3',5'-Cyclic CMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.73;1:18:19.22;1:19:1.75",
        "pkb": "1:4:-4.80;1:8:-3.81;1:10:4.18",
        "smiles": "Nc1ccn([C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "35cgmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic GMP; 3',5'-cyclic GMP; Cyclic GMP; Guanosine 3',5'-cyclic monophosphate; Guanosine 3',5'-cyclic phosphate; cGMP; cyclic 3',5'-guanosine monophosphate; cyclic-GMP; guanosine 3',5'-cyclic phosphate; guanosine 3',5'-cyclic-monophosphate; guanosine cyclic-monophosphate; guanosine-cyclic-phosphoric-acid",
            "AraCyc: CGMP",
            "BiGG: 35cgmp",
            "ChlamyCyc: CGMP",
            "KEGG: C00942",
            "MetaCyc: CGMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -242.32,
        "deltagerr": 3.57,
        "formula": "C10H11N5O7P",
        "id": "cpd00697",
        "inchikey": "ZOOGRGPOEVQQDX-UUOKFMHZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "cGMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.16;1:16:12.59;1:22:1.85",
        "pkb": "1:4:-2.64;1:7:0.50;1:11:-4.73;1:14:-5.62;1:16:-3.87",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "35cimp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic IMP; 3',5'-cyclic IMP; Inosine 3',5'-cyclic monophosphate; ainosine cyclic-monophosphate; cIMP; cyclic 3',5'-IMP; cyclic-3',5'-inosine monophosphate; cyclic-IMP; inosine 3',5'-cyclic phosphate; inosine cyclic-3',5'-monophosphate; inosine-3',5'-cyclic monophosphate; inosine-3',5'-monophosphate; inosine-cyclic-phosphate; inosine-cyclic-phosphoric-acid",
            "BiGG: 35cimp",
            "KEGG: C00943",
            "MetaCyc: CPD-19758",
            "iIN800: 35cimp",
            "iMM904: 35cimp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -147.02,
        "deltagerr": 0.87,
        "formula": "C10H10N4O7P",
        "id": "cpd00698",
        "inchikey": "DMJWGQPYNRPLGA-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "3',5'-Cyclic IMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.59;1:17:8.93;1:21:1.86",
        "pkb": "1:6:-4.47;1:8:-5.29;1:9:0.56;1:11:-3.87",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3dhq",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydroquinate; 3-Dehydroquinic acid; 3-dehydroquinate; 3-dehydroquinic acid; 5-Dehydroquinate; 5-Dehydroquinic acid; 5-de-H-quinate; 5-dehydroquinate; 5-dehydroquinic acid; rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate",
            "AraCyc: DEHYDROQUINATE",
            "BiGG: 3dhq",
            "BrachyCyc: DEHYDROQUINATE",
            "KEGG: C00944",
            "MetaCyc: DEHYDROQUINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -147.71,
        "deltagerr": 1.47,
        "formula": "C7H9O6",
        "id": "cpd00699",
        "inchikey": "WVMWZWGZRAXUBK-SYTVJDICSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "5-Dehydroquinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.63;1:6:3.30;1:11:14.92;1:13:12.39",
        "pkb": "1:5:-4.07;1:11:-3.27;1:12:-8.06;1:13:-3.92",
        "smiles": "O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amp2p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-AMP; 2'-Adenylic acid; 2'-adenylic acid; AMP 2'-phosphate; Adenosine 2'-phosphate; Adenosine-2'-monophosphate; adenosine 2'-monophosphate; adenosine-2'-monophosphate",
            "BiGG: amp2p",
            "CornCyc: CPD-3705",
            "EcoCyc: CPD-3705",
            "KEGG: C00946",
            "MetaCyc: CPD-3705"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.05,
        "deltagerr": 0.62,
        "formula": "C10H12N5O7P",
        "id": "cpd00700",
        "inchikey": "QDFHPFSBQFLLSW-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "AMP 2'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.01;1:18:0.69;1:19:5.78;1:21:14.70;1:23:18.54",
        "pkb": "1:11:-7.46;1:12:-1.06;1:13:-3.69;1:21:-2.98;1:22:3.87;1:23:-6.38",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DTE",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-1,4-dimercaptobutane-2,3-diol; DTE; Dithioerythritol; dithioerythritol; erythro-1, 4-dimercapto-2,3-butanediol; erythro-1,4-Dimercapto-2,3-butanediol; erythro-1,4-dimercapto-2,3-butanediol",
            "KEGG: C00950",
            "MetaCyc: DITHIOERYTHRITOL",
            "PlantCyc: DITHIOERYTHRITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.01,
        "deltagerr": 1.65,
        "formula": "C4H10O2S2",
        "id": "cpd00701",
        "inchikey": "VHJLVAABSRFDPM-ZXZARUISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "DTE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.24;1:6:15.66;1:7:9.62;1:8:10.22",
        "pkb": "1:4:-3.29;1:6:-3.29",
        "smiles": "O[C@H](CS)[C@@H](O)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-estradiol; Estradiol; Estradiol-17beta; beta-Estradiol; beta-estradiol; estradiol; estradiol-17beta; oestradiol",
            "AraCyc: CPD-352",
            "BiGG: estradiol",
            "BrachyCyc: CPD-352",
            "KEGG: C00951",
            "MetaCyc: CPD-352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.54,
        "deltagerr": 4.33,
        "formula": "C18H24O2",
        "id": "cpd00702",
        "inchikey": "VOXZDWNPVJITMN-ZBRFXRBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Estradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38;1:20:10.33",
        "pkb": "1:14:-0.88;1:20:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ind3ac",
        "abstract_compound": null,
        "aliases": [
            "Name: (1H-indol-3-yl)acetate; (Indol-3-yl)acetate; (indol-3-yl)acetate; IAA; Indole-3-acetate; Indole-3-acetic acid; Indoleacetate; Indoleacetic acid; auxin; indole-3-acetate; indole-3-acetic acid; indoleacetate; indoleacetic acid",
            "AraCyc: INDOLE_ACETATE_AUXIN",
            "BiGG: ind3ac",
            "BrachyCyc: INDOLE_ACETATE_AUXIN",
            "KEGG: C00954",
            "MetaCyc: INDOLE_ACETATE_AUXIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 49.35,
        "deltagerr": 1.02,
        "formula": "C10H8NO2",
        "id": "cpd00703",
        "inchikey": "SEOVTRFCIGRIMH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Indoleacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.19;1:13:4.66",
        "pkb": "",
        "smiles": "O=C([O-])Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ind3eth",
        "abstract_compound": null,
        "aliases": [
            "Name: (indol-3-yl)ethanol; Indole-3-ethanol; Tryptophol; indole-3-ethanol; tryptophol",
            "AraCyc: CPD-341",
            "BiGG: ind3eth",
            "CornCyc: CPD-341",
            "KEGG: C00955",
            "MetaCyc: CPD-341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.19,
        "deltagerr": 1.04,
        "formula": "C10H11NO",
        "id": "cpd00704",
        "inchikey": "MBBOMCVGYCRMEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Tryptophol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.39;1:12:15.80",
        "pkb": "1:12:-2.44",
        "smiles": "OCCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L2aadp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-hexanedioate; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-amino-hexanedioic acid; L-2-aminoadipate; L-2-aminoadipic acid; L-2-aminohexanedioate; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid; L-alpha-aminoadipate; L-alpha-aminoadipic acid; L-aminoadipate; L-aminoadipic acid; hexanedioic acid, 2-amino-",
            "AraCyc: CPD-468",
            "BiGG: L2aadp",
            "BrachyCyc: CPD-468",
            "KEGG: C00956",
            "MetaCyc: CPD-468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.59,
        "deltagerr": 0.68,
        "formula": "C6H10NO4",
        "id": "cpd00705",
        "inchikey": "OYIFNHCXNCRBQI-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "L-2-Aminoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.42;1:9:2.01",
        "pkb": "1:11:9.53",
        "smiles": "[NH3+][C@@H](CCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mercppyr",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxo-3-sulfanylpropanoate; 3-Mercaptopyruvate; 3-Mercaptopyruvic acid; 3-mercaptopyruvate; 3-mercaptopyruvic acid; Mercaptopyruvate; beta-mercaptopyruvate; beta-thiopyruvate; mercaptopyruvate",
            "AraCyc: 3-MERCAPTO-PYRUVATE",
            "BiGG: mercppyr",
            "BrachyCyc: 3-MERCAPTO-PYRUVATE",
            "KEGG: C00957",
            "MetaCyc: 3-MERCAPTO-PYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.97,
        "deltagerr": 0.84,
        "formula": "C3H3O3S",
        "id": "cpd00706",
        "inchikey": "OJOLFAIGOXZBCI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "Mercaptopyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.63;1:6:2.91;1:7:9.61",
        "pkb": "1:4:-9.88",
        "smiles": "O=C([O-])C(=O)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: PGB1; Prostaglandin B1",
            "KEGG: C00959"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 189.91,
        "deltagerr": 1.85,
        "formula": "C20H31O4",
        "id": "cpd00707",
        "inchikey": "YBHMPNRDOVPQIN-VSOYFRJCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Prostaglandin B1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.77;1:22:4.30",
        "pkb": "1:8:-4.77;1:15:-1.59",
        "smiles": "CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)[O-])C(=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sterigmatocystin; sterigmatocystin",
            "KEGG: C00961",
            "MetaCyc: STERIGMATOCYSTIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.99,
        "deltagerr": 4.96,
        "formula": "C18H12O6",
        "id": "cpd00708",
        "inchikey": "UTSVPXMQSFGQTM-DCXZOGHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Sterigmatocystin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.38",
        "pkb": "1:10:-3.70;1:15:-8.23;1:16:-5.67;1:17:-5.02;1:21:-5.58;1:24:-4.52",
        "smiles": "COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_199",
        "abstract_compound": null,
        "aliases": [
            "Name: D-galactose; beta D-Galactose; beta-D-Galactose; beta-D-galactopyranose; beta-D-galactose; cerebrose; galactopyranose; galactopyranoside; galactose",
            "AraCyc: GALACTOSE",
            "BiGG: gal_bD",
            "BrachyCyc: GALACTOSE",
            "KEGG: C00962",
            "MetaCyc: GALACTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd00709",
        "inchikey": "WQZGKKKJIJFFOK-FPRJBGLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta D-Galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucoside",
            "KEGG: C00963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd00710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-trans-Carveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-trans-Carveol; (-)-trans-carveol; (4R,6S)-trans-carveol",
            "CornCyc: CPD-10051",
            "KEGG: C00964",
            "MetaCyc: CPD-10051",
            "PlantCyc: CPD-10051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.97,
        "deltagerr": 0.98,
        "formula": "C10H16O",
        "id": "cpd00711",
        "inchikey": "BAVONGHXFVOKBV-ZJUUUORDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-trans-Carveol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:18.21",
        "pkb": "1:10:-1.40",
        "smiles": "C=C(C)[C@@H]1CC=C(C)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dhp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydropantoate; 2-dehydropantoate; 2-keto-pantoate; 2-ketopantoate; ketopantoate",
            "AraCyc: 2-DEHYDROPANTOATE",
            "BiGG: 2dhp",
            "BrachyCyc: 2-DEHYDROPANTOATE",
            "KEGG: C00966",
            "MetaCyc: 2-DEHYDROPANTOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.89,
        "deltagerr": 1.21,
        "formula": "C6H9O4",
        "id": "cpd00712",
        "inchikey": "PKVVTUWHANFMQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "2-Dehydropantoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.98;1:6:3.25",
        "pkb": "1:1:-2.82;1:7:-9.84",
        "smiles": "CC(C)(CO)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "35cdamp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic dAMP",
            "BiGG: 35cdamp",
            "KEGG: C00968",
            "iIN800: 35cdamp",
            "iMM904: 35cdamp",
            "iND750: 35cdamp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.98,
        "deltagerr": 0.91,
        "formula": "C10H11N5O5P",
        "id": "cpd00713",
        "inchikey": "MKMZAENVDZADSW-RRKCRQDMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "3',5'-Cyclic dAMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.54;1:20:1.85",
        "pkb": "1:6:-7.78;1:8:-4.98;1:9:-1.03;1:14:3.96;1:15:-6.37",
        "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)([O-])OC[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxypropanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypropanal; 3-hydroxypropanal; 3-hydroxypropionaldehyde; hydroxypropionaldehyde",
            "BiGG: 3hppnl",
            "EcoCyc: HYDROXYPROPANAL",
            "KEGG: C00969",
            "MetaCyc: HYDROXYPROPANAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.84,
        "deltagerr": 0.19,
        "formula": "C3H6O2",
        "id": "cpd00714",
        "inchikey": "AKXKFZDCRYJKTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "3-Hydroxypropanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.27;1:4:15.78",
        "pkb": "1:4:-2.44;1:5:-7.00",
        "smiles": "O=CCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Pyridoxolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Pyridoxic acid lactone; 4-Pyridoxolactone; 4-pyridoxolactone",
            "BrachyCyc: CPD-375",
            "KEGG: C00971",
            "MetaCyc: CPD-375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.99,
        "deltagerr": 1.64,
        "formula": "C8H7NO3",
        "id": "cpd00715",
        "inchikey": "HHPDVQLBYQFYFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4-Pyridoxolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.30;1:9:13.39",
        "pkb": "1:6:-4.15;1:7:4.27;1:12:-9.61",
        "smiles": "Cc1ncc2c(c1O)C(=O)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic oxo acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic oxo acid",
            "KEGG: C00972"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O3R",
        "id": "cpd00716",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Aromatic oxo acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.81",
        "pkb": "1:5:-9.44",
        "smiles": "*CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromadendrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Aromadendrin; (+)-Dihydrokaempferol; (+)-aromadendrin; (+)-dihydrokaempferol; (2R,3R)-dihydrokaempferol; Aromadendrin; Dihydrokaempferol",
            "AraCyc: DIHYDROKAEMPFEROL-CMPD",
            "BrachyCyc: DIHYDROKAEMPFEROL-CMPD",
            "ChlamyCyc: DIHYDROKAEMPFEROL-CMPD",
            "KEGG: C00974",
            "MetaCyc: DIHYDROKAEMPFEROL-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.07,
        "deltagerr": 2.69,
        "formula": "C15H12O6",
        "id": "cpd00717",
        "inchikey": "PADQINQHPQKXNL-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Aromadendrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.13;1:13:12.34;1:15:7.75;1:21:9.73",
        "pkb": "1:5:-4.97;1:8:-8.43;1:10:-5.08;1:13:-4.04;1:15:-6.39;1:21:-5.96",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroxyfumarate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroxyfumarate; Dihydroxyfumaric acid; dihydroxyfumarate",
            "KEGG: C00975",
            "MetaCyc: CPD-640"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -211.72,
        "deltagerr": 0.65,
        "formula": "C4H2O6",
        "id": "cpd00718",
        "inchikey": "BZCOSCNPHJNQBP-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Dihydroxyfumarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.49;1:6:14.47;1:7:2.26;1:9:3.09",
        "pkb": "1:4:-7.53;1:6:-7.53",
        "smiles": "O=C([O-])/C(O)=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdpmanur",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-D-mannuronate; GDP-D-mannuronic acid; GDP-alpha-D-mannuronate; GDP-alpha-D-mannuronic acid; GDP-mannuronate; GDP-mannuronic acid",
            "AraCyc: CPD-1828",
            "CornCyc: CPD-1828",
            "KEGG: C00976",
            "MetaCyc: CPD-1828",
            "iAbaylyiv4: CPD-1828"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -716.3,
        "deltagerr": 3.68,
        "formula": "C16H20N5O17P2",
        "id": "cpd00719",
        "inchikey": "DNBSDUDYNPJVCN-LTDTZPPRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.0,
        "name": "GDP-D-mannuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.70;1:15:10.15;1:23:2.91;1:27:1.72;1:32:19.49;1:34:12.13;1:38:13.39;1:39:3.56",
        "pkb": "1:14:-3.85;1:34:-3.96;1:38:-3.73",
        "smiles": "Nc1nc2c(ncn2C2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Tryptophanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Tryptophanamide; L-tryptophanamide",
            "KEGG: C00977",
            "MetaCyc: CPD-584"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 145.37,
        "deltagerr": 1.15,
        "formula": "C11H14N3O",
        "id": "cpd00720",
        "inchikey": "JLSKPBDKNIXMBS-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "L-Tryptophanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.79;1:9:15.95",
        "pkb": "1:5:7.97;1:7:-4.43",
        "smiles": "NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylserotonin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-5-hydroxytryptamine; N-Acetylserotonin; N-acetyl-5-hydroxytryptamine; N-acetyl-serotonin",
            "AraCyc: N-ACETYL-SEROTONIN",
            "BiGG: Nacsertn",
            "ChlamyCyc: N-ACETYL-SEROTONIN",
            "KEGG: C00978",
            "MetaCyc: N-ACETYL-SEROTONIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.13,
        "deltagerr": 1.25,
        "formula": "C12H14N2O2",
        "id": "cpd00721",
        "inchikey": "MVAWJSIDNICKHF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "N-Acetylserotonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.38;1:10:9.56;1:13:16.20",
        "pkb": "1:10:-5.51;1:16:-1.57",
        "smiles": "CC(=O)NCCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acser",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-3-acetyloxy-2-aminopropanoate; O-Acetyl-L-serine; O-acetyl-L-serine; O-acetylserine; O3-Acetyl-L-serine; O3-acetyl-L-serine; acetylserine",
            "AraCyc: ACETYLSERINE",
            "BiGG: acser",
            "BrachyCyc: ACETYLSERINE",
            "KEGG: C00979",
            "MetaCyc: ACETYLSERINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.22,
        "deltagerr": 0.79,
        "formula": "C5H9NO4",
        "id": "cpd00722",
        "inchikey": "VZXPDPZARILFQX-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "O-Acetyl-L-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.86",
        "pkb": "1:4:8.60;1:10:-7.35",
        "smiles": "CC(=O)OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Renilla luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one; 2-deoxycoelenterazine; Renilla luciferin; coelenterazine h; renilla luciferin",
            "KEGG: C00982",
            "MetaCyc: RENILLA-LUCIFERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.63,
        "deltagerr": 3.17,
        "formula": "C26H21N3O2",
        "id": "cpd00723",
        "inchikey": "KAEGGIFPLJZUOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Renilla luciferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.45;1:9:11.59",
        "pkb": "1:8:-5.97;1:9:-4.72;1:14:-0.13",
        "smiles": "O=c1c(Cc2ccccc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol; alpha-D-Galactose; alpha-D-galactopyranose; alpha-D-galactose; alpha-galactose",
            "AraCyc: ALPHA-D-GALACTOSE",
            "BrachyCyc: ALPHA-D-GALACTOSE",
            "ChlamyCyc: ALPHA-D-GALACTOSE",
            "KEGG: C00984",
            "MetaCyc: ALPHA-D-GALACTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.46,
        "deltagerr": 0.34,
        "formula": "C6H12O6",
        "id": "cpd00724",
        "inchikey": "WQZGKKKJIJFFOK-PHYPRBDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-Galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Mercuribenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-mercuribenzoate; p-Mercuribanzoic acid; p-Mercuribenzoate; p-mercuribenzoate",
            "EcoCyc: CPD-7388",
            "KEGG: C00985",
            "MetaCyc: CPD-7388"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4HgO2",
        "id": "cpd00725",
        "inchikey": "FVFZSVRSDNUCGG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "p-Mercuribenzoate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.05",
        "pkb": "",
        "smiles": "*[Hg]c1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13dampp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-DAP; 1,3-Diaminopropane; 1,3-Propanediamine; 1,3-diaminopropane; 1,3-propanediamine; Propane-1,3-diamine; Trimethylenediamine; propane-1,3-diamine; trimethylenediamine",
            "AraCyc: CPD-313",
            "BiGG: 13dampp",
            "BrachyCyc: CPD-313",
            "KEGG: C00986",
            "MetaCyc: CPD-313"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 103.99,
        "deltagerr": 0.65,
        "formula": "C3H12N2",
        "id": "cpd00726",
        "inchikey": "XFNJVJPLKCPIBV-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "1,3-Propanediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:10.17;1:5:8.42",
        "smiles": "[NH3+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2pglyc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-P-glycolate; 2-Phosphoglycolate; 2-phosphoglycolate; Phosphoglycolic acid; phosphoglycolate",
            "AraCyc: CPD-67",
            "BiGG: 2pglyc",
            "BrachyCyc: CPD-67",
            "KEGG: C00988",
            "MetaCyc: CPD-67"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -305.86,
        "deltagerr": 0.3,
        "formula": "C2H2O6P",
        "id": "cpd00727",
        "inchikey": "ASCFNMCAHFUBCO-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-Phosphoglycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.14;1:4:6.37;1:8:3.60",
        "pkb": "",
        "smiles": "O=C([O-])COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hdxbutn",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyacid; 4-Hydroxyalkanoic acid; 4-Hydroxybutanoate; 4-Hydroxybutanoic acid; 4-Hydroxybutyric acid; 4-Hydroxycarboxylic acid; 4-OH-but; 4-hydroxybutanoate; 4-hydroxybutanoic acid; 4-hydroxybutyrate; 4-hydroxybutyric acid; GHB; g-hydroxybutyric acid; gamma-hydroxybutyrate; gamma-hydroxybutyric acid",
            "AraCyc: 4-HYDROXY-BUTYRATE",
            "BiGG: ghb",
            "ChlamyCyc: 4-HYDROXY-BUTYRATE",
            "KEGG: C00989; C01991",
            "MetaCyc: 4-HYDROXY-BUTYRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.33,
        "deltagerr": 0.39,
        "formula": "C4H7O3",
        "id": "cpd00728",
        "inchikey": "SJZRECIVHVDYJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "4-Hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.44;1:7:15.98",
        "pkb": "1:7:-2.38",
        "smiles": "O=C([O-])CCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5apentam",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Aminopentanamide; 5-aminopentanamide; 5-aminovaleramide; delta-aminovaleramide",
            "BiGG: 5apentam",
            "KEGG: C00990",
            "MetaCyc: 5-AMINOPENTANAMIDE",
            "iJN746: 5apentam"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 81.76,
        "deltagerr": 0.71,
        "formula": "C5H13N2O",
        "id": "cpd00729",
        "inchikey": "OTIAVLWNTIXJDO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "5-Aminopentanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.94",
        "pkb": "1:6:-1.38;1:8:9.91",
        "smiles": "NC(=O)CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aquacobalamin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aquacob(III)alamin; Aquacobalamin; B12b; Hydroxocobalamin; Hydroxycob(lll)alamin; Hydroxycobalamin; Vitamin B12a; aquacob(III)alamin; aquacobalamin",
            "BiGG: aqcobal",
            "KEGG: C00992; C08230",
            "MetaCyc: AQUACOBIIIALAMIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H90CoN13O15P",
        "id": "cpd00730",
        "inchikey": "LDRJXGLVTFKRNQ-OHZAZTHASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1346.0,
        "name": "Aquacobalamin",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.66;1:86:14.60;1:89:1.82;1:92:11.78",
        "pkb": "1:2:7.03;1:4:7.89;1:5:8.78;1:6:5.96;1:72:-3.87;1:86:-2.98;1:92:-4.17",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6[NH+]7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-3]537(O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alaala",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Ala; D-Ala-D-Ala; D-Alanyl-D-alanine; D-alanyl-D-alanine",
            "AraCyc: D-ALA-D-ALA",
            "BiGG: alaala; diala__L",
            "BrachyCyc: D-ALA-D-ALA",
            "KEGG: C00993",
            "MetaCyc: D-ALA-D-ALA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.4,
        "deltagerr": 0.68,
        "formula": "C6H12N2O3",
        "id": "cpd00731",
        "inchikey": "DEFJQIDDEAULHB-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Ala-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.82;1:7:3.73",
        "pkb": "1:1:8.39;1:9:-4.48",
        "smiles": "C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Prephenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Prephenyllactate",
            "KEGG: C00994"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -148.5,
        "deltagerr": 2.52,
        "formula": "C13H12O8",
        "id": "cpd00732",
        "inchikey": "LNGMWZFHTXFDNM-RBDZCENOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "D-Prephenyllactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.79;1:14:2.68;1:21:13.00",
        "pkb": "1:12:-9.70;1:19:-7.42;1:21:-3.68",
        "smiles": "C[C@@H](O)C(=O)O[C@H]1C=C[C@@](CC(=O)C(=O)[O-])(C(=O)[O-])C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome b1",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome b1",
            "KEGG: C00995"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36FeN4O2",
        "id": "cpd00733",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.0,
        "name": "Ferricytochrome b1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome b1",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome b1",
            "KEGG: C00998"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36FeN4O2",
        "id": "cpd00734",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.0,
        "name": "Ferrocytochrome b1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formylmethanofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: Formylmethanofuran",
            "KEGG: C01001",
            "MetaCyc: CPD-17231"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -494.35,
        "deltagerr": 3.31,
        "formula": "C35H39N4O16",
        "id": "cpd00735",
        "inchikey": "RGBIJPWAWLXPOC-NBAFEDJBSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.0,
        "name": "Formylmethanofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.95;1:26:14.14;1:27:3.49;1:36:3.00;1:37:13.62;1:50:4.38;1:52:3.90;1:53:5.45",
        "pkb": "",
        "smiles": "O=CNCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCC(C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexose 1-phosphate",
            "KEGG: C01002"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -430.78,
        "deltagerr": 1.51,
        "formula": "C6H11O9P",
        "id": "cpd00736",
        "inchikey": "HXXFSFRBOHSIMQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Hexose 1-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.22;1:11:14.42;1:12:1.16;1:13:6.22;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "O=P([O-])([O-])OC1OC(CO)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gynesine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylpyridinio-3-carboxylate; 1-methylnicotinate; Betaine nicotinate; Caffearin; Gynesine; N-Methylnicotinate; N-methyl-nicotinate; N-methylnicotinate; Trigenelline; Trigonelline; methylnicotinate; trigonelline",
            "EcoCyc: METHYLNICOTINATE",
            "KEGG: C01004",
            "MetaCyc: METHYLNICOTINATE",
            "PlantCyc: METHYLNICOTINATE",
            "SoyCyc: METHYLNICOTINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.03,
        "deltagerr": 1.18,
        "formula": "C7H7NO2",
        "id": "cpd00737",
        "inchikey": "WWNNZCOKKKDOPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Gynesine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.78",
        "pkb": "",
        "smiles": "C[n+]1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pser-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-P-serine; 3-Phosphoserine; 3-phospho-L-serine; 3-phospho-serine; 3-phosphoserine; Dexfosfoserine; L-O-Phosphoserine; L-serine 3-phosphate; L-serine phosphate; L-serine-3P; L-seryl phosphate; O-Phospho-L-serine; O-phospho-L-serine; P-ser; P-serine; phosphoryl-L-serine; phosphorylserine; phosphoserine; serine phosphate; serine-3-p; serine-3-phosphate; seryl phosphate",
            "AraCyc: 3-P-SERINE",
            "BiGG: pser__L",
            "BrachyCyc: 3-P-SERINE",
            "KEGG: C01005",
            "MetaCyc: 3-P-SERINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -269.1,
        "deltagerr": 0.27,
        "formula": "C3H6NO6P",
        "id": "cpd00738",
        "inchikey": "BZQFBWGGLXLEPQ-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "phosphoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.07;1:9:1.20;1:11:6.50",
        "pkb": "1:7:9.39",
        "smiles": "[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ribflvRD",
        "abstract_compound": null,
        "aliases": [
            "Name: 4a,5-dihydroriboflavine; 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine; 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione; Reduced riboflavin; reduced riboflavin",
            "BiGG: rbflvrd",
            "BrachyCyc: CPD-316",
            "ChlamyCyc: CPD-316",
            "KEGG: C01007",
            "MetaCyc: CPD-316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -134.09,
        "deltagerr": 2.49,
        "formula": "C17H22N4O6",
        "id": "cpd00739",
        "inchikey": "UTKDOUCGQVLJIN-PIGZVRMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Reduced riboflavin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:8.20;1:14:11.79;1:18:14.98;1:19:12.91;1:21:14.00;1:23:15.84",
        "pkb": "1:7:-4.87;1:10:-0.52;1:18:-3.36;1:19:-3.62;1:21:-3.52;1:23:-2.97",
        "smiles": "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)NC(=O)C1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethylsulfonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimethylsulfonium; trimethyl sulfonium",
            "BrachyCyc: TRIMETHYLSULFONIUM",
            "ChlamyCyc: TRIMETHYLSULFONIUM",
            "EcoCyc: TRIMETHYLSULFONIUM",
            "KEGG: C01008",
            "MetaCyc: TRIMETHYLSULFONIUM"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10.95,
        "deltagerr": 2.08,
        "formula": "C3H9S",
        "id": "cpd00740",
        "inchikey": "NRZWQKGABZFFKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 77.0,
        "name": "Trimethylsulfonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[S+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-deoxyglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-deoxyglucose",
            "KEGG: C01009"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -722.71,
        "deltagerr": 2.97,
        "formula": "C15H22N2O16P2",
        "id": "cpd00741",
        "inchikey": "MEJLHDUXDMCALH-GUBZJDGZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "UDP-2-deoxyglucose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.49;1:10:9.70;1:14:13.97;1:20:3.18;1:24:1.74;1:33:15.13;1:34:13.15;1:35:14.57",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.26;1:34:-3.61;1:35:-2.98",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "allphn",
        "abstract_compound": null,
        "aliases": [
            "Name: Allophanate; Allophanic acid; Urea-1-carboxylate; allophanate; allophanic acid; urea-1-carboxylate",
            "BiGG: allphn",
            "ChlamyCyc: CPD-578",
            "KEGG: C01010",
            "MetaCyc: CPD-578",
            "PlantCyc: CPD-578"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.74,
        "deltagerr": 1.1,
        "formula": "C2H3N2O3",
        "id": "cpd00742",
        "inchikey": "AVWRKZWQTYIKIY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Allophanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.75;1:3:19.62;1:6:3.20",
        "pkb": "1:4:-9.85",
        "smiles": "NC(=O)NC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Citramalyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-Citramalyl-CoA; (3S)-citramalyl-CoA; (S)-Citramalyl-CoA; L-Citramalyl-CoA; L-citramalyl-CoA",
            "BiGG: citmcoa__L",
            "BrachyCyc: CPD-627",
            "KEGG: C01011",
            "MetaCyc: CPD-627"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -901.69,
        "deltagerr": 3.6,
        "formula": "C26H37N7O20P3S",
        "id": "cpd00743",
        "inchikey": "XYGOWHUIVNMEIA-NUPFMHROSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "L-Citramalyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.03;1:34:0.91;1:35:5.94;1:49:0.82;1:54:3.61",
        "pkb": "1:41:-1.06;1:43:4.90;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Pantolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone; (3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone; (3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone; (R)-Pantolactone; (R)-Pantoyl lactone; (R)-pantolactone; (R)-pantoyl lactone; D-pantolactone; pantoyl lactone",
            "BrachyCyc: PANTOYL-LACTONE",
            "ChlamyCyc: PANTOYL-LACTONE",
            "EcoCyc: PANTOYL-LACTONE",
            "KEGG: C01012",
            "MetaCyc: PANTOYL-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.23,
        "deltagerr": 0.79,
        "formula": "C6H10O3",
        "id": "cpd00744",
        "inchikey": "SERHXTVXHNVDKA-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "(R)-Pantolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.23",
        "pkb": "1:6:-7.40;1:9:-4.01",
        "smiles": "CC1(C)COC(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydracrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypropanoate; 3-Hydroxypropanoic acid; 3-Hydroxypropionate; 3-Hydroxypropionic acid; 3-hydropropionic acid; 3-hydroxypropanoate; 3-hydroxypropanoic acid; 3-hydroxypropionate; 3-hydroxypropionic acid; Hydracrylic acid; beta-hydroxypropionate; hydracrylic acid; hydroxypropionate",
            "AraCyc: 3-HYDROXY-PROPIONATE",
            "BiGG: 3hpp",
            "BrachyCyc: 3-HYDROXY-PROPIONATE",
            "KEGG: C01013",
            "MetaCyc: 3-HYDROXY-PROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.41,
        "deltagerr": 0.71,
        "formula": "C3H5O3",
        "id": "cpd00745",
        "inchikey": "ALRHLSYJTWAHJZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "Hydracrylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.20;1:6:16.02",
        "pkb": "1:6:-2.48",
        "smiles": "O=C([O-])CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Isopropylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(1-methylethyl)-1,2-benzenediol; 3-Isopropylcatechol; 3-isopropyl-, 1,2-benzenediol, 3-(1-methylethyl)-; 3-isopropylbenzene-1,2-diol; 3-isopropylcatechol; 3-isopropylpyrocatechol; pyrocatechol",
            "KEGG: C01014",
            "MetaCyc: CPD-14151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.44,
        "deltagerr": 1.09,
        "formula": "C9H12O2",
        "id": "cpd00746",
        "inchikey": "XLZHGKDRKSKCAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3-Isopropylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.11;1:11:9.61",
        "pkb": "1:6:-6.04;1:11:-6.29",
        "smiles": "CC(C)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Hydroxyproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-L-proline; L-Allohydroxyproline; L-Hydroxyproline; cis-4-Hydroxy-L-proline; cis-4-hydroxy-L-proline; cis-L-4-hydroxy-proline; cis-L-4-hydroxyproline; cis-hydroxy-L-proline; cis-oxyproline",
            "KEGG: C01015; C03441",
            "MetaCyc: CPD-15178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.21,
        "deltagerr": 2.06,
        "formula": "C5H9NO3",
        "id": "cpd00747",
        "inchikey": "PMMYEEVYMWASQN-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "L-Hydroxyproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.64;1:9:14.86",
        "pkb": "1:3:10.62;1:9:-2.88",
        "smiles": "O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphomonoester",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphomonoester",
            "KEGG: C01016"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd00748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5'-Phosphomonoester",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.23;1:4:6.26;1:11:14.21;1:13:12.78",
        "pkb": "1:9:-4.15;1:11:-3.63;1:13:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-HTP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate; 5-HTP; 5-Hydroxytryptophan; 5-hydroxy-L-tryptophan; 5-hydroxytryptophan; 5-hydroxytryptophan L-form; Cincofarm; D,L-5-hydroxytryptophan; L-5-Htp; L-5-hydroxytryptophan; Levothym; Tript-OH; hydroxytryptophan; oxitriptan; oxytryptophan",
            "CornCyc: 5-HYDROXY-TRYPTOPHAN",
            "KEGG: C01017",
            "MetaCyc: 5-HYDROXY-TRYPTOPHAN",
            "PlantCyc: 5-HYDROXY-TRYPTOPHAN",
            "PoplarCyc: 5-HYDROXY-TRYPTOPHAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.09,
        "deltagerr": 1.2,
        "formula": "C11H12N2O3",
        "id": "cpd00749",
        "inchikey": "LDCYZAJDBXYCGN-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "5-HTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.34;1:12:9.80;1:15:2.15",
        "pkb": "1:12:-5.51;1:14:9.18",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-D-galactose; D-Fucose; D-fucose",
            "EcoCyc: D-FUCOSE",
            "KEGG: C01018",
            "MetaCyc: D-FUCOSE",
            "PlantCyc: D-FUCOSE",
            "SoyCyc: D-FUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd00750",
        "inchikey": "SHZGCJCMOBCMKK-SVZMEOIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "D-Fucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fuc-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-galactose; L-(-)-Fucose; L-Fucopyranoses; L-Fucose",
            "AraCyc: L-FUCOSE",
            "BiGG: fuc__L",
            "BrachyCyc: L-FUCOSE",
            "KEGG: C01019",
            "MetaCyc: L-FUCOSE; L-Fucopyranoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.71,
        "deltagerr": 0.44,
        "formula": "C6H12O5",
        "id": "cpd00751",
        "inchikey": "SHZGCJCMOBCMKK-DHVFOXMCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27358",
        "mass": 164.0,
        "name": "L-Fucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6hnac",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxynicotinate; 6-Hydroxynicotinic acid; 6-hydroxy-nicotinate; 6-hydroxynicotinate; Nicotinic acid, 1,6-dihydro-6-oxo-",
            "AlgaGEM: S_6_45_Hydroxynicotinate_c",
            "AraGEM: S_6_45_Hydroxynicotinate_c",
            "BiGG: 6hnac",
            "KEGG: C01020",
            "MetaCyc: 6-HYDROXY-NICOTINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.76,
        "deltagerr": 0.56,
        "formula": "C6H4NO3",
        "id": "cpd00752",
        "inchikey": "BLHCMGRVFXRYRN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "6-Hydroxynicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.78;1:10:11.48",
        "pkb": "1:8:1.50;1:10:-7.16",
        "smiles": "O=C([O-])c1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic L-amino acid; Aromatic amino acid",
            "KEGG: C01021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R",
        "id": "cpd00753",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Aromatic amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.03",
        "pkb": "1:3:9.11",
        "smiles": "*C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrostreptomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrostreptomycin; dihydrostreptomycin",
            "KEGG: C01023",
            "MetaCyc: CPD-10143"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 66.5,
        "deltagerr": 3.65,
        "formula": "C21H44N7O12",
        "id": "cpd00754",
        "inchikey": "ASXBYYWOLISCLQ-HZYVHMACSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "Dihydrostreptomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:12.11",
        "pkb": "1:8:8.10;1:23:-2.70;1:32:11.31;1:33:-3.72;1:38:10.69;1:40:-4.10",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hmbil",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxymethylbilane; hydroxymethylbilane; preuroporphyrinogen",
            "AraCyc: HYDROXYMETHYLBILANE",
            "BiGG: hmbil",
            "BrachyCyc: HYDROXYMETHYLBILANE",
            "KEGG: C01024",
            "MetaCyc: HYDROXYMETHYLBILANE"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -157.21,
        "deltagerr": 4.51,
        "formula": "C40H38N4O17",
        "id": "cpd00755",
        "inchikey": "WDFJYRZCZIUBPR-UHFFFAOYSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "Hydroxymethylbilane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:5.16;1:22:3.63;1:30:4.31;1:42:4.78;1:52:3.25;1:54:3.88;1:57:4.53;1:60:4.10",
        "pkb": "",
        "smiles": "O=C([O-])CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dmgly",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethylglycine; N,N-Dimethylglycine; N,N-dimethylglycine; dimethylglycine; glycine, N,N-dimethyl-",
            "BiGG: dmgly",
            "EcoCyc: DIMETHYL-GLYCINE",
            "KEGG: C01026",
            "MetaCyc: DIMETHYL-GLYCINE",
            "RiceCyc: DIMETHYL-GLYCINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.28,
        "deltagerr": 1.2,
        "formula": "C4H9NO2",
        "id": "cpd00756",
        "inchikey": "FFDGPVCHZBVARC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Dimethylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.88",
        "pkb": "1:5:9.69",
        "smiles": "C[NH+](C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Hydroxy-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Hydroxy-L-lysine; N6-hydroxy-L-lysine",
            "KEGG: C01028",
            "MetaCyc: CPD-265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.79,
        "deltagerr": 0.69,
        "formula": "C6H14N2O3",
        "id": "cpd00757",
        "inchikey": "FZQOIMPLZAYIKU-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "N6-Hydroxy-L-lysine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.11;1:9:2.45",
        "pkb": "1:1:-2.31;1:2:5.06;1:11:9.53",
        "smiles": "[NH3+][C@@H](CCCCNO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n8aspmd",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[4-(3-aminopropylamino)butyl]acetamide; N8-Acetylspermidine; N8-acetylspermidine",
            "AraCyc: CPD-3462",
            "BiGG: n8aspmd",
            "CornCyc: CPD-3462",
            "KEGG: C01029",
            "MetaCyc: CPD-3462"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 190.15,
        "deltagerr": 1.51,
        "formula": "C9H23N3O",
        "id": "cpd00758",
        "inchikey": "FONIWJIDLJEJTL-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "N8-Acetylspermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.53",
        "pkb": "1:8:10.29;1:12:8.06;1:13:-1.42",
        "smiles": "CC(=O)NCCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fglut-S",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Formylglutathione; S-formylglutathione",
            "AraCyc: CPD-548",
            "BiGG: Sfglutth",
            "BrachyCyc: CPD-548",
            "KEGG: C01031",
            "MetaCyc: CPD-548"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.97,
        "deltagerr": 1.54,
        "formula": "C11H16N3O7S",
        "id": "cpd00759",
        "inchikey": "FHXAGOICBFGEBF-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "S-Formylglutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.32;1:5:12.12;1:17:3.49;1:21:1.76",
        "pkb": "1:10:-1.83;1:16:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mbcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylbutanoyl-CoA; 2-Methylbutyryl-CoA; 2-methylbutanoyl-CoA; 2-methylbutyryl-CoA; M_2_Methyl_butyryl_CoA; S-2-methyl-butyryl-CoA; alpha-methylbutanoyl-CoA; alpha-methylbutyryl-CoA",
            "AraCyc: 2-METHYL-BUTYRYL-COA",
            "BiGG: 2mbcoa",
            "BrachyCyc: 2-METHYL-BUTYRYL-COA",
            "KEGG: C01033",
            "MetaCyc: 2-METHYL-BUTYRYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -378.23,
        "deltagerr": 1.97,
        "formula": "C26H40N7O17P3S",
        "id": "cpd00760",
        "inchikey": "LYNVNYDEQMMNMZ-XGXNYEOVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.0,
        "name": "2-Methylbutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-delta5-steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-delta5-steroid",
            "KEGG: C01034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.4,
        "deltagerr": 6.94,
        "formula": "C19H28O",
        "id": "cpd00761",
        "inchikey": "BTWXCZBMTLSXQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "3-Oxo-delta5-steroid",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.17",
        "pkb": "1:17:-7.43",
        "smiles": "CC12CCCC1C1CC=C3CC(=O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4gubut",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Guanidinobutanoate; 4-Guanidinobutyric acid; 4-guanidinobutanoate; 4-guanidinobutyrate; 4-guanido-butyrate; gamma-guanidinobutyrate",
            "BiGG: 4gudbutn",
            "BrachyCyc: CPD-592",
            "ChlamyCyc: CPD-592",
            "KEGG: C01035",
            "MetaCyc: CPD-592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.02,
        "deltagerr": 1.33,
        "formula": "C5H11N3O2",
        "id": "cpd00762",
        "inchikey": "TUHVEAJXIMEOSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "4-Guanidinobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.15",
        "pkb": "1:3:-0.56;1:9:12.54",
        "smiles": "NC(=[NH2+])NCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mlacac",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-4,6-dioxooct-2-enedioate; 4-Maleylacetoacetate; 4-Maleylacetoacetic acid; 4-maleyl-acetoacetate",
            "AraCyc: 4-MALEYL-ACETOACETATE",
            "BiGG: 4mlacac",
            "BrachyCyc: 4-MALEYL-ACETOACETATE",
            "KEGG: C01036",
            "MetaCyc: 4-MALEYL-ACETOACETATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -138.08,
        "deltagerr": 0.69,
        "formula": "C8H6O6",
        "id": "cpd00763",
        "inchikey": "GACSIVHAIFQKTC-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "4-Maleylacetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:9.56;1:3:17.10;1:9:3.81;1:13:2.54",
        "pkb": "1:4:-8.24;1:8:-7.06",
        "smiles": "O=C([O-])/C=C\\C(=O)CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dann",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Diaminononanoate; 7,8-diaminononanoate; 7,8-diaminopelargonate; 7-8-Diaminononanoate; DAPA",
            "AraCyc: DIAMINONONANOATE",
            "BiGG: dann",
            "BrachyCyc: DIAMINONONANOATE",
            "KEGG: C01037",
            "MetaCyc: DIAMINONONANOATE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 123.1,
        "deltagerr": 0.72,
        "formula": "C9H21N2O2",
        "id": "cpd00764",
        "inchikey": "KCEGBPIYGIWCDH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "7-8-Diaminononanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.73",
        "pkb": "1:5:9.97;1:8:7.33",
        "smiles": "CC([NH3+])C([NH3+])CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Gulonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Gulonic acid gamma-lactone; L-Gulono-1,4-lactone; L-Gulono-gamma-lactone; L-Gulonolactone; L-gulono-1,4-lactone; L-gulonolactone; gamma-Gulonolactone; gulonolactone",
            "AraCyc: L-GULONO-1-4-LACTONE",
            "BiGG: gullac",
            "KEGG: C01040",
            "MetaCyc: L-GULONO-1-4-LACTONE",
            "PlantCyc: L-GULONO-1-4-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.97,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
        "id": "cpd00765",
        "inchikey": "SXZYCXMUPBBULW-SKNVOMKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "L-Gulonolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.93;1:9:13.17;1:10:11.62;1:12:15.54",
        "pkb": "1:6:-3.74;1:9:-3.53;1:10:-4.26;1:11:-7.45;1:12:-2.97",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ascorbate radical",
        "abstract_compound": null,
        "aliases": [
            "Name: Ascorbate radical; Monodehydroascorbate; Monodehydroascorbate radical; Semidehydroascorbic acid; ascorbyl radical; monodehydroascorbate; monodehydroascorbate radical; monodehydroascorbic acid; semidehydroascorbate; semidehydroascorbic acid",
            "AraCyc: CPD-318",
            "BrachyCyc: CPD-318",
            "ChlamyCyc: CPD-318",
            "KEGG: C01041",
            "MetaCyc: CPD-318"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5O6",
        "id": "cpd00766",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Ascorbate radical",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-aspartate; N-Acetyl-L-aspartic acid; N-acetyl-L-aspartate; N-acetyl-L-aspartic acid; N-acetyl-alpha-L-aspartate",
            "BiGG: Nacasp",
            "KEGG: C01042",
            "MetaCyc: CPD-420",
            "PoplarCyc: CPD-420",
            "SoyCyc: CPD-420"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -126.88,
        "deltagerr": 0.49,
        "formula": "C6H7NO5",
        "id": "cpd00767",
        "inchikey": "OTCCIMWXFLJLIA-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "N-Acetyl-L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.33;1:6:3.41;1:9:15.30",
        "pkb": "1:12:-1.99",
        "smiles": "CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Carbamoylsarcosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbamoylsarcosine; N-carbamoylsarcosine; carbamoyl sarcosine",
            "KEGG: C01043",
            "MetaCyc: CARBAMOYL-SARCOSINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.65,
        "deltagerr": 1.45,
        "formula": "C4H7N2O3",
        "id": "cpd00768",
        "inchikey": "SREKYKXYSQMOIB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "N-Carbamoylsarcosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.64;1:7:3.82",
        "pkb": "1:8:-2.56",
        "smiles": "CN(CC(=O)[O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Formyl-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-L-aspartate; N-formyl-L-aspartate; formyl aspartate",
            "KEGG: C01044",
            "MetaCyc: CPD-583",
            "TS_Athaliana: met187_c; met187_m; met187_p; met187_x",
            "iRS1563: M_C01044_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -137.55,
        "deltagerr": 1.31,
        "formula": "C5H5NO5",
        "id": "cpd00769",
        "inchikey": "MQUUQXIFCBBFDP-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "N-Formyl-L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.19;1:6:3.26;1:9:15.41",
        "pkb": "1:11:-1.58",
        "smiles": "O=CN[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nforglu",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-L-glutamate; formyl-glu; formylglutamate",
            "BiGG: Nforglu",
            "KEGG: C01045",
            "MetaCyc: FORMYL-GLU",
            "iJN746: Nforglu",
            "iMO1053-PAO1: Nforglu"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -116.39,
        "deltagerr": 1.32,
        "formula": "C6H7NO5",
        "id": "cpd00770",
        "inchikey": "ADZLWSMFHHHOBV-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "N-Formyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.17;1:7:3.30;1:10:15.54",
        "pkb": "1:12:-1.44",
        "smiles": "O=CN[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-L-glutamate; N-Methyl-L-glutamic acid; N-methyl-L-glutamate; N-methyl-L-glutamic acid; NMG",
            "EcoCyc: CPD-404",
            "KEGG: C01046",
            "MetaCyc: CPD-404",
            "PlantCyc: CPD-404",
            "SoyCyc: CPD-404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.91,
        "deltagerr": 1.03,
        "formula": "C6H10NO4",
        "id": "cpd00771",
        "inchikey": "XLBVNMSMFQMKEY-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N-Methyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.38;1:7:1.58",
        "pkb": "1:10:10.62",
        "smiles": "C[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Theanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Theanine; N5-Ethyl-L-glutamine; N5-ethyl-L-glutamine; N5-ethylglutamine; gamma-glutamyl-ethylamide; gamma-glutamylethylamide; theanine",
            "AraCyc: CPD-9384",
            "EcoCyc: CPD-9384",
            "KEGG: C01047",
            "MetaCyc: CPD-9384",
            "PlantCyc: CPD-9384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.0,
        "deltagerr": 0.66,
        "formula": "C7H14N2O3",
        "id": "cpd00772",
        "inchikey": "DATAGRPVKZEWHA-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "L-Theanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.35;1:7:15.89",
        "pkb": "1:11:-1.52;1:12:9.31",
        "smiles": "CCNC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uamr",
        "abstract_compound": null,
        "aliases": [
            "Name: -O-[(1R)-1-carboxyethyl]-2-acetoxy-2-deoxy-D-glucopyranose; UDP-MurNAc; UDP-N-acetyl-D-muramate; UDP-N-acetyl-alpha-D-muramate; UDP-N-acetylmuramate; UDP-N-acetylmuramic acid; UDP-N-acetylmuramoyl; uridine diphosphate N-acetylmuramic acid",
            "BiGG: uamr",
            "BrachyCyc: UDP-N-ACETYLMURAMATE",
            "EcoCyc: UDP-N-ACETYLMURAMATE",
            "KEGG: C01050",
            "MetaCyc: UDP-N-ACETYLMURAMATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -537.65,
        "deltagerr": 1.48,
        "formula": "C20H28N3O19P2",
        "id": "cpd00773",
        "inchikey": "NQBRVZNDBBMBLJ-MQTLHLSBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "UDP-MurNAc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.06;1:14:1.73;1:16:14.12;1:25:3.06;1:27:3.80;1:35:13.22;1:37:12.64;1:40:9.70",
        "pkb": "1:16:-3.64;1:35:-3.66;1:37:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uppg3",
        "abstract_compound": null,
        "aliases": [
            "Name: Uroporphyrinogen III; UroporphyrinogenIII; uroporphyrinogen III; uroporphyrinogen-III; uroporphyrinogen-iii",
            "AraCyc: UROPORPHYRINOGEN-III",
            "BiGG: uppg3",
            "BrachyCyc: UROPORPHYRINOGEN-III",
            "KEGG: C01051",
            "MetaCyc: UROPORPHYRINOGEN-III"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H36N4O16",
        "id": "cpd00774",
        "inchikey": "HUHWZXWWOFSFKF-UHFFFAOYSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "UroporphyrinogenIII",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:4.27;1:22:3.59;1:38:3.21;1:40:3.84;1:49:4.49;1:51:4.06;1:56:4.75;1:59:5.12",
        "pkb": "",
        "smiles": "O=C([O-])CCc1c2[nH]c(c1CC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1CC(=O)[O-])C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-4-Dehydropantoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4-Dehydropantoate; (R)-4-dehydropantoate",
            "KEGG: C01053",
            "MetaCyc: CPD-376"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.29,
        "deltagerr": 1.03,
        "formula": "C6H9O4",
        "id": "cpd00775",
        "inchikey": "HVMPYIKTQSOMHA-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "(R)-4-Dehydropantoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.75;1:8:13.69",
        "pkb": "1:6:-7.16;1:8:-4.05",
        "smiles": "CC(C)(C=O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ssq23epx",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-2,3-Epoxy-2,3-dihydrosqualene; (3S)-2,3-epoxy-2,3-dihydrosqualene; (3S)-2,3-epoxysqualene; (S)-2,3-Epoxysqualene; (S)-Squalene-2,3-epoxide; (S)-squalene-2,3-epoxide; 2,3-EDSQ; 2,3-Oxidosqualene; 2,3-epoxisqualene; 2,3-oxidosqualene; Squalene 2,3-epoxide; Squalene 2,3-oxide; oxidosqualene; squalene 2,3-epoxide; squalene 2,3-oxide",
            "AraCyc: EPOXYSQUALENE",
            "BiGG: Ssq23epx",
            "BrachyCyc: EPOXYSQUALENE",
            "KEGG: C01054",
            "MetaCyc: EPOXYSQUALENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 594.18,
        "deltagerr": 3.34,
        "formula": "C30H50O",
        "id": "cpd00776",
        "inchikey": "QYIMSPSDBYKPPY-RSKUXYSASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Squalene 2,3-oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:29:-4.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CC[C@@H]1OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-6-Hydroxynicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one; (S)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol; (S)-6-Hydroxynicotine; (S)-6-hydroxynicotine; 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol; L-6-hydroxynicotine",
            "KEGG: C01056",
            "MetaCyc: CPD-125"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 140.22,
        "deltagerr": 2.12,
        "formula": "C10H15N2O",
        "id": "cpd00777",
        "inchikey": "ATRCOGLZUCICIV-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "(S)-6-Hydroxynicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.17",
        "pkb": "1:3:8.14;1:11:0.04;1:13:-7.06",
        "smiles": "C[NH+]1CCC[C@H]1c1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhpyr",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(1H)-pyridinone, 5-hydroxy-; 2,5-Dihydroxypyridine; 2,5-dihydroxypyridine",
            "AlgaGEM: S_2_44_5_45_Dihydroxypyridine_c",
            "BiGG: dhpyr",
            "ChlamyCyc: 2-5-DIHYDROXYPYRIDINE",
            "KEGG: C01059",
            "MetaCyc: 2-5-DIHYDROXYPYRIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.42,
        "deltagerr": 0.87,
        "formula": "C5H5NO2",
        "id": "cpd00778",
        "inchikey": "CHGPEDOMXOLANF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "2,5-Dihydroxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.23;1:8:13.06",
        "pkb": "1:4:-5.75;1:6:2.27;1:8:-6.97",
        "smiles": "Oc1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Diiodotyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Diiodo-L-tyrosine; 3,5-Diiodotyrosine; 3,5-diiodo-L-tyrosine; 3,5-diiodotyrosine; L-Diiodotyrosine; diiodo-L-tyrosine; diiodotyrosine",
            "BiGG: 35diotyr",
            "KEGG: C01060",
            "MetaCyc: DIIODO-L-TYROSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.36,
        "deltagerr": 2.15,
        "formula": "C9H9I2NO3",
        "id": "cpd00779",
        "inchikey": "NYPYHUZRZVSYKL-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "L-Diiodotyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.25;1:14:0.48",
        "pkb": "1:12:9.45;1:13:-6.97",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4fumacac",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-4,6-dioxooct-2-enedioate; 4-Fumarylacetoacetate; 4-Fumarylacetoacetic acid; 4-fumaryl-acetoacetate; Fumarylacetoacetate",
            "AraCyc: 4-FUMARYL-ACETOACETATE",
            "BiGG: 4fumacac",
            "BrachyCyc: 4-FUMARYL-ACETOACETATE",
            "KEGG: C01061",
            "MetaCyc: 4-FUMARYL-ACETOACETATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -138.08,
        "deltagerr": 0.69,
        "formula": "C8H6O6",
        "id": "cpd00780",
        "inchikey": "GACSIVHAIFQKTC-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Fumarylacetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:9.56;1:3:17.10;1:9:3.85;1:13:2.89",
        "pkb": "1:4:-8.24;1:8:-7.06",
        "smiles": "O=C([O-])/C=C/C(=O)CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5dglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Dehydro-D-gluconate; 5-Dehydrogluconate; 5-Keto-D-gluconic acid; 5-dehydro-D-gluconate; 5-dehydrogluconate; 5-keto-D-gluconate; 5-keto-D-gluconic acid; 5-ketogluconate; D-xylo-Hex-5-ulosonic acid",
            "BiGG: 5dglcn",
            "EcoCyc: 5-DEHYDROGLUCONATE",
            "KEGG: C01062",
            "MetaCyc: 5-DEHYDROGLUCONATE",
            "PlantCyc: 5-DEHYDROGLUCONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.06,
        "deltagerr": 0.3,
        "formula": "C6H9O7",
        "id": "cpd00781",
        "inchikey": "IZSRJDGCGRAUAR-MROZADKFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "5-Dehydrogluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.94;1:8:3.24;1:10:12.17;1:11:13.21;1:12:14.87",
        "pkb": "1:1:-3.33;1:10:-3.99;1:11:-4.26;1:12:-3.77",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pmcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Carboxyhexanoyl-CoA; 6-carboxyhexanoyl-CoA; Pimeloyl-CoA; pimeloyl-CoA; pimelyl-CoA",
            "AraCyc: CPD-558",
            "BiGG: pmcoa",
            "BrachyCyc: CPD-558",
            "KEGG: C01063",
            "MetaCyc: CPD-558"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -447.24,
        "deltagerr": 1.95,
        "formula": "C28H41N7O19P3S",
        "id": "cpd00782",
        "inchikey": "LYCRXMTYUZDUGA-UYRKPTJQSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 905.0,
        "name": "Pimeloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.23;1:34:0.92;1:35:5.95;1:49:0.83;1:57:4.20",
        "pkb": "1:41:-1.06;1:43:4.97;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-N-acylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-N-acylneuraminate",
            "KEGG: C01064"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26N4O16PR",
        "id": "cpd00783",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "CMP-N-acylneuraminate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.62;1:14:1.23;1:22:13.03;1:24:12.40;1:37:14.54;1:38:13.91",
        "pkb": "1:22:-3.66;1:24:-3.79;1:27:4.13;1:37:-3.52;1:38:-3.63;1:40:1.84",
        "smiles": "*C(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroresorcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Cyclohexanedione; Cyclohexane-1,3-dione; Dihydroresorcinol; cyclohexane-1,3-dione",
            "KEGG: C01066",
            "MetaCyc: CYCLOHEXANE-13-DIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.97,
        "deltagerr": 1.71,
        "formula": "C6H8O2",
        "id": "cpd00784",
        "inchikey": "HJSLFCCWAKVHIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Dihydroresorcinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.27",
        "pkb": "1:5:-7.19;1:7:-8.15",
        "smiles": "O=C1CCCC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactose 6-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactose 6-sulfate",
            "KEGG: C01067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -332.78,
        "deltagerr": 1.65,
        "formula": "C6H11O9S",
        "id": "cpd00785",
        "inchikey": "OKUVUONOJCDUJY-PHYPRBDBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Galactose 6-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.99;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.61",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribitol 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribitol 5-phosphate; D-ribitol 5-phosphate; L-Ribitol 1-phosphate; Ribitol 5-phosphate",
            "KEGG: C01068",
            "MetaCyc: CPD-372"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -284.85,
        "deltagerr": 0.33,
        "formula": "C5H11O8P",
        "id": "cpd00786",
        "inchikey": "VJDOAZKNBQCAGE-LMVFSUKVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Ribitol 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.77;1:6:13.78;1:8:15.82;1:10:14.83;1:12:1.49;1:13:6.52",
        "pkb": "1:4:-3.63;1:6:-3.54;1:8:-3.52;1:10:-2.97",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desulfoglucotropeolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Desulfoglucotropeolin; benzyl-desulfoglucosinolate; desulfoglucotropaeolin; desulfoglucotropeolin",
            "AraCyc: BENZYL-DESULFOGLUCOSINOLATE",
            "BrachyCyc: BENZYL-DESULFOGLUCOSINOLATE",
            "KEGG: C01069",
            "MaizeCyc: BENZYL-DESULFOGLUCOSINOLATE",
            "MetaCyc: BENZYL-DESULFOGLUCOSINOLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -144.49,
        "deltagerr": 3.7,
        "formula": "C14H19NO6S",
        "id": "cpd00787",
        "inchikey": "QXWFHEDNDCNERW-RFEZBLSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Desulfoglucotropeolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.58;1:10:14.48;1:14:13.47;1:15:15.09;1:17:9.04",
        "pkb": "1:3:-5.06;1:6:-3.78;1:10:-3.66;1:13:0.67;1:14:-3.65;1:15:-2.98",
        "smiles": "OC[C@H]1O[C@@H](S/C(Cc2ccccc2)=N\\O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-alanine; N-acetyl-beta-alanine",
            "KEGG: C01073",
            "MetaCyc: CPD-580"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.02,
        "deltagerr": 0.45,
        "formula": "C5H8NO3",
        "id": "cpd00788",
        "inchikey": "LJLLAWRMBZNPMO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "N-Acetyl-beta-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.34;1:5:15.72",
        "pkb": "1:9:-1.58",
        "smiles": "CC(=O)NCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Sulfo-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Sulfo-D-glucosamine; N-sulfo-D-glucosamine",
            "ChlamyCyc: CPD-550",
            "KEGG: C01075"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -290.03,
        "deltagerr": 1.75,
        "formula": "C6H12NO8S",
        "id": "cpd00789",
        "inchikey": "PRDZVHCOEWJPOB-IVMDWMLBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "N-Sulfo-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:8.80;1:6:14.24;1:8:11.68;1:10:12.97;1:12:14.90;1:14:-1.30",
        "pkb": "1:6:-3.53;1:7:-4.39;1:8:-4.24;1:10:-3.63;1:12:-2.98;1:14:-9.93",
        "smiles": "O=S(=O)([O-])N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "achms",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Acetyl-L-homoserine; O-Acetylhomoserine; O-acetyl-L-homoserine; O-acetylhomoserine; acetylhomoserine",
            "BiGG: achms",
            "ChlamyCyc: CPD-667",
            "EcoCyc: CPD-667",
            "KEGG: C01077; C05700",
            "MetaCyc: CPD-667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.26,
        "deltagerr": 0.51,
        "formula": "C6H11NO4",
        "id": "cpd00790",
        "inchikey": "FCXZBWSIAGGPCB-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "O-Acetyl-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.02",
        "pkb": "1:5:9.46;1:11:-7.03",
        "smiles": "CC(=O)OCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pppg9",
        "abstract_compound": null,
        "aliases": [
            "Name: 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-; Protoporphyrinogen IX; ProtoporphyrinogenIX; protoporphyrinogen; protoporphyrinogen IX",
            "AraCyc: PROTOPORPHYRINOGEN",
            "BiGG: pppg9",
            "BrachyCyc: PROTOPORPHYRINOGEN",
            "KEGG: C01079",
            "MetaCyc: PROTOPORPHYRINOGEN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H38N4O4",
        "id": "cpd00791",
        "inchikey": "UHSGPDMIQQYNAX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "ProtoporphyrinogenIX",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.10;1:12:17.67;1:19:4.67;1:25:18.74;1:31:4.07;1:33:18.18",
        "pkb": "",
        "smiles": "C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])Cc1[nH]c(c(C)c1C=C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced coenzyme F420",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced coenzyme F420; reduced coenzyme F420-2; reduced coenzyme gamma-F420-2; reduced factor F420; reduced factor F420-2",
            "AlgaGEM: S_Reduced_32_coenzyme_32_F420_c",
            "ChlamyCyc: RED-COENZYME-F420",
            "DF_Athaliana: RED-COENZYME-F420",
            "KEGG: C01080",
            "MetaCyc: RED-COENZYME-F420"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -661.18,
        "deltagerr": 3.42,
        "formula": "C29H34N5O18P",
        "id": "cpd00792",
        "inchikey": "IXPYGZIWHPPILV-NALJQGANSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.0,
        "name": "Reduced coenzyme F420",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.49;1:13:8.85;1:15:9.70;1:30:1.78;1:33:12.71;1:49:3.71;1:51:3.11;1:52:4.33",
        "pkb": "1:15:-5.98",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thmmp",
        "abstract_compound": null,
        "aliases": [
            "Name: TMP; ThP; Thiamin monophosphate; Thiamin phosphate; Thiamine monophosphate; Thiamine phosphate; Thiaminmonophosphate; thiamin monophosphate; thiamin phosphate; thiamin-P; thiamine monophosphate; thiamine phosphate; thiamine-Pi; thiamine-phosphate",
            "AraCyc: THIAMINE-P",
            "BiGG: thmmp",
            "BrachyCyc: THIAMINE-P",
            "KEGG: C01081",
            "MetaCyc: THIAMINE-P"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.12,
        "deltagerr": 2.59,
        "formula": "C12H17N4O4PS",
        "id": "cpd00793",
        "inchikey": "HZSAJDVWZRBGIF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Thiamine phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.93;1:20:1.66;1:22:6.92",
        "pkb": "1:11:-1.15;1:12:-6.03;1:13:5.30",
        "smiles": "Cc1nc(N)c(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tre",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-trehalose; D-Trehalose; D-trehalose; TRHL; Trehalose; alpha,alpha'-Trehalose; alpha,alpha-Trehalose; alpha,alpha-trehalose; alpha-D-Glcp-(1&harr,1)-alpha-D-Glcp; alpha-D-glucopyranosyl alpha-D-glucopyranoside; alpha-D-glucopyranosyl-alpha-D-glucopyranoside; trehalose",
            "AraCyc: TREHALOSE",
            "BiGG: tre",
            "BrachyCyc: TREHALOSE",
            "KEGG: C01083; G00293; G09275; G11546",
            "MetaCyc: TREHALOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.92,
        "deltagerr": 0.35,
        "formula": "C12H22O11",
        "id": "cpd00794",
        "inchikey": "HDTRYLNUVZCQOY-LIZSDCNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "TRHL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.91;1:13:14.55;1:16:12.43;1:17:13.45;1:18:14.90;1:21:14.16;1:22:12.98;1:23:15.33",
        "pkb": "1:8:-3.95;1:13:-3.68;1:16:-3.95;1:17:-3.65;1:18:-2.98;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-Hydroxyglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Hydroxyglutarate; (R)-2-hydroxyglutarate; (R)-2-hydroxyglutaric acid; (R)-2-hydroxypentanedioic acid; (R)-Hydroxyglutarate",
            "ChlamyCyc: R-2-HYDROXYGLUTARATE",
            "KEGG: C01087",
            "MetaCyc: R-2-HYDROXYGLUTARATE",
            "SoyCyc: R-2-HYDROXYGLUTARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -142.07,
        "deltagerr": 0.59,
        "formula": "C5H6O5",
        "id": "cpd00795",
        "inchikey": "HWXBTNAVRSUOJR-GSVOUGTGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "(R)-2-Hydroxyglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.29;1:7:3.28;1:9:4.16",
        "pkb": "1:4:-3.81",
        "smiles": "O=C([O-])CC[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3,3-Dimethylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3,3-Dimethylmalate; (R)-3,3-dimethylmalate",
            "KEGG: C01088",
            "MetaCyc: CPD-1088"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -118.16,
        "deltagerr": 1.05,
        "formula": "C6H8O5",
        "id": "cpd00796",
        "inchikey": "KSAIICDEQGEQBK-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "(R)-3,3-Dimethylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.54;1:6:5.36;1:11:13.86",
        "pkb": "1:11:-4.08",
        "smiles": "CC(C)(C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bhb",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxybutanoate; (R)-3-Hydroxybutanoic acid; (R)-3-Hydroxybutyric acid; (R)-3-hydroxybutanoate; (R)-3-hydroxybutanoic acid; (R)-3-hydroxybutyrate; (R)-3-hydroxybutyric acid; D-3-hydroxybutyrate; D-beta-Hydroxybutyric acid; D-beta-hydroxybutyrate; b-hydroxybutyric acid; beta-hydroxybutyric acid",
            "BiGG: bhb",
            "BrachyCyc: CPD-335",
            "ChlamyCyc: CPD-335",
            "KEGG: C01089",
            "MetaCyc: CPD-335"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.56,
        "deltagerr": 0.53,
        "formula": "C4H7O3",
        "id": "cpd00797",
        "inchikey": "WHBMMWSBFZVSSR-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "(R)-3-Hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.41;1:7:15.70",
        "pkb": "1:7:-2.62",
        "smiles": "C[C@@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol; 16-alpha-hydroxysteroid; 16alpha-Hydroxysteroid",
            "KEGG: C01090",
            "MetaCyc: 16-ALPHA-HYDROXYSTEROID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd00798",
        "inchikey": "KVUXYQHEESDGIJ-QCQGDQOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "16alpha-Hydroxysteroid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.30;1:21:18.56",
        "pkb": "1:17:-1.60;1:21:-0.99",
        "smiles": "CC12CCC3C(CCC4CC(O)CCC43C)C1C[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetylvindoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-O-Deacetylvindoline; 17-O-deacetylvindoline; Deacetylvindoline; Desacetylvindoline; deacetylvindoline",
            "AraCyc: 17-O-DEACETYLVINDOLINE",
            "BrachyCyc: 17-O-DEACETYLVINDOLINE",
            "CornCyc: 17-O-DEACETYLVINDOLINE",
            "KEGG: C01091",
            "MetaCyc: 17-O-DEACETYLVINDOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N2O5",
        "id": "cpd00799",
        "inchikey": "ZDKMPOJNYNVYLA-PEGGBQQISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Deacetylvindoline",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.90;1:22:13.97",
        "pkb": "1:7:8.46;1:9:-1.39;1:18:-4.59;1:22:-3.58;1:26:-8.38;1:29:-7.05",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8aonn",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-KAP; 7-keto-8-aminopelargonate; 8-Amino-7-oxononanoate; 8-Amino-7-oxononanoic acid; 8-amino-7-oxononanoate; KAPA",
            "AraCyc: 8-AMINO-7-OXONONANOATE",
            "BiGG: 8aonn",
            "BrachyCyc: 8-AMINO-7-OXONONANOATE",
            "KEGG: C01092",
            "MetaCyc: 8-AMINO-7-OXONONANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.63,
        "deltagerr": 0.52,
        "formula": "C9H17NO3",
        "id": "cpd00800",
        "inchikey": "GUAHPAJOXVYFON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "8-Amino-7-oxononanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.17;1:12:4.45",
        "pkb": "1:5:-7.95;1:8:8.08",
        "smiles": "CC([NH3+])C(=O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cellobiose-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cellobiono-1,5-lactone; Cellobionolactone; Cellobiose-1,5-lactone; cellobiono-1,5-lactone",
            "KEGG: C01093",
            "MetaCyc: CPD-379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.14,
        "deltagerr": 0.68,
        "formula": "C12H20O11",
        "id": "cpd00801",
        "inchikey": "FSICMNGKCHFHGP-ZNLUKOTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Cellobiose-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.71;1:11:14.70;1:14:11.53;1:18:12.29;1:21:14.28;1:22:13.10;1:23:15.17",
        "pkb": "1:9:-3.73;1:11:-2.99;1:12:-4.39;1:14:-4.26;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "f1p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructose 1-phosphate; D-Fructose1-phosphate; D-fructofuranose-1-phosphate; D-fructose-1-phosphate; Fructose 1-phosphate; beta-D-fructofuranose 1-phosphate; beta-D-fructofuranose-1-P; beta-D-fructose-1-P; beta-D-fructose-1-phosphate; fructose-1-P; fructose-1-phosphate",
            "AraCyc: FRU1P",
            "BiGG: f1p",
            "BrachyCyc: FRU1P",
            "KEGG: C01094; C02976",
            "MetaCyc: D-fructofuranose-1-phosphate; D-fructose-1-phosphate; FRU1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.54,
        "deltagerr": 0.33,
        "formula": "C6H11O9P",
        "id": "cpd00802",
        "inchikey": "RHKKZBWRNHGJEZ-VRPWFDPXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-fructose-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.74;1:10:14.05;1:13:14.82;1:14:1.16;1:15:6.19",
        "pkb": "1:3:-4.42;1:5:-4.88;1:7:-4.03;1:10:-3.69;1:13:-2.98",
        "smiles": "O=P([O-])([O-])OCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ribose 5-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribose 5-diphosphate",
            "KEGG: C01095"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -602.12,
        "deltagerr": 1.32,
        "formula": "C5H10O11P2",
        "id": "cpd00803",
        "inchikey": "NSCLVINFVJKEKF-TXICZTDVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "D-Ribose 5-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.91;1:9:14.30;1:11:11.31;1:13:3.21;1:16:1.77;1:17:7.42",
        "pkb": "1:4:-4.39;1:6:-3.68;1:9:-3.94;1:11:-4.39",
        "smiles": "O=P([O-])(O)OP(=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sbt6p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucitol 6-phosphate; D-Sorbitol 6-phosphate; D-glucitol 6-phosphate; D-sorbitol 6-phosphate; D-sorbitol-6-phosphate; Sorbitol 6-phosphate; glucitol-6-phosphate; sorbitol 6-phosphate; sorbitol-6-phosphate",
            "BiGG: sbt6p",
            "EcoCyc: D-SORBITOL-6-P",
            "KEGG: C01096",
            "MetaCyc: D-SORBITOL-6-P",
            "PlantCyc: D-SORBITOL-6-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -302.71,
        "deltagerr": 0.44,
        "formula": "C6H13O9P",
        "id": "cpd00804",
        "inchikey": "GACTWZZMVMUKNG-SLPGGIOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00491",
        "mass": 261.0,
        "name": "Sorbitol 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.08;1:9:14.25;1:10:13.40;1:11:12.59;1:12:15.87;1:14:1.49;1:16:6.52",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.54",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tag6p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Tagatose 6-phosphate; D-tagatofuranose 6-phosphate; D-tagatose 6-phosphate; tagatose-6-phosphate",
            "BiGG: tag6p__D",
            "EcoCyc: TAGATOSE-6-PHOSPHATE",
            "KEGG: C01097",
            "MetaCyc: TAGATOSE-6-PHOSPHATE",
            "TS_Athaliana: met189_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.55,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd00805",
        "inchikey": "BGWGXPAPYGQALX-OEXCPVAWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Tagatose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.99;1:10:10.28;1:11:12.73;1:13:14.68;1:14:1.22;1:15:6.25",
        "pkb": "1:2:-4.42;1:7:-3.69;1:10:-4.86;1:11:-4.03;1:13:-3.45",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fc1p",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Fuculose 1-phosphate; L-Fuculose1-phosphate; L-fuculose 1-phosphate; L-fuculose-1-P; L-fuculose-1-phosphate; fuculose-1-P; fuculose-1-phosphate",
            "BiGG: fc1p",
            "EcoCyc: FUCULOSE-1P",
            "KEGG: C01099",
            "MetaCyc: FUCULOSE-1P",
            "RiceCyc: FUCULOSE-1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -276.62,
        "deltagerr": 0.65,
        "formula": "C6H11O8P",
        "id": "cpd00806",
        "inchikey": "KNYGWWDTPGSEPD-LFRDXLMFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "L-Fuculose1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.59;1:8:15.42;1:9:13.86;1:10:12.22;1:13:1.18;1:14:6.21",
        "pkb": "1:8:-3.05;1:9:-3.65;1:10:-3.99;1:11:-8.56",
        "smiles": "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hisp",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Histidinol phosphate; L-histidinol phosphate; L-histidinol-p; L-histidinol-phosphate; histidinol phosphate; histidinol-P; histidinol-phosphate",
            "AraCyc: L-HISTIDINOL-P",
            "BiGG: hisp",
            "BrachyCyc: L-HISTIDINOL-P",
            "KEGG: C01100",
            "MetaCyc: L-HISTIDINOL-P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.46,
        "deltagerr": 1.02,
        "formula": "C6H11N3O4P",
        "id": "cpd00807",
        "inchikey": "CWNDERHTHMWBSI-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "L-histidinol-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.59;1:8:6.73;1:12:13.10",
        "pkb": "1:10:9.67;1:14:6.00",
        "smiles": "[NH3+][C@H](COP(=O)([O-])[O-])Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ru5p-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ribulose 5-phosphate; L-ribulose 5-phosphate; L-ribulose-5-P; L-ribulose-5-phosphate; ribulose-5-P; ribulose-5-phosphate",
            "AraCyc: L-RIBULOSE-5-P",
            "BiGG: ru5p__L",
            "EcoCyc: L-RIBULOSE-5-P",
            "KEGG: C01101",
            "MetaCyc: L-RIBULOSE-5-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.16,
        "deltagerr": 0.44,
        "formula": "C5H9O8P",
        "id": "cpd00808",
        "inchikey": "FNZLKVNUWIIPSJ-CRCLSJGQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "L-ribulose-5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.24;1:6:14.35;1:10:13.71;1:12:1.48;1:13:6.50",
        "pkb": "1:4:-3.98;1:6:-3.58;1:8:-8.53;1:10:-3.33",
        "smiles": "O=C(CO)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phom",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phospho-L-homoserine; O-phospho-L-homoserine; o-phosphohomoserine",
            "AraCyc: O-PHOSPHO-L-HOMOSERINE",
            "BiGG: phom",
            "BrachyCyc: O-PHOSPHO-L-HOMOSERINE",
            "KEGG: C01102",
            "MetaCyc: O-PHOSPHO-L-HOMOSERINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -247.03,
        "deltagerr": 0.38,
        "formula": "C4H8NO6P",
        "id": "cpd00809",
        "inchikey": "FXDNYOANAXWZHG-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "O-Phospho-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.28;1:10:1.52;1:11:6.89",
        "pkb": "1:5:9.46",
        "smiles": "[NH3+][C@@H](CCOP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "orot5p",
        "abstract_compound": null,
        "aliases": [
            "Name: Orotidine 5'-phosphate; Orotidine5-phosphate; Orotidylic acid; orotidine 5'-phosphate; orotidine 5-phosphate; orotidine-5'-phosphate",
            "AraCyc: OROTIDINE-5-PHOSPHATE",
            "BiGG: orot5p",
            "BrachyCyc: OROTIDINE-5-PHOSPHATE",
            "KEGG: C01103",
            "MetaCyc: OROTIDINE-5-PHOSPHATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -356.74,
        "deltagerr": 1.38,
        "formula": "C10H10N2O11P",
        "id": "cpd00810",
        "inchikey": "KYOBSHFOBAOFBF-XVFCMESISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Orotidylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.63;1:12:9.68;1:15:14.07;1:17:2.70;1:22:1.21;1:23:6.36",
        "pkb": "1:3:-4.32;1:9:-3.79;1:15:-3.66;1:20:-5.90",
        "smiles": "O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tmao",
        "abstract_compound": null,
        "aliases": [
            "Name: (CH3)3NO; TMAO; Trimethylamine N-oxide; trimethylamine N-oxide",
            "BiGG: tmao",
            "EcoCyc: TRIMENTHLAMINE-N-O",
            "KEGG: C01104",
            "MaizeCyc: TRIMENTHLAMINE-N-O",
            "MetaCyc: TRIMENTHLAMINE-N-O; TRIMETHYLAMINE-N-O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.07,
        "deltagerr": 1.01,
        "formula": "C3H9NO",
        "id": "cpd00811",
        "inchikey": "UYPYRKYUKCHHIB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "(CH3)3NO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:4.66",
        "smiles": "C[N+](C)(C)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5pmev",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-5-Phosphomevalonate; (R)-5-Phosphomevalonic acid; (R)-5-Phosphomevaloonic acid; (R)-5-phosphomevalonate; (R)-5-phosphomevalonic acid; (R)-Mevalonic acid 5-phosphate; (R)-mevalonate 5-phosphate; (R)-mevalonic acid 5-phosphate; 5-phosphomevalonate; P-mevalonate; mevalonate-5-phosphate; mevalonate-5P; mevalonate-P",
            "AraCyc: CPD-499",
            "BiGG: 5pmev",
            "BrachyCyc: CPD-499",
            "KEGG: C01107",
            "MetaCyc: CPD-499"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -260.32,
        "deltagerr": 0.52,
        "formula": "C6H10O7P",
        "id": "cpd00812",
        "inchikey": "OKZYCXHTTZZYSK-ZCFIWIBFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "5-phosphomevalonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.27;1:10:15.01;1:13:1.71;1:14:6.85",
        "pkb": "1:10:-2.92",
        "smiles": "C[C@@](O)(CCOP(=O)([O-])[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrogallol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-Benzenetriol; 1,2,3-Trihydroxybenzene; 1,2,3-benzenetriol; 1,2,3-trihydroxybenzene; C.I. 76515; C.I. Oxidation Base 32; Fouramine Brown AP; PYRO; Piral; Pyro; Pyrogallic acid; Pyrogallol; benzene-1,2-3-triol; fouramine base ap; fourrine 85; fourrine PG; pyrodal; pyrogallic acid; pyrogallol",
            "KEGG: C01108",
            "MetaCyc: PYROGALLOL",
            "RiceCyc: PYROGALLOL",
            "SorghumCyc: PYROGALLOL",
            "iAO358: cll_485; cll_486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.32,
        "deltagerr": 1.52,
        "formula": "C6H6O3",
        "id": "cpd00813",
        "inchikey": "WQGWDDDVZFFDIG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Pyrogallol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.94;1:6:14.70;1:8:11.30",
        "pkb": "1:4:-6.60;1:6:-5.99;1:8:-5.99",
        "smiles": "Oc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylene-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylene-L-glutamine; 4-methylene-L-glutamine",
            "KEGG: C01109",
            "MetaCyc: CPD-74"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.28,
        "deltagerr": 0.69,
        "formula": "C6H10N2O3",
        "id": "cpd00814",
        "inchikey": "CEVQXWMPODOBRM-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "4-Methylene-L-glutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.22;1:7:2.18",
        "pkb": "1:10:-0.29;1:11:9.26",
        "smiles": "C=C(C[C@H]([NH3+])C(=O)[O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-5-aminovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-5-amino-pentanoate; 2-Oxo-5-aminopentanoate; 2-Oxo-5-aminovalerate; 2-keto-5-aminovalerate; 2-keto-ornithine; 2-oxo-5-aminovalerate; 5-Amino-2-oxopentanoate; 5-Amino-2-oxopentanoic acid; 5-amino-2-oxo-pentanoate; 5-amino-2-oxo-pentanoic acid; 5-amino-2-oxopentanoate; 5-amino-2-oxopentanoic acid; alpha-Keto-delta-aminopentanoate; alpha-keto-delta-aminovalerate; alpha-keto-delta-aminovaleric acid",
            "BiGG: 5a2opntn",
            "KEGG: C01110",
            "MetaCyc: 5-AMINO-2-OXOPENTANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.45,
        "deltagerr": 0.35,
        "formula": "C5H9NO3",
        "id": "cpd00815",
        "inchikey": "BWHGMFYTDQEALD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "2-Oxo-5-aminovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.11",
        "pkb": "1:4:-9.68;1:9:9.79",
        "smiles": "[NH3+]CCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydroxykynurenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydroxykynurenate; 7,8-dihydroxykynurenate",
            "KEGG: C01111",
            "MetaCyc: CPD-1080"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.85,
        "deltagerr": 1.88,
        "formula": "C10H6NO5",
        "id": "cpd00816",
        "inchikey": "TYPRWJJYCBNAQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "7,8-Dihydroxykynurenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.14;1:11:10.58;1:14:7.77;1:15:1.15",
        "pkb": "1:3:5.57;1:9:-6.00;1:11:-4.72;1:14:-7.11",
        "smiles": "O=C([O-])c1cc(O)c2ccc(O)c(O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ara5p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-A-5-P; D-Arabinose 5-phosphate; D-Arabinose5-phosphate; D-arabinose 5-phosphate; D-arabinose, 5-(dihydrogen phosphate); D-arabinose-5-P; aldehydo-D-arabinose 5-phosphate; aldehydo-D-arabinose-5P; aldehydo-arabinose-5P; arabinose 5-phosphate; arabinose-5-P; arabinose-5P",
            "AraCyc: ARABINOSE-5P",
            "BiGG: ara5p",
            "BrachyCyc: ARABINOSE-5P",
            "KEGG: C01112",
            "MetaCyc: ARABINOSE-5P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.1,
        "deltagerr": 0.44,
        "formula": "C5H9O8P",
        "id": "cpd00817",
        "inchikey": "PPQRONHOSHZGFQ-WDCZJNDASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "D-Arabinose5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.34;1:8:14.83;1:9:13.45;1:11:1.49;1:13:6.52",
        "pkb": "1:7:-3.89;1:8:-3.68;1:9:-3.54;1:14:-7.63",
        "smiles": "O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dgal6p",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Phospho-D-galactose; 6-phospho-D-galactose; 6-phospho-alpha-D-galactose; D-Galactose 6-phosphate; D-galactopyranose-6-phosphate; D-galactose 6-phosphate; D-galactose-6-phosphate; alpha-D-galactose 6-phosphate",
            "BiGG: dgal6p",
            "KEGG: C01113",
            "MetaCyc: CPD-1241; D-galactopyranose-6-phosphate; D-galactose-6-phosphate",
            "iAO358: cll_250",
            "iSB619: dgal6p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.08,
        "deltagerr": 0.53,
        "formula": "C6H11O9P",
        "id": "cpd00818",
        "inchikey": "NBSCHQHZLSJFNQ-SVZMEOIVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "6-Phospho-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arabinono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabinono-1,4-lactone; L-Arabonolactone; L-arabino-1,4-lactone; L-arabinonic acid gamma-lactone; L-arabinono-1,4-lactone",
            "KEGG: C01114",
            "MetaCyc: CPD-368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.78,
        "deltagerr": 0.46,
        "formula": "C5H8O5",
        "id": "cpd00819",
        "inchikey": "CUOKHACJLGPRHD-YVZJFKFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-Arabinono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.66;1:8:14.73;1:9:11.63",
        "pkb": "1:6:-3.73;1:8:-2.99;1:9:-4.26;1:10:-7.45",
        "smiles": "O=C1O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Galactono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Galactono-1,4-lactone; L-galactonate-gamma-lactone; L-galactonic acid-g-lactone; L-galactonic acid-gamma-lactone; L-galactono-1,4-lactone; L-galactono-gamma-lactone",
            "AraCyc: CPD-330",
            "BrachyCyc: CPD-330",
            "ChlamyCyc: CPD-330",
            "KEGG: C01115",
            "MetaCyc: CPD-330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.97,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
        "id": "cpd00820",
        "inchikey": "SXZYCXMUPBBULW-NEEWWZBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "L-Galactono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.54;1:10:11.62;1:11:13.93;1:12:13.17",
        "pkb": "1:3:-2.97;1:9:-7.45;1:10:-4.26;1:11:-3.74;1:12:-3.53",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside 5'-phosphate",
            "KEGG: C01117"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd00821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Nucleoside 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.23;1:4:6.26;1:11:14.21;1:13:12.78",
        "pkb": "1:9:-4.15;1:11:-3.63;1:13:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "suchms",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Succinyl-L-homoserine; O-Succinylhomoserine; O-succinyl-homoserine; O4-Succinyl-L-homoserine; o-succinyl-L-homoserine; succinyl-homoserine",
            "AraCyc: O-SUCCINYL-L-HOMOSERINE",
            "BiGG: suchms",
            "BrachyCyc: O-SUCCINYL-L-HOMOSERINE",
            "KEGG: C01118; C05701",
            "MetaCyc: O-SUCCINYL-L-HOMOSERINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -117.2,
        "deltagerr": 0.6,
        "formula": "C8H12NO6",
        "id": "cpd00822",
        "inchikey": "GNISQJGXJIDKDJ-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "O-Succinyl-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.69;1:14:4.11",
        "pkb": "1:3:-7.08;1:8:9.46",
        "smiles": "[NH3+][C@@H](CCOC(=O)CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dttOX",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized dithiothreitol; oxidized dithiothreitol",
            "BiGG: dttOX",
            "KEGG: C01119",
            "MetaCyc: OXIDIZED-DITHIOTHREITOL",
            "iGT196: dttOX",
            "iMEO21: dttOX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.52,
        "deltagerr": 1.58,
        "formula": "C4H8O2S2",
        "id": "cpd00823",
        "inchikey": "YPGMOWHXEQDBBV-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Oxidized dithiothreitol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.48;1:8:14.90",
        "pkb": "1:7:-3.33;1:8:-3.33",
        "smiles": "O[C@H]1CSSC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sph1p",
        "abstract_compound": null,
        "aliases": [
            "Name: DHS-1-P; Dihydrosphingosine 1-phosphate; Sphinganine 1-phosphate; dihydrosphingosine 1-phosphate; sphinganine 1-phosphate",
            "AraCyc: CPD-649",
            "BiGG: sph1p",
            "BrachyCyc: CPD-649",
            "KEGG: C01120",
            "MetaCyc: CPD-649"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 120.49,
        "deltagerr": 1.37,
        "formula": "C18H39NO5P",
        "id": "cpd00824",
        "inchikey": "YHEDRJPUIRMZMP-ZWKOTPCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Sphinganine 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.54;1:23:1.52;1:24:6.55",
        "pkb": "1:3:9.75;1:6:-3.00",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptidine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptidine 6-phosphate; [amino-[3-(amino-ammoniumylidene-methyl)amino-2,4,5-trihydroxy- 6-phosphonooxy-cyclohexyl]amino-methylene]ammonium; [amino-[3-(amino-ammoniumylidene-methyl)amino-2,4,5-trihydroxy- 6-phosphooxy-cyclohexyl]amino-methylene]ammonium; streptidine 6-phosphate",
            "KEGG: C01121",
            "MetaCyc: STREPTIDINE-6-PHOSPHATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.36,
        "deltagerr": 3.4,
        "formula": "C8H19N6O7P",
        "id": "cpd00825",
        "inchikey": "UUUGVWGQJIFFRM-FUHDGFEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Streptidine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:1.13;1:22:6.16",
        "pkb": "1:11:-2.63;1:12:-3.80;1:15:10.97;1:18:11.71",
        "smiles": "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-trans-Isopiperitenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-trans-Isopiperitenol; (-)-trans-isopiperitenol",
            "CornCyc: CPD-263",
            "KEGG: C01123",
            "MetaCyc: CPD-263",
            "PlantCyc: CPD-263",
            "RiceCyc: CPD-263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.23,
        "deltagerr": 1.51,
        "formula": "C10H16O",
        "id": "cpd00826",
        "inchikey": "OLAKPNFIICOONC-ZJUUUORDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-trans-Isopiperitenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.68",
        "pkb": "1:6:-1.19",
        "smiles": "C=C(C)[C@H]1CCC(C)=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-Hydroxycorticosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one; 18-Hydroxycorticosterone; 18-hydroxycorticosterone",
            "KEGG: C01124",
            "MetaCyc: 18-HYDROXYCORTICOSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.84,
        "deltagerr": 6.83,
        "formula": "C21H30O5",
        "id": "cpd00827",
        "inchikey": "HFSXHZZDNDGLQN-ZVIOFETBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "18-Hydroxycorticosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:15.31;1:14:14.72;1:16:18.53;1:26:13.80",
        "pkb": "1:11:-2.77;1:14:-2.85;1:23:-4.84;1:24:-7.96;1:26:-3.30",
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydropantolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydropantolactone; 2-Dehydropantoyl lactone; 2-dehydropantolactone; 2-dehydropantoyl lactone; 2-oxopantoyl lactone; Dihydro-4,4-dimethyl-2,3-Furandione; Dihydro-4,4-dimethyl-2,3-furandione",
            "BrachyCyc: 2-DEHYDROPANTOYL-LACTONE",
            "EcoCyc: 2-DEHYDROPANTOYL-LACTONE",
            "KEGG: C01125",
            "MetaCyc: 2-DEHYDROPANTOYL-LACTONE",
            "PlantCyc: 2-DEHYDROPANTOYL-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.77,
        "deltagerr": 0.92,
        "formula": "C6H8O3",
        "id": "cpd00828",
        "inchikey": "HRTOQFBQOFIFEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2-Dehydropantolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.77",
        "smiles": "CC1(C)COC(=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans,6-trans-Farnesol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E)-Farnesol; (2E,6E)-farnesol; (E,E,)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; (E,E,)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol; (E,E,)-farnesol; 2-trans,6-trans-Farnesol; 2-trans,6-trans-farnesol; 2-trans-S-6-trans-farnesol; all-trans farnesol; trans-Farnesol",
            "AraCyc: 2-TRANS6-TRANS-FARNESOL",
            "CornCyc: 2-TRANS6-TRANS-FARNESOL",
            "KEGG: C01126",
            "MetaCyc: 2-TRANS6-TRANS-FARNESOL",
            "PlantCyc: 2-TRANS6-TRANS-FARNESOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.46,
        "deltagerr": 1.65,
        "formula": "C15H26O",
        "id": "cpd00829",
        "inchikey": "CRDAMVZIKSXKFV-YFVJMOTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "2-trans,6-trans-Farnesol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.33",
        "pkb": "1:16:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4h2oglt",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-2-hydroxy-4-oxopentanedioic acid; (4R)-4-hydroxy-2-oxoglutarate; (R)-2-hydroxy-4-oxopentanedioate; 2-keto-4-hydroxyglutarate; 2-oxo-4-hydroxyglutarate; 4-Hydroxy-2-oxoglutarate; 4-Hydroxy-2-oxoglutaric acid; 4-hydroxy-2-ketoglutarate; 4-hydroxy-2-oxoglutarate; CPD-15015; D-4-hydroxy-2-keto-glutarate; D-4-hydroxy-2-ketoglutarate; D-4-hydroxy-2-oxoglutarate",
            "BiGG: 4h2oglt",
            "EcoCyc: D-4-HYDROXY-2-KETO-GLUTARATE",
            "KEGG: C01127",
            "MetaCyc: CPD-15015; D-4-HYDROXY-2-KETO-GLUTARATE",
            "RiceCyc: D-4-HYDROXY-2-KETO-GLUTARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -189.94,
        "deltagerr": 0.46,
        "formula": "C5H4O6",
        "id": "cpd00830",
        "inchikey": "WXSKVKPSMAHCSG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "4-Hydroxy-2-oxoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.11;1:6:3.33;1:10:2.45",
        "pkb": "1:4:-3.89;1:9:-9.72",
        "smiles": "O=C([O-])C(=O)CC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rml1p",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-L-fructose 1-phosphate; 6-deoxy-L-sorbose 1-phosphate; L-Rhamnulose 1-phosphate; L-rhamnulose 1-phosphate; L-rhamnulose-1-P; L-rhamnulose-1-phosphate; L-rhamnulose-1P; rhamnulose-1-P; rhamnulose-1-phosphate",
            "BiGG: rml1p",
            "EcoCyc: RHAMNULOSE-1P",
            "KEGG: C01131",
            "MetaCyc: RHAMNULOSE-1P",
            "TS_Athaliana: met191_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -393.69,
        "deltagerr": 0.66,
        "formula": "C6H11O8P",
        "id": "cpd00831",
        "inchikey": "KNYGWWDTPGSEPD-FUTKDDECSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "L-Rhamnulose 1-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.59;1:8:15.42;1:9:13.86;1:10:12.22;1:13:1.18;1:15:6.21",
        "pkb": "1:8:-3.05;1:9:-3.65;1:10:-3.99;1:11:-8.56",
        "smiles": "C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acgal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2-deoxy-D-galactose; 2-acetamido-2-deoxy-D-galactopyranose; 2-acetamido-2-deoxy-D-galactose; N-Acetyl-D-chondrosamine; N-Acetyl-D-galactosamine; N-acetyl-D-chondrosamine; N-acetyl-D-galactosamine; N-acetyl-alpha-D-galactosamine; N-acetylgalactosamine; acetylgalactosamine; alpha-D-galactopyranose, 2-(acetylamino)-2-deoxy-; alpha-GalNAc",
            "BiGG: acgal",
            "BrachyCyc: CPD-3604",
            "ChlamyCyc: CPD-3604",
            "KEGG: C01132",
            "MetaCyc: CPD-3604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd00832",
        "inchikey": "OVRNDRQMDRJTHS-CBQIKETKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-D-chondrosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.29;1:7:11.60;1:9:13.45;1:11:14.92;1:12:12.81",
        "pkb": "1:5:-3.52;1:6:-4.53;1:7:-4.23;1:9:-3.63;1:11:-2.98;1:15:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminate; N-acetyl-D-glucosaminate; Nacetyl-D-glucosaminic acid",
            "KEGG: C01133",
            "MetaCyc: CPD-370"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.39,
        "deltagerr": 0.46,
        "formula": "C8H14NO7",
        "id": "cpd00833",
        "inchikey": "LZKNVSNNPRQZJB-DBRKOABJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "N-Acetyl-D-glucosaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.30;1:7:15.83;1:8:13.05;1:9:12.46;1:10:14.88;1:11:13.88;1:12:3.50",
        "pkb": "1:7:-2.97;1:9:-3.56;1:10:-3.63;1:11:-3.52;1:16:-1.87",
        "smiles": "CC(=O)N[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pan4p",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Phosphopantetheine; 4'-phosphopantetheine; D-Pantetheine 4'-phosphate; Pantetheine 4'-phosphate; Pantetheine4-phosphate; Phosphopantetheine; pantetheine 4'-phosphate; pantotheine-4'-phosphate; phosphopantetheine; phosphopantotheine",
            "AraCyc: PANTETHEINE-P",
            "BiGG: pan4p",
            "BrachyCyc: PANTETHEINE-P",
            "KEGG: C01134",
            "MetaCyc: PANTETHEINE-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -132.24,
        "deltagerr": 1.45,
        "formula": "C11H21N2O7PS",
        "id": "cpd00834",
        "inchikey": "JDMUPRLRUUMCTL-VIFPVBQESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Phosphopantetheine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.71;1:7:16.22;1:10:10.07;1:13:12.69;1:20:1.79;1:21:6.82",
        "pkb": "1:11:-2.01;1:13:-3.81",
        "smiles": "CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospho-beta-D-glucoside",
            "KEGG: C01135"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O9P",
        "id": "cpd00835",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Phospho-beta-D-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adhlam",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-S-Acetyldihydrolipoamide; S-Acetyldihydrolipoamide; S-acetyldihydrolipoamide",
            "AraCyc: S-ACETYLDIHYDROLIPOAMIDE",
            "BiGG: adhlam",
            "BrachyCyc: S-ACETYLDIHYDROLIPOAMIDE",
            "KEGG: C01136",
            "MetaCyc: S-ACETYLDIHYDROLIPOAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.65,
        "deltagerr": 1.77,
        "formula": "C10H19NO2S2",
        "id": "cpd00836",
        "inchikey": "ARGXEXVCHMNAQU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "S-Acetyldihydrolipoamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.55;1:15:10.19",
        "pkb": "1:10:-6.03;1:14:-1.38",
        "smiles": "CC(=O)SC(CCS)CCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ametam",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium; (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium cation; (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt; (5-deoxy-5-adenosyl)(3-aminopropyl) methylsulfonium salt; 3-amino-propyl-S-adenosine; Decarboxy-AdoMet; S-Adenosyl 3-(methylthio)propylamine; S-Adenosyl-(5')-3-methylthiopropylamine; S-Adenosylmethioninamine; S-adenosyl 3-(methylsulfanyl)propylamine; S-adenosyl 3-(methylthio)propylamine; S-adenosyl-(5')-3-methylthiopropylamine; S-adenosyl-L-methioninamine; S-adenosylmethioninamine; S-methyl-S-adenosyl homocysteamine; dAdoMet; dcSAM; decarboxylated AdoMet; decarboxylated S-adenosylmethionine; decarboxylated SAM",
            "AraCyc: S-ADENOSYLMETHIONINAMINE",
            "BiGG: ametam",
            "BrachyCyc: S-ADENOSYLMETHIONINAMINE",
            "KEGG: C01137",
            "MetaCyc: S-ADENOSYLMETHIONINAMINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 13.01,
        "deltagerr": 3.68,
        "formula": "C14H24N6O3S",
        "id": "cpd00837",
        "inchikey": "ZUNBITIXDCPNSD-LSRJEVITSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "S-Adenosylmethioninamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.45;1:16:18.54;1:18:13.95",
        "pkb": "1:6:-7.80;1:7:-5.01;1:9:-1.05;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.68;1:24:10.09",
        "smiles": "C[S+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptomycin 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptomycin 6-phosphate; streptomycin 6-phosphate",
            "KEGG: C01138",
            "MetaCyc: CPD-529"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -151.17,
        "deltagerr": 3.67,
        "formula": "C21H41N7O15P",
        "id": "cpd00838",
        "inchikey": "BWVNOTYEDMJNDA-TWBNDLJKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 663.0,
        "name": "Streptomycin 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.75;1:42:1.15;1:43:6.17",
        "pkb": "1:9:-4.47;1:21:-4.68;1:33:-2.46;1:35:11.23;1:37:11.72;1:39:8.09",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucosyl-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucosyl-protein",
            "KEGG: C01140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd00839",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-Glucosyl-protein",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "36dahx",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3,6-Diaminohexanoate; (3S)-3,6-diaminohexanoate; L-beta-Lysine; L-beta-lysine",
            "BiGG: 36dahx",
            "KEGG: C01142",
            "MetaCyc: CPD-233",
            "iAF692: 36dahx",
            "iRR1083: 36dahx"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 58.72,
        "deltagerr": 0.83,
        "formula": "C6H15N2O2",
        "id": "cpd00840",
        "inchikey": "QKEWQOJCHPFEAF-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "L-beta-Lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.25",
        "pkb": "1:5:10.71;1:10:10.04",
        "smiles": "[NH3+]CCC[C@H]([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5dpmev",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-5-Diphosphomevalonate; (R)-5-diphosphomevalonate; (R)-mevalonate diphosphate; 5-diphosphomevalonate; mevalonate-5-PP; mevalonate-diphosphate",
            "AraCyc: CPD-641",
            "BiGG: 5dpmev",
            "BrachyCyc: CPD-641",
            "KEGG: C01143",
            "MetaCyc: CPD-641"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -469.69,
        "deltagerr": 0.52,
        "formula": "C6H11O10P2",
        "id": "cpd00841",
        "inchikey": "SIGQQUBJQXSAMW-ZCFIWIBFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "5-diphosphomevalonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.16;1:7:7.57;1:8:1.78;1:15:4.21;1:17:15.00",
        "pkb": "1:17:-2.92",
        "smiles": "C[C@@](O)(CCOP(=O)([O-])OP(=O)([O-])O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hbycoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxybutanoyl-CoA; (S)-3-Hydroxybutyryl-CoA; (S)-3-hydroxybutanoyl-CoA; L-3-hydroxybutyryl-CoA",
            "AraCyc: S-3-HYDROXYBUTANOYL-COA",
            "BiGG: 3hbcoa",
            "ChlamyCyc: S-3-HYDROXYBUTANOYL-COA",
            "KEGG: C01144",
            "MetaCyc: S-3-HYDROXYBUTANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -440.52,
        "deltagerr": 1.9,
        "formula": "C25H38N7O18P3S",
        "id": "cpd00842",
        "inchikey": "QHHKKMYHDBRONY-VKBDFPRVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "(S)-3-Hydroxybutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2h3opp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-oxopropanoate; 2-hydroxy-3-oxopropanoate; Tartronate semialdehyde; hydroxymalonaldehydic acid; tartronate semialdehyde; tartronate-S-ald; tartronic semialdehyde",
            "AraCyc: TARTRONATE-S-ALD",
            "BiGG: 2h3oppan",
            "BrachyCyc: TARTRONATE-S-ALD",
            "KEGG: C01146",
            "MetaCyc: TARTRONATE-S-ALD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.34,
        "deltagerr": 0.49,
        "formula": "C3H3O4",
        "id": "cpd00843",
        "inchikey": "QWBAFPFNGRFSFB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Tartronate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.67;1:6:3.04",
        "pkb": "1:4:-4.50;1:7:-7.78",
        "smiles": "O=CC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxycyclohexan-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxycyclohexan-1-one; 2-Hydroxycyclohexanone; 2-hydroxycyclohexan-1-one; Adipoin",
            "AlgaGEM: S_2_45_Hydroxycyclohexan_45_1_45_one_c",
            "KEGG: C01147",
            "MetaCyc: 2-HYDROXYCYCLOHEXAN-1-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.56,
        "deltagerr": 1.62,
        "formula": "C6H10O2",
        "id": "cpd00844",
        "inchikey": "ODZTXUXIYGJLMC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "2-Hydroxycyclohexan-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.41",
        "pkb": "1:4:-3.49;1:6:-7.94",
        "smiles": "O=C1CCCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Trimethylammoniobutanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butanaminium, N,N,N-trimethyl-4-oxo-; 4-Trimethylammoniobutanal; 4-trimethylammoniobutanal; N,N,N-trimethyl-4-oxobutan-1-aminium; gamma-trimethylaminobutyraldehyde; trimethyl-(4-oxobutyl)ammonium; trimethylaminobutyraldehyde",
            "AlgaGEM: S_4_45_Trimethylammoniobutanal_c",
            "AraGEM: S_4_45_Trimethylammoniobutanal_c",
            "BiGG: 4tmeabut",
            "KEGG: C01149",
            "MetaCyc: 4-TRIMETHYLAMMONIOBUTANAL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 24.91,
        "deltagerr": 1.98,
        "formula": "C7H16NO",
        "id": "cpd00845",
        "inchikey": "OITBLCDWXSXNCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "4-Trimethylammoniobutanal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.29",
        "pkb": "1:9:-6.95",
        "smiles": "C[N+](C)(C)CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphomononucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphomononucleotides",
            "KEGG: C01150"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O7PR",
        "id": "cpd00846",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5'-Phosphomononucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "r15bp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribose 1,5-bisphosphate; Ribose 1,5-bisphosphate; alpha-D-Ribose 1,5-bisphosphate; alpha-D-ribose 1,5-bisphosphate; ribose-1,5-bisphosphate",
            "BiGG: r15bp",
            "CornCyc: RIBOSE-15-BISPHOSPHATE",
            "EcoCyc: RIBOSE-15-BISPHOSPHATE",
            "KEGG: C01151",
            "MetaCyc: RIBOSE-15-BISPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -506.5,
        "deltagerr": 0.51,
        "formula": "C5H8O11P2",
        "id": "cpd00847",
        "inchikey": "AAAFZMYJJHWUPN-TXICZTDVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Ribose 1,5-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.89;1:4:5.93;1:10:12.29;1:12:13.91;1:16:1.49;1:17:6.54",
        "pkb": "1:8:-4.40;1:10:-3.96;1:12:-3.68",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NPmehis",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid; 1-Methylhistidine; 1-methyl-histidine; 3-Methylhistidine; N(pai)-Methyl-L-histidine; N(pi)-Methyl-L-histidine; N(pi)-methyl-L-histidine; N-pros-Methyl-L-histidine; Npi-methyl-L-histidine",
            "AlgaGEM: S_N_40_pi_41__45_Methyl_45_L_45_histidine_c",
            "AraGEM: S_N_40_pi_41__45_Methyl_45_L_45_histidine_c",
            "BiGG: NPmehis",
            "KEGG: C01152",
            "MetaCyc: CPD-1823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.36,
        "deltagerr": 1.18,
        "formula": "C7H11N3O2",
        "id": "cpd00848",
        "inchikey": "JDHILDINMRGULE-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "1-Methylhistidine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.92",
        "pkb": "1:5:6.23;1:10:9.41",
        "smiles": "Cn1cncc1C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3,3'-bissulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3,3'-bissulfate; quercetin-3,3'-bissulfate; quercetin-3,3-bissulfate",
            "AraCyc: QUERCETIN-33-BISSULFATE",
            "BrachyCyc: QUERCETIN-33-BISSULFATE",
            "KEGG: C01155",
            "MaizeCyc: QUERCETIN-33-BISSULFATE",
            "MetaCyc: QUERCETIN-33-BISSULFATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -406.08,
        "deltagerr": 3.02,
        "formula": "C15H7O13S2",
        "id": "cpd00849",
        "inchikey": "CVENNDDRCHLONB-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Quercetin 3,3'-bissulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:-2.34;1:23:7.93;1:24:9.26;1:25:6.36;1:28:-3.03",
        "pkb": "1:4:-5.47;1:11:-9.06;1:23:-6.40;1:24:-4.87;1:25:-7.70",
        "smiles": "O=c1c(OS(=O)(=O)[O-])c(-c2ccc(O)c(OS(=O)(=O)[O-])c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3,4'-bissulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3,4'-bissulfate; quercetin-3,4'-bissulfate; quercetin-3,4-bissulfate",
            "AraCyc: QUERCETIN-34-BISSULFATE",
            "BrachyCyc: QUERCETIN-34-BISSULFATE",
            "KEGG: C01156",
            "MaizeCyc: QUERCETIN-34-BISSULFATE",
            "MetaCyc: QUERCETIN-34-BISSULFATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -406.08,
        "deltagerr": 3.02,
        "formula": "C15H7O13S2",
        "id": "cpd00850",
        "inchikey": "MUUFJLJGMRBUTO-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Quercetin 3,4'-bissulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:-2.36;1:23:7.95;1:25:6.36;1:27:-2.99;1:30:9.71",
        "pkb": "1:4:-5.47;1:11:-9.06;1:23:-6.40;1:25:-7.70;1:30:-4.45",
        "smiles": "O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hpro-LT",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4R)-4-hydroxyproline; (2S,4R)-4-hydroxypyrrolidinium-2-carboxylate; Hydroxyproline; Hyp; L-Proline, 4-hydroxy-, trans-; trans-4-Hydroxy-L-proline; trans-4-hydroxy-L-proline; trans-4-hydroxyproline; trans-L-4-hydroxy-proline; trans-L-4-hydroxyproline; trans-hydroxy-L-proline; trans-oxyproline",
            "AraCyc: 4-HYDROXY-L-PROLINE",
            "BiGG: 4hpro_LT",
            "BrachyCyc: 4-HYDROXY-L-PROLINE",
            "KEGG: C01157",
            "MetaCyc: 4-HYDROXY-L-PROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.21,
        "deltagerr": 2.09,
        "formula": "C5H9NO3",
        "id": "cpd00851",
        "inchikey": "PMMYEEVYMWASQN-DMTCNVIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "trans-4-Hydroxy-L-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.64;1:9:14.86",
        "pkb": "1:3:10.62;1:9:-2.88",
        "smiles": "O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Glucogallin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Galloyl-beta-D-glucose; 1-Galloyl-beta-glucose; 1-O-Galloyl-beta-D-glucose; 1-O-galloyl-beta-D-glucose; 1-galloyl-beta-glucose; beta-Glucogallin; beta-glucogallin",
            "KEGG: C01158",
            "MetaCyc: 1-O-GALLOYL-BETA-D-GLUCOSE",
            "PlantCyc: 1-O-GALLOYL-BETA-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -208.44,
        "deltagerr": 1.61,
        "formula": "C13H16O10",
        "id": "cpd00852",
        "inchikey": "GDVRUDXLQBVIKP-HQHREHCSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "beta-Glucogallin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.23;1:11:14.48;1:14:13.10;1:15:15.05;1:21:11.24;1:22:8.08;1:23:13.77",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:14:-3.65;1:15:-2.98;1:21:-5.55;1:22:-5.55;1:23:-6.71",
        "smiles": "O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dpg",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bisphospho-D-glycerate; 2,3-Disphospho-D-glycerate; 2,3-P2-D-glycerate; 2,3-bisPGA; 2,3-bisphospho-D-glycerate; 2,3-bisphosphoglycerate; 2,3-diphospho-D-glycerate; 2,3-diphosphoglycerate; 3-Phospho-D-glycerol phosphate; D-Greenwald ester; DPG",
            "AraCyc: 23-DIPHOSPHOGLYCERATE",
            "BiGG: 23dpg",
            "CornCyc: 23-DIPHOSPHOGLYCERATE",
            "KEGG: C01159",
            "MetaCyc: 23-DIPHOSPHOGLYCERATE"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -535.48,
        "deltagerr": 0.51,
        "formula": "C3H3O10P2",
        "id": "cpd00853",
        "inchikey": "XOHUEYCVLUUEJJ-UWTATZPHSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "DPG",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.48;1:4:5.66;1:6:19.58;1:9:3.52;1:13:1.25;1:14:6.41",
        "pkb": "",
        "smiles": "O=C([O-])[C@@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34dhpha",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphenyl acetate; 3,4-Dihydroxyphenyl acetic acid; 3,4-Dihydroxyphenylacetate; 3,4-Dihydroxyphenylacetic acid; 3,4-dihydroxyphenylacetate; 3,4-dihydroxyphenylacetic acid; Homoprotocatechuate; dihydroxyphenylacetic acid; homoprotocatechuate",
            "AraCyc: CPD-782",
            "BiGG: 34dhpha",
            "ChlamyCyc: CPD-782",
            "KEGG: C01161",
            "MetaCyc: CPD-782"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.51,
        "deltagerr": 1.03,
        "formula": "C8H7O4",
        "id": "cpd00854",
        "inchikey": "CFFZDZCDUFSOFZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Homoprotocatechuate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.29;1:10:3.61;1:12:12.74",
        "pkb": "1:9:-6.30;1:12:-6.29",
        "smiles": "O=C([O-])Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Pyrazol-1-ylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Pyrazol-1-yl)-L-alanine; 3-(pyrazol-1-yl)-L-alanine; beta-(pyrazol-1-yl)-L-alanine; beta-Pyrazol-1-ylalanine",
            "AraCyc: CPD-670",
            "CornCyc: CPD-670",
            "KEGG: C01162",
            "MetaCyc: CPD-670",
            "PlantCyc: CPD-670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.95,
        "deltagerr": 1.3,
        "formula": "C6H9N3O2",
        "id": "cpd00855",
        "inchikey": "PIGOPELHGLPKLL-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "beta-Pyrazol-1-ylalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.24",
        "pkb": "1:3:2.89;1:11:8.84",
        "smiles": "[NH3+][C@@H](Cn1cccn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3cmuc",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylate; 3-Carboxy-cis,cis-muconate; 3-carboxy-cis,cis-muconate; beta-Carboxy-cis,cis-muconate; beta-carboxy-cis,cis-muconate; cis,cis-Butadiene-1,2,4-tricarboxylate; cis,cis-butadiene-1,2,4-tricarboxylate",
            "BiGG: CCbuttc",
            "KEGG: C01163",
            "MetaCyc: CPD-245",
            "iAbaylyiv4: CPD-245",
            "iJN746: CCbuttc"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -172.38,
        "deltagerr": 0.71,
        "formula": "C7H3O6",
        "id": "cpd00856",
        "inchikey": "KJOVGYUGXHIVAY-BXTBVDPRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "3-Carboxy-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.02;1:10:3.65;1:12:4.28",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C(=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Provitamin D3",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Dehydrocholesterol; 7-dehydro-cholesterol; 7-dehydrocholesterol; Cholesta-5,7-dien-3beta-ol; Provitamin D3; cholesta-5,7-dien-3 beta-ol; cholesta-5,7-dien-3beta-ol; cholesta-5,7-dienol; provitamin D3",
            "AraCyc: CPD-4187",
            "BiGG: 7dhchsterol; lum3",
            "BrachyCyc: CPD-4187",
            "KEGG: C01164",
            "MetaCyc: CPD-4187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.13,
        "deltagerr": 6.82,
        "formula": "C27H44O",
        "id": "cpd00857",
        "inchikey": "UCTLRSWJYQTBFZ-DDPQNLDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Provitamin D3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.27",
        "pkb": "1:25:-1.37",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glu5sa",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutamate 5-semialdehyde; L-Glutamate gamma-semialdehyde; L-Glutamate5-semialdehyde; L-glutamate gamma-semialdehyde; L-glutamate-5-semialdehyde; L-glutamate-gamma-semialdehyde; glutamate-semialdehyde; glutamic gamma-semialdehyde",
            "AraCyc: L-GLUTAMATE_GAMMA-SEMIALDEHYDE",
            "BiGG: glu5sa",
            "BrachyCyc: L-GLUTAMATE_GAMMA-SEMIALDEHYDE",
            "KEGG: C01165",
            "MetaCyc: L-GLUTAMATE_GAMMA-SEMIALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.54,
        "deltagerr": 0.34,
        "formula": "C5H9NO3",
        "id": "cpd00858",
        "inchikey": "KABXUUFDPUOJMW-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "L-Glutamate5-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.12;1:5:17.24",
        "pkb": "1:7:9.11;1:9:-7.00",
        "smiles": "[NH3+][C@@H](CCC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "psd5p",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudouridine 5'-phosphate; pseudouridine 5'-phosphate",
            "AraCyc: PSEUDOURIDINE-5-P",
            "BiGG: psd5p",
            "BrachyCyc: PSEUDOURIDINE-5-P",
            "KEGG: C01168",
            "MetaCyc: PSEUDOURIDINE-5-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -284.09,
        "deltagerr": 0.9,
        "formula": "C9H11N2O9P",
        "id": "cpd00859",
        "inchikey": "MOBMOJGXNHLLIR-GBNDHIKLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Pseudouridine 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.29;1:10:8.67;1:12:12.61;1:14:13.26;1:19:1.23;1:20:6.25",
        "pkb": "1:3:-4.07;1:9:-3.65;1:11:-4.76;1:14:-3.65",
        "smiles": "O=c1[nH]cc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sdhlam",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Succinyldihydrolipoamide; S-succinyl-dihydrolipoamide",
            "BiGG: sdhlam",
            "EcoCyc: CPD0-341",
            "JP_Creinhardtii_MSB: M_sdhlam_m",
            "KEGG: C01169",
            "MetaCyc: CPD0-341"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.39,
        "deltagerr": 1.43,
        "formula": "C12H20NO4S2",
        "id": "cpd00860",
        "inchikey": "RJCJWONCSKSHES-VIFPVBQESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "S-Succinyldihydrolipoamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.64;1:9:10.06;1:17:4.22",
        "pkb": "1:8:-1.38;1:18:-6.06",
        "smiles": "NC(=O)CCCC[C@@H](CCS)SC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uacmam",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-ManNAc; UDP-N-acetyl-D-mannosamine; UDP-N-acetyl-alpha-D-mannosamine; UDP-acetylmannosamine; uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-mannopyranosyl) ester; uridine diphosphate N-acetylmannosamine",
            "BiGG: uacmam",
            "EcoCyc: UDP-MANNAC",
            "KEGG: C01170; G11112",
            "MetaCyc: UDP-MANNAC",
            "iAF1260: uacmam"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -502.85,
        "deltagerr": 1.36,
        "formula": "C17H25N3O17P2",
        "id": "cpd00861",
        "inchikey": "LFTYTUAZOPRMMI-ZYQOOJPVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 605.0,
        "name": "UDP-N-acetyl-D-mannosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.59;1:10:9.70;1:14:13.11;1:20:3.18;1:24:1.74;1:30:12.03;1:33:14.55;1:36:13.94",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.52;1:36:-3.63",
        "smiles": "CC(=O)N[C@@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Hexose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Hexose 1-phosphate",
            "KEGG: C01171"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -430.78,
        "deltagerr": 1.51,
        "formula": "C6H11O9P",
        "id": "cpd00862",
        "inchikey": "HXXFSFRBOHSIMQ-SQHQMROCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "alpha-D-Hexose 1-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.22;1:11:14.42;1:12:1.16;1:13:6.22;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "O=P([O-])([O-])O[C@H]1OC(CO)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g6p-B",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glucose-6-P; D-glucose-6-phosphate; beta-D-Glucose 6-phosphate; beta-D-glucose 6-phosphate; beta-D-glucose-6-P; glucose-6-P; glucose-6-phosphate",
            "AraCyc: GLC-6-P",
            "BiGG: g6p_B",
            "BrachyCyc: GLC-6-P",
            "KEGG: C01172",
            "MetaCyc: GLC-6-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.49,
        "deltagerr": 0.46,
        "formula": "C6H11O9P",
        "id": "cpd00863",
        "inchikey": "NBSCHQHZLSJFNQ-VFUOTHLCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "beta-D-Glucose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,8-Naphthalenertriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,8-Naphthalenertriol; 1,3,8-Trihydroxynaphthalene; 1,3,8-naphthalenetriol; 1,3,8-trihydroxynaphthalene",
            "KEGG: C01173",
            "MetaCyc: TRINAPHTAL-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.63,
        "deltagerr": 2.23,
        "formula": "C10H8O3",
        "id": "cpd00864",
        "inchikey": "YZEMVBNZFGKQIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "1,3,8-Naphthalenertriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.58;1:10:9.70;1:13:10.60",
        "pkb": "1:8:-5.84;1:10:-5.65;1:13:-5.69",
        "smiles": "Oc1ccc2c(O)cc(O)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Sinapoyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Sinapoyl beta-D-glucoside; 1-O-Sinapoyl-beta-D-glucose; 1-O-sinapoyl beta-D-glucoside; 1-O-sinapoyl-beta-D-glucose",
            "AraCyc: 1-O-SINAPOYL-BETA-D-GLUCOSE",
            "BrachyCyc: 1-O-SINAPOYL-BETA-D-GLUCOSE",
            "CornCyc: 1-O-SINAPOYL-BETA-D-GLUCOSE",
            "KEGG: C01175",
            "MetaCyc: 1-O-SINAPOYL-BETA-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.69,
        "deltagerr": 1.94,
        "formula": "C17H22O10",
        "id": "cpd00865",
        "inchikey": "XRKBRPFTFKKHEF-DGDBGZAXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "1-O-Sinapoyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.29;1:24:15.03;1:25:13.19;1:26:14.42;1:27:12.20",
        "pkb": "1:7:-4.75;1:8:-5.42;1:9:-5.29;1:18:-4.19;1:24:-2.98;1:25:-3.65;1:26:-3.68;1:27:-3.96",
        "smiles": "COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-alpha-hydroxyprogesterone; 17alpha-Hydroxy-4-pregnene-3,20-dione; 17alpha-Hydroxy-progesterone; 17alpha-Hydroxyprogesterone; 17alpha-hydroxy-progesterone; Pregn-4-ene-3,20-dione-17-ol",
            "BiGG: 17ahprgstrn",
            "KEGG: C01176",
            "MetaCyc: 17-ALPHA-HYDROXYPROGESTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.71,
        "deltagerr": 6.89,
        "formula": "C21H30O3",
        "id": "cpd00866",
        "inchikey": "DBPWSSGDRRHUNT-CEGNMAFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "17alpha-Hydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.79;1:23:18.19;1:24:12.70",
        "pkb": "1:15:-4.82;1:22:-7.96;1:24:-3.80",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mi1p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-D-myo-inositol-1-p; 1D-myo-Inositol 1-monophosphate; 1D-myo-Inositol 1-phosphate; 1D-myo-inositol (1)-monophosphate; 1D-myo-inositol 1-monophosphate; 1D-myo-inositol 1-phosphate; D-myo-Inositol 1-phosphate; D-myo-inositol (1)-monophosphate; Inositol 1-phosphate; Ins(1)P; Ins(1)P1; Ins1P; myo-Inositol 1-phosphate",
            "AraCyc: D-MYO-INOSITOL-1-MONOPHOSPHATE",
            "BiGG: mi1p__D",
            "BrachyCyc: D-MYO-INOSITOL-1-MONOPHOSPHATE",
            "KEGG: C01177",
            "MetaCyc: D-MYO-INOSITOL-1-MONOPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -329.32,
        "deltagerr": 1.77,
        "formula": "C6H11O9P",
        "id": "cpd00867",
        "inchikey": "INAPMGSXUVUWAF-UOTPTPDRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Inositol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.19;1:10:12.37;1:12:13.01;1:14:14.56;1:15:15.37;1:16:13.73",
        "pkb": "1:10:-3.67;1:12:-3.67;1:14:-3.65;1:15:-3.65;1:16:-3.65",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34hpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Hydroxyphenyl)pyruvate; 3-(4-hydroxyphenyl)pyruvate; 3--4-Hydroxyphenylpyruvate; 4-Hydroxyphenylpyruvate; 4-hydroxyphenylpyruvate; hydroxyphenylpyruvate; p-Hydroxyphenylpyruvic acid; p-hydroxyphenylpyruvate; p-hydroxyphenylpyruvic acid",
            "AraCyc: P-HYDROXY-PHENYLPYRUVATE",
            "BiGG: 2h34hppr; 34hpp",
            "BrachyCyc: P-HYDROXY-PHENYLPYRUVATE",
            "KEGG: C01179",
            "MetaCyc: P-HYDROXY-PHENYLPYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.51,
        "deltagerr": 0.91,
        "formula": "C9H7O4",
        "id": "cpd00868",
        "inchikey": "KKADPXVIOXHVKN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "p-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.18;1:5:2.91;1:13:9.50",
        "pkb": "1:4:-9.76;1:13:-5.96",
        "smiles": "O=C([O-])C(=O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2kmb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Keto-4-methylthiobutyric acid; 2-Oxo-4-methylthiobutanoate; 2-Oxo-4-methylthiobutanoic acid; 2-keto-4-methylthiobutanoate; 2-keto-4-methylthiobutyrate; 2-keto-4-methylthiobutyric acid; 2-keto-methyl-thio-butyrate; 2-ketomethiobutyrate; 2-oxo-4-methylthiobutanoate; 2-oxo-4-methylthiobutanoic acid; 2-oxomethionine; 4-(methylsulfanyl)-2-oxobutanoate; 4-(methylthio)-2-oxobutanoate; 4-Methylthio-2-oxobutanoate; 4-Methylthio-2-oxobutanoic acid; 4-methylthio 2-oxobutyrate; 4-methylthio-2-ketobutanoate; 4-methylthio-2-ketobutyrate; 4-methylthio-2-oxobutanoate; 4-methylthio-2-oxobutyrate; KMTB; alpha-keto-4-methylthiobutyrate; alpha-keto-gamma-methylthiobutyrate; alpha-keto-gamma-methylthiobutyric acid; alpha-ketomethiobutyrate; alpha-ketomethiobutyric acid",
            "AraCyc: CPD-479",
            "BiGG: 2kmb; 4met2obut",
            "BrachyCyc: CPD-479",
            "KEGG: C01180",
            "MetaCyc: CPD-479"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.54,
        "deltagerr": 1.0,
        "formula": "C5H7O3S",
        "id": "cpd00869",
        "inchikey": "SXFSQZDSUWACKX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "4-methylthio 2-oxobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.30",
        "pkb": "1:4:-9.67",
        "smiles": "CSCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gbbtn",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxypropyl-trimethyl-ammonium; 4-(trimethylamino)butanoate; 4-(trimethylammonio)butanoate; 4-Trimethylammoniobutanoate; 4-butyrobetaine; 4-trimethylammoniobutanoate; actinine; deoxycarnitine; gamma-Butyrobetaine; gamma-butyrobetaine",
            "AlgaGEM: S_4_45_Trimethylammoniobutanoate_c",
            "BiGG: 4tmeabutn; gbbtn",
            "EcoCyc: GAMMA-BUTYROBETAINE",
            "KEGG: C01181",
            "MetaCyc: GAMMA-BUTYROBETAINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.79,
        "deltagerr": 1.98,
        "formula": "C7H15NO2",
        "id": "cpd00870",
        "inchikey": "JHPNVNIEXXLNTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "gamma-butyrobetaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:4.46",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rb15bp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribulose 1,5-bisphosphate; D-ribulose-1,5-P2; D-ribulose-1,5-bisphosphate; ribulose 1,5-bisphosphate",
            "AraCyc: D-RIBULOSE-15-P2",
            "BiGG: rb15bp",
            "BrachyCyc: D-RIBULOSE-15-P2",
            "KEGG: C01182",
            "MetaCyc: D-RIBULOSE-15-P2"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -508.78,
        "deltagerr": 0.47,
        "formula": "C5H8O11P2",
        "id": "cpd00871",
        "inchikey": "YAHZABJORDUQGO-NQXXGFSBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "D-Ribulose 1,5-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.51;1:8:12.25;1:10:14.15;1:12:1.00;1:14:6.03;1:16:1.65;1:18:6.68",
        "pkb": "1:8:-3.98;1:10:-3.58",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dimethylaniline N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dimethylaniline N-oxide; N,N-dimethylaniline-N-oxide; nn-dimethylaniline-n-oxide",
            "AraCyc: NN-DIMETHYLANILINE-N-OXIDE",
            "BrachyCyc: NN-DIMETHYLANILINE-N-OXIDE",
            "ChlamyCyc: NN-DIMETHYLANILINE-N-OXIDE",
            "KEGG: C01183",
            "MetaCyc: NN-DIMETHYLANILINE-N-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.9,
        "deltagerr": 2.29,
        "formula": "C8H11NO",
        "id": "cpd00872",
        "inchikey": "LKQUDAOAMBKKQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "N,N-Dimethylaniline N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:4.64",
        "smiles": "C[N+](C)([O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nicrnt",
        "abstract_compound": null,
        "aliases": [
            "Name: NaMN; Nicotinate D-ribonucleotide; Nicotinate ribonucleotide; NicotinateD-ribonucleotide; Nicotinic acid ribonucleotide; beta-Nicotinate D-ribonucleotide; beta-nicotinate D-ribonucleotide; beta-nicotinate-D-nucleotide; deamido-NMN; deamido-nicotinamide mononucleotide; nicotinate D-ribonucleotide; nicotinate dinucleotide; nicotinate mononucleotide; nicotinate nucleotide; nicotinate ribonucleotide; nicotinate-D-ribonucleotide; nicotinic acid mononucleotide; nicotinic acid nucleotide; nicotinic acid ribonucleotide",
            "AraCyc: NICOTINATE_NUCLEOTIDE",
            "BiGG: nicrnt",
            "BrachyCyc: NICOTINATE_NUCLEOTIDE",
            "KEGG: C01185",
            "MetaCyc: NICOTINATE_NUCLEOTIDE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -257.01,
        "deltagerr": 0.94,
        "formula": "C11H12NO9P",
        "id": "cpd00873",
        "inchikey": "JOUIQRNQJGXQDC-ZYUZMQFOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Nicotinate ribonucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.16;1:9:11.72;1:13:13.73;1:17:2.77;1:20:1.20;1:21:6.24",
        "pkb": "1:3:-4.54;1:9:-4.22;1:13:-3.73",
        "smiles": "O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,5S)-3,5-Diaminocaproate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,5R)-3,5-diammoniohexanoate; (3S,5S)-3,5-Diaminocaproate; (3S,5S)-3,5-Diaminohexanoate; D-erythro-3,5-diaminohexanoate; L-erythro-3,5-Diaminocaproate; L-erythro-3,5-Diaminohexanoate",
            "KEGG: C01186",
            "MetaCyc: CPD-7703"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.84,
        "deltagerr": 0.63,
        "formula": "C6H15N2O2",
        "id": "cpd00874",
        "inchikey": "NGDLSXMSQYUVSJ-RFZPGFLSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "(3S,5S)-3,5-Diaminocaproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.25",
        "pkb": "1:5:10.45;1:7:8.70",
        "smiles": "C[C@@H]([NH3+])C[C@@H]([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kdo",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-D-octonate; 2-dehydro-3-deoxy-D-octonate; 2-keto-3-deoxyoctonate; 3-Deoxy-D-manno-2-octulosonate; 3-Deoxy-D-manno-octulosonate; 3-Deoxy-D-mannooctulosonate; 3-Deoxyoctulosonic acid; 3-KDO; 3-Kdo; 3-deoxy-D-manno-2-octulosonate; 3-deoxy-D-manno-octulosonate; 3-deoxy-alpha-D-manno-2-octulosonate; 3-deoxy-alpha-D-manno-oct-2-ulosonate; 3-deoxy-alpha-D-manno-octulosonate; 3-deoxyoctulosonate; KDO; Kdo; alpha-2-keto-3-deoxyoctulosonic acid pyranose; alpha-Kdo; b-dman-OCT-2:6; deoxy-manno-octulosonate; keto-3-deoxy-D-manno-oct-2-ulosonate; keto-3-deoxy-D-manno-octulosonate; ketodeoxyoctonate",
            "AraCyc: KDO",
            "BiGG: kdo",
            "BrachyCyc: KDO",
            "KEGG: C01187",
            "MetaCyc: B-DMAN-OCT-2:6_1:A_2:KETO_3:D; CPD-19753; KDO"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -169.1,
        "deltagerr": 0.34,
        "formula": "C8H13O8",
        "id": "cpd00875",
        "inchikey": "KYQCXUMVJGMDNG-SHUUEZRQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "KDO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.21;1:10:13.57;1:11:14.47;1:12:12.67;1:13:15.91;1:15:2.90",
        "pkb": "1:8:-9.71;1:9:-3.27;1:10:-3.61;1:11:-3.64;1:12:-3.52;1:13:-2.97",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-HYDROXY-ISOBUTYRATE; 3-Hydroxy-2-methylpropanoate; 3-Hydroxyisobutyrate; 3-Hydroxyisobutyric acid; 3-hydroxy-isobutyrate; M_3_Hydroxy_isobutyrate",
            "AraCyc: 3-HYDROXY-ISOBUTYRATE",
            "BiGG: 3hmp",
            "BrachyCyc: 3-HYDROXY-ISOBUTYRATE",
            "KEGG: C01188",
            "MetaCyc: 3-HYDROXY-ISOBUTYRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.69,
        "deltagerr": 0.32,
        "formula": "C4H7O3",
        "id": "cpd00876",
        "inchikey": "DBXBTMSZEOQQDU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "3-Hydroxyisobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.37;1:7:15.52",
        "pkb": "1:7:-2.69",
        "smiles": "CC(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lathosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Cholest-7-en-3beta-ol; 5alpha-cholest-7-en-3beta-ol; Lathosterol; alpha-cholest-7-en-3beta-ol; cholesta-7-enol; delta7-cholesten-3-beta-ol; gamma-cholesterol; lathosterol",
            "AraCyc: CPD-4186",
            "BiGG: lthstrl",
            "BrachyCyc: CPD-4186",
            "KEGG: C01189",
            "MetaCyc: CPD-4186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.57,
        "deltagerr": 6.9,
        "formula": "C27H46O",
        "id": "cpd00877",
        "inchikey": "IZVFFXVYBHFIHY-SKCNUYALSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Lathosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:18.36",
        "pkb": "1:17:-1.33",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucocerebroside",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucosyl-N-acylsphingosine; Glucocerebroside; Glucosyl-acyl-sphingosines; Glucosylceramide; beta-D-Glucosyl-(1<->1)-ceramide; glucosylceramide",
            "ChlamyCyc: GLUCOSYL_CERAMIDE",
            "KEGG: C01190; G10238",
            "MetaCyc: Glucosyl-acyl-sphingosines",
            "RiceCyc: GLUCOSYL_CERAMIDE",
            "SorghumCyc: GLUCOSYL_CERAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H46NO8R",
        "id": "cpd00878",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "Glucocerebroside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.21;1:12:14.55;1:13:13.16;1:14:15.08;1:16:17.07;1:18:14.01",
        "pkb": "1:3:-4.51;1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.17;1:21:1.85",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmitoylglycerone phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-palmitoylglycerone 3-phosphate; Palmitoylglycerone phosphate; palmitoylglycerone phosphate",
            "AraCyc: PALMITOYLGLYCERONE-PHOSPHATE",
            "ChlamyCyc: PALMITOYLGLYCERONE-PHOSPHATE",
            "CornCyc: PALMITOYLGLYCERONE-PHOSPHATE",
            "KEGG: C01192",
            "MetaCyc: PALMITOYLGLYCERONE-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 20.02,
        "deltagerr": 1.43,
        "formula": "C19H35O7P",
        "id": "cpd00879",
        "inchikey": "MLWXSIMRTQAWHY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Palmitoylglycerone phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.72;1:16:1.19;1:17:6.22",
        "pkb": "1:4:-7.03;1:10:-8.52",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phospho-alpha-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phospho-alpha-D-glucuronate; 1-phospho-alpha-D-glucuronate; D-Glucuronate 1-phosphate; D-glucuronate-1-P; D-glucuronate-1-phosphate; alpha-D-glucuronate 1-phosphate; glucuronate-1-P; glucuronate-1-phosphate",
            "AraCyc: CPD-510",
            "BiGG: glcur1p",
            "BrachyCyc: CPD-510",
            "KEGG: C05385",
            "MetaCyc: CPD-510"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -383.8,
        "deltagerr": 0.34,
        "formula": "C6H8O10P",
        "id": "cpd00880",
        "inchikey": "AIQDYKMWENWVQJ-QIUUJYRFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "1-Phospho-alpha-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.81;1:7:12.24;1:11:14.76;1:13:1.15;1:14:6.31;1:15:13.28;1:16:3.31",
        "pkb": "1:2:-4.45;1:7:-3.96;1:11:-3.69;1:15:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34dhcinm",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid; 3,4-Dihydroxy-trans-cinnamate; 3,4-Dihydroxycinnamic acid; 3,4-dihydroxy-trans-cinnamate; Caffeate; Caffeic acid; cis-Caffeic acid; trans-Caffeate; trans-caffeate; trans-caffeic acid",
            "AraCyc: CPD-676",
            "BiGG: 34dhcinm",
            "BrachyCyc: CPD-676",
            "KEGG: C01197; C01481",
            "MetaCyc: CPD-676"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.34,
        "deltagerr": 1.08,
        "formula": "C9H7O4",
        "id": "cpd00881",
        "inchikey": "QAIPRVGONGVQAS-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd30744",
        "mass": 179.0,
        "name": "Caffeate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.69;1:8:9.28;1:12:3.45",
        "pkb": "1:7:-6.28;1:8:-6.30",
        "smiles": "O=C([O-])/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melilotate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyphenylpropanoate; 3-(2-Hydroxyphenyl) propionate; 3-(2-Hydroxyphenyl)propanoate; 3-(2-Hydroxyphenyl)propionate; 3-(2-Hydroxyphenyl)propionic acid; 3-(2-hydroxyphenyl)propanoate; 3-(o-Hydroxyphenyl) propionic acid; Melilotate; melilotate",
            "EcoCyc: MELILOTATE",
            "KEGG: C01198",
            "MetaCyc: MELILOTATE",
            "PlantCyc: MELILOTATE",
            "TS_Athaliana: met967_c; met967_p; met967_v"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.1,
        "deltagerr": 0.67,
        "formula": "C9H9O3",
        "id": "cpd00882",
        "inchikey": "CJBDUOMQLFKVQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Melilotate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.37;1:11:4.22",
        "pkb": "1:7:-6.00",
        "smiles": "O=C([O-])CCc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acylneuraminate 9-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acylneuraminate 9-phosphate",
            "KEGG: C01200"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14NO12PR",
        "id": "cpd00883",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "N-Acylneuraminate 9-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.91;1:11:14.72;1:14:11.11;1:16:14.13;1:19:2.62;1:24:1.27;1:25:6.60",
        "pkb": "1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.54;1:18:1.86",
        "smiles": "*C(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N(omega)-(ADP-D-ribosyl)-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(omega)-(ADP-D-ribosyl)-L-arginine; Nomega-(ADP-D-ribosyl)-L-arginine",
            "KEGG: C01201",
            "MetaCyc: CPD-10699"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -609.78,
        "deltagerr": 4.18,
        "formula": "C21H34N9O15P2",
        "id": "cpd00884",
        "inchikey": "IWVSYNGKNZFSSA-DDOAXLDKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "N(omega)-(ADP-D-ribosyl)-L-arginine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:3.28;1:26:1.63;1:46:1.25",
        "pkb": "1:6:-7.46;1:9:-1.05;1:15:4.93;1:39:11.23;1:45:9.16",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "inoshp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate; 1D-myo-Inositol hexakisphosphate; 1D-myo-inositol 1,2,3,4,5,6-hexakisphosphate; D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate; IP6; Inositol 1,2,3,4,5,6-hexakisphosphate; Ins(1,2,3,4,5,6)P6; InsP6; Phytate; Phytic acid; inositol hexaphosphate; myo-Inositol 1,2,3,4,5,6-hexakisphosphate; myo-Inositol hexakisphosphate; myo-inositol hexakisphosphate; phytate; phytic acid",
            "AraCyc: MI-HEXAKISPHOSPHATE",
            "BiGG: minohp; ppmi1346p",
            "BrachyCyc: MI-HEXAKISPHOSPHATE",
            "KEGG: C01204",
            "MetaCyc: MI-HEXAKISPHOSPHATE"
        ],
        "charge": -12,
        "comprised_of": null,
        "deltag": -1399.77,
        "deltagerr": 2.36,
        "formula": "C6H6O24P6",
        "id": "cpd00885",
        "inchikey": "IMQLKJBTEOYOSI-GPIVLXJGSA-B",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "Phytate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:0.14;1:5:6.01;1:8:0.94;1:9:5.21;1:15:1.38;1:16:5.64;1:26:0.58;1:27:6.44",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-3-Amino-isobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Amino-2-methylpropanoate; (R)-3-amino-2-methylpropanoate; 2-methyl-beta-alanine; D-3-Amino-isobutanoate; D-3-amino-isobutanoate",
            "AraCyc: CPD-471",
            "BiGG: 3aib__D",
            "ChlamyCyc: CPD-471",
            "KEGG: C01205",
            "MetaCyc: CPD-471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd00886",
        "inchikey": "QCHPKSFMDHPSNR-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "D-3-Amino-isobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.17",
        "pkb": "1:7:10.32",
        "smiles": "C[C@H](C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,4-Dihydroxyphenyl)lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphenyllactic acid; 3-(3,4-Dihydroxyphenyl)lactate; 3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid; 3-(3,4-dihydroxyphenyl)lactate",
            "KEGG: C01207",
            "MetaCyc: 3-34-DIHYDROXYPHENYLLACTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.7,
        "deltagerr": 1.03,
        "formula": "C9H9O5",
        "id": "cpd00887",
        "inchikey": "PAFLSMZLRSPALU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "3-(3,4-Dihydroxyphenyl)lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.26;1:11:14.27;1:13:12.72;1:14:9.28",
        "pkb": "1:11:-3.84;1:13:-6.29;1:14:-6.30",
        "smiles": "O=C([O-])C(O)Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylethanolamine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylethanolamine phosphate; N-methylethanolamine phosphate; P-MME",
            "AraCyc: CPD-406",
            "BrachyCyc: CPD-406",
            "CornCyc: CPD-406",
            "KEGG: C01210",
            "MetaCyc: CPD-406"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -153.13,
        "deltagerr": 1.11,
        "formula": "C3H9NO4P",
        "id": "cpd00888",
        "inchikey": "HZDCAHRLLXEQFY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "N-Methylethanolamine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.52;1:5:6.55",
        "pkb": "1:8:10.07",
        "smiles": "C[NH2+]CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxylysine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxylysine; L-erythro-5-Hydroxy-L-lysine; Procollagen 5-hydroxy-L-lysine; Procollagen L-erythro-5-hydroxy-L-lysine; Procollagen L-erythro-5-hydroxylysine",
            "KEGG: C01211"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O3R2",
        "id": "cpd00889",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "5-Hydroxylysine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.97;1:5:13.58;1:14:14.92",
        "pkb": "1:6:-6.59;1:11:1.85;1:14:-2.84;1:15:9.59",
        "smiles": "*NC(=O)[C@H](CC[C@@H](O)C[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uama",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-muramoyl-L-alanine; UDP-N-acetyl-alpha-D-muramyl-L-Ala; UDP-N-acetylmuramoyl-L-alanine; UDP-N-acetylmuramyl-L-Ala",
            "BiGG: uama",
            "EcoCyc: CPD0-1456",
            "KEGG: C01212",
            "MetaCyc: CPD0-1456",
            "iAF1260: uama"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -519.97,
        "deltagerr": 1.71,
        "formula": "C23H33N4O20P2",
        "id": "cpd00890",
        "inchikey": "NTMMCWJNQNKACG-KBKUWGQMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 747.0,
        "name": "UDP-N-acetylmuramoyl-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.63;1:14:1.73;1:25:3.01;1:27:12.08;1:36:3.66;1:40:14.12;1:42:13.17;1:45:9.70",
        "pkb": "1:40:-3.66;1:42:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mmcoa-R",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Methyl-3-oxopropionyl-CoA; (R)-3-Oxo-2-methylpropanoyl-CoA; (R)-Methylmalonyl-CoA; (R)-methylmalonyl-CoA; L-Methylmalonyl-CoA; L-methylmalonyl-CoA; methylmalonyl-CoA",
            "BiGG: mmcoa__R",
            "EcoCyc: METHYL-MALONYL-COA",
            "KEGG: C01213",
            "MetaCyc: METHYL-MALONYL-COA",
            "PlantCyc: METHYL-MALONYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -508.46,
        "deltagerr": 1.96,
        "formula": "C25H35N7O19P3S",
        "id": "cpd00891",
        "inchikey": "MZFOKIKEPGUZEN-AGCMQPJKSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 863.0,
        "name": "L-methylmalonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:34:0.92;1:35:5.94;1:49:0.83;1:53:3.90",
        "pkb": "1:41:-1.06;1:43:4.92;1:45:-7.46",
        "smiles": "C[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scyllo-Inosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-1-deoxy-scyllo-inositol; 1-amino-1-deoxy-scyllo-inositol; scyllo-Inosamine; scyllo-inosamine",
            "KEGG: C01214",
            "MetaCyc: CPD-1105"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -65.4,
        "deltagerr": 1.82,
        "formula": "C6H14NO5",
        "id": "cpd00892",
        "inchikey": "JXAOTICXQLILTC-CDRYSYESSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "scyllo-Inosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.22;1:8:12.50;1:10:13.98;1:11:14.73;1:12:15.45",
        "pkb": "1:4:8.29;1:6:-3.48;1:8:-3.48;1:10:-3.63;1:11:-3.63;1:12:-3.64",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(Acetamidomethylene)succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-(acetamidomethylene)succinate; 2-(Acetamidomethylene)succinate; 2-(acetamidomethylene)succinate",
            "KEGG: C01215",
            "MetaCyc: CPD-565"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -107.7,
        "deltagerr": 0.66,
        "formula": "C7H7NO5",
        "id": "cpd00893",
        "inchikey": "CPBSBMPDIRRVGP-HYXAFXHYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "2-(Acetamidomethylene)succinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.15;1:7:2.87;1:10:4.08",
        "pkb": "1:13:-5.47",
        "smiles": "CC(=O)N/C=C(/CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dh3dgal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-D-galactonate; 2-dehydro-3-deoxy-D-galactonate; 2-dehydro-3-deoxygalactonate; 2-keto-3-deoxy-D-galactonate; 2-keto-3-deoxygalactonate",
            "AlgaGEM: S_2_45_Dehydro_45_3_45_deoxy_45_D_45_galactonate_c",
            "BiGG: 2dh3dgal",
            "EcoCyc: 2-DEHYDRO-3-DEOXY-D-GALACTONATE",
            "KEGG: C01216",
            "MetaCyc: 2-DEHYDRO-3-DEOXY-D-GALACTONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.71,
        "deltagerr": 0.25,
        "formula": "C6H9O6",
        "id": "cpd00894",
        "inchikey": "WPAMZTWLKIDIOP-NQXXGFSBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "2-Dehydro-3-deoxy-D-galactonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.80;1:8:2.91;1:9:13.30;1:10:14.74",
        "pkb": "1:1:-2.97;1:9:-3.49;1:10:-3.27;1:11:-9.71",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h4mpt",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8-Tetrahydromethanopterin; 5,6,7,8-tetrahydromethanopterin; H4MPT; THMPT; Tetrahydromethanopterin; tetrahydromethanopterin",
            "BiGG: h4mpt",
            "KEGG: C01217",
            "MetaCyc: THMPT",
            "PoplarCyc: THMPT",
            "RiceCyc: THMPT"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -544.24,
        "deltagerr": 3.41,
        "formula": "C30H42N6O16P",
        "id": "cpd00895",
        "inchikey": "SCBIBGUJSMHIAI-LHIIQLEZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 773.0,
        "name": "H4MPT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.82;1:36:12.28;1:38:13.91;1:42:1.80;1:48:3.19;1:51:3.87",
        "pkb": "1:6:0.71;1:14:4.45;1:36:-3.95;1:38:-3.68",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6p2dglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-D-gluconate 6-phosphate; 2-dehydro-6-phospho-D-gluconate; 2-dehydro-D-gluconate 6-phosphate; 2-keto-6-phosphogluconate; 6-Phospho-2-dehydro-D-gluconate; 6-phospho-2-dehydro-D-gluconate",
            "BiGG: 6p2dhglcn",
            "KEGG: C01218",
            "MetaCyc: CPD-339",
            "iJN746: 6p2dhglcn",
            "iMO1053-PAO1: 6p2dglcn"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -385.46,
        "deltagerr": 0.33,
        "formula": "C6H8O10P",
        "id": "cpd00896",
        "inchikey": "ZKUSPPOKDDRMIU-JJYYJPOSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "6-Phospho-2-dehydro-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.79;1:11:12.31;1:12:14.83;1:13:13.44;1:15:1.46;1:17:6.61",
        "pkb": "1:11:-4.07;1:12:-3.69;1:13:-3.55",
        "smiles": "O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-4-dehydro-6-deoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-4-dehydro-6-deoxy-D-glucose; CDP-4-dehydro-6-deoxy-alpha-D-glucose; CDP-4-keto-6-deoxy-D-xylo-4-hexulose; CDP-6-deoxy-D-glycero-L-threo-4-hexulose",
            "BiGG: cdp4dh6doglc",
            "KEGG: C01219",
            "MetaCyc: CPD-658",
            "iRR1083: cdpddg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -667.37,
        "deltagerr": 3.0,
        "formula": "C15H21N3O15P2",
        "id": "cpd00897",
        "inchikey": "PUBYMNIINUUJLL-JPHISPRKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "CDP-4-dehydro-6-deoxy-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.34;1:14:14.11;1:20:3.10;1:24:1.70;1:30:11.84;1:33:12.58",
        "pkb": "1:9:-3.79;1:10:4.33;1:14:-3.66;1:30:-4.01;1:33:-4.02",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 1,4-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,4-bisphosphate; D-myo-Inositol 1,4-bisphosphate; D-myo-inositol (1,4)-bisphosphate; I(1,4)P2; Inositol 1,4-bisphosphate; Ins(1,4)P2; inositol (1,4)-bisphosphate; myo-Inositol 1,4-bisphosphate; myo-inositol (1,4)-bisphosphate",
            "AraCyc: INOSITOL-1-4-BISPHOSPHATE",
            "BiGG: mi14p",
            "BrachyCyc: INOSITOL-1-4-BISPHOSPHATE",
            "KEGG: C01220",
            "MetaCyc: INOSITOL-1-4-BISPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd00898",
        "inchikey": "PELZSPZCXGTUMR-RTPHHQFDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Inositol 1,4-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.86;1:4:1.46;1:10:12.47;1:12:13.09;1:14:13.99;1:15:14.61;1:18:5.89;1:19:6.50",
        "pkb": "1:10:-3.67;1:12:-3.67;1:14:-3.67;1:15:-3.67",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrostreptomycin 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrostreptomycin 6-phosphate; dihydrostreptomycin 6-phosphate",
            "KEGG: C01221",
            "MetaCyc: DIHYDROSTREPTOMYCIN-6-PHOSPHATE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -140.8,
        "deltagerr": 3.67,
        "formula": "C21H43N7O15P",
        "id": "cpd00899",
        "inchikey": "DCRWHJGCOKPJBN-TWBNDLJKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Dihydrostreptomycin 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.15;1:38:1.15;1:39:6.17",
        "pkb": "1:9:-4.10;1:19:8.10;1:22:-4.67;1:33:-2.44;1:35:10.92;1:42:11.46",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdpddman",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-4-dehydro-6-deoxy-D-mannose; GDP-4-dehydro-6-deoxy-D-talose; GDP-4-dehydro-6-deoxy-alpha-D-mannose; GDP-4-dehydro-6-deoxy-alpha-D-talose; GDP-4-dehydro-6-deoxymannose; GDP-4-dehydro-D-rhamnose; GDP-4-dehydro-alpha-D-rhamnose; GDP-4-keto-6-deoxy-D-mannose; GDP-4-keto-6-deoxy-alpha-D-mannose; GDP-4-keto-6-deoxymannose; GDP-4-oxo-6-deoxy-D-mannose; GDP-4-oxo-6-deoxy-alpha-D-mannose; GDP-4-oxo-6-deoxymannose",
            "AraCyc: GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE",
            "BiGG: gdpddman",
            "BrachyCyc: GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE",
            "KEGG: C01222",
            "MetaCyc: GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -630.29,
        "deltagerr": 3.58,
        "formula": "C16H21N5O15P2",
        "id": "cpd00900",
        "inchikey": "PNHLMHWWFOPQLK-LCYPLHFISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "GDP-4-dehydro-D-rhamnose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.32;1:15:10.15;1:19:14.07;1:23:3.18;1:27:1.74;1:33:12.52;1:36:11.83",
        "pkb": "1:6:-0.36;1:14:-3.85;1:19:-3.67;1:33:-4.01;1:36:-4.02",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl 2-diazoacetamidohexonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl 2-diazoacetamidohexonate",
            "KEGG: C01223"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16N3O3",
        "id": "cpd00901",
        "inchikey": "OZHCMJTXDLRZPF-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Methyl 2-diazoacetamidohexonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:16.22;1:9:9.00",
        "pkb": "1:8:-7.24",
        "smiles": "CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g3pi",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(sn-Glycero-3-phospho)-1D-myo-inositol; 1-(sn-glycero-3-Phospho)-1D-myo-inositol; 1-(sn-glycero-3-phospho)-1D-myo-inositol; sn-Glycero-3-phospho-1-inositol; sn-glycero-3-Phospho-1-inositol; sn-glycero-3-phospho-1-inositol",
            "BiGG: g3pi",
            "EcoCyc: CPD-541",
            "KEGG: C01225",
            "MetaCyc: CPD-541",
            "iAF1260: g3pi"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -487.14,
        "deltagerr": 1.64,
        "formula": "C9H18O11P",
        "id": "cpd00902",
        "inchikey": "BMVUIWJCUQSHLZ-UJGXJMNGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "sn-glycero-3-Phospho-1-inositol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.34;1:8:12.93;1:11:13.93;1:12:14.57;1:14:1.83;1:16:13.47;1:20:15.20;1:21:15.78",
        "pkb": "1:6:-3.67;1:8:-3.67;1:11:-3.65;1:12:-3.65;1:16:-3.65;1:20:-2.97;1:21:-3.39",
        "smiles": "O=P([O-])(OC[C@H](O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-OPDA",
        "abstract_compound": null,
        "aliases": [
            "Name: (15Z)-12-Oxophyto-10,15-dienoate; (15Z)-12-Oxophyto-10,15-dienoic acid; (15Z)-12-oxophyto-10,15-dienoate; 12-OPDA; 12-Oxo-10,15(Z)-phytodienoic acid; 12-oxo-cis-10,15-phytodienoate; 12-oxo-cis-10,15-phytodienoic acid; 12-oxo-phytodienoic acid; 9(S),13(S)-12-Oxo-PDA; OPDA; dinor-12-oxo-cis-10,15-phytodienoic acid; dinor-12-oxo-phytodienoate; dinor-12-oxo-phytodienoic acid; dn-OPDA; oxophytodienoic acid",
            "AraCyc: CPD-729",
            "BrachyCyc: CPD-729",
            "ChlamyCyc: CPD-729",
            "KEGG: C01226",
            "MetaCyc: CPD-729"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 198.22,
        "deltagerr": 2.23,
        "formula": "C18H27O3",
        "id": "cpd00903",
        "inchikey": "PMTMAFAPLCGXGK-JMTMCXQRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "12-OPDA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.80;1:20:4.78",
        "pkb": "1:9:-4.93",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-hydroxyandrost-5-en-17-one; 3beta-Hydroxyandrost-5-en-17-one; DHA; DHEA; Dehydroepiandrosterone; Dehydroisoandrosterone; androst-5-en-17-one, 3-hydroxy-, (3beta)-; androstenolone; dehydroepiandrosterone; dehydroisoandrosterone",
            "AraCyc: 3-BETA-HYDROXYANDROST-5-EN-17-ONE",
            "BiGG: dhea",
            "CornCyc: 3-BETA-HYDROXYANDROST-5-EN-17-ONE",
            "KEGG: C01227",
            "MetaCyc: 3-BETA-HYDROXYANDROST-5-EN-17-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.44,
        "deltagerr": 6.87,
        "formula": "C19H28O2",
        "id": "cpd00904",
        "inchikey": "FMGSKLZLMKYGDP-USOAJAOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "DHA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.20",
        "pkb": "1:19:-7.48;1:21:-1.40",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdpdp",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanosine 3',5'-bis(diphosphate); Guanosine 3'-diphosphate 5'-diphosphate; Guanosine 5'-diphosphate,3'-diphosphate; guanosine 3',5'-bis(diphosphate); guanosine 3',5'-bispyrophosphate; guanosine 3'-diphosphate 5'-diphosphate; guanosine 5'-diphosphate,3'-diphosphate; guanosine tetraphosphate; guanosine-5',3'-tetraphosphate; magic spot; ppGpp",
            "AraCyc: GUANOSINE-5DP-3DP",
            "BiGG: ppgpp",
            "BrachyCyc: GUANOSINE-5DP-3DP",
            "KEGG: C01228",
            "MetaCyc: GUANOSINE-5DP-3DP"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -936.8,
        "deltagerr": 2.76,
        "formula": "C10H12N5O17P4",
        "id": "cpd00905",
        "inchikey": "BUFLLCUFNHESEH-UUOKFMHZSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.0,
        "name": "Guanosine 3',5'-bis(diphosphate)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.59;1:17:10.16;1:23:1.46;1:28:2.03;1:30:2.93;1:31:7.12;1:34:3.50;1:35:7.72",
        "pkb": "1:11:-3.87",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexdp",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-Hexaprenyl diphosphate; all-trans-hexaprenyl diphosphate; hexaprenyl-diphosphate",
            "AraCyc: ALL-TRANS-HEXAPRENYL-DIPHOSPHATE",
            "BiGG: hexdp",
            "BrachyCyc: ALL-TRANS-HEXAPRENYL-DIPHOSPHATE",
            "KEGG: C01230",
            "MetaCyc: ALL-TRANS-HEXAPRENYL-DIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 179.23,
        "deltagerr": 3.48,
        "formula": "C30H50O7P2",
        "id": "cpd00906",
        "inchikey": "NGFSMHKFTZROKJ-MMSZMYIBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "all-trans-Hexaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:3.20;1:37:1.77;1:38:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_41",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O12P2",
        "id": "cpd00907",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "alpha-D-glucose-1,6-biphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "g3pe",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-glycerophosphorylethanolamine; Glycerophosphoethanolamine; L-1-glycerophosphorylethanolamine; sn-Glycero-3-phosphoethanolamine; sn-glycero-3-Phosphoethanolamine; sn-glycero-3-phosphoethanolamine",
            "AlgaGEM: S_sn_45_glycero_45_3_45_Phosphoethanolamine_c",
            "BiGG: g3pe",
            "EcoCyc: L-1-GLYCEROPHOSPHORYLETHANOL-AMINE",
            "KEGG: C01233",
            "MetaCyc: L-1-GLYCEROPHOSPHORYLETHANOL-AMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -311.69,
        "deltagerr": 0.66,
        "formula": "C5H14NO6P",
        "id": "cpd00908",
        "inchikey": "JZNWSCPGTDBMEW-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "Glycerophosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.87;1:12:15.57;1:13:13.64",
        "pkb": "1:8:10.00;1:12:-2.97;1:13:-3.39",
        "smiles": "[NH3+]CCOP(=O)([O-])OC[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Aminocyclopropane-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Aminocyclopropane-1-carboxylate; 1-Aminocyclopropane-1-carboxylic acid; 1-aminocyclopropane-1-carboxylate; 1-aminocyclopropane-1-carboxylic acid; 1-aminocyclopropanecarboxylate; 1-aminocyclopropanecarboxylic acid; ACC",
            "AraCyc: CPD-68",
            "BiGG: 1acpc",
            "BrachyCyc: CPD-68",
            "KEGG: C01234",
            "MetaCyc: CPD-68"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.16,
        "deltagerr": 1.67,
        "formula": "C4H7NO2",
        "id": "cpd00909",
        "inchikey": "PAJPWUMXBYXFCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "1-Aminocyclopropane-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.20",
        "pkb": "1:5:9.35",
        "smiles": "[NH3+]C1(C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1Dgali",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-alpha-D-Galactosyl-D-myo-inositol; 1-O-alpha-D-galactosyl-D-myo-inositol; 1-alpha-D-Galactosyl-D-myo-inositol; 1-alpha-D-Galactosyl-myo-inositol; 1-alpha-D-galactosyl-myo-inositol; 3-O-alpha-D-Galactosyl-1D-myo-inositol; Galactinol; O-alpha-D-Galactosyl-(1->3)-1D-myo-inositol; alpha-D-Galactosyl-(1->3)-1D-myo-inositol; alpha-D-galactosyl-(1->3)-1D-myo-inositol; galactinol",
            "AraCyc: CPD-458",
            "BiGG: 1Dgali",
            "BrachyCyc: CPD-458",
            "KEGG: C01235; G10488",
            "MetaCyc: CPD-458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -378.44,
        "deltagerr": 2.81,
        "formula": "C12H22O11",
        "id": "cpd00910",
        "inchikey": "VCWMRQDBPZKXKG-XIDCDEPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Galactinol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.48;1:9:13.30;1:13:14.39;1:14:15.46;1:17:11.98;1:18:13.78;1:21:14.87;1:22:12.90",
        "pkb": "1:7:-3.65;1:9:-3.65;1:13:-3.65;1:14:-3.65;1:17:-3.95;1:18:-3.65;1:21:-3.68;1:22:-3.65",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6pgl",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Phospho-D-glucono-1,5-lactone; 6-phospho D-glucono-1,5-lactone; 6-phospho-D-glucono-1,5-lactone; 6-phospho-D-glucono-1-5-lactone; 6-phosphogluconolactone; D-6-P-glucono-delta-lactone; D-6-phospho-glucono-delta-lactone; D-6-phosphoglucono-delta-lactone; D-Glucono-1,5-lactone 6-phosphate; D-glucono-1,5-lactone 6-phosphate; D-glucono-1,5-lactone-6-phosphate; D-glucono-delta-lactone 6-phosphate; D-glucono-delta-lactone-6-phosphate",
            "AraCyc: D-6-P-GLUCONO-DELTA-LACTONE",
            "BiGG: 6pgl",
            "BrachyCyc: D-6-P-GLUCONO-DELTA-LACTONE",
            "KEGG: C01236",
            "MetaCyc: D-6-P-GLUCONO-DELTA-LACTONE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -331.16,
        "deltagerr": 0.36,
        "formula": "C6H9O9P",
        "id": "cpd00911",
        "inchikey": "IJOJIVNDFQSGAB-SQOUGZDYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "6-phospho-D-glucono-1-5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.30;1:4:6.33;1:11:13.07;1:14:14.64;1:16:11.62",
        "pkb": "1:11:-3.66;1:14:-3.72;1:15:-7.45;1:16:-4.26",
        "smiles": "O=C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-glucosaminylamine; N-acetyl-beta-glucosaminylamine",
            "AraCyc: N-ACETYL-BETA-GLUCOSAMINYLAMINE",
            "BrachyCyc: N-ACETYL-BETA-GLUCOSAMINYLAMINE",
            "CornCyc: N-ACETYL-BETA-GLUCOSAMINYLAMINE",
            "KEGG: C01239",
            "MetaCyc: N-ACETYL-BETA-GLUCOSAMINYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -11.87,
        "deltagerr": 0.78,
        "formula": "C8H17N2O5",
        "id": "cpd00912",
        "inchikey": "MCGXOCXFFNKASF-FMDGEEDCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "N-Acetyl-beta-D-glucosaminylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.22;1:9:13.12;1:11:14.89;1:12:12.51",
        "pkb": "1:5:-3.50;1:6:-6.14;1:7:6.96;1:9:-3.63;1:11:-2.98;1:15:-1.87",
        "smiles": "CC(=O)N[C@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3'-Cyclic nucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Cyclic nucleotide; Nucleoside 2',3'-cyclic phosphate",
            "KEGG: C01240"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O6PR",
        "id": "cpd00913",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2',3'-Cyclic nucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.59;1:12:1.78",
        "pkb": "1:7:-4.15;1:11:-2.98",
        "smiles": "*[C@@H]1O[C@H](CO)[C@H]2OP(=O)([O-])O[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 1,3,4-trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-D-myo-inositol (1,3,4)-trisphosphate; 1D-myo-Inositol 1,3,4-trisphosphate; D-myo-Inositol 1,3,4-trisphosphate; D-myo-inositol (1,3,4)-trisphosphate; Inositol 1,3,4-trisphosphate; Ins(1,3,4)P3; inositol 1,3,4-trisphosphate",
            "AraCyc: INOSITOL-1-3-4-TRIPHOSPHATE",
            "BiGG: mi134p",
            "BrachyCyc: INOSITOL-1-3-4-TRIPHOSPHATE",
            "KEGG: C01243",
            "MetaCyc: INOSITOL-1-3-4-TRIPHOSPHATE"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
        "id": "cpd00914",
        "inchikey": "MMWCIQZXVOZEGG-MLQGYMEPSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "Inositol 1,3,4-trisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.54;1:4:5.59;1:12:13.39;1:14:12.78;1:18:1.04;1:19:6.09;1:22:1.53;1:23:6.58",
        "pkb": "1:12:-3.69;1:14:-3.67",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Diiodo-4-hydroxyphenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Diiodo-4-hydroxyphenylpyruvate; 3,5-diiodo-4-hydroxyphenylpyruvate; 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate; 3-(3,5-diiodo-4-hydroxyphenyl)pyruvate; beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate; diiodo-4-hydroxyphenylpyruvate",
            "KEGG: C01244",
            "MetaCyc: DIIODO-4-HYDROXYPHENYLPYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.35,
        "deltagerr": 2.15,
        "formula": "C9H5I2O4",
        "id": "cpd00915",
        "inchikey": "TZPLBTUUWSVGCY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "3,5-Diiodo-4-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.76;1:13:7.25;1:14:1.55",
        "pkb": "1:12:-9.76;1:13:-6.97",
        "smiles": "O=C([O-])C(=O)Cc1cc(I)c(O)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mi145tp-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,4,5-trisphosphate; 1D-myo-inositol (1,4,5)-trisphosphate; D-myo-Inositol 1,4,5-trisphosphate; D-myo-inositol (1,4,5)-trisphosphate; I(1,4,5)P3; IP3; Inositol 1,4,5-trisphosphate; Inositol_triphosphate; Ins(1,4,5)P3; InsP3; inositol (1,4,5)-trisphosphate; triphosphoinositol",
            "AraCyc: INOSITOL-1-4-5-TRISPHOSPHATE",
            "BiGG: mi145p",
            "BrachyCyc: INOSITOL-1-4-5-TRISPHOSPHATE",
            "KEGG: C01245",
            "MetaCyc: INOSITOL-1-4-5-TRISPHOSPHATE"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
        "id": "cpd00916",
        "inchikey": "MMWCIQZXVOZEGG-XJTPDSDZSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "Ins(1,4,5)P3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.54;1:4:5.59;1:12:13.39;1:14:12.78;1:18:1.04;1:19:6.09;1:22:1.53;1:23:6.58",
        "pkb": "1:12:-3.69;1:14:-3.67",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydro-7,8-dihydroxykynurenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydro-7,8-dihydroxykynurenate; 7,8-dihydro-7,8-dihydroxykynurenate",
            "KEGG: C01249",
            "MetaCyc: CPD-274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.07,
        "deltagerr": 2.3,
        "formula": "C10H8NO5",
        "id": "cpd00917",
        "inchikey": "LLAWHKBFIBTIBH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "7,8-Dihydro-7,8-dihydroxykynurenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.73;1:11:9.93;1:14:14.51;1:16:0.95",
        "pkb": "1:3:4.92;1:9:-3.85;1:11:-4.77;1:14:-3.44",
        "smiles": "O=C([O-])c1cc(O)c2c(n1)C(O)C(O)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acg5sa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-5-oxopentanoate; 2-acetamido-5-oxopentanoate; N-Acetyl-L-glutamate 5-semialdehyde; N-acetyl-L-glutamate 5-semialdehyde; N-acetyl-L-glutamate semialdehyde; N-acetyl-L-glutamate-5-semialdehyde; N-acetylglutamate gamma-semialdehyde; N-acetylglutamate semialdehyde",
            "AraCyc: CPD-469",
            "BiGG: acg5sa",
            "BrachyCyc: CPD-469",
            "KEGG: C01250",
            "MetaCyc: CPD-469"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -43.87,
        "deltagerr": 0.49,
        "formula": "C7H10NO4",
        "id": "cpd00918",
        "inchikey": "BCPSFKBPHHBDAI-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "2-Acetamido-5-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.72;1:5:17.03;1:8:15.44",
        "pkb": "1:11:-1.80;1:12:-6.95",
        "smiles": "CC(=O)N[C@@H](CCC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hcit",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-hydroxybutane-1,2,4-tricarboxylate; (2R)-homocitrate; (R)-2-Hydroxy-1,2,4-butanetricarboxylic acid; (R)-2-Hydroxybutane-1,2,4-tricarboxylate; (R)-2-hydroxybutane-1,2,4-tricarboxylate; (R)-homocitrate; 2-Hydroxybutane-1,2,4-tricarboxylate; 2-hydroxybutane-1,2,4-tricarboxylate; 3-Hydroxy-3-carboxyadipic acid; 3-hydroxy-3-carboxyadipic acid; Homocitrate; Homocitric acid; homocitrate; homocitric acid",
            "BiGG: hcit",
            "KEGG: C01251",
            "MetaCyc: HOMO-CIT",
            "RiceCyc: HOMO-CIT",
            "SorghumCyc: HOMO-CIT"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -278.82,
        "deltagerr": 0.53,
        "formula": "C7H7O7",
        "id": "cpd00919",
        "inchikey": "XKJVEVRQMLKSMO-SSDOTTSWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Homocitrate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.93;1:8:5.25;1:12:3.09;1:14:13.92",
        "pkb": "1:14:-4.08",
        "smiles": "O=C([O-])CC[C@@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(2-Aminophenyl)-2,4-dioxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-Aminophenyl)-2,4-dioxobutanoate; 4-(2-aminophenyl)-2,4-dioxobutanoate",
            "BiGG: 4aphdob",
            "BrachyCyc: CPD-476",
            "CornCyc: CPD-476",
            "KEGG: C01252",
            "MetaCyc: CPD-476"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.72,
        "deltagerr": 0.8,
        "formula": "C10H8NO4",
        "id": "cpd00920",
        "inchikey": "CAOVWYZQMPNAFJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "4-(2-Aminophenyl)-2,4-dioxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.84;1:14:1.96",
        "pkb": "1:6:-9.40;1:8:3.34",
        "smiles": "Nc1ccccc1C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6ax6ax",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-aminohexanoate linear dimer; N-(6-Aminohexanoyl)-6-aminohexanoate; N-(6-aminohexanoyl)-6-aminohexanoate",
            "BiGG: 6ax6ax",
            "KEGG: C01255",
            "MetaCyc: N-6-AMINOHEXANOYL-6-AMINOHEXANOATE",
            "iAF692: 6ax6ax"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.14,
        "deltagerr": 0.94,
        "formula": "C12H24N2O3",
        "id": "cpd00921",
        "inchikey": "IWENLYKHSZCPRD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "N-(6-Aminohexanoyl)-6-aminohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.17;1:14:4.17",
        "pkb": "1:16:-1.08;1:17:10.21",
        "smiles": "[NH3+]CCCCCC(=O)NCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1pipdn2c",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Didehydropiperidine-2-carboxylate; 1,2-didehydropiperidine-2-carboxylate; 1-piperideine-2-carboxylate; delta1-Piperideine-2-carboxylate; delta1-piperideine-2-carboxylate",
            "BiGG: 1pipdn2c",
            "KEGG: C04092",
            "MetaCyc: DELTA1-PIPERIDEINE-2-CARBOXYLATE",
            "iJN746: 1pipdn2c",
            "iRS1563: M_C04092_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.93,
        "deltagerr": 2.09,
        "formula": "C6H9NO2",
        "id": "cpd00922",
        "inchikey": "GEJXSVNGWOSZPC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "delta1-Piperideine-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.09",
        "pkb": "1:3:1.89",
        "smiles": "O=C([O-])C1=[NH+]CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-N6,N6,N6-trimethyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-amino-5-carboxy-4-hydroxy-pentyl)-trimethyl-ammonium; 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine; 3-hydroxy-N6,N6,N6-trimethyl-L-lysin-N6-ium; 3-hydroxy-N6,N6,N6-trimethyl-L-lysine",
            "AlgaGEM: S_3_45_Hydroxy_45_N6_44_N6_44_N6_45_trimethyl_45_L_45_lysine_c",
            "AraGEM: S_3_45_Hydroxy_45_N6_44_N6_44_N6_45_trimethyl_45_L_45_lysine_c",
            "BiGG: 3htmelys",
            "KEGG: C01259",
            "MetaCyc: 3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -65.38,
        "deltagerr": 2.02,
        "formula": "C9H21N2O3",
        "id": "cpd00923",
        "inchikey": "ZRJHLGYVUCPZNH-MQWKRIRWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "3-Hydroxy-N6,N6,N6-trimethyl-L-lysine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.62;1:9:2.20",
        "pkb": "1:4:-3.09;1:7:8.99",
        "smiles": "C[N+](C)(C)CCCC(O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ap4a",
        "abstract_compound": null,
        "aliases": [
            "Name: 5',5'''-diadenosine tetraphosphate; Ap4A; AppppA; P(1),P(4)-bis(5'-adenosyl)tetraphosphate; P1,P4-Bis(5'-adenosyl) tetraphosphate; P1,P4-Bis(5'-adenosyl)tetraphosphate; P1,P4-bis(5'-adenosyl)tetraphosphate; bis(5'-adenosyl) tetraphosphate; p(1),p(4)-bis(5'-adenosyl)tetraphosphate",
            "BiGG: ap4a",
            "ChlamyCyc: ADENOSYL-P4",
            "EcoCyc: ADENOSYL-P4",
            "KEGG: C01260",
            "MetaCyc: ADENOSYL-P4"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -634.69,
        "deltagerr": 1.88,
        "formula": "C20H24N10O19P4",
        "id": "cpd00924",
        "inchikey": "YOAHKNVSNCMZGQ-XPWFQUROSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "AppppA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:2.78;1:26:0.76;1:30:0.57;1:34:3.37",
        "pkb": "1:6:-3.09;1:15:5.23;1:48:-4.67;1:52:4.64",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gp4g",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(5'-guanosyl) tetraphosphate; GppppG; P1,P4-Bis(5'-guanosyl) tetraphosphate; P1,P4-bis(5'-guanosyl) tetraphosphate; bis(5'-guanosyl) tetraphosphate",
            "AraCyc: CPD-609",
            "BiGG: gp4g",
            "CornCyc: CPD-609",
            "KEGG: C01261",
            "MetaCyc: CPD-609"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -966.6,
        "deltagerr": 5.5,
        "formula": "C20H24N10O21P4",
        "id": "cpd00925",
        "inchikey": "OLGWXCQXRSSQPO-MHARETSRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 864.0,
        "name": "GppppG",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.30;1:15:9.86;1:23:2.79;1:27:0.59;1:31:1.73;1:35:3.39;1:45:12.90;1:53:10.45",
        "pkb": "1:14:-3.85;1:45:-3.85",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anserine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anserine; anserine; beta-Alanyl-N(pi)-methyl-L-histidine; beta-alanyl-Npi-methyl-L-histidine",
            "BiGG: ans",
            "JP_Creinhardtii_MSB: M_ans_c",
            "KEGG: C01262",
            "MetaCyc: CPD-401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.06,
        "deltagerr": 1.19,
        "formula": "C10H16N4O3",
        "id": "cpd00926",
        "inchikey": "MYYIAHXIVFADCU-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Anserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.72;1:11:3.41",
        "pkb": "1:1:9.12;1:9:-2.67;1:14:6.36",
        "smiles": "Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Glycinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Glycinol; (-)-glycinol; (6aS,11aS)-3,6a,9-Trihydroxypterocarpan; (6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan; 3,6,9-Trihydroxypterocarpan; 3,6,9-trihydroxypterocarpan",
            "AraCyc: 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN",
            "CornCyc: 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN",
            "KEGG: C01263",
            "MetaCyc: 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN",
            "PlantCyc: 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.25,
        "deltagerr": 4.5,
        "formula": "C15H12O5",
        "id": "cpd00927",
        "inchikey": "QMXOFBXZEKTJIK-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(-)-Glycinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.19;1:19:9.71;1:20:9.10",
        "pkb": "1:4:-5.23;1:7:-4.09;1:12:-4.61;1:19:-5.72;1:20:-5.72",
        "smiles": "Oc1ccc2c(c1)OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7-Di-O-methylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5-Trihydroxy-3,7-dimethoxyflavone; 3',4',5-trihydroxy-3,7-dimethoxyflavone; 3,7-Di-O-methylquercetin; 3,7-di-O-methylquercetin; 3,7-dimethylquercetin",
            "AraCyc: 345-TRIHYDROXY-37-DIMETHOXYFLAVONE",
            "BrachyCyc: 345-TRIHYDROXY-37-DIMETHOXYFLAVONE",
            "KEGG: C01265",
            "MaizeCyc: 345-TRIHYDROXY-37-DIMETHOXYFLAVONE",
            "MetaCyc: 345-TRIHYDROXY-37-DIMETHOXYFLAVONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.48,
        "deltagerr": 2.67,
        "formula": "C17H14O7",
        "id": "cpd00928",
        "inchikey": "LUJAXSNNYBCFEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "3,7-Di-O-methylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.58;1:22:7.14;1:23:12.09",
        "pkb": "1:4:-6.69;1:8:-5.18;1:13:-9.88;1:18:-6.74;1:20:-4.57;1:22:-6.45;1:23:-6.32",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Deoxydihydrostreptomycin 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Deoxydihydrostreptomycin 6-phosphate",
            "KEGG: C01266"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -99.47,
        "deltagerr": 3.65,
        "formula": "C21H43N7O14P",
        "id": "cpd00929",
        "inchikey": "LJIOWVLIRDRGSB-MLIDHZNVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "3'-Deoxydihydrostreptomycin 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:1.15;1:42:6.17",
        "pkb": "1:32:-2.42;1:33:-3.73;1:34:10.98;1:36:11.58;1:38:8.10",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "imacp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Imidazol-4-yl)-2-oxopropyl phosphate; 3-(imidazol-4-yl)-2-oxopropyl phosphate; Imidazole-acetol phosphate; imidazole acetol-P; imidazole acetol-phosphate; imidazole-acetol- phosphate; imidazole-acetol-phosphate",
            "AraCyc: IMIDAZOLE-ACETOL-P",
            "BiGG: imacp",
            "BrachyCyc: IMIDAZOLE-ACETOL-P",
            "KEGG: C01267",
            "MetaCyc: IMIDAZOLE-ACETOL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -160.41,
        "deltagerr": 1.02,
        "formula": "C6H7N2O5P",
        "id": "cpd00930",
        "inchikey": "YCFFMSOLUMRAMD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "imidazole acetol-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.75;1:7:1.23;1:8:6.03;1:12:12.01",
        "pkb": "1:5:-8.41;1:14:6.65",
        "smiles": "O=C(COP(=O)([O-])[O-])Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5apru",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-6-(5'-phosphoribosylamino)uracil; 5-Amino-6-(5-phosphoribosylamino)uracil; 5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate; 5-Amino-6--5-phosphoribosylaminouracil; 5-amino-6-(5'-phosphoribosylamino)uracil; 5-amino-6-(5-phospho-D-ribosylamino)uracil; 5-amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate",
            "AraCyc: CPD-602",
            "BiGG: 5apru",
            "BrachyCyc: CPD-602",
            "KEGG: C01268",
            "MetaCyc: CPD-602"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -253.43,
        "deltagerr": 1.57,
        "formula": "C9H13N4O9P",
        "id": "cpd00931",
        "inchikey": "LZEXYCAGPMYXLX-UMMCILCDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "5-Amino-6--5-phosphoribosylaminouracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.23;1:4:6.25;1:11:14.13;1:13:13.15;1:17:12.43;1:21:8.48",
        "pkb": "1:9:-4.32;1:11:-3.66;1:13:-3.78;1:14:-8.50",
        "smiles": "Nc1c(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3psme",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-enolpyruvyl-shikimate 5-phosphate; 3-enolpyruvyl-shikimate-5-P; 3-enolpyruvyl-shikimate-5-phosphate; 5-O-(1-Carboxyvinyl)-3-phosphoshikimate; 5-O-(1-carboxyvinyl)-3-phosphoshikimate; 5-O--1-Carboxyvinyl-3-phosphoshikimate; 5-enolpyruvoyl-shikimate 3-phosphate; 5-enolpyruvyl-shikimate 3-phosphate; 5-enolpyruvyl-shikimate-3-phosphate; EPSP; O5-(1-Carboxyvinyl)-3-phosphoshikimate",
            "AraCyc: 3-ENOLPYRUVYL-SHIKIMATE-5P",
            "BiGG: 3psme",
            "BrachyCyc: 3-ENOLPYRUVYL-SHIKIMATE-5P",
            "KEGG: C01269",
            "MetaCyc: 3-ENOLPYRUVYL-SHIKIMATE-5P"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -349.21,
        "deltagerr": 1.43,
        "formula": "C10H9O10P",
        "id": "cpd00932",
        "inchikey": "QUTYKIXIUDQOLK-PRJMDXOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "5-O--1-Carboxyvinyl-3-phosphoshikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.31;1:4:6.50;1:10:13.15;1:16:4.00;1:20:3.21",
        "pkb": "1:10:-3.64;1:12:-5.09",
        "smiles": "C=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-2-methylpyridine-5-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-2-methylpyridine-5-carboxylate; 3-hydroxy-2-methylpyridine-5-carboxylate; 5-hydroxy-6-methylpyridine-3-carboxylate",
            "KEGG: C01270",
            "MetaCyc: CPD-1071"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.16,
        "deltagerr": 0.65,
        "formula": "C7H6NO3",
        "id": "cpd00933",
        "inchikey": "NYEFWJFPBFRRKU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3-Hydroxy-2-methylpyridine-5-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.89;1:10:9.18",
        "pkb": "1:6:6.12;1:10:-5.85",
        "smiles": "Cc1ncc(C(=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mi1345p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,3,4,5-tetrakisphosphate; 1D-myo-inositol (1,3,4,5)-tetrakisphosphate; D-myo-Inositol 1,3,4,5-tetrakisphosphate; D-myo-inositol (1,3,4,5)-tetrakisphosphate; Inositol 1,3,4,5-tetrakisphosphate; Ins(1,3,4,5)P4; inositol (1,3,4,5)-tetrakisphosphate",
            "AraCyc: CPD-506",
            "BiGG: mi1345p",
            "BrachyCyc: CPD-506",
            "KEGG: C01272",
            "MetaCyc: CPD-506"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd00934",
        "inchikey": "CIPFCGZLFXVXBG-CNWJWELYSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Inositol 1,3,4,5-tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.33;1:4:6.22;1:19:1.16;1:20:5.40;1:22:1.61;1:23:5.85;1:26:0.78;1:27:6.66",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dioxo-6-phenylhexa-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dioxo-6-phenylhexa-3-enoate; 2,6-dioxo-6-phenylhexa-3-enoate; 2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate",
            "KEGG: C01273",
            "MetaCyc: CPD-14298"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.3,
        "deltagerr": 0.94,
        "formula": "C12H9O4",
        "id": "cpd00935",
        "inchikey": "QPGAZPBFRAAJBD-XBXARRHUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "2,6-Dioxo-6-phenylhexa-3-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.64;1:15:3.25",
        "pkb": "1:6:-7.30;1:14:-6.12",
        "smiles": "O=C([O-])C(=O)/C=C/CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Formyl-H4MPT",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Formyl-5,6,7,8-tetrahydromethanopterin; 5-Formyl-H4MPT; 5-formyl-5,6,7,8-tetrahydromethanopterin; 5-formyl-H4MPT; 5-formyl-THMPT; 5-formyl-tetrahydromethanopterin; N5-formyl-5,6,7,8-tetrahydromethanopterin; formyl-H4MPT",
            "KEGG: C01274",
            "MaizeCyc: FORMYL-THMPT",
            "MetaCyc: FORMYL-THMPT",
            "RiceCyc: FORMYL-THMPT",
            "SorghumCyc: FORMYL-THMPT"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -573.02,
        "deltagerr": 3.32,
        "formula": "C31H42N6O17P",
        "id": "cpd00936",
        "inchikey": "RMPHWTMYCVTPKB-ZQPYBXQSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 801.0,
        "name": "5-Formyl-H4MPT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:7.79;1:29:13.14;1:38:12.22;1:40:13.98;1:44:1.77;1:50:3.19;1:53:3.88",
        "pkb": "1:16:4.47;1:29:-3.61;1:38:-3.95;1:40:-3.68",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C=O)[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2'-Carboxybenzalpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate; (3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate; (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate; 2'-carboxybenzalpyruvate; trans-2'-Carboxybenzalpyruvate",
            "KEGG: C01275",
            "MetaCyc: CPD-241"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -78.83,
        "deltagerr": 0.88,
        "formula": "C11H6O5",
        "id": "cpd00937",
        "inchikey": "APKXMKWCGDBYNV-AATRIKPKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "trans-2'-Carboxybenzalpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.80;1:15:2.52",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)/C=C/c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2c25dho",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-carboxy-2,5-dihydro-5-oxofuran-2-yl)-acetate; 2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate; 2-carboxy-2,5-dihydro-5-oxofuran-2-acetate; 2-carboxy-5-oxo-2,5-dihydrofuran-2-acetate; 4-Carboxymuconolactone; 4-carboxymuconolactone; 5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate; gamma-Carboxymuconolactone",
            "BiGG: 2c25dho; 4cml",
            "KEGG: C01278",
            "MetaCyc: CPD-7737",
            "iAF692: 2c25dho",
            "iAO358: cll_303"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -168.59,
        "deltagerr": 1.01,
        "formula": "C7H4O6",
        "id": "cpd00938",
        "inchikey": "DHCUIDTZCMREHG-ZETCQYMHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "4-Carboxymuconolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.01;1:11:4.99",
        "pkb": "1:13:-6.85",
        "smiles": "O=C([O-])C[C@]1(C(=O)[O-])C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4ahmmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-2-methyl-5-pyrimidinemethanol; 4-Amino-5-hydroxymethyl-2-methylpyrimidine; 4-amino-2-methyl-5-hydroxymethylpyrimidine; 4-amino-2-methyl-5-pyrimidinemethanol; 4-amino-5-hydroxymethyl-2-methylpyrimidine; 6-amino-5-hydroxymethyl-2-methylpyrimidine; HMP; Toxopyrimidine; hydroxymethylpyrimidine; pyramin; pyramine",
            "AraCyc: HMP",
            "BiGG: 4ahmmp",
            "BrachyCyc: HMP",
            "KEGG: C01279",
            "MetaCyc: HMP"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 108.81,
        "deltagerr": 1.23,
        "formula": "C6H10N3O",
        "id": "cpd00939",
        "inchikey": "VUTBELPREDJDDH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Toxopyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.41",
        "pkb": "1:5:-0.60;1:7:6.17;1:8:-3.06",
        "smiles": "Cc1nc(N)c(CO)c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrostreptomycin 3'alpha,6-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrostreptomycin 3'alpha,6-bisphosphate; dihydrostreptomycin 3'-alpha-6-bisphosphate",
            "KEGG: C01280",
            "MetaCyc: DIHYDROSTREPTOMYCIN-3-ALPHA-6-BISPHOSPH"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -346.21,
        "deltagerr": 3.73,
        "formula": "C21H42N7O18P2",
        "id": "cpd00940",
        "inchikey": "RGFIXIUZARQMRC-GVMZNAAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "Dihydrostreptomycin 3'alpha,6-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:1.00;1:42:6.03;1:46:1.69;1:47:6.70;1:48:12.15",
        "pkb": "1:34:10.90;1:36:11.45;1:38:8.12;1:48:-4.13",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2C(O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@@]2(CO)OP(=O)([O-])[O-])O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine",
            "KEGG: C01282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H51NO8PR",
        "id": "cpd00941",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 549.0,
        "name": "1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:10:-7.06;1:16:-5.25",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Amino-1-deoxy-scyllo-inositol 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-1-deoxy-scyllo-inositol 4-phosphate; 1-amino-1-deoxy-scyllo-inositol 4-phosphate; scyllo-Inosamine 4-phosphate; scyllo-inosamine-4-phosphate",
            "KEGG: C01283",
            "MetaCyc: CPD-180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.14,
        "deltagerr": 1.82,
        "formula": "C6H13NO8P",
        "id": "cpd00942",
        "inchikey": "AYESCHMRXGYEFV-CDRYSYESSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "1-Amino-1-deoxy-scyllo-inositol 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.17;1:4:6.20;1:10:12.64;1:12:13.28;1:14:14.22;1:15:14.85",
        "pkb": "1:10:-3.65;1:12:-3.65;1:14:-3.48;1:15:-3.48;1:16:8.59",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "inospp1",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,3,4,5,6-pentakisphosphate; 1D-myo-inositol (1,3,4,5,6)-pentakisphosphate; 1D-myo-inositol 1,3,4,5,6-pentakisphosphate; D-myo-Inositol 1,3,4,5,6-pentakisphosphate; D-myo-inositol (1,3,4,5,6)-pentakisphosphate; D-myo-inositol 1,3,4,5,6-pentakisphosphate; I(1,3,4,5,6)P5; Inositol 1,3,4,5,6-pentakisphosphate; Ins(1,3,4,5,6)P5; inositol (1,3,4,5,6)-pentakisphosphate; inositol 1,3,4,5,6-pentakisphosphate",
            "AraCyc: CPD-1107",
            "BiGG: mi13456p",
            "BrachyCyc: CPD-1107",
            "KEGG: C01284",
            "MetaCyc: CPD-1107"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1182.57,
        "deltagerr": 2.17,
        "formula": "C6H7O21P5",
        "id": "cpd00943",
        "inchikey": "CTPQAXVNYGZUAJ-KXXVROSKSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "Inositol 1,3,4,5,6-pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:1.01;1:16:5.27;1:18:1.46;1:20:5.71;1:22:0.19;1:24:6.08;1:26:0.64;1:28:6.53",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dichlorophenol-4-(p-benzoquinone imine)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichlorophenol-4-(1,4-naphthoquinone imine); 2,6-Dichlorophenol-4-(p-benzoquinone imine)",
            "KEGG: C01285"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.98,
        "deltagerr": 4.56,
        "formula": "C16H10Cl2NO2",
        "id": "cpd00944",
        "inchikey": "OQAQIZUKXROORY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "2,6-Dichlorophenol-4-(p-benzoquinone imine)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:16.03;1:21:5.40",
        "pkb": "1:5:1.60;1:12:-8.06;1:21:-8.39",
        "smiles": "O=C1CCC(=Nc2cc(Cl)c([O-])c(Cl)c2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dh3dgal6p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-6-phospho-D-galactonate; 2-Dehydro-3-deoxy-D-galactonate 6-phosphate; 2-dehydro-3-deoxy-D-galactonate 6-phosphate; 2-dehydro-3-deoxy-D-galactonate-6-phosphate; 2-keto-3-deoxy-D-galactonate 6-phosphate; 2-keto-3-deoxy-D-galactonate-6-phosphate",
            "BiGG: 2dh3dgal6p",
            "EcoCyc: DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE",
            "KEGG: C01286",
            "MetaCyc: DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE",
            "iAF1260: 2dh3dgal6p"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -346.17,
        "deltagerr": 0.76,
        "formula": "C6H8O9P",
        "id": "cpd00945",
        "inchikey": "OVPRPPOVAXRCED-NQXXGFSBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2-Dehydro-3-deoxy-D-galactonate 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.98;1:11:1.48;1:12:6.62;1:13:13.33;1:14:14.91",
        "pkb": "1:13:-3.51;1:14:-3.27;1:15:-9.71",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "unaga",
        "abstract_compound": null,
        "aliases": [
            "Name: C55-PP-GlcNAc; GlcNAc-PP-lipid; GlcNAc-pyrophosphorylundecaprenol; Lipid I; N-Acetyl-D-glucosaminyldiphospho-ditrans,octacis-undecaprenol; N-Acetyl-D-glucosaminyldiphosphoundecaprenol; N-Acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; N-[4,5-dihydroxy-2-[hydroxy-(hydroxy-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphinoyl)oxy-phosphinoyl]oxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide; N-acetyl-D-glucosaminyldiphospho-undecaprenol; N-acetyl-D-glucosaminyldiphosphoundecaprenol; N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; N-acetyl-alpha-D-glucosaminyldiphospho-ditrans,octacis-undecaprenol; N-acetyl-glucosaminyl-pyrophosphorylundecaprenol; Undecaprenyl diphospho N-acetyl-glucosamine; ditrans,polycis-undecaprenyl-N-acetyl-D-glucosaminyl diphosphate; lipid I; prenyl-P-P-GlcNAc; undecaprenyl diphospho N-acetyl-glucosamine; undecaprenyl-N-acetyl-D-glucosaminyl-pyrophosphate; undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate",
            "BiGG: unaga",
            "EcoCyc: ACETYL-D-GLUCOSAMINYLDIPHOSPHO-UNDECAPRE",
            "KEGG: C01289",
            "MetaCyc: ACETYL-D-GLUCOSAMINYLDIPHOSPHO-UNDECAPRE",
            "iAF1260: unaga"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 678.28,
        "deltagerr": 6.66,
        "formula": "C63H103NO12P2",
        "id": "cpd00946",
        "inchikey": "NEVJGTXBHJNFAZ-JXCMATCVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1127.0,
        "name": "Undecaprenyl diphospho N-acetyl-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:37:14.20;1:38:13.00;1:39:12.24;1:40:14.87",
        "pkb": "1:31:-4.54;1:37:-3.52;1:38:-3.63;1:40:-2.98;1:42:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LacCer",
        "abstract_compound": null,
        "aliases": [
            "Name: CDw17; D-Galactosyl-1,4-beta-D-glucosylceramide; Gal-beta1->4Glc-beta1->1'Cer; LacCer; Lactosyl-N-acylsphingosine; Lactosylceramide; N-lignoceroyl-1-sphingosyl lactoside; beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide; beta-D-Galactosyl-1,4-beta-D-glucosylceramide; beta-D-galactosyl-(1->4)-D-glucosylceramide; cytolipin-H; lactosyl ceramide; lactosyl-n-acylsphingosine",
            "AlgaGEM: S_Lactosylceramide_c; S_beta_45_D_45_Galactosyl_45_1_44_4_45_beta_45_D_45_glucosylceramide_c",
            "AraGEM: S_Lactosylceramide_c; S_beta_45_D_45_Galactosyl_45_1_44_4_45_beta_45_D_45_glucosylceramide_c",
            "ChlamyCyc: CYTOLIPIN_H",
            "KEGG: C01290; G00092",
            "Maize_C4GEM: S_Lactosylceramide_c; S_beta_45_D_45_Galactosyl_45_1_44_4_45_beta_45_D_45_glucosylceramide_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H56NO13R",
        "id": "cpd00947",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 651.0,
        "name": "LacCer",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.72;1:11:14.58;1:14:11.94;1:18:12.48;1:22:15.06;1:24:13.14;1:29:14.16",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.95;1:18:-3.95;1:22:-3.68;1:24:-3.65;1:29:-3.17;1:32:1.85",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isohexenyl-glutaconyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA; 3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA; 3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA; Isohexenyl-glutaconyl-CoA; isohexenyl-glutaconyl-CoA",
            "KEGG: C01291",
            "MetaCyc: CPD-76",
            "TS_Athaliana: met192_c",
            "iRS1563: M_C01291_c"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -812.27,
        "deltagerr": 3.72,
        "formula": "C32H45N7O19P3S",
        "id": "cpd00948",
        "inchikey": "BVEJAKPMABGOEE-XMLXCZKLSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 957.0,
        "name": "Isohexenyl-glutaconyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.25;1:34:0.92;1:35:5.95;1:49:0.83;1:61:4.38",
        "pkb": "1:41:-1.06;1:43:5.02;1:45:-7.46",
        "smiles": "CC(C)=CCC/C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate; 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate; 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate",
            "KEGG: C01292",
            "MetaCyc: CPD-345"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -159.43,
        "deltagerr": 7.08,
        "formula": "C24H37O5",
        "id": "cpd00949",
        "inchikey": "MIHNUBCEFJLAGN-DMMBONCOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:28:4.39",
        "pkb": "1:10:-0.51;1:19:-7.49;1:26:-1.42",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Amidino-scyllo-inosamine 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate; 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate; N-Amidino-scyllo-inosamine 4-phosphate; N-amidino-scyllo-inosamine 4-phosphate",
            "KEGG: C01294",
            "MetaCyc: CPD-7167"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -232.64,
        "deltagerr": 2.37,
        "formula": "C7H15N3O8P",
        "id": "cpd00950",
        "inchikey": "LQSANMIGNWXLNF-CDRYSYESSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "N-Amidino-scyllo-inosamine 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.38;1:8:12.72;1:11:14.49;1:12:1.15;1:13:6.18",
        "pkb": "1:6:-3.65;1:8:-3.65;1:11:-3.49;1:15:-2.39;1:18:11.04",
        "smiles": "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone; 2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone; 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone; D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone; myo-inosose-1",
            "KEGG: C01295",
            "MetaCyc: PENTAHYDROXYCYCLOHEXANONE",
            "PlantCyc: PENTAHYDROXYCYCLOHEXANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.73,
        "deltagerr": 1.79,
        "formula": "C7H12O6",
        "id": "cpd00951",
        "inchikey": "VKPFEZAOAAZDPP-QCNSFQOVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.32;1:8:11.89;1:11:14.74;1:13:12.53",
        "pkb": "1:4:-4.16;1:6:-3.66;1:8:-4.00;1:11:-3.69;1:12:-8.67;1:13:-3.99",
        "smiles": "CO[C@@H]1[C@@H](O)C(=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxypseudooxynicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-methylamino-propyl)-(6-hydroxy-pyridyl-(3))-ketone; 1-(6-Hydroxypyridin-3-yl)-4-(methylamino)butan-1-one; 1-(6-hydroxypyrid-3-yl)-4-(methylamino)butan-1-one; 1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one; 6-Hydroxypseudooxynicotine; 6-hydroxy-pseudo-oxynicotine; 6-hydroxypseudooxynicotine",
            "KEGG: C01297",
            "MetaCyc: CPD-107"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 111.8,
        "deltagerr": 1.24,
        "formula": "C10H15N2O2",
        "id": "cpd00952",
        "inchikey": "UMLOUOBDBGOHHR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "6-Hydroxypseudooxynicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.67;1:12:9.51",
        "pkb": "1:6:-9.28;1:8:2.05;1:12:-8.02;1:13:10.36",
        "smiles": "C[NH2+]CCCC(=O)c1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol; 1D-1-guanidino-3-amino-1,3-dideoxy-scyllo-inositol; 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol; Amidinostreptamine; D-1-guanidino-3-amino-1,3-dideoxy-scyllo-inositol; N-amidinostreptamine; amidinostreptamine",
            "KEGG: C01298",
            "MetaCyc: D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO",
            "iRS1597: C01298_c"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 30.08,
        "deltagerr": 2.43,
        "formula": "C7H18N4O4",
        "id": "cpd00953",
        "inchikey": "FXXWDCNDGPHMNA-FUHDGFEASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.11;1:8:13.63;1:12:12.81;1:15:14.26",
        "pkb": "1:4:-3.57;1:6:-3.31;1:8:-3.48;1:11:7.54;1:12:-3.62;1:14:11.31;1:15:-3.47",
        "smiles": "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6hmhpt",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine; 2-Amino-4-hydroxy-6-hydroxymethyl-7-8-dihydropteridine; 2-amino-4-hydroxy-6-hydroxymethyl dihydropteridin; 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(3H)-one; 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one; 6-(hydroxymethyl)-7,8-dihydropterin; 6-hydroxymethyl-7,8-dihydropterin; dihydropterin-CH2OH",
            "AraCyc: AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE",
            "BiGG: 2ahhmp; 6hmhpt",
            "BrachyCyc: AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE",
            "KEGG: C01300",
            "MetaCyc: AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.11,
        "deltagerr": 2.57,
        "formula": "C7H9N5O2",
        "id": "cpd00954",
        "inchikey": "CQQNNQTXUGLUEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "6-hydroxymethyl dihydropterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:10.51;1:9:12.21;1:11:17.34;1:13:18.31;1:14:14.55",
        "pkb": "1:3:-0.17;1:5:3.39;1:8:-5.40;1:9:-6.11;1:13:-7.29;1:14:-3.02",
        "smiles": "Nc1nc(O)c2c(n1)NCC(CO)=N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al; 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-al; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al",
            "BiGG: thcholst",
            "KEGG: C01301",
            "MetaCyc: 3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.24,
        "deltagerr": 7.12,
        "formula": "C27H46O4",
        "id": "cpd00955",
        "inchikey": "USFJGINJGUIFSY-IUFSEJPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:28:18.08",
        "pkb": "1:10:-0.73;1:19:-0.16;1:26:-1.47;1:31:-7.01",
        "smiles": "C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2cpr5p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate; 1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate; 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate; 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose-5-P; 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose-5-phosphate; 1-(2-carboxyphenylamino)-1-deoxyribulose 5-phosphate; 1-(o-carboxyphenylamino)-1'-deoxyribulose 5'-phosphate; 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-P; 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate; 1--2-Carboxyphenylamino-1-deoxy-D-ribulose5-phosphate",
            "AraCyc: CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P",
            "BiGG: 2cpr5p",
            "BrachyCyc: CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P",
            "KEGG: C01302",
            "MetaCyc: CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -255.18,
        "deltagerr": 0.86,
        "formula": "C12H13NO9P",
        "id": "cpd00956",
        "inchikey": "QKMBYNRMPRKVTO-MNOVXSKESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "1-(2-carboxyphenylamino)-1-deoxyribulose 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.04;1:7:17.56;1:10:4.60;1:16:12.28;1:18:14.16;1:21:1.48;1:22:6.51",
        "pkb": "1:3:0.27;1:16:-3.97;1:18:-3.58",
        "smiles": "O=C([O-])c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25drapp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate; 2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one; 2,5-Diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate; 2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine; 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate; 2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one; 2,5-diamino-6-(D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate; 2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate; 2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine; 2-5-Diamino-6-hydroxy-4--5-phosphoribosylamino-pyrimidine; DARP",
            "AraCyc: DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR",
            "BiGG: 25dhpp; 25drapp",
            "BrachyCyc: DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR",
            "KEGG: C01304",
            "MetaCyc: DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -338.54,
        "deltagerr": 2.1,
        "formula": "C9H14N5O8P",
        "id": "cpd00957",
        "inchikey": "OCLCLRXKNJCOJD-UMMCILCDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:1.31;1:4:6.24;1:11:14.04;1:13:12.57;1:14:19.15;1:21:7.84",
        "pkb": "1:11:-3.66;1:13:-3.78;1:17:0.46;1:23:-5.13",
        "smiles": "Nc1nc(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-galactose; 3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-galactosamine; 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine; 4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine; 4-deoxy-delta4,5-beta-D-GlcAp-(1->3)-beta-D-GalNAc; beta-D-4-deoxy-delta4,5-GlcAp-(1->3)-beta-D-GalNAc; chondroitin disaccharide (unsulfated)",
            "KEGG: C01310",
            "MetaCyc: CPD-36"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.35,
        "deltagerr": 1.04,
        "formula": "C14H20NO11",
        "id": "cpd00958",
        "inchikey": "DLGJWSVWTWEWBJ-ZTVLJYEESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.92;1:9:13.44;1:11:11.51;1:17:12.30;1:18:14.90;1:21:14.30;1:22:2.98",
        "pkb": "1:9:-3.64;1:11:-4.23;1:17:-3.95;1:18:-2.98;1:21:-3.45;1:26:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl- R",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl- R; 1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-R",
            "KEGG: C01311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34NO15R",
        "id": "cpd00959",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl- R",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.59;1:22:12.51;1:23:15.18;1:24:13.03;1:32:12.09;1:33:14.26;1:34:13.50;1:37:14.70",
        "pkb": "1:22:-3.95;1:23:-3.68;1:24:-3.65;1:32:-3.95;1:33:-3.68;1:34:-3.61;1:37:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGI2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13- dienoate; (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate; (5z,13e)-(15s)-6,9-alpha-epoxy-11-alpha,15-dihydroxyprosta-5,13-dienoate; Epoprostenol; PGI2; Prostacyclin; Prostaglandin I2; prostacyclin; prostaglandin I2",
            "BiGG: prostgi2",
            "KEGG: C01312",
            "MetaCyc: 5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.19,
        "deltagerr": 3.04,
        "formula": "C20H31O5",
        "id": "cpd00960",
        "inchikey": "KAQKFAOMNZTLHT-OZUDYXHBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "PGI2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.80;1:15:17.68;1:25:4.43",
        "pkb": "1:5:-4.77;1:10:-2.89;1:15:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\\CCCC(=O)[O-])C[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine; (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine",
            "KEGG: C01313"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.24,
        "deltagerr": 2.63,
        "formula": "C15H17N2O6S",
        "id": "cpd00961",
        "inchikey": "IFPDMYFQTNXKKD-YVNMAJEFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.14;1:13:10.02;1:17:13.70;1:23:3.59",
        "pkb": "1:7:-0.64;1:12:-2.78;1:16:-6.03;1:19:-5.15",
        "smiles": "O=C([O-])CNC(=O)[C@@H]1CC(c2ccc3c(c2)OCO3)C(CS)N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine; (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine",
            "KEGG: C01314"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.43,
        "deltagerr": 2.64,
        "formula": "C16H19N2O6S",
        "id": "cpd00962",
        "inchikey": "LNRYWMBIOOXPID-MLHUMARHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.12;1:13:10.02;1:17:13.22;1:24:3.62",
        "pkb": "1:7:-0.56;1:12:-2.78;1:18:-5.97;1:19:-5.27",
        "smiles": "C[C@H](NC(=O)[C@@H]1CC(c2ccc3c(c2)OCO3)C(CS)N1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester; (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester",
            "KEGG: C01315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.06,
        "deltagerr": 3.0,
        "formula": "C24H26N2O7S",
        "id": "cpd00963",
        "inchikey": "HGABMNDIYGDWKT-GPJFCIFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.10;1:18:11.98",
        "pkb": "1:7:-0.88;1:12:-2.78;1:16:-5.72;1:19:-6.20;1:20:-5.06;1:23:-6.80;1:27:-7.74",
        "smiles": "CC(=O)SCC1C(c2ccc3c(c2)OCO3)C[C@@H](C(=O)NCC(=O)OCc2ccccc2)N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester; (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester",
            "KEGG: C01316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.25,
        "deltagerr": 3.0,
        "formula": "C25H28N2O7S",
        "id": "cpd00964",
        "inchikey": "VTZRKUFAIWPNRI-QOLSWGAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.10;1:18:11.88",
        "pkb": "1:5:-0.78;1:10:-2.78;1:17:-5.65;1:19:-6.13;1:21:-6.78;1:22:-5.03;1:28:-7.76",
        "smiles": "CC(=O)SCC1C(c2ccc3c(c2)OCO3)C[C@@H](C(=O)N[C@@H](C)C(=O)OCc2ccccc2)N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hg",
        "abstract_compound": null,
        "aliases": [
            "Name: Elemental mercury; Hg; Hg0; Mercury; elemental mercury; mercury; metallic mercury; quicksilver",
            "KEGG: C01319",
            "MetaCyc: HG0"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Hg",
        "id": "cpd00965",
        "inchikey": "QSHDDOUJBYECFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Hg",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Hg]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HBr",
        "abstract_compound": null,
        "aliases": [
            "Name: Br-; Bromide; HBr; Hydrobromic acid; bromide; bromide ion; hydrogen bromide",
            "AraCyc: BR-",
            "CornCyc: BR-",
            "EcoCyc: BR-",
            "KEGG: C01324; C13645",
            "MetaCyc: BR-; CPD-12287"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Br",
        "id": "cpd00966",
        "inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "HBr",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-8.00",
        "pkb": "",
        "smiles": "[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NMP",
        "abstract_compound": null,
        "aliases": [
            "Name: NMP; Nucleoside monophosphate; Nucleoside phosphate",
            "KEGG: C01329"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd00970",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "NMP",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.23;1:4:6.26;1:11:14.21;1:13:12.78",
        "pkb": "1:9:-4.15;1:11:-3.63;1:13:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "na1",
        "abstract_compound": null,
        "aliases": [
            "Name: Na(2+); Na+; Sodium; Sodium cation; Sodium ion; Sodium(1+); sodium ion",
            "AraCyc: NA+",
            "BiGG: na1",
            "BrachyCyc: NA+",
            "KEGG: C01330",
            "MetaCyc: NA+"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Na",
        "id": "cpd00971",
        "inchikey": "FKNQFGJONOIPTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd16174",
        "mass": 23.0,
        "name": "Na+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xdp",
        "abstract_compound": null,
        "aliases": [
            "Name: XDP; Xanthosine 5'-pyrophosphate; xanthosine diphosphate",
            "BiGG: xdp",
            "EcoCyc: XDP",
            "KEGG: C01337",
            "MetaCyc: XDP",
            "iAF1260: xdp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -451.62,
        "deltagerr": 0.84,
        "formula": "C10H12N4O12P2",
        "id": "cpd00972",
        "inchikey": "YMOPVQQBWLGDOD-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "XDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.16;1:14:12.46;1:15:9.04;1:19:13.98;1:23:3.21;1:26:1.78;1:27:7.41",
        "pkb": "1:9:0.09;1:14:-3.85;1:19:-3.67",
        "smiles": "O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E-64",
        "abstract_compound": null,
        "aliases": [
            "Name: E-64; Proteinase inhibitor E 64",
            "KEGG: C01341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.36,
        "deltagerr": 1.71,
        "formula": "C15H27N5O5",
        "id": "cpd00973",
        "inchikey": "LTLYEAJONXGNFG-DCAQKATOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "E-64",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.12;1:6:3.27;1:8:12.43;1:15:15.37",
        "pkb": "1:20:-0.77;1:25:11.86",
        "smiles": "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RHg+",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylmercury; Alkylmercury ion; RHg+",
            "KEGG: C01343"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HgR",
        "id": "cpd00975",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "RHg+",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[Hg+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "didp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyinosine 5'-diphosphate; 2'-Deoxyinosine-5'-diphosphate; dIDP; deoxyinosine diphosphate",
            "AlgaGEM: S_dIDP_c",
            "BiGG: didp",
            "EcoCyc: CPD0-2231",
            "KEGG: C01344",
            "MetaCyc: CPD0-2231"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -361.89,
        "deltagerr": 0.77,
        "formula": "C10H12N4O10P2",
        "id": "cpd00976",
        "inchikey": "BKUSIKGSPSFQAC-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "dIDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.95;1:17:13.98;1:21:3.21;1:24:1.80;1:25:7.41",
        "pkb": "1:6:-5.32;1:7:-4.48;1:9:0.57;1:17:-3.24",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ditp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyinosine 5'-triphosphate; 2'-Deoxyinosine-5'-triphosphate; dITP; deoxyinosine triphosphate",
            "AlgaGEM: S_dITP_c",
            "BiGG: ditp",
            "EcoCyc: DITP",
            "KEGG: C01345",
            "MetaCyc: DITP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -570.09,
        "deltagerr": 0.91,
        "formula": "C10H12N4O13P3",
        "id": "cpd00977",
        "inchikey": "UFJPAQSLHAGEBL-RRKCRQDMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "dITP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.95;1:17:13.98;1:21:3.30;1:25:1.07;1:28:7.41;1:29:2.54",
        "pkb": "1:6:-4.97;1:9:0.42;1:17:-3.24",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dudp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyuridine 5'-diphosphate; 2'-deoxyuridine-5'-diphosphate; dUDP; deoxyuridine-diphosphate",
            "AraCyc: DUDP",
            "BiGG: dudp",
            "BrachyCyc: DUDP",
            "KEGG: C01346",
            "MetaCyc: DUDP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -439.88,
        "deltagerr": 1.13,
        "formula": "C9H12N2O11P2",
        "id": "cpd00978",
        "inchikey": "QHWZTVCCBMIIKE-SHYZEUOFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "dUDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.71;1:14:14.01;1:19:3.21;1:22:1.77;1:23:7.42",
        "pkb": "1:5:-4.27;1:14:-3.24;1:15:-5.40",
        "smiles": "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dXDP",
        "abstract_compound": null,
        "aliases": [
            "Name: dXDP",
            "KEGG: C01347"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -411.14,
        "deltagerr": 0.92,
        "formula": "C10H12N4O11P2",
        "id": "cpd00979",
        "inchikey": "ALCPNMZQIUFCEL-KVQBGUIXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "dXDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.16;1:12:9.04;1:18:13.98;1:22:3.21;1:25:1.78;1:26:7.41",
        "pkb": "1:7:0.11;1:10:-4.66;1:18:-3.24",
        "smiles": "O=c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O3)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dXTP",
        "abstract_compound": null,
        "aliases": [
            "Name: dXTP",
            "KEGG: C01348"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -619.33,
        "deltagerr": 1.04,
        "formula": "C10H12N4O14P3",
        "id": "cpd00980",
        "inchikey": "WRTKMPONLHLBBL-KVQBGUIXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.0,
        "name": "dXTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.16;1:12:9.04;1:18:13.98;1:22:3.30;1:26:0.96;1:29:2.53;1:30:7.41",
        "pkb": "1:7:0.05;1:18:-3.24",
        "smiles": "O=c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O3)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AA861",
        "abstract_compound": null,
        "aliases": [
            "Name: AA861; Docebenone",
            "KEGG: C01349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.31,
        "deltagerr": 9.49,
        "formula": "C21H26O3",
        "id": "cpd00981",
        "inchikey": "WDEABJKSGGRCQA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "AA861",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.55",
        "pkb": "1:11:-7.55;1:24:-3.43",
        "smiles": "CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fadh2",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-dihydro-FAD; FADH2; Flavin adenine dinucleotide reduced; Flavinadeninedinucleotidereduced; flavin adenine dinucleotide reduced",
            "AraCyc: FADH2",
            "BiGG: fadh2",
            "BrachyCyc: FADH2",
            "KEGG: C01352",
            "MetaCyc: FADH2"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -218.1,
        "deltagerr": 2.22,
        "formula": "C27H33N9O15P2",
        "id": "cpd00982",
        "inchikey": "YPZRHBJKEMOYQH-UYBVJOGSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "FADH2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.20;1:3:11.76;1:31:2.28;1:35:1.85;1:43:12.67",
        "pkb": "1:43:-3.85;1:44:4.93;1:46:-7.46;1:52:-1.05",
        "smiles": "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mucin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mucin"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O8",
        "id": "cpd00984",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Mucin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "nh4oh",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonium hydroxide; NH(4)OH; NH4OH; ammonium hydroxide",
            "BiGG: nh4oh",
            "KEGG: C01358",
            "MetaCyc: NH4OH",
            "RiceCyc: NH4OH",
            "SorghumCyc: NH4OH"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H6NO",
        "id": "cpd00985",
        "inchikey": "VHUUQVKOLVNVRT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "NH4OH",
        "notes": [
            "GC"
        ],
        "pka": "2:1:15.70",
        "pkb": "1:1:8.86;2:1:-1.80",
        "smiles": "O.[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pqqh2",
        "abstract_compound": null,
        "aliases": [
            "Name: PQQH2; Reduced pyrroloquinoline-quinone; pyrroloquinoline quinol; reduced pyrroloquinoline-quinone",
            "BiGG: pqqh2",
            "KEGG: C01359",
            "MetaCyc: CPD-104; CPD-15119",
            "RiceCyc: CPD-104",
            "SorghumCyc: CPD-104"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -214.54,
        "deltagerr": 2.65,
        "formula": "C14H5N2O8",
        "id": "cpd00986",
        "inchikey": "QZMUBZJJJKIXKV-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "PQQH2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.04;1:15:3.63;1:17:7.29;1:18:10.38;1:21:16.78;1:23:4.24",
        "pkb": "1:6:0.25;1:17:-6.35;1:18:-7.26",
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c2c(n1)c(O)c(O)c1cc(C(=O)[O-])[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "X-Trp",
        "abstract_compound": null,
        "aliases": [
            "Name: X-Trp",
            "KEGG: C01365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N2O2R",
        "id": "cpd00987",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "X-Trp",
        "notes": [
            "GC"
        ],
        "pka": "1:2:16.16;1:13:1.37",
        "pkb": "1:14:9.10",
        "smiles": "c12[nH]cc(c1cccc2)C[C@@H](C(=O)[O-])[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3amp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-AMP; 3'-Adenosine monophosphate; 3'-Adenylic acid; 3'-adenosine monophosphate; 3'-adenylic acid; AMP 3'-phosphate; Adenosine 3'-phosphate; Adenosine-3'-monophosphate; adenosine 3'-monophosphate; adenosine 3'-phosphate; adenosine-3'-monophosphate; adenosine-3'-monophosphoric acid",
            "BiGG: 3amp",
            "EcoCyc: CPD-3706",
            "KEGG: C01367",
            "MetaCyc: CPD-3706",
            "PlantCyc: CPD-3706"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.05,
        "deltagerr": 0.62,
        "formula": "C10H12N5O7P",
        "id": "cpd00988",
        "inchikey": "LNQVTSROQXJCDD-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "3'-AMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.60;1:10:0.87;1:11:5.94;1:22:18.54;1:23:14.60",
        "pkb": "1:5:-3.87;1:16:-1.06;1:18:-7.46;1:20:3.90;1:22:-6.38;1:23:-2.98",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ump",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-UMP; 3'-uridylic acid; Uridine 3'-monophosphate; Uridine 3'-phosphate; uridine 3'-monophosphate",
            "BiGG: 3ump",
            "EcoCyc: CPD-3724",
            "KEGG: C01368",
            "MetaCyc: CPD-3724",
            "iAF1260: 3ump"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -269.47,
        "deltagerr": 1.02,
        "formula": "C9H11N2O9P",
        "id": "cpd00989",
        "inchikey": "FOGRQMPFHUHIGU-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "3'-UMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.84;1:10:14.60;1:11:0.87;1:12:5.91;1:16:9.70",
        "pkb": "1:3:-4.29;1:5:-3.81;1:10:-2.98;1:21:-5.40",
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FK506",
        "abstract_compound": null,
        "aliases": [
            "Name: Advagraf; Ambap5429; BSPBio-001279; FK 506; FK-506; FK506; Fk-506; Fujimycin; LCP-Tacro; Prograf; Protopic; Protopy; Tacrolimus; tacrolimus",
            "EcoCyc: CPD-10016",
            "KEGG: C01375",
            "MetaCyc: CPD-10016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.02,
        "deltagerr": 3.58,
        "formula": "C44H69NO12",
        "id": "cpd00990",
        "inchikey": "QJJXYPPXXYFBGM-FWWCNTFXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 803.0,
        "name": "FK506",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.07;1:18:16.49;1:37:9.96;1:53:14.80",
        "pkb": "1:9:-3.89;1:10:-3.15;1:34:-4.46;1:37:-5.01;1:46:-3.01;1:53:-2.94",
        "smiles": "C=CCC1/C=C(\\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(C)=C/C3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fustin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydrofisetin; Fustin",
            "AlgaGEM: S_Fustin_c",
            "AraGEM: S_Fustin_c",
            "KEGG: C01378",
            "iRS1563: M_C01378_c",
            "iRS1597: C01378_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.65,
        "deltagerr": 2.27,
        "formula": "C15H12O6",
        "id": "cpd00991",
        "inchikey": "FNUPUYFWZXZMIE-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Fustin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.13;1:18:9.22;1:20:7.68;1:21:12.84",
        "pkb": "1:10:-4.96;1:17:-6.29;1:18:-6.30;1:19:-8.26;1:20:-6.69;1:21:-4.02",
        "smiles": "O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Ethanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Ethanediol; 1,2-ethanediol; 2-hydroxyethanol; Ethane-1,2-diol; Ethylene glycol; Glycol; ethanediol; ethylene glycol; glycol; monoethylene glycol",
            "EcoCyc: GLYCOL",
            "KEGG: C01380; C15588",
            "MetaCyc: GLYCOL",
            "RiceCyc: GLYCOL",
            "SorghumCyc: GLYCOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.63,
        "deltagerr": 0.26,
        "formula": "C2H6O2",
        "id": "cpd00992",
        "inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "1,2-Ethanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.83;1:4:16.40",
        "pkb": "1:3:-2.74;1:4:-2.74",
        "smiles": "OCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexose",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O6",
        "id": "cpd00993",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Hexose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "I2",
        "abstract_compound": null,
        "aliases": [
            "Name: Diiodine; I2; Iodine; iodine",
            "AraCyc: IODINE-MOLECULE",
            "BiGG: iodine",
            "CornCyc: IODINE-MOLECULE",
            "KEGG: C01382",
            "MetaCyc: IODINE-MOLECULE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "I2",
        "id": "cpd00994",
        "inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "I2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "II",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketose",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketose",
            "KEGG: C01383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.42,
        "deltagerr": 0.82,
        "formula": "C6H12O6",
        "id": "cpd00995",
        "inchikey": "DWJZKGYQNOQQEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Ketose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.07;1:8:14.06;1:10:12.80;1:11:15.88;1:12:15.26",
        "pkb": "1:4:-3.99;1:6:-8.64;1:8:-3.56;1:10:-3.87;1:11:-2.98;1:12:-3.01",
        "smiles": "O=C(C(O)CO)C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "male",
        "abstract_compound": null,
        "aliases": [
            "Name: Maleate; Maleic acid; cis-Butenedioic acid; cis-butenedioic acid; maleate; maleic acid",
            "AraCyc: MALEATE",
            "BiGG: male",
            "EcoCyc: MALEATE",
            "KEGG: C01384",
            "MetaCyc: MALEATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -122.8,
        "deltagerr": 0.71,
        "formula": "C4H2O4",
        "id": "cpd00996",
        "inchikey": "VZCYOOQTPOCHFL-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Maleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.85;1:7:5.72",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NH2Mec",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Amino-4-methylcoumarin; NH2Mec",
            "KEGG: C01386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.54,
        "deltagerr": 1.72,
        "formula": "C10H9NO2",
        "id": "cpd00997",
        "inchikey": "GLNDAGDHSLMOKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "NH2Mec",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-8.41;1:13:3.37",
        "smiles": "Cc1cc(=O)oc2cc(N)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-148",
        "abstract_compound": null,
        "aliases": [
            "Name: Octane; n-Octane; n-octane; octane",
            "BrachyCyc: CPD-148",
            "ChlamyCyc: CPD-148",
            "KEGG: C01387",
            "MetaCyc: CPD-148",
            "PoplarCyc: CPD-148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 180.14,
        "deltagerr": 0.67,
        "formula": "C8H18",
        "id": "cpd00998",
        "inchikey": "TVMXDCGIABBOFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Octane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol; Phytol; phytol; trans-phytol",
            "AraCyc: PHYTOL",
            "BiGG: phytol",
            "BrachyCyc: PHYTOL",
            "KEGG: C01389",
            "MetaCyc: PHYTOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 396.76,
        "deltagerr": 1.65,
        "formula": "C20H40O",
        "id": "cpd00999",
        "inchikey": "BOTWFXYSPFMFNR-PYDDKJGSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Phytol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:16.33",
        "pkb": "1:18:-2.22",
        "smiles": "C/C(=C\\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-2-buten-1-ol; Prenol; Prenyl alcohol; isopentenol; prenol",
            "BiGG: 3mbald",
            "KEGG: C01390",
            "MetaCyc: PRENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.79,
        "deltagerr": 0.52,
        "formula": "C5H10O",
        "id": "cpd01000",
        "inchikey": "ASUAYTHWZCLXAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Prenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.40",
        "pkb": "1:6:-2.19",
        "smiles": "CC(C)=CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AACOCF3",
        "abstract_compound": null,
        "aliases": [
            "Name: AACOCF3; Arachidonyltrifluoromethane",
            "KEGG: C01397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31F3O",
        "id": "cpd01002",
        "inchikey": "PLWROONZUDKYKG-DOFZRALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "AACOCF3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:17.61",
        "pkb": "1:22:-9.53",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminopropanoic acid; 2-Aminopropionic acid; Alanine",
            "AlgaGEM: S_Alanine_c",
            "AraGEM: S_Alanine_c",
            "JM_Creinhardtii: Ala; Ala_m",
            "KEGG: C01401",
            "Maize_C4GEM: S_Alanine_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.92,
        "deltagerr": 0.29,
        "formula": "C3H7NO2",
        "id": "cpd01003",
        "inchikey": "QNAYBMKLOCPYGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "Alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.47",
        "pkb": "1:6:9.48",
        "smiles": "CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anisole",
        "abstract_compound": null,
        "aliases": [
            "Name: Anisole; Methoxybenzene; Methyl phenyl ether; Phenol methyl ether; anisole; methoxybenzene; methyl phenyl ether; phenol methyl ether",
            "KEGG: C01403",
            "MetaCyc: CPD-395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.5,
        "deltagerr": 1.06,
        "formula": "C7H8O",
        "id": "cpd01004",
        "inchikey": "RDOXTESZEPMUJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Anisole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.82",
        "smiles": "COc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arg-OEt",
        "abstract_compound": null,
        "aliases": [
            "Name: Arg-OEt",
            "KEGG: C01404"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 135.51,
        "deltagerr": 1.45,
        "formula": "C8H20N4O2",
        "id": "cpd01005",
        "inchikey": "AKGWUHIOEVNNPC-LURJTMIESA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Arg-OEt",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-0.50;1:10:12.23;1:11:7.01;1:12:-7.50",
        "smiles": "CCOC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPDIM-6114",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetoxybenzenecarboxylic acid; 2-acetoxybenzenecarboxylic acid; Acetylsalicylate; Acetylsalicylic acid; Aspirin; acetylsalicylate; acetylsalicylic acid; aspirin",
            "KEGG: C01405",
            "MetaCyc: CPD-524",
            "iAbaylyiv4: CPDIM-6114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.02,
        "deltagerr": 0.8,
        "formula": "C9H7O4",
        "id": "cpd01006",
        "inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Aspirin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.41",
        "pkb": "1:13:-7.14",
        "smiles": "CC(=O)Oc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic alkane; Benzene; benzene; benzol; benzole",
            "EcoCyc: BENZENE",
            "KEGG: C01407",
            "MetaCyc: BENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.43,
        "deltagerr": 0.72,
        "formula": "C6H6",
        "id": "cpd01007",
        "inchikey": "UHOVQNZJYSORNB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "Benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-1,2-diphenylethanone; Benzoin; Benzoin tincture",
            "KEGG: C01408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.78,
        "deltagerr": 1.24,
        "formula": "C14H12O2",
        "id": "cpd01008",
        "inchikey": "ISAOCJYIOMOJEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Benzoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.62",
        "pkb": "1:6:-3.84;1:10:-8.06",
        "smiles": "O=C(c1ccccc1)C(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Boc-Asn",
        "abstract_compound": null,
        "aliases": [
            "Name: Boc-Asn; N-alpha-Boc-L-asparagine",
            "KEGG: C01410"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -199.99,
        "deltagerr": 1.14,
        "formula": "C9H15N2O5",
        "id": "cpd01009",
        "inchikey": "FYYSQDHBALBGHX-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Boc-Asn",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.76;1:5:3.78;1:12:15.97",
        "pkb": "1:13:-2.61",
        "smiles": "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Borneol",
        "abstract_compound": null,
        "aliases": [
            "Name: Borneol",
            "KEGG: C01411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.25,
        "deltagerr": 6.17,
        "formula": "C10H18O",
        "id": "cpd01010",
        "inchikey": "DTGKSKDOIYIVQL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Borneol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:19.60",
        "pkb": "1:10:-0.78",
        "smiles": "CC1(C)C2CCC1(C)C(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "btal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butanal; Butanal; Butyraldehyde; butan-1-al; butanal; butyraldehyde; n-butyraldehyde",
            "AraCyc: BUTANAL",
            "BiGG: btal",
            "CornCyc: BUTANAL",
            "KEGG: C01412",
            "MetaCyc: BUTANAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.79,
        "deltagerr": 0.58,
        "formula": "C4H8O",
        "id": "cpd01011",
        "inchikey": "ZTQSAGDEMFDKMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "Butanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.02",
        "pkb": "1:5:-6.94",
        "smiles": "CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cd2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cd++; Cd+2; Cd2+",
            "AraCyc: CD+2",
            "BiGG: cd2",
            "BrachyCyc: CD+2",
            "CornCyc: CD+2",
            "MetaCyc: CD+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cd",
        "id": "cpd01012",
        "inchikey": "WLZRMCYVCSSEQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Cd2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cd+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Casbene",
        "abstract_compound": null,
        "aliases": [
            "Name: Casbene; casbene",
            "BrachyCyc: CPD-684",
            "KEGG: C01414",
            "MetaCyc: CPD-684",
            "PlantCyc: CPD-684",
            "PoplarCyc: CPD-684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd01013",
        "inchikey": "ZJMVJDFTNPZVMB-QOCMWZQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Casbene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C\\CC/C(C)=C/C2C(CC/C(C)=C/CC1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cocaine; beta-Cocain; cocaine; l-Cocain",
            "BiGG: coke",
            "KEGG: C01416",
            "MetaCyc: CPD-9776",
            "PlantCyc: CPD-9776"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO4",
        "id": "cpd01014",
        "inchikey": "ZPUCINDJVBIVPJ-LJISPDSOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Cocaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-6.89;1:13:8.85;1:21:-7.65",
        "smiles": "COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cynt",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanate; Cyanic acid; cyanate; cyanic acid; hydrogen cyanate",
            "AraCyc: CPD-69",
            "BiGG: cynt",
            "BrachyCyc: CPD-69",
            "KEGG: C01417",
            "MetaCyc: CPD-69"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -23.3,
        "deltagerr": 5.01,
        "formula": "CNO",
        "id": "cpd01015",
        "inchikey": "XLJMAIOERFSOGZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 42.0,
        "name": "Cyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-1.29",
        "pkb": "1:3:-9.93",
        "smiles": "N#C[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycasin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycasin; cycasin",
            "KEGG: C01418",
            "MetaCyc: CYCASIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O7",
        "id": "cpd01016",
        "inchikey": "YHLRMABUJXBLCK-LBCXAKKBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Cycasin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:8:19.89;1:11:14.42;1:13:13.20;1:14:15.03;1:17:0.73",
        "pkb": "1:2:-4.15;1:4:-5.03;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98",
        "smiles": "C/[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cgly",
        "abstract_compound": null,
        "aliases": [
            "Name: Cys-Gly; L-Cysteinylglycine; L-cysteinyl-glycine; L-cysteinylglycine; cysteinylglycine",
            "AraCyc: CYS-GLY",
            "BiGG: cgly",
            "BrachyCyc: CYS-GLY",
            "KEGG: C01419",
            "MetaCyc: CYS-GLY"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.98,
        "deltagerr": 0.87,
        "formula": "C5H10N2O3S",
        "id": "cpd01017",
        "inchikey": "ZUKPVRWZDMRIEO-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Cys-Gly",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.98;1:5:15.52;1:8:3.60",
        "pkb": "1:9:8.08;1:10:-5.22",
        "smiles": "[NH3+][C@@H](CS)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_252",
        "abstract_compound": null,
        "aliases": [
            "Name: Cystine; Dicysteine; L-cystine; alpha-Diamino-beta-dithiolactic acid; cystine",
            "CornCyc: CYSTINE",
            "EcoCyc: CYSTINE",
            "KEGG: C01420",
            "MetaCyc: CYSTINE; cystine",
            "PlantCyc: CYSTINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.4,
        "deltagerr": 1.49,
        "formula": "C6H12N2O4S2",
        "id": "cpd01018",
        "inchikey": "LEVWYRKDKASIDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Cystine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.56;1:13:2.27",
        "pkb": "1:4:9.34;1:12:8.74",
        "smiles": "[NH3+]C(CSSCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daphnin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin; Daphnin; daphnin",
            "KEGG: C01421",
            "MetaCyc: DAPHNIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.63,
        "deltagerr": 2.39,
        "formula": "C15H16O9",
        "id": "cpd01019",
        "inchikey": "HOIXTKAYCMNVMY-PVOAASPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Daphnin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.56;1:19:12.21;1:22:14.42;1:23:13.20;1:24:15.03",
        "pkb": "1:8:-3.51;1:12:-5.41;1:13:-6.98;1:15:-4.31;1:19:-3.95;1:22:-3.68;1:23:-3.65;1:24:-2.98",
        "smiles": "O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ga",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5-Trihydroxybenzoate; 3,4,5-Trihydroxybenzoic acid; 3,4,5-trihydroxybenzoate; 3,4,5-trihydroxybenzoic acid; Gallate; Gallic acid; Pyrogallol-5-carboxylic acid; gallate; gallic acid; pyrogallol-5-carboxylate; pyrogallol-5-carboxylic acid",
            "AraCyc: CPD-183",
            "BiGG: ga",
            "EcoCyc: CPD-183",
            "KEGG: C01424",
            "MetaCyc: CPD-183"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.92,
        "deltagerr": 1.5,
        "formula": "C7H5O5",
        "id": "cpd01020",
        "inchikey": "LNTHITQWFMADLM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Gallate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.94;1:10:14.80;1:11:11.17;1:12:9.04",
        "pkb": "1:10:-6.05;1:11:-6.05;1:12:-6.71",
        "smiles": "O=C([O-])c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glu-Glu",
        "abstract_compound": null,
        "aliases": [
            "Name: Glu-Glu; Glutamyl-glutamic acid; L-alpha-Glutamyl-L-glutamic acid; L-glutamyl-L-glutamate; glu-glu",
            "KEGG: C01425",
            "MetaCyc: CPD-13219"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -135.65,
        "deltagerr": 0.74,
        "formula": "C10H14N2O7",
        "id": "cpd01021",
        "inchikey": "KOSRFJWDECSPRO-WDSKDSINSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Glu-Glu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.06;1:8:4.33;1:10:13.36;1:18:3.77",
        "pkb": "1:16:8.45;1:17:-4.05",
        "smiles": "[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lac-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxypropanoic acid; 2-Hydroxypropionic acid; Lactate; Lactic acid",
            "KEGG: C01432",
            "MetaCyc: Lactate",
            "TS_Athaliana: met940_c",
            "iAG612: cbs_394",
            "iIN800: lac-R"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.26,
        "deltagerr": 0.21,
        "formula": "C3H5O3",
        "id": "cpd01022",
        "inchikey": "JVTAAEKCZFNVCJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "Lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.59;1:5:3.78",
        "pkb": "1:4:-3.67",
        "smiles": "CC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loganin",
        "abstract_compound": null,
        "aliases": [
            "Name: Loganin; loganin",
            "AraCyc: LOGANIN",
            "CornCyc: LOGANIN",
            "KEGG: C01433",
            "MaizeCyc: LOGANIN",
            "MetaCyc: LOGANIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -319.17,
        "deltagerr": 3.13,
        "formula": "C17H26O10",
        "id": "cpd01023",
        "inchikey": "AMBQHHVBBHTQBF-UOUCRYGSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Loganin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.28;1:22:12.21;1:25:14.31;1:26:13.19;1:27:14.79",
        "pkb": "1:7:-4.75;1:8:-5.31;1:14:-2.83;1:17:-4.09;1:22:-3.95;1:25:-3.68;1:26:-3.65;1:27:-2.98",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "metha",
        "abstract_compound": null,
        "aliases": [
            "Name: CH4; Methane; methane",
            "BiGG: ch4",
            "BrachyCyc: CH4",
            "EcoCyc: CH4",
            "KEGG: C01438",
            "MetaCyc: CH4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.74,
        "deltagerr": 0.71,
        "formula": "CH4",
        "id": "cpd01024",
        "inchikey": "VNWKTOKETHGBQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 16.0,
        "name": "Methane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Neamine; Neomycin A; neamine; neomycin A",
            "KEGG: C01441",
            "MetaCyc: CPD-14137"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 72.47,
        "deltagerr": 2.25,
        "formula": "C12H30N4O6",
        "id": "cpd01025",
        "inchikey": "SYJXFKPQNSDJLI-HKEUSBCWSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Neamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.23;1:2:14.75;1:21:14.17;1:22:12.66",
        "pkb": "1:1:-3.62;1:2:-3.44;1:9:9.44;1:10:8.78;1:19:8.10;1:20:7.35;1:21:-3.51;1:22:-3.62",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ouabain",
        "abstract_compound": null,
        "aliases": [
            "Name: G-Strophanthin; Ouabain",
            "KEGG: C01443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -391.23,
        "deltagerr": 12.65,
        "formula": "C29H44O12",
        "id": "cpd01026",
        "inchikey": "LPMXVESGRSUGHW-HBYQJFLCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Ouabain",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.76;1:17:14.51;1:18:14.16;1:20:14.87;1:28:13.15;1:29:15.31;1:30:12.21;1:40:7.18",
        "pkb": "1:16:-3.19;1:17:-3.04;1:18:-3.17;1:20:-2.85;1:28:-3.61;1:29:-3.68;1:30:-3.95",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxam",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxalic monoamide; Oxamate; Oxamic acid; oxamate",
            "BiGG: oxam",
            "BrachyCyc: OXAMATE",
            "EcoCyc: OXAMATE",
            "KEGG: C01444",
            "MetaCyc: OXAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -105.88,
        "deltagerr": 0.52,
        "formula": "C2H2NO3",
        "id": "cpd01027",
        "inchikey": "SOWBFZRMHSNYGE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Oxamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.71;1:6:2.49",
        "pkb": "1:4:-6.21",
        "smiles": "NC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Questin",
        "abstract_compound": null,
        "aliases": [
            "Name: Questin; questin",
            "KEGG: C01448",
            "MetaCyc: QUESTIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.03,
        "deltagerr": 4.01,
        "formula": "C16H12O5",
        "id": "cpd01028",
        "inchikey": "UUNPIWCQMVNINR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Questin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.28;1:19:8.39",
        "pkb": "1:8:-8.37;1:10:-4.89;1:12:-7.50;1:17:-6.72;1:19:-5.65",
        "smiles": "COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Base Q",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-pyrrolo(2,3-d)pyrimidin-4-one, 2-amino-5-((((1S,4S,5R)-4,5-dihydroxy-2-cyclopenten-1-yl)amino)methyl)-1,7-dihydro-; 7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine; Base Q; Queuine; base Q; queuine",
            "BrachyCyc: QUEUINE",
            "ChlamyCyc: QUEUINE",
            "CornCyc: QUEUINE",
            "KEGG: C01449",
            "MetaCyc: QUEUINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -8.06,
        "deltagerr": 2.78,
        "formula": "C12H16N5O3",
        "id": "cpd01029",
        "inchikey": "WYROLENTHWJFLR-ACLDMZEESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Base Q",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.03;1:7:12.90;1:19:13.52;1:20:14.81",
        "pkb": "1:3:4.33;1:10:-4.95;1:13:6.93;1:19:-3.46;1:20:-3.33",
        "smiles": "Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxymethyl)-phenyl-beta-D-glucopyranoside; D(-)-salicin; D-(-)-Salicin; D-Salicin; Salicin; Salicoside; salicin; salicoside",
            "BiGG: salcn",
            "EcoCyc: CPD-1142",
            "KEGG: C01451",
            "MetaCyc: CPD-1142",
            "PlantCyc: CPD-1142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.45,
        "deltagerr": 1.05,
        "formula": "C13H18O7",
        "id": "cpd01030",
        "inchikey": "NGFMICBWJRZIBI-UJPOAAIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Salicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.20;1:13:13.18;1:17:14.24;1:18:14.71;1:20:15.19",
        "pkb": "1:2:-5.37;1:3:-4.30;1:8:-3.95;1:13:-3.68;1:17:-3.65;1:18:-2.98;1:20:-2.94",
        "smiles": "OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "srb-L",
        "abstract_compound": null,
        "aliases": [
            "Name: D-sorbose; DL-Sorbose; Sorbose; keto-D-sorbose; xylo-Hexulose",
            "BiGG: srb__L",
            "BrachyCyc: CPD-9570",
            "KEGG: C01452",
            "MetaCyc: CPD-9570",
            "iIN800: srb-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.22,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd01031",
        "inchikey": "BJHIKXHVCXFQLS-PYWDMBMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Sorbose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.79;1:8:13.94;1:9:13.26;1:10:14.72;1:11:12.16",
        "pkb": "1:1:-2.97;1:8:-3.33;1:9:-3.52;1:10:-3.68;1:11:-3.99;1:12:-8.53",
        "smiles": "O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tacrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cognex; Romotal; Tacrine; Tenakrin; Tetrahydroaminacrine; Tetrahydroaminoacridine; Tetrahydroaminocrin; Tetrahydroaminocrine; tacrine",
            "KEGG: C01453",
            "MetaCyc: CPD-10887"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 213.16,
        "deltagerr": 3.26,
        "formula": "C13H15N2",
        "id": "cpd01032",
        "inchikey": "YLJREFDVOIBQDA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Tacrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:8.95;1:10:-4.46",
        "smiles": "Nc1c2c([nH+]c3ccccc13)CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-tol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylbenzoic acid; 4-methylbenzoate; 4-toluenecarboxylate; Crithminic acid; Toluate; Toluenecarboxylic acid; p-Toluate; p-Toluic acid; p-toluate",
            "BiGG: p_tol",
            "KEGG: C01454",
            "MetaCyc: 4-TOLUENECARBOXYLATE",
            "iJN746: p-tol"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.49,
        "deltagerr": 0.65,
        "formula": "C8H7O2",
        "id": "cpd01033",
        "inchikey": "LPNBBFKOUUSUDB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "Toluate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.26",
        "pkb": "",
        "smiles": "Cc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tol",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylbenzene; Toluene; Toluol; antisal 1a; methacide; methylbenzene; methylbenzol; monomethyl benzene; phenyl methane; tolu-sol; toluene; toluol",
            "BiGG: tol",
            "KEGG: C01455",
            "MetaCyc: TOLUENE",
            "RiceCyc: TOLUENE",
            "iAbaylyiv4: TOLUENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.08,
        "deltagerr": 0.61,
        "formula": "C7H8",
        "id": "cpd01034",
        "inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "Toluol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tropate; Tropic acid; alpha-(Hydroxymethyl)phenylacetic acid; tropate",
            "KEGG: C01456",
            "MetaCyc: TROPATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 3.27,
        "deltagerr": 0.6,
        "formula": "C9H9O3",
        "id": "cpd01035",
        "inchikey": "JACRWUWPXAESPB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Tropate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.43;1:11:4.30",
        "pkb": "1:9:-2.73",
        "smiles": "O=C([O-])C(CO)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tylosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tylosin; tylosin; tylosin A",
            "KEGG: C01457",
            "MetaCyc: TYLOSIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H78NO17",
        "id": "cpd01036",
        "inchikey": "WBPYTXDJUQJLPQ-VMXQISHHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "Tylosin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.45;1:22:14.39;1:26:13.43;1:28:17.13;1:34:14.96;1:63:12.95",
        "pkb": "1:6:8.43;1:11:-3.78;1:22:-3.32;1:26:-3.64;1:34:-2.97;1:60:-4.16;1:63:-3.62",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tyr-OEt",
        "abstract_compound": null,
        "aliases": [
            "Name: Tyr-OEt",
            "KEGG: C01458"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 62.63,
        "deltagerr": 0.82,
        "formula": "C11H16NO3",
        "id": "cpd01037",
        "inchikey": "SBBWEQLNKVHYCX-JTQLQIEISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Tyr-OEt",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.51",
        "pkb": "1:12:6.99;1:13:-7.51;1:15:-5.96",
        "smiles": "CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitexin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8C-hexosyl apigenin; Apigenin 8-C-glucoside; Vitexin; apigenin 8-C-glucoside; vitexin",
            "KEGG: C01460",
            "MetaCyc: VITEXIN",
            "PlantCyc: VITEXIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.1,
        "deltagerr": 3.32,
        "formula": "C21H19O10",
        "id": "cpd01038",
        "inchikey": "SGEWCQFRYRRZDC-VPRICQMDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Vitexin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.09;1:9:13.47;1:10:14.48;1:11:12.58;1:29:8.00;1:30:6.17;1:31:8.82",
        "pkb": "1:6:-4.25;1:8:-2.98;1:9:-3.64;1:10:-3.65;1:11:-3.70;1:29:-6.38;1:30:-7.79;1:31:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xaa-His",
        "abstract_compound": null,
        "aliases": [
            "Name: Xaa-His",
            "KEGG: C01462"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N4O3R",
        "id": "cpd01039",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Xaa-His",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthan",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthan; Xanthene",
            "KEGG: C01464; G12852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.8,
        "deltagerr": 2.57,
        "formula": "C13H10O",
        "id": "cpd01040",
        "inchikey": "GJCOSYZMQJWQCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Xanthan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-3.69",
        "smiles": "c1ccc2c(c1)Cc1ccccc1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-Cresol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-3-methylbenzene; 3-Cresol; 3-Hydroxytoluene; 3-cresol; 3-hydroxytoluene; 3-methyl-1-hydroxybenzene; 3-methylphenol; hydroxy-3-methylbenzene; m-Cresol; m-cresol; m-cresylic acid; m-kresol; m-methylphenol; m-oxytoluene; m-toluol; meta-cresol; meta-cresylic acid",
            "KEGG: C01467",
            "MetaCyc: CPD-112",
            "RiceCyc: CPD-112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.84,
        "deltagerr": 0.66,
        "formula": "C7H8O",
        "id": "cpd01041",
        "inchikey": "RLSSMJSEOOYNOY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "m-Cresol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.13",
        "pkb": "1:7:-5.48",
        "smiles": "Cc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Cresol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Cresol; 4-Hydroxytoluene; 4-Methylphenol; 4-cresol; 4-hydroxytoluene; 4-methylphenol; p-Cresol; p-cresol; p-hydroxytoluene",
            "BiGG: 4crsol",
            "EcoCyc: CPD-108",
            "KEGG: C01468",
            "MetaCyc: CPD-108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.84,
        "deltagerr": 0.66,
        "formula": "C7H8O",
        "id": "cpd01042",
        "inchikey": "IWDCLRJOBJJRNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "p-Cresol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.36",
        "pkb": "1:8:-5.44",
        "smiles": "Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acacetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Methoxy-5,7-dihydroxyflavone; 4'-methoxy-5,7-dihydroxyflavone; 5,7-Dihydroxy-4'-methoxyflavone; 5,7-dihydroxy-4'-methoxyflavone; Acacetin; acacetin; linarigenin; linarisenin",
            "KEGG: C01470",
            "MetaCyc: CPD-1095",
            "PlantCyc: CPD-1095"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.69,
        "deltagerr": 2.52,
        "formula": "C16H11O5",
        "id": "cpd01043",
        "inchikey": "DANYIYRPLHHOCZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Acacetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.18;1:14:6.58",
        "pkb": "1:5:-5.50;1:8:-8.10;1:10:-6.37;1:14:-7.68;1:20:-4.72",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-propenal; Acrolein; Acrylaldehyde; Acrylic aldehyde; Propenal; acrolein; acrylaldehyde; prop-2-enal",
            "AraCyc: ACROLEIN",
            "CornCyc: ACROLEIN",
            "KEGG: C01471",
            "MaizeCyc: ACROLEIN",
            "MetaCyc: ACROLEIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.17,
        "deltagerr": 0.44,
        "formula": "C3H4O",
        "id": "cpd01044",
        "inchikey": "HGINCPLSRVDWNT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Propenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.31",
        "smiles": "C=CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alizarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxyanthraquinone; Alizarin; Dihydroxy-9,10-anthracenedione; Dihydroxyanthraquinone; alizarin",
            "KEGG: C01474",
            "MetaCyc: ALIZARIN",
            "PlantCyc: ALIZARIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.58,
        "deltagerr": 3.88,
        "formula": "C14H8O4",
        "id": "cpd01045",
        "inchikey": "RGCKGOZRHPZPFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Alizarin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.20;1:15:7.50",
        "pkb": "1:8:-8.24;1:10:-5.97;1:12:-7.40;1:15:-7.30",
        "smiles": "O=C1c2ccccc2C(=O)c2c1ccc(O)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-6-oxohexanoate; (S)-2-amino-6-oxohexanoate; (S)-2-aminoadipate 6-semialdehyde; 2-Aminoadipate 6-semialdehyde; 2-aminoadipate 6-semialdehyde; 2-aminoadipate semialdehyde; 2-aminoadipate-6-semialdehyde; Allysine; L-2-Aminoadipate 6-semialdehyde; L-2-aminoadipate 6-semialdehyde; L-Allysine; L-allysine; allysine; alpha-aminoadipate 6-semialdehyde; hexanedioic acid, 2-amino-, semialdhyde",
            "AraCyc: ALLYSINE",
            "BiGG: L2aadp6sa",
            "BrachyCyc: ALLYSINE",
            "KEGG: C04076",
            "MetaCyc: ALLYSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.37,
        "deltagerr": 0.38,
        "formula": "C6H11NO3",
        "id": "cpd01046",
        "inchikey": "GFXYTQPNNXGICT-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Allysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.25;1:8:17.83",
        "pkb": "1:4:9.49;1:10:-6.95",
        "smiles": "[NH3+][C@@H](CCCC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4,4',6'-tetrahydroxychalcone; 3-(4-hydroxyphemyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one; 4',5,7-Trihydroxyflavone; 4',5,7-trihydroxyflavone; 5,7,4'-Trihydroxyflavone; Apigenin; apigenin; chalconaringenin; isosalipurpol; tetrahydroxychalcone",
            "AraCyc: CPD-431",
            "BrachyCyc: CPD-431",
            "CornCyc: CPD-431",
            "KEGG: C01477",
            "MetaCyc: CPD-20012; CPD-431"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H9O5",
        "id": "cpd01047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Apigenin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arsna",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsenate; Arsenate ion; Arsenic acid; AsO43-; Orthoarsenic acid; arsenate; inorganic arsenate; orthoarsenate",
            "AraCyc: ARSENATE",
            "BiGG: aso4",
            "CornCyc: ARSENATE",
            "KEGG: C01478; C11215",
            "MetaCyc: ARSENATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HAsO4",
        "id": "cpd01048",
        "inchikey": "DJHGAFSJWGLOIV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "Arsenate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.54;1:3:3.15;1:4:6.32",
        "pkb": "",
        "smiles": "O=[As]([O-])([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atropine",
        "abstract_compound": null,
        "aliases": [
            "Name: Atropine; atropine; d1-hyoscyamine; dl-Hyoscyamine",
            "KEGG: C01479",
            "MetaCyc: ATROPINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO3",
        "id": "cpd01049",
        "inchikey": "RKUNBYITZUJHSG-SPUOUPEWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Atropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.15",
        "pkb": "1:5:9.39;1:12:-7.25;1:15:-2.74",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Casein K",
        "abstract_compound": null,
        "aliases": [
            "Name: Casein K",
            "KEGG: C01483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.83,
        "deltagerr": 0.87,
        "formula": "C5H10N2O2",
        "id": "cpd01051",
        "inchikey": "FJMAXCRRCJSCIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Casein K",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.44;1:5:13.20",
        "pkb": "1:4:-4.60;1:9:-2.00",
        "smiles": "CNC(=O)CNC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-phenyl-1-phenylprop-2-en-1-one; (E)-chalcone; 1,3-Diphenyl-2-Propen-1-one; 1,3-Diphenyl-2-propen-1-one; 1,3-diphenyl-2-propen-1-one; Benzylideneacetophenone; C15589; Chalcone; benzalacetophenone; benzylideneacetophenone; chalcone; chalkone; phenyl trans-styryl ketone; phenylstyryl ketone; trans-chalcone",
            "KEGG: C01484; C15589",
            "MetaCyc: CHALCONE-CMPD",
            "iRS1597: C15589_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.3,
        "deltagerr": 1.38,
        "formula": "C15H12O",
        "id": "cpd01052",
        "inchikey": "DQFBYFPFKXHELB-VAWYXSNFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.30",
        "smiles": "O=C(/C=C/c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorate; Chloric acid; chlorate; chloric acid",
            "EcoCyc: CHLORATE",
            "KEGG: C01485",
            "MetaCyc: CHLORATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.8,
        "deltagerr": 0.5,
        "formula": "ClO3",
        "id": "cpd01053",
        "inchikey": "TYJXBNGPLHOYOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 83.0,
        "name": "Chlorate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:4.62",
        "pkb": "",
        "smiles": "[O-][Cl+2]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorite",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorite; Chlorous acid; chlorite",
            "KEGG: C01486",
            "MetaCyc: CHLORITE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.1,
        "deltagerr": 0.5,
        "formula": "ClO2",
        "id": "cpd01054",
        "inchikey": "GXXLZZYHIIGRLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 67.0,
        "name": "Chlorite",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-4.57",
        "pkb": "",
        "smiles": "[O-][Cl+][O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-D",
        "abstract_compound": null,
        "aliases": [
            "Name: ALLOSE; D-Allopyranose; D-Allose; D-allose; aldehydo-D-allose; b-D-allose; beta-D-allose",
            "BiGG: all__D",
            "BrachyCyc: ALLOSE",
            "EcoCyc: ALLOSE",
            "KEGG: C01487",
            "MetaCyc: ALLOSE; CPD-15629; D-Allopyranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd01055",
        "inchikey": "WQZGKKKJIJFFOK-IVMDWMLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Allose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Apiose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Apiose; D-apiose; apiose",
            "BrachyCyc: APIOSE",
            "KEGG: C01488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.67,
        "deltagerr": 0.29,
        "formula": "C5H10O5",
        "id": "cpd01056",
        "inchikey": "AVGPOAXYRRIZMM-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "D-Apiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.26;1:7:14.84;1:8:11.91;1:10:15.60",
        "pkb": "1:1:-7.64;1:6:-4.00;1:7:-3.15;1:8:-4.03;1:10:-3.15",
        "smiles": "O=C[C@H](O)C(O)(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Iditol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Iditol",
            "BrachyCyc: CPD-357",
            "KEGG: C01489",
            "MetaCyc: CPD-357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.41,
        "deltagerr": 0.36,
        "formula": "C6H14O6",
        "id": "cpd01057",
        "inchikey": "FBPFZTCFMRRESA-ZXXMMSQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "D-Iditol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.11;1:8:15.57;1:9:14.19;1:10:12.59;1:11:14.94;1:12:13.38",
        "pkb": "1:1:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.52",
        "smiles": "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farnesol",
        "abstract_compound": null,
        "aliases": [
            "Name: Farnesol",
            "KEGG: C01493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd01058",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Farnesol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "frlt",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-4-hydroxy-trans-cinnamate; 3-methoxy-4-hydroxy-trans-cinnamate; 3-methoxy-4-hydroxycinnamic acid; 4-Hydroxy-3-methoxycinnamic acid; 4-hydroxy-3-methoxycinnamic acid; Ferulate; Ferulic acid; caffeic acid 3-methyl ether; ferulate; ferulic acid",
            "AraCyc: FERULIC-ACID",
            "BiGG: fer",
            "BrachyCyc: FERULIC-ACID",
            "KEGG: C01494",
            "MetaCyc: FERULIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -36.01,
        "deltagerr": 1.13,
        "formula": "C10H9O4",
        "id": "cpd01059",
        "inchikey": "KSEBMYQBYZTDHS-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Ferulate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.98;1:13:3.58",
        "pkb": "1:7:-4.89;1:9:-5.09",
        "smiles": "COc1cc(/C=C/C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxyflavone; Flavonol; flavon-3-ol; flavonol",
            "KEGG: C01495",
            "MetaCyc: CPD-3261",
            "iRS1597: C01495_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.86,
        "deltagerr": 2.25,
        "formula": "C15H10O3",
        "id": "cpd01060",
        "inchikey": "HVQAJTFOCKOKIN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Flavonol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.29",
        "pkb": "1:3:-5.43;1:9:-3.66;1:14:-8.74",
        "smiles": "O=c1c(O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranial",
        "abstract_compound": null,
        "aliases": [
            "Name: Geranial; citral; geranal; geranial; geranialdehyde; trans-Citral; trans-citral",
            "AraCyc: GERANIAL",
            "BrachyCyc: GERANIAL",
            "CornCyc: GERANIAL",
            "KEGG: C01499",
            "MetaCyc: GERANIAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 171.76,
        "deltagerr": 1.14,
        "formula": "C10H16O",
        "id": "cpd01061",
        "inchikey": "WTEVQBCEXWBHNA-JXMROGBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Geranial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.06",
        "smiles": "CC(C)=CCC/C(C)=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geraniol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-geraniol; Geraniol; geraniol; geranyl alcohol; lemonol; trans-3,7-dimethyl-2,6-octadien-1-ol; trans-geraniol",
            "AraCyc: GERANIOL",
            "BrachyCyc: GERANIOL",
            "CornCyc: GERANIOL",
            "KEGG: C01500",
            "MetaCyc: GERANIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 182.13,
        "deltagerr": 1.07,
        "formula": "C10H18O",
        "id": "cpd01062",
        "inchikey": "GLZPCOQZEFWAFX-JXMROGBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Geraniol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.33",
        "pkb": "1:8:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guaiacol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2-methoxybenzene; 2-hydroxyanisole; 2-methoxyphenol; C15572; Catechol monomethyl ether; Guaiacol; O-methoxyphenol; a hydroxlyated aryl lignin fragment; catechol monomethyl ether; guaiacol; o--methoxyphenol; o-Methoxyphenol",
            "EcoCyc: CPD-400",
            "KEGG: C01502; C15572",
            "MetaCyc: CPD-400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.25,
        "deltagerr": 1.12,
        "formula": "C7H8O2",
        "id": "cpd01063",
        "inchikey": "LHGVFZTZFXWLCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Guaiacol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.98",
        "pkb": "1:4:-4.89;1:6:-5.10",
        "smiles": "COc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Indanone; 1-indanone; 1H-Inden-1-one, 2,3-dihydro-; Hydrindone; Indanone; indan-1-one; indanone",
            "KEGG: C01504",
            "MetaCyc: 1-INDANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.96,
        "deltagerr": 2.12,
        "formula": "C9H8O",
        "id": "cpd01064",
        "inchikey": "QNXSIUBBGPHDDE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Indanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.50",
        "pkb": "1:8:-7.47",
        "smiles": "O=C1CCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kallidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kallidin; Lysyl-bradykinin; Lysylbradykinin",
            "KEGG: C01505"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 628.94,
        "deltagerr": 6.51,
        "formula": "C56H88N17O12",
        "id": "cpd01065",
        "inchikey": "FYSKZKQBTVLYEQ-FSLKYBNLSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1190.0,
        "name": "Kallidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:11.48;1:59:3.39",
        "pkb": "1:8:-1.20;1:10:11.95;1:66:-0.56;1:69:12.44;1:80:8.11;1:85:10.19",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Iditol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Iditol; L-iditol",
            "AraCyc: CPD-369",
            "BrachyCyc: CPD-369",
            "CornCyc: CPD-369",
            "KEGG: C01507",
            "MetaCyc: CPD-369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.11,
        "deltagerr": 0.54,
        "formula": "C6H14O6",
        "id": "cpd01066",
        "inchikey": "FBPFZTCFMRRESA-UNTFVMJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "L-Iditol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.11;1:8:15.57;1:9:14.19;1:10:12.59;1:11:14.94;1:12:13.38",
        "pkb": "1:1:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.52",
        "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lyx-L",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-15867; L-Lyxose",
            "BiGG: lyx__L",
            "KEGG: C01508",
            "MetaCyc: CPD-15867",
            "iAF1260: lyx-L",
            "iMA945: lyx-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd01067",
        "inchikey": "SRBFZHDQGSBBOR-AEQNFAKKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-Lyxose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "OC1OC[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Xylose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Xylofuranose; L-Xylose",
            "KEGG: C01510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.62,
        "deltagerr": 1.35,
        "formula": "C5H10O5",
        "id": "cpd01068",
        "inchikey": "HMFHBZSHGGEWLO-CZBDKTQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-Xylose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.31;1:7:14.15;1:8:12.90;1:10:14.86",
        "pkb": "1:4:-4.39;1:6:-4.39;1:7:-3.94;1:8:-3.68;1:10:-2.98",
        "smiles": "OC[C@@H]1OC(O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loganate",
        "abstract_compound": null,
        "aliases": [
            "Name: Loganate; Loganic acid; loganate; loganic acid",
            "AraCyc: LOGANATE",
            "CornCyc: LOGANATE",
            "KEGG: C01512",
            "MetaCyc: LOGANATE",
            "PlantCyc: LOGANATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -323.32,
        "deltagerr": 3.1,
        "formula": "C16H23O10",
        "id": "cpd01069",
        "inchikey": "JNNGEAWILNVFFD-CDJYTOATSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Loganate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.28;1:15:4.07;1:21:12.21;1:24:14.31;1:25:13.19;1:26:14.79",
        "pkb": "1:7:-5.04;1:14:-2.83;1:17:-4.16;1:21:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lupinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9- yl}propanoic acid; (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid; 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine; Lupinate; Lupinic acid; lupinate",
            "KEGG: C01513",
            "MetaCyc: CPD-669",
            "PlantCyc: CPD-669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.15,
        "deltagerr": 1.1,
        "formula": "C13H18N6O3",
        "id": "cpd01070",
        "inchikey": "LJJHXRRUVASJDX-WWQRDVDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Lupinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.62;1:16:15.15;1:21:1.68",
        "pkb": "1:4:-8.88;1:6:-0.79;1:9:3.92;1:10:-7.52;1:16:-2.73;1:20:8.89",
        "smiles": "C/C(=C\\CNc1ncnc2c1ncn2C[C@H]([NH3+])C(=O)[O-])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5,7-Tetrahydroxyflavone; 3',4',5,7-tetrahydroxyflavone; 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol; 5,7,3',4'-Tetrahydroxyflavone; 5,7,3',4'-tetrahydroxyflavone; Luteolin; luteolin",
            "AraCyc: 5734-TETRAHYDROXYFLAVONE",
            "BrachyCyc: 5734-TETRAHYDROXYFLAVONE",
            "CornCyc: 5734-TETRAHYDROXYFLAVONE",
            "KEGG: C01514",
            "MetaCyc: 5734-TETRAHYDROXYFLAVONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.82,
        "deltagerr": 2.64,
        "formula": "C15H9O6",
        "id": "cpd01071",
        "inchikey": "IQPNAANSBPBGFQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Luteolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.07;1:14:6.57;1:20:12.16;1:21:8.82",
        "pkb": "1:3:-5.38;1:10:-8.09;1:12:-6.37;1:14:-7.68;1:20:-6.32;1:21:-6.72",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Morphine; morphine",
            "AraCyc: MORPHINE",
            "CornCyc: MORPHINE",
            "KEGG: C01516",
            "MetaCyc: MORPHINE",
            "PlantCyc: MORPHINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO3",
        "id": "cpd01072",
        "inchikey": "BQJCRHHNABKAKU-WCDDQEBASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Morphine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.78;1:20:10.26",
        "pkb": "1:10:-5.44;1:16:9.12;1:18:-3.33;1:20:-5.08",
        "smiles": "C[N@@H+]1CC[C@]23c4c5ccc(O)c4OC2C(O)C=CC3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naproxen",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(6-methoxynaphthalen-2-yl)propanoate; (S)-6-Methoxy-alpha-methyl-2-naphthaleneacetate; (S)-naproxen; Aleve; Anaprox; Antalgin; Apranax; Naproxen; naproxen",
            "KEGG: C01517",
            "MetaCyc: CPD-15518"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 54.44,
        "deltagerr": 1.72,
        "formula": "C14H13O3",
        "id": "cpd01073",
        "inchikey": "CMWTZPSULFXXJA-VIFPVBQESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Naproxen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.19",
        "pkb": "1:12:-4.83",
        "smiles": "COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigerose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-alpha-D-Glucopyranosyl-D-glucose; 3-O-alpha-D-glucopyranosyl-D-glucopyranose; Nigerose; Sakebiose; alpha-1,3-glucose disaccharide; nigerose; sakebiose",
            "EcoCyc: 3-BETA-D-GLUCOSYLGLUCOSE",
            "KEGG: C01518; G00634",
            "MetaCyc: 3-BETA-D-GLUCOSYLGLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd01074",
        "inchikey": "QIGJYVCQYDKYDW-NSYYTRPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Nigerose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.77;1:9:13.20;1:14:11.25;1:17:12.17;1:18:14.73;1:21:14.30;1:22:13.65;1:23:15.20",
        "pkb": "1:7:-3.66;1:9:-3.95;1:14:-4.39;1:17:-3.95;1:18:-2.98;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregnane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Pregnane; Pregnane",
            "KEGG: C01523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.61,
        "deltagerr": 7.31,
        "formula": "C21H36",
        "id": "cpd01075",
        "inchikey": "JWMFYGXQPXQEEM-NUNROCCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Pregnane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ricinine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile; 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile; Ricinine; ricinine",
            "KEGG: C01526",
            "MetaCyc: RICININE",
            "PlantCyc: RICININE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.35,
        "deltagerr": 5.11,
        "formula": "C8H8N2O2",
        "id": "cpd01076",
        "inchikey": "PETSAYFQSGAEQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Ricinine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.61;1:8:-5.44",
        "smiles": "COc1ccn(C)c(=O)c1C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scopolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Scopolin; scopolin",
            "KEGG: C01527",
            "MetaCyc: SCOPOLIN",
            "PlantCyc: SCOPOLIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -249.98,
        "deltagerr": 2.46,
        "formula": "C16H18O9",
        "id": "cpd01077",
        "inchikey": "SGTCGCCQZOUMJJ-YMILTQATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Scopolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:23:13.20;1:24:14.42;1:25:12.20",
        "pkb": "1:11:-5.63;1:12:-4.89;1:14:-7.00;1:16:-4.21;1:22:-2.98;1:23:-3.65;1:24:-3.68;1:25:-3.95",
        "smiles": "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "seln",
        "abstract_compound": null,
        "aliases": [
            "Name: H2Se; Hydrogen selenide; Se-2; Selenide; [SeH2]; dihydridoselenium; dihydrogen selenide; hydrogen selenide; selane; selenide; selenide ion",
            "AraCyc: CPD-678; SE-2",
            "BiGG: seln",
            "BrachyCyc: CPD-678",
            "KEGG: C01528",
            "MetaCyc: CPD-678; SE-2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HSe",
        "id": "cpd01078",
        "inchikey": "SPVXKVOXSXTJOY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd28148",
        "mass": 81.0,
        "name": "Selenide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.49",
        "pkb": "",
        "smiles": "[SeH-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenium",
        "abstract_compound": null,
        "aliases": [
            "Name: Selenium; selenium",
            "KEGG: C01529",
            "PlantCyc: CPD-11270",
            "SoyCyc: CPD-11270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Se",
        "id": "cpd01079",
        "inchikey": "BUGBHKTXTAQXES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 79.0,
        "name": "Selenium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Se]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ocdca",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecanoic acid; Stearate; Stearic acid; ocdca; octadecanoate; octadecanoate (n-C18:0); octadecanoic acid; stearate; stearic acid",
            "AraCyc: STEARIC_ACID",
            "BiGG: ocdca",
            "BrachyCyc: STEARIC_ACID",
            "KEGG: C01530",
            "MetaCyc: STEARIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.47,
        "deltagerr": 1.45,
        "formula": "C18H35O2",
        "id": "cpd01080",
        "inchikey": "QIQXTHQIDYTFRH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "ocdca",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulindac",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulindac",
            "KEGG: C01531",
            "MetaCyc: CPD0-2556"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H16FO3S",
        "id": "cpd01081",
        "inchikey": "MLKXDPUZXIRXEP-MFOYZWKCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Sulindac",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.87;1:24:4.09",
        "pkb": "1:21:-8.13",
        "smiles": "CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\\c1ccc(S(C)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Syringin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eleutheroside B; Syringin; sinapyl alcohol-4-O-beta-D-glucopyranoside; syringin",
            "AraCyc: CPD-63",
            "BrachyCyc: CPD-63",
            "KEGG: C01533",
            "MaizeCyc: CPD-63",
            "MetaCyc: CPD-63"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.98,
        "deltagerr": 2.6,
        "formula": "C17H24O9",
        "id": "cpd01082",
        "inchikey": "QJVXKWHHAMZTBY-GCPOEHJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Syringin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:14.95;1:23:13.19;1:24:14.39;1:25:12.20;1:26:15.72",
        "pkb": "1:7:-4.76;1:8:-5.30;1:16:-4.19;1:22:-2.98;1:23:-3.65;1:24:-3.68;1:25:-3.95;1:26:-2.53",
        "smiles": "COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl carbamate; Urethane; ethyl carbamate; urethan; urethane",
            "KEGG: C01537",
            "MetaCyc: URETHAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.59,
        "deltagerr": 0.65,
        "formula": "C3H7NO2",
        "id": "cpd01084",
        "inchikey": "JOYRKODLDBILNP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "Urethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.47",
        "pkb": "",
        "smiles": "CCOC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Viomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Viomycin; celiomycin; florimycin; tuberactinomycin B; viocin; viomycin; vionactane",
            "KEGG: C01540",
            "MetaCyc: VIOMYCIN"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H46N13O10",
        "id": "cpd01085",
        "inchikey": "GXFAIFRPOKBQRV-IKZNKTFNSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 688.0,
        "name": "Viomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.83;1:11:11.33;1:16:8.89;1:21:13.67",
        "pkb": "1:30:10.42;1:32:9.97;1:46:-3.19;1:47:9.42",
        "smiles": "NC(=O)N/C=C1\\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H](C2C[C@H](O)NC(=[NH2+])N2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Warfarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Warfarin",
            "KEGG: C01541"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.26,
        "deltagerr": 2.35,
        "formula": "C19H15O4",
        "id": "cpd01086",
        "inchikey": "PJVWKTKQMONHTI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Warfarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:5.56;1:18:19.52",
        "pkb": "1:8:-6.93;1:10:-6.90;1:19:-7.53",
        "smiles": "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Cresol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxytoluene; 2-hydroxytoluene; 2-methylphenol; o-Cresol; o-Methylphenol; o-cresol; o-methylphenol",
            "KEGG: C01542",
            "MetaCyc: CPD-109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.84,
        "deltagerr": 0.66,
        "formula": "C7H8O",
        "id": "cpd01087",
        "inchikey": "QWVGKYWNOKOFNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "o-Cresol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.37",
        "pkb": "1:6:-5.46",
        "smiles": "Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-371",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Caprylaldehyde; 1-Octaldehyde; 1-Octanal; 1-Octylaldehyde; 1-caprylaldehyde; 1-octaldehyde; 1-octanal; 1-octylaldehyde; n-octanal; octanal",
            "AraCyc: CPD-371",
            "ChlamyCyc: CPD-371",
            "CornCyc: CPD-371",
            "KEGG: C01545",
            "MetaCyc: CPD-371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.85,
        "deltagerr": 0.7,
        "formula": "C8H16O",
        "id": "cpd01088",
        "inchikey": "NUJGJRNETVAIRJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "1-Octanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.93",
        "pkb": "1:9:-6.94",
        "smiles": "CCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Furoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Furancarboxylic acid; 2-Furoate; 2-Furoic acid; 2-furoate; L-THFA; L-tetrahydro-2-furoic acid; Pyromucic acid",
            "AraCyc: 2-FUROATE",
            "KEGG: C01546",
            "MetaCyc: 2-FUROATE",
            "PlantCyc: 2-FUROATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.12,
        "deltagerr": 1.38,
        "formula": "C5H3O3",
        "id": "cpd01089",
        "inchikey": "SMNDYUVBFMFKNZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "2-Furoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:3.12",
        "pkb": "1:5:-3.09",
        "smiles": "O=C([O-])c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyne",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylene; Ethyne; acetylene; ethine; ethyne",
            "KEGG: C01548",
            "MetaCyc: ACETYLENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.08,
        "deltagerr": 9.52,
        "formula": "C2H2",
        "id": "cpd01090",
        "inchikey": "HSFWRNGVRCDJHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 26.0,
        "name": "Ethyne",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C#C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agaritine",
        "abstract_compound": null,
        "aliases": [
            "Name: Agaritine; agaritine",
            "KEGG: C01550",
            "MetaCyc: AGARITINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.56,
        "deltagerr": 1.11,
        "formula": "C12H17N3O4",
        "id": "cpd01091",
        "inchikey": "SRSPQXBFDCGXIZ-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Agaritine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.18;1:9:2.01;1:19:15.17",
        "pkb": "1:2:-4.01;1:11:9.31;1:12:-3.99;1:19:-2.75",
        "smiles": "[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alltn",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Ureidohydantoin; ALLANTOIN; Allantoin; Glyoxyldiureide; allantoin",
            "BiGG: alltn",
            "ChlamyCyc: ALLANTOIN",
            "EcoCyc: ALLANTOIN",
            "KEGG: C01551",
            "MetaCyc: ALLANTOIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.33,
        "deltagerr": 1.53,
        "formula": "C4H6N4O3",
        "id": "cpd01092",
        "inchikey": "POJWUDADGALRAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Allantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.89;1:2:18.57;1:4:12.41;1:6:7.95;1:10:19.90",
        "pkb": "1:11:-3.38",
        "smiles": "NC(=O)NC1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amastatin",
            "KEGG: C01552"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 78.38,
        "deltagerr": 1.75,
        "formula": "C21H37N4O8",
        "id": "cpd01093",
        "inchikey": "QFAADIRHLBXJJS-ZAZJUGBXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "Amastatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.99;1:8:5.07;1:10:3.24;1:16:11.99;1:21:12.58;1:29:13.37",
        "pkb": "1:29:-3.85;1:30:8.77",
        "smiles": "CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mAMSA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide; Amsacrine; mAMSA",
            "KEGG: C01553"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20N3O3S",
        "id": "cpd01094",
        "inchikey": "XCPGHVQEEXUHNC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "mAMSA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.28;1:24:10.82",
        "pkb": "1:7:8.44;1:15:-3.20;1:22:-4.96",
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstane; Androstane",
            "KEGG: C01554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.98,
        "deltagerr": 7.39,
        "formula": "C19H32",
        "id": "cpd01095",
        "inchikey": "QZLYKIGBANMMBK-UGCZWRCOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Androstane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Apramycin; apramycin",
            "KEGG: C01555",
            "MetaCyc: CPD-14157"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -342.12,
        "deltagerr": 4.81,
        "formula": "C21H46N5O11",
        "id": "cpd01096",
        "inchikey": "XZNUGFQTQHRASN-XQENGBIVSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "Apramycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.01;1:25:13.59;1:33:12.29",
        "pkb": "1:8:9.53;1:9:-3.62;1:10:8.12;1:18:9.01;1:24:7.36;1:25:-3.52;1:33:-3.94;1:34:8.57",
        "smiles": "C[NH2+][C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]2O)O[C@H]2C[C@@H]([NH3+])[C@@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bergapten",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methoxyfuranocoumarin; 5-Methoxypsoralen; 5-methoxyfuranocoumarin; 5-methoxypsoralen; Bergapten; O-Methylbergaptol; O-methylbergaptol; bergapten",
            "AraCyc: 5-METHOXYFURANOCOUMARIN",
            "BrachyCyc: 5-METHOXYFURANOCOUMARIN",
            "CornCyc: 5-METHOXYFURANOCOUMARIN",
            "KEGG: C01557",
            "MetaCyc: 5-METHOXYFURANOCOUMARIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.97,
        "deltagerr": 3.06,
        "formula": "C12H8O4",
        "id": "cpd01097",
        "inchikey": "BGEBZHIAGXMEMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Bergapten",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-4.97;1:14:-2.83;1:16:-7.03",
        "smiles": "COc1c2ccoc2cc2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bilea",
        "abstract_compound": null,
        "aliases": [
            "Name: Bile acid; Bile salt",
            "BiGG: bilea",
            "KEGG: C01558",
            "iYO844: bilea"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd01098",
        "inchikey": "BHQCQFFYRZLCQQ-UMZBRFQRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Bile acid",
        "notes": [
            "GC"
        ],
        "pka": "1:26:18.30;1:28:4.48",
        "pkb": "1:10:-0.73;1:19:-0.16;1:26:-1.47",
        "smiles": "CC(CCC(=O)[O-])C1CCC2C3C(C[C@H](O)C12C)C1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcidiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol; 25-Hydroxyvitamin D3; 25-hydroxyvitamin D3; Calcidiol; Calcifediol; Calcifediol anhydrous; calcidiol; calcifediol; calcifediol anhydrous; calderol (tn)",
            "BiGG: 25hvitd3",
            "JP_Creinhardtii_MSB: M_25hvitd3_c",
            "KEGG: C01561",
            "MetaCyc: CALCIDIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.42,
        "deltagerr": 7.52,
        "formula": "C27H44O2",
        "id": "cpd01099",
        "inchikey": "JWUBBDSIWDLEOM-WIFPIRAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Calcidiol",
        "notes": [
            "GC"
        ],
        "pka": "1:25:18.38;1:29:18.53",
        "pkb": "1:25:-1.59;1:29:-0.98",
        "smiles": "C=C1CC[C@H](O)C/C1=C\\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calycosin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',7-dihydroxy-4'-methoxyisoflavone; 3'-hydroxyformononetin; Calycosin; calycosin",
            "KEGG: C01562",
            "MetaCyc: CPD-9539",
            "PlantCyc: CPD-9539",
            "SoyCyc: CPD-9539"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.69,
        "deltagerr": 2.52,
        "formula": "C16H11O5",
        "id": "cpd01100",
        "inchikey": "ZZAJQOPSWWVMBI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Calycosin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:6.48;1:21:9.21",
        "pkb": "1:8:-8.20;1:9:-5.49;1:17:-4.76;1:20:-7.99;1:21:-5.52",
        "smiles": "COc1ccc(-c2coc3cc([O-])ccc3c2=O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoformic acid; Carbamate; Carbamic acid; aminoformic acid; carbamate; carbamic acid",
            "AraCyc: CARBAMATE",
            "BiGG: cbm",
            "BrachyCyc: CARBAMATE",
            "KEGG: C01563",
            "MetaCyc: CARBAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.91,
        "deltagerr": 0.48,
        "formula": "CH2NO2",
        "id": "cpd01101",
        "inchikey": "KXDHJXZQYSOELW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Carbamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.92",
        "pkb": "",
        "smiles": "NC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cetraxate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cetraxate; cetraxate",
            "KEGG: C01564",
            "MetaCyc: CETRAXATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.93,
        "deltagerr": 1.86,
        "formula": "C17H23NO4",
        "id": "cpd01102",
        "inchikey": "FHRSHSOEWXUORL-HDJSIYSDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Cetraxate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.50",
        "pkb": "1:8:10.22;1:11:-7.22",
        "smiles": "[NH3+]C[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)[O-])cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbodiimide; Cyanamide; cyanamide",
            "KEGG: C01566",
            "MetaCyc: CPD-657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.54,
        "deltagerr": 4.93,
        "formula": "CH2N2",
        "id": "cpd01103",
        "inchikey": "XZMCDFZZKTWFGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 42.0,
        "name": "Cyanamide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.87",
        "pkb": "",
        "smiles": "N#CN",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytomycin",
            "KEGG: C01567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.84,
        "deltagerr": 2.91,
        "formula": "C17H23N7O5",
        "id": "cpd01104",
        "inchikey": "NXYZPLILSHUEBR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "Cytomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:3.12;1:18:13.40",
        "pkb": "1:6:4.24;1:22:-1.44;1:23:11.51;1:25:-2.24",
        "smiles": "CN1CCC(CC(=O)NC2C=CC(n3ccc(N)nc3=O)OC2C(=O)[O-])[NH+]=C1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Apiitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol; 2-(hydroxymethyl)erythritol; 3-(Hydroxymethyl)erythritol; D-Apiitol; D-apiitol",
            "KEGG: C01569",
            "MetaCyc: CPD-20947; CPD-362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.3,
        "deltagerr": 0.37,
        "formula": "C5H12O5",
        "id": "cpd01105",
        "inchikey": "SDXWEZQDLHNYFR-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "D-Apiitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.97;1:6:14.80;1:7:13.81;1:8:12.21;1:10:15.39",
        "pkb": "1:1:-2.98;1:6:-3.14;1:7:-3.63;1:8:-3.99;1:10:-3.14",
        "smiles": "OC[C@H](O)C(O)(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2-Amino-4-methylvaleric acid; D-Leucine; D-leucine",
            "EcoCyc: CPD-12150",
            "KEGG: C01570",
            "MetaCyc: CPD-12150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.25,
        "deltagerr": 0.9,
        "formula": "C6H13NO2",
        "id": "cpd01106",
        "inchikey": "ROHFNLRQFUQHCH-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "D-Leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.79",
        "pkb": "1:4:9.52",
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dca",
        "abstract_compound": null,
        "aliases": [
            "Name: Decanoate; Decanoate (n-C10:0); Decanoic acid; Decylic acid; caprate; caprinate; caprinic acid; decanoate; decanoic acid; n-Capric acid; n-capric acid; n-decanoate",
            "AraCyc: CPD-3617",
            "BiGG: dca",
            "BrachyCyc: CPD-3617",
            "KEGG: C01571",
            "MetaCyc: CPD-3617"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 113.2,
        "deltagerr": 0.73,
        "formula": "C10H19O2",
        "id": "cpd01107",
        "inchikey": "GHVNFZFCNZKVNT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Decanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digallate",
        "abstract_compound": null,
        "aliases": [
            "Name: Digallate; Digallic acid; digallate; digallic acid",
            "KEGG: C01572",
            "MetaCyc: CPD-1118"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -248.52,
        "deltagerr": 2.6,
        "formula": "C14H9O9",
        "id": "cpd01108",
        "inchikey": "COVFEVWNJUOYRL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Digallate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.25;1:17:9.21;1:18:13.91;1:19:11.29;1:20:8.03;1:23:3.91",
        "pkb": "1:10:-7.04;1:16:-5.55;1:17:-6.71;1:18:-5.55;1:19:-4.77;1:20:-6.41",
        "smiles": "O=C([O-])c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ephedrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Ephedrine; (-)-ephedrine; -(1R,2S)-(-)-ephedrine; Ephedrine; L-Ephedrine",
            "KEGG: C01575",
            "MetaCyc: --EPHEDRINE",
            "PlantCyc: --EPHEDRINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 153.58,
        "deltagerr": 1.25,
        "formula": "C10H16NO",
        "id": "cpd01109",
        "inchikey": "KWGRBVOPPLSCSI-WPRPVWTQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Ephedrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.89",
        "pkb": "1:9:9.52;1:11:-3.28",
        "smiles": "C[NH2+][C@@H](C)[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "VP-16",
        "abstract_compound": null,
        "aliases": [
            "Name: Etoposide; VP-16",
            "KEGG: C01576"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -335.47,
        "deltagerr": 6.51,
        "formula": "C29H32O13",
        "id": "cpd01110",
        "inchikey": "VJJPUSNTGOMMGY-MRVIYFEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "VP-16",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:9.33;1:40:13.89;1:42:12.28",
        "pkb": "1:24:-4.99;1:28:-5.42;1:29:-4.22;1:35:-4.62;1:36:-5.44;1:38:-3.74;1:40:-3.69;1:42:-3.95",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDPhexose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDPhexose",
            "KEGG: C01581"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -673.08,
        "deltagerr": 3.7,
        "formula": "C16H23N5O16P2",
        "id": "cpd01111",
        "inchikey": "MVMSCBBUIHUTGJ-LADCAONASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "GDPhexose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.58;1:15:10.15;1:19:13.98;1:23:3.18;1:27:1.73;1:34:12.02;1:37:14.81;1:38:13.22",
        "pkb": "1:14:-3.85;1:19:-3.67;1:34:-3.96;1:37:-3.68;1:38:-3.65",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(CO)C(O)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_337",
        "abstract_compound": null,
        "aliases": [
            "Name: Galactose",
            "AlgaGEM: S_Galactose_c",
            "AraGEM: S_Galactose_c",
            "DF_Athaliana: GALACTOSE",
            "KEGG: C01582",
            "Maize_C4GEM: S_Galactose_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.77,
        "deltagerr": 0.29,
        "formula": "C6H12O6",
        "id": "cpd01112",
        "inchikey": "GZCGUPFRVQAUEE-KCDKBNATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.85;1:8:14.04;1:9:14.98;1:10:12.26;1:11:13.07",
        "pkb": "1:1:-2.97;1:8:-3.52;1:9:-3.64;1:10:-3.68;1:11:-3.89;1:12:-7.63",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hxa",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexanoate; Hexanoate (n-C6:0); Hexanoic acid; Hexylic acid; a hexonic acid; caproate; hexanoate; hexanoic acid; n-Caproic acid",
            "BiGG: hxa",
            "EcoCyc: HEXANOATE",
            "KEGG: C01585",
            "MetaCyc: HEXANOATE",
            "iAF1260: hxa"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 28.57,
        "deltagerr": 0.39,
        "formula": "C6H11O2",
        "id": "cpd01113",
        "inchikey": "FUZZWVXGSFPDMH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "Hexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:5.09",
        "pkb": "",
        "smiles": "CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bgly",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoylaminoacetic acid; Hippurate; Hippuric acid; N-Benzoylglycine; N-benzoylglycine; benzoylaminoacetic acid; hippurate; hippuric acid",
            "BiGG: bgly",
            "KEGG: C01586",
            "MetaCyc: CPD-425",
            "iRS1563: M_C01586_c",
            "iSB619: bgly"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.27,
        "deltagerr": 0.71,
        "formula": "C9H8NO3",
        "id": "cpd01114",
        "inchikey": "QIAFMBKCNZACKA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Hippurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.09;1:11:3.59",
        "pkb": "1:12:-1.31",
        "smiles": "O=C([O-])CNC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ibuprofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Ibuprofen",
            "KEGG: C01588"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 124.34,
        "deltagerr": 0.9,
        "formula": "C13H17O2",
        "id": "cpd01115",
        "inchikey": "HEFNNWSXXWATRW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Ibuprofen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.85",
        "pkb": "",
        "smiles": "CC(C)Cc1ccc(C(C)C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Diazole; 1,3-diaza-2,4-cyclopentadiene; 1,3-diazole; 1H-imidazole; Glyoxaline; Imidazole; N,N'-1,2-ethenediylmethanimidamide; N,N'-vinyleneformamidine; glyoxaline; imidazole; pyrro[b]monazole",
            "CornCyc: IMIDAZOLE-RING",
            "EcoCyc: IMIDAZOLE-RING",
            "KEGG: C01589",
            "MetaCyc: IMIDAZOLE-RING",
            "PlantCyc: IMIDAZOLE-RING"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 88.4,
        "deltagerr": 1.08,
        "formula": "C3H5N2",
        "id": "cpd01116",
        "inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 68.0,
        "name": "Imidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40",
        "pkb": "1:3:6.97",
        "smiles": "c1c[nH+]c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kievitone",
        "abstract_compound": null,
        "aliases": [
            "Name: Kievitone; kievitone",
            "KEGG: C01590",
            "MetaCyc: KIEVITONE-CPD",
            "PlantCyc: KIEVITONE-CPD",
            "RiceCyc: KIEVITONE-CPD",
            "SorghumCyc: KIEVITONE-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.96,
        "deltagerr": 3.3,
        "formula": "C20H20O6",
        "id": "cpd01117",
        "inchikey": "MERHMOCEIBOOMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Kievitone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.19;1:10:8.94;1:15:7.66;1:21:9.57;1:26:10.61",
        "pkb": "1:6:-4.93;1:8:-8.02;1:10:-5.07;1:15:-6.43;1:21:-5.73;1:26:-5.67",
        "smiles": "CC(C)=CCc1c(O)cc(O)c2c1OCC(c1ccc(O)cc1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leupeptin",
        "abstract_compound": null,
        "aliases": [
            "Name: Leupeptin; leupeptin",
            "KEGG: C01591",
            "MetaCyc: LEUPEPTIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -106.11,
        "deltagerr": 2.96,
        "formula": "C20H39N6O4",
        "id": "cpd01118",
        "inchikey": "GDBQQVLCIARPGH-BSOSBYQFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Leupeptin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.10;1:16:12.49;1:22:13.84",
        "pkb": "1:9:-0.74;1:12:11.90;1:15:-3.22;1:25:-1.79",
        "smiles": "CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Licodione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3-propanedione; Licodione; licodione",
            "KEGG: C01592",
            "MetaCyc: LICODIONE",
            "PlantCyc: LICODIONE",
            "PoplarCyc: LICODIONE",
            "SoyCyc: LICODIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12O5",
        "id": "cpd01119",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Licodione",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Limonoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Limonoate; limonoate",
            "KEGG: C01593",
            "MetaCyc: LIMONOATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -318.76,
        "deltagerr": 9.89,
        "formula": "C26H32O10",
        "id": "cpd01120",
        "inchikey": "WOJQWDNWUNSRTA-MSGMIQHVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Limonoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.28;1:17:4.40;1:20:13.51;1:29:15.02;1:35:3.73",
        "pkb": "1:20:-3.44;1:29:-2.80;1:31:-2.89",
        "smiles": "CC1(C)O[C@@H](CC(=O)[O-])[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linamarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-cyano-1-methylethyl beta-D-glucoside; 2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile; Linamarin; Phaseolunatin; linamarin",
            "AraCyc: LINAMARIN",
            "BrachyCyc: LINAMARIN",
            "ChlamyCyc: LINAMARIN",
            "KEGG: C01594",
            "MetaCyc: LINAMARIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.66,
        "deltagerr": 5.17,
        "formula": "C10H17NO6",
        "id": "cpd01121",
        "inchikey": "QLTCHMYAEJEXBT-ZEBDFXRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Linamarin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.42;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.13;1:4:-5.00;1:7:-3.95;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linoleate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-Octadecadienoic acid; (9Z,12Z)-octadeca-9,12-dienoate; 9,12-linoleic acid; 9-cis,12-cis-Octadecadienoate; 9-cis,12-cis-Octadecadienoic acid; 9-cis,12-cis-octadecadienoate; Linoleate; Linoleic acid; Linoleic_acid; cis,cis-9,12-octadecadienoate; linoleate; linoleic acid; omega-6 fatty acid",
            "AraCyc: LINOLEIC_ACID",
            "BrachyCyc: LINOLEIC_ACID",
            "ChlamyCyc: LINOLEIC_ACID",
            "KEGG: C01595",
            "MetaCyc: LINOLEIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 281.75,
        "deltagerr": 1.49,
        "formula": "C18H31O2",
        "id": "cpd01122",
        "inchikey": "OYHQOLUKZRVURQ-HZJYTTRNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Linoleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malm",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-4-amino-4-oxo-but-2-enoate; 2-Butenoic acid, 4-amino-4-oxo- (Z)-; Maleamate; Maleamic acid; maleamate; maleamic acid; maleic acid monoamide",
            "AlgaGEM: S_Maleamate_c",
            "AraGEM: S_Maleamate_c",
            "BiGG: malm",
            "KEGG: C01596",
            "MetaCyc: MALEAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.55,
        "deltagerr": 0.53,
        "formula": "C4H4NO3",
        "id": "cpd01123",
        "inchikey": "FSQQTNAZHBEJLS-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Maleamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.97;1:7:3.15",
        "pkb": "1:4:-0.41",
        "smiles": "NC(=O)/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melatonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxy-N-acetyltryptamine; Melatonin; N-Acetyl-5-methoxytryptamine; N-[2-(5-methoxyindol-3-yl)ethyl]acetamide; N-acetyl-5-methoxy-tryptamine; melatonin",
            "AraCyc: N-ACETYL-5-METHOXY-TRYPTAMINE",
            "BiGG: melatn",
            "ChlamyCyc: N-ACETYL-5-METHOXY-TRYPTAMINE",
            "KEGG: C01598",
            "MetaCyc: N-ACETYL-5-METHOXY-TRYPTAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.46,
        "deltagerr": 1.34,
        "formula": "C13H16N2O2",
        "id": "cpd01124",
        "inchikey": "DRLFMBDRBRZALE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Melatonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.59;1:14:15.80",
        "pkb": "1:10:-4.83;1:17:-1.57",
        "smiles": "COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NDP-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: NDP-HEXOSE; NDP-hexose; a nucleotide diphosphate-hexose; an NDP-hexose",
            "KEGG: C01600",
            "MetaCyc: NDP-HEXOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18O14P2R2",
        "id": "cpd01125",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "NDP-hexose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.11;1:11:14.57;1:13:1.73;1:15:13.29;1:16:15.09;1:19:3.18;1:27:14.05;1:29:12.74",
        "pkb": "1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98;1:27:-3.63;1:29:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H]1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nona",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonanoate; Nonanoic acid; Pelargonic acid; n-nonanoate; n-nonanoic acid; nonanoate; nonanoic acid; nonoate; nonoic acid; nonylate; nonylic acid; pelargate; pelargic acid; pelargonate; pelargonic acid",
            "BiGG: nona",
            "KEGG: C01601",
            "MetaCyc: CPD-8505",
            "iYO844: nona"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 92.04,
        "deltagerr": 0.64,
        "formula": "C9H17O2",
        "id": "cpd01126",
        "inchikey": "FBUKVWPVBMHYJY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "Nonanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.23",
        "pkb": "",
        "smiles": "CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phlorizin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phlorhizin; Phloridzin; Phlorizin; floridzin; phloretin 2'-O-glucoside; phloretin 2'-glucoside; phlorhizin; phloridzin; phlorizin; phlorizoside",
            "AraCyc: CPD-12447",
            "CornCyc: CPD-12447",
            "KEGG: C01604",
            "MaizeCyc: CPD-12447",
            "MetaCyc: CPD-12447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.7,
        "deltagerr": 1.99,
        "formula": "C21H24O10",
        "id": "cpd01128",
        "inchikey": "IOUVKUPGCMBWBT-QNDFHXLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Phlorizin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.29;1:10:10.01;1:15:7.87;1:18:12.20;1:21:14.42;1:22:13.20;1:30:9.35;1:31:15.03",
        "pkb": "1:10:-4.66;1:15:-6.38;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:30:-5.96;1:31:-2.98",
        "smiles": "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzenedicarboxylic acid; 1,2-benzenedicarboxylic acid; Phthalate; Phthalic acid; benzene-1,2-dicarboxylic acid; o-Phthalic acid; o-benzenedicarboxylic acid; o-dicarboxybenzene; o-phthalic acid; phthalate; phthalic acid",
            "EcoCyc: PHTHALATE",
            "KEGG: C01606",
            "MetaCyc: PHTHALATE",
            "PlantCyc: PHTHALATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -92.15,
        "deltagerr": 0.66,
        "formula": "C8H4O4",
        "id": "cpd01129",
        "inchikey": "XNGIFLGASWRNHJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.94;1:11:5.49",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,11,15-Tetramethylhexadecanoic acid; 3,7,11,15-tetramethylhexadecanoate; 3,7,11,15-tetramethylpalmitate; Phytanate; Phytanic acid; phytanate; phytanic acid",
            "BiGG: phyt",
            "KEGG: C01607",
            "MetaCyc: PHYTANATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 326.91,
        "deltagerr": 1.57,
        "formula": "C20H39O2",
        "id": "cpd01130",
        "inchikey": "RLCKHJSFHOZMDR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Phytanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:5.04",
        "pkb": "",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piroxicam",
        "abstract_compound": null,
        "aliases": [
            "Name: Piroxicam",
            "KEGG: C01608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12N3O4S",
        "id": "cpd01131",
        "inchikey": "QYSPLQLAKJAUJT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Piroxicam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.76;1:17:11.73",
        "pkb": "1:8:-8.08;1:16:-4.97;1:19:3.79",
        "smiles": "CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pur",
        "abstract_compound": null,
        "aliases": [
            "Name: Puromycin; puromycin",
            "BiGG: pur",
            "KEGG: C01610",
            "MetaCyc: PUROMYCIN",
            "PlantCyc: PUROMYCIN",
            "iYO844: pur"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -13.77,
        "deltagerr": 3.44,
        "formula": "C22H30N7O5",
        "id": "cpd01132",
        "inchikey": "RXWNCPJZOCPEPQ-IILKTRGOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Puromycin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.06;1:17:12.35;1:22:14.65",
        "pkb": "1:6:-7.62;1:9:-1.12;1:13:-3.69;1:15:3.65;1:22:-2.97;1:24:-3.53;1:34:8.03",
        "smiles": "COc1ccc(CC([NH3+])C(=O)N[C@@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "stchs",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; Stachyose; alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf; stachyose",
            "AraCyc: CPD-170",
            "BiGG: stys",
            "BrachyCyc: CPD-170",
            "KEGG: C01613; G00278",
            "MetaCyc: CPD-170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -287.25,
        "deltagerr": 1.21,
        "formula": "C24H42O21",
        "id": "cpd01133",
        "inchikey": "UQZIYBXSHAGNOE-XNSRJBNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "Stachyose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.63;1:14:13.37;1:17:12.05;1:21:13.74;1:29:12.39;1:32:14.08;1:40:12.77;1:43:14.50",
        "pkb": "1:9:-4.04;1:14:-3.69;1:17:-3.95;1:21:-3.68;1:29:-3.95;1:32:-3.68;1:40:-3.95;1:43:-3.68",
        "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tauropine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-[(2-sulfonatoethyl)ammonio]propanoate; N2-(D-1-Carboxyethyl)taurine; N2-(D-1-carboxyethyl)taurine; Tauropine; tauropine",
            "KEGG: C01616",
            "MetaCyc: CPD-305"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -196.23,
        "deltagerr": 1.2,
        "formula": "C5H10NO5S",
        "id": "cpd01134",
        "inchikey": "VHYQDLYSULDZSO-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Tauropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-1.66;1:11:1.15",
        "pkb": "1:3:10.19",
        "smiles": "C[C@@H]([NH2+]CCS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Dihydroquercetin; (+)-Taxifolin; Dihydroquercetin; Taxifolin; trans dihydroquercetin; trans-Dihydroquercetin",
            "AraCyc: CPD-474",
            "BrachyCyc: CPD-474",
            "ChlamyCyc: CPD-474",
            "KEGG: C01617",
            "MetaCyc: CPD-474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.32,
        "deltagerr": 3.15,
        "formula": "C15H12O7",
        "id": "cpd01135",
        "inchikey": "CXQWRCVTCMQVQX-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Taxifolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.00;1:13:12.85;1:15:7.74;1:21:12.16;1:22:9.61",
        "pkb": "1:5:-4.97;1:8:-8.43;1:10:-5.08;1:13:-4.04;1:15:-6.39;1:21:-6.29;1:22:-6.30",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oate; Testolate; testolate",
            "KEGG: C01618",
            "MetaCyc: TESTOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -102.75,
        "deltagerr": 3.89,
        "formula": "C19H27O4",
        "id": "cpd01136",
        "inchikey": "KMUJXIPRPXRPTP-DZBHQSCQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Testolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.51;1:23:4.80",
        "pkb": "1:17:-0.58;1:19:-4.82",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiorphan",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiorphan",
            "KEGG: C01619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.92,
        "deltagerr": 1.05,
        "formula": "C12H14NO3S",
        "id": "cpd01137",
        "inchikey": "LJJKNPQAGWVLDQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Thiorphan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.88;1:13:4.02;1:15:10.09",
        "pkb": "1:16:-2.09",
        "smiles": "O=C([O-])CNC(=O)C(CS)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Threonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2,3,4-Trihydroxybutanoic acid; (2R,3S)-2,3,4-trihydroxybutanoate; L-Threonate; L-threonate; L-threonic acid; Threonate; threonate; threonic acid",
            "AraCyc: L-THREONATE",
            "BiGG: thrnt",
            "ChlamyCyc: L-THREONATE",
            "KEGG: C01620",
            "MetaCyc: L-THREONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.75,
        "deltagerr": 0.31,
        "formula": "C4H7O5",
        "id": "cpd01138",
        "inchikey": "JPIJQSOTBSSVTP-STHAYSLISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "Threonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.77;1:6:14.36;1:7:13.03;1:8:3.40",
        "pkb": "1:1:-2.98;1:6:-3.59;1:7:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolrestat",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolrestat",
            "KEGG: C01621"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H13F3NO3S",
        "id": "cpd01139",
        "inchikey": "LUBHDINQXIHVLS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Tolrestat",
        "notes": [
            "GC"
        ],
        "pka": "1:23:3.95",
        "pkb": "1:15:-4.88",
        "smiles": "COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-apiose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-apiose; UDP-alpha-D-apiose; UDP-apiose",
            "AraCyc: UDP-APIOSE",
            "CornCyc: UDP-APIOSE",
            "KEGG: C01623",
            "MetaCyc: UDP-APIOSE",
            "PlantCyc: UDP-APIOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -521.42,
        "deltagerr": 1.24,
        "formula": "C14H20N2O16P2",
        "id": "cpd01140",
        "inchikey": "SYVORCSTSYHSPN-UXAZDEAISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "UDP-apiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.28;1:10:9.70;1:14:14.10;1:20:3.18;1:24:1.73;1:30:11.80;1:33:12.60;1:34:15.21",
        "pkb": "1:9:-3.79;1:14:-3.66;1:30:-4.05;1:33:-4.04;1:34:-3.14",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vermelone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydro-3,8-dihydroxy-1(2H)-naphthalenone; Vermelone; vermelone",
            "KEGG: C01624",
            "MetaCyc: CPD-15156"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.87,
        "deltagerr": 2.42,
        "formula": "C10H10O3",
        "id": "cpd01141",
        "inchikey": "AQTKGZASUQVMEJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Vermelone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.52;1:10:8.66;1:13:14.88",
        "pkb": "1:8:-7.68;1:10:-5.60;1:13:-2.84",
        "smiles": "O=C1CC(O)Cc2cccc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vicianose",
        "abstract_compound": null,
        "aliases": [
            "Name: O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose; O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose; Vicianose; vicianose",
            "KEGG: C01625",
            "MetaCyc: VICIANOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.22,
        "deltagerr": 0.6,
        "formula": "C11H20O10",
        "id": "cpd01142",
        "inchikey": "QYNRIDLOTGRNML-ULAALWPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Vicianose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.29;1:11:15.16;1:12:12.16;1:15:11.25;1:17:12.74;1:20:14.60;1:21:13.79",
        "pkb": "1:7:-3.65;1:11:-3.68;1:12:-4.39;1:14:-4.35;1:15:-3.94;1:17:-3.95;1:20:-3.67;1:21:-3.53",
        "smiles": "OC1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vindoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Vindoline; vindoline",
            "KEGG: C01626",
            "MetaCyc: VINDOLINE",
            "PlantCyc: VINDOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H33N2O6",
        "id": "cpd01143",
        "inchikey": "CXBGOBGJHGGWIE-ACSXSLCXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "Vindoline",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.87",
        "pkb": "1:6:8.67;1:14:-4.61;1:19:-8.41;1:23:-7.38;1:26:-1.35;1:32:-6.79",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_399",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4)-beta-xylobiose; Xylobiose; xylobiose",
            "BiGG: xylb",
            "KEGG: C01630",
            "MaizeCyc: CPD-13037",
            "MetaCyc: CPD-13037",
            "PlantCyc: CPD-13037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.89,
        "deltagerr": 0.72,
        "formula": "C10H18O9",
        "id": "cpd01144",
        "inchikey": "LGQKSQQRKHFMLI-WSNPFVOISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Xylobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.47;1:10:12.87;1:13:11.27;1:15:12.20;1:18:14.24;1:19:14.94",
        "pkb": "1:6:-3.68;1:8:-4.05;1:10:-3.94;1:12:-4.65;1:13:-4.39;1:15:-3.95;1:18:-3.67;1:19:-3.53",
        "smiles": "OC1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-Arg-Arg",
        "abstract_compound": null,
        "aliases": [
            "Name: Z-Arg-Arg",
            "KEGG: C01631"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -130.02,
        "deltagerr": 3.76,
        "formula": "C20H33N8O5",
        "id": "cpd01145",
        "inchikey": "BIRZKUUPHCQOPK-GJZGRUSLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Z-Arg-Arg",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.56;1:18:3.39",
        "pkb": "1:16:-1.20;1:26:11.69;1:27:-0.56;1:33:12.29",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-Gly-Pro",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbobenzoxyglycylproline; Z-Gly-Pro; Z-Gly-Pro-OH",
            "KEGG: C01632"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -133.58,
        "deltagerr": 1.61,
        "formula": "C15H17N2O5",
        "id": "cpd01146",
        "inchikey": "ZTUKZKYDJMGJDC-LBPRGKRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Z-Gly-Pro",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.50;1:9:13.49;1:21:3.54",
        "pkb": "1:8:-4.67",
        "smiles": "O=C(NCC(=O)N1CCC[C@H]1C(=O)[O-])OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-Decanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Decanol; 1-decanol; Decyl alcohol; n-Decanol",
            "KEGG: C01633",
            "MetaCyc: CPD-17287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.04,
        "deltagerr": 0.79,
        "formula": "C10H22O",
        "id": "cpd01147",
        "inchikey": "MWKFXSUHUHTGQN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "n-Decanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.84",
        "pkb": "1:11:-1.99",
        "smiles": "CCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-AminoAMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-AminoAMP",
            "KEGG: C01655"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.03,
        "deltagerr": 0.75,
        "formula": "C10H14N6O6P",
        "id": "cpd01148",
        "inchikey": "WCNLOVDQFDDWLB-QYYRPYCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "2-AminoAMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:18.54;1:18:13.40;1:21:1.23;1:22:6.27",
        "pkb": "1:6:-9.00;1:9:-1.03;1:14:8.65;1:15:3.91;1:16:-6.38;1:18:-3.50",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ac-Tyr-OEt",
        "abstract_compound": null,
        "aliases": [
            "Name: Ac-Tyr-OEt; Ethyl N-alpha-acetyl-tyrosinate; N-Acetyl-L-tyrosine ethyl ester",
            "KEGG: C01657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.28,
        "deltagerr": 0.93,
        "formula": "C13H17NO4",
        "id": "cpd01149",
        "inchikey": "SKAWDTAMLOJQNK-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Ac-Tyr-OEt",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.50;1:13:12.67",
        "pkb": "1:11:-7.60;1:12:-5.96;1:18:-1.98",
        "smiles": "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propenamide; Acrylamide; acrylamide",
            "AraCyc: ACRYLAMIDE",
            "BiGG: aa",
            "BrachyCyc: ACRYLAMIDE",
            "KEGG: C01659",
            "MetaCyc: ACRYLAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.13,
        "deltagerr": 0.59,
        "formula": "C3H5NO",
        "id": "cpd01150",
        "inchikey": "HRPVXLWXLXDGHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 71.0,
        "name": "Acrylamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.70",
        "pkb": "1:5:0.00",
        "smiles": "C=CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adriamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-hydroxydaunomycin; 14-hydroxydaunorubicine; Adriamycin; Doxorubicin; adriamycin; doxorubicin",
            "BiGG: doxrbcn",
            "KEGG: C01661",
            "MetaCyc: CPD-13973"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -48.26,
        "deltagerr": 6.07,
        "formula": "C27H30NO11",
        "id": "cpd01151",
        "inchikey": "AOJJSUZBOXZQNB-TZSSRYMLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "Adriamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:9.41;1:24:8.01;1:29:14.10;1:31:12.67;1:39:13.49",
        "pkb": "1:23:-5.64;1:24:-5.68;1:29:-3.33;1:31:-3.81;1:36:-4.74;1:37:10.03;1:39:-3.40",
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldohexose",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldohexose",
            "KEGG: C01662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.96,
        "deltagerr": 0.9,
        "formula": "C6H12O6",
        "id": "cpd01152",
        "inchikey": "GZCGUPFRVQAUEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Aldohexose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.98;1:6:12.26;1:8:14.04;1:10:13.07;1:11:15.85",
        "pkb": "1:4:-3.64;1:6:-3.68;1:8:-3.52;1:10:-3.89;1:11:-2.97;1:12:-7.63",
        "smiles": "O=CC(O)C(O)C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arene diol",
        "abstract_compound": null,
        "aliases": [
            "Name: Arene diol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O2",
        "id": "cpd01153",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Arene diol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Bz-Arg-OEt",
        "abstract_compound": null,
        "aliases": [
            "Name: Bz-Arg-OEt",
            "KEGG: C01670"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 171.08,
        "deltagerr": 1.55,
        "formula": "C15H23N4O3",
        "id": "cpd01154",
        "inchikey": "YQDHCCVUYCIGSW-GFCCVEGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Bz-Arg-OEt",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.03",
        "pkb": "1:8:-1.36;1:18:-0.62;1:20:-7.64;1:22:12.00",
        "smiles": "CCOC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15dap",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Diaminopentane; 1,5-Pentanediamine; 1,5-pentanediamine; 1-BioDex; BioDex 1-; Cadaverine; Pentamethylenediamine; cadaverine; diaminopentane; pentamethylenediamine",
            "AraCyc: CADAVERINE",
            "BiGG: 15dap",
            "ChlamyCyc: CADAVERINE",
            "KEGG: C01672",
            "MetaCyc: CADAVERINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 146.11,
        "deltagerr": 0.75,
        "formula": "C5H16N2",
        "id": "cpd01155",
        "inchikey": "VHRGRCVQAFMJIZ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "Cadaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:10.51;1:7:9.90",
        "smiles": "[NH3+]CCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcitriol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol; 1,25-dihydroxyvitamin D3; 1-alpha-25-Dihydroxyvitamin D3; Calcitriol; calcitriol",
            "BiGG: cat",
            "JP_Creinhardtii_MSB: M_cat_c",
            "KEGG: C01673",
            "MetaCyc: CALCITRIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.58,
        "deltagerr": 7.48,
        "formula": "C27H44O3",
        "id": "cpd01156",
        "inchikey": "GMRQFYUYWCNGIN-DRQJEBLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Calcitriol",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.29;1:29:18.53;1:30:14.39",
        "pkb": "1:25:-2.76;1:29:-1.25;1:30:-3.02",
        "smiles": "C=C1/C(=C/C=C2\\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chitob",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose; CBS; CHITOBIOSE; Chitobiose; Diacetylchitobiose; N,N'-Diacetylchitobiose; N,N'-diacetylchitobiose; N-[2-[5-acetylamino-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihyrdoxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide; chitobiose; diacetylchitobiose",
            "AraCyc: CHITOBIOSE",
            "BiGG: chtbs",
            "BrachyCyc: CHITOBIOSE",
            "KEGG: C01674",
            "MetaCyc: CHITOBIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.23,
        "deltagerr": 1.14,
        "formula": "C16H28N2O11",
        "id": "cpd01157",
        "inchikey": "CDOJPCSDOXYJJF-CBTAGEKQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Chitobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.22;1:10:14.16;1:14:13.19;1:18:13.62;1:19:15.08;1:21:14.59;1:22:12.77;1:23:11.50",
        "pkb": "1:10:-3.52;1:14:-3.63;1:18:-3.52;1:19:-2.98;1:21:-2.98;1:23:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cilastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cilastatin; cilastatin",
            "KEGG: C01675",
            "MetaCyc: CILASTATIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -133.46,
        "deltagerr": 2.08,
        "formula": "C16H25N2O5S",
        "id": "cpd01158",
        "inchikey": "DHSUYTOATWAVLW-RXOUDOFYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Cilastatin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.85;1:13:4.19;1:23:2.53",
        "pkb": "1:8:-6.40;1:22:9.14",
        "smiles": "CC1(C)C[C@H]1C(=O)N/C(=C\\CCCCSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coformycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coformycin; coformycin",
            "EcoCyc: COFORMYCIN",
            "KEGG: C01677",
            "MetaCyc: COFORMYCIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 71.18,
        "deltagerr": 1.37,
        "formula": "C11H17N4O5",
        "id": "cpd01159",
        "inchikey": "YOOVTUPUBVHMPG-LODYRLCVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Coformycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.37;1:16:13.15;1:19:13.95;1:20:14.79",
        "pkb": "1:6:8.30;1:7:-4.83;1:9:2.96;1:14:-3.85;1:16:-3.62;1:17:-6.62;1:19:-3.67;1:20:-2.98",
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cysam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoethanethiol; 2-aminoethanethiol; Cysteamine; Mercaptamine; Thioethanolamine; beta-Aminoethanethiol; beta-Mercaptoethylamine; beta-aminoethanethiol; beta-mercaptoethylamine; cysteamine; mercaptamine; thioethanolamine",
            "BiGG: cysam",
            "BrachyCyc: CPD-239",
            "CornCyc: CPD-239",
            "KEGG: C01678",
            "MetaCyc: CPD-239"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 72.21,
        "deltagerr": 0.81,
        "formula": "C2H8NS",
        "id": "cpd01160",
        "inchikey": "UFULAYFCSOUIOV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "Cysteamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.42",
        "pkb": "1:3:10.40",
        "smiles": "[NH3+]CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Fuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fuconate",
            "KEGG: C01680"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.84,
        "deltagerr": 0.31,
        "formula": "C6H11O6",
        "id": "cpd01161",
        "inchikey": "NBFWIISVIFCMDK-MGCNEYSASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "D-Fuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.76;1:6:12.70;1:8:13.60;1:10:15.63;1:11:3.53",
        "pkb": "1:4:-3.72;1:6:-3.61;1:8:-4.25;1:10:-3.05",
        "smiles": "C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nop",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Nopaline; D-nopaline; N-[(1S)-4-Carbamimidamido-1-carboxybutyl]-D-glutamic acid; N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL); N2-(D-1,3-Dicarboxypropyl)-L-arginine; N2-(D-1,3-dicarboxypropyl)-L-arginine; Nopaline",
            "BiGG: nop",
            "KEGG: C01682",
            "MetaCyc: CPD-308",
            "iSB619: nop"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -26.23,
        "deltagerr": 1.68,
        "formula": "C11H19N4O6",
        "id": "cpd01162",
        "inchikey": "LMKYZBGVKHTLTN-NKWVEPMBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "D-Nopaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.11;1:16:2.50;1:20:3.77",
        "pkb": "1:3:-0.45;1:10:12.08;1:12:10.04",
        "smiles": "NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ornaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(5-amino-1-hydroxy-1-oxopentan-2-yl)amino]pentanedioic acid; D-Ornaline; Nopalinic acid; Ornaline; nopalinic acid,; ornaline",
            "KEGG: C01683",
            "MetaCyc: CPD-15816"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -231.34,
        "deltagerr": 1.12,
        "formula": "C10H17N2O6",
        "id": "cpd01163",
        "inchikey": "UXZAXFPFSQRZOZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "D-Ornaline",
        "notes": [
            "GC"
        ],
        "pka": "1:6:3.85;1:7:3.19;1:17:2.58",
        "pkb": "1:10:10.68;1:18:10.02",
        "smiles": "[NH3+]CCCC([NH2+]C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rham-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-D-mannose; D-Mannomethylose; D-Rhamnose; alpha-D-rhamnopyranose; alpha-D-rhamnose",
            "KEGG: C01684",
            "MetaCyc: CPD-13829",
            "iIN800: rham-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd01164",
        "inchikey": "SHZGCJCMOBCMKK-PQMKYFCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "D-Rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Destomysin",
        "abstract_compound": null,
        "aliases": [
            "Name: Destomycin A; Destomysin",
            "KEGG: C01688"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -440.91,
        "deltagerr": 5.8,
        "formula": "C20H40N3O13",
        "id": "cpd01165",
        "inchikey": "GRRNUXAQVGOGFE-SVNOMHMPSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "Destomysin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.71;1:26:11.41;1:27:14.69;1:28:13.20;1:35:12.70",
        "pkb": "1:7:9.55;1:8:7.69;1:11:-3.45;1:26:-4.36;1:27:-3.72;1:28:-3.64;1:32:8.53;1:35:-3.66",
        "smiles": "C[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclofenac",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(2,6-dichlorophenyl)amino]benzeneacetic acid; Diclofenac; diclofenac",
            "KEGG: C01690",
            "MetaCyc: CPD-20606"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 82.42,
        "deltagerr": 1.01,
        "formula": "C14H10Cl2NO2",
        "id": "cpd01166",
        "inchikey": "DCOPUUMXTXDBNB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Diclofenac",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.00;1:11:16.40",
        "pkb": "1:11:-2.08",
        "smiles": "O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diflunisal",
        "abstract_compound": null,
        "aliases": [
            "Name: Diflunisal",
            "KEGG: C01691"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.02,
        "deltagerr": 2.03,
        "formula": "C13H7F2O3",
        "id": "cpd01167",
        "inchikey": "HUPFGZXOMWLGNK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Diflunisal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:2.69;1:16:12.68",
        "pkb": "1:16:-6.31",
        "smiles": "O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disulfiram",
        "abstract_compound": null,
        "aliases": [
            "Name: Disulfiram; Tetraethylthiuram disulfide; alcophobin; antabuse; anticol; bis-(diethylthiocarbamoyl)disulfide; dicupral; disulfiram; esperal; ethyldithiurame; tetraethylthiuram disulfide; teturam",
            "KEGG: C01692",
            "MetaCyc: DISULFIRAM",
            "PlantCyc: DISULFIRAM"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H20N2S4",
        "id": "cpd01168",
        "inchikey": "AUZONCFQVSMFAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Disulfiram",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCN(CC)C(=S)SSC(=S)N(CC)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Dopachrome",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-L-Carboxy-2,3-dihydroindole-5,6-quinone; 2-L-carboxy-2,3-dihydroindole-5,6-quinone; L-Dopachrome; L-dopachrome; dopachrome; indole-5,6-quinoneimine",
            "BiGG: L_dpchrm",
            "CornCyc: L-DOPACHROME",
            "KEGG: C01693",
            "MetaCyc: L-DOPACHROME",
            "PlantCyc: L-DOPACHROME"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.24,
        "deltagerr": 2.17,
        "formula": "C9H6NO4",
        "id": "cpd01169",
        "inchikey": "VJNCICVKUHKIIV-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "L-Dopachrome",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.86;1:13:3.67",
        "pkb": "1:5:-9.50;1:11:-8.83",
        "smiles": "O=C1C=C2C[C@@H](C(=O)[O-])NC2=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ergst",
        "abstract_compound": null,
        "aliases": [
            "Name: Ergosterol; Provitamin D2; ergosterol; provitamin D2",
            "BiGG: ergst",
            "BrachyCyc: ERGOSTEROL",
            "ChlamyCyc: ERGOSTEROL",
            "KEGG: C01694",
            "MetaCyc: ERGOSTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.3,
        "deltagerr": 6.85,
        "formula": "C28H44O",
        "id": "cpd01170",
        "inchikey": "DNVPQKQSNYMLRS-APGDWVJJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Ergosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.27",
        "pkb": "1:25:-1.37",
        "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galt",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol; D-galactitol; Dulcitol; Dulcose; Galactitol; dulcite; dulcitol; dulcose; galactitol",
            "AraCyc: GALACTITOL",
            "BiGG: galt",
            "BrachyCyc: GALACTITOL",
            "KEGG: C01697",
            "MetaCyc: GALACTITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.47,
        "deltagerr": 0.48,
        "formula": "C6H14O6",
        "id": "cpd01171",
        "inchikey": "FBPFZTCFMRRESA-GUCUJZIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Dulcose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.57;1:8:14.94;1:9:16.11;1:10:12.59;1:11:13.38;1:12:14.19",
        "pkb": "1:1:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.52",
        "smiles": "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin",
        "abstract_compound": null,
        "aliases": [
            "Name: GA3; Gibberellic acid; Gibberellin; Gibberellin A3; gibberellic acid; gibberellin; gibberellin A3",
            "AraCyc: GIBBERELLIN",
            "KEGG: C01699",
            "MetaCyc: GIBBERELLIN",
            "PlantCyc: GIBBERELLIN",
            "SorghumCyc: GIBBERELLIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21O6",
        "id": "cpd01172",
        "inchikey": "IXORZMNAPKEEDV-SNTJWBGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Gibberellin",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.16;1:23:14.07;1:24:19.33",
        "pkb": "1:18:-7.17;1:23:-3.21;1:24:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Globomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Globomycin; globomycin",
            "EcoCyc: GLOBOMYCIN",
            "KEGG: C01700",
            "MetaCyc: GLOBOMYCIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 314.16,
        "deltagerr": 7.83,
        "formula": "C32H57N5O9",
        "id": "cpd01173",
        "inchikey": "VFGBXFZXJAWPOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 655.0,
        "name": "Globomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.49;1:7:12.02;1:9:12.47;1:16:13.15;1:25:14.65;1:27:15.26",
        "pkb": "1:25:-2.94;1:27:-2.84;1:28:-1.23",
        "smiles": "CCCCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyceollin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Glyceollin I; (-)-glyceollin I; Glyceollin; glyceollin; glyceollin I",
            "KEGG: C01701",
            "MetaCyc: CPD-4405",
            "PlantCyc: CPD-4405",
            "SoyCyc: CPD-4405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.72,
        "deltagerr": 5.64,
        "formula": "C20H18O5",
        "id": "cpd01174",
        "inchikey": "YIFYYPKWOQSCRI-AZUAARDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Glyceollin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.15;1:19:9.40",
        "pkb": "1:5:-4.09;1:7:-5.42;1:10:-4.44;1:19:-5.72;1:23:-4.93",
        "smiles": "CC1(C)C=Cc2c(ccc3c2OC[C@@]2(O)c4ccc(O)cc4O[C@@H]32)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyphosate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyphosate; N-(phosphonomethyl)glycine; Roundup; Roundup (TN); glyphosate",
            "EcoCyc: CPD0-1308",
            "KEGG: C01705",
            "MetaCyc: CPD0-1308"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -278.91,
        "deltagerr": 1.02,
        "formula": "C3H6NO5P",
        "id": "cpd01175",
        "inchikey": "XDDAORKBJWWYJS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Glyphosate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-0.58;1:4:6.96;1:9:2.95",
        "pkb": "1:6:9.56",
        "smiles": "O=C([O-])C[NH2+]CP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hesperetin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-hesperetin; 3',5,7-Trihydroxy-4'-methoxyflavanone; 5,7,3'-trihydroxy-4'-methoxyflavanone; Hesperetin; hesperetin",
            "KEGG: C01709",
            "MetaCyc: CPD-7072",
            "PlantCyc: CPD-7072",
            "PoplarCyc: CPD-7072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.48,
        "deltagerr": 2.83,
        "formula": "C16H14O6",
        "id": "cpd01176",
        "inchikey": "AIONOLUJZLIMTK-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Hesperetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.05;1:10:9.33;1:14:7.86;1:20:9.98",
        "pkb": "1:5:-5.22;1:8:-7.89;1:10:-5.06;1:14:-6.38;1:20:-5.11;1:21:-4.62",
        "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-indanol; Indan-1-ol",
            "KEGG: C01710",
            "MetaCyc: 1-INDANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.5,
        "deltagerr": 2.13,
        "formula": "C9H10O",
        "id": "cpd01177",
        "inchikey": "YIAPLDFPUUJILH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Indan-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.48",
        "pkb": "1:8:-3.03",
        "smiles": "OC1CCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inulobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-beta-D-Fructo-furanosyl-D-fructose; Inulobiose; inulobiose",
            "KEGG: C01711; G10528",
            "MetaCyc: INULOBIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -378.54,
        "deltagerr": 2.64,
        "formula": "C12H22O11",
        "id": "cpd01178",
        "inchikey": "WOHYVFWWTVNXTP-SQOWBOMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Inulobiose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.01;1:10:14.21;1:13:13.81;1:14:14.63;1:17:10.26;1:20:12.74;1:22:13.38;1:23:15.11",
        "pkb": "1:9:-4.04;1:10:-3.45;1:13:-3.69;1:14:-2.98;1:17:-4.87;1:20:-4.03;1:22:-3.69;1:23:-2.98",
        "smiles": "OC[C@@H]1O[C@](CO)(OC[C@@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elaidinsaure",
        "abstract_compound": null,
        "aliases": [
            "Name: (9E)-Octadecenoic acid; (9E)-octadec-9-enoate; (9E)-octadecenoate; (E)-Oleic acid; 9-Octadecenoic acid, (E)-; 9-trans-Octadecenoic acid; Acide elaidique; D9-trans-Octadecenoic acid; Elaidic acid; Elaidinsaure; elaidate; elaidic acid; trans-9-Octadecenoic acid; trans-D9-Octadecenoic acid; trans-Elaidic acid; trans-Oleic acid",
            "BiGG: elaid",
            "KEGG: C01712",
            "MetaCyc: CPD-14260"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 281.48,
        "deltagerr": 1.42,
        "formula": "C18H33O2",
        "id": "cpd01179",
        "inchikey": "ZQPPMHVWECSIRJ-MDZDMXLPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Elaidinsaure",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isovitexin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(beta-D-glucopyranosyl)-2-hydroxynaringenin; 6-C-Glucosylapigenin; 6-C-glucosyl-4',5,7-trihydroxyflavone; 6-C-glucosyl-apigenin; 6C-hexosyl apigenin; Apigenin 6-C-glucoside; Apigenin-6-C-glucoside; Isovitexin; Saponaretin; apigenin-6-C-glucoside; isovitexin; saponaretin",
            "KEGG: C01714",
            "MetaCyc: ISOVITEXIN",
            "PlantCyc: ISOVITEXIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.1,
        "deltagerr": 3.32,
        "formula": "C21H19O10",
        "id": "cpd01180",
        "inchikey": "MYXNWGACZJSMBT-VJXVFPJBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Isovitexin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.71;1:10:6.14;1:13:13.48;1:18:14.48;1:22:12.59;1:23:15.09;1:31:8.77",
        "pkb": "1:5:-4.25;1:8:-6.48;1:10:-7.79;1:13:-3.70;1:18:-3.65;1:22:-3.64;1:23:-2.98;1:31:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketoprofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketoprofen",
            "KEGG: C01716"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 86.22,
        "deltagerr": 1.28,
        "formula": "C16H13O3",
        "id": "cpd01181",
        "inchikey": "DKYWVDODHFEZIM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Ketoprofen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:3.88",
        "pkb": "1:14:-7.46",
        "smiles": "CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kynurenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-2-quinolinecarboxylic acid; Kynurenate; Kynurenic acid; Quinaldic acid, 4-hydroxy-; kynurenate; kynurenic acid",
            "BiGG: kynate",
            "CornCyc: KYNURENATE",
            "EcoCyc: KYNURENATE",
            "KEGG: C01717",
            "MetaCyc: KYNURENATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.07,
        "deltagerr": 1.16,
        "formula": "C10H6NO3",
        "id": "cpd01182",
        "inchikey": "HCZHHEIFKROPDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Kynurenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.24;1:13:0.88",
        "pkb": "1:3:4.24;1:10:-4.77",
        "smiles": "O=C([O-])c1cc(O)c2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Anthraniloylalanine; Kynurenine; L-kynurenine; kynurenine",
            "BrachyCyc: L-KYNURENINE",
            "ChlamyCyc: L-KYNURENINE",
            "EcoCyc: L-KYNURENINE",
            "KEGG: C01718",
            "MetaCyc: L-KYNURENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.28,
        "deltagerr": 0.83,
        "formula": "C10H12N2O3",
        "id": "cpd01183",
        "inchikey": "YGPSJZOEDVAXAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Kynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.37;1:11:1.19",
        "pkb": "1:12:-9.99;1:14:3.26;1:15:8.96",
        "smiles": "Nc1ccccc1C(=O)CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Fructose; L-arabino-Hexulose",
            "KEGG: C01719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd01184",
        "inchikey": "RFSUNEUAIZKAJO-NSHGFSBMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.73;1:7:13.91;1:9:15.00;1:11:14.47;1:12:10.28",
        "pkb": "1:3:-4.42;1:5:-4.03;1:7:-3.69;1:9:-2.98;1:11:-3.45;1:12:-4.86",
        "smiles": "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Fuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-fuconate; L-Fuconate",
            "KEGG: C01720",
            "MetaCyc: D-FUCONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.84,
        "deltagerr": 0.31,
        "formula": "C6H11O6",
        "id": "cpd01185",
        "inchikey": "NBFWIISVIFCMDK-MGCNEYSASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "L-Fuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.76;1:6:12.70;1:8:13.60;1:10:15.63;1:11:3.53",
        "pkb": "1:4:-3.72;1:6:-3.61;1:8:-4.25;1:10:-3.05",
        "smiles": "C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fcl-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-tagatose; 6-deoxy-L-tagatose; L-Fuculose; L-fuculose; fuculose",
            "BiGG: fcl__L",
            "BrachyCyc: L-FUCULOSE",
            "EcoCyc: L-FUCULOSE",
            "KEGG: C01721",
            "MetaCyc: L-FUCULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.41,
        "deltagerr": 0.44,
        "formula": "C6H12O5",
        "id": "cpd01186",
        "inchikey": "QZNPNKJXABGCRC-LFRDXLMFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "L-Fuculose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.18;1:8:15.48;1:9:13.58;1:10:12.21",
        "pkb": "1:7:-3.33;1:8:-3.05;1:9:-3.65;1:10:-3.98;1:11:-8.53",
        "smiles": "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sbt-L",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Gulitol; D-gulitol; L-Glucitol; L-Sorbitol; L-glucitol; L-sorbitol",
            "BiGG: sbt__L",
            "KEGG: C01722",
            "MetaCyc: CPD-12810",
            "iIN800: gluci(L)",
            "iMM904: sbt-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.41,
        "deltagerr": 0.36,
        "formula": "C6H14O6",
        "id": "cpd01187",
        "inchikey": "FBPFZTCFMRRESA-FSIIMWSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "D-Gulitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.57;1:8:14.94;1:9:16.11;1:10:12.59;1:11:13.38;1:12:14.19",
        "pkb": "1:1:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.52",
        "smiles": "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lanost",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol; 4,4,14alpha-trimethyl-5alpha-cholesta-8,24-dien-3beta-ol; Lanosterol; lanosterol",
            "AraCyc: LANOSTEROL",
            "BiGG: lanost",
            "BrachyCyc: LANOSTEROL",
            "KEGG: C01724",
            "MetaCyc: LANOSTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.74,
        "deltagerr": 9.58,
        "formula": "C30H50O",
        "id": "cpd01188",
        "inchikey": "CAHGCLMLTWQZNJ-BQNIITSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Lanosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.55",
        "pkb": "1:27:-0.81",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levanbiose",
        "abstract_compound": null,
        "aliases": [
            "Name: Levanbiose; levanbiose",
            "KEGG: C01725",
            "MetaCyc: CPD-13567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.56,
        "deltagerr": 0.67,
        "formula": "C12H22O11",
        "id": "cpd01189",
        "inchikey": "FEXBYMWJVRXRSN-TWOHWVPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Levanbiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.01;1:10:14.17;1:11:13.79;1:14:15.04;1:18:13.37;1:20:12.73;1:22:10.28;1:23:14.57",
        "pkb": "1:7:-4.04;1:10:-3.45;1:11:-3.69;1:14:-2.98;1:18:-3.69;1:20:-4.03;1:22:-4.86;1:23:-3.45",
        "smiles": "OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Lombricine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Lombricine; D-lombricine; lombricine",
            "KEGG: C01726",
            "MetaCyc: LOMBRICINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -307.77,
        "deltagerr": 1.62,
        "formula": "C6H15N4O6P",
        "id": "cpd01190",
        "inchikey": "GSDBGCKBBJVPNC-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "D-Lombricine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:1.58;1:16:2.30",
        "pkb": "1:8:-0.97;1:14:11.77;1:15:9.34",
        "smiles": "NC(=[NH2+])NCCOP(=O)([O-])OC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lumichrome",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dimethylalloxazine; Lumichrome; lumichrome",
            "EcoCyc: CPD-605",
            "KEGG: C01727",
            "MetaCyc: CPD-605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.23,
        "deltagerr": 1.88,
        "formula": "C12H10N4O2",
        "id": "cpd01191",
        "inchikey": "ZJTJUVIJVLLGSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Lumichrome",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.71;1:8:8.85",
        "pkb": "1:3:-4.49;1:5:-0.14",
        "smiles": "Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mannobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannobiose; alpha-D-mannosyl-(1->6)-D-mannose",
            "AraCyc: CPD-7264",
            "CornCyc: CPD-7264",
            "KEGG: C01728; G00521",
            "MetaCyc: CPD-7264",
            "PoplarCyc: CPD-7264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.76,
        "deltagerr": 3.02,
        "formula": "C12H22O11",
        "id": "cpd01192",
        "inchikey": "DLRVVLDZNNYCBX-ONPLHCRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Mannobiose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.13;1:12:15.27;1:13:13.18;1:14:14.79;1:18:12.69;1:21:14.35;1:22:11.25;1:23:13.69",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.65;1:21:-3.68;1:22:-4.39;1:23:-3.94",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Medicarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Medicarpin; (+)-medicarpin; (6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol; (6aS,11aS)-medicarpin; 3-Hydroxy-9-methoxypterocarpan",
            "KEGG: C01729",
            "MetaCyc: CPD-20031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.61,
        "deltagerr": 3.6,
        "formula": "C16H14O4",
        "id": "cpd01193",
        "inchikey": "NSRJSISNDPOJOP-CZUORRHYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "(+)-Medicarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.42",
        "pkb": "1:4:-5.38;1:11:-4.89;1:18:-5.72;1:19:-4.39",
        "smiles": "COc1ccc2c(c1)O[C@@H]1c3ccc(O)cc3OC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesaconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Methyl-2-butenedioic acid; (E)-2-methyl-2-butanedionic acid; 2-Methylfumarate; 2-methylfumarate; Mesaconate; Mesaconic acid; Methylfumaric acid; mesaconate; mesaconic acid",
            "BiGG: mescon",
            "ChlamyCyc: MESACONATE",
            "KEGG: C01732",
            "MetaCyc: MESACONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -103.84,
        "deltagerr": 0.65,
        "formula": "C5H4O4",
        "id": "cpd01194",
        "inchikey": "HNEGQIOMVPPMNR-NSCUHMNNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Mesaconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.38;1:6:3.53",
        "pkb": "",
        "smiles": "C/C(=C\\C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morphinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Morphinone; morphinone",
            "AraCyc: MORPHINONE",
            "CornCyc: MORPHINONE",
            "KEGG: C01735",
            "MetaCyc: MORPHINONE",
            "PlantCyc: MORPHINONE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18NO3",
        "id": "cpd01196",
        "inchikey": "PFBSOANQDDTNGJ-QGPUHTFLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Morphinone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.90;1:20:10.15",
        "pkb": "1:10:-5.37;1:16:8.97;1:18:-6.20;1:20:-5.08",
        "smiles": "C[N@@H+]1CC[C@]23c4c5ccc(O)c4OC2C(=O)C=CC3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nebari",
        "abstract_compound": null,
        "aliases": [
            "Name: N-D-Ribosylpurine; Nebularine; Purine nucleoside; Purine ribonucleoside; Purine riboside",
            "BiGG: nebari",
            "KEGG: C01736; C15586",
            "iYO844: nebari"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.1,
        "deltagerr": 0.86,
        "formula": "C10H12N4O4",
        "id": "cpd01197",
        "inchikey": "MRWXACSTFXYYMV-FDDDBJFASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Nebularine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.45;1:16:13.89;1:18:14.78",
        "pkb": "1:5:-4.97;1:9:-1.77;1:12:-3.85;1:16:-3.67;1:17:2.06;1:18:-2.98",
        "smiles": "OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Fradiomycin B; Framycetin; Neomycin B; Streptothricin B; fradiomycin B; framycetin; neomycin B",
            "KEGG: C01737",
            "MetaCyc: CPD-14142"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": 70.54,
        "deltagerr": 2.93,
        "formula": "C23H52N6O13",
        "id": "cpd01198",
        "inchikey": "PGBHMTALBVVCIT-VCIWKGPPSA-T",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "Neomycin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:12.29;1:39:13.19",
        "pkb": "1:21:9.73;1:22:8.30;1:31:8.69;1:32:7.92;1:36:-3.95;1:39:-3.62;1:40:7.45;1:42:9.10",
        "smiles": "[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-aminooctane; 1-octanamine; Monoctylamine; N-Octylamine; N-octylamine; Octylamine; octan-1-amine; octylamine",
            "KEGG: C01740",
            "MetaCyc: CPD-19193"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 195.06,
        "deltagerr": 0.69,
        "formula": "C8H20N",
        "id": "cpd01199",
        "inchikey": "IOQPZZOEVPZRBK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Octylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:10.21",
        "smiles": "CCCCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pala",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-alpha-D-Glucopyranosyl-D-fructofuranose; 6-O-alpha-D-glucopyranosyl-D-fructofuranose; Isomaltulose; Palatinose; alpha-D-glucopyranose-(1->6)-beta-D-fructofuranose; beta-palatinose; palatinose",
            "BiGG: pala",
            "EcoCyc: CPD-230",
            "KEGG: C01742; G01241; G02169; G10037",
            "MetaCyc: CPD-230",
            "iYO844: pala"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.62,
        "deltagerr": 0.55,
        "formula": "C12H22O11",
        "id": "cpd01200",
        "inchikey": "PVXPPJIGRGXGCY-IPFGBZKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Palatinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.92;1:10:10.28;1:11:12.72;1:13:15.19;1:18:12.10;1:21:14.35;1:22:13.26;1:23:14.73",
        "pkb": "1:7:-3.69;1:10:-4.86;1:11:-4.03;1:13:-3.45;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paromamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Neomycin D; Paromamine; neomycin D; paromamine",
            "KEGG: C01743",
            "MetaCyc: CPD-14125"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 21.28,
        "deltagerr": 2.05,
        "formula": "C12H28N3O7",
        "id": "cpd01201",
        "inchikey": "JGSMDVGTXBPWIM-HKEUSBCWSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Paromamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.53;1:9:13.21;1:20:14.06;1:21:12.64;1:22:15.03",
        "pkb": "1:1:-3.44;1:8:9.32;1:9:-3.62;1:10:7.37;1:19:8.18;1:20:-3.51;1:21:-3.63;1:22:-2.98",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phloretate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Hydroxyphenyl)propionic acid; 3-(4-hydroxyphenyl)propaonate; 3-(4-hydroxyphenyl)propionate; 3-(p-hydroxyphenyl)propaonate; 3-(p-hydroxyphenyl)propionate; Phloretate; Phloretic acid; desaminotyrosine; phloretate",
            "KEGG: C01744",
            "MetaCyc: PHLORETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.1,
        "deltagerr": 0.67,
        "formula": "C9H9O3",
        "id": "cpd01202",
        "inchikey": "NMHMNPHRMNGLLB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Phloretate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:11:4.21",
        "pkb": "1:7:-5.96",
        "smiles": "O=C([O-])CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinosylvin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Stilbenediol; 3,5-stilbenediol; Pinosylvin; pinosylvin; trans-3,5-dihydroxystilbene",
            "KEGG: C01745",
            "MetaCyc: CPD-438",
            "PlantCyc: CPD-438"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.8,
        "deltagerr": 1.39,
        "formula": "C14H12O2",
        "id": "cpd01203",
        "inchikey": "YCVPRTHEGLPYPB-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Pinosylvin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.66;1:9:10.11",
        "pkb": "1:8:-6.18;1:9:-6.18",
        "smiles": "Oc1cc(O)cc(/C=C/c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Azacyclohexane; Hexahydropyridine; Piperidine; hexahydro-pyridine; piperidine",
            "CornCyc: PIPERIDINE",
            "KEGG: C01746",
            "MetaCyc: PIPERIDINE",
            "PlantCyc: PIPERIDINE",
            "SoyCyc: PIPERIDINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.58,
        "deltagerr": 2.12,
        "formula": "C5H12N",
        "id": "cpd01204",
        "inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.0,
        "name": "Piperidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:10.40",
        "smiles": "C1CC[NH2+]CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psychosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Galactosylsphingosine; O-Galactosylsphingosine; O-galactosylsphingosine; Psychosine; galactosylsphingosine; psychosine",
            "KEGG: C01747",
            "MetaCyc: PSYCHOSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 266.73,
        "deltagerr": 1.43,
        "formula": "C24H48NO7",
        "id": "cpd01205",
        "inchikey": "HHJTWTPUPVQKNA-PIIMIWFASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Psychosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.21;1:11:14.56;1:13:13.16;1:14:15.08;1:18:14.02",
        "pkb": "1:2:-4.39;1:4:-6.25;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98;1:16:9.12;1:18:-3.16",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyo",
        "abstract_compound": null,
        "aliases": [
            "Name: 1(5H)-phenazinone, 5-methyl-; 1-hydroxy-5-methylphenazin; 1-hydroxy-5-methylphenazin-5-ium; 5-methylphenazin-1(5H)-one; Pyocyanine; Reduced pyocyanine; Sanasin; Sanazin; pyocyanin; pyocyanine",
            "KEGG: C01748",
            "MetaCyc: CPD-12847",
            "iMO1056: pyo"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 145.61,
        "deltagerr": 2.05,
        "formula": "C13H11N2O",
        "id": "cpd01206",
        "inchikey": "YNCMLFHHXWETLD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Pyocyanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.30;1:12:9.97",
        "pkb": "1:3:-4.73;1:5:0.62;1:12:-6.08",
        "smiles": "C[n+]1c2ccccc2nc2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3-L-rhamnoside; Quercetin 3-O-alpha-L-rhamnopyranoside; Quercitrin; quercitrin",
            "KEGG: C01750",
            "MetaCyc: QUERCITRIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -299.33,
        "deltagerr": 3.39,
        "formula": "C21H19O11",
        "id": "cpd01207",
        "inchikey": "OXGUCUVFOIWWQJ-HQBVPOQASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Quercitrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.43;1:10:14.76;1:12:13.30;1:23:6.37;1:24:7.87;1:31:8.66;1:32:11.85",
        "pkb": "1:5:-4.38;1:7:-3.95;1:10:-3.68;1:12:-3.61;1:23:-7.70;1:24:-6.40;1:31:-6.74;1:32:-6.32",
        "smiles": "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resorcin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Benzenediol; 1,3-Dihydroxybenzene; 1,3-benzenediol; 1,3-dihydroxybenzene; Resorcin; Resorcinol; benzene-1,3-diol; m-Hydroquinone; resorcinol",
            "KEGG: C01751",
            "MetaCyc: CPD-623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.07,
        "deltagerr": 1.07,
        "formula": "C6H6O2",
        "id": "cpd01208",
        "inchikey": "GHMLBKRAJCXXBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Resorcin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.26;1:7:10.73",
        "pkb": "1:5:-5.66;1:7:-5.66",
        "smiles": "Oc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scopoletin",
        "abstract_compound": null,
        "aliases": [
            "Name: Scopoletin; scopoletin",
            "AraCyc: SCOPOLETIN",
            "BrachyCyc: SCOPOLETIN",
            "KEGG: C01752",
            "MaizeCyc: SCOPOLETIN",
            "MetaCyc: SCOPOLETIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.5,
        "deltagerr": 1.83,
        "formula": "C10H8O4",
        "id": "cpd01209",
        "inchikey": "RODXRVNMMDRFIK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Scopoletin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.26",
        "pkb": "1:11:-4.88;1:13:-6.35;1:14:-6.96",
        "smiles": "COc1cc2ccc(=O)oc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sitosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 22,23-dihydrostigmasterol; Sitosterol; beta-Sitosterol; beta-sitosterol; cinchol; cupreol; quebrachol; rhamnol; sitosterol",
            "AraCyc: CPD-4143",
            "BrachyCyc: CPD-4143",
            "ChlamyCyc: CPD-4143",
            "KEGG: C01753",
            "MetaCyc: CPD-4143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.0,
        "deltagerr": 6.92,
        "formula": "C29H50O",
        "id": "cpd01210",
        "inchikey": "KZJWDPNRJALLNS-VJSFXXLFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Sitosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.20",
        "pkb": "1:18:-1.40",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tcynt",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiocyanate; Thiocyanic acid; hydrogen thiocyanate; rhodanide; thiocyanate; thiocyanic acid",
            "AraCyc: HSCN",
            "BiGG: tcynt",
            "BrachyCyc: HSCN",
            "KEGG: C01755",
            "MetaCyc: HSCN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 22.2,
        "deltagerr": 5.69,
        "formula": "CNS",
        "id": "cpd01211",
        "inchikey": "ZMZDMBWJUHKJPS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Thiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:0.50",
        "pkb": "",
        "smiles": "N#C[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-dihydro-6H-purine-6-thione; 6-MP; 6-Mercaptopurine; 6-mercaptopurine; Mercaptopurine; Thiopurine; mercaptopurine",
            "AlgaGEM: S_6_45_Mercaptopurin_c",
            "AraGEM: S_6_45_Mercaptopurin_c",
            "BiGG: 6mpur",
            "KEGG: C01756; C02380",
            "MetaCyc: CPD-15916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.07,
        "deltagerr": 2.78,
        "formula": "C5H4N4S",
        "id": "cpd01212",
        "inchikey": "GLVAUDGFNGKCSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Thiopurine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.71;1:8:7.51",
        "pkb": "1:5:-8.67;1:6:2.19;1:7:-0.34",
        "smiles": "Sc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dioxo-hexanoic acid; Triacetate; triacetate",
            "KEGG: C01757",
            "MetaCyc: TRIACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.12,
        "deltagerr": 1.08,
        "formula": "C6H7O4",
        "id": "cpd01213",
        "inchikey": "MTLYRGWHJZKDFQ-VOERYJCWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Triacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:8.91;1:5:17.14;1:7:3.90",
        "pkb": "1:8:-7.23;1:9:-8.23",
        "smiles": "C/C(O)=C/C(O)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vistamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribostamycin; SF-733; Vistamycin; ribostamycin; vistamycin",
            "KEGG: C01759",
            "MetaCyc: CPD-14143",
            "iRS1563: M_C01759_p",
            "iRS1597: C01759_c"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 28.76,
        "deltagerr": 2.31,
        "formula": "C17H38N4O10",
        "id": "cpd01214",
        "inchikey": "NSKGQURZWSPSBC-VVPCINPTSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "Vistamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.19;1:16:12.97;1:29:13.83;1:30:14.52",
        "pkb": "1:15:-3.95;1:16:-3.68;1:18:9.67;1:19:8.85;1:28:8.18;1:29:-3.62;1:30:-3.51;1:31:7.57",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vomifoliol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-6-hydroxy-3-oxo-alpha-ionol; (4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one; (6S,9R)-6-Hydroxy-3-oxo-alpha-ionol; (6S,9R)-6-hydroxy-3-oxo-alpha-ionol; (6S,9R)-Vomifoliol; (6S,9R)-vomifoliol",
            "KEGG: C01760",
            "MetaCyc: --6-HYDROXY-3-OXO-ALPHA-IONOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.92,
        "deltagerr": 1.88,
        "formula": "C13H20O3",
        "id": "cpd01215",
        "inchikey": "KPQMCAKZRXOZLB-KOIHBYQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Vomifoliol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40;1:16:15.32",
        "pkb": "1:5:-3.49;1:14:-5.84;1:16:-2.67",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vomilenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vomilenine; vomilenine",
            "KEGG: C01761",
            "MetaCyc: VOMILENINE",
            "PlantCyc: VOMILENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H22N2O3",
        "id": "cpd01216",
        "inchikey": "BERYBAUEDCRDKM-XLOJXEPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Vomilenine",
        "notes": [
            "GC"
        ],
        "pka": "1:26:12.98",
        "pkb": "1:7:5.14;1:11:2.51;1:24:-7.10;1:26:-3.68",
        "smiles": "C/C=C1\\[C@H]2C[C@H]3C4=Nc5ccccc5C45C[C@@H](C2[C@H]5OC(C)=O)N3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xtsn",
        "abstract_compound": null,
        "aliases": [
            "Name: 9 beta-D-ribofuranosylxanthine; Xanthosine; xanthosine",
            "AraCyc: XANTHOSINE",
            "BiGG: xtsn",
            "BrachyCyc: XANTHOSINE",
            "KEGG: C01762",
            "MetaCyc: XANTHOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.68,
        "deltagerr": 0.85,
        "formula": "C10H12N4O6",
        "id": "cpd01217",
        "inchikey": "UBORTCNDUKBEOP-UUOKFMHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Xanthosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.16;1:12:9.03;1:17:12.46;1:19:13.89;1:20:14.78",
        "pkb": "1:7:0.10;1:10:-4.68;1:17:-3.85;1:19:-3.67;1:20:-2.98",
        "smiles": "O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "d-Borneol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Borneol; (+)-borneol; (1R,2S,4R)-(+)-Borneol; (1R,2S,4R)-(+)-borneol; Borneocamphor; Sumatra camphor; borneocamphor; d-Borneol; d-borneol; endo-2-Bornanol; endo-2-bornanol; sumatra camphor",
            "KEGG: C01765",
            "MetaCyc: CPD-1903",
            "PlantCyc: CPD-1903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.25,
        "deltagerr": 6.17,
        "formula": "C10H18O",
        "id": "cpd01218",
        "inchikey": "DTGKSKDOIYIVQL-SHTILUHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "d-Borneol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.60",
        "pkb": "1:10:-0.78",
        "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carvol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(R)-carvone; (-)-Carvone; (-)-carvone; (-)-p-mentha-6,8-dien-2-one; (4R)-Carvone; (4R)-carvone; (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one; R-(-)-carvone; levo-carvone",
            "KEGG: C01767",
            "MetaCyc: CPD-1089",
            "PlantCyc: CPD-1089",
            "RiceCyc: CPD-1089",
            "SorghumCyc: CPD-1089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.7,
        "deltagerr": 1.53,
        "formula": "C10H14O",
        "id": "cpd01220",
        "inchikey": "ULDHMXUKGWMISQ-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Carvol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.66",
        "smiles": "C=C(C)[C@@H]1CC=C(C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Acetoin",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8O2",
        "id": "cpd01221",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "(S)-Acetoin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "1,4-Lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Lactone; gamma-Butyrolactone",
            "KEGG: C01770"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.62,
        "deltagerr": 1.01,
        "formula": "C4H6O2",
        "id": "cpd01222",
        "inchikey": "YEJRWHAVMIAJKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "1,4-Lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.03",
        "smiles": "O=C1CCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Butenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-but-2-enoate; (E)-2-butenoate; 2-Butenoate; 2-Butenoic acid; 2-butenoate; 2-butenoic acid; 3-Methylacrylic acid; Crotonic acid; b-methylacrylic acid; beta-methylacrylic acid; crotonate; crotonic acid; trans-2-butenoic acid; trans-but-2-enoate",
            "KEGG: C01771",
            "MetaCyc: CROTONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.74,
        "deltagerr": 0.3,
        "formula": "C4H5O2",
        "id": "cpd01223",
        "inchikey": "LDHQCZJRKDOVOX-NSCUHMNNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.0,
        "name": "2-Butenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.71",
        "pkb": "",
        "smiles": "C/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Hydroxycinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Coumarate; 2-Coumaric acid; 2-Hydroxycinnamate; 2-coumarate; 2-hydroxycinnamate; o-Coumaric acid; o-coumarate; trans-2-Hydroxycinnamate; trans-2-Hydroxycinnamic acid; trans-2-hydroxycinnamate",
            "AraCyc: 2-COUMARATE",
            "BrachyCyc: 2-COUMARATE",
            "KEGG: C01772",
            "MaizeCyc: 2-COUMARATE",
            "MetaCyc: 2-COUMARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.09,
        "deltagerr": 0.74,
        "formula": "C9H7O3",
        "id": "cpd01224",
        "inchikey": "PMOWTIHVNWZYFI-AATRIKPKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "trans-2-Hydroxycinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.85;1:12:9.35",
        "pkb": "1:12:-6.04",
        "smiles": "O=C([O-])/C=C/c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aculeacin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Aculeacin A; Aculeacins; aculeacin A",
            "KEGG: C01776",
            "MetaCyc: CPD-13365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 270.23,
        "deltagerr": 6.26,
        "formula": "C51H82N8O17",
        "id": "cpd01225",
        "inchikey": "FBCLKBXYZRAXNA-PDIPHZEPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1051.0,
        "name": "Aculeacin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.46;1:12:13.67;1:14:11.74;1:32:11.02;1:47:11.41;1:51:12.48;1:56:12.09;1:59:13.04",
        "pkb": "1:7:-5.96;1:56:-3.78;1:59:-3.55",
        "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acylcholine; Choline ester",
            "KEGG: C01777; C02014"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO2R",
        "id": "cpd01226",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Acylcholine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-5.27",
        "smiles": "*C(=O)OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albendazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Albendazole; albendazole; methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate",
            "KEGG: C01779",
            "MetaCyc: ALBENDAZOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.01,
        "deltagerr": 1.95,
        "formula": "C12H15N3O2S",
        "id": "cpd01227",
        "inchikey": "HXHWSAZORRCQMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Albendazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.68;1:14:13.95",
        "pkb": "1:7:4.21;1:14:-1.80",
        "smiles": "CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: (11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al; 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al; Aldosterone; aldosterone",
            "BiGG: aldstrn",
            "KEGG: C01780",
            "MetaCyc: ALDOSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.36,
        "deltagerr": 6.82,
        "formula": "C21H28O5",
        "id": "cpd01228",
        "inchikey": "PQSUYGKTWSAVDQ-ZVIOFETBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Aldosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.92;1:18:18.52;1:19:13.82",
        "pkb": "1:11:-7.07;1:15:-8.07;1:16:-2.85;1:19:-3.30;1:26:-4.83",
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Arene oxide",
            "KEGG: C01782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.02,
        "deltagerr": 2.69,
        "formula": "C6H6O",
        "id": "cpd01229",
        "inchikey": "WDFZWSZNOFELJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "Arene oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.26",
        "smiles": "C1=CC2OC2C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arylmercury",
        "abstract_compound": null,
        "aliases": [
            "Name: Arylmercury",
            "KEGG: C01783"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5Hg",
        "id": "cpd01230",
        "inchikey": "BODKAQWWZBLGOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Arylmercury",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Hg+]c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzamidine; Benzenecarboxamidine",
            "KEGG: C01784"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.45,
        "deltagerr": 1.77,
        "formula": "C7H9N2",
        "id": "cpd01231",
        "inchikey": "PXXJHWLDUBFPOL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "Benzamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-9.63;1:8:11.53",
        "smiles": "NC(=[NH2+])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzenediol",
        "abstract_compound": null,
        "aliases": [
            "BiGG: catechol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6O2",
        "id": "cpd01232",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Benzenediol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CDP-abequose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-3,6-deoxy-D-xylo-hexose; CDP-3,6-dideoxy-D-galactose; CDP-3-deoxy-D-fucose; CDP-abequose; CDP-alpha-D-abequose; CDP-alpha-abequose",
            "BiGG: cdpabeq",
            "KEGG: C01788",
            "MetaCyc: CDP-ABEQUOSE",
            "iRR1083: cdpabe"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -398.34,
        "deltagerr": 1.27,
        "formula": "C15H23N3O14P2",
        "id": "cpd01233",
        "inchikey": "JHEDABDMLBOYRG-YGBYUOMUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "CDP-abequose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.48;1:14:13.91;1:20:3.11;1:24:1.70;1:30:13.26;1:34:14.47",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.33;1:14:-3.66;1:30:-3.54;1:34:-3.19",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Campesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24-methylcholest-5-en-3beta-ol; 24(R)-methylcholesterol; Campesterol; campesterin; campesterol; cholest 5-en-3-ol, 24-methyl; ergost-5-en-3beta-ol, (24R)-",
            "AraCyc: CPD-707",
            "BrachyCyc: CPD-707",
            "ChlamyCyc: CPD-707",
            "KEGG: C01789",
            "MetaCyc: CPD-707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.38,
        "deltagerr": 6.92,
        "formula": "C28H48O",
        "id": "cpd01234",
        "inchikey": "SGNBVLSWZMBQTH-PODYLUTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Campesterol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:18.20",
        "pkb": "1:22:-1.40",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kepone",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlordecone; Kepone; chlordecone",
            "KEGG: C01792",
            "MetaCyc: CHLORDECONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10Cl10O",
        "id": "cpd01235",
        "inchikey": "LHHGDZSESBACKH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "Kepone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-8.36",
        "smiles": "O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophyll",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophyll; chlorophyll",
            "BrachyCyc: CHLOROPHYLL",
            "ChlamyCyc: CHLOROPHYLL",
            "KEGG: C01793",
            "MaizeCyc: CHLOROPHYLL",
            "MetaCyc: CHLOROPHYLL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H69MgN4O5R",
        "id": "cpd01236",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 878.0,
        "name": "Chlorophyll",
        "notes": [
            "GC"
        ],
        "pka": "1:23:11.65",
        "pkb": "1:29:4.76;1:34:-8.40;1:39:-7.44;1:48:3.58;1:59:-6.83",
        "smiles": "*C1=C(CC)/C2=C/c3c(C)c4c5n3[Mg]n3/c(c(C)c(C=C)/c3=C/C1=N2)=C\\C1=N/C(=C\\5C(C(=O)OC)C4=O)[C@@H](CCC(=O)OC/C=C(\\C)CCCC(C)CCCC(C)CCCC(C)C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Choloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA; Choloyl-CoA; choloyl-CoA; cholyl-CoA",
            "BiGG: cholcoa",
            "KEGG: C01794",
            "MetaCyc: CPD-202",
            "PoplarCyc: CPD-202",
            "SoyCyc: CPD-202"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -865.07,
        "deltagerr": 8.06,
        "formula": "C45H70N7O20P3S",
        "id": "cpd01237",
        "inchikey": "ZKWNOTQHFKYUNU-JGCIYWTLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1154.0,
        "name": "Choloyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:3.27;1:53:12.61;1:56:0.92;1:57:5.94;1:71:0.83",
        "pkb": "1:53:-3.87;1:63:-1.06;1:65:4.89;1:67:-7.46",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Columbamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Columbamine; columbamine",
            "KEGG: C01795",
            "MetaCyc: COLUMBAMINE",
            "PlantCyc: COLUMBAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -5.65,
        "deltagerr": 3.54,
        "formula": "C20H20NO4",
        "id": "cpd01238",
        "inchikey": "YYFOFDHQVIODOQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Columbamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:9.55",
        "pkb": "1:16:-5.12;1:19:-4.44;1:21:-5.48;1:23:-4.95",
        "smiles": "COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Erythrose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Erythrose; D-erythro-tetrose; D-erythrose",
            "BrachyCyc: ERYTHROSE",
            "ChlamyCyc: ERYTHROSE",
            "EcoCyc: ERYTHROSE",
            "KEGG: C01796",
            "MetaCyc: ERYTHROSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.36,
        "deltagerr": 0.24,
        "formula": "C4H8O4",
        "id": "cpd01239",
        "inchikey": "YTBSYETUWUMLBZ-IUYQGCFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "D-Erythrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.05;1:6:14.46;1:8:11.32",
        "pkb": "1:4:-3.94;1:6:-3.56;1:7:-4.35;1:8:-4.39",
        "smiles": "O=C[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucoside",
            "AlgaGEM: S_D_45_Glucoside_c",
            "AraGEM: S_D_45_Glucoside_c",
            "KEGG: C01798",
            "Maize_C4GEM: S_D_45_Glucoside_c",
            "iRS1563: M_C01798_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd01240",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Norvaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminovaleric acid; D-2-Aminopentanoic acid; D-2-Aminovaleric acid; D-Norvaline; DL-2-Aminopentanoic acid; DL-norvaline; Pentanoic acid, 2-amino-, (S)-; Valeric acid, 2-amino-, DL-; alpha-DL-Aminopentanoic acid; alpha-amino-N-valerate; alpha-amino-N-valeric acid",
            "EcoCyc: CPD0-1950",
            "KEGG: C01799",
            "MetaCyc: CPD0-1950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.25,
        "deltagerr": 0.35,
        "formula": "C5H11NO2",
        "id": "cpd01241",
        "inchikey": "SNDPXSYFESPGGJ-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "D-Norvaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.71",
        "pkb": "1:8:9.53",
        "smiles": "CCC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "drib",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxyribose; 2-Deoxy-D-erythro-pentose; 2-Deoxy-D-ribose; 2-Deoxy-beta-D-erythro-pentose; 2-deoxy-D-erythro-pentose; 2-deoxy-D-ribose; 2-deoxyribose; Deoxyribose; Thyminose; deoxyribose",
            "BiGG: drib",
            "BrachyCyc: 2-DEOXYRIBOSE",
            "EcoCyc: 2-DEOXYRIBOSE",
            "KEGG: C01801",
            "MetaCyc: 2-DEOXYRIBOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.23,
        "deltagerr": 0.22,
        "formula": "C5H10O4",
        "id": "cpd01242",
        "inchikey": "ASJSAQIRZKANQN-CRCLSJGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Thyminose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.97;1:8:14.81;1:9:12.36",
        "pkb": "1:3:-4.37;1:6:-3.26;1:8:-2.98;1:9:-3.95",
        "smiles": "O=CC[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desmosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-Dehydrocholesterol; 24-dehydrocholesterol; Cholesta-5,24-dien-3beta-ol; Desmosterol; delta5,24-cholestadien-3-beta-ol; desmesterol; desmosterol",
            "AraCyc: DESMOSTEROL-CPD",
            "BiGG: dsmsterol",
            "BrachyCyc: DESMOSTEROL-CPD",
            "KEGG: C01802",
            "MetaCyc: DESMOSTEROL-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.37,
        "deltagerr": 6.91,
        "formula": "C27H44O",
        "id": "cpd01243",
        "inchikey": "AVSXSVCZWQODGV-DPAQBDIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Desmosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20",
        "pkb": "1:25:-1.40",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Discadenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3-Amino-3-carboxypropyl)-N6-(delta2-isopentenyl)-adenine; Discadenine; discadenine",
            "KEGG: C01804",
            "MetaCyc: DISCADENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.63,
        "deltagerr": 2.86,
        "formula": "C14H20N6O2",
        "id": "cpd01244",
        "inchikey": "KGVAAXZLUAKZEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Discadenine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.29;1:17:0.63",
        "pkb": "1:4:-2.09;1:10:3.95;1:11:-7.87;1:16:9.48",
        "smiles": "CC(C)=CCNc1ncn(CCC([NH3+])C(=O)[O-])c2ncnc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GTP-gamma-S",
        "abstract_compound": null,
        "aliases": [
            "Name: GTP-gamma-S",
            "KEGG: C01806"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O13P3S",
        "id": "cpd01245",
        "inchikey": "XOFLBQFBSOEHOG-UUOKFMHZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "GTP-gamma-S",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:15:10.16;1:19:13.98;1:23:3.05;1:27:1.04;1:30:1.80;1:31:6.13",
        "pkb": "1:6:-0.37;1:14:-3.85;1:19:-3.67",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mucic acid",
        "abstract_compound": null,
        "aliases": [
            "BiGG: galct__D"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O8",
        "id": "cpd01246",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Mucic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gluam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-deoxy-glucose; Glucosamine",
            "iIN800: gluam"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14NO5",
        "id": "cpd01247",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Glucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Haloacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Haloacetate",
            "KEGG: C01812"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O2R",
        "id": "cpd01248",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Haloacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:4.61",
        "pkb": "",
        "smiles": "*CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haloperidol",
        "abstract_compound": null,
        "aliases": [
            "Name: Haloperidol",
            "KEGG: C01814"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 195.18,
        "deltagerr": 2.42,
        "formula": "C21H24ClFNO2",
        "id": "cpd01249",
        "inchikey": "LNEPOXFFQSENCJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Haloperidol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.62;1:26:13.96",
        "pkb": "1:4:8.05;1:19:-7.59;1:26:-3.25",
        "smiles": "O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptadecane; heptadecane",
            "BrachyCyc: HEPTADECANE-CPD",
            "KEGG: C01816",
            "MaizeCyc: HEPTADECANE-CPD",
            "MetaCyc: HEPTADECANE-CPD",
            "RiceCyc: HEPTADECANE-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 370.56,
        "deltagerr": 1.46,
        "formula": "C17H36",
        "id": "cpd01250",
        "inchikey": "NDJKXXJCMXVBJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Heptadecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homocystine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dithiobis(2-aminobutyric acid); Homocystine; L,L-homocystine; L-Homocystine; homocystine",
            "KEGG: C01817",
            "MetaCyc: HOMOCYSTINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.37,
        "deltagerr": 1.36,
        "formula": "C8H16N2O4S2",
        "id": "cpd01251",
        "inchikey": "ZTVZLYBCZNMWCF-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Homocystine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.80;1:15:2.40",
        "pkb": "1:12:9.80;1:14:9.20",
        "smiles": "[NH3+][C@@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hyponitrite",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyponitrite; Hyponitrous acid; hyponitrite; hyponitrous acid",
            "KEGG: C01818",
            "MetaCyc: CPD-1541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.8,
        "deltagerr": 6.33,
        "formula": "H2N2O2",
        "id": "cpd01252",
        "inchikey": "NFMHSPWHNQRFNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Hyponitrite",
        "notes": [
            "GC"
        ],
        "pka": "1:3:11.72;1:4:17.18",
        "pkb": "1:1:-5.38;1:2:-9.49",
        "smiles": "O/N=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indoleamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Indolamine; Indoleamine",
            "KEGG: C01819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.09,
        "deltagerr": 1.2,
        "formula": "C8H8N2",
        "id": "cpd01253",
        "inchikey": "TXQAZWIBPGKHOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Indoleamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.16",
        "pkb": "1:10:-0.08",
        "smiles": "Nc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoorientin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6C-hexosyl-flavone; C-hexosyl-luteolin; Homoorientin; Isoorientin",
            "KEGG: C01821",
            "MetaCyc: CPD-12657",
            "PlantCyc: CPD-12657"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -313.58,
        "deltagerr": 3.48,
        "formula": "C21H19O11",
        "id": "cpd01254",
        "inchikey": "ODBRNZZJSYPIDI-VJXVFPJBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Isoorientin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.71;1:14:6.14;1:20:8.75;1:21:12.02;1:28:14.48;1:30:13.50;1:31:12.70;1:32:15.09",
        "pkb": "1:12:-6.48;1:14:-7.79;1:20:-6.72;1:21:-6.32;1:28:-3.65;1:30:-3.70;1:31:-3.64;1:32:-2.98",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanamycin A; kanamycin A",
            "KEGG: C01822",
            "MetaCyc: CPD-4821"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10.94,
        "deltagerr": 2.35,
        "formula": "C18H40N4O11",
        "id": "cpd01255",
        "inchikey": "SBUJHOSQTJFQJX-NOAMYHISSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Kanamycin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.11;1:27:12.75;1:32:13.36;1:33:14.75",
        "pkb": "1:9:8.48;1:10:-3.95;1:17:8.98;1:18:9.54;1:27:-3.78;1:30:7.54;1:32:-3.68;1:33:-3.63",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanamycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanamycin C; kanamycin C",
            "KEGG: C01823",
            "MetaCyc: CPD-4823"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 13.07,
        "deltagerr": 2.38,
        "formula": "C18H40N4O11",
        "id": "cpd01256",
        "inchikey": "WZDRWYJKESFZMB-FQSMHNGLSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Kanamycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.40;1:27:12.43;1:32:14.41;1:33:12.92",
        "pkb": "1:10:7.46;1:17:9.47;1:18:8.80;1:19:-3.63;1:27:-3.78;1:30:8.13;1:32:-3.51;1:33:-3.63",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Galactopyranose; L-Galactose; alpha-L-galactopyranose; alpha-L-galactose",
            "AlgaGEM: S_L_45_Galactose_c",
            "AraGEM: S_L_45_Galactose_c",
            "DF_Athaliana: L-GALACTOSE",
            "KEGG: C01825",
            "MetaCyc: CPD-13428; L-Galactopyranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd01257",
        "inchikey": "WQZGKKKJIJFFOK-DHVFOXMCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Norvaline",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Aminopentanoic acid; L-(+)-2-aminovaleric acid; L-2-Aminopentanoic acid; L-2-Aminovaleric acid; L-2-aminopentanoate; L-2-aminopentanoic acid; L-Norvaline; L-norvaline; a-amino-N-valeric acid; norvaline",
            "AraCyc: L-2-AMINOPENTANOIC-ACID",
            "EcoCyc: L-2-AMINOPENTANOIC-ACID",
            "KEGG: C01826",
            "MetaCyc: L-2-AMINOPENTANOIC-ACID",
            "PlantCyc: L-2-AMINOPENTANOIC-ACID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.25,
        "deltagerr": 0.35,
        "formula": "C5H11NO2",
        "id": "cpd01258",
        "inchikey": "SNDPXSYFESPGGJ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "L-Norvaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.71",
        "pkb": "1:8:9.53",
        "smiles": "CCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T4",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid; 3,5,3'5'-Tetraiodo-L-thyronine; DL-thyroxine; L-Thyroxine; Levothyroxin; O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine; O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine; T4; Thx; Thyroxine; thyroxine",
            "BiGG: thyox__L",
            "CornCyc: THRYROXINE",
            "KEGG: C01829",
            "MetaCyc: THRYROXINE",
            "PlantCyc: THRYROXINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.63,
        "deltagerr": 5.68,
        "formula": "C15H11I4NO4",
        "id": "cpd01259",
        "inchikey": "XUIIKFGFIJCVMT-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 777.0,
        "name": "T4",
        "notes": [
            "GC"
        ],
        "pka": "1:17:7.43;1:23:0.27",
        "pkb": "1:2:-3.79;1:17:-6.92;1:22:9.43",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ddcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecanoyl-CoA; Dodecanoyl-CoA (n-C12:0CoA); Lauroyl coenzyme A; Lauroyl-CoA; ddcoa; dodecanoyl-CoA; dodecanoyl-CoA (n-C12:0CoA); lauroyl coenzyme A; lauroyl-CoA",
            "AraCyc: LAUROYLCOA-CPD",
            "BiGG: ddcacoa",
            "BrachyCyc: LAUROYLCOA-CPD",
            "KEGG: C01832",
            "MetaCyc: LAUROYLCOA-CPD"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -230.65,
        "deltagerr": 2.24,
        "formula": "C33H54N7O17P3S",
        "id": "cpd01260",
        "inchikey": "YMCXGHLSVALICC-GMHMEAMDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.0,
        "name": "Lauroyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leu-Gly-Pro",
        "abstract_compound": null,
        "aliases": [
            "Name: Leu-Gly-Pro",
            "KEGG: C01833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.7,
        "deltagerr": 1.68,
        "formula": "C13H23N3O4",
        "id": "cpd01261",
        "inchikey": "YFBBUHJJUXXZOF-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Leu-Gly-Pro",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.45;1:10:18.63;1:11:12.86",
        "pkb": "1:16:-4.84;1:17:-3.73;1:18:8.13",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malttr",
        "abstract_compound": null,
        "aliases": [
            "Name: Amylotriose; Maltotriose; alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose; amylotriose; glycopeptide 3; maltotriose",
            "AraCyc: MALTOTRIOSE",
            "BiGG: malttr",
            "BrachyCyc: MALTOTRIOSE",
            "KEGG: C01835; G00280",
            "MetaCyc: MALTOTRIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd01262",
        "inchikey": "FYGDTMLNYKFZSV-DZOUCCHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Amylotriose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.91;1:14:11.96;1:18:12.41;1:22:14.33;1:25:12.86;1:30:13.30;1:33:13.83;1:34:11.22",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:22:-3.68;1:25:-3.65;1:30:-3.69;1:33:-3.94;1:34:-4.39",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitroethane; nitroethane",
            "KEGG: C01837",
            "MetaCyc: CPD-12077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5NO2",
        "id": "cpd01263",
        "inchikey": "MCSAJNNLRCFZED-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Nitroethane",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.24",
        "pkb": "",
        "smiles": "CC[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ocdcal",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecanal; octadecanal",
            "BiGG: ocdcal",
            "BrachyCyc: CPD-55",
            "KEGG: C01838",
            "MaizeCyc: CPD-55",
            "MetaCyc: CPD-55"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 343.94,
        "deltagerr": 1.51,
        "formula": "C18H36O",
        "id": "cpd01264",
        "inchikey": "FWWQKRXKHIRPJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Octadecanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.93",
        "pkb": "1:19:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orsellinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-6-methylbenzoate; 2,4-Dihydroxy-6-methylbenzoic acid; 2,4-dihydroxy-6-methylbenzoate; 2,4-dihydroxy-6-methylbenzoic acid; 4,6-Dihydroxy-o-toluic acid; 4,6-dihydroxy-o-toluic acid; Orsellinate; o-Orsellinic acid; o-orsellinic acid; orsellinate",
            "KEGG: C01839",
            "MetaCyc: CPD-47"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.0,
        "deltagerr": 1.09,
        "formula": "C8H7O4",
        "id": "cpd01265",
        "inchikey": "AMKYESDOVDKZKV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Orsellinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.52;1:9:2.99;1:12:9.92",
        "pkb": "1:8:-6.00;1:12:-5.77",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalenene",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentalenene; cyclopenta[c]pentalene; pentalenene",
            "KEGG: C01841",
            "MetaCyc: CPD-1763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd01266",
        "inchikey": "YGIVIHRLDOVJLL-PEGDAGBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Pentalenene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC2CC(C)(C)CC23C1CC[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valeramide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentanamide; Valeramide; pentanamide",
            "KEGG: C01842",
            "MetaCyc: CPD-586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.84,
        "deltagerr": 0.54,
        "formula": "C5H11NO",
        "id": "cpd01267",
        "inchikey": "IPWFJLQDVFKJDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "Valeramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.03",
        "pkb": "1:5:-1.38",
        "smiles": "CCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pravastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pravastatin",
            "KEGG: C01844"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -208.11,
        "deltagerr": 2.0,
        "formula": "C23H35O7",
        "id": "cpd01268",
        "inchikey": "TUZYXOIXSAXUGO-PZAWKZKUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Pravastatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.53;1:21:15.08;1:27:15.66;1:29:4.21",
        "pkb": "1:17:-2.89;1:19:-7.08;1:21:-2.72;1:27:-2.84",
        "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ppoh",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propanol; 2-hydroxypropane; 2-propanol; Isopropanol; Isopropyl alcohol; Propan-2-ol; iso-propylalcohol; isopropanol; propan-2-ol",
            "BiGG: 2ppoh",
            "KEGG: C01845",
            "MetaCyc: ISO-PROPANOL",
            "RiceCyc: ISO-PROPANOL",
            "SorghumCyc: ISO-PROPANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.77,
        "deltagerr": 0.51,
        "formula": "C3H8O",
        "id": "cpd01269",
        "inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "2-Propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.26",
        "pkb": "1:4:-1.81",
        "smiles": "CC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fmnh2",
        "abstract_compound": null,
        "aliases": [
            "Name: FMNH2; Reduced FMN; ReducedFMN; reduced FMN; reduced flavin mononucleotide",
            "BiGG: fmnh2",
            "EcoCyc: FMNH2",
            "KEGG: C01847",
            "MaizeCyc: FMNH2",
            "MetaCyc: FMNH2"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.59,
        "deltagerr": 2.04,
        "formula": "C17H21N4O9P",
        "id": "cpd01270",
        "inchikey": "YTNIXZGTHTVJBW-SCRDCRAPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "FMNH2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.21;1:3:11.79;1:25:15.15;1:26:14.07;1:27:12.92;1:29:1.50;1:31:6.51",
        "pkb": "1:7:-0.52;1:25:-3.36;1:26:-3.54;1:27:-3.62",
        "smiles": "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c1[nH]c(=O)[nH]c(=O)c1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-(carboxymethyl)rifamycin; Rifamycin B; rifamycin B; rifamycin-B",
            "KEGG: C01848",
            "MetaCyc: RIFAMYCIN-B"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -351.37,
        "deltagerr": 3.91,
        "formula": "C39H48NO14",
        "id": "cpd01271",
        "inchikey": "SQTCRTQCPJICLD-LILCBVIRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 753.0,
        "name": "Rifamycin B",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.11;1:26:14.09;1:38:3.02;1:48:14.59;1:52:8.68;1:53:7.09",
        "pkb": "1:16:-2.99;1:23:-1.08;1:48:-3.00;1:52:-6.70;1:53:-6.87",
        "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)[O-])c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin O",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin O; rifamycin-O",
            "KEGG: C01849",
            "MetaCyc: RIFAMYCIN-O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -338.73,
        "deltagerr": 5.17,
        "formula": "C39H47NO14",
        "id": "cpd01272",
        "inchikey": "RAFHKEAPVIWLJC-DJNHLETISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 753.0,
        "name": "Rifamycin O",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.96;1:30:12.85;1:46:14.27;1:52:7.00",
        "pkb": "1:4:-4.61;1:20:-2.99;1:27:-3.26;1:35:-5.20;1:40:-4.04;1:46:-3.00;1:52:-6.37",
        "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2(C=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rosmarinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoate; Rosmarinate; Rosmarinic acid; rosmarinate; rosmarinic acid; rosmary acid",
            "AraCyc: CPD-6981",
            "BrachyCyc: CPD-6981",
            "CornCyc: CPD-6981",
            "KEGG: C01850",
            "MetaCyc: CPD-6981"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.44,
        "deltagerr": 2.2,
        "formula": "C18H15O8",
        "id": "cpd01273",
        "inchikey": "DOUMFZQKYFQNTF-WUTVXBCWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Rosmarinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.37;1:8:9.55;1:17:3.13;1:25:8.94;1:26:12.98",
        "pkb": "1:7:-6.28;1:8:-6.30;1:13:-6.84;1:25:-6.30;1:26:-6.29",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scopolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Hyoscine; (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate; Scopolamine; beldavrin; hyoscine; hyosol; scopamin; scopolamine",
            "KEGG: C01851",
            "MetaCyc: SCOPOLAMINE",
            "PlantCyc: SCOPOLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO4",
        "id": "cpd01274",
        "inchikey": "STECJAGHUSJQJN-FWXGHANASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Scopolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.15",
        "pkb": "1:4:-8.93;1:6:6.95;1:13:-7.24;1:22:-2.74",
        "smiles": "C[NH+]1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secologanin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Secologanin; (-)-secologanin; Secologanin; secologanin",
            "AraCyc: SECOLOGANIN-CPD",
            "BrachyCyc: SECOLOGANIN-CPD",
            "ChlamyCyc: SECOLOGANIN-CPD",
            "KEGG: C01852",
            "MetaCyc: SECOLOGANIN-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.57,
        "deltagerr": 1.4,
        "formula": "C17H24O10",
        "id": "cpd01275",
        "inchikey": "CSKKDSFETGLMSB-NRZPKYKESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Secologanin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.37;1:22:12.21;1:25:14.41;1:26:13.20;1:27:15.01",
        "pkb": "1:7:-4.75;1:8:-5.31;1:17:-4.09;1:22:-3.95;1:25:-3.68;1:26:-3.65;1:27:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stipitatate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dihydroxy-5-oxo-1,3,6-cycloheptatriene-1-carboxylic acid; Stipitatate; Stipitatic acid; stipitatate",
            "KEGG: C01853",
            "MetaCyc: STIPIT-CPD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.95,
        "deltagerr": 1.4,
        "formula": "C8H5O5",
        "id": "cpd01276",
        "inchikey": "ANEBWDNUQVPSJT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Stipitatate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.52;1:10:12.82;1:12:8.71",
        "pkb": "1:10:-3.60;1:12:-5.92;1:13:-1.32",
        "smiles": "O=C([O-])c1cc(O)cc(=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptamine; streptamine",
            "KEGG: C01854",
            "MetaCyc: CPD-10147"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -149.46,
        "deltagerr": 1.44,
        "formula": "C6H16N2O4",
        "id": "cpd01277",
        "inchikey": "ANLMVXSIPASBFL-XGNJAFTASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Streptamine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.80;1:8:14.27;1:11:15.12;1:12:13.65",
        "pkb": "1:4:6.87;1:6:-3.30;1:8:-3.47;1:10:8.62;1:11:-3.62;1:12:-3.47",
        "smiles": "[NH3+][C@H]1C(O)[C@@H]([NH3+])[C@H](O)C(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxiphyllin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile; (R)-4-Hydroxymandelonitrile beta-D-glucoside; (R)-4-hydroxymandelonitrile beta-D-glucoside; (R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile; Taxiphyllin; taxiphyllin",
            "AraCyc: CPD-1103",
            "CornCyc: CPD-1103",
            "KEGG: C01855",
            "MetaCyc: CPD-1103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.28,
        "deltagerr": 5.24,
        "formula": "C14H17NO7",
        "id": "cpd01278",
        "inchikey": "NVLTYOJHPBMILU-GMDXDWKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Taxiphyllin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.41;1:8:12.21;1:13:14.35;1:17:13.20;1:18:14.86;1:22:9.46",
        "pkb": "1:2:-5.01;1:3:-4.14;1:8:-3.95;1:13:-3.68;1:17:-3.65;1:18:-2.98;1:22:-5.96",
        "smiles": "N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioacetate; Thioacetic acid; thioacetate",
            "KEGG: C01857",
            "MetaCyc: CPD-435"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.35,
        "deltagerr": 2.86,
        "formula": "C2H3OS",
        "id": "cpd01279",
        "inchikey": "DUYAAUVXQSMXQP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Thioacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:0.62",
        "pkb": "",
        "smiles": "CC(=O)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichodiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichodiene; trichodiene",
            "KEGG: C01860",
            "MetaCyc: TRICHODIENE-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 270.63,
        "deltagerr": 3.15,
        "formula": "C15H24",
        "id": "cpd01280",
        "inchikey": "YFLSTROSSKYYNK-CABCVRRESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Trichodiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC[C@]1(C)[C@]1(C)CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trithionate",
        "abstract_compound": null,
        "aliases": [
            "Name: (O3S.S.SO3)2-; S3O6; Trithionate; trithionate",
            "BiGG: tton",
            "EcoCyc: CPD-552",
            "KEGG: C01861",
            "MetaCyc: CPD-552",
            "iRR1083: tton"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.0,
        "deltagerr": 0.5,
        "formula": "O6S3",
        "id": "cpd01281",
        "inchikey": "KRURGYOKPVLRHQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Trithionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-3.10;1:9:-2.21",
        "pkb": "",
        "smiles": "O=S(=O)([O-])SS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthoaphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthoaphin; Xanthoaphin fb; xanthoaphin",
            "KEGG: C01863",
            "MetaCyc: XANTHOAPHIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O10",
        "id": "cpd01282",
        "inchikey": "HNUPXDLGAHSVEQ-YSPTYUJLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "Xanthoaphin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.69;1:18:10.96;1:23:15.30;1:24:11.56;1:25:7.56;1:34:8.16",
        "pkb": "1:18:-4.44;1:24:-4.44;1:25:-5.74;1:29:-3.91;1:34:-5.74;1:38:-4.52",
        "smiles": "C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c(O)c5c6c7c8c9c(c(O)c1c2c9c3c47)C(=O)C[C@]8(O)O[C@@H]6[C@@H](C)O[C@@H]5C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxsalen",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Methoxyfuranocoumarin; 8-Methoxypsoralen; Methoxsalen; O-Methylxanthotoxol; Xanthotoxin; methoxsalen; xanthotoxin",
            "KEGG: C01864",
            "MetaCyc: CPD-13042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.97,
        "deltagerr": 3.06,
        "formula": "C12H8O4",
        "id": "cpd01283",
        "inchikey": "QXKHYNVANLEOEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Methoxsalen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-2.93;1:14:-7.04;1:15:-5.08",
        "smiles": "COc1c2occc2cc2ccc(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zopolrestat",
        "abstract_compound": null,
        "aliases": [
            "Name: Zopolrestat",
            "KEGG: C01865"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H11F3N3O3S",
        "id": "cpd01284",
        "inchikey": "BCSVCWVQNOXFGL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Zopolrestat",
        "notes": [
            "GC"
        ],
        "pka": "1:15:3.97",
        "pkb": "1:7:-3.27;1:18:2.31",
        "smiles": "O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Sabinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Sabinone; (+)-sabinone",
            "KEGG: C01868",
            "MetaCyc: -SABINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.57,
        "deltagerr": 4.17,
        "formula": "C10H14O",
        "id": "cpd01285",
        "inchikey": "PBLWMCQDAGOTPV-SCZZXKLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(+)-Sabinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-5.01",
        "smiles": "C=C1C(=O)C[C@]2(C(C)C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Sympatol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Sympatol; (-)-Synephrine; (R)-Synephrine; (R)-synephrine; 1-(4-hydroxyphenyl)-2-(methylamino)ethanol; 1-(4-hydroxyphenyl)-2-methylaminoethanol; 4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol; beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol; oxedrine; sympatol",
            "KEGG: C01869",
            "MetaCyc: 1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 82.65,
        "deltagerr": 1.24,
        "formula": "C9H14NO2",
        "id": "cpd01286",
        "inchikey": "YRCWQPVGYLYSOX-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(-)-Sympatol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.27;1:12:9.76",
        "pkb": "1:6:-3.18;1:9:9.15;1:12:-5.96",
        "smiles": "C[NH2+]C[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Vicianin",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Vicianin; R-vicianin; Vicianin; [mandelonitrile beta-vicianoside (6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside)]",
            "KEGG: C01870",
            "MetaCyc: R-VICIANIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -274.06,
        "deltagerr": 5.76,
        "formula": "C19H25NO10",
        "id": "cpd01287",
        "inchikey": "YYYCJNDALLBNEG-GNRUMFBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "(R)-Vicianin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.26;1:8:12.46;1:13:14.79;1:14:13.06;1:28:14.35;1:29:13.57;1:30:11.93",
        "pkb": "1:8:-3.95;1:13:-3.68;1:14:-3.65;1:23:-4.35;1:28:-3.67;1:29:-3.53;1:30:-3.95",
        "smiles": "N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Dithiane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dithiane",
            "KEGG: C01871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.16,
        "deltagerr": 1.72,
        "formula": "C4H8S2",
        "id": "cpd01288",
        "inchikey": "LOZWAPSEEHRYPG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "1,4-Dithiane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1CSCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Iodophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Iodophenol; 2-iodophenol",
            "KEGG: C01874",
            "MetaCyc: 2-IODOPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.67,
        "deltagerr": 1.14,
        "formula": "C6H5IO",
        "id": "cpd01289",
        "inchikey": "KQDJTBPASNJQFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "2-Iodophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.41",
        "pkb": "1:4:-6.46",
        "smiles": "Oc1ccccc1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Undecanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hendecanone; 2-Undecanone; 2-undecanone; Methyl nonyl ketone; Undecan-2-one",
            "KEGG: C01875",
            "MetaCyc: 2-UNDECANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 194.44,
        "deltagerr": 0.83,
        "formula": "C11H22O",
        "id": "cpd01290",
        "inchikey": "KYWIYKKSMDLRDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-Undecanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:19.64",
        "pkb": "1:10:-7.27",
        "smiles": "CCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxosteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxosteroid",
            "KEGG: C01876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.98,
        "deltagerr": 7.26,
        "formula": "C19H30O",
        "id": "cpd01291",
        "inchikey": "VMNRNUNYBVFVQI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "3-Oxosteroid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-7.35",
        "smiles": "CC12CCCC1C1CCC3CC(=O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Oxoproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Oxo-L-proline; 4-Oxoproline; 4-oxoproline; 4-oxopyrrolidine-2-carboxylic acid",
            "KEGG: C01877",
            "MetaCyc: 4-OXOPROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.03,
        "deltagerr": 2.06,
        "formula": "C5H7NO3",
        "id": "cpd01292",
        "inchikey": "HFXAFXVXPMUQCQ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "4-Oxoproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.89;1:7:2.48",
        "pkb": "1:3:6.80;1:9:-8.44",
        "smiles": "O=C1C[NH2+][C@H](C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5oxpro",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Oxo-L-proline; 5-Oxoproline; 5-Pyrrolidone-2-carboxylic acid; 5-oxo-L-proline; 5-oxoproline; 5-pyrrolidone-2-carboxylic acid; L-5-Pyrrolidone-2-carboxylic acid; L-5-pyrrolidone-2-carboxylic acid; L-Pyroglutamic acid; L-pyroglutamate; L-pyroglutamic acid; Pidolic acid; Pyroglutamate; Pyroglutamic acid; pidolic acid; pyroglutamate; pyroglutamic acid; pyrrolidone-COO; pyrrolidone-carboxylate",
            "AraCyc: 5-OXOPROLINE",
            "BiGG: 5oxpro",
            "BrachyCyc: 5-OXOPROLINE",
            "KEGG: C01879",
            "MetaCyc: 5-OXOPROLINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.57,
        "deltagerr": 0.7,
        "formula": "C5H6NO3",
        "id": "cpd01293",
        "inchikey": "ODHCTXKNWHHXJC-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "5-Oxoproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.76;1:7:3.61",
        "pkb": "1:9:-2.22",
        "smiles": "O=C1CC[C@@H](C(=O)[O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxepanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Oxa-2-oxocycloheptane; 1-oxa-2-oxocycloheptane; 2-Oxepanone; 6-Hexanolide; 6-hexanolide; Hexano-6-lactone; epsilon-Caprolactone; epsilon-caprolactone; hexano-6-lactone",
            "AlgaGEM: S_6_45_Hexanolide_c",
            "KEGG: C01880",
            "MetaCyc: CPD-101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.71,
        "deltagerr": 1.4,
        "formula": "C6H10O2",
        "id": "cpd01294",
        "inchikey": "PAPBSGBWRJIAAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "2-Oxepanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.03",
        "smiles": "O=C1CCCCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Oxosteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Oxosteroid",
            "KEGG: C01881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.98,
        "deltagerr": 7.26,
        "formula": "C19H30O",
        "id": "cpd01295",
        "inchikey": "YNUYWCOVJOACSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "7-Oxosteroid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-7.43",
        "smiles": "CC12CCCC1C1C(=O)CC3CCCCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP-D-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: C01882",
            "KEGG: C01882"
        ],
        "charge": -2,
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        "deltagerr": 3.8,
        "formula": "C15H21N5O14P2",
        "id": "cpd01296",
        "inchikey": "SDMADEZQMYCSNO-KEOHHSTQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "ADP-D-ribose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.75;1:22:2.19;1:26:1.73;1:33:12.11;1:35:13.93",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:33:-3.96;1:35:-3.68",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyceride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acylglycerol; 1-Monoacylglycerol; Glyceride; Monoacylglycerol; Monoglyceride",
            "AlgaGEM: S_1_45_Acylglycerol_c",
            "KEGG: C01885",
            "iRS1563: M_C01885_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7O4R",
        "id": "cpd01297",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Glyceride",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.62;1:6:15.56",
        "pkb": "1:4:-3.38;1:6:-2.97;1:8:-5.26",
        "smiles": "*C(=O)OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aact",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-2-propanone; Aminoacetone; aminoacetone",
            "AraCyc: AMINO-ACETONE",
            "BiGG: aact",
            "BrachyCyc: AMINO-ACETONE",
            "KEGG: C01888",
            "MetaCyc: AMINO-ACETONE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 40.01,
        "deltagerr": 0.36,
        "formula": "C3H8NO",
        "id": "cpd01298",
        "inchikey": "BCDGQXUMWHRQCB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Aminoacetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.30",
        "pkb": "1:4:-7.84;1:5:7.84",
        "smiles": "CC(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aralkylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aralkylamine; Arylalkylamine",
            "KEGG: C01890"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd01299",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Aralkylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asparagusate",
        "abstract_compound": null,
        "aliases": [
            "Name: Asparagusate; Asparagusic acid; asparagusate",
            "KEGG: C01892",
            "MetaCyc: ASPARAGUSATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.95,
        "deltagerr": 1.67,
        "formula": "C4H5O2S2",
        "id": "cpd01300",
        "inchikey": "AYGMEFRECNWRJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Asparagusate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.98",
        "pkb": "",
        "smiles": "O=C([O-])C1CSSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biotin amide",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin amide; biotin amide",
            "KEGG: C01893",
            "MetaCyc: CPD-574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.58,
        "deltagerr": 2.37,
        "formula": "C10H17N3O2S",
        "id": "cpd01301",
        "inchikey": "XFLVBMBRLSCJAI-ZKWXMUAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Biotin amide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.60;1:15:16.18",
        "pkb": "1:11:-1.99;1:16:-1.26",
        "smiles": "NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biotinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotinyl-CoA; biotinyl-CoA",
            "KEGG: C01894",
            "MetaCyc: CPD-203"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -808.1,
        "deltagerr": 4.36,
        "formula": "C31H46N9O18P3S2",
        "id": "cpd01302",
        "inchikey": "WNMONPKUDXWVKE-AJQVAGRLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "Biotinyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bleomycin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Bleomycin B2; bleomycin B 2",
            "KEGG: C01895",
            "MetaCyc: CPD-13137"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -517.12,
        "deltagerr": 8.01,
        "formula": "C55H86N20O21S2",
        "id": "cpd01303",
        "inchikey": "NBLHOLNNKJBEDC-XOGQCRKLSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1426.0,
        "name": "Bleomycin B2",
        "notes": [
            "GC"
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        "pka": "1:18:11.31;1:73:12.37;1:77:12.90",
        "pkb": "1:31:3.66;1:35:7.65;1:73:-3.96;1:75:5.88;1:95:-0.76;1:98:11.89",
        "smiles": "Cc1c(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(N)=[NH2+])cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Camptothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-camptothecine; (S)-camptothecine; (s)-camptothecine; Camptothecin; D-camptothecine; camptothecin; camptothecine; d-camptothecine",
            "KEGG: C01897",
            "MaizeCyc: CPD-11776",
            "MetaCyc: CPD-11776",
            "PlantCyc: CPD-11776",
            "PoplarCyc: CPD-11776"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.54,
        "deltagerr": 5.05,
        "formula": "C20H16N2O4",
        "id": "cpd01304",
        "inchikey": "VSJKWCGYPAHWDS-FQEVSTJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Camptothecin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:11.71",
        "pkb": "1:4:-5.06;1:11:-7.73;1:19:3.07;1:26:-4.24",
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cucurbitacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cucurbitacin",
            "KEGG: C01901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H43O8R",
        "id": "cpd01305",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "Cucurbitacin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.92;1:20:12.80;1:32:13.49",
        "pkb": "1:17:-2.88;1:20:-3.70;1:21:-7.57;1:25:-6.41;1:32:-3.51;1:34:-8.27;1:40:-7.08",
        "smiles": "*[C@@]12C(=O)C[C@]3(C)C([C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O)[C@H](O)C[C@@]3(C)C1CC=C1[C@H]2C[C@H](O)C(=O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloartenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta,19-Cyclo-24-lanosten-3beta-ol; 9beta,19-cyclo-24-lanosten-3beta-ol; Cycloartenol; cycloart-24(25)-enol; cycloartenol",
            "AraCyc: CYCLOARTENOL",
            "BiGG: cyart",
            "BrachyCyc: CYCLOARTENOL",
            "KEGG: C01902",
            "MetaCyc: CYCLOARTENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O",
        "id": "cpd01306",
        "inchikey": "ONQRKEUAIJMULO-COENLIPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Cycloartenol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.49",
        "pkb": "1:21:-0.84",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Lyxitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R)-pentane-1,2,3,4,5-pentol; D-Arabinitol; D-Arabinol; D-Arabitol; D-Lyxitol; D-arabinitol; D-arabinol; D-arabitol",
            "BiGG: abt__D",
            "BrachyCyc: CPD-355",
            "EcoCyc: CPD-355",
            "KEGG: C01904",
            "MetaCyc: CPD-355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.6,
        "deltagerr": 0.82,
        "formula": "C5H12O5",
        "id": "cpd01307",
        "inchikey": "HEBKCHPVOIAQTA-QWWZWVQMSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 152.0,
        "name": "D-Lyxitol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.51;1:7:16.09;1:8:13.74;1:9:12.76;1:10:14.70",
        "pkb": "1:1:-2.97;1:7:-2.97;1:8:-3.52;1:9:-3.63;1:10:-3.52",
        "smiles": "OC[C@@H](O)C(O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Asparagine; D-asparagine",
            "CornCyc: CPD-3633",
            "EcoCyc: CPD-3633",
            "KEGG: C01905",
            "MetaCyc: CPD-3633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.73,
        "deltagerr": 0.66,
        "formula": "C4H8N2O3",
        "id": "cpd01308",
        "inchikey": "DCXYFEDJOCDNAF-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "D-Asparagine",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.00;1:8:16.09",
        "pkb": "1:4:8.43;1:9:-2.92",
        "smiles": "NC(=O)C[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Hamamelose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Hamamelose; D-hamamelose",
            "KEGG: C01906",
            "MetaCyc: D-HAMAMELOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.61,
        "deltagerr": 1.37,
        "formula": "C6H12O6",
        "id": "cpd01309",
        "inchikey": "LPZIZDWZKIXVRZ-DUVQVXGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Hamamelose",
        "notes": [
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        ],
        "pka": "1:5:12.26;1:7:14.56;1:9:10.91;1:10:15.34;1:12:13.33",
        "pkb": "1:5:-4.39;1:7:-3.77;1:8:-4.36;1:9:-4.50;1:10:-3.18;1:12:-3.53",
        "smiles": "OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daunomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Daunomycin; Daunorubicin; daunomycin; daunorubicin; rubidomycin",
            "KEGG: C01907",
            "MetaCyc: CPD-13962"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -10.85,
        "deltagerr": 6.09,
        "formula": "C27H30NO10",
        "id": "cpd01310",
        "inchikey": "STQGQHZAVUOBTE-VGBVRHCVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "Daunomycin",
        "notes": [
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        "pka": "1:8:9.41;1:13:8.01;1:33:13.68;1:36:18.53;1:38:12.78",
        "pkb": "1:8:-5.64;1:11:-4.34;1:13:-5.68;1:20:-5.26;1:29:10.03;1:33:-3.40;1:38:-3.78",
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtbt",
        "abstract_compound": null,
        "aliases": [
            "Name: DTB; Desthiobiotin; Dethiobiotin; desthiobiotin; dethiobiotin",
            "AraCyc: DETHIOBIOTIN",
            "BiGG: dtbt",
            "BrachyCyc: DETHIOBIOTIN",
            "KEGG: C01909",
            "MetaCyc: DETHIOBIOTIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 77.52,
        "deltagerr": 1.35,
        "formula": "C10H17N2O3",
        "id": "cpd01311",
        "inchikey": "AUTOLBMXDDTRRT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Dethiobiotin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.83;1:12:4.63",
        "pkb": "1:14:-1.77",
        "smiles": "CC1NC(=O)NC1CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Disaccharide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O11",
        "id": "cpd01312",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Disaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Abomacetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Abomacetin; Erythromycin; Erythromycin A; erythromycin A; ilotycin",
            "KEGG: C01912",
            "MetaCyc: CPD-13804"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H68NO13",
        "id": "cpd01313",
        "inchikey": "ULGZDMOVFRHVEP-RWJQBGPGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 734.0,
        "name": "Abomacetin",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:6:14.61;1:22:12.45;1:39:13.98;1:46:13.35;1:47:12.92",
        "pkb": "1:6:-3.23;1:22:-3.75;1:31:9.00;1:39:-3.43;1:41:-4.16;1:46:-3.64;1:47:-3.65",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocyanide; Hexacyanoferrate(II); ferrocyanide; hexacyanoferrate II; hexacyanoferrate(4)-; hexacyanoferrate(II)",
            "KEGG: C01913",
            "MetaCyc: CPD-15487"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6FeN6",
        "id": "cpd01314",
        "inchikey": "ORXDSIPBTFAEKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Ferrocyanide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galactolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Galactolipid",
            "KEGG: C01915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd01315",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Galactolipid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin A; gentamicin A",
            "KEGG: C01917",
            "MetaCyc: CPD-14206"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -309.31,
        "deltagerr": 3.88,
        "formula": "C18H40N4O10",
        "id": "cpd01316",
        "inchikey": "LKKVGKXCMYHKSL-QVNYEEQUSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Gentamicin A",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.43;1:18:13.40;1:30:14.41;1:31:12.92",
        "pkb": "1:14:-3.78;1:15:8.17;1:17:8.94;1:18:-3.63;1:19:9.54;1:28:7.47;1:30:-3.51;1:31:-3.63",
        "smiles": "C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Geranoyl-CoA; cis-Geranyl-CoA",
            "KEGG: C01920",
            "TS_Athaliana: met197_c",
            "iRS1563: M_C01920_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -275.89,
        "deltagerr": 2.5,
        "formula": "C31H46N7O17P3S",
        "id": "cpd01317",
        "inchikey": "FWLPCGPDGSQPGT-RWOXWOGGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "Geranoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)=CCC/C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine; Glycocholate; Glycocholic acid; glycocholate; glycocholic acid",
            "BiGG: gchola",
            "KEGG: C01921",
            "MetaCyc: GLYCOCHOLIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -196.57,
        "deltagerr": 7.14,
        "formula": "C26H42NO6",
        "id": "cpd01318",
        "inchikey": "RFDAIACWWDREDC-FRVQLJSFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Glycocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30;1:28:15.69;1:32:3.77",
        "pkb": "1:10:-0.68;1:19:-0.14;1:25:-1.25;1:29:-1.78",
        "smiles": "C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homoarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: Homoarginine; L-Homoarginine; L-homoarginine; homoarginine",
            "AraCyc: HOMOARGININE",
            "KEGG: C01924",
            "MetaCyc: HOMOARGININE",
            "PlantCyc: HOMOARGININE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 100.78,
        "deltagerr": 1.4,
        "formula": "C7H17N4O2",
        "id": "cpd01319",
        "inchikey": "QUOGESRFPZDMMT-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Homoarginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.49",
        "pkb": "1:3:-0.51;1:11:12.30;1:12:9.45",
        "smiles": "NC(=[NH2+])NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hygromycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Antibiotic A-396-II; Hygromycin B; antibiotic A-396-II; hygromycin-B",
            "KEGG: C01925",
            "MetaCyc: HYGROMYCIN-B"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -440.91,
        "deltagerr": 5.8,
        "formula": "C20H40N3O13",
        "id": "cpd01320",
        "inchikey": "GRRNUXAQVGOGFE-CFHGZVLNSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "Hygromycin B",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.70;1:18:13.20;1:29:14.69;1:30:11.41;1:33:13.71",
        "pkb": "1:17:-3.66;1:18:-3.64;1:28:8.53;1:29:-3.72;1:30:-4.36;1:31:7.69;1:32:9.55;1:33:-3.45",
        "smiles": "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(OC([C@H]([NH3+])CO)[C@@H](O)[C@@H](O)[C@@H]4O)O[C@H]23)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indometacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Indometacin; Indomethacin; indomethacin",
            "KEGG: C01926",
            "MetaCyc: CPD-10545"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 87.46,
        "deltagerr": 1.64,
        "formula": "C19H15ClNO4",
        "id": "cpd01321",
        "inchikey": "CGIGDMFJXJATDK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Indometacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:3.79",
        "pkb": "1:10:-4.87;1:24:-2.93",
        "smiles": "COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phenyl-1,4-benzopyrone; 3-phenylchromen-4-one; Isoflavanone",
            "KEGG: C01927",
            "MetaCyc: CPD-15821"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.32,
        "deltagerr": 1.59,
        "formula": "C15H12O2",
        "id": "cpd01322",
        "inchikey": "RTRZOHKLISMNRD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Isoflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.43",
        "pkb": "1:8:-7.86;1:9:-4.89",
        "smiles": "O=C1c2ccccc2OCC1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketoaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketoaldehyde",
            "KEGG: C01928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HO2R",
        "id": "cpd01323",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Ketoaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-6.47",
        "smiles": "*C(=O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_412",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Histidinal; L-histidinal; histidinal",
            "AraCyc: HISTIDINAL",
            "BrachyCyc: HISTIDINAL",
            "ChlamyCyc: HISTIDINAL",
            "KEGG: C01929",
            "MetaCyc: HISTIDINAL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 105.01,
        "deltagerr": 0.98,
        "formula": "C6H10N3O",
        "id": "cpd01324",
        "inchikey": "VYOIELONWKIZJS-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "L-Histidinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.09;1:7:19.44",
        "pkb": "1:2:6.06;1:9:-7.67;1:10:7.51",
        "smiles": "[NH3+][C@H](C=O)Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Lysinamide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lysinamide",
            "KEGG: C01930"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 117.98,
        "deltagerr": 0.94,
        "formula": "C6H17N3O",
        "id": "cpd01325",
        "inchikey": "HKXLAGBDJVHRQG-YFKPBYRVSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "L-Lysinamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.63",
        "pkb": "1:8:10.21;1:9:-3.84;1:10:8.44",
        "smiles": "NC(=O)[C@@H]([NH3+])CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lystrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lysyl-tRNA; L-Lysyl-tRNA(Lys)",
            "AlgaGEM: S_L_45_Lysyl_45_tRNA_40_Lys_41__c",
            "AraGEM: S_L_45_Lysyl_45_tRNA_40_Lys_41__c",
            "BiGG: lystrna",
            "KEGG: C01931",
            "Maize_C4GEM: S_L_45_Lysyl_45_tRNA_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H37N2O17P2R3",
        "id": "cpd01326",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "L-Lysyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Norleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Aminohexanoic acid; L-2-Aminohexanoate; L-2-Aminohexanoic acid; L-2-aminohexanoate; L-2-aminohexanoic acid; L-Aminohexanoate; L-Aminohexanoic acid; L-Norleucine; L-aminohexanoate; L-aminohexanoic acid; L-norleucine",
            "CornCyc: L-2-AMINOHEXANOATE",
            "EcoCyc: L-2-AMINOHEXANOATE",
            "KEGG: C01933",
            "MetaCyc: L-2-AMINOHEXANOATE",
            "PlantCyc: L-2-AMINOHEXANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.4,
        "deltagerr": 0.39,
        "formula": "C6H13NO2",
        "id": "cpd01327",
        "inchikey": "LRQKBLKVPFOOQJ-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "L-Norleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.79",
        "pkb": "1:4:9.53",
        "smiles": "CCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rhamnonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-mannonic acid; L-Rhamnonate; L-rhamnonate",
            "EcoCyc: L-RHAMNONATE",
            "KEGG: C01934",
            "MetaCyc: L-RHAMNONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.84,
        "deltagerr": 0.31,
        "formula": "C6H11O6",
        "id": "cpd01328",
        "inchikey": "NBFWIISVIFCMDK-QMKXCQHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "L-Rhamnonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.53;1:8:15.63;1:9:13.60;1:10:12.70;1:12:14.76",
        "pkb": "1:8:-3.05;1:9:-4.25;1:10:-3.61;1:12:-3.72",
        "smiles": "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malthx",
        "abstract_compound": null,
        "aliases": [
            "Name: Maltohexaose; maltohexaose",
            "AraCyc: MALTOHEXAOSE",
            "BiGG: malthx",
            "BrachyCyc: MALTOHEXAOSE",
            "KEGG: C01936; G00755",
            "MetaCyc: MALTOHEXAOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1010.68,
        "deltagerr": 9.06,
        "formula": "C36H62O31",
        "id": "cpd01329",
        "inchikey": "OCIBBXPLUVYKCH-LIGGPISVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "Maltohexaose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.39;1:14:12.61;1:18:12.34;1:34:11.73;1:40:12.07;1:56:12.93;1:59:11.15;1:62:14.03",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:34:-3.95;1:40:-3.95;1:56:-3.94;1:59:-4.39;1:62:-3.95",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)OC(O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methotrexate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methotrexate; methotrexate",
            "EcoCyc: CPD-6041",
            "KEGG: C01937",
            "MetaCyc: CPD-6041",
            "PlantCyc: CPD-6041",
            "SoyCyc: CPD-6041"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -41.82,
        "deltagerr": 3.64,
        "formula": "C20H20N8O5",
        "id": "cpd01330",
        "inchikey": "FBOZXECLQNJBKD-ZDUSSCGKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Methotrexate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.86;1:29:4.11;1:31:3.26",
        "pkb": "1:2:1.80;1:7:-1.47;1:14:0.09",
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthazarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,8-Dihydroxy-1,4-naphthoquinone; Naphthazarin",
            "KEGG: C01938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.64,
        "deltagerr": 1.68,
        "formula": "C10H8O4",
        "id": "cpd01331",
        "inchikey": "HQFIIOPDBQMRIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Naphthazarin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.23;1:5:19.23;1:13:8.49;1:14:10.28",
        "pkb": "1:11:-7.43;1:12:-8.19;1:13:-5.55;1:14:-5.55",
        "smiles": "O=C1CCC(=O)c2c(O)ccc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocardicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-amino-4-{4-[(1E)-{[(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl}(hydroxyimino)methyl]phenoxy}butanoate; Nocardicin A; nocardicin A; nocardicin B",
            "EcoCyc: NOCARDICIN-A",
            "KEGG: C01941",
            "MetaCyc: CPD-19210; NOCARDICIN-A"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -221.0,
        "deltagerr": 3.96,
        "formula": "C23H23N4O9",
        "id": "cpd01332",
        "inchikey": "CTNZOGJNVIFEBA-UPSUJEDGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "Nocardicin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.61;1:6:16.80;1:17:3.09;1:22:9.69;1:34:1.74;1:36:7.28",
        "pkb": "1:11:-0.10;1:22:-5.96;1:33:9.06",
        "smiles": "[NH3+][C@H](CCOc1ccc(/C(=N/O)C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonanoyl-CoA; nonanoyl-CoA",
            "KEGG: C01942",
            "MetaCyc: CPD-7302"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -294.13,
        "deltagerr": 2.1,
        "formula": "C30H48N7O17P3S",
        "id": "cpd01333",
        "inchikey": "WLDUTYVSAGSKIV-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.0,
        "name": "Nonanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Obtusifoliol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol; 4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol; 4alpha,14alpha-dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol; 4alpha,14alpha-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol; Obtusifoliol; obtusifoliol",
            "AraCyc: OBTUSIFOLIOL",
            "BrachyCyc: OBTUSIFOLIOL",
            "ChlamyCyc: OBTUSIFOLIOL",
            "KEGG: C01943",
            "MetaCyc: OBTUSIFOLIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.21,
        "deltagerr": 9.58,
        "formula": "C30H50O",
        "id": "cpd01334",
        "inchikey": "MMNYKQIDRZNIKT-VSADUBDNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Obtusifoliol",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.96",
        "pkb": "1:27:-1.07",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "occoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Octanoyl-CoA; Octanoyl-CoA (n-C8:0CoA); capryloyl-CoA; octanoyl-CoA",
            "AraCyc: CPD-196",
            "BiGG: occoa",
            "BrachyCyc: CPD-196",
            "KEGG: C01944",
            "MetaCyc: CPD-196"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -315.29,
        "deltagerr": 2.05,
        "formula": "C29H46N7O17P3S",
        "id": "cpd01335",
        "inchikey": "KQMZYOXOBSXMII-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.0,
        "name": "Octanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Okadaic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-deepithio-9,10-didehydroacanthifolicin; Okadaic acid; okadaic acid; okadate",
            "KEGG: C01945",
            "MetaCyc: CPD-13256"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -339.63,
        "deltagerr": 12.01,
        "formula": "C44H67O13",
        "id": "cpd01336",
        "inchikey": "QNDVLZJODHBUFM-WFXQOWMNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 803.0,
        "name": "Okadaic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.93;1:22:13.96;1:25:3.76;1:38:13.47;1:43:14.46",
        "pkb": "1:9:-3.60;1:22:-3.89;1:36:-3.83;1:38:-3.47;1:43:-3.19;1:47:-5.00;1:54:-4.37",
        "smiles": "C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)[O-])CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Romicil",
        "abstract_compound": null,
        "aliases": [
            "Name: Amimycin; Landomycin; Matromycin; Oleandomycin; Romicil; amimycin; landomycin; matromycin; oleandomycin; romicil",
            "KEGG: C01946",
            "MetaCyc: OLEANDOMYCIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H62NO12",
        "id": "cpd01337",
        "inchikey": "RZPAKFUAFGMUPI-QESOVKLGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 688.0,
        "name": "Romicil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.48;1:32:12.67;1:47:13.34",
        "pkb": "1:3:-4.25;1:16:-3.04;1:22:-4.74;1:32:-3.75;1:38:9.00;1:45:-3.76;1:47:-3.58",
        "smiles": "CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptdcal",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentadecanal; pentadecanal",
            "BiGG: ptdcal",
            "KEGG: C01948",
            "MetaCyc: CPD-388",
            "iYO844: ptdcal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 280.47,
        "deltagerr": 1.24,
        "formula": "C15H30O",
        "id": "cpd01338",
        "inchikey": "XGQJZNCFDLXSIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Pentadecanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:17.93",
        "pkb": "1:16:-6.94",
        "smiles": "CCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pentanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pentanone; Methyl propyl ketone; Pentan-2-one; pentan-2-one",
            "KEGG: C01949",
            "MetaCyc: PENTAN-2-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.49,
        "deltagerr": 0.36,
        "formula": "C5H10O",
        "id": "cpd01339",
        "inchikey": "XNLICIUVMPYHGG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "2-Pentanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.65",
        "pkb": "1:5:-7.27",
        "smiles": "CCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picolinamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Picolinamide",
            "KEGG: C01950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.66,
        "deltagerr": 0.84,
        "formula": "C6H6N2O",
        "id": "cpd01340",
        "inchikey": "IBBMAWULFFBRKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Picolinamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.12",
        "pkb": "1:6:2.17;1:9:-5.09",
        "smiles": "NC(=O)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperitenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperitenone; piperitenone",
            "KEGG: C01951",
            "MetaCyc: CPD-278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.9,
        "deltagerr": 1.58,
        "formula": "C10H14O",
        "id": "cpd01341",
        "inchikey": "HKZQJZIFODOLFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Piperitenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.24",
        "pkb": "1:6:-3.94",
        "smiles": "CC1=CC(=O)C(=C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)]ethanone; 3-beta-hydroxypregn-5-en-20-one; 3beta-Hydroxypregn-5-en-20-one; 3beta-hydroxypregn-5-en-20-one; 5-Pregnen-3beta-ol-20-one; 5-pregnen-3-beta-ol-20-one; Pregnenolone; pregnenolone",
            "AraCyc: PREGNENOLONE",
            "BiGG: prgnlone",
            "CornCyc: PREGNENOLONE",
            "KEGG: C01953",
            "MetaCyc: PREGNENOLONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.55,
        "deltagerr": 6.88,
        "formula": "C21H32O2",
        "id": "cpd01342",
        "inchikey": "ORNBQBCIOKFOEO-QGVNFLHTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Pregnenolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.20;1:20:19.40",
        "pkb": "1:19:-1.40;1:21:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazinamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrazinamide; Pyrazinoic acid amide; pyrazinamide; pyrazine carboxylamide; pyrazinecarboxamide; pyrazinoic acid amide",
            "EcoCyc: PYRAZINAMIDE",
            "KEGG: C01956",
            "MetaCyc: PYRAZINAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.55,
        "deltagerr": 1.13,
        "formula": "C5H5N3O",
        "id": "cpd01343",
        "inchikey": "IPEHBUMCGVEMRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "Pyrazinamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.06",
        "pkb": "1:3:-2.86;1:5:-0.55;1:8:-7.29",
        "smiles": "NC(=O)c1cnccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secologanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Secologanate; secologanate; secologanic acid",
            "AraCyc: SECOLOGANATE",
            "CornCyc: SECOLOGANATE",
            "KEGG: C01957",
            "MetaCyc: SECOLOGANATE",
            "PoplarCyc: SECOLOGANATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.31,
        "deltagerr": 1.27,
        "formula": "C16H21O10",
        "id": "cpd01344",
        "inchikey": "PUEUIRDVQIKCCG-ZASXJUAOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Secologanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.17;1:14:4.03;1:21:12.21;1:24:14.42;1:25:13.20;1:26:15.03",
        "pkb": "1:7:-5.04;1:17:-4.16;1:21:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)[O-])[C@H]1CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taurocyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Taurocyamine; taurocyamine",
            "KEGG: C01959",
            "MetaCyc: TAUROCYAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.87,
        "deltagerr": 1.7,
        "formula": "C3H9N3O3S",
        "id": "cpd01345",
        "inchikey": "JKLRIMRKZBSSED-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Taurocyamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-1.09",
        "pkb": "1:1:-2.34;1:10:12.23",
        "smiles": "NC(=[NH2+])NCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalassemine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Thalassemine; Thalassemine",
            "KEGG: C01961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -293.32,
        "deltagerr": 2.0,
        "formula": "C8H19N4O6P",
        "id": "cpd01346",
        "inchikey": "FRAIHXIYAIPKII-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Thalassemine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:2.06;1:9:1.26",
        "pkb": "1:12:-0.96;1:14:9.57;1:17:11.71",
        "smiles": "C[NH+](C)[C@@H](COP(=O)([O-])OCCNC(N)=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-disulfanyl-L-alanine; L-thiocysteine; S-Mercapto-L-cysteine; S-sulfanyl-L-cysteine; Thiocysteine; thiocysteine",
            "AlgaGEM: S_Thiocysteine_c",
            "AraGEM: S_Thiocysteine_c",
            "BiGG: thcys",
            "KEGG: C01962",
            "MetaCyc: THIOCYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.75,
        "deltagerr": 1.64,
        "formula": "C3H7NO2S2",
        "id": "cpd01347",
        "inchikey": "XBKONSCREBSMCS-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Thiocysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.60;1:7:2.04",
        "pkb": "1:6:8.90",
        "smiles": "[NH3+][C@@H](CSS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolylacetate; p-Cresyl acetate; p-Tolyacetate",
            "KEGG: C01963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.23,
        "deltagerr": 0.83,
        "formula": "C9H10O2",
        "id": "cpd01348",
        "inchikey": "CDJJKTLOZJAGIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Tolylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.14",
        "smiles": "CC(=O)Oc1ccc(C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tos-Ph-CH2Cl",
        "abstract_compound": null,
        "aliases": [
            "Name: Tos-Ph-CH2Cl",
            "KEGG: C01964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13ClO2S",
        "id": "cpd01349",
        "inchikey": "SAIWYZORPMYQMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Tos-Ph-CH2Cl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(S(=O)(=O)c2ccc(CCl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethoprim",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine; 5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine; Proloprim; Trimethoprim; Trimpex; trimethoprim",
            "EcoCyc: CPD0-1581",
            "KEGG: C01965",
            "MetaCyc: CPD0-1581",
            "PlantCyc: CPD0-1581",
            "SoyCyc: CPD0-1581"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 12.96,
        "deltagerr": 2.55,
        "formula": "C14H19N4O3",
        "id": "cpd01350",
        "inchikey": "IEDVJHCEMCRBQM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Trimethoprim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.33",
        "pkb": "1:11:-4.01;1:12:-5.59;1:13:0.10;1:15:7.16;1:16:-4.45;1:21:-6.48",
        "smiles": "COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ubq9",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme Q(9); Ubiquinone-45; Ubiquinone-9; coenzyme-Q9; ubiquinone(9); ubiquinone-9",
            "BrachyCyc: UBIQUINONE-9",
            "ChlamyCyc: UBIQUINONE-9",
            "KEGG: C01967",
            "MetaCyc: UBIQUINONE-9",
            "PlantCyc: UBIQUINONE-9"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 910.86,
        "deltagerr": 5.94,
        "formula": "C54H82O4",
        "id": "cpd01351",
        "inchikey": "UUGXJSBPSRROMU-WJNLUYJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 794.0,
        "name": "Ubiquinone-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-6.07;1:18:-4.72",
        "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udcp",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenol",
            "BiGG: udcp",
            "KEGG: C01968",
            "iAO358: cll_80",
            "iMO1053-PAO1: udcp",
            "iMO1056: udcp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1179.7,
        "deltagerr": 6.45,
        "formula": "C56H92",
        "id": "cpd01352",
        "inchikey": "VAJPCGVYTGDDAV-RPAYVJDFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "Undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthommatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthommatin; xanthommatin",
            "KEGG: C01969",
            "MetaCyc: XANTHOMMATIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -171.81,
        "deltagerr": 4.55,
        "formula": "C20H12N3O8",
        "id": "cpd01353",
        "inchikey": "QLAHWTNCEYYDRR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Xanthommatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.48;1:23:15.91;1:25:1.03;1:30:0.42",
        "pkb": "1:4:-3.64;1:10:6.15;1:13:-5.30;1:29:9.13",
        "smiles": "[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(C(=O)[O-])cc(O)c4c-3nc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_395",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Lactose; beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose; beta-Lactose; beta-lactose",
            "KEGG: C01970",
            "MetaCyc: CPD-15971",
            "iAO358: cll_395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.76,
        "deltagerr": 3.02,
        "formula": "C12H22O11",
        "id": "cpd01354",
        "inchikey": "GUBGYTABKSRVRQ-DCSYEGIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "beta-Lactose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_396",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; MALTOSE; Malt sugar; Maltose; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-glucopyranose-(1->4)-beta-D-glucopyranose; beta-Maltose; beta-maltose; maltose",
            "AraCyc: MALTOSE",
            "BiGG: malt",
            "BrachyCyc: MALTOSE",
            "KEGG: C00208; C01971; G00275",
            "MetaCyc: CPD-15717; MALTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.23,
        "deltagerr": 0.42,
        "formula": "C12H22O11",
        "id": "cpd01355",
        "inchikey": "GUBGYTABKSRVRQ-PICCSMPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00179",
        "mass": 342.0,
        "name": "beta-Maltose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Amygdalin",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Amygdalin; (R)-Amygdaloside; (R)-Laenitrile; (R)-alpha-((6-O-beta-D-glucopyranosyl-beta-D- glucopyranosyl)oxy)benzeneacetonitrile; (R)-amygdalin; (R)-amygdaloside; (R)-laenitrile; Amygdalin; Andirobicin C gentiobioside; Bruceacanthinoside; Bruceolline; Clinoposaponin X; D(-)-mandelonitrile-beta-D-gentiobioside; D-amygdalin; D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside; Fevicordin F gentiobioside; Gentiobiose; Gycomoside 1; amygdalin; mandelonitrile-beta-gentiobioside; vitamin B17",
            "EcoCyc: CPD-1125",
            "KEGG: C08325; G00273",
            "MetaCyc: CPD-1125",
            "PlantCyc: CPD-1125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -312.28,
        "deltagerr": 5.85,
        "formula": "C20H27NO11",
        "id": "cpd01356",
        "inchikey": "XUCIJNAGGSZNQT-JHSLDZJXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "(R)-Amygdalin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.35;1:8:11.91;1:12:14.57;1:13:13.46;1:25:12.43;1:28:14.18;1:29:12.98;1:30:14.92",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:25:-3.95;1:28:-3.68;1:29:-3.65;1:30:-2.98",
        "smiles": "N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Mandelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Hydroxy-2-phenylacetate; (R)-2-Hydroxy-2-phenylacetic acid; (R)-2-hydroxy-2-phenylacetate; (R)-2-hydroxy-2-phenylacetic acid; (R)-Mandelate; (R)-Mandelic acid; (R)-mandelate; (R)-mandelic acid; D(-)-mandelate; D-mandelate",
            "KEGG: C01983",
            "MetaCyc: CPD-121"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.36,
        "deltagerr": 0.59,
        "formula": "C8H7O3",
        "id": "cpd01357",
        "inchikey": "IWYDHOAUDWTVEP-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "(R)-Mandelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.57;1:9:3.75",
        "pkb": "1:6:-4.11",
        "smiles": "O=C([O-])[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Mandelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Hydroxy-2-phenylacetate; (S)-2-Hydroxy-2-phenylacetic acid; (S)-2-hydroxy-2-phenylacetate; (S)-2-hydroxy-2-phenylacetic acid; (S)-Mandelate; (S)-Mandelic acid; (S)-mandelate; (S)-mandelic acid; L--mandelate",
            "KEGG: C01984",
            "MetaCyc: CPD-122"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.36,
        "deltagerr": 0.59,
        "formula": "C8H7O3",
        "id": "cpd01358",
        "inchikey": "IWYDHOAUDWTVEP-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "(S)-Mandelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.57;1:9:3.75",
        "pkb": "1:6:-4.11",
        "smiles": "O=C([O-])[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Oxosteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Oxosteroid; 16-oxosteroid; 3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one",
            "KEGG: C01986",
            "MetaCyc: 16-OXOSTEROID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd01359",
        "inchikey": "WDSIJVKJXHSMCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "16-Oxosteroid",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.30",
        "pkb": "1:19:-7.36;1:21:-1.36",
        "smiles": "CC12CCC3C(CCC4CC(O)CCC43C)C1CC(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Aminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminobenzenol; 2-Aminophenol; 2-Hydroxyaniline; 2-amino-1-hydroxybenzene; 2-aminophenol; o-Aminophenol",
            "KEGG: C01987",
            "MetaCyc: 2-AMINOPHENOL",
            "TS_Athaliana: met198_c; met198_m; met198_p",
            "iRS1563: M_C01987_c",
            "iRS1597: C01987_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.49,
        "deltagerr": 1.07,
        "formula": "C6H7NO",
        "id": "cpd01360",
        "inchikey": "CDAWCLOXVUBKRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "o-Aminophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.35",
        "pkb": "1:4:4.52;1:6:-6.02",
        "smiles": "Nc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitrophenol; 2-nitrophenol; o-Nitrophenol; o-nitrophenol",
            "KEGG: C01988",
            "MetaCyc: CPD-258"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4NO3",
        "id": "cpd01361",
        "inchikey": "IQUPABOKLQSFBK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "2-Nitrophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:6.78",
        "pkb": "1:6:-6.73",
        "smiles": "O=[N+]([O-])c1ccccc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethylmalate; 3-ethylmalate",
            "KEGG: C01989",
            "MetaCyc: CPD-1130"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -118.89,
        "deltagerr": 0.35,
        "formula": "C6H8O5",
        "id": "cpd01362",
        "inchikey": "JUCRENBZZQKFGK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "3-Ethylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.05;1:7:5.40;1:10:3.55",
        "pkb": "1:6:-4.01",
        "smiles": "CCC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxalomalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxalomalate; 3-Oxalomalic acid; 3-oxalomalate; 3-oxalomalic acid; oxalomalate; oxalomalic acid",
            "AraCyc: CPD-628",
            "EcoCyc: CPD-628",
            "KEGG: C01990",
            "MetaCyc: CPD-628",
            "PlantCyc: CPD-628"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -278.08,
        "deltagerr": 0.57,
        "formula": "C6H3O8",
        "id": "cpd01363",
        "inchikey": "YILAUJBAPQXZGM-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "3-Oxalomalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.55;1:6:13.82;1:9:4.70;1:11:3.09;1:13:2.23",
        "pkb": "1:6:-4.10",
        "smiles": "O=C([O-])C(=O)C(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Nucleotide",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O7PR",
        "id": "cpd01364",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5'-Nucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "5'-Oxoinosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Dehydroinosine; 5'-Oxoinosine; 5'-dehydroinosine; 5'-oxoinosine",
            "KEGG: C01993",
            "MetaCyc: CPD-328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.49,
        "deltagerr": 0.69,
        "formula": "C10H10N4O5",
        "id": "cpd01365",
        "inchikey": "UXDAQDIRNNXQHZ-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "5'-Oxoinosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:17.68;1:14:12.42;1:15:8.93;1:18:13.90",
        "pkb": "1:6:-5.29;1:7:-4.50;1:9:0.58;1:14:-3.86;1:18:-3.71;1:19:-7.74",
        "smiles": "O=C[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetone oxime; Acetoxime; acetone-oxime",
            "KEGG: C01995",
            "MetaCyc: ACETONE-OXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.0,
        "deltagerr": 3.19,
        "formula": "C3H7NO",
        "id": "cpd01366",
        "inchikey": "PXAJQJMDEXJWFB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Acetoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.82",
        "pkb": "1:2:3.24",
        "smiles": "CC(C)=NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylcholine; Ach; O-Acetylcholine; O-acetylcholine; acetylcholine",
            "BiGG: ach",
            "ChlamyCyc: ACETYLCHOLINE",
            "KEGG: C01996",
            "MetaCyc: ACETYLCHOLINE",
            "PlantCyc: ACETYLCHOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -25.26,
        "deltagerr": 2.03,
        "formula": "C7H16NO2",
        "id": "cpd01367",
        "inchikey": "OIPILFWXSMYKGL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Acetylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-7.01",
        "smiles": "CC(=O)OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinyl cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: Acrylonitrile; Propenenitrile; Vinyl cyanide; acrylonitrile",
            "AraCyc: ACRYLONITRILE",
            "BrachyCyc: ACRYLONITRILE",
            "ChlamyCyc: ACRYLONITRILE",
            "KEGG: C01998",
            "MetaCyc: ACRYLONITRILE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.17,
        "deltagerr": 4.94,
        "formula": "C3H3N",
        "id": "cpd01368",
        "inchikey": "NLHHRLWOUZZQLW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 53.0,
        "name": "Vinyl cyanide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Propen-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2-propene; 1-propen-3-ol; 2-Propen-1-ol; 2-propen-1-ol; 2-propenol; 2-propenyl alcohol; 3-hydroxy-1-propene; 3-hydroxypropene; Allyl alcohol; allyl alcohol; vinylcarbinol",
            "AraCyc: ALLYL-ALCOHOL",
            "CornCyc: ALLYL-ALCOHOL",
            "KEGG: C02001",
            "MaizeCyc: ALLYL-ALCOHOL",
            "MetaCyc: ALLYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.54,
        "deltagerr": 0.38,
        "formula": "C3H6O",
        "id": "cpd01369",
        "inchikey": "XXROGKLTLUQVRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "2-Propen-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.16",
        "pkb": "1:4:-2.29",
        "smiles": "C=CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aristolochene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Aristolochene; Aristolochene; aristolochene",
            "KEGG: C02004",
            "MetaCyc: ARISTOLOCHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.15,
        "deltagerr": 3.59,
        "formula": "C15H24",
        "id": "cpd01370",
        "inchikey": "YONHOSLUBQJXPR-NFAWXSAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Aristolochene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspulvinone E",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]-2(5H)-furanone; Aspulvinone E; aspulvinone-e",
            "KEGG: C02006",
            "MetaCyc: ASPULVINONE-E"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -1.09,
        "deltagerr": 1.85,
        "formula": "C17H11O5",
        "id": "cpd01371",
        "inchikey": "BNNVVTQUWNGKPH-ZROIWOOFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Aspulvinone E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.65;1:21:9.05;1:22:6.51",
        "pkb": "1:7:-6.01;1:13:-7.21;1:21:-5.97;1:22:-6.51",
        "smiles": "O=C1O/C(=C\\c2ccc(O)cc2)C([O-])=C1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspulvinone G",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspulvinone G",
            "KEGG: C02007"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -106.75,
        "deltagerr": 3.45,
        "formula": "C17H11O6",
        "id": "cpd01372",
        "inchikey": "LNJMXTRRBBPZDK-AUWJEWJLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Aspulvinone G",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.46;1:21:10.40;1:22:6.17;1:23:8.83",
        "pkb": "1:7:-5.71;1:13:-7.22;1:21:-5.97;1:22:-6.66;1:23:-5.84",
        "smiles": "O=C1O/C(=C\\c2ccc(O)cc2)C([O-])=C1c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspulvinone H",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspulvinone H; aspulvinone-h",
            "KEGG: C02008",
            "MetaCyc: ASPULVINONE-H"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 204.49,
        "deltagerr": 2.64,
        "formula": "C27H27O5",
        "id": "cpd01373",
        "inchikey": "LFDYHAWYVIBCDT-OYKKKHCWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Aspulvinone H",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.46;1:21:8.85;1:22:6.71",
        "pkb": "1:7:-6.06;1:13:-7.21;1:21:-6.02;1:22:-6.42",
        "smiles": "CC(C)=CCc1cc(/C=C2\\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzimidazole; benzimidazole",
            "KEGG: C02009",
            "MetaCyc: BENZIMIDAZOLE",
            "PlantCyc: BENZIMIDAZOLE",
            "SoyCyc: BENZIMIDAZOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.4,
        "deltagerr": 0.76,
        "formula": "C7H6N2",
        "id": "cpd01374",
        "inchikey": "HYZJCKYKOHLVJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Benzimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.25",
        "pkb": "1:7:5.79",
        "smiles": "c1ccc2[nH]cnc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Blasticidin S",
        "abstract_compound": null,
        "aliases": [
            "Name: Blasticidin S; blasticidin S; blasticidin-S",
            "KEGG: C02010",
            "MetaCyc: BLASTICIDIN-S"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 178.34,
        "deltagerr": 2.27,
        "formula": "C17H27N8O5",
        "id": "cpd01375",
        "inchikey": "CXNPLSGKWMLZPZ-ZNIXKSQXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Blasticidin S",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:3.18;1:18:13.51",
        "pkb": "1:9:4.25;1:25:8.28;1:26:-2.32;1:30:12.19",
        "smiles": "CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cellotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: Cellotetraose; cellotetraose",
            "BiGG: maltttr",
            "KEGG: C02013; G00459",
            "MetaCyc: CPD-13205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -691.4,
        "deltagerr": 4.79,
        "formula": "C24H42O21",
        "id": "cpd01376",
        "inchikey": "UYQJCPNSAVWAFU-ZEUIETHYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "Cellotetraose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.61;1:14:12.26;1:18:11.87;1:22:14.05;1:30:14.55;1:34:13.05;1:37:11.19;1:40:12.62",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:22:-3.69;1:30:-3.69;1:34:-3.94;1:37:-4.39;1:40:-3.95",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Choline ester",
        "abstract_compound": null,
        "aliases": null,
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO2R",
        "id": "cpd01377",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Choline ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "CoA-disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: CoA-disulfide",
            "KEGG: C02015",
            "MetaCyc: CPD-317"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -1496.81,
        "deltagerr": 6.89,
        "formula": "C42H62N14O32P6S2",
        "id": "cpd01378",
        "inchikey": "YAISMNQCMHVVLO-RWPPNECESA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1526.0,
        "name": "CoA-disulfide",
        "notes": [
            "GC"
        ],
        "pka": "1:22:0.52;1:23:5.60;1:26:1.67;1:30:2.17;1:69:3.58;1:73:3.01;1:85:1.06;1:86:6.20",
        "pkb": "",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanopyrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Cyanopyrazine; Cyanopyrazine",
            "KEGG: C02018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.97,
        "deltagerr": 5.15,
        "formula": "C5H3N3",
        "id": "cpd01379",
        "inchikey": "PMSVVUSIPKHUMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "Cyanopyrazine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-2.22;1:5:-4.82",
        "smiles": "N#Cc1cnccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclic ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic ketone",
            "KEGG: C19862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O",
        "id": "cpd01380",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "Cyclic ketone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopentanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopentanol; Cyclopentyl alcohol; cyclopentanol",
            "AraCyc: CYCLOPENTANOL",
            "CornCyc: CYCLOPENTANOL",
            "KEGG: C02020",
            "MetaCyc: CYCLOPENTANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.92,
        "deltagerr": 1.61,
        "formula": "C5H10O",
        "id": "cpd01381",
        "inchikey": "XCIXKGXIYUWCLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Cyclopentanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.95",
        "pkb": "1:6:-1.51",
        "smiles": "OC1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c1",
            "KEGG: C02021"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H58FeN4O4S2",
        "id": "cpd01382",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 862.0,
        "name": "Cytochrome c1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Erythrulose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Erythrulose; D-erythrulose; D-glycero-Tetrulose; D-glycero-tetrulose",
            "BiGG: eryth",
            "BrachyCyc: D-ERYTHRULOSE",
            "KEGG: C02022",
            "MetaCyc: D-ERYTHRULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.94,
        "deltagerr": 0.29,
        "formula": "C4H8O4",
        "id": "cpd01383",
        "inchikey": "UQPHVQVXLPRNCX-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "D-Erythrulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.90;1:6:15.45;1:8:12.54",
        "pkb": "1:1:-3.33;1:6:-3.01;1:7:-8.53;1:8:-3.86",
        "smiles": "O=C(CO)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Mannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannopyranuronate; D-Mannuronate; D-Mannuronic acid; D-mannuronate; D-mannuronic acid; alpha-D-mannuronate",
            "KEGG: C02024",
            "MetaCyc: CPD-14490; CPD-364; D-Mannopyranuronate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.5,
        "deltagerr": 1.5,
        "formula": "C6H9O7",
        "id": "cpd01384",
        "inchikey": "AEMOLEFTQBMNLQ-VANFPWTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "D-Mannuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:12.73;1:6:14.92;1:8:3.21;1:11:19.98;1:12:11.31;1:13:13.66",
        "pkb": "1:3:-4.45;1:6:-3.73;1:11:-3.69;1:12:-4.40;1:13:-3.94",
        "smiles": "O=C([O-])[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxycytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxycytosine; Deoxycytosine",
            "KEGG: C02026"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 39.1,
        "deltagerr": 1.59,
        "formula": "C4H8N3",
        "id": "cpd01385",
        "inchikey": "WKKCYLSCLQVWFD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "Deoxycytosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.51",
        "pkb": "1:3:9.52;1:7:-8.70",
        "smiles": "NC1=[NH+]CNC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrozeatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol; Dihydrozeatin; N6-(4-Hydroxyisopentanyl)adenine; dihydrozeatin",
            "AraCyc: CPD-332",
            "BrachyCyc: CPD-332",
            "CornCyc: CPD-332",
            "KEGG: C02029",
            "MetaCyc: CPD-332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.1,
        "deltagerr": 2.78,
        "formula": "C10H15N5O",
        "id": "cpd01386",
        "inchikey": "XXFACTAYGKKOQB-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Dihydrozeatin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.02;1:10:9.87;1:15:15.48",
        "pkb": "1:4:-8.01;1:5:4.07;1:6:-6.39;1:8:-0.57;1:15:-2.59",
        "smiles": "C[C@H](CO)CCNc1ncnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farnesoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Farnesoyl-CoA",
            "KEGG: C02030"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -171.55,
        "deltagerr": 2.95,
        "formula": "C36H54N7O17P3S",
        "id": "cpd01387",
        "inchikey": "JJFLTPJLELNRAZ-HKVUSDLYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 982.0,
        "name": "Farnesoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin C2",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin C2; gentamicin C2; gentamycin C2",
            "KEGG: C02033",
            "MetaCyc: CPD-14211"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -195.89,
        "deltagerr": 3.52,
        "formula": "C20H46N5O7",
        "id": "cpd01388",
        "inchikey": "XUFIWSHGXVLULG-IDLVJFIQSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Gentamicin C2",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.55;1:16:13.84;1:20:13.16",
        "pkb": "1:14:-3.78;1:16:-3.42;1:17:9.52;1:19:8.68;1:20:-3.63;1:21:7.57;1:31:10.01;1:32:9.13",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin 19",
        "abstract_compound": null,
        "aliases": [
            "Name: GA19; Gibberellin 19; Gibberellin A19; gibberellin A19",
            "AraCyc: CPD1F-96",
            "BrachyCyc: CPD1F-96",
            "CornCyc: CPD1F-96",
            "KEGG: C02034",
            "MetaCyc: CPD1F-96"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O6",
        "id": "cpd01389",
        "inchikey": "VNCQCPQAMDQEBY-YTJHIPEWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Gibberellin 19",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.33;1:23:3.94;1:25:4.61",
        "pkb": "1:19:-0.90;1:21:-7.11",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin 20",
        "abstract_compound": null,
        "aliases": [
            "Name: GA20; Gibberellin 20; Gibberellin A20; gibberellin A20",
            "AraCyc: CPD1F-140",
            "BrachyCyc: CPD1F-140",
            "CornCyc: CPD1F-140",
            "KEGG: C02035",
            "MetaCyc: CPD1F-140"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O5",
        "id": "cpd01390",
        "inchikey": "OXFPYCSNYOFUCH-AODVQFRNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Gibberellin 20",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.29;1:24:19.33",
        "pkb": "1:23:-7.13;1:24:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glygly",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Gly; Glycylglycine; N-Glycylglycine; glycyl-glycine; glycylglycine",
            "BiGG: glygly",
            "BrachyCyc: GLYCYLGLYCINE",
            "KEGG: C02037",
            "MetaCyc: GLYCYLGLYCINE",
            "iYO844: glygly"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.51,
        "deltagerr": 0.71,
        "formula": "C4H8N2O3",
        "id": "cpd01391",
        "inchikey": "YMAWOPBAYDPSLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Glycylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.32;1:7:3.52",
        "pkb": "1:1:8.14;1:9:-4.92",
        "smiles": "[NH3+]CC(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyindole; Hydroxyindole",
            "KEGG: C02040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.53,
        "deltagerr": 1.19,
        "formula": "C8H7NO",
        "id": "cpd01392",
        "inchikey": "NLMQHXUGJIAKTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Hydroxyindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.16;1:10:9.26",
        "pkb": "1:10:-5.63",
        "smiles": "Oc1cccc2[nH]ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Icosanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Arachidoyl-CoA; Eicosanoyl-CoA; Icosanoyl-CoA; arachidoyl-CoA; eicosanoyl-CoA; icosanoyl-CoA",
            "AraCyc: CPD-9965",
            "BrachyCyc: CPD-9965",
            "CornCyc: CPD-9965",
            "KEGG: C02041",
            "MetaCyc: CPD-9965"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -61.38,
        "deltagerr": 2.73,
        "formula": "C41H70N7O17P3S",
        "id": "cpd01393",
        "inchikey": "JYLSVNBJLYCSSW-IBYUJNRCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1058.0,
        "name": "Icosanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indolelactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (indol-3-yl)lactate; Indolelactate; indole lactate; indole-3-lactate; indolelactate; indolelactic acid",
            "KEGG: C02043",
            "MetaCyc: INDOLE_LACTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 36.14,
        "deltagerr": 1.08,
        "formula": "C11H10NO3",
        "id": "cpd01394",
        "inchikey": "XGILAAMKEQUXLS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Indolelactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.19;1:12:14.15;1:14:4.14",
        "pkb": "1:12:-3.85",
        "smiles": "O=C([O-])C(O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Erythrulose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,4-trihydroxy-2-butanone; 2-Butanone, 1,3,4-trihydroxy-; L-Erythrulose; L-erythrulose; L-glycero-Tetrulose; L-glycero-tetrulose",
            "BrachyCyc: ERYTHRULOSE",
            "KEGG: C02045",
            "MetaCyc: ERYTHRULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.31,
        "deltagerr": 0.63,
        "formula": "C4H8O4",
        "id": "cpd01395",
        "inchikey": "UQPHVQVXLPRNCX-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "L-Erythrulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.90;1:6:15.45;1:8:12.54",
        "pkb": "1:1:-3.33;1:6:-3.01;1:7:-8.53;1:8:-3.86",
        "smiles": "O=C(CO)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daturine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-atropinium; Daturine; Duboisine; L-Hyoscyamine; L-Tropine tropate; L-hyoscyamine; L-tropine tropate; daturine; duboisine",
            "AraCyc: L-HYOSCYAMINE",
            "KEGG: C02046",
            "MetaCyc: L-HYOSCYAMINE",
            "PlantCyc: L-HYOSCYAMINE",
            "PoplarCyc: L-HYOSCYAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO3",
        "id": "cpd01396",
        "inchikey": "RKUNBYITZUJHSG-FXUDXRNXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Daturine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.15",
        "pkb": "1:5:9.39;1:12:-7.25;1:15:-2.74",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laminariaceae",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-Glucopyranosyl-D-glucose; 3-beta-D-Glucosyl-D-glucose; 3-beta-D-glucosyl-D-glucose; Laminariaceae; Laminaribiose; Laminariobiose; laminaribiose",
            "BiGG: lmn2",
            "KEGG: C02048; G00357",
            "MetaCyc: CPD-10703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.37,
        "deltagerr": 0.77,
        "formula": "C12H22O11",
        "id": "cpd01397",
        "inchikey": "QIGJYVCQYDKYDW-LCOYTZNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Laminariaceae",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.77;1:9:13.20;1:14:11.25;1:17:12.17;1:18:14.73;1:21:14.30;1:22:13.65;1:23:15.20",
        "pkb": "1:7:-3.66;1:9:-3.95;1:14:-4.39;1:17:-3.95;1:18:-2.98;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linoleoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-Octadecadienoyl-CoA; (9Z,12Z)-octadeca-9,12-dienoyl-CoA; 18:2(n-6); Linoleoyl-CoA; cis,cis-octadeca-9,12-dienoyl-CoA; linoleoyl-CoA",
            "AraCyc: CPD-18",
            "BiGG: lnlccoa",
            "BrachyCyc: CPD-18",
            "KEGG: C02050",
            "MetaCyc: CPD-18"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -105.68,
        "deltagerr": 2.77,
        "formula": "C39H62N7O17P3S",
        "id": "cpd01398",
        "inchikey": "YECLLIMZHNYFCK-RRNJGNTNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1026.0,
        "name": "Linoleoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "maltttr",
        "abstract_compound": null,
        "aliases": [
            "Name: Maltotetraose; maltotetraose",
            "AraCyc: MALTOTETRAOSE",
            "BiGG: maltttr",
            "BrachyCyc: MALTOTETRAOSE",
            "KEGG: C02052; G00457",
            "MetaCyc: MALTOTETRAOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -693.72,
        "deltagerr": 6.03,
        "formula": "C24H42O21",
        "id": "cpd01399",
        "inchikey": "LUEWUZLMQUOBSB-AYQJAVFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "Maltotetraose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.61;1:14:12.26;1:18:11.87;1:22:14.05;1:30:14.55;1:34:13.05;1:37:11.19;1:40:12.62",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:22:-3.69;1:30:-3.69;1:34:-3.94;1:37:-4.39;1:40:-3.95",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_481",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Phenylalanine; Phenylalanine; alpha-Amino-beta-phenylpropionic acid",
            "JM_Creinhardtii: Phe; Phe_c",
            "KEGG: C02057",
            "iAO358: cll_481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.05,
        "deltagerr": 0.83,
        "formula": "C9H11NO2",
        "id": "cpd01400",
        "inchikey": "COLNVLDHVKWLRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Phenylalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:2.47",
        "pkb": "1:12:9.45",
        "smiles": "[NH3+]C(Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin K1",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-3-phytyl-1,4-naphthoquinone; 2-methyl-3-phytyl-1,4-naphthoquinone; 3-phytylmenadione; Phylloquinone; Phytonadione; Vitamin K1; phylloquinone; phytomenadione; phytonadione; vitamin K1",
            "BiGG: phllqne",
            "ChlamyCyc: 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE",
            "KEGG: C02059",
            "MetaCyc: 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE",
            "PlantCyc: 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 460.8,
        "deltagerr": 2.86,
        "formula": "C31H46O2",
        "id": "cpd01401",
        "inchikey": "MBWXNTAXLNYFJB-NKFFZRIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Vitamin K1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-9.16;1:11:-7.22",
        "smiles": "CC1=C(C/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phytanoyl-CoA; phytanoyl-CoA",
            "BiGG: phytcoa",
            "DF_Athaliana: CPD-206",
            "KEGG: C02060",
            "MetaCyc: CPD-206"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -763.91,
        "deltagerr": 3.9,
        "formula": "C41H70N7O17P3S",
        "id": "cpd01402",
        "inchikey": "NRJQGHHZMSOUEN-HHVNVSIESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1058.0,
        "name": "Phytanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostanoic acid",
            "KEGG: C02064"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 306.66,
        "deltagerr": 2.2,
        "formula": "C20H37O2",
        "id": "cpd01403",
        "inchikey": "WGJJROVFWIXTPA-OALUTQOASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Prostanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.60",
        "pkb": "",
        "smiles": "CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudotropine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudotropine; pseudotropine",
            "AraCyc: PSEUDOTROPINE",
            "BrachyCyc: PSEUDOTROPINE",
            "CornCyc: PSEUDOTROPINE",
            "KEGG: C02066",
            "MetaCyc: PSEUDOTROPINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO",
        "id": "cpd01404",
        "inchikey": "CYHOMWAPJJPNMW-RNLVFQAGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Pseudotropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.16",
        "pkb": "1:1:-2.73;1:5:9.70",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudouridine; pseudouridine",
            "AraCyc: CPD-497",
            "CornCyc: CPD-497",
            "EcoCyc: CPD-497",
            "KEGG: C02067",
            "MetaCyc: CPD-497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.48,
        "deltagerr": 0.89,
        "formula": "C9H12N2O6",
        "id": "cpd01405",
        "inchikey": "PTJWIQPHWPFNBW-GBNDHIKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Pseudouridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.15;1:10:8.66;1:12:12.60;1:14:13.25;1:16:14.85",
        "pkb": "1:3:-4.07;1:9:-3.65;1:11:-4.76;1:14:-3.65;1:16:-2.98",
        "smiles": "O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Raucaffricine",
        "abstract_compound": null,
        "aliases": [
            "Name: Raucaffricine; Vomilenine beta-D-glucoside; raucaffricine",
            "KEGG: C02074",
            "MetaCyc: RAUCAFFRICINE",
            "PlantCyc: RAUCAFFRICINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H32N2O8",
        "id": "cpd01406",
        "inchikey": "OSJPGOJPRNTSHP-MAJWLLCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "Raucaffricine",
        "notes": [
            "GC"
        ],
        "pka": "1:34:14.42;1:35:12.21;1:36:13.20;1:37:15.03",
        "pkb": "1:7:5.04;1:11:1.71;1:26:-7.27;1:28:-4.71;1:34:-3.68;1:35:-3.95;1:36:-3.65;1:37:-2.98",
        "smiles": "C/C=C1\\[C@H]2C[C@H]3C4=Nc5ccccc5C45C[C@@H](C2[C@H]5OC(C)=O)N3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Volemulose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannoheptulose; D-Sedoheptulose; D-altro-2'-Heptulos; D-altro-Heptulose; D-glucoheptulose; D-sedoheptulose; L-Galactoheptulose; SEDOHEPTULOSE; Sedoheptulose; Volemulose; altro-Heptulose; galacto-heptulose",
            "BrachyCyc: SEDOHEPTULOSE",
            "KEGG: C02076",
            "MetaCyc: SEDOHEPTULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.42,
        "deltagerr": 0.33,
        "formula": "C7H14O7",
        "id": "cpd01407",
        "inchikey": "HSNZZMHEPUFJNZ-SHUUEZRQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Volemulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.28;1:8:12.57;1:9:14.22;1:12:14.70;1:13:13.41;1:14:15.20",
        "pkb": "1:2:-4.42;1:5:-4.86;1:8:-4.03;1:9:-3.45;1:12:-3.68;1:13:-3.65;1:14:-2.98",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminourea",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminourea; Carbamoylhydrazine; Hydrazinecarboxamide; Semicarbazide; semicarbazide",
            "AraCyc: SEMICARBAZIDE",
            "EcoCyc: SEMICARBAZIDE",
            "KEGG: C02077",
            "MetaCyc: SEMICARBAZIDE",
            "PlantCyc: SEMICARBAZIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.42,
        "deltagerr": 1.1,
        "formula": "CH5N3O",
        "id": "cpd01408",
        "inchikey": "DUIOPKIIICUYRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Aminourea",
        "notes": [
            "GC"
        ],
        "pka": "1:2:12.85",
        "pkb": "1:4:-8.94;1:5:3.09",
        "smiles": "NNC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sptmyn",
        "abstract_compound": null,
        "aliases": [
            "Name: Spectinomycin",
            "BiGG: Sptmyn",
            "KEGG: C02078",
            "iSB619: Sptmyn"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -227.61,
        "deltagerr": 4.96,
        "formula": "C14H25N2O7",
        "id": "cpd01409",
        "inchikey": "UNFWWIHTNXNPBV-WXKVUWSESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Spectinomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.29;1:13:14.08;1:16:8.53;1:19:18.71",
        "pkb": "1:5:-5.45;1:8:6.70;1:12:-3.48;1:13:-3.31;1:16:-5.57;1:17:-4.30;1:18:9.23",
        "smiles": "CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Staurosporine",
        "abstract_compound": null,
        "aliases": [
            "Name: AM-2282; STP; STS; Staurosporine; staurosporine",
            "KEGG: C02079",
            "MetaCyc: STAUROSPORINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H27N4O3",
        "id": "cpd01410",
        "inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "Staurosporine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:13.51;1:24:16.24",
        "pkb": "1:17:-4.95;1:30:9.55;1:31:-1.49;1:33:-6.26",
        "smiles": "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stipitatonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Stipitatonate; stipitatonate",
            "KEGG: C02080",
            "MetaCyc: CPD-45"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -189.8,
        "deltagerr": 3.6,
        "formula": "C9H3O6",
        "id": "cpd01411",
        "inchikey": "IECSWTFJOUGQFO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Stipitatonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.46;1:14:12.46",
        "pkb": "1:8:-7.08;1:10:-9.45;1:12:-6.97;1:14:-3.81;1:15:-2.08",
        "smiles": "O=C1OC(=O)c2c([O-])cc(=O)c(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptonigrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptonigrin",
            "KEGG: C02081"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.84,
        "deltagerr": 3.85,
        "formula": "C25H21N4O8",
        "id": "cpd01412",
        "inchikey": "PVYJZLYGTZKPJE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.0,
        "name": "Streptonigrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.22;1:21:4.65;1:35:19.40",
        "pkb": "1:8:-4.60;1:12:-5.37;1:15:1.17;1:18:-6.51;1:19:-2.98;1:23:-4.51;1:35:-9.21",
        "smiles": "COC1=C(N)C(=O)c2nc(-c3nc(C(=O)[O-])c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Styrene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Styrene oxide; Styrene-7,8-oxide",
            "KEGG: C02083",
            "iRS1563: M_C02083_c",
            "iRS1597: C02083_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.53,
        "deltagerr": 1.05,
        "formula": "C8H8O",
        "id": "cpd01413",
        "inchikey": "AWMVMTVKBNGEAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Styrene oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.21",
        "smiles": "c1ccc(C2CO2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tttnt",
        "abstract_compound": null,
        "aliases": [
            "Name: S4O6-2; S4O62-; Tetrathionate; Tetrathionic acid; tetrathionate; tetrathionic acid; thioperoxydisulfuric acid",
            "BiGG: tet",
            "EcoCyc: CPD-14",
            "KEGG: C02084",
            "MetaCyc: CPD-14",
            "iRR1083: ttton"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -241.81,
        "deltagerr": 1.9,
        "formula": "O6S4",
        "id": "cpd01414",
        "inchikey": "HPQYKCJIWQFJMS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Tetrathionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-2.98;1:6:-2.18",
        "pkb": "",
        "smiles": "O=S(=O)([O-])SSS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiog",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercaptoacetic acid; Mercaptoethanoic acid; Thioglycolate; Thioglycolic acid; mercaptoacetate; mercaptoacetic acid; thioglycolate; thioglycolic acid",
            "BiGG: thiog",
            "EcoCyc: THIOGLYCOLATE",
            "KEGG: C02086",
            "MetaCyc: THIOGLYCOLATE",
            "iYO844: thiog"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.96,
        "deltagerr": 0.83,
        "formula": "C2H3O2S",
        "id": "cpd01415",
        "inchikey": "CWERGRDVMFNCDR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 91.0,
        "name": "Thioglycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.86;1:4:4.20",
        "pkb": "",
        "smiles": "O=C([O-])CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tos-Arg-CH2Cl",
        "abstract_compound": null,
        "aliases": [
            "Name: Tos-Arg-CH2Cl",
            "KEGG: C02087"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22ClN4O2S",
        "id": "cpd01416",
        "inchikey": "KSANPNINIDIXQR-NSHDSACASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Tos-Arg-CH2Cl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.89",
        "pkb": "1:6:-0.72;1:9:11.87",
        "smiles": "Cc1ccc(S(=O)(=O)N[C@H](CCl)CCCNC(N)=[NH2+])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TPCK",
        "abstract_compound": null,
        "aliases": [
            "Name: N-P-tosyl-L-phenylalaninechloromethyl ketone; N-P-tosyl-L-phenylalanyl chloromethyl ketone; N-Tosyl-L-phenylalanyl chloromethyl ketone; TPCK; Tos-Phe-CH2Cl",
            "KEGG: C02088",
            "MetaCyc: CPD-6301",
            "PlantCyc: CPD-6301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18ClNO3S",
        "id": "cpd01417",
        "inchikey": "MQUQNUAYKLCRME-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "TPCK",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.17;1:12:15.43",
        "pkb": "1:23:-8.04",
        "smiles": "Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TSH",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine; N1,N8-Bis(glutathionyl)spermidine; N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine; N1,N8-Bis-(glutathionyl)spermidine; N1,N8-bis(glutathion-S-yl)spermidine; N1,N8-bis(glutathionyl)spermidine; N1,N8-bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine; Reduced trypanothione; Trypanothione; trypanothione",
            "AraGEM: S_Trypanothione_c",
            "KEGG: C02090",
            "MetaCyc: TRYPANOTHIONE",
            "iRS1563: M_C02090_c",
            "iRS1597: C02090_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.41,
        "deltagerr": 3.37,
        "formula": "C27H50N9O10S2",
        "id": "cpd01418",
        "inchikey": "PHDOXVGRXXAYEB-VJANTYMQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 724.0,
        "name": "TSH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.90;1:8:9.76;1:12:10.13;1:25:1.64;1:47:2.24",
        "pkb": "1:21:8.90;1:38:10.57;1:44:9.37",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_184",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-(carbamoylamino)glycine; (S)-2-ureidoglycine; (S)-Ureidoglycine; (S)-ureidoglycine; S-ureidoglycine",
            "AraCyc: CPD0-2298",
            "BiGG: udg",
            "CornCyc: CPD0-2298",
            "KEGG: C02091",
            "MetaCyc: CPD0-2298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.91,
        "deltagerr": 0.89,
        "formula": "C3H7N3O3",
        "id": "cpd01419",
        "inchikey": "VTFWFHCECSOPSX-SFOWXEAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Ureidoglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.46;1:7:1.43",
        "pkb": "1:6:-3.90;1:9:7.41",
        "smiles": "NC(=O)N[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-beta-Carotene; all-trans-beta-carotene; beta,beta-carotene; beta-Carotene; beta-carotene",
            "AraCyc: CPD1F-129",
            "BiGG: caro",
            "BrachyCyc: CPD1F-129",
            "KEGG: C02094",
            "MetaCyc: CPD1F-129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 771.52,
        "deltagerr": 5.35,
        "formula": "C40H56",
        "id": "cpd01420",
        "inchikey": "OENHQHLEOONYIE-JLTXGRSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "beta-Carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bfru-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-beta-D-galactopyranose; beta-D-Fuc; beta-D-Fucose; beta-D-fucopyranose; beta-D-fucose",
            "KEGG: C02095",
            "MetaCyc: CPD-13293",
            "iIN800: bfru-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd01421",
        "inchikey": "SHZGCJCMOBCMKK-FPRJBGLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "beta-D-Fucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_392",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Xylose; beta-D-xylopyranose; beta-D-xylose",
            "AraCyc: BETA-D-XYLOSE",
            "CornCyc: BETA-D-XYLOSE",
            "EcoCyc: BETA-D-XYLOSE",
            "KEGG: C02096",
            "MetaCyc: BETA-D-XYLOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd01422",
        "inchikey": "SRBFZHDQGSBBOR-KKQCNMDGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-D-Xylose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-D-galactose; dTDP-alpha-D-galactose; dTDP-galactose",
            "AlgaGEM: S_dTDP_45_galactose_c",
            "AraGEM: S_dTDP_45_galactose_c",
            "KEGG: C02097",
            "Maize_C4GEM: S_dTDP_45_galactose_c",
            "MetaCyc: DTDP-D-GALACTOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -723.12,
        "deltagerr": 2.95,
        "formula": "C16H24N2O16P2",
        "id": "cpd01423",
        "inchikey": "YSYKRGRSMLTJNL-OAOVJFGZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "dTDP-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.96;1:13:13.93;1:20:3.18;1:24:1.73;1:31:12.20;1:34:14.52;1:35:13.14;1:36:15.07",
        "pkb": "1:13:-3.24;1:31:-3.96;1:34:-3.68;1:35:-3.65;1:36:-2.98",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-Flavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-Flavanone; (2S)-flavanone",
            "CornCyc: CPD-2043",
            "KEGG: C02099",
            "MetaCyc: CPD-2043",
            "PoplarCyc: CPD-2043",
            "SoyCyc: CPD-2043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.32,
        "deltagerr": 1.59,
        "formula": "C15H12O2",
        "id": "cpd01424",
        "inchikey": "ZONYXWQDUYMKFB-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "(2S)-Flavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.43",
        "pkb": "1:5:-4.93;1:8:-7.74",
        "smiles": "O=C1C[C@@H](c2ccccc2)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Mevalonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3,5-Dihydroxy-3-methylvaleric acid; (S)-3,5-dihydroxy-3-methylvaleric acid; (S)-Mevalonate; (S)-Mevalonic acid; (S)-mevalonate; (S)-mevalonic acid",
            "KEGG: C02104",
            "MetaCyc: CPD-350"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.22,
        "deltagerr": 0.3,
        "formula": "C6H11O4",
        "id": "cpd01425",
        "inchikey": "KJTLQQUUPVSXIM-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "(S)-Mevalonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.38;1:7:16.04;1:8:14.95",
        "pkb": "1:7:-2.41;1:8:-2.92",
        "smiles": "C[C@](O)(CCO)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Reticuline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Reticuline; (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol; (S)-Reticuline; (S)-reticuline; 1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol",
            "AraCyc: S-RETICULINE",
            "CornCyc: S-RETICULINE",
            "KEGG: C02105",
            "MaizeCyc: S-RETICULINE",
            "MetaCyc: S-RETICULINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 113.83,
        "deltagerr": 3.35,
        "formula": "C19H24NO4",
        "id": "cpd01426",
        "inchikey": "BHLYRWXGMIUIHG-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "(+)-Reticuline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.37;1:23:9.76",
        "pkb": "1:6:7.81;1:13:-5.08;1:14:-5.56;1:22:-4.95;1:23:-5.10",
        "smiles": "COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[NH+]2C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Scoulerine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-scoulerine; (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol; (13aS)-5,8,13,13a-Tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol; (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H- dibenzo[a,g]quinolizine-2,9-diol; (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol; (13as)-5, 8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol; (S)-Scoulerine; (S)-scoulerine; S-scoulerine",
            "AraCyc: S-SCOULERINE",
            "CornCyc: S-SCOULERINE",
            "KEGG: C02106",
            "MaizeCyc: S-SCOULERINE",
            "MetaCyc: S-SCOULERINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.44,
        "deltagerr": 4.99,
        "formula": "C19H21NO4",
        "id": "cpd01427",
        "inchikey": "KNWVMRVOBAFFMH-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "(S)-Scoulerine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.17;1:21:9.18",
        "pkb": "1:3:6.04;1:16:-5.08;1:19:-5.06;1:21:-5.67;1:23:-5.65",
        "smiles": "COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Campholide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Campholide",
            "KEGG: C02108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.59,
        "deltagerr": 6.21,
        "formula": "C10H16O2",
        "id": "cpd01429",
        "inchikey": "AXRMSBLBSHJLGO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "1,2-Campholide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-7.05",
        "smiles": "CC12CCC(CC(=O)O1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-cis-Retinal",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-cis-Retinal; 11-cis-Retinene; 11-cis-Vitamin A aldehyde; 11-cis-retinal; 11-cis-retinene; 11-cis-vitamin A aldehyde; cis-retinal",
            "BiGG: retinal_11_cis",
            "JP_Creinhardtii_MSB: M_retinal_DASH_11_DASH_cis_s",
            "KEGG: C02110",
            "MetaCyc: CPD-881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 346.33,
        "deltagerr": 2.81,
        "formula": "C20H28O",
        "id": "cpd01430",
        "inchikey": "NCYCYZXNIZJOKI-IOUUIBBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "11-cis-Retinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Glyceride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acylglycerol; 2-Glyceride; 2-Monoacylglycerol",
            "KEGG: C02112",
            "iRS1563: M_C02112_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7O4R",
        "id": "cpd01431",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "2-Glyceride",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.28;1:7:14.98",
        "pkb": "1:6:-2.98;1:7:-2.98;1:8:-5.27",
        "smiles": "*C(=O)OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylserine; 2-methylserine; CPD-390",
            "KEGG: C02115",
            "MetaCyc: CPD-390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.91,
        "deltagerr": 0.7,
        "formula": "C4H9NO3",
        "id": "cpd01432",
        "inchikey": "CDUUKBXTEOFITR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "2-Methylserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.17;1:8:14.82",
        "pkb": "1:5:9.18;1:8:-2.99",
        "smiles": "CC([NH3+])(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n2ppn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitropropane; 2-nitro-propane; 2-nitropropane; beta-nitropropane; dimethylnitromethane; isonitro propane; isonitropropane; nitroisopropane; propane, 2-nitro-; sec-nitropropane",
            "BiGG: n2ppn",
            "BrachyCyc: CPD-244",
            "KEGG: C02116",
            "MetaCyc: CPD-244",
            "iAbaylyiv4: CPD-244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO2",
        "id": "cpd01433",
        "inchikey": "FGLBSLMDCBOPQK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "2-Nitropropane",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.18",
        "pkb": "",
        "smiles": "CC(C)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxophytanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxophytanate; 2-Oxophytanic acid; 2-oxophytanate",
            "KEGG: C02117",
            "MetaCyc: 2-OXYPHYTANATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.39,
        "deltagerr": 1.17,
        "formula": "C20H37O3",
        "id": "cpd01434",
        "inchikey": "CQJGVSCAFSXDSB-KURKYZTESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "2-Oxophytanate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:3.73",
        "pkb": "1:6:-9.72",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxohexanoate; 3-Oxohexanoic acid; 3-ketohexanoate; 3-oxohexanoate",
            "KEGG: C02122",
            "MetaCyc: CPD-7706"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.6,
        "deltagerr": 0.33,
        "formula": "C6H9O3",
        "id": "cpd01435",
        "inchikey": "BDCLDNALSPBWPQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "3-Oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.49;1:6:4.37",
        "pkb": "1:5:-7.54",
        "smiles": "CCCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Propylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Propylmalate; 3-propylmalate",
            "KEGG: C02123",
            "MetaCyc: CPD-52"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -197.95,
        "deltagerr": 0.45,
        "formula": "C7H10O5",
        "id": "cpd01436",
        "inchikey": "LOLHYFQEDPGSHZ-AKGZTFGVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "3-Propylmalate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.05;1:8:5.52;1:10:3.68",
        "pkb": "1:6:-4.01",
        "smiles": "CCCC(C(=O)[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Chlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorophenol; 4-chlorophenol; Parachlorophenol; p-Chlorophenol",
            "KEGG: C02124",
            "MetaCyc: CPD-10870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.93,
        "deltagerr": 0.62,
        "formula": "C6H5ClO",
        "id": "cpd01437",
        "inchikey": "WXNZTHHGJRFXKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "p-Chlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.96",
        "pkb": "1:4:-6.26",
        "smiles": "Oc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Nitroaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitroaniline; 4-Nitrobenzeneamine; 4-nitroaniline; 4-nitrobenzeneamine; p-Nitroaniline; p-nitroaniline",
            "KEGG: C02126",
            "MetaCyc: 4-NITROANILINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N2O2",
        "id": "cpd01438",
        "inchikey": "TYMLOMAKGOJONV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "p-Nitroaniline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:2.13",
        "smiles": "Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetylbutyric acid; 5-Oxohexanoate; 5-Oxohexanoic acid; 5-oxohexanoate",
            "KEGG: C02129",
            "MetaCyc: 5-OXOHEXANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.6,
        "deltagerr": 0.33,
        "formula": "C6H9O3",
        "id": "cpd01440",
        "inchikey": "MGTZCLMLSSAXLD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "5-Oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.65;1:8:4.48",
        "pkb": "1:4:-7.27",
        "smiles": "CC(=O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acmalt",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-acetyl-alpha-maltose; 6-O-Acetyl-alpha-D-glucopyranosyl-(1->4)-D-glucose; 6-O-acetyl-alpha-D-glucopyranosyl-(1->4)-D-glucose; Acetyl-maltose; acetylmaltose",
            "BiGG: acmalt",
            "ChlamyCyc: ACETYLMALTOSE",
            "EcoCyc: ACETYLMALTOSE",
            "KEGG: C02130; G10592",
            "MetaCyc: ACETYLMALTOSE; CPD-18529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.21,
        "deltagerr": 0.74,
        "formula": "C14H24O12",
        "id": "cpd01441",
        "inchikey": "IJVLHLCOMOKFHH-DURRTVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Acetyl-maltose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.33;1:11:14.56;1:14:14.08;1:15:12.17;1:18:12.80;1:21:15.06;1:22:11.25",
        "pkb": "1:5:-4.39;1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65",
        "smiles": "CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylagmatine",
            "KEGG: C02131"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.24,
        "deltagerr": 1.39,
        "formula": "C7H17N4O",
        "id": "cpd01442",
        "inchikey": "JMACEDIUUMWDIC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Acetylagmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.19",
        "pkb": "1:4:-1.52;1:9:-0.74;1:12:12.33",
        "smiles": "CC(=O)NCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dioxopentanoate; Acetylpyruvate; Acetylpyruvic acid; acetopyruvate; acetylpyruvate; acetylpyruvic acid",
            "KEGG: C02132",
            "MetaCyc: CPD-612"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -93.55,
        "deltagerr": 1.0,
        "formula": "C5H5O4",
        "id": "cpd01443",
        "inchikey": "UNRQTHVKJQUDDF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Acetylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:8.90;1:7:2.86",
        "pkb": "1:4:-9.97;1:9:-7.43",
        "smiles": "CC(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allocryptopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Allocryptopine; allocryptopine",
            "KEGG: C02134",
            "MetaCyc: ALLOCRYPTOPINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.57,
        "deltagerr": 4.12,
        "formula": "C21H23NO5",
        "id": "cpd01444",
        "inchikey": "HYBRYAPKQCZIAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Allocryptopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.79",
        "pkb": "1:8:-5.74;1:9:5.48;1:12:-4.82;1:17:-7.81;1:25:-5.30;1:26:-6.21",
        "smiles": "COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Angiotonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Angiotensin; Angiotensin II; Angiotonin; Hypertensin; angiotensin II",
            "KEGG: C02135",
            "MetaCyc: CPD-12082"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 427.86,
        "deltagerr": 4.15,
        "formula": "C50H72N13O12",
        "id": "cpd01445",
        "inchikey": "CZGUSIXMZVURDU-JZXHSEFVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1045.0,
        "name": "Angiotonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.16;1:12:3.77;1:59:3.17;1:75:9.52",
        "pkb": "1:31:6.73;1:57:8.19;1:64:-1.01;1:67:11.88;1:75:-5.96",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic amine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic amine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N",
        "id": "cpd01446",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 93.0,
        "name": "Aromatic amine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "benz",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-2-phenylacetate; 2-oxo-2-phenylacetate; Benzoylformate; Benzoylformic acid; Phenylglyoxylate; Phenylglyoxylic acid; alpha-Oxo-benzeneacetic acid; benzoylformate; benzoylformic acid; phenylglyoxylate; phenylglyoxylic acid",
            "KEGG: C02137",
            "MetaCyc: PHENYLGLYOXYLATE",
            "iMO1053-PAO1: benz",
            "iMO1056: benz"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.18,
        "deltagerr": 0.64,
        "formula": "C8H5O3",
        "id": "cpd01447",
        "inchikey": "FAQJJMHZNSSFSM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Benzoylformate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.69",
        "pkb": "1:6:-9.54",
        "smiles": "O=C([O-])C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Boc-Asn-OPhNO2",
        "abstract_compound": null,
        "aliases": [
            "Name: Boc-Asn-OPhNO2",
            "KEGG: C02138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N3O7",
        "id": "cpd01448",
        "inchikey": "IAPXDJMULQXGDD-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Boc-Asn-OPhNO2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.52;1:20:15.31",
        "pkb": "1:9:-7.84;1:21:-2.61",
        "smiles": "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophyllide",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophyllide; Chlorophyllide a; chlorophyllide; chlorophyllide a",
            "AraCyc: CHLOROPHYLLIDE-A",
            "BiGG: chlld",
            "BrachyCyc: CHLOROPHYLLIDE-A",
            "KEGG: C02139",
            "MetaCyc: CHLOROPHYLLIDE-A"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H33MgN4O5",
        "id": "cpd01449",
        "inchikey": "ANWUQYTXRXCEMZ-NYABAGMLSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 613.0,
        "name": "Chlorophyllide",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.74;1:40:11.66",
        "pkb": "1:9:4.78;1:19:2.99;1:41:-8.38;1:43:-7.25",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)[O-])[C@@H](C(=O)OC)C5=O)C(CC)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corticosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,21-Dihydroxy-4-pregnene-3,20-dione; Corticosterone; Kendall's compound B; Reichstein's substance H; corticosterone",
            "AlgaGEM: S_Corticosterone_c",
            "AraGEM: S_Corticosterone_c",
            "BiGG: crtstrn",
            "KEGG: C02140",
            "MetaCyc: CORTICOSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.61,
        "deltagerr": 6.82,
        "formula": "C21H30O4",
        "id": "cpd01450",
        "inchikey": "OMFXVFTZEKFJBZ-HJTSIMOOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Corticosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:18.49;1:25:13.86",
        "pkb": "1:11:-0.26;1:22:-4.85;1:23:-7.96;1:25:-3.30",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloeucalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloeucalenol; cycloeucalenol",
            "AraCyc: CYCLOEUCALENOL",
            "BiGG: cyeuol",
            "BrachyCyc: CYCLOEUCALENOL",
            "KEGG: C02141",
            "MetaCyc: CYCLOEUCALENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O",
        "id": "cpd01451",
        "inchikey": "HUNLTIZKNQDZEI-ZKZKKXEQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Cycloeucalenol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:18.89",
        "pkb": "1:22:-1.10",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CCC45CC35CC[C@]12C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ribosyl-base",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribosyl-base; D-Ribosyl-base1; D-Ribosyl-base2",
            "KEGG: C02142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O4R",
        "id": "cpd01452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "D-Ribosyl-base",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.08;1:8:14.83;1:9:12.78",
        "pkb": "1:3:-4.15;1:6:-3.63;1:8:-2.98;1:9:-3.65",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-threo-Aldose",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-Aldose; D-threo-Aldose",
            "KEGG: C02143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd01453",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "D-threo-Aldose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.87;1:6:12.71;1:8:13.60;1:11:11.32",
        "pkb": "1:4:-3.66;1:6:-3.65;1:8:-3.94;1:9:-4.30;1:11:-4.38",
        "smiles": "*C1OC(O)[C@@H](O)[C@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrolipoate",
        "abstract_compound": null,
        "aliases": [
            "Name: DHLP; Dihydrolipoate; Dihydrolipoic acid; Dihydrothioctic acid; dihydrolipoate",
            "AraCyc: CPD-296",
            "ChlamyCyc: CPD-296",
            "CornCyc: CPD-296",
            "KEGG: C02147",
            "MetaCyc: CPD-296"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 79.63,
        "deltagerr": 1.73,
        "formula": "C8H15O2S2",
        "id": "cpd01454",
        "inchikey": "IZFHEQBZOYJLPK-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Dihydrolipoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.82;1:9:10.45;1:11:4.91",
        "pkb": "",
        "smiles": "O=C([O-])CCCC[C@@H](S)CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: Formylpyruvate",
            "KEGG: C02150"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.49,
        "deltagerr": 0.98,
        "formula": "C4H3O4",
        "id": "cpd01455",
        "inchikey": "YEZSWHPLZBZVLH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "Formylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:7.97;1:7:2.63",
        "pkb": "1:4:-9.97;1:8:-7.13",
        "smiles": "O=CCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geissoschizine",
        "abstract_compound": null,
        "aliases": [
            "Name: Geissoschizine; geissoschizine",
            "KEGG: C02151",
            "MetaCyc: GEISSOSCHIZINE",
            "PlantCyc: GEISSOSCHIZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 221.51,
        "deltagerr": 3.81,
        "formula": "C21H24N2O3",
        "id": "cpd01456",
        "inchikey": "AUOFTPXWUVYOOQ-VJBMQPMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Geissoschizine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.38;1:16:13.88",
        "pkb": "1:5:6.20;1:24:-6.89;1:25:-7.72",
        "smiles": "C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C(C=O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucotropeolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl glucosinolate; Glucotropaeolin; Glucotropeolin; benzylglucosinolate; glucotropaeolin; glucotropeolin",
            "AraCyc: GLUCOTROPEOLIN",
            "KEGG: C02153",
            "MetaCyc: GLUCOTROPEOLIN",
            "PlantCyc: GLUCOTROPEOLIN",
            "SoyCyc: GLUCOTROPEOLIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.99,
        "deltagerr": 3.75,
        "formula": "C14H18NO9S2",
        "id": "cpd01457",
        "inchikey": "QQGLQYQXUKHWPX-RFEZBLSLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Glucotropeolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:16:13.33;1:17:15.06;1:25:-3.51",
        "pkb": "1:3:-5.06;1:8:-3.78;1:10:-0.41;1:13:-3.66;1:16:-3.65;1:17:-2.98",
        "smiles": "O=S(=O)([O-])O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycerose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxypropanal; 2,3-Dihydroxypropionaldehyde; Aldotriose; Glyceraldehyde; Glycerose",
            "JM_Creinhardtii: Glyceraldehyde",
            "KEGG: C02154"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.2,
        "deltagerr": 0.17,
        "formula": "C3H6O3",
        "id": "cpd01458",
        "inchikey": "MNQZXJOMYWMBOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "Glycerose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.84;1:5:15.45",
        "pkb": "1:4:-3.74;1:5:-3.00;1:6:-7.62",
        "smiles": "O=CC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycyl-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycyl-L-leucine; Glycyl-leucine; glycyl-L-leucine; glycylleucine",
            "KEGG: C02155",
            "MetaCyc: CPD-12312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.92,
        "deltagerr": 0.69,
        "formula": "C8H16N2O3",
        "id": "cpd01459",
        "inchikey": "DKEXFJVMVGETOO-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Glycyl-leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.89;1:7:13.95",
        "pkb": "1:10:8.14;1:11:-4.44",
        "smiles": "CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxysteroid",
            "KEGG: C02159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd01460",
        "inchikey": "KVUXYQHEESDGIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Hydroxysteroid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.30;1:21:18.56",
        "pkb": "1:17:-1.60;1:21:-0.99",
        "smiles": "CC12CCC3C(CCC4CC(O)CCC43C)C1CC(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isomaltotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: Isomaltotriose",
            "KEGG: C02160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd01461",
        "inchikey": "FBJQEBRMDXPWNX-FYHZSNTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Isomaltotriose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.87;1:12:14.34;1:14:12.42;1:20:11.96;1:25:14.92;1:32:13.31;1:33:11.22;1:34:13.84",
        "pkb": "1:8:-3.65;1:12:-3.68;1:14:-3.95;1:20:-3.95;1:25:-3.68;1:32:-3.68;1:33:-4.39;1:34:-3.94",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isophenoxazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminophenoxazin-3-one; 2-amino-3-phenoxazone; 2-amino-3H-phenoxazin-3-one; 2-amino-phenoxazin-3-one; 2-aminophenoxazon; 2-aminophenoxazone; 3-Aminophenoxazone; Isophenoxazine; isophenoxazine; questiomycin A",
            "KEGG: C02161",
            "MetaCyc: ISOPHENOXAZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.11,
        "deltagerr": 3.01,
        "formula": "C12H8N2O2",
        "id": "cpd01462",
        "inchikey": "RDJXPXHQENRCNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Isophenoxazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.95",
        "pkb": "1:3:-0.29;1:12:-6.62",
        "smiles": "Nc1cc2nc3ccccc3oc-2cc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopimpinellin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,8-Dimethoxypsoralen; 5,8-dimethoxypsoralen; 5,8-dimethoxypsoralene; Dimethylpsoralen; Isopimpinellin; dimethylpsoralen; isopimpinellin",
            "KEGG: C02162",
            "MetaCyc: CPD-15049",
            "PlantCyc: CPD-9830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.8,
        "deltagerr": 3.19,
        "formula": "C13H10O5",
        "id": "cpd01463",
        "inchikey": "DFMAXQKDIGCMTL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Isopimpinellin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-5.33;1:11:-4.71;1:13:-2.86;1:15:-7.06",
        "smiles": "COc1c2ccoc2c(OC)c2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leukotriene B4",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate; (6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate; LTB4; Leukotriene B4; leukotriene B4",
            "AraCyc: 6Z8E10E14Z-5S12R-512-DIHYDROXYI",
            "BiGG: leuktrB4",
            "ChlamyCyc: 6Z8E10E14Z-5S12R-512-DIHYDROXYI",
            "KEGG: C02165",
            "MetaCyc: 6Z8E10E14Z-5S12R-512-DIHYDROXYI"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 244.13,
        "deltagerr": 1.68,
        "formula": "C20H31O4",
        "id": "cpd01464",
        "inchikey": "VNYSSYRCGWBHLG-AMOLWHMGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Leukotriene B4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.87;1:14:4.65;1:17:17.72",
        "pkb": "1:6:-1.27;1:17:-1.88",
        "smiles": "CCCCC/C=C\\C[C@@H](O)/C=C/C=C/C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leukotriene C4",
        "abstract_compound": null,
        "aliases": [
            "Name: LTC4; Leukotriene C4; leukotriene-C4",
            "AraCyc: LEUKOTRIENE-C4",
            "BiGG: leuktrC4",
            "CornCyc: LEUKOTRIENE-C4",
            "KEGG: C02166",
            "MetaCyc: LEUKOTRIENE-C4"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 206.63,
        "deltagerr": 2.38,
        "formula": "C30H45N3O9S",
        "id": "cpd01465",
        "inchikey": "GWNVDXQDILPJIG-NXOLIXFESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.0,
        "name": "Leukotriene C4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.46;1:7:15.42;1:18:14.50;1:21:3.54;1:29:1.80;1:33:4.51",
        "pkb": "1:18:-2.99;1:26:9.31",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maleylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-4,6-dioxohept-2-enedioate; 3-Maleylpyruvate; 3-maleylpyruvate; Maleylpyruvate; Maleylpyruvic acid; maleylpyruvate; maleylpyruvic acid",
            "KEGG: C02167",
            "MetaCyc: CPD-1070"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -159.24,
        "deltagerr": 0.66,
        "formula": "C7H4O6",
        "id": "cpd01466",
        "inchikey": "AZCFLHZUFANAOR-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Maleylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.52;1:9:2.97;1:12:2.22",
        "pkb": "1:5:-7.19",
        "smiles": "O=C([O-])/C=C\\C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mefenamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Mefenamic acid",
            "KEGG: C02168"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 129.06,
        "deltagerr": 1.49,
        "formula": "C15H14NO2",
        "id": "cpd01467",
        "inchikey": "HYYBABOKPJLUIN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Mefenamic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.89;1:10:17.77",
        "pkb": "1:10:-1.58",
        "smiles": "Cc1cccc(Nc2ccccc2C(=O)[O-])c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mmal",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylmalonate; Methylmalonic acid; methylmalonate",
            "AlgaGEM: S_Methylmalonate_c",
            "BiGG: mm",
            "EcoCyc: CPD-546",
            "KEGG: C02170",
            "MetaCyc: CPD-546"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -122.88,
        "deltagerr": 0.33,
        "formula": "C4H4O4",
        "id": "cpd01468",
        "inchikey": "ZIYVHBGGAOATLY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Methylmalonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:2.48;1:6:6.26",
        "pkb": "",
        "smiles": "CC(C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mononucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mononucleotide; mononucleotide",
            "KEGG: C02171",
            "RiceCyc: CPD-8585",
            "SorghumCyc: CPD-8585"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd01469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Mononucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.23;1:4:6.26;1:11:14.21;1:13:12.78",
        "pkb": "1:9:-4.15;1:11:-3.63;1:13:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylisatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acetylisatin; N-Acetylisatin; N-acetylisatin",
            "KEGG: C02172",
            "MetaCyc: N-ACETYLISATIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.9,
        "deltagerr": 2.07,
        "formula": "C10H7NO3",
        "id": "cpd01470",
        "inchikey": "LPGDEHBASRKTDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "N-Acetylisatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.08",
        "pkb": "1:12:-2.94;1:13:-7.38",
        "smiles": "CC(=O)N1C(=O)C(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHENYLSULFATE",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl sulfate; Arylsulfate; Phenol sulfate; Phenylsulfate; phenol sulfate; phenyl sulfate",
            "JP_Creinhardtii_MSB: M_arso4_c",
            "KEGG: C00850; C02180",
            "MetaCyc: CPD-16821",
            "iAbaylyiv4: PHENYLSULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.4,
        "deltagerr": 1.04,
        "formula": "C6H5O4S",
        "id": "cpd01471",
        "inchikey": "CTYRPMDGLDAWRQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Arylsulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:-2.23",
        "pkb": "",
        "smiles": "O=S(=O)([O-])Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenoxyacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenoxyacetate; Phenoxyacetic acid; phenoxyacetate",
            "KEGG: C02181",
            "MetaCyc: CPD-10902"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -26.59,
        "deltagerr": 1.06,
        "formula": "C8H7O3",
        "id": "cpd01472",
        "inchikey": "LCPDWSOZIOUXRV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "Phenoxyacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.70",
        "pkb": "1:2:-4.89",
        "smiles": "O=C([O-])COc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phloroglucinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5-Benzenetriol; 1,3,5-THB; 1,3,5-Trihydroxybenzene; 1,3,5-benzenetriol; 1,3,5-trihydroxybenzene; Phloroglucinol; phloroglucinol",
            "AraCyc: CPD-16",
            "KEGG: C02183",
            "MetaCyc: CPD-16",
            "PlantCyc: CPD-16",
            "RiceCyc: CPD-16"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.31,
        "deltagerr": 1.52,
        "formula": "C6H6O3",
        "id": "cpd01473",
        "inchikey": "QCDYQQDYXPDABM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Phloroglucinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.13;1:8:10.46;1:9:11.78",
        "pkb": "1:4:-5.37;1:8:-5.37;1:9:-5.37",
        "smiles": "Oc1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plastoquinal-9",
        "abstract_compound": null,
        "aliases": [
            "Name: Plastoquinal-9",
            "KEGG: C02184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C63H98O2",
        "id": "cpd01474",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.0,
        "name": "Plastoquinal-9",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plastoquinol-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Plastoquinol-1",
            "KEGG: C02185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 131.08,
        "deltagerr": 1.57,
        "formula": "C13H18O2",
        "id": "cpd01475",
        "inchikey": "WKFUDLTXRQQGHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Plastoquinol-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.02;1:11:11.85",
        "pkb": "1:6:-5.92;1:11:-5.88",
        "smiles": "CC(C)=CCc1cc(O)c(C)c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppp9",
        "abstract_compound": null,
        "aliases": [
            "Name: Porphyrinogen IX; Protoporphyrin; Protoporphyrin IX; protoporphyrin; protoporphyrin IX",
            "AraCyc: PROTOPORPHYRIN_IX",
            "BiGG: ppp9",
            "BrachyCyc: PROTOPORPHYRIN_IX",
            "KEGG: C02191",
            "MetaCyc: PROTOPORPHYRIN_IX"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32N4O4",
        "id": "cpd01476",
        "inchikey": "KSFOVUSSGSKXFI-UJJXFSCMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "Protoporphyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.54;1:11:16.24;1:34:3.79;1:38:4.24",
        "pkb": "1:9:5.09;1:19:4.63",
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyruvate oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyruvate oxime",
            "KEGG: C02193"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.47,
        "deltagerr": 3.24,
        "formula": "C3H4NO3",
        "id": "cpd01477",
        "inchikey": "MVGBKLTYYAYYGY-RQOWECAXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Pyruvate oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:3.42;1:7:13.03",
        "pkb": "1:3:-2.56",
        "smiles": "C/C(=N/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steryl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Steryl sulfate",
            "KEGG: C02195"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.76,
        "deltagerr": 5.34,
        "formula": "C17H27O4S",
        "id": "cpd01478",
        "inchikey": "ULRQJNITUNNDBO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Steryl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:-1.39",
        "pkb": "",
        "smiles": "O=S(=O)([O-])OC1CCC2C(CCC3C4CCCC4CCC23)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Testolactone",
            "KEGG: C02197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.32,
        "deltagerr": 6.85,
        "formula": "C19H24O3",
        "id": "cpd01479",
        "inchikey": "BPEWUONYVDABNZ-DZBHQSCQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Testolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.37",
        "pkb": "1:21:-7.05;1:22:-5.00",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thromboxane A2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z, 9alpha,11 alpha,13E,15S)-9,11-epoxy-15-hydroxythromboxa- 5,13-dien-1-oic acid; (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13- dienoate; (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate; (5Z,13E)-(15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dienoate; (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13- dien-1-oic acid; (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid; TXA2; Thromboxane A2; thromboxane A2",
            "AraCyc: ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA",
            "BiGG: txa2",
            "CornCyc: ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA",
            "KEGG: C02198",
            "MetaCyc: ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31O5",
        "id": "cpd01480",
        "inchikey": "DSNBHJFQCNUKMA-SCKDECHMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Thromboxane A2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.89;1:23:4.27",
        "pkb": "1:4:-4.06;1:8:-4.87;1:16:-2.85",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-L-rhamnose; UDP-beta-L-rhamnose; UDP-rhamnose",
            "AraCyc: UDP-L-RHAMNOSE",
            "BrachyCyc: UDP-L-RHAMNOSE",
            "ChlamyCyc: UDP-L-RHAMNOSE",
            "KEGG: C02199",
            "MetaCyc: UDP-L-RHAMNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -500.98,
        "deltagerr": 1.24,
        "formula": "C15H22N2O16P2",
        "id": "cpd01481",
        "inchikey": "DRDCJEIZVLVWNC-SLBWPEPYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "UDP-L-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.68;1:10:9.70;1:14:14.84;1:20:3.18;1:24:1.73;1:30:12.08;1:33:14.06;1:35:13.30",
        "pkb": "1:9:-3.79;1:14:-3.66;1:30:-3.96;1:33:-3.68;1:35:-3.61",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ugam",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-glucosamine; UDP-alpha-D-glucosamine; UDP-glucosamine",
            "BiGG: ugam",
            "EcoCyc: UDP-D-GLUCOSAMINE",
            "KEGG: C02200",
            "MetaCyc: UDP-D-GLUCOSAMINE",
            "iIT341: ugam"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -727.3,
        "deltagerr": 3.1,
        "formula": "C15H24N3O16P2",
        "id": "cpd01482",
        "inchikey": "CYKLRRKFBPBYEI-LLIPPXGMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "UDP-glucosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.44;1:10:9.74;1:14:13.06;1:20:3.17;1:24:1.72;1:34:14.55;1:35:13.94",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:8.64;1:34:-3.51;1:35:-3.63",
        "smiles": "[NH3+][C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Veratraldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dimethoxybenzaldehyde; 3,4-dimethoxybenzaldehyde; Veratraldehyde; Veratric aldehyde; veratraldehyde",
            "KEGG: C02201",
            "MetaCyc: VERATRALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.45,
        "deltagerr": 1.77,
        "formula": "C9H10O3",
        "id": "cpd01483",
        "inchikey": "WJUFSDZVCOTFON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Veratraldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.60;1:6:-5.32;1:12:-7.16",
        "smiles": "COc1ccc(C=O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-Phe-Phe-CHN2",
        "abstract_compound": null,
        "aliases": [
            "Name: Z-Phe-Phe-CHN2",
            "KEGG: C02202"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H27N4O",
        "id": "cpd01484",
        "inchikey": "UOTAGHOJDZCQLI-RPWUZVMVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Z-Phe-Phe-CHN2",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.68;1:16:9.71",
        "pkb": "1:4:8.16;1:7:-3.91",
        "smiles": "N#[N+]C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-Tyr-Leu-NHOH",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyloxycarbonyl-Tyr-Leu-NHOH; Cbz-Tyr-Leu-NHOH; Z-Tyr-Leu-NHOH",
            "KEGG: C02203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.48,
        "deltagerr": 2.59,
        "formula": "C23H29N3O6",
        "id": "cpd01485",
        "inchikey": "YBHTVSIBHATTHP-UXHICEINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Z-Tyr-Leu-NHOH",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.91;1:21:9.57;1:22:12.93;1:27:17.25;1:30:8.66",
        "pkb": "1:21:-5.96;1:23:-4.54;1:30:-5.54",
        "smiles": "CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Lyxose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Lyxose; alpha-D-lyxopyranose; alpha-D-lyxose",
            "BrachyCyc: CPD-227",
            "EcoCyc: CPD-227",
            "KEGG: C02204",
            "MetaCyc: CPD-227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd01486",
        "inchikey": "SRBFZHDQGSBBOR-STGXQOJASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-D-Lyxose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "O[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Xylose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-xylose; Xylose; alpha-D-Xylose; alpha-D-xylopyranose; alpha-D-xylose; wood sugar; xylose",
            "AraCyc: XYLOSE",
            "BrachyCyc: XYLOSE",
            "ChlamyCyc: XYLOSE",
            "KEGG: C01394; C02205",
            "MetaCyc: XYLOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd01487",
        "inchikey": "SRBFZHDQGSBBOR-LECHCGJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-D-Xylose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Santonin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Santonin; alpha-santonin",
            "KEGG: C02206",
            "MetaCyc: ALPHA-SANTONIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.32,
        "deltagerr": 3.77,
        "formula": "C15H18O3",
        "id": "cpd01488",
        "inchikey": "XJHDMGJURBVLLE-BOCCBSBMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "alpha-Santonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-6.07;1:17:-7.40",
        "smiles": "CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Alanopine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-[(2-carboxyethyl)amino]propanoate; (R)-beta-alanopine; N-(D-1-Carboxyethyl)-beta-alanine; N-(D-1-carboxyethyl)-beta-alanine; beta-Alanopine; beta-alanopine",
            "KEGG: C02207",
            "MetaCyc: CPD-311"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.91,
        "deltagerr": 1.03,
        "formula": "C6H10NO4",
        "id": "cpd01489",
        "inchikey": "OAWHMSFCLIYBHE-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "beta-Alanopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.60;1:10:3.82",
        "pkb": "1:6:11.02",
        "smiles": "C[C@@H]([NH2+]CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Mannose; beta-D-mannopyranose; beta-D-mannose",
            "KEGG: C02209",
            "MaizeCyc: CPD-12601",
            "MetaCyc: CPD-12601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd01490",
        "inchikey": "WQZGKKKJIJFFOK-RWOPYEJCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-cis-Sabinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-Sabinol; (+)-cis-sabinol; Sabinol",
            "KEGG: C02213",
            "MetaCyc: -CIS-SABINOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.56,
        "deltagerr": 4.16,
        "formula": "C10H16O",
        "id": "cpd01491",
        "inchikey": "MDFQXBNVOAKNAY-BBBLOLIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-cis-Sabinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.87",
        "pkb": "1:11:-1.54",
        "smiles": "C=C1[C@H]2C[C@@]2(C(C)C)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutaconic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-Glutaconate; (E)-glutaconate; (E)-glutaconic acid; Glutaconic acid; glutaconate; glutaconic acid; trans-Glutaconate; trans-Glutaconic acid; trans-glutaconate; trans-glutaconic acid",
            "EcoCyc: GLUTACONATE",
            "KEGG: C02214",
            "MetaCyc: GLUTACONATE",
            "PlantCyc: GLUTACONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -103.21,
        "deltagerr": 0.37,
        "formula": "C5H4O4",
        "id": "cpd01492",
        "inchikey": "XVOUMQNXTGKGMA-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Glutaconic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.41;1:7:3.61",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyladenine; 1-methyladenine",
            "KEGG: C02216",
            "MetaCyc: 1-METHYLADENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.79,
        "deltagerr": 0.67,
        "formula": "C6H7N5",
        "id": "cpd01493",
        "inchikey": "HPZMWTNATZPBIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "1-Methyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.85",
        "pkb": "1:4:-5.02;1:6:5.86;1:11:-1.70",
        "smiles": "Cn1cnc2ncnc-2c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Oxodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Oxodecanoate; 10-oxodecanoate; 10-oxodecanoic acid; 9-Formylnonanoic acid",
            "KEGG: C02217",
            "MetaCyc: 10-OXODECANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 65.42,
        "deltagerr": 0.72,
        "formula": "C10H17O3",
        "id": "cpd01494",
        "inchikey": "FYURGFQVSMALOD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "10-Oxodecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.93;1:11:5.02",
        "pkb": "1:13:-6.94",
        "smiles": "O=CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-didehydroalanine; 2-Aminoacrylate; 2-aminoacrylate; 2-aminoacrylic acid; 2-aminoprop-2-enoate; Dehydroalanine; alpha,beta-dehydroalanine; alpha-aminoacrylate; anhydroserine 2-aminopropenoic acid; dehydroalanine",
            "AraCyc: 2-AMINOACRYLATE",
            "BiGG: 2amac",
            "BrachyCyc: 2-AMINOACRYLATE",
            "KEGG: C02218",
            "MetaCyc: 2-AMINOACRYLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.49,
        "deltagerr": 0.35,
        "formula": "C3H5NO2",
        "id": "cpd01495",
        "inchikey": "UQBOJOOOTLPNST-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Dehydroalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.89",
        "pkb": "1:4:8.64",
        "smiles": "C=C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amuco",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-aminohexa-2,4-dienedioate; (2Z,4E)-2-aminomuconate; 2-Aminomuconate; 2-Aminomuconic acid; 2-aminomuconate; 2-aminomuconic acid; o-Aminomuconate",
            "BiGG: amuco",
            "KEGG: C02220",
            "MetaCyc: 2-AMINO-MUCONATE",
            "RiceCyc: 2-AMINO-MUCONATE",
            "SorghumCyc: 2-AMINO-MUCONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -67.91,
        "deltagerr": 0.64,
        "formula": "C6H6NO4",
        "id": "cpd01496",
        "inchikey": "ZRHONLCTYUYMIQ-TZFCGSKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "o-Aminomuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.18;1:10:3.33",
        "pkb": "1:5:8.37",
        "smiles": "[NH3+]/C(=C\\C=C\\C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Cyanopyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Cyanopyridine",
            "KEGG: C02221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.26,
        "deltagerr": 5.12,
        "formula": "C6H4N2",
        "id": "cpd01497",
        "inchikey": "FFNVQNRYTPFDDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "2-Cyanopyridine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:0.98",
        "smiles": "N#Cc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-4-oxohex-2-enedioate; 2-Maleylacetate; 2-maleylacetate; 4-Oxohex-2-enedioate; 4-oxohex-2-enedioate; Maleylacetate; maleylacetate",
            "AlgaGEM: S_2_45_Maleylacetate_c",
            "AraGEM: S_2_45_Maleylacetate_c",
            "KEGG: C02222",
            "MaizeCyc: CPD-294",
            "MetaCyc: CPD-294"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.22,
        "deltagerr": 0.5,
        "formula": "C6H4O5",
        "id": "cpd01498",
        "inchikey": "SOXXPQLIZIPMIZ-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Maleylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.56;1:8:3.83;1:11:2.54",
        "pkb": "1:4:-7.23",
        "smiles": "O=C([O-])/C=C\\C(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mbald",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylbutanal; 2-Methylbutyraldehyde; 2-methylbutanal; 2-methylbutyraldehyde",
            "AraCyc: METHYLBUT-CPD",
            "BiGG: 2mbald",
            "BrachyCyc: METHYLBUT-CPD",
            "KEGG: C02223",
            "MetaCyc: METHYLBUT-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.41,
        "deltagerr": 0.38,
        "formula": "C5H10O",
        "id": "cpd01499",
        "inchikey": "BYGQBDHUGHBGMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "2-Methylbutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.14",
        "pkb": "1:6:-7.01",
        "smiles": "CCC(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylcholine; 2-methylcholine",
            "KEGG: C02224",
            "MetaCyc: CPD-639"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 12.0,
        "deltagerr": 1.99,
        "formula": "C6H16NO",
        "id": "cpd01500",
        "inchikey": "JPKKMFOXWKNEEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "2-Methylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.84",
        "pkb": "1:8:-3.31",
        "smiles": "CC(O)C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mcit",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate; 2-Hydroxybutane-1,2,3-tricarboxylate; 2-Methylcitrate; 2-methyl-citrate",
            "BiGG: 2mcit",
            "KEGG: C02225",
            "TS_Athaliana: met202_c; met202_m; met202_p; met202_r; met202_v",
            "iAF1260: 2mcit",
            "iAG612: cbs_104"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -280.63,
        "deltagerr": 0.51,
        "formula": "C7H7O7",
        "id": "cpd01501",
        "inchikey": "YNOXCRMFGMSKIJ-WVBDSBKLSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "2-Methylcitrate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:5.50;1:9:13.73;1:11:4.79;1:13:3.18",
        "pkb": "1:9:-4.26",
        "smiles": "C[C@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citraconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylmaleate; 2-methylmaleate; Citraconate; Citraconic acid; Methylmaleic acid; citraconate; citraconic acid; methylmaleic acid",
            "AlgaGEM: S_2_45_Methylmaleate_c",
            "BiGG: citac",
            "EcoCyc: 2-METHYLMALEATE",
            "KEGG: C02226",
            "MetaCyc: 2-METHYLMALEATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -104.85,
        "deltagerr": 0.59,
        "formula": "C5H4O4",
        "id": "cpd01502",
        "inchikey": "HNEGQIOMVPPMNR-IHWYPQMZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Citraconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.31;1:9:5.60",
        "pkb": "",
        "smiles": "C/C(=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Naphthylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminonaphthalene; 2-Naphthalenamine; 2-Naphthylamine; 2-naphthylamine; 6-naphthylamine; beta-Naphthylamine; naphthalen-2-amine",
            "KEGG: C02227",
            "MetaCyc: CPD-19192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.43,
        "deltagerr": 1.53,
        "formula": "C10H9N",
        "id": "cpd01503",
        "inchikey": "JBIJLHTVPXGSAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "2-Naphthylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.25",
        "smiles": "Nc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aproa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-APA; 3-Aminopropanal; 3-amino-propanal; 3-aminopropanal; 3-aminopropionaldehyde; APAL; beta-Aminopropion aldehyde",
            "AraCyc: CPD-6082",
            "BiGG: aproa",
            "BrachyCyc: CPD-6082",
            "KEGG: C05665",
            "MetaCyc: CPD-6082"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.28,
        "deltagerr": 0.65,
        "formula": "C3H8NO",
        "id": "cpd01504",
        "inchikey": "PCXDJQZLDDHMGX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "3-Aminopropanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.17",
        "pkb": "1:4:9.68;1:5:-7.47",
        "smiles": "[NH3+]CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one; 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one; 3-MeG; 3-Methylguanine; 3-methylguanine",
            "EcoCyc: CPD-13319",
            "KEGG: C02230",
            "MetaCyc: CPD-13319",
            "PoplarCyc: CPD-13319",
            "SoyCyc: CPD-13319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.97,
        "deltagerr": 2.4,
        "formula": "C6H7N5O",
        "id": "cpd01505",
        "inchikey": "XHBSBNYEHDQRCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "3-Methylguanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:8.31;1:12:14.79",
        "pkb": "1:3:-3.66;1:6:4.02;1:10:-4.99;1:12:-9.85",
        "smiles": "Cn1c(N)nc(=O)c2nc[nH]c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Nitroacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitroacrylate; 3-nitroacrylate",
            "KEGG: C02231",
            "MetaCyc: 3-NITROACRYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2NO4",
        "id": "cpd01506",
        "inchikey": "MBNRADMGBBUWJK-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "3-Nitroacrylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:2.65",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxadpcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxoadipyl-CoA; 3-keto-adipyl-coa; 3-ketoadipyl-CoA; 3-oxoadipyl-CoA; beta-Ketoadipyl-CoA; beta-ketoadipyl-CoA",
            "AraCyc: 3-KETO-ADIPYL-COA",
            "BiGG: oxadpcoa",
            "CornCyc: 3-KETO-ADIPYL-COA",
            "KEGG: C02232",
            "MetaCyc: 3-KETO-ADIPYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -517.57,
        "deltagerr": 1.95,
        "formula": "C27H37N7O20P3S",
        "id": "cpd01507",
        "inchikey": "VKKKAAPGXHWXOO-BIEWRJSYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 905.0,
        "name": "3-Oxoadipyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.19;1:34:0.92;1:35:5.94;1:49:0.83;1:58:3.99",
        "pkb": "1:41:-1.06;1:43:4.93;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxopentanoate; 3-Oxopentanoic acid; 3-ketopentanoate; 3-oxopentanoate",
            "KEGG: C02233",
            "MetaCyc: CPD-7705"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.76,
        "deltagerr": 0.27,
        "formula": "C5H7O3",
        "id": "cpd01508",
        "inchikey": "FHSUFDYFOHSYHI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "3-Oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.50;1:7:4.22",
        "pkb": "1:4:-7.53",
        "smiles": "CCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Cyanopyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Cyanopyridine",
            "KEGG: C02234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.26,
        "deltagerr": 5.12,
        "formula": "C6H4N2",
        "id": "cpd01509",
        "inchikey": "GPHQHTOMRSGBNZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "4-Cyanopyridine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:0.87",
        "smiles": "N#Cc1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitrocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitrocatechol; 4-nitrocatechol",
            "AlgaGEM: S_4_45_Nitrocatechol_c",
            "AraGEM: S_4_45_Nitrocatechol_c",
            "KEGG: C02235",
            "Maize_C4GEM: S_4_45_Nitrocatechol_c",
            "MetaCyc: CPD-158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5NO4",
        "id": "cpd01510",
        "inchikey": "XJNPNXSISMKQEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "4-Nitrocatechol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:10.83;1:11:7.18",
        "pkb": "1:10:-6.43;1:11:-7.47",
        "smiles": "O=[N+]([O-])c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Sulfobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Sulfobenzoate; 4-Sulfobenzoic acid; 4-sulfobenzoate",
            "KEGG: C02236",
            "MetaCyc: CPD-257"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -174.78,
        "deltagerr": 1.15,
        "formula": "C7H4O5S",
        "id": "cpd01511",
        "inchikey": "HWAQOZGATRIYQG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "4-Sulfobenzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-2.68;1:12:3.93",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Oxo-D-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Oxo-D-proline; 5-oxo-D-proline; D-5-Pyrrolidone-2-carboxylic acid; D-Pyroglutamic acid",
            "EcoCyc: CPD-656",
            "KEGG: C02237",
            "MetaCyc: CPD-656"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -52.0,
        "deltagerr": 0.7,
        "formula": "C5H6NO3",
        "id": "cpd01512",
        "inchikey": "ODHCTXKNWHHXJC-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "5-Oxo-D-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.76;1:7:3.61",
        "pkb": "1:9:-2.22",
        "smiles": "O=C1CC[C@H](C(=O)[O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Valerolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Valerolactone; 5-valerolactone; delta-Valerolactone; gamma-Valerolactone",
            "KEGG: C02240",
            "MetaCyc: 5-VALEROLACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.04,
        "deltagerr": 1.19,
        "formula": "C5H8O2",
        "id": "cpd01514",
        "inchikey": "OZJPLYNZGCXSJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "5-Valerolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.03",
        "smiles": "O=C1CCCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methyladenine; 7-methyladenine",
            "EcoCyc: CPD-13320",
            "KEGG: C02241",
            "MetaCyc: CPD-13320",
            "PoplarCyc: CPD-13320",
            "SoyCyc: CPD-13320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.79,
        "deltagerr": 0.67,
        "formula": "C6H7N5",
        "id": "cpd01515",
        "inchikey": "HCGHYQLFMPXSDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "7-Methyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-2.57;1:5:3.58",
        "smiles": "Cn1cnc2ncnc(N)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one; 7-MeG; 7-Methylguanine; 7-methylguanine; N7-methylguanine",
            "EcoCyc: CPD0-2377",
            "KEGG: C02242",
            "MetaCyc: CPD0-2377",
            "PoplarCyc: CPD0-2377",
            "SoyCyc: CPD0-2377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.67,
        "deltagerr": 2.42,
        "formula": "C6H7N5O",
        "id": "cpd01516",
        "inchikey": "FZWGECJQACGGTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "7-Methylguanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:10.70",
        "pkb": "1:3:1.17;1:8:-5.71;1:9:-3.21",
        "smiles": "Cn1cnc2nc(N)[nH]c(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Oxocoformycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Oxocoformycin; 8-oxocoformycin",
            "KEGG: C02243",
            "MetaCyc: 8-OXOCOFORMYCIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 54.86,
        "deltagerr": 2.57,
        "formula": "C11H15N4O5",
        "id": "cpd01517",
        "inchikey": "PICFAMQFTUCMDC-PNHWDRBUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "8-Oxocoformycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:15:10.41;1:16:19.69;1:18:13.89;1:19:14.78",
        "pkb": "1:6:7.20;1:7:-4.84;1:9:1.11;1:14:-3.85;1:16:-9.64;1:18:-3.67;1:19:-2.98",
        "smiles": "O=C1CNC=[NH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthranilyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminobenzoyl-CoA; 2-aminobenzoyl-CoA; Anthraniloyl-CoA; Anthranilyl-CoA; anthranilate-CoA; anthraniloyl-CoA; anthranilyl-CoA",
            "KEGG: C02247",
            "MaizeCyc: 2-AMINOBENZOYL-COA",
            "MetaCyc: 2-AMINOBENZOYL-COA",
            "PlantCyc: 2-AMINOBENZOYL-COA",
            "PoplarCyc: 2-AMINOBENZOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -376.03,
        "deltagerr": 2.03,
        "formula": "C28H37N8O17P3S",
        "id": "cpd01518",
        "inchikey": "XLURBJBQJZCJHJ-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 883.0,
        "name": "Anthranilyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.32;1:34:-0.16;1:35:5.94;1:49:2.32",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:57:1.89",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arachidonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA; (5Z,8Z,11Z,14Z)-icosatetraenoyl-CoA; Arachidonoyl-CoA; Arachidonyl-CoA; arachidonoyl-CoA; arachidonyl-CoA",
            "AraGEM: S_Arachidonyl_45_CoA_c",
            "BiGG: arachdcoa",
            "BrachyCyc: ARACHIDONYL-COA",
            "KEGG: C02249",
            "MetaCyc: ARACHIDONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -65.34,
        "deltagerr": 3.16,
        "formula": "C41H62N7O17P3S",
        "id": "cpd01519",
        "inchikey": "JDEPVTUUCBFJIW-YQVDHACTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1050.0,
        "name": "Arachidonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoylagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoylagmatine; benzoylagmatine",
            "KEGG: C02253",
            "MetaCyc: CPD-566"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 201.72,
        "deltagerr": 1.5,
        "formula": "C12H19N4O",
        "id": "cpd01520",
        "inchikey": "ZRBMNUPECIGKKJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "Benzoylagmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.01",
        "pkb": "1:13:-1.08;1:16:-0.47;1:17:12.10",
        "smiles": "NC(=[NH2+])NCCCCNC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Castanospermine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6,7,8-tetrahydroxyoctahydroindolizine; 6,7-diepicastanospermine; 6-epicastanospermine; Castanospermine; castanospermine; castinospermine",
            "KEGG: C02256",
            "MetaCyc: CPD-14609"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -122.1,
        "deltagerr": 1.83,
        "formula": "C8H16NO4",
        "id": "cpd01521",
        "inchikey": "JDVVGAQPNNXQDW-TVNFTVLESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Castanospermine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.94;1:8:12.89;1:9:15.26;1:13:14.59",
        "pkb": "1:1:8.96;1:7:-3.48;1:8:-3.34;1:9:-3.61;1:13:-3.03",
        "smiles": "O[C@H]1C[NH+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Choloyl-taurine",
        "abstract_compound": null,
        "aliases": [
            "Name: Choloyl-taurine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H42NO8S",
        "id": "cpd01522",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "Choloyl-taurine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "D-2-Aminobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Aminobutanoic acid; 2-amino-n-butyric Acid; 2-aminobutyrate; 2-aminobutyric acid; D,L-alpha-amino-N-butyrate; D-2-Aminobutanoic acid; D-2-Aminobutyrate; D-2-Aminobutyric acid; DL-a-amino-N-butyric acid; alpha-aminobutyric acid; butyrine",
            "EcoCyc: CPD-3686",
            "KEGG: C02261",
            "MetaCyc: CPD-3686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd01523",
        "inchikey": "QWCKQJZIFLGMSD-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "D-2-Aminobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.62",
        "pkb": "1:6:9.53",
        "smiles": "CC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Chondrosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-deoxy-D-galactose; D-Chondrosamine; D-Galactosamine; D-galactosamine; galactosamine",
            "BrachyCyc: GALACTOSAMINE",
            "EcoCyc: GALACTOSAMINE",
            "KEGG: C02262",
            "MetaCyc: GALACTOSAMINE",
            "PlantCyc: GALACTOSAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.28,
        "deltagerr": 0.43,
        "formula": "C6H14NO5",
        "id": "cpd01524",
        "inchikey": "MSWZFWKMSRAUBD-GASJEMHNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Chondrosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.97;1:8:14.91;1:10:14.26;1:11:11.73",
        "pkb": "1:3:-6.13;1:6:-3.63;1:8:-2.98;1:10:-3.51;1:11:-4.22;1:12:8.23",
        "smiles": "[NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucose oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucose oxime",
            "KEGG: C02264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -198.16,
        "deltagerr": 3.32,
        "formula": "C6H13NO6",
        "id": "cpd01525",
        "inchikey": "FQDOAQMGAIINEJ-LJVFLWCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "D-Glucose oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.18;1:6:13.54;1:8:14.40;1:10:12.68;1:12:15.90;1:13:7.28",
        "pkb": "1:4:-3.66;1:6:-3.64;1:8:-3.65;1:10:-3.52;1:11:1.42;1:12:-2.97",
        "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Phenylalanine; D-alpha-Amino-beta-phenylpropionic acid; D-alpha-amino-beta-phenylpropionic acid; D-phenylalanine",
            "AlgaGEM: S_D_45_Phenylalanine_c",
            "EcoCyc: CPD-216",
            "KEGG: C02265",
            "MetaCyc: CPD-216",
            "SoyCyc: CPD-216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.98,
        "deltagerr": 0.63,
        "formula": "C9H11NO2",
        "id": "cpd01526",
        "inchikey": "COLNVLDHVKWLRT-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "D-Phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.47",
        "pkb": "1:9:9.45",
        "smiles": "[NH3+][C@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Xylonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Xylono-1,5-lactone; D-Xylonolactone; D-xylono-1,5-lactone; D-xylonolactone",
            "AraCyc: CPD-360",
            "KEGG: C02266",
            "MetaCyc: CPD-360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.41,
        "deltagerr": 0.51,
        "formula": "C5H8O5",
        "id": "cpd01527",
        "inchikey": "XXBSUZSONOQQGK-FLRLBIABSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "D-Xylonolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.73;1:6:11.63;1:8:13.27",
        "pkb": "1:4:-3.72;1:6:-4.26;1:8:-3.54;1:10:-7.43",
        "smiles": "O=C1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentostatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxycoformycin; Coforin; Covidarabine; Deoxycoformycin; Nipent (TN); Oncopent; Pentostatin; Vidarbine; deoxycoformycin; pentostatin",
            "KEGG: C02267",
            "MetaCyc: CPD-11928"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 111.66,
        "deltagerr": 1.38,
        "formula": "C11H17N4O4",
        "id": "cpd01528",
        "inchikey": "FPVKHBSQESCIEP-JQCXWYLXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Pentostatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.95;1:8:14.79;1:19:13.06",
        "pkb": "1:3:-4.82;1:6:-3.24;1:8:-2.98;1:10:8.33;1:16:-6.62;1:17:2.97;1:19:-3.62",
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxynucleoside; 2-Deoxy-D-ribosyl-base; 2-Deoxy-D-ribosyl-base1; 2-Deoxy-D-ribosyl-base2; Deoxynucleoside; Purine-Deoxyribonucleosides",
            "KEGG: C02269",
            "MetaCyc: Purine-Deoxyribonucleosides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O3R",
        "id": "cpd01529",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Deoxynucleoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.96;1:8:14.81",
        "pkb": "1:3:-4.13;1:6:-3.20;1:8:-2.98",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichloromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: CH2Cl2; Dichloromethane; Methylene chloride; Methylene dichloride; dichloromethane; methylene chloride; methylene dichloride",
            "KEGG: C02271",
            "MetaCyc: CPD-681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.68,
        "deltagerr": 0.71,
        "formula": "CH2Cl2",
        "id": "cpd01530",
        "inchikey": "YMWUJEATGCHHMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "Dichloromethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl sulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethyl sulfide; Diethyl thioether; Ethyl sulfide; Ethyl thioether",
            "KEGG: C02272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.72,
        "deltagerr": 1.04,
        "formula": "C4H10S",
        "id": "cpd01531",
        "inchikey": "LJSQFQKUNVCTIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "Ethyl sulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCSCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digalacturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Digalacturonate; Digalacturonic acid; alpha-D,alpha-D-digalacturonate; alpha-D,alpha-D-digalacturonic acid; alpha-D-GalA-(1->4)-alpha-D-GalA; alpha-D-galacturonosy-(1->4)-alpha-D-galacturonate; digalacturonate; digalacturonic acid; pectin disaccharide",
            "AraGEM: S_Digalacturonate_c",
            "KEGG: C02273",
            "MetaCyc: CPD-12435",
            "iRS1563: M_C02273_c",
            "iRS1597: C02273_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -463.2,
        "deltagerr": 2.95,
        "formula": "C12H16O13",
        "id": "cpd01532",
        "inchikey": "IGSYEZFZPOZFNC-MMGXBETBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Digalacturonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.91;1:11:3.46;1:15:13.05;1:16:11.28;1:17:19.28;1:19:12.30;1:23:13.60;1:24:2.80",
        "pkb": "1:15:-3.95;1:16:-4.40;1:19:-3.95;1:23:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@H](O[C@H]2[C@@H](C(=O)[O-])O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrocoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-benzodihydropyrone; 2-chromanone; 2H-1-benzopyran-2-one, 3,4-dihydro-; 3,4-Dihydrocoumarin; 3,4-dihydrocoumarin; Dihydrocoumarin; dihydrocoumarin; hydrocinnamic acid, o-hydroxy-,lactone; hydrocoumarin; melilotic lactone; melilotin; melilotol; meliotine",
            "EcoCyc: DIHYDROCOUMARIN",
            "KEGG: C02274",
            "MetaCyc: DIHYDROCOUMARIN",
            "PlantCyc: DIHYDROCOUMARIN",
            "TS_Athaliana: met775_c; met775_p; met775_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.62,
        "deltagerr": 1.7,
        "formula": "C9H8O2",
        "id": "cpd01533",
        "inchikey": "VMUXSMXIQBNMGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Dihydrocoumarin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.18",
        "smiles": "O=C1CCc2ccccc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dodecanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dodecanol; 1-dodecanol; Dodecyl alcohol; Dodecylalcohol; Lauryl alcohol; dodecan-1-ol; dodecyl alcohol; lauric alcohol; laurinic alcohol; lauryl alcohol; lorol; n-dodecanol",
            "AraCyc: CPD-7867",
            "BrachyCyc: CPD-7867",
            "CornCyc: CPD-7867",
            "KEGG: C02277",
            "MetaCyc: CPD-7867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 227.36,
        "deltagerr": 0.97,
        "formula": "C12H26O",
        "id": "cpd01534",
        "inchikey": "LQZZUXJYWNFBMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "1-Dodecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.84",
        "pkb": "1:13:-1.99",
        "smiles": "CCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ddcal",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecanal; Dodecyl aldehyde; Dodecylaldehyde; Lauraldehyde; dodecanal; lauraldehyde; lauric aldehyde; lauryl aldehyde; laurylaldehyde; n-dodecyl aldehyde",
            "AraCyc: CPD-7880",
            "BiGG: ddcal",
            "KEGG: C02278",
            "MetaCyc: CPD-7880",
            "iYO844: ddcal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 216.99,
        "deltagerr": 0.96,
        "formula": "C12H24O",
        "id": "cpd01535",
        "inchikey": "HFJRKMMYBMWEAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Dodecanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.93",
        "pkb": "1:13:-6.94",
        "smiles": "CCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-L-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-L-galactose; GDP-beta-L-galactose",
            "AraCyc: GDP-L-GALACTOSE",
            "BrachyCyc: GDP-L-GALACTOSE",
            "ChlamyCyc: GDP-L-GALACTOSE",
            "KEGG: C02280",
            "MetaCyc: GDP-L-GALACTOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -673.08,
        "deltagerr": 3.7,
        "formula": "C16H23N5O16P2",
        "id": "cpd01536",
        "inchikey": "MVMSCBBUIHUTGJ-JGQUBWHWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "GDP-L-galactose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.58;1:15:10.15;1:19:13.98;1:23:3.18;1:27:1.73;1:34:12.02;1:37:14.81;1:38:13.22",
        "pkb": "1:14:-3.85;1:19:-3.67;1:34:-3.96;1:37:-3.68;1:38:-3.65",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enoxolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-hydroxyglycyrrhetinate; Enoxolone; Glycyrrhetinate; Glycyrrhetinic acid; Glycyrrhetinic_acid; glycyrrhetinate; glycyrrhetinic acid",
            "KEGG: C02283",
            "MetaCyc: CPD-13675"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.6,
        "deltagerr": 12.64,
        "formula": "C30H45O4",
        "id": "cpd01537",
        "inchikey": "MPDGHEJMBKOTSU-WFJWTYAKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "Enoxolone",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.62;1:26:19.49;1:34:4.44",
        "pkb": "1:26:-0.84;1:33:-5.10",
        "smiles": "CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycyrrhizin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acid; Glycyrrhizic acid; Glycyrrhizin; Glycyrrhizinate; glycyrrhizic acid; glycyrrhizin; glycyrrhizinate; glycyrrhizinic acid",
            "KEGG: C02284; G09322",
            "MetaCyc: GLYCYRRHIZINATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -520.0,
        "deltagerr": 13.03,
        "formula": "C42H59O16",
        "id": "cpd01538",
        "inchikey": "LPLVUJXQOOQHMX-YXKRSGAASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 819.0,
        "name": "Glycyrrhizin",
        "notes": [
            "GC"
        ],
        "pka": "1:29:19.13;1:34:4.50;1:42:12.98;1:45:19.74;1:51:13.54;1:52:12.25;1:53:3.57;1:55:2.96",
        "pkb": "1:42:-3.73;1:51:-3.73;1:52:-3.95",
        "smiles": "CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)C(O)[C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tartronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxymalonate; 2-Hydroxymalonic acid; 2-Tartronic acid; 2-hydroxymalonate; Hydroxymalonate; Hydroxymalonic acid; Tartronic acid; hydroxymalonate; tartronate",
            "CornCyc: HYDROXYMALONATE",
            "EcoCyc: HYDROXYMALONATE",
            "KEGG: C02287",
            "MetaCyc: HYDROXYMALONATE",
            "SoyCyc: HYDROXYMALONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -182.89,
        "deltagerr": 0.34,
        "formula": "C3H2O5",
        "id": "cpd01539",
        "inchikey": "ROBFUDYVXSDBQM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Tartronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.16;1:5:4.79;1:8:13.39",
        "pkb": "1:8:-4.86",
        "smiles": "O=C([O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopiperitenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopiperitenone",
            "KEGG: C02289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.98,
        "deltagerr": 0.97,
        "formula": "C10H14O",
        "id": "cpd01540",
        "inchikey": "SEZLYIWMVRUIKT-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Isopiperitenone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.44;1:7:19.38",
        "pkb": "1:6:-4.65",
        "smiles": "C=C(C)[C@@H]1CCC(C)=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Carnitinamide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Carnitinamide; L-carnitinamide",
            "KEGG: C02290",
            "MetaCyc: CPD-573"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.39,
        "deltagerr": 2.04,
        "formula": "C7H17N2O2",
        "id": "cpd01541",
        "inchikey": "KWIXGIMKELMNGH-ZCFIWIBFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "L-Carnitinamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.28;1:9:16.34",
        "pkb": "1:7:-3.55;1:10:-2.65",
        "smiles": "C[N+](C)(C)C[C@H](O)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Latia luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate; (9E)-7,8-dihydro-10-apo-beta-caroten-10-yl formate; Latia luciferin; latia-luciferin",
            "KEGG: C02293",
            "MetaCyc: LATIA-LUCIFERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.65,
        "deltagerr": 1.37,
        "formula": "C15H24O2",
        "id": "cpd01543",
        "inchikey": "MJURCEOLOMHLAX-ZRDIBKRKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Latia luciferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-6.94",
        "smiles": "CC1=C(CC/C(C)=C/OC=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylguanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylguanidine; methylguanidine; methylguanidinium",
            "KEGG: C02294",
            "MetaCyc: CPD-593"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 88.4,
        "deltagerr": 1.33,
        "formula": "C2H8N3",
        "id": "cpd01544",
        "inchikey": "CHJJGSNFBQVOTG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Methylguanidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-0.93;1:4:12.78",
        "smiles": "CNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylitaconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-methylitaconate; 2-CH2-3-CH3-succinate; 2-Methylene-3-methylsuccinate; 2-methylene-3-methylsuccinate; 2CH2-3CH3-SUCC; Methylitaconate; methylitaconate",
            "KEGG: C02295",
            "MetaCyc: 2CH2-3CH3-SUCC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -81.4,
        "deltagerr": 0.46,
        "formula": "C6H6O4",
        "id": "cpd01545",
        "inchikey": "IZFHMLDRUVYBGK-SCSAIBSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Methylitaconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.50;1:8:3.70",
        "pkb": "",
        "smiles": "C=C(C(=O)[O-])[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyldiamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyldiamine",
            "KEGG: C02297"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H9N2O",
        "id": "cpd01546",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "N-Acetyldiamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylindoxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[(3-hydroxy-1H-indol-1-yl)]ethanone; Acetylindoxyl; N-Acetylindoxyl; N-acetylindoxyl",
            "KEGG: C02298",
            "MetaCyc: N-ACETYLINDOXYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.71,
        "deltagerr": 1.64,
        "formula": "C10H9NO2",
        "id": "cpd01547",
        "inchikey": "NNJXIAOPPYUVAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Acetylindoxyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.05;1:12:19.98",
        "pkb": "1:10:-6.32;1:13:-4.17",
        "smiles": "CC(=O)n1cc(O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylaniline; N-Methylbenzenamine; N-methylaniline",
            "KEGG: C02299",
            "MetaCyc: N-METHYLANILINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.45,
        "deltagerr": 0.88,
        "formula": "C7H9N",
        "id": "cpd01548",
        "inchikey": "AFBPFSWMIHJQDM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "N-Methylaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:4.68",
        "smiles": "CNc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenyldiazane",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrazinobenzene; Phenyldiazane; Phenylhydrazine; hydrazine, phenyl-; hydrazine-benzene; hydrazinobenzene; hydrazobenzene; monophenylhydrazine; phenylhydrazine",
            "AraCyc: PHENYLHYDRAZINE",
            "CornCyc: PHENYLHYDRAZINE",
            "EcoCyc: PHENYLHYDRAZINE",
            "KEGG: C02304",
            "MetaCyc: PHENYLHYDRAZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.14,
        "deltagerr": 0.99,
        "formula": "C6H8N2",
        "id": "cpd01549",
        "inchikey": "HKOOXMFOFWEVGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Phenyldiazane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-2.87;1:7:5.14",
        "smiles": "NNc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphocreatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Creatine phosphate; N-Phosphocreatine; N-phosphocreatine; Nomega-phosphocreatine; P-creatine; Phosphocreatine; creatine-P; creatine-phosphate; neo-ton; phosphocreatine; phosphorylcreatine",
            "BiGG: pcreat",
            "EcoCyc: CREATINE-P",
            "KEGG: C02305",
            "MetaCyc: CREATINE-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -179.86,
        "deltagerr": 0.73,
        "formula": "C4H8N3O5P",
        "id": "cpd01550",
        "inchikey": "DRBBFCLWYRJSJZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Phosphocreatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.99;1:8:3.20;1:11:-1.10;1:13:3.98",
        "pkb": "1:2:-7.84;1:4:13.57;1:11:-8.31",
        "smiles": "CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoramidate",
        "abstract_compound": null,
        "aliases": [
            "Name: Amidophosphoric acid; Phosphoramidate; Phosphoramidic acid; amidophosphoric acid; phosphoramidate; phosphoramide; phosphoramidic acid",
            "KEGG: C02306",
            "MetaCyc: PHOSPHORAMIDATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -202.96,
        "deltagerr": 0.55,
        "formula": "H2NO3P",
        "id": "cpd01551",
        "inchikey": "PTMHPRAIXMAOOB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "Phosphoramidate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:7.59;1:4:3.05",
        "pkb": "1:3:-7.89",
        "smiles": "NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGF2b",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer; 9beta,11alpha-PGF2a; 9beta,11alpha-PGF2alpha; PGF2b; PGF2beta; Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-; Prostaglandin F2b; Prostaglandin F2beta",
            "KEGG: C02314"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 185.36,
        "deltagerr": 2.06,
        "formula": "C20H33O5",
        "id": "cpd01552",
        "inchikey": "PXGPLTODNUVGFL-JZFBHDEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "PGF2b",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.22;1:10:14.51;1:16:17.68;1:23:4.36",
        "pkb": "1:8:-2.87;1:10:-2.89;1:16:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hxmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Hydroxymethyl)phenol; 2-Hydroxybenzyl alcohol; 2-hydroxybenzyl alcohol; Salicyl alcohol; Saligenin; o-hydroxybenzyl alcohol; salicyl alcohol; saligenin",
            "AraCyc: CPD-173",
            "BiGG: 2hymeph",
            "CornCyc: CPD-173",
            "KEGG: C02323",
            "MetaCyc: CPD-173"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.43,
        "deltagerr": 0.65,
        "formula": "C7H8O2",
        "id": "cpd01553",
        "inchikey": "CQRYARSYNCAZFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Saligenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.92;1:8:15.11",
        "pkb": "1:6:-5.25;1:8:-2.92",
        "smiles": "OCc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinapyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sinapoyl alcohol; Sinapyl alcohol; sinapyl alcohol; sinapyl-alcohol",
            "AraCyc: SINAPYL-ALCOHOL",
            "BrachyCyc: SINAPYL-ALCOHOL",
            "ChlamyCyc: SINAPYL-ALCOHOL",
            "KEGG: C02325",
            "MetaCyc: SINAPYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.9,
        "deltagerr": 1.86,
        "formula": "C11H14O4",
        "id": "cpd01554",
        "inchikey": "LZFOPEXOUVTGJS-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Sinapyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.40;1:15:15.62",
        "pkb": "1:7:-5.41;1:8:-4.60;1:9:-5.23;1:15:-2.53",
        "smiles": "COc1cc(/C=C/CO)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolmetin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolmetin sodium",
            "KEGG: C02328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.6,
        "deltagerr": 1.41,
        "formula": "C15H14NNaO3",
        "id": "cpd01555",
        "inchikey": "QGUALMNFRILWRA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Tolmetin sodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.93;2:1:3.09",
        "pkb": "1:6:-7.78",
        "smiles": "Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-iduronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-L-iduronate; UDP-beta-L-iduronate",
            "KEGG: C02330",
            "MetaCyc: CPD-223"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -611.28,
        "deltagerr": 1.24,
        "formula": "C15H19N2O18P2",
        "id": "cpd01556",
        "inchikey": "HDYANYHVCAPMJV-NTWGTYGRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "UDP-L-iduronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.82;1:10:9.70;1:20:2.91;1:24:1.72;1:29:19.49;1:31:12.19;1:35:13.44;1:36:3.56",
        "pkb": "1:9:-3.79;1:31:-3.96;1:35:-3.73",
        "smiles": "O=C([O-])[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Butenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butenoyl-CoA; 3-butenoyl-CoA; But-3-enoyl-CoA; Vinylacetyl-CoA; but-3-enoyl-CoA; vinylacetyl-CoA",
            "BiGG: vaccoa",
            "KEGG: C02331",
            "MetaCyc: CPD-226",
            "iRS1563: M_C02331_c; M_C02331_p",
            "iRS1597: C02331_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -400.31,
        "deltagerr": 2.02,
        "formula": "C25H36N7O17P3S",
        "id": "cpd01557",
        "inchikey": "UATIGEHITDTAGF-CITAKDKDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "3-Butenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthopterin-B2",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one; Xanthopterin; Xanthopterin-B2; xanthopterin-B2",
            "KEGG: C02333",
            "MetaCyc: CPD-1127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.11,
        "deltagerr": 2.22,
        "formula": "C9H10N4O4",
        "id": "cpd01558",
        "inchikey": "PBOYABLKUPLHMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Xanthopterin-B2",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.75;1:7:16.40;1:10:8.27;1:17:13.70",
        "pkb": "1:3:-7.76;1:5:-1.63;1:17:-3.40",
        "smiles": "CC(O)C(=O)C1=NC2C(=O)NC(=O)N=C2NC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-Arg-Arg-NHMec",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide; Z-Arg-Arg-NHMec",
            "KEGG: C02334"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -90.4,
        "deltagerr": 4.5,
        "formula": "C30H41N9O6",
        "id": "cpd01559",
        "inchikey": "MPTXQKPPFWMRPT-GOTSBHOMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.0,
        "name": "Z-Arg-Arg-NHMec",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.37;1:16:11.23",
        "pkb": "1:13:1.53;1:24:-0.54;1:26:-1.20;1:43:11.78;1:45:12.30",
        "smiles": "Cc1cc(=O)oc2cc(N[C@@H](CCCNC(N)=[NH2+])C(=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc3ccccc3)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Alanyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Alanyl-CoA; beta-alanyl-CoA",
            "KEGG: C02335",
            "MetaCyc: BETA-ALANYL-COA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -787.0,
        "deltagerr": 3.55,
        "formula": "C24H38N8O17P3S",
        "id": "cpd01560",
        "inchikey": "OIKPXGRGSUBNRF-FBMOWMAESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "beta-Alanyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:53:9.34",
        "smiles": "CC([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-Rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-6-Deoxy-L-mannose; beta-L-Mannomethylose; beta-L-Rhamnose; beta-L-rhamnopyranose; beta-L-rhamnose",
            "BrachyCyc: CPD0-1112",
            "EcoCyc: CPD0-1112",
            "KEGG: C02338",
            "MetaCyc: CPD0-1112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd01562",
        "inchikey": "SHZGCJCMOBCMKK-YJRYQGEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "beta-L-Rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acon-T",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-prop-1-ene-1,2,3-tricarboxylate; trans-Aconitate; trans-Aconitic acid; trans-aconitate; trans-aconitic acid",
            "BiGG: acon_T",
            "EcoCyc: CPD-225",
            "KEGG: C02341",
            "MetaCyc: CPD-225",
            "PlantCyc: CPD-225"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -192.55,
        "deltagerr": 0.57,
        "formula": "C6H3O6",
        "id": "cpd01563",
        "inchikey": "GTZCVFVGUGFEME-HNQUOIGGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "trans-Aconitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.02;1:9:4.29;1:11:3.65",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(\\CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norephedrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Norephedrine; Norephedrine; d-Norephedrine",
            "KEGG: C02343"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 126.5,
        "deltagerr": 0.69,
        "formula": "C9H14NO",
        "id": "cpd01564",
        "inchikey": "DLNKOYKMWOXYQA-VXNVDRBHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Norephedrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.90",
        "pkb": "1:9:9.37;1:11:-3.28",
        "smiles": "C[C@@H]([NH3+])[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenchyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Fenchyl alcohol; (-)-endo-Fenchol; (-)-endo-fenchol; 2-fenchanol; Fenchyl alcohol; alpha-fenchol; fenchol; fenchyl alcohol",
            "ChlamyCyc: CPD-685",
            "KEGG: C02344",
            "MetaCyc: CPD-685",
            "PlantCyc: CPD-685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O",
        "id": "cpd01565",
        "inchikey": "IAIHUHQCLTYTSF-HKJUDDBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Fenchyl alcohol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-0.52",
        "smiles": "CC1(C)C(O)[C@]2(C)CC[C@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-Flavan-4-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-Flavan-4-ol; (2S)-flavan-4-ol",
            "CornCyc: CPD-2042",
            "KEGG: C02345",
            "MetaCyc: CPD-2042",
            "PoplarCyc: CPD-2042",
            "SoyCyc: CPD-2042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.86,
        "deltagerr": 1.56,
        "formula": "C15H14O2",
        "id": "cpd01566",
        "inchikey": "YTMFRMLVZQOBDR-WUJWULDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "(2S)-Flavan-4-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.14",
        "pkb": "1:3:-4.90;1:10:-3.18",
        "smiles": "OC1C[C@@H](c2ccccc2)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Allantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)(-)-Allantoin; (R)-(-)-allantoin; (R)-Allantoin; R-allantoin",
            "AlgaGEM: S__40_R_41__40__45__41__45_Allantoin_c",
            "AraGEM: S__40_R_41__40__45__41__45_Allantoin_c",
            "KEGG: C02348",
            "MetaCyc: R--ALLANTOIN",
            "iRS1597: C02348_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.33,
        "deltagerr": 1.53,
        "formula": "C4H6N4O3",
        "id": "cpd01567",
        "inchikey": "POJWUDADGALRAB-PVQJCKRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "(R)-Allantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.89;1:2:18.57;1:4:12.41;1:6:7.95;1:10:19.90",
        "pkb": "1:11:-3.38",
        "smiles": "NC(=O)N[C@@H]1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzoquinone; 1,2-benzoquinone; o-Benzoquinone",
            "BrachyCyc: CPD-385",
            "CornCyc: CPD-385",
            "KEGG: C02351",
            "MaizeCyc: CPD-385",
            "MetaCyc: CPD-385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.2,
        "deltagerr": 2.37,
        "formula": "C6H4O2",
        "id": "cpd01569",
        "inchikey": "WOAHJDHKFWSLKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "1,2-Benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-8.67",
        "smiles": "O=C1C=CC=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23camp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide; (3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide; 2',3'-Cyclic AMP; adenosine 2',3'-(hydrogen phosphate); adenosine 2',3'-cyclic monophosphate; adenosine 2'3'-cyclic monophosphate; adenosine cyclic 2',3'-(hydrogen phosphate); cyclic 2',3'-AMP; cyclic 2',3'-adenosine monophosphate",
            "BiGG: 23camp",
            "EcoCyc: CPD-3707",
            "KEGG: C02353",
            "MetaCyc: CPD-3707",
            "iAF1260: 23camp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -193.43,
        "deltagerr": 3.79,
        "formula": "C10H11N5O6P",
        "id": "cpd01570",
        "inchikey": "KMYWVDDIPVNLME-VTHZCTBJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "2',3'-Cyclic AMP",
        "notes": [
            "GC"
        ],
        "pka": "1:16:1.76;1:20:14.58;1:22:18.54",
        "pkb": "1:4:-5.00;1:13:-7.80;1:14:-1.05;1:20:-2.98;1:21:3.94;1:22:-6.38",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](CO)[C@H]2OP(=O)([O-])O[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23ccmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Cyclic CMP; 2',3'-cyclic CMP; cyclic cytidine 2',3'-monophosphate; cytidine 2',3'-cyclic monophosphate",
            "BiGG: 23ccmp",
            "EcoCyc: CPD-3713",
            "KEGG: C02354",
            "MetaCyc: CPD-3713",
            "iAF1260: 23ccmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.09,
        "deltagerr": 1.26,
        "formula": "C9H11N3O7P",
        "id": "cpd01571",
        "inchikey": "NMPZCCZXCOMSDQ-XVFCMESISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "2',3'-Cyclic CMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:1.68;1:18:14.58;1:20:19.22",
        "pkb": "1:6:-4.80;1:15:4.18;1:18:-2.98",
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)([O-])O[C@H]32)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23cump",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Cyclic UMP; uridine 2'3'-cyclic monophosphate",
            "BiGG: 23cump",
            "EcoCyc: CPD-3725",
            "KEGG: C02355",
            "MetaCyc: CPD-3725",
            "iAF1260: 23cump"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -224.1,
        "deltagerr": 1.3,
        "formula": "C9H10N2O8P",
        "id": "cpd01572",
        "inchikey": "HWDMHJDYMFRXOX-XVFCMESISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "2',3'-Cyclic UMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:1.76;1:15:9.70;1:18:14.59",
        "pkb": "1:6:-4.29;1:18:-2.98;1:20:-5.40",
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)([O-])O[C@H]32)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-Aminobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-2-aminobutyric acid; (S)-2-Aminobutanoate; (S)-2-Aminobutanoic acid; (S)-2-Aminobutyric acid; (S)-2-aminobutanoate; L-(+)-2-aminobutyric acid; L-2-aminobutyrate; L-2-aminobutyric acid; L-alpha-Amino-n-butyric acid; L-alpha-amino-n-butyrate; L-alpha-amino-n-butyric acid; L-alpha-aminobutyrate; L-alpha-aminobutyric acid; L-butyrine",
            "EcoCyc: CPD0-1942",
            "KEGG: C02356",
            "MetaCyc: CPD0-1942",
            "PlantCyc: CPD0-1942",
            "SoyCyc: CPD0-1942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd01573",
        "inchikey": "QWCKQJZIFLGMSD-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "(S)-2-Aminobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.62",
        "pkb": "1:4:9.53",
        "smiles": "CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chlorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chlorobenzoate; 2-Chlorobenzoic acid; 2-chlorobenzoate; 2-chlorobenzoic acid; o-Chlorobenzoic acid; o-chlorobenzoic acid",
            "KEGG: C02357",
            "MetaCyc: CPD-256"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.09,
        "deltagerr": 0.71,
        "formula": "C7H4ClO2",
        "id": "cpd01574",
        "inchikey": "IKCLCGXPQILATA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "2-Chlorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.07",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Fluorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Fluorobenzoate; 2-Fluorobenzoic acid; 2-fluorobenzoate",
            "KEGG: C02359",
            "MetaCyc: 2-FLUOROBENZOATE",
            "PlantCyc: 2-FLUOROBENZOATE",
            "iRS1563: M_C02359_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.52,
        "deltagerr": 0.71,
        "formula": "C7H4FO2",
        "id": "cpd01575",
        "inchikey": "NSTREUWFTAOOKS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "2-Fluorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.31",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-hydroxyadipate",
            "KEGG: C02360",
            "MetaCyc: CPD-333"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -119.42,
        "deltagerr": 0.36,
        "formula": "C6H8O5",
        "id": "cpd01576",
        "inchikey": "OTTXIFWBPRRYOG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "2-Hydroxyadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.28;1:7:3.44;1:10:4.30",
        "pkb": "1:5:-3.80",
        "smiles": "O=C([O-])CCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxosuccinamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxosuccinamate; 2-Oxosuccinamic acid; 2-oxosuccinamate; L-keto-succinamate; L-oxosuccinamate; Oxaloacetamid; Oxaloacetamide; alpha-ketosuccinamate; gamma-Aminooxaloacetate; ketosuccinamate",
            "KEGG: C02362",
            "MetaCyc: 2-OXOSUCCINAMATE",
            "PlantCyc: 2-OXOSUCCINAMATE",
            "SoyCyc: 2-OXOSUCCINAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.73,
        "deltagerr": 0.53,
        "formula": "C4H4NO4",
        "id": "cpd01577",
        "inchikey": "ONGPAWNLFDCRJE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "2-Oxosuccinamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.73;1:3:10.79;1:6:2.75",
        "pkb": "1:7:-9.91;1:8:-5.08",
        "smiles": "NC(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethoxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethoxybenzoate; 3-Ethoxybenzoic acid",
            "KEGG: C02363"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.94,
        "deltagerr": 1.01,
        "formula": "C9H9O3",
        "id": "cpd01578",
        "inchikey": "DTFQMPQJMDEWKJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "3-Ethoxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.84",
        "pkb": "1:4:-4.85",
        "smiles": "CCOc1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Fluorobenzoate; 3-Fluorobenzoic acid",
            "KEGG: C02364"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.21,
        "deltagerr": 0.71,
        "formula": "C7H4FO2",
        "id": "cpd01579",
        "inchikey": "MXNBDFWNYRNIBH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "3-Fluorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.76",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc(F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyloxindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dihydro-3-methyl-2H-indol-2-one; 3-Methyloxindole; 3-methyl-1,3-dihydroindol-2-one; 3-methyloxindole",
            "KEGG: C02366",
            "MetaCyc: 3-METHYLOXINDOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.26,
        "deltagerr": 1.51,
        "formula": "C9H9NO",
        "id": "cpd01580",
        "inchikey": "BBZCPUCZKLTAJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "3-Methyloxindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.35;1:5:12.29",
        "pkb": "1:11:-5.12",
        "smiles": "CC1C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxdd",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxododecanoate; 3-Oxododecanoic acid; 3-oxo-dodecanoate; 3-oxododecanoate; 3-oxododecanoic acid",
            "KEGG: C02367",
            "MetaCyc: 3-OXODODECANOATE",
            "iMO1053-PAO1: 3oxdd",
            "iMO1056: 3oxdd"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 106.35,
        "deltagerr": 0.83,
        "formula": "C12H21O3",
        "id": "cpd01581",
        "inchikey": "DZHSPYMHDVROSM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "3-Oxododecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.48;1:8:4.44",
        "pkb": "1:4:-7.54",
        "smiles": "CCCCCCCCCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorobenzoate; 4-Chlorobenzoic acid; 4-chlorobenzoate",
            "KEGG: C02370",
            "MetaCyc: CPD-615"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.48,
        "deltagerr": 0.71,
        "formula": "C7H4ClO2",
        "id": "cpd01582",
        "inchikey": "XRHGYUZYPHTUJZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "4-Chlorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.07",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluorobenzoate; 4-Fluorobenzoic acid; 4-fluorobenzoate; p-fluorobenzoic acid",
            "KEGG: C02371",
            "MetaCyc: 4-FLUOROBENZOATE",
            "PlantCyc: 4-FLUOROBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -54.02,
        "deltagerr": 0.71,
        "formula": "C7H4FO2",
        "id": "cpd01583",
        "inchikey": "BBYDXOIZLAWGSL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "4-Fluorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.22",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Aminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminobenzenol; 4-Aminophenol; 4-Hydroxyaniline; 4-aminobenzenol; 4-aminophenol; 4-hydroxyaniline; p-Aminophenol; p-aminobenzenol; p-aminophenol; p-hydroxyaniline",
            "KEGG: C02372",
            "MetaCyc: CPD-259",
            "iRS1563: M_C02372_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.48,
        "deltagerr": 1.07,
        "formula": "C6H7NO",
        "id": "cpd01584",
        "inchikey": "PLIKAWJENQZMHA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "p-Aminophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.40",
        "pkb": "1:4:5.43;1:8:-6.30",
        "smiles": "Nc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isohexanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylpentanal; 4-methylpentanal; Isocaproaldehyde; Isohexanal; isocaproaldehyde; isohexanal",
            "BiGG: 4mptnl",
            "KEGG: C02373",
            "MetaCyc: 4-METHYLPENTANAL",
            "PlantCyc: 4-METHYLPENTANAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.57,
        "deltagerr": 0.44,
        "formula": "C6H12O",
        "id": "cpd01585",
        "inchikey": "JGEGJYXHCFUMJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Isohexanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.87",
        "pkb": "1:7:-6.94",
        "smiles": "CC(C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorocatechol; 4-chloro-1,2-benzenediol; 4-chlorobenzene-1,2-diol; 4-chlorocatechol; 4-chloropyrocatechol",
            "KEGG: C02375",
            "MetaCyc: CPD-9152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.33,
        "deltagerr": 1.02,
        "formula": "C6H5ClO2",
        "id": "cpd01586",
        "inchikey": "WWOBYPKUYODHDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "4-Chlorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.67;1:6:12.08",
        "pkb": "1:4:-6.63;1:6:-6.59",
        "smiles": "Oc1ccc(Cl)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5mcsn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(1H)-Pyrimidinone, 4-amino-5-methyl-; 5-Methylcytosine; 5-methylcytosine; Cytosine, 5-methyl-; Cytosine, 5-methyl- (VAN)",
            "BiGG: 5mcsn",
            "EcoCyc: CPD0-2018",
            "KEGG: C02376",
            "MetaCyc: CPD0-2018",
            "iYO844: 5mcsn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.45,
        "deltagerr": 0.86,
        "formula": "C5H7N3O",
        "id": "cpd01587",
        "inchikey": "LRSASMSXMSNRBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "5-Methylcytosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.85;1:8:10.24",
        "pkb": "1:3:4.94",
        "smiles": "Cc1c[nH]c(=O)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6ax",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Aminocaproic acid; 6-Aminohexanoate; 6-Aminohexanoic acid; 6-amino-n-caproate; 6-amino-n-caproic acid; 6-amino-n-hexanoic acid; 6-aminocaproic acid; 6-aminocapronate; 6-aminohexanoate; 6-aminohexanoic acid; Epsilcapramine; acepramin; acepramine; amicar; aminocaproic acid; aminokapron; atsemin; caplamin; capracid; capralense; capramol; caprolisin; e-amino-n-caproic acid; epsilcapramine; epsilon-amino-N-caproate; epsilon-aminocaproate; epsilon-aminocaproic acid; hexanoic acid, 6-amino-",
            "BiGG: 6ax",
            "ChlamyCyc: CPD-884",
            "EcoCyc: CPD-884",
            "KEGG: C02378",
            "MetaCyc: CPD-884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.87,
        "deltagerr": 0.46,
        "formula": "C6H13NO2",
        "id": "cpd01588",
        "inchikey": "SLXKOJJOQWFEFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Epsilcapramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.73",
        "pkb": "1:9:10.21",
        "smiles": "[NH3+]CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxymellein",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,8-dihydroxy-3-methyl-isochroman-1-one; 6-Hydroxymellein; 6-hydroxymellein",
            "KEGG: C02379",
            "MetaCyc: 6-HYDROXYMELLEIN",
            "PlantCyc: 6-HYDROXYMELLEIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.68,
        "deltagerr": 2.11,
        "formula": "C10H10O4",
        "id": "cpd01589",
        "inchikey": "DHLPMLVSBRRUGA-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "6-Hydroxymellein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.36;1:13:8.51",
        "pkb": "1:10:-4.01;1:12:-6.99;1:13:-5.77",
        "smiles": "C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercaptopurine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4N4S",
        "id": "cpd01590",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Mercaptopurine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "6-Methoxymellein",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methoxymellein; 6-methoxymellein; isocoumarin",
            "KEGG: C02381",
            "MetaCyc: 6-METHOXYMELLEIN",
            "PlantCyc: 6-METHOXYMELLEIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.23,
        "deltagerr": 1.72,
        "formula": "C11H12O4",
        "id": "cpd01591",
        "inchikey": "AIFNAMVERSBWPS-ZCFIWIBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "6-Methoxymellein",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.56",
        "pkb": "1:8:-4.06;1:10:-7.01;1:13:-4.85",
        "smiles": "COc1cc(O)c2c(c1)C[C@@H](C)OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CH3-N(O)=N-CH2OH",
        "abstract_compound": null,
        "aliases": [
            "Name: CH3-N(O)=N-CH2OH; Methylazoxymethanol; methyl-ONN-azoxymethanol; methylazoxymethanol",
            "KEGG: C02390",
            "MetaCyc: CPD-2421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6N2O2",
        "id": "cpd01594",
        "inchikey": "BJNBRIBHKLJMAG-ARJAWSKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "CH3-N(O)=N-CH2OH",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.65;1:6:1.24",
        "pkb": "1:5:-4.01",
        "smiles": "C/[N+]([O-])=N/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Styrylcarbinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phenyl-2-propen-1-ol; Cinnamyl alcohol; Styrylcarbinol; cinnamic alcohol; cinnamyl alcohol",
            "AraCyc: CINNAMYL-ALC",
            "BrachyCyc: CINNAMYL-ALC",
            "ChlamyCyc: CINNAMYL-ALC",
            "KEGG: C02394",
            "MetaCyc: CINNAMYL-ALC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.0,
        "deltagerr": 0.71,
        "formula": "C9H10O",
        "id": "cpd01595",
        "inchikey": "OOCCDEMITAIZTP-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Styrylcarbinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.62",
        "pkb": "1:10:-2.53",
        "smiles": "OC/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohex-2-enone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Cyclohexen-1-one; Cyclohex-2-enone; cyclohex-2-enone",
            "KEGG: C02395",
            "MetaCyc: CPD-282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.93,
        "deltagerr": 1.78,
        "formula": "C6H8O",
        "id": "cpd01596",
        "inchikey": "FWFSEYBSWVRWGL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Cyclohex-2-enone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.36",
        "pkb": "1:4:-4.65",
        "smiles": "O=C1C=CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylmacrocin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'''-O-Demethyllactenocin; Demethylmacrocin; demethylmacrocin",
            "KEGG: C02400",
            "MetaCyc: DEMETHYLMACROCIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H74NO17",
        "id": "cpd01597",
        "inchikey": "ALZAOGATQMXJKX-UQRCBBHQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "Demethylmacrocin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.60;1:22:14.70;1:26:13.03;1:34:15.17;1:57:12.06;1:60:13.49;1:62:14.26",
        "pkb": "1:6:8.43;1:11:-3.78;1:22:-3.32;1:26:-3.64;1:34:-2.97;1:57:-3.95;1:60:-3.68;1:62:-3.61",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Formyl phosphate; formyl phosphate",
            "KEGG: C02405",
            "MetaCyc: CPD-495"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -286.5,
        "deltagerr": 1.33,
        "formula": "CHO5P",
        "id": "cpd01598",
        "inchikey": "TVISEJUYYBUVNV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "Formyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.27;1:5:6.31",
        "pkb": "1:7:-7.21",
        "smiles": "O=COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GLUTACONYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-4-Carboxybut-2-enoyl-CoA; (2E)-4-carboxybut-2-enoyl-CoA; (E)-Glutaconyl-CoA; (E)-glutaconyl-CoA; 4-Carboxybut-2-enoyl-CoA; Glutaconyl-1-CoA; Glutaconyl-CoA; glutaconyl-1-CoA; glutaconyl-coenzyme A; pent-2-enoyl-CoA",
            "AraCyc: GLUTACONYL-COA",
            "KEGG: C02411",
            "MetaCyc: GLUTACONYL-COA",
            "PlantCyc: GLUTACONYL-COA",
            "PoplarCyc: GLUTACONYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -490.55,
        "deltagerr": 2.01,
        "formula": "C26H35N7O19P3S",
        "id": "cpd01599",
        "inchikey": "URTLOTISFJPPOU-DEGQQWIJSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.0,
        "name": "Glutaconyl-1-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.21;1:34:0.92;1:35:5.94;1:49:0.83;1:55:4.10",
        "pkb": "1:41:-1.06;1:43:4.95;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptopyranosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptopyranosides",
            "KEGG: C02413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24O7",
        "id": "cpd01600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Heptopyranosides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxycobalamin",
        "abstract_compound": null,
        "aliases": null,
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H89CoN13O15PR",
        "id": "cpd01601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1346.0,
        "name": "Hydroxycobalamin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Hypotaurocyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hypotaurocyamine; [amino-(2-sulfoethylamino)methylene]ammonium; hypotaurocyamine",
            "KEGG: C02419",
            "MetaCyc: HYPOTAUROCYAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H9N3O2S",
        "id": "cpd01602",
        "inchikey": "KYRKWKDNGQIWHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "Hypotaurocyamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:1.83",
        "pkb": "1:4:-1.84;1:6:12.38",
        "smiles": "NC(=[NH2+])NCCS(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutyronitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylpropanenitrile; 2-methylpropionitrile; Isobutyronitrile; isobutyronitrile",
            "KEGG: C02420",
            "MetaCyc: CPD-4864",
            "PlantCyc: CPD-4864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.28,
        "deltagerr": 4.93,
        "formula": "C4H7N",
        "id": "cpd01603",
        "inchikey": "LRDFRRGEGBBSRN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 69.0,
        "name": "Isobutyronitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isonicotineamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Isonicotinamide; Isonicotineamide",
            "KEGG: C02421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.92,
        "deltagerr": 0.84,
        "formula": "C6H6N2O",
        "id": "cpd01604",
        "inchikey": "VFQXVTODMYMSMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Isonicotineamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.71",
        "pkb": "1:8:-2.64;1:9:3.45",
        "smiles": "NC(=O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lglyald",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,3-dihydroxypropanal; L-(-)-glyceraldehyde; L-2,3-Dihydroxypropanal; L-2,3-Dihydroxypropionaldehyde; L-Aldotriose; L-Glyceraldehyde; L-Glycerose; L-glyceraldehyde",
            "BiGG: Lglyald",
            "CornCyc: L-GLYCERALDEHYDE",
            "EcoCyc: L-GLYCERALDEHYDE",
            "KEGG: C02426",
            "MetaCyc: L-GLYCERALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.2,
        "deltagerr": 0.17,
        "formula": "C3H6O3",
        "id": "cpd01605",
        "inchikey": "MNQZXJOMYWMBOU-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "L-Glycerose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.84;1:5:15.45",
        "pkb": "1:4:-3.74;1:5:-3.00;1:6:-7.62",
        "smiles": "O=C[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Homocitrulline",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Homocitrulline; L-homocitrulline; homocitrulline",
            "KEGG: C02427",
            "MetaCyc: CPD-161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.96,
        "deltagerr": 0.89,
        "formula": "C7H15N3O3",
        "id": "cpd01606",
        "inchikey": "XIGSAGMEBXLVJJ-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "L-Homocitrulline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.42;1:10:2.35",
        "pkb": "1:11:-1.73;1:13:9.53",
        "smiles": "NC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rhamnofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-RHAMNOFURANOSE; L-Rhamnofuranose; L-rhamnofuranose",
            "AraCyc: L-RHAMNOFURANOSE",
            "CornCyc: L-RHAMNOFURANOSE",
            "EcoCyc: L-RHAMNOFURANOSE",
            "KEGG: C02431",
            "MetaCyc: L-RHAMNOFURANOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.68,
        "deltagerr": 0.34,
        "formula": "C6H12O5",
        "id": "cpd01607",
        "inchikey": "AFNUZVCFKQUDBJ-ZZWDRFIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "L-Rhamnofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.89;1:8:14.75;1:10:14.09;1:11:11.31",
        "pkb": "1:3:-4.39;1:6:-3.68;1:8:-3.06;1:10:-3.94;1:11:-4.39",
        "smiles": "C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scys-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Selenocysteine; S-Sulfo-L-cysteine; S-sulfo-L-cysteine; S-sulfocysteine",
            "AraCyc: SULFO-CYSTEINE",
            "BiGG: scys__L; selcys",
            "BrachyCyc: SULFO-CYSTEINE",
            "KEGG: C02432; C05824",
            "MetaCyc: SULFO-CYSTEINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO5S2",
        "id": "cpd01608",
        "inchikey": "NOKPBJYHPHHWAN-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "L-Selenocysteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.87;1:9:1.17",
        "pkb": "1:10:8.99",
        "smiles": "[NH3+][C@@H](CSS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Ethylmaleimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-pyrrole-2,5-dione, 1-ethyl-; N-EM; N-Ethylmaleimide; N-ethylmaleimide; ethylmaleimide; maleic acid N-ethylimide; maleimide, N-ethyl-",
            "AraCyc: N-ETHYLMALEIMIDE",
            "CornCyc: N-ETHYLMALEIMIDE",
            "EcoCyc: N-ETHYLMALEIMIDE",
            "KEGG: C02441",
            "MetaCyc: N-ETHYLMALEIMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.92,
        "deltagerr": 1.89,
        "formula": "C6H7NO2",
        "id": "cpd01609",
        "inchikey": "HDFGOPSGAURCEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "N-Ethylmaleimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.32",
        "smiles": "CCN1C(=O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyltyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyltyramine; N-methyltyramine",
            "AlgaGEM: S_N_45_Methyltyramine_c",
            "AraGEM: S_N_45_Methyltyramine_c",
            "KEGG: C02442",
            "Maize_C4GEM: S_N_45_Methyltyramine_c",
            "MetaCyc: CPD-391"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 121.0,
        "deltagerr": 1.25,
        "formula": "C9H14NO",
        "id": "cpd01610",
        "inchikey": "AXVZFRBSCNEKPQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "N-Methyltyramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.54",
        "pkb": "1:7:-5.45;1:10:9.82",
        "smiles": "C[NH2+]CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Acyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Acyl-L-lysine",
            "KEGG: C02444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N2O3R",
        "id": "cpd01611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "N6-Acyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.58;1:10:17.14",
        "pkb": "1:5:9.53;1:13:2.25",
        "smiles": "*C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonane-4,6-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonane-4,6-dione; nonane-4,6-dione",
            "KEGG: C02445",
            "MetaCyc: NONANE-46-DIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.23,
        "deltagerr": 1.14,
        "formula": "C9H16O2",
        "id": "cpd01612",
        "inchikey": "ZDYWPVCQPUPOJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Nonane-4,6-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:7.91",
        "pkb": "1:4:-7.19;1:8:-8.15",
        "smiles": "CCCC(=O)CC(=O)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pent-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-pentenoyl-CoA; Pent-2-enoyl-CoA",
            "BiGG: pt2coa",
            "KEGG: C02451",
            "MetaCyc: CPD-20685"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -379.75,
        "deltagerr": 2.07,
        "formula": "C26H38N7O17P3S",
        "id": "cpd01613",
        "inchikey": "GJSFKOVNQYGUGN-JQVZGLFNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "Pent-2-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perillyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Perillyl alcohol; (-)-Perillylalcohol; (-)-perillyl alcohol; (4S)-perillyl alcohol; Perillyl alcohol; p-Mentha-1,8-dien-7-ol",
            "BiGG: perillyl",
            "KEGG: C02452",
            "MetaCyc: CPD-261",
            "PlantCyc: CPD-261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.31,
        "deltagerr": 1.53,
        "formula": "C10H16O",
        "id": "cpd01614",
        "inchikey": "NDTYTMIUWGWIMO-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Perillyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.86",
        "pkb": "1:8:-1.99",
        "smiles": "C=C(C)[C@@H]1CC=C(CO)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenolic steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenolic steroid; a phenolic steroid",
            "AraCyc: PHENOLIC-STEROID",
            "BrachyCyc: PHENOLIC-STEROID",
            "CornCyc: PHENOLIC-STEROID",
            "KEGG: C02453",
            "MetaCyc: PHENOLIC-STEROID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.3,
        "deltagerr": 4.41,
        "formula": "C18H24O",
        "id": "cpd01615",
        "inchikey": "HJKVPZJVBHWFCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Phenolic steroid",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.33",
        "pkb": "1:19:-5.45",
        "smiles": "CC12CCCC1C1CCc3cc(O)ccc3C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzenediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Benzenediamine; Benzenediamine; Diaminobenzene; Phenylenediamine; m-Diaminobenzene; m-Phenylenediamine; meta-Phenylenediamine",
            "KEGG: C02454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.03,
        "deltagerr": 1.23,
        "formula": "C6H8N2",
        "id": "cpd01616",
        "inchikey": "WZCQRUWWHSTZEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Benzenediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:5.48;1:7:2.73",
        "smiles": "Nc1cccc(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phenylethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenylethylamine; alpha-Methylbenzylamine; alpha-Phenylethylamine",
            "KEGG: C02455"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 143.69,
        "deltagerr": 0.68,
        "formula": "C8H12N",
        "id": "cpd01617",
        "inchikey": "RQEUFEKYXDPUSK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "1-Phenylethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:9.52",
        "smiles": "CC([NH3+])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Propanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Propanediol; 1,3-propanediol; PDO; Propane-1,3-diol; TMG; Trimethylene glycol; propane-1,3-diol",
            "BiGG: 13ppd",
            "EcoCyc: CPD-347",
            "KEGG: C02457",
            "MetaCyc: CPD-347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.48,
        "deltagerr": 0.27,
        "formula": "C3H8O2",
        "id": "cpd01618",
        "inchikey": "YPFDHNVEDLHUCE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "1,3-Propanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.60;1:5:16.30",
        "pkb": "1:4:-2.41;1:5:-2.41",
        "smiles": "OCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sabinene hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sabinene hydrate; sabinene hydrate",
            "AlgaGEM: S_Sabinene_32_hydrate_c",
            "AraGEM: S_Sabinene_32_hydrate_c",
            "KEGG: C02462",
            "Maize_C4GEM: S_Sabinene_32_hydrate_c",
            "MetaCyc: CPD-682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.55,
        "deltagerr": 3.62,
        "formula": "C10H18O",
        "id": "cpd01619",
        "inchikey": "KXSDPILWMGFJMM-OPRDCNLKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Sabinene hydrate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.13",
        "pkb": "1:11:-0.99",
        "smiles": "CC(C)[C@]12CC[C@@](C)(O)[C@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre2",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrosirohydrochlorin; Precorrin 2; dihydrosirohydrochlorin; precorrin-2",
            "AraCyc: DIHYDROSIROHYDROCHLORIN",
            "BiGG: dscl; pre2",
            "BrachyCyc: DIHYDROSIROHYDROCHLORIN",
            "KEGG: C02463",
            "MetaCyc: DIHYDROSIROHYDROCHLORIN"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H41N4O16",
        "id": "cpd01620",
        "inchikey": "OQIIYZQTTMKFAU-ZNLOQLQNSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 856.0,
        "name": "Precorrin 2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.49;1:24:4.75;1:32:5.12;1:44:4.06;1:50:3.84;1:56:4.27;1:58:3.59;1:61:3.21",
        "pkb": "",
        "smiles": "C[C@@]1(CC(=O)[O-])/C2=C/c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])/C=C3\\N/C(=C\\C(=[NH+]2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T3",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'5-Triiodo-L-thyronine; 3,5,3'-Triiodo-L-thyronine; 3,5,3'-Triiodothyronine; 3,5,3'-triiodo-L-thyronine; 3,5,3'-triiodothyronine; 4-(3-iodo-4-hydroxy-phenoxy)-3,5-diiodophenylalanine; L-3,5,3'-Triiodothyronine; L-3,5,3'-triiodothyronine; L-triiodothyronine; Liothyronine; O-(4-hydroxy-3-iodo-phenyl)-3,5-diiodo-L-tyrosine; T3; Triiodothyronine; Triiodothyronine, reverse; triiodothyronine; triothyrone",
            "KEGG: C02465",
            "MetaCyc: LIOTHYRONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.25,
        "deltagerr": 3.16,
        "formula": "C15H12I3NO4",
        "id": "cpd01621",
        "inchikey": "AUYYCJSJGJYCDS-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 651.0,
        "name": "T3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.49;1:22:0.30",
        "pkb": "1:2:-3.79;1:19:-6.41;1:21:9.48",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide; 1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triolate 2,4,6-trioxide; 2,4,6-trihydroxido-2,4,6-trioxido-1,3,5-trioxy-2,4,6-triphosphy-[6]cycle; Trimetaphosphate; Trimetaphosphoric acid; cyclo-Triphosphoric acid; cyclo-triphosphoric acid; tri--oxido-tris(hydroxidooxidophosphorus); trimetaphosphate; trimetaphosphoric acid",
            "BiGG: tmp",
            "EcoCyc: CPD-610",
            "KEGG: C02466",
            "MetaCyc: CPD-610",
            "iYO844: tmp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -570.0,
        "deltagerr": 2.87,
        "formula": "O9P3",
        "id": "cpd01622",
        "inchikey": "AZSFNUJOCKMOGB-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Trimetaphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:0.40;1:10:1.30;1:11:2.24",
        "pkb": "",
        "smiles": "O=P1([O-])OP(=O)([O-])OP(=O)([O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-galactosamine; UDP-alpha-D-galactosamine; UDP-galactosamine",
            "KEGG: C02467",
            "MetaCyc: UDP-D-GALACTOSAMINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -727.3,
        "deltagerr": 3.1,
        "formula": "C15H24N3O16P2",
        "id": "cpd01623",
        "inchikey": "CYKLRRKFBPBYEI-KXIKUQEESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "UDP-galactosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.44;1:10:9.74;1:14:13.06;1:20:3.17;1:24:1.72;1:34:14.55;1:35:13.94",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:8.64;1:34:-3.51;1:35:-3.63",
        "smiles": "[NH3+][C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uroporphyrin III",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8,13,17-tetrakis(carboxymethyl)-21H,23H-prophine-2,7,12,18...; Uroporphyrin III; uroporphyrin III",
            "BiGG: upp3",
            "EcoCyc: UROPORPHYRIN_III",
            "KEGG: C02469",
            "MetaCyc: UROPORPHYRIN_III",
            "PlantCyc: UROPORPHYRIN_III"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H30N4O16",
        "id": "cpd01624",
        "inchikey": "VZVFNUAIRVUCEW-UJJXFSCMSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 822.0,
        "name": "Uroporphyrin III",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.16;1:22:3.48;1:38:3.96;1:40:5.01;1:49:4.38;1:51:4.64;1:56:3.11;1:59:3.74",
        "pkb": "",
        "smiles": "O=C([O-])CCC1=C(CC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)[O-])c5CCC(=O)[O-])C(CCC(=O)[O-])=C4CC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthurenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthurenate; Xanthurenic acid; xanthurenate",
            "CornCyc: XANTHURENATE",
            "KEGG: C02470",
            "MetaCyc: XANTHURENATE",
            "PoplarCyc: XANTHURENATE",
            "SoyCyc: XANTHURENATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.35,
        "deltagerr": 1.47,
        "formula": "C10H6NO4",
        "id": "cpd01625",
        "inchikey": "FBZONXHGGPHHIY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Xanthurenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.07;1:11:11.34;1:14:1.14",
        "pkb": "1:3:5.75;1:9:-5.16;1:11:-4.72",
        "smiles": "O=C([O-])c1cc(O)c2cccc(O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Lyxoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Lyxoside",
            "KEGG: C02473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd01626",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-D-Lyxoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.29;1:10:14.83;1:11:13.42",
        "pkb": "1:3:-4.04;1:4:-4.76;1:6:-3.92;1:10:-3.67;1:11:-3.53",
        "smiles": "*O[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-L-mannose; L-mannomethylose; L-rhamnose; alpha-6-Deoxy-L-mannose; alpha-L-Mannomethylose; alpha-L-Rhamnose; alpha-L-rhamnose; isodulcit; rhamnose",
            "BrachyCyc: RHAMNOSE",
            "EcoCyc: RHAMNOSE",
            "KEGG: C02476",
            "MetaCyc: RHAMNOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd01627",
        "inchikey": "SHZGCJCMOBCMKK-HGVZOGFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "alpha-L-Rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin E",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4'R,8'R)-alpha-tocopherol; (R,R,R)-alpha-tocopherol; 5,7,8-trimethyltocol; Vitamin E; alpha-Tocopherol; alpha-tocopherol",
            "AraCyc: ALPHA-TOCOPHEROL",
            "BiGG: avite1",
            "BrachyCyc: ALPHA-TOCOPHEROL",
            "KEGG: C02477",
            "MetaCyc: ALPHA-TOCOPHEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 454.79,
        "deltagerr": 3.0,
        "formula": "C29H50O2",
        "id": "cpd01628",
        "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Vitamin E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.80",
        "pkb": "1:3:-4.85;1:16:-5.87",
        "smiles": "Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_394",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-Arabinofuranose; beta-L-Arabinose; beta-L-arabinofuranose; beta-L-arabinose",
            "KEGG: C02479; C20569",
            "MetaCyc: CPD-12046",
            "iAO358: cll_394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.9,
        "deltagerr": 0.31,
        "formula": "C5H10O5",
        "id": "cpd01629",
        "inchikey": "HMFHBZSHGGEWLO-KLVWXMOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-L-Arabinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "muc",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-hexa-2,4-dienedioate; cis,cis-2,4-Hexadienedioic acid; cis,cis-Hexadienedioate; cis,cis-Muconate; cis,cis-hexadienedioate; cis,cis-muconate",
            "BiGG: ccmuac",
            "KEGG: C02480",
            "MetaCyc: CIS-CIS-MUCONATE",
            "iAbaylyiv4: CIS-CIS-MUCONATE",
            "iJN746: ccmuac"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -80.99,
        "deltagerr": 0.67,
        "formula": "C6H4O4",
        "id": "cpd01630",
        "inchikey": "TXXHDPDFNKHHGW-CCAGOZQPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "cis,cis-Muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.64;1:9:4.42",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Tocopherol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dimethyltocol; gamma-Tocopherol; gamma-tocopherol",
            "AraCyc: GAMA-TOCOPHEROL",
            "BiGG: gtocophe",
            "BrachyCyc: GAMA-TOCOPHEROL",
            "KEGG: C02483",
            "MetaCyc: GAMA-TOCOPHEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 435.13,
        "deltagerr": 2.8,
        "formula": "C28H48O2",
        "id": "cpd01631",
        "inchikey": "QUEDXNHFTDJVIY-DQCZWYHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "gamma-Tocopherol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.47",
        "pkb": "1:3:-4.85;1:15:-5.88",
        "smiles": "Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-trans-Pulegol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-trans-Pulegol",
            "KEGG: C02484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.68,
        "deltagerr": 1.58,
        "formula": "C10H18O",
        "id": "cpd01632",
        "inchikey": "JGVWYJDASSSGEK-SCZZXKLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(+)-trans-Pulegol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.76",
        "pkb": "1:6:-1.15",
        "smiles": "CC(C)=C1CC[C@@H](C)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-beta-Leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Amino-4-methylpentanoic acid; (3R)-3-Amino-4-methylvaleric acid; (3R)-beta-2-Amino-4-methylvaleric acid; (3R)-beta-2-amino-4-methylvaleric acid; (3R)-beta-Leucine; (3R)-beta-leucine; 3-amino-4-methylpentanoate; L-beta-Leucine; L-beta-leucine; beta-homovaline; beta-leucine",
            "KEGG: C02486",
            "MetaCyc: CPD-2041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.94,
        "deltagerr": 0.45,
        "formula": "C6H13NO2",
        "id": "cpd01634",
        "inchikey": "GLUJNGJDHCTUJY-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "L-beta-Leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.39",
        "pkb": "1:4:10.60",
        "smiles": "CC(C)[C@H]([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Ac)2-L-Lys-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: (Ac)2-L-Lys-D-Ala; (Ac)2-L-lysyl-D-alanine",
            "KEGG: C02487"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 38.61,
        "deltagerr": 1.28,
        "formula": "C13H22N3O5",
        "id": "cpd01635",
        "inchikey": "GREPICCJTJBJKO-KCJUWKMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(Ac)2-L-Lys-D-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.59;1:10:14.42;1:14:12.76;1:17:3.95",
        "pkb": "1:13:-1.26;1:15:-4.19;1:21:-1.92",
        "smiles": "CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-Ethylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Ethylmalate",
            "KEGG: C02488",
            "MetaCyc: CPD-620"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -200.99,
        "deltagerr": 0.44,
        "formula": "C6H8O5",
        "id": "cpd01636",
        "inchikey": "YVYGHRNLPUMVBU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "(R)-2-Ethylmalate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.92;1:7:3.50;1:10:5.45",
        "pkb": "1:5:-4.06",
        "smiles": "CCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyladenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyladenosine; 1-methyladenosine",
            "KEGG: C02494",
            "MetaCyc: 1-METHYLADENOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.75,
        "deltagerr": 3.95,
        "formula": "C11H15N5O4",
        "id": "cpd01637",
        "inchikey": "GFYLSDSUCHVORB-IOSLPCCCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "1-Methyladenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.45;1:18:13.89;1:20:14.78",
        "pkb": "1:6:-5.64;1:7:-4.64;1:9:-2.12;1:14:-3.85;1:16:5.72;1:18:-3.67;1:20:-2.98",
        "smiles": "Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxydaidzein",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4',7-trihydroxyisoflavone; 2'-Hydroxydaidzein; 2'-hydroxydaidzein; 3-(2,4-Dihydroxyphenyl)-7-hydroxychromen-4-one",
            "AraCyc: 2-HYDROXYDAIDZEIN",
            "BrachyCyc: 2-HYDROXYDAIDZEIN",
            "CornCyc: 2-HYDROXYDAIDZEIN",
            "KEGG: C02495",
            "MetaCyc: 2-HYDROXYDAIDZEIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 2.49,
        "formula": "C15H9O5",
        "id": "cpd01638",
        "inchikey": "ZCTNPCRBEWXCGP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "2'-Hydroxydaidzein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.93;1:19:6.47;1:20:8.53",
        "pkb": "1:8:-8.20;1:9:-5.34;1:17:-5.69;1:19:-7.99;1:20:-5.82",
        "smiles": "O=c1c(-c2ccc(O)cc2O)coc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dinitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2,4-dinitrobenzene; 2,4-DNP; 2,4-Dinitrophenol; 2,4-dinitrophenol; alpha-dinitrophenol",
            "EcoCyc: CPD-8179",
            "KEGG: C02496",
            "MetaCyc: CPD-8179"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3N2O5",
        "id": "cpd01639",
        "inchikey": "UFBJCMHMOXMLKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2,4-Dinitrophenol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.50",
        "pkb": "1:7:-7.91",
        "smiles": "O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Butyne-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Butynediol; 2-Butyne-1,4-diol; 2-butyne-1,4-diol",
            "KEGG: C02497",
            "MetaCyc: 2-BUTYNE-14-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.44,
        "deltagerr": 4.65,
        "formula": "C4H6O2",
        "id": "cpd01640",
        "inchikey": "DLDJFQGPPSQZKI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "2-Butyne-1,4-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.94;1:6:14.67",
        "pkb": "1:5:-3.13;1:6:-3.13",
        "smiles": "OCC#CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ethyl-1-hexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-1-hexanol; 2-Ethylhexan-1-ol; 2-Ethylhexyl alcohol; 2-ethylhexan-1-ol; 2-ethylhexanol; Octyl alcohol",
            "KEGG: C02498",
            "MetaCyc: 2-ETHYLHEXAN-1-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.26,
        "deltagerr": 0.59,
        "formula": "C8H18O",
        "id": "cpd01641",
        "inchikey": "YIWUKEYIRIRTPP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "2-Ethyl-1-hexanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.70",
        "pkb": "1:7:-1.62",
        "smiles": "CCCCC(CC)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,1-biphenyl)-2-ol; 1,1'-biphenyl-2-ol; 2-Biphenylol; 2-Hydroxybiphenyl; 2-Phenylphenol; 2-biphenylol; 2-hydroxybiphenyl; 2-hydroxydiphenyl; 2-phenylphenol; HBP; Orthophenyl phenol; biphenyl-2-ol; biphenylol; o-hydroxybiphenyl; o-hydroxydiphenyl; o-phenylphenol; o-xonal; orthohydroxydiphenyl; orthoxenol",
            "DF_Athaliana: CPDQT-7",
            "KEGG: C02499",
            "MetaCyc: CPD-946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.73,
        "deltagerr": 1.13,
        "formula": "C12H10O",
        "id": "cpd01642",
        "inchikey": "LLEMOWNGBBNAJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-Biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.69",
        "pkb": "1:10:-5.58",
        "smiles": "Oc1ccccc1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hmc",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-2-hydroxymuconate; (2Z,4E)-5-hydroxyhexa-2,4-dienedioate; (Z)-5-oxohex-2-enedioate; 2-Hydroxymuconate; 2-hydroxymuconate; gamma-oxalocrotonate",
            "AraGEM: S_2_45_Hydroxymuconate_c",
            "BiGG: 2hmc",
            "KEGG: C02501",
            "Maize_C4GEM: S_2_45_Hydroxymuconate_c",
            "MetaCyc: CPD-8720"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -161.52,
        "deltagerr": 1.07,
        "formula": "C6H4O5",
        "id": "cpd01644",
        "inchikey": "JBEBGTMCZIGUTK-HSFFGMMNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2-Hydroxymuconate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:11.75;1:7:3.03;1:10:4.00",
        "pkb": "1:5:-6.21",
        "smiles": "O=C([O-])/C=C\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pyridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxypyridine; 2-Pyridinol; 2-Pyridone; 2-hydroxypyridine",
            "ChlamyCyc: 2-HYDROXYPYRIDINE",
            "KEGG: C02502",
            "MetaCyc: 2-HYDROXYPYRIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.83,
        "deltagerr": 0.66,
        "formula": "C5H5NO",
        "id": "cpd01645",
        "inchikey": "UBQKCCHYAOITMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "2-Pyridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.70",
        "pkb": "1:3:2.43;1:4:-6.58",
        "smiles": "Oc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3c3hmp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Hydroxy-2-isopropylsuccinic acid; (2S)-2-Isopropylmalate; (2S)-2-isopropylmalate; 2-Hydroxy-2-isopropylbutanedioate; 2-Isopropylmalate; 2-Isopropylmalic acid; 3-Carboxy-3-hydroxy-4-methylpentanoate; 3-Carboxy-3-hydroxy-isocaproate; 3-Carboxy-3-hydroxyisocaproate; 3-Hydroxy-4-methyl-3-carboxypentanoate; 3-carboxy-3-hydroxy-4-methylpentanoate; 3-carboxy-3-hydroxy-isocaproate; 3-hydroxy-4-methyl-3-carboxypentanoate; alpha-Isopropylmalate; alpha-isopropylmalate",
            "AraCyc: 3-CARBOXY-3-HYDROXY-ISOCAPROATE",
            "BiGG: 3c3hmp",
            "BrachyCyc: 3-CARBOXY-3-HYDROXY-ISOCAPROATE",
            "KEGG: C02504",
            "MetaCyc: 3-CARBOXY-3-HYDROXY-ISOCAPROATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -98.76,
        "deltagerr": 0.47,
        "formula": "C7H10O5",
        "id": "cpd01646",
        "inchikey": "BITYXLXUCSKTJS-ZETCQYMHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "2-Isopropylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.63;1:10:5.57;1:11:13.73",
        "pkb": "1:11:-4.14",
        "smiles": "CC(C)[C@@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pad",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylacetamide; 2-acetanilide; 2-phenylacetamide; N-phenylacetamide; acetanilide; alpha-Phenylacetamide; phenylacetamide",
            "AlgaGEM: S_2_45_Phenylacetamide_c",
            "BiGG: pad",
            "KEGG: C02505",
            "MetaCyc: CPD-238",
            "PlantCyc: CPD-238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.42,
        "deltagerr": 0.74,
        "formula": "C8H9NO",
        "id": "cpd01647",
        "inchikey": "LSBDFXRDZJMBSC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "2-Phenylacetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.50",
        "pkb": "1:10:-2.67",
        "smiles": "NC(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',5'-Cyclic dGMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic dGMP",
            "KEGG: C02507"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -202.48,
        "deltagerr": 3.57,
        "formula": "C10H11N5O6P",
        "id": "cpd01648",
        "inchikey": "YAUQFBMBBHFWIR-KVQBGUIXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "3',5'-Cyclic dGMP",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.16;1:21:1.88",
        "pkb": "1:6:-2.62;1:8:-4.72;1:9:0.52;1:16:-5.62",
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)([O-])OC[C@H]3O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Ribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Nucleoside monophosphate; 3'-Phosphomononucleotides; 3'-Ribonucleotide",
            "KEGG: C02508; C03581; C03756"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd01649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "3'-Ribonucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.06;1:10:14.61;1:12:0.96;1:13:5.99",
        "pkb": "1:5:-4.15;1:8:-3.67;1:10:-2.98",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(ADP)-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(ADP)-glycerate; 3-ADP-glycerate",
            "KEGG: C02509",
            "MetaCyc: 3-ADPGLYCERATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -410.83,
        "deltagerr": 0.72,
        "formula": "C13H16N5O13P2",
        "id": "cpd01650",
        "inchikey": "APVQTUURIRQYIT-NRJACJQQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "3-(ADP)-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.55;1:22:1.84;1:26:2.06;1:31:13.56;1:32:3.71",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.95;1:31:-4.15",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCC(O)C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-3-Cyanoalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Cyano-L-alanine; 3-cyano-L-alanine; 3-cyanoalanine; L-3-Cyanoalanine; L-3-cyanoalanine; L-beta-Cyanoalanine; cyano-L-alanine",
            "AraCyc: CPD-603",
            "BrachyCyc: CPD-603",
            "CornCyc: CPD-603",
            "KEGG: C02512",
            "MetaCyc: CPD-603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.15,
        "deltagerr": 4.93,
        "formula": "C4H6N2O2",
        "id": "cpd01651",
        "inchikey": "BXRLWGXPSRYJDZ-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "L-3-Cyanoalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:0.23",
        "pkb": "1:4:7.23",
        "smiles": "N#CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydroecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydroecdysone; 3-dehydroecdysone",
            "KEGG: C02513",
            "MetaCyc: CPD-331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.03,
        "deltagerr": 9.46,
        "formula": "C27H42O6",
        "id": "cpd01652",
        "inchikey": "GDSSFVCRVUQMRG-OSCDMYCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "3-Dehydroecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.15;1:7:13.89;1:20:19.32;1:25:13.23;1:27:14.86;1:33:15.54",
        "pkb": "1:7:-3.33;1:18:-6.03;1:25:-3.50;1:27:-2.82;1:33:-2.63",
        "smiles": "C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fumarylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-4,6-dioxohept-2-enedioate; 3-Fumarylpyruvate; 3-fumarylpyruvate; fumarylpyruvate",
            "AlgaGEM: S_3_45_Fumarylpyruvate_c",
            "KEGG: C02514",
            "MetaCyc: CPD-277"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -159.24,
        "deltagerr": 0.66,
        "formula": "C7H4O6",
        "id": "cpd01653",
        "inchikey": "AZCFLHZUFANAOR-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "3-Fumarylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.52;1:9:2.42;1:12:3.17",
        "pkb": "1:5:-7.19",
        "smiles": "O=C([O-])/C=C/C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Iodo-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Iodo-L-tyrosine; 3-iodo-L-tyrosine; iodotyrosine; monoiodo-L-tyrosine; monoiodo-tyrosine",
            "BiGG: 3ityr__L",
            "KEGG: C02515",
            "MetaCyc: CPD-12288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.22,
        "deltagerr": 1.13,
        "formula": "C9H10INO3",
        "id": "cpd01654",
        "inchikey": "UQTZMGFTRHFAAM-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "3-Iodo-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.34;1:13:0.99",
        "pkb": "1:6:-6.46;1:12:9.50",
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Nitropropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitropropanoate; 3-Nitropropionic acid; 3-nitro-1-propionate; 3-nitropropanoate; 3-nitropropionate; beta-Nitropropanoate; beta-Nitropropanoic acid; beta-Nitropropionic acid",
            "EcoCyc: CPD-8147",
            "KEGG: C05669",
            "MetaCyc: CPD-8147"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4NO4",
        "id": "cpd01655",
        "inchikey": "WBLZUCOIBUDNBV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "3-Nitropropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:9.34;1:6:3.67",
        "pkb": "",
        "smiles": "O=C([O-])CC[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxohexobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxohexobarbital",
            "KEGG: C02517"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N2O4",
        "id": "cpd01656",
        "inchikey": "QRBUUDMCIOVDKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "3-Oxohexobarbital",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CN1C(=O)[N+](=O)C(=O)C(C)(C2=CCCCC2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Aminosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminosalicylate; 4-Aminosalicylic acid; p-aminosalicylate",
            "KEGG: C02518",
            "MetaCyc: CPD-8817"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd01657",
        "inchikey": "WUBBRNOQWQTFEX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-Aminosalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.22;1:8:3.68",
        "pkb": "1:6:-6.31;1:11:2.19",
        "smiles": "Nc1ccc(C(=O)[O-])c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Anisic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Anisic acid; 4-Methoxybenzoate; 4-Methoxybenzoic acid; 4-anisate; 4-anisic acid; 4-methoxybenzoate; 4-methoxybenzoic acid; p-anisate",
            "KEGG: C02519",
            "MetaCyc: CPD-1076"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.1,
        "deltagerr": 1.0,
        "formula": "C8H7O3",
        "id": "cpd01658",
        "inchikey": "ZEYHEAKUIGZSGI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "4-Anisic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.37",
        "pkb": "1:10:-4.85",
        "smiles": "COc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Ribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Ribonucleotide",
            "KEGG: C02520",
            "iRS1563: M_C02520_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd01659",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5'-Ribonucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.23;1:4:6.26;1:11:14.21;1:13:12.78",
        "pkb": "1:9:-4.15;1:11:-3.63;1:13:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isorhodeose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-D-glucose; 6-deoxy-D-glucose; 6-deoxyglucose; D-Chinovose; D-Epifucose; D-Glucomethylose; D-Quinovose; Isorhamnose; Isorhodeose",
            "EcoCyc: 6-DEOXY-D-GLUCOSE",
            "KEGG: C02522",
            "MetaCyc: 6-DEOXY-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -179.73,
        "deltagerr": 0.82,
        "formula": "C6H12O5",
        "id": "cpd01660",
        "inchikey": "PNNNRSAQSRJVSB-FSIIMWSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Isorhodeose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phenylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2, 3-dihydroxybiphenyl; 2,3-Dihydroxybiphenyl; 2,3-biphenyldiol; 2,3-dihydroxybiphenyl; 3-Phenylcatechol; 3-phenylpyrocatechol; Biphenyl-2,3-diol; biphenyl-2, 3-diol; biphenyl-2,3-diol",
            "CornCyc: BIPHENYL-23-DIOL",
            "KEGG: C02526",
            "MetaCyc: BIPHENYL-23-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.49,
        "deltagerr": 1.3,
        "formula": "C12H10O2",
        "id": "cpd01661",
        "inchikey": "YKOQAAJBYBTSBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "3-Phenylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.15;1:14:12.55",
        "pkb": "1:13:-6.39;1:14:-6.30",
        "smiles": "Oc1cccc(-c2ccccc2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butpi",
        "abstract_compound": null,
        "aliases": [
            "Name: Butanoyl phosphate; Butanoylphosphate; butanoyl phosphate; butyryl phosphate; butyryl-P; phosphobutyrate",
            "BiGG: butpi",
            "KEGG: C02527",
            "MetaCyc: BUTYRYL-P",
            "RiceCyc: BUTYRYL-P",
            "SorghumCyc: BUTYRYL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -217.7,
        "deltagerr": 0.37,
        "formula": "C4H7O5P",
        "id": "cpd01662",
        "inchikey": "JSHMCUNOMIZJDJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Butanoylphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.23;1:4:6.27",
        "pkb": "1:8:-7.42",
        "smiles": "CCCC(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chenodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha, 7alpha-dihydroxy-5beta-cholanic acid; 3alpha,7alpha-Dihydroxy-5beta-cholanic acid; Chenodeoxycholate; Chenodeoxycholic acid; Chenodiol; chenic acid; chenodeoxycholate; chenodexycholic acid; chenodiol",
            "EcoCyc: CHENODEOXYCHOLATE",
            "KEGG: C02528",
            "MetaCyc: CHENODEOXYCHOLATE; CPD-15189"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd01663",
        "inchikey": "RUDATBOHQWOJDD-BSWAIDMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Chenodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:27:4.60",
        "pkb": "1:14:-0.54;1:26:-1.43",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesterol ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholesterol ester",
            "AlgaGEM: S_Cholesterol_32_ester_c",
            "BiGG: xolest_hs",
            "KEGG: C02530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H45O2R",
        "id": "cpd01664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Cholesterol ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:31:-5.26",
        "smiles": "*C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pser-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-O-Phosphoserine; O-Phospho-D-serine; O-phospho-D-serine",
            "BiGG: pser__D",
            "EcoCyc: CPD-3722",
            "KEGG: C02532",
            "MetaCyc: CPD-3722",
            "iIT341: pser_D"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -268.13,
        "deltagerr": 0.39,
        "formula": "C3H6NO6P",
        "id": "cpd01665",
        "inchikey": "BZQFBWGGLXLEPQ-UWTATZPHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "D-O-Phosphoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.20;1:4:6.50;1:10:2.07",
        "pkb": "1:9:9.39",
        "smiles": "[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrovomifoliol",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-6-Hydroxy-3-oxo-alpha-ionone; Dehydrovomifoliol",
            "KEGG: C02533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.1,
        "deltagerr": 1.93,
        "formula": "C13H18O3",
        "id": "cpd01666",
        "inchikey": "JJRYPZMXNLLZFH-URWSZGRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Dehydrovomifoliol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.37;1:15:19.81",
        "pkb": "1:5:-3.51;1:14:-5.58;1:16:-6.31",
        "smiles": "CC(=O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl selenide",
        "abstract_compound": null,
        "aliases": [
            "Name: DMSe; Dimethyl selenide; dimethyl selenide; dimethylselenide; dimethylselenium; methyl selenide",
            "AraCyc: CPD-12005",
            "CornCyc: CPD-12005",
            "KEGG: C02535",
            "MetaCyc: CPD-12005",
            "PlantCyc: CPD-12005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6Se",
        "id": "cpd01667",
        "inchikey": "RVIXKDRPFPUUOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "Dimethyl selenide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[Se]C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Estradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Estradiol; Estradiol-17alpha; estradiol-17alpha",
            "KEGG: C02537",
            "MetaCyc: CPD-351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.54,
        "deltagerr": 4.33,
        "formula": "C18H24O2",
        "id": "cpd01668",
        "inchikey": "VOXZDWNPVJITMN-SFFUCWETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "17alpha-Estradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38;1:20:10.33",
        "pkb": "1:14:-0.88;1:20:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estrone 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estrone 3-sulfate; estrone 3-sulfate; estrone-3-sulfate; estrone-sulfate; evex; oestrone sulphate",
            "BiGG: estrones",
            "KEGG: C02538",
            "MetaCyc: ESTRONE-SULFATE",
            "PoplarCyc: ESTRONE-SULFATE",
            "SoyCyc: ESTRONE-SULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -131.48,
        "deltagerr": 4.38,
        "formula": "C18H21O5S",
        "id": "cpd01669",
        "inchikey": "JKKFKPJIXZFSSB-CBZIJGRNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Estrone 3-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:-1.75",
        "pkb": "1:18:-7.48",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenprofen calcium",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenoprofen calcium; Fenprofen calcium",
            "KEGG: C02539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.65,
        "deltagerr": 1.44,
        "formula": "C30H26CaO6",
        "id": "cpd01670",
        "inchikey": "VHUXSAWXWSTUOD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Fenprofen calcium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.96;2:17:3.96;3:1:3.09",
        "pkb": "1:3:-3.69;2:3:-3.69",
        "smiles": "CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycerone sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroxyacetone sulfate; Glycerone sulfate",
            "KEGG: C02543"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -222.66,
        "deltagerr": 0.75,
        "formula": "C3H5O6S",
        "id": "cpd01671",
        "inchikey": "ZHFQGMZFDJMJMH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Glycerone sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-2.22;1:6:16.37;1:9:13.80",
        "pkb": "1:9:-3.32;1:10:-8.46",
        "smiles": "O=C(CO)COS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-Aminoethyl)indole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Aminoethyl)indole",
            "KEGG: C02548"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 173.51,
        "deltagerr": 1.05,
        "formula": "C10H13N2",
        "id": "cpd01672",
        "inchikey": "WRAUXDQDRDJTKM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "2-(2-Aminoethyl)indole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.35",
        "pkb": "1:12:9.88",
        "smiles": "[NH3+]CCc1cc2ccccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kievitone hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Kievitone hydrate; kievitone hydrate",
            "KEGG: C02549",
            "MetaCyc: CPD-34"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.83,
        "deltagerr": 3.25,
        "formula": "C20H22O7",
        "id": "cpd01673",
        "inchikey": "QISUKJAAXYVLMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Kievitone hydrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.48;1:10:9.85;1:15:8.11;1:24:15.35;1:26:10.65;1:27:9.06",
        "pkb": "1:6:-4.91;1:8:-8.02;1:10:-5.01;1:15:-6.38;1:24:-2.63;1:26:-5.67;1:27:-5.73",
        "smiles": "CC(C)(O)CCc1c(O)cc(O)c2c1OCC(c1ccc(O)cc1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luciferyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Luciferyl sulfate; luciferyl sulfate",
            "KEGG: C02555",
            "MetaCyc: LUCIFERYL-SULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.64,
        "deltagerr": 3.47,
        "formula": "C26H20N3O5S",
        "id": "cpd01674",
        "inchikey": "FWTNBXHOBWPZGV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "Luciferyl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.50;1:33:-2.35",
        "pkb": "1:8:-5.52;1:9:-4.69;1:14:1.92",
        "smiles": "O=S(=O)([O-])Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylmalonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylmalonyl-CoA; Methylmalonyl coenzyme A; Methylmalonyl-CoA",
            "KEGG: C02557"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -506.39,
        "deltagerr": 2.07,
        "formula": "C25H35N7O19P3S",
        "id": "cpd01675",
        "inchikey": "MZFOKIKEPGUZEN-FBMOWMAESA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 863.0,
        "name": "Methylmalonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:34:0.92;1:35:5.94;1:49:0.83;1:53:3.90",
        "pkb": "1:41:-1.06;1:43:4.92;1:45:-7.46",
        "smiles": "CC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylarylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetanilide; N-Acetylarylamine; N-Phenylacetamide; N-acetylarylamine; acetamidobenzene; acetanilid; acetic acid anilide",
            "KEGG: C07565",
            "MetaCyc: N-ACETYLARYLAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.87,
        "deltagerr": 0.72,
        "formula": "C8H9NO",
        "id": "cpd01676",
        "inchikey": "FZERHIULMFGESH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "N-Acetylarylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.38",
        "pkb": "1:10:-4.39",
        "smiles": "CC(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acetyl-1H-imidazole; N-Acetylimidazole; N-acetylimidazole",
            "KEGG: C02560",
            "MetaCyc: CPD-434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.07,
        "deltagerr": 1.08,
        "formula": "C5H6N2O",
        "id": "cpd01677",
        "inchikey": "VIHYIVKEECZGOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "N-Acetylimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.56",
        "pkb": "1:6:-5.94;1:8:2.69",
        "smiles": "CC(=O)n1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Feruloylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Feruloylglycine; N-[3-(4-Hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]glycine; N-feruloylglycine",
            "KEGG: C02564",
            "MetaCyc: N-FERULOYLGLYCINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -40.04,
        "deltagerr": 1.2,
        "formula": "C12H12NO5",
        "id": "cpd01678",
        "inchikey": "CLGNQAIRBLDHIN-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "N-Feruloylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.89;1:13:15.55;1:16:3.31",
        "pkb": "1:7:-4.90;1:9:-5.09;1:17:-0.71",
        "smiles": "COc1cc(/C=C/C(=O)NCC(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylhydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylhydantoin; N-Methylimidazolidine-2,4-dione; N-methylhydantoin; N-methylimidazolidine-2,4-dione",
            "KEGG: C02565",
            "MetaCyc: N-METHYLHYDANTOIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.94,
        "deltagerr": 1.49,
        "formula": "C4H6N2O2",
        "id": "cpd01679",
        "inchikey": "RHYBFKMFHLPQPH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "N-Methylhydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:8.94;1:5:15.11",
        "pkb": "1:4:-8.48",
        "smiles": "CN1CC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1sprm",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-Acetylspermine; N1-acetylspermine",
            "AraCyc: N1-ACETYLSPERMINE",
            "BiGG: N1sprm",
            "BrachyCyc: N1-ACETYLSPERMINE",
            "KEGG: C02567",
            "MetaCyc: N1-ACETYLSPERMINE"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 272.66,
        "deltagerr": 2.52,
        "formula": "C12H31N4O",
        "id": "cpd01680",
        "inchikey": "GUNURVWAJRRUAV-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "N1-Acetylspermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.30",
        "pkb": "1:7:10.79;1:12:10.18;1:15:-1.47;1:17:8.15",
        "smiles": "CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neryl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-neryl diphosphate; NPP; Neryl diphosphate; Neryl pyrophosphate; neryl diphosphate; neryl pyrophosphate; omega,Z-neryl diphosphate",
            "KEGG: C02569",
            "MetaCyc: CPD-461",
            "PlantCyc: CPD-461"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -238.11,
        "deltagerr": 1.22,
        "formula": "C10H18O7P2",
        "id": "cpd01681",
        "inchikey": "GVVPGTZRZFNKDS-YFHOEESVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Neryl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.20;1:10:1.77;1:11:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acrn",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-acetylcarnitine; (-)O-acetylcarnitine; (R)-Acetylcarnitine; 1-propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt; Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt,; Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt, acetate; L-O-acetylcarnitine; O-Acetyl-L-carnitine; O-Acetylcarnitine; O-acetyl-L-carnitine; O-acetylcarnitine; R-acetylcarnitine; acetyl-L-carnitine; acetylcarnitine; levocarnitine acetyl",
            "BiGG: acrn",
            "KEGG: C02571",
            "MetaCyc: O-ACETYLCARNITINE",
            "iIN800: acrn",
            "iMM904: acrn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.28,
        "deltagerr": 2.04,
        "formula": "C9H17NO4",
        "id": "cpd01682",
        "inchikey": "RDHQFKQIGNGIED-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "O-Acetylcarnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:4.09",
        "pkb": "1:14:-7.02",
        "smiles": "CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Feruloylquinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-Feruloylquinic acid; 5-O-Feruloylquinic acid; O-Feruloylquinate; O-feruloylquinate",
            "AraCyc: CPD-416",
            "BrachyCyc: CPD-416",
            "CornCyc: CPD-416",
            "KEGG: C02572",
            "MetaCyc: CPD-416"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -268.33,
        "deltagerr": 1.73,
        "formula": "C17H19O9",
        "id": "cpd01683",
        "inchikey": "VTMFDSJJVNQXLT-AARZOWLDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "O-Feruloylquinate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.87;1:20:15.05;1:21:13.04;1:23:13.82;1:25:3.33",
        "pkb": "1:7:-4.89;1:8:-5.09;1:13:-6.83;1:20:-3.23;1:21:-3.59;1:23:-4.02",
        "smiles": "COc1cc(/C=C/C(=O)O[C@H]2C(O)C[C@](O)(C(=O)[O-])C[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phosphoviomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phosphoviomycin; O-phosphoviomycin; Phosphoviomycin",
            "KEGG: C02574",
            "MetaCyc: VIOMYCIN-P"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H46N13O13P",
        "id": "cpd01684",
        "inchikey": "NDMCBDIUXRXGDM-QPEQYQDCSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "O-Phosphoviomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.87;1:28:11.36;1:31:10.44;1:51:6.39;1:52:1.36",
        "pkb": "1:14:8.90;1:45:9.43;1:49:9.99",
        "smiles": "NC(=O)N/C=C1\\NC(=O)C(CO)NC(=O)C(COP(=O)([O-])O)NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])CNC(=O)C(C2CC(O)NC(=[NH2+])N2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PCP",
        "abstract_compound": null,
        "aliases": [
            "Name: PCP; Pentachlorophenol; pentachlorophenol",
            "EcoCyc: PENTACHLOROPHENOL",
            "KEGG: C02575",
            "MetaCyc: PENTACHLOROPHENOL",
            "PlantCyc: PENTACHLOROPHENOL",
            "SoyCyc: PENTACHLOROPHENOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.98,
        "deltagerr": 2.48,
        "formula": "C6Cl5O",
        "id": "cpd01685",
        "inchikey": "IZUPBVBPLAPZRR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "PCP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.98",
        "pkb": "1:4:-8.45",
        "smiles": "[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perillaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1084; Perillaldehyde; Perillyl aldehyde; perillyl aldehyde",
            "AlgaGEM: S_Perillyl_32_aldehyde_c",
            "BiGG: pylald",
            "KEGG: C02576",
            "MetaCyc: CPD-1084",
            "PlantCyc: CPD-1084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.94,
        "deltagerr": 1.57,
        "formula": "C10H14O",
        "id": "cpd01686",
        "inchikey": "RUMOYJJNUMEFDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Perillaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.33",
        "smiles": "C=C(C)C1CC=C(C=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenoxyacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenoxyacetyl-CoA",
            "KEGG: C02577"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -412.77,
        "deltagerr": 2.15,
        "formula": "C29H38N7O18P3S",
        "id": "cpd01687",
        "inchikey": "SBPBPUFWNOBPMN-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 898.0,
        "name": "Phenoxyacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylgalactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenylgalactoside",
            "KEGG: C02578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.7,
        "deltagerr": 1.1,
        "formula": "C12H16O6",
        "id": "cpd01688",
        "inchikey": "NEZJDVYDSZTRFS-YBXAARCKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Phenylgalactoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.20;1:10:14.42;1:14:13.20;1:15:15.03",
        "pkb": "1:3:-4.30;1:4:-5.36;1:6:-3.95;1:10:-3.68;1:14:-3.65;1:15:-2.98",
        "smiles": "OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propionylagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Propanoylagmatine; Propionylagmatine",
            "KEGG: C02581"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 168.43,
        "deltagerr": 1.41,
        "formula": "C8H19N4O",
        "id": "cpd01689",
        "inchikey": "WVTOFVPEEGNUHR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Propionylagmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.19",
        "pkb": "1:9:-0.71;1:12:12.25;1:13:-1.47",
        "smiles": "CCC(=O)NCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrimidodiazepine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one; 2-amino-4-oxo-6-acetyl-7,8-dihydro-3H,9H-pyrimido[4,5-b]-[1,4]diazepine; 2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one; 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one; PDA; Pyrimidodiazepine; a pyrimidodiazepine",
            "KEGG: C02587",
            "MetaCyc: A-PYRIMIDODIAZEPINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.62,
        "deltagerr": 2.44,
        "formula": "C9H11N5O2",
        "id": "cpd01690",
        "inchikey": "BOSVDFPJRMNOAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Pyrimidodiazepine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.47;1:10:7.62;1:13:17.51;1:15:18.53",
        "pkb": "1:7:-1.93;1:8:-4.82;1:13:-0.83",
        "smiles": "CC(=O)C1=NC2C(=O)N=C(N)N=C2NCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinol palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinol palmitate; Retinyl palmitate; Vitamin A palmitate; all-trans-Retinyl palmitate; all-trans-retinyl palmitate; aquasol A; chocola A; retinol, hexadecanoate; retinol-palmitate; vitamin A palmitate",
            "AraCyc: CHOCOLA_A",
            "CornCyc: CHOCOLA_A",
            "JP_Creinhardtii_MSB: M_retpalm_s",
            "KEGG: C02588",
            "MetaCyc: CHOCOLA_A"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 629.67,
        "deltagerr": 2.85,
        "formula": "C36H60O2",
        "id": "cpd01691",
        "inchikey": "VYGQUTWHTHXGQB-FFHKNEKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "Retinol palmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steroid O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenolic steroid O-sulfate; Steroid O-sulfate; phenolic steroid O-sulfate; steroid O sulfate",
            "AraCyc: STEROID-O-SULFATE",
            "BrachyCyc: STEROID-O-SULFATE",
            "CornCyc: STEROID-O-SULFATE",
            "KEGG: C02590",
            "MetaCyc: STEROID-O-SULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.2,
        "deltagerr": 4.46,
        "formula": "C18H23O4S",
        "id": "cpd01692",
        "inchikey": "KFFRVXQLZSOXIX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Steroid O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:-1.75",
        "pkb": "",
        "smiles": "CC12CCCC1C1CCc3cc(OS(=O)(=O)[O-])ccc3C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "suc6p",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-phosphonato-beta-D-fructofuranosyl alpha-D-glucopyranoside; Sucrose 6'-phosphate; Sucrose 6-phosphate; Sucrose 6F-phosphate; sucrose 6F-phosphate; sucrose-6-P; sucrose-6-phosphate; sucrose-6F-P",
            "AraCyc: SUCROSE-6P",
            "BiGG: suc6p",
            "BrachyCyc: SUCROSE-6P",
            "KEGG: C02591; G10508",
            "MetaCyc: SUCROSE-6P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -371.82,
        "deltagerr": 0.63,
        "formula": "C12H21O14P",
        "id": "cpd01693",
        "inchikey": "PJTTXANTBQDXME-UGDNZRGBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "6-Phosphosucrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.84;1:10:13.56;1:14:14.06;1:17:12.40;1:21:14.82;1:23:13.06;1:25:1.22;1:26:6.25",
        "pkb": "1:9:-4.04;1:10:-3.46;1:14:-3.69;1:17:-3.95;1:21:-3.68;1:23:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taurolithocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Taurolithocholate; Taurolithocholic acid; taurolithocholate",
            "KEGG: C02592",
            "MetaCyc: TAUROLITHOCHOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -155.92,
        "deltagerr": 7.27,
        "formula": "C26H44NO5S",
        "id": "cpd01694",
        "inchikey": "QBYUNVOYXHFVKC-GBURMNQMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Taurolithocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30;1:27:15.60;1:33:-0.63",
        "pkb": "1:25:-1.63;1:26:-1.11",
        "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tdcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristoyl-CoA; Tetradecanoyl-CoA; Tetradecanoyl-CoA (n-C14:0CoA); myristoyl-CoA; n-C14:0CoA; tetradecanoyl-CoA",
            "AraCyc: TETRADECANOYL-COA",
            "BiGG: tdcoa",
            "BrachyCyc: TETRADECANOYL-COA",
            "KEGG: C02593",
            "MetaCyc: TETRADECANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -188.34,
        "deltagerr": 2.35,
        "formula": "C35H58N7O17P3S",
        "id": "cpd01695",
        "inchikey": "DUAFKXOFBZQTQE-QSGBVPJFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 974.0,
        "name": "Myristoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thien-2-ylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Thienylacetic acid; 2-Thiopheneacetic acid; Thien-2-ylacetate",
            "KEGG: C02595"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -45.63,
        "deltagerr": 1.24,
        "formula": "C6H5O2S",
        "id": "cpd01696",
        "inchikey": "SMJRBWINMFUUDS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Thien-2-ylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.55",
        "pkb": "",
        "smiles": "O=C([O-])Cc1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolylacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylbezeneacetonitrile; Tolylacetonitrile; o-Methylbenzyl cyanide; o-Tolylacetonitrile",
            "KEGG: C02596"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.09,
        "deltagerr": 5.0,
        "formula": "C9H9N",
        "id": "cpd01697",
        "inchikey": "WMGVPDQNPUQRND-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Tolylacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.80",
        "pkb": "",
        "smiles": "Cc1ccccc1CC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Arabinose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Arabinose; alpha-L-arabinofuranose; alpha-L-arabinose",
            "AraCyc: CPD-12045",
            "CornCyc: CPD-12045",
            "KEGG: C02604",
            "MetaCyc: CPD-12045",
            "PoplarCyc: CPD-12045"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.9,
        "deltagerr": 0.31,
        "formula": "C5H10O5",
        "id": "cpd01698",
        "inchikey": "HMFHBZSHGGEWLO-QMKXCQHVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-L-Arabinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,E)-Piperoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E)-Piperoyl-CoA; (E,E)-piperoyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-2-[[[[3-[2-[2-(5-benzo[1,3]dioxol- 5-ylpenta-2,4-dienoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-3- hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphinoyl]oxy-hydroxy- phosphinoyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] oxyphosphonic acid",
            "KEGG: C02611",
            "MetaCyc: EE-PIPEROYL-COA",
            "PlantCyc: EE-PIPEROYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -776.91,
        "deltagerr": 4.74,
        "formula": "C33H40N7O19P3S",
        "id": "cpd01699",
        "inchikey": "GEVZCNXLEOONCV-UDNGRNIISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 964.0,
        "name": "(E,E)-Piperoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/c1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Citramalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-Hydroxy-2-methylbutanedioate; (3R)-Citramalate; (3R)-Citramalic acid; (3R)-alpha-Hydroxypyrotartaric acid; (3R)-alpha-hydroxypyrotartaric acid; (3R)-citramalate; (3R)-citramalic acid; (R)-(-)-citramalic acid; (R)-2-Methylmalate; (R)-2-Methylmalic acid; (R)-2-methylmalate; (R)-2-methylmalic acid; (R)-Citramalate; (R)-Citramalic acid; (R)-alpha-Hydroxypyrotartaric acid; (R)-citramalate; D-Citramalate; D-Citramalic acid; D-alpha-Hydroxypyrotartaric acid; D-alpha-hydroxypyrotartaric acid; D-citramalate; D-citramalic acid",
            "AlgaGEM: S__40_R_41__45_2_45_Methylmalate_c",
            "EcoCyc: CPD-31",
            "KEGG: C02612",
            "MetaCyc: CPD-31",
            "TS_Athaliana: met207_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -144.6,
        "deltagerr": 0.59,
        "formula": "C5H6O5",
        "id": "cpd01700",
        "inchikey": "XFTRTWQBIOMVPK-RXMQYKEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "D-Citramalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.30;1:6:3.35;1:10:14.14",
        "pkb": "1:10:-3.97",
        "smiles": "C[C@@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Citramalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Hydroxy-2-methylbutanedioate; (3S)-Citramalate; (3S)-Citramalic acid; (3S)-alpha-Hydroxypyrotartaric acid; (3S)-alpha-hydroxypyrotartaric acid; (3S)-citramalate; (3S)-citramalic acid; (S)-2-Hydroxy-2-methylsuccinic acid; (S)-2-Methylmalate; (S)-2-Methylmalic acid; (S)-2-methylmalate; (S)-2-methylmalic acid; (S)-Citramalate; (S)-Citramalic acid; (S)-alpha-Hydroxypyrotartaric acid; (S)-citramalate; L-(+)-citramalate; L-Citramalate; L-Citramalic acid; L-alpha-Hydroxypyrotartaric acid; L-alpha-hydroxypyrotartaric acid; L-citramalate; L-citramalic acid; S-Citramalate; S-Citramalic acid; S-alpha-Hydroxypyrotartaric acid; S-alpha-hydroxypyrotartaric acid; S-citramalic acid; alpha-methylmalate",
            "ChlamyCyc: S-CITRAMALATE",
            "EcoCyc: S-CITRAMALATE",
            "KEGG: C02614",
            "MetaCyc: S-CITRAMALATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -142.06,
        "deltagerr": 0.41,
        "formula": "C5H6O5",
        "id": "cpd01701",
        "inchikey": "XFTRTWQBIOMVPK-YFKPBYRVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "S-Citramalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.30;1:6:3.35;1:10:14.14",
        "pkb": "1:10:-3.97",
        "smiles": "C[C@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Mandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Benzaldehyde cyanohydrin; (S)-Mandelonitrile; (S)-mandelonitrile",
            "KEGG: C02615",
            "MetaCyc: CPD-12701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.68,
        "deltagerr": 4.99,
        "formula": "C8H7NO",
        "id": "cpd01702",
        "inchikey": "NNICRUQPODTGRU-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "(S)-Mandelonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.08;1:6:11.80",
        "pkb": "1:6:-4.20",
        "smiles": "N#C[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Naphthalenedione; 1,4-Naphthoquinone; 1,4-naphthalenedione; 1,4-naphthoquinone",
            "EcoCyc: CPD0-954",
            "KEGG: C02617",
            "MetaCyc: CPD0-954",
            "PlantCyc: CPD0-954",
            "TS_Athaliana: met692_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.49,
        "deltagerr": 2.42,
        "formula": "C10H6O2",
        "id": "cpd01703",
        "inchikey": "FRASJONUBLZVQX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "1,4-Naphthoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.11;1:11:-9.04",
        "smiles": "O=C1C=CC(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Hydroxylupinine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-13alpha-Hydroxylupanine; 13-Hydroxylupanine; 13-Hydroxylupinine; 13-hydroxylupanine",
            "KEGG: C02621",
            "MetaCyc: 13-HYDROXYLUPININE",
            "PlantCyc: 13-HYDROXYLUPININE",
            "SoyCyc: 13-HYDROXYLUPININE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O2",
        "id": "cpd01704",
        "inchikey": "JVYKIBAJVKEZSQ-VJTDZRGJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "13-Hydroxylupinine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.17",
        "pkb": "1:5:9.23;1:17:-0.57;1:19:-2.72",
        "smiles": "O=C1CCC[C@@H]2[C@H]3C[C@H](CN12)[C@@H]1C[C@@H](O)CC[NH+]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dimethylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2,3-Dimethylmalate; (2R,3S)-2,3-dimethylmalate; (2R,3S)-dimethylmalate; 2,3-Dimethylmalate; 2,3-dimethylmalate",
            "AraCyc: CPD-61",
            "CornCyc: CPD-61",
            "KEGG: C03652",
            "MetaCyc: CPD-61"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -202.8,
        "deltagerr": 0.47,
        "formula": "C6H8O5",
        "id": "cpd01705",
        "inchikey": "WTIIULQJLZEHGZ-CVYQJGLWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "2,3-Dimethylmalate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:5.40;1:6:3.50;1:9:13.92",
        "pkb": "1:9:-4.05",
        "smiles": "C[C@H](C(=O)[O-])[C@](C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dichlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichlorophenol; 2,4-dichlorophenol",
            "AraCyc: 24-DICHLOROPHENOL",
            "KEGG: C02625",
            "MetaCyc: 24-DICHLOROPHENOL",
            "PoplarCyc: 24-DICHLOROPHENOL",
            "SoyCyc: 24-DICHLOROPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.38,
        "deltagerr": 0.58,
        "formula": "C6H4Cl2O",
        "id": "cpd01706",
        "inchikey": "HFZWRUODUSTPEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "2,4-Dichlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.44",
        "pkb": "1:6:-7.03",
        "smiles": "Oc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxystreptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxystreptamine; 2-deoxystreptamine",
            "KEGG: C02627",
            "MetaCyc: CPD-10151"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 29.08,
        "deltagerr": 1.82,
        "formula": "C6H16N2O3",
        "id": "cpd01707",
        "inchikey": "DTFAJAKTSMLKAT-JDCCYXBGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2-Deoxystreptamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.00;1:9:15.07;1:10:12.89",
        "pkb": "1:7:-3.44;1:8:7.41;1:9:-3.44;1:10:-3.61;1:11:9.15",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxystreptidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxystreptidine; N,N'-Bis(aminoiminomethyl)-2-deoxy-streptamine",
            "KEGG: C02628"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 112.11,
        "deltagerr": 3.31,
        "formula": "C8H20N6O3",
        "id": "cpd01708",
        "inchikey": "PYSUDYHJSLFULD-JDCCYXBGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "2-Deoxystreptidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.49;1:11:13.04",
        "pkb": "1:4:-3.69;1:7:-3.45;1:10:-2.47;1:11:-3.61;1:12:11.51;1:17:12.08",
        "smiles": "NC(=[NH2+])N[C@H]1C[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyglutarate; alpha-Hydroxyglutarate",
            "AlgaGEM: S_2_45_Hydroxyglutarate_c",
            "KEGG: C02630",
            "iRS1563: M_C02630_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.58,
        "deltagerr": 0.33,
        "formula": "C5H6O5",
        "id": "cpd01709",
        "inchikey": "HWXBTNAVRSUOJR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "2-Hydroxyglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.29;1:7:3.28;1:9:4.16",
        "pkb": "1:4:-3.81",
        "smiles": "O=C([O-])CCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ippm",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Isopropylmaleate; 2-isopropylmaleate; 2-isopropylmaleic acid; beta-Isopropylmaleate; beta-isopropylmaleate",
            "AraCyc: CPD-9451",
            "BiGG: 2ippm",
            "BrachyCyc: CPD-9451",
            "KEGG: C02631",
            "MetaCyc: CPD-9451"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -60.85,
        "deltagerr": 0.59,
        "formula": "C7H8O4",
        "id": "cpd01710",
        "inchikey": "NJMGRJLQRLFQQX-HYXAFXHYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2-Isopropylmaleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.59;1:10:5.87",
        "pkb": "",
        "smiles": "CC(C)/C(=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylpropanoate; 2-Methylpropanoic acid; 2-methylpropanoate; 2-methylpropanoic acid; 2-methylpropionic acid; Dimethylacetic acid; Isobutanoate; Isobutyrate; Isobutyric acid; dimethylacetic acid; isobutanoate; isobutyrate; isobutyric acid",
            "BiGG: ibt",
            "KEGG: C02632",
            "MetaCyc: ISOBUTYRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -13.22,
        "deltagerr": 0.32,
        "formula": "C4H7O2",
        "id": "cpd01711",
        "inchikey": "KQNPFQTWMSNSAP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Isobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.87",
        "pkb": "",
        "smiles": "CC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-Hydroxyecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-Hydroxyecdysone; 20-hydroxyecdysone; Crustecdysone; Ecdysterone",
            "KEGG: C02633",
            "MetaCyc: CPD-276",
            "iRS1563: M_C02633_c",
            "iRS1597: C02633_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.05,
        "deltagerr": 9.49,
        "formula": "C27H44O7",
        "id": "cpd01712",
        "inchikey": "NKDFYOWSKOHCCO-KHQAIKDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "20-Hydroxyecdysone",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.74;1:6:18.25;1:22:14.17;1:26:13.26;1:28:15.27;1:30:14.81;1:34:15.75",
        "pkb": "1:5:-3.33;1:19:-6.03;1:22:-3.31;1:26:-3.24;1:28:-3.15;1:30:-3.16;1:34:-2.63",
        "smiles": "CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chloro-D-alanine; 3-chloro-L-alanine; beta-chloro-L-alanine",
            "AraCyc: CHLORALAN-CPD",
            "CornCyc: CHLORALAN-CPD",
            "EcoCyc: CHLORALAN-CPD",
            "KEGG: C02634",
            "MetaCyc: CHLORALAN-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.15,
        "deltagerr": 0.51,
        "formula": "C3H6ClNO2",
        "id": "cpd01713",
        "inchikey": "ASBJGPTTYPEMLP-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "3-Chloro-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.70",
        "pkb": "1:7:8.52",
        "smiles": "[NH3+][C@@H](CCl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chloro-L-alanine; 3-chloro-D-alanine; beta-chloro-D-alanine",
            "EcoCyc: 3-CHLORO-D-ALANINE",
            "KEGG: C02635",
            "MetaCyc: 3-CHLORO-D-ALANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.15,
        "deltagerr": 0.51,
        "formula": "C3H6ClNO2",
        "id": "cpd01714",
        "inchikey": "ASBJGPTTYPEMLP-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "3-Chloro-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.70",
        "pkb": "1:7:8.52",
        "smiles": "[NH3+][C@H](CCl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydrocarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium; 3-Dehydrocarnitine; 3-de-H-carnitine; 3-dehydrocarnitine",
            "KEGG: C02636",
            "MetaCyc: 3-DE-H-CARNITINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.81,
        "deltagerr": 1.98,
        "formula": "C7H13NO3",
        "id": "cpd01715",
        "inchikey": "YNOWULSFLVIUDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "3-Dehydrocarnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.12;1:10:3.94",
        "pkb": "1:11:-8.73",
        "smiles": "C[N+](C)(C)CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3dhsk",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydroshikimate; 3-dehydro-shikimate; 3-dehydroshikimate; 3-dehydroshikimic acid; 5-dehydroshikimate; 5-dehydroshikimic acid",
            "AraCyc: 3-DEHYDRO-SHIKIMATE",
            "BiGG: 3dhsk",
            "BrachyCyc: 3-DEHYDRO-SHIKIMATE",
            "KEGG: C02637",
            "MetaCyc: 3-DEHYDRO-SHIKIMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.43,
        "deltagerr": 1.47,
        "formula": "C7H7O5",
        "id": "cpd01716",
        "inchikey": "SLWWJZMPHJJOPH-PHDIDXHHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "3-Dehydroshikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.46;1:7:3.02;1:10:14.80;1:12:12.42",
        "pkb": "1:10:-3.27;1:11:-8.00;1:12:-3.93",
        "smiles": "O=C([O-])C1=CC(=O)[C@@H](O)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluoro-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Fluoroalanine; 3-Fluoro-D-alanine; beta-fluoro-L-alanine",
            "EcoCyc: CPD0-1335",
            "KEGG: C02638",
            "MetaCyc: CPD0-1335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6FNO2",
        "id": "cpd01717",
        "inchikey": "UYTSRQMXRROFPU-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "3-Fluoro-D-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:1.95",
        "pkb": "1:7:8.28",
        "smiles": "[NH3+][C@@H](CF)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxytropolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxytropolone",
            "KEGG: C02639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.0,
        "deltagerr": 1.51,
        "formula": "C8H8O3",
        "id": "cpd01718",
        "inchikey": "MSUIQNOEASGXHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "3-Methoxytropolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.41",
        "pkb": "1:4:-4.77;1:6:-3.17;1:10:-5.73",
        "smiles": "COc1ccccc(=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoamylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbutanamine; Isoamylamine; Isopentylamine",
            "KEGG: C02640"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 132.11,
        "deltagerr": 0.49,
        "formula": "C5H14N",
        "id": "cpd01719",
        "inchikey": "BMFVGAAISNGQNM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Isoamylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:10.20",
        "smiles": "CC(C)CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cala",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ureidopropanoate; 3-Ureidopropionate; 3-ureidopropanoate; 3-ureidopropionate; N-Carbamoyl-beta-alanine; N-carbamoyl-beta-alanine; beta-Ureidopropionic acid; beta-ureidopropionic acid",
            "AraCyc: 3-UREIDO-PROPIONATE",
            "BiGG: cala",
            "BrachyCyc: 3-UREIDO-PROPIONATE",
            "KEGG: C02642",
            "MetaCyc: 3-UREIDO-PROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.94,
        "deltagerr": 0.79,
        "formula": "C4H7N2O3",
        "id": "cpd01720",
        "inchikey": "JSJWCHRYRHKBBW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "3-Ureidopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.09;1:7:4.23",
        "pkb": "1:8:-2.05",
        "smiles": "NC(=O)NCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Leukotriene A4",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Leukotriene A4",
            "KEGG: C02645"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.45,
        "deltagerr": 2.9,
        "formula": "C20H29O3",
        "id": "cpd01721",
        "inchikey": "ANXVUHHMAOYZPG-OXRUYSCVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "4,5-Leukotriene A4",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.49",
        "pkb": "1:3:-4.20",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\C[C@H]1OC1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Coumaryl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Coumaryl alcohol; 4-Hydroxycinnamyl alcohol; 4-coumaryl alcohol; p-Coumaryl alcohol; p-coumaryl alcohol",
            "AraCyc: COUMARYL-ALCOHOL",
            "BrachyCyc: COUMARYL-ALCOHOL",
            "ChlamyCyc: COUMARYL-ALCOHOL",
            "KEGG: C02646",
            "MetaCyc: COUMARYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.76,
        "deltagerr": 0.74,
        "formula": "C9H10O2",
        "id": "cpd01722",
        "inchikey": "PTNLHDGQWUGONS-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "p-Coumaryl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:11:15.62",
        "pkb": "1:7:-5.95;1:11:-2.53",
        "smiles": "OC/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdbtal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Guanidinobutanal; 4-guanidinobutanal; 4-guanidinobutyraldehyde; gamma-4-guanidinobutyraldehyde",
            "AlgaGEM: S_4_45_Guanidinobutanal_c",
            "BiGG: gdbtal",
            "KEGG: C02647",
            "MetaCyc: CPD-825",
            "PlantCyc: CPD-825"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 104.1,
        "deltagerr": 1.33,
        "formula": "C5H12N3O",
        "id": "cpd01723",
        "inchikey": "VCOFTLCIPLEZKE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "4-Guanidinobutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.49",
        "pkb": "1:3:-0.89;1:8:12.58;1:9:-7.04",
        "smiles": "NC(=[NH2+])NCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-2-butynal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-2-butynal; 4-Hydroxybut-2-ynal; 4-hydroxy-2-butynal; 4-hydroxybut-2-ynal",
            "KEGG: C02648",
            "MetaCyc: 4-HYDROXY-2-BUTYNAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.92,
        "deltagerr": 4.65,
        "formula": "C4H4O2",
        "id": "cpd01724",
        "inchikey": "QAPQYLWHUDXNHY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "4-Hydroxy-2-butynal",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.82",
        "pkb": "1:5:-3.31;1:6:-6.70",
        "smiles": "O=CC#CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_73",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Dehydroshikimate",
            "KEGG: C02652",
            "iAO358: cll_73"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.2,
        "deltagerr": 1.32,
        "formula": "C7H7O5",
        "id": "cpd01725",
        "inchikey": "XNEFHYFPRJBTJF-INEUFUBQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "5-Dehydroshikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.73;1:7:3.73;1:11:14.47;1:12:12.35",
        "pkb": "1:10:-8.09;1:11:-3.42;1:12:-3.95",
        "smiles": "O=C([O-])C1=C[C@@H](O)[C@@H](O)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acglc-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Acetyl-D-glucose; 6-acetyl-D-glucose",
            "BiGG: acglc__D",
            "EcoCyc: CPD-522",
            "KEGG: C02655",
            "MetaCyc: CPD-522",
            "iAF1260: acglc-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.66,
        "deltagerr": 0.5,
        "formula": "C8H14O7",
        "id": "cpd01726",
        "inchikey": "ILLOJQCWUBEHBA-KEWYIRBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "6-Acetyl-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:10:14.90;1:11:11.30;1:13:13.61",
        "pkb": "1:3:-4.39;1:6:-3.65;1:10:-3.68;1:11:-4.39;1:13:-3.94;1:15:-7.01",
        "smiles": "CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pime",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Carboxyhexanoate; 6-carboxyhexanoate; Heptanedioic acid; Pimelate; Pimelic acid; heptanedioate; pimelate; pimelic acid",
            "BiGG: pime",
            "EcoCyc: CPD-205",
            "KEGG: C02656",
            "MetaCyc: CPD-205",
            "PlantCyc: CPD-205"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -59.91,
        "deltagerr": 0.47,
        "formula": "C7H10O4",
        "id": "cpd01727",
        "inchikey": "WLJVNTCWHIRURA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Pimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.05;1:10:4.81",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylsalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-6-methylbenzoic acid; 6-Methyl 2-hydroxybenzenecarboxylate; 6-Methyl-2-hydroxybenzenecarboxylate; 6-Methylsalicylate; 6-Methylsalicylic acid; 6-methylsalicylate; Methylsalicylic acid",
            "KEGG: C02657",
            "MetaCyc: CPD-637"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.75,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd01728",
        "inchikey": "HCJMNOSIAGSZBM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "6-Methylsalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.39;1:9:2.68",
        "pkb": "1:8:-6.29",
        "smiles": "Cc1cccc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetaldehyde oxime; Acetaldoxime; Aldoxime; Aliphatic aldoxime",
            "KEGG: C02658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NOR",
        "id": "cpd01729",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Aldoxime",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.91",
        "pkb": "1:2:4.07",
        "smiles": "*/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetone cyanhydrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2-methylpropanenitrile; 2-Hydroxyisobutyronitrile; 2-Methyllactonitrile; 2-hydroxy-2-methylpropanenitrile; 2-hydroxyisobutyronitrile; Acetone cyanhydrin; Acetone cyanohydrin; acetone cyanohydrin; alpha-Hydroxyisobutyronitrile",
            "AraCyc: 2-HYDROXY-2-METHYLPROPANENITRILE",
            "BrachyCyc: 2-HYDROXY-2-METHYLPROPANENITRILE",
            "ChlamyCyc: 2-HYDROXY-2-METHYLPROPANENITRILE",
            "KEGG: C02659",
            "MetaCyc: 2-HYDROXY-2-METHYLPROPANENITRILE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.18,
        "deltagerr": 4.94,
        "formula": "C4H7NO",
        "id": "cpd01730",
        "inchikey": "MWFMGBPGAXYFAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.0,
        "name": "Acetone cyanhydrin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.76",
        "pkb": "1:5:-3.78",
        "smiles": "CC(C)(O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl thiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl thiocyanate; benzyl thiocyanate; benzylthiocyanate",
            "AraCyc: CPD-65",
            "KEGG: C02660",
            "MetaCyc: CPD-65",
            "PlantCyc: CPD-65"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.49,
        "deltagerr": 5.04,
        "formula": "C8H7NS",
        "id": "cpd01731",
        "inchikey": "ABNDFSOIUFLJAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Benzyl thiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CSCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromochloromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromochloromethane; Methylene chlorobromide; bromochloromethane",
            "KEGG: C02661",
            "MetaCyc: CPD-614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2BrCl",
        "id": "cpd01732",
        "inchikey": "JPOXNPPZZKNXOV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Bromochloromethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "confald",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-methoxycinnamaldehyde; 4-hydroxy-3-methoxycinnamaldehyde; 4-hydroxy-3-methoxycinnamic aldehyde; Coniferaldehyde; Coniferyl aldehyde; Ferulaldehyde; coniferaldehyde; coniferyl aldehyde",
            "AraCyc: CONIFERYL-ALDEHYDE",
            "BiGG: conialdh",
            "BrachyCyc: CONIFERYL-ALDEHYDE",
            "KEGG: C02666",
            "MetaCyc: CONIFERYL-ALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.22,
        "deltagerr": 1.17,
        "formula": "C10H10O3",
        "id": "cpd01733",
        "inchikey": "DKZBBWMURDFHNE-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Ferulaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.52",
        "pkb": "1:7:-5.49;1:8:-5.22;1:13:-4.29",
        "smiles": "COc1cc(/C=C/C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one; D-Galactono-1,5-lactone; D-galactonic acid delta-lactone; D-galactono-1,5-lactone; D-galactono-8-lactone",
            "KEGG: C02669",
            "MetaCyc: CPD-14779"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.6,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
        "id": "cpd01734",
        "inchikey": "PHOQVHQSTUBQQK-MGCNEYSASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "D-Galactono-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.05;1:8:14.97;1:10:14.35;1:12:11.62",
        "pkb": "1:6:-3.66;1:8:-2.99;1:10:-3.72;1:11:-7.45;1:12:-4.26",
        "smiles": "O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glcurn",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucurone; D-Glucuronic acid, gamma-lactone; D-Glucurono-3,6-lactone; D-Glucuronolactone; D-glucofuranuronate gamma-lactone; D-glucurono-3,6-lactone; D-glucurono-6,3-lactone; D-glucuronolactone; Glucofuranurono-6,3-lactone; Glucurone; glucuronolactone",
            "AlgaGEM: S_D_45_Glucuronolactone_c",
            "AraGEM: S_D_45_Glucuronolactone_c",
            "BiGG: glac",
            "KEGG: C02670",
            "MetaCyc: D-GLUCURONOLACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.34,
        "deltagerr": 0.55,
        "formula": "C6H8O6",
        "id": "cpd01735",
        "inchikey": "UYUXSRADSPPKRZ-SKNVOMKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Glucurone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.57;1:7:13.81;1:12:12.52",
        "pkb": "1:6:-4.26;1:7:-3.74;1:8:-7.23;1:11:-7.86;1:12:-3.90",
        "smiles": "O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetoxyvindoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine; Deacetoxyvindoline; Desacetoxyvindoline; deacetoxyvindoline; desacetoxyvindoline",
            "AraCyc: DEACETOXYVINDOLINE",
            "BrachyCyc: DEACETOXYVINDOLINE",
            "CornCyc: DEACETOXYVINDOLINE",
            "KEGG: C02673",
            "MetaCyc: DEACETOXYVINDOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N2O4",
        "id": "cpd01736",
        "inchikey": "WNKDGPXNFMMOEJ-RNJSZURPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Deacetoxyvindoline",
        "notes": [
            "GC"
        ],
        "pka": "1:18:11.76",
        "pkb": "1:7:8.82;1:9:-1.17;1:18:-4.22;1:25:-8.35;1:28:-7.07",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyribonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxyribonolactone; 2-deoxyribonolactone; Deoxyribonolactone; deoxyribonolactone",
            "KEGG: C02674",
            "MetaCyc: DEOXYRIBONOLACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.29,
        "deltagerr": 0.57,
        "formula": "C5H8O4",
        "id": "cpd01737",
        "inchikey": "YIXDEYPPAGPYDP-IUYQGCFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Deoxyribonolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.76;1:8:14.74",
        "pkb": "1:6:-3.31;1:8:-2.99;1:9:-7.08",
        "smiles": "O=C1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrobiochanin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydrobiochanin A; Dihydrobiochanin A; dihydrobiochanin-A",
            "KEGG: C02675",
            "MetaCyc: DIHYDROBIOCHANIN-A"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.85,
        "deltagerr": 2.31,
        "formula": "C16H14O5",
        "id": "cpd01738",
        "inchikey": "KYMFSIXLIKXHRD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Dihydrobiochanin A",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.25;1:20:9.49;1:21:7.85",
        "pkb": "1:10:-5.17;1:17:-8.02;1:18:-4.57;1:20:-5.06;1:21:-6.38",
        "smiles": "COc1ccc(C2=COc3cc(O)cc(O)c3C2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl telluride",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl telluride",
            "KEGG: C02677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6Te",
        "id": "cpd01739",
        "inchikey": "YMUZFVVKDBZHGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Dimethyl telluride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[Te]C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dodecanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,10-Decanedicarboxylic acid; 1,10-Dicarboxydecane; 1,12-Dodecanedioic acid; Dodecanedioic acid; decamethylenedicarboxylic acid; dodecanedioate; dodecanedioic acid",
            "KEGG: C02678",
            "MetaCyc: CPD-10670"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 45.88,
        "deltagerr": 0.87,
        "formula": "C12H20O4",
        "id": "cpd01740",
        "inchikey": "TVIDDXQYHWJXFK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Dodecanedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.65;1:16:5.25",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ddca",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecanoate; Dodecanoate (n-C12:0); Dodecanoic acid; Dodecylcarboxylate; Lauric acid; ddca; dodecanoate; dodecanoate (C12:0); dodecanoic acid; laurate; lauric acid; n-dodecanoic acid; tin II 2-ethylhexanoate",
            "AraCyc: DODECANOATE",
            "BiGG: ddca",
            "BrachyCyc: DODECANOATE",
            "KEGG: C02679",
            "MetaCyc: DODECANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 155.52,
        "deltagerr": 0.91,
        "formula": "C12H23O2",
        "id": "cpd01741",
        "inchikey": "POULHZVOKOAJMA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "ddca",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ecdysone palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ecdysone 3-palmitate; Ecdysone palmitate; ecdysone palmitate",
            "KEGG: C02681",
            "MetaCyc: CPD-429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -199.36,
        "deltagerr": 9.58,
        "formula": "C43H74O7",
        "id": "cpd01742",
        "inchikey": "GLFFUXFTPFZULM-AQHFZAGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "Ecdysone palmitate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.23;1:7:13.60;1:25:14.22;1:27:14.91;1:36:15.56",
        "pkb": "1:7:-3.33;1:18:-5.99;1:25:-3.17;1:27:-2.82;1:33:-7.09;1:36:-2.63",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C(CC[C@]4(C)[C@@H]([C@H](C)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerebroside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; GalCer; Galactocerebroside; Galactosylceramide",
            "AlgaGEM: S_Galactosylceramide_c",
            "AraGEM: S_Galactosylceramide_c",
            "KEGG: C02686; G11121",
            "Maize_C4GEM: S_Galactosylceramide_c",
            "TS_Athaliana: met209_c; met209_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H46NO8R",
        "id": "cpd01743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "Cerebroside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.21;1:12:14.55;1:13:13.16;1:14:15.08;1:16:17.07;1:18:14.01",
        "pkb": "1:3:-4.51;1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.17;1:21:1.85",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycerol monoester",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycerol monoester",
            "KEGG: C02688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7O4R",
        "id": "cpd01744",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Glycerol monoester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heteropyrithiamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]pyridinium; Heteropyrithiamine; heteropyrithiamine",
            "KEGG: C02691",
            "MetaCyc: CPD-1826"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 219.57,
        "deltagerr": 1.73,
        "formula": "C11H13N4",
        "id": "cpd01745",
        "inchikey": "SPQICHFDXHERAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Heteropyrithiamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.85",
        "pkb": "1:5:-1.14;1:6:-6.00;1:8:5.55",
        "smiles": "Cc1ncc(C[n+]2ccccc2)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexose-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexose-1,5-lactone",
            "KEGG: C02692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.6,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
        "id": "cpd01746",
        "inchikey": "PHOQVHQSTUBQQK-UOJHMQKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Hexose-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.05;1:9:14.35;1:11:11.62;1:12:14.97",
        "pkb": "1:6:-3.66;1:9:-3.72;1:10:-7.45;1:11:-4.26;1:12:-2.99",
        "smiles": "O=C1O[C@H](CO)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iad",
        "abstract_compound": null,
        "aliases": [
            "Name: (Indol-3-yl)acetamide; (indol-3-yl)acetamide; 1H-indole-3-acetamide; 2-(1H-indol-3-yl)acetamide; Indole-3-acetamide; indole-3-acetamide; indoleacetamide",
            "AraCyc: CPD-237",
            "BiGG: iad",
            "BrachyCyc: CPD-237",
            "KEGG: C02693",
            "MetaCyc: CPD-237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.78,
        "deltagerr": 1.1,
        "formula": "C10H10N2O",
        "id": "cpd01747",
        "inchikey": "ZOAMBXDOGPRZLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Indole-3-acetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.94;1:13:16.94",
        "pkb": "1:12:-2.74",
        "smiles": "NC(=O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Citrulline ester",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Citrulline ester",
            "KEGG: C02699"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13N3O3R",
        "id": "cpd01748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "L-Citrulline ester",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.54",
        "pkb": "1:11:-1.73;1:12:7.16;1:13:-6.83",
        "smiles": "*OC(=O)[C@@H]([NH3+])CCCNC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lfmkynr",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Formylkynurenine; N-Formyl-L-kynurenine; N-Formylkynurenine; N-formyl-D-kynurenine",
            "AlgaGEM: S_L_45_Formylkynurenine_c",
            "BiGG: Lfmkynr",
            "JP_Creinhardtii_MSB: M_Lfmkynr_c",
            "KEGG: C02700",
            "MetaCyc: CPD-10488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.76,
        "deltagerr": 1.31,
        "formula": "C11H12N2O4",
        "id": "cpd01749",
        "inchikey": "BYHJHXPTQMMKCA-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "N-Formylkynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.97;1:11:16.19;1:14:1.65",
        "pkb": "1:9:-4.51;1:15:-8.16;1:17:8.96",
        "smiles": "[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Serine O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Serine O-sulfate; L-serine O-sulfate",
            "KEGG: C02703",
            "MetaCyc: CPD-673"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -238.65,
        "deltagerr": 0.75,
        "formula": "C3H6NO6S",
        "id": "cpd01750",
        "inchikey": "LFZGUGJDVUUGLK-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "L-Serine O-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-2.14;1:10:1.09",
        "pkb": "1:9:8.59",
        "smiles": "[NH3+][C@@H](COS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl sulfate; Monomethyl sulfate; monomethyl sulfate",
            "KEGG: C02704",
            "MetaCyc: CPD-545"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -159.65,
        "deltagerr": 0.71,
        "formula": "CH3O4S",
        "id": "cpd01751",
        "inchikey": "JZMJDSHXVKJFKW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "Methyl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-2.37",
        "pkb": "",
        "smiles": "COS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mucus glycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Mucus glycoprotein; mucus glycoprotein",
            "KEGG: C02705",
            "MetaCyc: CPD-8582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -584.45,
        "deltagerr": 5.29,
        "formula": "C28H47N5O18",
        "id": "cpd01752",
        "inchikey": "LUNCCTMWZWBSKQ-QHFAZAOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "Mucus glycoprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetoxyarylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetoxyarylamine",
            "KEGG: C16684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9NO2",
        "id": "cpd01753",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "N-Acetoxyarylamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-leucine; N-acetyl-L-leucine",
            "KEGG: C02710",
            "MetaCyc: CPD-433"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.55,
        "deltagerr": 0.6,
        "formula": "C8H14NO3",
        "id": "cpd01754",
        "inchikey": "WXNXCEHXYPACJF-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "N-Acetyl-L-leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.93;1:7:4.20",
        "pkb": "1:11:-1.80",
        "smiles": "CC(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylhexosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylhexosamine",
            "KEGG: C02711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd01755",
        "inchikey": "OVRNDRQMDRJTHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetylhexosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.81;1:6:14.29;1:8:11.60;1:10:13.45;1:12:14.92",
        "pkb": "1:6:-3.52;1:7:-4.53;1:8:-4.23;1:10:-3.63;1:12:-2.98;1:15:-1.57",
        "smiles": "CC(=O)NC1C(O)OC(CO)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylmethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-methionine; N-Acetylmethionine; N-acetyl-L-methionine; N-acetylmethionine; N-alpha-acetyl-L-methionine",
            "EcoCyc: CPD0-2015",
            "KEGG: C02712",
            "MetaCyc: CPD0-2015"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.11,
        "deltagerr": 1.02,
        "formula": "C7H12NO3S",
        "id": "cpd01756",
        "inchikey": "XUYPXLNMDZIRQH-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "N-Acetylmethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.75;1:5:4.02",
        "pkb": "1:12:-1.80",
        "smiles": "CSCC[C@H](NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acmum",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[3-acetylamino-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid; 2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucose; MurNAc; N-Acetyl-D-muramoate; N-Acetylmuramate; N-Acetylmuramic acid; N-acetylmuramate; N-acetylmuramic acid; NACMUR; NAcMur",
            "BiGG: acmam; acmum",
            "BrachyCyc: NACMUR",
            "EcoCyc: NACMUR",
            "KEGG: C02713",
            "MetaCyc: NACMUR"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.95,
        "deltagerr": 0.65,
        "formula": "C11H18NO8",
        "id": "cpd01757",
        "inchikey": "MNLRQHMNZILYPY-MKFCKLDKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "N-Acetylmuramate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.90;1:8:13.52;1:11:11.61;1:18:14.72;1:19:3.58",
        "pkb": "1:4:-4.41;1:8:-3.64;1:11:-4.23;1:17:-1.57;1:18:-2.98",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aprut",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylputrescine; N-acetylputrescine; monoacetylputrescine",
            "BiGG: aprut",
            "BrachyCyc: CPD-569",
            "ChlamyCyc: CPD-569",
            "KEGG: C02714",
            "MetaCyc: CPD-569"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 106.12,
        "deltagerr": 0.73,
        "formula": "C6H15N2O",
        "id": "cpd01758",
        "inchikey": "KLZGKIDSEJWEDW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "N-Acetylputrescine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.48",
        "pkb": "1:7:-1.42;1:9:9.90",
        "smiles": "CC(=O)NCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-L-aspartate",
            "KEGG: C02715"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4NO5R",
        "id": "cpd01759",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "N-Acyl-L-aspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.65;1:7:2.92;1:9:4.73",
        "pkb": "1:12:1.85",
        "smiles": "*C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-21081; N-Acyl-L-glutamine",
            "KEGG: C02716",
            "MetaCyc: CPD-21081"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O4R",
        "id": "cpd01760",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "N-Acyl-L-glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.67;1:6:3.11;1:9:15.38",
        "pkb": "1:10:-1.59;1:13:1.79",
        "smiles": "*C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Feruloyltyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Feruloyltyramine; N-feruloyltyramine; feruloyltyramine; trans-N-Feruloyltyramine",
            "AraCyc: CPD-440",
            "BrachyCyc: CPD-440",
            "CornCyc: CPD-440",
            "KEGG: C02717",
            "MetaCyc: CPD-440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.91,
        "deltagerr": 1.7,
        "formula": "C18H19NO4",
        "id": "cpd01761",
        "inchikey": "NPNNKDMSXVRADT-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "N-Feruloyltyramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.04;1:12:15.91;1:22:9.35",
        "pkb": "1:7:-5.09;1:8:-4.90;1:16:-0.39;1:22:-5.96",
        "smiles": "COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formiminoglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: Formiminoglycine; N-Formimidoylglycine; N-Formiminoglycine; N-formimidoylglycine; N-formimino-glycine; formimino-gly; formimino-glycine",
            "BrachyCyc: N-FORMIMINO-GLYCINE",
            "KEGG: C02718",
            "MetaCyc: N-FORMIMINO-GLYCINE",
            "RiceCyc: N-FORMIMINO-GLYCINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.78,
        "deltagerr": 1.45,
        "formula": "C3H6N2O2",
        "id": "cpd01762",
        "inchikey": "LLKCTZRWBHOKFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Formiminoglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:2.77",
        "pkb": "1:7:11.20",
        "smiles": "[NH2+]=CNCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxyarylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (Hydroxyamino)benzene; Hydroxylaminobenzene; N-hydroxyaniline; N-phenylhydroxylamine; beta-phenylhydroxylamine; hydroxyaminobenzene; hydroxylaminobenzene; phenylhydroxylamine",
            "KEGG: C02720",
            "MetaCyc: HYDROXYAMINOBENZENE",
            "TS_Athaliana: met211_c; met211_m; met211_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.6,
        "deltagerr": 0.94,
        "formula": "C6H7NO",
        "id": "cpd01763",
        "inchikey": "CKRZKMFTZCFYGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "N-Hydroxyarylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.03;1:7:15.12",
        "pkb": "1:4:5.22;1:7:-2.75",
        "smiles": "ONc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-L-alanine; N-methyl-L-alanine; N-methylalanine",
            "EcoCyc: CPD-298",
            "KEGG: C02721",
            "MetaCyc: CPD-298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.02,
        "deltagerr": 1.06,
        "formula": "C4H9NO2",
        "id": "cpd01764",
        "inchikey": "GDFAOVXKHJXLEI-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "N-Methyl-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:2.16",
        "pkb": "1:6:10.43",
        "smiles": "C[NH2+][C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylhexanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylhexanamide; N-methylhexanamide",
            "KEGG: C02722",
            "MetaCyc: N-METHYLHEXANAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.41,
        "deltagerr": 0.58,
        "formula": "C7H15NO",
        "id": "cpd01765",
        "inchikey": "RSPBQSYWXAROOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "N-Methylhexanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.67",
        "pkb": "1:4:-1.36",
        "smiles": "CCCCCC(=O)NC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylputrescine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylputrescine; N-methylputrescine",
            "BiGG: nmptrc",
            "BrachyCyc: CPD-394",
            "ChlamyCyc: CPD-394",
            "KEGG: C02723",
            "MetaCyc: CPD-394"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 152.04,
        "deltagerr": 1.26,
        "formula": "C5H16N2",
        "id": "cpd01766",
        "inchikey": "RMIVMBYMDISYFZ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "N-Methylputrescine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.71;1:6:10.03",
        "smiles": "C[NH2+]CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylpyridinium",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylpyridinium",
            "KEGG: C02724",
            "MetaCyc: CPD-393"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 117.24,
        "deltagerr": 1.24,
        "formula": "C6H8N",
        "id": "cpd01767",
        "inchikey": "PQBAWAQIRZIWIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "N-Methylpyridinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[n+]1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3'-Acetylneomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N3'-Acetylneomycin",
            "KEGG: C02725"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 53.07,
        "deltagerr": 2.95,
        "formula": "C25H53N6O14",
        "id": "cpd01768",
        "inchikey": "GDIGCFFRSPUIEB-ASFNGMDNSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 661.0,
        "name": "N3'-Acetylneomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:12.23;1:32:12.92;1:44:13.46",
        "pkb": "1:18:9.57;1:23:8.21;1:25:-3.95;1:32:-3.62;1:33:8.64;1:40:7.73;1:44:-3.62;1:45:9.04",
        "smiles": "CC(=O)NC1CC([NH3+])C(O)C(O[C@@H]2O[C@H](CO)[C@@H](OC3OC(C[NH3+])C(O)C(O)C3[NH3+])[C@H]2O)C1OC1OC(C[NH3+])C(O)C(O)C1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-Phosphoagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Agmatine phosphate; N4-Phosphoagmatine; N4-phosphoagmatine; Phosphoagmatine",
            "KEGG: C02726",
            "MetaCyc: CPD-492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.38,
        "deltagerr": 1.85,
        "formula": "C5H15N4O3P",
        "id": "cpd01769",
        "inchikey": "UYYDRBKHPQBWOH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "N4-Phosphoagmatine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:17.02;1:12:-3.00;1:13:3.71",
        "pkb": "1:1:9.90;1:6:-1.03;1:9:13.73;1:12:-8.31",
        "smiles": "NC(=[NH2+])NCCCCNP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Acetyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-lysine, N6-acetyl-; N-epsilon-acetyllysine; N6-Acetyl-L-lysine; acetyllysine",
            "KEGG: C02727",
            "MetaCyc: EPSILON-N-ACETYL-L-LYSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.09,
        "deltagerr": 0.68,
        "formula": "C8H16N2O3",
        "id": "cpd01770",
        "inchikey": "DTERQYGMUDWYAZ-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "N6-Acetyl-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.01;1:10:2.43",
        "pkb": "1:11:-1.42;1:13:9.53",
        "smiles": "CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Methyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Methyl-L-lysine; N6-methyl-L-lysine",
            "KEGG: C02728",
            "MetaCyc: CPD-304"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 86.41,
        "deltagerr": 1.19,
        "formula": "C7H17N2O2",
        "id": "cpd01771",
        "inchikey": "PQNASZJZHFPQLE-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "N6-Methyl-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.80",
        "pkb": "1:2:10.58;1:11:9.49",
        "smiles": "C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucbz",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Succinylbenzoate; 2-succinyl-benzoate; 2-succinylbenzoate; 4-(2-carboxyphenyl)-4-oxobutanoate; Succinylbenzoate; o-Succinylbenzoate; o-succinyl-benzoate; o-succinylbenzoate",
            "AraCyc: O-SUCCINYLBENZOATE",
            "BiGG: sucbz",
            "BrachyCyc: O-SUCCINYLBENZOATE",
            "KEGG: C02730",
            "MetaCyc: O-SUCCINYLBENZOATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -77.84,
        "deltagerr": 0.74,
        "formula": "C11H8O5",
        "id": "cpd01772",
        "inchikey": "YIVWQNVQRXFZJB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Succinylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.85;1:11:4.60;1:15:3.42",
        "pkb": "1:8:-7.57",
        "smiles": "O=C([O-])CCC(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenolic phosphate; Phenylphosphate; phenol-phosphate; phenolic phosphate; phenyl phosphate; phenylphosphate",
            "AlgaGEM: S_Phenolic_32_phosphate_c",
            "AraGEM: S_Phenolic_32_phosphate_c",
            "BiGG: pphos",
            "KEGG: C02734",
            "MetaCyc: PHENOL-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -222.4,
        "deltagerr": 0.79,
        "formula": "C6H5O4P",
        "id": "cpd01773",
        "inchikey": "CMPQUABWPXYYSH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Phenylphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:1.79;1:9:6.75",
        "pkb": "",
        "smiles": "O=P([O-])([O-])Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-1-phenylethanol; Phenylethanolamine; phenylethanolamine",
            "KEGG: C02735",
            "MetaCyc: PHENYLETHANOLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 104.8,
        "deltagerr": 0.67,
        "formula": "C8H12NO",
        "id": "cpd01774",
        "inchikey": "ULSIYEODSMZIPX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Phenylethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.13",
        "pkb": "1:6:-3.18;1:9:9.13",
        "smiles": "[NH3+]CC(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prbatp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5-Phospho-D-ribosyl)-ATP; 1-(5-Phospho-beta-D-ribosyl)-ATP; 1-(5-Phosphoribosyl)-ATP; 1-(5-phospho-D-ribosyl)-ATP; 1-(5-phospho-beta-D-ribosyl)-ATP; 1-(5-phosphoribosyl)-ATP; 5-phosphoribosyl-ATP; N1-(5-Phospho-D-ribosyl)-ATP; N1-(5-phospho-D-ribosyl)-ATP; Phosphoribosyl-ATP; phosphoribosyl-ATP",
            "AraCyc: PHOSPHORIBOSYL-ATP",
            "BiGG: prbatp",
            "BrachyCyc: PHOSPHORIBOSYL-ATP",
            "KEGG: C02739",
            "MetaCyc: PHOSPHORIBOSYL-ATP"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -1015.22,
        "deltagerr": 4.53,
        "formula": "C15H20N5O20P4",
        "id": "cpd01775",
        "inchikey": "RKNHJBVBFHDXGR-TYASJMOZSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 715.0,
        "name": "Phosphoribosyl-ATP",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.60;1:30:3.31;1:36:1.10;1:38:1.58;1:39:6.22;1:42:7.45;1:43:2.56",
        "pkb": "1:4:0.60;1:16:-3.85",
        "smiles": "N=c1c2ncn(C3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Photinus luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate; (S)-2-(6'-hydroxy-2'-benzothiazolyl)-2-thiazoline-4-carboxylate; (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4- carboxylic acid; (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid; (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid; D-2-(4-hydroxybenzothiazol-2-yl)-2-thiazoline acid; D-firefly luciferin; D-photinus luciferin; Firefly luciferin; Photinus luciferin; photinus luciferin",
            "KEGG: C02740",
            "MetaCyc: PHOTINUS-LUCIFERIN",
            "SoyCyc: PHOTINUS-LUCIFERIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.07,
        "deltagerr": 2.41,
        "formula": "C11H7N2O3S2",
        "id": "cpd01776",
        "inchikey": "BJGNCJDXODQBOB-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Photinus luciferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:9.22;1:17:3.58",
        "pkb": "1:9:1.14;1:11:-1.19;1:15:-5.53",
        "smiles": "O=C([O-])[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prbamp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5-Phospho-beta-D-ribosyl)-AMP; 1-(5-Phosphoribosyl)-AMP; 1-(5-phospho-D-ribosyl)-AMP; 1-(5-phospho-beta-D-ribosyl)-AMP; 1-(5-phosphoribosyl)-AMP; 5-phosphoribosyl-AMP; N-(5'-phospho-D-ribosyl)-AMP; N-(5-phospho-D-ribosyl)-AMP; N1-(5-Phospho-D-ribosyl)-AMP; N1-(5-phospho-D-ribosyl)-AMP; Phosphoribosyl-AMP; phosphoribosyl-AMP",
            "AraCyc: PHOSPHORIBOSYL-AMP",
            "BiGG: prbamp",
            "BrachyCyc: PHOSPHORIBOSYL-AMP",
            "KEGG: C02741",
            "MetaCyc: PHOSPHORIBOSYL-AMP"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -599.22,
        "deltagerr": 4.53,
        "formula": "C15H19N5O14P2",
        "id": "cpd01777",
        "inchikey": "RTQMRTSPTLIIHM-TYASJMOZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "Phosphoribosyl-AMP",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.28;1:19:14.00;1:25:12.90;1:29:0.73;1:30:1.21;1:34:1.70;1:35:6.55",
        "pkb": "1:4:5.95;1:16:-3.85;1:19:-3.67;1:25:-3.79",
        "smiles": "N=c1c2ncn(C3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psychosine sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Psychosine sulfate; psychosine sulfate",
            "KEGG: C02744",
            "MetaCyc: CPD-518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -309.06,
        "deltagerr": 2.19,
        "formula": "C24H47NO10S",
        "id": "cpd01778",
        "inchikey": "UIEYIJKBVSNMMH-PIIMIWFASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.0,
        "name": "Psychosine sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:11:14.84;1:13:13.17;1:19:14.11;1:20:-1.91",
        "pkb": "1:2:-4.39;1:4:-6.25;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:16:9.12;1:19:-3.16",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-(S)-usnate",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-(S)-usnate",
            "KEGG: C02747"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -190.4,
        "deltagerr": 3.91,
        "formula": "C18H17O7",
        "id": "cpd01779",
        "inchikey": "UBYJZHVTHFEIHI-ARAINJGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Reduced-(S)-usnate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:11.34;1:15:6.60;1:20:8.04;1:22:10.10;1:25:16.58",
        "pkb": "1:7:-4.95;1:15:-6.47;1:19:-7.62;1:20:-6.43;1:22:-4.64",
        "smiles": "CC(=O)c1c(O)c(C)c(O)c2c1OC1C=C([O-])[C@@H](C(C)=O)C(=O)C21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinapoyltartronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-sinapoyltartronate; Sinapoyltartronate; sinapoyltartronate",
            "KEGG: C02750",
            "MetaCyc: SINAPOYLTARTRONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -202.26,
        "deltagerr": 1.95,
        "formula": "C14H12O9",
        "id": "cpd01780",
        "inchikey": "BILXTXFCLYPNMR-ONEGZZNKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Sinapoyltartronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.29;1:20:2.02;1:22:4.24",
        "pkb": "1:9:-4.60;1:10:-5.22;1:12:-5.42;1:16:-6.88",
        "smiles": "COc1cc(/C=C/C(=O)OC(C(=O)[O-])C(=O)[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triacetate lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-6-methyl-2-pyrone; Triacetate lactone; triacetate lactone; triacetic acid lactone",
            "KEGG: C02752",
            "MetaCyc: CPD-6862",
            "PlantCyc: CPD-6862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.2,
        "deltagerr": 1.32,
        "formula": "C6H6O3",
        "id": "cpd01781",
        "inchikey": "NSYSSMYQPLSPOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "Triacetate lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:7.67",
        "pkb": "1:4:-6.01;1:9:-7.03",
        "smiles": "Cc1cc(O)cc(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Xylono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Xylono-1,4-lactone; D-xylono-1,4-lactone",
            "KEGG: C02753",
            "MetaCyc: D-XYLONO-14-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.78,
        "deltagerr": 0.46,
        "formula": "C5H8O5",
        "id": "cpd01782",
        "inchikey": "CUOKHACJLGPRHD-FLRLBIABSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "D-Xylono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.73;1:9:13.66;1:10:11.63",
        "pkb": "1:7:-7.45;1:8:-2.99;1:9:-3.73;1:10:-4.26",
        "smiles": "O=C1O[C@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Pinene-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Pinene-oxide; alpha-pinene oxide",
            "BiGG: apnnox",
            "KEGG: C02759",
            "MetaCyc: ALPHA-PINENE-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd01783",
        "inchikey": "NQFUSWIGRKFAHK-KEMUHUQJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "alpha-Pinene-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.23",
        "smiles": "CC12OC1C[C@@H]1C[C@H]2C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "enol-Phenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-phenylpropenoate; enol-Phenylpyruvate; enol-Phenylpyruvic acid; enol-alpha-Ketohydrocinnamic acid; enol-phenylpyruvate",
            "AraCyc: ENOL-PHENYLPYRUVATE",
            "ChlamyCyc: ENOL-PHENYLPYRUVATE",
            "CornCyc: ENOL-PHENYLPYRUVATE",
            "KEGG: C02763",
            "MetaCyc: ENOL-PHENYLPYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.87,
        "deltagerr": 1.04,
        "formula": "C9H7O3",
        "id": "cpd01784",
        "inchikey": "DEDGUGJNLNLJSR-VURMDHGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "enol-Phenylpyruvate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.40;1:11:11.75",
        "pkb": "1:11:-6.09",
        "smiles": "O=C([O-])/C(O)=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Pseudoephedrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Pseudoephedrine; (1S,2S)-(+)-pseudoephedrine; Pseudoephedrine; pseudoephedrine",
            "KEGG: C02765",
            "MetaCyc: CPD-9954",
            "PlantCyc: CPD-9954"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 153.58,
        "deltagerr": 1.25,
        "formula": "C10H16NO",
        "id": "cpd01785",
        "inchikey": "KWGRBVOPPLSCSI-WCBMZHEXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "(+)-Pseudoephedrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.89",
        "pkb": "1:9:-3.28;1:10:9.52",
        "smiles": "C[NH2+][C@@H](C)[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Ureidoglycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Ureidoglycolate; (R)-Ureidoglycolate; Ureidoglycolate; Ureidoglycolic acid",
            "KEGG: C02766"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -163.98,
        "deltagerr": 0.97,
        "formula": "C3H5N2O4",
        "id": "cpd01786",
        "inchikey": "NWZYYCVIOKVTII-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "(R)-Ureidoglycolate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:12.09;1:6:2.94;1:8:15.67",
        "pkb": "1:7:-3.82;1:8:-4.44",
        "smiles": "NC(=O)NC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydrosantonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydro-alpha-santonin; 1,2-Dihydrosantonin; 1,2-dihydrosantonin",
            "KEGG: C02771",
            "MetaCyc: 12-DIHYDROSANTONIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.84,
        "deltagerr": 4.09,
        "formula": "C15H20O3",
        "id": "cpd01787",
        "inchikey": "KTZIVFXVIOPPCI-UZDABKLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "1,2-Dihydrosantonin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-5.88;1:18:-7.37",
        "smiles": "CC1=C(O)C=C[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxydecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxydecanoate; 10-Hydroxydecanoic acid; 10-hydroxydecanoate; omega-hydroxycaprate; omega-hydroxycapric acid",
            "CornCyc: 10-HYDROXYDECANOATE",
            "KEGG: C02774",
            "MaizeCyc: 10-HYDROXYDECANOATE",
            "MetaCyc: 10-HYDROXYDECANOATE",
            "PlantCyc: 10-HYDROXYDECANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.79,
        "deltagerr": 0.71,
        "formula": "C10H19O3",
        "id": "cpd01788",
        "inchikey": "YJCJVMMDTBEITC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "10-Hydroxydecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.95;1:13:16.84",
        "pkb": "1:13:-1.99",
        "smiles": "O=C([O-])CCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroxyindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxyindole; 2,3-dihydroxyindole; Dihydroxyindole",
            "KEGG: C02775",
            "MetaCyc: CPD-243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.55,
        "deltagerr": 1.52,
        "formula": "C8H7NO2",
        "id": "cpd01789",
        "inchikey": "PGNRLPTYNKQQDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Dihydroxyindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.17;1:11:14.04",
        "pkb": "1:10:-6.59;1:11:-8.78",
        "smiles": "Oc1[nH]c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diketopiperazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diazacyclohexane-1,4-dione; 2,5-Dioxopiperazine; 2,5-Piperazinedione; 2,5-dioxopiperazine; 2,5-piperazinedione; Diketopiperazine; Glycine anhydride; cycloglycylglycine; glycylglycine lactam",
            "KEGG: C02777",
            "MetaCyc: DIOXOPIPERAZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.81,
        "deltagerr": 1.56,
        "formula": "C4H6N2O2",
        "id": "cpd01790",
        "inchikey": "BXRNXXXXHLBUKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Diketopiperazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:10.89;1:5:12.12",
        "pkb": "1:4:-4.75;1:8:-6.69",
        "smiles": "O=C1CNC(=O)CN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acetamidofluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(acetylamino)fluorene; 2-Acetamidofluorene; 2-FAA; 2-acetamidofluorene; 2-acetoaminofluorene; N-2-Fluorenylacetamide",
            "KEGG: C02778",
            "MetaCyc: 2-ACETAMIDOFLUORENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.21,
        "deltagerr": 2.94,
        "formula": "C15H13NO",
        "id": "cpd01791",
        "inchikey": "CZIHNRWJTSTCEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "2-Acetamidofluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.27;1:14:14.30",
        "pkb": "1:17:-4.39",
        "smiles": "CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-D-glucose; 2-dehydro-D-glucopyranose; 2-dehydro-D-glucose",
            "KEGG: C02779",
            "MetaCyc: CPD-327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -211.72,
        "deltagerr": 1.38,
        "formula": "C6H10O6",
        "id": "cpd01792",
        "inchikey": "FYWIDDXZIOQEQU-KAQMDTKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "2-Dehydro-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.81;1:8:14.77;1:10:12.23;1:11:10.54",
        "pkb": "1:3:-4.42;1:6:-3.69;1:8:-2.98;1:10:-4.02;1:11:-4.75;1:12:-9.28",
        "smiles": "O=C1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25dkglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Didehydro-D-gluconate; 2,5-Diketogluconic acid; 2,5-didehydro-D-gluconate; 2,5-diketo-D-gluconate; 2,5-diketogluconic acid",
            "BiGG: 25dkglcn",
            "EcoCyc: 25-DIDEHYDRO-D-GLUCONATE",
            "KEGG: C02780",
            "MetaCyc: 25-DIDEHYDRO-D-GLUCONATE",
            "iAF1260: 25dkglcn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -182.49,
        "deltagerr": 0.42,
        "formula": "C6H7O7",
        "id": "cpd01793",
        "inchikey": "RXMWXENJQAINCC-DMTCNVIQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "2,5-diketo-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.29;1:6:11.97;1:11:2.52;1:13:14.03",
        "pkb": "1:4:-4.11;1:6:-4.04;1:10:-8.54;1:13:-3.33",
        "smiles": "O=C([O-])C(=O)[C@@H](O)[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-D-galactose; 2-deoxy-D-galactose; 2-deoxy-D-lyxohexose; deoxygalactose",
            "AraCyc: CPD-5861",
            "BrachyCyc: CPD-5861",
            "EcoCyc: CPD-5861",
            "KEGG: C02781",
            "MetaCyc: CPD-5861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.44,
        "deltagerr": 1.37,
        "formula": "C6H12O5",
        "id": "cpd01794",
        "inchikey": "PMMURAAUARKVCB-DUVQVXGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2-Deoxy-D-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.17;1:8:14.51;1:10:15.16;1:11:12.29",
        "pkb": "1:3:-4.37;1:6:-3.61;1:8:-2.98;1:10:-3.25;1:11:-3.95",
        "smiles": "OC[C@H]1OC(O)C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-D-gluconate; 2-deoxy-D-gluconate; 2-deoxy-D-gluconic acid; 2-deoxygluconate; 2-deoxygluconic acid; D-arabino-Hexonic acid, 2-deoxy-; de-O-gluconate",
            "BiGG: 2dglcn",
            "EcoCyc: DE-O-GLUCONATE",
            "KEGG: C02782",
            "MetaCyc: DE-O-GLUCONATE",
            "iGT196: 2dglcn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -125.04,
        "deltagerr": 0.44,
        "formula": "C6H11O6",
        "id": "cpd01795",
        "inchikey": "PALQXFMLVVWXFD-KODRXGBYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "2-Deoxy-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.13;1:7:12.92;1:8:3.99;1:11:15.89;1:12:14.12",
        "pkb": "1:4:-3.30;1:7:-3.61;1:11:-2.97;1:12:-3.52",
        "smiles": "O=C([O-])C[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-L-arabinose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-L-arabinose",
            "BiGG: drib",
            "KEGG: C02783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -140.22,
        "deltagerr": 1.27,
        "formula": "C5H10O4",
        "id": "cpd01796",
        "inchikey": "ZVQAVWAHRUNNPG-WISUUJSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "2-Deoxy-L-arabinose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.01;1:6:13.39;1:9:12.34",
        "pkb": "1:4:-3.25;1:6:-3.49;1:8:-4.33;1:9:-3.94",
        "smiles": "O[C@@H]1C[C@@H](O)[C@@H](O)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Fluorobenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Fluorobenzoyl-CoA",
            "KEGG: C02784"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -441.42,
        "deltagerr": 2.13,
        "formula": "C28H35FN7O17P3S",
        "id": "cpd01797",
        "inchikey": "JJZDBMQDENLSBH-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.0,
        "name": "2-Fluorobenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-vitamin K",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone; 3-Hydroxy-vitamin K; 3-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone; 3-hydroxy-vitamin K",
            "KEGG: C02785",
            "MetaCyc: 3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 440.87,
        "deltagerr": 2.96,
        "formula": "C31H48O3",
        "id": "cpd01798",
        "inchikey": "OOJSROHRRKVBFW-MNBFGQJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "3-Hydroxy-vitamin K",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.54;1:14:12.48",
        "pkb": "1:8:-8.43;1:11:-7.52;1:14:-3.90",
        "smiles": "C/C(=C\\CC1(O)C(=O)c2ccccc2C(=O)C1C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1-propanamine; 2-Methylpropanamine; 2-methylpropan-1-amine; 2-methylpropanamine; Isobutylamine; isobutylamine",
            "KEGG: C02787",
            "MetaCyc: CPD-630"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 110.95,
        "deltagerr": 0.46,
        "formula": "C4H12N",
        "id": "cpd01799",
        "inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Isobutylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.24",
        "smiles": "CC(C)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans-Hexadecenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-hexadecenal; 2-trans-Hexadecenal; 2-trans-hexadecenal; Hexadecenal; trans-hexadec-2-enal",
            "AraCyc: CPD-292",
            "BrachyCyc: CPD-292",
            "DF_Athaliana: CPD-292",
            "KEGG: C06123",
            "MetaCyc: CPD-292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 300.64,
        "deltagerr": 1.32,
        "formula": "C16H30O",
        "id": "cpd01800",
        "inchikey": "KLJFYXOVGVXZKT-CCEZHUSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2-trans-Hexadecenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-4.20",
        "smiles": "CCCCCCCCCCCCC/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dichloroaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dichloroaniline; 3,4-dichloroaniline",
            "KEGG: C02791",
            "MetaCyc: 34-DICHLOROANILINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.25,
        "deltagerr": 0.65,
        "formula": "C6H5Cl2N",
        "id": "cpd01801",
        "inchikey": "SDYWXFYBZPNOFX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "3,4-Dichloroaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:2.78",
        "smiles": "Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluorobenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Fluorobenzoyl-CoA",
            "KEGG: C02792"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -441.42,
        "deltagerr": 2.13,
        "formula": "C28H35FN7O17P3S",
        "id": "cpd01802",
        "inchikey": "SHBNFVMHAFFMNY-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.0,
        "name": "3-Fluorobenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-vitamin K",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone; 2-Hydroxy-vitamin K; 2-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone; 2-hydroxy-vitamin K",
            "KEGG: C02793",
            "MetaCyc: CPD-21535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 440.87,
        "deltagerr": 2.96,
        "formula": "C31H48O3",
        "id": "cpd01803",
        "inchikey": "IGFQNNFYQDCUDR-HXAIZWIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "2-Hydroxy-vitamin K",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.83;1:14:12.73",
        "pkb": "1:8:-8.42;1:11:-7.53;1:14:-3.79",
        "smiles": "C/C(=C\\CC1C(=O)c2ccccc2C(=O)C1(C)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hykyn",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-DL-kynurenine; 3-Hydroxykynurenine; 3-hydroxy-L-kynurenine; 3-hydroxy-kynurenine; Alanine, 3-(3-hydroxyanthraniloyl)-, L-; L-3-hydroxykynurenine",
            "BrachyCyc: 3-HYDROXY-L-KYNURENINE",
            "ChlamyCyc: 3-HYDROXY-L-KYNURENINE",
            "CornCyc: 3-HYDROXY-L-KYNURENINE",
            "KEGG: C02794",
            "MetaCyc: 3-HYDROXY-L-KYNURENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.97,
        "deltagerr": 1.12,
        "formula": "C10H12N2O4",
        "id": "cpd01804",
        "inchikey": "VCKPUUFAIGNJHC-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3-Hydroxykynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.68;1:7:16.43;1:11:9.86;1:15:0.99",
        "pkb": "1:6:3.37;1:8:-9.90;1:11:-6.06;1:14:8.90",
        "smiles": "Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyleneoxindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyleneoxindole; 3-methylene-1H-indol-2-one; 3-methyleneoxindole",
            "KEGG: C02796",
            "MetaCyc: 3-METHYLENEOXINDOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.84,
        "deltagerr": 1.55,
        "formula": "C9H7NO",
        "id": "cpd01805",
        "inchikey": "IGXUUWYVUGBMFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "3-Methyleneoxindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.43",
        "pkb": "1:11:-2.10",
        "smiles": "C=C1C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-5beta-steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-5beta-steroid",
            "KEGG: C02797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.98,
        "deltagerr": 7.26,
        "formula": "C19H30O",
        "id": "cpd01806",
        "inchikey": "VMNRNUNYBVFVQI-OCUVBNDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "3-Oxo-5beta-steroid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-7.35",
        "smiles": "CC12CCCC1C1CC[C@@H]3CC(=O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3pop",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phosphonopyruvate; 3-phosphonopyruvate",
            "AlgaGEM: S_3_45_Phosphonopyruvate_c",
            "AraGEM: S_3_45_Phosphonopyruvate_c",
            "BiGG: 3pop",
            "KEGG: C02798",
            "MetaCyc: CPD-235"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -281.05,
        "deltagerr": 0.74,
        "formula": "C3H3O6P",
        "id": "cpd01807",
        "inchikey": "CHDDAVCOAOFSLD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "3-Phosphonopyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.45;1:5:3.03;1:8:8.36;1:9:1.64",
        "pkb": "1:4:-9.97",
        "smiles": "O=C([O-])C(=O)CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxysterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxysterol",
            "KEGG: C02799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.74,
        "deltagerr": 5.29,
        "formula": "C17H28O",
        "id": "cpd01808",
        "inchikey": "FPXSXMFOYWRHDX-HZGJFSSPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "3beta-Hydroxysterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.31",
        "pkb": "1:15:-1.35",
        "smiles": "O[C@H]1CCC2C(CCC3C4CCCC4CCC23)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Dioxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dioxopentanoate; 4,5-dioxopentanoate; 4,5-dioxovalerate; 4-Oxoglutarate semialdehyde; 4-ketoglutarate semialdehyde; 4-oxoglutarate semialdehyde; diketovalerate",
            "EcoCyc: CPD-473",
            "KEGG: C02800",
            "MetaCyc: CPD-473"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.53,
        "deltagerr": 0.36,
        "formula": "C5H5O4",
        "id": "cpd01809",
        "inchikey": "YHUFRVYVNKGICT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "4,5-Dioxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.84;1:8:3.83",
        "pkb": "1:9:-8.17",
        "smiles": "O=CC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Aminobutanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminobutanoyl-CoA; 4-aminobutanoyl-coA",
            "KEGG: C02801",
            "MetaCyc: 4-AMINOBUTANOYL-COA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -383.46,
        "deltagerr": 1.95,
        "formula": "C25H40N8O17P3S",
        "id": "cpd01810",
        "inchikey": "HHFBTTVZSVBPFP-CITAKDKDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "4-Aminobutanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:54:10.19",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluorobenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluorobenzoyl-CoA",
            "KEGG: C02802"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -441.42,
        "deltagerr": 2.13,
        "formula": "C28H35FN7O17P3S",
        "id": "cpd01811",
        "inchikey": "ORILDBXADZMSHG-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.0,
        "name": "4-Fluorobenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Nitroacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-nitroacetophenone; 4-Nitroacetophenone; 4-nitroacetophenone; acetophenone, 4'-nitro-; ethanone, 1-(4-nitrophenyl)-; methyl-p-nitrophenyl ketone; p-Nitroacetophenone; p-acetylnitrobenzene; p-nitroacetophenone; p-nitrophenyl methyl ketone",
            "KEGG: C02803",
            "MetaCyc: CPD-10547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7NO3",
        "id": "cpd01812",
        "inchikey": "YQYGPGKTNQNXMH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "p-Nitroacetophenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:15.56",
        "pkb": "1:6:-7.43",
        "smiles": "CC(=O)c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxypentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxypentanoate; 5-hydroxypentanoate; 5-hydroxyvalerate",
            "KEGG: C02804",
            "MetaCyc: 5-HYDROXYPENTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.0,
        "deltagerr": 0.31,
        "formula": "C5H9O3",
        "id": "cpd01813",
        "inchikey": "PHOJOSOUIAQEDH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "5-Hydroxypentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.59;1:8:16.92",
        "pkb": "1:8:-1.96",
        "smiles": "O=C([O-])CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Oxoprolyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Oxoprolyl-peptide; Pyroglutamyl-peptide; Pyrrolidone-carboxyl-peptide; Pyrrolidone-carboxylyl-peptide",
            "KEGG: C02805"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N3O5R2",
        "id": "cpd01814",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "5-Oxoprolyl-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Hydroxykaempferol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxykaempferol; 8-hydroxykaempferol; herbacetin",
            "KEGG: C02806",
            "MetaCyc: CPD-14867"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.08,
        "deltagerr": 2.72,
        "formula": "C15H9O7",
        "id": "cpd01815",
        "inchikey": "ZDOTZEDNGNPOEW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "8-Hydroxykaempferol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.11;1:13:8.15;1:15:6.60;1:16:10.47;1:22:8.83",
        "pkb": "1:3:-5.51;1:9:-5.41;1:11:-8.90;1:13:-6.32;1:15:-8.04;1:16:-4.00;1:22:-6.41",
        "smiles": "O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acenaphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diketoacenaphthene; Acenaphthenequinone; Acenaphthoquinone; acenaphthenequinone",
            "KEGG: C02807",
            "MetaCyc: ACENAPHTHENEQUINONE",
            "PlantCyc: ACENAPHTHENEQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H6O2",
        "id": "cpd01816",
        "inchikey": "AFPRJLBZLPBTPZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Acenaphthoquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-8.61",
        "smiles": "O=c1c(=O)c2cccc3cccc1c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylblasticidin S",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylblasticidin S",
            "KEGG: C02808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.24,
        "deltagerr": 3.18,
        "formula": "C19H28N8O6",
        "id": "cpd01817",
        "inchikey": "KKMQGSAQSNGBOY-GVLGWVKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Acetylblasticidin S",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.46;1:16:3.04;1:24:15.43",
        "pkb": "1:9:4.23;1:27:-1.31;1:33:12.16",
        "smiles": "CC(=O)NC(CCN(C)C(N)=[NH2+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albendazole S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: ALBENDAZOLE-S-OXIDE; Albendazole S-oxide; albendazole s-oxide",
            "KEGG: C02809",
            "MetaCyc: ALBENDAZOLE-S-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O3S",
        "id": "cpd01818",
        "inchikey": "VXTGHWHFYNYFFV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Albendazole S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.26;1:11:17.09;1:15:13.93",
        "pkb": "1:7:3.58;1:14:-9.64;1:15:-1.84",
        "smiles": "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alditol 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alditol 6-phosphate; Hexitol 1-phosphate",
            "KEGG: C02810"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -437.94,
        "deltagerr": 0.91,
        "formula": "C6H13O9P",
        "id": "cpd01819",
        "inchikey": "GACTWZZMVMUKNG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Alditol 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.59;1:6:13.40;1:8:15.87;1:10:14.25;1:12:15.08;1:14:1.49;1:15:6.52",
        "pkb": "1:4:-3.64;1:6:-3.64;1:8:-3.54;1:10:-3.52;1:12:-2.97",
        "smiles": "O=P([O-])([O-])OCC(O)C(O)C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhydrotetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide; Anhydrotetracycline; anhydrooxytetracycline; anhydrotetracycline",
            "KEGG: C02811",
            "MetaCyc: ANHYDROTETRACYCLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -179.0,
        "deltagerr": 4.47,
        "formula": "C22H22N2O7",
        "id": "cpd01820",
        "inchikey": "CXCVEERYMJZMMM-DOCRCCHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Anhydrotetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.04;1:16:3.33;1:24:8.40;1:25:15.81;1:31:9.42",
        "pkb": "1:7:-4.58;1:10:7.79;1:12:-8.60;1:16:-6.44;1:24:-5.76;1:26:-1.86;1:31:-6.06",
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ascorbate 2-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ascorbate 2-sulfate",
            "KEGG: C02812"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -318.11,
        "deltagerr": 1.38,
        "formula": "C6H7O9S",
        "id": "cpd01821",
        "inchikey": "XDBMXUKHMOFBPJ-URVZRBSTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Ascorbate 2-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.35;1:6:7.61;1:11:-2.19;1:15:13.24;1:16:15.86",
        "pkb": "1:6:-6.30;1:8:-7.60;1:15:-3.56;1:16:-2.98",
        "smiles": "O=C1O[C@H](C(O)CO)C(O)=C1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4-Benzenetriol; 1,2,4-Trihydroxybenzene; 1,2,4-benzenetriol; 1,2,4-trihydroxybenzene; 4-hydroxycatechol; Benzene-1,2,4-triol; Hydroxyhydroquinone; Hydroxyquinol; benzene-1,2,4-triol; hydroxyhydroquinone; hydroxyquinol",
            "AlgaGEM: S_Benzene_45_1_44_2_44_4_45_triol_c",
            "AraGEM: S_Benzene_45_1_44_2_44_4_45_triol_c",
            "KEGG: C02814",
            "Maize_C4GEM: S_Benzene_45_1_44_2_44_4_45_triol_c",
            "MetaCyc: CPD-8130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.31,
        "deltagerr": 1.52,
        "formula": "C6H6O3",
        "id": "cpd01822",
        "inchikey": "GGNQRNBDZQJCCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Hydroxyquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.39;1:6:14.16;1:9:10.99",
        "pkb": "1:4:-6.00;1:6:-6.22;1:9:-5.59",
        "smiles": "Oc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlordecone alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlordecone alcohol; chlordecone alcohol",
            "KEGG: C02817",
            "MetaCyc: CHLORDECONE-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H2Cl10O",
        "id": "cpd01823",
        "inchikey": "MBEIHNKADVMCJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Chlordecone alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:12.69",
        "pkb": "1:20:-3.81",
        "smiles": "OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortell",
        "abstract_compound": null,
        "aliases": [
            "Name: Cortell; Cortisol 21-acetate; Hydrocortisone acetate; cortisol 21-acetate",
            "KEGG: C02821",
            "MetaCyc: CPD-417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -168.23,
        "deltagerr": 6.84,
        "formula": "C23H32O6",
        "id": "cpd01824",
        "inchikey": "ALEXXDVDDISNDU-JZYPGELDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Cortell",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.61;1:14:16.27;1:16:14.88;1:18:18.54",
        "pkb": "1:10:-3.84;1:15:-8.64;1:16:-2.85;1:27:-7.00;1:29:-4.83",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortisol 21-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cortisol 21-sulfate; cortisol 21-sulfate",
            "KEGG: C02822",
            "MetaCyc: CPD-517"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -245.28,
        "deltagerr": 6.86,
        "formula": "C21H29O8S",
        "id": "cpd01825",
        "inchikey": "JOVLCJDINAUYJW-OXPLYMOZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "Cortisol 21-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.61;1:14:15.98;1:16:14.86;1:18:18.53;1:26:-1.63",
        "pkb": "1:10:-3.84;1:15:-8.60;1:16:-2.85;1:30:-4.84",
        "smiles": "CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicopac",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanocob(III)alamin; Cyanocobalamin; Dicopac; Vitamin B12 complex; alphamine; crystamine; cyanocob(III)alamin; cyanocobalamin; cyanoject; cyomin; cytamen; hydrobexan; rubesol; rubramin",
            "EcoCyc: CPD-315",
            "KEGG: C02823",
            "MetaCyc: CPD-315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C63H88CoN14O14P",
        "id": "cpd01826",
        "inchikey": "RMRCNWBMXRMIRW-WZHZPDAFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1354.0,
        "name": "Dicopac",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.59;1:76:15.25;1:86:14.48;1:89:1.82",
        "pkb": "1:2:6.92;1:4:7.77;1:5:8.66;1:6:5.94;1:72:-3.87;1:86:-2.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-3]753(C#N)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cylamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexylamide sulfate; Cyclohexylsulfamate; Cyclohexylsulfamic acid; Cylamic acid; cyclohexylsulfamate",
            "KEGG: C02824",
            "MetaCyc: CPD-1124"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.51,
        "deltagerr": 1.54,
        "formula": "C6H12NO3S",
        "id": "cpd01827",
        "inchikey": "HCAJEUSONLESMK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Cylamic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.06;1:8:-0.83",
        "pkb": "1:8:-9.72",
        "smiles": "O=S(=O)([O-])NC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cypridina luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cypridina luciferin; cypridina luciferin",
            "KEGG: C02825",
            "MetaCyc: CYPRIDINA-LUCIFERIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 112.62,
        "deltagerr": 3.3,
        "formula": "C22H28N7O",
        "id": "cpd01828",
        "inchikey": "ZWPWSXGBDMGKKS-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Cypridina luciferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:11.03;1:18:17.07",
        "pkb": "1:3:-5.04;1:7:0.44;1:27:-0.71;1:30:12.00",
        "smiles": "CC[C@H](C)c1nc2c(CCCNC(N)=[NH2+])[nH]c(-c3c[nH]c4ccccc34)cn-2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucose 6-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucose 6-sulfate; D-glucose 6-sulfate",
            "KEGG: C02827",
            "MetaCyc: CPD-544"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -332.78,
        "deltagerr": 1.65,
        "formula": "C6H11O9S",
        "id": "cpd01829",
        "inchikey": "OKUVUONOJCDUJY-VFUOTHLCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Glucose 6-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-1.99;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.61",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Phe-Pro-Arg-CH2Cl",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Phe-Pro-Arg-CH2Cl",
            "KEGG: C02828"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 294.52,
        "deltagerr": 2.4,
        "formula": "C21H33ClN6O3",
        "id": "cpd01830",
        "inchikey": "KWPACVJPAFGBEQ-BRWVUGGUSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "D-Phe-Pro-Arg-CH2Cl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.80;1:22:15.77",
        "pkb": "1:15:-5.14;1:16:7.68;1:18:-3.28;1:28:-0.74;1:31:11.88",
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "imzac",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Imidazoleacetate; 4-imidazoleacetate; Imidazole-4-acetate; Imidazoleacetic acid; imidazole-4-acetate; imidazoleacetic acid",
            "AraCyc: 4-IMIDAZOLEACETATE",
            "BiGG: im4ac",
            "BrachyCyc: 4-IMIDAZOLEACETATE",
            "KEGG: C02835",
            "MetaCyc: 4-IMIDAZOLEACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.15,
        "deltagerr": 0.91,
        "formula": "C5H5N2O2",
        "id": "cpd01831",
        "inchikey": "PRJKNHOMHKJCEJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "4-Imidazoleacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.53;1:7:13.14",
        "pkb": "1:9:6.60",
        "smiles": "O=C([O-])Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Lysine 1,6-lactam",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Aminohexano-6-lactam; (S)-2-aminohexano-6-lactam; L-2-Amino-hexano-6-lactam; L-2-Aminohexano-6-lactam; L-2-amino-hexano-6-lactam; L-Lysine 1,6-lactam; L-alpha-Aminocaprolactam; L-lysine 1,6-lactam",
            "KEGG: C02837",
            "MetaCyc: L-2-AMINO-HEXANO-6-LACTAM"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 92.76,
        "deltagerr": 1.07,
        "formula": "C6H13N2O",
        "id": "cpd01832",
        "inchikey": "BOWUOGIPSRVRSJ-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "L-Lysine 1,6-lactam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.64",
        "pkb": "1:4:8.44;1:6:-3.79",
        "smiles": "[NH3+][C@H]1CCCCNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Octanoylcarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-carboxylato-2-octanoyloxy-propyl)-trimethyl-ammonium; L-Octanoylcarnitine; L-octanoylcarnitine; O-octanoyl-L-carnitine",
            "KEGG: C02838",
            "MetaCyc: L-OCTANOYLCARNITINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.56,
        "deltagerr": 2.15,
        "formula": "C15H29NO4",
        "id": "cpd01833",
        "inchikey": "CXTATJFJDMJMIY-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "L-Octanoylcarnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.22",
        "pkb": "1:9:-7.06",
        "smiles": "CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MEK",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Butanone; 2-butanone; Butan-2-one; Ethyl methyl ketone; MEK; Methyl ethyl ketone; butan-2-one; butanone; ethylmethylketone; methyl ethyl ketone; methylethylketone",
            "AraCyc: MEK",
            "CornCyc: MEK",
            "KEGG: C02845",
            "MetaCyc: MEK",
            "PlantCyc: MEK"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.33,
        "deltagerr": 0.31,
        "formula": "C4H8O",
        "id": "cpd01834",
        "inchikey": "ZWEHNKRNPOVVGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "MEK",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.68",
        "pkb": "1:4:-7.26",
        "smiles": "CCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dimethylaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethylaminobenzene; N,N-Dimethylaniline; N,N-Dimethylbenzenamine; N,N-dimethylaniline",
            "AraCyc: NN-DIMETHYLANILINE",
            "BrachyCyc: NN-DIMETHYLANILINE",
            "ChlamyCyc: NN-DIMETHYLANILINE",
            "KEGG: C02846",
            "MetaCyc: NN-DIMETHYLANILINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.3,
        "deltagerr": 1.84,
        "formula": "C8H11N",
        "id": "cpd01835",
        "inchikey": "JLTDJTHDQAWBAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "N,N-Dimethylaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:5.02",
        "smiles": "CN(C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Ethylglycocyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Ethylglycocyamine",
            "KEGG: C02852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -158.69,
        "deltagerr": 3.3,
        "formula": "C8H17NO5",
        "id": "cpd01836",
        "inchikey": "CTNBESGEKMCKRZ-AACCOFLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "N-Ethylglycocyamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.04;1:6:14.19;1:8:13.33;1:10:12.54;1:12:15.86",
        "pkb": "1:4:-3.66;1:6:-3.64;1:8:-3.59;1:10:-3.52;1:11:6.62;1:12:-2.97",
        "smiles": "CC/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Furfurylformamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Furfurylformamide",
            "KEGG: C02854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.05,
        "deltagerr": 1.5,
        "formula": "C6H7NO2",
        "id": "cpd01837",
        "inchikey": "RAZUCHVCRRKTKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "N-Furfurylformamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.64",
        "pkb": "1:5:-2.97;1:9:-1.35",
        "smiles": "O=CNCc1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Phospho-D-lombricine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Phospho-D-lombricine",
            "KEGG: C02855"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -504.31,
        "deltagerr": 1.87,
        "formula": "C6H14N4O9P2",
        "id": "cpd01838",
        "inchikey": "QOYUHKALUMVCHB-SCSAIBSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "N-Phospho-D-lombricine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.58;1:10:17.02;1:13:-1.01;1:14:3.75;1:20:2.28",
        "pkb": "1:11:12.82;1:13:-8.31;1:19:9.34",
        "smiles": "[NH2+]=C(NCCOP(=O)([O-])OC[C@@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3'-Acetylapramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N3'-Acetylapramycin",
            "KEGG: C02856"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -371.72,
        "deltagerr": 4.83,
        "formula": "C23H47N5O12",
        "id": "cpd01839",
        "inchikey": "WPYGZUFJDVMACM-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "N3'-Acetylapramycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.52;1:26:12.98;1:29:12.26;1:35:14.33",
        "pkb": "1:9:-3.52;1:13:8.04;1:15:8.93;1:26:-3.62;1:29:-3.94;1:35:-3.51;1:36:9.41;1:39:8.51",
        "smiles": "C[NH2+]C1C(OC2OC(CO)C([NH3+])C(O)C2O)OC2CC([NH3+])C(OC3C(NC(C)=O)CC([NH3+])C(O)C3O)OC2C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Butanoylcarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Butanoylcarnitine",
            "KEGG: C02862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.04,
        "deltagerr": 2.06,
        "formula": "C11H21NO4",
        "id": "cpd01840",
        "inchikey": "QWYFHHGCZUCMBN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "O-Butanoylcarnitine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:4.27",
        "pkb": "1:9:-7.06",
        "smiles": "CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Demethylpuromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-N-[5-[(6-dimethylamino-9H-purin-9-yl)]-4-hydroxy-2- (hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-hydroxyphenyl)- propanamid; O-Demethylpuromycin; O-demethylpuromycin",
            "KEGG: C02864",
            "MetaCyc: O-DEMETHYLPUROMYCIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -28.42,
        "deltagerr": 3.42,
        "formula": "C21H28N7O5",
        "id": "cpd01841",
        "inchikey": "NVZJDPXVSWFFJJ-CDEYJOOMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "O-Demethylpuromycin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.11;1:20:14.65;1:21:12.47;1:32:9.52",
        "pkb": "1:6:-7.62;1:9:-1.12;1:13:-3.69;1:15:3.65;1:20:-2.97;1:32:-5.96;1:33:8.02",
        "smiles": "CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)C([NH3+])Cc2ccc(O)cc2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Sinapoylglucarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-[4-(2-carboxyvinyl)-2,6-dimethoxy-phenoxy]-2,3,4,5- tetrahydroxy-6-oxo-hexanoic acid; O-Sinapoylglucarate; O-sinapoylglucarate",
            "KEGG: C02866",
            "MetaCyc: O-SINAPOYLGLUCARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -253.83,
        "deltagerr": 1.96,
        "formula": "C17H18O12",
        "id": "cpd01842",
        "inchikey": "XQQYFEOTBHJJDK-GRRSETRSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "O-Sinapoylglucarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.52;1:19:9.29;1:20:14.96;1:21:12.71;1:22:13.62;1:23:3.41;1:25:2.67",
        "pkb": "1:19:-5.42;1:20:-3.73;1:21:-3.75;1:22:-4.25",
        "smiles": "COc1cc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lecanoric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Lecanoric acid; O-orsellinate depside; Orsellinate depside; lecanorate; lecanoric acid; orsellinate depside",
            "KEGG: C02868",
            "MetaCyc: ORSELDEP-CPD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.59,
        "deltagerr": 2.02,
        "formula": "C16H13O7",
        "id": "cpd01843",
        "inchikey": "HEMSJKZDHNSSEW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Lecanoric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.50;1:15:8.65;1:20:12.25;1:22:2.84",
        "pkb": "1:6:-7.11;1:10:-4.01;1:15:-5.77;1:20:-6.36",
        "smiles": "Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppap",
        "abstract_compound": null,
        "aliases": [
            "Name: Propanoyl phosphate; Propionyl phosphate; propanoyl phosphate; propanoyl-P; propionyl-P; propionyl-phosphate",
            "BiGG: ppap",
            "ChlamyCyc: PROPIONYL-P",
            "EcoCyc: PROPIONYL-P",
            "KEGG: C02876",
            "MetaCyc: PROPIONYL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -238.86,
        "deltagerr": 0.34,
        "formula": "C3H5O5P",
        "id": "cpd01844",
        "inchikey": "FMNMEQSRDWIBFO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Propionyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.23;1:4:6.27",
        "pkb": "1:8:-7.42",
        "smiles": "CCC(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protochlorophyllide",
        "abstract_compound": null,
        "aliases": [
            "Name: Protochlorophyllide; Protochlorophyllide a",
            "AlgaGEM: S_Protochlorophyllide_c",
            "AraGEM: S_Protochlorophyllide_c",
            "BiGG: pchlld",
            "KEGG: C02880",
            "Maize_C4GEM: S_Protochlorophyllide_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H31MgN4O5",
        "id": "cpd01845",
        "inchikey": "QBPCOMNNISRCTC-KKNVGXODSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Protochlorophyllide",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.90;1:40:12.76",
        "pkb": "1:9:2.52;1:19:3.16;1:41:-8.35;1:43:-7.23",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)C(C)=C3CCC(=O)[O-])[C@@H](C(=O)OC)C5=O)C(CC)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribose triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribose 5-triphosphate; Ribose triphosphate; ribose triphosphate",
            "EcoCyc: RIBOSE-TRIPHOSPHATE",
            "KEGG: C02884",
            "MetaCyc: RIBOSE-TRIPHOSPHATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -810.12,
        "deltagerr": 1.34,
        "formula": "C5H10O14P3",
        "id": "cpd01847",
        "inchikey": "ZJJBHGDNOZLBIL-OGJMQGSBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Ribose triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.91;1:9:14.30;1:11:11.31;1:13:3.30;1:17:0.90;1:20:2.53;1:21:7.42",
        "pkb": "1:4:-4.39;1:6:-3.68;1:9:-3.94;1:11:-4.39",
        "smiles": "O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Hexyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Hexyl-L-glutathione; S-Hexyl-glutathione; S-hexyl glutathione; S-hexylglutathione",
            "EcoCyc: CPD0-1455",
            "KEGG: C02886",
            "MetaCyc: CPD0-1455"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.81,
        "deltagerr": 1.36,
        "formula": "C16H28N3O6S",
        "id": "cpd01848",
        "inchikey": "HXJDWCWJDCOHDG-RYUDHWBXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "S-Hexyl-glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:3.76;1:6:14.71;1:22:12.63;1:25:1.81",
        "pkb": "1:12:-1.83;1:18:9.31",
        "smiles": "CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinapoyl malate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sinapoyl malate; Sinapoyl-(S)-malate; sinapoyl-(S)-malate",
            "AraCyc: SINAPOYL-S-MALATE",
            "BrachyCyc: SINAPOYL-S-MALATE",
            "CornCyc: SINAPOYL-S-MALATE",
            "KEGG: C02887",
            "MetaCyc: SINAPOYL-S-MALATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -172.22,
        "deltagerr": 1.92,
        "formula": "C15H14O9",
        "id": "cpd01849",
        "inchikey": "SVOZVFTXNDIEBH-NWALNABHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Sinapoyl malate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.29;1:21:2.83;1:23:4.89",
        "pkb": "1:7:-4.60;1:9:-5.42;1:10:-5.22;1:16:-6.86",
        "smiles": "COc1cc(/C=C/C(=O)[O-])cc(OC)c1OC(=O)[C@@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Sorbose 1P",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Sorbose 1-phosphate; L-Sorbose 1P; L-sorbose 1-P; L-sorbose 1-phosphate; L-sorbose-1-phosphate; L-xylo-Hexulose 1-phosphate; Sorbose 1-phosphate; keto-L-sorbose 1-P; keto-L-sorbose 1-phosphate",
            "AlgaGEM: S_Sorbose_32_1_45_phosphate_c",
            "KEGG: C02888",
            "MetaCyc: CPD-531; L-sorbose-1-phosphate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.84,
        "deltagerr": 0.29,
        "formula": "C6H11O9P",
        "id": "cpd01850",
        "inchikey": "ZKLLSNQJRLJIGT-OTWZMJIISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "L-Sorbose 1P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.17;1:6:14.64;1:7:16.62;1:10:13.36;1:12:15.72;1:14:1.18;1:16:6.21",
        "pkb": "1:4:-3.99;1:6:-3.68;1:10:-3.52;1:12:-2.97",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydropalmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Tetrahydropalmatine; (S)-tetrahydropalmatine; Tetrahydropalmatine; tetrahydropalmatine",
            "KEGG: C02890",
            "MetaCyc: TETRAHYDROPALMATINE",
            "PlantCyc: TETRAHYDROPALMATINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.12,
        "deltagerr": 5.23,
        "formula": "C21H25NO4",
        "id": "cpd01851",
        "inchikey": "AEQDJSLRWYMAQI-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Tetrahydropalmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:5.34;1:16:-6.13;1:19:-4.80;1:22:-5.66;1:24:-5.26",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiamin acetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetate; Thiamin acetic acid; Thiamine acetic acid; thiamin acetate; thiamine acetate; thiamine acetic acid",
            "KEGG: C02892",
            "MetaCyc: CPD-7101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.96,
        "deltagerr": 2.56,
        "formula": "C12H14N4O2S",
        "id": "cpd01852",
        "inchikey": "QNGQHEBFAUOYHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Thiamin acetic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:17.97;1:18:3.45",
        "pkb": "1:1:-1.15;1:3:5.54;1:7:-6.03",
        "smiles": "Cc1ncc(C[n+]2csc(CC(=O)[O-])c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Unsaturated alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Unsaturated alcohol",
            "KEGG: C02893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.95,
        "deltagerr": 0.56,
        "formula": "C6H12O",
        "id": "cpd01853",
        "inchikey": "ACIAHEMYLLBZOI-ZZXKWVIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Unsaturated alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.97",
        "pkb": "1:7:-1.94",
        "smiles": "C/C=C(\\CC)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Watasenia luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Watasenia luciferin; [4-[[8-benzyl-3-oxo-6-(4-sulfooxyphenyl)-7H-imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] hydrogen sulfate; alpha-luciferin; coelenterazine disulfonate; watasenia luciferin",
            "KEGG: C02894",
            "MetaCyc: LUCIFERIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -164.85,
        "deltagerr": 3.51,
        "formula": "C26H19N3O9S2",
        "id": "cpd01854",
        "inchikey": "PTGHKNQEZNRQKY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "Watasenia luciferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.39;1:24:-1.87;1:38:-2.46",
        "pkb": "1:5:-5.15;1:25:-0.78",
        "smiles": "O=c1c(Cc2ccc(OS(=O)(=O)[O-])cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(OS(=O)(=O)[O-])cc3)cn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xylitol 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Xylitol 5-phosphate; Xylitol 5-phosphate; xylitol 5-phosphate",
            "KEGG: C02895",
            "MetaCyc: CPD-496"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -284.85,
        "deltagerr": 0.33,
        "formula": "C5H11O8P",
        "id": "cpd01855",
        "inchikey": "VJDOAZKNBQCAGE-VPENINKCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Xylitol 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.77;1:6:13.78;1:8:15.82;1:10:14.83;1:12:1.49;1:13:6.52",
        "pkb": "1:4:-3.63;1:6:-3.54;1:8:-3.52;1:10:-2.97",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cyclopiazonate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Cyclopiazonate; beta-Cyclopiazonic acid; beta-cyclopiazonate; beta-cyclopiazonic acid",
            "KEGG: C02899",
            "MetaCyc: BETA-CYCLOPIAZONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 199.21,
        "deltagerr": 1.98,
        "formula": "C20H21N2O3",
        "id": "cpd01856",
        "inchikey": "HLDTVPRYVAHRIQ-BQGMYUGNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "beta-Cyclopiazonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.58;1:11:13.26;1:15:15.90;1:18:3.91",
        "pkb": "1:18:-6.86;1:23:-1.69",
        "smiles": "CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)/C(=C(/C)[O-])C3=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Menthane-3,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3,8-p-Menthanediol; 2-(1-hydroxy-1-methyl-ethyl)-5-methyl-cyclohexan-1-ol; cyclohexanemethanol, 2-hydroxy-alpha,alpha,4-trimethyl-, (1- alpha,2-beta,4-beta); cyclohexanemethanol, 2-hydroxy-alpha,alpha,4-trimethyl-, (1R,2R, 4E)-rel; menthoglycol; p-Menthane-3,8-diol; p-menthane-3,8-diol; para-menthane-3,8-diol",
            "KEGG: C02904",
            "MetaCyc: PARA-MENTHANE-38-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.77,
        "deltagerr": 1.11,
        "formula": "C10H20O2",
        "id": "cpd01857",
        "inchikey": "LMXFTMYMHGYJEI-WGTSGOJVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "p-Menthane-3,8-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.32;1:9:14.61",
        "pkb": "1:5:-2.80;1:9:-2.86",
        "smiles": "C[C@@H]1CC[C@H](C(C)(C)O)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ampelopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Ampelopsin; (+)-Dihydromyricetin; (+)-ampelopsin; (+)-dihydromyricetin; Ampelopsin; Dihydromyricetin; ampelopsin; dihydromyricetin",
            "AraCyc: CPD-7087",
            "BrachyCyc: CPD-7087",
            "ChlamyCyc: CPD-7087",
            "KEGG: C02906",
            "MetaCyc: CPD-7087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.58,
        "deltagerr": 3.63,
        "formula": "C15H12O8",
        "id": "cpd01858",
        "inchikey": "KJXSIXMJHKAJOD-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Ampelopsin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.48;1:14:7.72;1:15:12.35;1:21:8.75;1:22:11.02;1:23:14.62",
        "pkb": "1:3:-4.97;1:12:-5.08;1:14:-6.39;1:15:-4.05;1:21:-6.01;1:22:-6.01;1:23:-6.61",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-Naphthyl)methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-Naphthyl)methanol; 2-Hydroxymethylnaphthalene; 2-Naphthalenemethanol",
            "AlgaGEM: S__40_2_45_Naphthyl_41_methanol_c",
            "AraGEM: S__40_2_45_Naphthyl_41_methanol_c",
            "KEGG: C02909",
            "Maize_C4GEM: S__40_2_45_Naphthyl_41_methanol_c",
            "TS_Athaliana: met214_c; met214_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.36,
        "deltagerr": 1.38,
        "formula": "C11H10O",
        "id": "cpd01859",
        "inchikey": "MFGWMAAZYZSWMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "(2-Naphthyl)methanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.96",
        "pkb": "1:12:-2.82",
        "smiles": "OCc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Hydroxyglutarate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O5",
        "id": "cpd01860",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "(R)-Hydroxyglutarate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "12ppd-R",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1,2-Propanediol; (R)-Propane-1,2-diol; (R)-Propylene glycol; (R)-propane-1,2-diol; D-1,2-propanediol",
            "BiGG: 12ppd__R",
            "EcoCyc: CPD-8891",
            "KEGG: C02912",
            "MetaCyc: CPD-8891",
            "iAF1260: 12ppd-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.42,
        "deltagerr": 0.24,
        "formula": "C3H8O2",
        "id": "cpd01861",
        "inchikey": "DNIAPMSPPWPWGF-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "(R)-1,2-Propanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.00;1:5:14.47",
        "pkb": "1:4:-2.86;1:5:-2.93",
        "smiles": "C[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-O-Sulfolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(sulfooxy)propanoate; (2S)-2-(sulfooxy)propanoic acid; (S)-2-(sulfonatooxy)propanoate; (S)-2-O-Sulfolactate; (S)-2-O-sulfolactate; (S)-2-O-sulfonatolactate",
            "KEGG: C02914",
            "MetaCyc: CPD-542"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -237.67,
        "deltagerr": 0.73,
        "formula": "C3H4O6S",
        "id": "cpd01862",
        "inchikey": "CSRZVBCXQYEYKY-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(S)-2-O-Sulfolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.76;1:8:-2.23",
        "pkb": "",
        "smiles": "C[C@H](OS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-N-Methylcanadine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-N-Methylcanadine; (S)-N-methylcanadine; (S)-cis-N-Methylcanadine; (S)-n-methylcanadine",
            "KEGG: C02915",
            "MetaCyc: S-N-METHYLCANADINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24NO4",
        "id": "cpd01863",
        "inchikey": "IPABSWBNWMXCHM-LBOXEOMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "(S)-N-Methylcanadine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.74;1:7:18.32",
        "pkb": "1:17:-5.80;1:20:-5.28;1:23:-4.85;1:24:-4.37",
        "smiles": "COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Norlaudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Norlaudanosoline; (S)-Tetrahydropapaveroline; (S)-norlaudanosoline; (S)-tetrahydropapaveroline; S-norlaudanosoline",
            "KEGG: C02916",
            "MetaCyc: S-NORLAUDANOSOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 46.45,
        "deltagerr": 3.27,
        "formula": "C16H18NO4",
        "id": "cpd01864",
        "inchikey": "ABXZOXDTHTTZJW-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "(S)-Norlaudanosoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.56;1:16:8.48;1:20:9.83;1:21:13.16",
        "pkb": "1:6:9.24;1:13:-6.27;1:16:-6.29;1:20:-6.29;1:21:-6.26",
        "smiles": "Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1mncam",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylnicotinamide; 1-methylnicotinamide; N(1)-Methylnicotinamide",
            "BiGG: 1mncam",
            "KEGG: C02918",
            "MetaCyc: CPD-396",
            "iMM904: 1mncam"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 86.84,
        "deltagerr": 1.27,
        "formula": "C7H9N2O",
        "id": "cpd01866",
        "inchikey": "LDHMAVIPBRSVRG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "1-Methylnicotinamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.24",
        "pkb": "1:8:-1.53",
        "smiles": "C[n+]1cccc(C(N)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Sinapoyl-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Sinapoyl-D-glucose; 1-sinapoyl-D-glucose; 4-O-beta-D-Glucosyl-sinapate",
            "KEGG: C02919",
            "MetaCyc: 1-SINAPOYL-D-GLUCOSE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.82,
        "deltagerr": 2.6,
        "formula": "C17H21O10",
        "id": "cpd01867",
        "inchikey": "KKLWTTVTWMTNBP-KYXYLJOWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "1-Sinapoyl-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.20;1:22:14.42;1:24:13.20;1:25:15.03;1:26:3.27",
        "pkb": "1:6:-4.76;1:8:-5.30;1:13:-4.19;1:18:-3.95;1:22:-3.68;1:24:-3.65;1:25:-2.98",
        "smiles": "COc1cc(/C=C/C(=O)[O-])cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroformononetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroformononetin; 2'-Hydroxyformononetin; 2-hydroxyformononetin",
            "AraCyc: 2-HYDROXYFORMONONETIN",
            "ChlamyCyc: 2-HYDROXYFORMONONETIN",
            "CornCyc: 2-HYDROXYFORMONONETIN",
            "KEGG: C02920",
            "MetaCyc: 2-HYDROXYFORMONONETIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.69,
        "deltagerr": 2.52,
        "formula": "C16H11O5",
        "id": "cpd01868",
        "inchikey": "XKHHKXCBFHUOHM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "2'-Hydroformononetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:6.47;1:21:8.59",
        "pkb": "1:8:-8.22;1:9:-5.48;1:17:-4.72;1:20:-7.99;1:21:-5.87",
        "smiles": "COc1ccc(-c2coc3cc([O-])ccc3c2=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxyisoflavone",
            "KEGG: C02921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.08,
        "deltagerr": 2.17,
        "formula": "C15H10O3",
        "id": "cpd01869",
        "inchikey": "SZYDLZMCCKYZBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2'-Hydroxyisoflavone",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.67",
        "pkb": "1:8:-8.22;1:9:-5.33;1:11:-6.11",
        "smiles": "O=c1c(-c2ccccc2O)coc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-O-Methyllicodione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-O-Methyllicodione; 2'-O-methyllicodione",
            "KEGG: C02922",
            "MetaCyc: CPD-4302",
            "PlantCyc: CPD-4302",
            "SoyCyc: CPD-4302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.87,
        "deltagerr": 2.01,
        "formula": "C16H14O5",
        "id": "cpd01870",
        "inchikey": "DMOSJPZKOKLUKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "2'-O-Methyllicodione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.28;1:12:8.07;1:20:7.47",
        "pkb": "1:11:-4.88;1:12:-6.68;1:13:-8.32;1:14:-7.37;1:20:-6.93",
        "smiles": "COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mcat",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxytoluene; 2,3-dihydroxytoluene; 3-Methylcatechol; 3-methylcatechol",
            "AlgaGEM: S_2_44_3_45_Dihydroxytoluene_c",
            "BiGG: 3mcat",
            "EcoCyc: CPD-111",
            "KEGG: C02923",
            "MetaCyc: CPD-111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.59,
        "deltagerr": 1.03,
        "formula": "C7H8O2",
        "id": "cpd01871",
        "inchikey": "PGSWEKYNAOWQDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "3-Methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.04;1:8:9.59",
        "pkb": "1:4:-6.27;1:8:-6.29",
        "smiles": "Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimercaprol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dimercapto-1-propanol; 2,3-Mercaptopropanol; 2,3-dimercaptopropan-1-ol; British anti-lewisite; Dimercaprol",
            "CornCyc: 23-DIMERCAPTOPROPAN-1-OL",
            "EcoCyc: 23-DIMERCAPTOPROPAN-1-OL",
            "KEGG: C02924",
            "MetaCyc: 23-DIMERCAPTOPROPAN-1-OL",
            "PlantCyc: 23-DIMERCAPTOPROPAN-1-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.68,
        "deltagerr": 1.65,
        "formula": "C3H8OS2",
        "id": "cpd01872",
        "inchikey": "WQABCVAJNWAXTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Dimercaprol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.58;1:5:15.79;1:6:10.41",
        "pkb": "1:5:-2.76",
        "smiles": "OCC(S)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminobutan-4-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(3H)-furanone, 3-aminodihydro-; 2-Aminobutan-4-olide; 2-aminobutan-4-olide; Homoserine lactone; Hsl; alpha-amino-gamma-butyrolactone; homoserine lactone",
            "EcoCyc: HOMOSERINE-LACTONE",
            "KEGG: C02926",
            "MetaCyc: HOMOSERINE-LACTONE",
            "iAbaylyiv4: HOMOSERINE-LACTONE",
            "iMO1056: hsl"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 9.13,
        "deltagerr": 0.83,
        "formula": "C4H8NO2",
        "id": "cpd01873",
        "inchikey": "QJPWUUJVYOJNMH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "2-Aminobutan-4-olide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.55;1:7:7.33",
        "smiles": "[NH3+]C1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Caffeoylisocitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-Caffeoylisocitrate; 2-Caffeoylisocitrate; 2-caffeoylisocitrate",
            "KEGG: C02927",
            "MetaCyc: CPD-162"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -245.69,
        "deltagerr": 1.35,
        "formula": "C15H11O10",
        "id": "cpd01874",
        "inchikey": "KYSQDMNDMYECNZ-RQOWECAXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "2-Caffeoylisocitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.01;1:11:4.64;1:15:5.33;1:24:9.21;1:25:12.61",
        "pkb": "1:24:-6.30;1:25:-6.28",
        "smiles": "O=C([O-])CC(C(=O)[O-])C(OC(=O)/C=C\\c1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-D-xylonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-D-xylonate",
            "KEGG: C02928"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -155.87,
        "deltagerr": 0.26,
        "formula": "C5H7O6",
        "id": "cpd01875",
        "inchikey": "NKOHBIIOWAKHMF-GBXIJSLDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "2-Dehydro-D-xylonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.41;1:8:14.08;1:9:2.65;1:11:15.69",
        "pkb": "1:4:-4.06;1:8:-3.57;1:11:-2.98",
        "smiles": "O=C([O-])C(=O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyleneglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-CH2-glutarate; 2-Methyleneglutarate; 2-methyleneglutarate; alpha-Methylene glutarate; alpha-methylene glutarate",
            "KEGG: C02930",
            "MetaCyc: 2-CH2-GLUTARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.81,
        "deltagerr": 1.02,
        "formula": "C6H6O4",
        "id": "cpd01876",
        "inchikey": "CWNNYYIZGGDCHS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "2-Methyleneglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.77;1:10:4.56",
        "pkb": "",
        "smiles": "C=C(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxypyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxypyridine; 3,4-dihydroxypyridin; 3,4-dihydroxypyridine; 3-Hydroxy-4(1H)-pyridinone; 3-Hydroxy-4H-pyrid-4-one; 3-Hydroxypyridin-4(1H)-one; 3-hydroxy-4h-pyrid-4-one; 3-hydroxypyridine-4-one; pyridine-3,4-diol",
            "AraCyc: DIHYDROXYPIRIDIN-CPD",
            "CornCyc: DIHYDROXYPIRIDIN-CPD",
            "KEGG: C02932; C03927",
            "MetaCyc: 3-HYDROXY-4H-PYRID-4-ONE; DIHYDROXYPIRIDIN-CPD",
            "PlantCyc: DIHYDROXYPIRIDIN-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.41,
        "deltagerr": 0.87,
        "formula": "C5H5NO2",
        "id": "cpd01877",
        "inchikey": "ZCUUVWCJGRQCMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "3,4-Dihydroxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.03;1:6:8.83",
        "pkb": "1:4:-4.98;1:6:-6.16;1:8:3.64",
        "smiles": "Oc1ccncc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichlorocatechol; 3,5-dichloro-1,2-benzenediol; 3,5-dichloro-1,2-dihydroxybenzene; 3,5-dichlorocatechol; 3,5-dichloropyrocatechol",
            "AraCyc: 35-DICHLOROCATECHOL",
            "KEGG: C02933",
            "MetaCyc: 35-DICHLOROCATECHOL",
            "PoplarCyc: 35-DICHLOROCATECHOL",
            "SoyCyc: 35-DICHLOROCATECHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.79,
        "deltagerr": 1.03,
        "formula": "C6H4Cl2O2",
        "id": "cpd01878",
        "inchikey": "XSXYVLIPQMXCBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "3,5-Dichlorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.57;1:6:11.07",
        "pkb": "1:4:-7.35;1:6:-6.98",
        "smiles": "Oc1cc(Cl)cc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3dsphgn",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydro-D-sphinganine; 3-Dehydrosphinganine; 3-dehydro-D-sphinganine; 3-dehydrosphinganine; 3-dehydrosphinganine (C18); 3-ketodihydrosphingosine; KDHS",
            "AraCyc: DEHYDROSPHINGANINE",
            "BiGG: 3dsphgn",
            "BrachyCyc: DEHYDROSPHINGANINE",
            "KEGG: C02934",
            "MetaCyc: DEHYDROSPHINGANINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 320.44,
        "deltagerr": 1.33,
        "formula": "C18H38NO2",
        "id": "cpd01879",
        "inchikey": "KBUNOSOGGAARKZ-KRWDZBQOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "3-Dehydrosphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.85;1:11:14.96",
        "pkb": "1:6:-8.00;1:9:7.54;1:11:-2.81",
        "smiles": "CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Indoleacetaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-(1H-indol-3-yl)acetaldehyde oxime; (E)-(indol-3-yl)acetaldehyde oxime; (E)-3-indoleacetaldoxime; (E)-Indol-3-ylacetaldoxime; (E)-indol-3-ylacetaldoxime; (E)-indole-3-acetaldehyde oxime; (E)-indole-3-acetaldoxime; 3-Indoleacetaldoxime; Indole-3-acetaldehyde oxime; Indole-3-acetaldoxime",
            "AraCyc: INDOLE-3-ACETALDOXIME",
            "BrachyCyc: INDOLE-3-ACETALDOXIME",
            "CornCyc: INDOLE-3-ACETALDOXIME",
            "KEGG: C02937",
            "MetaCyc: INDOLE-3-ACETALDOXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.67,
        "deltagerr": 3.53,
        "formula": "C10H10N2O",
        "id": "cpd01880",
        "inchikey": "ZLIGRGHTISHYNH-WUXMJOGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "3-Indoleacetaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.20;1:13:10.43",
        "pkb": "1:12:3.04",
        "smiles": "O/N=C/Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ind3acnl",
        "abstract_compound": null,
        "aliases": [
            "Name: (Indol-3-yl)acetonitrile; (indole-3-yl)acetonitrile; 3-Indoleacetonitrile; 3-indoleacetonitrile; IAN; Indol-3-ylacetonitrile; Indole-3-acetonitrile; indole-3-acetonitrile; indole-3-ylacetonitrile",
            "AraCyc: INDOLEYL-CPD",
            "BiGG: ind3acnl",
            "BrachyCyc: INDOLEYL-CPD",
            "KEGG: C02938",
            "MetaCyc: INDOLEYL-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.77,
        "deltagerr": 5.16,
        "formula": "C10H8N2",
        "id": "cpd01881",
        "inchikey": "DMCPFOBLJMLSNX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "3-Indoleacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.14;1:10:13.74",
        "pkb": "",
        "smiles": "N#CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ivcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbutanoyl-CoA; 3-methylbutanoyl-CoA; 3-methylbutyryl-CoA; Isovaleryl-CoA; S-(3-methylbutanoate) coenzyme A; iso-valeryl-CoA; isovaleryl-CoA; isovaleryl-coenzyme A",
            "AraCyc: ISOVALERYL-COA",
            "BiGG: ivcoa",
            "BrachyCyc: ISOVALERYL-COA",
            "KEGG: C02939",
            "MetaCyc: ISOVALERYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -378.23,
        "deltagerr": 1.97,
        "formula": "C26H40N7O17P3S",
        "id": "cpd01882",
        "inchikey": "UYVZIWWBJMYRCD-ZMHDXICWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.0,
        "name": "Isovaleryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-5alpha-steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-5alpha-steroid",
            "KEGG: C02940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.98,
        "deltagerr": 7.26,
        "formula": "C19H30O",
        "id": "cpd01883",
        "inchikey": "VMNRNUNYBVFVQI-RLWQEURSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "3-Oxo-5alpha-steroid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-7.35",
        "smiles": "CC12CCCC1C1CC[C@H]3CC(=O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-delta1-steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-delta1-steroid",
            "KEGG: C02941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.03,
        "deltagerr": 7.13,
        "formula": "C19H28O",
        "id": "cpd01884",
        "inchikey": "LYQLGOGKDQKQAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "3-Oxo-delta1-steroid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-4.90",
        "smiles": "CC12CCCC1C1CCC3CC(=O)C=CC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-hydroxysteroid",
            "KEGG: C02942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.61,
        "deltagerr": 6.82,
        "formula": "C21H30O4",
        "id": "cpd01885",
        "inchikey": "OMFXVFTZEKFJBZ-ZSAGEMKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "3-Oxo-hydroxysteroid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:18.49;1:25:13.86",
        "pkb": "1:11:-0.26;1:22:-4.85;1:24:-7.96;1:25:-3.30",
        "smiles": "C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxoglycyrrhetinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxoglycyrrhetinate; 3-oxoglycyrrhetinate",
            "KEGG: C02943",
            "MetaCyc: 3-OXOGLYCYRRHETINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.04,
        "deltagerr": 12.64,
        "formula": "C30H43O4",
        "id": "cpd01886",
        "inchikey": "QGWDYPREORDRIT-RJHNPDHISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "3-Oxoglycyrrhetinate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.62;1:33:4.44",
        "pkb": "1:12:-5.10;1:26:-7.47",
        "smiles": "CC1(C)C(=O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C12:1(C3)-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-Dodec-3-enoyl-CoA; (3Z)-Dodecenoyl-CoA; (3Z)-dodec-3-enoyl-CoA; (3Z)-dodecenoyl-CoA; 12:1 cis-3; 12:1(n-9); 3-cis-Dodecenoyl coenzyme A; 3-cis-Dodecenoyl-CoA; 3-cis-dodecenoyl-CoA; cis-3-dodecenoyl-CoA",
            "AraCyc: CPD-7221",
            "BrachyCyc: CPD-7221",
            "ChlamyCyc: CPD-7221",
            "KEGG: C02944",
            "MetaCyc: CPD-7221"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -747.27,
        "deltagerr": 3.74,
        "formula": "C33H52N7O17P3S",
        "id": "cpd01887",
        "inchikey": "XEMIVMKTVGRFTD-QXMHVHEDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 944.0,
        "name": "(3Z)-Dodecenoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxysteroid",
            "KEGG: C02945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.54,
        "deltagerr": 7.26,
        "formula": "C19H32O",
        "id": "cpd01888",
        "inchikey": "DJTOLSNIKJIDFF-WUPSSNNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "3beta-Hydroxysteroid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.30",
        "pkb": "1:17:-1.36",
        "smiles": "CC12CCCC1C1CCC3C[C@@H](O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4aabutn",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetamidobutanoate; 4-acetamidobutanoate; N-acetyl-4-aminobutyrate; N-acetyl-gamma-aminobutyrate; N4-Acetylaminobutanoate",
            "AraCyc: CPD-35",
            "BiGG: 4aabutn",
            "ChlamyCyc: CPD-35",
            "KEGG: C02946",
            "MetaCyc: CPD-35"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -17.89,
        "deltagerr": 0.46,
        "formula": "C6H10NO3",
        "id": "cpd01889",
        "inchikey": "UZTFMUBKZQVKLK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "4-Acetamidobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.49;1:6:15.84",
        "pkb": "1:10:-1.42",
        "smiles": "CC(=O)NCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Coumaroylshikimate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Coumaroylshikimate; 4-coumaroylshikimate; trans-(p-coumaroyl)-shikimate; trans-5-O-(4-Coumaroyl)shikimate; trans-5-O-(4-coumaroyl)shikimate",
            "AraCyc: CPD-412",
            "BrachyCyc: CPD-412",
            "CornCyc: CPD-412",
            "KEGG: C02947",
            "MetaCyc: CPD-412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.49,
        "deltagerr": 1.85,
        "formula": "C16H15O7",
        "id": "cpd01890",
        "inchikey": "GVECSFFLZYNEBO-PDXJTRCTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "4-Coumaroylshikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.04;1:11:14.68;1:15:3.77;1:23:9.40",
        "pkb": "1:7:-3.62;1:11:-3.38;1:13:-6.82;1:23:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propioin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-hexanone; 4-Hydroxyhexan-3-one; 4-hydroxyhexan-3-one; Propioin",
            "KEGG: C02948",
            "MetaCyc: CPD-1132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.3,
        "deltagerr": 0.37,
        "formula": "C6H12O2",
        "id": "cpd01891",
        "inchikey": "SKCYVGUCBRYGTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Propioin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.42",
        "pkb": "1:4:-3.49;1:6:-7.94",
        "smiles": "CCC(=O)C(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hbcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxybenzoyl-CoA; 4-hydroxybenzoyl-CoA; p-hydroxybenzoyl-CoA",
            "AraCyc: CPD-201",
            "BiGG: 4hbzcoa",
            "BrachyCyc: CPD-201",
            "KEGG: C02949",
            "MetaCyc: CPD-201"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -437.87,
        "deltagerr": 1.99,
        "formula": "C28H36N7O18P3S",
        "id": "cpd01892",
        "inchikey": "LTVXPVBFJBTNIJ-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "4-Hydroxybenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:57:8.63",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:57:-6.04",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyxanthotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-9-methoxy-7H-furo[3,2-g]chromen-7-one; 5-Hydroxyxanthotoxin; 5-hydroxyxanthotoxin",
            "KEGG: C02951",
            "MetaCyc: CPD-15055",
            "PlantCyc: CPD-9809"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.75,
        "deltagerr": 3.24,
        "formula": "C12H7O5",
        "id": "cpd01893",
        "inchikey": "XPFCGZWOHNGDSP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "5-Hydroxyxanthotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:6.75",
        "pkb": "1:6:-5.07;1:11:-2.87;1:14:-7.03;1:17:-7.44",
        "smiles": "COc1c2occc2c([O-])c2ccc(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Oxo-1,2-campholide",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-5-Oxo-1,2-campholide; (+)-5-oxo-1,2-campholide; (-)-5-oxo-1,2-campholide; 1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione; 5-Oxo-1,2-campholide",
            "KEGG: C02952",
            "MetaCyc: +-5-oxo-1-2-campholide; --5-oxo-1-2-campholide; CPD-14063; CPD-865",
            "RiceCyc: CPD-865",
            "SorghumCyc: CPD-865"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.87,
        "deltagerr": 6.2,
        "formula": "C10H14O3",
        "id": "cpd01894",
        "inchikey": "UDJVKSCOEHSXBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "5-Oxo-1,2-campholide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.32",
        "pkb": "1:12:-7.65;1:13:-6.92",
        "smiles": "CC12CC(=O)C(CC(=O)O1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydrobiopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydrobiopterin; L-erythro-7,8-Dihydrobiopterin; L-erythro-7,8-dihydrobiopterin; L-erythro-q-dihydrobiopterin",
            "KEGG: C02953",
            "MetaCyc: CPD-14202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.72,
        "deltagerr": 2.6,
        "formula": "C9H13N5O3",
        "id": "cpd01895",
        "inchikey": "FEMXZDUTFRTWPE-DZSWIPIPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "7,8-Dihydrobiopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.60;1:7:18.30;1:10:7.62;1:12:17.53;1:15:13.02;1:16:15.27",
        "pkb": "1:4:-4.84;1:5:0.41;1:12:-1.58;1:15:-3.66;1:16:-3.06",
        "smiles": "C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6ampenc",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-APA; 6-Aminopenicillanate; 6-Aminopenicillanic acid; 6-aminopenicillanate",
            "BiGG: 6apa",
            "EcoCyc: 6-AMINOPENICILLANATE",
            "KEGG: C02954",
            "MetaCyc: 6-AMINOPENICILLANATE",
            "iYO844: 6ampenc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.18,
        "deltagerr": 1.69,
        "formula": "C8H12N2O3S",
        "id": "cpd01896",
        "inchikey": "NGHVIOIJCVXTGV-ALEPSDHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "6-Aminopenicillanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.43;1:11:3.42",
        "pkb": "1:13:7.40;1:14:-6.87",
        "smiles": "CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7beta-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 7beta-Hydroxysteroid",
            "KEGG: C02956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.54,
        "deltagerr": 7.26,
        "formula": "C19H32O",
        "id": "cpd01897",
        "inchikey": "GUCUXPJTVXMEKL-JHBQCQMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "7beta-Hydroxysteroid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-0.61",
        "smiles": "CC12CCCC1C1C(CC2)C2(C)CCCCC2C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Oxodeoxycoformycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Oxodeoxycoformycin",
            "KEGG: C02957"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 95.34,
        "deltagerr": 2.54,
        "formula": "C11H15N4O4",
        "id": "cpd01898",
        "inchikey": "PNAAOYLIDNSLKV-NBEYISGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "8-Oxodeoxycoformycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.41;1:16:19.70;1:18:13.89;1:19:14.79",
        "pkb": "1:6:7.23;1:7:-4.82;1:9:1.12;1:16:-9.61;1:18:-3.24;1:19:-2.98",
        "smiles": "O=C1CNC=[NH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceramide phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-502; Ceramide 1-phosphate; Ceramide phosphate; ceramide 1-phosphate",
            "AraCyc: CPD-502",
            "BiGG: crmp_hs",
            "BrachyCyc: CPD-502",
            "KEGG: C02960",
            "MetaCyc: CPD-502"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H35NO6PR",
        "id": "cpd01899",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Ceramide phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.10;1:6:14.15;1:14:1.35;1:15:6.54",
        "pkb": "1:6:-3.17;1:11:2.01",
        "smiles": "*C(=O)N[C@@H](COP(=O)([O-])[O-])[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytarabine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-D-arabinofuranosylcytosine; 4-amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone; Ara-C; Cytarabine; Cytosine arabinoside; Cytosine-1-beta-D-arabinofuranoside; arabinofuranosyl cytidine; cytarabine; cytosine-1-beta-D-arabinofuranoside",
            "KEGG: C02961",
            "MetaCyc: CPD-15099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.13,
        "deltagerr": 0.97,
        "formula": "C9H13N3O5",
        "id": "cpd01900",
        "inchikey": "UHDGCWIWMRVCDJ-CCXZUQQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Cytarabine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.55;1:14:13.93;1:16:14.79;1:17:19.22",
        "pkb": "1:3:-4.81;1:9:-3.79;1:10:4.19;1:14:-3.66;1:16:-2.98",
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all6p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Allose 6-phosphate; D-allose-6-P; D-allose-6-phosphate; aldehydo-D-allose 6-phosphate; aldehydo-D-allose-6-P",
            "BiGG: all6p",
            "EcoCyc: D-ALLOSE-6-PHOSPHATE",
            "KEGG: C02962",
            "MetaCyc: D-ALLOSE-6-PHOSPHATE",
            "iAF1260: all6p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.41,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd01901",
        "inchikey": "VFRROHXSMXFLSN-MOJAZDJTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Allose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucosyl-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O beta-D-glucopyranosyl-D-mannose; 4-O-beta-D-glucopyranosyl-D-mannopyranose; D-Glucosyl-D-mannose; D-glucosyl-D-mannose; beta-D-glucosyl-(1->4)-D-mannose; beta-D-glucosyl-(1->4)-beta-D-mannose",
            "BrachyCyc: CPD-221",
            "KEGG: C02964",
            "MetaCyc: CPD-221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd01902",
        "inchikey": "GUBGYTABKSRVRQ-LNCRCTFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "D-Glucosyl-D-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Hexose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Hexose 6-phosphate; D-hexose 6-phosphate",
            "AraCyc: D-HEXOSE-6-PHOSPHATE",
            "BrachyCyc: D-HEXOSE-6-PHOSPHATE",
            "ChlamyCyc: D-HEXOSE-6-PHOSPHATE",
            "KEGG: C02965",
            "MetaCyc: D-HEXOSE-6-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -430.78,
        "deltagerr": 1.51,
        "formula": "C6H11O9P",
        "id": "cpd01903",
        "inchikey": "NBSCHQHZLSJFNQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Hexose 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=P([O-])([O-])OCC1OC(O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decaprenol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl phosphate; Decaprenol phosphate; mono-trans, poly-cis-Decaprenyl phosphate; omega, mono-E, octa-Z-decaprenyl phosphate; omega, mono-E, poly-Z-decaprenyl phosphate; omega, mono-trans, octa-cis-decaprenyl phosphate; omega, mono-trans, poly-cis-decaprenyl phosphate; trans,octacis-Decaprenyl phosphate; trans,octacis-decaprenyl phosphate",
            "KEGG: C02970",
            "MetaCyc: CPD-11994"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 805.12,
        "deltagerr": 5.76,
        "formula": "C50H81O4P",
        "id": "cpd01904",
        "inchikey": "XBEJBEIXLWRYBT-DJNGBRKISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 777.0,
        "name": "Decaprenol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:1.79;1:19:6.81",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl butyrylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl 3-oxohexanoate; Ethyl butyrylacetate; ethyl-3-oxohexanoate",
            "KEGG: C02975",
            "MetaCyc: ETHYL-3-OXOHEXANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.3,
        "deltagerr": 0.6,
        "formula": "C8H14O3",
        "id": "cpd01905",
        "inchikey": "KQWWVLVLVYYYDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Ethyl butyrylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:9.70",
        "pkb": "1:4:-7.90;1:8:-6.98",
        "smiles": "CCCC(=O)CC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-6-deoxy-D-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-D-talose; GDP-6-deoxy-alpha-D-talose",
            "KEGG: C02977",
            "MetaCyc: CPD-354"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -636.85,
        "deltagerr": 3.68,
        "formula": "C16H23N5O15P2",
        "id": "cpd01907",
        "inchikey": "LQEBEXMHBLQMDB-MTEKYFPDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "GDP-6-deoxy-D-talose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.59;1:15:10.15;1:19:13.99;1:23:3.18;1:27:1.73;1:33:12.03;1:36:14.82;1:38:13.26",
        "pkb": "1:14:-3.85;1:19:-3.67;1:33:-3.96;1:36:-3.68;1:38:-3.61",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyc2p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-glycerophosphate; Glycerol 2-phosphate; b-glycerol-phosphate; beta-Glycerophosphoric acid; beta-glycerol-phosphate; glycerol 2-phosphate",
            "BiGG: glyc2p",
            "EcoCyc: CPD-536",
            "KEGG: C02979",
            "MetaCyc: CPD-536",
            "PlantCyc: CPD-536"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -248.97,
        "deltagerr": 0.33,
        "formula": "C3H7O6P",
        "id": "cpd01908",
        "inchikey": "DHCLVCXQIBBOPH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Glycerol 2-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.32;1:5:15.02;1:9:1.13;1:10:6.17",
        "pkb": "1:1:-2.99;1:5:-2.99",
        "smiles": "O=P([O-])([O-])OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxyanthraquinone; 1-hydroxyanthraquinone; Hydroxyanthraquinone",
            "KEGG: C02980",
            "MetaCyc: CPD-3301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.88,
        "deltagerr": 3.58,
        "formula": "C14H8O3",
        "id": "cpd01909",
        "inchikey": "BTLXPCBPYBNQNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Hydroxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.23",
        "pkb": "1:8:-8.24;1:10:-5.64;1:12:-7.40",
        "smiles": "O=C1c2ccccc2C(=O)c2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-Hydroxyphytanate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Hydroxyphytanate; L-2-hydroxyphytanate",
            "KEGG: C02982",
            "MetaCyc: L-2-HYDROXYPHYTANATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 288.56,
        "deltagerr": 1.5,
        "formula": "C20H39O3",
        "id": "cpd01910",
        "inchikey": "CGKMKXBKVBXUGK-LFVBFMBRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "L-2-Hydroxyphytanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.04;1:22:4.37",
        "pkb": "1:21:-3.90",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Abrine; L-Abrine; N-Methyl-L-tryptophane; N-Methyltryptophan; N-methyl-L-tryptophan; N-methyltryptophan",
            "BiGG: Nmtrp",
            "EcoCyc: N-METHYLTRYPTOPHAN",
            "KEGG: C02983",
            "MetaCyc: N-METHYLTRYPTOPHAN",
            "iAF1260: Nmtrp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.43,
        "deltagerr": 1.42,
        "formula": "C12H14N2O2",
        "id": "cpd01911",
        "inchikey": "CZCIKBSVHDNIDH-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Abrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.16;1:13:2.16",
        "pkb": "1:15:10.64",
        "smiles": "C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fuc1p-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-galactose 1-phosphate; 6-deoxy-L-galactose 1-phosphate; L-Fucose 1-phosphate; L-fucopyranose 1-(dihydrogen phosphate); beta-L-Fucose 1-phosphate; beta-L-fucose 1-phosphate",
            "AraCyc: CPD-488",
            "BiGG: fuc1p__L",
            "CornCyc: CPD-488",
            "KEGG: C02985",
            "MetaCyc: CPD-488"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -273.78,
        "deltagerr": 0.34,
        "formula": "C6H11O8P",
        "id": "cpd01912",
        "inchikey": "PTVXQARCLQPGIR-SXUWKVJYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "L-Fucose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.22;1:10:12.23;1:13:14.76;1:15:13.28",
        "pkb": "1:8:-4.38;1:10:-3.96;1:13:-3.68;1:15:-3.61",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Glutaminyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutaminyl-peptide",
            "KEGG: C02986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N4O5R2",
        "id": "cpd01913",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "L-Glutaminyl-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "metox",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Methionine sulfoxide; L-Methionine S-oxide; Methionine S-oxide; methionine sulfoxide",
            "BiGG: metsox_S__L",
            "EcoCyc: CPD0-1959",
            "KEGG: C02989",
            "MetaCyc: CPD0-1959; L-Methionine-sulfoxides",
            "iMO1053-PAO1: metox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO3S",
        "id": "cpd01914",
        "inchikey": "QEFRNWWLZKMPFJ-YGVKFDHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-Methionine S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.74",
        "pkb": "1:4:9.11;1:10:-8.07",
        "smiles": "CS(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Palmitoylcarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Palmitoylcarnitine; L-palmitoylcarnitine; O-hexadecanoyl-L-carnitine; O-palmitoyl-L-carnitine; hexadecanoylcarnitine; palmitoyl-carnitine; palmitylcarnitine",
            "BiGG: pmtcrn",
            "KEGG: C02990",
            "MetaCyc: CPD-419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.6,
        "deltagerr": 2.47,
        "formula": "C23H45NO4",
        "id": "cpd01915",
        "inchikey": "XOMRRQXKHMYMOC-OAQYLSRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "L-Palmitoylcarnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.22",
        "pkb": "1:9:-7.06",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rhamno-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-5-(1-hydroxyethyl)tetrahydrofuran-2-one; 6-deoxy-L-mannono-1,4-lactone; L-Rhamno-1,4-lactone; L-Rhamnono-1,4-lactone; L-rhamno-1,4-lactone; L-rhamnono-1,4-lactone; L-rhamnono-gamma-lactone",
            "KEGG: C02991",
            "MetaCyc: L-RHAMNONO-14-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.56,
        "deltagerr": 0.49,
        "formula": "C6H10O5",
        "id": "cpd01916",
        "inchikey": "VASLEPDZAKCNJX-KLVWXMOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "L-Rhamno-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.63;1:8:14.58;1:10:11.63",
        "pkb": "1:6:-3.74;1:8:-3.06;1:10:-4.26;1:11:-7.45",
        "smiles": "C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kyotorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kyotorphin; L-Tyrosyl-L-arginine; L-tyrosyl-L-arginine; kyotorphin",
            "BrachyCyc: CPD-210",
            "KEGG: C02993",
            "MetaCyc: CPD-210"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 123.11,
        "deltagerr": 1.66,
        "formula": "C15H24N5O4",
        "id": "cpd01917",
        "inchikey": "JXNRXNCCROJZFB-RYUDHWBXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Kyotorphin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:11:13.81;1:18:3.51",
        "pkb": "1:7:-5.96;1:14:7.99;1:21:-0.75;1:24:12.10",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Xylono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Xylono-1,4-lactone; L-xylono-1,4-lactone",
            "KEGG: C02994",
            "MetaCyc: L-XYLONO-14-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.78,
        "deltagerr": 0.46,
        "formula": "C5H8O5",
        "id": "cpd01918",
        "inchikey": "CUOKHACJLGPRHD-NUNKFHFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-Xylono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.66;1:8:14.73;1:9:11.63",
        "pkb": "1:6:-3.73;1:8:-2.99;1:9:-4.26;1:10:-7.45",
        "smiles": "O=C1O[C@@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malt6p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-maltose-6-phosphate; Maltose 6'-phosphate; alpha-maltose 6'-phosphate; maltose 6-phosphate; maltose-6-phosphate",
            "BiGG: malt6p",
            "BrachyCyc: CPD-1244",
            "EcoCyc: CPD-1244",
            "KEGG: C02995; G10519",
            "MetaCyc: CPD-1244"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd01919",
        "inchikey": "ITPHOIFCAFNCLL-ASMJPISFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "maltose-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.35;1:14:12.81;1:15:11.25;1:18:12.18;1:21:14.20;1:22:14.87;1:25:1.22;1:26:6.25",
        "pkb": "1:9:-3.69;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meclofenamate sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Meclofenamate sodium; Meclofenamic acid sodium salt",
            "KEGG: C02996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.92,
        "deltagerr": 1.15,
        "formula": "C14H10Cl2NNaO2",
        "id": "cpd01920",
        "inchikey": "OGPIIGMUPMPMNT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Meclofenamate sodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.05;1:19:3.79;2:1:3.09",
        "pkb": "1:2:-3.63",
        "smiles": "Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Histidine, N-acetyl-; N-Acetyl-L-histidine; N-Acetylhistidine; N-alpha-L-histidine; N2-Acetylhistidine",
            "EcoCyc: CPD0-2016",
            "KEGG: C02997",
            "MetaCyc: CPD0-2016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.81,
        "deltagerr": 1.02,
        "formula": "C8H11N3O3",
        "id": "cpd01921",
        "inchikey": "KBOJOGQFRVVWBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "N-Acetyl-L-histidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.01;1:9:3.53;1:11:13.82",
        "pkb": "1:2:6.55;1:14:-2.01",
        "smiles": "CC(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylaralkylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylaralkylamine; N-Acetylarylalkylamine",
            "KEGG: C02998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NOR",
        "id": "cpd01922",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "N-Acetylaralkylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.19",
        "pkb": "1:4:-3.80",
        "smiles": "*NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acmama",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-muramoyl-L-alanine; N-Acetylmuramoyl-Ala",
            "BiGG: acmama",
            "KEGG: C02999",
            "iIT341: acmama",
            "iMO1053-PAO1: acmama",
            "iMO1056: acmama"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.27,
        "deltagerr": 1.03,
        "formula": "C14H23N2O9",
        "id": "cpd01923",
        "inchikey": "ICMUIFDBEVJCQA-GQQBCVOHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "N-Acetylmuramoyl-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.61;1:8:13.15;1:11:11.61;1:15:14.73;1:17:12.68;1:20:3.49",
        "pkb": "1:8:-3.64;1:11:-4.23;1:15:-2.98;1:25:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzoyl-D-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Benzoyl-D-arginine; benzoyl-L-arginine",
            "KEGG: C03001",
            "MetaCyc: BENZOYL-L-ARGININE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.56,
        "deltagerr": 1.47,
        "formula": "C13H18N4O3",
        "id": "cpd01924",
        "inchikey": "RSYYQCDERUOEFI-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "N-Benzoyl-D-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.41;1:11:15.17",
        "pkb": "1:2:-0.63;1:10:12.07;1:14:-1.37",
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Caffeoylputrescine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Caffeoylputrescine; N-caffeoylputrescine",
            "KEGG: C03002",
            "MetaCyc: CPD-411"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.79,
        "deltagerr": 1.3,
        "formula": "C13H19N2O3",
        "id": "cpd01925",
        "inchikey": "KTZNZCYTXQYEHT-GQCTYLIASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "N-Caffeoylputrescine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.99;1:11:12.63;1:12:16.28",
        "pkb": "1:9:-6.30;1:11:-6.28;1:13:-0.31;1:18:9.14",
        "smiles": "[NH3+]CCCCNC(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Glucosylnicotinate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Glucosylnicotinate; N-glucosylnicotinate",
            "KEGG: C03003",
            "MetaCyc: CPD-446",
            "PlantCyc: CPD-446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.16,
        "deltagerr": 1.23,
        "formula": "C12H15NO7",
        "id": "cpd01926",
        "inchikey": "CRXJVFIHZPTDKA-KAMPLNKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "N-Glucosylnicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.16;1:9:11.70;1:14:14.36;1:17:13.07;1:18:14.97;1:19:2.76",
        "pkb": "1:3:-4.54;1:9:-4.22;1:14:-3.73;1:17:-3.65;1:18:-2.98",
        "smiles": "O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-L-tyrosine; N-hydroxy-L-tyrosine",
            "AraCyc: CPD-267",
            "CornCyc: CPD-267",
            "KEGG: C03004",
            "MetaCyc: CPD-267",
            "PlantCyc: CPD-267"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -115.28,
        "deltagerr": 1.04,
        "formula": "C9H10NO4",
        "id": "cpd01927",
        "inchikey": "CNIUEVQJABPUIJ-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "N-Hydroxy-L-tyrosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.50;1:11:2.42;1:14:15.71",
        "pkb": "1:7:-5.96;1:13:4.16;1:14:-2.52",
        "smiles": "O=C([O-])[C@H](Cc1ccc(O)cc1)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Methylamino)benzoic acid; 2-(methylamino)benzoic acid; N-Methylanthranilate; N-Methylanthranilic acid; N-methylanthranilate; N-methylanthranilic acid",
            "KEGG: C03005",
            "MetaCyc: CPD-402",
            "PlantCyc: CPD-402"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.85,
        "deltagerr": 0.83,
        "formula": "C8H8NO2",
        "id": "cpd01928",
        "inchikey": "WVMBPWMAQDVZCM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "N-Methylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.63;1:10:4.85",
        "pkb": "1:4:1.97",
        "smiles": "CNc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Propionylimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1-Oxopropyl)-1H-imidazole; N-Propanoylimidazole; N-Propionylimidazole",
            "KEGG: C03007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.63,
        "deltagerr": 1.02,
        "formula": "C6H8N2O",
        "id": "cpd01929",
        "inchikey": "GDBUORNHWAZSNU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "N-Propionylimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:2.69;1:9:-5.58",
        "smiles": "CCC(=O)n1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3'-Acetylgentamicin",
        "abstract_compound": null,
        "aliases": [
            "Name: N3'-Acetylgentamicin",
            "KEGG: C03009"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 12.29,
        "deltagerr": 2.34,
        "formula": "C19H39N4O11",
        "id": "cpd01930",
        "inchikey": "KEIJCRBIDGPDMU-VSTVETRJSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "N3'-Acetylgentamicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.85;1:17:14.38;1:22:15.52;1:30:12.29;1:33:13.36",
        "pkb": "1:6:-3.63;1:9:7.48;1:15:9.37;1:17:-3.79;1:25:8.21;1:30:-3.51;1:33:-3.63",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3'-Acetyltobramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N3'-Acetyltobramycin",
            "KEGG: C03010"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 86.65,
        "deltagerr": 2.59,
        "formula": "C20H43N5O10",
        "id": "cpd01931",
        "inchikey": "WHRNNCGBVLLCHM-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "N3'-Acetyltobramycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.66;1:15:12.36;1:20:13.05;1:24:15.52",
        "pkb": "1:7:-3.63;1:9:9.05;1:15:-3.79;1:18:9.59;1:24:-3.49;1:29:7.54;1:35:8.49",
        "smiles": "CC(=O)NC1C(O)C(CO)OC(OC2C([NH3+])CC([NH3+])C(OC3OC(C[NH3+])C(O)CC3[NH3+])C2O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Naphthalenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxynaphthalene; 1,2-Naphthalenediol; 1,2-dihydroxynaphthalene; Naphthalene-1,2-diol; beta-Naphthohydroquinone; naphthalene-1,2-diol",
            "AlgaGEM: S_Naphthalene_45_1_44_2_45_diol_c",
            "KEGG: C03012",
            "MetaCyc: NAPHTHALENE-12-DIOL",
            "TS_Athaliana: met216_c; met216_v; met216_x",
            "iRS1563: M_C03012_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.62,
        "deltagerr": 1.84,
        "formula": "C10H8O2",
        "id": "cpd01932",
        "inchikey": "NXPPAOGUKPJVDI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "1,2-Naphthalenediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.04;1:12:12.49",
        "pkb": "1:8:-6.40;1:12:-6.31",
        "smiles": "Oc1ccc2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Carbamoyl-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Carbamoyl-L-serine; O-carbamoyl-L-serine",
            "KEGG: C03015",
            "MetaCyc: CPD-677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.21,
        "deltagerr": 0.7,
        "formula": "C4H8N2O4",
        "id": "cpd01933",
        "inchikey": "MYFVWSDZEBSNKM-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "O-Carbamoyl-L-serine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:1.76;1:9:15.07",
        "pkb": "1:4:8.60",
        "smiles": "NC(=O)OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Propionylcarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Propanoylcarnitine; O-Propionylcarnitine",
            "BiGG: pcrn",
            "KEGG: C03017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.66,
        "deltagerr": 2.05,
        "formula": "C10H19NO4",
        "id": "cpd01934",
        "inchikey": "UFAHZIUFPNSHSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "O-Propionylcarnitine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:4.19",
        "pkb": "1:9:-7.05",
        "smiles": "CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phorbol 13-butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phorbol 13-butanoate; phorbol 13-butanoate",
            "KEGG: C03019",
            "MetaCyc: PHORBOL-13-BUTANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.46,
        "deltagerr": 9.63,
        "formula": "C24H34O7",
        "id": "cpd01935",
        "inchikey": "FZXHDWWEDNRATG-JUDMOCROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Phorbol 13-butanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.51;1:18:14.19;1:27:12.54;1:29:15.21",
        "pkb": "1:10:-3.39;1:16:-7.10;1:18:-3.31;1:27:-3.85;1:29:-2.73;1:30:-6.01",
        "smiles": "CCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Testosterone acetate; testosterone acetate",
            "KEGG: C03027",
            "MetaCyc: CPD-271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.44,
        "deltagerr": 6.89,
        "formula": "C21H30O3",
        "id": "cpd01936",
        "inchikey": "DJPZSBANTAQNFN-PXQJOHHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Testosterone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.52",
        "pkb": "1:17:-4.81;1:24:-7.01",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thmtp",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiamin triphosphate; Thiamine triphosphate; thiamin triphosphate; thiamine triphosphate",
            "AlgaGEM: S_Thiamin_32_triphosphate_c",
            "AraGEM: S_Thiamin_32_triphosphate_c",
            "BiGG: thmtp",
            "KEGG: C03028",
            "MetaCyc: CPD-611"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -576.32,
        "deltagerr": 2.58,
        "formula": "C12H17N4O10P3S",
        "id": "cpd01937",
        "inchikey": "IWLROWZYZPNOFC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "Thiamin triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.93;1:24:7.47;1:26:3.31;1:28:0.90;1:30:1.54",
        "pkb": "1:11:-1.15;1:12:-6.03;1:13:6.48",
        "smiles": "Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uracil 5-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Carboxyuracil; Uracil 5-carboxylate; Uracil 5-carboxylic acid; uracil 5-carboxylate",
            "KEGG: C03030",
            "MetaCyc: CPD-629",
            "TS_Athaliana: met217_c; met217_p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -105.35,
        "deltagerr": 0.85,
        "formula": "C5H3N2O4",
        "id": "cpd01938",
        "inchikey": "ZXYAAVBXHKCJJB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Uracil 5-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.73;1:7:13.65;1:8:2.61",
        "pkb": "1:6:-7.38",
        "smiles": "O=C([O-])c1c[nH]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uridine 2'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-UMP; 2'-uridylic acid; Uridine 2'-phosphate; uridine 2'-monophosphate; uridine 2'-phosphate",
            "EcoCyc: CPD-3723",
            "KEGG: C03031",
            "MetaCyc: CPD-3723"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -269.48,
        "deltagerr": 1.02,
        "formula": "C9H11N2O9P",
        "id": "cpd01939",
        "inchikey": "HQIDPEYTETUCNF-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Uridine 2'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.04;1:12:9.70;1:16:0.72;1:17:5.76;1:20:14.70",
        "pkb": "1:4:-4.29;1:10:-3.68;1:20:-2.98;1:21:-5.40",
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cyclopiazonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione; CPA; Cyclopiazonic acid; alpha-Cyclopiazonate; alpha-Cyclopiazonic acid; alpha-cyclopiazonate; alpha-cyclopiazonic acid",
            "KEGG: C03032",
            "MetaCyc: ALPHA-CYCLOPIAZONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H19N2O3",
        "id": "cpd01940",
        "inchikey": "CNZIQHGDUXRUJS-PTNHGACKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "alpha-Cyclopiazonate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.04;1:23:19.00;1:25:3.88",
        "pkb": "1:21:-0.61;1:25:-6.88",
        "smiles": "C/C([O-])=C1\\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-D-galacturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-D-galacturonate",
            "KEGG: C03034",
            "MetaCyc: CPD-361"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -766.34,
        "deltagerr": 2.93,
        "formula": "C16H21N2O17P2",
        "id": "cpd01941",
        "inchikey": "WNUWWHMCMPDGLG-HRSYOOLJSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "dTDP-D-galacturonate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.96;1:20:2.91;1:24:1.72;1:29:19.81;1:31:12.23;1:34:14.76;1:35:13.28;1:36:3.56",
        "pkb": "1:31:-3.96;1:34:-3.69;1:35:-3.73",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Linolenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z)-octadeca-6,9,12-trienoyl-CoA; (6Z,9Z,12Z)-octadecatrienoyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-(2-octadeca-6,9,12- trienoylsulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid; gamma-Linolenoyl-CoA; gamma-linolenoyl-CoA",
            "BiGG: lnlncgcoa",
            "ChlamyCyc: GAMMA-LINOLENOYL-COA",
            "KEGG: C03035",
            "MetaCyc: GAMMA-LINOLENOYL-COA",
            "PlantCyc: GAMMA-LINOLENOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -106.67,
        "deltagerr": 2.9,
        "formula": "C39H60N7O17P3S",
        "id": "cpd01942",
        "inchikey": "XZQYPTBYQYZGRU-FHDVEODPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1024.0,
        "name": "gamma-Linolenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Diketocamphane",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Bornane-2,5-dione; (+)-bornane-2,5-dione; (1R)-bornane-2,5-dione; (1R,4R)-bornane-2,5-dione; 1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione; 2,5-Diketocamphane; 2,5-diketocamphane; 2,5-dioxocamphane; bornane-2,5-dione",
            "BrachyCyc: CPD-864",
            "ChlamyCyc: CPD-864",
            "KEGG: C03037",
            "MaizeCyc: CPD-864",
            "MetaCyc: CPD-864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.97,
        "deltagerr": 6.17,
        "formula": "C10H14O2",
        "id": "cpd01943",
        "inchikey": "UDIUFGIXIGLRSM-WKEGUHRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "2,5-Diketocamphane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.06",
        "pkb": "1:11:-7.85;1:12:-7.17",
        "smiles": "CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-trans-Piperitenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-trans-Piperitenol",
            "KEGG: C03039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.62,
        "deltagerr": 1.5,
        "formula": "C10H18O",
        "id": "cpd01944",
        "inchikey": "HPOHAUWWDDPHRS-ZJUUUORDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(+)-trans-Piperitenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.76",
        "pkb": "1:6:-1.15",
        "smiles": "CC1=C[C@H](O)[C@@H](C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-Hydroxystearate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Hydroxystearate; (R)-2-hydroxystearate; R-2-hydroxystearate",
            "KEGG: C03042",
            "MetaCyc: R-2-HYDROXYSTEARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 244.12,
        "deltagerr": 1.36,
        "formula": "C18H35O3",
        "id": "cpd01945",
        "inchikey": "KIHBGTRZFAVZRV-QGZVFWFLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "(R)-2-Hydroxystearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.28;1:11:4.26",
        "pkb": "1:9:-3.80",
        "smiles": "CCCCCCCCCCCCCCCC[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-6-Hydroxynicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: (D)-6-hydroxynicotine; (R)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one; (R)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol; (R)-6-Hydroxynicotine; (R)-6-hydroxynicotine; 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol",
            "KEGG: C03043",
            "MetaCyc: R-6-HYDROXYNICOTINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 140.22,
        "deltagerr": 2.12,
        "formula": "C10H15N2O",
        "id": "cpd01946",
        "inchikey": "ATRCOGLZUCICIV-SECBINFHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "(R)-6-Hydroxynicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.17",
        "pkb": "1:3:8.14;1:11:0.04;1:13:-7.06",
        "smiles": "C[NH+]1CCC[C@@H]1c1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "btd-RR",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,R)-2,3-Butanediol; (R,R)-2,3-Butylene glycol; (R,R)-2,3-butanediol; (R,R)-2,3-butylene glycol; (R,R)-Butane-2,3-diol; (R,R)-butane-2,3-diol; 2,3-butanediol; 2,3-butylene glycol; BDOH; D(-)-2,3-butanediol; butanediol",
            "BiGG: btd_RR",
            "EcoCyc: BUTANEDIOL",
            "KEGG: C03044",
            "MaizeCyc: BUTANEDIOL",
            "MetaCyc: BUTANEDIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.2,
        "deltagerr": 0.4,
        "formula": "C4H10O2",
        "id": "cpd01947",
        "inchikey": "OWBTYPJTUOEWEK-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "BDOH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.22;1:6:15.68",
        "pkb": "1:4:-3.01;1:6:-3.01",
        "smiles": "C[C@@H](O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-Hydroxystearate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxyoctadecanoate; (S)-2-Hydroxystearate; (S)-2-hydroxyoctadecanoate; (S)-2-hydroxyoctadecanoate anion; (S)-2-hydroxystearate",
            "KEGG: C03045",
            "MetaCyc: S-2-HYDROXYSTEARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 244.12,
        "deltagerr": 1.36,
        "formula": "C18H35O3",
        "id": "cpd01948",
        "inchikey": "KIHBGTRZFAVZRV-KRWDZBQOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "(S)-2-Hydroxystearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.28;1:11:4.26",
        "pkb": "1:9:-3.80",
        "smiles": "CCCCCCCCCCCCCCCC[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S,S)-2,3-Butanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-Butane-2,3-diol; (S,S)-2,3-Butanediol; (S,S)-2,3-Butylene glycol; (S,S)-2,3-butanediol; (S,S)-2,3-butylene glycol; (S,S)-Butane-2,3-diol; (S,S)-butane-2,3-diol",
            "KEGG: C03046",
            "MaizeCyc: CPD-346",
            "MetaCyc: CPD-346",
            "PoplarCyc: CPD-346",
            "SoyCyc: CPD-346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.8,
        "deltagerr": 0.33,
        "formula": "C4H10O2",
        "id": "cpd01949",
        "inchikey": "OWBTYPJTUOEWEK-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "(S,S)-2,3-Butanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.22;1:6:15.68",
        "pkb": "1:4:-3.01;1:6:-3.01",
        "smiles": "C[C@H](O)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Diguanidinobutane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Diguanidinobutane; 1,4-diguanidinobutane; Arcaine",
            "KEGG: C03047",
            "MetaCyc: CPD-595"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 207.87,
        "deltagerr": 2.65,
        "formula": "C6H18N6",
        "id": "cpd01950",
        "inchikey": "HGMDNMBBCKDWTQ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "1,4-Diguanidinobutane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-0.63;1:8:-1.22;1:11:12.64;1:12:12.04",
        "smiles": "NC(=[NH2+])NCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Hydroxydocosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Hydroxydocosanoate; 13-Hydroxydocosanoic acid; 13-hydroxydocosanoate",
            "KEGG: C03049",
            "MetaCyc: CPD-802"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 328.75,
        "deltagerr": 1.72,
        "formula": "C22H43O3",
        "id": "cpd01951",
        "inchikey": "BYCZEMFWXYCUSJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "13-Hydroxydocosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.48;1:24:4.95",
        "pkb": "1:5:-1.27",
        "smiles": "CCCCCCCCCC(O)CCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-beta-hydroxysteroid; 16beta-Hydroxysteroid",
            "KEGG: C03050",
            "MetaCyc: 16-BETA-HYDROXYSTEROID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd01952",
        "inchikey": "KVUXYQHEESDGIJ-AQJURQQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "16beta-Hydroxysteroid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.30;1:21:18.56",
        "pkb": "1:17:-1.60;1:21:-0.99",
        "smiles": "CC12CCC3C(CCC4CC(O)CCC43C)C1C[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxysteroid",
            "KEGG: C03051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd01953",
        "inchikey": "CBMYJHIOYJEBSB-SQTCYDLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "17beta-Hydroxysteroid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.30;1:21:19.38",
        "pkb": "1:17:-1.48;1:21:-0.76",
        "smiles": "CC12CCC(O)CC1CCC1C2CCC2(C)C1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydrogossypetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydrogossypetin; 2,3-dihydrogossypetin",
            "KEGG: C03052",
            "MetaCyc: 23-DIHYDROGOSSYPETIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -232.61,
        "deltagerr": 2.65,
        "formula": "C15H12O8",
        "id": "cpd01954",
        "inchikey": "ZHPLPRUARZZBET-ARLHGKGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "2,3-Dihydrogossypetin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.15;1:13:14.11;1:15:7.94;1:21:9.97;1:22:12.83;1:23:12.14",
        "pkb": "1:5:-5.03;1:10:-5.00;1:13:-4.05;1:15:-6.73;1:21:-6.30;1:22:-6.29;1:23:-5.39",
        "smiles": "O=C1c2c(O)cc(O)c(O)c2O[C@H](c2ccc(O)c(O)c2)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dihydroxypyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dihydroxypyridine; 2,6-dihydroxypyridine",
            "KEGG: C03056",
            "MetaCyc: CPD-123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.41,
        "deltagerr": 0.87,
        "formula": "C5H5NO2",
        "id": "cpd01955",
        "inchikey": "WLFXSECCHULRRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "2,6-Dihydroxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:11.09;1:7:12.51",
        "pkb": "1:1:0.79;1:5:-6.76;1:7:-6.76",
        "smiles": "Oc1cccc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Formylbenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Carboxybenzaldehyde; 2-Formylbenzoate; 2-Formylbenzoic acid; 2-carboxybenzaldehyde; 2-formylbenzoate; Phthalaldehydic acid; o-Formylbenzoic acid; o-formylbenzoate; o-formylbenzoic acid; phthalaldehydic acid",
            "KEGG: C03057",
            "MetaCyc: CPD-1131"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.29,
        "deltagerr": 0.67,
        "formula": "C8H5O3",
        "id": "cpd01956",
        "inchikey": "DYNFCHNNOHNJFG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "o-Formylbenzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.16",
        "pkb": "1:11:-7.23",
        "smiles": "O=Cc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyglutaryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxyglutaryl-CoA; 2-Hydroxyglutaryl-CoA; 2-hydroxyglutaroyl-CoA; 2-hydroxyglutaryl-CoA",
            "KEGG: C03058",
            "MetaCyc: 2-HYDROXYGLUTARYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -527.91,
        "deltagerr": 1.86,
        "formula": "C26H37N7O20P3S",
        "id": "cpd01957",
        "inchikey": "ITRSBJZNLOYNNR-WZZMXTMRSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "2-Hydroxyglutaryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.21;1:34:0.92;1:35:5.94;1:49:0.83;1:55:4.07",
        "pkb": "1:41:-1.06;1:43:4.94;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxymethylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: (hydroxymethyl)serine; 2-Hydroxymethylserine; OH-CH3-ser; OH-CH3-serine; hydroxymethylserine",
            "KEGG: C03059",
            "MetaCyc: OH-CH3-SER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.8,
        "deltagerr": 0.66,
        "formula": "C4H9NO4",
        "id": "cpd01958",
        "inchikey": "ZRPDXDBGEYHEBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "2-Hydroxymethylserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.87;1:8:14.44;1:9:15.14",
        "pkb": "1:5:8.66;1:8:-3.03;1:9:-3.03",
        "smiles": "[NH3+]C(CO)(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Caffeoylglucarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-Caffeoylglucarate; 2-O-caffeoylglucarate",
            "KEGG: C03062",
            "MetaCyc: 2-O-CAFFEOYLGLUCARATE",
            "PlantCyc: 2-O-CAFFEOYLGLUCARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -251.22,
        "deltagerr": 1.27,
        "formula": "C15H14O11",
        "id": "cpd01959",
        "inchikey": "OMIXKOJEIRRAJW-CDEBNWADSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "2-O-Caffeoylglucarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.79;1:3:18.21;1:8:13.03;1:12:13.63;1:13:3.49;1:25:9.21;1:26:12.43",
        "pkb": "1:8:-3.75;1:12:-4.25;1:25:-6.30;1:26:-6.28",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxohept-3-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z)-2-oxohept-4-enedioate; 2-Oxohept-3-ene-1,7-dioate; 2-Oxohept-3-enedioate; 2-oxo-hept-3-ene-1,7-dioate; 2-oxohept-3-enedioate; OHED",
            "AlgaGEM: S_2_45_Oxohept_45_3_45_enedioate_c",
            "AraGEM: S_2_45_Oxohept_45_3_45_enedioate_c",
            "BiGG: 2ohed",
            "KEGG: C03063",
            "MetaCyc: CPD-786"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -110.06,
        "deltagerr": 0.53,
        "formula": "C7H6O5",
        "id": "cpd01960",
        "inchikey": "ICGKEQXHPZUYSF-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-Oxohept-3-enedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.79;1:11:4.09",
        "pkb": "1:6:-9.88",
        "smiles": "O=C([O-])C/C=C\\CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydro-L-threonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydro-L-threonate; 3-ketothreonate; 3-oxothreonate",
            "KEGG: C03064",
            "MetaCyc: 3-KETOTHREONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.78,
        "deltagerr": 0.31,
        "formula": "C4H5O5",
        "id": "cpd01961",
        "inchikey": "SCSGVVIUUUPOOJ-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "3-Dehydro-L-threonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.43;1:7:3.10;1:9:13.92",
        "pkb": "1:4:-4.59;1:6:-8.68;1:9:-3.33",
        "smiles": "O=C([O-])[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Guanidinopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Guanidinopropanoate; 3-guanidinopropanoate; 3-guanidinopropionate; Guanidinopropionic acid",
            "KEGG: C03065",
            "MetaCyc: CPD-594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.86,
        "deltagerr": 1.32,
        "formula": "C4H9N3O2",
        "id": "cpd01962",
        "inchikey": "KMXXSJLYVJEBHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "3-Guanidinopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.98",
        "pkb": "1:6:-1.46;1:9:12.62",
        "smiles": "NC(=[NH2+])NCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-L-glutamate; 3-Hydroxy-L-glutamic acid; 3-hydroxy-L-glutamate; 3-hydroxy-L-glutamic acid",
            "KEGG: C03066",
            "MetaCyc: CPD-48"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.37,
        "deltagerr": 0.37,
        "formula": "C5H8NO5",
        "id": "cpd01963",
        "inchikey": "LKZIEAUIOCGXBY-AOIFVJIMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "3-Hydroxy-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.02;1:7:1.67;1:11:14.65",
        "pkb": "1:10:9.00;1:11:-3.20",
        "smiles": "[NH3+][C@H](C(=O)[O-])C(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxybenzaldehyde; 3-formylphenol; 3-hydroxybenzaldehyde; m-formylphenol; m-hydroxybenzaldehyde; meta-hydroxybenzaldehyde",
            "BrachyCyc: 3-OH-BENZALDEHYDE",
            "ChlamyCyc: 3-OH-BENZALDEHYDE",
            "KEGG: C03067",
            "MetaCyc: 3-OH-BENZALDEHYDE",
            "PlantCyc: 3-OH-BENZALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.66,
        "deltagerr": 0.75,
        "formula": "C7H6O2",
        "id": "cpd01964",
        "inchikey": "IAVREABSGIHHMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "3-Hydroxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.94",
        "pkb": "1:7:-7.13;1:9:-5.99",
        "smiles": "O=Cc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyhexobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyhexobarbital",
            "KEGG: C03068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.45,
        "deltagerr": 2.05,
        "formula": "C12H16N2O4",
        "id": "cpd01965",
        "inchikey": "CQIGOIONTHSZEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "3-Hydroxyhexobarbital",
        "notes": [
            "GC"
        ],
        "pka": "1:16:7.28",
        "pkb": "1:16:-6.18",
        "smiles": "CN1C(=O)N(O)C(=O)C(C)(C2=CCCCC2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mb2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbut-2-enoyl-CoA; 3-Methylcrotonoyl-CoA; 3-Methylcrotonyl-CoA; 3-methylbut-2-enoyl-CoA; 3-methylcrotonyl-CoA; Dimethylacryloyl-CoA; beta-methylcrotonoyl-CoA",
            "AraCyc: 3-METHYL-CROTONYL-COA",
            "BiGG: 3mb2coa",
            "BrachyCyc: 3-METHYL-CROTONYL-COA",
            "KEGG: C03069",
            "MetaCyc: 3-METHYL-CROTONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -380.22,
        "deltagerr": 2.12,
        "formula": "C26H38N7O17P3S",
        "id": "cpd01966",
        "inchikey": "BXIPALATIYNHJN-ZMHDXICWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "Dimethylacryloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-5beta-cholanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-5beta-cholanate; 3-dehydrolithocholate; 3-ketocholanate; 3-ketocholanic acid; 3-oxo-5beta-cholan-24-oate; 3-oxo-5beta-cholanate",
            "KEGG: C03070",
            "MetaCyc: 3-OXO-5-BETA-CHOLANATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.75,
        "deltagerr": 7.19,
        "formula": "C24H37O3",
        "id": "cpd01967",
        "inchikey": "KIQFUORWRVZTHT-OPTMKGCMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "3-Oxo-5beta-cholanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:4.79",
        "pkb": "1:16:-7.35",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-aci-Nitropropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-aci-Nitropropanoate; 3-aci-Nitropropionic acid; 3-aci-nitoropropionic acid; 3-aci-nitropropanoate; propanoate-3-nitronate; propionate-3-nitronate",
            "KEGG: C03071",
            "MetaCyc: CPD-321"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3NO4",
        "id": "cpd01968",
        "inchikey": "KXXXIVRXVXKXPA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "3-aci-Nitropropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:4.42;1:7:2.26",
        "pkb": "1:7:-8.37",
        "smiles": "O=C([O-])CC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Hydroxysteroid",
            "KEGG: C03072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.54,
        "deltagerr": 7.26,
        "formula": "C19H32O",
        "id": "cpd01969",
        "inchikey": "DJTOLSNIKJIDFF-SJURODHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "3alpha-Hydroxysteroid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.30",
        "pkb": "1:17:-1.36",
        "smiles": "CC12CCCC1C1CCC3C[C@H](O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-O-Methylisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-O-Methylisoflavone; a 4'-O-methylisoflavone",
            "KEGG: C03074",
            "SoyCyc: CPD-8196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.43,
        "deltagerr": 2.2,
        "formula": "C16H12O3",
        "id": "cpd01970",
        "inchikey": "RIKPNWPEMPODJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "4'-O-Methylisoflavone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-8.21;1:9:-5.46;1:17:-4.71",
        "smiles": "COc1ccc(-c2coc3ccccc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Bromophenyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromophenyl acetate; 4-Bromophenylacetate; 4-Bromophenylacetic acid",
            "KEGG: C03076"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.42,
        "deltagerr": 0.96,
        "formula": "C8H6BrO2",
        "id": "cpd01971",
        "inchikey": "QOWSWEBLNVACCL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4-Bromophenyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.20",
        "pkb": "",
        "smiles": "O=C([O-])Cc1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorophenylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorophenyl acetate; 4-Chlorophenyl acetic acid; 4-Chlorophenylacetate; 4-Chlorophenylacetic acid; 4-chlorophenyl acetate; 4-chlorophenyl acetic acid; 4-chlorophenylacetate; 4-chlorophenylacetic acid",
            "KEGG: C03077",
            "MetaCyc: CPD-1786"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.75,
        "deltagerr": 0.43,
        "formula": "C8H6ClO2",
        "id": "cpd01972",
        "inchikey": "CDPKJZJVTHSESZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "4-Chlorophenylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.77",
        "pkb": "",
        "smiles": "O=C([O-])Cc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4gudbd",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Guanidinobutanamide; 4-guanidinobutanamide; 4-guanidinobutyramide; 4-guanido-butyramide; 4-guanidobutanamide; gamma-guanidinobutyramide",
            "AraCyc: 4-GUANIDO-BUTYRAMIDE",
            "BiGG: 4gudbd",
            "BrachyCyc: 4-GUANIDO-BUTYRAMIDE",
            "KEGG: C03078",
            "MetaCyc: 4-GUANIDO-BUTYRAMIDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.06,
        "deltagerr": 1.44,
        "formula": "C5H13N4O",
        "id": "cpd01973",
        "inchikey": "YHVFECVVGNXFKO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "4-Guanidinobutanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.55",
        "pkb": "1:3:-0.70;1:9:12.51;1:10:-1.69",
        "smiles": "NC(=[NH2+])NCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hglu",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-L-glutamate; 4-Hydroxy-L-glutamic acid",
            "BiGG: 4hglu",
            "KEGG: C03079",
            "iYO844: 4hglu"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.37,
        "deltagerr": 0.37,
        "formula": "C5H8NO5",
        "id": "cpd01974",
        "inchikey": "HBDWQSHEVMSFGY-SCQFTWEKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "4-Hydroxy-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.61;1:7:1.68;1:9:14.24",
        "pkb": "1:9:-3.83;1:11:9.16",
        "smiles": "[NH3+][C@@H](CC(O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyhydratropate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyhydratropate",
            "KEGG: C03080"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.57,
        "deltagerr": 0.68,
        "formula": "C9H9O3",
        "id": "cpd01975",
        "inchikey": "ZHMMPVANGNPCBW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4-Hydroxyhydratropate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.08;1:12:9.50",
        "pkb": "1:12:-5.96",
        "smiles": "CC(C(=O)[O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hymecromone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylumbelliferone; 4-methylumbelliferone; Hymecromone",
            "AraCyc: CPD-182",
            "KEGG: C03081",
            "MetaCyc: CPD-182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.08,
        "deltagerr": 1.69,
        "formula": "C10H8O3",
        "id": "cpd01976",
        "inchikey": "HSHNITRMYYLLCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Hymecromone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.80",
        "pkb": "1:12:-6.95;1:13:-7.21",
        "smiles": "Cc1cc(=O)oc2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4pasp",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Phospho-L-aspartate; 4-phospho-L-aspartate; 4-phosphonato-L-aspartate; L-4-Aspartyl phosphate; L-4-aspartyl phosphate; L-aspartyl-4-P; L-aspartyl-4-phosphate; L-aspartyl-beta-phosphate; L-beta-aspartyl-P; L-beta-aspartyl-phosphate",
            "AraCyc: L-BETA-ASPARTYL-P",
            "BiGG: 4pasp",
            "BrachyCyc: L-BETA-ASPARTYL-P",
            "KEGG: C03082",
            "MetaCyc: L-BETA-ASPARTYL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.65,
        "deltagerr": 0.79,
        "formula": "C4H6NO7P",
        "id": "cpd01977",
        "inchikey": "IXZNKTPIYKDIGG-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "4-Phospho-L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.89;1:12:1.08;1:13:6.38",
        "pkb": "1:5:8.60;1:9:-7.68",
        "smiles": "[NH3+][C@@H](CC(=O)OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Substituted aniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Substituted aniline",
            "KEGG: C03084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6NR",
        "id": "cpd01978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 93.0,
        "name": "4-Substituted aniline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:4.06",
        "smiles": "*c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Acetamidopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Acetamidopentanoate; 5-acetamidopentanoate; 5-acetamidovalerate",
            "KEGG: C03087",
            "MetaCyc: 5-ACETAMIDOVALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 3.25,
        "deltagerr": 0.5,
        "formula": "C7H12NO3",
        "id": "cpd01979",
        "inchikey": "TZZSWAXSIGWXOS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "5-Acetamidopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.94;1:9:4.59",
        "pkb": "1:10:-1.42",
        "smiles": "CC(=O)NCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxymethyluracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxymethyluracil; 5-hydroxymethyluracil",
            "KEGG: C03088",
            "MetaCyc: CPD-254",
            "TS_Athaliana: met218_c; met218_g; met218_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.51,
        "deltagerr": 0.81,
        "formula": "C5H6N2O3",
        "id": "cpd01980",
        "inchikey": "JDBGXEHEIRGOBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "5-Hydroxymethyluracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.68;1:7:13.31;1:8:15.30",
        "pkb": "1:6:-5.36;1:8:-2.84",
        "smiles": "O=c1[nH]cc(CO)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5mtr",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(methylsulfanyl)-alpha-D-ribose; 5-Methylthio-D-ribose; 5-methylthio-D-ribose; 5-methylthioribose; MTR; S-Methyl-5-thio-D-ribose; S-methyl-5-thio-D-ribofuranose; S-methyl-5-thio-D-ribose; methylthioribose",
            "AraCyc: CPD-560",
            "BiGG: 5mtr",
            "BrachyCyc: CPD-560",
            "KEGG: C03089",
            "MetaCyc: CPD-560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.0,
        "deltagerr": 1.51,
        "formula": "C6H12O4S",
        "id": "cpd01981",
        "inchikey": "OLVVOVIFTBSBBH-JDJSBBGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "5-Methylthio-D-ribose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.94;1:8:14.33;1:9:11.31",
        "pkb": "1:3:-4.38;1:6:-3.66;1:8:-3.94;1:9:-4.39",
        "smiles": "CSC[C@H]1OC(O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pram",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-P-beta-D-ribosyl-amine; 5-P-beta-D-ribosylamine; 5-Phospho-D-ribosylamine; 5-Phospho-beta-D-ribosylamine; 5-Phosphoribosyl-1-amine; 5-Phosphoribosylamine; 5-phospho-beta-D-ribosyl-amine; 5-phospho-beta-D-ribosylamine; 5-phosphoribosylamine; PRA",
            "AraCyc: 5-P-BETA-D-RIBOSYL-AMINE",
            "BiGG: pram",
            "BrachyCyc: 5-P-BETA-D-RIBOSYL-AMINE",
            "KEGG: C03090",
            "MetaCyc: 5-P-BETA-D-RIBOSYL-AMINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -240.47,
        "deltagerr": 0.47,
        "formula": "C5H11NO7P",
        "id": "cpd01982",
        "inchikey": "SKCBPEVYGOQGJN-TXICZTDVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "5-Phosphoribosylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.23;1:4:6.24;1:11:14.05;1:13:12.59",
        "pkb": "1:9:-6.00;1:11:-3.66;1:13:-3.77;1:14:8.00",
        "smiles": "[NH3+][C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coprostan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Cholestan-3-one; 5beta-cholestan-3-one; Coprostan-3-one; beta-cholestan-3-one; coprostan-3-one",
            "KEGG: C03091",
            "MetaCyc: CPD-1082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.75,
        "deltagerr": 7.21,
        "formula": "C27H46O",
        "id": "cpd01983",
        "inchikey": "PESKGJQREUXSRR-JDIFZLMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Coprostan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:25:-7.35",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-endo-Hydroxycineole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-endo-Hydroxy-1,8-cineole; 6-endo-Hydroxycineole; 6-endo-hydroxycineole",
            "KEGG: C03092",
            "MetaCyc: CPD-791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O2",
        "id": "cpd01984",
        "inchikey": "WHIKIYRWRMRQNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "6-endo-Hydroxycineole",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.99",
        "pkb": "1:2:-4.22;1:12:-3.24",
        "smiles": "CC12CCC(C(O)C1)C(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daphnetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydroxycoumarin; 7,8-dihydroxycoumarin; Daphnetin",
            "KEGG: C03093",
            "MetaCyc: 78-DIHYDROXYCOUMARIN; CPD-14427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.15,
        "deltagerr": 1.79,
        "formula": "C9H6O4",
        "id": "cpd01985",
        "inchikey": "ATEFPOUAMCWAQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Daphnetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.14;1:12:8.05",
        "pkb": "1:8:-4.68;1:12:-7.53;1:13:-6.95",
        "smiles": "O=c1ccc2ccc(O)c(O)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Aminoacyl-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Aminoacyl-L-histidine",
            "KEGG: C03095"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N3O3R",
        "id": "cpd01986",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "N-Aminoacyl-L-histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.76;1:6:2.94;1:12:13.10",
        "pkb": "1:10:1.84;1:14:6.55",
        "smiles": "*C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic hydroxy acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic hydroxy acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5O2",
        "id": "cpd01987",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "Aromatic hydroxy acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Aryl beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl beta-D-glucoside; Phenyl beta-D-glucopyranoside; Phenylglucoside; phenyl-beta-D-glucoside",
            "EcoCyc: CPD0-1667",
            "KEGG: C03097; C11611",
            "MetaCyc: CPD0-1667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.7,
        "deltagerr": 1.1,
        "formula": "C12H16O6",
        "id": "cpd01988",
        "inchikey": "NEZJDVYDSZTRFS-RMPHRYRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Aryl beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.20;1:10:14.42;1:14:13.20;1:15:15.03",
        "pkb": "1:3:-4.30;1:4:-5.36;1:6:-3.95;1:10:-3.68;1:14:-3.65;1:15:-2.98",
        "smiles": "OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl isothiocyanate; benzylisothiocyanate",
            "AraCyc: BENZYL-ISOTHIOCYANATE",
            "KEGG: C03098",
            "MetaCyc: BENZYL-ISOTHIOCYANATE",
            "PlantCyc: BENZYL-ISOTHIOCYANATE",
            "SoyCyc: BENZYL-ISOTHIOCYANATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7NS",
        "id": "cpd01989",
        "inchikey": "MDKCFLQDBWCQCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Benzyl isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:0.34",
        "smiles": "S=C=NCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclobutadipyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclobutadipyrimidine; Cyclobutadipyrimidine (in DNA)",
            "KEGG: C03103"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32N4O12P2",
        "id": "cpd01990",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "Cyclobutadipyrimidine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Cytidylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-CMP; 2'-Cytidylic acid; 2'-cytidylic acid; 2'CMP; Cytidine 2'-monophosphate; Cytidine 2'-phosphate; cytidine 2'-monophosphate; cytidine 2'-phosphate",
            "EcoCyc: CPD-3710",
            "KEGG: C03104",
            "MetaCyc: CPD-3710"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -207.31,
        "deltagerr": 1.0,
        "formula": "C9H12N3O8P",
        "id": "cpd01991",
        "inchikey": "YQUAKORMLHPSLZ-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "2'-Cytidylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.02;1:16:0.65;1:17:5.77;1:20:14.70;1:21:19.22",
        "pkb": "1:4:-4.80;1:10:-3.68;1:12:4.18;1:20:-2.98",
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucono-1,4-lactone",
            "KEGG: C03107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.78,
        "deltagerr": 1.15,
        "formula": "C6H10O6",
        "id": "cpd01992",
        "inchikey": "SXZYCXMUPBBULW-RYJUONAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "D-Glucono-1,4-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.93;1:9:13.17;1:10:11.62;1:12:15.54",
        "pkb": "1:6:-3.74;1:9:-3.53;1:10:-4.26;1:11:-7.45;1:12:-2.97",
        "smiles": "O=C1O[C@H](C(O)CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucosylsphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucosylsphingosine; D-glucosyl-sphingosine; beta-D-glucosylsphingosine",
            "KEGG: C03108",
            "MetaCyc: CPD-13297"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 266.73,
        "deltagerr": 1.43,
        "formula": "C24H48NO7",
        "id": "cpd01993",
        "inchikey": "HHJTWTPUPVQKNA-JIAPQYILSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "D-Glucosylsphingosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.21;1:11:14.56;1:13:13.16;1:14:15.08;1:18:14.02",
        "pkb": "1:2:-4.39;1:4:-6.25;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98;1:16:9.12;1:18:-3.16",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Threose 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Threose 4-phosphate",
            "KEGG: C03109"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -278.03,
        "deltagerr": 0.25,
        "formula": "C4H7O7P",
        "id": "cpd01994",
        "inchikey": "NGHMDNPXVRFFGS-QWWZWVQMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "D-Threose 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.48;1:4:6.51;1:9:14.19;1:11:12.45",
        "pkb": "1:9:-3.57;1:11:-3.88;1:12:-7.63",
        "smiles": "O=C[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetylcephalosporin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Deacetylcephalosporin C; deacetylcephalosporin C; deacetylcephalosporin-C",
            "KEGG: C03112",
            "MetaCyc: DEACETYLCEPHALOSPORIN-C"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -219.1,
        "deltagerr": 1.94,
        "formula": "C14H18N3O7S",
        "id": "cpd01995",
        "inchikey": "XWCFYHBHOFBVIV-JWKOBGCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Deacetylcephalosporin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.72;1:10:11.96;1:13:3.52;1:16:15.09;1:24:1.83",
        "pkb": "1:16:-2.79;1:18:-1.57;1:23:9.22",
        "smiles": "[NH3+][C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisopropyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxy-isopropoxy-phosphinoyl)oxypropane; Diisopropyl phosphate; diisopropyl phosphate",
            "EcoCyc: DIISOPROPYL-PHOSPHATE",
            "KEGG: C03113",
            "MetaCyc: DIISOPROPYL-PHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -238.44,
        "deltagerr": 0.69,
        "formula": "C6H14O4P",
        "id": "cpd01996",
        "inchikey": "WZPMZMCZAGFKOC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Diisopropyl phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.89",
        "pkb": "",
        "smiles": "CC(C)OP(=O)([O-])OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dmbzid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dimethylbenzimidazole; 5,6-dimethylbenzimidazole; DMB; Dimethylbenzimidazole; dimethylbenzimidazole",
            "BiGG: dmbzid",
            "ChlamyCyc: DIMETHYLBENZIMIDAZOLE",
            "EcoCyc: DIMETHYLBENZIMIDAZOLE",
            "KEGG: C03114",
            "MetaCyc: DIMETHYLBENZIMIDAZOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.6,
        "deltagerr": 1.01,
        "formula": "C9H10N2",
        "id": "cpd01997",
        "inchikey": "LJUQGASMPRMWIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Dimethylbenzimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.73",
        "pkb": "1:7:6.43",
        "smiles": "Cc1cc2nc[nH]c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farnesyl triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Farnesyl triphosphate; farnesyl triphosphate",
            "KEGG: C03115",
            "MetaCyc: CPD-491"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -341.97,
        "deltagerr": 1.88,
        "formula": "C15H26O10P3",
        "id": "cpd01998",
        "inchikey": "QIOOKVHMPPJVHS-YFVJMOTDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "Farnesyl triphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.29;1:9:0.89;1:14:2.53;1:15:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdpdr",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-D-mannose; GDP-6-deoxy-alpha-D-mannose; GDP-D-rhamnose; GDP-alpha-D-rhamnose",
            "KEGG: C03117",
            "MetaCyc: CPD-353",
            "RiceCyc: CPD-353",
            "SorghumCyc: CPD-353",
            "iMO1053-PAO1: gdpdr"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -636.85,
        "deltagerr": 3.68,
        "formula": "C16H23N5O15P2",
        "id": "cpd01999",
        "inchikey": "LQEBEXMHBLQMDB-GDJBGNAASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "GDP-D-rhamnose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.59;1:15:10.15;1:19:13.99;1:23:3.18;1:27:1.73;1:33:12.03;1:36:14.82;1:38:13.26",
        "pkb": "1:14:-3.85;1:19:-3.67;1:33:-3.96;1:36:-3.68;1:38:-3.61",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycerophosphodiester",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycerophosphodiester",
            "KEGG: C03120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7O6PR",
        "id": "cpd02000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Glycerophosphodiester",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.57;1:6:13.64;1:10:2.72",
        "pkb": "1:1:-2.97;1:6:-3.39",
        "smiles": "*OP(=O)([O-])OC[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein inositol",
            "KEGG: C03121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H56N4O24",
        "id": "cpd02001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.0,
        "name": "Glycoprotein inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haloaromatic compound",
        "abstract_compound": null,
        "aliases": [
            "Name: Haloaromatic compound",
            "KEGG: C03122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5R",
        "id": "cpd02002",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "Haloaromatic compound",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1(ccccc1)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Aspartylhydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Aspartylhydroxamate; beta-L-Aspartylhydroxamate; beta-L-aspartylhydroxamate",
            "EcoCyc: CPD-11551",
            "KEGG: C03124",
            "MetaCyc: CPD-11551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.35,
        "deltagerr": 0.72,
        "formula": "C4H8N2O4",
        "id": "cpd02003",
        "inchikey": "ZBYVTTSIVDYQSO-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-Aspartylhydroxamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:1.77;1:8:17.26;1:10:8.97",
        "pkb": "1:4:8.05;1:9:-9.12;1:10:-5.47",
        "smiles": "[NH3+][C@@H](CC(=O)NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Iduronate 2-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Iduronate 2-sulfate",
            "KEGG: C03126"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -376.0,
        "deltagerr": 1.62,
        "formula": "C6H8O10S",
        "id": "cpd02004",
        "inchikey": "COJBCAMFZDFGFK-HNFCZKTMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "L-Iduronate 2-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.82;1:8:11.30;1:10:19.84;1:11:14.24;1:12:-2.14;1:16:2.77",
        "pkb": "1:6:-3.72;1:7:-4.45;1:8:-4.43;1:11:-3.73",
        "smiles": "O=C([O-])[C@@H]1OC(O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMF",
        "abstract_compound": null,
        "aliases": [
            "Name: DMF; N,N-Dimethylformamide; N,N-Dimethylmethanamide",
            "EcoCyc: CPD-581",
            "KEGG: C03134",
            "MetaCyc: CPD-581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.18,
        "deltagerr": 0.98,
        "formula": "C3H7NO",
        "id": "cpd02005",
        "inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "DMF",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-1.26",
        "smiles": "CN(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-hexosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-hexosamine",
            "KEGG: C03136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd02006",
        "inchikey": "OVRNDRQMDRJTHS-BKJPEWSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-D-hexosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.81;1:6:14.29;1:8:11.60;1:10:13.45;1:12:14.92",
        "pkb": "1:6:-3.52;1:7:-4.53;1:8:-4.23;1:10:-3.63;1:12:-2.98;1:15:-1.57",
        "smiles": "CC(=O)NC1C(O)O[C@H](CO)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-acetyl-D-tryptophan; N-Acetyl-D-tryptophan; N-acetyl-D-tryptophan",
            "KEGG: C03137",
            "MetaCyc: N-ACETYL-D-TRYPTOPHAN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 66.97,
        "deltagerr": 1.06,
        "formula": "C13H13N2O3",
        "id": "cpd02007",
        "inchikey": "DZTHIGRZJZPRDV-GFCCVEGCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "N-Acetyl-D-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.17;1:12:14.37;1:15:4.12",
        "pkb": "1:18:-1.98",
        "smiles": "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Amidino-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanidinosuccinic acid; N-Amidino-L-aspartate; N-Amidino-L-aspartic acid; N-amidino-L-aspartate; N-amidino-L-aspartic acid; guanidinosuccinic acid",
            "KEGG: C03139",
            "MetaCyc: CPD-599"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.7,
        "deltagerr": 1.33,
        "formula": "C5H8N3O4",
        "id": "cpd02008",
        "inchikey": "VVHOUVWJCQOYGG-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "N-Amidino-L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.95;1:6:2.98",
        "pkb": "1:8:-2.98;1:11:12.23",
        "smiles": "NC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Amidino-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Amidino-L-glutamate",
            "KEGG: C03140"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.54,
        "deltagerr": 1.33,
        "formula": "C6H10N3O4",
        "id": "cpd02009",
        "inchikey": "RHVVRMJOHATSPD-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "N-Amidino-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.98;1:7:3.03",
        "pkb": "1:10:-2.80;1:13:12.17",
        "smiles": "NC(=[NH2+])N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzoylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Benzoylaminobenzoic acid; 2-benzamidobenzoate; N-Benzoylanthranilate; N-benzoylanthranilate; N-bezoylanthranilate",
            "CornCyc: CPD-423",
            "KEGG: C03141",
            "MaizeCyc: CPD-423",
            "MetaCyc: CPD-423",
            "PlantCyc: CPD-423"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 46.17,
        "deltagerr": 1.25,
        "formula": "C14H10NO3",
        "id": "cpd02010",
        "inchikey": "WXVLIIDDWFGYCV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "N-Benzoylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.79;1:17:3.55",
        "pkb": "1:18:-4.00",
        "smiles": "O=C(Nc1ccccc1C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-D-Glucosylarylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-D-Glucosylarylamine; N-D-glucosylarylamine",
            "KEGG: C03142",
            "MetaCyc: D-GLUCOSYLARYLAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.25,
        "deltagerr": 0.9,
        "formula": "C12H17NO5",
        "id": "cpd02011",
        "inchikey": "LKZGXPMJCWRGTC-RMPHRYRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "N-D-Glucosylarylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.86;1:6:12.20;1:9:14.50;1:11:13.56;1:12:15.11",
        "pkb": "1:3:-4.32;1:4:0.59;1:6:-3.78;1:9:-3.66;1:11:-3.65;1:12:-2.98",
        "smiles": "OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fmet",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-L-methionine; N-Formylmethionine; N-formyl-L-methionine; N-formyl-methionine; fMet; formylmethionine",
            "BiGG: fmet",
            "EcoCyc: N-FORMYLMETHIONINE",
            "KEGG: C03145",
            "MetaCyc: N-FORMYLMETHIONINE",
            "SorghumCyc: N-FORMYLMETHIONINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 0.46,
        "deltagerr": 1.58,
        "formula": "C6H10NO3S",
        "id": "cpd02012",
        "inchikey": "PYUSHNKNPOHWEZ-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "N-Formyl-L-methionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.93;1:9:15.90",
        "pkb": "1:11:-1.44",
        "smiles": "CSCC[C@H](NC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Glycolyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Glycolyl-D-glucosamine",
            "KEGG: C03146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.59,
        "deltagerr": 0.49,
        "formula": "C8H15NO7",
        "id": "cpd02013",
        "inchikey": "KSWRTSFNOKOHBE-PNAXYBNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "N-Glycolyl-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.48;1:6:14.02;1:8:11.45;1:10:13.10;1:12:15.01;1:15:14.49",
        "pkb": "1:6:-3.52;1:7:-4.38;1:8:-4.23;1:10:-3.63;1:12:-2.98;1:15:-3.39;1:16:-6.34",
        "smiles": "O=C(CO)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Malonylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Malonylanthranilate; N-malonylanthranilate",
            "KEGG: C03147",
            "MetaCyc: CPD-422"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -96.16,
        "deltagerr": 0.78,
        "formula": "C10H7NO5",
        "id": "cpd02014",
        "inchikey": "ZDSSCYCDBASEJQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Malonylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.19;1:10:14.06;1:15:3.19",
        "pkb": "1:14:-7.88",
        "smiles": "O=C([O-])CC(=O)Nc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Phosphotaurocyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(omega)-Phosphotaurocyamine; N(omega)-phosphotaurocyamine; N-Phosphotaurocyamine; N-phosphotaurocyamine; Nomega-phosphotaurocyamine; Taurocyamine phosphate; [phosphonoamino-(2-sulfoethylamino)methylene]ammonium; taurocyamine phosphate",
            "KEGG: C03149",
            "MetaCyc: CPD-12603"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -311.41,
        "deltagerr": 1.94,
        "formula": "C3H8N3O6PS",
        "id": "cpd02015",
        "inchikey": "JOYGYOHHMWVUFM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "N-Phosphotaurocyamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.50;1:5:-4.34;1:9:17.02;1:12:-0.81;1:14:3.72",
        "pkb": "1:1:-1.43;1:10:13.36;1:12:-8.31",
        "smiles": "[NH2+]=C(NCCS(=O)(=O)[O-])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rnam",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(beta-D ribofuranosyl)nicotinamide; 1-(beta-D-Ribofuranosyl)nicotinamide; N-Ribosylnicotinamide; N-ribosyl-nicotinamide; Nicotinamide-beta-riboside; nicotinamide ribonucleoside; nicotinamide ribose; nicotinamide riboside; nicotinamide-beta-riboside; ribosylnicotinamide",
            "AraCyc: NICOTINAMIDE_RIBOSE",
            "BiGG: rnam",
            "BrachyCyc: NICOTINAMIDE_RIBOSE",
            "KEGG: C03150",
            "MetaCyc: NICOTINAMIDE_RIBOSE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 14.55,
        "deltagerr": 1.03,
        "formula": "C11H15N2O5",
        "id": "cpd02016",
        "inchikey": "JLEBZPBDRKPWTD-TURQNECASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "N-Ribosylnicotinamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.93;1:9:11.99;1:13:13.68;1:16:14.74;1:17:11.39",
        "pkb": "1:3:-4.57;1:9:-4.22;1:13:-3.73;1:16:-2.98;1:18:-1.63",
        "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Acylated Lys-CH2Cl",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-Acylated Lys-CH2Cl",
            "KEGG: C03152"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15ClN2O2R",
        "id": "cpd02017",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "N2-Acylated Lys-CH2Cl",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.87;1:11:17.05",
        "pkb": "1:1:10.17;1:10:-8.44;1:14:1.79",
        "smiles": "*C(=O)NC(CCCC[NH3+])C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "co3153",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-5-(methylamino)-5-oxopentanoate; (2S)-2-amino-5-(methylamino)-5-oxopentanoic acid; GMA; N5-Methyl-L-glutamine; N5-methyl-L-glutamine; N5-methylglutamine; gamma-L-glutamyl methylamide; gamma-glutamyl methylamide; methylglutamine",
            "AraCyc: N5-METHYLGLUTAMINE",
            "EcoCyc: N5-METHYLGLUTAMINE",
            "KEGG: C03153",
            "MetaCyc: N5-METHYLGLUTAMINE",
            "PlantCyc: N5-METHYLGLUTAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.26,
        "deltagerr": 0.65,
        "formula": "C6H12N2O3",
        "id": "cpd02018",
        "inchikey": "ONXPDKGXOOORHB-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N5-Methyl-L-glutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.91;1:8:2.26",
        "pkb": "1:9:-1.62;1:11:9.31",
        "smiles": "CNC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6'-Acetylkanamycin-B",
        "abstract_compound": null,
        "aliases": [
            "Name: N6'-Acetylkanamycin-B; N6'-acetylkanamycin-B",
            "KEGG: C03154",
            "MetaCyc: N6-ACETYLKANAMYCIN-B"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 46.11,
        "deltagerr": 2.6,
        "formula": "C20H43N5O11",
        "id": "cpd02019",
        "inchikey": "JVNRAWAXQAGKBK-HLIGCJFYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "N6'-Acetylkanamycin-B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.93;1:27:12.44;1:32:14.43;1:33:13.41",
        "pkb": "1:10:7.46;1:17:9.47;1:18:8.80;1:19:-3.63;1:27:-3.78;1:30:8.13;1:32:-3.51;1:33:-3.62",
        "smiles": "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Feruloylgalactarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-(E)-O-Feruloylgalactaric acid; 2'-(E)-O-feruloylgalactaric acid; O-Feruloylgalactarate; O-Feruloylgalactaric acid; O-feruloylgalactarate; O-feruloylgalactaric acid",
            "KEGG: C03156",
            "MetaCyc: CPD-413"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -359.16,
        "deltagerr": 1.6,
        "formula": "C16H16O11",
        "id": "cpd02020",
        "inchikey": "JZRAOXRUPYISEN-GMXSZMJHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "O-Feruloylgalactarate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.79;1:3:18.52;1:8:12.71;1:10:14.96;1:12:13.62;1:13:3.48;1:27:9.87",
        "pkb": "1:8:-3.75;1:10:-3.73;1:12:-4.25;1:27:-5.09",
        "smiles": "COc1cc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sbzcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3'-carboxypropionyl)benzoyl-CoA; 2-Succinylbenzoyl-CoA; 2-succinylbenzoyl-CoA; 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA; 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA; O-Succinylbenzoyl-CoA; Succinylbenzoyl-CoA; o-Succinylbenzoyl-CoA; o-succinylbenzoyl-CoA; succinylbenzoyl-CoA",
            "AraCyc: CPD-6972",
            "BiGG: sbzcoa",
            "BrachyCyc: CPD-6972",
            "KEGG: C03160",
            "MetaCyc: CPD-6972"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -859.92,
        "deltagerr": 3.72,
        "formula": "C32H39N7O20P3S",
        "id": "cpd02021",
        "inchikey": "KVAQAPQXOXTRAE-HSJNEKGZSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 967.0,
        "name": "Succinylbenzoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.22;1:34:0.92;1:35:5.94;1:49:0.83;1:62:4.11",
        "pkb": "1:41:-1.06;1:43:4.95;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthrene-3,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphenanthrene; 3,4-dihydroxyphenanthrene; Phenanthrene-3,4-diol; phenanthrene-3,4-diol",
            "KEGG: C03164",
            "MetaCyc: PHENANTHRENE-34-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.31,
        "deltagerr": 3.01,
        "formula": "C14H10O2",
        "id": "cpd02022",
        "inchikey": "RLZZZVKAURTHCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Phenanthrene-3,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.93;1:15:12.41",
        "pkb": "1:10:-6.42;1:15:-6.31",
        "smiles": "Oc1ccc2ccc3ccccc3c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoguanidinoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanidinoacetate phosphate; Nomega-phosphoguanidinoacetate; Phosphoguanidinoacetate; guanidinoacetate-P; guanidinoacetate-phosphate; guanidoacetate phosphate; guanidoacetate-P; phosphoguanidinoacetate; phosphoguanidoacetate",
            "KEGG: C03166",
            "MetaCyc: GUANIDINO-ACETATE-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -216.48,
        "deltagerr": 1.78,
        "formula": "C3H6N3O5P",
        "id": "cpd02023",
        "inchikey": "UUZLOPBEONRDRY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Phosphoguanidinoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.03;1:6:3.14;1:8:-1.05;1:10:3.97",
        "pkb": "1:3:-5.57;1:8:-8.31;1:11:13.34",
        "smiles": "[NH2+]=C(NCC(=O)[O-])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppaca",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxoethylphosphonate; 2-Phosphonoacetaldehyde; 2-phosphonoacetaldehyde; Phosphonoacetaldehyde; acetylphosphonate; phosphonic acid, (2-oxoethyl)-; phosphonoacetaldehyde",
            "AlgaGEM: S_Phosphonoacetaldehyde_c",
            "BiGG: Pald",
            "EcoCyc: CPD-551",
            "KEGG: C03167",
            "MetaCyc: CPD-551"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -191.5,
        "deltagerr": 1.74,
        "formula": "C2H4O4P",
        "id": "cpd02024",
        "inchikey": "YEMKIGUKNDOZEG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Phosphonoacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.12;1:4:8.19;1:5:1.69",
        "pkb": "1:7:-7.26",
        "smiles": "O=CCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-D-Ribosylpyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-D-Ribosylpyrimidine; Pyrimidine nucleoside",
            "KEGG: C03169"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -90.56,
        "deltagerr": 1.99,
        "formula": "C9H13N2O4",
        "id": "cpd02025",
        "inchikey": "UAGYHIZGHDGMCY-FNCVBFRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "N-D-Ribosylpyrimidine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.32;1:9:11.72;1:13:13.66;1:15:14.62",
        "pkb": "1:3:-5.13;1:9:-4.22;1:11:-4.15;1:13:-3.73;1:15:-2.98",
        "smiles": "OC[C@H]1O[C@@H]([n+]2cccnc2)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TSST",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized trypanothione; TSST; Trypanothione disulfide; oxidized trypanothione; trypanothione disulfide",
            "AraGEM: S_Trypanothione_32_disulfide_c",
            "KEGG: C03170",
            "MetaCyc: TRYPANOTHIONE-DISULFIDE",
            "iRS1563: M_C03170_c",
            "iRS1597: C03170_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -315.64,
        "deltagerr": 4.43,
        "formula": "C27H48N9O10S2",
        "id": "cpd02026",
        "inchikey": "LZMSXDHGHZKXJD-WPOPZESYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 722.0,
        "name": "TSST",
        "notes": [
            "GC"
        ],
        "pka": "1:2:11.84;1:20:1.44;1:33:12.74;1:37:12.28;1:47:2.05",
        "pkb": "1:18:8.98;1:25:10.27;1:46:9.54",
        "smiles": "[NH3+][C@@H](CCC(=O)NC1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mmet",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Methyl-L-methionine; S-methyl-L-methionine; S-methylmethionine",
            "AraCyc: CPD-397",
            "BiGG: mmet",
            "BrachyCyc: CPD-397",
            "KEGG: C03172",
            "MetaCyc: CPD-397"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -66.43,
        "deltagerr": 2.09,
        "formula": "C6H14NO2S",
        "id": "cpd02027",
        "inchikey": "YDBYJHTYSHBBAU-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "S-Methyl-L-methionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:2.24",
        "pkb": "1:4:9.41",
        "smiles": "C[S+](C)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Methylthioglycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Methylthio)acetic acid; (methylsulfanyl)acetate; (methylthio)acetic acid; S-(methylsulfanyl)glycolate; S-Methylthioglycolate; S-methylthioglycolate",
            "KEGG: C03173",
            "MetaCyc: S-METHYLTHIOGLYCOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.69,
        "deltagerr": 0.98,
        "formula": "C3H5O2S",
        "id": "cpd02028",
        "inchikey": "HGTBAIVLETUVCG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "S-Methylthioglycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.36",
        "pkb": "",
        "smiles": "CSCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Succinylglutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Succinylglutathione; S-succinylglutathione",
            "KEGG: C03174",
            "MetaCyc: CPD-549"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -147.97,
        "deltagerr": 1.26,
        "formula": "C14H19N3O9S",
        "id": "cpd02029",
        "inchikey": "CEWPGJBJGGBRQM-YUMQZZPRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "S-Succinylglutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.29;1:4:14.35;1:7:12.14;1:13:1.75;1:26:3.91",
        "pkb": "1:15:9.31;1:16:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "skm5p",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phosphoshikimate; Shikimate 3-phosphate; Shikimate 5-phosphate; Shikimate5-phosphate; shikimate 3-phosphate; shikimate 5-phosphate; shikimate-3-P; shikimate-3-phosphate; shikimate-5-P; shikimate-5-phosphate",
            "AraCyc: SHIKIMATE-5P",
            "BiGG: skm5p",
            "BrachyCyc: SHIKIMATE-5P",
            "KEGG: C03175",
            "MetaCyc: SHIKIMATE-5P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -312.91,
        "deltagerr": 1.36,
        "formula": "C7H8O8P",
        "id": "cpd02030",
        "inchikey": "QYOJSKGCWNAKGW-PBXRRBTRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "3-phosphoshikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.32;1:4:6.45;1:10:13.12;1:13:14.95;1:15:3.91",
        "pkb": "1:10:-3.62;1:13:-3.23",
        "smiles": "O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steroid hydroperoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Steroid hydroperoxide",
            "KEGG: C03176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.74,
        "deltagerr": 7.27,
        "formula": "C19H32O2",
        "id": "cpd02031",
        "inchikey": "HJVRTUSHHWYOIN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Steroid hydroperoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:18:11.73",
        "pkb": "1:17:-5.07;1:18:-4.23",
        "smiles": "CC12CCCC1C1CCC3CC(OO)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptamine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptamine phosphate",
            "KEGG: C03177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -219.7,
        "deltagerr": 1.94,
        "formula": "C6H15N2O7P",
        "id": "cpd02032",
        "inchikey": "JOZGBZPOJJCPEP-FAEUDGQSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Streptamine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.23;1:4:6.21;1:10:13.08;1:12:13.69;1:16:14.31",
        "pkb": "1:10:-3.49;1:12:-3.49;1:14:7.22;1:15:8.92;1:16:-3.30",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydroxypteridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahydroxypteridine; tetrahydroxypteridine",
            "KEGG: C03178",
            "MetaCyc: TETRAHYDROXYPTERIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.31,
        "deltagerr": 2.11,
        "formula": "C6H4N4O4",
        "id": "cpd02033",
        "inchikey": "MVKRISPIRVEPFM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Tetrahydroxypteridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.30;1:12:10.38;1:13:13.35;1:14:12.49",
        "pkb": "1:4:-6.55;1:6:-2.44;1:10:-6.19;1:12:-8.05;1:13:-8.72;1:14:-7.32",
        "smiles": "Oc1nc(O)c2nc(O)c(O)nc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-Gly-Pro-Leu-Gly-Pro",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbobenzoxyglycyl-prolyl-leucyl-glycyl-proline; N-[(Phenylmethoxy)carbonyl]glycyl-L-prolyl-L-leucylglycyl-L-proline; Z-Gly-Pro-Leu-Gly-Pro",
            "KEGG: C03183"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -198.1,
        "deltagerr": 3.3,
        "formula": "C28H38N5O8",
        "id": "cpd02034",
        "inchikey": "DGRDYZZPQWDRBB-FKBYEOEOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.0,
        "name": "Z-Gly-Pro-Leu-Gly-Pro",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.35;1:6:17.48;1:21:12.12;1:24:12.72;1:36:3.68",
        "pkb": "1:27:-3.42;1:28:-4.44",
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinc protoporphyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinc protoporphyrin; Zinc protoporphyrin-9",
            "KEGG: C03184"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H30N4O4Zn",
        "id": "cpd02035",
        "inchikey": "FUTVBRXUIKZACV-RGGAHWMASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.0,
        "name": "Zinc protoporphyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:34:3.70;1:42:4.26",
        "pkb": "1:18:2.99;1:19:2.42",
        "smiles": "C=CC1=C(C)/C2=C/c3c(C)c(CCC(=O)[O-])c4n3[Zn]n3/c(c(C)c(C=C)/c3=C/C3=N/C(=C\\4)C(CCC(=O)[O-])=C3C)=C\\C1=N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-6-deoxy-L-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-6-deoxy-L-talose; dTDP-6-deoxy-beta-L-talose; dTDP-L-pneumose; dTDP-beta-L-pneumose",
            "KEGG: C03187",
            "MetaCyc: CPD-344"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -440.81,
        "deltagerr": 1.32,
        "formula": "C16H24N2O15P2",
        "id": "cpd02036",
        "inchikey": "ZOSQFDVXNQFKBY-ONRKHWABSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-6-deoxy-L-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.73;1:30:12.22;1:33:14.83;1:35:13.21",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.96;1:33:-3.68;1:35:-3.61",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sn-Glyceryl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: sn-Glyceryl phosphate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H8O6P",
        "id": "cpd02037",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "sn-Glyceryl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(+)-Bornyl-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Bornyl diphosphate; (+)-Bornyl-diphosphate; (+)-bornyl-diphosphate; (-)-bornyl-diphosphate",
            "KEGG: C03190",
            "MetaCyc: +-bornyl-diphosphate; --bornyl-diphosphate; CPD-14038; CPD-215",
            "PlantCyc: CPD-14038; CPD-215"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -463.75,
        "deltagerr": 6.17,
        "formula": "C10H18O7P2",
        "id": "cpd02038",
        "inchikey": "VZPAJODTZAAANV-ZCUBBSJVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "(+)-Bornyl-diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.42;1:4:1.77;1:8:3.21",
        "pkb": "",
        "smiles": "CC1(C)C2CCC1(C)[C@@H](OP(=O)([O-])OP(=O)([O-])O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "appl",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1-Amino-2-propanol; (R)-1-Aminopropan-2-ol",
            "BiGG: appl",
            "KEGG: C03194",
            "iMO1053-PAO1: 1ap2ol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 50.91,
        "deltagerr": 0.41,
        "formula": "C3H10NO",
        "id": "cpd02039",
        "inchikey": "HXKKHQJGJAFBHI-GSVOUGTGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "1-Aminopropan-2-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.30",
        "pkb": "1:4:-2.67;1:5:9.60",
        "smiles": "C[C@@H](O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-10-Hydroxystearate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-10-Hydroxystearate",
            "KEGG: C03195",
            "MetaCyc: CPD-57"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 244.12,
        "deltagerr": 1.36,
        "formula": "C18H35O3",
        "id": "cpd02040",
        "inchikey": "PAZZVPKITDJCPV-QGZVFWFLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "(R)-10-Hydroxystearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.48;1:20:4.95",
        "pkb": "1:5:-1.27",
        "smiles": "CCCCCCCC[C@@H](O)CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S2hglut",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxypentanedioic acid; (S)-2-Hydroxyglutarate; (S)-2-hydroxyglutarate; (S)-2-hydroxyglutaric acid; L-2-hydroxyglutarate; L-2-hydroxyglutaric acid",
            "AraCyc: CPD-381",
            "BiGG: S2hglut",
            "BrachyCyc: CPD-381",
            "KEGG: C03196",
            "MetaCyc: CPD-381"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -143.16,
        "deltagerr": 0.71,
        "formula": "C5H6O5",
        "id": "cpd02041",
        "inchikey": "HWXBTNAVRSUOJR-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "(S)-2-Hydroxyglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.29;1:6:3.28;1:9:4.16",
        "pkb": "1:4:-3.81",
        "smiles": "O=C([O-])CC[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-Hydroxybutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxybutanoate; (S)-3-hydroxybutanoate; (S)-3-hydroxybutanoic acid; (S)-3-hydroxybutyric acid; (S)-hydroxybutanoate",
            "EcoCyc: CPD-1843",
            "KEGG: C03197",
            "MetaCyc: CPD-1843"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -52.1,
        "deltagerr": 0.21,
        "formula": "C4H7O3",
        "id": "cpd02042",
        "inchikey": "WHBMMWSBFZVSSR-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "(S)-3-Hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.70;1:6:4.41",
        "pkb": "1:4:-2.62",
        "smiles": "C[C@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-4-Hydroxymandelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate; (S)-2-hydroxy-2-(4-hydroxyphenyl)acetate; (S)-4-Hydroxymandelate; (S)-4-hydroxymandelate; L-4-hydroxymandelate; L-p-hydroxymandelate",
            "KEGG: C03198",
            "MetaCyc: CPD-106",
            "iRS1563: M_C03198_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.61,
        "deltagerr": 0.64,
        "formula": "C8H7O4",
        "id": "cpd02043",
        "inchikey": "YHXHKYRQLYQUIH-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "(S)-4-Hydroxymandelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.71;1:8:3.30;1:12:9.48",
        "pkb": "1:4:-4.11;1:12:-5.96",
        "smiles": "O=C([O-])[C@@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Didecanoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Didecanoyl-sn-glycerol; 1,2-Didecanoylglycerol; 1,2-didecanoylglycerol",
            "KEGG: C03199",
            "MetaCyc: 12-DIDECANOYLGLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.16,
        "deltagerr": 1.82,
        "formula": "C23H44O5",
        "id": "cpd02044",
        "inchikey": "GNSDEDOVXZDMKM-NRFANRHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "1,2-Didecanoylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.58",
        "pkb": "1:7:-2.98;1:10:-7.35;1:12:-6.74",
        "smiles": "CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-2-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-naphthoate; 1-Hydroxy-2-naphthoic acid; 1-Naphthol-2-carboxylic acid; 1-hydroxy-2-naphthoate",
            "AlgaGEM: S_1_45_Hydroxy_45_2_45_naphthoate_c",
            "KEGG: C03203",
            "MetaCyc: HYDROXYNAPHTHOATE",
            "iRS1563: M_C03203_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.72,
        "deltagerr": 1.53,
        "formula": "C11H7O3",
        "id": "cpd02045",
        "inchikey": "SJJCQDRGABAVBB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "1-Hydroxy-2-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.30;1:13:2.70",
        "pkb": "1:8:-6.41",
        "smiles": "O=C([O-])c1ccc2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Formyldihydrofolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Formyldihydrofolate; 10-formyldihydrofolate; H2-folate; N10-formyldihydrofolate",
            "EcoCyc: CPD-212",
            "KEGG: C03204",
            "MetaCyc: CPD-14932; CPD-212",
            "PlantCyc: CPD-212"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -139.92,
        "deltagerr": 3.19,
        "formula": "C20H19N7O7",
        "id": "cpd02046",
        "inchikey": "UXFQDXABPXWSTK-ZDUSSCGKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "10-Formyldihydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.63;1:13:17.53;1:24:15.03;1:30:3.13;1:33:3.96",
        "pkb": "1:3:0.63;1:6:-5.02;1:13:-1.48",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DOC",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Deoxycorticosterone; 11-deoxycorticosterone; 21-Hydroxy-4-pregnene-3,20-dione; 21-hydroxy-4-pregnene-3,20-dione; Cortexone; DOC; Deoxycorticosterone; Desoxycortone; cortexone; deoxycorticosterone",
            "BiGG: 11docrtstrn",
            "KEGG: C03205",
            "MetaCyc: 11-DEOXYCORTICOSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.77,
        "deltagerr": 6.87,
        "formula": "C21H30O3",
        "id": "cpd02047",
        "inchikey": "ZESRJSPZRDMNHY-YFWFAHHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "DOC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:24:13.86",
        "pkb": "1:16:-4.82;1:22:-7.95;1:24:-3.30",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Dehydrotetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide; 1-dimethylamino-2,4alpha,7,11-tetrahydroxy-11-methyl-4,5,6-trioxo- 4alpha,11,12,12alpha-tetrahydro-1H-tetracene-3-carboxamide; 12-Dehydrotetracycline; 12-dehydrotetracycline; 5a,11a-Dehydrotetracycline; 5a,11a-dehydrotetracycline",
            "KEGG: C03206",
            "MetaCyc: 12-DEHYDROTETRACYCLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.48,
        "deltagerr": 4.53,
        "formula": "C22H22N2O8",
        "id": "cpd02048",
        "inchikey": "DUAVZCXHIINBQU-ILGMQVKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "12-Dehydrotetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.01;1:16:3.19;1:23:13.55;1:27:15.57;1:32:7.92",
        "pkb": "1:7:-4.55;1:10:8.56;1:16:-6.50;1:23:-3.49;1:25:-8.05;1:26:-1.86;1:32:-6.03",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Dehydroprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16,17-Didehydroprogesterone; 16-Dehydroprogesterone; 16-dehydroprogesterone",
            "KEGG: C03207",
            "MetaCyc: 16-17-DIDEHYDROPROGESTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.95,
        "deltagerr": 6.85,
        "formula": "C21H28O2",
        "id": "cpd02049",
        "inchikey": "VRRHHTISESGZFN-RKFFNLMFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "16-Dehydroprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.49;1:22:19.69",
        "pkb": "1:21:-4.56;1:23:-5.17",
        "smiles": "CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-Dihydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Dihydroxybiphenyl; 2,2'-biphenol; 2,2'-biphenyldiol,; 2,2'-dihydroxy-1,1'-biphenyl; 2,2'-dihydroxybiphenyl; biphenyl-2,2'-diol; o,o'-biphenol; o,o'-dihydroxybiphenyl; o,o'-diphenol; o-dihydroxydiphenyl",
            "KEGG: C03209",
            "MetaCyc: CPD-14144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.49,
        "deltagerr": 1.3,
        "formula": "C12H10O2",
        "id": "cpd02050",
        "inchikey": "IMHDGJOMLMDPJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2,2'-Dihydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.21;1:11:13.77",
        "pkb": "1:8:-5.60;1:11:-5.60",
        "smiles": "Oc1ccccc1-c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alanopine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Iminodipropanoate; 2,2'-iminodipropanoate; Alanopine; alanopine; meso-N-(1-Carboxyethyl)-alanine; meso-N-(1-carboxyethyl)-alanine",
            "KEGG: C03210",
            "MetaCyc: CPD-310"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -57.45,
        "deltagerr": 0.85,
        "formula": "C6H10NO4",
        "id": "cpd02051",
        "inchikey": "FIOHTMQGSFVHEZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Alanopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:2.48;1:9:3.23",
        "pkb": "1:6:10.07",
        "smiles": "CC([NH2+]C(C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lumazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4(3H,8H)-Pteridinedione; 2,4-Dihydroxypteridine; 2,4-dihydroxypteridine; 24-DIHYDROXYPTERIDINE; Lumazine; Pteridine-2,4-dione",
            "KEGG: C03212",
            "MetaCyc: 24-DIHYDROXYPTERIDINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 19.23,
        "deltagerr": 0.78,
        "formula": "C6H3N4O2",
        "id": "cpd02052",
        "inchikey": "UYEUUXMDVNYCAM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Lumazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.03;1:7:5.97",
        "pkb": "1:4:-5.23;1:5:0.21",
        "smiles": "O=c1nc2[nH]ccnc-2c(=O)[n-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_65",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-oxobutanoate; 2-Amino-acetoacetate; 3-K-thr; 3-keto-thr; 3-ketothreonine; 3-oxothreonine",
            "BiGG: 2aobut",
            "KEGG: C03214",
            "MetaCyc: 3-K-THR",
            "iAG612: cbs_65"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.51,
        "deltagerr": 0.34,
        "formula": "C4H7NO3",
        "id": "cpd02053",
        "inchikey": "SAUCHDKDCUROAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "2-Amino-acetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.66;1:7:1.87",
        "pkb": "1:4:7.25;1:6:-8.10",
        "smiles": "CC(=O)C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Carboxy-D-arabinitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Carboxy-D-arabinitol; 2-carboxy-D-arabinitol; Hamamelose",
            "AraCyc: 2-CARBOXY-D-ARABINITOL",
            "DF_Athaliana: CPDQT-8",
            "KEGG: C03215",
            "MetaCyc: 2-CARBOXY-D-ARABINITOL",
            "PlantCyc: 2-CARBOXY-D-ARABINITOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.33,
        "deltagerr": 0.35,
        "formula": "C6H11O7",
        "id": "cpd02054",
        "inchikey": "XONDRGRALZTVKD-ZMIZWQJLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2-Carboxy-D-arabinitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.24;1:7:15.91;1:8:13.32;1:9:14.50;1:12:3.30;1:13:12.08",
        "pkb": "1:1:-3.22;1:7:-2.97;1:8:-3.53;1:9:-3.82;1:13:-4.69",
        "smiles": "O=C([O-])[C@@](O)(CO)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-D-ribosyl-base",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O3R",
        "id": "cpd02055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "2-Deoxy-D-ribosyl-base",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2-Hydroxy-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-oxoadipate; 2-hydroxy-3-oxoadipate; 5-hydroxylevulinate",
            "KEGG: C03217",
            "MetaCyc: CPD-621"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -168.59,
        "deltagerr": 0.38,
        "formula": "C6H6O6",
        "id": "cpd02056",
        "inchikey": "DVIFFQAOYQDXGL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "2-Hydroxy-3-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.52;1:8:3.02;1:11:3.93",
        "pkb": "1:4:-8.15;1:6:-4.56",
        "smiles": "O=C([O-])CCC(=O)C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylaminoadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylaminoadenosine",
            "KEGG: C03218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.26,
        "deltagerr": 3.11,
        "formula": "C11H16N6O4",
        "id": "cpd02057",
        "inchikey": "UZWXAPMSNDKDNK-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "2-Methylaminoadenosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.45;1:16:19.81;1:17:16.79;1:19:13.89;1:21:14.78",
        "pkb": "1:6:-5.63;1:9:0.53;1:14:-3.85;1:15:5.67;1:16:-6.06;1:17:-6.48;1:19:-3.67;1:21:-2.98",
        "smiles": "CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutyraldehyde oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Methylpropanal oxime; (E)-2-methylpropanal-oxime; (E)-2-methylpropionaldehyde oxime; (E)-2-methylpropionaldoxime; (E)-Isobutanal oxime; (E)-Isobutyraldehyde oxime; (E)-isobutyraldehyde oxime; (E)-isobutyraldoxime; 2-Methylpropanal oxime; Isobutanal oxime; Isobutyraldehyde oxime; isobutyraldehyde (E)-oxime",
            "KEGG: C03219",
            "MetaCyc: 2-METHYLPROPANAL-OXIME",
            "PlantCyc: 2-METHYLPROPANAL-OXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.82,
        "deltagerr": 3.18,
        "formula": "C4H9NO",
        "id": "cpd02058",
        "inchikey": "SYJPAKDNFZLSMV-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Isobutyraldehyde oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:11.19",
        "pkb": "1:3:3.40",
        "smiles": "CC(C)/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-cis,6-trans-Farnesol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6E)-Farnesol; (2Z,6E)-farnesol; (Z,E)-farnesol; 2-cis,6-trans-Farnesol; 2-cis,6-trans-farnesol; cis,trans-farnesol",
            "KEGG: C03220",
            "MetaCyc: 2-CIS6-TRANS-FARNESOL",
            "PlantCyc: 2-CIS6-TRANS-FARNESOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.46,
        "deltagerr": 1.65,
        "formula": "C15H26O",
        "id": "cpd02059",
        "inchikey": "CRDAMVZIKSXKFV-PVMFERMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "2-cis,6-trans-Farnesol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.33",
        "pkb": "1:16:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-dd2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Dodec-2-enoyl-CoA; (2E)-Dodecenoyl-CoA; (2E)-dodec-2-enoyl-CoA; (2E)-dodecenoyl-CoA; 2-trans-Dodecenoyl-CoA; 2-trans-dodecenoyl-CoA; trans-Dodec-2-enoyl-CoA; trans-dodec-2-enoyl-CoA",
            "AraCyc: CPD-7222",
            "BiGG: dd2coa; trans_dd2coa",
            "BrachyCyc: CPD-7222",
            "KEGG: C03221",
            "MetaCyc: CPD-7222"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -748.82,
        "deltagerr": 3.74,
        "formula": "C33H52N7O17P3S",
        "id": "cpd02060",
        "inchikey": "IRFYVBULXZMEDE-HENKSQNASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 944.0,
        "name": "(2E)-Dodecenoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxyphthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphthalate; 3,4-Dihydroxyphthalic acid; 3,4-dihydroxyphthalate",
            "KEGG: C03223",
            "MetaCyc: CPD-635"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.64,
        "deltagerr": 1.11,
        "formula": "C8H4O6",
        "id": "cpd02061",
        "inchikey": "QXGJCWSBOZXWOV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "3,4-Dihydroxyphthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.32;1:10:1.81;1:12:5.33;1:14:9.87",
        "pkb": "1:8:-6.66;1:14:-6.44",
        "smiles": "O=C([O-])c1ccc(O)c(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dibromo-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dibromo-L-tyrosine",
            "KEGG: C03224"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.5,
        "deltagerr": 3.16,
        "formula": "C9H8Br2NO3",
        "id": "cpd02062",
        "inchikey": "COESHZUDRKCEPA-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "3,5-Dibromo-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:6.75;1:13:0.36",
        "pkb": "1:9:-7.40;1:14:9.44",
        "smiles": "[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dinitro-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dinitro-L-tyrosine; 3,5-dinitro-L-tyrosine; 3,5-dinitrotyrosine; dinitro-L-tyrosine",
            "KEGG: C03225",
            "MetaCyc: DINITRO-L-TYROSINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8N3O7",
        "id": "cpd02063",
        "inchikey": "SAZOSDSFLRXREA-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "3,5-Dinitro-L-tyrosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:4.35;1:17:0.57",
        "pkb": "1:6:-7.50;1:18:9.38",
        "smiles": "[NH3+][C@@H](Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3dmubq9",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Demethylubiquinone-9",
            "KEGG: C03226",
            "iIN800: 3demubi",
            "iMO1053-PAO1: 3dmubq9",
            "iMO1056: 3dmubq9"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 164.64,
        "deltagerr": 5.07,
        "formula": "C53H79O4",
        "id": "cpd02064",
        "inchikey": "YFPCPZJYSKOLNK-NSCWJZNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 779.0,
        "name": "3-Demethylubiquinone-9",
        "notes": [
            "GC"
        ],
        "pka": "1:20:5.61",
        "pkb": "1:18:-5.02;1:20:-5.27",
        "smiles": "COC1=C([O-])C(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hLkynr",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-L-kynurenine",
            "AlgaGEM: S_3_45_Hydroxy_45_L_45_kynurenine_c",
            "AraGEM: S_3_45_Hydroxy_45_L_45_kynurenine_c",
            "BiGG: hLkynr",
            "KEGG: C03227",
            "Maize_C4GEM: S_3_45_Hydroxy_45_L_45_kynurenine_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.97,
        "deltagerr": 1.12,
        "formula": "C10H12N2O4",
        "id": "cpd02065",
        "inchikey": "VCKPUUFAIGNJHC-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3-Hydroxy-L-kynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.43;1:4:0.99;1:15:18.68;1:16:9.86",
        "pkb": "1:5:8.90;1:9:-9.90;1:15:3.37;1:16:-6.06",
        "smiles": "Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxycyclohexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxycyclohexanone; 3-hydroxycyclohexanone",
            "KEGG: C03228",
            "MetaCyc: 3-HYDROXYCYCLOHEXANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.56,
        "deltagerr": 1.62,
        "formula": "C6H10O2",
        "id": "cpd02066",
        "inchikey": "TWEVQGUWCLBRMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "3-Hydroxycyclohexanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.08",
        "pkb": "1:5:-2.76;1:7:-7.39",
        "smiles": "O=C1CCCC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Indoleglycolaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (Indol-3-yl)glycolaldehyde; 2-hydroxy-2-(1H-indol-3-yl)acetaldehyde; 3-Indoleglycolaldehyde; 3-indoleglycol aldehyde; indole-3-glycol aldehyde",
            "AraCyc: 3-INDOLYLGLYCOLALDEHYDE",
            "BrachyCyc: 3-INDOLYLGLYCOLALDEHYDE",
            "CornCyc: 3-INDOLYLGLYCOLALDEHYDE",
            "KEGG: C03230",
            "MetaCyc: 3-INDOLYLGLYCOLALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.47,
        "deltagerr": 1.02,
        "formula": "C10H9NO2",
        "id": "cpd02067",
        "inchikey": "XKZDNWMDLGQXML-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "3-Indoleglycolaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.13;1:12:12.96",
        "pkb": "1:12:-3.69;1:13:-7.68",
        "smiles": "O=CC(O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mgcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-Methylglutaconyl-1-CoA; (E)-3-methylglutaconyl-1-CoA; 3-Methylglutaconyl-CoA; 3-methylglutaconyl-CoA; trans-3-Methylglutaconyl-CoA; trans-3-methylglutaconyl-CoA",
            "AraCyc: TRANS-3-METHYL-GLUTACONYL-COA",
            "BiGG: 3mgcoa",
            "BrachyCyc: TRANS-3-METHYL-GLUTACONYL-COA",
            "KEGG: C03231",
            "MetaCyc: TRANS-3-METHYL-GLUTACONYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -469.86,
        "deltagerr": 2.07,
        "formula": "C27H37N7O19P3S",
        "id": "cpd02068",
        "inchikey": "GXKSHRDAHFLWPN-RKYLSHMCSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 889.0,
        "name": "3-Methylglutaconyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.22;1:34:0.92;1:35:5.95;1:49:0.83;1:56:4.17",
        "pkb": "1:41:-1.06;1:43:4.96;1:45:-7.46",
        "smiles": "C/C(=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3php",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-P-hydroxypyruvate; 3-Phosphohydroxypyruvate; 3-Phosphohydroxypyruvic acid; 3-Phosphonooxypyruvate; 3-Phosphonooxypyruvic acid; 3-p-OH-pyr; 3-p-OH-pyruvate; 3-p-hydroxy-pyr; 3-phospho-hydroxypyruvate; 3-phosphohydroxy-pyr; 3-phosphohydroxypyruvate; 3-phosphonooxypyruvate; 3-phosphooxypyruvate; phosphohydroxypyruate; phosphohydroxypyruvate",
            "AraCyc: 3-P-HYDROXYPYRUVATE",
            "BiGG: 3php",
            "BrachyCyc: 3-P-HYDROXYPYRUVATE",
            "KEGG: C03232",
            "MetaCyc: 3-P-HYDROXYPYRUVATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -329.57,
        "deltagerr": 0.25,
        "formula": "C3H2O7P",
        "id": "cpd02069",
        "inchikey": "LFLUCDOSQPJJBE-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "3-Phosphonooxypyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.02;1:4:6.20;1:6:17.44;1:10:2.77",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Dihydroxyphthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dihydroxyphthalate; 4,5-Dihydroxyphthalic acid; 4,5-dihydroxyphthalate",
            "KEGG: C03233",
            "MetaCyc: CPD-636"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.65,
        "deltagerr": 1.11,
        "formula": "C8H4O6",
        "id": "cpd02070",
        "inchikey": "YZBCICVNBHNLTK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "4,5-Dihydroxyphthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.00;1:11:5.55;1:13:9.50;1:14:12.87",
        "pkb": "1:13:-6.44;1:14:-6.44",
        "smiles": "O=C([O-])c1cc(O)c(O)cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxypheoxyacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxypheoxyacetate",
            "KEGG: C03235"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.84,
        "deltagerr": 1.12,
        "formula": "C8H7O4",
        "id": "cpd02071",
        "inchikey": "PKGWLCZTTHWKIZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "4-Hydroxypheoxyacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.93;1:11:3.26",
        "pkb": "1:4:-4.88;1:10:-5.89",
        "smiles": "O=C([O-])COc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxypentanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxypentanoyl-CoA; 5-hydroxypentanoyl-CoA; 5-hydroxyvaleryl-CoA; delta-hydroxypentanoyl-CoA; delta-hydroxyvaleryl-CoA; omega-hydroxypentanoyl-CoA; omega-hydroxyvaleryl-CoA",
            "KEGG: C03237",
            "MetaCyc: 5-HYDROXYPENTANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -416.17,
        "deltagerr": 1.89,
        "formula": "C26H40N7O18P3S",
        "id": "cpd02072",
        "inchikey": "AMSWDUXCNHIVFP-ZMHDXICWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 864.0,
        "name": "5-Hydroxypentanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Cholestan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Cholestan-3-one; 5alpha-cholestan-3-one; coprostanone",
            "KEGG: C03238",
            "MetaCyc: CPD-1081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.75,
        "deltagerr": 7.21,
        "formula": "C27H46O",
        "id": "cpd02073",
        "inchikey": "PESKGJQREUXSRR-UXIWKSIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "5alpha-Cholestan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:25:-7.35",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6a2ohxnt",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-6-aminocaproate; 2-keto-6-aminocaproate; 2-oxo-6-aminocaproate; 2-oxo-6-aminohexanoate; 6-Amino-2-oxohexanoate; 6-amino-2-oxohexanoate; alpha-keto-epsilon-aminocaproate; alpha-keto-epsilon-aminohexanoate; alpha-ketolysine",
            "BiGG: 6a2ohxnt",
            "KEGG: C03239",
            "MetaCyc: 2-KETO-6-AMINO-CAPROATE",
            "iJN746: 6a2ohxnt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.29,
        "deltagerr": 0.39,
        "formula": "C6H11NO3",
        "id": "cpd02074",
        "inchikey": "GWENQMVPLJAMAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "2-Oxo-6-aminocaproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.24",
        "pkb": "1:4:-9.66;1:10:10.17",
        "smiles": "[NH3+]CCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Deoxyerythronolide B",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxyerythronolide B; 6-deoxyerythronolide B",
            "KEGG: C03240",
            "MetaCyc: CPD-428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.61,
        "deltagerr": 2.66,
        "formula": "C21H38O6",
        "id": "cpd02075",
        "inchikey": "HQZOLNNEQAKEHT-IBBGRPSASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "6-Deoxyerythronolide B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.51;1:20:14.00;1:26:15.05",
        "pkb": "1:10:-3.04;1:12:-6.96;1:18:-7.66;1:20:-3.07;1:26:-2.96",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyhexan-6-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxy-6-hexanolactone; 6-Hydroxyhexan-6-olide; 6-hydroxyhexan-6-olide; 7-hydroxyoxepan-2-one",
            "KEGG: C03241",
            "MetaCyc: 6-HYDROXYHEXAN-6-OLIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.22,
        "deltagerr": 1.13,
        "formula": "C6H10O3",
        "id": "cpd02076",
        "inchikey": "FXIBGWAZMBWMLW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "6-Hydroxyhexan-6-olide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.33",
        "pkb": "1:5:-3.97;1:7:-7.11",
        "smiles": "O=C1CCCCC(O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,11,14-Icosatrienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z)-Icosatrienoic acid; (8Z,11Z,14Z)-eicosatri-8,11,14-enoate; (8Z,11Z,14Z)-eicosatrienoate; (8Z,11Z,14Z)-eicosatrienoic acid; (8Z,11Z,14Z)-icosa-8,11,14-trienoate; (8Z,11Z,14Z)-icosatrienoate; (8Z,11Z,14Z)-icosatrienoic acid; (Z,Z,Z)-8,11,14-Eicosatrienoate; (Z,Z,Z)-8,11,14-Eicosatrienoic acid; (Z,Z,Z)-8,11,14-Icosatrienoate; (Z,Z,Z)-8,11,14-Icosatrienoic acid; (Z,Z,Z)-8,11,14-eicosatrienoate; (Z,Z,Z)-8,11,14-eicosatrienoic acid; 8(Z),11(Z),14(Z)-eicosatrienoic acid; 8,11,14-Eicosatrienoate; 8,11,14-Icosatrienoate; DGLA; Dihomo-gamma-linolenic acid; Dihomo-gamma-linolenic_acid; di-homo-gamma-linolenate; di-homo-gamma-linolenic acid",
            "AraCyc: CPD-8120",
            "ChlamyCyc: CPD-8120",
            "CornCyc: CPD-8120",
            "KEGG: C03242",
            "MetaCyc: CPD-8120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 321.82,
        "deltagerr": 1.7,
        "formula": "C20H33O2",
        "id": "cpd02077",
        "inchikey": "HOBAELRKJCKHQD-QNEBEIHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "8,11,14-Icosatrienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.89",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Phenanthrenedione; 9,10-Phenanthroquinone; 9,10-phenanthroquinone; Phenanthraquinone; Phenanthrenequinone; phenanthrene-9,10-dione; phenanthrenequinone",
            "KEGG: C03243",
            "MetaCyc: CPD-9192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.41,
        "deltagerr": 2.86,
        "formula": "C14H8O2",
        "id": "cpd02078",
        "inchikey": "YYVYAPXYZVYDHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Phenanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-8.61",
        "smiles": "O=C1C(=O)c2ccccc2-c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADPribose 2'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-phospho-ADP-ribose; ADP-ribose 2'-phosphate; ADPribose 2'-phosphate",
            "BiGG: adprbp",
            "KEGG: C03246",
            "MetaCyc: CPD-861"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -798.47,
        "deltagerr": 3.78,
        "formula": "C15H20N5O17P3",
        "id": "cpd02079",
        "inchikey": "ICNHOLCERMYLRZ-TYASJMOZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.0,
        "name": "ADPribose 2'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:3.26;1:26:0.66;1:35:11.35;1:38:0.90;1:40:5.78",
        "pkb": "1:6:-7.46;1:9:-1.06;1:15:4.87;1:35:-4.39",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Butynedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Butynedioic acid; 2-butynedioic acid; Acetylenedicarboxylate; Acetylenedicarboxylic acid; acetylenedicarboxylate; acetylenedicarboxylic acid",
            "EcoCyc: CPD-1831",
            "KEGG: C03248",
            "MetaCyc: CPD-1831",
            "PlantCyc: CPD-1831",
            "SoyCyc: CPD-1831"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -83.0,
        "deltagerr": 4.65,
        "formula": "C4O4",
        "id": "cpd02080",
        "inchikey": "YTIVTFGABIZHHX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "2-Butynedioic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.13;1:7:2.39",
        "pkb": "",
        "smiles": "O=C([O-])C#CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldohexose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-D-glucose-1-phosphate; Aldohexose 6-phosphate; aldehydo-D-glucose 6-phosphate",
            "KEGG: C03251",
            "MetaCyc: CPD-9755"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.41,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd02081",
        "inchikey": "VFRROHXSMXFLSN-SLPGGIOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Aldohexose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.10;1:6:13.09;1:8:15.15;1:10:12.26;1:14:1.49;1:16:6.52",
        "pkb": "1:4:-3.65;1:6:-3.68;1:8:-3.54;1:10:-3.89;1:12:-7.63",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cetraxate benzyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(aminomethyl)cyclohexane-1-carboxylic acid [4-(2- benzyloxycarbonylethyl)phenyl] ester; Cetraxate benzyl ester; cetraxate benzyl ester",
            "KEGG: C03256",
            "MetaCyc: CETRAXATE-BENZYL-ESTER"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 222.34,
        "deltagerr": 2.26,
        "formula": "C24H30NO4",
        "id": "cpd02082",
        "inchikey": "LPWHBGUXJFSETQ-XUTJKUGGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Cetraxate benzyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:10.22;1:11:-7.44;1:22:-6.82",
        "smiles": "[NH3+]C[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cpppg3",
        "abstract_compound": null,
        "aliases": [
            "Name: Coproporphyrinogen III; CoproporphyrinogenIII; coproporphyrinogen III",
            "AraCyc: COPROPORPHYRINOGEN_III",
            "BiGG: cpppg3",
            "BrachyCyc: COPROPORPHYRINOGEN_III",
            "KEGG: C03263",
            "MetaCyc: COPROPORPHYRINOGEN_III"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H40N4O8",
        "id": "cpd02083",
        "inchikey": "NIUVHXTXUXOFEB-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 656.0,
        "name": "CoproporphyrinogenIII",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.99;1:12:17.54;1:19:3.80;1:25:18.05;1:31:4.23;1:33:18.60;1:43:4.58;1:47:5.01",
        "pkb": "",
        "smiles": "Cc1c2[nH]c(c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-2-Hydroxyisocaproate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxy-4-methylpentanoate; (R)-2-hydroxyisocaproate; (R)-leucate; D-2-Hydroxyisocaproate; D-leucate",
            "KEGG: C03264",
            "MetaCyc: CPD-17492"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.25,
        "deltagerr": 0.36,
        "formula": "C6H11O3",
        "id": "cpd02084",
        "inchikey": "LVRFTAZAXQPQHI-RXMQYKEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "D-2-Hydroxyisocaproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.28;1:7:4.26",
        "pkb": "1:4:-3.80",
        "smiles": "CC(C)C[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Fructose 2-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Fructofuranose 2-phosphate; beta-D-Fructose 2-phosphate; beta-D-fructofuranose 2-phosphate; beta-D-fructose-2-phosphate",
            "BiGG: f2p",
            "JP_Creinhardtii_MSB: M_f2p_h",
            "KEGG: C03267",
            "MetaCyc: FRUCTOSE-2-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -308.12,
        "deltagerr": 0.58,
        "formula": "C6H11O9P",
        "id": "cpd02085",
        "inchikey": "PMTUDJVZIGZBIX-ZXXMMSQZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "beta-D-Fructose 2-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.10;1:10:13.40;1:12:14.00;1:13:0.83;1:14:5.90;1:16:14.80",
        "pkb": "1:2:-4.43;1:8:-4.05;1:10:-3.47;1:12:-3.69;1:16:-2.98",
        "smiles": "O=P([O-])([O-])O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannosylglycoprotein; D-mannosylglycoprotein; Glycoprotein D-mannose; glycoprotein D-mannose",
            "KEGG: C03268",
            "MetaCyc: CPD-8560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -192.95,
        "deltagerr": 2.47,
        "formula": "C34H57N5O23",
        "id": "cpd02086",
        "inchikey": "KPDVTFCJZARBOY-YZYVISRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 903.0,
        "name": "Glycoprotein D-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.03;1:7:13.22;1:10:14.42;1:12:12.25",
        "pkb": "1:1:-2.98;1:5:-4.86;1:7:-3.65;1:10:-3.68;1:11:-4.06;1:12:-3.92",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-galacto-Hexodialdose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-galacto-Hexodialdose; D-galacto-hexodialdose",
            "ChlamyCyc: CPD-155",
            "KEGG: C03269",
            "MetaCyc: CPD-155"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -208.8,
        "deltagerr": 1.5,
        "formula": "C6H10O6",
        "id": "cpd02087",
        "inchikey": "LABWFKZNXLWHGQ-ZZRYAAOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "D-galacto-Hexodialdose",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.16;1:6:12.65;1:9:14.88;1:10:11.29;1:11:13.57",
        "pkb": "1:3:-4.43;1:6:-3.69;1:9:-3.68;1:10:-4.40;1:11:-3.94;1:12:-7.74",
        "smiles": "O=CC1OC(O)[C@H](O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Globoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Gb4Cer; Globoside; Globoside I; N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT; N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D- glucosylceramide; N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D- glucosylceramide; N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; N-acetyl-galactosaminyl-(1,3)-D-galactosyl-(1,4)-D-galactosyl-(1,4)-D-glucosylceramide; P antigen; globoside; globoside I",
            "AlgaGEM: S_Globoside_c",
            "AraGEM: S_Globoside_c",
            "KEGG: C03272; G00094",
            "Maize_C4GEM: S_Globoside_c",
            "MetaCyc: N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd02088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1032.0,
        "name": "Globoside",
        "notes": [
            "GC"
        ],
        "pka": "1:30:12.03;1:43:12.37;1:45:13.20;1:57:14.24;1:60:11.61;1:68:13.73;1:71:12.72",
        "pkb": "1:10:1.85;1:43:-3.95;1:45:-3.66;1:57:-3.69;1:60:-3.95;1:68:-3.69;1:71:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glusa",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Oxopentanoate; 5-oxopentanoate; Glutarate semialdehyde; glutarate semialdehyde",
            "AraCyc: CPD-280",
            "BiGG: oxptn",
            "EcoCyc: CPD-280",
            "KEGG: C03273",
            "MetaCyc: CPD-280"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -40.37,
        "deltagerr": 0.32,
        "formula": "C5H7O3",
        "id": "cpd02089",
        "inchikey": "VBKPPDYGFUZOAJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "5-Oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.70;1:6:4.33",
        "pkb": "1:8:-6.94",
        "smiles": "O=CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "g3pg",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycerophosphoglycerol; bis(2,3-dihydroxypropyl) phosphate; diglycerol phosphate; glycerophosphoglycerol",
            "BiGG: g3pg",
            "ChlamyCyc: GLYCEROPHOSPHOGLYCEROL",
            "EcoCyc: GLYCEROPHOSPHOGLYCEROL",
            "KEGG: C03274",
            "MetaCyc: GLYCEROPHOSPHOGLYCEROL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -383.36,
        "deltagerr": 0.81,
        "formula": "C6H14O8P",
        "id": "cpd02090",
        "inchikey": "LLCSXHMJULHSJN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Glycerophosphoglycerol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.89;1:11:13.34;1:13:13.93;1:14:15.27;1:15:15.87",
        "pkb": "1:11:-3.39;1:13:-3.39;1:14:-2.97;1:15:-2.97",
        "smiles": "O=P([O-])(OCC(O)CO)OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidazole pyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Imidazol-5-yl)pyruvate; 3-(imidazol-5-yl)-pyruvate; Imidazol-5-yl-pyruvate; Imidazole pyruvate; Imidazole pyruvic acid; imidazol-5-yl-pyruvate; imidazole-pyruvate",
            "BrachyCyc: IMIDAZOLE-PYRUVATE",
            "EcoCyc: IMIDAZOLE-PYRUVATE",
            "KEGG: C03277",
            "MaizeCyc: IMIDAZOLE-PYRUVATE",
            "MetaCyc: IMIDAZOLE-PYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.84,
        "deltagerr": 0.96,
        "formula": "C6H5N2O3",
        "id": "cpd02091",
        "inchikey": "JEJNWEREQWMOHB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Imidazole pyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.92;1:5:2.69;1:11:11.80",
        "pkb": "1:7:-9.86;1:9:6.69",
        "smiles": "O=C([O-])C(=O)Cc1cnc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inosine-5'-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Inosine-5'-carboxylate",
            "KEGG: C03280"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -167.68,
        "deltagerr": 2.92,
        "formula": "C11H11N4O7",
        "id": "cpd02093",
        "inchikey": "CIRNIUUAKUMAGX-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Inosine-5'-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:15:8.93;1:18:13.98;1:21:3.77",
        "pkb": "1:6:-5.29;1:7:-4.47;1:9:0.58;1:14:-3.85;1:18:-3.67",
        "smiles": "O=C([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanamycin 3'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanamycin 3'-phosphate; Kanamycin A 3'-phosphate",
            "KEGG: C03281"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -195.67,
        "deltagerr": 2.38,
        "formula": "C18H39N4O14P",
        "id": "cpd02094",
        "inchikey": "BYGWYFIZOSNIDM-CAFUKSGOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 567.0,
        "name": "Kanamycin 3'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.23;1:27:12.91;1:35:1.10;1:37:6.11",
        "pkb": "1:9:9.09;1:10:-3.97;1:17:8.58;1:18:7.57;1:27:-3.78;1:33:9.61",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24dab",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2,4-diaminobutanoate; 2,4-diamino-L-butyrate; L-2,4-Diaminobutanoate; L-2,4-Diaminobutyrate; L-2,4-diaminobutanoate; L-2,4-diaminobutyrate; L-2,4-diaminobutyric acid; alpha,gamma-Diaminobutyrate; diaminobutyrate",
            "AraCyc: CPD-470",
            "BiGG: 24dab",
            "CornCyc: CPD-470",
            "KEGG: C03283",
            "MetaCyc: CPD-470"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 16.95,
        "deltagerr": 0.62,
        "formula": "C4H11N2O2",
        "id": "cpd02095",
        "inchikey": "OGNSCSPNOLGXSM-VKHMYHEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "L-2,4-Diaminobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.55",
        "pkb": "1:4:7.97;1:8:9.95",
        "smiles": "[NH3+]CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-3-Amino-isobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Amino-2-methylpropanoate; (S)-3-Amino-isobutanoate; (S)-3-Amino-isobutyrate; (S)-3-amino-2-methylpropanoate; (S)-3-amino-isobutyric acid; L-3-Amino-isobutanoate; L-3-Amino-isobutyrate; L-3-amino-isobutanoate",
            "AraCyc: CPD-466",
            "BiGG: 3aib",
            "CornCyc: CPD-466",
            "KEGG: C03284",
            "MetaCyc: CPD-466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd02096",
        "inchikey": "QCHPKSFMDHPSNR-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "L-3-Amino-isobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.17",
        "pkb": "1:7:10.32",
        "smiles": "C[C@@H](C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glu5p",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutamate 5-phosphate; L-Glutamyl 5-phosphate; L-gamma-glutamyl 5-phosphate; L-gamma-glutamyl-5-P; L-gamma-glutamyl-5-phosphate; L-glutamate 5-phosphate; L-glutamate-5-phosphate; L-glutamyl-5-phosphate; gamma-L-glutamyl 5-phosphate; gamma-L-glutamyl-5-P",
            "AraCyc: L-GLUTAMATE-5-P",
            "BiGG: glu5p",
            "BrachyCyc: L-GLUTAMATE-5-P",
            "KEGG: C03287",
            "MetaCyc: L-GLUTAMATE-5-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -289.97,
        "deltagerr": 0.45,
        "formula": "C5H8NO7P",
        "id": "cpd02097",
        "inchikey": "PJRXVIJAERNUIP-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "L-Glutamyl 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.12;1:5:6.38;1:11:1.98",
        "pkb": "1:12:-7.45;1:14:9.51",
        "smiles": "[NH3+][C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-xylo-Hexulonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-keto-L-Gulonolactone; 2-keto-L-gulonolactone; 5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione; L-xylo-Hex-2-ulono-1,4-lactone; L-xylo-Hex-3-ulono-1,4-lactone; L-xylo-Hexulonolactone",
            "KEGG: C03289",
            "MetaCyc: 2-KETO-L-GULONOLACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -206.76,
        "deltagerr": 1.05,
        "formula": "C6H8O6",
        "id": "cpd02098",
        "inchikey": "KRGQEOSDQHTZMX-GDGKWOGESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "L-xylo-Hexulonolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.04;1:9:13.41;1:12:15.53",
        "pkb": "1:6:-4.08;1:9:-3.54;1:11:-7.87;1:12:-2.98",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threo-3-Phenylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-2-amino-3-hydroxy-3-phenylpropanoic acid; L-erythro-3-phenylserine; L-erythro-beta-phenylserine; L-erythro-phenylserine; L-threo-3-Phenylserine",
            "EcoCyc: CPD-8855",
            "KEGG: C03290",
            "MetaCyc: CPD-8855"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.09,
        "deltagerr": 0.87,
        "formula": "C9H11NO3",
        "id": "cpd02099",
        "inchikey": "VHVGNTVUSQUXPS-JGVFFNPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "L-threo-3-Phenylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.91;1:12:2.16",
        "pkb": "1:6:-3.40;1:10:8.88",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xu5p-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Xylulose 5-phosphate; L-xylulose 5-phosphate; L-xylulose 5P; L-xylulose-5-P; L-xylulose-5-phosphate; xylulose-5-P; xylulose-5-phosphate",
            "BiGG: xu5p__L",
            "DF_Athaliana: XYLULOSE-5-PHOSPHATE",
            "EcoCyc: L-XYLULOSE-5-P",
            "KEGG: C03291",
            "MetaCyc: L-XYLULOSE-5-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.67,
        "deltagerr": 0.26,
        "formula": "C5H9O8P",
        "id": "cpd02100",
        "inchikey": "FNZLKVNUWIIPSJ-WHFBIAKZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "L-Xylulose 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.71;1:9:12.24;1:10:14.35;1:12:1.48;1:14:6.50",
        "pkb": "1:7:-3.33;1:8:-8.53;1:9:-3.98;1:10:-3.58",
        "smiles": "O=C(CO)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercaptoacetyl-Phe-Leu",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercaptoacetyl-Phe-Leu",
            "KEGG: C03292"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 122.45,
        "deltagerr": 1.27,
        "formula": "C17H23N2O4S",
        "id": "cpd02101",
        "inchikey": "FFURXGIJWDIUDN-KBPBESRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Mercaptoacetyl-Phe-Leu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.95;1:5:14.54;1:18:9.45;1:20:4.02",
        "pkb": "1:6:-3.89;1:13:-5.40",
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Adenylylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Adenylylanthranilate; N-adenylylanthranilate",
            "KEGG: C03293",
            "MetaCyc: CPD-486"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -252.38,
        "deltagerr": 3.2,
        "formula": "C17H17N6O8P",
        "id": "cpd02102",
        "inchikey": "VRPRDYILQKJWNN-XNIJJKJLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "N-Adenylylanthranilate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:22:1.74;1:31:2.33",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:18:-3.67;1:21:-0.21",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])Nc2ccccc2C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucarg",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(3-Carboxypropanoylamino)-5- (diaminomethylideneamino)pentanoic acid; (2S)-2-(3-Carboxypropanoylamino)-5-(diaminomethylideneamino)pentanoic acid; N2-Succinyl-L-arginine; N2-succinyl-L-arginine; N2-succinylarginine",
            "BiGG: sucarg",
            "EcoCyc: CPD-421",
            "KEGG: C03296",
            "MetaCyc: CPD-421",
            "RiceCyc: CPD-421"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.26,
        "deltagerr": 1.39,
        "formula": "C10H17N4O5",
        "id": "cpd02103",
        "inchikey": "UMOXFSXIFQOWTD-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "N2-Succinyl-L-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.19;1:11:14.23;1:18:3.98",
        "pkb": "1:7:-0.74;1:10:12.15;1:17:-2.01",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-L-histidine; Nalpha-Methylhistidine; Nalpha-methyl-L-histidine",
            "KEGG: C03298",
            "MetaCyc: CPD-15285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.15,
        "deltagerr": 1.38,
        "formula": "C7H11N3O2",
        "id": "cpd02104",
        "inchikey": "CYZKJBZEIFWZSR-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "N-Methyl-L-histidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.54;1:11:13.10",
        "pkb": "1:5:10.21;1:9:6.45",
        "smiles": "C[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Decanoyl-L-carnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Decanoyl-L-carnitine; O-decanoyl-L-carnitine",
            "KEGG: C03299",
            "MetaCyc: CPD-19741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.32,
        "deltagerr": 2.21,
        "formula": "C17H33NO4",
        "id": "cpd02105",
        "inchikey": "LZOSYCMHQXPBFU-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "O-Decanoyl-L-carnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.22",
        "pkb": "1:9:-7.06",
        "smiles": "CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-beta-D-Xyloxylzeatin",
        "abstract_compound": null,
        "aliases": [
            "Name: O-beta-D-Xylosylzeatin; O-beta-D-Xyloxylzeatin; O-beta-D-xylosylzeatin",
            "KEGG: C03300",
            "MetaCyc: CPD-174",
            "PoplarCyc: CPD-174",
            "RiceCyc: CPD-174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.36,
        "deltagerr": 3.13,
        "formula": "C15H21N5O5",
        "id": "cpd02106",
        "inchikey": "BTXBYCHDVZGXMF-SVOARWBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "O-beta-D-Xyloxylzeatin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.25;1:8:14.82;1:9:13.40;1:15:17.70;1:25:9.86",
        "pkb": "1:5:-3.95;1:8:-3.67;1:9:-3.53;1:15:-7.48;1:20:-8.04;1:22:4.03;1:23:-0.58",
        "smiles": "C/C(=C\\CNc1ncnc2[nH]cnc12)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prolyl-2-naphthylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Prolyl-2-naphthylamide",
            "KEGG: C03305"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 185.56,
        "deltagerr": 2.32,
        "formula": "C15H17N2O",
        "id": "cpd02107",
        "inchikey": "IEZATIIUZVDELT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Prolyl-2-naphthylamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.23",
        "pkb": "1:14:-5.97;1:15:9.47",
        "smiles": "O=C(Nc1ccc2ccccc2c1)C1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strictosidine aglycone",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium; Strictosidine aglycone; strictosidine-aglycone",
            "KEGG: C03309",
            "MetaCyc: STRICTOSIDINE-AGLYCONE",
            "PlantCyc: STRICTOSIDINE-AGLYCONE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 196.31,
        "deltagerr": 3.01,
        "formula": "C21H25N2O4",
        "id": "cpd02108",
        "inchikey": "HXLWDALZXJIPSY-LPIRWUFSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Strictosidine aglycone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.05;1:21:16.38",
        "pkb": "1:2:9.34;1:11:-4.09;1:12:-4.96;1:17:-7.35",
        "smiles": "C=C[C@@H]1[C@H](C[C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)C(C(=O)OC)=CO[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thien-2-ylacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: Thien-2-ylacetonitrile",
            "KEGG: C03311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.97,
        "deltagerr": 5.07,
        "formula": "C6H5NS",
        "id": "cpd02109",
        "inchikey": "CLSHQIDDCJTHAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "Thien-2-ylacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.70",
        "pkb": "",
        "smiles": "N#CCc1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urate D-ribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Urate D-ribonucleotide; urate D-ribonucleotide",
            "KEGG: C03312",
            "MetaCyc: CPD-443"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -292.25,
        "deltagerr": 1.19,
        "formula": "C10H11N4O10P",
        "id": "cpd02110",
        "inchikey": "YWNXQSHHYSTFPH-UMMCILCDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Urate D-ribonucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.99;1:8:14.14;1:11:1.23;1:12:6.21;1:17:9.11;1:19:12.35;1:21:7.27",
        "pkb": "1:2:-4.33;1:6:-3.79;1:8:-3.66",
        "smiles": "O=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced Vitamin K",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced Vitamin K; Vitamin K hydroquinone",
            "KEGG: C05850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H9O2R",
        "id": "cpd02111",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Reduced Vitamin K",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.84;1:10:11.60",
        "pkb": "1:8:-5.97;1:10:-5.89",
        "smiles": "*c1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthine-8-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthine-8-carboxylate; xanthine-8-carboxylate",
            "KEGG: C03314",
            "MetaCyc: XANTHINE-8-CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -76.49,
        "deltagerr": 2.11,
        "formula": "C6H3N4O4",
        "id": "cpd02112",
        "inchikey": "VRZJGNXBSRQZGM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Xanthine-8-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.54;1:5:10.91;1:11:7.83;1:14:3.02",
        "pkb": "1:9:-4.24",
        "smiles": "O=C([O-])c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtdprmn",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-rhamnose; dTDP-6-deoxy-L-mannose; dTDP-6-deoxy-beta-L-mannose; dTDP-L-rhamnose; dTDP-alpha-L-rhamnose; dTDP-beta-L-rhamnose; dTDP-rhamnose",
            "AraCyc: DTDP-RHAMNOSE",
            "BiGG: dtdprmn",
            "BrachyCyc: DTDP-RHAMNOSE",
            "KEGG: C03319",
            "MetaCyc: DTDP-RHAMNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -440.81,
        "deltagerr": 1.32,
        "formula": "C16H24N2O15P2",
        "id": "cpd02113",
        "inchikey": "ZOSQFDVXNQFKBY-CGAXJHMRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.73;1:30:12.22;1:33:14.83;1:35:13.21",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.96;1:33:-3.68;1:35:-3.61",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6S)-Hydroxyhyoscyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-6-Hydroxyhyoscyamine; (6S)-6-hydroxyhyoscyamine; (6S)-Hydroxyhyoscyamine; (6S)-hydroxyhyoscyamine",
            "AraCyc: CPD-2202",
            "KEGG: C03325",
            "MetaCyc: CPD-2202",
            "PlantCyc: CPD-2202",
            "PoplarCyc: CPD-2202"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO4",
        "id": "cpd02114",
        "inchikey": "WTQYWNWRJNXDEG-RBZJEDDUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "(6S)-Hydroxyhyoscyamine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.24;1:22:14.44",
        "pkb": "1:5:-7.25;1:10:-2.74;1:15:8.84;1:22:-3.00",
        "smiles": "C[NH+]1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Ac)2-L-Lys-D-Ala-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: (Ac)2-L-Lys-D-Ala-D-Ala; (Ac)2-L-lysyl-D-alanyl-D-alanine",
            "KEGG: C03326"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 56.28,
        "deltagerr": 1.7,
        "formula": "C16H27N4O6",
        "id": "cpd02115",
        "inchikey": "VIHGYLJIMMKSBR-BREBYQMCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "(Ac)2-L-Lys-D-Ala-D-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.48;1:10:12.31;1:12:13.47;1:19:14.27;1:24:3.74",
        "pkb": "1:11:-1.26;1:15:-1.93",
        "smiles": "CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-(n-Propyl)-malate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-(n-Propyl)-malate",
            "KEGG: C03328"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -199.37,
        "deltagerr": 0.48,
        "formula": "C7H10O5",
        "id": "cpd02116",
        "inchikey": "KLURIVUFKOVPER-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "(R)-2-(n-Propyl)-malate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.91;1:8:3.63;1:10:5.57",
        "pkb": "1:5:-4.07",
        "smiles": "CCCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Canadine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Canadine; (13aS)-5, 8, 13, 13a-tetrahydro-9, 10-dimethoxy-6H-benzo[g] -1,3-benzodioxolo[5, 6-a]quinolizine; (13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3- benzodioxolo[5,6-a]quinolizine; (13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine; (S)-Canadine; (S)-Tetrahydroberberine; (S)-canadine; (S)-tetrahydroberberine; S-canadine",
            "KEGG: C03329",
            "MetaCyc: S-TETRAHYDROBERBERINE",
            "PlantCyc: S-TETRAHYDROBERBERINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.68,
        "deltagerr": 5.08,
        "formula": "C20H21NO4",
        "id": "cpd02117",
        "inchikey": "VZTUIEROBZXUFA-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "(S)-Canadine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:5.30;1:16:-5.84;1:19:-6.33;1:22:-5.41;1:23:-4.94",
        "smiles": "COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5-Trihydroxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-Trihydroxytoluene; 2,3,5-trihydroxytoluene",
            "KEGG: C03338",
            "MetaCyc: CPD-616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.65,
        "deltagerr": 1.5,
        "formula": "C7H8O3",
        "id": "cpd02118",
        "inchikey": "GIGNQZIJYUEWTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "2,3,5-Trihydroxytoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.46;1:8:9.57;1:10:11.10",
        "pkb": "1:4:-6.20;1:8:-6.00;1:10:-5.59",
        "smiles": "Cc1cc(O)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Greenwald ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bisphosphoglycerate; Greenwald ester",
            "KEGG: C03339"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -584.4,
        "deltagerr": 0.38,
        "formula": "C3H3O10P2",
        "id": "cpd02119",
        "inchikey": "XOHUEYCVLUUEJJ-UHFFFAOYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Greenwald ester",
        "notes": [
            "GC"
        ],
        "pka": "1:3:0.48;1:4:5.66;1:6:19.58;1:9:3.52;1:13:1.25;1:14:6.41",
        "pkb": "",
        "smiles": "O=C([O-])C(COP(=O)([O-])[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dhdp",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,3-Dihydropyridine-2,6-dicarboxylate; (S)-2,3-dihydrodipicolinate; 2,3-Dihydrodipicolinate; 2,3-di-H-dipicolinate; 2-3-Dihydrodipicolinate; Dihydrodipicolinate; Dihydrodipicolinic acid; L-2,3-Dihydrodipicolinate; L-2,3-dihydrodipicolinate",
            "AraCyc: 2-3-DIHYDRODIPICOLINATE",
            "BiGG: 23dhdp",
            "BrachyCyc: 2-3-DIHYDRODIPICOLINATE",
            "KEGG: C03340",
            "MetaCyc: 2-3-DIHYDRODIPICOLINATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -77.04,
        "deltagerr": 1.06,
        "formula": "C7H5NO4",
        "id": "cpd02120",
        "inchikey": "UWOCFOFVIBZJGH-YFKPBYRVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Dihydrodipicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.88;1:11:3.12",
        "pkb": "1:2:-1.05",
        "smiles": "O=C([O-])C1=N[C@H](C(=O)[O-])CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-oxopentanoate; 2-Amino-4-oxopentanoic acid; 2-NH2,4k-pentoate; 2-amino-4-oxo-pentoate",
            "KEGG: C03341",
            "MetaCyc: 2-AMINO-4-OXO-PENTOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.78,
        "deltagerr": 0.75,
        "formula": "C5H9NO3",
        "id": "cpd02121",
        "inchikey": "QUCHWTCTBHQQDU-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "2-Amino-4-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.11;1:8:18.97",
        "pkb": "1:4:8.98;1:9:-7.80",
        "smiles": "CC(=O)C[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-D-galactonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-D-galactonate",
            "KEGG: C03342"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.06,
        "deltagerr": 0.3,
        "formula": "C6H9O7",
        "id": "cpd02122",
        "inchikey": "VBUYCZFBVCCYFD-UZBSEBFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "2-Dehydro-D-galactonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.79;1:8:2.67;1:11:14.66;1:12:13.41;1:13:12.31",
        "pkb": "1:1:-2.97;1:11:-3.69;1:12:-3.52;1:13:-4.07",
        "smiles": "O=C([O-])C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ethylhexyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethylhexyl phthalate; 2-ethylhexyl phthalate",
            "KEGG: C03343",
            "MetaCyc: 2-ETHYLHEXYL-PHTHALATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 92.62,
        "deltagerr": 0.98,
        "formula": "C16H21O4",
        "id": "cpd02123",
        "inchikey": "DJDSLBVSSOQSLW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "2-Ethylhexyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.08",
        "pkb": "1:18:-6.96",
        "smiles": "CCCCC(CC)COC(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2maacoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-3-acetoacetyl-CoA; 2-Methylacetoacetyl-CoA; 2-methyl-3-acetoacetyl-CoA; 2-methyl-acetoacetyl-CoA; 2-methylacetoacetyl coenzyme A; 2-methylacetoacetyl-CoA; Coenzyme A, S-(2-methyl-3-oxobutanoate); M_2_Methyl_3_acetoacetyl_CoA",
            "AraCyc: 2-METHYL-ACETO-ACETYL-COA",
            "BiGG: 2maacoa",
            "BrachyCyc: 2-METHYL-ACETO-ACETYL-COA",
            "KEGG: C03344",
            "MetaCyc: 2-METHYL-ACETO-ACETYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -427.4,
        "deltagerr": 2.01,
        "formula": "C26H38N7O18P3S",
        "id": "cpd02124",
        "inchikey": "NHNODHRSCRALBF-NQNBQJKNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 862.0,
        "name": "2-Methylacetoacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.00;1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mb2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Methylcrotonoyl-CoA; (E)-2-methylbut-2-enoyl-CoA; (E)-2-methylcrotonoyl-CoA; 2-Methylbut-2-enoyl-CoA; 2-Methylcrotanoyl-CoA; 2-methyl-crotonyl-CoA; 2-methylbut-2-enoyl-CoA; Coenzyme A, S-(2-methyl-2-butenoate), (E)-; M_2Methyl_but_2_enoyl_CoA; Methylcrotonoyl-CoA; Methylcrotonyl-CoA; Tigloyl-CoA; Tiglyl-CoA; methylcrotonyl-CoA; tigloyl-CoA; tiglyl-CoA; trans-2-Methylbut-2-enoyl-CoA; trans-2-methylbut-2-enoyl-CoA",
            "AraCyc: CPD-1083",
            "BiGG: 2mb2coa",
            "CornCyc: CPD-1083",
            "KEGG: C03345",
            "MetaCyc: CPD-1083"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -380.22,
        "deltagerr": 2.12,
        "formula": "C26H38N7O17P3S",
        "id": "cpd02125",
        "inchikey": "PMWATMXOQQZNBX-DKBZLLMOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "Tiglyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C/C=C(\\C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichloro-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichloro-L-tyrosine",
            "KEGG: C03347"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.78,
        "deltagerr": 2.31,
        "formula": "C9H8Cl2NO3",
        "id": "cpd02126",
        "inchikey": "MPHURJQUHZHALJ-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "3,5-Dichloro-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:6.45;1:14:1.27",
        "pkb": "1:9:-7.50;1:13:9.44",
        "smiles": "[NH3+][C@@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colitose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dideoxy-L-galactose; 3,6-Dideoxy-L-xylo-hexose; 3,6-dideoxy-beta-L-galactose; 3,6-dideoxy-beta-L-xylo-hexopyranose; 3-deoxy-beta-L-fucose; 3-desoxy-L-fucose; Colitose; L-colitose; beta-L-colitose; beta-colitopyranose",
            "BrachyCyc: CPD-9388",
            "KEGG: C03348",
            "MetaCyc: CPD-9388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd02127",
        "inchikey": "KYPWIZMAJMNPMJ-BXKVDMCESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Colitose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.87;1:9:14.58;1:10:11.43",
        "pkb": "1:4:-3.19;1:5:-4.37;1:9:-3.53;1:10:-4.36",
        "smiles": "C[C@@H]1O[C@H](O)[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Aminopropanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-1-propanesulfonic acid; 3-Aminopropanesulfonate; 3-aminopropanesulfonate; 3-aminopropanesulfonic acid; 3-aminopropanesulphonic acid; Alzhemed; Cerebril; Tramiprosate; homotaurine",
            "KEGG: C03349",
            "MetaCyc: CPD-11725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.14,
        "deltagerr": 0.81,
        "formula": "C3H9NO3S",
        "id": "cpd02128",
        "inchikey": "SNKZJIOFVMKAOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "3-Aminopropanesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-0.99",
        "pkb": "1:8:10.19",
        "smiles": "[NH3+]CCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxybenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(hydroxymethyl)phenol; 3-Hydroxybenzenemethanol; 3-Hydroxybenzyl alcohol; 3-hydroxybenzenemethanol; 3-hydroxybenzyl alcohol; m-hydroxybenzyl alcohol",
            "BrachyCyc: 3-OH-BENZYL-ALCOHOL",
            "ChlamyCyc: 3-OH-BENZYL-ALCOHOL",
            "KEGG: C03351",
            "MetaCyc: 3-OH-BENZYL-ALCOHOL",
            "RiceCyc: 3-OH-BENZYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.81,
        "deltagerr": 0.75,
        "formula": "C7H8O2",
        "id": "cpd02129",
        "inchikey": "OKVJCVWFVRATSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "3-Hydroxybenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.18;1:9:9.38",
        "pkb": "1:7:-2.82;1:9:-5.97",
        "smiles": "OCc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Anise alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Anise alcohol; 3-Anisyl alcohol; 3-Methoxybenzyl alcohol",
            "KEGG: C03352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.74,
        "deltagerr": 1.01,
        "formula": "C8H10O2",
        "id": "cpd02130",
        "inchikey": "IIGNZLVHOZEOPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "3-Anise alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.94",
        "pkb": "1:7:-4.83;1:9:-2.82",
        "smiles": "COc1cccc(CO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylthiopropanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(methylsulfanyl)propanamine; 3-Methylthiopropanamine; 3-Methylthiopropylamine; 3-methylthiopropanamine",
            "KEGG: C03354",
            "MetaCyc: CPD-631"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 117.64,
        "deltagerr": 0.98,
        "formula": "C4H12NS",
        "id": "cpd02131",
        "inchikey": "KKYSBGWCYXYOHA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "3-Methylthiopropanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:10.18",
        "smiles": "CSCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phospho-D-erythronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phospho-D-erythronate",
            "KEGG: C03356",
            "iRS1563: M_C03356_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -338.76,
        "deltagerr": 0.31,
        "formula": "C4H6O8P",
        "id": "cpd02132",
        "inchikey": "CMVHVKHUWLAUNF-PWNYCUMCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "3-Phospho-D-erythronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.23;1:7:14.74;1:8:3.46;1:12:0.96;1:13:6.12",
        "pkb": "1:6:-4.27;1:7:-3.00",
        "smiles": "O=C([O-])[C@H](O)[C@@H](CO)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Acetamidobutanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetamidobutanoyl-CoA; 4-acetamidobutanoyl-CoA",
            "KEGG: C03357",
            "MetaCyc: 4-ACETAMIDOBUTANOYL"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -403.94,
        "deltagerr": 2.12,
        "formula": "C27H41N8O18P3S",
        "id": "cpd02133",
        "inchikey": "UEKGDRAHBCQADD-HDRQGHTBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.0,
        "name": "4-Acetamidobutanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-2-methylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-4-chlorophenol; 4-Chloro-2-methylphenol; 4-chloro-2-methylphenol",
            "AraCyc: CPD-10615",
            "KEGG: C03359",
            "MetaCyc: CPD-10615",
            "PoplarCyc: CPD-10615",
            "SoyCyc: CPD-10615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.59,
        "deltagerr": 0.58,
        "formula": "C7H7ClO",
        "id": "cpd02134",
        "inchikey": "RHPUJHQBPORFGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "4-Chloro-2-methylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.33",
        "pkb": "1:6:-6.25",
        "smiles": "Cc1cc(Cl)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitrophenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitrophenyl phosphate; 4-nitrophenyl phosphate; NO2-phen-P; Para-Nitrophenylphosphate; nitrophenol-P; nitrophenol-phosphate; p-nitrophenyl phosphate; pNPP; para-nitrophenyl phosphate",
            "AraCyc: CPD-194",
            "ChlamyCyc: CPD-194",
            "EcoCyc: CPD-194",
            "KEGG: C03360",
            "MetaCyc: CPD-194"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4NO6P",
        "id": "cpd02135",
        "inchikey": "XZKIHKMTEMTJQX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "4-Nitrophenyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.77;1:4:6.73",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sequoyitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-5-O-Methyl-myo-inositol; 1D-5-O-methyl-myo-inositol; 5-O-Methyl-myo-inositol; 5-O-methyl-myo-inositol; Sequoyitol; sequoyitol",
            "AraCyc: 5-O-METHYL-MYO-INOSITOL",
            "BrachyCyc: 5-O-METHYL-MYO-INOSITOL",
            "KEGG: C03365",
            "MetaCyc: 5-O-METHYL-MYO-INOSITOL",
            "PlantCyc: 5-O-METHYL-MYO-INOSITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.19,
        "deltagerr": 1.81,
        "formula": "C7H14O6",
        "id": "cpd02136",
        "inchikey": "DSCFFEYYQKSRSV-GWJPIIGYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Sequoyitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:13:15.37",
        "pkb": "1:4:-4.16;1:6:-3.65;1:8:-3.65;1:11:-3.65;1:12:-3.65;1:13:-3.65",
        "smiles": "CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Phosphonooxy-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-5-Phosphonooxy-L-lysine; (5R)-5-phosphooxy-L-lysine; 5-Phosphonooxy-L-lysine; 5-phosphonooxy-L-lysine; O-Phosphohydroxy-L-lysine",
            "KEGG: C03366",
            "MetaCyc: 5-PHOSPHONOOXY-L-LYSINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -188.5,
        "deltagerr": 0.64,
        "formula": "C6H14N2O6P",
        "id": "cpd02137",
        "inchikey": "WLPXLNNUXMDSPG-AKGZTFGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "5-Phosphonooxy-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.43;1:4:6.66;1:13:2.35",
        "pkb": "1:8:10.17;1:14:9.41",
        "smiles": "[NH3+]CC(CC[C@H]([NH3+])C(=O)[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-alpha-Maltosylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-alpha-Maltosylglucose",
            "KEGG: C03367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -226.95,
        "deltagerr": 0.88,
        "formula": "C18H32O16",
        "id": "cpd02138",
        "inchikey": "QSESWLKFTMBIPZ-UCFFOQEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "6-alpha-Maltosylglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.98;1:14:12.41;1:18:11.96;1:22:13.81;1:29:12.86;1:32:14.24;1:33:11.22;1:34:13.39",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:22:-3.68;1:29:-3.65;1:32:-3.68;1:33:-4.39;1:34:-3.94",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7''-O-Phosphohygromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7''-O-Phosphohygromycin",
            "KEGG: C03368"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -653.41,
        "deltagerr": 5.78,
        "formula": "C20H39N3O16P",
        "id": "cpd02139",
        "inchikey": "DDJWTKQJOKVHBW-HUCHGKBZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "7''-O-Phosphohygromycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:12.97;1:29:13.81;1:30:11.42;1:39:1.51;1:40:6.51",
        "pkb": "1:17:-3.66;1:28:8.88;1:29:-3.72;1:30:-4.36;1:31:7.76;1:32:9.62",
        "smiles": "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "air",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5'-phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 1-(5-phosphoribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5'-phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-amino-1-(5-phospho-D-ribosyl)imidazole; 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole; 5-amino-1--5-phospho-D-ribosylimidazole; 5-aminoimidazole ribonucleotide; 5-aminoimidazole ribotide; AIR; Aminoimidazole ribotide; phosphoribosylaminoimidazole",
            "AraCyc: 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE",
            "BiGG: air",
            "BrachyCyc: 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE",
            "KEGG: C03373",
            "MetaCyc: 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -153.54,
        "deltagerr": 1.32,
        "formula": "C8H13N3O7P",
        "id": "cpd02140",
        "inchikey": "PDACUKOKVHBVHJ-XVFCMESISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "AIR",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.46;1:8:13.98;1:11:1.22;1:12:6.24",
        "pkb": "1:2:-5.35;1:6:-3.85;1:8:-3.67;1:16:7.92;1:19:-3.30",
        "smiles": "Nc1c[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bilirubin-glucuronoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Bilirubin monoglucuronide; Bilirubin-glucuronoside; C12-beta-glucuronosyl-bilirubin-IX alpha; bilirubin glucuronoside (C12 isomer); bilirubin monoglucuronide; bilirubin monoglucuronide (C12 isomer); bilirubin-glucuronoside",
            "BiGG: bilglcur",
            "KEGG: C03374",
            "MetaCyc: BILIRUBIN-GLUCURONOSIDE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -215.36,
        "deltagerr": 7.32,
        "formula": "C39H42N4O12",
        "id": "cpd02141",
        "inchikey": "AUAPFMDMEQONFY-BSQFLWIKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.0,
        "name": "Bilirubin-glucuronoside",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.35;1:2:19.80;1:9:14.76;1:11:13.28;1:12:12.26;1:13:3.24;1:17:10.73;1:22:11.31",
        "pkb": "1:9:-3.69;1:11:-3.73;1:12:-3.96",
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O[C@H]3[C@H](O)[C@@H](C(=O)[O-])O[C@@H](O)[C@@H]3O)c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(3-aminopropyl)amine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Iminobispropylamine; 3,3'-iminobispropylamine; Bis(3-aminopropyl)amine; N-3-aminopropyl-1,3-diaminopropane; Norspermidine; bis(3-aminopropyl)amine; norspermidine; sym-norspermidine",
            "AraCyc: NORSPERMIDINE",
            "CornCyc: NORSPERMIDINE",
            "KEGG: C03375",
            "MaizeCyc: NORSPERMIDINE",
            "MetaCyc: NORSPERMIDINE"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 186.32,
        "deltagerr": 1.49,
        "formula": "C6H20N3",
        "id": "cpd02142",
        "inchikey": "OTBHHUPVCYLGQO-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Bis(3-aminopropyl)amine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:6.82;1:8:10.40;1:9:9.36",
        "smiles": "[NH3+]CCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(-)-galactonic acid gamma-lactone; D-Galactono-1,4-lactone; D-galactonate-gamma-lactone; D-galactonic acid g-lactone; D-galactonic acid gamma-lactone; D-galactono-1,4-lactone; D-galactono-gamma-lactone; D-galactonolactone; gamma-D-Galactonolactone; gamma-D-galactonolactone",
            "EcoCyc: D-GALACTONO-1-4-LACTONE",
            "KEGG: C03383",
            "MetaCyc: D-GALACTONO-1-4-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.45,
        "deltagerr": 0.42,
        "formula": "C6H10O6",
        "id": "cpd02143",
        "inchikey": "SXZYCXMUPBBULW-AIHAYLRMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "D-Galactono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.93;1:9:13.17;1:10:11.62;1:12:15.54",
        "pkb": "1:6:-3.74;1:9:-3.53;1:10:-4.26;1:11:-7.45;1:12:-2.97",
        "smiles": "O=C1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucurono-6,2-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucurono-6,2-lactone",
            "KEGG: C03387",
            "MetaCyc: CPD-526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.97,
        "deltagerr": 0.54,
        "formula": "C6H8O6",
        "id": "cpd02145",
        "inchikey": "JBQGSJDKHSBLDG-MBMOQRBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "D-Glucurono-6,2-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.01;1:6:12.80;1:9:15.17;1:11:11.59",
        "pkb": "1:6:-3.70;1:9:-3.73;1:10:-7.24;1:11:-4.26;1:12:-7.91",
        "smiles": "O=C[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethylsulfonioacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethylsulfonioacetate; carboxymethyl-dimethyl-sulfonium; dimethylsulfonioacetate",
            "EcoCyc: DIMETHYLSULFONIOACETATE",
            "KEGG: C03392",
            "MetaCyc: DIMETHYLSULFONIOACETATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.88,
        "deltagerr": 2.07,
        "formula": "C4H8O2S",
        "id": "cpd02146",
        "inchikey": "PSBDWGZCVUAZQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Dimethylsulfonioacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:3.62",
        "pkb": "",
        "smiles": "C[S+](C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4per",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Phospho-D-erythronate; 4-Phosphoerythronate; 4-phospho-D-erythronate; 4-phosphoerythronate; D-erythronate-4-phosphate; D-erythronate-4P; erythronate 4-phosphate; erythronate-4-phosphate; erythronate-4P",
            "BiGG: 4per",
            "BrachyCyc: ERYTHRONATE-4P",
            "ChlamyCyc: ERYTHRONATE-4P",
            "KEGG: C03393",
            "MetaCyc: ERYTHRONATE-4P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -340.26,
        "deltagerr": 0.29,
        "formula": "C4H6O8P",
        "id": "cpd02147",
        "inchikey": "ZCZXOHUILRHRQJ-PWNYCUMCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4-Phosphoerythronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.47;1:8:13.04;1:9:14.51;1:11:1.47;1:13:6.62",
        "pkb": "1:8:-4.25;1:9:-3.62",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythrulose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dehydro-L-erythrose 1-phosphate; ERYTHRULOSE-1P; Erythrulose 1-phosphate; L-erythrulose 1-phosphate; L-glycero-2-tetrulose 1-phosphate; erythrulose-1-P; erythrulose-1-phosphate; glycerotetrulose-1-P; glycerotetrulose-1-phosphate",
            "KEGG: C03394",
            "MetaCyc: CPD-19136; ERYTHRULOSE-1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -278.45,
        "deltagerr": 0.24,
        "formula": "C4H7O7P",
        "id": "cpd02148",
        "inchikey": "TZCZUVPSFJZERP-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Erythrulose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.64;1:6:15.36;1:7:12.57;1:10:1.18;1:12:6.21",
        "pkb": "1:6:-3.01;1:7:-3.86;1:8:-8.55",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fatty acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid methyl ester; Fatty-acid-methyl-esters",
            "KEGG: C03395",
            "MetaCyc: Fatty-acid-methyl-esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O2R",
        "id": "cpd02149",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Fatty acid methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-5.25",
        "smiles": "*C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2,3-Diaminopropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,3-diaminopropanoate; (S)-2,3-diaminopropionate; 3-Amino-L-Alanine; 3-Amino-L-alanine; 3-amino-L-alanine; L-2,3-Diaminopropanoate; L-2,3-Diaminopropanoic acid; L-2,3-Diaminopropionate; L-2,3-Diaminopropionic acid; L-2,3-diaminopropanoate; L-2,3-diaminopropionate",
            "BiGG: 23dappa",
            "KEGG: C03401",
            "MetaCyc: L-23-DIAMINOPROPANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.53,
        "deltagerr": 0.91,
        "formula": "C3H8N2O2",
        "id": "cpd02150",
        "inchikey": "PECYZEOJVXMISF-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "L-2,3-Diaminopropionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.10",
        "pkb": "1:4:6.59;1:7:9.57",
        "smiles": "N[C@@H](C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Tyrosine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Tyrosine methyl ester; L-tyrosine-methyl-ester",
            "KEGG: C03404",
            "MetaCyc: L-TYROSINE-METHYL-ESTER"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.47,
        "deltagerr": 0.81,
        "formula": "C10H14NO3",
        "id": "cpd02151",
        "inchikey": "MWZPENIJLUWBSY-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "L-Tyrosine methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51",
        "pkb": "1:7:-5.96;1:13:-7.50;1:14:6.99",
        "smiles": "COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "argsuc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Nomega-L-Arginino)succinate; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinic acid; L-arginino-succinate; N-(L-Arginino)succinate; N-(L-arginino)-succinate; N-omega-(L-Arginino)succinate; arginino-succinate; l-arginino-succinate",
            "AraCyc: L-ARGININO-SUCCINATE",
            "BiGG: argsuc",
            "BrachyCyc: L-ARGININO-SUCCINATE",
            "KEGG: C03406",
            "MetaCyc: L-ARGININO-SUCCINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.71,
        "deltagerr": 1.14,
        "formula": "C10H17N4O6",
        "id": "cpd02152",
        "inchikey": "KDZOASGQNOPSCU-ZBHICJROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "L-Argininosuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.23;1:11:5.02;1:19:2.14",
        "pkb": "1:9:-0.64;1:10:12.39;1:18:9.13",
        "smiles": "[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylgalactosaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylgalactosaminate; N-acetyl-beta-D-galactosaminouronate; N-acetyl-beta-D-galactosaminouronic acid",
            "KEGG: C03408",
            "MetaCyc: CPD-15665"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.03,
        "deltagerr": 0.53,
        "formula": "C8H12NO7",
        "id": "cpd02153",
        "inchikey": "KSOXQRPSZKLEOR-HRJVDPJDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "N-Acetylgalactosaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.82;1:6:14.51;1:8:11.58;1:10:19.90;1:11:13.43;1:15:3.37",
        "pkb": "1:6:-3.53;1:7:-4.59;1:8:-4.23;1:11:-3.72;1:13:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](C(=O)[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Formimino-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formimidoyl-L-aspartate; N-Formimino-L-aspartate; N-formimidoyl-L-aspartate; N-formimino-L-aspartate",
            "KEGG: C03409",
            "MetaCyc: CPD-1126",
            "TS_Athaliana: met221_c; met221_m; met221_p; met221_x"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.8,
        "deltagerr": 1.47,
        "formula": "C5H7N2O4",
        "id": "cpd02154",
        "inchikey": "XTPIFIMCFHNJOH-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "N-Formimino-L-aspartate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.36;1:9:4.84",
        "pkb": "1:6:-9.94;1:8:10.89",
        "smiles": "[NH2+]=CN[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NeuNGc",
        "abstract_compound": null,
        "aliases": [
            "Name: N--glycolylneuraminic acid; N-Glycoloyl-neuraminate; N-Glycolylneuraminate; N-glycoloyl-neuraminate; N-glycolylneuraminate; Neu5Gc; NeuNGc",
            "EcoCyc: CPD-273",
            "KEGG: C03410",
            "MetaCyc: CPD-273"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.5,
        "deltagerr": 0.65,
        "formula": "C11H18NO10",
        "id": "cpd02155",
        "inchikey": "FDJKUWYYUZCUJX-PGIATKPXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "NeuNGc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.20;1:9:12.97;1:11:14.80;1:14:11.08;1:16:13.89;1:19:2.92;1:21:15.77;1:22:14.34",
        "pkb": "1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.52;1:21:-2.97;1:22:-3.39",
        "smiles": "O=C(CO)N[C@@H]1[C@@H](O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Glycosyl-L-asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Glycosyl-L-asparagine",
            "KEGG: C03411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.28,
        "deltagerr": 0.69,
        "formula": "C10H18N2O8",
        "id": "cpd02156",
        "inchikey": "RDVZONQWDDILKB-ITZFQDDFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "N-Glycosyl-L-asparagine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.43;1:7:12.49;1:11:14.45;1:14:13.34;1:15:15.06;1:19:1.63",
        "pkb": "1:7:-3.78;1:11:-3.66;1:14:-3.65;1:15:-2.98;1:18:8.43",
        "smiles": "[NH3+][C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Palmitoylglycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Palmitoylglycoprotein",
            "KEGG: C03412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H74N5O18R",
        "id": "cpd02157",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 937.0,
        "name": "N-Palmitoylglycoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diasprm",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N12-Diacetylspermine; N1,N12-diacetylspermine",
            "BiGG: diasprm",
            "KEGG: C03413",
            "MetaCyc: CPD-11268",
            "iYO844: diasprm"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 255.03,
        "deltagerr": 2.58,
        "formula": "C14H32N4O2",
        "id": "cpd02158",
        "inchikey": "NPDTUDWGJMBVEP-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "N1,N12-Diacetylspermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.99;1:16:16.60",
        "pkb": "1:7:10.78;1:12:10.17;1:19:-1.16;1:20:-1.77",
        "smiles": "CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Malonyl-D-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-Malonyl-D-tryptophan; N2-malonyl-D-tryptophan",
            "KEGG: C03414",
            "MetaCyc: N2-MALONYL-D-TRYPTOPHAN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -21.46,
        "deltagerr": 1.06,
        "formula": "C14H12N2O5",
        "id": "cpd02159",
        "inchikey": "OVEAWSPZRGBTSS-LLVKDONJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "N2-Malonyl-D-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.17;1:12:14.05;1:15:3.52;1:20:4.21",
        "pkb": "1:17:-6.05",
        "smiles": "O=C([O-])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucorn",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid; N2-Succinyl-L-ornithine; N2-succinyl-L-ornithine; N2-succinylornithine",
            "BiGG: sucorn",
            "ChlamyCyc: N2-SUCCINYLORNITHINE",
            "EcoCyc: N2-SUCCINYLORNITHINE",
            "KEGG: C03415",
            "MetaCyc: N2-SUCCINYLORNITHINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.72,
        "deltagerr": 0.7,
        "formula": "C9H15N2O5",
        "id": "cpd02160",
        "inchikey": "VWXQFHJBQHTHMK-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "N2-Succinyl-L-ornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.27;1:7:3.32;1:15:4.09",
        "pkb": "1:9:9.90;1:14:-1.99",
        "smiles": "[NH3+]CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6,N6-Dimethyladenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6,N6-Dimethyladenosine",
            "KEGG: C03416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.98,
        "deltagerr": 1.87,
        "formula": "C12H17N5O4",
        "id": "cpd02161",
        "inchikey": "WVGPGNPCZPYCLK-WOUKDFQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "N6,N6-Dimethyladenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:18:13.89;1:21:14.78",
        "pkb": "1:6:-7.96;1:7:-5.00;1:9:-1.12;1:14:-3.85;1:15:3.65;1:18:-3.67;1:21:-2.98",
        "smiles": "CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ngamma-Nitro-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-NG-nitroarginine; L-nitroarginine; N(G)-Nitro-L-arginine; N(omega)-Nitro-L-arginine; N-nitro-L-arginine; Ngamma-Nitro-L-arginine; nitroarginine",
            "KEGG: C03417",
            "MetaCyc: N-NITROARGININE",
            "PlantCyc: N-NITROARGININE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13N5O4",
        "id": "cpd02162",
        "inchikey": "SHQYRDQULVJJJT-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Ngamma-Nitro-L-arginine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:10.99;1:3:16.97;1:9:1.90",
        "pkb": "1:1:-5.29;1:3:-5.20;1:11:9.22;1:12:7.95",
        "smiles": "N/C([N-][N+](=O)[O-])=[NH+]\\CCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside 2'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside 2'-phosphate",
            "KEGG: C03418"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd02163",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Nucleoside 2'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.10;1:11:1.17;1:12:6.20;1:14:14.70",
        "pkb": "1:6:-3.65;1:7:-4.15;1:14:-2.98",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside 3'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside 3'-phosphate",
            "KEGG: C03419"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd02164",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Nucleoside 3'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.06;1:10:14.61;1:12:0.96;1:13:5.99",
        "pkb": "1:5:-4.15;1:8:-3.67;1:10:-2.98",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Palmitoylglycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8583; O-Palmitoylglycoprotein; O-palmitoylglycoprotein",
            "KEGG: C03422",
            "MetaCyc: CPD-8583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H35NO3R2",
        "id": "cpd02165",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 979.0,
        "name": "O-Palmitoylglycoprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.31;1:5:13.17",
        "pkb": "1:6:-8.32;1:10:1.88;1:28:-7.05",
        "smiles": "*N[C@@H](COC(=O)CCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-beta-D-Glucosylzeatin",
        "abstract_compound": null,
        "aliases": [
            "Name: O-beta-D-Glucosyl-trans-zeatin; O-beta-D-Glucosylzeatin; trans-Zeatin-O-glucoside; trans-zeatin-O-glucoside",
            "AraCyc: CPD-4614",
            "BrachyCyc: CPD-4614",
            "CornCyc: CPD-4614",
            "KEGG: C03423",
            "MetaCyc: CPD-4614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.58,
        "deltagerr": 3.21,
        "formula": "C16H23N5O6",
        "id": "cpd02166",
        "inchikey": "UUPDCCPAOMDMPT-GIHYWFGSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "O-beta-D-Glucosylzeatin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.42;1:10:13.20;1:11:12.21;1:12:15.03;1:27:9.86",
        "pkb": "1:9:-3.68;1:10:-3.65;1:11:-3.95;1:12:-2.98;1:22:-8.04;1:24:4.03;1:25:-0.58",
        "smiles": "C/C(=C\\CNc1ncnc2[nH]cnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl oleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl oleate; Oleic acid methyl ester",
            "KEGG: C03425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 317.23,
        "deltagerr": 1.5,
        "formula": "C19H36O2",
        "id": "cpd02167",
        "inchikey": "QYDYPVFESGNLHU-KHPPLWFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Methyl oleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.02",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prephytoene diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R,3R)-prephytoene diphosphate; Prephytoene diphosphate; prephytoene diphosphate",
            "AraCyc: CPD-464",
            "BiGG: prephytedp",
            "BrachyCyc: CPD-464",
            "KEGG: C03427",
            "MetaCyc: CPD-464"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -246.69,
        "deltagerr": 3.98,
        "formula": "C40H66O7P2",
        "id": "cpd02168",
        "inchikey": "RVCNKTPCHZNAAO-IMSLGMFESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 720.0,
        "name": "Prephytoene diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:3.22;1:26:1.78;1:27:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@]1(C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prsqdp",
        "abstract_compound": null,
        "aliases": [
            "Name: Presqualene diphosphate; presqualene diphosphate",
            "AraCyc: CPD-465",
            "BiGG: psqldp",
            "BrachyCyc: CPD-465",
            "KEGG: C03428",
            "MetaCyc: CPD-465"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -302.87,
        "deltagerr": 3.09,
        "formula": "C30H50O7P2",
        "id": "cpd02169",
        "inchikey": "ATZKAUGGNMSCCY-QLYDTTAWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Presqualene diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:3.22;1:24:1.78;1:25:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@]1(C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 7-O-beta-D-glucoside; Quercetin 7-O-glucoside; Quercimeritrin; quercetin 7-O-glucoside; quercimeritrin",
            "AraCyc: CPD-8006",
            "BrachyCyc: CPD-8006",
            "KEGG: C03430; C12639",
            "MaizeCyc: CPD-8006",
            "MetaCyc: CPD-8006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -344.26,
        "deltagerr": 3.32,
        "formula": "C21H20O12",
        "id": "cpd02170",
        "inchikey": "BBFYUPYFXSSMNV-HMGRVEAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Quercetin 7-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.43;1:15:12.34;1:24:9.29;1:27:12.80;1:28:11.86;1:31:14.42;1:32:13.34;1:33:15.03",
        "pkb": "1:12:-5.13;1:15:-4.04;1:24:-6.30;1:27:-3.95;1:28:-6.29;1:31:-3.68;1:32:-3.65;1:33:-2.98",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Inosyl-L-homocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Inosyl-L-homocysteine",
            "KEGG: C03431",
            "MetaCyc: CPD-601",
            "PoplarCyc: CPD-601",
            "SoyCyc: CPD-601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.71,
        "deltagerr": 1.14,
        "formula": "C14H19N5O6S",
        "id": "cpd02171",
        "inchikey": "VNPWVMVYUSNFAW-WFMPWKQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "S-Inosyl-L-homocysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.56;1:8:14.02;1:15:1.84;1:26:11.76",
        "pkb": "1:7:-3.85;1:8:-3.65;1:16:9.32;1:19:-1.97;1:23:0.63;1:26:-5.63",
        "smiles": "[NH3+][C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "atnodp",
        "abstract_compound": null,
        "aliases": [
            "Name: (hydroxy-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenoxy)phosphinoyl)oxyphosphonic acid; Solanesyl diphosphate; Solanesyl pyrophosphate; all-trans-Nonaprenyl diphosphate; all-trans-nonaprenyl diphosphate; solanesyl diphosphate; solanesyl pyrophosphate; solanyl pyrophosphate",
            "AraCyc: SOLANESYL-PYROPHOSPHATE",
            "BrachyCyc: SOLANESYL-PYROPHOSPHATE",
            "ChlamyCyc: SOLANESYL-PYROPHOSPHATE",
            "KEGG: C04145",
            "MetaCyc: CPD-21340; SOLANESYL-PYROPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 492.23,
        "deltagerr": 5.22,
        "formula": "C45H74O7P2",
        "id": "cpd02172",
        "inchikey": "IVLBHBFTRNVIAP-MEGGAXOGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "Solanesyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.20;1:7:1.77;1:8:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptamine 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptamine 4-phosphate",
            "KEGG: C03433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -219.66,
        "deltagerr": 1.94,
        "formula": "C6H15N2O7P",
        "id": "cpd02173",
        "inchikey": "UGKIWJFUWGWWEX-XJQRDMAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Streptamine 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.19;1:4:6.18;1:12:12.92;1:14:13.83;1:15:14.63",
        "pkb": "1:10:9.01;1:12:-3.64;1:14:-3.31;1:15:-3.47;1:16:7.28",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrachlorohydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-Tetrachlorohydroquinone; 2,3,5,6-tetrachlorohydroquinone; TeCH; Tetrachlorohydroquinone; tetrachlorohydroquinone",
            "CornCyc: TETRACHLOROHYDROQUINONE",
            "KEGG: C03434",
            "MetaCyc: TETRACHLOROHYDROQUINONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.6,
        "deltagerr": 2.75,
        "formula": "C6HCl4O2",
        "id": "cpd02174",
        "inchikey": "STOSPPMGXZPHKP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Tetrachlorohydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.31;1:12:5.58",
        "pkb": "1:4:-8.09;1:12:-8.09",
        "smiles": "[O-]c1c(Cl)c(Cl)c(O)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-4-Hydroxy-D-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: allo-4-hydroxy-D-proline; cis-4-Hydroxy-D-proline; cis-4-hydroxy-D-proline",
            "KEGG: C03440",
            "MetaCyc: CIS-4-HYDROXY-D-PROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.2,
        "deltagerr": 2.09,
        "formula": "C5H9NO3",
        "id": "cpd02175",
        "inchikey": "PMMYEEVYMWASQN-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "cis-4-Hydroxy-D-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.86;1:8:1.64",
        "pkb": "1:5:10.62;1:6:-2.88",
        "smiles": "O=C([O-])[C@H]1C[C@@H](O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-4-Hydroxy-L-proline",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8NO3",
        "id": "cpd02176",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "cis-4-Hydroxy-L-proline",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-L-dihydrostreptose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[2-[[[[3,4-dihydroxy-3-(hydroxymethyl)-2-methyl- tetrahydrofuran-5-yl]oxy-hydroxy-phosphinoyl]oxy-hydroxy- phosphinoyl]oxymethyl]-3-hydroxy-tetrahydrofuran-5-yl]-5-methyl- 1H-pyrimidine-2,4-dione; dTDP-L-dihydrostreptose",
            "KEGG: C03442",
            "MetaCyc: DTDP-L-DIHYDROSTREPTOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -687.78,
        "deltagerr": 2.73,
        "formula": "C16H24N2O15P2",
        "id": "cpd02177",
        "inchikey": "LOULRGSWJAXPFN-JHJMUWKLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-L-dihydrostreptose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.95;1:13:14.04;1:20:3.18;1:24:1.73;1:30:13.10;1:33:11.79;1:35:15.19",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-4.06;1:33:-4.10;1:35:-3.15",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](C)[C@](O)(CO)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxaloacetamide",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4NO4",
        "id": "cpd02178",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Oxaloacetamide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "p-Chloromercuribenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-carboxyphenyl)-chloro-mercury; 4-chloromercuribenzoic acid; PCMB; p-CMB; p-Chloromercuribenzoate; p-Chloromercuribenzoic acid; p-chloromercuribenzoate; p-chloromercuribenzoic acid",
            "AraCyc: CPD-29",
            "CornCyc: CPD-29",
            "EcoCyc: CPD-29",
            "KEGG: C03444",
            "MetaCyc: CPD-29"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4ClHgO2",
        "id": "cpd02179",
        "inchikey": "YFZOUMNUDGGHIW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "p-Chloromercuribenzoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.90",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc([Hg]Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-exo-5-Hydroxycamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-5-exo-hydroxycamphor; (+)-exo-5-Hydroxycamphor; (+)-exo-5-hydroxycamphor; 5-exo-Hydroxycamphor",
            "BrachyCyc: CPD-863",
            "ChlamyCyc: CPD-863",
            "KEGG: C03448",
            "MaizeCyc: CPD-863",
            "MetaCyc: CPD-863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.53,
        "deltagerr": 6.15,
        "formula": "C10H16O2",
        "id": "cpd02180",
        "inchikey": "DJQYBVLXBVJHMU-PJKMHFRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(+)-exo-5-Hydroxycamphor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.88",
        "pkb": "1:10:-7.49;1:12:-2.85",
        "smiles": "CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-Arylcarbonyl)-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-Arylcarbonyl)-alanine",
            "KEGG: C03450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.0,
        "deltagerr": 0.88,
        "formula": "C10H11NO3",
        "id": "cpd02181",
        "inchikey": "QXRCVKLRAOSZCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "(3-Arylcarbonyl)-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.29;1:13:1.90",
        "pkb": "1:6:-7.96;1:12:8.96",
        "smiles": "[NH3+]C(CC(=O)c1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lgt-S",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-S-Lactoylglutathione; (R)-S-lactoylglutathione; D-lactoylglutathione; S-D-Lactoylglutathione; S-D-lactoylglutathione; S-lactoyl-glutathione",
            "AraCyc: S-LACTOYL-GLUTATHIONE",
            "BiGG: lgt__S",
            "BrachyCyc: S-LACTOYL-GLUTATHIONE",
            "KEGG: C03451",
            "MetaCyc: S-LACTOYL-GLUTATHIONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.37,
        "deltagerr": 1.22,
        "formula": "C13H20N3O8S",
        "id": "cpd02182",
        "inchikey": "VDYDCVUWILIYQF-CSMHCCOUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "(R)-S-Lactoylglutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.13;1:7:14.41;1:19:13.30;1:21:3.34;1:24:1.74",
        "pkb": "1:10:-1.83;1:19:-3.54;1:23:9.31",
        "smiles": "C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxalc",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-5-oxohex-2-enedioate; (4E)-2-oxohex-4-enedioate; (Z)-5-Oxohex-2-enedioate; 2-oxo-3-hexenedioate; 4-Oxalocrotonate; 4-oxalocrotonate; gamma-Oxalocrotonate",
            "AlgaGEM: S__40_Z_41__45_5_45_Oxohex_45_2_45_enedioate_c",
            "AraGEM: S__40_Z_41__45_5_45_Oxohex_45_2_45_enedioate_c",
            "BiGG: oxalc",
            "KEGG: C03453",
            "MetaCyc: CPD-13337"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -166.47,
        "deltagerr": 0.64,
        "formula": "C6H4O5",
        "id": "cpd02183",
        "inchikey": "OOEDHTCVMHDXRH-HNQUOIGGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "4-Oxalocrotonate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.48;1:7:2.71;1:10:3.90",
        "pkb": "1:5:-9.75",
        "smiles": "O=C([O-])/C=C/CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-cis-Retinyl palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-cis-Retinyl palmitate; 11-cis-retinyl palmitate",
            "BiGG: retpalm_11_cis",
            "JP_Creinhardtii_MSB: M_retpalm_DASH_11_DASH_cis_s",
            "KEGG: C03455",
            "MetaCyc: CPD-523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.13,
        "deltagerr": 3.02,
        "formula": "C36H60O2",
        "id": "cpd02184",
        "inchikey": "VYGQUTWHTHXGQB-YEXJKBCSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "11-cis-Retinyl palmitate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:24:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC/C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,6-Trihydroxypyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,6-Trihydroxypyridine; 2,3,6-trihydroxypyridine; 6,3-dihydroxy-2-pyridinone",
            "KEGG: C03458",
            "MetaCyc: CPD-14083; CPD-2301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.79,
        "deltagerr": 1.64,
        "formula": "C5H5NO3",
        "id": "cpd02185",
        "inchikey": "YXJHZIOEJRCYHK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "2,3,6-Trihydroxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.10;1:6:9.43;1:9:13.16",
        "pkb": "1:3:0.83;1:4:-7.09;1:6:-6.08;1:9:-6.67",
        "smiles": "Oc1ccc(O)c(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxglyc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-oxosuccinate; 2-hydroxy-3-oxosuccinate; Oxaloglycolate",
            "BiGG: oxglyc",
            "EcoCyc: CPD-66",
            "KEGG: C03459",
            "MetaCyc: CPD-66",
            "iYO844: oxglyc"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -208.73,
        "deltagerr": 0.55,
        "formula": "C4H2O6",
        "id": "cpd02186",
        "inchikey": "RMHHUKGVZFVHED-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Oxaloglycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.63;1:7:3.03;1:9:2.12",
        "pkb": "1:4:-4.67",
        "smiles": "O=C([O-])C(=O)C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mp2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylprop-2-enoyl-CoA; 2-methylprop-2-enoyl-CoA; M_Methylacrylyl_CoA; Methacrylyl-CoA; Methylacrylyl-CoA; methacrylyl-CoA; methacrylyl-coenzyme A; methylacrylyl-CoA",
            "AraCyc: METHACRYLYL-COA",
            "BiGG: 2mp2coa",
            "BrachyCyc: METHACRYLYL-COA",
            "KEGG: C03460",
            "MetaCyc: METHACRYLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -400.78,
        "deltagerr": 2.03,
        "formula": "C25H36N7O17P3S",
        "id": "cpd02187",
        "inchikey": "NPALUEYCDZWBOV-NDZSKPAWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "Methacrylyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans,6-trans-Farnesal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal; (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal; (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal; (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal; (2E,6E)-Farnesal; (2E,6E)-farnesal; 2-trans,6-trans-Farnesal; 2-trans-6-trans-farnesal; E,E-farnesal; Farnesal; trans,trans-Farnesal",
            "AraCyc: 2-TRANS6-TRANS-FARNESAL",
            "CornCyc: 2-TRANS6-TRANS-FARNESAL",
            "KEGG: C03461",
            "MaizeCyc: 2-TRANS6-TRANS-FARNESAL",
            "MetaCyc: 2-TRANS6-TRANS-FARNESAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 276.09,
        "deltagerr": 1.72,
        "formula": "C15H24O",
        "id": "cpd02188",
        "inchikey": "YHRUHBBTQZKMEX-YFVJMOTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "2-trans,6-trans-Farnesal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-4.06",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3''-Adenylylstreptomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3''-Adenylylstreptomycin; 3''-adenylylstreptomycin",
            "KEGG: C03462",
            "MetaCyc: CPD-484"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -550.37,
        "deltagerr": 6.53,
        "formula": "C31H53N12O18P",
        "id": "cpd02189",
        "inchikey": "XXCKFFAFJMNLBC-YSLWDUGSSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "3''-Adenylylstreptomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:11.09;1:40:1.79",
        "pkb": "1:9:-4.47;1:19:8.48;1:38:11.60;1:45:10.58;1:57:-7.46;1:58:-1.05;1:61:3.94",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-vinylacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-vinylacetyl-CoA",
            "KEGG: C03466"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -379.63,
        "deltagerr": 2.05,
        "formula": "C26H38N7O17P3S",
        "id": "cpd02191",
        "inchikey": "JBMJJWIKMZYESJ-ZMHDXICWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "3-Methyl-vinylacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C=C(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Ketoisocaproate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4-Methyl-3-oxopentanoate; 3-Oxo-4-methylpentanoate; 3-Oxo-4-methylpentanoic acid; 3-oxo-4-methylpentanoate; 4-Methyl-3-oxopentanoic acid; 4-methyl-3-oxopentanoate; beta-Ketoisocaproate; beta-Ketoisocaproic acid; beta-ketoisocaproate; beta-oxo-4-methylcaproate",
            "KEGG: C03467",
            "MetaCyc: CPD-7030"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.07,
        "deltagerr": 0.39,
        "formula": "C6H9O3",
        "id": "cpd02192",
        "inchikey": "ZXLSKTZECNUVIS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "beta-Ketoisocaproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.44;1:9:4.37",
        "pkb": "1:4:-7.59",
        "smiles": "CC(C)C(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strictosidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha(S)-Strictosidine; 3-alpha(S)-strictosidine; Strictosidine; strictosidine",
            "AraCyc: STRICTOSIDINE",
            "BrachyCyc: STRICTOSIDINE",
            "ChlamyCyc: STRICTOSIDINE",
            "KEGG: C03470",
            "MetaCyc: STRICTOSIDINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -172.84,
        "deltagerr": 3.82,
        "formula": "C27H35N2O9",
        "id": "cpd02193",
        "inchikey": "XBAMJZTXGWPTRM-AWTFMMIESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "Strictosidine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.21;1:27:14.41;1:28:13.20;1:29:15.01;1:32:16.40",
        "pkb": "1:2:9.34;1:11:-5.04;1:19:-4.16;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(p-Hydroxyphenyl)ethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(p-Hydroxyphenyl)ethylamine",
            "KEGG: C03473"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 94.44,
        "deltagerr": 0.7,
        "formula": "C8H12NO",
        "id": "cpd02194",
        "inchikey": "CDQPLIAKRDYOCB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "1-(p-Hydroxyphenyl)ethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.09",
        "pkb": "1:6:9.91;1:10:-5.96",
        "smiles": "CC([NH3+])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitroquinoline 1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitroquinoline 1-oxide; 4-Nitroquinoline N-oxide; 4-nitroquinoline-N-oxide; Nitrochin",
            "KEGG: C03474",
            "MetaCyc: 4-NITROQUINOLINE-N-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H6N2O3",
        "id": "cpd02195",
        "inchikey": "YHQDZJICGQWFHK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "4-Nitroquinoline 1-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:2.16",
        "smiles": "O=[N+]([O-])c1cc[n+]([O-])c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,12-Dihydroxanthommatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,12-Dihydroxanthommatin; 5,12-dihydroxanthommatin",
            "KEGG: C03476",
            "MetaCyc: 512-DIHYDROXANTHOMMATIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -164.62,
        "deltagerr": 3.73,
        "formula": "C20H13N3O8",
        "id": "cpd02196",
        "inchikey": "ABIPFCSMJJXHMC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "5,12-Dihydroxanthommatin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.68;1:13:8.50;1:17:7.90;1:23:16.59;1:25:1.48;1:31:0.87",
        "pkb": "1:4:-3.22;1:10:5.77;1:13:-5.15;1:17:-6.13;1:29:11.62",
        "smiles": "[NH3+]C(CC(=O)c1cccc2c1N[c-]1c(cc(=O)c3[nH+]c(C(=O)[O-])cc([O-])c31)O2)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5fthf",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-5-formyl-tetrahydrofolate mono-L-glutamate; (6S)-leucovorin; 5-CHO-THF; 5-CHO-THF monoglutamate; 5-Formyltetrahydrofolate; 5-formyl-H4F; 5-formyl-H4F monoglutamate; 5-formyl-THF; 5-formyl-THF leucovorin; 5-formyl-THF monoglutamate; 5-formyl-tetrahydrofolate; Folinic acid; L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid; Leucovorin; N5-formyl-H4F; N5-formyl-H4F monoglutamate; N5-formyl-H4PteGlu1; N5-formyl-THF; N5-formyl-THF monoglutamate; citrovorum factor; folinate; folinic acid; folinic acid monoglutamate; formyl-H4F; formyl-H4F monoglutamate; n5-formyl-thf; n5-formyl-thf monoglutamate; n5-formyltetrahydrofolate; n5-formyltetrahydrofolate monoglutamate",
            "AraCyc: 5-FORMYL-THF",
            "BiGG: 5fthf",
            "BrachyCyc: 5-FORMYL-THF",
            "KEGG: C03479",
            "MetaCyc: 5-FORMYL-THF"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -142.75,
        "deltagerr": 2.96,
        "formula": "C20H21N7O7",
        "id": "cpd02197",
        "inchikey": "VVIAGPKUTFNRDU-STQMWFEESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 471.0,
        "name": "5-Formyltetrahydrofolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.79;1:12:17.31;1:14:19.95;1:22:15.90;1:28:4.21;1:32:3.47",
        "pkb": "1:3:-0.46;1:12:-3.57;1:14:2.80",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenosine tetraphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosine 5'-tetraphosphate; Adenosine tetraphosphate; adenosine tetraphosphate; p4A",
            "AraCyc: CPD-607",
            "EcoCyc: CPD-607",
            "KEGG: C03483",
            "MetaCyc: CPD-607",
            "PlantCyc: CPD-607"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -756.33,
        "deltagerr": 0.85,
        "formula": "C10H13N5O16P4",
        "id": "cpd02198",
        "inchikey": "WWMWAMFHUSTZTA-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.0,
        "name": "Adenosine tetraphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:3.33;1:26:0.71;1:30:0.60;1:33:7.42;1:34:2.72",
        "pkb": "1:6:-7.46;1:9:-1.06;1:15:4.93",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic primary alcohol",
        "abstract_compound": null,
        "aliases": [
            "BiGG: bzalc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8O",
        "id": "cpd02199",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Aromatic primary alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CDP-N-methylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-N-methylethanolamine",
            "AraCyc: CDP-N-METHYLETHANOLAMIN",
            "BrachyCyc: CDP-N-METHYLETHANOLAMIN",
            "CornCyc: CDP-N-METHYLETHANOLAMIN",
            "KEGG: C03486",
            "MetaCyc: CDP-N-METHYLETHANOLAMIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -318.11,
        "deltagerr": 1.6,
        "formula": "C12H21N4O11P2",
        "id": "cpd02200",
        "inchikey": "RSPRLQAZJOAGFP-QCNRFFRDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "CDP-N-methylethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.56;1:14:14.03;1:17:19.22;1:20:1.80;1:24:3.18",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66;1:28:10.04",
        "smiles": "C[NH2+]CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4ppan",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4'-Phosphopantothenate; (R)-4'-phosphopantothenate; 4'-P-Pantothenate; 4'-phosphopantothenate; 4-phosphopantothenate; D-4'-Phosphopantothenate; D-4'-phosphopantothenate; D-4-Phosphopantothenate",
            "AraCyc: 4-P-PANTOTHENATE",
            "BiGG: 4ppan",
            "BrachyCyc: 4-P-PANTOTHENATE",
            "KEGG: C03492",
            "MetaCyc: 4-P-PANTOTHENATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -241.2,
        "deltagerr": 1.1,
        "formula": "C9H15NO8P",
        "id": "cpd02201",
        "inchikey": "XHFVGHPGDLDEQO-ZETCQYMHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "4-phosphopantothenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.69;1:11:1.79;1:12:6.82;1:14:15.79;1:18:4.47",
        "pkb": "1:4:-3.81;1:8:-5.78",
        "smiles": "CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-4-Hydroxyphenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (alphaR)-alpha-Amino-4-hydroxybenzeneacetic acid; D-4-Hydroxyphenylglycine; p-hydroxy-D-phenylglycine",
            "KEGG: C03493",
            "MetaCyc: P-HYDROXY-D-PHENYLGLYCINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.16,
        "deltagerr": 0.7,
        "formula": "C8H9NO3",
        "id": "cpd02202",
        "inchikey": "LJCWONGJFPCTTL-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "D-4-Hydroxyphenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.74;1:12:9.55",
        "pkb": "1:10:8.57;1:12:-5.96",
        "smiles": "[NH3+][C@@H](C(=O)[O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Erythritol 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-4-(phosphooxy)butane-1,2,3-triol; D-Erythritol 4-phosphate; D-erythritol 4-phosphate; D-erythritol-4-phosphate; L-Erythritol 1-phosphate; L-erythritol 1-phosphate",
            "ChlamyCyc: D-ERYTHRITOL-4P",
            "KEGG: C03494",
            "MetaCyc: D-ERYTHRITOL-4P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -267.66,
        "deltagerr": 0.31,
        "formula": "C4H9O7P",
        "id": "cpd02203",
        "inchikey": "QRDCEYBRRFPBMZ-IUYQGCFVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "D-Erythritol 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.49;1:4:6.52;1:9:13.06;1:11:14.39;1:12:15.74",
        "pkb": "1:9:-3.53;1:11:-3.51;1:12:-2.97",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxy-5-methylcytidylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxy-5-methylcytidylate; 5-Methyldeoxycytidine 5'-phosphate; 5-methyldeoxycytidine 5'-phosphate; Deoxy-5-methylcytidylate; deoxy-5-methylcytidylate",
            "KEGG: C03495",
            "MetaCyc: CPD-399"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -149.34,
        "deltagerr": 1.03,
        "formula": "C10H14N3O7P",
        "id": "cpd02204",
        "inchikey": "RGDVNLHBCKWZDA-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Deoxy-5-methylcytidylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.99;1:17:19.21;1:19:1.16;1:20:6.27",
        "pkb": "1:3:-4.78;1:9:4.41;1:13:-3.24",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl (R)-3-hydroxybutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl (R)-3-hydroxybutanoate",
            "KEGG: C03499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.8,
        "deltagerr": 0.5,
        "formula": "C6H12O3",
        "id": "cpd02205",
        "inchikey": "OMSUIQOIVADKIM-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Ethyl (R)-3-hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.41",
        "pkb": "1:5:-7.06;1:7:-2.62",
        "smiles": "CCOC(=O)C[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl acetoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxobutanoic acid ethyl ester; Ethyl 3-oxobutanoate; Ethyl acetoacetate; acetoacetic acid, ethyl ester; active acetyl acetate; butanoic acid, 3-oxo-ethyl ester; diacetic ether; ethyl 3-oxobutanoate; ethyl 3-oxobutyrate; ethyl acetoacetate; ethyl acetylacetate; ethyl acetylacetonate; ethyl beta-ketobutyrate; ethyl-acetoacetate",
            "EcoCyc: ETHYL-ACETOACETATE",
            "KEGG: C03500",
            "MetaCyc: ETHYL-ACETOACETATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.02,
        "deltagerr": 0.52,
        "formula": "C6H10O3",
        "id": "cpd02206",
        "inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Ethyl acetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.93",
        "pkb": "1:5:-6.96;1:7:-7.85",
        "smiles": "CCOC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-D-galactoside",
            "KEGG: C03502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -186.34,
        "deltagerr": 3.01,
        "formula": "C21H20O8",
        "id": "cpd02207",
        "inchikey": "XUDNWQSXPROHLK-RCHULGBISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Flavonol 3-O-D-galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.20;1:27:14.42;1:28:13.20;1:29:15.03",
        "pkb": "1:4:-6.71;1:6:-5.14;1:11:-9.74;1:17:-4.30;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucosyloxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucosyloxyanthraquinone",
            "KEGG: C03503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.94,
        "deltagerr": 3.34,
        "formula": "C20H18O8",
        "id": "cpd02208",
        "inchikey": "KIAQLDGFGYNFJU-DBTZYBQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Glucosyloxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:12.20;1:26:14.42;1:27:13.20;1:28:15.03",
        "pkb": "1:7:-5.40;1:10:-8.28;1:12:-7.44;1:17:-4.31;1:23:-3.95;1:26:-3.68;1:27:-3.65;1:28:-2.98",
        "smiles": "O=C1c2ccccc2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetol phosphate; Hydroxyacetone phosphate; acetol phosphate; hydroxyacetone phosphate",
            "KEGG: C03505",
            "MetaCyc: HYDROXYACETONE-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -223.85,
        "deltagerr": 0.28,
        "formula": "C3H5O5P",
        "id": "cpd02209",
        "inchikey": "YUDNQQJOVFPCTF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Acetol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.25;1:4:6.28;1:6:17.54",
        "pkb": "1:9:-7.84",
        "smiles": "CC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ig3p",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate; (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate; (3-Indolyl)-glycerol phosphate; 1-(indol-3-yl)glycerol 3-phosphate; 1-(indol-3-yl)glycerol-3-P; 1-(indol-3-yl)glycerol-3-phosphate; 1-C-(Indol-3-yl)glycerol 3-phosphate; C--3-Indolyl-glycerol3-phosphate; C1-(3-Indolyl)-glycerol 3-phosphate; Indole-3-glycerol phosphate; Indoleglycerol phosphate; indole-3-glycerol-P; indole-3-glycerol-phosphate; indoleglycerol phosphate",
            "AraCyc: INDOLE-3-GLYCEROL-P",
            "BiGG: 3ig3p",
            "BrachyCyc: INDOLE-3-GLYCEROL-P",
            "KEGG: C03506",
            "MetaCyc: INDOLE-3-GLYCEROL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -143.87,
        "deltagerr": 0.9,
        "formula": "C11H12NO6P",
        "id": "cpd02210",
        "inchikey": "NQEQTYPJSIEPHW-MNOVXSKESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Indoleglycerol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.24;1:12:13.10;1:16:14.53;1:18:1.49;1:19:6.51",
        "pkb": "1:12:-3.56;1:16:-3.45",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2aobut",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-3-oxobutanoic acid; 2-amino-3-ketobutyrate; 2-amino-3-oxobutanoate; 2-amino-3-oxobutyrate; 2-amino-acetoacetate; 3-keto-L-threonine; L-2-Amino-3-oxobutanoate; L-2-Amino-3-oxobutanoic acid; L-2-Amino-acetoacetate; L-2-amino-3-ketobutyrate; L-2-amino-3-oxobutanoate; L-2-amino-3-oxobutyrate; L-2-amino-acetoacetate; alpha-amino-beta-ketobutyrate",
            "BiGG: 2aobut",
            "ChlamyCyc: AMINO-OXOBUT",
            "EcoCyc: AMINO-OXOBUT",
            "KEGG: C03508",
            "MetaCyc: AMINO-OXOBUT"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.51,
        "deltagerr": 0.34,
        "formula": "C4H7NO3",
        "id": "cpd02211",
        "inchikey": "SAUCHDKDCUROAO-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "L-2-Amino-acetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.66;1:7:1.87",
        "pkb": "1:4:7.25;1:6:-8.10",
        "smiles": "CC(=O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arabinitol 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabinitol 5-phosphate",
            "KEGG: C03509"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -284.85,
        "deltagerr": 0.33,
        "formula": "C5H11O8P",
        "id": "cpd02212",
        "inchikey": "VJDOAZKNBQCAGE-VAYJURFESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "L-Arabinitol 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.77;1:6:13.78;1:8:15.82;1:10:14.83;1:12:1.49;1:13:6.52",
        "pkb": "1:4:-3.63;1:6:-3.54;1:8:-3.52;1:10:-2.97",
        "smiles": "O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Methionine sulfoximine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Amino-4-(S-methylsufonimidoyl)-butanoic acid; L-Methionine sulfoximine; L-methionine-D,L-sulphoximine; MSX; methionine sulfoximine",
            "AraCyc: CPD-9035",
            "CornCyc: CPD-9035",
            "EcoCyc: CPD-9035",
            "KEGG: C03510",
            "MetaCyc: CPD-9035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12N2O3S",
        "id": "cpd02213",
        "inchikey": "SXTAYKAGBXMACB-DPVSGNNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Methionine sulfoximine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.89",
        "pkb": "1:10:3.22;1:11:9.09",
        "smiles": "CS(=N)(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evodin",
        "abstract_compound": null,
        "aliases": [
            "Name: Evodin; Limonin; limonin; limonoate D-ring-lactone",
            "CornCyc: LIMONIN",
            "KEGG: C03514",
            "MetaCyc: LIMONIN",
            "PoplarCyc: LIMONIN",
            "SoyCyc: LIMONIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30O8",
        "id": "cpd02214",
        "inchikey": "KBDSLGBFQAGHBE-MSGMIQHVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "Evodin",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.48",
        "pkb": "1:5:-4.57;1:16:-7.92;1:18:-7.41;1:26:-3.98;1:30:-2.85;1:34:-6.85",
        "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteolin 7-O-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteolin 7-O-beta-D-glucuronide; Luteolin 7-O-glucuronide; luteolin 7-O-beta-D-glucuronide; luteolin 7-O-glucuronide",
            "AraCyc: LUTEOLIN-7-O-BETA-D-GLUCURONIDE",
            "CornCyc: LUTEOLIN-7-O-BETA-D-GLUCURONIDE",
            "KEGG: C03515",
            "MetaCyc: LUTEOLIN-7-O-BETA-D-GLUCURONIDE",
            "PlantCyc: LUTEOLIN-7-O-BETA-D-GLUCURONIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -349.22,
        "deltagerr": 3.21,
        "formula": "C21H17O12",
        "id": "cpd02215",
        "inchikey": "VSUOKLTVXQRUSG-ZFORQUDYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Luteolin 7-O-glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.72;1:22:19.80;1:27:2.74;1:29:13.31;1:30:14.76;1:31:12.46;1:32:7.30;1:33:11.89",
        "pkb": "1:17:-6.72;1:29:-3.73;1:30:-3.69;1:31:-3.95;1:32:-6.43;1:33:-6.32",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mppp9",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium protoporphyrin; Magnesium protoporphyrin IX; Mg-protoporphyrin; Mg-protoporphyrin IX; MgP; magnesium protoporphyrin",
            "AraCyc: MG-PROTOPORPHYRIN",
            "BiGG: mppp9",
            "BrachyCyc: MG-PROTOPORPHYRIN",
            "KEGG: C03516",
            "MetaCyc: MG-PROTOPORPHYRIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H30MgN4O4",
        "id": "cpd02216",
        "inchikey": "REJJDEGSUOCEEW-RGGAHWMASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Mg-protoporphyrin IX",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.88;1:39:4.44",
        "pkb": "1:9:3.13;1:19:2.56",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c(CCC(=O)[O-])c3n1[Mg]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminide",
            "AlgaGEM: S_N_45_Acetyl_45_D_45_glucosaminide_c",
            "AraGEM: S_N_45_Acetyl_45_D_45_glucosaminide_c",
            "KEGG: C03518",
            "Maize_C4GEM: S_N_45_Acetyl_45_D_45_glucosaminide_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd02217",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-D-glucosaminide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.79;1:8:14.20;1:10:12.93;1:12:14.87",
        "pkb": "1:5:-4.97;1:6:-4.16;1:8:-3.52;1:10:-3.63;1:12:-2.98;1:16:-1.57",
        "smiles": "*OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-acetamido-3-phenylpropanoate; N-Acetyl-L-phenylalanine; N-acetyl-L-phenylalanine",
            "KEGG: C03519",
            "MetaCyc: CPD-439"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 36.62,
        "deltagerr": 0.71,
        "formula": "C11H12NO3",
        "id": "cpd02218",
        "inchikey": "CBQJSKKFNMDLON-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "N-Acetyl-L-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.02;1:11:14.29",
        "pkb": "1:14:-1.98",
        "smiles": "CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycolyl-D-mannosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycolyl-D-mannosamine; N-Glycolyl-D-mannosamine",
            "KEGG: C03521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.45,
        "deltagerr": 0.65,
        "formula": "C8H15NO7",
        "id": "cpd02219",
        "inchikey": "KSWRTSFNOKOHBE-BIAPBZAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Glycolyl-D-mannosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.48;1:6:14.02;1:8:11.45;1:10:13.10;1:12:15.01;1:15:14.49",
        "pkb": "1:6:-3.52;1:7:-4.38;1:8:-4.23;1:10:-3.63;1:12:-2.98;1:15:-3.39;1:16:-6.34",
        "smiles": "O=C(CO)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-4-aminobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-4-aminobenzoate",
            "KEGG: C03522"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.85,
        "deltagerr": 0.83,
        "formula": "C8H8NO2",
        "id": "cpd02220",
        "inchikey": "ZVIDMSBTYRSMAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "N-Methyl-4-aminobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.80",
        "pkb": "1:10:3.09",
        "smiles": "CNc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2'-Acetylgentamicin C1a",
        "abstract_compound": null,
        "aliases": [
            "Name: N2'-Acetylgentamicin C1a; N2'-acetylgentamicin C1A",
            "KEGG: C03524",
            "MetaCyc: N2-ACETYLGENTAMICIN-C1A"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 190.65,
        "deltagerr": 2.93,
        "formula": "C21H45N5O8",
        "id": "cpd02221",
        "inchikey": "RLGSXXMFPPOROB-JOYMZIHVSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "N2'-Acetylgentamicin C1a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.48;1:16:14.00;1:20:13.02;1:30:13.49",
        "pkb": "1:14:-3.78;1:16:-3.42;1:17:9.35;1:19:7.58;1:20:-3.63;1:21:8.87;1:31:9.84",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3NC(C)=O)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Acetylneuraminic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Acetylated sialic acid; O-Acetylneuraminic acid",
            "KEGG: C03525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -145.64,
        "deltagerr": 0.71,
        "formula": "C11H19NO9",
        "id": "cpd02222",
        "inchikey": "BJOZNDRNJJZHPZ-LUWBGTNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "O-Acetylneuraminic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.89;1:12:11.11;1:13:14.72;1:15:14.12;1:16:2.54",
        "pkb": "1:2:-6.03;1:7:8.25;1:9:-3.63;1:12:-5.17;1:13:-3.09;1:15:-3.53;1:21:-7.05",
        "smiles": "CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C(=O)[O-])C[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Sinapoylglucarolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid (3,4,5- trihydroxy-6-oxo-tetrahydropyran-2-yl)methyl ester; O-Sinapoylglucarolactone; O-sinapoylglucarolactone",
            "KEGG: C03526",
            "MetaCyc: O-SINAPOYLGLUCAROLACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -318.15,
        "deltagerr": 2.16,
        "formula": "C17H18O11",
        "id": "cpd02223",
        "inchikey": "UWTYNMLWDGHWKX-XAAJGCANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "O-Sinapoylglucarolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:15:18.89;1:19:9.29;1:20:14.58;1:21:12.91;1:22:11.61",
        "pkb": "1:18:-7.05;1:19:-5.42;1:20:-3.73;1:21:-3.75;1:22:-4.26;1:25:-4.60;1:26:-5.23",
        "smiles": "COc1cc(/C=C/C(=O)OC(=O)[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized Latia luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Latia oxyluciferin; Oxidized Latia luciferin; oxidized Latia luciferin; oxidized latia luciferin",
            "KEGG: C03527",
            "MetaCyc: OXIDIZED-LATIA-LUCIFERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 199.3,
        "deltagerr": 1.92,
        "formula": "C13H22O",
        "id": "cpd02224",
        "inchikey": "QJJDNZGPQDGNDX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Oxidized Latia luciferin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:19.60",
        "pkb": "1:13:-7.28",
        "smiles": "CC(=O)CCC1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrimidine 5'-nucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrimidine 5'-nucleotide; pyrimidine-5-nucleotide",
            "KEGG: C03536",
            "MetaCyc: PYRIMIDINE-5-NUCLEOTIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -303.06,
        "deltagerr": 1.98,
        "formula": "C9H12N2O7P",
        "id": "cpd02225",
        "inchikey": "HOIOQWNHWWQJPL-FNCVBFRFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Pyrimidine 5'-nucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.20;1:9:11.72;1:13:13.71;1:17:1.21;1:18:6.24",
        "pkb": "1:3:-5.13;1:9:-4.22;1:11:-4.15;1:13:-3.73",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H]([n+]2cccnc2)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Acetylthioethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Acetylthioethanolamine; S-acetylthioethanolamine",
            "KEGG: C03537",
            "MetaCyc: CPD-1096"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.79,
        "deltagerr": 0.82,
        "formula": "C4H10NOS",
        "id": "cpd02226",
        "inchikey": "YBWLIIDAKFNRBL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "S-Acetylthioethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-6.60;1:7:8.85",
        "smiles": "CC(=O)SCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhcys",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribose-5-S-homocysteine; S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine; S-(5-deoxy-D-ribos-5-yl)-L-homocysteine; S-D-Ribosyl-L-homocysteine; S-D-ribosyl-L-homocysteine; S-Ribosyl-L-homocysteine; S-Ribosylhomocysteine; S-ribosyl-L-homocysteine; S-ribosylhomocysteine; ribose-5-S-homocysteine",
            "AraCyc: CPD-564",
            "BiGG: rhcys",
            "BrachyCyc: CPD-564",
            "KEGG: C03539",
            "MetaCyc: CPD-564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -212.38,
        "deltagerr": 1.55,
        "formula": "C9H17NO6S",
        "id": "cpd02227",
        "inchikey": "IQFWYNFDWRYSRA-OEQWSMLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "S-Ribosylhomocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.32;1:7:14.33;1:9:12.94;1:16:1.80",
        "pkb": "1:1:-4.39;1:3:-4.38;1:7:-3.94;1:9:-3.66;1:15:9.50",
        "smiles": "[NH3+][C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiopurine S-methylether",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methylmercaptopurine; Thiopurine S-methylether",
            "AlgaGEM: S_6_45_Methylmercaptopurine_c",
            "AraGEM: S_6_45_Methylmercaptopurine_c",
            "KEGG: C16614",
            "TS_Athaliana: met375_c",
            "iRS1563: M_C16614_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.61,
        "deltagerr": 1.37,
        "formula": "C6H6N4S",
        "id": "cpd02228",
        "inchikey": "UIJIQXGRFSPYQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Thiopurine S-methylether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.98",
        "pkb": "1:4:0.84;1:8:2.39;1:9:-7.78",
        "smiles": "CSc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udcpdp",
        "abstract_compound": null,
        "aliases": [
            "Name: Bactoprenyl diphosphate; C55-PP; UPP (ambiguous); Und-PP; Undecaprenyl diphosphate; Undecaprenyldiphosphate; bactoprenyl pyrophosphate; di-trans,octa-cis-undecaprenyl diphosphate; di-trans,poly-cis-Undecaprenyl diphosphate; di-trans-poly-cis-undecaprenyl diphosphate; ditrans,octacis-Undecaprenyl diphosphate; undecaprenyl pyrophosphate (ambiguous); undecaprenyl-PP (ambiguous)",
            "AraCyc: UNDECAPRENYL-DIPHOSPHATE",
            "BiGG: udcpdp",
            "ChlamyCyc: UNDECAPRENYL-DIPHOSPHATE",
            "KEGG: C04574",
            "MetaCyc: UNDECAPRENYL-DIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 700.9,
        "deltagerr": 6.38,
        "formula": "C55H90O7P2",
        "id": "cpd02229",
        "inchikey": "NTXGVHCCXVHYCL-NTDVEAECSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.0,
        "name": "Bactoprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mi4p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 4-monophosphate; 1D-myo-Inositol 4-phosphate; 1D-myo-inositol (4)-monophosphate; 1D-myo-inositol (4)-phosphate; 1D-myo-inositol 4-monophosphate; D-myo-Inositol 4-phosphate; D-myo-inositol (4)-monophosphate; D-myo-inositol (4)-phosphate; D-myo-inositol 4-monophosphate; D-myo-inositol 4-phosphate; Inositol 4-phosphate; Ins(4)P; Ins(4)P1; Ins4P; inositol 4-phosphate; myo-Inositol 4-phosphate",
            "AraCyc: D-MYO-INOSITOL-4-PHOSPHATE",
            "BiGG: mi4p__D",
            "CornCyc: D-MYO-INOSITOL-4-PHOSPHATE",
            "KEGG: C03546",
            "MetaCyc: D-MYO-INOSITOL-4-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -329.32,
        "deltagerr": 1.77,
        "formula": "C6H11O9P",
        "id": "cpd02230",
        "inchikey": "INAPMGSXUVUWAF-CNWJWELYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Inositol 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.19;1:10:12.37;1:12:13.01;1:14:14.56;1:15:15.37;1:16:13.73",
        "pkb": "1:10:-3.67;1:12:-3.67;1:14:-3.65;1:15:-3.65;1:16:-3.65",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2,3-Epoxysuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2,3-Epoxysuccinate; trans-2,3-epoxysuccinate",
            "KEGG: C03548",
            "MetaCyc: CPD-562"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -169.03,
        "deltagerr": 0.89,
        "formula": "C4H2O5",
        "id": "cpd02231",
        "inchikey": "DCEMCPAKSGRHCN-JCYAYHJZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "trans-2,3-Epoxysuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.10;1:5:2.60;1:8:4.70",
        "pkb": "1:3:-4.35",
        "smiles": "O=C([O-])[C@@H]1O[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Coumarate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7O3",
        "id": "cpd02232",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "2-Coumarate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2aeppn",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-Aminoethyl)phosphonate; (2-aminoethane)phosphonate; (2-aminoethyl)phosphonate; 2-AEPn; 2-Aminoethylphosphonate; 2-aminoethanephosphonate; 2-aminoethylphosphonate; 2-aminoethylphosphonic acid; Ciliatine; ciliatine; phosphonoethylamine",
            "AlgaGEM: S__40_2_45_Aminoethyl_41_phosphonate_c",
            "BiGG: 2ameph",
            "EcoCyc: CPD-1106",
            "KEGG: C03557",
            "MetaCyc: CPD-1106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.09,
        "deltagerr": 1.74,
        "formula": "C2H8NO3P",
        "id": "cpd02233",
        "inchikey": "QQVDJLLNRSOCEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Ciliatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.07;1:5:1.53",
        "pkb": "1:7:10.43",
        "smiles": "[NH3+]CCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-Hydroxybutanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxybutanoyl-CoA; (R)-3-Hydroxybutanoyl-CoA",
            "AlgaGEM: S__40_R_41__45_3_45_Hydroxybutanoyl_45_CoA_c",
            "AraGEM: S__40_R_41__45_3_45_Hydroxybutanoyl_45_CoA_c; S__40_R_41__45_3_45_Hydroxybutanoyl_45_CoA_m; S__40_R_41__45_3_45_Hydroxybutanoyl_45_CoA_p; S__40_R_41__45_3_45_Hydroxybutanoyl_45_CoA_x",
            "BiGG: 3hbcoa__R",
            "DF_Athaliana: CPD-650",
            "KEGG: C03561"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -440.63,
        "deltagerr": 2.04,
        "formula": "C25H38N7O18P3S",
        "id": "cpd02234",
        "inchikey": "QHHKKMYHDBRONY-WZZMXTMRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "(R)-3-Hydroxybutanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Pyrroline-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Pyrroline 2-carboxylate; 1-Pyrroline-2-carboxylate; 1-Pyrroline-2-carboxylic acid; 1-pyrroline-2-carboxylate; 1-pyrroline-2-carboxylic acid; delta1-Pyrroline 2-carboxylate",
            "BiGG: 1p2cbxl",
            "KEGG: C03564",
            "MetaCyc: 1-PYROLINE-2-CARBOXYLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.81,
        "deltagerr": 1.37,
        "formula": "C5H7NO2",
        "id": "cpd02235",
        "inchikey": "RHTAIKJZSXNELN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "1-Pyrroline-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.93",
        "pkb": "1:5:1.72",
        "smiles": "O=C([O-])C1=[NH+]CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2''-Nucleotidylgentamicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-Nucleotidylgentamicin",
            "KEGG: C03565"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H50N5O13PR",
        "id": "cpd02236",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 672.0,
        "name": "2''-Nucleotidylgentamicin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2''-Nucleotidyltobramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-Nucleotidyltobramycin",
            "KEGG: C03566"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H47N5O15PR",
        "id": "cpd02237",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "2''-Nucleotidyltobramycin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:1.78;1:35:14.21;1:40:12.78",
        "pkb": "1:10:9.67;1:22:9.16;1:29:7.47;1:35:-3.63;1:38:8.66;1:40:-3.65;1:43:8.15",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OC2C(OC3C([NH3+])CC([NH3+])C(OC4OC([NH3+])C(O)CC4[NH3+])C3O)OC(CO)C(O)C2[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxydihydrodaidzein",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-2'-hydroxydihydrodaidzein; 2',4',7-trihydroxyisoflavanone; 2'-Hydroxy-2,3-dihydrodaidzein; 2'-Hydroxydihydrodaidzein; 2'-hydroxy-2,3-dihydrodaidzein; 2'-hydroxydihydrodaidzein",
            "AraCyc: 2-HYDROXY-23-DIHYDRODAIDZEIN",
            "CornCyc: 2-HYDROXY-23-DIHYDRODAIDZEIN",
            "KEGG: C03567",
            "MetaCyc: 2-HYDROXY-23-DIHYDRODAIDZEIN",
            "PlantCyc: 2-HYDROXY-23-DIHYDRODAIDZEIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.81,
        "deltagerr": 2.23,
        "formula": "C15H12O5",
        "id": "cpd02238",
        "inchikey": "WBOWBLGZAXVREM-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2'-Hydroxydihydrodaidzein",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.93;1:17:10.58;1:19:7.76;1:20:9.10",
        "pkb": "1:8:-7.85;1:9:-4.91;1:17:-5.67;1:19:-6.68;1:20:-5.73",
        "smiles": "O=C1c2ccc(O)cc2OC[C@H]1c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Phosphoadenylylsulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Phosphoadenylylsulfate",
            "KEGG: C03568"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -464.54,
        "deltagerr": 1.3,
        "formula": "C10H11N5O13P2S",
        "id": "cpd02239",
        "inchikey": "SGNZKKOMSOPYFR-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "2'-Phosphoadenylylsulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.02;1:18:-0.29;1:19:5.78;1:26:2.64;1:29:-1.99",
        "pkb": "1:11:-7.46;1:12:-1.01;1:13:-3.69;1:22:4.86",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3-Trihydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3-Trihydroxybiphenyl; 2,2',3-biphenyltriol; 2,2',3-trihydroxybiphenyl; 3-(2-hydroxyphenyl)catechol; biphenyl-2,2',3-triol",
            "KEGG: C03569",
            "MetaCyc: CPD-927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.2,
        "deltagerr": 1.63,
        "formula": "C12H10O3",
        "id": "cpd02240",
        "inchikey": "USBNIYMZDQVDSO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "2,2',3-Trihydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.15;1:11:8.34;1:14:10.64",
        "pkb": "1:8:-6.41;1:11:-5.60;1:14:-6.31",
        "smiles": "Oc1ccccc1-c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Mannosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-deoxy-D-mannose; 2-amino-2-Deoxy-D-Mannose; D-Mannosamine; D-mannosamine",
            "BrachyCyc: CPD-3683",
            "KEGG: C03570"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.28,
        "deltagerr": 0.43,
        "formula": "C6H14NO5",
        "id": "cpd02241",
        "inchikey": "MSWZFWKMSRAUBD-CBPJZXOFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Mannosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.97;1:8:14.91;1:10:14.26;1:11:11.73",
        "pkb": "1:3:-6.13;1:6:-3.63;1:8:-2.98;1:10:-3.51;1:11:-4.22;1:12:8.23",
        "smiles": "[NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-2-methylbutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-methylbutanoate",
            "KEGG: C03571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.98,
        "deltagerr": 1.04,
        "formula": "C5H11NO2",
        "id": "cpd02242",
        "inchikey": "GCHPUFAZSONQIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "2-Amino-2-methylbutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.68",
        "pkb": "1:5:9.78",
        "smiles": "CCC(C)([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-cis,cis-muconate; 2-chloro-cis,cis-muconate",
            "KEGG: C03572",
            "MetaCyc: 2-CL-MUCONATE",
            "iRS1563: M_C03572_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -127.4,
        "deltagerr": 1.15,
        "formula": "C6H3ClO4",
        "id": "cpd02243",
        "inchikey": "OZNNVVBQWHRHHH-HSFFGMMNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "2-Chloro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.95;1:10:3.87",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Formylaminobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Formylaminobenzaldehyde; 2-formylaminobenzaldehyde",
            "KEGG: C03574",
            "MetaCyc: CPD-248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.1,
        "deltagerr": 1.27,
        "formula": "C8H7NO2",
        "id": "cpd02244",
        "inchikey": "PVIMSPYDDGDCTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "2-Formylaminobenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.04",
        "pkb": "1:10:-7.31;1:11:-4.51",
        "smiles": "O=CNc1ccccc1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Iodophenol methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Iodophenol methyl ether; 2-iodophenol methyl ether",
            "KEGG: C03575",
            "MetaCyc: 2-IODOPHENOL-METHYL-ETHER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.02,
        "deltagerr": 1.3,
        "formula": "C7H7IO",
        "id": "cpd02245",
        "inchikey": "DVQWNQBEUKXONL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "2-Iodophenol methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.87",
        "smiles": "COc1ccccc1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "com",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-thioethanesulfonic acid; 2-Mercaptoethanesulfonate; 2-mercaptoethanesulfonate; 2-mercaptoethanesulphonic acid; 2-mercaptoethylsulfonate; 2-sulfanylethane-1-sulfonate; CoM; H-S-CoM; HS-CoM; Reduced coenzyme M; beta-mercaptoethanesulfonic acid; coenzyme M",
            "BiGG: com",
            "KEGG: C03576",
            "MetaCyc: CoM",
            "PoplarCyc: CoM",
            "RiceCyc: CoM"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.26,
        "deltagerr": 0.99,
        "formula": "C2H5O3S2",
        "id": "cpd02246",
        "inchikey": "ZNEWHQLOPFWXOF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-1.16;1:7:10.12",
        "pkb": "",
        "smiles": "O=S(=O)([O-])CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-OH-LTE4",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoate; 20-Hydroxyleukotriene E4; 20-OH-LTE4; 20-OH-Leukotriene E4; 20-hydroxy-leukotriene-E4",
            "KEGG: C03577",
            "MetaCyc: 20-HYDROXY-LEUKOTRIENE-E4"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 222.88,
        "deltagerr": 1.96,
        "formula": "C23H36NO6S",
        "id": "cpd02247",
        "inchikey": "BJRMBXPQAMDCMG-CMJQBAFXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "20-OH-LTE4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.56;1:17:2.39;1:20:4.46;1:31:16.84",
        "pkb": "1:6:-2.99;1:14:9.13;1:31:-1.99",
        "smiles": "[NH3+][C@@H](CS[C@H](/C=C/C=C/C=C\\C/C=C\\CCCCCO)[C@@H](O)CCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23,24-Dihydrocucurbitacin",
        "abstract_compound": null,
        "aliases": [
            "Name: 23,24-Dihydrocucurbitacin",
            "KEGG: C03578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H45O8R",
        "id": "cpd02248",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "23,24-Dihydrocucurbitacin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.92;1:20:12.81;1:24:19.55;1:32:13.49",
        "pkb": "1:17:-2.88;1:20:-3.69;1:21:-7.35;1:25:-7.91;1:32:-3.51;1:34:-8.44;1:40:-6.78",
        "smiles": "*[C@@]12C(=O)C[C@]3(C)C([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](O)C[C@@]3(C)C1CC=C1[C@H]2C[C@H](O)C(=O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A8",
        "abstract_compound": null,
        "aliases": [
            "Name: 2beta-Hydroxygibberellin 1; 2beta-hydroxygibberellin 1; GA8; Gibberellin A8; gibberellin A8",
            "AraCyc: CPD-204",
            "BrachyCyc: CPD-204",
            "CornCyc: CPD-204",
            "KEGG: C03579",
            "MetaCyc: CPD-204"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O7",
        "id": "cpd02249",
        "inchikey": "WZRRJZYYGOOHRC-AXLMTQBOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Gibberellin A8",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.11;1:23:13.40;1:24:19.33;1:26:15.02",
        "pkb": "1:18:-7.16;1:23:-3.45;1:24:-0.90;1:26:-3.20",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3AStrmyn",
        "abstract_compound": null,
        "aliases": [
            "Name: 3''-Adenylylspectinomycin",
            "BiGG: 3AStrmyn",
            "KEGG: C03580",
            "iSB619: 3AStrmyn"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -428.51,
        "deltagerr": 6.55,
        "formula": "C24H37N7O13P",
        "id": "cpd02250",
        "inchikey": "YWELMMKQVLJFMW-QEYXCPIGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "3''-Adenylylspectinomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.60;1:22:1.79;1:36:12.60",
        "pkb": "1:11:7.03;1:13:9.53;1:19:-5.57;1:36:-3.85;1:40:-7.46;1:41:-1.05;1:44:3.94",
        "smiles": "C[NH2+][C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]([NH2+]C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Phosphomononucleotides",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O7PR",
        "id": "cpd02251",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "3'-Phosphomononucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Resveratrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4',5-Trihydroxystilbene; 3,4',5-trihydroxy-trans-stilbene; 3,4',5-trihydroxystilbene; 3,5,4'-trihydroxystilbene; Resveratrol; trans-Resveratrol; trans-resveratrol",
            "AraCyc: CPD-83",
            "CornCyc: CPD-83",
            "EcoCyc: CPD-83",
            "KEGG: C03582",
            "MetaCyc: CPD-83"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.54,
        "deltagerr": 1.7,
        "formula": "C14H12O3",
        "id": "cpd02252",
        "inchikey": "LUKBXSAWLPMMSZ-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Resveratrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.13;1:16:8.49;1:17:10.14",
        "pkb": "1:7:-6.45;1:16:-6.18;1:17:-6.18",
        "smiles": "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Willardiine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Uracil-1-yl)-L-alanine; 3-(uracil-1-yl)-L-alanine; Willardiine",
            "KEGG: C03584",
            "MetaCyc: CPD-666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.35,
        "deltagerr": 0.96,
        "formula": "C7H9N3O4",
        "id": "cpd02253",
        "inchikey": "FACUYWPMDKTVFU-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Willardiine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.78;1:12:1.78",
        "pkb": "1:8:-5.32;1:14:8.46",
        "smiles": "[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-3-chlorohexa-2,4-dienedioate; 3-Chloro-cis,cis-muconate; 3-chloro-cis,cis-muconate",
            "KEGG: C03585",
            "MetaCyc: CPD-279"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -127.4,
        "deltagerr": 1.15,
        "formula": "C6H3ClO4",
        "id": "cpd02254",
        "inchikey": "ICMVYBXQDUXEEE-BXTBVDPRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "3-Chloro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.24;1:10:4.00",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C(Cl)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5odhf2a",
        "abstract_compound": null,
        "aliases": [
            "Name: (4,5-dihydro-5-oxofuran-2-yl)-acetate; 2,3-dihydro-2-oxofuran-5-acetate; 2-Oxo-2,3-dihydrofuran-5-acetate; 2-oxo-2,3-dihydrofuran-5-acetate; 3-Oxoadipate enol-lactone; 3-oxoadipate enol lactone; 3-oxoadipate-enol-lactone; 4,5-Dihydro-5-oxofuran-2-acetate; 4,5-dihydro-5-oxofuran-2-acetate; 5-Oxo-4,5-dihydrofuran-2-acetate; 5-oxo-4,5-dihydrofuran-2-acetate; beta-ketoadipate-enol-lactone; enol-lactone",
            "BiGG: 5odhf2a",
            "KEGG: C03586",
            "MetaCyc: 3-OXOADIPATE-ENOL-LACTONE",
            "iAF692: 5odhf2a",
            "iAO358: cll_304"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.74,
        "deltagerr": 0.99,
        "formula": "C6H5O4",
        "id": "cpd02255",
        "inchikey": "ZPEHSARSWGDCEX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "3-oxoadipate-enol-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.05;1:9:3.80",
        "pkb": "1:8:-7.22",
        "smiles": "O=C([O-])CC1=CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxysterol ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxysterol ester",
            "KEGG: C03587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H27O2R",
        "id": "cpd02256",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "3beta-Hydroxysterol ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-5.26",
        "smiles": "*C(=O)O[C@H]1CCC2C(CCC3C4CCCC4CCC23)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5alpha-Dihydrocortisone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5alpha-Dihydrocortisone; 4,5alpha-dihydrocortisone",
            "KEGG: C03588",
            "MetaCyc: CPD-286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.05,
        "deltagerr": 7.14,
        "formula": "C21H30O5",
        "id": "cpd02257",
        "inchikey": "YCLWEYIBFOLMEM-FZPGBCFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "4,5alpha-Dihydrocortisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:12.58;1:24:13.91",
        "pkb": "1:15:-3.85;1:19:-7.66;1:21:-8.62;1:24:-3.33;1:26:-7.08",
        "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4h2opntn",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-oxo-4-hydroxyvalerate; (S)-2-oxo-4S-hydroxypentanoate; (S)-4-hydroxy-2-keto-pentanoic acid; (S)-4-hydroxy-2-ketovalerate; (S)-4-hydroxy-2-ketovaleric acid; (S)-4-hydroxy-2-oxo-pentanoic acid; (S)-4-hydroxy-2-oxo-valerate; (S)-4-hydroxy-2-oxo-valeric acid; (S)-4-hydroxy-2-oxopentanoate; (S)-4-hydroxy-2-oxovalerate; (S)-4-hydroxy-2-oxovaleric acid; 2-oxo-4-hydroxyvalerate; 2-oxo-4S-hydroxypentanoate; 4-Hydroxy-2-oxopentanoate; 4-Hydroxy-2-oxovalerate; 4-hydroxy-2-keto-pentanoic acid; 4-hydroxy-2-ketovalerate; 4-hydroxy-2-ketovaleric acid; 4-hydroxy-2-oxo-pentanoic acid; 4-hydroxy-2-oxo-valerate; 4-hydroxy-2-oxo-valeric acid; 4-hydroxy-2-oxopentanoate; 4-hydroxy-2-oxovaleric acid; HKP",
            "AlgaGEM: S_4_45_Hydroxy_45_2_45_oxopentanoate_c",
            "BiGG: 4h2opntn; 4h2oxov",
            "EcoCyc: 4-HYDROXY-2-KETOVALERATE",
            "KEGG: C03589",
            "MetaCyc: 4-HYDROXY-2-KETOVALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.11,
        "deltagerr": 0.24,
        "formula": "C5H7O4",
        "id": "cpd02258",
        "inchikey": "HFKQINMYQUXOCH-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "4-Hydroxy-2-oxovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.11;1:7:15.50",
        "pkb": "1:7:-2.59;1:8:-9.71",
        "smiles": "C[C@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxybenzoylformate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Hydroxyphenyl)-2-oxoacetate; 2-(4-hydroxyphenyl)-2-oxo-acetic acid; 2-(4-hydroxyphenyl)-2-oxoacetate; 4-Hydroxybenzoylformate; 4-Hydroxyphenylglyoxylate; 4-Hydroxyphenylglyoxylic acid; 4-hydroxybenzoylformate; 4-hydroxyphenylglyoxylate; p-hydroxybenzoylformate",
            "KEGG: C03590",
            "MetaCyc: CPD-142"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.65,
        "deltagerr": 0.7,
        "formula": "C8H5O4",
        "id": "cpd02259",
        "inchikey": "KXFJZKUFXHWWAJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4-Hydroxybenzoylformate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.31;1:12:7.88",
        "pkb": "1:4:-9.53;1:12:-6.97",
        "smiles": "O=C([O-])C(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Chloro-3-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-5-chlorocatechol; 5-Chloro-3-methylcatechol; 5-chloro-3-methylcatechol",
            "AraCyc: CPD-10616",
            "KEGG: C03591",
            "MetaCyc: CPD-10616",
            "PoplarCyc: CPD-10616",
            "SoyCyc: CPD-10616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.66,
        "deltagerr": 1.02,
        "formula": "C7H7ClO2",
        "id": "cpd02260",
        "inchikey": "DEMKYMVOIBWYAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "5-Chloro-3-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.37;1:8:8.90",
        "pkb": "1:4:-6.57;1:8:-6.63",
        "smiles": "Cc1cc(Cl)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyl-2'-deoxycytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyl-2'-deoxycytidine; 5-methyl-2'-deoxycytidine",
            "KEGG: C03592",
            "MetaCyc: CPD-20408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.25,
        "deltagerr": 1.02,
        "formula": "C10H15N3O4",
        "id": "cpd02261",
        "inchikey": "LUCHPKXVUGJYGU-XLPZGREQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "5-Methyl-2'-deoxycytidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.89;1:16:14.79;1:17:19.21",
        "pkb": "1:3:-4.79;1:9:4.46;1:13:-3.24;1:16:-2.98",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-cholesten-3beta,7alpha-diol; 7alpha-Hydroxycholesterol; 7alpha-hydroxycholesterol; Cholest-5-ene-3beta,7alpha-diol; cholest-5-ene-3beta,7alpha-diol",
            "BiGG: xol7a",
            "KEGG: C03594",
            "MetaCyc: CPD-266",
            "iRS1563: M_C03594_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.27,
        "deltagerr": 6.86,
        "formula": "C27H46O2",
        "id": "cpd02262",
        "inchikey": "OYXZMSRRJOYLLO-RVOWOUOISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "7alpha-Hydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.20;1:25:18.20",
        "pkb": "1:14:-0.83;1:25:-1.53",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,11,14-Icosatrienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z)-Icosatrienoyl-CoA; (8Z,11Z,14Z)-eicosa-8,11,14-trienoyl-CoA; (8Z,11Z,14Z)-icosa-8,11,14-trienoyl-CoA; (8Z,11Z,14Z)-icosatrienoyl-CoA; 8,11,14-Eicosatrienoyl-CoA; 8,11,14-Icosatrienoyl-CoA",
            "AraGEM: S_8_44_11_44_14_45_Eicosatrienoyl_45_CoA_c",
            "BiGG: dlnlcgcoa",
            "KEGG: C03595",
            "MetaCyc: CPD-14407",
            "iRS1563: M_C03595_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -64.35,
        "deltagerr": 3.01,
        "formula": "C41H64N7O17P3S",
        "id": "cpd02263",
        "inchikey": "FJWJALRUNNZIBB-DDQUOPDJSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1052.0,
        "name": "8,11,14-Icosatrienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDPparatose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-1-[5-[[[(3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl) oxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxymethyl]-3,4- dihydroxy-tetrahydrofuran-2-yl]-1H-pyrimidin-2-one; CDP-3,6-dideoxy-D-glucose; CDP-3,6-dideoxy-D-ribo-hexose; CDP-alpha-D-paratose; CDP-paratose; CDPparatose",
            "KEGG: C03598",
            "MetaCyc: CDP-36-DIDEOXY-D-MANNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -398.34,
        "deltagerr": 1.27,
        "formula": "C15H23N3O14P2",
        "id": "cpd02264",
        "inchikey": "JHEDABDMLBOYRG-VZRUIPTFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "CDPparatose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.48;1:14:13.91;1:20:3.11;1:24:1.70;1:30:13.26;1:34:14.47",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.33;1:14:-3.66;1:30:-3.54;1:34:-3.19",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDPtyvelose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-3,6-dideoxy-D-arabino-hexose; CDP-3,6-dideoxy-D-mannose; CDP-alpha-tyvelose; CDP-tyvelose; CDPtyvelose",
            "KEGG: C03599",
            "MetaCyc: CPD-9698"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -398.34,
        "deltagerr": 1.27,
        "formula": "C15H23N3O14P2",
        "id": "cpd02265",
        "inchikey": "JHEDABDMLBOYRG-LLWSESFUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "CDPtyvelose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.48;1:14:13.91;1:20:3.11;1:24:1.70;1:30:13.26;1:34:14.47",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.33;1:14:-3.66;1:30:-3.54;1:34:-3.19",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxymethyloxysuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Carboxymethoxy) succinic acid; Carboxymethyloxysuccinate; carboxymethyloxysuccinate",
            "KEGG: C03600",
            "MetaCyc: CPD-668"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -218.62,
        "deltagerr": 0.55,
        "formula": "C6H5O7",
        "id": "cpd02266",
        "inchikey": "CIOXZGOUEYHNBF-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Carboxymethyloxysuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.11;1:6:2.84;1:12:3.55",
        "pkb": "1:8:-4.29",
        "smiles": "O=C([O-])COC(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cmac",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloramphenicol 3-acetate; acetic acid [2-(2,2-dichloroacetyl)amino-3-hydroxy-3-(4- nitrophenyl)-propyl] ester; chloramphenicol 3-acetate",
            "CornCyc: CHLORAMPHENICOL-3-ACETATE",
            "KEGG: C03601",
            "MaizeCyc: CHLORAMPHENICOL-3-ACETATE",
            "MetaCyc: CHLORAMPHENICOL-3-ACETATE",
            "iSO783: cmac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14Cl2N2O6",
        "id": "cpd02267",
        "inchikey": "VVOIFRARHIZCJD-GHMZBOCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Chloramphenicol 3-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:13.56;1:14:8.77",
        "pkb": "1:13:-3.42;1:23:-7.00",
        "smiles": "CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Erythrulose 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-1,3-dihydroxy-4-(phosphonatooxy)butan-2-one; D-Erythrulose 4-phosphate; D-erythrulose 4-phosphate",
            "KEGG: C03604",
            "MetaCyc: CPD-19133"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -278.47,
        "deltagerr": 0.24,
        "formula": "C4H7O7P",
        "id": "cpd02268",
        "inchikey": "WUVPHPUDYOVMOE-SCSAIBSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "D-Erythrulose 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.91;1:8:12.56;1:10:1.38;1:12:6.41",
        "pkb": "1:6:-3.33;1:7:-8.53;1:8:-3.88",
        "smiles": "O=C(CO)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Hamamelose 2(1)-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Hamamelose 2(1)-phosphate",
            "KEGG: C03606"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.2,
        "deltagerr": 0.45,
        "formula": "C6H11O9P",
        "id": "cpd02269",
        "inchikey": "CCVWXXPZLVDVMU-DUVQVXGLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Hamamelose 2(1)-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.27;1:7:14.71;1:9:10.91;1:12:13.35;1:14:1.48;1:16:6.50",
        "pkb": "1:4:-4.41;1:7:-3.77;1:8:-4.36;1:9:-4.50;1:12:-3.53",
        "smiles": "O=P([O-])([O-])OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynucleoside phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxynucleoside phosphate",
            "KEGG: C03607"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR",
        "id": "cpd02270",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Deoxynucleoside phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.24;1:4:6.27;1:11:14.07",
        "pkb": "1:9:-4.13;1:11:-3.20",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galogs",
        "abstract_compound": null,
        "aliases": [
            "Name: Galactose oligosaccharide",
            "BiGG: galogs",
            "KEGG: C03611",
            "iYO844: galogs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd02271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Galactose oligosaccharide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.48;1:8:15.10;1:10:14.49;1:12:12.60",
        "pkb": "1:3:-4.15;1:6:-3.64;1:8:-2.98;1:10:-3.63;1:12:-3.65",
        "smiles": "*[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inosine 5'-tetraphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Inosine 5'-tetraphosphate",
            "KEGG: C03614"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -937.58,
        "deltagerr": 2.77,
        "formula": "C10H12N4O17P4",
        "id": "cpd02272",
        "inchikey": "CNCKBPIZHHRXIO-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Inosine 5'-tetraphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:15:8.95;1:18:13.98;1:22:3.34;1:26:0.59;1:30:1.70;1:33:7.41;1:34:2.72",
        "pkb": "1:14:-3.85;1:18:-3.67",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threo-3-Methylaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S, 3S)-3-methylaspartate; L-threo-3-Methylaspartate; L-threo-3-methyl-aspartate; L-threo-3-methylaspartate; beta-methylaspartate",
            "ChlamyCyc: L-THREO-3-METHYL-ASPARTATE",
            "KEGG: C03618",
            "MetaCyc: L-THREO-3-METHYL-ASPARTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.91,
        "deltagerr": 0.63,
        "formula": "C5H8NO4",
        "id": "cpd02273",
        "inchikey": "LXRUAYBIUSUULX-HRFVKAFMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "L-threo-3-Methylaspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:5.22;1:9:1.87",
        "pkb": "1:6:9.68",
        "smiles": "C[C@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl beta-D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl beta-D-galactopyranoside; Methyl beta-D-galactoside; b-methyl-D-galactoside; beta-methyl-D-galactoside; methyl beta-D-galactopyranoside; methyl-beta-D-galactoside",
            "AraCyc: METHYL-BETA-D-GALACTOSIDE",
            "BrachyCyc: METHYL-BETA-D-GALACTOSIDE",
            "EcoCyc: METHYL-BETA-D-GALACTOSIDE",
            "KEGG: C03619",
            "MetaCyc: METHYL-BETA-D-GALACTOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.07,
        "deltagerr": 0.41,
        "formula": "C7H14O6",
        "id": "cpd02274",
        "inchikey": "HOVAGTYPODGVJG-VOQCIKJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Methyl beta-D-galactoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.20;1:8:15.03;1:11:14.42;1:12:12.21",
        "pkb": "1:2:-4.92;1:7:-3.65;1:8:-2.98;1:10:-4.05;1:11:-3.68;1:12:-3.95",
        "smiles": "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetoxy-4-aminobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetoxy-4-aminobiphenyl; N-acetoxy-4-aminobiphenyl; acetic acid (4-phenylphenyl)amino ester",
            "KEGG: C03621",
            "MetaCyc: N-ACETOXY-4-AMINOBIPHENYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.49,
        "deltagerr": 1.37,
        "formula": "C14H13NO2",
        "id": "cpd02275",
        "inchikey": "NRUZSSFWZUVQMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "N-Acetoxy-4-aminobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.54",
        "pkb": "1:13:3.83;1:17:-3.97",
        "smiles": "CC(=O)ONc1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-4-aminobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydronitroxide radical; N-Hydroxy-4-aminobiphenyl; N-hydroxy-4-aminobiphenyl",
            "KEGG: C03622; C20319",
            "MetaCyc: N-HYDROXY-4-AMINOBIPHENYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.22,
        "deltagerr": 1.67,
        "formula": "C12H11NO",
        "id": "cpd02276",
        "inchikey": "MYVLYOJYVMLSFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "N-Hydroxy-4-aminobiphenyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.83;1:14:15.09",
        "pkb": "1:13:5.05;1:14:-2.76",
        "smiles": "ONc1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-2-oxoglutaramate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-2-oxoglutaramate; N-methyl-2-oxoglutaramate",
            "KEGG: C03623",
            "MetaCyc: CPD-579"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -67.01,
        "deltagerr": 0.49,
        "formula": "C6H8NO4",
        "id": "cpd02277",
        "inchikey": "MOIJYNHJLPUMNX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "N-Methyl-2-oxoglutaramate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.12;1:7:15.47",
        "pkb": "1:10:-9.86;1:11:-1.93",
        "smiles": "CNC(=O)CCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NG,NG-Dimethyl-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: ADMA; N,N-Dimethylarginine; N6,N6-dimethyl-L-arginine; NG,NG-Dimethyl-L-arginine; NG,NG-dimethyl-L-arginine; Nomega,Nomega'-Dimethyl-L-arginine; Nomega,Nomega-Dimethyl-L-arginine",
            "ChlamyCyc: CPD-596",
            "KEGG: C03626",
            "MetaCyc: CPD-596"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 130.27,
        "deltagerr": 1.62,
        "formula": "C8H19N4O2",
        "id": "cpd02279",
        "inchikey": "YDGMGEXADBMOMJ-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "NG,NG-Dimethyl-L-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.54",
        "pkb": "1:3:-0.43;1:11:9.12;1:12:12.81",
        "smiles": "CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phosphorylhydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phosphonohydroxylamine; O-Phosphorylhydroxylamine",
            "KEGG: C03629"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -251.96,
        "deltagerr": 0.37,
        "formula": "H2NO4P",
        "id": "cpd02280",
        "inchikey": "JZTPOMIFAFKKSK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "O-Phosphorylhydroxylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:0.58;1:4:6.79",
        "pkb": "1:6:4.15",
        "smiles": "NOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleoylglycerone phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-oleoyl-2-lyso-dihydroxyacetone phosphate; 1-oleoyl-2-lyso-glycerone phosphate; Oleoylglycerone phosphate",
            "KEGG: C03630",
            "MetaCyc: CPD-15924"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 61.35,
        "deltagerr": 1.61,
        "formula": "C21H37O7P",
        "id": "cpd02281",
        "inchikey": "YZKFNNQAEBNCEN-KTKRTIGZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "Oleoylglycerone phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.72;1:15:1.19;1:16:6.22",
        "pkb": "1:5:-7.03;1:9:-8.52",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleoylphosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oleoylphosphatidylcholine",
            "KEGG: C03631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H51NO8PR",
        "id": "cpd02282",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 549.0,
        "name": "Oleoylphosphatidylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:1.86",
        "pkb": "1:10:-5.26;1:16:-7.05",
        "smiles": "*C(=O)OC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phorbol-12,13-dibutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phorbol 12,13-dibutanoate; Phorbol-12,13-dibutyrate; phorbol 12,13-dibutanoate",
            "KEGG: C03634",
            "MetaCyc: PHORBOL-1213-DIBUTANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -249.67,
        "deltagerr": 9.67,
        "formula": "C28H40O8",
        "id": "cpd02283",
        "inchikey": "BQJRUJTZSGYBEZ-YVQNUNKESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Phorbol-12,13-dibutyrate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:13.93;1:31:12.57;1:33:15.19",
        "pkb": "1:17:-7.38;1:19:-3.31;1:22:-6.81;1:31:-3.85;1:33:-2.73;1:35:-5.97",
        "smiles": "CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sphingosyl-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sphingosyl-phosphocholine; sphingosyl-phosphocholine; sphingosylphosphorylcholine",
            "KEGG: C03640",
            "MetaCyc: CPD-481"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -174.89,
        "deltagerr": 2.49,
        "formula": "C23H50N2O5P",
        "id": "cpd02284",
        "inchikey": "JLVSPVFPBBFMBE-HXSWCURESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Sphingosyl-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.17;1:10:1.83",
        "pkb": "1:5:9.68;1:8:-3.16",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sterol 3-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Sterol 3-beta-D-glucoside",
            "KEGG: C03641",
            "iRS1563: M_C03641_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.74,
        "deltagerr": 5.56,
        "formula": "C23H38O6",
        "id": "cpd02285",
        "inchikey": "XJOFOZUEVJESOR-BOKRIMDLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Sterol 3-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.21;1:27:14.42;1:28:13.20;1:29:15.03",
        "pkb": "1:18:-4.07;1:20:-4.94;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "OC[C@H]1O[C@@H](O[C@H]2CCC3C(CCC4C5CCCC5CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taurolithocholate sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Sulfatolithocholyltaurine; 3alpha-sulfatolithocholyltaurine; Taurolithocholate sulfate; Taurolithocholic acid 3-sulfate; taurolithocholate sulfate; taurolithocholic acid 3-sulfate",
            "KEGG: C03642",
            "MetaCyc: TAUROLITHOCHOLATE-SULFATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -270.42,
        "deltagerr": 7.3,
        "formula": "C26H43NO8S2",
        "id": "cpd02286",
        "inchikey": "HSNPMXROZIQAQD-GBURMNQMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 561.0,
        "name": "Taurolithocholate sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:15.60;1:33:-0.62;1:35:-1.61",
        "pkb": "1:26:-1.11",
        "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis-gamma-glutamylcystine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis-gamma-L-glutamyl-L-cystine; Bis-gamma-glutamylcystine; L-cysteine, L-gamma-glutamyl-, (2-2')-disulfide; L-cysteine, gamma-L-glutamyl-, (2-2')-disulfide; Oxidized gamma-L-glutamyl-L-cysteine; Oxidized gamma-glutamylcysteine; bis-gamma-glutamylcystine; gamma-Glu-cys disulfide; oxidized gamma-glutamylcysteine",
            "KEGG: C03646",
            "MetaCyc: BIS-GAMMA-GLUTAMYLCYSTINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -373.57,
        "deltagerr": 2.03,
        "formula": "C16H24N4O10S2",
        "id": "cpd02287",
        "inchikey": "GOZJYXJJQVGDOJ-XKNYDFJKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Bis-gamma-glutamylcystine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.03;1:7:3.17;1:18:13.56;1:20:1.40;1:23:3.81;1:31:1.99",
        "pkb": "1:17:9.61;1:30:9.01",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis,trans-Hexadienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis,trans-Hexadienedioate",
            "KEGG: C03647"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -83.04,
        "deltagerr": 0.6,
        "formula": "C6H4O4",
        "id": "cpd02288",
        "inchikey": "TXXHDPDFNKHHGW-HSFFGMMNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "cis,trans-Hexadienedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.64;1:9:4.42",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3,4-Leucopelargonidin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S)-leucopelargonidin; cis 3,4-leucopelargonidin; cis-3,4-Leucopelargonidin; cis-3,4-leucopelargonidin; leucopelargonidin",
            "AraCyc: LEUCOPELARGONIDIN-CMPD",
            "BrachyCyc: LEUCOPELARGONIDIN-CMPD",
            "ChlamyCyc: LEUCOPELARGONIDIN-CMPD",
            "KEGG: C03648",
            "MetaCyc: LEUCOPELARGONIDIN-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.37,
        "deltagerr": 2.67,
        "formula": "C15H14O6",
        "id": "cpd02289",
        "inchikey": "FSVMLWOLZHGCQX-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "cis-3,4-Leucopelargonidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.39;1:10:10.86;1:13:12.91;1:15:9.68;1:21:9.08",
        "pkb": "1:5:-4.93;1:8:-3.70;1:10:-4.73;1:13:-3.70;1:15:-5.43;1:21:-5.96",
        "smiles": "Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glutamyl-acceptor",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-L-Glutamyl-acceptor",
            "KEGG: C03649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9N2O3R",
        "id": "cpd02290",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "gamma-L-Glutamyl-acceptor",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.31;1:9:1.51",
        "pkb": "1:8:-3.53;1:11:9.31",
        "smiles": "*NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-4-Hydroxy-D-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-4-Hydroxy-D-proline",
            "KEGG: C03651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.38,
        "deltagerr": 0.86,
        "formula": "C5H9NO3",
        "id": "cpd02291",
        "inchikey": "PMMYEEVYMWASQN-IUYQGCFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "trans-4-Hydroxy-D-proline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.64;1:8:14.86",
        "pkb": "1:5:10.62;1:8:-2.88",
        "smiles": "O=C([O-])[C@H]1C[C@H](O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-2,3-Dimethylmalate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O5",
        "id": "cpd02292",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "(2R,3S)-2,3-Dimethylmalate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(3S,4R)-Ketose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4R)-Ketose 1-phosphate",
            "KEGG: C03654"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.84,
        "deltagerr": 0.29,
        "formula": "C6H11O9P",
        "id": "cpd02293",
        "inchikey": "ZKLLSNQJRLJIGT-VRLPGEHNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "(3S,4R)-Ketose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.17;1:6:14.64;1:7:16.62;1:10:13.36;1:12:15.72;1:14:1.18;1:16:6.21",
        "pkb": "1:4:-3.99;1:6:-3.68;1:10:-3.52;1:12:-2.97",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-5-Amino-3-oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3)-3-keto-5-aminohexanoate; (S)-5-Amino-3-oxohexanoate; (S)-5-Amino-3-oxohexanoic acid; (S)-5-amino-3-oxohexanoate; 3-keto-5-aminohexanoate",
            "KEGG: C03656",
            "MetaCyc: CPD-159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.26,
        "deltagerr": 0.51,
        "formula": "C6H11NO3",
        "id": "cpd02294",
        "inchikey": "FAASBXNEOGMQHS-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "(S)-5-Amino-3-oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.87;1:9:4.08",
        "pkb": "1:5:-8.05;1:7:9.89",
        "smiles": "C[C@H]([NH3+])CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhna",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydroxy-2-naphthoate; 1,4-Dihydroxy-2-naphthoic acid; 1,4-dihydroxy-2-naphthoate; 1-4-Dihydroxy-2-naphthoate; 2-carboxy-1,4-naphthoquinol; DHNA",
            "AraCyc: DIHYDROXYNAPHTHOATE",
            "BiGG: dhna",
            "BrachyCyc: DIHYDROXYNAPHTHOATE",
            "KEGG: C03657",
            "MetaCyc: DIHYDROXYNAPHTHOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.97,
        "deltagerr": 1.85,
        "formula": "C11H7O4",
        "id": "cpd02295",
        "inchikey": "VOJUXHHACRXLTD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "1-4-Dihydroxy-2-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.64;1:11:9.64;1:14:2.44",
        "pkb": "1:8:-6.33;1:11:-6.05",
        "smiles": "O=C([O-])c1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Methyl-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Methyl-myo-inositol; 1-O-methyl-myo-inositol; 1D-1-O-Methyl-myo-inositol; 1D-1-O-methyl-myo-inositol; D-bornesitol",
            "KEGG: C03659",
            "MetaCyc: 1-METHYL-MYO-INOSITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.19,
        "deltagerr": 1.81,
        "formula": "C7H14O6",
        "id": "cpd02296",
        "inchikey": "DSCFFEYYQKSRSV-AGZHHQKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "1-O-Methyl-myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:13:15.37",
        "pkb": "1:4:-4.16;1:6:-3.65;1:8:-3.65;1:11:-3.65;1:12:-3.65;1:13:-3.65",
        "smiles": "CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-Methyl-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-3-O-Methyl-myo-inositol; 1D-3-O-methyl-myo-inositol; 3-O-Methyl-myo-inositol; 3-O-methyl-myo-inositol; L-bornesitol",
            "KEGG: C03660",
            "MetaCyc: CPD-1701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.19,
        "deltagerr": 1.81,
        "formula": "C7H14O6",
        "id": "cpd02297",
        "inchikey": "DSCFFEYYQKSRSV-ABXOWTNVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "3-O-Methyl-myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:13:15.37",
        "pkb": "1:4:-4.16;1:6:-3.65;1:8:-3.65;1:11:-3.65;1:12:-3.65;1:13:-3.65",
        "smiles": "CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1F-beta-D-Fructosylsucrose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-kestose; 1-kestotriose; 1F-(beta-D-fructofuranosyl)sucrose; 1F-beta-D-Fructosylsucrose; O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside; beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside",
            "AraCyc: 1-KESTOTRIOSE",
            "BrachyCyc: 1-KESTOTRIOSE",
            "CornCyc: 1-KESTOTRIOSE",
            "KEGG: C03661",
            "MetaCyc: 1-KESTOTRIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -220.83,
        "deltagerr": 1.14,
        "formula": "C18H32O16",
        "id": "cpd02298",
        "inchikey": "VAWYEUIPHLMNNF-OESPXIITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "1F-beta-D-Fructosylsucrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.11;1:8:13.46;1:10:14.87;1:21:11.65;1:25:13.83;1:28:12.52;1:32:14.23;1:34:13.04",
        "pkb": "1:7:-4.04;1:8:-3.45;1:10:-3.69;1:21:-4.04;1:25:-3.69;1:28:-3.95;1:32:-3.68;1:34:-3.65",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxypseudobaptigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxypseudobaptigenin",
            "KEGG: C03662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.3,
        "deltagerr": 2.82,
        "formula": "C15H9O7",
        "id": "cpd02299",
        "inchikey": "LDAGXWNIKJJGNC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "2'-Hydroxypseudobaptigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.84;1:13:13.06;1:14:14.61;1:18:8.25;1:22:6.50",
        "pkb": "1:5:-5.38;1:8:-6.50;1:13:-6.35;1:14:-5.95;1:17:-7.94;1:18:-6.74;1:22:-7.98",
        "smiles": "O=c1cc(-c2cc(O)c(O)c(O)c2O)oc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4'-Dihydroxyacetophenone; 2,4-Dihydroxyacetophenone; Resacetophenone",
            "KEGG: C03663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.96,
        "deltagerr": 1.11,
        "formula": "C8H8O3",
        "id": "cpd02300",
        "inchikey": "SULYEHHGGXARJS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Resacetophenone",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.85;1:10:17.06;1:11:7.88",
        "pkb": "1:7:-7.54;1:9:-4.91;1:11:-6.63",
        "smiles": "CC(=O)c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-D; 2,4-Dichlorophenoxyacetate; 2,4-Dichlorophenoxyacetic acid; 2,4-dichlorophenoxyacetate; 2,4-dichlorophenoxyacetic acid",
            "CornCyc: CPD-9009",
            "KEGG: C03664",
            "MetaCyc: CPD-9009",
            "PlantCyc: CPD-9009"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.08,
        "deltagerr": 0.9,
        "formula": "C8H5Cl2O3",
        "id": "cpd02301",
        "inchikey": "OVSKIKFHRZPJSS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "2,4-D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.81",
        "pkb": "1:4:-4.94",
        "smiles": "O=C([O-])COc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminoisobutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-methylpropanoate; 2-Aminoisobutyric acid; 2-amino-2-methylpropanoic acid; 2-aminoisobutyrate; 2-aminoisobutyric acid; 2-methylalanine",
            "KEGG: C03665",
            "MetaCyc: CPD-17880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.82,
        "deltagerr": 1.04,
        "formula": "C4H9NO2",
        "id": "cpd02302",
        "inchikey": "FUOOLUPWFVMBKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "2-Aminoisobutyric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:2.58",
        "pkb": "1:6:9.72",
        "smiles": "CC(C)([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Carboxy-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Carboxy-cis,cis-muconate; 2-carboxy-cis,cis-muconate",
            "KEGG: C03666",
            "MetaCyc: CPD-240"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -172.38,
        "deltagerr": 0.71,
        "formula": "C7H3O6",
        "id": "cpd02303",
        "inchikey": "SLUDRBHRUDRZJZ-IWQZZHSRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2-Carboxy-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.80;1:8:3.60;1:12:4.28",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C=C(C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pyrone-4,6-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyrone-4,6-dicarboxylate; 2-oxo-2H-pyran-4,6-dicarboxylate; 2-pyrone-4,6-dicarboxylate; 2-pyrone-4,6-dicarboxylic acid; alpha-pyrone-4,6-dicarboxylate; alpha-pyrone-4,6-dicarboxylic acid",
            "KEGG: C03671",
            "MetaCyc: CPD-184"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -206.35,
        "deltagerr": 1.49,
        "formula": "C7H2O6",
        "id": "cpd02304",
        "inchikey": "VRMXCPVFSJVVCA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "2-Pyrone-4,6-dicarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.26;1:12:3.04",
        "pkb": "1:11:-7.01",
        "smiles": "O=C([O-])c1cc(C(=O)[O-])oc(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34hpl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-(4-hydroxyphenyl)propanoate; 3-(4-Hydroxyphenyl)lactate; 3-(4-hydroxyphenyl)lactate); 4-Hydroxyphenyllactate; 4-hydroxyphenyllactate; 4-hydroxyphenyllactic acid; HPL; p-Hydroxyphenyllactate; p-hydroxyphenyllactate",
            "AraCyc: 4-HYDROXYPHENYLLACTATE",
            "BiGG: 34hpl",
            "BrachyCyc: 4-HYDROXYPHENYLLACTATE",
            "KEGG: C03672",
            "MetaCyc: 4-HYDROXYPHENYLLACTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.45,
        "deltagerr": 0.65,
        "formula": "C9H9O4",
        "id": "cpd02305",
        "inchikey": "JVGVDSSUAVXRDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "HPL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.50;1:11:3.58;1:13:14.25",
        "pkb": "1:7:-5.96;1:13:-3.83",
        "smiles": "O=C([O-])C(O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(ADP)-2-phosphoglycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(ADP)-2-phosphoglycerate; 3-ADP-2-phosphoglycerate",
            "KEGG: C03673",
            "MetaCyc: 3-ADP-2-PHOSPHOGLYCERATE"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -623.27,
        "deltagerr": 0.85,
        "formula": "C13H15N5O16P3",
        "id": "cpd02306",
        "inchikey": "FNEVPPRBJBZTAF-MDSCUQPFSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 591.0,
        "name": "3-(ADP)-2-phosphoglycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:3.05;1:26:0.59;1:33:3.71;1:35:0.88;1:36:5.79",
        "pkb": "1:6:-7.46;1:9:-1.06;1:15:4.89",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCC(OP(=O)([O-])[O-])C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-cis,cis-muconate; 3-hydroxy-cis,cis-muconate",
            "KEGG: C03676",
            "MetaCyc: 3-HYDROXY-CISCIS-MUCONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.23,
        "deltagerr": 0.5,
        "formula": "C6H4O5",
        "id": "cpd02307",
        "inchikey": "DLKZGMNZEDNHKO-BXTBVDPRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "3-Hydroxy-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.16;1:8:3.39;1:10:4.16",
        "pkb": "1:4:-6.53",
        "smiles": "O=C([O-])/C=C\\C(O)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,21-Dehydrogeissoschizine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,21-Dehydrogeissoschizine; 4,21-dehydrogeissoschizine",
            "KEGG: C03677",
            "MetaCyc: 421-DEHYDROGEISSOSCHIZINE",
            "PlantCyc: 421-DEHYDROGEISSOSCHIZINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 42.56,
        "deltagerr": 3.75,
        "formula": "C21H23N2O3",
        "id": "cpd02308",
        "inchikey": "CUHFIPBCFIPFJM-JXSBNBLESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "4,21-Dehydrogeissoschizine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:15.01;1:20:8.49",
        "pkb": "1:20:-5.65;1:22:-6.96",
        "smiles": "C/C=C1/C=[N+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GABOB",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-3-hydroxybutanoate; 4-Amino-3-hydroxybutanoic acid; 4-amino-3-hydroxobutanoate; 4-amino-3-hydroxybutanoate; 4-amino-3-hydroxybutanoic acid; GABOB; gamma-Amino-beta-hydroxybutyric acid",
            "KEGG: C03678",
            "MetaCyc: AMINOBUT-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.8,
        "deltagerr": 0.36,
        "formula": "C4H9NO3",
        "id": "cpd02309",
        "inchikey": "YQGDEPYYFWUPGO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "GABOB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.93;1:7:4.10",
        "pkb": "1:4:-2.95;1:6:9.60",
        "smiles": "[NH3+]CC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorobenzyl cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorobenzyl cyanide; 4-Chlorophenylacetonitrile; 4-chlorophenylacetonitrile",
            "KEGG: C03679",
            "MetaCyc: 4-CHLOROPHENYLACETONITRILE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.36,
        "deltagerr": 5.01,
        "formula": "C8H6ClN",
        "id": "cpd02310",
        "inchikey": "IVYMIRMKXZAHRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "4-Chlorobenzyl cyanide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.62",
        "pkb": "",
        "smiles": "N#CCc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4izp",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoate; 3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoate; 4,5-Dihydro-4-oxo-5-imidazolepropanoate; 4,5-dihydro-4-oxo-5-imidazolepropanoate; 4-Imidazolone-5-propanoate; 4-Imidazolone-5-propionic acid; 4-imidazolone-5-propanoate; 4-imidazolone-5-propionate; 4-imidazolone-5-propionic acid; 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide; imidazolone propionate; imidazolone propionic acid; imidazolonepropanoate",
            "BiGG: 4izp",
            "JP_Creinhardtii_MSB: M_4izp_c",
            "KEGG: C03680",
            "MetaCyc: 4-IMIDAZOLONE-5-PROPIONATE",
            "iAG612: cbs_127"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.31,
        "deltagerr": 0.93,
        "formula": "C6H7N2O3",
        "id": "cpd02311",
        "inchikey": "HEXMLHKQVUFYME-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "4-Imidazolone-5-propanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.67;1:6:4.04;1:7:19.71",
        "pkb": "1:9:1.91",
        "smiles": "O=C([O-])CCC1NC=NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Pregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,20-allopregnanedione; 3,20-dioxo-5-alpha-pregnane; 5-alpha-dihydroprogesterone; 5-alpha-pregnane-3,20-dione; 5alpha-Dihydroprogesterone; 5alpha-Pregnane-3,20-dione",
            "KEGG: C03681",
            "MetaCyc: CPD-293",
            "PlantCyc: CPD-293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.37,
        "deltagerr": 7.19,
        "formula": "C21H32O2",
        "id": "cpd02312",
        "inchikey": "XMRPGKVKISIQBV-BJMCWZGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "5alpha-Pregnane-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.40",
        "pkb": "1:21:-7.05;1:23:-7.66",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Acetamido-3-oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-6-acetamidohexanoate; 6-Acetamido-3-oxohexanoate; 6-acetamido-3-oxohexanoate",
            "KEGG: C03682",
            "MetaCyc: 3-OXO-6-ACETAMIDOHEXANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.7,
        "deltagerr": 0.53,
        "formula": "C8H12NO4",
        "id": "cpd02313",
        "inchikey": "GICCYAKQXAHHKY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "6-Acetamido-3-oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.25;1:8:15.84;1:9:4.20",
        "pkb": "1:5:-7.54;1:12:-1.42",
        "smiles": "CC(=O)NCCCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Demethylsterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Demethylsterigmatocystin; 6-demethylsterigmatocystin",
            "KEGG: C03683",
            "MetaCyc: 6-DEMETHYLSTERIGMATOCYSTIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.64,
        "deltagerr": 4.94,
        "formula": "C17H10O6",
        "id": "cpd02314",
        "inchikey": "RQQOEIJLJPCYJR-BWKAKNAASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "6-Demethylsterigmatocystin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.65;1:17:7.99",
        "pkb": "1:10:-3.73;1:15:-8.16;1:16:-5.67;1:17:-5.44;1:20:-5.45;1:23:-4.70",
        "smiles": "O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@H]1OC=C[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6pthp",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-6-pyruvoyl tetrahydropterin; (6R)-6-pyruvoyl-5,6,7,8-tetrahydropterin; 6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin; 6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin; 6-Pyruvoyl-5,6,7,8-tetrahydropterin; 6-Pyruvoyltetrahydropterin; 6-pyruvoyl tetrahydropterin; 6-pyruvoyl-5,6,7,8-tetrahydropterin; PPH4; pyruvoyl-H4-pterin",
            "BiGG: 6pthp",
            "BrachyCyc: 6-PYRUVOYL-5678-TETRAHYDROPTERIN",
            "EcoCyc: 6-PYRUVOYL-5678-TETRAHYDROPTERIN",
            "KEGG: C03684",
            "MetaCyc: 6-PYRUVOYL-5678-TETRAHYDROPTERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.07,
        "deltagerr": 2.61,
        "formula": "C9H11N5O3",
        "id": "cpd02315",
        "inchikey": "WBJZXBUVECZHCE-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "6-Pyruvoyltetrahydropterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.41;1:10:7.82;1:12:17.57;1:16:16.11",
        "pkb": "1:4:0.83;1:12:-3.27",
        "smiles": "CC(=O)C(=O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methyl-3-oxooctanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methyl-3-oxooctanoyl-CoA; 7-methyl-3-oxooctanoyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(7-methyl-3-oxo-octanoyl) sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]-phosphinoyl]oxy- phosphinoyl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid",
            "KEGG: C03685",
            "MetaCyc: 7-METHYL-3-OXOOCTANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -342.77,
        "deltagerr": 2.12,
        "formula": "C30H46N7O18P3S",
        "id": "cpd02316",
        "inchikey": "VAMSVBPIVXQTFY-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "7-Methyl-3-oxooctanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.12;1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methylsterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-Methylsterigmatocystin; 8-O-methylsterigmatocystin; O-Methylsterigmatocystin",
            "KEGG: C03686",
            "MetaCyc: CPD-7157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.34,
        "deltagerr": 5.01,
        "formula": "C19H14O6",
        "id": "cpd02317",
        "inchikey": "JKUJKKGMOZDDJV-ZRNGKTOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "O-Methylsterigmatocystin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-3.67;1:15:-8.29;1:16:-4.40;1:17:-4.81;1:20:-5.18;1:23:-5.66",
        "smiles": "COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OC=C[C@@H]41",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioctyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(2-ethylhexyl)phthalate; DEHP; Di(2-ethylhexyl)phthalate; Dioctyl phthalate; bis(2-ethylhexyl) 1, 2-benzenedicarboxylate; bis(2-ethylhexyl)phthalate; bis(ethylhexyl) phthalate; di(2-ethylhexyl)phthalate; di-sec-octyl phthalate; dioctyl o-benzenedicarboxylate; dioctyl phthalate; o-benzenedicarboxylic acid, dioctyl ester",
            "KEGG: C03690",
            "MetaCyc: BIS2-ETHYLHEXYLPHTHALATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 277.0,
        "deltagerr": 1.62,
        "formula": "C24H38O4",
        "id": "cpd02318",
        "inchikey": "BJQHLKABXJIVAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Dioctyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.66;1:19:-7.31",
        "smiles": "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-NeuNGc",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-N-glycoloyl-beta-neuraminate; CMP-N-glycoloylneuraminate; CMP-N-glycolyl-beta-neuraminate; CMP-N-glycolylneuraminate; CMP-NeuNGc",
            "KEGG: C03691",
            "MetaCyc: CPD-262"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -646.51,
        "deltagerr": 3.1,
        "formula": "C20H29N4O17P",
        "id": "cpd02319",
        "inchikey": "HOEWKBQADMRCLO-UIUGZIMDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.0,
        "name": "CMP-NeuNGc",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.89;1:14:1.41;1:22:13.09;1:24:12.55;1:36:11.97;1:37:14.55;1:38:13.92",
        "pkb": "1:22:-3.66;1:24:-3.79;1:27:4.14;1:37:-3.52;1:38:-3.63",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Mannose 1,6-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannose 1,6-bisphosphate",
            "KEGG: C03693"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -643.28,
        "deltagerr": 1.49,
        "formula": "C6H10O12P2",
        "id": "cpd02320",
        "inchikey": "RWHOZGRAXYWRNX-RWOPYEJCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "D-Mannose 1,6-bisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:0.89;1:4:5.93;1:10:12.22;1:13:14.74;1:15:13.22;1:18:1.49;1:19:6.54",
        "pkb": "1:8:-4.40;1:10:-3.96;1:13:-3.68;1:15:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dithioerythritol disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dithioerythritol disulfide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H18O4S4",
        "id": "cpd02322",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Dithioerythritol disulfide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Glycosyl-N-acylsphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycosyl-N-acylsphingosine; glycosyl-N-acylsphingosine",
            "KEGG: C03701",
            "MetaCyc: GLYCOSYL-N-ACYLSPHINGOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H54NO8R",
        "id": "cpd02323",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "Glycosyl-N-acylsphingosine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.21;1:12:14.55;1:13:13.16;1:14:15.08;1:16:17.07;1:18:14.01",
        "pkb": "1:3:-4.51;1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.17;1:21:1.85",
        "smiles": "*C(=O)NC(CO[C@@H]1O[C@H](CO)C(O)[C@H](O)[C@H]1O)C(O)/C=C/CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-5-Carboxymethylhydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: L-5-Carboxymethylhydantoin; L-5-carboxymethylhydantoin",
            "KEGG: C03703",
            "MetaCyc: CPD-587"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.61,
        "deltagerr": 1.34,
        "formula": "C5H5N2O4",
        "id": "cpd02324",
        "inchikey": "DQQLZADYSWBCOX-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "L-5-Carboxymethylhydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.39;1:3:19.51;1:5:8.94;1:11:3.74",
        "pkb": "1:6:-8.56",
        "smiles": "O=C([O-])C[C@@H]1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-O-acetylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-O-acetylneuraminate",
            "KEGG: C03708"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H20NO10",
        "id": "cpd02325",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "N-Acetyl-O-acetylneuraminate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Adenylyl-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Adenylyl-L-phenylalanine; N-adenylyl-L-phenylalanine",
            "KEGG: C03709",
            "MetaCyc: CPD-485"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -246.15,
        "deltagerr": 3.18,
        "formula": "C19H21N6O8P",
        "id": "cpd02326",
        "inchikey": "OXCQKAQOLIIWJO-URQYDQELSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "N-Adenylyl-L-phenylalanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:21:18.87;1:22:2.42;1:28:2.71",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.95;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-CBZ-glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Benzyloxycarbonylglycine; N-CBZ-glycine; N-benzyloxycarbonylglycine",
            "KEGG: C03710",
            "MetaCyc: CPD-214"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.36,
        "deltagerr": 1.1,
        "formula": "C10H10NO4",
        "id": "cpd02327",
        "inchikey": "CJUMAFVKTCBCJK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "N-CBZ-glycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.10;1:13:3.70",
        "pkb": "",
        "smiles": "O=C([O-])CNC(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylphenylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylphenylethanolamine; N-methylphenylethanolamine; alpha-[(Methylamino)methyl]-benzyl alcohol",
            "KEGG: C03711",
            "MetaCyc: N-METHYLPHENYLETHANOLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.89,
        "deltagerr": 1.23,
        "formula": "C9H14NO",
        "id": "cpd02328",
        "inchikey": "ZCTYHONEGJTYQV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "N-Methylphenylethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.12",
        "pkb": "1:6:-3.18;1:9:9.43",
        "smiles": "C[NH2+]CC(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ornithuric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ornithuric acid; L-ornithurate; L-ornithuric acid; N2,N5-Dibenzoyl-L-ornithine; N2,N5-dibenzoyl-L-ornithine",
            "KEGG: C03712",
            "MetaCyc: CPD-430"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 107.46,
        "deltagerr": 1.44,
        "formula": "C19H19N2O4",
        "id": "cpd02329",
        "inchikey": "NTRBNFOLBJWRAO-INIZCTEOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "L-Ornithuric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.78;1:15:15.40;1:17:3.55",
        "pkb": "1:14:-0.63;1:25:-1.36",
        "smiles": "O=C(NCCC[C@H](NC(=O)c1ccccc1)C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxaloacetate 4-methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxaloacetate 4-methyl ester; oxaloacetate 4-methyl ester",
            "KEGG: C03716",
            "MetaCyc: CPD-521"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -136.42,
        "deltagerr": 0.52,
        "formula": "C5H5O5",
        "id": "cpd02330",
        "inchikey": "MAIRDOOJJIGWBJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Oxaloacetate 4-methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.69;1:8:2.68",
        "pkb": "1:5:-9.96;1:7:-7.12",
        "smiles": "COC(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized Renilla luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenylacetamide; Oxidized Renilla luciferin; Renilla coelenteramide; Renilla oxyluciferin; coelenteramide h; oxidized Renilla luciferin; oxidized renilla luciferin",
            "KEGG: C03717",
            "MetaCyc: OXIDIZED-LUCIFERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 271.29,
        "deltagerr": 2.36,
        "formula": "C25H21N3O2",
        "id": "cpd02331",
        "inchikey": "GLNOCHFLWSMEDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "Oxidized Renilla luciferin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.36;1:29:9.46",
        "pkb": "1:2:-2.31;1:6:-0.26;1:29:-5.52;1:30:-9.47",
        "smiles": "O=C(Cc1ccccc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylthioacetohydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2-phenyl-1-thioacetohydroximate; (Z)-N-hydroxy-2-phenylacetimidothioate; 2-phenyl-1-sulfanyl-ethanone oxime; N-hydroxy-2-phenylethanethioamide; N-hydroxy-2-phenylethanimidothioic acid; Phenylacetothiohydroximate; Phenylthioacetohydroximate; phenylacetothiohydroxamic acid; phenylacetothiohydroximate; phenylthioacetohydroximate; phenylthioacetohydroximic acid",
            "AraCyc: PHENYLACETOTHIOHYDROXIMATE",
            "BrachyCyc: PHENYLACETOTHIOHYDROXIMATE",
            "KEGG: C03719",
            "MaizeCyc: PHENYLACETOTHIOHYDROXIMATE",
            "MetaCyc: PHENYLACETOTHIOHYDROXIMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 36.22,
        "deltagerr": 4.35,
        "formula": "C8H8NOS",
        "id": "cpd02332",
        "inchikey": "IHTJGIKQNHDTSX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Phenylthioacetohydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:5.94;1:11:13.39",
        "pkb": "1:8:1.76",
        "smiles": "O/N=C(\\[S-])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quln",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Pyridinedicarboxylic acid; 2,3-pyridinedicarboxylate; 2,3-pyridinedicarboxylic acid; Pyridine-2,3-dicarboxylate; Quinolinate; Quinolinic acid; pyridine-2,3-dicarboxylate; pyridine-2,3-dicarboxylic acid; quinolinate; quinolinic acid",
            "AraCyc: QUINOLINATE",
            "BiGG: quln",
            "BrachyCyc: QUINOLINATE",
            "KEGG: C03722",
            "MetaCyc: QUINOLINATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -94.57,
        "deltagerr": 0.79,
        "formula": "C7H3NO4",
        "id": "cpd02333",
        "inchikey": "GJAWHXHKYYXBSV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Quinolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.16;1:11:0.31",
        "pkb": "1:5:6.67",
        "smiles": "O=C([O-])c1cccnc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(5-Hydroxy-2-furoyl)-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(5-Hydroxy-2-furoyl)-CoA; S-(5-hydroxy-2-furoyl)-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-3-[2-[2-[(5-hydroxy-2-furyl)carbonylsulfanyl] ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid",
            "KEGG: C03724",
            "MetaCyc: S-5-HYDROXY-2-FUROYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -495.08,
        "deltagerr": 2.22,
        "formula": "C26H33N7O19P3S",
        "id": "cpd02334",
        "inchikey": "IDJHMFITFRNMIE-CITAKDKDSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 873.0,
        "name": "S-(5-Hydroxy-2-furoyl)-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.81;1:49:0.83;1:56:6.49",
        "pkb": "1:41:-1.06;1:43:4.84;1:45:-7.46;1:56:-7.03",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Acetylphosphopantetheine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Acetylphosphopantetheine; S-acetyl phosphopantetheine; [3-[2-(2-acetylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy- 2,2-dimethyl-propoxy]phosphonic acid",
            "KEGG: C03725",
            "MetaCyc: S-ACETYLPHOSPHOPANTETHEINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -143.58,
        "deltagerr": 1.52,
        "formula": "C13H23N2O8PS",
        "id": "cpd02335",
        "inchikey": "AJFWMDFTVVFMHY-NSHDSACASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "S-Acetylphosphopantetheine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.69;1:6:15.39;1:10:15.91;1:22:1.79;1:23:6.82",
        "pkb": "1:4:-3.81;1:5:-6.07;1:13:-2.01",
        "smiles": "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Carbocisteine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Carbocisteine; S-Carboxymethyl-L-cysteine; S-carboxymethyl-D-cysteine",
            "EcoCyc: S-CARBOXYMETHYL-D-CYSTEINE",
            "KEGG: C03727",
            "MetaCyc: S-CARBOXYMETHYL-D-CYSTEINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.79,
        "deltagerr": 0.93,
        "formula": "C5H8NO4S",
        "id": "cpd02336",
        "inchikey": "GBFLZEXEOZUWRN-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "L-Carbocisteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.05;1:8:1.84",
        "pkb": "1:10:9.14",
        "smiles": "[NH3+][C@H](CSCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptomycin 3''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptomycin 3''-phosphate; streptomycin 3''-phosphate",
            "KEGG: C03731",
            "MetaCyc: CPD-512"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -151.14,
        "deltagerr": 3.67,
        "formula": "C21H41N7O15P",
        "id": "cpd02337",
        "inchikey": "BFUAJTIVTIKBSB-GOUKQLAUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 663.0,
        "name": "Streptomycin 3''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.09;1:39:1.10;1:40:6.13",
        "pkb": "1:9:-4.47;1:19:8.50;1:22:-5.02;1:36:-2.80;1:38:11.60;1:44:10.58",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udpgalfur",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-galacto-1,4-furanose; UDP-Galf; UDP-alpha-D-galacto-1,4-furanose; UDP-alpha-D-galactofuranose; UDP-galactofuranose",
            "BiGG: udpgalfur",
            "EcoCyc: UDP-D-GALACTO-14-FURANOSE",
            "KEGG: C03733",
            "MetaCyc: UDP-D-GALACTO-14-FURANOSE",
            "RiceCyc: UDP-D-GALACTO-14-FURANOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -537.76,
        "deltagerr": 1.27,
        "formula": "C15H22N2O17P2",
        "id": "cpd02338",
        "inchikey": "ZQLQOXLUCGXKHS-SIAUPFDVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "UDP-D-galacto-1,4-furanose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.68;1:10:9.70;1:14:14.38;1:20:3.18;1:24:1.73;1:31:12.09;1:32:13.86;1:36:13.30",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:-3.96;1:32:-3.69;1:36:-3.52",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gluph-D",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glutamyl phosphate",
            "KEGG: C03734",
            "iIN800: gluph-D"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -290.67,
        "deltagerr": 0.45,
        "formula": "C5H8NO7P",
        "id": "cpd02339",
        "inchikey": "YHMNHCAJNORJNE-GSVOUGTGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "alpha-D-Glutamyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.18;1:5:6.30;1:11:3.77",
        "pkb": "1:12:-7.67;1:14:7.46",
        "smiles": "[NH3+][C@H](CCC(=O)[O-])C(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Hexose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Hexose 6-phosphate",
            "KEGG: C03735"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.34,
        "deltagerr": 0.28,
        "formula": "C6H11O9P",
        "id": "cpd02340",
        "inchikey": "NBSCHQHZLSJFNQ-IHVYINHVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "alpha-D-Hexose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=P([O-])([O-])OCC1O[C@H](O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Xylose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Xylose 1-phosphate; alpha-D-xylose 1-phosphate",
            "AraCyc: CPD-490",
            "BrachyCyc: CPD-490",
            "CornCyc: CPD-490",
            "KEGG: C03737",
            "MetaCyc: CPD-490"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -294.01,
        "deltagerr": 0.36,
        "formula": "C5H9O8P",
        "id": "cpd02342",
        "inchikey": "ILXHFXFPPZGENN-KKQCNMDGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "alpha-D-Xylose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.22;1:10:12.26;1:13:14.82;1:14:13.41",
        "pkb": "1:8:-4.36;1:10:-3.96;1:13:-3.67;1:14:-3.53",
        "smiles": "O=P([O-])([O-])O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glutamyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-gamma-Glutamyl-D-alanine; gamma-L-Glutamyl-D-alanine; gamma-L-glutamyl-D-alanine",
            "BiGG: gluala",
            "KEGG: C03738",
            "MetaCyc: CPD-407"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.35,
        "deltagerr": 0.66,
        "formula": "C8H13N2O5",
        "id": "cpd02343",
        "inchikey": "WQXXXVRAFAKQJM-UHNVWZDZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "gamma-L-Glutamyl-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.49;1:9:1.93;1:12:3.83",
        "pkb": "1:11:-1.83;1:15:9.31",
        "smiles": "C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,2-Cyclohexanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-1,2-Cyclohexanediol; trans-Cyclohexane-1,2-diol; trans-cyclohexane-1,2-diol",
            "KEGG: C03739",
            "MetaCyc: TRANS-CYCLOHEXANE-12-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.1,
        "deltagerr": 1.61,
        "formula": "C6H12O2",
        "id": "cpd02344",
        "inchikey": "PFURGBBHAOXLIO-PHDIDXHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "trans-1,2-Cyclohexanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.91;1:6:15.35",
        "pkb": "1:4:-3.14;1:6:-3.14",
        "smiles": "O[C@@H]1CCCC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glu1sa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-Amino-5-oxopentanoate; (S)-4-amino-5-oxopentanoate; L-Glutamate 1-semialdehyde; L-Glutamate1-semialdehyde; L-glutamate 1-semialdehyde; glutamate-1-semialdehyde",
            "AraCyc: GLUTAMATE-1-SEMIALDEHYDE",
            "BiGG: glu1sa",
            "BrachyCyc: GLUTAMATE-1-SEMIALDEHYDE",
            "KEGG: C03741",
            "MetaCyc: GLUTAMATE-1-SEMIALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.61,
        "deltagerr": 0.34,
        "formula": "C5H9NO3",
        "id": "cpd02345",
        "inchikey": "MPUUQNGXJSEWTF-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "L-Glutamate1-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.78;1:8:4.03",
        "pkb": "1:4:8.10;1:9:-7.61",
        "smiles": "[NH3+][C@H](C=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-4-Hydroxymandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-hydroxy(4-hydroxyphenyl)acetonitrile; (S)-4-Hydroxymandelonitrile; (S)-4-hydroxymandelonitrile",
            "AraCyc: CPD-648",
            "ChlamyCyc: CPD-648",
            "CornCyc: CPD-648",
            "KEGG: C03742",
            "MetaCyc: CPD-648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.8,
        "deltagerr": 5.0,
        "formula": "C8H7NO2",
        "id": "cpd02346",
        "inchikey": "HOOOPXDSCKBLFG-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "(S)-4-Hydroxymandelonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.46;1:8:11.97;1:11:9.46",
        "pkb": "1:8:-4.20;1:11:-5.96",
        "smiles": "N#C[C@@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,5-Tetrahydroxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,5-Tetrahydroxybenzene; 1,2,3,5-tetrahydroxybenzene",
            "KEGG: C03743",
            "MetaCyc: 1235-TETRAHYDROXYBENZENE",
            "RiceCyc: 1235-TETRAHYDROXYBENZENE",
            "SorghumCyc: 1235-TETRAHYDROXYBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.55,
        "deltagerr": 2.0,
        "formula": "C6H6O4",
        "id": "cpd02347",
        "inchikey": "RDJUHLUBPADHNP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "1,2,3,5-Tetrahydroxybenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.25;1:6:9.14;1:8:11.96;1:10:10.74",
        "pkb": "1:4:-6.53;1:6:-5.71;1:8:-5.71;1:10:-5.30",
        "smiles": "Oc1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha-Hydroxyprogesterone; 11alpha-hydroxyprogesterone",
            "KEGG: C03747",
            "MetaCyc: CPD-272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.38,
        "deltagerr": 6.82,
        "formula": "C21H30O3",
        "id": "cpd02348",
        "inchikey": "BFZHCUBIASXHPK-ODYOLWGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "11alpha-Hydroxyprogesterone",
        "notes": [
            "GC"
        ],
        "pka": "1:14:18.44;1:23:19.45",
        "pkb": "1:11:-0.26;1:22:-4.85;1:24:-7.36",
        "smiles": "CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-alpha-Hydroxyprogesterone; 16-alpha-hydroxyprogesterone; 16-hydroxyprogesterone; 16alpha-Hydroxyprogesterone",
            "KEGG: C03748",
            "MetaCyc: 16-ALPHA-HYDROXYPROGESTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.38,
        "deltagerr": 6.82,
        "formula": "C21H30O3",
        "id": "cpd02349",
        "inchikey": "LOVNYFVWYTXDRE-RMWFXKKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "16alpha-Hydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.47;1:18:14.75;1:21:19.47",
        "pkb": "1:18:-2.91;1:22:-7.41;1:24:-4.82",
        "smiles": "CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dioxo-6-phenylhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dioxo-6-phenylhexanoate; 2,6-dioxo-6-phenylhexanoate",
            "KEGG: C03750",
            "MetaCyc: 26-DIOXO-6-PHENYLHEXANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 5.29,
        "deltagerr": 0.8,
        "formula": "C12H11O4",
        "id": "cpd02350",
        "inchikey": "WHAWELFEJQCZFJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "2,6-Dioxo-6-phenylhexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.59;1:15:3.03",
        "pkb": "1:6:-7.44;1:14:-9.66",
        "smiles": "O=C([O-])C(=O)CCCC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucosaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-deoxy-D-gluconate; 2-amino-2-deoxy-D-gluconate; 2-amino-2-deoxy-D-gluconic acid; D-Glucosaminate; D-Glucosaminic acid; D-glucosaminate; D-glucosaminic acid; Glucosaminate; glucosaminate",
            "EcoCyc: GLUCOSAMINATE",
            "KEGG: C03752",
            "MetaCyc: GLUCOSAMINATE",
            "TS_Athaliana: met228_c; met228_m; met228_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.11,
        "deltagerr": 0.41,
        "formula": "C6H13NO6",
        "id": "cpd02351",
        "inchikey": "UFYKDFXCZBTLOO-TXICZTDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Glucosaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.82;1:8:13.88;1:9:14.88;1:10:12.83;1:12:1.81",
        "pkb": "1:1:-2.97;1:8:-3.52;1:9:-3.63;1:10:-3.55;1:11:8.31",
        "smiles": "[NH3+][C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-1,4-naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-1,4-naphthoquinone; 2-chloro-1,4-naphthoquinone",
            "KEGG: C03753",
            "MetaCyc: CPD-19396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.36,
        "deltagerr": 1.86,
        "formula": "C10H5ClO2",
        "id": "cpd02352",
        "inchikey": "CCTJHVLTAJTPBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2-Chloro-1,4-naphthoquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-9.49;1:11:-7.40",
        "smiles": "O=C1C=C(Cl)C(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylpropionyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylpropanoyl phosphate; 2-Methylpropionyl phosphate; 2-methylpropanoyl phosphate",
            "KEGG: C03754",
            "MetaCyc: ISOBUTANOATE-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -217.17,
        "deltagerr": 0.43,
        "formula": "C4H7O5P",
        "id": "cpd02353",
        "inchikey": "NFNSOHPYYIZPLS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2-Methylpropionyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.23;1:4:6.26",
        "pkb": "1:8:-7.46",
        "smiles": "CC(C)C(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Deoxydihydrostreptomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Deoxydihydrostreptomycin",
            "KEGG: C03755"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 107.83,
        "deltagerr": 3.62,
        "formula": "C21H44N7O11",
        "id": "cpd02354",
        "inchikey": "RUQATQQNXCPTLL-PQMJGINDSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "3'-Deoxydihydrostreptomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:13.10",
        "pkb": "1:30:-3.63;1:32:-2.71;1:33:-3.73;1:34:11.40;1:36:10.74;1:38:8.10",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Nucleoside monophosphate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O7PR",
        "id": "cpd02355",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "3'-Nucleoside monophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3,4-Dihydroxymandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxymandelonitrile",
            "KEGG: C03757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.28,
        "deltagerr": 5.04,
        "formula": "C8H7NO3",
        "id": "cpd02356",
        "inchikey": "CRISWXPNFWRXSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "3,4-Dihydroxymandelonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.86;1:8:12.87;1:10:9.18;1:12:11.85",
        "pkb": "1:8:-4.22;1:10:-6.31;1:12:-6.29",
        "smiles": "N#CC(O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dopa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-Dihydroxyphenyl)ethylamine; 2-(3,4-dihydroxyphenyl)ethylamine; 3,4-Dihydroxyphenethylamine; 3,4-dihydroxyphenethylamine; 3-hydroxytyramine; 4-(2-Aminoethyl)-1,2-benzenediol; 4-(2-Aminoethyl)benzene-1,2-diol; 4-(2-aminoethyl)benzene-1,2-diol; Dopamine; deoxyepinephrine; dopamine; hydroxytyramine; intropin",
            "BiGG: dopa",
            "BrachyCyc: DOPAMINE",
            "ChlamyCyc: DOPAMINE",
            "KEGG: C03758",
            "MetaCyc: DOPAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 44.67,
        "deltagerr": 1.04,
        "formula": "C8H12NO2",
        "id": "cpd02357",
        "inchikey": "VYFYYTLLBUKUHU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Dopamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.01;1:11:12.93",
        "pkb": "1:9:-6.29;1:10:9.27;1:11:-6.25",
        "smiles": "[NH3+]CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meglutol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxy-3-methylglutarate; (S)-3-Hydroxy-3-methylglutaric acid; (S)-Meglutol; 3-Hydorxy-3-methylglutaric acid; 3-Hydroxy-3-methylglutarate; 3-Hydroxy-3-methylpentanedioic acid; 3-hydorxy-3-methylglutaric acid; 3-hydroxy-3-methylglutarate; 3-hydroxy-3-methylpentanedioic acid; Dicrotalic acid; Meglutol; beta-Hydroxy-beta-methylglutaric acid; dicrotalic acid",
            "KEGG: C03761",
            "MetaCyc: CPD-547"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -120.45,
        "deltagerr": 0.36,
        "formula": "C6H8O5",
        "id": "cpd02358",
        "inchikey": "NPOAOTPXWNWTSH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Meglutol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.10;1:8:3.68;1:10:4.44",
        "pkb": "1:5:-3.01",
        "smiles": "CC(O)(CC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Imidazole-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Imidazole-2-oxopropanoate",
            "KEGG: C03762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.38,
        "deltagerr": 1.37,
        "formula": "C6H6N2O3",
        "id": "cpd02359",
        "inchikey": "TZKAUGKXAWURCX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "3-Imidazole-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.25;1:9:2.67",
        "pkb": "1:5:6.73",
        "smiles": "O=C([O-])C(=O)Cn1cc[nH+]c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl yellow",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Dimethylamino)azobenzene; 4-(Dimethylamino)phenylazobenzene; 4-(dimethylamino)azobenzene; 4-dimethylaminophenylazobenzene; Dimethyl yellow; Methyl yellow; N,N-Dimethyl-4-(phenylazo)benzenamine; methyl yellow; para-(Dimethylamino)azobenzene",
            "KEGG: C03764",
            "MetaCyc: 4-DIMETHYLAMINOPHENYLAZOBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.52,
        "deltagerr": 6.62,
        "formula": "C14H15N3",
        "id": "cpd02360",
        "inchikey": "JCYPECIVGRXBMO-FOCLMDBBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Methyl yellow",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-0.10;1:8:-3.81;1:15:3.58",
        "smiles": "CN(C)c1ccc(/N=N/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hoxpacd",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-hydroxyphenyl)acetaldehyde; 2-(4-Hydroxyphenyl)acetaldehyde; 4-Hydroxyphenylacetaldehyde; HPAL",
            "AraCyc: HYDRPHENYLAC-CPD",
            "BiGG: 4hoxpacd",
            "BrachyCyc: HYDRPHENYLAC-CPD",
            "KEGG: C03765",
            "MetaCyc: HYDRPHENYLAC-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.22,
        "deltagerr": 0.69,
        "formula": "C8H8O2",
        "id": "cpd02361",
        "inchikey": "IPRPPFIAVHPVJH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "4-Hydroxyphenylacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.14;1:10:9.50",
        "pkb": "1:9:-7.05;1:10:-5.96",
        "smiles": "O=CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxybenzyl cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-hydroxyphenyl)acetonitrile; 4-Hydroxybenzyl cyanide; 4-Hydroxyphenylacetonitrile; 4-hydroxybenzyl cyanide; 4-hydroxyphenylacetonitrile",
            "AraCyc: CPD-1074",
            "CornCyc: CPD-1074",
            "KEGG: C03766",
            "MetaCyc: CPD-1074",
            "PlantCyc: CPD-1074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.24,
        "deltagerr": 5.0,
        "formula": "C8H7NO",
        "id": "cpd02362",
        "inchikey": "AYKYOOPFBCOXSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "4-Hydroxybenzyl cyanide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.15;1:10:9.49",
        "pkb": "1:10:-5.96",
        "smiles": "N#CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Oxocyclohexanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Oxocyclohexanecarboxylate; 4-carboxycyclohexanone; 4-oxocyclohexane-1-carboxylic acid; 4-oxocyclohexanecarboxylate",
            "KEGG: C03767",
            "MetaCyc: 4-OXOCYCLOHEXANECARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.98,
        "deltagerr": 1.64,
        "formula": "C7H9O3",
        "id": "cpd02363",
        "inchikey": "OWLXUYGCLDGHJJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "4-Oxocyclohexanecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.30",
        "pkb": "1:10:-7.35",
        "smiles": "O=C1CCC(C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-5-guanidinopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-5-guanidino-pentanoate; 2-Oxo-5-guanidinopentanoate; 2-Oxoarginine; 2-keto-5-guanidinovalerate; 2-ketoarginine; 2-oxo-5-guanidino-pentanoate; 2-oxo-5-guanidinopentanoate; 2-oxoarginine; 5-Guanidino-2-oxo-pentanoate; 5-Guanidino-2-oxopentanoate; 5-carbamimidamido-2-oxopentanoate; 5-guanidino-2-oxo-pentanoate; 5-guanidino-2-oxopentanoate; alpha-ketoarginine",
            "BiGG: 5g2oxpt",
            "ChlamyCyc: CPD-824",
            "CornCyc: CPD-824",
            "KEGG: C03771",
            "MetaCyc: CPD-824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.01,
        "deltagerr": 1.31,
        "formula": "C6H11N3O3",
        "id": "cpd02364",
        "inchikey": "ARBHXJXXVVHMET-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "2-Oxo-5-guanidinopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.92;1:8:2.92",
        "pkb": "1:6:-9.69;1:7:-0.81;1:12:12.38",
        "smiles": "NC(=[NH2+])NCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Androstane-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-beta-androstane-3,17-dione; 5beta-Androstane-3,17-dione",
            "KEGG: C03772",
            "MetaCyc: 5-BETA-ANDROSTANE-317-DIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.26,
        "deltagerr": 7.19,
        "formula": "C19H28O2",
        "id": "cpd02365",
        "inchikey": "RAJWOBJTTGJROA-QJISAEMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "5beta-Androstane-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-7.11;1:20:-7.72",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxycholest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxycholest-4-en-3-one"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H44O2",
        "id": "cpd02366",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "7-Hydroxycholest-4-en-3-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "N-Acetyl-D-mannosaminolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-mannosaminolactone",
            "KEGG: C03776"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.08,
        "deltagerr": 0.66,
        "formula": "C8H13NO6",
        "id": "cpd02367",
        "inchikey": "NELQYZRSPDCGRQ-XZBKPIIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "N-Acetyl-D-mannosaminolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.60;1:6:14.13;1:10:12.87;1:12:14.84",
        "pkb": "1:6:-3.56;1:8:-7.62;1:10:-3.65;1:12:-2.99;1:15:-1.87",
        "smiles": "CC(=O)N[C@@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis-4-nitrophenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: BNPP; Bis(4-nitrophenyl)phosphate; Bis-4-nitrophenyl phosphate; bis(4-nitrophenyl) phosphate; bis(p-nitrophenyl) phosphate; di-p-nitrophenyl phosphate",
            "EcoCyc: BIS-P-NITROPHENOLPHOSPHATE",
            "KEGG: C03779",
            "MetaCyc: BIS-P-NITROPHENOLPHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8N2O8P",
        "id": "cpd02368",
        "inchikey": "MHSVUSZEHNVFKW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Bis-4-nitrophenyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:0.83",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-(1-Aminoethyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(1-Aminoethyl)phosphonate; D-(1-Aminoethyl)phosphonic acid; [(R)-1-aminoethyl]phosphonate",
            "KEGG: C03782",
            "MetaCyc: CPD-19241"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -209.82,
        "deltagerr": 0.52,
        "formula": "C2H7NO3P",
        "id": "cpd02369",
        "inchikey": "UIQSKEDQPSEGAU-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "D-(1-Aminoethyl)phosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-0.24;1:5:6.93",
        "pkb": "1:7:10.18",
        "smiles": "C[C@H]([NH3+])P(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosamine 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-2-deoxy-1-O-phosphono-D-galactopyranose; D-Galactosamine 1-phosphate; Galn-1-P; alpha-D-galactosamine-1-phosphate; galactosamine-1-phosphate",
            "BiGG: gam1p",
            "EcoCyc: CPD0-1646",
            "KEGG: C03783",
            "MetaCyc: CPD0-1646"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -256.02,
        "deltagerr": 0.5,
        "formula": "C6H13NO8P",
        "id": "cpd02370",
        "inchikey": "YMJBYRVFGYXULK-GASJEMHNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Galactosamine 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.20;1:12:1.18;1:13:6.24;1:15:12.90;1:16:14.88",
        "pkb": "1:2:-6.14;1:7:8.69;1:11:-3.51;1:15:-3.63;1:16:-2.98",
        "smiles": "[NH3+][C@H]1C(OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tagdp-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Tagatose 1,6-bisphosphate; D-tagatofuranose 1,6-bisphosphate; D-tagatofuranose 1,6-diphosphate; tagatose-1,6-bisphosphate; tagatose-1,6-diphosphate",
            "AraCyc: TAGATOSE-1-6-DIPHOSPHATE",
            "BiGG: tagdp__D",
            "CornCyc: TAGATOSE-1-6-DIPHOSPHATE",
            "KEGG: C03785",
            "MetaCyc: TAGATOSE-1-6-DIPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -526.68,
        "deltagerr": 0.48,
        "formula": "C6H10O12P2",
        "id": "cpd02371",
        "inchikey": "RNBGYGVWRKECFJ-OEXCPVAWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "D-Tagatose 1,6-biphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:8:12.75;1:11:14.17;1:14:0.89;1:15:5.92;1:18:1.49;1:19:6.52",
        "pkb": "1:2:-4.42;1:5:-4.88;1:8:-4.03;1:11:-3.69",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)(COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2,6-Disulfo-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,6-O-Disulfo-D-glucosamine; N2,6-Disulfo-D-glucosamine",
            "KEGG: C03789"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -404.53,
        "deltagerr": 1.85,
        "formula": "C6H11NO11S2",
        "id": "cpd02372",
        "inchikey": "DQTRACMFIGDHSN-IVMDWMLBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "N2,6-Disulfo-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:8.80;1:6:14.44;1:8:11.68;1:11:12.98;1:12:-1.45;1:18:-2.32",
        "pkb": "1:6:-3.53;1:7:-4.39;1:8:-4.24;1:11:-3.64",
        "smiles": "O=S(=O)([O-])N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Carboxymethyl)-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-[(carboxylatomethyl)ammonio]propanoate; N-(Carboxymethyl)-D-alanine; N-(carboxymethyl)-D-alanine; Strombine; strombine",
            "KEGG: C03790",
            "MetaCyc: CPD-312"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.07,
        "deltagerr": 1.04,
        "formula": "C5H8NO4",
        "id": "cpd02373",
        "inchikey": "XYUPSBLFPTWJLC-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "N-(Carboxymethyl)-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.32;1:9:3.08",
        "pkb": "1:2:9.84",
        "smiles": "C[C@@H]([NH2+]CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6,N6,N6-Trimethyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-amino-5-carboxylato-pentyl)-trimethyl-ammonium; (S)-2-amino-6-(trimethylammonio)hexanoic acid; (S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium; N(epsilon)-trimethyllysine; N-trimethyllysine; N6,N6,N6-Trimethyl-L-lysine; N6,N6,N6-trimethyl-L-lysin-N6-ium; N6,N6,N6-trimethyl-L-lysine; N6-trimethyllysine; epsilon-N-trimethyl-L-lysine; epsilon-trimethyl-L-lysine; epsilon-trimethyl-lysine; epsilon-trimethyllysine; trimethyllysine",
            "AlgaGEM: S_N6_44_N6_44_N6_45_Trimethyl_45_L_45_lysine_c",
            "AraGEM: S_N6_44_N6_44_N6_45_Trimethyl_45_L_45_lysine_c",
            "BiGG: tmlys",
            "KEGG: C03793",
            "MetaCyc: N6N6N6-TRIMETHYL-L-LYSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -27.34,
        "deltagerr": 2.01,
        "formula": "C9H21N2O2",
        "id": "cpd02374",
        "inchikey": "MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "N6,N6,N6-Trimethyl-L-lysine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:2.41",
        "pkb": "1:11:9.53",
        "smiles": "C[N+](C)(C)CCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dcamp",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenylosuccinate; Adenylosuccinic acid; N6-(1,2-Dicarboxyethyl)-AMP; N6-(1,2-Dicarboxyethyl)AMP; N6-(1,2-dicarboxyethyl)-AMP; N6--1-2-Dicarboxyethyl-AMP; adenylo-succ; adenylo-succinate",
            "AraCyc: ADENYLOSUCC",
            "BiGG: dcamp",
            "BrachyCyc: ADENYLOSUCC",
            "KEGG: C03794",
            "MetaCyc: ADENYLOSUCC"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -257.93,
        "deltagerr": 0.51,
        "formula": "C14H14N5O11P",
        "id": "cpd02375",
        "inchikey": "OFBHPPMPBOJXRT-DPXQIYNJSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Adenylosuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.60;1:25:2.13;1:27:1.22;1:28:6.28;1:30:5.10",
        "pkb": "1:6:-7.66;1:9:-1.14;1:14:-3.85;1:16:4.50",
        "smiles": "O=C([O-])CC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Methyl-2'-deoxyadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Methyl-2'-deoxyadenosine",
            "KEGG: C03795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 145.61,
        "deltagerr": 1.04,
        "formula": "C11H15N5O3",
        "id": "cpd02376",
        "inchikey": "DYSDOYRQWBDGQQ-XLPZGREQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "N6-Methyl-2'-deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.61;1:17:13.89;1:19:14.79",
        "pkb": "1:6:-7.86;1:7:-4.98;1:9:-1.06;1:14:3.81;1:15:-5.76;1:17:-3.24;1:19:-2.98",
        "smiles": "CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleandomycin 2'-O-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Oleandomycin 2'-O-phosphate; oleandomycin 2'-O-phosphate",
            "KEGG: C03796",
            "MetaCyc: OLEANDOMYCIN-2-O-PHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H61NO15P",
        "id": "cpd02377",
        "inchikey": "XGECXLDCKVMKRN-KPBLUZLMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "Oleandomycin 2'-O-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.47;1:43:0.54;1:44:5.57;1:51:13.19",
        "pkb": "1:3:-4.51;1:16:-3.04;1:35:9.34;1:49:-3.90;1:51:-3.58",
        "smiles": "CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3OP(=O)([O-])[O-])[C@H]2C)O[C@@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized Photinus luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized Photinus luciferin; excited state firefly oxyluciferin; excited state oxidized Photinus luciferin; excited state oxidized firefly luciferin; ground state firefly oxyluciferin; ground state oxidized Photinus luciferin; ground state oxidized firefly luciferin; oxidized photinus luciferin",
            "KEGG: C03797",
            "MetaCyc: CPD-20240; OXIDIZED-PHOTINUS-LUCIFERIN",
            "SoyCyc: OXIDIZED-PHOTINUS-LUCIFERIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -1.91,
        "deltagerr": 2.42,
        "formula": "C10H5N2O2S2",
        "id": "cpd02378",
        "inchikey": "STZAIUOSQGEONE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Oxidized Photinus luciferin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:6.21;1:15:9.22",
        "pkb": "1:9:1.00;1:11:-5.96;1:15:-5.53",
        "smiles": "O=c1[cH-]sc(-c2nc3ccc(O)cc3s2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribonucleoside triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribonucleoside triphosphate",
            "KEGG: C03802"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O13P3R",
        "id": "cpd02379",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Ribonucleoside triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.21;1:9:12.78;1:12:3.30;1:16:0.90;1:19:2.53;1:20:7.42",
        "pkb": "1:4:-4.15;1:6:-3.63;1:9:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Methyl-1-thio-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxy-1-methylsulfanyl-propan-1-one; S-Methyl-1-thio-D-glycerate; S-methyl-1-thio-D-glycerate",
            "KEGG: C03804",
            "MetaCyc: S-METHYL-1-THIO-D-GLYCERATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.88,
        "deltagerr": 0.86,
        "formula": "C4H8O3S",
        "id": "cpd02380",
        "inchikey": "OKHCZJYTWZIFMC-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "S-Methyl-1-thio-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.28;1:7:15.40",
        "pkb": "1:4:-3.99;1:6:-6.40;1:7:-3.02",
        "smiles": "CSC(=O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stearoylglycerone phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Stearoylglycerone phosphate",
            "KEGG: C03805"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 62.34,
        "deltagerr": 1.6,
        "formula": "C21H39O7P",
        "id": "cpd02381",
        "inchikey": "GTPATKZCXDKGQS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "Stearoylglycerone phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.72;1:15:1.19;1:16:6.22",
        "pkb": "1:5:-7.03;1:9:-8.52",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucose 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucose 3-phosphate",
            "KEGG: C03811"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -311.19,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd02382",
        "inchikey": "JZWRCHGIQIXEPB-TVIMKVIFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "alpha-D-Glucose 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.88;1:8:13.57;1:12:11.31;1:13:1.09;1:14:6.13;1:16:14.73",
        "pkb": "1:6:-3.67;1:8:-3.97;1:10:-4.39;1:12:-4.39;1:16:-2.98",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-(Imidazol-5-yl)lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-(Imidazol-5-yl)lactate",
            "KEGG: C03817"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.03,
        "deltagerr": 0.91,
        "formula": "C6H8N2O3",
        "id": "cpd02383",
        "inchikey": "ACZFBYCNAVEFLC-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "(S)-3-(Imidazol-5-yl)lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.89;1:9:3.39;1:11:14.26",
        "pkb": "1:2:6.74;1:11:-3.85",
        "smiles": "O=C([O-])[C@@H](O)Cc1c[nH+]c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dichloroindophenol sodium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichloroindophenol sodium salt; 2,6-Dichlorophenolindophenol sodium salt",
            "KEGG: C03822"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 22.1,
        "deltagerr": 4.39,
        "formula": "C12H7Cl2NNaO2",
        "id": "cpd02384",
        "inchikey": "CVSUAFOWIXUYQA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "2,6-Dichloroindophenol sodium salt",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.85;2:1:3.09",
        "pkb": "1:2:0.13;1:17:-6.36",
        "smiles": "O=C1C(Cl)=CC(=Nc2ccc(O)cc2)C=C1Cl.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "am6sa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-amino-6-oxohexa-2,4-dienoate; 2-Aminomuconate 6-semialdehyde; 2-Aminomuconate semialdehyde; 2-aminomuconate 6-semialdehyde; 2-aminomuconate semialdehyde; 2-aminomuconic 6-semialdehyde; 2-aminomuconic semialdehyde",
            "BiGG: am6sa",
            "BrachyCyc: 2-AMINOMUCONATE_SEMIALDEHYDE",
            "KEGG: C03824",
            "MaizeCyc: 2-AMINOMUCONATE_SEMIALDEHYDE",
            "MetaCyc: 2-AMINOMUCONATE_SEMIALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.48,
        "deltagerr": 0.72,
        "formula": "C6H7NO3",
        "id": "cpd02385",
        "inchikey": "QCGTZPZKJPTAEP-WFTYEQLWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "2-Aminomuconate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.03",
        "pkb": "1:5:7.88;1:10:-5.37",
        "smiles": "[NH3+]/C(=C\\C=C\\C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-3-deoxy-D-xylonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4,5-Dihydroxy-2-oxopentanoate; 2-Dehydro-3-deoxy-D-arabinonate; 2-Dehydro-3-deoxy-D-pentonate; 2-Dehydro-3-deoxy-D-xylonate",
            "KEGG: C03826"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -117.52,
        "deltagerr": 0.23,
        "formula": "C5H7O5",
        "id": "cpd02386",
        "inchikey": "UQIGQRSJIKIPKZ-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2-Dehydro-3-deoxy-D-xylonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.91;1:7:15.73;1:10:14.15",
        "pkb": "1:7:-2.94;1:9:-9.71;1:10:-3.11",
        "smiles": "O=C([O-])C(=O)C[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-3-deoxy-L-fuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-L-fuconate; 2-dehydro-3-deoxy-L-fuconate",
            "KEGG: C03827",
            "MetaCyc: DEHYDFUC-CPD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.3,
        "deltagerr": 0.27,
        "formula": "C6H9O5",
        "id": "cpd02387",
        "inchikey": "FRIWJYNKZPJVRL-IMJSIDKUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "2-Dehydro-3-deoxy-L-fuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.92;1:9:15.48;1:10:3.06",
        "pkb": "1:5:-3.23;1:7:-9.71;1:9:-3.02",
        "smiles": "C[C@H](O)[C@@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxystreptamine phospahte",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxystreptamine phospahte",
            "KEGG: C03828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.97,
        "deltagerr": 1.84,
        "formula": "C6H15N2O6P",
        "id": "cpd02388",
        "inchikey": "LUFBHSYJRTVRIJ-JDCCYXBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "2-Deoxystreptamine phospahte",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.95;1:8:13.25;1:13:1.24;1:14:6.26",
        "pkb": "1:6:-3.46;1:8:-3.46;1:11:7.72;1:12:9.45",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2S,5S-Methionine sulfoximine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R-(R*,S*))-S-(3-Amino-3-carboxypropyl)-S-methylsulphoximide; 2S,5S-Methionine sulfoximine",
            "KEGG: C03829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12N2O3S",
        "id": "cpd02389",
        "inchikey": "SXTAYKAGBXMACB-AQPAIEDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "2S,5S-Methionine sulfoximine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.89",
        "pkb": "1:8:9.09;1:9:3.22",
        "smiles": "C[S@@](=N)(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dehydro-6-hydroxymellein",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dehydro-6-hydroxymellein",
            "KEGG: C03830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.56,
        "deltagerr": 1.76,
        "formula": "C10H8O4",
        "id": "cpd02390",
        "inchikey": "OHHKDUWFPNAEHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "3,4-Dehydro-6-hydroxymellein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:10.27;1:13:8.43",
        "pkb": "1:10:-4.02;1:12:-7.12;1:13:-5.78",
        "smiles": "Cc1cc2cc(O)cc(O)c2c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,3'-Triiodothyropyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,3'-Triiodothyropyruvate; 3,5,3'-triiodothyropyruvate; 3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate; 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate",
            "KEGG: C03832",
            "MetaCyc: CPD-176"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.78,
        "deltagerr": 3.15,
        "formula": "C15H8I3O5",
        "id": "cpd02391",
        "inchikey": "UZLGNJCPGBOQIB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "3,5,3'-Triiodothyropyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.28;1:19:8.54;1:22:1.41",
        "pkb": "1:2:-3.73;1:19:-6.41;1:21:-9.76",
        "smiles": "O=C([O-])C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-delta5-steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-delta5-steroid",
            "KEGG: C03836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.84,
        "deltagerr": 6.94,
        "formula": "C19H30O",
        "id": "cpd02392",
        "inchikey": "LYFPAZBMEUSVNA-QWEMWOLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "3beta-Hydroxy-delta5-steroid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.20",
        "pkb": "1:17:-1.40",
        "smiles": "CC12CCCC1C1CC=C3C[C@@H](O)CCC3(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylumbelliferyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylumbelliferyl acetate; 4-methylumbelliferyl acetate",
            "KEGG: C03837",
            "MetaCyc: CPD-181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.53,
        "deltagerr": 1.75,
        "formula": "C12H10O4",
        "id": "cpd02393",
        "inchikey": "HXVZGASCDAGAPS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "4-Methylumbelliferyl acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-6.73;1:16:-7.36",
        "smiles": "CC(=O)Oc1ccc2c(C)cc(=O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gar",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphoribosylglycinamide; 5'-p-ribosylglycinamide; 5'-p-ribosylglycineamide; 5'-phosphoribosylglycinamide; 5'-phosphoribosylglycineamide; 5-phospho-beta-D-ribosyl-glycineamide; 5-phospho-ribosyl-glycineamide; GAR; Glycinamide ribonucleotide; N1-(5-Phospho-D-ribosyl)glycinamide; N1-(5-phospho-beta-D-ribosyl)glycinamide; N1--5-Phospho-D-ribosylglycinamide",
            "AraCyc: 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE",
            "BiGG: gar",
            "BrachyCyc: 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE",
            "KEGG: C03838",
            "MetaCyc: 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -389.45,
        "deltagerr": 1.46,
        "formula": "C7H14N2O8P",
        "id": "cpd02394",
        "inchikey": "OBQMLSFOUZUIOB-SHUUEZRQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "GAR",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.05;1:9:11.54;1:10:12.62;1:12:1.23;1:13:6.25",
        "pkb": "1:2:-4.21;1:7:-3.66;1:10:-3.78;1:17:8.14;1:18:-5.01",
        "smiles": "[NH3+]CC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Juglone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-1,4-naphthoquinone; 5-hydroxy-1,4-naphthoquinone; Juglone; juglone",
            "EcoCyc: HYDROXYNAPHTHOQUINONE",
            "KEGG: C03840",
            "MetaCyc: HYDROXYNAPHTHOQUINONE",
            "PlantCyc: HYDROXYNAPHTHOQUINONE",
            "SoyCyc: HYDROXYNAPHTHOQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.81,
        "deltagerr": 2.65,
        "formula": "C10H6O3",
        "id": "cpd02395",
        "inchikey": "KQPYUDDGWXQXHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Juglone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.29",
        "pkb": "1:8:-7.19;1:11:-9.13;1:13:-5.64",
        "smiles": "O=C1C=CC(=O)c2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-exo-Hydroxy-1,2-campholide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-exo-Hydroxy-1,2-campholide",
            "KEGG: C03843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.43,
        "deltagerr": 6.19,
        "formula": "C10H16O3",
        "id": "cpd02396",
        "inchikey": "CLHVOQQIYBCJNZ-PRZNWYJVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "5-exo-Hydroxy-1,2-campholide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.81",
        "pkb": "1:12:-2.88;1:13:-7.06",
        "smiles": "CC12C[C@@H](O)C(CC(=O)O1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Pinitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-3-O-Methyl-chiro-inositol; 3-O-methyl-D-chiro-inositol; 5D-5-O-Methyl-chiro-inositol; 6-methoxycyclohexane-1,2,3,4,5-pentaol; D-Pinitol; D-pinitol; inzitol",
            "AraCyc: CPD-8046",
            "BrachyCyc: CPD-8046",
            "KEGG: C03844",
            "MetaCyc: CPD-8046",
            "PlantCyc: CPD-8046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.19,
        "deltagerr": 1.81,
        "formula": "C7H14O6",
        "id": "cpd02397",
        "inchikey": "DSCFFEYYQKSRSV-KLJZZCKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "D-Pinitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:13:15.37",
        "pkb": "1:4:-4.16;1:6:-3.65;1:8:-3.65;1:11:-3.65;1:12:-3.65;1:13:-3.65",
        "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zymostenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Cholest-8-en-3beta-ol; 5alpha-cholesta-8-en-3beta-ol; Cholestenol; Zymostenol; cholestenol; zymostenol",
            "AraCyc: CPD-8621",
            "BiGG: zymstnl",
            "BrachyCyc: CPD-8621",
            "KEGG: C03845",
            "MetaCyc: CPD-8621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.39,
        "deltagerr": 6.92,
        "formula": "C27H46O",
        "id": "cpd02398",
        "inchikey": "QETLKNDKQOXZRP-XTGBIJOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Zymostenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.36",
        "pkb": "1:25:-1.33",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Acetamido-3-aminohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-AMINO-6-ACETAMIDOHEXANOATE; 3-amino-6-acetamidohexanoate; 6-Acetamido-3-aminohexanoate; 6-acetamido-3-aminohexanoate",
            "KEGG: C03846",
            "MetaCyc: 3-AMINO-6-ACETAMIDOHEXANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.09,
        "deltagerr": 0.68,
        "formula": "C8H16N2O3",
        "id": "cpd02399",
        "inchikey": "MBZWIPOSTWTKSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "6-Acetamido-3-aminohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.03;1:10:16.01",
        "pkb": "1:5:10.25;1:13:-1.42",
        "smiles": "CC(=O)NCCCC([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Planteose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6F-alpha-D-Galactosylsucrose; 6F-alpha-D-galactosylsucrose; Planteose; planteose",
            "KEGG: C03848; G09080",
            "MetaCyc: CPD-454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -223.89,
        "deltagerr": 0.89,
        "formula": "C18H32O16",
        "id": "cpd02400",
        "inchikey": "NIBVDXPSJBYJFT-ZQSKZDJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Planteose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.70;1:14:13.92;1:18:12.15;1:22:14.53;1:25:12.99;1:29:12.54;1:32:15.07;1:33:13.41",
        "pkb": "1:9:-4.04;1:14:-3.69;1:18:-3.95;1:22:-3.68;1:25:-3.65;1:29:-3.95;1:32:-3.68;1:33:-3.65",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenosine 2',5'-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',5'-ADP; 2'-PAP; 2'-phosphoadenosine 5'-phosphate; Adenosine 2',5'-bisphosphate; adenosine-2',5'-bisphosphate",
            "EcoCyc: CPD0-1187",
            "KEGG: C03850",
            "MetaCyc: CPD0-1187"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -470.35,
        "deltagerr": 3.04,
        "formula": "C10H11N5O10P2",
        "id": "cpd02401",
        "inchikey": "AEOBEOJCBAYXBA-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "Adenosine 2',5'-bisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.02;1:18:0.35;1:19:5.67;1:25:0.58;1:26:6.38",
        "pkb": "1:11:-7.46;1:12:-1.06;1:13:-3.69;1:22:4.84",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenosine 5'-phosphoramidate",
        "abstract_compound": null,
        "aliases": [
            "Name: AMP-NH2; Adenosine 5'-phosphoramidate; adenosine 5'-phosphoramidate; adenosine-5'-monophosphoramidate",
            "EcoCyc: CPD-487",
            "KEGG: C03851",
            "MetaCyc: CPD-487",
            "PlantCyc: CPD-487",
            "SoyCyc: CPD-487"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -209.81,
        "deltagerr": 3.09,
        "formula": "C10H14N6O6P",
        "id": "cpd02402",
        "inchikey": "LDEMREUBLBGZBO-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Adenosine 5'-phosphoramidate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:16:18.48;1:18:13.98;1:21:19.43;1:22:2.65",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:3.96;1:16:-6.38;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstan-3alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17- hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol; ANDROSTAN-3-ALPHA17-BETA-DIOL; Androstan-3alpha,17beta-diol; androstan-3alpha,17beta-diol",
            "CornCyc: ANDROSTAN-3-ALPHA17-BETA-DIOL",
            "KEGG: C03852",
            "MetaCyc: ANDROSTAN-3-ALPHA17-BETA-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd02403",
        "inchikey": "CBMYJHIOYJEBSB-JBDJBKRMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Androstan-3alpha,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38;1:21:18.30",
        "pkb": "1:19:-0.76;1:21:-1.48",
        "smiles": "C[C@]12CC[C@@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(glycerophospho)-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(glycerophospho)-glycerol; bis(glycerophosphoglycerol)",
            "EcoCyc: BISGLYCEROPHOSPHOGLYCEROL",
            "KEGG: C03853",
            "MetaCyc: BISGLYCEROPHOSPHOGLYCEROL"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -650.54,
        "deltagerr": 1.29,
        "formula": "C9H20O13P2",
        "id": "cpd02404",
        "inchikey": "RCBRFGAYXGRKBS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Bis(glycerophospho)-glycerol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.28;1:7:13.18;1:9:1.59;1:16:13.65;1:19:2.19;1:23:15.87;1:24:14.11",
        "pkb": "1:1:-2.97;1:7:-3.39;1:16:-3.41;1:23:-2.97;1:24:-3.39",
        "smiles": "O=P([O-])(OCC(O)CO)OCC(O)COP(=O)([O-])OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesteryl-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta)-cholest-5-en-3-yl D-glucopyranoside; (3beta)-cholest-5-en-3-yl-beta-D-glucopyranoside; Cholesteryl-beta-D-glucoside; O-beta-D-glucosyl-cholesterol; O-glucosyl-cholesterol; cholesterol beta-D-glucoside; cholesterol glucoside; cholesteryl-beta-D-glucoside",
            "AraCyc: CPD-556",
            "CornCyc: CPD-556",
            "KEGG: C03855",
            "MetaCyc: CPD-556",
            "PlantCyc: CPD-556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.91,
        "deltagerr": 7.14,
        "formula": "C33H56O6",
        "id": "cpd02405",
        "inchikey": "FSMCJUNYLQOAIM-UQBZCTSOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "Cholesteryl-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:12.21;1:37:14.42;1:38:13.20;1:39:15.03",
        "pkb": "1:23:-4.08;1:27:-4.94;1:32:-3.95;1:37:-3.68;1:38:-3.65;1:39:-2.98",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Fructosyl-D-fructofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructosyl-D-fructofuranose",
            "KEGG: C03857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.97,
        "deltagerr": 0.66,
        "formula": "C12H22O11",
        "id": "cpd02406",
        "inchikey": "IDZUORIWVBRHPH-TWOHWVPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "D-Fructosyl-D-fructofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.98;1:8:12.44;1:11:13.76;1:13:14.59;1:19:15.06;1:21:10.58;1:22:12.99;1:23:14.19",
        "pkb": "1:5:-4.86;1:8:-4.03;1:11:-3.69;1:13:-2.98;1:19:-3.69;1:21:-4.86;1:22:-4.03;1:23:-3.45",
        "smiles": "OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucosyldihydrosphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucosyldihydrosphingosine",
            "KEGG: C03858"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 267.72,
        "deltagerr": 1.42,
        "formula": "C24H50NO7",
        "id": "cpd02407",
        "inchikey": "FIFSBOWKHSUGDL-QXOUKQTJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "D-Glucosyldihydrosphingosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.21;1:11:13.18;1:13:14.19;1:14:15.15;1:18:14.66",
        "pkb": "1:2:-6.25;1:4:-4.39;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98;1:16:9.18;1:18:-3.00",
        "smiles": "CCCCCCCCCCCCCCCC(O)C([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deaminohydroxyblasticidin S",
        "abstract_compound": null,
        "aliases": [
            "Name: Deaminohydroxyblasticidin S; deaminohydroxyblasticidin S",
            "KEGG: C03860",
            "MetaCyc: DEAMINOHYDROXYBLASTICIDIN-S"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -146.03,
        "deltagerr": 2.92,
        "formula": "C17H26N7O6",
        "id": "cpd02408",
        "inchikey": "REIIQZAQCCFGIJ-ZNIXKSQXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Deaminohydroxyblasticidin S",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.71;1:15:3.23;1:18:13.39",
        "pkb": "1:25:8.26;1:26:-2.32;1:30:12.18",
        "smiles": "CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[1,4]dioxin-2,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo[1,4]dioxin-2,3-dione; Diphenylenedioxide-2,3-quinone; dibenzo[1,4]dioxin-2,3-dione",
            "KEGG: C03861",
            "MetaCyc: CPD-324"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.28,
        "deltagerr": 3.06,
        "formula": "C12H6O4",
        "id": "cpd02409",
        "inchikey": "OEZWQQMRIGCJRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Dibenzo[1,4]dioxin-2,3-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-5.06;1:5:-6.57;1:12:-5.88",
        "smiles": "O=c1cc2oc3ccccc3oc-2cc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl (R)-3-hydroxyhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxyhexanoic acid ethyl ester; Ethyl (R)-3-hydroxyhexanoate; ethyl (R)-3-hydroxyhexanoate",
            "KEGG: C03864",
            "MetaCyc: ETHYL-R-3-HYDROXYHEXANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.12,
        "deltagerr": 0.58,
        "formula": "C8H16O3",
        "id": "cpd02410",
        "inchikey": "LYRIITRHDCNUHV-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Ethyl (R)-3-hydroxyhexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.00",
        "pkb": "1:4:-2.80;1:8:-7.06",
        "smiles": "CCC[C@@H](O)CC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl (S)-3-hydroxyhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl (S)-3-hydroxyhexanoate; ethyl (S)-3-hydroxyhexanoate",
            "KEGG: C03865",
            "MetaCyc: ETHYL-S-3-HYDROXYHEXANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.12,
        "deltagerr": 0.58,
        "formula": "C8H16O3",
        "id": "cpd02411",
        "inchikey": "LYRIITRHDCNUHV-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Ethyl (S)-3-hydroxyhexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.00",
        "pkb": "1:4:-2.80;1:8:-7.06",
        "smiles": "CCC[C@H](O)CC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole-3-acetyl-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-1-O-(indol-3-yl)acetyl-myo-inositol; Indol-3-ylacetyl-1D-myo-inositol; Indol-3-ylacetyl-myo-inositol; Indole-3-acetyl-myo-inositol; Indole-3-ylacetyl-myo-inositol; indol-3-yl-acetyl-myo-inositol; indol-3-ylacetyl-1D-myo-inositol; indole-3-acetyl-myo-inositol",
            "AraCyc: CPD-165",
            "CornCyc: CPD-165",
            "KEGG: C03868",
            "MaizeCyc: CPD-165",
            "MetaCyc: CPD-165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.23,
        "deltagerr": 2.15,
        "formula": "C16H19NO7",
        "id": "cpd02412",
        "inchikey": "XUACNUJFOIKYPQ-BKQXGZDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Indole-3-acetyl-myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.35;1:14:15.54;1:21:12.98;1:22:15.00;1:23:13.69;1:24:14.45",
        "pkb": "1:7:-3.66;1:12:-7.11;1:21:-3.66;1:22:-3.65;1:23:-3.65;1:24:-3.65",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoorientin 2''-O-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoorientin 2''-O-rhamnoside; rhamnosylisoorientin",
            "CornCyc: CPD-9587",
            "KEGG: C03870",
            "MetaCyc: CPD-9587",
            "PlantCyc: CPD-9587"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -435.83,
        "deltagerr": 4.51,
        "formula": "C27H29O15",
        "id": "cpd02413",
        "inchikey": "IUYFTHKQEWZTHY-LQQQXCKLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Isoorientin 2''-O-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.91;1:8:12.38;1:22:6.14;1:24:7.71;1:30:11.86;1:31:8.75;1:38:13.76;1:41:14.37",
        "pkb": "1:4:-3.68;1:8:-3.95;1:22:-6.48;1:24:-7.79;1:30:-6.72;1:31:-6.32;1:38:-3.66;1:41:-3.65",
        "smiles": "C[C@@H]1OC(O[C@H]2[C@H](c3c([O-])cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-Amino-6-oxopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Amino-6-oxoheptanedioate; L-2-Amino-6-oxopimelate; L-alpha-amino-epsilon-keto-pimelate",
            "AraCyc: L-ALPHA-AMINO-EPSILON-KETO-PIMELATE",
            "CornCyc: L-ALPHA-AMINO-EPSILON-KETO-PIMELATE",
            "EcoCyc: L-ALPHA-AMINO-EPSILON-KETO-PIMELATE",
            "KEGG: C03871",
            "MetaCyc: L-ALPHA-AMINO-EPSILON-KETO-PIMELATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.86,
        "deltagerr": 0.42,
        "formula": "C7H10NO5",
        "id": "cpd02414",
        "inchikey": "UKCSFKLWNHUBDY-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "L-2-Amino-6-oxopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.77;1:12:3.24",
        "pkb": "1:4:9.49;1:11:-9.66",
        "smiles": "[NH3+][C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serine phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Serine-phosphoethanolamine; L-serine-phosphoethanolamine; Serine phosphoethanolamine",
            "KEGG: C03872",
            "MetaCyc: CPD-480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -319.66,
        "deltagerr": 0.67,
        "formula": "C5H13N2O6P",
        "id": "cpd02415",
        "inchikey": "UQDJGEHQDNVPGU-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Serine phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.63;1:13:2.37",
        "pkb": "1:11:9.28;1:12:10.09",
        "smiles": "[NH3+]CCOP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc; N-Acetyl-beta-D-glucosamine; N-acetyl-D-glucosamine; N-acetyl-beta-D-glucosamine; N-acetylglucosamine; NAcGlc",
            "AraCyc: N-ACETYL-D-GLUCOSAMINE",
            "BiGG: acgam",
            "BrachyCyc: N-ACETYL-D-GLUCOSAMINE",
            "KEGG: C03878",
            "MetaCyc: N-ACETYL-D-GLUCOSAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd02416",
        "inchikey": "OVRNDRQMDRJTHS-FMDGEEDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-beta-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.81;1:6:14.29;1:8:11.60;1:10:13.45;1:12:14.92",
        "pkb": "1:6:-3.52;1:7:-4.53;1:8:-4.23;1:10:-3.63;1:12:-2.98;1:15:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Piperoyl-piperidine; N-(E,E)-piperoyl-piperidine; N-[(E,E)-Piperoyl]piperidine; Piperine; piperine",
            "KEGG: C03882",
            "MetaCyc: N-EE-PIPEROYL-PIPERIDINE",
            "PlantCyc: N-EE-PIPEROYL-PIPERIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.67,
        "deltagerr": 2.04,
        "formula": "C17H19NO3",
        "id": "cpd02417",
        "inchikey": "MXXWOMGUGJBKIW-YPCIICBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Piperine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.62;1:6:-4.74;1:16:-0.13",
        "smiles": "O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ngamma-Monomethyl-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-N6-methyl-L-arginine; L-NG-methylarginine; N(G)-Monomethyl-L-arginine; N(omega)-Methyl-L-arginine; Ngamma-Monomethyl-L-arginine",
            "KEGG: C03884",
            "MetaCyc: N-METHYLARGININE",
            "PlantCyc: N-METHYLARGININE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 107.41,
        "deltagerr": 1.15,
        "formula": "C7H17N4O2",
        "id": "cpd02418",
        "inchikey": "NTNWOCRCBQPEKQ-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Ngamma-Monomethyl-L-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.48",
        "pkb": "1:4:-0.35;1:11:12.64;1:13:9.12",
        "smiles": "CNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3no4hyben",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl ester; 3-Nonaprenyl-4-hydroxybenzoate; 3-solanesyl-4-hydroxybenzoate; Nonaprenyl-4-hydroxybenzoate; nonaprenyl-4-hydroxybenzoate; nonaprenyl-4-hydroxybenzoic acid",
            "AraCyc: NONAPRENYL-4-HYDROXYBENZOATE",
            "BrachyCyc: NONAPRENYL-4-HYDROXYBENZOATE",
            "ChlamyCyc: NONAPRENYL-4-HYDROXYBENZOATE",
            "KEGG: C03885",
            "MetaCyc: NONAPRENYL-4-HYDROXYBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 886.09,
        "deltagerr": 5.38,
        "formula": "C52H77O3",
        "id": "cpd02419",
        "inchikey": "YKKKMRBEPIZPBH-XWEAJCOCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 749.0,
        "name": "Nonaprenyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:9.48;1:55:4.35",
        "pkb": "1:52:-6.11",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized Cypridina luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cypridina oxyluciferin; Oxidized Cypridina luciferin; oxidized Cypridina luciferin; oxidized cypridina luciferin",
            "KEGG: C03887",
            "MetaCyc: OXIDIZED-CYPRIDINA-LUCIFERIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 363.46,
        "deltagerr": 1.9,
        "formula": "C21H28N7O",
        "id": "cpd02420",
        "inchikey": "PSYJEEMZZIZTSR-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Oxidized Cypridina luciferin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.69;1:23:11.27",
        "pkb": "1:3:-3.52;1:6:-0.49;1:19:-1.17;1:22:12.01;1:28:-7.96",
        "smiles": "CC[C@H](C)C(=O)Nc1ncc(-c2c[nH]c3ccccc23)nc1CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized Watasenia luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized Watasenia luciferin; excited-state Watasenia oxyluciferin; excited-state coelenteramide disulfonate anion; excited-state oxidized Watasenia luciferin; ground-state Watasenia oxyluciferin; ground-state coelenteramide disulfonate; ground-state oxidized Watasenia luciferin; oxidized watasenia luciferin",
            "KEGG: C03888",
            "MetaCyc: CPD-20265; OXIDIZED-WATASEMIA-LUCIFERIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -192.17,
        "deltagerr": 3.31,
        "formula": "C25H19N3O9S2",
        "id": "cpd02421",
        "inchikey": "OIGFBCOUXJVZJQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 569.0,
        "name": "Oxidized Watasenia luciferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:11.34;1:34:-3.65;1:38:-2.48",
        "pkb": "1:2:-1.83;1:6:0.70;1:39:-9.47",
        "smiles": "O=C(Cc1ccc(OS(=O)(=O)[O-])cc1)Nc1ncc(-c2ccc(OS(=O)(=O)[O-])cc2)nc1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmitoylphosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoylphosphatidylcholine",
            "KEGG: C03889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H49NO8PR",
        "id": "cpd02422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "Palmitoylphosphatidylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:1.86",
        "pkb": "1:10:-5.26;1:16:-7.05",
        "smiles": "*C(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propane-1,2-diol 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-propanediol 1-phosphate; Propane-1,2-diol 1-phosphate; propane-1,2-diol 1-phosphate",
            "KEGG: C03894",
            "MetaCyc: 12-PROPANEDIOL-1-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -213.07,
        "deltagerr": 0.31,
        "formula": "C3H7O5P",
        "id": "cpd02423",
        "inchikey": "PDKDLYHHQBVFJL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Propane-1,2-diol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.59;1:4:6.61;1:9:14.87",
        "pkb": "1:9:-2.88",
        "smiles": "CC(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3,3',7-trissulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3,3',7-trissulfate; quercetin 3,3',7-trissulfate",
            "AraCyc: QUERCETIN-337-TRISSULFATE",
            "BrachyCyc: QUERCETIN-337-TRISSULFATE",
            "KEGG: C03897",
            "MaizeCyc: QUERCETIN-337-TRISSULFATE",
            "MetaCyc: QUERCETIN-337-TRISSULFATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -520.58,
        "deltagerr": 3.4,
        "formula": "C15H6O16S3",
        "id": "cpd02424",
        "inchikey": "WWSKELVNYRIPTL-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "Quercetin 3,3',7-trissulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-2.77;1:22:-3.28;1:28:6.66;1:29:9.24;1:32:-2.26",
        "pkb": "1:9:-5.47;1:16:-9.07;1:28:-6.76;1:29:-4.87",
        "smiles": "O=c1c(OS(=O)(=O)[O-])c(-c2ccc(O)c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc([O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3,4',7-trissulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3,4',7-trissulfate; quercetin 3, 4', 7-trisulfate; quercetin 3, 7, 4'-trisulfate; quercetin 3, 7, 4'-trisulphate; quercetin 3, 7, 4-trisulphate",
            "AraCyc: CPD-10893",
            "BrachyCyc: CPD-10893",
            "KEGG: C03898",
            "MaizeCyc: CPD-10893",
            "MetaCyc: CPD-10893"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -520.58,
        "deltagerr": 3.4,
        "formula": "C15H6O16S3",
        "id": "cpd02425",
        "inchikey": "OHGDJKUWKHBWFH-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "Quercetin 3,4',7-trissulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:-3.25;1:21:9.70;1:24:6.66;1:29:-2.28;1:32:-2.77",
        "pkb": "1:4:-5.47;1:11:-9.07;1:21:-4.45;1:24:-6.76",
        "smiles": "O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(O)c2)oc2cc(OS(=O)(=O)[O-])cc([O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-Bromophenyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-(4-bromophenyl)sulfanyl-propanoic acid; S-(4-Bromophenyl)-L-cysteine; S-(4-bromophenyl)-L-cysteine",
            "KEGG: C03900",
            "MetaCyc: S-4-BROMOPHENYL-L-CYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.63,
        "deltagerr": 1.34,
        "formula": "C9H10BrNO2S",
        "id": "cpd02426",
        "inchikey": "JULKRQGCYVMHSB-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "S-(4-Bromophenyl)-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:1.23",
        "pkb": "1:13:9.08",
        "smiles": "[NH3+][C@@H](CSc1ccc(Br)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiomorpholine 3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiomorpholine 3-carboxylate; thiomorpholine-3-carboxylate",
            "KEGG: C03901",
            "MetaCyc: THIOMORPHOLINE-3-CARBOXYLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.82,
        "deltagerr": 1.18,
        "formula": "C5H9NO2S",
        "id": "cpd02427",
        "inchikey": "JOKIQGQOKXGHDV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Thiomorpholine 3-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:1.82",
        "pkb": "1:3:9.39",
        "smiles": "O=C([O-])C1CSCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-Arabinose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-Arabinose 1-phosphate; beta-L-arabinose 1-P; beta-L-arabinose 1-phosphate",
            "AraCyc: CPD-1825",
            "BiGG: B_ara1p",
            "BrachyCyc: CPD-1825",
            "KEGG: C03906",
            "MetaCyc: CPD-1825"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -294.01,
        "deltagerr": 0.36,
        "formula": "C5H9O8P",
        "id": "cpd02428",
        "inchikey": "ILXHFXFPPZGENN-QMKXCQHVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "beta-L-Arabinose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.22;1:10:12.26;1:13:14.82;1:14:13.41",
        "pkb": "1:8:-4.36;1:10:-3.96;1:13:-3.67;1:14:-3.53",
        "smiles": "O=P([O-])([O-])O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24R,28R)-Fucosterol epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R,24'R)-Fucosterol epoxide; (24R,24'R)-fucosterol epoxide; (24R,24(1)R)-Fucosterol epoxide; (24R,241R)-fucosterol epoxide; (24R,28R)-Fucosterol epoxide; (3beta,24R,28R)-24,28-Epoxystigmast-5-en-3-ol; (3beta,24R,28R)-24,28-epoxystigmast-5-en-3-ol",
            "KEGG: C03910",
            "MetaCyc: CPD-51"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.11,
        "deltagerr": 7.17,
        "formula": "C29H48O2",
        "id": "cpd02430",
        "inchikey": "XUBCLKHKJZCPFZ-UMKPQZCOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "(24R,28R)-Fucosterol epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.20",
        "pkb": "1:24:-1.40;1:31:-4.23",
        "smiles": "CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1pyr5c",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1-Pyrroline-5-carboxylate; (S)-1-pyrroline-5-carboxylate; 1-Pyrroline-5-carboxylate; 1-pyrroline-5-carboxylate; L-1-Pyrroline-5-carboxylate; L-1-pyrroline-5-carboxylate; L-delta1-pyrroline-5-carboxylate; delta-1-pyrroline-5-carboxylate; delta-1-pyrroline-5-carboxylic acid; pyrroline 5-carboxylate",
            "AraCyc: L-DELTA1-PYRROLINE_5-CARBOXYLATE",
            "BiGG: 1pyr5c",
            "BrachyCyc: L-DELTA1-PYRROLINE_5-CARBOXYLATE",
            "KEGG: C03912",
            "MetaCyc: L-DELTA1-PYRROLINE_5-CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.27,
        "deltagerr": 0.85,
        "formula": "C5H6NO2",
        "id": "cpd02431",
        "inchikey": "DWAKNKKXGALPNW-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "1-Pyrroline-5-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.82",
        "pkb": "1:5:6.07",
        "smiles": "O=C([O-])[C@@H]1CCC=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-beta-Methylindolepyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-(indol-3-yl)-2-oxobutanoate; (R)-beta-methylindole-3-pyruvate; (R)-beta-methylindolepyruvate; (S)-beta-Methylindolepyruvate; (S)-beta-methylindole-3-pyruvate; (S)-beta-methylindolepyruvate",
            "KEGG: C03914",
            "MetaCyc: CPD-398"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 43.03,
        "deltagerr": 1.06,
        "formula": "C12H10NO3",
        "id": "cpd02432",
        "inchikey": "VSANSNPZLCXLRK-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "(S)-beta-Methylindolepyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:10:17.90;1:14:3.55",
        "pkb": "1:12:-9.83",
        "smiles": "C[C@@H](C(=O)C(=O)[O-])c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Oleoylglycerophosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; 1-18:1-2-lysophosphatidylcholine; 1-18:1-lysoPC; 1-18:1-lysophosphatidylcholine; 1-Oleoyl-sn-glycero-3-phosphocholine; 1-Oleoylglycerophosphocholine; 1-oleoyl-sn-glycero-3-phosphocholine; 1-oleoylglycerophosphocholine",
            "KEGG: C03916",
            "MetaCyc: CPD-8346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -244.16,
        "deltagerr": 2.66,
        "formula": "C26H52NO7P",
        "id": "cpd02434",
        "inchikey": "YAMUFBLWGFFICM-PTGWMXDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 521.0,
        "name": "1-Oleoylglycerophosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.66;1:9:1.86",
        "pkb": "1:5:-3.40;1:14:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstanolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-beta-hydroxy-5-alpha-androstan-3-one; 17-beta-hydroxyandrostan-3-one; 17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16, 17-hexadecahydrocyclopenta[a]phenanthren-3-one; 17beta-Hydroxy-5alpha-androstan-3-one; 17beta-Hydroxyandrostan-3-one; 5-alpha-dihydrotestosterone; 5alpha-Dihydrotestosterone; Androstanolone; Dihydrotestosterone; androstanolone; dihydrotestosteron",
            "AlgaGEM: S_17beta_45_Hydroxyandrostan_45_3_45_one_c",
            "BiGG: 5adtststerone",
            "KEGG: C03917",
            "MetaCyc: 17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O",
            "SoyCyc: 17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd02435",
        "inchikey": "NVKAWKQGWWIWPM-ABEVXSGRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Androstanolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38",
        "pkb": "1:19:-0.88;1:21:-7.35",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dichloro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichloro-cis,cis-muconate; 2,4-dichloro-cis,cis-muconate",
            "KEGG: C03918",
            "MetaCyc: CPD-10632"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.88,
        "deltagerr": 1.42,
        "formula": "C6H2Cl2O4",
        "id": "cpd02436",
        "inchikey": "FHXOPKKNGKBBKG-DXLKSGPOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "2,4-Dichloro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.58;1:11:2.73",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(Cl)\\C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dioxotetrahydropyrimidine",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 56dura"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O2",
        "id": "cpd02437",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "2,4-Dioxotetrahydropyrimidine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mcom",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Methylthio)ethanesulfonate; 2-(methylsulfanyl)ethane-1-sulfonate; 2-(methylthio)ethane-1-sulfonate; 2-(methylthio)ethanesulfonate; CH3-CoM; CH3-S-CoM; Me-CoM; Me-S-CoM; Methyl CoM; Methyl-CoM; Methylcoenzyme M; methyl-CoM; methylcoenzyme M; methylcoenzyme m; s-methyl-CoM",
            "BiGG: mcom",
            "BrachyCyc: Me-CoM",
            "KEGG: C03920",
            "MetaCyc: Me-CoM",
            "PoplarCyc: Me-CoM"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -115.39,
        "deltagerr": 1.06,
        "formula": "C3H7O3S2",
        "id": "cpd02438",
        "inchikey": "FGMRHOCVEPGURB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Methyl CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-1.00",
        "pkb": "",
        "smiles": "CSCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-3-deoxy-D-glucarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-2,3-dihydroxy-5-oxohexanedioate; 2-Dehydro-3-deoxy-D-glucarate; 2-dehydro-3-deoxy-D-glucarate; 2-keto-3-deoxy-D-glucarate; 2-keto-3-deoxy-glucarate; 3-deoxy-L-allo-hex-2-ulosarate",
            "EcoCyc: 2-KETO-3-DEOXY-D-GLUCARATE",
            "KEGG: C03921",
            "MetaCyc: 2-KETO-3-DEOXY-D-GLUCARATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -206.94,
        "deltagerr": 0.39,
        "formula": "C6H6O7",
        "id": "cpd02439",
        "inchikey": "QUURPCHWPQNNGL-OKKQSCSOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "2-Dehydro-3-deoxy-D-glucarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.50;1:8:3.34;1:10:13.23;1:13:14.96",
        "pkb": "1:10:-4.22;1:12:-9.71;1:13:-3.35",
        "smiles": "O=C([O-])C(=O)C[C@H](O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dibromo-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dibromo-4-hydroxybenzoate; 3,5-dibromo-4-hydroxybenzoate",
            "KEGG: C03925",
            "MetaCyc: 35-DIBROMO-4-HYDROXY-BENZOATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -84.01,
        "deltagerr": 3.15,
        "formula": "C7H2Br2O3",
        "id": "cpd02440",
        "inchikey": "PHWAJJWKNLWZGJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "3,5-Dibromo-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.10;1:12:6.96",
        "pkb": "1:12:-7.50",
        "smiles": "O=C([O-])c1cc(Br)c([O-])c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ddgc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-3-dehydro-D-gluconate; 2-deoxy-3-ketogluconate; 2-deoxy-3-oxogluconate; 3-Dehydro-2-deoxy-D-gluconate; 3-dehydro-2-deoxy-D-gluconate; 3-dehydro-2-deoxy-gluconate; de-O-K-gluconate; deoxy-ketogluconate",
            "BiGG: 3ddgc",
            "EcoCyc: DE-O-K-GLUCONATE",
            "KEGG: C03926",
            "MetaCyc: DE-O-K-GLUCONATE",
            "iGT196: 3ddgc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -133.56,
        "deltagerr": 0.44,
        "formula": "C6H9O6",
        "id": "cpd02441",
        "inchikey": "CNLFCQPCBQQMHK-XINAWCOVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "3-Dehydro-2-deoxy-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.85;1:6:15.16;1:8:3.75;1:11:12.32;1:12:14.02",
        "pkb": "1:1:-2.98;1:10:-8.19;1:11:-3.96;1:12:-3.56",
        "smiles": "O=C([O-])CC(=O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-4H-pyrid-4-one",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5NO2",
        "id": "cpd02442",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "3-Hydroxy-4H-pyrid-4-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-Phosphoglycerol-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phosphoglycerol-glutathione",
            "KEGG: C03928"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -278.26,
        "deltagerr": 1.24,
        "formula": "C13H22N3O11PS",
        "id": "cpd02443",
        "inchikey": "CKTQNSWWNVYDSI-NPPUSCPJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "3-Phosphoglycerol-glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.61;1:6:14.91;1:8:9.96;1:15:3.43;1:24:13.69;1:27:1.50;1:28:6.44",
        "pkb": "1:18:7.27;1:24:-3.40",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)OCC(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-tert-Butyl-5-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-tert-Butyl-5-methylcatechol",
            "KEGG: C03929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.99,
        "deltagerr": 1.58,
        "formula": "C11H16O2",
        "id": "cpd02444",
        "inchikey": "YKYXORJDSTUCTN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "3-tert-Butyl-5-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.50;1:12:9.77",
        "pkb": "1:6:-5.80;1:12:-6.29",
        "smiles": "Cc1cc(O)c(O)c(C(C)(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-Hydroxyglycyrrhetinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha-hydroxyglycyrrhetinate; 3alpha-Hydroxyglycyrrhetinate",
            "KEGG: C03930",
            "MetaCyc: 3-ALPHA-HYDROXYGLYCYRRHETINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.6,
        "deltagerr": 12.64,
        "formula": "C30H45O4",
        "id": "cpd02445",
        "inchikey": "MPDGHEJMBKOTSU-IXFRKVTASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "3alpha-Hydroxyglycyrrhetinate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.62;1:26:19.49;1:33:4.44",
        "pkb": "1:12:-5.10;1:26:-0.84",
        "smiles": "CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Dehydro-2-deoxy-D-gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-5-keto-D-gluconic acid; 2-Deoxy-D-threo-hex-5-ulosonic acid; 2-deoxy-5-dehydro-D-gluconate; 2-deoxy-5-keto-D-gluconate; 2-deoxy-5-keto-D-gluconic acid; 5-Dehydro-2-deoxy-D-gluconate; 5-dehydro-2-deoxy-D-gluconate; DKH",
            "BiGG: d5kg",
            "KEGG: C03932; C06892",
            "MetaCyc: CPD-827",
            "iAG612: cbs_71",
            "iMA945: C06892"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.71,
        "deltagerr": 0.25,
        "formula": "C6H9O6",
        "id": "cpd02446",
        "inchikey": "UCYNJPYWOSFBAT-CVYQJGLWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "5-Dehydro-2-deoxy-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.94;1:6:12.35;1:10:3.82;1:12:13.86",
        "pkb": "1:4:-3.34;1:6:-3.96;1:9:-8.53;1:12:-3.33",
        "smiles": "O=C([O-])C[C@@H](O)[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-Hydroxyestradiol-17beta",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta-Hydroxy-17beta-estradiol; 6beta-Hydroxyestradiol-17beta",
            "KEGG: C03935",
            "MetaCyc: CPD-1077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.38,
        "deltagerr": 4.27,
        "formula": "C18H24O3",
        "id": "cpd02447",
        "inchikey": "QZZRQURPSRWTLG-UXCAXZQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "6beta-Hydroxyestradiol-17beta",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.58;1:19:19.38;1:21:9.62",
        "pkb": "1:16:-3.06;1:19:-0.88;1:21:-5.94",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](O)C[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Diaminopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4S)-2, 4-diaminopentanoate; (2R,4S)-2,4-Diaminopentanoate; 2,4-Diaminopentanoate; 2,4-diaminopentanoate; D-threo-2,4-Diaminopentanoate",
            "KEGG: C03943",
            "MetaCyc: 24DINH2-PENTANOATE",
            "RiceCyc: 24DINH2-PENTANOATE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -87.47,
        "deltagerr": 0.53,
        "formula": "C5H13N2O2",
        "id": "cpd02448",
        "inchikey": "PCEJMSIIDXUDSN-DMTCNVIQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "2,4-Diaminopentanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.64",
        "pkb": "1:4:7.99;1:9:10.15",
        "smiles": "C[C@@H]([NH3+])C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydromethylsterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-Methyldihydrosterigmatocystin; DHOMST; Dihydro-O-methylsterigmatocystin; Dihydromethylsterigmatocystin",
            "KEGG: C03944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.9,
        "deltagerr": 5.0,
        "formula": "C19H16O6",
        "id": "cpd02449",
        "inchikey": "WSBZDTWHZJNGKQ-ZRNGKTOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Dihydromethylsterigmatocystin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-3.61;1:15:-8.29;1:16:-4.69;1:17:-5.60;1:20:-5.10;1:23:-4.21",
        "smiles": "COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OCC[C@@H]41",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-D-glucoside; Flavonol 3-O-beta-D-glucoside",
            "KEGG: C03946",
            "iRS1597: C03946_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -186.34,
        "deltagerr": 3.01,
        "formula": "C21H20O8",
        "id": "cpd02450",
        "inchikey": "XUDNWQSXPROHLK-OACYRQNASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Flavonol 3-O-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.20;1:27:14.42;1:28:13.20;1:29:15.03",
        "pkb": "1:4:-6.71;1:6:-5.14;1:11:-9.74;1:17:-4.30;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycerol 1,2-cyclic phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,2-Dioxaphospholane-4-methanol; Glycerol 1,2-cyclic phosphate; glycerol 1,2-cyclic phosphate",
            "KEGG: C03947",
            "MetaCyc: CPD-540"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.46,
        "deltagerr": 1.36,
        "formula": "C3H6O5P",
        "id": "cpd02451",
        "inchikey": "PXLGNXWMKNZOAA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Glycerol 1,2-cyclic phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.60;1:9:1.84",
        "pkb": "1:7:-2.99",
        "smiles": "O=P1([O-])OCC(CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycolyl-D-mannosaminolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycolyl-D-mannosaminolactone; N-Glycolyl-D-mannosaminolactone",
            "KEGG: C03948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -122.47,
        "deltagerr": 0.65,
        "formula": "C8H13NO7",
        "id": "cpd02452",
        "inchikey": "HGKMWYVYIMDKCV-VYNVVFCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "Glycolyl-D-mannosaminolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.30;1:6:13.93;1:10:12.84;1:12:14.95;1:16:14.42",
        "pkb": "1:6:-3.56;1:8:-7.87;1:10:-3.65;1:12:-2.99;1:15:-6.69;1:16:-3.39",
        "smiles": "O=C(CO)N[C@@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteolin 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone; 7-O-beta-D-glucosyl-5,7,3',4'-tetrahydroxyflavone; Luteolin 7-O-beta-D-glucoside; Luteolin 7-O-glucoside; luteolin 7-O-beta-D-glucoside; luteolin 7-O-glucoside",
            "AraCyc: LUTEOLIN-7-O-BETA-D-GLUCOSIDE",
            "CornCyc: LUTEOLIN-7-O-BETA-D-GLUCOSIDE",
            "KEGG: C03951",
            "MetaCyc: LUTEOLIN-7-O-BETA-D-GLUCOSIDE",
            "PlantCyc: LUTEOLIN-7-O-BETA-D-GLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -306.0,
        "deltagerr": 3.24,
        "formula": "C21H20O11",
        "id": "cpd02453",
        "inchikey": "PEFNSGRTCBGNAN-QNDFHXLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Luteolin 7-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.30;1:25:12.44;1:26:8.72;1:29:14.42;1:30:13.23;1:31:15.03;1:32:11.88",
        "pkb": "1:10:-6.43;1:20:-4.40;1:25:-3.95;1:26:-6.72;1:29:-3.68;1:30:-3.65;1:31:-2.98;1:32:-6.32",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylglucosamine 4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosamine 4-sulfate; N-Acetylglucosamine 4-sulfate",
            "KEGG: C03953"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.13,
        "deltagerr": 1.75,
        "formula": "C8H14NO9S",
        "id": "cpd02454",
        "inchikey": "WHCJUIFHMJFEFZ-FMDGEEDCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetylglucosamine 4-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.53;1:11:14.63;1:12:12.84;1:14:-2.03;1:16:11.46",
        "pkb": "1:5:-4.54;1:8:-3.55;1:11:-2.98;1:16:-4.23;1:19:-1.39",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-2-acetamidofluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-2-acetamidofluorene; N-hydroxy-2-acetamidofluorene",
            "KEGG: C03954",
            "MetaCyc: N-HYDROXY-2-ACETAMIDOFLUORENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.27,
        "deltagerr": 2.92,
        "formula": "C15H13NO2",
        "id": "cpd02455",
        "inchikey": "SOKUIEGXJHVFDV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "N-Hydroxy-2-acetamidofluorene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:8.98;1:12:16.00",
        "pkb": "1:9:-5.43;1:11:-5.80",
        "smiles": "CC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Acetyl-N6-hydroxylysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Acetyl-N6-hydroxy-L-lysine; N6-Acetyl-N6-hydroxylysine; N6-acetyl-N6-hydroxy-L-lysine; N6-acetyl-N6-hydroxylysine",
            "KEGG: C03955",
            "MetaCyc: CPD-961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.24,
        "deltagerr": 1.3,
        "formula": "C8H16N2O4",
        "id": "cpd02456",
        "inchikey": "YXKGOSZASIKYPU-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "N6-Acetyl-N6-hydroxylysine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.23;1:13:8.38",
        "pkb": "1:12:9.56;1:13:-5.68;1:14:-7.07",
        "smiles": "CC(=O)N(O)CCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRH",
        "abstract_compound": null,
        "aliases": [
            "Name: Protirelin; TRH; Thyroliberin; Thyrotropin releasing hormone; Thyrotropin-releasing hormone",
            "KEGG: C03958"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 143.42,
        "deltagerr": 2.53,
        "formula": "C16H23N6O4",
        "id": "cpd02457",
        "inchikey": "XNSAINXGIQZQOO-SRVKXCTJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "TRH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.15;1:10:13.00;1:17:18.43;1:18:12.05;1:24:15.63",
        "pkb": "1:8:6.74;1:23:-3.85;1:26:-2.18",
        "smiles": "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "erythro-3-Hydroxy-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-L-aspartate; L-erythro-3-hydroxyaspartate; L-erythro-beta-hydroxyaspartate; erythro-3-Hydroxy-L-aspartate; erythro-3-Hydroxy-L-aspartic acid; erythro-3-Hydroxy-Ls-aspartate; erythro-3-Hydroxy-Ls-aspartic acid; erythro-3-hydroxy-L-aspartate; erythro-3-hydroxy-aspartic acid",
            "KEGG: C03961",
            "MetaCyc: CPD-655"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.53,
        "deltagerr": 0.4,
        "formula": "C4H6NO5",
        "id": "cpd02458",
        "inchikey": "YYLQUHNPNCGKJQ-NHYDCYSISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "erythro-3-Hydroxy-L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.57;1:6:3.36;1:10:13.72",
        "pkb": "1:8:9.08;1:10:-4.16",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Menthyl O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Menthyl O-beta-D-glucoside; (-)-menthyl O-beta-D-glucoside",
            "KEGG: C03962",
            "MetaCyc: CPD-1910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.33,
        "deltagerr": 1.82,
        "formula": "C16H30O6",
        "id": "cpd02459",
        "inchikey": "GZSDZJZIZBGBON-NZZARTGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "(-)-Menthyl O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:12.21;1:20:14.42;1:21:13.20;1:22:15.03",
        "pkb": "1:3:-4.08;1:12:-4.94;1:17:-3.95;1:20:-3.68;1:21:-3.65;1:22:-2.98",
        "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarsasapogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-5-beta-spirostan-3-beta-ol; (25S)-5beta-Spirostan-3beta-ol; Sarsasapogenin; sarsasopogenin",
            "KEGG: C03963",
            "MetaCyc: CPD-1946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.87,
        "deltagerr": 10.76,
        "formula": "C27H44O3",
        "id": "cpd02460",
        "inchikey": "GMBQZIIUCVWOCD-WWASVFFGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Sarsasapogenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:18.30",
        "pkb": "1:3:-4.92;1:5:-4.05;1:30:-1.36",
        "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-(4-Hydroxyphenyl)lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-(4-Hydroxyphenyl)lactate; (R)-3-(4-hydroxyphenyl)lactate; (R+)-3-(4-hydroxyphenyl)lactate; R(+)-4-hydroxyphenyllactate; R(+)-4-hydroxyphenyllactic acid",
            "AraCyc: CPD-2222",
            "CornCyc: CPD-2222",
            "KEGG: C03964",
            "MetaCyc: CPD-2222",
            "PlantCyc: CPD-2222"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.45,
        "deltagerr": 0.65,
        "formula": "C9H9O4",
        "id": "cpd02461",
        "inchikey": "JVGVDSSUAVXRDY-MRVPVSSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "(R)-3-(4-Hydroxyphenyl)lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.25;1:6:3.58;1:13:9.50",
        "pkb": "1:4:-3.83;1:13:-5.96",
        "smiles": "O=C([O-])[C@H](O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-20-Hydroxypregn-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-20-Hydroxypregn-4-en-3-one; 20alpha-Hydroxy-4-pregnen-3-one; 20alpha-Hydroxypregn-4-en-3-one; 20alpha-Hydroxyprogesterone",
            "KEGG: C03965; C04042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.56,
        "deltagerr": 6.88,
        "formula": "C21H32O2",
        "id": "cpd02462",
        "inchikey": "RWBRUCCWZPSBFC-HWSYHKBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "(S)-20-Hydroxypregn-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.52;1:23:19.00",
        "pkb": "1:21:-4.82;1:23:-1.05",
        "smiles": "CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Aminocyclopentanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Aminocyclopentanecarboxylate; 1-Aminocyclopentanecarboxylic acid; 1-amino-1-carboxycyclopentane; 1-aminocyclopentane-1-carboxylate; 1-aminocyclopentanecarboxylate; 1-aminocyclopentanecarboxylic acid; Cycloleucine; cycloleucin; cycloleucine",
            "KEGG: C03969",
            "MetaCyc: CPD-19526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.17,
        "deltagerr": 1.74,
        "formula": "C6H11NO2",
        "id": "cpd02463",
        "inchikey": "NILQLFBWTXNUOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "1-Aminocyclopentanecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.48",
        "pkb": "1:5:9.83",
        "smiles": "[NH3+]C1(C(=O)[O-])CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1F-alpha-D-Galactosylraffinose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1F-alpha-D-Galactosylraffinose; Lychnose",
            "KEGG: C08242",
            "MetaCyc: CPD-169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -694.61,
        "deltagerr": 5.75,
        "formula": "C24H42O21",
        "id": "cpd02464",
        "inchikey": "VGKIRQHUZIZMIP-XNSRJBNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "1F-alpha-D-Galactosylraffinose",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.63;1:15:13.37;1:18:12.05;1:24:13.74;1:26:12.39;1:31:14.08;1:39:12.77;1:42:14.50",
        "pkb": "1:10:-4.04;1:15:-3.69;1:18:-3.95;1:24:-3.68;1:26:-3.95;1:31:-3.68;1:39:-3.95;1:42:-3.68",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thdp",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate; (S)-2,3,4,5-tetrahydrodipicolinate; (S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate; 2,3,4,5-Tetrahydrodipicolinate; 2,3,4,5-tetrahydrodipicolinate; 2-3-4-5-Tetrahydrodipicolinate; L-2,3,4,5-Tetrahydrodipicolinate; L-2,3,4,5-tetrahydrodipicolinate; delta1-Piperidine-2,6-dicarboxylate; delta1-piperideine-2,6-dicarboxylate; tetrahydrodipicolinate; tetrahydropyridine-2,6-dicarboxylate",
            "AraCyc: DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE",
            "BiGG: thdp",
            "BrachyCyc: DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE",
            "KEGG: C03972",
            "MetaCyc: DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -67.93,
        "deltagerr": 0.98,
        "formula": "C7H7NO4",
        "id": "cpd02465",
        "inchikey": "CXMBCXQHOXUCEO-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "tetrahydrodipicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.28;1:11:4.03",
        "pkb": "1:2:-1.99",
        "smiles": "O=C([O-])C1=N[C@H](C(=O)[O-])CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoxanthopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4,7-dihydroxypteridine; 2-amino-4,7-dihydroxypteridine; Isoxanthopterin; isoxanthopterin",
            "KEGG: C03975",
            "MetaCyc: 2-AMINO-47-DIHYDROXYPTERIDINE; CPD-16488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.88,
        "deltagerr": 2.79,
        "formula": "C6H5N5O2",
        "id": "cpd02466",
        "inchikey": "GLKCOBIIZKYKFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Isoxanthopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:8.37;1:10:15.73;1:13:19.71",
        "pkb": "1:8:3.32;1:11:-9.45;1:13:-9.12",
        "smiles": "Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-3-deoxy-L-rhamnonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-L-rhamnonate; 2-dehydro-3,6-dideoxy-L-mannonate; 2-dehydro-3-deoxy-L-rhamnonate; 2-dehydro-3-deoxy-L-rhamnonic acid; 2-keto-3-deoxy-L-rhamnonate; KDR; Kdr; L-2-keto-3-deoxyrhamnonate; L-KDR; L-Kdr",
            "AraCyc: DEHYDRO-3-DEOXY-L-RHAMNONATE",
            "CornCyc: DEHYDRO-3-DEOXY-L-RHAMNONATE",
            "EcoCyc: DEHYDRO-3-DEOXY-L-RHAMNONATE",
            "KEGG: C03979",
            "MetaCyc: DEHYDRO-3-DEOXY-L-RHAMNONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.3,
        "deltagerr": 0.27,
        "formula": "C6H9O5",
        "id": "cpd02467",
        "inchikey": "FRIWJYNKZPJVRL-IUYQGCFVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "2-Dehydro-3-deoxy-L-rhamnonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.06;1:8:15.48;1:10:13.92",
        "pkb": "1:8:-3.02;1:9:-9.71;1:10:-3.23",
        "smiles": "C[C@H](O)[C@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxystreptamine 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxystreptamine 4-phosphate",
            "KEGG: C03980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.95,
        "deltagerr": 1.84,
        "formula": "C6H15N2O6P",
        "id": "cpd02468",
        "inchikey": "UBXDUQZBZKTGSW-FPRJBGLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "2-Deoxystreptamine 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:11:14.51;1:12:1.27;1:13:6.29",
        "pkb": "1:6:-3.63;1:8:9.54;1:11:-3.44;1:15:7.79",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "enol-Oxaloacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxybut-2-enedioic acid; 2-Hydroxyethylenedicarboxylate; 2-hydroxyethylenedicarboxylate; enol-Oxaloacetate; enol-Oxaloacetic acid; enol-oxaloacetate; enol-oxaloacetic acid",
            "AlgaGEM: S_2_45_Hydroxyethylenedicarboxylate_c",
            "AraGEM: S_2_45_Hydroxyethylenedicarboxylate_c",
            "EcoCyc: ENOL-OXALOACETATE",
            "KEGG: C03981",
            "MetaCyc: ENOL-OXALOACETATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -169.49,
        "deltagerr": 0.76,
        "formula": "C4H2O5",
        "id": "cpd02469",
        "inchikey": "UWYVPFMHMJIBHE-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "enol-Oxaloacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.59;1:6:2.71;1:8:3.71",
        "pkb": "1:4:-7.36",
        "smiles": "O=C([O-])/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylpropanal O-methyloxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylpropanal O-methyloxime; 2-methylpropanal O-methyloxime; IBME; Isobutyraldoxime O-methyl ether; isobutyraldoxime methyl ether",
            "KEGG: C03982",
            "MetaCyc: 2-METHYLPROPANAL-O-METHYLOXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.17,
        "deltagerr": 3.22,
        "formula": "C5H11NO",
        "id": "cpd02470",
        "inchikey": "BWDHKWDASNPZLC-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "2-Methylpropanal O-methyloxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:4.41",
        "smiles": "CO/N=C/C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linalool",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-Dimethylocta-1,6-dien-3-ol; Linalool",
            "KEGG: C03985"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.22,
        "deltagerr": 0.92,
        "formula": "C10H18O",
        "id": "cpd02471",
        "inchikey": "CDOSHBSSFJOMGT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Linalool",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.46",
        "pkb": "1:5:-1.29",
        "smiles": "C=CC(C)(O)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-4-methylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-4-methylanthranilate; 3-hydroxy-4-methylanthranilate; 3-hydroxy-4-methylanthranilic acid",
            "KEGG: C03986",
            "MetaCyc: CPD-403"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.45,
        "deltagerr": 1.11,
        "formula": "C8H8NO3",
        "id": "cpd02472",
        "inchikey": "OYZONAXDAWHDMN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-Hydroxy-4-methylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.75;1:8:2.20;1:11:10.70",
        "pkb": "1:6:5.07;1:11:-6.06",
        "smiles": "Cc1ccc(C(=O)[O-])c(N)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Iodo-4-hydroxyphenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Iodo-4-hydroxyphenylpyruvate",
            "KEGG: C03987"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.82,
        "deltagerr": 1.12,
        "formula": "C9H6IO4",
        "id": "cpd02473",
        "inchikey": "CDAHFUWPMGXLON-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "3-Iodo-4-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.37;1:9:15.97;1:13:2.01",
        "pkb": "1:6:-6.47;1:12:-9.76",
        "smiles": "O=C([O-])C(=O)Cc1ccc(O)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3F-alpha-D-Galactosylraffinose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3F-alpha-D-Galactosylraffinose; 3F-alpha-D-galactosylraffinose; Isolychnose; alpha-D-Gal-(1->6)-alpha-D-Glc-(1->2)-beta-D-Fru-(1&harr,3)-alpha-D-Gal; isolychnose",
            "KEGG: C03989",
            "MetaCyc: CPD-16418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -285.44,
        "deltagerr": 1.2,
        "formula": "C24H42O21",
        "id": "cpd02474",
        "inchikey": "ZJTKROCMWYBRPX-DFMCVVGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "3F-alpha-D-Galactosylraffinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.92;1:20:11.75;1:24:12.19;1:27:13.30;1:30:13.75;1:32:14.85;1:40:12.54;1:43:14.19",
        "pkb": "1:12:-3.69;1:20:-3.95;1:24:-3.95;1:27:-3.68;1:30:-3.68;1:32:-3.65;1:40:-3.95;1:43:-3.68",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lithocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha-hydroxy-5-beta-cholan-24-oate; 3-alpha-hydroxy-5-beta-cholanate; 3-alpha-hydroxycholanic acid; 3-hydroxycholan-24-oic acid; 3alpha-Hydroxy-5beta-cholanate; 3alpha-Hydroxy-5beta-cholanic acid; 5-beta-cholanic acid-3-alpha-ol; Lithocholate; Lithocholic acid; lithocholate; lithocolic acid",
            "KEGG: C03990",
            "MetaCyc: CPD-7235"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.31,
        "deltagerr": 7.19,
        "formula": "C24H39O3",
        "id": "cpd02475",
        "inchikey": "SMEROWZSTRWXGI-HVATVPOCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Lithocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:18.30;1:26:4.79",
        "pkb": "1:16:-1.36",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(beta-D-Glucosyloxy)benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(beta-D-Glucosyloxy)benzoate; 4-(beta-D-glucosyloxy)benzoate; 4-Hydroxybenzoate-O-glucoside",
            "KEGG: C03993",
            "MetaCyc: CPD-453"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.29,
        "deltagerr": 1.06,
        "formula": "C13H15O8",
        "id": "cpd02476",
        "inchikey": "XSSDYIMYZONMBL-BZNQNGANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "4-(beta-D-Glucosyloxy)benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.20;1:10:14.42;1:14:13.20;1:15:15.03;1:20:4.32",
        "pkb": "1:3:-4.30;1:4:-5.37;1:6:-3.95;1:10:-3.68;1:14:-3.65;1:15:-2.98",
        "smiles": "O=C([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymethylphenylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxymethylphenylhydrazine; 4-hydroxymethylphenylhydrazine",
            "KEGG: C03994",
            "MetaCyc: 4-HYDROXYMETHYLPHENYLHYDRAZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.28,
        "deltagerr": 1.05,
        "formula": "C7H10N2O",
        "id": "cpd02477",
        "inchikey": "BBJOGQWGYPHPCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "4-Hydroxymethylphenylhydrazine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.13",
        "pkb": "1:8:-2.74;1:9:-2.93;1:10:5.11",
        "smiles": "NNc1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Nitrophenyl-3-ketovalidamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitrophenyl-3-ketovalidamine; 4-nitrophenyl-3-ketovalidamine; N-(4-Nitrophenyl)-3-ketovalidamine; N-(4-nitrophenyl)-3-ketovalidamine; p-Nitrophenyl-3-ketovalidamine; p-nitrophenyl-3-ketovalidamine",
            "KEGG: C03995",
            "MetaCyc: 4-NITROPHENYL-3-KETOVALIDAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16N2O6",
        "id": "cpd02478",
        "inchikey": "JYWZXKMMEIJNKK-KZNFKZEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "p-Nitrophenyl-3-ketovalidamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.26;1:8:12.55;1:10:13.29;1:12:15.47",
        "pkb": "1:7:1.64;1:8:-3.79;1:9:-9.10;1:10:-3.67;1:12:-2.64",
        "smiles": "O=C1C(O)C(Nc2ccc([N+](=O)[O-])cc2)C[C@H](CO)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-O-beta-D-Glucosylpyridoxine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-O-beta-D-Glucosylpyridoxine; 5'-O-beta-D-glucosylpyridoxine",
            "KEGG: C03996",
            "MetaCyc: CPD-455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.73,
        "deltagerr": 0.99,
        "formula": "C14H21NO8",
        "id": "cpd02479",
        "inchikey": "MDLTWTOQCHCLSZ-RGCYKPLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "5'-O-beta-D-Glucosylpyridoxine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.40;1:11:14.76;1:18:12.21;1:21:13.19;1:22:14.29;1:23:15.24",
        "pkb": "1:7:-4.85;1:8:5.58;1:10:-5.11;1:11:-3.04;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxymethyldeoxycytidylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate; 2'-deoxy-5-hydroxymethylcytidine 5'-phosphate; 2'-deoxy-5-hydroxymethylcytidine-5'-phosphate; 5-Hydroxymethyldeoxycytidylate; 5-Hydroxymethyldeoxycytidylic acid; 5-hydroxymethyldeoxycytidylate",
            "KEGG: C03997",
            "MetaCyc: DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -186.74,
        "deltagerr": 0.99,
        "formula": "C10H14N3O8P",
        "id": "cpd02480",
        "inchikey": "BTIWPBKNTZFNRI-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "5-Hydroxymethyldeoxycytidylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.95;1:10:1.16;1:12:6.26;1:20:19.21;1:22:15.02",
        "pkb": "1:2:-4.78;1:7:-3.24;1:15:4.03;1:22:-2.81",
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylguanosine 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methylguanosine 5'-phosphate; 7-methylguanosine-5'-phosphate; N7-Methyl-GMP; N7-methyl-GMP; N7-methyl-guanosine-5'-phosphate; N7-methyl-guanosine-phosphate; N7-methylguanosine 5'-phosphate",
            "AraCyc: 7-METHYLGUANOSINE-5-PHOSPHATE",
            "BrachyCyc: 7-METHYLGUANOSINE-5-PHOSPHATE",
            "KEGG: C03998",
            "MetaCyc: 7-METHYLGUANOSINE-5-PHOSPHATE",
            "SoyCyc: 7-METHYLGUANOSINE-5-PHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -302.62,
        "deltagerr": 2.64,
        "formula": "C11H15N5O8P",
        "id": "cpd02481",
        "inchikey": "AOKQNZVJJXPUQA-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "7-Methylguanosine 5'-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.76;1:18:12.45;1:20:13.98;1:23:1.28;1:24:6.25",
        "pkb": "1:4:0.27;1:10:-4.44;1:15:-5.47;1:18:-3.85;1:20:-3.67",
        "smiles": "C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl 2-methyl-3-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-oxo-butanoic acid benzyl ester; Benzyl 2-methyl-3-oxobutanoate; benzyl-2-methyl-3-oxobutanoate",
            "KEGG: C04000",
            "MetaCyc: BENZYL-2-METHYL-3-OXOBUTANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.57,
        "deltagerr": 0.86,
        "formula": "C12H14O3",
        "id": "cpd02482",
        "inchikey": "OKNHVWOSKITDKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Benzyl 2-methyl-3-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.98",
        "pkb": "1:11:-7.01;1:15:-7.91",
        "smiles": "CC(=O)C(C)C(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b124tc",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1,2,4-But-1-enetricarboxylic acid; (Z)-1,2,4-but-1-enetricarboxylic acid; (Z)-But-1-ene-1,2,4-tricarboxylate; (Z)-but-1-ene-1,2,4-tricarboxylate; 3-carboxyhex-2-enedioate; Homo-cis-aconitate; cis-Homoaconitate; cis-homoaconitate; homo-cis-aconitate",
            "BiGG: b124tc; hacon_C; hacon_T",
            "KEGG: C04002",
            "MetaCyc: HOMO-CIS-ACONITATE",
            "iAF692: hacon-C"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -171.39,
        "deltagerr": 0.58,
        "formula": "C7H5O6",
        "id": "cpd02483",
        "inchikey": "BJYPZFUWWJSAKC-ARJAWSKDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "cis-Homoaconitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.10;1:11:5.48;1:13:3.89",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(/CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mi3p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-L-myo-inositol-1-p; 1D-myo-Inositol 3-monophosphate; 1D-myo-Inositol 3-phosphate; 1D-myo-inositol (3)-monophosphate; 1D-myo-inositol 3-monophosphate; 1D-myo-inositol 3-phosphate; 1L-myo-Inositol 1-phosphate; 1L-myo-inositol 1-phosphate; D-myo-Inositol 3-monophosphate; D-myo-Inositol 3-phosphate; D-myo-inositol (3)-monophosphate; Inositol 3-monophosphate; Inositol 3-phosphate; Ins(3)P; Ins(3)P1; Ins3P; L-myo-Inositol 1-phosphate; L-myo-inositol 1-phosphate; inositol 1-phosphate; myo-Inositol 3-monophosphate; myo-Inositol 3-phosphate; myo-inositol 1-monophosphate; myo-inositol 1-phosphate; myo-inositol phosphate",
            "AraCyc: 1-L-MYO-INOSITOL-1-P",
            "BiGG: mi3p__D",
            "BrachyCyc: 1-L-MYO-INOSITOL-1-P",
            "KEGG: C04006",
            "MetaCyc: 1-L-MYO-INOSITOL-1-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -329.32,
        "deltagerr": 1.77,
        "formula": "C6H11O9P",
        "id": "cpd02484",
        "inchikey": "INAPMGSXUVUWAF-PTQMNWPWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Inositol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.19;1:10:12.37;1:12:13.01;1:14:14.56;1:15:15.37;1:16:13.73",
        "pkb": "1:10:-3.67;1:12:-3.67;1:14:-3.65;1:15:-3.65;1:16:-3.65",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavanone 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavanone 7-O-beta-D-glucoside; Flavanone 7-O-glucoside",
            "KEGG: C04007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.8,
        "deltagerr": 1.78,
        "formula": "C21H22O8",
        "id": "cpd02485",
        "inchikey": "HPMCYOSTTZQBAP-UZQFATADSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Flavanone 7-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.63;1:24:12.20;1:27:14.38;1:28:13.19;1:29:14.94",
        "pkb": "1:3:-4.90;1:13:-5.54;1:19:-4.21;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "O=C1CC(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein phospho-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: GLYCOPROTEIN-PHOSPHO-D-MANNOSE; Glycoprotein phospho-D-mannose; glycoprotein-phospho-D-mannose",
            "KEGG: C04010",
            "MetaCyc: GLYCOPROTEIN-PHOSPHO-D-MANNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O9PR",
        "id": "cpd02486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 982.0,
        "name": "Glycoprotein phospho-D-mannose",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.22;1:4:6.25;1:11:13.23;1:14:14.74;1:16:12.25",
        "pkb": "1:9:-4.86;1:11:-3.65;1:14:-3.68;1:15:-4.06;1:16:-3.92",
        "smiles": "*O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-4-O-acetylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N,4-O-Diacetylneuraminate; N-Acetyl-4-O-acetylneuraminate; N-acetyl-4-O-acetylneuraminate",
            "KEGG: C04015",
            "MetaCyc: CPD-414"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -363.85,
        "deltagerr": 1.58,
        "formula": "C13H20NO10",
        "id": "cpd02487",
        "inchikey": "LVBIMVQYUKOENY-FODKYPIKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "N-Acetyl-4-O-acetylneuraminate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.62;1:9:13.21;1:14:11.10;1:16:14.29;1:19:2.97;1:21:15.73",
        "pkb": "1:3:-4.58;1:9:-3.63;1:14:-5.17;1:16:-3.52;1:18:-1.34;1:21:-2.97",
        "smiles": "CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)[O-])O[C@H]1C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-7-O-acetylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-acetyl-N-acetylneuraminate; N,7-O-Diacetylneuraminate; N-Acetyl-7-O-acetylneuraminate; N-acetyl-7-O-acetylneuraminate",
            "KEGG: C04016",
            "MetaCyc: CPD-1803"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -363.85,
        "deltagerr": 1.58,
        "formula": "C13H20NO10",
        "id": "cpd02488",
        "inchikey": "DUOKWMWKFGDUDQ-GRRZBWEESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "N-Acetyl-7-O-acetylneuraminate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.79;1:11:14.44;1:14:11.11;1:16:13.43;1:19:2.97;1:21:15.56",
        "pkb": "1:3:-4.58;1:11:-3.10;1:14:-5.17;1:16:-3.53;1:18:-1.34;1:21:-2.97",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@H](OC(C)=O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-9-O-acetylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N,9-O-Diacetylneuraminate; N-Acetyl-9-O-acetylneuraminate; N-acetyl-9-O-acetylneuraminate",
            "KEGG: C04017",
            "MetaCyc: N-ACETYL-9-O-ACETYLNEURAMINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -363.85,
        "deltagerr": 1.58,
        "formula": "C13H20NO10",
        "id": "cpd02489",
        "inchikey": "NYWZBRWKDRMPAS-GYQVTDHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "N-Acetyl-9-O-acetylneuraminate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.63;1:9:13.21;1:11:14.71;1:14:11.11;1:16:14.13;1:19:2.84",
        "pkb": "1:3:-4.58;1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.53;1:18:-1.34",
        "smiles": "CC(=O)N[C@@H]1C(O)C[C@@](O)(C(=O)[O-])OC1[C@@H](O)C(O)COC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lysopine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-N(2)-(1-carboxyethyl)-L-lysine; D-Lysopine; D-lysopine; Lysopine; N2-(D-1-Carboxyethyl)-L-lysine; N2-(D-1-carboxyethyl)-L-lysine",
            "KEGG: C04020",
            "MetaCyc: CPD-306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.4,
        "deltagerr": 1.16,
        "formula": "C9H18N2O4",
        "id": "cpd02490",
        "inchikey": "ZZYYVZYAZCMNPG-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Lysopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.90;1:13:3.61",
        "pkb": "1:1:10.44;1:10:9.82",
        "smiles": "C[C@@H]([NH2+][C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMSP",
        "abstract_compound": null,
        "aliases": [
            "Name: DMPT; DMSP; Dimethylpropiothetin; S,S-Dimethyl-beta-propiothetin; S,S-dimethyl-beta-propiothetin; S-Dimethylsulfonium propionic acid; S-dimethylsulfonium propionic acid; dimethylpropiothetin; dimethylsulfoniopropanoate; dimethylsulfoniopropionate",
            "AraCyc: SS-DIMETHYL-BETA-PROPIOTHETIN",
            "CornCyc: SS-DIMETHYL-BETA-PROPIOTHETIN",
            "EcoCyc: SS-DIMETHYL-BETA-PROPIOTHETIN",
            "KEGG: C04022",
            "MetaCyc: SS-DIMETHYL-BETA-PROPIOTHETIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.26,
        "deltagerr": 2.07,
        "formula": "C5H10O2S",
        "id": "cpd02491",
        "inchikey": "DFPOZTRSOAQFIK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "DMSP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:4.28",
        "pkb": "",
        "smiles": "C[S+](C)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavosativaside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-O-Glucosylvitexin; Flavosativaside; Vitexin 2''-O-beta-D-glucoside; vitexin 2''-O-beta-D-glucoside",
            "KEGG: C04024",
            "MetaCyc: VITEXIN-2-O-BETA-D-GLUCOSIDE",
            "PlantCyc: VITEXIN-2-O-BETA-D-GLUCOSIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -432.58,
        "deltagerr": 4.41,
        "formula": "C27H29O15",
        "id": "cpd02492",
        "inchikey": "FYTOTHFWELWOCG-OAFKVUNRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Flavosativaside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.84;1:10:12.73;1:29:8.00;1:30:6.17;1:31:8.82;1:40:13.30;1:41:14.12;1:42:12.10",
        "pkb": "1:9:-3.65;1:10:-3.66;1:29:-6.38;1:30:-7.79;1:31:-6.39;1:40:-3.65;1:41:-3.68;1:42:-3.95",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dhba",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,3-Dihydroxybenzoyl)adenylate; (2,3-dihydroxybenzoyl)adenylate; 2,3-dihydroxybenzoyl adenylate; 2,3-dihydroxybenzoyl-AMP",
            "BiGG: 23dhba",
            "EcoCyc: CPD-62",
            "KEGG: C04030",
            "MaizeCyc: CPD-62",
            "MetaCyc: CPD-62"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -336.06,
        "deltagerr": 3.27,
        "formula": "C17H17N5O10P",
        "id": "cpd02494",
        "inchikey": "ULPVJDOMCRTJSN-RVXWVPLUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "(2,3-Dihydroxybenzoyl)adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.93;1:18:14.01;1:22:0.78;1:32:12.29;1:33:9.25",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-3.85;1:15:3.94;1:18:-3.67;1:32:-4.62;1:33:-5.84",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,6,8-Naphthalenetetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,6,8-Naphthalenetetrol; 1,3,6,8-Tetrahydroxynaphthalene; 1,3,6,8-naphthalenetetrol; 1,3,6,8-tetrahydroxynaphthalene; THN",
            "KEGG: C04033",
            "MetaCyc: TETRAHYD-CPD",
            "PoplarCyc: TETRAHYD-CPD",
            "SoyCyc: TETRAHYD-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.9,
        "deltagerr": 2.67,
        "formula": "C10H8O4",
        "id": "cpd02495",
        "inchikey": "BCMKHWMDTMUUSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "1,3,6,8-Naphthalenetetrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.45;1:12:10.89;1:13:10.17;1:14:9.24",
        "pkb": "1:10:-5.84;1:12:-5.84;1:13:-5.69;1:14:-5.69",
        "smiles": "Oc1cc(O)c2c(O)cc(O)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Palmitoylglycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-sn-glycero-3-phosphate; 1-Palmitoylglycerol 3-phosphate; 1-palmitoyl-sn-glycerol 3-phosphate; 1-palmitoylglycerol 3-phosphate",
            "AraCyc: 1-PALMITOYLGLYCEROL-3-PHOSPHATE",
            "ChlamyCyc: 1-PALMITOYLGLYCEROL-3-PHOSPHATE",
            "CornCyc: 1-PALMITOYLGLYCEROL-3-PHOSPHATE",
            "KEGG: C04036",
            "MetaCyc: 1-PALMITOYLGLYCEROL-3-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 30.81,
        "deltagerr": 1.41,
        "formula": "C19H37O7P",
        "id": "cpd02496",
        "inchikey": "YNDYKPRNFWPPFU-GOSISDBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "1-Palmitoylglycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:13.68;1:21:1.51;1:23:6.53",
        "pkb": "1:14:-7.04;1:18:-3.40",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galacturonate 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phospho-alpha-D-galacturonate; 1-phospho-alpha-D-galacturonate; D-Galacturonate 1-phosphate; D-galacturonate 1-phosphate; D-galacturonate-1-P; alpha-D-galacturonate 1-phosphate; galacturonate-1-P; galacturonate-1-phosphate",
            "AraCyc: CPD-501",
            "KEGG: C04037",
            "MetaCyc: CPD-501",
            "PlantCyc: CPD-501",
            "SoyCyc: CPD-501"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -383.8,
        "deltagerr": 0.34,
        "formula": "C6H8O10P",
        "id": "cpd02497",
        "inchikey": "AIQDYKMWENWVQJ-DTEWXJGMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "D-Galacturonate 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.81;1:7:12.24;1:11:14.76;1:12:1.15;1:13:6.31;1:15:13.28;1:16:3.31",
        "pkb": "1:2:-4.45;1:7:-3.96;1:11:-3.69;1:15:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dhmb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxy-3-methylbutanoate; 2,3-Dihydroxy-isovalerate; 2,3-Dihydroxy-isovaleric acid; R-2-3-Dihydroxy-3-methylbutanoate",
            "AlgaGEM: S_2_44_3_45_Dihydroxy_45_3_45_methylbutanoate_c",
            "AraGEM: S_2_44_3_45_Dihydroxy_45_3_45_methylbutanoate_c",
            "BiGG: 23dhmb",
            "KEGG: C04039",
            "Maize_C4GEM: S_2_44_3_45_Dihydroxy_45_3_45_methylbutanoate_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.32,
        "deltagerr": 0.38,
        "formula": "C5H9O4",
        "id": "cpd02498",
        "inchikey": "JTEYKUFKXGDTEU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "2,3-Dihydroxy-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.14;1:7:15.19;1:8:3.80",
        "pkb": "1:4:-4.27;1:7:-3.21",
        "smiles": "CC(C)(O)C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20alpha-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "BiGG: aprgstrn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H32O2",
        "id": "cpd02499",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "20alpha-Hydroxyprogesterone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "34dhpac",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphenylacetaldehyde; 3,4-dihydroxyphenylacetaldehyde; Protocatechuatealdehyde; protocatechuatealdehyde",
            "AraCyc: 34-DIHYDROXYPHENYLACETALDEHYDE",
            "BiGG: 34dhpac",
            "BrachyCyc: 34-DIHYDROXYPHENYLACETALDEHYDE",
            "KEGG: C04043",
            "MetaCyc: 34-DIHYDROXYPHENYLACETALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.03,
        "deltagerr": 1.05,
        "formula": "C8H8O3",
        "id": "cpd02500",
        "inchikey": "IADQVXRMSNIUEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Protocatechuatealdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.53;1:9:9.27;1:10:12.72",
        "pkb": "1:9:-6.30;1:10:-6.29;1:11:-7.05",
        "smiles": "O=CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhpppn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-DHP; 2,3-Dihydroxyphenylpropanoate; 3-(2,3-Dihydroxyphenyl)propanoate; 3-(2,3-dihydroxyphenyl)propanoate; 3-(2,3-dihydroxyphenyl)propionate; 3-(2,3-dihydroxyphenyl)propionic acid; 3-(2,3-hihydroxyphenyl)propanoate; 3-carboxyethylcatechol",
            "BiGG: dhpppn",
            "EcoCyc: 2-3-DIHYDROXYPHENYL-PROPIONATE",
            "KEGG: C04044",
            "MetaCyc: 2-3-DIHYDROXYPHENYL-PROPIONATE",
            "iAF1260: dhpppn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.35,
        "deltagerr": 1.04,
        "formula": "C9H9O4",
        "id": "cpd02501",
        "inchikey": "QZDSXQJWBGMRLU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "2,3-Dihydroxyphenylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.23;1:10:12.69;1:12:3.84",
        "pkb": "1:6:-6.33;1:10:-6.29",
        "smiles": "O=C([O-])CCc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,4-Dihydroxyphenyl)pyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphenylpyruvate; 3,4-dihydroxyphenylpyruvate; 3-(3,4-Dihydroxyphenyl)pyruvate; 3-(3,4-dihydroxyphenyl)-2-oxo-propanoic acid; 3-(3,4-dihydroxyphenyl)pyruvate",
            "AraCyc: 34-DIHYDROXYPHENYLPYRUVATE",
            "BrachyCyc: 34-DIHYDROXYPHENYLPYRUVATE",
            "CornCyc: 34-DIHYDROXYPHENYLPYRUVATE",
            "KEGG: C04045",
            "MetaCyc: 34-DIHYDROXYPHENYLPYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -107.52,
        "deltagerr": 1.06,
        "formula": "C9H7O5",
        "id": "cpd02502",
        "inchikey": "LQQFFJFGLSKYIR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "3-(3,4-Dihydroxyphenyl)pyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.72;1:8:9.27;1:9:16.57;1:12:2.61",
        "pkb": "1:7:-6.29;1:8:-6.30;1:13:-9.76",
        "smiles": "O=C([O-])C(=O)Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hibutcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-HYDROXY-ISOBUTYRYL-COA; 3-Hydroxy-2-methylpropanoyl-CoA; 3-Hydroxy-2-methylpropionyl-CoA; 3-Hydroxyisobutyryl coenzyme A; 3-Hydroxyisobutyryl-CoA; 3-hydroxy-isobutyryl-CoA; M_3_Hydroxy_isobutyryl_CoA",
            "AraCyc: 3-HYDROXY-ISOBUTYRYL-COA",
            "BiGG: 3hibutcoa",
            "BrachyCyc: 3-HYDROXY-ISOBUTYRYL-COA",
            "KEGG: C04047",
            "MetaCyc: 3-HYDROXY-ISOBUTYRYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -436.8,
        "deltagerr": 1.88,
        "formula": "C25H38N7O18P3S",
        "id": "cpd02503",
        "inchikey": "WWEOGFZEFHPUAM-MIZDRFBCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "3-Hydroxyisobutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-4-methyl-2-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-4-methyl-2-oxoadipate",
            "KEGG: C04049"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -148.46,
        "deltagerr": 0.43,
        "formula": "C7H8O6",
        "id": "cpd02504",
        "inchikey": "VSMPEEWSBJTSLD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "4-Hydroxy-4-methyl-2-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.90;1:10:3.98;1:12:2.83",
        "pkb": "1:5:-2.98;1:9:-9.72",
        "smiles": "CC(O)(CC(=O)[O-])CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyaminoquinoline N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyaminoquinoline N-oxide; 4-hydroxyaminoquinoline-N-oxide",
            "KEGG: C04050",
            "MetaCyc: 4-HYDROXYAMINOQUINOLINE-N-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.63,
        "deltagerr": 2.0,
        "formula": "C9H8N2O2",
        "id": "cpd02505",
        "inchikey": "XGXCMUKDRZHNCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "4-Hydroxyaminoquinoline N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.14",
        "pkb": "1:8:-0.56;1:11:3.66;1:13:-2.74",
        "smiles": "[O-][n+]1ccc(NO)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Amino-4-imidazolecarboxyamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-imidazole-4-carboxamide, 5-amino-; 4-amino-5-carbamoylimidazole; 4-amino-5-imidazolecarboxamide; 5(4)-amino-4(5)-imidazolecarboxamide; 5-Amino-4-imidazolecarboxyamide; 5-amino-4-imidazolecarboxyamide; 5-aminoimidazole-4-carboxamide",
            "AlgaGEM: S_5_45_Amino_45_4_45_imidazolecarboxyamide_c",
            "AraCyc: CPD-3762",
            "KEGG: C04051",
            "MetaCyc: CPD-3762",
            "PlantCyc: CPD-3762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.28,
        "deltagerr": 1.47,
        "formula": "C4H6N4O",
        "id": "cpd02506",
        "inchikey": "PYNDTGFTPOZGRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "5-Amino-4-imidazolecarboxyamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:11.22;1:7:15.91",
        "pkb": "1:3:5.27;1:8:-3.61;1:9:-7.36",
        "smiles": "NC(=O)C1N=CN=C1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Carboxy-2-oxohept-3-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,5R)-5-carboxy-2-oxohept-3-enedioate; 1-oxopent-3-ene-1,4,5-tricarboxylate; 5-Carboxy-2-oxohept-3-enedioate; 5-Oxopent-3-ene-1,2,5-tricarboxylate; 5-carboxy-2-oxohept-3-enedioate; 5-carboxy-2-oxohex-3-ene-1,6-dioate; 5-oxopent-3-ene-1,2,5-tricarboxylate; OPET",
            "BiGG: 5cohe",
            "KEGG: C04052",
            "MetaCyc: CPD-785",
            "iMA945: 5c2oh3e",
            "iRR1083: 5cohe"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -199.4,
        "deltagerr": 0.7,
        "formula": "C8H5O7",
        "id": "cpd02507",
        "inchikey": "WHGVLEMQINVDLH-QPHDTYRISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5-Carboxy-2-oxohept-3-enedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.67;1:10:5.19;1:14:2.52",
        "pkb": "",
        "smiles": "O=C([O-])C[C@H](/C=C/C(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5dh4dglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid; (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid; 4-Deoxy-L-threo-5-hexosulose uronate; 4-deoxy-L-threo-5-hexosulose-uronate; 4-deoxy-L-threo-5-hexosulose-uronic acid; 4-deoxy-L-threo-hex-4-enopyranuronate; 4-deoxy-beta-L-threo-hex-4-enopyranuronose; 5-Dehydro-4-deoxy-D-glucuronate",
            "BiGG: 5dh4dglcn",
            "KEGG: C04053",
            "MetaCyc: CPD-13122",
            "iRR1083: dt5hsu",
            "iRS1563: M_C04053_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.33,
        "deltagerr": 0.76,
        "formula": "C6H7O6",
        "id": "cpd02508",
        "inchikey": "IAKKJSVSFCTLRY-BAKTXGBYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "5-Dehydro-4-deoxy-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.74;1:10:14.73;1:11:12.56",
        "pkb": "1:7:-9.72;1:10:-3.31;1:11:-3.86;1:12:-7.63",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](O)C(O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxybenzimidazolylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxybenzimidazolylcob(I)amide; 5-Hydroxybenzimidazolylcobamide; 5-hydroxybenzimidazolyl cobamide; 5-hydroxybenzimidazolylcob(I)amide; 5-hydroxybenzimidazolylcobamide; Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-cobamide; cobalamin-HBI",
            "KEGG: C04054",
            "MetaCyc: CPD-7162"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H84CoN13O15P",
        "id": "cpd02509",
        "inchikey": "CZOAGDFHXVBGHF-NCVPRIERSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1306.0,
        "name": "5-Hydroxybenzimidazolylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:57:9.31;1:71:12.59;1:85:14.60;1:88:1.82",
        "pkb": "1:2:7.09;1:4:7.95;1:5:8.70;1:6:5.83;1:57:-5.55;1:71:-3.87;1:85:-2.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(O)ccc96)[Co-4]753[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E)-Octadecadienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E)-Octadecadienoic acid; 9,11-linoleic acid; 9-cis,11-trans-Octadecadienoate; 9-cis,11-trans-octadecadienoate; 9Z,11E-CLA (conjugated linoleic acid); bovinic acid; rumenic acid",
            "KEGG: C04056",
            "MetaCyc: 9-CIS11-TRANS-OCTADECADIENOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.24,
        "deltagerr": 1.49,
        "formula": "C18H31O2",
        "id": "cpd02510",
        "inchikey": "JBYXPOFIGCOSSB-GOJKSUSPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "(9Z,11E)-Octadecadienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CCCCCC/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ap5a",
        "abstract_compound": null,
        "aliases": [
            "Name: 5',5'''-diadenosine pentaphosphate; Ap5A; Bis(5'-adenosyl) pentaphosphate; P(1),P(5)-di(adenosine-5'-)pentaphosphate; P1,P5-Bis(5'-adenosyl) pentaphosphate; P1,P5-Bis(5'-adenosyl)pentaphosphate; P1,P5-bis(5'-adenosyl) pentaphosphate; P1,P5-di(adenosine-5')-pentaphosphate; bis(5'-adenosyl) pentaphosphate",
            "AraCyc: CPD0-1137",
            "BiGG: ap5a",
            "EcoCyc: CPD0-1137",
            "KEGG: C04058",
            "MetaCyc: CPD0-1137"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -1073.7,
        "deltagerr": 6.09,
        "formula": "C20H24N10O22P5",
        "id": "cpd02511",
        "inchikey": "OIMACDRJUANHTJ-XPWFQUROSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 911.0,
        "name": "Bis(5'-adenosyl) pentaphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:2.84;1:26:0.23;1:30:2.18;1:34:0.41;1:38:3.34",
        "pkb": "1:6:-3.39;1:15:4.97;1:56:4.00",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 1,3-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,3-bisphosphate; 1D-myo-inositol (1,3)-bisphosphate; D-myo-Inositol 1,3-bisphosphate; D-myo-inositol (1,3)-bisphosphate; I(1,3)P2; Inositol 1,3-bisphosphate; Ins(1,3)P2; inositol (1,3)-bisphosphate; myo-Inositol 1,3-bisphosphate; myo-inositol (1,3)-bisphosphate",
            "BiGG: mi13p",
            "KEGG: C04062",
            "MetaCyc: D-MYO-INOSITOL-13-BISPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd02512",
        "inchikey": "PUVHMWJJTITUGO-FICORBCRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Inositol 1,3-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.86;1:4:1.46;1:10:12.47;1:12:13.12;1:15:14.90;1:16:13.76;1:18:5.89;1:19:6.50",
        "pkb": "1:10:-3.69;1:12:-3.67;1:15:-3.65;1:16:-3.67",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 3,4-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,3,4,5)-tetrahydroxy-6-phosphonooxy-cyclohexoxy)phosphonic acid; (2,3,4,5)-tetrahydroxy-6-phosphooxy-cyclohexoxy)phosphonic acid; 1D-myo-Inositol 3,4-bisphosphate; 1D-myo-inositol (3,4)-bisphosphate; D-myo-Inositol 3,4-bisphosphate; D-myo-inositol (3,4)-bisphosphate; I(3,4)P2; Inositol 3,4-bisphosphate; Ins(3,4)P2; inositol (3,4)-bisphosphate",
            "AraCyc: D-MYO-INOSITOL-34-BISPHOSPHATE",
            "BiGG: mi34p",
            "BrachyCyc: D-MYO-INOSITOL-34-BISPHOSPHATE",
            "KEGG: C04063",
            "MetaCyc: D-MYO-INOSITOL-34-BISPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd02513",
        "inchikey": "MCKAJXMRULSUKI-CNWJWELYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Inositol 3,4-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.66;1:4:1.29;1:12:12.47;1:14:13.19;1:16:14.12;1:17:15.17;1:18:5.72;1:19:6.35",
        "pkb": "1:12:-3.67;1:14:-3.67;1:16:-3.65;1:17:-3.65",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-myo-Inositol 4,5-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-D-myo-inositol (4,5)-bisphosphate; D-myo-Inositol 4,5-bisphosphate; D-myo-inositol (4,5)-bisphosphate; I(4,5)P2; Ins(4,5)P2",
            "AraCyc: CPD-193",
            "CornCyc: CPD-193",
            "KEGG: C04064",
            "MaizeCyc: CPD-193",
            "MetaCyc: CPD-193"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd02514",
        "inchikey": "MCKAJXMRULSUKI-UZAAGFTCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "D-myo-Inositol 4,5-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.66;1:4:1.29;1:12:12.47;1:14:13.19;1:16:14.12;1:17:15.17;1:18:5.72;1:19:6.35",
        "pkb": "1:12:-3.67;1:14:-3.67;1:16:-3.65;1:17:-3.65",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyl oxalpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester; Diethyl 2-methyl-3-oxosuccinate; Diethyl oxalpropionate; diethyl-2-methyl-3-oxosuccinate",
            "KEGG: C04067",
            "MetaCyc: DIETHYL-2-METHYL-3-OXOSUCCINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.28,
        "deltagerr": 1.39,
        "formula": "C9H14O5",
        "id": "cpd02515",
        "inchikey": "OQOCQBJWOCRPQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Diethyl oxalpropionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.94",
        "pkb": "1:11:-7.07;1:13:-7.98",
        "smiles": "CCOC(=O)C(=O)C(C)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-D-xylosylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-D-xylosylglucoside",
            "KEGG: C04068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -306.6,
        "deltagerr": 4.08,
        "formula": "C26H28O12",
        "id": "cpd02516",
        "inchikey": "QBUWNMMELNULIT-UBXNXWJWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "Flavonol 3-O-D-xylosylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:11.92;1:27:13.06;1:28:14.51;1:34:12.46;1:37:13.59;1:38:15.08",
        "pkb": "1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-4.92;1:32:-4.05;1:34:-3.95;1:37:-3.67;1:38:-3.53",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-D-xylosylglycoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-D-xylosylglycoside; Flavonol 3-O-[D-xylosyl-(1->2)-beta-D-glycoside]; Flavonol 3-[beta-D-xylosyl-(1->2)-beta-D-glycoside]",
            "KEGG: C04069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -306.6,
        "deltagerr": 4.08,
        "formula": "C26H28O12",
        "id": "cpd02517",
        "inchikey": "KSXCVPLBQGWZKZ-PTMRMJEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "Flavonol 3-O-D-xylosylglycoside",
        "notes": [
            "GC"
        ],
        "pka": "1:15:15.12;1:16:12.12;1:17:13.39;1:19:12.75;1:20:14.59;1:21:14.04",
        "pkb": "1:1:-4.68;1:9:-4.07;1:15:-2.98;1:16:-3.65;1:17:-3.69;1:19:-3.95;1:20:-3.67;1:21:-3.53",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin 2-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Gibberellin 2-O-beta-D-glucoside; gibberellin 2-O-beta-D-glucoside",
            "KEGG: C04070",
            "MetaCyc: GIBBERELLIN-2-O-BETA-D-GLUCOSIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H31O11",
        "id": "cpd02518",
        "inchikey": "WUTOEZVIPGBMEA-UULJJINCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "Gibberellin 2-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:19:3.94;1:25:19.33;1:31:12.21;1:34:14.42;1:35:13.20;1:36:15.03",
        "pkb": "1:21:-4.96;1:25:-0.90;1:27:-4.09;1:31:-3.95;1:34:-3.68;1:35:-3.65;1:36:-2.98",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guanidinoethyl methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxy-methoxy-phosphinoyl)oxyethylaminoformamidine; Guanidinoethyl methyl phosphate; guanidinoethyl methyl phosphate",
            "KEGG: C04071",
            "MetaCyc: GUANIDINOETHYL-METHYL-PHOSPHATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -228.77,
        "deltagerr": 1.59,
        "formula": "C4H12N3O4P",
        "id": "cpd02519",
        "inchikey": "PTALSLHNZQRENZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Guanidinoethyl methyl phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.91",
        "pkb": "1:8:-1.05;1:11:12.05",
        "smiles": "COP(=O)([O-])OCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoflavone 7-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoflavone 7-O-beta-D-glucoside",
            "KEGG: C04074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -187.56,
        "deltagerr": 2.95,
        "formula": "C21H20O8",
        "id": "cpd02520",
        "inchikey": "CHVBPFQVSIWBOU-QNDFHXLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Isoflavone 7-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:12.20;1:27:14.42;1:28:13.20;1:29:15.03",
        "pkb": "1:4:-5.68;1:10:-8.20;1:12:-5.10;1:17:-4.26;1:23:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "O=c1c(-c2ccccc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-Amino-4-chloropent-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-4-chloro-4-pentenoic acid; 2-Amino-4-chloro-4-pentenoic acid; 2-amino-4-chloro-4-pentenoic acid; L-2-Amino-4-chloropent-4-enoate; L-2-amino-4-chloropent-4-enoate",
            "KEGG: C04075",
            "MetaCyc: CPD-680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.46,
        "deltagerr": 0.72,
        "formula": "C5H8ClNO2",
        "id": "cpd02521",
        "inchikey": "WLZNZXQYFWOBGU-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "L-2-Amino-4-chloropent-4-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:1.93",
        "pkb": "1:8:9.44",
        "smiles": "C=C(Cl)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L2aadp6sa",
        "abstract_compound": null,
        "aliases": [
            "BiGG: L2aadp6sa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO3",
        "id": "cpd02522",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "2-Aminoadipate 6-semialdehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Vitamin U",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylmethionine sulfonium chloride; Methylmethionine sulfonium salt; Vitamin U",
            "KEGG: C04078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.43,
        "deltagerr": 2.09,
        "formula": "C6H14ClNO2S",
        "id": "cpd02523",
        "inchikey": "MYGVPKMVGSXPCQ-JEDNCBNOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Vitamin U",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:2.24;2:1:-7.00",
        "pkb": "1:4:9.41",
        "smiles": "C[S+](C)CC[C@H]([NH3+])C(=O)[O-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptcys",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Pantothenoyl-L-cysteine; N-((R)-Pantothenoyl)-L-cysteine; N-Pantothenoylcysteine; N-pantothenoyl-cysteine",
            "AlgaGEM: S_N_45__40__40_R_41__45_Pantothenoyl_41__45_L_45_cysteine_c",
            "BiGG: ptcys",
            "JP_Creinhardtii_MSB: M_4pcys_c",
            "KEGG: C04079",
            "MetaCyc: N-PANTOTHENOYL-CYSTEINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -7.02,
        "deltagerr": 1.41,
        "formula": "C12H21N2O6S",
        "id": "cpd02524",
        "inchikey": "QSYCTARXWYLMOF-CBAPKCEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "N-Pantothenoylcysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.94;1:6:16.00;1:10:15.52;1:15:12.69;1:18:10.05;1:21:3.48",
        "pkb": "1:1:-2.79;1:15:-3.81;1:17:-2.35",
        "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-4-acetylaminobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-4-acetylaminobiphenyl; N-hydroxy-4-acetylaminobiphenyl; N-hydroxy-N-(4-phenylphenyl)-acetamide",
            "KEGG: C04081",
            "MetaCyc: N-HYDROXY-4-ACETYLAMINONBIPHENYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.77,
        "deltagerr": 2.0,
        "formula": "C14H13NO2",
        "id": "cpd02525",
        "inchikey": "UNHSJQXRZCIATF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "N-Hydroxy-4-acetylaminobiphenyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.98",
        "pkb": "1:16:-5.43;1:17:-5.79",
        "smiles": "CC(=O)N(O)c1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Dimethylallyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(gamma,gamma-Dimethylallylamino)purine; N(6)-dimethylallyladenine; N6-(3-Methylbut-2-enyl)adenine; N6-(delta2-Isopentenyl)-adenine; N6-Dimethylallyladenine; N6-delta2-isopentenyladenine; N6-dimethylallyladenine; iP; isopentenyladenine",
            "AraCyc: CPD-4209",
            "BrachyCyc: CPD-4209",
            "CornCyc: CPD-4209",
            "KEGG: C04083",
            "MetaCyc: CPD-4209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 231.93,
        "deltagerr": 1.08,
        "formula": "C10H13N5",
        "id": "cpd02526",
        "inchikey": "HYVABZIGRDEKCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "N6-Dimethylallyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.87;1:8:17.70",
        "pkb": "1:4:-0.58;1:6:-8.04;1:7:4.03;1:8:-7.48",
        "smiles": "CC(C)=CCNc1ncnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregna-4,9(11)-diene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: Pregna-4,9(11)-diene-3,20-dione; pregna-4,9(11)-diene-3,20-dione",
            "KEGG: C04084",
            "MetaCyc: PREGNA-4911-DIENE-320-DIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.84,
        "deltagerr": 6.78,
        "formula": "C21H28O2",
        "id": "cpd02527",
        "inchikey": "LCXMRSLFWMMCAS-GAYSYORFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Pregna-4,9(11)-diene-3,20-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.22;1:22:19.43",
        "pkb": "1:21:-4.98;1:23:-7.36",
        "smiles": "CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-4-oxo-6-deoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-4-dehydro-6-deoxy-D-glucose; UDP-4-dehydro-6-deoxy-alpha-D-glucose; UDP-4-keto-6-deoxy-D-glucose; UDP-4-keto-6-deoxy-alpha-D-glucose; UDP-4-keto-6-deoxyglucose; UDP-4-oxo-6-deoxy-D-glucose; UDP-4-oxo-6-deoxy-alpha-D-glucose",
            "AraCyc: CPD-663",
            "BrachyCyc: CPD-663",
            "ChlamyCyc: CPD-663",
            "KEGG: C04089",
            "MetaCyc: CPD-663"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -516.52,
        "deltagerr": 1.36,
        "formula": "C15H20N2O16P2",
        "id": "cpd02528",
        "inchikey": "DDWGQQADOIMFOI-JPHISPRKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "UDP-4-oxo-6-deoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.15;1:10:9.70;1:14:13.36;1:20:3.18;1:24:1.73;1:30:12.63;1:33:11.86",
        "pkb": "1:9:-3.79;1:14:-3.66;1:30:-4.01;1:33:-4.02",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Benzeneglycol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-cyclohexa-3,5-diene-1,2-diol; cis-1,2-Dihydrobenzene-1,2-diol; cis-1,2-dihydrobenzene-1,2-diol; cis-Benzeneglycol; cis-Cyclohexa-3,5-diene-1,2-diol; cis-benzene glycol; cis-cyclohexa-3,5-diene-1,2-diol",
            "KEGG: C04091",
            "MetaCyc: CPD-288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.87,
        "deltagerr": 2.3,
        "formula": "C6H8O2",
        "id": "cpd02529",
        "inchikey": "YDRSQRPHLBEPTP-OLQVQODUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "cis-Benzeneglycol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.47;1:6:14.91",
        "pkb": "1:4:-3.34;1:6:-3.34",
        "smiles": "O[C@H]1C=CC=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Linoleoylglycerophosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:2-2-lysophosphatidylcholine; 1-18:2-lysoPC; 1-18:2-lysophosphatidylcholine; 1-Linoleoyl-sn-glycero-3-phosphocholine; 1-Linoleoylglycerophosphocholine; 1-linoleoyl-sn-glycero-3-phosphocholine; 1-linoleoylglycerophosphocholine",
            "KEGG: C04100",
            "MetaCyc: CPD-8347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.8,
        "deltagerr": 2.69,
        "formula": "C26H50NO7P",
        "id": "cpd02531",
        "inchikey": "SPJFYYJXNPEZDW-FTJOPAKQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 519.0,
        "name": "1-Linoleoylglycerophosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.66;1:9:1.86",
        "pkb": "1:5:-3.40;1:14:-7.04",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O,6-O-Digalloyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O,6-O-Digalloyl-beta-D-glucose; 1-O,6-O-digalloyl-beta-D-glucose; 3,4,5-trihydroxybenzoic acid [3,4,5-trihydroxy-6-(3,4,5- trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl ester",
            "KEGG: C04101",
            "MetaCyc: 1-O6-O-DIGALLOYL-BETA-D-GLUCOSE",
            "PlantCyc: 1-O6-O-DIGALLOYL-BETA-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -317.3,
        "deltagerr": 3.18,
        "formula": "C20H20O14",
        "id": "cpd02532",
        "inchikey": "LYGRISUQIZNHGM-IVABAYMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 484.0,
        "name": "1-O,6-O-Digalloyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.32;1:11:13.35;1:24:14.29;1:25:13.81;1:28:7.79;1:32:10.96;1:33:11.53;1:34:8.40",
        "pkb": "1:7:-3.96;1:11:-3.68;1:24:-5.55;1:25:-5.55;1:28:-6.71;1:32:-5.55;1:33:-5.55;1:34:-6.71",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Palmitoylglycerophosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-lysophosphatidylcholine; 1-16:0-lysoPC; 1-16:0-lysophosphatidylcholine; 1-Palmitoyl-sn-glycero-3-phosphocholine; 1-Palmitoylglycerophosphocholine; 1-hexadecanoyl-sn-glycero-3-phosphocholine; 1-palmitoyl-sn-glycero-3-phosphocholine",
            "KEGG: C04102",
            "MetaCyc: CPD-8343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -269.76,
        "deltagerr": 2.61,
        "formula": "C24H50NO7P",
        "id": "cpd02533",
        "inchikey": "ASWBNKHCZGQVJV-HSZRJFAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "1-Palmitoylglycerophosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.86;1:11:13.66",
        "pkb": "1:11:-3.40;1:19:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-beta-D-Glucosyloxydocosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-[beta-D-glucopyranosyloxy]docosanoate; 13-beta-D-Glucosyloxydocosanoate; 13-beta-D-glucosyloxydocosanoate",
            "KEGG: C04103",
            "MetaCyc: CPD-803"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 266.54,
        "deltagerr": 1.79,
        "formula": "C28H53O8",
        "id": "cpd02534",
        "inchikey": "MVSYTBQOJXSHFZ-SFOFOFCKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.0,
        "name": "13-beta-D-Glucosyloxydocosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.21;1:13:14.42;1:14:13.20;1:15:15.03;1:35:4.95",
        "pkb": "1:2:-4.94;1:3:-4.07;1:8:-3.95;1:13:-3.68;1:14:-3.65;1:15:-2.98",
        "smiles": "CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dhmp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-2,3-Dihydroxy-3-methylpentanoate; (R)-2,3-Dihydroxy-3-methylpentanoate; (R)-2,3-Dihydroxy-3-methylvalerate; (R)-2,3-dihydroxy-3-methylpentanoate; (R)-2,3-dihydroxy-3-methylvalerate; 2,3-Dihydroxy-3-methylpentanoate; 2,3-Dihydroxy-3-methylvalerate; 2,3-dihydroxy-3-methylpentanoate; 2,3-dihydroxy-3-methylvalerate; R-2-3-Dihydroxy-3-methylpentanoate",
            "AraCyc: 1-KETO-2-METHYLVALERATE",
            "BiGG: 23dhmp",
            "BrachyCyc: 1-KETO-2-METHYLVALERATE",
            "KEGG: C04104; C06007",
            "MetaCyc: 1-KETO-2-METHYLVALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.16,
        "deltagerr": 0.38,
        "formula": "C6H11O4",
        "id": "cpd02535",
        "inchikey": "PDGXJDXVGMHUIR-UJURSFKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd19046",
        "mass": 147.0,
        "name": "2,3-Dihydroxy-3-methylvalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.94;1:7:13.11;1:9:3.93",
        "pkb": "1:5:-3.32;1:7:-4.28",
        "smiles": "CC[C@@](C)(O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25d5o2a",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-4-hydroxy-4-carboxymethylisocrotonolactone; (S)-5-oxo-2,5-dihydrofuran-2-acetate; 2,5-Dihydro-5-oxofuran-2-acetate; 2,5-dihydro-5-oxofuran-2-acetate; 2-Oxo-2,5-dihydrofuran-5-acetate; 2-oxo-2,5-dihydrofuran-5-acetate; 4-Carboxymethyl-4-hydroxyisocrotonolactone; 4-carboxymethyl-4-hydroxyisocrotonolactone; 5-Oxo-2,5-dihydrofuran-2-acetate; 5-oxo-2,5-dihydrofuran-2-acetate; Muconolactone; muconolactone",
            "BiGG: mucl",
            "KEGG: C04105",
            "MetaCyc: CPD-741",
            "iAbaylyiv4: CPD-741",
            "iMO1053-PAO1: 25d5o2a"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -83.65,
        "deltagerr": 0.67,
        "formula": "C6H5O4",
        "id": "cpd02536",
        "inchikey": "HPEKPJGPWNSAAV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Muconolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.46;1:9:3.85",
        "pkb": "1:6:-6.82",
        "smiles": "O=C([O-])CC1C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(Hydroxymethyl)-4-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Hydroxymethyl)-4-oxobutanoate; 2-Hydroxymethyl succinate semialdehyde; 2-hydroxymethyl succinate semialdehyde; 2-hydroxymethyl-4-oxobutanoate; alpha-Hydroxymethyl succinate semialdehyde; alpha-hydroxymethyl succinate semialdehyde",
            "KEGG: C04106",
            "MetaCyc: 2-HYDROXYMETHYL-4-OXOBUTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.25,
        "deltagerr": 0.28,
        "formula": "C5H7O4",
        "id": "cpd02537",
        "inchikey": "QZXWGGGNYORFOK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "2-(Hydroxymethyl)-4-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.61;1:6:3.97;1:8:15.49",
        "pkb": "1:8:-2.70;1:9:-6.96",
        "smiles": "O=CCC(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-Hydroxy-3-oxopregn-4-en-21-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-Hydroxy-3-oxopregn-4-en-21-al; 20-hydroxy-3-oxopregn-4-en-21-al",
            "KEGG: C04108",
            "MetaCyc: 20-HYDROXY-3-OXOPREGN-4-EN-21-AL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.31,
        "deltagerr": 6.88,
        "formula": "C21H30O3",
        "id": "cpd02538",
        "inchikey": "HIXLXYQKUSOMDM-FYGMKCHKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "20-Hydroxy-3-oxopregn-4-en-21-al",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.52;1:19:13.31",
        "pkb": "1:19:-3.54;1:23:-4.82;1:24:-7.59",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',4',5,7,8-Hexahydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chromen-4-one; 3,3',4',5,7,8-Hexahydroxyflavone; 3,3',4',5,7,8-hexahydroxyflavone; 3,5,7,8,3',4'-hexahydroxyflavone; 8-hydroxy-quercetin; 8-hydroxyquercetin; Gossypetin; gossypetin",
            "KEGG: C04109",
            "MetaCyc: 334578-HEXAHYDROXYFLAVONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.56,
        "deltagerr": 2.9,
        "formula": "C15H9O8",
        "id": "cpd02539",
        "inchikey": "YRRAGUMVDQQZIY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3,3',4',5,7,8-Hexahydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.13;1:13:8.83;1:15:8.13;1:16:10.17;1:22:6.59;1:23:12.80",
        "pkb": "1:3:-5.51;1:9:-5.41;1:11:-8.90;1:13:-6.32;1:15:-8.04;1:16:-4.06;1:22:-6.32;1:23:-6.74",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dihydroxy-1,4-naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dihydroxy-1,4-naphthoquinone; 3,5-dihydroxy-1,4-naphthoquinone; 3-hydroxyjuglone",
            "KEGG: C04110",
            "MetaCyc: CPD-275"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.26,
        "deltagerr": 2.03,
        "formula": "C10H5O4",
        "id": "cpd02540",
        "inchikey": "VYGYXAIGQZWAQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "3,5-Dihydroxy-1,4-naphthoquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.69;1:14:4.90",
        "pkb": "1:8:-9.60;1:10:-5.66;1:12:-7.54;1:14:-5.58",
        "smiles": "O=C1C=C([O-])C(=O)c2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(Phosphoacetylamido)-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Phosphoacetylamido)-L-alanine",
            "KEGG: C04111"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -272.21,
        "deltagerr": 0.68,
        "formula": "C5H9N2O7P",
        "id": "cpd02541",
        "inchikey": "JSJJKZQTMZKNCS-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "3-(Phosphoacetylamido)-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.04;1:5:15.02;1:13:1.27;1:15:6.57",
        "pkb": "1:9:-7.74;1:10:8.51",
        "smiles": "[NH3+][C@@H](CNC(=O)COP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-cis,cis-hexadienedioate; 3-Methyl-cis,cis-muconate; 3-methyl-cis,cis-muconate; 3-methylmuconate",
            "KEGG: C04112",
            "MetaCyc: CPD-10656"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -62.35,
        "deltagerr": 0.67,
        "formula": "C7H6O4",
        "id": "cpd02542",
        "inchikey": "LEQDZBVDPGNGMH-LDIADDGTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "3-Methyl-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.78;1:10:4.55",
        "pkb": "",
        "smiles": "CC(/C=C\\C(=O)[O-])=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Trimethylammonio)but-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-carboxyallyl)trimethylammonium hydroxide, inner salt; (E)-4-(Trimethylammonio)but-2-enoate; (E)-4-(trimethylamino)but-2-enoate; 4-(Trimethylammonio)but-2-enoate; 4-(trimethylamino)but-2-enoate; 4-(trimethylammonio)but-2-enoate; Crotonobetaine; croton betaine; crotonic acid betaine; crotono-betaine",
            "EcoCyc: CROTONO-BETAINE",
            "KEGG: C04114",
            "MetaCyc: CROTONO-BETAINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.98,
        "deltagerr": 2.04,
        "formula": "C7H13NO2",
        "id": "cpd02543",
        "inchikey": "GUYHPGUANSLONG-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "4-(Trimethylammonio)but-2-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.30",
        "pkb": "",
        "smiles": "C[N+](C)(C)C/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-4-hydroxy-2-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate; 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate; 4-Carboxy-4-hydroxy-2-oxoadipate; 4-Hydroxy-4-carboxymethyl-2-oxoglutarate; 4-carboxy-4-hydroxy-2-ketoadipate; 4-carboxy-4-hydroxy-2-oxoadipate; 4-hydroxy-4-carboxymethyl-2-oxoglutarate; 4-oxalocitramalate; gamma-oxalocitramalate",
            "KEGG: C04115",
            "MetaCyc: 4-OH-4-ACETYL-2-OXOGLUTARATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -258.48,
        "deltagerr": 0.56,
        "formula": "C7H5O8",
        "id": "cpd02544",
        "inchikey": "RQMCNDRMPZBEOD-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "4-Carboxy-4-hydroxy-2-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.97;1:9:2.40;1:11:13.73;1:13:3.20",
        "pkb": "1:8:-9.73;1:11:-4.16",
        "smiles": "O=C([O-])CC(O)(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isocorypalmine",
        "abstract_compound": null,
        "aliases": [
            "Name: (13aS)-5, 8,13,13a-tetrahydro-3, 9,10-trimethoxy-6H-dibenzo [a, g] quinolizin-2-ol; (13aS)-5,8,13,13a-Tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol; (13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H- Dibenzo[a,g]quinolizin-2-ol; (S)-Tetrahydrocolumbamine; (S)-tetrahydrocolumbamine; 5, 8, 13, 13a-tetrahydrocolumbamine; 5,8,13,13a-Tetrahydrocolumbamine; Isocorypalmine; S-tetrahydrocolumbamine; isocorypalmine",
            "AraCyc: S-TETRAHYDROCOLUMBAMINE",
            "CornCyc: S-TETRAHYDROCOLUMBAMINE",
            "KEGG: C04118",
            "MetaCyc: S-TETRAHYDROCOLUMBAMINE",
            "PlantCyc: S-TETRAHYDROCOLUMBAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.81,
        "deltagerr": 5.02,
        "formula": "C20H23NO4",
        "id": "cpd02545",
        "inchikey": "KDFKJOFJHSVROC-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Isocorypalmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.12",
        "pkb": "1:3:5.10;1:16:-5.08;1:19:-4.96;1:21:-6.03;1:23:-5.47",
        "smiles": "COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ckdo",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-2-dehydro-3-deoxy-D-octonate; CMP-3-deoxy-D-manno-octulosonate; CMP-3-deoxy-beta-D-manno-octulosonate; CMP-KDO; CMP-Kdo; CMP-alpha-Kdo; CMP-beta-Kdo; CMP-ketodeoxyoctonate",
            "AraCyc: CMP-KDO",
            "BiGG: ckdo; cmpkdo",
            "BrachyCyc: CMP-KDO",
            "KEGG: C04121",
            "MetaCyc: CMP-KDO"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -579.51,
        "deltagerr": 2.94,
        "formula": "C17H24N3O15P",
        "id": "cpd02546",
        "inchikey": "YWWJKULNWGRYAS-XKKDATLGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.0,
        "name": "CMP-KDO",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.87;1:12:14.95;1:14:1.40;1:22:14.11;1:24:12.99;1:35:12.39;1:36:13.52",
        "pkb": "1:12:-3.27;1:22:-3.66;1:24:-3.79;1:27:4.14;1:35:-3.62;1:36:-3.52",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "applp",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1-Aminopropan-2-yl phosphate; (R)-1-amino-2-propanol O-2-phosphate; (R)-1-aminopropan-2-yl phosphate; D-1-Aminopropan-2-ol O-phosphate",
            "BiGG: applp",
            "KEGG: C04122",
            "MetaCyc: R-1-AMINOPROPAN-2-YL-PHOSPHATE",
            "RiceCyc: R-1-AMINOPROPAN-2-YL-PHOSPHATE",
            "iAF692: applp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.53,
        "deltagerr": 0.44,
        "formula": "C3H9NO4P",
        "id": "cpd02547",
        "inchikey": "YBOLZUJJGUZUDC-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "(R)-1-Aminopropan-2-yl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.52;1:4:6.55",
        "pkb": "1:9:10.06",
        "smiles": "C[C@H](C[NH3+])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole-3-acetyl-beta-1-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-(Indol-3-yl)acetyl-beta-D-glucose; 1-O-(indol-3-ylacetyl)-beta-D-glucose; 1-O-indol-3-ylacetyl-beta-D-glucose; IAA-Glc; IAA-glucose; Indole-3-acetyl-beta-1-D-glucose; Indole-3-acetyl-beta-1-D-glucoside; indole-3-acetyl-beta-1-D-glucose; indole-3-acetyl-glucose",
            "AraCyc: CPD-1102",
            "CornCyc: CPD-1102",
            "KEGG: C04197",
            "MaizeCyc: CPD-1102",
            "MetaCyc: CPD-1102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.11,
        "deltagerr": 1.13,
        "formula": "C16H19NO7",
        "id": "cpd02548",
        "inchikey": "HHDMMUWDSFASNB-JZYAIQKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Indole-3-acetyl-beta-1-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.33;1:10:13.19;1:11:12.20;1:16:14.83;1:18:15.34",
        "pkb": "1:6:-4.40;1:9:-3.68;1:10:-3.65;1:11:-3.96;1:15:-7.24;1:16:-2.98",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-1-Aminopropan-2-yl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1-Aminopropan-2-yl phosphate; L-1-Aminopropan-2-ol O-phosphate",
            "KEGG: C04126"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.53,
        "deltagerr": 0.44,
        "formula": "C3H9NO4P",
        "id": "cpd02549",
        "inchikey": "YBOLZUJJGUZUDC-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "(S)-1-Aminopropan-2-yl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.52;1:4:6.55",
        "pkb": "1:9:10.06",
        "smiles": "C[C@@H](C[NH3+])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl 2-diazoacetamidohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl 2-diazoacetamidohexanoate",
            "KEGG: C04130"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16N3O3",
        "id": "cpd02550",
        "inchikey": "RTAWYPPHIMOINL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Methyl 2-diazoacetamidohexanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:11.05",
        "pkb": "1:9:-3.54;1:15:-8.60",
        "smiles": "CCCCC([N+]#N)(NC(C)=O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosamine 6-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosamine 6-sulfate; N-acetyl-D-glucosamine 6-sulfate",
            "KEGG: C04132",
            "MetaCyc: CPD-13665"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.13,
        "deltagerr": 1.75,
        "formula": "C8H14NO9S",
        "id": "cpd02551",
        "inchikey": "WJFVEEAIYIOATH-RTRLPJTCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetyl-D-glucosamine 6-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.68;1:6:14.46;1:8:11.45;1:10:13.27;1:14:-2.13",
        "pkb": "1:6:-3.52;1:7:-4.54;1:8:-4.23;1:10:-3.64;1:19:-1.43",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acg5p",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-glutamate 5-phosphate; N-Acetyl-L-glutamyl 5-phosphate; N-acetyl-5-glutamyl phosphate; N-acetyl-L-glutamate-5-phosphate; N-acetyl-glutamyl-P; N-acetyl-glutamyl-phosphate; N-acetylglutamyl-P; N-acetylglutamyl-phosphate; n-acetylglutamyl-phosphate",
            "AraCyc: N-ACETYL-GLUTAMYL-P",
            "BiGG: acg5p",
            "BrachyCyc: N-ACETYL-GLUTAMYL-P",
            "KEGG: C04133",
            "MetaCyc: N-ACETYL-GLUTAMYL-P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -310.04,
        "deltagerr": 0.55,
        "formula": "C7H9NO8P",
        "id": "cpd02552",
        "inchikey": "FCVIHFVSXHOPSW-YFKPBYRVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "n-acetylglutamyl-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.23;1:4:6.36;1:11:3.56;1:14:15.37",
        "pkb": "1:12:-7.43;1:17:-1.80",
        "smiles": "CC(=O)N[C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octp",
        "abstract_compound": null,
        "aliases": [
            "Name: Arginine, N2-(1-carboxyethyl)-, L-; Arginine, N2-(1-carboxyethyl)-, L-arginine; D-(+)-Octopine; D-(+)-octopine; D-Octopine; D-octopine; L-Arginine, N2-(1-carboxyethyl)-, (R)-; L-Arginine, N2-[(1R)-1-carboxyethyl]-; L-arginine, N2-(1-carboxyethyl)-, (R)-; L-arginine, N2-[(1R)-1-carboxyethyl]-; N2-(1-Carboxyethyl)-L-arginine; N2-(1-carboxyethyl)-, (R)-L-arginine; N2-(1-carboxyethyl)-L-arginine; N2-(D-1-Carboxyethyl)-L-arginine; N2-(D-1-carboxyethyl)-L-arginine; N2-[(1R)-1-carboxyethyl]-L-Arginine; N2-[(1R)-1-carboxyethyl]-L-arginine; Octopine; arginine, N2-(1-carboxyethyl)-, L-; arginine, N2-(1-carboxyethyl)-, L-arginine",
            "AraCyc: CPD-309",
            "BiGG: octp",
            "KEGG: C04137",
            "MetaCyc: CPD-309",
            "PlantCyc: CPD-309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.69,
        "deltagerr": 1.35,
        "formula": "C9H18N4O4",
        "id": "cpd02553",
        "inchikey": "IMXSCCDUAFEIOE-RITPCOANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Octopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.40;1:15:2.68",
        "pkb": "1:7:-0.47;1:10:12.15;1:12:9.57",
        "smiles": "C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N(alpha)-gamma-L-Glutamylhistamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(alpha)-gamma-L-Glutamylhistamine; N(alpha)-gamma-L-glutamylhistamine; N-alpha-gamma-L-glutamylhistamine; Nalpha-gamma-L-glutamylhistamine",
            "KEGG: C04138",
            "MetaCyc: NALPHA-GAMMA-L-GLUTAMYLHISTAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 82.23,
        "deltagerr": 1.17,
        "formula": "C10H17N4O3",
        "id": "cpd02554",
        "inchikey": "BGNAGOFSEBNIJN-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "N(alpha)-gamma-L-Glutamylhistamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.10;1:8:15.76;1:14:1.94",
        "pkb": "1:5:6.55;1:15:-1.56;1:16:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)NCCc1c[nH+]c[nH]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hpglu",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-H4PteGlu3; Tetrahydropteroyltri-L-glutamate; tetrahydropteroyltriglutamate",
            "BiGG: hpglu; thglu",
            "KEGG: C04144",
            "MetaCyc: CPD-9021",
            "PlantCyc: CPD-9021",
            "SoyCyc: CPD-9021"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -327.93,
        "deltagerr": 3.83,
        "formula": "C29H33N9O12",
        "id": "cpd02555",
        "inchikey": "RXWVHRYZTWZATH-XSLAGTTESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 699.0,
        "name": "Tetrahydropteroyltri-L-glutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.82;1:28:13.64;1:36:14.17;1:44:4.44;1:46:3.53;1:47:2.57;1:49:3.94",
        "pkb": "1:13:3.11",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octdp",
        "abstract_compound": null,
        "aliases": [
            "Name: OPP; all-trans-Octaprenyl diphosphate; all-trans-Octaprenyldiphosphate; all-trans-octaprenyl diphosphate; farnesylfarnesylgeranyl-PP; octaprenyl diphosphate; octaprenyl pyrophosphate",
            "AraCyc: OCTAPRENYL-DIPHOSPHATE",
            "BiGG: octdp; octdp_5",
            "BrachyCyc: OCTAPRENYL-DIPHOSPHATE",
            "KEGG: C04146",
            "MetaCyc: OCTAPRENYL-DIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 387.9,
        "deltagerr": 4.64,
        "formula": "C40H66O7P2",
        "id": "cpd02557",
        "inchikey": "IKKLDISSULFFQO-DJMILUHSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd30761",
        "mass": 720.0,
        "name": "Farnesylfarnesylgeraniol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.20;1:7:1.77;1:8:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucosyl-(1,3)-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucosyl-(1,3)-D-mannose",
            "BiGG: glc1man",
            "KEGG: C04147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd02558",
        "inchikey": "QIGJYVCQYDKYDW-WPMDEUETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "alpha-D-Glucosyl-(1,3)-D-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.77;1:9:13.20;1:14:11.25;1:17:12.17;1:18:14.73;1:21:14.30;1:22:13.65;1:23:15.20",
        "pkb": "1:7:-3.66;1:9:-3.95;1:14:-4.39;1:17:-3.95;1:18:-2.98;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Phenylacetyl-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-(2-Phenylacetyl)-L-glutamine; N2-phenylacetyl-L-glutamine; Phenylacetylglutamine; alpha-N-Phenylacetyl-L-glutamine; alpha-N-phenylacetyl-L-glutamine; phenylacetyl-L-glutamine; phenylacetylglutamine",
            "BiGG: pheacgln",
            "KEGG: C04148; C05597",
            "MetaCyc: CPD-1097"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 29.16,
        "deltagerr": 0.92,
        "formula": "C13H15N2O4",
        "id": "cpd02559",
        "inchikey": "JFLIEFSWGNOPJJ-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "alpha-N-Phenylacetyl-L-glutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.90;1:7:15.94;1:8:14.01",
        "pkb": "1:18:-1.53;1:19:-2.55",
        "smiles": "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Mannosylphosphodecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Mannosylphosphodecaprenol; beta-D-mannosylphosphodecaprenol; trans,octacis-decaprenylphospho-beta-D-mannose",
            "KEGG: C04150",
            "MetaCyc: BETA-D-MANNOSYLPHOSPHODECAPRENOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.15,
        "deltagerr": 5.32,
        "formula": "C56H92O9P",
        "id": "cpd02560",
        "inchikey": "IZYKMCBAFWNSLO-YOQBOTJHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 939.0,
        "name": "beta-D-Mannosylphosphodecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:1.58;1:27:14.42;1:28:12.21;1:30:13.20;1:31:15.03",
        "pkb": "1:22:-4.40;1:27:-3.68;1:28:-3.96;1:30:-3.65;1:31:-2.98",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Cinnamoyl beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-trans-Cinnamoyl-beta-D-glucopyranose; 1-O-trans-cinnamoyl-beta-D-glucopyranose; trans-Cinnamoyl beta-D-glucoside; trans-cinnamoyl-beta-D-glucoside",
            "AraCyc: TRANS-CINNAMOYL-BETA-D-GLUCOSE",
            "CornCyc: TRANS-CINNAMOYL-BETA-D-GLUCOSE",
            "KEGG: C04164",
            "MetaCyc: TRANS-CINNAMOYL-BETA-D-GLUCOSE",
            "PlantCyc: TRANS-CINNAMOYL-BETA-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.29,
        "deltagerr": 0.97,
        "formula": "C15H18O7",
        "id": "cpd02561",
        "inchikey": "CJGRGYBLAHPYOM-HOLMNUNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "trans-Cinnamoyl beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.20;1:10:14.42;1:11:13.19;1:12:15.03",
        "pkb": "1:2:-4.39;1:7:-3.96;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:17:-6.92",
        "smiles": "O=C(/C=C/c1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Neomenthyl O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Neomenthyl O-beta-D-glucoside",
            "KEGG: C04165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.33,
        "deltagerr": 1.82,
        "formula": "C16H30O6",
        "id": "cpd02562",
        "inchikey": "GZSDZJZIZBGBON-YRDUFCKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "(+)-Neomenthyl O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:12.21;1:20:14.42;1:21:13.20;1:22:15.03",
        "pkb": "1:3:-4.08;1:12:-4.94;1:17:-3.95;1:20:-3.68;1:21:-3.65;1:22:-2.98",
        "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-6-Hydroxy-3-oxo-alpha-ionol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-6-Hydroxy-3-oxo-alpha-ionol; Vomifoliol",
            "KEGG: C04166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.89,
        "deltagerr": 1.28,
        "formula": "C13H20O3",
        "id": "cpd02563",
        "inchikey": "KPQMCAKZRXOZLB-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "(+/-)-6-Hydroxy-3-oxo-alpha-ionol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.40;1:16:15.32",
        "pkb": "1:5:-3.49;1:14:-5.84;1:16:-2.67",
        "smiles": "CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-trans-Acenaphthene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-trans-Acenaphthene-1,2-diol; (+/-)-trans-acenaphthene-1,2-diol; trans-1,2-acenaphthylene glycol",
            "EcoCyc: --TRANS-ACENAPHTHENE-12-DIOL",
            "KEGG: C04167",
            "MetaCyc: --TRANS-ACENAPHTHENE-12-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10O2",
        "id": "cpd02564",
        "inchikey": "ARGFAPRYULRPAN-RYUDHWBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "(+/-)-trans-Acenaphthene-1,2-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.12;1:13:14.57",
        "pkb": "1:11:-3.49;1:13:-3.49",
        "smiles": "O[C@H]1c2cccc3cccc(c23)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-13alpha-Tigloyloxylupanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-13alpha-Tigloyloxylupanine; 13-(2-Methylcrotonoyl)oxylupanine; 13-(2-Methylcrotonoyl)oxylupinine; 13-(2-methylcrotonoyl)oxylupinine",
            "KEGG: C04170",
            "SoyCyc: 13-2-METHYLCROTONOYLOXYLUPININE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31N2O3",
        "id": "cpd02565",
        "inchikey": "UPVPJQNTGLTBPC-ILQGDWHLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "(+)-13alpha-Tigloyloxylupanine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:9.35;1:17:-0.58;1:24:-6.89",
        "smiles": "C/C=C(\\C)C(=O)O[C@H]1CC[NH+]2C[C@@H]3C[C@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23ddhb",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate; (2S,3S)-2,3-Dihydroxy-2,3-dihydroxybenzoate; (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate; 2,3-Dihydroxy-2,3-dihydrobenzoate; 2,3-dihydroxy-2,3-dihydrobenzoate",
            "BiGG: 23ddhb",
            "BrachyCyc: DIHYDRO-DIOH-BENZOATE",
            "ChlamyCyc: DIHYDRO-DIOH-BENZOATE",
            "KEGG: C04171",
            "MetaCyc: DIHYDRO-DIOH-BENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -71.29,
        "deltagerr": 1.69,
        "formula": "C7H7O4",
        "id": "cpd02566",
        "inchikey": "INCSWYKICIYAHB-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "2,3-Dihydroxy-2,3-dihydrobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.38;1:7:3.89;1:11:14.83",
        "pkb": "1:6:-3.56;1:11:-3.35",
        "smiles": "O=C([O-])C1=CC=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-D-ribose 1,5-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-D-ribose 1,5-bisphosphate",
            "KEGG: C04175"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -566.78,
        "deltagerr": 1.19,
        "formula": "C5H8O10P2",
        "id": "cpd02567",
        "inchikey": "GBXLSZYXQQKEER-VPENINKCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "2-Deoxy-D-ribose 1,5-bisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.60;1:4:6.65;1:12:13.96;1:15:0.99;1:16:6.03",
        "pkb": "1:7:-4.38;1:12:-3.26",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromoxynil",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dibromo-4-hydroxybenzonitrile; 3,5-dibromo-4-hydroxybenzonitrile; Bromoxynil",
            "AraGEM: S_3_44_5_45_Dibromo_45_4_45_hydroxybenzonitrile_c",
            "KEGG: C04178",
            "MetaCyc: 35-DIBROMO-4-HYDROXYBENZONITRILE",
            "iRS1563: M_C04178_c",
            "iRS1597: C04178_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 19.36,
        "deltagerr": 5.75,
        "formula": "C7H2Br2NO",
        "id": "cpd02568",
        "inchikey": "UPMXNNIRAGDFEH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Bromoxynil",
        "notes": [
            "GC"
        ],
        "pka": "1:11:5.11",
        "pkb": "1:11:-8.58",
        "smiles": "N#Cc1cc(Br)c([O-])c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "33hmeoxobut",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-3-hydroxyisovalerate; 2-oxo-3-hydroxyisovalerate; 3-Hydroxy-3-methyl-2-oxobutanoate; 3-Hydroxy-3-methyl-2-oxobutanoic acid; 3-hydroxy-3-methyl-2-oxobutanoate",
            "AlgaGEM: S_3_45_Hydroxy_45_3_45_methyl_45_2_45_oxobutanoic_32_acid_c",
            "AraGEM: S_3_45_Hydroxy_45_3_45_methyl_45_2_45_oxobutanoic_32_acid_c",
            "BiGG: 3hmoa",
            "KEGG: C04181",
            "MetaCyc: CPD-231"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.14,
        "deltagerr": 0.41,
        "formula": "C5H7O4",
        "id": "cpd02569",
        "inchikey": "DNOPJXBPONYBLB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "2-Oxo-3-hydroxyisovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.66;1:8:3.01",
        "pkb": "1:7:-3.55",
        "smiles": "CC(C)(O)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Parapyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-4-methyl-2-oxoglutarate; Parapyruvate",
            "KEGG: C06033"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -169.62,
        "deltagerr": 0.43,
        "formula": "C6H6O6",
        "id": "cpd02570",
        "inchikey": "YRWAMSXHYBBHFL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Parapyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.95;1:6:3.46;1:11:2.61",
        "pkb": "1:4:-3.94;1:10:-9.73",
        "smiles": "CC(O)(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHICA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dihydroxyindole-2-carboxylate; 5,6-dihydroxy-1H-indole-2-carboxylate; 5,6-dihydroxyindole-2-carboxylate; DHICA",
            "BiGG: 56dihindlcrbxlt",
            "CornCyc: 56-DIHYDROXYINDOLE-2-CARBOXYLATE",
            "KEGG: C04185",
            "MetaCyc: 56-DIHYDROXYINDOLE-2-CARBOXYLATE",
            "PlantCyc: 56-DIHYDROXYINDOLE-2-CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.34,
        "deltagerr": 1.58,
        "formula": "C9H6NO4",
        "id": "cpd02571",
        "inchikey": "YFTGOBNOJKXZJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "DHICA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.59;1:12:3.60;1:13:8.73;1:14:12.03",
        "pkb": "1:13:-6.37;1:14:-6.33",
        "smiles": "O=C([O-])c1cc2cc(O)c(O)cc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5cm2hm",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-5-carboxymethylmuconate; 5-Carboxymethyl-2-hydroxymuconate; 5-carboxymethyl-2-hydroxy-cis,cis-muconate; 5-carboxymethyl-2-hydroxymuconate",
            "BiGG: 5cmhm",
            "KEGG: C04186",
            "MetaCyc: CPD-784",
            "iMA945: 5cm2hm",
            "iMO1053-PAO1: 5cm2hm"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -199.4,
        "deltagerr": 0.7,
        "formula": "C8H5O7",
        "id": "cpd02572",
        "inchikey": "HJIBROWPWNLWHX-IKENXXAYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5-Carboxymethyl-2-hydroxymuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.52;1:10:4.18;1:13:11.62;1:14:2.81",
        "pkb": "1:13:-6.28",
        "smiles": "O=C([O-])C/C(=C\\C=C(/O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyldeoxycytidine diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxy-5-methylycytidine diphosphate; 5-Methyldeoxycytidine diphosphate; 5-methyldeoxycytidine diphosphate",
            "KEGG: C04187",
            "MetaCyc: CPD-1110"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -357.91,
        "deltagerr": 1.09,
        "formula": "C10H15N3O10P2",
        "id": "cpd02573",
        "inchikey": "SHFOWZBOBJJZAP-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "5-Methyldeoxycytidine diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.99;1:17:19.21;1:20:3.15;1:23:7.42;1:24:1.74",
        "pkb": "1:3:-4.78;1:9:4.53;1:13:-3.24",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2)c(=O)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5mdr1p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-PMTR; 1-phospho-5-S-methylthio-alpha-D-ribofuranoside; 1-phospho-5-S-methylthioribose; 1-phosphomethylthioribose; 5-MTR-1-P; 5-Methylthio-5-deoxy-D-ribose1-phosphate; 5-methylthio-D-ribose-1-phosphate; 5-methylthioribose-1-phosphate; S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate; S-Methyl-5-thio-D-ribose 1-phosphate; S-Methyl-5-thio-alpha-D-ribose 1-phosphate; S-methyl-5-thio-D-ribose 1-phosphate; S-methyl-5-thio-alpha-D-ribose 1-phosphate; S5-methyl-5-thio-D-ribose-1-phosphate; methylthioribose-1-phosphate",
            "AraCyc: CPD-444",
            "BiGG: 5mdr1p",
            "BrachyCyc: CPD-444",
            "KEGG: C04188",
            "MetaCyc: CPD-444"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -227.3,
        "deltagerr": 1.11,
        "formula": "C6H11O7PS",
        "id": "cpd02574",
        "inchikey": "JTFITTQBRJDSTL-KVTDHHQDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "methylthioribose-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.30;1:10:13.95;1:11:1.16;1:12:6.22",
        "pkb": "1:2:-4.39;1:7:-3.96;1:10:-3.66",
        "smiles": "CSC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrostreptomycin 3''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrostreptomycin 3''-phosphate",
            "KEGG: C04191"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -140.77,
        "deltagerr": 3.67,
        "formula": "C21H43N7O15P",
        "id": "cpd02575",
        "inchikey": "ISHZQVDNXXXTHD-GOUKQLAUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Dihydrostreptomycin 3''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.11;1:39:1.10;1:40:6.13",
        "pkb": "1:9:-4.10;1:19:8.52;1:22:-5.01;1:36:-2.79;1:38:11.31;1:44:10.69",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-D-xylosylgalactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-D-xylosylgalactoside",
            "KEGG: C04193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -306.6,
        "deltagerr": 4.08,
        "formula": "C26H28O12",
        "id": "cpd02576",
        "inchikey": "QBUWNMMELNULIT-SPIUOQJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "Flavonol 3-O-D-xylosylgalactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:11.92;1:21:13.06;1:22:14.51;1:28:12.46;1:31:13.59;1:32:15.08",
        "pkb": "1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-4.92;1:26:-4.05;1:28:-3.95;1:31:-3.67;1:32:-3.53",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H32O15",
        "id": "cpd02577",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Indole-3-acetyl-beta-1-D-glucoside",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19NO7",
        "id": "cpd02578",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Indole-3-acetyl-beta-1-D-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isovitexin 2''-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Isovitexin 2''-O-beta-D-glucoside; isovitexin 2''-O-beta-D-glucoside",
            "KEGG: C04199",
            "MetaCyc: ISOVITEXIN-2-O-B-D-GLUCOSIDE",
            "PlantCyc: ISOVITEXIN-2-O-B-D-GLUCOSIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -432.58,
        "deltagerr": 4.41,
        "formula": "C27H29O15",
        "id": "cpd02579",
        "inchikey": "RQTTXGQDIROLTQ-FASGCTRLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Isovitexin 2''-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:7.71;1:10:6.14;1:18:12.73;1:25:14.84;1:30:12.10;1:34:14.12;1:37:13.30;1:41:8.77",
        "pkb": "1:8:-6.48;1:10:-7.79;1:18:-3.66;1:25:-3.65;1:30:-3.95;1:34:-3.68;1:37:-3.65;1:41:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Tyrosine methyl ester 4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Tyrosine methyl ester 4-sulfate; L-tyrosine methyl ester 4-sulfate",
            "KEGG: C04201",
            "MetaCyc: L-TYROSINE-METHYL-ESTER-4-SULFATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -200.88,
        "deltagerr": 1.21,
        "formula": "C10H13NO6S",
        "id": "cpd02580",
        "inchikey": "VBDFIILFQPTRLI-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "L-Tyrosine methyl ester 4-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:-2.09",
        "pkb": "1:17:-7.50;1:18:6.97",
        "smiles": "COC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Amino-N,N-dimethylaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: DMPD; N,N'-dimethyl-p-phenylenediamine; N,N-Dimethyl-1,4-phenylenediamine; N,N-Dimethyl-p-phenylenediamine; N,N-dimethyl-1,4-phenylenediamine; N,N-dimethyl-p-phenylenediamine; dimethyl-4-phenylenediamine; p-Amino-N,N-dimethylaniline",
            "EcoCyc: CPD0-1148",
            "KEGG: C04203",
            "MetaCyc: CPD0-1148"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 43.86,
        "deltagerr": 1.5,
        "formula": "C8H13N2",
        "id": "cpd02581",
        "inchikey": "BZORFPDSXLZWJF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "p-Amino-N,N-dimethylaniline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:2.98;1:8:6.79",
        "smiles": "C[NH+](C)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxy-N-benzoyl-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxy-N-benzoyl-L-serine; 2,3-Dihydroxybenzoylserine; 2,3-dihydroxybenzoylserine; 2-(2,3-dihydroxybenzoyl)amino-3-hydroxy-propanoic acid; N-(2,3-Dihydroxybenzoyl)-L-serine; N-(2,3-dihydroxybenzoyl)-L-serine",
            "BiGG: 23dhbzs",
            "EcoCyc: N-23-DIHYDROXYBENZOYL-L-SERINE",
            "KEGG: C04204",
            "MetaCyc: N-23-DIHYDROXYBENZOYL-L-SERINE",
            "iAF1260: 23dhbzs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -199.01,
        "deltagerr": 1.31,
        "formula": "C10H10NO6",
        "id": "cpd02582",
        "inchikey": "VDTYHTVHFIIEIL-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "2,3-Dihydroxy-N-benzoyl-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:8.31;1:7:16.34;1:11:11.92;1:14:2.98;1:16:15.11",
        "pkb": "1:6:-6.56;1:8:-2.03;1:11:-6.33;1:16:-2.86",
        "smiles": "O=C(N[C@H](CO)C(=O)[O-])c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3,4-Dichlorophenyl)-malonamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,4-dichlorophenyl)amino-3-oxo-propanoic acid; N-(3,4-Dichlorophenyl)-malonamate; N-(3,4-dichlorophenyl)-malonamate",
            "KEGG: C04205",
            "MetaCyc: N-34-DICHLOROPHENYLMALONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.66,
        "deltagerr": 0.54,
        "formula": "C9H6Cl2NO3",
        "id": "cpd02583",
        "inchikey": "JEFJREKVJYACNK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "N-(3,4-Dichlorophenyl)-malonamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.95;1:13:3.31",
        "pkb": "1:14:-7.79",
        "smiles": "O=C([O-])CC(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzoyl-4-hydroxyanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Benzoyl-4-hydroxyanthranilate; N-benzoyl-4-hydroxyanthranilate",
            "KEGG: C04207",
            "MetaCyc: N-BENZOYL-4-HYDROXYANTHRANILATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -3.04,
        "deltagerr": 1.2,
        "formula": "C14H10NO4",
        "id": "cpd02584",
        "inchikey": "OZOUTQJDMGSCPN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "N-Benzoyl-4-hydroxyanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.87;1:10:9.45;1:11:16.22",
        "pkb": "1:10:-6.10;1:19:-4.01",
        "smiles": "O=C(Nc1cc(O)ccc1C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzoyl-4-O-methoxyanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Benzoyl-4-O-methoxyanthranilate; N-Benzoyl-4-methoxyanthranilate; N-benzoyl-4-O-methoxyanthranilate; N-benzoyl-4-methoxyanthranilate",
            "KEGG: C04208",
            "MetaCyc: N-BENZOYL-4-METHOXYANTHRANILATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 20.28,
        "deltagerr": 1.48,
        "formula": "C15H12NO4",
        "id": "cpd02585",
        "inchikey": "NZSBJWOTLHVBNU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "N-Benzoyl-4-O-methoxyanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.85;1:12:15.61",
        "pkb": "1:10:-4.95;1:15:-3.95",
        "smiles": "COc1ccc(C(=O)[O-])c(NC(=O)c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-Oxalyl-L-2,3-diaminopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Carboxycarbonylamino)-L-alanine; L-alpha-Amino-beta-oxalylaminopropionic acid; L-alpha-amino-beta-oxalylaminopropionic acid; N-3-oxalyl-L-2,3-diaminopropanoate; N3-Oxalyl-L-2,3-diaminopropanoate; N3-oxalyl-L-2,3-diaminopropanoate; N3-oxalyl-L-2,3-diaminopropionic acid; beta-N-oxalyl-L-alpha,beta-diaminopropionate; beta-ODAP",
            "KEGG: C04209",
            "MetaCyc: N3-OXALYL-L-23-DIAMINOPROPANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.39,
        "deltagerr": 0.68,
        "formula": "C5H7N2O5",
        "id": "cpd02586",
        "inchikey": "NEEQFPMRODQIKX-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "N3-Oxalyl-L-2,3-diaminopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.54;1:5:15.35;1:11:2.78",
        "pkb": "1:8:8.50;1:10:-6.05",
        "smiles": "[NH3+][C@@H](CNC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_112",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-(L-1-Carboxyethyl)-L-ornithine; N5-(L-1-carboxyethyl)-L-ornithine",
            "KEGG: C04210",
            "MetaCyc: CPD-307",
            "iAO358: cll_112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.32,
        "deltagerr": 1.06,
        "formula": "C8H16N2O4",
        "id": "cpd02587",
        "inchikey": "URXCSHLKVIJKBJ-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "N5-(L-1-Carboxyethyl)-L-ornithine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.50;1:10:1.66",
        "pkb": "1:7:10.68;1:12:9.49",
        "smiles": "[NH3+][C@@H](CCC[NH2+]CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-[(Indol-3-yl)acetyl]-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(6)-[(Indol-3-yl)acetyl]-L-lysine; N6-[(Indol-3-yl)acetyl]-L-lysine; N6-[(Indole-3-yl)acetyl]-L-lysine",
            "KEGG: C04211",
            "MetaCyc: CPD-1061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 145.61,
        "deltagerr": 1.13,
        "formula": "C16H21N3O3",
        "id": "cpd02588",
        "inchikey": "FKIGOUKDKBOZID-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "N6-[(Indol-3-yl)acetyl]-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.40;1:12:15.69;1:20:2.24",
        "pkb": "1:16:-2.19;1:22:9.53",
        "smiles": "[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',5'-Cyclic nucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic nucleotide; Nucleoside 3',5'-cyclic phosphate",
            "KEGG: C04212"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O6PR",
        "id": "cpd02589",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "3',5'-Cyclic nucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.05;1:12:1.83",
        "pkb": "1:5:-4.15;1:8:-3.67",
        "smiles": "*[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hepdp",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-Heptaprenyl diphosphate; all-trans-heptaprenyl diphosphate",
            "AraCyc: ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE",
            "BiGG: hepdp",
            "BrachyCyc: ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE",
            "KEGG: C04216",
            "MetaCyc: ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 283.56,
        "deltagerr": 4.06,
        "formula": "C35H58O7P2",
        "id": "cpd02590",
        "inchikey": "LSJLEXWXRKTZAJ-YUIIPXGZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "all-trans-Heptaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:3.20;1:17:1.77;1:18:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pendp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,10E,14E)-geranylfarnesyl diphosphate; 2,6,10,14-trans-pentaprenyl diphosphate; GFPP; Geranylfarnesyl diphosphate; all-trans-Pentaprenyl diphosphate; all-trans-geranylfarnesyl diphosphate; all-trans-pentaprenyl diphosphate; geranylfarnesyl diphosphate; geranylfarnesyl-PP; geranylfarnesyl-diphosphate; pendp",
            "AraCyc: ALL-TRANS-PENTAPRENYL-DIPHOSPHATE",
            "BiGG: pendp",
            "BrachyCyc: ALL-TRANS-PENTAPRENYL-DIPHOSPHATE",
            "KEGG: C04217",
            "MetaCyc: ALL-TRANS-PENTAPRENYL-DIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 74.89,
        "deltagerr": 2.9,
        "formula": "C25H42O7P2",
        "id": "cpd02591",
        "inchikey": "JMVSBFJBMXQNJW-GIXZANJISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "pendp",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:3.20;1:32:1.77;1:33:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,alpha'-Trehalose 6-mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha, alpha'-trehalose 6-alpha-mycolate; alpha, alpha'-trehalose 6-mycolate; alpha,alpha'-Trehalose 6-mycolate; trehalose 6-alpha-monomycolate; trehalose 6-monomycolate; trehalose-mono-alpha-mycolate; trehalose-mono-mycolate",
            "KEGG: C04218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 417.74,
        "deltagerr": 2.75,
        "formula": "C44H82O13",
        "id": "cpd02592",
        "inchikey": "DIYJLQPZULMTGY-HNBCZZSGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "alpha,alpha'-Trehalose 6-mycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:11.91;1:40:14.55;1:43:12.43;1:44:13.45;1:48:14.16;1:50:12.98;1:51:14.90;1:55:15.32",
        "pkb": "1:35:-3.95;1:40:-3.68;1:43:-3.95;1:44:-3.65;1:48:-3.68;1:50:-3.65;1:51:-2.98;1:55:-2.93",
        "smiles": "CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Aldosyl beta-D-fructoside",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-10463; alpha-D-Aldosyl beta-D-fructoside; alpha-D-Aldosyl1 beta-D-fructoside; alpha-D-Aldosyl2 beta-D-fructoside; alpha-D-aldosylbeta-D-fructoside",
            "BrachyCyc: CPD-10463",
            "KEGG: C04219",
            "MetaCyc: CPD-10463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -377.65,
        "deltagerr": 2.77,
        "formula": "C12H22O11",
        "id": "cpd02593",
        "inchikey": "CZMRCDWAGMRECN-VGJZKMFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "alpha-D-Aldosyl beta-D-fructoside",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.84;1:10:13.51;1:14:13.94;1:17:12.39;1:18:14.77;1:21:14.39;1:22:13.04;1:23:15.23",
        "pkb": "1:9:-4.04;1:10:-3.46;1:14:-3.69;1:17:-3.95;1:18:-2.98;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,2-Dihydrobenzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R)-cyclohexa-3,5-diene-1,2-diol; trans-1,2-Dihydrobenzene-1,2-diol; trans-1,2-dihydrobenzene-1,2-diol",
            "AraCyc: CPD-289",
            "ChlamyCyc: CPD-289",
            "KEGG: C04221",
            "MetaCyc: CPD-289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.3,
        "deltagerr": 1.34,
        "formula": "C6H8O2",
        "id": "cpd02594",
        "inchikey": "YDRSQRPHLBEPTP-PHDIDXHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "trans-1,2-Dihydrobenzene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.47;1:6:14.91",
        "pkb": "1:4:-3.34;1:6:-3.34",
        "smiles": "O[C@@H]1C=CC=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Coumaroyl quinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaroylquinate; p-Coumaroyl quinic acid; trans-(p-coumaroyl)-quinate; trans-5-O-(4-Coumaroyl)-D-quinate; trans-5-O-(4-coumaroyl)-D-quinate; trans-5-O-(4-coumaroyl)quinate",
            "AraCyc: 4-COUMAROYLQUINATE",
            "BrachyCyc: 4-COUMAROYLQUINATE",
            "CornCyc: 4-COUMAROYLQUINATE",
            "KEGG: C12208",
            "MetaCyc: 4-COUMAROYLQUINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.57,
        "deltagerr": 2.02,
        "formula": "C16H17O8",
        "id": "cpd02595",
        "inchikey": "BMRSEYFENKXDIS-OTCYKTEZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "p-Coumaroyl quinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.40;1:20:13.82;1:21:3.36;1:23:15.05;1:24:13.04",
        "pkb": "1:7:-5.95;1:12:-6.82;1:20:-4.02;1:23:-3.23;1:24:-3.59",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-6-Hydroxy-3-oxo-alpha-ionone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-6-Hydroxy-3-oxo-alpha-ionone",
            "KEGG: C04223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.42,
        "deltagerr": 1.33,
        "formula": "C13H18O3",
        "id": "cpd02596",
        "inchikey": "JJRYPZMXNLLZFH-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(+/-)-6-Hydroxy-3-oxo-alpha-ionone",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.37;1:15:19.81",
        "pkb": "1:5:-3.51;1:14:-5.58;1:16:-6.31",
        "smiles": "CC(=O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mcacn",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-But-2-ene-1,2,3-tricarboxylate; (Z)-but-2-ene-1,2,3-tricarboxylate; 2-methyl-cis-aconitase; 2-methyl-cis-aconitate; 2-methylaconitate; cis-2-Methylaconitate; cis-2-methylaconitate",
            "AraCyc: CPD-1136",
            "BiGG: 2mcacn",
            "BrachyCyc: CPD-1136",
            "KEGG: C04225",
            "MetaCyc: CPD-1136"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -171.86,
        "deltagerr": 0.79,
        "formula": "C7H5O6",
        "id": "cpd02597",
        "inchikey": "NUZLRKBHOBPTQV-ARJAWSKDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "cis-2-Methylaconitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.06;1:10:5.42;1:12:3.84",
        "pkb": "",
        "smiles": "C/C(C(=O)[O-])=C(\\CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4,5,6-Tetrahydro-6-oxonicotinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5,6-Tetrahydro-6-oxonicotinate; 1,4,5,6-Tetrahydro-6-oxonicotinic acid; 1,4,5,6-tetrahydro-6-oxonicotinate; 6-Oxo-1,4,5,6-tetrahydronicotinate; 6-oxo-1,4,5,6-tetrahydronicotinate",
            "KEGG: C04226",
            "MetaCyc: CPD-283"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.16,
        "deltagerr": 0.89,
        "formula": "C6H6NO3",
        "id": "cpd02598",
        "inchikey": "SDKCWSUZEUBWLP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "1,4,5,6-Tetrahydro-6-oxonicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.38;1:8:13.31",
        "pkb": "1:10:-5.84",
        "smiles": "O=C1CCC(C(=O)[O-])=CN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octopamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Hydroxyphenyl)-2-aminoethanol; 1-(4-hydroxyphenyl)-2-aminoethanol; D,L-Octopamine; D,L-octopamine; Octopamine; octopamine; p-Hydroxyphenylethanolamine; p-hydroxyphenylethanolamine",
            "EcoCyc: CPD-58",
            "KEGG: C04227",
            "MetaCyc: CPD-58"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -48.93,
        "deltagerr": 0.92,
        "formula": "C8H12NO2",
        "id": "cpd02599",
        "inchikey": "QHGUCRYDKWKLMG-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Octopamine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.28;1:11:9.64",
        "pkb": "1:8:-3.18;1:10:8.98;1:11:-5.96",
        "smiles": "[NH3+]C[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole propanol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(Indol-3-yl)propanol 3-phosphate; 1-(indol-3-yl)propanol 3-phosphate; 3-(1H-indol-3-yl)propyl dihydrogen phosphate; 3-(indol-3-yl)propyl phosphate; Indole propanol phosphate; Indolepropanol phosphate; indole propanol phosphate; indole-3-propanol phosphate; indolepropanol phosphate",
            "CornCyc: CPD-12164",
            "EcoCyc: CPD-12164",
            "KEGG: C04229",
            "MetaCyc: CPD-12164",
            "PlantCyc: CPD-12164"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -69.34,
        "deltagerr": 1.07,
        "formula": "C11H12NO4P",
        "id": "cpd02600",
        "inchikey": "NKEZSFZOUIIZFL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Indole propanol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.17;1:15:1.80;1:16:6.82",
        "pkb": "",
        "smiles": "O=P([O-])([O-])OCCCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Lysolecithin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphocholine; 1-Acyl-sn-glycerol-3-phosphocholine; 1-Acylglycerophosphocholine; 2-Lysolecithin; 2-Lysophosphatidylcholine; alpha-Acylglycerophosphocholine",
            "KEGG: C04230",
            "iRS1563: M_C04230_c",
            "iRS1597: C04230_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H19NO7PR",
        "id": "cpd02601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "2-Lysolecithin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.66;1:13:1.86",
        "pkb": "1:5:-3.40;1:8:-5.26",
        "smiles": "*C(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Deoxyribonucleoside diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyribonucleoside diphosphate",
            "AraGEM: S_2_39__45_Deoxyribonucleoside_32_diphosphate_c",
            "KEGG: C04232",
            "iRS1563: M_C04232_c",
            "iRS1597: C04232_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O9P2R",
        "id": "cpd02602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "2'-Deoxyribonucleoside diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.07;1:12:3.21;1:15:1.77;1:16:7.42",
        "pkb": "1:2:-4.13;1:7:-3.20",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Lysolecithin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Lysolecithin; 1-Lysophosphatidylcholine; 2-Acyl-sn-glycero-3-phosphocholine; 2-Acylglycero-3-phosphocholine; 3-Lysolecithin",
            "AlgaGEM: S_2_45_Acyl_45_sn_45_glycero_45_3_45_phosphocholine_c",
            "KEGG: C04233",
            "iRS1563: M_C04233_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H19NO7PR",
        "id": "cpd02603",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "3-Lysolecithin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.86;1:15:14.58",
        "pkb": "1:15:-2.98;1:19:-5.27",
        "smiles": "*C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Carboxy-D-arabinitol 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-C-((phosphooxy)methyl)-D-ribonic acid; 2-Carboxy-D-arabinitol 1-phosphate; 2-Carboxyarabinitol 1-phosphate; 2-carboxy-D-arabinitol 1-phosphate; 2-carboxy-D-arabinitol-1-phosphate; 2-carboxyarabinitol 1-phosphate; D-Ribonic acid, 2-C-((phosphonooxy)methyl)-",
            "AraCyc: 2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE",
            "KEGG: C04234",
            "MetaCyc: 2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE",
            "PlantCyc: 2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -374.72,
        "deltagerr": 0.35,
        "formula": "C6H10O10P",
        "id": "cpd02604",
        "inchikey": "UJTMIRNFEXKGMS-ZMIZWQJLSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "2-Carboxy-D-arabinitol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.78;1:9:1.37;1:11:6.49;1:12:13.33;1:13:14.60;1:16:3.36;1:17:12.09",
        "pkb": "1:7:-2.97;1:12:-3.53;1:13:-3.82;1:17:-4.71",
        "smiles": "O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3c4mop",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Isopropyl-3-oxosuccinate; (2S)-2-isopropyl-3-oxosuccinate; 2-Oxo-4-methyl-3-carboxypentanoate; 2-isopropyl-3-oxosuccinate; 3-Carboxy-4-methyl-2-oxopentanoate",
            "AraCyc: CPD-7100",
            "BiGG: 3c4mop",
            "BrachyCyc: CPD-7100",
            "KEGG: C04236",
            "MetaCyc: CPD-7100"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -108.02,
        "deltagerr": 0.53,
        "formula": "C7H8O5",
        "id": "cpd02605",
        "inchikey": "HIIZAGQWABAMRR-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "2-isopropyl-3-oxosuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.35;1:9:4.03;1:12:2.93",
        "pkb": "1:6:-9.95",
        "smiles": "CC(C)[C@H](C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-3-methyl-2-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-keto-3-hydroxy-3-methylvalerate; 3-Hydroxy-3-methyl-2-oxopentanoate; 3-Hydroxy-3-methyl-2-oxopentanoic acid; alpha-keto-beta-hydroxy-beta-methylvalerate",
            "BiGG: 3hmop",
            "KEGG: C04237",
            "MetaCyc: CPD-12013"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.98,
        "deltagerr": 0.41,
        "formula": "C6H9O4",
        "id": "cpd02606",
        "inchikey": "YJVOWRAWFXRESP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "3-Hydroxy-3-methyl-2-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40;1:9:3.16",
        "pkb": "1:5:-3.66",
        "smiles": "CCC(C)(O)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Fluorodeoxyuridine monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-fluoro-2-deoxy-uridine 5-monophosphate; 5-Fluorodeoxyuridine monophosphate; dUflMP",
            "AlgaGEM: S_5_45_Fluorodeoxyuridine_32_monophosphate_c",
            "EcoCyc: CPD0-2081",
            "KEGG: C04242",
            "MetaCyc: CPD0-2081",
            "SoyCyc: CPD0-2081"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -283.63,
        "deltagerr": 1.46,
        "formula": "C9H10FN2O8P",
        "id": "cpd02607",
        "inchikey": "HFEKDTCAMMOLQP-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "5-Fluorodeoxyuridine monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.09;1:13:14.01;1:19:1.23;1:20:6.25",
        "pkb": "1:3:-4.31;1:13:-3.24;1:17:-7.82",
        "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Lactoyl-5,6,7,8-tetrahydropterin",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-6-lactoyl-5,6,7,8-tetrahydropterin; 6-Lactoyl-5,6,7,8-tetrahydropterin; 6-lactoyl-5,6,7,8-tetrahydropterin",
            "CornCyc: 6-LACTOYL-5678-TETRAHYDROPTERIN",
            "KEGG: C04244",
            "MetaCyc: 6-LACTOYL-5678-TETRAHYDROPTERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.55,
        "deltagerr": 2.6,
        "formula": "C9H13N5O3",
        "id": "cpd02608",
        "inchikey": "HKCYZTKHPLJZDR-IUYQGCFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "6-Lactoyl-5,6,7,8-tetrahydropterin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.80;1:9:18.96;1:10:7.82;1:12:17.59;1:17:13.67",
        "pkb": "1:4:0.81;1:12:-3.24;1:17:-3.38",
        "smiles": "C[C@H](O)C(=O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amino acid(Tyr-, Trp-, Phe-, Leu-)",
        "abstract_compound": null,
        "aliases": [
            "Name: Amino acid(Tyr-, Trp-, Phe-, Leu-)",
            "KEGG: C04245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.34,
        "deltagerr": 1.01,
        "formula": "C35H47N5O9",
        "id": "cpd02609",
        "inchikey": "OCPCGTMWPUCGIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 677.0,
        "name": "Amino acid(Tyr-, Trp-, Phe-, Leu-)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.16;1:14:2.54;2:11:9.79;2:12:2.00;3:11:2.47;4:8:2.79",
        "pkb": "1:13:9.40;2:10:9.19;2:11:-5.96;3:10:9.45;4:5:9.52",
        "smiles": "CC(C)CC([NH3+])C(=O)[O-].[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-].[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-].[NH3+]C(Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosamine 6-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosamine 6-sulfate; N-acetyl-D-galactosamine 6-O-sulfate; N-acetyl-D-galactosamine 6-sulfate; beta-N-acetyl-D-galactosamine 6-O-sulfate; beta-N-acetyl-D-galactosamine 6-sulfate",
            "KEGG: C04255",
            "MetaCyc: CPD-12565"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.13,
        "deltagerr": 1.75,
        "formula": "C8H14NO9S",
        "id": "cpd02610",
        "inchikey": "WJFVEEAIYIOATH-KEWYIRBNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetyl-D-galactosamine 6-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.68;1:6:14.46;1:8:11.45;1:11:13.27;1:17:-2.13",
        "pkb": "1:6:-3.52;1:7:-4.54;1:8:-4.23;1:11:-3.64;1:13:-1.43",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acgam1p",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosamine 1-phosphate; N-Acetyl-D-glucosamine1-phosphate; N-acetyl-D-mannosamine 1-phosphate; N-acetyl-D-mannosamine-1-P; N-acetyl-D-mannosamine-1-phosphate; N-acetyl-mannosamine-1-P; N-acetyl-mannosamine-1-phosphate",
            "AlgaGEM: S_N_45_Acetyl_45_D_45_glucosamine_32_1_45_phosphate_c",
            "AraGEM: S_N_45_Acetyl_45_D_45_glucosamine_32_1_45_phosphate_c",
            "BiGG: acgam1p",
            "KEGG: C04256",
            "MetaCyc: N-ACETYLD-D-MANNOSAMINE-1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -425.13,
        "deltagerr": 1.61,
        "formula": "C8H14NO9P",
        "id": "cpd02611",
        "inchikey": "FZLJPEPAYPUMMR-ZTVVOAFPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetyl-D-glucosamine1-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.27;1:8:14.20;1:12:13.01;1:16:1.18;1:17:6.24;1:19:14.87",
        "pkb": "1:5:-4.54;1:8:-3.52;1:12:-3.63;1:14:-1.57;1:19:-2.98",
        "smiles": "CC(=O)N[C@@H]1C(OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acmanap",
        "abstract_compound": null,
        "aliases": [
            "Name: ManNAc-6-P; N-Acetyl-D-mannosamine 6-phosphate; N-Acetylmannosamine 6-phosphate; N-acetyl-D-mannosamine 6-phosphate; N-acetyl-D-mannosamine-6-P; N-acetyl-D-mannosamine-6-phosphate; N-acetyl-mannosamine 6-phosphate; N-acetyl-mannosamine-6-P; N-acetyl-mannosamine-6-phosphate; N-acetylmannosamine-6-P",
            "BiGG: acmanap",
            "EcoCyc: N-ACETYL-D-MANNOSAMINE-6P",
            "KEGG: C04257",
            "MetaCyc: N-ACETYL-D-MANNOSAMINE-6P",
            "iAF1260: acmanap"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -425.13,
        "deltagerr": 1.61,
        "formula": "C8H14NO9P",
        "id": "cpd02612",
        "inchikey": "BRGMHAYQAZFZDJ-ZTVVOAFPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetylmannosamine 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.83;1:6:14.48;1:8:11.62;1:10:13.50;1:14:1.22;1:15:6.25",
        "pkb": "1:6:-3.52;1:7:-4.53;1:8:-4.23;1:10:-3.64;1:19:-1.57",
        "smiles": "CC(=O)N[C@@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalpha,Nalpha-Dimethyl-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dimethylhistidine; Nalpha,Nalpha-Dimethyl-L-histidine; Nalpha,Nalpha-dimethyl-L-histidine; nalpha-nalpha-dimethyl-L-histidine",
            "KEGG: C04259",
            "MetaCyc: NALPHANALPHA-DIMETHYL-L-HISTIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.18,
        "deltagerr": 1.63,
        "formula": "C8H13N3O2",
        "id": "cpd02613",
        "inchikey": "IMOBSLOLPCWZKQ-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Nalpha,Nalpha-Dimethyl-L-histidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.10;1:9:1.38",
        "pkb": "1:2:5.84;1:11:9.75",
        "smiles": "C[NH+](C)[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-Bromophenyl)-mercaptopyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-bromophenyl)sulfanyl-2-oxo-propanoic acid; S-(4-Bromophenyl)-mercaptopyruvate; S-(4-bromophenyl)-mercaptopyruvate",
            "KEGG: C04264",
            "MetaCyc: S-4-BROMOPHENYL-MERCAPTOPYRUVATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.36,
        "deltagerr": 1.38,
        "formula": "C9H6BrO3S",
        "id": "cpd02614",
        "inchikey": "QJDFZNIKGFGPCR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "S-(4-Bromophenyl)-mercaptopyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.12;1:6:2.19",
        "pkb": "1:4:-9.90",
        "smiles": "O=C([O-])C(=O)CSc1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,alpha'-Trehalose 6-palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,alpha'-Trehalose 6-palmitate",
            "KEGG: C04265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.02,
        "deltagerr": 1.51,
        "formula": "C28H52O12",
        "id": "cpd02615",
        "inchikey": "VNHFMAKRYDWMAF-FJUFGMPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "alpha,alpha'-Trehalose 6-palmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.91;1:13:14.73;1:16:12.43;1:17:12.98;1:21:14.28;1:23:13.47;1:24:15.21",
        "pkb": "1:8:-3.95;1:9:-4.39;1:13:-3.68;1:16:-3.95;1:17:-3.65;1:21:-3.68;1:23:-3.65;1:24:-2.98",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtdp4addg",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-amino-4,6-dideoxy-D-glucose; dTDP-4-amino-4,6-dideoxy-alpha-D-glucopyranose; dTDP-4-amino-4,6-dideoxy-alpha-D-glucose; dTDP-viosamine",
            "KEGG: C04268",
            "MetaCyc: CPD-472"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -651.64,
        "deltagerr": 2.92,
        "formula": "C16H26N3O14P2",
        "id": "cpd02616",
        "inchikey": "UIVJXHWSIFBBCY-LPGAPTBISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-4-amino-4,6-dideoxy-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.99;1:13:13.82;1:20:3.18;1:24:1.73;1:30:12.35;1:33:14.45",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.95;1:33:-3.51;1:35:8.83",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H]([NH3+])[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6aR,11aR)-3,9-Dihydroxypterocarpan",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3,9-dihydroxypterocarpan; (6aR,11aR)-3,9-Dihydroxypterocarpan; (6aR,11aR)-3,9-dihydroxypterocarpan; 3,9-Dihydroxypterocarpan",
            "AraCyc: CPD-4402",
            "CornCyc: CPD-4402",
            "KEGG: C04271",
            "MetaCyc: CPD-4402",
            "PlantCyc: CPD-4402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.26,
        "deltagerr": 3.58,
        "formula": "C15H12O4",
        "id": "cpd02618",
        "inchikey": "ODMIEGVTNZNSLD-WFASDCNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "(6aR,11aR)-3,9-Dihydroxypterocarpan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.18;1:19:9.79",
        "pkb": "1:4:-5.21;1:11:-4.59;1:18:-5.72;1:19:-5.70",
        "smiles": "Oc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Mandelonitrile beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Mandelonitrile beta-D-glucoside; (S)-mandelonitrile beta-D-glucoside; (S)-prunasin; prulaurasin; sambunigrin",
            "KEGG: C04273",
            "MetaCyc: CPD-20541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.8,
        "deltagerr": 5.22,
        "formula": "C14H17NO6",
        "id": "cpd02620",
        "inchikey": "ZKSZEJFBGODIJW-YOVYLDAJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "(S)-Mandelonitrile beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.23;1:8:12.21;1:13:13.19;1:17:14.27;1:18:14.74",
        "pkb": "1:2:-5.01;1:3:-4.14;1:8:-3.95;1:13:-3.68;1:17:-3.65;1:18:-2.98",
        "smiles": "N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EPNP",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Epoxy-3-(p-Nitrophenoxy)propane; EPNP",
            "KEGG: C04274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9NO4",
        "id": "cpd02621",
        "inchikey": "FPIGOBKNDYAZTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "EPNP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.01;1:13:-4.12",
        "smiles": "O=[N+]([O-])c1ccc(OCC2CO2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Bis-O-sinapoyl-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Bis-O-sinapoyl-beta-D-glucoside; 1,2-bis-O-sinapoyl-beta-D-glucoside; 1,2-di-O-sinapoyl-beta-D-glucose",
            "AraCyc: 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE",
            "BrachyCyc: 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE",
            "KEGG: C04275",
            "MaizeCyc: 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE",
            "MetaCyc: 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.08,
        "deltagerr": 3.94,
        "formula": "C28H32O14",
        "id": "cpd02622",
        "inchikey": "KQDOTXAUJBODDM-STUNQXDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "1,2-Bis-O-sinapoyl-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.70;1:11:14.02;1:15:14.81;1:25:8.99;1:38:9.59",
        "pkb": "1:5:-4.19;1:8:-3.69;1:11:-3.65;1:15:-2.98;1:25:-5.42;1:38:-5.42;1:39:-4.75;1:41:-5.29",
        "smiles": "COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-Diazacyclotetradecane-2,9-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Diazacyclotetradecane-2,9-dione; 1,8-diazacyclotetradecane-2,9-dione; 6-aminohexanoate cyclic dimer; Acd",
            "KEGG: C04277",
            "MetaCyc: CPD-3921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 170.51,
        "deltagerr": 3.02,
        "formula": "C12H22N2O2",
        "id": "cpd02623",
        "inchikey": "HERSSAVMHCMYSQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "1,8-Diazacyclotetradecane-2,9-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.59;1:13:15.06",
        "pkb": "1:4:-0.78;1:16:-1.38",
        "smiles": "O=C1CCCCCNC(=O)CCCCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Guanidino-1-deoxy-scyllo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Guanidino-1-deoxy-scyllo-inositol; 1-guanidino-1-deoxy-scyllo-inositol; Amidino-scyllo-inosamine; amidino-scyllo-inosamine",
            "KEGG: C04280",
            "MetaCyc: CPD-7168"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.92,
        "deltagerr": 2.37,
        "formula": "C7H16N3O5",
        "id": "cpd02624",
        "inchikey": "LXQDZCCPYLOHOJ-CDRYSYESSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "1-Guanidino-1-deoxy-scyllo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.21;1:7:12.52;1:9:13.96;1:10:14.72;1:11:15.45",
        "pkb": "1:5:-3.49;1:7:-3.49;1:9:-3.63;1:10:-3.63;1:11:-3.64;1:12:-2.74;1:15:11.25",
        "smiles": "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1p3h5c",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate; (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate; (3R,5S)-3-hydroxy-1-pyrroline-5-carboxylate; 3-Hydroxy-L-1-pyrroline-5-carboxylate; L-1-Pyrroline-3-hydroxy-5-carboxylate; L-1-pyrroline-3-hydroxy-5-carboxylate; L-1pyrroline-3-hydroxy-5-carboxylate; L-delta1-pyrroline 3-hydroxy-5-carboxylate; pyrroline-hydroxy-carboxylate",
            "AraCyc: PYRROLINE-HYDROXY-CARBOXYLATE",
            "BiGG: 1p3h5c",
            "BrachyCyc: PYRROLINE-HYDROXY-CARBOXYLATE",
            "KEGG: C04281",
            "MetaCyc: PYRROLINE-HYDROXY-CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.52,
        "deltagerr": 1.23,
        "formula": "C5H6NO3",
        "id": "cpd02625",
        "inchikey": "WFOFKRKDDKGRIK-DMTCNVIQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "3-Hydroxy-L-1-pyrroline-5-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.25;1:8:3.72",
        "pkb": "1:4:2.59;1:6:-3.14",
        "smiles": "O=C([O-])[C@@H]1C[C@@H](O)C=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Pyrroline-4-hydroxy-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Pyrroline-4-hydroxy-2-carboxylate; 1-pyrroline-4-hydroxy-2-carboxylate",
            "KEGG: C04282",
            "MetaCyc: CPD-1128"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.66,
        "deltagerr": 0.78,
        "formula": "C5H6NO3",
        "id": "cpd02626",
        "inchikey": "AOMLMYXPXUTBQH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "1-Pyrroline-4-hydroxy-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.51;1:8:3.66",
        "pkb": "1:5:0.53;1:6:-3.03",
        "smiles": "O=C([O-])C1=NCC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Deoxyribonucleoside triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyribonucleoside triphosphate",
            "KEGG: C04283"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O12P3R",
        "id": "cpd02627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "2'-Deoxyribonucleoside triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.07;1:12:3.30;1:16:0.90;1:19:2.53;1:20:7.42",
        "pkb": "1:2:-4.13;1:7:-3.20",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Heptyl-4-hydroxyquinoline-N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Heptyl-4-hydroxyquinoline-N-oxide; 2-Heptyl-4-quinolinol 1-oxide; 2-heptyl-4-hydroxyquinoline n-oxide; 2-heptylquinolin-4-ol 1-oxide; 2-n-heptyl-4-hydroxyquinoline-N-oxide; HOQNO; HQNO",
            "EcoCyc: CPD-7975",
            "KEGG: C04284",
            "MetaCyc: CPD-7975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.89,
        "deltagerr": 1.74,
        "formula": "C16H21NO2",
        "id": "cpd02628",
        "inchikey": "ICTVCUOZYWNYHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "2-Heptyl-4-hydroxyquinoline-N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.60",
        "pkb": "1:8:3.49;1:11:-5.97",
        "smiles": "CCCCCCCc1cc(=O)c2ccccc2n1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dibromo-4-hydroxyphenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dibromo-4-hydroxyphenylpyruvate",
            "KEGG: C04285"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -90.82,
        "deltagerr": 3.14,
        "formula": "C9H4Br2O4",
        "id": "cpd02629",
        "inchikey": "NJXFZTOQSMPMRY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "3,5-Dibromo-4-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.73;1:13:6.75;1:14:1.42",
        "pkb": "1:12:-9.76;1:13:-7.40",
        "smiles": "O=C([O-])C(=O)Cc1cc(Br)c([O-])c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dinitro-4-hydroxyphenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dinitro-4-hydroxyphenylpyruvate; 3,5-dinitro-4-hydroxyphenylpyruvate; dinitro-4-hydroxyphenylpyruvate",
            "KEGG: C04286",
            "MetaCyc: DINITRO-4-HYDROXYPHENYLPYRUVATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H4N2O8",
        "id": "cpd02630",
        "inchikey": "AIXYOVZVCBPJAR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "3,5-Dinitro-4-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:4.40;1:12:14.16;1:18:1.64",
        "pkb": "1:6:-7.50;1:17:-9.76",
        "smiles": "O=C([O-])C(=O)Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_76",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,5R)-3,4,5-Trihydroxy-1,2-cyclohexanedione; (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione; 3,5/4-Trihydroxycyclohexa-1,2-dione; 3,5/4-trihydroxycyclohexa-1,2-dione; 3D-(3,5/4)-Trihydroxycyclohexa-1,2-dione; 3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione; 3D-(3,5/4)-trihydroxycyclohexane-1,2-dione; D-2,3-Diketo 4-deoxy-epi-inositol; D-2,3-Diketo-4-deoxy-epi-inositol; D-2,3-diketo-4-deoxy-epi-inositol; THcHDO",
            "BiGG: dkdi",
            "KEGG: C04287",
            "MetaCyc: CPD-1133",
            "iAG612: cbs_76",
            "iMA945: C06891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.43,
        "deltagerr": 1.69,
        "formula": "C6H8O5",
        "id": "cpd02631",
        "inchikey": "SHFQRUVRUBHHRE-CJPQEGFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "DKDI",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.12;1:6:13.68;1:9:17.50;1:10:15.07",
        "pkb": "1:4:-4.03;1:6:-3.66;1:8:-9.77;1:10:-3.28",
        "smiles": "O=C1C[C@@H](O)[C@H](O)[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3-Methylbut-2-enyl)-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-Methylbut-2-enyl)-L-tryptophan; 4-(3-methylbut-2-enyl)-L-tryptophan; 4-Dimethylallyl-L-tryptophan; 4-L-DMAT",
            "KEGG: C04290",
            "MetaCyc: CPD-460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.17,
        "deltagerr": 1.3,
        "formula": "C16H20N2O2",
        "id": "cpd02632",
        "inchikey": "MZSPRSJAOSKAAT-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "4-(3-Methylbut-2-enyl)-L-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.09;1:17:2.33",
        "pkb": "1:15:9.39",
        "smiles": "CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Dimethylamino)phenylazoxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Dimethylamino)phenylazoxybenzene; 4-(dimethylamino)phenylazoxybenzene",
            "KEGG: C04291",
            "MetaCyc: 4-DIMETHYLAMINOPHENYLAZOXYBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H15N3O",
        "id": "cpd02633",
        "inchikey": "AVLLFBZLCFQWSX-ICFOKQHNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "4-(Dimethylamino)phenylazoxybenzene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-1.87;1:16:3.38",
        "smiles": "CN(C)c1ccc(/N=[N+](\\[O-])c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphonucleoside 3'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphonucleoside 3'-diphosphate; a 5'-phosphonucleoside 3'-diphosphate",
            "KEGG: C04292",
            "MetaCyc: 5-PHOSPHONUCLEOSIDE-3-DIPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O13P3R",
        "id": "cpd02634",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "5'-Phosphonucleoside 3'-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.05;1:13:3.19;1:17:1.12;1:18:6.23;1:20:1.86;1:21:7.45",
        "pkb": "1:5:-4.15;1:8:-3.67",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysoeriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-O-Methylluteolin; 3'-O-methylluteolin; 5,7,4'-Trihydroxy-3'-methoxyflavone; 5,7,4'-trihydroxy-3'-methoxyflavone; Chrysoeriol; chrysoeriol",
            "KEGG: C04293",
            "MetaCyc: 574-TRIHYDROXY-3-METHOXYFLAVONE",
            "PlantCyc: 574-TRIHYDROXY-3-METHOXYFLAVONE",
            "SoyCyc: 574-TRIHYDROXY-3-METHOXYFLAVONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.17,
        "deltagerr": 2.66,
        "formula": "C16H11O6",
        "id": "cpd02635",
        "inchikey": "SCZVLDHREVKTSH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Chrysoeriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.14;1:14:6.58;1:20:9.24",
        "pkb": "1:3:-5.51;1:10:-8.09;1:12:-6.37;1:14:-7.68;1:20:-5.53;1:21:-4.77",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mhetz",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methyl-5-(2'-hydroxyethyl)-thiazole; 4-Methyl-5-(2-hydroxyethyl)-thiazole; 4-Methyl-5--2-hydroxyethyl-thiazole; 4-methyl-5-(2-hydroxyethyl)-thiazole; 4-methyl-5-(beta-hydroxyethyl)thiazole; 5-(2-Hydroxyethyl)-4-methylthiazole; 5-(2-hydroxyethyl)-4-methylthiazole; HET; THZ",
            "AraCyc: THZ",
            "BiGG: 4mhetz",
            "BrachyCyc: THZ",
            "KEGG: C04294",
            "MetaCyc: THZ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.11,
        "deltagerr": 1.27,
        "formula": "C6H9NOS",
        "id": "cpd02636",
        "inchikey": "BKAWJIRCKVUVED-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "4-Methyl-5--2-hydroxyethyl-thiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.62",
        "pkb": "1:2:3.12;1:9:-2.53",
        "smiles": "Cc1ncsc1CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,17beta-Dihydroxy-5-androstene; 3beta,17beta-Dihydroxyandrost-5-ene; Androst-5-ene-3beta,17beta-diol; Androstenediol",
            "KEGG: C04295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.0,
        "deltagerr": 6.88,
        "formula": "C19H30O2",
        "id": "cpd02637",
        "inchikey": "QADHLRWLCPCEKT-LOVVWNRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Androstenediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38;1:21:18.20",
        "pkb": "1:20:-0.77;1:21:-1.51",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-4-dehydro-3,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-3,6-dideoxy-D-erythro-hexos-4-ulose; CDP-3,6-dideoxy-D-glycero-D-glycero-4-hexulose; CDP-4-dehydro-3,6-dideoxy-D-glucose; CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose; CDP-4-keto-3,6-dideoxy-D-xylo--4-hexulose",
            "KEGG: C04297",
            "MetaCyc: CPD-1078",
            "iRR1083: cdpdddg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -627.53,
        "deltagerr": 2.87,
        "formula": "C15H21N3O14P2",
        "id": "cpd02638",
        "inchikey": "DATWFRMXXZBEPM-SNAICPSHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "CDP-4-dehydro-3,6-dideoxy-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.47;1:14:14.09;1:20:3.11;1:24:1.70;1:29:18.09;1:30:13.25",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.33;1:14:-3.66;1:30:-3.59",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-myo-Inositol 1,2-cyclic phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,2-cyclic phosphate; 1D-myo-inositol 1,2-cyclic phosphate; D-myo-Inositol 1,2-cyclic phosphate; D-myo-inositol 1,2-cyclic phosphate",
            "KEGG: C04299",
            "MetaCyc: CPD-1121"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -284.08,
        "deltagerr": 1.94,
        "formula": "C6H10O8P",
        "id": "cpd02639",
        "inchikey": "SXHMVNXROAUURW-FTYOSCRSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "D-myo-Inositol 1,2-cyclic phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.78;1:11:13.18;1:13:12.46;1:14:14.11;1:15:15.17",
        "pkb": "1:11:-3.67;1:13:-3.67;1:14:-3.65;1:15:-3.65",
        "smiles": "O=P1([O-])O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol-17alpha 3-D-glucuronoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Estradiol-17alpha 3-D-glucuronoside; estradiol-17-alpha-3-D-glucuronoside",
            "KEGG: C04300",
            "MetaCyc: ESTRADIOL-ETCETERA-GLUCURONOSIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -225.24,
        "deltagerr": 4.64,
        "formula": "C24H31O8",
        "id": "cpd02640",
        "inchikey": "MUOHJTRCBBDUOW-NTYHXGCWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Estradiol-17alpha 3-D-glucuronoside",
        "notes": [
            "GC"
        ],
        "pka": "1:18:19.38;1:24:19.80;1:26:12.22;1:29:14.76;1:30:13.27;1:31:3.30",
        "pkb": "1:18:-0.88;1:20:-5.36;1:22:-4.34;1:26:-3.95;1:29:-3.69;1:30:-3.73",
        "smiles": "CC12CCC3c4ccc(O[C@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CCC3C1CC[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N(alpha)-t-Butoxycarbonyl-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(alpha)-t-Butoxycarbonyl-L-leucine",
            "KEGG: C04301"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -161.55,
        "deltagerr": 1.03,
        "formula": "C11H20NO4",
        "id": "cpd02641",
        "inchikey": "MDXGYYOJGPFFJL-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "N(alpha)-t-Butoxycarbonyl-L-leucine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:14.30;1:5:4.20",
        "pkb": "",
        "smiles": "CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pran",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-P-ribosyl-anthranilate; 5'-phosphoribosyl-anthranilate; 5-P-ribosyl-anthranilate; 5-phosphoribosyl-anthranilate; N-(5'-phosphoribosyl)-anthranilate; N-(5-Phospho-D-ribosyl)anthranilate; N-(5-Phospho-beta-D-ribosyl)anthranilate; N-(5-Phosphoribosyl)anthranilic acid; N-(5-phospho-D-ribosyl)-anthranilate; N-(5-phospho-beta-D-ribosyl)-anthranilate; N-(5-phosphoribosyl)-anthranilate; N--5-Phospho-D-ribosylanthranilate; N-5-phosphoribosyl-anthranilate",
            "AraCyc: N-5-PHOSPHORIBOSYL-ANTHRANILATE",
            "BiGG: pran",
            "BrachyCyc: N-5-PHOSPHORIBOSYL-ANTHRANILATE",
            "KEGG: C04302",
            "MetaCyc: N-5-PHOSPHORIBOSYL-ANTHRANILATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -252.9,
        "deltagerr": 0.91,
        "formula": "C12H13NO9P",
        "id": "cpd02642",
        "inchikey": "PMFMJXPRNJUYMB-GWOFURMSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "N-5-phosphoribosyl-anthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.06;1:8:12.93;1:12:14.22;1:18:4.48;1:21:1.23;1:22:6.26",
        "pkb": "1:2:-2.12;1:3:-4.32;1:8:-3.78;1:12:-3.66",
        "smiles": "O=C([O-])c1ccccc1N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bz-Arg-p-nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bz-Arg-p-nitroanilide; N-Benzoyl-D-arginine-4-nitroanilide; N-benzoyl-D-arginine-4-nitroanilide",
            "KEGG: C04303",
            "MetaCyc: N-BENZOYL-D-ARGININE-4-NITROANILIDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N6O4",
        "id": "cpd02643",
        "inchikey": "RKDYKIHMFYAPMZ-MRXNPFEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Bz-Arg-p-nitroanilide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.51;1:21:15.15",
        "pkb": "1:3:-0.80;1:11:11.79;1:12:-6.44;1:23:-1.42",
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P1,P2-Bis(5'-adenosyl) triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: P1,P2-Bis(5'-adenosyl) triphosphate",
            "KEGG: C04307"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N10O16P3",
        "id": "cpd02644",
        "inchikey": "ARWCWVFBZSAGRB-UWWQKWQGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 753.0,
        "name": "P1,P2-Bis(5'-adenosyl) triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:27:-0.81;1:29:-1.61;1:30:3.57",
        "pkb": "1:6:-4.37;1:15:5.23;1:44:-7.46;1:45:-0.95;1:48:4.65",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoenol-4-deoxy-3-tetrulosonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphoenol-4-deoxy-3-tetrulosonate",
            "KEGG: C04309",
            "iRS1563: M_C04309_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -302.75,
        "deltagerr": 0.33,
        "formula": "C4H4O7P",
        "id": "cpd02645",
        "inchikey": "FPQJGWWGSNGINK-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Phosphoenol-4-deoxy-3-tetrulosonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.54;1:4:13.05;1:5:3.48;1:11:0.97;1:12:6.16",
        "pkb": "1:4:-4.36",
        "smiles": "C=C(OP(=O)([O-])[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dihydronaphthalene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R, 2S)-1,2-dihydronaphthalene-1,2-diol; (1R,2S)-1,2-Dihydronaphthalene-1,2-diol; (1R,2S)-1,2-dihydro-1,2-dihyroxynaphthalene; (1R,2S)-1,2-dihydronaphthalene-1,2-diol; (1R,2S)-naphthalene-1,2-dihydrodiol; 3,4-dihydronaphthalene-3,4-diol; cis naphthalene dihydrodiol; cis-1,2-Dihydronaphthalene-1,2-diol; cis-1,2-dihydronaphthalene-1,2-diol; cis-1,2-dihydroxy-1,2-dihydronaphthalene",
            "KEGG: C04314",
            "MetaCyc: CIS-12-DIHYDRONAPHTHALENE-12-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.12,
        "deltagerr": 2.25,
        "formula": "C10H10O2",
        "id": "cpd02646",
        "inchikey": "QPUHWUSUBHNZCG-VHSXEESVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "cis-1,2-Dihydronaphthalene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.20;1:12:14.72",
        "pkb": "1:8:-3.51;1:12:-3.37",
        "smiles": "O[C@H]1C=Cc2ccccc2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galbeta1->3acyl1Gro",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-3-O-(beta-D-galactosyl)-sn-glycerol; Gal-beta1->3acyl1Gro; Galbeta1->3acyl1Gro; Mono-beta-D-galactosylacylglycerol; Monogalactosyl-monoacylglycerol; sn-3-D-Galactosyl-sn-2-acylglycerol",
            "KEGG: C04315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17O9R",
        "id": "cpd02647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Galbeta1->3acyl1Gro",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:10:13.18;1:11:14.21;1:12:15.16;1:16:14.67",
        "pkb": "1:2:-4.80;1:4:-4.05;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:16:-2.98;1:20:-5.44",
        "smiles": "*C(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1-Hydroxycyclohexan-1-yl)acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-Hydroxycyclohexan-1-yl)acetyl-CoA; (1-hydroxycyclohexan-1-yl)acetyl-CoA",
            "KEGG: C04316",
            "MetaCyc: CPD-625"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -372.3,
        "deltagerr": 2.64,
        "formula": "C29H44N7O18P3S",
        "id": "cpd02648",
        "inchikey": "PWNCFVRYBIYOCK-SVHODSNWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.0,
        "name": "(1-Hydroxycyclohexan-1-yl)acetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-lyso-sn-glycero-3-phosphocholine; 1-Alkyl-sn-glycero-3-phosphocholine; 1-Organyl-2-lyso-sn-glycero-3-phosphocholine; 1-Radyl-2-lyso-sn-glycero-3-phosphocholine",
            "AlgaGEM: S_1_45_Organyl_45_2_45_lyso_45_sn_45_glycero_45_3_45_phosphocholine_c",
            "KEGG: C04317",
            "TS_Athaliana: met232_c; met232_r"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H19NO6PR",
        "id": "cpd02649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "1-Alkyl-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.76;1:10:1.86",
        "pkb": "1:2:-4.24;1:7:-3.36",
        "smiles": "*OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-O-Demethyl-17-O-deacetylvindoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-O-Demethyl-17-O-deacetylvindoline; 11-O-demethyl-17-O-deacetylvindoline",
            "KEGG: C04318",
            "MetaCyc: 11-O-DEMETHYL-17-O-DEACETYLVINDOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N2O5",
        "id": "cpd02650",
        "inchikey": "MNCVVTFLNVITRD-RLFCDOPRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "11-O-Demethyl-17-O-deacetylvindoline",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.93;1:22:13.97;1:29:9.72",
        "pkb": "1:7:8.44;1:9:-1.35;1:18:-4.59;1:22:-3.58;1:26:-8.35;1:29:-5.98",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccc(O)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydro-2H-Pyrrole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydro-2H-Pyrrole-2-carboxylate; 3,4-dihydro-2H-pyrrole-2-carboxylate; delta-1-Pyrroline-5-carboxylate",
            "KEGG: C04322",
            "MetaCyc: CPD-478"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.93,
        "deltagerr": 1.2,
        "formula": "C5H6NO2",
        "id": "cpd02651",
        "inchikey": "DWAKNKKXGALPNW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "3,4-Dihydro-2H-Pyrrole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.82",
        "pkb": "1:5:6.07",
        "smiles": "O=C([O-])C1CCC=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichloro-4-hydroxyphenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichloro-4-hydroxyphenylpyruvate",
            "KEGG: C04323"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -104.13,
        "deltagerr": 2.32,
        "formula": "C9H4Cl2O4",
        "id": "cpd02652",
        "inchikey": "NPVWMTXVBADMFC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "3,5-Dichloro-4-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.57;1:13:6.45;1:14:2.30",
        "pkb": "1:12:-9.76;1:13:-7.50",
        "smiles": "O=C([O-])C(=O)Cc1cc(Cl)c([O-])c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-2-hydroxy-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate; (1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate; 2-Hydroxy-4-carboxyhexa-2,4-dienedioate; 4-Carboxy-2-hydroxy-cis,cis-muconate; 4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate; 4-carboxy-2-hydroxy-cis,cis-muconate; 4-carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate",
            "KEGG: C04324",
            "MetaCyc: CPD-12849"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -220.56,
        "deltagerr": 0.68,
        "formula": "C7H3O7",
        "id": "cpd02653",
        "inchikey": "QWLUKZXOQAQUFQ-DXLKSGPOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-Carboxy-2-hydroxy-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.31;1:10:11.36;1:11:3.99;1:13:2.63",
        "pkb": "1:10:-6.71",
        "smiles": "O=C([O-])/C=C(\\C=C(\\O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mpetz",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-4-methyl-5-(2-phosphonooxyethyl)-thiazole; 4-Methyl-5-(2-phosphoethyl)-thiazole; 4-Methyl-5-(2-phosphoethyl)thiazole; 4-Methyl-5-(2-phosphono-oxyethyl)-thiazole; 4-Methyl-5-(2-phosphono-oxyethyl)thiazole; 4-Methyl-5--2-phosphoethyl-thiazole; 4-methyl-5-(2- phosphoethyl)-thiazole; 4-methyl-5-(2-phosphoethyl)-thiazole; 4-methyl-5-(2-phosphonooxyethyl)thiazole; 4-methyl-5-(2-phosphooxyethyl)thiazole; 4-methyl-5-(beta-hydroxyethyl)thiazole phosphate; HET-P; THZ-P",
            "AraCyc: THZ-P",
            "BiGG: 4mpetz",
            "BrachyCyc: THZ-P",
            "KEGG: C04327",
            "MetaCyc: THZ-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -219.61,
        "deltagerr": 1.27,
        "formula": "C6H8NO4PS",
        "id": "cpd02654",
        "inchikey": "OCYMERZCMYJQQO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "4-Methyl-5--2-phosphoethyl-thiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:1.61;1:13:6.69",
        "pkb": "1:2:2.58",
        "smiles": "Cc1ncsc1CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-Methenyltetrahydromethanopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-Methenyl-5,6,7,8-tetrahydromethanopterin; 5,10-Methenyltetrahydromethanopterin; 5,10-methenyl-5,6,7,8-tetrahydromethanopterin; 5,10-methenyl-H4MPT; 5,10-methenyl-tetrahydromethanopterin; 5,10-methenyltetrahydromethanopterin; N5,N10-Methenyltetrahydromethanopterin; N5,N10-methenyl-5,6,7,8-tetrahydromethanopterin; N5,N10-methenyltetrahydromethanopterin; methenyl-H4MPT",
            "KEGG: C04330",
            "MaizeCyc: METHENYLTETRAHYDROMETHANOPTERIN",
            "MetaCyc: METHENYLTETRAHYDROMETHANOPTERIN",
            "RiceCyc: METHENYLTETRAHYDROMETHANOPTERIN",
            "SorghumCyc: METHENYLTETRAHYDROMETHANOPTERIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -529.04,
        "deltagerr": 3.48,
        "formula": "C31H41N6O16P",
        "id": "cpd02655",
        "inchikey": "RANKJVUGLXUXOL-CAFBYHECSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.0,
        "name": "5,10-Methenyltetrahydromethanopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.78;1:28:13.83;1:30:14.52;1:37:12.19;1:39:12.98;1:43:1.77;1:50:4.05;1:53:3.22",
        "pkb": "1:28:-3.61;1:30:-3.52;1:37:-3.95;1:39:-3.68",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N2C=[N+](c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dmlz",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dimethyl-8-(1-D-ribityl)lumazine; 6,7-Dimethyl-8-(D-ribityl)lumazine; 6,7-dimethyl-8-(1-D-ribityl)lumazine; 6-7-Dimethyl-8--1-D-ribityllumazine",
            "AraCyc: DIMETHYL-D-RIBITYL-LUMAZINE",
            "BiGG: dmlz",
            "BrachyCyc: DIMETHYL-D-RIBITYL-LUMAZINE",
            "KEGG: C04332",
            "MetaCyc: DIMETHYL-D-RIBITYL-LUMAZINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 29.4,
        "deltagerr": 1.55,
        "formula": "C13H17N4O6",
        "id": "cpd02656",
        "inchikey": "SXDXRJZUAJBNFL-XKSSXDPKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "6-7-Dimethyl-8--1-D-ribityllumazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.97;1:18:14.94;1:20:12.85;1:22:13.96;1:23:15.84",
        "pkb": "1:4:0.22;1:7:-5.60;1:18:-3.36;1:20:-3.62;1:22:-3.52;1:23:-2.97",
        "smiles": "Cc1nc2c(=O)[n-]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,1' dianhydride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,1' dianhydride; Bis-D-fructose 2',1:2,1'-dianhydride; Di-D-fructose 1,2'; Di-D-fructose 1,2'; 2,1' dianhydride; Difructose anhydride I",
            "KEGG: C04333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -364.54,
        "deltagerr": 7.23,
        "formula": "C12H20O10",
        "id": "cpd02657",
        "inchikey": "DKOQIDXJOZQKIG-IYDDCBTQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,1' dianhydride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.81;1:13:13.50;1:14:14.54;1:20:15.06;1:21:14.01;1:22:12.39",
        "pkb": "1:3:-4.78;1:4:-4.10;1:11:-4.04;1:13:-3.69;1:14:-2.98;1:20:-2.98;1:21:-3.69;1:22:-4.04",
        "smiles": "OC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N(alpha)-Benzyloxycarbonyl-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(alpha)-Benzyloxycarbonyl-L-leucine; N(alpha)-benzyloxycarbonyl-L-leucine",
            "KEGG: C04335",
            "MetaCyc: CPD-199"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.5,
        "deltagerr": 1.16,
        "formula": "C14H18NO4",
        "id": "cpd02658",
        "inchikey": "USPFMEKVPDBMCG-LBPRGKRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "N(alpha)-Benzyloxycarbonyl-L-leucine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.13;1:18:3.96",
        "pkb": "",
        "smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Glycolyl-D-mannosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Glycolyl-D-mannosamine 6-phosphate",
            "KEGG: C04336"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -315.21,
        "deltagerr": 0.49,
        "formula": "C8H14NO10P",
        "id": "cpd02659",
        "inchikey": "VKPOEZPMXKUZBS-BOSCHMPASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "N-Glycolyl-D-mannosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.51;1:6:14.11;1:8:11.50;1:10:13.13;1:14:1.22;1:15:6.25;1:19:14.70",
        "pkb": "1:6:-3.52;1:7:-4.38;1:8:-4.23;1:10:-3.64;1:19:-3.39",
        "smiles": "O=C(CO)N[C@@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ngamma-Nitro-L-arginine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: N(G)-Nitro-L-arginine methyl ester; N(omega)-Nitro-L-arginine methyl ester; Ngamma-Nitro-L-arginine methyl ester",
            "KEGG: C04337"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H17N5O4",
        "id": "cpd02660",
        "inchikey": "KCWZGJVSDFYRIX-YFKPBYRVSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "Ngamma-Nitro-L-arginine methyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:16.97;1:11:10.95",
        "pkb": "1:2:-5.18;1:10:8.03;1:11:-5.29;1:15:6.96;1:16:-7.50",
        "smiles": "COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dtdp4addg",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-D-fucosamine; TDP-D-fucosamine (misleading); TDP-FucN; TDP-fucosamine; TDP-fucosamine (misleading); dTDP-4-amino-4,6-dideoxy-D-galactose; dTDP-4-amino-4,6-dideoxy-alpha-D-galactose; dTDP-alpha-D-fucosamine; dTDP-alpha-D-fucosamine (misleading); dTDP-thomosamine",
            "BiGG: dtdp4addg",
            "EcoCyc: TDP-D-FUCOSAMINE",
            "KEGG: C04346",
            "MetaCyc: TDP-D-FUCOSAMINE",
            "iAF1260: dtdp4addg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -651.64,
        "deltagerr": 2.92,
        "formula": "C16H26N3O14P2",
        "id": "cpd02661",
        "inchikey": "UIVJXHWSIFBBCY-FQLHZTMTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-4-amino-4,6-dideoxy-D-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.99;1:13:13.82;1:20:3.18;1:24:1.73;1:30:12.35;1:33:14.45",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.95;1:33:-3.51;1:35:8.83",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@H]([NH3+])[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malylcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-4-malyl-CoA; (2S)-malyl-CoA; (3S)-3-Carboxy-3-hydroxypropanoyl-CoA; (3S)-3-Carboxy-3-hydroxypropionyl-CoA; (3S)-3-carboxy-3-hydroxypropanoyl-CoA; (3S)-3-carboxy-3-hydroxypropionyl-CoA; (S)-Malyl-CoA; (S)-malyl-CoA; L-Malyl-CoA; L-malyl-CoA; Malyl-CoA; malyl-CoA",
            "KEGG: C04348",
            "MetaCyc: CPD-208",
            "RiceCyc: CPD-208",
            "iSO783: malylcoa"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -550.05,
        "deltagerr": 2.0,
        "formula": "C25H35N7O20P3S",
        "id": "cpd02662",
        "inchikey": "HJQWLHMLMCDAEL-ZTGLTYRUSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 879.0,
        "name": "Malyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.01;1:34:0.91;1:35:5.94;1:49:0.82;1:54:3.58",
        "pkb": "1:41:-1.06;1:43:4.90;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "46dh25dohxn",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4,6-Dihydroxy-2,5-dioxohexanoate; (4S)-4,6-dihydroxy-2,5-dioxohexanoate; 2,5-Diketo-3-deoxy-D-gluconate; 2,5-didehydro-3-deoxy-L-galactonate; 2,5-diketo-3-deoxy-D-gluconate; 2,5-diketo-3-deoxygluconate; 3-Deoxy-D-glycero-2,5-hexodiulosonate; 3-deoxy-D-glycero-2,5-hexodiulosonate; DKII",
            "AlgaGEM: S__40_4S_41__45_4_44_6_45_Dihydroxy_45_2_44_5_45_dioxohexanoate_c",
            "BiGG: 46dh25dohxn",
            "KEGG: C04349",
            "MetaCyc: CPD-343",
            "iAG612: cbs_59"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.53,
        "deltagerr": 0.36,
        "formula": "C6H7O6",
        "id": "cpd02663",
        "inchikey": "IBGYNIRCYXIAON-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "2,5-Diketo-3-deoxy-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.47;1:4:13.08;1:10:13.98;1:11:2.74",
        "pkb": "1:4:-3.61;1:7:-8.46;1:9:-9.76;1:10:-3.33",
        "smiles": "O=C([O-])C(=O)C[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-Hydroxyphenylacetaldehyde-oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-(4-hydroxyphenyl)acetaldehyde oxime; (E)-4-Hydroxyphenylacetaldehyde-oxime; (E)-4-hydroxyphenylacetaldehyde oxime; (E)-4-hydroxyphenylacetaldoxime; (E)-p-hydroxyphenylacetaldehyde oxime",
            "KEGG: C04350",
            "MetaCyc: CPD-2205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.86,
        "deltagerr": 3.29,
        "formula": "C8H9NO2",
        "id": "cpd02664",
        "inchikey": "TVXJJNJGTDWFLD-RMKNXTFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "(E)-4-Hydroxyphenylacetaldehyde-oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.37;1:11:10.64",
        "pkb": "1:9:2.41;1:10:-5.96",
        "smiles": "O/N=C/Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-Methylimino-1-phenylpropan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Methylimino-1-phenylpropan-1-ol; (R)-2-methylimino-1-phenylpropan-1-ol",
            "KEGG: C04351",
            "MetaCyc: CPD-2221"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 19.68,
        "deltagerr": 3.29,
        "formula": "C10H14NO",
        "id": "cpd02665",
        "inchikey": "WJOBFSVTSCWIDG-NGPGYTDTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "(R)-2-Methylimino-1-phenylpropan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.35",
        "pkb": "1:9:6.97;1:11:-3.52",
        "smiles": "C/[NH+]=C(\\C)[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4ppcys",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4'-Phosphopantothenoyl-L-cysteine; (R)-4'-phospho-N-pantothenoyl-L-cysteine; (R)-4'-phosphopantothenoyl-L-cysteine; 4'-P-N-pantothenoylcysteine; 4'-phospho-N-pantothenoylcysteine; 4'-phosphopantothenoylcysteine; 4-P-N-pantothenoylcysteine; N-((R)-4-Phosphopantothenoyl)-L-cysteine; N-((R)-4-phosphopantothenoyl)-L-cysteine; N-(-R-4-Phosphopantothenoyl)-L-cysteine; N-[(R)-4'-Phosphopantothenoyl]-L-cysteine; N-[(R)-4'-phosphopantothenoyl]-L-cysteine; PPC; R-4'-phosphopantothenoyl-L-cysteine",
            "AraCyc: R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE",
            "BiGG: 4ppcys",
            "BrachyCyc: R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE",
            "KEGG: C04352",
            "MetaCyc: R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -219.43,
        "deltagerr": 1.44,
        "formula": "C12H20N2O9PS",
        "id": "cpd02666",
        "inchikey": "XQYALQVLCNHCFT-CBAPKCEASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "(R)-4'-Phosphopantothenoyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.69;1:7:15.97;1:11:1.78;1:12:6.82;1:18:15.42;1:21:10.05;1:24:3.49",
        "pkb": "1:4:-3.81",
        "smiles": "CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-4-Hydroxyphenylacetaldehyde-oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-[p-hydroxyphenylacetaldehyde oxime]; (Z)-4-Hydroxyphenylacetaldehyde oxime; (Z)-4-Hydroxyphenylacetaldehyde-oxime; (Z)-4-hydroxyphenylacetaldehyde oxime; (Z)-[(4-hydroxyphenyl)acetaldehyde oxime]; (Z)-[4-Hydroxyphenylacetaldehyde oxime]; (Z)-p-hydroxyphenylacetaldehyde oxime; 4-Hydroxyphenylacetaldehyde oxime; 4-Hydroxyphenylacetaldoxime; 4-hydroxyphenylacetaldehyde oxime; p-hydroxyphenylacetaldehyde oxime; p-hydroxyphenylacetaldoxime",
            "AraCyc: CPD-1041",
            "ChlamyCyc: CPD-1041",
            "CornCyc: CPD-1041",
            "KEGG: C04353",
            "MetaCyc: CPD-1041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.86,
        "deltagerr": 3.29,
        "formula": "C8H9NO2",
        "id": "cpd02667",
        "inchikey": "TVXJJNJGTDWFLD-TWGQIWQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "(Z)-4-Hydroxyphenylacetaldehyde-oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.37;1:11:10.64",
        "pkb": "1:9:2.41;1:10:-5.96",
        "smiles": "O/N=C\\Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-beta-D-Glucuronosyl-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1->2)-beta-D-Glucuronosyl-D-glucuronate; 1,2-beta-D-Glucuronosyl-D-glucuronate; 1,2-beta-D-glucosyluronate-D-glucuronate; 1,2-beta-D-glucuronosyl-D-glucuronate",
            "KEGG: C04354",
            "MetaCyc: 12-BETA-D-GLUCURONOSYL-D-GLUCURONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -307.33,
        "deltagerr": 0.62,
        "formula": "C12H16O13",
        "id": "cpd02668",
        "inchikey": "IMNADAQGVSDVMI-CCLDAEICSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "1,2-beta-D-Glucuronosyl-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.21;1:8:12.29;1:17:11.30;1:18:13.55;1:19:3.47;1:21:19.81;1:22:13.00;1:24:2.86",
        "pkb": "1:8:-3.95;1:17:-4.41;1:18:-3.73;1:22:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-Dimethylphenyl)ethane-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-Dimethylphenyl)ethane-1,2-diol; 1-(3,4-dimethylphenyl)ethane-1,2-diol",
            "MetaCyc: 1-34-DIMETHYLPHENYLETHANE-12-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.79,
        "deltagerr": 0.91,
        "formula": "C10H14O2",
        "id": "cpd02669",
        "inchikey": "KVNYZDJRJUBWOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "1-(3,4-Dimethylphenyl)ethane-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.59;1:12:13.71",
        "pkb": "1:11:-2.97;1:12:-3.34",
        "smiles": "Cc1ccc(C(O)CO)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Deoxy-D-altro-heptulose 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxy-D-altro-heptulose 7-phosphate; 1-deoxy-D-altro-heptulose 7-phosphate; 1-deoxy-D-altro-heptulose-7-phosphate",
            "KEGG: C04359",
            "MetaCyc: 1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -292.65,
        "deltagerr": 0.35,
        "formula": "C7H13O9P",
        "id": "cpd02670",
        "inchikey": "QIIZYFWCULOBMW-GBNDHIKLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "1-Deoxy-D-altro-heptulose 7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.72;1:9:13.04;1:10:15.15;1:11:14.09;1:12:12.17;1:15:1.49;1:17:6.52",
        "pkb": "1:9:-3.65;1:10:-3.54;1:11:-3.69;1:12:-3.95",
        "smiles": "CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O,2-O,6-O-Trigalloyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,6-Trigalloylglucose; 1,2,6-tri-O-gallose-beta-D-glucopyranose; 1,2,6-trikis-O-galloyl-beta-D-glucose; 1-O,2-O,6-O-Trigalloyl-beta-D-glucose",
            "KEGG: C04360",
            "MetaCyc: CPD-8947",
            "PlantCyc: CPD-8947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -424.03,
        "deltagerr": 4.78,
        "formula": "C27H24O18",
        "id": "cpd02671",
        "inchikey": "LLENXGNWVNSBQG-VFTFQOQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.0,
        "name": "1-O,2-O,6-O-Trigalloyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.96;1:21:8.58;1:22:11.51;1:31:14.06;1:32:7.63;1:33:13.47;1:43:12.23;1:44:8.11",
        "pkb": "1:20:-5.55;1:21:-6.71;1:22:-5.55;1:31:-5.55;1:32:-6.71;1:33:-5.55;1:43:-5.55;1:44:-6.71",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-Carboxyethenyl)-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-Carboxyethenyl)-cis,cis-muconate; 3-(2-carboxyethenyl)-cis,cis-muconate",
            "KEGG: C04366",
            "MetaCyc: CPD-1069"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -131.05,
        "deltagerr": 0.96,
        "formula": "C9H5O6",
        "id": "cpd02672",
        "inchikey": "WKDXBDTUVVLFQV-CCAGOZQPSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "3-(2-Carboxyethenyl)-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.29;1:11:3.88;1:14:4.47",
        "pkb": "",
        "smiles": "O=C([O-])C=C(/C=C\\C(=O)[O-])/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,5-Diiodo-4-hydroxyphenyl)lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,5-Diiodo-4-hydroxyphenyl)lactate; 3-(3,5-diiodo-4-hydroxyphenyl)lactate; beta-(3,5-diiodo-4-hydroxyphenyl)lactate; diiodo-4-hydroxyphenyl-lactate",
            "KEGG: C04367",
            "MetaCyc: DIIODO-HYDROXYPHENYL-LACTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -36.58,
        "deltagerr": 2.15,
        "formula": "C9H7I2O4",
        "id": "cpd02673",
        "inchikey": "ZPJHINFPRQWKIH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "3-(3,5-Diiodo-4-hydroxyphenyl)lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.23;1:13:7.26;1:15:2.16",
        "pkb": "1:12:-3.84;1:13:-6.97",
        "smiles": "O=C([O-])C(O)Cc1cc(I)c(O)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-amino-3-(4-hydroxyphenyl)propanoate; (S)-beta-tyrosine; 3-Amino-3-(4-hydroxyphenyl)propanoate; 3-amino-3-(4-hydroxyphenyl)propanoate; CPD-16631; beta-Tyrosine",
            "KEGG: C04368",
            "MetaCyc: CPD-16631; CPD-232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.74,
        "deltagerr": 0.66,
        "formula": "C9H11NO3",
        "id": "cpd02674",
        "inchikey": "JYPHNHPXFNEZBR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "beta-Tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.22;1:12:3.57",
        "pkb": "1:7:-5.96;1:11:9.91",
        "smiles": "[NH3+]C(CC(=O)[O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Mercapto-2-mercaptomethylpropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Mercapto-2-mercaptomethylpropanoate; 3-mercapto-2-mercaptomethylpropanoate",
            "KEGG: C04371",
            "MetaCyc: 3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -5.0,
        "deltagerr": 1.65,
        "formula": "C4H7O2S2",
        "id": "cpd02675",
        "inchikey": "KRHAHEQEKNJCSD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "3-Mercapto-2-mercaptomethylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.56;1:7:9.87;1:8:10.49",
        "pkb": "",
        "smiles": "O=C([O-])C(CS)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-L-Alanyl-1-O-phosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-L-Alanyl-1-O-phosphatidylglycerol; 3-O-L-alanyl-1-O-phosphatidylglycerol; 3-phosphatidyl-(3'-O-L-alanyl)glycerol; alanyl-phosphatidylglycerol",
            "KEGG: C04372",
            "MetaCyc: 3-O-L-ALANYL-1-O-PHOSPHATIDYLGLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18NO11PR2",
        "id": "cpd02676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3-O-L-Alanyl-1-O-phosphatidylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.89;1:19:13.66",
        "pkb": "1:19:-3.40;1:23:-5.56;1:24:-4.96;1:25:-7.51;1:26:7.34",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COC(=O)[C@H](C)[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etiocholan-3alpha-ol-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Hydroxy-5beta-androstan-17-one; 3alpha-Hydroxyetiocholan-17-one; Etiocholan-3alpha-ol-17-one; Etiocholanolone",
            "AlgaGEM: S_3alpha_45_Hydroxy_45_5beta_45_androstan_45_17_45_one_c",
            "BiGG: ahandrostan",
            "KEGG: C04373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd02677",
        "inchikey": "QGXBDMJGAMFCBF-BNSUEQOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Etiocholan-3alpha-ol-17-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:18.30",
        "pkb": "1:16:-1.36;1:21:-7.48",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fgam",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-P-ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-phosphoribosyl-N-formylglycinamide; 5'-phosphoribosyl-N-formylglycineamide; 5'-phosphoribosyl-formylglycinamide; 5'-phosphoribosylformylglycinamide; 5-phosphoribosyl-N-formalglycineamide; FGAR; N-Formyl-GAR; N-Formylglycinamide ribonucleotide; N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide; N2-Formyl-N1--5-phospho-D-ribosylglycinamide; N2-formyl-N1-(5-phospho-D-ribosyl)glycinamide; N2-formyl-N1-(5-phospho-beta-D-ribosyl)glycinamide",
            "AraCyc: 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE",
            "BiGG: fgam",
            "BrachyCyc: 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE",
            "KEGG: C04376",
            "MetaCyc: 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -417.4,
        "deltagerr": 1.81,
        "formula": "C8H13N2O9P",
        "id": "cpd02678",
        "inchikey": "VDXLUNDMVKSKHO-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "N-Formyl-GAR",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.41;1:7:12.61;1:9:14.04;1:12:1.23;1:13:6.25;1:17:15.56",
        "pkb": "1:2:-4.32;1:7:-3.78;1:9:-3.66;1:20:-1.53",
        "smiles": "O=CNCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-Methylenetetrahydromethanopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-Methylenetetrahydromethanopterin; 5,10-methylene-5,6,7,8-tetrahydromethanopterin; 5,10-methylene-H4MPT; 5,10-methylene-tetrahydromethanopterin; N5,N10-Methylenetetrahydromethanopterin; N5,N10-methylene-5,6,7,8-tetrahydromethanopterin; N5,N10-methylenetetrahydromethanopterin; methylene-H4MPT",
            "BiGG: mleneh4spt",
            "KEGG: C04377",
            "MetaCyc: METHYLENETETRAHYDROMETHANOPTERIN",
            "RiceCyc: METHYLENETETRAHYDROMETHANOPTERIN",
            "SorghumCyc: METHYLENETETRAHYDROMETHANOPTERIN"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -525.72,
        "deltagerr": 3.47,
        "formula": "C31H42N6O16P",
        "id": "cpd02679",
        "inchikey": "GBMIGEWJAPFSQI-CAFBYHECSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "5,10-Methylenetetrahydromethanopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.81;1:29:13.14;1:38:12.22;1:40:13.98;1:44:1.80;1:50:4.05;1:52:3.23",
        "pkb": "1:4:0.67;1:29:-3.61;1:38:-3.95;1:40:-3.68",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-alpha-D-Ribosyladenine 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(5-phospho-alpha-D-ribosyl)adenine; 7-alpha-D-Ribosyladenine 5'-phosphate; 7-alpha-D-ribosyladenine 5'-phosphate; adenine ribotide phosphate",
            "KEGG: C04378",
            "MetaCyc: CPD-20826"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -132.2,
        "deltagerr": 0.58,
        "formula": "C10H12N5O7P",
        "id": "cpd02680",
        "inchikey": "NVOIXARBSSLBAS-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "7-alpha-D-Ribosyladenine 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.46;1:18:13.98;1:21:1.22;1:22:6.26",
        "pkb": "1:8:-2.60;1:9:3.54;1:11:-4.65;1:16:-3.85;1:18:-3.67",
        "smiles": "Nc1ncnc2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,11alpha-Epoxypregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,11-alpha-epoxypregn-4-ene-3,20-dione; 9,11alpha-Epoxypregn-4-ene-3,20-dione",
            "KEGG: C04379",
            "MetaCyc: 911-ALPHA-EPOXYPREGN-4-ENE-320-DIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28O3",
        "id": "cpd02681",
        "inchikey": "FFMULFMLARAIRH-OUZKAEIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "9,11alpha-Epoxypregn-4-ene-3,20-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:14:18.11;1:23:19.42",
        "pkb": "1:5:-4.17;1:22:-5.12;1:24:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenosine 5'-(gamma-thio)triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ATP-gamma-S; ATPgammaS; Adenosine 5'-(gamma-thio)triphosphate; Adenosine 5-O-(3-thiotriphophate); Adenosine- 5'- O- (3- thiotriphosphate)",
            "KEGG: C13742",
            "MetaCyc: ATPGAMMAS",
            "PlantCyc: ATPGAMMAS",
            "SoyCyc: ATPGAMMAS"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O12P3S",
        "id": "cpd02682",
        "inchikey": "NLTUCYMLOPLUHL-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "Adenosine 5'-(gamma-thio)triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.60;1:21:3.10;1:26:0.79;1:29:8.45;1:30:0.69",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-3.85;1:15:4.93",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrostreptomycin 3'alpha-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrostreptomycin 3'alpha-phosphate",
            "KEGG: C04382"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -576.0,
        "deltagerr": 4.91,
        "formula": "C21H43N7O15P",
        "id": "cpd02683",
        "inchikey": "SEGYNYCECWFUID-HZYVHMACSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Dihydrostreptomycin 3'alpha-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:42:1.54;1:43:6.55;1:44:12.11",
        "pkb": "1:20:-5.00;1:32:-2.78;1:34:11.28;1:36:10.68;1:38:8.11;1:44:-4.13",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)COP(=O)([O-])[O-])O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)",
            "KEGG: C04385"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -301.62,
        "deltagerr": 3.03,
        "formula": "C24H21O11",
        "id": "cpd02684",
        "inchikey": "OHNRTHKUHQUYJX-XWXRQGFWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.20;1:27:14.74;1:28:13.21;1:34:3.49",
        "pkb": "1:4:-6.58;1:6:-5.14;1:17:-4.30;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:32:-7.29",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccccc3)oc3ccccc3c2=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26dapime",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-LL-2,6-diaminoheptanedioate; N-acetyl-L,L-2,6-diaminoheptanedioate; N-acetyl-L,L-2,6-diaminopimelate; N-acetyl-L,L-DAP; N-acetyl-LL-2,6-diaminopimelate; N2-Acetyl-LL-2,6-diaminoheptanedioate; N2-Acetyl-LL-2,6-diaminopimelate; N2-acetyl-L,L-2,6-diaminoheptanedioate; N6-Acetyl-L-2,6-diaminoheptanedioate; N6-Acetyl-L-2,6-diaminopimelate; N6-Acetyl-LL-2,6-diaminoheptanedioate; N6-Acetyl-LL-2,6-diaminopimelate; N6-acetyl-L,L-2,6-diaminoheptanedioate; N6-acetyl-L,L-2,6-diaminopimelate; N6-acetyl-L-2,6-diaminoheptanedioate",
            "BiGG: n6all26d",
            "KEGG: C04390",
            "MetaCyc: CPD-1771",
            "RiceCyc: CPD-1771",
            "iAG612: cbs_479"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.2,
        "deltagerr": 0.67,
        "formula": "C9H15N2O5",
        "id": "cpd02685",
        "inchikey": "KYVLWJXMCBZDRL-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "N-acetyl-LL-2,6-diaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.61;1:7:3.90;1:15:2.02",
        "pkb": "1:11:-1.80;1:14:9.53",
        "smiles": "CC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XppppX",
        "abstract_compound": null,
        "aliases": [
            "Name: P1,P4-Bis(5'-xanthosyl) tetraphosphate; XppppX",
            "AlgaGEM: S_P1_44_P4_45_Bis_40_5_39__45_xanthosyl_41__32_tetraphosphate_c",
            "AraGEM: S_P1_44_P4_45_Bis_40_5_39__45_xanthosyl_41__32_tetraphosphate_c",
            "KEGG: C04392",
            "iRS1597: C04392_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -856.28,
        "deltagerr": 2.22,
        "formula": "C20H22N8O23P4",
        "id": "cpd02686",
        "inchikey": "PNTZPNDMKHCLNV-MHARETSRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 866.0,
        "name": "XppppX",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.85;1:15:8.73;1:23:2.79;1:27:0.59;1:31:1.73;1:35:3.39;1:49:17.46;1:53:9.33",
        "pkb": "",
        "smiles": "O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(=O)[nH]c65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptideglycan(N-acetyl-D-glucosamine)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptideglycan(N-acetyl-D-glucosamine); Peptidoglycan(N-acetyl-D-glucosamine)",
            "KEGG: C04394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H30N3O11R3",
        "id": "cpd02687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 868.0,
        "name": "Peptideglycan(N-acetyl-D-glucosamine)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Methyl-3-phospho-1-thio-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-hydroxy-2-methylsulfanylcarbonyl-ethoxy)phosphonic acid; S-Methyl-3-phospho-1-thio-D-glycerate; S-methyl-3-phospho-1-thio-D-glycerate",
            "KEGG: C04399",
            "MetaCyc: S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -242.51,
        "deltagerr": 0.89,
        "formula": "C4H7O6PS",
        "id": "cpd02688",
        "inchikey": "VSSDMJHMYISZJU-GSVOUGTGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "S-Methyl-3-phospho-1-thio-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.36;1:5:6.38;1:9:12.29",
        "pkb": "1:9:-4.01;1:11:-6.40",
        "smiles": "CSC(=O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucosyl-1-phosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucosyl-1-phosphoundecaprenol",
            "KEGG: C04403"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -107.06,
        "deltagerr": 5.81,
        "formula": "C61H100O9P",
        "id": "cpd02689",
        "inchikey": "IGWCSVFNNDSUBK-AHBBERBXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1007.0,
        "name": "beta-D-Glucosyl-1-phosphoundecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:12.21;1:22:14.42;1:23:1.58;1:25:13.20;1:26:15.03",
        "pkb": "1:13:-4.40;1:18:-3.96;1:22:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-4-Hydroxycyclohexanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxycyclohexane-1-carboxylic acid; 4-hydroxycyclohexanecarboxylate; trans-4-Hydroxycyclohexanecarboxylate; trans-4-hydroxycyclohexanecarboxylate",
            "KEGG: C04404",
            "MetaCyc: 4-HYDROXYCYCLOHEXANECARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.44,
        "deltagerr": 1.61,
        "formula": "C7H11O3",
        "id": "cpd02690",
        "inchikey": "HCFRWBBJISAZNK-IZLXSQMJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "trans-4-Hydroxycyclohexanecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.51;1:10:18.16",
        "pkb": "1:10:-1.42",
        "smiles": "O=C([O-])[C@H]1CC[C@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hmbcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA; (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA; (2S,3S)-3-hydroxy-2-methylbutyryl-CoA; (S)-3-Hydroxy-2-methylbutyryl-CoA; (S)-3-hydroxy-2-methylbutyryl-CoA; 2-methyl-3-hydroxy-butyryl-CoA; 2-methyl-3-hydroxybutyryl-CoA; 3-Hydroxy-2-methyl-butyryl-CoA; 3-hydroxy-2-methylbutyryl-CoA; M_3_Hydroxy_2_methyl_butyryl_CoA",
            "AraCyc: 2-METHYL-3-HYDROXY-BUTYRYL-COA",
            "BiGG: 3hmbcoa",
            "BrachyCyc: 2-METHYL-3-HYDROXY-BUTYRYL-COA",
            "KEGG: C04405",
            "MetaCyc: 2-METHYL-3-HYDROXY-BUTYRYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -416.58,
        "deltagerr": 1.94,
        "formula": "C26H40N7O18P3S",
        "id": "cpd02691",
        "inchikey": "PEKYNTFSOBAABV-LQUDNSJZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 864.0,
        "name": "2-methyl-3-hydroxy-butyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cmusa",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E)-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate; 2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate; 2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate; 2-Amino-3-carboxymuconate semialdehyde; 2-amino-3-(3-oxoprop-1-en-1-yl)-but-2-enedioate; 2-amino-3-carboxymuconate semialdehyde; 2-amino-3-carboxymuconate-6-semialdehyde; aminocarboxymuconate semialdehyde",
            "BiGG: cmusa",
            "BrachyCyc: 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI",
            "CornCyc: 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI",
            "KEGG: C04409",
            "MetaCyc: 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.11,
        "deltagerr": 0.9,
        "formula": "C7H6NO5",
        "id": "cpd02692",
        "inchikey": "KACPVQQHDVBVFC-PMRVSPHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2-Amino-3-carboxymuconate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.95;1:12:2.86",
        "pkb": "1:5:6.89;1:10:-6.43",
        "smiles": "[NH3+]/C(C(=O)[O-])=C(\\C=C\\C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3c2hmp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-3-Isopropylmalate; (2R,3S)-3-isopropylmalate; 2-D-threo-Hydroxy-3-carboxy-isocaproate; 2-D-threo-hydroxy-3-carboxy-isocaproate; 3-Carboxy-2-hydroxy-4-methylpentanoate; 3-Isopropylmalate; 3-carboxy-2-hydroxy-4-methylpentanoate; 3-isopropylmalate; beta-isopropylmalate",
            "AraCyc: 2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE",
            "BiGG: 3c2hmp",
            "BrachyCyc: 2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE",
            "KEGG: C04411",
            "MetaCyc: 2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -97.2,
        "deltagerr": 0.47,
        "formula": "C7H10O5",
        "id": "cpd02693",
        "inchikey": "RNQHMTFBUSSBJQ-CRCLSJGQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "3-Isopropylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.04;1:9:5.52;1:12:3.68",
        "pkb": "1:6:-4.02",
        "smiles": "CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-Glucosyl-4-hydroxycinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-Glucosyl-4-hydroxycinnamate; 4-O-beta-D-glucosyl-4-hydroxycinnamate",
            "KEGG: C04415",
            "MetaCyc: CPD-457"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.96,
        "deltagerr": 1.13,
        "formula": "C15H17O8",
        "id": "cpd02694",
        "inchikey": "LJFYQZQUAULRDF-FDGSXQGBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "4-O-beta-D-Glucosyl-4-hydroxycinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.20;1:8:14.42;1:10:15.03;1:11:12.20;1:22:3.53",
        "pkb": "1:3:-3.65;1:5:-4.30;1:8:-3.68;1:10:-2.98;1:11:-3.95;1:12:-5.36",
        "smiles": "O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Ergosta-7,22-diene-3beta,5-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-alpha-ergosta-7, 22-diene-3-beta,5-diol; 5alpha-Ergosta-7,22-diene-3beta,5-diol",
            "KEGG: C04416",
            "MetaCyc: ERGOSTA-ETCETERA-BETA-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.25,
        "deltagerr": 9.54,
        "formula": "C28H46O2",
        "id": "cpd02695",
        "inchikey": "KKCUYJKFHVZXJO-AWKCEKCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "5alpha-Ergosta-7,22-diene-3beta,5-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.15;1:24:15.31",
        "pkb": "1:18:-3.15;1:24:-2.73",
        "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-L-phenylalanyl-L-diiodotyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-phenylalanyl-L-diiodotyrosine; N-Acetylphenylalanyl-3,5-diiodotyrosine",
            "KEGG: C04418"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 92.56,
        "deltagerr": 2.17,
        "formula": "C20H19I2N2O5",
        "id": "cpd02696",
        "inchikey": "DWIHCEZUWCRUES-IRXDYDNUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "N-Acetyl-L-phenylalanyl-L-diiodotyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.26;1:12:13.54;1:19:2.65;1:21:12.04",
        "pkb": "1:8:-6.97;1:20:-4.82;1:24:-1.95",
        "smiles": "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Fructofuranose 1,2':2,3'-dianhydride",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructofuranose 1,2':2,3'-dianhydride",
            "KEGG: C04420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -368.34,
        "deltagerr": 7.23,
        "formula": "C12H20O10",
        "id": "cpd02697",
        "inchikey": "KSRQDWNGXKYIDO-IYDDCBTQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "D-Fructofuranose 1,2':2,3'-dianhydride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.03;1:14:13.43;1:18:12.85;1:19:15.04;1:20:13.93;1:22:14.51",
        "pkb": "1:7:-4.11;1:10:-4.04;1:14:-3.69;1:15:-4.98;1:18:-3.69;1:19:-2.98;1:20:-3.45;1:22:-2.98",
        "smiles": "OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sl26da",
        "abstract_compound": null,
        "aliases": [
            "Name: L,L-SDAP; N-Succinyl-L-2,6-diaminoheptanedioate; N-Succinyl-L-2,6-diaminopimelate; N-Succinyl-LL-2,6-diaminoheptanedioate; N-Succinyl-LL-2,6-diaminopimelate; N-Succinyl-LL-2-6-diaminoheptanedioate; N-succinyl-L,L-2,6-diaminopimelate; N-succinyl-L-2,6-diaminoheptanedioate; N-succinyl-LL-2,6-diaminoheptanedioate",
            "BiGG: sl26da",
            "EcoCyc: N-SUCCINYLLL-2-6-DIAMINOPIMELATE",
            "KEGG: C04421",
            "MetaCyc: N-SUCCINYLLL-2-6-DIAMINOPIMELATE",
            "SorghumCyc: N-SUCCINYLLL-2-6-DIAMINOPIMELATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -115.86,
        "deltagerr": 0.82,
        "formula": "C11H16N2O7",
        "id": "cpd02698",
        "inchikey": "GLXUWZBUPATPBR-BQBZGAKWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "N-Succinyl-L-2,6-diaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.14;1:7:3.57;1:17:4.35;1:19:1.89",
        "pkb": "1:10:-1.99;1:16:9.53",
        "smiles": "[NH3+][C@@H](CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicotinamide hypoxanthine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicotinamide hypoxanthine dinucleotide",
            "KEGG: C04423"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -349.54,
        "deltagerr": 1.66,
        "formula": "C21H25N6O15P2",
        "id": "cpd02699",
        "inchikey": "DGVSIBCCYUVRNA-NNYOXOHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 663.0,
        "name": "Nicotinamide hypoxanthine dinucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.56;1:15:8.93;1:18:13.56;1:22:3.27;1:26:1.86;1:34:14.17;1:36:11.90;1:43:11.36",
        "pkb": "1:14:-3.85;1:18:-3.67;1:34:-3.73;1:36:-4.22",
        "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mpdhl",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Methylpropanoyl)-dihydrolipoamide; S-(2-Methylpropionyl)-dihydrolipoamide; S-(2-methylpropanoyl)-dihydrolipoamide; S-(2-methylpropionyl)-dihydrolipoamide",
            "AlgaGEM: S_S_45__40_2_45_Methylpropanoyl_41__45_dihydrolipoamide_c",
            "AraGEM: S_S_45__40_2_45_Methylpropanoyl_41__45_dihydrolipoamide_c",
            "BiGG: 2mpdhl",
            "KEGG: C04424",
            "MetaCyc: CPD-281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.75,
        "deltagerr": 1.39,
        "formula": "C12H23NO2S2",
        "id": "cpd02700",
        "inchikey": "XZUKURPVWDTXGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "S-(2-Methylpropionyl)-dihydrolipoamide",
        "notes": [
            "GC"
        ],
        "pka": "1:15:16.64;1:16:10.06",
        "pkb": "1:8:-6.08;1:17:-1.38",
        "smiles": "CC(C)C(=O)SC(CCS)CCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amob",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Adenosyl-4-methylthio-2-oxobutanoate; S-adenosyl-4-methylsulfanyl-2-oxobutanoate; S-adenosyl-4-methylthio-2-oxobutanoate",
            "AraCyc: S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE",
            "BiGG: amob",
            "BrachyCyc: S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE",
            "KEGG: C04425",
            "MetaCyc: S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.4,
        "deltagerr": 3.68,
        "formula": "C15H19N5O6S",
        "id": "cpd02701",
        "inchikey": "UOKVQQMBGVMXPU-CJPDYEHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "S-Adenosyl-4-methylthio-2-oxobutanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.44;1:16:18.46;1:18:13.95;1:22:19.32;1:26:2.72",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:3.97;1:16:-6.38;1:18:-3.68",
        "smiles": "C[S+](CCC(=O)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-D-galactosamine 4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-galactosamine 4-sulfate",
            "KEGG: C04426",
            "MetaCyc: UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -871.4,
        "deltagerr": 3.29,
        "formula": "C17H24N3O20P2S",
        "id": "cpd02702",
        "inchikey": "ITVFJXYJMFKBES-RXKPRGQLSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 684.0,
        "name": "UDP-N-acetyl-D-galactosamine 4-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.86;1:8:13.33;1:17:1.74;1:22:-1.72;1:26:3.18;1:34:14.14;1:36:12.62;1:39:9.70",
        "pkb": "1:8:-3.55;1:34:-3.66;1:36:-3.79",
        "smiles": "CC(=O)N[C@H]1C(OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-beta-D-mannosaminouronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-ManNAcA; UDP-N-acetyl-D-mannosaminouronate; UDP-N-acetyl-D-mannosaminouronic-acid; UDP-N-acetyl-beta-D-mannosaminouronate; UDP-N-acetyl-mannosaminouronic acid",
            "BiGG: uacmamu",
            "EcoCyc: UDP-MANNACA",
            "KEGG: C04427",
            "MetaCyc: UDP-MANNACA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -575.74,
        "deltagerr": 1.39,
        "formula": "C17H22N3O18P2",
        "id": "cpd02703",
        "inchikey": "DZOGQXKQLXAPND-XHUKORKBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "UDP-N-acetyl-beta-D-mannosaminouronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.77;1:10:9.70;1:20:2.95;1:24:1.72;1:30:12.05;1:31:19.44;1:36:13.38;1:39:3.61",
        "pkb": "1:9:-3.79;1:36:-3.72",
        "smiles": "CC(=O)N[C@@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galactosyl-N-acetyllactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Galactosyl-N-acetyllactosamine",
            "KEGG: C04428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.58,
        "deltagerr": 1.03,
        "formula": "C20H35NO16",
        "id": "cpd02704",
        "inchikey": "DOTQRWNRHKNWIL-MOBJFDSMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "alpha-D-Galactosyl-N-acetyllactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.48;1:12:13.22;1:14:12.42;1:20:12.85;1:25:13.63;1:29:15.04;1:33:11.40;1:34:12.00",
        "pkb": "1:8:-3.65;1:12:-3.68;1:14:-3.95;1:20:-3.95;1:25:-3.68;1:29:-3.65;1:33:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxymethylenebut-2-en-4-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Carboxymethylenebut-2-en-4-olide; cis-4-Carboxymethylenebut-2-en-4-olide; cis-4-carboxymethylenebut-2-en-4-olide; cis-dienelactone",
            "AlgaGEM: S_cis_45_4_45_Carboxymethylenebut_45_2_45_en_45_4_45_olide_c",
            "ChlamyCyc: 4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE",
            "KEGG: C04431",
            "MaizeCyc: 4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE",
            "MetaCyc: 4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.79,
        "deltagerr": 1.05,
        "formula": "C6H3O4",
        "id": "cpd02705",
        "inchikey": "AYFXPGXAZMFWNH-ARJAWSKDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "4-Carboxymethylenebut-2-en-4-olide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.83",
        "pkb": "1:7:-6.95",
        "smiles": "O=C([O-])/C=C1/C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-3,7-Dimethylocta-1,6-diene-3,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E)-8-Hydroxylinalool; (6E)-8-hydroxylinalool; (E)-3,7-Dimethylocta-1,6-diene-3,8-diol; (E)-3,7-dimethylocta-1,6-dien-3,8-diol",
            "KEGG: C04433",
            "MetaCyc: E-37-DIMETHYLOCTA-16-DIEN-38-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.81,
        "deltagerr": 0.81,
        "formula": "C10H18O2",
        "id": "cpd02706",
        "inchikey": "NSMIMJYEKVSYMT-RMKNXTFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "(E)-3,7-Dimethylocta-1,6-diene-3,8-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.46;1:12:16.64",
        "pkb": "1:5:-1.29;1:12:-2.08",
        "smiles": "C=CC(C)(O)CC/C=C(\\C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Oxalomesaconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate; (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate; (E)-3-carboxy-5-oxo-2-hexenedioic-acid; (E)-4-Oxobut-1-ene-1,2,4-tricarboxylate; 4-Oxalmesaconic acid; 4-Oxalomesaconate; 4-oxalmesaconic acid; 4-oxalomesaconate; OMAketo; gamma-oxalomesaconate",
            "KEGG: C04434",
            "MetaCyc: 4-OXALOMESACONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -220.56,
        "deltagerr": 0.68,
        "formula": "C7H3O7",
        "id": "cpd02707",
        "inchikey": "ODTDYYZJDQGKQT-NSCUHMNNSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-Oxalomesaconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.55;1:7:3.26;1:11:3.97;1:13:2.41",
        "pkb": "1:10:-9.76",
        "smiles": "O=C([O-])/C=C(\\CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2-Methyl-5-isopropylhexa-2,5-dienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2-Methyl-5-isopropylhexa-2,5-dienal; (Z)-2-methyl-5-isopropylhexa-2,5-dienal; cis-2-Methyl-5-isopropylhexa-2,5-dienal; cis-2-methyl-5-isopropylhexa-2,5-dienal",
            "KEGG: C04435",
            "MetaCyc: Z-2-METHYL-5-ISOPROPYLHEXA-25-DIENAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.88,
        "deltagerr": 1.04,
        "formula": "C10H16O",
        "id": "cpd02708",
        "inchikey": "KDMDLRXLBMMBSU-UITAMQMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "cis-2-Methyl-5-isopropylhexa-2,5-dienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.33",
        "smiles": "C=C(C/C=C(/C)C=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(5-Phosphoribosyl)imidazole-4-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5-Phosphoribosyl)imidazole-4-acetate; 1-(5-phosphoribosyl)imidazole-4-acetate",
            "KEGG: C04437",
            "MetaCyc: 1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -381.16,
        "deltagerr": 1.73,
        "formula": "C10H12N2O9P",
        "id": "cpd02709",
        "inchikey": "RDQUQBHPMYFYMX-PEBGCTIMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "1-(5-Phosphoribosyl)imidazole-4-acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.46;1:9:13.98;1:12:1.22;1:13:6.51;1:21:3.40",
        "pkb": "1:3:-4.69;1:7:-3.85;1:9:-3.67;1:17:5.90",
        "smiles": "O=C([O-])Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caphis",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-Carboxy-3-aminopropyl)-L-histidine; 2-(3-amino-3-carboxypropyl)-L-histidine; 2-(3-carboxy-3-aminopropyl)-L-histidine; 2-(3-carboxy-3-aminopropyl)-L-histidine in eEF-2; 2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE; 2-[(3S)-3-Amino-3-carboxypropyl]-L-histidine-[translation elongation factor 2]; 2-amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid; EF-2 2-(3-carboxy-3-aminopropyl)-L-histidine; Elongation factor 2 2-(3-carboxy-3-aminopropyl)-L-histidine; Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine; diphthine intermediate in eEF-2",
            "AraCyc: 2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE",
            "BiGG: caphis",
            "BrachyCyc: 2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE",
            "KEGG: C04441",
            "MetaCyc: 2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N5O4R2",
        "id": "cpd02710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2-(3-Carboxy-3-aminopropyl)-L-histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.66;1:6:13.43;1:13:12.56;1:21:2.23",
        "pkb": "1:9:1.63;1:15:6.12;1:20:9.51",
        "smiles": "*NC(=O)[C@H](Cc1c[nH]c(CC[C@H]([NH3+])C(=O)[O-])n1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ddg6p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-6-phospho-D-gluconate; 2-Dehydro-3-deoxy-D-gluconate 6-phosphate; 2-Dehydro-3-deoxy-D-gluconate6-phosphate; 2-Keto-3-deoxy-6-phosphogluconate; 2-dehydro-3-deoxy-6-phospho-D-gluconate; 2-dehydro-3-deoxy-D-gluconate 6-phosphate; 2-dehydro-3-deoxy-D-gluconate-6-phosphate; 2-keto-3-deoxy-6-P-gluconate; 2-keto-3-deoxy-6-phospho-D-gluconate; 2-keto-3-deoxy-6-phospho-gluconate; 2-keto-3-deoxy-6-phosphogluconate; 2-keto-3-deoxygluconate-6-P; 3-deoxy-D-erythro-hex-2-ulosonate-6-phosphate; 3-deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate; 6-Phospho-2-dehydro-3-deoxy-D-gluconate; 6-p-2-k-3-deo-gluconate; 6-phospho-2-dehydro-3-deoxy-D-gluconate; 6-phospho-2-dehydro-3-deoxygluconate; 6-phospho-2-keto-3-deoxygluconate; KDGP; KDPG",
            "BiGG: 2ddg6p",
            "CornCyc: 2-KETO-3-DEOXY-6-P-GLUCONATE",
            "EcoCyc: 2-KETO-3-DEOXY-6-P-GLUCONATE",
            "KEGG: C04442",
            "MetaCyc: 2-KETO-3-DEOXY-6-P-GLUCONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -346.74,
        "deltagerr": 0.57,
        "formula": "C6H8O9P",
        "id": "cpd02711",
        "inchikey": "OVPRPPOVAXRCED-WVZVXSGGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2-Keto-3-deoxy-6-phosphogluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.98;1:10:1.48;1:12:6.62;1:13:13.33;1:14:14.91",
        "pkb": "1:13:-3.51;1:14:-3.27;1:15:-9.71",
        "smiles": "O=C([O-])C(=O)C[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-Methylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5,7-Tetrahydroxy-3-methoxyflavone; 3',4',5,7-tetrahydroxy-3-methoxyflavone; 3-Methoxy-5,7,3',4'-tetrahydroxyflavone; 3-O-Methylquercetin; 3-O-methylquercetin; 3-methoxy-5,7,3',4'-tetrahydroxyflavone; 3-methoxyluteolin",
            "AraCyc: 3457-TETRAHYDROXY-3-METHOXYFLAVONE",
            "BrachyCyc: 3457-TETRAHYDROXY-3-METHOXYFLAVONE",
            "KEGG: C04443",
            "MaizeCyc: 3457-TETRAHYDROXY-3-METHOXYFLAVONE",
            "MetaCyc: 3457-TETRAHYDROXY-3-METHOXYFLAVONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.43,
        "deltagerr": 2.73,
        "formula": "C16H11O7",
        "id": "cpd02712",
        "inchikey": "WEPBGSIAWZTEJR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3-O-Methylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.66;1:20:7.88;1:21:6.38;1:22:12.09",
        "pkb": "1:10:-6.67;1:17:-6.74;1:18:-4.87;1:19:-9.87;1:20:-6.40;1:21:-7.70;1:22:-6.32",
        "smiles": "COc1c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7,4'-Tri-O-methylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5-Dihydroxy-3,4',7-trimethoxyflavone; 3,5-dihydroxy-3,4',7-trimethoxyflavone; 3,7,4'-Tri-O-methylquercetin; 3,7,4'-tri-O-methylquercetin; 3,7,4'-trimethylquercetin; 35-dihydroxy-347-trimethoxyflavone; ayanin",
            "AraCyc: CPD-10510",
            "BrachyCyc: CPD-10510",
            "KEGG: C04444",
            "MaizeCyc: CPD-10510",
            "MetaCyc: CPD-10510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.83,
        "deltagerr": 2.82,
        "formula": "C18H16O7",
        "id": "cpd02713",
        "inchikey": "KPCRYSMUMBNTCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3,7,4'-Tri-O-methylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.15;1:22:9.48",
        "pkb": "1:10:-6.71;1:17:-4.89;1:18:-5.37;1:19:-9.89;1:20:-6.45;1:21:-4.40;1:22:-5.13",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dehydrothiomorpholine-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dehydrothiomorpholine-3-carboxylate; 3,4-dehydrothiomorpholine-3-carboxylate; 5,6-dihydro-2H-1,4-thiazine-3-carboxylate",
            "KEGG: C04445",
            "MetaCyc: 34-DEHYDRO-14-THIOMORPHOLINE-3-CARBOXY"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.99,
        "deltagerr": 1.36,
        "formula": "C5H6NO2S",
        "id": "cpd02714",
        "inchikey": "HRXJCQXGAHSUJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "3,4-Dehydrothiomorpholine-3-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.80",
        "pkb": "1:3:1.11",
        "smiles": "O=C([O-])C1=NCCSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,4-Dihydroxypyridin-1-yl)-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,4-Dihydroxypyridin-1-yl)-L-alanine",
            "KEGG: C04446"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.77,
        "deltagerr": 0.96,
        "formula": "C8H9N2O4",
        "id": "cpd02715",
        "inchikey": "WZNJWVWKTVETCG-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "3-(3,4-Dihydroxypyridin-1-yl)-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:5.25;1:6:6.02;1:13:0.54",
        "pkb": "1:4:-6.97;1:6:-6.53;1:12:11.38",
        "smiles": "[NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carboxy-4-methoxy-N-methyl-2-pyridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carboxy-4-methoxy-N-methyl-2-pyridone; 3-carboxy-4-methoxy-N-methyl-2-pyridone",
            "KEGG: C04447",
            "MetaCyc: 3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE",
            "PlantCyc: 3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.95,
        "deltagerr": 1.14,
        "formula": "C8H8NO4",
        "id": "cpd02716",
        "inchikey": "RYHGOZKWYMCMKG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "3-Carboxy-4-methoxy-N-methyl-2-pyridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.56",
        "pkb": "1:6:-4.71;1:8:-5.61",
        "smiles": "COc1ccn(C)c(=O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omaenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Carboxy-2-hydroxyhexa-2,4-dienedioate",
            "BiGG: omaenol",
            "KEGG: C04451",
            "iJN746: omaenol"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -220.56,
        "deltagerr": 0.68,
        "formula": "C7H3O7",
        "id": "cpd02717",
        "inchikey": "QWLUKZXOQAQUFQ-QEFWFIIXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-Carboxy-2-hydroxyhexa-2,4-dienedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.72;1:10:11.36;1:11:5.22;1:13:3.00",
        "pkb": "1:10:-6.71",
        "smiles": "O=C([O-])/C=C(/C=C(\\O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitrophenol-alpha-D-galactopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitrophenol-alpha-D-galactopyranoside; 4-nitrophenyl-beta-D-galactoside; p-nitrophenyl-beta-D-galactoside; pNPbetaGal",
            "KEGG: C04452",
            "MetaCyc: CPD-9116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd02718",
        "inchikey": "IFBHRQDFSNCLOZ-YBXAARCKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "4-Nitrophenol-alpha-D-galactopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.20;1:10:14.42;1:14:13.20;1:15:15.03",
        "pkb": "1:3:-4.31;1:4:-5.39;1:6:-3.95;1:10:-3.68;1:14:-3.65;1:15:-2.98",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-Methyl-5alpha-cholest-7-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-Methyl-5alpha-cholest-7-en-3-one; 4alpha-methyl-5alpha-cholest-7-en-3-one",
            "AraCyc: 4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON",
            "BrachyCyc: 4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON",
            "ChlamyCyc: 4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON",
            "KEGG: C04453",
            "MetaCyc: 4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.14,
        "deltagerr": 6.85,
        "formula": "C28H46O",
        "id": "cpd02719",
        "inchikey": "OWKGVPXWOHLTSL-LIUJFMQASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "4alpha-Methyl-5alpha-cholest-7-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.41",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5aprbu",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-2,6-dioxy-4-(5'-phospho-D-ribitylamino)pyrimidine; 5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine; 5-Amino-6-(5'-phospho-D-ribitylamino)uracil; 5-Amino-6-(5'-phosphoribitylamino)uracil; 5-Amino-6-(5-phospho-D-ribitylamino)uracil; 5-Amino-6-(5-phosphoribitylamino)uracil; 5-Amino-6--5-phosphoribitylaminouracil; 5-amino-6-(5'-phosphoribitylamino)uracil; 5-amino-6-(5-phospho-D-ribitylamino)uracil; 5-amino-6-(5-phosphoribitylamino)uracil; 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate",
            "AraCyc: CPD-1086",
            "BiGG: 5aprbu",
            "BrachyCyc: CPD-1086",
            "KEGG: C04454",
            "MetaCyc: CPD-1086"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -244.89,
        "deltagerr": 1.54,
        "formula": "C9H15N4O9P",
        "id": "cpd02720",
        "inchikey": "RQRINYISXYAZKL-RPDRRWSUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "5-Amino-6--5-phosphoribitylaminouracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.64;1:8:8.48;1:15:14.11;1:16:15.16;1:17:13.23;1:21:1.49;1:23:6.51",
        "pkb": "1:1:-2.74;1:15:-3.54;1:16:-3.35;1:17:-3.62",
        "smiles": "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_72",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-5-keto-D-gluconic acid 6-phosphate; 2-deoxy-5-keto-D-gluconate 6-phosphate; 2-deoxy-5-keto-D-gluconic acid 6-phosphate; 2-deoxy-5-keto-D-gluconic-acid-6-phosphate; 5-Dehydro-2-deoxy-D-gluconate 6-phosphate; 5-dehydro-2-deoxy-D-gluconate 6-phosphate; 6-Phospho-5-dehydro-2-deoxy-D-gluconate; 6-phospho-5-dehydro-2-deoxy-D-gluconate; DKHP",
            "BiGG: d5kgp",
            "KEGG: C04456; C06893",
            "MetaCyc: CPD-645",
            "iAG612: cbs_72",
            "iMA945: C06893"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -347.09,
        "deltagerr": 0.31,
        "formula": "C6H8O9P",
        "id": "cpd02721",
        "inchikey": "OLUPOJQIFXQXIT-CVYQJGLWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "DKHP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.37;1:5:16.56;1:8:14.87;1:12:3.88;1:14:1.18;1:15:6.31",
        "pkb": "1:4:-3.96;1:8:-3.34",
        "smiles": "O=C([O-])C[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrostreptomycin 6,3''-bis-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrostreptomycin 6,3''-bis-phosphate",
            "KEGG: C04458"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -349.43,
        "deltagerr": 3.7,
        "formula": "C21H42N7O18P2",
        "id": "cpd02722",
        "inchikey": "CWOLTUKRSULKST-PNUZMXECSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "Dihydrostreptomycin 6,3''-bis-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.15;1:40:0.82;1:41:5.85;1:44:1.42;1:45:6.45",
        "pkb": "1:10:-4.10;1:19:8.52;1:38:10.92;1:48:11.46",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosamine 1,6-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosamine 1,6-bisphosphate; N-Acetyl-alpha-D-glucosamine 1,6-bisphosphate; N-acetyl-D-glucosamine-1,6-P2; N-acetyl-D-glucosamine-1,6-diphosphate",
            "KEGG: C04461",
            "MetaCyc: N-ACETYL-D-GLUCOSAMINE-1-6-P"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -637.63,
        "deltagerr": 1.61,
        "formula": "C8H13NO12P2",
        "id": "cpd02723",
        "inchikey": "WBYIPZVSBSKNQR-FMDGEEDCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "N-Acetyl-D-glucosamine 1,6-bisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.32;1:10:14.37;1:13:0.90;1:14:5.94;1:16:13.03;1:21:1.50;1:22:6.54",
        "pkb": "1:10:-3.52;1:16:-3.64;1:18:-1.58",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sl2a6o",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-(Succinylamino)-6-oxoheptanedioate; N-Succinyl-2-L-amino-6-oxoheptanedioate; N-Succinyl-2-amino-6-oxo-L-pimelic acid; N-Succinyl-L-2-amino-6-oxoheptanedioate; N-Succinyl-L-2-amino-6-oxopimelate; N-Succinyl-epsilon-keto-L-aminopimelic acid; N-succinyl-2-amino-6-ketopimelate; N-succinyl-L-2-amino-6-oxoheptanedioate; succinyl-epsilon-keto-alpha-aminopimelate",
            "BiGG: sl2a6o",
            "EcoCyc: N-SUCCINYL-2-AMINO-6-KETOPIMELATE",
            "KEGG: C04462",
            "MetaCyc: N-SUCCINYL-2-AMINO-6-KETOPIMELATE",
            "RiceCyc: N-SUCCINYL-2-AMINO-6-KETOPIMELATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -178.9,
        "deltagerr": 0.82,
        "formula": "C11H12NO8",
        "id": "cpd02724",
        "inchikey": "SDVXSCSNVVZWDD-LURJTMIESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "N-Succinyl-L-2-amino-6-oxopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.92;1:7:3.51;1:17:4.36;1:19:2.78",
        "pkb": "1:10:-1.99",
        "smiles": "O=C([O-])CCC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,alpha'-Trehalose 6,6'-bismycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha, alpha'-trehalose 6,6'-bismycolate; alpha,alpha'-Trehalose 6,6'-bismycolate; trehalose 6,6'-dimycolate",
            "KEGG: C04465",
            "MetaCyc: ALPHAALPHA-TREHALOSE-66-BISMYCOLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 998.75,
        "deltagerr": 5.39,
        "formula": "C76H142O15",
        "id": "cpd02725",
        "inchikey": "VTTNQXWXPJHFRB-DJPNOUAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1294.0,
        "name": "alpha,alpha'-Trehalose 6,6'-bismycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:64:11.91;1:69:14.56;1:72:12.43;1:73:13.46;1:77:14.17;1:79:12.98;1:88:14.90;1:91:15.32",
        "pkb": "1:64:-3.95;1:69:-3.68;1:72:-3.95;1:73:-3.65;1:77:-3.68;1:79:-3.65;1:88:-2.93;1:91:-2.93",
        "smiles": "CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-cis-3,4-Dihydrophenanthrene-3,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-3,4-Dihydrophenanthrene-3,4-diol; (+)-cis-3,4-dihydrophenanthrene-3,4-diol; cis-3,4-Dihydroxy-3,4-dihydrophenanthrene",
            "KEGG: C04468",
            "MetaCyc: CPD-13486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.81,
        "deltagerr": 3.15,
        "formula": "C14H12O2",
        "id": "cpd02726",
        "inchikey": "FOTICWSJABVKPW-JSGCOSHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "(+)-cis-3,4-Dihydrophenanthrene-3,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.25;1:16:14.74",
        "pkb": "1:15:-3.48;1:16:-3.38",
        "smiles": "O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-2-(4'-Isobutylphenyl)propionitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-2-(4'-Isobutylphenyl)propionitrile",
            "KEGG: C04469"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.95,
        "deltagerr": 5.01,
        "formula": "C13H17N",
        "id": "cpd02727",
        "inchikey": "PKQKHWNHCKNYSW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "(+/-)-2-(4'-Isobutylphenyl)propionitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.69",
        "pkb": "",
        "smiles": "CC(C)Cc1ccc(C(C)C#N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate; (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate; 4,5-dihydroxy-2,6-dioxo-hexanoic acid; 4-deoxy-L-erythro-5-hexoseulose uronate",
            "KEGG: C04471",
            "MetaCyc: 4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.08,
        "deltagerr": 0.36,
        "formula": "C6H7O6",
        "id": "cpd02728",
        "inchikey": "IMUGYKFHMJLTOU-WVZVXSGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.73;1:7:12.56;1:10:2.74",
        "pkb": "1:4:-3.31;1:7:-3.86;1:9:-9.72;1:12:-7.63",
        "smiles": "O=C[C@@H](O)[C@@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 1,3,4,6-tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo -inositol 1,3,4,6-tetrakisphosphate; 1D-myo-Inositol 1,3,4,6-tetrakisphosphate; D-myo-Inositol 1,3,4,6-tetrakisphosphate; D-myo-inositol (1,3,4,6)-tetrakisphosphate; Inositol 1,3,4,6-tetrakisphosphate; Ins(1,3,4,6)P4; inositol (1,3,4,6)-tetrakisphosphate",
            "AraCyc: CPD-505",
            "BiGG: mi1346p",
            "BrachyCyc: CPD-505",
            "KEGG: C04477",
            "MetaCyc: CPD-505"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd02729",
        "inchikey": "ZAWIXNGTTZTBKV-JMVOWJSSSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Inositol 1,3,4,6-tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.35;1:4:6.21;1:18:1.15;1:19:5.41;1:23:1.59;1:24:5.85;1:26:0.79;1:27:6.65",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kdo8p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-D-octonate 8-phosphate; 2-dehydro-3-deoxy-D-octonate 8-P; 2-dehydro-3-deoxy-D-octonate 8-phosphate; 3-Deoxy-D-manno-octulosonate 8-phosphate; 3-Deoxy-D-manno-octulosonate8-phosphate; 3-deoxy-D-manno-octulosonate 8-P; 3-deoxy-D-manno-octulosonate 8-phosphate; KDO-8P; Kdo-8P",
            "AraCyc: KDO-8P",
            "BiGG: kdo8p",
            "BrachyCyc: KDO-8P",
            "KEGG: C04478",
            "MetaCyc: KDO-8P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -380.69,
        "deltagerr": 0.44,
        "formula": "C8H12O11P",
        "id": "cpd02730",
        "inchikey": "IZZNRKJLBIYBJN-HXUQBWEZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3-Deoxy-D-manno-octulosonate8-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.39;1:7:1.48;1:8:6.52;1:15:3.06;1:16:12.68;1:17:13.60;1:18:14.56",
        "pkb": "1:4:-3.54;1:16:-3.64;1:17:-3.61;1:18:-3.27",
        "smiles": "O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hkndd",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate; (2Z,4E)-2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate; (2Z,4E)-2-hydroxy-6-ketonona-2,4-dienedioate; (2Z,4E)-2-hydroxy-6-ketononadienedicarboxylate; (2Z,4E)-2-hydroxy-6-ketononadienedioic acid; (2Z,4E)-2-hydroxy-6-oxo-nona-2,4-diene 1,9-dicarboxylate; (2Z,4E)-2-hydroxy-6-oxonona-2,4-diene-1,9-dioate; (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate; 2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate; 2-hydroxy-6-ketonona-2,4-dienedioate; 2-hydroxy-6-ketononadienedicarboxylate; 2-hydroxy-6-ketononadienedioic acid; 2-hydroxy-6-oxo-nona-2,4-diene 1,9-dicarboxylate; 2-hydroxy-6-oxonona-2,4-diene-1,9-dioate",
            "BiGG: hkndd",
            "EcoCyc: CPD-157",
            "KEGG: C04479",
            "MetaCyc: CPD-157",
            "iAF1260: hkndd"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -186.68,
        "deltagerr": 1.1,
        "formula": "C9H8O6",
        "id": "cpd02731",
        "inchikey": "RFENOVFRMPRRJI-YDCWOTKKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:11.66;1:12:4.14;1:14:3.06",
        "pkb": "1:5:-6.15;1:8:-5.41",
        "smiles": "O=C([O-])CCC(=O)/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carboxy-2-hydroxymuconate semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carboxy-2-hydroxymuconate semialdehyde; 3-carboxy-2-hydroxymuconate semialdehyde",
            "KEGG: C04480",
            "MetaCyc: CPD-247"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.57,
        "deltagerr": 1.28,
        "formula": "C7H4O6",
        "id": "cpd02732",
        "inchikey": "QTJJMXJJLLAWNP-PMRVSPHWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "3-Carboxy-2-hydroxymuconate semialdehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.39;1:8:3.60;1:10:2.75",
        "pkb": "1:6:-7.14;1:13:-5.99",
        "smiles": "O=C/C=C/C(C(=O)[O-])=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-Dihydroxy-5beta-cholanate; 3alpha,12alpha-Dihydroxy-5beta-cholanic acid; 3alpha,12alpha-dihydroxy-5beta-cholanate; Deoxycholate; Deoxycholic acid; deoxycholate; deoxycholic acid",
            "AraCyc: DEOXYCHOLATE",
            "EcoCyc: DEOXYCHOLATE",
            "KEGG: C04483",
            "MetaCyc: DEOXYCHOLATE",
            "PlantCyc: DEOXYCHOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd02733",
        "inchikey": "KXGVEGMKQFWNSR-LLQZFEROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Deoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30;1:27:4.65",
        "pkb": "1:18:-0.35;1:25:-1.40",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-2-hydroxymuconate semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioate; 2-hydroxy-4-carboxymuconate-6-semialdehyde; 4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde; 4-Carboxy-2-hydroxymuconate semialdehyde; 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde; 4-carboxy-2-hydroxy-muconate semialdehyde; 4-carboxy-2-hydroxymuconate semialdehyde; 4-carboxy-2-hydroxymuconate-6-semialdehyde; HCMS; alpha-hydroxy-gamma-carboxymuconic epsilon-semialdehyde; alpha-hydroxy-gamma-carboxymuconic semialdehyde",
            "KEGG: C04484",
            "MetaCyc: CPD-87"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -158.31,
        "deltagerr": 0.7,
        "formula": "C7H4O6",
        "id": "cpd02734",
        "inchikey": "YOMOLPRSDGXHCY-CLLRDSTBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "4-Carboxy-2-hydroxymuconate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.49;1:10:11.29;1:12:3.27",
        "pkb": "1:10:-6.65;1:11:-7.23",
        "smiles": "O=C/C=C(\\C=C(\\O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene; 5-(4-acetoxybut-1-ynyl)-2-2'-bithiophene",
            "KEGG: C04485",
            "MetaCyc: 5-4-ACETOXYBUT-1-YNYL-2-2-BITHIOPHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.43,
        "deltagerr": 5.25,
        "formula": "C14H12O2S2",
        "id": "cpd02735",
        "inchikey": "KHPAKGUGOFYJNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-7.00",
        "smiles": "CC(=O)OCCC#Cc1ccc(-c2cccs2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-; 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene; 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene",
            "KEGG: C04486",
            "MetaCyc: 5-4-HYDROXYBUT-1-YNYL-22-BITHIOPHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.88,
        "deltagerr": 5.23,
        "formula": "C12H10OS2",
        "id": "cpd02736",
        "inchikey": "ASKPCVROMAYWEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.58",
        "pkb": "1:5:-2.55",
        "smiles": "OCCC#Cc1ccc(-c2cccs2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyl-H4MPT",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyl-5,6,7,8-tetrahydromethanopterin; 5-Methyl-H4MPT; 5-Methyl-THMPT; 5-Methyltetrahydromethanopterin; 5-methyl-5,6,7,8-tetrahydromethanopterin; 5-methyl-H4MPT; 5-methyl-THMPT; 5-methyl-tetrahydromethanopterin; N5-methyl-5,6,7,8-tetrahydromethanopterin; N5-methyltetrahydromethanopterin; methyl-H4MPT",
            "KEGG: C04488",
            "MetaCyc: METHYL-THMPT",
            "PoplarCyc: METHYL-THMPT",
            "RiceCyc: METHYL-THMPT",
            "SorghumCyc: METHYL-THMPT"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -531.97,
        "deltagerr": 3.27,
        "formula": "C31H44N6O16P",
        "id": "cpd02737",
        "inchikey": "SWBKYDXMQNCIAW-ZQPYBXQSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.0,
        "name": "5-Methyl-H4MPT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:7.81;1:38:12.28;1:40:13.91;1:44:1.80;1:50:3.19;1:53:3.89",
        "pkb": "1:4:0.71;1:16:4.49;1:38:-3.95;1:40:-3.68",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C)[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mhpglu",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyltetrahydropteroyltri-L-glutamate; 5-methyltetrahydropteroyl tri-L-glutamate; 5-methyltetrahydropteroyltri-L-glutamate; N5-methyl--H4PteGlu3; N5-methyltetrahydropteroyl tri-L-glutamate",
            "AraCyc: CPD-1302",
            "BiGG: 5mthglu; mhpglu",
            "BrachyCyc: CPD-1302",
            "KEGG: C04489",
            "MetaCyc: CPD-1302"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -315.66,
        "deltagerr": 3.7,
        "formula": "C30H35N9O12",
        "id": "cpd02738",
        "inchikey": "HVRNKDVLFAVCJF-VJANTYMQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 713.0,
        "name": "5-Methyltetrahydropteroyltri-L-glutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.81;1:13:20.00;1:29:13.64;1:37:14.17;1:45:4.41;1:47:3.90;1:48:2.68;1:50:3.51",
        "pkb": "1:13:3.14",
        "smiles": "CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Keracyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-rutinoside chloride; Cyanidin-3-rhamnoglucoside chloride; Keracyanin chloride",
            "KEGG: C04491"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H30ClO15",
        "id": "cpd02739",
        "inchikey": "ADZHXBNWNZIHIX-XYGAWYNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Keracyanin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00;2:19:11.46;2:22:6.39;2:25:12.09;2:26:8.14;2:27:7.46;2:30:13.63;2:37:12.60;2:40:14.21",
        "pkb": "2:19:-6.34;2:22:-5.97;2:25:-3.95;2:26:-6.39;2:27:-5.87;2:30:-3.68;2:37:-3.95;2:40:-3.68",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gdptp",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanosine 3'-diphosphate 5'-triphosphate; Guanosine 5'-triphosphate,3'-diphosphate; guanosine 3'-diphosphate 5'-triphosphate; guanosine 5'-triphosphate,3'-diphosphate; guanosine pentaphosphate; pppGpp",
            "AraCyc: GDP-TP",
            "BiGG: gdptp",
            "BrachyCyc: GDP-TP",
            "KEGG: C04494",
            "MetaCyc: GDP-TP"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1144.8,
        "deltagerr": 2.77,
        "formula": "C10H12N5O20P5",
        "id": "cpd02740",
        "inchikey": "KCPMACXZAITQAX-UUOKFMHZSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 678.0,
        "name": "Guanosine 5'-triphosphate,3'-diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:10.16;1:24:2.50;1:27:3.04;1:31:7.72;1:32:1.74;1:35:0.84;1:38:3.55;1:39:7.12",
        "pkb": "",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-Guanidinobutyl)-4-hydroxycinnamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaroylagmatine; N-(4-Guanidinobutyl)-4-hydroxycinnamamide; N-(4-Guanidinobutyl)-4-hydroxycinnamide; N-(4-guanidinobutyl)-3-(4-hydroxyphenyl)-acrylamide; N-(4-guanidinobutyl)-4-hydroxycinnamide; p-Coumaroylagmatine",
            "CornCyc: N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID",
            "KEGG: C04498",
            "MaizeCyc: N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID",
            "MetaCyc: N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID",
            "PlantCyc: N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 193.33,
        "deltagerr": 1.64,
        "formula": "C14H21N4O2",
        "id": "cpd02741",
        "inchikey": "AKIHYQWCLCDMMI-VMPITWQZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "N-(4-Guanidinobutyl)-4-hydroxycinnamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.09;1:20:9.42",
        "pkb": "1:5:-0.93;1:7:12.22;1:13:-0.19;1:20:-5.95",
        "smiles": "NC(=[NH2+])NCCCCNC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminyl-glycopeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: BETA-ACETYLGLUCOSAMINIDE; N-Acetyl-beta-D-glucosaminyl-glycopeptide",
            "KEGG: C04502",
            "MetaCyc: BETA-ACETYLGLUCOSAMINIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd02743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-beta-D-glucosaminyl-glycopeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.93;1:8:11.79;1:10:14.20;1:12:14.87",
        "pkb": "1:6:-4.97;1:7:-3.63;1:10:-3.52;1:11:-4.16;1:12:-2.98;1:16:-1.57",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N'-Phosphoguanidinoethyl methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N'-Phosphoguanidinoethyl methyl phosphate; N'-phosphoguanidinoethyl methyl phosphate; [N-[2-(hydroxy-methoxy-phosphinoyl)oxyethyl]carbamimidoyl] aminophosphonic acid",
            "KEGG: C04503",
            "MetaCyc: N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -425.31,
        "deltagerr": 1.85,
        "formula": "C4H11N3O7P2",
        "id": "cpd02744",
        "inchikey": "SKVVAASQKFJYKN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "N'-Phosphoguanidinoethyl methyl phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.02;1:4:-3.33;1:5:3.73;1:14:1.90",
        "pkb": "1:4:-8.31;1:7:-1.02;1:8:13.16",
        "smiles": "COP(=O)([O-])OCCNC(=[NH2+])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galactosyl-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Galactosyl-diphosphoundecaprenol; alpha-D-galactosyl-diphosphoundecaprenol",
            "KEGG: C04507",
            "MetaCyc: CPD-191"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -315.06,
        "deltagerr": 5.81,
        "formula": "C61H100O12P2",
        "id": "cpd02745",
        "inchikey": "YNTXUOTYVPQLEH-CTWFDOFHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1086.0,
        "name": "alpha-D-Galactosyl-diphosphoundecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:37:14.42;1:38:13.20;1:39:12.21;1:40:15.03",
        "pkb": "1:31:-4.40;1:37:-3.68;1:38:-3.65;1:39:-3.96;1:40:-2.98",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decdp_tb",
        "abstract_compound": null,
        "aliases": [
            "Name: decaprenyl diphosphate; decaprenyl pyrophosphate; decaprenyl-PP; di-trans,poly-cis-Decaprenyl diphosphate; di-trans,poly-cis-decaprenyl diphosphate; di-trans-poly-cis-decaprenyl diphosphate; ditrans,heptacis-Decaprenyl diphosphate",
            "BiGG: decdp",
            "EcoCyc: CPD-9452",
            "KEGG: C04509",
            "MetaCyc: CPD-9452",
            "TS_Athaliana: met682_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -186.37,
        "deltagerr": 5.06,
        "formula": "C50H82O7P2",
        "id": "cpd02746",
        "inchikey": "FSCYHDCTHRVSKN-UNOAJODNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 856.0,
        "name": "all trans Decaprenyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,2-Dihydronaphthalene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S)-1,2-Dihydronaphthalene-1,2-diol; trans-1,2-Dihydronaphthalene-1,2-diol",
            "KEGG: C04514"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.12,
        "deltagerr": 2.25,
        "formula": "C10H10O2",
        "id": "cpd02747",
        "inchikey": "QPUHWUSUBHNZCG-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "trans-1,2-Dihydronaphthalene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.20;1:12:14.72",
        "pkb": "1:8:-3.51;1:12:-3.37",
        "smiles": "O[C@H]1C=Cc2ccccc2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,6-Tetra-O-galloyl-beta-D-glucose; 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose; 1,2,3,6-tetra-O-gallose-beta-D-glucopyranose; 1,2,3,6-tetrakis-O-galloyl-beta-D-glucose",
            "KEGG: C04516",
            "MetaCyc: 1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS",
            "PlantCyc: 1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -530.78,
        "deltagerr": 6.37,
        "formula": "C34H28O22",
        "id": "cpd02748",
        "inchikey": "RATQVALKDAUZBW-XPMKZLBQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:10.99;1:37:11.59;1:44:14.06;1:45:13.46;1:46:8.30;1:49:7.95;1:50:7.52;1:56:8.73",
        "pkb": "1:36:-5.55;1:37:-5.55;1:44:-5.55;1:45:-5.55;1:46:-6.71;1:49:-6.71;1:50:-6.71;1:56:-6.71",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkenylglycerophosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1-Alkenyl)-sn-glycero-3-phosphocholine; 1-(1-alkenyl)-sn-glycero-3-phosphocholine; 1-Alkenyl-sn-glycero-3-phosphocholine; 1-Alkenylglycerophosphocholine; 1-O-Alk-1-enyl-glycero-3-phosphocholine; CPD-563",
            "KEGG: C04517",
            "MetaCyc: CPD-563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H21NO6PR",
        "id": "cpd02749",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "1-Alkenylglycerophosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.86;1:14:13.66",
        "pkb": "1:12:-4.70;1:14:-3.40",
        "smiles": "*/C=C/OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha,20alpha-Dihydroxypregn-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S)-17,20-dihydroxypregn-4-en-3-one; 17-alpha,20-alpha-dihydroxypregn-4-en-3-one; 17alpha,20alpha-Dihydroxypregn-4-en-3-one; 17alpha,20alpha-dihydroxypregn-4-en-3-one",
            "KEGG: C04518",
            "MetaCyc: 17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.73,
        "deltagerr": 6.89,
        "formula": "C21H32O3",
        "id": "cpd02750",
        "inchikey": "MASCESDECGBIBB-HNXXTFFGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "17alpha,20alpha-Dihydroxypregn-4-en-3-one",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.52;1:18:13.42;1:22:15.11",
        "pkb": "1:18:-3.46;1:22:-3.13;1:24:-4.82",
        "smiles": "C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 3,4,5,6-tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 3,4,5,6-tetrakisphosphate; 1D-myo-inositol 3,4,5,6-tetrakisphosphate; D-myo-Inositol 3,4,5,6-tetrakisphosphate; D-myo-inositol (3,4,5,6)-tetrakisphosphate; I(3,4,5,6)P4; Inositol 3,4,5,6-tetrakisphosphate; Ins(3,4,5,6)P4",
            "AraCyc: CPD-178",
            "BiGG: mi3456p",
            "BrachyCyc: CPD-178",
            "KEGG: C04520",
            "MetaCyc: CPD-178"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd02751",
        "inchikey": "MRVYFOANPDTYBY-UZAAGFTCSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Inositol 3,4,5,6-tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.24;1:4:6.14;1:20:1.07;1:22:5.32;1:24:1.51;1:25:5.77;1:26:0.69;1:28:6.58",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7-Anhydro-alpha-N-acetylneuraminic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7-Anhydro-alpha-N-acetylneuraminic acid; 2,7-anhydro-alpha-N-acetylneuraminate; an alpha-sialyl group",
            "KEGG: C04521",
            "MetaCyc: CPD-6182"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16NO8",
        "id": "cpd02752",
        "inchikey": "NCMJSVDTRDLWJE-YRMXFSIDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,7-Anhydro-alpha-N-acetylneuraminic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.97;1:13:14.35;1:15:13.41;1:16:15.55;1:17:12.73",
        "pkb": "1:2:-4.22;1:3:-5.14;1:13:-3.10;1:15:-3.52;1:16:-2.97;1:20:-1.34",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@]2(C(=O)[O-])O[C@H]([C@H](O)CO)[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-4-chloromuconolactone; (2R)-2-chloro-2,5-dihydro-5-oxofuran-2-acetate; 2-Chloro-2,5-dihydro-5-oxofuran-2-acetate; 2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate; 2-chloro-2,5-dihydro-5-oxofuran-2-acetate; 2-chloro-5-oxo-2,5-dihydrofuran-2-acetate; 5-Chloro-2,5-dihydro-2-oxofuran-5-acetate",
            "KEGG: C04522",
            "MetaCyc: 2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.32,
        "deltagerr": 1.18,
        "formula": "C6H4ClO4",
        "id": "cpd02753",
        "inchikey": "WGZZDRVKIXVYEI-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.52",
        "pkb": "1:6:-6.87",
        "smiles": "O=C([O-])C[C@@]1(Cl)C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2pcpgc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate; 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate; 2-Protocatechoylphloroglucinolcarboxylate; 2-protocatechuoyl-phloroglucinol carboxylic acid; 2-protocatechuoylphloroglucinolcarboxylate",
            "BiGG: 2pcpgc",
            "EcoCyc: 2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA",
            "KEGG: C04524",
            "MetaCyc: 2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA",
            "iYO844: 2pcpgc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -199.17,
        "deltagerr": 2.15,
        "formula": "C14H9O8",
        "id": "cpd02754",
        "inchikey": "GRXIELRCPYIEQI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "2-Protocatechoylphloroglucinolcarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:13.19;1:18:9.48;1:19:8.47;1:20:2.45;1:22:12.10",
        "pkb": "1:15:-7.02;1:17:-6.06;1:18:-5.82;1:19:-6.40;1:22:-5.84",
        "smiles": "O=C(Oc1cc(O)cc(O)c1C(=O)[O-])c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fecost",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-Methylene-5alpha-cholest-8-en-3beta-ol; 24-methylene-5alpha-cholest-8-en-3beta-ol; Fecosterol; fecosterol",
            "AraCyc: FECOSTEROL",
            "BiGG: fecost",
            "BrachyCyc: FECOSTEROL",
            "KEGG: C04525",
            "MetaCyc: FECOSTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.34,
        "deltagerr": 6.94,
        "formula": "C28H46O",
        "id": "cpd02755",
        "inchikey": "SLQKYSPHBZMASJ-QKPORZECSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Fecosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.36",
        "pkb": "1:24:-1.33",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Deoxydihydrostreptomycin 3''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Deoxydihydrostreptomycin 3''-phosphate",
            "KEGG: C04526"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -99.44,
        "deltagerr": 3.65,
        "formula": "C21H43N7O14P",
        "id": "cpd02756",
        "inchikey": "IVYIIYNMXYWZJH-SPEROGKNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "3'-Deoxydihydrostreptomycin 3''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:1.10;1:42:6.13",
        "pkb": "1:32:-2.77;1:34:11.40;1:36:10.75;1:37:-4.37;1:38:8.52",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](C)[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',4',5,7-Pentahydroxy-8-methoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',4',5,7-Pentahydroxy-8-methoxyflavone; 3,3',4',5,7-pentahydroxy-8-methoxyflavone; Corniculatusin; corniculatusin; gossypetin 8-methyl ester",
            "KEGG: C04527",
            "MetaCyc: 33457-PENTAHYDROXY-8-METHOXYFLAVON"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -201.91,
        "deltagerr": 2.91,
        "formula": "C16H11O8",
        "id": "cpd02757",
        "inchikey": "ZASFHSAGASJGRN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "3,3',4',5,7-Pentahydroxy-8-methoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.83;1:15:6.89;1:17:8.16;1:23:12.82;1:24:10.23",
        "pkb": "1:3:-5.63;1:9:-4.85;1:11:-8.90;1:13:-6.32;1:15:-6.85;1:17:-4.03;1:23:-6.32;1:24:-6.74",
        "smiles": "COc1c([O-])cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate; 3-hydroxytetradecane-1,3,4-tricarboxylate",
            "KEGG: C04529",
            "MetaCyc: CPD-53"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 2.8,
        "deltagerr": 1.05,
        "formula": "C17H27O7",
        "id": "cpd02758",
        "inchikey": "QFOFNCNFUGQWTO-DYVFJYSZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.72;1:9:5.62;1:12:3.49;1:18:4.24",
        "pkb": "1:7:-4.15",
        "smiles": "CCCCCCCCCC[C@H](C(=O)[O-])[C@@](O)(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol; 4,4-Dimethylcholest-7-ene-3-ol; 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol",
            "AraCyc: 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET",
            "BrachyCyc: 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET",
            "ChlamyCyc: 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET",
            "KEGG: C04530",
            "MetaCyc: 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.26,
        "deltagerr": 6.87,
        "formula": "C29H50O",
        "id": "cpd02759",
        "inchikey": "UVNXFLZMQCAWCP-RCTKLBHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.55",
        "pkb": "1:23:-0.81",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6pgg",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Phospho-beta-D-glucosyl-(1,4)-D-glucose; 6-phospho-beta-D-glucoside-(1,4)-D-glucose; 6-phospho-beta-D-glucosyl-(1,4)-D-glucose; 6-phospho-beta-D-glucosyl-(1,4)-beta-D-glucose; Cellobiose 6-phosphate; beta-D-cellobiose 6'-phosphate; beta-D-cellobiose-6'-p; cellobiose 6-phoshate; cellobiose-6-p; cellobiose-6-phoshate; cellobiose-6-phosphate",
            "BiGG: cellb6p",
            "EcoCyc: CPD-507",
            "KEGG: C04534",
            "MetaCyc: CPD-507",
            "iAG612: cbs_244"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd02760",
        "inchikey": "ITPHOIFCAFNCLL-QRZGKKJRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "cellobiose 6-phoshate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.35;1:14:12.81;1:15:11.25;1:18:12.18;1:21:14.20;1:22:14.87;1:25:1.22;1:26:6.25",
        "pkb": "1:9:-3.69;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate",
            "KEGG: C04535"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.75,
        "deltagerr": 0.74,
        "formula": "C9H11O4",
        "id": "cpd02761",
        "inchikey": "OEUMAONYVQQDBW-LHOHZTISSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.96;1:12:3.67",
        "pkb": "1:4:-5.46;1:11:-5.99",
        "smiles": "CC(C)C(=O)/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mg-Protoporphyrin IX 13-monomethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium protoporphyrin IX 13-methyl ester; Magnesium protoporphyrin monomethyl ester; Magnesium-protoporphyrin IX 13-monomethyl ester; Mg-Protoporphyrin IX 13-monomethyl ester; Mg-protoporphyrin monomethyl ester; MgP monomethyl ester; MgPMME; magnesium protoporphyrin monomethyl ester; magnesium-protoporphyrin IX 13-methyl ester; magnesium-protoporphyrin IX 13-monomethyl ester",
            "AraCyc: MG-PROTOPORPHYRIN-MONOMETHYL-ESTER",
            "BiGG: mppp9om",
            "BrachyCyc: MG-PROTOPORPHYRIN-MONOMETHYL-ESTER",
            "KEGG: C04536",
            "MetaCyc: MG-PROTOPORPHYRIN-MONOMETHYL-ESTER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H34MgN4O4",
        "id": "cpd02762",
        "inchikey": "JHTBRMHXRULRGV-NCCDZXNNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 597.0,
        "name": "Mg-Protoporphyrin IX 13-monomethyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:39:4.17",
        "pkb": "1:9:3.17;1:19:2.58;1:34:-7.03",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c(CCC(=O)OC)c3n1[Mg]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-(Acetyl-beta-D-glucosaminyl)asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-Aspartyl-N-acetyl-D-glucosaminylamine; 1-beta-aspartyl-N-acetyl-D-glucosaminylamine; N4-(Acetyl-beta-D-glucosaminyl)asparagine; N4-(acetyl-beta-D-glucosaminyl)asparagine; N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N4-(beta-N-acetyl-D-glucosaminyl)-L-asparagine",
            "AraCyc: ACETYL-ETCETERA-L-ASPARAGINE",
            "BrachyCyc: ACETYL-ETCETERA-L-ASPARAGINE",
            "CornCyc: ACETYL-ETCETERA-L-ASPARAGINE",
            "KEGG: C04540",
            "MetaCyc: ACETYL-ETCETERA-L-ASPARAGINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.78,
        "deltagerr": 1.11,
        "formula": "C12H21N3O8",
        "id": "cpd02763",
        "inchikey": "YTTRPBWEMMPYSW-HRRFRDKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "N4-(Acetyl-beta-D-glucosaminyl)asparagine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.23;1:9:13.10;1:10:14.89;1:11:11.56;1:17:1.57;1:20:12.48",
        "pkb": "1:7:-3.50;1:9:-3.63;1:10:-2.98;1:19:8.43",
        "smiles": "CC(=O)N[C@H]1[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-Dinitrophenyl-L-ornithine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-Dinitrophenyl-L-ornithine methyl ester",
            "KEGG: C04541"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N4O6",
        "id": "cpd02764",
        "inchikey": "KFMQXGKSRXQOOG-KRWDZBQOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "N5-Dinitrophenyl-L-ornithine methyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-4.20;1:21:7.40;1:27:-7.48",
        "smiles": "COC(=O)[C@@H]([NH3+])CCCN(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buthionine sulfoximine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-(S-butylsulfonimidoyl)butanoate; Buthionine sulfoximine; S-Butyl-DL-homocysteine-[S,R]-sulfoximine; S-butyl-DL-homocysteine (S,R)-sulfoximine; buthionine sulfoximine",
            "AraCyc: BUTHIONINE-SULFOXIMINE",
            "EcoCyc: BUTHIONINE-SULFOXIMINE",
            "KEGG: C04543",
            "MetaCyc: BUTHIONINE-SULFOXIMINE",
            "PlantCyc: BUTHIONINE-SULFOXIMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H18N2O3S",
        "id": "cpd02765",
        "inchikey": "KJQFBVYMGADDTQ-CVSPRKDYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Buthionine sulfoximine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.18",
        "pkb": "1:4:3.56;1:12:9.09",
        "smiles": "CCCCS(=N)(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glutamyl-L-cysteinyl-beta-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Glu-Cys-beta-Ala; gamma-L-Glutamyl-L-cysteinyl-beta-alanine; gamma-L-glutamyl-L-cysteinyl-beta-alanine; homoglutathione",
            "AraCyc: CPD-211",
            "BrachyCyc: CPD-211",
            "KEGG: C04544",
            "MetaCyc: CPD-211",
            "PlantCyc: CPD-211"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.09,
        "deltagerr": 1.13,
        "formula": "C11H18N3O6S",
        "id": "cpd02766",
        "inchikey": "HKBNQXMLSMKLJV-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "gamma-L-Glutamyl-L-cysteinyl-beta-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.14;1:5:15.31;1:9:10.05;1:12:12.86;1:18:1.94",
        "pkb": "1:19:-1.83;1:20:9.22",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate; (R)-3-((R)-3-hydroxybutanoyloxy)-butanoate",
            "KEGG: C04546",
            "MetaCyc: CPD-1116"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.6,
        "deltagerr": 0.54,
        "formula": "C8H13O5",
        "id": "cpd02767",
        "inchikey": "RILHUWWTCSDPAN-PHDIDXHHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.23;1:13:15.41",
        "pkb": "1:8:-7.07;1:13:-2.62",
        "smiles": "C[C@@H](O)CC(=O)O[C@H](C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene; 1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene; 3,3'-dimethoxystilbene-4,4'-diol; 4,4'-dihydroxy-3,3'-dimethoxystilbene",
            "KEGG: C04547",
            "MetaCyc: 12-BIS4-HYDROXY-3-METHOXYPHENYLETHYLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.96,
        "deltagerr": 2.22,
        "formula": "C16H16O4",
        "id": "cpd02768",
        "inchikey": "KQPXJFAYGYIGRU-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.16;1:19:9.76",
        "pkb": "1:4:-4.59;1:6:-5.59;1:18:-5.19;1:19:-5.59",
        "smiles": "COc1cc(/C=C/c2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-Synephrine; 1-(4-Hydroxyphenyl)-2-(methylamino)ethanol; Synephrine",
            "KEGG: C04548"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 82.65,
        "deltagerr": 1.24,
        "formula": "C9H14NO2",
        "id": "cpd02769",
        "inchikey": "YRCWQPVGYLYSOX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.27;1:12:9.76",
        "pkb": "1:6:-3.18;1:9:9.15;1:12:-5.96",
        "smiles": "C[NH2+]CC(O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4',5-Trihydroxy-3,6,7-trimethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5-Trihydroxy-3,6,7-trimethoxyflavone; 3',4',5-trihydroxy-3,6,7-trimethoxyflavone; 3,6,7-trimethylquercetagetin; 5,3',4'-trihydroxy 3,6,7-trimethylquercetagetin; Chrysosplenol D",
            "KEGG: C04552",
            "MetaCyc: 345-TRIHYDROXY-367-TRIMETHOXYFLAVO"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.31,
        "deltagerr": 2.98,
        "formula": "C18H16O8",
        "id": "cpd02771",
        "inchikey": "BYWLLSQTJBXAPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "3',4',5-Trihydroxy-3,6,7-trimethoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.67;1:25:12.09;1:26:8.62",
        "pkb": "1:5:-6.71;1:8:-9.90;1:10:-5.59;1:13:-5.49;1:14:-4.96;1:16:-4.44;1:25:-6.32;1:26:-6.74",
        "smiles": "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate; 3-carboxy-2,5-dihydro-5-oxofuran-2-acetate; 3-carboxy-5-oxo-2,5-dihydrofuran-2-acetate; 4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate; gamma-carboxymuconolactone",
            "KEGG: C04553",
            "MetaCyc: CPD-761",
            "iAbaylyiv4: CPD-761"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -213.68,
        "deltagerr": 1.08,
        "formula": "C7H4O6",
        "id": "cpd02772",
        "inchikey": "QPUXSMUBBURPLF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.52;1:9:3.73;1:12:2.54",
        "pkb": "1:6:-6.88",
        "smiles": "O=C([O-])CC1OC(=O)C=C1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha-Dihydroxy-5beta-cholestanate",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-3alpha,7alpha-dihydroxy-5-beta-cholestan-26-oate; (25R)-3alpha,7alpha-dihydroxy-5-beta-cholestanate; 3-alpha,7-alpha-dihydroxy-5-beta-cholestanate; 3-alpha,7-alpha-dihydroxy-5-beta-cholestanoate; 3alpha,7alpha-Dihydroxy-5beta-cholestanate; 3alpha,7alpha-Dihydroxy-5beta-cholestanoate",
            "AlgaGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestanate_c",
            "AraGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestanate_c",
            "BiGG: dhcholestanate",
            "KEGG: C04554",
            "MetaCyc: CPD-1834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -123.1,
        "deltagerr": 7.15,
        "formula": "C27H45O4",
        "id": "cpd02773",
        "inchikey": "ITZYGDKGRKKBSN-RXDNHGQQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "3alpha,7alpha-Dihydroxy-5beta-cholestanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:18.30;1:30:4.83",
        "pkb": "1:14:-0.54;1:23:-1.43",
        "smiles": "C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroepiandrosterone sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxyandrost-5-en-17-one 3-sulfate; DHEA sulfate; Dehydroepiandrosterone sulfate; dehydro-epiandrosterone-sulfate; dehydroepiandrosterone-sulfate; dehydroisoandrosterone sulfate",
            "BiGG: dheas",
            "KEGG: C04555",
            "MetaCyc: DEHYDRO-EPIANDROSTERONE-SULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.94,
        "deltagerr": 6.9,
        "formula": "C19H27O5S",
        "id": "cpd02774",
        "inchikey": "CZWCKYRVOZZJNM-USOAJAOKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Dehydroepiandrosterone sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:-1.36",
        "pkb": "1:20:-7.48",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4ampm",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-amino-2-methylpyrimidin-5-yl)methyl phosphate; 4-Amino-2-methyl-5-phosphomethylpyrimidine; 4-Amino-5-phosphomethyl-2-methylpyrimidine; 4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine; 4-amino-2-methyl-5-phosphomethylpyrimidine; 4-amino-5-hydroxymethyl-2-methylpyrimidine-P; 4-amino-5-hydroxymethyl-2-methylpyrimidine-phosphate; 4-amino-5-phosphomethyl-2-methylpyrimidine; HMP-P",
            "AraCyc: AMINO-HYDROXYMETHYL-METHYL-PYR-P",
            "BiGG: 4ampm",
            "BrachyCyc: AMINO-HYDROXYMETHYL-METHYL-PYR-P",
            "KEGG: C04556",
            "MetaCyc: AMINO-HYDROXYMETHYL-METHYL-PYR-P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -102.14,
        "deltagerr": 1.25,
        "formula": "C6H9N3O4P",
        "id": "cpd02775",
        "inchikey": "PKYFHKIYHBRTPI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "4-Amino-5-phosphomethyl-2-methylpyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.76;1:4:6.62",
        "pkb": "1:10:-0.63;1:12:7.32",
        "smiles": "Cc1nc(N)c(COP(=O)([O-])[O-])c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylmuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylmuconolactone; 3-methylmuconolactone; 4-Carboxymethyl-3-methylbut-2-en-1,4-olide; 4-carboxymethyl-3-methylbut-2-en-1,4-olide",
            "KEGG: C04558",
            "MetaCyc: CPD-10824"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.68,
        "deltagerr": 0.99,
        "formula": "C7H7O4",
        "id": "cpd02776",
        "inchikey": "GXEVIPDDAUJTCF-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "3-Methylmuconolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.58;1:10:4.01",
        "pkb": "1:9:-6.83",
        "smiles": "CC1=CC(=O)O[C@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylmuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Carboxymethyl-4-methylbut-2-en-1,4-olide; 4-Methylmuconolactone; 4-carboxymethyl-4-methylbut-2-en-1,4-olide; 4-carboxymethyl-4-methylbut-2-en-4-olide; 4-methyl-2-enelactone; 4-methylmuconolactone",
            "KEGG: C04559",
            "MetaCyc: CPD-10823"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.95,
        "deltagerr": 0.98,
        "formula": "C7H7O4",
        "id": "cpd02777",
        "inchikey": "FIKLRROSHXQNFN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "4-Methylmuconolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.01",
        "pkb": "1:9:-6.83",
        "smiles": "CC1(CC(=O)[O-])C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-2-methyl-butanoic acid benzyl ester; Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate; benzyl (2r,3s)-2-methyl-3-hydroxybutanoate",
            "KEGG: C04561",
            "MetaCyc: BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.39,
        "deltagerr": 0.8,
        "formula": "C12H16O3",
        "id": "cpd02778",
        "inchikey": "VDARBCCMTDKLBW-ZJUUUORDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.03",
        "pkb": "1:11:-7.11;1:15:-2.79",
        "smiles": "C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate",
            "KEGG: C04562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.39,
        "deltagerr": 0.8,
        "formula": "C12H16O3",
        "id": "cpd02779",
        "inchikey": "VDARBCCMTDKLBW-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.03",
        "pkb": "1:11:-7.11;1:15:-2.79",
        "smiles": "C[C@H](O)[C@H](C)C(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 1,2,4,5,6-pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,2,4,5,6-pentakisphosphate; 1D-myo-inositol 1,2,4,5,6-pentakisphosphate; D-myo-Inositol 1,2,4,5,6-pentakisphosphate; D-myo-inositol (1,2,4,5,6)-pentakisphosphate; Inositol 1,2,4,5,6-pentakisphosphate; Ins(1,2,4,5,6)P5; inositol 1,2,4,5,6-pentakisphosphate; myo-Inositol 1,2,4,5,6-pentakisphosphate; myo-inositol 1,2,4,5,6-pentakisphosphate",
            "AraCyc: CPD-534",
            "BrachyCyc: CPD-534",
            "CornCyc: CPD-534",
            "KEGG: C04563",
            "MetaCyc: CPD-534"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1182.57,
        "deltagerr": 2.17,
        "formula": "C6H7O21P5",
        "id": "cpd02780",
        "inchikey": "CTPQAXVNYGZUAJ-XCMZKKERSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "Inositol 1,2,4,5,6-pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:0.64;1:4:6.53;1:7:0.19;1:8:6.08;1:14:1.01;1:15:5.27;1:29:1.46;1:30:5.71",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(N-Hydroxy-N-methylcarbamoyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(N-Hydroxy-N-methylcarbamoyl)glutathione",
            "KEGG: C04572"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -286.19,
        "deltagerr": 2.2,
        "formula": "C12H19N4O8S",
        "id": "cpd02781",
        "inchikey": "RITFSVQFPRZDHQ-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "S-(N-Hydroxy-N-methylcarbamoyl)glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.35;1:13:1.73;1:14:8.39;1:17:14.57;1:21:3.30",
        "pkb": "1:14:-5.67;1:23:-1.83;1:24:9.37",
        "smiles": "CN(O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-D-glucosaminouronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate; UDP-N-acetyl-2-amino-2-deoxy-alpha-D-glucuronate; UDP-N-acetyl-D-glucosaminouronate; UDP-N-acetyl-D-glucosaminuronate; UDP-N-acetyl-alpha-D-glucosaminouronate",
            "KEGG: C04573",
            "MetaCyc: UDP-N-ACETYL-2-AMINO-D-GLUCURONATE",
            "TS_Athaliana: met236_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -575.74,
        "deltagerr": 1.39,
        "formula": "C17H22N3O18P2",
        "id": "cpd02782",
        "inchikey": "DZOGQXKQLXAPND-HHKCBAECSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "UDP-N-acetyl-D-glucosaminouronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.77;1:10:9.70;1:20:2.95;1:24:1.72;1:30:12.05;1:31:19.44;1:36:13.38;1:39:3.61",
        "pkb": "1:9:-3.79;1:36:-3.72",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23doguln",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate; (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate; 2,3-Diketo-L-gulonate; 2,3-Dioxo-L-gulonate; 2,3-diketo-L-gulonate; 2,3-diketogulonate; 2,3-diketogulonic acid; 2,3-dioxo-L-gulonate; DKG; L-threo-Hexo-2,3-diulosonic acid; L-xylo-hex-2-enonate; L-xylo-hex-2-enonic acid",
            "AraCyc: CPD-334",
            "BiGG: 23doguln",
            "CornCyc: CPD-334",
            "KEGG: C04575",
            "MetaCyc: CPD-19692; CPD-334"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -183.88,
        "deltagerr": 0.39,
        "formula": "C6H7O7",
        "id": "cpd02784",
        "inchikey": "GJQWCDSAOUMKSE-STHAYSLISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "2,3-Dioxo-L-gulonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.18;1:10:14.03;1:11:2.38;1:13:15.69",
        "pkb": "1:6:-4.04;1:10:-3.57;1:13:-2.98",
        "smiles": "O=C([O-])C(=O)C(=O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentagalloyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose; 1,2,3,4,6-pentagalloylglucose; 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose; Pentagalloyl-beta-D-glucose; Pentagalloylglucose",
            "AraCyc: 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC",
            "CornCyc: 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC",
            "KEGG: C04576",
            "MetaCyc: 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC",
            "PlantCyc: 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -655.18,
        "deltagerr": 8.93,
        "formula": "C41H31O26",
        "id": "cpd02785",
        "inchikey": "QJYNZEYHSMRWBK-NIKIMHBISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 939.0,
        "name": "Pentagalloyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.19;1:55:7.83;1:57:11.23;1:58:13.76;1:59:8.44;1:62:8.13;1:63:7.43;1:67:8.83",
        "pkb": "1:48:-5.55;1:55:-6.71;1:57:-5.55;1:58:-5.55;1:59:-6.71;1:62:-6.71;1:63:-6.71;1:67:-6.71",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-OxoETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid; 15-KETE; 15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate; 15-Oxo-5,8,11-cis-13-trans-icosatetraenoate; 15-OxoETE; 15-oxo-5,8,11-cis-13-trans-icosatetraenoate",
            "KEGG: C04577",
            "MetaCyc: 15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 271.67,
        "deltagerr": 1.84,
        "formula": "C20H29O3",
        "id": "cpd02786",
        "inchikey": "YGJTUEISKATQSM-USWFWKISSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "15-OxoETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.82",
        "pkb": "1:23:-4.59",
        "smiles": "CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Methoxy-2,3-dihydro-3-hydroxytabersonine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-16-methoxy-2,3-dihydrotabersonine; 16-Methoxy-2,3-dihydro-3-hydroxytabersonine; 16-methoxy-2,3-dihydro-3-hydroxytabersonine; 3-hydroxy-16-methoxy-2,3-dihydrotabersonine",
            "KEGG: C04578",
            "MetaCyc: 16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON",
            "PlantCyc: 16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N2O4",
        "id": "cpd02787",
        "inchikey": "MLIQIRKAHMVCDD-MMGCJVFTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "16-Methoxy-2,3-dihydro-3-hydroxytabersonine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.84;1:18:11.77",
        "pkb": "1:7:8.76;1:9:0.95;1:18:-4.21;1:24:-7.83;1:27:-6.29",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccc(OC)cc5N[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol 1,2,3,5,6-pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-myo-inositol (1,2,3,4,5)-pentakisphosphate; 1D-myo-Inositol 1,2,3,4,5-pentakisphosphate; 1D-myo-Inositol 1,2,3,5,6-pentakisphosphate; 1D-myo-inositol (1,2,3,4,5)-pentakisphosphate; 1L-myo-Inositol 1,2,3,4,5-pentakisphosphate; 1L-myo-inositol (1,2,3,4,5)-pentakisphosphate; D-myo-Inositol 1,2,3,4,5-pentakisphosphate; D-myo-inositol (1,2,3,4,5)-pentakisphosphate; I(1,2,3,4,5)P5; Inositol 1,2,3,4,5-pentakisphosphate; Inositol 1,2,3,5,6-pentakisphosphate; Ins(1,2,3,4,5)P5; L-myo-Inositol 1,2,3,4,5-pentakisphosphate; inositol (1,2,3,4,5)-pentakisphosphate; myo-Inositol 1,2,3,4,5-pentakisphosphate; myo-Inositol 1,2,3,5,6-pentakisphosphate; myo-inositol (1,2,3,4,5)-pentakisphosphate",
            "AraCyc: MI-PENTAKISPHOSPHATE",
            "BiGG: mi12356p",
            "BrachyCyc: MI-PENTAKISPHOSPHATE",
            "KEGG: C04579",
            "MetaCyc: MI-PENTAKISPHOSPHATE"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1182.57,
        "deltagerr": 2.17,
        "formula": "C6H7O21P5",
        "id": "cpd02788",
        "inchikey": "CTPQAXVNYGZUAJ-PTQMNWPWSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "Inositol 1,2,3,5,6-pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:0.19;1:5:6.08;1:8:0.64;1:9:6.53;1:26:1.01;1:27:5.27;1:30:1.46;1:31:5.71",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-2,3-dehydro-N-acetylneuraminic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid",
            "KEGG: C04580"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -123.89,
        "deltagerr": 0.94,
        "formula": "C11H16NO8",
        "id": "cpd02789",
        "inchikey": "JINJZWSZQKHCIP-UFGQHTETSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2-Deoxy-2,3-dehydro-N-acetylneuraminic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.32;1:10:12.54;1:11:14.46;1:18:15.74;1:19:13.88;1:20:13.11",
        "pkb": "1:5:-5.11;1:11:-3.26;1:14:-1.36;1:18:-2.97;1:19:-3.52;1:20:-3.64",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone; 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone; 3,7-di-methylquercetagetin; 3,7-dimethylquercetagetin; Tomentin",
            "AraCyc: CPD-10527",
            "BrachyCyc: CPD-10527",
            "KEGG: C04581",
            "MaizeCyc: CPD-10527",
            "MetaCyc: CPD-10527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -195.96,
        "deltagerr": 2.85,
        "formula": "C17H14O8",
        "id": "cpd02790",
        "inchikey": "WGWGXVOAFMLMJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.36;1:14:12.64;1:24:11.94;1:25:8.59",
        "pkb": "1:5:-6.68;1:8:-9.90;1:10:-6.78;1:13:-5.21;1:14:-5.40;1:16:-4.60;1:24:-6.32;1:25:-6.74",
        "smiles": "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5mdru1p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phospho-5-S-methylthioribulose; 1-phosphomethylthioribulose; 1PMT-ribulose; 5-(methylsulfanyl)-ribulose 1-phosphate; 5-(methylthio)ribulose 1-phosphate; 5-Methylthio-5-deoxy-D-ribulose 1-phosphate; 5-Methylthio-5-deoxy-D-ribulose1-phosphate; 5-methylthio-5-deoxy-D-ribulose 1-phosphate; 5-methylthio-5-deoxy-D-ribulose-1-phosphate; 5-methylthioribulose-1-phosphate; MTRu-1-P; S-Methyl-5-thio-D-ribulose 1-phosphate; methylthioribulose 1-phosphate; methylthioribulose-1-phosphate",
            "AraCyc: CPD-1063",
            "BiGG: 5mdru1p",
            "BrachyCyc: CPD-1063",
            "KEGG: C04582",
            "MetaCyc: CPD-1063"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.86,
        "deltagerr": 1.03,
        "formula": "C6H11O7PS",
        "id": "cpd02791",
        "inchikey": "CNSJRYUMVMWNMC-RITPCOANSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "methylthioribulose-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.53;1:9:14.54;1:10:12.33;1:13:1.18;1:15:6.21",
        "pkb": "1:9:-3.36;1:10:-3.96;1:11:-8.56",
        "smiles": "CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyl-1,6-dihydropurine ribonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-1,6-Dihydroinosine; (6R)-1,6-dihydro-Inosine; 6-Hydroxyl-1,6-dihydropurine ribonucleoside",
            "KEGG: C04583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.79,
        "deltagerr": 2.8,
        "formula": "C10H14N4O5",
        "id": "cpd02792",
        "inchikey": "WGRXVKRHIMUTPD-HRNNJVHXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "6-Hydroxyl-1,6-dihydropurine ribonucleoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.60;1:8:13.90;1:9:14.78;1:16:11.92",
        "pkb": "1:2:-4.84;1:6:-3.85;1:8:-3.67;1:9:-2.98;1:12:6.39;1:15:-8.33;1:16:-4.08;1:17:2.32",
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c2N=CN[C@@H]3O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Imino-5-oxocyclohexa-1,3-dienecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate; 6-imino-5-oxocyclohexa-1,3-dienecarboxylate",
            "KEGG: C04584",
            "MetaCyc: CPD-386"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.95,
        "deltagerr": 3.02,
        "formula": "C7H4NO3",
        "id": "cpd02793",
        "inchikey": "BQEPLNUEGNSUTM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "6-Imino-5-oxocyclohexa-1,3-dienecarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.21",
        "pkb": "1:6:5.41",
        "smiles": "N=C1C(=O)C=CC=C1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-methyl-succinic acid diethyl ester; Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate; diethyl (2R,3R)-2-methyl-3-hydroxysuccinate",
            "KEGG: C04586",
            "MetaCyc: DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.86,
        "deltagerr": 0.92,
        "formula": "C9H16O5",
        "id": "cpd02794",
        "inchikey": "UNVUFOXAXGOVFT-RNFRBKRXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.22",
        "pkb": "1:6:-4.01;1:8:-6.93;1:10:-7.60",
        "smiles": "CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate",
            "KEGG: C04587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.86,
        "deltagerr": 0.92,
        "formula": "C9H16O5",
        "id": "cpd02795",
        "inchikey": "UNVUFOXAXGOVFT-NKWVEPMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.22",
        "pkb": "1:6:-4.01;1:8:-6.93;1:10:-7.60",
        "smiles": "CCOC(=O)[C@@H](C)[C@@H](O)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-D-galactosamine 4,6-bissulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate",
            "KEGG: C04589",
            "MetaCyc: UDP-ACETYL-ETCETERA-BISSULFATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -985.9,
        "deltagerr": 3.49,
        "formula": "C17H23N3O23P2S2",
        "id": "cpd02796",
        "inchikey": "LPADIYKTUSHKJJ-RXKPRGQLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 763.0,
        "name": "UDP-N-acetyl-D-galactosamine 4,6-bissulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.71;1:14:1.74;1:24:3.18;1:26:-1.66;1:29:-2.31;1:38:14.08;1:40:12.68;1:43:9.70",
        "pkb": "1:38:-3.66;1:40:-3.79",
        "smiles": "CC(=O)N[C@H]1C(OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sn-3-O-(Geranylgeranyl)glycerol 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate; sn-3-O-(Geranylgeranyl)glycerol 1-phosphate",
            "KEGG: C04590"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 176.22,
        "deltagerr": 2.36,
        "formula": "C23H39O6P",
        "id": "cpd02797",
        "inchikey": "BJLPWUCPFAJINB-UAQSTNRTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "sn-3-O-(Geranylgeranyl)glycerol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.51;1:4:6.53;1:9:13.70",
        "pkb": "1:9:-3.39;1:10:-4.17",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toluene-cis-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-1S,2R-dihydroxy-3-methyl-cyclohexa-3,5-diene; (1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol; (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol; Toluene-cis-dihydrodiol; toluene-cis-1,2-dihydrodiol; toluene-cis-1,2-dihydroxydiol; toluene-cis-dihydrodiol",
            "KEGG: C04592",
            "MetaCyc: TOLUENECISDHDIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.96,
        "deltagerr": 1.72,
        "formula": "C7H10O2",
        "id": "cpd02798",
        "inchikey": "FTZZKLFGNQOODA-NKWVEPMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Toluene-cis-dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.35;1:8:14.81",
        "pkb": "1:4:-3.43;1:8:-3.34",
        "smiles": "CC1=CC=C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "micit",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-methylisocitrate; (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate; (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate; Methylisocitrate; Methylisocitric acid; methylisocitrate; methylisocitric acid; threo-Ds-2-methylisocitrate",
            "AraCyc: CPD-618",
            "BiGG: micit",
            "BrachyCyc: CPD-618",
            "KEGG: C04593",
            "MetaCyc: CPD-618"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -208.78,
        "deltagerr": 0.53,
        "formula": "C7H7O7",
        "id": "cpd02799",
        "inchikey": "HHKPKXCSHMJWCF-WVBDSBKLSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Methylisocitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.92;1:9:4.81;1:11:3.17;1:13:5.53",
        "pkb": "1:7:-4.07",
        "smiles": "C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13(S)-EOD",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate; (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid; (9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate; (9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoate; 13(S)-EOD; 13(s)-EOD",
            "AraCyc: EPOXYOCTA-CPD",
            "BrachyCyc: EPOXYOCTA-CPD",
            "CornCyc: EPOXYOCTA-CPD",
            "KEGG: C04594",
            "MetaCyc: EPOXYOCTA-CPD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 224.65,
        "deltagerr": 1.73,
        "formula": "C18H29O3",
        "id": "cpd02800",
        "inchikey": "ZFVKKBAQVWQQHP-ALADIWIOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "13(S)-EOD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.99",
        "pkb": "1:3:-4.87",
        "smiles": "CCCCC[C@@H]1O/C1=C\\C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDE",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene; 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene; DDE",
            "KEGG: C04596",
            "MetaCyc: DICHLOROBIS-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.11,
        "deltagerr": 1.22,
        "formula": "C14H8Cl4",
        "id": "cpd02801",
        "inchikey": "UCNVFOCBFJOQAL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "DDE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Bis(3,4-dimethoxyphenyl)-1,3-propanediol; 1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol; 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol",
            "KEGG: C04597",
            "MetaCyc: 12-BIS34-DIMETHOXYPHENYLPROPANE-13-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.51,
        "deltagerr": 3.54,
        "formula": "C19H24O6",
        "id": "cpd02802",
        "inchikey": "MLKIARXZUAHWAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.99;1:11:15.41",
        "pkb": "1:10:-3.23;1:11:-2.67;1:15:-4.29;1:20:-5.16;1:21:-4.76;1:24:-5.62",
        "smiles": "COc1ccc(C(O)C(CO)c2ccc(OC)c(OC)c2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine; PAF; Platelet-activating factor",
            "AlgaGEM: S_2_45_Acetyl_45_1_45_alkyl_45_sn_45_glycero_45_3_45_phosphocholine_c",
            "KEGG: C04598",
            "TS_Athaliana: met237_c; met237_r"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H21NO7PR",
        "id": "cpd02803",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:1.86",
        "pkb": "1:2:-4.24;1:14:-7.02",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MPTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; MPTP",
            "KEGG: C04599"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 208.41,
        "deltagerr": 2.03,
        "formula": "C12H16N",
        "id": "cpd02804",
        "inchikey": "PLRACCBDVIHHLZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "MPTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:8.54",
        "smiles": "C[NH+]1CC=C(c2ccccc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-2-methylpyridine-4,5-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate; 3-hydroxy-2-methylpyridine-4,5-dicarboxylate",
            "KEGG: C04604",
            "MetaCyc: CPD-234"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -128.78,
        "deltagerr": 2.07,
        "formula": "C8H5NO5",
        "id": "cpd02805",
        "inchikey": "LVJJEIJOKPHQOU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "3-Hydroxy-2-methylpyridine-4,5-dicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.11;1:9:3.68;1:12:5.13",
        "pkb": "1:8:-6.18;1:11:2.13",
        "smiles": "Cc1[nH+]cc(C(=O)[O-])c(C(=O)[O-])c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene; 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene",
            "KEGG: C04606",
            "MetaCyc: 5-34-DIACETOXYBUT-1-YNYL-22-BITHIOP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.94,
        "deltagerr": 5.3,
        "formula": "C16H14O4S2",
        "id": "cpd02806",
        "inchikey": "RGIIXLVKXLFDLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.12",
        "pkb": "1:9:-6.72;1:22:-7.33",
        "smiles": "CC(=O)OCC(C#Cc1ccc(-c2cccs2)s1)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cosmetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1- benzopyran-4-one; 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone; 7-O-beta-D-glucosyl-5,7,4'-trihydroxyflavone; 7-O-beta-D-glucosyl-apigenin; Apigenin 7-O-beta-D-glucoside; Apigenin 7-O-glucoside; Apigetrin; Cosmetin; Cosmosiin; apigenin 7-O-beta-D-glucoside; cosmosiin; cosmosin",
            "AraCyc: APIGENIN-7-O-BETA-D-GLUCOSIDE",
            "CornCyc: APIGENIN-7-O-BETA-D-GLUCOSIDE",
            "KEGG: C04608",
            "MetaCyc: APIGENIN-7-O-BETA-D-GLUCOSIDE",
            "PlantCyc: APIGENIN-7-O-BETA-D-GLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.52,
        "deltagerr": 3.11,
        "formula": "C21H20O10",
        "id": "cpd02807",
        "inchikey": "KMOUJOKENFFTPU-QNDFHXLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Cosmetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.20;1:10:14.42;1:11:13.20;1:12:15.03;1:24:7.30;1:31:8.74",
        "pkb": "1:1:-5.39;1:3:-4.30;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:24:-6.43;1:31:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-3-N-acetyl-beta-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-3-N-acetyl-beta-D-galactosamine; D-galactosyl-3-N-acetyl-beta-D-galactosamine; beta-D-Galp-(1->3)-beta-D-GalpNAc; beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine",
            "KEGG: C04610",
            "MetaCyc: CPD-8546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -371.11,
        "deltagerr": 3.05,
        "formula": "C14H25NO11",
        "id": "cpd02808",
        "inchikey": "HMQPEDMEOBLSQB-UFLFEMAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "D-Galactosyl-3-N-acetyl-beta-D-galactosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.77;1:16:15.20;1:17:14.73;1:19:13.60;1:20:13.18;1:21:14.29;1:22:12.21;1:23:11.49",
        "pkb": "1:16:-2.98;1:17:-2.98;1:19:-3.65;1:20:-3.64;1:21:-3.68;1:22:-3.95;1:23:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indol-3-ylacetyl-myo-inositol L-arabinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Indol-3-ylacetyl-myo-inositol L-arabinoside",
            "KEGG: C04611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.59,
        "deltagerr": 2.12,
        "formula": "C21H27NO11",
        "id": "cpd02809",
        "inchikey": "RBVNENAKUTUHCM-WLTDUWBPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "Indol-3-ylacetyl-myo-inositol L-arabinoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.55;1:12:12.99;1:14:15.33;1:15:13.45;1:21:12.03;1:24:14.40;1:25:13.96;1:27:14.83",
        "pkb": "1:10:-3.66;1:12:-3.66;1:14:-3.65;1:15:-3.65;1:21:-3.95;1:24:-3.67;1:25:-3.53",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[2-[[[5-[(2,4-dioxo-1H-pyrimidin-1-yl)]-3,4-dihydroxy- tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy- phosphinoyl]oxy-4-hydroxy-6-methyl-5-oxo-tetrahydropyran-3-yl] acetamide; UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose; UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose; UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose",
            "KEGG: C04613",
            "MetaCyc: UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -480.98,
        "deltagerr": 1.52,
        "formula": "C17H23N3O16P2",
        "id": "cpd02810",
        "inchikey": "XBILTLYIKDPORV-UZBREDNWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.95;1:10:9.70;1:14:14.09;1:20:3.18;1:24:1.74;1:30:11.91;1:33:12.45",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.86;1:38:-1.75",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)C(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(alpha-D-Mannosyl)-beta-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(alpha-D-Mannosyl)-beta-D-mannosyl-R; alpha-D-Mannosyl-1,3-(R1)-beta-D-mannosyl-R2; alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2",
            "AraCyc: ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY",
            "BrachyCyc: ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY",
            "CornCyc: ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY",
            "KEGG: C04614",
            "MetaCyc: ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O11R",
        "id": "cpd02811",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "3-(alpha-D-Mannosyl)-beta-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.00;1:9:12.48;1:17:11.96;1:21:13.47;1:22:14.27;1:23:14.72;1:24:15.20",
        "pkb": "1:7:-3.66;1:9:-3.93;1:14:-4.35;1:17:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98;1:24:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-erythro-Isocitric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate; (1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate; D-erythro-Isocitric acid; D-erythro-isocitrate; L-alloisocitrate; allocitrate",
            "KEGG: C04617",
            "MetaCyc: CPD-10748"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -228.91,
        "deltagerr": 0.49,
        "formula": "C6H5O7",
        "id": "cpd02812",
        "inchikey": "ODBLHEXUDAPZAU-OKKQSCSOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "D-erythro-Isocitric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.41;1:7:3.07;1:10:14.06;1:13:4.68",
        "pkb": "1:10:-4.02",
        "smiles": "O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide; (E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide",
            "KEGG: C04621",
            "MetaCyc: CPD-2204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H8N2O5",
        "id": "cpd02813",
        "inchikey": "LYAHJFZLDZDIOH-SOFGYWHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.17",
        "pkb": "1:4:-3.73;1:14:-0.87;1:18:-4.72",
        "smiles": "NC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide; (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide; 2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide; AF-2; Furylfuramide",
            "KEGG: C04622; C19558",
            "MetaCyc: Z-2-2-FURYL-3-5-NITRO-2-FURYLACRYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H8N2O5",
        "id": "cpd02814",
        "inchikey": "LYAHJFZLDZDIOH-VURMDHGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.17",
        "pkb": "1:3:-3.73;1:13:-0.87;1:15:-4.72",
        "smiles": "NC(=O)/C(=C\\c1ccc([N+](=O)[O-])o1)c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDT",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane; 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane; 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane; Clofenotane; DDT; Dichlorodiphenyltrichloroethane",
            "AlgaGEM: S_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_45_chlorophenyl_41_ethane_c",
            "AraGEM: S_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_45_chlorophenyl_41_ethane_c",
            "KEGG: C04623",
            "Maize_C4GEM: S_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_45_chlorophenyl_41_ethane_c",
            "MetaCyc: CPD-43"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.32,
        "deltagerr": 1.11,
        "formula": "C14H9Cl5",
        "id": "cpd02815",
        "inchikey": "YVGGHNCTFXOJCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "DDT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate; 2,4-dichloro-2,5-dihydro-5-oxofuran-2-acetate; 3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate",
            "KEGG: C04625",
            "MetaCyc: 24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -141.46,
        "deltagerr": 1.34,
        "formula": "C6H3Cl2O4",
        "id": "cpd02816",
        "inchikey": "RNYNGUYSDYOCLB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.29",
        "pkb": "1:6:-7.26",
        "smiles": "O=C([O-])CC1(Cl)C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cob",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-mercaptoheptanoyl threonine phosphate; CoB; Coenzyme B; H-S-CoB; HS-HTP; HTP; N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate; N-(7-Mercaptoheptanoyl)threonine O3-phosphate; N-(7-mercaptoheptanoyl)-3-O-phosphono-L-threonine; N-(7-mercaptoheptanoyl)-3-phospho-L-threonine; N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate; N-(7-mercaptoheptanoyl)threonine 3-O-phosphate; N-(7-mercaptoheptanoyl)threonine O3-phosphate; N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine; N-(7-sulfanylheptanoyl)-3-phospho-L-threonine; N-(7-sulfanylheptanoyl)-L-threonine 3-O-phosphate; coenzyme B; coenzyme b",
            "BiGG: cob",
            "BrachyCyc: CPD-1281",
            "KEGG: C04628",
            "MetaCyc: CPD-1281",
            "iAF692: cob"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -156.6,
        "deltagerr": 0.99,
        "formula": "C11H19NO7PS",
        "id": "cpd02817",
        "inchikey": "JBJSVEVEEGOEBZ-SCZZXKLOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "HTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.37;1:12:10.20;1:15:3.85;1:19:1.31;1:20:6.42",
        "pkb": "1:13:-1.38",
        "smiles": "C[C@@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCCCCCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethylamine(alkyl-substituted derivatives)",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimethylamine(alkyl-substituted derivatives)"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H10N",
        "id": "cpd02818",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Trimethylamine(alkyl-substituted derivatives)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[5-amino-2-[[[5-[(2,4-dioxo-1H-pyrimidin-1-yl)]-3,4-dihydroxy- tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy- phosphinoyl]oxy-4-hydroxy-6-methyl-tetrahydropyran-3-yl]acetamide; UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose; UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose; UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine; UDP-4-amino-4,6-dideoxy-alpha-D-N-acetyl-D-glucosamine; UDP-N-acetylbacillosamine",
            "KEGG: C04630",
            "MetaCyc: UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -685.42,
        "deltagerr": 3.2,
        "formula": "C17H27N4O15P2",
        "id": "cpd02819",
        "inchikey": "FUUMLYWEEZBCQR-ZNSWQWQUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.0,
        "name": "UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.79;1:10:9.75;1:14:13.63;1:20:3.18;1:24:1.74;1:30:12.19;1:33:14.25",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.35;1:36:8.74",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uaccg",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-GlcNAc-enolpyruvate; UDP-GlcNAc-pyruvate enol ether; UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine; UDP-N-acetyl-3-(1-carboxyvinyl)-alpha-D-glucosamine; UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine; UDP-N-acetyl-3-O--1-carboxyvinyl-D-glucosamine; UDP-N-acetyl-alpha-D-glucosamine-3-O-pyruvate ether; UDP-N-acetyl-alpha-D-glucosamine-enolpyruvate; UDP-N-acetylglucosamine enolpyruvate; UDP-N-acetylglucosamine-3-O-pyruvate ether; UDP-N-acetylglucosamine-3-O-pyruvateether; UDP-N-acetylglucosamine-enolpyruvate",
            "BiGG: uaccg",
            "BrachyCyc: UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE",
            "EcoCyc: UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE",
            "KEGG: C04631",
            "MetaCyc: UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -539.05,
        "deltagerr": 1.6,
        "formula": "C20H26N3O19P2",
        "id": "cpd02820",
        "inchikey": "BEGZZYPUNCJHKP-DBYWSUQTSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 674.0,
        "name": "UDP-N-acetylglucosamine enolpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.03;1:14:1.73;1:16:14.12;1:25:2.98;1:27:3.62;1:35:13.21;1:37:12.63;1:40:9.70",
        "pkb": "1:16:-3.65;1:35:-3.66;1:37:-3.79",
        "smiles": "C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate; 1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate",
            "KEGG: C04634"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.0,
        "deltagerr": 2.37,
        "formula": "C7H7O4",
        "id": "cpd02821",
        "inchikey": "PUCYIVFXTPWJDD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.50;1:7:14.40;1:9:3.55",
        "pkb": "1:5:-4.54;1:7:-3.54",
        "smiles": "O=C([O-])C1(O)C=CC=CC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkenylglycerophosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine; 1-Alkenylglycerophosphoethanolamine",
            "KEGG: C04635",
            "iRS1563: M_C04635_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15NO6PR",
        "id": "cpd02822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "1-Alkenylglycerophosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.66;1:10:1.87",
        "pkb": "1:2:-4.70;1:7:-3.40;1:14:10.00",
        "smiles": "*/C=C\\OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine",
            "KEGG: C04636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H49NO8PR",
        "id": "cpd02823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:10:-7.06;1:16:-5.25",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,3-di-O-geranylgeranylglyceryl phosphate; 2,3-Bis-O-(geranylgeranyl)-sn-glycerol-1-phosphate; 2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate; 2,3-Digeranylgeranyl sn-glycerol 1-phosphate; 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate; 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; 2,3-di-O-geranylgeranyl-sn-glycerol 1-phosphate; DGGGP; unsaturated archaetidate",
            "KEGG: C04638",
            "MaizeCyc: BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE",
            "MetaCyc: BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 604.4,
        "deltagerr": 4.77,
        "formula": "C43H71O6P",
        "id": "cpd02824",
        "inchikey": "WHMXLRRVANEOOG-MVFIEKMPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 715.0,
        "name": "2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.25;1:4:6.27",
        "pkb": "1:8:-4.53;1:11:-3.89",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dioxotetrahydropyrimidine D-ribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dioxotetrahydropyrimidine D-ribonucleotide; a 2,4-dioxotetrahydropyrimidine D-ribonucleotide",
            "KEGG: C04639",
            "MetaCyc: A-24-DIOXOTETRAHYDROPYRIMIDINE-D-RIBONU"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -255.38,
        "deltagerr": 1.51,
        "formula": "C9H13N2O9P",
        "id": "cpd02825",
        "inchikey": "NBWDKGJHOHJBRJ-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "2,4-Dioxotetrahydropyrimidine D-ribonucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.69;1:10:11.59;1:14:14.09;1:19:1.23;1:20:6.25",
        "pkb": "1:3:-4.33;1:9:-3.78;1:14:-3.66;1:17:-7.70",
        "smiles": "O=C1CCN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fpram",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5'-Phosphoribosyl)-N-formylglycinamidine; 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine; 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine; 2-(formamido)-N1-(5-phospho-beta-D-ribosyl)acetamidine; 2--Formamido-N1-(5-phospho-D-ribosyl)acetamidine; 5'-Phosphoribosyl-N-formylglycinamidine; 5'-Phosphoribosylformylglycinamidine; 5'-phosphoribosyl-N-formyl glycineamidine; 5'-phosphoribosylformylglycinamidine; 5-phosphoribosyl-N-formylglycineamidine; FGAM",
            "AraCyc: 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE",
            "BiGG: fpram",
            "BrachyCyc: 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE",
            "KEGG: C04640",
            "MetaCyc: 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -381.6,
        "deltagerr": 2.19,
        "formula": "C8H15N3O8P",
        "id": "cpd02826",
        "inchikey": "PMCOGCVKOAOZQM-XVFCMESISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "5'-Phosphoribosylformylglycinamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.57;1:8:14.02;1:11:1.23;1:12:6.22;1:17:15.60",
        "pkb": "1:2:-5.60;1:6:-3.78;1:8:-3.66;1:19:7.38;1:20:-2.02",
        "smiles": "[NH2+]=C(CNC=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate; 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate",
            "KEGG: C04641",
            "MetaCyc: CPD-456"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.66,
        "deltagerr": 0.45,
        "formula": "C9H17O11P",
        "id": "cpd02827",
        "inchikey": "PLJAVYDLNJODGD-XIBIAKPJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.21;1:11:13.18;1:14:14.21;1:15:14.68;1:17:15.17;1:19:1.24;1:20:6.26",
        "pkb": "1:4:-4.39;1:7:-3.95;1:11:-3.68;1:14:-3.65;1:15:-2.98;1:17:-2.98",
        "smiles": "O=P([O-])([O-])OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5cm2hms",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-5-carboxymethylmuconate semialdehyde; 2-hydroxy-5-carboxymethyl-cis,cis-muconate 6-semialdehyde; 2-hydroxy-5-carboxymethylmuconate 6-semialdehyde; 2-hydroxy-5-carboxymethylmuconate semialdehyde; 5-Carboxymethyl-2-hydroxymuconate semialdehyde; 5-Carboxymethyl-2-hydroxymuconic semialdehyde; 5-carboxymethyl-2-hydroxymuconate 6-semialdehyde; 5-carboxymethyl-2-hydroxymuconate semialdehyde",
            "BiGG: 5cmhmsa",
            "KEGG: C04642",
            "MetaCyc: CPD-783",
            "iMA945: 5cm2hms",
            "iMO1053-PAO1: 5cm2hms"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -187.4,
        "deltagerr": 1.17,
        "formula": "C8H6O6",
        "id": "cpd02828",
        "inchikey": "NLXIEJRQAIHYPN-SOSXVSKCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "5-Carboxymethyl-2-hydroxymuconic semialdehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.98;1:12:11.55;1:13:3.01",
        "pkb": "1:7:-5.76;1:12:-6.21",
        "smiles": "O=C/C(=C\\C=C(\\O)C(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate; 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oate; 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate",
            "ChlamyCyc: CHOLANATE2",
            "EcoCyc: CHOLANATE2",
            "KEGG: C04643",
            "MetaCyc: CHOLANATE2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -159.43,
        "deltagerr": 7.08,
        "formula": "C24H37O5",
        "id": "cpd02829",
        "inchikey": "RHCPKKNRWFXMAT-RRWYKFPJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:4.44;1:29:18.36",
        "pkb": "1:18:-0.33;1:28:-7.43;1:29:-1.37",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestanoyl_45_CoA_c",
            "AraGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestanoyl_45_CoA_c",
            "BiGG: dhcholestancoa",
            "KEGG: C04644",
            "Maize_C4GEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestanoyl_45_CoA_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -822.18,
        "deltagerr": 8.09,
        "formula": "C48H76N7O19P3S",
        "id": "cpd02830",
        "inchikey": "SBYLHTNKEWSLBA-SEDXAVTFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1180.0,
        "name": "3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:3.27;1:47:0.83;1:56:12.61;1:59:0.92;1:60:5.94",
        "pkb": "1:56:-3.87;1:65:-7.46;1:66:-1.06;1:69:4.89",
        "smiles": "CC(CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein 6-(D-glucose-1-phospho)-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(D-Glucose-1-phospho)-D-mannosylglycoprotein; 6-(D-glucose-1-phospho)-D-mannosylglycoprotein; CPD-8559; Glycoprotein 6-(D-glucose-1-phospho)-D-mannose; glycoprotein 6-(D-glucose-1-phospho)-D-mannose",
            "KEGG: C04645",
            "MetaCyc: CPD-8559"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O14PR",
        "id": "cpd02831",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1144.0,
        "name": "Glycoprotein 6-(D-glucose-1-phospho)-D-mannose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.28;1:12:1.59;1:14:13.48;1:15:14.73;1:21:12.99;1:24:15.21;1:26:12.45;1:28:11.93",
        "pkb": "1:9:-3.68;1:14:-3.65;1:15:-2.98;1:21:-3.65;1:24:-3.68;1:26:-3.92;1:28:-3.96",
        "smiles": "*O[C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Thioinosine 5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Thioinosine 5'-monophosphate; 6-Thioinosine-5'-monophosphate; 9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine",
            "AlgaGEM: S_6_45_Thioinosine_32_5_39__45_monophosphate_c",
            "AraGEM: S_6_45_Thioinosine_32_5_39__45_monophosphate_c",
            "BiGG: 6tins5mp",
            "JP_Creinhardtii_MSB: M_6tins5mp_c",
            "KEGG: C04646"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -260.63,
        "deltagerr": 3.08,
        "formula": "C10H11N4O7PS",
        "id": "cpd02832",
        "inchikey": "ZKRFOXLVOKTUTA-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "6-Thioinosine 5'-monophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:16:7.55;1:18:13.98;1:21:1.24;1:22:6.23",
        "pkb": "1:9:-0.20;1:14:-3.85;1:15:-2.19;1:18:-3.67",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Fucosyl-(1->2)-D-galactosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl; Glycolipid alpha-L-fucosyl-1,2-beta-D-galactose; Glycoprotein alpha-L-fucosyl-(1,2)-D-galactose; H-antigen; alpha-L-Fucosyl-(1->2)-D-galactosyl-R; alpha-L-Fucosyl-1,2-beta-D-galactoside; alpha-L-Fucosyl-1,2-beta-D-galactosyl-R; alpha-L-fucosyl-1,2-beta-D-galactosyl-R",
            "BrachyCyc: ALPHA-L-FUCOSYL-12-BETA-D-GALACTOSYL-R",
            "KEGG: C04648",
            "MaizeCyc: ALPHA-L-FUCOSYL-12-BETA-D-GALACTOSYL-R",
            "MetaCyc: H-antigen",
            "PoplarCyc: ALPHA-L-FUCOSYL-12-BETA-D-GALACTOSYL-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O10R",
        "id": "cpd02833",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 887.0,
        "name": "alpha-L-Fucosyl-(1->2)-D-galactosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.31;1:13:14.02;1:15:12.72;1:19:14.57;1:21:15.09;1:22:12.10",
        "pkb": "1:7:-3.68;1:9:-4.06;1:11:-4.66;1:13:-3.65;1:15:-3.95;1:19:-3.68;1:21:-2.98;1:22:-3.61",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-Amino-4-(hydroxymethylphosphinyl)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-amino-4-(hydroxymethylphosphinyl)butyric acid; (S)-4-[hydroxy(methyl)phosphinyl]-2-aminobutyric acid; (S)-phosphinothricin; DL-phosphinothricin; L-2-Amino-4-(hydroxymethylphosphinyl)butanoate; L-glufosinate; L-phophinothricin; L-phosphinothricin; glufosinate; phosphinothricin; phosphinothricine",
            "KEGG: C04650",
            "MetaCyc: L-PHOSPHINOTHRICIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO4P",
        "id": "cpd02834",
        "inchikey": "IAJOBQBIJHVGMQ-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "L-2-Amino-4-(hydroxymethylphosphinyl)butanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.73;1:11:1.86",
        "pkb": "1:8:9.53",
        "smiles": "CP(=O)([O-])CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "u23ga",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,3-bis(3-hydroxymyristoyl)glucosamine; UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine; UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine; UDP-2,3-bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine; UDP-2,3-bis[O-(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine; UDP-2,3-diacyl-glucosamine; UDP-2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine",
            "AraCyc: OH-MYRISTOYL",
            "BiGG: u23ga",
            "BrachyCyc: OH-MYRISTOYL",
            "KEGG: C04652",
            "MetaCyc: OH-MYRISTOYL"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -84.55,
        "deltagerr": 2.72,
        "formula": "C43H75N3O20P2",
        "id": "cpd02835",
        "inchikey": "KOJCFMYSTWNMQW-RUAJDYCTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1015.0,
        "name": "UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.10;1:12:14.03;1:18:1.74;1:28:3.18;1:45:13.21;1:49:12.66;1:56:9.70;1:68:14.79",
        "pkb": "1:12:-3.65;1:45:-3.66;1:49:-3.79;1:68:-2.98",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate; (13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate",
            "BiGG: prostg1",
            "KEGG: C04654",
            "MetaCyc: 13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 157.84,
        "deltagerr": 2.08,
        "formula": "C20H31O5",
        "id": "cpd02836",
        "inchikey": "VXPBDCBTMSKCKZ-XQHNHVHJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.69;1:23:4.35",
        "pkb": "1:8:-7.61;1:10:-2.93;1:16:-5.04",
        "smiles": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate; (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate",
            "KEGG: C04655",
            "MetaCyc: HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -266.05,
        "deltagerr": 1.01,
        "formula": "C16H25O7",
        "id": "cpd02837",
        "inchikey": "DQIHPEKINXOMBM-MLGOLLRUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.72;1:9:3.56;1:12:5.81;1:14:5.13",
        "pkb": "1:5:-4.26",
        "smiles": "CCCCCCCCCC[C@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R; 1,3-beta-D-galactosyl-N-acetyl-D-glucosaminyl-R; beta-Gal-13-beta-GlcNac-R",
            "KEGG: C04656",
            "MetaCyc: 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO; beta-Gal-13-beta-GlcNac-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd02838",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.64;1:9:12.91;1:18:12.28;1:21:14.26;1:22:13.42;1:23:15.19;1:24:14.72",
        "pkb": "1:9:-3.64;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98;1:24:-2.98;1:27:-1.57",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate",
            "KEGG: C04660"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -308.1,
        "deltagerr": 3.7,
        "formula": "C21H42N7O17P2",
        "id": "cpd02839",
        "inchikey": "PVNBAUCASRIGKP-AWMQQPGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 728.0,
        "name": "3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:1.42;1:42:6.45;1:45:0.82;1:46:5.85",
        "pkb": "1:32:-2.60;1:34:10.98;1:36:11.58;1:38:8.52",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epicholate; 12-epicholic acid; 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate; 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid; 3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate; 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate; 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid",
            "KEGG: C04661",
            "MetaCyc: CPD-1085"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd02840",
        "inchikey": "BHQCQFFYRZLCQQ-KRHHAYMPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:28:4.48",
        "pkb": "1:10:-0.73;1:19:-0.16;1:26:-1.47",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Amino-1-ribofuranosylimidazole-4-carboxyamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide; 5-Amino-1-ribofuranosylimidazole-4-carboxyamide; 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranoside; AICA riboside; Acadesine",
            "KEGG: C04663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.89,
        "deltagerr": 1.05,
        "formula": "C9H14N4O5",
        "id": "cpd02841",
        "inchikey": "RTRQQBHATOEIAF-UUOKFMHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "5-Amino-1-ribofuranosylimidazole-4-carboxyamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.45;1:8:13.78;1:10:14.93;1:18:14.37",
        "pkb": "1:4:-4.76;1:7:-3.85;1:8:-3.67;1:10:-2.98;1:13:4.82;1:16:-8.93;1:17:-3.49",
        "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide",
        "abstract_compound": null,
        "aliases": [
            "Name: Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide; Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide; Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-methylcobamide",
            "MetaCyc: CPD-7163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H87CoN13O15P",
        "id": "cpd02842",
        "inchikey": "VPKSATWUTVJDMY-CXCINMATSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1321.0,
        "name": "Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide",
        "notes": [
            "GC"
        ],
        "pka": "1:67:15.40;1:74:14.52;1:75:8.64;1:83:12.58;1:85:1.82",
        "pkb": "1:74:-2.98;1:75:-5.62;1:79:-0.94;1:81:-1.43;1:82:-0.44;1:83:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(O)ccc96)[Co-3]753(C)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eig3p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate; D-erythro-1-(imidazol-4-yl)-glycerol 3-phosphate; D-erythro-1-(imidazol-4-yl)-glycerol-3-phosphate; D-erythro-Imidazole-glycerol 3-phosphate; D-erythro-Imidazole-glycerol phosphate; D-erythro-imidazol-glycerol-phosphate; D-erythro-imidazole-glycerol-P; D-erythro-imidazole-glycerol-phosphate; IGP; d-erythro-imidazole-glycerol-phosphate; erythro-imidazole-glycerol-P; erythro-imidazole-glycerol-phosphate; imidazole glycerol phosphate",
            "AraCyc: D-ERYTHRO-IMIDAZOLE-GLYCEROL-P",
            "BiGG: eig3p",
            "BrachyCyc: D-ERYTHRO-IMIDAZOLE-GLYCEROL-P",
            "KEGG: C04666",
            "MetaCyc: D-ERYTHRO-IMIDAZOLE-GLYCEROL-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -188.08,
        "deltagerr": 0.9,
        "formula": "C6H9N2O6P",
        "id": "cpd02843",
        "inchikey": "HFYBTHCYPKEDQQ-RITPCOANSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "D-erythro-imidazol-glycerol-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.11;1:6:14.32;1:8:1.48;1:9:6.60;1:13:12.34",
        "pkb": "1:5:-3.78;1:6:-3.61;1:15:5.79",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)c1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate; (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate",
            "KEGG: C04670",
            "MetaCyc: CPD-1945"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.47,
        "deltagerr": 1.57,
        "formula": "C7H9O4",
        "id": "cpd02844",
        "inchikey": "BYPXGAVDTZXOLE-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.07;1:11:13.41",
        "pkb": "1:10:-7.96;1:11:-3.50",
        "smiles": "O=C1C[C@@H](C(=O)[O-])CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-(15S)-11-alpha-hydroxy-9,15-dioxoprostanoate; (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate; 13,14-dihydro-15-oxo-prostaglandin E2",
            "KEGG: C04671",
            "MetaCyc: ALPHA-HYDROXY-915-DIOXOPROSTANOATE",
            "PoplarCyc: ALPHA-HYDROXY-915-DIOXOPROSTANOATE",
            "SoyCyc: ALPHA-HYDROXY-915-DIOXOPROSTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 160.0,
        "deltagerr": 2.09,
        "formula": "C20H31O5",
        "id": "cpd02845",
        "inchikey": "CUJMXIQZWPZMNQ-XYYGWQPLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.74;1:23:4.25",
        "pkb": "1:8:-7.71;1:10:-2.91;1:16:-7.10",
        "smiles": "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13(S)-EOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate; (9Z)-(13S)-12,13-epoxyoctadeca-9,11,15-trienoate; (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate; (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid; (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate; (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid; (9Z,15Z)-(13S)-12,13-epoxyoctadeca-9,11,15-trienoate; 12,13(S)-EOT; 12,13(S)-EOTrE; 12,13(S)-epoxylinolenate; 12,13(S)-epoxylinolenic acid; 12,13-EOT; 12,13-epoxy-octadecatrienoic acid; epoxylinolenic acid",
            "AraCyc: CPD-728",
            "BrachyCyc: CPD-728",
            "CornCyc: CPD-728",
            "KEGG: C04672",
            "MetaCyc: CPD-728"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 223.66,
        "deltagerr": 1.8,
        "formula": "C18H27O3",
        "id": "cpd02846",
        "inchikey": "YZBZORUZOSCZRN-DCUPSMFCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "12,13(S)-EOT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.99",
        "pkb": "1:21:-4.87",
        "smiles": "CC/C=C\\C[C@@H]1O/C1=C\\C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol; 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; Amidino-3-keto-scyllo-inosamine; D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; amidino-3-keto-scyllo-inosamine",
            "KEGG: C04673",
            "MetaCyc: D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -39.45,
        "deltagerr": 2.35,
        "formula": "C7H14N3O5",
        "id": "cpd02847",
        "inchikey": "MMPAYJAQJWVMJV-LVBGKUAWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.78;1:8:13.58;1:11:14.87;1:12:12.09",
        "pkb": "1:4:-2.95;1:6:-3.83;1:8:-3.50;1:11:-3.67;1:12:-3.99;1:15:11.15",
        "smiles": "NC(=[NH2+])N[C@H]1[C@H](O)C(=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine",
            "KEGG: C04674"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -606.23,
        "deltagerr": 3.13,
        "formula": "C12H18NO17S2",
        "id": "cpd02848",
        "inchikey": "CRPMVGCTWVCEFA-STDISIGGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:8.66;1:11:11.61;1:16:-1.42;1:19:19.49;1:21:12.39;1:27:13.33;1:28:3.02;1:30:-2.31",
        "pkb": "1:11:-4.24;1:21:-3.95;1:27:-3.73",
        "smiles": "O=C([O-])[C@H]1OC(O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA; 3-Hydroxy-3-isohexeneylglutaryl-CoA; 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA; 3-hydroxy-3-isohexenyl-glutaryl-CoA",
            "KEGG: C04675",
            "MetaCyc: 3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA",
            "TS_Athaliana: met240_c",
            "iRS1563: M_C04675_c"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -403.45,
        "deltagerr": 2.23,
        "formula": "C32H47N7O20P3S",
        "id": "cpd02849",
        "inchikey": "ATTJZXQHBIJXLV-AWVQIHIZSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 975.0,
        "name": "3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.24;1:34:0.92;1:35:5.95;1:49:0.83;1:55:4.33",
        "pkb": "1:41:-1.06;1:43:5.00;1:45:-7.46",
        "smiles": "CC(C)=CCCC(O)(CC(=O)[O-])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testololactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-oxo-D-homoandrost-4-ene-3,17-dione; 3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone; 3-oxo-13,17-secoandrost-4-ene-17,13alpha-lactone; D-homo-17alpha-oxaandrost-4-ene-3,17-dione; Testololactone; hydrotestolactone; testololactone",
            "KEGG: C04676",
            "MetaCyc: TESTOLOLACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.33,
        "deltagerr": 6.91,
        "formula": "C19H26O3",
        "id": "cpd02850",
        "inchikey": "CNIXJDVUMXTEKX-DZBHQSCQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Testololactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.51",
        "pkb": "1:20:-4.81;1:22:-7.05",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aicar",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide; 5'-P-ribosyl-5-amino-4-imidazole carboxamide; 5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide; 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide; 5'-phosphoribosyl-5-amino-4-imidazole carboxamide; 5-Amino-1-(5-Phospho-D-ribosyl)imidazole-4-carboxamide; 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-Amino-1--5-Phospho-D-ribosylimidazole-4-carboxamide; 5-Aminoimidazole-4-carboxamide ribotide; 5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole; 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-amino-4-imidazolecarboxamide ribotide; AICA ribonucleotide; AICAR; Imidazole-4-carboxamide, 5-amino-1-beta-D-ribofuranosyl-, 5-(dihydrogen phosphate); Z-nucleotide; aminoimidazole carboxamide ribonucleotide",
            "AraCyc: AICAR",
            "BiGG: aicar",
            "BrachyCyc: AICAR",
            "KEGG: C04677",
            "MetaCyc: AICAR"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -199.24,
        "deltagerr": 1.08,
        "formula": "C9H13N4O8P",
        "id": "cpd02851",
        "inchikey": "NOTGFIUVDGNKRI-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "AICAR",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.45;1:15:13.84;1:16:14.54;1:20:1.22;1:21:6.27",
        "pkb": "1:8:-8.25;1:9:4.80;1:12:-3.85;1:15:-3.67;1:17:-3.52",
        "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-Carboxyphenyl phenylacetamidomethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: m-Carboxyphenyl phenylacetamidomethylphosphonate",
            "KEGG: C04684"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -106.84,
        "deltagerr": 2.38,
        "formula": "C16H14NO6P",
        "id": "cpd02852",
        "inchikey": "PQNMYMXNEUQFAJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "m-Carboxyphenyl phenylacetamidomethylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.05;1:5:18.62;1:15:1.57;1:23:3.83",
        "pkb": "1:11:-3.03",
        "smiles": "O=C(Cc1ccccc1)NCP(=O)([O-])Oc1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGA1",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate; (13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoate; PGA1; Prostaglandin A1; prostaglandin A1",
            "KEGG: C04685",
            "MetaCyc: CPD-1911"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.42,
        "deltagerr": 1.32,
        "formula": "C20H31O4",
        "id": "cpd02853",
        "inchikey": "BGKHCLZFGPIKKU-WYMLVPIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "PGA1",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.80;1:15:17.75;1:22:4.45",
        "pkb": "1:8:-5.10;1:15:-1.60",
        "smiles": "CCCCCC(O)/C=C/C1C=CC(=O)C1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin C1",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate; (13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoate; Prostaglandin C1; prostaglandin C1",
            "KEGG: C04686",
            "MetaCyc: CPD-1912"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.11,
        "deltagerr": 1.29,
        "formula": "C20H31O4",
        "id": "cpd02854",
        "inchikey": "PUIBPGHAXSCVRF-WYMLVPIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Prostaglandin C1",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.02;1:7:15.66;1:15:17.77;1:22:4.38",
        "pkb": "1:8:-7.58;1:15:-1.59",
        "smiles": "CCCCCC(O)/C=C/C1=CCC(=O)C1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate; (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate",
            "KEGG: C04687",
            "MetaCyc: CPD-1944"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.93,
        "deltagerr": 1.56,
        "formula": "C7H11O4",
        "id": "cpd02855",
        "inchikey": "PTPROPUVXIZJPL-HCWXCVPCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.26;1:10:13.91;1:11:15.35",
        "pkb": "1:10:-3.16;1:11:-3.15",
        "smiles": "O=C([O-])[C@H]1CC[C@H](O)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(Acetamidomethylene)-3-(hydroxymethyl)succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Acetamidomethylene)-3-(hydroxymethyl)succinate; 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate; 2-(acetamidomethylene)-3-(hydroxymethyl)succinate; 2-(hydroxymethyl)-3-(acetamidomethylene)succinate",
            "KEGG: C04690",
            "MetaCyc: 2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -123.42,
        "deltagerr": 0.65,
        "formula": "C8H9NO6",
        "id": "cpd02856",
        "inchikey": "BHXUWJPOOLFBAP-DJWKRKHSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "2-(Acetamidomethylene)-3-(hydroxymethyl)succinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.12;1:9:2.83;1:11:3.97;1:12:15.58",
        "pkb": "1:12:-2.73;1:15:-5.49",
        "smiles": "CC(=O)N/C=C(\\C(=O)[O-])C(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dda7p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dahp; 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate; 2-Dehydro-3-deoxy-D-arabino-heptonate7-phosphate; 2-dehydro-3-deoxy-D-arabino-heptonate 7-phosphate; 3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate; 3-Deoxy-D-arabino-heptulosonic acid 7-phosphate; 3-Deoxy-arabino-heptulonate 7-phosphate; 3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate; 3-deoxy-D-arabino-hept-2-ulosonate-7-phosphate; 3-deoxy-D-arabino-heptulosonate 7-phosphate; 3-deoxy-D-arabino-heptulosonate-7-P; 3-deoxy-D-arabino-heptulosonate-7-phosphate; 3-deoxy-arabino-heptulonate 7-phosphate; 3-deoxy-arabino-heptulosonate 7-phosphate; 3-deoxy-arabino-heptulosonate-7-P; 3-deoxy-d-arabino-heptulosonate-7-phosphate; DAHP",
            "AraCyc: 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P",
            "BiGG: 2dda7p",
            "BrachyCyc: 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P",
            "KEGG: C04691",
            "MetaCyc: 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -364.3,
        "deltagerr": 0.33,
        "formula": "C7H10O10P",
        "id": "cpd02857",
        "inchikey": "PJWIPEXIFFQAQZ-PUFIMZNGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "DAHP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.91;1:6:14.12;1:8:15.21;1:11:1.47;1:12:2.92;1:16:6.66",
        "pkb": "1:4:-3.61;1:6:-3.54;1:8:-3.27;1:17:-9.71",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cmaphis",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine; EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; Elongation factor 2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine",
            "BiGG: cmaphis",
            "KEGG: C04692",
            "iAF692: cmaphis",
            "iIN800: cmaphis",
            "iMM904: cmaphis"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17N5O4R2",
        "id": "cpd02858",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.42;1:13:12.56;1:17:13.43;1:20:16.59",
        "pkb": "1:8:10.56;1:10:5.90;1:23:2.09",
        "smiles": "*NC(=O)[C@H](Cc1c[nH]c(CC[C@H]([NH2+]C)C(=O)[O-])n1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside; 5-O-(indol-3-ylacetyl-myo-inositol) D-galactoside",
            "AraCyc: 5-O-INDOL-3-YLACETYL-MYO-ETCETERA",
            "CornCyc: 5-O-INDOL-3-YLACETYL-MYO-ETCETERA",
            "KEGG: C04695",
            "MaizeCyc: 5-O-INDOL-3-YLACETYL-MYO-ETCETERA",
            "MetaCyc: 5-O-INDOL-3-YLACETYL-MYO-ETCETERA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -352.97,
        "deltagerr": 3.2,
        "formula": "C22H29NO12",
        "id": "cpd02859",
        "inchikey": "CTIMKKNHIWVXHA-ICRLQBCGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.52;1:12:13.36;1:14:13.90;1:15:15.16;1:21:12.01;1:24:14.31;1:25:12.93;1:27:14.69",
        "pkb": "1:10:-3.66;1:12:-3.66;1:14:-3.65;1:15:-3.65;1:21:-3.95;1:24:-3.68;1:25:-3.65;1:27:-2.98",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside; methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside",
            "AraCyc: CPD-8198",
            "BrachyCyc: CPD-8198",
            "KEGG: C04698",
            "MetaCyc: CPD-8198",
            "SoyCyc: CPD-8198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.21,
        "deltagerr": 0.77,
        "formula": "C13H24O10",
        "id": "cpd02860",
        "inchikey": "ZUPSABSQBFCIOU-IBVRSMRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.10;1:9:14.57;1:11:12.72;1:20:13.31;1:21:14.01;1:22:15.09",
        "pkb": "1:4:-4.65;1:6:-3.61;1:9:-3.68;1:11:-3.95;1:12:-4.04;1:20:-3.69;1:21:-3.65;1:22:-2.98",
        "smiles": "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uAgl",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine",
            "BiGG: uAgl; uGgl",
            "KEGG: C04700",
            "iAO358: cll_284"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -984.91,
        "deltagerr": 4.39,
        "formula": "C34H52N7O24P2",
        "id": "cpd02861",
        "inchikey": "RLNOPSGEZLGFAH-OCMBHFTRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1004.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:1.73;1:25:2.95;1:27:12.09;1:48:13.37;1:51:9.58;1:59:4.05;1:63:3.49",
        "pkb": "1:67:10.32",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uGgla",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala); UDP-MurNAc-pentapeptide; UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D- alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine; UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)",
            "AraCyc: C3",
            "BiGG: uAgla; uGgla",
            "EcoCyc: C3",
            "KEGG: C04702",
            "MetaCyc: C3"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -436.52,
        "deltagerr": 3.2,
        "formula": "C40H62N9O26P2",
        "id": "cpd02862",
        "inchikey": "PFMVORMCVGOQKR-XNCOKRRHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1146.0,
        "name": "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:1.72;1:25:2.83;1:27:12.05;1:36:13.63;1:49:3.30;1:51:9.58;1:74:3.79",
        "pkb": "1:67:10.32",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-alpha-D-Galactosyl-sn-glycerol 3-phosphate; alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate; alpha-D-galactosyl-(1,1')-sn-glycerol 3-phosphate",
            "KEGG: C04703",
            "MetaCyc: CPD-449"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.16,
        "deltagerr": 0.44,
        "formula": "C9H17O11P",
        "id": "cpd02863",
        "inchikey": "VFHNNRXYOUPLDR-XIBIAKPJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.20;1:10:14.47;1:11:13.09;1:16:13.74;1:18:1.51;1:20:6.53;1:21:15.05",
        "pkb": "1:4:-4.35;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:16:-3.40;1:21:-2.98",
        "smiles": "O=P([O-])([O-])OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2-Chlorodienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-cis-dienelactone; cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide; cis-2-Chlorodienelactone; cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide; cis-4-Carboxymethylene-2-chlorobut-2-en-4-olide",
            "AlgaGEM: S_cis_45_2_45_Chloro_45_4_45_carboxymethylenebut_45_2_45_en_45_1_44_4_45_olide_c",
            "KEGG: C04706",
            "MetaCyc: CIS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-EN-",
            "iRS1563: M_C04706_c",
            "iRS1597: C04706_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.34,
        "deltagerr": 2.46,
        "formula": "C6H2ClO4",
        "id": "cpd02864",
        "inchikey": "ADSGHWJRPOXXTD-IHWYPQMZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "cis-2-Chlorodienelactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.45",
        "pkb": "1:6:-7.33",
        "smiles": "O=C([O-])/C=C1/C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-(15S)-11-alpha-hydroxy-9,15-dioxoprosta-13-enoate; (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate; (5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate; (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate; (5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate; 15-dehydro-prostaglandin E2",
            "AraCyc: HYDROXY-915-DIOXOPROSTA-13-ENOATE",
            "CornCyc: HYDROXY-915-DIOXOPROSTA-13-ENOATE",
            "KEGG: C04707",
            "MetaCyc: HYDROXY-915-DIOXOPROSTA-13-ENOATE",
            "PoplarCyc: HYDROXY-915-DIOXOPROSTA-13-ENOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 159.01,
        "deltagerr": 2.16,
        "formula": "C20H29O5",
        "id": "cpd02865",
        "inchikey": "YRTJDWROBKPZNV-KMXMBPPJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.69;1:23:4.30",
        "pkb": "1:8:-7.61;1:10:-2.94;1:16:-5.05",
        "smiles": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine",
            "KEGG: C04708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H48NO9R",
        "id": "cpd02866",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 519.0,
        "name": "1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.48;1:12:14.50;1:13:13.20;1:14:14.95;1:16:11.93;1:18:13.99;1:24:15.53",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.17;1:22:-4.32;1:24:-2.94",
        "smiles": "*C(O)C(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate",
            "KEGG: C04709"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -310.39,
        "deltagerr": 3.67,
        "formula": "C21H42N7O17P2",
        "id": "cpd02867",
        "inchikey": "GAODGIPKEKRVEC-MLIDHZNVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 728.0,
        "name": "3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:1.03;1:42:6.06;1:45:1.78;1:47:6.78",
        "pkb": "1:32:-2.60;1:34:10.96;1:36:11.56;1:38:8.12",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@@H]2COP(=O)([O-])[O-])O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene; 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene",
            "KEGG: C04711",
            "MetaCyc: 5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.39,
        "deltagerr": 5.25,
        "formula": "C14H12O3S2",
        "id": "cpd02868",
        "inchikey": "PNRXZPUOVXRYEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.64",
        "pkb": "1:6:-3.83;1:9:-7.00",
        "smiles": "CC(=O)OCC(O)C#Cc1ccc(-c2cccs2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate; (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate; (7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate; (7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinate; 7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate; 7-(5-carboxyl-5-oxopentanyl)-aminocephalosporinate",
            "KEGG: C04712",
            "MetaCyc: 7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -281.32,
        "deltagerr": 2.0,
        "formula": "C16H16N2O9S",
        "id": "cpd02869",
        "inchikey": "UKRMDFPJXIVYCZ-BXUZGUMPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.71;1:10:11.77;1:13:3.58;1:27:2.78",
        "pkb": "1:18:-1.79;1:22:-7.00;1:26:-9.68",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)[O-])[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopentenyl-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentenyl-AMP; N6-(Dimethylallyl)adenosine 5'-phosphate; N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate; N6-(delta2-isopentenyl)-adenosine 5'-monophosphate; N6-(dimethylallyl)adenosine 5'-phosphate; iPMP; iPRMP; isopentenyladenosine riboside-5'-monophosphate; isopentenyladenosine-5'-monophosphate",
            "AraCyc: CPD-4205",
            "BrachyCyc: CPD-4205",
            "ChlamyCyc: CPD-4205",
            "KEGG: C04713",
            "MetaCyc: CPD-4205"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -23.32,
        "deltagerr": 1.12,
        "formula": "C15H20N5O7P",
        "id": "cpd02870",
        "inchikey": "DUISZFLWBAPRBR-SDBHATRESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Isopentenyl-AMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:16:16.57;1:18:13.98;1:24:1.23;1:25:6.26",
        "pkb": "1:6:-7.59;1:9:-1.11;1:14:-3.85;1:15:3.71;1:16:-7.56;1:18:-3.67",
        "smiles": "CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nuatigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol; (20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol; Nuatigenin",
            "KEGG: C04715",
            "MetaCyc: 20S22S25S-2225-EPOXYFUROST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.22,
        "deltagerr": 10.37,
        "formula": "C27H42O4",
        "id": "cpd02871",
        "inchikey": "NELZMZLNTYWIPD-MLBSDYKWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Nuatigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.37;1:31:18.20",
        "pkb": "1:4:-3.07;1:5:-4.94;1:10:-4.08;1:31:-1.40",
        "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-5-beta-spirostan-3-beta-ol 3-0-beta-D-glucoside; (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside; Asparagoside A",
            "KEGG: C08886",
            "MetaCyc: CPD-1947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -234.35,
        "deltagerr": 11.08,
        "formula": "C33H54O8",
        "id": "cpd02872",
        "inchikey": "ZNEIIZNXGCIAAL-TXUJEBAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.21;1:9:13.20;1:10:14.42;1:11:15.03",
        "pkb": "1:2:-5.23;1:6:-3.95;1:9:-3.68;1:10:-3.65;1:11:-2.98;1:19:-4.73;1:26:-3.76;1:41:-4.26",
        "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13(S)-HPODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (13S)-HPODE; (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate; (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid; (9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate; 13(S)-HPODE; 13(S)-hydroperoxy-9(Z),11(E)-octadecadienoate; 13-HPOD; 13S-Hydroperoxy-9Z,11E-octadecadienoic acid",
            "AraCyc: 13-HYDROPEROXYOCTADECA-911-DIENOATE",
            "BiGG: 13Shpocdcy1829Z11Ea",
            "BrachyCyc: 13-HYDROPEROXYOCTADECA-911-DIENOATE",
            "KEGG: C04717",
            "MetaCyc: 13-HYDROPEROXYOCTADECA-911-DIENOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.17,
        "deltagerr": 1.51,
        "formula": "C18H31O4",
        "id": "cpd02873",
        "inchikey": "JDSRHVWSAMTSSN-IRQZEAMPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "13(S)-HPODE",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.99;1:22:11.71",
        "pkb": "1:21:-5.09;1:22:-4.24",
        "smiles": "CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one; 1,6,6-trimethyl-2,7-dioxabicyclo(3,2,2)nonan-3-one; 1,6,6-trimethyl-2,7-dioxobicyclo-(3,2,2)nonan-3-one",
            "KEGG: C04718",
            "MetaCyc: CPD-788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O3",
        "id": "cpd02874",
        "inchikey": "KAUZXNDCPVMFCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-4.38;1:13:-7.19",
        "smiles": "CC12CCC(CC(=O)O1)C(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone; 1-hydroxy-2-(beta-D-glucosyloxy)-9,10- anthraquinone",
            "KEGG: C04719",
            "MetaCyc: 1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -237.32,
        "deltagerr": 3.29,
        "formula": "C20H18O9",
        "id": "cpd02875",
        "inchikey": "QWAIGXQWLALUHA-UJXPUUNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:10:8.63;1:26:14.42;1:27:12.20;1:28:13.20;1:29:15.03",
        "pkb": "1:10:-4.80;1:12:-7.65;1:15:-5.43;1:20:-4.31;1:26:-3.68;1:27:-3.95;1:28:-3.65;1:29:-2.98",
        "smiles": "O=C1c2ccccc2C(=O)c2c1ccc(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIMBOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one; 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one; 2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one; DIMBOA",
            "BrachyCyc: CPD-6366",
            "ChlamyCyc: CPD-6366",
            "CornCyc: CPD-6366",
            "KEGG: C04720",
            "MetaCyc: CPD-6366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.63,
        "deltagerr": 1.86,
        "formula": "C9H9NO5",
        "id": "cpd02876",
        "inchikey": "GDNZNIJPBQATCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "DIMBOA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.85;1:13:10.80",
        "pkb": "1:4:-5.31;1:10:-5.93;1:12:-4.65;1:13:-4.99",
        "smiles": "COc1ccc2c(c1)OC(O)C(=O)N2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine",
            "KEGG: C04721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.73,
        "deltagerr": 7.17,
        "formula": "C26H42NO5",
        "id": "cpd02877",
        "inchikey": "WVULKSPCQVQLCU-PCSDRGNBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:26:18.30;1:27:15.84;1:32:3.77",
        "pkb": "1:15:-0.32;1:26:-1.17;1:28:-1.75",
        "smiles": "C[C@@H](CCC(=O)NCC(=O)[O-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate; (25R)-3alpha,7alpha,12alpha-trihydroxy5-beta-cholestan-26-oate; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-ate; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate; 3alpha,7alpha,12alpha-trihydroxy5-beta-cholestan-26-oate; trihydroxycoprostanic acid; trihydroxycoprostanoate",
            "BiGG: thcholstoic",
            "KEGG: C04722",
            "MetaCyc: CPD-1836"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.94,
        "deltagerr": 7.12,
        "formula": "C27H45O5",
        "id": "cpd02878",
        "inchikey": "CNWPIIOQKZNXBB-WBYPBBSPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.0,
        "name": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.30;1:31:4.62",
        "pkb": "1:10:-0.73;1:18:-0.16;1:22:-1.47",
        "smiles": "C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid; D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid; alpha-D-Mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl- diphosphoundecaprenol; alpha-D-Mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol; alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl-diphospholipid",
            "KEGG: C04724",
            "MetaCyc: D-MANNOSYL-RHAMNOSYL-ETCETERA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 557.07,
        "deltagerr": 6.91,
        "formula": "C73H120O21P2",
        "id": "cpd02879",
        "inchikey": "PWFHKWYTYWTQSK-VQWRVLIDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1394.0,
        "name": "D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:3.17;1:63:1.73;1:72:13.18;1:74:11.80;1:83:14.25;1:84:12.66;1:93:13.73;1:94:12.25",
        "pkb": "1:72:-3.66;1:74:-3.97;1:83:-3.68;1:84:-3.95;1:93:-3.68;1:94:-3.95",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Chlorodienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-trans-dienelactone; 2-trans-2-chlorodienelactone; trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide; trans-2-Chlorodienelactone; trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide",
            "AraCyc: TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E",
            "CornCyc: TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E",
            "KEGG: C04729",
            "MetaCyc: TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.34,
        "deltagerr": 2.46,
        "formula": "C6H2ClO4",
        "id": "cpd02880",
        "inchikey": "ADSGHWJRPOXXTD-NSCUHMNNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "trans-2-Chlorodienelactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.45",
        "pkb": "1:6:-7.33",
        "smiles": "O=C([O-])/C=C1\\C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide",
            "KEGG: C04731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO",
        "id": "cpd02881",
        "inchikey": "FZVSMNOAJGWONA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:2.77",
        "smiles": "C[N+]1([O-])CC=C(c2ccccc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4r5au",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine; 4--1-D-Ribitylamino-5-aminouracil; 5-Amino-6-(1-D-ribitylamino)uracil; 5-Amino-6-(D-ribitylamino)uracil; 5-amino-6-(1-D-ribitylamino)pyrimidine-2,4(1H,3H)-dione; 5-amino-6-(D-ribitylamino)uracil; 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione; 6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine; 6-(1-D-Ribitylamino)-5-aminouracil; 6-(1-D-ribitylamino)-5-amino-2,4-dihydroxypyrimidine; 6-(1-D-ribitylamino)-5-aminouracil; ARP",
            "AraCyc: AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE",
            "BiGG: 4r5au",
            "BrachyCyc: AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE",
            "KEGG: C04732",
            "MetaCyc: AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.25,
        "deltagerr": 1.54,
        "formula": "C9H16N4O6",
        "id": "cpd02882",
        "inchikey": "XKQZIXVJVUPORE-RPDRRWSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "4--1-D-Ribitylamino-5-aminouracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.48;1:3:12.63;1:16:15.85;1:17:14.99;1:18:14.05;1:19:13.22",
        "pkb": "1:9:-7.20;1:10:-2.74;1:16:-2.97;1:17:-3.35;1:18:-3.52;1:19:-3.62",
        "smiles": "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate; 4-(4-deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate; 4-(4-deoxy-beta-D-gluc-4-enuronosyl)-galacturonate",
            "AlgaGEM: S_4_45__40_4_45_Deoxy_45_beta_45_D_45_gluc_45_4_45_enuronosyl_41__45_D_45_galacturonate_c",
            "AraGEM: S_4_45__40_4_45_Deoxy_45_beta_45_D_45_gluc_45_4_45_enuronosyl_41__45_D_45_galacturonate_c",
            "KEGG: C04733",
            "Maize_C4GEM: S_4_45__40_4_45_Deoxy_45_beta_45_D_45_gluc_45_4_45_enuronosyl_41__45_D_45_galacturonate_c",
            "MetaCyc: CPD-11242"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -282.1,
        "deltagerr": 0.94,
        "formula": "C12H14O12",
        "id": "cpd02883",
        "inchikey": "LLVVMXFNKAHVEZ-HFKJOTJWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.00;1:11:3.39;1:15:14.08;1:16:11.28;1:19:12.28;1:22:14.67;1:23:2.68",
        "pkb": "1:9:-3.69;1:15:-3.95;1:16:-4.40;1:19:-3.95;1:22:-3.45",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](C(=O)[O-])OC(O)[C@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fprica",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide; 5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide; 5'-p-ribosyl-5-formamido-4-imidazole carboxamide; 5'-p-ribosyl-5-formamido-4-imidazolecarboxamide; 5'-phosphoribosyl-5-formamido-4-imidazole carboxamide; 5'-phosphoribosyl-formamido-carboxamide; 5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide; 5-Formamido-1--5-phospho-D-ribosylimidazole-4-carboxamide; 5-formamido-1-(5-phospho-D-ribosyl)-imidazole-4-carboxamide; 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide; 5-formamido-1-(5-phosphoribosyl)-imidazole-4-carboxamide; 5-formylamidoimidazole-4-carboxamide ribonucleotide; 5-phosphoribosyl-5-formamido-4-imid-carboxamide; FAICAR; phosphoribosyl-formamido-carboxamide",
            "AraCyc: PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE",
            "BiGG: fprica",
            "BrachyCyc: PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE",
            "KEGG: C04734",
            "MetaCyc: PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -228.34,
        "deltagerr": 1.18,
        "formula": "C10H13N4O9P",
        "id": "cpd02884",
        "inchikey": "ABCOOORLYAOBOZ-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "FAICAR",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.89;1:12:12.28;1:16:14.21;1:17:13.63;1:22:1.21;1:23:6.25",
        "pkb": "1:9:2.68;1:12:-3.85;1:16:-3.67;1:18:-3.99",
        "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trihexosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-GALACTOSYL-14-D-GALACTOSYL-14-D-; D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; D-galactosyl-(1,4)-D-galactosyl-(1,4)-D-glucosylceramide; D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer; Gal-alpha1->4LacCer; Globotriosylceramide; Trihexosylceramide; alpha-D-Galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide; alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucosylceramide; gal-alpha1->4gal-beta1->4glc-beta1->1'cer; gal-alpha1->4laccer; globotriosylceramide; trihexosylceramide",
            "AraCyc: D-GALACTOSYL-14-D-GALACTOSYL-14-D-",
            "ChlamyCyc: D-GALACTOSYL-14-D-GALACTOSYL-14-D-",
            "CornCyc: D-GALACTOSYL-14-D-GALACTOSYL-14-D-",
            "KEGG: C04737",
            "MetaCyc: D-GALACTOSYL-14-D-GALACTOSYL-14-D-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H66NO18R",
        "id": "cpd02885",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 829.0,
        "name": "Trihexosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:33:13.17;1:38:11.78;1:42:12.23;1:46:14.16;1:49:14.85;1:54:13.69;1:57:12.64",
        "pkb": "1:10:1.85;1:33:-3.69;1:38:-3.95;1:42:-3.95;1:46:-3.68;1:49:-3.65;1:54:-3.69;1:57:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "u3aga",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine; UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine; UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine; UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetyl-alpha-D-glucosamine; UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetylglucosamine; UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-alpha-acetylglucosamine",
            "AraCyc: UDP-OHMYR-ACETYLGLUCOSAMINE",
            "BiGG: u3aga",
            "BrachyCyc: UDP-OHMYR-ACETYLGLUCOSAMINE",
            "KEGG: C04738",
            "MetaCyc: UDP-OHMYR-ACETYLGLUCOSAMINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -300.1,
        "deltagerr": 1.98,
        "formula": "C31H51N3O19P2",
        "id": "cpd02886",
        "inchikey": "TZSJGZGYQDNRRX-MPLCHSTDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 831.0,
        "name": "UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.06;1:14:1.74;1:16:14.03;1:24:3.18;1:37:13.20;1:40:12.64;1:45:9.70;1:55:14.79",
        "pkb": "1:16:-3.65;1:37:-3.66;1:40:-3.79;1:55:-2.98",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine; UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine",
            "KEGG: C04739",
            "MetaCyc: CPD-483"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -1126.18,
        "deltagerr": 4.6,
        "formula": "C23H35N3O25P3",
        "id": "cpd02887",
        "inchikey": "PQKQKKAIMXCPIL-ABYJQTRASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.97;1:10:9.70;1:20:3.19;1:24:1.96;1:30:11.87;1:42:1.36;1:49:12.40;1:52:13.95",
        "pkb": "1:9:-3.79;1:49:-3.96;1:52:-3.68",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](COP(=O)([O-])O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-442; Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer; alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D- glucosylceramide; alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D-glucosylceramide",
            "KEGG: C04740",
            "MetaCyc: CPD-442"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H72N2O21R",
        "id": "cpd02888",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 795.0,
        "name": "Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:32:13.30;1:33:12.37;1:41:14.80;1:43:13.94;1:44:11.88;1:60:12.81;1:66:2.93",
        "pkb": "1:10:1.81;1:32:-3.69;1:33:-3.95;1:41:-3.65;1:43:-3.68;1:44:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alprostadil",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprost-13-enoate; (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate; Alprostadil; PGE1; Prostaglandin E1; alprostadil; prostglandin E1",
            "BiGG: prostge1",
            "KEGG: C04741",
            "MetaCyc: ALPROSTADIL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 172.97,
        "deltagerr": 2.08,
        "formula": "C20H33O5",
        "id": "cpd02889",
        "inchikey": "GMVPRGQOIOIIMI-DWKJAMRDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Alprostadil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.69;1:16:17.68;1:23:4.35",
        "pkb": "1:8:-7.47;1:10:-2.93;1:16:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15(S)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate; (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate; (15S)-15-hydroxy-5,8,11-cis-13-trans-eicosatetraenoate; (15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate; (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid; (5Z,8Z,11Z,13E,15S)-15-hydroxy-eicosa-5,8,11,13-tetraenoate; (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate; 15(S)-HETE; 15-hydroxy-eicosa-5,8,11,13-tetraenoate; 15S-hydroxypentaenoate",
            "AlgaGEM: S__40_15S_41__45_15_45_Hydroxy_45_5_44_8_44_11_45_cis_45_13_45_trans_45_eicosatetraenoate_c",
            "AraGEM: S__40_15S_41__45_15_45_Hydroxy_45_5_44_8_44_11_45_cis_45_13_45_trans_45_eicosatetraenoate_c",
            "KEGG: C04742",
            "Maize_C4GEM: S__40_15S_41__45_15_45_Hydroxy_45_5_44_8_44_11_45_cis_45_13_45_trans_45_eicosatetraenoate_c",
            "MetaCyc: CPD-1913; CPD66-55"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd02890",
        "inchikey": "JSFATNQSLKRBCI-VAEKSGALSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "15(S)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.82;1:23:17.80",
        "pkb": "1:23:-1.58",
        "smiles": "CCCCC[C@H](O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine; 2,6-diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine; N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide",
            "KEGG: C04744",
            "MetaCyc: CPD-16491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.18,
        "deltagerr": 2.33,
        "formula": "C6H9N5O2",
        "id": "cpd02891",
        "inchikey": "CGWDNAFNQOBSCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:11.96;1:13:17.73",
        "pkb": "1:5:3.02;1:6:-5.74;1:7:-2.61;1:8:-6.00;1:12:-6.28;1:13:-7.11",
        "smiles": "CN(C=O)c1c(N)nc(N)nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate",
            "KEGG: C04746"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.87,
        "deltagerr": 6.85,
        "formula": "C28H45O3",
        "id": "cpd02892",
        "inchikey": "FXBZYWGMTFSORP-QPCSTCLVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.96;1:23:4.60",
        "pkb": "1:22:-2.94",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5aizc",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole; 1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole; 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate; 1-(5'-phosphoribosyl)-4-carboxy-5-aminoimidazole; 1-(5'-phosphoribosyl)-5-amino-4-imidazole carboxylate; 1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate; 1-(5-phosphoribosyl)-4-carboxy-5-aminoimidazole; 1-(5-phosphoribosyl)-5-amino-4-imidazolecarboxylate; 4-carboxyaminoimidazole ribonucleotide; 5'-P-ribosyl-4-carboxy-5-aminoimidazole; 5'-Phosphoribosyl-4-carboxy-5-aminoimidazole; 5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate; 5'-phosphoribosyl-4-carboxy-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate; 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate; 5-amino-1--5-phospho-D-ribosylimidazole-4-carboxylate; 5-phosphoribosyl-4-carboxy-5-aminoimidazole; CAIR; phosphoribosyl-carboxy-aminoimidazole",
            "AraCyc: PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE",
            "BiGG: 5aizc",
            "BrachyCyc: PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE",
            "KEGG: C04751",
            "MetaCyc: PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -246.87,
        "deltagerr": 1.32,
        "formula": "C9H12N3O9P",
        "id": "cpd02893",
        "inchikey": "XFVULMDJZXYMSG-ZIYNGMLESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "5'-Phosphoribosyl-4-carboxy-5-aminoimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.46;1:15:13.98;1:16:2.14;1:20:1.17;1:21:6.19",
        "pkb": "1:5:-4.70;1:8:-7.80;1:9:7.11;1:12:-3.85;1:15:-3.67",
        "smiles": "Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mahmp",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-amino-2-methylpyrimidin-5-yl)methyl diphosphate; 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate; 2-Methyl-4-amino-5-hydroxymethylpyrimidinediphosphate; 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate; 4-Amino-2-methyl-5-diphosphomethylpyrimidine; 4-amino-2-methyl-5-(diphosphooxymethyl)pyrimidine; 4-amino-2-methyl-5-diphosphomethylpyrimidine; 4-amino-5-hydroxymethyl-2-methylpyrimidine-PP; HMP-PP",
            "AraCyc: AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP",
            "BiGG: 2mahmp",
            "BrachyCyc: AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP",
            "KEGG: C04752",
            "MetaCyc: AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -309.75,
        "deltagerr": 1.65,
        "formula": "C6H9N3O7P2",
        "id": "cpd02894",
        "inchikey": "AGQJQCFEPUVXNK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "4-Amino-2-methyl-5-diphosphomethylpyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.20;1:16:0.78;1:17:7.62",
        "pkb": "1:6:-0.63;1:8:6.98",
        "smiles": "Cc1nc(N)c(COP(=O)([O-])OP(=O)([O-])[O-])c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H66NO18R",
        "id": "cpd02895",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 813.0,
        "name": "D-Galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose; glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose",
            "KEGG: C04755",
            "MetaCyc: GLYCOPROTEIN-ETCETERA-GLUCOSAMINYL-PHOSP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -1106.56,
        "deltagerr": 8.16,
        "formula": "C42H70N6O31P",
        "id": "cpd02896",
        "inchikey": "POASWCXPGBFHES-WIOCAIACSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1185.0,
        "name": "Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:11.84;1:10:14.13;1:14:1.60;1:16:12.87;1:19:14.62;1:25:13.37;1:28:15.11;1:30:12.36",
        "pkb": "1:10:-3.52;1:16:-3.63;1:19:-2.98;1:25:-3.65;1:28:-3.68;1:30:-3.92",
        "smiles": "*O[C@H]1O[C@H](COP(=O)([O-])O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E)-9-alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate; (5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate; 15-Dehydro-prostaglandin D2",
            "KEGG: C04758",
            "MetaCyc: 5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 148.81,
        "deltagerr": 1.84,
        "formula": "C20H29O5",
        "id": "cpd02897",
        "inchikey": "XEQAHADLFLAPQL-RBIQQSKKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.48;1:8:14.48;1:23:4.40",
        "pkb": "1:8:-2.92;1:10:-7.65;1:16:-5.28",
        "smiles": "CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_44_12alpha_45_Trihydroxy_45_5beta_45_cholestanoyl_45_CoA_c",
            "AraGEM: S_3alpha_44_7alpha_44_12alpha_45_Trihydroxy_45_5beta_45_cholestanoyl_45_CoA_c",
            "BiGG: cholcoar",
            "KEGG: C04760",
            "Maize_C4GEM: S_3alpha_44_7alpha_44_12alpha_45_Trihydroxy_45_5beta_45_cholestanoyl_45_CoA_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -862.02,
        "deltagerr": 8.08,
        "formula": "C48H76N7O20P3S",
        "id": "cpd02898",
        "inchikey": "MNYDLIUNNOCPHG-CXXAUTMISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1196.0,
        "name": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:52:3.27;1:56:0.83;1:65:12.61;1:68:0.92;1:69:5.94",
        "pkb": "1:65:-3.87;1:74:-7.46;1:75:-1.06;1:78:4.89",
        "smiles": "CC(CCC[C@@H](C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate; O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate; O-1,4-alpha-L-dihydrostreptosyl-streptidine 6-phosphate; [amino-[5-(amino-ammoniumylidene-methyl)amino-2-[3,4-dihydroxy- 3-(hydroxymethyl)-2-methyl-tetrahydrofuran-5-yl]oxy-3,6- dihydroxy-4-phosphonooxy-cyclohexyl]amino-methylene]ammonium; [amino-[5-(amino-ammoniumylidene-methyl)amino-2-[3,4-dihydroxy- 3-(hydroxymethyl)-2-methyl-tetrahydrofuran-5-yl]oxy-3,6- dihydroxy-4-phosphooxy-cyclohexyl]amino-methylene]ammonium; alpha-L-Dihydrostreptosyl-(1->4)-streptidine 6-phosphate",
            "KEGG: C04767",
            "MetaCyc: O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.71,
        "deltagerr": 3.39,
        "formula": "C14H29N6O11P",
        "id": "cpd02899",
        "inchikey": "RUBKAAVMXLSLAZ-UVTYLADFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.18;1:24:1.15;1:25:6.18;1:28:12.00",
        "pkb": "1:6:-4.68;1:16:-2.46;1:18:10.95;1:21:-4.04;1:28:-4.10;1:31:11.46",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Mimosine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-azaniumyl-3-(3-oxido-4-oxo-1,4-dihydropyridin-1-yl)propanoate; (S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate; (S)-2-amino-3-(3-hydroxy-4-oxo-4h-pyridin-1-yl)propanoate; 3-(3,4-dihydroxypyridin-1-yl)-L-alanine; L-Mimosine; L-mimosine; Leucenol",
            "AraCyc: AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE",
            "CornCyc: AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE",
            "KEGG: C04771",
            "MetaCyc: AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE",
            "PlantCyc: AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.77,
        "deltagerr": 0.96,
        "formula": "C8H10N2O4",
        "id": "cpd02900",
        "inchikey": "WZNJWVWKTVETCG-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "L-Mimosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.66;1:13:1.94",
        "pkb": "1:4:-2.67;1:6:-8.03;1:12:9.05",
        "smiles": "[NH3+][C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Pyridoxate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate; 3-hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate; 5-Pyridoxate; 5-Pyridoxic acid; 5-pyridoxate",
            "KEGG: C04773",
            "MetaCyc: 3-HYDROXY-ETCETERA-CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.89,
        "deltagerr": 0.85,
        "formula": "C8H8NO4",
        "id": "cpd02901",
        "inchikey": "VJZTVPVXKYQRJZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "5-Pyridoxate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.60;1:9:14.88;1:11:1.84",
        "pkb": "1:8:-5.15;1:9:-3.16;1:10:6.01",
        "smiles": "Cc1ncc(C(=O)[O-])c(CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-R; D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R; D-galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R; beta-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-R; beta-D-galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R",
            "KEGG: C04775",
            "MetaCyc: D-GALACTOSYL-13-BETA-D-GALACTOSYL-14-B"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31O16R",
        "id": "cpd02902",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.79;1:17:13.93;1:19:13.01;1:22:15.01;1:23:12.60;1:29:12.23;1:33:14.48;1:34:13.42",
        "pkb": "1:7:-3.95;1:17:-3.68;1:19:-3.66;1:22:-2.98;1:23:-3.92;1:29:-3.95;1:33:-3.68;1:34:-3.65",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine; Peptide beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-L-serine; T antigen",
            "KEGG: C04776; G00024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29N3O13R2",
        "id": "cpd02903",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.20;1:9:13.11;1:21:12.71;1:26:14.75;1:29:13.56;1:31:11.57",
        "pkb": "1:9:-3.64;1:21:-3.95;1:26:-3.68;1:29:-3.65;1:36:1.88",
        "smiles": "*NC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5prdmbz",
        "abstract_compound": null,
        "aliases": [
            "Name: DMB-ribose-5'-P; N1-(5'-phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole; N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole; alpha-Ribazole 5'-phosphate; alpha-ribazole 5'-phosphate; alpha-ribazole-5'-P; alpha-ribazole-5'-phosphate",
            "BiGG: 5prdmbz",
            "ChlamyCyc: ALPHA-RIBAZOLE-5-P",
            "EcoCyc: ALPHA-RIBAZOLE-5-P",
            "KEGG: C04778",
            "MetaCyc: ALPHA-RIBAZOLE-5-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -100.52,
        "deltagerr": 1.08,
        "formula": "C14H17N2O7P",
        "id": "cpd02904",
        "inchikey": "ZMRGXEJKZPRBPJ-SYQHCUMBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "alpha-Ribazole 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.46;1:19:13.98;1:22:1.22;1:24:6.44",
        "pkb": "1:1:-4.68;1:14:5.81;1:18:-3.85;1:19:-3.67",
        "smiles": "Cc1cc2ncn([C@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC-8:0",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoate; 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoic acid; 8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate; 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate; OPC-8:0; OPC8; oxopentenyl-cyclopentane-octanoic acid",
            "AraCyc: CPD-730",
            "BrachyCyc: CPD-730",
            "ChlamyCyc: CPD-730",
            "KEGG: C04780",
            "MetaCyc: CPD-730"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.63,
        "deltagerr": 1.18,
        "formula": "C18H29O3",
        "id": "cpd02905",
        "inchikey": "BZXZFDKIRZBJEP-JMTMCXQRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "OPC-8:0",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.72",
        "pkb": "1:9:-7.42",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phthalate-4,5-cis-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Phthalate-4,5-cis-dihydrodiol; cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate; cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate; phthalate 4,5-cis-dihydrodiol; phthalate-4,5-cis-dihydrodiol",
            "KEGG: C04783",
            "MetaCyc: CPD-12651"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -166.84,
        "deltagerr": 1.44,
        "formula": "C8H6O6",
        "id": "cpd02906",
        "inchikey": "MFSRJRFDIILHFC-OLQVQODUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Phthalate-4,5-cis-dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.16;1:12:3.93;1:13:13.45;1:14:14.89",
        "pkb": "1:13:-3.38;1:14:-3.38",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@H](O)C=C1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13(S)-HPOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid; (9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate; (9Z,11E,15Z)-(13S)-13-Hydroperoxyoctadeca-9,11,15-trienoic acid; (9Z,11E,15Z)-(13S)-Hydroperoxyoctadeca-9,11,15-trienoate; (9Z,11E,15Z)-(13S)-hydroperoxyoctadeca-9,11,15-trienoate; 13(S)-HPOT; 13(S)-HPOTE; 13(S)-HpOTrE; 13(S)-hydroperoxy-(9Z,11E,15Z)-octadecatrienoate; 13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoate; 13(S)-hydroperoxylinolenate; 13(S)-hydroperoxylinolenic acid; 13-HPOT; 13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid; hydroperoxylinolenic acid",
            "AraCyc: CPD-725",
            "BrachyCyc: CPD-725",
            "ChlamyCyc: CPD-725",
            "KEGG: C04785",
            "MetaCyc: CPD-725"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.81,
        "deltagerr": 1.77,
        "formula": "C18H29O4",
        "id": "cpd02907",
        "inchikey": "UYQGVDXDXBAABN-FQSPHKRJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "13(S)-HPOT",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.99;1:22:11.71",
        "pkb": "1:4:-5.10;1:22:-4.24",
        "smiles": "CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-rutinoside-5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-rutinoside 5-glucoside chloride; Cyanidin 3-rutinoside-5-glucoside",
            "KEGG: C04787"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H40ClO20",
        "id": "cpd02908",
        "inchikey": "YBNGEAZRGBGUSJ-MWHWZGIKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Cyanidin 3-rutinoside-5-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00;2:24:12.35;2:25:7.99;2:26:6.65;2:29:14.21;2:36:11.95;2:48:12.77;2:49:13.64;2:53:11.41",
        "pkb": "2:24:-3.95;2:25:-6.39;2:26:-5.92;2:29:-3.68;2:36:-3.95;2:48:-3.95;2:49:-3.68;2:53:-6.34",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose",
            "KEGG: C04789"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO14PR",
        "id": "cpd02909",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.84;1:10:14.13;1:14:1.60;1:16:12.87;1:19:14.62;1:25:13.37;1:28:15.11;1:30:12.36",
        "pkb": "1:10:-3.52;1:16:-3.63;1:19:-2.98;1:25:-3.65;1:28:-3.68;1:30:-3.92",
        "smiles": "*O[C@H]1O[C@H](COP(=O)([O-])O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: B-Gal-14-NacGlc-R; beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein",
            "KEGG: C04791",
            "MetaCyc: B-Gal-14-NacGlc-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd02910",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.66;1:10:13.00;1:12:14.69;1:21:13.52;1:22:14.25;1:23:15.17;1:24:12.30",
        "pkb": "1:10:-3.52;1:12:-2.98;1:21:-3.65;1:22:-3.68;1:23:-2.98;1:24:-3.95;1:27:-1.57",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine",
            "KEGG: C04792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H51NO9PR",
        "id": "cpd02911",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86;1:34:18.40",
        "pkb": "1:10:-7.06;1:16:-5.25;1:34:-1.31",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C[C@@H](O)CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-DHSA; 3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione; 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione",
            "KEGG: C04793",
            "MetaCyc: CPD-13709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.33,
        "deltagerr": 3.6,
        "formula": "C19H24O4",
        "id": "cpd02912",
        "inchikey": "YUHVBHDSVLKFNI-NJSLBKSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.44;1:22:12.93",
        "pkb": "1:11:-7.75;1:13:-7.14;1:19:-6.33;1:22:-6.25",
        "smiles": "Cc1ccc(O)c(O)c1CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose; 3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine; 3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose; 3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine; 4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-glucosamine; beta-D-4-deoxy-delta4-GlcAp-(1->3)-beta-D-GlcNAc",
            "BiGG: ha_pre1",
            "KEGG: C04794",
            "MetaCyc: CPD-13473"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.35,
        "deltagerr": 1.04,
        "formula": "C14H20NO11",
        "id": "cpd02913",
        "inchikey": "DLGJWSVWTWEWBJ-ZDLRKIOHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.92;1:9:13.44;1:11:11.51;1:20:12.30;1:21:14.90;1:24:14.30;1:25:2.98",
        "pkb": "1:9:-3.64;1:11:-4.23;1:17:-1.57;1:20:-3.95;1:21:-2.98;1:24:-3.45",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-seco-Dopa; 4,5-seco-dopa; 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde; 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde",
            "AraCyc: CPD-253",
            "CornCyc: CPD-253",
            "KEGG: C04796; C17758",
            "MaizeCyc: CPD-253",
            "MetaCyc: CPD-253"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.78,
        "deltagerr": 0.73,
        "formula": "C9H10NO6",
        "id": "cpd02914",
        "inchikey": "FNEGJFDTWWXQES-QTWONPPNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.57;1:12:3.37;1:14:1.74",
        "pkb": "1:9:9.42;1:11:-6.19;1:16:-5.33",
        "smiles": "[NH3+][C@@H](CC(=C/C=O)/C=C(/O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-seco-dopa; 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde; 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde; AHMS",
            "KEGG: C04797",
            "MetaCyc: CPD-252"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.79,
        "deltagerr": 0.73,
        "formula": "C9H10NO6",
        "id": "cpd02915",
        "inchikey": "OAPFPZKGGMKELA-HRRFYUOKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.74;1:11:11.65;1:13:3.37",
        "pkb": "1:8:-5.47;1:11:-6.15;1:15:9.06",
        "smiles": "[NH3+]C(C/C(C=O)=C/C=C(/O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-4-chloro-2-(2',3'-dihydroxyphenyl)-3(2H)-pyridazinone; 5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone; 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone; Chloridazon catechol",
            "KEGG: C04798",
            "MetaCyc: 5-AMINO-4-CHLORO-2-23-DIHYDROXYPHENYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.81,
        "deltagerr": 1.87,
        "formula": "C10H8ClN3O3",
        "id": "cpd02916",
        "inchikey": "NGWWIKMKDDRAOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.27;1:16:12.02",
        "pkb": "1:4:-6.98;1:11:-6.60;1:16:-6.34;1:17:-1.77",
        "smiles": "Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-MurNAc-tetrapeptide; UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-Glu-6-carboxy-L-lys-D-ala; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysl-D-alaniine; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D- alanine; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine; uridine 5'-pyrophosphoryl N-acetylmuramyl-tetrapeptide",
            "BrachyCyc: UDP-MURNAC-TETRAPEPTIDE",
            "EcoCyc: UDP-MURNAC-TETRAPEPTIDE",
            "KEGG: C04804",
            "MetaCyc: UDP-MURNAC-TETRAPEPTIDE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -542.92,
        "deltagerr": 2.84,
        "formula": "C38H56N8O27P2",
        "id": "cpd02917",
        "inchikey": "GTTWNLXGSDZECO-HOZNVNQUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1104.0,
        "name": "UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.11;1:19:3.00;1:31:9.92;1:47:13.18;1:54:3.54;1:72:1.52;1:75:4.08",
        "pkb": "1:74:9.30",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid; 5(S)-HETE; 5-HETE; 5-Hydroxyeicosatetraenoate",
            "AlgaGEM: S_5_40_S_41__45_HETE_c",
            "AraGEM: S_5_40_S_41__45_HETE_c",
            "KEGG: C04805",
            "Maize_C4GEM: S_5_40_S_41__45_HETE_c",
            "iRS1563: M_C04805_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.01,
        "deltagerr": 2.15,
        "formula": "C20H31O3",
        "id": "cpd02918",
        "inchikey": "KGIJOOYOSFUGPC-JGKLHWIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "5-HETE",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.87;1:12:4.58",
        "pkb": "1:4:-1.55",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-alpha-(N-acetyl-D-glucosaminyl)estradiol 3-D-glucuronoside; 17-alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-D-glucuronoside; 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside",
            "KEGG: C04806",
            "MetaCyc: ALPHA-N-ACETYL-ETCETERA-ESTRADIOL-GLUCUR"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -378.07,
        "deltagerr": 5.41,
        "formula": "C32H44NO13",
        "id": "cpd02919",
        "inchikey": "BHYDXVJSMVVTCR-GKHSOPKPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.55;1:28:14.91;1:32:12.98;1:38:19.80;1:40:12.02;1:43:14.27;1:44:13.46;1:45:3.30",
        "pkb": "1:28:-3.52;1:32:-3.63;1:40:-3.95;1:43:-3.69;1:44:-3.73",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2CCC3C4CCc5cc(O[C@H]6OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)ccc5C4CCC32C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ahhmd",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate; (7,8-dihydropterin-6-yl)methyl diphosphate; 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate; 2-Amino-4-hydroxy-6-hydroxymethyl-7-8-dihydropteridinediphosphate; 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine; 2-amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)-pteridine; 6-hydroxymethyl-7,8-dihydropterin diphosphate; 6-hydroxymethyl-dihydropterin diphosphate; 6-hydroxymethyl-dihydropterin pyrophosphate; 7,8-Dihydropterin pyrophosphate; dihydropterin-CH2OH-diphosphate; dihydropterin-CH2OH-pp",
            "AraCyc: DIHYDROPTERIN-CH2OH-PP",
            "BiGG: 2ahhmd; 6hmhptpp",
            "BrachyCyc: DIHYDROPTERIN-CH2OH-PP",
            "KEGG: C04807",
            "MetaCyc: DIHYDROPTERIN-CH2OH-PP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -423.61,
        "deltagerr": 2.57,
        "formula": "C7H8N5O8P2",
        "id": "cpd02920",
        "inchikey": "FCQGJGLSOWZZON-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "2-Amino-4-hydroxy-6-hydroxymethyl-7-8-dihydropteridinediphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:10.51;1:9:12.22;1:17:2.99;1:20:7.42;1:21:1.76",
        "pkb": "1:3:-0.09;1:6:3.60;1:8:-5.40;1:9:-6.11",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)([O-])OP(=O)([O-])[O-])CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25aics",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4- carboxamido]succinate; (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; (S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole; 1-(5'-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole; 1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 1-(5-phosphoribosyl)-4-(N-succino-carboxamide)- 5-aminoimidazole; 1-(5-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole; 5'-P-ribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-p-Ribosyl-4-(N-succinocarboxamide)-5-amino imidazole; 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5-phosphoribosyl-4-(N-succino-carboxamide)- 5-aminoimidazole; S-2-5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido-succinate; SAICAR",
            "AraCyc: P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE",
            "BiGG: 25aics",
            "BrachyCyc: P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE",
            "KEGG: C04823",
            "MetaCyc: P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -487.65,
        "deltagerr": 1.94,
        "formula": "C13H15N4O12P",
        "id": "cpd02921",
        "inchikey": "NAQGHJTUZRHGAC-LBGUGVGYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd19032",
        "mass": 451.0,
        "name": "SAICAR",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.46;1:14:13.98;1:17:1.22;1:18:6.28;1:25:5.13;1:29:3.00",
        "pkb": "1:9:4.54;1:12:-3.85;1:14:-3.67",
        "smiles": "Nc1c(C(=O)NC(CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate",
            "KEGG: C04812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.91,
        "deltagerr": 2.43,
        "formula": "C7H17N4O7P",
        "id": "cpd02922",
        "inchikey": "RCHWKUFHKPKXKQ-UZAAGFTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.44;1:12:12.97;1:17:1.17;1:19:6.19",
        "pkb": "1:4:-3.30;1:8:-3.48;1:11:8.03;1:12:-3.64;1:14:11.09",
        "smiles": "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate; 1D-1-guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate; 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate; N1-Amidinostreptamine 6-phosphate; N1-amidinostreptamine 6-phosphate",
            "KEGG: C11351",
            "MetaCyc: CPD-12064",
            "iRS1597: C11351_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.94,
        "deltagerr": 2.43,
        "formula": "C7H17N4O7P",
        "id": "cpd02923",
        "inchikey": "YFFQDNQRUIYSNO-FUHDGFEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.99;1:12:14.45;1:15:1.15;1:16:6.17",
        "pkb": "1:7:-3.20;1:8:-3.64;1:9:7.86;1:12:-3.47;1:19:11.62",
        "smiles": "NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol; 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol; beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol",
            "AraCyc: CPD-5847",
            "BrachyCyc: CPD-5847",
            "ChlamyCyc: CPD-5847",
            "KEGG: C04814",
            "MetaCyc: CPD-5847"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.97,
        "deltagerr": 6.86,
        "formula": "C29H50O2",
        "id": "cpd02924",
        "inchikey": "DWEXIFLNCXYYAA-QQHSWTODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.49;1:20:15.27",
        "pkb": "1:19:-2.96;1:20:-2.79",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one; 5-D-(5/6)-5-C-(hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one; 5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one",
            "KEGG: C04815",
            "MetaCyc: HYDROXYMETHYL-ETCETERA-DIHYDROXYCYCLOHEX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.66,
        "deltagerr": 1.64,
        "formula": "C7H10O4",
        "id": "cpd02925",
        "inchikey": "JJEJEUFVVGEVHG-NJGYIYPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.30;1:8:15.49;1:11:8.84",
        "pkb": "1:6:-3.68;1:8:-2.64;1:10:-7.11;1:11:-3.86",
        "smiles": "O=C1C(O)=CC[C@@H](CO)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide",
            "KEGG: C04818"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd02926",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.66;1:10:13.00;1:12:14.69;1:23:12.30;1:24:13.52;1:25:14.25;1:27:15.17",
        "pkb": "1:10:-3.52;1:12:-2.98;1:15:-1.57;1:23:-3.95;1:24:-3.65;1:25:-3.68;1:27:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide",
            "KEGG: C04819"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.56,
        "deltagerr": 3.38,
        "formula": "C42H75N8O22",
        "id": "cpd02927",
        "inchikey": "UVSCRUWDVRYDQM-JZRPQBGFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1043.0,
        "name": "beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:11.87;1:21:12.66;1:24:11.40;1:38:12.25;1:62:13.55;1:70:3.51",
        "pkb": "1:11:8.18;1:16:-4.22;1:72:10.18",
        "smiles": "CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(R)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate; (5Z,9E,11Z,14Z)-(8R)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoate; (5Z,9E,11Z,14Z)-(8R)-8-Hydroperoxyicosa-5,9,11,14-tetraenoate; (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate; (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate; (8R)-HPETE; 8(R)-HPETE",
            "KEGG: C04822",
            "MetaCyc: CPD-15854"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd02928",
        "inchikey": "QQUFCXFFOZDXLA-GTYUHVKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "8(R)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:9:4.39;1:24:11.71",
        "pkb": "1:23:-5.10;1:24:-4.24",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipidX",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate; 2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate; 2,3-Bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosaminyl 1-phosphate; 2,3-Diacylglucosamine 1-phosphate; 2,3-bis(3-hydroxymyristoyl)-alpha-D-glucosaminyl 1-phosphate; 2,3-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate; 2,3-bis(beta-hydroxymyristoyl)-alpha-D-glucosaminyl 1-phosphate; 2,3-bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosaminyl 1-phosphate; Lipid X; lipid X",
            "AraCyc: BISOHMYR-GLUCOSAMINYL-1P",
            "BiGG: lipidX; lipidX_HP",
            "BrachyCyc: BISOHMYR-GLUCOSAMINYL-1P",
            "KEGG: C04824",
            "MetaCyc: BISOHMYR-GLUCOSAMINYL-1P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 142.65,
        "deltagerr": 2.19,
        "formula": "C34H64NO12P",
        "id": "cpd02930",
        "inchikey": "HEHQDWUWJVPREQ-XQJZMFRCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 710.0,
        "name": "Lipid X",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.36;1:11:13.15;1:19:1.17;1:20:6.24;1:25:15.51;1:27:14.98;1:48:14.45",
        "pkb": "1:11:-3.65;1:15:-1.58;1:25:-2.78;1:27:-2.80;1:48:-2.98",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate; 5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate; 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate",
            "AlgaGEM: S_5_45__40_3_39__45_Carboxy_45_3_39__45_oxopropenyl_41__45_4_44_6_45_dihydroxypicolinate_c",
            "AraGEM: S_5_45__40_3_39__45_Carboxy_45_3_39__45_oxopropenyl_41__45_4_44_6_45_dihydroxypicolinate_c",
            "KEGG: C05641",
            "Maize_C4GEM: S_5_45__40_3_39__45_Carboxy_45_3_39__45_oxopropenyl_41__45_4_44_6_45_dihydroxypicolinate_c",
            "MetaCyc: CPD-156"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -179.67,
        "deltagerr": 1.11,
        "formula": "C10H5NO7",
        "id": "cpd02931",
        "inchikey": "ATWKTZAAIUROID-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.07;1:10:3.40;1:11:10.11;1:18:2.44",
        "pkb": "1:7:-5.16;1:11:-4.52",
        "smiles": "O=C([O-])C(=O)/C=C/c1c(O)cc(C(=O)[O-])nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D- alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
            "AraCyc: C1",
            "BiGG: uggmda; ugmda",
            "BrachyCyc: C1",
            "KEGG: C04882",
            "MetaCyc: C1"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -525.24,
        "deltagerr": 3.22,
        "formula": "C41H61N9O28P2",
        "id": "cpd02932",
        "inchikey": "IMWOXEZVYQDRDF-MCZXNMLPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1175.0,
        "name": "UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.11;1:19:2.99;1:31:9.92;1:47:13.18;1:54:3.52;1:69:4.04;1:78:1.52",
        "pkb": "1:80:9.30",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol; beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; beta-D-glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
            "KEGG: C04830; G10501",
            "MetaCyc: BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 616.74,
        "deltagerr": 6.81,
        "formula": "C69H113NO17P2",
        "id": "cpd02933",
        "inchikey": "UUCCUHBMBRNBLG-RDRPKIEGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1289.0,
        "name": "beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:37:14.40;1:39:11.92;1:40:14.98;1:51:13.04;1:53:13.55;1:54:12.45",
        "pkb": "1:37:-3.53;1:40:-2.98;1:51:-3.68;1:53:-3.65;1:54:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIMBOA glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4- benzoxazin-3(4H)-one; 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside; 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside; DIMBOA-glucoside",
            "KEGG: C04831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -287.11,
        "deltagerr": 2.89,
        "formula": "C15H19NO10",
        "id": "cpd02934",
        "inchikey": "WTGXAWKVZMQEDA-XGHDNVSXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "DIMBOA glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:7.85;1:21:12.21;1:24:14.42;1:25:13.20;1:26:15.03",
        "pkb": "1:8:-5.93;1:13:-4.72;1:14:-5.27;1:17:-4.09;1:21:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "COc1ccc2c(c1)OC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CoM-S-S-CoB",
        "abstract_compound": null,
        "aliases": [
            "Name: CoB-CoM heterodisulfide; CoB-S-S-CoM; CoM-S-S-CoB; Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide; Coenzyme M-HTP heterodisulfide; N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine; N-{7-[(2-sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine",
            "BiGG: hsfd",
            "BrachyCyc: CPD-1282",
            "KEGG: C04832",
            "MetaCyc: CPD-1282"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -467.89,
        "deltagerr": 1.74,
        "formula": "C13H22NO10PS3",
        "id": "cpd02935",
        "inchikey": "OBGQLHXSMIBYLN-PWSUYJOCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "CoM-S-S-CoB",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-0.77;1:11:13.05;1:16:3.85;1:21:1.31;1:22:6.42",
        "pkb": "1:20:-1.50",
        "smiles": "C[C@@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCCCCCSSCCS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate; (2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid; (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate; (2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid; (2E,6E,10R)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate; Juvenile hormone II acid; juvenile hormone II acid; juvenile hormone II carboxylate",
            "KEGG: C04834",
            "MetaCyc: CPD-2021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.34,
        "deltagerr": 2.19,
        "formula": "C16H25O3",
        "id": "cpd02936",
        "inchikey": "CZRJNVJQSPMQTQ-UKGUQDEXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.86",
        "pkb": "1:3:-4.22",
        "smiles": "CC[C@]1(C)OC1CC/C(C)=C/CC/C(C)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E)-6,9-alpha-epoxy-11-alpha-hydroxy-15-oxoprosta-5,13-dienoate; (5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate; 15-dehydro-prostaglandin I2",
            "KEGG: C04835",
            "MetaCyc: 5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.72,
        "deltagerr": 3.05,
        "formula": "C20H29O5",
        "id": "cpd02937",
        "inchikey": "YCLHGWBUIYKBPM-ABXKVQRYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.80;1:23:4.43",
        "pkb": "1:5:-4.58;1:10:-2.89;1:16:-5.21",
        "smiles": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\\CCCC(=O)[O-])C[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate",
            "KEGG: C04839"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19O13S",
        "id": "cpd02938",
        "inchikey": "OGFGYTRGDDWUKC-VFAVGCSDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.52;1:15:11.27;1:16:14.63;1:17:-1.91;1:21:12.28;1:26:12.98",
        "pkb": "1:9:-3.95;1:10:-4.61;1:15:-4.39;1:16:-2.98;1:21:-3.95;1:24:-3.99;1:26:-3.65",
        "smiles": "O=S(=O)([O-])O[C@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-(1,5-dimethylhexyl)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,9, 10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthrene-4-carboxylic acid; 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate; 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate",
            "AraCyc: CPD-5846",
            "BrachyCyc: CPD-5846",
            "ChlamyCyc: CPD-5846",
            "KEGG: C04840",
            "MetaCyc: CPD-5846"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -67.19,
        "deltagerr": 6.86,
        "formula": "C29H47O3",
        "id": "cpd02939",
        "inchikey": "UQFZKTIHSICSPG-DSHYQQBWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.72;1:20:4.59",
        "pkb": "1:19:-3.04",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trioxilin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate; (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoate; Trioxilin A3; trioxilin A3",
            "KEGG: C04843",
            "MetaCyc: CPD-2046"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.63,
        "deltagerr": 1.76,
        "formula": "C20H33O5",
        "id": "cpd02940",
        "inchikey": "WPLPEZUSILBTGP-ADMPAMIKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Trioxilin A3",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.61;1:8:14.68;1:10:15.31;1:24:4.68",
        "pkb": "1:5:-3.31;1:8:-3.20;1:10:-2.87",
        "smiles": "CCCCC/C=C\\CC(O)C(O)/C=C/C(O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E,2Z)-3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate; (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1 (10),2-dien-4-oate; 3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate; 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate; 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oic acid; 4,9-DSHA; 8-[(3a-methyl-3,6-dioxo-2,3a,4,5,7,7a-hexahydro-1H-inden-7-yl)]- 2-hydroxy-5-methyl-6-oxo-octa-2,4-dienoic acid; DSHA",
            "KEGG: C04844",
            "MetaCyc: 3-HYDROXY-5917-TRIOXO-45910-DISECOA"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -151.91,
        "deltagerr": 3.54,
        "formula": "C19H23O6",
        "id": "cpd02941",
        "inchikey": "HRJXKKSJPNWKCP-VHYMCRENSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:11.56;1:24:3.50",
        "pkb": "1:11:-7.75;1:13:-7.15;1:18:-5.33;1:22:-6.14",
        "smiles": "C/C(=C\\C=C(/O)C(=O)[O-])C(=O)CCC1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceramidetrihexoside",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1101; Ceramidetrihexoside; Ceramidetrisaccharide; GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer; GlcNAc-beta1->3LacCer; Lactotriaosylceramide; Lactotriosylceramide; N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl- 1,1'-beta-ceramide; N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl-1,1'-beta-ceramide; N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D- glucosylceramide; N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide; N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D- glucosylceramide; N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide; N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-(1&harr,1)-ceramide; N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; lactotriosylceramide",
            "KEGG: C04845",
            "MetaCyc: CPD-1101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H69N2O18R",
        "id": "cpd02942",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 870.0,
        "name": "Ceramidetrihexoside",
        "notes": [
            "GC"
        ],
        "pka": "1:30:11.69;1:34:14.52;1:39:13.90;1:43:12.14;1:45:13.34;1:55:12.91;1:58:12.51",
        "pkb": "1:10:1.85;1:34:-3.52;1:39:-3.63;1:43:-3.95;1:45:-3.66;1:55:-3.69;1:58:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uAgla",
        "abstract_compound": null,
        "aliases": [
            "BiGG: uAgla; uGgla"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H62N9O26P2",
        "id": "cpd02943",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1146.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine; alpha-D-galactosyl-(1,3)-beta-D-galactosyl-(1,4)-N-acetyl-D-glucosamine",
            "KEGG: C04847",
            "MaizeCyc: ALPHA-D-GALACTOSYL-13-BETA-D-GALACTOS",
            "MetaCyc: ALPHA-D-GALACTOSYL-13-BETA-D-GALACTOS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -529.59,
        "deltagerr": 4.54,
        "formula": "C20H35NO16",
        "id": "cpd02944",
        "inchikey": "NNISLDGFPWIBDF-LKTSHGCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.78;1:14:12.01;1:15:11.41;1:17:12.42;1:26:13.44;1:32:12.80;1:35:13.12;1:36:13.84",
        "pkb": "1:9:-3.52;1:15:-4.23;1:17:-3.95;1:26:-3.66;1:32:-3.95;1:35:-3.68;1:36:-3.65",
        "smiles": "CC(=O)NC1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Didecanoyl-sn-phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Didecanoyl-sn-glycero-3-phosphoinositol; 1,2-Didecanoyl-sn-phosphatidylinositol; Variant-surface-glycoprotein 1,2-didecanoyl-sn-phosphatidylinositol"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H54O13P",
        "id": "cpd02945",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 641.0,
        "name": "1,2-Didecanoyl-sn-phosphatidylinositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Hepoxilin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14- trienoate; (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoate; (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate; Hepoxilin A3; hepoxilin A3",
            "KEGG: C04849",
            "MetaCyc: CPD-2044"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.31,
        "deltagerr": 2.5,
        "formula": "C20H31O4",
        "id": "cpd02946",
        "inchikey": "SGTUOBURCVMACZ-CIQDQOFUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Hepoxilin A3",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.83;1:23:4.68",
        "pkb": "1:3:-4.23;1:11:-2.87",
        "smiles": "CCCCC/C=C\\C[C@@H]1O[C@@H]1/C=C/C(O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R; 1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl-R; 1,3-beta-D-galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R; Lewis-a-epitope",
            "KEGG: C04850",
            "MetaCyc: 13-BETA-D-GALACTOSYL-14-ALPHA-L-FU; Lewis-a-epitope"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34NO15R",
        "id": "cpd02947",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.70;1:11:11.59;1:23:12.09;1:24:14.26;1:25:13.50;1:33:12.51;1:34:15.18;1:35:13.03",
        "pkb": "1:10:-2.98;1:23:-3.95;1:24:-3.68;1:25:-3.61;1:33:-3.95;1:34:-3.68;1:35:-3.65",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uaGgla",
        "abstract_compound": null,
        "aliases": [
            "Name: MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol; MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho-undecaprenol; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L- lysyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine",
            "AlgaGEM: S_MurAc_40_oyl_45_L_45_Ala_45_D_45_gamma_45_Glu_45_L_45_Lys_45_D_45_Ala_45_D_45_Ala_41__45_diphospho_45_undecaprenol_c",
            "AraGEM: S_MurAc_40_oyl_45_L_45_Ala_45_D_45_gamma_45_Glu_45_L_45_Lys_45_D_45_Ala_45_D_45_Ala_41__45_diphospho_45_undecaprenol_c",
            "BiGG: uaGgla",
            "KEGG: C04851",
            "Maize_C4GEM: S_MurAc_40_oyl_45_L_45_Ala_45_D_45_gamma_45_Glu_45_L_45_Lys_45_D_45_Ala_45_D_45_Ala_41__45_diphospho_45_undecaprenol_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 744.0,
        "deltagerr": 7.95,
        "formula": "C86H140N7O21P2",
        "id": "cpd02948",
        "inchikey": "SULOOAFLXMQJSF-OGDYFQGPSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1668.0,
        "name": "MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:2.82;1:42:1.71;1:46:12.04;1:51:13.34;1:58:3.30;1:75:13.93;1:78:3.79",
        "pkb": "1:69:10.20",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-OH-LTB4",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14- tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14- tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate; 20-Hydroxy-leukotriene B4; 20-OH-LTB4; 20-OH-Leukotriene B4; 20-OH-leukotriene B4; 20-hydroxy-leukotriene B4",
            "ChlamyCyc: 20-OH-LTB4",
            "KEGG: C04853",
            "MetaCyc: 20-OH-LTB4",
            "PoplarCyc: 20-OH-LTB4",
            "SoyCyc: 20-OH-LTB4"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 206.73,
        "deltagerr": 1.63,
        "formula": "C20H31O5",
        "id": "cpd02949",
        "inchikey": "PTJFJXLGRSTECQ-PSPARDEHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "20-OH-LTB4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.87;1:14:4.65;1:17:17.72;1:25:16.84",
        "pkb": "1:6:-1.20;1:17:-1.71;1:25:-2.24",
        "smiles": "O=C([O-])CCC[C@H](O)/C=C\\C=C\\C=C\\[C@H](O)C/C=C\\CCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N- acetylglucosaminyl-R; alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl-R; alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R; alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R",
            "KEGG: C04855"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34NO16R",
        "id": "cpd02950",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.68;1:11:14.99;1:14:11.52;1:17:12.06;1:23:12.90;1:29:12.48;1:32:14.42;1:33:13.27",
        "pkb": "1:9:-3.52;1:11:-2.98;1:17:-3.95;1:23:-3.66;1:29:-3.95;1:32:-3.68;1:33:-3.65",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide; (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide; (6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide; (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide; (S)-NADH-hydrate; (S)-NADHX; 6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide",
            "AraCyc: CPD-653",
            "CornCyc: CPD-653",
            "EcoCyc: CPD-653",
            "KEGG: C04856",
            "MetaCyc: CPD-653"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -303.16,
        "deltagerr": 1.59,
        "formula": "C21H29N7O15P2",
        "id": "cpd02951",
        "inchikey": "IDBZKGQRLBFUFQ-VPHRTNKSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 681.0,
        "name": "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.28;1:18:14.00;1:22:-7.46;1:26:-1.05;1:36:12.91",
        "pkb": "1:6:2.28;1:9:1.85;1:14:-3.85;1:15:4.93;1:18:-3.67;1:36:-3.78",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apiin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'- trihydroxyflavone; 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone; 7-O-(beta-D-apiofuranosyl-(1-2)-beta-D-glucosyl)-5,7,4'-trihydroxyflavone; 7-O-(beta-D-apiofuranosyl-(1-2)-beta-D-glucosyl)-apigenin; 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5- hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one; 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one; 7-[(2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one; Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]; Apiin; Apioside; apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]; apiin; apioside",
            "AraCyc: 7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU",
            "CornCyc: 7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU",
            "KEGG: C04858",
            "MetaCyc: 7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU",
            "PlantCyc: 7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -387.67,
        "deltagerr": 4.0,
        "formula": "C26H28O14",
        "id": "cpd02952",
        "inchikey": "NTDLXWMIWOECHG-LKXHPMIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "Apiin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:7.30;1:20:8.74;1:28:14.05;1:29:13.29;1:36:11.81;1:37:12.65;1:39:15.33;1:40:14.70",
        "pkb": "1:18:-6.43;1:20:-6.39;1:28:-3.65;1:29:-3.69;1:36:-4.04;1:37:-4.03;1:39:-3.14;1:40:-2.98",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3OC[C@](O)(CO)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside; (20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol 3-o-beta-D-glucoside",
            "KEGG: C04859",
            "MetaCyc: 20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -255.7,
        "deltagerr": 10.69,
        "formula": "C33H52O9",
        "id": "cpd02953",
        "inchikey": "QJEQHVALLZCTGC-HPNIRRCESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:13.17;1:11:14.12;1:12:15.11;1:16:14.61",
        "pkb": "1:1:-3.89;1:3:-5.04;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:16:-3.07;1:22:-4.44",
        "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose; 1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose; 1,3-alpha-D-mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose; alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man; alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose",
            "KEGG: C04861",
            "MetaCyc: MANNOSYL-ETCETERA-D-MANNOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -286.36,
        "deltagerr": 1.26,
        "formula": "C24H42O21",
        "id": "cpd02954",
        "inchikey": "NXPDEZAEUSDDQF-SHOVVSDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.05;1:20:13.88;1:22:12.35;1:29:14.39;1:32:13.41;1:43:12.71;1:44:11.23;1:45:11.94",
        "pkb": "1:7:-3.66;1:20:-3.68;1:22:-3.95;1:29:-3.65;1:32:-3.69;1:43:-3.69;1:44:-4.40;1:45:-3.95",
        "smiles": "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine; 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine",
            "KEGG: C04862"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -329.92,
        "deltagerr": 3.7,
        "formula": "C40H84NO7P2S",
        "id": "cpd02955",
        "inchikey": "QPCQVOLQSLKQHW-FAIXQHPJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.0,
        "name": "1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:1.01;1:12:1.92",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OP(=O)([O-])CCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate; 4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate; beta-D-4-deoxy-delta4-GlcAp-(1->3)-beta-D-GalNAc4S",
            "KEGG: C04864",
            "MetaCyc: CPD-12563"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -478.4,
        "deltagerr": 2.81,
        "formula": "C14H19NO14S",
        "id": "cpd02956",
        "inchikey": "BWBRFVRXCBBDEH-ZTVLJYEESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.05;1:13:11.43;1:17:14.83;1:18:-2.05;1:25:12.32;1:28:14.23;1:29:2.72",
        "pkb": "1:13:-4.23;1:17:-2.98;1:22:-1.40;1:25:-3.95;1:28:-3.45",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate; 4-deoxy-beta-D-delta4-GlcAp-(1->3)-D-GalNAc6S; 4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl--D-galactosamine 6-sulfate; 4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate; beta-D-4-deoxy-delta4-GlcAp-(1->3)-beta-D-GalNAc6S",
            "KEGG: C04865",
            "MetaCyc: 4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -478.4,
        "deltagerr": 2.81,
        "formula": "C14H19NO14S",
        "id": "cpd02957",
        "inchikey": "BUJZTFINDCQRGP-ZTVLJYEESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.84;1:9:13.37;1:11:12.26;1:20:11.43;1:24:14.47;1:26:2.98;1:28:-2.15",
        "pkb": "1:9:-3.64;1:11:-4.23;1:17:-1.44;1:20:-3.95;1:24:-3.45",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: JH II; Juvenile hormone II; Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate; juvenile hormone II; methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate; methyl (2E,6E)-10R,11S-(oxiranyl)-3,7,11-trimethyl-2,6-tridecadienoate",
            "KEGG: C04867",
            "MetaCyc: METHYL-EPOXYTRIDECADIENOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 228.83,
        "deltagerr": 1.77,
        "formula": "C17H28O3",
        "id": "cpd02958",
        "inchikey": "CPVQJXZBSGXTGJ-TZDLBHCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.22;1:18:-6.80",
        "smiles": "CC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid; (RS)-2-[4-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid; Haloxyfop",
            "KEGG: C04871"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10ClF3NO4",
        "id": "cpd02959",
        "inchikey": "GOCUAJYOYBLQRH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "(RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:2.78",
        "pkb": "1:4:0.20;1:12:-9.49;1:19:-4.90",
        "smiles": "CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine; 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine",
            "KEGG: C04873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -155.74,
        "deltagerr": 3.69,
        "formula": "C40H83N2O5PS",
        "id": "cpd02960",
        "inchikey": "WLWWVTPUDQTUJU-KDXMTYKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 734.0,
        "name": "1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:15.73;1:9:1.87",
        "pkb": "1:49:-1.21",
        "smiles": "CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhnpt",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8- dihydropteridine; 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; 2-amino-4-hydroxy-6-(D-erythro)-trihydroxypropyldihydropteridin; 2-amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; 2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine; 7,8-Dihydroneopterin; 7,8-dihydro-D-neopterin; 7,8-dihydroneopterin; DHN; Dihydroneopterin; dihydro-neo-pterin; dihydroneopterin",
            "AraCyc: DIHYDRO-NEO-PTERIN",
            "BiGG: dhnpt",
            "BrachyCyc: DIHYDRO-NEO-PTERIN",
            "KEGG: C04874",
            "MetaCyc: DIHYDRO-NEO-PTERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.95,
        "deltagerr": 2.61,
        "formula": "C9H13N5O4",
        "id": "cpd02961",
        "inchikey": "YQIFAMYNGGOTFB-XINAWCOVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Dihydroneopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.39;1:10:7.62;1:12:17.53;1:15:12.80;1:17:14.20;1:18:15.71",
        "pkb": "1:4:-4.91;1:5:0.30;1:12:-1.57;1:15:-3.70;1:17:-3.53;1:18:-2.98",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)CO)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-Dihydrobunolol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol; (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol; (+/-)-Dihydrobunolol",
            "KEGG: C04875"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 195.95,
        "deltagerr": 2.61,
        "formula": "C17H28NO3",
        "id": "cpd02962",
        "inchikey": "LGXDICLRWHYEIS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "(+/-)-Dihydrobunolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.60;1:16:13.93",
        "pkb": "1:8:-5.22;1:12:-3.05;1:16:-3.20;1:17:9.76",
        "smiles": "CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCCC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine; N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine; N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine",
            "KEGG: C04876",
            "MetaCyc: CPD-13360"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -149.02,
        "deltagerr": 2.58,
        "formula": "C34H54N6O20",
        "id": "cpd02963",
        "inchikey": "YYHVEOZOKOAOKS-PUVCUCPVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.0,
        "name": "N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.11;1:15:13.50;1:22:3.30;1:25:14.07;1:29:3.95;1:36:1.88;1:39:11.46",
        "pkb": "1:39:-4.25;1:59:9.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](NC(C)=O)[C@H]2OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ugmd",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-MurNAc-L-Ala-D-Glu-meso-A2pm; UDP-MurNAc-L-Ala-gamma-D-Glu-meso-A2pm; UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate; UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate; UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-diaminopimelate; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino- heptanedioate; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate; UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2-6-diaminopimelate; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelate; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-diaminopimelate",
            "BiGG: uggmd; ugmd",
            "BrachyCyc: UDP-AAGM-DIAMINOHEPTANEDIOATE",
            "EcoCyc: UDP-AAGM-DIAMINOHEPTANEDIOATE",
            "KEGG: C04877",
            "MetaCyc: UDP-AAGM-DIAMINOHEPTANEDIOATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -560.6,
        "deltagerr": 2.48,
        "formula": "C35H51N7O26P2",
        "id": "cpd02964",
        "inchikey": "QUHLBZKCGUXHGP-BHBBPGSKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1047.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2-6-diaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.08;1:19:2.96;1:31:9.92;1:46:13.19;1:53:3.47;1:65:1.50;1:69:4.02",
        "pkb": "1:67:9.30",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl- glycopeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl- glycopeptide"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H85N8O27",
        "id": "cpd02965",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1205.0,
        "name": "alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl- glycopeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R; 3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D- mannosyl-R2; N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2; N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2",
            "AraCyc: N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D",
            "BrachyCyc: N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D",
            "CornCyc: N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D",
            "KEGG: C04880",
            "MetaCyc: N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34NO16R",
        "id": "cpd02966",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.65;1:14:14.95;1:19:11.79;1:22:13.01;1:24:12.27;1:26:13.96;1:31:13.40;1:34:14.42",
        "pkb": "1:9:-3.69;1:14:-3.65;1:22:-3.66;1:24:-3.93;1:26:-3.52;1:31:-3.63;1:34:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: ManNAc-GlcNAc-PP-undecaprenol; N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol; N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol; N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol; prenyl-P-P-GlcNAc-ManNAc",
            "KEGG: C04881",
            "MetaCyc: ACETYL-ETCETERA-GLUCOSAMINYLDIPHOSPHOUND"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 652.27,
        "deltagerr": 6.99,
        "formula": "C71H116N2O17P2",
        "id": "cpd02967",
        "inchikey": "CALMUTCFVFZDOC-BHUBDZAQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1330.0,
        "name": "N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:37:13.45;1:39:12.39;1:50:14.22;1:51:11.90;1:52:12.91;1:57:14.81",
        "pkb": "1:37:-3.53;1:50:-3.52;1:52:-3.63;1:57:-2.98",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ugmda",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D- alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2-6-diaminopimeloyl-D-alanyl-D-alanine",
            "BiGG: uggmda; ugmda",
            "iMO1053-PAO1: ugmda"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H61N9O28P2",
        "id": "cpd02968",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1189.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+/-)-Bunolol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone; (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone; (+/-)-Bunolol",
            "KEGG: C04883"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 180.41,
        "deltagerr": 2.61,
        "formula": "C17H26NO3",
        "id": "cpd02969",
        "inchikey": "IXHBTMCLRNMKHZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "(+/-)-Bunolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.68;1:16:14.09",
        "pkb": "1:8:-5.23;1:12:-7.50;1:16:-3.20;1:17:9.75",
        "smiles": "CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D- galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl- D-galactosaminyl-R; N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D- galactosaminyl-R; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl-R",
            "KEGG: C04885"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40N2O19R",
        "id": "cpd02970",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D- galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.15;1:8:14.45;1:16:11.56;1:18:12.89;1:28:2.87;1:32:12.56;1:46:13.22;1:47:13.61",
        "pkb": "1:6:-3.96;1:8:-3.66;1:18:-3.64;1:46:-3.63;1:47:-3.52",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine; alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine; alpha-N-acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine; an N-acetyl-alpha-neuraminyl-2,6-beta-D-galactosyl-R",
            "KEGG: C04886",
            "MetaCyc: ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -236.4,
        "deltagerr": 1.47,
        "formula": "C25H41N2O19",
        "id": "cpd02971",
        "inchikey": "RPSBVJXBTXEJJG-LURNZOHQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.46;1:10:12.57;1:18:13.27;1:20:13.68;1:21:12.12;1:35:14.76;1:37:12.93;1:43:2.89",
        "pkb": "1:1:-4.23;1:18:-3.65;1:20:-3.68;1:21:-3.95;1:35:-3.63",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-R; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R; alpha-N-acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R; an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-R; an N-acetyl-alpha-neuraminyl-2,8-N-acetyl-alpha-neuraminyl-2,3-beta-D-galactosyl-R",
            "KEGG: C04887",
            "MetaCyc: ALPHA-N-ACETYLNEURAMINYL-28-ETCETERA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H43N2O22R",
        "id": "cpd02972",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.30;1:16:12.99;1:25:13.30;1:27:11.94;1:31:12.36;1:45:13.71;1:47:12.69;1:53:3.02",
        "pkb": "1:16:-3.66;1:25:-3.64;1:31:-3.93;1:45:-3.63",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[1,2a]pyrazin-3(7H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo-; [1,2a]pyrazin-3(7H)-one"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H22N4O3",
        "id": "cpd02973",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "[1,2a]pyrazin-3(7H)-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H37N2O16R",
        "id": "cpd02974",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N- acetyl-D-glucosaminyl-R; N-Acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R",
            "KEGG: C04890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H37N2O16R",
        "id": "cpd02975",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.97;1:10:13.60;1:14:13.19;1:16:12.39;1:18:12.81;1:30:14.82;1:32:14.25;1:33:11.47",
        "pkb": "1:10:-3.52;1:14:-3.63;1:16:-3.95;1:18:-3.66;1:30:-3.52;1:32:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N- acetyl-D-glucosaminyl-R; N-Acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R",
            "KEGG: C04891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H37N2O16R",
        "id": "cpd02976",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.90;1:12:11.49;1:19:12.39;1:25:14.29;1:27:13.19;1:32:11.98;1:35:13.61;1:38:12.81",
        "pkb": "1:8:-3.52;1:19:-3.95;1:25:-3.68;1:27:-3.65;1:35:-3.52;1:38:-3.63",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine; UDP-N-acetyl-alpha-D-muramoyl-hexapeptide (E. faecalis); UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-hexapeptide (E. faecalis)",
            "KEGG: C04894",
            "MetaCyc: UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -1077.22,
        "deltagerr": 5.97,
        "formula": "C43H67N10O27P2",
        "id": "cpd02977",
        "inchikey": "BJRIMGIVIIHCDH-LSTIIZKUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1217.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:1.72;1:25:2.83;1:27:12.05;1:36:13.63;1:49:3.30;1:51:9.72;1:74:3.79",
        "pkb": "1:82:8.37",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ahdt",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate; 2-Amino-4-hydroxy-6--erythro-1-2-3-trihydroxypropyldihydropteridinetriphosphate; 2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate; 6-(D-erythro-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate; 6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin; 6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin; 7,8-Dihydroneopterin 3'-triphosphate; 7,8-dihydroneopterin 3'-triphosphate; 7,8-dihydroneopterin triphosphate; H2NTP; dihydroneopterin triphosphate",
            "AraCyc: DIHYDRONEOPTERIN-P3",
            "BiGG: ahdt",
            "BrachyCyc: DIHYDRONEOPTERIN-P3",
            "KEGG: C04895",
            "MetaCyc: DIHYDRONEOPTERIN-P3"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -704.45,
        "deltagerr": 2.61,
        "formula": "C9H12N5O13P3",
        "id": "cpd02978",
        "inchikey": "DGGUVLXVLHAAGT-XINAWCOVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "7,8-Dihydroneopterin 3'-triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.84;1:15:12.80;1:17:14.31;1:21:3.30;1:25:0.98;1:28:2.53;1:29:7.21",
        "pkb": "1:5:0.15;1:15:-3.70;1:17:-3.55",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prfp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5-Phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide; 1-(5-Phosphoribosyl)-5-[(5- phosphoribosylamino)methylideneamino]imidazole-4-carboxamide; 1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide; 1-(5-phospho-beta-D-ribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide; 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide; 5-(5'-phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide; 5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)- imidazole-4-carboxamide; 5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide; 5-(5-phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole4-carboxamide; N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)- 4-imidazolecarboxamide; N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide; N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4- imidazolecarboxamide; N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide; N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide; N-5-phosphoribosyl-formimino-5-amino-imidazole-4-carboxamide ribonucleotide; Phosphoribosyl-formimino-AICAR-phosphate; phosphoribosyl-formimino-aicar-P; phosphoribosylformimino-AICAR-phosphate; phosphoribosylformiminoAICAR-P; phosphoribosylformiminoAICAR-phosphate; phosphoribosylformiminoaicar-phosphate",
            "AraCyc: PHOSPHORIBOSYL-FORMIMINO-AICAR-P",
            "BiGG: prfp",
            "BrachyCyc: PHOSPHORIBOSYL-FORMIMINO-AICAR-P",
            "KEGG: C04896",
            "MetaCyc: PHOSPHORIBOSYL-FORMIMINO-AICAR-P"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -651.87,
        "deltagerr": 4.32,
        "formula": "C15H21N5O15P2",
        "id": "cpd02979",
        "inchikey": "QOUSHGMTBIIAHR-KEOHHSTQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "phosphoribosylformiminoaicar-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:12.37;1:22:1.69;1:23:6.26;1:27:12.99;1:32:1.21;1:33:5.78",
        "pkb": "1:8:6.75;1:9:0.73;1:12:-3.85;1:27:-3.78",
        "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1/N=C/N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate; (6S)-6?-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate; (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate; (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate; (6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate; (S)-NADPH-hydrate; (S)-NADPHX",
            "EcoCyc: CPD0-2474",
            "KEGG: C04899",
            "MetaCyc: CPD0-2474"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -514.16,
        "deltagerr": 1.68,
        "formula": "C21H28N7O18P3",
        "id": "cpd02980",
        "inchikey": "SZKXTJUOKARGIY-VPHRTNKSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:0.66;1:21:3.26;1:31:12.75;1:42:0.90;1:43:5.78",
        "pkb": "1:8:-1.06;1:31:-3.78;1:45:4.87;1:47:-7.46",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide; Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide; luteolin 7-O-[beta-D-glucosyluronate-(1,2)-beta-D-glucosiduronate]-4'-O-beta-D-glucosiduronate; luteolin 7-O-[beta-D-glucosyluronate-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide; luteolin 7-O-[beta-D-glucuronosyl-(1,2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide; luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide; luteolin triglucuronide",
            "AraCyc: LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2",
            "CornCyc: LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2",
            "KEGG: C04900",
            "MetaCyc: LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2",
            "PlantCyc: LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -752.62,
        "deltagerr": 5.64,
        "formula": "C33H31O24",
        "id": "cpd02981",
        "inchikey": "AEYXZGCDWDUIKX-OFFAAIFBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 811.0,
        "name": "Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.31;1:19:19.17;1:42:3.42;1:44:2.45;1:45:9.40;1:48:19.65;1:53:2.94",
        "pkb": "1:12:-6.43;1:45:-5.15",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D- galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D- galactosaminyl-R; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R; alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R; an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-[glycoprotein]",
            "KEGG: C04901",
            "MetaCyc: ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H44N3O20R3",
        "id": "cpd02982",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D- galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.15;1:8:14.45;1:17:11.56;1:19:12.89;1:34:2.87;1:42:13.22;1:43:13.61;1:44:12.56",
        "pkb": "1:6:-3.96;1:8:-3.66;1:19:-3.64;1:42:-3.63;1:43:-3.52",
        "smiles": "*[NH2+][C@H](C(*)=O)C(*)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosaminyl-R; beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R; beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R",
            "KEGG: C04902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H37N2O16R",
        "id": "cpd02983",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D- galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.83;1:10:12.73;1:22:12.28;1:25:14.27;1:26:13.11;1:31:11.36;1:33:13.53;1:36:14.90",
        "pkb": "1:10:-3.64;1:22:-3.95;1:25:-3.68;1:26:-3.65;1:33:-3.63;1:36:-3.52",
        "smiles": "*O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine; N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine; N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine",
            "KEGG: C04904",
            "MetaCyc: CPD-13359"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -703.88,
        "deltagerr": 5.07,
        "formula": "C37H59N7O21",
        "id": "cpd02984",
        "inchikey": "BLHSZJFFDPSTHR-FZNRESIQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 937.0,
        "name": "N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.51;1:25:12.14;1:38:13.79;1:44:3.39;1:53:13.24;1:62:4.02;1:64:1.92",
        "pkb": "1:16:-4.23;1:61:9.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](NC(C)=O)[C@H]2OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide; 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide; 1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide; Pyrithiamine",
            "KEGG: C04905",
            "MetaCyc: AMINO-ETC-METHYLPYRIMIDINIUM"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 242.63,
        "deltagerr": 1.88,
        "formula": "C14H19BrN4O",
        "id": "cpd02985",
        "inchikey": "GUWSQVZFXHIGLN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:19.85;1:19:15.72;2:1:-8.00",
        "pkb": "1:14:-1.14;1:15:-5.99;1:16:5.54;1:19:-2.49",
        "smiles": "Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)- alpha-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-R",
            "KEGG: C04906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H37N2O16R",
        "id": "cpd02986",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.88;1:8:13.28;1:11:11.38;1:20:12.46;1:24:14.78;1:33:14.31;1:35:12.87;1:36:11.90",
        "pkb": "1:7:-3.52;1:8:-3.63;1:20:-3.68;1:24:-3.65;1:33:-3.52;1:35:-3.63",
        "smiles": "*O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: ALPHA-N-ACETYLNEURAMINYL-23-BETA-ETCETER; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein; alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein",
            "KEGG: C04907",
            "MetaCyc: ALPHA-N-ACETYLNEURAMINYL-23-BETA-ETCETER"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40N2O19R",
        "id": "cpd02987",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1031.0,
        "name": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.16;1:8:12.94;1:18:14.46;1:20:11.55;1:31:2.84;1:35:12.59;1:40:13.28;1:44:13.68",
        "pkb": "1:6:-3.96;1:8:-3.66;1:18:-3.52;1:40:-3.63;1:44:-3.52",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide; 1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide; 1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide; Oxypyrithiamine",
            "KEGG: C04908",
            "MetaCyc: HYDROXY-ETC-METHYLPYRIMIDINIUM"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.07,
        "deltagerr": 1.86,
        "formula": "C14H18BrN3O2",
        "id": "cpd02988",
        "inchikey": "BLLOMHPIZIGHBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:11.68;1:19:15.72;2:1:-8.00",
        "pkb": "1:14:-4.42;1:15:-5.40;1:16:0.62;1:19:-2.49",
        "smiles": "Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-D-glucosylceramide; 1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide; 1,3-beta-D-galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide; 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLU; Ceramidetetrahexoside; Ceramidetetrasaccharide; LA1; Lacto-N-neotetraosylceramide; Lactoneotetraosylceramide; Lc4Cer; Neolactotetraosylceramide; Paragloboside; beta-D-galactosyl-(1,3)-N-acetyl-beta-D-glucosaminyl-(1,3)-beta-D-galactosyl-(1,4)-beta-D-glucosyl-(1&harr,1)-ceramide; lactotetraosylceramide; nLcCer",
            "AlgaGEM: S_Lc4Cer_c; S_Paragloboside_c",
            "AraGEM: S_Lc4Cer_c; S_Paragloboside_c",
            "BiGG: galacglcgalgluside_hs",
            "KEGG: C04910; G00037; G00050",
            "MetaCyc: 13-BETA-D-GALACTOSYL-N-ACETYL-D-GLU"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd02989",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1032.0,
        "name": "Lc4Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:28:12.03;1:46:12.37;1:48:13.20;1:52:11.61;1:58:14.25;1:68:13.73;1:71:12.72",
        "pkb": "1:10:1.85;1:46:-3.95;1:48:-3.66;1:52:-3.95;1:58:-3.68;1:68:-3.69;1:71:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D- mannosyl-1,3)-beta-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D- mannosyl-1,3)-beta-D-mannosyl-R; alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R",
            "KEGG: C04914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H44NO21R",
        "id": "cpd02990",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.0,
        "name": "alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D- mannosyl-1,3)-beta-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.13;1:17:13.52;1:19:12.78;1:21:12.45;1:24:11.67;1:44:12.11;1:47:14.14;1:48:14.85",
        "pkb": "1:11:-3.69;1:17:-3.65;1:19:-3.66;1:21:-3.93;1:44:-3.95;1:47:-3.68;1:48:-3.65",
        "smiles": "*O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prlp",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide; 5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5- phosphoribosyl)imidazole-4-carboxamide; 5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide; 5-[(5-phospho-1-deoxy-beta-D-ribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide; 5-[(5-phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide; N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D- ribosyl)-4-imidazolecarboxamide; N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide; N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide; N-(5'phospho-D-1'-ribulosylformimino)-5-amino-1-(5-phosphoribosyl)-4-imidazolecarboxamide; PRFAR; Phosphoribulosyl-formimino-AICAR-phosphate; phosphoribulosyl-formimino-5-aminoimidazole-4-carboxamide ribonucleotide phosphate; phosphoribulosyl-formimino-5-aminoimidazole-4-carboxamide ribotide phosphate; phosphoribulosylformimino-AICAR-P; phosphoribulosylformimino-AICAR-phosphate; phosphoribulosylformiminoAICAR-phosphate",
            "AraCyc: PHOSPHORIBULOSYL-FORMIMINO-AICAR-P",
            "BiGG: prlp",
            "BrachyCyc: PHOSPHORIBULOSYL-FORMIMINO-AICAR-P",
            "KEGG: C04916",
            "MetaCyc: PHOSPHORIBULOSYL-FORMIMINO-AICAR-P"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -651.25,
        "deltagerr": 3.77,
        "formula": "C15H21N5O15P2",
        "id": "cpd02991",
        "inchikey": "BLKFNHOCHNCLII-GHVQHMAVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "phosphoribulosylformimino-AICAR-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.79;1:16:1.30;1:17:6.02;1:32:12.14;1:35:1.79;1:37:6.61",
        "pkb": "1:8:0.81;1:11:-3.85;1:22:7.35;1:32:-3.97",
        "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1N/C=N/CC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)- N-acetyl-D-galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: Core 4; N-Acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-N-acetyl-D-galactosaminyl-R; N-Acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)- N-acetyl-D-galactosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl-R",
            "BiGG: core4",
            "KEGG: C04917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H40N3O16R",
        "id": "cpd02992",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)- N-acetyl-D-galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.60;1:15:11.70;1:19:14.68;1:22:13.00;1:27:11.27;1:30:14.13;1:33:13.42;1:38:12.08",
        "pkb": "1:8:-3.64;1:19:-3.52;1:22:-3.63;1:30:-3.52;1:33:-3.63",
        "smiles": "*O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D- glucosamine 1,4'-bisphosphate; 2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate; 2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D- glucosamine 1,4'-bisphosphate; 2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate; 2-Deoxy-2-{[(3R)-3-hydroxytetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phospho-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phospho-alpha-D-glucopyranose; 2-deoxy-2-{[(3R)-3-hydroxypentadecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose; Lipid A disaccharide bisphosphate; Lipid IV(A); lipid IVA",
            "AraCyc: LIPID-IV-A",
            "BiGG: lipidA",
            "BrachyCyc: LIPID-IV-A",
            "KEGG: C04919",
            "MetaCyc: LIPID-IV-A"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 321.82,
        "deltagerr": 4.47,
        "formula": "C68H126N2O23P2",
        "id": "cpd02993",
        "inchikey": "KVJWZTLXIROHIL-QDORLFPLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1402.0,
        "name": "Lipid IV(A)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.97;1:20:14.60;1:21:0.61;1:22:5.65;1:35:13.18;1:44:12.48;1:52:1.31;1:53:6.37",
        "pkb": "1:20:-2.98;1:35:-3.65",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-beta-D-glucosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-beta-D-glucosylceramide; D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; Neolactotetraosylceramides; beta-D-Galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide; beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D- galactosyl-1,4-beta-D-glucosylceramide; beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D- galactosyl-1,4-beta-D-glucosylceramide; beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide",
            "BrachyCyc: D-GALACTOSYL-ETCETERA-GLUCOSYLCERAMIDE",
            "KEGG: C04922",
            "MaizeCyc: D-GALACTOSYL-ETCETERA-GLUCOSYLCERAMIDE",
            "MetaCyc: Neolactotetraosylceramides",
            "RiceCyc: D-GALACTOSYL-ETCETERA-GLUCOSYLCERAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd02994",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1032.0,
        "name": "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl- 1,4-beta-D-glucosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:30:12.04;1:40:12.37;1:42:13.20;1:52:11.61;1:57:14.25;1:61:13.73;1:65:12.72",
        "pkb": "1:10:1.85;1:40:-3.95;1:42:-3.66;1:52:-3.95;1:57:-3.68;1:61:-3.69;1:65:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose; 1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose",
            "KEGG: C04923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -312.38,
        "deltagerr": 1.8,
        "formula": "C32H55NO26",
        "id": "cpd02995",
        "inchikey": "JMTBNWRTXSLTIC-IHGLRESESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 869.0,
        "name": "1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.80;1:22:12.63;1:35:13.86;1:37:12.24;1:44:14.39;1:47:13.36;1:58:12.99;1:59:11.18",
        "pkb": "1:22:-3.66;1:35:-3.68;1:37:-3.95;1:44:-3.65;1:47:-3.69;1:58:-3.69;1:59:-4.40",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GM2",
        "abstract_compound": null,
        "aliases": [
            "Name: GM2; GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Ganglioside; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4- beta-D-glucosyl-N-acylsphingosine; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D- glucosylceramide; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D- galactosyl-1,4-beta-D-glucosylceramide; Tay-Sachs ganglioside",
            "AlgaGEM: S_GM2_c",
            "AraGEM: S_GM2_c",
            "KEGG: C01808; C04884; G00109; G02955; G02956",
            "Maize_C4GEM: S_GM2_c",
            "iRS1563: M_G00109_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H85N3O26R",
        "id": "cpd02996",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1144.0,
        "name": "GM2",
        "notes": [
            "GC"
        ],
        "pka": "1:17:11.66;1:18:12.85;1:35:12.11;1:46:14.00;1:47:13.30;1:51:12.47;1:76:2.85",
        "pkb": "1:17:-3.96;1:46:-3.69;1:47:-3.63;1:51:-3.95;1:61:1.80",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Forssman hapten",
        "abstract_compound": null,
        "aliases": [
            "Name: FORSSMAN-HAPTEN; Forssman hapten; GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1- >1'Cer; GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer; GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4LacCer; N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D- galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; N-acetyl-D-galactosaminyl-N-acetyl-D-galactosaminyl-1,3-D- galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; forssman hapten; galNAc-alpha1->3galNAc-beta1->3gal-alpha1->4gal-beta1->4glc- beta1->1'cer; galNAc-alpha1->3galNAc-beta1->3gal-alpha1->4lacCer",
            "KEGG: C04925",
            "MetaCyc: FORSSMAN-HAPTEN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H92N3O28R",
        "id": "cpd02997",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1219.0,
        "name": "Forssman hapten",
        "notes": [
            "GC"
        ],
        "pka": "1:30:11.91;1:43:11.52;1:57:14.21;1:60:12.50;1:68:13.65;1:71:12.87;1:76:12.21",
        "pkb": "1:10:1.85;1:43:-3.95;1:57:-3.69;1:60:-3.95;1:68:-3.69;1:71:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N- acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl- alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R; N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R; alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N- acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R; alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R",
            "KEGG: C04926"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H56N3O27R",
        "id": "cpd02998",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 963.0,
        "name": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N- acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.13;1:8:13.20;1:16:11.54;1:18:13.62;1:28:3.04;1:32:12.86;1:44:2.37;1:48:12.53",
        "pkb": "1:6:-3.96;1:8:-3.66;1:18:-3.64",
        "smiles": "*O[C@@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GD1a",
        "abstract_compound": null,
        "aliases": [
            "Name: GD1a; GD1a-NeuAc-NeuGc; GD1a-NeuGc; N-ACETYLNEURAMINYL-ETCETERA-GLUCOSYLCERA; N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N- acetylneuraminyl)-D-galactosyl-D-glucosylceramide; N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; N-acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; NeuAc-alpha2->3Gal-beta1->3GalNAc-beta1->4(NeuAc-alpha2->3)Gal- beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->3Gal-beta1->3GalNAc-beta1->4(NeuAc-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->3Gal-beta1->3GalNAc-beta1->4(NeuAc-alpha2->3)LacCer",
            "KEGG: C04927; G00111; G00127; G00978; G02789",
            "MetaCyc: N-ACETYLNEURAMINYL-ETCETERA-GLUCOSYLCERA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C67H111N4O39R",
        "id": "cpd02999",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1596.0,
        "name": "GD1a",
        "notes": [
            "GC"
        ],
        "pka": "1:17:11.98;1:18:12.58;1:35:11.56;1:51:13.31;1:76:2.53;1:90:12.29;1:98:3.14;1:108:12.89",
        "pkb": "1:17:-3.96;1:51:-3.95;1:90:-3.96",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl- beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl- beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R",
            "KEGG: C04930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50N3O21R",
        "id": "cpd03000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 789.0,
        "name": "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl- beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.28;1:9:13.04;1:20:12.39;1:28:12.73;1:35:11.70;1:38:12.05;1:48:13.75;1:52:13.35",
        "pkb": "1:9:-3.64;1:20:-3.95;1:28:-3.66;1:48:-3.63;1:52:-3.63",
        "smiles": "*O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Argatroban",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8- quinolinyl)sulfonyl]-L-arginyl)]-2-piperadinecarboxylic acid; (2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl)sulfonyl]-L-arginyl]-2-piperadinecarboxylic acid; Argatroban",
            "KEGG: C04931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H36N6O5S",
        "id": "cpd03001",
        "inchikey": "KXNPVXPOPUZYGB-VSVYTNTFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "Argatroban",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.42;1:10:10.46;1:15:16.52;1:30:3.06",
        "pkb": "1:4:1.71;1:28:-0.98;1:35:11.80",
        "smiles": "CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-3'-diacyl-GlcN(beta-1'-6)2,3-diacyl-GlcN-1-P; 2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta- D-glucosamine 1-phosphate; 2,3,2',3'-tetrakis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-alpha-D-glucosamine 1-phosphate; 2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3- hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate; 2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate; 2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3- bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate; 2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3- bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate; 2,3-Bis[(3R)-3-hydroxytetradecanoyl]-beta-D-glucosaminyl-(1->6)-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosaminyl 1-phosphate; 2,3-bis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxymyristoyl)-alpha-D-glucosaminyl 1-phosphate; 2,3-bis(3-hydroxymyristoyl)-beta-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxymyristoyl)-alpha-D-glucosaminyl 1-phosphate; 2,3-bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate; 2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-alpha-phosphate; 2,3-bis-(3-hydroxytetradecanoyl)-beta-D-glucosaminyl-(beta-D-1,6)-2,3-bis-(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1-phosphate; Lipid A Disaccharide; Lipid A disaccharide; Tetraacyldisaccharide 1-phosphate; [2-N,3-O-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl]-(1->6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl phosphate]; [2-N,3-O-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl]-(1 -> 6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl phosphate]; [2-N,3-O-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl]-(1->6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl phosphate]; lipid A disaccharide; lipid A disaccharide (E. coli); tetraacyldisaccharide-1-phosphate",
            "AraCyc: BISOHMYR-GLC",
            "BiGG: lipidAds",
            "BrachyCyc: BISOHMYR-GLC",
            "KEGG: C04932",
            "MetaCyc: BISOHMYR-GLC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 532.8,
        "deltagerr": 4.43,
        "formula": "C68H127N2O20P",
        "id": "cpd03002",
        "inchikey": "HLDJGHAAKRKPAV-QDORLFPLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1323.0,
        "name": "Lipid A disaccharide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.93;1:8:13.41;1:19:14.54;1:31:12.92;1:40:12.41;1:48:1.17;1:49:6.24;1:60:15.18",
        "pkb": "1:8:-3.65;1:19:-2.98;1:31:-3.65;1:60:-2.80",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)- (N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R",
            "KEGG: C04934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50N3O21R",
        "id": "cpd03003",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 789.0,
        "name": "2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.60;1:8:13.21;1:11:11.61;1:16:11.16;1:25:12.52;1:41:12.00;1:43:14.43;1:49:12.88",
        "pkb": "1:7:-3.52;1:8:-3.63;1:25:-3.69;1:43:-3.63;1:49:-3.63",
        "smiles": "*O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1- >1'Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1- >1'Cer; Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide",
            "BiGG: acngal14acglcgalgluside_hs",
            "KEGG: C04936"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H95N3O31R",
        "id": "cpd03004",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1306.0,
        "name": "Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1- >1'Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:30:12.01;1:43:12.35;1:57:11.58;1:66:13.96;1:71:12.68;1:78:2.88;1:88:13.11",
        "pkb": "1:10:1.81;1:43:-3.95;1:57:-3.96;1:66:-3.69;1:71:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl- beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl- beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R",
            "KEGG: C04937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H57N2O26R",
        "id": "cpd03005",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl- beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.67;1:17:13.94;1:19:12.99;1:21:12.36;1:24:11.60;1:47:13.38;1:51:14.47;1:54:12.03",
        "pkb": "1:11:-3.69;1:17:-3.65;1:19:-3.66;1:21:-3.93;1:47:-3.69;1:51:-3.65",
        "smiles": "*O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide",
            "KEGG: C04938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H92N3O28R",
        "id": "cpd03006",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1219.0,
        "name": "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.47;1:17:13.29;1:26:11.47;1:36:14.00;1:40:12.80;1:78:11.88;1:79:12.18",
        "pkb": "1:15:-3.95;1:17:-3.66;1:26:-3.95;1:36:-3.69;1:40:-3.95;1:77:1.85",
        "smiles": "*C(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide",
            "KEGG: C04939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H92N3O28R",
        "id": "cpd03007",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1219.0,
        "name": "N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.50;1:19:12.21;1:31:12.51;1:36:14.21;1:40:13.65;1:44:12.88;1:51:11.90",
        "pkb": "1:19:-3.95;1:31:-3.95;1:36:-3.68;1:40:-3.69;1:44:-3.95;1:85:1.85",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N- acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R",
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        "aliases": [
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            "KEGG: C04940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H57N2O26R",
        "id": "cpd03008",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "(N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N- acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.67;1:17:13.94;1:19:12.99;1:21:12.36;1:24:11.60;1:47:13.38;1:51:14.47;1:54:12.03",
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        "smiles": "*O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Mannosyl-R",
            "KEGG: C04942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd03009",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.42;1:6:13.22;1:8:12.25;1:13:15.03",
        "pkb": "1:1:-3.68;1:6:-3.65;1:8:-3.92;1:9:-4.86;1:11:-4.06;1:13:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R; 3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-beta-D-glucosaminyl-1,2)- alpha-D-mannosyl-1,3-beta-D-mannosyl-R; N-Acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-beta-D-mannosyl-R",
            "KEGG: C04943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H47N2O21R",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
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        ],
        "pka": "1:5:12.97;1:7:12.00;1:22:12.67;1:29:14.44;1:31:12.36;1:34:11.57;1:40:13.64;1:44:13.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R; 6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R",
            "KEGG: C04944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34NO16R",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
        "notes": [
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        "pka": "1:7:13.00;1:9:14.43;1:10:12.25;1:19:13.41;1:20:11.77;1:22:13.97;1:31:14.97;1:33:12.64",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Fructose 1-phosphate(furanose)",
        "abstract_compound": null,
        "aliases": [
            "Name: Fructose 1-phosphate(furanose)"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O9P",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 259.0,
        "name": "Fructose 1-phosphate(furanose)",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Fructose 1-phosphate(pyranose)",
        "abstract_compound": null,
        "aliases": [
            "Name: D-fructopyranose-1-phosphate; Fructose 1-phosphate(pyranose)",
            "KEGG: C05001",
            "MetaCyc: D-fructopyranose-1-phosphate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.18,
        "deltagerr": 0.45,
        "formula": "C6H11O9P",
        "id": "cpd03013",
        "inchikey": "HXRNACQBNUPKDX-VRPWFDPXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Fructose 1-phosphate(pyranose)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.30;1:7:12.65;1:11:14.92;1:13:13.63;1:14:1.16;1:15:6.19",
        "pkb": "1:3:-4.38;1:5:-4.88;1:7:-4.03;1:11:-3.68;1:13:-3.53",
        "smiles": "O=P([O-])([O-])OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fructose(pyranose)",
        "abstract_compound": null,
        "aliases": [
            "Name: Fructose(pyranose); alpha-D-fructopyranose",
            "BrachyCyc: CPD-10725",
            "KEGG: C05003",
            "MetaCyc: CPD-10725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
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        "linked_compound": null,
        "mass": 180.0,
        "name": "Fructose(pyranose)",
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        ],
        "pka": "1:5:10.29;1:7:12.64;1:9:14.41;1:11:15.07;1:12:13.57",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:11:-3.68;1:12:-3.53",
        "smiles": "OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heme-thiolate(P-450)",
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        "aliases": [
            "Name: Heme-thiolate(P-450)",
            "KEGG: C05009"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H35FeN6O6R2S",
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        "linked_compound": null,
        "mass": 761.0,
        "name": "Heme-thiolate(P-450)",
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        "pka": "1:35:4.26;1:39:3.71;1:46:16.59;1:48:13.19",
        "pkb": "1:9:3.02;1:19:2.51;1:53:1.81",
        "smiles": "*NC(=O)[C@H](CS[Fe]1n2c3c(C)c(CCC(=O)[O-])c2/C=C2\\N=C(/C=c4/c(C)c(C=C)/c(n41)=C/C1=N/C(=C\\3)C(C=C)=C1C)C(C)=C2CCC(=O)[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "His-Leu",
        "abstract_compound": null,
        "aliases": [
            "Name: His-Leu; Histidylleucine; L-histidyl-L-leucine; N-L-Histidyl-L-leucin",
            "KEGG: C05010",
            "MetaCyc: CPD-21539"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.2,
        "formula": "C12H20N4O3",
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        "inchikey": "MMFKFJORZBJVNF-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "His-Leu",
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            "EQU"
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        "pkb": "1:4:6.58;1:12:8.02;1:13:-4.38",
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxytamoxifen",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxytamoxifen; Hydroxytamoxifen",
            "AlgaGEM: S_Hydroxytamoxifen_c",
            "KEGG: C05011"
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        "charge": 1,
        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Hydroxytamoxifen",
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        "pka": "1:24:9.11",
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        "smiles": "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Glutamate methylester",
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        "aliases": [
            "Name: L-Glutamate methylester",
            "KEGG: C05016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.59,
        "deltagerr": 0.51,
        "formula": "C6H11NO4",
        "id": "cpd03018",
        "inchikey": "SEWIYICDCVPBEW-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "L-Glutamate methylester",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.93",
        "pkb": "1:10:-7.50;1:11:7.41",
        "smiles": "COC(=O)[C@@H]([NH3+])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-galactosamine; N-acetyl-beta-D-galactosamine; beta-GalNAc",
            "AraCyc: CPD-12557",
            "CornCyc: CPD-12557",
            "KEGG: C05021",
            "MaizeCyc: CPD-12557",
            "MetaCyc: CPD-12557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd03019",
        "inchikey": "OVRNDRQMDRJTHS-JAJWTYFOSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-beta-D-galactosamine",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.29;1:7:11.60;1:9:13.45;1:11:14.92;1:12:12.81",
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        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-Metyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-Metyladenine",
            "KEGG: C05026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.07,
        "deltagerr": 1.77,
        "formula": "C6H9N5",
        "id": "cpd03020",
        "inchikey": "ICMSBKUUXMDWAQ-UHFFFAOYSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "N3-Metyladenine",
        "notes": [
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            "EQU"
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        "pka": "1:9:11.05",
        "pkb": "1:5:3.36;1:6:-0.43;1:11:6.48",
        "smiles": "CN1C=NC(N)c2nc[nH]c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norethindrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one; 19-Norethisterone; Norethindrone",
            "KEGG: C05028"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 89.78,
        "deltagerr": 7.2,
        "formula": "C20H26O2",
        "id": "cpd03021",
        "inchikey": "VIKNJXKGJWUCNN-XGXHKTLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Norethindrone",
        "notes": [
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        "pka": "1:12:17.59;1:14:18.25",
        "pkb": "1:12:-1.66;1:22:-4.73",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside monophosphate",
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        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd03022",
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        "linked_compound": null,
        "mass": 213.0,
        "name": "Nucleoside monophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "O6-Methyl-2'-deoxyguanosine",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C05031"
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        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "O6-Methyl-2'-deoxyguanosine",
        "notes": [
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            "EQ"
        ],
        "pka": "1:7:14.77;1:17:16.24;1:20:13.88",
        "pkb": "1:5:-4.96;1:7:-2.98;1:11:-0.72;1:13:-8.15;1:15:4.49;1:17:-7.65;1:20:-3.24",
        "smiles": "COc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphinothricin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-(hydroxymethylphosphinyl)butanoic acid; Glufosinate; Phosphinothricin",
            "KEGG: C05042"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO4P",
        "id": "cpd03024",
        "inchikey": "IAJOBQBIJHVGMQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Phosphinothricin",
        "notes": [
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        ],
        "pka": "1:4:1.86;1:9:2.73",
        "pkb": "1:10:9.53",
        "smiles": "CP(=O)([O-])CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribulose",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribulose",
            "JM_Creinhardtii: Ribulose",
            "KEGG: C05052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.0,
        "deltagerr": 0.64,
        "formula": "C5H10O5",
        "id": "cpd03025",
        "inchikey": "ZAQJHHRNXZUBTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Ribulose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.24;1:6:14.28;1:9:15.70;1:10:13.66",
        "pkb": "1:4:-3.98;1:6:-3.56;1:8:-8.53;1:9:-2.98;1:10:-3.33",
        "smiles": "O=C(CO)C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Aminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Aminophenol; 3-Hydroxyaniline; m-Aminophenol",
            "KEGG: C05058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.49,
        "deltagerr": 1.07,
        "formula": "C6H7NO",
        "id": "cpd03026",
        "inchikey": "CWLKGDAVCFYWJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "3-Aminophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.82",
        "pkb": "1:5:4.02;1:7:-5.97",
        "smiles": "Nc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Benzosemiquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyphenoxy radical; 2-benzosemiquinone; o-Benzosemiquinone; o-benzosemiquinone; ortho-benzosemiquinone",
            "KEGG: C05060",
            "MetaCyc: CPD-12560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.21,
        "deltagerr": 1.07,
        "formula": "C6H5O2",
        "id": "cpd03027",
        "inchikey": "KQFIBEWFMDGKRQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "o-Benzosemiquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.00",
        "pkb": "1:6:-6.46",
        "smiles": "[O]c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorsulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorsulfuron",
            "KEGG: C05071"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11ClN5O4S",
        "id": "cpd03028",
        "inchikey": "VJYIFXVZLXQVHO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Chlorsulfuron",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.57;1:12:2.49",
        "pkb": "1:2:-4.82;1:6:1.27",
        "smiles": "COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumermycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumermycin; Coumermycin A1; coumermycin A1",
            "KEGG: C05073",
            "MetaCyc: CPD-15504"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -419.34,
        "deltagerr": 7.18,
        "formula": "C55H57N5O20",
        "id": "cpd03029",
        "inchikey": "WTIJXIZOODAMJT-DHFGXMAYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1107.0,
        "name": "Coumermycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:5.21;1:22:15.05;1:25:13.47;1:34:5.82;1:61:12.33;1:68:11.88;1:73:12.69;1:78:13.04",
        "pkb": "1:11:-6.95;1:34:-6.95;1:61:-3.97;1:68:-3.97",
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4c[nH]c(C(=O)Nc5c([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imazaquin",
        "abstract_compound": null,
        "aliases": [
            "Name: Imazaquin",
            "KEGG: C05076"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 147.84,
        "deltagerr": 1.54,
        "formula": "C17H16N3O3",
        "id": "cpd03030",
        "inchikey": "CABMTIJINOIHOD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Imazaquin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.67;1:15:10.70",
        "pkb": "1:3:-1.30;1:18:1.77",
        "smiles": "CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalidixic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalidixic acid; nalidixate; nalidixic acid",
            "KEGG: C05079",
            "MetaCyc: CPD-21025"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 57.1,
        "deltagerr": 1.1,
        "formula": "C12H11N2O3",
        "id": "cpd03031",
        "inchikey": "MHWLWQUZZRMNGJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Nalidixic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.37",
        "pkb": "1:4:6.06;1:11:-8.90",
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novobiocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Novobiocin; novobiocin",
            "BiGG: novbcn",
            "KEGG: C05080",
            "MetaCyc: CPD-15417"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -266.39,
        "deltagerr": 3.32,
        "formula": "C31H35N2O11",
        "id": "cpd03032",
        "inchikey": "YJQPYGGHQPGBLI-KGSXXDOSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 611.0,
        "name": "Novobiocin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:5.51;1:15:14.48;1:23:12.32;1:38:15.20;1:40:8.24",
        "pkb": "1:11:-6.95;1:13:-5.41;1:19:-4.55;1:23:-3.97;1:33:-3.93;1:40:-6.49",
        "smiles": "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ciclosporin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ciclosporin; Cyclosporin A; Cyclosporine",
            "KEGG: C05086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -257.62,
        "deltagerr": 10.08,
        "formula": "C62H111N11O12",
        "id": "cpd03033",
        "inchikey": "PMATZTZNYRCHOR-IMVLJIQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1201.0,
        "name": "Ciclosporin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.23;1:10:14.31;1:49:12.96;1:58:12.56;1:71:11.83",
        "pkb": "1:10:-3.19;1:26:-2.39;1:50:-3.01",
        "smiles": "C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3uib",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-ureido-isobutanoate; (R)-3-ureido-isobutyrate; 3-(carbamoylamino)-2-methylpropanoate; 3-Ureidoisobutyrate; 3-ureido-isobutyrate; N-carbamyl-beta-aminoisobutyrate; N-carbamyl-beta-aminoisobutyric acid",
            "AraCyc: 3-UREIDO-ISOBUTYRATE",
            "BiGG: 3uib",
            "CornCyc: 3-UREIDO-ISOBUTYRATE",
            "KEGG: C05100",
            "MetaCyc: 3-UREIDO-ISOBUTYRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.66,
        "deltagerr": 0.8,
        "formula": "C5H9N2O3",
        "id": "cpd03034",
        "inchikey": "PHENTZNALBMCQD-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "3-Ureidoisobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.22;1:6:4.32",
        "pkb": "1:9:-1.76",
        "smiles": "C[C@H](CNC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mzym",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol; 4-methyl-8,24-cholestadienol; 4-methylzymosterol; 4alpha-Methylzymosterol; 4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol; 4alpha-methyl-zymosterol",
            "AraCyc: 4-METHYL-824-CHOLESTADIENOL",
            "BiGG: 4mzym",
            "BrachyCyc: 4-METHYL-824-CHOLESTADIENOL",
            "KEGG: C05103",
            "MetaCyc: 4-METHYL-824-CHOLESTADIENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.2,
        "deltagerr": 6.88,
        "formula": "C28H46O",
        "id": "cpd03035",
        "inchikey": "FOUJWBXBKVVHCJ-YIJYGBTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "4-methylzymosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:18.96",
        "pkb": "1:23:-1.07",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta7,24-Cholestadien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: delta7,24-Cholestadien-3beta-ol",
            "BiGG: chlstol",
            "KEGG: C05104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.37,
        "deltagerr": 6.91,
        "formula": "C27H44O",
        "id": "cpd03036",
        "inchikey": "PKEPPDGGTSZLBL-WIMCOPAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "delta7,24-Cholestadien-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.36",
        "pkb": "1:24:-1.33",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Dehydrodesmosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-cholesta-5,7,24-trien-3beta-ol; 7-Dehydrodesmosterol; 7-dehydrodesmosterol; Cholesta-5,7,24-triene-3beta-ol",
            "AraCyc: CPD-8646",
            "BiGG: ddsmsterol",
            "BrachyCyc: CPD-8646",
            "KEGG: C05107",
            "MetaCyc: CPD-8646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.93,
        "deltagerr": 6.83,
        "formula": "C27H42O",
        "id": "cpd03037",
        "inchikey": "RUSSPKPUXDSHNC-DDPQNLDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "7-Dehydrodesmosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.27",
        "pkb": "1:25:-1.37",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14-Demethyllanosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-Demethyllanosterol; 14-demethyllanosterol; 17-(1,5-dimethylhex-4-enyl)-4,4,10,13-tetramethyl-2,3,4,5,6,7, 10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-3-ol; 4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol; 4,4-Dimethyl-8,24-cholestadienol; 4,4-dimethyl-5alpha-cholesta-8,24-dien-3-beta-ol; 4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol; 4,4-dimethyl-8,24-cholestadienol; 4,4-dimethylzymosterol",
            "AraCyc: 44-DIMETHYL-824-CHOLESTADIENOL",
            "BiGG: 44mzym",
            "BrachyCyc: 44-DIMETHYL-824-CHOLESTADIENOL",
            "KEGG: C05108",
            "MetaCyc: 44-DIMETHYL-824-CHOLESTADIENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.88,
        "deltagerr": 6.89,
        "formula": "C29H48O",
        "id": "cpd03038",
        "inchikey": "CHGIKSSZNBCNDW-QGBOJXOESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "14-Demethyllanosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.55",
        "pkb": "1:23:-0.81",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24,25-Dihydrolanosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24,25-Dihydrolanosterol; 24,25-dihydrolanosterol; 4,4,14alpha-trimethyl-5alpha-cholesta-8-en-3beta-ol; 5alpha-lanost-8-en-3beta-ol",
            "AraCyc: CPD-8606",
            "BrachyCyc: CPD-8606",
            "ChlamyCyc: CPD-8606",
            "KEGG: C05109",
            "MetaCyc: CPD-8606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.94,
        "deltagerr": 9.57,
        "formula": "C30H52O",
        "id": "cpd03039",
        "inchikey": "MBZYKEVPFYHDOH-BQNIITSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "24,25-Dihydrolanosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.55",
        "pkb": "1:27:-0.81",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-Methylcholesta-8-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-Methylcholesta-8-en-3beta-ol",
            "AlgaGEM: S_4alpha_45_Methylcholesta_45_8_45_en_45_3beta_45_ol_c",
            "AraGEM: S_4alpha_45_Methylcholesta_45_8_45_en_45_3beta_45_ol_c",
            "KEGG: C05110",
            "Maize_C4GEM: S_4alpha_45_Methylcholesta_45_8_45_en_45_3beta_45_ol_c",
            "iRS1563: M_C05110_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.4,
        "deltagerr": 6.87,
        "formula": "C28H48O",
        "id": "cpd03040",
        "inchikey": "SCEZIHJVTBQOLS-GDNVEGMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "4alpha-Methylcholesta-8-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:18.96",
        "pkb": "1:24:-1.07",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methostenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-Methyl-5alpha-cholesta-7-en-3beta-ol; Methostenol",
            "AlgaGEM: S_Methostenol_c",
            "AraGEM: S_Methostenol_c",
            "KEGG: C05111",
            "Maize_C4GEM: S_Methostenol_c",
            "iRS1563: M_C05111_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.58,
        "deltagerr": 6.86,
        "formula": "C28H48O",
        "id": "cpd03041",
        "inchikey": "LMYZQUNLYGJIHI-CEYCLBAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Methostenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.96",
        "pkb": "1:24:-1.07",
        "smiles": "CC(C)CCCC(C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Porphyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Porphyrin",
            "KEGG: C05113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14N4",
        "id": "cpd03042",
        "inchikey": "RKCAIXNGYQCCAL-CEVVSZFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Porphyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.67;1:20:15.27",
        "pkb": "1:8:5.23;1:15:4.63",
        "smiles": "C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hc4coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxybutanoyl-CoA; (3R)-3-hydroxybutanoyl-CoA; (R)-3-hydroxybutanoyl-CoA; 3-Hydroxybutanoyl-CoA; 3-Hydroxybutyryl-CoA; 3-OH-butyryl-CoA; 3-hydroxybutanoyl-CoA; 3-hydroxybutyryl-CoA; D-3-hydroxybutyryl-CoA; M_3_Hydroxybutyryl_CoA; OH-butyryl-CoA; beta-hydroxybutyryl-CoA; beta-hydroxybutyryl-S-CoA; hydroxy-butyryl-CoA",
            "AraCyc: CPD-650",
            "BrachyCyc: CPD-650",
            "ChlamyCyc: CPD-650",
            "KEGG: C05116",
            "MetaCyc: CPD-650"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -440.63,
        "deltagerr": 2.04,
        "formula": "C25H38N7O18P3S",
        "id": "cpd03043",
        "inchikey": "QHHKKMYHDBRONY-WZZMXTMRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "3-Hydroxybutanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Aminobutanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-aminobutanoyl-CoA; 3-Aminobutanoyl-CoA; 3-Aminobutyryl-CoA; 3-aminobutyryl-CoA; CPD-19747; L-3-aminobutanoyl-CoA; L-3-aminobutyryl-CoA",
            "KEGG: C05117",
            "MetaCyc: CPD-19747; CPD-672"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -382.95,
        "deltagerr": 1.96,
        "formula": "C25H40N8O17P3S",
        "id": "cpd03044",
        "inchikey": "CCSDHAPTHIKZLY-RMNRSTNRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "3-Aminobutanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:54:9.56",
        "smiles": "CC([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mbutdhla",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Methylbutanoyl)-dihydrolipoamide; S-(2-methylbutanoyl)-dihydrolipoamide; S-(2-methylbutyryl)dihydrolipoamide",
            "AlgaGEM: S_S_45__40_2_45_Methylbutanoyl_41__45_dihydrolipoamide_c",
            "AraGEM: S_S_45__40_2_45_Methylbutanoyl_41__45_dihydrolipoamide_c",
            "BiGG: 2mbdhl",
            "KEGG: C05118",
            "MetaCyc: CPD-941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 190.66,
        "deltagerr": 1.87,
        "formula": "C13H25NO2S2",
        "id": "cpd03045",
        "inchikey": "UFNCWFSSEGPJNL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "S-(2-Methylbutanoyl)-dihydrolipoamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.06;1:17:16.64",
        "pkb": "1:7:-6.09;1:18:-1.38",
        "smiles": "CCC(C)C(=O)SCCC(S)CCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mbutdhla",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(3-Methylbutanoyl)-dihydrolipoamide",
            "AlgaGEM: S_S_45__40_3_45_Methylbutanoyl_41__45_dihydrolipoamide_c",
            "AraGEM: S_S_45__40_3_45_Methylbutanoyl_41__45_dihydrolipoamide_c",
            "BiGG: 3mbdhl",
            "JP_Creinhardtii_MSB: M_3mbdhl_m",
            "KEGG: C05119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 190.66,
        "deltagerr": 1.87,
        "formula": "C13H25NO2S2",
        "id": "cpd03046",
        "inchikey": "KMUSXGCRMMQDBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "S-(3-Methylbutanoyl)-dihydrolipoamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.06;1:17:16.64",
        "pkb": "1:5:-6.06;1:18:-1.38",
        "smiles": "CC(C)CC(=O)SCCC(S)CCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tchola",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulfonic acid; 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulphonic acid; 2-((3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-beta-cholan- 24-yl)amino)ethanesulfonic acid; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine; Cholyltaurine; N-choloyl-taurine; N-choloyltaurine; Taurocholate; Taurocholic acid; acidum cholatauricum; cholaic acid; cholyltaurine; ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12- trihydroxy-24-oxocholan-24-yl)amino)-; taurocholate; taurocholic acid",
            "BiGG: tchola",
            "EcoCyc: CPD-3743",
            "KEGG: C05122",
            "MetaCyc: CPD-3743",
            "iMM904: tchola"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -235.6,
        "deltagerr": 7.18,
        "formula": "C26H44NO7S",
        "id": "cpd03047",
        "inchikey": "WBWWGRHZICKQGZ-HZAMXZRMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "Taurocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:28:15.40;1:35:-0.88",
        "pkb": "1:10:-0.51;1:19:-0.05;1:26:-1.69;1:29:-1.23",
        "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "istnt",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyethane-1-sulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-hydroxyethane-1-sulfonic acid; 2-hydroxyethanesulfonate; 2-hydroxyethanesulfonic acid; Isethionate; Isethionic acid; isethionate; isethionic acid",
            "BiGG: isetac",
            "EcoCyc: CPD-3745",
            "KEGG: C05123",
            "MetaCyc: CPD-3745",
            "iAF1260: isetac"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.01,
        "deltagerr": 0.77,
        "formula": "C2H5O4S",
        "id": "cpd03048",
        "inchikey": "SUMDYPCJJOFFON-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "Isethionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.44;1:7:15.12",
        "pkb": "1:7:-2.88",
        "smiles": "O=S(=O)([O-])CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyethyl-ThPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(alpha-Hydroxyethyl)thiamine diphosphate; 2-(alpha-hydroxyethyl)-TPP; 2-(alpha-hydroxyethyl)-ThPP; 2-(alpha-hydroxyethyl)thiamine diphosphate; 2-Hydroxyethyl-ThPP",
            "AraCyc: 2-ALPHA-HYDROXYETHYL-THPP",
            "BiGG: 2ahethmpp",
            "CornCyc: 2-ALPHA-HYDROXYETHYL-THPP",
            "KEGG: C05125",
            "MetaCyc: 2-ALPHA-HYDROXYETHYL-THPP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -405.15,
        "deltagerr": 2.81,
        "formula": "C14H21N4O8P2S",
        "id": "cpd03049",
        "inchikey": "RRUVJGASJONMDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "2-Hydroxyethyl-ThPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.58;1:15:19.80;1:25:7.48;1:28:2.22;1:29:1.78",
        "pkb": "1:11:-3.86;1:14:-1.15;1:15:-6.05;1:16:6.48",
        "smiles": "Cc1ncc(C[n+]2c(C(C)O)sc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl citraconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-; 2-butenedioic acid, 2-methyl-, dimethyl ester, (Z)-; Citraconate de dimethyle; Citraconic acid dimethyl ester; Citraconic acid, dimethyl ester; Dimethyl citraconate; Dimethyl methylmaleate; Methylmaleic acid, dimethyl ester; dimethyl-citraconate",
            "KEGG: C05126",
            "MetaCyc: DIMETHYL-CITRACONATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.82,
        "deltagerr": 1.05,
        "formula": "C7H10O4",
        "id": "cpd03050",
        "inchikey": "WQEXBUQDXKPVHR-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Dimethyl citraconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.85;1:10:-6.56",
        "smiles": "COC(=O)/C=C(\\C)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylhistamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-(2-aminoethyl)imidazole; 1-Methylhistamine; 1-methyl-1H-imidazole-4-ethanamine; 1-methyl-4-(2-aminoethyl)imidazole; 1-methylhistamine; 3-Methylhistamine; 4-(1-aminoethyl)-1-methyl-1H-imidazole; Imidazole, 4-(2-(methylamino)ethyl)-; N(T)-methylhistamine; N(tau)-Methylhistamine; N-Methylhistamine; N-methyl-histamine; N1-methylhistamine; Ntau-Methylhistamine; Ntau-methylhistamine; methylhistamine; tele-methylhistamine",
            "AlgaGEM: S_N_45_Methylhistamine_c",
            "BiGG: mhista",
            "KEGG: C05127",
            "MetaCyc: N-METHYL-HISTAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 164.14,
        "deltagerr": 1.02,
        "formula": "C6H12N3",
        "id": "cpd03051",
        "inchikey": "FHQDWPCFSJMNCT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "3-Methylhistamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:5.85;1:9:9.57",
        "smiles": "Cn1cnc(CC[NH3+])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "imzacd",
        "abstract_compound": null,
        "aliases": [
            "Name: (imidazol-4-yl)acetaldehyde; Imidazole acetaldehyde; Imidazole-4-acetaldehyde; imidazole acetaldehyde",
            "AraCyc: IMIDAZOLE_ACETALDEHYDE",
            "BiGG: im4act",
            "BrachyCyc: IMIDAZOLE_ACETALDEHYDE",
            "KEGG: C05130",
            "MetaCyc: IMIDAZOLE_ACETALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.54,
        "deltagerr": 0.93,
        "formula": "C5H6N2O",
        "id": "cpd03052",
        "inchikey": "MQSRGWNVEZRLDK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Imidazole acetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.01;1:6:14.62",
        "pkb": "1:2:6.43;1:8:-7.48",
        "smiles": "O=CCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1-Ribosylimidazole)-4-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-Ribosylimidazole)-4-acetate",
            "KEGG: C05131"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -36.37,
        "deltagerr": 0.98,
        "formula": "C10H13N2O6",
        "id": "cpd03053",
        "inchikey": "AHPWEWASPTZMEK-PEBGCTIMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "(1-Ribosylimidazole)-4-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.46;1:9:13.89;1:10:14.78;1:17:3.40",
        "pkb": "1:3:-4.69;1:7:-3.85;1:9:-3.67;1:10:-2.98;1:13:6.16",
        "smiles": "O=C([O-])Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-3-[4-imidazolyl]-propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-[4-imidazolyl]-propanoate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N2O3",
        "id": "cpd03054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "2-Hydroxy-3-[4-imidazolyl]-propanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Imidazolone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-Hydroxyimidazole)-4-acetate; (5-hydroxyimidazole)-4-acetate; 4-Imidazolone-5-acetate; 5-Hydroxy-4-imidazoleacetate; 5-hydroxy-4-imidazoleacetate; Imidazolone acetate",
            "KEGG: C05133",
            "MetaCyc: 5-HYDROXY-4-IMIDAZOLEACETATE",
            "TS_Athaliana: met244_c; met244_m; met244_p; met244_x"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -40.81,
        "deltagerr": 1.25,
        "formula": "C5H5N2O3",
        "id": "cpd03055",
        "inchikey": "HSZJBFGOEAJYFT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Imidazolone acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.80;1:4:3.85;1:9:19.69",
        "pkb": "1:7:1.69",
        "smiles": "O=C([O-])CC1NC=NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(beta-Acetylaminoethyl)imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(beta-Acetylaminoethyl)imidazole; N-Acetylhistamine",
            "KEGG: C05135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.13,
        "deltagerr": 1.02,
        "formula": "C7H11N3O",
        "id": "cpd03056",
        "inchikey": "XJWPISBUKWZALE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "4-(beta-Acetylaminoethyl)imidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.10;1:8:16.02",
        "pkb": "1:2:6.55;1:11:-1.60",
        "smiles": "CC(=O)NCCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-3,6-dideoxy-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-3,6-dideoxy-D-galactose",
            "KEGG: C05136"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -597.01,
        "deltagerr": 3.55,
        "formula": "C16H23N5O14P2",
        "id": "cpd03057",
        "inchikey": "GRUFZTGABLSDFG-PHMHICHTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "GDP-3,6-dideoxy-D-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.16;1:17:12.40;1:19:13.88;1:23:3.18;1:27:1.74;1:33:13.24;1:37:14.45",
        "pkb": "1:4:-0.36;1:17:-3.85;1:19:-3.67;1:33:-3.54;1:37:-3.19",
        "smiles": "C[C@H]1O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Hydroxypregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-alpha-hydroxypregnenolone; 17alpha-Hydroxypregnenolone",
            "AraCyc: CPD66-23",
            "BiGG: 17ahprgnlone",
            "CornCyc: CPD66-23",
            "KEGG: C05138",
            "MetaCyc: CPD66-23"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.72,
        "deltagerr": 6.88,
        "formula": "C21H32O3",
        "id": "cpd03058",
        "inchikey": "JERGUCIJOXJXHF-TVWVXWENSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "17alpha-Hydroxypregnenolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:12.70;1:21:18.46;1:24:18.20",
        "pkb": "1:18:-3.80;1:22:-7.96;1:24:-1.40",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Hydroxydehydroepiandrosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-Hydroxydehydroepiandrosterone; 5-Androstene-3beta,16alpha-diol-17-one",
            "AlgaGEM: S_16alpha_45_Hydroxydehydroepiandrosterone_c",
            "AraGEM: S_16alpha_45_Hydroxydehydroepiandrosterone_c",
            "KEGG: C05139",
            "Maize_C4GEM: S_16alpha_45_Hydroxydehydroepiandrosterone_c",
            "iRS1563: M_C05139_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.28,
        "deltagerr": 6.81,
        "formula": "C19H28O3",
        "id": "cpd03059",
        "inchikey": "QQIVKFZWLZJXJT-DNKQKWOHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "16alpha-Hydroxydehydroepiandrosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:13.38;1:22:18.20",
        "pkb": "1:19:-8.07;1:20:-3.51;1:22:-1.40",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Androsten-16alpha-ol-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-Hydroxyandrost-4-ene-3,17-dione; 16alpha-hydroxy-4-androstene-3,17-dione; 16alpha-hydroxy-androst-4-ene-3,17-dione; 16alpha-hydroxy-androstenedione; 4-Androsten-16alpha-ol-3,17-dione",
            "KEGG: C05140",
            "MetaCyc: CPD-15604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.27,
        "deltagerr": 6.82,
        "formula": "C19H26O3",
        "id": "cpd03060",
        "inchikey": "SSBCZTXGVMMZOT-NBBHSKLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "4-Androsten-16alpha-ol-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:20:13.38",
        "pkb": "1:19:-8.07;1:20:-3.51;1:22:-4.82",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5(10)-Estratriene-3,16-alpha,17beta-triol; 1,3,5(10)-estratriene-3,16-alpha,17beta-triol; 16,17-epiestriol; 16-epiestriol; 16-hydroxyestradiol; Estriol; estetrol; estriol; ovestin",
            "AlgaGEM: S_Estriol_c",
            "BiGG: estriol",
            "KEGG: C05141",
            "MetaCyc: ESTRIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.38,
        "deltagerr": 4.27,
        "formula": "C18H24O3",
        "id": "cpd03061",
        "inchikey": "PROQIPRRNZUXQM-ZXXIGWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Estriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.62;1:15:15.16;1:21:10.33",
        "pkb": "1:14:-3.34;1:15:-3.16;1:21:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dhurrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-Hydroxymandelonitrile beta-D-glucoside; (S)-4-hydroxymandelonitrile-beta-D-glucoside; Dhurrin; beta-D-glucopyranosyloxy-(S)-p-hydroxymandelonitrile; dhurrin; p-hydroxy-S-mandelonitrile-beta-D-glucopyranoside",
            "AraCyc: CPD-1042",
            "CornCyc: CPD-1042",
            "KEGG: C05143",
            "MetaCyc: CPD-1042",
            "PlantCyc: CPD-1042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.28,
        "deltagerr": 5.24,
        "formula": "C14H17NO7",
        "id": "cpd03062",
        "inchikey": "NVLTYOJHPBMILU-YOVYLDAJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Dhurrin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.41;1:8:12.21;1:13:14.35;1:17:13.20;1:18:14.86;1:22:9.46",
        "pkb": "1:2:-5.01;1:3:-4.14;1:8:-3.95;1:13:-3.68;1:17:-3.65;1:18:-2.98;1:22:-5.96",
        "smiles": "N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Aminoisobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-2-methylpropanoate; 3-Aminoisobutanoate; 3-Aminoisobutyric acid",
            "AlgaGEM: S_3_45_Aminoisobutanoate_c",
            "AraGEM: S_3_45_Aminoisobutanoate_c",
            "KEGG: C05145",
            "Maize_C4GEM: S_3_45_Aminoisobutanoate_c",
            "iRS1563: M_C05145_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd03063",
        "inchikey": "QCHPKSFMDHPSNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "3-Aminoisobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.17",
        "pkb": "1:7:10.32",
        "smiles": "CC(C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-imidazolidinedione; Glycolylurea; Hydantoin; glycolylurea; hydantoin",
            "AraCyc: HYDANTOIN",
            "CornCyc: HYDANTOIN",
            "KEGG: C05146",
            "MaizeCyc: HYDANTOIN",
            "MetaCyc: HYDANTOIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.67,
        "deltagerr": 0.85,
        "formula": "C3H4N2O2",
        "id": "cpd03064",
        "inchikey": "WJRBRSLFGCUECM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Hydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.68;1:3:15.20;1:4:19.67",
        "pkb": "1:6:-8.67",
        "smiles": "O=C1CNC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-L-3-Hydroxyproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-L-proline; cis-3-hydroxy-L-proline; trans-3-Hydroxy-L-proline; trans-L-3-Hydroxyproline",
            "KEGG: C05147",
            "MetaCyc: 3-HYDROXY-L-PROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.21,
        "deltagerr": 2.06,
        "formula": "C5H9NO3",
        "id": "cpd03065",
        "inchikey": "BJBUEDPLEOHJGE-DMTCNVIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "trans-L-3-Hydroxyproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.59;1:8:1.61",
        "pkb": "1:5:10.62;1:6:-3.10",
        "smiles": "O=C([O-])[C@H]1[NH2+]CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Debromoaplysiatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Debromoaplysiatoxin",
            "KEGG: C05148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H48O10",
        "id": "cpd03066",
        "inchikey": "REAZZDPREXHWNV-FNYQTHNFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "Debromoaplysiatoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.52;1:35:14.46;1:42:9.36",
        "pkb": "1:2:-5.08;1:4:-4.40;1:14:-4.32;1:25:-7.41;1:27:-6.80;1:33:-3.85;1:35:-3.03;1:42:-5.97",
        "smiles": "COC(CCC(C)C1O[C@]23CC(OC(=O)CC(C(C)O)OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)[C@H]1C)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bryostatins",
        "abstract_compound": null,
        "aliases": [
            "Name: Bryostatin 1; Bryostatins",
            "KEGG: C05149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -432.67,
        "deltagerr": 6.37,
        "formula": "C47H68O17",
        "id": "cpd03067",
        "inchikey": "MJQUEDHRCUIRLF-FONWODRQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.0,
        "name": "Bryostatins",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.59;1:33:14.34;1:46:11.58;1:59:15.05",
        "pkb": "1:4:-3.83;1:11:-4.80;1:16:-4.71;1:33:-3.03;1:44:-4.32;1:46:-4.32;1:52:-6.81;1:59:-2.84",
        "smiles": "CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2CC([C@@H](C)O)OC(=O)CC(O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phorbol 12-myristate 13-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-O-Tetradecanoylphorbol 13-acetate; 12-O-Tetradecanoylphorbol-13-acetate; 12-Tetradecanoylphorbol 13-acetate; PMA; Phorbol 12-myristate 13-acetate; TPA; phorbol 13-acetate 12-myristate",
            "KEGG: C05151",
            "MetaCyc: CPD-19636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -236.71,
        "deltagerr": 9.72,
        "formula": "C36H56O8",
        "id": "cpd03068",
        "inchikey": "PHEDXBVPIONUQT-RGYGYFBISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.0,
        "name": "Phorbol 12-myristate 13-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.93;1:25:12.57;1:27:15.19",
        "pkb": "1:16:-6.79;1:18:-3.31;1:25:-3.85;1:27:-2.73;1:28:-5.97;1:32:-7.36",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxy-(S)-usnate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-(S)-usnate",
            "KEGG: C05153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -186.85,
        "deltagerr": 3.86,
        "formula": "C18H16O7",
        "id": "cpd03069",
        "inchikey": "CUCUKLJLRRAKFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "7-Hydroxy-(S)-usnate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.82;1:20:7.47;1:22:8.61;1:25:16.48",
        "pkb": "1:7:-5.37;1:15:-7.35;1:19:-8.41;1:20:-6.84;1:22:-5.04",
        "smiles": "CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone; 5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone; 5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone",
            "KEGG: C05155",
            "MetaCyc: 5-AMINO-4-CHLORO-2-2-HYDROXYMUCONOYL-3"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -96.57,
        "deltagerr": 2.15,
        "formula": "C10H6ClN3O5",
        "id": "cpd03070",
        "inchikey": "RXGRVLKXOCEHND-HTNNJDHISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone",
        "notes": [
            "GC"
        ],
        "pka": "1:14:19.78;1:17:3.01;1:19:11.01",
        "pkb": "1:4:-4.86;1:14:-7.42;1:19:-6.38",
        "smiles": "Nc1cnn(C(=O)/C([O-])=C/C=C/C(=O)[O-])c(=O)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucosyl-2-coumarate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucosyl-2-coumarate; beta-D-glucosyl-2-coumarate; trans-beta-D-Glucosyl-2-hydroxycinnamate; trans-beta-D-glucosyl-2-hydroxycinnamate",
            "AraCyc: CPD-459",
            "BrachyCyc: CPD-459",
            "KEGG: C05158",
            "MaizeCyc: CPD-459",
            "MetaCyc: CPD-459"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -230.23,
        "deltagerr": 1.9,
        "formula": "C15H17O8",
        "id": "cpd03071",
        "inchikey": "GVRIYIMNJGULCZ-BOERGOTRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "beta-D-Glucosyl-2-coumarate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.51;1:20:15.03;1:21:14.42;1:22:12.20;1:23:13.20",
        "pkb": "1:12:-5.37;1:14:-4.30;1:20:-2.98;1:21:-3.68;1:22:-3.95;1:23:-3.65",
        "smiles": "O=C([O-])/C=C/c1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R; 6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R",
            "KEGG: C05159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H47N2O21R",
        "id": "cpd03072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D- mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.85;1:9:14.14;1:10:12.39;1:20:12.04;1:31:12.74;1:32:11.60;1:43:13.50;1:45:13.10",
        "pkb": "1:7:-3.65;1:9:-3.68;1:10:-3.92;1:31:-3.63;1:43:-3.65;1:45:-3.69",
        "smiles": "*O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Diaminohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diaminohexanoate; 2,5-diaminohexanoate; CPD-1066",
            "KEGG: C05161",
            "MetaCyc: CPD-1066"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.86,
        "deltagerr": 0.63,
        "formula": "C6H15N2O2",
        "id": "cpd03073",
        "inchikey": "CEVCRLBFUJAKOG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2,5-Diaminohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.74",
        "pkb": "1:4:9.47;1:10:10.48",
        "smiles": "CC([NH3+])CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Gulono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Gulono-1,5-lactone"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O6",
        "id": "cpd03074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "L-Gulono-1,5-lactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "O-Methyl-scyllo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Methyl-scyllo-inositol; 1-O-methyl-scyllo-inositol; O-Methyl-scyllo-inositol",
            "KEGG: C05163",
            "MetaCyc: CPD-8063",
            "PlantCyc: CPD-8063",
            "SoyCyc: CPD-8063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.19,
        "deltagerr": 1.81,
        "formula": "C7H14O6",
        "id": "cpd03075",
        "inchikey": "DSCFFEYYQKSRSV-VQPJZGIOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "O-Methyl-scyllo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:13:15.37",
        "pkb": "1:4:-4.16;1:6:-3.65;1:8:-3.65;1:11:-3.65;1:12:-3.65;1:13:-3.65",
        "smiles": "CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA; 2-Amino-5-oxocyclohex-1-enecarbonyl-CoA; 2-Amino-5-oxocyclohex-1-enecarboxyl-CoA; 2-amino-5-oxocyclohex-1-enecarboxyl-CoA",
            "KEGG: C05165",
            "MetaCyc: 2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -418.75,
        "deltagerr": 2.52,
        "formula": "C28H39N8O18P3S",
        "id": "cpd03076",
        "inchikey": "CNGNJOBQFRZLRY-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Amino-Acids; alpha-Amino acid",
            "AlgaGEM: S_alpha_45_Amino_32_acid_c",
            "KEGG: C05167",
            "MetaCyc: Amino-Acids",
            "iRS1563: M_C05167_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd03077",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "alpha-Amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.35",
        "pkb": "1:1:10.78",
        "smiles": "*C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selnp",
        "abstract_compound": null,
        "aliases": [
            "Name: SePO3; Selenophosphate; Selenophosphoric acid; selenophosphate",
            "BiGG: selnp",
            "BrachyCyc: SEPO3",
            "ChlamyCyc: SEPO3",
            "KEGG: C05172",
            "MetaCyc: SEPO3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2O3PSe",
        "id": "cpd03078",
        "inchikey": "JRPHGDYSKGJTKZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Selenophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:7.95;1:3:13.10",
        "pkb": "",
        "smiles": "O=P(O)(O)[Se-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Cheilanthifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (6aS)-6, 6a, 11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4, 5-g]quinolizim-9-ol; (6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3- benzodioxolo[4,5-g]quinolizim-9-ol; (6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol; (S)-Cheilanthifoline; S-cheilanthifoline",
            "KEGG: C05174",
            "MetaCyc: S-CHEILANTHIFOLINE",
            "PlantCyc: S-CHEILANTHIFOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.37,
        "deltagerr": 5.19,
        "formula": "C19H19NO4",
        "id": "cpd03079",
        "inchikey": "FVXCQULKSPVRPK-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "(S)-Cheilanthifoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.12",
        "pkb": "1:3:5.06;1:16:-5.08;1:19:-5.09;1:21:-6.36;1:23:-5.64",
        "smiles": "COc1cc2c(cc1O)[C@@H]1Cc3ccc4c(c3CN1CC2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stylopine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Stylopine; 6, 7, 12b, 13e-tetrahydro-4H-bis [1, 3]benzodioxolo[5, 6-a:4' , 5' -g] quinolizine; 6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'- g]quinolizine; 6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine; S-stylopine; Stylopine; l-Tetrahydrocoptisine; stylopine",
            "KEGG: C05175",
            "MetaCyc: S-STYLOPINE",
            "PlantCyc: S-STYLOPINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.24,
        "deltagerr": 5.52,
        "formula": "C19H17NO4",
        "id": "cpd03080",
        "inchikey": "UXYJCYXWJGAKQY-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Stylopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:5.26;1:16:-5.55;1:19:-6.51;1:22:-6.02;1:23:-5.07",
        "smiles": "c1cc2c(c3c1C[C@H]1c4cc5c(cc4CCN1C3)OCO5)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-N-Methylcoclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol; (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol; (S)-1,2,3,4-tetrahydro-1-[ (4-hydroxyphenyl)methyl ]-6-methoxy-2-methyl -7-isoquinolinol; (S)-N-Methylcoclaurine; (S)-N-methylcoclaurine",
            "AraCyc: S-N-METHYLCOCLAURINE",
            "BrachyCyc: S-N-METHYLCOCLAURINE",
            "ChlamyCyc: S-N-METHYLCOCLAURINE",
            "KEGG: C05176",
            "MetaCyc: S-N-METHYLCOCLAURINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 139.8,
        "deltagerr": 2.82,
        "formula": "C18H22NO3",
        "id": "cpd03081",
        "inchikey": "BOKVLBSSPUTWLV-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "(S)-N-Methylcoclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.87;1:22:10.48",
        "pkb": "1:6:8.11;1:14:-5.08;1:17:-5.37;1:22:-5.45",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Berbamunine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4- tetrahydro-7-hydroxy-6-methoxy-2-methyl-1- isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7- isoquinolinol; (1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol; (1S)-1,2,3,4-tetrahydro-1-[ [4-[2-hydroxy-5-[ [ (1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl ]methyl ]phenoxy ]phenyl ]methyl ]-6-methoxy-2-methyl-7-isoquinolinol; Berbamunine; berbamunine",
            "KEGG: C05177",
            "MetaCyc: BERBAMUNINE",
            "PlantCyc: BERBAMUNINE",
            "SoyCyc: BERBAMUNINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 269.0,
        "deltagerr": 5.95,
        "formula": "C36H42N2O6",
        "id": "cpd03082",
        "inchikey": "FDABVSXGAMFQQH-XZWHSSHBSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Berbamunine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.43;1:24:8.80;1:42:9.85",
        "pkb": "1:6:7.55;1:14:-5.08;1:17:-5.11;1:21:-4.32;1:24:-6.30;1:33:8.14;1:42:-5.08;1:43:-5.67",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CC[NH+]4C)ccc3O)cc1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Reticuline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-reticuline; (1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6- methoxy-2-methyl-7-isoquinolinol; (1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol; (R)-N-methylnorreticuline; (R)-Reticuline; (R)-reticuline",
            "KEGG: C05178",
            "MetaCyc: CPD-21512; R-RETICULINE",
            "PlantCyc: R-RETICULINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 113.83,
        "deltagerr": 3.35,
        "formula": "C19H24NO4",
        "id": "cpd03083",
        "inchikey": "BHLYRWXGMIUIHG-OAHLLOKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "(R)-Reticuline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.37;1:22:9.76",
        "pkb": "1:6:7.81;1:14:-5.08;1:17:-5.56;1:22:-5.10;1:23:-4.95",
        "smiles": "COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CC[NH+]2C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salutaridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7- one; 5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one; 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one; Salutaridine; Sinoacutine; salutaridine",
            "AraCyc: SALUTARIDINE",
            "CornCyc: SALUTARIDINE",
            "KEGG: C05179",
            "MetaCyc: SALUTARIDINE",
            "PlantCyc: SALUTARIDINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO4",
        "id": "cpd03084",
        "inchikey": "GVTRUVGBZQJVTF-YJYMSZOUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Salutaridine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.81;1:15:9.73",
        "pkb": "1:15:-5.17;1:16:7.41;1:18:-5.54;1:20:-4.93;1:22:-9.15",
        "smiles": "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protopine; protopine",
            "KEGG: C05189",
            "MetaCyc: PROTOPINE",
            "PlantCyc: PROTOPINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.13,
        "deltagerr": 3.93,
        "formula": "C20H19NO5",
        "id": "cpd03085",
        "inchikey": "GPTFURBXHJWNHR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Protopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.69",
        "pkb": "1:6:-5.91;1:9:5.42;1:11:-6.41;1:17:-7.81;1:24:-4.93;1:25:-5.44",
        "smiles": "CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyprotopine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxyprotopine; 6-hydroxyprotopine",
            "KEGG: C05190",
            "MetaCyc: 6-HYDROXYPROTOPINE",
            "PlantCyc: 6-HYDROXYPROTOPINE",
            "PoplarCyc: 6-HYDROXYPROTOPINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.66,
        "deltagerr": 3.85,
        "formula": "C20H19NO6",
        "id": "cpd03086",
        "inchikey": "QRZCXUNTBXMAPR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "6-Hydroxyprotopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.70;1:19:13.41",
        "pkb": "1:6:-5.91;1:9:4.07;1:11:-6.42;1:17:-7.82;1:19:-3.49;1:25:-4.93;1:26:-5.44",
        "smiles": "CN1Cc2c(ccc3c2OCO3)CC(=O)c2cc3c(cc2CC1O)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrosanguinarine",
        "abstract_compound": null,
        "aliases": [
            "Name: 13, 14-dihydro-13-methyl-[1, 3]benzodioxolo[5, 6-c]-1, 3-dioxolo[4, 5-i]phenanthridine; 13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5- i]phenanthridine; 13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine; Dihydrosanguinarine; dihydrosanguinarine",
            "KEGG: C05191",
            "MetaCyc: DIHYDROSANGUINARINE",
            "PlantCyc: DIHYDROSANGUINARINE",
            "PoplarCyc: DIHYDROSANGUINARINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.42,
        "deltagerr": 4.62,
        "formula": "C20H15NO4",
        "id": "cpd03087",
        "inchikey": "CIUHLXZTZWTVFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Dihydrosanguinarine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:2.23;1:18:-6.20;1:19:-5.66;1:23:-5.15;1:25:-6.75",
        "smiles": "CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Hydroxychelirubine",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Hydroxychelirubine; 12-Hydroxydihydrochelirubine; 12-hydroxydihydrochelirubine",
            "KEGG: C05193",
            "MetaCyc: 12-HYDROXYDIHYDROCHELIRUBINE",
            "PlantCyc: 12-HYDROXYDIHYDROCHELIRUBINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.75,
        "deltagerr": 5.22,
        "formula": "C21H17NO6",
        "id": "cpd03088",
        "inchikey": "LEHAJESKGINQOW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "12-Hydroxychelirubine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:9.72",
        "pkb": "1:8:3.07;1:12:-5.00;1:20:-5.82;1:21:-6.78;1:25:-5.44;1:27:-6.26;1:28:-6.45",
        "smiles": "COc1cc2c(c3c1-c1cc(O)c4cc5c(cc4c1N(C)C3)OCO5)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrochelirubine",
        "abstract_compound": null,
        "aliases": [
            "Name: 13, 14-dihydro-5-methoxy-13-methyl-[1, 3]benzodioxolo[5, 6-c]-1, 3-dioxolo[4, 5-i]phenanthridine; 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3- dioxolo[4,5-i]phenanthridine; 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine; Dihydrochelirubine; dihydrochelirubine",
            "KEGG: C05194",
            "MetaCyc: DIHYDROCHELIRUBINE",
            "PlantCyc: DIHYDROCHELIRUBINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.5,
        "deltagerr": 4.9,
        "formula": "C21H17NO5",
        "id": "cpd03089",
        "inchikey": "JPXUJRDPZQUCNV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Dihydrochelirubine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:1.87;1:12:-4.99;1:20:-5.82;1:21:-6.78;1:25:-5.44;1:27:-6.26",
        "smiles": "COc1cc2c(c3c1-c1ccc4cc5c(cc4c1N(C)C3)OCO5)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxybenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxybenzoyl-CoA; 3-hydroxybenzoyl-CoA",
            "KEGG: C05195",
            "MetaCyc: CPD-264",
            "PlantCyc: CPD-264"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -437.65,
        "deltagerr": 1.99,
        "formula": "C28H36N7O18P3S",
        "id": "cpd03090",
        "inchikey": "JTBCMZVWWNFUFR-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "3-Hydroxybenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:57:9.31",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:57:-5.50",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dad-5",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Deoxyadenosine; 5'-deoxyadenosine; CH3Ado",
            "AraCyc: CH33ADO",
            "BiGG: dad_5",
            "BrachyCyc: CH33ADO",
            "KEGG: C05198",
            "MetaCyc: CH33ADO"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.82,
        "deltagerr": 0.64,
        "formula": "C10H13N5O3",
        "id": "cpd03091",
        "inchikey": "XGYIMTFOTBMPFP-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "5'-Deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.48;1:8:14.04;1:18:18.54",
        "pkb": "1:4:-4.98;1:6:-3.85;1:8:-3.63;1:12:-1.05;1:14:-7.80;1:16:3.94;1:18:-6.38",
        "smiles": "C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3dh5hpb",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-5-all-trans-hexaprenylbenzoate; 3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid; 3-Hexaprenyl-4,5-dihydroxybenzoate; 3-hexaprenyl-4,5-dihydroxybenzoate",
            "AraCyc: 3-HEXAPRENYL-45-DIHYDROXYBENZOATE",
            "BiGG: 3dh5hpb",
            "BrachyCyc: 3-HEXAPRENYL-45-DIHYDROXYBENZOATE",
            "KEGG: C05200",
            "MetaCyc: 3-HEXAPRENYL-45-DIHYDROXYBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 523.84,
        "deltagerr": 3.73,
        "formula": "C37H53O4",
        "id": "cpd03092",
        "inchikey": "VEPICJBQCOUQPI-IRVXXIIISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 561.0,
        "name": "3-Hexaprenyl-4,5-dihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:12.70;1:39:9.28;1:40:4.13",
        "pkb": "1:36:-6.44;1:39:-6.35",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R,S)-Tetrahydrobenzylisoquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-Tetrahydrobenzylisoquinoline; (R,S)-tetrahydrobenzylisoquinoline; (RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline; (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline; 1-benzyl-1,2,3,4-tetrahydroisoquinoline",
            "KEGG: C05201",
            "MetaCyc: RS-TETRAHYDROBENZYLISOQUINOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 243.44,
        "deltagerr": 2.46,
        "formula": "C16H18N",
        "id": "cpd03093",
        "inchikey": "YRYCIFUZSUMAAY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "(R,S)-Tetrahydrobenzylisoquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:9.25",
        "smiles": "c1ccc(CC2[NH2+]CCc3ccccc32)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3'-Hydroxy-N-methylcoclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3'-Hydroxy-N-methylcoclaurine; (S)-3-hydroxy-N-methylcoclaurine; 3'-Hydroxy-N-methyl-(S)-coclaurine; 3'-hydroxy-N-methyl-(S)-coclaurine; 4-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinol-1-yl)methyl]benzene-1,2-diol",
            "KEGG: C05202",
            "MetaCyc: 3-HYDROXY-N-METHYL-S-COCLAURINE",
            "PlantCyc: 3-HYDROXY-N-METHYL-S-COCLAURINE",
            "PoplarCyc: 3-HYDROXY-N-METHYL-S-COCLAURINE",
            "RiceCyc: 3-HYDROXY-N-METHYL-S-COCLAURINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 90.51,
        "deltagerr": 3.08,
        "formula": "C18H22NO4",
        "id": "cpd03094",
        "inchikey": "DAUPWJBRVZCBQB-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "(S)-3'-Hydroxy-N-methylcoclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.21;1:22:9.38;1:23:12.90",
        "pkb": "1:6:7.81;1:14:-5.08;1:17:-5.35;1:22:-6.29;1:23:-6.26",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-Methylnorlaudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinol-1-yl)methyl] benzene-1,2-diol; 6-O-Methylnorlaudanosoline; 6-O-methylnorlaudanosoline",
            "KEGG: C05203",
            "MetaCyc: 6-O-METHYLNORLAUDANOSOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.41,
        "deltagerr": 2.31,
        "formula": "C17H20NO4",
        "id": "cpd03095",
        "inchikey": "RHMGJTZOFARRHB-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "6-O-Methylnorlaudanosoline",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.45;1:21:10.24;1:22:12.90",
        "pkb": "1:8:8.56;1:13:-5.08;1:14:-5.17;1:21:-6.29;1:22:-6.26",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Tetrahydroprotoberberine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-7,8,13,14-Tetrahydroprotoberberine; (S)-7,8,13,14-tetrahydroprotoberberine; (S)-Tetrahydroprotoberberine; (S)-tetrahydroprotoberberine",
            "KEGG: C05204",
            "MetaCyc: S-781314-TETRAHYDROPROTOBERBERINE",
            "PlantCyc: S-781314-TETRAHYDROPROTOBERBERINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 94.24,
        "deltagerr": 3.16,
        "formula": "C17H18N",
        "id": "cpd03096",
        "inchikey": "BRLDZKPJJNASGG-KRWDZBQOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "(S)-Tetrahydroprotoberberine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:7.13",
        "smiles": "c1ccc2c(c1)C[C@H]1c3ccccc3CC[NH+]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine; 1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine; 1-alkyl-2-arachidonyl-sn-glycero-3-phosphocholine; 1-organyl-2-arachidonyl-sn-glycero-3-phosphocholine",
            "KEGG: C05208",
            "MetaCyc: 1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PCHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H49NO7PR",
        "id": "cpd03097",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 543.0,
        "name": "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:1.86",
        "pkb": "1:19:-4.24;1:22:-7.06",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Radyl-2-lyso-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-lyso-sn-glycero-3-phosphoethanolamine; 1-Organyl-2-lyso-sn-glycero-3-phosphoethanolamine; 1-Radyl-2-lyso-sn-glycero-3-phosphoethanolamine",
            "KEGG: C05209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H13NO6PR",
        "id": "cpd03098",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "1-Radyl-2-lyso-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.76;1:9:1.87",
        "pkb": "1:3:-3.36;1:6:-4.24;1:13:10.00",
        "smiles": "*OCC(O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine; 1-Organyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine; 1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine; 1-organyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine",
            "KEGG: C05210",
            "MetaCyc: 1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PETH"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H43NO7PR",
        "id": "cpd03099",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:1.87",
        "pkb": "1:19:-4.24;1:22:-7.06;1:31:10.00",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salutaridinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol; 5,6,8,14-tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol; Salutaridinol; salutaridinol",
            "AraCyc: SALUTARIDINOL",
            "CornCyc: SALUTARIDINOL",
            "KEGG: C05220",
            "MetaCyc: SALUTARIDINOL",
            "PlantCyc: SALUTARIDINOL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO4",
        "id": "cpd03100",
        "inchikey": "LLSADFZHWMEBHH-TYILLQQXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Salutaridinol",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.74;1:22:13.54",
        "pkb": "1:15:-5.17;1:16:7.94;1:18:-4.79;1:20:-5.40;1:22:-3.44",
        "smiles": "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Carbamoyl-D-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbamoyl-D-amino acid",
            "KEGG: C05226"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4N2O3R",
        "id": "cpd03101",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "N-Carbamoyl-D-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.67;1:6:3.33",
        "pkb": "1:8:-2.44",
        "smiles": "*[C@@H](NC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaseollidin hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phaseollidin hydrate; phaseollidin-hydrate",
            "KEGG: C05229",
            "MetaCyc: PHASEOLLIDIN-HYDRATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.68,
        "deltagerr": 3.65,
        "formula": "C20H22O5",
        "id": "cpd03102",
        "inchikey": "KSSHIKBOZWMDTR-KXBFYZLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Phaseollidin hydrate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.29;1:19:10.02;1:23:15.39",
        "pkb": "1:10:-4.59;1:11:-5.21;1:18:-5.72;1:19:-5.69;1:23:-2.63",
        "smiles": "CC(C)(O)CCc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaseollidin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Phaseollidin; (-)-phaseollidin; Phaseollidin; phaseollidin",
            "AraCyc: CPD-4885",
            "CornCyc: CPD-4885",
            "KEGG: C05230",
            "MetaCyc: CPD-4885",
            "PlantCyc: CPD-4885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.42,
        "deltagerr": 3.65,
        "formula": "C20H20O4",
        "id": "cpd03103",
        "inchikey": "OFWYIUYVHYPQNX-JXFKEZNVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Phaseollidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.09;1:24:9.69",
        "pkb": "1:7:-5.21;1:12:-4.59;1:18:-5.75;1:24:-5.72",
        "smiles": "CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-3-Aminobutyryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: L-3-Aminobutyryl-CoA",
            "KEGG: C05231"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -382.95,
        "deltagerr": 1.96,
        "formula": "C25H40N8O17P3S",
        "id": "cpd03104",
        "inchikey": "CCSDHAPTHIKZLY-VKBDFPRVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "L-3-Aminobutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:54:9.56",
        "smiles": "C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-propanone; 1-hydroxy-2-propanone; 1-hydroxyacetone; 2-Ketopropyl alcohol; Acetol; Acetone alcohol; Hydroxyacetone; Methylketol; Pyruvic alcohol; Pyruvinalcohol; acetol; acetylmethanol; hydroxyacetone",
            "AraCyc: ACETOL",
            "BiGG: acetol",
            "BrachyCyc: ACETOL",
            "KEGG: C05235",
            "MetaCyc: ACETOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.23,
        "deltagerr": 0.16,
        "formula": "C3H6O2",
        "id": "cpd03105",
        "inchikey": "XLSMFKSTNGKWQX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Acetol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.86;1:5:13.88",
        "pkb": "1:3:-7.81;1:5:-3.29",
        "smiles": "CC(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminoimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(or 5-)aminoimidazole; 4-Aminoimidazole; 4-aminoimidazole; 5-Aminoimidazole; 5-aminoimidazole; Aminoimidazole; amino-imidazole",
            "AlgaGEM: S_5_45_Aminoimidazole_c",
            "BrachyCyc: CPD-54",
            "KEGG: C05239",
            "MetaCyc: AMINO-IMIDAZOLE; CPD-54",
            "RiceCyc: CPD-54"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 99.89,
        "deltagerr": 1.16,
        "formula": "C3H6N3",
        "id": "cpd03106",
        "inchikey": "QRZMXADUXZADTF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "Aminoimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.84",
        "pkb": "1:5:8.36;1:6:-2.51",
        "smiles": "Nc1c[nH+]c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-N-Methylcoclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol; (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol; (R)-1,2,3,4-tetrahydro-1-[ (4-hydroxyphenyl) methyl ] -6-methoxy-2-methyl-7-isoquinolinol; (R)-N-Methylcoclaurine; (R)-N-methylcoclaurine",
            "KEGG: C05243",
            "MetaCyc: R-N-METHYLCOCLAURINE",
            "PlantCyc: R-N-METHYLCOCLAURINE",
            "SoyCyc: R-N-METHYLCOCLAURINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 139.8,
        "deltagerr": 2.82,
        "formula": "C18H22NO3",
        "id": "cpd03107",
        "inchikey": "BOKVLBSSPUTWLV-MRXNPFEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "(R)-N-Methylcoclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.87;1:22:10.48",
        "pkb": "1:6:8.11;1:14:-5.08;1:17:-5.37;1:22:-5.45",
        "smiles": "COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxydihydrosanguinarine",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxydihydrosanguinarine; 10-hydroxydihydrosanguinarine",
            "KEGG: C05247",
            "MetaCyc: 10-HYDROXYDIHYDROSANGUINARINE",
            "PlantCyc: 10-HYDROXYDIHYDROSANGUINARINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.18,
        "deltagerr": 4.94,
        "formula": "C20H15NO5",
        "id": "cpd03108",
        "inchikey": "UYMYPMGPARAZNU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "10-Hydroxydihydrosanguinarine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.36",
        "pkb": "1:8:1.89;1:12:-5.78;1:19:-5.66;1:20:-6.74;1:24:-5.14;1:26:-6.19",
        "smiles": "CN1Cc2c3c(cc(O)c2-c2ccc4cc5c(cc4c21)OCO5)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin; 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin; 2-amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6, 7,8-tetrahydroxypterin",
            "KEGG: C05252",
            "MetaCyc: 2-AMINO-4-OXO-4-ALPHA-HYDROXY-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -211.23,
        "deltagerr": 2.38,
        "formula": "C9H15N5O8",
        "id": "cpd03109",
        "inchikey": "ZSBXZFQILBMQIB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.84;1:9:7.71;1:12:14.55;1:15:10.29;1:16:12.05;1:19:13.09;1:21:15.10;1:22:14.05",
        "pkb": "1:8:-3.21;1:12:-3.20;1:15:-4.86;1:16:-4.44;1:19:-3.92;1:21:-2.98;1:22:-3.54",
        "smiles": "NC1=NC(=O)C2C(=N1)N(O)C(O)C(O)(C(O)C(O)CO)N2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin; 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin; 2-amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin",
            "KEGG: C05253",
            "MetaCyc: 2-AMINO-4-OXO-6-123-TRIHYDROXYPROP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.48,
        "deltagerr": 2.09,
        "formula": "C9H15N5O6",
        "id": "cpd03110",
        "inchikey": "MWEKQWGOBZIHME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:7.80;1:11:14.78;1:14:12.18;1:15:17.19;1:17:14.21;1:19:13.17;1:20:15.77",
        "pkb": "1:6:-0.01;1:11:-3.19;1:14:-4.02;1:15:-3.57;1:17:-3.50;1:19:-3.50;1:20:-2.97",
        "smiles": "NC1=NC(=O)C2NC(C(O)C(O)CO)C(O)N(O)C2=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8- dihydroxypteridine triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8- dihydroxypteridine triphosphate"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13N5O15P3",
        "id": "cpd03111",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "2-Amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8- dihydroxypteridine triphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine; 2-amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine",
            "MetaCyc: 2-AMINO-ETCETERA-DIHYDROXYPTERIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.92,
        "deltagerr": 2.46,
        "formula": "C9H9N5O5",
        "id": "cpd03112",
        "inchikey": "DFAPAGNPHMSVSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.57;1:4:15.42;1:10:19.09;1:18:11.57;1:19:14.35",
        "pkb": "1:11:-5.80;1:13:1.62;1:18:-4.30;1:19:-3.19",
        "smiles": "CC(=O)C(=O)C1=NC2C(=O)N=C(N)N=C2N(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hhdcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxyhexadecanoyl-CoA; (S)-3-hydroxyhexadecanoyl-CoA; (S)-3-hydroxypalmitoyl-CoA; 3S-hydroxyhexadecanoyl-AoA",
            "AlgaGEM: S__40_S_41__45_3_45_Hydroxyhexadecanoyl_45_CoA_x",
            "BiGG: 3hhdcoa",
            "EcoCyc: CPD0-2232",
            "KEGG: C05258",
            "MetaCyc: CPD0-2232"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -801.19,
        "deltagerr": 3.89,
        "formula": "C37H62N7O18P3S",
        "id": "cpd03113",
        "inchikey": "DEHLMTDDPWDRDR-QQOJFMBSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1018.0,
        "name": "(S)-3-Hydroxyhexadecanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ohdcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketopalmitoyl-CoA; 3-Oxohexadecanoyl-CoA; 3-Oxopalmitoyl-CoA; 3-keto-palmitoyl-CoA; 3-oxo-palmitoyl-CoA; 3-oxohexadecanoyl-CoA",
            "AlgaGEM: S_3_45_Oxopalmitoyl_45_CoA_x",
            "BiGG: 3ohdcoa",
            "EcoCyc: 3-OXOPALMITOYL-COA",
            "KEGG: C05259",
            "MetaCyc: 3-OXOPALMITOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -195.19,
        "deltagerr": 2.46,
        "formula": "C37H60N7O18P3S",
        "id": "cpd03114",
        "inchikey": "NQMPLXPCRJOSHL-BBECNAHFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "3-Oxopalmitoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.12;1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3htdcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxytetradecanoyl-CoA; 3-hydroxytetradecanoyl-CoA",
            "AlgaGEM: S__40_S_41__45_3_45_Hydroxytetradecanoyl_45_CoA_x",
            "BiGG: 3htdcoa",
            "EcoCyc: CPD0-1161",
            "KEGG: C05260",
            "MetaCyc: CPD0-1161"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -226.69,
        "deltagerr": 2.29,
        "formula": "C35H58N7O18P3S",
        "id": "cpd03115",
        "inchikey": "OXBHKMHNDGRDCZ-STLSENOWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "(S)-3-Hydroxytetradecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hddcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxydodecanoyl-CoA; (S)-3-hydroxydodecanoyl-CoA",
            "AlgaGEM: S__40_S_41__45_3_45_Hydroxydodecanoyl_45_CoA_x",
            "BiGG: 3hddcoa",
            "EcoCyc: CPD0-2107",
            "KEGG: C05262",
            "MetaCyc: CPD0-2107"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -269.0,
        "deltagerr": 2.18,
        "formula": "C33H54N7O18P3S",
        "id": "cpd03116",
        "inchikey": "IJFLXRCJWPKGKJ-LXIXEQKWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 962.0,
        "name": "(S)-3-Hydroxydodecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oddcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxododecanoyl-CoA; 3-ketododecanoyl-CoA; 3-oxododecanoyl-CoA; 3-oxolauroyl-CoA",
            "AlgaGEM: S_3_45_Oxododecanoyl_45_CoA_x",
            "BiGG: 3oddcoa",
            "EcoCyc: CPD0-2105",
            "KEGG: C05263",
            "MetaCyc: CPD0-2105"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -279.82,
        "deltagerr": 2.24,
        "formula": "C33H52N7O18P3S",
        "id": "cpd03117",
        "inchikey": "HQANBZHVWIDNQZ-GMHMEAMDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 960.0,
        "name": "3-Oxododecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.12",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hdccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxydecanoyl-CoA; (S)-3-hydroxydecanoyl-CoA; (S)-Hydroxydecanoyl-CoA",
            "AraCyc: CPD0-2244",
            "BiGG: 3hdcoa",
            "CornCyc: CPD0-2244",
            "KEGG: C05264",
            "MetaCyc: CPD0-2244"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -311.32,
        "deltagerr": 2.09,
        "formula": "C31H50N7O18P3S",
        "id": "cpd03118",
        "inchikey": "HIVSMYZAMUNFKZ-PNPVFPMQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 934.0,
        "name": "(S)-Hydroxydecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3odcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxodecanoyl-CoA; 3-oxodecanoyl-CoA",
            "AraCyc: CPD0-2123",
            "BiGG: 3odcoa",
            "CornCyc: CPD0-2123",
            "KEGG: C05265",
            "MetaCyc: CPD0-2123"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -322.14,
        "deltagerr": 2.15,
        "formula": "C31H48N7O18P3S",
        "id": "cpd03119",
        "inchikey": "AZCVXMAPLHSIKY-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.0,
        "name": "3-Oxodecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.12",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hocoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxycapryloyl-CoA; (S)-3-Hydroxyoctanoyl-CoA; (S)-3-hydroxyoctanoyl-CoA; (S)-Hydroxyoctanoyl-CoA",
            "AlgaGEM: S__40_S_41__45_Hydroxyoctanoyl_45_CoA_x",
            "BiGG: 3hocoa",
            "EcoCyc: CPD0-2224",
            "KEGG: C05266",
            "MetaCyc: CPD0-2224"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -814.15,
        "deltagerr": 3.65,
        "formula": "C29H46N7O18P3S",
        "id": "cpd03120",
        "inchikey": "ATVGTMKWKDUCMS-KVLJZHGYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 906.0,
        "name": "(S)-Hydroxyoctanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oocoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxooctanoyl-CoA; 3-oxooctanoyl-CoA",
            "BiGG: 3oocoa",
            "EcoCyc: CPD0-2106",
            "KEGG: C05267",
            "MetaCyc: CPD0-2106",
            "PlantCyc: CPD0-2106"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -364.46,
        "deltagerr": 2.07,
        "formula": "C29H44N7O18P3S",
        "id": "cpd03121",
        "inchikey": "WPIVBCGRGVNDDT-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.0,
        "name": "3-Oxooctanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.12",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hhcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxyhexanoyl-CoA; (S)-3-hydroxyhexanoyl-CoA; (S)-Hydroxyhexanoyl-CoA; 3-OH-hexanoyl-CoA; OH-hexanoyl-CoA",
            "AraCyc: OH-HEXANOYL-COA",
            "BiGG: 3hhcoa",
            "CornCyc: OH-HEXANOYL-COA",
            "KEGG: C05268",
            "MetaCyc: OH-HEXANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -817.39,
        "deltagerr": 3.6,
        "formula": "C27H42N7O18P3S",
        "id": "cpd03122",
        "inchikey": "VAAHKRMGOFIORX-DWUFXMDISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 878.0,
        "name": "(S)-Hydroxyhexanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ohcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketohexanoyl-CoA; 3-Oxohexanoyl-CoA; 3-ketohexanoyl-CoA; 3-oxohexanoyl-CoA; beta-hexanoyl-CoA; ketohexanoyl-CoA; ketohexanoyl-coenzyme-A",
            "AraCyc: K-HEXANOYL-COA",
            "BiGG: 3ohcoa",
            "CornCyc: K-HEXANOYL-COA",
            "KEGG: C05269",
            "MetaCyc: K-HEXANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -406.56,
        "deltagerr": 2.04,
        "formula": "C27H40N7O18P3S",
        "id": "cpd03123",
        "inchikey": "NFOYYXQAVVYWKV-HDRQGHTBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 876.0,
        "name": "3-Oxohexanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.12",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hxcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexanoyl-CoA; Hexanoyl-CoA (n-C6:0CoA); hexanoyl-CoA; hexanoyl-coenzyme A",
            "AraCyc: HEXANOYL-COA",
            "BiGG: hxcoa",
            "EcoCyc: HEXANOYL-COA",
            "KEGG: C05270",
            "MetaCyc: HEXANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -357.6,
        "deltagerr": 1.98,
        "formula": "C27H42N7O17P3S",
        "id": "cpd03124",
        "inchikey": "OEXFMSFODMQEPE-HDRQGHTBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 862.0,
        "name": "Hexanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hx2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Hexenoyl-CoA; (2E)-hexenoyl-CoA; hexenoyl-CoA; trans-2-hexenoyl-CoA; trans-Hex-2-enoyl-CoA; trans-hex-2-enoyl-CoA",
            "BiGG: hx2coa",
            "EcoCyc: CPD0-2121",
            "KEGG: C05271",
            "MetaCyc: CPD0-2121",
            "PlantCyc: CPD0-2121"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -358.49,
        "deltagerr": 2.07,
        "formula": "C27H40N7O17P3S",
        "id": "cpd03125",
        "inchikey": "OINXHIBNZUUIMR-IXUYQXAASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 860.0,
        "name": "(2E)-Hexenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hdd2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Hexadecenoyl-CoA; (2E)-hexadecenoyl-CoA; trans-2-Hexadecenoyl-CoA; trans-2-hexadecenoyl-CoA; trans-Hexadec-2-enoyl-CoA; trans-hexadec-2-enoyl-CoA",
            "AlgaGEM: S_trans_45_Hexadec_45_2_45_enoyl_45_CoA_c; S_trans_45_Hexadec_45_2_45_enoyl_45_CoA_x",
            "BiGG: hdd2coa",
            "EcoCyc: CPD0-2117",
            "KEGG: C05272",
            "MetaCyc: CPD0-2117"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.01,
        "deltagerr": 2.55,
        "formula": "C37H60N7O17P3S",
        "id": "cpd03126",
        "inchikey": "JUPAQFRKPHPXLD-MSHHSVQMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1000.0,
        "name": "(2E)-Hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "td2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Tetradecenoyl-CoA; (2E)-tetradecenoyl-CoA; 2-trans-tetradecenoyl-CoA; 2E)-tetradec-2-enoyl-CoA; trans-Tetradec-2-enoyl-CoA; trans-Tetradec-2-enoyl-CoA phosphate, n=30); trans-tetradec-2-enoyl-CoA",
            "AlgaGEM: S_trans_45_Tetradec_45_2_45_enoyl_45_CoA_c; S_trans_45_Tetradec_45_2_45_enoyl_45_CoA_x",
            "BiGG: td2coa",
            "EcoCyc: CPD0-2120",
            "KEGG: C05273",
            "MetaCyc: CPD-15568; CPD0-2120"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -189.32,
        "deltagerr": 2.44,
        "formula": "C35H56N7O17P3S",
        "id": "cpd03127",
        "inchikey": "MBCVYCOKMMMWLX-YYMFEJJQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.0,
        "name": "(2E)-Tetradecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Decanoyl-CoA; Decanoyl-CoA (n-C10:0CoA); decanoyl-CoA",
            "AraCyc: CPD-10267",
            "BiGG: dcacoa",
            "BrachyCyc: CPD-10267",
            "KEGG: C05274",
            "MetaCyc: CPD-10267"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -272.97,
        "deltagerr": 2.14,
        "formula": "C31H50N7O17P3S",
        "id": "cpd03128",
        "inchikey": "CNKJPHSEFDPYDB-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "Decanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dc2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Decenoyl-CoA; (2E)-dec-2-enoyl-CoA; 2-trans-decenoyl-CoA; 2E-decenoyl-CoA; trans-Dec-2-enoyl-CoA; trans-dec-2-enoyl-CoA; trans-delta2-decenoyl-CoA",
            "AraCyc: T2-DECENOYL-COA",
            "BiGG: dc2coa",
            "ChlamyCyc: T2-DECENOYL-COA",
            "KEGG: C05275",
            "MetaCyc: T2-DECENOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -273.96,
        "deltagerr": 2.24,
        "formula": "C31H48N7O17P3S",
        "id": "cpd03129",
        "inchikey": "MGNBGCRQQFMNBM-YJHHLLFWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "(2E)-Decenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oc2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Octenoyl-CoA; (2E)-oct-2-enoyl-CoA; (2E)-octenoyl-CoA; 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}; trans-2-octenoyl-coenzyme A; trans-Oct-2-enoyl-CoA; trans-oct-2-enoyl-CoA",
            "AraCyc: CPD0-2108",
            "BiGG: oc2coa",
            "CornCyc: CPD0-2108",
            "KEGG: C05276",
            "MetaCyc: CPD0-2108"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -316.28,
        "deltagerr": 2.16,
        "formula": "C29H44N7O17P3S",
        "id": "cpd03130",
        "inchikey": "CPSDNAXXKWVYIY-NTLMCJQISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "(2E)-Octenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans,cis-Lauro-2,6-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,cis-Lauro-2,6-dienoyl-CoA",
            "AlgaGEM: S_trans_44_cis_45_Lauro_45_2_44_6_45_dienoyl_45_CoA_c",
            "KEGG: C05279"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -232.63,
        "deltagerr": 2.46,
        "formula": "C33H50N7O17P3S",
        "id": "cpd03131",
        "inchikey": "BNPQDIKRZDRREL-GQUYLXGASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 942.0,
        "name": "trans,cis-Lauro-2,6-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis,cis-3,6-Dodecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis,cis-3,6-Dodecadienoyl-CoA",
            "AlgaGEM: S_cis_44_cis_45_3_44_6_45_Dodecadienoyl_45_CoA_c",
            "KEGG: C05280"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -232.63,
        "deltagerr": 2.46,
        "formula": "C33H50N7O17P3S",
        "id": "cpd03132",
        "inchikey": "KEPSPLQXVPROMK-ASJCJLDXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 942.0,
        "name": "cis,cis-3,6-Dodecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5-L-Glutamyl)-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-L-Glutamyl)-L-glutamate",
            "KEGG: C05282"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -135.66,
        "deltagerr": 0.74,
        "formula": "C10H14N2O7",
        "id": "cpd03133",
        "inchikey": "OWQDWQKWSLFFFR-WDSKDSINSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "(5-L-Glutamyl)-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.50;1:4:14.08;1:10:1.93;1:18:4.29",
        "pkb": "1:12:9.31;1:13:-1.63",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5-L-Glutamyl)-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-L-Glutamyl)-L-glutamine",
            "KEGG: C05283"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.84,
        "deltagerr": 0.94,
        "formula": "C10H16N3O6",
        "id": "cpd03134",
        "inchikey": "JBFYFLXEJFQWMU-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "(5-L-Glutamyl)-L-glutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.77;1:4:14.07;1:10:1.93;1:18:15.92",
        "pkb": "1:12:9.31;1:13:-1.91;1:19:-1.31",
        "smiles": "NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Androsten-11beta-ol-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxyandrost-4-ene-3,17-dione; 4-Androsten-11beta-ol-3,17-dione; Androst-4-ene-3,17-dione-11beta-ol",
            "AlgaGEM: S_11beta_45_Hydroxyandrost_45_4_45_ene_45_3_44_17_45_dione_c",
            "AraGEM: S_11beta_45_Hydroxyandrost_45_4_45_ene_45_3_44_17_45_dione_c",
            "KEGG: C05284",
            "Maize_C4GEM: S_11beta_45_Hydroxyandrost_45_4_45_ene_45_3_44_17_45_dione_c",
            "iRS1563: M_C05284_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.27,
        "deltagerr": 6.82,
        "formula": "C19H26O3",
        "id": "cpd03135",
        "inchikey": "WSCUHXPGYUMQEX-KCZNZURUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "4-Androsten-11beta-ol-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.88;1:12:18.53",
        "pkb": "1:11:-2.85;1:18:-4.83;1:22:-7.48",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adrenosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-oxo4-androstene-3,17-dione; 11-oxoandrost-4-ene-3,17-dione; 11-oxoandrostenedione; Adrenosterone",
            "AlgaGEM: S_Adrenosterone_c",
            "AraGEM: S_Adrenosterone_c",
            "KEGG: C05285",
            "Maize_C4GEM: S_Adrenosterone_c",
            "MetaCyc: CPD-18926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.71,
        "deltagerr": 6.85,
        "formula": "C19H24O3",
        "id": "cpd03136",
        "inchikey": "RZRPTBIGEANTGU-IRIMSJTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Adrenosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:19.72;1:12:18.41",
        "pkb": "1:11:-7.87;1:17:-4.87;1:22:-7.23",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Hydroxyandrostenedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Hydroxyandrost-4-ene-3,17-dione; 19-Hydroxyandrostenedione; 19-hydroxyandro-4-stene-3,17-dione; 19-hydroxyandrostenedione",
            "AraCyc: CPD66-26",
            "CornCyc: CPD66-26",
            "KEGG: C05290",
            "MetaCyc: CPD66-26",
            "SoyCyc: CPD66-26"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.66,
        "deltagerr": 6.89,
        "formula": "C19H26O3",
        "id": "cpd03137",
        "inchikey": "XGUHPTGEXRHMQQ-BGJMDTOESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "19-Hydroxyandrostenedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.35;1:22:19.18",
        "pkb": "1:18:-5.14;1:19:-7.48;1:22:-0.97",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha-Hydroxytestosterone",
            "KEGG: C05291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd03138",
        "inchikey": "RNCGWYKXAJCOLD-JUKXBMAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "7alpha-Hydroxytestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:17.37;1:14:19.95;1:21:19.38",
        "pkb": "1:14:-0.44;1:21:-1.08;1:22:-5.15",
        "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Dihydrotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Dihydrotestosterone",
            "KEGG: C05293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd03139",
        "inchikey": "NVKAWKQGWWIWPM-MISPCMORSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "5beta-Dihydrotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38",
        "pkb": "1:19:-0.88;1:21:-7.35",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta,19-Dihydroxyandrost-4-en-3-one; 19-Hydroxytestosterone; 19-hydroxytestosterone",
            "AraCyc: 19-HYDROXYTESTOSTERONE",
            "BiGG: whtststerone",
            "CornCyc: 19-HYDROXYTESTOSTERONE",
            "KEGG: C05294",
            "MetaCyc: 19-HYDROXYTESTOSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.22,
        "deltagerr": 6.87,
        "formula": "C19H28O3",
        "id": "cpd03140",
        "inchikey": "YLTCTXBDDHSLCS-KOUJMVCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "19-Hydroxytestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.35;1:11:19.18;1:22:19.38",
        "pkb": "1:11:-1.23;1:17:-5.14;1:22:-0.62",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxyandrostenedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha-Hydroxyandrost-4-ene-3,17-dione; 7alpha-Hydroxyandrostenedione",
            "KEGG: C05296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.27,
        "deltagerr": 6.82,
        "formula": "C19H26O3",
        "id": "cpd03141",
        "inchikey": "LFWLQMQUJQUZBD-TYHLISGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "7alpha-Hydroxyandrostenedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:17.37",
        "pkb": "1:13:-0.61;1:17:-5.14;1:21:-7.48",
        "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)CC1=CC(=O)CC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Oxoandrostendione",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Oxoandrost-4-ene-3,17-dione; 19-Oxoandrostendione; 19-Oxoandrostenedione; 19-oxoandro-4-stene-3,17-dione; 19-oxoandrostenedione",
            "AraCyc: CPD66-25",
            "CornCyc: CPD66-25",
            "KEGG: C05297",
            "MetaCyc: CPD66-25",
            "SoyCyc: CPD66-25"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.18,
        "deltagerr": 6.89,
        "formula": "C19H24O3",
        "id": "cpd03142",
        "inchikey": "XRCFMDPVHKVRDJ-BGJMDTOESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "19-Oxoandrostendione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.11",
        "pkb": "1:18:-5.30;1:19:-7.71;1:22:-7.10",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyestrone",
            "KEGG: C05298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.46,
        "deltagerr": 4.35,
        "formula": "C18H22O3",
        "id": "cpd03143",
        "inchikey": "SWINWPBPEKHUOD-JPVZDGGYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "2-Hydroxyestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.67;1:21:13.07",
        "pkb": "1:14:-7.48;1:20:-6.26;1:21:-6.25",
        "smiles": "C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxyestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxyestrone",
            "AlgaGEM: S_2_45_Methoxyestrone_c",
            "KEGG: C05299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.81,
        "deltagerr": 4.37,
        "formula": "C19H24O3",
        "id": "cpd03144",
        "inchikey": "WHEUWNKSCXYKBU-QPWUGHHJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "2-Methoxyestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.29",
        "pkb": "1:14:-7.48;1:20:-5.07;1:21:-4.88",
        "smiles": "COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Hydroxyestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-Hydroxyestrone",
            "KEGG: C05300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.82,
        "deltagerr": 4.26,
        "formula": "C18H22O3",
        "id": "cpd03145",
        "inchikey": "WPOCIZJTELRQMF-QFXBJFAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "16alpha-Hydroxyestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.33;1:21:13.38",
        "pkb": "1:19:-8.07;1:20:-5.45;1:21:-3.51",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-OH-Estradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (17 beta)-estra-1,3,5(10)-triene-2,3,17-triol; 2-Hydroxyestradiol; 2-Hydroxyestradiol-17beta; 2-OH-Estradiol; 2-hydroxyestradiol; 2-hydroxyestradiol-17 alpha; 2-hydroxyestradiol-17 beta",
            "AlgaGEM: S_2_45_Hydroxyestradiol_45_17beta_c",
            "AraGEM: S_2_45_Hydroxyestradiol_45_17beta_c",
            "KEGG: C05301",
            "Maize_C4GEM: S_2_45_Hydroxyestradiol_45_17beta_c",
            "MetaCyc: 2-HYDROXY-ESTRADIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.02,
        "deltagerr": 4.36,
        "formula": "C18H24O3",
        "id": "cpd03146",
        "inchikey": "DILDHNKDVHLEQB-XSSYPUMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "2-OH-Estradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38;1:20:9.67;1:21:13.07",
        "pkb": "1:14:-0.88;1:20:-6.26;1:21:-6.25",
        "smiles": "C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxyestradiol-17beta",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxy-17beta-estradiol; 2-Methoxyestradiol-17beta",
            "AlgaGEM: S_2_45_Methoxyestradiol_45_17beta_c",
            "AraGEM: S_2_45_Methoxyestradiol_45_17beta_c",
            "KEGG: C05302",
            "Maize_C4GEM: S_2_45_Methoxyestradiol_45_17beta_c",
            "iRS1563: M_C05302_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.37,
        "deltagerr": 4.37,
        "formula": "C19H26O3",
        "id": "cpd03147",
        "inchikey": "CQOQDQWUFQDJMK-SSTWWWIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "2-Methoxyestradiol-17beta",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38;1:21:10.29",
        "pkb": "1:19:-4.88;1:20:-0.88;1:21:-5.07",
        "smiles": "COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophyll a; chlorophyll a; chlorophyll a (phytol)",
            "AraCyc: CHLOROPHYLL-A",
            "BiGG: cholphya",
            "BrachyCyc: CHLOROPHYLL-A",
            "KEGG: C05306",
            "MetaCyc: CHLOROPHYLL-A"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H73MgN4O5",
        "id": "cpd03148",
        "inchikey": "ATNHDLDRLWWWCB-LSVJULLFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.0,
        "name": "Chlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.65",
        "pkb": "1:12:4.74;1:17:-8.40;1:22:-7.44;1:31:3.11;1:42:-6.83",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C(=O)OC)C5=O)C(CC)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophyll b",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophyll b; chlorophyll b",
            "AraCyc: CHLOROPHYLL-B",
            "BiGG: chlb",
            "BrachyCyc: CHLOROPHYLL-B",
            "KEGG: C05307",
            "MetaCyc: CHLOROPHYLL-B"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H71MgN4O6",
        "id": "cpd03149",
        "inchikey": "NSMUHPMZFPKNMZ-IOBBVUIDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 905.0,
        "name": "Chlorophyll b",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.65",
        "pkb": "1:12:4.73;1:17:-8.63;1:22:-7.39;1:31:2.21;1:42:-6.82;1:47:-8.08",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C(=O)OC)C5=O)C(CC)=C1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linaloyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Linaloyl diphosphate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O7P2",
        "id": "cpd03150",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Linaloyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3hph5mb",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid; 3-Hexaprenyl-4-hydroxy-5-methoxybenzoate; 3-hexaprenyl-4-hydroxy-5-methoxybenzoate; 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate; 3-methoxy-4-hydroxy-5-hexaprenylbenzoate",
            "AraCyc: 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE",
            "BiGG: 3hph5mb",
            "BrachyCyc: 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE",
            "KEGG: C05313",
            "MetaCyc: 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 547.16,
        "deltagerr": 3.79,
        "formula": "C38H55O4",
        "id": "cpd03151",
        "inchikey": "YSZSVGFMAJXGMQ-FRICUITQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "3-Hexaprenyl-4-hydroxy-5-methoxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:9.95;1:41:4.12",
        "pkb": "1:35:-5.25;1:38:-4.90",
        "smiles": "COc1cc(C(=O)[O-])cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline; N-Methyl-(R,S)-tetrahydrobenzylisoquinoline; N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline; N-methyl-(R,S)-tetrahydrobenzylisoquinoline; N-methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline",
            "KEGG: C05314",
            "MetaCyc: N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 264.26,
        "deltagerr": 2.22,
        "formula": "C17H20N",
        "id": "cpd03152",
        "inchikey": "VKRKVLLLTIHDEF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:9.32",
        "smiles": "C[NH+]1CCc2ccccc2C1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium; 5,6-dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium; Palmatine; palmatine",
            "KEGG: C05315",
            "MetaCyc: PALMATINE",
            "PlantCyc: PALMATINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 9.0,
        "deltagerr": 3.71,
        "formula": "C21H22NO4",
        "id": "cpd03153",
        "inchikey": "QUCQEUCGKKTEBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Palmatine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-4.31;1:19:-4.78;1:22:-5.18;1:24:-5.64",
        "smiles": "COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydromacarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: 13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3- dioxolo[4,5-i]phenanthridine; 13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine; Dihydromacarpine; dihydromacarpine",
            "KEGG: C05316",
            "MetaCyc: DIHYDROMACARPINE",
            "PlantCyc: DIHYDROMACARPINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.57,
        "deltagerr": 5.3,
        "formula": "C22H19NO6",
        "id": "cpd03154",
        "inchikey": "RTVFIUBAXAZKSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Dihydromacarpine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:2.72;1:12:-4.98;1:20:-5.77;1:21:-6.12;1:25:-5.41;1:27:-6.48;1:28:-6.91",
        "smiles": "COc1cc2c(c3c1-c1cc(OC)c4cc5c(cc4c1N(C)C3)OCO5)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nororientaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-[(4-hydroxy-3-methoxy-phenyl)methyl]-6-methoxy-1,2,3,4- tetrahydroisoquinolin-7-ol; Nororientaline; nororientaline",
            "KEGG: C05317",
            "MetaCyc: NORORIENTALINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.08,
        "deltagerr": 2.95,
        "formula": "C18H22NO4",
        "id": "cpd03155",
        "inchikey": "WQTCGADWPORGNB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Nororientaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.88;1:22:10.48",
        "pkb": "1:8:8.63;1:13:-5.08;1:14:-5.41;1:21:-4.80;1:22:-5.07",
        "smiles": "COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc32)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine; cis-N-methyl-(S)-7,8,13,14-tetrahydroprotoberberine",
            "KEGG: C05318",
            "MetaCyc: CIS-N-METHYL-S-781314-TETRAHYDROPRO"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20N",
        "id": "cpd03156",
        "inchikey": "YXEKXCPIKGSIDD-OALUTQOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salutaridinol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S)-salutaridinol 7-O-acetate; 7-O-Acetylsalutaridinol; 7-O-acetylsalutaridinol; Salutaridinol acetate",
            "AraCyc: 7-O-ACETYLSALUTARIDINOL",
            "KEGG: C05322",
            "MetaCyc: 7-O-ACETYLSALUTARIDINOL",
            "PlantCyc: 7-O-ACETYLSALUTARIDINOL",
            "PoplarCyc: 7-O-ACETYLSALUTARIDINOL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO5",
        "id": "cpd03157",
        "inchikey": "DNOMLUPMYHAJIY-KUDFPVQQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Salutaridinol acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.75",
        "pkb": "1:15:-5.17;1:16:8.21;1:18:-4.78;1:20:-5.39;1:27:-7.07",
        "smiles": "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicotianamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S,S,S)-nicotianamine; L-nicotianamine; NA; Nicotianamine; nicotianamine",
            "AraCyc: CPD-463",
            "BrachyCyc: CPD-463",
            "CornCyc: CPD-463",
            "KEGG: C05324",
            "MetaCyc: CPD-463"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.4,
        "deltagerr": 1.8,
        "formula": "C12H20N3O6",
        "id": "cpd03158",
        "inchikey": "KRGPXXHMOXVMMM-CIUDSAMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Nicotianamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.64;1:13:2.24;1:20:1.05",
        "pkb": "1:1:5.97;1:6:10.22;1:15:8.02",
        "smiles": "[NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-2-Amino-hexano-6-lactam",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Aminohexano-6-lactam; (R)-2-aminohexano-6-lactam; D-2-Amino-hexano-6-lactam; D-2-Aminohexano-6-lactam; D-2-amino-hexano-6-lactam",
            "KEGG: C05328",
            "MetaCyc: D-2-AMINO-HEXANO-6-LACTAM"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 92.76,
        "deltagerr": 1.07,
        "formula": "C6H13N2O",
        "id": "cpd03159",
        "inchikey": "BOWUOGIPSRVRSJ-RXMQYKEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "D-2-Amino-hexano-6-lactam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.64",
        "pkb": "1:4:8.44;1:6:-3.79",
        "smiles": "[NH3+][C@@H]1CCCCNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peamn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylethylamine; 2-phenylethylamine; Phenethylamine; Phenylethylamine; beta-Phenylethylamine; beta-phenylethylamine; phenethylamine; phenylethylamine",
            "AraCyc: PHENYLETHYLAMINE",
            "BiGG: peamn",
            "BrachyCyc: PHENYLETHYLAMINE",
            "KEGG: C05332",
            "MetaCyc: PHENYLETHYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 143.16,
        "deltagerr": 0.68,
        "formula": "C8H12N",
        "id": "cpd03161",
        "inchikey": "BHHGXPLMPWCGHP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Phenethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:9.79",
        "smiles": "[NH3+]CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosakuranetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Methoxy-5,7-dihydroxyflavonone; 4'-Methylnaringenin; 4'-methoxy-5,7-dihydroxy flavanone; Isosakuranetin; isosakuranetin; ponciretin",
            "KEGG: C05334",
            "MetaCyc: CPD-7080",
            "PlantCyc: CPD-7080",
            "SoyCyc: CPD-7080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.23,
        "deltagerr": 2.4,
        "formula": "C16H14O5",
        "id": "cpd03162",
        "inchikey": "HMUJXQRRKBLVOO-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Isosakuranetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.99;1:10:9.51;1:14:7.87",
        "pkb": "1:5:-5.19;1:8:-7.89;1:10:-5.06;1:14:-6.38;1:20:-4.58",
        "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selmeth",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Selenomethionine; L-selenomethionine; SeMet; Selenomethionine; selenium L-methionine; selenium methionine; seleno-L-methionine; selenomethionine",
            "AraCyc: SELENOMETHIONINE",
            "BiGG: selmeth",
            "CornCyc: SELENOMETHIONINE",
            "KEGG: C05335",
            "MetaCyc: SELENOMETHIONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO2Se",
        "id": "cpd03163",
        "inchikey": "RJFAYQIBOAGBLC-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Selenomethionine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.56",
        "pkb": "1:7:9.50",
        "smiles": "C[Se]CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chenodeoxycholoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA; 3alpha,7alpha-dihydroxy-5beta-cholanoyl-CoA; Chenodeoxycholoyl-CoA; chenodeoxychololyl-CoA; chenodeoxycholoyl-CoA",
            "AlgaGEM: S_Chenodeoxycholoyl_45_CoA_c",
            "AraGEM: S_Chenodeoxycholoyl_45_CoA_c",
            "BiGG: dgcholcoa",
            "KEGG: C05337",
            "MetaCyc: CPD-10556"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -825.23,
        "deltagerr": 8.06,
        "formula": "C45H70N7O19P3S",
        "id": "cpd03164",
        "inchikey": "IIWDDMINEZBCTG-RUAADODMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1138.0,
        "name": "Chenodeoxycholoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hphaccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphenylacetyl-CoA; 4-hydroxyphenylacetyl-CoA",
            "AlgaGEM: S_4_45_Hydroxyphenylacetyl_45_CoA_c",
            "BiGG: hphaccoa",
            "EcoCyc: 4-HYDROXYPHENYLACETYL-COA",
            "KEGG: C05338",
            "MetaCyc: 4-HYDROXYPHENYLACETYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -416.47,
        "deltagerr": 2.01,
        "formula": "C29H38N7O18P3S",
        "id": "cpd03165",
        "inchikey": "GPCAQTOAAYEBGJ-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 898.0,
        "name": "4-Hydroxyphenylacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:58:9.50",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46;1:58:-5.96",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyopophosphite; Hypophosphorous acid; Phosphinate; Phosphinic acid; hypophosphite; phosphinate",
            "EcoCyc: CPD-27",
            "KEGG: C05339",
            "MetaCyc: CPD-27"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2P",
        "id": "cpd03166",
        "inchikey": "GQZXNSPRSGFJLY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 65.0,
        "name": "Phosphinate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:2.55",
        "pkb": "",
        "smiles": "O=[PH2][O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Alanyl-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Alanyl-L-arginine",
            "KEGG: C05340"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 96.74,
        "deltagerr": 1.5,
        "formula": "C9H20N5O3",
        "id": "cpd03167",
        "inchikey": "DLRGFJGVZXSSTP-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "beta-Alanyl-L-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.38;1:15:3.66",
        "pkb": "1:1:9.10;1:10:-0.76;1:16:12.14;1:17:-2.43",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)CC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Alanyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Alanyl-L-lysine",
            "KEGG: C05341"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.42,
        "deltagerr": 0.97,
        "formula": "C9H20N3O3",
        "id": "cpd03168",
        "inchikey": "PLDCWKCPEXNWJH-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "beta-Alanyl-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.56;1:15:3.86",
        "pkb": "1:1:9.09;1:11:10.24;1:12:-2.41",
        "smiles": "[NH3+]CCCC[C@H](NC(=O)CC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psicofuranin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-D-psicofuranosyl-6-aminopurine; Angustmycin C; Psicofuranin; Psicofuranine; angustmycin C; psicofuranine",
            "EcoCyc: CPD0-1033",
            "KEGG: C05342",
            "MetaCyc: CPD0-1033",
            "PlantCyc: CPD0-1033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.9,
        "deltagerr": 3.04,
        "formula": "C11H15N5O5",
        "id": "cpd03169",
        "inchikey": "BNZYRKVSCLSXSJ-FCKMSMMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Psicofuranin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.28;1:11:14.10;1:16:13.54;1:19:14.82;1:21:18.54",
        "pkb": "1:10:-3.94;1:11:-3.35;1:13:-7.50;1:14:-1.10;1:16:-3.67;1:19:-2.98;1:20:3.90;1:21:-6.39",
        "smiles": "Nc1ncnc2c1ncn2[C@@]1(CO)O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-4-Hydroxymandelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4-Hydroxymandelate; (R)-4-hydroxymandelate; D-4-hydroxymandelate; D-p-hydroxymandelate",
            "KEGG: C05343",
            "MetaCyc: CPD-105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.61,
        "deltagerr": 0.64,
        "formula": "C8H7O4",
        "id": "cpd03170",
        "inchikey": "YHXHKYRQLYQUIH-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "(R)-4-Hydroxymandelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.71;1:8:3.30;1:12:9.48",
        "pkb": "1:4:-4.11;1:12:-5.96",
        "smiles": "O=C([O-])[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-4-oxo-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-4-dehydro-6-deoxy-L-mannose; GDP-4-oxo-6-deoxy-L-mannose; GDP-4-oxo-L-rhamnose",
            "KEGG: C05344"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -630.29,
        "deltagerr": 3.58,
        "formula": "C16H21N5O15P2",
        "id": "cpd03171",
        "inchikey": "PNHLMHWWFOPQLK-CCAKUQLUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "GDP-4-oxo-L-rhamnose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.32;1:15:10.15;1:19:14.07;1:23:3.18;1:27:1.74;1:33:12.52;1:36:11.83",
        "pkb": "1:6:-0.36;1:14:-3.85;1:19:-3.67;1:33:-4.01;1:36:-4.02",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ciprofloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid; 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid; 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid; Cipro; Ciprofloxacin; Ciproxan; ciprofloxacin",
            "KEGG: C05349",
            "MetaCyc: CPD-12843",
            "iRR1083: cpfxn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.97,
        "deltagerr": 2.8,
        "formula": "C17H18FN3O3",
        "id": "cpd03173",
        "inchikey": "MYSWGUAQZAJSOK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Ciprofloxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:5.56",
        "pkb": "1:7:-0.22;1:11:-7.58;1:14:8.77",
        "smiles": "O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-enol-phenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoate; (4-hydroxyphenyl)-enolpyruvate; 2-Hydroxy-3-(4-hydroxyphenyl)propenoate; 4-Hydroxy-enol-phenylpyruvate",
            "AlgaGEM: S_2_45_Hydroxy_45_3_45__40_4_45_hydroxyphenyl_41_propenoate_c",
            "JP_Creinhardtii_MSB: M_2h34hppr_c",
            "KEGG: C05350",
            "MetaCyc: CPD-21004"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.27,
        "deltagerr": 0.7,
        "formula": "C9H7O4",
        "id": "cpd03174",
        "inchikey": "GQYBCIHRWMPOOF-YVMONPNESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "4-Hydroxy-enol-phenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.31;1:11:2.97;1:13:11.96",
        "pkb": "1:7:-5.97;1:13:-6.22",
        "smiles": "O=C([O-])/C(O)=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TES",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid; N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid; TES",
            "KEGG: C05353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -227.08,
        "deltagerr": 1.33,
        "formula": "C6H15NO6S",
        "id": "cpd03175",
        "inchikey": "JOCBASBOOFNAJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "TES",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.16;1:8:14.73;1:11:-1.53;1:14:15.30",
        "pkb": "1:2:8.06;1:7:-2.96;1:8:-2.96;1:14:-2.96",
        "smiles": "O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5(S)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6E,8Z,11Z,14Z)-5-Hydroperoxyicosa-6,8,11,14-tetraenoate; (5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate; (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate; (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid; 5(S)-HPETE; 5(S)-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid",
            "AlgaGEM: S_5_40_S_41__45_HPETE_c",
            "AraGEM: S_5_40_S_41__45_HPETE_c",
            "BiGG: 5HPET",
            "KEGG: C05356",
            "Maize_C4GEM: S_5_40_S_41__45_HPETE_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd03176",
        "inchikey": "JNUUNUQHXIOFDA-JGKLHWIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "5(S)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.71;1:13:4.39",
        "pkb": "1:4:-5.09;1:7:-4.24",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrazine; hydrazine",
            "EcoCyc: HYDRAZINE",
            "KEGG: C05361",
            "MetaCyc: HYDRAZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.53,
        "deltagerr": 0.71,
        "formula": "H4N2",
        "id": "cpd03177",
        "inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 33.0,
        "name": "Hydrazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:5.40;1:2:3.71",
        "smiles": "NN",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-2-oxo-3-hexenedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate; 2-oxo-4-carboxy-3-hexenedioate; 4-Carboxy-2-oxo-3-hexenedioate; 4-carboxy-2-oxo-3-hexenedioate",
            "KEGG: C05364",
            "MetaCyc: CPD-186"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -220.56,
        "deltagerr": 0.68,
        "formula": "C7H3O7",
        "id": "cpd03178",
        "inchikey": "POTZSFVTPSBXLW-IWQZZHSRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-Carboxy-2-oxo-3-hexenedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.75;1:10:2.00;1:13:2.71",
        "pkb": "",
        "smiles": "O=C([O-])C/C(=C/C(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calyculin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Calyculin A",
            "KEGG: C05370"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -436.37,
        "deltagerr": 7.56,
        "formula": "C50H80N4O15P",
        "id": "cpd03179",
        "inchikey": "FKAWLXNLHHIHLA-LAKOURGTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1008.0,
        "name": "Calyculin A",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.63;1:16:13.93;1:17:12.13;1:34:14.93;1:44:1.15;1:45:6.17;1:63:14.46",
        "pkb": "1:13:8.22;1:16:-3.54;1:17:-4.04;1:34:-2.93;1:63:-2.99",
        "smiles": "COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)OC([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\\C#N)OC)[C@H](OP(=O)([O-])[O-])C3(C)C)co1)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Microcystin-LR",
        "abstract_compound": null,
        "aliases": [
            "Name: Microcystin LR; Microcystin-LR",
            "KEGG: C05371"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 472.78,
        "deltagerr": 10.21,
        "formula": "C49H73N10O12",
        "id": "cpd03180",
        "inchikey": "ZYZCGGRZINLQBL-GWRQVWKTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 993.0,
        "name": "Microcystin-LR",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:12.70;1:43:3.66;1:46:13.44;1:49:12.22;1:52:14.04;1:70:3.03",
        "pkb": "1:33:-1.01;1:35:11.69",
        "smiles": "C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)[O-])[C@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)[O-])CCC(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tautomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tautomycin",
            "KEGG: C05372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -386.67,
        "deltagerr": 4.43,
        "formula": "C41H66O13",
        "id": "cpd03181",
        "inchikey": "RFCWHQNNCOJYTR-IRCAEPKSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "Tautomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:14.90;1:26:19.79;1:30:19.19;1:34:13.63;1:47:14.18",
        "pkb": "1:2:-4.99;1:3:-4.34;1:25:-2.89;1:34:-3.26;1:36:-3.81;1:47:-3.24",
        "smiles": "CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosamine 4-sulfate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO9S",
        "id": "cpd03182",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetyl-D-glucosamine 4-sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2-Hydroxy-2-hydropyrone-4,6-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate; 2-hydroxy-4-carboxymuconate semialdehyde hemiacetal; 6-hydroxy-6H-pyran-2,4-dicarboxylate",
            "KEGG: C05375",
            "MetaCyc: CPD-2542"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -172.02,
        "deltagerr": 1.5,
        "formula": "C7H4O6",
        "id": "cpd03183",
        "inchikey": "MLOJGZHQNWCBAC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "2-Hydroxy-2-hydropyrone-4,6-dicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.03;1:9:2.78;1:12:3.63",
        "pkb": "1:6:-5.18;1:7:-4.14",
        "smiles": "O=C([O-])C1=CC(O)OC(C(=O)[O-])=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biochanin A-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Biochanin A 7-O-beta-D-glucoside; Biochanin A-beta-D-glucoside; Sissotrin; biochanin A 7-O-beta-D-glucoside; biochanin A-7-O-glucoside",
            "AraCyc: CPD-4563",
            "CornCyc: CPD-4563",
            "KEGG: C05376",
            "MetaCyc: CPD-4563",
            "PlantCyc: CPD-4563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -251.87,
        "deltagerr": 3.16,
        "formula": "C22H22O10",
        "id": "cpd03184",
        "inchikey": "LFEUICHQZGNOHD-RECXWPGBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Biochanin A-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.28;1:29:13.20;1:30:14.42;1:31:12.20;1:32:15.03",
        "pkb": "1:18:-4.84;1:20:-6.43;1:21:-5.49;1:23:-4.19;1:29:-3.65;1:30:-3.68;1:31:-3.95;1:32:-2.98",
        "smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mndn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1,4-naphthoquinone; 2-methyl-1,4-naphthalenedione; 2-methyl-1,4-naphthoquinone; 2-methylnaphthoquinone; Menadione; Vitamin K3; menadione; vitamin K3",
            "AraCyc: CPD-3766",
            "BiGG: mndn",
            "CornCyc: CPD-3766",
            "KEGG: C05377",
            "MetaCyc: CPD-3766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.58,
        "deltagerr": 2.09,
        "formula": "C11H8O2",
        "id": "cpd03185",
        "inchikey": "MJVAVZPDRWSRRC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Menadione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-9.10;1:11:-7.16",
        "smiles": "CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxasucc",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxalosuccinate; Oxalosuccinic acid; oxalo-succ; oxalosuccinate",
            "AraCyc: OXALO-SUCCINATE",
            "BrachyCyc: OXALO-SUCCINATE",
            "ChlamyCyc: OXALO-SUCCINATE",
            "KEGG: C05379",
            "MetaCyc: OXALO-SUCCINATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -239.73,
        "deltagerr": 0.56,
        "formula": "C6H3O7",
        "id": "cpd03187",
        "inchikey": "UFSCUAXLTRFIDC-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Oxalosuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.03;1:7:2.38;1:8:4.99;1:11:3.44",
        "pkb": "1:12:-9.96",
        "smiles": "O=C([O-])CC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicotinurate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicotinurate; Nicotinuric acid; Nicotinylglycine",
            "KEGG: C05380"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.26,
        "deltagerr": 0.84,
        "formula": "C8H7N2O3",
        "id": "cpd03188",
        "inchikey": "ZBSGKPYXQINNGF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Nicotinurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.92;1:11:2.94",
        "pkb": "1:5:3.73;1:13:-2.89",
        "smiles": "O=C([O-])CNC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carboxy-1-hydroxypropyl-ThPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carboxy-1-hydroxypropyl-ThPP",
            "AlgaGEM: S_3_45_Carboxy_45_1_45_hydroxypropyl_45_ThPP_m",
            "AraGEM: S_3_45_Carboxy_45_1_45_hydroxypropyl_45_ThPP_m",
            "KEGG: C05381",
            "Maize_C4GEM: S_3_45_Carboxy_45_1_45_hydroxypropyl_45_ThPP_m",
            "iRS1563: M_C05381_m"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -481.36,
        "deltagerr": 2.82,
        "formula": "C16H22N4O10P2S",
        "id": "cpd03189",
        "inchikey": "ZWUKRGPVMMTMAF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "3-Carboxy-1-hydroxypropyl-ThPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.34;1:17:19.80;1:24:2.12;1:26:7.48;1:27:1.77;1:33:3.88",
        "pkb": "1:11:-3.98;1:16:-1.15;1:17:-6.05;1:18:6.48",
        "smiles": "Cc1ncc(C[n+]2c(C(O)CCC(=O)[O-])sc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glcur1p",
        "abstract_compound": null,
        "aliases": [
            "BiGG: glcur1p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9O10P",
        "id": "cpd03191",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "D-Glucuronate 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "GDP-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-L-mannose; GDP-L-rhamnose",
            "KEGG: C05386"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -636.85,
        "deltagerr": 3.68,
        "formula": "C16H23N5O15P2",
        "id": "cpd03192",
        "inchikey": "LQEBEXMHBLQMDB-CUMUYSSISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "GDP-L-rhamnose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.59;1:15:10.15;1:19:13.99;1:23:3.18;1:27:1.73;1:33:12.03;1:36:14.82;1:38:13.26",
        "pkb": "1:14:-3.85;1:19:-3.67;1:33:-3.96;1:36:-3.68;1:38:-3.61",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Keto-beta-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Keto-beta-D-galactose; 3-dehydro-beta-D-galactose; 3-keto-beta-D-galactose",
            "AraCyc: CPD-1242",
            "BrachyCyc: CPD-1242",
            "ChlamyCyc: CPD-1242",
            "KEGG: C05394",
            "MetaCyc: CPD-1242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.26,
        "deltagerr": 0.41,
        "formula": "C6H10O6",
        "id": "cpd03193",
        "inchikey": "APIQNBNBIICCON-FKMSRSAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "3-Keto-beta-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.16;1:8:14.69;1:11:11.06;1:12:12.85",
        "pkb": "1:3:-4.40;1:6:-4.00;1:8:-2.99;1:10:-8.73;1:11:-4.43;1:12:-4.29",
        "smiles": "O=C1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lac6p",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-15973; Lactose 6-phosphate; Lactose-6-phosphate; alpha-lactose 6'-phosphate; lactose 6-phosphate",
            "AlgaGEM: S_Lactose_32_6_45_phosphate_c",
            "BiGG: lac6p",
            "KEGG: C05396; G10517",
            "MetaCyc: CPD-15973; LACTOSE-6P",
            "PoplarCyc: LACTOSE-6P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd03194",
        "inchikey": "ITPHOIFCAFNCLL-QKKXKWKRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Lactose-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.35;1:14:12.81;1:15:11.25;1:18:12.18;1:21:14.20;1:22:14.87;1:25:1.22;1:26:6.25",
        "pkb": "1:9:-3.69;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melt",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-alpha-D-Galactosyl-D-glucitol; Melibiitol",
            "AlgaGEM: S_Melibiitol_c",
            "AraGEM: S_Melibiitol_c",
            "BiGG: melt",
            "JP_Creinhardtii_MSB: M_melt_h",
            "KEGG: C05399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -383.92,
        "deltagerr": 1.97,
        "formula": "C12H24O11",
        "id": "cpd03195",
        "inchikey": "SERLAGPUMNYUCK-GFRRCQKTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Melibiitol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.62;1:8:14.95;1:10:14.55;1:12:12.06;1:16:15.45;1:18:13.10;1:20:14.12;1:22:13.55",
        "pkb": "1:6:-3.65;1:8:-2.98;1:10:-3.68;1:12:-3.95;1:16:-3.52;1:18:-3.64;1:20:-3.64;1:22:-3.52",
        "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epm",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-(alpha-D-Galactopyranosyl)-D-mannopyranose; Epimelibiose",
            "AlgaGEM: S_Epimelibiose_c",
            "AraGEM: S_Epimelibiose_c",
            "BiGG: epm",
            "JP_Creinhardtii_MSB: M_epm_h",
            "KEGG: C05400; G10529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.76,
        "deltagerr": 3.02,
        "formula": "C12H22O11",
        "id": "cpd03196",
        "inchikey": "DLRVVLDZNNYCBX-NNDSTVLFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Epimelibiose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.13;1:12:15.27;1:13:13.18;1:14:14.79;1:18:12.69;1:21:14.35;1:22:11.25;1:23:13.69",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.65;1:21:-3.68;1:22:-4.39;1:23:-3.94",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ggl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5- triol; 3-beta-D-Galactosyl-sn-glycerol; 3-beta-D-galactosyl-sn-glycerol; Galactosylglycerol",
            "AraCyc: 3-B-D-GALACTOSYL-SN-GLYCEROL",
            "BiGG: ggl",
            "ChlamyCyc: 3-B-D-GALACTOSYL-SN-GLYCEROL",
            "KEGG: C05401",
            "MetaCyc: 3-B-D-GALACTOSYL-SN-GLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.51,
        "deltagerr": 0.44,
        "formula": "C9H18O8",
        "id": "cpd03197",
        "inchikey": "NHJUPBDCSOGIKX-NTXXKDEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Galactosylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.08;1:9:14.44;1:11:12.19;1:12:14.96;1:13:15.68;1:17:13.70",
        "pkb": "1:3:-4.94;1:6:-3.65;1:9:-3.68;1:10:-4.07;1:11:-3.95;1:12:-2.98;1:13:-2.97;1:17:-3.37",
        "smiles": "OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melib",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(alpha-D-galactosido)-D-glucose; 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose; 6-O-(alpha-D-galactopyranosyl)-D-glucopyranose; 6-O-alpha-D-Galactopyranosyl-D-glucose; 6-O-alpha-D-galactopyranosyl-D-glucose; D-Gal-alpha(1->6)-D-glucose; D-Gal-alpha-1->6D-Glucose; D-Gal-alpha1->6D-Glucose; D-melibiose; D-mellibiose; Melibiose; alpha-D-Galp-(1->6)-D-Glc; melibiose",
            "AraCyc: MELIBIOSE",
            "BiGG: 6dg; melib",
            "BrachyCyc: MELIBIOSE",
            "KEGG: C05402; G00835; G01275",
            "MetaCyc: MELIBIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.48,
        "deltagerr": 0.56,
        "formula": "C12H22O11",
        "id": "cpd03198",
        "inchikey": "DLRVVLDZNNYCBX-ABXHMFFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Melibiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.13;1:12:15.27;1:13:13.18;1:14:14.79;1:18:12.69;1:21:14.35;1:22:11.25;1:23:13.69",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.65;1:21:-3.68;1:22:-4.39;1:23:-3.94",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ketolactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-dehydro-beta-D-galactosyl-beta-D-glucopyranoside; 3'-ketolactose; 3-Ketolactose",
            "AraCyc: 3-KETOLACTOSE",
            "BrachyCyc: 3-KETOLACTOSE",
            "ChlamyCyc: 3-KETOLACTOSE",
            "KEGG: C05403; G10531",
            "MetaCyc: 3-KETOLACTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -370.2,
        "deltagerr": 2.85,
        "formula": "C12H20O11",
        "id": "cpd03199",
        "inchikey": "HKKHTABTHSUDBP-GIHCHDTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "3-Ketolactose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.00;1:11:14.53;1:14:14.03;1:15:11.09;1:18:11.67;1:22:12.35;1:23:15.03",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-4.29;1:22:-4.00;1:23:-2.99",
        "smiles": "O=C1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manninotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-(alpha-D-galactopyranosyl)-6-O-(alpha-D-galactopyranosyl)-D-glucopyranose; D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose; D-Gal-alpha(1->6)-D-Gal-alpha(1->6)-D-glucose; D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose; Manninotriose; alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glc; manninotriose",
            "AlgaGEM: S_D_45_Gal_32_alpha_32_1_45__62_6D_45_Gal_32_alpha_32_1_45__62_6D_45_Glucose_c",
            "BiGG: mnt",
            "BrachyCyc: CPD-8249",
            "KEGG: C05404; G00501",
            "MetaCyc: CPD-8249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd03200",
        "inchikey": "FBJQEBRMDXPWNX-YOFXRGKYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Manninotriose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.87;1:12:14.34;1:14:12.42;1:20:11.96;1:25:14.92;1:32:13.31;1:33:11.22;1:34:13.84",
        "pkb": "1:8:-3.65;1:12:-3.68;1:14:-3.95;1:20:-3.95;1:25:-3.68;1:32:-3.68;1:33:-4.39;1:34:-3.94",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arabinono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabino-1,5-lactone; L-Arabinono-1,5-lactone",
            "KEGG: C05405",
            "MetaCyc: L-ARABINO-1-5-LACTONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.41,
        "deltagerr": 0.51,
        "formula": "C5H8O5",
        "id": "cpd03201",
        "inchikey": "XXBSUZSONOQQGK-YVZJFKFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-Arabinono-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.73;1:6:11.63;1:8:13.27",
        "pkb": "1:4:-3.72;1:6:-4.26;1:8:-3.54;1:10:-7.43",
        "smiles": "O=C1OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gulono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Gulono-1,4-lactone; Gulonolactone",
            "KEGG: C05410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.78,
        "deltagerr": 1.15,
        "formula": "C6H10O6",
        "id": "cpd03202",
        "inchikey": "SXZYCXMUPBBULW-LECHCGJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Gulono-1,4-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.62;1:8:13.93;1:11:15.54;1:12:13.17",
        "pkb": "1:6:-7.45;1:7:-4.26;1:8:-3.74;1:11:-2.97;1:12:-3.53",
        "smiles": "O=C1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Xylonate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Xylonate; L-Xylonic acid; L-xylonate; xylonate",
            "AlgaGEM: S_L_45_Xylonate_c",
            "AraGEM: S_L_45_Xylonate_c",
            "BiGG: xylnt",
            "KEGG: C05411",
            "MetaCyc: L-XYLONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.05,
        "deltagerr": 0.29,
        "formula": "C5H9O6",
        "id": "cpd03203",
        "inchikey": "QXKAIJAYHKCRRA-NUNKFHFFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-Xylonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.82;1:7:3.39;1:8:13.71;1:9:14.84;1:10:12.77",
        "pkb": "1:1:-2.97;1:8:-3.53;1:9:-3.72;1:10:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Lyxonate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lyxonate; L-Lyxonic acid",
            "AlgaGEM: S_L_45_Lyxonate_c",
            "AraGEM: S_L_45_Lyxonate_c",
            "BiGG: lyxnt",
            "KEGG: C05412",
            "Maize_C4GEM: S_L_45_Lyxonate_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -232.24,
        "deltagerr": 0.7,
        "formula": "C5H9O6",
        "id": "cpd03204",
        "inchikey": "QXKAIJAYHKCRRA-PZGQECOJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-Lyxonate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.82;1:7:3.39;1:8:13.71;1:9:14.84;1:10:12.77",
        "pkb": "1:1:-2.97;1:8:-3.53;1:9:-3.72;1:10:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytoene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,7',8,8',11,11',12,12'-octahydro-psi,psi-caro; Phytoene; all-trans-Phytoene; all-trans-phytoene",
            "AraCyc: PHYTOENE",
            "BrachyCyc: PHYTOENE",
            "ChlamyCyc: PHYTOENE",
            "KEGG: C05413",
            "MetaCyc: PHYTOENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 844.55,
        "deltagerr": 4.78,
        "formula": "C40H64",
        "id": "cpd03205",
        "inchikey": "YVLPJIGOMTXXLP-KEKOKYSKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "Phytoene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytofluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene; 7,8,11,12,7',8'-hexahydro-psi,psi-carotene; Phytofluene; all-trans phytofluene; all-trans-Phytofluene; phytofluene",
            "AraCyc: CPD-7408",
            "BrachyCyc: CPD-7408",
            "ChlamyCyc: CPD-7408",
            "KEGG: C05414",
            "MetaCyc: CPD-7408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 843.56,
        "deltagerr": 4.93,
        "formula": "C40H62",
        "id": "cpd03206",
        "inchikey": "OVSVTCFNLSGAMM-OUOOUFEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "Phytofluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Cholestene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Cholestene; Cholest-5-ene",
            "KEGG: C05416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.09,
        "deltagerr": 7.02,
        "formula": "C27H46",
        "id": "cpd03207",
        "inchikey": "DTGDZMYNKLTSKC-HKQCOZBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "5-Cholestene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6beta-Epoxy-5beta-cholestane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6beta-Epoxy-5beta-cholestane",
            "KEGG: C05417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O",
        "id": "cpd03208",
        "inchikey": "OJFSRAVBTAGBIM-NBGJRJMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "5,6beta-Epoxy-5beta-cholestane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-4.23",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CCCC[C@]5(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesterol-5beta,6beta-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-beta-epoxy-5-beta-cholestan-3-beta-ol; 5,6beta-Epoxy-5beta-cholestan-3beta-ol; 5beta,6beta-Epoxycholestan-3beta-ol; 5beta-6beta-Epoxycholestan-3beta-ol; Cholesterol-5beta,6beta-epoxide",
            "KEGG: C05418",
            "MetaCyc: CPD-8897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O2",
        "id": "cpd03209",
        "inchikey": "PRYIJAGAEJZDBO-DTLXENBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Cholesterol-5beta,6beta-epoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.16",
        "pkb": "1:4:-4.23;1:14:-2.73",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesterol-5alpha,6beta-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha,6beta-Epoxycholestan-3beta-ol; Cholesterol-5alpha,6beta-epoxide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O2",
        "id": "cpd03210",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Cholesterol-5alpha,6beta-epoxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "15-cis-Phytoene",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-cis-Phytoene; 15-cis-phytoene",
            "AraCyc: CPD-12321",
            "CornCyc: CPD-12321",
            "KEGG: C05421",
            "MaizeCyc: CPD-12321",
            "MetaCyc: CPD-12321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 844.55,
        "deltagerr": 4.78,
        "formula": "C40H64",
        "id": "cpd03211",
        "inchikey": "YVLPJIGOMTXXLP-BHLJUDRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "15-cis-Phytoene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\\C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,5alpha,6beta-Cholestanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,5alpha,6beta-Cholestanetriol; Cholestane-3beta-5alpha,6beta-triol; cholestane-3-beta-5-alpha,6-beta-triol",
            "KEGG: C05425",
            "MetaCyc: CPD-8896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.64,
        "deltagerr": 9.64,
        "formula": "C27H48O3",
        "id": "cpd03213",
        "inchikey": "YMMFNKXZULYSOQ-RUXQDQFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "3beta,5alpha,6beta-Cholestanetriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.29;1:20:14.72;1:23:15.42",
        "pkb": "1:15:-3.50;1:20:-3.25;1:23:-2.73",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phytyl diphosphate; phytyl diphosphate; phytyl pyrophosphate; phytyl-PP",
            "AraCyc: PHYTYL-PYROPHOSPHATE",
            "BiGG: phdp",
            "BrachyCyc: PHYTYL-PYROPHOSPHATE",
            "KEGG: C05427",
            "MetaCyc: PHYTYL-PYROPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -23.47,
        "deltagerr": 1.76,
        "formula": "C20H40O7P2",
        "id": "cpd03214",
        "inchikey": "ITPLBNCCPZSWEU-PYDDKJGSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "Phytyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:1.77;1:25:7.42;1:28:3.20",
        "pkb": "",
        "smiles": "C/C(=C\\COP(=O)([O-])OP(=O)([O-])O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "zeta-Carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-zeta-Carotene; all-trans-zeta-carotene",
            "AraCyc: CPD1F-98",
            "BiGG: zcarote",
            "BrachyCyc: CPD1F-98",
            "KEGG: C05430",
            "MetaCyc: CPD1F-98"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 842.58,
        "deltagerr": 5.09,
        "formula": "C40H60",
        "id": "cpd03215",
        "inchikey": "BIWLELKAFXRPDE-WTXAYMOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "zeta-Carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neurosporene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydro-psi,psi-carotene; Neurosporene; all-trans neurosporene; all-trans-Neurosporene; neurosporene",
            "AraCyc: NEUROSPORENE",
            "BiGG: neuspn",
            "BrachyCyc: NEUROSPORENE",
            "KEGG: C05431",
            "MetaCyc: NEUROSPORENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 841.59,
        "deltagerr": 5.26,
        "formula": "C40H58",
        "id": "cpd03216",
        "inchikey": "ATCICVFRSJQYDV-XILUKMICSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "Neurosporene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycopene",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycopene; all-trans-Lycopene; all-trans-lycopene; psi,psi-carotene",
            "AraCyc: CPD1F-114",
            "BiGG: lycop",
            "BrachyCyc: CPD1F-114",
            "KEGG: C05432",
            "MetaCyc: CPD1F-114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 840.6,
        "deltagerr": 5.45,
        "formula": "C40H56",
        "id": "cpd03217",
        "inchikey": "OAIJSZIZWZSQBC-GYZMGTAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "Lycopene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Carotene; alpha-carotene; beta,epsilon-carotene",
            "AraCyc: CPD1F-118",
            "BiGG: acaro",
            "ChlamyCyc: CPD1F-118",
            "KEGG: C05433",
            "MetaCyc: CPD1F-118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 777.66,
        "deltagerr": 5.29,
        "formula": "C40H56",
        "id": "cpd03218",
        "inchikey": "ANVAOWXLWRTKGA-NTXLUARGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "alpha-Carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Zeacarotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7',8'-dihydro-beta,psi-carotene; 7',8'-dihydro-gamma-carotene; beta-Zeacarotene; beta-zeacarotene",
            "AraCyc: CPD-7419",
            "ChlamyCyc: CPD-7419",
            "CornCyc: CPD-7419",
            "KEGG: C05434",
            "MetaCyc: CPD-7419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 807.05,
        "deltagerr": 4.91,
        "formula": "C40H58",
        "id": "cpd03219",
        "inchikey": "MICBIPJWKDDGNL-FILYMEKXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "beta-Zeacarotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta,psi-carotene; gamma-Carotene; gamma-carotene",
            "AraCyc: CPD1F-126",
            "BiGG: gcarote",
            "ChlamyCyc: CPD1F-126",
            "KEGG: C05435",
            "MetaCyc: CPD1F-126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 806.06,
        "deltagerr": 5.08,
        "formula": "C40H56",
        "id": "cpd03220",
        "inchikey": "HRQKOYFGHJYEFS-BXOLYSJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "gamma-Carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "zymst",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Cholesta-8,24-dien-3beta-ol; Zymosterol; delta8, 24-cholestadien-3beta-ol; delta8,24-Cholestadien-3beta-ol; zymosterol",
            "AraCyc: ZYMOSTEROL",
            "BiGG: zymst",
            "BrachyCyc: ZYMOSTEROL",
            "KEGG: C05437",
            "MetaCyc: ZYMOSTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.19,
        "deltagerr": 6.93,
        "formula": "C27H44O",
        "id": "cpd03221",
        "inchikey": "CGSJXLIKVBJVRY-XTGBIJOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Zymosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.36",
        "pkb": "1:25:-1.33",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Cholesta-7,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Cholesta-7,24-dien-3beta-ol; 5alpha-cholesta-7,24-dien-3beta-ol",
            "AraCyc: 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL",
            "BiGG: chlstol",
            "BrachyCyc: 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL",
            "KEGG: C05439",
            "MetaCyc: 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.37,
        "deltagerr": 6.91,
        "formula": "C27H44O",
        "id": "cpd03222",
        "inchikey": "PKEPPDGGTSZLBL-SKCNUYALSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "5alpha-Cholesta-7,24-dien-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.36",
        "pkb": "1:25:-1.33",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ergtetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,22,24(28)-Ergostatetraenol; 5,7,22,24(28)-ergostatetraenol; Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol; Ergosta-5,7,22,24(28)-tetraen-3beta-ol; Ergosta-5,7,22,24,(28)-tetraen-3beta-ol; ergosta-5,7,22,23(28)-tetraen-3-beta-ol; ergosta-5,7,22,24(24(1))-tetraen-3-beta-ol; ergosta-5,7,22,24(28)-tetraen-3-beta-ol",
            "BiGG: ergtetrol",
            "BrachyCyc: 57222428-ERGOSTATETRAENOL",
            "ChlamyCyc: 57222428-ERGOSTATETRAENOL",
            "KEGG: C05440",
            "MetaCyc: 57222428-ERGOSTATETRAENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.62,
        "deltagerr": 6.89,
        "formula": "C28H42O",
        "id": "cpd03223",
        "inchikey": "SQFQJKZSFOZDJY-CVGLIYDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "5,7,22,24(28)-Ergostatetraenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.27",
        "pkb": "1:26:-1.37",
        "smiles": "C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin D2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ergocalciferol; Vitamin D2; ergocalciferol; vitamin D2",
            "BiGG: vitd2",
            "KEGG: C05441",
            "MetaCyc: VITAMIN_D2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 134.05,
        "deltagerr": 7.57,
        "formula": "C28H44O",
        "id": "cpd03224",
        "inchikey": "MECHNRXZTMCUDQ-DAZNFBTHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Vitamin D2",
        "notes": [
            "GC"
        ],
        "pka": "1:29:18.38",
        "pkb": "1:29:-1.32",
        "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/[C@H](C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stigmasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Stigmasterol; stigmasterol",
            "AraCyc: CPD-4162",
            "BrachyCyc: CPD-4162",
            "ChlamyCyc: CPD-4162",
            "KEGG: C05442",
            "MetaCyc: CPD-4162"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.36,
        "deltagerr": 6.93,
        "formula": "C29H48O",
        "id": "cpd03225",
        "inchikey": "HCXVJBMSMIARIN-PHZDYDNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Stigmasterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20",
        "pkb": "1:25:-1.40",
        "smiles": "CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin D3",
        "abstract_compound": null,
        "aliases": [
            "Name: Calciol; Cholecalciferol; Vitamin D3; calciol; cholecalciferol; vitamin D3",
            "BiGG: vitd3",
            "JP_Creinhardtii_MSB: M_vitd3_c",
            "KEGG: C05443",
            "MetaCyc: VITAMIN_D3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.88,
        "deltagerr": 7.52,
        "formula": "C27H44O",
        "id": "cpd03226",
        "inchikey": "QYSXJUFSXHHAJI-FVUVGDFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Vitamin D3",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.38",
        "pkb": "1:28:-1.32",
        "smiles": "C=C1CC[C@H](O)C/C1=C\\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Cholestane-3alpha,7alpha,26-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,26-Trihydroxy-5beta-cholestane; 5beta-Cholestane-3alpha,7alpha,26-triol",
            "AlgaGEM: S_3alpha_44_7alpha_44_26_45_Trihydroxy_45_5beta_45_cholestane_c",
            "AraGEM: S_3alpha_44_7alpha_44_26_45_Trihydroxy_45_5beta_45_cholestane_c",
            "BiGG: xol7ah3",
            "KEGG: C05444",
            "Maize_C4GEM: S_3alpha_44_7alpha_44_26_45_Trihydroxy_45_5beta_45_cholestane_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.88,
        "deltagerr": 7.16,
        "formula": "C27H48O3",
        "id": "cpd03227",
        "inchikey": "OQIJRBFRXGIHMI-UGMUFZQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "5beta-Cholestane-3alpha,7alpha,26-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.30;1:28:17.42",
        "pkb": "1:14:-0.51;1:21:-1.28;1:28:-1.91",
        "smiles": "CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al",
            "AlgaGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestan_45_26_45_al_c",
            "AraGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestan_45_26_45_al_c",
            "BiGG: xol7ah2al",
            "KEGG: C05445",
            "Maize_C4GEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholestan_45_26_45_al_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.4,
        "deltagerr": 7.16,
        "formula": "C27H46O3",
        "id": "cpd03228",
        "inchikey": "YWGOKHMOJTZGBN-UGMUFZQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.08;1:28:18.30",
        "pkb": "1:28:-1.43;1:29:-0.54;1:30:-7.01",
        "smiles": "CC(C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol; (3alpha,5beta,7alpha,12alpha)-cholestane-3,7,12,26-tetrol; 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane; 3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestane; 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol; 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol; 5beta-cholestane 3alpha,7alpha,12alpha,27-tetrol; 5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol; 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol; cholestane-3,7,12,26(27)-tetrol; cholestane-3,7,12,27-tetrol",
            "BiGG: dhocholoylcoa; xoltetrol",
            "KEGG: C05446",
            "MetaCyc: 5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.72,
        "deltagerr": 7.13,
        "formula": "C27H48O4",
        "id": "cpd03229",
        "inchikey": "XJZGNVBLVFOSKJ-IUFSEJPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.30;1:30:17.42",
        "pkb": "1:24:-1.32;1:28:-0.70;1:29:-0.15;1:30:-1.93",
        "smiles": "C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholest_45_24_45_enoyl_45_CoA_c",
            "AraGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholest_45_24_45_enoyl_45_CoA_c",
            "BiGG: dhcholoylcoa",
            "KEGG: C05447",
            "Maize_C4GEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_cholest_45_24_45_enoyl_45_CoA_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -801.93,
        "deltagerr": 8.09,
        "formula": "C48H74N7O19P3S",
        "id": "cpd03230",
        "inchikey": "SEBZZAWTQNNGPK-RDYMGNODSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1178.0,
        "name": "3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C/C(=C\\CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_44_24_45_Trihydroxy_45_5beta_45_cholestanoyl_45_CoA_c",
            "BiGG: thcholoylcoa",
            "KEGG: C05448",
            "TS_Athaliana: met268_c",
            "iRS1563: M_C05448_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -860.22,
        "deltagerr": 8.1,
        "formula": "C48H76N7O20P3S",
        "id": "cpd03231",
        "inchikey": "SZBMUAIJWNJARR-LUAYSRQUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1196.0,
        "name": "3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_24_45_oxocholestanoyl_45_CoA_c",
            "AraGEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_24_45_oxocholestanoyl_45_CoA_c",
            "KEGG: C05449",
            "Maize_C4GEM: S_3alpha_44_7alpha_45_Dihydroxy_45_5beta_45_24_45_oxocholestanoyl_45_CoA_c",
            "TS_Athaliana: met269_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -852.2,
        "deltagerr": 8.09,
        "formula": "C48H74N7O20P3S",
        "id": "cpd03232",
        "inchikey": "QWTJBRPOHKIMDT-MVFHLHSISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1194.0,
        "name": "3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.80",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA; 3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_44_12alpha_44_24_45_Tetrahydroxy_45_5beta_45_cholestanoyl_45_CoA_c",
            "KEGG: C05450"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -900.06,
        "deltagerr": 8.1,
        "formula": "C48H76N7O21P3S",
        "id": "cpd03233",
        "inchikey": "PXHZOQNODUPJKC-YZBUYOTGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1212.0,
        "name": "3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxy-5beta-cholestan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Cholestan-7alpha-ol-3-one; 7alpha-Hydroxy-5beta-cholestan-3-one; 7alpha-hydroxy-5beta-cholestan-3-one",
            "BiGG: xol7ah",
            "KEGG: C05451",
            "MetaCyc: CPD-10548",
            "iRS1563: M_C05451_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.09,
        "deltagerr": 7.15,
        "formula": "C27H46O2",
        "id": "cpd03234",
        "inchikey": "HWOOALPDOJHOPO-YREUSXKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "7alpha-Hydroxy-5beta-cholestan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-0.58;1:18:-7.35",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Cholestane-3alpha,7alpha-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-5beta-cholestane; 5beta-Cholestane-3alpha,7alpha-diol; 5beta-cholestane-3alpha,7alpha-diol",
            "BiGG: xol7ah2",
            "KEGG: C05452",
            "MetaCyc: CPD-7238",
            "iRS1563: M_C05452_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.65,
        "deltagerr": 7.16,
        "formula": "C27H48O2",
        "id": "cpd03235",
        "inchikey": "APYVEUGLZHAHDJ-TVRYRFOISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "5beta-Cholestane-3alpha,7alpha-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30",
        "pkb": "1:25:-1.43;1:29:-0.54",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Cholesten-7alpha,12alpha-diol-3-one; 5beta-cholestan-7alpha,12alpha-diol-3-one; 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one; 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one",
            "BiGG: xoldioloneh",
            "KEGG: C05453",
            "MetaCyc: CPD-10503",
            "iRS1563: M_C05453_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.93,
        "deltagerr": 7.1,
        "formula": "C27H46O3",
        "id": "cpd03236",
        "inchikey": "HHVQPBXBALLUDF-QORHGLQKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:28:-0.80;1:29:-7.35;1:30:-0.18",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,12alpha-Trihydroxycoprostane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane; 3alpha,7alpha,12alpha-Trihydroxycoprostane; 5beta-Cholestane-3alpha,7alpha,12alpha-triol; 5beta-cholestane-3alpha,7alpha,12alpha-triol",
            "BiGG: xoltriol",
            "KEGG: C05454",
            "MetaCyc: 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP",
            "iRS1563: M_C05454_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.49,
        "deltagerr": 7.13,
        "formula": "C27H48O3",
        "id": "cpd03237",
        "inchikey": "RIVQQZVHIVNQFH-XJZYBRFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "3alpha,7alpha,12alpha-Trihydroxycoprostane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30",
        "pkb": "1:25:-1.47;1:29:-0.73;1:30:-0.16",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxycholest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-cholesten-7alpha-ol-3-one; 7alpha-Hydroxycholest-4-en-3-one; 7alpha-hydroxy-4-cholesten-3-one; 7alpha-hydroxycholest-4-en-3-one",
            "BiGG: xol7aone",
            "KEGG: C05455",
            "MetaCyc: CPD-1087",
            "iRS1563: M_C05455_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.26,
        "deltagerr": 6.85,
        "formula": "C27H44O2",
        "id": "cpd03238",
        "inchikey": "IOIZWEJGGCZDOL-RQDYSCIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "7alpha-Hydroxycholest-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:17.37;1:14:19.95",
        "pkb": "1:14:-0.64;1:25:-5.15",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,12alpha-Dihydroxycholest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Cholesten-7alpha,12alpha-diol-3-one; 4-cholesten-7alpha,12alpha-diol-3-one; 7alpha,12alpha-Dihydroxy-4-cholesten-3-one; 7alpha,12alpha-Dihydroxycholest-4-en-3-one; 7alpha,12alpha-dihydroxy-4-cholesten-3-one; 7alpha,12alpha-dihydroxycholest-4-en-3-one",
            "AlgaGEM: S_7alpha_44_12alpha_45_Dihydroxycholest_45_4_45_en_45_3_45_one_c",
            "BiGG: xoldiolone",
            "KEGG: C17339",
            "MetaCyc: CPD-7237",
            "iRS1563: M_C17339_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.1,
        "deltagerr": 6.81,
        "formula": "C27H44O3",
        "id": "cpd03239",
        "inchikey": "UQPYXHJTHPHOMM-NIBOIBLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "7alpha,12alpha-Dihydroxycholest-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.37;1:28:19.95",
        "pkb": "1:28:-0.82;1:29:-5.15;1:30:-0.18",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one",
            "AlgaGEM: S_7alpha_44_12alpha_45_Dihydroxy_45_5alpha_45_cholestan_45_3_45_one_c",
            "KEGG: C05458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.93,
        "deltagerr": 7.1,
        "formula": "C27H46O3",
        "id": "cpd03240",
        "inchikey": "HHVQPBXBALLUDF-FJRVRIDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-0.80;1:29:-0.18;1:30:-7.35",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_44_12alpha_45_Trihydroxy_45_5beta_45_cholest_45_24_45_enoyl_45_CoA_c",
            "AraGEM: S_3alpha_44_7alpha_44_12alpha_45_Trihydroxy_45_5beta_45_cholest_45_24_45_enoyl_45_CoA_c",
            "BiGG: cholcoads",
            "KEGG: C05460",
            "Maize_C4GEM: S_3alpha_44_7alpha_44_12alpha_45_Trihydroxy_45_5beta_45_cholest_45_24_45_enoyl_45_CoA_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -841.77,
        "deltagerr": 8.08,
        "formula": "C48H74N7O20P3S",
        "id": "cpd03241",
        "inchikey": "QVDPWQVOSKJUES-JMOYVIBVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1194.0,
        "name": "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C/C(=C\\CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chenodeoxyglycocholoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Chenodeoxyglycocholoyl-CoA",
            "AlgaGEM: S_Chenodeoxyglycocholoyl_45_CoA_c",
            "AraGEM: S_Chenodeoxyglycocholoyl_45_CoA_c",
            "Maize_C4GEM: S_Chenodeoxyglycocholoyl_45_CoA_c",
            "iRS1563: M_C05461_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H71N7O19P3S",
        "id": "cpd03242",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1138.0,
        "name": "Chenodeoxyglycocholoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Chenodeoxyglycocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chenodeoxyglycocholate; Glycochenodeoxycholate; Glycochenodeoxycholic acid; glycochenodeoxycholate; glycochenodeoxycholic acid",
            "BiGG: dgchol; gdchola",
            "KEGG: C05466",
            "MetaCyc: GLYCOCHENODEOXYCHOLIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.73,
        "deltagerr": 7.17,
        "formula": "C26H42NO5",
        "id": "cpd03243",
        "inchikey": "GHCZAUBVMUEKKP-GYPHWSFCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Chenodeoxyglycocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:27:15.79;1:31:3.77",
        "pkb": "1:14:-0.49;1:26:-1.20;1:28:-1.76",
        "smiles": "C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taurodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Taurodeoxycholate; Taurodeoxycholic acid; taurodeoxycholate",
            "KEGG: C05463",
            "MetaCyc: CPD-12457"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -195.76,
        "deltagerr": 7.21,
        "formula": "C26H44NO6S",
        "id": "cpd03244",
        "inchikey": "AWDRATDZQPNJFN-VAYUFCLWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "Taurodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30;1:27:15.52;1:34:-0.75",
        "pkb": "1:18:-0.20;1:25:-1.65;1:28:-1.16",
        "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycodeoxycholate; Glycodeoxycholic acid; glycodeoxycholate; glycodeoxycholic acid",
            "KEGG: C05464",
            "MetaCyc: GLYCODEOXYCHOLIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.73,
        "deltagerr": 7.17,
        "formula": "C26H42NO5",
        "id": "cpd03245",
        "inchikey": "WVULKSPCQVQLCU-BUXLTGKBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Glycodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:27:15.84;1:31:3.77",
        "pkb": "1:15:-0.32;1:26:-1.17;1:28:-1.75",
        "smiles": "C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taurochenodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chenodeoxycholoyltaurine; N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; chenodeoxycholoyltaurine; taurochenodeoxycholate",
            "BiGG: tdchola",
            "KEGG: C05465",
            "MetaCyc: CPD-7283"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -195.76,
        "deltagerr": 7.21,
        "formula": "C26H44NO6S",
        "id": "cpd03246",
        "inchikey": "BHTRKEVKTKCXOH-BJLOMENOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "Taurochenodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:27:15.48;1:32:-0.80",
        "pkb": "1:14:-0.32;1:26:-1.67;1:28:-1.19",
        "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycochenodeoxycholate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H42NO5",
        "id": "cpd03247",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Glycochenodeoxycholate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-keto,(25R)-trihydroxycholestanoyl-CoA; 3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-beta-cholestanoyl CoA; 3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA; 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5-beta-cholestanoyl CoA; 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA; 3alpha,7alpha,12alpha-trihydroxy-5beta-24-oxocholestanoyl-CoA; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-one-CoA",
            "AlgaGEM: S_3alpha_44_7alpha_44_12alpha_45_Trihydroxy_45_5beta_45_24_45_oxocholestanoyl_45_CoA_c",
            "BiGG: cholcoaone",
            "ChlamyCyc: CPD-7257",
            "KEGG: C05467",
            "MetaCyc: CPD-7257"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -892.04,
        "deltagerr": 8.09,
        "formula": "C48H74N7O21P3S",
        "id": "cpd03248",
        "inchikey": "AWLXQJGPNLCTLM-YFXOTMPNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1210.0,
        "name": "3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.80",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Cyprinolsulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Cyprinolsulfate",
            "KEGG: C05468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -270.45,
        "deltagerr": 7.16,
        "formula": "C27H47O8S",
        "id": "cpd03249",
        "inchikey": "KAOLEMQCYWHOJQ-YCCSZJEMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "5beta-Cyprinolsulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.30;1:31:15.40;1:35:-1.78",
        "pkb": "1:9:-0.68;1:15:-0.14;1:19:-1.25;1:31:-2.63",
        "smiles": "CC(CCCC(CO)COS(=O)(=O)[O-])C1CCC2C3C(C[C@H](O)C12C)C1(C)CC[C@@H](O)CC1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5beta-Dihydrocortisone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione; 17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione; 4,5beta-Dihydrocortisone; 4,5beta-dihydrocortisone; 5beta-Pregnane-17alpha,21-diol-3,11,20-trione",
            "KEGG: C05469",
            "MetaCyc: CPD-287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.05,
        "deltagerr": 7.14,
        "formula": "C21H30O5",
        "id": "cpd03250",
        "inchikey": "YCLWEYIBFOLMEM-FNLRALKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "4,5beta-Dihydrocortisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:13.91;1:23:12.58",
        "pkb": "1:21:-8.62;1:22:-3.33;1:23:-3.85;1:24:-7.08;1:25:-7.66",
        "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urocortisone",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahydrocortisone; Urocortisone; urocortisone",
            "KEGG: C05470",
            "MetaCyc: UROCORTISONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.61,
        "deltagerr": 7.13,
        "formula": "C21H32O5",
        "id": "cpd03251",
        "inchikey": "SYGWGHVTLUBCEM-ZIZPXRJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Urocortisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.91;1:24:12.58;1:25:18.30",
        "pkb": "1:22:-8.59;1:23:-3.33;1:24:-3.85;1:25:-1.36;1:26:-7.41",
        "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione; 5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione",
            "KEGG: C05471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.61,
        "deltagerr": 7.13,
        "formula": "C21H32O5",
        "id": "cpd03252",
        "inchikey": "ACSFOIGNUQUIGE-AIPUTVCKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.87;1:24:12.59;1:25:14.95",
        "pkb": "1:22:-8.58;1:23:-3.33;1:24:-3.84;1:25:-2.84;1:26:-7.33",
        "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urocortisol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one; Tetrahydrocortisol; Urocortisol; urocortisol",
            "KEGG: C05472",
            "MetaCyc: UROCORTISOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -155.17,
        "deltagerr": 7.14,
        "formula": "C21H34O5",
        "id": "cpd03253",
        "inchikey": "AODPIQQILQLWGS-GXBDJPPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Urocortisol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.95;1:21:18.30;1:25:13.87;1:26:12.59",
        "pkb": "1:19:-2.84;1:21:-1.36;1:24:-8.56;1:25:-3.33;1:26:-3.84",
        "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al",
            "KEGG: C05473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.19,
        "deltagerr": 7.12,
        "formula": "C21H30O5",
        "id": "cpd03254",
        "inchikey": "IIBOWSHDTFRYKU-HLQMJBJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.93;1:25:13.82",
        "pkb": "1:21:-2.85;1:22:-7.46;1:24:-8.14;1:25:-3.30;1:26:-6.88",
        "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al",
            "KEGG: C05474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.75,
        "deltagerr": 7.14,
        "formula": "C21H32O5",
        "id": "cpd03255",
        "inchikey": "YWTDWORQGPLRLL-RXKIGOLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.93;1:22:18.30;1:25:13.82",
        "pkb": "1:21:-2.85;1:22:-1.36;1:24:-8.07;1:25:-3.30;1:26:-7.06",
        "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Pregnane-11beta,21-diol-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione; 5beta-Pregnane-11beta,21-diol-3,20-dione",
            "KEGG: C05475",
            "TS_Athaliana: met270_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.44,
        "deltagerr": 7.12,
        "formula": "C21H32O4",
        "id": "cpd03256",
        "inchikey": "CTTOFMJLOGMZRN-BBWLNIHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "5beta-Pregnane-11beta,21-diol-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.86",
        "pkb": "1:20:-8.05;1:21:-3.30;1:23:-7.26;1:24:-0.29",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydrocorticosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahydrocorticosterone",
            "AlgaGEM: S_Tetrahydrocorticosterone_c",
            "AraGEM: S_Tetrahydrocorticosterone_c",
            "KEGG: C05476",
            "Maize_C4GEM: S_Tetrahydrocorticosterone_c",
            "TS_Athaliana: met271_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.0,
        "deltagerr": 7.14,
        "formula": "C21H34O4",
        "id": "cpd03257",
        "inchikey": "RHQQHZQUAMFINJ-DTDWNVJFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Tetrahydrocorticosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.86;1:23:18.30",
        "pkb": "1:20:-7.95;1:21:-3.30;1:23:-1.39;1:24:-0.25",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Hydroxy-5beta-pregnane-3,11,20-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Hydroxy-5beta-pregnane-3,11,20-trione",
            "KEGG: C05477",
            "TS_Athaliana: met272_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.88,
        "deltagerr": 7.13,
        "formula": "C21H30O4",
        "id": "cpd03258",
        "inchikey": "ZDUVZJUTJOBJHS-CRQIWHQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "21-Hydroxy-5beta-pregnane-3,11,20-trione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:13.86",
        "pkb": "1:11:-7.56;1:22:-7.04;1:24:-8.15;1:25:-3.30",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CCC2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Pregnane-3alpha,21-diol-11,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione; 5beta-Pregnane-3alpha,21-diol-11,20-dione",
            "AlgaGEM: S_3alpha_44_21_45_Dihydroxy_45_5beta_45_pregnane_45_11_44_20_45_dione_c",
            "AraGEM: S_3alpha_44_21_45_Dihydroxy_45_5beta_45_pregnane_45_11_44_20_45_dione_c",
            "KEGG: C05478",
            "Maize_C4GEM: S_3alpha_44_21_45_Dihydroxy_45_5beta_45_pregnane_45_11_44_20_45_dione_c",
            "TS_Athaliana: met273_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.44,
        "deltagerr": 7.12,
        "formula": "C21H32O4",
        "id": "cpd03259",
        "inchikey": "XWYBFXIUISNTQG-LWBRKPSMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "5beta-Pregnane-3alpha,21-diol-11,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30;1:25:13.86",
        "pkb": "1:18:-7.32;1:20:-1.36;1:24:-8.07;1:25:-3.30",
        "smiles": "CC12CC(=O)C3C(CCC4C[C@H](O)CCC43C)C1CCC2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Pregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-beta-pregnan-3,20 dione; 5beta-Pregnane-3,20-dione",
            "AraCyc: CPD-5962",
            "CornCyc: CPD-5962",
            "KEGG: C05479",
            "MetaCyc: CPD-5962",
            "PlantCyc: CPD-5962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.37,
        "deltagerr": 7.19,
        "formula": "C21H32O2",
        "id": "cpd03260",
        "inchikey": "XMRPGKVKISIQBV-XWOJZHJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "5beta-Pregnane-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.40",
        "pkb": "1:21:-7.05;1:23:-7.66",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-Hydroxy-5beta-pregnane-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Hydroxy-5beta-pregnane-20-one",
            "KEGG: C05480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.93,
        "deltagerr": 7.19,
        "formula": "C21H34O2",
        "id": "cpd03261",
        "inchikey": "AURFZBICLPNKBZ-YZRLXODZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "3alpha-Hydroxy-5beta-pregnane-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.30;1:22:19.40",
        "pkb": "1:21:-1.36;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3 alpha,17 alpha,20 alpha,21-tetrahydroxy-5 beta- pregnan-11-one; Cortolone; cortolone",
            "KEGG: C05481",
            "MetaCyc: CORTOLONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.63,
        "deltagerr": 7.14,
        "formula": "C21H34O5",
        "id": "cpd03262",
        "inchikey": "JXCOSKURGJMQSG-BIGUCYEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Cortolone",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.30;1:21:15.69;1:22:12.99;1:26:14.31",
        "pkb": "1:18:-1.36;1:21:-2.98;1:22:-3.57;1:25:-7.44;1:26:-3.50",
        "smiles": "CC12CC[C@@H](O)CC1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5 beta-pregnane-3 alpha,11 beta,17,20,21-pentol; Cortol; cortol",
            "KEGG: C05482",
            "MetaCyc: CORTOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.19,
        "deltagerr": 7.15,
        "formula": "C21H36O5",
        "id": "cpd03263",
        "inchikey": "FFPUNPBUZDTHJI-SVKJGYKXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Cortol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.94;1:23:15.76;1:24:12.99;1:25:14.22;1:26:18.30",
        "pkb": "1:19:-2.84;1:23:-2.98;1:24:-3.57;1:25:-3.50;1:26:-1.36",
        "smiles": "CC12CC[C@@H](O)CC1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one",
            "KEGG: C05483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.46,
        "deltagerr": 7.13,
        "formula": "C21H34O4",
        "id": "cpd03264",
        "inchikey": "NGYONPIMXAHRCT-GSAWHMRWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.05;1:22:15.70;1:25:18.30",
        "pkb": "1:21:-3.17;1:22:-2.94;1:23:-7.44;1:25:-1.36",
        "smiles": "CC12CC(=O)C3C(CCC4C[C@H](O)CCC43C)C1CCC2C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Pregnane-3alpha,20alpha-diol; Diol; Pregnandiol; Pregnanediol; pregnanediol",
            "KEGG: C05484",
            "MetaCyc: PREGNANEDIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.95,
        "deltagerr": 7.19,
        "formula": "C21H36O2",
        "id": "cpd03265",
        "inchikey": "YWYQTGBBEZQBGO-FXAGYJSMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Diol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.00;1:23:18.30",
        "pkb": "1:20:-0.87;1:23:-1.53",
        "smiles": "CC(O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Hydroxypregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Hydroxypregnenolone",
            "KEGG: C05485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.78,
        "deltagerr": 6.88,
        "formula": "C21H32O3",
        "id": "cpd03266",
        "inchikey": "MOIQRAOBRXUWGN-JIUSCHCVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "21-Hydroxypregnenolone",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.20;1:24:13.86",
        "pkb": "1:18:-1.40;1:23:-7.95;1:24:-3.30",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha,21-Dihydroxypregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha,21-Dihydroxypregnenolone",
            "KEGG: C05487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.95,
        "deltagerr": 6.89,
        "formula": "C21H32O4",
        "id": "cpd03267",
        "inchikey": "JNHJGXQUDOYJAK-IYRCEVNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "17alpha,21-Dihydroxypregnenolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.20;1:24:13.91;1:25:12.59",
        "pkb": "1:19:-1.40;1:23:-8.56;1:24:-3.33;1:25:-3.84",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortodoxone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Deoxycortisol; 11-deoxy-cortisol; 11-desoxycortisol; 11-desoxycortisone; Cortodoxone; Cortodoxone (USAN); Reichstein's substance S; cortexolone; cortodoxone; reichstein's substance S; substance S, Reichstein's; substance s, reichstein's",
            "BiGG: 11docrtsl",
            "KEGG: C05488",
            "MetaCyc: 11-DEOXY-CORTISOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.94,
        "deltagerr": 6.89,
        "formula": "C21H30O4",
        "id": "cpd03268",
        "inchikey": "WHBHBVVOGNECLV-OBQKJFGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Cortodoxone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.52;1:15:12.59;1:23:13.91",
        "pkb": "1:15:-3.84;1:20:-8.56;1:23:-3.33;1:25:-4.82",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,17alpha,21-Trihydroxypregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17alpha,21-Trihydroxypregnenolone",
            "KEGG: C05489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.79,
        "deltagerr": 6.84,
        "formula": "C21H32O5",
        "id": "cpd03269",
        "inchikey": "HAFVWTUQBYRPOB-HCMGWXKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "11beta,17alpha,21-Trihydroxypregnenolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.94;1:23:13.87;1:25:18.20;1:26:12.59",
        "pkb": "1:18:-2.85;1:20:-8.56;1:23:-3.33;1:25:-1.40;1:26:-3.84",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Dehydrocorticosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Dehydrocorticosterone",
            "AlgaGEM: S_11_45_Dehydrocorticosterone_c",
            "AraGEM: S_11_45_Dehydrocorticosterone_c",
            "KEGG: C05490",
            "Maize_C4GEM: S_11_45_Dehydrocorticosterone_c",
            "TS_Athaliana: met274_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.05,
        "deltagerr": 6.83,
        "formula": "C21H28O4",
        "id": "cpd03270",
        "inchikey": "FUFLCEKSBBHCMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "11-Dehydrocorticosterone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.43;1:22:13.86",
        "pkb": "1:21:-8.10;1:22:-3.30;1:23:-7.42;1:25:-4.87",
        "smiles": "CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)CO)CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Deoxycortisol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17alpha-Dihydroxyprogesterone; 21-Deoxycortisol; 4-Pregnene-11beta,17alpha-diol-3,20-dione",
            "KEGG: C05497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.55,
        "deltagerr": 6.83,
        "formula": "C21H30O4",
        "id": "cpd03271",
        "inchikey": "LCZBQMKVFQNSJR-UJPCIWJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "21-Deoxycortisol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.80;1:17:14.90;1:19:12.69;1:22:18.19",
        "pkb": "1:17:-2.85;1:19:-3.81;1:23:-7.96;1:25:-4.84",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxyprogesterone",
            "KEGG: C05498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.38,
        "deltagerr": 6.82,
        "formula": "C21H30O3",
        "id": "cpd03272",
        "inchikey": "BFZHCUBIASXHPK-ATWVFEABSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "11beta-Hydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.44;1:23:19.45",
        "pkb": "1:21:-0.26;1:22:-4.85;1:24:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha,20alpha-Dihydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha,20alpha-Dihydroxycholesterol",
            "KEGG: C05499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.06,
        "deltagerr": 6.91,
        "formula": "C27H46O3",
        "id": "cpd03273",
        "inchikey": "PRZXKPDANWDCNC-LUWBJXLVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "17alpha,20alpha-Dihydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:13.25;1:30:14.75",
        "pkb": "1:25:-1.40;1:29:-3.51;1:30:-3.29",
        "smiles": "CC(C)CCC[C@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20alpha-Hydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S)-20-hydroxycholesterol; 20-Hydroxycholesterol; 20-hydroxycholesterol; 20alpha-Hydroxycholesterol; 20alpha-hydroxycholesterol",
            "BiGG: 20ahchsterol",
            "KEGG: C05500",
            "MetaCyc: 2-HYDROXY-CHOLESTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.89,
        "deltagerr": 6.91,
        "formula": "C27H46O2",
        "id": "cpd03274",
        "inchikey": "MCKLJFJEQRYRQT-HRQFAISJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "20alpha-Hydroxycholesterol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.20",
        "pkb": "1:20:-1.43;1:22:-0.26",
        "smiles": "CC(C)CCCC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20alpha,22beta-Dihydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (20R,22R)-dihydroxycholesterol; (22R)-20alpha,22-Dihydroxycholesterol; 20-a-22-b-dihydroxycholesterol; 20alpha,22beta-Dihydroxycholesterol; 20alpha-22beta-dihydroxy-cholesterol",
            "KEGG: C05501",
            "MetaCyc: 20A-20B-DIHYDROXY-CHOLESTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.93,
        "deltagerr": 6.91,
        "formula": "C27H46O3",
        "id": "cpd03275",
        "inchikey": "ISBSSBGEYIBVTO-TYKWNDPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "20alpha,22beta-Dihydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:13.61;1:30:15.01",
        "pkb": "1:25:-1.40;1:29:-3.31;1:30:-3.23",
        "smiles": "CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22beta-Hydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R)-22-Hydroxycholesterol; (22R)-hydroxycholesterol; (22S)-OH-cholesterol; (22S)beta-hydroxy-cholesterol; 22(R)-Hydroxycholesterol; 22-OH-CHR; 22-OH-cholesterol; 22beta-Hydroxycholesterol; 22beta-hydroxy-cholesterol",
            "DF_Athaliana: CPD-7189",
            "KEGG: C05502",
            "MetaCyc: CPD-14702; CPD-7189",
            "RiceCyc: CPD-7189",
            "SorghumCyc: CPD-7189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.47,
        "deltagerr": 6.91,
        "formula": "C27H46O2",
        "id": "cpd03276",
        "inchikey": "RZPAXNJLEKLXNO-GFKLAVDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "22beta-Hydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:19.48",
        "pkb": "1:25:-1.50;1:29:-0.73",
        "smiles": "CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol-17beta 3-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Estradiol 3-(beta-D-glucuronide); Estradiol-17beta 3-glucuronide",
            "AlgaGEM: S_Estradiol_45_17beta_32_3_45_glucuronide_c",
            "BiGG: estradiolglc",
            "KEGG: C05503"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -225.24,
        "deltagerr": 4.64,
        "formula": "C24H31O8",
        "id": "cpd03277",
        "inchikey": "MUOHJTRCBBDUOW-QXYWQCSFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Estradiol-17beta 3-glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:19.38;1:24:19.80;1:26:12.22;1:29:14.76;1:30:13.27;1:31:3.30",
        "pkb": "1:18:-0.88;1:20:-5.36;1:22:-4.34;1:26:-3.95;1:29:-3.69;1:30:-3.73",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Glucuronide-estriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Glucuronide-estriol; 16alpha,17beta-Estriol 16-(beta-D-glucuronide)",
            "AlgaGEM: S_16_45_Glucuronide_45_estriol_c",
            "BiGG: estriolglc",
            "KEGG: C05504"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -265.08,
        "deltagerr": 4.65,
        "formula": "C24H31O9",
        "id": "cpd03278",
        "inchikey": "FQYGGFDZJFIDPU-JRSYHJKYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "16-Glucuronide-estriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.84;1:24:19.81;1:26:12.22;1:27:10.32;1:30:14.80;1:31:13.17;1:32:3.46",
        "pkb": "1:14:-3.35;1:15:-4.38;1:26:-3.95;1:27:-5.45;1:30:-3.69;1:31:-3.73",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "din",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxyinosine; 2-deoxyinosine; Deoxyinosine; deoxyinosine",
            "BiGG: din",
            "BrachyCyc: DEOXYINOSINE",
            "ChlamyCyc: DEOXYINOSINE",
            "KEGG: C05512",
            "MetaCyc: DEOXYINOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.8,
        "deltagerr": 0.7,
        "formula": "C10H12N4O4",
        "id": "cpd03279",
        "inchikey": "VGONTNSXDCQUGY-RRKCRQDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Deoxyinosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.93;1:17:13.89;1:18:14.79",
        "pkb": "1:6:-5.26;1:7:-4.46;1:9:0.60;1:17:-3.24;1:18:-2.98",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Ureido-4-imidazole carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Ureido-5-imidazolecarboxylic acid; 4-ureido-5-imidazole carboxylate; 5-(carbamoylamino)-1H-imidazole-4-carboxylate; 5-Ureido-4-imidazole carboxylate; 5-ureidoimidazole-4-carboxylate",
            "BrachyCyc: 5-UREIDO-4-IMIDAZOLE_CARBOXYLATE",
            "KEGG: C05515",
            "MetaCyc: 5-UREIDO-4-IMIDAZOLE_CARBOXYLATE",
            "RiceCyc: 5-UREIDO-4-IMIDAZOLE_CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.01,
        "deltagerr": 1.26,
        "formula": "C5H5N4O3",
        "id": "cpd03280",
        "inchikey": "PQSKWIHIUOGLHX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "5-Ureido-4-imidazole carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.12;1:7:1.63;1:12:16.14",
        "pkb": "1:4:5.20;1:11:-6.41",
        "smiles": "NC(=O)Nc1[nH]cnc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Amino-4-imidazole carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-5-imidazolecarboxylic acid; 4-amino-5-imidazole carboxylate; 4-aminoimidazole-5-carboxylate; 5-Amino-4-imidazole carboxylate; 5-amino-4-imidazole carboxylate; 5-aminoimidazole-4-carboxylate",
            "AlgaGEM: S_5_45_Amino_45_4_45_imidazole_32_carboxylate_c",
            "BrachyCyc: 4-AMINO-5-IMIDAZOLE_CARBOXYLATE",
            "KEGG: C05516",
            "MetaCyc: 4-AMINO-5-IMIDAZOLE_CARBOXYLATE",
            "RiceCyc: 4-AMINO-5-IMIDAZOLE_CARBOXYLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.43,
        "deltagerr": 1.13,
        "formula": "C4H5N3O2",
        "id": "cpd03281",
        "inchikey": "PWCLNQLPYQVWAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "5-Amino-4-imidazole carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.70;1:7:2.12",
        "pkb": "1:4:7.49;1:9:-6.26",
        "smiles": "Nc1[nH]c[nH+]c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thr-LA",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Allo-threonine; L-Allothreonine; L-allo-Threonine; L-allo-threonine",
            "BiGG: athr__L",
            "BrachyCyc: L-ALLO-THREONINE",
            "ChlamyCyc: L-ALLO-THREONINE",
            "KEGG: C05519",
            "MetaCyc: L-ALLO-THREONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.27,
        "deltagerr": 0.35,
        "formula": "C4H9NO3",
        "id": "cpd03282",
        "inchikey": "AYFVYJQAPQTCCC-HRFVKAFMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "L-Allothreonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.21;1:8:14.95",
        "pkb": "1:7:9.00;1:8:-2.94",
        "smiles": "C[C@H](O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-oxoadipate; 2-Amino-3-oxohexanedioic acid; 2-amino-3-ketoadipate",
            "KEGG: C05520",
            "MetaCyc: 2-AMINO-3-KETOADIPATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.68,
        "deltagerr": 0.4,
        "formula": "C6H8NO5",
        "id": "cpd03283",
        "inchikey": "HXWZRYKURKEOSO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "2-Amino-3-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.58;1:7:4.04;1:9:1.58",
        "pkb": "1:11:7.24;1:12:-8.17",
        "smiles": "[NH3+]C(C(=O)[O-])C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Sulfinopyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Sulfinopyruvate; 3-Sulfinylpyruvate; 3-sulfinopyruvate; 3-sulfinyl-pyruvate; 3-sulphinyl-pyruvate; beta-sulfinylpyruvate",
            "BiGG: 3snpyr",
            "BrachyCyc: 3-SULFINYL-PYRUVATE",
            "ChlamyCyc: 3-SULFINYL-PYRUVATE",
            "KEGG: C05527",
            "MetaCyc: 3-SULFINYL-PYRUVATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O5S",
        "id": "cpd03284",
        "inchikey": "JXYLQEMXCAAMOL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "3-Sulfinopyruvate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.50;1:4:19.48;1:9:1.71",
        "pkb": "1:7:-9.87",
        "smiles": "O=C([O-])C(=O)CS(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3spyr",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Sulfopyruvate; 3-Sulfopyruvic acid; 3-sulfopyruvate; sulfopyruvate",
            "AraCyc: CPD-380",
            "BiGG: 3spyr",
            "CornCyc: CPD-380",
            "KEGG: C05528",
            "MetaCyc: CPD-380"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -231.17,
        "deltagerr": 0.79,
        "formula": "C3H2O6S",
        "id": "cpd03285",
        "inchikey": "BUTHMSUEBYPMKJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-Sulfopyruvate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.06;1:4:18.41;1:7:-1.76",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxag",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxaloglutarate; oxalo-glutarate",
            "BiGG: oxag",
            "KEGG: C05533",
            "MetaCyc: OXALO-GLUTARATE",
            "iIN800: oxag",
            "iMM904: oxag"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -218.57,
        "deltagerr": 0.57,
        "formula": "C7H5O7",
        "id": "cpd03287",
        "inchikey": "PYOHERBGXSPHQI-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Oxaloglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.50;1:4:15.96;1:8:4.07;1:11:3.38",
        "pkb": "1:13:-9.95",
        "smiles": "O=C([O-])CCC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Succinyl-2-amino-6-oxopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Succinyl-2-amino-6-oxopimelate",
            "KEGG: C05537"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -180.26,
        "deltagerr": 0.73,
        "formula": "C11H12NO8",
        "id": "cpd03288",
        "inchikey": "SDVXSCSNVVZWDD-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "N-Succinyl-2-amino-6-oxopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.78;1:8:13.92;1:13:4.36;1:20:3.51",
        "pkb": "1:16:-1.99",
        "smiles": "O=C([O-])CCC(=O)NC(CCCC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acamoxm",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Acetamido-6-oxoheptanedioate; L-2-Acetamido-6-oxopimelate; L-2-acetamido-6-oxoheptanedioate; N-Acetyl-L-2-amino-6-oxopimelate; N-acetyl-2-amino-6-ketopimelate; N-acetyl-L-2-amino-6-oxo-pimelate",
            "BiGG: nal2a6o",
            "KEGG: C05539",
            "MetaCyc: N-ACETYL-L-2-AMINO-6-OXO-PIMELATE",
            "RiceCyc: N-ACETYL-L-2-AMINO-6-OXO-PIMELATE",
            "iYO844: acamoxm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -112.57,
        "deltagerr": 0.58,
        "formula": "C9H11NO6",
        "id": "cpd03289",
        "inchikey": "RVHKMLVNOXVQRH-LURJTMIESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "L-2-Acetamido-6-oxopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.33;1:7:3.74;1:15:2.91",
        "pkb": "1:11:-1.80;1:14:-9.66",
        "smiles": "CC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procollagen 5-(D-galactosyl)-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(D-Galactosyloxy)-L-lysine-procollagen; Procollagen 5-(D-galactosyl)-L-lysine; Procollagen 5-(D-galactosyloxy)-L-lysine; Procollagen beta-D-galactosyl-L-hydroxylysine",
            "KEGG: C04487"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24N3O8R2",
        "id": "cpd03290",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Procollagen 5-(D-galactosyl)-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.50;1:8:15.06;1:10:14.46;1:11:12.17;1:14:16.77;1:16:12.95",
        "pkb": "1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-3.95;1:20:1.85;1:25:9.48",
        "smiles": "*NC(=O)[C@H](CC[C@H](C[NH3+])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-6-acetamidocaproate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-6-acetamidocaproate; 2-keto-6-acetamidocaproate; 2-keto-6-acetamidohexanoate; 2-oxo-6-acetamidocaproate; 6-Acetamido-2-oxohexanoate; 6-acetamido-2-oxohexanoate",
            "KEGG: C05548",
            "MetaCyc: 2-KETO-6-ACETAMIDOCAPROATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.7,
        "deltagerr": 0.53,
        "formula": "C8H12NO4",
        "id": "cpd03291",
        "inchikey": "NGCXIFFZXAZRAF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2-Oxo-6-acetamidocaproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.36;1:10:15.65",
        "pkb": "1:5:-9.66;1:13:-1.42",
        "smiles": "CC(=O)NCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin G",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzylpenicillin; Penicillin G; benzylpenicillin; penicillin G",
            "BiGG: peng",
            "EcoCyc: PENICILLIN-G",
            "KEGG: C05551",
            "MetaCyc: PENICILLIN-G",
            "iRR1083: peng"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.91,
        "deltagerr": 1.96,
        "formula": "C16H17N2O4S",
        "id": "cpd03292",
        "inchikey": "JGSARLDLIJGVTE-MBNYWOFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Penicillin G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.53;1:13:12.12",
        "pkb": "1:15:-6.68;1:16:-2.76",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biocytin",
        "abstract_compound": null,
        "aliases": [
            "Name: Biocytin; N6-D-Biotinyl-L-lysine; epsilon-N-Biotinyl-L-lysine",
            "AlgaGEM: S_N6_45_D_45_Biotinyl_45_L_45_lysine_c",
            "AraGEM: S_N6_45_D_45_Biotinyl_45_L_45_lysine_c",
            "BiGG: biocyt",
            "KEGG: C05552",
            "Maize_C4GEM: S_N6_45_D_45_Biotinyl_45_L_45_lysine_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.91,
        "deltagerr": 2.49,
        "formula": "C16H28N4O4S",
        "id": "cpd03293",
        "inchikey": "BAQMYDQNMFBZNA-ATWGWHJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Biocytin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.49;1:15:15.71;1:24:2.24",
        "pkb": "1:9:-1.93;1:16:-1.02;1:23:9.53",
        "smiles": "[NH3+][C@@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "abtn",
        "abstract_compound": null,
        "aliases": [
            "Name: Aerobactin; aerobactin; aerobactin minus Fe3",
            "BiGG: arbtn; arbtn_fe3",
            "KEGG: C05554",
            "MetaCyc: AEROBACTIN",
            "iAF1260: arbtn; arbtn-fe3",
            "iMA945: arbtn; arbtn-fe3"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -448.62,
        "deltagerr": 3.16,
        "formula": "C22H33N4O13",
        "id": "cpd03294",
        "inchikey": "KDHHWXGBNUCREU-HOTGVXAUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 561.0,
        "name": "Aerobactin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:3.02;1:11:13.91;1:13:8.11;1:20:14.46;1:31:3.53;1:33:13.20;1:37:4.05;1:39:8.71",
        "pkb": "1:13:-5.68;1:33:-4.15;1:39:-5.68",
        "smiles": "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ACV",
        "abstract_compound": null,
        "aliases": [
            "Name: ACV; L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine; L-delta-(alpha-aminoadipoyl)-L-cysteinyl-D-valine; N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine; N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine; N-[L-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine; delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine; delta(L-2-aminoadipyl)-L-cysteinyl-D-valine; delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine",
            "BrachyCyc: N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY",
            "KEGG: C05556",
            "MaizeCyc: N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY",
            "MetaCyc: N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY",
            "RiceCyc: N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.44,
        "deltagerr": 1.19,
        "formula": "C14H24N3O6S",
        "id": "cpd03295",
        "inchikey": "BYEIJZFKOAXBBV-ATZCPNFKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "ACV",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.90;1:10:1.94;1:15:10.03;1:16:14.51;1:22:3.90",
        "pkb": "1:4:-1.54;1:9:9.15",
        "smiles": "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopenicillin N",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopenicillin N; isopenicillin N",
            "AraCyc: ISOPENICILLIN-N",
            "BrachyCyc: ISOPENICILLIN-N",
            "CornCyc: ISOPENICILLIN-N",
            "KEGG: C05557",
            "MetaCyc: ISOPENICILLIN-N"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -199.54,
        "deltagerr": 1.85,
        "formula": "C14H20N3O6S",
        "id": "cpd03296",
        "inchikey": "MIFYHUACUWQUKT-GTQWGBSQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Isopenicillin N",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.47;1:6:12.10;1:15:1.83;1:24:3.61",
        "pkb": "1:9:-1.57;1:14:9.23",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Aminoadipoyl-C6-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Adenylyl-2-aminoadipate; L-2-Aminoadipate adenylate; alpha-Aminoadipoyl-C6-AMP",
            "AlgaGEM: S_L_45_2_45_Aminoadipate_32_adenylate_c",
            "KEGG: C05560"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -342.86,
        "deltagerr": 3.1,
        "formula": "C16H22N6O10P",
        "id": "cpd03297",
        "inchikey": "POJWEBKSMOTPNS-SBZSCLMQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "alpha-Aminoadipoyl-C6-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:23:0.78;1:32:0.90",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-3.85;1:15:4.92;1:18:-3.67;1:31:9.53",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidazole-4-methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Imidazole-4-methanol; Imidazole-4-methanol",
            "KEGG: C05562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.83,
        "deltagerr": 0.88,
        "formula": "C4H6N2O",
        "id": "cpd03298",
        "inchikey": "QDYTUZCWBJRHKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "Imidazole-4-methanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.32;1:7:15.32",
        "pkb": "1:3:6.49;1:7:-3.04",
        "smiles": "OCc1cnc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydantoin-propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydantoin-5-propionate; Hydantoin-propionate; hydantoin propionate; hydantoin-5-propanoate; hydantoin-5-propionate",
            "KEGG: C05565",
            "MetaCyc: HYDANTOIN-5-PROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.38,
        "deltagerr": 0.92,
        "formula": "C6H7N2O4",
        "id": "cpd03299",
        "inchikey": "VWFWNXQAMGDPGG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Hydantoin-propionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.33;1:5:3.92;1:7:19.67;1:9:8.94",
        "pkb": "1:12:-8.24",
        "smiles": "O=C([O-])CCC1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidazole lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-(imidazol-5-yl)-lactate; 2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acid; Imidazole lactate; Imidazole lactic acid; imidazol-5-yl-lactate; imidazole-lactate",
            "EcoCyc: IMIDAZOLE-LACTATE",
            "KEGG: C05568",
            "MetaCyc: IMIDAZOLE-LACTATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.03,
        "deltagerr": 0.91,
        "formula": "C6H8N2O3",
        "id": "cpd03300",
        "inchikey": "ACZFBYCNAVEFLC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Imidazole lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.39;1:7:14.26;1:11:12.89",
        "pkb": "1:7:-3.85;1:9:6.74",
        "smiles": "O=C([O-])C(O)Cc1c[nH+]c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ergothioneine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ergothioneine; Nalpha,Nalpha,Nalpha-trimethyl-2-sulfanylidene-2,3-dihydro-L-histidine; ergothioneine",
            "KEGG: C05570",
            "MetaCyc: Ergothioneine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 13.77,
        "deltagerr": 2.52,
        "formula": "C9H16N3O2S",
        "id": "cpd03301",
        "inchikey": "SSISHJJTAXXQAX-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Ergothioneine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.87;1:12:16.39;1:15:7.85",
        "pkb": "1:14:5.07",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c(S)[nH+]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiourocanic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiourocanic acid",
            "KEGG: C05571"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5N2O2S",
        "id": "cpd03302",
        "inchikey": "ZBKFFCZXHBPGFK-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Thiourocanic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.48;1:8:11.39;1:10:9.89",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/c1c[nH]c(=S)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Oxoglutaramate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Ketoglutaramate; 4-Oxoglutaramate; 4-oxoglutaramate",
            "BiGG: 4ogm",
            "JP_Creinhardtii_MSB: M_4ogm_c",
            "KEGG: C05572",
            "MetaCyc: 4-OXOGLUTARAMATE",
            "iRS1563: M_C05572_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.18,
        "deltagerr": 0.71,
        "formula": "C5H6NO4",
        "id": "cpd03303",
        "inchikey": "UGKYJAWJZICPEX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "4-Oxoglutaramate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.91;1:7:13.59",
        "pkb": "1:9:-3.80",
        "smiles": "NC(=O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Aminopentanedioate; 3-Aminopentanedioic acid; 3-aminoglutarate; 3-aminopentanedioate; 3-aminopentanoate; Isoglutamate; Isoglutamic acid; beta-glutamate; isoglutamate",
            "KEGG: C05574",
            "MetaCyc: CPD-14555"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.0,
        "deltagerr": 0.37,
        "formula": "C5H8NO4",
        "id": "cpd03304",
        "inchikey": "BBJIPMIXTXKYLZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Isoglutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.18;1:7:3.96",
        "pkb": "1:10:10.64",
        "smiles": "[NH3+]C(CC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hercynine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hercynine; Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine; Nalpha,Nalpha,Nalpha-trimethyl-L-histidine; hercynine; n(alpha),n(alpha),n(alpha)-trimethyl-L-histidine",
            "KEGG: C05575",
            "MetaCyc: CPD-15280; NALPHANALPHANALPHA-TRIMETHYL-L-H"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.07,
        "deltagerr": 2.25,
        "formula": "C9H15N3O2",
        "id": "cpd03305",
        "inchikey": "GPPYTCRVKHULJH-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Hercynine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:3.01;1:12:13.04",
        "pkb": "1:14:6.45",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxyphenylethyleneglycol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphenylethyleneglycol; 3,4-dihydroxyphenylethyleneglycol; 3,4-dihydroxyphenylglycol; 4-(1,2-dihydroxyethyl)benzene-1,2-diol; DHPG; DOPEG; dihydroxyphenylethylene glycol",
            "AraCyc: CPD-11878",
            "BiGG: 34dhoxpeg",
            "CornCyc: CPD-11878",
            "KEGG: C05576",
            "MetaCyc: CPD-11878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.66,
        "deltagerr": 1.16,
        "formula": "C8H10O4",
        "id": "cpd03306",
        "inchikey": "MTVWFVDWRVYDOR-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "3,4-Dihydroxyphenylethyleneglycol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.68;1:10:13.92;1:11:12.63;1:12:9.21",
        "pkb": "1:9:-2.98;1:10:-3.38;1:11:-6.29;1:12:-6.30",
        "smiles": "OC[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxymandelaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxymandelaldehyde; 3,4-Dihydroxyphenylglycolaldehyde; 3,4-dihydroxymandelaldehyde; 3,4-dihydroxymandelic aldehyde; 3,4-dihydroxyphenylglycolaldehyde; DHMAL; DHPGALD; DOPEGAL; benzeneacetaldehyde, alpha,3,4-trihydroxy-",
            "AraCyc: DIHYDROXYPHENYLGLYCOLALDEHYDE",
            "BiGG: 34dhmald",
            "CornCyc: DIHYDROXYPHENYLGLYCOLALDEHYDE",
            "KEGG: C05577",
            "MetaCyc: DIHYDROXYPHENYLGLYCOLALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.18,
        "deltagerr": 1.12,
        "formula": "C8H8O4",
        "id": "cpd03307",
        "inchikey": "YUGMCLJIWGEKCK-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "3,4-Dihydroxymandelaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.28;1:11:12.48;1:12:9.20",
        "pkb": "1:9:-7.67;1:10:-3.75;1:11:-6.29;1:12:-6.30",
        "smiles": "O=C[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHI",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-indole-5,6-diol; 5,6-Dihydroxyindole; 5,6-dihydroxyindole; DHI; dopamine lutine",
            "AlgaGEM: S_5_44_6_45_Dihydroxyindole_c",
            "CornCyc: DIHYDROXYINDOLE",
            "KEGG: C05578",
            "MetaCyc: DIHYDROXYINDOLE",
            "PlantCyc: DIHYDROXYINDOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.27,
        "deltagerr": 1.54,
        "formula": "C8H7NO2",
        "id": "cpd03308",
        "inchikey": "SGNZYJXNUURYCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "DHI",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.99;1:10:12.02;1:11:8.72",
        "pkb": "1:10:-6.33;1:11:-6.37",
        "smiles": "Oc1cc2cc[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole-5,6-quinone",
        "abstract_compound": null,
        "aliases": [
            "Name: IQ; Indole-5,6-quinone; indole-5,6-quinone; indolequinone",
            "CornCyc: CPD-12373",
            "KEGG: C05579",
            "MetaCyc: CPD-12373",
            "PlantCyc: CPD-12373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.94,
        "deltagerr": 2.48,
        "formula": "C8H5NO2",
        "id": "cpd03309",
        "inchikey": "IGGVVGHJSQSLFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Indole-5,6-quinone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.17",
        "pkb": "1:6:-5.22;1:10:-8.93",
        "smiles": "O=C1C=c2cc[nH]c2=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroxymandelic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxymandelate; 3,4-Dihydroxymandelic acid; 3,4-dihydroxymandelate; 3,4-dihydroxymandelic acid; DHMA; Dihydroxymandelic acid; dihydroxymandelic acid; mandelic acid, 3,4-dihydroxy-",
            "AraCyc: CPD-11879",
            "BiGG: 34dhoxmand",
            "CornCyc: CPD-11879",
            "KEGG: C05580",
            "MetaCyc: CPD-11879"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -166.88,
        "deltagerr": 1.11,
        "formula": "C8H7O5",
        "id": "cpd03310",
        "inchikey": "RGHMISIYKIHAJW-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Dihydroxymandelic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.98;1:5:13.84;1:12:12.63;1:13:9.22",
        "pkb": "1:5:-4.13;1:12:-6.29;1:13:-6.31",
        "smiles": "O=C([O-])[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-4-hydroxyphenylacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-Hydroxy-3-methoxyphenyl)acetaldehyde; 3-Methoxy-4-hydroxyphenylacetaldehyde; Homovanillin",
            "AlgaGEM: S_3_45_Methoxy_45_4_45_hydroxyphenylacetaldehyde_c",
            "BiGG: 3mox4hpac",
            "KEGG: C05581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.29,
        "deltagerr": 1.11,
        "formula": "C9H10O3",
        "id": "cpd03311",
        "inchikey": "GOQGGGANVKPMNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-Methoxy-4-hydroxyphenylacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.95;1:12:9.94",
        "pkb": "1:9:-7.05;1:10:-4.89;1:12:-5.10",
        "smiles": "COc1cc(CC=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homovanillate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-4-hydroxyphenylacetate; 3-methoxy-4-hydroxyphenylacetate; 3-methoxy-4-hydroxyphenylacetic acid; 4-hydroxy-3-methoxybenzenacetic acid; 4-hydroxy-3-methoxyphenylacetic acid; Homovanillate; Homovanillic acid; homovanillate; homovanillic acid; vanillacetic acid",
            "BiGG: homoval",
            "KEGG: C05582",
            "MetaCyc: CPD-7651"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.18,
        "deltagerr": 1.09,
        "formula": "C9H9O4",
        "id": "cpd03312",
        "inchikey": "QRMZSPFSDQBLIX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Homovanillate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.74;1:12:9.95",
        "pkb": "1:11:-4.89;1:12:-5.10",
        "smiles": "COc1cc(CC(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-4-hydroxyphenylglycolaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-4-hydroxyphenylglycolaldehyde; 3-methoxy 4-hydroxy mandelic aldehyde; 3-methoxy-4-hydroxyphenylglycolaldehyde; 4-hydroxy-3-methoxymandelaldehyde; MOPEGAL",
            "AraCyc: CPD-11876",
            "BiGG: 3m4hpga",
            "CornCyc: CPD-11876",
            "KEGG: C05583",
            "MetaCyc: CPD-11876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.53,
        "deltagerr": 1.16,
        "formula": "C9H10O4",
        "id": "cpd03313",
        "inchikey": "VISAJVAPYPFKCL-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "3-Methoxy-4-hydroxyphenylglycolaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.95;1:13:9.90",
        "pkb": "1:9:-7.68;1:10:-3.76;1:11:-4.89;1:13:-5.10",
        "smiles": "COc1cc([C@@H](O)C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vanillylmandelic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-4-hydroxymandelate; 3-methoxy-4-hydroxymandelate; 4-hydroxy-3-methoxymandelate; VMA; Vanillylmandelic acid; benzeneacetic acid, alpha,4-dihydroxy-3-methoxy-; vanillyl mandelate; vanillylmandelic acid",
            "AraCyc: VANILLYL_MANDELATE",
            "BiGG: 3mox4hoxm",
            "CornCyc: VANILLYL_MANDELATE",
            "KEGG: C05584",
            "MetaCyc: VANILLYL_MANDELATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -152.23,
        "deltagerr": 1.16,
        "formula": "C9H9O5",
        "id": "cpd03314",
        "inchikey": "CGQCWMIAEPEHNQ-MRVPVSSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Vanillylmandelic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.11;1:10:13.65;1:14:9.91",
        "pkb": "1:10:-4.13;1:12:-4.89;1:14:-5.10",
        "smiles": "COc1cc([C@@H](O)C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentisate aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dihydroxybenzaldehyde; 2,5-dihydroxybenzaldehyde; Gentisate aldehyde; gentisaldehyde; gentisate aldehyde",
            "AlgaGEM: S_Gentisate_32_aldehyde_c",
            "AraGEM: S_Gentisate_32_aldehyde_c",
            "KEGG: C05585",
            "Maize_C4GEM: S_Gentisate_32_aldehyde_c",
            "MetaCyc: CPD-16722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.2,
        "deltagerr": 1.04,
        "formula": "C7H6O3",
        "id": "cpd03315",
        "inchikey": "CLFRCXCBWIQVRN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Gentisate aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.79;1:8:8.76",
        "pkb": "1:7:-5.92;1:8:-5.91;1:10:-7.30",
        "smiles": "O=Cc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxytyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxytyramine; 3-methoxytyramine; methoxytyramine",
            "BiGG: 3moxtyr",
            "ChlamyCyc: CPD-7650",
            "KEGG: C05587",
            "MetaCyc: CPD-7650",
            "PlantCyc: CPD-7650"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.99,
        "deltagerr": 1.08,
        "formula": "C9H14NO2",
        "id": "cpd03316",
        "inchikey": "DIVQKHQLANKJQO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "3-Methoxytyramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.39",
        "pkb": "1:9:9.64;1:10:-4.95;1:11:-5.06",
        "smiles": "COc1cc(CC[NH3+])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Metanephrine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Metanephrine; metanephrine",
            "AlgaGEM: S_L_45_Metanephrine_c",
            "BiGG: mepi",
            "KEGG: C05588",
            "MetaCyc: CPD-11877"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 56.72,
        "deltagerr": 1.5,
        "formula": "C10H16NO3",
        "id": "cpd03317",
        "inchikey": "JWJCTZKFYGDABJ-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "L-Metanephrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.05;1:12:14.21",
        "pkb": "1:4:9.25;1:11:-5.10;1:12:-3.20;1:13:-5.05",
        "smiles": "C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Normetanephrine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Normetanephrine; normetadrenaline; normetanephrine",
            "AlgaGEM: S_L_45_Normetanephrine_c",
            "BiGG: normete__L",
            "KEGG: C05589",
            "MetaCyc: CPD-11875"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 29.63,
        "deltagerr": 1.07,
        "formula": "C9H14NO3",
        "id": "cpd03318",
        "inchikey": "YNYAYWLBAHXHLL-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "L-Normetanephrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.22;1:13:9.99",
        "pkb": "1:9:9.06;1:10:-3.20;1:11:-4.94;1:13:-5.10",
        "smiles": "COc1cc([C@@H](O)C[NH3+])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carboxymethylmuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carboxymethylmuconate",
            "KEGG: C05592"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -151.22,
        "deltagerr": 0.73,
        "formula": "C8H5O6",
        "id": "cpd03319",
        "inchikey": "YISIGATXJQLDCC-WFTYEQLWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "3-Carboxymethylmuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.87;1:8:3.27;1:13:4.47",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/C(=C/C(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyphenylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyphenylacetate; 3-Hydroxyphenylacetic acid; 3-hydroxyphenylacetate; 3-hydroxyphenylacetic acid; m-hydroxyphenylacetate; m-hydroxyphenylacetic acid",
            "BiGG: 3hoxpac",
            "EcoCyc: 3-HYDROXYPHENYLACETATE",
            "KEGG: C05593",
            "MetaCyc: 3-HYDROXYPHENYLACETATE",
            "iRS1563: M_C05593_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.26,
        "deltagerr": 0.65,
        "formula": "C8H7O3",
        "id": "cpd03320",
        "inchikey": "FVMDYYGIDFPZAX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "3-Hydroxyphenylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.47;1:10:4.00",
        "pkb": "1:7:-5.97",
        "smiles": "O=C([O-])Cc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-4-hydroxyphenylethyleneglycol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-4-hydroxyphenylethyleneglycol; 3-methoxy-4-hydroxyphenylglycol; 4-hydroxy-3-methoxyphenylglycol; HMPG; MHPG; MHPG piperazine; MOPEG; hydroxymethoxyphenylglycol; methoxy-hydroxyphenyl glycol; methoxyhydroxyphenylglycol; vanylglycol",
            "AraCyc: CPD-11497",
            "CornCyc: CPD-11497",
            "KEGG: C05594",
            "MaizeCyc: CPD-11497",
            "MetaCyc: CPD-11497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.69,
        "deltagerr": 1.09,
        "formula": "C9H12O4",
        "id": "cpd03321",
        "inchikey": "FBWPWWWZWKPJFL-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "3-Methoxy-4-hydroxyphenylethyleneglycol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.63;1:10:13.74;1:13:9.91",
        "pkb": "1:9:-2.98;1:10:-3.38;1:11:-4.89;1:13:-5.10",
        "smiles": "COc1cc([C@@H](O)CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroxyphenylacetylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphenylacetylglutamate; 4-Hydroxyphenylacetylglutamic acid; p-Hydroxyphenylacetylglutamate; p-Hydroxyphenylacetylglutamic acid",
            "KEGG: C05595"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -79.91,
        "deltagerr": 0.8,
        "formula": "C13H13NO6",
        "id": "cpd03322",
        "inchikey": "CYRKYXZJUIBBJX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "p-Hydroxyphenylacetylglutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.50;1:10:14.09;1:15:4.18;1:19:3.33",
        "pkb": "1:7:-5.96;1:16:-2.46",
        "smiles": "O=C([O-])CCC(NC(=O)Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroxyphenylacetylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphenylacetylglycine; p-Hydroxyphenylacetylglycine",
            "AlgaGEM: S_4_45_Hydroxyphenylacetylglycine_c",
            "AraGEM: S_4_45_Hydroxyphenylacetylglycine_c",
            "KEGG: C05596",
            "Maize_C4GEM: S_4_45_Hydroxyphenylacetylglycine_c",
            "iRS1563: M_C05596_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.27,
        "deltagerr": 0.75,
        "formula": "C10H10NO4",
        "id": "cpd03323",
        "inchikey": "CPPDWYIPKSSNNM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "p-Hydroxyphenylacetylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.50;1:10:15.74;1:13:3.54",
        "pkb": "1:7:-5.96;1:14:-2.93",
        "smiles": "O=C([O-])CNC(=O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylacetylglutamine",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H15N2O4",
        "id": "cpd03324",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Phenylacetylglutamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Phenylacetylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(phenylacetyl)glycine; N-phenacetylglycine; N-phenylacetylglycine; Phenylacetylglycine; glycine, N-(phenylacetyl)-; phenaceturic acid; phenacetylglycine; phenylacetylglycine",
            "AlgaGEM: S_Phenylacetylglycine_c",
            "AraGEM: S_Phenylacetylglycine_c",
            "KEGG: C05598",
            "Maize_C4GEM: S_Phenylacetylglycine_c",
            "MetaCyc: CPD-11715"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 14.95,
        "deltagerr": 0.79,
        "formula": "C10H10NO3",
        "id": "cpd03325",
        "inchikey": "UTYVDVLMYQPLQB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Phenylacetylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.65;1:12:3.99",
        "pkb": "1:13:-2.93",
        "smiles": "O=C([O-])CNC(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyhepta-2,4-dienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-hydroxy-hept-2,4-diene-1,7-dioate; (2Z,4Z)-2-hydroxyhepta-2,4-diene-1,7-dioate; (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate; 2-Hydroxyhepta-2,4-diene-1,7-dioate; 2-Hydroxyhepta-2,4-dienedioate; 2-hydroxy-hept-2,4-diene-1,7-dioate; 2-hydroxyhepta-2,4-diene-1,7-dioate; 2-hydroxyhepta-2,4-dienedioate; HHDD",
            "AlgaGEM: S_2_45_Hydroxyhepta_45_2_44_4_45_dienedioate_c",
            "AraGEM: S_2_45_Hydroxyhepta_45_2_44_4_45_dienedioate_c",
            "BiGG: 2hh24dd",
            "KEGG: C05600",
            "MetaCyc: CPD-787"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -110.06,
        "deltagerr": 0.53,
        "formula": "C7H6O5",
        "id": "cpd03326",
        "inchikey": "ZBCBETMBSDTINL-NWJCXACMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-Hydroxyhepta-2,4-dienedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.87;1:8:3.18;1:11:4.18",
        "pkb": "1:6:-6.09",
        "smiles": "O=C([O-])C/C=C\\C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-2-ketopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4-hydroxy-2-oxoheptanedioate; 2-keto-4-hydroxypimelate; 2-oxo-4-hydroxyhepta-1,7-dioate; 4-Hydroxy-2-ketopimelate; 4-Hydroxy-2-oxo-heptanedioate; 4-Hydroxy-2-oxoheptanedioate; 4-Hydroxy-2-oxoheptanedioic acid; 4-hydroxy-2-ketoheptane-1,7-dioate; 4-hydroxy-2-ketopimelate; 4-hydroxy-2-oxo-heptanedioate",
            "AlgaGEM: S_4_45_Hydroxy_45_2_45_oxo_45_heptanedioate_c",
            "AraGEM: S_4_45_Hydroxy_45_2_45_oxo_45_heptanedioate_c",
            "BiGG: 24dhhed; 4h2kpi",
            "KEGG: C05601",
            "MetaCyc: CPD-804"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -147.43,
        "deltagerr": 0.41,
        "formula": "C7H8O6",
        "id": "cpd03327",
        "inchikey": "HNOAJOYERZTSNK-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "4-Hydroxy-2-ketopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.10;1:9:2.84;1:12:4.01",
        "pkb": "1:5:-2.78;1:7:-9.71",
        "smiles": "O=C([O-])CC[C@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyphenylacetaldoxime",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9NO2",
        "id": "cpd03328",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "4-Hydroxyphenylacetaldoxime",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Leucodopachrome",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Carboxy-2,3-dihydro-5,6-dihydroxyindole; 2-carboxy-2,3-dihydro-5,6-dihydroxyindole; Leucodopachrome; cyclo-Dopa; cyclo-dopa; leucodopachrome",
            "AraCyc: CPD-8652",
            "BiGG: 2c23dh56dhoxin",
            "CornCyc: CPD-8652",
            "KEGG: C05604",
            "MetaCyc: CPD-8652"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.28,
        "deltagerr": 2.09,
        "formula": "C9H8NO4",
        "id": "cpd03330",
        "inchikey": "JDWYRSDDJVCWPB-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Leucodopachrome",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.29;1:11:13.30;1:12:9.71;1:13:1.99",
        "pkb": "1:5:5.27;1:11:-6.65;1:12:-6.31",
        "smiles": "O=C([O-])[C@@H]1Cc2cc(O)c(O)cc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_482",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Phenyllactate; PLCT; Phenyllactate; phenyllactate; phenyllactic acid",
            "KEGG: C05607",
            "MetaCyc: CPD-7999",
            "iAO358: cll_482; cll_483"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.8,
        "deltagerr": 0.6,
        "formula": "C9H9O3",
        "id": "cpd03331",
        "inchikey": "VOXXWSYKYCBWHO-MRVPVSSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "PLCT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.02;1:11:14.19",
        "pkb": "1:11:-3.84",
        "smiles": "O=C([O-])[C@H](O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Coumaraldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxycinnamyl aldehyde; 4-coumaraldehyde; coumaraldehyde; p-Coumaraldehyde; p-coumaraldehyde",
            "AraCyc: COUMARALDEHYDE",
            "BrachyCyc: COUMARALDEHYDE",
            "ChlamyCyc: COUMARALDEHYDE",
            "KEGG: C05608",
            "MetaCyc: COUMARALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.38,
        "deltagerr": 0.82,
        "formula": "C9H8O2",
        "id": "cpd03332",
        "inchikey": "CJXMVKYNVIGQBS-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "p-Coumaraldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.05",
        "pkb": "1:7:-6.35;1:11:-4.33",
        "smiles": "O=C/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinapaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Sinapaldehyde; Sinapoyl aldehyde; sinapaldehyde; sinapinaldehyde",
            "AraCyc: SINAPALDEHYDE",
            "BrachyCyc: SINAPALDEHYDE",
            "ChlamyCyc: SINAPALDEHYDE",
            "KEGG: C05610",
            "MetaCyc: SINAPALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.48,
        "deltagerr": 1.88,
        "formula": "C11H12O4",
        "id": "cpd03333",
        "inchikey": "CDICDSOGTRCHMG-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Sinapaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.94",
        "pkb": "1:7:-4.94;1:9:-5.54;1:11:-5.81;1:15:-4.24",
        "smiles": "COc1cc(/C=C/C=O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-Methylgallate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-Methylgallate; 3-O-Methylgallic acid; 3-O-methylgallate",
            "KEGG: C05616",
            "MetaCyc: CPD-721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.59,
        "deltagerr": 1.38,
        "formula": "C8H7O5",
        "id": "cpd03335",
        "inchikey": "KWCCUYSXAYTNKA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "3-O-Methylgallate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.24;1:10:9.59;1:11:3.94",
        "pkb": "1:4:-4.91;1:7:-5.52;1:10:-6.10",
        "smiles": "COc1cc(C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chlorocatechol; 3-chloro-1,2-benzenediol; 3-chlorobenzene-1,2-diol; 3-chlorocatechol",
            "KEGG: C05618",
            "MetaCyc: CPD-9151",
            "iRS1563: M_C05618_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.38,
        "deltagerr": 1.02,
        "formula": "C6H5ClO2",
        "id": "cpd03336",
        "inchikey": "GQKDZDYQXPOXEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "3-Chlorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.12;1:6:11.84",
        "pkb": "1:4:-7.05;1:6:-6.63",
        "smiles": "Oc1cccc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyferulate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyferulate; 5-Hydroxyferulic acid methyl ester; 5-hydroxy ferulic acid; 5-hydroxyferulate",
            "AraCyc: 5-HYDROXY-FERULIC-ACID",
            "BrachyCyc: 5-HYDROXY-FERULIC-ACID",
            "ChlamyCyc: 5-HYDROXY-FERULIC-ACID",
            "KEGG: C05619",
            "MetaCyc: 5-HYDROXY-FERULIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.26,
        "deltagerr": 1.42,
        "formula": "C10H9O5",
        "id": "cpd03337",
        "inchikey": "YFXWTVLDSKSYLW-NSCUHMNNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "5-Hydroxyferulate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.11;1:10:9.48;1:14:3.30",
        "pkb": "1:7:-4.91;1:9:-5.41;1:10:-6.06",
        "smiles": "COc1cc(/C=C/C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-phenylalanine",
            "KEGG: C05620"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 36.62,
        "deltagerr": 0.71,
        "formula": "C11H12NO3",
        "id": "cpd03338",
        "inchikey": "CBQJSKKFNMDLON-SNVBAGLBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "N-Acetyl-D-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.02;1:12:14.29",
        "pkb": "1:15:-1.98",
        "smiles": "CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonylapiin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]; Apigenin 7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]; Malonylapiin",
            "KEGG: C05622"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -502.95,
        "deltagerr": 4.0,
        "formula": "C29H29O17",
        "id": "cpd03339",
        "inchikey": "JNAHTYWPEQLJRT-CQRLEKJLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "Malonylapiin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.30;1:26:8.74;1:29:13.31;1:33:14.15;1:36:11.81;1:40:12.66;1:43:15.21;1:45:3.37",
        "pkb": "1:12:-6.43;1:26:-6.39;1:29:-3.69;1:33:-3.65;1:36:-4.04;1:40:-4.03;1:43:-3.14",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isotrifoliin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy- 4H-1-benzopyran-4-one; 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one; Isoquercitrin; Isotrifoliin; Quercetin 3-O-glucoside; quercetin 3'-O-glucoside",
            "AraCyc: CPD-11684",
            "AraGEM: S_Quercetin_32_3_45_O_45_glucoside_c",
            "KEGG: C05623",
            "Maize_C4GEM: S_Quercetin_32_3_45_O_45_glucoside_c",
            "MetaCyc: CPD-11684"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -335.32,
        "deltagerr": 3.36,
        "formula": "C21H19O12",
        "id": "cpd03340",
        "inchikey": "OPJZLUXFQFQYAI-GNPVFZCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Isotrifoliin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.42;1:9:12.42;1:10:13.23;1:11:15.03;1:30:7.87;1:31:8.66;1:32:6.37;1:33:11.84",
        "pkb": "1:8:-3.68;1:9:-3.95;1:10:-3.65;1:11:-2.98;1:30:-6.40;1:31:-6.74;1:32:-7.70;1:33:-6.32",
        "smiles": "O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rutin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; Phytomelin; Quercetin 3-rutinoside; Quercetin-3-rutinoside; Rutin; Rutoside; hydroxyethylrutoside; quercetin 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]; quercetin 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]; quercetin 3-O-rutinoside; rutin; sophorin",
            "AraCyc: RUTIN",
            "CornCyc: RUTIN",
            "KEGG: C05625",
            "MetaCyc: RUTIN",
            "PlantCyc: RUTIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -457.81,
        "deltagerr": 4.5,
        "formula": "C27H29O16",
        "id": "cpd03341",
        "inchikey": "IKGXIBQEEMLURG-NVPNHPEKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Rutin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:7.87;1:18:6.37;1:20:8.66;1:21:11.73;1:29:12.21;1:30:13.63;1:42:14.21;1:43:12.67",
        "pkb": "1:17:-6.40;1:18:-7.70;1:20:-6.74;1:21:-6.32;1:29:-3.95;1:30:-3.68;1:42:-3.68;1:43:-3.95",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Vinylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxystyrene; 4-Vinylphenol; 4-hydroxystyrene; 4-vinylphenol",
            "AlgaGEM: S_4_45_Hydroxystyrene_c",
            "AraGEM: S_4_45_Hydroxystyrene_c",
            "KEGG: C05627",
            "Maize_C4GEM: S_4_45_Hydroxystyrene_c",
            "MetaCyc: CPD-1075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.6,
        "deltagerr": 0.79,
        "formula": "C8H8O",
        "id": "cpd03342",
        "inchikey": "FUGYGGDSWSUORM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "4-Vinylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.56",
        "pkb": "1:7:-5.95",
        "smiles": "C=Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pppn",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phenyl-propionic acid; 3-Phenylpropanoic acid; 3-Phenylpropionic acid; 3-phenylpropanoate; 3-phenylpropionate; 3-phenylpropionic acid; HCA; Phenylpropanoate; hydrocinnamate; hydrocinnamic acid; phenylpropanoate",
            "BiGG: pppn",
            "CornCyc: 3-PHENYLPROPIONATE",
            "EcoCyc: 3-PHENYLPROPIONATE",
            "KEGG: C05629",
            "MetaCyc: 3-PHENYLPROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.15,
        "deltagerr": 0.62,
        "formula": "C9H9O2",
        "id": "cpd03343",
        "inchikey": "XMIIGOLPHOKFCH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Phenylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.73",
        "pkb": "",
        "smiles": "O=C([O-])CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eriodictyol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-eriodictyol; Eriodictyol; eriodictyol",
            "AraCyc: CPD-6994",
            "BrachyCyc: CPD-6994",
            "CornCyc: CPD-6994",
            "KEGG: C05631",
            "MetaCyc: CPD-6994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.8,
        "deltagerr": 3.15,
        "formula": "C15H12O6",
        "id": "cpd03344",
        "inchikey": "SBHXYTNGIZCORC-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Eriodictyol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.22;1:12:9.05;1:14:7.85;1:20:12.66;1:21:9.69",
        "pkb": "1:3:-4.95;1:10:-7.89;1:12:-5.06;1:14:-6.38;1:20:-6.29;1:21:-6.30",
        "smiles": "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyindoleacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyindoleacetaldehyde; 5-hydroxyindole acetaldehyde",
            "AraCyc: 5-HYDROXYINDOLE_ACETALDEHYDE",
            "BiGG: 5hoxindact",
            "BrachyCyc: 5-HYDROXYINDOLE_ACETALDEHYDE",
            "KEGG: C05634",
            "MetaCyc: 5-HYDROXYINDOLE_ACETALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.57,
        "deltagerr": 1.22,
        "formula": "C10H9NO2",
        "id": "cpd03345",
        "inchikey": "OBFAPCIUSYHFIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "5-Hydroxyindoleacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.16;1:10:9.55;1:11:15.02",
        "pkb": "1:10:-5.51;1:13:-7.05",
        "smiles": "O=CCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyindoleacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Indole-3-acetic acid, 5-hydroxy-; 5-Hydroxyindoleacetate; 5-hydroxyindole acetate; 5-hydroxyindoleacetic acid",
            "AraCyc: 5-HYDROXYINDOLE_ACETATE",
            "BiGG: 5hoxindoa",
            "CornCyc: 5-HYDROXYINDOLE_ACETATE",
            "KEGG: C05635",
            "MetaCyc: 5-HYDROXYINDOLE_ACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 0.1,
        "deltagerr": 1.21,
        "formula": "C10H8NO3",
        "id": "cpd03346",
        "inchikey": "DUUGKQCEGZLZNO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "5-Hydroxyindoleacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.37;1:10:9.56;1:14:4.22",
        "pkb": "1:10:-5.51",
        "smiles": "O=C([O-])Cc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxykynurenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxykynurenamine",
            "AlgaGEM: S_3_45_Hydroxykynurenamine_c",
            "AraGEM: S_3_45_Hydroxykynurenamine_c",
            "BiGG: 3hxkynam",
            "KEGG: C05636",
            "Maize_C4GEM: S_3_45_Hydroxykynurenamine_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 78.22,
        "deltagerr": 1.13,
        "formula": "C9H13N2O2",
        "id": "cpd03347",
        "inchikey": "ODOPEICAGBYCFH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "3-Hydroxykynurenamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.38;1:10:9.98;1:13:18.69",
        "pkb": "1:7:-9.91;1:10:-6.06;1:12:9.33;1:13:2.76",
        "smiles": "Nc1c(O)cccc1C(=O)CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoline-4,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-Dihydroxyquinoline; Quinoline-4,8-diol",
            "AlgaGEM: S_4_44_8_45_Dihydroxyquinoline_c",
            "BiGG: 48dhoxquin",
            "KEGG: C05637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.27,
        "deltagerr": 1.44,
        "formula": "C9H7NO2",
        "id": "cpd03348",
        "inchikey": "PYELIMVFIITPER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Quinoline-4,8-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.67;1:11:9.14",
        "pkb": "1:6:3.50;1:8:-4.19;1:11:-5.15",
        "smiles": "Oc1ccnc2c(O)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxykynurenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxykynurenamine",
            "AlgaGEM: S_5_45_Hydroxykynurenamine_c",
            "BiGG: 5hxkynam",
            "KEGG: C05638"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 78.22,
        "deltagerr": 1.13,
        "formula": "C9H13N2O2",
        "id": "cpd03349",
        "inchikey": "JANBBPTXDKFOQR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "5-Hydroxykynurenamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.37;1:12:10.01",
        "pkb": "1:8:3.53;1:12:-6.34;1:13:9.34",
        "smiles": "Nc1ccc(O)cc1C(=O)CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoline-4,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-Dihydroxyquinoline; Quinoline-4,6-diol",
            "AlgaGEM: S_4_44_6_45_Dihydroxyquinoline_c",
            "BiGG: 46dhoxquin",
            "KEGG: C05639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.28,
        "deltagerr": 1.44,
        "formula": "C9H7NO2",
        "id": "cpd03350",
        "inchikey": "XFALURCRIGINGT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Quinoline-4,6-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.07;1:12:9.51",
        "pkb": "1:6:2.84;1:8:-4.21;1:12:-5.49",
        "smiles": "Oc1ccc2nccc(O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnavalininate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylate; Cinnabarinic acid; Cinnavalininate; cinnabarinate; cinnabarinic acid",
            "AlgaGEM: S_Cinnavalininate_c",
            "AraGEM: S_Cinnavalininate_c",
            "KEGG: C05640",
            "Maize_C4GEM: S_Cinnavalininate_c",
            "MetaCyc: CPD-16175"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -142.93,
        "deltagerr": 3.15,
        "formula": "C14H6N2O6",
        "id": "cpd03351",
        "inchikey": "FSBKJYLVDRVPTK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Cinnavalininate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.94;1:13:2.15;1:21:3.87",
        "pkb": "1:4:-8.53;1:5:-7.87;1:12:-8.02;1:17:-4.93",
        "smiles": "Nc1c(C(=O)[O-])c2nc3c(C(=O)[O-])cccc3oc-2cc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formyl-N-acetyl-5-methoxykynurenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: AFMK; Formyl-N-acetyl-5-methoxykynurenamine; N-acetyl-N-formyl-5-methoxykynuramine; N-acetyl-N-formyl-5-methoxykynurenamine; N1-acetyl-N2-formyl-5-methoxykynuramine; formyl-N-acetyl-5-methoxykynurenamine",
            "AraCyc: CPD-12022",
            "BiGG: fna5moxam",
            "CornCyc: CPD-12022",
            "KEGG: C05642",
            "MetaCyc: CPD-12022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.04,
        "deltagerr": 1.58,
        "formula": "C13H16N2O4",
        "id": "cpd03353",
        "inchikey": "JYWNYMJKURVPFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Formyl-N-acetyl-5-methoxykynurenamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.28;1:8:15.91;1:16:15.09",
        "pkb": "1:9:-7.77;1:12:-5.02;1:14:-4.33;1:19:-1.57",
        "smiles": "COc1ccc(NC=O)c(C(=O)CCNC(C)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxymelatonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxymelatonin; 6-hydroxymelatonin",
            "AraCyc: CPD-12014",
            "BiGG: 6hoxmelatn",
            "CornCyc: CPD-12014",
            "KEGG: C05643",
            "MetaCyc: CPD-12014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.3,
        "deltagerr": 1.52,
        "formula": "C13H16N2O3",
        "id": "cpd03354",
        "inchikey": "OMYMRCXOJJZYKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "6-Hydroxymelatonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.41;1:14:15.89;1:18:9.29",
        "pkb": "1:10:-4.90;1:16:-1.57;1:18:-5.18",
        "smiles": "COc1cc2c(CCNC(C)=O)c[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylindolepyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylindolepyruvate",
            "KEGG: C05644"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 43.03,
        "deltagerr": 1.06,
        "formula": "C12H10NO3",
        "id": "cpd03355",
        "inchikey": "VSANSNPZLCXLRK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "3-Methylindolepyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:10:17.90;1:13:3.55",
        "pkb": "1:15:-9.83",
        "smiles": "CC(C(=O)C(=O)[O-])c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate; 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate",
            "BiGG: 42A3HP24DB",
            "BrachyCyc: CPD-11552",
            "CornCyc: CPD-11552",
            "KEGG: C05645",
            "MetaCyc: CPD-11552"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.97,
        "deltagerr": 1.11,
        "formula": "C10H8NO5",
        "id": "cpd03356",
        "inchikey": "YCJNYHCCOXVYAF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.63;1:7:9.39;1:11:10.22;1:16:1.90",
        "pkb": "1:6:3.34;1:8:-9.34;1:11:-6.06",
        "smiles": "Nc1c(O)cccc1C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyindolepyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyindolepyruvate",
            "KEGG: C05646"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.91,
        "deltagerr": 1.22,
        "formula": "C11H8NO4",
        "id": "cpd03357",
        "inchikey": "HKNXPMPZYQXTDD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "5-Hydroxyindolepyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.34;1:10:15.87;1:13:3.14;1:16:9.55",
        "pkb": "1:14:-9.76;1:16:-5.51",
        "smiles": "O=C([O-])C(=O)Cc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formyl-5-hydroxykynurenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Formyl-5-hydroxykynurenamine",
            "AlgaGEM: S_Formyl_45_5_45_hydroxykynurenamine_c",
            "BiGG: f5hoxkyn",
            "KEGG: C05647"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 49.7,
        "deltagerr": 1.4,
        "formula": "C10H13N2O3",
        "id": "cpd03358",
        "inchikey": "CKAXPTWYSHDIBN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Formyl-5-hydroxykynurenamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.20;1:8:16.25;1:12:8.85",
        "pkb": "1:9:-8.18;1:12:-5.97;1:14:-4.49;1:15:9.61",
        "smiles": "[NH3+]CCC(=O)c1cc(O)ccc1NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-N-formylkynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-N-formyl-L-kynurenine; 5-Hydroxy-N-formylkynurenine",
            "AlgaGEM: S_5_45_Hydroxy_45_N_45_formylkynurenine_c",
            "BiGG: 5hoxnfkyn",
            "KEGG: C05648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.66,
        "deltagerr": 1.29,
        "formula": "C11H12N2O5",
        "id": "cpd03359",
        "inchikey": "LSTOUSIIVKMJBU-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "5-Hydroxy-N-formylkynurenine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.21;1:7:16.29;1:13:8.66;1:17:1.39",
        "pkb": "1:8:-8.18;1:13:-5.97;1:14:-4.49;1:16:9.27",
        "smiles": "[NH3+][C@@H](CC(=O)c1cc(O)ccc1NC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydropteridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dihydropteridine; 6,7-dihydropteridine; 67-DIHYDROPTERIDINE; Dihydropteridine; dihydropteridine",
            "BiGG: dhptdn",
            "EcoCyc: 67-DIHYDROPTERIDINE",
            "KEGG: C05649",
            "MetaCyc: 67-DIHYDROPTERIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.36,
        "deltagerr": 3.0,
        "formula": "C6H6N4",
        "id": "cpd03360",
        "inchikey": "KVDQMARGGBLIJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Dihydropteridine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:2.46;1:6:-9.83;1:7:-4.94",
        "smiles": "c1ncc2c(n1)=NCCN=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydropteridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8-Tetrahydropteridine; 5,6,7,8-tetrahydropteridine; 5678-TETRAHYDROPTERIDINE; Tetrahydropteridine; tetrahydropteridine",
            "BiGG: thptdn",
            "EcoCyc: 5678-TETRAHYDROPTERIDINE",
            "KEGG: C05650",
            "MetaCyc: 5678-TETRAHYDROPTERIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.43,
        "deltagerr": 2.51,
        "formula": "C6H8N4",
        "id": "cpd03361",
        "inchikey": "IDAICLIJTRXNER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Tetrahydropteridine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.35",
        "pkb": "1:4:-8.01;1:5:-1.49;1:7:5.42",
        "smiles": "c1ncc2c(n1)NCCN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxykynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-L-kynurenine; 5-Hydroxykynurenine",
            "AlgaGEM: S_5_45_Hydroxykynurenine_c",
            "BiGG: 5hxkyn",
            "KEGG: C05651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.97,
        "deltagerr": 1.12,
        "formula": "C10H12N2O4",
        "id": "cpd03362",
        "inchikey": "OTDQYOVYQQZAJL-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "5-Hydroxykynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.42;1:12:9.89;1:15:0.98",
        "pkb": "1:8:4.14;1:12:-6.34;1:14:8.91",
        "smiles": "Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate",
            "KEGG: C05652"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.97,
        "deltagerr": 1.11,
        "formula": "C10H8NO5",
        "id": "cpd03363",
        "inchikey": "MISPYSDHCLFNAO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.38;1:12:10.23;1:16:1.98",
        "pkb": "1:6:-9.45;1:8:4.03;1:12:-6.34",
        "smiles": "Nc1ccc(O)cc1C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Formylamino)-benzoic acid; Formylanthranilate; N-Formylanthranilate; N-formylanthranilate",
            "BiGG: nformanth",
            "KEGG: C05653",
            "MetaCyc: N-FORMYLANTHRANILATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.37,
        "deltagerr": 1.27,
        "formula": "C8H6NO3",
        "id": "cpd03364",
        "inchikey": "LLLPDUXGHXIXIW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Formylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.01;1:8:3.57",
        "pkb": "1:12:-4.54",
        "smiles": "O=CNc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(2'-Formylethyl)-4,6-dihydroxypicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(2'-Formylethyl)-4,6-dihydroxypicolinate; 5-(beta-Formylethyl)-4,6-dihydroxypicolinate",
            "KEGG: C05654"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.81,
        "deltagerr": 0.95,
        "formula": "C9H8NO5",
        "id": "cpd03365",
        "inchikey": "KJVDAGWOPCLJNY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "5-(2'-Formylethyl)-4,6-dihydroxypicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.36;1:10:3.50;1:11:9.99;1:13:17.68",
        "pkb": "1:7:-5.11;1:11:-4.57;1:15:-6.98",
        "smiles": "O=CCCc1c(O)cc(C(=O)[O-])[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate; 5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate",
            "KEGG: C05655"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -150.67,
        "deltagerr": 0.94,
        "formula": "C9H7NO6",
        "id": "cpd03366",
        "inchikey": "MEACACCQPBWCOO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.37;1:10:3.25;1:11:9.98;1:15:4.08",
        "pkb": "1:7:-5.11;1:11:-4.62",
        "smiles": "O=C([O-])CCc1c(O)cc(C(=O)[O-])[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate; 5-(gamma-Carboxy-gamma-oxopropyl)-4,6-dihydroxypicolinate",
            "AlgaGEM: S_5_45__40_3_39__45_Carboxy_45_3_39__45_oxopropyl_41__45_4_44_6_45_dihydroxypicolinate_c",
            "AraGEM: S_5_45__40_3_39__45_Carboxy_45_3_39__45_oxopropyl_41__45_4_44_6_45_dihydroxypicolinate_c",
            "KEGG: C05656",
            "Maize_C4GEM: S_5_45__40_3_39__45_Carboxy_45_3_39__45_oxopropyl_41__45_4_44_6_45_dihydroxypicolinate_c",
            "iRS1563: M_C05656_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -178.68,
        "deltagerr": 1.01,
        "formula": "C10H7NO7",
        "id": "cpd03367",
        "inchikey": "VWBAKCRPXQBUFQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.36;1:10:3.48;1:11:9.87;1:17:2.60",
        "pkb": "1:7:-5.11;1:11:-4.65;1:16:-9.67",
        "smiles": "O=C([O-])C(=O)CCc1c(O)cc(C(=O)[O-])[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyindolelactate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxyindolelactate",
            "KEGG: C05657"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -17.1,
        "deltagerr": 1.22,
        "formula": "C11H10NO4",
        "id": "cpd03368",
        "inchikey": "QVXYTCLWWRPFPW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "6-Hydroxyindolelactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.11;1:13:3.77;1:14:14.17;1:16:9.52",
        "pkb": "1:14:-3.85;1:16:-5.53",
        "smiles": "O=C([O-])C(O)Cc1c[nH]c2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indoxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Indol-3-ol; Indoxyl; indole-3-ol; indoxyl",
            "KEGG: C05658",
            "MetaCyc: INDOXYL",
            "PlantCyc: INDOXYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.22,
        "deltagerr": 1.46,
        "formula": "C8H7NO",
        "id": "cpd03369",
        "inchikey": "PCKPVGOLPKLUHR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Indoxyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.37;1:10:9.15",
        "pkb": "1:10:-6.27",
        "smiles": "Oc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-MeOT",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-MeOT; 5-Methoxytryptamine; 5-methoxytryptamine; O-methylserotonin; methoxytryptamine; mexamine",
            "AlgaGEM: S_5_45_Methoxytryptamine_c",
            "AraGEM: S_5_45_Methoxytryptamine_c",
            "KEGG: C05659",
            "Maize_C4GEM: S_5_45_Methoxytryptamine_c",
            "MetaCyc: CPD-12018"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.59,
        "deltagerr": 1.29,
        "formula": "C11H15N2O",
        "id": "cpd03370",
        "inchikey": "JTEJPPKMYBDEMY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "5-MeOT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.45",
        "pkb": "1:10:-4.88;1:14:9.76",
        "smiles": "COc1ccc2[nH]cc(CC[NH3+])c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methoxyindoleacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methoxyindoleacetate; 5-Methoxyindoleacetic acid; 5-methoxyindole acetate; 5-methoxyindole acetic acid",
            "AlgaGEM: S_5_45_Methoxyindoleacetate_c",
            "BiGG: 5moxact",
            "KEGG: C05660",
            "MetaCyc: CPD-12020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.42,
        "deltagerr": 1.3,
        "formula": "C11H10NO3",
        "id": "cpd03371",
        "inchikey": "COCNDHOPIHDTHK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "5-Methoxyindoleacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.52;1:13:4.30",
        "pkb": "1:14:-4.83",
        "smiles": "COc1ccc2[nH]cc(CC(=O)[O-])c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hicit",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-1-Hydroxy-1,2,4-butanetricarboxylate; (-)-1-hydroxy-1,2,4-butanetricarboxylate; (-)-threo-Homoisocitrate; (-)-threo-isohomocitrate; (1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate; (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate; (1R,2S)-homoisocitrate; 1-(R)-hydroxy-2-(S)-1,2,4-butanetricarboxylic acid; 1-Hydroxybutane-1,2,4-tricarboxylate; 1-hydroxy-1,2,4-butanetricarboxylate; 1-hydroxybutane-1,2,4-tricarboxylate; 2-hydroxy-3-carboxyadipate; 3-Carboxy-2-hydroxyadipate; Homoisocitrate; homo-I-cit; homo-iso-citrate; homoisocitrate; threo-isohomocitrate",
            "BiGG: hicit; ihcit_T",
            "KEGG: C05662",
            "MetaCyc: HOMO-I-CIT",
            "RiceCyc: HOMO-I-CIT",
            "SorghumCyc: HOMO-I-CIT"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -207.75,
        "deltagerr": 0.5,
        "formula": "C7H7O7",
        "id": "cpd03372",
        "inchikey": "OEJZZCGRGVFWHK-WVZVXSGGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Homoisocitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.20;1:11:3.12;1:13:3.93;1:14:14.05",
        "pkb": "1:14:-4.01",
        "smiles": "O=C([O-])CC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxykynurenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-Dihydroxyquinaldic acid; 6-Hydroxykynurenate; 6-Hydroxykynurenic acid; C08480",
            "KEGG: C05663; C08480"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.32,
        "deltagerr": 1.47,
        "formula": "C10H6NO4",
        "id": "cpd03373",
        "inchikey": "CQUUHDQRJWXDPY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "6-Hydroxykynurenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.71;1:13:9.48;1:15:0.96",
        "pkb": "1:3:4.26;1:10:-4.74;1:13:-5.50",
        "smiles": "O=C([O-])c1cc(O)c2cc(O)ccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxypropanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypropanoyl coenzymeA; 3-Hydroxypropanoyl-CoA; 3-Hydroxypropionyl coenzyme A; 3-Hydroxypropionyl-CoA; 3-hydroxypropanoyl coenzymeA; 3-hydroxypropanoyl-CoA; 3-hydroxypropionyl-CoA; 3-hydroxypropionyl-coenzyme A; beta-Hydroxypropionyl-CoA",
            "AraCyc: 3-HYDROXY-PROPIONYL-COA",
            "BiGG: 3hpcoa",
            "BrachyCyc: 3-HYDROXY-PROPIONYL-COA",
            "KEGG: C05668",
            "MetaCyc: 3-HYDROXY-PROPIONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -458.49,
        "deltagerr": 1.84,
        "formula": "C24H36N7O18P3S",
        "id": "cpd03375",
        "inchikey": "BERBFZCUSMQABM-IEXPHMLFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "3-Hydroxypropanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Nitropropanoate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4NO4",
        "id": "cpd03376",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "beta-Nitropropanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-Aminopropiononitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-cyanoethylamine; 3-Aminopropiononitrile; 3-amino-propatenitrile; 3-amino-propionitrile,; 3-aminopropanenitrile; 3-aminopropionitrile; aminopropionitrile; beta-Aminopropionitrile; beta-alaminenitrile; beta-alaninenitrile; beta-aminopropionitrile; beta-cyanoethylamine",
            "KEGG: C05670",
            "MetaCyc: BETA-AMINOPROPIONITRILE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 6.49,
        "deltagerr": 4.93,
        "formula": "C3H7N2",
        "id": "cpd03377",
        "inchikey": "AGSPXMVUFBBBMO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 71.0,
        "name": "3-Aminopropiononitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:7.85",
        "smiles": "N#CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2a3pp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-phosphonopropanoate; 2-amino-3-phosphonopropanoate; 2-amino-3-phosphonopropionate; 3-phosphonoalanine; DL-2-amino-3-phosphonopropanoate; DL-2-amino-3-phosphonoproprionate; Phosphonoalanine; phosphonoalanine",
            "BiGG: 2a3pp",
            "EcoCyc: CPD0-1615",
            "KEGG: C05672",
            "MetaCyc: CPD0-1615",
            "iSB619: 2a3pp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.32,
        "deltagerr": 1.71,
        "formula": "C3H7NO5P",
        "id": "cpd03378",
        "inchikey": "LBTABPSJONFLPO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Phosphonoalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.30;1:7:8.23;1:9:1.40",
        "pkb": "1:10:9.83",
        "smiles": "[NH3+]C(CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMPciliatine",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-2-aminoethylphosphonate; CMPciliatine",
            "AlgaGEM: S_CMP_45_2_45_aminoethylphosphonate_c",
            "AraGEM: S_CMP_45_2_45_aminoethylphosphonate_c",
            "BiGG: cmp2amep",
            "KEGG: C05673",
            "Maize_C4GEM: S_CMP_45_2_45_aminoethylphosphonate_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H19N4O10P2",
        "id": "cpd03379",
        "inchikey": "FBADRUOBFLBKJQ-PEBGCTIMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "CMPciliatine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.57;1:14:14.03;1:17:19.22;1:20:3.17;1:24:1.71",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66;1:27:11.00",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-2-trimethylaminoethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-2-trimethylaminoethylphosphonate; CMP-N-trimethyl-2-aminoethylphosphonate",
            "BiGG: cmpntm2amep",
            "KEGG: C05674",
            "iRS1563: M_C05674_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H25N4O10P2",
        "id": "cpd03380",
        "inchikey": "RNUGPSIGKYHQNQ-OJAKKHQRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 471.0,
        "name": "CMP-2-trimethylaminoethylphosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.56;1:14:14.03;1:17:19.22;1:20:3.22;1:24:1.88",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66",
        "smiles": "C[N+](C)(C)CCP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-2-aminoethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-amino-1-hydroxyethyl)phosphonate; 1-Hydroxy-2-aminoethylphosphonate",
            "KEGG: C05678",
            "MetaCyc: CPD-16526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.22,
        "deltagerr": 1.73,
        "formula": "C2H8NO4P",
        "id": "cpd03381",
        "inchikey": "RTTXIBKRJFIBBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "1-Hydroxy-2-aminoethylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:7.63;1:4:1.01;1:7:14.00",
        "pkb": "1:7:-4.07;1:8:9.87",
        "smiles": "[NH3+]CC(O)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylaminoethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylaminoethylphosphonate; N-Monomethyl-2-aminoethylphosphonate",
            "KEGG: C05679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.7,
        "deltagerr": 2.01,
        "formula": "C3H10NO3P",
        "id": "cpd03382",
        "inchikey": "KMMKKNKMHUQJAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "2-Methylaminoethylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.86;1:5:1.29",
        "pkb": "1:7:10.59",
        "smiles": "C[NH2+]CCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dimethylaminoethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dimethylaminoethylphosphonate; N-Dimethyl-2-aminoethylphosphonate",
            "KEGG: C05680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.56,
        "deltagerr": 1.28,
        "formula": "C4H12NO3P",
        "id": "cpd03383",
        "inchikey": "QVUUJUCAEDDQDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "2-Dimethylaminoethylphosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:7.75;1:5:1.20",
        "pkb": "1:7:9.85",
        "smiles": "C[NH+](C)CCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceramide ciliatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide 2-aminoethylphosphonate; Ceramide ciliatine",
            "KEGG: C05681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H42N2O5PR",
        "id": "cpd03384",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "Ceramide ciliatine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.20;1:7:14.15;1:13:1.21",
        "pkb": "1:7:-3.17;1:11:1.96;1:30:11.01",
        "smiles": "*C(=O)N[C@@H](COP(=O)([O-])CC[NH3+])[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosfonet",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosfonet; Phosphonoacetate; Phosphonoacetic acid; phosphonoacetate",
            "EcoCyc: CPD-764",
            "KEGG: C05682",
            "MetaCyc: CPD-764",
            "PlantCyc: CPD-764"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -253.72,
        "deltagerr": 1.69,
        "formula": "C2H3O5P",
        "id": "cpd03385",
        "inchikey": "XUYJLQHKOGNDPB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Fosfonet",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.18;1:6:8.46;1:7:1.64",
        "pkb": "",
        "smiles": "O=C([O-])CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminoethylphosphocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoethylphosphocholate",
            "KEGG: C05683"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -316.85,
        "deltagerr": 7.15,
        "formula": "C26H45NO7P",
        "id": "cpd03386",
        "inchikey": "BGUPNWPPECTFDP-RUUYYOGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "2-Aminoethylphosphocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.30;1:27:15.86;1:34:8.27;1:35:1.79",
        "pkb": "1:9:-0.63;1:15:-0.12;1:19:-1.62;1:30:-1.10",
        "smiles": "C[C@H](CCC(=O)NCCP(=O)([O-])O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenite",
        "abstract_compound": null,
        "aliases": [
            "Name: SeO32-; Selenite; Selenite ion; selenite",
            "AraCyc: SELENITE",
            "BiGG: slnt",
            "CornCyc: SELENITE",
            "KEGG: C05684",
            "MetaCyc: SELENITE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O3Se",
        "id": "cpd03387",
        "inchikey": "MCAHWIHFGHIESP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Selenite",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.20;1:4:6.80",
        "pkb": "",
        "smiles": "O=[Se]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenylylselenate",
        "abstract_compound": null,
        "aliases": [
            "Name: APSe; Adenosine-5'-phosphoselenate; Adenylylselenate; adenosine 5'-phosphoselenate; adenosine phosphoselenate; adenosine-5'-phosphoselenate; adenylyl-selenate; adenylylselenate",
            "AraCyc: CPD-13713",
            "BiGG: adsel",
            "CornCyc: CPD-13713",
            "KEGG: C05686",
            "MetaCyc: CPD-13713"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O10PSe",
        "id": "cpd03388",
        "inchikey": "XCADVMZZFPIERR-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "Adenylylselenate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:22:1.65;1:25:-3.50",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.92;1:16:-6.38;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O[Se](=O)(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selcys",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Selenyl-DL-alanine; Alanine, 3-selenyl-, (+-)-; D,L-selenocysteine; L-Selenocysteine; L-selenocysteine; Selenium-cystine; Selenocysteine; selenocysteine",
            "AraCyc: L-SELENOCYSTEINE",
            "BiGG: scys__L; selcys",
            "BrachyCyc: L-SELENOCYSTEINE",
            "KEGG: C05688",
            "MetaCyc: CPD0-1561; L-SELENOCYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO2Se",
        "id": "cpd03389",
        "inchikey": "ZKZBPNGNEQAJSX-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27371",
        "mass": 168.0,
        "name": "Selenocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.27;1:7:10.08",
        "pkb": "1:6:8.40",
        "smiles": "[NH3+][C@@H](C[SeH])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Se-Methylselenocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Se-Methyl-L-selenocysteine; Se-Methylselenocysteine; Se-methyl-L-selenocysteine; Se-methylselenocysteine; methylselenocysteine; selenomethylselenocysteine",
            "AlgaGEM: S_Se_45_Methylselenocysteine_c",
            "AraGEM: S_Se_45_Methylselenocysteine_c",
            "KEGG: C05689; C08293",
            "MetaCyc: CPD-12024",
            "PlantCyc: CPD-12024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO2Se",
        "id": "cpd03390",
        "inchikey": "XDSSPSLGNGIIHP-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Se-Methylselenocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.46",
        "pkb": "1:7:8.40",
        "smiles": "C[Se]C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Se-Methylselenomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Se-Me L-selenomethionine; Se-Me selenomethionine; Se-Methylselenomethionine; Se-methyl Se-L-Met; Se-methyl Se-Met; Se-methyl selenomethionine; Se-methyl-Se-L-methionine; Se-methyl-Se-methionine; Se-methyl-methionine; Se-methylmethionine; Se-methylseleno-L-methionine; Se-methylselenomethionine; SeMM; SeMMet; selenium-methyl-selenium-L-methionine; selenium-methyl-selenium-methionine",
            "AraCyc: CPD-12025",
            "CornCyc: CPD-12025",
            "KEGG: C05690",
            "MetaCyc: CPD-12025",
            "PlantCyc: CPD-12025"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14NO2Se",
        "id": "cpd03391",
        "inchikey": "QALHNGMTIIHGNI-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Se-Methylselenomethionine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.04",
        "pkb": "1:4:9.41",
        "smiles": "C[Se+](C)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "seasmet",
        "abstract_compound": null,
        "aliases": [
            "Name: Se-Adenosylselenomethionine",
            "AlgaGEM: S_Se_45_Adenosylselenomethionine_c",
            "AraGEM: S_Se_45_Adenosylselenomethionine_c",
            "BiGG: seasmet",
            "KEGG: C05691",
            "Maize_C4GEM: S_Se_45_Adenosylselenomethionine_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23N6O5Se",
        "id": "cpd03392",
        "inchikey": "GGJFWMOVUFBSIN-AIRLBKTGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Se-Adenosylselenomethionine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.44;1:18:13.95;1:26:1.60",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:3.94;1:18:-3.68;1:25:9.41",
        "smiles": "C[Se+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Se-Adenosylselenohomocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Se-Adenosyl-L-selenohomocysteine; Se-Adenosylselenohomocysteine",
            "AlgaGEM: S_Se_45_Adenosylselenohomocysteine_c",
            "AraGEM: S_Se_45_Adenosylselenohomocysteine_c",
            "BiGG: seahcys",
            "JP_Creinhardtii_MSB: M_seahcys_c",
            "KEGG: C05692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20N6O5Se",
        "id": "cpd03393",
        "inchikey": "UVSMMLABJBJNGH-WFMPWKQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Se-Adenosylselenohomocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.47;1:8:14.01;1:24:1.31",
        "pkb": "1:6:-3.85;1:8:-3.65;1:12:-1.05;1:14:-7.46;1:16:3.94;1:25:9.50",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[Se]CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-L-Glutamyl-Se-methylselenocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-L-Glutamyl-Se-methylselenocysteine; gamma-Glutamyl-Se-methylselenocysteine",
            "AlgaGEM: S_gamma_45_Glutamyl_45_Se_45_methylselenocysteine_c",
            "AraGEM: S_gamma_45_Glutamyl_45_Se_45_methylselenocysteine_c",
            "KEGG: C05695",
            "Maize_C4GEM: S_gamma_45_Glutamyl_45_Se_45_methylselenocysteine_c",
            "iRS1563: M_C05695_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N2O5Se",
        "id": "cpd03394",
        "inchikey": "IEFQLTYCECVOLL-ZBHICJROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "5-L-Glutamyl-Se-methylselenocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.15;1:7:3.31;1:16:1.28",
        "pkb": "1:10:-1.86;1:15:9.31",
        "smiles": "C[Se]CC(NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Phosphoadenylylselenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Phosphoadenosine-5'-phosphoselanate; 3'-Phosphoadenosine-5'-phosphoselenate; 3'-Phosphoadenylylselenate",
            "AlgaGEM: S_3_39__45_Phosphoadenylylselenate_c",
            "AraGEM: S_3_39__45_Phosphoadenylylselenate_c",
            "BiGG: 3padsel",
            "KEGG: C05696",
            "Maize_C4GEM: S_3_39__45_Phosphoadenylylselenate_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O13P2Se",
        "id": "cpd03395",
        "inchikey": "AZRLZPIFEZUZLW-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 551.0,
        "name": "3'-Phosphoadenylylselenate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.61;1:21:-0.12;1:22:5.94;1:26:2.64;1:29:-3.50",
        "pkb": "1:8:-7.46;1:9:-1.05;1:11:-3.87;1:17:4.88",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O[Se](=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Selenate; Selenic acid; selenate",
            "AraCyc: SELENATE",
            "BiGG: sel",
            "CornCyc: SELENATE",
            "KEGG: C05697",
            "MetaCyc: SELENATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4Se",
        "id": "cpd03396",
        "inchikey": "QYHFIVBSNOWOCQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Selenate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-3.80;1:3:1.80",
        "pkb": "",
        "smiles": "O=[Se](=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenohomocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-selanyl-butanoate; 2-amino-4-selanyl-butanoic acid; Selenohomocysteine; seleno-L-homocysteine; selenohomocysteine",
            "AraCyc: SELENOHOMOCYSTEINE",
            "BiGG: selhcys",
            "CornCyc: SELENOHOMOCYSTEINE",
            "KEGG: C05698",
            "MetaCyc: SELENOHOMOCYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO2Se",
        "id": "cpd03397",
        "inchikey": "RCWCGLALNCIQNM-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Selenohomocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.41;1:8:10.28",
        "pkb": "1:4:9.41",
        "smiles": "[NH3+][C@@H](CC[SeH])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenocystathionine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Selenocystathionine; L-selenocystathionine",
            "AraCyc: CPD-13717",
            "BiGG: selcyst",
            "CornCyc: CPD-13717",
            "KEGG: C05699; C08297",
            "MetaCyc: CPD-13717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N2O4Se",
        "id": "cpd03398",
        "inchikey": "ZNWYDQPOUQRDLY-WHFBIAKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Selenocystathionine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.20;1:13:1.90",
        "pkb": "1:4:9.54;1:12:8.36",
        "smiles": "[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Acetylhomoserine",
        "abstract_compound": null,
        "aliases": [
            "BiGG: achms"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO4",
        "id": "cpd03399",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "O-Acetylhomoserine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "O-Succinylhomoserine",
        "abstract_compound": null,
        "aliases": [
            "BiGG: suchms"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12NO6",
        "id": "cpd03400",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "O-Succinylhomoserine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Methaneselenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Methaneselenol; Methylselenol",
            "KEGG: C05703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH4Se",
        "id": "cpd03401",
        "inchikey": "APKHDKJWSHYLEU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "Methaneselenol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.34",
        "pkb": "",
        "smiles": "C[SeH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenocystine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-diselane-1,2-diylbis(2-aminopropanoic acid); 3,3'-diselenodialanine; DL-selenocystine; Selenocystine",
            "EcoCyc: CPD0-1562",
            "KEGG: C05704",
            "MetaCyc: CPD0-1562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2O4Se2",
        "id": "cpd03402",
        "inchikey": "JULROCUWKLNBSN-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Selenocystine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:0.64;1:13:1.32",
        "pkb": "1:4:8.61;1:12:8.01",
        "smiles": "[NH3+][C@@H](C[Se][Se]C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenocysteine selenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Selenocysteine selenate"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO4Se",
        "id": "cpd03403",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Selenocysteine selenate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Se-Propenylselenocysteine se-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Se-Propenylselenocysteine Se-oxide; Se-Propenylselenocysteine se-oxide",
            "KEGG: C05706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO3Se",
        "id": "cpd03404",
        "inchikey": "QIFLCDIYNONQHT-FTJYXMLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Se-Propenylselenocysteine se-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.72",
        "pkb": "1:9:8.23;1:10:-4.84",
        "smiles": "C/C=C/[Se](=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenohomocystine",
        "abstract_compound": null,
        "aliases": [
            "Name: Selenohomocystine",
            "KEGG: C05707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O4Se2",
        "id": "cpd03405",
        "inchikey": "NBQXBIDZPLKFHR-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Selenohomocystine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:0.74;1:15:1.35",
        "pkb": "1:7:9.80;1:14:9.20",
        "smiles": "[NH3+][C@@H](CC[Se][Se]CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenomethionine se-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Selenomethionine Se-oxide; Selenomethionine se-oxide",
            "KEGG: C05708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO3Se",
        "id": "cpd03406",
        "inchikey": "KGXZPWNBFWCDRF-YGVKFDHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Selenomethionine se-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.60",
        "pkb": "1:4:9.11;1:10:-8.07",
        "smiles": "C[Se](=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Glutamyl-beta-cyanoalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Glutamyl-beta-cyanoalanine",
            "AlgaGEM: S_gamma_45_Glutamyl_45_beta_45_cyanoalanine_c",
            "AraGEM: S_gamma_45_Glutamyl_45_beta_45_cyanoalanine_c",
            "KEGG: C05711",
            "Maize_C4GEM: S_gamma_45_Glutamyl_45_beta_45_cyanoalanine_c",
            "iRS1563: M_C05711_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -180.13,
        "deltagerr": 4.99,
        "formula": "C9H12N3O5",
        "id": "cpd03407",
        "inchikey": "QUAADUAOVLZBJM-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "gamma-Glutamyl-beta-cyanoalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.00;1:10:2.31;1:16:1.34",
        "pkb": "1:12:-1.86;1:15:9.31",
        "smiles": "N#CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aprop",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Aminopropiononitrile",
            "AlgaGEM: S_alpha_45_Aminopropiononitrile_c",
            "AraGEM: S_alpha_45_Aminopropiononitrile_c",
            "BiGG: aprop",
            "KEGG: C05714",
            "Maize_C4GEM: S_alpha_45_Aminopropiononitrile_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.97,
        "deltagerr": 4.94,
        "formula": "C3H6N2",
        "id": "cpd03408",
        "inchikey": "UAMZETBJZRERCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 70.0,
        "name": "alpha-Aminopropiononitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:6.64",
        "smiles": "CC(N)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acybut",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-4-cyanobutanoic acid; gamma-Amino-gamma-cyanobutanoate",
            "AlgaGEM: S_gamma_45_Amino_45_gamma_45_cyanobutanoate_c",
            "AraGEM: S_gamma_45_Amino_45_gamma_45_cyanobutanoate_c",
            "BiGG: acybut",
            "KEGG: C05715",
            "Maize_C4GEM: S_gamma_45_Amino_45_gamma_45_cyanobutanoate_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.53,
        "deltagerr": 4.93,
        "formula": "C5H8N2O2",
        "id": "cpd03409",
        "inchikey": "DXWQLTOXWVWMOH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "4-Amino-4-cyanobutanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.20",
        "pkb": "1:4:6.71",
        "smiles": "N#CC([NH3+])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-cyanobutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-cyanobutanoic acid; alpha-Amino-gamma-cyanobutanoate",
            "KEGG: C05717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.53,
        "deltagerr": 4.93,
        "formula": "C5H8N2O2",
        "id": "cpd03410",
        "inchikey": "VZSTVUJXUYNIOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2-Amino-4-cyanobutanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:0.32",
        "pkb": "1:4:8.80",
        "smiles": "N#CCCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gtspmd",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutathionylspermidine; N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine; N1-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine; glutathionylspermidine",
            "BiGG: gtspmd",
            "EcoCyc: GLUTATHIONYLSPERMIDINE",
            "KEGG: C05730",
            "MetaCyc: GLUTATHIONYLSPERMIDINE",
            "iAF1260: gtspmd"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -159.01,
        "deltagerr": 2.49,
        "formula": "C17H36N6O5S",
        "id": "cpd03411",
        "inchikey": "OAYJMZFEKFGKBY-STQMWFEESA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Glutathionylspermidine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.15;1:6:12.56;1:8:9.79;1:15:15.60;1:20:1.94",
        "pkb": "1:18:9.16;1:24:10.75;1:29:10.24",
        "smiles": "[NH3+]CCC[NH2+]CCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ketosucrose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside; 3'-ketosucrose; 3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside; 3-Ketosucrose; alpha-D-ribo-hexopyranosyl-3-ulose-beta-D-fructofuranoside",
            "KEGG: C05731; G10585",
            "MetaCyc: CPD-384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -175.74,
        "deltagerr": 0.75,
        "formula": "C12H20O11",
        "id": "cpd03412",
        "inchikey": "CUKZGOBWGGOLIQ-QRDRGOPVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "3-Ketosucrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.02;1:10:13.40;1:14:13.94;1:17:11.39;1:18:15.04;1:22:12.56;1:23:14.51",
        "pkb": "1:9:-4.04;1:10:-3.46;1:14:-3.69;1:17:-4.30;1:18:-2.98;1:22:-4.00;1:23:-2.99",
        "smiles": "O=C1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Glutamyl 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutamyl 1-phosphate; alpha-L-Glutamyl phosphate; alpha-L-glutamyl phosphate",
            "KEGG: C05765",
            "MetaCyc: ALPHA-L-GLUTAMYL-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -290.67,
        "deltagerr": 0.45,
        "formula": "C5H8NO7P",
        "id": "cpd03413",
        "inchikey": "YHMNHCAJNORJNE-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "L-Glutamyl 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.77;1:12:1.18;1:14:6.30",
        "pkb": "1:4:-7.67;1:6:7.46",
        "smiles": "[NH3+][C@@H](CCC(=O)[O-])C(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uppg1",
        "abstract_compound": null,
        "aliases": [
            "Name: Uroporphyrinogen I; UroporphyrinogenI; uroporphyrinogen I; uroporphyrinogen-I",
            "AraCyc: CPD-11444",
            "BiGG: uppg1",
            "BrachyCyc: CPD-11444",
            "KEGG: C05766",
            "MetaCyc: CPD-11444"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H36N4O16",
        "id": "cpd03414",
        "inchikey": "QTTNOSKSLATGQB-UHFFFAOYSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "UroporphyrinogenI",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:3.64;1:19:3.27;1:36:4.10;1:45:5.15;1:47:3.89;1:50:4.31;1:56:4.52;1:59:4.78",
        "pkb": "",
        "smiles": "O=C([O-])CCc1c2[nH]c(c1CC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uroporphyrin I",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7,12,17-porphinetetrapropionic acid; Uroporphyrin I; uroporphyrin I",
            "BiGG: upp1",
            "JP_Creinhardtii_MSB: M_upp1_h",
            "KEGG: C05767",
            "MetaCyc: UROPORPHYRIN_I",
            "PlantCyc: UROPORPHYRIN_I"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H30N4O16",
        "id": "cpd03415",
        "inchikey": "DAFUFNRZWDWXJP-JRHDEHKPSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 822.0,
        "name": "Uroporphyrin I",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.00;1:19:3.16;1:36:3.53;1:45:5.04;1:47:4.20;1:50:3.79;1:56:4.42;1:59:4.67",
        "pkb": "",
        "smiles": "O=C([O-])CCC1=C(CC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)[O-])c5CCC(=O)[O-])C(CC(=O)[O-])=C4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cpppg1",
        "abstract_compound": null,
        "aliases": [
            "Name: Coproporphyrinogen I; CoproporphyrinogenI; coproporphyrinogen I",
            "AraCyc: COPROPORPHYRINOGEN_I",
            "BiGG: cpppg1",
            "BrachyCyc: COPROPORPHYRINOGEN_I",
            "KEGG: C05768",
            "MetaCyc: COPROPORPHYRINOGEN_I"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H40N4O8",
        "id": "cpd03416",
        "inchikey": "WIUGGJKHYQIGNH-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 656.0,
        "name": "CoproporphyrinogenI",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.99;1:12:17.54;1:19:3.85;1:24:18.05;1:32:18.60;1:36:4.27;1:43:4.62;1:47:5.05",
        "pkb": "",
        "smiles": "Cc1c2[nH]c(c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coproporphyrin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Coproporphyrin I; coproporphyrin I",
            "BiGG: cpp1",
            "JP_Creinhardtii_MSB: M_cpp1_h",
            "KEGG: C05769",
            "MetaCyc: COPROPORPHYRIN_I",
            "PlantCyc: COPROPORPHYRIN_I"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H34N4O8",
        "id": "cpd03417",
        "inchikey": "VORBHEGMEBOMMB-JRHDEHKPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "Coproporphyrin I",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.40;1:19:4.31;1:24:16.00;1:36:4.02;1:43:4.87;1:47:4.58",
        "pkb": "1:4:5.28;1:32:3.63",
        "smiles": "CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)[O-])c3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coproporphyrin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Coproporphyrin III; coproporphyrin III",
            "BiGG: cpp3",
            "JP_Creinhardtii_MSB: M_cpp3_h",
            "KEGG: C05770",
            "MetaCyc: COPROPORPHYRIN_III",
            "PlantCyc: COPROPORPHYRIN_III"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H34N4O8",
        "id": "cpd03418",
        "inchikey": "JWFCYWSMNRLXLX-UJJXFSCMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "Coproporphyrin III",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.40;1:19:3.99;1:31:3.59;1:33:16.00;1:43:4.55;1:47:4.28",
        "pkb": "1:12:5.26;1:25:4.85",
        "smiles": "CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre3a",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 3 A; Precorrin 3A; precorrin-3A",
            "BiGG: pre3a",
            "KEGG: C05772",
            "MetaCyc: CPD-642",
            "RiceCyc: CPD-642",
            "iGT196: pre3a"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H43N4O16",
        "id": "cpd03420",
        "inchikey": "AILJETHLKULYHE-IHDLTXBCSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 872.0,
        "name": "Precorrin 3A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:4.50;1:26:4.76;1:36:3.86;1:46:5.13;1:49:3.60;1:56:4.07;1:60:4.28;1:62:3.23",
        "pkb": "",
        "smiles": "C/C1=C2/N/C(=C\\C3=[NH+]/C(=C\\c4[nH]c(c(CCC(=O)[O-])c4CC(=O)[O-])Cc4[nH]c1c(CC(=O)[O-])c4CCC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cobya",
        "abstract_compound": null,
        "aliases": [
            "Name: Cob(II)yrinate; Cob(II)yrinic acid; Cobyrinate; Cobyrinic acid; cobyrinate; cobyrinic acid",
            "BiGG: cobya",
            "KEGG: C05773",
            "MetaCyc: CPD-9049",
            "iAF692: cobya",
            "iGT196: cobya"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H52CoN4O14",
        "id": "cpd03421",
        "inchikey": "ZRAQEEAQQLYOBK-OKJGWHJPSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.0,
        "name": "Cobyrinate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.31;1:23:3.20;1:31:4.57;1:43:3.84;1:49:3.58;1:54:4.08;1:57:4.95",
        "pkb": "1:13:8.52",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(=O)[O-])[C@@]6(C)CCC(=O)[O-])[C@]6(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]6(C)CC(=O)[O-])[Co-2]753)[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbi",
        "abstract_compound": null,
        "aliases": [
            "Name: Cbi; Cbi(I); Cob(I)inamide; Cobinamide; cob(I)inamide; cobinamide; cobyrinic acid a,c-diamide",
            "BiGG: cbi",
            "ChlamyCyc: COBINAMIDE",
            "EcoCyc: COBINAMIDE",
            "KEGG: C05774",
            "MetaCyc: COBINAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H72CoN11O8",
        "id": "cpd03422",
        "inchikey": "XQRJFEVDQXEIAX-JFYQDRLCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "Cobinamide",
        "notes": [
            "GC"
        ],
        "pka": "1:59:15.76;1:68:14.99",
        "pkb": "1:3:7.19;1:4:8.88;1:5:8.07;1:48:-0.55;1:60:-1.16;1:68:-2.68",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-3]753)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rdmbzi",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-(alpha-D-Ribosyl)-5,6-dimethylbenzimidazole; N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole; alpha-Ribazole; alpha-ribazole",
            "BiGG: rdmbzi",
            "EcoCyc: ALPHA-RIBAZOLE",
            "KEGG: C05775",
            "MetaCyc: ALPHA-RIBAZOLE",
            "RiceCyc: ALPHA-RIBAZOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.05,
        "deltagerr": 1.07,
        "formula": "C14H18N2O4",
        "id": "cpd03423",
        "inchikey": "HLRUKOJSWOKCPP-SYQHCUMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "alpha-Ribazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.46;1:16:13.89;1:18:14.78",
        "pkb": "1:1:-4.68;1:12:6.00;1:15:-3.85;1:16:-3.67;1:18:-2.98",
        "smiles": "Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin B12",
        "abstract_compound": null,
        "aliases": [
            "Name: Cob(III)alamin; Cobalamin (III); Vitamin B12",
            "AlgaGEM: S_Vitamin_32_B12_c",
            "AraGEM: S_Vitamin_32_B12_c",
            "KEGG: C05776",
            "Maize_C4GEM: S_Vitamin_32_B12_c",
            "iRS1563: M_C05776_c"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H91CoN13O14PR",
        "id": "cpd03424",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1315.0,
        "name": "Vitamin B12",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.58;1:76:15.15;1:86:14.45;1:89:1.82",
        "pkb": "1:2:6.77;1:4:7.61;1:5:8.50;1:6:5.92;1:72:-3.87;1:86:-2.98",
        "smiles": "*[Co+]N1/C2=C(/C)C3=[NH+]/C(=C\\C4=[NH+]/C(=C(/C)C5=[NH+][C@@](C)(C1[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n2cnc6cc(C)c(C)cc62)[C@@H]1O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "f430",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme F430; Factor F430; coenzyme F430; factor F430; nickel porphinoid; oxidized coenzyme F430; oxidized cofactor F430; oxidized factor F430",
            "BiGG: f430",
            "KEGG: C05777",
            "MetaCyc: CPD-7425",
            "iAF692: f430"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H47N6NiO13",
        "id": "cpd03425",
        "inchikey": "XLFIRMYGVLUNOY-SXMZNAGASA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.0,
        "name": "Factor F430",
        "notes": [
            "GC"
        ],
        "pka": "1:39:4.25;1:40:3.96;1:45:3.68;1:50:2.93;1:60:4.64",
        "pkb": "1:1:7.41;1:3:3.37;1:4:5.77",
        "smiles": "C[C@@]1(CC(N)=O)C2=N[C@@H](C[C@@]34N=C(/C=C5/[C@@H](CC(=O)[O-])[C@H](CCC(=O)[O-])/C(=C6\\C(=O)CC[C@@H]7C6=[NH+][C@H](C2)[C@H]7CC(=O)[O-])N5[Ni+])[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)N4)[C@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scl",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin; Sirohydrochlorin; sirohydrochlorin",
            "AraCyc: SIROHYDROCHLORIN",
            "BiGG: scl",
            "BrachyCyc: SIROHYDROCHLORIN",
            "KEGG: C05778",
            "MetaCyc: SIROHYDROCHLORIN"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H38N4O16",
        "id": "cpd03426",
        "inchikey": "KWIZRXMMFRBUML-AHGFGAHVSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "Sirohydrochlorin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.12;1:24:4.97;1:32:4.34;1:44:3.69;1:50:3.43;1:56:4.60;1:58:3.06;1:61:3.91",
        "pkb": "",
        "smiles": "C[C@@]1(CC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]5CCC(=O)[O-])C(CC(=O)[O-])=C4CCC(=O)[O-])c(CCC(=O)[O-])c3CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z)-Phycocyanobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3Z)-phycocyanobilin; (3Z)-Phycocyanobilin; (3Z)-phycocyanobilin",
            "ChlamyCyc: 3Z-PHYCOCYANOBILIN",
            "KEGG: C05786",
            "MetaCyc: 3Z-PHYCOCYANOBILIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 5.47,
        "deltagerr": 9.79,
        "formula": "C33H36N4O6",
        "id": "cpd03427",
        "inchikey": "INPDFIMLLXXDOQ-AIKFXVFZSA-L",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "(3Z)-Phycocyanobilin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.95;1:21:15.41;1:24:11.00;1:27:3.86;1:30:11.62;1:43:4.45",
        "pkb": "1:11:5.87;1:38:-3.42",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Bilirubin-bisglucuronoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Bilirubin beta-diglucuronide; Bilirubin-bisglucuronoside; bilirubin beta-diglucuronide; bilirubin diglucuronide; bilirubin-bisglucuronoside; bis(beta-glucosyluronate)bilirubin-IX alpha; bis(beta-glucuronosyl)bilirubin-IX alpha",
            "AlgaGEM: S_Bilirubin_32_beta_45_diglucuronide_c",
            "BiGG: bildglcur",
            "KEGG: C05787",
            "MetaCyc: BILIRUBIN-BISGLUCURONOSIDE"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 7.78,
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        "id": "cpd03428",
        "inchikey": "MJRDPCMIUPHHDA-JVFYBLIPSA-L",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 934.0,
        "name": "Bilirubin-bisglucuronoside",
        "notes": [
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        "pka": "1:1:19.46;1:11:12.68;1:12:3.57;1:24:12.11;1:25:2.97;1:29:10.73;1:34:11.29",
        "pkb": "1:11:-3.96;1:24:-3.96",
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@H]3[C@H](O)[C@@H](C(=O)[O-])O[C@@H](O)[C@@H]3O)c(CCC(=O)O[C@H]3[C@H](O)[C@@H](C(=O)[O-])O[C@@H](O)[C@@H]3O)c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Urobilinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Stercobilinogen; L-Urobilinogen; Stercobilinogen",
            "KEGG: C05789"
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        "charge": -2,
        "comprised_of": null,
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        "id": "cpd03429",
        "inchikey": "VKGRRZVYCXLHII-UHFFFAOYSA-L",
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        "linked_compound": null,
        "mass": 594.0,
        "name": "L-Urobilinogen",
        "notes": [
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        "pka": "1:4:17.50;1:12:18.31;1:19:4.05;1:25:14.69;1:31:4.65;1:34:14.09",
        "pkb": "1:37:-0.89;1:42:-1.49",
        "smiles": "CCC1C(=O)NC(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(C)C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urobilinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: I-Urobilinogen; Mesobilirubinogen; Urobilinogen",
            "KEGG: C05790"
        ],
        "charge": -2,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 590.0,
        "name": "Urobilinogen",
        "notes": [
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            "EQ",
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        "pka": "1:18:16.52;1:19:4.06;1:25:14.22;1:27:17.12;1:31:4.66;1:34:13.62",
        "pkb": "1:37:-0.02;1:42:-0.62",
        "smiles": "CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Urobilinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Urobilinogen; D-urobilinogen",
            "KEGG: C05791",
            "MetaCyc: CPD-17978"
        ],
        "charge": -2,
        "comprised_of": null,
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        "formula": "C33H40N4O6",
        "id": "cpd03431",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "D-Urobilinogen",
        "notes": [
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        "pka": "1:18:16.33;1:19:4.66;1:25:14.20;1:27:16.98;1:31:4.06;1:34:13.60",
        "pkb": "1:37:-0.04;1:42:-0.64",
        "smiles": "C=CC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Urobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Stercobilin; L-Urobilin; Stercobilin",
            "KEGG: C05793"
        ],
        "charge": -2,
        "comprised_of": null,
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        "id": "cpd03432",
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        "linked_compound": null,
        "mass": 592.0,
        "name": "L-Urobilin",
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        "pka": "1:4:16.87;1:19:4.46;1:25:14.57;1:31:3.87;1:34:13.97",
        "pkb": "1:12:6.02;1:37:-0.88;1:42:-1.48",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "I-Urobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: I-Urobilin; Urobilin",
            "KEGG: C05794"
        ],
        "charge": -2,
        "comprised_of": null,
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        "id": "cpd03433",
        "inchikey": "KDCCOOGTVSRCHX-RWPZCVJISA-L",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 588.0,
        "name": "I-Urobilin",
        "notes": [
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        "pka": "1:18:16.77;1:19:4.47;1:25:15.58;1:27:13.40;1:31:3.88;1:34:14.03",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Urobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Urobilin; D-urobilin",
            "KEGG: C05795",
            "MetaCyc: CPD-17979"
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        "charge": -2,
        "comprised_of": null,
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        "id": "cpd03434",
        "inchikey": "DOKCNDVEPDZOJQ-RWPZCVJISA-L",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "D-Urobilin",
        "notes": [
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        "pka": "1:18:16.77;1:19:4.47;1:25:15.54;1:27:13.40;1:31:3.88;1:34:14.03",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pheophytins",
        "abstract_compound": null,
        "aliases": [
            "Name: Pheophytin a; Pheophytins; pheophytin a",
            "AraCyc: CPD-8155",
            "BiGG: chlaemr; phphtna",
            "BrachyCyc: CPD-8155",
            "KEGG: C05797",
            "MetaCyc: CPD-8155"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H74N4O5",
        "id": "cpd03435",
        "inchikey": "CQIKWXUXPNUNDV-RCBXBCQGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 899.0,
        "name": "Pheophytins",
        "notes": [
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        "pka": "1:3:17.61;1:6:11.73;1:14:16.24",
        "pkb": "1:11:4.37;1:16:-8.43;1:21:-7.44;1:30:5.02;1:41:-6.84",
        "smiles": "C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacterio-pheophytins",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacterio-pheophytins",
            "KEGG: C05798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H78N4O6",
        "id": "cpd03436",
        "inchikey": "PLKAGOSWVNLWHI-QZLYJVGTSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "Bacterio-pheophytins",
        "notes": [
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        "pka": "1:4:11.83;1:6:16.51;1:28:13.77;1:40:15.89",
        "pkb": "1:8:4.82;1:18:-7.50;1:27:5.76;1:44:-6.85",
        "smiles": "CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OCC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hexaprenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexaprenylphenol",
            "KEGG: C05800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 662.68,
        "deltagerr": 3.65,
        "formula": "C36H54O",
        "id": "cpd03437",
        "inchikey": "SWYAYSXDWCPYPJ-DUBIXASGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "2-Hexaprenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.33",
        "pkb": "1:15:-6.01",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hexaprenyl-6-hydroxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexaprenyl-6-hydroxyphenol; 3-Hexaprenylcatechol",
            "KEGG: C05801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 613.44,
        "deltagerr": 3.72,
        "formula": "C36H54O2",
        "id": "cpd03438",
        "inchikey": "LXZAKEGPNJYZBT-LSRIWWPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "2-Hexaprenyl-6-hydroxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.21;1:18:12.66",
        "pkb": "1:15:-6.34;1:18:-6.30",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hp6mp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexaprenyl-6-methoxyphenol; 2-hexaprenyl-6-methoxyphenol",
            "AlgaGEM: S_2_45_Hexaprenyl_45_6_45_methoxyphenol_c",
            "BiGG: 2hp6mp",
            "ChlamyCyc: 2-HEXAPRENYL-6-METHOXYPHENOL",
            "KEGG: C05802",
            "MetaCyc: 2-HEXAPRENYL-6-METHOXYPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 636.76,
        "deltagerr": 3.78,
        "formula": "C37H56O2",
        "id": "cpd03439",
        "inchikey": "WVPRAWNIVDFQBO-DUBIXASGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "2-Hexaprenyl-6-methoxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.79",
        "pkb": "1:15:-5.15;1:18:-4.89",
        "smiles": "COc1cccc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hp6mbq",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexaprenyl-6-methoxy-1,4-benzoquinone; 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxy-1,4-benzoquinone; 2-hexaprenyl-6-methoxy-1,4-benzoquinone",
            "AlgaGEM: S_2_45_Hexaprenyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "AraGEM: S_2_45_Hexaprenyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "BiGG: 2hp6mbq",
            "KEGG: C05803",
            "MetaCyc: CPD-11655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 597.75,
        "deltagerr": 4.11,
        "formula": "C37H54O3",
        "id": "cpd03440",
        "inchikey": "SCPRZSDIZDIQOW-FRICUITQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "2-Hexaprenyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-4.94;1:19:-9.61",
        "smiles": "COC1=CC(=O)C=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hpmmbq",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone; 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone; 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methyl-1,4-benzoquinone",
            "AlgaGEM: S_2_45_Hexaprenyl_45_3_45_methyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "AraGEM: S_2_45_Hexaprenyl_45_3_45_methyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "BiGG: 2hpmmbq",
            "KEGG: C05804",
            "MetaCyc: CPD-11656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 611.84,
        "deltagerr": 4.16,
        "formula": "C38H56O3",
        "id": "cpd03441",
        "inchikey": "RLVSEUWSBSQQOE-NSUIJKAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-4.94;1:20:-9.59",
        "smiles": "COC1=CC(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hpmhmbq",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone; 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone",
            "AlgaGEM: S_2_45_Hexaprenyl_45_3_45_methyl_45_5_45_hydroxy_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "AraGEM: S_2_45_Hexaprenyl_45_3_45_methyl_45_5_45_hydroxy_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "BiGG: 2hpmhmbq",
            "KEGG: C05805",
            "Maize_C4GEM: S_2_45_Hexaprenyl_45_3_45_methyl_45_5_45_hydroxy_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 80.37,
        "deltagerr": 3.74,
        "formula": "C38H55O4",
        "id": "cpd03442",
        "inchikey": "YPBJTTYNKXYYKL-HGJBZHBGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:21:5.61",
        "pkb": "1:19:-5.02;1:21:-5.27",
        "smiles": "COC1=C([O-])C(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ophb",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Octaprenyl-4-hydroxybenzoate; 3-octaprenyl-4-hydroxybenzoate; 4-Hydroxy-3-octaprenylbenzoate",
            "AraCyc: 3-OCTAPRENYL-4-HYDROXYBENZOATE",
            "BiGG: 3ophb",
            "BrachyCyc: 3-OCTAPRENYL-4-HYDROXYBENZOATE",
            "KEGG: C05809",
            "MetaCyc: 3-OCTAPRENYL-4-HYDROXYBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 781.75,
        "deltagerr": 4.8,
        "formula": "C47H69O3",
        "id": "cpd03443",
        "inchikey": "UTIBHEBNILDQKX-LQOKPSQISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 681.0,
        "name": "3-Octaprenyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.48;1:18:4.35",
        "pkb": "1:15:-6.11",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2oph",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenylphenol; 2-octaprenylphenol",
            "AraCyc: 2-OCTAPRENYLPHENOL",
            "BiGG: 2oph",
            "CornCyc: 2-OCTAPRENYLPHENOL",
            "KEGG: C05810",
            "MetaCyc: 2-OCTAPRENYLPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 871.35,
        "deltagerr": 4.8,
        "formula": "C46H70O",
        "id": "cpd03444",
        "inchikey": "VUNQJPPPTJIREN-CMAXTTDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "2-Octaprenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.33",
        "pkb": "1:15:-6.01",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ohph",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-6-hydroxyphenol; 2-octaprenyl-6-hydroxyphenol; 3-(all-trans-octaprenyl)benzene-1,2-diol; 3-Octaprenylcatechol",
            "AraCyc: 2-OCTAPRENYL-6-HYDROXYPHENOL",
            "BiGG: 2ohph",
            "CornCyc: 2-OCTAPRENYL-6-HYDROXYPHENOL",
            "KEGG: C05811",
            "MetaCyc: 2-OCTAPRENYL-6-HYDROXYPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.09,
        "deltagerr": 4.18,
        "formula": "C46H70O2",
        "id": "cpd03445",
        "inchikey": "YNPGYMZVNLIZLD-BQFKTQOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "2-Octaprenyl-6-hydroxyphenol",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.21;1:18:12.66",
        "pkb": "1:15:-6.34;1:18:-6.30",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2omph",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-6-methoxyphenol; 2-methoxy-6-(all-trans-octaprenyl)phenol; 2-methoxy-6-all-trans-octaprenylphenol; 2-octaprenyl-6-methoxyphenol",
            "BiGG: 2omph",
            "ChlamyCyc: 2-OCTAPRENYL-6-METHOXYPHENOL",
            "EcoCyc: 2-OCTAPRENYL-6-METHOXYPHENOL",
            "KEGG: C05812",
            "MetaCyc: 2-OCTAPRENYL-6-METHOXYPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.74,
        "deltagerr": 4.23,
        "formula": "C47H72O2",
        "id": "cpd03446",
        "inchikey": "MARGKPIMNMASKJ-CMAXTTDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.0,
        "name": "2-Octaprenyl-6-methoxyphenol",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.79",
        "pkb": "1:15:-5.15;1:18:-4.89",
        "smiles": "COc1cccc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ombz",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-6-methoxy-1,4-benzoquinone; 6-methoxy-2-all-trans-octaprenyl-1,4-benzoquinone",
            "AlgaGEM: S_2_45_Octaprenyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "AraGEM: S_2_45_Octaprenyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "BiGG: 2ombz; 2ombzl",
            "KEGG: C05813",
            "MetaCyc: CPD-15152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 806.42,
        "deltagerr": 5.21,
        "formula": "C47H70O3",
        "id": "cpd03447",
        "inchikey": "AFTBILPWMUSGIN-MYCGWMCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "2-Octaprenyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:48:-4.94;1:49:-9.61",
        "smiles": "COC1=CC(=O)C=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ommb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone; 3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone",
            "AlgaGEM: S_2_45_Octaprenyl_45_3_45_methyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "AraGEM: S_2_45_Octaprenyl_45_3_45_methyl_45_6_45_methoxy_45_1_44_4_45_benzoquinone_c",
            "BiGG: 2ommb; 2ommbl",
            "KEGG: C05814",
            "MetaCyc: CPD-15153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 820.5,
        "deltagerr": 5.25,
        "formula": "C48H72O3",
        "id": "cpd03448",
        "inchikey": "FLYBTLROCQBHMR-KFSSTAEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.0,
        "name": "2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-4.94;1:20:-9.59",
        "smiles": "COC1=CC(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OCTAPRENYL-METHYL-OH-METHOXY-BENZQ",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol; 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone; 2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol; 2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone; 3-demethylubiquinol-8; OMHMB",
            "AraCyc: OCTAPRENYL-METHYL-OH-METHOXY-BENZQ",
            "BiGG: 2omhmbl",
            "ChlamyCyc: OCTAPRENYL-METHYL-OH-METHOXY-BENZQ",
            "KEGG: C05815",
            "MetaCyc: OCTAPRENYL-METHYL-OH-METHOXY-BENZQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 766.59,
        "deltagerr": 5.23,
        "formula": "C48H74O4",
        "id": "cpd03449",
        "inchikey": "QURLIMHPCRKMJP-WDXILIIOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 711.0,
        "name": "2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:5.61",
        "pkb": "1:19:-5.02;1:21:-5.27",
        "smiles": "COc1c(O)c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ssaltpp",
        "abstract_compound": null,
        "aliases": [
            "Name: Succinate semialdehyde-thiamin diphosphate anion; Succinatesemialdehyde-thiamindiphosphateanion; succinate-semialdehyde-thiamin PPi; succinate-semialdehyde-thiamin pyrophosphate; succinate-semialdehyde-thiamine PPi; succinate-semialdehyde-thiamine pyrophosphate",
            "BiGG: ssaltpp",
            "ChlamyCyc: SUCCINATE-SEMIALDEHYDE-THIAMINE-PPI",
            "PlantCyc: SUCCINATE-SEMIALDEHYDE-THIAMINE-PPI",
            "RiceCyc: SUCCINATE-SEMIALDEHYDE-THIAMINE-PPI",
            "SorghumCyc: SUCCINATE-SEMIALDEHYDE-THIAMINE-PPI"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22N4O10P2S",
        "id": "cpd03450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "Succinatesemialdehyde-thiamindiphosphateanion",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2shchc",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate; (1R,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate; (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate; (1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate; (1S,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate; 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID; 2-Succinyl-6-hydroxy-2-4-cyclohexadiene-1-carboxylate; SHCHC",
            "AraCyc: CPD-9923",
            "BiGG: 2shchc",
            "BrachyCyc: CPD-9923",
            "KEGG: C05817",
            "MetaCyc: CPD-9923"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -105.91,
        "deltagerr": 1.75,
        "formula": "C11H10O6",
        "id": "cpd03451",
        "inchikey": "QJYRAJSESKVEAE-PSASIEDQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "SHCHC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.33;1:8:14.51;1:13:4.34;1:17:3.63",
        "pkb": "1:8:-3.14;1:14:-5.86",
        "smiles": "O=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "seramp",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-Seryl)adenylate; (L-seryl)adenylate; L-Seryl-adenylate; L-seryl-AMP; L-seryl-adenylate",
            "BiGG: seramp",
            "EcoCyc: SERYL-AMP",
            "KEGG: C05820",
            "MetaCyc: SERYL-AMP",
            "iAF1260: seramp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -328.2,
        "deltagerr": 3.09,
        "formula": "C13H19N6O9P",
        "id": "cpd03452",
        "inchikey": "UVSYURUCZPPUQD-MACXSXHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "(L-Seryl)adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:18:13.93;1:21:0.77;1:27:14.93",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-3.85;1:15:3.94;1:18:-3.67;1:27:-2.85;1:29:6.82",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "enter",
        "abstract_compound": null,
        "aliases": [
            "Name: Enterobactin; Enterochelin; Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester; Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester; enterobactin",
            "BiGG: enter",
            "BrachyCyc: ENTEROBACTIN",
            "EcoCyc: ENTEROBACTIN",
            "KEGG: C05821",
            "MetaCyc: ENTEROBACTIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.26,
        "deltagerr": 4.27,
        "formula": "C30H27N3O15",
        "id": "cpd03453",
        "inchikey": "SERBHKJMVBATSJ-BZSNNMDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 669.0,
        "name": "Enterobactin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.91;1:8:7.82;1:12:11.44;1:23:16.51;1:40:8.30;1:43:8.78;1:46:11.92;1:48:12.39",
        "pkb": "1:8:-6.56;1:12:-6.33;1:40:-6.56;1:43:-6.56;1:46:-6.33;1:48:-6.33",
        "smiles": "O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3cmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-CMP; 3'-cmp; 3'-cytidylic acid; Cytidine 3'-phosphate; cytidine 3'-phosphate; cytidine-3'-monophosphate",
            "BiGG: 3cmp",
            "EcoCyc: CPD-3711",
            "KEGG: C05822",
            "MetaCyc: CPD-3711",
            "iAF1260: 3cmp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -207.31,
        "deltagerr": 1.0,
        "formula": "C9H12N3O8P",
        "id": "cpd03454",
        "inchikey": "UOOOPKANIPLQPU-XVFCMESISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "3'-CMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.74;1:10:14.60;1:11:0.80;1:20:19.22;1:21:5.92",
        "pkb": "1:3:-4.80;1:5:-3.81;1:10:-2.98;1:15:4.19",
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Mercaptolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Mercaptolactate; 3-Mercaptolactate; L-3-Mercaptolactate",
            "AlgaGEM: S_3_45_Mercaptolactate_c",
            "AraGEM: S_3_45_Mercaptolactate_c",
            "BiGG: mercplac",
            "KEGG: C05823",
            "Maize_C4GEM: S_3_45_Mercaptolactate_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.15,
        "deltagerr": 0.83,
        "formula": "C3H5O3S",
        "id": "cpd03455",
        "inchikey": "OLQOVQTWRIJPRE-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "3-Mercaptolactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.57;1:6:3.73;1:7:9.95",
        "pkb": "1:4:-3.92",
        "smiles": "O=C([O-])[C@@H](O)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "slcys",
        "abstract_compound": null,
        "aliases": [
            "BiGG: scys__L; selcys"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO5S2",
        "id": "cpd03456",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "S-sulfocysteine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-Amino-5-oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-oxohexanoate; 2-amino-5-oxohexanoate",
            "KEGG: C05825",
            "MetaCyc: CPD-19826"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.77,
        "deltagerr": 0.36,
        "formula": "C6H11NO3",
        "id": "cpd03457",
        "inchikey": "KSIJECNNZVKMJG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "2-Amino-5-oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.25;1:9:19.21",
        "pkb": "1:4:9.11;1:10:-7.33",
        "smiles": "CC(=O)CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylimidazoleacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylimidazole-4-acetaldehyde; Methylimidazole acetaldehyde; Methylimidazoleacetaldehyde",
            "AlgaGEM: S_Methylimidazole_32_acetaldehyde_c",
            "KEGG: C05827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.46,
        "deltagerr": 0.97,
        "formula": "C6H8N2O",
        "id": "cpd03458",
        "inchikey": "GCQHUBANENYTLB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Methylimidazoleacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.75",
        "pkb": "1:3:6.03;1:9:-7.48",
        "smiles": "Cn1cnc(CC=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylimidazoleacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-imidazoleacetic acid; 1-Methylimidazole-4-acetate; Methylimidazoleacetate; Methylimidazoleacetic acid; Tele-methylimidazoleacetic acid",
            "KEGG: C05828"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.0,
        "deltagerr": 0.94,
        "formula": "C6H7N2O2",
        "id": "cpd03459",
        "inchikey": "ZHCKPJGJQOPTLB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Methylimidazoleacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.63",
        "pkb": "1:3:6.21",
        "smiles": "Cn1cnc(CC(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Carbamyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Carglumic acid; N-Carbamyl-L-glutamate; N-carbamoyl-L-glutamate; N-carbamyl-L-glutamate",
            "KEGG: C05829",
            "MetaCyc: N-CARBAMYL-L-GLUTAMATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -110.13,
        "deltagerr": 0.84,
        "formula": "C6H8N2O5",
        "id": "cpd03460",
        "inchikey": "LCQLHJZYVOQKHU-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "N-Carbamyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.21;1:7:3.36;1:10:14.84",
        "pkb": "1:13:-2.27",
        "smiles": "NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Methoxykynurenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Methoxykynurenate; Xanthurenic acid 8-methyl ether",
            "AlgaGEM: S_8_45_Methoxykynurenate_c",
            "AraGEM: S_8_45_Methoxykynurenate_c",
            "KEGG: C05830",
            "Maize_C4GEM: S_8_45_Methoxykynurenate_c",
            "iRS1563: M_C05830_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -40.0,
        "deltagerr": 1.59,
        "formula": "C11H8NO4",
        "id": "cpd03461",
        "inchikey": "BXZSKDOPGDPDEG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "8-Methoxykynurenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.48;1:15:0.89",
        "pkb": "1:4:4.10;1:8:-5.81;1:11:-4.72",
        "smiles": "COc1cccc2c(O)cc(C(=O)[O-])nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxyanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxyanthranilate; 3-Methoxyanthranilic acid",
            "AlgaGEM: S_3_45_Methoxyanthranilate_c",
            "AraGEM: S_3_45_Methoxyanthranilate_c",
            "KEGG: C05831",
            "Maize_C4GEM: S_3_45_Methoxyanthranilate_c",
            "iRS1563: M_C05831_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -15.78,
        "deltagerr": 1.09,
        "formula": "C8H8NO3",
        "id": "cpd03462",
        "inchikey": "SXOPCLUOUFQBJV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-Methoxyanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.41;1:8:1.90",
        "pkb": "1:6:4.78;1:11:-7.14",
        "smiles": "COc1cccc(C(=O)[O-])c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyindoleacetylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyindoleacetylglycine",
            "AlgaGEM: S_5_45_Hydroxyindoleacetylglycine_c",
            "AraGEM: S_5_45_Hydroxyindoleacetylglycine_c",
            "KEGG: C05832",
            "Maize_C4GEM: S_5_45_Hydroxyindoleacetylglycine_c",
            "iRS1563: M_C05832_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -3.92,
        "deltagerr": 1.23,
        "formula": "C12H11N2O4",
        "id": "cpd03463",
        "inchikey": "LFUCRBSGQMAKCO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "5-Hydroxyindoleacetylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.55;1:8:17.36;1:13:15.76;1:17:3.65",
        "pkb": "1:7:-5.51;1:15:-2.98",
        "smiles": "O=C([O-])CNC(=O)Cc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyldioxyindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-3-methyloxindole; 3-Methyldioxyindole",
            "KEGG: C05834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.94,
        "deltagerr": 1.56,
        "formula": "C9H9NO2",
        "id": "cpd03464",
        "inchikey": "XCHBYBKNFIOSBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "3-Methyldioxyindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.78;1:12:13.19",
        "pkb": "1:10:-9.07;1:12:-4.07",
        "smiles": "CC1(O)C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Formaminobenzoylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Formaminobenzoylacetate",
            "KEGG: C05835",
            "iRS1563: M_C05835_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.22,
        "deltagerr": 1.28,
        "formula": "C10H8NO4",
        "id": "cpd03465",
        "inchikey": "ZGQVEYFFYPOUKD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "2-Formaminobenzoylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.98;1:7:16.24;1:14:3.62",
        "pkb": "1:8:-7.81;1:13:-4.51",
        "smiles": "O=CNc1ccccc1C(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole-3-acetaldoxime",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O",
        "id": "cpd03466",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Indole-3-acetaldoxime",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Glucobrassicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-IMG; 3-indolymethyl glucosinolate; 3-indolymethyl-glucosinolate; Glucobrassicin; Indolylmethyl glucosinolate; Indolylmethyl-glucosinolate; glucobrassicin; indolylmethyl glucosinolate; indolylmethyl-glucosinolate",
            "AlgaGEM: S_Glucobrassicin_c",
            "AraCyc: CPD-1863",
            "KEGG: C05837",
            "MetaCyc: CPD-1863",
            "PlantCyc: CPD-1863"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -232.94,
        "deltagerr": 3.98,
        "formula": "C16H19N2O9S2",
        "id": "cpd03467",
        "inchikey": "DNDNWOWHUWNBCK-NMIPTCLMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Glucobrassicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:12.45;1:14:-3.43;1:19:14.37;1:20:13.33;1:21:14.86;1:24:15.37",
        "pkb": "1:5:-0.29;1:8:-5.06;1:13:-3.78;1:19:-3.66;1:20:-3.65;1:21:-2.98",
        "smiles": "O=S(=O)([O-])O/N=C(\\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Coumarinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Coumarinate; cis-2-Hydroxycinnamate; coumarinate; coumarinic acid",
            "AraCyc: CPD-7418",
            "BiGG: 2coum",
            "BrachyCyc: CPD-7418",
            "KEGG: C05838",
            "MetaCyc: CPD-7418"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.09,
        "deltagerr": 0.74,
        "formula": "C9H7O3",
        "id": "cpd03468",
        "inchikey": "PMOWTIHVNWZYFI-WAYWQWQTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "2-Coumarinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.35;1:11:3.35",
        "pkb": "1:7:-6.04",
        "smiles": "O=C([O-])/C=C\\c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucosyl-2-coumarinate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucosyl-2-coumarinate; cis-beta-D-Glucosyl-2-hydroxycinnamate; cis-coumarinic acid-beta-D-glucoside; coumarinate glucoside; coumarinic acid glucoside",
            "AraCyc: CPD-7417",
            "BiGG: bdg2hc",
            "BrachyCyc: CPD-7417",
            "KEGG: C05839",
            "MetaCyc: CPD-7417"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.96,
        "deltagerr": 1.13,
        "formula": "C15H17O8",
        "id": "cpd03469",
        "inchikey": "GVRIYIMNJGULCZ-QLFWQTQQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "beta-D-Glucosyl-2-coumarinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.01;1:20:14.42;1:21:15.03;1:22:13.20;1:23:12.20",
        "pkb": "1:12:-5.37;1:14:-4.30;1:20:-3.68;1:21:-2.98;1:22:-3.65;1:23:-3.95",
        "smiles": "O=C([O-])/C=C\\c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iasp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iminobutanedioate; 2-iminosuccinate; Iminoaspartate; Iminoaspartic acid; Iminosuccinate; alpha-iminosuccinate; iminoaspartate",
            "AraCyc: IMINOASPARTATE",
            "BiGG: iasp",
            "BrachyCyc: IMINOASPARTATE",
            "KEGG: C05840",
            "MetaCyc: IMINOASPARTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -109.15,
        "deltagerr": 0.48,
        "formula": "C4H4NO4",
        "id": "cpd03470",
        "inchikey": "NMUOATVLLQEYHI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Iminoaspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.28;1:8:3.98",
        "pkb": "1:4:2.48",
        "smiles": "[NH2+]=C(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicotinate D-ribonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicotinate D-ribonucleoside; beta-D-Ribosylnicotinate; beta-D-ribosylnicotinate; nicotinate riboside; nicotinic acid ribose; nicotinic acid riboside; ribosylnicotinate",
            "AraCyc: CPD-8259",
            "BiGG: nicrns",
            "BrachyCyc: CPD-8259",
            "KEGG: C05841",
            "MetaCyc: CPD-8259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.34,
        "deltagerr": 1.21,
        "formula": "C11H13NO6",
        "id": "cpd03471",
        "inchikey": "PUEDDPCUCPRQNY-ZYUZMQFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Nicotinate D-ribonucleoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.16;1:9:11.72;1:13:13.67;1:16:2.76;1:18:14.74",
        "pkb": "1:3:-4.54;1:9:-4.22;1:13:-3.73;1:18:-2.98",
        "smiles": "O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N'-Methyl-2-pyridone-5-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-5-carboxylamide-2-pyridone; N'-Methyl-2-pyridone-5-carboxamide; N1-Methyl-2-pyridone-5-carboxamide",
            "KEGG: C05842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.41,
        "deltagerr": 0.79,
        "formula": "C7H8N2O2",
        "id": "cpd03472",
        "inchikey": "JLQSXXWTCJPCBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "N'-Methyl-2-pyridone-5-carboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.93",
        "pkb": "1:8:-0.33;1:11:-3.97",
        "smiles": "Cn1cc(C(N)=O)ccc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-4-pyridone-3-carboximide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-pyridone-3-carboximide; N'-Methyl-4-pyridone-5-carboxamide; N1-Methyl-4-pyridone-5-carboxamide",
            "KEGG: C05843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.41,
        "deltagerr": 0.79,
        "formula": "C7H8N2O2",
        "id": "cpd03473",
        "inchikey": "KTLRWTOPTKGYQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "1-Methyl-4-pyridone-3-carboximide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.73",
        "pkb": "1:7:-6.34;1:9:-1.10",
        "smiles": "Cn1ccc(=O)c(C(N)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Glutamyl-taurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Glutamyl-taurine; 5-L-Glutamyl-taurine; Glutaurine",
            "AlgaGEM: S_5_45_L_45_Glutamyl_45_taurine_c",
            "AraGEM: S_5_45_L_45_Glutamyl_45_taurine_c",
            "KEGG: C05844",
            "Maize_C4GEM: S_5_45_L_45_Glutamyl_45_taurine_c",
            "iRS1563: M_C05844_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -233.74,
        "deltagerr": 1.08,
        "formula": "C7H13N2O6S",
        "id": "cpd03474",
        "inchikey": "WGXUDTHMEITUBO-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "5-Glutamyl-taurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-0.98;1:7:15.08;1:15:1.59",
        "pkb": "1:10:-1.67;1:14:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)NCCS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosaminyldiphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosaminyldiphosphoundecaprenol",
            "KEGG: C05845"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 487.86,
        "deltagerr": 6.25,
        "formula": "C54H85NO12P2",
        "id": "cpd03475",
        "inchikey": "ZKFSHNSNRONOEA-NOVYZZLPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1001.0,
        "name": "N-Acetyl-D-galactosaminyldiphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.24;1:17:14.20;1:20:13.00;1:23:1.73;1:26:3.17;1:28:14.87",
        "pkb": "1:14:-4.54;1:17:-3.52;1:20:-3.63;1:28:-2.98;1:33:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(\\C)C/C=C(\\C)C/C=C(\\C)C/C=C(\\C)C/C=C(\\C)C/C=C(\\C)C/C=C(\\C)C/C=C(\\C)C/C=C(\\C)C/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyisopentenyldiphosphate; Polyisopentenylpyrophosphate; Polyprenyl diphosphate; all-trans-Polyprenyl diphosphate; trans-Polyisopentenyldiphosphate",
            "KEGG: C05847"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O7P2",
        "id": "cpd03476",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Polyprenyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin K1 oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,3-Epoxyphytyl)menaquinone; 1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone; 1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)- naphth[2,3-b]oxirene-2,7-dione; 1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-naphth[2,3-b]oxirene-2,7-dione; 2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone; 2,3-Epoxyphylloquinone; 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone; 2,3-epoxyphylloquinone; Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)- Phylloquinone oxide; Phylloquinone epoxide; Phylloquinone oxide; Phylloquinone, epoxide; Phylloquinone-2,3-epoxide; Vitamin K 2,3-epoxide; Vitamin K1 2,3-epoxide; Vitamin K1 epoxide; Vitamin K1 oxide; Vitamin K1, epoxide; vitamin K 2,3-epoxide",
            "KEGG: C05849",
            "MetaCyc: 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.98,
        "deltagerr": 6.63,
        "formula": "C31H46O3",
        "id": "cpd03477",
        "inchikey": "KUTXFBIHPWIDJQ-HBDFACPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Vitamin K1 oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.37;1:9:-8.77;1:12:-8.00",
        "smiles": "C/C(=C\\CC12OC1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rattex",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzopyrone; 1,2-benzopyrone; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone; 2H-1-Benzopyran-2-one; 5,6-Benzo-2-pyrone; Benzo-alpha-pyrone; Coumarin; Coumarine; Coumarinic anhydride; Cumarin; Rattex; Tonka bean camphor; cis-o-Coumarinic acid lactone; coumarin; cumarin; o-Hydroxycinnamic acid lactone",
            "AraCyc: COUMARIN",
            "BiGG: coumarin",
            "BrachyCyc: COUMARIN",
            "KEGG: C05851",
            "MetaCyc: COUMARIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.19,
        "deltagerr": 1.73,
        "formula": "C9H6O2",
        "id": "cpd03479",
        "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Rattex",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-6.94",
        "smiles": "O=c1ccc2ccccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyphenylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-hydroxybenzene)acetic acid; (2-hydroxyphenyl)acetate; (2-hydroxyphenyl)acetic acid; (o-hydroxyphenyl)acetate; (o-hydroxyphenyl)acetic acid; 2-Hydroxyphenylacetate; 2-Hydroxyphenylacetic acid; 2-hydroxybenzeneacetic acid; 2-hydroxyphenylacetate; 2-hydroxyphenylacetic acid; acetic acid, (o-hydroxyphenyl)-; benzeneacetic acid, 2-hydroxy-; o-hydroxy phenylacetic acid; o-hydroxyphenylacetate; o-hydroxyphenylacetic acid",
            "AraCyc: CPD-11495",
            "BiGG: 2hyoxplac",
            "CornCyc: CPD-11495",
            "KEGG: C05852",
            "MetaCyc: CPD-11495"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.26,
        "deltagerr": 0.65,
        "formula": "C8H7O3",
        "id": "cpd03480",
        "inchikey": "CCVYRRGZDBSHFU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "2-Hydroxyphenylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.38;1:10:4.00",
        "pkb": "1:6:-6.02",
        "smiles": "O=C([O-])Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2phetoh",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylethanol; 2-phenylethanol; Phenethyl alcohol; Phenylethyl alcohol; benzeneethanol; phenethanol",
            "AraCyc: CPD-7035",
            "BiGG: 2phetoh",
            "BrachyCyc: CPD-7035",
            "KEGG: C05853",
            "MetaCyc: CPD-7035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.83,
        "deltagerr": 0.61,
        "formula": "C8H10O",
        "id": "cpd03481",
        "inchikey": "WRMNZCZEMHIOCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "2-phenylethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.88",
        "pkb": "1:9:-2.41",
        "smiles": "OCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-2-oxo-4-pentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Carboxy-2-oxo-4-pentanoate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4O5",
        "id": "cpd03482",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "4-Carboxy-2-oxo-4-pentanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "p-Coumaryl alcohol 4-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxycinnamyl alcohol 4-D-glucoside; p-Coumaryl alcohol 4-O-glucoside",
            "KEGG: C05855",
            "TS_Athaliana: met294_c",
            "iRS1597: C05855_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.12,
        "deltagerr": 1.13,
        "formula": "C15H20O7",
        "id": "cpd03483",
        "inchikey": "CRVXJSNSTGEXDX-HHMSBIESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "p-Coumaryl alcohol 4-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.96;1:19:13.19;1:20:14.39;1:21:12.20;1:22:15.72",
        "pkb": "1:10:-5.36;1:12:-4.30;1:18:-2.98;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-2.53",
        "smiles": "OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiamine aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiamin aldehyde; Thiamine aldehyde; thiamin-aldehyde; thiamine-aldehyde",
            "KEGG: C05856",
            "MetaCyc: THIAMINE-ALDEHYDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 61.66,
        "deltagerr": 2.56,
        "formula": "C12H15N4OS",
        "id": "cpd03484",
        "inchikey": "YLTKXCQXTWMOIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Thiamine aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.82;1:16:11.94",
        "pkb": "1:5:-1.15;1:6:-6.03;1:7:5.54;1:18:-7.07",
        "smiles": "Cc1ncc(C[n+]2csc(CC=O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acmam",
        "abstract_compound": null,
        "aliases": [
            "BiGG: acmam; acmum",
            "iMO1053-PAO1: acmam"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18NO8",
        "id": "cpd03485",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "N-Acetyl-D-muramoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "uaAgla",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenol; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl- D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine",
            "AlgaGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45_L_45_alanyl_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "AraGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45_L_45_alanyl_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "BiGG: uaAgla",
            "Maize_C4GEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45_L_45_alanyl_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "iAO358: cll_275"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H140N7O21P2",
        "id": "cpd03486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1668.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "uaaAgla",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine",
            "AlgaGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "AraGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "BiGG: uaaAgla",
            "Maize_C4GEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "iGT196: uaaAgla"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C94H153N8O26P2",
        "id": "cpd03487",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1871.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "uaaAgtla",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine",
            "AlgaGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutaminyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "AraGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutaminyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "BiGG: uaaAgtla",
            "Maize_C4GEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutaminyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "iGT196: uaaAgtla"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C94H155N9O25P2",
        "id": "cpd03488",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1871.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C104H170N14O30P2",
        "id": "cpd03489",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2156.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "uGgl",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine",
            "AraCyc: CPD-209",
            "BiGG: uAgl; uGgl",
            "CornCyc: CPD-209",
            "KEGG: C05892",
            "MetaCyc: CPD-209"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -471.89,
        "deltagerr": 2.46,
        "formula": "C34H52N7O24P2",
        "id": "cpd03490",
        "inchikey": "WXBLSQNZKMJACT-BYEZXYKXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1004.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:1.72;1:25:2.81;1:27:12.05;1:36:13.65;1:49:3.30;1:51:9.58;1:63:3.82",
        "pkb": "1:67:10.32",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uaaGgla",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine",
            "AlgaGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_gamma_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "AraGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_gamma_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "BiGG: uaaGgla",
            "KEGG: C05893",
            "Maize_C4GEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_gamma_45_D_45_glutamyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 718.0,
        "deltagerr": 8.38,
        "formula": "C94H153N8O26P2",
        "id": "cpd03491",
        "inchikey": "ULXTYUPMJXVUHQ-OVTFQNCVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1871.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:11.78;1:22:12.35;1:35:13.61;1:41:3.30;1:63:3.79;1:88:2.82;1:91:1.71",
        "pkb": "1:59:10.19",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uaaGgtla",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine",
            "AlgaGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_isoglutaminyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "AraGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_isoglutaminyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c",
            "BiGG: uaaGgtla",
            "KEGG: C05894",
            "Maize_C4GEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_isoglutaminyl_45_L_45_lysyl_45_D_45_alanyl_45_D_45_alanine_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 778.2,
        "deltagerr": 8.44,
        "formula": "C94H155N9O25P2",
        "id": "cpd03492",
        "inchikey": "CALJPWOWZPDIQK-PRHZHQPTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1871.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:11.62;1:25:12.54;1:38:12.08;1:60:13.67;1:66:3.63;1:91:2.99;1:94:1.72",
        "pkb": "1:62:10.19",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",
            "KEGG: C05895"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -862.25,
        "deltagerr": 10.62,
        "formula": "C104H170N14O30P2",
        "id": "cpd03493",
        "inchikey": "CXIOLGPNCLFPPI-SUNKJSOLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2157.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:11.61;1:25:12.53;1:38:12.08;1:60:13.67;1:66:3.63;1:91:2.99;1:94:1.72",
        "pkb": "1:113:7.84",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uagmda",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanyl-D-alanine-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso- 2,6-diaminopimeloyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2-6-diaminopimeloyl-D-alanyl-D-alanine; a peptidoglycan with cleaved N-acetyl-glucosamine; lipid intermediate I; undecaprenyl-pyrophosphoryl-MurNAc-pentapeptide; undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
            "AraCyc: C5",
            "BiGG: uagmda",
            "BrachyCyc: C5",
            "KEGG: C05897",
            "MetaCyc: C5"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 655.28,
        "deltagerr": 7.93,
        "formula": "C87H139N7O23P2",
        "id": "cpd03494",
        "inchikey": "PNWZQTONLRRPST-KLDRQJOASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1711.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2-6-diaminopimeloyl-D-alanyl-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:2.10;1:23:12.05;1:28:13.63;1:56:2.99;1:58:3.51;1:79:1.51;1:83:4.03",
        "pkb": "1:77:9.53",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uaagmda",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl--N-acetylglucosamine-L-ala-D-glu-meso-2-6-diaminopimeloyl-D-ala-D-ala",
            "AlgaGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutamyl_45_meso_45_2_44_6_45_diaminopimeloyl_45_D_45_alanyl_45_D_45_alanine_c",
            "AraGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutamyl_45_meso_45_2_44_6_45_diaminopimeloyl_45_D_45_alanyl_45_D_45_alanine_c",
            "BiGG: uaagmda",
            "KEGG: C05898",
            "Maize_C4GEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutamyl_45_meso_45_2_44_6_45_diaminopimeloyl_45_D_45_alanyl_45_D_45_alanine_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 629.27,
        "deltagerr": 8.36,
        "formula": "C95H152N8O28P2",
        "id": "cpd03495",
        "inchikey": "OXJNZXDFVLDLEI-MBCYCBSHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1914.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl--N-acetylglucosamine-L-ala-D-glu-meso-2-6-diaminopimeloyl-D-ala-D-ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:2.10;1:34:11.95;1:39:13.59;1:67:2.99;1:69:3.51;1:90:1.51;1:94:4.03",
        "pkb": "1:88:9.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uaagtmda",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
            "AlgaGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutaminyl_45_meso_45_2_44_6_45_diaminopimeloyl_45_D_45_alanyl_45_D_45_alanine_c",
            "AraGEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutaminyl_45_meso_45_2_44_6_45_diaminopimeloyl_45_D_45_alanyl_45_D_45_alanine_c",
            "BiGG: uaagtmda",
            "Maize_C4GEM: S_Undecaprenyl_45_diphospho_45_N_45_acetylmuramoyl_45__40_N_45_acetylglucosamine_41__45_L_45_alanyl_45_D_45_glutaminyl_45_meso_45_2_44_6_45_diaminopimeloyl_45_D_45_alanyl_45_D_45_alanine_c",
            "iGT196: uaagtmda"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H154N9O27P2",
        "id": "cpd03496",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1914.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C105H169N14O32P2",
        "id": "cpd03497",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2199.0,
        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Piceatannol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',4'5-Tetrahydroxystilbene; Piceatannol",
            "AlgaGEM: S_3_44_3_39__44_4_39_5_45_Tetrahydroxystilbene_c",
            "AraGEM: S_3_44_3_39__44_4_39_5_45_Tetrahydroxystilbene_c",
            "KEGG: C05901",
            "Maize_C4GEM: S_3_44_3_39__44_4_39_5_45_Tetrahydroxystilbene_c",
            "iRS1563: M_C05901_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.29,
        "deltagerr": 2.1,
        "formula": "C14H12O4",
        "id": "cpd03498",
        "inchikey": "CDRPUGZCRXZLFL-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Piceatannol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.99;1:6:12.18;1:17:8.41;1:18:10.12",
        "pkb": "1:4:-6.80;1:6:-6.78;1:17:-6.18;1:18:-6.18",
        "smiles": "Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxyapigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxyapigenin; 3-O-Methylkaempferol; 3-O-methylkaempferol; 3-methoxyapigenin; 3-methylkaempferol; isokaempferide; kaempferol 3-methyl ether",
            "AraGEM: S_3_45_Methoxyapigenin_c",
            "KEGG: C05902",
            "Maize_C4GEM: S_3_45_Methoxyapigenin_c",
            "MetaCyc: CPD-14950",
            "iRS1563: M_C05902_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.95,
        "deltagerr": 2.59,
        "formula": "C16H11O6",
        "id": "cpd03499",
        "inchikey": "VJJZJBUCDWKPLC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "3-Methoxyapigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.88;1:15:6.38;1:22:8.65",
        "pkb": "1:5:-6.67;1:8:-9.87;1:10:-6.40;1:13:-4.87;1:15:-7.70;1:22:-6.41",
        "smiles": "COc1c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, chloride; 3,4',5,7-Tetrahydroxyflavylium chloride; 3,4',5,7-tetrahydroxyflavylium chloride; 3,5,7-Trihydroxy-2-(4-hydroxyphenil)-1-benzopyrylium chloride; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride; Flavylium, 3,4',5,7-tetrahydroxy-, chloride; Pelargonidin; Pelargonidin chloride; Pelargonidol chloride; pelargonidin",
            "AraCyc: PELARGONIDIN-CMPD",
            "BrachyCyc: PELARGONIDIN-CMPD",
            "CornCyc: PELARGONIDIN-CMPD",
            "KEGG: C05904",
            "MetaCyc: PELARGONIDIN-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10O5",
        "id": "cpd03501",
        "inchikey": "XVFMGWDSJLBXDZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Pelargonidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:6.84;1:12:6.03;1:14:7.81;1:20:8.72",
        "pkb": "1:9:-5.97;1:12:-6.41;1:14:-5.87;1:20:-5.58",
        "smiles": "[O-]c1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IdB 1027",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium; 3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3,3',4',5,7-Pentahydroxyflavylium chloride; 3,3',4',5,7-Pentahydroxyflavyliumchlorid; 3,3',4',5,7-pentahydroxyflavylium; Chlorure de 3,3',4',5,7-pentahydroxyflavylium; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027; cyanidin; cyanidol",
            "AraCyc: CPD-591",
            "BrachyCyc: CPD-591",
            "CornCyc: CPD-591",
            "KEGG: C05905",
            "MetaCyc: CPD-591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10O6",
        "id": "cpd03502",
        "inchikey": "VEVZSMAEJFVWIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "IdB 1027",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:6.01;1:15:11.75;1:18:8.39;1:20:6.81;1:21:7.72",
        "pkb": "1:9:-6.41;1:15:-6.34;1:18:-6.39;1:20:-5.97;1:21:-5.87",
        "smiles": "[O-]c1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resivit",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S)-leucocyanidin; 2,3-trans-3,4-cis-Leucocyanidin; 2,3-trans-3,4-cis-leucocyanidin; 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol; 3,3',4,4',5,7-Flavanhexol; 3,4-Cyanidiol; Leucoanthocyanidol; Leucocianidol; Leucocyanidin; Leucocyanidol; Leukocyanidine; Procyanidol; Resivit; leucocyanidin",
            "AraCyc: CPD-590",
            "BrachyCyc: CPD-590",
            "ChlamyCyc: CPD-590",
            "KEGG: C05906",
            "MetaCyc: CPD-590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.61,
        "deltagerr": 3.13,
        "formula": "C15H14O7",
        "id": "cpd03503",
        "inchikey": "SBZWTSHAFILOTE-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Resivit",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.40;1:10:8.95;1:13:13.11;1:15:9.55;1:21:10.85;1:22:12.47",
        "pkb": "1:5:-4.93;1:8:-3.70;1:10:-4.73;1:13:-3.70;1:15:-5.43;1:21:-6.30;1:22:-6.29",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteoforol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Deoxyleucocyanidin; Luteoforol; leucoluteolinidin; luteoforol",
            "KEGG: C05907",
            "MetaCyc: CPD-11941",
            "iRS1597: C05907_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.13,
        "deltagerr": 3.12,
        "formula": "C15H14O6",
        "id": "cpd03504",
        "inchikey": "FSYDWKPCKNCRDI-ABLWVSNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Luteoforol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.38;1:12:8.96;1:14:9.56;1:20:10.87;1:21:12.66",
        "pkb": "1:3:-4.92;1:10:-3.27;1:12:-4.72;1:14:-5.43;1:20:-6.30;1:21:-6.29",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ephdine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride; 3,3',4',5,5',7-Hexahydroxyflavylium chloride; 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride; 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchlorid; Chlorure de 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium; Delfinidol chloride; Delphinidin; Delphinidin chloride; Delphinidine; Delphinidol; Ephdine; IdB 1056; delfinidin; delphinidin",
            "AraCyc: CPD-7090",
            "BrachyCyc: CPD-7090",
            "CornCyc: CPD-7090",
            "KEGG: C05908",
            "MetaCyc: CPD-7090"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H9O7",
        "id": "cpd03505",
        "inchikey": "JKHRCGUTYDNCLE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Ephdine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:5.98;1:15:10.76;1:16:13.42;1:19:8.14;1:21:6.77;1:22:7.56",
        "pkb": "1:9:-6.41;1:15:-6.05;1:16:-6.05;1:19:-6.71;1:21:-5.97;1:22:-5.87",
        "smiles": "[O-]c1cc2c([O-])cc(O)cc2[o+]c1-c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucodelphinidin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S)-leucodelfinidin; (2R,3S,4S)-leucodelphinidin; (2R,3S,4S)-leucoefdin; Leucodelphinidin; leucodelfinidin; leucodelphinidin; leucoefdin",
            "AraCyc: CPD-7088",
            "BrachyCyc: CPD-7088",
            "ChlamyCyc: CPD-7088",
            "KEGG: C05909",
            "MetaCyc: CPD-7088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -169.87,
        "deltagerr": 3.61,
        "formula": "C15H14O8",
        "id": "cpd03506",
        "inchikey": "ZEACOKJOQLAYTD-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Leucodelphinidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.19;1:12:10.64;1:14:9.41;1:15:12.90;1:21:8.70;1:22:11.25;1:23:14.82",
        "pkb": "1:3:-4.93;1:10:-3.70;1:12:-4.73;1:14:-5.43;1:15:-3.71;1:21:-6.01;1:22:-6.01;1:23:-6.61",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrotricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-dihydrotricetin; 3',4',5'-pentahydroxyflavanone; 5,7,3',4',5'-pentahydroxyflavanone; Dihydrotricetin; Pentahydroxyflavanone; dihydrotricetin",
            "AraCyc: CPD-7214",
            "BrachyCyc: CPD-7214",
            "CornCyc: CPD-7214",
            "KEGG: C05911",
            "MetaCyc: CPD-7214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -192.77,
        "deltagerr": 2.6,
        "formula": "C15H12O7",
        "id": "cpd03507",
        "inchikey": "USQXPEWRYWRRJD-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Dihydrotricetin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.28;1:10:7.82;1:14:8.79;1:20:11.06;1:21:14.57;1:22:9.58",
        "pkb": "1:5:-4.95;1:8:-7.89;1:10:-5.06;1:14:-6.38;1:20:-6.01;1:21:-6.01;1:22:-6.61",
        "smiles": "O=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z)-Phycoerythrobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-Phycoerythrobilin; (3Z)-phycoerythrobilin",
            "KEGG: C05912",
            "MetaCyc: 3Z-PHYCOERYTHROBILIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -5.98,
        "deltagerr": 7.9,
        "formula": "C33H36N4O6",
        "id": "cpd03508",
        "inchikey": "IGJXAXFFKKRFKU-ISRBKNAYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "(3Z)-Phycoerythrobilin",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.87;1:23:13.60;1:24:11.21;1:27:4.45;1:30:15.26;1:43:3.86",
        "pkb": "1:11:5.94;1:38:-0.36",
        "smiles": "C=CC1=C(C)[C@@H](CC2=N/C(=C\\c3[nH]c(/C=C4\\NC(=O)[C@H](C)\\C4=C\\C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z)-Phytochromobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-Phytochromobilin; (3Z)-phytochromobilin",
            "AraCyc: 3Z-PHYTOCHROMOBILIN",
            "BrachyCyc: 3Z-PHYTOCHROMOBILIN",
            "CornCyc: 3Z-PHYTOCHROMOBILIN",
            "KEGG: C05913",
            "MetaCyc: 3Z-PHYTOCHROMOBILIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 22.35,
        "deltagerr": 9.91,
        "formula": "C33H34N4O6",
        "id": "cpd03509",
        "inchikey": "DKMLMZVDTGOEGU-AIKFXVFZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "(3Z)-Phytochromobilin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.95;1:21:15.41;1:24:11.43;1:27:3.86;1:30:10.81;1:43:4.45",
        "pkb": "1:11:5.85;1:38:-3.43",
        "smiles": "C=CC1=C(C)/C(=C/C2=N/C(=C\\c3[nH]c(/C=C4\\NC(=O)[C@H](C)\\C4=C\\C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bathorhodopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bathorhodopsin",
            "BiGG: bathorhodopsin",
            "JP_Creinhardtii_MSB: M_bathorhodopsin_s",
            "KEGG: C05914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28R",
        "id": "cpd03510",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Bathorhodopsin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lumirhodopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lumirhodopsin",
            "BiGG: lumirhodopsin",
            "JP_Creinhardtii_MSB: M_lumirhodopsin_s",
            "KEGG: C05915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28R",
        "id": "cpd03511",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Lumirhodopsin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metarhodopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Metarhodopsin",
            "BiGG: metarhodopsin",
            "JP_Creinhardtii_MSB: M_metarhodopsin_s",
            "KEGG: C05916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28R",
        "id": "cpd03512",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Metarhodopsin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iodopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodopsin",
            "KEGG: C05917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28R",
        "id": "cpd03513",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Iodopsin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*=C/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinene 2",
        "abstract_compound": null,
        "aliases": [
            "Name: (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- 2,4,6,8-nonatetraenal; (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenal; 3,4-Didehydroretinal; 3-Dehydroretinal; 3-Dehydroretinaldehyde; Dehydroretinal; Dehydroretinaldehyd; Dehydroretinaldehyde; Retinene 2; Vitamin A2 aldehyde; all-trans-3,4-Dehydroretinal; all-trans-3-Dehydroretinal; all-trans-Dehydroretinal; alpha-Retinene; trans-3-Dehydroretinal",
            "KEGG: C05918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 334.8,
        "deltagerr": 2.66,
        "formula": "C20H26O",
        "id": "cpd03514",
        "inchikey": "QHNVWXUULMZJKD-OVSJKPMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Retinene 2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-cis-Dehydroretinal",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-cis-3,4-didehydroretinal; 11-cis-3-dehydroretinal; 11-cis-Dehydroretinal",
            "KEGG: C05919",
            "MetaCyc: CPD-14330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 334.8,
        "deltagerr": 2.66,
        "formula": "C20H26O",
        "id": "cpd03515",
        "inchikey": "QHNVWXUULMZJKD-IOUUIBBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "11-cis-Dehydroretinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\C=O)C(C)(C)CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Porphyropsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Porphyropsin",
            "KEGG: C05920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26R",
        "id": "cpd03516",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Porphyropsin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*=C/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)C=CCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "btamp",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotinyl-5'-AMP; Biotinyl-5-AMP",
            "AlgaGEM: S_Biotinyl_45_5_39__45_AMP_c",
            "BiGG: btamp",
            "KEGG: C05921",
            "iAF692: btamp",
            "iGT196: btamp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -313.07,
        "deltagerr": 3.83,
        "formula": "C20H27N7O9PS",
        "id": "cpd03517",
        "inchikey": "UTQCSTJVMLODHM-RHCAYAJFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.0,
        "name": "Biotinyl-5-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.09;1:20:0.83;1:28:13.36;1:29:12.41",
        "pkb": "1:28:-3.67;1:29:-3.85;1:32:-1.06;1:34:-7.46;1:36:3.94",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formamidopyrimidine nucleoside triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Formamidopyrimidine nucleoside triphosphate",
            "AlgaGEM: S_Formamidopyrimidine_32_nucleoside_32_triphosphate_c",
            "AraGEM: S_Formamidopyrimidine_32_nucleoside_32_triphosphate_c",
            "KEGG: C05922",
            "TS_Athaliana: met295_c",
            "iRS1563: M_C05922_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -790.78,
        "deltagerr": 2.31,
        "formula": "C10H14N5O15P3",
        "id": "cpd03518",
        "inchikey": "NDXMRXXKCCKQQV-UUOKFMHZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "Formamidopyrimidine nucleoside triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.54;1:9:7.95;1:18:13.52;1:20:14.18;1:24:2.53;1:28:0.90;1:31:3.30;1:32:7.27",
        "pkb": "1:18:-3.78;1:20:-3.66",
        "smiles": "Nc1nc(N[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Diaminopyrimidine nucleoside triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diaminopyrimidine nucleoside triphosphate",
            "AlgaGEM: S_2_44_5_45_Diaminopyrimidine_32_nucleoside_32_triphosphate_c",
            "AraGEM: S_2_44_5_45_Diaminopyrimidine_32_nucleoside_32_triphosphate_c",
            "KEGG: C05923",
            "TS_Athaliana: met296_c",
            "iRS1563: M_C05923_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -754.54,
        "deltagerr": 2.11,
        "formula": "C9H14N5O14P3",
        "id": "cpd03519",
        "inchikey": "CRXOALRUOMUPMC-UMMCILCDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "2,5-Diaminopyrimidine nucleoside triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.57;1:12:14.04;1:18:7.97;1:22:3.30;1:26:1.05;1:29:2.54;1:30:7.28",
        "pkb": "1:8:-3.78;1:11:0.38;1:12:-3.66",
        "smiles": "Nc1nc(N[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Molybdopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: H2Dtpp-mP; MPT; Molybdopterin; Pyranopterin; [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate; ene-dithiol pyranopterin; molybdopterin; pyranopterin-dithiolate",
            "AraCyc: CPD-4",
            "ChlamyCyc: CPD-4",
            "CornCyc: CPD-4",
            "KEGG: C05924",
            "MetaCyc: CPD-4"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -219.68,
        "deltagerr": 4.41,
        "formula": "C10H11N5O6PS2",
        "id": "cpd03520",
        "inchikey": "HPEUEJRPDGMIMY-IFQPEPLCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Molybdopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.68;1:2:6.52;1:15:15.03;1:19:18.05;1:23:1.19;1:24:5.90",
        "pkb": "1:15:-6.97;1:16:4.89;1:19:-9.06",
        "smiles": "Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhpmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate; 2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate; 7,8-Dihydroneopterin 3'-phosphate; 7,8-dihydro-D-neopterin 3'-phosphate; 7,8-dihydroneopterin 3'-phosphate; Dihydroneopterin phosphate; Dihydroneopterinmonophosphate; dihydroneopterin 3'-monophosphate; dihydroneopterin 3'-phosphate; dihydroneopterin-P",
            "AraCyc: DIHYDRONEOPTERIN-P",
            "BiGG: dhpmp",
            "BrachyCyc: DIHYDRONEOPTERIN-P",
            "KEGG: C05925",
            "MetaCyc: DIHYDRONEOPTERIN-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -288.45,
        "deltagerr": 2.6,
        "formula": "C9H12N5O7P",
        "id": "cpd03521",
        "inchikey": "PLSQMGZYOGSOCE-XINAWCOVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Dihydroneopterin phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.66;1:13:17.53;1:15:12.81;1:17:14.32;1:20:1.51;1:21:6.48",
        "pkb": "1:3:0.20;1:6:-5.02;1:13:-1.52;1:15:-3.70;1:17:-3.55",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)COP(=O)([O-])[O-])CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: (D-erythro-1,2,3-trihydroxypropyl)-pterin; 6-(D-erythro-1,2,3-Trihydroxypropyl)pterin; 6-D-erythro-Neopterin; D-Neopterin; D-erythro-Neopterin; Neopterin; [S-(R*,S*)]-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on; [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one; [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one; neopterin",
            "KEGG: C05926",
            "MetaCyc: CPD-15305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.1,
        "deltagerr": 2.83,
        "formula": "C9H11N5O4",
        "id": "cpd03522",
        "inchikey": "BMQYVXCPAOLZOK-XINAWCOVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Neopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.99;1:15:12.46;1:17:14.03;1:18:15.68",
        "pkb": "1:4:-0.72;1:5:-6.89;1:12:-5.41;1:15:-3.90;1:17:-3.61;1:18:-2.98",
        "smiles": "Nc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h2mpt",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydromethanopterin; 7,8-dihydromethanopterin; DHMPT; H2MPT; dihydromethanopterin",
            "BiGG: h2mpt",
            "KEGG: C05927",
            "MetaCyc: CPD-10789",
            "iAF692: h2mpt"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -539.39,
        "deltagerr": 3.33,
        "formula": "C30H40N6O16P",
        "id": "cpd03523",
        "inchikey": "WTMBWYHMZCVPRJ-WJBIZLLUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.0,
        "name": "7,8-Dihydromethanopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.63;1:15:19.13;1:28:13.14;1:37:12.22;1:39:13.98;1:43:1.76;1:49:3.01;1:52:4.14",
        "pkb": "1:15:3.53;1:28:-3.61;1:37:-3.95;1:39:-3.68",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Formyl-THF-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-10-Formyltetrahydropteroyldiglutamate; (6R)-10-HCO-H4PteGlu2; 10-Formyl-THF-L-glutamate; 10-Formyltetrahydrofolyl L-glutamate; 10-formyl-H4PteGlu2; 10-formyl-THF di-L-glutamate; 10-formyl-tetrahydrofolate di-L-glutamate; N10-formyl-H4F di-L-glutamate; N10-formyl-H4PteGlu2; N10-formyl-THF di-L-glutamate; N10-formyl-tetrahydrofolate di-L-glutamate",
            "BiGG: 10fthfglu__L",
            "JP_Creinhardtii_MSB: M_10fthfglu_DASH_L_c; M_10fthfglu_DASH_L_m",
            "KEGG: C05928",
            "MetaCyc: CPD-17115",
            "iRS1597: C05928_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -251.75,
        "deltagerr": 3.5,
        "formula": "C25H27N8O10",
        "id": "cpd03524",
        "inchikey": "BHBZPCBOCZGPTF-KBMXLJTQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.0,
        "name": "10-Formyl-THF-L-glutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.82;1:13:17.62;1:24:15.06;1:30:3.61;1:33:13.79;1:39:3.01;1:42:4.30",
        "pkb": "1:6:0.61;1:13:-3.17",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucglu",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(3-Carboxypropanoylamino)pentanedioic acid; N-Succinyl-L-glutamate; N2-Succinyl-L-glutamate; N2-succinylglutamate; N2-succinylglutamatic acid; N2-succinylglutamic acid",
            "BiGG: sucglu",
            "ChlamyCyc: N2-SUCCINYLGLUTAMATE",
            "EcoCyc: N2-SUCCINYLGLUTAMATE",
            "KEGG: C05931",
            "MetaCyc: N2-SUCCINYLGLUTAMATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -173.41,
        "deltagerr": 0.63,
        "formula": "C9H10NO7",
        "id": "cpd03525",
        "inchikey": "JCNBNOQGFSXOML-YFKPBYRVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "N-Succinyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.99;1:6:3.15;1:9:4.43;1:15:3.78",
        "pkb": "1:16:-1.99",
        "smiles": "O=C([O-])CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucgsa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid; N-Succinyl-L-glutamate 5-semialdehyde; N2-Succinyl-L-glutamate 5-semialdehyde; N2-succinyl-L-glutamate 5-semialdehyde; N2-succinylglutamate semialdehyde; N2-succinylglutamic semialdehyde; N2-succinylglutamic-semialdehyde",
            "BiGG: sucgsa",
            "ChlamyCyc: CPD-822",
            "EcoCyc: CPD-822",
            "KEGG: C05932",
            "MetaCyc: CPD-822"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -111.17,
        "deltagerr": 0.61,
        "formula": "C9H11NO6",
        "id": "cpd03526",
        "inchikey": "XTOKIEIBKARFSZ-LURJTMIESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "N-Succinyl-L-glutamate 5-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.38;1:5:17.03;1:8:13.96;1:14:4.21",
        "pkb": "1:13:-1.99;1:16:-6.95",
        "smiles": "O=CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(omega)-Hydroxyarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(omega)-Hydroxy-L-arginine; N(omega)-Hydroxyarginine; N-(omega)-Hydroxyarginine",
            "BiGG: nwharg",
            "JP_Creinhardtii_MSB: M_nwharg_c",
            "KEGG: C05933",
            "iRS1563: M_C05933_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -76.57,
        "deltagerr": 3.27,
        "formula": "C6H15N4O3",
        "id": "cpd03527",
        "inchikey": "FQWRAVYMZULPNK-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "N-(omega)-Hydroxyarginine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.20;1:11:18.88;1:13:13.34",
        "pkb": "1:5:9.23;1:9:-3.04;1:12:7.46",
        "smiles": "N/C(NCCC[C@H]([NH3+])C(=O)[O-])=[NH+]/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxoarg-L",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N3O3",
        "id": "cpd03528",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "2-Oxoarginine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "n4abutn",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetamidobutanal; 4-acetamidobutanal; N-acetyl-4-aminobutanal; N-acetyl-gamma-aminobutyraldehyde; N4-Acetylaminobutanal",
            "AraCyc: CPD-30",
            "BiGG: n4abutn",
            "BrachyCyc: CPD-30",
            "KEGG: C05936",
            "MetaCyc: CPD-30"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.46,
        "deltagerr": 0.5,
        "formula": "C6H11NO2",
        "id": "cpd03529",
        "inchikey": "DDSLGZOYEPKPSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "N4-Acetylaminobutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.92;1:5:17.36",
        "pkb": "1:7:-1.42;1:9:-6.95",
        "smiles": "CC(=O)NCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hglusa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxyglutamate semialdehyde; L-4-Hydroxyglutamate semialdehyde; L-4-Hydroxyglutamatesemialdehyde; L-4-hydroxyglutamate semialdehyde",
            "AlgaGEM: S_L_45_4_45_Hydroxyglutamate_32_semialdehyde_c",
            "BiGG: 4hglusa",
            "KEGG: C05938",
            "MetaCyc: L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE",
            "TS_Athaliana: met298_c; met298_m; met298_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.9,
        "deltagerr": 0.33,
        "formula": "C5H9NO4",
        "id": "cpd03530",
        "inchikey": "XCXUZPXOFFRGGP-DMTCNVIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "L-4-Hydroxyglutamatesemialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.59;1:8:1.88",
        "pkb": "1:5:8.74;1:7:-3.43;1:10:-7.65",
        "smiles": "[NH3+][C@@H](C[C@@H](O)C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Linatine; N-(gamma-L-Glutamyl)amino-D-proline",
            "KEGG: C05939"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.87,
        "deltagerr": 1.52,
        "formula": "C10H16N3O5",
        "id": "cpd03531",
        "inchikey": "KWWHDNLMGLRNRN-NKWVEPMBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Linatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.18;1:8:4.03;1:17:1.92",
        "pkb": "1:2:-1.61;1:12:-5.53;1:16:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)NN1CCC[C@@H]1C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-4-hydroxy-5-aminovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-4-hydroxy-5-aminovalerate; 2-keto-4-hdyroxy-5-aminovalerate; 2-keto-4-hydroxy-5-amino-valerate; 2-keto-4-hydroxy-5-aminovalerate",
            "KEGG: C05941",
            "MetaCyc: 2-KETO-4-HYDROXY-5-AMINO-VALERATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.81,
        "deltagerr": 0.34,
        "formula": "C5H9NO4",
        "id": "cpd03532",
        "inchikey": "ICMJZHFYQVZYQN-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2-Oxo-4-hydroxy-5-aminovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.75;1:7:14.74;1:8:2.86",
        "pkb": "1:5:-9.74;1:7:-2.93;1:10:9.18",
        "smiles": "[NH3+]C[C@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrrole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-pyrrole-2-carboxylic acid; 2-pyrrolecarboxylic acid; PCA; Pyrrole-2-carboxylate; minalin; pyrrole-2-carboxylate; pyrrole-2-carboxylic acid",
            "KEGG: C05942",
            "MetaCyc: PYRROLE-2-CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.5,
        "deltagerr": 0.59,
        "formula": "C5H4NO2",
        "id": "cpd03533",
        "inchikey": "WRHZVMBBRYBTKZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Pyrrole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.17;1:7:3.62",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pantol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Panthenol; (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl butanamide; Bepanthen; Bepanthene; Bepantol; Cozyme; D(+)-Panthenol; D(+)-Pantothenyl alcohol; D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide; D-P-A Injection; D-Panthenol; Dexpanthenol; Ilopan; Motilyn; N-Pantoyl-propanolamine; Panadon; Panthenol; Panthoderm; Pantol; Pantothenol; Pantothenyl alcohol; Provitamin B; Synapan; Thenalton; Zentinic; bepanthen; d-Pantothenol; d-Pantothenyl alcohol; dexpanthenol; panthenol; pantothenol; pantothenylol alcohol",
            "KEGG: C05944",
            "MetaCyc: PANTOTHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.06,
        "deltagerr": 1.09,
        "formula": "C9H19NO4",
        "id": "cpd03534",
        "inchikey": "SNPLKNRPJHDVJA-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Pantol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.02;1:6:16.39;1:10:15.80;1:13:12.69",
        "pkb": "1:1:-2.79;1:10:-2.39;1:13:-3.81;1:14:-5.46",
        "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "argp",
        "abstract_compound": null,
        "aliases": [
            "Name: Arginine phosphate; L-Arginine phosphate; L-Arginine-NG-phosphoric acid; L-arginine phosphate; L-arginine-P; L-arginine-phosphate; N(omega)-Phospho-L-arginine; N-Phospho-L-arginine; N-phospho-L-arginine; N5-[Imino(phosphonoamino)methyl]L-ornithine; Nomega-phospho-L-arginine; Phosphoarginine; Phosphoarginine A; arg-P; arginine-P; arginine-phosphate; omega-N-Phosphoarginine; phospho-L-arginine; phosphoarginine",
            "BiGG: argp",
            "EcoCyc: L-ARGININE-P",
            "KEGG: C05945",
            "MetaCyc: L-ARGININE-P",
            "iYO844: argp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.02,
        "deltagerr": 1.22,
        "formula": "C6H14N4O5P",
        "id": "cpd03535",
        "inchikey": "CCTIOCVIZPCTGO-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Phosphoarginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.02;1:8:-2.95;1:9:3.91;1:15:2.14",
        "pkb": "1:2:-1.02;1:4:13.54;1:8:-8.31;1:14:9.12",
        "smiles": "[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Keto-LTB4",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Keto-LTB4; 12-Keto-leukotriene B4; 5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid",
            "KEGG: C05949"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 233.32,
        "deltagerr": 1.78,
        "formula": "C20H29O4",
        "id": "cpd03538",
        "inchikey": "SJVWVCVZWMJXOK-NOJHDUNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "12-Keto-LTB4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.87;1:14:4.65;1:16:16.27",
        "pkb": "1:6:-1.55;1:17:-4.75",
        "smiles": "CCCCC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-COOH-LTB4",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-COOH-LTB4; 20-COOH-Leukotriene B4; 20-Carboxy-leukotriene B4; 5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid",
            "KEGG: C05950"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 134.5,
        "deltagerr": 1.62,
        "formula": "C20H28O6",
        "id": "cpd03539",
        "inchikey": "SXWGPVJGNOLNHT-VFLUTPEKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "20-COOH-LTB4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.87;1:11:4.93;1:17:17.72;1:25:4.33",
        "pkb": "1:4:-1.27;1:17:-1.88",
        "smiles": "O=C([O-])CCCC/C=C\\C[C@@H](O)/C=C/C=C/C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LTD4",
        "abstract_compound": null,
        "aliases": [
            "Name: LTD4; Leukotriene D4; leukotriene-D4",
            "AraCyc: CPD66-21",
            "BiGG: leuktrD4",
            "CornCyc: CPD66-21",
            "KEGG: C05951",
            "MetaCyc: CPD66-21"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 256.28,
        "deltagerr": 2.12,
        "formula": "C25H39N2O6S",
        "id": "cpd03540",
        "inchikey": "YEESKJGWJFYOOK-IJHYULJSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "LTD4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.77;1:16:14.14;1:21:4.22;1:26:3.29",
        "pkb": "1:7:-2.99;1:13:8.05;1:17:-4.93",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LTE4",
        "abstract_compound": null,
        "aliases": [
            "Name: (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14- tetraenoate; (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14- tetraenoate; (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6R)-6-(cystein-S-yl)-5- hydroxyeicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6R)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11, 14-tetraenoate; 6-(2-amino-2-carboxy-ethyl)sulfanyl-5-hydroxy-icosa-7,9,11,14- tetraenoic acid; LTE4; Leukotriene E4; leukotriene-E4",
            "BiGG: leuktrE4",
            "KEGG: C05952",
            "MetaCyc: 7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 260.29,
        "deltagerr": 2.01,
        "formula": "C23H36NO5S",
        "id": "cpd03541",
        "inchikey": "OTZRAYGBFWZKMX-FRFVZSDQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "LTE4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.56;1:17:2.39;1:20:4.46",
        "pkb": "1:6:-2.99;1:14:9.13",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGA2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate; Medullin; PGA2; Prostaglandin A2; prostaglandin A2",
            "KEGG: C05953",
            "MetaCyc: CPD-21228"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 201.2,
        "deltagerr": 2.36,
        "formula": "C20H29O4",
        "id": "cpd03542",
        "inchikey": "MYHXHCUNDDAEOZ-FOSBLDSVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "PGA2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.71;1:15:17.75;1:22:4.40",
        "pkb": "1:8:-5.11;1:15:-1.60",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGB2",
        "abstract_compound": null,
        "aliases": [
            "Name: PGB2; Prostaglandin B2",
            "KEGG: C05954"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 188.92,
        "deltagerr": 1.89,
        "formula": "C20H29O4",
        "id": "cpd03543",
        "inchikey": "PRFXRIUZNKLRHM-HKVRTXJWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "PGB2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.77;1:22:4.25",
        "pkb": "1:8:-4.95;1:15:-1.59",
        "smiles": "CCCCC[C@H](O)/C=C/C1=C(C/C=C\\CCCC(=O)[O-])C(=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGC2",
        "abstract_compound": null,
        "aliases": [
            "Name: PGC2; Prostaglandin C2",
            "KEGG: C05955"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 195.06,
        "deltagerr": 1.91,
        "formula": "C20H29O4",
        "id": "cpd03544",
        "inchikey": "CMBOTAQMTNMTBD-KLASNZEFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "PGC2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.04;1:7:15.65;1:15:17.77;1:22:4.33",
        "pkb": "1:8:-7.58;1:15:-1.59",
        "smiles": "CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGG2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oate; PGG2; Prostaglandin G2; prostaglandin G2",
            "KEGG: C05956",
            "MetaCyc: CPD-17980"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31O6",
        "id": "cpd03545",
        "inchikey": "SGUKUZOVHSFKPH-YNNPMVKQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "PGG2",
        "notes": [
            "GC"
        ],
        "pka": "1:18:11.71;1:25:4.36",
        "pkb": "1:8:-7.04;1:10:-5.28;1:15:-4.64;1:18:-4.24",
        "smiles": "CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PGJ2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oate; PGJ2; Prostaglandin J2; prostaglandin J2",
            "KEGG: C05957",
            "MetaCyc: CPD-21229"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 191.0,
        "deltagerr": 1.99,
        "formula": "C20H29O4",
        "id": "cpd03546",
        "inchikey": "UQOQENZZLBSFKO-POPPZSFYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "PGJ2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.20;1:14:17.75;1:23:4.68",
        "pkb": "1:8:-5.07;1:14:-1.60",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-12-PGJ2",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-12-PGJ2; delta-12-Prostaglandin J2",
            "KEGG: C05958"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 191.0,
        "deltagerr": 1.99,
        "formula": "C20H29O4",
        "id": "cpd03547",
        "inchikey": "TUXFWOHFPFBNEJ-GJGHEGAFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "delta-12-PGJ2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.30;1:14:18.45;1:23:4.66",
        "pkb": "1:8:-5.34;1:14:-1.29",
        "smiles": "CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-epi-PGF2a",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-epi-PGF2a; 11-epi-PGF2alpha; 11-epi-Prostaglandin F2a; 11-epi-Prostaglandin F2alpha",
            "KEGG: C05959"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 185.36,
        "deltagerr": 2.06,
        "formula": "C20H33O5",
        "id": "cpd03548",
        "inchikey": "PXGPLTODNUVGFL-ZWAKLXPCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "11-epi-PGF2a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.22;1:10:14.51;1:16:17.68;1:23:4.36",
        "pkb": "1:8:-2.87;1:10:-2.89;1:16:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-Keto-PGF2a",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-Keto-PGF2a; 15-Keto-PGF2alpha; 15-Keto-prostaglandin F2a; 15-Keto-prostaglandin F2alpha",
            "KEGG: C05960"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 174.55,
        "deltagerr": 2.11,
        "formula": "C20H31O5",
        "id": "cpd03549",
        "inchikey": "LOLJEILMPWPILA-AMFHKTBMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "15-Keto-PGF2a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.22;1:10:14.51;1:23:4.36",
        "pkb": "1:8:-2.87;1:10:-2.89;1:16:-5.01",
        "smiles": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Keto-PGF1a",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Keto-PGF1a; 6-Keto-PGF1alpha; 6-Keto-prostaglandin F1a; 6-Keto-prostaglandin F1alpha",
            "KEGG: C05961"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 137.18,
        "deltagerr": 2.0,
        "formula": "C20H33O6",
        "id": "cpd03550",
        "inchikey": "KFGOFTHODYBSGM-ZUNNJUQCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "6-Keto-PGF1a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.22;1:10:14.51;1:17:17.68;1:24:4.14",
        "pkb": "1:8:-2.87;1:10:-2.89;1:13:-7.35;1:17:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Keto-PGE1",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Keto-PGE1; 6-Keto-prostaglandin E1",
            "KEGG: C05962"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 121.65,
        "deltagerr": 2.04,
        "formula": "C20H31O6",
        "id": "cpd03551",
        "inchikey": "ROUDCKODIMKLNO-CTBSXBMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "6-Keto-PGE1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.35;1:10:14.69;1:17:17.68;1:24:4.10",
        "pkb": "1:8:-7.76;1:10:-2.94;1:13:-7.11;1:17:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thromboxane B2",
        "abstract_compound": null,
        "aliases": [
            "Name: TXB2; Thromboxane B2",
            "KEGG: C05963"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.07,
        "deltagerr": 1.8,
        "formula": "C20H33O6",
        "id": "cpd03552",
        "inchikey": "XNRNNGPBEPRNAR-VTCRGFIFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Thromboxane B2",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.54;1:13:12.37;1:17:15.15;1:24:4.27",
        "pkb": "1:5:-4.37;1:8:-2.94;1:13:-3.95;1:17:-2.85",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Dehydro-thromboxane B2",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Dehydro-thromboxane B2",
            "KEGG: C05964"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 143.49,
        "deltagerr": 1.5,
        "formula": "C20H31O6",
        "id": "cpd03553",
        "inchikey": "KJYIVXDPWBUJBQ-UHHGALCXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "11-Dehydro-thromboxane B2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.41;1:17:15.06;1:24:4.27",
        "pkb": "1:8:-2.98;1:13:-7.08;1:17:-2.85",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12(S)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (12S)-HPETE; (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate; (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate; (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid; (5Z,8Z,10E,14Z)-(12S)-12-hydroperoxyicosa-5,8,10,14-tetraenoate; 12(S)-HPETE; 12-Hydroperoxyeicosatetraenoate; 12-Hydroperoxyeicosatetraenoic acid; 12-Hydroperoxyicosatetraenoate; 12-Hydroperoxyicosatetraenoic acid",
            "AraCyc: 5Z8Z10E14Z-12S-12-HYDROPEROXYICOS",
            "CornCyc: 5Z8Z10E14Z-12S-12-HYDROPEROXYICOS",
            "KEGG: C05965",
            "MetaCyc: 5Z8Z10E14Z-12S-12-HYDROPEROXYICOS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd03554",
        "inchikey": "ZIOZYRSDNLNNNJ-LQWMCKPYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "12(S)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.89;1:22:11.71",
        "pkb": "1:21:-5.10;1:22:-4.24",
        "smiles": "CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15(S)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (15S)-HPETE; (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate; (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid; (5Z,8Z,11Z,13E)-(15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate; 15(S)-HPETE; 15-Hydroperoxyeicosatetraenoate; 15-Hydroperoxyeicosatetraenoic acid; 15-Hydroperoxyicosatetraenoate; 15-Hydroperoxyicosatetraenoic acid",
            "AlgaGEM: S_15_40_S_41__45_HPETE_c",
            "AraGEM: S_15_40_S_41__45_HPETE_c",
            "BiGG: 15HPET",
            "KEGG: C05966",
            "MetaCyc: 5Z8Z11Z13E-15S-15-HYDROPEROXYICOS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd03555",
        "inchikey": "BFWYTORDSFIVKP-VAEKSGALSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "15(S)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.71;1:23:4.82",
        "pkb": "1:4:-5.09;1:7:-4.24",
        "smiles": "CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Lysophosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lysophosphatidylethanolamine",
            "KEGG: C05971"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24N2O14P2R2",
        "id": "cpd03556",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 484.0,
        "name": "L-Lysophosphatidylethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-1-Lysophosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine; L-1-Lysophosphatidylethanolamine; O-(2-Acyl-sn-glycero-3-phospho)-ethanolamine",
            "AlgaGEM: S_2_45_Acyl_45_sn_45_glycero_45_3_45_phosphoethanolamine_c",
            "KEGG: C05973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO7PR",
        "id": "cpd03557",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "L-1-Lysophosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:1.87;1:12:14.58",
        "pkb": "1:7:10.00;1:12:-2.98;1:16:-5.27",
        "smiles": "*C(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acyl-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoserine",
            "KEGG: C05974"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO9PR",
        "id": "cpd03558",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "2-Acyl-sn-glycero-3-phosphoserine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.18;1:9:1.47;1:15:14.58",
        "pkb": "1:10:9.38;1:15:-2.98;1:19:-5.27",
        "smiles": "*C(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Optal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxypropane; 1-Propanol; 1-hydroxypropane; 1-propanol; Ethylcarbinol; Optal; Osmosol extra; Propan-1-ol; Propane-1-ol; Propanol; Propyl alcohol; UN 1274; ethylcarbinol; n-Propanol; n-Propyl alcohol; n-propanol; optal; osmosol extra; propan-1-ol; propane-1-ol; propanol; propylalcohol",
            "AraCyc: PROPANOL",
            "BiGG: ppoh",
            "CornCyc: PROPANOL",
            "KEGG: C05979",
            "MetaCyc: PROPANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.87,
        "deltagerr": 0.71,
        "formula": "C3H8O",
        "id": "cpd03559",
        "inchikey": "BDERNNFJNOPAEC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Optal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.85",
        "pkb": "1:4:-1.99",
        "smiles": "CCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propionyladenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (propanoyl)adenylate; (propionyl)adenylate; Propionyl-adenosine monophosphate; Propionyladenylate; propanoyl-AMP; propionyl adenylate",
            "JP_Creinhardtii_MSB: M_ppad_m",
            "KEGG: C05983",
            "MetaCyc: PROPIONYL_ADENYLATE",
            "TS_Athaliana: met301_p",
            "iRS1563: M_C05983_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -289.18,
        "deltagerr": 3.07,
        "formula": "C13H17N5O8P",
        "id": "cpd03560",
        "inchikey": "ZGNGGJLVZZHLQM-ZRFIDHNTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Propionyladenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:22:0.83",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.06;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67",
        "smiles": "CCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hbut",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-hydroxybutanoate; (S)-2-hydroxybutyrate; 2-Hydroxybutanoic acid; 2-Hydroxybutyrate; 2-Hydroxybutyric acid; L-2-hydroxybutyrate; L-2-hydroxybutyric acid; L-alpha-hydroxybutyrate; a-hydroxybutyric acid",
            "AlgaGEM: S_2_45_Hydroxybutanoic_32_acid_c",
            "BiGG: 2hb",
            "EcoCyc: CPD-3564",
            "KEGG: C05984",
            "MetaCyc: CPD-3564"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.04,
        "deltagerr": 0.71,
        "formula": "C4H7O3",
        "id": "cpd03561",
        "inchikey": "AFENDNXGAFYKQO-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "2-Hydroxybutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.29;1:5:3.99",
        "pkb": "1:4:-3.79",
        "smiles": "CC[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Propyn-1-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propyn-1-al; 2-Propynal; 2-propynal; Propiolaldehyde; prop-2-ynal; propiolaldehyde; propynal",
            "AlgaGEM: S_2_45_Propyn_45_1_45_al_c",
            "AraGEM: S_2_45_Propyn_45_1_45_al_c",
            "KEGG: C05985",
            "Maize_C4GEM: S_2_45_Propyn_45_1_45_al_c",
            "MetaCyc: CPD-15163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.9,
        "deltagerr": 5.28,
        "formula": "C3H2O",
        "id": "cpd03562",
        "inchikey": "IJNJLGFTSIAHEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 54.0,
        "name": "2-Propyn-1-al",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.84",
        "pkb": "1:4:-5.53",
        "smiles": "C#CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NA 1986",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-propyne; 1-Propyn-3-ol; 1-Propyn-3-yl alcohol; 2-Propyn-1-ol; 2-Propynol; 2-Propynyl alcohol; 3-Hydroxy-1-propyne; 3-Propynol; Ethynylcarbinol; NA 1986; Prop-2-in-1-ol; Prop-2-yn-1-ol; Prop-2-yne-1-ol; Propargyl alcohol; Propynyl alcohol",
            "KEGG: C05986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.42,
        "deltagerr": 5.28,
        "formula": "C3H4O",
        "id": "cpd03563",
        "inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "NA 1986",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.65",
        "pkb": "1:4:-3.39",
        "smiles": "C#CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxopropionyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxopropionyl-CoA; 3-oxo-propionyl-CoA; 3-oxopropanoyl-CoA; Malonyl semialdehyde-CoA; malonate semialdehyde-CoA; malonate semialdehyde-coenzyme A",
            "BiGG: 3opcoa",
            "JP_Creinhardtii_MSB: M_3opcoa_c",
            "KEGG: C05989",
            "MetaCyc: CPD-17259; MALONATE_SEMIALDEHYDE-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -468.91,
        "deltagerr": 1.91,
        "formula": "C24H34N7O18P3S",
        "id": "cpd03564",
        "inchikey": "NMEYBPUHJHMRHU-IEXPHMLFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "3-Oxopropionyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:9.44",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoscoparin",
        "abstract_compound": null,
        "aliases": [
            "Name: C-Glucosyl-6 chrysoeriol; C-glucosyl-6-chrysoeriol; Chrysoeriol 6-C-glucoside; Isoscoparin; Isoscoparine; isocoparin; isoscoparine",
            "KEGG: C05990",
            "MetaCyc: ISOSCOPARIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -298.93,
        "deltagerr": 3.48,
        "formula": "C22H21O11",
        "id": "cpd03565",
        "inchikey": "KOMUHHCFAXYRPO-DGHBBABESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Isoscoparin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.74;1:14:6.14;1:20:9.22;1:28:14.48;1:30:13.48;1:31:12.59;1:32:15.09",
        "pkb": "1:12:-6.48;1:14:-7.79;1:20:-5.53;1:27:-4.25;1:28:-3.65;1:30:-3.70;1:31:-3.64;1:32:-2.98",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])cc3o2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetyl adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Acetylphosphoadenosine; Acetyl adenylate; acetyl AMP; acetyladenylate",
            "AlgaGEM: S_Acetyl_32_adenylate_c; S_Acetyl_32_adenylate_m",
            "AraGEM: S_Acetyl_32_adenylate_c; S_Acetyl_32_adenylate_m",
            "KEGG: C05993",
            "Maize_C4GEM: S_Acetyl_32_adenylate_c; S_Acetyl_32_adenylate_m",
            "MetaCyc: ACETYL_AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -290.8,
        "deltagerr": 3.06,
        "formula": "C12H15N5O8P",
        "id": "cpd03566",
        "inchikey": "UBPVOHPZRZIJHM-WOUKDFQISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Acetyl adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:22:0.84",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.06;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67",
        "smiles": "CC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Propylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propylmalate; 2-Propylmalic acid; Malic acid, 2-propyl-",
            "KEGG: C05994"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -199.37,
        "deltagerr": 0.48,
        "formula": "C7H10O5",
        "id": "cpd03567",
        "inchikey": "KLURIVUFKOVPER-ZETCQYMHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "2-Propylmalate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.91;1:8:3.63;1:10:5.57",
        "pkb": "1:5:-4.07",
        "smiles": "CCC[C@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxy-6-methyl-8-ribityl lumazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-6-methyl-8-ribityl lumazine",
            "KEGG: C05995"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.43,
        "deltagerr": 2.63,
        "formula": "C12H15N4O7",
        "id": "cpd03568",
        "inchikey": "BOYBRVGGKOJNFE-BBVRLYRLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "7-Hydroxy-6-methyl-8-ribityl lumazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.82;1:11:5.96;1:20:15.84;1:21:14.95;1:22:13.96;1:23:12.86",
        "pkb": "1:4:-0.29;1:6:-8.21;1:10:-6.01;1:20:-2.97;1:21:-3.36;1:22:-3.52;1:23:-3.62",
        "smiles": "Cc1nc2c(=O)[n-]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyisopentyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyisopentyl coenzyme A; 3-Hydroxyisopentyl-CoA",
            "KEGG: C05997"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -360.3,
        "deltagerr": 2.01,
        "formula": "C26H42N7O17P3S",
        "id": "cpd03569",
        "inchikey": "WARAAVQLBVQAKL-DJVIHCHSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 853.0,
        "name": "3-Hydroxyisopentyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyisovaleryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyisovaleryl coenzyme A; 3-Hydroxyisovaleryl-CoA; 3-hydroxy-iso-valeryl-CoA; 3-hydroxy-isovaleryl-coa; 3-hydroxyisovaleryl-CoA",
            "AlgaGEM: S_3_45_Hydroxyisovaleryl_45_CoA_c",
            "AraGEM: S_3_45_Hydroxyisovaleryl_45_CoA_c",
            "BiGG: 3hivcoa",
            "KEGG: C05998",
            "MetaCyc: 3-HYDROXY-ISOVALERYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -418.15,
        "deltagerr": 1.96,
        "formula": "C26H40N7O18P3S",
        "id": "cpd03570",
        "inchikey": "PEVZKILCBDEOBT-CITAKDKDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 864.0,
        "name": "3-Hydroxyisovaleryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxypropanal; 2-Hydroxypropionaldehyde; Lactaldehyde",
            "AlgaGEM: S_Lactaldehyde_c",
            "KEGG: C05999",
            "iRS1563: M_C05999_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.47,
        "deltagerr": 0.28,
        "formula": "C3H6O2",
        "id": "cpd03571",
        "inchikey": "BSABBBMNWQWLLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Lactaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.01",
        "pkb": "1:4:-3.23;1:5:-7.58",
        "smiles": "CC(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hibcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxy-2-methylpropionyl-CoA; (R)-3-hydroxy-2-methylpropanoyl-CoA; (R)-3-hydroxy-isobutanoyl-CoA; (R)-3-hydroxy-isobutyryl-CoA; (R)-3-hydroxy-isobutyryl-coenzyme A; (R)-beta-hydroxy-isobutyryl-CoA; (S)-3-Hydroxyisobutyryl-CoA",
            "AlgaGEM: S__40_S_41__45_3_45_Hydroxyisobutyryl_45_CoA_c",
            "AraGEM: S__40_S_41__45_3_45_Hydroxyisobutyryl_45_CoA_c",
            "BiGG: 3hibutcoa",
            "KEGG: C06000",
            "MetaCyc: CPD-12174"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -436.8,
        "deltagerr": 1.88,
        "formula": "C25H38N7O18P3S",
        "id": "cpd03572",
        "inchikey": "WWEOGFZEFHPUAM-XGVFZYDCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "(S)-3-Hydroxyisobutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C[C@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2o3mpt",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Methyl-2-oxopentanoic acid; (R)-2-Oxo-3-methylpentanoate; (R)-2-Oxo-3-methylpentanoic acid",
            "BiGG: 3mop",
            "KEGG: C06008",
            "iMO1053-PAO1: 2o3mpt",
            "iMO1056: 2o3mpt",
            "iYO844: 2o3mpt"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.07,
        "deltagerr": 0.39,
        "formula": "C6H9O3",
        "id": "cpd03577",
        "inchikey": "JVQYSWDUAOAHFM-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "(R)-2-Oxo-3-methylpentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.52",
        "pkb": "1:4:-9.72",
        "smiles": "CC[C@@H](C)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzenamine sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzenamine sulfate; benzenamine sulfate",
            "KEGG: C06011",
            "MetaCyc: BENZENAMINE-SULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.65,
        "deltagerr": 1.19,
        "formula": "C6H6NO3S",
        "id": "cpd03579",
        "inchikey": "BEHLMOQXOSLGHN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Benzenamine sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:18.41;1:10:-1.21",
        "pkb": "1:10:-9.89",
        "smiles": "O=S(=O)([O-])Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkenate; Alkene acid; Unsaturated fatty acid anion"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2OR",
        "id": "cpd03580",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 43.0,
        "name": "Alkenate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-D-glucuronate",
            "KEGG: C06017"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -766.34,
        "deltagerr": 2.93,
        "formula": "C16H21N2O17P2",
        "id": "cpd03581",
        "inchikey": "WNUWWHMCMPDGLG-LHBOOPKSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "dTDP-D-glucuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.96;1:20:2.91;1:24:1.72;1:29:19.81;1:31:12.23;1:34:14.76;1:35:13.28;1:37:3.56",
        "pkb": "1:31:-3.96;1:34:-3.69;1:35:-3.73",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-acetamido-4,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-acetamido-4,6-dideoxy-D-glucose; dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucopyranose; dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose; dTDP-N-acetylviosamine",
            "KEGG: C06018",
            "MetaCyc: CPD-14793"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -405.27,
        "deltagerr": 1.53,
        "formula": "C18H27N3O15P2",
        "id": "cpd03582",
        "inchikey": "YHXQWYBLXUELDA-XGEGERJZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "dTDP-4-acetamido-4,6-dideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:13.89;1:20:3.18;1:24:1.73;1:30:12.26;1:33:14.47;1:35:13.16",
        "pkb": "1:13:-3.24;1:30:-3.95;1:33:-3.52;1:38:-1.34",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-arabino-6-Phospho-hex-3-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-arabino-3-Hexulose 6-phosphate; D-arabino-3-hexulose 6-P; D-arabino-3-hexulose 6-phosphate; D-arabino-6-Phospho-hex-3-ulose; D-arabino-Hex-3-ulose 6-phosphate; H6P; hexulose 6-phosphate",
            "KEGG: C06019",
            "MetaCyc: CPD-26",
            "RiceCyc: CPD-26"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -310.97,
        "deltagerr": 0.43,
        "formula": "C6H11O9P",
        "id": "cpd03583",
        "inchikey": "UZYFNQCWJLIAKE-ZMIZWQJLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-arabino-6-Phospho-hex-3-ulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.07;1:6:14.16;1:12:1.48;1:13:6.50;1:15:15.46;1:16:12.80",
        "pkb": "1:4:-3.99;1:6:-3.58;1:15:-3.01;1:16:-3.87",
        "smiles": "O=C([C@H](O)CO)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "u3hga",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine; UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine; UDP-3-O-(3-hydroxytetradecanoyl)glucosamine; UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine; UDP-3-O-[(3R)-3-hydroxymyristoyl]-D-glucosamine; UDP-3-O-[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine",
            "AraCyc: UDP-OHMYR-GLUCOSAMINE",
            "BiGG: u3hga",
            "BrachyCyc: UDP-OHMYR-GLUCOSAMINE",
            "KEGG: C06022",
            "MetaCyc: UDP-OHMYR-GLUCOSAMINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -280.3,
        "deltagerr": 1.88,
        "formula": "C29H50N3O18P2",
        "id": "cpd03584",
        "inchikey": "ZFPNNOXCEDQJQS-SSVOXRMNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 790.0,
        "name": "UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.49;1:10:9.72;1:14:13.14;1:20:3.17;1:24:1.72;1:35:14.02;1:52:14.79",
        "pkb": "1:9:-3.79;1:14:-3.66;1:30:8.33;1:35:-3.65;1:52:-2.98",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kdolipid4",
        "abstract_compound": null,
        "aliases": [
            "Name: (KDO)-lipid IVA; (kdo)-lipid iv(a); 3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta- hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate; 3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate; 3-Deoxy-D-manno-octulosonyl-lipid IV(A); 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl-(2->6)-2-deoxy-2-{[(3R)-3-hydroxypentadecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose; KDO-lipid IV(A); Kdo-lipid IV(A); alpha-Kdo-(2->6)-lipid IVA",
            "AraCyc: KDO-LIPID-IVA",
            "BiGG: kdolipid4; kdolipid4_HP",
            "CornCyc: KDO-LIPID-IVA",
            "KEGG: C06024; G11161",
            "MetaCyc: KDO-LIPID-IVA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 193.28,
        "deltagerr": 4.63,
        "formula": "C76H137N2O30P2",
        "id": "cpd03585",
        "inchikey": "GPNCBCJEDRRCDW-ACUQGRCXSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1621.0,
        "name": "KDO-lipid IV(A)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.92;1:21:0.60;1:22:5.68;1:39:13.18;1:44:2.86;1:55:12.44;1:66:1.30;1:67:6.38",
        "pkb": "1:39:-3.65",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kdo2lipid4",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->4)-(3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->6)-2-deoxy-2-[[(3R)-3-hydroxytetradecanoyl]amino]-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[[(3R)-3-hydroxytetradecanoyl]amino]-1-O-phosphono-alpha-D-glucopyranose; (Kdo)2-lipid IVA; Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A); KDO(2)-lipid IV(A); KDO2-lipid IV(A); Kdo2-lipid IV(A); Re-LPS; alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; kdo2-lipid iva",
            "AraCyc: KDO2-LIPID-IVA",
            "BiGG: kdo2lipid4",
            "CornCyc: KDO2-LIPID-IVA",
            "KEGG: C06025; G11160",
            "MetaCyc: KDO2-LIPID-IVA"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 66.5,
        "deltagerr": 4.89,
        "formula": "C84H148N2O37P2",
        "id": "cpd03586",
        "inchikey": "XAOLJGCZESYRFT-VHSKNIDJSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1840.0,
        "name": "kdo2-lipid iva",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.95;1:18:0.60;1:19:5.67;1:40:2.49;1:59:12.52;1:71:1.29;1:72:6.37;1:78:3.12",
        "pkb": "",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipa",
        "abstract_compound": null,
        "aliases": [
            "Name: (Kdo)2-lipid A; Di[3-deoxy-D-manno-octulosonyl]-lipid A; KDO(2)-lipid (A); KDO2-lipid (A); Kdo2-lipid A; Re endotoxin; alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A; alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A; kdo2-lipid a",
            "AraCyc: KDO2-LIPID-A",
            "BiGG: lipa",
            "BrachyCyc: KDO2-LIPID-A",
            "KEGG: C06026",
            "MetaCyc: KDO2-LIPID-A"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 505.05,
        "deltagerr": 6.98,
        "formula": "C110H196N2O39P2",
        "id": "cpd03587",
        "inchikey": "DIXUKJUHGLIZGU-OIPVZEHTSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2232.0,
        "name": "kdo2-lipid a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.94;1:21:0.60;1:22:5.67;1:46:2.49;1:62:12.51;1:76:1.29;1:77:6.37;1:94:3.12",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-erythro-3-Methylmalyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-Methyl-3-carboxy-3-hydroxypropanoyl-CoA; (2R,3S)-2-Methylmalyl-CoA; L-erythro-3-Methylmalyl-CoA; L-erythro-beta-Methylmalyl-CoA; beta-Methylmalyl-CoA",
            "KEGG: C06027"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -900.27,
        "deltagerr": 3.57,
        "formula": "C26H37N7O20P3S",
        "id": "cpd03588",
        "inchikey": "OTENCPQKSBPYCM-GQCNFOOOSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "L-erythro-3-Methylmalyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.05;1:31:0.91;1:32:5.94;1:46:0.82;1:53:3.64",
        "pkb": "1:38:-1.06;1:40:4.90;1:42:-7.46",
        "smiles": "C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesaconyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-carboxy-2-methylprop-2-enoyl-CoA; 2-Methylfumaryl-CoA; 2-methylfumaryl-CoA; Mesaconyl-C1-CoA; Mesaconyl-CoA; mesaconyl-C1-CoA",
            "BiGG: mescoa",
            "KEGG: C06028",
            "MetaCyc: CPD-9408"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -491.02,
        "deltagerr": 2.05,
        "formula": "C26H35N7O19P3S",
        "id": "cpd03589",
        "inchikey": "LVBVWNJPMXCQJE-CBBDEUQJSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.0,
        "name": "Mesaconyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:2.90;1:31:0.90;1:32:5.94;1:46:0.82;1:53:3.48",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C/C(=C\\C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threo-3-Methylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-threo-3-Methylmalate",
            "KEGG: C06029"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.05,
        "deltagerr": 0.34,
        "formula": "C5H6O5",
        "id": "cpd03590",
        "inchikey": "NPYQJIHHTGFBLN-HRFVKAFMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "L-threo-3-Methylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.06;1:7:5.26;1:9:3.39",
        "pkb": "1:6:-4.01",
        "smiles": "C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyloxaloacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-oxo-succinic acid; 2-methyl-3-oxosuccinate; Methyloxaloacetate; methyloxalo-acetate; methyloxaloacetate",
            "BiGG: 2m3osuc",
            "KEGG: C06030",
            "MetaCyc: METHYLOXALO-ACETATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -150.86,
        "deltagerr": 0.4,
        "formula": "C5H4O5",
        "id": "cpd03591",
        "inchikey": "CXJNNMFPXAHDPF-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Methyloxaloacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.98;1:7:3.74;1:9:2.61",
        "pkb": "1:6:-9.94",
        "smiles": "C[C@H](C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-threo-3-Methylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-threo-3-Methylmalate",
            "KEGG: C06031"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.05,
        "deltagerr": 0.34,
        "formula": "C5H6O5",
        "id": "cpd03592",
        "inchikey": "NPYQJIHHTGFBLN-PWNYCUMCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "D-threo-3-Methylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.06;1:7:5.26;1:9:3.39",
        "pkb": "1:6:-4.01",
        "smiles": "C[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-erythro-3-Methylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-3-Methylmalate; D-erythro-3-Methylmalate",
            "AlgaGEM: S_D_45_erythro_45_3_45_Methylmalate_c",
            "AraGEM: S_D_45_erythro_45_3_45_Methylmalate_c",
            "BiGG: r3mmal",
            "KEGG: C06032",
            "TS_Athaliana: met305_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.05,
        "deltagerr": 0.34,
        "formula": "C5H6O5",
        "id": "cpd03593",
        "inchikey": "NPYQJIHHTGFBLN-STHAYSLISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "D-erythro-3-Methylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.06;1:7:5.26;1:9:3.39",
        "pkb": "1:6:-4.01",
        "smiles": "C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-4-methylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-4-methylglutamate",
            "KEGG: C06034"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.24,
        "deltagerr": 0.41,
        "formula": "C6H10NO5",
        "id": "cpd03595",
        "inchikey": "ONTAOGAXMOTXQW-DZSWIPIPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "4-Hydroxy-4-methylglutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.09;1:6:3.69;1:11:1.82",
        "pkb": "1:5:-3.88;1:10:9.15",
        "smiles": "C[C@](O)(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylene-2-oxoglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylidene-4-oxopentanedioic acid; 2-oxo-4-carboxypent-4-enoate; 4-Carboxy-2-oxo-4-pentenoate; 4-Methylene-2-oxoglutarate",
            "KEGG: C06035",
            "MetaCyc: CPD-88"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.69,
        "deltagerr": 0.58,
        "formula": "C6H4O5",
        "id": "cpd03596",
        "inchikey": "OARCEFMISOKEKI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "4-Methylene-2-oxoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.77;1:5:3.84;1:10:2.70",
        "pkb": "1:9:-9.76",
        "smiles": "C=C(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tyrosol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-hydroxyphenyl)ethanol; 4-Hydroxyphenylethanol; 4-tyrosol; Tyrosol; p-hydroxyphenylethanol; tyrosol",
            "AraCyc: CPD3O-4151",
            "BrachyCyc: CPD3O-4151",
            "CornCyc: CPD3O-4151",
            "KEGG: C06044",
            "MetaCyc: CPD3O-4151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.59,
        "deltagerr": 0.66,
        "formula": "C8H10O2",
        "id": "cpd03597",
        "inchikey": "YCCILVSKPBXVIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Tyrosol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.20;1:10:15.97",
        "pkb": "1:8:-5.45;1:10:-2.40",
        "smiles": "OCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-4-hydroxyphenylacetate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9O4",
        "id": "cpd03598",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "3-Methoxy-4-hydroxyphenylacetate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Salidroside",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-b-D-glucoside of tyrosol; Salidroside; Tyrosol glucoside; p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside; rhodioloside; salidroside",
            "KEGG: C06046",
            "MetaCyc: CPD-13354",
            "PlantCyc: CPD-13354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.1,
        "deltagerr": 0.79,
        "formula": "C14H20O7",
        "id": "cpd03599",
        "inchikey": "ILRCGYURZSFMEG-RKQHYHRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Salidroside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03;1:21:10.20",
        "pkb": "1:2:-4.93;1:4:-4.06;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:21:-5.45",
        "smiles": "OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stizolobate",
        "abstract_compound": null,
        "aliases": [
            "Name: Stizolobate; Stizolobic acid; stizolobate; stizolobic acid",
            "KEGG: C06047",
            "MetaCyc: CPD-13905"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.35,
        "deltagerr": 1.42,
        "formula": "C9H8NO6",
        "id": "cpd03600",
        "inchikey": "KQZBVNZAEQASKU-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Stizolobate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.18;1:14:1.60",
        "pkb": "1:7:-7.12;1:15:9.46",
        "smiles": "[NH3+][C@@H](Cc1cc(C(=O)[O-])oc(=O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stizolobinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Stizolobinate; Stizolobinic acid; stizolobinate",
            "KEGG: C06048",
            "MetaCyc: CPD-13903"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.35,
        "deltagerr": 1.42,
        "formula": "C9H8NO6",
        "id": "cpd03601",
        "inchikey": "GHFJNBYZGVNAOV-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Stizolobinate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:3.18;1:12:1.60",
        "pkb": "1:13:-7.19;1:16:9.46",
        "smiles": "[NH3+][C@@H](Cc1ccc(C(=O)[O-])oc1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Formylderivatives",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formylderivatives",
            "KEGG: C06049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NOR",
        "id": "cpd03602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "N-Formylderivatives",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.74",
        "pkb": "1:4:-3.49",
        "smiles": "*NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate; 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate",
            "KEGG: C06050"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.23,
        "deltagerr": 0.91,
        "formula": "C8H6NO4",
        "id": "cpd03603",
        "inchikey": "JTWNWNJMNSJYDL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.59;1:9:4.29",
        "pkb": "1:8:-6.16;1:11:2.65;1:12:-7.71",
        "smiles": "Cc1ncc(C=O)c(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopyridoxal",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopyridoxal; isopyridoxal",
            "KEGG: C06051",
            "MetaCyc: CPD-383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.6,
        "deltagerr": 0.89,
        "formula": "C8H9NO3",
        "id": "cpd03604",
        "inchikey": "GNKXHPULSPWUAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Isopyridoxal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.02;1:9:14.67",
        "pkb": "1:8:-5.13;1:9:-3.11;1:10:4.78;1:11:-7.94",
        "smiles": "Cc1ncc(C=O)c(CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Pyridoxolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Pyridoxolactone; 5-pyridoxic acid lactone; 5-pyridoxolactone",
            "KEGG: C06052",
            "MetaCyc: CPD-9028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.1,
        "deltagerr": 1.64,
        "formula": "C8H7NO3",
        "id": "cpd03605",
        "inchikey": "PPAXBSPBIWBREI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "5-Pyridoxolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.59;1:8:7.92",
        "pkb": "1:8:-5.95;1:10:-7.07;1:11:4.16",
        "smiles": "Cc1ncc2c(c1O)COC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ohpb",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate; (3R)-3-hydroxy-2-oxo-4 phosphonooxybutanoate; (3R)-3-hydroxy-2-oxo-4 phosphooxybutanoate; 2-Oxo-3-hydroxy-4-phosphobutanoate; 2-oxo-3-hydroxy-4-phosphobutanoate; 3-hydroxy-4-phospho-hydroxy-alpha-ketobutyrate; alpha-Keto-3-hydroxy-4-phosphobutyrate",
            "AraCyc: 3OH-4P-OH-ALPHA-KETOBUTYRATE",
            "BiGG: ohpb",
            "BrachyCyc: 3OH-4P-OH-ALPHA-KETOBUTYRATE",
            "KEGG: C06054",
            "MetaCyc: 3OH-4P-OH-ALPHA-KETOBUTYRATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -351.07,
        "deltagerr": 0.3,
        "formula": "C4H4O8P",
        "id": "cpd03606",
        "inchikey": "MZJFVXDTNBHTKZ-UWTATZPHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "2-Oxo-3-hydroxy-4-phosphobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.34;1:4:6.50;1:9:12.77;1:12:2.78",
        "pkb": "1:9:-3.96",
        "smiles": "O=C([O-])C(=O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phthr",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Phosphonooxy)-L-threonine; 4-(Phosphonooxy)-threonine; CPD0-1427; O-Phospho-4-hydroxy-L-threonine",
            "AlgaGEM: S_O_45_Phospho_45_4_45_hydroxy_45_L_45_threonine_c",
            "BiGG: phthr",
            "EcoCyc: CPD0-1427",
            "KEGG: C06055",
            "MetaCyc: CPD0-1427"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -285.37,
        "deltagerr": 0.39,
        "formula": "C4H8NO7P",
        "id": "cpd03607",
        "inchikey": "FKHAKIJOKDGEII-GBXIJSLDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4-(Phosphonooxy)-threonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.31;1:4:6.65;1:9:13.87;1:12:2.07",
        "pkb": "1:9:-3.44;1:11:8.93",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hthr",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-2-amino-3,4-dihydroxybutanoic acid; 3-hydroxyhomoserine; 4-Hydroxy-L-threonine; 4-hydroxy-L-threonine; Hydroxythreonine; hydroxythreonine",
            "AlgaGEM: S_4_45_Hydroxy_45_L_45_threonine_c",
            "BiGG: 4hthr",
            "EcoCyc: CPD0-2189",
            "KEGG: C06056",
            "MetaCyc: CPD0-2189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.7,
        "deltagerr": 0.36,
        "formula": "C4H9NO4",
        "id": "cpd03608",
        "inchikey": "JBNUARFQOCGDRK-GBXIJSLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "4-Hydroxy-L-threonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.80;1:7:1.92;1:9:15.62",
        "pkb": "1:4:8.62;1:6:-3.42;1:9:-2.97",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Aminopropane-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Amino-1,2-propanediol; 3-Aminopropane-1,2-diol; 3-amino-1,2-propanediol",
            "EcoCyc: 3-AMINO-12-PROPANEDIOL",
            "KEGG: C06057",
            "MetaCyc: 3-AMINO-12-PROPANEDIOL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 13.5,
        "deltagerr": 0.42,
        "formula": "C3H10NO2",
        "id": "cpd03609",
        "inchikey": "KQIGMPWTAHJUMN-VKHMYHEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "3-Aminopropane-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.01;1:5:15.66",
        "pkb": "1:4:-3.18;1:5:-2.95;1:6:9.22",
        "smiles": "[NH3+]C[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitroalkane",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitroalkane",
            "KEGG: C06058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "NO2R",
        "id": "cpd03610",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 47.0,
        "name": "Nitroalkane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amidines",
        "abstract_compound": null,
        "aliases": [
            "Name: Amidine; Amidines",
            "KEGG: C06060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3N2R",
        "id": "cpd03611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.0,
        "name": "Amidines",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrogenous compounds",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrogenous compounds; Nitrogenous_compounds",
            "KEGG: C06061",
            "iRS1563: M_Nitrogenous_compounds_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2NR",
        "id": "cpd03612",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Nitrogenous compounds",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceramide phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide phosphoethanolamine; Ceramides-PE",
            "KEGG: C06062",
            "MetaCyc: Ceramides-PE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H42N2O6PR",
        "id": "cpd03613",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.0,
        "name": "Ceramide phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.13;1:7:14.15;1:14:2.17",
        "pkb": "1:7:-3.17;1:12:1.56;1:21:10.00",
        "smiles": "*C(=O)N[C@@H](COP(=O)([O-])OCC[NH3+])[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethylallyltryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Dimethylallyltryptophan; Dimethylallyltryptophan",
            "KEGG: C06067"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.17,
        "deltagerr": 1.3,
        "formula": "C16H20N2O2",
        "id": "cpd03614",
        "inchikey": "MZSPRSJAOSKAAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Dimethylallyltryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.09;1:14:2.33",
        "pkb": "1:12:9.39",
        "smiles": "CC(C)=CCc1cccc2[nH]cc(CC([NH3+])C(=O)[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elymoclavine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrolysergol; Elymoclavine; elymoclavine; ergoline-8-methanol",
            "KEGG: C06068",
            "MetaCyc: CPD-12358"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19N2O",
        "id": "cpd03615",
        "inchikey": "DAVNRFCJMIONPO-UKRRQHHQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Elymoclavine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.05;1:19:15.12",
        "pkb": "1:14:7.97;1:19:-2.75",
        "smiles": "C[NH+]1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iridodial",
        "abstract_compound": null,
        "aliases": [
            "Name: Iridodial; cis-trans-Iridodial",
            "KEGG: C06069",
            "iRS1563: M_C06069_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.14,
        "deltagerr": 0.92,
        "formula": "C10H16O2",
        "id": "cpd03616",
        "inchikey": "HMCYXRFNNOPPPR-SGIHWFKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Iridodial",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.91;1:6:17.68",
        "pkb": "1:11:-7.33;1:12:-6.73",
        "smiles": "C[C@H]1CC[C@H]([C@H](C)C=O)[C@@H]1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iridotrial",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2R,3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde; Iridotrial",
            "KEGG: C06070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.61,
        "deltagerr": 2.48,
        "formula": "C10H14O3",
        "id": "cpd03617",
        "inchikey": "PFGBAVLSGZLAAY-JYPFKNLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Iridotrial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.58;1:11:8.85",
        "pkb": "1:8:-7.18;1:11:-5.49;1:13:-5.44",
        "smiles": "C[C@H]1CC[C@H](/C(C=O)=C/O)[C@@H]1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyloganin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Deoxyloganin; 7-deoxyloganin; Deoxyloganin",
            "KEGG: C06071",
            "MetaCyc: 7-DEOXYLOGANIN",
            "PlantCyc: 7-DEOXYLOGANIN",
            "RiceCyc: 7-DEOXYLOGANIN",
            "SorghumCyc: 7-DEOXYLOGANIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -279.33,
        "deltagerr": 3.02,
        "formula": "C17H26O9",
        "id": "cpd03618",
        "inchikey": "KMHXLGLJTQHEIM-OUEWTLASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Deoxyloganin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:12.21;1:24:14.42;1:25:13.20;1:26:15.03",
        "pkb": "1:7:-4.75;1:8:-5.30;1:15:-7.32;1:16:-4.09;1:21:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myrcene",
        "abstract_compound": null,
        "aliases": [
            "Name: Myrcene; beta-Myrcene; beta-myrcene; myrcene",
            "AraCyc: CPD-4888",
            "CornCyc: CPD-4888",
            "KEGG: C06074",
            "MaizeCyc: CPD-4888",
            "MetaCyc: CPD-4888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 219.74,
        "deltagerr": 1.05,
        "formula": "C10H16",
        "id": "cpd03619",
        "inchikey": "UAHWPYUMFXYFJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Myrcene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terpinolene",
        "abstract_compound": null,
        "aliases": [
            "Name: Terpinolene; terpinolene",
            "AraCyc: CPD-4890",
            "CornCyc: CPD-4890",
            "KEGG: C06075",
            "MaizeCyc: CPD-4890",
            "MetaCyc: CPD-4890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 178.92,
        "deltagerr": 1.68,
        "formula": "C10H16",
        "id": "cpd03620",
        "inchikey": "MOYAFQVGZZPNRA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Terpinolene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC(=C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PR Toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: PR Toxin; PR-toxin; Penicillium roqueforti toxin",
            "KEGG: C06079",
            "MetaCyc: CPD-13303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.74,
        "deltagerr": 7.35,
        "formula": "C17H20O6",
        "id": "cpd03622",
        "inchikey": "GSPFUBNBRPVALJ-UAAVFWQKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "PR Toxin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:17.44",
        "pkb": "1:3:-4.61;1:10:-7.30;1:18:-4.00;1:22:-6.74;1:23:-8.01",
        "smiles": "CC(=O)OC1[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@H]1C)O[C@]3(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nivalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Nivalenol",
            "KEGG: C06080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O7",
        "id": "cpd03623",
        "inchikey": "UKOTXHQERFPCBU-YQPARWETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Nivalenol",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.40;1:15:13.17;1:18:12.56;1:19:15.12",
        "pkb": "1:5:-3.93;1:9:-4.57;1:14:-3.43;1:15:-3.63;1:18:-3.77;1:19:-2.84;1:21:-6.52",
        "smiles": "CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-ABA",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-ABA; (+)-Abscisic acid; (+)-S-ABA; (+)-abscisate; (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate; 2-cis-ABA; 2-cis-abscisate; 2-cis-abscisic acid; ABA; Abscisate; Abscisic acid; abscisate; abscisic acid; abscisin II",
            "AraCyc: CPD-693",
            "BrachyCyc: CPD-693",
            "ChlamyCyc: CPD-693",
            "KEGG: C06082",
            "MetaCyc: CPD-693"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 87.88,
        "deltagerr": 2.03,
        "formula": "C15H19O4",
        "id": "cpd03624",
        "inchikey": "JLIDBLDQVAYHNE-YKALOCIXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "(-)-ABA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40;1:16:4.50",
        "pkb": "1:5:-3.50;1:12:-5.84",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahymanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahymanol; gammaceran-21alpha-ol; tetrahymanol",
            "KEGG: C06083",
            "MetaCyc: CPD-11533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.7,
        "deltagerr": 12.87,
        "formula": "C30H52O",
        "id": "cpd03625",
        "inchikey": "BFNSRKHIVITRJP-VJBYBJRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Tetrahymanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.84",
        "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pimaradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Pimaradiene",
            "KEGG: C06086",
            "MetaCyc: CPD-16927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.82,
        "deltagerr": 4.16,
        "formula": "C20H32",
        "id": "cpd03626",
        "inchikey": "XDSYKASBVOZOAG-RAUXBKROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Pimaradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abietate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate; 13-isopropylpodocarpa-7,13-dien-15-oic acid; 7,13-abietadien-18-oic acid; AbA; Abietate; Abietic acid; abieta-7,13-diene-18-oate; abietic acid; sylvic acid",
            "AraCyc: CPD-8694",
            "KEGG: C06087",
            "MetaCyc: CPD-8694",
            "PlantCyc: CPD-8694"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.56,
        "deltagerr": 3.96,
        "formula": "C20H29O2",
        "id": "cpd03627",
        "inchikey": "RSWGJHLUYNHPMX-ONCXSQPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Abietate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:4.59",
        "pkb": "",
        "smiles": "CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aphidicolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aphidicolin; aphidicolin",
            "EcoCyc: CPD-11426",
            "KEGG: C06088",
            "MetaCyc: CPD-11426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34O4",
        "id": "cpd03628",
        "inchikey": "NOFOAYPPHIUXJR-HTXJQEOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Aphidicolin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.63;1:18:14.48;1:19:15.59;1:20:15.06",
        "pkb": "1:17:-3.32;1:18:-2.96;1:19:-2.79;1:20:-3.08",
        "smiles": "C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3CC12CC[C@]3(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Copalyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-CDP; (-)-CPP; (-)-Copalyl diphosphate; (-)-copalyl diphosphate; (-)-ent-copalyl diphosphate; ent-CDP; ent-CPP; ent-Copalyl diphosphate; ent-copalyl diphosphate",
            "AraCyc: ENT-COPALYL-DIPHOSPHATE",
            "BrachyCyc: ENT-COPALYL-DIPHOSPHATE",
            "CornCyc: ENT-COPALYL-DIPHOSPHATE",
            "KEGG: C06089",
            "MetaCyc: ENT-COPALYL-DIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -377.65,
        "deltagerr": 4.09,
        "formula": "C20H34O7P2",
        "id": "cpd03629",
        "inchikey": "JCAIWDXKLCEQEO-PGHZQYBFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Copalyl diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-Kaurene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-Kaur-16-ene; ent-Kaurene; ent-kaur-16-ene; ent-kaurene",
            "AraCyc: CPD1F-128",
            "BrachyCyc: CPD1F-128",
            "ChlamyCyc: CPD1F-128",
            "KEGG: C06090",
            "MetaCyc: CPD1F-128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd03630",
        "inchikey": "ONVABDHFQKWOSV-HPUSYDDDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "ent-Kaurene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aconitine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aconitine",
            "KEGG: C06091"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H48NO11",
        "id": "cpd03631",
        "inchikey": "XFSBVAOIAHNAPC-XTHSEXKGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 645.0,
        "name": "Aconitine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.52;1:30:12.53;1:33:13.23",
        "pkb": "1:11:9.74;1:13:-4.21;1:17:-4.57;1:23:-3.02;1:24:-3.78;1:30:-3.77;1:33:-3.71;1:36:-5.00",
        "smiles": "CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Veatchine",
        "abstract_compound": null,
        "aliases": [
            "Name: Veatchine",
            "KEGG: C06092"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34NO2",
        "id": "cpd03632",
        "inchikey": "MGAZMNWJFPAAIU-FEDPRYSUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Veatchine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:19.71",
        "pkb": "1:10:7.73;1:11:-8.91;1:24:-0.81",
        "smiles": "C=C1C2CCC3C(CCC4[C@@]35CCC[C@@]4(C)C[N@@H+]3CCOC35)(C2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A12 aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: GA12-aldehyde; Gibberellin A12 aldehyde; gibberellin A12-aldehyde",
            "AraCyc: CPD1F-138",
            "BrachyCyc: CPD1F-138",
            "ChlamyCyc: CPD1F-138",
            "KEGG: C06093",
            "MetaCyc: CPD1F-138"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27O3",
        "id": "cpd03633",
        "inchikey": "ZCTUNYRXJKLWPY-LLCOKINKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Gibberellin A12 aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.88;1:22:4.62",
        "pkb": "1:13:-7.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A53",
        "abstract_compound": null,
        "aliases": [
            "Name: GA53; Gibberellin A53; gibberellin A53",
            "AraCyc: CPD-695",
            "BrachyCyc: CPD-695",
            "CornCyc: CPD-695",
            "KEGG: C06094",
            "MetaCyc: CPD-695"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd03634",
        "inchikey": "CZEMYYICWZPENF-VOLTXKGXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Gibberellin A53",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.78;1:18:19.33;1:24:4.11",
        "pkb": "1:18:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A44 diacid",
        "abstract_compound": null,
        "aliases": [
            "Name: GA44 (open lactone form); GA44 open lactone; Gibberellin A44 diacid; Gibberellin A44 open lactone; gibberellin A44 diacid; gibberellin A44 open lactone; gibberellin44 (open lactone form)",
            "AraCyc: CPD-10332",
            "BrachyCyc: CPD-10332",
            "CornCyc: CPD-10332",
            "KEGG: C06095",
            "MetaCyc: CPD-10332"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O6",
        "id": "cpd03635",
        "inchikey": "AXEUUXHMKSPQAI-YTJHIPEWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Gibberellin A44 diacid",
        "notes": [
            "GC"
        ],
        "pka": "1:16:4.68;1:18:19.33;1:21:19.46;1:25:4.02",
        "pkb": "1:18:-1.18;1:21:-0.57",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(CO)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A29",
        "abstract_compound": null,
        "aliases": [
            "Name: GA29; Gibberellin A29; gibberellin A29",
            "AraCyc: CPD-236",
            "BrachyCyc: CPD-236",
            "CornCyc: CPD-236",
            "KEGG: C06096",
            "MetaCyc: CPD-236"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O6",
        "id": "cpd03636",
        "inchikey": "BKBYHSYZKIAJDA-LPEMZMRWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Gibberellin A29",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.13;1:20:4.20;1:24:19.33",
        "pkb": "1:18:-7.13;1:19:-2.74;1:24:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zeaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,3'R)-beta,beta-carotene-3,3'-diol; Zeaxanthin; beta,beta-carotene-3,3'-diol; zeaxanthin",
            "AraCyc: CPD1F-130",
            "BiGG: zeax",
            "BrachyCyc: CPD1F-130",
            "KEGG: C06098",
            "MetaCyc: CPD1F-130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 690.55,
        "deltagerr": 5.16,
        "formula": "C40H56O2",
        "id": "cpd03637",
        "inchikey": "JKQXZKUSFCKOGQ-QAYBQHTQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Zeaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.91;1:38:18.91",
        "pkb": "1:11:-0.79;1:38:-1.39",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Limonene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(4R)-Limonene; (+)-(4R)-limonene; (+)-(R)-Limonene; (+)-Limonene; (+)-limonene; (4R)-limonene; (R)-limonene; D-limonene; d-Limonene",
            "AraCyc: CPD-8785",
            "KEGG: C06099",
            "MetaCyc: CPD-8785",
            "PlantCyc: CPD-8785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.72,
        "deltagerr": 1.59,
        "formula": "C10H16",
        "id": "cpd03638",
        "inchikey": "XMGQYMWWDOXHJM-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-Limonene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexan-1-ol-6-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexan-1-ol-6-oate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O3",
        "id": "cpd03639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Hexan-1-ol-6-oate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "6-Oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Oxohexanoate; 6-Oxohexanoic acid; 6-ketohexanoate; 6-ketohexanoic acid; 6-oxohexanoate; 6-oxohexanoic acid; Adipate semialdehyde; Hexan-1-one-6-carboxylate; adipate semialdehyde",
            "AlgaGEM: S_Adipate_32_semialdehyde_c",
            "KEGG: C06102",
            "MetaCyc: 6-OXO-HEXANOATE",
            "PlantCyc: 6-OXO-HEXANOATE",
            "iRS1563: M_C06102_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.21,
        "deltagerr": 0.39,
        "formula": "C6H9O3",
        "id": "cpd03640",
        "inchikey": "PNPPVRALIYXJBW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "6-Oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.93;1:6:4.48",
        "pkb": "1:9:-6.94",
        "smiles": "O=CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxyhexanoate; 6-Hydroxyhexanoic acid; 6-hydroxyhexanoate",
            "AlgaGEM: S_6_45_Hydroxyhexanoic_32_acid_c",
            "KEGG: C06103",
            "MetaCyc: CPD-102",
            "iRS1563: M_C06103_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.84,
        "deltagerr": 0.38,
        "formula": "C6H11O3",
        "id": "cpd03641",
        "inchikey": "IWHLYPDWHHPVAA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "6-Hydroxyhexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.71;1:9:16.84",
        "pkb": "1:9:-1.99",
        "smiles": "O=C([O-])CCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADIPATE",
        "abstract_compound": null,
        "aliases": [
            "Name: Adipate; Adipic acid; Hexan-1,6-dicarboxylate; Hexanedioate; adipate; adipic acid; hexanedioic acid",
            "EcoCyc: ADIPATE",
            "KEGG: C06104",
            "MetaCyc: ADIPATE",
            "PlantCyc: ADIPATE",
            "iAbaylyiv4: ADIPATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -81.07,
        "deltagerr": 0.41,
        "formula": "C6H8O4",
        "id": "cpd03642",
        "inchikey": "WNLRTRBMVRJNCN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Adipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.92;1:9:4.70",
        "pkb": "",
        "smiles": "O=C([O-])CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexan-1,2-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-cyclohexanedione; 1,2-dioxocyclohexane; Cyclohexan-1,2-dione; Cyclohexane-1,2-dione; cyclohexane-1,2-dione",
            "EcoCyc: CPD0-1349",
            "KEGG: C06105",
            "MetaCyc: CPD0-1349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.02,
        "deltagerr": 1.71,
        "formula": "C6H8O2",
        "id": "cpd03643",
        "inchikey": "OILAIQUEIWYQPH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Cyclohexan-1,2-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.56",
        "pkb": "1:4:-8.48",
        "smiles": "O=C1CCCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HFA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cymonic acid; Fluoroacetate; Fluoroacetic acid; Gifblaar poison; HFA; UN 2642; fluoroacetate",
            "KEGG: C06108",
            "MetaCyc: CPD-12709"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2FO2",
        "id": "cpd03644",
        "inchikey": "QEWYKACRFQMRMB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 77.0,
        "name": "HFA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:3.13",
        "pkb": "",
        "smiles": "O=C([O-])CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NPP",
        "abstract_compound": null,
        "aliases": [
            "Name: NPP; Nerolidyl diphosphate; nerolidyl diphosphate",
            "KEGG: C06111",
            "MetaCyc: CPD-20328"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.44,
        "deltagerr": 1.82,
        "formula": "C15H26O7P2",
        "id": "cpd03645",
        "inchikey": "SDXCRASCLFBFND-SDNWHVSQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "NPP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.18;1:14:1.75;1:15:7.42",
        "pkb": "",
        "smiles": "C=CC(C)(CC/C=C(\\C)CCC=C(C)C)OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Glutamyl-3-aminopropiononitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Glutamyl-3-aminopropiononitrile; gamma-Glutamyl-beta-aminopropiononitrile",
            "AlgaGEM: S_gamma_45_Glutamyl_45_beta_45_aminopropiononitrile_c",
            "AraGEM: S_gamma_45_Glutamyl_45_beta_45_aminopropiononitrile_c",
            "KEGG: C06114",
            "Maize_C4GEM: S_gamma_45_Glutamyl_45_beta_45_aminopropiononitrile_c",
            "iRS1563: M_C06114_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.49,
        "deltagerr": 4.98,
        "formula": "C8H13N3O3",
        "id": "cpd03646",
        "inchikey": "VQPVVWAFTIFKDD-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "gamma-Glutamyl-3-aminopropiononitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.20;1:12:1.66",
        "pkb": "1:4:-1.55;1:10:9.31",
        "smiles": "N#CCCNC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arabinofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabinofuranose; L-arabinofuranose",
            "KEGG: C06115",
            "MetaCyc: L-arabinofuranose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.9,
        "deltagerr": 0.31,
        "formula": "C5H10O5",
        "id": "cpd03647",
        "inchikey": "HMFHBZSHGGEWLO-HWQSCIPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-Arabinofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.86;1:8:12.90;1:9:14.15;1:10:11.31",
        "pkb": "1:3:-4.39;1:7:-2.98;1:8:-3.68;1:9:-3.94;1:10:-4.39",
        "smiles": "OC[C@@H]1OC(O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(4-Deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate; 4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate; 4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate; 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid; 4-(4-deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate; 4-O-(4-deoxy-beta-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid; Unsaturated digalacturonate; unsaturated digalacturonate",
            "AlgaGEM: S_4_45__40_4_45_Deoxy_45_alpha_45_D_45_gluc_45_4_45_enuronosyl_41__45_D_45_galacturonate_c",
            "AraGEM: S_4_45__40_4_45_Deoxy_45_alpha_45_D_45_gluc_45_4_45_enuronosyl_41__45_D_45_galacturonate_c",
            "KEGG: C06118",
            "Maize_C4GEM: S_4_45__40_4_45_Deoxy_45_alpha_45_D_45_gluc_45_4_45_enuronosyl_41__45_D_45_galacturonate_c",
            "MetaCyc: CPD-11241"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -282.1,
        "deltagerr": 0.94,
        "formula": "C12H14O12",
        "id": "cpd03648",
        "inchikey": "LLVVMXFNKAHVEZ-GAWNPARCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.00;1:11:3.39;1:15:14.08;1:16:11.28;1:19:12.28;1:22:14.67;1:23:2.68",
        "pkb": "1:9:-3.69;1:15:-3.95;1:16:-4.40;1:19:-3.95;1:22:-3.45",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@@H](C(=O)[O-])OC(O)[C@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ketosphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketosphingosine",
            "KEGG: C06121"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 319.43,
        "deltagerr": 1.33,
        "formula": "C18H36NO2",
        "id": "cpd03649",
        "inchikey": "VWTPJNGTEYZXFV-ZWKQNVPVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "3-Ketosphingosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.89;1:11:14.95",
        "pkb": "1:6:-5.14;1:9:7.47;1:11:-2.82",
        "smiles": "CCCCCCCCCCCCC/C=C/C(=O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexadecenal",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H30O",
        "id": "cpd03650",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Hexadecenal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sphingosine 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: S1P; Sphing-4-enine 1-phosphate; Sphingosine 1-phosphate; sphingosine 1-phosphate; sphingosine-1-phosphate",
            "AraCyc: CPD3DJ-11366",
            "BiGG: sphs1p",
            "KEGG: C06124",
            "MetaCyc: CPD3DJ-11366",
            "PlantCyc: CPD3DJ-11366"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 119.51,
        "deltagerr": 1.34,
        "formula": "C18H37NO5P",
        "id": "cpd03651",
        "inchikey": "DUYSYHSSBDVJSM-KRWOKUGFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Sphingosine 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.17;1:23:1.51;1:24:6.54",
        "pkb": "1:6:-3.16;1:9:9.70",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digalactosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: Digalactosylceramide; Digalactosylceramides; Gal-alpha1->4Gal-beta1->1'Cer",
            "AlgaGEM: S_Digalactosylceramide_c",
            "AraGEM: S_Digalactosylceramide_c",
            "BiGG: digalside_hs",
            "KEGG: C06126",
            "MetaCyc: Digalactosylceramides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H56NO13R",
        "id": "cpd03652",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 651.0,
        "name": "Digalactosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.16;1:25:15.06;1:30:12.48;1:32:13.14;1:43:13.72;1:45:14.58;1:46:11.94",
        "pkb": "1:6:-3.17;1:10:1.85;1:25:-3.68;1:30:-3.95;1:32:-3.65;1:43:-3.69;1:45:-2.98;1:46:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GM4",
        "abstract_compound": null,
        "aliases": [
            "Name: GM4; N-Acetylneuraminyl-galactosylceramide; Neu5Ac-alpha2->3Gal-beta1->1'Cer",
            "KEGG: C06128; G00317"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H62N2O16R",
        "id": "cpd03653",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 779.0,
        "name": "GM4",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.61;1:30:12.08;1:32:13.00;1:42:2.98;1:50:13.42;1:51:14.05;1:52:12.60",
        "pkb": "1:7:-3.17;1:10:1.81;1:30:-3.95;1:32:-3.66;1:50:-3.63;1:51:-3.52",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GD3",
        "abstract_compound": null,
        "aliases": [
            "Name: CD60a; GD3; Ganglioside-GD3; NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->8NeuAc2->3LacCer; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D- galactosyl-1,4-beta-glucosyl-1,1'-ceramide; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide",
            "KEGG: C06133; G00113; G05200",
            "MetaCyc: Ganglioside-GD3"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H88N3O29R",
        "id": "cpd03654",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1231.0,
        "name": "GD3",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.34;1:18:13.96;1:21:11.88;1:53:2.53;1:62:12.73;1:80:13.14;1:86:3.14",
        "pkb": "1:6:-3.96;1:18:-3.69;1:21:-3.95;1:31:1.75",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GD2",
        "abstract_compound": null,
        "aliases": [
            "Name: GD2; GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1- >1'Cer; GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer; GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer",
            "KEGG: C06134; G00114"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H101N4O34R",
        "id": "cpd03655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1434.0,
        "name": "GD2",
        "notes": [
            "GC"
        ],
        "pka": "1:17:11.66;1:18:12.79;1:36:12.11;1:52:12.45;1:77:2.52;1:91:13.22;1:96:3.14",
        "pkb": "1:17:-3.96;1:52:-3.95;1:62:1.75",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "GA2",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-19630; GA2; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; GalNAc-beta1->4LacCer",
            "KEGG: C06135; G00123",
            "MetaCyc: CPD-19630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H69N2O18R",
        "id": "cpd03656",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "GA2",
        "notes": [
            "GC"
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        "pka": "1:1:13.62;1:8:12.17;1:17:11.71;1:22:14.59;1:28:13.03;1:29:14.06;1:33:12.56",
        "pkb": "1:1:-3.69;1:8:-3.95;1:22:-3.52;1:28:-3.69;1:29:-3.63;1:33:-3.95;1:43:1.85",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-19631",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-19631; Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; Gal-beta1->3GalNAc-beta1->4LacCer",
            "KEGG: C06136; G00124",
            "MetaCyc: CPD-19631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 1016.0,
        "name": "CPD-19631",
        "notes": [
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        "pka": "1:1:13.48;1:8:11.62;1:17:12.05;1:28:13.91;1:33:12.78;1:67:12.40;1:68:14.38",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "GT1a",
        "abstract_compound": null,
        "aliases": [
            "Name: GT1a; Ganglioside-GT1a; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->3)LacCer; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer",
            "KEGG: C06138; G00112",
            "MetaCyc: Ganglioside-GT1a"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 1886.0,
        "name": "GT1a",
        "notes": [
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        "pka": "1:17:12.03;1:35:11.59;1:51:13.13;1:76:2.80;1:89:2.30;1:105:12.69;1:109:12.36;1:131:3.30",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "GQ1",
        "abstract_compound": null,
        "aliases": [
            "Name: GQ1; Ganglioside-GQ1b; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->8Neu5Ac-alpha2->3)LacCer; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer",
            "KEGG: C06139",
            "MetaCyc: Ganglioside-GQ1b"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C89H143N6O55R",
        "id": "cpd03659",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2176.0,
        "name": "GQ1",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.08;1:35:11.63;1:51:12.90;1:76:2.16;1:89:2.60;1:109:12.46;1:131:2.98;1:150:3.43",
        "pkb": "1:17:-3.96;1:51:-3.95;1:109:-3.96",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GT1b",
        "abstract_compound": null,
        "aliases": [
            "Name: GT1b; Ganglioside-GT1b; Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac- alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac- alpha2->3)LacCer; Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer",
            "KEGG: C06140; G00116; G01804; G04091",
            "MetaCyc: Ganglioside-GT1b"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C78H127N5O47R",
        "id": "cpd03660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1886.0,
        "name": "GT1b",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.35;1:18:12.68;1:35:11.59;1:51:13.11;1:76:2.31;1:90:12.02;1:98:3.31;1:130:2.82",
        "pkb": "1:17:-3.96;1:51:-3.95;1:90:-3.96",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GD1b",
        "abstract_compound": null,
        "aliases": [
            "Name: GD1b; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal- beta1->4Glc-beta1->1'Cer; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer; Ganglioside-GD1b",
            "KEGG: C06141; G00115; G02755; G04395; G04443",
            "MetaCyc: Ganglioside-GD1b"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C67H111N4O39R",
        "id": "cpd03661",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1596.0,
        "name": "GD1b",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.00;1:18:12.57;1:36:11.58;1:52:13.28;1:77:2.45;1:91:12.87;1:96:3.12;1:110:12.30",
        "pkb": "1:17:-3.96;1:52:-3.95;1:110:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-Butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Butanol; 1-butanol; 1-hydroxybutane; Butanol; butan-1-ol; n-Butanol; n-butanol; n-butyl alcohol",
            "AraCyc: BUTANOL",
            "BiGG: 1btol",
            "CornCyc: BUTANOL",
            "KEGG: C06142",
            "MetaCyc: BUTANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.39,
        "deltagerr": 0.58,
        "formula": "C4H10O",
        "id": "cpd03662",
        "inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "n-Butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.95",
        "pkb": "1:5:-1.94",
        "smiles": "CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Butynoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butynoate; But-3-ynoate",
            "AlgaGEM: S_3_45_Butynoate_c",
            "AraGEM: S_3_45_Butynoate_c",
            "KEGG: C06144",
            "Maize_C4GEM: S_3_45_Butynoate_c",
            "TS_Athaliana: met308_c; met308_m; met308_p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 20.82,
        "deltagerr": 5.28,
        "formula": "C4H3O2",
        "id": "cpd03663",
        "inchikey": "KKAHGSQLSTUDAV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 83.0,
        "name": "3-Butynoate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.91",
        "pkb": "",
        "smiles": "C#CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Butyn-1-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butyn-1-al",
            "AlgaGEM: S_3_45_Butyn_45_1_45_al_c",
            "AraGEM: S_3_45_Butyn_45_1_45_al_c",
            "KEGG: C06145",
            "Maize_C4GEM: S_3_45_Butyn_45_1_45_al_c",
            "TS_Athaliana: met309_c; met309_m; met309_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.52,
        "deltagerr": 5.28,
        "formula": "C4H4O",
        "id": "cpd03664",
        "inchikey": "OGQNOIVDVXRWRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 68.0,
        "name": "3-Butyn-1-al",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.86",
        "pkb": "1:4:-7.23",
        "smiles": "C#CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Butyn-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butyn-1-ol",
            "KEGG: C06146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.04,
        "deltagerr": 5.28,
        "formula": "C4H6O",
        "id": "cpd03665",
        "inchikey": "OTJZCIYGRUNXTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 70.0,
        "name": "3-Butyn-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.34",
        "pkb": "1:4:-2.21",
        "smiles": "C#CCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine; 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine",
            "AlgaGEM: S_2_44_5_45_Diamino_45_6_45__40_5_39__45_triphosphoryl_45_3_39__44_4_39__45_trihydroxy_45_2_39__45_oxopentyl_41__45_amino_45_4_45_oxopyrimidine_c",
            "AraGEM: S_2_44_5_45_Diamino_45_6_45__40_5_39__45_triphosphoryl_45_3_39__44_4_39__45_trihydroxy_45_2_39__45_oxopentyl_41__45_amino_45_4_45_oxopyrimidine_c",
            "KEGG: C06148",
            "TS_Athaliana: met310_c",
            "iRS1563: M_C06148_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -753.92,
        "deltagerr": 1.75,
        "formula": "C9H14N5O14P3",
        "id": "cpd03666",
        "inchikey": "ZJYBJXKSWQPKFW-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:7.97;1:16:12.28;1:18:14.14;1:22:3.30;1:26:1.09;1:29:2.54;1:30:7.28",
        "pkb": "1:4:0.46;1:16:-3.97;1:18:-3.58",
        "smiles": "Nc1nc(NCC(=O)C(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c(N)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin",
            "KEGG: C06149"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -708.05,
        "deltagerr": 2.62,
        "formula": "C11H16N5O13P3",
        "id": "cpd03667",
        "inchikey": "SYGJNAREMBIOCC-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.84;1:17:12.66;1:19:14.10;1:23:3.30;1:27:0.96;1:30:2.53;1:31:7.21",
        "pkb": "1:3:0.07;1:17:-3.75;1:19:-3.64",
        "smiles": "CC1Nc2nc(N)[nH]c(=O)c2N=C1C(C)(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "muco-Inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4,5/3,6-cyclohexanehexol; muco-Inositol; muco-inositol",
            "KEGG: C06152",
            "MetaCyc: CPD-8054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.84,
        "deltagerr": 1.79,
        "formula": "C6H12O6",
        "id": "cpd03668",
        "inchikey": "CDAISMWEOUEBRE-GNIYUCBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "muco-Inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.29;1:6:12.91;1:8:14.39;1:10:13.60;1:11:15.07;1:12:15.69",
        "pkb": "1:4:-3.65;1:6:-3.65;1:8:-3.65;1:10:-3.65;1:11:-3.65;1:12:-3.65",
        "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scyllo-Inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol; 1,3,5/2,4,6-cyclohexanehexol; Scyllitol; cyclohexane-1,2,3,4,5,6-hexol; quercinitol; scyllitol; scyllo-Inositol; scyllo-inositol",
            "KEGG: C06153",
            "MetaCyc: CPD-8050",
            "PlantCyc: CPD-8050",
            "SoyCyc: CPD-8050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.84,
        "deltagerr": 1.79,
        "formula": "C6H12O6",
        "id": "cpd03669",
        "inchikey": "CDAISMWEOUEBRE-CDRYSYESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "scyllo-Inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.29;1:6:15.69;1:8:14.39;1:10:12.91;1:11:13.60;1:12:15.07",
        "pkb": "1:4:-3.65;1:6:-3.65;1:8:-3.65;1:10:-3.65;1:11:-3.65;1:12:-3.65",
        "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-myo-Inositol 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 5-phosphate; 1D-myo-inositol (5)-monophosphate; 1D-myo-inositol 5-monophosphate; 1D-myo-inositol 5-phosphate; D-myo-inositol (5)-monophosphate; D-myo-inositol 5-monophosphate; Ins(5)P; Ins(5)P1; Ins5P; L-myo-Inositol 5-phosphate; myo-Inositol 5-phosphate; myo-inositol (5)-phosphate",
            "AraCyc: CPD-6701",
            "CornCyc: CPD-6701",
            "KEGG: C06155",
            "MaizeCyc: CPD-6701",
            "MetaCyc: CPD-6701"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -329.32,
        "deltagerr": 1.77,
        "formula": "C6H11O9P",
        "id": "cpd03670",
        "inchikey": "INAPMGSXUVUWAF-KXXVROSKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "L-myo-Inositol 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.19;1:10:12.37;1:12:13.01;1:14:14.56;1:15:15.37;1:16:13.73",
        "pkb": "1:10:-3.67;1:12:-3.67;1:14:-3.65;1:15:-3.65;1:16:-3.65",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gam1p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucosamine 1-phosphate; D-Glucosamine1-phosphate; D-glucosamine 1-phosphate; alpha-D-Glucosamine 1-phosphate; alpha-D-glucosamine 1-phosphate; alpha-D-glucosamine 1P; glucosamine-1P",
            "BiGG: gam1p",
            "DF_Athaliana: GLUCOSAMINE-1P",
            "EcoCyc: GLUCOSAMINE-1P",
            "KEGG: C06156",
            "MetaCyc: GLUCOSAMINE-1P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.46,
        "deltagerr": 0.71,
        "formula": "C6H13NO8P",
        "id": "cpd03671",
        "inchikey": "YMJBYRVFGYXULK-QZABAPFNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Glucosamine1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.20;1:12:1.18;1:13:6.24;1:15:12.90;1:16:14.88",
        "pkb": "1:2:-6.14;1:7:8.69;1:11:-3.51;1:15:-3.63;1:16:-2.98",
        "smiles": "[NH3+][C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-gtrdhdlp",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Glutaryldihydrolipoamide",
            "BiGG: S_gtrdhdlp",
            "iJN746: S-gtrdhdlp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22NO4S2",
        "id": "cpd03672",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "S-Glutaryldihydrolipoamide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-Fucono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fucono-1,4-lactone",
            "KEGG: C06158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.56,
        "deltagerr": 0.49,
        "formula": "C6H10O5",
        "id": "cpd03673",
        "inchikey": "VASLEPDZAKCNJX-AIHAYLRMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "D-Fucono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.63;1:8:14.58;1:10:11.63",
        "pkb": "1:6:-3.74;1:8:-3.06;1:10:-4.26;1:11:-7.45",
        "smiles": "C[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-3-deoxy-D-fuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-D-fuconate; 2-dehydro-3-deoxy-D-fuconate",
            "KEGG: C06159",
            "MetaCyc: 2-DEHYDRO-3-DEOXY-D-FUCONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.14,
        "deltagerr": 0.73,
        "formula": "C6H9O5",
        "id": "cpd03674",
        "inchikey": "VIWKBGJQSKXILW-AVLQTNBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "2-Dehydro-3-deoxy-D-fuconate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.92;1:9:15.48;1:10:3.06",
        "pkb": "1:5:-3.23;1:7:-9.71;1:9:-3.02",
        "smiles": "C[C@@H](O)[C@H](O)/C(O)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Norcoclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Norcoclaurine; 6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline; 6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline",
            "KEGG: C06160",
            "TS_Athaliana: met1109_c; met1109_x"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 95.69,
        "deltagerr": 2.95,
        "formula": "C16H18NO3",
        "id": "cpd03675",
        "inchikey": "WZRCQWQRFZITDX-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "(S)-Norcoclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.31;1:16:12.83;1:20:8.56",
        "pkb": "1:6:9.47;1:13:-6.27;1:16:-6.29;1:20:-5.45",
        "smiles": "Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Coclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7- isoquinolinol; (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol; (S)-Coclaurine; 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4- tetrahydroisoquinoline; 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline",
            "DF_Athaliana: S-COCLAURINE",
            "KEGG: C06161",
            "TS_Athaliana: met1106_c; met1106_x"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.01,
        "deltagerr": 2.69,
        "formula": "C17H20NO3",
        "id": "cpd03676",
        "inchikey": "LVVKXRQZSRUVPY-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "(S)-Coclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.89;1:21:10.49",
        "pkb": "1:6:8.66;1:13:-5.08;1:16:-5.17;1:21:-5.45",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanguinarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanguinarine; sanguinarine",
            "KEGG: C06162",
            "MetaCyc: SANGUINARINE",
            "PlantCyc: SANGUINARINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 45.71,
        "deltagerr": 4.76,
        "formula": "C20H14NO4",
        "id": "cpd03677",
        "inchikey": "INVGWHRKADIJHF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Sanguinarine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-4.96;1:21:-5.43;1:22:-4.47;1:24:-5.93",
        "smiles": "C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-cis-N-methylstylopine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-cis-N-Methylstylopine; (S)-cis-N-methylstylopine",
            "KEGG: C06163",
            "MetaCyc: CPD-7846",
            "PlantCyc: CPD-7846"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H20NO4",
        "id": "cpd03678",
        "inchikey": "GBUUKFRQPCPYPW-KKSFZXQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "(S)-cis-N-methylstylopine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:19.89;1:14:18.19",
        "pkb": "1:7:-4.95;1:9:-5.93;1:23:-5.43;1:25:-4.45",
        "smiles": "C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc3c(c1C2)OCO3)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Macarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Macarpine; macarpine",
            "KEGG: C06165",
            "MetaCyc: CPD-7848",
            "PlantCyc: CPD-7848"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -6.14,
        "deltagerr": 5.46,
        "formula": "C22H18NO6",
        "id": "cpd03679",
        "inchikey": "SBVRPBAVNZNLKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Macarpine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.21;1:20:-4.94;1:21:-6.02;1:25:-5.58;1:27:-5.24;1:28:-4.62",
        "smiles": "COc1cc2c3c(OC)cc4c(c3c[n+](C)c2c2cc3c(cc12)OCO3)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dehydroreticuline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dehydroreticuline; 1,2-Dehydroreticulinium; 1,2-dehydroreticuline; 1,2-dehydroreticulinium; 3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6- methoxy-2-(methyl-14C)-isoquinolinium; 3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium; reticulinylium",
            "KEGG: C06167",
            "MetaCyc: 12-DEHYDRORETICULINIUM",
            "PlantCyc: 12-DEHYDRORETICULINIUM"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.92,
        "deltagerr": 2.85,
        "formula": "C19H22NO4",
        "id": "cpd03680",
        "inchikey": "ZALYXKJOOUDZCC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "1,2-Dehydroreticuline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.46;1:22:10.08",
        "pkb": "1:14:-5.11;1:17:-5.20;1:22:-5.11;1:23:-4.59",
        "smiles": "COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Codeinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one; 7,8-Didehydro-4,5-epoxy-3-methoxy-17-methoxy-(5_)-morphinan-6-one; Codeinone; codeinone",
            "AraCyc: CODEINONE",
            "CornCyc: CODEINONE",
            "KEGG: C06171",
            "MetaCyc: CODEINONE",
            "PlantCyc: CODEINONE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO3",
        "id": "cpd03681",
        "inchikey": "XYYVYLMBEZUESM-NXHIVTLCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Codeinone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.81",
        "pkb": "1:10:-5.62;1:16:9.03;1:18:-6.27;1:20:-4.98",
        "smiles": "COc1ccc2c3c1O[C@H]1C(=O)C=CC4[C@@H](C2)[N@H+](C)CC[C@@]341",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neopinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Neopinone; neopinone",
            "AraCyc: CPD-7712",
            "CornCyc: CPD-7712",
            "KEGG: C06172",
            "MetaCyc: CPD-7712",
            "PlantCyc: CPD-7712"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO3",
        "id": "cpd03682",
        "inchikey": "LJVKMVSYTWPNGA-UWPQDFKNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Neopinone",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.81",
        "pkb": "1:10:-5.76;1:16:8.22;1:18:-8.15;1:20:-5.01",
        "smiles": "COc1ccc2c3c1OC1C(=O)CC=C4[C@@H](C2)[NH+](C)CC[C@]431",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thebaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thebaine; thebaine",
            "AraCyc: CPD-7710",
            "CornCyc: CPD-7710",
            "KEGG: C06173",
            "MetaCyc: CPD-7710",
            "PlantCyc: CPD-7710"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO3",
        "id": "cpd03683",
        "inchikey": "FQXXSQDCDRQNQE-WRGHYRGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Thebaine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-5.93;1:16:8.38;1:18:-5.35;1:20:-4.81",
        "smiles": "COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@H+]3C)C1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Codeine",
        "abstract_compound": null,
        "aliases": [
            "Name: (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17- methylmorphinan-6-ol; (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol; 7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-(5,6)-morphinan-6-ol; Codeine; codeine",
            "AraCyc: CODEINE",
            "CornCyc: CODEINE",
            "KEGG: C06174",
            "MetaCyc: CODEINE",
            "PlantCyc: CODEINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO3",
        "id": "cpd03684",
        "inchikey": "OROGSEYTTFOCAN-SQXROVMKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Codeine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.78",
        "pkb": "1:10:-5.73;1:16:9.19;1:18:-3.33;1:20:-5.00",
        "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)[N@H+](C)CC[C@@]341",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oripavine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oripavine; oripavine",
            "AraCyc: CPD-7713",
            "CornCyc: CPD-7713",
            "KEGG: C06175",
            "MetaCyc: CPD-7713",
            "PlantCyc: CPD-7713"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO3",
        "id": "cpd03685",
        "inchikey": "ZKLXUUYLEHCAMF-UWPQDFKNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Oripavine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.07",
        "pkb": "1:10:-5.75;1:16:8.38;1:18:-5.04;1:20:-5.08",
        "smiles": "COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)C1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Senecionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Senecionine; senecionine",
            "KEGG: C06176",
            "MetaCyc: CPD-8986"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO5",
        "id": "cpd03686",
        "inchikey": "HKODIGSRFALUTA-XZFSXKEMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Senecionine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.37",
        "pkb": "1:3:8.14;1:14:-6.95;1:19:-7.63;1:23:-3.95",
        "smiles": "C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)C23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retronecine",
        "abstract_compound": null,
        "aliases": [
            "Name: Retronecine; retronecine",
            "KEGG: C06177",
            "MetaCyc: CPD-13504"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -31.84,
        "deltagerr": 1.64,
        "formula": "C8H14NO2",
        "id": "cpd03687",
        "inchikey": "HJSJELVDQOXCHO-HTQZYQBOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Retronecine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.39;1:11:15.20",
        "pkb": "1:2:8.05;1:10:-3.02;1:11:-2.75",
        "smiles": "OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylpyrrolinium",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-delta(1)-pyrrolinium; 1-Methylpyrrolinium; 1-methyl-delta1-pyrrolinium ion; N-methyl-delta1-pyrrolinium cation",
            "BiGG: 1mpyr",
            "KEGG: C06178",
            "MetaCyc: CPD-7994",
            "PlantCyc: CPD-7994",
            "RiceCyc: CPD-7994"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 120.72,
        "deltagerr": 1.56,
        "formula": "C5H10N",
        "id": "cpd03688",
        "inchikey": "FDWZAOGDOVQOLD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "1-Methylpyrrolinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[N+]1=CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hygrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Hygrine; Hygrine; hygrine",
            "KEGG: C06179",
            "MetaCyc: CPD-7995",
            "PlantCyc: CPD-7995",
            "RiceCyc: CPD-7995",
            "SorghumCyc: CPD-7995"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.1,
        "deltagerr": 2.01,
        "formula": "C8H16NO",
        "id": "cpd03689",
        "inchikey": "ADKXZIOQKHHDNQ-MRVPVSSYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Hygrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.83",
        "pkb": "1:2:9.27;1:10:-7.91",
        "smiles": "CC(=O)C[C@H]1CCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anabasine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anabasine; anabasine",
            "KEGG: C06180",
            "MetaCyc: CPD-12317"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 191.35,
        "deltagerr": 2.25,
        "formula": "C10H15N2",
        "id": "cpd03690",
        "inchikey": "MTXSIJUGVMTTMU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Anabasine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:9.00;1:8:3.13",
        "smiles": "c1cncc(C2CCCC[NH2+]2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pprdn",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Piperideine; 1-piperideine; Piperideine; delta1-piperideine",
            "BiGG: pprdn",
            "KEGG: C06181",
            "MetaCyc: CPD-11764",
            "iJN746: pprdn",
            "iMO1056: pprdn"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.73,
        "deltagerr": 2.62,
        "formula": "C5H10N",
        "id": "cpd03691",
        "inchikey": "DWKUKQRKVCMOLP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "Piperideine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:10.21",
        "smiles": "C1=[NH+]CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelletierine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelletierine",
            "KEGG: C06182"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 132.95,
        "deltagerr": 2.11,
        "formula": "C8H16NO",
        "id": "cpd03692",
        "inchikey": "JEIZLWNUBXHADF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Pelletierine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.79",
        "pkb": "1:6:9.86;1:10:-7.92",
        "smiles": "CC(=O)CC1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anapheline",
        "abstract_compound": null,
        "aliases": [
            "Name: Anapheline; L-(+)-Anaferine",
            "KEGG: C06183"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 240.34,
        "deltagerr": 4.2,
        "formula": "C13H26N2O",
        "id": "cpd03693",
        "inchikey": "JFMCQBGTUJUOAB-RYUDHWBXSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Anapheline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.35",
        "pkb": "1:4:10.16;1:9:-8.63;1:13:9.56",
        "smiles": "O=C(C[C@@H]1CCCC[NH2+]1)C[C@@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylpelletierine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylpelletierine",
            "KEGG: C06184"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 153.77,
        "deltagerr": 2.12,
        "formula": "C9H18NO",
        "id": "cpd03694",
        "inchikey": "TYHJMEIBGDDCPA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "N-Methylpelletierine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.81",
        "pkb": "1:6:9.11;1:10:-7.91",
        "smiles": "CC(=O)CC1CCCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Slaframine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Slaframine; Slaframine",
            "KEGG: C06185"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -44.62,
        "deltagerr": 1.94,
        "formula": "C10H20N2O2",
        "id": "cpd03695",
        "inchikey": "YYIUHLPAZILPSG-SMILAEQMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Slaframine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:6.85;1:11:9.72;1:14:-7.52",
        "smiles": "CC(=O)O[C@H]1CC[NH+]2C[C@@H]([NH3+])CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arbt",
        "abstract_compound": null,
        "aliases": [
            "Name: Arbutin; Hydroquinone-O-beta-D-glucopyranoside; Ursin; Uvasol; arbutin; hydroquinone-O-beta-D-glucopyranoside; p-hydroxyphenyl beta-D-glucopyranoside; p-hydroxyphenyl beta-D-glucoside",
            "AraCyc: HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE",
            "BiGG: arbt",
            "BrachyCyc: HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE",
            "KEGG: C06186",
            "MetaCyc: HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.94,
        "deltagerr": 1.16,
        "formula": "C12H16O7",
        "id": "cpd03696",
        "inchikey": "BJRNKVDFDLYUGJ-RMPHRYRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Ursin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.20;1:11:14.42;1:14:13.20;1:15:15.03;1:19:9.82",
        "pkb": "1:2:-4.30;1:4:-5.35;1:7:-3.95;1:11:-3.68;1:14:-3.65;1:15:-2.98;1:19:-5.90",
        "smiles": "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arbt6p",
        "abstract_compound": null,
        "aliases": [
            "Name: Arbutin 6-phosphate; Arbutin-6P; arbutin 6-phosphate; arbutin-6-p; arbutin-6-phosphate; arbutin-6P",
            "BiGG: arbt6p",
            "EcoCyc: CPD-1162",
            "KEGG: C06187",
            "MetaCyc: CPD-1162",
            "iAF1260: arbt6p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -293.56,
        "deltagerr": 1.19,
        "formula": "C12H15O10P",
        "id": "cpd03697",
        "inchikey": "FBHYCDOVYMVLEN-RMPHRYRLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Arbutin-6P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:13.21;1:14:14.74;1:16:12.20;1:23:9.82",
        "pkb": "1:9:-4.30;1:11:-3.65;1:14:-3.68;1:15:-5.35;1:16:-3.95;1:23:-5.90",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salc6p",
        "abstract_compound": null,
        "aliases": [
            "Name: Salicin 6-phosphate; Salicin-6P; [3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]-tetrahydropyran-2-yl]methoxyphosphonic acid; salicin 6-phosphate; salicin-6-p; salicin-6-phosphate",
            "BiGG: salc6p; salcn6p",
            "EcoCyc: CPD-1181",
            "KEGG: C06188",
            "MetaCyc: CPD-1181",
            "iAG612: cbs_505; cbs_506"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -262.07,
        "deltagerr": 1.07,
        "formula": "C13H17O10P",
        "id": "cpd03698",
        "inchikey": "FSJKOMDYZYBBLV-UJPOAAIJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Salicin-6P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.20;1:13:14.42;1:14:13.20;1:21:15.01;1:22:1.22;1:23:6.25",
        "pkb": "1:2:-4.30;1:3:-5.37;1:8:-3.95;1:13:-3.68;1:14:-3.65;1:21:-2.94",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdpg",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic 2,3-bisphospho-D-glycerate; Cyclic 2,3-diphospho-D-glycerate; Cyclic glycerate-2,3P2; cDPG",
            "BiGG: cdpg",
            "KEGG: C06189",
            "iAF692: cdpg"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -491.68,
        "deltagerr": 2.14,
        "formula": "C3H3O9P2",
        "id": "cpd03699",
        "inchikey": "PZJOIILIPTVGFU-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "cDPG",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.02;1:7:3.72;1:10:1.79;1:13:3.01",
        "pkb": "",
        "smiles": "O=C([O-])C1COP(=O)([O-])OP(=O)([O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-mannose; APD-D-mannose",
            "BiGG: adpman",
            "EcoCyc: ADP-MANNOSE",
            "KEGG: C06192",
            "MetaCyc: ADP-MANNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -398.97,
        "deltagerr": 0.79,
        "formula": "C16H23N5O15P2",
        "id": "cpd03700",
        "inchikey": "WFPZSXYXPSUOPY-RYRBFGMPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "ADP-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.75;1:22:2.19;1:26:1.73;1:33:12.11;1:36:13.93",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:33:-3.96;1:36:-3.68",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3gmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-GMP; 3'-Guanylic acid; 3'-guanylic acid; Gp; Guanosine 3'-phosphate; Guo-3'-P; guanosine 3'-monophosphate; guanosine 3'-phosphate",
            "BiGG: 3gmp",
            "EcoCyc: CPD-3708",
            "KEGG: C06193",
            "MetaCyc: CPD-3708",
            "iAF1260: 3gmp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -308.3,
        "deltagerr": 2.74,
        "formula": "C10H12N5O8P",
        "id": "cpd03701",
        "inchikey": "ZDPUTNZENXVHJC-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Gp",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.61;1:17:10.16;1:21:14.60;1:22:1.03;1:23:5.90",
        "pkb": "1:8:-2.67;1:9:0.35;1:11:-3.87;1:19:-5.48;1:21:-2.98",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23cgmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Cyclic GMP; 2',3'-cyclic GMP; cyclic 2',3'-guanosine monophosphate; guanosine 2',3'-cyclic monophosphate",
            "BiGG: 23cgmp",
            "EcoCyc: CPD-3709",
            "KEGG: C06194",
            "MetaCyc: CPD-3709",
            "iAF1260: 23cgmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -243.88,
        "deltagerr": 3.56,
        "formula": "C10H11N5O7P",
        "id": "cpd03702",
        "inchikey": "UASRYODFRYWBRC-UUOKFMHZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "2',3'-Cyclic GMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:1.78;1:20:14.58;1:21:10.16",
        "pkb": "1:4:-4.74;1:13:-2.61;1:14:0.50;1:20:-2.98;1:23:-5.62",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3OP(=O)([O-])O[C@H]32)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidazolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dihydro-4H-imidazol-4-one; 4-Imidazolone; 4-imidazolone; Imidazol-4-one; Imidazolone",
            "BrachyCyc: CPD-60",
            "KEGG: C06195",
            "MetaCyc: CPD-60",
            "RiceCyc: CPD-60"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.05,
        "deltagerr": 1.19,
        "formula": "C3H4N2O",
        "id": "cpd03703",
        "inchikey": "CAAMSDWKXXPUJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 83.0,
        "name": "Imidazolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:9.48;1:5:19.56",
        "pkb": "1:3:2.29",
        "smiles": "O=C1CNC=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyinosine 5'-monophosphate; 2'-Deoxyinosine 5'-phosphate; 2'-deoxy-5'-inosinic acid; 2'-deoxy-IMP; 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol; Deoxyinosine monophosphate; Hypoxanthine deoxyriboside; dIMP",
            "BiGG: dimp",
            "EcoCyc: DIMP",
            "KEGG: C06196",
            "MetaCyc: DIMP",
            "PlantCyc: DIMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -153.28,
        "deltagerr": 0.7,
        "formula": "C10H11N4O7P",
        "id": "cpd03704",
        "inchikey": "PHNGFPPXDJJADG-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "dIMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.94;1:17:13.98;1:20:1.32;1:21:6.26",
        "pkb": "1:6:-5.32;1:7:-4.48;1:9:0.51;1:17:-3.24",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ApppA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5',5'''-diadenosine triphosphate; 5'Ap3A; Adenosine 5'-triphosphate 5'-adenosine; Ap3A; ApppA; P1,P3-Bis(5'-adenosyl) triphosphate; P1,P3-bis(5'-adenosyl)triphosphate; adenosine 5'-(tetrahydrogen triphosphate), P''-5'-ester with adenosine; adenosine(5')triphospho(5')adenosine; bis(5'-adenosyl) triphosphate",
            "AraCyc: ADENOSINE5TRIPHOSPHO5ADENOSINE",
            "BiGG: apppa",
            "BrachyCyc: ADENOSINE5TRIPHOSPHO5ADENOSINE",
            "KEGG: C06197",
            "MetaCyc: ADENOSINE5TRIPHOSPHO5ADENOSINE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -657.7,
        "deltagerr": 6.08,
        "formula": "C20H24N10O16P3",
        "id": "cpd03705",
        "inchikey": "QCICUPZZLIQAPA-XPWFQUROSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 753.0,
        "name": "ApppA",
        "notes": [
            "GC"
        ],
        "pka": "1:22:1.65;1:26:0.89;1:30:3.33",
        "pkb": "1:6:-7.46;1:9:-1.05;1:15:5.23;1:44:-4.37;1:48:4.64",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UppppU",
        "abstract_compound": null,
        "aliases": [
            "Name: P1,P4-Bis(5'-uridyl) tetraphosphate; UppppU",
            "KEGG: C06198"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -915.03,
        "deltagerr": 2.61,
        "formula": "C18H22N4O23P4",
        "id": "cpd03706",
        "inchikey": "NMLMACJWHPHKGR-NCOIDOBVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 786.0,
        "name": "UppppU",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.54;1:10:9.40;1:20:2.79;1:24:0.59;1:28:1.73;1:32:3.39;1:42:13.14;1:45:10.00",
        "pkb": "1:9:-3.79;1:42:-3.79",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hordenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[2-(Dimethylamino)ethyl]phenol; Hordenine",
            "AlgaGEM: S_Hordenine_c",
            "AraGEM: S_Hordenine_c",
            "KEGG: C06199",
            "Maize_C4GEM: S_Hordenine_c",
            "iRS1563: M_C06199_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 3.56,
        "deltagerr": 1.48,
        "formula": "C10H16NO",
        "id": "cpd03707",
        "inchikey": "KUBCEEMXQZUPDQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Hordenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:10.31",
        "pkb": "1:7:-5.45;1:10:9.19",
        "smiles": "C[NH+](C)CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dihydroxyhept-2-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxyhept-2-1,7-dioate; 2,4-Dihydroxyhept-2-enedioate; 2,4-Dihydroxyhept-2-enedioic acid; 2,4-dihydroxyhept-2-enedioate",
            "BiGG: 24dhhed",
            "KEGG: C06201",
            "MetaCyc: CPD-15125",
            "TS_Athaliana: met311_c",
            "iMA945: 24dhh2ed"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -147.43,
        "deltagerr": 0.41,
        "formula": "C7H8O6",
        "id": "cpd03708",
        "inchikey": "APNIDHDQYISZAE-HYXAFXHYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "2,4-Dihydroxyhept-2-enedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.10;1:7:11.41;1:9:3.14;1:12:4.13",
        "pkb": "1:5:-2.93;1:7:-6.33",
        "smiles": "O=C([O-])CCC(O)/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SALICYLALDEHYDE",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxybenzaldehyde; 2-hydroxybenzaldehyde; Salicylaldehyde; o-Hydroxybenzaldehyde; salicylaldehyde",
            "KEGG: C06202",
            "MetaCyc: SALICYLALDEHYDE",
            "PlantCyc: SALICYLALDEHYDE",
            "PoplarCyc: SALICYLALDEHYDE",
            "TS_Athaliana: met312_c; met312_v; met312_x"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.02,
        "deltagerr": 0.67,
        "formula": "C7H6O2",
        "id": "cpd03709",
        "inchikey": "SMQUZDBALVYZAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Salicylaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.40",
        "pkb": "1:6:-5.99;1:8:-7.28",
        "smiles": "O=Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-O-Hydroxybenzylidenepyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate; (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate; tHBPA; trans-O-Hydroxybenzylidenepyruvate; trans-O-hydroxybenzylidenepyruvate; trans-o-Hydroxybenzylidenepyruvate",
            "KEGG: C06203",
            "MetaCyc: CPDN-385",
            "TS_Athaliana: met313_c; met313_v; met313_x",
            "iRS1563: M_C06203_c",
            "iRS1597: C06203_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.12,
        "deltagerr": 0.84,
        "formula": "C10H7O4",
        "id": "cpd03710",
        "inchikey": "HMXOGGUFCBUALL-AATRIKPKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "trans-O-Hydroxybenzylidenepyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.87;1:13:2.84",
        "pkb": "1:6:-6.44",
        "smiles": "O=C([O-])C(=O)/C=C/c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxychromene-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2H-chromene-2-carboxylate; 2-Hydroxychromene-2-carboxylate; 2-hydroxy-2H-chromene-2-carboxylate; 2-hydroxychromene-2-carboxylate; HCCA",
            "KEGG: C06204",
            "MetaCyc: CPDN-384",
            "TS_Athaliana: met314_c; met314_v; met314_x",
            "iRS1563: M_C06204_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.69,
        "deltagerr": 1.51,
        "formula": "C10H7O4",
        "id": "cpd03711",
        "inchikey": "LGYIZQLNYONEFJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "2-Hydroxychromene-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.85;1:14:10.65",
        "pkb": "1:10:-5.07;1:14:-5.38",
        "smiles": "O=C([O-])C1(O)C=Cc2ccccc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydronaphthalene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydronaphthalene-1,2-diol",
            "AlgaGEM: S_1_44_2_45_Dihydronaphthalene_45_1_44_2_45_diol_c",
            "KEGG: C06205",
            "TS_Athaliana: met315_c; met315_v; met315_x",
            "iRS1563: M_C06205_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.12,
        "deltagerr": 2.25,
        "formula": "C10H10O2",
        "id": "cpd03712",
        "inchikey": "QPUHWUSUBHNZCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "1,2-Dihydronaphthalene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.20;1:12:14.72",
        "pkb": "1:8:-3.51;1:12:-3.37",
        "smiles": "OC1C=Cc2ccccc2C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoyl phosphate",
            "AlgaGEM: S_Benzoyl_32_phosphate_c",
            "KEGG: C06206"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -206.12,
        "deltagerr": 0.67,
        "formula": "C7H5O5P",
        "id": "cpd03713",
        "inchikey": "SYLLWWIXOMLOPY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Benzoyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.19;1:12:6.23",
        "pkb": "1:6:-7.24",
        "smiles": "O=C(OP(=O)([O-])[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dihydroxyphenylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dihydroxyphenylacetate",
            "KEGG: C06207"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.51,
        "deltagerr": 1.03,
        "formula": "C8H7O4",
        "id": "cpd03714",
        "inchikey": "CROCAQYJJNCZQH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2,6-Dihydroxyphenylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.11;1:8:10.58;1:11:3.59",
        "pkb": "1:6:-5.72;1:8:-5.72",
        "smiles": "O=C([O-])Cc1c(O)cccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cchoxod",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-2-hydroxy-6-oxohepta-2,4-dienoate; 2-Hydroxy-6-keto-2,4-heptadienoate; 2-Hydroxy-6-oxo-hept-2,4-dienoate; cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate",
            "BiGG: cchoxod",
            "KEGG: C06210",
            "MetaCyc: 2H6OH2-4DIENOATE",
            "iJN746: cchoxod"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.6,
        "deltagerr": 0.61,
        "formula": "C7H7O4",
        "id": "cpd03715",
        "inchikey": "HVZGWILTESYJSP-MGLVMYNNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "2-Hydroxy-6-oxo-hept-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:11.80;1:7:3.45",
        "pkb": "1:5:-6.07;1:11:-5.32",
        "smiles": "CC(=O)/C=C\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylserotonin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylserotonin",
            "BiGG: nmthsrtn",
            "KEGG: C06212"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.36,
        "deltagerr": 1.6,
        "formula": "C11H15N2O",
        "id": "cpd03716",
        "inchikey": "ASUSBMNYRHGZIG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "N-Methylserotonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.22;1:10:9.45",
        "pkb": "1:10:-5.51;1:13:10.44",
        "smiles": "C[NH2+]CCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyltryptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-2-(3-indolyl)ethylamine; 2-(1H-indol-3-yl)-N-methylethanamine; N-Methylindoleethylamine; N-Methyltryptamine; N-methyltryptamine; Nomega-methyltryptamine",
            "KEGG: C06213",
            "MetaCyc: CPD-21514"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 200.6,
        "deltagerr": 1.47,
        "formula": "C11H15N2",
        "id": "cpd03717",
        "inchikey": "NCIKQJBVUNUXLW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "N-Methyltryptamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.17",
        "pkb": "1:12:10.31",
        "smiles": "C[NH2+]CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Celloheptaose",
        "abstract_compound": null,
        "aliases": [
            "Name: Celloheptaose; Maltoheptaose; maltoheptaose",
            "AraCyc: CPD0-1133",
            "BiGG: malthp",
            "BrachyCyc: CPD0-1133",
            "KEGG: C06216; G01455",
            "MetaCyc: CPD0-1133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1169.16,
        "deltagerr": 10.57,
        "formula": "C42H72O36",
        "id": "cpd03718",
        "inchikey": "BNABBHGYYMZMOA-QJBBZCPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1152.0,
        "name": "Celloheptaose",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.25;1:18:12.73;1:34:12.00;1:40:13.52;1:56:11.68;1:62:12.48;1:77:13.03;1:78:11.13",
        "pkb": "1:14:-3.95;1:18:-3.95;1:34:-3.95;1:40:-3.95;1:56:-3.95;1:62:-3.95;1:77:-3.94;1:78:-4.39",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)OC(O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cellohexaose",
        "abstract_compound": null,
        "aliases": [
            "Name: Cellohexaose; cellohexaose",
            "KEGG: C06217; G01967",
            "MetaCyc: CPD-13238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1008.36,
        "deltagerr": 7.79,
        "formula": "C36H62O31",
        "id": "cpd03719",
        "inchikey": "DJMVHSOAUQHPSN-VXDFXQCISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "Cellohexaose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.39;1:14:12.61;1:18:12.34;1:34:11.73;1:40:12.07;1:56:12.93;1:59:11.15;1:62:14.03",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:34:-3.95;1:40:-3.95;1:56:-3.94;1:59:-4.39;1:62:-3.95",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cellopentaose",
        "abstract_compound": null,
        "aliases": [
            "Name: Cellopentaose; cellopentaose",
            "BiGG: maltpt",
            "KEGG: C06218; G00546",
            "MetaCyc: CPD-13237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -849.88,
        "deltagerr": 6.29,
        "formula": "C30H52O26",
        "id": "cpd03720",
        "inchikey": "FJCUPROCOFFUSR-YIQJLYQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Cellopentaose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.26;1:14:12.81;1:18:11.79;1:30:13.75;1:34:12.47;1:40:12.16;1:55:13.27;1:56:11.17",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:30:-3.69;1:34:-3.95;1:40:-3.95;1:55:-3.94;1:56:-4.39",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cellotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol; Cellosaccharide; Cellotriose; beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucose; cellotriose",
            "BrachyCyc: CELLOTRIOSE",
            "KEGG: C06219; G00318",
            "MetaCyc: CELLOTRIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.91,
        "deltagerr": 0.97,
        "formula": "C18H32O16",
        "id": "cpd03721",
        "inchikey": "FYGDTMLNYKFZSV-ZWSAEMDYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Cellotriose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.91;1:14:11.96;1:18:12.41;1:22:14.33;1:25:12.86;1:30:13.30;1:33:13.83;1:34:11.22",
        "pkb": "1:9:-3.69;1:14:-3.95;1:18:-3.95;1:22:-3.68;1:25:-3.65;1:30:-3.69;1:33:-3.94;1:34:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sedoheptulose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-sedoheptulose 1-phosphate; Sedoheptulose 1-phosphate; altro-Heptulose 1-phosphate",
            "KEGG: C06222",
            "MetaCyc: CPD-21527"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -330.03,
        "deltagerr": 0.32,
        "formula": "C7H13O10P",
        "id": "cpd03722",
        "inchikey": "JPTRNFAYXMBCLJ-SHUUEZRQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Sedoheptulose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.78;1:9:14.96;1:10:14.01;1:11:16.63;1:12:12.12;1:13:13.01;1:16:1.18;1:18:6.21",
        "pkb": "1:9:-2.97;1:10:-3.52;1:11:-3.69;1:12:-3.99;1:13:-3.65",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxystyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxystyrene",
            "AlgaGEM: S_3_44_4_45_Dihydroxystyrene_c",
            "AraGEM: S_3_44_4_45_Dihydroxystyrene_c",
            "KEGG: C06224",
            "Maize_C4GEM: S_3_44_4_45_Dihydroxystyrene_c",
            "iRS1563: M_C06224_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.36,
        "deltagerr": 1.12,
        "formula": "C8H8O2",
        "id": "cpd03723",
        "inchikey": "FBTSUTGMWBDAAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "3,4-Dihydroxystyrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.30;1:8:12.72",
        "pkb": "1:7:-6.30;1:8:-6.27",
        "smiles": "C=Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferrich",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrichrome; ferrichrome",
            "BiGG: fecrm",
            "EcoCyc: CPD0-2241",
            "KEGG: C06228",
            "MetaCyc: CPD0-2241",
            "iAF1260: fecrm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H42FeN9O12",
        "id": "cpd03724",
        "inchikey": "GGUNGDGGXMHBMJ-OCIDDWSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.0,
        "name": "Ferrichrome",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.11;1:6:10.80;1:9:10.50;1:12:10.10;1:18:12.50;1:21:11.51",
        "pkb": "1:10:-3.26;1:14:-4.28",
        "smiles": "CC(=O)N1CCC[C@@H]2NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]3CCCN(C(C)=O)O[Fe](O1)ON(C(C)=O)CCC[C@H](NC2=O)C(=O)N3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fe3dcit",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(Cit)2; Fe(III)dicitrate; Iron(III)dicitrate; ferric dicitrate; ferric dicitrate complex; iron (III) dicitrate; iron dicitrate; iron(III) dicitrate",
            "BiGG: fe3dcit",
            "EcoCyc: FERRIC-CITRATE-COMPLEX",
            "KEGG: C06229",
            "MetaCyc: FERRIC-CITRATE-COMPLEX",
            "iAF1260: fe3dcit"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22FeO14",
        "id": "cpd03725",
        "inchikey": "ISOHCBXAFHMIHK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Fe(III)dicitrate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:4.67;1:9:5.39;1:11:3.05;1:13:13.92;2:8:4.67;2:9:5.39;2:11:3.05;2:13:13.92;3:1:5.46",
        "pkb": "1:13:-4.19;2:13:-4.19",
        "smiles": "OC1CC2(O)CC(O)O[Fe]34(O1)(OC(O)CC(O)(CC(O)O3)C(O)O4)OC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "feenter",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe-enterobactin; Fe-enterochlin",
            "BiGG: feenter",
            "KEGG: C06230",
            "iAF1260: feenter",
            "iMA945: feenter",
            "iMO1053-PAO1: feenter"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -205.26,
        "deltagerr": 4.27,
        "formula": "C30H27FeN3O15",
        "id": "cpd03726",
        "inchikey": "NGILTSZTOFYVBF-UVJOBNTFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 725.0,
        "name": "Fe-enterochlin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.91;1:8:7.82;1:12:11.44;1:23:16.51;1:40:8.30;1:43:8.78;1:46:11.92;1:48:12.39;2:1:5.46",
        "pkb": "1:8:-6.56;1:12:-6.33;1:40:-6.56;1:43:-6.56;1:46:-6.33;1:48:-6.33",
        "smiles": "O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O.[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ectoine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid; Ectoine; L-Ectoine; ectoine",
            "BiGG: ectoine",
            "EcoCyc: ECTOINE",
            "KEGG: C06231",
            "MetaCyc: ECTOINE",
            "iYO844: ectoine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.43,
        "deltagerr": 2.05,
        "formula": "C6H10N2O2",
        "id": "cpd03727",
        "inchikey": "WQXNXVUDBPYKBA-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Ectoine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.75",
        "pkb": "1:2:10.53",
        "smiles": "CC1=[NH+][C@H](C(=O)[O-])CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methyl-L-glutamate",
            "KEGG: C06234"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.32,
        "deltagerr": 0.39,
        "formula": "C6H10NO4",
        "id": "cpd03728",
        "inchikey": "KRKRAOXTGDJWNI-BKLSDQPFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "4-Methyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.35;1:10:2.01",
        "pkb": "1:9:9.53",
        "smiles": "CC(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylphosphonate",
            "AlgaGEM: S_Alkylphosphonate_c",
            "AraGEM: S_Alkylphosphonate_c",
            "KEGG: C06235",
            "Maize_C4GEM: S_Alkylphosphonate_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO4PR",
        "id": "cpd03729",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 97.0,
        "name": "Alkylphosphonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arabinose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabinose 1-phosphate",
            "KEGG: C06238"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -294.01,
        "deltagerr": 0.36,
        "formula": "C5H9O8P",
        "id": "cpd03730",
        "inchikey": "ILXHFXFPPZGENN-HWQSCIPKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "L-Arabinose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.22;1:10:12.26;1:13:14.82;1:14:13.41",
        "pkb": "1:8:-4.36;1:10:-3.96;1:13:-3.67;1:14:-3.53",
        "smiles": "O=P([O-])([O-])OC1OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Arabinose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Arabinose 1-phosphate; alpha-L-arabinose 1-phosphate",
            "KEGG: C06239",
            "MetaCyc: CPD-11650"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -294.01,
        "deltagerr": 0.36,
        "formula": "C5H9O8P",
        "id": "cpd03731",
        "inchikey": "ILXHFXFPPZGENN-KLVWXMOXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "alpha-L-Arabinose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.22;1:10:12.26;1:13:14.82;1:14:13.41",
        "pkb": "1:8:-4.36;1:10:-3.96;1:13:-3.67;1:14:-3.53",
        "smiles": "O=P([O-])([O-])O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uacmamu",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate; UDP-N-acetyl-D-mannosaminouronate; UDP-N-acetyl-D-mannosaminuronic acid; UDP-N-acetyl-alpha-D-mannosaminuronate",
            "BiGG: uacmamu",
            "KEGG: C06240",
            "iAF1260: uacmamu",
            "iJR904: uacmamu",
            "iMA945: uacmamu"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -575.74,
        "deltagerr": 1.39,
        "formula": "C17H22N3O18P2",
        "id": "cpd03732",
        "inchikey": "DZOGQXKQLXAPND-XHUKORKBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "UDP-N-acetyl-D-mannosaminouronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.77;1:10:9.70;1:20:2.95;1:24:1.72;1:30:12.05;1:31:19.44;1:36:13.38;1:39:3.61",
        "pkb": "1:9:-3.79;1:36:-3.72",
        "smiles": "CC(=O)N[C@@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylneuraminate 9-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylneuraminate 9-phosphate; N-acetyl-beta-neuraminate 9-phosphate; N-acetyl-beta-neuraminate-9-P; N-acetyl-beta-neuraminic acid 9-phosphate; N-acetylneuraminate-9-P; N-acetylneuraminate-9-phosphate; N-acetylneuraminic acid-9-phosphate",
            "BiGG: acnamp",
            "KEGG: C06241",
            "MetaCyc: N-ACETYL-NEURAMINATE-9P"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -362.36,
        "deltagerr": 0.65,
        "formula": "C11H17NO12P",
        "id": "cpd03733",
        "inchikey": "SQMNIXJSBCSNCI-PFQGKNLYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "N-Acetylneuraminate 9-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.68;1:9:13.26;1:11:14.73;1:14:11.11;1:16:14.15;1:19:2.99;1:24:1.47;1:25:6.62",
        "pkb": "1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.54",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ad",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetamide; acetamide",
            "BiGG: ad",
            "EcoCyc: ACETAMIDE",
            "JP_Creinhardtii_MSB: M_ad_c; M_ad_e",
            "KEGG: C06244",
            "MetaCyc: ACETAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.37,
        "deltagerr": 0.49,
        "formula": "C2H5NO",
        "id": "cpd03734",
        "inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Acetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.75",
        "pkb": "1:4:-1.40",
        "smiles": "CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ribose 1-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribose 1-diphosphate",
            "KEGG: C06248"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -562.28,
        "deltagerr": 1.19,
        "formula": "C5H10O10P2",
        "id": "cpd03735",
        "inchikey": "JMZCANZTMZRVOD-PYHARJCCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "D-Ribose 1-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.68;1:12:13.87;1:14:14.78;1:15:7.42;1:16:3.10",
        "pkb": "1:3:-4.38;1:12:-3.26;1:14:-2.98",
        "smiles": "O=P([O-])(O)OP(=O)([O-])OC1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kdo2lipid4L",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->4)-(3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->6)-2-deoxy-2-[[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino]-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[[(3R)-3-hydroxytetradecanoyl]amino]-1-O-phosphono-alpha-D-glucopyranose; (KDO)2-(lauroyl)-lipid IVA; (Kdo)2-(lauroyl)-lipid IVA; Lauroyl-KDO2-lipid IV(A); alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(lauroyl)-lipid IVA; lauroyl-(KDO)2-lipid IV (A); lauroyl-(Kdo)2-lipid IV (A)",
            "AraCyc: KDO2-LAUROYL-LIPID-IVA",
            "BiGG: kdo2lipid4L",
            "EcoCyc: KDO2-LAUROYL-LIPID-IVA",
            "KEGG: C06251",
            "MetaCyc: KDO2-LAUROYL-LIPID-IVA"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 264.62,
        "deltagerr": 5.84,
        "formula": "C96H170N2O38P2",
        "id": "cpd03736",
        "inchikey": "JVUUYJGQIVCMIU-ZODGSCPMSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2022.0,
        "name": "Lauroyl-KDO2-lipid IV(A)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.96;1:21:0.60;1:22:5.67;1:45:2.49;1:58:12.53;1:71:1.29;1:72:6.37;1:88:3.12",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxopentanoate; 2-Oxopentanoic acid; 2-Oxovalerate; 2-ketopentanoate; 2-ketovalerate; 2-oxopentanoate; 2-oxovalerate; a-ketovaleric acid; alpha-Ketovaleric acid; alpha-ketovalerate; alpha-ketovaleric acid",
            "EcoCyc: CPD-3618",
            "KEGG: C06255",
            "MetaCyc: CPD-3618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.06,
        "deltagerr": 1.04,
        "formula": "C5H7O3",
        "id": "cpd03737",
        "inchikey": "KDVFRMMRZOCFLS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "2-Oxovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.38",
        "pkb": "1:4:-9.66",
        "smiles": "CCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxy-D-xylulose; 1-deoxy-D-xylulose; 1-deoxy-xylulose",
            "BiGG: dxyl",
            "ChlamyCyc: CPD-1093",
            "EcoCyc: CPD-1093",
            "KEGG: C06257",
            "MetaCyc: CPD-1093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.62,
        "deltagerr": 0.23,
        "formula": "C5H10O4",
        "id": "cpd03738",
        "inchikey": "IGUZJYCAXLYZEE-RFZPGFLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "1-Deoxy-D-xylulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.69;1:6:18.72;1:7:14.06;1:8:12.32",
        "pkb": "1:1:-2.98;1:7:-3.56;1:8:-3.95;1:9:-7.93",
        "smiles": "CC(=O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paragloboside (beta 1->3)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramidetetrahexoside (beta 1->3); Ceramidetetrasaccharide (beta1->3); Gal-beta1->3GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer; Paragloboside (beta 1->3)",
            "KEGG: C06272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd03739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "Paragloboside (beta 1->3)",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.03;1:19:12.37;1:21:13.20;1:24:11.61;1:30:14.25;1:38:13.73;1:40:12.72",
        "pkb": "1:19:-3.95;1:21:-3.66;1:24:-3.95;1:30:-3.68;1:38:-3.69;1:40:-3.95;1:50:1.85",
        "smiles": "*C(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)/C=C\\CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paragloboside (beta 1->4)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramidetetrahexoside (beta 1->4); Ceramidetetrasaccharide (beta 1->4); Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer; Paragloboside (beta 1->4)",
            "KEGG: C06273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd03740",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "Paragloboside (beta 1->4)",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.04;1:16:12.37;1:18:13.20;1:28:11.61;1:33:14.25;1:37:13.73;1:40:12.72",
        "pkb": "1:16:-3.95;1:18:-3.66;1:28:-3.95;1:33:-3.68;1:37:-3.69;1:40:-3.95;1:50:1.85",
        "smiles": "*C(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)/C=C\\CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NeuGc-alpha2->8NeuGc2->3LacCer",
        "abstract_compound": null,
        "aliases": [
            "Name: NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer; NeuGc-alpha2->8NeuGc2->3LacCer",
            "KEGG: C06297"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H88N3O31R",
        "id": "cpd03741",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1263.0,
        "name": "NeuGc-alpha2->8NeuGc2->3LacCer",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.37;1:18:12.01;1:37:13.92;1:39:12.79;1:64:2.50;1:78:11.59;1:83:3.11",
        "pkb": "1:17:-3.96;1:37:-3.69;1:39:-3.95;1:49:1.75",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer",
        "abstract_compound": null,
        "aliases": [
            "Name: Ganglioside-GT3; NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer",
            "KEGG: C06299",
            "MetaCyc: Ganglioside-GT3"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H104N4O37R",
        "id": "cpd03742",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1521.0,
        "name": "NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.86;1:20:12.28;1:54:12.60;1:66:2.78;1:75:2.26;1:77:13.32;1:94:12.92;1:103:3.29",
        "pkb": "1:8:-3.96;1:20:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer",
        "abstract_compound": null,
        "aliases": [
            "Name: NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer; NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer",
            "KEGG: C06300"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H104N4O40R",
        "id": "cpd03743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1569.0,
        "name": "NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.91;1:20:12.50;1:54:11.48;1:66:2.74;1:75:2.23;1:77:11.88;1:94:12.19;1:103:3.26",
        "pkb": "1:8:-3.96;1:20:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)Gal-beta1->4Glc-beta1- >1'Cer; GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)Gal-beta1->4Glc-beta1->1'Cer; GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer",
            "KEGG: C06302"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H101N4O36R",
        "id": "cpd03744",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1466.0,
        "name": "GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.49;1:18:11.86;1:36:11.45;1:52:12.90;1:77:2.50;1:91:12.17;1:96:3.11",
        "pkb": "1:17:-3.96;1:52:-3.95;1:62:1.74",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Camphene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Camphene; (+)-Comphene; (+)-camphene; (1R,4S)-camphene",
            "KEGG: C06304",
            "MetaCyc: CPD-8767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd03745",
        "inchikey": "CRPUJAZIXJMDBK-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-Camphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1[C@H]2CC[C@H](C2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Camphene",
        "abstract_compound": null,
        "aliases": [
            "Name: Camphene; Comphene",
            "KEGG: C06076",
            "iRS1597: C06076_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd03746",
        "inchikey": "CRPUJAZIXJMDBK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Camphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C2CCC(C2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-alpha-Pinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-Pinene; (+)-alpha-pinene; (1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; (1R,5R)-alpha-pinene",
            "BiGG: appnn",
            "KEGG: C06306",
            "MetaCyc: CPD-8754",
            "PlantCyc: CPD-8754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd03747",
        "inchikey": "GRWFGVWFFZKLTI-RKDXNWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-alpha-Pinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]2C[C@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Pinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(1S,5S)-beta-pinene; (-)-beta-Pinene; (-)-beta-pinene; (1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane; (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane",
            "AraCyc: CPD-4891",
            "CornCyc: CPD-4891",
            "KEGG: C06307",
            "MaizeCyc: CPD-4891",
            "MetaCyc: CPD-4891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd03748",
        "inchikey": "WTARULDDTDQWMU-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "beta-Pinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@H]2C[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Pinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(1S,5S)-alpha-pinene; (-)-alpha-Pinene; (-)-alpha-pinene; (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene",
            "AraCyc: CPD-4892",
            "CornCyc: CPD-4892",
            "KEGG: C06308",
            "MaizeCyc: CPD-4892",
            "MetaCyc: CPD-4892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd03749",
        "inchikey": "GRWFGVWFFZKLTI-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "alpha-Pinene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2C[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-Hopanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-Hopanol; Diplopterol; Hopan-22-ol; diplopterol; hopan-22-ol",
            "BiGG: dpterol",
            "KEGG: C06309",
            "MetaCyc: HOPAN-22-OL",
            "PlantCyc: HOPAN-22-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.75,
        "deltagerr": 12.85,
        "formula": "C30H52O",
        "id": "cpd03750",
        "inchikey": "PNJBOAVCVAVRGR-UDCAXGDQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "22-Hopanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.48",
        "pkb": "1:31:-0.84",
        "smiles": "CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diploptene",
        "abstract_compound": null,
        "aliases": [
            "Name: 22(29)-Hopene; Diploptene; Hop-22(29)-ene; diploptene; hop-22(29)-ene",
            "BiGG: dptne",
            "KEGG: C06310",
            "MetaCyc: HOP-2229-ENE",
            "PlantCyc: HOP-2229-ENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.53,
        "deltagerr": 12.88,
        "formula": "C30H50",
        "id": "cpd03751",
        "inchikey": "HHXYJYBYNZMZKX-PYQRSULMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Diploptene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galt1p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactitol 1-phosphate; D-Galactitol 6-phosphate; Galactitol 1-phosphate; L-Galactitol 1-phosphate; L-Galactitol 6-phosphate; galactitol 1-phosphate; galactitol-1-phosphate",
            "BiGG: galt1p",
            "EcoCyc: GALACTITOL-1-PHOSPHATE",
            "KEGG: C06311",
            "MetaCyc: GALACTITOL-1-PHOSPHATE",
            "iAF1260: galt1p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -302.05,
        "deltagerr": 0.35,
        "formula": "C6H13O9P",
        "id": "cpd03752",
        "inchikey": "GACTWZZMVMUKNG-DPYQTVNSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Galactitol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.08;1:9:14.25;1:10:13.40;1:11:12.59;1:12:15.87;1:14:1.49;1:16:6.52",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.64;1:11:-3.64;1:12:-3.54",
        "smiles": "O=P([O-])([O-])OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Tagatose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Tagatose 6-phosphate; L-tagatofuranose 6-phosphate; L-tagatose 6-phosphate; L-tagatose-6-phosphate",
            "KEGG: C06312",
            "MetaCyc: L-TAGATOSE-6-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -431.67,
        "deltagerr": 1.31,
        "formula": "C6H11O9P",
        "id": "cpd03753",
        "inchikey": "BGWGXPAPYGQALX-KCDKBNATSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "L-Tagatose 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.99;1:10:10.28;1:11:12.73;1:13:14.68;1:15:1.22;1:16:6.25",
        "pkb": "1:2:-4.42;1:7:-3.69;1:10:-4.86;1:11:-4.03;1:13:-3.45",
        "smiles": "O=P([O-])([O-])OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone; 6-(L-erythro-1,2-dihydroxypropyl)-pterin; Biopterin; L-erythro-biopterin; biopterin",
            "KEGG: C06313",
            "MetaCyc: CPD-10819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.87,
        "deltagerr": 2.82,
        "formula": "C9H11N5O3",
        "id": "cpd03754",
        "inchikey": "LHQIJBMDNUYRAM-DZSWIPIPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Biopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.99;1:15:12.63;1:17:15.11",
        "pkb": "1:4:-0.66;1:5:-6.90;1:12:-5.43;1:15:-3.86;1:17:-3.15",
        "smiles": "C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LXA4",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate; (7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13- tetraenoic acid; (7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoic acid; 5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid; LXA4; Lipoxin A4; lipoxin A4",
            "KEGG: C06314",
            "MetaCyc: CPD66-51"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 205.78,
        "deltagerr": 1.62,
        "formula": "C20H31O5",
        "id": "cpd03755",
        "inchikey": "IXAQOQZEOGMIQS-SSQFXEBMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "LXA4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:15.16;1:14:4.48;1:21:17.80",
        "pkb": "1:4:-3.31;1:6:-3.17;1:21:-1.58",
        "smiles": "CCCCC[C@H](O)/C=C/C=C\\C=C\\C=C\\[C@@H](O)[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LXB4",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate; (6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid; 5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid; LXB4; Lipoxin B4; lipoxin B4",
            "KEGG: C06315",
            "MetaCyc: CPD66-56"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 205.78,
        "deltagerr": 1.62,
        "formula": "C20H31O5",
        "id": "cpd03756",
        "inchikey": "UXVRTOKOJOMENI-WLPVFMORSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "LXB4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:15.16;1:20:17.87;1:24:4.65",
        "pkb": "1:4:-3.31;1:6:-3.17;1:20:-1.55",
        "smiles": "CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\\C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ertascb-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-erythro-Ascorbate",
            "BiGG: ertascb__D",
            "iMM904: ertascb-D"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5O5",
        "id": "cpd03757",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "D-erythro-Ascorbate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Vanillyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-methoxy-benzenemethanol; 4-Hydroxy-3-methoxybenzenemethanol; 4-Hydroxy-3-methoxybenzyl alcohol; Vanillyl alcohol; vanillyl alcohol",
            "KEGG: C06317",
            "MetaCyc: VANILLYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.5,
        "deltagerr": 1.09,
        "formula": "C8H10O3",
        "id": "cpd03758",
        "inchikey": "ZENOXNGFMSCLLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Vanillyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.92;1:10:15.13",
        "pkb": "1:4:-4.89;1:7:-5.10;1:10:-2.82",
        "smiles": "COc1cc(CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terephthalate-1,2-cis-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-dihydroxy-1,4-dicarboxy-3,5-cyclohexadiene; (1R,2S)-dihydroxy-3,5-cyclohexadiene-1,4-dicarboxylic acid; (1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate; (1R,6S)-dihydroxycyclohexa-2,4-dicarboxylate; (1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate; (3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate; (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-; (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate; Cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate; Terephthalate-1,2-cis-dihydrodiol; cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate; cis-4,5-dihydroxycyclohexa-1(6),d-diene-1,4-dicarboxylate; terephthalate-1,2-cis-dihydrodiol",
            "KEGG: C06318",
            "MetaCyc: CPD-1943"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -161.55,
        "deltagerr": 1.8,
        "formula": "C8H6O6",
        "id": "cpd03759",
        "inchikey": "UKFMEOHAOCKDOL-YLWLKBPMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Terephthalate-1,2-cis-dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.49;1:7:14.38;1:11:3.81;1:13:3.04",
        "pkb": "1:5:-4.54;1:7:-3.58",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@](O)(C(=O)[O-])C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre6b",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 6B; Precorrin 6Y; precorrin-6B; precorrin-6y",
            "BiGG: pre6b",
            "KEGG: C06319",
            "MetaCyc: CPD-679",
            "RiceCyc: CPD-679",
            "iGT196: pre6b"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H49N4O16",
        "id": "cpd03760",
        "inchikey": "KIAIWUYRVXWYAI-VFRONJJUSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 889.0,
        "name": "Precorrin 6B",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.51;1:27:3.88;1:36:4.10;1:42:5.13;1:54:4.30;1:59:4.77;1:61:3.26;1:63:3.63",
        "pkb": "",
        "smiles": "C[C@@]12CC3=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]3)/C=C3\\N[C@@](C)([C@@H]4N=C(CC(=N1)C(CCC(=O)[O-])=C2CC(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre6a",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 6A; Precorrin 6X; precorrin-6A; precorrin-6x",
            "BiGG: pre6a",
            "KEGG: C06320",
            "MetaCyc: CPD-675",
            "RiceCyc: CPD-675",
            "iGT196: pre6a"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H47N4O16",
        "id": "cpd03761",
        "inchikey": "SOHWQLUTRKYCGZ-YBYDRZSWSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 887.0,
        "name": "Precorrin 6A",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.28;1:27:3.61;1:36:4.08;1:42:5.12;1:54:4.49;1:59:4.75;1:61:3.24;1:63:3.86",
        "pkb": "",
        "smiles": "CC12CC3=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]3)/C=C3\\N[C@@](C)(C4=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=N4)CC(=N1)C(CCC(=O)[O-])=C2CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bencisdiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,6S)-1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate; (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate; 1,2-cis-dihydroxybenzoate; 1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate; 1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid; 1,6-cis-dihydroxybenzoate; 1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate; 3,5-cyclohexadiene-1,2-diol-1-carboxylate; 3,5-cyclohexadiene-l,2-diol-1-carboxylate; cis-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate; cis-1,2-dihydroxybenzoate; cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate; cis-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acid; cis-1,6-dihydroxybenzoate; cis-1,6-dihydroxycyclohexa-3,5-diene-1-carboxylate",
            "BiGG: bz12diol",
            "KEGG: C06321",
            "MetaCyc: CPD-290",
            "iAbaylyiv4: 1-2-CIS-DI-OH-BENZOATE",
            "iJN746: bz12diol"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.0,
        "deltagerr": 2.37,
        "formula": "C7H7O4",
        "id": "cpd03762",
        "inchikey": "PUCYIVFXTPWJDD-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "cis-1,2-dihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.50;1:7:14.40;1:9:3.55",
        "pkb": "1:5:-4.54;1:7:-3.54",
        "smiles": "O=C([O-])[C@@]1(O)C=CC=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexa-1,5-dienecarbonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexa-1,5-diene-1-carbonyl-CoA; Cyclohexa-1,5-dienecarbonyl-CoA; S-1,5-Cyclohexadiene-1-carboxylate coenzymeA; cyclohex-1,5-diene-1-carbonyl-CoA; cyclohexa-1,5-diene-1-carbonyl-CoA; cyclohexa-1,5-diene-1-carbonyl-coenzymeA; cyclohexa-1,5-diene-1-carboxyl-CoA; cyclohexa-1,5-dienecarbonyl-CoA",
            "BiGG: ch15deccoa",
            "KEGG: C06322",
            "MetaCyc: CYCLOHEXA-15-DIENE-1-CARBONYL-COA",
            "iRS1563: M_C06322_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -373.41,
        "deltagerr": 2.51,
        "formula": "C28H38N7O17P3S",
        "id": "cpd03763",
        "inchikey": "IHXBZDHPKCDGKN-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 870.0,
        "name": "Cyclohexa-1,5-dienecarbonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Benzazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Benzazine; Benzo[c]pyridine; Isoquinoline; isoquinoline",
            "KEGG: C06323",
            "MetaCyc: ISOQUINOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.76,
        "deltagerr": 1.06,
        "formula": "C9H7N",
        "id": "cpd03764",
        "inchikey": "AWJUIBRHMBBTKR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "2-Benzazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:5.26",
        "smiles": "c1ccc2cnccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1(2H)-Isoquinolinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1(2H)-Isoquinolinone; Isocarbostyril; Isoquinolin-1(2H)-one; isoquinolin-2(1H)-one",
            "KEGG: C06324",
            "MetaCyc: ISOQUINOLIN-12H-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 1.15,
        "formula": "C9H7NO",
        "id": "cpd03765",
        "inchikey": "VDBNYAPERZTOOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "1(2H)-Isoquinolinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.78",
        "pkb": "1:10:-5.26",
        "smiles": "O=c1[nH]ccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinaldate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Quinolinecarboxylate; 2-Quinolinecarboxylic acid; Quinaldate; Quinaldic acid; Quinaldinic acid; quinaldate; quinoline-2-carboxylate; quinoline-2-carboxylic acid",
            "KEGG: C06325",
            "MetaCyc: QUINALDATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.17,
        "deltagerr": 1.05,
        "formula": "C10H6NO2",
        "id": "cpd03766",
        "inchikey": "LOAUVZALPPNFOQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Quinaldate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:1.10",
        "pkb": "1:3:5.22",
        "smiles": "O=C([O-])c1ccc2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate; (2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate",
            "KEGG: C06326",
            "MetaCyc: CPD-2022"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -154.15,
        "deltagerr": 1.02,
        "formula": "C8H14NO4",
        "id": "cpd03767",
        "inchikey": "AMDDRMIFTJHJGD-GDVGLLTNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.76;1:12:3.49",
        "pkb": "1:2:10.17",
        "smiles": "CCC[C@H]([NH2+]C(C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chelirubine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chelirubine; chelirubine",
            "KEGG: C06327",
            "MetaCyc: CPD-9893",
            "PlantCyc: CPD-9893"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 19.78,
        "deltagerr": 5.05,
        "formula": "C21H16NO5",
        "id": "cpd03768",
        "inchikey": "RNSBFHHWMMKJAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Chelirubine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.32;1:20:-5.13;1:21:-4.76;1:25:-5.98;1:27:-5.52",
        "smiles": "COc1cc2c(c3c[n+](C)c4c5cc6c(cc5ccc4c13)OCO6)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Chlorohydroxyquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-CHQ; 6-Chlorobenzene-1,2,4-triol; 6-Chlorohydroxyquinol; 6-chloro-1,2,4-trihydroxybenzene; 6-chlorohydroxyquinol",
            "KEGG: C06328",
            "MetaCyc: 6-CHQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.59,
        "deltagerr": 1.51,
        "formula": "C6H5ClO3",
        "id": "cpd03769",
        "inchikey": "GVZRJQSQNLOFNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "6-Chlorohydroxyquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.42;1:6:12.79;1:10:8.44",
        "pkb": "1:4:-6.98;1:6:-6.34;1:10:-5.93",
        "smiles": "Oc1cc(O)c(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloromaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloromaleylacetate; 2-chloromaleylacetate",
            "AlgaGEM: S_2_45_Chloromaleylacetate_c",
            "KEGG: C06329",
            "MetaCyc: 2-CHLOROMALEYLACETATE",
            "iRS1563: M_C06329_c",
            "iRS1597: C06329_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -174.96,
        "deltagerr": 0.84,
        "formula": "C6H3ClO5",
        "id": "cpd03770",
        "inchikey": "QOHGUQUQCPIROQ-DAFODLJHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "2-Chloromaleylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:15.34;1:9:3.56;1:11:1.83",
        "pkb": "1:4:-7.99",
        "smiles": "O=C([O-])CC(=O)/C=C(/Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoline-3,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyquinoline; 3-Hydroxy-1H-quinolin-4-one; 3-hydroxy-1H-quinolin-4-one; Quinoline-3,4-diol; quinolin-3,4-diol",
            "KEGG: C06330; C11503",
            "MetaCyc: 3-HYDROXY-1H-QUINOLIN-4-ONE; QUINOLIN-34-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.28,
        "deltagerr": 1.44,
        "formula": "C9H7NO2",
        "id": "cpd03771",
        "inchikey": "BHTNYVRPYQQOMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Quinoline-3,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.05;1:12:9.43",
        "pkb": "1:5:3.06;1:8:-5.05;1:12:-5.83",
        "smiles": "Oc1cnc2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylquinoline-3,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylquinoline-3,4-diol; 3-Hydroxy-2-methyl-1H-quinolin-4-one; 3-hydroxy-2-methyl-1H-quinolin-4-one",
            "KEGG: C06331; C11504",
            "MetaCyc: 3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.94,
        "deltagerr": 1.48,
        "formula": "C10H9NO2",
        "id": "cpd03772",
        "inchikey": "FSCXZVPPDJYLDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "2-Methylquinoline-3,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.27;1:12:9.88",
        "pkb": "1:5:3.57;1:8:-5.05;1:12:-5.79",
        "smiles": "Cc1nc2ccccc2c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acanth",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Acetylamino)-benzoic acid; 2-(acetylamino)-benzoate; N-Acetylanthranilate; N-Acetylanthranilic acid; N-acetylanthranilate; N-acetylanthranilic acid",
            "BiGG: acanth",
            "EcoCyc: N-ACETYLANTHRANILATE",
            "KEGG: C06332",
            "MetaCyc: N-ACETYLANTHRANILATE",
            "iAF1260: acanth"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -7.69,
        "deltagerr": 0.77,
        "formula": "C9H8NO3",
        "id": "cpd03773",
        "inchikey": "QSACCXVHEVWNMX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "N-Acetylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.16;1:8:3.56",
        "pkb": "1:13:-4.49",
        "smiles": "CC(=O)Nc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orthanilic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminobenzenesulfonate; 2-Aminobenzenesulfonic acid; 2-aminobenzenesulfonate; 2-aminobenzenesulfonic acid; Orthanilic acid; o-Aminobenzenesulfonic acid; orthanilate",
            "KEGG: C06333",
            "MetaCyc: 2-AMINOBENZENESULFONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.09,
        "deltagerr": 1.17,
        "formula": "C6H6NO3S",
        "id": "cpd03774",
        "inchikey": "ZMCHBSMFKQYNKA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Orthanilic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.89;1:8:-3.72",
        "pkb": "1:6:2.33",
        "smiles": "Nc1ccccc1S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metanilic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Aminobenzenesulfonate; 3-Aminobenzenesulfonic acid; Metanilic acid; m-Aminobenzenesulfonic acid",
            "KEGG: C06334"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.09,
        "deltagerr": 1.17,
        "formula": "C6H6NO3S",
        "id": "cpd03775",
        "inchikey": "ZAJAQTYSTDTMCU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Metanilic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-3.51",
        "pkb": "1:11:3.27",
        "smiles": "Nc1cccc(S(=O)(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfanilic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminobenzenesulfonate; 4-Aminobenzenesulfonic acid; 4-aminobenzenesulfonate; Sulfanilic acid; p-Aminobenzenesulfonic acid; p-amino benzene sulfonate; sulfanilate",
            "EcoCyc: CPD-10427",
            "KEGG: C06335",
            "MetaCyc: CPD-10427"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.09,
        "deltagerr": 1.17,
        "formula": "C6H6NO3S",
        "id": "cpd03776",
        "inchikey": "HVBSAKJJOYLTQU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Sulfanilic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-3.39",
        "pkb": "1:11:2.92",
        "smiles": "Nc1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Sulfocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxybenzenesulfonate; 2,3-dihydroxybenzenesulfonate; 3-Sulfocatechol; 3-sulfocatechol; 3SC",
            "KEGG: C06336",
            "MetaCyc: 3-SULFOCATECHOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -171.11,
        "deltagerr": 1.29,
        "formula": "C6H5O5S",
        "id": "cpd03777",
        "inchikey": "VZYDKJOUEPFKMW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "3-Sulfocatechol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.85;1:7:-2.75;1:12:9.20",
        "pkb": "1:6:-6.81;1:12:-6.37",
        "smiles": "O=S(=O)([O-])c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terephthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Benzenedicarboxylic acid; 1,4-bezenedicarboxylic acid; 1,4-dicarboxybenzene; Terephthalate; Terephthalic acid; p-phthalic acid; terephthalate; terephthalic acid",
            "EcoCyc: TEREPHTHALATE",
            "KEGG: C06337",
            "MetaCyc: TEREPHTHALATE",
            "PlantCyc: TEREPHTHALATE",
            "TS_Athaliana: met316_c; met316_m; met316_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -92.15,
        "deltagerr": 0.66,
        "formula": "C8H4O4",
        "id": "cpd03778",
        "inchikey": "KKEYFWRCBNTPAC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Terephthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.32;1:11:4.56",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Quinolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(1H)-Quinolinone; 2-Hydroxyquinoline; 2-Quinolinol; 2-Quinolone; 2-quinolone; Carbostyril; Quinolin-2(1H)-one; Quinolin-2-ol; alpha-quinolone; quinolin-2(1H)-one; quinolin-2-ol; quinolin-2-one",
            "KEGG: C06338; C06415",
            "MetaCyc: QUINOLIN-2-OL; QUINOLIN-21H-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 1.15,
        "formula": "C9H7NO",
        "id": "cpd03779",
        "inchikey": "LISFMEBWQUVKPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "2-Quinolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.89",
        "pkb": "1:3:1.83;1:11:-6.56",
        "smiles": "Oc1ccc2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,6-Trihydroxy-5,6-dihydroquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,6-Trihydroxy-5,6-dihydroquinoline; 2,5,6-trihydroxy-5,6-dihydroquinoline",
            "KEGG: C06339",
            "MetaCyc: 256-TRIHYDROXY-56-DIHYDROQUINOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.53,
        "deltagerr": 2.23,
        "formula": "C9H9NO3",
        "id": "cpd03780",
        "inchikey": "HPQLNKXDNOVXAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "2,5,6-Trihydroxy-5,6-dihydroquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.17;1:12:14.71;1:13:11.19",
        "pkb": "1:5:1.71;1:8:-3.60;1:12:-3.38;1:13:-7.07",
        "smiles": "Oc1ccc2c(n1)C=CC(O)C2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-Hydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-26-hydroxycholesterol; (25R)-cholest-5-ene-3beta,26-diol; 26-Hydroxycholesterol; 27-Hydroxycholesterol; 27-hydroxycholesterol; Cholest-5-ene-3beta,26-diol; Cholest-5-ene-3beta,27-diol; cholest-5-ene-3beta,26-diol; cholest-5-ene-3beta,27-diol",
            "BiGG: xol27oh",
            "KEGG: C15610",
            "MetaCyc: CPD-7287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.66,
        "deltagerr": 6.9,
        "formula": "C27H46O2",
        "id": "cpd03781",
        "inchikey": "FYHRJWMENCALJY-YSQMORBQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "26-Hydroxycholesterol",
        "notes": [
            "GC"
        ],
        "pka": "1:25:18.20;1:29:17.42",
        "pkb": "1:25:-1.23;1:29:-1.90",
        "smiles": "C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,27-Dihydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-7alpha,26-dihydroxycholesterol; (25R)-7alpha,27-dihydroxycholesterol; (25R)-cholest-5-ene-3beta,7alpha,26-triol; (25R)-cholest-5-ene-3beta,7alpha,27-triol; 7-alpha,27-dihydroxycholesterol; 7alpha,27-Dihydroxycholesterol; Cholest-5-ene-3beta,7alpha,26-triol; Cholest-5-ene-3beta,7alpha,27-triol; cholest-5-ene-3beta,7alpha,27-triol",
            "BiGG: xoltri27",
            "KEGG: C06341",
            "MetaCyc: 7-ALPHA27-DIHYDROXYCHOLESTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.5,
        "deltagerr": 6.86,
        "formula": "C27H46O3",
        "id": "cpd03782",
        "inchikey": "RXMHNAKZMGJANZ-GNENNHQYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "7alpha,27-Dihydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:17.42;1:30:19.20",
        "pkb": "1:25:-1.37;1:29:-1.95;1:30:-0.78",
        "smiles": "C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinolin-2,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxyquinolin-2(1H)-one; Quinolin-2,8-diol; quinolin-2,8-diol",
            "KEGG: C06342",
            "MetaCyc: CPD-15134; QUINOLIN-28-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.27,
        "deltagerr": 1.44,
        "formula": "C9H7NO2",
        "id": "cpd03783",
        "inchikey": "ZXZKYYHTWHJHFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Quinolin-2,8-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.17;1:12:13.07",
        "pkb": "1:4:2.09;1:8:-5.16;1:12:-6.51",
        "smiles": "Oc1ccc2cccc(O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinolin-4-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyquinoline; Quinolin-4-ol; quinolin-4-ol",
            "KEGG: C06343",
            "MetaCyc: QUINOLIN-4-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 1.15,
        "formula": "C9H7NO",
        "id": "cpd03784",
        "inchikey": "PMZDQRJGMBOQBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Quinolin-4-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.63",
        "pkb": "1:3:2.76;1:10:-4.24",
        "smiles": "Oc1ccnc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-quinolin-2,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-quinolin-2,8-diol",
            "KEGG: C06344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.93,
        "deltagerr": 1.48,
        "formula": "C10H9NO2",
        "id": "cpd03785",
        "inchikey": "GODHBZSNKYNBID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "3-Methyl-quinolin-2,8-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.27;1:12:13.52",
        "pkb": "1:4:2.60;1:8:-5.15;1:12:-6.48",
        "smiles": "Cc1cc2cccc(O)c2nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-quinolin-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-methylquinoline; 3-Methyl-quinolin-2-ol; 3-methyl-2-oxo-1,2-dihydroquinoline; 3-methyl-2-quinolinone; 3-methylcarbostyril; 3-methylhydroquinolin-2-one; 3-methylquinolin-2-ol",
            "KEGG: C06345",
            "MetaCyc: CPD-14743; CPD-963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.18,
        "deltagerr": 1.18,
        "formula": "C10H9NO",
        "id": "cpd03786",
        "inchikey": "POYSUXIHCXBJPN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "3-Methyl-quinolin-2-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.33",
        "pkb": "1:5:2.30;1:12:-6.54",
        "smiles": "Cc1cc2ccccc2nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norcoclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-Norcoclaurine; (S)-norcoclaurine; 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol; 6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline; 6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline; Higenamine; Norcoclaurine",
            "CornCyc: S-NORCOCLAURINE",
            "KEGG: C06346",
            "MetaCyc: S-NORCOCLAURINE",
            "PlantCyc: S-NORCOCLAURINE",
            "PoplarCyc: S-NORCOCLAURINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 95.69,
        "deltagerr": 2.95,
        "formula": "C16H18NO3",
        "id": "cpd03787",
        "inchikey": "WZRCQWQRFZITDX-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Norcoclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.31;1:16:12.83;1:20:8.56",
        "pkb": "1:6:9.47;1:13:-6.27;1:16:-6.29;1:20:-5.45",
        "smiles": "Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Norcoclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Demethylcoclaurine; (R)-Norcoclaurine; (R)-norcoclaurine; 6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline; 6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline",
            "KEGG: C06347",
            "MetaCyc: R-NORCOCLAURINE",
            "PlantCyc: R-NORCOCLAURINE",
            "PoplarCyc: R-NORCOCLAURINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 95.69,
        "deltagerr": 2.95,
        "formula": "C16H18NO3",
        "id": "cpd03788",
        "inchikey": "WZRCQWQRFZITDX-CQSZACIVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "(R)-Norcoclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.31;1:16:12.83;1:20:8.56",
        "pkb": "1:6:9.47;1:13:-6.27;1:16:-6.29;1:20:-5.45",
        "smiles": "Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coclaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium; (R,S)-Coclaurine; (S)-coclaurine; 6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline; 6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline; Coclaurine; dl-Coclaurine",
            "AraCyc: S-COCLAURINE",
            "BrachyCyc: S-COCLAURINE",
            "ChlamyCyc: S-COCLAURINE",
            "KEGG: C06348",
            "MetaCyc: S-COCLAURINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.01,
        "deltagerr": 2.69,
        "formula": "C17H20NO3",
        "id": "cpd03789",
        "inchikey": "LVVKXRQZSRUVPY-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Coclaurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.89;1:21:10.49",
        "pkb": "1:6:8.66;1:13:-5.08;1:16:-5.17;1:21:-5.45",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Machiline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7- isoquinolinol; (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol; (R)-Coclaurine; (R)-coclaurine; 6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline; 6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline; Machiline",
            "KEGG: C06349",
            "MetaCyc: R-COCLAURINE",
            "PlantCyc: R-COCLAURINE",
            "PoplarCyc: R-COCLAURINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.01,
        "deltagerr": 2.69,
        "formula": "C17H20NO3",
        "id": "cpd03790",
        "inchikey": "LVVKXRQZSRUVPY-OAHLLOKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Machiline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.89;1:21:10.49",
        "pkb": "1:6:8.66;1:13:-5.08;1:16:-5.17;1:21:-5.45",
        "smiles": "COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norlaudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-Norlaudanosoline; Norlaudanosoline; Tetrahydropapaveroline",
            "KEGG: C06350"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 46.45,
        "deltagerr": 3.27,
        "formula": "C16H18NO4",
        "id": "cpd03791",
        "inchikey": "ABXZOXDTHTTZJW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Norlaudanosoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.56;1:16:8.48;1:20:9.83;1:21:13.16",
        "pkb": "1:6:9.24;1:13:-6.27;1:16:-6.29;1:20:-6.29;1:21:-6.26",
        "smiles": "Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Norlaudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Norlaudanosoline; (R)-Tetrahydropapaveroline; (R)-norlaudanosoline; (R)-tetrahydropapaveroline",
            "KEGG: C06351",
            "MetaCyc: CPD-21515"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 46.45,
        "deltagerr": 3.27,
        "formula": "C16H18NO4",
        "id": "cpd03792",
        "inchikey": "ABXZOXDTHTTZJW-GFCCVEGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "(R)-Norlaudanosoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.56;1:16:8.48;1:20:9.83;1:21:13.16",
        "pkb": "1:6:9.24;1:13:-6.27;1:16:-6.29;1:20:-6.29;1:21:-6.26",
        "smiles": "Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-Methyl-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-4-O-Methyl-myo-inositol; 1D-4-O-methyl-myo-inositol; 4-O-Methyl-myo-inositol; 4-O-methyl-myo-inositol; 4-methyl-myo-inositol; D-ononitol; ononitol",
            "AraCyc: 4-METHYL-MYO-INOSITOL",
            "BrachyCyc: 4-METHYL-MYO-INOSITOL",
            "CornCyc: 4-METHYL-MYO-INOSITOL",
            "KEGG: C06352",
            "MetaCyc: 4-METHYL-MYO-INOSITOL; CPD-13141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.19,
        "deltagerr": 1.81,
        "formula": "C7H14O6",
        "id": "cpd03793",
        "inchikey": "DSCFFEYYQKSRSV-GESKJZQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "4-O-Methyl-myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:13:15.37",
        "pkb": "1:4:-4.16;1:6:-3.65;1:8:-3.65;1:11:-3.65;1:12:-3.65;1:13:-3.65",
        "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-Methyl-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-6-O-Methyl-myo-inositol; 6-O-Methyl-myo-inositol",
            "KEGG: C06353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.31,
        "deltagerr": 1.5,
        "formula": "C7H14O6",
        "id": "cpd03794",
        "inchikey": "DSCFFEYYQKSRSV-HYBKHIPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "6-O-Methyl-myo-inositol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.56;1:6:13.00;1:8:15.37;1:11:12.36;1:12:13.72",
        "pkb": "1:4:-3.65;1:6:-3.65;1:8:-3.65;1:10:-4.16;1:11:-3.65;1:12:-3.65",
        "smiles": "CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzophenone; Diphenyl ketone",
            "KEGG: C06354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.97,
        "deltagerr": 1.24,
        "formula": "C13H10O",
        "id": "cpd03795",
        "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Benzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.46",
        "smiles": "O=C(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3',4,6-Tetrahydroxybenzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3',4,6-Tetrahydroxybenzophenone; 2,3',4,6-tetrahydroxybenzophenone",
            "KEGG: C06355",
            "MetaCyc: 2346-TETRAHYDROXYBENZOPHENONE",
            "PlantCyc: 2346-TETRAHYDROXYBENZOPHENONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.29,
        "deltagerr": 3.41,
        "formula": "C13H9O5",
        "id": "cpd03796",
        "inchikey": "QWRYPHZJTWQLFX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "2,3',4,6-Tetrahydroxybenzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.13;1:10:6.96;1:16:9.66;1:18:8.88",
        "pkb": "1:6:-7.75;1:8:-6.62;1:10:-6.62;1:16:-6.33;1:18:-6.00",
        "smiles": "O=C(c1cccc(O)c1)c1c([O-])cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Trihydroxybenzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Trihydroxybenzophenone; 2,4,6-trihydroxybenzophenone; 2-phenyl-2',4',6'-trihydroxyacetophenone; Phenyl(2,4,6-trihydroxyphenyl)-methanone; phenyl(2,4,6-trihydroxyphenyl)-methanone; phlorobenzophenone",
            "KEGG: C06356",
            "MetaCyc: CPD-6881",
            "PlantCyc: CPD-6881",
            "TS_Athaliana: met591_c; met591_p; met591_r; met591_v; met591_x"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -32.03,
        "deltagerr": 3.04,
        "formula": "C13H9O4",
        "id": "cpd03797",
        "inchikey": "CPEXFJVZFNYXGU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "2,4,6-Trihydroxybenzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.21;1:10:6.97;1:16:9.59",
        "pkb": "1:6:-7.74;1:8:-6.62;1:10:-6.62;1:16:-6.33",
        "smiles": "O=C(c1ccccc1)c1c([O-])cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl cinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl cinnamate; alkyl cinnamate",
            "KEGG: C06357",
            "MetaCyc: ALKYL-CINNAMATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7O2R",
        "id": "cpd03798",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Alkyl cinnamate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-6.49",
        "smiles": "*OC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl cinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phenyl-2-propenoic acid methyl; Methyl cinnamate; methylcinnamate",
            "KEGG: C06358",
            "MetaCyc: CPD-6421",
            "PlantCyc: CPD-6421",
            "PoplarCyc: CPD-6421",
            "SoyCyc: CPD-6421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.9,
        "deltagerr": 0.88,
        "formula": "C10H10O2",
        "id": "cpd03799",
        "inchikey": "CCRCUPLGCSFEDV-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Methyl cinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.80",
        "smiles": "COC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl cinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phenylpropenoic acid ethyl; Ethyl cinnamate",
            "KEGG: C06359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.06,
        "deltagerr": 0.9,
        "formula": "C11H12O2",
        "id": "cpd03800",
        "inchikey": "KBEBGUQPQBELIU-CMDGGOBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Ethyl cinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-6.81",
        "smiles": "CCOC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propyl cinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phenylpropenoic acid propyl ester; Propyl cinnamate",
            "KEGG: C06360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.22,
        "deltagerr": 0.92,
        "formula": "C12H14O2",
        "id": "cpd03801",
        "inchikey": "OLLPXZHNCXACMM-CMDGGOBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Propyl cinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.81",
        "smiles": "CCCOC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hspmd",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6,11-triazaundecane; Homospermidine; N-(4-aminobutyl)-1,4-butanediamine; bis(4-aminobutyl)amine; homospermidine; sym-Homospermidine; sym-homospermidine",
            "BiGG: hspmd",
            "KEGG: C06366",
            "MetaCyc: CPD-1821",
            "PlantCyc: CPD-1821",
            "iAF692: hspmd"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 229.66,
        "deltagerr": 1.52,
        "formula": "C8H24N3",
        "id": "cpd03802",
        "inchikey": "UODZHRGDSPLRMD-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Homospermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:10.94;1:10:10.36;1:11:9.83",
        "smiles": "[NH3+]CCCC[NH2+]CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1cxvcxp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Carboxyvinyl carboxyphosphonate; 1-carboxyvinyl carboxyphosphonate; CPEP; Carboxyphosphonoenolpyruvate; carboxyphosphonoenolpyruvate",
            "AraCyc: 1-CARBOXYVINYL-CARBOXYPHOSPHONATE",
            "ChlamyCyc: 1-CARBOXYVINYL-CARBOXYPHOSPHONATE",
            "KEGG: C06367",
            "MetaCyc: 1-CARBOXYVINYL-CARBOXYPHOSPHONATE",
            "PoplarCyc: 1-CARBOXYVINYL-CARBOXYPHOSPHONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -353.18,
        "deltagerr": 0.61,
        "formula": "C4H2O7P",
        "id": "cpd03803",
        "inchikey": "LPUFGTSGSICQBX-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Carboxyphosphonoenolpyruvate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-0.93;1:9:3.71;1:10:2.95",
        "pkb": "",
        "smiles": "C=C(OP(=O)([O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hhpp",
        "abstract_compound": null,
        "aliases": [
            "Name: (Hydroxyphosphinyl)pyruvate; (hydroxyphosphinyl)pyruvate; 3-(Hydrohydroxyphosphoryl)pyruvate; 3-(hydrohydroxyphosphoryl)pyruvate; 3-(hydroxyphosphinoyl)pyruvate; 3-[hydroxy(oxido)phosphoranyl]pyruvic acid; 3-hydrohydroxyphosphorylpyruvate; PPA; phosphinopyruvate",
            "AraCyc: 3-HYDROHYDROXYPHOSPHORYLPYRUVATE",
            "ChlamyCyc: 3-HYDROHYDROXYPHOSPHORYLPYRUVATE",
            "KEGG: C06368",
            "MetaCyc: 3-HYDROHYDROXYPHOSPHORYLPYRUVATE",
            "PoplarCyc: 3-HYDROHYDROXYPHOSPHORYLPYRUVATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3O5P",
        "id": "cpd03804",
        "inchikey": "VHAFWRWGHGSZDL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(Hydroxyphosphinyl)pyruvate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:2.03;1:4:19.41;1:9:3.26",
        "pkb": "1:7:-9.91",
        "smiles": "O=C([O-])C(=O)C[PH](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2doxg6p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-D-glucose 6-phosphate; 2-deoxy-D-glucose 6-phosphate",
            "BiGG: 2doxg6p",
            "EcoCyc: 2-DEOXY-D-GLUCOSE-6-PHOSPHATE",
            "KEGG: C06369",
            "MetaCyc: 2-DEOXY-D-GLUCOSE-6-PHOSPHATE",
            "iMM904: 2doxg6p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -272.85,
        "deltagerr": 0.36,
        "formula": "C6H11O8P",
        "id": "cpd03805",
        "inchikey": "UQJFZAAGZAYVKZ-CERMHHMHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "2-Deoxy-D-glucose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.18;1:12:14.96;1:13:12.30;1:14:1.22;1:15:6.25",
        "pkb": "1:7:-4.37;1:9:-3.61;1:12:-3.25;1:13:-3.95",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucuronoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucuronoside",
            "KEGG: C06370"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O7R",
        "id": "cpd03806",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "alpha-D-Glucuronoside",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.81;1:7:13.29;1:8:2.84;1:12:14.77;1:13:12.27",
        "pkb": "1:2:-4.89;1:7:-3.73;1:11:-4.09;1:12:-3.69;1:13:-3.92",
        "smiles": "*O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lacto-N-tetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: Gal-beta-(1,3)-GlcNAc-beta-(1,3)-Gal-beta-(1,4)-Glc; LNT; Lacto-N-tetraose; Lc4; beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc; lacto-N-tetraose; r-Lactotetraose-HSA",
            "KEGG: C06371; G00395",
            "MetaCyc: CPD-16473; GAL-GLCNAC-GAL-GLC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -250.84,
        "deltagerr": 1.44,
        "formula": "C26H45NO21",
        "id": "cpd03807",
        "inchikey": "AXQLFFDZXPOFPO-FSGZUBPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.0,
        "name": "Lacto-N-tetraose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.78;1:17:12.17;1:19:14.47;1:28:12.53;1:33:13.88;1:39:13.33;1:42:12.91;1:43:11.16",
        "pkb": "1:17:-3.95;1:19:-3.66;1:28:-3.95;1:33:-3.68;1:39:-3.69;1:42:-3.94;1:43:-4.39",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lacto-N-biose",
        "abstract_compound": null,
        "aliases": [
            "Name: BETA-D-GAL-1-3-D-GLCNAC; Lacto-N-biose; beta-D-Gal-(1->3)-D-GlcNAc; beta-D-Gal-1-3-D-GlcNAc; beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-glucosamine; beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine; lacto-N-biose",
            "KEGG: C06372; G00284",
            "MetaCyc: BETA-D-GAL-1-3-D-GLCNAC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.75,
        "deltagerr": 0.75,
        "formula": "C14H25NO11",
        "id": "cpd03808",
        "inchikey": "HMQPEDMEOBLSQB-RPHKZZMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Lacto-N-biose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.77;1:9:13.18;1:11:11.49;1:17:12.21;1:18:14.73;1:21:14.29;1:22:13.60;1:23:15.20",
        "pkb": "1:9:-3.64;1:11:-4.23;1:17:-3.95;1:18:-2.98;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Gal-(1->4)-D-Glc",
        "abstract_compound": null,
        "aliases": [
            "BiGG: lcts"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O11",
        "id": "cpd03809",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "beta-D-Gal-(1->4)-D-Glc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phthalylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phthalyl (N substituted) amide; Phthalylamide",
            "KEGG: C06374"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H5NO3R",
        "id": "cpd03810",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Phthalylamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.89;1:11:3.70",
        "pkb": "1:8:-4.16",
        "smiles": "*NC(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Substituted amine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amine; Substituted amine; a substituted amine; substituted-amine",
            "BiGG: nh3; nh4",
            "KEGG: C00706; C06375",
            "MetaCyc: SUBSTITUTED-AMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd03811",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Substituted amine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosamine 6-phosphate; N-acetyl-D-galactosamine 6-phosphate; N-acetyl-D-galactosamine-6-phosphate",
            "BiGG: acgal6p",
            "KEGG: C06376",
            "MetaCyc: N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -277.82,
        "deltagerr": 0.52,
        "formula": "C8H14NO9P",
        "id": "cpd03812",
        "inchikey": "BRGMHAYQAZFZDJ-KEWYIRBNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetyl-D-galactosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.83;1:6:14.48;1:8:11.62;1:10:13.50;1:14:1.22;1:15:6.25",
        "pkb": "1:6:-3.52;1:7:-4.53;1:8:-4.23;1:10:-3.64;1:19:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-GALACTOSAMINE-6-PHOSPHATE; D-Galactosamine 6-phosphate; D-galactosamine-6-phosphate",
            "BiGG: galam6p",
            "KEGG: C06377",
            "MetaCyc: D-GALACTOSAMINE-6-PHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.22,
        "deltagerr": 0.43,
        "formula": "C6H13NO8P",
        "id": "cpd03813",
        "inchikey": "XHMJOUIAFHJHBW-GASJEMHNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "D-Galactosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.24;1:11:12.98;1:14:14.46;1:15:11.73",
        "pkb": "1:9:-6.13;1:11:-3.63;1:14:-3.51;1:15:-4.22;1:16:8.23",
        "smiles": "[NH3+][C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-ACYL-D-GLUTAMATE; N-Acyl-D-glutamate; an N-acyl-D-glutamate",
            "KEGG: C06379",
            "MetaCyc: N-ACYL-D-GLUTAMATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6NO5R",
        "id": "cpd03814",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "N-Acyl-D-glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.71;1:7:2.87;1:12:3.64",
        "pkb": "1:10:1.78",
        "smiles": "*C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-D-aspartate",
            "KEGG: C06380"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4NO5R",
        "id": "cpd03815",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "N-Acyl-D-aspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.65;1:7:2.92;1:9:4.73",
        "pkb": "1:12:1.85",
        "smiles": "*C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylenediurea",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylenediurea; methylenediurea",
            "KEGG: C06381",
            "MetaCyc: METHYLENEDIUREA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.15,
        "deltagerr": 1.6,
        "formula": "C3H8N4O2",
        "id": "cpd03816",
        "inchikey": "KQVLODRFGIKJHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Methylenediurea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.33;1:6:14.70",
        "pkb": "1:4:-2.61;1:9:-3.52",
        "smiles": "NC(=O)NCNC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Carboxyaminomethyl)urea",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Carboxyaminomethyl)urea; N-(carboxyaminomethyl)urea",
            "KEGG: C06382",
            "MetaCyc: CPD-14173"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.21,
        "deltagerr": 1.36,
        "formula": "C3H6N3O3",
        "id": "cpd03817",
        "inchikey": "HEQOQFYJHRGZCD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "N-(Carboxyaminomethyl)urea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.55;1:8:3.77",
        "pkb": "1:4:-2.91",
        "smiles": "NC(=O)NCNC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Aminomethyl)urea",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Aminomethyl)urea; N-(aminomethyl)urea",
            "KEGG: C06383",
            "MetaCyc: CPD-14174"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 38.44,
        "deltagerr": 0.93,
        "formula": "C2H8N3O",
        "id": "cpd03818",
        "inchikey": "CKLDBLDTILPFHV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "N-(Aminomethyl)urea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.14",
        "pkb": "1:5:-3.37;1:6:8.07",
        "smiles": "NC(=O)NC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Hydroxymethyl)urea",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Hydroxymethyl)urea; N-(hydroxymethyl)urea",
            "KEGG: C06384",
            "MetaCyc: N-HYDROXYMETHYLUREA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.82,
        "deltagerr": 0.84,
        "formula": "C2H6N2O2",
        "id": "cpd03819",
        "inchikey": "VGGLHLAESQEWCR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "N-(Hydroxymethyl)urea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.97;1:6:14.07",
        "pkb": "1:5:-3.34;1:6:-3.01",
        "smiles": "NC(=O)NCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethylenetriurea",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethylenetriurea",
            "KEGG: C06385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.45,
        "deltagerr": 2.49,
        "formula": "C5H12N6O3",
        "id": "cpd03820",
        "inchikey": "OKNSZPQWMKXIEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Dimethylenetriurea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.92;1:3:14.76;1:7:14.36",
        "pkb": "1:12:-3.21;1:14:-2.61",
        "smiles": "NC(=O)NCNC(=O)NCNC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethylenetetraurea",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimethylenetetraurea",
            "KEGG: C06386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.75,
        "deltagerr": 3.57,
        "formula": "C7H16N8O4",
        "id": "cpd03821",
        "inchikey": "NORSOBXRJTUXCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Trimethylenetetraurea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.66;1:7:14.75;1:8:14.06;1:16:14.37",
        "pkb": "",
        "smiles": "NC(=O)NCNC(=O)NCNC(=O)NCNC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorobenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorobenzoyl-CoA; 4-chlorobenzoyl-coA",
            "KEGG: C06387",
            "MetaCyc: CPD-1776",
            "PlantCyc: CPD-1776"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -402.58,
        "deltagerr": 1.96,
        "formula": "C28H35ClN7O17P3S",
        "id": "cpd03822",
        "inchikey": "DEPSOKCZMQPCBI-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.0,
        "name": "4-Chlorobenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aryl-2-methylmalonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aryl-2-methylmalonate; 2-aryl-2-methylmalonate",
            "KEGG: C06388",
            "MetaCyc: 2-ARYL-2-METHYLMALONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3O4R",
        "id": "cpd03823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "2-Aryl-2-methylmalonate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.43;1:6:5.64",
        "pkb": "",
        "smiles": "*C(C)(C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Arylpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Arylpropionate; 2-arylpropanoate; 2-arylpropionate",
            "KEGG: C06389",
            "MetaCyc: 2-ARYLPROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O2R",
        "id": "cpd03824",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "2-Arylpropionate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.38",
        "pkb": "",
        "smiles": "*C(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-alpha-Hydroxypregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-alpha-Hydroxypregnenolone; 16alpha-Hydroxypregnenolone",
            "KEGG: C06390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.39,
        "deltagerr": 6.83,
        "formula": "C21H32O3",
        "id": "cpd03825",
        "inchikey": "ZAKJZPQDUPCXSD-WQQCJBPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "16-alpha-Hydroxypregnenolone",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.75;1:21:19.42;1:24:18.20",
        "pkb": "1:18:-2.91;1:22:-7.40;1:24:-1.40",
        "smiles": "CC(=O)[C@H]1[C@H](O)CC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Algestone",
        "abstract_compound": null,
        "aliases": [
            "Name: Algestone",
            "KEGG: C06391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.55,
        "deltagerr": 6.83,
        "formula": "C21H30O4",
        "id": "cpd03826",
        "inchikey": "CXDWHYOBSJTRJU-SRWWVFQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Algestone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.80;1:23:18.20;1:24:11.85;1:25:14.60",
        "pkb": "1:20:-4.82;1:22:-8.01;1:24:-4.18;1:25:-3.32",
        "smiles": "CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16,17-Didehydropregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16,17-Didehydropregnenolone",
            "KEGG: C06392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.96,
        "deltagerr": 6.83,
        "formula": "C21H30O2",
        "id": "cpd03827",
        "inchikey": "YLFRRPUBVUAHSR-LXQXBXIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "16,17-Didehydropregnenolone",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.20;1:22:19.66",
        "pkb": "1:21:-1.40;1:23:-4.92",
        "smiles": "CC(=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dappa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Diaminopropanoate; 2,3-Diaminopropanoic acid; 2,3-Diaminopropionate; 2,3-Diaminopropionic acid; 2,3-diaminopropanoate; 2,3-diaminopropanoic acid; 2,3-diaminopropionate; 2,3-diaminopropionic acid",
            "BiGG: 23dappa",
            "EcoCyc: CPD-1782",
            "KEGG: C06393",
            "MetaCyc: CPD-1782",
            "iAF1260: 23dappa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.61,
        "deltagerr": 0.44,
        "formula": "C3H8N2O2",
        "id": "cpd03828",
        "inchikey": "PECYZEOJVXMISF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "2,3-Diaminopropionate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.10",
        "pkb": "1:4:6.59;1:7:9.57",
        "smiles": "NC(C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-delta-Cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-delta-Cadinene; (+)-delta-cadinene; (1S,8aR)-1-isopropyl-4,7-di-methyl-1,2,3,5,6,8a-hexahydronaphthalene; delta-Cadinene",
            "AraCyc: CPD-1722",
            "CornCyc: CPD-1722",
            "KEGG: C06394",
            "MetaCyc: CPD-1722",
            "PlantCyc: CPD-1722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.88,
        "deltagerr": 2.0,
        "formula": "C15H24",
        "id": "cpd03829",
        "inchikey": "FUCYIEXQVQJBKY-ZFWWWQNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-delta-Cadinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adphep-D,D",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[[[5-[(6-amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran- 2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-6- (1,2-dihydroxyethyl)tetrahydropyran-3,4,5-triol; ADP-D-beta-D-heptose; ADP-D-glycero-beta-D-manno-heptose",
            "BiGG: adphep_DD",
            "EcoCyc: ADP-D-GLYCERO-D-MANNO-HEPTOSE",
            "KEGG: C06397",
            "MetaCyc: ADP-D-GLYCERO-D-MANNO-HEPTOSE",
            "iIT341: adphep_DD"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -416.16,
        "deltagerr": 0.8,
        "formula": "C17H25N5O16P2",
        "id": "cpd03830",
        "inchikey": "KMSFWBYFWSKGGR-FQBROAFUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.0,
        "name": "ADP-D-glycero-D-manno-heptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.75;1:22:2.19;1:25:1.73;1:37:13.93;1:38:12.11",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:37:-3.68;1:38:-3.96",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adphep-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[[[5-[(6-amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-6-(1,2-dihydroxyethyl)tetrahydropyran-3,4,5-triol; ADP-L-glycero-D-manno-heptose; ADP-L-glycero-beta-D-manno-heptose",
            "BiGG: adphep_LD",
            "EcoCyc: ADP-L-GLYCERO-D-MANNO-HEPTOSE",
            "KEGG: C06398",
            "MetaCyc: ADP-L-GLYCERO-D-MANNO-HEPTOSE",
            "iAF1260: adphep-LD"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -416.16,
        "deltagerr": 0.8,
        "formula": "C17H25N5O16P2",
        "id": "cpd03831",
        "inchikey": "KMSFWBYFWSKGGR-DTBZDYEHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.0,
        "name": "ADP-L-glycero-D-manno-heptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.75;1:22:2.19;1:25:1.73;1:37:13.93;1:38:12.11",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:37:-3.68;1:38:-3.96",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hgbyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrogenobyrinate; Hydrogenobyrinic acid; hydrogenobyrinate; hydrogenobyrinic acid",
            "BiGG: hgbyr",
            "KEGG: C06399",
            "MetaCyc: CPD-687",
            "RiceCyc: CPD-687",
            "SorghumCyc: CPD-687"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H56N4O14",
        "id": "cpd03832",
        "inchikey": "ALLJLLMNGBKZLT-BRPYDKQXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 874.0,
        "name": "Hydrogenobyrinate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.49;1:28:3.76;1:38:4.26;1:44:3.38;1:56:5.13;1:60:4.75;1:62:4.03",
        "pkb": "1:37:8.71",
        "smiles": "C/C1=C2/[NH+]=C(/C=C3\\[NH+]=C(/C(C)=C4\\N[C@H]([C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])[C@]4(C)[NH+]=C1[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])[C@@H](CCC(=O)[O-])C3(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre3b",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 3B; precorrin-3B",
            "BiGG: pre3b",
            "KEGG: C06406",
            "MetaCyc: CPD-643",
            "RiceCyc: CPD-643",
            "iGT196: pre3b"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H44N4O17",
        "id": "cpd03833",
        "inchikey": "KJHZYYJBHKAUHS-NXWQJPGNSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "Precorrin 3B",
        "notes": [
            "GC"
        ],
        "pka": "1:30:4.28;1:33:4.05;1:46:3.82;1:52:4.55;1:59:3.18;1:61:4.92;1:63:3.56",
        "pkb": "1:29:8.79",
        "smiles": "C[C@@]1(CC(=O)[O-])C2=[NH+]/C(=C\\c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])[C@](C)(O)[C@@]34N/C(=C\\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)O4)[C@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre4",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 4; precorrin-4",
            "BiGG: pre4",
            "KEGG: C06407",
            "MetaCyc: CPD-651",
            "RiceCyc: CPD-651",
            "SorghumCyc: CPD-651"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H45N4O17",
        "id": "cpd03834",
        "inchikey": "IOBDBIPWYQGVMM-OQIQSJIMSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "Precorrin 4",
        "notes": [
            "GC"
        ],
        "pka": "1:26:3.57;1:35:3.82;1:41:4.45;1:52:4.23;1:57:5.06;1:59:3.20;1:61:4.03;1:64:4.70",
        "pkb": "",
        "smiles": "CC(=O)[C@]12N/C(=C\\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])Cc3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])CC3=NC1=C(CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre8",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 8; Precorrin 8X; Precorrin-8X; precorrin-8x",
            "BiGG: pre8",
            "KEGG: C06408",
            "MetaCyc: CPD-686",
            "RiceCyc: CPD-686",
            "SorghumCyc: CPD-686"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H53N4O14",
        "id": "cpd03835",
        "inchikey": "IGCZFSMEIXUSJY-FKUSVXTQSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 873.0,
        "name": "Precorrin 8",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.68;1:28:3.70;1:38:3.32;1:44:4.19;1:56:5.02;1:60:4.42;1:62:3.96",
        "pkb": "1:34:5.82",
        "smiles": "CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=N/C(=C(/C)C3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[b]pyridine; Quinoline; quinoline",
            "KEGG: C06413",
            "MetaCyc: QUINOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.77,
        "deltagerr": 1.06,
        "formula": "C9H7N",
        "id": "cpd03836",
        "inchikey": "SMWDFEZZVXVKRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Quinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:4.50",
        "smiles": "c1ccc2ncccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinchonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Quinolinecarboxylic acid; Cinchonic acid; Quinoline-4-carboxylate; Quinoline-4-carboxylic acid; quinoline-4-carboxylate",
            "KEGG: C06414",
            "MetaCyc: QUINOLINE-4-CARBOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.17,
        "deltagerr": 1.05,
        "formula": "C10H6NO2",
        "id": "cpd03837",
        "inchikey": "VQMSRUREDGBWKT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Cinchonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.61",
        "pkb": "1:5:1.86",
        "smiles": "O=C([O-])c1ccnc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2(1H)-Quinolinone",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7NO",
        "id": "cpd03838",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "2(1H)-Quinolinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "pre5",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 5; precorrin-5",
            "BiGG: pre5",
            "KEGG: C06416",
            "MetaCyc: CPD-662",
            "RiceCyc: CPD-662",
            "SorghumCyc: CPD-662"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H47N4O17",
        "id": "cpd03839",
        "inchikey": "OUPXZNRNMLYOGK-YMEZBZPWSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "Precorrin 5",
        "notes": [
            "GC"
        ],
        "pka": "1:26:3.19;1:35:3.81;1:41:4.03;1:53:4.69;1:58:4.23;1:60:3.56;1:62:5.06;1:65:4.44",
        "pkb": "",
        "smiles": "CC(=O)[C@]12N/C(=C\\C3=[NH+]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])CC3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Valine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Amino-3-methylbutyric acid; (R)-valine; 2-amino-3-methylbutanoic acid(D); D-2-amino-3-methylbutanoic acid; D-2-amino-3-methylbutyric acid; D-Valine; D-valine",
            "EcoCyc: CPD-3642",
            "KEGG: C06417",
            "MetaCyc: CPD-3642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.78,
        "deltagerr": 0.43,
        "formula": "C5H11NO2",
        "id": "cpd03840",
        "inchikey": "KZSNJWFQEVHDMF-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "D-Valine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.72",
        "pkb": "1:4:9.60",
        "smiles": "CC(C)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-2-Amino-3-methylvaleric acid; (R)-2-Amino-(S)-3-methylvaleric acid; D-Isoleucine; D-isoleucine",
            "KEGG: C06418",
            "MetaCyc: CPD-12149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.93,
        "deltagerr": 0.45,
        "formula": "C6H13NO2",
        "id": "cpd03841",
        "inchikey": "AGPKZVBTJJNPAG-RFZPGFLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "D-Isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.79",
        "pkb": "1:4:9.59",
        "smiles": "CC[C@@H](C)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-alpha-Amino-1H-imidazole-4-propionic acid; D-Histidine; D-histidine",
            "KEGG: C06419",
            "MetaCyc: CPD-12151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.1,
        "deltagerr": 0.96,
        "formula": "C6H9N3O2",
        "id": "cpd03842",
        "inchikey": "HNDVDQJCIGZPNO-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "D-Histidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.85;1:9:13.10",
        "pkb": "1:5:9.25;1:11:6.14",
        "smiles": "[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (R)-3-(p-Hydroxyphenyl)alanine; 2-amino-3-(4-hydroxyphenyl)-propanoic acid; D-Tyrosine; D-tyrosine",
            "EcoCyc: D-TYROSINE",
            "KEGG: C06420",
            "MetaCyc: D-TYROSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.74,
        "deltagerr": 0.66,
        "formula": "C9H11NO3",
        "id": "cpd03843",
        "inchikey": "OUYCCCASQSFEME-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "D-Tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.00;1:13:9.79",
        "pkb": "1:4:9.19;1:13:-5.96",
        "smiles": "[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cellobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose; 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose; alpha-Cellobiose; alpha-D-cellobiose; beta-D-glucosyl-(1->4)-alpha-D-glucose",
            "KEGG: C06421",
            "MetaCyc: CPD-15976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd03844",
        "inchikey": "GUBGYTABKSRVRQ-MFRLZQSSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "alpha-Cellobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cellobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose; 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose; 4-beta-D-glucopyranosyl-D-glucopyranose; D-(+)-Cellobiose; D-Cellobiose; D-cellobiose; beta-Cellobiose; beta-D-cellobiose; beta-D-glucosyl-(1->4)-beta-D-glucose; cellobiose",
            "AraCyc: CELLOBIOSE",
            "BrachyCyc: CELLOBIOSE",
            "ChlamyCyc: CELLOBIOSE",
            "KEGG: C06422",
            "MetaCyc: CELLOBIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.62,
        "deltagerr": 0.51,
        "formula": "C12H22O11",
        "id": "cpd03845",
        "inchikey": "GUBGYTABKSRVRQ-QRZGKKJRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "beta-Cellobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.32;1:11:14.78;1:14:14.41;1:15:11.25;1:18:12.17;1:21:14.00;1:22:12.80;1:23:15.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.94;1:15:-4.39;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octa",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-heptanecarboxylic acid; C-8 acid; Caprylic acid; Octanoic acid; Octylic acid; caprylic acid; capryloate; n-caprylic acid; n-octanoic acid; n-octic acid; n-octylic acid; neo-fat 8; octanoate; octanoate (n-C8:0); octanoic acid; octoic acid",
            "AraCyc: CPD-195",
            "BiGG: octa",
            "BrachyCyc: CPD-195",
            "KEGG: C06423",
            "MetaCyc: CPD-195"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 70.88,
        "deltagerr": 0.55,
        "formula": "C8H15O2",
        "id": "cpd03846",
        "inchikey": "WWZKQHOCKIZLMA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "octanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.19",
        "pkb": "",
        "smiles": "CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ttdca",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristic acid; Tetradecanoate; Tetradecanoic acid; myristate; myristic acid; tetradecanoate; tetradecanoate (C14:0); tetradecanoate (n-C14:0); tetradecanoic acid; tetradecoate; tetradecoic acid",
            "AraCyc: CPD-7836",
            "BiGG: ttdca",
            "BrachyCyc: CPD-7836",
            "KEGG: C06424",
            "MetaCyc: CPD-7836"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 197.84,
        "deltagerr": 1.09,
        "formula": "C14H27O2",
        "id": "cpd03847",
        "inchikey": "TUNFSRHWOTWDNC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Myristic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arach",
        "abstract_compound": null,
        "aliases": [
            "Name: Arachidic acid; Eicosanoic acid; Icosanoic acid; arachidate; arachidic acid; eicosanoate; eicosanoic acid; icosanoate; icosanoic acid; icosanoic acid (n-C20:0)",
            "AraCyc: ARACHIDIC_ACID",
            "BiGG: arach",
            "BrachyCyc: ARACHIDIC_ACID",
            "KEGG: C06425",
            "MetaCyc: ARACHIDIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 324.79,
        "deltagerr": 1.64,
        "formula": "C20H39O2",
        "id": "cpd03848",
        "inchikey": "VKOBVWXKNCXXDE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Arachidic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gamolenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (6,9,12)-linolenate; (6,9,12)-linolenoic acid; (6Z,9Z,12Z)-Octadecatrienoic acid; (6Z,9Z,12Z)-octadeca-6,9,12-trienoate; 6,9,12-Octadecatrienoic acid; 6Z,9Z,12Z-octadecatrienoate; 6Z,9Z,12Z-octadecatrienoic acid; Gamolenic acid; gamma-Linolenic acid; gamma-linolenate; gamma-linolenic acid",
            "AraGEM: S__40_6Z_44_9Z_44_12Z_41__45_Octadecatrienoic_32_acid_c",
            "BiGG: lnlncg",
            "KEGG: C06426",
            "MetaCyc: CPD-8117",
            "PlantCyc: CPD-8117"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.51,
        "deltagerr": 1.54,
        "formula": "C18H29O2",
        "id": "cpd03849",
        "inchikey": "VZCCETWTMQHEPK-QNEBEIHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Gamolenic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.92",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linolenate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9,12,15)-linolenate; (9,12,15)-linolenic acid; (9Z,12Z,15Z)-Octadecatrienoic acid; 9,12,15-Octadecatrienoic acid; 9Z,12Z,15Z-octadecatrienoate; 9Z,12Z,15Z-octadecatrienoic acid; Alpha-Linolenic_acid; Linolenate; alpha-Linolenate; alpha-Linolenic acid; alpha-linolenate; linolenate",
            "AraCyc: LINOLENIC_ACID",
            "BrachyCyc: LINOLENIC_ACID",
            "ChlamyCyc: LINOLENIC_ACID",
            "KEGG: C06427",
            "MetaCyc: LINOLENIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.51,
        "deltagerr": 1.54,
        "formula": "C18H29O2",
        "id": "cpd03850",
        "inchikey": "DTOSIQBPPRVQHS-PDBXOOCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Linolenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eicosapentaenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate; (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate; (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate; (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid; 5,8,11,14,17-Icosapentaenoic acid; Eicosapentaenoate; Eicosapentaenoic acid; eicosapentaenoate; eicosapentaenoic acid; timnodonic acid",
            "AraCyc: 5Z8Z11Z14Z17Z-EICOSAPENTAENOATE",
            "ChlamyCyc: 5Z8Z11Z14Z17Z-EICOSAPENTAENOATE",
            "CornCyc: 5Z8Z11Z14Z17Z-EICOSAPENTAENOATE",
            "KEGG: C06428",
            "MetaCyc: 5Z8Z11Z14Z17Z-EICOSAPENTAENOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 319.85,
        "deltagerr": 1.99,
        "formula": "C20H29O2",
        "id": "cpd03851",
        "inchikey": "JAZBEHYOTPTENJ-JLNKQSITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Eicosapentaenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.82",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Docosahexaenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid; (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate; (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate; 4,7,10,13,16,19-Docosahexaenoic acid; DHA; Docosahexaenoic acid; all-cis-docosa-4,7,10,13,16,19-hexaenoate; docosahexaenoate; docosahexaenoic acid",
            "AraGEM: S__40_4Z_44_7Z_44_10Z_44_13Z_44_16Z_44_19Z_41__45_Docosahexaenoic_32_acid_c",
            "KEGG: C06429",
            "MetaCyc: CPD-10244",
            "PlantCyc: CPD-10244",
            "iRS1563: M_C06429_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 361.18,
        "deltagerr": 2.3,
        "formula": "C22H31O2",
        "id": "cpd03852",
        "inchikey": "MBMBGCFOFBJSGT-KUBAVDMBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Docosahexaenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.89",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galacturonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galacturonolactone; D-gamma-Galacturonolactone",
            "KEGG: C06430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.34,
        "deltagerr": 0.55,
        "formula": "C6H8O6",
        "id": "cpd03853",
        "inchikey": "UYUXSRADSPPKRZ-NEEWWZBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "D-Galacturonolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.57;1:11:13.81;1:12:12.52",
        "pkb": "1:3:-7.86;1:9:-7.23;1:10:-4.26;1:11:-3.74;1:12:-3.90",
        "smiles": "O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Benzoylphosphoadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Benzoylphosphoadenosine",
            "KEGG: C06433"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.1,
        "deltagerr": 3.17,
        "formula": "C17H17N5O8P",
        "id": "cpd03854",
        "inchikey": "PTJTVELTWZMHPG-XNIJJKJLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "5'-Benzoylphosphoadenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:22:0.79",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.06;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccccc2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Butyrylphosphoinosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Butyrylphosphoinosine; Inosine 5'-phosphobutyrate",
            "KEGG: C06435"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -343.29,
        "deltagerr": 2.79,
        "formula": "C14H18N4O9P",
        "id": "cpd03856",
        "inchikey": "OZEQQZFAGTZYSQ-FRJWGUMJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "5'-Butyrylphosphoinosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:15:8.93;1:18:13.98;1:22:1.02",
        "pkb": "1:6:-5.33;1:7:-4.50;1:9:0.39;1:14:-3.85;1:18:-3.67;1:26:-7.43",
        "smiles": "CCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Butyrylphosphouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Butyrylphosphouridine",
            "KEGG: C06436"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -427.48,
        "deltagerr": 1.95,
        "formula": "C13H18N2O10P",
        "id": "cpd03857",
        "inchikey": "LMOXEPLBUSTKOV-FAQVLOEFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "5'-Butyrylphosphouridine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.62;1:10:9.70;1:14:14.07;1:20:0.83",
        "pkb": "1:3:-4.29;1:9:-3.79;1:14:-3.66;1:17:-5.40;1:24:-7.43",
        "smiles": "CCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin D1",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostaglandin D1",
            "KEGG: C06438"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 170.82,
        "deltagerr": 2.05,
        "formula": "C20H33O5",
        "id": "cpd03858",
        "inchikey": "CIMMACURCPXICP-PNQRDDRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Prostaglandin D1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.20;1:8:14.70;1:16:17.75;1:23:4.45",
        "pkb": "1:8:-2.92;1:10:-7.54;1:16:-1.60",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin E3",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostaglandin E3",
            "KEGG: C06439"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 168.84,
        "deltagerr": 2.19,
        "formula": "C20H29O5",
        "id": "cpd03859",
        "inchikey": "CBOMORHDRONZRN-QLOYDKTKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Prostaglandin E3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.69;1:16:17.59;1:23:4.30",
        "pkb": "1:8:-7.48;1:10:-2.93;1:16:-1.67",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-D-glucono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-D-glucono-1,5-lactone",
            "KEGG: C06440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.13,
        "deltagerr": 0.6,
        "formula": "C6H8O6",
        "id": "cpd03860",
        "inchikey": "JOGPHXUZRSLSAS-JJYYJPOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "2-Dehydro-D-glucono-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.74;1:8:14.74;1:10:12.04",
        "pkb": "1:6:-3.71;1:8:-2.99;1:10:-4.07;1:11:-7.87",
        "smiles": "O=C1O[C@H](CO)[C@@H](O)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Xylulose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Xylulose 1-phosphate; L-xylulose 1-phosphate; L-xylulose-1-phosphate",
            "BiGG: xu1p__D",
            "EcoCyc: CPD0-1115",
            "KEGG: C06441",
            "MetaCyc: CPD0-1115"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.64,
        "deltagerr": 0.26,
        "formula": "C5H9O8P",
        "id": "cpd03861",
        "inchikey": "NBOCCPQHBPGYCX-WVZVXSGGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "L-Xylulose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.30;1:7:12.86;1:10:14.36;1:12:1.16;1:13:6.19",
        "pkb": "1:4:-4.38;1:5:-4.88;1:7:-4.03;1:10:-3.56",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-gamma-Acetyldiaminobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-4-acetamido-2-aminobutanoate; N(gamma)-Acetyldiaminobutyrate; N-Acetyl-L-2,4-diaminobutanoate; N-Acetyl-L-2,4-diaminobutyrate; N-acetyl-L-2,4-diaminobutanoate; N-gamma-Acetyldiaminobutyrate; N4-Acetyl-L-2,4-diaminobutanoate; N4-Acetyl-L-2,4-diaminobutyrate; N4-acetyl-L-2,4-diaminobutanoate; NADA; Ngamma-acetyl-L-2,4-diaminobutanoate; Ngamma-acetyl-L-2,4-diaminobutyrate; Ngamma-acetyl-L-2,4-diaminobutyric acid",
            "KEGG: C06442",
            "MetaCyc: N-ACETYL-L-24-DIAMINOBUTANOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.11,
        "deltagerr": 0.65,
        "formula": "C6H12N2O3",
        "id": "cpd03862",
        "inchikey": "YLZRFVZUZIJABA-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N-gamma-Acetyldiaminobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.84;1:7:2.26",
        "pkb": "1:5:9.09;1:11:-1.45",
        "smiles": "CC(=O)NCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxamate; Hydroxamic acid",
            "KEGG: C06443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NO2R",
        "id": "cpd03863",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 61.0,
        "name": "Hydroxamate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.69;1:4:10.36",
        "pkb": "1:4:-4.83;1:5:-3.20",
        "smiles": "*C(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyldehydro-2,3-dihydroxy-benzone",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoyldehydro-2,3-dihydroxy-benzone",
            "KEGG: C06444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.66,
        "deltagerr": 1.58,
        "formula": "C13H13NO3",
        "id": "cpd03864",
        "inchikey": "QNFFPPFWSLEYPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Benzoyldehydro-2,3-dihydroxy-benzone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.49;1:6:12.81;1:8:12.35;1:12:9.30",
        "pkb": "1:5:0.18;1:6:-3.78;1:8:-5.61;1:12:-6.31",
        "smiles": "Oc1cccc(C(O)Nc2ccccc2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine; 2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine",
            "KEGG: C06446"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.61,
        "deltagerr": 2.18,
        "formula": "C20H21N2O8",
        "id": "cpd03865",
        "inchikey": "KQPFLOCEYZIIRD-ZDUSSCGKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.01;1:8:12.22;1:10:16.61;1:16:16.00;1:21:3.11;1:29:8.61;1:30:11.62",
        "pkb": "1:7:-6.56;1:8:-6.33;1:29:-6.56;1:30:-6.33",
        "smiles": "O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)[O-])c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide; 2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide",
            "KEGG: C06447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.49,
        "deltagerr": 2.26,
        "formula": "C20H23N3O7",
        "id": "cpd03866",
        "inchikey": "NCOSLLNHKCFPFO-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.00;1:8:11.62;1:10:16.68;1:16:16.15;1:21:15.57;1:29:8.61;1:30:12.22",
        "pkb": "1:7:-6.56;1:8:-6.33;1:23:-1.34;1:29:-6.56;1:30:-6.33",
        "smiles": "NC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxochlin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochlin A",
            "KEGG: C06448"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 32.2,
        "deltagerr": 2.36,
        "formula": "C20H27N2O7",
        "id": "cpd03867",
        "inchikey": "PMQYPRBUOFBEAY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Myxochlin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.42;1:8:9.24;1:12:12.54;1:16:15.10;1:19:16.26;1:26:8.44;1:29:11.81",
        "pkb": "1:5:7.85;1:6:-3.75;1:8:-6.11;1:12:-6.31;1:16:-2.75;1:26:-6.56;1:29:-6.33",
        "smiles": "O=C(NCCCCC(CO)[NH2+]C(O)c1cccc(O)c1O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxochlin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochlin B",
            "KEGG: C06449"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 82.13,
        "deltagerr": 2.44,
        "formula": "C20H28N3O6",
        "id": "cpd03868",
        "inchikey": "HQEULXXQFICACJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Myxochlin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.43;1:8:9.49;1:12:12.54;1:19:16.22;1:26:8.19;1:29:11.81",
        "pkb": "1:5:6.11;1:6:-3.75;1:8:-6.11;1:12:-6.31;1:16:8.89;1:26:-6.56;1:29:-6.33",
        "smiles": "[NH3+]CC(CCCCNC(=O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxochlin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochelin C; Myxochlin C",
            "KEGG: C06450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.15,
        "deltagerr": 3.28,
        "formula": "C27H29N3O9",
        "id": "cpd03869",
        "inchikey": "PQFUTLNOFNJSTL-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "Myxochlin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.83;1:8:12.40;1:16:16.51;1:21:15.91;1:28:8.78;1:29:11.44;1:38:8.31;1:39:11.92",
        "pkb": "1:7:-6.56;1:8:-6.33;1:28:-6.56;1:29:-6.33;1:38:-6.56;1:39:-6.33",
        "smiles": "O=C(NCCCC[C@@H](CNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-Hydroxyethyl)-phosphonic acid; 2-Hydroxyethylphosphonate; 2-hydroxyethylphosphonate; 2-hydroxyethylphosphonic acid",
            "KEGG: C06451",
            "MetaCyc: CPD-9466"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -181.47,
        "deltagerr": 1.7,
        "formula": "C2H6O4P",
        "id": "cpd03870",
        "inchikey": "SEHJHHHUIGULEI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "2-Hydroxyethylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.26;1:5:1.77;1:7:16.14",
        "pkb": "1:7:-2.48",
        "smiles": "O=P([O-])(O)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxypropylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Hydroxypropylphosphonate; (S)-2-hydroxypropyl-1-phosphonate; (S)-2-hydroxypropylphosphonate; (S)-2-hydroxypropylphosphonic acid; 2-Hydroxypropylphosphonate",
            "AlgaGEM: S_2_45_Hydroxypropylphosphonate_c",
            "AraGEM: S_2_45_Hydroxypropylphosphonate_c",
            "KEGG: C06452",
            "Maize_C4GEM: S_2_45_Hydroxypropylphosphonate_c",
            "MetaCyc: CPD-9465"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -161.25,
        "deltagerr": 1.7,
        "formula": "C3H8O4P",
        "id": "cpd03871",
        "inchikey": "ZFVCONUOLQASEW-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "2-Hydroxypropylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:8.26;1:4:1.77;1:8:15.80",
        "pkb": "1:8:-2.63",
        "smiles": "C[C@H](O)CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosfomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-Epoxypropylphosphonate; (1R,2S)-epoxypropylphosphonate; (1R,2S)-epoxypropylphosphonic acid; Fosfomycin; L-cis-1,2-epoxypropylphosphonic acid; Phosphonomycin; cis-(1R,2S)-epoxypropylphosphonic acid; fosfomycin; phosphomycin; phosphonemycin; phosphonomycin",
            "EcoCyc: CPD0-1113",
            "KEGG: C06454",
            "MetaCyc: CPD0-1113"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -168.7,
        "deltagerr": 1.86,
        "formula": "C3H6O4P",
        "id": "cpd03872",
        "inchikey": "YMDXZJFXQJVXBF-STHAYSLISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Fosfomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.80;1:7:7.82;1:8:1.25",
        "pkb": "1:3:-4.31",
        "smiles": "C[C@@H]1O[C@@H]1P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxymethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxymethylphosphonate; P-(Hydroxymethyl)-phosphonic acid; hydroxymethylphosphonate; hydroxymethylphosphonic acid",
            "KEGG: C06455",
            "MetaCyc: CPD-11729"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -202.74,
        "deltagerr": 1.7,
        "formula": "CH4O4P",
        "id": "cpd03873",
        "inchikey": "GTTBQSNGUYHPNK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Hydroxymethylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.91;1:5:1.36;1:6:14.83",
        "pkb": "1:6:-3.74",
        "smiles": "O=P([O-])(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Foscarnet",
        "abstract_compound": null,
        "aliases": [
            "Name: Foscarmet; Foscarnet; Phosphonoformate; phosphonoformate",
            "KEGG: C06456",
            "MetaCyc: CPD-11735"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -288.1,
        "deltagerr": 0.45,
        "formula": "CHO5P",
        "id": "cpd03874",
        "inchikey": "ZJAOAACCNHFJAH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "Foscarnet",
        "notes": [
            "GC"
        ],
        "pka": "1:3:6.26;1:4:-0.10;1:6:3.50",
        "pkb": "",
        "smiles": "O=C([O-])P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bialaphos",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl-L-alanine; 2-Amino-4-(methylphosphino)butyrylalanylalanine; 2-amino-4-(methylphosphino)butyrylalanylalanine; Bialaphos; Bilanafos; PTT; Phosphinothricin tripeptide; bialaphos; bilanafos; gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L- alanine; gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L-alanine; phophinothricin tripeptide; phosphinothricin tripeptide; phosphinothricylalanylalanine",
            "KEGG: C06457",
            "MetaCyc: CPD-10013"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H21N3O6P",
        "id": "cpd03875",
        "inchikey": "GINJFDRNADDBIN-FXQIFTODSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Bialaphos",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.97;1:10:12.66;1:15:14.35;1:20:3.53",
        "pkb": "1:9:8.14;1:11:-4.03;1:16:-5.05",
        "smiles": "C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCP(C)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Trimethylaminoethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Trimethylaminoethylphosphonate; N-Trimethyl-2-aminoethylphosphonate",
            "BiGG: ntm2amep",
            "KEGG: C06459",
            "iRS1563: M_C06459_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.31,
        "deltagerr": 2.01,
        "formula": "C5H14NO3P",
        "id": "cpd03876",
        "inchikey": "VCANKBLUHKRQLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "2-Trimethylaminoethylphosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:8.20;1:4:1.70",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxyaldehyde",
            "KEGG: C06461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O2R",
        "id": "cpd03877",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Hydroxyaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.17",
        "pkb": "1:3:-2.72;1:5:-7.36",
        "smiles": "*C(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LTF4",
        "abstract_compound": null,
        "aliases": [
            "Name: LTF4; Leukotriene F4",
            "BiGG: leuktrF4",
            "KEGG: C06462"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 210.64,
        "deltagerr": 2.22,
        "formula": "C28H42N2O8S",
        "id": "cpd03878",
        "inchikey": "PYSODLWHFWCFLV-VJBFNVCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "LTF4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.62;1:12:13.66;1:17:3.83;1:23:4.57;1:33:1.77",
        "pkb": "1:7:-2.99;1:22:-1.86;1:31:9.31",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Threose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Threose; D-threo-Tetrose",
            "KEGG: C06463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.4,
        "deltagerr": 1.2,
        "formula": "C4H8O4",
        "id": "cpd03879",
        "inchikey": "FMAORJIQYMIRHF-BCDHYOAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "D-Threose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.05;1:6:14.46;1:8:11.32",
        "pkb": "1:4:-3.94;1:6:-3.56;1:7:-4.35;1:8:-4.39",
        "smiles": "OC1OC[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Altrose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Altrose; D-altro-Hexose; D-altropyranose; D-altropyranoses; D-altrose; aldehydo-D-altrose",
            "BrachyCyc: ALTROSE",
            "EcoCyc: ALTROSE",
            "KEGG: C06464",
            "MetaCyc: ALTROSE; D-altropyranoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd03880",
        "inchikey": "WQZGKKKJIJFFOK-RSVSWTKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Altrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Gulose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Gulose; D-gulo-Hexose; D-gulo-hexose; D-gulopyranose; D-gulose",
            "BrachyCyc: GULOSE",
            "KEGG: C06465",
            "MetaCyc: GULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd03881",
        "inchikey": "WQZGKKKJIJFFOK-CBPJZXOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Gulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Idose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Idose; D-ido-Hexose; D-ido-hexose; D-idose; IDOSE; idopyranose",
            "BrachyCyc: IDOSE",
            "KEGG: C06466",
            "MetaCyc: IDOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.28,
        "deltagerr": 1.54,
        "formula": "C6H12O6",
        "id": "cpd03882",
        "inchikey": "WQZGKKKJIJFFOK-YIDFTEPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Idose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Talose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Talose; D-talo-Hexose; D-talopyranoses",
            "KEGG: C06467",
            "MetaCyc: D-talopyranoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd03883",
        "inchikey": "WQZGKKKJIJFFOK-WHZQZERISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Psicose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Allulose; D-Altrulose; D-Pseudofructose; D-Psicose; D-allulose; D-altrulose; D-erythro-Hexulose; D-psicose; D-ribo-2-Hexulose; D-ribo-2-Ketohexulose; D-ribo-2-hexulose; D-ribo-2-ketohexose; D-ribohexulose; erythrohexulose; keto-D-psicose; pseudofructose; psicose",
            "BrachyCyc: PSICOSE",
            "EcoCyc: PSICOSE",
            "KEGG: C06468",
            "MetaCyc: PSICOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.98,
        "deltagerr": 0.38,
        "formula": "C6H12O6",
        "id": "cpd03884",
        "inchikey": "BJHIKXHVCXFQLS-PUFIMZNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Psicose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.64;1:9:14.41;1:11:15.07;1:12:13.57",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:11:-3.68;1:12:-3.53",
        "smiles": "O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuraminic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid; Neuraminic acid; neuraminate; neuraminic acid; prehemataminate; prehemataminic acid",
            "BrachyCyc: CPD-10760",
            "KEGG: C06469",
            "MetaCyc: CPD-10760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -296.8,
        "deltagerr": 1.42,
        "formula": "C9H17NO8",
        "id": "cpd03885",
        "inchikey": "CERZMXAJYMMUDR-ZKLIOYSQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Neuraminic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.90;1:12:11.11;1:13:14.66;1:15:14.07;1:16:2.72;1:18:15.75",
        "pkb": "1:2:-6.08;1:7:8.25;1:9:-3.63;1:12:-5.17;1:13:-3.09;1:15:-3.52;1:18:-2.97",
        "smiles": "[NH3+][C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Muramic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose; 2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose; 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose; 3-O-alpha-Carboxyethyl-D-glucosamine; 3-O-alpha-carboxyethyl-D-glucosamine; Muramic acid; muramate; muramic acid",
            "EcoCyc: CPD0-1520",
            "KEGG: C06470",
            "MetaCyc: CPD0-1520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.7,
        "deltagerr": 0.47,
        "formula": "C9H17NO7",
        "id": "cpd03886",
        "inchikey": "MSFSPUZXLOGKHJ-PGYHGBPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Muramic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.10;1:12:11.74;1:15:14.71;1:16:3.33",
        "pkb": "1:4:-5.69;1:6:-3.64;1:8:8.12;1:10:-6.32;1:12:-4.22;1:15:-2.98",
        "smiles": "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abequose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Deoxy-D-galactose; 3,6-Deoxy-D-xylo-hexose; 3,6-dideoxy-alpha-D-galactose; 3,6-dideoxy-alpha-D-xylo-hexopyranose; 3-Deoxy-D-fucose; Abequose; abequose; alpha-abequopyranose",
            "BrachyCyc: CPD-9394",
            "KEGG: C06471",
            "MetaCyc: CPD-16411; CPD-9394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd03887",
        "inchikey": "KYPWIZMAJMNPMJ-KAZBKCHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Abequose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.87;1:9:14.58;1:10:11.43",
        "pkb": "1:4:-3.19;1:5:-4.37;1:9:-3.53;1:10:-4.36",
        "smiles": "C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Iduronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Iduronic acid",
            "BiGG: idour",
            "KEGG: C06472"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 0.29,
        "formula": "C6H9O7",
        "id": "cpd03888",
        "inchikey": "AEMOLEFTQBMNLQ-HNFCZKTMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "L-Iduronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.73;1:6:14.92;1:8:3.21;1:11:19.98;1:12:11.31;1:13:13.66",
        "pkb": "1:3:-4.45;1:6:-3.73;1:11:-3.69;1:12:-4.40;1:13:-3.94",
        "smiles": "O=C([O-])[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Keto-D-gluconic acid",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 2dhglcn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9O7",
        "id": "cpd03889",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "2-Keto-D-gluconic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,6-Anhydrogalactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Anhydro-D-galactose; 3,6-Anhydrogalactose",
            "KEGG: C06474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.98,
        "deltagerr": 0.52,
        "formula": "C6H10O5",
        "id": "cpd03890",
        "inchikey": "WZYRMLAWNVOIEX-BGPJRJDNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "3,6-Anhydrogalactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.09;1:8:12.35;1:10:14.41",
        "pkb": "1:4:-4.20;1:6:-3.65;1:8:-3.89;1:10:-3.52;1:11:-7.65",
        "smiles": "O=C[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin F1alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid; Prostaglandin F1alpha",
            "KEGG: C06475"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 186.35,
        "deltagerr": 2.02,
        "formula": "C20H35O5",
        "id": "cpd03891",
        "inchikey": "DZUXGQBLFALXCR-CDIPTNKSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Prostaglandin F1alpha",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.23;1:10:14.52;1:16:17.68;1:23:4.41",
        "pkb": "1:8:-2.87;1:10:-2.89;1:16:-1.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin F3alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostaglandin F3alpha",
            "KEGG: C06476"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 184.38,
        "deltagerr": 2.14,
        "formula": "C20H31O5",
        "id": "cpd03892",
        "inchikey": "SAKGBZWJAIABSY-SAMSIYEGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Prostaglandin F3alpha",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.22;1:10:14.51;1:16:17.59;1:23:4.36",
        "pkb": "1:8:-2.87;1:10:-2.89;1:16:-1.67",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Guluronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Guluronic acid; L-guluronate; aldehydo-L-guluronate",
            "KEGG: C06477",
            "MetaCyc: CPD-10583; CPD-21249"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -172.61,
        "deltagerr": 0.32,
        "formula": "C6H9O7",
        "id": "cpd03893",
        "inchikey": "IAJILQKETJEXLJ-SQOUGZDYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "L-Guluronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.73;1:6:14.92;1:8:3.21;1:11:19.98;1:12:11.31;1:13:13.66",
        "pkb": "1:3:-4.45;1:6:-3.73;1:11:-3.69;1:12:-4.40;1:13:-3.94",
        "smiles": "O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Anhydroglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Anhydro-D-glucose; 3,6-Anhydroglucose",
            "KEGG: C06478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.98,
        "deltagerr": 0.52,
        "formula": "C6H10O5",
        "id": "cpd03894",
        "inchikey": "WZYRMLAWNVOIEX-SLPGGIOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "3,6-Anhydroglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.09;1:8:12.35;1:10:14.41",
        "pkb": "1:4:-4.20;1:6:-3.65;1:8:-3.89;1:10:-3.52;1:11:-7.65",
        "smiles": "O=C[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D- galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: A-antigen; Glycoprotein-N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl- (1,2)]-D-galactose; Glycoprotein-N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose; N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D- galactoside; N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside; glycoprotein N-acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose",
            "KEGG: C06483",
            "MetaCyc: A-antigen; GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34NO15R",
        "id": "cpd03895",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D- galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:5:11.56;1:8:14.16;1:10:13.09;1:12:15.11;1:17:12.20;1:19:13.51;1:31:12.70;1:33:14.63",
        "pkb": "1:8:-3.52;1:10:-3.63;1:12:-3.68;1:17:-3.95;1:19:-3.61;1:31:-3.66;1:33:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-Anhydro-D-fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)dihydro-2H-pyran-3(4H)-one; (4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one; 1,5-Anhydro-D-fructose; 1,5-anhydro-D-arabino-hex-2-ulose; 1,5-anhydro-D-fructose",
            "KEGG: C06485",
            "MetaCyc: 15-ANHYDRO-D-FRUCTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.77,
        "deltagerr": 0.5,
        "formula": "C6H10O5",
        "id": "cpd03896",
        "inchikey": "OCLOLUFOLJIQDC-HSUXUTPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "1,5-Anhydro-D-fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.20;1:10:13.80;1:11:14.77",
        "pkb": "1:6:-4.23;1:7:-8.64;1:8:-3.99;1:10:-3.69;1:11:-2.98",
        "smiles": "O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hthb",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a- hydroxypterin; (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin; 4a-Hydroxy-5,6,4,8-tetrahydrobiopterin; 4a-Hydroxytetrahydrobiopterin",
            "KEGG: C15522",
            "iMO1053-PAO1: 4hthb",
            "iMO1056: 4hthb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.82,
        "deltagerr": 3.62,
        "formula": "C9H15N5O4",
        "id": "cpd03897",
        "inchikey": "KJKIEFUPAPPGBC-XXKOCQOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "4a-Hydroxytetrahydrobiopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.72;1:12:18.38;1:15:13.54;1:17:15.37;1:18:9.81",
        "pkb": "1:5:0.40;1:10:2.79;1:15:-3.42;1:17:-3.03;1:18:-5.07",
        "smiles": "C[C@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)[C@]2(O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XV638",
        "abstract_compound": null,
        "aliases": [
            "Name: XV638; [4R-(4alpha,5alpha,6beta,7beta)]-3,3'-[[Tetrahydro-5,6-dihydroxy-2- oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)- diyl]bis(methylene)]bis[N-2-thiazolylbenzamide]; [4R-(4alpha,5alpha,6beta,7beta)]-3,3'-[[Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]bis(methylene)]bis[N-2-thiazolylbenzamide]",
            "KEGG: C06488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H38N6O5S2",
        "id": "cpd03899",
        "inchikey": "MDYWWBMXAFPJCJ-NWJWHWDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.0,
        "name": "XV638",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.23;1:17:14.65;1:36:10.14;1:44:10.75",
        "pkb": "1:8:-1.46;1:11:-3.44;1:17:-3.44;1:46:1.93;1:51:1.33",
        "smiles": "O=C(NC1=S=CC=N1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC4=S=CC=N4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Compound VII",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3- methylisoxazole; 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole; Compound VII",
            "KEGG: C06489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.67,
        "deltagerr": 2.88,
        "formula": "C18H21ClN2O3",
        "id": "cpd03900",
        "inchikey": "FCSKOFQQCWLGMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Compound VII",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.29;1:13:-5.36;1:21:-8.83;1:23:1.64",
        "smiles": "Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "WIN VI",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(5-(4-(4,5-Dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole; WIN 52035; WIN VI",
            "KEGG: C06490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.31,
        "deltagerr": 2.79,
        "formula": "C18H22N2O3",
        "id": "cpd03901",
        "inchikey": "IWZDYGHUSXWPPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "WIN VI",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.99;1:12:-5.38;1:20:-8.72;1:22:1.65",
        "smiles": "Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Compound WIN VIII",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3- (hydroxyethyloxymethyleneoxymethyl)isoxazole; 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyloxymethyleneoxymethyl)isoxazole; Compound WIN VIII",
            "KEGG: C06491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.8,
        "deltagerr": 3.35,
        "formula": "C21H26Cl2N2O6",
        "id": "cpd03902",
        "inchikey": "JLSNWEWWUSOSMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Compound WIN VIII",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.12",
        "pkb": "1:5:2.73;1:14:-5.24;1:24:-0.36;1:26:-5.87;1:28:-4.25;1:31:-2.75",
        "smiles": "OCCOCOCc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Compound II(R/S)",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3- methylisoxazole; 5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole; Compound II(R/S)",
            "KEGG: C06492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.42,
        "deltagerr": 2.9,
        "formula": "C21H27ClN2O3",
        "id": "cpd03903",
        "inchikey": "WOJFAPUTPSWFLJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Compound II(R/S)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:3.06;1:14:-5.35;1:23:-8.04;1:25:1.64",
        "smiles": "Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2Cl)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "WIN54954",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3- methylisoxazole; 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole; WIN54954",
            "KEGG: C06493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.03,
        "deltagerr": 3.07,
        "formula": "C18H20Cl2N2O3",
        "id": "cpd03904",
        "inchikey": "JJDHAOLOHQTGMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "WIN54954",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:2.77;1:14:-5.37;1:21:-8.94;1:23:1.62",
        "smiles": "Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Compound V(S)",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3- methylisoxazole; 5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole; Compound V(S)",
            "KEGG: C06494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.3,
        "deltagerr": 2.77,
        "formula": "C19H24N2O3",
        "id": "cpd03905",
        "inchikey": "UXIYKMARWUSIKU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Compound V(S)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:3.73;1:13:-5.36;1:20:-8.72;1:22:1.65",
        "smiles": "Cc1cc(CCCCCOc2ccc(C3=NC(C)CO3)cc2)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Compound III(S)",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(7-(4-(4-Ethyl-4,5-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole; 5-(7-(5-Hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole; Compound III(S)",
            "KEGG: C06495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.44,
        "deltagerr": 2.83,
        "formula": "C22H30N2O3",
        "id": "cpd03906",
        "inchikey": "PZDSRPCFNWOUFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Compound III(S)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-8.04;1:5:1.65;1:11:3.72;1:19:-5.34",
        "smiles": "CCC1COC(c2ccc(OCCCCCCCc3cc(C)no3)cc2)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disoxaril",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(7-(4-(4,5-Dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole; Compound IV; Disoxaril",
            "KEGG: C06496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.07,
        "deltagerr": 2.82,
        "formula": "C20H26N2O3",
        "id": "cpd03907",
        "inchikey": "FKLJPTJMIBLJAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Disoxaril",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.99;1:12:-5.38;1:22:-8.04;1:24:1.65",
        "smiles": "Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "WIN I(S)",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(7-(4-(4-Methyl-4,5-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole; 5-(7-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole; WIN 52084 (S); WIN I(S)",
            "KEGG: C06497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.06,
        "deltagerr": 2.81,
        "formula": "C21H28N2O3",
        "id": "cpd03908",
        "inchikey": "NEAZMARKCJKUMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "WIN I(S)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.73;1:13:-5.36;1:23:-8.04;1:25:1.65",
        "smiles": "Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Compound I(R)",
        "abstract_compound": null,
        "aliases": [
            "Name: Compound I(R)"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N2O3",
        "id": "cpd03909",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Compound I(R)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "WIN56291",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3- methylisoxazole; 5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole; WIN56291",
            "KEGG: C06499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.27,
        "deltagerr": 3.05,
        "formula": "C16H16Cl2N2O3",
        "id": "cpd03910",
        "inchikey": "TUGBWRGTMLOFAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "WIN56291",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:2.66;1:14:-5.40;1:19:-9.75;1:21:1.54",
        "smiles": "Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Guanosyl-methylene-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Guanosyl-methylene-triphosphate; 5'-Guanylylmethylenebisphosphonate",
            "KEGG: C06500"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N5O13P3",
        "id": "cpd03911",
        "inchikey": "PHBDHXOBFUBCJD-KQYNXXCUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "5'-Guanosyl-methylene-triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:15:10.16;1:19:13.98;1:25:3.33;1:27:2.09;1:30:8.18;1:32:1.38",
        "pkb": "1:6:-0.36;1:14:-3.85;1:19:-3.67",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tyrp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate; L-Tyrosine, dihydrogen phosphate (ester); O(4)-phosphonato-L-tyrosine(2-); O-phospho-L-tyrosine; Phosphonotyrosine; Phosphotyrosine",
            "BiGG: tyrp",
            "EcoCyc: CPD-3728",
            "KEGG: C06501",
            "MetaCyc: CPD-3728",
            "PlantCyc: CPD-3728"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -303.03,
        "deltagerr": 0.91,
        "formula": "C9H10NO6P",
        "id": "cpd03912",
        "inchikey": "DCWXELXMIBXGTH-QMMMGPOBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Phosphotyrosine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.38;1:15:2.21;1:17:6.93",
        "pkb": "1:12:9.46",
        "smiles": "[NH3+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hgbam",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrogenobyrinate a,c diamide; Hydrogenobyrinate diamide; Hydrogenobyrinic acid a,c-diamide; hydrogenobyrinate a,c-diamide; hydrogenobyrinic acid a,c-diamide",
            "BiGG: hgbam",
            "KEGG: C06503",
            "MetaCyc: CPD-688",
            "PoplarCyc: CPD-688",
            "RiceCyc: CPD-688"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H60N6O12",
        "id": "cpd03913",
        "inchikey": "BYLRAQWTUVCQLV-BRPYDKQXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 874.0,
        "name": "Hydrogenobyrinate diamide",
        "notes": [
            "GC"
        ],
        "pka": "1:28:3.50;1:38:4.52;1:44:4.21;1:60:4.92;1:62:3.91",
        "pkb": "1:4:7.17;1:34:8.06;1:37:8.95",
        "smiles": "C/C1=C2/[NH+]=C(/C=C3\\[NH+]=C(/C(C)=C4\\N[C@H]([C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])[C@]4(C)[NH+]=C1[C@@H](CCC(=O)[O-])[C@]4(C)CC(N)=O)[C@@H](CCC(=O)[O-])C3(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "co2dam",
        "abstract_compound": null,
        "aliases": [
            "Name: Cob(II)yrinate a,c diamide; Cob(II)yrinate diamide; Cob(II)yrinic acid a,c-diamide; Cobyrinate a,c-diamide; Cobyrinic acid a,c-diamide; cob(II)yrinate a,c-diamide; cob(II)yrinic acid a,c-diamide",
            "BiGG: co2dam",
            "KEGG: C06504",
            "MetaCyc: CPD-689",
            "PoplarCyc: CPD-689",
            "RiceCyc: CPD-689"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H56CoN6O12",
        "id": "cpd03914",
        "inchikey": "IADMSJRJSGLGJI-OKJGWHJPSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.0,
        "name": "Cob(II)yrinate diamide",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.34;1:43:4.03;1:49:3.32;1:54:3.72;1:57:4.74",
        "pkb": "1:13:8.80;1:29:7.11;1:39:7.97",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(=O)[O-])[C@@]6(C)CCC(=O)[O-])[C@]6(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]6(C)CC(N)=O)[Co-2]753)[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "co1dam",
        "abstract_compound": null,
        "aliases": [
            "Name: Cob(I)yrinate a,c diamide; Cob(I)yrinate diamide; Cob(I)yrinic acid a,c-diamide; cob(I)yrinate a,c-diamide; cob(I)yrinic acid a,c-diamide",
            "BiGG: co1dam",
            "ChlamyCyc: CPD-694",
            "KEGG: C06505",
            "MetaCyc: CPD-694",
            "RiceCyc: CPD-694"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H56CoN6O12",
        "id": "cpd03915",
        "inchikey": "NKLHEMWEQJCPPF-OKJGWHJPSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.0,
        "name": "Cob(I)yrinate diamide",
        "notes": [
            "GC"
        ],
        "pka": "1:50:3.32;1:57:4.34;1:59:3.72;1:61:4.03;1:63:4.74",
        "pkb": "1:3:7.15;1:4:8.85;1:5:8.04",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(=O)[O-])[C@@]6(C)CCC(=O)[O-])[C@]6(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]6(C)CC(N)=O)[Co-3]753)[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adcobdam",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosyl cobyrinate a,c diamide; Adenosyl cobyrinate diamide; Adenosylcob(III)yrinic acid a,c-diamide; Adenosylcobyrinic acid a,c-diamide; aAdenosylcobyrinic acid a,c-diamide; adenosyl cobyrinate diamide; adenosyl-cob(III)yrinate a,c-diamide; adenosyl-cobyrinate a,c-diamide; adenosyl-cobyrinic acid a,c-diamide; adenosylcob(III)yrinic acid a,c-diamide",
            "BiGG: adcobdam",
            "ChlamyCyc: CPD-690",
            "KEGG: C06506",
            "MetaCyc: CPD-690",
            "RiceCyc: CPD-690"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H68CoN11O15",
        "id": "cpd03916",
        "inchikey": "OCNLJCZKGHKJGF-NQYRMHKHSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1182.0,
        "name": "Adenosyl cobyrinate diamide",
        "notes": [
            "GC"
        ],
        "pka": "1:59:3.31;1:68:4.33;1:70:3.72;1:72:4.03;1:74:4.74",
        "pkb": "1:3:7.08;1:4:8.75;1:5:7.92",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(=O)[O-])[C@@]6(C)CCC(=O)[O-])[C@]6(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adcobhex",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosyl cobyrinate hexaamide; Adenosylcobyric acid; adenosyl-cobyrate; adenosyl-cobyric acid; adenosylcobyrate; adenosylcobyric acid",
            "BiGG: adcobhex",
            "KEGG: C06507",
            "MetaCyc: CPD-691",
            "RiceCyc: CPD-691",
            "iAF692: adcobhex"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H76CoN15O11",
        "id": "cpd03917",
        "inchikey": "AXZSUSWNAXMBBB-NQYRMHKHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1182.0,
        "name": "Adenosylcobyric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:55:12.60;1:70:4.27",
        "pkb": "1:3:7.09;1:4:8.78;1:5:7.93;1:55:-3.85;1:77:-7.47;1:78:-1.09;1:81:3.66",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)[O-])[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adocbi",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosyl cobinamide; Adenosylcobinamide; AdoCbi; adenosylcobinamide",
            "BiGG: adocbi",
            "ChlamyCyc: ADENOSYLCOBINAMIDE",
            "EcoCyc: ADENOSYLCOBINAMIDE",
            "KEGG: C06508",
            "MetaCyc: ADENOSYLCOBINAMIDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H84CoN16O11",
        "id": "cpd03918",
        "inchikey": "KQXSPGAEBZWHMC-QMUWONGRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1240.0,
        "name": "Adenosyl cobinamide",
        "notes": [
            "GC"
        ],
        "pka": "1:46:14.00;1:55:12.47",
        "pkb": "1:3:7.11;1:4:8.78;1:5:7.94;1:46:-3.65;1:55:-3.85;1:77:-7.47;1:78:-1.09;1:83:3.94",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adocbip",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosyl cobinamide phosphate; Adenosylcobinamide phosphate; adenosyl-cobinamide phosphate; adenosylcobinamide-P",
            "BiGG: adocbip",
            "EcoCyc: ADENOSYLCOBINAMIDE-P",
            "KEGG: C06509",
            "MetaCyc: ADENOSYLCOBINAMIDE-P",
            "RiceCyc: ADENOSYLCOBINAMIDE-P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H83CoN16O14P",
        "id": "cpd03919",
        "inchikey": "MQCMBMUJJHSGIF-QMUWONGRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1318.0,
        "name": "Adenosyl cobinamide phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:69:1.51;1:70:6.45",
        "pkb": "1:2:7.21;1:3:8.78;1:4:7.97;1:85:-7.47;1:86:-1.09;1:89:3.93",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])[O-])[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "agdpcbi",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosine-GDP-cobinamide; Adenosylcobinamide-GDP; adenosylcobinamide-GDP",
            "BiGG: agdpcbi",
            "EcoCyc: ADENOSYLCOBINAMIDE-GDP",
            "KEGG: C06510",
            "MetaCyc: ADENOSYLCOBINAMIDE-GDP",
            "RiceCyc: ADENOSYLCOBINAMIDE-GDP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H95CoN21O21P2",
        "id": "cpd03920",
        "inchikey": "IQTYKHRKNGVJEO-RRMAJTJESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1663.0,
        "name": "Adenosylcobinamide-GDP",
        "notes": [
            "GC"
        ],
        "pka": "1:89:1.85;1:93:2.28;1:111:10.18",
        "pkb": "1:3:7.12;1:4:8.77;1:5:7.95;1:77:-3.41;1:83:4.93",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])OP(=O)([O-])OC[C@H]6O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)[C@H](O)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guattegaumerine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-1,2,3,4-tetrahydro-1-[ [4-[2-hydroxy-5-[ [ (1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl ]methyl ]phenoxy ]phenyl ]methyl ]-6-methoxy-2-methyl-7-isoquinolinol; Guattegaumerine; N,N'-Dimethyllindoldhamine; guattegaumerine",
            "KEGG: C06511",
            "MetaCyc: CPD-8925",
            "PlantCyc: CPD-8925",
            "SoyCyc: CPD-8925"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 269.0,
        "deltagerr": 5.95,
        "formula": "C36H42N2O6",
        "id": "cpd03921",
        "inchikey": "FDABVSXGAMFQQH-LOYHVIPDSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Guattegaumerine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.43;1:24:8.80;1:42:9.85",
        "pkb": "1:6:7.55;1:14:-5.08;1:17:-5.11;1:21:-4.32;1:24:-6.30;1:33:8.14;1:42:-5.08;1:43:-5.67",
        "smiles": "COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CC[NH+]4C)ccc3O)cc1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Norberbamunine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Norberbamunine",
            "KEGG: C06512"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 248.2,
        "deltagerr": 4.82,
        "formula": "C35H40N2O6",
        "id": "cpd03922",
        "inchikey": "MLNXJBWXCQOCIN-URLMMPGGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "2'-Norberbamunine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.44;1:24:8.44;1:41:9.87",
        "pkb": "1:6:7.66;1:14:-5.08;1:17:-5.58;1:21:-4.13;1:24:-6.30;1:33:8.97;1:41:-5.08;1:42:-5.00",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CC[NH+]4C)ccc3O)cc1)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Obamegine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Obamegine; Obamegine; Stepholine",
            "KEGG: C06513"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H40N2O6",
        "id": "cpd03923",
        "inchikey": "XGEAUXVPBXUBKN-WUFINQPMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Obamegine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.37;1:37:8.71",
        "pkb": "1:5:-4.91;1:8:7.22;1:13:-5.43;1:19:-5.35;1:24:-5.84;1:31:-4.29;1:34:8.09;1:37:-6.30",
        "smiles": "COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)[NH+](C)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromoline",
            "KEGG: C06514"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H40N2O6",
        "id": "cpd03924",
        "inchikey": "ZVVVPJJQRQNTAT-URLMMPGGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Aromoline",
        "notes": [
            "GC"
        ],
        "pka": "1:18:8.69;1:40:9.30",
        "pkb": "1:2:7.53;1:18:-6.30;1:19:-4.16;1:29:8.08;1:38:-4.72;1:40:-5.46;1:41:-5.24;1:43:-5.76",
        "smiles": "COc1cc2c3cc1Oc1cc4c(c(OC)c1O)CC[NH+](C)[C@@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnoline",
            "KEGG: C06515"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 269.0,
        "deltagerr": 5.95,
        "formula": "C36H42N2O6",
        "id": "cpd03925",
        "inchikey": "FDABVSXGAMFQQH-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Magnoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.43;1:24:8.80;1:42:9.85",
        "pkb": "1:6:7.55;1:14:-5.08;1:17:-5.11;1:21:-4.32;1:24:-6.30;1:33:8.14;1:42:-5.08;1:43:-5.67",
        "smiles": "COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(O)c(OC)cc5CC[NH+]4C)ccc3O)cc1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Norreticuline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-norreticuline; (R)-Norreticuline; (R)-norreticuline; N-Norreticuline",
            "KEGG: C06516",
            "MetaCyc: CPD-19605"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.08,
        "deltagerr": 2.95,
        "formula": "C18H22NO4",
        "id": "cpd03926",
        "inchikey": "FVEMXQCEJGGXJB-CQSZACIVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "N-Norreticuline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.39;1:21:9.79",
        "pkb": "1:8:8.62;1:13:-5.08;1:14:-5.39;1:21:-5.10;1:22:-4.77",
        "smiles": "COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-6-O-Methylnorlaudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3'-Hydroxycoclaurine; (S)-6-O-Methylnorlaudanosoline",
            "KEGG: C06517; C06519"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.41,
        "deltagerr": 2.31,
        "formula": "C17H20NO4",
        "id": "cpd03927",
        "inchikey": "RHMGJTZOFARRHB-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "(S)-6-O-Methylnorlaudanosoline",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.45;1:21:10.24;1:22:12.90",
        "pkb": "1:8:8.56;1:13:-5.08;1:14:-5.17;1:21:-6.29;1:22:-6.26",
        "smiles": "COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Nororientaline",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Nororientaline; (S)-norreticuline",
            "KEGG: C06518",
            "MetaCyc: CPD-15799"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.08,
        "deltagerr": 2.95,
        "formula": "C18H22NO4",
        "id": "cpd03928",
        "inchikey": "WQTCGADWPORGNB-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "(S)-Nororientaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.88;1:22:10.48",
        "pkb": "1:8:8.63;1:13:-5.08;1:14:-5.41;1:21:-4.80;1:22:-5.07",
        "smiles": "COc1cc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc32)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3'-Hydroxycoclaurine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H19NO4",
        "id": "cpd03929",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "(S)-3'-Hydroxycoclaurine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(S)-Norreticuline",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Norreticuline",
            "KEGG: C06520"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -44.76,
        "deltagerr": 2.41,
        "formula": "C18H22NO4",
        "id": "cpd03930",
        "inchikey": "FVEMXQCEJGGXJB-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "(S)-Norreticuline",
        "notes": [
            "GC"
        ],
        "pka": "1:13:10.39;1:21:9.79",
        "pkb": "1:8:8.62;1:13:-5.08;1:14:-5.39;1:21:-5.10;1:22:-4.77",
        "smiles": "COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cuskhygrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cuscohygrine; Cuskhygrine",
            "KEGG: C06521"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 40.5,
        "deltagerr": 2.0,
        "formula": "C13H26N2O",
        "id": "cpd03931",
        "inchikey": "ZEBIACKKLGVLFZ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Cuskhygrine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.50",
        "pkb": "1:6:-8.61;1:10:9.13;1:11:8.22",
        "smiles": "C[NH+]1CCCC1CC(=O)CC1CCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strychnine",
        "abstract_compound": null,
        "aliases": [
            "Name: Strychnine",
            "KEGG: C06522"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23N2O2",
        "id": "cpd03932",
        "inchikey": "QMGVPVSNSZLJIA-FVWCLLPLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Strychnine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:17.24",
        "pkb": "1:8:9.27;1:21:-5.51;1:22:-3.06",
        "smiles": "O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coniine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Coniine; Cicutin; Coniine; cicutin; cicutine; coniine; d-Conicine",
            "KEGG: C06523",
            "MetaCyc: CPD-9425",
            "PlantCyc: CPD-9425"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 182.12,
        "deltagerr": 2.13,
        "formula": "C8H18N",
        "id": "cpd03933",
        "inchikey": "NDNUANOUGZGEPO-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "Coniine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:10.58",
        "smiles": "CCC[C@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nornicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nornicotine; nornicotine",
            "AraCyc: CPD-2748",
            "KEGG: C06524",
            "MetaCyc: CPD-2748",
            "PlantCyc: CPD-2748",
            "RiceCyc: CPD-2748"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 168.69,
        "deltagerr": 2.21,
        "formula": "C9H13N2",
        "id": "cpd03934",
        "inchikey": "MYKUKUCHPMASKF-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Nornicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:9.92;1:10:3.12",
        "smiles": "c1cncc([C@@H]2CCC[NH2+]2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentianine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentianine",
            "KEGG: C06525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.7,
        "deltagerr": 1.65,
        "formula": "C10H9NO2",
        "id": "cpd03935",
        "inchikey": "DFNZYFAJQPLJFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Gentianine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-8.09;1:12:3.01",
        "smiles": "C=Cc1cncc2c1CCOC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Quinine; Quinine; chinine; quinine",
            "KEGG: C06526",
            "MetaCyc: QUININE",
            "PlantCyc: QUININE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25N2O2",
        "id": "cpd03936",
        "inchikey": "LOUPRKONTZGTKE-WZBLMQSHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Quinine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.89",
        "pkb": "1:8:4.02;1:11:-3.28;1:14:-5.75;1:15:9.05",
        "smiles": "C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Quinidine; (+)-quinidine; (8R,9S)-quinidine; (R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol; (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol; (S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol; 6-methoxy--(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol; Quinidine; alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol; auriquin; beta-quinine; conchinine; conquinine; pitayine; quinicardine; quinidine; quiniduran",
            "KEGG: C06527",
            "MetaCyc: CPD-9846",
            "PlantCyc: CPD-9846"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25N2O2",
        "id": "cpd03937",
        "inchikey": "LOUPRKONTZGTKE-ILWKUFEGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Quinidine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.89",
        "pkb": "1:8:4.02;1:11:-3.28;1:14:-5.75;1:15:9.05",
        "smiles": "C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinchonine",
        "abstract_compound": null,
        "aliases": [
            "Name: (9S)-Cinchonan-9-ol; Cinchonine; cinchonine",
            "KEGG: C06528",
            "MetaCyc: CPD-9847",
            "PlantCyc: CPD-9847"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N2O",
        "id": "cpd03938",
        "inchikey": "KMPWYEUPVWOPIM-QZCPTFHJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Cinchonine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.88",
        "pkb": "1:2:9.15;1:8:-3.29;1:19:3.86",
        "smiles": "C=C[C@@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cupreine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cupreine",
            "KEGG: C06530"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N2O2",
        "id": "cpd03939",
        "inchikey": "VJFMSYZSFUWQPZ-BPBOJLQBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Cupreine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.95;1:23:9.76",
        "pkb": "1:2:8.95;1:8:-3.28;1:19:4.03;1:23:-5.49",
        "smiles": "C=C[C@H]1C[NH+]2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Erythroidine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Erythroidine",
            "KEGG: C06531"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd03940",
        "inchikey": "IXPDLJKEPLTCOU-FFSVYQOJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "alpha-Erythroidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:9.26;1:17:-4.51;1:19:-7.34",
        "smiles": "CO[C@H]1C=CC2=CC[NH+]3CC[C@@H]4COC(=O)C=C4[C@]23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Erythroidine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Erythroidine",
            "KEGG: C06532"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd03941",
        "inchikey": "PXWINCSLFXUWBZ-BBRMVZONSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "beta-Erythroidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:9.12;1:17:-4.51;1:19:-7.12",
        "smiles": "CO[C@H]1C=CC2=CC[NH+]3CCC4=C(CC(=O)OC4)[C@]23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Papaverine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline; Papaverine; n-methyltetrahydropapaverine; papaverine",
            "KEGG: C06533",
            "MetaCyc: CPD-15742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.71,
        "deltagerr": 3.81,
        "formula": "C20H21NO4",
        "id": "cpd03942",
        "inchikey": "XQYZDYMELSJDRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Papaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:6.03;1:13:-5.60;1:14:-6.79;1:22:-5.09;1:23:-4.53",
        "smiles": "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heroin",
        "abstract_compound": null,
        "aliases": [
            "Name: Diacetylmorphine; Diamorphine; Heroin",
            "KEGG: C06534"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24NO5",
        "id": "cpd03943",
        "inchikey": "GVGLGOZIDCSQPN-PVHGPHFFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Heroin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-5.44;1:18:9.10;1:25:-6.89;1:27:-7.56",
        "smiles": "CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Physostigmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Antilirium; Calabarine; Erserine; Eserine; Esromiotin; Ezerin; Fysostigmin; Physostigmine; Physostol; eserine; physostigmine",
            "KEGG: C06535",
            "MetaCyc: CPD-12048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.15,
        "deltagerr": 3.75,
        "formula": "C15H21N3O2",
        "id": "cpd03944",
        "inchikey": "PIJVFDBKTWXHHD-HIFRSBDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Physostigmine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.77",
        "pkb": "1:8:-3.46;1:9:6.59",
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Harmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Harmaline; harmaline",
            "EcoCyc: CPD-9939",
            "KEGG: C06536",
            "MetaCyc: CPD-9939",
            "PlantCyc: CPD-9939"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 171.91,
        "deltagerr": 3.06,
        "formula": "C13H15N2O",
        "id": "cpd03945",
        "inchikey": "RERZNCLIYCABFS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Harmaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.95",
        "pkb": "1:12:7.96;1:15:-6.67",
        "smiles": "COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Harmalol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-4,9-dihydro-3H-beta-carbolin-7-ol; Harmalol; harmalol",
            "KEGG: C06537",
            "MetaCyc: CPD-9938",
            "PlantCyc: CPD-9938"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 148.59,
        "deltagerr": 3.37,
        "formula": "C12H13N2O",
        "id": "cpd03946",
        "inchikey": "RHVPEFQDYMMNSY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Harmalol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.96;1:15:9.53",
        "pkb": "1:13:7.89;1:15:-5.53",
        "smiles": "CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Harmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Harmine; harmine",
            "KEGG: C06538",
            "MetaCyc: CPD-9940",
            "PlantCyc: CPD-9940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.77,
        "deltagerr": 2.25,
        "formula": "C13H12N2O",
        "id": "cpd03947",
        "inchikey": "BXNJHAXVSOCGBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Harmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.54",
        "pkb": "1:12:6.15;1:15:-5.00",
        "smiles": "COc1ccc2c(c1)[nH]c1c(C)nccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reserpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Reserpine; apoplon; raudixin; reserpin; reserpine; serpalan; serpasil",
            "KEGG: C06539",
            "MetaCyc: CPD-21281"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -128.86,
        "deltagerr": 4.69,
        "formula": "C33H41N2O9",
        "id": "cpd03948",
        "inchikey": "QEVHRUUCFGRFIF-MDEJGZGSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Reserpine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.29",
        "pkb": "1:12:7.02;1:22:-4.88;1:28:-3.98;1:33:-6.98;1:39:-4.49;1:40:-5.24;1:41:-5.70",
        "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rescinnamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rescinnamine",
            "KEGG: C06540"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -108.08,
        "deltagerr": 4.73,
        "formula": "C35H43N2O9",
        "id": "cpd03949",
        "inchikey": "SZLZWPPUNLXJEA-QEGASFHISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "Rescinnamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.29",
        "pkb": "1:12:7.02;1:22:-4.87;1:28:-3.97;1:33:-6.88;1:41:-4.49;1:43:-5.24;1:45:-5.69",
        "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deserpidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Deserpidine",
            "KEGG: C06541"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -104.03,
        "deltagerr": 4.44,
        "formula": "C32H39N2O8",
        "id": "cpd03950",
        "inchikey": "CVBMAZKKCSYWQR-WCGOZPBSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Deserpidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.37",
        "pkb": "1:11:7.14;1:23:-7.34;1:25:-4.02;1:36:-6.75;1:37:-4.59;1:39:-5.06;1:40:-5.60",
        "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ajmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Ajmaline; ajmaline",
            "KEGG: C06542",
            "MetaCyc: CPD-4242",
            "PlantCyc: CPD-4242"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27N2O2",
        "id": "cpd03951",
        "inchikey": "CJDRUOGAGYHKKD-PASLEFEKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Ajmaline",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.28;1:24:14.33",
        "pkb": "1:7:0.38;1:12:7.20;1:21:-3.53;1:24:-3.11",
        "smiles": "CCC1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)[NH+]3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Solanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-Solanid-5-en-3-ol; Solanid-5-en-3beta-ol; Solanidine; Solatubine; solanidin; solanidine",
            "KEGG: C06543",
            "MetaCyc: CPD-9217",
            "PlantCyc: CPD-9217"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 35.6,
        "deltagerr": 8.21,
        "formula": "C27H44NO",
        "id": "cpd03952",
        "inchikey": "JVKYZPBMZPJNAJ-OQFNDJACSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Solanidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.20",
        "pkb": "1:13:-1.40;1:21:12.47",
        "smiles": "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Veratridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Veratridine",
            "KEGG: C06544"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H52NO11",
        "id": "cpd03953",
        "inchikey": "FVECELJHCSPHKY-UIHGVQCZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "Veratridine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.42;1:18:13.85;1:20:10.88;1:25:15.06;1:27:12.31;1:32:13.07",
        "pkb": "1:5:-4.47;1:14:-3.54;1:18:-3.56;1:20:-4.60;1:25:-3.32;1:27:-3.90;1:28:8.77;1:32:-3.57",
        "smiles": "COc1ccc(C(=O)OC2CCC3(C)C4CCC5[C@@]3(C[C@@]3(O)C6C[NH+]7CC(C)CCC7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@]24O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Conessine",
        "abstract_compound": null,
        "aliases": [
            "Name: Conessine; Wrightine",
            "KEGG: C06545"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H42N2",
        "id": "cpd03954",
        "inchikey": "GPLGAQQQNWMVMM-MYAJQUOBSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Conessine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:10.53;1:24:9.91",
        "smiles": "C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mescaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Mescaline",
            "KEGG: C06546"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 65.37,
        "deltagerr": 2.53,
        "formula": "C11H18NO3",
        "id": "cpd03955",
        "inchikey": "RHCSKNNOAZULRK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Mescaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.07;1:6:-4.50;1:8:-5.65;1:15:9.77",
        "smiles": "COc1cc(CC[NH3+])cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylene; elayl; ethene; ethylene; olefiant gas",
            "AraCyc: ETHYLENE-CMPD",
            "BrachyCyc: ETHYLENE-CMPD",
            "ChlamyCyc: ETHYLENE-CMPD",
            "KEGG: C06547",
            "MetaCyc: ETHYLENE-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.41,
        "deltagerr": 0.71,
        "formula": "C2H4",
        "id": "cpd03956",
        "inchikey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 28.0,
        "name": "Ethylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-epoxyethane; Ethylene oxide; ethylene oxide; oxirane",
            "KEGG: C06548",
            "MetaCyc: CPD-19003",
            "TS_Athaliana: met317_c",
            "iRS1563: M_C06548_c",
            "iRS1597: C06548_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.41,
        "deltagerr": 1.09,
        "formula": "C2H4O",
        "id": "cpd03957",
        "inchikey": "IAYPIBMASNFSPL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.0,
        "name": "Ethylene oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.15",
        "smiles": "C1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arsonoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsonoacetate; arsonoacetate",
            "KEGG: C06550",
            "MetaCyc: CPD-762"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3AsO5",
        "id": "cpd03958",
        "inchikey": "SIYRQHPXBLWQRE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Arsonoacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:8.55;1:4:4.19;1:7:2.85",
        "pkb": "",
        "smiles": "O=C([O-])C[As](=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "atrz",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine; 2-chloro-4-ethyl-amino-6-isopropylamino-s-triazine; Atrazine; atrazine",
            "BiGG: atrz",
            "KEGG: C06551",
            "MetaCyc: ATRAZINE",
            "iAF692: atrz"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.03,
        "deltagerr": 2.37,
        "formula": "C8H14ClN5",
        "id": "cpd03959",
        "inchikey": "MXWJVTOOROXGIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "Atrazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.48;1:9:15.84",
        "pkb": "1:2:4.20;1:3:-8.14;1:4:-8.92;1:8:-2.16;1:9:-8.42",
        "smiles": "CCNc1nc(Cl)nc(NC(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hatrz",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-(ethylamino)-6-(isopropylamino)-s-triazine; 4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine; 4-(ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine; 4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol; Hydroxyatrazine; hydroxyatrazine; hydroxydechloroatrazine",
            "BiGG: hatrz",
            "KEGG: C06552",
            "MetaCyc: HYDROXYATRAZINE",
            "iAF692: hatrz"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.91,
        "deltagerr": 2.34,
        "formula": "C8H15N5O",
        "id": "cpd03960",
        "inchikey": "NFMIMWNQWAWNDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Hydroxyatrazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.56;1:9:17.03;1:10:14.16",
        "pkb": "1:2:-9.06;1:3:-2.72;1:4:-8.94;1:8:3.99;1:9:-8.44;1:10:-6.95",
        "smiles": "CCNc1nc(O)nc(NC(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Isopropylammelide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxy-6-(isopropylamino)-s-triazine; 6-(isopropylamino)-1,3,5-triazine-2,4-diol; N-Isopropylammelide; N-isopropylammelide; OOIT",
            "KEGG: C06553",
            "MetaCyc: N-ISOPROPYLAMMELIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.06,
        "deltagerr": 2.15,
        "formula": "C6H10N4O2",
        "id": "cpd03961",
        "inchikey": "DBFMBHXVWIURSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "N-Isopropylammelide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.04;1:9:13.73;1:10:16.49",
        "pkb": "1:2:-0.26;1:3:-6.74;1:4:-9.71;1:9:-6.64;1:10:-6.64",
        "smiles": "CC(C)Nc1nc(O)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanuric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5-triazine-2,4,6(1H,3H,5H)-trione; 1,3,5-triazine-2,4,6-triol; 2,4,6-trihydroxy-1,3,5-triazine; 2,4,6-trihydroxy-s-triazine; Cyanuric acid; cyanurate; cyanuric acid; isocyanuric acid; pseudocyanuric acid; sym-triazine-2,4,6-triol; sym-triazinetriol; triazine-2,4,6(1H,3H,5H)-trione; triazine-2,4,6-triol; triazinetriol; triazinetrione; tricarbimide; tricyanic acid; trihydroxy-1,3,5-triazine; trihydroxycyanidine",
            "KEGG: C06554",
            "MetaCyc: CYANURIC-ACID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.4,
        "deltagerr": 1.65,
        "formula": "C3H3N3O3",
        "id": "cpd03962",
        "inchikey": "ZFSLODLOARCGLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Cyanuric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.59;1:8:14.88;1:9:16.16",
        "pkb": "1:2:-3.79;1:4:-6.32;1:8:-6.32;1:9:-6.32",
        "smiles": "Oc1nc(O)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biuret",
        "abstract_compound": null,
        "aliases": [
            "Name: Biuret; allophanamide; biuret; carbamylurea; imidodicarbonic diamide",
            "EcoCyc: CPD-809",
            "KEGG: C06555",
            "MetaCyc: CPD-809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.38,
        "deltagerr": 1.54,
        "formula": "C2H5N3O2",
        "id": "cpd03963",
        "inchikey": "OHJMTUPIZMNBFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Biuret",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.61;1:3:11.80",
        "pkb": "1:7:-8.10",
        "smiles": "NC(=O)NC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deisopropylatrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-ethylamino-6-amino-s-triazine; CEAT; Deisopropylatrazine; deethylsimazine; deisopropylatrazine",
            "CornCyc: CPD-805",
            "KEGG: C06556",
            "MetaCyc: CPD-805"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.79,
        "deltagerr": 2.19,
        "formula": "C5H8ClN5",
        "id": "cpd03964",
        "inchikey": "IVENSCMCQBJAKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Deisopropylatrazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.94;1:9:16.38",
        "pkb": "1:2:4.41;1:3:-7.98;1:4:-8.39;1:8:-1.98;1:9:-8.41",
        "smiles": "CCNc1nc(N)nc(Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deisopropylhydroxyatrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-amino-6-isopropylamino-s-triazine; 2-hydroxy-4-ethylamino-6-amino-s-triazine; Deisopropylhydroxyatrazine; N-ethylammeline; OAIT; OEAT; deethylhydroxyatrazine; deisopropylhydroxyatrazine",
            "CornCyc: CPD-806",
            "KEGG: C06557",
            "MetaCyc: CPD-806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.67,
        "deltagerr": 2.16,
        "formula": "C5H9N5O",
        "id": "cpd03965",
        "inchikey": "XRVCXZWINJOORX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Deisopropylhydroxyatrazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.01;1:9:17.56;1:10:14.35",
        "pkb": "1:2:-8.92;1:3:-2.56;1:4:-8.40;1:8:4.17;1:9:-8.43;1:10:-6.95",
        "smiles": "CCNc1nc(N)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine; N-Ethylammelide; N-ethylammelide; OOET",
            "KEGG: C06558",
            "MetaCyc: CPD-807"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.87,
        "deltagerr": 2.14,
        "formula": "C5H8N4O2",
        "id": "cpd03966",
        "inchikey": "ILHRXTGGTUPFJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.75;1:9:13.85;1:10:15.20",
        "pkb": "1:2:-6.72;1:3:-0.23;1:4:-9.20;1:9:-6.64;1:10:-6.64",
        "smiles": "CCNc1nc(O)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deethylatrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-amino-6-isopropylamino-s-triazine; 6-chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine; CIAT; Deethylatrazine; deethylatrazine",
            "CornCyc: CPD-801",
            "KEGG: C06559",
            "MetaCyc: CPD-801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.6,
        "deltagerr": 2.21,
        "formula": "C6H10ClN5",
        "id": "cpd03967",
        "inchikey": "DFWFIQKMSFGDCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Deethylatrazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.58;1:9:16.30",
        "pkb": "1:2:4.38;1:3:-8.01;1:4:-8.90;1:8:-2.01;1:9:-8.42",
        "smiles": "CC(C)Nc1nc(N)nc(Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deisopropyldeethylatrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4,6-diamino-1,3,5-triazine; 2-chloro-4,6-diamino-s-triazine; 6-Chloro-2,4-diamino-1,3,5-triazine; CAAT; Deisopropyldeethylatrazine; Desethyl-desisopropyl-atrazine",
            "KEGG: C06560",
            "MetaCyc: CPD-9356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.36,
        "deltagerr": 2.2,
        "formula": "C3H4ClN5",
        "id": "cpd03968",
        "inchikey": "FVFVNNKYKYZTJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Deisopropyldeethylatrazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.26;1:8:16.57",
        "pkb": "1:2:4.58;1:3:-1.84;1:4:-8.38;1:7:-7.84;1:8:-8.38",
        "smiles": "Nc1nc(N)nc(Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosalipurpol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4, 4',6'-tetrahydroxychalcone; 2',4,4',6'-Tetrahydroxychalcone; Chalconaringenin; Isosalipurpol; Naringenin chalcone; naringenin chalcone",
            "AraCyc: APIGENIN",
            "BrachyCyc: APIGENIN",
            "ChlamyCyc: APIGENIN",
            "KEGG: C06561",
            "MetaCyc: APIGENIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.74,
        "deltagerr": 2.44,
        "formula": "C15H11O5",
        "id": "cpd03969",
        "inchikey": "YQHMWTPYORBCMF-ZZXKWVIFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Isosalipurpol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:8.18;1:10:6.99;1:12:9.72;1:20:9.00",
        "pkb": "1:6:-7.59;1:8:-6.62;1:10:-6.62;1:12:-6.33;1:20:-6.35",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)c1c([O-])cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cianidanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Catechin; (+)-catechin; (2R,3S)-(+)-Catechin; (2R,3S)-Catechin; (2R,3S)-catechin; (2R-trans)- 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol; (2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol; 2,3-trans-catechin; Cianidanol; Cyanidanol; D-Catechin; cianidanol",
            "AraCyc: CPD-1961",
            "BrachyCyc: CPD-1961",
            "KEGG: C06562",
            "MaizeCyc: CPD-1961",
            "MetaCyc: CPD-1961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.13,
        "deltagerr": 3.12,
        "formula": "C15H14O6",
        "id": "cpd03970",
        "inchikey": "PFTAWBLQPZVEMU-DZGCQCFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Cianidanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.09;1:15:10.80;1:18:12.65;1:20:9.62;1:21:9.00",
        "pkb": "1:3:-4.92;1:9:-3.29;1:15:-6.30;1:18:-6.29;1:20:-5.43;1:21:-5.38",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Genistein",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5,7-trihydroxyisoflavone; 5,7,4'-Trihydroxyisoflavone; 5,7,4'-trihydroxyisoflavone; 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one; Genistein; genistein",
            "AraCyc: CPD-3141",
            "BrachyCyc: CPD-3141",
            "ChlamyCyc: CPD-3141",
            "KEGG: C06563",
            "MetaCyc: CPD-3141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 2.49,
        "formula": "C15H9O5",
        "id": "cpd03971",
        "inchikey": "TZBJGXHYKVUXJN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Genistein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.09;1:13:6.55;1:20:9.03",
        "pkb": "1:3:-5.35;1:10:-8.33;1:12:-6.38;1:13:-7.69;1:20:-6.00",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin N",
        "abstract_compound": null,
        "aliases": [
            "Name: Adicillin; Penicillin N; penicillin N",
            "AraCyc: PENICILLIN-N",
            "CornCyc: PENICILLIN-N",
            "KEGG: C06564",
            "MaizeCyc: PENICILLIN-N",
            "MetaCyc: PENICILLIN-N"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -199.54,
        "deltagerr": 1.85,
        "formula": "C14H20N3O6S",
        "id": "cpd03972",
        "inchikey": "MIFYHUACUWQUKT-GPUHXXMPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Penicillin N",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.47;1:6:12.10;1:15:1.83;1:24:3.61",
        "pkb": "1:9:-1.57;1:14:9.23",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DAOC",
        "abstract_compound": null,
        "aliases": [
            "Name: DAOC; Deacetoxycephalosporin C; deacetoxycephalosporin C",
            "KEGG: C06565",
            "MetaCyc: DEACETOXYCEPHALOSPORIN-C"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -182.87,
        "deltagerr": 1.92,
        "formula": "C14H18N3O6S",
        "id": "cpd03973",
        "inchikey": "NNQIJOYQWYKBOW-JWKOBGCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "DAOC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.73;1:7:12.04;1:14:3.63;1:23:1.84",
        "pkb": "1:17:-1.57;1:22:9.23",
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephamycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephamycin C; cephamycin C",
            "KEGG: C06566",
            "MetaCyc: CPD-9123"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -289.68,
        "deltagerr": 2.17,
        "formula": "C16H21N4O9S",
        "id": "cpd03974",
        "inchikey": "LXWBXEWUSAABOA-VXSYNFHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 445.0,
        "name": "Cephamycin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:11.11;1:18:3.45;1:25:14.64;1:29:1.63",
        "pkb": "1:7:-5.91;1:16:-1.86;1:28:9.22",
        "smiles": "CO[C@@]1(NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Carbamoyl-deacetylcephalosporin C",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Carbamoyl-deacetylcephalosporin C; O-carbamoyl-deacetylcephalosporin C",
            "KEGG: C06568",
            "MetaCyc: CPD-9124"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -265.16,
        "deltagerr": 2.1,
        "formula": "C15H19N4O8S",
        "id": "cpd03975",
        "inchikey": "LSRDVUINCBDNAZ-JWKOBGCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "O-Carbamoyl-deacetylcephalosporin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.71;1:10:11.89;1:13:3.46;1:21:14.79;1:27:1.83",
        "pkb": "1:18:-1.57;1:26:9.22",
        "smiles": "NC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-alpha-hydroxy-O-carbamoyl-deacetylcephalosporin C; 7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C; 7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C",
            "KEGG: C06569",
            "MetaCyc: CPD-9125"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -304.33,
        "deltagerr": 2.13,
        "formula": "C15H19N4O9S",
        "id": "cpd03976",
        "inchikey": "JMCGENBWRIPSAH-LNSLMCEBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.43;1:8:10.45;1:15:3.39;1:23:14.79;1:28:1.73",
        "pkb": "1:8:-4.75;1:18:-2.12;1:27:9.20",
        "smiles": "NC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@](O)(NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracycline; tetracycline",
            "BiGG: ttrcyc",
            "BrachyCyc: CPD0-1414",
            "EcoCyc: CPD0-1414",
            "KEGG: C06570",
            "MetaCyc: CPD0-1414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -197.73,
        "deltagerr": 4.44,
        "formula": "C22H24N2O8",
        "id": "cpd03977",
        "inchikey": "OFVLGDICTFRJMM-WESIUVDSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "Tetracycline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.07;1:12:7.36;1:16:3.26;1:25:15.77;1:31:8.63;1:32:14.11",
        "pkb": "1:7:-4.32;1:10:9.25;1:12:-6.07;1:16:-6.47;1:26:-1.70;1:31:-6.32;1:32:-3.34",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlortetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Chlorotetracycline; 7-chlorotetracycline; Aureomycin; Chlortetracycline; aureomycin; chlorotetracycline; chlortetracycline",
            "KEGG: C06571",
            "MetaCyc: CPD-19258"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -194.39,
        "deltagerr": 4.76,
        "formula": "C22H22ClN2O8",
        "id": "cpd03978",
        "inchikey": "CYDMQBQPVICBEU-XRNKAMNCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "Chlortetracycline",
        "notes": [
            "GC"
        ],
        "pka": "1:20:8.41;1:22:7.01;1:25:2.99;1:26:15.83;1:28:13.93;1:31:12.07",
        "pkb": "1:20:-6.62;1:22:-6.19;1:25:-6.59;1:27:-1.71;1:28:-3.42;1:30:9.04;1:31:-4.32",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nystatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nystatin",
            "KEGG: C06572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 270.62,
        "deltagerr": 9.01,
        "formula": "C47H75NO17",
        "id": "cpd03979",
        "inchikey": "ZDFDJJJGIRGMBE-AFARJNEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 925.0,
        "name": "Nystatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.65;1:16:13.44;1:18:15.51;1:24:14.99;1:25:3.62;1:36:13.94;1:39:14.51",
        "pkb": "1:7:-3.78;1:12:9.11;1:16:-3.44;1:18:-3.01;1:24:-3.05;1:36:-3.22;1:39:-3.15",
        "smiles": "CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC(O)C(C(=O)[O-])C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amphotericin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Amphotericin B; amphotericin B",
            "KEGG: C06573",
            "MetaCyc: CPD-17211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -429.16,
        "deltagerr": 5.4,
        "formula": "C47H73NO17",
        "id": "cpd03980",
        "inchikey": "APKFDSVGJQXUKY-INPOYWNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 923.0,
        "name": "Amphotericin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.77;1:11:3.58;1:14:11.83;1:27:12.72;1:31:14.03;1:37:15.44;1:38:13.49",
        "pkb": "1:10:-3.04;1:14:-4.16;1:27:-3.78;1:31:-3.18;1:33:9.11;1:37:-3.15;1:38:-3.44",
        "smiles": "C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)[O-])[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ampicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid; Aminobenzylpenicillin; Ampicillin; Ampicillin Acid; Ampicillin Anhydrous; Anhydrous ampicillin; D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid; D-(-)-Ampicillin; aminobenzylpenicillin; ampicillin; ampicillin Acid; ampicillin Anhydrous; anhydrous ampicillin",
            "AraCyc: CPD-9195",
            "EcoCyc: CPD-9195",
            "KEGG: C06574",
            "MetaCyc: CPD-9195",
            "PlantCyc: CPD-9195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.7,
        "deltagerr": 1.98,
        "formula": "C16H19N3O4S",
        "id": "cpd03981",
        "inchikey": "AVKUERGKIZMTKX-NJBDSQKTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Ampicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.24;1:13:11.97",
        "pkb": "1:15:-6.99;1:16:-5.82;1:19:7.23",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Cymene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-4-isopropylbenzene; 4-isopropyltoluene; 4-methyl isopropylbenzene; cymol; dolcymene; methyl-4-(1-methylethyl)benzene; p-Cymene; p-cymene; p-isopropyltoluene; p-methyl cumene",
            "KEGG: C06575",
            "MetaCyc: CPD-1001",
            "RiceCyc: CPD-1001",
            "SorghumCyc: CPD-1001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.58,
        "deltagerr": 0.84,
        "formula": "C10H14",
        "id": "cpd03982",
        "inchikey": "HFPZCAJZSCWRBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "p-Cymene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(C(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Cumic alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-methylethyl)-benzenemethanol; 4-isopropylbenzyl alcohol; cuminic alcohol; cuminyl alcohol; p-Cumic alcohol; p-cumic alcohol",
            "BrachyCyc: CPD-1002",
            "ChlamyCyc: CPD-1002",
            "KEGG: C06576",
            "MetaCyc: CPD-1002",
            "PlantCyc: CPD-1002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.18,
        "deltagerr": 0.75,
        "formula": "C10H14O",
        "id": "cpd03983",
        "inchikey": "OIGWAXDAPKFNCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "p-Cumic alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.05",
        "pkb": "1:11:-2.78",
        "smiles": "CC(C)c1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cuminaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Isopropylbenzaldehyde; 4-isopropylbenzaldehyde; Cuminaldehyde; cumaldehyde; cuminal; cuminaldehyde; cuminic aldehyde; p-Cumic aldehyde; p-cumic aldehyde",
            "BrachyCyc: CPD-1003",
            "ChlamyCyc: CPD-1003",
            "KEGG: C06577",
            "MetaCyc: CPD-1003",
            "RiceCyc: CPD-1003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.81,
        "deltagerr": 0.79,
        "formula": "C10H12O",
        "id": "cpd03984",
        "inchikey": "WTWBUQJHJGUZCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Cuminaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.10",
        "smiles": "CC(C)c1ccc(C=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Cumate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-isopropylbenzoate; 4-isopropylbenzoic acid; cuminic acid; p-Cumate; p-cumate",
            "KEGG: C06578",
            "MetaCyc: CPD-1004",
            "RiceCyc: CPD-1004",
            "SorghumCyc: CPD-1004"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 60.34,
        "deltagerr": 0.73,
        "formula": "C10H11O2",
        "id": "cpd03985",
        "inchikey": "CKMXAIVXVKGGFM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "p-Cumate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.23",
        "pkb": "",
        "smiles": "CC(C)c1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2,3-Dihydroxy-2,3-dihydro-p-cumate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate; (5S,6R)-5,6-dihydroxy-4-isopropylcyclohexa-1,3-diene-1-carboxylate; cis-2,3-Dihydroxy-2,3-dihydro-p-cumate; cis-2,3-dihydroxy-2,3-dihydro-p-cumate; cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate",
            "KEGG: C06579",
            "MetaCyc: CPD-1005"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.36,
        "deltagerr": 1.5,
        "formula": "C10H13O4",
        "id": "cpd03986",
        "inchikey": "BUZNWVREDOAOGD-DTWKUNHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "cis-2,3-Dihydroxy-2,3-dihydro-p-cumate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.27;1:11:14.70;1:13:4.20",
        "pkb": "1:6:-3.45;1:11:-3.56",
        "smiles": "CC(C)C1=CC=C(C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxy-p-cumate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxy-p-cumate; 2,3-dihydroxy-4-(1-methylethyl)-benzoic acid; 2,3-dihydroxy-p-cumate; 4-isopropyl-o-pyrocatechuic acid",
            "KEGG: C06580",
            "MetaCyc: CPD-1006"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.15,
        "deltagerr": 1.14,
        "formula": "C10H11O4",
        "id": "cpd03987",
        "inchikey": "ZHDLAGPONFNQMZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2,3-Dihydroxy-p-cumate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.17;1:11:14.33;1:13:2.76",
        "pkb": "1:6:-6.09;1:11:-6.62",
        "smiles": "CC(C)c1ccc(C(=O)[O-])c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate; 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate",
            "KEGG: C06581",
            "MetaCyc: CPD-1007"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.79,
        "deltagerr": 1.31,
        "formula": "C10H10O6",
        "id": "cpd03988",
        "inchikey": "QIADQBIXDULDTJ-PBOULFJWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.64;1:8:3.93;1:11:3.10",
        "pkb": "1:7:-7.01;1:14:-6.49",
        "smiles": "CC(C)C(=O)/C=C/C(C(=O)[O-])=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate; 2-hydroxy-6-oxo-7-methyl-octa-2,4-dienoate; 2-hydroxy-7-methyl-6-oxo-2,4-octadienoate",
            "KEGG: C06582",
            "MetaCyc: CPD-1008"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.75,
        "deltagerr": 0.74,
        "formula": "C9H11O4",
        "id": "cpd03989",
        "inchikey": "OEUMAONYVQQDBW-LHOHZTISSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.96;1:12:3.67",
        "pkb": "1:4:-5.46;1:11:-5.99",
        "smiles": "CC(C)C(=O)/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-4-phenyl benzene; 4-Chlorobiphenyl; 4-Monochloro-biphenyl",
            "KEGG: C06584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.74,
        "deltagerr": 1.01,
        "formula": "C12H9Cl",
        "id": "cpd03990",
        "inchikey": "FPWNLURCHDRMHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "4-Chlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl",
            "KEGG: C06585"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.77,
        "deltagerr": 2.14,
        "formula": "C12H11ClO2",
        "id": "cpd03991",
        "inchikey": "AUTJOUWLKSMLFP-NWDGAFQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.27;1:13:14.76",
        "pkb": "1:8:-3.48;1:13:-3.35",
        "smiles": "O[C@H]1C=CC=C(c2ccc(Cl)cc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxy-4'-chlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxy-4'-chlorobiphenyl",
            "KEGG: C06586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.24,
        "deltagerr": 1.19,
        "formula": "C12H9ClO2",
        "id": "cpd03992",
        "inchikey": "DVSRTUCUOATCJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "2,3-Dihydroxy-4'-chlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.15;1:13:12.55",
        "pkb": "1:8:-6.39;1:13:-6.30",
        "smiles": "Oc1cccc(-c2ccc(Cl)cc2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate",
            "KEGG: C06587"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.94,
        "deltagerr": 0.84,
        "formula": "C12H8ClO4",
        "id": "cpd03993",
        "inchikey": "BKVFPMUIZMNOHF-VZLSHGEGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:11.06;1:16:3.04",
        "pkb": "1:6:-7.30;1:15:-6.36",
        "smiles": "O=C([O-])/C(O)=C/C=C\\C(=O)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-Biphenyl; 1,1'-Diphenyl; 1,1'-biphenyl; Biphenyl; Phenylbenzene; biphenyl",
            "KEGG: C06588",
            "MetaCyc: BIPHENYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.98,
        "deltagerr": 1.2,
        "formula": "C12H10",
        "id": "cpd03994",
        "inchikey": "ZUOUZKKEUPVFJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Biphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2,3-Dihydro-2,3-dihydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol; (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol; cis-2,3-Dihydro-2,3-dihydroxybiphenyl; cis-2,3-dihydro-2,3-dihydroxybiphenyl; cis-3-Phenylcyclohexa-3,5-diene-1,2-diol; cis-3-phenylcyclohexa-3,5-diene-1,2-diol",
            "CornCyc: CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL",
            "KEGG: C06589",
            "MetaCyc: CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.02,
        "deltagerr": 2.18,
        "formula": "C12H12O2",
        "id": "cpd03995",
        "inchikey": "UMAHGMFKBJHGME-NWDGAFQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "cis-2,3-Dihydro-2,3-dihydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.27;1:13:14.76",
        "pkb": "1:8:-3.48;1:13:-3.35",
        "smiles": "O[C@H]1C=CC=C(c2ccccc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NDP-N-methyl-L-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: NDP-N-methyl-L-glucosamine",
            "KEGG: C06592"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H23NO14P2R",
        "id": "cpd03996",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "NDP-N-methyl-L-glucosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.42;1:15:13.11;1:18:14.96;1:20:1.71;1:25:3.16;1:28:12.54;1:29:13.94",
        "pkb": "1:13:-3.51;1:14:8.56;1:15:-3.63;1:18:-2.98;1:28:-3.65;1:29:-3.63",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2[NH2+]C)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epsilon-Caprolactam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-azacycloheptanone; 2-oxohexamethylenimine; 2-perhydroazepinone; 6-aminocaproic acid lactam; 6-aminohexanoic acid cyclic lactam; 6-caprolactam; 6-hexanelactam; E-caprolactam; aminocaproic lactam; cyclohexanone iso-oxime; epsilon-Caprolactam; epsilon-caprolactam; gamma-caprolactam; hexahydro-2-azepinone; hexahydro-2H-Azepin-2-one; hexahydro-2H-azepin-2-one; hexannic acid; hexanoic acid-6-amino-lactam; hexanolactam; perhydroazepin-2-one",
            "KEGG: C06593",
            "MetaCyc: CPD-883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.46,
        "deltagerr": 1.12,
        "formula": "C6H11NO",
        "id": "cpd03997",
        "inchikey": "JBKVHLHDHHXQEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "epsilon-Caprolactam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.99",
        "pkb": "1:4:-1.44",
        "smiles": "O=C1CCCCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichlorobenzene A",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4-TCB; 1,2,4-Trichlorobenzene; 1,2,4-trichlorobenzene; Trichlorobenzene A",
            "KEGG: C06594",
            "MetaCyc: 124-TCB",
            "iRS1563: M_C06594_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.67,
        "deltagerr": 0.71,
        "formula": "C6H3Cl3",
        "id": "cpd03998",
        "inchikey": "PBKONEOXTCPAFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Trichlorobenzene A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzene hexachloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,5,6-Hexachlorocyclohexane; BHC; Benzene hexachloride; Lindane; beta-HCH; beta-hexachlorocyclohexane; beta-lindane; gamma-BHC; gamma-HCH; gamma-Hexachlorocyclohexane; gamma-hexachlorocyclohexane; gamma-lindane; lindane",
            "KEGG: C07075; C18738",
            "MetaCyc: BETA-HCH; CPD-21372; GAMMA-HCH"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.64,
        "deltagerr": 4.38,
        "formula": "C6H6Cl6",
        "id": "cpd03999",
        "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Benzene hexachloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Pentachlorocyclohexene",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-PCCH; gamma-Pentachlorocyclohexene; gamma-pentachlorocyclohexane; gamma-pentachlorocyclohexene",
            "KEGG: C06596",
            "MetaCyc: GAMMA-PENTACHLOROCYCLOHEXANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.98,
        "deltagerr": 2.99,
        "formula": "C6H5Cl5",
        "id": "cpd04000",
        "inchikey": "MQYAVRUCONBHOR-JSTMLOLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "gamma-Pentachlorocyclohexene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,4,6-Tetrachloro-1,4-cyclohexadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene; 1,3,4,6-Tetrachloro-1,4-cyclohexadiene; 1,3,4,6-tetrachloro-1,4-cyclohexadiene; 1,4-TCDN",
            "KEGG: C06597",
            "MetaCyc: CPD-15",
            "iRS1563: M_C06597_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.68,
        "deltagerr": 1.93,
        "formula": "C6H4Cl4",
        "id": "cpd04001",
        "inchikey": "HKAJKOBDBFGGIU-AWFVSMACSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "1,3,4,6-Tetrachloro-1,4-cyclohexadiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C[C@@H](Cl)C(Cl)=C[C@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Trichloro-2,5-cyclohexadiene-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,4R)-2,4,5-trichloro-2,5-cyclohexadiene-1-diol; 1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene; 2,4,5-DNOL; 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol; 2,4,5-trichloro-2,5-cyclohexadiene-1-diol",
            "KEGG: C06598",
            "MetaCyc: 245-DNOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.54,
        "deltagerr": 1.51,
        "formula": "C6H5Cl3O",
        "id": "cpd04002",
        "inchikey": "KRQUJBMPSDPYMT-CVYQJGLWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "2,4,5-Trichloro-2,5-cyclohexadiene-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.27",
        "pkb": "1:4:-3.55",
        "smiles": "O[C@H]1C=C(Cl)[C@H](Cl)C=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dichloro-2,5-cyclohexadiene-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,4S)-2,5-dichloro-2,5-cyclohexadiene-1,4-diol; 1,4-Dihydroxyl-2,5-dichloro-2,5-cyclohexadiene; 2,5-DDOL; 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol; 2,5-dichloro-2,5-cyclohexadiene-1,4-diol",
            "KEGG: C06599",
            "MetaCyc: 25-DDOL",
            "iRS1563: M_C06599_c",
            "iRS1597: C06599_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.76,
        "deltagerr": 1.35,
        "formula": "C6H6Cl2O2",
        "id": "cpd04003",
        "inchikey": "CPXFTNFOQXXRBF-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "2,5-Dichloro-2,5-cyclohexadiene-1,4-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.96;1:10:13.59",
        "pkb": "1:4:-3.56;1:10:-3.56",
        "smiles": "O[C@H]1C=C(Cl)[C@@H](O)C=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dichlorohydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-DiCB; 2,5-Dichloro-1,4-benzenediol; 2,5-Dichlorohydroquinone; 2,5-dichloro-p-quinone; 2,5-dichlorohydroquinone",
            "KEGG: C06600",
            "MetaCyc: CPD-13246",
            "iRS1563: M_C06600_c",
            "iRS1597: C06600_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.84,
        "deltagerr": 1.03,
        "formula": "C6H4Cl2O2",
        "id": "cpd04004",
        "inchikey": "AYNPIRVEWMUJDE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "2,5-Dichlorohydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.27;1:10:7.48",
        "pkb": "1:4:-6.99;1:10:-6.99",
        "smiles": "Oc1cc(Cl)c(O)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydroxyl-2-chlorobenzene; CHQ; Chlorohydroquinone; Chloroquinol; chlorohydroquinone",
            "KEGG: C06601",
            "MetaCyc: CHLOROHYDROQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.35,
        "deltagerr": 1.02,
        "formula": "C6H5ClO2",
        "id": "cpd04005",
        "inchikey": "AJPXTSMULZANCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Chloroquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.39;1:9:10.59",
        "pkb": "1:6:-6.65;1:9:-6.23",
        "smiles": "Oc1ccc(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-DCP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-DCP; 2,5-Dichlorophenol; 2,5-dichlorophenol",
            "KEGG: C06602",
            "MetaCyc: 25-DICHLOROPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.25,
        "deltagerr": 0.58,
        "formula": "C6H4Cl2O",
        "id": "cpd04006",
        "inchikey": "RANCECPPZPIPNO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "2,5-DCP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.23",
        "pkb": "1:4:-7.07",
        "smiles": "Oc1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymuconic semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate; (2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoate; 4-Hydroxymuconic semialdehyde; 4-hydroxymuconic semialdehyde; 4-hydroxymuconic semialdehyde (ambiguous); cis,cis-4-Hydroxymuconic semialdehyde; cis,trans-4-Hydroxymuconic semialdehyde; cis,trans-4-hydroxymuconic semialdehyde",
            "KEGG: C06603",
            "MetaCyc: 4-HYDROXYMUCONIC-SEMIALDEHYDE; CPD-18635",
            "iRS1563: M_C06603_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -71.97,
        "deltagerr": 1.1,
        "formula": "C6H5O4",
        "id": "cpd04007",
        "inchikey": "NJOJKLHNRGFVOS-REDYYMJGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "4-Hydroxymuconic semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.93;1:10:9.45",
        "pkb": "1:1:-5.52;1:10:-5.43",
        "smiles": "O=C/C=C(O)\\C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNTP",
        "abstract_compound": null,
        "aliases": [
            "Name: AATP; Alleron; Aphamite; Aqua 9-Parathion; Aralo; Bladan; Bladen; DNTP; Diethyl O-p-nitrophenyl phosphorothioate; Durathion; E 605 F; Ethyl parathion (O,O-diethyl-O-p-nitrophenylthiophosphate); Etilon; Foliclal; Folidol; Fosferno; Fosferno 50; Fostox; Niran; O,O-Diethyl O-p-nitrophenyl phosphorothioate; O,O-diethyl O-p-nitrophenyl phosphorothioate; O,O-diethyl-O-(p-nitrophenyl)thionophosphate; Orthophos; Paradust; Paramar; Paraphos; Parathion; Parathion-E; Parawet; Phoskil; Rhodiatox; Thionspray No.84; Thiophos; Viran; acc 3422; alkron; american cyanamid 3422; bayer e-605; bladan f; corothion; corthione; danthion; diethyl 4-nitrophenyl phosphorothionate; diethyl p-nitrophenyl thionophosphate; diethyl p-nitrophenyl thiophosphate; diethyl para-nitrophenol thiophosphate; diethyl-p-nitrophenyl monothiophosphate; diethylparathion; drexel parathion 8E; e 605 forte; ecatox; ekatox; ethlon; ethyl parathion; folidol e605; folidol oil; fosfermo; fosfex; fosfive; fosova; fostern; gearphos; genithion; kolphos; kypthion; lethalaire g-54; lirothion; murfos; nitrostygmine; niuif-100; nourithion; oleofos 20; oleoparaphene; oleoparathion; p-nitrophenol O-ester with O,O-diethylphosphorothioate; panthion; paramar 50; parathene; parathion; parthion; penncap e; pestox plus; pethion; phosphemol; phosphenol; phosphorothioic acid O,O-diethyl-O-(4-nitrophenyl) ester; phosphostigmine; rhodiasol; rhodiatrox; selephos; soprathion; stathion; strathion; sulfos; super rodiatox; thiomex; thiophos 3422; tiofos; vapophos; vitrex",
            "AlgaGEM: S_Parathion_c",
            "KEGG: C06604",
            "MetaCyc: PARATHION",
            "iRS1563: M_C06604_c",
            "iRS1597: C06604_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14NO5PS",
        "id": "cpd04008",
        "inchikey": "LCCNCVORNKJIRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "DNTP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminoparathion",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoparathion; amino-parathion",
            "KEGG: C06605",
            "MetaCyc: AMINO-PARATHION"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16NO3PS",
        "id": "cpd04009",
        "inchikey": "XIZOTXGJXSTQDI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Aminoparathion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:3.86",
        "smiles": "CCOP(=S)(OCC)Oc1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paraoxon",
        "abstract_compound": null,
        "aliases": [
            "Name: O,O-Diethyl-O-p-nitrophenylphosphoric acid; O,O-diethyl-O-p-nitrophenylphosphoric acid; Paraoxon; diethyl paraoxon; diethyl-p-nitrophenyl phosphate; paraoxon; phosphoric acid diethyl 4-nitrophenyl ester",
            "AlgaGEM: S_Paraoxon_c",
            "KEGG: C06606",
            "MetaCyc: PARAOXON",
            "iRS1563: M_C06606_c",
            "iRS1597: C06606_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14NO6P",
        "id": "cpd04010",
        "inchikey": "WYMSBXTXOHUIGT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Paraoxon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-9.17",
        "smiles": "CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DETP",
        "abstract_compound": null,
        "aliases": [
            "Name: DETP; Diethylthiophosphoric acid; diethylthiophosphate; diethylthiophosphoric acid",
            "KEGG: C06607",
            "MetaCyc: DIETHYLTHIOPHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10O3PS",
        "id": "cpd04011",
        "inchikey": "PKUWKAXTAVNIJR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "DETP",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.86",
        "pkb": "",
        "smiles": "CCOP([O-])(=S)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethylphosphoric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethylphosphoric acid; O,O-Diethylphosphoric acid; O,O-diethylphosphoric acid; diethyl hydrogen phosphate; diethyl phosphoric acid; diethylphosphate; phosphoric acid, diethyl ester",
            "KEGG: C06608",
            "MetaCyc: DIETHYLPHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -238.06,
        "deltagerr": 0.52,
        "formula": "C4H10O4P",
        "id": "cpd04012",
        "inchikey": "UCQFCFPECQILOL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Diethylphosphoric acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.95",
        "pkb": "",
        "smiles": "CCOP(=O)([O-])OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,3-Dichloropropene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-D, Dorlone; 1,3-Dichloropropene; 1,3-dichloropropene; 1,3-dichloropropylene; 3-D, DCP; 3-dichloropropylene; D-D 92; Di-Trapex CP; Nematox; Nemex; Telone; Vorlex 201; alpha-chloroallylchloride; chloroallylchloride; chloroorpropenyl chloride; cis-Dichloropropene; gamma-chloroallylchloride; trans-1,3-Dichloropropene; trans-3-Chloroallyl chloride",
            "KEGG: C06609; C18627",
            "MetaCyc: CPD-9112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.57,
        "deltagerr": 0.59,
        "formula": "C3H4Cl2",
        "id": "cpd04013",
        "inchikey": "UOORRWUZONOOLO-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "trans-1,3-Dichloropropene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl/C=C/CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,3-Dichloropropene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,3-Dichloropropene",
            "KEGG: C06610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.57,
        "deltagerr": 0.59,
        "formula": "C3H4Cl2",
        "id": "cpd04014",
        "inchikey": "UOORRWUZONOOLO-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "cis-1,3-Dichloropropene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl/C=C\\CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-3-Chloro-2-propene-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-Chloro-2-propene-1-ol; trans-3-Chloroallyl alcohol",
            "AlgaGEM: S_trans_45_3_45_Chloro_45_2_45_propene_45_1_45_ol_c",
            "KEGG: C06611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.21,
        "deltagerr": 0.5,
        "formula": "C3H5ClO",
        "id": "cpd04015",
        "inchikey": "HJGHXDNIPAWLLE-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "trans-3-Chloro-2-propene-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.58",
        "pkb": "1:4:-2.55",
        "smiles": "OC/C=C/Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3-Chloro-2-propene-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-Chloro-2-propene-1-ol; cis-3-Chloroallyl alcohol",
            "AlgaGEM: S_cis_45_3_45_Chloro_45_2_45_propene_45_1_45_ol_c",
            "KEGG: C06612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.21,
        "deltagerr": 0.5,
        "formula": "C3H5ClO",
        "id": "cpd04016",
        "inchikey": "HJGHXDNIPAWLLE-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "cis-3-Chloro-2-propene-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.58",
        "pkb": "1:4:-2.55",
        "smiles": "OC/C=C\\Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloroallyl aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-Chloro-2-propenal; trans-3-Chloroallyl aldehyde",
            "KEGG: C06613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.84,
        "deltagerr": 0.54,
        "formula": "C3H3ClO",
        "id": "cpd04017",
        "inchikey": "ZSOPPQGHWJVKJB-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "3-Chloroallyl aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.30",
        "smiles": "O=C/C=C/Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-3-Chloroacrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-Chloroacrylic acid",
            "AlgaGEM: S_trans_45_3_45_Chloroacrylic_32_acid_c",
            "KEGG: C06614"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.63,
        "deltagerr": 0.51,
        "formula": "C3H2ClO2",
        "id": "cpd04018",
        "inchikey": "MHMUCYJKZUZMNJ-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "trans-3-Chloroacrylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.34",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3-Chloroacrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-Chloroacrylic acid",
            "AlgaGEM: S_cis_45_3_45_Chloroacrylic_32_acid_c",
            "KEGG: C06615"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.63,
        "deltagerr": 0.51,
        "formula": "C3H2ClO2",
        "id": "cpd04019",
        "inchikey": "MHMUCYJKZUZMNJ-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "cis-3-Chloroacrylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.04",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythromycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythromycin C; erythromycin C",
            "KEGG: C06616",
            "MetaCyc: CPD-13951"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H66NO13",
        "id": "cpd04020",
        "inchikey": "MWFRKHPRXPSWNT-QNPWSHAKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 720.0,
        "name": "Erythromycin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.95;1:20:12.43;1:42:14.42;1:46:13.92;1:47:12.90;1:49:13.32",
        "pkb": "1:10:-3.23;1:20:-3.75;1:29:9.00;1:42:-3.32;1:46:-3.43;1:47:-3.64;1:49:-3.64",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-oxo-6-deoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dideoxy-3-oxo-dTDP-D-glucose; TDP-3-keto-6-deoxy--alphaD-glucose; TDP-3-oxo-6-deoxy--alphaD-glucose; dTDP-3-dehydro-6-deoxy-alpha-D-glucopyranose; dTDP-3-dehydro-6-deoxy-alpha-D-glucose; dTDP-3-oxo-6-deoxy--alphaD-glucose; dTDP-3-oxo-6-deoxy-D-glucose; dTDP-3-oxo-6-deoxy-alpha-D-glucose; dTDP-6-deoxy--alphaD-xylo-3-hexosulose; dTDP-6-deoxy-D-ribo-hexos-3-ulose",
            "KEGG: C11908",
            "MetaCyc: CPD-13841"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -456.35,
        "deltagerr": 1.46,
        "formula": "C16H22N2O15P2",
        "id": "cpd04021",
        "inchikey": "GTUIYEAZCHHLMA-BGLXAFIRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-3-oxo-6-deoxy-alpha-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.95;1:13:14.02;1:20:3.18;1:24:1.73;1:30:11.52;1:35:12.50",
        "pkb": "1:13:-3.24;1:30:-4.31;1:35:-3.96",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)C(=O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-oxo-4,6-dideoxy-D-glucose; dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose",
            "KEGG: C11909"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd04022",
        "inchikey": "RZMOCWAVIGQAOB-DIRLFQLBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.95;1:13:14.01;1:20:3.18;1:24:1.73;1:30:11.66;1:32:19.26",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-4.27",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)CC(=O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-3,4,6-trideoxy-D-glucose; dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose",
            "KEGG: C11910"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.88,
        "deltagerr": 1.52,
        "formula": "C16H26N3O13P2",
        "id": "cpd04023",
        "inchikey": "MXOBHOLDACULIR-YIQYKESKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.13;1:13:14.04;1:20:3.18;1:24:1.73;1:30:12.82",
        "pkb": "1:3:-4.17;1:13:-3.24;1:28:-4.88;1:30:-3.76;1:33:9.47",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)C[C@H]([NH3+])[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3,4-dioxo-2,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-dTDP-(2R,6S)-2-methyloxane-3,4-dione; dTDP-(2R,6S)-6-hydroxy-2-methyloxane-3,4-dione; dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; dTDP-3,4-dioxo-2,6-dideoxy-D-glucose",
            "KEGG: C06620",
            "MetaCyc: CPD-13952"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -431.4,
        "deltagerr": 1.79,
        "formula": "C16H20N2O14P2",
        "id": "cpd04024",
        "inchikey": "FHKRUUVTZNTHKJ-NJIBTWPXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.0,
        "name": "dTDP-3,4-dioxo-2,6-dideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.74;1:27:16.80",
        "pkb": "1:3:-4.05;1:13:-3.24;1:28:-4.66",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CC(=O)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; dTDP-4-dehydro-2,6-dideoxy-alpha-D-threo-hexopyranose; dTDP-4-oxo-2,6-dideoxy-D-glucose; dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose",
            "KEGG: C11922",
            "MetaCyc: CPD-13381"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd04025",
        "inchikey": "AONILRCSLAIOQE-LREJFELKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.07;1:20:3.18;1:24:1.74;1:32:13.11",
        "pkb": "1:3:-4.05;1:13:-3.24;1:28:-4.66;1:32:-3.60",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H](O)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-2,6-dideoxy-L-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-oxo-2,6-dideoxy-L-glucose",
            "KEGG: C06622"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd04026",
        "inchikey": "AONILRCSLAIOQE-LSUSWQKBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-4-oxo-2,6-dideoxy-L-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.07;1:20:3.18;1:24:1.74;1:32:13.11",
        "pkb": "1:3:-4.05;1:13:-3.24;1:28:-4.66;1:32:-3.60",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H](O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24N2O14P2",
        "id": "cpd04027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Oxytetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxytetracycline; Oxytetracycline; Oxytetracycline anhydrous; oxyterracin; oxyterracine; oxytetracycline; terramycin",
            "KEGG: C06624",
            "MetaCyc: CPD-19255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -237.57,
        "deltagerr": 4.47,
        "formula": "C22H24N2O9",
        "id": "cpd04028",
        "inchikey": "IWVCMVBTMGNXQD-PXOLEDIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "Oxytetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.99;1:9:14.72;1:13:7.28;1:17:3.18;1:26:15.79;1:32:9.10;1:33:13.91",
        "pkb": "1:7:-4.36;1:9:-3.10;1:11:8.29;1:13:-6.10;1:17:-6.51;1:32:-6.32;1:33:-3.37",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonamoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-3-oxopropanoyl-CoA; Malonamoyl-CoA; malonamoyl-CoA",
            "KEGG: C06625",
            "MetaCyc: CPD-17870"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -470.9,
        "deltagerr": 1.94,
        "formula": "C24H35N8O18P3S",
        "id": "cpd04029",
        "inchikey": "KRWKKOAUSKOTIG-DVVLENMVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 849.0,
        "name": "Malonamoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline; 4-Ketoanhydro-7-chlorotetracycline; 4-Ketoanhydrochlortetracycline; 4-Oxoanhydrochlortetracycline",
            "KEGG: C06626"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -229.05,
        "deltagerr": 4.48,
        "formula": "C20H13ClNO8",
        "id": "cpd04030",
        "inchikey": "QVXDDJGWOXLKSL-JKNYTWMOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.77;1:5:10.89;1:18:5.08;1:20:8.80;1:21:15.61;1:28:7.59",
        "pkb": "1:5:-4.64;1:9:-8.44;1:18:-4.72;1:20:-5.76;1:22:-1.72;1:28:-6.84",
        "smiles": "Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])C(=O)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Dedimethylamino-4-oxo-anhydrotetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: (4aR,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-4a,5-dihydrotetracene-2-carboxamide; 4-Dedimethylamino-4-oxo-anhydrotetracycline; 4-Keto-ATC; 4-Keto-anhydrotetracycline; 4-Ketoanhydrotetracycline; 4-dedimethylamino-4-oxoanhydrotetracycline; 4-keto-ATC; 4-oxo-anhydrotetracycline",
            "KEGG: C06627",
            "MetaCyc: CPD-19272"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -223.69,
        "deltagerr": 4.4,
        "formula": "C20H14NO8",
        "id": "cpd04031",
        "inchikey": "OJQSYBOSDDVFNO-LXGOIASLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "4-Dedimethylamino-4-oxo-anhydrotetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.06;1:11:19.77;1:15:10.90;1:22:9.39;1:27:5.36;1:28:15.53",
        "pkb": "1:8:-8.44;1:10:-5.76;1:15:-4.64;1:22:-6.06;1:27:-4.60;1:29:-1.72",
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])C(=O)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-6-methylpretetramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,4,10,11,12-hexahydroxy-6-methyltetracene-2-carboxamide; 4-Hydroxy-6-methylpretetramide; 4-hydroxy-6-methylpretetramide",
            "KEGG: C06628",
            "MetaCyc: CPD-19274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.8,
        "deltagerr": 5.73,
        "formula": "C20H15NO7",
        "id": "cpd04032",
        "inchikey": "WSYJHDYOVBGOSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "4-Hydroxy-6-methylpretetramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.05;1:10:10.35;1:19:8.46;1:21:9.66;1:23:13.23;1:26:7.70;1:27:16.48",
        "pkb": "1:8:-5.84;1:10:-5.79;1:19:-6.04;1:21:-5.66;1:23:-6.38;1:26:-6.29;1:28:-1.79",
        "smiles": "Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C(N)=O)c(O)c(O)c3cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylpretetramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,10,11,12-pentahydroxy-6-methyltetracene-2-carboxamide; 6-Methylpretetramide; 6-methylpretetramide",
            "KEGG: C06629",
            "MetaCyc: CPD-19273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.68,
        "deltagerr": 5.35,
        "formula": "C20H15NO6",
        "id": "cpd04033",
        "inchikey": "WBDQDVXPSGTJAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "6-Methylpretetramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.98;1:10:9.61;1:19:7.39;1:21:10.35;1:25:8.39;1:26:16.23",
        "pkb": "1:8:-5.83;1:10:-5.79;1:19:-6.12;1:21:-5.66;1:25:-5.96;1:27:-1.65",
        "smiles": "Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C(N)=O)c(O)cc3cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-Mycarosylerythronolide B",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-Mycarosylerythronolide B; 3-O-alpha-Mycarosylerythronolide B; 3-alpha-L-Mycarosylerythronolide B; 3-alpha-mycarosylerythronolide B; 4-(4,5-Dihydroxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione; alpha-L-mycarosyl erythronolide B",
            "KEGG: C06630",
            "MetaCyc: CPD-13837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.0,
        "deltagerr": 3.18,
        "formula": "C28H50O10",
        "id": "cpd04034",
        "inchikey": "WWWXDCNRNMZGEN-UPOWUTDQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "3-O-Mycarosylerythronolide B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.74;1:18:12.88;1:20:13.58;1:25:15.26;1:36:14.26",
        "pkb": "1:2:-4.05;1:4:-4.92;1:12:-3.32;1:18:-3.64;1:20:-3.35;1:25:-3.22;1:36:-3.04",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-beta-L-mycarose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-2,6-dideoxy-3-C-methyl-beta-L-ribo-hexose; dTDP-L-mycarose; dTDP-alpha-L-cladinose; dTDP-alpha-L-mycarose; dTDP-beta-L-cladinose; dTDP-beta-L-mycarose",
            "KEGG: C11916",
            "MetaCyc: CPD-13967"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -380.95,
        "deltagerr": 1.48,
        "formula": "C17H26N2O14P2",
        "id": "cpd04035",
        "inchikey": "WILFWCJMOXHLEQ-ORWDRJNOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-beta-L-mycarose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:13.97;1:19:3.18;1:23:1.74;1:32:12.96;1:34:14.78",
        "pkb": "1:3:-4.03;1:13:-3.24;1:27:-4.64;1:32:-3.64;1:34:-3.32",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-alpha-D-desosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose; dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose; dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose; dTDP-D-desosamine; dTDP-alpha-D-desosamine",
            "KEGG: C11911",
            "MetaCyc: CPD-13776"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -597.35,
        "deltagerr": 3.06,
        "formula": "C18H30N3O13P2",
        "id": "cpd04036",
        "inchikey": "FFPCARSBUVGIOB-BKRCCOPCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "dTDP-alpha-D-desosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.01;1:13:14.04;1:20:3.18;1:24:1.73;1:30:12.80",
        "pkb": "1:3:-4.23;1:13:-3.24;1:28:-5.11;1:30:-3.76;1:33:9.03",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythromycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythromycin D; erythromycin D",
            "KEGG: C06633",
            "MetaCyc: CPD-13806"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H66NO12",
        "id": "cpd04037",
        "inchikey": "CLQUUOKNEOQBSW-KEGKUKQHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "Erythromycin D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.89;1:20:12.58;1:42:14.95;1:46:14.42;1:47:13.16",
        "pkb": "1:10:-3.23;1:11:-4.27;1:14:-5.11;1:20:-3.75;1:29:9.00;1:42:-3.32;1:46:-3.04;1:47:-3.64",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythromycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythromycin E; erythromycin E",
            "KEGG: C06634",
            "MetaCyc: CPD-13807"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H66NO14",
        "id": "cpd04038",
        "inchikey": "PRUSTPADOGZAML-LMXGZOGMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "Erythromycin E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:12.92;1:29:14.61;1:37:13.35;1:40:12.45;1:45:13.98",
        "pkb": "1:13:-4.16;1:19:-3.65;1:29:-3.23;1:37:-3.64;1:40:-3.75;1:45:-3.43;1:47:9.00",
        "smiles": "CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythronolide B",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythronolide B; erythronolide B",
            "KEGG: C06635",
            "MetaCyc: CPD-13947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.28,
        "deltagerr": 2.74,
        "formula": "C21H38O7",
        "id": "cpd04039",
        "inchikey": "ZFBRGCCVTUPRFQ-HWRKYNCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Erythronolide B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.65;1:19:13.45;1:25:14.17;1:27:15.23",
        "pkb": "1:9:-3.04;1:11:-6.96;1:17:-7.66;1:19:-3.08;1:25:-3.35;1:27:-3.22",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDD",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane; DDD; Dichlorodiphenyldichloroethane; TDE",
            "KEGG: C06636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.95,
        "deltagerr": 1.11,
        "formula": "C14H10Cl4",
        "id": "cpd04040",
        "inchikey": "AHJKRLASYNVKDZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "DDD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDMU",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2,2-bis(4'-chlorophenyl)ethylene; DDMU",
            "KEGG: C06637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.61,
        "deltagerr": 1.12,
        "formula": "C14H9Cl3",
        "id": "cpd04041",
        "inchikey": "LNKQQZFLNUVWQQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "DDMU",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDMS",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2,2-bis(4'-chlorophenyl)ethane; DDMS",
            "KEGG: C06638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.29,
        "deltagerr": 0.99,
        "formula": "C14H11Cl3",
        "id": "cpd04042",
        "inchikey": "CHBOSHOWERDCMH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "DDMS",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDOH",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4'-chlorophenyl)ethanol; DDOH",
            "KEGG: C06639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.93,
        "deltagerr": 0.88,
        "formula": "C14H12Cl2O",
        "id": "cpd04043",
        "inchikey": "ZVIDYKRNLNAXFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "DDOH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.28",
        "pkb": "1:9:-2.68",
        "smiles": "OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDA",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(4'-chlorophenyl)acetate; DDA",
            "AlgaGEM: S_Bis_40_4_39__45_chlorophenyl_41_acetate_c",
            "AraGEM: S_Bis_40_4_39__45_chlorophenyl_41_acetate_c",
            "KEGG: C06640",
            "Maize_C4GEM: S_Bis_40_4_39__45_chlorophenyl_41_acetate_c",
            "iRS1563: M_C06640_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 66.09,
        "deltagerr": 0.87,
        "formula": "C14H9Cl2O2",
        "id": "cpd04044",
        "inchikey": "YIOCIFXUGBYCJR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "DDA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.76",
        "pkb": "",
        "smiles": "O=C([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDM",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(4'-chlorophenyl)methane; DDM",
            "AlgaGEM: S_Bis_40_4_39__45_chlorophenyl_41_methane_c",
            "AraGEM: S_Bis_40_4_39__45_chlorophenyl_41_methane_c",
            "KEGG: C06641",
            "Maize_C4GEM: S_Bis_40_4_39__45_chlorophenyl_41_methane_c",
            "iRS1563: M_C06641_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.65,
        "deltagerr": 0.88,
        "formula": "C13H10Cl2",
        "id": "cpd04045",
        "inchikey": "LQGSWLJZAKVBJH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "DDM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cc2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDNU",
        "abstract_compound": null,
        "aliases": [
            "Name: DDNU; unsym-Bis(4'-chlorophenyl)ethylene",
            "KEGG: C06642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.95,
        "deltagerr": 0.99,
        "formula": "C14H10Cl2",
        "id": "cpd04046",
        "inchikey": "IEAUXBMXWDAYID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "DDNU",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DBP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dichlorobenzophenone; DBP",
            "KEGG: C06643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.48,
        "deltagerr": 0.91,
        "formula": "C13H8Cl2O",
        "id": "cpd04047",
        "inchikey": "OKISUZLXOYGIFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "DBP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.45",
        "smiles": "O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene; 1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene",
            "KEGG: C06644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.48,
        "deltagerr": 1.43,
        "formula": "C14H8Cl4O2",
        "id": "cpd04048",
        "inchikey": "FLLUEFJGXSALFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.28;1:15:7.85",
        "pkb": "1:8:-6.76;1:15:-7.07",
        "smiles": "Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate; 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate",
            "KEGG: C06645"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -74.39,
        "deltagerr": 2.5,
        "formula": "C14H7Cl4O4",
        "id": "cpd04049",
        "inchikey": "UTGDEXKGRFRGPM-HFACTSAFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.46;1:21:2.55",
        "pkb": "1:8:-7.60;1:20:-7.00",
        "smiles": "O=C(/C=C/C(Cl)=C(\\O)C(=O)[O-])C(=C(Cl)Cl)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4'-Chlorophenyl)-3,3-dichloropropenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4'-Chlorophenyl)-3,3-dichloropropenoate",
            "KEGG: C06646"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.19,
        "deltagerr": 1.6,
        "formula": "C9H4Cl3O2",
        "id": "cpd04050",
        "inchikey": "VENGXMIQYSHOTO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "2-(4'-Chlorophenyl)-3,3-dichloropropenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.68",
        "pkb": "",
        "smiles": "O=C([O-])C(=C(Cl)Cl)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloroacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloroacetophenone; p-Chloroacetophenone",
            "KEGG: C06647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.83,
        "deltagerr": 0.5,
        "formula": "C8H7ClO",
        "id": "cpd04051",
        "inchikey": "BUZYGTVTZYSBCU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "4-Chloroacetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.06",
        "pkb": "1:6:-7.39",
        "smiles": "CC(=O)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorobenzaldehyde",
            "KEGG: C06648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.06,
        "deltagerr": 0.46,
        "formula": "C7H5ClO",
        "id": "cpd04052",
        "inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "4-Chlorobenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.11",
        "smiles": "O=Cc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2,3-Dihydrodiol DDT",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane; cis-2,3-Dihydrodiol DDT",
            "AlgaGEM: S_cis_45_2_44_3_45_Dihydrodiol_32_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_39__45_chlorophenyl_41_ethane_c",
            "AraGEM: S_cis_45_2_44_3_45_Dihydrodiol_32_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_39__45_chlorophenyl_41_ethane_c",
            "KEGG: C06649",
            "Maize_C4GEM: S_cis_45_2_44_3_45_Dihydrodiol_32_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_39__45_chlorophenyl_41_ethane_c",
            "TS_Athaliana: met318_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.41,
        "deltagerr": 1.9,
        "formula": "C14H11Cl5O2",
        "id": "cpd04053",
        "inchikey": "GSABQSGIWIDCHM-LWNNLKQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "cis-2,3-Dihydrodiol DDT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.37;1:12:12.66",
        "pkb": "1:7:-3.47;1:12:-3.79",
        "smiles": "O[C@@H]1C(Cl)=CC=C(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxy DDT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane; 2,3-Dihydroxy DDT",
            "AlgaGEM: S_2_44_3_45_Dihydroxy_32_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_39__45_chlorophenyl_41_ethane_c",
            "AraGEM: S_2_44_3_45_Dihydroxy_32_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_39__45_chlorophenyl_41_ethane_c",
            "KEGG: C06650",
            "Maize_C4GEM: S_2_44_3_45_Dihydroxy_32_1_44_1_44_1_45_Trichloro_45_2_44_2_45_bis_40_4_39__45_chlorophenyl_41_ethane_c",
            "TS_Athaliana: met319_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.74,
        "deltagerr": 1.33,
        "formula": "C14H9Cl5O2",
        "id": "cpd04054",
        "inchikey": "WCDSWTZUKCXFRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "2,3-Dihydroxy DDT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.87;1:12:8.08",
        "pkb": "1:7:-6.43;1:12:-7.06",
        "smiles": "Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate; 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate",
            "KEGG: C06651",
            "iRS1563: M_C06651_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.33,
        "deltagerr": 1.24,
        "formula": "C14H8Cl5O4",
        "id": "cpd04055",
        "inchikey": "HXBWHTRCTIAYBX-ZCRLHDOISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.26;1:21:9.41;1:22:2.58",
        "pkb": "1:10:-6.27;1:21:-7.02",
        "smiles": "O=C([O-])/C(O)=C(Cl)/C=C\\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythromycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Berythromycin; Erythromycin B; erythromycin B",
            "KEGG: C06653",
            "MetaCyc: CPD-13805"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H68NO12",
        "id": "cpd04056",
        "inchikey": "IDRYSCOQVVUBIJ-PPGFLMPOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "Erythromycin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.95;1:17:12.61;1:35:14.61;1:47:13.19",
        "pkb": "1:9:-3.23;1:12:-5.16;1:17:-3.75;1:24:9.00;1:35:-3.04;1:39:-4.47;1:47:-3.65;1:48:-3.91",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Dedimethyl-6-dehydro-anhydrotetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,4aS,12aS)-4-amino-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide; 4-Amino-ATC; 4-Amino-anhydrotetracycline; 4-Dedimethyl-6-dehydro-anhydrotetracycline; 4-amino-4-de(dimethylamino)anhydrotetracycline; 4-amino-ATC",
            "KEGG: C06654",
            "MetaCyc: CPD-19270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.45,
        "deltagerr": 4.31,
        "formula": "C20H18N2O7",
        "id": "cpd04057",
        "inchikey": "INUFQOJZVFLXMQ-OWYOPICZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "4-Dedimethyl-6-dehydro-anhydrotetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.00;1:15:11.04;1:22:9.51;1:27:3.65;1:28:15.72",
        "pkb": "1:8:-8.49;1:10:-5.76;1:15:-4.58;1:22:-6.06;1:24:8.84;1:27:-6.44;1:29:-1.71",
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH3+])[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-N2-(2-Carboxyethyl)arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-N2-(2-Carboxyethyl)arginine; L-N2-(2-carboxyethyl)arginine; N2-(2-Carboxyethyl)-L-arginine",
            "KEGG: C06655",
            "MetaCyc: L-N2-2-CARBOXYETHYLARGININE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.17,
        "deltagerr": 1.68,
        "formula": "C9H18N4O4",
        "id": "cpd04058",
        "inchikey": "OHWCFZJEIHZWMN-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "L-N2-(2-Carboxyethyl)arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.72;1:14:3.50",
        "pkb": "1:3:10.81;1:11:-0.47;1:17:12.15",
        "smiles": "NC(=[NH2+])NCCC[C@H]([NH2+]CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyamidinoproclavaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-5-{[amino(iminio)methyl]amino}-2-(2-oxoazetidin-1-yl)pentanoate; Deoxyamidinoproclavaminate; Deoxyguanidinoproclavaminate; Deoxyguanidinoproclavaminic acid; deoxyamidinoproclavaminate; deoxyguanidinoproclavaminate; deoxyguanidinoproclavaminic acid",
            "KEGG: C06656",
            "MetaCyc: DEOXYAMIDINOPROCLAVAMINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.09,
        "deltagerr": 1.96,
        "formula": "C9H16N4O3",
        "id": "cpd04059",
        "inchikey": "UYADDEKIZFRINK-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Deoxyamidinoproclavaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.51",
        "pkb": "1:8:-2.50;1:13:-0.78;1:16:12.23",
        "smiles": "NC(=[NH2+])NCCC[C@@H](C(=O)[O-])N1CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amidinoproclavaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: Amidinoproclavaminate; Guanidinoproclavaminate; Guanidinoproclavaminic acid; amidinoproclavaminate; guanidinoproclavaminic acid",
            "KEGG: C06657",
            "MetaCyc: AMIDINOPROCLAVAMINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.74,
        "deltagerr": 1.95,
        "formula": "C9H16N4O4",
        "id": "cpd04060",
        "inchikey": "MPNWPLYZGCKKFY-VDTYLAMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Amidinoproclavaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.56;1:7:3.33",
        "pkb": "1:6:-3.12;1:10:-1.27;1:13:12.20;1:17:-2.58",
        "smiles": "NC(=[NH2+])NCC[C@@H](O)[C@@H](C(=O)[O-])N1CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proclavaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: Proclavaminate; Proclavaminic acid; proclavaminate",
            "KEGG: C06658",
            "MetaCyc: PROCLAVAMINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.72,
        "deltagerr": 1.53,
        "formula": "C8H14N2O4",
        "id": "cpd04061",
        "inchikey": "NMCINKPVAOXDJH-VDTYLAMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Proclavaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.56;1:7:3.49",
        "pkb": "1:6:-3.11;1:10:9.53;1:14:-2.55",
        "smiles": "[NH3+]CC[C@@H](O)[C@@H](C(=O)[O-])N1CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroclavaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroclavaminate; Dihydroclavaminic acid; dihydroclavaminate",
            "KEGG: C06659",
            "MetaCyc: DIHYDROCLAVAMINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.5,
        "deltagerr": 1.64,
        "formula": "C8H12N2O4",
        "id": "cpd04062",
        "inchikey": "BONQGFBLZGPXMG-PIYBLCFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Dihydroclavaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.69;1:10:3.32",
        "pkb": "1:7:-4.31;1:12:-5.07;1:14:9.83",
        "smiles": "[NH3+]CC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5S)-clavaminic acid; Clavaminate; Clavaminic acid; clavaminate; clavaminic acid",
            "KEGG: C06660",
            "MetaCyc: CLAVAMINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.7,
        "deltagerr": 1.79,
        "formula": "C8H10N2O4",
        "id": "cpd04063",
        "inchikey": "GQHALSXZONOXGJ-WHJCQOFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Clavaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.45;1:11:3.20",
        "pkb": "1:7:-5.71;1:9:-4.90;1:14:9.27",
        "smiles": "[NH3+]C/C=C1\\O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavulanate-9-aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavulanate-9-aldehyde",
            "KEGG: C06661"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.78,
        "deltagerr": 1.8,
        "formula": "C8H6NO5",
        "id": "cpd04064",
        "inchikey": "NABDJFSYSZIMMH-PBFISZAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Clavulanate-9-aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.81;1:8:18.23;1:10:3.18",
        "pkb": "1:7:-4.67;1:12:-5.36;1:14:-7.51",
        "smiles": "O=C/C=C1\\O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavulanate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,5R)-clavulanic acid; Clavulanate; Clavulanic acid; clavulanate",
            "KEGG: C06662",
            "MetaCyc: CPD-9261"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.41,
        "deltagerr": 1.74,
        "formula": "C8H8NO5",
        "id": "cpd04065",
        "inchikey": "HZZVJAQRINQKSD-PBFISZAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Clavulanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.45;1:9:3.32;1:14:15.52",
        "pkb": "1:7:-4.67;1:11:-5.35;1:14:-2.57",
        "smiles": "O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thienamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thienamycin",
            "KEGG: C06664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.02,
        "deltagerr": 2.37,
        "formula": "C11H16N2O4S",
        "id": "cpd04066",
        "inchikey": "WKDDRNSBRWANNC-ATRFCDNQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Thienamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.47;1:15:15.00",
        "pkb": "1:9:-9.30;1:15:-2.80;1:18:9.65",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC[NH3+])C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imipenem",
        "abstract_compound": null,
        "aliases": [
            "Name: Imipenem; Imipenem anhydrous; N-Formimidoylthienamycin; imipenem; tienamycin",
            "EcoCyc: CPD-9231",
            "KEGG: C06665",
            "MetaCyc: CPD-9231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.69,
        "deltagerr": 2.31,
        "formula": "C12H17N3O4S",
        "id": "cpd04067",
        "inchikey": "ZSKVGTPCRGIANV-ZXFLCMHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Imipenem",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.22;1:9:3.44;1:14:15.00",
        "pkb": "1:13:-9.32;1:14:-2.80;1:18:-8.00;1:20:11.80",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavamycin A",
            "KEGG: C06667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.05,
        "deltagerr": 3.45,
        "formula": "C16H22N4O9",
        "id": "cpd04068",
        "inchikey": "SAFJOTXIKNUGOJ-LNWOBJSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.0,
        "name": "Clavamycin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.47;1:9:19.08;1:10:12.14;1:13:3.11;1:19:13.27;1:29:13.86",
        "pkb": "1:19:-3.52;1:27:7.53;1:29:-3.55",
        "smiles": "[NH3+]C(C(=O)NC(C(=O)[O-])C(O)[C@H]1CN2C(=O)C[C@@H]2O1)C(O)[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valclavam",
        "abstract_compound": null,
        "aliases": [
            "Name: Valclavam",
            "KEGG: C06668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -188.91,
        "deltagerr": 1.98,
        "formula": "C14H23N3O6",
        "id": "cpd04069",
        "inchikey": "YCGXMNQNHBKSKZ-JVYUANJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Valclavam",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.68;1:11:19.95;1:12:14.51;1:13:12.61;1:17:3.45",
        "pkb": "1:8:-4.44;1:12:-3.13;1:19:-3.77;1:23:8.51",
        "smiles": "CC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(O)C[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Carbapen-2-em-3-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-7-Oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate; (5R)-Carbapen-2-em-3-carboxylate; (5R)-Carbapenem-3-carboxylate; (5R)-Carbapenem-3-carboxylic acid; (5R)-carbapen-2-em-3-carboxylate; (5R)-carbapen-2-em-3-carboxylic acid; (5R)-carbapenem; 1-Carbapen-2-em-3-carboxylic acid",
            "KEGG: C06669",
            "MetaCyc: CPD-9377"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.78,
        "deltagerr": 2.2,
        "formula": "C7H6NO3",
        "id": "cpd04070",
        "inchikey": "BSIMZHVOQZIAOY-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "1-Carbapen-2-em-3-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.65",
        "pkb": "1:9:-8.25",
        "smiles": "O=C([O-])C1=CC[C@@H]2CC(=O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dichlorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichlorobenzoate; 2,4-Dichlorobenzoic acid; 2,4-dichlorobenzoate; 2,4-dichlorobenzoic acid",
            "KEGG: C06670",
            "MetaCyc: CPD-18089"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.05,
        "deltagerr": 0.71,
        "formula": "C7H3Cl2O2",
        "id": "cpd04071",
        "inchikey": "ATCRIUVQKHMXSH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "2,4-Dichlorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.07",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dichlorobenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichlorobenzoyl-CoA; 2,4-dichlorobenzoyl-CoA",
            "KEGG: C06671",
            "MetaCyc: 24-DICHLOROBENZOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -416.83,
        "deltagerr": 1.94,
        "formula": "C28H34Cl2N7O17P3S",
        "id": "cpd04072",
        "inchikey": "MBVYUVNTXZVQRL-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 936.0,
        "name": "2,4-Dichlorobenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "vanlt",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-methoxybenzoate; 4-Hydroxy-3-methoxybenzoic acid; 4-hydroxy-3-methoxybenzoate; 4-hydroxy-3-methoxybenzoic acid; Vanillate; Vanillic acid; vanillate; vanillic acid",
            "AraCyc: VANILLATE",
            "BiGG: vanlt",
            "EcoCyc: VANILLATE",
            "KEGG: C06672",
            "MetaCyc: VANILLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.34,
        "deltagerr": 1.09,
        "formula": "C8H7O4",
        "id": "cpd04073",
        "inchikey": "WKOLLVMJNQIZCI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Vanillate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.14;1:10:4.16",
        "pkb": "1:7:-5.20;1:11:-4.90",
        "smiles": "COc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-4'-sulfoazobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Carboxy-4'-sulfoazobenzene",
            "KEGG: C06673"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -108.96,
        "deltagerr": 6.59,
        "formula": "C13H8N2O5S",
        "id": "cpd04074",
        "inchikey": "IDPOSZGKQSRDFE-CCEZHUSRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "4-Carboxy-4'-sulfoazobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:-4.58;1:20:3.95",
        "pkb": "1:4:-0.39;1:7:-3.17",
        "smiles": "O=C([O-])c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Sulfocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxybenzenesulfonate; 4-Sulfocatechol; 4-sulfocatechol; 4SC",
            "KEGG: C06674",
            "MetaCyc: CPD-10418"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -171.11,
        "deltagerr": 1.29,
        "formula": "C6H5O5S",
        "id": "cpd04075",
        "inchikey": "LTPDITOEDOAWRU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "4-Sulfocatechol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-2.75;1:11:12.17;1:12:8.75",
        "pkb": "1:11:-6.37;1:12:-6.44",
        "smiles": "O=S(=O)([O-])c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Sulfomuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Sulfomuconate; 3-sulfomuconate",
            "KEGG: C06675",
            "MetaCyc: CPD-10419"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -243.77,
        "deltagerr": 1.3,
        "formula": "C6H3O7S",
        "id": "cpd04076",
        "inchikey": "WEJLTUKIYDTEKT-BXTBVDPRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "3-Sulfomuconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-1.38;1:11:2.93;1:13:3.64",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C(=C/C(=O)[O-])S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Sulfolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Carboxymethyl-4-sulfobut-2-en-4-olide; 4-Sulfolactone; 4-Sulfomuconolactone; 4-carboxymethylen-4-sulfo-but-2-en-olide; 4-sulfomuconolactone",
            "KEGG: C06676",
            "MetaCyc: CPD-10420"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -253.69,
        "deltagerr": 1.33,
        "formula": "C6H4O7S",
        "id": "cpd04077",
        "inchikey": "WEEOYKXHMIPYQX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "4-Sulfolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.22;1:14:-1.68",
        "pkb": "1:8:-6.88",
        "smiles": "O=C([O-])CC1(S(=O)(=O)[O-])C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tosylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-toluenesulfonate; 4-toluenesulphonate; Toluene-4-sulfonate; Tosylate; p-toluenesulfonate; toluene-4-sulfonate",
            "KEGG: C06677",
            "MetaCyc: 4-TOLUENESULFONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -93.78,
        "deltagerr": 1.13,
        "formula": "C7H7O3S",
        "id": "cpd04078",
        "inchikey": "JOXIMZWYDAKGHI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Tosylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-2.14",
        "pkb": "",
        "smiles": "Cc1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Sulfobenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Hydroxymethyl)benzenesulfonate; 4-Sulfobenzyl alcohol; 4-sulfobenzyl alcohol; 4-sulphobenzyl alcohol; p-sulfobenzyl alcohol",
            "KEGG: C06678",
            "MetaCyc: 4-SULFOBENZYL-ALCOHOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -130.01,
        "deltagerr": 1.13,
        "formula": "C7H7O4S",
        "id": "cpd04079",
        "inchikey": "VVQVMHASNBSOOC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "4-Sulfobenzyl alcohol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-2.31;1:12:14.92",
        "pkb": "1:12:-2.90",
        "smiles": "O=S(=O)([O-])c1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Sulfobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Formylbenzenesulfonate; 4-Sulfobenzaldehyde; 4-formylbenzenesulfonate; 4-sulfobenzaldehyde; 4-sulphobenzaldehyde; p-sulfobenzaldehyde",
            "KEGG: C06679",
            "MetaCyc: 4-SULFOBENZALDEHYDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.08,
        "deltagerr": 1.16,
        "formula": "C7H5O4S",
        "id": "cpd04080",
        "inchikey": "XSAOGXMGZVFIIE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "4-Sulfobenzaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-2.58",
        "pkb": "1:12:-7.15",
        "smiles": "O=Cc1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyphthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphthalate",
            "KEGG: C06680"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -141.4,
        "deltagerr": 0.74,
        "formula": "C8H4O5",
        "id": "cpd04081",
        "inchikey": "MWRVRCAFWBBXTL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "4-Hydroxyphthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:5.60;1:11:2.87;1:13:9.70",
        "pkb": "1:13:-6.11",
        "smiles": "O=C([O-])c1ccc(O)cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mitomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mitomycin; Mitomycin C",
            "KEGG: C06681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.69,
        "deltagerr": 4.64,
        "formula": "C15H18N4O5",
        "id": "cpd04082",
        "inchikey": "NWIBSHFKIJFRCO-WUDYKRTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Mitomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.17;1:20:19.92;1:21:14.97",
        "pkb": "1:2:-8.68;1:8:5.76;1:15:-8.55;1:20:-7.10;1:23:-6.66",
        "smiles": "CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-Cycloserine",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Cycloserine",
            "KEGG: C06682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.75,
        "deltagerr": 1.15,
        "formula": "C3H6N2O2",
        "id": "cpd04083",
        "inchikey": "DYDCUQKUCUHJBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "DL-Cycloserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:20.00;1:5:4.21",
        "pkb": "1:4:8.36;1:7:-5.95",
        "smiles": "[NH3+]C1CO[N-]C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceftriaxone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceftriaxone; Ceftriaxonum; biotrakson; ceftriaxona; ceftriaxone; ceftriazone; rocephin",
            "EcoCyc: CPD-12294",
            "KEGG: C06683",
            "MetaCyc: CPD-12294"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -73.18,
        "deltagerr": 4.75,
        "formula": "C18H16N8O7S3",
        "id": "cpd04084",
        "inchikey": "PGSFBGXNEHRYRA-SPQHTLEESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.0,
        "name": "Ceftriaxone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.59;1:9:10.98;1:22:2.70;1:26:16.64;1:30:3.93",
        "pkb": "1:19:3.36;1:20:-1.43;1:26:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valinomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Valinomycin",
            "KEGG: C06684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -614.97,
        "deltagerr": 6.09,
        "formula": "C54H90N6O18",
        "id": "cpd04085",
        "inchikey": "FCFNRCROJUBPLU-UYBNATROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1110.0,
        "name": "Valinomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.04;1:15:11.55;1:31:11.80;1:39:12.65;1:55:12.29;1:67:11.19",
        "pkb": "",
        "smiles": "CC(C)C1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloheximide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloheximide; cycloheximide",
            "KEGG: C06685",
            "MetaCyc: CPD-7099",
            "PlantCyc: CPD-7099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.65,
        "deltagerr": 2.24,
        "formula": "C15H23NO4",
        "id": "cpd04086",
        "inchikey": "YPHMISFOHDHNIV-FSZOTQKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Cycloheximide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.77;1:18:11.80",
        "pkb": "1:6:-2.90;1:8:-7.54;1:19:-6.10",
        "smiles": "C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Griseofulvin",
        "abstract_compound": null,
        "aliases": [
            "Name: Griseofulvin; amudane; fulvicin UF; griseofulvin; polygris",
            "KEGG: C06686",
            "MetaCyc: CPD-17786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.87,
        "deltagerr": 3.89,
        "formula": "C17H17ClO6",
        "id": "cpd04087",
        "inchikey": "DDUHZTYCFQRHIY-RBHXEPJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Griseofulvin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.62",
        "pkb": "1:7:-5.16;1:15:-4.77;1:17:-5.62;1:20:-8.93;1:21:-4.32;1:23:-7.83",
        "smiles": "COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norfloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Norfloxacin; norfloxacin",
            "KEGG: C06687",
            "MetaCyc: CPD-21015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.02,
        "deltagerr": 2.46,
        "formula": "C16H18FN3O3",
        "id": "cpd04088",
        "inchikey": "OGJPXUAPXNRGGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Norfloxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:5.58",
        "pkb": "1:3:-0.05;1:14:-7.56;1:23:8.77",
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifampin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifampicin; Rifampin",
            "BiGG: rfamp",
            "KEGG: C06688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -200.59,
        "deltagerr": 5.5,
        "formula": "C43H58N4O12",
        "id": "cpd04089",
        "inchikey": "JQXXHWHPUNPDRT-OVMHZEITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 821.0,
        "name": "Rifampin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.01;1:14:14.43;1:17:13.86;1:31:9.87;1:32:6.80;1:49:8.21",
        "pkb": "1:3:-2.99;1:14:-3.00;1:31:-6.71;1:32:-6.87;1:49:-6.23;1:52:1.48;1:56:7.37",
        "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vancomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vancomycin; vancomycin",
            "EcoCyc: CPD-12245",
            "KEGG: C06689; G01025; G09840",
            "MetaCyc: CPD-12245"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H76Cl2N9O24",
        "id": "cpd04090",
        "inchikey": "MYPYJXKWCTUITO-PEXDLSFLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1448.0,
        "name": "Vancomycin",
        "notes": [
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        ],
        "pka": "1:42:10.31;1:69:10.89;1:84:13.82;1:86:8.34;1:88:9.46;1:89:2.99",
        "pkb": "1:8:9.89;1:81:8.88;1:84:-5.80;1:86:-5.68;1:88:-6.08",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH3+])[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FR-008-III",
        "abstract_compound": null,
        "aliases": [
            "Name: Candicidin D; FR-008-III; candicidin; candicidin D; candicidin D1; candicidin III; levorin A2",
            "KEGG: C06690",
            "MetaCyc: CPD-13108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -395.85,
        "deltagerr": 5.47,
        "formula": "C59H84N2O18",
        "id": "cpd04091",
        "inchikey": "YKSVGLFNJPQDJE-NINSUVFSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1108.0,
        "name": "FR-008-III",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.68;1:10:12.75;1:27:14.86;1:29:11.84;1:55:10.16;1:76:3.68",
        "pkb": "1:8:-3.44;1:9:9.07;1:10:-3.78;1:27:-3.04;1:29:-4.16;1:79:2.88",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Actinorhodin",
        "abstract_compound": null,
        "aliases": [
            "Name: Actinorhodin; Actinorhodine; actinorhodin",
            "KEGG: C06691",
            "MetaCyc: CPD1A0-6123"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -371.1,
        "deltagerr": 5.65,
        "formula": "C32H24O14",
        "id": "cpd04092",
        "inchikey": "VTIKDEXOEJDMJP-WYUUTHIRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.0,
        "name": "Actinorhodin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:7.42;1:14:9.48;1:24:13.32;1:29:8.30;1:34:3.13;1:45:3.74",
        "pkb": "1:10:-6.09;1:14:-5.99;1:24:-6.09;1:29:-5.99",
        "smiles": "C[C@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C[C@@H](CC(=O)[O-])O[C@@H]3C)C4=O)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyoxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyoxin B",
            "KEGG: C06692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -452.2,
        "deltagerr": 2.49,
        "formula": "C17H25N5O13",
        "id": "cpd04093",
        "inchikey": "YFZNSPMAOIVQRP-KHZLDBTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "Polyoxin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.68;1:11:9.59;1:13:19.25;1:14:14.21;1:17:11.92;1:22:3.00;1:29:13.49",
        "pkb": "1:9:-3.79;1:14:-3.66;1:27:7.53;1:29:-3.53",
        "smiles": "NC(=O)OCC(O)C(O)C([NH3+])C(=O)NC(C(=O)[O-])[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monensin",
        "abstract_compound": null,
        "aliases": [
            "Name: Monensin; Monensin A",
            "KEGG: C06693"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -339.89,
        "deltagerr": 6.35,
        "formula": "C36H61O11",
        "id": "cpd04094",
        "inchikey": "GAOZTHIDHYLHMS-KEOBGNEYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 669.0,
        "name": "Monensin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.90;1:29:4.24;1:41:11.11;1:43:14.27",
        "pkb": "1:13:-2.93;1:14:-4.70;1:22:-3.71;1:28:-4.20;1:41:-4.50;1:43:-3.42",
        "smiles": "CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fusidic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Fusidic acid; fusidate; fusidic acid; fusidine; ramycin",
            "BiGG: fusa",
            "EcoCyc: CPD0-1606",
            "KEGG: C06694",
            "MetaCyc: CPD0-1606",
            "PlantCyc: CPD0-1606"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -154.39,
        "deltagerr": 9.86,
        "formula": "C31H47O6",
        "id": "cpd04095",
        "inchikey": "IECPWNUMDGFDKC-MZJAQBGESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "Fusidic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:4.46;1:25:18.89",
        "pkb": "1:25:-1.16;1:30:-0.20;1:37:-7.01",
        "smiles": "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxazolidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxazolidinone",
            "KEGG: C06695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.76,
        "deltagerr": 1.13,
        "formula": "C3H5NO2",
        "id": "cpd04096",
        "inchikey": "IZXIZTKNFFYFOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "2-Oxazolidinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:12.99",
        "pkb": "",
        "smiles": "O=C1NCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pb",
        "abstract_compound": null,
        "aliases": [
            "Name: Pb; Pb2+",
            "AraCyc: PB+2",
            "EcoCyc: PB+2",
            "MetaCyc: PB+2",
            "PlantCyc: PB+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Pb",
        "id": "cpd04097",
        "inchikey": "RVPVRDXYQKGNMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Pb",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[PbH6+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arsni",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsenic trioxide; Arsenite; Arsenous oxide; As(OH)3; CPD0-2040; H3AsO3; TRIHYDROXYARSENITE(III); Trisoxylatoarsine; arsenic (III) oxide; arsenic (III) trioxide; arsenic oxide; arsenic sesquioxide; arsenic trioxide; arsenicum album; arsenious oxide; arsenite; arsenolite; arsenous acid; arsenous acid anhydride; arsenous anhydride; arsenous oxide; arsenous oxide anhydride; arsenous trioxide; arsodent; claudelite; clauditite; crude arsenic; diarsenic oxide; diarsenic trioxide; diarsonic trioxide; white arsenic",
            "AraCyc: CPD-763",
            "BiGG: aso3",
            "BrachyCyc: CPD-763",
            "KEGG: C06697; C13619",
            "MetaCyc: CPD-763; CPD0-2040"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2AsO3",
        "id": "cpd04098",
        "inchikey": "AQLMHYSWFMLWBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd19149;cpd26385",
        "mass": 126.0,
        "name": "Arsenite",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.50;1:3:11.32;1:4:6.84",
        "pkb": "1:2:-6.16;1:3:-6.16;1:4:-6.16",
        "smiles": "[O-][As](O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppn",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphite; Phosphonate; Phosphonic acid; Phosphorous acid; dihydrogenphosphite; hydrogenphosphite; hydrogenphosphonate; phosphonate",
            "BiGG: ppt",
            "EcoCyc: PHOSPHONATE",
            "KEGG: C06701",
            "MetaCyc: CPD-12756; PHOSPHONATE",
            "iAF1260: ppt"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2O3P",
        "id": "cpd04099",
        "inchikey": "ABLZXFCXXLZCGV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 81.0,
        "name": "Phosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:8.54;1:3:2.07",
        "pkb": "",
        "smiles": "O=[PH]([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ag",
        "abstract_compound": null,
        "aliases": [
            "Name: Ag; Ag+; Argentum",
            "AraCyc: AG+",
            "BiGG: ag",
            "EcoCyc: AG+",
            "MetaCyc: AG+",
            "PlantCyc: AG+"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ag",
        "id": "cpd04100",
        "inchikey": "FOIXSVOLVBLSDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Ag",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Ag+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluorenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluorenol; 9-Hydroxyfluorene; 9-fluorenol; 9-hydroxyfluorene; 9H-fluoren-9-ol; Diphenylene carbinol; Fluoren-9-ol; fluoren-9-ol",
            "AlgaGEM: S_Fluoren_45_9_45_ol_c",
            "AraGEM: S_Fluoren_45_9_45_ol_c",
            "KEGG: C06711",
            "Maize_C4GEM: S_Fluoren_45_9_45_ol_c",
            "MetaCyc: 9FLUORENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.31,
        "deltagerr": 2.86,
        "formula": "C13H10O",
        "id": "cpd04101",
        "inchikey": "AFMVESZOYKHDBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "9-Fluorenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:19.88;1:14:13.90",
        "pkb": "1:14:-3.28",
        "smiles": "OC1c2ccccc2-c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluorenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluorenone; 9-fluorenone; 9H-Fluoren-9-one; Fluoren-9-one; Fluorenone",
            "KEGG: C06712",
            "MetaCyc: 9FLUORENONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.77,
        "deltagerr": 2.84,
        "formula": "C13H8O",
        "id": "cpd04102",
        "inchikey": "YLQWCDOCJODRMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "9-Fluorenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.55",
        "smiles": "O=C1c2ccccc2-c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-HYDROXYPIMELOYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypimeloyl-CoA; 3-Hydroxypimelyl-CoA; 3-hydroxy-6-carboxyhexanoyl-CoA; 3-hydroxypimeloyl-CoA; 3-hydroxypimelyl-CoA; 5-hydroxy-7-oxoheptanoyl-CoA",
            "AlgaGEM: S_3_45_Hydroxypimeloyl_45_CoA_c",
            "AraGEM: S_3_45_Hydroxypimeloyl_45_CoA_c",
            "BiGG: 3hpimcoa",
            "KEGG: C06714",
            "MetaCyc: 3-HYDROXYPIMELYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -485.59,
        "deltagerr": 1.91,
        "formula": "C28H41N7O20P3S",
        "id": "cpd04103",
        "inchikey": "VGEBXBQECGWCRH-JXUSAFQPSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.0,
        "name": "3-Hydroxypimelyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:3.21;1:33:0.92;1:34:5.94;1:48:0.83;1:58:4.09",
        "pkb": "1:40:-1.06;1:42:4.95;1:44:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-OXOPIMELOYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketopimelyl-CoA; 3-Oxopimeloyl-CoA; 3-ketopimeloyl-CoA; 3-ketopimelyl-CoA; 3-oxopimeloyl-CoA; 3-oxopimelyl-CoA",
            "AlgaGEM: S_3_45_Oxopimeloyl_45_CoA_c",
            "AraGEM: S_3_45_Oxopimeloyl_45_CoA_c",
            "BiGG: 3opimcoa",
            "KEGG: C06715",
            "MetaCyc: 3-OXOPIMELOYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -496.41,
        "deltagerr": 1.98,
        "formula": "C28H39N7O20P3S",
        "id": "cpd04104",
        "inchikey": "KJXFOFKTZDJLMQ-UYRKPTJQSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 919.0,
        "name": "3-Ketopimelyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.19;1:34:0.92;1:35:5.94;1:49:0.83;1:58:3.98",
        "pkb": "1:41:-1.06;1:43:4.93;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycothiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-D-myo-inosityl-2-(N-acetylcysteinyl)amido-2-deoxy-alpha-D-glucopyranoside; 1-O-[2-(N2-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol; AcCys-GlcN-Ins; MSH; Mycothiol; mycothiol",
            "KEGG: C06717; G11174",
            "MetaCyc: CPD1G-2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.09,
        "deltagerr": 2.1,
        "formula": "C17H30N2O12S",
        "id": "cpd04105",
        "inchikey": "MQBCDKMPXVYCGO-FQBKTPCVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "Mycothiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.78;1:19:14.59;1:20:15.38;1:21:13.44;1:22:12.94;1:23:13.90;1:26:12.43;1:32:9.95",
        "pkb": "1:19:-3.65;1:20:-3.65;1:21:-3.65;1:22:-3.65;1:23:-3.65",
        "smiles": "CC(=O)N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Formylmycothiol",
        "abstract_compound": null,
        "aliases": [
            "Name: MSCH2OH; S-Formylmycothiol; S-formylmycothiol",
            "KEGG: C06718",
            "MetaCyc: CPD1G-121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.81,
        "deltagerr": 2.74,
        "formula": "C18H30N2O13S",
        "id": "cpd04106",
        "inchikey": "JFPVMCRFDBEEHF-QFVXKRNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "S-Formylmycothiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.52;1:15:12.63;1:19:14.57;1:20:15.37;1:21:13.34;1:22:12.98;1:23:13.83;1:26:12.22",
        "pkb": "1:15:-3.63;1:19:-3.65;1:20:-3.65;1:21:-3.65;1:22:-3.65;1:23:-3.65",
        "smiles": "CC(=O)N[C@@H](CSC=O)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrophloroglucinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrophloroglucinol; dihydrophloroglucinol",
            "KEGG: C06719",
            "MetaCyc: CPD-17",
            "RiceCyc: CPD-17",
            "SorghumCyc: CPD-17"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.48,
        "deltagerr": 1.65,
        "formula": "C6H7O3",
        "id": "cpd04107",
        "inchikey": "JUOPGIRJUCFNBD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Dihydrophloroglucinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.54;1:4:15.20;1:9:5.56",
        "pkb": "1:4:-2.83;1:8:-5.97;1:9:-6.93",
        "smiles": "O=C1C=C([O-])CC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dh3mchc",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate; 1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate",
            "BiGG: dh3mchc",
            "KEGG: C06720",
            "iJN746: dh3mchc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -125.48,
        "deltagerr": 1.18,
        "formula": "C8H9O4",
        "id": "cpd04108",
        "inchikey": "AXRMZRLNCOVFJZ-POYBYMJQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.23;1:9:12.47;1:11:3.68",
        "pkb": "1:5:-3.62;1:9:-4.54",
        "smiles": "CC1=CC=C[C@](O)(C(=O)[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene; cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene",
            "KEGG: C06721",
            "MetaCyc: CIS-12-DIHYDROXY-12-DIHYDRODIBENZOTHIO"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.21,
        "deltagerr": 2.52,
        "formula": "C12H10O2S",
        "id": "cpd04109",
        "inchikey": "OOOXLVUNFHBSNL-UFBFGSQYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.10;1:14:14.64",
        "pkb": "1:10:-3.56;1:14:-3.40",
        "smiles": "O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxydibenzothiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxydibenzothiophene; 1,2-dihydroxydibenzothiophene",
            "KEGG: C06722",
            "MetaCyc: 12-DIHYDROXYDIBENZOTHIOPHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.67,
        "deltagerr": 2.77,
        "formula": "C12H8O2S",
        "id": "cpd04110",
        "inchikey": "VKHFOUIAKVUCEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "1,2-Dihydroxydibenzothiophene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.06;1:14:11.02",
        "pkb": "1:10:-6.51;1:14:-6.38",
        "smiles": "Oc1ccc2sc3ccccc3c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-CARBOXYHEX-2-ENOYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Didehydro-pimeloyl-CoA; 6-Carboxyhex-2-enoyl-CoA; 6-carboxyhex-2-enoyl-CoA; 7-[2-[3-[4-[[[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-3- phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl] oxy-hydroxy-phosphinoyl]oxy-2-hydroxy-3,3-dimethyl-butanoyl] aminopropanoylamino]ethylsulfanyl]-7-oxo-hept-5-enoic acid",
            "KEGG: C06723",
            "MetaCyc: 6-CARBOXYHEX-2-ENOYL-COA",
            "iAbaylyiv4: 6-CARBOXYHEX-2-ENOYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -448.23,
        "deltagerr": 2.07,
        "formula": "C28H39N7O19P3S",
        "id": "cpd04111",
        "inchikey": "JLSPXYVUFSDGNY-RGWPIYMPSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 903.0,
        "name": "6-Carboxyhex-2-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.22;1:34:0.92;1:35:5.95;1:49:0.83;1:57:4.15",
        "pkb": "1:41:-1.06;1:43:4.96;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline; 5,6-dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline; 5,6-dihydroxy-3-methylhydroquinolin-2-one",
            "KEGG: C06725",
            "MetaCyc: CPD-982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.38,
        "deltagerr": 1.89,
        "formula": "C10H9NO3",
        "id": "cpd04112",
        "inchikey": "IYHQVDIUZANYNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.86;1:8:9.00;1:12:12.42",
        "pkb": "1:8:-6.40;1:12:-6.28;1:14:-1.61",
        "smiles": "Cc1cc2c(O)c(O)ccc2[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline; 5,6-dihydrodiol-3-methyl-2-oxo-1,2-dihydroquinoline; 5,6-dihydroxy-3-methyl-1,5,6-trihydroquinolin-2-one; 5,6-dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline",
            "KEGG: C06726",
            "MetaCyc: CPD-981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.18,
        "deltagerr": 2.33,
        "formula": "C10H11NO3",
        "id": "cpd04113",
        "inchikey": "SQVOTYNRTIAIBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.63;1:8:13.46;1:12:14.93",
        "pkb": "1:8:-3.48;1:12:-3.35;1:14:-2.49",
        "smiles": "Cc1cc2c([nH]c1=O)C=CC(O)C2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dihydro-3-ethylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Dihydro-3-ethylcatechol; cis-1,2-dihydro-3-ethylcatechol; cis-2,3-Dihydroxy-2,3-dihydroethylbenzene; cis-2,3-dihydroxy-2,3-dihydroethylbenzene; cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol; cis-3-ethyl-cyclohexa-3,5-diene-1,2-diol",
            "KEGG: C06727",
            "MetaCyc: CIS-12-DIHYDRO-3-ETHYLCATECHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.12,
        "deltagerr": 1.73,
        "formula": "C8H12O2",
        "id": "cpd04114",
        "inchikey": "BACDCBUEYBFLFV-JGVFFNPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "cis-1,2-Dihydro-3-ethylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.34;1:10:14.81",
        "pkb": "1:6:-3.43;1:10:-3.34",
        "smiles": "CCC1=CC=C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxyethylbenzene; 2,3-dihydroxyethylbenzene; 3-Ethyl-benzene-1,2-diol; 3-Ethylcatechol; 3-ethyl-benzene-1,2-diol; 3-ethylcatechol",
            "EcoCyc: 3-ETHYLCATECHOL",
            "KEGG: C06728",
            "MetaCyc: 3-ETHYLCATECHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.75,
        "deltagerr": 1.04,
        "formula": "C8H10O2",
        "id": "cpd04115",
        "inchikey": "UUCQGNWZASKXNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "3-Ethylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.99;1:10:9.56",
        "pkb": "1:6:-6.28;1:10:-6.29",
        "smiles": "CCc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dh4mchc",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid; 4-methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid; cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate; cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate",
            "BiGG: dh4mchc",
            "KEGG: C06729",
            "MetaCyc: CIS-12-DIHYDROXY-ETCETERA-CARBOXYLATE",
            "iJN746: dh4mchc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -125.48,
        "deltagerr": 1.18,
        "formula": "C8H9O4",
        "id": "cpd04116",
        "inchikey": "KWQSYZVAOWYCNP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.49;1:7:14.38;1:9:3.68",
        "pkb": "1:5:-4.54;1:7:-3.55",
        "smiles": "CC1=CC(O)C(O)(C(=O)[O-])C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mcat",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-4-methylbenzene; 3,4-Dihydroxytoluene; 4-Methyl-1,2-benzenediol; 4-Methylcatechol; 4-methylcatechol",
            "AlgaGEM: S_4_45_Methylcatechol_c",
            "BiGG: 4mcat",
            "KEGG: C06730",
            "MetaCyc: 4-METHYLCATECHOL",
            "iJN746: 4mcat"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.59,
        "deltagerr": 1.03,
        "formula": "C7H8O2",
        "id": "cpd04117",
        "inchikey": "ZBCATMYQYDCTIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "4-Methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.55;1:6:13.01",
        "pkb": "1:4:-6.29;1:6:-6.24",
        "smiles": "Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate; 1,2-dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate",
            "KEGG: C06731",
            "MetaCyc: 12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.91,
        "deltagerr": 1.81,
        "formula": "C8H9O4",
        "id": "cpd04118",
        "inchikey": "LHEBXDITPBTHSR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.37;1:9:14.38;1:10:3.67",
        "pkb": "1:5:-4.59;1:9:-3.55",
        "smiles": "CC1=CC=CC(O)C1(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,beta-Didehydrotryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,beta-Didehydrotryptophan; alpha,beta-didehydrotryptophan",
            "KEGG: C06732",
            "MetaCyc: ALPHABETA-DIDEHYDROTRYPTOPHAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.57,
        "deltagerr": 1.71,
        "formula": "C11H10N2O2",
        "id": "cpd04119",
        "inchikey": "HXAJMKJPBQFASJ-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "alpha,beta-Didehydrotryptophan",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.13;1:14:4.40",
        "pkb": "1:12:7.49",
        "smiles": "[NH3+]/C(=C/c1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8'-apo-beta-Carotenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,11,15-tetramethyl-17-[(2,6,6-trimethyl-1-cyclohexenyl)] heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol; 8'-apo-beta-Carotenol; 8'-apo-beta-carotenol",
            "KEGG: C06733",
            "MetaCyc: 8-APO-BETA-CAROTENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 560.97,
        "deltagerr": 3.77,
        "formula": "C30H42O",
        "id": "cpd04120",
        "inchikey": "YKSARTKNUYWHKA-DOKBYWHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "8'-apo-beta-Carotenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:16.76",
        "pkb": "1:31:-2.03",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CO)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14'-apo-beta-Carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 14'-apo-beta-Carotenal; 14'-apo-beta-carotenal; 5,9-dimethyl-11-[(2,6,6-trimethyl-1-cyclohexenyl)]undeca-2,4,6, 8,10-pentaenal",
            "KEGG: C06734",
            "MetaCyc: 14-APO-BETA-CAROTENAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 385.24,
        "deltagerr": 2.81,
        "formula": "C22H30O",
        "id": "cpd04121",
        "inchikey": "NGISIFNAHMKVQR-SSRYJDFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "14'-apo-beta-Carotenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:-4.26",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amacald",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoacetaldehyde; 2-aminoacetaldehyde; Aminoacetaldehyde; aminoacetaldehyde",
            "BiGG: aacald",
            "EcoCyc: CPD-1772",
            "KEGG: C06735",
            "MetaCyc: CPD-1772",
            "iAF1260: aacald"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.24,
        "deltagerr": 0.35,
        "formula": "C2H6NO",
        "id": "cpd04122",
        "inchikey": "LYIIBVSRGJSHAV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Aminoacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.87",
        "pkb": "1:3:7.81;1:4:-7.56",
        "smiles": "[NH3+]CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11E)-Tetradecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-Tetradecenoyl-CoA; (11E)-tetradecenoyl-CoA; (E)-11-Tetradecenoyl-CoA; (E)-11-tetradecenoyl-CoA; (E)-tetradec-11-enoyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-(2-tetradec-11- enoylsulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]-phosphinoyl] oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid",
            "KEGG: C06736",
            "MetaCyc: E-11-TETRADECENOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -189.32,
        "deltagerr": 2.44,
        "formula": "C35H56N7O17P3S",
        "id": "cpd04123",
        "inchikey": "WFGNMSCJASVFQK-XNKJMYHLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.0,
        "name": "(11E)-Tetradecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-Tetradecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-Tetradecenoyl-CoA; (11Z)-tetradec-11-enoyl-CoA; (11Z)-tetradecenoyl-CoA; (Z)-11-Tetradecenoyl-CoA; (Z)-11-tetradecenoyl-CoA; cis-tetradec-11-enoyl-CoA",
            "KEGG: C06737",
            "MetaCyc: Z-11-TETRADECENOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -189.32,
        "deltagerr": 2.44,
        "formula": "C35H56N7O17P3S",
        "id": "cpd04124",
        "inchikey": "WFGNMSCJASVFQK-UQEDNJKXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.0,
        "name": "(11Z)-Tetradecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-p-Coumarate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-p-Coumarate; cis-p-coumarate",
            "KEGG: C06738",
            "MetaCyc: CIS-P-COUMARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.09,
        "deltagerr": 0.74,
        "formula": "C9H7O3",
        "id": "cpd04125",
        "inchikey": "NGSWKAQJJWESNS-UTCJRWHESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "cis-p-Coumarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.51;1:11:3.31",
        "pkb": "1:10:-5.95",
        "smiles": "O=C([O-])/C=C\\c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxybiphenyl-2-sulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxybiphenyl-2-sulfinate; 2'-hydroxybiphenyl-2-sulfinate; 2-(2-Hydroxyphenyl)benzenesulfinate; 2-(2-hydroxyphenyl)benzenesulfinate; HBPSi",
            "KEGG: C06742",
            "MetaCyc: CPD-945"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9O3S",
        "id": "cpd04126",
        "inchikey": "HPKSNFTYZHYEKV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "2'-Hydroxybiphenyl-2-sulfinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:9.68;1:14:0.88",
        "pkb": "1:11:-5.59",
        "smiles": "O=S([O-])c1ccccc1-c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylphenylethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-Phenylethyl)-acetamide; N-(2-phenylethyl)-acetamide; N-Acetyl-2-phenylethylamine; N-Acetylphenylethylamine; N-acetylphenylethylamine",
            "KEGG: C06746",
            "MetaCyc: N-ACETYLPHENYLETHYLAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.85,
        "deltagerr": 0.74,
        "formula": "C10H13NO",
        "id": "cpd04127",
        "inchikey": "MODKMHXGCGKTLE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "N-Acetylphenylethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.21",
        "pkb": "1:12:-1.57",
        "smiles": "CC(=O)NCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PMSF",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzenemethanesulfonyl fluoride; PMSF; Phenylmethanesulfonyl fluoride; phenylmethanesulfonyl fluoride",
            "EcoCyc: CPD-5541",
            "KEGG: C06747",
            "MetaCyc: CPD-5541",
            "PlantCyc: CPD-5541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7FO2S",
        "id": "cpd04128",
        "inchikey": "YBYRMVIVWMBXKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "PMSF",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.61",
        "pkb": "",
        "smiles": "O=S(=O)(F)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Propanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminopropane; 2-Propanamine; Isopropylamine; Monoisopropylamine; isopropylamine",
            "KEGG: C06748",
            "MetaCyc: ISOPROPYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.79,
        "deltagerr": 0.45,
        "formula": "C3H10N",
        "id": "cpd04129",
        "inchikey": "JJWLVOIRVHMVIS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "2-Propanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:10.43",
        "smiles": "CC(C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxycyclohex-1-enecarbonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}; 6-Hydroxycyclohex-1-ene-1-carbonyl-CoA; 6-Hydroxycyclohex-1-ene-1-carboxyl-CoA; 6-Hydroxycyclohex-1-enecarbonyl-CoA; 6-hydroxycyclohex-1-ene-1-carbonyl-CoA; 6-hydroxycyclohex-1-ene-1-carboxyl-CoA; 6-hydroxycyclohex-1-enecarbonyl-CoA",
            "BiGG: 6hch1eccoa",
            "KEGG: C06749",
            "MetaCyc: 6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -410.95,
        "deltagerr": 2.51,
        "formula": "C28H40N7O18P3S",
        "id": "cpd04130",
        "inchikey": "WBCJUEJWJADAGR-CRVKRRNDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "6-Hydroxycyclohex-1-enecarbonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Prenyl-L-cysteine; S-Prenyl-L-cysteine; S-prenyl-L-cysteine; prenyl-L-cysteine",
            "AraCyc: S-PRENYL-L-CYSTEINE",
            "BrachyCyc: S-PRENYL-L-CYSTEINE",
            "CornCyc: S-PRENYL-L-CYSTEINE",
            "KEGG: C06751",
            "MetaCyc: S-PRENYL-L-CYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.48,
        "deltagerr": 1.09,
        "formula": "C8H15NO2S",
        "id": "cpd04131",
        "inchikey": "ULHWZNASVJIOEM-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Prenyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.66",
        "pkb": "1:6:9.14",
        "smiles": "CC(C)=CCSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dutch liquid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dichloroethane; 1,2-dichloroethane; Dutch liquid; Ethylene dichloride; Glycol dichloride",
            "KEGG: C06752",
            "MetaCyc: 12-DICHLOROETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.51,
        "deltagerr": 0.71,
        "formula": "C2H4Cl2",
        "id": "cpd04132",
        "inchikey": "WSLDOOZREJYCGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "Dutch liquid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloroethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloroethanol; 2-chloroethanol; Ethylene chlorohydrin; Glycol chlorohydrin",
            "KEGG: C06753",
            "MetaCyc: 2-CHLOROETHANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.28,
        "deltagerr": 0.41,
        "formula": "C2H5ClO",
        "id": "cpd04133",
        "inchikey": "SZIFAVKTNFCBPC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "2-Chloroethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.86",
        "pkb": "1:3:-2.86",
        "smiles": "OCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloroethanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloroethanal; 2-chloroacetaldehyde; 2-chloroethanal; Chloroacetaldehyde; chloroacetaldehyde; chloroaldehyde; chloroethanal; monochloroacetaldehyde",
            "AlgaGEM: S_Chloroacetaldehyde_c",
            "EcoCyc: CHLOROACETALDEHYDE",
            "KEGG: C06754",
            "MetaCyc: CHLOROACETALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.64,
        "deltagerr": 0.42,
        "formula": "C2H3ClO",
        "id": "cpd04134",
        "inchikey": "QSKPIOLLBIHNAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "2-Chloroethanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.07",
        "pkb": "1:3:-7.29",
        "smiles": "O=CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloroacetate; Chloroacetic acid; Chloroethanoic acid; chloroacetate; chloroacetic acid",
            "KEGG: C06755",
            "MaizeCyc: CHLOROACETIC-ACID",
            "MetaCyc: CHLOROACETIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.11,
        "deltagerr": 0.44,
        "formula": "C2H2ClO2",
        "id": "cpd04135",
        "inchikey": "FOCAUTSVDIKZOP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 93.0,
        "name": "Chloroacetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.06",
        "pkb": "",
        "smiles": "O=C([O-])CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-xyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dimethylbenzene; 1,4-dimethylbenzene; p-Methyltoluene; p-Xylene; p-xylene; para-xylene",
            "BiGG: p_xyl",
            "KEGG: C06756",
            "MetaCyc: CPD-1422",
            "iJN746: p-xyl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.74,
        "deltagerr": 0.73,
        "formula": "C8H10",
        "id": "cpd04136",
        "inchikey": "URLKBWYHVLBVBO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "p-Xylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mbzalc",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(hydroxymethyl)toluene; 4-Methylbenzyl alcohol; 4-Tolylcarbinol; 4-methyl-benzenemethanol; 4-methylbenzyl alcohol; 4-tolylcarbinol; alpha-Hydroxy-p-xylene; p-methylbenzyl alcohol; p-tolyl alcohol; p-tolylcarbinol",
            "BiGG: 4mbzalc",
            "BrachyCyc: 4-METHYLBENZYL-ALCOHOL",
            "KEGG: C06757",
            "MetaCyc: 4-METHYLBENZYL-ALCOHOL",
            "iJN746: 4mbzalc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.33,
        "deltagerr": 0.67,
        "formula": "C8H10O",
        "id": "cpd04137",
        "inchikey": "KMTDMTZBNYGUNX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "4-Tolylcarbinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.06",
        "pkb": "1:7:-2.77",
        "smiles": "Cc1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4mbzald",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylbenzaldehyde; 4-Toluylaldehyde; 4-methylbenzaldehyde; 4-tolualdehyde; p-4-methylbenzaldehyde; p-Formyltoluene; p-Methylbenzaldehyde; p-Tolualdehyde; p-tolualdehyde; p-toluylaldehyde; para-tolualdehyde",
            "BiGG: 4mbzald",
            "BrachyCyc: CPD-8773",
            "KEGG: C06758",
            "MetaCyc: CPD-8773",
            "iJN746: 4mbzald"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.96,
        "deltagerr": 0.7,
        "formula": "C8H8O",
        "id": "cpd04138",
        "inchikey": "FXLOVSHXALFLKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "p-Tolualdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.10",
        "smiles": "Cc1ccc(C=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hmccms",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate; 2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde; 2-hydroxy-5-methylmuconate semialdehyde",
            "BiGG: hmccms",
            "KEGG: C06760",
            "MetaCyc: CPD-9163",
            "iJN746: hmccms"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.68,
        "deltagerr": 0.66,
        "formula": "C7H7O4",
        "id": "cpd04139",
        "inchikey": "ADNFTGVUUFRKSK-JGDUWUCISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.77;1:9:3.45",
        "pkb": "1:6:-6.08;1:11:-4.89",
        "smiles": "C/C(C=O)=C/C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxohex-trans-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E)-2-Oxohexenoic acid; 2-Oxohex-trans-4-enoate",
            "KEGG: C06761"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.59,
        "deltagerr": 0.46,
        "formula": "C6H7O3",
        "id": "cpd04140",
        "inchikey": "XGNKMQBCAVIQOR-NSCUHMNNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "2-Oxohex-trans-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.64;1:5:3.38",
        "pkb": "1:4:-9.74",
        "smiles": "C/C=C/CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hoxoh",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-hydroxy-2-oxohexanoate; 4-Hydroxy-2-oxohexanoate; 4-Hydroxy-2-oxohexanoic acid; 4-Hydroxy-2-oxohexanoicacid; 4-hydroxy-2-oxohexanoate",
            "BiGG: 4hoxoh",
            "KEGG: C06762",
            "MetaCyc: CPD-13722",
            "iJN746: 4hoxoh"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.95,
        "deltagerr": 0.28,
        "formula": "C6H9O4",
        "id": "cpd04141",
        "inchikey": "ALFQPWXBAWHVDP-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "4-Hydroxy-2-oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.10;1:8:3.26",
        "pkb": "1:5:-9.71;1:7:-2.77",
        "smiles": "CC[C@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nojirimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-5-deoxy-D-glucopyranose; 5-amino-5-deoxy-D-galactopyranoside; 5-amino-5-deoxy-D-glucopyranose; Nojirimycin; nojirimycin",
            "EcoCyc: 5-AMINO-5-DEOXY-D-GALACTOPYRANOSIDE",
            "KEGG: C06763",
            "MetaCyc: 5-AMINO-5-DEOXY-D-GALACTOPYRANOSIDE; CPD-16889"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.89,
        "deltagerr": 2.3,
        "formula": "C6H14NO5",
        "id": "cpd04142",
        "inchikey": "BGMYHTUCJVZIRP-GASJEMHNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Nojirimycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.34;1:8:15.44;1:10:14.86;1:11:13.19;1:12:14.08",
        "pkb": "1:3:7.10;1:6:-3.47;1:8:-2.79;1:10:-3.65;1:11:-3.78;1:12:-3.77",
        "smiles": "OC[C@H]1[NH2+]C(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetranactin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetranactin",
            "KEGG: C06764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -359.04,
        "deltagerr": 5.05,
        "formula": "C44H72O12",
        "id": "cpd04143",
        "inchikey": "NKNPHSJWQZXWIX-DCVDGXQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.0,
        "name": "Tetranactin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-3.57;1:11:-6.52;1:23:-6.94;1:24:-4.00;1:30:-4.35;1:39:-7.29;1:51:-7.72;1:52:-4.77",
        "smiles": "CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bambermycin; Flavomycin; Moenomycin A; moenomycin",
            "EcoCyc: MOENOMYCIN",
            "KEGG: C06765",
            "MetaCyc: MOENOMYCIN"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1082.53,
        "deltagerr": 8.15,
        "formula": "C69H103N4O35P",
        "id": "cpd04144",
        "inchikey": "PERZMHJGZKHNGU-JGYWJTCASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1579.0,
        "name": "Flavomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:19.26;1:19:1.57;1:24:12.34;1:26:3.09;1:43:3.72;1:51:11.78;1:87:14.28;1:100:4.90",
        "pkb": "1:100:-7.23",
        "smiles": "C=C(C/C=C(\\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C/CO[C@H](COP(=O)([O-])O[C@H]1O[C@H](C(=O)[O-])[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)NC4=C([O-])CCC4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hemin; Hemine; hemin; hemine; protohemin",
            "KEGG: C06767",
            "MetaCyc: CPD-11678"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H30ClFeN4O4",
        "id": "cpd04145",
        "inchikey": "BTIJJDXEELBZFS-HXFTUNQESA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "Hemine",
        "notes": [
            "GC"
        ],
        "pka": "1:35:4.45;1:39:3.88",
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        "source": "Primary Database"
    },
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        "abbreviation": "Vibriobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vibriobactin; vibriobactin",
            "KEGG: C06769",
            "MaizeCyc: CPD-2002",
            "MetaCyc: CPD-2002"
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        "comprised_of": null,
        "deltag": 110.96,
        "deltagerr": 3.94,
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        "id": "cpd04146",
        "inchikey": "LLMKLMMXMOTPRU-YOAXHERRSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 705.0,
        "name": "Vibriobactin",
        "notes": [
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            "EQU"
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        "source": "Primary Database"
    },
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        "abbreviation": "Dactinomycin",
        "abstract_compound": null,
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            "Name: Actinomycin D; Cosmegen; Dactinomycin; actinomycin C1; actinomycin D; actinomycin IV; dactinomycin",
            "KEGG: C06770",
            "MetaCyc: ACTINOMYCIN-D"
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        "deltagerr": 10000000.0,
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        "name": "Dactinomycin",
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        "source": "Primary Database"
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        "abstract_compound": null,
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            "AraCyc: CPD0-2459",
            "EcoCyc: CPD0-2459",
            "KEGG: C06771",
            "MetaCyc: CPD0-2459",
            "PlantCyc: CPD0-2459"
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        "name": "Trolamine",
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        "pkb": "1:1:8.44;1:8:-2.54;1:9:-2.54;1:10:-2.54",
        "smiles": "OCC[NH+](CCO)CCO",
        "source": "Primary Database"
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        "abbreviation": "Diethanolamine",
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        "aliases": [
            "Name: Diethanolamine",
            "KEGG: C06772"
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        "name": "Diethanolamine",
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            "EQU"
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        "pkb": "1:1:9.26;1:6:-2.54;1:7:-2.54",
        "smiles": "OCC[NH2+]CCO",
        "source": "Primary Database"
    },
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        "abbreviation": "11-O-Demethylpradinone II",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-O-Demethylpradinone II",
            "KEGG: C06773"
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        "linked_compound": null,
        "mass": 479.0,
        "name": "11-O-Demethylpradinone II",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "11-O-Demethyl-7-methoxypradinone II",
        "abstract_compound": null,
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            "KEGG: C06774"
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        "name": "11-O-Demethyl-7-methoxypradinone II",
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        "source": "Primary Database"
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        "aliases": [
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        "source": "Primary Database"
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        "aliases": [
            "Name: 11-O-Demethylpradimicinone I",
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        "mass": 534.0,
        "name": "11-O-Demethylpradimicinone I",
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        "source": "Primary Database"
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        "abbreviation": "Pradimicinone I",
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            "KEGG: C06777"
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        "name": "Pradimicinone I",
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        "source": "Primary Database"
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        "aliases": [
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        "name": "11-O-Demethylpradimicinone II",
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        "abbreviation": "11-O-Demethyl-7-methoxypradimicinone II",
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        "name": "Pradimicinone II",
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        "abbreviation": "7-Methoxypradimicinone II",
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        "name": "7-Methoxypradimicinone II",
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        "name": "Pradimicin B",
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        "pka": "1:10:11.54;1:14:7.01;1:37:12.15;1:42:8.10;1:47:2.74;1:56:12.68;1:59:13.93",
        "pkb": "1:10:-5.78;1:14:-6.78;1:37:-3.94;1:42:-5.41;1:50:8.95;1:56:-3.95;1:59:-3.67",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)NC(C)C(=O)[O-])c([O-])c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexylosylpradimicin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexylosylpradimicin C",
            "KEGG: C06785"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -133.4,
        "deltagerr": 7.91,
        "formula": "C34H33N2O14",
        "id": "cpd04162",
        "inchikey": "RLAZQZRIYCOWMY-OVAHQGMASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 694.0,
        "name": "Dexylosylpradimicin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.62;1:14:7.01;1:16:13.35;1:37:12.41;1:42:8.10;1:45:14.30;1:47:2.74",
        "pkb": "1:10:-5.78;1:14:-6.78;1:16:-3.57;1:37:-3.93;1:42:-5.41;1:45:-3.51;1:50:8.94",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NC(C)C(=O)[O-])c1[O-])[C@H](O[C@@H]1O[C@H](C)[C@H]([NH3+])[C@H](O)[C@H]1O)[C@H]3O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pradimicin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Benanomicin B; Pradimicin C",
            "KEGG: C06786"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -493.12,
        "deltagerr": 6.48,
        "formula": "C39H41N2O18",
        "id": "cpd04163",
        "inchikey": "IHIIRQILYAXIOH-FWFMMWRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 826.0,
        "name": "Pradimicin C",
        "notes": [
            "GC"
        ],
        "pka": "1:10:7.01;1:14:11.54;1:35:12.15;1:44:2.74;1:47:8.08;1:55:12.68;1:58:13.93",
        "pkb": "1:10:-6.78;1:14:-5.78;1:35:-3.94;1:47:-5.41;1:50:8.85;1:55:-3.95;1:58:-3.67",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NC(C)C(=O)[O-])c1[O-])[C@H](O[C@@H]1O[C@H](C)[C@H]([NH3+])[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexylosylbenanomicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexylosylbenanomicin A",
            "KEGG: C06787"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -188.81,
        "deltagerr": 7.93,
        "formula": "C34H31NO15",
        "id": "cpd04164",
        "inchikey": "PRUXMUKWYBVNMB-OVAHQGMASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 694.0,
        "name": "Dexylosylbenanomicin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.01;1:14:11.59;1:16:14.77;1:37:12.30;1:42:8.17;1:45:13.05;1:47:3.04;1:50:13.60",
        "pkb": "1:10:-5.78;1:14:-6.78;1:16:-3.57;1:37:-3.95;1:42:-5.41;1:45:-3.68;1:50:-3.61",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NC(C)C(=O)[O-])c1[O-])[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H]3O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benanomicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Benanomicin A",
            "KEGG: C06788"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -233.17,
        "deltagerr": 7.97,
        "formula": "C39H39NO19",
        "id": "cpd04165",
        "inchikey": "GOYUMGXIFMGKFN-FWFMMWRZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 826.0,
        "name": "Benanomicin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.01;1:14:11.53;1:35:12.11;1:44:3.04;1:47:8.17;1:50:13.26;1:55:12.59;1:58:14.01",
        "pkb": "1:10:-6.78;1:14:-5.78;1:35:-3.95;1:47:-5.41;1:50:-3.62;1:55:-3.95;1:58:-3.67",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NC(C)C(=O)[O-])c1[O-])[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PCE",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,2,2-tetrachloroethylene; PCE; Perchloroethylene; Tetrachloroethene; tetrachloroethene; tetrachloroethylene",
            "KEGG: C06789",
            "MetaCyc: TETRACHLOROETHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.6,
        "deltagerr": 0.71,
        "formula": "C2Cl4",
        "id": "cpd04166",
        "inchikey": "CYTYCFOTNPOANT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "PCE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TCE",
        "abstract_compound": null,
        "aliases": [
            "Name: TCE; Trichloroethene; Trichloroethylene; trichloroethene; trichloroethylene",
            "AlgaGEM: S_Trichloroethene_c",
            "KEGG: C06790",
            "MetaCyc: TRICHLOROETHENE",
            "PlantCyc: TRICHLOROETHENE",
            "PoplarCyc: TRICHLOROETHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.82,
        "deltagerr": 0.71,
        "formula": "C2HCl3",
        "id": "cpd04167",
        "inchikey": "XSTXAVWGXDQKEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "TCE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,2-Dichloroethene",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-1,2-DCE; trans-1,2-Dichloroethene; trans-1,2-dichloroethene; trans-Acetylene dichloride",
            "KEGG: C06791",
            "MetaCyc: TRANS-12-DCE",
            "iRS1563: M_C06791_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.13,
        "deltagerr": 0.71,
        "formula": "C2H2Cl2",
        "id": "cpd04168",
        "inchikey": "KFUSEUYYWQURPO-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "trans-1,2-Dichloroethene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl/C=C/Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dichloroethene",
        "abstract_compound": null,
        "aliases": [
            "Name: DCE; cis-1,2-DCE; cis-1,2-Dichloroethene; cis-1,2-dichloroethene; cis-Acetylene dichloride; dichloroethene",
            "KEGG: C06792",
            "MetaCyc: DICHLOROETHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.12,
        "deltagerr": 0.71,
        "formula": "C2H2Cl2",
        "id": "cpd04169",
        "inchikey": "KFUSEUYYWQURPO-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "cis-1,2-Dichloroethene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl/C=C\\Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroethylene; VC; Vinyl chloride; chloroethene; vinyl chloride; vinyl-chloride",
            "KEGG: C06793",
            "MetaCyc: VINYL-CHLORIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.48,
        "deltagerr": 0.71,
        "formula": "C2H3Cl",
        "id": "cpd04170",
        "inchikey": "BZHJMEDXRYGGRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Chloroethylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Granaticin",
        "abstract_compound": null,
        "aliases": [
            "Name: Granaticin; granaticin",
            "KEGG: C06799",
            "MetaCyc: CPD-13960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H20O10",
        "id": "cpd04171",
        "inchikey": "QBQXQYSJPWXZJL-NWVAQQJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "Granaticin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.20;1:11:10.15;1:15:8.08;1:16:14.52",
        "pkb": "1:9:-4.18;1:11:-4.90;1:13:-3.92;1:15:-5.69;1:16:-3.41;1:21:-8.00;1:26:-4.52;1:32:-7.05",
        "smiles": "CC1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin B1; aflatoxin B1",
            "BiGG: aflatoxin",
            "KEGG: C06800",
            "MetaCyc: CPD-4592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.23,
        "deltagerr": 4.09,
        "formula": "C17H12O6",
        "id": "cpd04172",
        "inchikey": "OQIQSTLJSLGHID-WNWIJWBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Aflatoxin B1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.59",
        "pkb": "1:10:-5.54;1:14:-4.97;1:18:-4.44;1:19:-7.27",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracenomycin C; tetracenomycin C",
            "KEGG: C06801",
            "MetaCyc: CPD-15533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.8,
        "deltagerr": 4.76,
        "formula": "C23H20O11",
        "id": "cpd04173",
        "inchikey": "ULHJWHCSSAEMLW-UEVCKROQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Tetracenomycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:13.33;1:24:11.35;1:25:9.88;1:29:7.72",
        "pkb": "1:21:-5.16;1:23:-3.92;1:24:-4.77;1:25:-5.02;1:26:-4.56;1:29:-5.77;1:31:-7.03",
        "smiles": "COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acarbose",
        "abstract_compound": null,
        "aliases": [
            "Name: Acarbose; Glucobay; Prandase; acarbose",
            "KEGG: C06802; G00673",
            "MetaCyc: CPD-17528"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -170.02,
        "deltagerr": 2.12,
        "formula": "C25H44NO18",
        "id": "cpd04174",
        "inchikey": "XUFXOAAUWZOOIT-UGEKTDRHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.0,
        "name": "Acarbose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.46;1:21:12.45;1:30:13.29;1:31:12.01;1:41:13.87;1:42:11.23;1:43:12.87",
        "pkb": "1:9:-3.63;1:12:7.03;1:21:-3.93;1:30:-3.69;1:31:-3.95;1:41:-3.69;1:42:-4.39;1:43:-3.94",
        "smiles": "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acebutolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Acebutolol",
            "KEGG: C06803"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 178.75,
        "deltagerr": 1.76,
        "formula": "C18H29N2O4",
        "id": "cpd04175",
        "inchikey": "GOEMGAFJFRBGGG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Acebutolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.61;1:13:14.56;1:15:13.91",
        "pkb": "1:4:-5.30;1:11:-7.65;1:15:-3.20;1:17:9.65;1:19:-3.79",
        "smiles": "CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetaminophen",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetaminophen; Datril; N-acetyl-4-aminophenol; N-acetyl-p-aminophenol; N-acetyl-para-aminophenol; Paracetamol; Tylenol; acetaminophen; datril; paracetamol; tylenol",
            "KEGG: C06804",
            "MetaCyc: CPD-7669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.65,
        "deltagerr": 0.75,
        "formula": "C8H9NO2",
        "id": "cpd04176",
        "inchikey": "RZVAJINKPMORJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "Acetaminophen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.65;1:11:9.46",
        "pkb": "1:10:-4.36;1:11:-5.94",
        "smiles": "CC(=O)Nc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetazolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetazolamide; acetazolamide",
            "EcoCyc: CPD0-1626",
            "KEGG: C06805",
            "MetaCyc: CPD0-1626"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N4O3S2",
        "id": "cpd04177",
        "inchikey": "PPCFSEIOYQJRDN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Acetazolamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:7.28;1:10:6.55",
        "pkb": "1:6:-3.32;1:13:-7.46",
        "smiles": "CC(=O)[N-]c1nnc(S(N)(=O)=O)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetohexamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetohexamide",
            "KEGG: C06806"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N2O4S",
        "id": "cpd04178",
        "inchikey": "VGZSUPCWNCWDAN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Acetohexamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.31;1:10:15.77;1:13:17.82",
        "pkb": "1:11:-7.42",
        "smiles": "CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetophenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetophenazine",
            "KEGG: C06807"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 360.53,
        "deltagerr": 4.47,
        "formula": "C23H30N3O2S",
        "id": "cpd04179",
        "inchikey": "WNTYBHLDCKXEOT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.0,
        "name": "Acetophenazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:16.18;1:29:15.46",
        "pkb": "1:2:-5.91;1:19:-8.77;1:21:2.01;1:26:7.78;1:29:-2.54",
        "smiles": "CC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](CCO)CC1)c1ccccc1S2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetohydroxamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetohydroxamic acid; acetohydroxamate; acetohydroxamic acid",
            "KEGG: C06808",
            "MetaCyc: CPD-20115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 0.67,
        "formula": "C2H5NO2",
        "id": "cpd04180",
        "inchikey": "RRUDCFGSUDOHDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Acetohydroxamic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:17.38;1:5:8.94",
        "pkb": "1:4:-7.86;1:5:-5.45",
        "smiles": "CC(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylcysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylcysteine; N-Acetyl-L-cysteine; N-acetyl-L-cysteine; acetylcysteine",
            "EcoCyc: CPD-9175",
            "KEGG: C06809",
            "MetaCyc: CPD-9175"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.31,
        "deltagerr": 0.83,
        "formula": "C5H8NO3S",
        "id": "cpd04181",
        "inchikey": "PWKSKIMOESPYIA-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Acetylcysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.78;1:6:3.82;1:8:10.05",
        "pkb": "1:10:-2.00",
        "smiles": "CC(=O)N[C@@H](CS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aciclovir",
        "abstract_compound": null,
        "aliases": [
            "Name: Aciclovir; Acyclovir",
            "KEGG: C06810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.52,
        "deltagerr": 2.47,
        "formula": "C8H11N5O3",
        "id": "cpd04182",
        "inchikey": "MKUXAQIIEYXACX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Aciclovir",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.16;1:16:15.12",
        "pkb": "1:4:0.60;1:6:-2.52;1:11:-5.67;1:13:-4.78;1:16:-2.75",
        "smiles": "Nc1nc2c(ncn2COCCO)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lincomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lincomycin",
            "KEGG: C06812"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.4,
        "deltagerr": 2.28,
        "formula": "C18H35N2O6S",
        "id": "cpd04183",
        "inchikey": "OJMMVQQUTAEWLP-KIDUDLJLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Lincomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.97;1:9:13.56;1:12:15.11;1:15:14.54;1:18:12.37",
        "pkb": "1:3:-4.60;1:9:-3.64;1:12:-2.88;1:15:-3.66;1:17:-2.68;1:18:-3.75;1:21:7.97",
        "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrobenzol",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrobenzene; Nitrobenzol; benzene-NO2; nitro-benzene; nitrobenzene",
            "AlgaGEM: S_Nitrobenzene_c",
            "AraGEM: S_Nitrobenzene_c",
            "KEGG: C06813",
            "MetaCyc: BENZENE-NO2",
            "TS_Athaliana: met320_c; met320_m; met320_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5NO2",
        "id": "cpd04184",
        "inchikey": "LQNUZADURLCDLV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "Nitrobenzol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Xylose-5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-phosphono-D-xylose; D-Xylose-5-phosphate; D-xylose 5-(dihydrogen phosphate); D-xylose 5-phosphate; [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate",
            "KEGG: C06814",
            "MetaCyc: CPD-17006"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.22,
        "deltagerr": 0.27,
        "formula": "C5H9O8P",
        "id": "cpd04185",
        "inchikey": "PPQRONHOSHZGFQ-VPENINKCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "D-Xylose-5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.83;1:6:13.45;1:8:12.34;1:12:1.49;1:13:6.52",
        "pkb": "1:4:-3.68;1:6:-3.54;1:8:-3.89;1:10:-7.63",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alprazolam",
        "abstract_compound": null,
        "aliases": [
            "Name: Alprazolam",
            "KEGG: C06817"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.51,
        "deltagerr": 3.32,
        "formula": "C17H13ClN4",
        "id": "cpd04186",
        "inchikey": "VREFGVBLTWBCJP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Alprazolam",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.20",
        "pkb": "1:5:5.01;1:18:-9.34;1:19:1.45",
        "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amantadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amantadine",
            "KEGG: C06818"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18N",
        "id": "cpd04187",
        "inchikey": "DKNWSYNQZKUICI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Amantadine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:10.71",
        "smiles": "[NH3+]C12CC3CC(CC(C3)C1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amifostine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amifostine",
            "KEGG: C06819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -188.43,
        "deltagerr": 1.34,
        "formula": "C5H15N2O3PS",
        "id": "cpd04188",
        "inchikey": "JKOQGQFVAUAYPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Amifostine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.06;1:12:6.83",
        "pkb": "1:6:10.71;1:10:8.66",
        "smiles": "[NH3+]CCC[NH2+]CCSP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amikacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amikacin; amikacin",
            "KEGG: C06820",
            "MetaCyc: CPD-14197"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10.91,
        "deltagerr": 2.57,
        "formula": "C22H47N5O13",
        "id": "cpd04189",
        "inchikey": "LKCWBDHBTVXHDL-RMDFUYIESA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.0,
        "name": "Amikacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:12.71;1:21:14.04;1:35:13.26;1:36:12.10",
        "pkb": "1:19:8.34;1:20:-3.78;1:26:9.79;1:33:8.80;1:35:-3.68;1:36:-3.95;1:39:9.22",
        "smiles": "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amiloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Amiloride; Amipramidin; Amipramizid; Amipramizide; Guanamprazin; Guanamprazine; Midamor; amiloride",
            "EcoCyc: CPD-10324",
            "KEGG: C06821",
            "MetaCyc: CPD-10324"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 104.45,
        "deltagerr": 1.97,
        "formula": "C6H9ClN7O",
        "id": "cpd04190",
        "inchikey": "XSDQTOBWRPYKKA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Amiloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.43;1:9:19.39;1:11:19.38;1:12:17.81",
        "pkb": "1:6:2.37;1:9:-7.31;1:11:-4.86;1:12:-7.55;1:14:7.35",
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amiodarone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone; Amiodarone; amiodarone",
            "KEGG: C06823",
            "MetaCyc: CPD-20535"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 50.16,
        "deltagerr": 3.72,
        "formula": "C25H30I2NO3",
        "id": "cpd04191",
        "inchikey": "IYIKLHRQXLHMJQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.0,
        "name": "Amiodarone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-3.01;1:12:-8.02;1:18:-7.17;1:23:9.08",
        "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amitriptyline",
        "abstract_compound": null,
        "aliases": [
            "Name: Amitriptyline",
            "KEGG: C06824"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.58,
        "deltagerr": 3.77,
        "formula": "C20H24N",
        "id": "cpd04192",
        "inchikey": "KRMDCWKBEZIMAB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Amitriptyline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:9.76",
        "smiles": "C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amlodipine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amlodipine",
            "KEGG: C06825"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 123.63,
        "deltagerr": 2.92,
        "formula": "C20H26ClN2O5",
        "id": "cpd04193",
        "inchikey": "HTIQEAQVCYTUBX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "Amlodipine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.12",
        "pkb": "1:14:-7.32;1:17:-6.72;1:21:-5.77;1:28:9.45",
        "smiles": "CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)C1c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amoxicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amoxicillin; Amoxicillin anhydrous; amoxicillin",
            "KEGG: C06827",
            "MetaCyc: CPD0-2608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.18,
        "deltagerr": 2.01,
        "formula": "C16H19N3O5S",
        "id": "cpd04194",
        "inchikey": "LSQZJLSUYDQPKJ-NJBDSQKTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Amoxicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.23;1:13:12.03;1:25:9.48",
        "pkb": "1:15:-6.99;1:16:-5.82;1:19:7.22;1:25:-5.96",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyloctatropine bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Anisotropine methylbromide; Methyloctatropine bromide",
            "KEGG: C06830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H32BrNO2",
        "id": "cpd04195",
        "inchikey": "QSFKGMJOKUZAJM-JXMYBXCISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Methyloctatropine bromide",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-8.00",
        "pkb": "1:12:-7.08",
        "smiles": "CCCC(CCC)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthralin; Dithranol",
            "KEGG: C06831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.46,
        "deltagerr": 2.73,
        "formula": "C14H10O3",
        "id": "cpd04196",
        "inchikey": "NUZWLKWWNNJHPT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Anthralin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.56;1:10:8.47;1:16:9.12",
        "pkb": "1:8:-7.78;1:10:-5.62;1:16:-5.62",
        "smiles": "O=C1c2c(O)cccc2Cc2cccc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astemizole",
        "abstract_compound": null,
        "aliases": [
            "Name: Astemizole; astemizole",
            "KEGG: C06832",
            "MetaCyc: CPD-20529"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 121.69,
        "deltagerr": 3.34,
        "formula": "C28H32FN4O",
        "id": "cpd04197",
        "inchikey": "GXDALQBWZGODGZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "Astemizole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:6.24;1:8:-8.82;1:23:8.73;1:33:-5.15",
        "smiles": "COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atorvastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Atorvastatin",
            "KEGG: C06834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 256.74,
        "deltagerr": 2.35,
        "formula": "C33H34FN2O5",
        "id": "cpd04198",
        "inchikey": "XUKUURHRXDUEBC-KAYWLYCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "Atorvastatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.84;1:31:14.77;1:38:15.32;1:40:4.31",
        "pkb": "1:16:-3.03;1:31:-2.74;1:38:-2.84",
        "smiles": "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azithromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azithromycin; azithromycin",
            "KEGG: C06838",
            "MetaCyc: CPD-13808"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H74N2O12",
        "id": "cpd04199",
        "inchikey": "MQTOSJVFKKJCRP-BICOPXKESA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 750.0,
        "name": "Azithromycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.95;1:20:12.90;1:46:12.43;1:49:13.33;1:51:14.52",
        "pkb": "1:10:-3.22;1:20:-3.75;1:29:8.91;1:31:9.57;1:40:-4.16;1:46:-3.65;1:49:-3.65;1:51:-3.51",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azlocillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azlocillin; azlocillin",
            "KEGG: C06839",
            "MetaCyc: CPD-21145"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.71,
        "deltagerr": 2.78,
        "formula": "C20H22N5O6S",
        "id": "cpd04200",
        "inchikey": "JTWOMNBEOCYFNV-NFFDBFGFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Azlocillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.58;1:11:3.49;1:13:11.61;1:24:12.58;1:29:13.83",
        "pkb": "1:15:-7.04;1:16:-5.94",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aztreonam",
        "abstract_compound": null,
        "aliases": [
            "Name: Azactam; Aztreonam; Monobactam; Primbactam; aztreonam",
            "EcoCyc: CPD-9235",
            "KEGG: C06840",
            "MetaCyc: CPD-9235"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -218.37,
        "deltagerr": 3.87,
        "formula": "C13H15N5O8S2",
        "id": "cpd04201",
        "inchikey": "WZPBZJONDBGPKJ-VEHQQRBSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "Aztreonam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.74;1:7:-1.52;1:16:16.64;1:20:11.02;1:27:2.87",
        "pkb": "1:14:3.91;1:16:-8.12;1:19:-2.13;1:21:-9.72",
        "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beclomethasone",
        "abstract_compound": null,
        "aliases": [
            "Name: Beclomethasone",
            "KEGG: C06842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.63,
        "deltagerr": 9.42,
        "formula": "C22H29ClO5",
        "id": "cpd04202",
        "inchikey": "NBMKJKDGKREAPL-DVTGEIKXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Beclomethasone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.60;1:15:18.18;1:23:12.44;1:28:14.19",
        "pkb": "1:12:-3.30;1:23:-3.90;1:25:-5.30;1:26:-8.56;1:28:-3.33",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benazepril",
        "abstract_compound": null,
        "aliases": [
            "Name: Benazepril; Lotensin; benazepril",
            "KEGG: C06843",
            "MetaCyc: CPD-15329"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 180.19,
        "deltagerr": 1.78,
        "formula": "C24H27N2O5",
        "id": "cpd04203",
        "inchikey": "XPCFTKFZXHTYIP-PMACEKPBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Benazepril",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.01;1:14:3.53",
        "pkb": "1:16:-5.34;1:17:5.36;1:23:-7.46",
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benztropine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzatropine; Benztropine",
            "KEGG: C06846"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO",
        "id": "cpd04204",
        "inchikey": "GIJXKZJWITVLHI-PMOLBWCYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Benztropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:9.54;1:9:-4.89",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bepridil",
        "abstract_compound": null,
        "aliases": [
            "Name: Bepridil",
            "KEGG: C06847"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 409.02,
        "deltagerr": 3.34,
        "formula": "C24H35N2O",
        "id": "cpd04205",
        "inchikey": "UIEATEWHFDRYRU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Bepridil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:0.88;1:7:9.16;1:13:-6.84",
        "smiles": "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betaxolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Betaxolol",
            "KEGG: C06849"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 227.5,
        "deltagerr": 1.77,
        "formula": "C18H30NO3",
        "id": "cpd04206",
        "inchikey": "NWIUTZDMDHAVTP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Betaxolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.09",
        "pkb": "1:4:-5.24;1:12:-3.20;1:14:9.67;1:15:-4.09",
        "smiles": "CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bethanechol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bethanechol",
            "KEGG: C06850"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -34.06,
        "deltagerr": 2.09,
        "formula": "C7H17N2O2",
        "id": "cpd04207",
        "inchikey": "NZUPCNDJBJXXRF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Bethanechol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.34",
        "pkb": "",
        "smiles": "CC(C[N+](C)(C)C)OC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisoprolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisoprolol",
            "KEGG: C06852"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 220.18,
        "deltagerr": 1.8,
        "formula": "C18H32NO4",
        "id": "cpd04208",
        "inchikey": "VHYCDWMUTMEGQY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Bisoprolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.09",
        "pkb": "1:4:-5.29;1:12:-3.20;1:13:-4.45;1:14:9.67;1:20:-3.84",
        "smiles": "CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bitolterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bitolterol",
            "KEGG: C06853"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 236.04,
        "deltagerr": 2.88,
        "formula": "C28H32NO5",
        "id": "cpd04209",
        "inchikey": "FZGVEKPRDOIXJY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Bitolterol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.00",
        "pkb": "1:4:9.59;1:11:-3.24;1:25:-6.83;1:28:-7.43",
        "smiles": "Cc1ccc(C(=O)Oc2ccc(C(O)C[NH2+]C(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bleomycin A2",
        "abstract_compound": null,
        "aliases": [
            "Name: Bleomycin A2; bleomycin A2",
            "KEGG: C06854",
            "MetaCyc: CPD-13136"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -509.78,
        "deltagerr": 7.88,
        "formula": "C55H85N17O21S3",
        "id": "cpd04210",
        "inchikey": "OYVAGSVQBOHSSS-UAPAGMARSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1414.0,
        "name": "Bleomycin A2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.46;1:18:11.39;1:62:12.99;1:73:12.12;1:77:12.57",
        "pkb": "1:31:3.66;1:35:7.65;1:62:-3.69;1:73:-3.96;1:75:5.88",
        "smiles": "Cc1c(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bretylium",
        "abstract_compound": null,
        "aliases": [
            "Name: Bretylium",
            "KEGG: C06855"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.81,
        "deltagerr": 2.48,
        "formula": "C11H17BrN",
        "id": "cpd04211",
        "inchikey": "AAQOQKQBGPPFNS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Bretylium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.58",
        "pkb": "",
        "smiles": "CC[N+](C)(C)Cc1ccccc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromocriptine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromocriptine",
            "KEGG: C06856"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H41BrN5O5",
        "id": "cpd04212",
        "inchikey": "OZVBMTJYIDMWIL-AYFBDAFISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "Bromocriptine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.84;1:7:9.69;1:14:11.52;1:37:14.95",
        "pkb": "1:6:-7.09;1:7:-5.12;1:16:-3.26;1:23:-2.34;1:27:6.71",
        "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brompheniramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Brompheniramine",
            "KEGG: C06857"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 100.4,
        "deltagerr": 2.39,
        "formula": "C16H20BrN2",
        "id": "cpd04213",
        "inchikey": "ZDIGNSYAACHWNL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Brompheniramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:3.57;1:17:9.48",
        "smiles": "C[NH+](C)CCC(c1ccc(Br)cc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bupropion",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone; (-)-2-(tert-butylamino)-3'-chloropropiophenone; 1-propanone, 1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-,(+-)-; Bupropion; alpha-(tert-butylamino)-m-chloropropiophenone; amfebutamonum; bupropion",
            "AraCyc: CPD-3481",
            "BrachyCyc: CPD-3481",
            "ChlamyCyc: CPD-3481",
            "KEGG: C06860",
            "MetaCyc: CPD-3481"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 193.23,
        "deltagerr": 1.64,
        "formula": "C13H19ClNO",
        "id": "cpd04214",
        "inchikey": "SNPPWIUOZRMYNY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Bupropion",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.61",
        "pkb": "1:6:-8.05;1:9:8.22",
        "smiles": "CC([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buspirone",
        "abstract_compound": null,
        "aliases": [
            "Name: Buspirone",
            "KEGG: C06861"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 69.66,
        "deltagerr": 4.65,
        "formula": "C21H32N5O2",
        "id": "cpd04215",
        "inchikey": "QWCRAEMEVRGPNT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Buspirone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-3.92;1:13:7.62;1:20:2.06;1:21:-3.05",
        "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butorphanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Butorphanol",
            "KEGG: C06863"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30NO2",
        "id": "cpd04216",
        "inchikey": "IFKLAQQSCNILHL-QHAWAJNXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Butorphanol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.73;1:20:9.86",
        "pkb": "1:8:-3.37;1:13:10.70;1:20:-5.45",
        "smiles": "Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[NH+](CC1CCC1)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cibacalcin",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcitonin; Cibacalcin",
            "KEGG: C06865"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -1396.73,
        "deltagerr": 22.35,
        "formula": "C145H243N44O48S2",
        "id": "cpd04217",
        "inchikey": "BBBFJLBPOGFECG-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3431.0,
        "name": "Cibacalcin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:9.36;1:138:3.56",
        "pkb": "1:38:-1.00;1:39:-5.96;1:51:11.87;1:98:10.01;1:108:6.69;1:178:10.53;1:213:7.70",
        "smiles": "CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CSSCC([NH3+])C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1)C(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)O)C(C)O)C(C)O)C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsaicin; capsaicin",
            "CornCyc: CAPSAICIN",
            "EcoCyc: CAPSAICIN",
            "KEGG: C06866",
            "MetaCyc: CAPSAICIN",
            "PlantCyc: CAPSAICIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 196.64,
        "deltagerr": 1.44,
        "formula": "C18H27NO3",
        "id": "cpd04218",
        "inchikey": "YKPUWZUDDOIDPM-SOFGYWHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Capsaicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.95;1:11:9.93",
        "pkb": "1:9:-4.89;1:11:-5.10;1:14:-1.42",
        "smiles": "COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbamazepine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbamazepine",
            "AlgaGEM: S_Carbamazepine_c",
            "KEGG: C06868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.79,
        "deltagerr": 2.69,
        "formula": "C15H12N2O",
        "id": "cpd04219",
        "inchikey": "FFGPTBGBLSHEPO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Carbamazepine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.96",
        "pkb": "1:17:-3.75",
        "smiles": "NC(=O)N1c2ccccc2C=Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbenicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbenicillin; Pyopen; carbenicillin; carboxybenzylpenicillin; pyopen",
            "KEGG: C06869",
            "MetaCyc: CPD-9218"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -166.55,
        "deltagerr": 1.98,
        "formula": "C17H16N2O6S",
        "id": "cpd04220",
        "inchikey": "FPPNZSSZRUTDAP-UWFZAAFLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Carbenicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.11;1:13:11.97;1:19:3.86",
        "pkb": "1:15:-6.32;1:18:-8.21",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbidopa-levodopa",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbidopa-levodopa",
            "KEGG: C06870"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -207.44,
        "deltagerr": 2.33,
        "formula": "C19H24N3O8",
        "id": "cpd04221",
        "inchikey": "IVTMXOXVAHXCHI-ZCMDIHMWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Carbidopa-levodopa",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.29;1:13:2.35;1:16:12.74;2:9:9.69;2:12:12.74;2:13:1.65",
        "pkb": "1:9:3.91;1:12:-6.30;1:15:5.66;1:16:-6.29;2:9:-6.30;2:11:9.06;2:12:-6.29",
        "smiles": "CC(Cc1ccc(O)c(O)c1)(NN)C(=O)[O-].[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbinoxamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbinoxamine",
            "KEGG: C06871"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.32,
        "deltagerr": 2.12,
        "formula": "C16H20ClN2O",
        "id": "cpd04222",
        "inchikey": "OJFSXZCBGQGRNV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Carbinoxamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:3.31;1:15:-8.01;1:18:8.87",
        "smiles": "C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboprost",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboprost",
            "KEGG: C06872"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.08,
        "deltagerr": 1.59,
        "formula": "C21H35O5",
        "id": "cpd04223",
        "inchikey": "DLJKPYFALUEJCK-IIELGFQLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Carboprost",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.36;1:11:15.22;1:12:14.51;1:24:18.49",
        "pkb": "1:11:-2.87;1:12:-2.89;1:24:-1.27",
        "smiles": "CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carteolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Carteolol",
            "KEGG: C06874"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 169.48,
        "deltagerr": 2.32,
        "formula": "C16H25N2O3",
        "id": "cpd04224",
        "inchikey": "LWAFSWPYPHEXKX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Carteolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.41;1:16:14.19",
        "pkb": "1:11:-4.25;1:12:-5.33;1:16:-3.20;1:17:9.76",
        "smiles": "CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCC(=O)N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carvedilol",
        "abstract_compound": null,
        "aliases": [
            "Name: Carvedilol",
            "KEGG: C06875"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 202.21,
        "deltagerr": 3.53,
        "formula": "C24H27N2O4",
        "id": "cpd04225",
        "inchikey": "OGHNVEJMJSYVRP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Carvedilol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.00;1:18:14.03",
        "pkb": "1:10:-5.42;1:18:-3.20;1:19:8.74;1:22:-7.14;1:27:-4.78",
        "smiles": "COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrosobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrosobenzene; nitrosobenzene",
            "KEGG: C06876",
            "MetaCyc: NITROSOBENZENE",
            "TS_Athaliana: met321_c; met321_m; met321_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5NO",
        "id": "cpd04226",
        "inchikey": "NLRKCXQQSUWLCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "Nitrosobenzene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:1.61",
        "smiles": "O=Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefaclor",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefaclor; cefaclor",
            "KEGG: C06877",
            "MetaCyc: CPD0-2610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.76,
        "deltagerr": 2.09,
        "formula": "C15H14ClN3O4S",
        "id": "cpd04227",
        "inchikey": "QYIYFLOTGYLRGG-GPCCPHFNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Cefaclor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.68;1:9:11.65;1:17:2.83",
        "pkb": "1:11:-5.95;1:24:7.23",
        "smiles": "[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefadroxil",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3-methyl-8-oxo-, (6R,7R)-; Cefadroxil; cefadroxil",
            "EcoCyc: CPD0-2070",
            "KEGG: C06878",
            "MetaCyc: CPD0-2070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.51,
        "deltagerr": 2.08,
        "formula": "C16H17N3O5S",
        "id": "cpd04228",
        "inchikey": "BOEGTKLJZSQCCD-UEKVPHQBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Cefadroxil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.72;1:9:11.97;1:17:3.25;1:25:9.48",
        "pkb": "1:11:-5.95;1:24:7.22;1:25:-5.96",
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefamandole",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefamandole; cefamandole",
            "EcoCyc: CPD0-2066",
            "KEGG: C06879",
            "MetaCyc: CPD0-2066"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.53,
        "deltagerr": 2.97,
        "formula": "C18H17N6O5S2",
        "id": "cpd04229",
        "inchikey": "OLVCFLKTBJRLHI-AXAPSJFSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Cefamandole",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.60;1:9:11.25;1:17:3.13;1:24:13.29",
        "pkb": "1:11:-8.13;1:24:-3.91;1:27:-4.44;1:29:-1.67",
        "smiles": "Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefazolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefazolin; cefazolin",
            "KEGG: C06880",
            "MetaCyc: CPD0-2614"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.82,
        "deltagerr": 4.04,
        "formula": "C14H13N8O4S3",
        "id": "cpd04230",
        "inchikey": "MLYYVTUWGNIJIB-BXKDBHETSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "Cefazolin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.70;1:9:10.87;1:17:2.84",
        "pkb": "1:21:-9.73;1:22:0.26;1:27:-1.09;1:29:-5.79",
        "smiles": "Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefixime",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefixime",
            "KEGG: C06881"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -129.31,
        "deltagerr": 4.33,
        "formula": "C16H13N5O7S2",
        "id": "cpd04231",
        "inchikey": "OKBVVJOGVLARMR-QSWIMTSFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "Cefixime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.59;1:9:11.06;1:24:2.54;1:25:16.64;1:30:3.15",
        "pkb": "1:20:4.07;1:21:-1.64;1:25:-8.12",
        "smiles": "C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)[O-])c3csc(N)n3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefonicid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefonicid",
            "KEGG: C06882"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -172.01,
        "deltagerr": 3.06,
        "formula": "C18H16N6O8S3",
        "id": "cpd04232",
        "inchikey": "DYAIAHUQIPBDIP-AXAPSJFSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "Cefonicid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.60;1:9:11.25;1:17:2.92;1:24:13.29;1:33:-1.32",
        "pkb": "1:24:-3.91;1:27:-4.47;1:29:-1.96",
        "smiles": "O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefoperazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefoperazone; cefoperazone",
            "KEGG: C06883",
            "MetaCyc: CPD-19953"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.52,
        "deltagerr": 3.99,
        "formula": "C25H26N9O8S2",
        "id": "cpd04233",
        "inchikey": "GCFBRXLSHGKWDP-XCGNWRKASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.0,
        "name": "Cefoperazone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.89;1:9:11.34;1:17:3.19;1:18:12.33;1:44:9.47",
        "pkb": "1:23:-4.44;1:25:-1.67;1:44:-5.96",
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceforanide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceforanide",
            "KEGG: C06884"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.93,
        "deltagerr": 3.01,
        "formula": "C20H20N7O6S2",
        "id": "cpd04234",
        "inchikey": "SLAYUXIURFNXPG-CRAIPNDOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Ceforanide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.71;1:9:11.64;1:17:2.46;1:27:3.18",
        "pkb": "1:21:-4.37;1:23:-1.60;1:35:8.93",
        "smiles": "[NH3+]Cc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefotaxime",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefotaxime; Claforan; cefotaxime",
            "KEGG: C06885",
            "MetaCyc: CPD-9232",
            "iRR1083: cftxm"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -143.66,
        "deltagerr": 4.32,
        "formula": "C16H16N5O7S2",
        "id": "cpd04235",
        "inchikey": "GPRBEKHLDVQUJE-VINNURBNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "Cefotaxime",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.59;1:9:11.04;1:22:2.73;1:24:16.64",
        "pkb": "1:19:3.58;1:20:-1.45;1:24:-8.12;1:28:-7.00",
        "smiles": "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefotetan",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefotetan",
            "KEGG: C06886"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -146.01,
        "deltagerr": 4.28,
        "formula": "C17H15N7O8S4",
        "id": "cpd04236",
        "inchikey": "SRZNHPXWXCNNDU-IXOPCIAXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.0,
        "name": "Cefotetan",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.55;1:17:3.87;1:33:15.06;1:35:3.03",
        "pkb": "1:21:-4.44;1:22:-1.50;1:34:-2.15",
        "smiles": "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefoxitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefoxitin; Mefoxin; Mefoxitin; Spectrum 001399; cefoxitin",
            "KEGG: C06887",
            "MetaCyc: CPD-9233"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -172.8,
        "deltagerr": 2.75,
        "formula": "C16H16N3O7S2",
        "id": "cpd04237",
        "inchikey": "WZOZEZRFJCJXNZ-ZBFHGGJFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Cefoxitin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.97;1:17:3.39;1:22:14.64",
        "pkb": "1:11:-3.84;1:18:-6.36",
        "smiles": "CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefprozil",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefprozil; Cefprozil anhydrous",
            "KEGG: C06888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.73,
        "deltagerr": 2.18,
        "formula": "C18H19N3O5S",
        "id": "cpd04238",
        "inchikey": "WDLWHQDACQUCJR-ZAMMOSSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Cefprozil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.72;1:9:12.03;1:17:3.30;1:25:9.48",
        "pkb": "1:11:-5.95;1:24:7.22;1:25:-5.96",
        "smiles": "C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceftazidime",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceftazidime",
            "KEGG: C06889"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.49,
        "deltagerr": 4.73,
        "formula": "C22H21N6O7S2",
        "id": "cpd04239",
        "inchikey": "ORFOPKXBNMVMKC-DWVKKRMSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "Ceftazidime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.58;1:9:10.88;1:22:2.42;1:24:16.64;1:36:3.10",
        "pkb": "1:19:4.02;1:20:-1.63;1:24:-8.12",
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceftizoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceftizoxime",
            "KEGG: C06890"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.57,
        "deltagerr": 4.21,
        "formula": "C13H12N5O5S2",
        "id": "cpd04240",
        "inchikey": "NNULBSISHYWZJU-LLKWHZGFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Ceftizoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.60;1:9:11.00;1:21:2.66;1:23:16.64",
        "pkb": "1:18:3.60;1:19:-1.43;1:23:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_71",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9O6",
        "id": "cpd04242",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "DKH",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cefuroxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefuroxime; cefuroxime",
            "EcoCyc: CPD0-2069",
            "KEGG: C06894",
            "MetaCyc: CPD0-2069"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -190.58,
        "deltagerr": 4.21,
        "formula": "C16H15N4O8S",
        "id": "cpd04244",
        "inchikey": "JFPVXVDWJQMJEE-IZRZKJBUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Cefuroxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.59;1:9:10.98;1:17:2.96;1:26:14.78",
        "pkb": "1:19:-5.13;1:23:-1.15",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefalexin",
        "abstract_compound": null,
        "aliases": [
            "Name: Carnosporin; Cefaleksin; Cefalexin; Cefaseptin; Cephacillin; Cephalexin; Cephalexine; Cephalexinum; Keflet; Keflex; cephalexin",
            "EcoCyc: CPD-9227",
            "KEGG: C06895",
            "MetaCyc: CPD-9227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.03,
        "deltagerr": 2.05,
        "formula": "C16H17N3O4S",
        "id": "cpd04245",
        "inchikey": "ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Cefalexin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.72;1:9:11.91;1:17:3.26",
        "pkb": "1:11:-5.95;1:24:7.23",
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephapirin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephapirin; cephapirin",
            "KEGG: C06896",
            "MetaCyc: CPD0-2609"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.99,
        "deltagerr": 2.6,
        "formula": "C17H16N3O6S2",
        "id": "cpd04246",
        "inchikey": "UQLLWWBDSUHNEB-CZUORRHYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Cephapirin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.71;1:9:11.54;1:17:3.35",
        "pkb": "1:11:-4.56;1:22:-7.01;1:26:4.99",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefradine",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Anspor; Cefradine; Cephradine; Eskacef; Sefril; cephradine",
            "EcoCyc: CPD0-2068",
            "KEGG: C06897",
            "MetaCyc: CPD0-2068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.19,
        "deltagerr": 2.35,
        "formula": "C16H19N3O4S",
        "id": "cpd04247",
        "inchikey": "RDLPVSKMFDYCOR-UEKVPHQBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Cefradine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.72;1:9:11.99;1:17:3.27",
        "pkb": "1:11:-4.55;1:24:7.60",
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloral hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloral hydrate; chloral hydrate",
            "AlgaGEM: S_Chloral_32_hydrate_c",
            "AraGEM: S_Chloral_32_hydrate_c",
            "EcoCyc: CPD0-1476",
            "KEGG: C06899",
            "MetaCyc: CPD0-1476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.45,
        "deltagerr": 0.97,
        "formula": "C2H3Cl3O2",
        "id": "cpd04248",
        "inchikey": "RNFNDJAIBTYOQL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Chloral hydrate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.51;1:3:11.47",
        "pkb": "1:2:-5.07;1:3:-5.07",
        "smiles": "OC(O)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorhexidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorhexidine; chlorhexidine",
            "KEGG: C06902",
            "MetaCyc: CPD-20896"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 97.6,
        "deltagerr": 6.65,
        "formula": "C22H34Cl2N10",
        "id": "cpd04249",
        "inchikey": "GHXZTYHSJHQHIJ-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "Chlorhexidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:8.22;1:13:-4.51;1:14:10.52;1:21:-5.33;1:24:9.92;1:27:7.63",
        "smiles": "[NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorphenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorphenamine; Chlorpheniramine",
            "KEGG: C06905"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 90.52,
        "deltagerr": 2.08,
        "formula": "C16H20ClN2",
        "id": "cpd04250",
        "inchikey": "SOYKEARSMXGVTM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Chlorphenamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:3.57;1:14:9.47",
        "smiles": "C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorpromazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorpromazine",
            "KEGG: C06906"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 97.04,
        "deltagerr": 3.09,
        "formula": "C17H20ClN2S",
        "id": "cpd04251",
        "inchikey": "ZPEIMTDSQAKGNT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Chlorpromazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.39;1:18:9.20",
        "smiles": "C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cidofovir",
        "abstract_compound": null,
        "aliases": [
            "Name: Cidofovir; Cidofovir anhydrous",
            "KEGG: C06909"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -252.52,
        "deltagerr": 1.58,
        "formula": "C8H13N3O6P",
        "id": "cpd04252",
        "inchikey": "VWFCHDSQECPREK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Cidofovir",
        "notes": [
            "GC"
        ],
        "pka": "1:13:19.22;1:15:7.91;1:16:1.26;1:18:14.64",
        "pkb": "1:6:4.71;1:9:-4.36;1:18:-2.96",
        "smiles": "Nc1ccn(CC(CO)OCP(=O)([O-])O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cisapride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cisapride",
            "KEGG: C06910"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -41.53,
        "deltagerr": 3.06,
        "formula": "C23H30ClFN3O4",
        "id": "cpd04253",
        "inchikey": "DCSUBABJRXZOMT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Cisapride",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.58;1:29:18.77",
        "pkb": "1:3:-2.14;1:8:-6.28;1:10:8.24;1:15:-5.28;1:29:1.63;1:31:-6.86",
        "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCCOc2ccc(F)cc2)CC1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cisplatin",
        "abstract_compound": null,
        "aliases": [
            "Name: CDDP; Cisplatin; [PtCl2(NH3)2]; cis-Diamminedichloroplatinum(II); cis-dichlorodiammineplatinum(II); cisplatin",
            "EcoCyc: CPD0-1392",
            "KEGG: C06911",
            "MetaCyc: CPD0-1392"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H8Cl2N2Pt",
        "id": "cpd04254",
        "inchikey": "LXZZYRPGZAFOLE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Cisplatin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "2:1:8.86;3:1:8.86",
        "smiles": "Cl[Pt]Cl.[NH4+].[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clarithromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Clarithromycin; clarithromycin",
            "KEGG: C06912",
            "MetaCyc: CPD-13809"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H70NO13",
        "id": "cpd04255",
        "inchikey": "AGOYDEPGAOXOCK-KCBOHYOISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "Clarithromycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:12.94;1:36:14.48;1:42:13.41;1:43:12.46",
        "pkb": "1:20:-3.75;1:36:-3.43;1:38:-4.46;1:42:-3.64;1:43:-3.65;1:48:-3.86;1:50:9.00",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clemastine",
        "abstract_compound": null,
        "aliases": [
            "Name: Clemastine",
            "KEGG: C06913"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 74.18,
        "deltagerr": 2.0,
        "formula": "C21H27ClNO",
        "id": "cpd04256",
        "inchikey": "YNNUSGIPVFPVBX-VQCQRNETSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Clemastine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:9.55;1:15:-4.63",
        "smiles": "C[NH+]1CCC[C@@H]1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clindamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Clindamycin; clindamycin",
            "KEGG: C06914",
            "MetaCyc: CPD-13892"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 176.5,
        "deltagerr": 2.34,
        "formula": "C18H34ClN2O5S",
        "id": "cpd04257",
        "inchikey": "KDLRVYVGXIQJDK-NOWPCOIGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Clindamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.41;1:10:13.64;1:11:14.83;1:13:13.08",
        "pkb": "1:6:-4.60;1:9:-3.75;1:10:-3.66;1:11:-3.64;1:19:-2.64;1:20:7.55",
        "smiles": "CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clofazimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Clofazimine",
            "KEGG: C06915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 209.35,
        "deltagerr": 5.84,
        "formula": "C27H22Cl2N4",
        "id": "cpd04258",
        "inchikey": "WDQPAMHFFCXSNU-BGABXYSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Clofazimine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:16.15",
        "pkb": "1:1:-6.74;1:11:2.30;1:19:6.63;1:22:-1.75",
        "smiles": "CC(C)/N=c1\\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clofibrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Clofibrate",
            "KEGG: C06916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.65,
        "deltagerr": 1.48,
        "formula": "C12H15ClO3",
        "id": "cpd04259",
        "inchikey": "KNHUKKLJHYUCFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Clofibrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-4.92;1:6:-7.49",
        "smiles": "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clomiphene",
        "abstract_compound": null,
        "aliases": [
            "Name: Clomiphene",
            "KEGG: C06917"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 97.86,
        "deltagerr": 3.1,
        "formula": "C26H29ClNO",
        "id": "cpd04260",
        "inchikey": "GKIRPKYJQBWNGO-OCEACIFDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Clomiphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-7.17;1:18:9.31",
        "smiles": "CC[NH+](CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clomipramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Clomipramine",
            "KEGG: C06918"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.68,
        "deltagerr": 3.04,
        "formula": "C19H24ClN2",
        "id": "cpd04261",
        "inchikey": "GDLIGKIOYRNHDA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Clomipramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-1.06;1:20:9.20",
        "smiles": "C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clorazepate",
        "abstract_compound": null,
        "aliases": [
            "Name: Clorazepate; Clorazepic acid",
            "KEGG: C06921"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 74.84,
        "deltagerr": 1.61,
        "formula": "C16H10ClN2O3",
        "id": "cpd04262",
        "inchikey": "XDDJGVMJFWAHJX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Clorazepate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.23;1:20:3.32",
        "pkb": "1:5:-0.64",
        "smiles": "O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clotrimazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Clotrimazole; chlortrimazole; clotrimazol; clotrimazole; clotrimeizol; empecid; lotrimin; mycosporin",
            "KEGG: C06922",
            "MetaCyc: CPD-8926",
            "PlantCyc: CPD-8926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 320.58,
        "deltagerr": 2.48,
        "formula": "C22H17ClN2",
        "id": "cpd04263",
        "inchikey": "VNFPBHJOKIVQEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Clotrimazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:6.26",
        "smiles": "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cloxacillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Clossacillina [DCIT]; Cloxacillin; Methocillin S; Spectrum 001345; Syntarpen; cloxacillin",
            "KEGG: C06923",
            "MetaCyc: CPD-9225"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.37,
        "deltagerr": 2.59,
        "formula": "C19H17ClN3O5S",
        "id": "cpd04264",
        "inchikey": "LQOLIRLGBULYKD-JKIFEVAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Cloxacillin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.68;1:11:3.75;1:13:13.65",
        "pkb": "1:15:-7.12;1:16:-3.15;1:20:-0.41",
        "smiles": "Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clozapine",
        "abstract_compound": null,
        "aliases": [
            "Name: Clozapine",
            "KEGG: C06924"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 326.61,
        "deltagerr": 3.82,
        "formula": "C18H20ClN4",
        "id": "cpd04265",
        "inchikey": "QZUDBNBUXVUHMW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Clozapine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.90",
        "pkb": "1:4:-6.37;1:5:3.92;1:19:7.35",
        "smiles": "C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cosyntropin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cosyntropin",
            "KEGG: C06926"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": -659.14,
        "deltagerr": 16.92,
        "formula": "C136H216N40O31S",
        "id": "cpd04266",
        "inchikey": "ZOEFCCMDUURGSE-CQVUSSRSSA-T",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2936.0,
        "name": "Cosyntropin",
        "notes": [
            "GC"
        ],
        "pka": "1:88:3.67;1:205:3.04",
        "pkb": "1:47:12.38;1:123:10.63;1:142:10.19;1:157:11.92;1:167:11.47;1:189:9.72",
        "smiles": "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-])C(C)C)C(C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cromolyn",
        "abstract_compound": null,
        "aliases": [
            "Name: Cromoglicic acid; Cromolyn",
            "KEGG: C06928"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -277.6,
        "deltagerr": 3.79,
        "formula": "C23H14O11",
        "id": "cpd04267",
        "inchikey": "IMZMKUWMOSJXDT-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Cromolyn",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.64;1:28:1.61;1:29:2.22",
        "pkb": "1:3:-5.01;1:11:-3.39;1:14:-4.49;1:17:-6.04;1:23:-5.53;1:32:-8.18",
        "smiles": "O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclizine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclizine",
            "KEGG: C06930"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 325.88,
        "deltagerr": 3.92,
        "formula": "C18H23N2",
        "id": "cpd04268",
        "inchikey": "UVKZSORBKUEBAZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Cyclizine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:8.20;1:17:2.23",
        "smiles": "CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclobenzaprine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclobenzaprine",
            "KEGG: C06931"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 120.5,
        "deltagerr": 4.05,
        "formula": "C20H22N",
        "id": "cpd04269",
        "inchikey": "JURKNVYFZMSNLP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Cyclobenzaprine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:9.76",
        "smiles": "C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopentolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopentolate",
            "KEGG: C06932"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -48.79,
        "deltagerr": 1.85,
        "formula": "C17H26NO3",
        "id": "cpd04270",
        "inchikey": "SKYSRIRYMSLOIN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Cyclopentolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.19",
        "pkb": "1:16:-7.65;1:18:8.42;1:20:-3.15",
        "smiles": "C[NH+](C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyproheptadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyproheptadine",
            "KEGG: C06935"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 314.27,
        "deltagerr": 3.46,
        "formula": "C21H22N",
        "id": "cpd04271",
        "inchikey": "JJCFRYNCJDLXIK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Cyproheptadine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:8.05",
        "smiles": "C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dantrolene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dantrolene",
            "KEGG: C06939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10N4O5",
        "id": "cpd04272",
        "inchikey": "OZOMQRBLCMDCEG-VIZOYTHASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Dantrolene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.72;1:21:8.23",
        "pkb": "1:13:-1.27",
        "smiles": "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deferoxamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Deferoxamine; deferoxamine; deferoxamine mesylate; deferrioxamine B; desferal; desferrioxamine B",
            "EcoCyc: CPD-3764",
            "KEGG: C06940",
            "MetaCyc: CPD-13592; CPD-3764; CPD-8951",
            "PlantCyc: CPD-13592; CPD-3764; CPD-8951"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -222.92,
        "deltagerr": 4.42,
        "formula": "C25H49N6O8",
        "id": "cpd04273",
        "inchikey": "UBQYURCVBFRUQT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd23947",
        "mass": 561.0,
        "name": "Deferoxamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.39;1:10:16.15;1:18:15.55;1:27:8.86;1:34:7.92",
        "pkb": "1:7:-5.69;1:11:-1.95;1:23:-1.35;1:27:-5.68;1:34:-5.69;1:39:10.23",
        "smiles": "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delavirdine",
        "abstract_compound": null,
        "aliases": [
            "Name: Delavirdine",
            "KEGG: C06941"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N6O3S",
        "id": "cpd04274",
        "inchikey": "WHBIGIKBNXZKFE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "Delavirdine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.26;1:28:9.39",
        "pkb": "1:4:6.82;1:8:-2.41;1:19:-1.58",
        "smiles": "CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ledermycin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Demeclocycline hydrochloride; Demethylchlortetracycline hydrochloride; Ledermycin hydrochloride"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20ClN2O8",
        "id": "cpd04275",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "Ledermycin hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Desipramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Desipramine",
            "KEGG: C06943"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 322.09,
        "deltagerr": 2.88,
        "formula": "C18H23N2",
        "id": "cpd04276",
        "inchikey": "HCYAFALTSJYZDH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Desipramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:0.04;1:19:10.02",
        "smiles": "C[NH2+]CCCN1c2ccccc2CCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desmopressin",
        "abstract_compound": null,
        "aliases": [
            "Name: Desmopressin",
            "KEGG: C06944"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -268.63,
        "deltagerr": 6.79,
        "formula": "C46H65N14O12S2",
        "id": "cpd04277",
        "inchikey": "NFLWUMRGJYTJIN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1069.0,
        "name": "Desmopressin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.12;1:25:13.49;1:38:11.34;1:40:13.00;1:51:12.49;1:67:9.50",
        "pkb": "1:67:-5.96;1:71:-1.02;1:74:11.77",
        "smiles": "NC(=[NH2+])NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexchlorpheniramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexchlorpheniramine",
            "KEGG: C06946"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 90.52,
        "deltagerr": 2.08,
        "formula": "C16H20ClN2",
        "id": "cpd04278",
        "inchikey": "SOYKEARSMXGVTM-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Dexchlorpheniramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:3.57;1:17:9.47",
        "smiles": "C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dextromethorphan",
        "abstract_compound": null,
        "aliases": [
            "Name: Dextromethorphan",
            "KEGG: C06947"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO",
        "id": "cpd04279",
        "inchikey": "MKXZASYAUGDDCJ-NJAFHUGGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Dextromethorphan",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:9.85;1:18:-5.17",
        "smiles": "COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Diazepam",
            "KEGG: C06948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 199.47,
        "deltagerr": 2.0,
        "formula": "C16H13ClN2O",
        "id": "cpd04280",
        "inchikey": "AAOVKJBEBIDNHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Diazepam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:2.92;1:12:-8.45",
        "smiles": "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diazoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Diazoxide",
            "KEGG: C06949"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H6ClN2O2S",
        "id": "cpd04281",
        "inchikey": "PDGCZTXKUTXPJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Diazoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:6.66",
        "pkb": "1:10:0.92",
        "smiles": "CC1=Nc2ccc(Cl)cc2S(=O)(=O)[N-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicloxacillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicloxacilin; Dicloxacillin; Dicloxacycline; Maclicine; dicloxacilin; dicloxacillin; dicloxacycline; maclicine",
            "KEGG: C06950",
            "MetaCyc: CPD-9226"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.73,
        "deltagerr": 2.75,
        "formula": "C19H16Cl2N3O5S",
        "id": "cpd04282",
        "inchikey": "YFAGHNZHGGCZAX-KEYYUXOJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Dicloxacillin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.67;1:11:3.75;1:13:13.64",
        "pkb": "1:15:-7.12;1:16:-3.15;1:20:-0.71",
        "smiles": "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicyclomine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicyclomine; Dicycloverin",
            "KEGG: C06951"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -16.81,
        "deltagerr": 2.84,
        "formula": "C19H36NO2",
        "id": "cpd04283",
        "inchikey": "CURUTKGFNZGFSE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Dicyclomine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-7.61;1:6:8.96",
        "smiles": "CC[NH+](CC)CCOC(=O)C1(C2CCCCC2)CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Didanosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Didanosine",
            "KEGG: C06953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.83,
        "deltagerr": 0.91,
        "formula": "C10H12N4O3",
        "id": "cpd04284",
        "inchikey": "BXZVVICBKDXVGW-NKWVEPMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Didanosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:8.93;1:16:14.67",
        "pkb": "1:5:-4.44;1:9:0.60;1:10:-5.24;1:16:-2.94",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amfepramone",
        "abstract_compound": null,
        "aliases": [
            "Name: Amfepramone; Diethylpropion",
            "KEGG: C06954"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 14.52,
        "deltagerr": 1.49,
        "formula": "C13H20NO",
        "id": "cpd04285",
        "inchikey": "XXEPPPIWZFICOJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Amfepramone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.67",
        "pkb": "1:6:-8.44;1:9:7.44",
        "smiles": "CC[NH+](CC)C(C)C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Digitalis; Digitoxin; Digoxin; Gitaloxin; Gitoxin",
            "KEGG: C06955; G00259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -352.31,
        "deltagerr": 10.86,
        "formula": "C41H64O13",
        "id": "cpd04286",
        "inchikey": "WDJUZGPOPHTGOT-XUDUSOBPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 764.0,
        "name": "Digitoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:9.88;1:13:19.74;1:33:14.21;1:42:13.71;1:51:14.97;1:53:13.03",
        "pkb": "1:10:0.24;1:26:-4.34;1:33:-3.26;1:42:-3.26;1:51:-3.25;1:53:-3.58",
        "smiles": "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Digoxin",
            "KEGG: C06956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -392.15,
        "deltagerr": 10.86,
        "formula": "C41H64O14",
        "id": "cpd04287",
        "inchikey": "LTMHDMANZUZIPE-PUGKRICDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 780.0,
        "name": "Digoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:7.15;1:26:14.30;1:37:12.98;1:42:13.95;1:50:13.56;1:51:15.20;1:55:14.71",
        "pkb": "1:1:-4.34;1:26:-3.20;1:37:-3.26;1:42:-3.26;1:50:-3.58;1:51:-3.25;1:55:-2.98",
        "smiles": "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrotachysterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrotachysterol",
            "KEGG: C06957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.09,
        "deltagerr": 5.85,
        "formula": "C28H46O",
        "id": "cpd04288",
        "inchikey": "ILYCWAKSDCYMBB-PBDFLTHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Dihydrotachysterol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:18.30",
        "pkb": "1:29:-1.36",
        "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2/C(=C/C=C3\\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diltiazem",
        "abstract_compound": null,
        "aliases": [
            "Name: Diltiazem",
            "KEGG: C06958"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -39.38,
        "deltagerr": 2.52,
        "formula": "C22H27N2O4S",
        "id": "cpd04289",
        "inchikey": "HSUGRBWQSSZJOP-RTWAWAEBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Diltiazem",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:12.86",
        "pkb": "1:12:-8.40;1:20:-4.82;1:25:-7.01;1:27:8.18",
        "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenidol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenidol",
            "KEGG: C06961"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 314.6,
        "deltagerr": 2.68,
        "formula": "C21H28NO",
        "id": "cpd04290",
        "inchikey": "OGAKLTJNUQRZJU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Diphenidol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40",
        "pkb": "1:5:-3.50;1:18:9.23",
        "smiles": "OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dipivefrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dipivefrin; Dipivefrine",
            "KEGG: C06963"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 153.67,
        "deltagerr": 2.73,
        "formula": "C19H30NO5",
        "id": "cpd04291",
        "inchikey": "OCUJLLGVOUDECM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Dipivefrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.00",
        "pkb": "1:13:-7.66;1:15:-7.06;1:17:-3.24;1:24:9.33",
        "smiles": "C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disopyramide",
        "abstract_compound": null,
        "aliases": [
            "Name: Disopyramide",
            "KEGG: C06965"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 60.12,
        "deltagerr": 2.14,
        "formula": "C21H30N3O",
        "id": "cpd04292",
        "inchikey": "UVTNFZQICZKOEM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Disopyramide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:16.19",
        "pkb": "1:4:2.68;1:18:-4.54;1:19:10.42",
        "smiles": "CC(C)[NH+](CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dobutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dobutamine",
            "KEGG: C06967"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 161.58,
        "deltagerr": 1.97,
        "formula": "C18H24NO3",
        "id": "cpd04293",
        "inchikey": "JRWZLRBJNMZMFE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Dobutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.79;1:11:12.93;1:22:10.14",
        "pkb": "1:9:-6.29;1:10:9.27;1:11:-6.25;1:22:-5.44",
        "smiles": "CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dorzolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dorzolamide",
            "KEGG: C06969"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17N2O4S3",
        "id": "cpd04294",
        "inchikey": "IAVUPMFITXYVAF-XPUUQOCRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Dorzolamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.78;1:16:8.16",
        "pkb": "1:12:6.88",
        "smiles": "CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxazosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Doxazosin",
            "KEGG: C06970"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -2.07,
        "deltagerr": 4.05,
        "formula": "C23H26N5O5",
        "id": "cpd04295",
        "inchikey": "RUZYUOTYCVRMRZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Doxazosin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:12.67",
        "pkb": "1:3:7.24;1:10:0.94;1:13:-8.59;1:14:-5.89;1:25:-4.61;1:28:-4.26",
        "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxepin",
        "abstract_compound": null,
        "aliases": [
            "Name: Doxepin",
            "KEGG: C06971"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.8,
        "deltagerr": 3.85,
        "formula": "C19H22NO",
        "id": "cpd04296",
        "inchikey": "ODQWQRRAPPTVAG-GZTJUZNOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Doxepin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-4.88;1:19:9.76",
        "smiles": "C[NH+](C)CC/C=C1\\c2ccccc2COc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dronabinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dronabinol; THC; Tetrahydrocannabinol; delta9-Tetrahydrocannabinol; delta9tetrahydrocannabinol; dronabinol",
            "AraCyc: CPD-7172",
            "CornCyc: CPD-7172",
            "KEGG: C06972",
            "MetaCyc: CPD-7172",
            "PlantCyc: CPD-7172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.03,
        "deltagerr": 2.48,
        "formula": "C21H30O2",
        "id": "cpd04297",
        "inchikey": "CYQFCXCEBYINGO-IAGOWNOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Dronabinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:9.34",
        "pkb": "1:10:-4.89;1:13:-5.78",
        "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxycycline",
        "abstract_compound": null,
        "aliases": [
            "Name: Doxycycline",
            "KEGG: C06973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -198.4,
        "deltagerr": 4.46,
        "formula": "C22H24N2O8",
        "id": "cpd04298",
        "inchikey": "JBIWCJUYHHGXTC-AKNGSSGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "Doxycycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.40;1:13:3.27;1:20:15.82;1:26:9.25;1:31:14.59;1:32:11.99",
        "pkb": "1:10:-6.06;1:13:-6.47;1:21:-1.70;1:26:-6.31;1:28:8.33;1:31:-3.06;1:32:-4.36",
        "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echothiophate",
        "abstract_compound": null,
        "aliases": [
            "Name: Echothiophate",
            "KEGG: C06975"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H23NO3PS",
        "id": "cpd04299",
        "inchikey": "BJOLKYGKSZKIGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Echothiophate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-8.20",
        "smiles": "CCOP(=O)(OCC)SCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Edrophonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Edrophonium",
            "KEGG: C06976"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 44.19,
        "deltagerr": 2.14,
        "formula": "C10H16NO",
        "id": "cpd04300",
        "inchikey": "VWLHWLSRQJQWRG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Edrophonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.59",
        "pkb": "1:7:-6.09",
        "smiles": "CC[N+](C)(C)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enalapril",
        "abstract_compound": null,
        "aliases": [
            "Name: Bonuten; Enalapril; Enalaprila; Enalaprilum; Kinfil; Renitek; enalapril",
            "EcoCyc: CPD0-2065",
            "KEGG: C06977",
            "MetaCyc: CPD0-2065"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.8,
        "deltagerr": 1.55,
        "formula": "C20H27N2O5",
        "id": "cpd04301",
        "inchikey": "GBXSMTUPTTWBMN-UAGQMJEPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Enalapril",
        "notes": [
            "GC"
        ],
        "pka": "1:27:3.67",
        "pkb": "1:7:-3.60;1:9:5.20;1:16:-7.46",
        "smiles": "CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Encainide",
        "abstract_compound": null,
        "aliases": [
            "Name: Encainide",
            "KEGG: C06978"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 279.29,
        "deltagerr": 2.79,
        "formula": "C22H29N2O2",
        "id": "cpd04302",
        "inchikey": "PJWPNDMDCLXCOM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Encainide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.52",
        "pkb": "1:12:-3.67;1:17:9.48;1:24:-5.01",
        "smiles": "COc1ccc(C(=O)Nc2ccccc2CCC2CCCC[NH+]2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enoxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Enoxacin; enoxacin",
            "KEGG: C06979",
            "MetaCyc: CPD-21016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.68,
        "deltagerr": 2.48,
        "formula": "C15H17FN4O3",
        "id": "cpd04303",
        "inchikey": "IDYZIJYBMGIQMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Enoxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:5.31",
        "pkb": "1:4:0.99;1:11:-8.00;1:23:8.68",
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esmolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Esmolol",
            "KEGG: C06980"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 138.78,
        "deltagerr": 1.57,
        "formula": "C16H26NO4",
        "id": "cpd04304",
        "inchikey": "AQNDDEOPVVGCPG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Esmolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.09",
        "pkb": "1:4:-5.21;1:12:-3.20;1:14:9.67;1:18:-7.03",
        "smiles": "COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethambutol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethambutol",
            "KEGG: C06984"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 187.54,
        "deltagerr": 1.38,
        "formula": "C10H25N2O2",
        "id": "cpd04305",
        "inchikey": "AEUTYOVWOVBAKS-UWVGGRQHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Ethambutol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.82;1:14:15.42",
        "pkb": "1:2:6.66;1:7:-2.75;1:9:9.55;1:14:-2.75",
        "smiles": "CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spirodilactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Spirodilactone",
            "KEGG: C06986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.82,
        "deltagerr": 3.71,
        "formula": "C11H8O4",
        "id": "cpd04306",
        "inchikey": "ZKEVGLUAKGKGMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Spirodilactone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-6.77;1:14:-7.41",
        "smiles": "O=C1CCC2(O1)OC(=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-BHC",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-1,2,3,4,5,6-Hexachlorocyclohexane; beta-BHC; beta-Hexachlorocyclohexane; beta-Lindane",
            "KEGG: C06988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.02,
        "deltagerr": 3.44,
        "formula": "C6H6Cl6",
        "id": "cpd04307",
        "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "beta-BHC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,5,6-Tetrachlorocyclohexene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5,6-Tetrachlorocyclohexene; delta-3,4,5,6-Tetrachlorocyclohexene",
            "KEGG: C06989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.26,
        "deltagerr": 2.66,
        "formula": "C6H6Cl4",
        "id": "cpd04308",
        "inchikey": "CHTOKGBXCBVHQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "3,4,5,6-Tetrachlorocyclohexene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1C=CC(Cl)C(Cl)C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzene chloride; Chlorobenzene; Monochlorobenzene; Phenyl chloride; chlorobenzene; monochlorobenzene",
            "KEGG: C06990",
            "MetaCyc: CHLOROBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.14,
        "deltagerr": 0.71,
        "formula": "C6H5Cl",
        "id": "cpd04309",
        "inchikey": "MVPPADPHJFYWMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Chlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenfluramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenfluramine",
            "KEGG: C06996"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17F3N",
        "id": "cpd04310",
        "inchikey": "DBGIVFWFUFKIQN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Fenfluramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:10.22",
        "smiles": "CC[NH2+]C(C)Cc1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenoprofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenoprofen",
            "KEGG: C06997"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 68.65,
        "deltagerr": 1.44,
        "formula": "C15H13O3",
        "id": "cpd04311",
        "inchikey": "RDJGLLICXDHJDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Fenoprofen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:3.96",
        "pkb": "1:7:-3.69",
        "smiles": "CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fexofenadine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)- alpha,alpha-dimethylbenzeneacetic acid; 4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid; Fexofenadine",
            "KEGG: C06999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 347.06,
        "deltagerr": 3.2,
        "formula": "C32H39NO4",
        "id": "cpd04312",
        "inchikey": "RWTNPBWLLIMQHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "Fexofenadine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:13.20;1:26:14.50;1:34:4.04",
        "pkb": "1:17:9.01;1:20:-3.58;1:26:-3.03",
        "smiles": "CC(C)(C(=O)[O-])c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flecainide",
        "abstract_compound": null,
        "aliases": [
            "Name: Flecainide",
            "KEGG: C07001"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H21F6N2O3",
        "id": "cpd04313",
        "inchikey": "DJBNUMBKLMJRSA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Flecainide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.68;1:18:19.56",
        "pkb": "1:3:9.62;1:11:-1.75;1:17:-5.01;1:23:-5.89",
        "smiles": "O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fludrocortisone",
        "abstract_compound": null,
        "aliases": [
            "Name: Fludrocortisone",
            "KEGG: C07004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO5",
        "id": "cpd04314",
        "inchikey": "AAXVEMMRQDVLJB-BULBTXNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Fludrocortisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.11;1:17:13.50;1:26:14.10;1:27:12.55",
        "pkb": "1:15:-5.09;1:17:-3.39;1:25:-8.56;1:26:-3.33;1:27:-3.84",
        "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flunisolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Flunisolide; Flunisolide anhydrous",
            "KEGG: C07005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H31FO6",
        "id": "cpd04315",
        "inchikey": "XSFJVAJPIHIPKU-XWCQMRHXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Flunisolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.39;1:20:14.73;1:31:13.73",
        "pkb": "1:18:-6.50;1:20:-2.85;1:23:-4.11;1:25:-5.01;1:29:-8.73;1:31:-3.33",
        "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluocinolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluocinolone",
            "KEGG: C07006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26F2O6",
        "id": "cpd04316",
        "inchikey": "UUOUOERPONYGOS-CLCRDYEYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Fluocinolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.05;1:20:13.40;1:27:13.95;1:28:11.75;1:29:14.51",
        "pkb": "1:18:-6.99;1:20:-3.39;1:25:-8.62;1:27:-3.33;1:28:-4.21;1:29:-3.32",
        "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluphenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluphenazine",
            "KEGG: C07010"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27F3N3OS",
        "id": "cpd04317",
        "inchikey": "PLDUPXSUYLZYBN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "Fluphenazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:15.59",
        "pkb": "1:2:-5.72;1:18:2.08;1:23:7.81;1:26:-2.54",
        "smiles": "OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluvastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluvastatin",
            "KEGG: C07014"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 173.51,
        "deltagerr": 1.7,
        "formula": "C24H25FNO4",
        "id": "cpd04318",
        "inchikey": "FJLGEFLZQAZZCD-JUFISIKESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Fluvastatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:4.54;1:29:14.64;1:30:15.44",
        "pkb": "1:29:-2.89;1:30:-2.84",
        "smiles": "CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosinopril",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosinopril",
            "KEGG: C07016"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H45NO7P",
        "id": "cpd04319",
        "inchikey": "BIDNLKIUORFRQP-AJTMIRJTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "Fosinopril",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.38;1:28:3.87",
        "pkb": "1:15:-6.79;1:16:-4.43;1:38:-7.42",
        "smiles": "CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyburide",
        "abstract_compound": null,
        "aliases": [
            "Name: Glibenclamide; Glyburide",
            "KEGG: C07022"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H27ClN3O5S",
        "id": "cpd04320",
        "inchikey": "LGAKZQBLEAFCQV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Glyburide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.72;1:22:4.32;1:26:17.98",
        "pkb": "1:6:-5.81;1:9:-1.36",
        "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Granisetron",
        "abstract_compound": null,
        "aliases": [
            "Name: Granisetron",
            "KEGG: C07023"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H25N4O",
        "id": "cpd04321",
        "inchikey": "MFWNKCLOYSRHCJ-AGUYFDCRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Granisetron",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.74",
        "pkb": "1:5:9.00;1:12:-3.99;1:18:-0.85",
        "smiles": "Cn1nc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Keto-3'-deoxy-ATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Keto-3'-deoxy-ATP; 3'-keto-3'-dehydroATP; 3'-keto-3'-deoxy-ATP; 3'-keto-3'-deoxyATP",
            "KEGG: C07024",
            "MetaCyc: CPD-10076"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -564.55,
        "deltagerr": 0.89,
        "formula": "C10H11N5O13P3",
        "id": "cpd04322",
        "inchikey": "DWVQEFBZTUVQKH-QKPIFBDGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "3'-Keto-3'-deoxy-ATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.80;1:22:3.29;1:26:0.90;1:29:7.42;1:30:1.55",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-4.20;1:15:4.93",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Keto-3'-deoxy-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Keto-3'-deoxy-AMP",
            "KEGG: C07025"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -251.29,
        "deltagerr": 2.99,
        "formula": "C10H10N5O7P",
        "id": "cpd04323",
        "inchikey": "VTZWDWJFPLLWGN-XMRAEQSQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3'-Keto-3'-deoxy-AMP",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.80;1:16:18.54;1:21:1.12;1:22:6.16",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-4.20;1:15:3.91;1:16:-6.38",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Amino-3'-deoxy-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Amino-3'-deoxy-AMP; 3'-amino-3'-deoxy AMP; 3'-amino-3'-deoxy-AMP; 3'-amino-3'-deoxyAMP",
            "KEGG: C07026",
            "MetaCyc: CPD-10079"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -222.6,
        "deltagerr": 3.03,
        "formula": "C10H14N6O6P",
        "id": "cpd04324",
        "inchikey": "WIVGZDLLXCRANL-HOGMLXFGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "3'-Amino-3'-deoxy-AMP",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.99;1:16:18.54;1:21:1.26;1:22:6.30",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.68;1:15:3.92;1:16:-6.38;1:18:9.19",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](COP(=O)([O-])[O-])C([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6,N6,O-Trimethylpuromycin-5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N6,N6,O-Tridemethylpuromycin-5'-phosphate; N6,N6,O-Trimethylpuromycin-5'-phosphate",
            "KEGG: C07027"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -33.51,
        "deltagerr": 1.12,
        "formula": "C19H23N7O8P",
        "id": "cpd04325",
        "inchikey": "KFKVKJLSMMCPPC-YCOMJZELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "N6,N6,O-Trimethylpuromycin-5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.58;1:26:1.26;1:27:6.29;1:35:9.52",
        "pkb": "1:8:-7.46;1:9:-1.05;1:17:3.92;1:25:8.03;1:35:-5.96",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate",
            "KEGG: C07028"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -285.58,
        "deltagerr": 3.41,
        "formula": "C21H24N7O9P",
        "id": "cpd04326",
        "inchikey": "RCAQZKLXYOXGDM-YXDKPKCJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.79;1:25:12.17;1:26:1.26;1:27:6.30;1:38:9.50",
        "pkb": "1:8:-7.46;1:9:-1.05;1:17:3.92;1:38:-5.96",
        "smiles": "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate",
            "KEGG: C07029"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -280.77,
        "deltagerr": 3.59,
        "formula": "C22H26N7O9P",
        "id": "cpd04327",
        "inchikey": "SBVCMDTYCKPOOK-NVWDDTSBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.81;1:26:12.18;1:27:1.26;1:28:6.29;1:39:9.50",
        "pkb": "1:8:-7.54;1:9:-1.09;1:17:3.78;1:39:-5.96",
        "smiles": "CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-O-demethylpuromycin-5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-O-demethylpuromycin-5'-phosphate",
            "KEGG: C07030"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -270.52,
        "deltagerr": 3.6,
        "formula": "C23H28N7O9P",
        "id": "cpd04328",
        "inchikey": "DXFVIAQLRPNPPO-PXBBLBRZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "N-Acetyl-O-demethylpuromycin-5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.83;1:27:12.19;1:28:1.26;1:29:6.29;1:40:9.50",
        "pkb": "1:6:-7.62;1:9:-1.13;1:15:3.64;1:40:-5.96",
        "smiles": "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-O-demethylpuromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-O-demethylpuromycin; N-acetyl-O-demethylpuromycin",
            "KEGG: C07031",
            "MetaCyc: CPD-10088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.02,
        "deltagerr": 3.6,
        "formula": "C23H29N7O6",
        "id": "cpd04329",
        "inchikey": "ZMYRMMCUDKHWQQ-OQOXGVQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "N-Acetyl-O-demethylpuromycin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.17;1:17:12.63;1:22:14.65;1:26:12.10;1:36:9.50",
        "pkb": "1:6:-7.62;1:9:-1.12;1:13:-3.69;1:15:3.65;1:22:-2.97;1:36:-5.96",
        "smiles": "CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC1[C@@H](CO)OC(n2cnc3c(N(C)C)ncnc32)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylpuromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylpuromycin; N-acetylpuromycin",
            "KEGG: C07032",
            "MetaCyc: CPD-10091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.37,
        "deltagerr": 3.63,
        "formula": "C24H31N7O6",
        "id": "cpd04330",
        "inchikey": "LADKVYSQIGJMFP-CKHJIVCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "N-Acetylpuromycin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.12;1:17:12.52;1:22:14.65;1:26:11.96",
        "pkb": "1:6:-7.62;1:9:-1.06;1:13:-3.69;1:15:3.65;1:22:-2.97;1:32:-2.01",
        "smiles": "COc1ccc(CC(NC(C)=O)C(=O)NC2[C@@H](CO)OC(n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guanabenz",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanabenz",
            "KEGG: C07034"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 50.13,
        "deltagerr": 3.83,
        "formula": "C8H9Cl2N4",
        "id": "cpd04331",
        "inchikey": "WDZVGELJXXEGPV-YIXHJXPBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Guanabenz",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.56;1:13:18.91",
        "pkb": "1:9:-0.20;1:11:-6.20;1:13:-5.96;1:14:8.18",
        "smiles": "NC(=[NH2+])N/N=C/c1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guanadrel",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanadrel",
            "KEGG: C07035"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -45.91,
        "deltagerr": 4.12,
        "formula": "C10H20N3O2",
        "id": "cpd04332",
        "inchikey": "HPBNRIOWIXYZFK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Guanadrel",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-1.42;1:5:-4.80;1:6:12.02;1:10:-6.75",
        "smiles": "NC(=[NH2+])NCC1COC2(CCCCC2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guanethidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanethidine",
            "KEGG: C07036"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 262.87,
        "deltagerr": 2.79,
        "formula": "C10H24N4",
        "id": "cpd04333",
        "inchikey": "ACGDKVXYNVEAGU-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Guanethidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:8.48;1:13:-3.68;1:14:12.23",
        "smiles": "NC(=[NH2+])NCC[NH+]1CCCCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guanfacine",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanfacine",
            "KEGG: C07037"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 91.44,
        "deltagerr": 1.62,
        "formula": "C9H10Cl2N3O",
        "id": "cpd04334",
        "inchikey": "INJOMKTZOLKMBF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Guanfacine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.64",
        "pkb": "1:14:-4.60;1:15:8.65",
        "smiles": "NC(=[NH2+])NC(=O)Cc1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydralazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydralazine",
            "KEGG: C07040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.73,
        "deltagerr": 4.38,
        "formula": "C8H8N4",
        "id": "cpd04335",
        "inchikey": "RPTUSVTUFVMDQK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Hydralazine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.98;1:12:18.80",
        "pkb": "1:7:-8.01;1:8:6.23;1:10:-3.19",
        "smiles": "N/N=c1\\[nH]ncc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydromorphone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydromorphone",
            "KEGG: C07042"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO3",
        "id": "cpd04336",
        "inchikey": "WVLOADHCBXTIJK-YNHQPCIGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Hydromorphone",
        "notes": [
            "GC"
        ],
        "pka": "1:17:19.44;1:20:10.17",
        "pkb": "1:10:-5.46;1:16:9.08;1:18:-8.07;1:20:-5.08",
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxychloroquine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxychloroquine",
            "KEGG: C07043"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 50.94,
        "deltagerr": 2.37,
        "formula": "C18H28ClN3O",
        "id": "cpd04337",
        "inchikey": "XXSMGPRMXLTPCZ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Hydroxychloroquine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:15.59",
        "pkb": "1:7:7.28;1:12:-5.56;1:18:9.76;1:21:-2.54",
        "smiles": "CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyurea",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxycarbamide; Hydroxyurea; carbamide oxide; hydrea; hydroxy-urea; hydroxycarbamide; hydroxyurea; oncocarbide",
            "KEGG: C07044",
            "MetaCyc: HYDROXY-UREA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.96,
        "deltagerr": 0.95,
        "formula": "CH4N2O2",
        "id": "cpd04338",
        "inchikey": "VSNHCAURESNICA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "Hydroxyurea",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.96;1:5:10.14",
        "pkb": "1:4:-8.83;1:5:-4.91",
        "smiles": "NC(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyzine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxyzine",
            "KEGG: C07045"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 309.5,
        "deltagerr": 3.83,
        "formula": "C21H28ClN2O2",
        "id": "cpd04339",
        "inchikey": "ZQDWXGKKHFNSQK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Hydroxyzine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:15.12",
        "pkb": "1:10:1.58;1:13:7.45;1:23:-6.34;1:26:-2.75",
        "smiles": "OCCOCC[NH+]1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imipramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Antideprin; Berkomine; Dimipressin; Imidobenzyle; Imipramine; Intalpram; Melipramin; Melipramine; Nelipramin; imipramine",
            "KEGG: C07049",
            "MetaCyc: CPD-11438"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 108.04,
        "deltagerr": 3.05,
        "formula": "C19H25N2",
        "id": "cpd04340",
        "inchikey": "BCGWQEUPMDMJNV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Imipramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-0.19;1:19:9.20",
        "smiles": "C[NH+](C)CCCN1c2ccccc2CCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indinavir",
        "abstract_compound": null,
        "aliases": [
            "Name: Indinavir",
            "KEGG: C07051"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 480.52,
        "deltagerr": 3.44,
        "formula": "C36H48N5O4",
        "id": "cpd04341",
        "inchikey": "CBVCZFGXHXORBI-PXQQMZJSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 613.0,
        "name": "Indinavir",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.01;1:10:14.20;1:22:14.78;1:33:15.35",
        "pkb": "1:10:-3.07;1:14:-0.78;1:22:-2.86;1:25:3.29;1:32:6.76;1:44:0.55",
        "smiles": "CC(C)(C)NC(=O)[C@@H]1C[NH+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ipratropium",
        "abstract_compound": null,
        "aliases": [
            "Name: Ipratropium",
            "KEGG: C07052"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30NO3",
        "id": "cpd04342",
        "inchikey": "OEXHQOGQTVQTAT-JRNQLAHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Ipratropium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.15",
        "pkb": "1:12:-7.16;1:15:-2.74",
        "smiles": "CC(C)[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoetharine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoetharine",
            "KEGG: C07053"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.1,
        "deltagerr": 1.53,
        "formula": "C13H22NO3",
        "id": "cpd04343",
        "inchikey": "HUYWAWARQUIQLE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Isoetharine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.14;1:12:10.01;1:14:12.64",
        "pkb": "1:6:-3.30;1:9:9.01;1:12:-6.30;1:14:-6.29",
        "smiles": "CCC([NH2+]C(C)C)C(O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoniazid",
        "abstract_compound": null,
        "aliases": [
            "Name: INH; Isoniazid; isoniazid; isoniazide; isonicotinate hydrazide; isonicotinic acid hydrazide; isonicotinylhydrazide",
            "EcoCyc: ISONIAZIDE",
            "KEGG: C07054",
            "MetaCyc: ISONIAZIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.05,
        "deltagerr": 1.59,
        "formula": "C6H7N3O",
        "id": "cpd04344",
        "inchikey": "QRXWMOHMRWLFEY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Isoniazid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.61",
        "pkb": "1:9:2.36;1:10:3.35",
        "smiles": "NNC(=O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopropamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopropamide",
            "KEGG: C07055"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 86.21,
        "deltagerr": 2.63,
        "formula": "C23H33N2O",
        "id": "cpd04345",
        "inchikey": "JTPUMZTWMWIVPA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Isopropamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:16.31",
        "pkb": "1:25:-3.34",
        "smiles": "CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isoprenaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoprenaline; Isoproterenol; isoprenaline",
            "KEGG: C07056"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.25,
        "deltagerr": 1.48,
        "formula": "C11H18NO3",
        "id": "cpd04346",
        "inchikey": "JWZZKOKVBUJMES-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "isoprenaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.81;1:8:12.65;1:14:14.38",
        "pkb": "1:7:-6.30;1:8:-6.29;1:11:8.96;1:14:-3.20",
        "smiles": "CC(C)[NH2+]CC(O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketorolac",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketorolac",
            "KEGG: C07062"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -16.03,
        "deltagerr": 1.94,
        "formula": "C15H12NO3",
        "id": "cpd04347",
        "inchikey": "OZWKMVRBQXNZKK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Ketorolac",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:3.84",
        "pkb": "1:12:-7.79",
        "smiles": "O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Labetalol",
        "abstract_compound": null,
        "aliases": [
            "Name: Labetalol",
            "KEGG: C07063"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 191.34,
        "deltagerr": 1.67,
        "formula": "C19H25N2O3",
        "id": "cpd04348",
        "inchikey": "SGUAFYQXFOLMHL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Labetalol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.41;1:17:8.05;1:18:14.11",
        "pkb": "1:9:9.80;1:16:-1.02;1:17:-6.24;1:18:-3.23",
        "smiles": "CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(C(N)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactulose",
        "abstract_compound": null,
        "aliases": [
            "Name: CEPHULAC (TN); Lactulose; lactulose",
            "BrachyCyc: CPD-3561",
            "EcoCyc: CPD-3561",
            "KEGG: C07064; G03573",
            "MetaCyc: CPD-3561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -377.65,
        "deltagerr": 2.77,
        "formula": "C12H22O11",
        "id": "cpd04349",
        "inchikey": "JCQLYHFGKNRPGE-DNMRROERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Lactulose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.14;1:10:14.82;1:12:10.28;1:15:14.47;1:18:12.83;1:21:14.07;1:22:13.35;1:23:15.25",
        "pkb": "1:8:-4.04;1:10:-2.98;1:12:-4.86;1:15:-3.45;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3TC",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Dideoxy-3'-thiacytidine; 3TC; Lamivudine",
            "KEGG: C07065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.66,
        "deltagerr": 1.9,
        "formula": "C8H11N3O3S",
        "id": "cpd04350",
        "inchikey": "JTEGQNOMFQHVDC-NKWVEPMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "3TC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.29;1:15:19.22",
        "pkb": "1:3:-4.90;1:9:4.30;1:14:-3.11",
        "smiles": "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levallorphan",
        "abstract_compound": null,
        "aliases": [
            "Name: Levallorphan; levallorphan",
            "EcoCyc: CPD0-1413",
            "KEGG: C07069",
            "MetaCyc: CPD0-1413"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26NO",
        "id": "cpd04351",
        "inchikey": "OZYUPQUCAUTOBP-VOBHOPKGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Levallorphan",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.36",
        "pkb": "1:12:9.41;1:19:-5.45",
        "smiles": "C=CC[N@H+]1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levamisole",
        "abstract_compound": null,
        "aliases": [
            "Name: Levamisole",
            "KEGG: C07070"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 80.17,
        "deltagerr": 2.19,
        "formula": "C11H13N2S",
        "id": "cpd04352",
        "inchikey": "HLFSDGLLUJUHTE-SNVBAGLBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Levamisole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:6.98",
        "smiles": "c1ccc([C@H]2CN3CCSC3=[NH+]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Losartan",
        "abstract_compound": null,
        "aliases": [
            "Name: Losartan",
            "KEGG: C07072"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 386.36,
        "deltagerr": 4.22,
        "formula": "C22H22ClN6O",
        "id": "cpd04353",
        "inchikey": "MDMTUGIZSFHDIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Losartan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.22;1:26:4.26",
        "pkb": "1:5:3.82;1:12:-3.14;1:27:-0.96;1:29:-3.25",
        "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lovastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lovastatin; Mevacor; lovastatin; lovastatin lactone",
            "KEGG: C07074",
            "MetaCyc: CPD-5561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.02,
        "deltagerr": 2.38,
        "formula": "C24H36O5",
        "id": "cpd04354",
        "inchikey": "PCZOHLXUXFIOCF-KVVRZSONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Lovastatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.91",
        "pkb": "1:15:-7.38;1:28:-6.77;1:29:-2.84",
        "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lindane",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6Cl6",
        "id": "cpd04355",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Lindane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Lomefloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lomefloxacin",
            "KEGG: C07078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.17,
        "deltagerr": 2.99,
        "formula": "C17H19F2N3O3",
        "id": "cpd04356",
        "inchikey": "ZEKZLJVOYLTDKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Lomefloxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:5.45",
        "pkb": "1:3:-3.46;1:23:8.78",
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loperamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Loperamide",
            "KEGG: C07080"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 371.49,
        "deltagerr": 3.46,
        "formula": "C29H34ClN2O2",
        "id": "cpd04357",
        "inchikey": "RDOIQAHITMMDAJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "Loperamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:13.96",
        "pkb": "1:16:-2.80;1:19:9.41;1:33:-3.25",
        "smiles": "CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Styrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenylethylene; Styrene; styrene",
            "KEGG: C07083",
            "MetaCyc: CPD-1092",
            "iRS1563: M_C07083_c",
            "iRS1597: C07083_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.85,
        "deltagerr": 0.76,
        "formula": "C8H8",
        "id": "cpd04358",
        "inchikey": "PPBRXRYQALVLMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "Styrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Styrene cis-glycol",
        "abstract_compound": null,
        "aliases": [
            "Name: Styrene cis-glycol; Styrene-cis-2,3-dihydrodiol; cis-3-Ethenylcyclohexa-3,5-diene-1,2-diol",
            "KEGG: C07084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.21,
        "deltagerr": 1.42,
        "formula": "C8H10O2",
        "id": "cpd04359",
        "inchikey": "VQKKVCTZENPFCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Styrene cis-glycol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.31;1:10:14.78",
        "pkb": "1:6:-3.45;1:10:-3.35",
        "smiles": "C=CC1=CC=CC(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Vinylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Vinylcatechol",
            "KEGG: C07085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.36,
        "deltagerr": 1.12,
        "formula": "C8H8O2",
        "id": "cpd04360",
        "inchikey": "PAPAWUGOOGNNAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "3-Vinylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.29;1:10:12.68",
        "pkb": "1:6:-6.36;1:10:-6.30",
        "smiles": "C=Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxoocta-2,4,7-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-6-oxoocta-2,4,7-trienoate",
            "KEGG: C07087"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.83,
        "deltagerr": 0.9,
        "formula": "C8H7O4",
        "id": "cpd04362",
        "inchikey": "BJIODCHLKBGSCT-BZDQXIRASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2-Hydroxy-6-oxoocta-2,4,7-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:11.82;1:7:3.50",
        "pkb": "1:5:-6.05;1:11:-5.10",
        "smiles": "C=CC(=O)/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-CPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-CPA; 4-Chlorophenoxyacetate; 4-chlorophenoxyacetate",
            "KEGG: C07088",
            "MetaCyc: CPD-11597"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -40.84,
        "deltagerr": 0.95,
        "formula": "C8H6ClO3",
        "id": "cpd04363",
        "inchikey": "SODPIMGUZLOIPE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "4-CPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.14",
        "pkb": "1:4:-4.89",
        "smiles": "O=C([O-])COc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Chloro-2-hydroxymuconic semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Chloro-2-hydroxymuconic semialdehyde",
            "KEGG: C07089"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.3,
        "deltagerr": 1.22,
        "formula": "C6H4ClO4",
        "id": "cpd04364",
        "inchikey": "BCEOKDQALORSLH-GRSRPBPQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "5-Chloro-2-hydroxymuconic semialdehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:10.80;1:9:2.92",
        "pkb": "1:6:-6.49;1:11:-6.44",
        "smiles": "O=C/C(Cl)=C\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protoanemonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylenebut-2-en-4-olide; Protoanemonin; cis-4-Methylenebut-2-en-4-olide; protoanemonin",
            "AlgaGEM: S_Protoanemonin_c",
            "KEGG: C07090",
            "MetaCyc: CPD-10640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.1,
        "deltagerr": 1.05,
        "formula": "C5H4O2",
        "id": "cpd04365",
        "inchikey": "RNYZJZKPGHQTJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Protoanemonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.94",
        "smiles": "C=C1C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Acetylacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-Acetylacrylate",
            "AlgaGEM: S_cis_45_Acetylacrylate_c",
            "KEGG: C07091"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.74,
        "deltagerr": 0.43,
        "formula": "C5H5O3",
        "id": "cpd04366",
        "inchikey": "XGTKSWVCNVUVHG-IHWYPQMZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "cis-Acetylacrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.87;1:8:3.03",
        "pkb": "1:4:-6.92",
        "smiles": "CC(=O)/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Dichlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dichlorobenzene; 1,4-dichlorobenzene; DCB; Dichloricide; Evola; PARA; PDB; PDCB; Para-zene; Paracide; Paradow; Paramoth; globol; p-Dichlorobenzene; p-chlorophenyl chloride; p-dichlorobenzol; para-Dichlorobenzene; paranuggets; persia-perazol; santochlor",
            "KEGG: C07092",
            "MetaCyc: 14-DICHLOROBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.67,
        "deltagerr": 0.71,
        "formula": "C6H4Cl2",
        "id": "cpd04367",
        "inchikey": "OCJBOOLMMGQPQU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "p-Dichlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol; 1,4-dichlorobenzene dihydrodiol; 3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene; 3,6-dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene; p-dichlorobenzene dihydrodiol",
            "AraCyc: 14-DICHLOROBENZENE-DIHYDRODIOL",
            "CornCyc: 14-DICHLOROBENZENE-DIHYDRODIOL",
            "KEGG: C07093",
            "MetaCyc: 14-DICHLOROBENZENE-DIHYDRODIOL",
            "iRS1563: M_C07093_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.58,
        "deltagerr": 1.42,
        "formula": "C6H6Cl2O2",
        "id": "cpd04368",
        "inchikey": "NPONHQROCKGAME-OLQVQODUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.39;1:6:13.82",
        "pkb": "1:4:-3.81;1:6:-3.81",
        "smiles": "O[C@@H]1C(Cl)=CC=C(Cl)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Dichlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dichlorocatechol; 3,6-dichloro-1,2-benzenediol; 3,6-dichloro-1,2-dihydroxybenzene; 3,6-dichlorocatechol; 3,6-dichloropyrocatechol",
            "AraCyc: 36-DICHLOROCATECHOL",
            "CornCyc: 36-DICHLOROCATECHOL",
            "KEGG: C07094",
            "MetaCyc: 36-DICHLOROCATECHOL",
            "iRS1563: M_C07094_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.0,
        "deltagerr": 1.03,
        "formula": "C6H4Cl2O2",
        "id": "cpd04369",
        "inchikey": "OLCABUKQCUOXNU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "3,6-Dichlorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.22;1:6:10.52",
        "pkb": "1:4:-7.39;1:6:-7.39",
        "smiles": "Oc1c(Cl)ccc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dichloro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dichloro-cis,cis-muconate; 2,5-dichloro-cis,cis-muconate; 2,5-dichloro-cis,cis-muconic acid",
            "AraCyc: 25-DICHLORO-CISCIS-MUCONATE",
            "CornCyc: 25-DICHLORO-CISCIS-MUCONATE",
            "KEGG: C07095",
            "MetaCyc: 25-DICHLORO-CISCIS-MUCONATE",
            "iRS1563: M_C07095_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.88,
        "deltagerr": 1.42,
        "formula": "C6H2Cl2O4",
        "id": "cpd04370",
        "inchikey": "HECLTTZJJYETPR-ZPUQHVIOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "2,5-Dichloro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:2.55;1:11:3.32",
        "pkb": "",
        "smiles": "O=C([O-])/C(Cl)=C\\C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dichlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-DCP; 2,6-Dichlorophenol; 2,6-dichlorophenol",
            "KEGG: C07096",
            "MetaCyc: CPD-10865"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -7.34,
        "deltagerr": 2.36,
        "formula": "C6H3Cl2O",
        "id": "cpd04371",
        "inchikey": "HOLHYSJJBXSLMV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "2,6-Dichlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:6.48",
        "pkb": "1:4:-7.49",
        "smiles": "[O-]c1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dichlorohydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-DiCH; 2,6-Dichlorohydroquinone; 2,6-dichloro-p-hydroquinone; 2,6-dichlorohydroquinone; DiCH",
            "CornCyc: 26-DICHLORO-P-HYDROQUINONE",
            "KEGG: C07097",
            "MetaCyc: 26-DICHLORO-P-HYDROQUINONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.73,
        "deltagerr": 2.68,
        "formula": "C6H3Cl2O2",
        "id": "cpd04372",
        "inchikey": "QQAHQUBHRBQWBL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "2,6-Dichlorohydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:6.98;1:10:9.83",
        "pkb": "1:4:-7.42;1:10:-6.57",
        "smiles": "[O-]c1c(Cl)cc(O)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Trichlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Trichlorophenol; 2,4,6-trichlorophenol",
            "KEGG: C07098",
            "MetaCyc: TRICHLOROPHENOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.52,
        "deltagerr": 2.38,
        "formula": "C6H2Cl3O",
        "id": "cpd04373",
        "inchikey": "LINPIYWFGCPVIE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2,4,6-Trichlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:5.99",
        "pkb": "1:4:-7.80",
        "smiles": "[O-]c1c(Cl)cc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,6-Trichlorohydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,6-Trichlorohydroquinone; 2,3,6-trichlorohydroquinone",
            "CornCyc: 236-TRICHLOROHYDROQUINONE",
            "KEGG: C07099",
            "MetaCyc: 236-TRICHLOROHYDROQUINONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.87,
        "deltagerr": 2.71,
        "formula": "C6H2Cl3O2",
        "id": "cpd04374",
        "inchikey": "ZIIRLFNUZROIBX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "2,3,6-Trichlorohydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:6.37;1:11:8.44",
        "pkb": "1:6:-7.75;1:11:-7.33",
        "smiles": "[O-]c1c(Cl)cc(O)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Trichlorophenoxyacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-T; 2,4,5-Trichlorophenoxyacetic acid; 2,4,5-trichloro-phenoxyacetate; 2,4,5-trichloro-phenoxyacetic acid",
            "KEGG: C07100",
            "MetaCyc: CPD-10896"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.32,
        "deltagerr": 0.9,
        "formula": "C8H4Cl3O3",
        "id": "cpd04375",
        "inchikey": "SMYMJHWAQXWPDB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "2,4,5-Trichlorophenoxyacetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.56",
        "pkb": "1:4:-4.95",
        "smiles": "O=C([O-])COc1cc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Trichlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-TCP; 2,4,5-Trichlorophenol; 2,4,5-trichlorophenol",
            "KEGG: C07101",
            "MetaCyc: CPD-10895"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.67,
        "deltagerr": 2.38,
        "formula": "C6H2Cl3O",
        "id": "cpd04376",
        "inchikey": "LHJGJYXLEPZJPM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "2,4,5-Trichlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:6.83",
        "pkb": "1:4:-7.36",
        "smiles": "[O-]c1cc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Chloro-1,2,4-trihydroxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Chloro-1,2,4-trihydroxybenzene; 5-chlorohydroxyquinol",
            "KEGG: C07102",
            "MetaCyc: CPD-10898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.59,
        "deltagerr": 1.51,
        "formula": "C6H5ClO3",
        "id": "cpd04377",
        "inchikey": "RSJCPOVKDYSWAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "5-Chloro-1,2,4-trihydroxybenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.93;1:6:13.46;1:9:8.36",
        "pkb": "1:4:-6.30;1:6:-6.56;1:9:-6.36",
        "smiles": "Oc1cc(O)c(Cl)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxybenzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-1,4-benzoquinone; 2-hydroxy-1,4-benzoquinone; 2-hydroxycyclohexa-2,5-diene-1,4-dione; Hydroxybenzoquinone; hydroxybenzoquinone",
            "AlgaGEM: S_2_45_Hydroxy_45_1_44_4_45_benzoquinone_c",
            "AraGEM: S_2_45_Hydroxy_45_1_44_4_45_benzoquinone_c",
            "KEGG: C07103",
            "Maize_C4GEM: S_2_45_Hydroxy_45_1_44_4_45_benzoquinone_c",
            "MetaCyc: HYDROXYBENZOQUINONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -67.15,
        "deltagerr": 2.67,
        "formula": "C6H3O3",
        "id": "cpd04378",
        "inchikey": "GPLIMIJPIZGPIF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "Hydroxybenzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:5.83",
        "pkb": "1:4:-5.18;1:9:-9.04",
        "smiles": "O=C1C=CC(=O)C([O-])=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loxapine",
        "abstract_compound": null,
        "aliases": [
            "Name: Loxapine",
            "KEGG: C07104"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 258.84,
        "deltagerr": 3.36,
        "formula": "C18H19ClN3O",
        "id": "cpd04379",
        "inchikey": "XJGVXQDUIWGIRW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Loxapine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-8.33;1:5:1.02;1:20:7.18",
        "smiles": "C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mafenide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mafenide",
            "KEGG: C07106"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O2S",
        "id": "cpd04380",
        "inchikey": "TYMRLRRVMHJFTF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Mafenide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.25",
        "pkb": "1:12:9.04",
        "smiles": "NS(=O)(=O)c1ccc(C[NH3+])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maprotiline",
        "abstract_compound": null,
        "aliases": [
            "Name: Maprotiline",
            "KEGG: C07107"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N",
        "id": "cpd04381",
        "inchikey": "QSLMDECMDJKHMQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Maprotiline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:10.54",
        "smiles": "C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tamoxifen",
        "abstract_compound": null,
        "aliases": [
            "Name: Tamoxifen; tamoxifen",
            "AlgaGEM: S_Tamoxifen_c",
            "AraGEM: S_Tamoxifen_c",
            "KEGG: C07108",
            "MetaCyc: CPD-4541",
            "iRS1563: M_C07108_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 99.97,
        "deltagerr": 3.07,
        "formula": "C26H30NO",
        "id": "cpd04382",
        "inchikey": "NKANXQFJJICGDU-QPLCGJKRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Tamoxifen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-7.17;1:25:8.76",
        "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylbenzene; Ethylbenzol; Ethylenzene; Phenylethane; ethylbenzene",
            "KEGG: C07111",
            "MetaCyc: ETHYLBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.24,
        "deltagerr": 0.63,
        "formula": "C8H10",
        "id": "cpd04383",
        "inchikey": "YNQLUTRBYVCPMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "Ethylenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phenylethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenylethanol; Methylphenyl carbinol; alpha-Methylbenzyl alcohol",
            "AlgaGEM: S_1_45_Phenylethanol_c",
            "AraGEM: S_1_45_Phenylethanol_c",
            "KEGG: C07112",
            "Maize_C4GEM: S_1_45_Phenylethanol_c",
            "iRS1597: C07112_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.89,
        "deltagerr": 0.61,
        "formula": "C8H10O",
        "id": "cpd04384",
        "inchikey": "WAPNOHKVXSQRPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "1-Phenylethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.81",
        "pkb": "1:8:-2.88",
        "smiles": "CC(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenylethanone; Acetophenone; Acetylbenzene; Methyl phenyl ketone; Phenyl methyl ketone; acetophenone; methylphenylketone; phenylmethylketone",
            "AlgaGEM: S_Acetophenone_c",
            "AraGEM: S_Acetophenone_c",
            "KEGG: C07113",
            "Maize_C4GEM: S_Acetophenone_c",
            "MetaCyc: PHENYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.07,
        "deltagerr": 0.64,
        "formula": "C8H8O",
        "id": "cpd04385",
        "inchikey": "KWOLFJPFCHCOCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Acetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.10",
        "pkb": "1:8:-7.39",
        "smiles": "CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-3-phenylpropanoate; 3-Oxo-3-phenylpropionate; 3-Oxo-3-phenylpropionic acid; 3-oxo-3-phenylpropanoate; Benzoyl acetate; Benzoylacetate; benzoyl-acetate",
            "KEGG: C07114",
            "MetaCyc: BENZOYL-ACETATE",
            "TS_Athaliana: met325_m; met325_p; met325_r; met325_x",
            "iRS1563: M_C07114_c",
            "iRS1597: C07114_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.02,
        "deltagerr": 0.65,
        "formula": "C9H7O3",
        "id": "cpd04386",
        "inchikey": "HXUIDZOMTRMIOE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Benzoyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.34;1:10:3.87",
        "pkb": "1:11:-7.61",
        "smiles": "O=C([O-])CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlormethine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlormethine; Mechlorethamine; Nitrogen mustard",
            "KEGG: C07115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.56,
        "deltagerr": 1.87,
        "formula": "C5H11Cl2N",
        "id": "cpd04387",
        "inchikey": "HAWPXGHAZFHHAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Chlormethine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:6.08",
        "smiles": "CN(CCCl)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meclozine",
        "abstract_compound": null,
        "aliases": [
            "Name: Meclizine; Meclozine",
            "KEGG: C07116"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 406.28,
        "deltagerr": 4.1,
        "formula": "C25H28ClN2",
        "id": "cpd04388",
        "inchikey": "OCJYIGYOJCODJL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Meclozine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:1.71;1:17:7.71",
        "smiles": "Cc1cccc(C[NH+]2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meclofenamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Meclofenamate; Meclofenamic acid",
            "KEGG: C07117"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 80.92,
        "deltagerr": 1.15,
        "formula": "C14H10Cl2NO2",
        "id": "cpd04389",
        "inchikey": "SBDNJUWAMKYJOX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Meclofenamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.05;1:18:3.79",
        "pkb": "1:2:-3.63",
        "smiles": "Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyl acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-keto-3-phenylpropionyl-CoA; 3-oxo-3-phenylpropanoyl-CoA; 3-oxo-3-phenylpropionyl-CoA; 3-oxo-3-phenylpropionyl-coenzyme A; Benzoyl acetyl coenzyme A; Benzoyl acetyl-CoA; benzoyl-acetyl-CoA; beta-oxophenyl-propionyl-CoA; oxocinnamoyl-CoA",
            "AraCyc: CPD-514",
            "CornCyc: CPD-514",
            "KEGG: C07118",
            "MaizeCyc: CPD-514",
            "MetaCyc: CPD-514"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -395.19,
        "deltagerr": 2.09,
        "formula": "C30H38N7O18P3S",
        "id": "cpd04390",
        "inchikey": "NHDPIYICCBKNNJ-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "Benzoyl acetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.28;1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Medroxyprogesterone",
            "KEGG: C07119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.7,
        "deltagerr": 6.83,
        "formula": "C22H32O3",
        "id": "cpd04391",
        "inchikey": "FRQMUZJSZHZSGN-HBNHAYAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Medroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.70;1:10:18.75;1:17:18.14",
        "pkb": "1:4:-3.80;1:11:-7.96;1:25:-4.91",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Megestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Megestrol",
            "KEGG: C07120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 6.81,
        "formula": "C22H30O3",
        "id": "cpd04392",
        "inchikey": "VXIMPSPISRVBPZ-NWUMPJBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Megestrol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.70;1:22:18.46",
        "pkb": "1:19:-3.81;1:23:-7.96;1:25:-4.86",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxo-octa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-6-oxo-octa-2,4-dienoate",
            "KEGG: C07123"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.44,
        "deltagerr": 0.65,
        "formula": "C8H9O4",
        "id": "cpd04393",
        "inchikey": "UYUFTVIQTSWWST-QVXLNCAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "2-Hydroxy-6-oxo-octa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:11.88;1:7:3.57",
        "pkb": "1:5:-6.03;1:11:-5.39",
        "smiles": "CCC(=O)/C=C\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tamsulosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tamsulosin",
            "KEGG: C07124"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29N2O5S",
        "id": "cpd04394",
        "inchikey": "DRHKJLXJIQTDTD-OAHLLOKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "Tamsulosin",
        "notes": [
            "GC"
        ],
        "pka": "1:25:9.93",
        "pkb": "1:4:9.28;1:7:-7.15;1:20:-4.69;1:21:-5.29",
        "smiles": "CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Menadiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Menadiol; menadiol",
            "AraCyc: MENADIOL",
            "CornCyc: MENADIOL",
            "EcoCyc: MENADIOL",
            "KEGG: C07126",
            "MetaCyc: MENADIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.28,
        "deltagerr": 1.87,
        "formula": "C11H10O2",
        "id": "cpd04395",
        "inchikey": "ZJTLZYDQJHKRMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Menadiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.40;1:11:9.53",
        "pkb": "1:8:-5.99;1:11:-6.00",
        "smiles": "Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terazosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Terazosin; Terazosine",
            "KEGG: C07127"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 7.63,
        "deltagerr": 3.22,
        "formula": "C19H26N5O4",
        "id": "cpd04396",
        "inchikey": "VCKUSRYTPJJLNI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Terazosin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.93",
        "pkb": "1:5:7.24;1:8:0.94;1:12:-4.46;1:14:-8.59;1:24:-6.05;1:26:-4.18",
        "smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH+]c(N)c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pethidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Meperidine; Pethidine",
            "KEGG: C07128"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 184.78,
        "deltagerr": 2.36,
        "formula": "C15H22NO2",
        "id": "cpd04397",
        "inchikey": "XADCESSVHJOZHK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Pethidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:8.16;1:16:-7.27",
        "smiles": "CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbutaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Terbutaline",
            "KEGG: C07129"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 98.14,
        "deltagerr": 1.77,
        "formula": "C12H20NO3",
        "id": "cpd04398",
        "inchikey": "XWTYSIMOBUGWOL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Terbutaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.35;1:11:8.86;1:12:10.64",
        "pkb": "1:6:-3.23;1:9:9.76;1:11:-5.68;1:12:-5.68",
        "smiles": "CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Theophylline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dimethylxanthine; 1,3-dimethylxanthine; Theophylline; theophylline",
            "KEGG: C07130",
            "MetaCyc: CPD-12479",
            "PlantCyc: CPD-12479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.69,
        "deltagerr": 0.96,
        "formula": "C7H8N4O2",
        "id": "cpd04399",
        "inchikey": "ZFXYFBGIUFBOJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Theophylline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.82",
        "pkb": "1:6:-0.78;1:8:-9.61",
        "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiethylperazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylthioperazine; Thiethylperazine",
            "KEGG: C07132"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 433.2,
        "deltagerr": 4.82,
        "formula": "C22H30N3S2",
        "id": "cpd04400",
        "inchikey": "XCTYLCDETUVOIP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Thiethylperazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-5.37;1:21:2.21;1:24:8.00",
        "smiles": "CCSc1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ticarcillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ticarcillin",
            "KEGG: C07139"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -162.3,
        "deltagerr": 2.41,
        "formula": "C15H14N2O6S2",
        "id": "cpd04401",
        "inchikey": "OHKOGUYZJXTSFX-KZFFXBSXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Ticarcillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.09;1:13:11.80;1:20:4.12",
        "pkb": "1:15:-6.33;1:16:-8.24",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ticlopidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ticlopidine",
            "KEGG: C07140"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 108.59,
        "deltagerr": 2.44,
        "formula": "C14H15ClNS",
        "id": "cpd04402",
        "inchikey": "PHWBOXQYWZNQIN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Ticlopidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:6.94",
        "smiles": "Clc1ccccc1C[NH+]1CCc2sccc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Timolol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-o; (S)-timolol; Timolol",
            "KEGG: C07141",
            "MetaCyc: CPD-21379"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -25.53,
        "deltagerr": 2.42,
        "formula": "C13H25N4O3S",
        "id": "cpd04403",
        "inchikey": "BLJRIMJGRPQVNF-JTQLQIEISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Timolol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.08",
        "pkb": "1:3:-6.38;1:5:-0.32;1:12:-4.23;1:16:9.76;1:18:-3.20",
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tocainide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tocainide",
            "KEGG: C07142"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 157.83,
        "deltagerr": 1.19,
        "formula": "C11H17N2O",
        "id": "cpd04404",
        "inchikey": "BUJAGSGYPOAWEI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Tocainide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.65",
        "pkb": "1:11:-5.82;1:14:8.23",
        "smiles": "Cc1cccc(C)c1NC(=O)C(C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesoridazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mesoridazine; Serentil; mesoridazine",
            "KEGG: C07143",
            "MetaCyc: CPD-20534"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27N2OS2",
        "id": "cpd04405",
        "inchikey": "SLVMESMUVMCQIY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Mesoridazine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.86",
        "pkb": "1:2:-5.31;1:19:8.80;1:25:-9.48",
        "smiles": "C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orciprenaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Metaproterenol; Orciprenaline",
            "KEGG: C07144"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.25,
        "deltagerr": 1.48,
        "formula": "C11H18NO3",
        "id": "cpd04406",
        "inchikey": "LMOINURANNBYCM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Orciprenaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.35;1:10:8.84;1:11:10.63",
        "pkb": "1:8:-3.23;1:10:-5.68;1:11:-5.68;1:12:9.70",
        "smiles": "CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metaraminol",
        "abstract_compound": null,
        "aliases": [
            "Name: Metaraminol",
            "KEGG: C07146"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 77.25,
        "deltagerr": 0.71,
        "formula": "C9H14NO2",
        "id": "cpd04407",
        "inchikey": "WXFIGDLSSYIKKV-RCOVLWMOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Metaraminol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.01;1:10:9.03",
        "pkb": "1:8:-3.30;1:10:-5.97;1:12:9.68",
        "smiles": "C[C@H]([NH3+])[C@H](O)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolazoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dihydro-2-(phenylmethyl)-1H-imidazole; Tolazoline",
            "KEGG: C07147"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 181.46,
        "deltagerr": 2.2,
        "formula": "C10H13N2",
        "id": "cpd04408",
        "inchikey": "JIVZKJJQOZQXQB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Tolazoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:10.25",
        "smiles": "c1ccc(CC2=[NH+]CCN2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolbutamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butyl-3-(p-methylphenylsulfonyl)urea; 1-butyl-3-(p-tolylsulfonyl)urea; 1-butyl-3-tosylurea; 1-p-toluenesulfonyl-3-butylurea; 3-(p-tolyl-4-sulfonyl)-1-butylurea; N-(4-methylbenzenesulfonyl)-N'-butylurea; N-(4-methylphenylsulfonyl)-N'-butylurea; N-(p-methylbenzenesulfonyl)-N'-butylurea; N-(sulfonyl-p-methylbenzene)-N'-N-butylurea; N-butyl-N'-(4-methylphenylsulfonyl)urea; N-butyl-N'-(p-tolylsulfonyl)urea; Tolbutamide; tolbutamide",
            "BiGG: tolbutamide",
            "KEGG: C07148",
            "MetaCyc: CPD-20634"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17N2O3S",
        "id": "cpd04409",
        "inchikey": "JLRGJRBPOGGCBT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Tolbutamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:4.33;1:12:18.11",
        "pkb": "",
        "smiles": "CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolmetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolmetin",
            "KEGG: C07149"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 107.6,
        "deltagerr": 1.41,
        "formula": "C15H14NO3",
        "id": "cpd04410",
        "inchikey": "UPSPUYADGBWSHF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Tolmetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.93",
        "pkb": "1:6:-7.78",
        "smiles": "Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metformin",
        "abstract_compound": null,
        "aliases": [
            "Name: Metformin",
            "KEGG: C07151"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 15.84,
        "deltagerr": 3.07,
        "formula": "C4H13N5",
        "id": "cpd04411",
        "inchikey": "XZWYZXLIPXDOLR-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Metformin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:19.17",
        "pkb": "1:3:-5.22;1:4:12.33;1:9:10.27",
        "smiles": "CN(C)C(=[NH2+])NC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tramadol",
        "abstract_compound": null,
        "aliases": [
            "Name: Tramadol",
            "KEGG: C07153"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -0.18,
        "deltagerr": 1.89,
        "formula": "C16H26NO2",
        "id": "cpd04412",
        "inchikey": "TVYLLZQTGLZFBW-ZBFHGGJFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Tramadol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.80",
        "pkb": "1:5:-3.33;1:14:9.23;1:16:-4.88",
        "smiles": "COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tranylcypromine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tranylcypromine",
            "KEGG: C07155"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 52.61,
        "deltagerr": 1.82,
        "formula": "C9H12N",
        "id": "cpd04413",
        "inchikey": "AELCINSCMGFISI-YGPZHTELSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Tranylcypromine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:9.62",
        "smiles": "[NH3+][C@@H]1CC1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trazodone",
        "abstract_compound": null,
        "aliases": [
            "Name: Trazodone",
            "KEGG: C07156"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 122.72,
        "deltagerr": 3.16,
        "formula": "C19H23ClN5O",
        "id": "cpd04414",
        "inchikey": "PHLBKPHSAVXXEF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Trazodone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-0.28;1:14:7.09;1:19:-2.56",
        "smiles": "O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate; 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid; 2-oxo-delta3-4,5,5-trimethylcyclopentenylacetate; [(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetate; [(1R)-4,5,5-trimethyl-2-oxocyclopent-3-enyl]acetate",
            "KEGG: C07159; C20271",
            "MetaCyc: CPD-866",
            "RiceCyc: CPD-866",
            "SorghumCyc: CPD-866"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 24.36,
        "deltagerr": 1.61,
        "formula": "C10H13O3",
        "id": "cpd04415",
        "inchikey": "UJJNLVMCZZZXFW-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.57",
        "pkb": "1:9:-4.84",
        "smiles": "CC1=CC(=O)[C@H](CC(=O)[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A; 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA; 2-oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA; [(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA; [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA; [(1R)-4,5,5-trimethyl-2-oxocyclopent-3-enyl]acetyl-CoA",
            "KEGG: C07160",
            "MetaCyc: CPD-867",
            "RiceCyc: CPD-867"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -361.82,
        "deltagerr": 2.66,
        "formula": "C31H44N7O18P3S",
        "id": "cpd04416",
        "inchikey": "QRPFCCJPSQOMPY-WNZSEHGDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 928.0,
        "name": "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methadone",
        "abstract_compound": null,
        "aliases": [
            "Name: Methadone",
            "AlgaGEM: S_Methadone_c",
            "KEGG: C07163"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 51.14,
        "deltagerr": 2.04,
        "formula": "C21H28NO",
        "id": "cpd04417",
        "inchikey": "USSIQXCVUWKGNF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Methadone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.79",
        "pkb": "1:18:9.12;1:21:-7.77",
        "smiles": "CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methamphetamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-N-methyl-1-phenylpropan-2-amine; D-N-methylamphetamine; D-deoxyephedrine; Methamphetamine; methamphetamine",
            "KEGG: C07164",
            "MetaCyc: CPD-20960"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 191.94,
        "deltagerr": 1.25,
        "formula": "C10H16N",
        "id": "cpd04418",
        "inchikey": "MYWUZJCMWCOHBA-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Methamphetamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:10.21",
        "smiles": "C[NH2+][C@@H](C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triclofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Triclofos",
            "KEGG: C07165"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.86,
        "deltagerr": 0.68,
        "formula": "C2H2Cl3O4P",
        "id": "cpd04419",
        "inchikey": "YYQRGCZGSFRBAM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Triclofos",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.17;1:6:6.20",
        "pkb": "",
        "smiles": "O=P([O-])([O-])OCC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trientine",
        "abstract_compound": null,
        "aliases": [
            "Name: Trientine; Triethylenetetramine",
            "KEGG: C07166"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 204.7,
        "deltagerr": 1.75,
        "formula": "C6H21N4",
        "id": "cpd04420",
        "inchikey": "VILCJCGEZXAXTO-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Trientine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:6.80;1:4:4.05;1:9:9.77;1:10:9.16",
        "smiles": "[NH3+]CCNCC[NH2+]CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trifluoperazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine; TFP; Trifluoperazine; trifluoperazine",
            "CornCyc: CPD-7051",
            "KEGG: C07168",
            "MetaCyc: CPD-4506; CPD-7051",
            "PlantCyc: CPD-7051"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25F3N3S",
        "id": "cpd04421",
        "inchikey": "ZEWQUBUPAILYHI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd24700",
        "mass": 407.0,
        "name": "Trifluoperazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-5.56;1:18:2.20;1:23:7.99",
        "smiles": "C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trihexyphenidyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Trihexyphenidyl",
            "KEGG: C07171"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 329.65,
        "deltagerr": 3.18,
        "formula": "C20H32NO",
        "id": "cpd04422",
        "inchikey": "HWHLPVGTWGOCJO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Trihexyphenidyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.84",
        "pkb": "1:16:9.32;1:22:-3.31",
        "smiles": "OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alimemazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alimemazine; Methylpromazine; Trimeprazine",
            "KEGG: C07172"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.21,
        "deltagerr": 3.1,
        "formula": "C18H23N2S",
        "id": "cpd04423",
        "inchikey": "ZZHLYYDVIOPZBE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Alimemazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-4.29;1:19:9.42",
        "smiles": "CC(CN1c2ccccc2Sc2ccccc21)C[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethaphan",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimethaphan",
            "KEGG: C07174"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H25N2OS",
        "id": "cpd04424",
        "inchikey": "CHQOEHPMXSHGCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Trimethaphan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-1.99",
        "smiles": "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methdilazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methdilazine",
            "KEGG: C07175"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 305.58,
        "deltagerr": 3.51,
        "formula": "C18H21N2S",
        "id": "cpd04425",
        "inchikey": "HTMIBDQKFHUPSX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Methdilazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.34;1:18:8.81",
        "smiles": "C[NH+]1CCC(CN2c3ccccc3Sc3ccccc32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimocillin; Metacillin; Methicillin; Methicillinum; Methycillin; methicillin",
            "KEGG: C07177",
            "MetaCyc: CPD-9220"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.74,
        "deltagerr": 2.27,
        "formula": "C17H19N2O6S",
        "id": "cpd04426",
        "inchikey": "RJQXTJLFIWVMTO-TYNCELHUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Methicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.53;1:11:2.96;1:13:13.33",
        "pkb": "1:15:-7.12;1:16:-2.12;1:23:-5.45;1:25:-6.08",
        "smiles": "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethobenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimethobenzamide",
            "KEGG: C07178"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -53.16,
        "deltagerr": 3.02,
        "formula": "C21H29N2O5",
        "id": "cpd04427",
        "inchikey": "FEZBIKUBAYAZIU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "Trimethobenzamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.36",
        "pkb": "1:8:-1.10;1:10:-4.65;1:11:-5.79;1:13:-5.22;1:22:-7.19;1:25:8.77",
        "smiles": "COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tripelennamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tripelennamine",
            "KEGG: C07180"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 116.82,
        "deltagerr": 2.31,
        "formula": "C16H22N3",
        "id": "cpd04428",
        "inchikey": "UFLGIAIHIAPJJC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Tripelennamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:5.32;1:17:8.76",
        "smiles": "C[NH+](C)CCN(Cc1ccccc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trometamol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-(hydroxymethyl)-1,3-propanediol; Trometamol; Tromethamine; tris; tris hydrochloride; tris(hydroxymethyl)amino methane",
            "AraCyc: TRIS",
            "CornCyc: TRIS",
            "EcoCyc: TRIS",
            "KEGG: C07182",
            "MetaCyc: TRIS"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -0.55,
        "deltagerr": 1.05,
        "formula": "C4H12NO3",
        "id": "cpd04429",
        "inchikey": "LENZDBCJOHFCAS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Trometamol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.16;1:7:14.74;1:8:15.31",
        "pkb": "1:5:8.95;1:6:-2.96;1:7:-2.96;1:8:-2.96",
        "smiles": "[NH3+]C(CO)(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BW 256U87",
        "abstract_compound": null,
        "aliases": [
            "Name: BW 256U87; Valacyclovir; Valacyclovir hydrochloride",
            "KEGG: C07184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.71,
        "deltagerr": 2.54,
        "formula": "C13H21ClN6O4",
        "id": "cpd04430",
        "inchikey": "ZCDDBUOENGJMLV-QRPNPIFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "BW 256U87",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00;2:8:10.16",
        "pkb": "2:4:0.56;2:6:-2.62;2:11:-5.65;2:13:-4.77;2:22:-7.53;2:23:7.48",
        "smiles": "CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Venlafaxine",
        "abstract_compound": null,
        "aliases": [
            "Name: Venlafaxine",
            "KEGG: C07187"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 3.24,
        "deltagerr": 2.03,
        "formula": "C17H28NO2",
        "id": "cpd04431",
        "inchikey": "PNVNVHUZROJLTJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Venlafaxine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.42",
        "pkb": "1:14:-4.99;1:17:-3.05;1:18:8.91",
        "smiles": "COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Verapamil",
        "abstract_compound": null,
        "aliases": [
            "Name: Verapamil",
            "KEGG: C07188"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -1.77,
        "deltagerr": 5.78,
        "formula": "C27H39N2O4",
        "id": "cpd04432",
        "inchikey": "SGTNSNPWRIOYBX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "Verapamil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-4.85;1:15:9.68;1:16:-4.38;1:28:-5.26;1:29:-5.73",
        "smiles": "COc1ccc(CC[NH+](C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyacetophenone; omega-Hydroxyacetophenone",
            "KEGG: C07189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.66,
        "deltagerr": 0.62,
        "formula": "C8H8O2",
        "id": "cpd04433",
        "inchikey": "ZWVHTXAYIKBMEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "2-Hydroxyacetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.79",
        "pkb": "1:9:-3.33;1:10:-7.92",
        "smiles": "O=C(CO)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levomepromazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Levomepromazine; Methotrimeprazine",
            "KEGG: C07192"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 77.38,
        "deltagerr": 3.1,
        "formula": "C19H25N2OS",
        "id": "cpd04434",
        "inchikey": "VRQVVMDWGGWHTJ-CQSZACIVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Levomepromazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-7.40;1:19:9.42;1:22:-4.67",
        "smiles": "COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyldopa",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyldopa; Methyldopa anhydrous; alpha-methyl-L-dopa; alpha-methyldopa",
            "KEGG: C07194",
            "MetaCyc: ALPHA-METHYLDOPA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.61,
        "deltagerr": 1.38,
        "formula": "C10H13NO4",
        "id": "cpd04435",
        "inchikey": "CJCSPKMFHVPWAR-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Methyldopa",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.73;1:14:9.14;1:15:12.74",
        "pkb": "1:5:9.85;1:14:-6.30;1:15:-6.29",
        "smiles": "C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vidarabine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(6-amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol; 9--D-arabinofuranosyl-9H-purin-6-amine; 9-beta-D-Arabino furanosyl adenine monohydrate; 9-beta-D-arabinofuranosyladenine; Spongoadenosine; Vidarabine; adenine arabinoside",
            "EcoCyc: CPD-13918",
            "KEGG: C07195",
            "MetaCyc: CPD-13918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.41,
        "deltagerr": 0.63,
        "formula": "C10H13N5O4",
        "id": "cpd04436",
        "inchikey": "OIRDTQYFTABQOQ-UHTZMRCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Vidarabine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:16:18.54;1:18:13.89;1:19:14.78;2:1:15.70",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.05;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67;1:19:-2.98;2:1:-1.80",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylphenidate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylphenidate",
            "KEGG: C07196"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 163.04,
        "deltagerr": 2.26,
        "formula": "C14H20NO2",
        "id": "cpd04437",
        "inchikey": "DUGOZIWVEXMGBE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Methylphenidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:9.09;1:10:-7.60",
        "smiles": "COC(=O)C(c1ccccc1)C1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyltestosterone",
            "KEGG: C07198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.31,
        "deltagerr": 6.89,
        "formula": "C20H30O2",
        "id": "cpd04438",
        "inchikey": "GCKMFJBGXUYNAG-HLXURNFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52",
        "pkb": "1:20:-0.53;1:22:-4.82",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methysergide",
        "abstract_compound": null,
        "aliases": [
            "Name: Methysergide",
            "KEGG: C07199"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N3O2",
        "id": "cpd04439",
        "inchikey": "KPJZHOPZRAFDTN-ZRGWGRIASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Methysergide",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.99;1:26:15.00",
        "pkb": "1:15:7.83;1:21:-1.36;1:26:-2.75",
        "smiles": "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinblastine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinblastine; vinblastine; vincaleukoblastine",
            "KEGG: C07201",
            "MetaCyc: CPD-7858",
            "PlantCyc: CPD-7858"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H60N4O9",
        "id": "cpd04440",
        "inchikey": "JXLYSJRDGCGARV-XQKSVPLYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 811.0,
        "name": "Vinblastine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.32;1:24:14.41;1:42:10.87",
        "pkb": "1:18:8.26;1:24:-3.06;1:32:8.86;1:34:-1.59;1:42:-4.61;1:52:-6.87;1:58:-7.47",
        "smiles": "CC[C@]1(O)C[C@H]2C[N@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metoprolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Metoprolol",
            "KEGG: C07202"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 184.23,
        "deltagerr": 1.59,
        "formula": "C15H26NO3",
        "id": "cpd04441",
        "inchikey": "IUBSYMUCCVWXPE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Metoprolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.09",
        "pkb": "1:4:-5.24;1:12:-3.20;1:14:9.67;1:15:-4.07",
        "smiles": "COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vincristine",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-Oxovincaleukoblastine; Vincristine; vincristine",
            "KEGG: C07204",
            "MetaCyc: CPD-19894"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H58N4O10",
        "id": "cpd04442",
        "inchikey": "OGWKCGZFUXNPDA-XQKSVPLYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 825.0,
        "name": "Vincristine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.85;1:38:16.32;1:57:14.41",
        "pkb": "1:7:8.02;1:18:-4.62;1:30:-5.28;1:35:-7.06;1:51:8.66;1:57:-3.06;1:60:-2.87",
        "smiles": "CC[C@]1(O)C[C@H]2C[N@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metyrapone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-1,2-dipyridin-3-yl-propan-1-one; Metyrapone; metopirone; metyrapone",
            "KEGG: C07205",
            "MetaCyc: CPD-7023",
            "PlantCyc: CPD-7023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 193.01,
        "deltagerr": 1.83,
        "formula": "C14H14N2O",
        "id": "cpd04443",
        "inchikey": "FJLBFSROUSIWMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Metyrapone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:3.73;1:10:-8.68;1:14:4.87",
        "smiles": "CC(C)(C(=O)c1cccnc1)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zafirlukast",
        "abstract_compound": null,
        "aliases": [
            "Name: Zafirlukast",
            "KEGG: C07206"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H32N3O6S",
        "id": "cpd04444",
        "inchikey": "GOJSEVVBJXEYSR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "Zafirlukast",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:12.93;1:28:4.29",
        "pkb": "1:13:-1.08;1:18:-4.84;1:29:-9.82",
        "smiles": "COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zalcitabine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Dideoxycytidine; Zalcitabine",
            "KEGG: C07207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.07,
        "deltagerr": 1.18,
        "formula": "C9H13N3O3",
        "id": "cpd04445",
        "inchikey": "WREGKURFCTUGRC-POYBYMJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Zalcitabine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:19.22;1:15:14.67",
        "pkb": "1:3:-4.78;1:8:4.48;1:15:-2.94",
        "smiles": "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-xyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dimethylbenzene; 1,3-Xylene; 1,3-dimethylbenzene; m-Xylene; m-xylene; meta-xylene; xylol",
            "BiGG: m_xyl",
            "KEGG: C07208",
            "MetaCyc: META-XYLENE",
            "iJN746: m-xyl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.74,
        "deltagerr": 0.73,
        "formula": "C8H10",
        "id": "cpd04446",
        "inchikey": "IVSZLXZYQVIEFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "m-Xylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mbzald",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbenzaldehyde; 3-methylbenzaldehyde; 3-tolualdehyde; 3-tolylaldehyde; m-Tolualdehyde; m-methylbenzaldehyde; m-tolyl aldehyde; m-tolylaldehyde",
            "BiGG: 3mbzald",
            "BrachyCyc: CPD-8774",
            "EcoCyc: CPD-8774",
            "KEGG: C07209",
            "MetaCyc: CPD-8774"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.96,
        "deltagerr": 0.7,
        "formula": "C8H8O",
        "id": "cpd04447",
        "inchikey": "OVWYEQOVUDKZNU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "m-Tolualdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.11",
        "smiles": "Cc1cccc(C=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AZT",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Azido-3'-deoxythymidine; 3'-azido-3'-deoxythymidine; AZT; Azidothymidine; Zidovudine; azidothymidine; zidovudine; zidovudinum",
            "KEGG: C07210",
            "MetaCyc: CPD-15110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N5O4",
        "id": "cpd04448",
        "inchikey": "HBOMLICNUCNMMY-XLPZGREQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "AZT",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.96;1:16:14.63",
        "pkb": "1:4:-4.19;1:16:-2.98;1:17:-4.95",
        "smiles": "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-tol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylbenzoate; 3-toluate; 3-toluenecarboxylate; beta-Bethylbenzoic acid; m-Methylbenzoate; m-Toluic Acid; m-Toluylic acid; m-methylbenzoate; m-toluate; m-toluic acid",
            "BiGG: m_tol",
            "KEGG: C07211",
            "MetaCyc: CPD-8775",
            "iJN746: m-tol"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.49,
        "deltagerr": 0.65,
        "formula": "C8H7O2",
        "id": "cpd04449",
        "inchikey": "GPSDUZXPYCFOSQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "m-toluate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.08",
        "pkb": "",
        "smiles": "Cc1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Xylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dimethylbenzene; o-Dimethylbenzene; o-Methyltoluene; o-Xylene; o-xylene; ortho-xylene",
            "KEGG: C07212",
            "MetaCyc: CPD-1421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.74,
        "deltagerr": 0.73,
        "formula": "C8H10",
        "id": "cpd04450",
        "inchikey": "CTQNGGLPUBDAKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "o-Xylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylbenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylbenzyl alcohol",
            "KEGG: C07213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.33,
        "deltagerr": 0.67,
        "formula": "C8H10O",
        "id": "cpd04451",
        "inchikey": "XPNGNIFUDRPBFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "2-Methylbenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.04",
        "pkb": "1:8:-2.78",
        "smiles": "Cc1ccccc1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Tolualdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Formyltoluene; 2-Methylbenzaldehyde; o-Tolualdehyde; o-Toluic aldehyde",
            "KEGG: C07214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.96,
        "deltagerr": 0.7,
        "formula": "C8H8O",
        "id": "cpd04452",
        "inchikey": "BTFQKIATRPGRBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "o-Tolualdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.12",
        "smiles": "Cc1ccccc1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Toluate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylbenzoic acid; 2-methylbenzoate; 2-toluate; o-Methylbenzoate; o-Toluate; o-Toluic Acid; o-methylbenzoate; o-toluate",
            "KEGG: C07215",
            "MetaCyc: CPD-10574"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.49,
        "deltagerr": 0.65,
        "formula": "C8H7O2",
        "id": "cpd04453",
        "inchikey": "ZWLPBLYKEWSWPD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "o-Toluate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.96",
        "pkb": "",
        "smiles": "Cc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mbzalc",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbenzyl alcohol; 3-methyl-benzenemethanol; 3-methylbenzyl alcohol; 3-methylbenzylalcohol; m-methylbenzyl alcohol; m-tolyl carbinol",
            "BiGG: 3mbzalc",
            "BrachyCyc: 3-METHYLBENZYL-ALCOHOL",
            "KEGG: C07216",
            "MetaCyc: 3-METHYLBENZYL-ALCOHOL",
            "iJN746: 3mbzalc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.33,
        "deltagerr": 0.67,
        "formula": "C8H10O",
        "id": "cpd04454",
        "inchikey": "JJCKHVUTVOPLBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "3-methylbenzylalcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.05",
        "pkb": "1:7:-2.78",
        "smiles": "Cc1cccc(CO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "311C90",
        "abstract_compound": null,
        "aliases": [
            "Name: 311C90; Zolmitriptan",
            "KEGG: C07218"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 1.63,
        "deltagerr": 2.36,
        "formula": "C16H22N3O2",
        "id": "cpd04455",
        "inchikey": "ULSDMUVEXKOYBU-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "311C90",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.15;1:17:13.00",
        "pkb": "1:13:9.55",
        "smiles": "C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zolpidem",
        "abstract_compound": null,
        "aliases": [
            "Name: Zolpidem",
            "KEGG: C07219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.19,
        "deltagerr": 2.67,
        "formula": "C19H21N3O",
        "id": "cpd04456",
        "inchikey": "ZAFYATHCZYHLPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Zolpidem",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:5.39;1:15:-3.08",
        "smiles": "Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mexiletine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mexiletine",
            "KEGG: C07220"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 158.57,
        "deltagerr": 1.18,
        "formula": "C11H18NO",
        "id": "cpd04457",
        "inchikey": "VLPIATFUUWWMKC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Mexiletine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-6.49;1:13:9.52",
        "smiles": "Cc1cccc(C)c1OCC(C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mezlin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mezlin; Mezlocillin; mezlocillin",
            "KEGG: C07221",
            "MetaCyc: CPD-21142"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24N5O8S2",
        "id": "cpd04458",
        "inchikey": "YPBATNHYBCGSSN-VWPFQQQWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "Mezlin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.49;1:13:11.39;1:24:12.41",
        "pkb": "1:15:-7.04;1:16:-5.94;1:27:-9.42",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mibefradil",
        "abstract_compound": null,
        "aliases": [
            "Name: Mibefradil",
            "KEGG: C07222"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -18.79,
        "deltagerr": 3.48,
        "formula": "C29H39FN3O3",
        "id": "cpd04459",
        "inchikey": "HBNPJJILLOYFJU-VMPREFPWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Mibefradil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:12.54",
        "pkb": "1:15:9.82;1:17:-7.51;1:22:-4.17;1:30:5.85",
        "smiles": "COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Milrinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Milrinone",
            "KEGG: C07224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.76,
        "deltagerr": 5.49,
        "formula": "C12H9N3O",
        "id": "cpd04460",
        "inchikey": "PZRHRDRVRGEVNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Milrinone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:7.54",
        "pkb": "1:14:4.82;1:15:-5.56",
        "smiles": "Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Minocycline",
        "abstract_compound": null,
        "aliases": [
            "Name: Minocycline",
            "BiGG: mincyc",
            "KEGG: C07225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.45,
        "deltagerr": 4.61,
        "formula": "C23H27N3O7",
        "id": "cpd04461",
        "inchikey": "DYKFCLLONBREIL-KVUCHLLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "Minocycline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.08;1:12:7.66;1:15:3.24;1:24:15.77;1:31:9.95",
        "pkb": "1:7:-4.32;1:9:8.83;1:12:-6.00;1:15:-6.47;1:25:-1.70;1:29:5.06;1:31:-6.66",
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LY 139481",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1- piperidinyl)ethoxy)phenyl)methanone; LY 139481; Raloxifene; keoxifene; methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4- (2-(1-piperidinyl)ethoxy)phenyl)-; raloxifene",
            "KEGG: C07228",
            "MetaCyc: CPD-4523"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.23,
        "deltagerr": 3.15,
        "formula": "C28H28NO4S",
        "id": "cpd04462",
        "inchikey": "GZUITABIAKMVPG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "LY 139481",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:9.00;1:34:9.59",
        "pkb": "1:9:-7.90;1:10:-7.17;1:13:8.42;1:33:-5.91;1:34:-5.52",
        "smiles": "O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Molindone",
        "abstract_compound": null,
        "aliases": [
            "Name: Molindone",
            "KEGG: C07230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 247.02,
        "deltagerr": 2.12,
        "formula": "C16H24N2O2",
        "id": "cpd04463",
        "inchikey": "KLPWJLBORRMFGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Molindone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.43;1:9:16.62",
        "pkb": "1:10:-8.66;1:15:6.65;1:20:-8.05",
        "smiles": "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Latamoxef",
        "abstract_compound": null,
        "aliases": [
            "Name: Latamoxef; Moxalactam",
            "KEGG: C07231"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -196.45,
        "deltagerr": 3.1,
        "formula": "C20H18N6O9S",
        "id": "cpd04464",
        "inchikey": "JWCSIUVGFCSJCK-CAVRMKNVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Latamoxef",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.79;1:12:3.53;1:19:2.81;1:36:9.46",
        "pkb": "1:23:-4.69;1:24:-4.08;1:25:-1.67;1:36:-5.96",
        "smiles": "CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifabutin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifabutin",
            "KEGG: C07235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.68,
        "deltagerr": 5.69,
        "formula": "C46H62N4O11",
        "id": "cpd04465",
        "inchikey": "ATEBXHFBFRCZMA-HXPPAXGBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "Rifabutin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.96;1:14:14.27;1:17:12.63;1:32:6.93",
        "pkb": "1:3:-2.99;1:14:-3.00;1:16:-4.56;1:32:-6.37;1:37:3.48;1:42:9.03;1:50:-3.95",
        "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C2=NC3(CC[NH+](CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)C1C)C4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rimantadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rimantadine",
            "KEGG: C07236"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22N",
        "id": "cpd04466",
        "inchikey": "UBCHPRBFMUDMNC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Rimantadine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:10.14",
        "smiles": "CC([NH3+])C12CC3CC(CC(C3)C1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ritodrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ritodrine",
            "KEGG: C07239"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.31,
        "deltagerr": 1.68,
        "formula": "C17H22NO3",
        "id": "cpd04467",
        "inchikey": "IOVGROKTTNBUGK-SJCJKPOMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Ritodrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.03;1:13:9.15;1:21:10.48",
        "pkb": "1:6:-3.28;1:9:9.81;1:13:-5.96;1:21:-5.45",
        "smiles": "C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ritonavir",
        "abstract_compound": null,
        "aliases": [
            "Name: Ritonavir; ritonavir",
            "KEGG: C07240",
            "MetaCyc: CPD-20506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.01,
        "deltagerr": 3.92,
        "formula": "C37H48N6O5S2",
        "id": "cpd04468",
        "inchikey": "NCDNCNXCDXHOMX-XGKFQTDJSA-N",
        "is_cofactor": 0,
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        "abbreviation": "Nelfinavir",
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        "abbreviation": "Neostigmine",
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        "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1",
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        "abbreviation": "Simethicone",
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        "abbreviation": "Nifedipine",
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        "smiles": "N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O",
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        "abbreviation": "Nizatidine",
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        "abbreviation": "Limonene oxide",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd04490",
        "inchikey": "CCEFMUBVSUDRLG-XNWIYYODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Limonene oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-4.22",
        "smiles": "C=C(C)[C@@H]1CCC2(C)OC2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maleimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Pyrroledione; 2,5-pyrroledione; Maleimide; maleimide",
            "KEGG: C07272",
            "MetaCyc: MALEIMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.85,
        "deltagerr": 1.55,
        "formula": "C4H3NO2",
        "id": "cpd04491",
        "inchikey": "PEEHTFAAVSWFBL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 97.0,
        "name": "Maleimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:10.04",
        "pkb": "1:4:-4.88",
        "smiles": "O=C1C=CC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butanimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diketopyrrolidine; 2,5-Pyrrolidinedione; Butanimide; Succinimide; succimide",
            "KEGG: C07273",
            "MetaCyc: SUCCIMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.73,
        "deltagerr": 1.16,
        "formula": "C4H5NO2",
        "id": "cpd04492",
        "inchikey": "KZNICNPSHKQLFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.0,
        "name": "Butanimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:9.90",
        "pkb": "1:4:-7.23",
        "smiles": "O=C1CCC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nortriptyline",
        "abstract_compound": null,
        "aliases": [
            "Name: Nortriptyline",
            "KEGG: C07274"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 305.41,
        "deltagerr": 3.57,
        "formula": "C19H22N",
        "id": "cpd04493",
        "inchikey": "PHVGLTMQBUFIQQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Nortriptyline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:10.47",
        "smiles": "C[NH2+]CCC=C1c2ccccc2CCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutarimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diketopiperidine; Glutarimide; Piperidine-2,6-dione; glutarimide",
            "KEGG: C07275",
            "MetaCyc: GLUTARIMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.07,
        "deltagerr": 1.18,
        "formula": "C5H7NO2",
        "id": "cpd04494",
        "inchikey": "KNCYXPMJDCCGSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "Glutarimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.81",
        "pkb": "1:5:-6.58",
        "smiles": "O=C1CCCC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Limonene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R,4S)-menth-8-ene-1,2-diol; (1S,2S,4R)-Limonene-1,2-diol; (1S,2S,4R)-Menth-8-ene-1,2-diol; (1S,2S,4R)-limonene-1,2-diol; Limonene-1,2-diol",
            "KEGG: C07276",
            "MetaCyc: CPD-8222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.34,
        "deltagerr": 1.13,
        "formula": "C10H18O2",
        "id": "cpd04495",
        "inchikey": "WKZWTZTZWGWEGE-UTLUCORTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Limonene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.14;1:12:13.73",
        "pkb": "1:5:-3.21;1:12:-3.24",
        "smiles": "C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-D-fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-D-fucose; dTDP-alpha-D-fucopyranose",
            "KEGG: C07277",
            "MetaCyc: DTDP-D-FUCOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -440.81,
        "deltagerr": 1.32,
        "formula": "C16H24N2O15P2",
        "id": "cpd04496",
        "inchikey": "ZOSQFDVXNQFKBY-FQLHZTMTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-D-fucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.73;1:30:12.22;1:33:14.83;1:35:13.21",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.96;1:33:-3.68;1:35:-3.61",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-16184; beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine; beta-D-Galactosyl-(1->3)-N-acetyl-D-galactosamine",
            "KEGG: C07278",
            "MetaCyc: CPD-16184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.75,
        "deltagerr": 0.75,
        "formula": "C14H25NO11",
        "id": "cpd04497",
        "inchikey": "HMQPEDMEOBLSQB-UITYFYQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.77;1:9:13.18;1:11:11.49;1:20:12.21;1:21:14.73;1:24:14.29;1:25:13.60;1:26:15.20",
        "pkb": "1:9:-3.64;1:11:-4.23;1:20:-3.95;1:21:-2.98;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminoethylarsonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoethylarsonate; 2-Aminoethylarsonic acid",
            "KEGG: C07279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H8AsNO3",
        "id": "cpd04498",
        "inchikey": "BWJNQNUSFBJWOA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "2-Aminoethylarsonate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:8.28;1:7:3.85",
        "pkb": "1:3:9.60",
        "smiles": "[NH3+]CC[As](=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Thioxo-4-thiazolidinone; Rhodanine",
            "KEGG: C07280"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2NOS2",
        "id": "cpd04499",
        "inchikey": "KIWUVOGUEXMXSV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Rhodanine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:6.79;1:3:15.22",
        "pkb": "1:4:-8.92",
        "smiles": "O=C1CSC(=S)[N-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arabino-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: Arabino-galactose",
            "KEGG: C07285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.08,
        "deltagerr": 0.56,
        "formula": "C11H20O10",
        "id": "cpd04500",
        "inchikey": "CKIPPJHUIHDREQ-TUJAQXOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Arabino-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.83;1:9:13.29;1:14:11.26;1:16:12.19;1:18:15.08;1:20:14.51;1:21:13.74",
        "pkb": "1:7:-3.66;1:9:-3.95;1:11:-4.35;1:14:-4.39;1:16:-3.95;1:18:-2.98;1:20:-3.67;1:21:-3.53",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulcatone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methyl-5-hepten-2-one; 6-Methylhept-5-en-2-one; 6-methyl-5-hepten-2-one; 6-methylhept-5-en-2-one; 6-methylheptan-5-ene-2-one; MHO; Methylheptenone; Sulcatone; methylheptenone; sulcatone",
            "AraCyc: CPD-7969",
            "CornCyc: CPD-7969",
            "KEGG: C07287",
            "MetaCyc: CPD-7969",
            "PlantCyc: CPD-7969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.51,
        "deltagerr": 0.77,
        "formula": "C8H14O",
        "id": "cpd04501",
        "inchikey": "UHEPJGULSIKKTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Sulcatone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:19.60",
        "pkb": "1:8:-7.28",
        "smiles": "CC(=O)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulcatol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methyl-5-hepten-2-ol; 6-Methylhept-5-en-2-ol; Sulcatol; sulcatol",
            "KEGG: C07288",
            "MetaCyc: CPD-8169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.33,
        "deltagerr": 0.72,
        "formula": "C8H16O",
        "id": "cpd04502",
        "inchikey": "OHEFFKYYKJVVOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Sulcatol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.80",
        "pkb": "1:9:-1.57",
        "smiles": "CC(C)=CCCC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crepenynate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-Octadec-9-en-12-ynoate; (9Z)-octadec-9-en-12-ynoate; (Z)-9-Octadecen-12-ynoic acid; (Z)-9-octadecen-12-ynoic acid; Crepenynate; Crepenynic acid; crepenynate; crepenynic acid",
            "KEGG: C07289",
            "MetaCyc: CREPENYNATE",
            "PlantCyc: CREPENYNATE",
            "PoplarCyc: CREPENYNATE",
            "RiceCyc: CREPENYNATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 41.49,
        "deltagerr": 4.79,
        "formula": "C18H29O2",
        "id": "cpd04503",
        "inchikey": "SAOSKFBYQJLQOS-KTKRTIGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Crepenynate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:4.99",
        "pkb": "",
        "smiles": "CCCCCC#CC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-O-Methylluteone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one; 7-O-Methylluteone; 7-O-methylluteone",
            "KEGG: C07290",
            "MetaCyc: 7-O-METHYLLUTEONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.03,
        "deltagerr": 2.74,
        "formula": "C21H20O6",
        "id": "cpd04504",
        "inchikey": "AZPLXDBZIQMMMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "7-O-Methylluteone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.13;1:21:8.54;1:27:9.93",
        "pkb": "1:6:-5.49;1:8:-8.37;1:10:-6.48;1:15:-4.75;1:21:-5.82;1:27:-5.69",
        "smiles": "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylarsonate",
        "abstract_compound": null,
        "aliases": [
            "Name: MAA; MMAV; Methylarsonate; Methylarsonic acid; methylarsonate",
            "KEGG: C07294",
            "MetaCyc: METHYLARSONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH4AsO3",
        "id": "cpd04505",
        "inchikey": "QYPPRTNMGCREIM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Methylarsonate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:8.58;1:4:4.20",
        "pkb": "",
        "smiles": "C[As](=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylarsonite",
        "abstract_compound": null,
        "aliases": [
            "Name: MMAIII; Methanearsonous acid; Methylarsonite; methylarsonite; methylarsonous acid",
            "KEGG: C07295",
            "MetaCyc: METHYLARSONITE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH5AsO2",
        "id": "cpd04506",
        "inchikey": "OXBIRPQQKCQWGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Methylarsonite",
        "notes": [
            "GC"
        ],
        "pka": "1:3:8.65;1:4:14.75",
        "pkb": "1:3:-5.45;1:4:-5.45",
        "smiles": "C[As](O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8,12-Trimethyltridecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8,12-Trimethyltridecanoyl-CoA; 4,8,12-trimethyltridecanoyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(4,8,12- trimethyltridecanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl] propoxy]-phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran- 3-yl]oxyphosphonic acid",
            "KEGG: C07296",
            "MetaCyc: 4812-TRIMETHYLTRIDECANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -144.43,
        "deltagerr": 2.49,
        "formula": "C37H62N7O17P3S",
        "id": "cpd04507",
        "inchikey": "ZYUOZFCHODHLHG-LEJRVOBCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1002.0,
        "name": "4,8,12-Trimethyltridecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxopristanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxopristanoyl-CoA; 3-oxopristanoyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(2,6,10,14-tetramethyl-3-oxo- pentadecanoyl)sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid",
            "KEGG: C07297",
            "MetaCyc: 3-OXOPRISTANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -129.59,
        "deltagerr": 2.7,
        "formula": "C40H66N7O18P3S",
        "id": "cpd04508",
        "inchikey": "NQFYRDGBRBDQQG-SVFBWJQPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1058.0,
        "name": "3-Oxopristanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.80;1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Mandelamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Mandelamide; (R)-mandelamide",
            "KEGG: C07301",
            "MetaCyc: R-MANDELAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.07,
        "deltagerr": 0.74,
        "formula": "C8H9NO2",
        "id": "cpd04509",
        "inchikey": "MAGPZHKLEZXLNU-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "(R)-Mandelamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.47;1:9:16.44",
        "pkb": "1:6:-3.90;1:10:-7.90",
        "smiles": "NC(=O)[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA",
            "KEGG: C07302"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -459.57,
        "deltagerr": 2.19,
        "formula": "C31H42N7O20P3S",
        "id": "cpd04510",
        "inchikey": "QSLKARMQBYYEDQ-SOHGBHMBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 958.0,
        "name": "3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:60:9.80",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:60:-5.11",
        "smiles": "COc1ccc(C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-HYDROXY-ETCETERA-HYDROXYPROPIONYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA; 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA; 4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA; 4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA; 4-hydroxy-3-methoxyphenyl-3-hydroxypropionyl-CoA; 4-hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA; 4-hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA",
            "KEGG: C07303",
            "MetaCyc: CPD-11881",
            "PlantCyc: CPD-11881"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -459.56,
        "deltagerr": 2.19,
        "formula": "C31H42N7O20P3S",
        "id": "cpd04511",
        "inchikey": "SDNPOBCYTJKZSD-XWQDBIPASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 958.0,
        "name": "4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:61:9.91",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:61:-5.10",
        "smiles": "COc1cc(C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetylisoipecoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-deacetylisoipecoside; Deacetylisoipecoside; N-deacetylisoipecoside; deacetylisoipecoside",
            "KEGG: C07304",
            "MetaCyc: DEACETYLISOIPECOSIDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 5.91,
        "deltagerr": 2.93,
        "formula": "C25H34NO11",
        "id": "cpd04512",
        "inchikey": "MTAVTRZTGFLKSC-ONGZBVEHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "Deacetylisoipecoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.11;1:12:9.58;1:32:12.77;1:35:14.42;1:36:13.34;1:37:15.03",
        "pkb": "1:3:8.66;1:11:-6.27;1:12:-6.29;1:27:-4.39;1:32:-3.95;1:35:-3.68;1:36:-3.65;1:37:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octreotide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide; Octreotide",
            "KEGG: C07306"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -176.16,
        "deltagerr": 5.64,
        "formula": "C49H68N10O10S2",
        "id": "cpd04513",
        "inchikey": "DEQANNDTNATYII-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1020.0,
        "name": "Octreotide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.10;1:17:11.80;1:23:12.72;1:30:13.26;1:34:12.39;1:38:11.40",
        "pkb": "1:53:7.71;1:65:10.17",
        "smiles": "CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C([NH3+])Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCC[NH3+])C(=O)NC(C(C)O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetylipecoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-deacetylipecoside; Deacetylipecoside; N-deacetylipecoside; deacetylipecoside",
            "KEGG: C07307",
            "MetaCyc: DEACETYLIPECOSIDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 5.91,
        "deltagerr": 2.93,
        "formula": "C25H34NO11",
        "id": "cpd04514",
        "inchikey": "MTAVTRZTGFLKSC-MDXCLUIBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "Deacetylipecoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.11;1:12:9.58;1:32:12.77;1:35:14.42;1:36:13.34;1:37:15.03",
        "pkb": "1:3:8.66;1:11:-6.27;1:12:-6.29;1:27:-4.39;1:32:-3.95;1:35:-3.68;1:36:-3.65;1:37:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sotalol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sotalol",
            "KEGG: C07309"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21N2O3S",
        "id": "cpd04515",
        "inchikey": "ZBMZVLHSJCTVON-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Sotalol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:14.10;1:12:10.07",
        "pkb": "1:6:-3.17;1:9:9.43",
        "smiles": "CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spironolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Spironolactone",
            "KEGG: C07310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.78,
        "deltagerr": 9.78,
        "formula": "C24H32O4S",
        "id": "cpd04516",
        "inchikey": "LXMSZDCAJNLERA-ZHYRCANASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Spironolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:17.89",
        "pkb": "1:14:-7.10;1:27:-6.09;1:29:-4.88",
        "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stanozolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Androstanazole; Stanozolol",
            "KEGG: C07311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.04,
        "deltagerr": 7.39,
        "formula": "C21H32N2O",
        "id": "cpd04517",
        "inchikey": "LKAJKIOFIWVMDJ-IYRCEVNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Stanozolol",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.50",
        "pkb": "1:22:-0.53;1:24:2.92",
        "smiles": "C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "d4T",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Didehydro-3'-deoxythimidine; Sanilvudine; Stavudine; d4T",
            "KEGG: C07312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.88,
        "deltagerr": 1.27,
        "formula": "C10H12N2O4",
        "id": "cpd04518",
        "inchikey": "XNKLLVCARDGLGL-JGVFFNPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "d4T",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.95;1:15:14.63",
        "pkb": "1:3:-4.22;1:15:-2.96;1:16:-4.97",
        "smiles": "Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zanosar",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptozocin; Zanosar",
            "KEGG: C07313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15N3O7",
        "id": "cpd04519",
        "inchikey": "ZSJLQEPLLKMAKR-GKHCUFPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Zanosar",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.50;1:6:14.23;1:8:11.43;1:11:13.11;1:17:14.89",
        "pkb": "1:6:-3.52;1:7:-4.33;1:8:-4.23;1:11:-3.63;1:17:-2.98;1:18:-5.32",
        "smiles": "CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamethoxazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamethoxazole; sulfamethoxazole",
            "KEGG: C07315",
            "MetaCyc: CPD-21032"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N3O3S",
        "id": "cpd04520",
        "inchikey": "XTOMFSYHZUMKTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Sulfamethoxazole",
        "notes": [
            "GC"
        ],
        "pka": "1:5:6.16",
        "pkb": "1:13:0.25;1:14:1.97",
        "smiles": "Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfasalazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Salazosulfapyridine; Salicylazosulfapyridine; Sulfasalazine",
            "KEGG: C07316"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H12N4O5S",
        "id": "cpd04521",
        "inchikey": "UABZGIZRSKANIE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Sulfasalazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:6.75;1:26:11.28;1:27:3.23",
        "pkb": "1:13:0.55;1:14:-4.28;1:17:-0.32;1:26:-7.32",
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfinpyrazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfinpyrazone; Sulfoxyphenylpyrazolidine",
            "KEGG: C07317"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H19N2O3S",
        "id": "cpd04522",
        "inchikey": "BYXQDMQAQPVJPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Sulfinpyrazone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.86;1:21:12.86",
        "pkb": "1:29:-8.16",
        "smiles": "O=c1[c-](CCS(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfisoxazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfisoxazole",
            "KEGG: C07318"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12N3O3S",
        "id": "cpd04523",
        "inchikey": "HUWBYKYDMRKSDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Sulfisoxazole",
        "notes": [
            "GC"
        ],
        "pka": "1:5:5.80",
        "pkb": "1:12:2.17;1:13:-8.06;1:14:1.42",
        "smiles": "Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sumatriptan",
        "abstract_compound": null,
        "aliases": [
            "Name: Sumatriptan",
            "KEGG: C07319"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22N3O2S",
        "id": "cpd04524",
        "inchikey": "KQKPFRSPSRPDEB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Sumatriptan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.14;1:17:11.24",
        "pkb": "1:13:9.54",
        "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Suprofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Suprofen",
            "KEGG: C07320"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -43.7,
        "deltagerr": 1.59,
        "formula": "C14H11O3S",
        "id": "cpd04525",
        "inchikey": "MDKGKXOCJGEUJW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Suprofen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:4.01",
        "pkb": "1:6:-7.82",
        "smiles": "CC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ofloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ofloxacin",
            "KEGG: C07321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20FN3O4",
        "id": "cpd04526",
        "inchikey": "GSDSWSVVBLHKDQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Ofloxacin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:5.35",
        "pkb": "1:4:-6.73;1:6:-5.19;1:25:6.72",
        "smiles": "CC1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Olanzapine",
        "abstract_compound": null,
        "aliases": [
            "Name: Olanzapine",
            "KEGG: C07322"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.97,
        "deltagerr": 3.14,
        "formula": "C17H21N4S",
        "id": "cpd04527",
        "inchikey": "KVWDHTXUZHCGIO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Olanzapine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:15.67",
        "pkb": "1:6:4.01;1:19:7.24",
        "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Olsalazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Olsalazine",
            "KEGG: C07323"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -148.82,
        "deltagerr": 6.67,
        "formula": "C14H8N2O6",
        "id": "cpd04528",
        "inchikey": "QQBDLJCYGRGAKP-FOCLMDBBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Olsalazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:10.98;1:12:2.93;1:20:11.58;1:21:3.53",
        "pkb": "1:3:-0.02;1:6:-3.52;1:11:-7.32;1:20:-7.32",
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Omeprazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Omeprazole",
            "KEGG: C07324"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H19N3O3S",
        "id": "cpd04529",
        "inchikey": "SUBDBMMJDZJVOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Omeprazole",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.68;1:13:18.31",
        "pkb": "1:7:1.59;1:11:-6.11;1:20:4.77;1:22:-7.62",
        "smiles": "COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ondansetron",
        "abstract_compound": null,
        "aliases": [
            "Name: Ondansetron",
            "KEGG: C07325"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 286.7,
        "deltagerr": 2.81,
        "formula": "C18H20N3O",
        "id": "cpd04530",
        "inchikey": "FELGMEQIXOGIFQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Ondansetron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.13",
        "pkb": "1:10:-7.71;1:20:7.34",
        "smiles": "Cc1[nH+]ccn1CC1CCc2c(c3ccccc3n2C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-Anhydroglucitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Anhydro-D-glucitol; 1,5-Anhydro-D-sorbitol; 1,5-Anhydroglucitol; 1,5-anhydro-D-glucitol; 1,5-anhydro-D-sorbitol; 1,5-anhydroglucitol; 1-deoxy-D-glucopyranose",
            "KEGG: C07326",
            "MetaCyc: 15-ANHYDRO-D-GLUCITOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.23,
        "deltagerr": 0.35,
        "formula": "C6H12O5",
        "id": "cpd04531",
        "inchikey": "MPCAJMNYNOGXPB-SLPGGIOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "1,5-Anhydroglucitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.66;1:8:15.13;1:10:14.53;1:11:13.62",
        "pkb": "1:3:-4.20;1:6:-3.64;1:8:-2.98;1:10:-3.64;1:11:-3.52",
        "smiles": "OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicotinaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Pyridinaldehyde; 3-Pyridinecarboxaldehyde; 3-pyridinaldehyde; 3-pyridinecarboxaldehyde; 3-pyridylaldehyde; 3-pyridylcarboxaldehyde; Nicotinaldehyde; Pyridine-3-aldehyde; nicotinaldehyde; pyridine-3-aldehyde",
            "KEGG: C07327",
            "MetaCyc: CPD-9060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.96,
        "deltagerr": 0.74,
        "formula": "C6H5NO",
        "id": "cpd04532",
        "inchikey": "QJZUKDFHGGYHMC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "Nicotinaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:3.88;1:7:-9.02",
        "smiles": "O=Cc1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iamoh",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbutanol; 3-methylbutanol; Isoamyl alcohol; Isopentyl alcohol; isoamyl alcohol; isopentanol",
            "AraCyc: CPD-7032",
            "BiGG: iamoh",
            "BrachyCyc: CPD-7032",
            "KEGG: C07328",
            "MetaCyc: CPD-7032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.78,
        "deltagerr": 0.4,
        "formula": "C5H12O",
        "id": "cpd04533",
        "inchikey": "PHTQWCKDNZKARW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Isoamyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.17",
        "pkb": "1:6:-1.85",
        "smiles": "CC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mbald",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbutanal; 3-methylbutanal; Isovaleraldehyde; isoamylaldehyde; isopentaldehyde; isovaleraldehyde",
            "AraCyc: CPD-7031",
            "BiGG: 3mbald",
            "BrachyCyc: CPD-7031",
            "KEGG: C07329",
            "MetaCyc: CPD-7031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.41,
        "deltagerr": 0.38,
        "formula": "C5H10O",
        "id": "cpd04534",
        "inchikey": "YGHRJJRRZDOVPD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "3-Methylbutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.30",
        "pkb": "1:6:-6.95",
        "smiles": "CC(C)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylbut-2-enal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-Dimethyl-acrylaldehyde; 3,3-dimethyl-acrylaldehyde; 3-Methyl-2-butenal; 3-Methylbut-2-enal; 3-methyl-2-butenal; 3-methylbut-2-enal; 3-methylcrotonaldehyde; C15604; Prenal; Senecialdehyde; prenal",
            "AraCyc: PRENAL",
            "BrachyCyc: PRENAL",
            "CornCyc: PRENAL",
            "KEGG: C07330; C15604",
            "MetaCyc: PRENAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.42,
        "deltagerr": 0.58,
        "formula": "C5H8O",
        "id": "cpd04535",
        "inchikey": "SEPQTYODOKLVSB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "3-Methylbut-2-enal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-3.91",
        "smiles": "CC(C)=CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbonyl sulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: COS; Carbonyl sulfide; carbonyl sulfide",
            "KEGG: C07331",
            "MetaCyc: CARBONYL-SULFIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "COS",
        "id": "cpd04536",
        "inchikey": "JJWKPURADFRFRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Carbonyl sulfide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzylsuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzylsuccinate",
            "KEGG: C07332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.6,
        "deltagerr": 1.53,
        "formula": "C18H18O4",
        "id": "cpd04537",
        "inchikey": "ODBOBZHTGBGYCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Dibenzylsuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.75;1:15:-7.37",
        "smiles": "O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxacillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bristopen; Micropenin; Oxabel; Oxacillin; Prostaphlin; Resistopen; Stapenor; Staphcillin V; oxacillin",
            "KEGG: C07334",
            "MetaCyc: CPD-9224"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -93.01,
        "deltagerr": 2.53,
        "formula": "C19H18N3O5S",
        "id": "cpd04538",
        "inchikey": "UWYHMGVUTGAWSP-JKIFEVAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Oxacillin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.68;1:11:3.75;1:13:13.65",
        "pkb": "1:15:-7.12;1:16:-3.14;1:20:-0.12",
        "smiles": "Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amopbut-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Amino-3-oxo-4-phosphonooxybutanoate; (2S)-2-amino-3-oxo-4-phosphonooxybutanoate; (2S)-2-amino-3-oxo-4-phosphooxybutanoate; 2-Amino-3-oxo-4-phosphonooxybutyrate; 2-amino-3-oxo-4-phosphonooxybutyrate; 2-amino-3-oxo-4-phosphooxybutyrate; L-2-Amino-3-oxo-4-phosphonooxybutyrate; L-2-amino-3-oxo-4-phosphonooxybutyrate; L-2-amino-3-oxo-4-phosphooxybutyrate",
            "BrachyCyc: 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE",
            "ChlamyCyc: 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE",
            "EcoCyc: 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE",
            "KEGG: C07335",
            "MetaCyc: 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -297.06,
        "deltagerr": 0.38,
        "formula": "C4H6NO7P",
        "id": "cpd04539",
        "inchikey": "LMKSRFWSQAKTOE-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "2-Amino-3-oxo-4-phosphonooxybutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.03;1:4:6.28;1:8:12.89;1:12:1.82",
        "pkb": "1:9:-8.71;1:11:7.23",
        "smiles": "[NH3+][C@H](C(=O)[O-])C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Quazepam",
            "KEGG: C07336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H11ClF4N2S",
        "id": "cpd04540",
        "inchikey": "IKMPWMZBZSAONZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Quazepam",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.93",
        "pkb": "1:5:2.59",
        "smiles": "Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate; (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid; (9Z,12Z)-(11S)-11-hydroperoxyoctadeca-9,12-dienoate; 11-hydroperoxyoctadeca-9,12-dienoic acid",
            "KEGG: C07338",
            "MetaCyc: CPD-7114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 1.45,
        "formula": "C18H31O4",
        "id": "cpd04541",
        "inchikey": "PLWDMWAXENHPLY-PDBSFCERSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.69;1:21:4.99",
        "pkb": "1:4:-5.12;1:7:-4.24",
        "smiles": "CCCCC/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mepacrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mepacrine; Quinacrine; acrichine; atabrine; atebrin; chinacrin; mepacrine; quinacrine; quinacrine mustard",
            "EcoCyc: ATABRINE",
            "KEGG: C07339",
            "MetaCyc: ATABRINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 78.68,
        "deltagerr": 3.27,
        "formula": "C23H32ClN3O",
        "id": "cpd04542",
        "inchikey": "GPKJTRJOBQGKQK-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "Mepacrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:8.37;1:16:-6.41;1:18:-4.73;1:24:10.33",
        "smiles": "CC[NH+](CC)CCCC(C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinapril hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinapril hydrochloride",
            "KEGG: C07340"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 201.88,
        "deltagerr": 1.81,
        "formula": "C25H29ClN2O5",
        "id": "cpd04543",
        "inchikey": "IBBLRJGOOANPTQ-JKVLGAQCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "Quinapril hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:3.70;2:1:-7.00",
        "pkb": "1:11:5.20;1:16:-7.46;1:28:-3.90",
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxamniquine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxamniquine",
            "KEGG: C07341"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22N3O3",
        "id": "cpd04544",
        "inchikey": "XCGYUJZMCCFSRP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Oxamniquine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.89;1:17:14.47",
        "pkb": "1:4:0.43;1:16:9.89;1:17:-3.03",
        "smiles": "CC(C)[NH2+]CC1CCc2cc(CO)c([N+](=O)[O-])cc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinethazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinethazone",
            "KEGG: C07342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12ClN3O3S",
        "id": "cpd04545",
        "inchikey": "AGMMTXLNIQSRCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Quinethazone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.75;1:10:15.13;1:16:9.56",
        "pkb": "1:3:-0.97;1:11:-1.59",
        "smiles": "CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyphytanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyphytanoyl-CoA; 2-hydroxyphytanoyl-CoA",
            "BiGG: phyt2ohcoa",
            "DF_Athaliana: 2-HYDROXYPHYTANOYL-COA",
            "KEGG: C07343",
            "MetaCyc: 2-HYDROXYPHYTANOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -97.61,
        "deltagerr": 2.69,
        "formula": "C41H70N7O18P3S",
        "id": "cpd04546",
        "inchikey": "WNVFJMYPVBOLKV-YLNUKALLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1074.0,
        "name": "2-Hydroxyphytanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyquinine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyquinine; 3-hydroxyquinine",
            "KEGG: C07344",
            "MetaCyc: 3-HYDROXYQUININE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25N2O3",
        "id": "cpd04547",
        "inchikey": "BSRUJCFCZKMFMB-YGHPHNMRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "3-Hydroxyquinine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.16;1:24:13.55",
        "pkb": "1:8:4.03;1:11:-3.28;1:14:-5.75;1:15:8.63;1:24:-3.32",
        "smiles": "C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betaine aldehyde hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Betaine aldehyde hydrate; betaine aldehyde hydrate",
            "AraCyc: BETAINE-ALDEHYDE-HYDRATE",
            "BrachyCyc: BETAINE-ALDEHYDE-HYDRATE",
            "CornCyc: BETAINE-ALDEHYDE-HYDRATE",
            "KEGG: C07345",
            "MetaCyc: BETAINE-ALDEHYDE-HYDRATE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -25.85,
        "deltagerr": 1.98,
        "formula": "C5H14NO2",
        "id": "cpd04548",
        "inchikey": "HEHORKLRCFPRON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Betaine aldehyde hydrate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.69;1:8:12.73",
        "pkb": "1:5:-4.55;1:8:-4.55",
        "smiles": "C[N+](C)(C)CC(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxandrolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxandrolone",
            "KEGG: C07346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.22,
        "deltagerr": 7.16,
        "formula": "C19H30O3",
        "id": "cpd04549",
        "inchikey": "QSLJIVKCVHQPLV-PEMPUTJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Oxandrolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-0.53;1:22:-7.04",
        "smiles": "C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiophene-2-carbonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiophene-2-carbonyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(2-thienylcarbonylsulfanyl) ethylcarbamoyl]ethylcarbamoyl]propoxy]-phosphinoyl]oxy- phosphinoyl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid; thiophene-2-carbonyl-CoA",
            "KEGG: C07347",
            "MetaCyc: THIOPHENE-2-CARBONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -747.88,
        "deltagerr": 3.97,
        "formula": "C26H34N7O17P3S2",
        "id": "cpd04550",
        "inchikey": "APTYNAZODMUFPO-CITAKDKDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 874.0,
        "name": "Thiophene-2-carbonyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxythiophene-2-carbonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxythiophene-2-carbonyl-CoA; 5-hydroxythiophene-2-carbonyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-3-[2-[2-[(5-hydroxy-2-thienyl)carbonylsulfanyl] ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid",
            "KEGG: C07348",
            "MetaCyc: 5-HYDROXYTHIOPHENE-2-CARBONYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -777.44,
        "deltagerr": 4.06,
        "formula": "C26H33N7O18P3S2",
        "id": "cpd04551",
        "inchikey": "NVBINDTXSDBAEW-ITIYDSSPSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.0,
        "name": "5-Hydroxythiophene-2-carbonyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.05;1:31:0.92;1:32:5.94;1:46:0.82;1:56:3.64",
        "pkb": "1:38:-1.06;1:40:4.90;1:42:-7.46;1:56:-8.35",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Demethylstaurosporine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Demethoxy-3'-hydroxystaurosporine; 3'-Demethylstaurosporine; 3'-O-demethyl-staurosporine; 3'-demethyl-staurosporine; DMSTP",
            "KEGG: C07349",
            "MetaCyc: 3-DEMETHYLSTAUROSPORINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H25N4O3",
        "id": "cpd04552",
        "inchikey": "YFYYWLWHOINTHH-FCHZLITKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "3'-Demethylstaurosporine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:13.62;1:24:16.24;1:33:12.83",
        "pkb": "1:17:-4.98;1:30:9.60;1:31:-1.49;1:33:-3.71",
        "smiles": "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one; 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one; PIVP; Phlorisovalerophenone; phlorisovalerophenone",
            "AraCyc: 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN",
            "BrachyCyc: 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN",
            "ChlamyCyc: 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN",
            "KEGG: C07350",
            "MetaCyc: 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.76,
        "deltagerr": 1.58,
        "formula": "C11H14O4",
        "id": "cpd04553",
        "inchikey": "VSDWHZGJGWMIRN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.03;1:8:9.68;1:10:10.97;1:15:7.97",
        "pkb": "1:6:-7.77;1:8:-4.61;1:10:-4.61;1:15:-6.33",
        "smiles": "CC(C)CC(=O)c1c(O)cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7S,8S)-DiHODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S,8S)-DiHODE; (7S,8S,9Z,12Z)-7,8-Dihydroxyoctadeca-9,12-dienoate; (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate; (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid",
            "KEGG: C07354"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 203.79,
        "deltagerr": 1.28,
        "formula": "C18H31O4",
        "id": "cpd04554",
        "inchikey": "NMONGVDUESEHOK-MPOZZNMKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "(7S,8S)-DiHODE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.16;1:6:13.67;1:17:4.53",
        "pkb": "1:4:-3.17;1:6:-3.31",
        "smiles": "CCCCC/C=C\\C/C=C\\[C@H](O)[C@@H](O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid; (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate; (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoic acid",
            "KEGG: C07355"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 204.78,
        "deltagerr": 1.24,
        "formula": "C18H33O4",
        "id": "cpd04555",
        "inchikey": "WBZXABQRBWTVNN-JINBKUQRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "(Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.16;1:6:13.67;1:17:4.53",
        "pkb": "1:4:-3.17;1:6:-3.30",
        "smiles": "CCCCCCCC/C=C\\[C@H](O)[C@H](O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxaprozin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxaprozin",
            "KEGG: C07356"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -15.94,
        "deltagerr": 2.21,
        "formula": "C18H14NO3",
        "id": "cpd04556",
        "inchikey": "OFPXSFXSNFPTHF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Oxaprozin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:4.95",
        "pkb": "1:3:-0.59",
        "smiles": "O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate; (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid",
            "KEGG: C07357"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 202.81,
        "deltagerr": 1.39,
        "formula": "C18H29O4",
        "id": "cpd04557",
        "inchikey": "VWKNCZXDXPBMJN-SEACIKGESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.16;1:6:13.67;1:17:4.53",
        "pkb": "1:4:-3.17;1:6:-3.31",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\[C@H](O)[C@H](O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxazepam",
            "KEGG: C07359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.38,
        "deltagerr": 1.63,
        "formula": "C15H11ClN2O2",
        "id": "cpd04558",
        "inchikey": "ADIMAYPTOBDMTL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Oxazepam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.47;1:12:10.61",
        "pkb": "1:5:-1.47;1:12:-4.69",
        "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxybutynin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxybutynin",
            "KEGG: C07360"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 40.54,
        "deltagerr": 5.05,
        "formula": "C22H32NO3",
        "id": "cpd04559",
        "inchikey": "XIQVNETUBQGFHX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Oxybutynin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:11.53",
        "pkb": "1:18:-4.32;1:19:-7.58;1:22:8.77",
        "smiles": "CC[NH+](CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pipracil",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperacillin sodium; Pipracil",
            "KEGG: C07361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.46,
        "deltagerr": 3.02,
        "formula": "C23H26N5NaO7S",
        "id": "cpd04560",
        "inchikey": "WCMIIGXFCMNQDS-IDYPWDAWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Pipracil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.48;1:11:3.49;1:13:11.57;1:24:12.63;2:1:3.09",
        "pkb": "1:15:-7.04;1:16:-5.95;1:35:-4.26",
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pipobroman",
        "abstract_compound": null,
        "aliases": [
            "Name: Pipobroman",
            "KEGG: C07362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16Br2N2O2",
        "id": "cpd04561",
        "inchikey": "NJBFOOCLYDNZJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Pipobroman",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-1.26;1:14:-1.90",
        "smiles": "O=C(CCBr)N1CCN(C(=O)CCBr)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Afrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Afrin; Oxymetazoline",
            "KEGG: C07363"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 255.93,
        "deltagerr": 2.61,
        "formula": "C16H25N2O",
        "id": "cpd04562",
        "inchikey": "WYWIFABBXFUGLM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Afrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.91",
        "pkb": "1:12:10.15;1:15:-5.47",
        "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plicamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mithramycin; Plicamycin; mithracin; mithramycin; plicamycin",
            "KEGG: C12389",
            "MetaCyc: CPD-13955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.0,
        "deltagerr": 5.09,
        "formula": "C52H76O24",
        "id": "cpd04563",
        "inchikey": "CFCUWKMKBJTWLW-BKHRDMLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1084.0,
        "name": "Plicamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.94;1:59:7.84;1:60:9.23;1:61:12.12;1:68:13.51;1:69:13.90;1:74:12.61;1:75:13.21",
        "pkb": "1:49:-3.58;1:59:-5.79;1:60:-6.28;1:61:-3.95;1:68:-3.58;1:69:-3.58;1:74:-3.64;1:75:-3.58",
        "smiles": "CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Prazepam",
            "KEGG: C07366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 242.74,
        "deltagerr": 2.12,
        "formula": "C19H17ClN2O",
        "id": "cpd04564",
        "inchikey": "MWQCHHACWWAQLJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Prazepam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:3.06;1:12:-7.57",
        "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Praziquantel",
        "abstract_compound": null,
        "aliases": [
            "Name: Praziquantel",
            "KEGG: C07367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.02,
        "deltagerr": 3.04,
        "formula": "C19H24N2O2",
        "id": "cpd04565",
        "inchikey": "FSVJFNAIGNNGKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Praziquantel",
        "notes": [
            "GC"
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        "pka": "1:12:19.38",
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        "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC",
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        "abbreviation": "Primidone",
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        "smiles": "CCC1(c2ccccc2)C(=O)NCNC1=O",
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        "pka": "1:18:3.53",
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        "smiles": "CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
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        "abbreviation": "Probucol",
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            "Name: Probucol",
            "KEGG: C07373"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Procaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Procaine",
            "KEGG: C07375"
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        "name": "Procaine",
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        "pkb": "1:6:-8.62;1:12:2.70;1:13:8.96",
        "smiles": "CC[NH+](CC)CCOC(=O)c1ccc(N)cc1",
        "source": "Primary Database"
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    {
        "abbreviation": "Procyclidine",
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            "Name: Procyclidine",
            "KEGG: C07378"
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        "name": "Procyclidine",
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        "smiles": "OC(CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Promazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Promazine",
            "KEGG: C07379"
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        "smiles": "C[NH+](C)CCCN1c2ccccc2Sc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propafenone",
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        "aliases": [
            "Name: Propafenone",
            "KEGG: C07381"
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        "name": "Propafenone",
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        "smiles": "CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proparacaine",
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        "aliases": [
            "Name: Proparacaine; Proxymetacaine",
            "KEGG: C07383"
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        "smiles": "CCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1N",
        "source": "Primary Database"
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    {
        "abbreviation": "Largon",
        "abstract_compound": null,
        "aliases": [
            "Name: Largon; Propiomazine hydrochloride",
            "KEGG: C07384"
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        "charge": 0,
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        "smiles": "CCC(=O)c1ccc2c(c1)N(CC(C)[NH+](C)C)c1ccccc1S2.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrimethamine",
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        "aliases": [
            "Name: Pyrimethamine; pyrimethamine",
            "EcoCyc: CPD0-1583",
            "KEGG: C07391",
            "MetaCyc: CPD0-1583",
            "PlantCyc: CPD0-1583",
            "SoyCyc: CPD0-1583"
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        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxymetholone",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxymetholone",
            "KEGG: C07393"
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        "name": "Oxymetholone",
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        "pka": "1:22:8.87",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Paclitaxel",
        "abstract_compound": null,
        "aliases": [
            "Name: Paclitaxel; paclitaxel; taxol",
            "AraCyc: CPD-8718",
            "BiGG: taxol",
            "CornCyc: CPD-8718",
            "KEGG: C07394",
            "MetaCyc: CPD-8718"
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        "name": "Paclitaxel",
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        "pka": "1:18:13.44;1:20:12.78;1:22:14.42;1:42:11.90;1:44:15.13",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pamidronate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid; Amidronate; Aminomux; Pamidronate; Pamidronic acid; pamidronate",
            "KEGG: C07395",
            "MetaCyc: PAMIDRONATE",
            "PlantCyc: PAMIDRONATE"
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        "name": "Pamidronate",
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        "smiles": "[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O",
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        "abbreviation": "Quetiapine",
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        "aliases": [
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        "name": "Quetiapine",
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        "smiles": "OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1",
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    {
        "abbreviation": "Quinapril",
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        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]",
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        "abbreviation": "Pralidoxime",
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            "KEGG: C07400"
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        "name": "Pralidoxime",
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        "pkb": "1:8:-1.13",
        "smiles": "C[n+]1ccccc1/C=N/O",
        "source": "Primary Database"
    },
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        "abbreviation": "Procainamide",
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        "aliases": [
            "Name: Procainamide",
            "KEGG: C07401"
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        "name": "Procainamide",
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        "pka": "1:5:15.75",
        "pkb": "1:6:-2.16;1:12:3.32;1:13:9.04",
        "smiles": "CC[NH+](CC)CCNC(=O)c1ccc(N)cc1",
        "source": "Primary Database"
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    {
        "abbreviation": "Procarbazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Procarbazine",
            "KEGG: C07402"
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        "charge": 0,
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        "is_core": 1,
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        "name": "Procarbazine",
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        "pka": "1:5:15.03",
        "pkb": "1:6:-1.08;1:14:2.44;1:15:5.56",
        "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prochlorperazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Prochlorperazine; prochlorperazine",
            "KEGG: C07403",
            "MetaCyc: CPD-10433"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 370.92,
        "deltagerr": 4.45,
        "formula": "C20H25ClN3S",
        "id": "cpd04587",
        "inchikey": "WIKYUJGCLQQFNW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Prochlorperazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-5.65;1:19:2.20;1:22:7.99",
        "smiles": "C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Promethazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-(2-Dimethylaminopropyl)phenothiazine; Promethazine",
            "KEGG: C07404"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 100.59,
        "deltagerr": 3.09,
        "formula": "C17H21N2S",
        "id": "cpd04588",
        "inchikey": "PWWVAXIEGOYWEE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Promethazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-5.44;1:15:9.05",
        "smiles": "CC(CN1c2ccccc2Sc2ccccc21)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propiomazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Propiomazine",
            "KEGG: C07405"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 70.63,
        "deltagerr": 3.09,
        "formula": "C20H25N2OS",
        "id": "cpd04589",
        "inchikey": "UVOIBTBFPOZKGP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Propiomazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:16.76",
        "pkb": "1:2:-6.37;1:17:8.92;1:20:-8.80",
        "smiles": "CCC(=O)c1ccc2c(c1)N(CC(C)[NH+](C)C)c1ccccc1S2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propoxyphene",
        "abstract_compound": null,
        "aliases": [
            "Name: Propoxyphene",
            "KEGG: C07406"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 5.86,
        "deltagerr": 2.08,
        "formula": "C22H30NO2",
        "id": "cpd04590",
        "inchikey": "XLMALTXPSGQGBX-GCJKJVERSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Propoxyphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:9.52;1:18:-7.13",
        "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propranolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Propranolol",
            "KEGG: C07407"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 190.01,
        "deltagerr": 1.94,
        "formula": "C16H22NO2",
        "id": "cpd04591",
        "inchikey": "AQHHHDLHHXJYJD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Propranolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:14.09",
        "pkb": "1:5:-5.24;1:15:-3.20;1:16:9.67",
        "smiles": "CC(C)[NH2+]CC(O)COc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protriptyline",
        "abstract_compound": null,
        "aliases": [
            "Name: Protriptyline",
            "KEGG: C07408"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 303.44,
        "deltagerr": 3.54,
        "formula": "C19H22N",
        "id": "cpd04592",
        "inchikey": "BWPIARFWQZKAIA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Protriptyline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:10.54",
        "smiles": "C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrantel",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrantel",
            "KEGG: C07409"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 95.4,
        "deltagerr": 2.2,
        "formula": "C11H15N2S",
        "id": "cpd04593",
        "inchikey": "YSAUAVHXTIETRK-AATRIKPKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Pyrantel",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-8.85;1:4:10.71",
        "smiles": "CN1CCC[NH+]=C1/C=C/c1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridostigmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridostigmine",
            "KEGG: C07410"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -19.06,
        "deltagerr": 1.94,
        "formula": "C9H13N2O2",
        "id": "cpd04594",
        "inchikey": "RVOLLAQWKVFTGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Pyridostigmine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.53",
        "pkb": "",
        "smiles": "CN(C)C(=O)Oc1ccc[n+](C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paramethadione",
        "abstract_compound": null,
        "aliases": [
            "Name: Paramethadione",
            "KEGG: C07411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.46,
        "deltagerr": 1.22,
        "formula": "C7H11NO3",
        "id": "cpd04595",
        "inchikey": "VQASKUSHBVDKGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "Paramethadione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCC1(C)OC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrvinium",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrvinium",
            "KEGG: C07412"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 449.31,
        "deltagerr": 3.07,
        "formula": "C26H28N3",
        "id": "cpd04596",
        "inchikey": "QMHSXPLYMTVAMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Pyrvinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:27:1.48",
        "smiles": "Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paramethasone",
        "abstract_compound": null,
        "aliases": [
            "Name: Paramethasone",
            "KEGG: C07413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29FO5",
        "id": "cpd04597",
        "inchikey": "MKPDWECBUAZOHP-AFYJWTTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Paramethasone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.39;1:17:14.75;1:20:12.45;1:27:13.84",
        "pkb": "1:17:-2.85;1:20:-3.90;1:25:-8.57;1:27:-3.33;1:28:-6.49",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pargyline",
        "abstract_compound": null,
        "aliases": [
            "Name: Eudatin; Eutonyl; N-methyl-N-2-propynylbenzylamine; N-methyl-N-propargylbenzylamine; Paragyline; Pargylamine; Pargyline; Supirdyl; pargyline",
            "EcoCyc: CPD-13898",
            "KEGG: C07414",
            "MetaCyc: CPD-13898"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 148.99,
        "deltagerr": 5.46,
        "formula": "C11H14N",
        "id": "cpd04598",
        "inchikey": "DPWPWRLQFGFJFI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Pargyline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:8.05",
        "smiles": "C#CC[NH+](C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paroxetine",
        "abstract_compound": null,
        "aliases": [
            "Name: Paroxetine",
            "KEGG: C07415"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 95.01,
        "deltagerr": 2.6,
        "formula": "C19H21FNO3",
        "id": "cpd04599",
        "inchikey": "AHOUBRCZNHFOSL-YOEHRIQHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Paroxetine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-5.80;1:11:9.77;1:22:-5.21;1:23:-4.61",
        "smiles": "Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penbutolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Penbutolol",
            "KEGG: C07416"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 259.31,
        "deltagerr": 2.16,
        "formula": "C18H30NO2",
        "id": "cpd04600",
        "inchikey": "KQXKVJAGOJTNJS-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Penbutolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.09",
        "pkb": "1:5:-5.22;1:16:-3.20;1:17:9.76",
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penciclovir",
        "abstract_compound": null,
        "aliases": [
            "Name: Penciclovir",
            "KEGG: C07417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.82,
        "deltagerr": 2.44,
        "formula": "C10H15N5O3",
        "id": "cpd04601",
        "inchikey": "JNTOCHDNEULJHD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Penciclovir",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.00;1:17:15.10;1:18:15.79",
        "pkb": "1:4:-2.75;1:5:2.88;1:9:-0.14;1:11:-9.85;1:17:-2.63;1:18:-2.63",
        "smiles": "Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-mercapto-3-methylbutyric acid; 3,3-dimethylcysteine; D,L-penicillamine; DL-3-mercaptovaline; Penicillamine; beta-mercaptovaline; penicillamine",
            "CornCyc: CPD0-1577",
            "EcoCyc: CPD0-1577",
            "KEGG: C07418",
            "MetaCyc: CPD0-1577",
            "PlantCyc: CPD0-1577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.19,
        "deltagerr": 0.78,
        "formula": "C5H11NO2S",
        "id": "cpd04602",
        "inchikey": "VVNCNSJFMMFHPL-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Penicillamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.08;1:8:2.56",
        "pkb": "1:4:9.09",
        "smiles": "CC(C)(S)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentamidine; pentamidine",
            "KEGG: C07420",
            "MetaCyc: CPD-20897"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 8.64,
        "deltagerr": 3.73,
        "formula": "C19H26N4O2",
        "id": "cpd04603",
        "inchikey": "XDRYMKDFEDOLFX-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Pentamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-9.52;1:9:12.13;1:10:-5.51;1:16:-6.11;1:25:11.53",
        "smiles": "NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentazocine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentazocine",
            "KEGG: C07421"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28NO",
        "id": "cpd04604",
        "inchikey": "VOKSWYLNZZRQPF-GDIGMMSISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Pentazocine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.42",
        "pkb": "1:13:9.57;1:15:-5.45",
        "smiles": "CC(C)=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; Pentobarbital",
            "KEGG: C07422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.99,
        "deltagerr": 1.29,
        "formula": "C11H18N2O3",
        "id": "cpd04605",
        "inchikey": "WEXRUCMBJFQVBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Pentobarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.48;1:8:11.15",
        "pkb": "",
        "smiles": "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentobarbital sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentobarbital sodium",
            "KEGG: C07423"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.99,
        "deltagerr": 1.29,
        "formula": "C11H18N2NaO3",
        "id": "cpd04606",
        "inchikey": "QGMRQYFBGABWDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Pentobarbital sodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.63;1:15:0.83;2:1:3.09",
        "pkb": "1:8:-2.98",
        "smiles": "CCCC(C)C1(CC)C(=O)NC([O-])=[NH+]C1=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentoxifylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentoxifylline",
            "KEGG: C07424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 167.1,
        "deltagerr": 1.25,
        "formula": "C13H18N4O3",
        "id": "cpd04607",
        "inchikey": "BYPFEZZEUUWMEJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Pentoxifylline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:19.64",
        "pkb": "1:6:-1.16;1:8:-8.91;1:20:-7.26",
        "smiles": "CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pergolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pergolide",
            "KEGG: C07425"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27N2S",
        "id": "cpd04608",
        "inchikey": "YEHCICAEULNIGD-MZMPZRCHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Pergolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.35",
        "pkb": "1:14:9.49",
        "smiles": "CCC[NH+]1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perphenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-(2-Chlorophenothiazin-10-YL)propyl)-1-piperazineethanol; Perphenazine",
            "KEGG: C07427"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 354.65,
        "deltagerr": 4.45,
        "formula": "C21H27ClN3OS",
        "id": "cpd04609",
        "inchikey": "RGCVKNLCSQQDEP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "Perphenazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:15.59",
        "pkb": "1:10:-5.81;1:18:2.08;1:21:7.81;1:26:-2.54",
        "smiles": "OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenacemide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenacemide",
            "KEGG: C07428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.08,
        "deltagerr": 1.1,
        "formula": "C9H10N2O2",
        "id": "cpd04610",
        "inchikey": "XPFRXWCVYUEORT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Phenacemide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.75",
        "pkb": "1:13:-7.84",
        "smiles": "NC(=O)NC(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenazopyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Phenylazo)-2,6-pyridinediamine; Phenazopyridine",
            "KEGG: C07429"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 122.32,
        "deltagerr": 6.61,
        "formula": "C11H12N5",
        "id": "cpd04611",
        "inchikey": "QPFYXYFORQJZEC-FOCLMDBBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Phenazopyridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:18.85",
        "pkb": "1:3:-4.13;1:5:6.86;1:6:-7.30;1:7:0.65",
        "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenelzine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenelzyna; Fenelzyne; Nardil; Phenelzine; Phenelzinum; beta-phenylethylhydrazine; phenelzine; phenethylhydrazine",
            "EcoCyc: CPD-13895",
            "KEGG: C07430",
            "MetaCyc: CPD-13895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.38,
        "deltagerr": 1.0,
        "formula": "C8H12N2",
        "id": "cpd04612",
        "inchikey": "RMUCZJUITONUFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Phenelzine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:4.09;1:10:5.55",
        "smiles": "NNCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenmetrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenmetrazine",
            "KEGG: C07432"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 168.23,
        "deltagerr": 2.17,
        "formula": "C11H16NO",
        "id": "cpd04613",
        "inchikey": "OOBHFESNSZDWIU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Phenmetrazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.52;1:9:8.22",
        "smiles": "CC1[NH2+]CCOC1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Preludin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenmetrazine hydrochloride; Preludin",
            "KEGG: C07433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.23,
        "deltagerr": 2.17,
        "formula": "C11H16ClNO",
        "id": "cpd04614",
        "inchikey": "VJNXVAVKCZJOFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Preludin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:6:-7.52;1:9:8.22",
        "smiles": "CC1[NH2+]CCOC1c1ccccc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione; Phenobarbital; phenobarb; phenobarbital; phenobarbitone",
            "KEGG: C07434",
            "MetaCyc: CPD-20313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.73,
        "deltagerr": 1.4,
        "formula": "C12H12N2O3",
        "id": "cpd04615",
        "inchikey": "DDBREPKUVSBGFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Phenobarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.14;1:10:10.80",
        "pkb": "",
        "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenoxybenzamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenoxybenzamine",
            "KEGG: C07435"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 51.71,
        "deltagerr": 2.08,
        "formula": "C18H23ClNO",
        "id": "cpd04616",
        "inchikey": "QZVCTJOXCFMACW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Phenoxybenzamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:7.89;1:14:-7.09",
        "smiles": "CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phensuximide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phensuximide",
            "KEGG: C07437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.0,
        "deltagerr": 2.0,
        "formula": "C11H11NO2",
        "id": "cpd04617",
        "inchikey": "WLWFNJKHKGIJNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Phensuximide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.40",
        "pkb": "1:11:-7.40",
        "smiles": "CN1C(=O)CC(c2ccccc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phentermine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phentermine; alpha,alpha-Dimethylphenethylamine; duromine; fastin; ionamin; lipopill; mirapront; ortetamine; phentermine",
            "KEGG: C07438",
            "MetaCyc: CPD-7657"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 186.74,
        "deltagerr": 1.21,
        "formula": "C10H16N",
        "id": "cpd04618",
        "inchikey": "DHHVAGZRUROJKS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Phentermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:10.25",
        "smiles": "CC(C)([NH3+])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenbutazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenbutazone; Phenylbutazone",
            "KEGG: C07440"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 214.81,
        "deltagerr": 2.28,
        "formula": "C19H19N2O2",
        "id": "cpd04619",
        "inchikey": "JHJJOYHHWIGMHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Phenbutazone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.00",
        "pkb": "",
        "smiles": "CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylephrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenylephrine",
            "KEGG: C07441"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 82.65,
        "deltagerr": 1.24,
        "formula": "C9H14NO2",
        "id": "cpd04620",
        "inchikey": "SONNWYBIRXJNDC-VIFPVBQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Phenylephrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.24;1:11:9.07",
        "pkb": "1:6:-3.21;1:9:9.69;1:11:-5.97",
        "smiles": "C[NH2+]C[C@H](O)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenytoin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenytoin; phenytoin",
            "KEGG: C07443",
            "MetaCyc: CPD-16703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.0,
        "deltagerr": 1.67,
        "formula": "C15H12N2O2",
        "id": "cpd04621",
        "inchikey": "CXOFVDLJLONNDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Phenytoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:18.12;1:18:1.66",
        "pkb": "1:16:-4.67;1:18:-8.64",
        "smiles": "O=C1[NH+]=C([O-])NC1(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pindolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pindolol",
            "KEGG: C07445"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 180.67,
        "deltagerr": 1.61,
        "formula": "C14H21N2O2",
        "id": "cpd04622",
        "inchikey": "JZQKKSLKJUAGIC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Pindolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.66;1:14:14.09",
        "pkb": "1:8:-5.25;1:14:-3.20;1:15:9.67",
        "smiles": "CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isonicotinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-picolinate; 4-pyridinecarboxylate; 4-pyridylcarboxylate; Isonicotinic acid; gamma-picolinate; isonicotinate; pyridine-4-carboxylate",
            "KEGG: C07446",
            "MetaCyc: CPD-13335"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.51,
        "deltagerr": 0.72,
        "formula": "C6H4NO2",
        "id": "cpd04623",
        "inchikey": "TWBYWOBDOCUKOW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Isonicotinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.73",
        "pkb": "1:9:2.35",
        "smiles": "O=C([O-])c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylhydrazine",
            "KEGG: C07447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.81,
        "deltagerr": 0.73,
        "formula": "C2H6N2O",
        "id": "cpd04624",
        "inchikey": "OFLXLNCGODUUOT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Acetylhydrazine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.18",
        "pkb": "1:4:-9.28;1:5:3.28",
        "smiles": "CC(=O)NN",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Burimamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Burimamide",
            "KEGG: C07448"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17N4S",
        "id": "cpd04625",
        "inchikey": "HXRBAVXGYZUSED-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Burimamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.83;1:10:14.21;1:12:18.11",
        "pkb": "1:3:6.74",
        "smiles": "CNC(=S)NCCCCc1c[nH]c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metiamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Metiamide",
            "KEGG: C07449"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17N4S2",
        "id": "cpd04626",
        "inchikey": "FPBPLBWLMYGIQR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Metiamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.34;1:10:14.45;1:12:18.10",
        "pkb": "1:3:6.91",
        "smiles": "CNC(=S)NCCSCc1[nH+]c[nH]c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexmedetomidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexmedetomidine",
            "KEGG: C07450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 230.88,
        "deltagerr": 1.51,
        "formula": "C13H16N2",
        "id": "cpd04627",
        "inchikey": "CUHVIMMYOGQXCV-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Dexmedetomidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.09",
        "pkb": "1:11:6.54",
        "smiles": "Cc1cccc([C@H](C)c2c[nH]cn2)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moxonidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Moxonidine",
            "KEGG: C07451"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 54.42,
        "deltagerr": 2.64,
        "formula": "C9H13ClN5O",
        "id": "cpd04628",
        "inchikey": "WPNJAUFVNXKLIM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Moxonidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-1.05;1:7:-6.91;1:12:-4.18;1:13:7.26",
        "smiles": "COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tizanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tizanidine",
            "KEGG: C07452"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.14,
        "deltagerr": 2.46,
        "formula": "C9H9ClN5S",
        "id": "cpd04629",
        "inchikey": "XFYDIVBRZNQMJC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Tizanidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-6.33;1:8:-0.75;1:13:-3.69;1:14:7.49",
        "smiles": "Clc1ccc2nsnc2c1NC1=[NH+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyepinephrine; Epinine",
            "KEGG: C07453"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 71.76,
        "deltagerr": 1.46,
        "formula": "C9H14NO2",
        "id": "cpd04630",
        "inchikey": "NGKZFDYBISXGGS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Epinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.27;1:11:12.93",
        "pkb": "1:9:-6.29;1:10:10.29;1:11:-6.25",
        "smiles": "C[NH2+]CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Guanylhistamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Guanylhistamine",
            "KEGG: C07454"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 184.21,
        "deltagerr": 1.79,
        "formula": "C6H13N5",
        "id": "cpd04631",
        "inchikey": "SDMTWUOOTPJPAH-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "N-Guanylhistamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.45",
        "pkb": "1:4:6.48;1:8:-1.39;1:11:12.44",
        "smiles": "NC(=[NH2+])NCCc1c[nH]c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitroglycerin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyceryl trinitrate; NG; Nitroglycerin; glycerol trinitrate; nitroglycerin",
            "KEGG: C07455",
            "MetaCyc: CPD-143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5N3O9",
        "id": "cpd04632",
        "inchikey": "SNIOPGDIGTZGOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Nitroglycerin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-6.10;1:5:-5.61;1:6:-6.58",
        "smiles": "O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosorbide dinitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Isosorbide dinitrate",
            "KEGG: C07456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O8",
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        "name": "Isosorbide dinitrate",
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        "pka": "",
        "pkb": "1:5:-4.53;1:8:-3.90;1:9:-6.44;1:10:-5.85",
        "smiles": "O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amyl nitrite",
        "abstract_compound": null,
        "aliases": [
            "Name: Amyl nitrite; Isoamyl nitrite",
            "KEGG: C07457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO2",
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        "name": "Amyl nitrite",
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        "pka": "",
        "pkb": "1:7:-1.81",
        "smiles": "CC(C)CCON=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Prontosil album; Sulfamine; Sulfanilamide; sulfanilamide",
            "AraCyc: CPDQT-42",
            "KEGG: C07458",
            "MetaCyc: CPD0-2631",
            "PlantCyc: CPDQT-42"
        ],
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        "deltagerr": 10000000.0,
        "formula": "C6H8N2O2S",
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        "inchikey": "FDDDEECHVMSUSB-UHFFFAOYSA-N",
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        "name": "Sulfamine",
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        ],
        "pka": "1:3:10.99",
        "pkb": "1:11:2.27",
        "smiles": "Nc1ccc(S(N)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclofenamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichlorphenamide; Diclofenamide",
            "KEGG: C07459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6Cl2N2O4S2",
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        "inchikey": "GJQPMPFPNINLKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "name": "Diclofenamide",
        "notes": [
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        ],
        "pka": "1:9:8.89;1:10:7.94",
        "pkb": "",
        "smiles": "NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloraminophenamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-6-chloro-1,3-benzenedisulfonamide; Chloraminophenamide",
            "KEGG: C07460"
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        "deltag": 10000000.0,
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        "name": "Chloraminophenamide",
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        "pka": "1:3:9.96;1:9:17.89;1:14:9.19",
        "pkb": "1:9:-0.83",
        "smiles": "Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorothiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorothiazide",
            "KEGG: C07461"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5ClN3O4S2",
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        "is_core": 1,
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        "name": "Chlorothiazide",
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        "pka": "1:8:6.49;1:15:9.00",
        "pkb": "1:6:-2.24",
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terfenadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Terfenadine; terfenadine",
            "KEGG: C07463",
            "MetaCyc: CPD-20527"
        ],
        "charge": 1,
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        "deltagerr": 3.25,
        "formula": "C32H42NO2",
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        "name": "Terfenadine",
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            "EQ",
            "EQU"
        ],
        "pka": "1:20:13.20;1:26:14.52",
        "pkb": "1:17:9.02;1:20:-3.58;1:26:-3.02",
        "smiles": "CC(C)(C)c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketanserin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketanserin",
            "KEGG: C07464"
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        "deltagerr": 2.63,
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        "mass": 395.0,
        "name": "Ketanserin",
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            "EQU"
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        "pka": "1:3:11.82;1:20:16.64",
        "pkb": "1:10:-8.06;1:15:7.29;1:22:-7.46",
        "smiles": "O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Remikiren",
        "abstract_compound": null,
        "aliases": [
            "Name: Remikiren; Ro 42-5892",
            "KEGG: C07465"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H51N4O6S",
        "id": "cpd04641",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Remikiren",
        "notes": [
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        ],
        "pka": "1:2:14.44;1:8:13.50;1:14:15.98;1:16:12.32;1:24:12.92",
        "pkb": "1:8:-3.41;1:10:-3.70;1:14:-3.27;1:27:-1.73;1:29:6.74",
        "smiles": "CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1",
        "source": "Primary Database"
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    {
        "abbreviation": "A 64662",
        "abstract_compound": null,
        "aliases": [
            "Name: A 64662; Enalkiren",
            "KEGG: C07466"
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        "charge": 1,
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        "deltag": 438.8,
        "deltagerr": 2.88,
        "formula": "C35H57N6O6",
        "id": "cpd04642",
        "inchikey": "KQXVERRYBYGQJZ-WRPDIKACSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 657.0,
        "name": "A 64662",
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            "EQ",
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        ],
        "pka": "1:4:12.56;1:6:14.57;1:14:13.07;1:19:12.05;1:22:13.59;1:44:16.00",
        "pkb": "1:10:6.53;1:22:-3.41;1:44:-3.17;1:45:9.58",
        "smiles": "COc1ccc(C[C@H](NC(=O)CC(C)(C)[NH3+])C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eprosartan",
        "abstract_compound": null,
        "aliases": [
            "Name: Eprosartan",
            "KEGG: C07467"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -15.52,
        "deltagerr": 2.41,
        "formula": "C23H22N2O4S",
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        "inchikey": "OROAFUQRIXKEMV-LDADJPATSA-L",
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        "linked_compound": null,
        "mass": 422.0,
        "name": "Eprosartan",
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        "pka": "1:20:3.47;1:29:4.26",
        "pkb": "1:7:6.67",
        "smiles": "CCCCc1ncc(/C=C(\\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
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    {
        "abbreviation": "Candesartan",
        "abstract_compound": null,
        "aliases": [
            "Name: Candesartan",
            "KEGG: C07468"
        ],
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        "comprised_of": null,
        "deltag": 58.72,
        "deltagerr": 3.68,
        "formula": "C24H20N6O3",
        "id": "cpd04644",
        "inchikey": "BSLSLQSFLOCXQQ-UHFFFAOYSA-L",
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        "mass": 439.0,
        "name": "Candesartan",
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        "pka": "1:14:3.44;1:29:4.31",
        "pkb": "1:7:1.50;1:11:-9.51;1:30:-0.96;1:32:-3.25",
        "smiles": "CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irbesartan",
        "abstract_compound": null,
        "aliases": [
            "Name: Irbesartan",
            "KEGG: C07469"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 100.91,
        "deltagerr": 4.46,
        "formula": "C25H27N6O",
        "id": "cpd04645",
        "inchikey": "YZTMOTXOTDTVTA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Irbesartan",
        "notes": [
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        "pka": "1:17:4.29",
        "pkb": "1:14:-0.99;1:16:-3.28;1:22:4.08",
        "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methacholine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyl-beta-methylcholine; Methacholine",
            "KEGG: C07471"
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        "charge": 1,
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        "deltagerr": 2.06,
        "formula": "C8H18NO2",
        "id": "cpd04647",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Methacholine",
        "notes": [
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            "EQ"
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        "pka": "",
        "pkb": "1:11:-7.02",
        "smiles": "CC(=O)OC(C)C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Muscarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Muscarine",
            "KEGG: C07473"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -11.98,
        "deltagerr": 2.29,
        "formula": "C9H20NO2",
        "id": "cpd04648",
        "inchikey": "UQOFGTXDASPNLL-XHNCKOQMSA-N",
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        "mass": 174.0,
        "name": "Muscarine",
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        "pka": "1:11:14.11",
        "pkb": "1:8:-4.23;1:11:-3.19",
        "smiles": "C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pilocarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pilocarpine",
            "KEGG: C07474"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.21,
        "formula": "C11H16N2O2",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 208.0,
        "name": "Pilocarpine",
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.08;1:15:6.37",
        "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lobeline",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Lobeline; Lobeline",
            "KEGG: C07475"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 285.75,
        "deltagerr": 2.53,
        "formula": "C22H28NO2",
        "id": "cpd04650",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 337.0,
        "name": "Lobeline",
        "notes": [
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            "EQU"
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        "pka": "1:8:16.33;1:24:14.43",
        "pkb": "1:9:-8.25;1:11:8.77;1:24:-3.05",
        "smiles": "C[NH+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hmccm",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-5-methyl-cis,cis-muconate",
            "BiGG: hmccm",
            "KEGG: C07478",
            "iJN746: hmccm"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 0.56,
        "formula": "C7H6O5",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-Hydroxy-5-methyl-cis,cis-muconate",
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            "EQU"
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        "pka": "1:5:4.09;1:10:11.82;1:11:3.16",
        "pkb": "1:10:-6.17",
        "smiles": "C/C(=C/C=C(/O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "2omcm",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-5-methyl-2-oxo-3-hex-3-ene-1,6-dioate; (E)-5-methyl-2-oxo-3-hex-3-enedioate; 2-Oxo-5-methyl-cis-muconate; 2-oxo-5-methyl-muconate; 5-methyl-2-oxo-3-hexene-1,6-dioate",
            "BiGG: 2omcm",
            "KEGG: C07479",
            "MetaCyc: CPD-9164",
            "iJN746: 2omcm"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 0.56,
        "formula": "C7H6O5",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-Oxo-5-methyl-cis-muconate",
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            "EQU"
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        "pka": "1:5:3.99;1:11:2.78",
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        "smiles": "CC(/C=C/C(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Theobromine",
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        "aliases": [
            "Name: 3,7-Dimethylxanthine; 3,7-dimethylxanthine; Theobromine; theobromine",
            "AraGEM: S_Theobromine_c",
            "CornCyc: 3-7-DIMETHYLXANTHINE",
            "KEGG: C07480",
            "MetaCyc: 3-7-DIMETHYLXANTHINE",
            "PlantCyc: 3-7-DIMETHYLXANTHINE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 77.45,
        "deltagerr": 0.96,
        "formula": "C7H8N4O2",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Theobromine",
        "notes": [
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            "EQU"
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        "pka": "1:10:9.24",
        "pkb": "1:4:-1.14;1:11:-9.77",
        "smiles": "Cn1cnc2c1c(=O)[nH]c(=O)n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caffeine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,7-Trimethylxanthine; 1,3,7-trimethylxanthine; Caffeine; caffeine",
            "AraCyc: 1-3-7-TRIMETHYLXANTHINE",
            "CornCyc: 1-3-7-TRIMETHYLXANTHINE",
            "KEGG: C07481",
            "MetaCyc: 1-3-7-TRIMETHYLXANTHINE",
            "PlantCyc: 1-3-7-TRIMETHYLXANTHINE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 110.47,
        "deltagerr": 1.22,
        "formula": "C8H10N4O2",
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        "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Caffeine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-1.16;1:8:-9.41",
        "smiles": "Cn1c(=O)c2c(ncn2C)n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Montelukast",
        "abstract_compound": null,
        "aliases": [
            "Name: Montelukast",
            "KEGG: C07482"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 391.77,
        "deltagerr": 2.85,
        "formula": "C35H35ClNO3S",
        "id": "cpd04655",
        "inchikey": "UCHDWCPVSPXUMX-TZIWLTJVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Montelukast",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:4.40;1:41:14.60",
        "pkb": "1:27:3.12;1:41:-2.97",
        "smiles": "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zaleplon",
        "abstract_compound": null,
        "aliases": [
            "Name: Zaleplon",
            "KEGG: C07484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.46,
        "deltagerr": 5.61,
        "formula": "C17H15N5O",
        "id": "cpd04656",
        "inchikey": "HUNXMJYCHXQEGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Zaleplon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:0.28;1:8:-6.89;1:21:-3.59",
        "smiles": "CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxotremorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxotremorine",
            "KEGG: C07485"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 108.5,
        "deltagerr": 5.13,
        "formula": "C12H19N2O",
        "id": "cpd04657",
        "inchikey": "RSDOPYMFZBJHRL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Oxotremorine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-2.09;1:11:8.18",
        "smiles": "O=C1CCCN1CC#CC[NH+]1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nordazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one; Desmethyldiazepam; Nordazepam",
            "KEGG: C07486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.86,
        "deltagerr": 1.6,
        "formula": "C15H11ClN2O",
        "id": "cpd04658",
        "inchikey": "AKPLHCDWDRPJGD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Nordazepam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.30",
        "pkb": "1:5:2.85;1:12:-8.98",
        "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dmpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dimethyl-4-phenylpiperazinium Iodide; DMPP; Dimethylphenylpiperazinium iodide",
            "KEGG: C07488",
            "iMO1053-PAO1: dmpp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19IN2",
        "id": "cpd04659",
        "inchikey": "XFZJGFIKQCCLGK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "DMPP",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-9.00",
        "pkb": "1:1:-3.16",
        "smiles": "C[N+]1(C)CCN(c2ccccc2)CC1.[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutethimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-2-phenylglutarimide; Glutethimide",
            "KEGG: C07489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.86,
        "deltagerr": 1.51,
        "formula": "C13H15NO2",
        "id": "cpd04660",
        "inchikey": "JMBQKKAJIKAWKF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "Glutethimide",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.69",
        "pkb": "1:16:-6.69",
        "smiles": "CCC1(c2ccccc2)CCC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichloroethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,2-Trichloroethanol; Trichloroethanol; trichloroethanol",
            "AlgaGEM: S_Trichloroethanol_c",
            "KEGG: C07490",
            "MetaCyc: CPD-9673",
            "PlantCyc: CPD-9673",
            "PoplarCyc: CPD-9673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.25,
        "deltagerr": 0.65,
        "formula": "C2H3Cl3O",
        "id": "cpd04661",
        "inchikey": "KPWDGTGXUYRARH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Trichloroethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.51",
        "pkb": "1:6:-3.89",
        "smiles": "OCC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbaryl",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbaril; Carbaryl",
            "KEGG: C07491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.34,
        "deltagerr": 2.26,
        "formula": "C12H11NO2",
        "id": "cpd04662",
        "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Carbaryl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxcarbazepine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxcarbazepine",
            "KEGG: C07492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.78,
        "deltagerr": 2.74,
        "formula": "C15H12N2O2",
        "id": "cpd04663",
        "inchikey": "CTRLABGOLIVAIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Oxcarbazepine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.18;1:17:15.97",
        "pkb": "1:18:-8.06;1:19:-4.30",
        "smiles": "NC(=O)N1c2ccccc2CC(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GP 47779",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxycarbamazepine; 10-Hydroxycarbazepine; GP 47779",
            "KEGG: C07493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.3,
        "deltagerr": 2.74,
        "formula": "C15H14N2O2",
        "id": "cpd04664",
        "inchikey": "BMPDWHIDQYTSHX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "GP 47779",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.10;1:18:15.97",
        "pkb": "1:16:-3.19;1:19:-3.70",
        "smiles": "NC(=O)N1c2ccccc2CC(O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soman",
        "abstract_compound": null,
        "aliases": [
            "Name: Soman",
            "KEGG: C07494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H16FO2P",
        "id": "cpd04665",
        "inchikey": "GRXKLBBBQUKJJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Soman",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-8.50",
        "smiles": "CC(OP(C)(=O)F)C(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroxycarbazepine",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide; 10,11-Dihydroxycarbamazepine; Dihydroxycarbazepine",
            "KEGG: C07495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.83,
        "deltagerr": 2.78,
        "formula": "C15H14N2O3",
        "id": "cpd04666",
        "inchikey": "PRGQOPPDPVELEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Dihydroxycarbazepine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.84;1:17:14.28;1:20:15.97",
        "pkb": "1:16:-3.61;1:17:-3.61;1:19:-3.84",
        "smiles": "NC(=O)N1c2ccccc2C(O)C(O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbamazepine epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbamazepine epoxide; Carbamazepine-10,11-epoxide",
            "AlgaGEM: S_Carbamazepine_45_10_44_11_45_epoxide_c",
            "KEGG: C07496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.66,
        "deltagerr": 3.72,
        "formula": "C15H12N2O2",
        "id": "cpd04667",
        "inchikey": "ZRWWEEVEIOGMMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Carbamazepine epoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.96",
        "pkb": "1:16:-4.68;1:18:-3.71",
        "smiles": "NC(=O)N1c2ccccc2C2OC2c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malathion",
        "abstract_compound": null,
        "aliases": [
            "Name: Malathion; carbetox; carbofos; carbophos; cythion; karbofos; malathion; mercaptothion; phosphothion; prioderm; sadophos",
            "KEGG: C07497",
            "MetaCyc: CPD-13116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19O6PS2",
        "id": "cpd04668",
        "inchikey": "JXSJBGJIGXNWCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Malathion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-7.45;1:13:-6.82",
        "smiles": "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malaoxon",
        "abstract_compound": null,
        "aliases": [
            "Name: Malaoxon",
            "KEGG: C07498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19O7PS",
        "id": "cpd04669",
        "inchikey": "WSORODGWGUUOBO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Malaoxon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-7.41;1:11:-8.38;1:13:-6.80",
        "smiles": "CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylethylmalonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenyl-2-ethylmalondiamide; PEMA; Phenylethylmalonamide",
            "KEGG: C07499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.35,
        "deltagerr": 1.47,
        "formula": "C11H14N2O2",
        "id": "cpd04670",
        "inchikey": "JFZHPFOXAAIUMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Phenylethylmalonamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.73;1:11:16.34",
        "pkb": "1:8:-5.63;1:10:-6.58",
        "smiles": "CCC(C(N)=O)(C(N)=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vigabatrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vigabatrin; vigabatrin",
            "KEGG: C07500",
            "MetaCyc: VIGABATRIN",
            "PlantCyc: VIGABATRIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.01,
        "deltagerr": 0.51,
        "formula": "C6H11NO2",
        "id": "cpd04671",
        "inchikey": "PJDFLNIOAUIZSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Vigabatrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.61",
        "pkb": "1:4:9.91",
        "smiles": "C=CC([NH3+])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Felbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Felbamate",
            "AlgaGEM: S_Felbamate_c",
            "KEGG: C07501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.2,
        "deltagerr": 1.51,
        "formula": "C11H14N2O4",
        "id": "cpd04672",
        "inchikey": "WKGXYQFOCVYPAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Felbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.98;1:16:15.46",
        "pkb": "",
        "smiles": "NC(=O)OCC(COC(N)=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Topiramate",
        "abstract_compound": null,
        "aliases": [
            "Name: Topiramate",
            "KEGG: C07502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21NO8S",
        "id": "cpd04673",
        "inchikey": "KJADKKWYZYXHBB-XBWDGYHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Topiramate",
        "notes": [
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        ],
        "pka": "1:22:11.09",
        "pkb": "1:3:-5.01;1:4:-3.72;1:6:-6.03;1:10:-4.60;1:11:-4.20;1:16:-5.45",
        "smiles": "CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiagabine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tiagabine",
            "KEGG: C07503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.54,
        "deltagerr": 2.89,
        "formula": "C20H25NO2S2",
        "id": "cpd04674",
        "inchikey": "PBJUNZJWGZTSKL-MRXNPFEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Tiagabine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:4.14",
        "pkb": "1:17:9.26",
        "smiles": "Cc1ccsc1C(=CCC[NH+]1CCC[C@@H](C(=O)[O-])C1)c1sccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zonisamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Zonisamide",
            "KEGG: C07504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8N2O3S",
        "id": "cpd04675",
        "inchikey": "UBQNRHZMVUUOMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Zonisamide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.84",
        "pkb": "1:5:-1.75",
        "smiles": "NS(=O)(=O)Cc1noc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethosuximide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethosuximide",
            "KEGG: C07505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.3,
        "deltagerr": 1.31,
        "formula": "C7H11NO2",
        "id": "cpd04676",
        "inchikey": "HAPOVYFOVVWLRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Ethosuximide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.73",
        "pkb": "1:7:-6.60",
        "smiles": "CCC1(C)CC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propantheline",
        "abstract_compound": null,
        "aliases": [
            "Name: Propantheline",
            "KEGG: C07506"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 16.01,
        "deltagerr": 3.52,
        "formula": "C23H30NO3",
        "id": "cpd04677",
        "inchikey": "VVWYOYDLCMFIEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Propantheline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.63",
        "pkb": "1:10:-7.20;1:11:-3.71",
        "smiles": "CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pirenzepine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pirenzepine",
            "KEGG: C07508"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 284.67,
        "deltagerr": 3.99,
        "formula": "C19H22N5O2",
        "id": "cpd04678",
        "inchikey": "RMHMFHUVIITRHF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Pirenzepine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.78;1:18:16.04",
        "pkb": "1:15:0.68;1:16:-4.99;1:20:-0.41;1:23:7.20",
        "smiles": "C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacetylmonoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Butanedione monoxime; Diacetylmonoxime",
            "KEGG: C07509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.42,
        "deltagerr": 3.25,
        "formula": "C4H7NO2",
        "id": "cpd04679",
        "inchikey": "FSEUPUDHEBLWJY-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "Diacetylmonoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.50",
        "pkb": "1:3:-0.54",
        "smiles": "CC(=O)/C(C)=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexamethonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexamethonium",
            "KEGG: C07510"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 110.62,
        "deltagerr": 3.95,
        "formula": "C12H30N2",
        "id": "cpd04680",
        "inchikey": "VZJFGSRCJCXDSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Hexamethonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCCCCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Versamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mecamylamine; Versamine",
            "KEGG: C07511"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H22N",
        "id": "cpd04681",
        "inchikey": "IMYZQPCYWPFTAG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Versamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:10.88",
        "smiles": "C[NH2+]C1(C)C2CCC(C2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetraethylammonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetraethylammonium",
            "KEGG: C07512"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 53.28,
        "deltagerr": 2.01,
        "formula": "C8H20N",
        "id": "cpd04682",
        "inchikey": "CBXCPBUEXACCNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Tetraethylammonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC[N+](CC)(CC)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methoxamine",
            "KEGG: C07513"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 74.64,
        "deltagerr": 1.78,
        "formula": "C11H18NO3",
        "id": "cpd04683",
        "inchikey": "WJAJPNHVVFWKKL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Methoxamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.61",
        "pkb": "1:7:-4.61;1:9:-5.23;1:12:-3.41;1:15:9.28",
        "smiles": "COc1ccc(OC)c(C(O)C(C)[NH3+])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amphetamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-amphetamine; Amphetamine; CPD-20952; L-amphetamine; levamphetamine",
            "KEGG: C07514",
            "MetaCyc: CPD-20952; CPD-7659"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 164.85,
        "deltagerr": 0.69,
        "formula": "C9H14N",
        "id": "cpd04684",
        "inchikey": "KWTSXDURSIMDCE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Amphetamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:10.01",
        "smiles": "CC([NH3+])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halothane",
        "abstract_compound": null,
        "aliases": [
            "Name: Halothane",
            "KEGG: C07515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HBrClF3",
        "id": "cpd04685",
        "inchikey": "BCQZXOMGPXTTIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Halothane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FC(F)(F)C(Cl)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enflurane",
        "abstract_compound": null,
        "aliases": [
            "Name: Enflurane",
            "KEGG: C07516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2ClF5O",
        "id": "cpd04686",
        "inchikey": "JPGQOUSTVILISH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Enflurane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.98",
        "smiles": "FC(F)OC(F)(F)C(F)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxyflurane",
        "abstract_compound": null,
        "aliases": [
            "Name: Methoxyflurane",
            "KEGG: C07517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4Cl2F2O",
        "id": "cpd04687",
        "inchikey": "RFKMCNOHBTXSMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Methoxyflurane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.53",
        "smiles": "COC(F)(F)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoflurane",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoflurane",
            "KEGG: C07518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2ClF5O",
        "id": "cpd04688",
        "inchikey": "PIWKPBJCKXDKJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Isoflurane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-4.72",
        "smiles": "FC(F)OC(Cl)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desflurane",
        "abstract_compound": null,
        "aliases": [
            "Name: Desflurane",
            "KEGG: C07519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2F6O",
        "id": "cpd04689",
        "inchikey": "DPYMFVXJLLWWEU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Desflurane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:18.87",
        "pkb": "1:6:-4.81",
        "smiles": "FC(F)OC(F)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sevoflurane",
        "abstract_compound": null,
        "aliases": [
            "Name: Sevoflurane",
            "KEGG: C07520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3F7O",
        "id": "cpd04690",
        "inchikey": "DFEYYRMXOJXZRJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Sevoflurane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.07",
        "pkb": "1:4:-4.48",
        "smiles": "FCOC(C(F)(F)F)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiopental",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiopental",
            "KEGG: C07521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N2O2S",
        "id": "cpd04691",
        "inchikey": "IUJDSEJGGMCXSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Thiopental",
        "notes": [
            "GC"
        ],
        "pka": "1:6:7.20;1:8:10.72",
        "pkb": "1:7:-7.96",
        "smiles": "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etomidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester; Etomidate",
            "KEGG: C07522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.53,
        "deltagerr": 1.44,
        "formula": "C14H16N2O2",
        "id": "cpd04692",
        "inchikey": "NPUKDXXFDDZOKR-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Etomidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:4.25;1:16:-8.54",
        "smiles": "CCOC(=O)c1cncn1[C@H](C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propofol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diisopropylphenol; 2,6-diisopropylphenol; Ampofol; Dipravan; Diprivan; Disoprivan; Disoprofol; Fresofol; Propofol; Propofolum; diisopropylphenol; propofol",
            "KEGG: C07523",
            "MetaCyc: CPD-11437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.19,
        "deltagerr": 1.05,
        "formula": "C12H18O",
        "id": "cpd04693",
        "inchikey": "OLBCVFGFOZPWHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Propofol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.98",
        "pkb": "1:6:-4.98",
        "smiles": "CC(C)c1cccc(C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Midazolam",
        "abstract_compound": null,
        "aliases": [
            "Name: Midazolam; buccolam; mezolam; midazolam",
            "KEGG: C07524",
            "MetaCyc: CPD-20500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.82,
        "deltagerr": 3.36,
        "formula": "C18H13ClFN3",
        "id": "cpd04694",
        "inchikey": "DDLIGBOFAVUZHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Midazolam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:3.41;1:21:6.19",
        "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketamine",
            "KEGG: C07525"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 170.11,
        "deltagerr": 2.12,
        "formula": "C13H17ClNO",
        "id": "cpd04695",
        "inchikey": "YQEZLKZALYSWHR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Ketamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.77",
        "pkb": "1:5:7.16;1:9:-8.01",
        "smiles": "C[NH2+]C1(c2ccccc2Cl)CCCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amethocaine; Tetracaine",
            "KEGG: C07526"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -20.08,
        "deltagerr": 1.7,
        "formula": "C15H25N2O2",
        "id": "cpd04696",
        "inchikey": "GKCBAIGFKIBETG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Tetracaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-8.55;1:12:3.48;1:13:8.42",
        "smiles": "CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzocaine; Ethyl aminobenzoate",
            "KEGG: C07527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.05,
        "deltagerr": 0.83,
        "formula": "C9H11NO2",
        "id": "cpd04697",
        "inchikey": "BLFLLBZGZJTVJG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Benzocaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-8.13;1:12:2.78",
        "smiles": "CCOC(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mepivacaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mepivacaine",
            "KEGG: C07528"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 228.61,
        "deltagerr": 2.32,
        "formula": "C15H23N2O",
        "id": "cpd04698",
        "inchikey": "INWLQCZOYSRPNW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Mepivacaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.62",
        "pkb": "1:11:-5.15;1:13:7.25",
        "smiles": "Cc1cccc(C)c1NC(=O)C1CCCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Marcaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bupivacaine; Marcaine",
            "KEGG: C07529"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 292.13,
        "deltagerr": 2.36,
        "formula": "C18H29N2O",
        "id": "cpd04699",
        "inchikey": "LEBVLXFERQHONN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Marcaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.62",
        "pkb": "1:2:8.00;1:8:-4.86",
        "smiles": "CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etidocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Etidocaine",
            "KEGG: C07530"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 12.25,
        "deltagerr": 1.82,
        "formula": "C17H29N2O",
        "id": "cpd04700",
        "inchikey": "VTUSIVBDOCDNHS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Etidocaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.62",
        "pkb": "1:11:-4.73;1:13:8.59",
        "smiles": "CCC[NH+](CC)C(CC)C(=O)Nc1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prilocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Prilocaine",
            "KEGG: C07531"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 207.58,
        "deltagerr": 1.49,
        "formula": "C13H21N2O",
        "id": "cpd04701",
        "inchikey": "MVFGUOIZUNYYSO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Prilocaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.51",
        "pkb": "1:10:-5.55;1:12:8.82",
        "smiles": "CCC[NH2+]C(C)C(=O)Nc1ccccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ropivacaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ropivacaine",
            "KEGG: C07532"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 35.39,
        "deltagerr": 1.74,
        "formula": "C17H27N2O",
        "id": "cpd04702",
        "inchikey": "ZKMNUMMKYBVTFN-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Ropivacaine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.62",
        "pkb": "1:11:7.82;1:20:-4.86",
        "smiles": "CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenalterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Prenalterol",
            "KEGG: C07533"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 101.07,
        "deltagerr": 1.52,
        "formula": "C12H20NO3",
        "id": "cpd04703",
        "inchikey": "ADUKCCWBEDSMEB-NSHDSACASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Prenalterol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.11;1:12:14.09",
        "pkb": "1:4:-5.20;1:10:-5.89;1:12:-3.20;1:13:9.47",
        "smiles": "CC(C)[NH2+]C[C@H](O)COc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethinylestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Ethinyl estradiol; Ethinyl estradiol; Ethinylestradiol; Ethynyl estradiol",
            "KEGG: C07534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.09,
        "deltagerr": 6.83,
        "formula": "C20H24O2",
        "id": "cpd04704",
        "inchikey": "BFPYWIDHMRZLRN-SLHNCBLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Ethinylestradiol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.33;1:22:17.59",
        "pkb": "1:21:-5.45;1:22:-1.66",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzpyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene; Benzpyrene",
            "AlgaGEM: S_Benzpyrene_c",
            "KEGG: C07535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd04705",
        "inchikey": "FMMWHPNWAFZXNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Benzpyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: Amobarbital; amobarbital; amytal",
            "AraCyc: CPD-5742",
            "CornCyc: CPD-5742",
            "EcoCyc: CPD-5742",
            "KEGG: C07536",
            "MetaCyc: CPD-5742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.99,
        "deltagerr": 1.29,
        "formula": "C11H18N2O3",
        "id": "cpd04706",
        "inchikey": "VIROVYVQCGLCII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Amobarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.63;1:14:0.83",
        "pkb": "1:8:-2.97",
        "smiles": "CCC1(CCC(C)C)C(=O)NC([O-])=[NH+]C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylmorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylmorphine",
            "KEGG: C07537"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO3",
        "id": "cpd04707",
        "inchikey": "OGDVEMNWJVYAJL-LEPYJNQMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Ethylmorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.78",
        "pkb": "1:10:-5.74;1:16:9.19;1:18:-3.33;1:20:-5.01",
        "smiles": "CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzfetamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzfetamine; Benzphetamine; N-benzylmethamphetamin; benzphetamine; benzylamphetamine",
            "KEGG: C07538",
            "MetaCyc: CPD-10530"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.72,
        "deltagerr": 1.97,
        "formula": "C17H22N",
        "id": "cpd04708",
        "inchikey": "YXKTVDFXDRQTKV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Benzfetamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:9.72",
        "smiles": "CC(Cc1ccccc1)[NH+](C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminopyrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Dimethylaminoantipyrine; Aminopyrine",
            "KEGG: C07539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.05,
        "deltagerr": 2.1,
        "formula": "C13H17N3O",
        "id": "cpd04709",
        "inchikey": "RMMXTBMQSGEXHJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Aminopyrine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-3.50;1:15:3.66",
        "smiles": "Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylergoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methylergoline",
            "KEGG: C07540"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N2",
        "id": "cpd04710",
        "inchikey": "NNDATQSUZGLGQT-BXUZGUMPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "6-Methylergoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.35",
        "pkb": "1:14:8.71",
        "smiles": "C[NH+]1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lysergic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (8R)-9,10-didehydro-6-methylergoline-8-carboxylate; Lysergic acid; lysergate; lysergic acid",
            "KEGG: C07541",
            "MetaCyc: CPD-12364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H16N2O2",
        "id": "cpd04711",
        "inchikey": "ZAGRKAFMISFKIO-LNUXAPHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Lysergic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.03;1:19:3.65",
        "pkb": "1:14:8.26",
        "smiles": "C[NH+]1CC(C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LSD",
        "abstract_compound": null,
        "aliases": [
            "Name: LSD; Lysergic acid diethylamide; Lysergide; lysergic acid diethylamide",
            "KEGG: C07542",
            "MetaCyc: CPD-14458"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N3O",
        "id": "cpd04712",
        "inchikey": "VAYOSLLFUXYJDT-RDTXWAMCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "LSD",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.02",
        "pkb": "1:14:7.98;1:20:-1.35",
        "smiles": "CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ergonovine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ergometrine; Ergonovine; ergometrine",
            "KEGG: C07543",
            "MetaCyc: CPD-14457"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24N3O2",
        "id": "cpd04713",
        "inchikey": "WVVSZNPYNCNODU-XTQGRXLLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Ergonovine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:17.06;1:17:15.94;1:24:15.00",
        "pkb": "1:8:7.93;1:18:-1.65;1:24:-2.75",
        "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ergotamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ergotamine; ergopeptine; ergotamin; ergotamine",
            "KEGG: C07544",
            "MetaCyc: CPD-12363"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H36N5O5",
        "id": "cpd04714",
        "inchikey": "XCGSFFUVFURLIX-VFGNJEKYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "Ergotamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.02;1:20:11.64;1:26:18.85;1:43:9.70",
        "pkb": "1:13:7.78;1:19:-2.95;1:22:-7.10;1:30:-4.10;1:43:-5.12",
        "smiles": "C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Ergocryptine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Ergocryptine",
            "KEGG: C07545"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H42N5O5",
        "id": "cpd04715",
        "inchikey": "YDOTUXAWKBPQJW-NSLWYYNWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "alpha-Ergocryptine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.84;1:14:11.71;1:33:17.03;1:38:9.70",
        "pkb": "1:4:-7.11;1:15:-3.26;1:18:-2.34;1:22:7.78;1:38:-5.12",
        "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Suxamethonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Succinylcholine; Suxamethonium",
            "KEGG: C07546"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -39.98,
        "deltagerr": 4.04,
        "formula": "C14H30N2O4",
        "id": "cpd04716",
        "inchikey": "AXOIZCJOOAYSMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Suxamethonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-6.75;1:11:-7.37",
        "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tubocurarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tubocurarine",
            "KEGG: C07547"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H42N2O6",
        "id": "cpd04717",
        "inchikey": "JFJZZMVDLULRGK-URLMMPGGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Tubocurarine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.57;1:14:9.14;1:22:8.54",
        "pkb": "1:14:-5.46;1:17:-4.94;1:22:-6.32;1:24:-3.85;1:25:7.98;1:39:-4.38;1:42:-5.56",
        "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atracurium",
        "abstract_compound": null,
        "aliases": [
            "Name: Atracurium",
            "KEGG: C07548"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H72N2O12",
        "id": "cpd04718",
        "inchikey": "YXSLJKQTIDHPOT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 928.0,
        "name": "Atracurium",
        "notes": [
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        ],
        "pka": "1:2:19.62;1:43:19.02",
        "pkb": "1:15:-4.51;1:28:-4.11;1:30:-4.80;1:57:-5.76;1:63:-5.36;1:65:-5.07",
        "smiles": "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxacurium",
        "abstract_compound": null,
        "aliases": [
            "Name: Doxacurium",
            "KEGG: C07549"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H78N2O16",
        "id": "cpd04719",
        "inchikey": "GBLRQXKSCRCLBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1034.0,
        "name": "Doxacurium",
        "notes": [
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        ],
        "pka": "1:2:18.41;1:46:19.01",
        "pkb": "1:21:-4.51;1:29:-4.13;1:30:-5.04;1:65:-5.32;1:68:-4.79;1:69:-5.70",
        "smiles": "COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mivacurium",
        "abstract_compound": null,
        "aliases": [
            "Name: Mivacurium",
            "KEGG: C07550"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H80N2O14",
        "id": "cpd04720",
        "inchikey": "ILVYCEVXHALBSC-OTBYEXOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1028.0,
        "name": "Mivacurium",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.59;1:48:19.19",
        "pkb": "1:18:-4.81;1:22:-4.52;1:26:-4.12;1:27:-5.37;1:62:-5.77;1:65:-5.08",
        "smiles": "COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pancuronium",
        "abstract_compound": null,
        "aliases": [
            "Name: Pancuronium",
            "KEGG: C07551"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H60N2O4",
        "id": "cpd04721",
        "inchikey": "GVEAYVLWDAFXET-XGHATYIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.0,
        "name": "Pancuronium",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:26:-7.32;1:39:-6.72",
        "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldrin",
            "KEGG: C07552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8Cl6",
        "id": "cpd04722",
        "inchikey": "QBYJBZPUGVGKQQ-VFBQXPTHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Aldrin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vecuronium",
        "abstract_compound": null,
        "aliases": [
            "Name: Vecuronium",
            "KEGG: C07553"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H58N2O4",
        "id": "cpd04723",
        "inchikey": "BGSZAXLLHYERSY-XQIGCQGXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "Vecuronium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-6.89;1:31:9.65;1:39:-7.60",
        "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[NH+]1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pipecuronium",
        "abstract_compound": null,
        "aliases": [
            "Name: Pipecuronium",
            "KEGG: C07554"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H62N4O4",
        "id": "cpd04724",
        "inchikey": "OWWLUIWOFHMHOQ-XGHATYIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.0,
        "name": "Pipecuronium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:4.71;1:25:-7.76;1:29:5.31;1:38:-7.16",
        "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Nitroanisole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitroanisole; 4-methoxynitrobenzene; 4-nitroanisole; 4-nitrophenyl methyl ether; p-Nitroanisole; p-methoxynitrobenzene; p-nitroanisole",
            "KEGG: C07555",
            "MetaCyc: CPD-17561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO3",
        "id": "cpd04725",
        "inchikey": "BNUHAJGCKIQFGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "p-Nitroanisole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-4.86",
        "smiles": "COc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rocuronium",
        "abstract_compound": null,
        "aliases": [
            "Name: Rocuronium",
            "KEGG: C07556"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H54N2O4",
        "id": "cpd04726",
        "inchikey": "YXRDKMPIGHSVRX-OOJCLDBCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "Rocuronium",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.59",
        "pkb": "1:18:-2.98;1:19:7.96;1:27:-7.00;1:36:-8.33",
        "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H]([NH+]6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TCDD",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,7,8-Tetrachlorodibenzo-p-dioxin; 2,3,7,8-Tetrachlorodibenzodioxin; PCDD 48; TCDD; Tetrachlorodibenzodioxin",
            "KEGG: C07557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.6,
        "deltagerr": 2.06,
        "formula": "C12H4Cl4O2",
        "id": "cpd04727",
        "inchikey": "HGUFODBRKLSHSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "TCDD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.49;1:5:-4.23",
        "smiles": "Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methitural",
        "abstract_compound": null,
        "aliases": [
            "Name: Methitural",
            "KEGG: C07558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N2O2S2",
        "id": "cpd04728",
        "inchikey": "KEMCRVSPPRNENL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Methitural",
        "notes": [
            "GC"
        ],
        "pka": "1:6:7.20;1:8:10.72",
        "pkb": "1:7:-8.00",
        "smiles": "CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorphentermine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorphentermine",
            "KEGG: C07559"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 172.5,
        "deltagerr": 1.15,
        "formula": "C10H15ClN",
        "id": "cpd04729",
        "inchikey": "ZCKAMNXUHHNZLN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Chlorphentermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.24",
        "smiles": "CC(C)([NH3+])Cc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methaqualone",
        "abstract_compound": null,
        "aliases": [
            "Name: Methaqualone",
            "KEGG: C07560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 199.13,
        "deltagerr": 1.34,
        "formula": "C16H14N2O",
        "id": "cpd04730",
        "inchikey": "JEYCTXHKTXCGPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Methaqualone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:1.18",
        "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrachloromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: CCl4; CT; Carbon tetrachloride; Tetrachloromethane; carbon chloride; carbon tet; carbon tetrachloride; carbona; methane tetrachloride; perchorormethane; tetrachloromethane; tetrachorocarbon",
            "KEGG: C07561",
            "MetaCyc: CPD-842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.78,
        "deltagerr": 0.71,
        "formula": "CCl4",
        "id": "cpd04731",
        "inchikey": "VZGDMQKNWNREIO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Tetrachloromethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ropinirole",
        "abstract_compound": null,
        "aliases": [
            "Name: Ropinirole",
            "KEGG: C07564"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 18.16,
        "deltagerr": 2.0,
        "formula": "C16H25N2O",
        "id": "cpd04732",
        "inchikey": "UHSKFQJFRQCDBE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Ropinirole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.27;1:7:17.38",
        "pkb": "1:12:-5.41;1:13:10.17",
        "smiles": "CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetanilide",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9NO",
        "id": "cpd04733",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "Acetanilide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Pimozide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pimozide",
            "KEGG: C07566"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 314.32,
        "deltagerr": 3.04,
        "formula": "C28H30F2N3O",
        "id": "cpd04734",
        "inchikey": "YVUQSNJEYSNKRX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Pimozide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:12.90",
        "pkb": "1:19:8.38;1:27:-4.48",
        "smiles": "O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sertindole",
        "abstract_compound": null,
        "aliases": [
            "Name: Sertindole",
            "KEGG: C07567"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 329.45,
        "deltagerr": 3.48,
        "formula": "C24H27ClFN4O",
        "id": "cpd04735",
        "inchikey": "GZKLJWGUPQBVJQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Sertindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:14.33",
        "pkb": "1:17:8.56;1:30:-2.38",
        "smiles": "O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ziprasidone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ziprasidone",
            "KEGG: C07568"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.94,
        "deltagerr": 3.44,
        "formula": "C21H22ClN4OS",
        "id": "cpd04736",
        "inchikey": "MVWVFYHBGMAFLY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Ziprasidone",
        "notes": [
            "GC"
        ],
        "pka": "1:25:12.21;1:26:17.05",
        "pkb": "1:4:2.03;1:15:7.09;1:28:-5.69",
        "smiles": "O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propylthiouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: Procasil; Propacil; Propycil; Propylthiouracil; Prothiucil; Prothiurone; Prothycil; Prothyran; Protiural; Thiuragyl; propylthiouracil",
            "KEGG: C07569",
            "MetaCyc: CPD-11429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2OS",
        "id": "cpd04737",
        "inchikey": "KNAHARQHSZJURB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Propylthiouracil",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.89;1:8:8.09",
        "pkb": "1:9:-2.92",
        "smiles": "CCCc1cc(=O)[nH]c(=S)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mirtazapine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine; Mirtazapine; Remeron; mirtazapine",
            "KEGG: C07570",
            "MetaCyc: CPD-20632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.43,
        "deltagerr": 3.06,
        "formula": "C17H19N3",
        "id": "cpd04738",
        "inchikey": "RONZAEMNMFQXRA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Mirtazapine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:5.36;1:18:6.67",
        "smiles": "CN1CCN2c3ncccc3Cc3ccccc3C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluvoxamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluvoxamine; fluvoxamine",
            "KEGG: C07571",
            "MetaCyc: CPD-20520"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22F3N2O2",
        "id": "cpd04739",
        "inchikey": "CJOFXWAVKWHTFT-XSFVSMFZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Fluvoxamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:1.53;1:17:8.86;1:21:-4.13",
        "smiles": "COCCCC/C(=N\\OCC[NH3+])c1ccc(C(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citalopram",
        "abstract_compound": null,
        "aliases": [
            "Name: Citalopram",
            "AlgaGEM: S_Citalopram_c",
            "JP_Creinhardtii_MSB: M_cital_c; M_cital_e",
            "KEGG: C07572"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 22.21,
        "deltagerr": 5.63,
        "formula": "C20H22FN2O",
        "id": "cpd04740",
        "inchikey": "WSEQXVZVJXJVFP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Citalopram",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-4.27;1:22:9.78",
        "smiles": "C[NH+](C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prontosil",
        "abstract_compound": null,
        "aliases": [
            "Name: Prontosil; Prontosil rubrum; Sulfamidochrysoidine",
            "KEGG: C07573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N5O2S",
        "id": "cpd04741",
        "inchikey": "ABBQGOCHXSPKHJ-WUKNDPDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Prontosil",
        "notes": [
            "GC"
        ],
        "pka": "1:14:18.06;1:16:10.03",
        "pkb": "1:2:-5.36;1:5:0.59;1:14:-1.97;1:20:3.43",
        "smiles": "Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tartrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acid Yellow 23; FD &amp, C Yellow no. 5; Food yellow No.4; Tartrazine; tartrazine",
            "KEGG: C07574",
            "MetaCyc: CPD-10425"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -217.13,
        "deltagerr": 4.72,
        "formula": "C16H8N4O9S2",
        "id": "cpd04742",
        "inchikey": "LJBGRBQJPZVCBQ-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Tartrazine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.97;1:17:1.78;1:22:-2.09;1:31:-2.59;2:1:3.09;3:1:3.09;4:1:3.09",
        "pkb": "1:4:-8.35;1:15:-3.13",
        "smiles": "O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=N\\[N-]c1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phencyclidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phencyclidine",
            "KEGG: C07575"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 307.05,
        "deltagerr": 3.17,
        "formula": "C17H26N",
        "id": "cpd04743",
        "inchikey": "JTJMJGYZQZDUJJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Phencyclidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:10.56",
        "smiles": "c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psilocybin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-dimethylaminoethyl)indol-4-yl dihydrogen phosphate; 3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate; 4-phosphoryloxy-N,N-dimethyltryptamine; O-phosphoryl-4-hydroxy-N,N-dimethyltryptamine; Psilocybin; Psilocybine; indocybin; psilocybin",
            "KEGG: C07576",
            "MetaCyc: CPD-20576"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -182.89,
        "deltagerr": 1.96,
        "formula": "C12H16N2O4P",
        "id": "cpd04744",
        "inchikey": "QVDSEJDULKLHCG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Psilocybin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:17.31;1:15:1.74;1:16:6.71",
        "pkb": "1:14:9.54",
        "smiles": "C[NH+](C)CCc1c[nH]c2cccc(OP(=O)([O-])[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Methylenedioxymethamphetamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Methylenedioxymethamphetamine; MDMA; N-Methyl-3,4-methylenedioxyamphetamine",
            "KEGG: C07577"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 96.64,
        "deltagerr": 1.51,
        "formula": "C11H16NO2",
        "id": "cpd04745",
        "inchikey": "SHXWCVYOXRDMCX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "3,4-Methylenedioxymethamphetamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.82;1:6:-4.94;1:12:10.14",
        "smiles": "C[NH2+]C(C)Cc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabidiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-methyl-6-prop-1-en-2-yl-1-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol; CBD; Cannabidiol; cannabidiol",
            "KEGG: C07578",
            "MetaCyc: CPD-7173",
            "PlantCyc: CPD-7173"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 269.63,
        "deltagerr": 2.5,
        "formula": "C21H30O2",
        "id": "cpd04746",
        "inchikey": "QHMBSVQNZZTUGM-ZWKOTPCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Cannabidiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.13;1:13:10.58",
        "pkb": "1:11:-5.72;1:13:-5.72",
        "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cannabinol",
            "KEGG: C07580"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 228.6,
        "deltagerr": 2.8,
        "formula": "C21H26O2",
        "id": "cpd04747",
        "inchikey": "VBGLYOIFKLUMQG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Cannabinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.32",
        "pkb": "1:10:-4.92;1:13:-5.81",
        "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pteridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pteridine; pteridine",
            "KEGG: C07581",
            "MetaCyc: CPD-15307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.72,
        "deltagerr": 1.12,
        "formula": "C6H4N4",
        "id": "cpd04748",
        "inchikey": "CPNGPNLZQNNVQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Pteridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-3.01;1:6:-6.62;1:7:2.47",
        "smiles": "c1cnc2ncncc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pteroic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate; Pteroic acid; pteroate",
            "KEGG: C07582",
            "MetaCyc: PTEROATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -0.82,
        "deltagerr": 2.95,
        "formula": "C14H11N6O3",
        "id": "cpd04749",
        "inchikey": "JOAQINSXLLMRCV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Pteroic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.37;1:13:16.29;1:14:17.41;1:22:4.73",
        "pkb": "1:3:2.67;1:6:-3.95;1:8:-7.59;1:9:-6.50;1:13:-8.80;1:14:0.81",
        "smiles": "Nc1nc(O)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenindione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenyl-1,3-indandione; Phenindione",
            "KEGG: C07584"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.4,
        "deltagerr": 1.96,
        "formula": "C15H9O2",
        "id": "cpd04750",
        "inchikey": "UQHSNYDGEQJACR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Phenindione",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.92",
        "pkb": "1:8:-7.50;1:10:-8.57",
        "smiles": "O=C1c2ccccc2C(=O)[C-]1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylisoniazid",
        "abstract_compound": null,
        "aliases": [
            "Name: (N)1-Acetylisoniazid; N-Acetylisoniazid",
            "KEGG: C07585"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.39,
        "deltagerr": 1.12,
        "formula": "C8H9N3O2",
        "id": "cpd04751",
        "inchikey": "CVBGNAKQQUWBQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "N-Acetylisoniazid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.06;1:9:11.43",
        "pkb": "1:10:3.19;1:13:-5.51",
        "smiles": "CC(=O)NNC(=O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenofibrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenofibrate",
            "KEGG: C07586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.88,
        "deltagerr": 1.87,
        "formula": "C20H21ClO4",
        "id": "cpd04752",
        "inchikey": "YMTINGFKWWXKFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Fenofibrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.18;1:14:-4.93;1:20:-7.79",
        "smiles": "CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salicylurate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-Hydroxybenzoyl)-glycine; Salicylurate; Salicyluric acid",
            "KEGG: C07588"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.92,
        "deltagerr": 0.74,
        "formula": "C9H8NO4",
        "id": "cpd04753",
        "inchikey": "ONJSZLXSECQROL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Salicylurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.98;1:8:8.20;1:13:3.27",
        "pkb": "1:6:-1.85;1:8:-6.23",
        "smiles": "O=C([O-])CNC(=O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Celecoxib",
        "abstract_compound": null,
        "aliases": [
            "Name: Celecoxib",
            "KEGG: C07589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H14F3N3O2S",
        "id": "cpd04754",
        "inchikey": "RZEKVGVHFLEQIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Celecoxib",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.60",
        "pkb": "1:3:-0.41",
        "smiles": "Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rofecoxib",
        "abstract_compound": null,
        "aliases": [
            "Name: Rofecoxib",
            "KEGG: C07590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H14O4S",
        "id": "cpd04755",
        "inchikey": "RZJQGNCSTQAWON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Rofecoxib",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.12;1:22:16.20",
        "pkb": "1:6:-6.99",
        "smiles": "CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenacetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetophenetidin; Phenacetin; phenacetin",
            "KEGG: C07591",
            "MetaCyc: CPD-15515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.12,
        "deltagerr": 1.08,
        "formula": "C10H13NO2",
        "id": "cpd04756",
        "inchikey": "CPJSUEIXXCENMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Phenacetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.98",
        "pkb": "1:10:-4.24;1:11:-5.00",
        "smiles": "CCOc1ccc(NC(C)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colchicine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-colchicin; (S)-colchicina; (S)-colchicine; Colchicine; colchicin; colchicina; colchicine; colsaloid; condylon; spindle poison",
            "KEGG: C07592",
            "MetaCyc: CPD-9785",
            "PlantCyc: CPD-9785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.91,
        "deltagerr": 3.47,
        "formula": "C22H25NO6",
        "id": "cpd04757",
        "inchikey": "IAKHMKGGTNLKSZ-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Colchicine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.56;1:26:15.06",
        "pkb": "1:11:-4.75;1:12:-5.14;1:13:-4.29;1:23:-5.59;1:24:-6.32;1:29:-1.16",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rotenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Rotenone; rotenone",
            "CornCyc: CPD-5741",
            "KEGG: C07593",
            "MetaCyc: CPD-5741",
            "PlantCyc: CPD-5741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.59,
        "deltagerr": 5.02,
        "formula": "C23H22O6",
        "id": "cpd04758",
        "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Rotenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.99",
        "pkb": "1:6:-5.68;1:13:-4.20;1:19:-5.26;1:21:-4.94;1:23:-7.90;1:26:-4.62",
        "smiles": "C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrethrin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrethrin I; pyrethrin I",
            "KEGG: C07594",
            "MetaCyc: CPD-13655",
            "PlantCyc: CPD-13655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.04,
        "deltagerr": 2.37,
        "formula": "C21H28O3",
        "id": "cpd04759",
        "inchikey": "ROVGZAWFACYCSP-NLWUQAMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Pyrethrin I",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.47",
        "pkb": "1:10:-7.41;1:20:-5.95",
        "smiles": "C=C/C=C\\CC1=C(C)[C@@H](OC(=O)C2[C@@H](C=C(C)C)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HLo7",
        "abstract_compound": null,
        "aliases": [
            "Name: HLo7",
            "KEGG: C07596"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.46,
        "deltagerr": 7.05,
        "formula": "C15H16I2N5O4",
        "id": "cpd04760",
        "inchikey": "ABYVDBPOASKQRT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "HLo7",
        "notes": [
            "GC"
        ],
        "pka": "1:13:5.73;1:16:18.65;1:18:8.14;1:23:12.31;2:1:-9.00;3:1:-9.00",
        "pkb": "1:10:-2.27;1:15:0.80;1:24:-0.87",
        "smiles": "NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2/C=N\\[O-])cc1.[I-].[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferxa",
        "abstract_compound": null,
        "aliases": [
            "Name: Desferal-iron(III); Ferrioxamine; Ferroxamine; ferroxamine",
            "BiGG: feoxam",
            "EcoCyc: CPD0-2124",
            "KEGG: C07597",
            "MetaCyc: CPD0-2124",
            "iAF1260: feoxam"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H46FeN6O8",
        "id": "cpd04761",
        "inchikey": "QWFYLURKISIKPH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "Ferroxamine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.33;1:38:13.73",
        "pkb": "1:1:-4.81;1:7:-6.87;1:14:-5.88;1:19:-1.35;1:39:-1.95;1:40:10.21",
        "smiles": "CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCC[NH3+])O[Fe+3](O1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Succimer",
        "abstract_compound": null,
        "aliases": [
            "Name: Succimer; meso-2,3-Dimercaptosuccinic acid",
            "KEGG: C07598"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -114.13,
        "deltagerr": 1.66,
        "formula": "C4H4O4S2",
        "id": "cpd04762",
        "inchikey": "ACTRVOBWPAIOHC-XIXRPRMCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Succimer",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.32;1:6:10.09;1:7:3.37;1:9:5.45",
        "pkb": "",
        "smiles": "O=C([O-])[C@H](S)[C@H](S)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxypurinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Alloxanthine; Oxipurinol; Oxypurinol",
            "KEGG: C07599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.95,
        "deltagerr": 2.75,
        "formula": "C5H4N4O2",
        "id": "cpd04763",
        "inchikey": "HXNFUBHNUDHIGC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Oxypurinol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:8.20;1:10:12.65;1:11:14.40",
        "pkb": "1:8:1.19;1:9:-3.14;1:10:-5.61;1:11:-7.97",
        "smiles": "Oc1nc(O)c2cn[nH]c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propene-1-sulfinothioic acid S-2-propenyl ester; Allicin; DADSO; S-Allyl acrylo-1-sulphinothioate; allicin; allylthiosulphinic acid allyl ester; diallyl thiosulfinate; diallyldisulfid-S-oxid",
            "AraCyc: CPD-9275",
            "CornCyc: CPD-9275",
            "KEGG: C07600",
            "MetaCyc: CPD-9275",
            "PlantCyc: CPD-9275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10OS2",
        "id": "cpd04764",
        "inchikey": "JDLKFOPOAOFWQN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Allicin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.68",
        "smiles": "C=CCSS(=O)CC=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginkgolide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginkgolide A",
            "KEGG: C07601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O9",
        "id": "cpd04765",
        "inchikey": "FPUXKXIZEIDQKW-MSAFPSTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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            "MetaCyc: CPD-9562",
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            "KEGG: C07611"
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    {
        "abbreviation": "Carbimazole",
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            "KEGG: C07615"
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            "KEGG: C07616"
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        "abbreviation": "Diethylstilbestrol",
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    {
        "abbreviation": "Methallenestril",
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            "KEGG: C07621"
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        "abbreviation": "Vfend",
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        "aliases": [
            "Name: Vfend; Voriconazole",
            "KEGG: C07622"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H14F3N5O",
        "id": "cpd04785",
        "inchikey": "BCEHBSKCWLPMDN-MGPLVRAMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Vfend",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.70",
        "pkb": "1:5:-3.81;1:15:0.06;1:17:-7.41;1:22:2.01;1:25:-6.02",
        "smiles": "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abacavir",
        "abstract_compound": null,
        "aliases": [
            "Name: Abacavir",
            "KEGG: C07624"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 124.21,
        "deltagerr": 3.39,
        "formula": "C14H19N6O",
        "id": "cpd04786",
        "inchikey": "MCGSCOLBFJQGHM-SCZZXKLOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Abacavir",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.24;1:15:16.71;1:21:15.41",
        "pkb": "1:4:0.74;1:6:-5.40;1:7:-6.76;1:8:5.80;1:15:-7.00;1:21:-2.61",
        "smiles": "Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroquine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroquine",
            "KEGG: C07625"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 87.17,
        "deltagerr": 2.36,
        "formula": "C18H28ClN3",
        "id": "cpd04787",
        "inchikey": "WHTVZRBIWZFKQO-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Chloroquine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-5.56;1:7:10.32;1:15:7.29",
        "smiles": "CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amodiaquine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amodiachin; Amodiachinum; Amodiaquin; Amodiaquine; Camochin; Camoquin; Camoquinal; Camoquine; Flavoquine; Miaquin; amodiaquine",
            "KEGG: C07626",
            "MetaCyc: CPD-10889"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.44,
        "deltagerr": 2.57,
        "formula": "C20H23ClN3O",
        "id": "cpd04788",
        "inchikey": "OVCDSSHSILBFBN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Amodiaquine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.10",
        "pkb": "1:5:-6.34;1:8:6.46;1:20:10.17;1:21:-6.40",
        "smiles": "CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primaquine",
        "abstract_compound": null,
        "aliases": [
            "Name: Primaquine",
            "KEGG: C07627"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 236.94,
        "deltagerr": 1.54,
        "formula": "C15H22N3O",
        "id": "cpd04789",
        "inchikey": "INDBQLZJXZLFIT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Primaquine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.11",
        "pkb": "1:4:0.60;1:6:4.09;1:12:-6.60;1:18:10.20",
        "smiles": "COc1cc(NC(C)CCC[NH3+])c2ncccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethisterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethisterone; Dimethisterone anhydrous",
            "KEGG: C07628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.9,
        "deltagerr": 8.26,
        "formula": "C23H32O2",
        "id": "cpd04790",
        "inchikey": "LVHOURKCKUYIGK-RGUJTQARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Dimethisterone",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.43;1:19:17.84",
        "pkb": "1:19:-1.56;1:25:-4.91",
        "smiles": "CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desogestrel",
        "abstract_compound": null,
        "aliases": [
            "Name: Desogestrel",
            "KEGG: C07629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.02,
        "deltagerr": 7.51,
        "formula": "C22H30O",
        "id": "cpd04791",
        "inchikey": "RPLCPCMSCLEKRS-BPIQYHPVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Desogestrel",
        "notes": [
            "GC"
        ],
        "pka": "1:19:17.99",
        "pkb": "1:19:-1.49",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfadoxine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfadoxine",
            "KEGG: C07630"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N4O4S",
        "id": "cpd04792",
        "inchikey": "PNINERDQRBFDQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Sulfadoxine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:6.12",
        "pkb": "1:4:-6.20;1:6:-9.38;1:9:3.44;1:21:1.82",
        "smiles": "COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proguanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroguanide; N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide; Proguanil",
            "KEGG: C07631"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 41.72,
        "deltagerr": 3.32,
        "formula": "C11H18ClN5",
        "id": "cpd04793",
        "inchikey": "SSOLNOMRVKKSON-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Proguanil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-8.44;1:11:8.18;1:13:-5.34;1:14:10.40",
        "smiles": "CC(C)NC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: Androstane-3,17-diol; Androstanediol",
            "KEGG: C07632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd04794",
        "inchikey": "CBMYJHIOYJEBSB-UNPXRYTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Androstanediol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.38;1:21:18.30",
        "pkb": "1:19:-0.76;1:21:-1.48",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mefloquine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mefloquine",
            "KEGG: C07633"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H17F6N2O",
        "id": "cpd04795",
        "inchikey": "XEEQGYMUWCZPDN-DOMZBBRYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Mefloquine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.79",
        "pkb": "1:4:-0.85;1:18:-3.33;1:23:9.46",
        "smiles": "O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halofantrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Halofantrine",
            "KEGG: C07634"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H31Cl2F3NO",
        "id": "cpd04796",
        "inchikey": "FOHHNHSLJDZUGQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "Halofantrine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.47",
        "pkb": "1:23:-3.03;1:25:10.05",
        "smiles": "CCCC[NH+](CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epiandrosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxy-5alpha-androstan-17-one; Epiandrosterone; epiandrosterone",
            "BiGG: eandrstrn",
            "KEGG: C07635",
            "MetaCyc: CPD-13750"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd04797",
        "inchikey": "QGXBDMJGAMFCBF-LUJOEAJASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Epiandrosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.30",
        "pkb": "1:19:-7.48;1:21:-1.36",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iodoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodoquinol",
            "KEGG: C07636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.23,
        "deltagerr": 2.41,
        "formula": "C9H5I2NO",
        "id": "cpd04798",
        "inchikey": "UXZFQZANDVDGMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Iodoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:7.39",
        "pkb": "1:10:3.34;1:11:-6.43",
        "smiles": "Oc1c(I)cc(I)c2cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diloxanide furoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diloxanide furoate",
            "KEGG: C07637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.65,
        "deltagerr": 2.21,
        "formula": "C14H11Cl2NO4",
        "id": "cpd04799",
        "inchikey": "BDYYDXJSHYEDGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Diloxanide furoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.09",
        "pkb": "1:17:-7.66;1:19:-3.10",
        "smiles": "CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Semustine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea; Methyl-CCNU; Semustine",
            "KEGG: C07640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18ClN3O2",
        "id": "cpd04801",
        "inchikey": "FVLVBPDQNARYJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Semustine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.15",
        "pkb": "1:15:-5.35",
        "smiles": "CC1CCC(NC(=O)N(CCCl)N=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiotepa",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiotepa",
            "KEGG: C07641"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N3PS",
        "id": "cpd04802",
        "inchikey": "FOCVUCIESVLUNU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Thiotepa",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-0.30;1:3:-1.27;1:4:-4.74",
        "smiles": "S=P(N1CC1)(N1CC1)N1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triethylenemelamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Tris(1-aziridinyl)-s-triazine; Triethylenemelamine; Trisaziridinyltriazine",
            "KEGG: C07642"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 174.44,
        "deltagerr": 5.59,
        "formula": "C9H13N6",
        "id": "cpd04803",
        "inchikey": "IUCJMVBFZDHPDX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Triethylenemelamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.43;1:4:1.82;1:10:8.48",
        "smiles": "C1CN1c1nc(N2CC2)[nH+]c(N2CC2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxycyclophosphamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxycyclophosphamide",
            "AlgaGEM: S_4_45_Hydroxycyclophosphamide_c",
            "KEGG: C07643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15Cl2N2O3P",
        "id": "cpd04804",
        "inchikey": "RANONBLIHMVXAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "4-Hydroxycyclophosphamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.07;1:13:13.07",
        "pkb": "1:13:-3.34",
        "smiles": "O=P1(N(CCCl)CCCl)NC(O)CCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Ketocyclophosphamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Ketocyclophosphamide",
            "AlgaGEM: S_4_45_Ketocyclophosphamide_c",
            "KEGG: C07644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13Cl2N2O3P",
        "id": "cpd04805",
        "inchikey": "VBMZHOCORXMDJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "4-Ketocyclophosphamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.91",
        "pkb": "1:13:-9.38",
        "smiles": "O=C1CCOP(=O)(N(CCCl)CCCl)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldophosphamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldophosphamide",
            "AlgaGEM: S_Aldophosphamide_c",
            "AraGEM: S_Aldophosphamide_c",
            "KEGG: C07645",
            "iRS1563: M_C07645_c",
            "iRS1597: C07645_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15Cl2N2O3P",
        "id": "cpd04806",
        "inchikey": "QMGUSPDJTPDFSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Aldophosphamide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.10;1:13:16.75",
        "pkb": "1:15:-7.00",
        "smiles": "NP(=O)(OCCC=O)N(CCCl)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxyphosphamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxycyclophosphamide; Carboxyphosphamide",
            "KEGG: C07646"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14Cl2N2O4P",
        "id": "cpd04807",
        "inchikey": "QLAKAJLYYGOZQL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Carboxyphosphamide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.11;1:15:4.49",
        "pkb": "",
        "smiles": "NP(=O)(OCCC(=O)[O-])N(CCCl)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphamide mustard",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphamide mustard; Phosphoramide mustard",
            "KEGG: C07647"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10Cl2N2O2P",
        "id": "cpd04808",
        "inchikey": "RJXQSIKBGKVNRT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Phosphamide mustard",
        "notes": [
            "GC"
        ],
        "pka": "1:6:5.43",
        "pkb": "",
        "smiles": "NP(=O)([O-])N(CCCl)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-mercaptoguanine; 6-thioguanine; Thioguanine; thioguanine",
            "AraCyc: CPD-5721",
            "BiGG: tgua",
            "EcoCyc: CPD-5721",
            "KEGG: C07648",
            "MetaCyc: CPD-5721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.78,
        "deltagerr": 3.78,
        "formula": "C5H5N5S",
        "id": "cpd04809",
        "inchikey": "UHLHHUAQNRJGFS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Thioguanine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.02;1:10:7.43;1:11:18.41",
        "pkb": "1:6:1.52;1:9:-1.65;1:11:-7.31",
        "smiles": "NC1=[NH+]C2=NC=NC2C([S-])=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-FU",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-FU; 5-Fluorouracil; 5-fluorouracil; Fluorouracil",
            "AlgaGEM: S_5_45_FU_c",
            "BiGG: 5flura",
            "EcoCyc: CPD0-1327",
            "KEGG: C07649",
            "MetaCyc: CPD0-1327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.84,
        "deltagerr": 1.33,
        "formula": "C4H3FN2O2",
        "id": "cpd04810",
        "inchikey": "GHASVSINZRGABV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "5-FU",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:7.18;1:8:12.01",
        "pkb": "1:4:-7.97",
        "smiles": "O=c1[nH]cc(F)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gemcitabine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gemcitabine",
            "KEGG: C07650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11F2N3O4",
        "id": "cpd04811",
        "inchikey": "SDUQYLNIPVEERB-QPPQHZFASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Gemcitabine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.49;1:14:11.52;1:17:14.68;1:18:19.33",
        "pkb": "1:4:-4.84;1:11:3.65;1:14:-4.32;1:17:-2.98",
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "WR 1065",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(3-Aminopropyl)amino]ethanethiol; WR 1065",
            "KEGG: C07651"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 156.14,
        "deltagerr": 1.4,
        "formula": "C5H16N2S",
        "id": "cpd04812",
        "inchikey": "YHPLKWQJMAYFCN-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "WR 1065",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.43",
        "pkb": "1:2:10.85;1:7:8.32",
        "smiles": "[NH3+]CCC[NH2+]CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RU-486",
        "abstract_compound": null,
        "aliases": [
            "Name: Mifepristone; RU-486",
            "KEGG: C07652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.79,
        "deltagerr": 6.79,
        "formula": "C29H35NO2",
        "id": "cpd04813",
        "inchikey": "VKHAHZOOUSRJNA-GCNJZUOMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "RU-486",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.46;1:32:12.87",
        "pkb": "1:26:-4.74;1:28:4.89;1:32:-3.73",
        "smiles": "CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flutamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Flutamide",
            "KEGG: C07653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11F3N2O3",
        "id": "cpd04814",
        "inchikey": "MKXKFYHWDHIYRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Flutamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.81",
        "pkb": "1:13:-3.72",
        "smiles": "CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metacycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline; 6-methylene-5-hydroxytetracycline; 6-methylene-5-oxytetracycline; 6-methyleneoxytetracycline; Metacycline; Methacycline; methacycline; methacyclinum; rondomycin",
            "KEGG: C07654",
            "MetaCyc: CPD-19277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.44,
        "deltagerr": 4.94,
        "formula": "C22H22N2O8",
        "id": "cpd04815",
        "inchikey": "MHIGBKBJSQVXNH-IWVLMIASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "Metacycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:9.14;1:23:7.32;1:25:15.76;1:27:3.22;1:28:14.53;1:30:11.99",
        "pkb": "1:22:-6.32;1:23:-6.09;1:27:-6.49;1:28:-3.09;1:29:8.30;1:30:-4.36",
        "smiles": "C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptobiosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptobiosamine",
            "KEGG: C07655"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -54.53,
        "deltagerr": 1.29,
        "formula": "C13H24NO9",
        "id": "cpd04816",
        "inchikey": "UNTJYOFZBHSHIU-HXYRURAXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Streptobiosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.10;1:11:12.90;1:12:14.63;1:14:16.58;1:18:15.13;1:21:11.17",
        "pkb": "1:3:-6.58;1:5:8.08;1:8:-3.51;1:11:-3.63;1:12:-2.98;1:18:-3.24;1:21:-4.47",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@@H](C=O)[C@@](O)(C=O)[C@H](C)O)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin C1",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin C1; gentamicin C1; gentamycin C1",
            "KEGG: C07656",
            "MetaCyc: CPD-14213"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -187.34,
        "deltagerr": 3.83,
        "formula": "C21H48N5O7",
        "id": "cpd04817",
        "inchikey": "CEAZRRDELHUEMR-CAMVTXANSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Gentamicin C1",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.55;1:16:13.84;1:20:13.16",
        "pkb": "1:14:-3.78;1:16:-3.42;1:17:7.57;1:19:9.15;1:20:-3.63;1:21:9.56;1:31:10.12;1:33:8.69",
        "smiles": "C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Netilmicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Netilmicin",
            "KEGG: C07657"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -173.39,
        "deltagerr": 3.66,
        "formula": "C21H46N5O7",
        "id": "cpd04818",
        "inchikey": "CIDUJQMULVCIBT-MQDUPKMGSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Netilmicin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.16;1:19:12.55;1:33:13.84",
        "pkb": "1:6:9.32;1:8:-3.63;1:15:8.48;1:19:-3.78;1:24:9.80;1:27:8.93;1:31:7.26;1:33:-3.42",
        "smiles": "CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfadiazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfadiazine; sulfadiazine",
            "KEGG: C07658",
            "MetaCyc: CPD-20940"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9N4O2S",
        "id": "cpd04819",
        "inchikey": "SEJJCMKIFGUACV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Sulfadiazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:6.99",
        "pkb": "1:12:-2.89;1:13:-7.90;1:14:2.01",
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfathalidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid; Phthalylsulfathiazole; Sulfathalidine",
            "KEGG: C07659"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H11N3O5S2",
        "id": "cpd04820",
        "inchikey": "HGFBJLWPYUPIED-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "Sulfathalidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.55;1:19:6.77;1:23:2.91",
        "pkb": "1:8:-4.35;1:24:0.59",
        "smiles": "O=C([O-])c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levofloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Levofloxacin; Ofloxacin S-(-)-form",
            "KEGG: C07660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20FN3O4",
        "id": "cpd04821",
        "inchikey": "GSDSWSVVBLHKDQ-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Levofloxacin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:5.35",
        "pkb": "1:4:-6.73;1:6:-5.19;1:25:6.72",
        "smiles": "C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AM 1155",
        "abstract_compound": null,
        "aliases": [
            "Name: AM 1155; Gatifloxacin",
            "KEGG: C07661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.27,
        "deltagerr": 2.63,
        "formula": "C19H22FN3O4",
        "id": "cpd04822",
        "inchikey": "XUBOMFCQGDBHNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "AM 1155",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:5.49",
        "pkb": "1:2:-1.85;1:16:-7.90;1:26:8.82",
        "smiles": "COc1c(N2CC[NH2+]C(C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sparfloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sparfloxacin; cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8- difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid; cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid",
            "KEGG: C07662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.65,
        "deltagerr": 3.5,
        "formula": "C19H22F2N4O3",
        "id": "cpd04823",
        "inchikey": "DZZWHBIBMUVIIW-DTORHVGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Sparfloxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.44;1:19:5.56",
        "pkb": "1:3:-4.28;1:14:1.68;1:24:8.88",
        "smiles": "C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H](C)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moxifloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Moxifloxacin",
            "KEGG: C07663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.14,
        "deltagerr": 3.83,
        "formula": "C21H24FN3O4",
        "id": "cpd04824",
        "inchikey": "FABPRXSRWADJSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Moxifloxacin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:5.49",
        "pkb": "1:2:-1.84;1:14:-5.84;1:27:9.51",
        "smiles": "COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trovafloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Trovafloxacin",
            "KEGG: C07664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H15F3N4O3",
        "id": "cpd04825",
        "inchikey": "WVPSKSLAZQPAKQ-CDMJZVDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Trovafloxacin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:5.22",
        "pkb": "1:4:0.95;1:13:-8.97;1:30:9.62",
        "smiles": "[NH3+][C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethionamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ethyl-4-thiopyridylamide; Ethionamide; ethionamide",
            "KEGG: C07665",
            "MetaCyc: CPD-19988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N2S",
        "id": "cpd04826",
        "inchikey": "AEOCXXJPGCBFJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Ethionamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.89",
        "pkb": "1:9:5.00",
        "smiles": "CCc1cc(C(N)=S)ccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dapsone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-sulfonylbis(4-aminobenzene); 4,4'-Sulfonylbisbenzenamine; 4,4'-dapsone; 4,4'-diaminodiphenyl sulfone; 4,4'-sulfonylbisaniline; 4-(4-amino-benzenesulfonyl)-phenylamine; Dapsone; Diaphenylsulfone; dapsone",
            "KEGG: C07666",
            "MetaCyc: CPD-20638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12N2O2S",
        "id": "cpd04827",
        "inchikey": "MQJKPEGWNLWLTK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Dapsone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:2.39;1:17:1.57",
        "smiles": "Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gossypol",
        "abstract_compound": null,
        "aliases": [
            "Name: Gossypol; gossypol",
            "KEGG: C07667",
            "MetaCyc: CPD-9526",
            "PlantCyc: CPD-9526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.58,
        "deltagerr": 5.87,
        "formula": "C30H30O8",
        "id": "cpd04828",
        "inchikey": "KVKZRURZHVRGNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Gossypol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.84;1:14:12.23;1:18:8.32;1:24:13.16;1:34:7.80;1:36:11.63",
        "pkb": "1:13:-6.15;1:14:-6.49;1:18:-6.34;1:19:-7.06;1:24:-6.15;1:34:-6.34;1:35:-7.66;1:36:-6.49",
        "smiles": "Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(O)cc2c(C=O)c(O)c(O)c(C(C)C)c2c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apraclonidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Apraclonidine",
            "KEGG: C07668"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 64.05,
        "deltagerr": 2.12,
        "formula": "C9H11Cl2N4",
        "id": "cpd04829",
        "inchikey": "IEJXVRYNEISIKR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Apraclonidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-3.95;1:12:8.48;1:13:3.01",
        "smiles": "Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glimepiride",
        "abstract_compound": null,
        "aliases": [
            "Name: Glimepiride",
            "KEGG: C07669"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33N4O5S",
        "id": "cpd04830",
        "inchikey": "OYBFYGOUEFZYBD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "Glimepiride",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.54;1:8:14.59;1:22:4.32;1:26:18.07",
        "pkb": "1:6:-3.68",
        "smiles": "CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCC(C)CC3)cc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Repaglinide",
        "abstract_compound": null,
        "aliases": [
            "Name: Repaglinide",
            "KEGG: C07670"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 293.86,
        "deltagerr": 2.37,
        "formula": "C27H35N2O4",
        "id": "cpd04831",
        "inchikey": "FAEKWTJYAYMJKF-QHCPKHFHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "Repaglinide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.25;1:31:3.68",
        "pkb": "1:3:4.82;1:19:-2.35;1:28:-4.91",
        "smiles": "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histrelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Histrelin",
            "KEGG: C07671"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -107.86,
        "deltagerr": 7.63,
        "formula": "C66H87N18O12",
        "id": "cpd04832",
        "inchikey": "HHXHVIJIIXKSOE-RHVPLEPXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1323.0,
        "name": "Histrelin",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.01;1:26:12.49;1:37:11.00;1:57:9.49",
        "pkb": "1:30:6.65;1:57:-5.96;1:59:5.91;1:89:-1.00;1:95:11.59",
        "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biguanide",
        "abstract_compound": null,
        "aliases": [
            "Name: Biguanide; Guanylguanidine",
            "KEGG: C07672"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 0.78,
        "deltagerr": 2.9,
        "formula": "C2H9N5",
        "id": "cpd04833",
        "inchikey": "XNCOSPRUTUOJCJ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Biguanide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.20",
        "pkb": "1:2:-6.18;1:4:12.06;1:7:10.11",
        "smiles": "NC(=[NH2+])NC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DBI",
        "abstract_compound": null,
        "aliases": [
            "Name: DBI; Phenformin",
            "KEGG: C07673"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 44.08,
        "deltagerr": 3.08,
        "formula": "C10H17N5",
        "id": "cpd04834",
        "inchikey": "ICFJFFQQTFMIBG-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "DBI",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.18",
        "pkb": "1:8:-5.00;1:12:11.97;1:14:-9.80;1:15:9.87",
        "smiles": "NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buformin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Butylbiguanide; Buformin",
            "KEGG: C07674"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10.45,
        "deltagerr": 2.99,
        "formula": "C6H17N5",
        "id": "cpd04835",
        "inchikey": "XSEUMFJMFFMCIU-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Buformin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.18",
        "pkb": "1:1:-4.73;1:5:12.13;1:9:-9.86;1:10:10.07",
        "smiles": "CCCCNC(=[NH2+])NC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pioglitazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pioglitazone",
            "KEGG: C07675"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.79,
        "deltagerr": 1.98,
        "formula": "C19H19N2O3S",
        "id": "cpd04836",
        "inchikey": "HYAFETHFCAUJAY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Pioglitazone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.49;1:21:6.66",
        "pkb": "1:9:-5.49;1:14:5.60",
        "smiles": "CCc1ccc(CCOc2ccc(CC3SC(=O)[N-]C3=O)cc2)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acebutolol hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Acebutolol hydrochloride",
            "KEGG: C07677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 178.75,
        "deltagerr": 1.76,
        "formula": "C18H29ClN2O4",
        "id": "cpd04837",
        "inchikey": "KTUFKADDDORSSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Acebutolol hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.61;1:13:14.56;1:15:13.91;2:1:-7.00",
        "pkb": "1:4:-5.30;1:11:-7.65;1:15:-3.20;1:17:9.65;1:19:-3.79",
        "smiles": "CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenoldopam",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenoldopam",
            "KEGG: C07693"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 82.93,
        "deltagerr": 2.96,
        "formula": "C16H17ClNO3",
        "id": "cpd04838",
        "inchikey": "TVURRHSHRRELCG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Fenoldopam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:8.12;1:13:12.09;1:21:9.71",
        "pkb": "1:7:10.40;1:12:-7.03;1:13:-6.60;1:21:-5.46",
        "smiles": "Oc1ccc(C2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium nitroprusside dihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium nitroprusside dihydrate",
            "KEGG: C07695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4FeN6Na2O3",
        "id": "cpd04839",
        "inchikey": "OIRZWVYIQXBRFC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Sodium nitroprusside dihydrate",
        "notes": [
            "GC"
        ],
        "pka": "2:1:15.70;3:1:15.70;4:1:3.09;5:1:3.09",
        "pkb": "1:13:-3.29;2:1:-1.80;3:1:-1.80",
        "smiles": "N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O.O.O.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nisoldipine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nisoldipine",
            "KEGG: C07699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N2O6",
        "id": "cpd04840",
        "inchikey": "VKQFCGNPDRICFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Nisoldipine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.44",
        "pkb": "1:14:-9.02;1:17:-7.27;1:20:-6.64",
        "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moexipril",
        "abstract_compound": null,
        "aliases": [
            "Name: Moexipril",
            "KEGG: C07704"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 150.03,
        "deltagerr": 2.45,
        "formula": "C27H33N2O7",
        "id": "cpd04841",
        "inchikey": "UWWDHYUMIORJTA-HSQYWUDLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.0,
        "name": "Moexipril",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:3.46",
        "pkb": "1:12:-5.34;1:14:-4.66;1:16:-3.82;1:21:5.20;1:28:-7.47",
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perindopril",
        "abstract_compound": null,
        "aliases": [
            "Name: Perindopril",
            "KEGG: C07706"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.49,
        "deltagerr": 2.29,
        "formula": "C19H31N2O5",
        "id": "cpd04842",
        "inchikey": "IPVQLZZIHOAWMC-QXKUPLGCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Perindopril",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:3.79",
        "pkb": "1:10:-2.84;1:15:5.48;1:22:-7.46",
        "smiles": "CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perindopril erbumine",
        "abstract_compound": null,
        "aliases": [
            "Name: Perindopril erbumine",
            "KEGG: C07707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.57,
        "deltagerr": 2.39,
        "formula": "C23H43N3O5",
        "id": "cpd04843",
        "inchikey": "IYNMDWMQHSMDDE-MHXJNQAMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Perindopril erbumine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:3.79",
        "pkb": "1:10:-2.84;1:15:5.48;1:22:-7.46;2:5:10.65",
        "smiles": "CC(C)(C)[NH3+].CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miglitol",
        "abstract_compound": null,
        "aliases": [
            "Name: Miglitol",
            "KEGG: C07708"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -14.62,
        "deltagerr": 1.84,
        "formula": "C8H18NO5",
        "id": "cpd04844",
        "inchikey": "IBAQFPQHRJAVAV-ULAWRXDQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Miglitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.02;1:11:15.28;1:12:12.90;1:13:15.83;1:14:14.80",
        "pkb": "1:1:7.60;1:10:-3.47;1:11:-2.79;1:12:-3.34;1:13:-2.54;1:14:-3.61",
        "smiles": "OCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Candesartan cilexetil",
        "abstract_compound": null,
        "aliases": [
            "Name: Candesartan cilexetil",
            "KEGG: C07709"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.81,
        "deltagerr": 4.04,
        "formula": "C33H33N6O6",
        "id": "cpd04845",
        "inchikey": "LVUPDYIQDZQHFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Candesartan cilexetil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:4.23",
        "pkb": "1:7:1.45;1:11:-9.49;1:15:-8.15;1:23:-5.72;1:39:-0.96;1:43:-3.25",
        "smiles": "CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Telmisartan",
        "abstract_compound": null,
        "aliases": [
            "Name: Telmisartan",
            "KEGG: C07710"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 423.1,
        "deltagerr": 2.89,
        "formula": "C33H29N4O2",
        "id": "cpd04846",
        "inchikey": "RMMXLENWKUUMAY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "Telmisartan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:3.62",
        "pkb": "1:20:5.86;1:35:4.57",
        "smiles": "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Previtamin D(3)",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z)-(3S)-9,10-seco-5(10), 6,8-cholestatrien-3-ol; Previtamin D(3); Previtamin D3; pre-vitamin D3; previtamin D3",
            "BiGG: pd3",
            "KEGG: C07711",
            "MetaCyc: CPD-10570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.44,
        "deltagerr": 3.95,
        "formula": "C27H44O",
        "id": "cpd04847",
        "inchikey": "YUGCAAVRZWBXEQ-WHTXLNIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Previtamin D(3)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.31",
        "pkb": "1:28:-1.35",
        "smiles": "CC1=C(/C=C\\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secalciferol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24,25-dihydroxycalciol; (3R,5Z,7E,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol; 24(R),25-Dihydroxyvitamin D3; 24R,25-dihydroxyvitamin D3; Secalciferol; secalciferol",
            "BiGG: 2425dhvitd3",
            "KEGG: C07712",
            "MetaCyc: CPD-13032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.38,
        "deltagerr": 7.53,
        "formula": "C27H44O3",
        "id": "cpd04848",
        "inchikey": "FCKJYANJHNLEEP-QJQBGXGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Secalciferol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.85;1:27:15.33;1:29:18.38",
        "pkb": "1:21:-3.23;1:27:-3.09;1:29:-1.32",
        "smiles": "C=C1CC[C@H](O)C/C1=C\\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrendipine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrendipine",
            "KEGG: C07713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20N2O6",
        "id": "cpd04849",
        "inchikey": "PVHUJELLJLJGLN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Nitrendipine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.47",
        "pkb": "1:11:-8.89;1:14:-7.27;1:17:-6.64",
        "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosorbide mononitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Isosorbide mononitrate",
            "KEGG: C07714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9NO6",
        "id": "cpd04850",
        "inchikey": "YWXYYJSYQOXTPL-SLPGGIOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "Isosorbide mononitrate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.34",
        "pkb": "1:4:-3.90;1:6:-4.54;1:8:-6.14;1:10:-3.53",
        "smiles": "O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Methylenebiphenyl; 2,2'-methylenebiphenyl; 2,3-benzindene; 9H-Fluorene; Diphenylenemethane; Fluorene; alpha-diphenylenemethane-9H-fluorene; diphenylenemethane; fluorene; o-Biphenylenemethane; o-biphenylmethane",
            "AlgaGEM: S_Fluorene_c",
            "AraGEM: S_Fluorene_c",
            "KEGG: C07715",
            "Maize_C4GEM: S_Fluorene_c",
            "MetaCyc: FLUORENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 156.79,
        "deltagerr": 2.87,
        "formula": "C13H10",
        "id": "cpd04851",
        "inchikey": "NIHNNTQXNPWCJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Fluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.93",
        "pkb": "",
        "smiles": "c1ccc2c(c1)Cc1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxyfluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyfluorene; 3,4-dihydroxyfluorene",
            "AraGEM: S_3_44_4_45_Dihydroxyfluorene_c",
            "KEGG: C07717",
            "MetaCyc: 3-4DHFLUORENE",
            "iRS1563: M_C07717_c",
            "iRS1597: C07717_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.3,
        "deltagerr": 3.42,
        "formula": "C13H10O2",
        "id": "cpd04852",
        "inchikey": "OOGFPMKHMOAMMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "3,4-Dihydroxyfluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.93;1:10:9.22;1:14:12.62",
        "pkb": "1:10:-6.39;1:14:-6.28",
        "smiles": "Oc1ccc2c(c1O)-c1ccccc1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid; 2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid; 2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoate",
            "KEGG: C07718",
            "MetaCyc: 2OXO1YLIDENE",
            "iRS1563: M_C07718_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -57.6,
        "deltagerr": 2.81,
        "formula": "C13H9O4",
        "id": "cpd04853",
        "inchikey": "XWPYRLHJCKHRRG-IEESQIRDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.84;1:16:3.36;1:17:11.59",
        "pkb": "1:10:-5.78;1:17:-6.14",
        "smiles": "O=C([O-])/C(O)=C/C=C1\\C(=O)Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Formyl-1-indanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Formyl-1-indanone; 2-formyl-1-indanone",
            "KEGG: C07719",
            "MetaCyc: 2F1INDANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.77,
        "deltagerr": 1.44,
        "formula": "C10H8O2",
        "id": "cpd04854",
        "inchikey": "NWROWRUAPHQSLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "2-Formyl-1-indanone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.76",
        "pkb": "1:10:-8.15;1:12:-7.07",
        "smiles": "O=CC1Cc2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-1-indanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-1-indanone; 3-hydroxy-1-indanone",
            "KEGG: C07720",
            "MetaCyc: 3H1INDANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.48,
        "deltagerr": 2.12,
        "formula": "C9H8O2",
        "id": "cpd04855",
        "inchikey": "UOBZGMJWBBQSLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "3-Hydroxy-1-indanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.04;1:11:14.05",
        "pkb": "1:10:-7.53;1:11:-3.20",
        "smiles": "O=C1CC(O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(1R,2S)-cis-3,4-Dihydroxy-3,4-dihyd",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1R,2S)-cis-3,4-Dihydroxy-3,4-dihyd; (+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene; (+)-(3S,4R)-cis-3,4-dihydroxy-3,4-dihydrofluorene",
            "AraGEM: S__40__43__41__45__40_3S_44_4R_41__45_cis_45_3_44_4_45_Dihydroxy_45_3_44_4_45_dihydrofluorene_c",
            "KEGG: C07721",
            "MetaCyc: 3-4DH3-4DHFLUORENE",
            "iRS1563: M_C07721_c",
            "iRS1597: C07721_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.8,
        "deltagerr": 2.52,
        "formula": "C13H12O2",
        "id": "cpd04856",
        "inchikey": "BEUONYFZDLXHIB-AAEUAGOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "(+)-(1R,2S)-cis-3,4-Dihydroxy-3,4-dihyd",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.87;1:10:13.26;1:14:14.75",
        "pkb": "1:10:-3.49;1:14:-3.35",
        "smiles": "O[C@H]1C=CC2=C(c3ccccc3C2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxy-3,4-dihydro-9-fluorenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxy-3,4-dihydro-9-fluorenone; 3,4-dihydroxy-3,4-dihydro-9-fluorenone",
            "KEGG: C07722",
            "MetaCyc: 3-4DH3-4DH9FLUORENONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.58,
        "deltagerr": 2.57,
        "formula": "C13H10O3",
        "id": "cpd04857",
        "inchikey": "NAUFEDHPWOGKDO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "3,4-Dihydroxy-3,4-dihydro-9-fluorenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.19;1:16:14.72",
        "pkb": "1:14:-7.59;1:15:-3.53;1:16:-3.35",
        "smiles": "O=C1C2=C(c3ccccc31)C(O)C(O)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-9-fluorenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-9-fluorenone; 4-hydroxy-9-fluorenone",
            "KEGG: C07723",
            "MetaCyc: 4H9FLUORENONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.5,
        "deltagerr": 3.09,
        "formula": "C13H8O2",
        "id": "cpd04858",
        "inchikey": "OZLKIIAMQWXVKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "4-Hydroxy-9-fluorenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.56",
        "pkb": "1:14:-7.56;1:15:-6.10",
        "smiles": "O=C1c2ccccc2-c2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxyfluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxyfluorene; 1,2-dihydroxyfluorene",
            "KEGG: C07724",
            "MetaCyc: 1-2DHFLUORENE",
            "iRS1563: M_C07724_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.3,
        "deltagerr": 3.42,
        "formula": "C13H10O2",
        "id": "cpd04859",
        "inchikey": "ZQLOWXRDVDYRGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "1,2-Dihydroxyfluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.78;1:13:9.29;1:15:12.65",
        "pkb": "1:13:-6.32;1:15:-6.29",
        "smiles": "Oc1ccc2c(c1O)Cc1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid",
            "KEGG: C07725",
            "iRS1563: M_C07725_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -54.33,
        "deltagerr": 2.76,
        "formula": "C13H9O4",
        "id": "cpd04860",
        "inchikey": "MZXLUQGYWMMWCS-LDABVSGMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:15:3.24;1:16:11.52",
        "pkb": "1:10:-7.43;1:16:-6.17",
        "smiles": "O=C([O-])/C(O)=C/C=C1\\Cc2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Formyl-2-indanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Formal-2-indanone; 1-Formyl-2-indanone; 1-formyl-2-indanone",
            "KEGG: C07726",
            "MetaCyc: 1F2INDANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.4,
        "deltagerr": 2.8,
        "formula": "C10H8O2",
        "id": "cpd04861",
        "inchikey": "TTZVRMUMCHLXAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "1-Formyl-2-indanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.65;1:9:7.41",
        "pkb": "1:10:-8.23;1:12:-7.15",
        "smiles": "O=CC1C(=O)Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Indanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Indanone; 2-indanone; 2H-Inden-2-one, 1,3-dihydro-",
            "KEGG: C07727",
            "MetaCyc: 2INDANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.96,
        "deltagerr": 2.12,
        "formula": "C9H8O",
        "id": "cpd04862",
        "inchikey": "UMJJFEIKYGFCAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "2-Indanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.02;1:9:17.04",
        "pkb": "1:10:-7.52",
        "smiles": "O=C1Cc2ccccc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Isochromanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydro-3H-2-benzopyran-3-one; 3-Isochromanone; 3-isochromanone",
            "KEGG: C07728",
            "MetaCyc: ISOCHROMANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.62,
        "deltagerr": 1.7,
        "formula": "C9H8O2",
        "id": "cpd04863",
        "inchikey": "ILHLUZUMRJQEAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "3-Isochromanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.10",
        "smiles": "O=C1Cc2ccccc2CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: DBF; Dibenzofuran; Diphenylene oxide; dibenzofuran; diphenylene oxide",
            "KEGG: C07729",
            "MetaCyc: CPD-926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.97,
        "deltagerr": 2.85,
        "formula": "C12H8O",
        "id": "cpd04864",
        "inchikey": "TXCDCPKCNAJMEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Dibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-2.96",
        "smiles": "c1ccc2c(c1)oc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,2E)-2-hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate; (2Z,2E)-2-hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoic acid; 2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate; 2-hydroxy-6-oxo-6-(2-hydroxyphenyl)-2,4-hexadienoate; 2-hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate; 2-hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoic acid; HOHPDA",
            "KEGG: C07731",
            "MetaCyc: CPD-928"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -45.65,
        "deltagerr": 0.98,
        "formula": "C12H9O5",
        "id": "cpd04865",
        "inchikey": "MWGXDZHCLRMDFE-OEKSYNDNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.20;1:15:11.52;1:16:2.99",
        "pkb": "1:6:-7.45;1:8:-7.21;1:15:-6.21",
        "smiles": "O=C([O-])/C(O)=C/C=C/C(=O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo-p-dioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo-p-dioxin; dibenzo-p-dioxin; dibenzo[1,4]dioxin; dibenzo[b,e]dioxin; dibenzodioxin; diphenylene dioxide; oxanthrene; phenodioxin",
            "KEGG: C07732",
            "MetaCyc: CPD-922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.37,
        "deltagerr": 1.97,
        "formula": "C12H8O2",
        "id": "cpd04866",
        "inchikey": "NFBOHOGPQUYFRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Dibenzo-p-dioxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.48;1:5:-4.22",
        "smiles": "c1ccc2c(c1)Oc1ccccc1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3-Trihydroxydiphenylether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3-THD-ether; 2,2',3-Trihydroxydiphenylether; 2,2',3-trihydroxydiphenyl-ether",
            "KEGG: C07733",
            "MetaCyc: CPD-923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.36,
        "deltagerr": 1.9,
        "formula": "C12H10O4",
        "id": "cpd04867",
        "inchikey": "XEAZDMSYJLCYDK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "2,2',3-Trihydroxydiphenylether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.62;1:12:12.18;1:14:6.62",
        "pkb": "1:2:-3.77;1:7:-6.65;1:12:-6.35;1:14:-6.33",
        "smiles": "Oc1ccccc1Oc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate; 2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate; 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate; 6-(2-hydroxyphenoxy)-2-hydroxy-muconate; 6-(2-hydroxyphenoxy)-2-hydroxy-muconic acid",
            "KEGG: C07734",
            "MetaCyc: CPD-924"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.44,
        "deltagerr": 1.02,
        "formula": "C12H9O6",
        "id": "cpd04868",
        "inchikey": "CULGWEQEASHZHP-NINQLNBYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.17;1:16:11.28;1:17:2.68",
        "pkb": "1:6:-4.35;1:11:-6.94;1:16:-6.29",
        "smiles": "O=C(/C=C\\C=C(\\O)C(=O)[O-])Oc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etidronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxyethylidene-1,1-diphosphonic acid; Ethane-1-hydroxy-1,1-bisphosphonate; Etidronic acid",
            "KEGG: C07736"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -448.03,
        "deltagerr": 0.94,
        "formula": "C2H5O7P2",
        "id": "cpd04869",
        "inchikey": "DBVJJBKOTRCVKF-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Etidronic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.33;1:6:8.15;1:7:0.70;1:9:1.46;1:10:7.44",
        "pkb": "1:5:-5.08",
        "smiles": "CC(O)(P(=O)([O-])[O-])P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disopyramide phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Disopyramide phosphate",
            "KEGG: C07740"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31N3O5P",
        "id": "cpd04870",
        "inchikey": "CGDDQFMPGMYYQP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "Disopyramide phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:12.90;1:3:1.80;1:4:6.95;2:17:16.19",
        "pkb": "2:4:2.68;2:18:-4.54;2:19:10.42",
        "smiles": "CC(C)[NH+](CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P([O-])([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moricizine",
        "abstract_compound": null,
        "aliases": [
            "Name: Moricizine",
            "KEGG: C07743"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -31.01,
        "deltagerr": 3.44,
        "formula": "C22H26N3O4S",
        "id": "cpd04871",
        "inchikey": "FUBVWMNBEHXPSU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Moricizine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.47;1:15:12.90",
        "pkb": "1:13:-4.61;1:15:-1.13;1:21:6.73;1:30:-8.30",
        "smiles": "CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinidine sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinidine sulfate; Quinidine sulfate anhydrous"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H50N4O8S",
        "id": "cpd04872",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 746.0,
        "name": "Quinidine sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Tolterodine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolterodine",
            "KEGG: C07750"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.47,
        "deltagerr": 2.19,
        "formula": "C22H32NO",
        "id": "cpd04873",
        "inchikey": "OOGJQPCLVADCPB-HXUWFJFHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Tolterodine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.28",
        "pkb": "1:2:11.01;1:19:-5.21",
        "smiles": "Cc1ccc(O)c([C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dofetilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dofetilide",
            "KEGG: C07751"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28N3O5S2",
        "id": "cpd04874",
        "inchikey": "IXTMWRCNAAVVAI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Dofetilide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:10.15;1:25:10.78",
        "pkb": "1:14:8.99;1:18:-7.12",
        "smiles": "C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alendronate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-Amino-1-hydroxybutylidene)bisphosphonic acid; (4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid; Alendronate; Alendronic acid; Arendal; alendronate",
            "KEGG: C07752",
            "MetaCyc: ALENDRONATE",
            "PlantCyc: ALENDRONATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -445.77,
        "deltagerr": 0.99,
        "formula": "C4H11NO7P2",
        "id": "cpd04875",
        "inchikey": "OGSPWJRAVKPPFI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Alendronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.14;1:6:8.13;1:7:0.69;1:13:7.43;1:14:1.45",
        "pkb": "1:4:-5.16;1:12:9.91",
        "smiles": "[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ibutilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ibutilide",
            "KEGG: C07753"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N2O3S",
        "id": "cpd04876",
        "inchikey": "ALOBUEHUHMBRLE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Ibutilide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.46;1:11:9.72",
        "pkb": "1:8:-3.01;1:14:10.40",
        "smiles": "CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium chloride; Magnesium chloride anhydrous; MgCl2; magnesium chloride",
            "AraCyc: MGCL2",
            "EcoCyc: MGCL2",
            "KEGG: C07755",
            "MetaCyc: MGCL2",
            "PlantCyc: MGCL2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl2Mg",
        "id": "cpd04877",
        "inchikey": "TWRXJAOTZQYOKJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "Magnesium chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-7.00;3:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-].[Cl-].[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-ACA",
        "abstract_compound": null,
        "aliases": [
            "Name: (7R)-7 aminocephalosporanate; (7R)-7-Aminocephalosporanate; 7-ACA; 7-Aminocephalosporanic acid; 7-Aminocephalosporinic acid",
            "KEGG: C07756",
            "MetaCyc: CPD-7271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.19,
        "deltagerr": 1.83,
        "formula": "C10H12N2O5S",
        "id": "cpd04878",
        "inchikey": "HSHGZXNAXBPPDL-HZGVNTEJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "7-ACA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:15.62;1:12:3.23",
        "pkb": "1:17:-7.01;1:18:7.39",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bendroflumethiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bendroflumethiazide",
            "KEGG: C07758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14F3N3O4S2",
        "id": "cpd04879",
        "inchikey": "HDWIHXWEUNVBIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Bendroflumethiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.83;1:10:9.98;1:20:9.04",
        "pkb": "1:4:-3.09",
        "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzthiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzthiazide",
            "KEGG: C07759"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13ClN3O4S3",
        "id": "cpd04880",
        "inchikey": "QAQGYVOIRVUOHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Benzthiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:6.45;1:17:8.98",
        "pkb": "1:3:-1.44",
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)[N-]S2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brinzolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Brinzolamide",
            "KEGG: C07760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21N3O5S3",
        "id": "cpd04881",
        "inchikey": "HCRKCZRJWPKOAR-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Brinzolamide",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.18",
        "pkb": "1:12:6.50;1:22:-4.10",
        "smiles": "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefalotin",
        "abstract_compound": null,
        "aliases": [
            "Name: Averon-1; Cefalothin; Cefalotin; Cemastin; Cephalothin; Cephalothinum; Cephalotin; Coaxin; Keflin; cephalothin",
            "EcoCyc: CPD-9229",
            "KEGG: C07761",
            "MetaCyc: CPD-9229"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.67,
        "deltagerr": 2.6,
        "formula": "C16H15N2O6S2",
        "id": "cpd04882",
        "inchikey": "XIURVHNZVLADCM-IUODEOHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "Cefalotin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.71;1:9:11.75;1:17:3.43",
        "pkb": "1:11:-3.24;1:26:-7.01",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroflumethiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroflumethiazide",
            "KEGG: C07763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8F3N3O4S2",
        "id": "cpd04883",
        "inchikey": "DMDGGSIALPNSEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Hydroflumethiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.32;1:10:10.05;1:18:9.07",
        "pkb": "1:4:-2.74",
        "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methazolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Methazolamide",
            "KEGG: C07764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N4O3S2",
        "id": "cpd04884",
        "inchikey": "FLOSMHQXBMRNHR-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Methazolamide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.50;1:12:7.21",
        "pkb": "1:4:-6.09",
        "smiles": "CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyclothiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyclothiazide",
            "KEGG: C07765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11Cl2N3O4S2",
        "id": "cpd04885",
        "inchikey": "CESYKOGBSMNBPD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Methyclothiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.54;1:18:9.29",
        "pkb": "1:3:-3.40",
        "smiles": "CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polythiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Polythiazide",
            "KEGG: C07766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13ClF3N3O4S3",
        "id": "cpd04886",
        "inchikey": "CYLWJCABXYDINA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 439.0,
        "name": "Polythiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.65;1:18:9.31",
        "pkb": "1:3:-3.14",
        "smiles": "CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichlormethiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichlormethiazide",
            "KEGG: C07767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8Cl3N3O4S2",
        "id": "cpd04887",
        "inchikey": "LMJSLTNSBFUCMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Trichlormethiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:11.04;1:8:8.32;1:16:9.53",
        "pkb": "1:5:-4.06",
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azelastine",
        "abstract_compound": null,
        "aliases": [
            "Name: Azelastine",
            "KEGG: C07768"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 87.04,
        "deltagerr": 2.77,
        "formula": "C22H25ClN3O",
        "id": "cpd04888",
        "inchikey": "MBUVEWMHONZEQD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Azelastine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:8.88;1:9:-2.00",
        "smiles": "C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulbactam",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulbactam",
            "KEGG: C07770"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10NO5S",
        "id": "cpd04889",
        "inchikey": "FKENQMMABCRJMK-RITPCOANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Sulbactam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.71;1:11:3.09",
        "pkb": "1:15:-3.84",
        "smiles": "CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tazobactam",
        "abstract_compound": null,
        "aliases": [
            "Name: Tazobactam",
            "KEGG: C07771"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N4O5S",
        "id": "cpd04890",
        "inchikey": "LPQZKKCYTLCDGQ-WEDXCCLWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Tazobactam",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.64;1:5:19.56;1:11:2.86",
        "pkb": "1:18:0.75;1:19:-9.86;1:20:-3.85",
        "smiles": "C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ambenonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Ambenonium",
            "KEGG: C07773"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 114.94,
        "deltagerr": 4.6,
        "formula": "C28H42Cl2N4O2",
        "id": "cpd04891",
        "inchikey": "OMHBPUNFVFNHJK-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "Ambenonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:17.48;1:12:11.48;1:20:17.01;1:25:17.97",
        "pkb": "1:19:-3.62",
        "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azatadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Azatadine",
            "KEGG: C07774"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 315.9,
        "deltagerr": 3.35,
        "formula": "C20H23N2",
        "id": "cpd04892",
        "inchikey": "SEBMTIQKRHYNIT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Azatadine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:4.09;1:19:7.91",
        "smiles": "C[NH+]1CCC(=C2c3ccccc3CCc3cccnc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buclizine",
        "abstract_compound": null,
        "aliases": [
            "Name: Buclizine",
            "KEGG: C07777"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 470.99,
        "deltagerr": 4.31,
        "formula": "C28H34ClN2",
        "id": "cpd04893",
        "inchikey": "MOYGZHXDRJNJEP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Buclizine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:1.67;1:17:7.60",
        "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cetirizine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cetirizine",
            "KEGG: C07778"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 237.9,
        "deltagerr": 3.82,
        "formula": "C21H25ClN2O3",
        "id": "cpd04894",
        "inchikey": "ZKLPARSLTMPFCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Cetirizine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:3.59",
        "pkb": "1:14:1.55;1:17:7.42;1:23:-6.39",
        "smiles": "O=C([O-])COCC[NH+]1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emedastine",
        "abstract_compound": null,
        "aliases": [
            "Name: Emedastine",
            "KEGG: C07785"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 103.74,
        "deltagerr": 2.76,
        "formula": "C17H27N4O",
        "id": "cpd04895",
        "inchikey": "KBUZBQVCBVDWKX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Emedastine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:8.66;1:13:5.37;1:20:-4.25",
        "smiles": "CCOCCn1c(N2CCC[NH+](C)CC2)nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Olopatadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Olopatadine",
            "KEGG: C07789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.34,
        "deltagerr": 3.83,
        "formula": "C21H23NO3",
        "id": "cpd04896",
        "inchikey": "JBIMVDZLSHOPLA-LSCVHKIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Olopatadine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:3.78",
        "pkb": "1:1:-4.88;1:23:9.76",
        "smiles": "C[NH+](C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)[O-])cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenindamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenindamine",
            "KEGG: C07790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 126.27,
        "deltagerr": 2.75,
        "formula": "C19H20N",
        "id": "cpd04897",
        "inchikey": "ISFHAYSTHMVOJR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Phenindamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.62",
        "pkb": "1:12:9.00",
        "smiles": "C[NH+]1CCC2=C(C1)C(c1ccccc1)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naratriptan",
        "abstract_compound": null,
        "aliases": [
            "Name: Naratriptan",
            "KEGG: C07792"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26N3O2S",
        "id": "cpd04898",
        "inchikey": "AMKVXSZCKVJAGH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Naratriptan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:17.11;1:13:11.55",
        "pkb": "1:20:9.18",
        "smiles": "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroergotamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroergotamine; dihydroergotamine",
            "KEGG: C07798",
            "MetaCyc: CPD-14462"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H38N5O5",
        "id": "cpd04899",
        "inchikey": "LUZRJRNZXALNLM-JGRZULCMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.0,
        "name": "Dihydroergotamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:9.71;1:6:18.85;1:16:11.67;1:42:17.05",
        "pkb": "1:4:-7.10;1:5:-5.12;1:18:-4.07;1:24:-2.09;1:31:8.39",
        "smiles": "C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formoterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Formoterol",
            "KEGG: C07805"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 158.42,
        "deltagerr": 2.07,
        "formula": "C19H25N2O4",
        "id": "cpd04900",
        "inchikey": "BPZSYCZIITTYBL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Formoterol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.21;1:10:16.40;1:12:8.61",
        "pkb": "1:8:-3.20;1:11:9.81;1:12:-6.18;1:15:-4.48;1:24:-5.12",
        "smiles": "COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(NC=O)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pirbuterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pirbuterol",
            "KEGG: C07807"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 127.28,
        "deltagerr": 1.62,
        "formula": "C12H21N2O3",
        "id": "cpd04901",
        "inchikey": "VQDBNKDJNJQRDG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Pirbuterol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.49;1:12:8.79;1:13:14.37",
        "pkb": "1:2:2.81;1:7:-3.48;1:11:9.59;1:12:-5.14;1:13:-3.28",
        "smiles": "CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavoxate",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavoxate",
            "KEGG: C07809"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.6,
        "deltagerr": 2.72,
        "formula": "C24H26NO4",
        "id": "cpd04902",
        "inchikey": "SPIUTQOUKAMGCX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Flavoxate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-5.49;1:11:-8.22;1:14:-7.46;1:23:7.91",
        "smiles": "Cc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+]3CCCCC3)cccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexocyclium",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexocyclium",
            "KEGG: C07811"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H33N2O",
        "id": "cpd04903",
        "inchikey": "ZRYHPQCHHOKSMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Hexocyclium",
        "notes": [
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        ],
        "pka": "1:21:13.51",
        "pkb": "1:15:4.95;1:21:-3.45",
        "smiles": "C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beclometasone dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Beclometasone dipropionate; Beclomethasone dipropionate",
            "KEGG: C07813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -209.29,
        "deltagerr": 9.46,
        "formula": "C28H37ClO7",
        "id": "cpd04904",
        "inchikey": "KUVIULQEHSCUHY-XYWKZLDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "Beclometasone dipropionate",
        "notes": [
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            "EQ"
        ],
        "pka": "1:11:15.58;1:21:13.85;1:26:18.18",
        "pkb": "1:12:-8.72;1:18:-7.35;1:21:-3.30;1:28:-6.76;1:36:-5.29",
        "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homatropine",
        "abstract_compound": null,
        "aliases": [
            "Name: Homatropine",
            "KEGG: C07814"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
        "id": "cpd04905",
        "inchikey": "ZTVIKZXZYLEVOL-MCOXGKPRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Homatropine",
        "notes": [
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            "EQ"
        ],
        "pka": "1:14:11.99",
        "pkb": "1:5:9.38;1:12:-7.55;1:14:-4.11",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluticasone",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluticasone",
            "KEGG: C07815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27F3O4S",
        "id": "cpd04906",
        "inchikey": "MGNNYOODZCAHBA-GQKYHHCASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Fluticasone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.81;1:21:13.63;1:23:12.19",
        "pkb": "1:18:-7.13;1:21:-3.39;1:23:-4.02;1:27:-6.40",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mometasone",
        "abstract_compound": null,
        "aliases": [
            "Name: Mometasone",
            "KEGG: C07816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.83,
        "deltagerr": 9.43,
        "formula": "C22H28Cl2O4",
        "id": "cpd04907",
        "inchikey": "QLIIKPVHVRXHRI-CXSFZGCWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Mometasone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.88;1:15:18.18;1:23:12.49;1:26:15.76",
        "pkb": "1:12:-3.30;1:23:-3.89;1:25:-5.30;1:27:-8.33",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mometasone furoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Mometasone furoate",
            "KEGG: C07817"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -144.65,
        "deltagerr": 9.63,
        "formula": "C27H30Cl2O6",
        "id": "cpd04908",
        "inchikey": "WOFMFGQZHJDGCX-ZULDAHANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "Mometasone furoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.15;1:21:13.84;1:26:18.18",
        "pkb": "1:13:-8.46;1:17:-7.50;1:21:-3.30;1:23:-3.10;1:35:-5.30",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mepenzolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Mepenzolate",
            "KEGG: C07818"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO3",
        "id": "cpd04909",
        "inchikey": "GKNPSSNBBWDAGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Mepenzolate",
        "notes": [
            "GC"
        ],
        "pka": "1:25:11.05",
        "pkb": "1:19:-7.57;1:25:-4.53",
        "smiles": "C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dyphylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Diprophylline; Dyphylline",
            "KEGG: C07819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.03,
        "deltagerr": 1.18,
        "formula": "C10H14N4O4",
        "id": "cpd04910",
        "inchikey": "KSCFJBIXMNOVSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Dyphylline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:13.90;1:18:15.63",
        "pkb": "1:6:-1.25;1:10:-9.14;1:17:-3.24;1:18:-2.96",
        "smiles": "Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flumazenil",
        "abstract_compound": null,
        "aliases": [
            "Name: Flumazenil",
            "KEGG: C07825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.44,
        "deltagerr": 2.67,
        "formula": "C15H14FN3O3",
        "id": "cpd04911",
        "inchikey": "OFBIFZUFASYYRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Flumazenil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-1.80;1:16:2.87;1:20:-8.35",
        "smiles": "CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aprobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: Aprobarbital",
            "KEGG: C07826"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.44,
        "deltagerr": 1.35,
        "formula": "C10H14N2O3",
        "id": "cpd04912",
        "inchikey": "UORJNBVJVRLXMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Aprobarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.48;1:8:11.15",
        "pkb": "",
        "smiles": "C=CCC1(C(C)C)C(=O)NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butabarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: Butabarbital",
            "KEGG: C07827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.83,
        "deltagerr": 1.27,
        "formula": "C10H16N2O3",
        "id": "cpd04913",
        "inchikey": "ZRIHAIZYIMGOAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Butabarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.48;1:8:11.15",
        "pkb": "",
        "smiles": "CCC(C)C1(CC)C(=O)NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mephobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: Mephobarbital",
            "KEGG: C07829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.34,
        "deltagerr": 2.0,
        "formula": "C13H14N2O3",
        "id": "cpd04914",
        "inchikey": "ALARQZQTBTVLJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Mephobarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.40",
        "pkb": "",
        "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethinamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethinamate",
            "KEGG: C07832"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.81,
        "deltagerr": 5.47,
        "formula": "C9H13NO2",
        "id": "cpd04915",
        "inchikey": "GXRZIMHKGDIBEW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Ethinamate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.37",
        "pkb": "",
        "smiles": "C#CC1(OC(N)=O)CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethchlorvynol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethchlorvynol",
            "KEGG: C07833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.29,
        "deltagerr": 5.34,
        "formula": "C7H9ClO",
        "id": "cpd04916",
        "inchikey": "ZEHYJZXQEQOSON-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Ethchlorvynol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.88",
        "pkb": "1:5:-3.73",
        "smiles": "C#CC(O)(/C=C/Cl)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paraldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Paraldehyde",
            "KEGG: C07834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.75,
        "deltagerr": 3.51,
        "formula": "C6H12O3",
        "id": "cpd04917",
        "inchikey": "SQYNKIJPMDEDEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Paraldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-4.03;1:3:-4.78;1:7:-5.53",
        "smiles": "CC1OC(C)OC(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gmhep7p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glycero-D-manno-heptose7-phosphate; D-glycero-beta-D-manno-Heptose 7-phosphate; D-glycero-beta-D-manno-heptose 7-phosphate; D-glycero-beta-D-manno-heptose-7-phosphate",
            "BiGG: gmhep7p",
            "KEGG: C07836",
            "MetaCyc: CPD-12543",
            "iMO1053-PAO1: gmh7p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -330.55,
        "deltagerr": 0.31,
        "formula": "C7H13O10P",
        "id": "cpd04918",
        "inchikey": "SDADNVAZGVDAIM-ZUHYCWGWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "D-Glycero-D-manno-heptose7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.85;1:8:14.93;1:10:13.27;1:11:11.29;1:12:12.61;1:16:1.49;1:18:6.52",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-3.55;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fomepizole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylpyrazol; 4-Methylpyrazole; 4-methyl-1H-pyrazole; 4-methylpyrazole; Antizol; Fomepizole",
            "CornCyc: CPD0-1652",
            "EcoCyc: CPD0-1652",
            "KEGG: C07837",
            "MetaCyc: CPD0-1652",
            "PlantCyc: CPD0-1652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.37,
        "deltagerr": 1.1,
        "formula": "C4H6N2",
        "id": "cpd04919",
        "inchikey": "RIKMMFOAQPJVMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "Fomepizole",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.82",
        "pkb": "1:5:2.63",
        "smiles": "Cc1cn[nH]c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gmhep1p",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glycero-D-manno-heptose1-phosphate; D-beta-D-heptose-1-phosphate; D-glycero-D-manno-Heptose 1-phosphate; D-glycero-beta-D-manno-Heptose 1-phosphate; D-glycero-beta-D-manno-heptose 1-phosphate",
            "BiGG: gmhep1p",
            "EcoCyc: D-BETA-D-HEPTOSE-1-P",
            "KEGG: C07838",
            "MetaCyc: D-BETA-D-HEPTOSE-1-P",
            "iMO1053-PAO1: gmh1p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -328.39,
        "deltagerr": 0.33,
        "formula": "C7H13O10P",
        "id": "cpd04920",
        "inchikey": "KMEJCSKJXSBBAN-QTNLNCNHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "D-Glycero-D-manno-heptose1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.00;1:10:14.71;1:11:12.19;1:13:1.16;1:14:6.22;1:16:13.62;1:18:15.60",
        "pkb": "1:2:-4.40;1:7:-3.65;1:10:-3.68;1:11:-3.96;1:16:-3.52;1:18:-2.97",
        "smiles": "O=P([O-])([O-])O[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethotoin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethotoin",
            "KEGG: C07839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.22,
        "deltagerr": 1.76,
        "formula": "C11H12N2O2",
        "id": "cpd04921",
        "inchikey": "SZQIFWWUIBRPBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Ethotoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.15;1:4:11.18",
        "pkb": "1:13:-8.37",
        "smiles": "CCN1C(=O)NC(c2ccccc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosphenytoin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosphenytoin",
            "KEGG: C07840"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -88.44,
        "deltagerr": 2.22,
        "formula": "C16H13N2O6P",
        "id": "cpd04922",
        "inchikey": "XWLUWCNOOVRFPX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "Fosphenytoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:10.57;1:24:1.46;1:25:6.50",
        "pkb": "1:6:-9.66",
        "smiles": "O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levetiracetam",
        "abstract_compound": null,
        "aliases": [
            "Name: Levetiracetam",
            "KEGG: C07841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.27,
        "deltagerr": 1.56,
        "formula": "C8H14N2O2",
        "id": "cpd04923",
        "inchikey": "HPHUVLMMVZITSG-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Levetiracetam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.09",
        "pkb": "1:7:-1.56;1:10:-3.72",
        "smiles": "CC[C@@H](C(N)=O)N1CCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methohexital",
        "abstract_compound": null,
        "aliases": [
            "Name: Methohexital",
            "KEGG: C07844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.79,
        "deltagerr": 4.89,
        "formula": "C14H18N2O3",
        "id": "cpd04924",
        "inchikey": "NZXKDOXHBHYTKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Methohexital",
        "notes": [
            "GC"
        ],
        "pka": "1:8:7.73",
        "pkb": "",
        "smiles": "C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiamylal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; Thiamylal",
            "KEGG: C07846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N2O2S",
        "id": "cpd04925",
        "inchikey": "XLOMZPUITCYLMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Thiamylal",
        "notes": [
            "GC"
        ],
        "pka": "1:6:7.20;1:8:10.72",
        "pkb": "1:7:-7.82",
        "smiles": "C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methantheline",
        "abstract_compound": null,
        "aliases": [
            "Name: Methantheline",
            "KEGG: C07849"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 16.39,
        "deltagerr": 3.49,
        "formula": "C21H26NO3",
        "id": "cpd04926",
        "inchikey": "GZHFODJQISUKAY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Methantheline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.63",
        "pkb": "1:7:-3.71;1:17:-7.20",
        "smiles": "CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyphencyclimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyphencyclimine",
            "KEGG: C07851"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 259.27,
        "deltagerr": 3.0,
        "formula": "C20H29N2O3",
        "id": "cpd04927",
        "inchikey": "DUDKAZCAISNGQN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Oxyphencyclimine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:11.54",
        "pkb": "1:5:9.27;1:23:-4.31;1:24:-8.20",
        "smiles": "CN1CCC[NH+]=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propiverine",
        "abstract_compound": null,
        "aliases": [
            "Name: Propiverine",
            "KEGG: C07852"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 273.9,
        "deltagerr": 2.8,
        "formula": "C23H30NO3",
        "id": "cpd04928",
        "inchikey": "QPCVHQBVMYCJOM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Propiverine",
        "notes": [
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:8.72;1:22:-4.30;1:26:-7.71",
        "smiles": "CCCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clidinium",
        "abstract_compound": null,
        "aliases": [
            "Name: Clidinium",
            "KEGG: C07853"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26NO3",
        "id": "cpd04929",
        "inchikey": "HOOSGZJRQIVJSZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Clidinium",
        "notes": [
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        ],
        "pka": "1:25:11.05",
        "pkb": "1:10:-7.57;1:25:-4.53",
        "smiles": "C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tridihexethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Tridihexethyl",
            "KEGG: C07861"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.51,
        "deltagerr": 2.51,
        "formula": "C21H36NO",
        "id": "cpd04931",
        "inchikey": "NPRHVSBSZMAEIN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Tridihexethyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:13.69",
        "pkb": "1:19:-3.37",
        "smiles": "CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tridihexethyl iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tridihexethyl iodide",
            "KEGG: C07862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.51,
        "deltagerr": 2.51,
        "formula": "C21H36INO",
        "id": "cpd04932",
        "inchikey": "VFEDLMLHAGASHB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "Tridihexethyl iodide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.69;2:1:-9.00",
        "pkb": "1:23:-3.37",
        "smiles": "CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rabeprazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Rabeprazole",
            "KEGG: C07864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N3O3S",
        "id": "cpd04933",
        "inchikey": "YREYEVIYCVEVJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Rabeprazole",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.35;1:11:17.33",
        "pkb": "1:7:1.13;1:18:4.24;1:20:-7.71;1:24:-4.10",
        "smiles": "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rabeprazole sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Rabeprazole sodium",
            "KEGG: C07865"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N3NaO3S",
        "id": "cpd04934",
        "inchikey": "NBTJODGYIZLGAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Rabeprazole sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:9:9.35;2:11:17.33",
        "pkb": "2:7:1.13;2:18:4.24;2:20:-7.71;2:24:-4.10",
        "smiles": "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolasetron",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolasetron",
            "KEGG: C07866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20N2O3",
        "id": "cpd04935",
        "inchikey": "UKTAZPQNNNJVKR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Dolasetron",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.18;1:19:18.80",
        "pkb": "1:5:-7.05;1:15:5.68;1:24:-8.34",
        "smiles": "O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metoclopramide",
        "abstract_compound": null,
        "aliases": [
            "Name: Metoclopramide",
            "KEGG: C07868"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -13.6,
        "deltagerr": 2.04,
        "formula": "C14H23ClN3O2",
        "id": "cpd04936",
        "inchikey": "TTWJBBZEZQICBI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Metoclopramide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.49;1:14:18.78",
        "pkb": "1:6:-6.73;1:9:-2.62;1:14:1.64;1:16:9.04",
        "smiles": "CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bismuth subsalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bismuth subsalicylate",
            "KEGG: C07870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.41,
        "deltagerr": 0.64,
        "formula": "C7H5BiO4",
        "id": "cpd04937",
        "inchikey": "ZREIPSZUJIFJNP-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Bismuth subsalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.30",
        "pkb": "1:5:-5.39;1:8:-7.12;1:12:-3.10",
        "smiles": "O=C1O[Bi](O)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difenoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Difenoxin",
            "KEGG: C07871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.55,
        "deltagerr": 5.59,
        "formula": "C28H28N2O2",
        "id": "cpd04938",
        "inchikey": "UFIVBRCCIRTJTN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Difenoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:3.38",
        "pkb": "1:16:9.41",
        "smiles": "N#CC(CC[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenoxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenoxylate",
            "KEGG: C07872"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.32,
        "deltagerr": 5.61,
        "formula": "C30H33N2O2",
        "id": "cpd04939",
        "inchikey": "HYPPXZBJBPSRLK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Diphenoxylate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:8.50;1:25:-7.26",
        "smiles": "CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Docusate hydrogen",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Bis(2-ethylhexyl) sulfosuccinate; Docusate hydrogen",
            "KEGG: C07874"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -255.89,
        "deltagerr": 1.61,
        "formula": "C20H37O7S",
        "id": "cpd04940",
        "inchikey": "HNSDLXPSAYFUHK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Docusate hydrogen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:-0.75",
        "pkb": "1:6:-7.53;1:13:-6.87",
        "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butamben",
        "abstract_compound": null,
        "aliases": [
            "Name: Butamben",
            "KEGG: C07875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.36,
        "deltagerr": 0.86,
        "formula": "C11H15NO2",
        "id": "cpd04941",
        "inchikey": "IUWVALYLNVXWKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Butamben",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-8.12;1:12:2.76",
        "smiles": "CCCCOC(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesia, [Milk of]",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesia, [Milk of]; Magnesium hydroxide; Milk of magnesia",
            "KEGG: C07876"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H4MgO2",
        "id": "cpd04942",
        "inchikey": "VTHJTEIRLNZDEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Magnesia, [Milk of]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70;3:1:15.70",
        "pkb": "2:1:-1.80;3:1:-1.80",
        "smiles": "O.O.[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroprocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroprocaine",
            "KEGG: C07877"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -31.87,
        "deltagerr": 1.77,
        "formula": "C13H20ClN2O2",
        "id": "cpd04943",
        "inchikey": "VDANGULDQQJODZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Chloroprocaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-8.67;1:12:2.09;1:14:8.96",
        "smiles": "CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibucaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibucaine",
            "KEGG: C07879"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 26.28,
        "deltagerr": 2.31,
        "formula": "C20H30N3O2",
        "id": "cpd04944",
        "inchikey": "PUFQVTATUTYEAL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Dibucaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.57",
        "pkb": "1:7:0.76;1:16:9.04;1:17:-3.68",
        "smiles": "CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ursodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; 3alpha,7beta-dihydroxy-5beta-cholan-24-oate; Ursodeoxycholate; Ursodeoxycholic acid; Ursodiol; ursodeoxycholate; ursodeoxycholic Acid; ursodeoxycholic acid",
            "KEGG: C07880",
            "MetaCyc: CPD-10534"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd04945",
        "inchikey": "RUDATBOHQWOJDD-UZVSRGJWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Ursodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.30;1:27:4.60",
        "pkb": "1:19:-0.54;1:22:-1.43",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dyclonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dyclonine",
            "KEGG: C07881"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 246.13,
        "deltagerr": 2.73,
        "formula": "C18H28NO2",
        "id": "cpd04946",
        "inchikey": "BZEWSEKUUPWQDQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Dyclonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.29",
        "pkb": "1:8:-8.28;1:11:-5.08;1:12:8.36",
        "smiles": "CCCCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dextroamphetamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-amphetamine; D-amphetamine; Dextroamphetamine; dextroamphetamine",
            "KEGG: C07884",
            "MetaCyc: CPD-7658"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 164.85,
        "deltagerr": 0.69,
        "formula": "C9H14N",
        "id": "cpd04947",
        "inchikey": "KWTSXDURSIMDCE-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Dextroamphetamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:10.01",
        "smiles": "C[C@H]([NH3+])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brimonidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Brimonidine",
            "KEGG: C07886"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.22,
        "deltagerr": 2.7,
        "formula": "C11H11BrN5",
        "id": "cpd04948",
        "inchikey": "XYLJNLCSTIOKRM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Brimonidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:1.10;1:6:-2.65;1:14:-3.95;1:15:8.32",
        "smiles": "Brc1c(NC2=[NH+]CCN2)ccc2nccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levobupivacaine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-(-)-1-Butyl-2',6'-pipecoloxylidide; Levobupivacaine",
            "KEGG: C07887"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 292.13,
        "deltagerr": 2.36,
        "formula": "C18H29N2O",
        "id": "cpd04949",
        "inchikey": "LEBVLXFERQHONN-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Levobupivacaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.62",
        "pkb": "1:2:8.00;1:8:-4.86",
        "smiles": "CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclophosphamide anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: C07888",
            "KEGG: C07888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15Cl2N2O2P",
        "id": "cpd04950",
        "inchikey": "CMSMOCZEIVJLDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Cyclophosphamide anhydrous",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.48",
        "pkb": "",
        "smiles": "O=P1(N(CCCl)CCCl)NCCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mephentermine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mephentermine",
            "KEGG: C07889"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 213.83,
        "deltagerr": 1.61,
        "formula": "C11H18N",
        "id": "cpd04951",
        "inchikey": "RXQCGGRTAILOIN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Mephentermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:10.30",
        "smiles": "C[NH2+]C(C)(C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Midodrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Midodrine",
            "KEGG: C07890"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 48.94,
        "deltagerr": 1.79,
        "formula": "C12H19N2O4",
        "id": "cpd04952",
        "inchikey": "PTKSEFOSCHHMPD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Midodrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.77;1:13:15.26",
        "pkb": "1:6:-5.21;1:9:-3.33;1:12:-4.67;1:17:-4.11;1:18:8.14",
        "smiles": "COc1ccc(OC)c(C(O)CNC(=O)C[NH3+])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pramoxine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pramocaine; Pramoxine",
            "KEGG: C07892"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 203.7,
        "deltagerr": 4.18,
        "formula": "C17H28NO3",
        "id": "cpd04953",
        "inchikey": "DQKXQSGTHWVTAD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Pramoxine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.52;1:10:-4.79;1:13:7.06;1:21:-8.32",
        "smiles": "CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propoxycaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Propoxycaine",
            "KEGG: C07895"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -48.1,
        "deltagerr": 1.82,
        "formula": "C16H27N2O3",
        "id": "cpd04954",
        "inchikey": "CAJIGINSTLKQMM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Propoxycaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.96;1:8:-8.76;1:13:2.45;1:17:8.96",
        "smiles": "CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphazoline hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Naphazoline hydrochloride",
            "KEGG: C07898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 221.15,
        "deltagerr": 2.16,
        "formula": "C14H15ClN2",
        "id": "cpd04955",
        "inchikey": "DJDFFEBSKJCGHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Naphazoline hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:-7.00",
        "pkb": "2:14:10.19",
        "smiles": "[Cl-].c1ccc2c(CC3=[NH+]CCN3)cccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pemoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Pemoline",
            "KEGG: C07899"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.35,
        "deltagerr": 1.45,
        "formula": "C9H8N2O2",
        "id": "cpd04956",
        "inchikey": "NRNCYVBFPDDJNE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Pemoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.33;1:7:19.02",
        "pkb": "1:5:-0.69",
        "smiles": "NC1=NC(=O)C(c2ccccc2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phendimetrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phendimetrazine",
            "KEGG: C07904"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 188.83,
        "deltagerr": 2.95,
        "formula": "C12H18NO",
        "id": "cpd04957",
        "inchikey": "MFOCDFTXLCYLKU-CMPLNLGQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "Phendimetrazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:7.28;1:12:-7.72",
        "smiles": "C[C@H]1[C@H](c2ccccc2)OCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leflunomide",
        "abstract_compound": null,
        "aliases": [
            "Name: Leflunomide",
            "KEGG: C07905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9F3N2O2",
        "id": "cpd04958",
        "inchikey": "VHOGYURTWQBHIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Leflunomide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.72",
        "pkb": "1:6:-5.33;1:9:-0.45",
        "smiles": "Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RS 61443",
        "abstract_compound": null,
        "aliases": [
            "Name: MMF; Mycophenolate mofetil; Mycophenolate_mofetil; RS 61443; mycophenolate mofetil",
            "KEGG: C07908",
            "MetaCyc: CPD-14603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.41,
        "deltagerr": 3.38,
        "formula": "C23H31NO7",
        "id": "cpd04959",
        "inchikey": "RTGDFNSFWBGLEC-SYZQJQIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "RS 61443",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.38;1:11:9.76",
        "pkb": "1:11:-4.07;1:12:-6.89;1:13:-4.86;1:23:-7.56;1:26:6.19;1:31:-8.40",
        "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sirolimus",
        "abstract_compound": null,
        "aliases": [
            "Name: Rapamycin; Sirolimus; rapamycin",
            "KEGG: C07909",
            "MetaCyc: CPD-14676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -235.33,
        "deltagerr": 4.09,
        "formula": "C51H79NO13",
        "id": "cpd04960",
        "inchikey": "QFJCIRLUMZQUOT-HPLJOQBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 913.0,
        "name": "Sirolimus",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.96;1:30:16.26;1:50:14.27;1:53:13.37",
        "pkb": "1:8:-2.98;1:18:-5.00;1:38:-4.19;1:46:-3.75;1:50:-3.15;1:53:-3.48;1:56:-4.65",
        "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalidomide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thalidomide",
            "KEGG: C07910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.57,
        "deltagerr": 2.81,
        "formula": "C13H10N2O4",
        "id": "cpd04961",
        "inchikey": "UEJJHQNACJXSKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Thalidomide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.74;1:11:11.59",
        "pkb": "1:8:-6.45;1:19:-7.48",
        "smiles": "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylpropanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-Norephedrine; (+-)-Phenylpropanolamine; (R*,S*)-(+-)-alpha-(1-Aminoethyl)benzenemethanol; Phenylpropanolamine",
            "KEGG: C07911"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.64,
        "deltagerr": 0.87,
        "formula": "C9H14NO",
        "id": "cpd04962",
        "inchikey": "DLNKOYKMWOXYQA-CBAPKCEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Phenylpropanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.90",
        "pkb": "1:9:-3.28;1:10:9.37",
        "smiles": "C[C@H]([NH3+])[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetryzoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Tetralin-1-yl-4,5-dihydro-1H-imidazole; Tetrahydrozoline; Tetryzoline",
            "KEGG: C07912"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 225.09,
        "deltagerr": 2.6,
        "formula": "C13H17N2",
        "id": "cpd04963",
        "inchikey": "BYJAVTDNIXVSPW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Tetryzoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:10.17",
        "smiles": "c1ccc2c(c1)CCCC2C1=[NH+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xylometazoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Xylometazoline",
            "KEGG: C07913"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 305.17,
        "deltagerr": 2.69,
        "formula": "C16H25N2",
        "id": "cpd04964",
        "inchikey": "HUCJFAOMUPXHDK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Xylometazoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:10.29",
        "smiles": "Cc1cc(C(C)(C)C)cc(C)c1CC1=[NH+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Bunolol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Bunolol; Levobunolol",
            "KEGG: C07914"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 180.41,
        "deltagerr": 2.61,
        "formula": "C17H26NO3",
        "id": "cpd04965",
        "inchikey": "IXHBTMCLRNMKHZ-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "(-)-Bunolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.68;1:16:14.09",
        "pkb": "1:8:-5.23;1:12:-7.50;1:16:-3.20;1:17:9.75",
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metipranolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Metipranolol",
            "KEGG: C07915"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 155.43,
        "deltagerr": 2.09,
        "formula": "C17H28NO4",
        "id": "cpd04966",
        "inchikey": "BQIPXWYNLPYNHW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Metipranolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.09",
        "pkb": "1:13:-7.17;1:14:-5.20;1:18:-3.20;1:19:9.67",
        "smiles": "CC(=O)Oc1c(C)cc(OCC(O)C[NH2+]C(C)C)c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metocurine",
        "abstract_compound": null,
        "aliases": [
            "Name: Metocurine",
            "KEGG: C07919"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H48N2O6",
        "id": "cpd04967",
        "inchikey": "JFXBEKISTKFVAB-AJQTZOPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Metocurine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.52;1:26:12.99",
        "pkb": "1:14:-5.67;1:17:-5.22;1:22:-4.48;1:24:-3.41;1:39:-3.93;1:42:-4.86",
        "smiles": "COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metirosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Metirosine; Metyrosine; alpha-methyl-tyrosine",
            "KEGG: C07921",
            "MetaCyc: ALPHA-METHYL-TYROSINE",
            "PlantCyc: ALPHA-METHYL-TYROSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.63,
        "deltagerr": 1.16,
        "formula": "C10H13NO3",
        "id": "cpd04968",
        "inchikey": "NHTGHBARYWONDQ-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Metirosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.06;1:14:9.29",
        "pkb": "1:5:9.93;1:14:-5.96",
        "smiles": "C[C@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carisoprodol",
        "abstract_compound": null,
        "aliases": [
            "Name: Carisoprodol",
            "KEGG: C07927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.58,
        "deltagerr": 1.41,
        "formula": "C12H24N2O4",
        "id": "cpd04969",
        "inchikey": "OFZCIYFFPZCNJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Carisoprodol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.06;1:9:15.56",
        "pkb": "",
        "smiles": "CCCC(C)(COC(N)=O)COC(=O)NC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorphenesin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorphenesin",
            "KEGG: C07928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.81,
        "deltagerr": 0.96,
        "formula": "C9H11ClO3",
        "id": "cpd04970",
        "inchikey": "MXOAEAUPQDYUQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Chlorphenesin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.62;1:13:15.56",
        "pkb": "1:4:-4.85;1:11:-3.38;1:13:-2.97",
        "smiles": "OCC(O)COc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorphenesin carbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorphenesin carbamate",
            "KEGG: C07930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.7,
        "deltagerr": 1.24,
        "formula": "C10H12ClNO4",
        "id": "cpd04971",
        "inchikey": "SKPLBLUECSEIFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Chlorphenesin carbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.61;1:15:15.11",
        "pkb": "1:4:-4.85;1:11:-3.40",
        "smiles": "NC(=O)OCC(O)COc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorzoxazone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-chloro-2-benzoxazolinone; Chlorzoxazone; chlorzoxazone",
            "KEGG: C07931",
            "MetaCyc: CPD-19390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.22,
        "deltagerr": 1.72,
        "formula": "C7H4ClNO2",
        "id": "cpd04972",
        "inchikey": "TZFWDZFKRBELIQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Chlorzoxazone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.02",
        "pkb": "1:5:-2.43;1:10:-8.73",
        "smiles": "Oc1nc2cc(Cl)ccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dantrolene sodium anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Dantrolene sodium anhydrous",
            "KEGG: C07933"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10N4NaO5",
        "id": "cpd04973",
        "inchikey": "KSRLIXGNPXAZHD-HAZZGOGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Dantrolene sodium anhydrous",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.72;1:21:8.23;2:1:3.09",
        "pkb": "1:13:-1.27",
        "smiles": "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metaxalone",
        "abstract_compound": null,
        "aliases": [
            "Name: Metaxalone",
            "KEGG: C07934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.34,
        "deltagerr": 1.55,
        "formula": "C12H15NO3",
        "id": "cpd04974",
        "inchikey": "IMWZZHHPURKASS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Metaxalone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.14",
        "pkb": "1:3:-4.85",
        "smiles": "Cc1cc(C)cc(OCC2CNC(=O)O2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orphenadrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Orphenadrine",
            "KEGG: C07935"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 54.89,
        "deltagerr": 2.05,
        "formula": "C18H24NO",
        "id": "cpd04975",
        "inchikey": "QVYRGXJJSLMXQH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Orphenadrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:8.87;1:5:-6.43",
        "smiles": "Cc1ccccc1C(OCC[NH+](C)C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Riluzole",
        "abstract_compound": null,
        "aliases": [
            "Name: Riluzole",
            "KEGG: C07937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H5F3N2OS",
        "id": "cpd04976",
        "inchikey": "FTALBRSUTCGOEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Riluzole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:16.44",
        "pkb": "1:2:-5.93;1:13:4.57;1:15:-7.98",
        "smiles": "Nc1nc2ccc(OC(F)(F)F)cc2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amantadine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Amantadine hydrochloride",
            "KEGG: C07939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18ClN",
        "id": "cpd04977",
        "inchikey": "WOLHOYHSEKDWQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "Amantadine hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:5:10.71",
        "smiles": "[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biperiden",
        "abstract_compound": null,
        "aliases": [
            "Name: Biperiden",
            "KEGG: C07941"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30NO",
        "id": "cpd04978",
        "inchikey": "YSXKPIUOCJLQIE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Biperiden",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.82",
        "pkb": "1:11:9.30;1:23:-3.31",
        "smiles": "OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Entacapone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide; Entacapone; comtan; entacapone",
            "KEGG: C07943",
            "MetaCyc: CPD-7662",
            "PlantCyc: CPD-7662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14N3O5",
        "id": "cpd04979",
        "inchikey": "JRURYQJSLYLRLN-YHYXMXQVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Entacapone",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.41;1:13:6.09",
        "pkb": "1:12:-6.83;1:13:-7.90;1:17:-1.07",
        "smiles": "CCN(CC)C(=O)/C(C#N)=C\\c1cc(O)c([O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolcapone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-4'-methyl-5-nitrobenzophenone; Ro 40-7592; Tolcapone; tasmar; tolcapone",
            "KEGG: C07949",
            "MetaCyc: CPD-7664",
            "PlantCyc: CPD-7664"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10NO5",
        "id": "cpd04980",
        "inchikey": "MIQPIUSUKVNLNT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Tolcapone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.31;1:17:5.59",
        "pkb": "1:15:-7.48;1:16:-6.47;1:17:-8.02",
        "smiles": "Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorpromazine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloropromazine monohydrochloride; Chlorpromazine hydrochloride",
            "KEGG: C07952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.04,
        "deltagerr": 3.09,
        "formula": "C17H20Cl2N2S",
        "id": "cpd04981",
        "inchikey": "FBSMERQALIEGJT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Chlorpromazine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:10:-5.39;1:18:9.20",
        "smiles": "C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorprothixene",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorprothixene",
            "KEGG: C07953"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 108.58,
        "deltagerr": 3.8,
        "formula": "C18H19ClNS",
        "id": "cpd04982",
        "inchikey": "WSPOMRSOLSGNFJ-AUWJEWJLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Chlorprothixene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:9.76",
        "smiles": "C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prolixin enanthate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluphenazine enanthate; Prolixin enanthate",
            "KEGG: C07955"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H39F3N3O2S",
        "id": "cpd04983",
        "inchikey": "LRWSFOSWNAQHHW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 549.0,
        "name": "Prolixin enanthate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.71;1:22:7.48;1:25:1.66;1:33:-7.50",
        "smiles": "CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prolixin decanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluphenazine decanoate; Fluphenazine depot; Prolixin decanoate",
            "KEGG: C07956"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H45F3N3O2S",
        "id": "cpd04984",
        "inchikey": "VIQCGTZFEYDQMR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "Prolixin decanoate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-5.71;1:22:7.48;1:27:1.66;1:33:-7.50",
        "smiles": "CCCCCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lithium carbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Lithium carbonate",
            "KEGG: C07964"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -140.26,
        "deltagerr": 0.5,
        "formula": "CHLi2O3",
        "id": "cpd04985",
        "inchikey": "XGZVUEUWXADBQD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 61.0,
        "name": "Lithium carbonate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.32;1:4:3.50;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])O.[Li+].[Li+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tirofiban",
        "abstract_compound": null,
        "aliases": [
            "Name: Tirofiban",
            "KEGG: C07965"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H36N2O5S",
        "id": "cpd04986",
        "inchikey": "COKMIXFXJJXBQG-NRFANRHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Tirofiban",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.89;1:12:3.17",
        "pkb": "1:14:-4.84;1:30:10.21",
        "smiles": "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerivastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cerivastatin",
            "KEGG: C07966"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 202.96,
        "deltagerr": 2.25,
        "formula": "C26H33FNO5",
        "id": "cpd04987",
        "inchikey": "SEERZIQQUAZTOL-ANMDKAQQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "Cerivastatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:14.65;1:30:15.44;1:33:4.05",
        "pkb": "1:11:5.58;1:15:-4.37;1:26:-2.89;1:30:-2.84",
        "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bithionol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bithionol",
            "KEGG: C07967"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.27,
        "deltagerr": 2.84,
        "formula": "C12H5Cl4O2S",
        "id": "cpd04988",
        "inchikey": "JFIOVJDNOJYLKP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Bithionol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.89;1:15:8.53",
        "pkb": "1:7:-7.23;1:15:-7.23",
        "smiles": "[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethylcarbamazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethylcarbamazine; N,N-Diethyl-4-methyl-1-piperazinecarboxamide",
            "KEGG: C07968"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 219.73,
        "deltagerr": 3.97,
        "formula": "C10H22N3O",
        "id": "cpd04989",
        "inchikey": "RCKMWOKWVGPNJF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Diethylcarbamazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-1.69;1:11:6.90",
        "smiles": "CCN(CC)C(=O)N1CC[NH+](C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ivermectin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ivermectin",
            "KEGG: C07970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H146O28",
        "id": "cpd04990",
        "inchikey": "SPBDXSGPUHCETR-MVGRHBATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1734.0,
        "name": "Ivermectin",
        "notes": [
            "GC"
        ],
        "pka": "1:30:12.47;1:42:13.80;1:61:13.17;2:29:12.47;2:41:13.80;2:60:13.17",
        "pkb": "1:30:-3.85;1:34:-4.24;1:42:-3.45;1:45:-4.55;1:49:-3.94;1:55:-4.96;1:59:-3.53;1:61:-3.58;2:29:-3.85;2:33:-4.24;2:41:-3.45;2:44:-4.55;2:48:-3.94;2:54:-4.96;2:58:-3.53;2:60:-3.58",
        "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\\C=C\\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichlorfon",
        "abstract_compound": null,
        "aliases": [
            "Name: Metrifonate; Trichlorfon",
            "KEGG: C07971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8Cl3O4P",
        "id": "cpd04991",
        "inchikey": "NFACJZMKEDPNKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Trichlorfon",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:10.12",
        "pkb": "1:4:-4.93;1:7:-8.22",
        "smiles": "COP(=O)(OC)C(O)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethylenediamine; Piperazine; diethylenediamine; hexahydropyrazine; piperazidine; piperazine; pripsen",
            "KEGG: C07973",
            "MetaCyc: PIPERAZINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 118.83,
        "deltagerr": 2.02,
        "formula": "C4H11N2",
        "id": "cpd04992",
        "inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Piperazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:9.56;1:4:5.18",
        "smiles": "C1C[NH2+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Suramin",
        "abstract_compound": null,
        "aliases": [
            "Name: Suramin",
            "KEGG: C07974"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -687.35,
        "deltagerr": 9.51,
        "formula": "C51H34N6O23S6",
        "id": "cpd04993",
        "inchikey": "FIAFUQMPZJWCLV-UHFFFAOYSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1290.0,
        "name": "Suramin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:-2.72;1:18:-3.03;1:24:-3.46;1:39:11.29;1:42:17.81;1:77:-2.42;1:78:-1.68;1:80:-2.10",
        "pkb": "",
        "smiles": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imipramine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Imipramine hydrochloride",
            "KEGG: C07982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.04,
        "deltagerr": 3.05,
        "formula": "C19H25ClN2",
        "id": "cpd04994",
        "inchikey": "XZZXIYZZBJDEEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Imipramine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:4:-0.19;1:19:9.20",
        "smiles": "C[NH+](C)CCCN1c2ccccc2CCc2ccccc21.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium salicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium salicylate; Magnesium salicylate anhydrous",
            "KEGG: C07995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.41,
        "deltagerr": 0.64,
        "formula": "C14H10MgO6",
        "id": "cpd04995",
        "inchikey": "MQHWFIOJQSCFNM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Magnesium salicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.77;1:19:10.37",
        "pkb": "1:6:-5.75;1:8:-4.25;1:15:-6.59;1:19:-4.25",
        "smiles": "O=C(O[Mg]OC(=O)c1ccccc1O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroemetine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydroemetine",
            "KEGG: C07996"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 35.29,
        "deltagerr": 3.96,
        "formula": "C29H40N2O4",
        "id": "cpd04996",
        "inchikey": "XXLZPUYGHQWHRN-RPBOFIJWSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "Dehydroemetine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:9.04;1:11:-5.14;1:12:-4.68;1:16:-5.54;1:19:-6.01;1:25:8.04",
        "smiles": "CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eflornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Ornithine, 2-(difluoromethyl)-; Eflornithine; difluoromethylornithine",
            "KEGG: C07997",
            "MetaCyc: DIFLUOROMETHYLORNITHINE",
            "PlantCyc: DIFLUOROMETHYLORNITHINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13F2N2O2",
        "id": "cpd04997",
        "inchikey": "VLCYCQAOQCDTCN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Eflornithine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.19",
        "pkb": "1:5:7.31;1:12:10.20",
        "smiles": "[NH3+]CCCC([NH3+])(C(=O)[O-])C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furazolidone",
        "abstract_compound": null,
        "aliases": [
            "Name: Furazolidone",
            "KEGG: C07999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7N3O5",
        "id": "cpd04998",
        "inchikey": "PLHJDBGFXBMTGZ-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Furazolidone",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-2.41;1:6:-7.80",
        "smiles": "O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melarsoprol",
        "abstract_compound": null,
        "aliases": [
            "Name: Melarsoprol",
            "KEGG: C08001"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16AsN6OS2",
        "id": "cpd04999",
        "inchikey": "JCYZMTMYPZHVBF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Melarsoprol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.57;1:8:17.97;1:9:12.77;1:22:15.03",
        "pkb": "1:1:8.17;1:3:1.00;1:5:-5.31;1:7:-7.74;1:8:-7.74;1:9:-9.90;1:22:-2.78",
        "smiles": "Nc1nc(Nc2ccc([As]3SCC(CO)S3)cc2)nc(N)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nifurtimox",
        "abstract_compound": null,
        "aliases": [
            "Name: Nifurtimox",
            "KEGG: C08002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O5S",
        "id": "cpd05000",
        "inchikey": "ARFHIAQFJWUCFH-IZZDOVSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Nifurtimox",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:0.34;1:6:-7.90",
        "smiles": "CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alfentanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Alfentanil",
            "KEGG: C08005"
        ],
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        "comprised_of": null,
        "deltag": 23.08,
        "deltagerr": 3.08,
        "formula": "C21H33N6O3",
        "id": "cpd05001",
        "inchikey": "IDBPHNDTYPBSNI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Alfentanil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:7.50;1:17:-0.98;1:18:-7.39;1:22:-2.38;1:26:-4.30",
        "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnn(CC)c2=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alfentanil hydrochloride anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Alfentanil hydrochloride anhydrous"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H32N6O3",
        "id": "cpd05002",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Alfentanil hydrochloride anhydrous",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Buprenorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Buprenorphine",
            "KEGG: C08007"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H42NO4",
        "id": "cpd05003",
        "inchikey": "RMRJXGBAOAMLHD-IHFGGWKQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Buprenorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:10.42;1:31:14.30",
        "pkb": "1:10:-5.46;1:14:9.63;1:22:-5.08;1:26:-4.21;1:31:-3.11",
        "smiles": "CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dezocine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dezocine",
            "KEGG: C08010"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24NO",
        "id": "cpd05004",
        "inchikey": "VTMVHDZWSFQSQP-VBNZEHGJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Dezocine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.43",
        "pkb": "1:16:-5.45;1:18:9.67",
        "smiles": "C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LAAM",
        "abstract_compound": null,
        "aliases": [
            "Name: LAAM; Levomethadyl acetate",
            "AlgaGEM: S_Levomethadyl_32_acetate_c",
            "KEGG: C08012"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 5.67,
        "deltagerr": 2.11,
        "formula": "C23H32NO2",
        "id": "cpd05005",
        "inchikey": "XBMIVRRWGCYBTQ-AVRDEDQJSA-O",
        "is_cofactor": 0,
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        "mass": 354.0,
        "name": "LAAM",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:9.87;1:26:-7.01",
        "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levorphanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Levorphanol",
            "KEGG: C08014"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO",
        "id": "cpd05006",
        "inchikey": "JAQUASYNZVUNQP-USXIJHARSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Levorphanol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.46",
        "pkb": "1:13:9.66;1:19:-5.45",
        "smiles": "C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morphine sulfate anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Morphine sulfate anhydrous"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H39N2O10S",
        "id": "cpd05007",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 667.0,
        "name": "Morphine sulfate anhydrous",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Oxycodone",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxycodone",
            "KEGG: C08018"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO4",
        "id": "cpd05008",
        "inchikey": "BRUQQQPBMZOVGD-XFKAJCMBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Oxycodone",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.57;1:16:18.98",
        "pkb": "1:9:-3.42;1:10:-5.75;1:15:8.77;1:17:-8.07;1:19:-5.00",
        "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxymorphone",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxymorphone",
            "KEGG: C08019"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO4",
        "id": "cpd05009",
        "inchikey": "UQCNKQCJZOAFTQ-ISWURRPUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Oxymorphone",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.59;1:16:18.99;1:19:10.09",
        "pkb": "1:9:-3.42;1:10:-5.46;1:15:8.75;1:17:-8.07;1:19:-5.08",
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Remifentanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Remifentanil",
            "KEGG: C08021"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.16,
        "deltagerr": 2.99,
        "formula": "C20H29N2O5",
        "id": "cpd05010",
        "inchikey": "ZTVQQQVZCWLTDF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Remifentanil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:7.51;1:18:-2.68;1:24:-7.19;1:26:-7.79",
        "smiles": "CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sufentanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Sufentanil",
            "KEGG: C08022"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.12,
        "deltagerr": 2.33,
        "formula": "C22H31N2O2S",
        "id": "cpd05011",
        "inchikey": "GGCSSNBKKAUURC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Sufentanil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:8.86;1:22:-2.29;1:26:-4.28",
        "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrocodone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrocodeinone; Hydrocodone",
            "KEGG: C08024"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO3",
        "id": "cpd05012",
        "inchikey": "LLPOLZWFYMWNKH-CMKMFDCUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Hydrocodone",
        "notes": [
            "GC"
        ],
        "pka": "1:17:19.44",
        "pkb": "1:10:-5.75;1:16:9.17;1:18:-8.07;1:20:-5.01",
        "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxycodone hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxycodone hydrochloride",
            "KEGG: C08026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22ClNO4",
        "id": "cpd05013",
        "inchikey": "MUZQPDBAOYKNLO-RKXJKUSZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Oxycodone hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.57;1:16:18.98;2:1:-7.00",
        "pkb": "1:9:-3.42;1:10:-5.75;1:15:8.77;1:17:-8.07;1:19:-5.00",
        "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalmefene",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalmefene",
            "KEGG: C08027"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO3",
        "id": "cpd05014",
        "inchikey": "WJBLNOPPDWQMCH-MBPVOVBZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Nalmefene",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.35;1:21:13.59",
        "pkb": "1:10:-5.46;1:16:9.57;1:20:-5.08;1:21:-3.42",
        "smiles": "C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methacycline hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Methacycline hydrochloride",
            "KEGG: C08029"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.44,
        "deltagerr": 4.94,
        "formula": "C22H22ClN2O8",
        "id": "cpd05015",
        "inchikey": "VZQARNDJLLWXGL-CCHMMTNSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Methacycline hydrochloride",
        "notes": [
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            "EQ"
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        "pka": "1:1:-7.00;2:22:9.14;2:23:7.32;2:25:15.76;2:27:3.22;2:28:14.53;2:30:11.99",
        "pkb": "2:22:-6.32;2:23:-6.09;2:27:-6.49;2:28:-3.09;2:29:8.30;2:30:-4.36",
        "smiles": "C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Minocycline hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Minocycline hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H27N3O7",
        "id": "cpd05016",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "Minocycline hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Erythromycin estorate",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythromycin estolate; Erythromycin estorate",
            "KEGG: C08031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H97NO18S",
        "id": "cpd05017",
        "inchikey": "AWMFUEJKWXESNL-JZBHMOKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1055.0,
        "name": "Erythromycin estorate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:13.96;1:50:14.60;1:51:12.68;1:54:13.24;2:9:-1.45",
        "pkb": "1:8:8.49;1:24:-3.23;1:25:-4.57;1:45:-3.94;1:50:-3.43;1:51:-3.65;1:54:-3.64",
        "smiles": "CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1[NH+](C)C.CCCCCCCCCCCCOS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinupristin",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinupristin",
            "KEGG: C08032"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H68N9O10S",
        "id": "cpd05018",
        "inchikey": "WTHRRGMBUAHGNI-MJWHERSYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1022.0,
        "name": "Quinupristin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:11.43;1:34:15.61;1:41:7.51;1:61:12.14",
        "pkb": "1:29:8.80;1:39:2.57;1:41:-6.10;1:54:4.92",
        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dalfopristin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dalfopristin",
            "KEGG: C08033"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H51N4O9S",
        "id": "cpd05019",
        "inchikey": "SUYRLXYYZQTJHF-PSUTZUHDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 690.0,
        "name": "Dalfopristin",
        "notes": [
            "GC"
        ],
        "pka": "1:29:13.17;1:39:15.44;1:44:14.66",
        "pkb": "1:12:-4.06;1:23:-2.82;1:24:7.09;1:40:-0.16;1:44:-2.93",
        "smiles": "CC[NH+](CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinupristin-dalfopristin",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinupristin-dalfopristin",
            "KEGG: C08034"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C87H119N13O19S2",
        "id": "cpd05020",
        "inchikey": "PPKJUHVNTMYXOD-HVWWIRKTSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1711.0,
        "name": "Quinupristin-dalfopristin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:13.17;1:39:15.44;1:44:14.66;2:8:11.43;2:34:15.61;2:41:7.51;2:61:12.14",
        "pkb": "1:12:-4.06;1:23:-2.82;1:24:7.09;1:40:-0.16;1:44:-2.93;2:29:8.80;2:39:2.57;2:41:-6.10;2:54:4.92",
        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O.CC[NH+](CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexachlorophene",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexachlorophene",
            "KEGG: C08039"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.79,
        "deltagerr": 2.75,
        "formula": "C13H5Cl6O2",
        "id": "cpd05022",
        "inchikey": "ACGUYXCXAPNIKK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "Hexachlorophene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:5.15;1:18:8.79",
        "pkb": "1:14:-7.38;1:18:-7.38",
        "smiles": "[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iodine aqueous",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodine aqueous; Iodine-potassium iodide complex; Potassium triiodide",
            "KEGG: C08040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "I3K",
        "id": "cpd05023",
        "inchikey": "DKNPRRRKHAEUMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Iodine aqueous",
        "notes": [
            "GC"
        ],
        "pka": "2:1:3.09",
        "pkb": "",
        "smiles": "I[IH2-]I.[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrofurazone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Nitro-2-furaldehyde semicarbazone; Nitrofurazone; nitrofural; nitrofurazone",
            "KEGG: C08042",
            "MetaCyc: CPD0-2497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N4O4",
        "id": "cpd05024",
        "inchikey": "IAIWVQXQOWNYOU-FPYGCLRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Nitrofurazone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:11.79;1:6:19.21",
        "pkb": "1:3:-1.98;1:8:-7.63",
        "smiles": "NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanamycin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanamycin monosulfate; Kanamycin sulfate",
            "KEGG: C08046"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10.94,
        "deltagerr": 2.35,
        "formula": "C18H40N4O15S",
        "id": "cpd05026",
        "inchikey": "OOYGSFOGFJDDHP-KMCOLRRFSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "Kanamycin sulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.11;1:27:12.75;1:32:13.36;1:33:14.75;2:1:-3.03;2:4:1.90",
        "pkb": "1:9:8.48;1:10:-3.95;1:17:8.98;1:18:9.54;1:27:-3.78;1:30:7.54;1:32:-3.68;1:33:-3.63",
        "smiles": "O=S(=O)([O-])[O-].[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamethizole",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamethizole",
            "KEGG: C08050"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9N4O2S2",
        "id": "cpd05029",
        "inchikey": "IQWXRHQBRWRAEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Sulfamethizole",
        "notes": [
            "GC"
        ],
        "pka": "1:5:6.71",
        "pkb": "1:13:-9.81;1:14:1.95;1:16:0.42",
        "smiles": "Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfacetamide sodium anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfacetamide sodium anhydrous",
            "KEGG: C08051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9N2NaO3S",
        "id": "cpd05030",
        "inchikey": "PQMSFAORUFMASU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sulfacetamide sodium anhydrous",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:4.30;2:1:3.09",
        "pkb": "1:14:2.14",
        "smiles": "CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinoxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinoxacin",
            "KEGG: C08052"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -117.93,
        "deltagerr": 3.41,
        "formula": "C12H9N2O5",
        "id": "cpd05031",
        "inchikey": "VDUWPHTZYNWKRN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Cinoxacin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.93",
        "pkb": "1:7:-9.80;1:13:-4.71;1:15:-5.66;1:16:-8.58",
        "smiles": "CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lomefloxacin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Lomefloxacin hydrochloride",
            "KEGG: C08053"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.17,
        "deltagerr": 2.99,
        "formula": "C17H19ClF2N3O3",
        "id": "cpd05032",
        "inchikey": "KXEBLAPZMOQCKO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Lomefloxacin hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:5.45;2:1:-7.00",
        "pkb": "1:3:-3.46;1:23:8.78",
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c21.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moxifloxacin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Moxifloxacin hydrochloride",
            "KEGG: C08054"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.14,
        "deltagerr": 3.83,
        "formula": "C21H24ClFN3O4",
        "id": "cpd05033",
        "inchikey": "IDIIJJHBXUESQI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Moxifloxacin hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-7.00;2:22:5.49",
        "pkb": "2:2:-1.84;2:14:-5.84;2:27:9.51",
        "smiles": "COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium p-aminosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminosalicylate sodium anhydrous; Sodium p-aminosalicylate",
            "KEGG: C08055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C7H6NNaO3",
        "id": "cpd05034",
        "inchikey": "FVVDKUPCWXUVNP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium p-aminosalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.22;1:9:3.68;2:1:3.09",
        "pkb": "1:6:-6.31;1:11:2.19",
        "smiles": "Nc1ccc(C(=O)[O-])c(O)c1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capreomycin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Capreomycin sulfate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H45N14O15RS2",
        "id": "cpd05035",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "Capreomycin sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cycloserine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloserine; D-4-amino-3-isoxazolidinone; D-4-amino-3-isoxazolidone; D-Cycloserine; D-cycloserine; Seromycin; orientomycin",
            "AraCyc: CPD-2482",
            "EcoCyc: CPD-2482",
            "KEGG: C08057",
            "MetaCyc: CPD-2482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.75,
        "deltagerr": 1.15,
        "formula": "C3H6N2O2",
        "id": "cpd05036",
        "inchikey": "DYDCUQKUCUHJBH-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Cycloserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:4.21;1:5:20.00",
        "pkb": "1:2:-5.95;1:7:8.36",
        "smiles": "[NH3+][C@@H]1CO[N-]C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifapentine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifapentine",
            "KEGG: C08059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -179.38,
        "deltagerr": 5.75,
        "formula": "C47H64N4O12",
        "id": "cpd05038",
        "inchikey": "WDZCUPBHRAEYDL-BYOLQVPNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.0,
        "name": "Rifapentine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.01;1:14:14.43;1:17:13.86;1:31:9.88;1:32:6.99;1:49:8.48",
        "pkb": "1:3:-2.99;1:14:-3.00;1:31:-6.71;1:32:-6.87;1:49:-6.23;1:52:1.57;1:56:7.88",
        "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 9H carbazole; 9H-Carbazole; Carbazole",
            "KEGG: C08060",
            "MetaCyc: CPD-12475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.47,
        "deltagerr": 2.24,
        "formula": "C12H9N",
        "id": "cpd05039",
        "inchikey": "UJOBWOGCFQCDNV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Carbazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97",
        "pkb": "",
        "smiles": "c1ccc2c(c1)[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Aminobiphenyl-2,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Aminobiphenyl-2,3-diol; 2'-aminobiphenyl-2,3-diol",
            "KEGG: C08061",
            "MetaCyc: CPD-12476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.8,
        "deltagerr": 1.62,
        "formula": "C12H11NO2",
        "id": "cpd05040",
        "inchikey": "WPDDFIBFWKUENN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "2'-Aminobiphenyl-2,3-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.13;1:14:12.53",
        "pkb": "1:8:-6.40;1:11:3.55;1:14:-6.31",
        "smiles": "Nc1ccccc1-c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate; 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate; 2-hydroxy-6-oxo-(2'-aminobiphenyl)-hexa-2,4-dienoate; 2-hydroxy-6-oxo-(2'-aminobiphenyl)-hexa-2,4-dienoic acid; 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate; 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid",
            "KEGG: C08062",
            "MetaCyc: CPD-12502"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.71,
        "deltagerr": 1.5,
        "formula": "C12H10NO4",
        "id": "cpd05041",
        "inchikey": "AFPIGEHQFVBSJA-TZFLZTJBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.71;1:16:3.61",
        "pkb": "1:6:-8.16;1:8:2.32;1:15:-6.08",
        "smiles": "Nc1ccccc1C(=O)/C=C\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Cyclohexanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Cyclohexanedione",
            "KEGG: C08063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.02,
        "deltagerr": 1.71,
        "formula": "C6H8O2",
        "id": "cpd05042",
        "inchikey": "DCZFGQYXRKMVFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "1,4-Cyclohexanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.94",
        "pkb": "1:4:-7.74;1:8:-7.06",
        "smiles": "O=C1CCC(=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saponarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isovitexin-7-O-beta-D-glucopyranoside; Saponarin; isovitexin 7-O-glucoside; isovitexin-7-O-beta-D-glucopyranoside; saponarin",
            "KEGG: C08064",
            "MetaCyc: CPD-10347",
            "PlantCyc: CPD-10347"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -432.58,
        "deltagerr": 4.41,
        "formula": "C27H29O15",
        "id": "cpd05043",
        "inchikey": "HGUVPEBGCAVWID-KETMJRJWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "Saponarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:6.87;1:15:12.61;1:22:15.09;1:28:12.05;1:29:13.63;1:34:14.51;1:37:13.13;1:42:8.73",
        "pkb": "1:10:-6.53;1:15:-3.70;1:22:-3.65;1:28:-3.95;1:29:-3.64;1:34:-3.68;1:37:-3.65;1:42:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butoconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Butoconazole",
            "KEGG: C08065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.93,
        "deltagerr": 1.81,
        "formula": "C19H17Cl3N2S",
        "id": "cpd05044",
        "inchikey": "SWLMUYACZKCSHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Butoconazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:6.51",
        "smiles": "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butoconazole nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Butoconazole nitrate",
            "KEGG: C08066"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H17Cl3N3O3S",
        "id": "cpd05045",
        "inchikey": "USRJXFMVWJSSBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "Butoconazole nitrate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:6.51;2:3:-9.94",
        "smiles": "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butenafine",
        "abstract_compound": null,
        "aliases": [
            "Name: Butenafine",
            "KEGG: C08067"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 86.29,
        "deltagerr": 2.9,
        "formula": "C23H28N",
        "id": "cpd05046",
        "inchikey": "ABJKWBDEJIDSJZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Butenafine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:9.06",
        "smiles": "C[NH+](Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Econazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Econazole",
            "KEGG: C08068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 230.5,
        "deltagerr": 1.55,
        "formula": "C18H15Cl3N2O",
        "id": "cpd05047",
        "inchikey": "LEZWWPYKPKIXLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Econazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.32;1:18:6.48",
        "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Econazole nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Econazole nitrate",
            "KEGG: C08069"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H15Cl3N3O4",
        "id": "cpd05048",
        "inchikey": "OKHLIYJAUVITMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "Econazole nitrate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.32;1:18:6.48;2:3:-9.94",
        "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miconazole nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Miconazole nitrate",
            "KEGG: C08070"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H14Cl4N3O4",
        "id": "cpd05049",
        "inchikey": "WTYHETMSCLHETQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "Miconazole nitrate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-9.94;2:8:-4.32;2:23:6.48",
        "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naftifine",
        "abstract_compound": null,
        "aliases": [
            "Name: Naftifine",
            "KEGG: C08071"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 108.88,
        "deltagerr": 2.92,
        "formula": "C21H22N",
        "id": "cpd05050",
        "inchikey": "OZGNYLLQHRPOBR-DHZHZOJOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Naftifine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:8.99",
        "smiles": "C[NH+](C/C=C/c1ccccc1)Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naftifine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Naftifine hydrochloride",
            "KEGG: C08072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.88,
        "deltagerr": 2.92,
        "formula": "C21H22ClN",
        "id": "cpd05051",
        "inchikey": "OLUNPKFOFGZHRT-YGCVIUNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Naftifine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:12:8.99",
        "smiles": "C[NH+](C/C=C/c1ccccc1)Cc1cccc2ccccc12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pimaricin",
        "abstract_compound": null,
        "aliases": [
            "Name: Natamycin; Pimaricin; natamycin; pimaricin",
            "KEGG: C08073",
            "MetaCyc: CPD-17213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -305.59,
        "deltagerr": 4.83,
        "formula": "C33H47NO13",
        "id": "cpd05052",
        "inchikey": "NCXMLFZGDNKEPB-BQGNJOPGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Pimaricin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:15.30;1:37:11.83;1:40:14.68;1:42:13.67;1:44:12.74;1:47:3.58",
        "pkb": "1:36:-2.80;1:37:-4.16;1:40:-3.04;1:42:-3.44;1:43:9.11;1:44:-3.78",
        "smiles": "C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxiconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxiconazole",
            "KEGG: C08074"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 98.21,
        "deltagerr": 4.51,
        "formula": "C18H14Cl4N3O",
        "id": "cpd05053",
        "inchikey": "QRJJEGAJXVEBNE-HKOYGPOVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Oxiconazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:0.87;1:17:6.74",
        "smiles": "Clc1ccc(CO/N=C(\\Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxiconazole nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxiconazole nitrate",
            "KEGG: C08075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H14Cl4N4O4",
        "id": "cpd05054",
        "inchikey": "UXNNFNBWDNTYDI-NDUABGMUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.0,
        "name": "Oxiconazole nitrate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:0.87;1:17:6.74;2:2:-9.94",
        "smiles": "Clc1ccc(CO/N=C(\\Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulconazole",
            "KEGG: C08076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 265.77,
        "deltagerr": 1.79,
        "formula": "C18H15Cl3N2S",
        "id": "cpd05055",
        "inchikey": "AFNXATANNDIXLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Sulconazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:6.51",
        "smiles": "Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbinafine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lamisil; Terbinafine; terbinafine",
            "AraCyc: CPD-10571",
            "CornCyc: CPD-10571",
            "KEGG: C08079",
            "MetaCyc: CPD-10571",
            "PlantCyc: CPD-10571"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 161.47,
        "deltagerr": 5.29,
        "formula": "C21H26N",
        "id": "cpd05056",
        "inchikey": "DOMXUEMWDBAQBQ-WEVVVXLNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Terbinafine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:8.86",
        "smiles": "C[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Terconazole",
            "KEGG: C08080"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.64,
        "deltagerr": 3.82,
        "formula": "C26H32Cl2N5O3",
        "id": "cpd05057",
        "inchikey": "BLSQLHNBWJLIBQ-OZXSUGGESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "Terconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-5.08;1:5:-4.22;1:16:-7.89;1:18:-7.09;1:19:1.95;1:28:-0.36;1:33:8.41",
        "smiles": "CC(C)[NH+]1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tioconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Tioconazole",
            "KEGG: C08082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.41,
        "deltagerr": 2.69,
        "formula": "C16H13Cl3N2OS",
        "id": "cpd05058",
        "inchikey": "QXHHHPZILQDDPS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Tioconazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-4.32;1:17:6.48",
        "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amprenavir",
        "abstract_compound": null,
        "aliases": [
            "Name: Amprenavir",
            "KEGG: C08086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N3O6S",
        "id": "cpd05060",
        "inchikey": "YMARZQAQMVYCKC-OEMFJLHTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.0,
        "name": "Amprenavir",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:13.61;1:17:14.24",
        "pkb": "1:8:2.39;1:17:-3.17;1:23:-4.14",
        "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delavirdine mesilate",
        "abstract_compound": null,
        "aliases": [
            "Name: Delavirdine mesilate; Delavirdine mesylate",
            "KEGG: C08087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H32N6O6S2",
        "id": "cpd05061",
        "inchikey": "MEPNHSOMXMALDZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Delavirdine mesilate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.26;1:28:9.39;2:3:-1.61",
        "pkb": "1:4:6.82;1:8:-2.41;1:19:-1.58",
        "smiles": "CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Efavirenz",
        "abstract_compound": null,
        "aliases": [
            "Name: Efavirenz",
            "KEGG: C08088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H9ClF3NO2",
        "id": "cpd05062",
        "inchikey": "XPOQHMRABVBWPR-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Efavirenz",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.52",
        "pkb": "1:13:-1.49",
        "smiles": "O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indinavir sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Indinavir sulfate",
            "KEGG: C08089"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 480.52,
        "deltagerr": 3.44,
        "formula": "C36H48N5O8S",
        "id": "cpd05063",
        "inchikey": "NUBQKPWHXMGDLP-BDEHJDMKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 710.0,
        "name": "Indinavir sulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.01;1:10:14.20;1:22:14.78;1:33:15.35;2:2:-3.03;2:3:1.90",
        "pkb": "1:10:-3.07;1:14:-0.78;1:22:-2.86;1:25:3.29;1:32:6.76;1:44:0.55",
        "smiles": "CC(C)(C)NC(=O)[C@@H]1C[NH+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dienestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrostilbestrol; Dienestrol",
            "KEGG: C08090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.52,
        "deltagerr": 1.75,
        "formula": "C18H18O2",
        "id": "cpd05064",
        "inchikey": "NFDFQCUYFHCNBW-SCGPFSFSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Dienestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.10;1:20:9.70",
        "pkb": "1:19:-5.96;1:20:-5.96",
        "smiles": "C/C=C(C(=C/C)/c1ccc(O)cc1)\\c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nelfinavir mesilate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nelfinavir mesilate; Nelfinavir mesylate",
            "KEGG: C08091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.92,
        "deltagerr": 4.27,
        "formula": "C33H49N3O7S2",
        "id": "cpd05065",
        "inchikey": "NQHXCOAXSHGTIA-SKXNDZRYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "Nelfinavir mesilate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.61;2:1:9.32;2:6:15.89;2:25:14.13;2:28:15.16",
        "pkb": "2:1:-5.98;2:10:8.18;2:16:-0.91;2:25:-3.15;2:27:-2.29",
        "smiles": "CS(=O)(=O)[O-].Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oseltamivir",
        "abstract_compound": null,
        "aliases": [
            "Name: Oseltamivir",
            "KEGG: C08092"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 161.99,
        "deltagerr": 1.8,
        "formula": "C16H29N2O4",
        "id": "cpd05066",
        "inchikey": "VSZGPKBBMSAYNT-RRFJBIMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Oseltamivir",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.03",
        "pkb": "1:9:-1.65;1:11:9.31;1:12:-4.54;1:19:-7.17",
        "smiles": "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oseltamivir phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Oseltamivir phosphate",
            "KEGG: C08093"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 161.99,
        "deltagerr": 1.8,
        "formula": "C16H30N2O8P",
        "id": "cpd05067",
        "inchikey": "PGZUMBJQJWIWGJ-ONAKXNSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Oseltamivir phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.90;1:3:1.80;1:4:6.95;2:7:14.03",
        "pkb": "2:9:-1.65;2:11:9.31;2:12:-4.54;2:19:-7.17",
        "smiles": "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1.O=P([O-])([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rimantadine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Rimantadine hydrochloride",
            "KEGG: C08094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22ClN",
        "id": "cpd05068",
        "inchikey": "OZBDFBJXRJWNAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Rimantadine hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:7:10.14",
        "smiles": "CC([NH3+])C12CC3CC(CC(C3)C1)C2.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zanamivir",
        "abstract_compound": null,
        "aliases": [
            "Name: Zanamivir",
            "KEGG: C08095"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.59,
        "deltagerr": 1.58,
        "formula": "C12H20N4O7",
        "id": "cpd05069",
        "inchikey": "ARAIBEBZBOPLMB-UFGQHTETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Zanamivir",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.06;1:14:13.54;1:20:15.74;1:21:14.41;1:22:12.79",
        "pkb": "1:7:-2.45;1:10:11.64;1:20:-2.97;1:21:-3.52;1:22:-3.64",
        "smiles": "CC(=O)N[C@@H]1[C@@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefalotin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefalotin sodium; Cephalothin sodium",
            "KEGG: C08100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.67,
        "deltagerr": 2.6,
        "formula": "C16H15N2NaO6S2",
        "id": "cpd05071",
        "inchikey": "VUFGUVLLDPOSBC-XRZFDKQNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefalotin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.71;1:9:11.75;1:17:3.43;2:1:3.09",
        "pkb": "1:11:-3.24;1:26:-7.01",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium cefapirin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefapirin sodium; Cephapirin sodium; Sodium cefapirin",
            "KEGG: C08101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.99,
        "deltagerr": 2.6,
        "formula": "C17H16N3NaO6S2",
        "id": "cpd05072",
        "inchikey": "VGEOUKPOQQEQSX-OALZAMAHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium cefapirin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.71;1:9:11.54;1:17:3.35;2:1:3.09",
        "pkb": "1:11:-4.56;1:22:-7.01;1:26:4.99",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefamandole nafate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefamandole nafate",
            "KEGG: C08102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.63,
        "deltagerr": 3.0,
        "formula": "C19H17N6NaO6S2",
        "id": "cpd05073",
        "inchikey": "ICZOIXFFVKYXOM-YCLOEFEOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefamandole nafate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.70;1:9:11.23;1:17:3.10;2:1:3.09",
        "pkb": "1:11:-8.75;1:27:-4.44;1:29:-1.67;1:32:-6.85",
        "smiles": "Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefmetazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefmetazole",
            "KEGG: C08103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.72,
        "deltagerr": 5.87,
        "formula": "C15H16N7O5S3",
        "id": "cpd05074",
        "inchikey": "SNBUBQHDYVFSQF-HIFRSBDPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "Cefmetazole",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.48;1:17:3.18",
        "pkb": "1:11:-5.17;1:22:-4.02;1:24:-1.67;1:26:-4.55",
        "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefmetazole sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefmetazole sodium",
            "KEGG: C08104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.72,
        "deltagerr": 5.87,
        "formula": "C15H16N7NaO5S3",
        "id": "cpd05075",
        "inchikey": "BITQGIOJQWZUPL-PBCQUBLHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefmetazole sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.48;1:17:3.18;2:1:3.09",
        "pkb": "1:11:-5.17;1:22:-4.02;1:24:-1.67;1:26:-4.55",
        "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefonicid sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefonicid sodium",
            "KEGG: C08105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -172.01,
        "deltagerr": 3.06,
        "formula": "C18H16N6Na2O8S3",
        "id": "cpd05076",
        "inchikey": "NAXFZVGOZUWLEP-RFXDPDBWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "Cefonicid sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.60;1:9:11.25;1:17:2.92;1:24:13.29;1:33:-1.32;2:1:3.09;3:1:3.09",
        "pkb": "1:24:-3.91;1:27:-4.47;1:29:-1.96",
        "smiles": "O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefoxitin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefoxitin sodium",
            "KEGG: C08106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -172.8,
        "deltagerr": 2.75,
        "formula": "C16H16N3NaO7S2",
        "id": "cpd05077",
        "inchikey": "GNWUOVJNSFPWDD-XMZRARIVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefoxitin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.97;1:17:3.39;1:22:14.64;2:1:3.09",
        "pkb": "1:11:-3.84;1:18:-6.36",
        "smiles": "CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefuroxime axetil",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefuroxime 1-acetoxyethyl ester; Cefuroxime axetil",
            "KEGG: C08107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -260.3,
        "deltagerr": 4.39,
        "formula": "C20H22N4O10S",
        "id": "cpd05078",
        "inchikey": "KEJCWVGMRLCZQQ-YJBYXUATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "Cefuroxime axetil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.39;1:9:10.92;1:26:14.76",
        "pkb": "1:11:-5.08;1:17:-7.48;1:23:-1.19;1:33:-6.85",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefuroxime sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefuroxime sodium",
            "KEGG: C08108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.58,
        "deltagerr": 4.21,
        "formula": "C16H15N4NaO8S",
        "id": "cpd05079",
        "inchikey": "URDOHUPGIOGTKV-JTBFTWTJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefuroxime sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.59;1:9:10.98;1:17:2.96;1:26:14.78;2:1:3.09",
        "pkb": "1:19:-5.13;1:23:-1.15",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loracarbef",
        "abstract_compound": null,
        "aliases": [
            "Name: Loracarbef"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15ClN3O4",
        "id": "cpd05080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Loracarbef",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cefdinir",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefdinir",
            "KEGG: C08110"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.13,
        "deltagerr": 4.31,
        "formula": "C14H12N5O5S2",
        "id": "cpd05081",
        "inchikey": "RTXOFQZKPXMALH-GHXIOONMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Cefdinir",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.48;1:9:16.32;1:24:2.73;1:25:17.31;1:26:7.97",
        "pkb": "1:20:3.61;1:21:-2.62;1:25:-8.12",
        "smiles": "C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)n3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefepime",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefepime; cefepime",
            "KEGG: C08111",
            "MetaCyc: CPD0-2602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24N6O5S2",
        "id": "cpd05082",
        "inchikey": "HVFLCNVBZFFHBT-ZKDACBOMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Cefepime",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.59;1:9:11.15;1:23:2.82;1:30:16.64",
        "pkb": "1:20:3.62;1:21:-1.62;1:30:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefoperazone sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefoperazone sodium",
            "KEGG: C08112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.52,
        "deltagerr": 3.99,
        "formula": "C25H26N9NaO8S2",
        "id": "cpd05083",
        "inchikey": "NCFTXMQPRQZFMZ-WERGMSTESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefoperazone sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.89;1:9:11.34;1:17:3.19;1:18:12.33;1:44:9.47;2:1:3.09",
        "pkb": "1:23:-4.44;1:25:-1.67;1:44:-5.96",
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefotaxime sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefotaxime sodium",
            "KEGG: C08113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.66,
        "deltagerr": 4.32,
        "formula": "C16H16N5NaO7S2",
        "id": "cpd05084",
        "inchikey": "AZZMGZXNTDTSME-JUZDKLSSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefotaxime sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.59;1:9:11.04;1:22:2.73;1:24:16.64;2:1:3.09",
        "pkb": "1:19:3.58;1:20:-1.45;1:24:-8.12;1:28:-7.00",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefpodoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefpodoxime",
            "KEGG: C08114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.56,
        "deltagerr": 4.35,
        "formula": "C15H16N5O6S2",
        "id": "cpd05085",
        "inchikey": "WYUSVOMTXWRGEK-HBWVYFAYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Cefpodoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.59;1:9:11.09;1:21:16.64;1:26:2.75",
        "pkb": "1:19:3.61;1:20:-1.45;1:21:-8.12;1:22:-4.19",
        "smiles": "COCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefpodoxime proxetil",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefpodoxime proxetil",
            "KEGG: C08115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -183.05,
        "deltagerr": 4.56,
        "formula": "C21H27N5O9S2",
        "id": "cpd05086",
        "inchikey": "LTINZAODLRIQIX-FBXRGJNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "Cefpodoxime proxetil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.39;1:9:10.99;1:24:16.64",
        "pkb": "1:19:3.28;1:20:-1.49;1:24:-8.12;1:25:-4.18;1:28:-5.71",
        "smiles": "COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceftibuten",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceftibuten",
            "KEGG: C08117"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -125.56,
        "deltagerr": 2.68,
        "formula": "C15H12N4O6S2",
        "id": "cpd05088",
        "inchikey": "UNJFKXSSGBWRBZ-BJCIPQKHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Ceftibuten",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.66;1:9:11.58;1:22:2.85;1:23:16.87;1:27:3.63",
        "pkb": "1:11:-1.71;1:18:4.68;1:23:-7.84",
        "smiles": "Nc1nc(/C(=C/CC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=CCS[C@H]23)cs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceftizoxime sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceftizoxime sodium",
            "KEGG: C08118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.57,
        "deltagerr": 4.21,
        "formula": "C13H12N5NaO5S2",
        "id": "cpd05089",
        "inchikey": "ADLFUPFRVXCDMO-LIGXYSTNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Ceftizoxime sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.60;1:9:11.00;1:21:2.66;1:23:16.64;2:1:3.09",
        "pkb": "1:18:3.60;1:19:-1.43;1:23:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vancomycin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Vancomycin hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H75Cl2N9O24",
        "id": "cpd05091",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1447.0,
        "name": "Vancomycin hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Bacampicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacampicillin",
            "KEGG: C08122"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -181.0,
        "deltagerr": 2.23,
        "formula": "C21H28N3O7S",
        "id": "cpd05092",
        "inchikey": "PFOLLRNADZZWEX-FFGRCDKISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Bacampicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.35;1:13:11.72",
        "pkb": "1:12:-7.97;1:15:-6.90;1:16:-6.03;1:19:7.23;1:26:-5.45;1:30:-9.72",
        "smiles": "CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacampicillin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacampicillin hydrochloride",
            "KEGG: C08123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.0,
        "deltagerr": 2.23,
        "formula": "C21H28ClN3O7S",
        "id": "cpd05093",
        "inchikey": "IWVTXAGTHUECPN-ANBBSHPLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Bacampicillin hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.35;1:13:11.72;2:1:-7.00",
        "pkb": "1:12:-7.97;1:15:-6.90;1:16:-6.03;1:19:7.23;1:26:-5.45;1:30:-9.72",
        "smiles": "CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nafcillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Nafcillin sodium",
            "KEGG: C08124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.48,
        "deltagerr": 2.84,
        "formula": "C21H21N2NaO5S",
        "id": "cpd05094",
        "inchikey": "AYAPZOUDXCDGIF-FRFVDRIFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Nafcillin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.98;1:11:3.31;1:13:14.78;2:1:3.09",
        "pkb": "1:15:-7.11;1:16:-1.88;1:27:-5.77",
        "smiles": "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin V",
        "abstract_compound": null,
        "aliases": [
            "Name: Penicillin V; penicillin V; phenoxymethylpenicillin",
            "KEGG: C08126",
            "MetaCyc: CPD-9196"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.11,
        "deltagerr": 2.0,
        "formula": "C16H17N2O5S",
        "id": "cpd05095",
        "inchikey": "BPLBGHOLXOTWMN-MBNYWOFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Penicillin V",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.39;1:13:11.74",
        "pkb": "1:15:-6.36;1:16:-8.38;1:18:-4.87",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paricalcitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Nor-1alpha,25-dihydroxyvitamin D2; Paricalcitol",
            "KEGG: C08127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.78,
        "deltagerr": 5.85,
        "formula": "C27H44O3",
        "id": "cpd05096",
        "inchikey": "BPKAHTKRCLCHEA-UBFJEZKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Paricalcitol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:14.81;1:27:15.51;1:30:19.04",
        "pkb": "1:26:-2.75;1:27:-2.75;1:30:-1.03",
        "smiles": "C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium carbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium carbonate; Precipitated calcium carbonate",
            "KEGG: C08129"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -140.26,
        "deltagerr": 0.5,
        "formula": "CHCaO3",
        "id": "cpd05097",
        "inchikey": "VTYYLEPIZMXCLO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 61.0,
        "name": "Calcium carbonate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.32;1:4:3.50;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])O.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium chloride anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium chloride anhydrous",
            "KEGG: C08130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CaCl2",
        "id": "cpd05098",
        "inchikey": "UXVMQQNJUSDDNG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Calcium chloride anhydrous",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-7.00;3:1:-7.00",
        "pkb": "",
        "smiles": "[Ca+2].[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium citrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium citrate"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10O14",
        "id": "cpd05099",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Calcium citrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Calcium lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium lactate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O6",
        "id": "cpd05100",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Calcium lactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Synthos",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium phosphate tribasic; Synthos; Tricalcium phosphate",
            "KEGG: C08136"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2Ca3O8P2",
        "id": "cpd05102",
        "inchikey": "QORWJWZARLRLPR-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Synthos",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.90;1:4:1.80;1:5:6.95;2:1:3.09;3:3:12.90;3:4:1.80;3:5:6.95;4:1:3.09;5:1:3.09",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O.O=P([O-])([O-])O.[Ca+2].[Ca+2].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gallium nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Gallium nitrate; Gallium nitrate anhydrous"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "N3O9",
        "id": "cpd05103",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Gallium nitrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Tiludronate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tiludronate; Tiludronic acid",
            "KEGG: C08141"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -294.73,
        "deltagerr": 3.57,
        "formula": "C7H7ClO6P2S",
        "id": "cpd05104",
        "inchikey": "DKJJVAGXPKPDRL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Tiludronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.86;1:13:1.03;1:14:8.42;1:16:7.72;1:17:1.78",
        "pkb": "",
        "smiles": "O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: NaF; Sodium fluoride",
            "AraCyc: NaF",
            "EcoCyc: NaF",
            "KEGG: C08142",
            "MetaCyc: NaF",
            "PlantCyc: NaF"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FNa",
        "id": "cpd05105",
        "inchikey": "PUZPDOWCWNUUKD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 19.0,
        "name": "Sodium fluoride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:3.17",
        "pkb": "",
        "smiles": "[F-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosfestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethylstilbestrol bisphosphate; Diethylstilbestrol diphosphate; Fosfestrol",
            "KEGG: C08145"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -423.06,
        "deltagerr": 2.09,
        "formula": "C18H18O8P2",
        "id": "cpd05106",
        "inchikey": "NLORYLAYLIXTID-ISLYRVAYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Fosfestrol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:1.49;1:25:6.44;1:27:2.09;1:28:7.05",
        "pkb": "",
        "smiles": "CC/C(=C(/CC)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linezolid",
        "abstract_compound": null,
        "aliases": [
            "Name: Linezolid; N-(((S)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide; linezolid",
            "KEGG: C08146",
            "MetaCyc: CPD-19629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.55,
        "deltagerr": 2.82,
        "formula": "C16H20FN3O4",
        "id": "cpd05107",
        "inchikey": "TYZROVQLWOKYKF-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Linezolid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.85",
        "pkb": "1:7:-3.29;1:14:-1.16;1:24:-1.78",
        "smiles": "CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primolut depot",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Caproyloxypregn-4-ene-3,20-dione; Hydroxyprogesterone caproate; Primolut depot",
            "KEGG: C08148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.68,
        "deltagerr": 6.91,
        "formula": "C27H40O4",
        "id": "cpd05108",
        "inchikey": "DOMWKUIIPQCAJU-LJHIYBGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Primolut depot",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.60;1:23:17.75",
        "pkb": "1:15:-4.81;1:22:-8.07;1:27:-7.02",
        "smiles": "CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levonorgestrel",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-Norgestrel; (-)-Norgestrel; D-Norgestrel; DL-Norgestrel; Levonorgestrel; Norgestrel",
            "KEGG: C08149; C08153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.4,
        "deltagerr": 7.2,
        "formula": "C21H28O2",
        "id": "cpd05109",
        "inchikey": "WWYNJERNGUHSAO-XUDSTZEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Levonorgestrel",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.25;1:20:17.91",
        "pkb": "1:18:-4.73;1:20:-1.53",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medroxyprogesterone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-alpha-Methyl-17-alpha-acetoxyprogesterone; 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate; Medroxyprogesterone acetate",
            "KEGG: C08150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.15,
        "deltagerr": 6.85,
        "formula": "C24H34O4",
        "id": "cpd05110",
        "inchikey": "PSGAAPLEWMOORI-PEINSRQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Medroxyprogesterone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.73;1:20:18.53",
        "pkb": "1:12:-8.07;1:16:-6.99;1:28:-4.90",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Megestrol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Megestrol acetate",
            "KEGG: C08151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.83,
        "deltagerr": 6.83,
        "formula": "C24H32O4",
        "id": "cpd05111",
        "inchikey": "RQZAXGRLVPAYTJ-GQFGMJRRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Megestrol acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.83",
        "pkb": "1:12:-8.07;1:16:-6.99;1:28:-4.86",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norethindrone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Norethindrone acetate; Norethisterone acetate",
            "KEGG: C08152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.33,
        "deltagerr": 7.22,
        "formula": "C22H28O3",
        "id": "cpd05112",
        "inchikey": "IMONTRJLAWHYGT-ZCPXKWAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Norethindrone acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.25",
        "pkb": "1:17:-7.05;1:25:-4.73",
        "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norgestrel",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "mass": 312.0,
        "name": "Norgestrel",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Nandrolone decanoate",
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        "aliases": [
            "Name: Nandrolone decanoate",
            "KEGG: C08154"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.34,
        "deltagerr": 4.96,
        "formula": "C28H44O3",
        "id": "cpd05114",
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        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Nandrolone decanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.25",
        "pkb": "1:21:-7.04;1:24:-4.73",
        "smiles": "CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nandrolone phenpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nandrolone phenpropionate; Nandrolone phenylpropionate",
            "KEGG: C08155"
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        "charge": 0,
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        "deltag": -13.81,
        "deltagerr": 4.97,
        "formula": "C27H34O3",
        "id": "cpd05115",
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        "is_core": 1,
        "is_obsolete": 0,
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        "name": "Nandrolone phenpropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.25",
        "pkb": "1:21:-7.05;1:24:-4.73",
        "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone cypionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Testosterone cypionate",
            "KEGG: C08156"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 7.24,
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        "id": "cpd05116",
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        "name": "Testosterone cypionate",
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        ],
        "pka": "1:9:18.52",
        "pkb": "1:22:-4.81;1:24:-7.05",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone enanthate",
        "abstract_compound": null,
        "aliases": [
            "Name: Testosterone enanthate",
            "KEGG: C08157"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.9,
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        "mass": 400.0,
        "name": "Testosterone enanthate",
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            "EQ"
        ],
        "pka": "1:9:18.52",
        "pkb": "1:21:-4.81;1:24:-7.05",
        "smiles": "CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Testosterone propionate",
            "KEGG: C08158"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.89,
        "formula": "C22H32O3",
        "id": "cpd05118",
        "inchikey": "PDMMFKSKQVNJMI-BLQWBTBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Testosterone propionate",
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        "pka": "1:13:18.52",
        "pkb": "1:21:-4.81;1:24:-7.04",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anastrozole",
        "abstract_compound": null,
        "aliases": [
            "Name: Anastrozole",
            "KEGG: C08159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.31,
        "deltagerr": 10.03,
        "formula": "C17H19N5",
        "id": "cpd05119",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 293.0,
        "name": "Anastrozole",
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        ],
        "pka": "",
        "pkb": "1:19:-7.37;1:21:2.00",
        "smiles": "CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bicalutamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bicalutamide",
            "KEGG: C08160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H14F4N2O4S",
        "id": "cpd05120",
        "inchikey": "LKJPYSCBVHEWIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Bicalutamide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.22;1:17:11.78;1:23:15.05",
        "pkb": "1:16:-8.26;1:23:-4.04",
        "smiles": "CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Exemestane",
        "abstract_compound": null,
        "aliases": [
            "Name: Exemestane",
            "KEGG: C08162"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 7.12,
        "formula": "C20H24O2",
        "id": "cpd05121",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 296.0,
        "name": "Exemestane",
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        ],
        "pka": "",
        "pkb": "1:20:-7.48;1:22:-5.04",
        "smiles": "C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Letrozole",
        "abstract_compound": null,
        "aliases": [
            "Name: Letrozole",
            "KEGG: C08163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.73,
        "deltagerr": 10.09,
        "formula": "C17H11N5",
        "id": "cpd05122",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 285.0,
        "name": "Letrozole",
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            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-7.52;1:15:1.89",
        "smiles": "N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nilutamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nilutamide",
            "KEGG: C08164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10F3N3O4",
        "id": "cpd05123",
        "inchikey": "XWXYUMMDTVBTOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Nilutamide",
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            "GC",
            "EQ"
        ],
        "pka": "1:9:15.01",
        "pkb": "1:8:-4.47;1:10:-9.32",
        "smiles": "CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toremifene",
        "abstract_compound": null,
        "aliases": [
            "Name: Toremifene",
            "KEGG: C08166"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.54,
        "deltagerr": 3.11,
        "formula": "C26H29ClNO",
        "id": "cpd05124",
        "inchikey": "XFCLJVABOIYOMF-QPLCGJKRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Toremifene",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.17;1:27:8.76",
        "smiles": "C[NH+](C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meloxicam",
        "abstract_compound": null,
        "aliases": [
            "Name: Meloxicam",
            "KEGG: C08169"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12N3O4S2",
        "id": "cpd05125",
        "inchikey": "ZRVUJXDFFKFLMG-UHFFFAOYSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Meloxicam",
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        "pkb": "1:8:-8.14;1:17:-4.60;1:19:0.47",
        "smiles": "Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium thiosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Mercapto-benzoic acid, monosodium salt; Sodium thiosalicylate",
            "KEGG: C08171"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 2.98,
        "formula": "C7H4NaO2S",
        "id": "cpd05126",
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        "mass": 23.0,
        "name": "Sodium thiosalicylate",
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        ],
        "pka": "1:6:6.19;1:9:3.34;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1[S-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortisyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Cortisone acetate; Cortisyl",
            "KEGG: C08173"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -161.67,
        "deltagerr": 6.85,
        "formula": "C23H30O6",
        "id": "cpd05127",
        "inchikey": "ITRJWOMZKQRYTA-RFZYENFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Cortisyl",
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            "EQ"
        ],
        "pka": "1:7:18.43;1:23:16.24;1:25:12.60",
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        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexamethasone acetate anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexamethasone acetate anhydrous",
            "KEGG: C08174"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 434.0,
        "name": "Dexamethasone acetate anhydrous",
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        "pka": "1:7:17.98;1:19:13.67;1:24:12.44;1:27:16.21",
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        "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrocortisone cypionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrocortisone cypionate",
            "KEGG: C08176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.78,
        "deltagerr": 7.17,
        "formula": "C29H42O6",
        "id": "cpd05129",
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        "linked_compound": null,
        "mass": 486.0,
        "name": "Hydrocortisone cypionate",
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        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrocortisone sodium succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrocortisone sodium succinate",
            "KEGG: C08178"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -244.44,
        "deltagerr": 6.84,
        "formula": "C25H33NaO8",
        "id": "cpd05130",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 23.0,
        "name": "Hydrocortisone sodium succinate",
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        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "M-Predrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate; 6alpha-Methylprednisolone 21-acetate; M-Predrol; Methylprednisolone acetate",
            "KEGG: C08179"
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        "deltagerr": 6.77,
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        "id": "cpd05131",
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        "mass": 416.0,
        "name": "M-Predrol",
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        "pka": "1:7:18.35;1:20:14.87;1:24:12.61;1:25:16.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pricortin",
        "abstract_compound": null,
        "aliases": [
            "Name: Prednisolone 21-acetate; Prednisolone acetate; Pricortin",
            "KEGG: C08180"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -159.22,
        "deltagerr": 6.8,
        "formula": "C23H30O6",
        "id": "cpd05132",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 402.0,
        "name": "Pricortin",
        "notes": [
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        "pka": "1:7:18.40;1:20:14.87;1:23:12.61;1:24:16.27",
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        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prednisolone tebutate",
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        "aliases": [
            "Name: Prednisolone butyl acetete; Prednisolone tebutate",
            "KEGG: C08182"
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        "charge": 0,
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        "deltagerr": 6.82,
        "formula": "C27H38O6",
        "id": "cpd05133",
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        "mass": 458.0,
        "name": "Prednisolone tebutate",
        "notes": [
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        "pka": "1:7:18.40;1:20:14.87;1:23:12.61;1:24:16.27",
        "pkb": "1:18:-5.03;1:20:-2.85;1:23:-3.84;1:25:-8.64;1:29:-7.05",
        "smiles": "CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triamcinolone acetonide",
        "abstract_compound": null,
        "aliases": [
            "Name: Triamcinolone acetonide",
            "KEGG: C08183"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H31FO6",
        "id": "cpd05134",
        "inchikey": "YNDXUCZADRHECN-JNQJZLCISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Triamcinolone acetonide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.98;1:21:13.40;1:27:14.02",
        "pkb": "1:18:-5.66;1:21:-3.39;1:24:-4.93;1:25:-8.73;1:27:-3.33;1:28:-4.10",
        "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triamcinolone diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Triamcinolone diacetate",
            "KEGG: C08184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H31FO8",
        "id": "cpd05135",
        "inchikey": "XGMPVBXKDAHORN-RBWIMXSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "Triamcinolone diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.98;1:21:13.65;1:24:11.73;1:26:15.90",
        "pkb": "1:18:-5.52;1:21:-3.39;1:24:-4.23;1:25:-8.70;1:30:-7.31;1:34:-6.73",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triamcinolone hexacetonide",
        "abstract_compound": null,
        "aliases": [
            "Name: Triamcinolone hexacetonide",
            "KEGG: C08185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H41FO7",
        "id": "cpd05136",
        "inchikey": "TZIZWYVVGLXXFV-FLRHRWPCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "Triamcinolone hexacetonide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.98;1:21:13.63;1:26:15.46",
        "pkb": "1:18:-5.64;1:21:-3.39;1:24:-4.92;1:25:-8.81;1:28:-4.10;1:34:-7.07",
        "smiles": "CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fludrocortisone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fludrocortisone acetate",
            "KEGG: C08186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31FO6",
        "id": "cpd05137",
        "inchikey": "SYWHXTATXSMDSB-GSLJADNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Fludrocortisone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.12;1:17:13.69;1:25:16.25;1:30:12.58",
        "pkb": "1:15:-5.08;1:17:-3.39;1:24:-8.64;1:29:-7.01;1:30:-3.84",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cabergoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Cabergoline",
            "KEGG: C08187"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H39N5O2",
        "id": "cpd05138",
        "inchikey": "KORNTPPJEAJQIU-KJXAQDMKSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Cabergoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:17.07;1:25:15.25",
        "pkb": "1:7:8.02;1:21:-6.01;1:31:9.32",
        "smiles": "C=CC[NH+]1C[C@H](C(=O)N(CCC[NH+](C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sermorelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sermorelin",
            "KEGG: C08192"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -1196.95,
        "deltagerr": 22.1,
        "formula": "C149H250N44O42S",
        "id": "cpd05139",
        "inchikey": "WGWPRVFKDLAUQJ-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3358.0,
        "name": "Sermorelin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:56:3.28;1:203:3.89",
        "pkb": "1:73:7.73;1:102:11.50;1:110:10.47;1:169:11.96;1:176:9.90;1:236:12.44",
        "smiles": "CCC(C)C(NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)CC)C(C)C)C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aurothioglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: Aurothioglucose; Solganal; Solganol; aurothioglucose; gold thioglucose",
            "KEGG: C08193",
            "MetaCyc: CPD-11946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.09,
        "deltagerr": 0.86,
        "formula": "C6H11AuO5S",
        "id": "cpd05140",
        "inchikey": "XHVAWZZCDCWGBK-WYRLRVFGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Aurothioglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.40;1:8:15.07;1:11:14.46;1:12:12.51",
        "pkb": "1:2:-4.28;1:7:-3.65;1:8:-2.98;1:11:-3.66;1:12:-3.72",
        "smiles": "OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meclofenoxate",
        "abstract_compound": null,
        "aliases": [
            "Name: Meclofenoxate",
            "KEGG: C08195"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.2,
        "deltagerr": 1.65,
        "formula": "C12H17ClNO3",
        "id": "cpd05141",
        "inchikey": "XZTYGFHCIAKPGJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Meclofenoxate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-4.89;1:12:-7.92;1:15:8.42",
        "smiles": "C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neo proserine",
        "abstract_compound": null,
        "aliases": [
            "Name: Neo proserine; Neostigmine bromide",
            "KEGG: C08197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.57,
        "deltagerr": 2.52,
        "formula": "C12H19BrN2O2",
        "id": "cpd05142",
        "inchikey": "LULNWZDBKTWDGK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Neo proserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-8.00",
        "pkb": "",
        "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylcholine chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylcholine chloride",
            "KEGG: C08201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.26,
        "deltagerr": 2.03,
        "formula": "C7H16ClNO2",
        "id": "cpd05143",
        "inchikey": "JUGOREOARAHOCO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Acetylcholine chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:10:-7.01",
        "smiles": "CC(=O)OCC[N+](C)(C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxercalciferol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha-Hydroxyergocalciferol; Doxercalciferol",
            "KEGG: C08211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.21,
        "deltagerr": 7.53,
        "formula": "C28H44O2",
        "id": "cpd05144",
        "inchikey": "HKXBNHCUPKIYDM-CGMHZMFXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Doxercalciferol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.39;1:30:15.29",
        "pkb": "1:29:-3.02;1:30:-2.76",
        "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levothyroxine sodium anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Levothyroxine sodium anhydrous",
            "KEGG: C08212"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 60.49,
        "deltagerr": 4.21,
        "formula": "C15H11I4NNaO4",
        "id": "cpd05145",
        "inchikey": "YDTFRJLNMPSCFM-YDALLXLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Levothyroxine sodium anhydrous",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.43;1:24:0.27;2:1:3.09",
        "pkb": "1:2:-3.79;1:17:-6.92;1:22:9.43",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iopanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Iopanoic acid",
            "KEGG: C08217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 114.88,
        "deltagerr": 3.26,
        "formula": "C11H11I3NO2",
        "id": "cpd05146",
        "inchikey": "OIRFJRBSRORBCM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "Iopanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:19.25;1:14:2.85",
        "pkb": "1:13:1.76",
        "smiles": "CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium iodide",
            "KEGG: C08219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "IK",
        "id": "cpd05147",
        "inchikey": "NLKNQRATVPKPDG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "Potassium iodide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-9.00",
        "pkb": "",
        "smiles": "[I-].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levobunolol hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Levobunolol hydrochloride",
            "KEGG: C08228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 180.41,
        "deltagerr": 2.61,
        "formula": "C17H26ClNO3",
        "id": "cpd05148",
        "inchikey": "DNTDOBSIBZKFCP-YDALLXLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Levobunolol hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.68;1:16:14.09;2:1:-7.00",
        "pkb": "1:8:-5.23;1:12:-7.50;1:16:-3.20;1:17:9.75",
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin B12a",
        "abstract_compound": null,
        "aliases": null,
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H90CoN13O15P",
        "id": "cpd05149",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1346.0,
        "name": "Vitamin B12a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Tirofiban hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Tirofiban hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H36N2O5S",
        "id": "cpd05150",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Tirofiban hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Risedronate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-hydroxy-1-phosphono-2-pyridin-3-yl-ethyl)phosphonic acid; Risedronate; Risedronic acid; risedronate; risedronic acid",
            "KEGG: C08233",
            "MetaCyc: RISEDRONATE",
            "PlantCyc: RISEDRONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -395.0,
        "deltagerr": 1.68,
        "formula": "C7H8NO7P2",
        "id": "cpd05151",
        "inchikey": "IIDJRNMFWXDHID-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Risedronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.14;1:13:0.68;1:15:1.44;1:16:7.43;1:17:13.01",
        "pkb": "1:7:4.91;1:17:-5.21",
        "smiles": "O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cymarose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dideoxy-3-O-methyl-D-ribo-hexose; Cymarose; D-Cymarose; beta-Cymaropyranose",
            "KEGG: C08234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.82,
        "deltagerr": 0.54,
        "formula": "C7H14O4",
        "id": "cpd05152",
        "inchikey": "DBDJCJKVEBFXHG-XZBKPIIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Cymarose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.29;1:11:12.32",
        "pkb": "1:4:-3.93;1:6:-3.58;1:9:-4.57;1:11:-3.95",
        "smiles": "CO[C@H]1C[C@H](O)O[C@H](C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digitalose",
        "abstract_compound": null,
        "aliases": [
            "Name: Digitalose; beta-D-Digitalopyranose",
            "KEGG: C08235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.4,
        "deltagerr": 1.53,
        "formula": "C7H14O5",
        "id": "cpd05153",
        "inchikey": "OEKPKBBXXDGXNB-IBISWUOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Digitalose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.91;1:8:13.61;1:12:11.31",
        "pkb": "1:4:-3.95;1:6:-3.62;1:8:-3.95;1:10:-4.59;1:12:-4.39",
        "smiles": "CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mannoheptulose",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannoheptulose; alpha-D-Mannoheptulopyranose",
            "KEGG: C08236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.75,
        "deltagerr": 0.42,
        "formula": "C7H14O7",
        "id": "cpd05154",
        "inchikey": "HAIWUXASLYEWLM-VEIUFWFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Mannoheptulose",
        "notes": [
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            "EQ",
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        "pka": "1:5:10.28;1:8:12.57;1:9:14.22;1:12:14.70;1:13:13.41;1:14:15.20",
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        "abbreviation": "Oleandrose",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C08237"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.38,
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        "linked_compound": null,
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        "name": "Oleandrose",
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        "pka": "1:6:13.29;1:11:12.32",
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        "aliases": [
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            "BrachyCyc: CPD-8066",
            "CornCyc: CPD-8066",
            "KEGG: C08238",
            "MetaCyc: CPD-8066"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -414.95,
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        "linked_compound": null,
        "mass": 990.0,
        "name": "Ajugose",
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        "pka": "1:9:11.52;1:14:13.67;1:17:12.43;1:21:13.03;1:29:14.21;1:40:12.18;1:51:11.91;1:62:12.69",
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    {
        "abbreviation": "Gentianose",
        "abstract_compound": null,
        "aliases": [
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        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 0.89,
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        "name": "Gentianose",
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        "pka": "1:9:11.70;1:14:13.92;1:17:12.15;1:21:14.53;1:23:12.99;1:29:12.54;1:32:15.07;1:33:13.41",
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        "abbreviation": "Gentiobiose",
        "abstract_compound": null,
        "aliases": [
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        "name": "Gentiobiose",
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        "abbreviation": "Lepidimoide",
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        "aliases": [
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        "charge": 0,
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        "abbreviation": "Lychnose",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 666.0,
        "name": "Lychnose",
        "notes": null,
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        "source": "Orphan"
    },
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        "abbreviation": "Melezitose",
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        "aliases": [
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            "KEGG: C08243; G00456",
            "MetaCyc: CPD-13409"
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        "charge": 0,
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        "name": "Melezitose",
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    {
        "abbreviation": "Neohesperidose",
        "abstract_compound": null,
        "aliases": [
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        "name": "Neohesperidose",
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    {
        "abbreviation": "Primeverose",
        "abstract_compound": null,
        "aliases": [
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        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
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        "mass": 312.0,
        "name": "Primeverose",
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        "pka": "1:7:13.29;1:11:15.16;1:12:12.16;1:15:11.25;1:17:12.74;1:20:14.60;1:21:13.79",
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    },
    {
        "abbreviation": "Robinobiose",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C08246"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -128.0,
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        "formula": "C12H22O10",
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        "linked_compound": null,
        "mass": 326.0,
        "name": "Robinobiose",
        "notes": [
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        "pka": "1:6:13.22;1:10:15.13;1:11:12.14;1:13:13.74;1:17:12.71;1:20:14.56;1:22:11.25",
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    },
    {
        "abbreviation": "Rutinose",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-12733"
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        "charge": 0,
        "comprised_of": null,
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        "mass": 326.0,
        "name": "Rutinose",
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        "pka": "1:6:13.22;1:10:15.13;1:11:12.14;1:13:13.74;1:17:12.71;1:20:14.56;1:22:11.25",
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    {
        "abbreviation": "Sesamose",
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        "aliases": [
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        "charge": 0,
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        "name": "Sesamose",
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        "pka": "1:9:11.63;1:14:13.37;1:18:12.05;1:22:13.74;1:29:12.39;1:32:14.08;1:40:12.77;1:43:14.50",
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    },
    {
        "abbreviation": "Pyrimidine 5'-deoxynucleotide",
        "abstract_compound": null,
        "aliases": [
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        "charge": -1,
        "comprised_of": null,
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        "mass": 278.0,
        "name": "Pyrimidine 5'-deoxynucleotide",
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    {
        "abbreviation": "Sophorose",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-13242"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 342.0,
        "name": "Sophorose",
        "notes": [
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    },
    {
        "abbreviation": "Umbelliferose",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C08251"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -536.13,
        "deltagerr": 4.25,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Umbelliferose",
        "notes": [
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        "pka": "1:9:11.79;1:10:14.90;1:14:13.91;1:21:12.72;1:25:13.53;1:29:12.28;1:32:14.32;1:33:13.14",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Verbascose",
        "abstract_compound": null,
        "aliases": [
            "Name: Verbascose; alpha-D-Galp-(1->6)-alpha-D-Galp-(1-6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf; beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O- alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside; beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside; verbascose",
            "AraCyc: CPD-8065",
            "BrachyCyc: CPD-8065",
            "CornCyc: CPD-8065",
            "KEGG: C08252; G00564",
            "MetaCyc: CPD-8065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -351.27,
        "deltagerr": 1.54,
        "formula": "C30H52O26",
        "id": "cpd05170",
        "inchikey": "FLUADVWHMHPUCG-SWPIJASHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Verbascose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.57;1:14:13.92;1:17:12.91;1:21:14.38;1:29:12.56;1:32:13.50;1:40:11.97;1:51:12.27",
        "pkb": "1:9:-4.04;1:14:-3.69;1:17:-3.95;1:21:-3.68;1:29:-3.95;1:32:-3.68;1:40:-3.95;1:51:-3.95",
        "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clusianose",
        "abstract_compound": null,
        "aliases": [
            "Name: Clusianose",
            "KEGG: C08254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.18,
        "deltagerr": 0.57,
        "formula": "C12H24O11",
        "id": "cpd05171",
        "inchikey": "KMBKXANDSFBRCO-VCKNUUNJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Clusianose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.41;1:12:14.22;1:13:13.52;1:14:15.50;1:17:11.86;1:19:14.63;1:20:15.01;1:22:13.02",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:17:-4.00;1:19:-3.73;1:20:-3.14;1:22:-3.52",
        "smiles": "OC[C@@H](O)[C@@H](O)[C@@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perseitol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glycero-D-galacto-heptitol; D-glycero-D-galacto-Heptitol; Perseitol",
            "KEGG: C08255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.6,
        "deltagerr": 0.41,
        "formula": "C7H16O7",
        "id": "cpd05172",
        "inchikey": "OXQKEKGBFMQTML-BIVRFLNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Perseitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.49;1:6:12.46;1:8:13.13;1:10:13.81;1:12:16.14;1:13:15.63;1:14:15.10",
        "pkb": "1:4:-3.65;1:6:-3.64;1:8:-3.64;1:10:-3.52;1:12:-3.52;1:13:-2.97;1:14:-2.97",
        "smiles": "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Quebrachitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Quebrachitol; 1L-2-O-methyl-chiro-inositol; L-quebrachitol",
            "KEGG: C08257",
            "MetaCyc: CPD-8056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.19,
        "deltagerr": 1.81,
        "formula": "C7H14O6",
        "id": "cpd05173",
        "inchikey": "DSCFFEYYQKSRSV-FIZWYUIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "(-)-Quebrachitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:13:15.37",
        "pkb": "1:4:-4.16;1:6:-3.65;1:8:-3.65;1:11:-3.65;1:12:-3.65;1:13:-3.65",
        "smiles": "CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "d-Quercitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Quercitol; d-Quercitol",
            "KEGG: C08258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.36,
        "deltagerr": 1.66,
        "formula": "C6H12O5",
        "id": "cpd05174",
        "inchikey": "IMPKVMRTXBRHRB-MBMOQRBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "d-Quercitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.61;1:6:13.45;1:8:14.35;1:10:15.07;1:11:15.69",
        "pkb": "1:4:-3.64;1:6:-3.61;1:8:-3.61;1:10:-3.22;1:11:-3.22",
        "smiles": "OC1[C@@H](O)[C@H](O)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Viburnitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Viburnitol",
            "KEGG: C08259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.36,
        "deltagerr": 1.66,
        "formula": "C6H12O5",
        "id": "cpd05175",
        "inchikey": "IMPKVMRTXBRHRB-TVIMKVIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "(-)-Viburnitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.61;1:6:13.45;1:8:14.35;1:10:15.07;1:11:15.69",
        "pkb": "1:4:-3.64;1:6:-3.61;1:8:-3.61;1:10:-3.22;1:11:-3.22",
        "smiles": "O[C@H]1[C@H](O)C[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Volemitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol; D-Glycero-D-manno-heptitol; D-glycero-D-manno-Heptitol; Volemitol; volemitol",
            "KEGG: C08260",
            "MetaCyc: CPD-19829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.6,
        "deltagerr": 0.41,
        "formula": "C7H16O7",
        "id": "cpd05176",
        "inchikey": "OXQKEKGBFMQTML-KVTDHHQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Volemitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.46;1:6:13.13;1:8:15.10;1:10:14.49;1:12:13.81;1:13:15.63;1:14:16.14",
        "pkb": "1:4:-3.65;1:6:-3.64;1:8:-3.64;1:10:-3.52;1:12:-3.52;1:13:-2.97;1:14:-2.97",
        "smiles": "OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azelaic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-Heptanedicarboxylic acid; 1,8-nonanedioic acid; Azelaic acid; Nonanedioic acid; azelaic acid; azelate; nonanedioic acid",
            "EcoCyc: CPD0-1265",
            "KEGG: C08261",
            "MetaCyc: CPD0-1265"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -17.59,
        "deltagerr": 0.62,
        "formula": "C9H14O4",
        "id": "cpd05177",
        "inchikey": "BDJRBEYXGGNYIS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Azelaic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.15;1:12:4.98",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isovaleric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbutanoic acid; Isovalerate; Isovaleric acid; isovalerate",
            "BiGG: 3mb",
            "EcoCyc: ISOVALERATE",
            "KEGG: C08262",
            "MetaCyc: ISOVALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.94,
        "deltagerr": 0.35,
        "formula": "C5H9O2",
        "id": "cpd05178",
        "inchikey": "GWYFCOCPABKNJV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "Isovaleric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:5.01",
        "pkb": "",
        "smiles": "CC(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N,N-trimethyl-beta-alanine; Propiobetaine; Trimethylalanine; beta-Alanine betaine; beta-Alaninebetaine; beta-alanine betaine",
            "AraCyc: CPD-6181",
            "BrachyCyc: CPD-6181",
            "CornCyc: CPD-6181",
            "KEGG: C08263",
            "MetaCyc: CPD-6181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.41,
        "deltagerr": 1.97,
        "formula": "C6H13NO2",
        "id": "cpd05179",
        "inchikey": "ACZVSMNFVFBOTM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Trimethylalanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:4.24",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albizziin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-(carbamoylamino)propanoate; Albizziin; L-2-Amino-3-ureidopropionic acid; L-Albizziine; beta-ureidoalanine",
            "KEGG: C08264",
            "MetaCyc: CPD-18251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.03,
        "deltagerr": 0.88,
        "formula": "C4H9N3O3",
        "id": "cpd05180",
        "inchikey": "GZYFIMLSHBLMKF-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Albizziin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.08;1:6:2.03",
        "pkb": "1:4:8.50;1:10:-2.35",
        "smiles": "NC(=O)NC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alliin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-L-Alliin; (+)-L-alliin; (S)-3-(Allylsulphinyl)-L-alanine; (S)-3-(allylsulphinyl)-L-alanine; (S)-S-Allyl-L-cysteine sulfoxide; (S)-S-allyl-L-cysteine sulfoxide; (S)-allyl-L-cystein-S-oxid; 3-(Allylsulfinyl)alanin; 3-(allylsulfinyl)alanin; ACSO; Alliin; S-Allyl-L-cystein-S-oxid; alliin",
            "AraCyc: CPD-9269",
            "BrachyCyc: CPD-9269",
            "CornCyc: CPD-9269",
            "KEGG: C08265",
            "MetaCyc: CPD-9269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO3S",
        "id": "cpd05181",
        "inchikey": "XUHLIQGRKRUKPH-ITZCMCNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Alliin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.14;1:10:1.84",
        "pkb": "1:4:-8.57;1:8:8.45",
        "smiles": "C=CCS(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-alpha-Amino-gamma-oxalylaminobutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alpha-Amino-gamma-oxalylaminobutyric acid",
            "KEGG: C08266"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.19,
        "deltagerr": 0.67,
        "formula": "C6H9N2O5",
        "id": "cpd05182",
        "inchikey": "DSBZQNMJXKJWTO-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "L-alpha-Amino-gamma-oxalylaminobutyric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.70;1:8:15.52;1:12:2.92",
        "pkb": "1:4:9.09;1:11:-5.55",
        "smiles": "[NH3+][C@@H](CCNC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azetidyl-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-(-)-Azetidine-2-carboxylic acid; (S)-(-)-azetidine-2-carboxylate; (S)-azetidine-2-carboxylate; Azetidine-2-carboxylic acid; Azetidinecarboxylic acid; Azetidyl-2-carboxylic acid; L-Azetidine 2-carboxylic acid; L-azetidine-2-carboxylate; azetidine-2-carboxylate; l-(-)-azetidine-2-carboxylate",
            "AraCyc: CPD0-1104",
            "EcoCyc: CPD0-1104",
            "KEGG: C08267",
            "MetaCyc: CPD-20867; CPD0-1104",
            "PlantCyc: CPD0-1104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.39,
        "deltagerr": 2.05,
        "formula": "C4H7NO2",
        "id": "cpd05183",
        "inchikey": "IADUEWIQBXOCDZ-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Azetidyl-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.76",
        "pkb": "1:3:10.68",
        "smiles": "O=C([O-])[C@@H]1CC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Baikiain",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dehydropipecolic acid; L-Baikiain",
            "KEGG: C08268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.83,
        "deltagerr": 2.33,
        "formula": "C6H9NO2",
        "id": "cpd05184",
        "inchikey": "YCQPUTODZKESPK-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "L-Baikiain",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.96",
        "pkb": "1:3:9.92",
        "smiles": "O=C([O-])[C@@H]1CC=CC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betonicine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Betonicine; (-)-betonicine; (2,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate; Betonicine; trans-4-hydroxy-L-proline betaine; trans-hydroxyproline betaine",
            "KEGG: C08269",
            "MetaCyc: CPD-17183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13NO3",
        "id": "cpd05185",
        "inchikey": "MUNWAHDYFVYIKH-RITPCOANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Betonicine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.06;1:11:13.30",
        "pkb": "1:11:-3.56",
        "smiles": "C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Canaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Canaline; L-2-amino-4-(aminooxy)butyrate; L-2-amino-4-(aminooxy)butyric acid; L-Canaline; L-a-amino-g-(aminooxy)-n-butyric acid; L-canaline",
            "AraCyc: L-CANALINE",
            "BrachyCyc: L-CANALINE",
            "ChlamyCyc: L-CANALINE",
            "KEGG: C08270",
            "MetaCyc: L-CANALINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.19,
        "deltagerr": 0.62,
        "formula": "C4H10N2O3",
        "id": "cpd05186",
        "inchikey": "FQPGMQABJNQLLF-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Canaline",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.24",
        "pkb": "1:4:9.46;1:9:4.40",
        "smiles": "NOCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coprine",
        "abstract_compound": null,
        "aliases": [
            "Name: Coprine; N(5)-(1-Hydroxycyclopropyl)-L-glutamine",
            "KEGG: C08271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.17,
        "deltagerr": 1.71,
        "formula": "C8H14N2O4",
        "id": "cpd05187",
        "inchikey": "OEEZRBUCLFMTLD-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Coprine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.96;1:5:13.16;1:13:2.07",
        "pkb": "1:5:-3.35;1:8:-1.99;1:12:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)NC1(O)CC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kinetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Furfuryladenine; Kinetin; kinetin",
            "AraCyc: CPD-4609",
            "CornCyc: CPD-4609",
            "KEGG: C08272",
            "MetaCyc: CPD-4609",
            "PlantCyc: CPD-4609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.46,
        "deltagerr": 3.35,
        "formula": "C10H9N5O",
        "id": "cpd05188",
        "inchikey": "QANMHLXAZMSUEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "Kinetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:16.03;1:7:9.86",
        "pkb": "1:4:-0.58;1:5:-9.23;1:6:4.01;1:8:-8.10;1:14:-2.99",
        "smiles": "c1coc(CNc2ncnc3[nH]cnc23)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dihydrophenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dihydrophenylalanine; L-2,5-Dihydrophenylalanine",
            "KEGG: C08273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.83,
        "deltagerr": 1.68,
        "formula": "C9H13NO2",
        "id": "cpd05189",
        "inchikey": "FSZMHEMPLAVBQZ-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2,5-Dihydrophenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.59",
        "pkb": "1:9:9.47",
        "smiles": "[NH3+][C@@H](CC1=CCC=CC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "djenk",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-(methylenedithio)-di-L-alanine; 3,3'-methylenedithiobis(2-aminopropanoic acid); Djenkolate; Djenkolic acid; L-Djenkolic acid; L-cysteine thioacetal of formaldehyde; L-djenkolate; L-djenkolic acid; alanine, 3,3'-(methylenedithio)di-; beta,beta'-methylenedithiodialanine; djenkolate; djenkolic acid",
            "BiGG: djenk",
            "EcoCyc: CPD-3740",
            "KEGG: C08275",
            "MetaCyc: CPD-3740",
            "iYO844: djenk"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.42,
        "deltagerr": 1.84,
        "formula": "C7H14N2O4S2",
        "id": "cpd05190",
        "inchikey": "JMQMNWIBUCGUDO-WHFBIAKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Djenkolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.67;1:14:2.45",
        "pkb": "1:4:9.43;1:13:8.83",
        "smiles": "[NH3+][C@@H](CSCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3mtp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Methylthio)propionic acid; 3-(methylsulfanyl)propanoate; 3-(methylthio)propanoate; 3-Methylthiopropionate; 3-S-methylmercaptopropionate; 3-S-methylthiopropionate; 3-methylthiopropionate; 3-methylthiopropionic acid; MMPA; methyl-3-mercaptopropionate; methyl-beta-mercaptopropionate; methylmercaptopropionate",
            "AraCyc: CPD-7672",
            "BiGG: mtpp",
            "ChlamyCyc: CPD-7672",
            "KEGG: C08276",
            "MetaCyc: CPD-7672"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.53,
        "deltagerr": 0.99,
        "formula": "C4H7O2S",
        "id": "cpd05191",
        "inchikey": "CAOMCZAIALVUPA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "3-Methylthiopropionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.68",
        "pkb": "",
        "smiles": "CSCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-3623",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,10-decanedioic acid; 1,8-Octanedicarboxylic acid; Decanedioic acid; Sebacic acid; decanedicarboxylic acid; decanedioic acid; n-decanedioic acid; sebacate; sebacic acid",
            "EcoCyc: CPD-3623",
            "KEGG: C08277",
            "MetaCyc: CPD-3623",
            "iAbaylyiv4: CPD-3623"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 3.57,
        "deltagerr": 0.7,
        "formula": "C10H16O4",
        "id": "cpd05192",
        "inchikey": "CXMXRPHRNRROMY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "sebacate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.72;1:13:5.32",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SUBERATE",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Hexanedicarboxylic acid; 1,6-hexanedicarboxylic acid; 1,8-Octanedioic acid; 1,8-octanedioic acid; Cork acid; Octanedioic acid; Suberic acid; octanedioate; octanedioic acid; suberate; suberic acid",
            "EcoCyc: CPD0-1264",
            "KEGG: C08278",
            "MetaCyc: CPD0-1264",
            "PlantCyc: CPD0-1264",
            "iAbaylyiv4: SUBERATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -38.75,
        "deltagerr": 0.54,
        "formula": "C8H12O4",
        "id": "cpd05193",
        "inchikey": "TYFQFVWCELRYAO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "suberate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.15;1:11:4.90",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiglic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2,3-Dimethylacrylic acid; (E)-2-methylbut-2-enoate; Tiglic acid; tiglate; tiglic acid",
            "KEGG: C08279",
            "MetaCyc: CPD-7077"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 5.95,
        "deltagerr": 0.5,
        "formula": "C5H7O2",
        "id": "cpd05194",
        "inchikey": "UIERETOOQGIECD-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.0,
        "name": "Tiglic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.78",
        "pkb": "",
        "smiles": "C/C=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hypoglycine B",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-5-[[(2S)-1-hydroxy-3-[(1S)-2-methylidenecyclopropyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid; Hypoglycin B; Hypoglycin_B; Hypoglycine B; L-gamma-Glutamyl-L-hypoglycin; L-gamma-glutamyl-L-hypoglycin; gamma-glutamyl-beta-(methylenecyclopropyl)-alanine; hypoglycin B; hypoglycine B; y-L-glutamyl-a-amino-beta-2-methylenecyclopropylpropionic acid",
            "AraCyc: CPD-9700",
            "BrachyCyc: CPD-9700",
            "CornCyc: CPD-9700",
            "KEGG: C08280",
            "MetaCyc: CPD-9700"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -15.45,
        "deltagerr": 1.53,
        "formula": "C12H17N2O5",
        "id": "cpd05195",
        "inchikey": "UYDZYCPIQSRXKU-NPPUSCPJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Hypoglycine B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.24;1:10:3.93;1:18:1.82",
        "pkb": "1:13:-1.63;1:17:9.31",
        "smiles": "C=C1CC1C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Behenic acid; Docosanoate; Docosanoic acid; behenate; behenic acid; docosanoate; docosanoic acid",
            "AraCyc: DOCOSANOATE",
            "CornCyc: DOCOSANOATE",
            "KEGG: C08281",
            "MetaCyc: DOCOSANOATE",
            "PlantCyc: DOCOSANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 367.11,
        "deltagerr": 1.82,
        "formula": "C22H43O2",
        "id": "cpd05196",
        "inchikey": "UKMSUNONTOPOIO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chaulmoogric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Chaulmoogric acid",
            "KEGG: C08282"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.54,
        "deltagerr": 1.33,
        "formula": "C18H31O2",
        "id": "cpd05197",
        "inchikey": "XMVQWNRDPAAMJB-QGZVFWFLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Chaulmoogric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.95",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCCCCC[C@@H]1C=CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homostachydrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Homostachydrine",
            "KEGG: C08283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15NO2",
        "id": "cpd05198",
        "inchikey": "XULZWQRXYTVUTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "Homostachydrine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.39",
        "pkb": "",
        "smiles": "C[N+]1(C)CCCCC1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Hydroxy-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Hydroxy-L-arginine",
            "KEGG: C08284"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.26,
        "deltagerr": 1.39,
        "formula": "C6H15N4O3",
        "id": "cpd05199",
        "inchikey": "OPCBKDJCJYBGTQ-BKLSDQPFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "gamma-Hydroxy-L-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.84;1:9:2.20",
        "pkb": "1:5:-2.88;1:7:8.75;1:8:-1.14;1:13:11.81",
        "smiles": "NC(=[NH2+])NCC(O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10,16-Dihydroxyhexadecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,16-Dihydroxyhexadecanoic acid; 10,16-dihydroxyhexadecanoate; 10,16-dihydroxyhexadecanoic acid; 10,16-dihydroxypalmitate; 10,16-dihydroxypalmitic acid; Hexadecanoic acid, 10,16-dihydroxy-",
            "AraCyc: 9--OR-1016-DIHYDROXYPALMITATE",
            "CornCyc: 9--OR-1016-DIHYDROXYPALMITATE",
            "KEGG: C08285",
            "MetaCyc: 1016-DIHYDROXYPALMITATE; 9--OR-1016-DIHYDROXYPALMITATE",
            "PlantCyc: 9--OR-1016-DIHYDROXYPALMITATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 164.39,
        "deltagerr": 1.16,
        "formula": "C16H31O4",
        "id": "cpd05200",
        "inchikey": "VJZBXAQGWLMYMS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "10,16-Dihydroxyhexadecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.48;1:17:16.84;1:19:4.95",
        "pkb": "1:5:-1.20;1:17:-2.07",
        "smiles": "O=C([O-])CCCCCCCCC(O)CCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-gamma-Hydroxy-L-homoarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-gamma-Hydroxy-L-homoarginine",
            "KEGG: C08286"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 62.43,
        "deltagerr": 1.39,
        "formula": "C7H17N4O3",
        "id": "cpd05201",
        "inchikey": "UFBPWFODSIJGPL-UHNVWZDZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "(+)-gamma-Hydroxy-L-homoarginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.18;1:9:2.29",
        "pkb": "1:5:-2.73;1:7:9.08;1:11:-1.02;1:14:12.26",
        "smiles": "NC(=[NH2+])NCC[C@@H](O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Hypoglycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-(2-methylidenecyclopropyl)propanoic acid; Hypoglycin; Hypoglycin A; Hypoglycine A; L-Hypoglycin; L-beta-(methylenecyclopropyl)-alanine; hypoglycin; hypoglycin A; hypoglycine; hypoglycine A",
            "AraCyc: CPD-9699",
            "BrachyCyc: CPD-9699",
            "CornCyc: CPD-9699",
            "KEGG: C08287",
            "MetaCyc: CPD-9699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.83,
        "deltagerr": 1.38,
        "formula": "C7H11NO2",
        "id": "cpd05202",
        "inchikey": "OOJZCXFXPZGUBJ-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "L-Hypoglycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.52",
        "pkb": "1:8:9.51",
        "smiles": "C=C1C[C@H]1C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Indospicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Indospicine; L-Indospicine; L-indospicine",
            "EcoCyc: CPD0-1690",
            "KEGG: C08288",
            "MetaCyc: CPD0-1690"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -82.65,
        "deltagerr": 1.49,
        "formula": "C7H16N3O2",
        "id": "cpd05203",
        "inchikey": "SILQDLDAWPQMEL-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "L-Indospicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:2.53",
        "pkb": "1:6:9.53;1:11:-9.75;1:12:12.88",
        "smiles": "NC(=[NH2+])CCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isowillardiine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(uracil-3-yl)-L-alanine; Isowillardiine; L-isowillardiine; beta-uracil-3-ylalanine; isowillardiine",
            "KEGG: C08289",
            "MetaCyc: ISOWILLARDIINE",
            "PlantCyc: ISOWILLARDIINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.15,
        "deltagerr": 0.96,
        "formula": "C7H9N3O4",
        "id": "cpd05204",
        "inchikey": "AZSWUZQIIMMKOZ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Isowillardiine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.70;1:13:1.78",
        "pkb": "1:7:-5.15;1:11:8.47",
        "smiles": "[NH3+][C@@H](Cn1c(=O)cc[nH]c1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lathyrine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lathyrine; Lathyrine; beta-(2-amino-pyrimidin-4-yl)alanine; lathyrine",
            "KEGG: C08290",
            "MetaCyc: LATHYRINE",
            "PlantCyc: LATHYRINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.9,
        "deltagerr": 1.58,
        "formula": "C7H10N4O2",
        "id": "cpd05205",
        "inchikey": "LIRGSTWGMWYHBN-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Lathyrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:16.54;1:12:0.90",
        "pkb": "1:3:-3.31;1:9:9.25;1:10:3.73;1:11:-7.33",
        "smiles": "Nc1nccc(C[C@H]([NH3+])C(=O)[O-])n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylamino-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-(methylamino)propanoate; 3-(methylamino)-L-alanine; 3-Methylamino-L-alanine; beta-(methylamino)-L-alanine",
            "KEGG: C08291",
            "MetaCyc: CPD-19642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.55,
        "deltagerr": 1.3,
        "formula": "C4H10N2O2",
        "id": "cpd05206",
        "inchikey": "UJVHVMNGOZXSOZ-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "3-Methylamino-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.96",
        "pkb": "1:4:6.61;1:5:9.86",
        "smiles": "C[NH2+]C[C@H](N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(Methylenecyclopropyl)glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alpha-(methylenecyclopropyl)-glycine; MCPG; alpha-(Methylenecyclopropyl)glycine",
            "BrachyCyc: CPD-9757",
            "KEGG: C08292",
            "MaizeCyc: CPD-9757",
            "MetaCyc: CPD-9757",
            "PlantCyc: CPD-9757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.67,
        "deltagerr": 1.37,
        "formula": "C6H9NO2",
        "id": "cpd05207",
        "inchikey": "MPIZVHPMGFWKMJ-AKGZTFGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "alpha-(Methylenecyclopropyl)glycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.41",
        "pkb": "1:8:9.52",
        "smiles": "C=C1CC1[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Se-Methyl-L-selenocysteine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO2Se",
        "id": "cpd05208",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Se-Methyl-L-selenocysteine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "O-Oxalylhomoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Oxalyl-L-homoserine; O-Oxalylhomoserine",
            "KEGG: C08294"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -159.52,
        "deltagerr": 0.58,
        "formula": "C6H8NO6",
        "id": "cpd05209",
        "inchikey": "VKKDEHWBBKSWQQ-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "O-Oxalylhomoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.38;1:12:1.44",
        "pkb": "1:8:-8.30;1:11:9.46",
        "smiles": "[NH3+][C@@H](CCOC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-[(E)-Prop-1-enyl]-L-cysteine S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: S-[(E)-Prop-1-enyl]-L-cysteine S-oxide",
            "KEGG: C08295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO3S",
        "id": "cpd05210",
        "inchikey": "OKYHUOHBRKWCQJ-FTJYXMLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "S-[(E)-Prop-1-enyl]-L-cysteine S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:1.84",
        "pkb": "1:4:-4.84;1:8:8.44",
        "smiles": "C/C=C/S(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quisqualic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-quisqualic acid; Quisqualic acid; quisqualate; quisqualic acid",
            "KEGG: C08296",
            "MetaCyc: CPD-11771"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -169.77,
        "deltagerr": 1.25,
        "formula": "C5H6N3O5",
        "id": "cpd05211",
        "inchikey": "KTMSAGBXTFEWCQ-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Quisqualic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:5.74;1:12:1.46",
        "pkb": "1:11:8.55",
        "smiles": "[NH3+][C@@H](Cn1oc(=O)[n-]c1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Selenocystathionine",
        "abstract_compound": null,
        "aliases": [
            "BiGG: selcyst"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N2O4Se",
        "id": "cpd05212",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "L-Selenocystathionine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Tricholomic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricholomic acid; alpha-Amino-3-oxo-5-isoxazolidineacetic acid",
            "KEGG: C08298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.14,
        "deltagerr": 1.42,
        "formula": "C5H8N2O4",
        "id": "cpd05213",
        "inchikey": "NTHMUJMQOXQYBR-OKKQSCSOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Tricholomic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:7.51;1:9:1.69",
        "pkb": "1:4:-5.28;1:11:9.11",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H]1CC(=O)NO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bufotenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-HydroxyN,N-dimethyltryptamine; Bufotenin; Bufotenine; N,N-Dimethylserotonin; N,N-dimethyl-5-hydroxytryptamine; bufotenin; bufotenine; dimethylserotonin; mappin; mappine",
            "KEGG: C08299",
            "MetaCyc: BUFOTENINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 29.61,
        "deltagerr": 1.96,
        "formula": "C12H17N2O",
        "id": "cpd05214",
        "inchikey": "VTTONGPRPXSUTJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Bufotenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.22;1:10:9.23",
        "pkb": "1:10:-5.51;1:13:9.91",
        "smiles": "C[NH+](C)CCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cathine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Norpseudoephedrine; (+)-norpseudoephedrine; (1S,2S)-(+)-norpseudoephedrine; (1S,2S)-2-amino-1-phenylpropan-1-ol; Cathine; D-Cathine; D-cathine; norpseudoephedrine",
            "KEGG: C08300",
            "MetaCyc: CPD-9953",
            "PlantCyc: CPD-9953"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 126.5,
        "deltagerr": 0.69,
        "formula": "C9H14NO",
        "id": "cpd05215",
        "inchikey": "DLNKOYKMWOXYQA-IONNQARKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Cathine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.90",
        "pkb": "1:6:-3.28;1:9:9.37",
        "smiles": "C[C@H]([NH3+])[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cathinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-(-)-2-amino-1-phenylpropan-1-one; Cathinone; D-Cathinone; cathinone",
            "KEGG: C08301",
            "MetaCyc: CPD-9950",
            "PlantCyc: CPD-9950"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.53,
        "deltagerr": 0.7,
        "formula": "C9H12NO",
        "id": "cpd05216",
        "inchikey": "PUAQLLVFLMYYJJ-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Cathinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.89",
        "pkb": "1:6:-8.07;1:10:7.55",
        "smiles": "C[C@H]([NH3+])C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dimethyltryptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: DMT; N,N-Dimethyltryptamine",
            "KEGG: C08302"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 69.09,
        "deltagerr": 1.96,
        "formula": "C12H17N2",
        "id": "cpd05217",
        "inchikey": "DMULVCHRPCFFGV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "N,N-Dimethyltryptamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:17.16",
        "pkb": "1:12:9.55",
        "smiles": "C[NH+](C)CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galegine",
        "abstract_compound": null,
        "aliases": [
            "Name: Galegine",
            "KEGG: C08303"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 171.58,
        "deltagerr": 1.38,
        "formula": "C6H14N3",
        "id": "cpd05218",
        "inchikey": "UVMLHMAIUVSYOL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Galegine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-1.47;1:9:12.44",
        "smiles": "CC(C)=CCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gramine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1H-indol-3-ylmethyl)dimethylamine; Gramine; gramine",
            "KEGG: C08304",
            "MetaCyc: CPD-8915",
            "PlantCyc: CPD-8915"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.47,
        "deltagerr": 1.96,
        "formula": "C11H15N2",
        "id": "cpd05219",
        "inchikey": "OCDGBSUVYYVKQZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Gramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:15.97",
        "pkb": "1:11:8.99",
        "smiles": "C[NH+](C)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gyromitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetaldehyde methylformylhydrazone; Gyromitrin; N'-ethylidene-N-methylformohydrazide; gyromitrin",
            "KEGG: C08305",
            "MetaCyc: CPD-17680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.3,
        "deltagerr": 3.4,
        "formula": "C4H8N2O",
        "id": "cpd05220",
        "inchikey": "IMAGWKUTFZRWSB-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Gyromitrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:2.58",
        "smiles": "C/C=N/N(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexanamine; 1-aminohexane; 1-hexylamine; Hexylamine; hexylamine",
            "KEGG: C08306",
            "MetaCyc: CPD-10098"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 152.74,
        "deltagerr": 0.55,
        "formula": "C6H16N",
        "id": "cpd05221",
        "inchikey": "BMVXCPBXGZKUPN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Hexylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:10.21",
        "smiles": "CCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hordatine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Hordatine A; hordatine A",
            "KEGG: C08307",
            "MetaCyc: CPD-12232",
            "PlantCyc: CPD-12232"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 40.03,
        "deltagerr": 7.02,
        "formula": "C28H40N8O4",
        "id": "cpd05222",
        "inchikey": "KVYNYRIOAYQBFK-WUXMJOGZSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Hordatine A",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.47",
        "pkb": "1:26:-0.09;1:27:-5.96;1:30:-0.64;1:35:11.80;1:37:-1.15;1:40:12.43",
        "smiles": "NC(N)=[NH+]CCCCNC(=O)/C=C/c1ccc2c(c1)C(C(=O)NCCCC[NH+]=C(N)N)C(c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hordatine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Hordatine B",
            "KEGG: C08308"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 329.24,
        "deltagerr": 3.62,
        "formula": "C29H42N8O5",
        "id": "cpd05223",
        "inchikey": "LRLXAXGCQUOKIO-LHYVIZPNSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Hordatine B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.30;1:29:9.47",
        "pkb": "1:29:-5.96;1:32:-0.48;1:37:11.80;1:39:-1.08;1:42:12.42",
        "smiles": "COc1cc(/C=C/C(=O)NCCCCNC(N)=[NH2+])cc2c1O[C@H](c1ccc(O)cc1)[C@H]2C(=O)NCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methoxy-N,N-dimethyltryptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[2-(N,N-Dimethylamino)ethyl]-5-methoxy-indole; 5-Methoxy-N,N-dimethyltryptamine; Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-; Methoxybufotenin; N,N-Dimethyl-5-methoxytryptamine; O-Methylbufotenine",
            "KEGG: C08309"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 44.26,
        "deltagerr": 2.01,
        "formula": "C13H19N2O",
        "id": "cpd05224",
        "inchikey": "ZSTKHSQDNIGFLM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "5-Methoxy-N,N-dimethyltryptamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.44",
        "pkb": "1:12:-4.89;1:13:9.58",
        "smiles": "COc1ccc2[nH]cc(CC[NH+](C)C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylmescaline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylmescaline",
            "KEGG: C08310"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 92.46,
        "deltagerr": 2.75,
        "formula": "C12H20NO3",
        "id": "cpd05225",
        "inchikey": "OTXANOLOOUNVSR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "N-Methylmescaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.59;1:6:-5.15;1:10:-5.72;1:15:10.03",
        "smiles": "C[NH2+]CCc1cc(OC)c(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Muscimol",
        "abstract_compound": null,
        "aliases": [
            "Name: Muscimol",
            "KEGG: C08311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.54,
        "deltagerr": 1.23,
        "formula": "C4H6N2O2",
        "id": "cpd05226",
        "inchikey": "ZJQHPWUVQPJPQT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "Muscimol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:5.86",
        "pkb": "1:3:-5.63;1:7:8.97;1:8:-8.19",
        "smiles": "[NH3+]Cc1cc(=O)[n-]o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psilocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Psilocin; psilocin",
            "KEGG: C08312",
            "MetaCyc: CPD-20617"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 29.61,
        "deltagerr": 1.96,
        "formula": "C12H17N2O",
        "id": "cpd05227",
        "inchikey": "SPCIYGNTAMCTRO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Psilocin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.07;1:10:8.97",
        "pkb": "1:10:-5.64;1:13:9.78",
        "smiles": "C[NH+](C)CCc1c[nH]c2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Skatole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylindole; Skatole; methyl-3-indole; skatole",
            "KEGG: C08313",
            "MetaCyc: SKATOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.44,
        "deltagerr": 1.05,
        "formula": "C9H9N",
        "id": "cpd05228",
        "inchikey": "ZFRKQXVRDFCRJG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Skatole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.48",
        "pkb": "",
        "smiles": "Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Dihydroxystearic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9R,10R)-Dihydroxyoctadecanoic acid; (9R,10S)-9,10-dihydroxystearate; (9R,10S)-dihydroxystearate; 9,10-Dihydroxystearic acid; 9,10-dihydroxystearate",
            "AraCyc: CPD-10515",
            "CornCyc: CPD-10515",
            "KEGG: C08314",
            "MetaCyc: CPD-10515",
            "PlantCyc: CPD-10515"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 205.77,
        "deltagerr": 1.27,
        "formula": "C18H35O4",
        "id": "cpd05229",
        "inchikey": "VACHUYIREGFMSP-DLBZAZTESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "9,10-Dihydroxystearic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.35;1:6:13.91;1:21:4.62",
        "pkb": "1:4:-3.14;1:6:-3.14",
        "smiles": "CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Eleostearic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,13E)-9,11,13-Octadecatrienoic acid; (9Z,11E,13E)-Octadecatrienoic acid; (9Z,11E,13E)-octadecatri-9,11,13-enoate; (9Z,11E,13E)-octadecatri-9,11,13-enoic acid; (9Z,11E,13E)-octadecatrienoate; (9Z,11E,13E)-octadecatrienoic acid; (Z,E,E)-octadeca-9,11,13-trienoic acid; 9-cis,11-trans,13-trans-octadecatrienoic acid; 9c,11t,13t-CLnA; 9c11t13t-18:3; 9cis,11trans,13trans-octadecatrienoic acid; ELA; alpha-ELA; alpha-Eleostearic acid; alpha-eleostearate; alpha-eleostearic acid; c9,t11,t13-CLnA; c9,t11,t13-linolenic acid",
            "KEGG: C08315",
            "MetaCyc: CPD-8231",
            "PlantCyc: CPD-8231"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.51,
        "deltagerr": 1.54,
        "formula": "C18H29O2",
        "id": "cpd05230",
        "inchikey": "CUXYLFPMQMFGPL-WPOADVJFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "alpha-Eleostearic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CCCC/C=C/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erucic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (13Z)-Docosenoic acid; (13Z)-docos-13-enoate; (13Z)-docosenoate; (Z)-13-docosenoate; Erucic acid; cis-13-Docosenoic acid; cis-delta13-docosenoate; docos-13c-enoate; erucate; erucic acid",
            "AlgaGEM: S__40_13Z_41__45_Docosenoic_32_acid_c",
            "AraGEM: S__40_13Z_41__45_Docosenoic_32_acid_c",
            "KEGG: C08316",
            "MetaCyc: CPD-14292",
            "iRS1563: M_C08316_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 366.12,
        "deltagerr": 1.78,
        "formula": "C22H41O2",
        "id": "cpd05231",
        "inchikey": "DPUOLQHDNGRHBS-KTKRTIGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Erucic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Hydroxydodecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Hydroxydodecanoic acid; 12-hydroxydodecanoate; 12-hydroxydodecanoic acid; 12-hydroxylaurate; 12-hydroxylauric acid; omega-Hydroxydodecanoic acid; omega-hydroxydodecanoic acid; omega-hydroxylaurate; omega-hydroxylauric acid",
            "AraCyc: CPD-12282",
            "CornCyc: CPD-12282",
            "KEGG: C08317",
            "MaizeCyc: CPD-12282",
            "MetaCyc: CPD-12282"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 118.11,
        "deltagerr": 0.89,
        "formula": "C12H23O3",
        "id": "cpd05232",
        "inchikey": "ZDHCZVWCTKTBRY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "12-Hydroxydodecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.95;1:15:16.84",
        "pkb": "1:15:-1.99",
        "smiles": "O=C([O-])CCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laetisaric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid; (9Z,12Z)-(8S)-Hydroxyoctadeca-9,12-dienoic acid; 8-Hydroxylinoleic acid; Laetisaric acid",
            "KEGG: C08318"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 242.14,
        "deltagerr": 1.36,
        "formula": "C18H31O3",
        "id": "cpd05233",
        "inchikey": "UKRXAPMQXXXXTD-QMEIEYGNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Laetisaric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.77;1:16:4.74",
        "pkb": "1:5:-1.59",
        "smiles": "CCCCC/C=C\\C/C=C\\[C@H](O)CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Licanic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid; 4-Oxo-9,11,13-octadecatrienoic acid; 4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid; alpha-Licanic acid",
            "KEGG: C08319"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 230.34,
        "deltagerr": 1.55,
        "formula": "C18H27O3",
        "id": "cpd05234",
        "inchikey": "DTRGDWOPRCXRET-WPOADVJFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "alpha-Licanic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.57",
        "pkb": "1:4:-7.36",
        "smiles": "CCCC/C=C/C=C/C=C\\CCCCC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ttc",
        "abstract_compound": null,
        "aliases": [
            "Name: Lignoceric acid; Tetracosanoic acid; lignocerate; lignoceric acid; tetracosanoate; tetracosanoate (n-C24:0); tetracosanoic acid",
            "AraCyc: TETRACOSANOATE",
            "BiGG: lgnc; ttc",
            "KEGG: C08320",
            "MetaCyc: TETRACOSANOATE",
            "PlantCyc: TETRACOSANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 409.42,
        "deltagerr": 2.0,
        "formula": "C24H47O2",
        "id": "cpd05235",
        "inchikey": "QZZGJDVWLFXDLK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malvalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Malvalic acid",
            "KEGG: C08321"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.94,
        "deltagerr": 1.9,
        "formula": "C18H31O2",
        "id": "cpd05236",
        "inchikey": "HPSSZFFAYWBIPY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Malvalic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.75",
        "pkb": "",
        "smiles": "CCCCCCCCC1=C(CCCCCCC(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myristoleic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-Tetradecenoic acid; (9Z)-tetradec-9-enoate; (Z)-Tetradec-9-enoic acid; 9-Tetradecenoic acid; Myristoleic acid; myristoleate",
            "KEGG: C08322",
            "MetaCyc: CPD-20392"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 196.85,
        "deltagerr": 1.06,
        "formula": "C14H25O2",
        "id": "cpd05237",
        "inchikey": "YWWVWXASSLXJHU-WAYWQWQTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Myristoleic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.99",
        "pkb": "",
        "smiles": "CCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nervonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (15Z)-Tetracosenoic acid; (15Z)-tetracosen-15-oate; (15Z)-tetracosenoate; (Z)-15 tetracosenoate; (Z)-15-Tetracosenoic acid; Nervonic acid",
            "AraCyc: CPD-14268",
            "BiGG: nrvnc",
            "CornCyc: CPD-14268",
            "KEGG: C08323",
            "MetaCyc: CPD-14268"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 408.43,
        "deltagerr": 1.96,
        "formula": "C24H45O2",
        "id": "cpd05238",
        "inchikey": "GWHCXVQVJPWHRF-KTKRTIGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Nervonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acalyphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acalyphin",
            "KEGG: C08324"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -254.16,
        "deltagerr": 5.37,
        "formula": "C14H20N2O9",
        "id": "cpd05239",
        "inchikey": "QZRKNNXRNBTODR-JKTRLFLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Acalyphin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:11.47;1:20:12.29;1:23:14.42;1:24:13.21;1:25:15.03",
        "pkb": "1:7:-1.28;1:12:-4.30;1:14:-5.17;1:16:-4.23;1:20:-3.95;1:23:-3.68;1:24:-3.65;1:25:-2.98",
        "smiles": "COC1=CC(=O)N(C)[C@@H](O)[C@]1(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amygdalin",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27NO11",
        "id": "cpd05240",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "Amygdalin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anthemis glycoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthemis glycoside A",
            "KEGG: C08326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -575.25,
        "deltagerr": 7.77,
        "formula": "C39H49NO21",
        "id": "cpd05241",
        "inchikey": "GVPIOFYEBVTHHT-WAUBIPOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.0,
        "name": "Anthemis glycoside A",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.09;1:13:14.09;1:26:12.43;1:29:13.38;1:47:11.67;1:50:13.75;1:57:12.80;1:60:14.51",
        "pkb": "1:8:-3.95;1:13:-3.68;1:26:-3.95;1:29:-3.69;1:47:-3.95;1:50:-3.68;1:57:-3.95;1:60:-3.67",
        "smiles": "N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](OC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthemis glycoside B",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthemis glycoside B",
            "KEGG: C08327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -454.99,
        "deltagerr": 6.84,
        "formula": "C34H41NO17",
        "id": "cpd05242",
        "inchikey": "HIRMPNNQGZEXOM-ZXSTXTMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 735.0,
        "name": "Anthemis glycoside B",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.20;1:13:14.53;1:15:13.00;1:26:12.57;1:29:13.93;1:47:11.75;1:50:15.07;1:51:13.42",
        "pkb": "1:8:-3.95;1:13:-3.68;1:15:-3.65;1:26:-3.95;1:29:-3.69;1:47:-3.95;1:50:-3.68;1:51:-3.65",
        "smiles": "N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](OC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cardiospermin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cardiospermin",
            "KEGG: C08328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -202.71,
        "deltagerr": 5.2,
        "formula": "C11H17NO7",
        "id": "cpd05243",
        "inchikey": "MQTLCYHUTVTHFO-MPVQUNCYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Cardiospermin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.34;1:14:13.19;1:15:14.83;1:19:15.35",
        "pkb": "1:2:-4.14;1:4:-5.01;1:7:-3.95;1:11:-3.68;1:14:-3.65;1:15:-2.98;1:19:-2.77",
        "smiles": "C=C(CO)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deidaclin",
        "abstract_compound": null,
        "aliases": [
            "Name: Deidaclin; NSC 370273",
            "KEGG: C08329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.03,
        "deltagerr": 5.23,
        "formula": "C12H17NO6",
        "id": "cpd05244",
        "inchikey": "HBCFZAXOSTUEHA-ZSOJELSESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Deidaclin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.21;1:17:14.42;1:18:13.20;1:19:15.03",
        "pkb": "1:2:-5.02;1:10:-4.14;1:14:-3.95;1:17:-3.68;1:18:-3.65;1:19:-2.98",
        "smiles": "N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Glucosyloxymandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Glucosyloxymandelonitrile",
            "KEGG: C08330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.28,
        "deltagerr": 5.24,
        "formula": "C14H17NO7",
        "id": "cpd05245",
        "inchikey": "RSMOYVJMDHSTEV-MXNNCRBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "p-Glucosyloxymandelonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.33;1:13:14.42;1:16:13.21;1:17:15.03;1:19:19.01;1:20:11.65",
        "pkb": "1:2:-5.36;1:3:-4.30;1:8:-3.95;1:13:-3.68;1:16:-3.65;1:17:-2.98;1:20:-4.20",
        "smiles": "N#CC(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gynocardin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-; Gynocardin",
            "KEGG: C08331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -239.71,
        "deltagerr": 5.35,
        "formula": "C12H17NO8",
        "id": "cpd05246",
        "inchikey": "HASDUOHKNMHNJA-GDLVSTOPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Gynocardin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.95;1:13:14.66;1:16:12.50;1:19:13.23;1:20:14.19;1:21:15.15",
        "pkb": "1:2:-5.03;1:8:-3.97;1:11:-4.15;1:13:-3.38;1:16:-3.95;1:19:-3.68;1:20:-3.65;1:21:-2.98",
        "smiles": "N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heterodendrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Heterodendrin",
            "KEGG: C08332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -187.62,
        "deltagerr": 5.17,
        "formula": "C11H19NO6",
        "id": "cpd05247",
        "inchikey": "CQWWASNOGSDPRL-MPVQUNCYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Heterodendrin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.42;1:14:13.20;1:15:15.03",
        "pkb": "1:2:-4.12;1:4:-4.99;1:7:-3.95;1:11:-3.68;1:14:-3.65;1:15:-2.98",
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        "source": "Primary Database"
    },
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        "abbreviation": "Linustatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Linustatin; [2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylpropiononitrile)]; linustatin; propane nitrile; propanenitrile",
            "AraCyc: CPD-14594",
            "CornCyc: CPD-14594",
            "KEGG: C08333",
            "MetaCyc: CPD-14594",
            "iAbaylyiv4: PROPANENITRILE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -349.14,
        "deltagerr": 5.81,
        "formula": "C16H27NO11",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "Linustatin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.98;1:12:14.73;1:13:12.43;1:22:11.91;1:26:14.28;1:27:13.47;1:28:15.21",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Lotaustralin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside; Lotaustralin; lotaustralin",
            "AraCyc: CPD-10277",
            "BrachyCyc: CPD-10277",
            "CornCyc: CPD-10277",
            "KEGG: C08334",
            "MetaCyc: CPD-10277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -189.04,
        "deltagerr": 5.18,
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        "is_core": 1,
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        "mass": 261.0,
        "name": "Lotaustralin",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Lucumin",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzeneacetonitrile,alpha-((6-O-beta-D-xylopyranosyl-beta-D- glucopyranosyl)oxy)-,(R)-; Benzeneacetonitrile,alpha-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-,(R)-; Lucumin; Mandelonitrile primeveroside",
            "KEGG: C08335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -274.06,
        "deltagerr": 5.76,
        "formula": "C19H25NO10",
        "id": "cpd05250",
        "inchikey": "YYYCJNDALLBNEG-DZMQVIFMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Lucumin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.26;1:8:12.46;1:13:14.79;1:14:13.06;1:26:11.93;1:29:14.35;1:30:13.57",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Neolinustatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neolinustatin; [(2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile)]; butanenitrile; neolinustatin",
            "AraCyc: CPD-14596",
            "CornCyc: CPD-14596",
            "KEGG: C08336",
            "MetaCyc: CPD-14596"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -347.52,
        "deltagerr": 5.81,
        "formula": "C17H29NO11",
        "id": "cpd05251",
        "inchikey": "WOSYVGNDRYBQCQ-BARGLTKPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Neolinustatin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.43;1:11:14.73;1:16:12.98;1:24:11.91;1:27:14.28;1:28:13.47;1:29:15.21",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Proacaciberin",
        "abstract_compound": null,
        "aliases": [
            "Name: Proacaciberin",
            "KEGG: C08337"
        ],
        "charge": 0,
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        "deltagerr": 5.73,
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        "inchikey": "BHUCUDQLYLLDIA-ZHFVSHRQSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Proacaciberin",
        "notes": [
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        "pka": "1:7:11.93;1:11:13.07;1:14:14.51;1:23:12.46;1:26:13.59;1:27:15.08",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Proacacipetalin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butenenitrile, 2-(beta-D-glucopyranosyloxy)-3-methyl-, (S)-; Proacacipetalin",
            "KEGG: C08338"
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        "charge": 0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 259.0,
        "name": "Proacacipetalin",
        "notes": [
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        "pka": "1:7:12.21;1:11:14.42;1:14:13.20;1:15:15.03",
        "pkb": "1:2:-4.14;1:4:-5.01;1:7:-3.95;1:11:-3.68;1:14:-3.65;1:15:-2.98",
        "smiles": "C=C(C)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proteacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Proteacin",
            "KEGG: C08339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -351.76,
        "deltagerr": 5.88,
        "formula": "C20H27NO12",
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        "inchikey": "RJPLGQRRNXUSQI-UUGBRMIUSA-N",
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        "is_core": 1,
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        "mass": 473.0,
        "name": "Proteacin",
        "notes": [
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        "pka": "1:8:12.42;1:13:14.16;1:17:12.97;1:18:15.33;1:28:11.90;1:31:14.55;1:32:13.45;1:33:14.90",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarmentosin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-; Sarmentosin",
            "KEGG: C08340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -200.24,
        "deltagerr": 5.2,
        "formula": "C11H17NO7",
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        "inchikey": "FWAYDNJCBHNWQD-JBWLPIRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Sarmentosin",
        "notes": [
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        "pka": "1:7:12.21;1:11:13.18;1:13:14.14;1:14:15.12;1:19:14.62",
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        "smiles": "N#C/C(=C\\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarmentosin epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Sarmentosin epoxide",
            "KEGG: C08341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -238.93,
        "deltagerr": 5.69,
        "formula": "C11H17NO8",
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        "inchikey": "MGWCXJDKHMCXRL-YMGPVYFXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Sarmentosin epoxide",
        "notes": [
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        "pka": "1:8:13.66;1:15:12.19;1:18:14.46;1:19:13.06;1:20:15.04",
        "pkb": "1:3:-3.89;1:8:-3.43;1:9:-4.46;1:11:-5.07;1:15:-3.95;1:18:-3.68;1:19:-3.65;1:20:-2.98",
        "smiles": "N#CC1(CO)OC1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triglochinin",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,4E)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid; 2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z); 2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-; Triglochinin; triglochinin",
            "KEGG: C08342",
            "MetaCyc: CPD-14589"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -304.43,
        "deltagerr": 5.27,
        "formula": "C14H15NO10",
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        "inchikey": "LABCALMTQNDOAI-PKNBYVPASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Triglochinin",
        "notes": [
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        "pka": "1:8:12.20;1:13:14.42;1:17:13.20;1:18:15.03;1:22:2.54;1:24:1.88",
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    },
    {
        "abbreviation": "Volkenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Volkenin",
            "KEGG: C08344"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C12H17NO7",
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        "inchikey": "JRCWYCAEAZEYNW-WTMYBKBASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Volkenin",
        "notes": [
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        "pka": "1:12:15.21;1:15:12.21;1:18:13.19;1:19:14.26;1:20:14.73",
        "pkb": "1:2:-5.02;1:10:-4.14;1:12:-2.91;1:15:-3.95;1:18:-3.68;1:19:-3.65;1:20:-2.98",
        "smiles": "N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zierin",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S); Zierin",
            "KEGG: C08345"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.24,
        "formula": "C14H17NO7",
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        "inchikey": "KCVXNPDAHDGXFD-YOVYLDAJSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Zierin",
        "notes": [
            "GC"
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        "pka": "1:5:15.44;1:8:12.21;1:13:14.36;1:17:13.20;1:18:14.88;1:22:9.32",
        "pkb": "1:2:-5.01;1:3:-4.14;1:8:-3.95;1:13:-3.68;1:17:-3.65;1:18:-2.98;1:22:-5.97",
        "smiles": "N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Apiose",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,4R)-4-(hydroxymethyl)tetrahydrofuran-2,3,4-triol; 3-C-hydroxymethyltetrose; beta-D-Apiose; beta-D-apiose",
            "KEGG: C08346",
            "MetaCyc: CPD-13046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.74,
        "deltagerr": 0.39,
        "formula": "C5H10O5",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-D-Apiose",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:5:12.31;1:7:13.86;1:9:15.21;1:10:11.24",
        "pkb": "1:5:-4.03;1:7:-4.04;1:8:-4.36;1:9:-3.14;1:10:-4.40",
        "smiles": "OC[C@@]1(O)CO[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-alpha-D-ribopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-alpha-D-ribopyranose",
            "KEGG: C08347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -140.22,
        "deltagerr": 1.27,
        "formula": "C5H10O4",
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        "inchikey": "ZVQAVWAHRUNNPG-LMVFSUKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "2-Deoxy-alpha-D-ribopyranose",
        "notes": [
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        ],
        "pka": "1:4:15.01;1:6:13.39;1:9:12.34",
        "pkb": "1:4:-3.25;1:6:-3.49;1:8:-4.33;1:9:-3.94",
        "smiles": "O[C@@H]1C[C@H](O)[C@H](O)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_338",
        "abstract_compound": null,
        "aliases": [
            "Name: Galacturonic acid; beta-D-galacturonate; beta-D-galacturonic acid; galacturonate",
            "KEGG: C08348",
            "MetaCyc: CPD-12524",
            "TS_Athaliana: met733_c; met733_g; met733_m; met733_p; met733_v",
            "iAG612: cbs_338"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 0.29,
        "formula": "C6H9O7",
        "id": "cpd05262",
        "inchikey": "AEMOLEFTQBMNLQ-DTEWXJGMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "galacturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:1:12.73;1:6:14.92;1:8:3.21;1:11:19.98;1:12:11.31;1:13:13.66",
        "pkb": "1:3:-4.45;1:6:-3.73;1:11:-3.69;1:12:-4.40;1:13:-3.94",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucosamine; beta-D-glucosamine",
            "KEGG: C08349",
            "MetaCyc: CPD-12539"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.28,
        "deltagerr": 0.43,
        "formula": "C6H14NO5",
        "id": "cpd05263",
        "inchikey": "MSWZFWKMSRAUBD-QZABAPFNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:6:12.97;1:8:14.91;1:10:14.26;1:11:11.73",
        "pkb": "1:3:-6.13;1:6:-3.63;1:8:-2.98;1:10:-3.51;1:11:-4.22;1:12:8.23",
        "smiles": "[NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucuronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucopyranuronic acid; beta-D-Glucuronic acid; beta-D-glucopyranuronic acid; beta-D-glucuronate; beta-D-glucuronic acid",
            "KEGG: C08350",
            "MetaCyc: CPD-12521"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 0.29,
        "formula": "C6H9O7",
        "id": "cpd05264",
        "inchikey": "AEMOLEFTQBMNLQ-QIUUJYRFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "beta-D-Glucuronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.73;1:6:14.92;1:8:3.21;1:11:19.98;1:12:11.31;1:13:13.66",
        "pkb": "1:3:-4.45;1:6:-3.73;1:11:-3.69;1:12:-4.40;1:13:-3.94",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hamamelose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Hamamelopyranose; beta-D-Hamamelose",
            "KEGG: C08351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
        "id": "cpd05265",
        "inchikey": "LPZIZDWZKIXVRZ-KVTDHHQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Hamamelose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.26;1:7:14.56;1:9:10.91;1:10:15.34;1:12:13.33",
        "pkb": "1:5:-4.39;1:7:-3.77;1:8:-4.36;1:9:-4.50;1:10:-3.18;1:12:-3.53",
        "smiles": "OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinovose",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinovose; alpha-D-Quinovopyranose; alpha-D-quinovopyranose; alpha-D-quinovose",
            "BrachyCyc: CPD-10543",
            "KEGG: C08352",
            "MetaCyc: CPD-10543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd05266",
        "inchikey": "SHZGCJCMOBCMKK-DVKNGEFBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Quinovose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_346",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribose; aldehydo-D-ribose; beta-D-Ribopyranose; beta-D-ribopyranose",
            "BrachyCyc: CPD0-1110",
            "DF_Athaliana: RIBOSE",
            "EcoCyc: CPD0-1110",
            "KEGG: C08353",
            "MetaCyc: CPD-15818; CPD0-1110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd05267",
        "inchikey": "SRBFZHDQGSBBOR-TXICZTDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Ribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.97;1:6:12.79;1:8:13.76;1:10:11.31",
        "pkb": "1:4:-3.67;1:6:-3.94;1:8:-3.53;1:9:-4.35;1:10:-4.39",
        "smiles": "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Ribulose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Ribulose",
            "KEGG: C08354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.74,
        "deltagerr": 0.39,
        "formula": "C5H10O5",
        "id": "cpd05268",
        "inchikey": "LQXVFWRQNMEDEE-WDCZJNDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-D-Ribulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:7:12.84;1:9:14.75;1:10:14.12",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:10:-3.56",
        "smiles": "OC[C@]1(O)OC[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Sedoheptulose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Sedoheptulopyranose; beta-D-Sedoheptulose; beta-D-sedoheptulopyranose",
            "KEGG: C08355",
            "MetaCyc: CPD-19338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.75,
        "deltagerr": 0.42,
        "formula": "C7H14O7",
        "id": "cpd05269",
        "inchikey": "HAIWUXASLYEWLM-BNWJMWRWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "beta-D-Sedoheptulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.28;1:8:12.57;1:9:14.22;1:12:14.70;1:13:13.41;1:14:15.20",
        "pkb": "1:2:-4.42;1:5:-4.86;1:8:-4.03;1:9:-3.45;1:12:-3.68;1:13:-3.65;1:14:-2.98",
        "smiles": "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Sorbopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Sorbopyranose; alpha-L-sorbopyranose",
            "KEGG: C08356",
            "MetaCyc: CPD-15986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.61,
        "deltagerr": 1.37,
        "formula": "C6H12O6",
        "id": "cpd05270",
        "inchikey": "LKDRXBCSQODPBY-BGPJRJDNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-L-Sorbopyranose",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.29;1:7:12.64;1:9:14.41;1:11:15.07;1:12:13.57",
        "pkb": "1:3:-4.38;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:11:-3.68;1:12:-3.53",
        "smiles": "OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol-17beta 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estradiol-17beta 3-sulfate",
            "KEGG: C08357"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.04,
        "deltagerr": 4.38,
        "formula": "C18H23O5S",
        "id": "cpd05271",
        "inchikey": "QZIGLSSUDXBTLJ-ZBRFXRBCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Estradiol-17beta 3-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:19.38;1:22:-1.80",
        "pkb": "1:18:-0.83",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxyestrone 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxyestrone 3-sulfate",
            "KEGG: C08358"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.31,
        "deltagerr": 4.42,
        "formula": "C19H23O6S",
        "id": "cpd05272",
        "inchikey": "SCVLBAOQZXPGMZ-XXZHDZSNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "2-Methoxyestrone 3-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:-1.83",
        "pkb": "1:14:-7.48;1:20:-4.91",
        "smiles": "COc1cc2c(cc1OS(=O)(=O)[O-])CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxyestradiol-17beta 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxyestradiol-17beta 3-sulfate",
            "KEGG: C08359"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.87,
        "deltagerr": 4.42,
        "formula": "C19H25O6S",
        "id": "cpd05273",
        "inchikey": "HKVMUVAMCRTTDB-SSTWWWIQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "2-Methoxyestradiol-17beta 3-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38;1:24:-1.88",
        "pkb": "1:14:-0.84;1:20:-4.91",
        "smiles": "COc1cc2c(cc1OS(=O)(=O)[O-])CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmitoleic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-Hexadecenoic acid; (9Z)-hexadec-9-enoate; (9Z)-hexadecenoic acid; Palmitoleic acid; cis-9-Hexadecenoic acid; cis-9-hexadecenoate; cis-9-hexadecenoic acid; palmitoleate; palmitoleic acid; palmitoleic acid (16:1delta9)",
            "AraCyc: CPD-9245",
            "BiGG: hdcea",
            "BrachyCyc: CPD-9245",
            "KEGG: C08362",
            "MetaCyc: CPD-9245"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.17,
        "deltagerr": 1.24,
        "formula": "C16H29O2",
        "id": "cpd05274",
        "inchikey": "SECPZKHBENQXJG-FPLPWBNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Palmitoleic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.99",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petroselinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z)-Octadecenoic acid; (6Z)-octadec-6-enoate; (6Z)-octadecenoate; (6Z)-petroselinate; (Z)-6-octadecenoate; 6Z-octadecenoate; 6Z-octadecenoic acid; Petroselinic acid; cis-6-Octadecenoic acid; cis-6-octadecenoic acid; cis-delta6-octadecenoate; cis-octadec-6-enoate; cis-omega-12-octadecenoate; cis-petroselinate; petroselinate; petroselinic acid",
            "AraCyc: CPD-8477",
            "BrachyCyc: CPD-8477",
            "CornCyc: CPD-8477",
            "KEGG: C08363",
            "MetaCyc: CPD-8477"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 281.48,
        "deltagerr": 1.42,
        "formula": "C18H33O2",
        "id": "cpd05275",
        "inchikey": "CNVZJPUDSLNTQU-SEYXRHQNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Petroselinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.89",
        "pkb": "",
        "smiles": "CCCCCCCCCCC/C=C\\CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Punicic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,13Z)-octadeca-9,11,13-trienoate; (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid; (Z,E,Z)-octadeca-9,11,13-trienoic acid; 9-cis,11-trans,13-cis-octadecatrienoic acid; 9c,11t,13c-18:3; 9c,11t,13c-linolenic acid; 9cis,11trans,13cis-octadecatrienoic acid; C18:3 n-5 cis, 7 trans, 9 cis; Punicic acid; Trichosanic acid; cis-9,trans-11,cis-13-Octadecatrienoic acid; cis-9,trans-11,cis-13-octadecatrienoic acid; octadeca-9c,11t,13c-trienoic acid; punicate; punicic acid; trichosanic acid",
            "KEGG: C08364",
            "MetaCyc: CPD-8229",
            "PlantCyc: CPD-8229"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -3.39,
        "deltagerr": 1.9,
        "formula": "C18H29O2",
        "id": "cpd05276",
        "inchikey": "CUXYLFPMQMFGPL-BGDVVUGTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Punicic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CCCC/C=C\\C=C\\C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ricinoleic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-(12R)-Hydroxyoctadecenoic acid; (9Z)-(12S)-Hydroxyoctadecenoic acid; (9Z,12R)-12-hydroxyoctadec-9-enoate; (9Z,12R)-12-hydroxyoctadec-9-enoic acid; (9Z,12R)-12-hydroxyoctadecenoate; (cis,R)-12-hydroxyoctadec-9-enoic acid; 12-Hydroxy-9-octadecenoic acid; 12-Hydroxy-cis-9-octadecenoic acid; 12-hydroxy-9-octadecenoic acid; 12-hydroxy-cis-9-octadecenoic acid; 12-hydroxyoleic acid; Ricinoleic acid; Ricinoleic_acid; castor oil acid; ricinic acid; ricinoleate; ricinoleic acid; ricinolic acid",
            "AraCyc: CPD-12193",
            "KEGG: C08365",
            "MetaCyc: CPD-12193",
            "PlantCyc: CPD-12193"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -76.51,
        "deltagerr": 1.27,
        "formula": "C18H33O3",
        "id": "cpd05277",
        "inchikey": "WBHHMMIMDMUBKC-QJWNTBNXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Ricinoleic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.40;1:20:4.99",
        "pkb": "1:4:-1.31",
        "smiles": "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sterculic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-octyl-1-cyclopropene-1-octanoate; 2-octyl-1-cyclopropene-1-octanoic acid; Sterculic acid; sterculate; sterculic acid",
            "AraCyc: STERCULATE",
            "BrachyCyc: STERCULATE",
            "CornCyc: STERCULATE",
            "KEGG: C08366",
            "MetaCyc: STERCULATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 261.1,
        "deltagerr": 1.96,
        "formula": "C19H33O2",
        "id": "cpd05278",
        "inchikey": "PQRKPYLNZGDCFH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Sterculic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.75",
        "pkb": "",
        "smiles": "CCCCCCCCC1=C(CCCCCCCC(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vaccenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-Octadecenoic acid; (E)-11-octadecenoic acid; (E)-octadec-11-enoate; Vaccenic acid; trans-11-Octadecenoic acid; trans-11-octadecenoic acid; trans-octadec-11-enoic acid; trans-vaccenate; trans-vaccenic acid",
            "BiGG: vacc",
            "KEGG: C08367",
            "MetaCyc: CPD-17257"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 281.48,
        "deltagerr": 1.42,
        "formula": "C18H33O2",
        "id": "cpd05279",
        "inchikey": "UWHZIFQPPBDJPM-BQYQJAHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Vaccenic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.95",
        "pkb": "",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-vernolate; (12R,13S)-(9Z)-12,13-Epoxyoctadecenoic acid; (12R,13S)-vernolate; (9Z)-(12R,13S)-12,13-epoxyoctadecenoate; (9Z)-(12R,13S)-12,13-epoxyoctadecenoic acid(9Z)-(12S,13R)-12,13-epoxyoctadecenoic acid; (9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid; 12(13)-EpOME; Vernolic acid; cis-12,13-Epoxy-cis-9-octadecenoic acid; vernolate; vernolic acid",
            "AlgaGEM: S_12_40_13_41__45_EpOME_c",
            "AraCyc: CPD-10320",
            "KEGG: C08368; C14826",
            "MetaCyc: CPD-10320; CPD-14397; Vernolates",
            "PlantCyc: CPD-10320"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -54.23,
        "deltagerr": 2.19,
        "formula": "C18H31O3",
        "id": "cpd05280",
        "inchikey": "CCPPLLJZDQAOHD-BEBBCNLGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Vernolic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.99",
        "pkb": "1:3:-4.20",
        "smiles": "CCCCC[C@@H]1O[C@@H]1C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diallyl disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Diallyl disulfide",
            "KEGG: C08369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.66,
        "deltagerr": 1.84,
        "formula": "C6H10S2",
        "id": "cpd05281",
        "inchikey": "PFRGXCVKLLPLIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Diallyl disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCSSCC=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allyl sulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Allyl sulfide; Diallyl sulfide",
            "KEGG: C08370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.26,
        "deltagerr": 1.31,
        "formula": "C6H10S",
        "id": "cpd05282",
        "inchikey": "UBJVUCKUDDKUJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Allyl sulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCSCC=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl disulfide; Methyl disulfide; dimethyl disulfide",
            "KEGG: C08371",
            "MetaCyc: CPD-19232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.81,
        "deltagerr": 1.64,
        "formula": "C2H6S2",
        "id": "cpd05283",
        "inchikey": "WQOXQRCZOLPYPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "Methyl disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CSSC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl trisulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: DMTS; Dimethyl trisulfide",
            "KEGG: C08372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.85,
        "deltagerr": 2.93,
        "formula": "C2H6S3",
        "id": "cpd05284",
        "inchikey": "YWHLKYXPLRWGSE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Dimethyl trisulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CSSSC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-Propyl disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dipropyl disulfide; n-Propyl disulfide",
            "KEGG: C08373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 145.44,
        "deltagerr": 1.68,
        "formula": "C6H14S2",
        "id": "cpd05285",
        "inchikey": "ALVPFGSHPUPROW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "n-Propyl disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCSSCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dodecane",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecane; dodecane; n-Dodecane; n-dodecane",
            "ChlamyCyc: CPD-9290",
            "KEGG: C08374",
            "MetaCyc: CPD-9290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 264.77,
        "deltagerr": 1.01,
        "formula": "C12H26",
        "id": "cpd05286",
        "inchikey": "SNRUBQQJIBEYMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Dodecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z,Z,Z)-3,6,9-Dodecatrien-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol; (Z,Z,Z)-3,6,9-Dodecatrien-1-ol",
            "KEGG: C08375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.4,
        "deltagerr": 1.14,
        "formula": "C12H20O",
        "id": "cpd05287",
        "inchikey": "OFAUAWIRDOCHFP-PDBXOOCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "(Z,Z,Z)-3,6,9-Dodecatrien-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.79",
        "pkb": "1:13:-2.02",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hentriacontane",
        "abstract_compound": null,
        "aliases": [
            "Name: Hentriacontane; hentriacontane; n-hentriacontane; untriacontane",
            "AraCyc: CPD-7937",
            "KEGG: C08376",
            "MetaCyc: CPD-7937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 666.78,
        "deltagerr": 2.73,
        "formula": "C31H64",
        "id": "cpd05288",
        "inchikey": "IUJAMGNYPWYUPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Hentriacontane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hentriacontane-14,16-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 14,16-Hentriacontanedione; Hentriacontane-14,16-dione",
            "KEGG: C08377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 565.72,
        "deltagerr": 2.72,
        "formula": "C31H60O2",
        "id": "cpd05289",
        "inchikey": "LZBJUTTUMRSJBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Hentriacontane-14,16-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:7.90",
        "pkb": "1:5:-8.15;1:7:-7.19",
        "smiles": "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hentriacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hentriacontanol; Hentriacontan-1-ol",
            "KEGG: C08378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 629.38,
        "deltagerr": 2.7,
        "formula": "C31H64O",
        "id": "cpd05290",
        "inchikey": "ROOBHHSRWJOKSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "1-Hentriacontanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:16.84",
        "pkb": "1:32:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Hentriacontanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Hentriacontanone; Hentriacontan-16-one",
            "KEGG: C08379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 617.62,
        "deltagerr": 2.64,
        "formula": "C31H62O",
        "id": "cpd05291",
        "inchikey": "UNRFDARCMOHDBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "16-Hentriacontanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Heptanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Heptanone; Heptan-2-one; Methyl n-amyl ketone",
            "KEGG: C08380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.81,
        "deltagerr": 0.5,
        "formula": "C7H14O",
        "id": "cpd05292",
        "inchikey": "CATSNJVOTSVZJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "2-Heptanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.64",
        "pkb": "1:6:-7.27",
        "smiles": "CCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexacosanol; 1-hexacosanol; Hexacosan-1-ol; ceryl alcohol; cerylic alcohol; hexacosan-1-ol; hexacosyl alcohol; n-hexacosanol",
            "KEGG: C08381",
            "MetaCyc: CPD-7871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 523.58,
        "deltagerr": 2.24,
        "formula": "C26H54O",
        "id": "cpd05293",
        "inchikey": "IRHTZOCLLONTOC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "1-Hexacosanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:16.84",
        "pkb": "1:27:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lenthionine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,5,6-Pentathiepane; Lenthionine",
            "KEGG: C08382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.08,
        "deltagerr": 4.42,
        "formula": "C2H4S5",
        "id": "cpd05294",
        "inchikey": "DZKOKXZNCDGVRY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Lenthionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1SSCSSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allyl methyl disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Allyl methyl disulfide; Methyl allyl disulfide",
            "KEGG: C08383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.73,
        "deltagerr": 1.68,
        "formula": "C4H8S2",
        "id": "cpd05295",
        "inchikey": "XNZOTQPMYMCTBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Allyl methyl disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCSSC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonacosane",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonacosane; n-nonacosane; nonacosane",
            "AraCyc: CPD-7940",
            "KEGG: C08384",
            "MetaCyc: CPD-7940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 624.47,
        "deltagerr": 2.55,
        "formula": "C29H60",
        "id": "cpd05296",
        "inchikey": "IGGUPRCHHJZPBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Nonacosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginnol",
        "abstract_compound": null,
        "aliases": [
            "Name: (10S)-Nonacosan-10-ol; 10-Nonacosanol, (+-)-; Ginnol; Nonacosan-10-ol",
            "KEGG: C08385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 586.12,
        "deltagerr": 2.45,
        "formula": "C29H60O",
        "id": "cpd05297",
        "inchikey": "CPGCVOVWHCWVTP-LJAQVGFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Ginnol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.48",
        "pkb": "1:5:-1.27",
        "smiles": "CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginnone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginnone; Nonacosan-10-one",
            "KEGG: C08386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 575.3,
        "deltagerr": 2.46,
        "formula": "C29H58O",
        "id": "cpd05298",
        "inchikey": "ZPVRGRJHOPAZOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Ginnone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Octacosanol; 1-octacosanol; Octacosan-1-ol; Octacosanol; montanyl alcohol; n-octacosanol; octacosan-1-ol; octacosyl; octacosyl alcohol",
            "KEGG: C08387",
            "MetaCyc: CPD-7872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 565.9,
        "deltagerr": 2.43,
        "formula": "C28H58O",
        "id": "cpd05299",
        "inchikey": "CNNRPFQICPFDPO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Octacosanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:16.84",
        "pkb": "1:29:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentadecane; n-Pentadecane; n-pentadecane; pentadecane",
            "ChlamyCyc: CPD-7946",
            "KEGG: C08388",
            "MetaCyc: CPD-7946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 328.25,
        "deltagerr": 1.28,
        "formula": "C15H32",
        "id": "cpd05300",
        "inchikey": "YCOZIPAWZNQLMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Pentadecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiopropanal S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-propanethial S-oxide; Propanethial S-oxide; Thiopropanal S-oxide; lachrymatory factor; propanethiol S-oxide",
            "CornCyc: CPD-9305",
            "KEGG: C08389",
            "MaizeCyc: CPD-9305",
            "MetaCyc: CPD-9305",
            "PlantCyc: CPD-9305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6OS",
        "id": "cpd05301",
        "inchikey": "BAZSXBOAXJLRNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "Thiopropanal S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:5.83",
        "pkb": "1:4:-6.81",
        "smiles": "CCC=S=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propanethiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Propane-1-thiol; Propanethiol; Propyl mercaptan; propane-1-thiol; propyl thiol",
            "KEGG: C08390",
            "MetaCyc: CPD-21129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.45,
        "deltagerr": 0.86,
        "formula": "C3H8S",
        "id": "cpd05302",
        "inchikey": "SUVIGLJNEAMWEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "Propanethiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.20",
        "pkb": "",
        "smiles": "CCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Propanethiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propanethiol; Isopropyl mercaptan; Propane-2-thiol",
            "KEGG: C08391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.98,
        "deltagerr": 0.89,
        "formula": "C3H8S",
        "id": "cpd05303",
        "inchikey": "KJRCEJOSASVSRA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "2-Propanethiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.12",
        "pkb": "",
        "smiles": "CC(C)S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Triacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Triacontanol; 1-triacontanol; Myricyl alcohol; Triacontan-1-ol; melissyl alcohol; myricyl alcohol; n-triacontanol; triacontan-1-ol; triacontanyl alcohol",
            "KEGG: C08392",
            "MetaCyc: CPD-7877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 608.22,
        "deltagerr": 2.61,
        "formula": "C30H62O",
        "id": "cpd05304",
        "inchikey": "REZQBEBOWJAQKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "1-Triacontanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:16.84",
        "pkb": "1:31:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tritriacontane",
        "abstract_compound": null,
        "aliases": [
            "Name: Tritriacontane; n-tritriacontane; tritriacontane",
            "AraCyc: CPD-7950",
            "KEGG: C08393",
            "MetaCyc: CPD-7950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 709.1,
        "deltagerr": 2.92,
        "formula": "C33H68",
        "id": "cpd05305",
        "inchikey": "SUJUOAZFECLBOA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Tritriacontane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tritriacontane-16,18-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Tritriacontane-16,18-dione; Tritriacontane-16,18-dione",
            "KEGG: C08394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 608.03,
        "deltagerr": 2.89,
        "formula": "C33H64O2",
        "id": "cpd05306",
        "inchikey": "BYKYTXUAKJDVPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Tritriacontane-16,18-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:7.90",
        "pkb": "1:4:-7.19;1:8:-8.15",
        "smiles": "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aethusin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,8,10-Tridecatriene-4,6-diyne; Aethusin",
            "KEGG: C08395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 236.38,
        "deltagerr": 9.44,
        "formula": "C13H14",
        "id": "cpd05307",
        "inchikey": "OUUDSRYJNWAHPD-FIXGFOPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Aethusin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C=C/C#CC#C/C=C/C=C/CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anacyclin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E)-N-(2-Methylpropyl)-2,4-tetradecadiene-8,10-diynamide; Anacyclin",
            "KEGG: C08396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.26,
        "deltagerr": 9.38,
        "formula": "C18H25NO",
        "id": "cpd05308",
        "inchikey": "CAZNLADLZFVEBY-SQIWNDBBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Anacyclin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.81",
        "pkb": "1:4:-0.13",
        "smiles": "CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(3-Buten-1-ynyl)-2,2'-bithienyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3-Buten-1-ynyl)-2,2'-bithienyl; 5-(3-Buten-1-ynyl)-2,2'-bithiophene",
            "KEGG: C08397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 177.81,
        "deltagerr": 5.24,
        "formula": "C12H8S2",
        "id": "cpd05309",
        "inchikey": "GWAIEOFEEWQORO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "5-(3-Buten-1-ynyl)-2,2'-bithienyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC#Cc1ccc(-c2cccs2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Capillin",
            "KEGG: C08398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.4,
        "deltagerr": 9.32,
        "formula": "C12H8O",
        "id": "cpd05310",
        "inchikey": "RAZOKRUZEQERLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Capillin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-8.30",
        "smiles": "CC#CC#CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carlina oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Carlina oxide",
            "KEGG: C08399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.95,
        "deltagerr": 4.9,
        "formula": "C13H10O",
        "id": "cpd05311",
        "inchikey": "ICRHFCVRNWSKQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Carlina oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-2.91",
        "smiles": "C(#Cc1ccco1)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoalyssin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(methylsulfinyl)pentyl-glucosinolate; 5-Methylsulfinylpentyl glucosinolate; 5-methylsulfinylpentyl glucosinolate; Glucoalyssin; beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)",
            "AraCyc: CPDQT-284",
            "CornCyc: CPDQT-284",
            "KEGG: C08400",
            "MetaCyc: CPDQT-284",
            "PlantCyc: CPDQT-284"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24NO10S3",
        "id": "cpd05312",
        "inchikey": "HUCGRJSHMZWRQQ-LPXZBHKBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Glucoalyssin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:23:-3.60",
        "pkb": "1:2:-5.06;1:8:-3.78;1:12:-0.38;1:13:-3.66;1:14:-3.65;1:15:-2.98;1:27:-7.96",
        "smiles": "CS(=O)CCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoberteroin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(methylsulfanyl)pentyl-glucosinolate; 5-(methylthio)pentyl-glucosinolate; 5-Methylthiopentyl glucosinolate; 5-methylthiopentylglucosinolate; Glucoberteroin; Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-; glucoberteroin; glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-",
            "AraCyc: CPDQT-286",
            "CornCyc: CPDQT-286",
            "KEGG: C08401",
            "MetaCyc: CPDQT-286",
            "PlantCyc: CPDQT-286"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -278.99,
        "deltagerr": 3.92,
        "formula": "C13H24NO9S3",
        "id": "cpd05313",
        "inchikey": "MEFPHTVXBPLRLX-KHXSHCKASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Glucoberteroin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:22:-3.48",
        "pkb": "1:2:-5.06;1:8:-3.78;1:11:-0.16;1:13:-3.66;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cicutoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cicutoxin",
            "KEGG: C08402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.09,
        "deltagerr": 9.45,
        "formula": "C17H22O2",
        "id": "cpd05314",
        "inchikey": "FQVNSJQTSOVRKZ-JNRDBWBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Cicutoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.85;1:19:16.45",
        "pkb": "1:8:-1.55;1:19:-2.16",
        "smiles": "CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucobrassicanapin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Pentenyl glucosinolate; 4-pentenyl-glucosinolate; 4-pentenylglucosinolate; Glucobrassicanapin",
            "AraCyc: CPDQT-422",
            "KEGG: C08403",
            "MetaCyc: CPDQT-422",
            "PlantCyc: CPDQT-422"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -267.68,
        "deltagerr": 3.7,
        "formula": "C12H20NO9S2",
        "id": "cpd05315",
        "inchikey": "XMJFVIGTHMOGNZ-KALKGZTMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Glucobrassicanapin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.49",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.26;1:14:-3.65;1:15:-2.98",
        "smiles": "C=CCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucocapparin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucocapparin; Methyl glucosinolate",
            "KEGG: C08404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -295.86,
        "deltagerr": 3.66,
        "formula": "C8H14NO9S2",
        "id": "cpd05316",
        "inchikey": "UBTOEGCOMHAXGV-CBQIKETKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Glucocapparin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:20:-3.73",
        "pkb": "1:2:-5.08;1:7:-3.78;1:11:-3.66;1:12:-0.45;1:14:-3.65;1:15:-2.98",
        "smiles": "CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucocheirolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylsufonylpropyl glucosinolate; Glucocheirolin",
            "KEGG: C08405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20NO11S3",
        "id": "cpd05317",
        "inchikey": "OFKKQTQFWWIRBD-ZHVGPZTNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Glucocheirolin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:16:13.33;1:17:15.06;1:23:-3.72",
        "pkb": "1:3:-5.07;1:8:-3.78;1:10:-0.56;1:13:-3.66;1:16:-3.65;1:17:-2.98",
        "smiles": "CS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucocleomin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2-methylbutyl glucosinolate; Glucocleomin",
            "KEGG: C08406"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -330.65,
        "deltagerr": 3.71,
        "formula": "C12H22NO10S2",
        "id": "cpd05318",
        "inchikey": "JEOJIKMFKHSAJU-AAEQCHEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Glucocleomin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.33;1:16:13.32;1:17:14.81;1:20:15.29;1:25:-3.50",
        "pkb": "1:3:-5.06;1:8:-3.78;1:10:-0.35;1:13:-3.66;1:16:-3.65;1:17:-2.98;1:20:-2.84",
        "smiles": "CC[C@](C)(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucocochlearin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylpropyl glucosinolate; Glucocochlearin",
            "KEGG: C08407"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -292.81,
        "deltagerr": 3.68,
        "formula": "C11H20NO9S2",
        "id": "cpd05319",
        "inchikey": "TUSWQPFNQXCPGB-WKWISIMFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Glucocochlearin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:17:13.33;1:18:15.06;1:23:-3.52",
        "pkb": "1:3:-5.07;1:8:-3.78;1:9:-0.36;1:13:-3.66;1:17:-3.65;1:18:-2.98",
        "smiles": "CC[C@H](C)C(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoconringiin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2-methylpropyl glucosinolate; Glucoconringiin",
            "KEGG: C08408"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -332.27,
        "deltagerr": 3.7,
        "formula": "C11H20NO10S2",
        "id": "cpd05320",
        "inchikey": "DYAQCRHEYVANDL-HOQQJHGQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Glucoconringiin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.45;1:10:14.39;1:14:13.33;1:15:14.91;1:21:15.46;1:24:-3.56",
        "pkb": "1:3:-5.06;1:6:-3.78;1:10:-3.66;1:12:-0.41;1:14:-3.65;1:15:-2.98;1:21:-2.69",
        "smiles": "CC(C)(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoerucin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(methylsulfanyl)butyl-glucosinolate; 4-(methylthio)butyl-glucosinolate; 4-Methylthiobutyl glucosinolate; 4-methylthiobutyl glucosinolate; Glucoerucin; beta-D-glucopyranose, 1-thio-, 1-[5-(methylthio)-N-(sulfooxy)pentanimidate]; glucoerucin; glucopyranose, 1-thio-, 1-[5-(methylthio)valerohydroximate], NO-(hydrogen sulfate), beta-D-",
            "AraCyc: CPDQT-281",
            "CornCyc: CPDQT-281",
            "KEGG: C08409",
            "MetaCyc: CPDQT-281",
            "PlantCyc: CPDQT-281"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -280.61,
        "deltagerr": 3.91,
        "formula": "C12H22NO9S3",
        "id": "cpd05321",
        "inchikey": "GKUMMDFLKGFCKH-KALKGZTMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Glucoerucin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:23:-3.54",
        "pkb": "1:2:-5.06;1:8:-3.78;1:12:-0.22;1:13:-3.66;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoerysolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylsulfonylbutyl glucosinolate; Glucoerysolin; Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-",
            "KEGG: C08410"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22NO11S3",
        "id": "cpd05322",
        "inchikey": "WJMGSLJQEIYHOF-URYVQPGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Glucoerysolin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:23:-3.75",
        "pkb": "1:2:-5.07;1:8:-3.78;1:12:-0.50;1:13:-3.66;1:14:-3.65;1:15:-2.98",
        "smiles": "CS(=O)(=O)CCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoiberin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(methylsulfinyl)propyl-glucosinolate; 3-Methylsulfinylpropyl glucosinolate; 3-methylsulfinylpropyl glucosinolate; 3-methylsulfinylpropyl-glucosinolate; Glucoiberin; beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate); beta-D-glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate); glucoiberin",
            "AraCyc: 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE",
            "BrachyCyc: 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE",
            "CornCyc: 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE",
            "KEGG: C08411",
            "MetaCyc: 3-METHYLSULFINYLPROPYL-GLUCOSINOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20NO10S3",
        "id": "cpd05323",
        "inchikey": "PHYYADMVYQURSX-WWFIZPDBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Glucoiberin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:22:-3.68",
        "pkb": "1:2:-5.07;1:8:-3.78;1:11:-0.51;1:13:-3.66;1:14:-3.65;1:15:-2.98;1:25:-7.96",
        "smiles": "CS(=O)CCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoiberverin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(methylsulfanyl)propyl-glucosinolate; 3-(methylthio)propyl-glucosinolate; 3-Methylthiopropyl glucosinolate; 3-methylthiopropyl-glucosinolate; Glucoiberverin; glucoiberverin",
            "AraCyc: 3-METHYLTHIOPROPYL-GLUCOSINOLATE",
            "BrachyCyc: 3-METHYLTHIOPROPYL-GLUCOSINOLATE",
            "CornCyc: 3-METHYLTHIOPROPYL-GLUCOSINOLATE",
            "KEGG: C08412",
            "MetaCyc: 3-METHYLTHIOPROPYL-GLUCOSINOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -282.23,
        "deltagerr": 3.9,
        "formula": "C11H20NO9S3",
        "id": "cpd05324",
        "inchikey": "ZCZCVJVUJGULMO-BZVDQRPCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Glucoiberverin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.50",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.28;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucolepidiin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl glucosinolate; Glucolepidiin",
            "KEGG: C08413"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -294.24,
        "deltagerr": 3.67,
        "formula": "C9H16NO9S2",
        "id": "cpd05325",
        "inchikey": "ZPFWVYNZDHOONR-GXHGQEQLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Glucolepidiin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:21:-3.66",
        "pkb": "1:2:-5.07;1:7:-3.78;1:11:-3.66;1:12:-0.44;1:14:-3.65;1:15:-2.98",
        "smiles": "CCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucolimnanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucolimnanthin",
            "KEGG: C08414"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -283.82,
        "deltagerr": 3.79,
        "formula": "C15H20NO10S2",
        "id": "cpd05326",
        "inchikey": "RYDIUEJGEAUJAI-LFHLZQBKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Glucolimnanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:16:13.33;1:17:15.06;1:25:-3.64",
        "pkb": "1:3:-5.35;1:8:-3.78;1:10:-0.50;1:13:-3.66;1:16:-3.65;1:17:-2.98;1:27:-4.76",
        "smiles": "COc1cccc(CC(=NOS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gluconapin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butenylglucosinolate; 3-butenyl-glucosinolate; 3-butenylglucosinolate; 4-isothiocyanato-1-butene glucosinolate; 4-isothiocyanato-1-butene-glucosinolate; Gluconapin; beta-D-glucopyranose, 1-thio-, 1-[N-(sulfooxy)-4-pentenimidate]; but-3-enyl-glucosinolate; but-3-enylglucosinolate; gluconapin; glucopyranose, 1-thio-, 1-(4-pentenohydroximate) NO-(hydrogen sulfate), beta-D-",
            "AraCyc: CPDQT-273",
            "CornCyc: CPDQT-273",
            "KEGG: C08415",
            "MetaCyc: CPDQT-273",
            "PlantCyc: CPDQT-273"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -269.3,
        "deltagerr": 3.69,
        "formula": "C11H18NO9S2",
        "id": "cpd05327",
        "inchikey": "PLYQBXHVYUJNQB-BZVDQRPCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Gluconapin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:22:-3.55",
        "pkb": "1:2:-5.07;1:8:-3.78;1:11:-0.33;1:13:-3.66;1:14:-3.65;1:15:-2.98",
        "smiles": "C=CCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gluconapoleiferin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-pentenyl glucosinolate; Gluconapoleiferin",
            "KEGG: C08416"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -305.72,
        "deltagerr": 3.71,
        "formula": "C12H20NO10S2",
        "id": "cpd05328",
        "inchikey": "ZEGLQSKFSKZGRO-RELRXRRDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Gluconapoleiferin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.36;1:16:13.33;1:17:14.85;1:19:15.36;1:24:-3.53",
        "pkb": "1:3:-5.06;1:8:-3.78;1:10:-0.38;1:13:-3.66;1:16:-3.65;1:17:-2.98;1:19:-2.77",
        "smiles": "C=CC[C@H](O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gluconasturtiin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylethyl glucosinolate; Gluconasturtiin",
            "KEGG: C08417"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.37,
        "deltagerr": 3.75,
        "formula": "C15H20NO9S2",
        "id": "cpd05329",
        "inchikey": "CKIJIGYDFNXSET-LFHLZQBKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Gluconasturtiin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:16:13.33;1:17:15.06;1:24:-3.47",
        "pkb": "1:3:-5.06;1:8:-3.78;1:10:-0.22;1:13:-3.66;1:16:-3.65;1:17:-2.98",
        "smiles": "O=S(=O)([O-])ON=C(CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoputranjivin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylethyl glucosinolate; Glucoputranjivin",
            "KEGG: C08418"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -294.43,
        "deltagerr": 3.67,
        "formula": "C10H18NO9S2",
        "id": "cpd05330",
        "inchikey": "WGIQZGDVCQDPTG-GBMPTNJUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Glucoputranjivin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.59",
        "pkb": "1:2:-5.07;1:7:-3.78;1:11:-3.66;1:12:-0.43;1:14:-3.65;1:15:-2.98",
        "smiles": "CC(C)C(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoraphanin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(methylsulfinyl)butyl-glucosinolate; 4-Methylsulfinylbutyl glucosinolate; 4-methylsulfinylbutyl glucosinolate; Glucoraphanin; beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate); beta-D-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate); glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)valerohydroximate] NO-(hydrogen sulfate), beta-D-; glucoraphanin",
            "AraCyc: CPDQT-280",
            "CornCyc: CPDQT-280",
            "KEGG: C08419",
            "MetaCyc: CPDQT-280",
            "PlantCyc: CPDQT-280"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22NO10S3",
        "id": "cpd05331",
        "inchikey": "GMMLNKINDDUDCF-RFOBZYEESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Glucoraphanin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:23:-3.71",
        "pkb": "1:2:-5.07;1:8:-3.78;1:12:-0.44;1:13:-3.66;1:14:-3.65;1:15:-2.98;1:26:-7.96",
        "smiles": "CS(=O)CCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoraphenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylsufinyl-3-butenyl glucosinolate; Glucoraphenin",
            "KEGG: C08420"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20NO10S3",
        "id": "cpd05332",
        "inchikey": "ZFLXCZJBYSPSKU-HFUPMICZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Glucoraphenin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:14:13.33;1:15:15.06;1:23:-3.70",
        "pkb": "1:2:-5.22;1:8:-3.78;1:12:-0.48;1:13:-3.66;1:14:-3.65;1:15:-2.98;1:26:-4.59",
        "smiles": "CS(=O)/C=C/CCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyglucobrassicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose; 4-Hydroxy-3-indolylmethylglucosinolate; 4-Hydroxyglucobrassicin; 4-hydroxy-3-indolylmethyl-glucosinolate; 4-hydroxyglucobrassicin; 4-hydroxyindol-3-ylmethylglucosinolate",
            "AraCyc: 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE",
            "DF_Athaliana: 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE",
            "KEGG: C08422",
            "MetaCyc: 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE",
            "PlantCyc: 4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -272.42,
        "deltagerr": 3.99,
        "formula": "C16H19N2O10S2",
        "id": "cpd05333",
        "inchikey": "CSMYCLLHRFFFLG-ABVFHMHLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "4-Hydroxyglucobrassicin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.80;1:10:9.18;1:22:12.45;1:25:-3.54;1:28:14.45;1:29:13.33;1:30:15.05",
        "pkb": "1:10:-5.64;1:14:-0.41;1:22:-3.78;1:28:-3.66;1:29:-3.65;1:30:-2.98",
        "smiles": "O=S(=O)([O-])O/N=C(\\Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methoxyglucobrassicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxy-3-indolylmethyl glucosinolate; 4-Methoxyglucobrassicin; 4-methoxy-3-indolylmethyl-glucosinolate; 4-methoxyglucobrassicin; 4-methoxyindol-3-ylmethylglucosinolate; 4-methyoxyglucobrassicin",
            "AraCyc: 4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE",
            "KEGG: C08423",
            "MetaCyc: 4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE",
            "PlantCyc: 4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.77,
        "deltagerr": 4.0,
        "formula": "C17H21N2O10S2",
        "id": "cpd05334",
        "inchikey": "IIAGSABLXRZUSE-OXESJPRGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "4-Methoxyglucobrassicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.51;1:23:12.45;1:26:-3.56;1:29:14.40;1:30:13.33;1:31:14.92",
        "pkb": "1:15:-0.37;1:18:-5.06;1:23:-3.78;1:29:-3.66;1:30:-3.65;1:31:-2.98",
        "smiles": "COc1cccc2[nH]cc(C/C(=N\\OS(=O)(=O)[O-])S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoglucobrassicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methoxy-3-indolylmethyl glucosinolate; 1-Methoxy-3-indolylmethylglucosinolate; 1-methoxy-3-indolylmethyl-glucosinolate; Neoglucobrassicin; neoglucobrassicin",
            "AraCyc: 1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE",
            "KEGG: C08424",
            "MetaCyc: 1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE",
            "PlantCyc: 1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -243.87,
        "deltagerr": 4.02,
        "formula": "C17H21N2O10S2",
        "id": "cpd05335",
        "inchikey": "PKKMITFKYRCCOL-RTLJINITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "Neoglucobrassicin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.45;1:26:-3.52;1:29:14.45;1:30:13.33;1:31:15.06",
        "pkb": "1:10:-4.57;1:15:-0.36;1:18:-5.21;1:23:-3.78;1:29:-3.66;1:30:-3.65;1:31:-2.98",
        "smiles": "COn1cc(C/C(=N\\OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Progoitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(R)-2-Hydroxy-3-butenyl glucosinolate; Glucorapiferin; Progoitrin",
            "KEGG: C08425"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -307.34,
        "deltagerr": 3.71,
        "formula": "C11H18NO10S2",
        "id": "cpd05336",
        "inchikey": "MYHSVHWQEVDFQT-ILPXZUKPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Progoitrin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.45;1:13:14.30;1:16:13.32;1:17:14.76;1:19:15.24;1:24:-3.59",
        "pkb": "1:3:-5.07;1:8:-3.78;1:10:-0.45;1:13:-3.66;1:16:-3.65;1:17:-2.98;1:19:-2.90",
        "smiles": "C=C[C@H](O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinalbin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sinalbin; p-Hydroxybenzyl glucosinolate",
            "KEGG: C08426"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -298.47,
        "deltagerr": 3.78,
        "formula": "C14H18NO10S2",
        "id": "cpd05337",
        "inchikey": "WWBNBPSEKLOHJU-LPUQOGTASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Sinalbin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.45;1:13:14.45;1:16:13.33;1:17:15.06;1:25:-3.66;1:27:9.50",
        "pkb": "1:3:-5.07;1:8:-3.78;1:10:-0.55;1:13:-3.66;1:16:-3.65;1:17:-2.98;1:27:-5.96",
        "smiles": "O=S(=O)([O-])ON=C(Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinigrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propenyl glucosinolate; 2-propenyl-glucosinolate; Sinigrin; allyl-glucosinolate; sinigrin",
            "AraCyc: 2-PROPENYL-GLUCOSINOLATE",
            "BrachyCyc: 2-PROPENYL-GLUCOSINOLATE",
            "CornCyc: 2-PROPENYL-GLUCOSINOLATE",
            "KEGG: C08427",
            "MetaCyc: 2-PROPENYL-GLUCOSINOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -270.92,
        "deltagerr": 3.69,
        "formula": "C10H16NO9S2",
        "id": "cpd05338",
        "inchikey": "PHZOWSSBXJXFOR-PTGZALFTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Sinigrin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:13:19.00;1:14:13.33;1:15:15.06;1:22:-3.62",
        "pkb": "1:2:-5.07;1:7:-3.78;1:11:-3.66;1:12:-0.49;1:14:-3.65;1:15:-2.98",
        "smiles": "C=CC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(N-Sulfoindol-3-yl)methylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (N-Sulfoindol-3-yl)methylglucosinolate",
            "KEGG: C08428"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -340.77,
        "deltagerr": 4.06,
        "formula": "C16H18N2O12S3",
        "id": "cpd05339",
        "inchikey": "JZFQZINWXSEVSO-JZYAIQKZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.0,
        "name": "(N-Sulfoindol-3-yl)methylglucosinolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:-2.41;1:25:12.45;1:28:-3.75;1:31:14.45;1:32:13.33;1:33:15.06",
        "pkb": "1:17:-0.58;1:20:-5.06;1:25:-3.78;1:31:-3.66;1:32:-3.65;1:33:-2.98",
        "smiles": "O=S(=O)([O-])ON=C(Cc1cn(S(=O)(=O)[O-])c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clitidine 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydro-4-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-3-pyridinecarboxylic acid; Clitidine 5'-phosphate",
            "KEGG: C08429"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -379.17,
        "deltagerr": 3.38,
        "formula": "C11H13N2O9P",
        "id": "cpd05340",
        "inchikey": "LLSDPYFONVWVGW-ZYUZMQFOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Clitidine 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.58;1:13:14.03;1:18:2.45;1:21:1.20;1:22:6.25",
        "pkb": "1:3:-4.39;1:9:-3.78;1:13:-3.66;1:17:11.04",
        "smiles": "[NH2+]=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Convicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Convicine",
            "KEGG: C08430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.57,
        "deltagerr": 1.55,
        "formula": "C10H15N3O8",
        "id": "cpd05341",
        "inchikey": "JJWYIMQKLTVAGZ-SYCVNHKBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Convicine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.42;1:10:13.34;1:11:12.11;1:12:15.03;1:15:12.76;1:17:8.21",
        "pkb": "1:5:-4.29;1:9:-3.68;1:10:-3.65;1:11:-3.95;1:12:-2.98;1:19:-5.06",
        "smiles": "Nc1[nH]c(=O)[nH]c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cordycepin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Deoxyadenosine; 3'-deoxyadenosine; Cordycepin; cordycepin",
            "EcoCyc: CPD-10129",
            "KEGG: C08431",
            "MetaCyc: CPD-10129",
            "PlantCyc: CPD-10129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.9,
        "deltagerr": 0.71,
        "formula": "C10H13N5O3",
        "id": "cpd05342",
        "inchikey": "OFEZSBMBBKLLBJ-BAJZRUMYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Cordycepin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.53;1:16:18.54;1:18:14.71",
        "pkb": "1:6:-7.80;1:7:-4.98;1:9:-1.05;1:14:-3.43;1:15:3.94;1:16:-6.38;1:18:-2.94",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crotonoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Crotonoside; Isoguanosine",
            "KEGG: C08432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.17,
        "deltagerr": 0.75,
        "formula": "C10H13N5O5",
        "id": "cpd05343",
        "inchikey": "MIKUYHXYGGJMLM-UUOKFMHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Crotonoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.61;1:17:12.46;1:19:13.89;1:20:14.78",
        "pkb": "1:7:2.43;1:10:-4.98;1:12:-4.30;1:17:-3.85;1:19:-3.67;1:20:-2.98",
        "smiles": "Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amataine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amataine; Subssesiline",
            "KEGG: C08433"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H50N4O6",
        "id": "cpd05344",
        "inchikey": "RZBFPDQKWUWUCK-SFUBKHQQSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 716.0,
        "name": "Amataine",
        "notes": [
            "GC"
        ],
        "pka": "1:41:14.07",
        "pkb": "1:2:10.02;1:11:-4.38;1:13:-9.73;1:20:7.86;1:29:-4.91;1:37:-7.41;1:41:-1.87;1:52:-5.50",
        "smiles": "COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2[C@@H]4O[C@]56[C@H]7C[C@]89CCO[C@H]8CC[NH+]8CC[C@@]5(c5cccc(OC)c5N6C[C@]4(C7)[C@@H]4OCC[C@]4(C1)[C@H]23)[C@@H]89",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methylaminopurine; 6-methylaminopurine; N6-Methyladenine; N6-methyladenine",
            "KEGG: C08434",
            "MetaCyc: CPD-19180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.75,
        "deltagerr": 0.98,
        "formula": "C6H7N5",
        "id": "cpd05345",
        "inchikey": "CKOMXBHMKXXTNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "N6-Methyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.87;1:8:19.98",
        "pkb": "1:4:-0.56;1:6:-7.98;1:7:4.11;1:8:-5.68",
        "smiles": "CNc1ncnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triacanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Triacanthine",
            "KEGG: C08435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 238.96,
        "deltagerr": 0.84,
        "formula": "C10H13N5",
        "id": "cpd05346",
        "inchikey": "BEPGTHDUUROBHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Triacanthine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.22",
        "pkb": "1:4:-2.12;1:10:3.17;1:11:-6.68",
        "smiles": "CC(C)=CCn1cnc(N)c2ncnc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vicine",
            "KEGG: C08437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.1,
        "deltagerr": 2.19,
        "formula": "C10H16N4O7",
        "id": "cpd05347",
        "inchikey": "KGNGTSCIQCLKEH-SYCVNHKBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Vicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.59;1:10:13.17;1:11:12.20;1:12:15.10;1:15:14.08;1:20:17.88",
        "pkb": "1:5:-4.56;1:8:-3.68;1:10:-3.65;1:11:-3.95;1:12:-2.98;1:15:-9.35;1:17:3.77;1:20:-9.12",
        "smiles": "Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Amanitin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Amanitin",
            "KEGG: C08438"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H54N10O14S",
        "id": "cpd05348",
        "inchikey": "CIORWBWIBBPXCG-YFYLCZILSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "alpha-Amanitin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.72;1:19:12.39;1:21:9.38;1:23:11.00;1:27:10.08;1:30:10.44;1:39:11.33;1:43:11.87",
        "pkb": "1:21:-5.53",
        "smiles": "CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phalloidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phalloidin; Phalloidine",
            "KEGG: C08439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H48N8O11S",
        "id": "cpd05349",
        "inchikey": "KPKZJLCSROULON-QKGLWVMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "Phalloidin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.85;1:14:11.85;1:17:11.04;1:21:10.49;1:30:10.77;1:36:11.35;1:42:10.10;1:47:14.48",
        "pkb": "1:47:-3.14",
        "smiles": "C[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)[C@@H]([C@H](C)O)NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaseolotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-[Amino(sulfoamino)phosphinyl]-L-ornithyl-L-alanyl-N6-(aminoiminomethyl)-L-lysine; Phaseolotoxin",
            "KEGG: C08440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H34N9O8PS",
        "id": "cpd05350",
        "inchikey": "QDAOSMKOZCCWLJ-MQLLGTBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "Phaseolotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.90;1:10:3.54;1:14:12.48;1:25:7.53;1:29:-1.10",
        "pkb": "1:1:-0.34;1:4:11.85;1:20:8.24;1:29:-9.79",
        "smiles": "C[C@H](NC(=O)[C@@H]([NH3+])CCCNP(N)(=O)NS(=O)(=O)[O-])C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tentoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tentoxin",
            "KEGG: C08441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30N4O4",
        "id": "cpd05351",
        "inchikey": "SIIRBDOFKDACOK-LFXZBHHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Tentoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.10;1:10:17.90;1:14:17.31;1:15:11.28",
        "pkb": "1:9:-0.88;1:24:-5.55;1:26:-3.78",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)/C(=C/c2ccccc2)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ustiloxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ustiloxin; Ustiloxin A",
            "KEGG: C08442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H43N5O12S",
        "id": "cpd05352",
        "inchikey": "QRLBQXQEGMBXFM-JHIHKWCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "Ustiloxin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.48;1:19:11.45;1:29:10.41;1:36:13.71;1:41:1.05;1:45:2.99",
        "pkb": "1:15:7.52;1:16:-5.14;1:35:8.90",
        "smiles": "CC[C@@]1(C)Oc2cc(c([S@](=O)C[C@@H](O)C[C@H]([NH3+])C(=O)[O-])cc2O)[C@@H](O)[C@H]([NH2+]C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Victorin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Victorin C",
            "KEGG: C08443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H45Cl3N6O13",
        "id": "cpd05353",
        "inchikey": "LMRCOCQPONDBMR-YIGJUPJLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 814.0,
        "name": "Victorin C",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.04;1:16:11.67;1:21:3.47;1:31:11.22;1:41:12.45;1:52:10.44;1:53:13.13",
        "pkb": "1:45:9.76;1:52:-4.68;1:53:-4.68",
        "smiles": "CC(C[C@H](NC(=O)C(O)O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N/C(=C/Cl)C(=O)N[C@H](C(=O)[O-])CC2=C(CC(O)C2=O)O[C@@H]1C(C)C)[C@H](O)CCC[NH3+])C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrofalcarinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrofalcarinone",
            "KEGG: C08445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 211.11,
        "deltagerr": 9.37,
        "formula": "C17H20O",
        "id": "cpd05354",
        "inchikey": "HLHBDMWPPKHNDQ-KHPPLWFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Dehydrofalcarinone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-6.47",
        "smiles": "C=CCCCCC/C=C\\CC#CC#CC(=O)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydromatricaria ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Decene-4,6,8-triynoic acid methyl ester; Dehydromatricaria ester",
            "KEGG: C08446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 191.05,
        "deltagerr": 13.94,
        "formula": "C11H8O2",
        "id": "cpd05355",
        "inchikey": "LBAVIXQTLKRIGP-MDZDMXLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Dehydromatricaria ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-6.83",
        "smiles": "CC#CC#CC#C/C=C/C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrosafynol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,11E)-11-Tridecene-3,5,7,9-tetrayne-1,2-diol; Dehydrosafynol",
            "KEGG: C08447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 278.45,
        "deltagerr": 18.57,
        "formula": "C13H10O2",
        "id": "cpd05356",
        "inchikey": "CZFQZIRMRQWYEB-YWVDXFKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Dehydrosafynol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.62;1:11:15.21",
        "pkb": "1:9:-3.83;1:11:-3.13",
        "smiles": "C/C=C/C#CC#CC#CC#C[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eutypine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde; Eutypine",
            "KEGG: C08448"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 73.01,
        "deltagerr": 4.88,
        "formula": "C12H9O2",
        "id": "cpd05357",
        "inchikey": "SFCYVTIQMNZUCZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "Eutypine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:6.79",
        "pkb": "1:7:-7.61;1:12:-7.10",
        "smiles": "C=C(C)C#Cc1cc(C=O)ccc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Falcarindiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Falcarindiol",
            "KEGG: C08449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.9,
        "deltagerr": 9.34,
        "formula": "C17H24O2",
        "id": "cpd05358",
        "inchikey": "QWCNQXNAFCBLLV-YWALDVPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Falcarindiol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.77;1:13:13.03",
        "pkb": "1:5:-3.45;1:13:-3.59",
        "smiles": "C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\\CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Falcarinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Falcarinol; Panaxynol",
            "KEGG: C08450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 182.94,
        "deltagerr": 9.34,
        "formula": "C17H24O",
        "id": "cpd05359",
        "inchikey": "UGJAEDFOKNAMQD-QXPKXGMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Falcarinol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.29",
        "pkb": "1:10:-3.55",
        "smiles": "C=C[C@@H](O)C#CC#CC/C=C\\CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Falcarinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1,9-Heptadecadiene-4,6-diyn-3-one; Falcarinone",
            "KEGG: C08451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.41,
        "deltagerr": 9.34,
        "formula": "C17H22O",
        "id": "cpd05360",
        "inchikey": "UQEBOJRXTNLPKZ-KHPPLWFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Falcarinone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-6.47",
        "smiles": "C=CC(=O)C#CC#CC/C=C\\CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ichthyotherol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, (2S-(2alpha(E),3beta))-; Cunaniol; Ichthyotherol",
            "KEGG: C08452; C13687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 212.67,
        "deltagerr": 13.98,
        "formula": "C14H14O2",
        "id": "cpd05361",
        "inchikey": "WFJPISZWZQHNLX-GELOPOQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Ichthyotherol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.14",
        "pkb": "1:3:-4.19;1:6:-3.18",
        "smiles": "CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lachnophyllum ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Decene-4,6-diynoic acid, methyl ester, (E)-; Lachnophyllum ester",
            "KEGG: C08453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.09,
        "deltagerr": 9.31,
        "formula": "C11H12O2",
        "id": "cpd05362",
        "inchikey": "LWONXTYZMYZRSU-MDZDMXLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Lachnophyllum ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-6.83",
        "smiles": "CCCC#CC#C/C=C/C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,8E)-N-Isobutyl-2,6,8-hexadecatriene-10-yneamide; (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide",
            "KEGG: C08454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.9,
        "deltagerr": 4.98,
        "formula": "C20H31NO",
        "id": "cpd05363",
        "inchikey": "OIPHBJBKSAKTTI-IVZWYUIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.26",
        "pkb": "1:6:-0.09",
        "smiles": "CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycosinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-2-Hexa-2,4-diynylidene-1,6-dioxaspiro(4.4)nona-3,7-dien-9-ol; Mycosinol",
            "KEGG: C08455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.92,
        "deltagerr": 10.24,
        "formula": "C13H10O3",
        "id": "cpd05364",
        "inchikey": "FZRGCIPZQGXDCM-IZZDOVSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Mycosinol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.68",
        "pkb": "1:4:-4.67;1:9:-5.31;1:16:-3.81",
        "smiles": "CC#CC#C/C=C1\\C=CC2(OC=CC2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylheptatriyne",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenylhepta-1,3,5-triyne; Phenylheptatriyne",
            "KEGG: C08456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 281.23,
        "deltagerr": 13.97,
        "formula": "C13H8",
        "id": "cpd05365",
        "inchikey": "ACKWHAMNCLDPRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Phenylheptatriyne",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC#CC#CC#Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phenyl-5-heptene-1,3-diyne",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenyl-5-heptene-1,3-diyne; Benzene, 5-heptene-1,3-diynyl-",
            "KEGG: C08457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 223.63,
        "deltagerr": 9.37,
        "formula": "C13H10",
        "id": "cpd05366",
        "inchikey": "OQOPFMDMSRLRRH-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "1-Phenyl-5-heptene-1,3-diyne",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C=C/C#CC#Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Safynol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol; Safynol",
            "KEGG: C08458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 220.85,
        "deltagerr": 13.96,
        "formula": "C13H12O2",
        "id": "cpd05367",
        "inchikey": "GVCJUCQUVWZELI-DXFRQSKKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Safynol",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.65;1:15:13.96",
        "pkb": "1:14:-2.95;1:15:-3.21",
        "smiles": "C/C=C/C#CC#CC#C/C=C/[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stearolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Stearolic acid; Stearolic acid",
            "KEGG: C08459"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 19.13,
        "deltagerr": 4.8,
        "formula": "C18H31O2",
        "id": "cpd05368",
        "inchikey": "RGTIBVZDHOMOKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Stearolic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.76",
        "pkb": "",
        "smiles": "CCCCCCCCC#CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terthiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: Terthiophene; alpha-Terthienyl",
            "KEGG: C08460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.79,
        "deltagerr": 3.62,
        "formula": "C12H8S3",
        "id": "cpd05369",
        "inchikey": "KXSFECAJUBPPFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Terthiophene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1csc(-c2ccc(-c3cccs3)s2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiarubrine A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin; Thiarubrin A; Thiarubrine A",
            "KEGG: C08461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 302.56,
        "deltagerr": 14.03,
        "formula": "C13H8S2",
        "id": "cpd05370",
        "inchikey": "XZHCLKKXXPKULI-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Thiarubrine A",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC#CC#CC1=CC=C(C#CC)SS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiarubrine B",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3-Buten-1-ynyl)-6-(1,3-pentadiynyl)-1,2-dithiin; Thiarubrin B; Thiarubrine B",
            "KEGG: C08462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 302.56,
        "deltagerr": 14.03,
        "formula": "C13H8S2",
        "id": "cpd05371",
        "inchikey": "BXWWIWROJFOGMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Thiarubrine B",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC#CC1=CC=C(C#CC#CC)SS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triacetylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5-Hexatriyne; Triacetylene",
            "KEGG: C08463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 291.48,
        "deltagerr": 13.29,
        "formula": "C6H2",
        "id": "cpd05372",
        "inchikey": "MZHROOGPARRVHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Triacetylene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C#CC#CC#C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Tridecene-3,5,7,9,11-pentayne",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Tridecene-3,5,7,9,11-pentayne; Tridec-1-ene-3,5,7,9,11-pentayne",
            "KEGG: C08464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 435.7,
        "deltagerr": 23.22,
        "formula": "C13H6",
        "id": "cpd05373",
        "inchikey": "KKBHBCOJHHCOCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "1-Tridecene-3,5,7,9,11-pentayne",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC#CC#CC#CC#CC#CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wyerone",
        "abstract_compound": null,
        "aliases": [
            "Name: Wyerone",
            "KEGG: C08465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.87,
        "deltagerr": 4.99,
        "formula": "C15H14O4",
        "id": "cpd05374",
        "inchikey": "NQZCQIDFBYCBAU-JHGYFVHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Wyerone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-3.06;1:8:-9.11;1:16:-6.93",
        "smiles": "CC/C=C\\C#CC(=O)c1ccc(/C=C/C(=O)OC)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wyerone acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Wyerone acid",
            "KEGG: C08466"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 14.72,
        "deltagerr": 4.97,
        "formula": "C14H11O4",
        "id": "cpd05375",
        "inchikey": "ZLZFXXJOALTVDA-JWAQTBJPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Wyerone acid",
        "notes": [
            "GC"
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        "pka": "1:15:2.51",
        "pkb": "1:2:-3.06;1:8:-9.10",
        "smiles": "CC/C=C\\C#CC(=O)c1ccc(/C=C/C(=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asimicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Asimicin; Bullatacin",
            "KEGG: C08467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 476.17,
        "deltagerr": 3.32,
        "formula": "C37H66O7",
        "id": "cpd05376",
        "inchikey": "MBABCNBNDNGODA-WGCJABNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "Asimicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.99;1:16:14.48;1:37:15.27;1:43:13.38",
        "pkb": "1:3:-4.54;1:5:-3.90;1:14:-3.15;1:16:-3.15;1:37:-2.72;1:42:-6.89",
        "smiles": "CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H](O)CC3=C[C@H](C)OC3=O)O2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acremoauxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-Indolyl)propanoylmannitol; Acremoauxin A",
            "KEGG: C08468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.95,
        "deltagerr": 1.13,
        "formula": "C16H21NO6",
        "id": "cpd05377",
        "inchikey": "YBXVDDODTFXOHM-SEWBAHNZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Acremoauxin A",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:5:13.74;1:7:14.62;1:9:12.75;1:10:15.88;1:18:15.16",
        "pkb": "1:5:-3.53;1:7:-3.63;1:9:-3.52;1:10:-2.97;1:14:-7.13",
        "smiles": "C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aristolochic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aristolochic acid; Aristolochic acid I",
            "KEGG: C08469"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H10NO7",
        "id": "cpd05378",
        "inchikey": "BBFQZRXNYIEMAW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Aristolochic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.15",
        "pkb": "1:10:-5.72;1:17:-5.05;1:24:-4.51",
        "smiles": "COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bullatacinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Bullatacinone",
            "KEGG: C08470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 480.61,
        "deltagerr": 3.43,
        "formula": "C37H66O7",
        "id": "cpd05379",
        "inchikey": "KGGVWMAPBXIMEM-ZRTAFWODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "Bullatacinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.90;1:16:14.50;1:40:19.18",
        "pkb": "1:3:-4.54;1:5:-3.90;1:14:-3.15;1:16:-3.15;1:41:-6.88;1:44:-7.52",
        "smiles": "CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H]3C[C@@H](CC(C)=O)C(=O)O3)O2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chalcogran",
        "abstract_compound": null,
        "aliases": [
            "Name: Chalcogran",
            "KEGG: C08471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.38,
        "deltagerr": 3.75,
        "formula": "C9H16O2",
        "id": "cpd05380",
        "inchikey": "DCWKALWZHORJAO-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Chalcogran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-4.05;1:6:-4.91",
        "smiles": "CC[C@H]1CC[C@@]2(CCCO2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Avenanthramide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Avenanthramide A",
            "KEGG: C08472"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.95,
        "deltagerr": 1.48,
        "formula": "C16H12NO5",
        "id": "cpd05381",
        "inchikey": "QGUMNWHANDITDB-FPYGCLRLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Avenanthramide A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.75;1:10:3.31;1:14:9.76;1:22:9.15",
        "pkb": "1:13:-2.03;1:14:-5.98;1:22:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cibarian",
        "abstract_compound": null,
        "aliases": [
            "Name: Cibarian; beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)",
            "KEGG: C08473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N2O12",
        "id": "cpd05382",
        "inchikey": "PUSAAHYGRLPDMQ-JPXBYFMYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Cibarian",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.20;1:11:14.73;1:14:13.21;1:16:8.36;1:23:8.96",
        "pkb": "1:2:-4.39;1:7:-3.96;1:11:-3.68;1:13:-7.47;1:14:-3.65;1:20:-6.86",
        "smiles": "O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coronarian",
        "abstract_compound": null,
        "aliases": [
            "Name: Coronarian; alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)",
            "KEGG: C08474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N2O12",
        "id": "cpd05383",
        "inchikey": "VDUXCWJUZIOGJA-JPXBYFMYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Coronarian",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.78;1:8:11.30;1:11:14.19;1:15:8.38;1:23:8.98",
        "pkb": "1:6:-3.69;1:7:-4.39;1:8:-4.41;1:11:-3.65;1:13:-7.41;1:22:-6.81",
        "smiles": "O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](O)[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cucumopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cucumopine",
            "KEGG: C08475"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -85.87,
        "deltagerr": 2.43,
        "formula": "C11H11N3O6",
        "id": "cpd05384",
        "inchikey": "XGCZNSAJOHDWQS-KGFZYKRKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Cucumopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.20;1:10:1.96;1:17:2.65;1:19:3.63",
        "pkb": "1:3:9.86;1:13:5.59",
        "smiles": "O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](C(=O)[O-])Cc2nc[nH]c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chelidonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Oxo-4H-pyran-2,6-dicarboxylic acid; Chelidonic acid; chelidonate; chelidonic acid; jerva acid; jervasic acid",
            "EcoCyc: CPD0-1272",
            "KEGG: C08476",
            "MetaCyc: CPD0-1272",
            "PlantCyc: CPD0-1272"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -198.78,
        "deltagerr": 1.65,
        "formula": "C7H2O6",
        "id": "cpd05385",
        "inchikey": "PBAYDYUZOSNJGU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Chelidonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:1.56;1:12:2.63",
        "pkb": "1:2:-5.63;1:11:-7.98",
        "smiles": "O=C([O-])c1cc(=O)cc(C(=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dianthalexin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-2-phenyl-4H-3,1-benzoxazin-4-one; Dianthalexin",
            "KEGG: C08477"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.89,
        "deltagerr": 2.38,
        "formula": "C14H8NO3",
        "id": "cpd05386",
        "inchikey": "MPLDCQODSRHTBW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Dianthalexin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.28",
        "pkb": "1:3:-2.62;1:13:-7.82",
        "smiles": "O=c1oc(-c2ccccc2)nc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dianthramine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Iminobis(4-hydroxybenzoic acid); Dianthramine",
            "KEGG: C08478"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -98.73,
        "deltagerr": 1.62,
        "formula": "C14H9NO6",
        "id": "cpd05387",
        "inchikey": "SVZLTRRSGWXPBL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Dianthramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.79;1:14:9.54;1:19:4.40;1:21:10.14",
        "pkb": "1:3:-5.05;1:14:-6.08;1:21:-6.08",
        "smiles": "O=C([O-])c1ccc(O)cc1Nc1cc(O)ccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indican",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5- triol; Indican; Indican, plant; indican",
            "KEGG: C08481",
            "MetaCyc: INDICAN",
            "PlantCyc: INDICAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.34,
        "deltagerr": 1.28,
        "formula": "C14H17NO6",
        "id": "cpd05389",
        "inchikey": "XVARCVCWNFACQC-RKQHYHRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Indican",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.40;1:9:13.19;1:10:12.20;1:13:14.97;1:16:15.81",
        "pkb": "1:6:-4.31;1:8:-3.68;1:9:-3.65;1:10:-3.95;1:11:-5.41;1:13:-2.98",
        "smiles": "OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cucurbic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cucurbic acid",
            "KEGG: C08482"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 95.92,
        "deltagerr": 1.71,
        "formula": "C12H19O3",
        "id": "cpd05390",
        "inchikey": "LYSGIJUGUGJIPS-UOMVISFLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Cucurbic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.00;1:12:4.85",
        "pkb": "1:8:-1.05",
        "smiles": "CC/C=C\\C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cornexistin",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-Dihydroxycornestin; Cornexistin",
            "KEGG: C08483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20O6",
        "id": "cpd05391",
        "inchikey": "ILMHTGUGRLGMCR-LRIVTRFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Cornexistin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.05;1:18:19.91;1:21:14.45",
        "pkb": "1:10:-9.56;1:12:-6.83;1:14:-3.64;1:19:-8.03;1:21:-3.05",
        "smiles": "C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epoxymurin-A",
        "abstract_compound": null,
        "aliases": [
            "Name: Epoxymurin-A",
            "KEGG: C08484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 587.54,
        "deltagerr": 3.1,
        "formula": "C35H62O3",
        "id": "cpd05392",
        "inchikey": "BUQYQSMGNYBXDM-QOCHGBHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "Epoxymurin-A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:13.56",
        "pkb": "1:3:-4.20;1:35:-6.88",
        "smiles": "CCCCCCCCCCCC/C=C\\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-Methoxyphenethyl)chromone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Methoxyphenethyl)chromone",
            "KEGG: C08485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.37,
        "deltagerr": 2.17,
        "formula": "C18H16O3",
        "id": "cpd05393",
        "inchikey": "ZQBJPQZBIGVILA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "2-(4-Methoxyphenethyl)chromone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-5.45;1:8:-7.98;1:20:-4.70",
        "smiles": "COc1ccc(CCc2cc(=O)c3ccccc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl(E,Z)-decadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-2,4-Decadienoic acid, ethyl ester; 2,4-Decadienoic acid, ethyl ester, (2E,4Z)-; Ethyl trans-2,cis-4-decadienoate; Ethyl(E,Z)-decadienoate",
            "KEGG: C08486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.13,
        "deltagerr": 1.06,
        "formula": "C12H20O2",
        "id": "cpd05394",
        "inchikey": "OPCRGEVPIBLWAY-QNRZBPGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Ethyl(E,Z)-decadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.81",
        "smiles": "CCCCC/C=C\\C=C\\C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl tiglate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Methyl-2-butenoic acid ethyl ester; 2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-; Ethyl 2-methylbut-2-enoate; Ethyl tiglate",
            "KEGG: C08487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.85,
        "deltagerr": 0.76,
        "formula": "C7H12O2",
        "id": "cpd05395",
        "inchikey": "OAPHLAAOJMTMLY-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Ethyl tiglate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-6.84",
        "smiles": "C/C=C(\\C)C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Giganin",
        "abstract_compound": null,
        "aliases": [
            "Name: Giganin",
            "KEGG: C08488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 479.78,
        "deltagerr": 2.61,
        "formula": "C35H64O6",
        "id": "cpd05396",
        "inchikey": "QPTTZJGEMWSFBF-PWGGRABESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Giganin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.38;1:11:15.57;1:18:18.58;1:26:14.03;1:27:14.99",
        "pkb": "1:7:-6.89;1:11:-2.72;1:18:-1.23;1:26:-3.15;1:27:-3.14",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC/C=C\\CC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-3,5-Hexadienyl butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-3,5-Hexadienyl butyrate",
            "KEGG: C08489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.41,
        "deltagerr": 0.97,
        "formula": "C10H16O2",
        "id": "cpd05397",
        "inchikey": "USOPMHKCANPDTP-WAYWQWQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(Z)-3,5-Hexadienyl butyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.03",
        "smiles": "C=C/C=C\\CCOC(=O)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jasmone",
        "abstract_compound": null,
        "aliases": [
            "Name: Jasmone; cis-Jasmone",
            "KEGG: C08490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.08,
        "deltagerr": 1.53,
        "formula": "C11H16O",
        "id": "cpd05398",
        "inchikey": "XMLSXPIVAXONDL-PLNGDYQASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Jasmone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.78",
        "smiles": "CC/C=C\\CC1=C(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Jasmonic acid; (-)-jasmonate; (-)-jasmonic acid; (3R,7R)-(-)-jasmonate; Jasmonate; Jasmonic acid; jasmonic acid; {(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid; {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate",
            "AraCyc: CPD-734",
            "BrachyCyc: CPD-734",
            "CornCyc: CPD-734",
            "KEGG: C08491",
            "MetaCyc: CPD-734"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 80.38,
        "deltagerr": 1.75,
        "formula": "C12H17O3",
        "id": "cpd05399",
        "inchikey": "ZNJFBWYDHIGLCU-HWKXXFMVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Jasmonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.71",
        "pkb": "1:8:-7.42",
        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hexenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-3-Hexen-1-ol; (3Z)-Hex-3-en-1-ol; (3Z)-hex-3-en-1-ol; (3Z)-hex-3-en-ol; (Z)-hex-3-en-1-ol; (Z)-hex-3-en-ol; 3-Hexen-1-ol; 3-Hexenol; Leaf alcohol; cis-3-Hexen-1-ol; cis-3-hexen-1-ol; cis-3-hexenol; leaf alcohol",
            "AraCyc: CIS-3-HEXENOL",
            "BrachyCyc: CIS-3-HEXENOL",
            "CornCyc: CIS-3-HEXENOL",
            "KEGG: C08492",
            "MetaCyc: CIS-3-HEXENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.8,
        "deltagerr": 0.59,
        "formula": "C6H12O",
        "id": "cpd05400",
        "inchikey": "UFLHIIWVXFIJGU-ARJAWSKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "3-Hexenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.79",
        "pkb": "1:7:-2.02",
        "smiles": "CC/C=C\\CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole-3-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Indole-3-carbaldehyde; Indole-3-carboxaldehyde; indole-3-carboxaldehyde",
            "AraCyc: INDOLE-3-CARBOXALDEHYDE",
            "KEGG: C08493",
            "MetaCyc: INDOLE-3-CARBOXALDEHYDE",
            "PlantCyc: INDOLE-3-CARBOXALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.66,
        "deltagerr": 1.02,
        "formula": "C9H7NO",
        "id": "cpd05401",
        "inchikey": "OLNJUISKUQQNIM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Indole-3-carbaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.54",
        "pkb": "1:11:-7.25",
        "smiles": "O=Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isotan B",
        "abstract_compound": null,
        "aliases": [
            "Name: Isotan B",
            "KEGG: C08494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -207.57,
        "deltagerr": 2.16,
        "formula": "C14H15NO7",
        "id": "cpd05402",
        "inchikey": "LTHSNPIAECYJIX-OAYJICASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Isotan B",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.95;1:8:10.27;1:9:13.96;1:10:14.66;1:16:12.34",
        "pkb": "1:2:-4.63;1:6:-3.77;1:8:-4.86;1:9:-4.04;1:10:-3.45;1:15:2.19",
        "smiles": "O=C(OC1=NCc2ccccc21)C1O[C@](O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Karakin",
        "abstract_compound": null,
        "aliases": [
            "Name: Endecaphillin A; Karakin; beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate)",
            "KEGG: C08495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N3O15",
        "id": "cpd05403",
        "inchikey": "CNURKUNYCXCBEK-WMNSZERYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "Karakin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.70;1:15:14.13;1:19:8.19;1:20:8.67;1:30:9.14",
        "pkb": "1:3:-4.40;1:10:-3.69;1:15:-3.65;1:17:-7.41;1:25:-6.81",
        "smiles": "O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycomarasmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycomarasmine; Lycomarasmine B",
            "KEGG: C08496"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -136.0,
        "deltagerr": 1.39,
        "formula": "C9H13N3O7",
        "id": "cpd05404",
        "inchikey": "YRSDOJQPYZOCMY-ROLXFIACSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Lycomarasmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.20;1:13:15.72;1:16:1.00;1:18:4.29",
        "pkb": "1:3:5.25;1:5:10.55",
        "smiles": "NC(=O)CNC(C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leaf aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Hexenal; (E)-2-hexenal; 2-Hexenal, (2E)-; Leaf aldehyde; trans-2-Hexenal; trans-2-hexenal",
            "AraCyc: TRANS-2-HEXENAL",
            "BrachyCyc: TRANS-2-HEXENAL",
            "CornCyc: TRANS-2-HEXENAL",
            "KEGG: C08497",
            "MetaCyc: TRANS-2-HEXENAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.05,
        "deltagerr": 0.5,
        "formula": "C6H10O",
        "id": "cpd05405",
        "inchikey": "MBDOYVRWFFCFHM-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "Leaf aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.20",
        "smiles": "CCC/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lilac aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Lilac aldehyde",
            "KEGG: C08498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.18,
        "deltagerr": 1.24,
        "formula": "C10H16O2",
        "id": "cpd05406",
        "inchikey": "YPZQHCLBLRWNMJ-LPEHRKFASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Lilac aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.16",
        "pkb": "1:2:-4.22;1:11:-7.09",
        "smiles": "C=C[C@]1(C)CC[C@@H]([C@@H](C)C=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nona-2,6-dienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6Z)-non-2,6-dienal; (2E,6Z)-nonadienal; (E,Z)-2,6-nonadienal; 2,6-Nonadienal, (2E,6Z)-; Nona-2,6-dienal",
            "KEGG: C08499",
            "MetaCyc: CPD-21295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.54,
        "deltagerr": 0.86,
        "formula": "C9H14O",
        "id": "cpd05407",
        "inchikey": "HZYHMHHBBBSGHB-ODYTWBPASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Nona-2,6-dienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.23",
        "smiles": "CC/C=C\\CC/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Nonalactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydro-5-pentyl-2(3H)-furanone; delta-n-Amylbutyrolactone; gamma-Nonalactone",
            "KEGG: C08501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.24,
        "deltagerr": 0.98,
        "formula": "C9H16O2",
        "id": "cpd05408",
        "inchikey": "OALYTRUKMRCXNH-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "gamma-Nonalactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.04",
        "smiles": "CCCCC[C@H]1CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Parasorbic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Parasorbic acid",
            "KEGG: C08502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.15,
        "deltagerr": 0.89,
        "formula": "C6H8O2",
        "id": "cpd05409",
        "inchikey": "DYNKRGCMLGUEMN-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Parasorbic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.80",
        "smiles": "C[C@H]1CC=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinolidoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinolidoxin",
            "KEGG: C08503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.53,
        "deltagerr": 1.92,
        "formula": "C18H26O6",
        "id": "cpd05410",
        "inchikey": "TXPRZPDVUZCNLB-YECGNMMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Pinolidoxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.05;1:12:14.69",
        "pkb": "1:7:-3.61;1:10:-7.55;1:12:-3.34;1:20:-6.73",
        "smiles": "C/C=C/C=C/C(=O)OC1CC/C=C/C(O)C(O)C(CCC)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Macrozamin",
        "abstract_compound": null,
        "aliases": [
            "Name: Macrozamin",
            "KEGG: C08504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24N2O11",
        "id": "cpd05411",
        "inchikey": "DQCANINXHQSIAW-PIPPMKSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Macrozamin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.51;1:11:13.07;1:13:11.93;1:19:12.46;1:23:13.59;1:25:0.65;1:26:15.08",
        "pkb": "1:7:-3.65;1:11:-3.68;1:13:-3.95;1:16:-4.35;1:19:-3.95;1:23:-3.67;1:26:-3.53",
        "smiles": "C/[N+]([O-])=N/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Purpureacin-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Purpureacin-1",
            "KEGG: C08505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 437.82,
        "deltagerr": 3.25,
        "formula": "C37H66O8",
        "id": "cpd05412",
        "inchikey": "HKMBLJVHVBJAIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "Purpureacin-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.84;1:12:14.63;1:16:14.23;1:38:15.31;1:44:13.31",
        "pkb": "1:2:-4.49;1:8:-3.15;1:12:-3.15;1:16:-3.15;1:18:-3.89;1:38:-2.72;1:43:-6.89",
        "smiles": "CCCCCCCCCCC(O)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxybrassinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Methoxybrassinin",
            "KEGG: C08506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14N2OS2",
        "id": "cpd05413",
        "inchikey": "KFZBENSULWNJKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Methoxybrassinin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:7.49",
        "pkb": "1:10:-4.62",
        "smiles": "COn1cc(CNC(=S)SC)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miserotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Miserotoxin",
            "KEGG: C08507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17NO8",
        "id": "cpd05414",
        "inchikey": "JDJSHLXEHWCLEP-SYHAXYEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Miserotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.42;1:13:13.20;1:14:15.03;1:15:8.66",
        "pkb": "1:2:-4.93;1:4:-4.06;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98",
        "smiles": "O=[N+]([O-])CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nopaline",
        "abstract_compound": null,
        "aliases": [
            "BiGG: nop"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H19N4O6",
        "id": "cpd05415",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Nopaline",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Putaminoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Putaminoxin",
            "KEGG: C08509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.65,
        "deltagerr": 1.61,
        "formula": "C12H20O3",
        "id": "cpd05416",
        "inchikey": "SQAZDQDTNRHIGZ-QGXXYDBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Putaminoxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.77",
        "pkb": "1:9:-7.04;1:15:-1.59",
        "smiles": "CCCC1C/C=C/[C@@H](O)CCCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ruscopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ruscopine",
            "KEGG: C08510"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -3.48,
        "deltagerr": 3.22,
        "formula": "C16H28N4O2",
        "id": "cpd05417",
        "inchikey": "JVNVHIPXYJPRRV-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Ruscopine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-5.31;1:6:-4.59;1:15:-8.04;1:19:11.53;1:20:-7.43;1:22:12.19",
        "smiles": "COc1ccc(CCC(CCCNC=[NH2+])NC=[NH2+])cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tenuazonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S)-3-acetyl-5-[(2S)-butan-2-yl]-4-hydroxy-1,5-dihydro-2H-pyrrol-2-one; Pyrrole-2,4-diol, 3-acetyl-5-sec-butyl-; Tenuazonic acid; tenuazonic acid",
            "KEGG: C08511",
            "MetaCyc: CPD-19688"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 54.98,
        "deltagerr": 1.38,
        "formula": "C10H14NO3",
        "id": "cpd05418",
        "inchikey": "RMVICHDKDSPVFL-XNCJUZBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Tenuazonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.86;1:5:3.25",
        "pkb": "1:6:-9.47;1:11:-7.01;1:14:-8.14",
        "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C-](C(C)=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ranunculin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ranunculin",
            "KEGG: C08512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -249.15,
        "deltagerr": 1.99,
        "formula": "C11H16O8",
        "id": "cpd05419",
        "inchikey": "TYWXNGXVSZRXNA-NVZSGMJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Ranunculin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.42;1:12:9.18;1:13:13.20;1:14:15.03",
        "pkb": "1:2:-4.94;1:4:-4.07;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98;1:19:-6.84",
        "smiles": "O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylcaranine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylcaranine; Belamarine",
            "KEGG: C08513"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO4",
        "id": "cpd05420",
        "inchikey": "SEWQEQSXDGJDGG-ZTFGCOKTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Acetylcaranine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:8.34;1:19:-5.33;1:21:-7.10;1:22:-6.16",
        "smiles": "CC(=O)O[C@@H]1CC=C2CC[NH+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetylnerbowdine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetylnerbowdine",
            "KEGG: C08514"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO6",
        "id": "cpd05421",
        "inchikey": "BSVABPABKQCTBP-GZJVQYRHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "3-Acetylnerbowdine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.44",
        "pkb": "1:8:8.21;1:12:-3.04;1:18:-5.72;1:19:-5.14;1:21:-6.30;1:26:-7.12",
        "smiles": "COc1c2c(cc3c1OCO3)[C@@]13CC[N@@H+](C2)[C@@H]1C[C@@H](OC(C)=O)C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albomaculine",
        "abstract_compound": null,
        "aliases": [
            "Name: Albomaculine",
            "KEGG: C08515"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -52.83,
        "deltagerr": 3.47,
        "formula": "C19H24NO5",
        "id": "cpd05422",
        "inchikey": "OXFLPPXWFHSXSK-XNRPHZJLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Albomaculine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:7.77;1:15:-5.90;1:16:-7.29;1:17:-4.79;1:22:-5.35",
        "smiles": "COc1cc2c(c(OC)c1OC)C(=O)O[C@@H]1CC=C3CC[NH+](C)[C@H]3[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amaryllisine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amaryllisine",
            "KEGG: C08516"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO4",
        "id": "cpd05423",
        "inchikey": "FADGQBPUPGSTJB-BKGUAONASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Amaryllisine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.87",
        "pkb": "1:8:8.55;1:17:-6.00;1:18:-4.87;1:19:-4.41;1:20:-5.29",
        "smiles": "COc1c(O)cc2c(c1OC)C[N@@H+]1CC[C@]23C=C[C@H](OC)C[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ambelline",
        "abstract_compound": null,
        "aliases": [
            "Name: (3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol; Ambelline",
            "KEGG: C08517"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO5",
        "id": "cpd05424",
        "inchikey": "QAHZAHIPKNLGAS-MUPGEQOCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Ambelline",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.11",
        "pkb": "1:8:8.03;1:11:-3.19;1:18:-5.24;1:19:-5.78;1:20:-4.40;1:21:-6.39",
        "smiles": "COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1[N@H+](C2)CC3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Belladine",
        "abstract_compound": null,
        "aliases": [
            "Name: Belladine",
            "KEGG: C08518"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 5.42,
        "deltagerr": 2.56,
        "formula": "C19H26NO3",
        "id": "cpd05425",
        "inchikey": "LTXRLUQBZWBCGH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Belladine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:9.05;1:9:-5.82;1:12:-5.25;1:22:-4.72",
        "smiles": "COc1ccc(CC[NH+](C)Cc2ccc(OC)c(OC)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brunsvigine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Brunsvigine; 3alpha-Pancracine; Brunsvigine",
            "KEGG: C08519"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO4",
        "id": "cpd05426",
        "inchikey": "JKZMYBLUKAMPKM-XDQVBPFNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Brunsvigine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.63;1:19:15.11",
        "pkb": "1:9:7.77;1:16:-3.32;1:18:-5.37;1:19:-3.20;1:20:-6.23",
        "smiles": "O[C@H]1C=C2[C@H]3C[N@H+](Cc4cc5c(cc43)OCO5)[C@H]2C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Candimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Candimine",
            "KEGG: C08520"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -109.35,
        "deltagerr": 4.18,
        "formula": "C18H20NO6",
        "id": "cpd05427",
        "inchikey": "OLGJGNBIBXKMJN-OBCWZRDOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Candimine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.76",
        "pkb": "1:8:7.39;1:18:-3.34;1:20:-4.92;1:21:-7.30;1:22:-5.51;1:23:-6.16",
        "smiles": "COc1c2c(cc3c1C(=O)O[C@@H]1[C@@H](O)C=C4CC[NH+](C)[C@H]4[C@H]31)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caranine",
        "abstract_compound": null,
        "aliases": [
            "Name: Caranine; caranine",
            "KEGG: C08521",
            "MetaCyc: CPD-19463"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO3",
        "id": "cpd05428",
        "inchikey": "XKYSLILSDJBMCU-DAXOMENPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Caranine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.72",
        "pkb": "1:3:8.23;1:14:-2.92;1:18:-5.38;1:19:-6.24",
        "smiles": "O[C@@H]1CC=C2CC[NH+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caribine",
        "abstract_compound": null,
        "aliases": [
            "Name: Caribine",
            "KEGG: C08522"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N2O3",
        "id": "cpd05429",
        "inchikey": "YZJARFWVCIXVDT-DVORTUFPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Caribine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.20",
        "pkb": "1:6:6.31;1:10:9.87;1:19:-3.15;1:21:-6.38;1:23:-5.50",
        "smiles": "OC1CN2Cc3cc4c(cc3[C@@H]3[C@H]5[NH2+]CCC[C@H]5C=C1[C@H]32)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carinatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carinatine",
            "KEGG: C08523"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO4",
        "id": "cpd05430",
        "inchikey": "TZJUAPRPYXCUDU-GLZXHMCRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Carinatine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.37;1:19:9.89;1:20:15.50",
        "pkb": "1:5:8.15;1:10:-3.06;1:19:-5.11;1:20:-2.65;1:21:-5.39",
        "smiles": "COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@@H](CO)C=C3CC[NH+](C2)[C@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cavinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cavinine",
            "KEGG: C08524"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO6",
        "id": "cpd05431",
        "inchikey": "GKZWOVRDMISXTE-OQJUAWBNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Cavinine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.09",
        "pkb": "1:7:-4.76;1:10:8.07;1:13:-3.20;1:18:-4.20;1:20:-5.29;1:21:-5.78;1:23:-6.38",
        "smiles": "COc1c2c(cc3c1OCO3)[C@@]13C(O)C[N@@H+](C2)[C@@H]1C[C@@H](OC)[C@@H]1O[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crinamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3alpha,5alpha,11R,13beta,19alpha)-1, 2-Didehydro-3-methoxycrinan-11-ol; Crinamine",
            "KEGG: C08525"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO4",
        "id": "cpd05432",
        "inchikey": "YGPRSGKVLATIHT-PFAYUJIHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Crinamine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.13",
        "pkb": "1:8:8.48;1:11:-3.18;1:18:-5.40;1:19:-4.43;1:20:-6.23",
        "smiles": "CO[C@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](CC2O)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galantamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Galantamine; Galanthamine; Lycoremine; Nivalin; Razadyne; Razadyne ER; Reminyl; galanthamine",
            "KEGG: C08526",
            "MetaCyc: CPD-19430"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO3",
        "id": "cpd05433",
        "inchikey": "ASUTZQLVASHGKV-JDFRZJQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Galantamine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.81",
        "pkb": "1:3:8.58;1:13:-5.15;1:14:-5.85;1:20:-2.88",
        "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haemanthamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Haemanthamine; (3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11- ol; (3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11-ol; Haemanthamine; Hemanthamine",
            "KEGG: C08527"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO4",
        "id": "cpd05434",
        "inchikey": "YGPRSGKVLATIHT-YWPKFBPKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Haemanthamine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.13",
        "pkb": "1:8:8.48;1:11:-3.18;1:18:-5.40;1:19:-4.43;1:20:-6.23",
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](CC2O)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hippeastrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hippeastrine",
            "KEGG: C08528"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -84.52,
        "deltagerr": 4.15,
        "formula": "C17H18NO5",
        "id": "cpd05435",
        "inchikey": "DGQPIOQRPAGNGB-DANNLKNASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Hippeastrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.76",
        "pkb": "1:8:7.62;1:18:-3.34;1:20:-7.17;1:21:-6.01;1:22:-5.15",
        "smiles": "C[NH+]1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kalbreclasine",
        "abstract_compound": null,
        "aliases": [
            "Name: Kalbreclasine",
            "KEGG: C08529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -357.85,
        "deltagerr": 4.42,
        "formula": "C20H23NO12",
        "id": "cpd05436",
        "inchikey": "SHDYPIISBMIEEN-IVALFBGTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "Kalbreclasine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.97;1:14:8.44;1:18:14.12;1:22:12.82;1:28:12.13;1:31:14.56;1:32:13.35;1:33:15.48",
        "pkb": "1:14:-5.17;1:18:-3.49;1:22:-3.63;1:28:-3.95;1:31:-3.68;1:32:-3.65;1:33:-2.98",
        "smiles": "O=C1N[C@@H]2C(=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycorenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycorenine",
            "KEGG: C08530"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -28.71,
        "deltagerr": 3.3,
        "formula": "C18H24NO4",
        "id": "cpd05437",
        "inchikey": "VHYYSQODIQWPDO-PILAGYSTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Lycorenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.59",
        "pkb": "1:8:8.26;1:9:-4.54;1:19:-4.29;1:20:-5.70;1:21:-5.10",
        "smiles": "COc1cc2c(cc1OC)[C@H]1[C@H]3C(=CC[C@H]1O[C@@H]2O)CC[NH+]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycoricidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycoricidine",
            "KEGG: C08531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.89,
        "deltagerr": 3.47,
        "formula": "C14H13NO6",
        "id": "cpd05438",
        "inchikey": "YYDLFVZOIDOGSO-KKBFJBPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Lycoricidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.19;1:17:13.87;1:18:14.46;1:21:12.86",
        "pkb": "1:14:-1.08;1:15:-5.90;1:17:-3.49;1:18:-3.36;1:19:-4.99;1:21:-3.62",
        "smiles": "O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(cc21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycorine; amarylline; galanthidine; lycorine; narcissine",
            "KEGG: C08532",
            "MetaCyc: CPD-19438"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO4",
        "id": "cpd05439",
        "inchikey": "XGVJWXAYKUHDOO-DANNLKNASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Lycorine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.46;1:17:14.90",
        "pkb": "1:5:7.82;1:10:-3.36;1:17:-3.32;1:19:-5.36;1:20:-6.22",
        "smiles": "O[C@H]1C=C2CC[NH+]3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Narciclasine",
        "abstract_compound": null,
        "aliases": [
            "Name: Narciclasine",
            "KEGG: C08533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -199.37,
        "deltagerr": 3.49,
        "formula": "C14H13NO7",
        "id": "cpd05440",
        "inchikey": "LZAZURSABQIKGB-AEKGRLRDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Narciclasine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.88;1:14:8.44;1:18:14.01;1:19:15.48;1:22:12.87",
        "pkb": "1:14:-5.17;1:15:-1.51;1:16:-5.03;1:18:-3.49;1:19:-3.36;1:20:-5.93;1:22:-3.62",
        "smiles": "O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Narwedine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Narwedine; Galanthaminone; Narwedine; narwedine",
            "KEGG: C08534",
            "MetaCyc: CPD-19449"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO3",
        "id": "cpd05441",
        "inchikey": "QENVUHCAYXAROT-YOEHRIQHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Narwedine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.18",
        "pkb": "1:8:-6.01;1:16:8.49;1:18:-4.97;1:19:-5.48",
        "smiles": "COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CC[NH+](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pancratistatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pancratistatin",
            "KEGG: C08535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -253.77,
        "deltagerr": 3.67,
        "formula": "C14H15NO8",
        "id": "cpd05442",
        "inchikey": "VREZDOWOLGNDPW-ALTGWBOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Pancratistatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.65;1:10:12.69;1:15:13.58;1:16:15.09;1:18:8.48;1:21:14.43",
        "pkb": "1:10:-3.38;1:15:-3.46;1:16:-3.62;1:18:-5.16;1:19:-1.33;1:20:-5.39;1:21:-3.63",
        "smiles": "O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c2cc3c(c(O)c21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pretazettine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pretazettine",
            "KEGG: C08536"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO5",
        "id": "cpd05443",
        "inchikey": "KLJOYDMUWKSYBP-YNBLHMCPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Pretazettine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.54",
        "pkb": "1:9:-6.56;1:10:7.71;1:19:-4.31;1:20:-5.92;1:21:-4.40;1:22:-5.21",
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)O[C@H]2C[NH+](C)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amaranthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amaranthin; amaranthin; betanidin 5-O-beta-[1\"->2']-glucosyluronate-beta-glucoside; betanidin 5-O-sophorobiuronic acid",
            "KEGG: C08537",
            "MetaCyc: CPD-8658",
            "PlantCyc: CPD-8658"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.72,
        "deltagerr": 2.85,
        "formula": "C30H32N2O19",
        "id": "cpd05444",
        "inchikey": "ATSKDYKYMQVTGH-POBNKHOBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.0,
        "name": "Amaranthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.76;1:13:8.45;1:15:2.28;1:31:3.54;1:33:4.82;1:43:19.81;1:45:12.38;1:50:2.91",
        "pkb": "1:13:-5.27;1:45:-3.95",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betalamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate; Betalamic acid; betalamate; betalamic acid",
            "AraCyc: CPD-8651",
            "ChlamyCyc: CPD-8651",
            "CornCyc: CPD-8651",
            "KEGG: C08538",
            "MetaCyc: CPD-8651"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.93,
        "deltagerr": 2.02,
        "formula": "C9H8NO5",
        "id": "cpd05445",
        "inchikey": "YQDKULBMDMPFLH-FSRBREEPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Betalamic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.69;1:14:5.18",
        "pkb": "1:8:1.25;1:11:-8.03",
        "smiles": "O=C/C=C1/C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betanidin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid; 2,6-Pyridinedicarboxylic acid; 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)- 2,3-dihydro-, (S-(R*,R))-; Betanidin; betanidin; betanidin radical",
            "AraCyc: CPD-8653",
            "BrachyCyc: CPD-8653",
            "CornCyc: CPD-8653",
            "KEGG: C08539",
            "MetaCyc: CPD-8653"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -193.08,
        "deltagerr": 3.01,
        "formula": "C18H15N2O8",
        "id": "cpd05446",
        "inchikey": "XHJKHSXHWJCBLX-AAEUAGOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Betanidin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.81;1:13:8.06;1:15:2.50;1:17:11.42;1:25:3.48;1:27:4.84",
        "pkb": "1:13:-6.44;1:17:-6.42;1:22:1.22",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3cc(O)c(O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Beetroot Red; Betanin; E162; betanidin 5-O-beta-glucoside; betanin",
            "AraCyc: CPD-8654",
            "CornCyc: CPD-8654",
            "KEGG: C08540",
            "MetaCyc: CPD-8654",
            "PlantCyc: CPD-8654"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -179.89,
        "deltagerr": 2.73,
        "formula": "C24H25N2O13",
        "id": "cpd05447",
        "inchikey": "DHHFDKNIEVKVKS-FMOSSLLZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "Betanin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.81;1:13:8.45;1:16:2.40;1:27:12.20;1:33:14.74;1:34:3.43;1:36:4.81;1:38:13.21",
        "pkb": "1:13:-5.27;1:27:-3.95;1:33:-3.68;1:38:-3.65",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bougainvillein-r-I",
        "abstract_compound": null,
        "aliases": [
            "Name: Bougainvillein-r-I; Bougainvillein-v",
            "KEGG: C08541"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -241.43,
        "deltagerr": 2.82,
        "formula": "C30H35N2O18",
        "id": "cpd05448",
        "inchikey": "JFSHCYUNIKQIPE-XAZCMKEVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 710.0,
        "name": "Bougainvillein-r-I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.81;1:13:8.45;1:16:2.40;1:33:13.00;1:35:3.43;1:37:4.81;1:45:12.20;1:48:13.95",
        "pkb": "1:13:-5.27;1:33:-3.69;1:45:-3.95;1:48:-3.68",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Celosianin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Celosianin II; celosianin II; feruloylamaranthin",
            "KEGG: C08542",
            "MetaCyc: CPD-8676",
            "PlantCyc: CPD-8676"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -306.47,
        "deltagerr": 3.71,
        "formula": "C40H40N2O22",
        "id": "cpd05449",
        "inchikey": "MPMOZJNSLITZSA-VSOFAJKKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 899.0,
        "name": "Celosianin II",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.75;1:13:8.44;1:16:2.29;1:35:3.55;1:37:4.82;1:45:19.71;1:53:2.94;1:63:9.88",
        "pkb": "1:13:-5.27;1:63:-5.09",
        "smiles": "COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]2O[C@H]2[C@H](Oc3cc4c(cc3O)/[N+](=C/C=C3/C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C3)[C@H](C(=O)[O-])C4)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dopaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dopaxanthin; dopaxanthin",
            "AraCyc: CPD-8671",
            "CornCyc: CPD-8671",
            "KEGG: C08543",
            "MetaCyc: CPD-8671",
            "PlantCyc: CPD-8671"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -193.46,
        "deltagerr": 4.17,
        "formula": "C18H17N2O8",
        "id": "cpd05450",
        "inchikey": "YSNPSKZBOQYUHH-AFUNOPLTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Dopaxanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.70;1:14:5.15;1:20:1.49;1:27:9.33;1:28:12.74",
        "pkb": "1:11:8.22;1:27:-6.30;1:28:-6.29",
        "smiles": "O=C([O-])C1=C/C(=C/C=[NH+]\\[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gomphrenin-I",
        "abstract_compound": null,
        "aliases": [
            "Name: Gomphrenin-I; gomphrenin I",
            "CornCyc: CPD-8655",
            "KEGG: C08544",
            "MetaCyc: CPD-8655",
            "PlantCyc: CPD-8655"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -179.86,
        "deltagerr": 2.73,
        "formula": "C24H25N2O13",
        "id": "cpd05451",
        "inchikey": "YUDKHXMQDKVDGU-FMOSSLLZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "Gomphrenin-I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.81;1:15:2.40;1:17:8.67;1:27:12.20;1:33:14.74;1:34:3.43;1:36:4.81;1:38:13.21",
        "pkb": "1:17:-5.24;1:27:-3.95;1:33:-3.68;1:38:-3.65",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Squamocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Squamocin",
            "KEGG: C08545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 476.17,
        "deltagerr": 3.32,
        "formula": "C37H66O7",
        "id": "cpd05452",
        "inchikey": "DAEFUOXKPZLQMM-AUDZWCKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "Squamocin",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:14:14.01;1:16:14.55;1:24:18.48;1:41:13.39",
        "pkb": "1:3:-4.54;1:5:-3.90;1:14:-3.15;1:16:-3.15;1:24:-1.27;1:43:-6.88",
        "smiles": "CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiglyl tiglate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester; Tiglyl tiglate",
            "KEGG: C08546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.87,
        "deltagerr": 1.2,
        "formula": "C10H16O2",
        "id": "cpd05453",
        "inchikey": "QJXVZKLQKPUDPW-XVYDYJIPSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Tiglyl tiglate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-6.85",
        "smiles": "C/C=C(\\C)COC(=O)/C(C)=C/C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gomphrenin-V",
        "abstract_compound": null,
        "aliases": [
            "Name: Gomphrenin-V",
            "KEGG: C08547"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.75,
        "deltagerr": 3.52,
        "formula": "C34H33N2O16",
        "id": "cpd05454",
        "inchikey": "PZVSGHKONASTEC-WPUGSIMNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 724.0,
        "name": "Gomphrenin-V",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:5:18.81;1:15:2.40;1:17:8.65;1:27:12.27;1:33:13.90;1:34:3.43;1:36:4.81;1:51:9.89",
        "pkb": "1:17:-5.24;1:27:-3.95;1:33:-3.68;1:51:-5.09",
        "smiles": "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)C[C@@H](C(=O)[O-])/[N+]4=C\\C=C3\\C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Humilixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Humilixanthin",
            "KEGG: C08548"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -184.36,
        "deltagerr": 4.05,
        "formula": "C14H17N2O7",
        "id": "cpd05455",
        "inchikey": "RVPIQBBRHBAQKG-CFJJVPNFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Humilixanthin",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:7:3.76;1:12:2.20;1:20:1.47;1:23:15.97",
        "pkb": "1:2:-3.32;1:15:8.67;1:23:-2.37",
        "smiles": "O=C([O-])C1=C/C(=C/C=[NH+]\\[C@@H](CCCO)C(=O)[O-])C[C@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indicaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Indicaxanthin",
            "KEGG: C08549"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.1,
        "deltagerr": 2.46,
        "formula": "C14H15N2O6",
        "id": "cpd05456",
        "inchikey": "RJIIQBYZGJSODH-QWRGUYRKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Indicaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.06;1:19:4.03;1:21:5.40",
        "pkb": "1:16:1.27",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/CCC[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iresinin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Iresinin I",
            "KEGG: C08550"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -393.53,
        "deltagerr": 3.01,
        "formula": "C36H39N2O23",
        "id": "cpd05457",
        "inchikey": "GTTSBGCXUNBAOH-ZQHVOMFASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 866.0,
        "name": "Iresinin I",
        "notes": [
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        "pka": "1:5:18.75;1:13:8.45;1:15:2.27;1:31:3.39;1:33:4.85;1:43:19.71;1:53:2.87;1:60:3.92",
        "pkb": "1:13:-5.27",
        "smiles": "C[C@@](O)(CC(=O)[O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)/[N+](=C/C=C2/C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C2)[C@H](C(=O)[O-])C3)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobetanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobetanin",
            "KEGG: C08551"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -179.89,
        "deltagerr": 2.73,
        "formula": "C24H25N2O13",
        "id": "cpd05458",
        "inchikey": "DHHFDKNIEVKVKS-RYGANQNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "Isobetanin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.81;1:13:8.45;1:16:2.40;1:27:12.20;1:33:14.74;1:34:3.43;1:36:4.81;1:38:13.21",
        "pkb": "1:13:-5.27;1:27:-3.95;1:33:-3.68;1:38:-3.65",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lampranthin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Lampranthin II",
            "KEGG: C08552",
            "iRS1563: M_C08552_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.77,
        "deltagerr": 3.52,
        "formula": "C34H33N2O16",
        "id": "cpd05459",
        "inchikey": "BRMDRKOAVZEJCS-WPUGSIMNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 724.0,
        "name": "Lampranthin II",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.81;1:13:8.44;1:16:2.40;1:27:12.27;1:33:13.90;1:34:3.43;1:36:4.81;1:51:9.88",
        "pkb": "1:13:-5.27;1:27:-3.95;1:33:-3.68;1:51:-5.09",
        "smiles": "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)/[N+](=C/C=C3/C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C3)[C@H](C(=O)[O-])C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PM-Toxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,12R,20R,28R)-4,12,20,28-Tetrahydroxy-2,10,18,26-tritriacontanetetrone; PM-Toxin A",
            "KEGG: C08553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 359.02,
        "deltagerr": 2.28,
        "formula": "C33H60O8",
        "id": "cpd05460",
        "inchikey": "RFJUKGGHUDCGDN-QWWQXMGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "PM-Toxin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.48;1:13:14.91;1:23:15.69;1:25:19.49;1:32:15.26",
        "pkb": "1:6:-2.76;1:13:-2.76;1:23:-2.76;1:32:-2.76",
        "smiles": "CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miraxanthin-I",
        "abstract_compound": null,
        "aliases": [
            "Name: Miraxanthin-I",
            "KEGG: C08554"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17N2O7S",
        "id": "cpd05461",
        "inchikey": "KRWNKOCPQBHMPM-CEEUPZOTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Miraxanthin-I",
        "notes": [
            "GC"
        ],
        "pka": "1:12:3.66;1:14:5.11;1:20:1.49",
        "pkb": "1:8:-3.29;1:11:8.42;1:24:-8.01",
        "smiles": "CS(=O)CCC(/[NH+]=C\\C=C1\\C=C(C(=O)[O-])[NH2+]C(C(=O)[O-])C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miraxanthin-II",
        "abstract_compound": null,
        "aliases": [
            "Name: Miraxanthin-II",
            "KEGG: C08555"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.2,
        "deltagerr": 4.05,
        "formula": "C13H12N2O8",
        "id": "cpd05462",
        "inchikey": "YHGOPYILBIAFGW-PVOBATAUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Miraxanthin-II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.67;1:14:5.40;1:20:1.46;1:22:4.81",
        "pkb": "1:11:8.53",
        "smiles": "O=C([O-])CC(/[NH+]=C\\C=C1\\C=C(C(=O)[O-])[NH2+]C(C(=O)[O-])C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miraxanthin-III",
        "abstract_compound": null,
        "aliases": [
            "Name: Miraxanthin-III",
            "KEGG: C08556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.34,
        "deltagerr": 4.12,
        "formula": "C17H18N2O5",
        "id": "cpd05463",
        "inchikey": "LWXJBFFPVPUUSL-JEUDWDASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Miraxanthin-III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.85;1:14:5.32;1:24:9.93",
        "pkb": "1:8:-3.31;1:11:11.99;1:24:-5.45",
        "smiles": "O=C([O-])C1=C/C(=C/C=[NH+]\\CCc2ccc(O)cc2)CC(C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miraxanthin-V",
        "abstract_compound": null,
        "aliases": [
            "Name: Miraxanthin-V; miraxanthin V",
            "ChlamyCyc: CPD-8659",
            "CornCyc: CPD-8659",
            "KEGG: C08557",
            "MaizeCyc: CPD-8659",
            "MetaCyc: CPD-8659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.82,
        "deltagerr": 4.17,
        "formula": "C17H18N2O6",
        "id": "cpd05464",
        "inchikey": "PDKFHZWVCCZUIF-WPJLFRKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Miraxanthin-V",
        "notes": [
            "GC"
        ],
        "pka": "1:12:3.84;1:14:5.31;1:24:9.20;1:25:12.95",
        "pkb": "1:8:-3.30;1:11:11.71;1:24:-6.29;1:25:-6.26",
        "smiles": "O=C([O-])C1=C/C(=C/C=[NH+]\\CCc2ccc(O)c(O)c2)C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tuberonic acid glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-hydroxyjasmonic acid 12-O-beta-D-glucoside; Tuberonic acid glucoside; trans-12-hydroxyjasmonate 12-O-beta-D-glucoside; trans-tuberonic acid glucoside; tuberonic acid glucoside",
            "KEGG: C08558",
            "MetaCyc: CPD-11510",
            "PlantCyc: CPD-11510"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.71,
        "deltagerr": 1.81,
        "formula": "C18H27O9",
        "id": "cpd05465",
        "inchikey": "JFDNMLUPLXZXGV-RKAGECJXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Tuberonic acid glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.46;1:22:12.21;1:25:14.42;1:26:13.20;1:27:15.03",
        "pkb": "1:8:-7.42;1:16:-4.06;1:18:-4.93;1:22:-3.95;1:25:-3.68;1:26:-3.65;1:27:-2.98",
        "smiles": "O=C([O-])C[C@H]1CCC(=O)[C@@H]1C/C=C\\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Musca-aurin-I",
        "abstract_compound": null,
        "aliases": [
            "Name: Musca-aurin-I; Muscaaurin I",
            "KEGG: C08559"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -183.04,
        "deltagerr": 4.44,
        "formula": "C14H10N3O8",
        "id": "cpd05466",
        "inchikey": "AVQHQGYBRFPNMT-JOPLDPTKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Musca-aurin-I",
        "notes": [
            "GC"
        ],
        "pka": "1:10:1.48;1:12:6.36;1:22:3.71;1:24:4.61",
        "pkb": "1:3:-9.09;1:5:5.13;1:7:-2.36",
        "smiles": "O=C([O-])C1=C/C(=C/C=N\\[C@H](C(=O)[O-])c2cc([O-])no2)C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Musca-aurin-II",
        "abstract_compound": null,
        "aliases": [
            "Name: Musca-aurin-II; Muscaaurin II",
            "KEGG: C08560"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -267.8,
        "deltagerr": 4.44,
        "formula": "C18H14N2O10",
        "id": "cpd05467",
        "inchikey": "XWXLDVGDOHFZSG-XLBCKWNQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Musca-aurin-II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:2.97;1:16:1.47;1:27:3.79;1:29:5.16",
        "pkb": "1:10:8.29;1:24:-3.26",
        "smiles": "O=C([O-])C1=C/C(=C/C=[NH+]\\[C@@H](Cc2cc(C(=O)[O-])oc(=O)c2)C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tuliposide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Tuliposide A",
            "KEGG: C08561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.31,
        "deltagerr": 0.67,
        "formula": "C11H18O8",
        "id": "cpd05468",
        "inchikey": "SQRUWMQAWMLKPR-DZEUPHNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Tuliposide A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.20;1:11:14.40;1:14:13.19;1:15:14.99;1:19:15.96",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:13:-6.96;1:14:-3.65;1:15:-2.98;1:19:-2.40",
        "smiles": "C=C(CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Musca-aurin VII",
        "abstract_compound": null,
        "aliases": [
            "Name: Musca-aurin VII; Musca-aurin-VII; Muscaaurin VII",
            "KEGG: C08562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.21,
        "deltagerr": 1.61,
        "formula": "C15H16N4O6",
        "id": "cpd05469",
        "inchikey": "OROLDOQHKPWCGQ-JQWIXIFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Musca-aurin VII",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.80;1:14:5.25;1:25:2.12",
        "pkb": "1:8:1.20;1:19:-7.02;1:23:9.11",
        "smiles": "[NH3+][C@@H](CC1=C/[N+](=C\\C=C2\\C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C2)C=N1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Muscapurpurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Muscapurpurin",
            "KEGG: C08563"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -255.84,
        "deltagerr": 3.55,
        "formula": "C18H12N2O10",
        "id": "cpd05470",
        "inchikey": "KAUZSNIDLZSFSR-QWRGUYRKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Muscapurpurin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.59;1:14:2.56;1:22:3.17;1:27:3.81;1:29:5.08",
        "pkb": "1:24:1.24",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3c(cc(C(=O)[O-])oc3=O)C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Portulacaxanthin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Portulacaxanthin I",
            "KEGG: C08564"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.58,
        "deltagerr": 2.46,
        "formula": "C14H15N2O7",
        "id": "cpd05471",
        "inchikey": "GVARXLMKUDMZFN-MIMYLULJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Portulacaxanthin I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.96;1:12:13.79;1:20:3.89;1:22:5.26",
        "pkb": "1:12:-3.34;1:17:1.26",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/C[C@H](O)C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Portulacaxanthin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Portulacaxanthin II; portulacaxanthin II; tyrosine-betaxanthin",
            "AraCyc: CPD-8670",
            "CornCyc: CPD-8670",
            "KEGG: C08565",
            "MetaCyc: CPD-8670",
            "PlantCyc: CPD-8670"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -153.98,
        "deltagerr": 4.13,
        "formula": "C18H17N2O7",
        "id": "cpd05472",
        "inchikey": "MBFJCQLVRQZZOV-MRHCINOSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Portulacaxanthin II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.70;1:14:5.12;1:20:1.64;1:27:9.54",
        "pkb": "1:8:-3.28;1:11:8.39;1:27:-5.96",
        "smiles": "O=C([O-])C1=C/C(=C/C=[NH+]\\[C@@H](Cc2ccc(O)cc2)C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Portulacaxanthin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Portulacaxanthin III",
            "KEGG: C08566"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -151.18,
        "deltagerr": 4.03,
        "formula": "C11H11N2O6",
        "id": "cpd05473",
        "inchikey": "ZZZQMKRQWYRKFG-HVXFQPPXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Portulacaxanthin III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.77;1:12:2.17;1:18:1.39",
        "pkb": "1:2:-3.36;1:15:9.04",
        "smiles": "O=C([O-])C/[NH+]=C\\C=C1\\C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prebetanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Prebetanin",
            "KEGG: C08567"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -466.06,
        "deltagerr": 3.58,
        "formula": "C24H24N2O16S",
        "id": "cpd05474",
        "inchikey": "OZXPZOHWSFDUDY-RYGANQNKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "Prebetanin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.81;1:13:8.45;1:14:2.40;1:30:12.27;1:31:3.43;1:33:4.81;1:37:13.90;1:43:-2.33",
        "pkb": "1:13:-5.27;1:30:-3.95;1:37:-3.68",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vulgaxanthin-I",
        "abstract_compound": null,
        "aliases": [
            "Name: Vulgaxanthin-I",
            "KEGG: C08568"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -185.14,
        "deltagerr": 4.07,
        "formula": "C14H16N3O7",
        "id": "cpd05475",
        "inchikey": "PDBJJFJKNSKTSW-IRFVBRLPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Vulgaxanthin-I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.65;1:14:5.09;1:20:1.65;1:23:16.14",
        "pkb": "1:11:8.59;1:24:-1.59",
        "smiles": "NC(=O)CC[C@H](/[NH+]=C\\C=C1\\C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vulgaxanthin-II",
        "abstract_compound": null,
        "aliases": [
            "Name: Vulgaxanthin-II",
            "KEGG: C08569"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 4.05,
        "formula": "C14H14N2O8",
        "id": "cpd05476",
        "inchikey": "POYIZOSTYKKRNT-OILNYAPZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Vulgaxanthin-II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.54;1:14:5.15;1:20:1.55;1:23:4.22",
        "pkb": "1:8:-3.30;1:11:8.58",
        "smiles": "O=C([O-])CC[C@H](/[NH+]=C\\C=C1\\C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tuliposide B",
        "abstract_compound": null,
        "aliases": [
            "Name: Tuliposide B",
            "KEGG: C08570"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 0.67,
        "formula": "C11H18O9",
        "id": "cpd05477",
        "inchikey": "KVRQQFBSAHPTAB-FUYPYFFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 294.0,
        "name": "Tuliposide B",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.18;1:11:14.43;1:14:13.05;1:15:14.96;1:19:13.64;1:20:15.67",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:13:-7.04;1:14:-3.65;1:15:-2.98;1:19:-3.43;1:20:-2.97",
        "smiles": "C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Undecalactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(3H)-Furanone, 5-heptyldihydro-; gamma-Undecalactone",
            "KEGG: C08571"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.1,
        "formula": "C11H20O2",
        "id": "cpd05478",
        "inchikey": "PHXATPHONSXBIL-JTQLQIEISA-N",
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        "is_core": 1,
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        "mass": 184.0,
        "name": "gamma-Undecalactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.04",
        "smiles": "CCCCCCC[C@H]1CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uvaricin",
        "abstract_compound": null,
        "aliases": [
            "Name: Uvaricin",
            "KEGG: C08572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 501.06,
        "deltagerr": 3.48,
        "formula": "C39H68O7",
        "id": "cpd05479",
        "inchikey": "JQOYPOSGHDJFLI-AVNCTIOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "Uvaricin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.29;1:42:13.47",
        "pkb": "1:3:-4.54;1:5:-3.90;1:16:-3.15;1:41:-6.64;1:46:-7.26",
        "smiles": "CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abyssinone VI",
        "abstract_compound": null,
        "aliases": [
            "Name: Abyssinone VI",
            "KEGG: C08573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 231.63,
        "deltagerr": 2.56,
        "formula": "C25H28O4",
        "id": "cpd05480",
        "inchikey": "PEKZTKWPHQWTIM-KPKJPENVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Abyssinone VI",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.40;1:11:7.10;1:19:9.00",
        "pkb": "1:4:-7.44;1:10:-6.63;1:11:-6.92;1:19:-6.46",
        "smiles": "CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apigeninidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Apigeninidin; apigeninidin",
            "KEGG: C08574",
            "MetaCyc: CPD-7096"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10O4",
        "id": "cpd05481",
        "inchikey": "ZKMZBAABQFUXFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Apigeninidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:6.59;1:13:7.73;1:19:8.63",
        "pkb": "1:11:-5.96;1:13:-5.86;1:19:-5.57",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aurantinidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)chromenium; Aurantinidin; aurantinidin",
            "KEGG: C08575",
            "MetaCyc: CPD-15048"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H9O6",
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        "inchikey": "VGONRPRFJVEJKB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 284.0,
        "name": "Aurantinidin",
        "notes": [
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            "EQ"
        ],
        "pka": "1:8:10.84;1:12:5.55;1:13:8.59;1:15:9.29;1:21:6.70",
        "pkb": "1:8:-6.34;1:12:-7.06;1:13:-6.40;1:15:-6.25;1:21:-5.58",
        "smiles": "[O-]c1cc2c(O)c([O-])c(O)cc2[o+]c1-c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aureusidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aureusidin; aureusidin",
            "KEGG: C08576",
            "MetaCyc: CPD-2982",
            "PlantCyc: CPD-2982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.57,
        "deltagerr": 3.22,
        "formula": "C15H10O6",
        "id": "cpd05483",
        "inchikey": "WBEFUVAYFSOUEA-PQMHYQBVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Aureusidin",
        "notes": [
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            "EQU"
        ],
        "pka": "1:10:8.71;1:11:7.67;1:20:12.37;1:21:9.37",
        "pkb": "1:9:-5.47;1:10:-5.19;1:11:-6.40;1:12:-9.16;1:20:-6.31;1:21:-6.70",
        "smiles": "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bracteatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bracteatin; bracteatin",
            "KEGG: C08577",
            "MetaCyc: CPD-3001",
            "PlantCyc: CPD-3001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -157.85,
        "deltagerr": 3.71,
        "formula": "C15H10O7",
        "id": "cpd05484",
        "inchikey": "ACAAVKGSTVOIQB-BASWHVEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Bracteatin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:12:8.40;1:13:9.28;1:20:11.36;1:21:14.05;1:22:7.62",
        "pkb": "1:9:-5.48;1:11:-9.16;1:12:-6.40;1:13:-5.19;1:20:-6.01;1:21:-7.01;1:22:-6.01",
        "smiles": "O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butein",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4',3,4-tetrahydroxychalcone; Butein; butein",
            "AraGEM: S_Butein_c",
            "KEGG: C08578",
            "MetaCyc: BUTEIN",
            "PlantCyc: BUTEIN",
            "iRS1563: M_C08578_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.25,
        "deltagerr": 2.15,
        "formula": "C15H12O5",
        "id": "cpd05485",
        "inchikey": "AYMYWHCQALZEGT-ORCRQEGFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Butein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.11;1:10:8.56;1:19:9.19;1:20:12.46",
        "pkb": "1:6:-6.92;1:7:-7.44;1:10:-6.63;1:19:-6.68;1:20:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antheraxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Antheraxanthin; antheraxanthin",
            "AraCyc: CPD1F-131",
            "BiGG: anxan",
            "BrachyCyc: CPD1F-131",
            "KEGG: C08579",
            "MetaCyc: CPD1F-131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.28,
        "deltagerr": 8.47,
        "formula": "C40H56O3",
        "id": "cpd05486",
        "inchikey": "OFNSUWBAQRCHAV-OYQUVCAXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Antheraxanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.14;1:43:18.91",
        "pkb": "1:3:-4.28;1:14:-2.74;1:43:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Astaxanthin",
            "AlgaGEM: S_Astaxanthin_c",
            "AraGEM: S_Astaxanthin_c",
            "KEGG: C08580",
            "iRS1563: M_C08580_c",
            "iRS1597: C08580_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 578.5,
        "deltagerr": 5.13,
        "formula": "C40H52O4",
        "id": "cpd05487",
        "inchikey": "MQZIGYBFDRPAKN-UWFIBFSHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Astaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.07;1:44:13.67",
        "pkb": "1:12:-5.19;1:14:-3.51;1:43:-5.79;1:44:-3.51",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azafrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azafrin",
            "KEGG: C08581"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 365.84,
        "deltagerr": 3.45,
        "formula": "C27H37O4",
        "id": "cpd05488",
        "inchikey": "NYWCITDWPAZNBU-DYISAODMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "Azafrin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.93;1:11:14.63;1:30:4.50",
        "pkb": "1:5:-3.68;1:11:-3.32",
        "smiles": "CC(/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\\C=C\\C=C(C)\\C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bixin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bixin; Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate; bixin",
            "CornCyc: CPD-7972",
            "KEGG: C08582",
            "MetaCyc: CPD-7972",
            "PlantCyc: CPD-7972",
            "SoyCyc: CPD-7972"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 325.14,
        "deltagerr": 3.34,
        "formula": "C25H29O4",
        "id": "cpd05489",
        "inchikey": "RAFGELQLHMBRHD-IFNPSABLSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Bixin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:4.77",
        "pkb": "1:10:-6.80",
        "smiles": "COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Canthaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Canthaxanthin; beta,beta-carotene-4,4'-dione; canthaxanthin",
            "AlgaGEM: S_Canthaxanthin_c",
            "ChlamyCyc: CPD-7851",
            "KEGG: C08583",
            "MetaCyc: CPD-7851",
            "PlantCyc: CPD-7851"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 659.47,
        "deltagerr": 5.27,
        "formula": "C40H52O2",
        "id": "cpd05490",
        "inchikey": "FDSDTBUPSURDBL-DKLMTRRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "Canthaxanthin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.45;1:42:-5.05",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsanthin; capsanthin",
            "KEGG: C08584",
            "MetaCyc: CAPSANTHIN",
            "PlantCyc: CAPSANTHIN",
            "PoplarCyc: CAPSANTHIN",
            "SoyCyc: CAPSANTHIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 663.69,
        "deltagerr": 5.31,
        "formula": "C40H56O3",
        "id": "cpd05491",
        "inchikey": "VYIRVAXUEZSDNC-RDJLEWNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Capsanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.21;1:43:18.91",
        "pkb": "1:11:-4.91;1:12:-2.71;1:43:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsorubin",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsorubin; capsorubin",
            "KEGG: C08585",
            "MetaCyc: CAPSORUBIN",
            "PlantCyc: CAPSORUBIN",
            "PoplarCyc: CAPSORUBIN",
            "SoyCyc: CAPSORUBIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 636.84,
        "deltagerr": 5.87,
        "formula": "C40H56O4",
        "id": "cpd05492",
        "inchikey": "GVOIABOMXKDDGU-YUURSNASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "Capsorubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.91;1:44:15.51",
        "pkb": "1:11:-4.61;1:12:-2.71;1:36:-5.21;1:44:-2.71",
        "smiles": "CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-Carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-Carotene; delta-carotene; epsilon,psi-carotene",
            "AraCyc: CPD1F-115",
            "BiGG: dcaro",
            "ChlamyCyc: CPD1F-115",
            "KEGG: C08586",
            "MetaCyc: CPD1F-115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 264.57,
        "deltagerr": 6.12,
        "formula": "C40H56",
        "id": "cpd05493",
        "inchikey": "WGIYGODPCLMGQH-GOXCNPTKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "delta-Carotene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Carotene 5,6-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Epoxy-beta,beta-carotene; beta-Carotene 5,6-epoxide",
            "KEGG: C08587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 188.96,
        "deltagerr": 8.53,
        "formula": "C40H56O",
        "id": "cpd05494",
        "inchikey": "RVCRIPILOFSMFG-WWSVUWEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "beta-Carotene 5,6-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.28",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crocetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,8'-Diapocarotene-8,8'-dioic acid; 8,8'-diapocarotene-8,8'-dioic acid; Crocetin; crocetin",
            "CornCyc: CPD-8662",
            "KEGG: C08588",
            "MetaCyc: CPD-8662",
            "PlantCyc: CPD-8662",
            "RiceCyc: CPD-8662"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 206.35,
        "deltagerr": 2.62,
        "formula": "C20H22O4",
        "id": "cpd05495",
        "inchikey": "PANKHBYNKQNAHN-MQQNZMFNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Crocetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.41;1:24:5.01",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Crocin; Saffron; crocetin digentiobiosyl ester; crocin",
            "KEGG: C08589",
            "MetaCyc: CPD-8666",
            "PlantCyc: CPD-8666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.54,
        "deltagerr": 3.57,
        "formula": "C44H64O24",
        "id": "cpd05496",
        "inchikey": "SEBIKDIMAPSUBY-RTJKDTQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 976.0,
        "name": "Crocin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.38;1:13:11.67;1:21:12.09;1:26:14.51;1:52:12.79;1:55:14.09;1:63:12.42;1:66:13.75",
        "pkb": "1:12:-3.68;1:13:-3.96;1:21:-3.95;1:26:-3.68;1:52:-3.96;1:55:-3.68;1:63:-3.95;1:66:-3.68",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zeinoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,6'R)-beta,epsilon-Caroten-3-ol; (3R,6'R)-beta,epsilon-caroten-3-ol; 3-Hydroxy-alpha-carotene; 3-hydroxy-alpha-carotene; Zeinoxanthin; beta,epsilon-carotene-3-ol; zeinoxanthin",
            "AraCyc: CPD-5661",
            "BiGG: crpxan; zxan",
            "ChlamyCyc: CPD-5661",
            "KEGG: C08590",
            "MetaCyc: CPD-5661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 737.17,
        "deltagerr": 5.2,
        "formula": "C40H56O",
        "id": "cpd05497",
        "inchikey": "NBZANZVJRKXVBH-NHWXEJKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Zeinoxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.91",
        "pkb": "1:13:-1.09",
        "smiles": "CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cryptoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta,beta-carotene-3-ol; beta-Cryptoxanthin; beta-cryptoxanthin",
            "AraCyc: CPD-7409",
            "BiGG: bcryptox",
            "ChlamyCyc: CPD-7409",
            "KEGG: C08591",
            "MetaCyc: CPD-7409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 731.03,
        "deltagerr": 5.25,
        "formula": "C40H56O",
        "id": "cpd05498",
        "inchikey": "DMASLKHVQRHNES-FKKUPVFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "beta-Cryptoxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.91",
        "pkb": "1:13:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echinenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Echinenone; echinenone",
            "BiGG: echin",
            "ChlamyCyc: CPD-7850",
            "KEGG: C08592",
            "MetaCyc: CPD-7850",
            "PlantCyc: CPD-7850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 715.49,
        "deltagerr": 5.29,
        "formula": "C40H54O",
        "id": "cpd05499",
        "inchikey": "QXNWZXMBUKUYMD-QQGJMDNJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "Echinenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.75",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eschscholtzxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eschscholtzxanthin",
            "KEGG: C08593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 681.43,
        "deltagerr": 5.2,
        "formula": "C40H54O2",
        "id": "cpd05500",
        "inchikey": "DHHWDJUUTBWANN-WUEUEEBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "Eschscholtzxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.23;1:42:18.23",
        "pkb": "1:13:-1.08;1:42:-1.69",
        "smiles": "CC1=C[C@@H](O)CC(C)(C)/C1=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C1\\C(C)=C[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavoxanthin",
            "KEGG: C08594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.23,
        "deltagerr": 5.83,
        "formula": "C40H56O3",
        "id": "cpd05501",
        "inchikey": "JRHJXXLCNATYLS-NGZWBNMCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Flavoxanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.13;1:43:18.22",
        "pkb": "1:3:-4.27;1:14:-2.74;1:43:-1.39",
        "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capensinidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Capensinidin",
            "KEGG: C08595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H16O7",
        "id": "cpd05502",
        "inchikey": "GYLVPQXQQPMCKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Capensinidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.06;1:15:7.02;1:23:8.15",
        "pkb": "1:8:-4.92;1:13:-6.41;1:15:-5.92;1:21:-4.43;1:22:-5.40;1:23:-5.52",
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc(OC)c3cc2[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fucoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fucoxanthin",
            "KEGG: C08596"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H58O6",
        "id": "cpd05503",
        "inchikey": "SJWWTRQNNRNTPU-ABBNZJFMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 658.0,
        "name": "Fucoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.77;1:15:15.18;1:43:14.04",
        "pkb": "1:3:-4.12;1:14:-4.82;1:15:-2.74;1:43:-3.20;1:48:-7.01",
        "smiles": "CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Helenien",
        "abstract_compound": null,
        "aliases": [
            "Name: Helenien; Xantofyl palmitate",
            "KEGG: C08597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1263.53,
        "deltagerr": 6.88,
        "formula": "C72H116O4",
        "id": "cpd05504",
        "inchikey": "YHGJHDJZIOYZIR-URPSFYETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1044.0,
        "name": "Helenien",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-7.35;1:62:-6.75",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=C[C@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carthamone",
        "abstract_compound": null,
        "aliases": [
            "Name: Carthamone",
            "KEGG: C08598"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.22,
        "deltagerr": 2.87,
        "formula": "C21H19O11",
        "id": "cpd05505",
        "inchikey": "SBAFZBVZGFUKPK-MVAXXSNXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Carthamone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:4.66;1:19:12.20;1:22:14.42;1:23:13.20;1:24:15.03;1:32:8.64",
        "pkb": "1:5:-5.30;1:14:-4.33;1:16:-5.69;1:19:-3.95;1:22:-3.68;1:23:-3.65;1:24:-2.98;1:32:-6.75",
        "smiles": "O=C1C=C([O-])C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1C(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactucaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lactucaxanthin; epsilon,epsilon-carotene-3,3'-diol; lactucaxanthin",
            "AraCyc: CPD-7416",
            "CornCyc: CPD-7416",
            "KEGG: C08599",
            "MetaCyc: CPD-7416",
            "PlantCyc: CPD-7416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 702.83,
        "deltagerr": 5.3,
        "formula": "C40H56O2",
        "id": "cpd05506",
        "inchikey": "BIPAHAFBQLWRMC-SUOWZELTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Lactucaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.22;1:42:18.22",
        "pkb": "1:13:-1.09;1:42:-1.69",
        "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Silandrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Silandrin",
            "KEGG: C08600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.18,
        "deltagerr": 3.9,
        "formula": "C25H22O9",
        "id": "cpd05507",
        "inchikey": "CRPGUMMYQABYES-DNVKUUNQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Silandrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.95;1:12:9.37;1:13:7.86;1:25:14.54;1:33:10.05",
        "pkb": "1:3:-4.93;1:12:-5.06;1:13:-6.38;1:20:-5.41;1:25:-2.99;1:32:-4.45;1:33:-5.10",
        "smiles": "COc1cc([C@H]2Oc3ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3O[C@@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lutein",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,3'R)-dihydroxy-alpha-carotene; (3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol; Lutein; Xanthophyll; lutein",
            "AraCyc: CPD1F-119",
            "BiGG: lut",
            "ChlamyCyc: CPD1F-119",
            "KEGG: C08601",
            "MetaCyc: CPD1F-119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 696.69,
        "deltagerr": 5.14,
        "formula": "C40H56O2",
        "id": "cpd05508",
        "inchikey": "KBPHJBAIARWVSC-RGZFRNHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Lutein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.22;1:42:18.91",
        "pkb": "1:13:-1.57;1:42:-0.91",
        "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lutein 5,6-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Lutein 5,6-epoxide",
            "KEGG: C08602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.52,
        "deltagerr": 8.27,
        "formula": "C40H56O3",
        "id": "cpd05509",
        "inchikey": "DYUUPIKEWLHQGQ-FJOIUHRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Lutein 5,6-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.14;1:43:18.22",
        "pkb": "1:3:-4.28;1:14:-2.74;1:43:-1.39",
        "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycoxanthin",
            "KEGG: C08603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 803.19,
        "deltagerr": 5.36,
        "formula": "C40H56O",
        "id": "cpd05510",
        "inchikey": "IFTRFNLCKUZSNG-SFEKFZNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Lycoxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:16.64",
        "pkb": "1:24:-2.08",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysanthemin; Cyanidin 3-O-beta-D-glucoside; Cyanidin 3-O-glucoside; cyanidin 3-O-beta-D-glucopyranoside; cyanidin-3-O-beta-D-glucoside; cyanidin-3-O-glucoside; kuromanin",
            "AraCyc: CPD1F-766",
            "BrachyCyc: CPD1F-766",
            "CornCyc: CPD1F-766",
            "KEGG: C08604",
            "MetaCyc: CPD-20482; CPD1F-766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20O11",
        "id": "cpd05511",
        "inchikey": "RKWHWFONKJEUEF-GQUPQBGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Cyanidin 3-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.52;1:23:12.29;1:25:6.39;1:26:8.14;1:27:7.46;1:30:14.42;1:31:13.21;1:32:15.03",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Citroxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Citroxanthin; Mutatochrome",
            "KEGG: C08605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 187.67,
        "deltagerr": 6.14,
        "formula": "C40H56O",
        "id": "cpd05512",
        "inchikey": "GFPJSSAOISEBQL-FZKBJVJCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Citroxanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:34:-4.27",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)C2C=C3C(C)(C)CCCC3(C)O2)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoxanthin; all-trans-Neoxanthin",
            "BiGG: neoxan",
            "JP_Creinhardtii_MSB: M_neoxan_u",
            "KEGG: C08606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H56O4",
        "id": "cpd05513",
        "inchikey": "PGYAYSRVSAJXTE-CLONMANBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "Neoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.93;1:38:15.51;1:39:14.01",
        "pkb": "1:3:-4.28;1:12:-2.74;1:38:-2.74;1:39:-3.20",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Neurosporaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neurosporaxanthin; all-trans-Neurosporaxanthin; all-trans-neurosporaxanthin; beta-apo-4'-carotenoic acid; neurosporaxanthin",
            "KEGG: C08607",
            "MaizeCyc: CPD-12930",
            "MetaCyc: CPD-12930",
            "SoyCyc: CPD-12930"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 592.47,
        "deltagerr": 4.44,
        "formula": "C35H45O2",
        "id": "cpd05514",
        "inchikey": "UGJYMKZYSUMAKJ-ZGMBEONKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "Neurosporaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:4.71",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)[O-])C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norbixin",
        "abstract_compound": null,
        "aliases": [
            "Name: Norbixin; norbixin; trans-norbixin",
            "AraCyc: CPD-7971",
            "CornCyc: CPD-7971",
            "KEGG: C08608",
            "MetaCyc: CPD-7971",
            "PlantCyc: CPD-7971"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 289.01,
        "deltagerr": 3.19,
        "formula": "C24H26O4",
        "id": "cpd05515",
        "inchikey": "ZVKOASAVGLETCT-UOGKPENDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Norbixin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.47;1:27:5.07",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Physalien",
        "abstract_compound": null,
        "aliases": [
            "Name: Physalien; Zeaxanthin dipalmitate",
            "KEGG: C08609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1257.39,
        "deltagerr": 6.89,
        "formula": "C72H116O4",
        "id": "cpd05516",
        "inchikey": "XACHQDDXHDTRLX-XLVVAOPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1044.0,
        "name": "Physalien",
        "notes": [
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        "pka": "",
        "pkb": "1:19:-6.74;1:62:-7.34",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodoxanthin",
            "KEGG: C08610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 650.36,
        "deltagerr": 5.31,
        "formula": "C40H50O2",
        "id": "cpd05517",
        "inchikey": "VWXMLZQUDPCJPL-ZDHAIZATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "Rhodoxanthin",
        "notes": [
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-4.36;1:42:-4.97",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Rubixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rubixanthin",
            "KEGG: C08611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 765.57,
        "deltagerr": 4.99,
        "formula": "C40H56O",
        "id": "cpd05518",
        "inchikey": "ABTRFGSPYXCGMR-AXXBKCDFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Rubixanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.91",
        "pkb": "1:13:-1.09",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside); Cyanidin 3-O-(6-O-beta-D-glucosyl-2-O-beta-D-xylosyl-beta-D-galactoside)",
            "KEGG: C08612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "RAHCBDLMLRVOBZ-KMLVFDMGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.46;1:25:6.39;1:26:8.14;1:27:7.46;1:30:13.10;1:37:12.08;1:47:12.54;1:50:13.97",
        "pkb": "1:19:-6.34;1:25:-5.97;1:26:-6.39;1:27:-5.87;1:30:-3.69;1:37:-3.95;1:47:-3.95;1:50:-3.68",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Torulene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4'-didehydro-beta,psi-carotene; Torulene; torulene",
            "AraCyc: CPD-7953",
            "CornCyc: CPD-7953",
            "KEGG: C08613",
            "MetaCyc: CPD-7953",
            "PoplarCyc: CPD-7953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 805.07,
        "deltagerr": 5.26,
        "formula": "C40H54",
        "id": "cpd05520",
        "inchikey": "AIBOHNYYKWYQMM-MXBSLTGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "Torulene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Violaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-diol; Violaxanthin; all-trans-Violaxanthin; violaxanthin",
            "AraCyc: CPD1F-133",
            "BiGG: vioxan",
            "BrachyCyc: CPD1F-133",
            "KEGG: C08614",
            "MetaCyc: CPD1F-133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.72,
        "deltagerr": 13.72,
        "formula": "C40H56O4",
        "id": "cpd05521",
        "inchikey": "SZCBXWMUOPQSOX-WVJDLNGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "Violaxanthin",
        "notes": [
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            "EQ"
        ],
        "pka": "1:14:14.84;1:44:15.44",
        "pkb": "1:3:-3.98;1:14:-2.74;1:36:-4.58;1:44:-2.74",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta)-urs-12-en-3-ol; 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol; 5alpha-urs-12-en-3beta-ol; alpha-Amyrenol; alpha-Amyrin; alpha-amyrenol; alpha-amyrin; alpha-amyrine; viminalol",
            "AraCyc: CPD-8250",
            "CornCyc: CPD-8250",
            "KEGG: C08615",
            "MetaCyc: CPD-8250",
            "PlantCyc: CPD-8250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.99,
        "deltagerr": 12.63,
        "formula": "C30H50O",
        "id": "cpd05522",
        "inchikey": "FSLPMRQHCOLESF-SFMCKYFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "alpha-Amyrin",
        "notes": [
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        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.84",
        "smiles": "C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Amyrenol; beta-Amyrin; beta-amyrenol; beta-amyrin",
            "AraCyc: CPD-6948",
            "CornCyc: CPD-6948",
            "KEGG: C08616",
            "MetaCyc: CPD-6948",
            "PlantCyc: CPD-6948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.32,
        "deltagerr": 12.68,
        "formula": "C30H50O",
        "id": "cpd05523",
        "inchikey": "JFSHUTJDVKUMTJ-QHPUVITPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "beta-Amyrin",
        "notes": [
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        "pka": "1:31:19.49",
        "pkb": "1:31:-0.84",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asiatic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Asiatic acid",
            "KEGG: C08617"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.51,
        "deltagerr": 12.6,
        "formula": "C30H47O5",
        "id": "cpd05524",
        "inchikey": "JXSVIVRDWWRQRT-UYDOISQJSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 487.0,
        "name": "Asiatic acid",
        "notes": [
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        "pka": "1:29:14.83;1:31:4.74;1:34:13.55;1:35:15.44",
        "pkb": "1:29:-3.16;1:34:-3.37;1:35:-2.79",
        "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Betulin; betulin; betuline; betulinol; betulol; trochol",
            "KEGG: C08618",
            "MetaCyc: CPD-14491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.22,
        "deltagerr": 12.8,
        "formula": "C30H50O2",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Betulin",
        "notes": [
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        "pka": "1:12:18.85;1:26:19.49",
        "pkb": "1:12:-1.30;1:26:-0.65",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Betulinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxy-20(29)-lupaene-28-oic acid; Betulinic acid; betulinate; betulinic acid; mairin",
            "KEGG: C08619",
            "MetaCyc: CPD-14493"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.44,
        "deltagerr": 12.8,
        "formula": "C30H47O3",
        "id": "cpd05526",
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        "linked_compound": null,
        "mass": 455.0,
        "name": "Betulinic acid",
        "notes": [
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        "pka": "1:9:4.75;1:27:19.49",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-rutinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: CYANIDIN-3-O-D-RHAMNOSYL-(1,6)-D-GLUCOSIDE; Cyanidin 3-O-rhamnosylglucoside; Cyanidin 3-O-rutinoside; cyanidin 3-O-rhamnosylglucoside; cyanidin-3-O-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside; cyanidin-3-O-rutinoside",
            "KEGG: C08620",
            "MetaCyc: CPD-15001; CYANIDIN-3-O-RHAMNOSYLGLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd05527",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Cyanidin 3-O-rutinoside",
        "notes": [
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        "pka": "1:19:11.46;1:22:6.39;1:25:12.09;1:26:8.14;1:27:7.46;1:30:13.63;1:37:12.60;1:40:14.21",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Dammarenediol-I",
        "abstract_compound": null,
        "aliases": [
            "Name: Dammarenediol-I",
            "KEGG: C08621"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 9.67,
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        "id": "cpd05528",
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        "mass": 444.0,
        "name": "Dammarenediol-I",
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            "KEGG: C08624"
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        "name": "Euphol",
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            "KEGG: C08625"
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        "name": "Fernene",
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        "abbreviation": "Friedelin",
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            "MetaCyc: CPD-13047"
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        "abbreviation": "Hopane-29-acetate",
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            "KEGG: C08627"
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        "abbreviation": "Lupeol",
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            "Name: Lupeol; clerodol; farganasterol; lupenol; lupeol; monogynol B",
            "AraCyc: CPD-90",
            "CornCyc: CPD-90",
            "KEGG: C08628",
            "MetaCyc: CPD-90",
            "PlantCyc: CPD-90"
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        "abbreviation": "Cyanidin 3,5,3'-tri-O-glucoside",
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        "abbreviation": "3-Acetyllupeol",
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            "Name: 3-Acetyllupeol; Lupeol acetate",
            "KEGG: C08630"
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        "abbreviation": "Messagenin",
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        "abbreviation": "Pristimerin",
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        "abbreviation": "Taccalonolide A",
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        "abbreviation": "Taraxasterol",
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            "KEGG: C08636",
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            "PlantCyc: CPD-6949"
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        "abbreviation": "Taraxerol",
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        "abbreviation": "Delphinidin 3,3',5'-tri-O-glucoside",
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        "name": "Delphinidin 3,3',5'-tri-O-glucoside",
        "notes": [
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            "EQ"
        ],
        "pka": "1:23:6.37;1:26:12.29;1:27:7.88;1:30:7.30;1:33:14.21;1:42:11.82;1:45:12.74;1:48:13.64",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentiodelphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentiodelphin; delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-caffeoylglucoside; gentiodelphin",
            "AraCyc: CPD-7965",
            "CornCyc: CPD-7965",
            "KEGG: C08641",
            "MaizeCyc: CPD-7965",
            "MetaCyc: CPD-7965"
        ],
        "charge": 0,
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        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1111.0,
        "name": "Gentiodelphin",
        "notes": [
            "GC",
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        ],
        "pka": "1:20:8.98;1:26:12.57;1:28:8.23;1:29:6.66;1:75:9.53;1:77:13.04;1:78:11.53;1:79:12.14",
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        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc(-c3[o+]c4cc([O-])cc(O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)c4cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heavenly blue anthocyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Heavenly blue anthocyanin; Peonidin 3-(2-(6-(3-(glucosyl)caffeoyl)glucosyl)-6-(4-(6-(3-(glucosyl)caffeoyl)glucosyl)caffeoyl)glucoside) 5-glucoside",
            "KEGG: C08642"
        ],
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        "deltagerr": 10000000.0,
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        "id": "cpd05549",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1757.0,
        "name": "Heavenly blue anthocyanin",
        "notes": [
            "GC"
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        "pka": "1:31:8.34;1:32:6.66;1:64:9.26;1:70:11.89;1:89:10.18;1:98:12.36;1:111:9.71;1:122:12.84",
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        "smiles": "COc1cc(-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hirsutidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hirsutidin",
            "KEGG: C08643"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Hirsutidin",
        "notes": [
            "GC",
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        ],
        "pka": "1:11:6.92;1:14:6.03;1:23:8.15",
        "pkb": "1:11:-6.02;1:13:-4.91;1:14:-6.41;1:21:-4.42;1:22:-5.40;1:23:-5.52",
        "smiles": "COc1cc(O)c2cc([O-])c(-c3cc(OC)c(O)c(OC)c3)[o+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hispidol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,4' -dihydroxy aurone; Hispidol; hispidol",
            "KEGG: C08644",
            "MetaCyc: CPD-12037",
            "PlantCyc: CPD-12037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.1,
        "deltagerr": 2.31,
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        "id": "cpd05551",
        "inchikey": "KEZLDSPIRVZOKZ-AUWJEWJLSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Hispidol",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:12:7.62;1:19:8.85",
        "pkb": "1:9:-5.46;1:10:-9.00;1:12:-6.70;1:19:-6.37",
        "smiles": "O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxycyanidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxycyanidin",
            "KEGG: C08646"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd05552",
        "inchikey": "PWDAKBACEAGRSH-UHFFFAOYSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 300.0,
        "name": "6-Hydroxycyanidin",
        "notes": [
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        "pka": "1:11:6.66;1:13:10.78;1:14:9.21;1:15:5.54;1:21:11.83;1:22:8.23",
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        "smiles": "[O-]c1cc2c(O)c([O-])c(O)cc2[o+]c1-c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-beta-D-galactoside; Cyanidin 3-O-galactoside; cyanidin 3-O-beta-D-galactose; cyanidin-3-O-beta-D-galactoside",
            "KEGG: C08647",
            "MetaCyc: CPD-14998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20O11",
        "id": "cpd05553",
        "inchikey": "RKWHWFONKJEUEF-WVXKDWSHSA-N",
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        "mass": 447.0,
        "name": "Cyanidin 3-O-galactoside",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobavachalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4,4'-trihydroxy-3'-(3-methyl-2-butenyl)chalcone; Isobavachalcone; corylifolinin; isobavachalcone",
            "KEGG: C08648",
            "MetaCyc: CPD-21396"
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        "charge": -1,
        "comprised_of": null,
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        "formula": "C20H19O4",
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        "mass": 324.0,
        "name": "Isobavachalcone",
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        "pka": "1:6:6.93;1:12:8.44;1:24:9.16",
        "pkb": "1:6:-6.97;1:9:-7.44;1:12:-6.68;1:24:-6.35",
        "smiles": "CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobutrin",
            "KEGG: C08649"
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        "formula": "C27H32O15",
        "id": "cpd05555",
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        "linked_compound": null,
        "mass": 596.0,
        "name": "Isobutrin",
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        "pka": "1:8:7.05;1:17:12.43;1:20:13.49;1:21:15.04;1:31:11.90;1:36:12.99;1:39:9.35;1:40:14.46",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoliquiritigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 42'4'-trihydroxychalcone; 6'-deoxychalcone; Isoliquiritigenin; isoliquiritigenin",
            "AraCyc: CPD-3041",
            "BrachyCyc: CPD-3041",
            "ChlamyCyc: CPD-3041",
            "KEGG: C08650",
            "MetaCyc: CPD-3041"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C15H12O4",
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        "linked_compound": null,
        "mass": 256.0,
        "name": "Isoliquiritigenin",
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        "pka": "1:8:7.11;1:11:8.57;1:19:9.22",
        "pkb": "1:6:-7.44;1:8:-6.92;1:11:-6.63;1:19:-6.35",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leptosidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Leptosidin",
            "KEGG: C08651"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -85.12,
        "deltagerr": 2.99,
        "formula": "C16H12O6",
        "id": "cpd05557",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Leptosidin",
        "notes": [
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        "pka": "1:18:8.93;1:19:12.37;1:20:8.13",
        "pkb": "1:9:-5.64;1:10:-9.06;1:18:-6.70;1:19:-6.31;1:20:-5.84;1:21:-4.86",
        "smiles": "COc1c(O)ccc2c1O/C(=C\\c1ccc(O)c(O)c1)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteolinidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteolinidin; luteolinidin",
            "KEGG: C08652",
            "MetaCyc: CPD-11945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10O5",
        "id": "cpd05558",
        "inchikey": "GDNIGMNXEKGFIP-UHFFFAOYSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 269.0,
        "name": "Luteolinidin",
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        "pka": "1:9:6.58;1:13:7.64;1:19:11.71;1:20:8.30",
        "pkb": "1:9:-5.96;1:13:-5.86;1:19:-6.34;1:20:-6.38",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonylawobanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonylawobanin",
            "KEGG: C08653"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H37O22",
        "id": "cpd05559",
        "inchikey": "LXITVYYZHYMDFB-AWJFVBHYSA-M",
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        "linked_compound": null,
        "mass": 855.0,
        "name": "Malonylawobanin",
        "notes": [
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        "pka": "1:19:10.78;1:20:13.30;1:26:12.04;1:27:7.58;1:28:6.61;1:39:12.58;1:58:3.32;1:61:9.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylbrowniine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylbrowniine; Browniine 14-acetate",
            "KEGG: C08654"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H44NO8",
        "id": "cpd05560",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 509.0,
        "name": "Acetylbrowniine",
        "notes": [
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        "pka": "1:19:12.23;1:27:13.99",
        "pkb": "1:9:9.84;1:13:-5.01;1:17:-4.58;1:19:-4.00;1:24:-4.21;1:27:-3.59;1:33:-3.77;1:35:-7.01",
        "smiles": "CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aconifine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aconifine; Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-",
            "KEGG: C08655"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": "C34H48NO12",
        "id": "cpd05561",
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        "mass": 661.0,
        "name": "Aconifine",
        "notes": [
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        "pka": "1:8:13.87;1:28:12.46;1:29:14.61;1:33:13.12",
        "pkb": "1:8:-3.34;1:12:9.42;1:14:-4.44;1:21:-4.92;1:28:-3.81;1:29:-3.02;1:30:-3.97;1:33:-3.72",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ajaconine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ajaconine",
            "KEGG: C08656"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34NO3",
        "id": "cpd05562",
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        "linked_compound": null,
        "mass": 359.0,
        "name": "Ajaconine",
        "notes": [
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        "pka": "1:22:14.05;1:26:15.60",
        "pkb": "1:10:7.44;1:11:-6.89;1:22:-3.21;1:26:-2.54",
        "smiles": "C=C1[C@H]2CC[C@@]3([C@H]4C[C@H]5[C@@]6(CCC[C@@]5(C)C[NH+](CCO)C6O4)[C@@H]3C2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhwiedelphinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anhwiedelphinine",
            "KEGG: C08657"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 652.0,
        "name": "Anhwiedelphinine",
        "notes": [
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        ],
        "pka": "1:21:11.98;1:26:13.96;1:43:17.06",
        "pkb": "1:11:4.96;1:21:-4.11;1:26:-3.59;1:44:-8.26;1:46:-2.37",
        "smiles": "CO[C@H]1C[C@@]2(O)[C@H]3[C@@H](OC)[C@@H]1C[C@H]3[C@]13C4N=C[C@](COC(=O)c5ccccc5N5C(=O)C[C@H](C)C5=O)(CC[C@@H]1OC)[C@H]3[C@H](OC)[C@@]42O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anopterine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anopterine",
            "KEGG: C08658"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H44NO7",
        "id": "cpd05564",
        "inchikey": "PISLVTVZMHAKFK-CXROCBCRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.0,
        "name": "Anopterine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.03;1:23:14.65;1:24:15.36",
        "pkb": "1:9:9.72;1:12:-3.63;1:23:-3.26;1:24:-2.71;1:31:-6.56;1:33:-7.16",
        "smiles": "C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46C(C2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)[NH+](C)C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inuline",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthranoyllycoctonine; Inuline",
            "KEGG: C08659"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H47N2O8",
        "id": "cpd05565",
        "inchikey": "NNDHDYDFEDRMGH-CAEIVAEBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "Inuline",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.22;1:27:13.99;1:40:19.40",
        "pkb": "1:9:9.70;1:13:-4.15;1:17:-4.97;1:19:-4.00;1:27:-3.58;1:29:-4.52;1:33:-3.71;1:40:2.00",
        "smiles": "CC[NH+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atisine",
        "abstract_compound": null,
        "aliases": [
            "Name: Atisine",
            "KEGG: C08660"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34NO2",
        "id": "cpd05566",
        "inchikey": "KWVIBDAKHDJCNY-LHCLZMBSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Atisine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:19.71",
        "pkb": "1:10:7.72;1:11:-8.91;1:23:-0.81",
        "smiles": "C=C1[C@H]2CC[C@@]3(CC[C@H]4[C@@]5(CCC[C@@]4(C)C[NH+]4CCOC45)[C@@H]3C2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Avadharidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl- 1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-; Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-; Avadharidine",
            "KEGG: C08661"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H52N3O10",
        "id": "cpd05567",
        "inchikey": "ZBALYAJAWGGUCX-OVHFASGNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 685.0,
        "name": "Avadharidine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.12;1:27:14.01;1:39:12.89;1:48:15.44",
        "pkb": "1:9:9.67;1:13:-4.64;1:19:-4.00;1:27:-3.58;1:33:-4.00;1:49:-1.96",
        "smiles": "CC[NH+]1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(N)=O)CC[C@H](OC)[C@]34C1[C@](O)([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Barbinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1- pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-; Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-; Barbinine",
            "KEGG: C08662"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H47N2O10",
        "id": "cpd05568",
        "inchikey": "VBFGMIUWGBSAGV-UCFHPTPSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "Barbinine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.81;1:19:12.19;1:27:13.90;1:44:17.06",
        "pkb": "1:9:9.52;1:19:-4.01;1:27:-3.63;1:45:-8.22;1:47:-2.34",
        "smiles": "CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beiwutine",
        "abstract_compound": null,
        "aliases": [
            "Name: Beiwutine",
            "KEGG: C08663"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H46NO12",
        "id": "cpd05569",
        "inchikey": "GPTAWZLFSGYZGC-JDMPSTDXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 633.0,
        "name": "Beiwutine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.87;1:28:12.46;1:29:14.61;1:31:13.12",
        "pkb": "1:8:-3.34;1:12:9.25;1:14:-4.44;1:21:-4.92;1:28:-3.81;1:29:-3.02;1:30:-3.97;1:31:-3.72",
        "smiles": "COC[C@]12C[NH+](C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bikhaconitine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bikhaconitine",
            "KEGG: C08664"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H52NO11",
        "id": "cpd05570",
        "inchikey": "CYIFGHJXUWZGSW-GRXCUHEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "Bikhaconitine",
        "notes": [
            "GC"
        ],
        "pka": "1:27:12.86",
        "pkb": "1:9:10.38;1:13:-4.42;1:21:-4.71;1:27:-3.73;1:29:-4.12;1:33:-3.71;1:45:-5.50;1:46:-5.03",
        "smiles": "CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Browniine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-; Browniine",
            "KEGG: C08665"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H42NO7",
        "id": "cpd05571",
        "inchikey": "MODXUQZMEBLSJD-YAEAOFIFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "Browniine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.23;1:27:13.88;1:29:14.72",
        "pkb": "1:9:9.84;1:13:-4.58;1:17:-5.01;1:19:-4.00;1:24:-3.77;1:27:-3.58;1:29:-3.01;1:32:-4.21",
        "smiles": "CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cammaconine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cammaconine; Columbiananine",
            "KEGG: C08666"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H38NO5",
        "id": "cpd05572",
        "inchikey": "WCEASIFXIDFWHE-JPAZAREGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Cammaconine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.24;1:24:13.94;1:26:14.62",
        "pkb": "1:9:9.84;1:13:-4.65;1:22:-2.77;1:24:-3.18;1:26:-3.01;1:28:-4.01",
        "smiles": "CC[NH+]1C[C@]2(CO)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cardiopetalidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cardiopetalidine",
            "KEGG: C08667"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H34NO4",
        "id": "cpd05573",
        "inchikey": "AIQHURFKXYCRCF-DFKOQAFRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Cardiopetalidine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.56;1:15:12.91;1:23:14.03;1:25:15.07",
        "pkb": "1:7:9.62;1:13:-2.96;1:15:-3.62;1:23:-3.51;1:25:-2.98",
        "smiles": "CC[NH+]1C[C@]2(C)CC[C@H](O)[C@]34C1[C@](O)(C[C@@H]32)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cashmiradelphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cashmiradelphine; Septentriodine",
            "KEGG: C08668"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H53N2O11",
        "id": "cpd05574",
        "inchikey": "SVMCGAKQNRLCHV-RIBDQKFBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 700.0,
        "name": "Cashmiradelphine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.12;1:27:14.02;1:39:12.89",
        "pkb": "1:9:9.67;1:13:-4.77;1:19:-4.00;1:27:-3.58;1:29:-4.28;1:33:-3.78",
        "smiles": "CC[NH+]1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cassaidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cassaidine",
            "KEGG: C08669"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -76.61,
        "deltagerr": 4.85,
        "formula": "C24H42NO4",
        "id": "cpd05575",
        "inchikey": "JKPVSFQJGXEMSU-CHEGSHICSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Cassaidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:19.49",
        "pkb": "1:17:-1.03;1:18:-0.39;1:24:-7.07;1:27:8.42",
        "smiles": "C[C@H]1/C(=C/C(=O)OCC[NH+](C)C)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cassaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cassaine",
            "KEGG: C08670"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -70.05,
        "deltagerr": 4.83,
        "formula": "C24H40NO4",
        "id": "cpd05576",
        "inchikey": "GMHWATCMBXIANN-IOJUAHGHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Cassaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:19.55",
        "pkb": "1:17:-0.81;1:18:-7.59;1:24:-6.90;1:27:8.34",
        "smiles": "C[C@H]1/C(=C/C(=O)OCC[NH+](C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Condelphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Condelphine",
            "KEGG: C08671"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40NO6",
        "id": "cpd05577",
        "inchikey": "ZEBMMHUDQRRILP-WZSMAATHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.0,
        "name": "Condelphine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.75;1:22:14.01",
        "pkb": "1:9:9.84;1:13:-2.96;1:22:-3.18;1:26:-4.63;1:28:-4.00;1:31:-7.01",
        "smiles": "CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cuauchichicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cuauchichicine; Veatchine,15-deoxy-16,17-dihydro-15-oxo-, (16-beta,20S)-",
            "KEGG: C08672"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34NO2",
        "id": "cpd05578",
        "inchikey": "BGZNEAVTIQGRHL-SHOKWQLJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Cuauchichicine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:7.57;1:11:-8.93;1:24:-7.51",
        "smiles": "C[C@H]1C(=O)[C@@]23CC[C@H]4[C@@]5(CCC[C@@]4(C)C[NH+]4CCO[C@H]45)[C@@H]2CC[C@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14-Deacetylnudicauline",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-Deacetylnudicauline",
            "KEGG: C08673"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H49N2O10",
        "id": "cpd05579",
        "inchikey": "GFWYSOWSJXKFFQ-ITNXDDNLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.0,
        "name": "14-Deacetylnudicauline",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.22;1:27:13.88;1:29:14.72;1:44:17.06",
        "pkb": "1:9:9.66;1:19:-4.00;1:27:-3.58;1:29:-3.01;1:45:-8.22;1:47:-2.34",
        "smiles": "CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delavaine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Delavaine A",
            "KEGG: C08674"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H55N2O11",
        "id": "cpd05580",
        "inchikey": "JCUPDVBWNHFOAD-LVBPXUMQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "Delavaine A",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.10;1:27:14.02;1:39:12.81",
        "pkb": "1:9:9.67;1:13:-4.15;1:17:-4.96;1:19:-4.00;1:27:-3.58;1:29:-4.52;1:33:-3.71",
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        "abbreviation": "Delcorine",
        "abstract_compound": null,
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            "Name: Delcorine",
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            "Name: Delcosine",
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        "abbreviation": "Delphinine",
        "abstract_compound": null,
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            "Name: Delphinine",
            "KEGG: C08677"
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        "source": "Primary Database"
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        "abbreviation": "Delsoline",
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            "Name: Delsoline",
            "KEGG: C08678"
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        "abbreviation": "Deltaline",
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            "Name: Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-; Deltaline",
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        "abbreviation": "Denudatine",
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        "abbreviation": "Elatine",
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        "abbreviation": "Erythrophleguine",
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        "abbreviation": "Garryine",
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        "abbreviation": "Heteratisine",
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    },
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        "abbreviation": "Hetisine",
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            "KEGG: C08687"
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        "abbreviation": "Hypaconitine",
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        "abbreviation": "Icaceine",
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        "abbreviation": "Icacine",
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        "abbreviation": "Indaconitine",
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        "abbreviation": "Jesaconitine",
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        "mass": 675.0,
        "name": "Jesaconitine",
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        "abbreviation": "Karakoline",
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        "abbreviation": "Lappaconitine",
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            "KEGG: C08694"
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        "name": "Lappaconitine",
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        "abbreviation": "Lindheimerine",
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            "Name: Lindheimerine",
            "KEGG: C08695"
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        "abbreviation": "Lycaconitine",
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            "KEGG: C08696"
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        "abbreviation": "Lycoctonine",
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            "KEGG: C08697"
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        "formula": "C25H42NO7",
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        "name": "Lycoctonine",
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        "source": "Primary Database"
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        "abbreviation": "Mesaconitine",
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        "aliases": [
            "Name: Mesaconitine",
            "KEGG: C08698"
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        "formula": "C33H46NO11",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyllycaconitine",
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        "aliases": [
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        "name": "Methyllycaconitine",
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        "abbreviation": "Napelline",
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        "name": "Napelline",
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    {
        "abbreviation": "Norerythrostachaldine",
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        "aliases": [
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            "KEGG: C08701"
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        "name": "Norerythrostachaldine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Nudicauline",
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            "Name: Nudicauline",
            "KEGG: C08702"
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        "mass": 710.0,
        "name": "Nudicauline",
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        "pka": "1:19:12.22;1:27:13.99;1:47:17.06",
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    },
    {
        "abbreviation": "Ovatine",
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            "Name: Ovatine",
            "KEGG: C08703"
        ],
        "charge": 1,
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        "deltag": 10000000.0,
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        "formula": "C24H36NO3",
        "id": "cpd05609",
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        "name": "Ovatine",
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        "pkb": "1:10:7.73;1:11:-8.91;1:28:-7.01",
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    {
        "abbreviation": "Pseudoaconitine",
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            "KEGG: C08704"
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        "formula": "C36H52NO12",
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        "mass": 689.0,
        "name": "Pseudoaconitine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ryanodine",
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            "Name: Ryania; Ryanodine",
            "KEGG: C08705"
        ],
        "charge": 0,
        "comprised_of": null,
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        "name": "Ryanodine",
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        "pka": "1:8:11.85;1:11:13.63;1:14:14.14;1:16:12.86;1:22:11.22;1:26:13.24;1:33:12.44",
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    {
        "abbreviation": "Septentrionine",
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            "KEGG: C08706"
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        "charge": 1,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Songorine",
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        "aliases": [
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            "KEGG: C08707"
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        "charge": 1,
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    },
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        "abbreviation": "Spiradine A",
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        "aliases": [
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        "name": "Spiradine A",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Spiramine A",
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        "aliases": [
            "Name: Spiramine A",
            "KEGG: C08709"
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        "charge": 0,
        "comprised_of": null,
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        "formula": "C24H33NO4",
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        "mass": 399.0,
        "name": "Spiramine A",
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        "pkb": "1:10:5.45;1:11:-4.43;1:24:-4.24;1:29:-7.02",
        "smiles": "C=C1[C@H]2CC[C@]3([C@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H](O1)N1CCO[C@@H]15)[C@@H]3C2",
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    },
    {
        "abbreviation": "Spirasine I",
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        "aliases": [
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            "KEGG: C08710"
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        "charge": 1,
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        "is_cofactor": 0,
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        "mass": 355.0,
        "name": "Spirasine I",
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        "pka": "1:4:19.60;1:8:13.85",
        "pkb": "1:8:-3.30;1:10:7.49;1:22:-7.57;1:24:-8.94",
        "smiles": "CC1=C[C@]23CC(=O)[C@@H]4[C@@]5(C)CCC[C@]46[C@@H](C2C[C@H]1C[C@]36O)[NH+]1CCOC15",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spiredine",
        "abstract_compound": null,
        "aliases": [
            "Name: Spiredine",
            "KEGG: C08711"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO3",
        "id": "cpd05617",
        "inchikey": "SMCYLHSXVDDYCA-UXTSAHMASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Spiredine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.94;1:18:16.03",
        "pkb": "1:7:6.97;1:19:-7.88;1:22:-7.29;1:23:-8.96",
        "smiles": "C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C4OCC[NH+]4[C@@H]5C2C[C@H]1C(=O)[C@H]36",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Staphidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Staphidine",
            "KEGG: C08712"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H60N2O",
        "id": "cpd05618",
        "inchikey": "MIQIFBIWUBAPTB-WNRLEAPDSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Staphidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-4.28;1:35:9.65;1:38:10.79",
        "smiles": "C[NH+]1C[C@@H]2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@]63CC[C@@]4(C[C@]67CC[C@@H]8[C@@]9(C)CCC[C@]8%10C(C6C[C@H]4C[C@H]7%10)[NH+](C)C9)O[C@H]35)[C@@](C)(C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Talatizamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Talatizamine",
            "KEGG: C08713"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H40NO5",
        "id": "cpd05619",
        "inchikey": "BDCURAWBZJMFIK-FLDLCTCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Talatizamine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.98;1:26:14.76",
        "pkb": "1:9:10.21;1:13:-4.85;1:22:-4.36;1:24:-3.18;1:26:-3.01;1:29:-3.87",
        "smiles": "CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalicsessine",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-(2-Hydroxyethyl)-6,21-secohetisan-6,11,19-trione; Thalicsessine",
            "KEGG: C08714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27NO4",
        "id": "cpd05620",
        "inchikey": "SOOGRVQQQMCVQZ-YVFUZPLQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Thalicsessine",
        "notes": [
            "GC"
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        "pka": "1:15:16.34;1:26:15.49",
        "pkb": "1:16:-7.48;1:22:-8.24;1:26:-2.55;1:27:1.25",
        "smiles": "C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C(=O)N(CCO)C5C2C[C@H]1C(=O)[C@H]36",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricornine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricornine",
            "KEGG: C08715"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H44NO8",
        "id": "cpd05621",
        "inchikey": "STJQAAPRZLERIZ-VEUWJJFUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "Tricornine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.22;1:27:13.99",
        "pkb": "1:9:9.71;1:13:-4.96;1:17:-4.52;1:19:-4.00;1:27:-3.58;1:29:-4.15;1:33:-3.71;1:35:-7.04",
        "smiles": "CC[NH+]1C[C@]2(COC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malvidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium; Malvidin; Malvidin chloride; malvidin",
            "KEGG: C08716",
            "MetaCyc: CPD-15051"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H13O7",
        "id": "cpd05622",
        "inchikey": "KZMACGJDUUWFCH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 328.0,
        "name": "Malvidin",
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            "GC",
            "EQ"
        ],
        "pka": "1:11:5.99;1:17:8.33;1:23:6.80;1:24:7.69",
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        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Silychristin",
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        "aliases": [
            "Name: Silychristin",
            "KEGG: C08717"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.51,
        "formula": "C25H22O10",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 482.0,
        "name": "Silychristin",
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        ],
        "pka": "1:6:12.31;1:13:9.15;1:14:7.75;1:25:9.68;1:26:15.23;1:34:10.20",
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        "smiles": "COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malvin",
        "abstract_compound": null,
        "aliases": [
            "Name: Malvin",
            "KEGG: C08718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H34O17",
        "id": "cpd05624",
        "inchikey": "CILLXFBAACIQNS-BTXJZROQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 653.0,
        "name": "Malvin",
        "notes": [
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        ],
        "pka": "1:26:11.90;1:27:7.88;1:30:6.64;1:34:12.99;1:37:14.46;1:41:12.43;1:44:13.49;1:45:15.04",
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        "smiles": "COc1cc(-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoranone",
        "abstract_compound": null,
        "aliases": [
            "Name: Sophoranone",
            "KEGG: C08719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 311.08,
        "deltagerr": 3.36,
        "formula": "C30H36O4",
        "id": "cpd05625",
        "inchikey": "IORSRBKNYXPSDO-NDEPHWFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Sophoranone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.95;1:13:7.59;1:26:9.08",
        "pkb": "1:4:-4.95;1:11:-7.72;1:13:-6.73;1:26:-6.06",
        "smiles": "CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maritimetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Maritimetin",
            "KEGG: C08720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.51,
        "deltagerr": 3.22,
        "formula": "C15H10O6",
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        "inchikey": "PNIFOHGQPKXLJE-SDQBBNPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Maritimetin",
        "notes": [
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            "EQU"
        ],
        "pka": "1:10:7.82;1:11:8.87;1:20:11.86;1:21:12.53",
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        "smiles": "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Methylenedioxy-6-hydroxyaurone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Methylenedioxy-6-hydroxyaurone; cephalocerone",
            "KEGG: C08722",
            "MetaCyc: CPD-7034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.01,
        "deltagerr": 2.77,
        "formula": "C16H10O5",
        "id": "cpd05627",
        "inchikey": "KLYHONUCJQKOKE-SDQBBNPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "4,5-Methylenedioxy-6-hydroxyaurone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.08",
        "pkb": "1:6:-5.36;1:7:-5.92;1:10:-9.22;1:12:-4.72;1:14:-5.61",
        "smiles": "O=C1/C(=C/c2ccccc2)Oc2cc(O)c3c(c21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monardaein",
        "abstract_compound": null,
        "aliases": [
            "Name: Monardaein",
            "KEGG: C08723"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -359.53,
        "deltagerr": 4.34,
        "formula": "C42H38O23",
        "id": "cpd05628",
        "inchikey": "HOQNHEQPPFYHLF-QBMVVDGVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 909.0,
        "name": "Monardaein",
        "notes": [
            "GC",
            "EQ",
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        ],
        "pka": "1:15:6.66;1:23:12.60;1:30:13.89;1:33:12.01;1:40:8.33;1:54:3.54;1:56:2.94;1:65:9.44",
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        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Okanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Okanin",
            "KEGG: C08724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.31,
        "deltagerr": 2.59,
        "formula": "C15H12O6",
        "id": "cpd05629",
        "inchikey": "GSBNFGRTUCCBTK-DAFODLJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 288.0,
        "name": "Okanin",
        "notes": [
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        ],
        "pka": "1:6:7.34;1:11:13.12;1:12:8.67;1:20:9.26;1:21:12.36",
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        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3,5-di-beta-D-glucoside; Pelargonin",
            "AraGEM: S_Pelargonin_c",
            "KEGG: C08725",
            "iRS1563: M_C08725_c",
            "iRS1597: C08725_c"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C27H30O15",
        "id": "cpd05630",
        "inchikey": "SLCKJKWFULXZBD-ZOTFFYTFSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 593.0,
        "name": "Pelargonin",
        "notes": [
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        "pka": "1:15:6.66;1:23:12.43;1:30:13.49;1:33:11.90;1:35:15.04;1:39:12.99;1:40:8.37;1:41:14.46",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Peonidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride; Peonidin; peonidin",
            "KEGG: C08726",
            "PlantCyc: CPD-10500"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "mass": 298.0,
        "name": "Peonidin",
        "notes": [
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        "pka": "1:9:6.01;1:18:8.74;1:21:6.82;1:22:7.81;2:1:-7.00",
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        "smiles": "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2[O-])ccc1O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petunidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Petunidin; Petunidin chloride",
            "KEGG: C08727"
        ],
        "charge": -2,
        "comprised_of": null,
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        "formula": "C16H11ClO7",
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        "mass": 314.0,
        "name": "Petunidin",
        "notes": [
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        "pka": "1:11:5.99;1:14:8.69;1:17:11.97;1:22:6.81;1:23:7.80;2:1:-7.00",
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        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2[O-])cc(O)c1O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Riccionidin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Riccionidin A",
            "KEGG: C08728"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H8O6",
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        "inchikey": "MTJMCDKXNOATIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 283.0,
        "name": "Riccionidin A",
        "notes": [
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        "pka": "1:12:7.54;1:18:9.59;1:20:6.23;1:21:8.89",
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        "smiles": "[O-]c1cc2cc3oc4cc(O)cc(O)c4c3[o+]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rosinidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenium; Rosinidin; rosinidin",
            "KEGG: C08729",
            "MetaCyc: CPD-15053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H14O6",
        "id": "cpd05634",
        "inchikey": "GNONHFYAESLOCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 312.0,
        "name": "Rosinidin",
        "notes": [
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        ],
        "pka": "1:11:6.95;1:14:6.06;1:22:8.67",
        "pkb": "1:11:-6.02;1:13:-4.59;1:14:-6.41;1:21:-5.19;1:22:-5.20",
        "smiles": "COc1cc(O)c2cc([O-])c(-c3ccc(O)c(OC)c3)[o+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfuretin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfuretin; Sulphuretin; sulfuretin",
            "KEGG: C08730",
            "MetaCyc: CPD-7389",
            "PlantCyc: CPD-7389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.34,
        "deltagerr": 2.75,
        "formula": "C15H10O5",
        "id": "cpd05635",
        "inchikey": "RGNXWPVNPFAADO-NSIKDUERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Sulfuretin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:7.62;1:19:8.86;1:20:12.37",
        "pkb": "1:3:-5.46;1:9:-9.00;1:11:-6.70;1:19:-6.70;1:20:-6.31",
        "smiles": "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xenognosin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Xenognosin A",
            "KEGG: C08731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.05,
        "deltagerr": 1.67,
        "formula": "C16H16O3",
        "id": "cpd05636",
        "inchikey": "LOHIEGDVOARVPJ-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Xenognosin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.19;1:19:9.80",
        "pkb": "1:6:-4.85;1:12:-5.72;1:19:-5.95",
        "smiles": "COc1cc(O)ccc1C/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albafuran A",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-((2E)-3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol; Albafuran A",
            "KEGG: C08732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.04,
        "deltagerr": 2.6,
        "formula": "C24H26O4",
        "id": "cpd05637",
        "inchikey": "KGOOVUKZICPAIZ-FRKPEAEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Albafuran A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:9.23;1:15:10.21;1:23:8.56",
        "pkb": "1:6:-2.87;1:13:-5.74;1:15:-5.69;1:23:-5.56",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ammeline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-1,3,5-triazin-6-one; 2-Hydroxy-4,6-diamino-1,3,5-triazine; 4,6-diamino-1,3,5-triazin-2-ol; Ammeline; ammelin; ammeline",
            "CornCyc: CPD-7399",
            "KEGG: C08733",
            "MetaCyc: CPD-7399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.24,
        "deltagerr": 2.17,
        "formula": "C3H5N5O",
        "id": "cpd05638",
        "inchikey": "MASBWURJQFFLOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "Ammeline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.35;1:8:17.76;1:9:14.43",
        "pkb": "1:2:-8.79;1:3:4.32;1:4:-8.40;1:7:-2.42;1:8:-8.40;1:9:-6.95",
        "smiles": "Nc1nc(N)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ammelide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-6-amino-1,3,5-triazine; 2,4-dihydroxy-6-amino-1,3,5-triazine; 6-amino-1,3,5-triazine-2,4-diol; Ammelide; ammedlide; ammelide",
            "KEGG: C08734",
            "MetaCyc: CPD-7400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.3,
        "deltagerr": 2.1,
        "formula": "C3H4N4O2",
        "id": "cpd05639",
        "inchikey": "YSKUZVBSHIWEFK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Ammelide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.18;1:8:13.94;1:9:15.33",
        "pkb": "1:2:-0.10;1:3:-6.59;1:4:-9.19;1:8:-6.64;1:9:-6.64",
        "smiles": "Nc1nc(O)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-4-hydroxy-6-amino-1,3,5-triazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-4-hydroxy-6-amino-1,3,5-triazine",
            "KEGG: C08735"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.18,
        "deltagerr": 2.13,
        "formula": "C3H3ClN4O",
        "id": "cpd05640",
        "inchikey": "GHCVXTFBVDVFGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "2-Chloro-4-hydroxy-6-amino-1,3,5-triazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.97;1:8:13.57",
        "pkb": "1:2:-6.49;1:3:-0.26;1:4:-9.18;1:8:-7.27",
        "smiles": "Nc1nc(O)nc(Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-4,6-dihydroxy-1,3,5-triazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-4,6-dihydroxy-1,3,5-triazine; 6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione",
            "KEGG: C08736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.41,
        "deltagerr": 1.5,
        "formula": "C3H2ClN3O2",
        "id": "cpd05641",
        "inchikey": "YDHNHFNGJCKAIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2-Chloro-4,6-dihydroxy-1,3,5-triazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.06;1:8:14.48",
        "pkb": "1:3:-4.03;1:4:-6.96;1:8:-6.96",
        "smiles": "Oc1nc(O)nc(Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Triamino-1,3,5-triazine; 2,4,6-triamino-1,3,5-triazine; Melamine; cyanuramide; cyanurotriamide; cyanurotriamine; isomelamine; melamine; theoharn",
            "CornCyc: CPD-7398",
            "KEGG: C08737",
            "MetaCyc: CPD-7398"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 51.98,
        "deltagerr": 2.16,
        "formula": "C3H7N6",
        "id": "cpd05642",
        "inchikey": "JDSHMPZPIAZGSV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Melamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.72;1:8:16.95;1:9:18.24",
        "pkb": "1:2:9.56;1:3:2.84;1:4:-7.62;1:7:-3.45;1:8:-7.62;1:9:-7.62",
        "smiles": "Nc1nc(N)[nH+]c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albanol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Albanol A; Mulberrofuran G",
            "KEGG: C08738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H26O8",
        "id": "cpd05643",
        "inchikey": "MJJWBJFYYRAYKU-OPKNDJPNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "Albanol A",
        "notes": [
            "GC"
        ],
        "pka": "1:20:8.34;1:25:8.82;1:31:10.51;1:33:9.79;1:42:9.25",
        "pkb": "1:6:-5.50;1:7:-4.75;1:20:-5.82;1:25:-5.81;1:31:-5.67;1:33:-5.68;1:34:-2.86;1:42:-5.56",
        "smiles": "CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cotonefuran",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Cotonefuran",
            "KEGG: C08739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.48,
        "deltagerr": 3.34,
        "formula": "C15H14O6",
        "id": "cpd05644",
        "inchikey": "SHQNKPHNRFEQQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "alpha-Cotonefuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.95;1:20:9.74",
        "pkb": "1:6:-2.96;1:11:-5.63;1:14:-4.91;1:15:-5.10;1:18:-4.59;1:20:-5.18",
        "smiles": "COc1c(O)cc2c(oc3c(OC)c(O)ccc32)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cotonefuran",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Cotonefuran",
            "KEGG: C08740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.83,
        "deltagerr": 3.51,
        "formula": "C16H16O6",
        "id": "cpd05645",
        "inchikey": "NUNJCHKNADZUSZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "beta-Cotonefuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.28",
        "pkb": "1:6:-2.96;1:11:-5.78;1:14:-4.43;1:15:-5.29;1:18:-4.90;1:21:-5.18",
        "smiles": "COc1cc2c(oc3c(OC)c(O)ccc32)c(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrotremetone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrotremetone",
            "KEGG: C08741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.61,
        "deltagerr": 1.86,
        "formula": "C13H12O2",
        "id": "cpd05646",
        "inchikey": "DMYZBECNVZSNRN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Dehydrotremetone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.98",
        "pkb": "1:5:-2.92;1:14:-7.42",
        "smiles": "C=C(C)c1cc2cc(C(C)=O)ccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran",
            "KEGG: C08742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.48,
        "deltagerr": 3.34,
        "formula": "C15H14O6",
        "id": "cpd05647",
        "inchikey": "BUJOWQKLLDUNTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.08;1:18:10.39",
        "pkb": "1:6:-2.91;1:11:-5.60;1:14:-4.91;1:15:-5.07;1:18:-5.09;1:20:-4.56",
        "smiles": "COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eriobofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dimethoxydibenzofuran-3-ol; Eriobofuran",
            "KEGG: C08743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.17,
        "deltagerr": 2.99,
        "formula": "C14H12O4",
        "id": "cpd05648",
        "inchikey": "IPAVEOUAXMIIKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Eriobofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:7.55",
        "pkb": "1:6:-2.95;1:11:-5.34;1:14:-4.71;1:15:-5.62",
        "smiles": "COc1cc2c(oc3ccccc32)c(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxytremetone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxytremetone; Dihydroeuparin",
            "KEGG: C08744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.63,
        "deltagerr": 1.95,
        "formula": "C13H14O3",
        "id": "cpd05649",
        "inchikey": "FHJSLVLVJPGFRY-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "6-Hydroxytremetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.29;1:16:16.61",
        "pkb": "1:3:-4.90;1:11:-4.93;1:15:-7.57",
        "smiles": "C=C(C)[C@H]1Cc2cc(C(C)=O)c(O)cc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lithospermic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Lithospermic acid",
            "KEGG: C08745"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -204.88,
        "deltagerr": 3.78,
        "formula": "C27H20O12",
        "id": "cpd05650",
        "inchikey": "UJZQBMQZMKFSRV-UJVFRBSWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "Lithospermic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.53;1:15:9.40;1:25:8.88;1:27:12.40;1:31:2.89;1:38:9.97;1:39:13.00",
        "pkb": "1:15:-5.11;1:25:-6.30;1:27:-6.29;1:38:-6.30;1:39:-6.29",
        "smiles": "O=C(/C=C/c1ccc(O)c2c1C(C(=O)[O-])C(c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ailanthinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ailanthinone",
            "KEGG: C08746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34O9",
        "id": "cpd05651",
        "inchikey": "GCIFFNDSOLTCAI-FPUKFSPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "Ailanthinone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:17.60;1:17:10.89;1:23:12.90;1:24:13.91",
        "pkb": "1:12:-4.32;1:17:-4.59;1:23:-3.70;1:24:-3.66;1:25:-7.64;1:29:-5.43;1:31:-6.95",
        "smiles": "CCC(C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ailanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ailanthone",
            "KEGG: C08747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O7",
        "id": "cpd05652",
        "inchikey": "WBBVXGHSWZIJST-RLQYZCPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Ailanthone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:17.59;1:17:10.82;1:22:12.85;1:23:13.63",
        "pkb": "1:12:-4.32;1:17:-4.62;1:22:-3.70;1:23:-3.80;1:24:-7.07;1:27:-5.43",
        "smiles": "C=C1[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@@H]4[C@]23CO[C@@]4(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azadirachtin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azadirachtin; Azadirachtin A",
            "KEGG: C08748"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H44O16",
        "id": "cpd05653",
        "inchikey": "FTNJWQUOZFUQQJ-NDAWSKJSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 720.0,
        "name": "Azadirachtin",
        "notes": [
            "GC"
        ],
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        "pkb": "1:5:-4.09;1:12:-4.43;1:16:-3.40;1:22:-5.25;1:24:-5.24;1:25:-3.67;1:27:-3.99;1:28:-4.78",
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        "abbreviation": "Ajugalactone",
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        "abbreviation": "Ajugasterone C",
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    },
    {
        "abbreviation": "delta5-Avenasterol",
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            "BrachyCyc: CPD-4127",
            "ChlamyCyc: CPD-4127",
            "KEGG: C08812; C08821",
            "MetaCyc: CPD-4127"
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            "BrachyCyc: CPD-4161",
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        "abbreviation": "Fucosterol",
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            "KEGG: C08819"
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    {
        "abbreviation": "Isofucosterol",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H48O",
        "id": "cpd05723",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Isofucosterol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Lichesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Lichesterol",
            "KEGG: C08823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.94,
        "deltagerr": 7.04,
        "formula": "C28H44O",
        "id": "cpd05724",
        "inchikey": "VILFZDAFELACSG-CMNOFMQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Lichesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.27",
        "pkb": "1:25:-1.37",
        "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylcholest-7-en-3-ol; 4alpha-Methyl-5alpha-cholest-7-en-3beta-ol; 4alpha-methyl-5alpha-cholest-7-en-3beta-ol; Lophenol",
            "KEGG: C08825",
            "MetaCyc: 4-ALPHA-METHYL-5-ALPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.58,
        "deltagerr": 6.86,
        "formula": "C28H48O",
        "id": "cpd05725",
        "inchikey": "LMYZQUNLYGJIHI-SPONXPENSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Lophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.96",
        "pkb": "1:26:-1.07",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Makisterone B",
        "abstract_compound": null,
        "aliases": [
            "Name: Makisterone B",
            "KEGG: C08829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.01,
        "deltagerr": 9.48,
        "formula": "C28H46O7",
        "id": "cpd05726",
        "inchikey": "ZJISPMMPECVLMY-CSUDGKPCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Makisterone B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.25;1:7:13.74;1:24:14.19;1:26:15.50;1:28:13.26;1:29:14.90;1:35:17.70",
        "pkb": "1:7:-3.33;1:18:-6.03;1:24:-3.31;1:26:-3.15;1:28:-3.24;1:29:-3.16;1:35:-1.62",
        "smiles": "CC(CO)[C@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-Methylenecycloartanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24(28)-methylenecycloartanol; 24-Methylenecycloartanol; 24-methylenecycloartanol; 9,19-Cyclolanostan-3-o1, 24-methylene-, (3beta)-",
            "AraCyc: CPD-696",
            "BiGG: menecyart",
            "BrachyCyc: CPD-696",
            "KEGG: C08830",
            "MetaCyc: CPD-696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H52O",
        "id": "cpd05727",
        "inchikey": "BDHQMRXFDYJGII-XPNRYQHYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "24-Methylenecycloartanol",
        "notes": [
            "GC"
        ],
        "pka": "1:23:19.49",
        "pkb": "1:23:-0.84",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miroestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Miroestrol",
            "KEGG: C08831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22O6",
        "id": "cpd05728",
        "inchikey": "RJKLDOLOCIQYFS-QKCXVILVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Miroestrol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.49;1:19:9.37;1:23:14.77;1:24:13.41;1:26:12.09",
        "pkb": "1:7:-5.27;1:19:-5.72;1:22:-8.17;1:23:-3.39;1:24:-3.41;1:26:-4.06",
        "smiles": "CC1(C)[C@H]2C(=COc3cc(O)ccc32)[C@]2(O)C(=O)C[C@@]3(O)C[C@@H]1[C@H]2[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Podecdysone B",
        "abstract_compound": null,
        "aliases": [
            "Name: Podecdysone B",
            "KEGG: C08832"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.13,
        "deltagerr": 6.97,
        "formula": "C27H42O6",
        "id": "cpd05729",
        "inchikey": "AEFMTBQZWMUASH-IILZZRPCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Podecdysone B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.19;1:21:14.75;1:23:15.20;1:26:14.00;1:28:13.40;1:33:15.62",
        "pkb": "1:19:-7.52;1:21:-3.16;1:23:-3.16;1:26:-3.32;1:28:-3.24;1:33:-2.63",
        "smiles": "CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pollinastanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pollinastanol",
            "KEGG: C08833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H48O",
        "id": "cpd05730",
        "inchikey": "HXQRIQXPGMPSRW-WVVGHYSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Pollinastanol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.30",
        "pkb": "1:21:-1.36",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polypodine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Polypodine B",
            "KEGG: C08834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -272.04,
        "deltagerr": 12.35,
        "formula": "C27H44O8",
        "id": "cpd05731",
        "inchikey": "GMFLGNRCCFYOKL-ACCCYTKYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Polypodine B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.31;1:6:17.94;1:22:13.76;1:24:12.49;1:27:14.19;1:29:15.27;1:31:14.81;1:34:15.76",
        "pkb": "1:5:-3.34;1:22:-3.31;1:24:-3.86;1:27:-3.24;1:29:-3.16;1:31:-3.19;1:34:-2.63",
        "smiles": "CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ponasterone A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,14,20,22-pentahydroxycholest-7-en-6-one; 25-deoxycedysterone; Ponasterone A; ponasterone A",
            "KEGG: C08835",
            "MetaCyc: CPD-15707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.59,
        "deltagerr": 9.47,
        "formula": "C27H44O6",
        "id": "cpd05732",
        "inchikey": "PJYYBCXMCWDUAZ-JJJZTNILSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Ponasterone A",
        "notes": [
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        ],
        "pka": "1:3:18.25;1:7:13.26;1:24:13.74;1:26:15.50;1:28:14.19;1:29:14.90",
        "pkb": "1:7:-3.33;1:18:-6.03;1:24:-3.31;1:26:-3.15;1:28:-3.24;1:29:-3.16",
        "smiles": "CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poriferasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,22E,24R)-Stigmasta-5,22-dien-3-ol; Poriferasterol",
            "KEGG: C08836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.36,
        "deltagerr": 6.93,
        "formula": "C29H48O",
        "id": "cpd05733",
        "inchikey": "HCXVJBMSMIARIN-KEJCWXRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Poriferasterol",
        "notes": [
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        "pka": "1:24:18.20",
        "pkb": "1:24:-1.40",
        "smiles": "CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poststerone",
        "abstract_compound": null,
        "aliases": [
            "Name: Poststerone",
            "KEGG: C08837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.21,
        "deltagerr": 9.43,
        "formula": "C21H30O5",
        "id": "cpd05734",
        "inchikey": "VNLQNGYIXVTQRR-NQPIQAHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Poststerone",
        "notes": [
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        ],
        "pka": "1:3:18.22;1:7:13.52;1:22:19.44;1:25:15.33;1:26:14.12",
        "pkb": "1:7:-3.34;1:18:-6.01;1:23:-7.39;1:25:-3.15;1:26:-3.16",
        "smiles": "CC(=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pterosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pterosterone",
            "KEGG: C08838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -222.63,
        "deltagerr": 9.48,
        "formula": "C27H44O7",
        "id": "cpd05735",
        "inchikey": "UMMBJCYNGLCGEF-OAUIFJKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Pterosterone",
        "notes": [
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        "pka": "1:3:18.25;1:7:13.71;1:24:14.13;1:26:15.13;1:28:13.23;1:29:14.67;1:32:15.62",
        "pkb": "1:7:-3.33;1:18:-6.03;1:24:-3.32;1:26:-3.15;1:28:-3.27;1:29:-3.16;1:32:-2.85",
        "smiles": "CC(C)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schottenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Stigmastenol; Schottenol",
            "KEGG: C08839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.0,
        "deltagerr": 6.92,
        "formula": "C29H50O",
        "id": "cpd05736",
        "inchikey": "YSKVBPGQYRAUQO-UZSYLJJSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Schottenol",
        "notes": [
            "GC",
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        "pka": "1:24:18.36",
        "pkb": "1:24:-1.33",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spinasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Spinasterol; alpha-Spinasterol",
            "KEGG: C08840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.36,
        "deltagerr": 6.93,
        "formula": "C29H48O",
        "id": "cpd05737",
        "inchikey": "JZVFJDZBLUFKCA-FXIAWGAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Spinasterol",
        "notes": [
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        "pka": "1:24:18.36",
        "pkb": "1:24:-1.33",
        "smiles": "CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Withaferin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Withaferin A",
            "KEGG: C08841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H38O6",
        "id": "cpd05738",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 470.0,
        "name": "Withaferin A",
        "notes": [
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        "pka": "1:11:13.44;1:34:14.89",
        "pkb": "1:4:-4.25;1:11:-3.47;1:15:-6.10;1:32:-7.01;1:34:-2.85",
        "smiles": "CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Withanolide D",
        "abstract_compound": null,
        "aliases": [
            "Name: Withanolide D",
            "KEGG: C08842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H38O6",
        "id": "cpd05739",
        "inchikey": "SASUFNRGCZMRFD-JCUIILOWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "Withanolide D",
        "notes": [
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        "pka": "1:11:13.29;1:26:13.95",
        "pkb": "1:4:-4.25;1:11:-3.47;1:15:-6.09;1:26:-3.33;1:33:-6.95",
        "smiles": "CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adonitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Adonitoxigenin 3-O-alpha-L-rhamnoside; Adonitoxin",
            "KEGG: C08843"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -293.92,
        "deltagerr": 9.92,
        "formula": "C29H41O10",
        "id": "cpd05740",
        "inchikey": "KRXNGHYWXAGKNW-BBNLJEPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "Adonitoxin",
        "notes": [
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        "pka": "1:5:12.22;1:8:14.64;1:10:13.21;1:28:14.00;1:34:15.20;1:35:6.83",
        "pkb": "1:3:-4.93;1:5:-3.95;1:8:-3.68;1:10:-3.61;1:28:-3.20;1:29:-4.07;1:34:-2.90",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](c6cc(=O)o[cH-]6)[C@@H](O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moracin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Moracin A",
            "KEGG: C08844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.15,
        "deltagerr": 2.52,
        "formula": "C16H14O5",
        "id": "cpd05741",
        "inchikey": "DCCBMAKQGXCAQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Moracin A",
        "notes": [
            "GC",
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        "pka": "1:20:8.82;1:21:10.28",
        "pkb": "1:3:-2.81;1:10:-5.27;1:12:-4.65;1:20:-5.69;1:21:-5.69",
        "smiles": "COc1cc(OC)c2cc(-c3cc(O)cc(O)c3)oc2c1",
        "source": "Primary Database"
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        "abbreviation": "Digitalin",
        "abstract_compound": null,
        "aliases": [
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        "abbreviation": "Divaricoside",
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            "KEGG: C08863"
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        "abbreviation": "Divostroside",
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            "KEGG: C08865"
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    {
        "abbreviation": "Gitoxin",
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            "KEGG: C08866"
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        "abbreviation": "Hellebrigenin 3-acetate",
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        "abbreviation": "Hellebrin",
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    {
        "abbreviation": "Helveticoside",
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        "abbreviation": "Labriformidin",
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            "KEGG: C08870"
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        "abbreviation": "Labriformin",
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            "Name: Labriformin",
            "KEGG: C08871"
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        "mass": 617.0,
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    {
        "abbreviation": "Lanceotoxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Lanceotoxin A",
            "KEGG: C08872"
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    {
        "abbreviation": "Lanceotoxin B",
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        "aliases": [
            "Name: Lanceotoxin B",
            "KEGG: C08873"
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        "mass": 604.0,
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    {
        "abbreviation": "Lokundjoside",
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        "mass": 552.0,
        "name": "Lokundjoside",
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    {
        "abbreviation": "Musaroside",
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            "Name: Musaroside; Sarmutogenin 3-O-beta-D-digitaloside",
            "KEGG: C08875"
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        "mass": 564.0,
        "name": "Musaroside",
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        "pka": "1:5:12.19;1:10:13.38;1:16:14.23;1:27:12.81;1:33:7.15",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Neriifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Digitoxigenin 3-(alpha-L-thevetoside); Neriifolin",
            "KEGG: C08876"
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        "mass": 534.0,
        "name": "Neriifolin",
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    },
    {
        "abbreviation": "Rhodexin A",
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        "aliases": [
            "Name: Rhodexin A; Sarmentogenin 3-O-alpha-L-rhamnoside",
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        "mass": 536.0,
        "name": "Rhodexin A",
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        "abbreviation": "Avenacin B-2",
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        "abbreviation": "Mulberrofuran C",
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        "abbreviation": "alpha-Pyrufuran",
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        "abbreviation": "Notoginsenoside R1",
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        "abbreviation": "Oleanoglycotoxin-A",
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        "pkb": "1:14:-5.40;1:16:-6.85;1:17:-6.29;1:31:-5.83;1:34:-6.84;1:35:-5.06;1:36:-4.73;1:37:-4.30",
        "smiles": "COc1cc(O)c2c([O-])c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biflorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Biflorin",
            "KEGG: C08996"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -265.05,
        "deltagerr": 2.94,
        "formula": "C16H17O9",
        "id": "cpd05892",
        "inchikey": "XTZWWMZDVUKEDJ-SPEJKDPOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Biflorin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.49;1:9:14.48;1:10:12.59;1:11:15.09;1:16:7.77;1:18:6.16",
        "pkb": "1:2:-4.22;1:6:-3.70;1:9:-3.65;1:10:-3.64;1:11:-2.98;1:16:-6.48;1:18:-7.79;1:21:-5.38",
        "smiles": "Cc1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butyrylmallotochromene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Butanone, 1-(6-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-; Butyrylmallotochromene",
            "KEGG: C08997"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 18.43,
        "deltagerr": 4.88,
        "formula": "C26H29O8",
        "id": "cpd05893",
        "inchikey": "KQDGTUWOPKXJII-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Butyrylmallotochromene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.76;1:14:17.48;1:19:8.88;1:27:7.51;1:29:10.34;1:34:16.81",
        "pkb": "1:10:-5.22;1:11:-6.86;1:19:-5.04;1:27:-5.02;1:29:-5.00;1:31:-4.61",
        "smiles": "CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c([O-])c2c1OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabichromene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol; CBC; Cannabichromene; cannabichromene",
            "KEGG: C08998",
            "MetaCyc: CPD-7174",
            "PlantCyc: CPD-7174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 278.91,
        "deltagerr": 2.38,
        "formula": "C21H30O2",
        "id": "cpd05894",
        "inchikey": "UVOLYTDXHDXWJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Cannabichromene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.47",
        "pkb": "1:5:-4.91;1:9:-5.79",
        "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capillarisin",
        "abstract_compound": null,
        "aliases": [
            "Name: Capillarisin",
            "KEGG: C08999"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.55,
        "deltagerr": 2.72,
        "formula": "C16H11O7",
        "id": "cpd05895",
        "inchikey": "NTKNGUAZSFAKEE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Capillarisin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.57;1:14:7.03;1:23:9.62",
        "pkb": "1:3:-6.43;1:10:-5.52;1:12:-8.52;1:13:-5.40;1:14:-6.83;1:15:-4.76;1:23:-5.91",
        "smiles": "COc1c([O-])cc2oc(Oc3ccc(O)cc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cimifugin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cimifugin",
            "KEGG: C09000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.67,
        "deltagerr": 3.22,
        "formula": "C16H18O6",
        "id": "cpd05896",
        "inchikey": "ATDBDSBKYKMRGZ-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Cimifugin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.62;1:22:14.02",
        "pkb": "1:6:-4.54;1:8:-5.66;1:10:-8.18;1:15:-5.08;1:19:-3.08;1:22:-3.11",
        "smiles": "COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-Dihydroxychromone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-Dihydroxychromone",
            "KEGG: C09001"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.88,
        "deltagerr": 2.08,
        "formula": "C9H5O4",
        "id": "cpd05897",
        "inchikey": "NYCXYKOXLNBYID-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "5,7-Dihydroxychromone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:8.21;1:13:6.60",
        "pkb": "1:6:-5.32;1:8:-6.37;1:10:-8.10;1:13:-7.68",
        "smiles": "O=c1ccoc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-(3,3-Dimethylallyl)spatheliachromene",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(3,3-Dimethylallyl)spatheliachromene",
            "KEGG: C09002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.62,
        "deltagerr": 3.41,
        "formula": "C20H22O4",
        "id": "cpd05898",
        "inchikey": "NVMMHCGADVNCFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "8-(3,3-Dimethylallyl)spatheliachromene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.26",
        "pkb": "1:4:-5.51;1:11:-4.80;1:13:-6.50;1:15:-8.13",
        "smiles": "CC(C)=CCc1c2c(c(O)c3c(=O)cc(C)oc13)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-8-prenylchromene 6-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid",
            "KEGG: C09003"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 132.77,
        "deltagerr": 2.05,
        "formula": "C17H19O3",
        "id": "cpd05899",
        "inchikey": "MCQWYGYDCGLCJD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "2,2-Dimethyl-8-prenylchromene 6-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.27",
        "pkb": "1:10:-4.94",
        "smiles": "CC(C)=CCc1cc(C(=O)[O-])cc2c1OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Drummondin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Drummondin A",
            "KEGG: C09004"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -180.76,
        "deltagerr": 3.52,
        "formula": "C26H28O8",
        "id": "cpd05900",
        "inchikey": "KFOIHZFXWKXAHE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.0,
        "name": "Drummondin A",
        "notes": [
            "GC"
        ],
        "pka": "1:11:7.68;1:14:17.00;1:16:9.89;1:24:5.41;1:25:3.37",
        "pkb": "1:10:-4.97;1:11:-6.50;1:13:-7.84;1:16:-4.68;1:24:-7.61;1:25:-7.84",
        "smiles": "CCC(=O)C1=C([O-])C(C)(C)C([O-])=C(Cc2c(O)c3c(c(C(=O)CC)c2O)OC(C)(C)C=C3)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Encecalin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone; Encecalin",
            "KEGG: C09005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.25,
        "deltagerr": 1.92,
        "formula": "C14H16O3",
        "id": "cpd05901",
        "inchikey": "WXVLCNREBFDEKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Encecalin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.76",
        "pkb": "1:6:-5.23;1:12:-4.60;1:15:-7.64",
        "smiles": "COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupatoriochromene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(7-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-ethanone; Eupatoriochromene",
            "KEGG: C09006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.93,
        "deltagerr": 2.07,
        "formula": "C13H14O3",
        "id": "cpd05902",
        "inchikey": "SVUVYHFYZBCYRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Eupatoriochromene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.15;1:16:16.57",
        "pkb": "1:6:-4.93;1:12:-4.94;1:15:-7.58",
        "smiles": "CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flindersiachromone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Phenylethyl)chromone; Flindersiachromone",
            "KEGG: C09007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.46,
        "deltagerr": 2.14,
        "formula": "C17H14O2",
        "id": "cpd05903",
        "inchikey": "VNZNWFQJBFLELF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Flindersiachromone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-5.33;1:10:-7.98",
        "smiles": "O=c1cc(CCc2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Frutinone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Frutinone A",
            "KEGG: C09008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.25,
        "deltagerr": 3.55,
        "formula": "C16H8O4",
        "id": "cpd05904",
        "inchikey": "RFWULRHBGYKEEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Frutinone A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-5.42;1:13:-7.55",
        "smiles": "O=c1oc2ccccc2c2oc3ccccc3c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutyrylmallotochromene",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobutyrylmallotochromene",
            "KEGG: C09009"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 18.96,
        "deltagerr": 4.93,
        "formula": "C26H29O8",
        "id": "cpd05905",
        "inchikey": "BYAZINICHUCWIL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Isobutyrylmallotochromene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.76;1:14:17.33;1:16:8.88;1:24:7.51;1:26:10.36;1:31:16.72",
        "pkb": "1:10:-5.22;1:11:-6.87;1:16:-5.04;1:24:-5.02;1:26:-5.00;1:28:-4.61",
        "smiles": "COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c([O-])c2c(c(C(=O)C(C)C)c1O)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Khellin",
        "abstract_compound": null,
        "aliases": [
            "Name: Khellin",
            "KEGG: C09010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.64,
        "deltagerr": 3.41,
        "formula": "C14H12O5",
        "id": "cpd05906",
        "inchikey": "HSMPDPBYAYSOBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Khellin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.74;1:8:-4.66;1:10:-8.21;1:12:-5.18;1:16:-2.85",
        "smiles": "COc1c2occc2c(OC)c2c(=O)cc(C)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Khelloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Khellol glucoside; Khelloside",
            "KEGG: C09011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -257.52,
        "deltagerr": 4.1,
        "formula": "C19H20O10",
        "id": "cpd05907",
        "inchikey": "SJRACCTZSAUMGO-WIMVFMHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Khelloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:12.21;1:27:14.42;1:28:13.20;1:29:15.03",
        "pkb": "1:10:-5.28;1:13:-2.80;1:18:-4.06;1:20:-4.73;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lathodoratin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lathodoratin",
            "KEGG: C09012"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.67,
        "deltagerr": 2.05,
        "formula": "C11H9O4",
        "id": "cpd05908",
        "inchikey": "SCZKCXUGDWJJGV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Lathodoratin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.18;1:13:6.58",
        "pkb": "1:3:-5.33;1:10:-8.19;1:12:-6.38;1:13:-7.68",
        "smiles": "CCc1coc2cc([O-])cc(O)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mallotochromene",
        "abstract_compound": null,
        "aliases": [
            "Name: Mallotochromene",
            "KEGG: C09013"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -23.88,
        "deltagerr": 4.86,
        "formula": "C24H25O8",
        "id": "cpd05909",
        "inchikey": "DIXWVWLWNGDQEC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Mallotochromene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.76;1:14:16.41;1:15:8.90;1:23:7.51;1:25:10.35;1:30:17.11",
        "pkb": "1:10:-5.22;1:11:-6.86;1:15:-5.04;1:23:-5.02;1:25:-5.00;1:27:-4.61",
        "smiles": "COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c([O-])c2c(c(C(C)=O)c1O)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-O-Methylalloptaeroxylin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-Methylalloptaeroxylin; Perforatin A",
            "KEGG: C09014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.81,
        "deltagerr": 3.35,
        "formula": "C16H16O4",
        "id": "cpd05910",
        "inchikey": "KADZFFQFRJPWDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "5-O-Methylalloptaeroxylin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-5.65;1:11:-5.08;1:13:-4.54;1:15:-8.16",
        "smiles": "COc1cc2c(c3oc(C)cc(=O)c13)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylripariochromene A",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylripariochromene A",
            "KEGG: C09015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.61,
        "deltagerr": 2.22,
        "formula": "C15H18O4",
        "id": "cpd05911",
        "inchikey": "AVQQLPJWGXTKFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Methylripariochromene A",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.65",
        "pkb": "1:4:-5.06;1:6:-5.62;1:11:-4.49;1:19:-7.67",
        "smiles": "COc1c(C(C)=O)cc2c(c1OC)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-O-Methylvisamminol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-Methylvisamminol",
            "KEGG: C09016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.44,
        "deltagerr": 3.22,
        "formula": "C16H18O5",
        "id": "cpd05912",
        "inchikey": "DGFLRNOCLJGHLY-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "5-O-Methylvisamminol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.30",
        "pkb": "1:6:-4.53;1:8:-5.63;1:10:-8.16;1:15:-5.07;1:21:-3.11",
        "smiles": "COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2",
        "source": "Primary Database"
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    {
        "abbreviation": "Precocene I",
        "abstract_compound": null,
        "aliases": [
            "Name: Precocene 1; Precocene I",
            "KEGG: C09017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.61,
        "deltagerr": 1.76,
        "formula": "C12H14O2",
        "id": "cpd05913",
        "inchikey": "CPTJXGLQLVPIGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Precocene I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.20;1:11:-4.57",
        "smiles": "COc1ccc2c(c1)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Precocene 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Precocene 2; Precocene II",
            "KEGG: C09018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.68,
        "deltagerr": 2.23,
        "formula": "C13H16O3",
        "id": "cpd05914",
        "inchikey": "PTIDGSWTMLSGAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Precocene 2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.42;1:11:-4.96;1:12:-5.50",
        "smiles": "COc1cc2c(cc1OC)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acetylaspidoalbidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acetylaspidoalbidine",
            "KEGG: C09019"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27N2O2",
        "id": "cpd05915",
        "inchikey": "APHMCINPFLAAQH-NCYKPQTJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "1-Acetylaspidoalbidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:7.81;1:17:-6.93;1:23:-2.75",
        "smiles": "CC(=O)N1c2ccccc2[C@@]23CC[NH+]4CCC[C@]5(CCO[C@@]452)CC[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Adifoline",
            "KEGG: C09020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H19N2O7",
        "id": "cpd05916",
        "inchikey": "DJWXVEDJWPDUBQ-DEALGVFLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Adifoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:18.70;1:23:12.04;1:24:9.44;1:25:1.46",
        "pkb": "1:10:5.51;1:22:-4.97;1:23:-4.09;1:24:-5.51;1:30:-7.36",
        "smiles": "COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(C(=O)[O-])cc3c4cc(O)ccc4n(c13)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Affinine",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxyvobasan-3-one; Affinine",
            "KEGG: C09021"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25N2O2",
        "id": "cpd05917",
        "inchikey": "PXFBZOLANLWPMH-SMLHJDAJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Affinine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.41;1:12:18.03;1:22:15.40",
        "pkb": "1:13:-7.96;1:15:7.58;1:22:-2.62",
        "smiles": "C/C=C1/C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1C2CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Affinisine",
        "abstract_compound": null,
        "aliases": [
            "Name: Affinisine",
            "KEGG: C09022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N2O",
        "id": "cpd05918",
        "inchikey": "UVWQYWHKTZABSO-FZGOZLGSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Affinisine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.40",
        "pkb": "1:11:6.60;1:22:-2.62",
        "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C(CO)[C@@H]2Cc1c3n(C)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agroclavine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-6-ium; 8,9-Didehydro-6,8-dimethylergoline; 8,9-didehydro-6,8-dimethylergoline; Agroclavine; agroclavine; ergoline",
            "KEGG: C09023",
            "MetaCyc: CPD-12357"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19N2",
        "id": "cpd05919",
        "inchikey": "XJOOMMHNYOJWCZ-UKRRQHHQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Agroclavine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.05",
        "pkb": "1:14:8.40",
        "smiles": "CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ajmalicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ajmalicine; Raubasine",
            "KEGG: C09024"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 8.06,
        "deltagerr": 3.79,
        "formula": "C21H25N2O3",
        "id": "cpd05920",
        "inchikey": "GRTOGORTSDXSFK-XJTZBENFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Ajmalicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:16.37",
        "pkb": "1:9:7.33;1:17:-4.98;1:25:-7.36",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Akuammicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Akuammicine",
            "KEGG: C09025"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N2O2",
        "id": "cpd05921",
        "inchikey": "AGZMFTKKLPHOMT-DUJTVWLASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Akuammicine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.86",
        "pkb": "1:11:9.33;1:18:-7.32;1:22:-1.83",
        "smiles": "C/C=C1/C[NH+]2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhazin",
        "abstract_compound": null,
        "aliases": [
            "Name: Akuammidine; Rhazin",
            "KEGG: C09026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24N2O3",
        "id": "cpd05922",
        "inchikey": "RCEFXZXHYFOPIE-WBOATDDDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Rhazin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.42;1:23:14.69",
        "pkb": "1:11:5.96;1:23:-2.88;1:24:-7.58",
        "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C(CO)(C(=O)OC)[C@@H]2Cc1c3[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Akuammine",
        "abstract_compound": null,
        "aliases": [
            "Name: Akuammine",
            "KEGG: C09027"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27N2O4",
        "id": "cpd05923",
        "inchikey": "YILKZADAWNUTTB-HWIVZZNESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Akuammine",
        "notes": [
            "GC"
        ],
        "pka": "1:28:10.11",
        "pkb": "1:7:-6.35;1:11:7.06;1:20:-5.41;1:26:-7.36;1:28:-6.33",
        "smiles": "C/C=C1/C[NH+]2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OCC4(C(=O)OC)[C@@H]1C[C@H]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alstonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alstonine",
            "KEGG: C09028"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 22.14,
        "deltagerr": 4.0,
        "formula": "C21H21N2O3",
        "id": "cpd05924",
        "inchikey": "WYTGDNHDOZPMIW-RCBQFDQVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Alstonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:16.18;1:23:11.85",
        "pkb": "1:17:-4.79;1:26:-7.31",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ptaerochromenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ptaerochromenol",
            "KEGG: C09029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.69,
        "deltagerr": 3.31,
        "formula": "C15H14O5",
        "id": "cpd05925",
        "inchikey": "QLDUXSCWWAQMTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Ptaerochromenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.60;1:20:14.35",
        "pkb": "1:6:-5.55;1:8:-4.81;1:14:-6.39;1:16:-8.15;1:20:-3.08",
        "smiles": "CC1(C)C=Cc2c(cc(O)c3c(=O)cc(CO)oc23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ptaeroglycol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ptaeroglycol",
            "KEGG: C09030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.36,
        "deltagerr": 3.33,
        "formula": "C15H14O6",
        "id": "cpd05926",
        "inchikey": "IVVDHMXDSFGHMC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Ptaeroglycol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.29;1:20:12.84;1:21:15.12",
        "pkb": "1:6:-5.49;1:8:-6.50;1:10:-8.13;1:14:-4.77;1:20:-3.74;1:21:-3.12",
        "smiles": "Cc1cc(=O)c2c(O)c3c(cc2o1)OCC(O)(CO)C=C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pulverochromenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pulverochromenol",
            "KEGG: C09031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.37,
        "deltagerr": 3.36,
        "formula": "C20H22O4",
        "id": "cpd05927",
        "inchikey": "GTKAFJOQXBXVJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Pulverochromenol",
        "notes": [
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        "pka": "1:19:14.35",
        "pkb": "1:4:-5.54;1:11:-4.81;1:14:-8.00;1:19:-3.08",
        "smiles": "CC(C)=CCc1c2c(cc3c(=O)cc(CO)oc13)C=CC(C)(C)O2",
        "source": "Primary Database"
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    {
        "abbreviation": "Angustine",
        "abstract_compound": null,
        "aliases": [
            "Name: Angustine",
            "KEGG: C09032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.61,
        "deltagerr": 5.19,
        "formula": "C20H15N3O",
        "id": "cpd05928",
        "inchikey": "FACXQEOSOVJIPD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Angustine",
        "notes": [
            "GC",
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        "pka": "1:4:13.77",
        "pkb": "1:16:-6.75;1:23:3.72",
        "smiles": "C=Cc1cncc2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antirhine",
        "abstract_compound": null,
        "aliases": [
            "Name: Antirhine",
            "KEGG: C09033"
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        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 2.99,
        "formula": "C19H25N2O",
        "id": "cpd05929",
        "inchikey": "RYMNVEAAYOFGCI-DEYYWGMASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Antirhine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:16.37;1:21:17.91",
        "pkb": "1:9:7.08;1:21:-1.60",
        "smiles": "C=C[C@@H](CO)[C@H]1CC[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apodine",
        "abstract_compound": null,
        "aliases": [
            "Name: Apodine",
            "KEGG: C09034"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23N2O4",
        "id": "cpd05930",
        "inchikey": "SXLKMYFJLWDXFU-ZEWNOJEFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Apodine",
        "notes": [
            "GC"
        ],
        "pka": "1:26:14.07",
        "pkb": "1:8:9.08;1:16:-6.92;1:22:-7.52;1:26:-1.87",
        "smiles": "COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CC[C@@H]4OC(=O)C[C@]4(C1)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apovincamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Apovincamine",
            "KEGG: C09035"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O2",
        "id": "cpd05931",
        "inchikey": "OZDNDGXASTWERN-CTNGQTDRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Apovincamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:6.88;1:22:-7.50",
        "smiles": "CC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CC[NH+](CCC1)[C@H]42",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Apparicine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Apparicine",
            "KEGG: C09036"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N2",
        "id": "cpd05932",
        "inchikey": "LCVACABZTLIWCE-CRAFIKPXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "(-)-Apparicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:14.87",
        "pkb": "1:9:7.64",
        "smiles": "C=C1c2[nH]c3ccccc3c2C[N@@H+]2CC[C@H]1/C(=C\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aricine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aricine",
            "KEGG: C09037"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -16.77,
        "deltagerr": 3.82,
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        "abbreviation": "Ajugarin I",
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        "mass": 434.0,
        "name": "Ajugarin I",
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            "GC",
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        "pka": "1:28:7.47",
        "pkb": "1:7:-4.21;1:23:-7.43;1:25:-6.94;1:31:-6.46",
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        "source": "Primary Database"
    },
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        "abbreviation": "Alectrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Alectrol; Orobanchyl acetate",
            "KEGG: C09059"
        ],
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        "comprised_of": null,
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        "deltagerr": 3.82,
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        "id": "cpd05955",
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        "pka": "1:3:16.77;1:18:13.03",
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        "source": "Primary Database"
    },
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        "abbreviation": "Angelicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Angelicin; Isopsoralen; angelicin",
            "AraCyc: CPD-9815",
            "KEGG: C09060",
            "MetaCyc: CPD-9815",
            "PlantCyc: CPD-9815"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.02,
        "formula": "C11H6O3",
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        "name": "Angelicin",
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        ],
        "pka": "",
        "pkb": "1:11:-2.89;1:14:-7.00",
        "smiles": "O=c1ccc2ccc3occc3c2o1",
        "source": "Primary Database"
    },
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        "abbreviation": "Allogibberic acid",
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            "Name: Allogibberic acid",
            "KEGG: C09061"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H19O3",
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        "name": "Allogibberic acid",
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        "pkb": "1:21:-3.15",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antheridiogen-An",
        "abstract_compound": null,
        "aliases": [
            "Name: Antheridic acid; Antheridiogen-An",
            "KEGG: C09062"
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 360.0,
        "name": "Antheridiogen-An",
        "notes": [
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        "pka": "1:14:13.86;1:16:14.58;1:22:4.11",
        "pkb": "1:14:-3.24;1:16:-3.04;1:21:-7.16",
        "smiles": "C=C1[C@H](O)[C@@]23CC[C@@H]1C=C2[C@@H](C(=O)[O-])[C@@H]1[C@]2(C)C(=O)O[C@@]13CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asebotoxin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Asebotoxin II",
            "KEGG: C09063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd05959",
        "inchikey": "VVXZWGWGAMWPOU-GTPZWBMOSA-N",
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        "linked_compound": null,
        "mass": 408.0,
        "name": "Asebotoxin II",
        "notes": [
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        "pka": "1:17:14.26;1:19:15.22;1:24:13.09;1:29:14.73",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Atractyloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Atractyloside",
            "KEGG: C09064"
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        "deltagerr": 10000000.0,
        "formula": "C30H43K2O16S2",
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        "inchikey": "IUCNQFHEWLYECJ-BAJWHMIOSA-K",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.0,
        "name": "Atractyloside",
        "notes": [
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        "pka": "1:3:3.93;1:9:19.71;1:38:14.58;1:41:-1.67;1:44:-2.29;2:1:3.09;3:1:3.09",
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        "smiles": "C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O.[K+].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baliospermin",
        "abstract_compound": null,
        "aliases": [
            "Name: Baliospermin",
            "KEGG: C09065"
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        "mass": 562.0,
        "name": "Baliospermin",
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        "pka": "1:19:13.93;1:26:13.24;1:27:14.52;1:29:11.64",
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        "smiles": "CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cafestol",
        "abstract_compound": null,
        "aliases": [
            "Name: CCRIS 1518; Cafestol; cafesterol; cafestol",
            "KEGG: C09066",
            "MetaCyc: CPD-16466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd05962",
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        "mass": 316.0,
        "name": "Cafestol",
        "notes": [
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        "pka": "1:22:15.31;1:23:13.69",
        "pkb": "1:16:-2.75;1:22:-3.08;1:23:-3.33",
        "smiles": "C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Callicarpone",
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        "aliases": [
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            "KEGG: C09067"
        ],
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        "comprised_of": null,
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        "formula": "C20H28O4",
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        "linked_compound": null,
        "mass": 332.0,
        "name": "Callicarpone",
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        "pka": "1:10:13.99",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Candletoxin A",
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        "aliases": [
            "Name: Candletoxin A",
            "KEGG: C09068"
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        "charge": 0,
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        "mass": 608.0,
        "name": "Candletoxin A",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Carnosol",
        "abstract_compound": null,
        "aliases": [
            "Name: Carnosol",
            "KEGG: C09069"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd05965",
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        "mass": 330.0,
        "name": "Carnosol",
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        "pka": "1:16:9.19;1:21:12.85",
        "pkb": "1:11:-7.19;1:16:-6.38;1:21:-6.05",
        "smiles": "CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caryoptin",
        "abstract_compound": null,
        "aliases": [
            "Name: Caryoptin",
            "KEGG: C09070"
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        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Caryoptin",
        "notes": [
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        "pka": "",
        "pkb": "1:8:-3.93;1:23:-4.47;1:25:-7.01;1:28:-6.54;1:30:-7.49;1:34:-5.09",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cascarillin",
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        "aliases": [
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            "KEGG: C09071"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.72,
        "formula": "C22H32O7",
        "id": "cpd05967",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Cascarillin",
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        "pka": "1:18:13.37;1:21:14.06;1:22:14.99",
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        "smiles": "CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@](C=O)(C[C@@H](O)c2ccoc2)[C@@H]1C",
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    },
    {
        "abbreviation": "2,7,11-Cembratrien-4,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7,11-Cembratrien-4,6-diol; 2,7,11-cembratriene-4,6-diol, alpha-isomer; alpha-cembratriene-4,6-diol",
            "KEGG: C09072",
            "MetaCyc: CPD-18857"
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        "deltagerr": 3.39,
        "formula": "C20H34O2",
        "id": "cpd05968",
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        "linked_compound": null,
        "mass": 306.0,
        "name": "2,7,11-Cembratrien-4,6-diol",
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        "smiles": "C/C1=C\\[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chasmanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chasmanthin",
            "KEGG: C09073"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 374.0,
        "name": "Chasmanthin",
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        "pka": "1:10:11.08",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Clerodendrin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Clerodendrin A",
            "KEGG: C09074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -380.12,
        "deltagerr": 7.61,
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        "mass": 606.0,
        "name": "Clerodendrin A",
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        "pka": "1:21:14.07",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Clerodin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Deoxycaryoptinol; Clerodin",
            "KEGG: C09075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -201.27,
        "deltagerr": 7.48,
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        "mass": 434.0,
        "name": "Clerodin",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Coleonol",
        "abstract_compound": null,
        "aliases": [
            "Name: Coleonol; Colforsin; Forskolin",
            "KEGG: C09076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -239.4,
        "deltagerr": 9.31,
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        "linked_compound": null,
        "mass": 410.0,
        "name": "Coleonol",
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        "pka": "1:13:19.45;1:17:13.75;1:21:14.74;1:22:11.57",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Columbin",
        "abstract_compound": null,
        "aliases": [
            "Name: Columbin",
            "KEGG: C09077"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 358.0,
        "name": "Columbin",
        "notes": [
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        "abbreviation": "Cyathin A3",
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            "Name: Daphnetoxin",
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        "abbreviation": "7beta,12alpha-Dihydroxykaurenolide",
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            "Name: 7beta,12alpha-Dihydroxykaurenolide",
            "KEGG: C09081"
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        "abbreviation": "Borreverine",
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            "Name: Borreverine",
            "KEGG: C09082"
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        "name": "Borreverine",
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        "abbreviation": "Brevicolline",
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            "KEGG: C09083"
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            "EQU"
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        "smiles": "Cc1ncc([C@@H]2CCC[NH+]2C)c2c1[nH]c1ccccc12",
        "source": "Primary Database"
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        "abbreviation": "Brucine",
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        "aliases": [
            "Name: Brucine",
            "KEGG: C09084"
        ],
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        "name": "Brucine",
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        "abbreviation": "Calebassone",
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            "KEGG: C09085"
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        "source": "Primary Database"
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    {
        "abbreviation": "Diterpenoid EF-D",
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        "name": "Diterpenoid EF-D",
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        "smiles": "CCC(C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diterpenoid SP-II",
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            "Name: Diterpenoid SP-II",
            "KEGG: C09087"
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        "name": "Diterpenoid SP-II",
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        "smiles": "C[C@@]12CCC[C@@](C)(C(=O)[O-])[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3",
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    {
        "abbreviation": "Callichiline",
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            "Name: Callichiline",
            "KEGG: C09088"
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        "name": "Callichiline",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Elaeagnine",
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        "aliases": [
            "Name: Calligonine; Elaeagnine; Tetrahydroharman",
            "KEGG: C09089"
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        "charge": 1,
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        "mass": 186.0,
        "name": "Elaeagnine",
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        "pkb": "1:12:9.16",
        "smiles": "C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21",
        "source": "Primary Database"
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        "abbreviation": "Enmein",
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            "Name: Enmein",
            "KEGG: C09090"
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        "comprised_of": null,
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        "mass": 362.0,
        "name": "Enmein",
        "notes": [
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        "pka": "1:20:12.14;1:25:14.62",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Euphorbia factor Ti2",
        "abstract_compound": null,
        "aliases": [
            "Name: Euphorbia factor Ti2",
            "KEGG: C09091"
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        "linked_compound": null,
        "mass": 538.0,
        "name": "Euphorbia factor Ti2",
        "notes": [
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        "pka": "1:13:13.92;1:27:16.96",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferruginol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferruginol; abieta-8,11,13-trien-12-ol; ferruginol",
            "KEGG: C09092",
            "MetaCyc: CPD-16534"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.71,
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        "mass": 286.0,
        "name": "Ferruginol",
        "notes": [
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        "pka": "1:15:10.80",
        "pkb": "1:15:-5.20",
        "smiles": "CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2",
        "source": "Primary Database"
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    {
        "abbreviation": "Fusicoccin H",
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            "Name: Fusicoccin H",
            "KEGG: C09093"
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        "linked_compound": null,
        "mass": 482.0,
        "name": "Fusicoccin H",
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    },
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        "abbreviation": "Geranylgeraniol",
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        "aliases": [
            "Name: 2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl-; Geranylgeraniol; geranylgeraniol; gernaylgeraniol; tetraprenol; trans,trans,trans-geranylgeraniol",
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            "KEGG: C09094",
            "MetaCyc: CPD-9087",
            "PlantCyc: CPD-9087"
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        "mass": 290.0,
        "name": "Geranylgeraniol",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gnidicin",
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        "aliases": [
            "Name: Gnidicin",
            "KEGG: C09095"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 628.0,
        "name": "Gnidicin",
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        "pka": "1:19:11.65;1:25:13.33;1:30:14.36",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gnididin",
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        "aliases": [
            "Name: Gnididin",
            "KEGG: C09096"
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        "mass": 648.0,
        "name": "Gnididin",
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        "pka": "1:19:11.65;1:26:13.33;1:34:14.36",
        "pkb": "1:4:-4.39;1:14:-5.51;1:16:-3.88;1:19:-4.24;1:21:-4.90;1:26:-3.86;1:27:-6.25;1:34:-3.15",
        "smiles": "C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calycanthidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Calycanthidine",
            "KEGG: C09097"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 138.19,
        "deltagerr": 7.15,
        "formula": "C23H29N4",
        "id": "cpd05993",
        "inchikey": "GSQUXSFTXJRLQJ-LUKWVAJMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Calycanthidine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.86",
        "pkb": "1:11:-3.46;1:12:7.75;1:16:-0.90;1:17:6.70",
        "smiles": "CN1c2ccccc2[C@@]2([C@]34CCN(C)[C@H]3Nc3ccccc34)CC[NH+](C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Canthin-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one; Canthin-6-one",
            "KEGG: C09098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8N2O",
        "id": "cpd05994",
        "inchikey": "ZERVJPYNQLONEK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Canthin-6-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:3.71;1:13:-5.24",
        "smiles": "O=c1ccc2nccc3c4ccccc4n1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prunin",
        "abstract_compound": null,
        "aliases": [
            "Name: Naringenin 7-O-beta-D-glucoside; Prunin; naringenin 7-O-beta-D-glucoside; prunin",
            "CornCyc: NARINGENIN-7-O-BETA-D-GLUCOSIDE",
            "KEGG: C09099",
            "MetaCyc: NARINGENIN-7-O-BETA-D-GLUCOSIDE",
            "PlantCyc: NARINGENIN-7-O-BETA-D-GLUCOSIDE",
            "PoplarCyc: NARINGENIN-7-O-BETA-D-GLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.32,
        "deltagerr": 2.44,
        "formula": "C21H22O10",
        "id": "cpd05995",
        "inchikey": "DLIKSSGEMUFQOK-SFTVRKLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Prunin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.98;1:17:9.53;1:19:8.58;1:28:13.20;1:29:14.40;1:30:12.20;1:31:14.99",
        "pkb": "1:17:-5.96;1:19:-5.11;1:22:-4.40;1:28:-3.65;1:29:-3.68;1:30:-3.95;1:31:-2.98",
        "smiles": "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caracurine V",
        "abstract_compound": null,
        "aliases": [
            "Name: Caracurine V",
            "KEGG: C09100"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H42N4O2",
        "id": "cpd05996",
        "inchikey": "CIRUUTNLDXXBKU-HCKBHOMASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Caracurine V",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-6.99;1:18:-4.12;1:20:9.81;1:29:-8.92;1:40:-4.77;1:42:9.21",
        "smiles": "C1=C2C[NH+]3CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@H]35)[C@@H](OC1)N1c2ccccc2[C@@]23CC[NH+]4CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@H]43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gnididilatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gnididilatin",
            "KEGG: C09101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H48O10",
        "id": "cpd05997",
        "inchikey": "MAKBJYBPYTYDBJ-OMLIOTFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Gnididilatin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.65;1:26:13.33;1:33:14.36",
        "pkb": "1:4:-4.37;1:14:-5.52;1:16:-3.86;1:19:-4.24;1:21:-4.89;1:26:-3.86;1:27:-6.25;1:33:-3.15",
        "smiles": "C=C(C)[C@@]12OC3(CCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gniditrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gniditrin",
            "KEGG: C09102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H42O10",
        "id": "cpd05998",
        "inchikey": "NEIGQRKMHFDLTK-YUPNYMRISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.0,
        "name": "Gniditrin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.65;1:26:13.33;1:34:14.36",
        "pkb": "1:4:-4.39;1:14:-5.51;1:16:-3.88;1:19:-4.24;1:21:-4.90;1:26:-3.86;1:27:-6.25;1:34:-3.15",
        "smiles": "C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grayanotoxin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Grayanotoxin I; Rhodotoxine",
            "KEGG: C09103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H36O7",
        "id": "cpd05999",
        "inchikey": "NXCYBYJXCJWMRY-XNELDADBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Grayanotoxin I",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.31;1:19:14.09;1:22:14.87;1:27:13.06;1:29:14.51",
        "pkb": "1:14:-3.26;1:16:-7.00;1:19:-3.60;1:22:-2.97;1:27:-2.94;1:29:-3.04",
        "smiles": "CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hallactone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Hallactone A",
            "KEGG: C09104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22O6",
        "id": "cpd06000",
        "inchikey": "WXJASYTWXBVSQZ-UOMNFSLCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Hallactone A",
        "notes": [
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        ],
        "pka": "1:17:13.41",
        "pkb": "1:9:-4.23;1:17:-3.49;1:20:-6.74;1:25:-7.36",
        "smiles": "CC(C)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H]4O[C@@H]4[C@@]2(C)[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hallactone B",
        "abstract_compound": null,
        "aliases": [
            "Name: Hallactone B",
            "KEGG: C09105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O9S",
        "id": "cpd06001",
        "inchikey": "AVQGMZMZZORTNF-KTFIAZJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Hallactone B",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.14",
        "pkb": "1:4:-4.56;1:17:-3.61;1:20:-6.71;1:24:-3.95;1:30:-7.36",
        "smiles": "C[C@@]12C[C@@H]3O[C@@H]3[C@]3(C)C(=O)O[C@H]([C@H]4O[C@@]45C1=CC(=O)O[C@@H]5[C@@](C)(O)CS(C)(=O)=O)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carapanaubine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carapanaubine",
            "KEGG: C09106"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -121.34,
        "deltagerr": 4.63,
        "formula": "C23H29N2O6",
        "id": "cpd06002",
        "inchikey": "QIZNWMMOECVGAP-GHTUMPRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Carapanaubine",
        "notes": [
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        ],
        "pka": "1:10:13.26",
        "pkb": "1:6:10.34;1:11:-4.93;1:20:-5.33;1:24:-5.81;1:26:-4.48;1:29:-7.37",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Catharanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Catharanthine; catharanthine",
            "KEGG: C09107",
            "MetaCyc: CPD-7859",
            "PlantCyc: CPD-7859"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O2",
        "id": "cpd06003",
        "inchikey": "CMKFQVZJOWHHDV-BTSGLNRLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Catharanthine",
        "notes": [
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        ],
        "pka": "1:8:16.37",
        "pkb": "1:18:7.49;1:23:-7.64",
        "smiles": "CCC1=CC2C[N@H+]3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Huratoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Huratoxin",
            "KEGG: C09108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H48O8",
        "id": "cpd06004",
        "inchikey": "VWGORPXMXKBHER-GPLJIMSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Huratoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.65;1:24:13.33;1:27:14.36",
        "pkb": "1:4:-4.38;1:14:-3.87;1:16:-5.50;1:19:-4.24;1:21:-4.89;1:24:-3.86;1:25:-6.24;1:27:-3.15",
        "smiles": "C=C(C)[C@]12C[C@@H](C)[C@@]34OC(/C=C/C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hymatoxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Hymatoxin A",
            "KEGG: C09109"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O7S",
        "id": "cpd06005",
        "inchikey": "ITEVFNFZADKMQH-QBUATURESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.0,
        "name": "Hymatoxin A",
        "notes": [
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        ],
        "pka": "1:13:13.82;1:25:-1.64",
        "pkb": "1:13:-3.32;1:28:-7.13",
        "smiles": "C[C@]1(CCOS(=O)(=O)[O-])CC[C@@]2(O)C(=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ineketone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ineketone",
            "KEGG: C09110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.52,
        "deltagerr": 6.41,
        "formula": "C20H30O3",
        "id": "cpd06006",
        "inchikey": "BWRPYSJNBVBIRP-FLFBIERCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Ineketone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.68;1:14:13.87",
        "pkb": "1:11:-2.98;1:14:-3.25;1:16:-5.64",
        "smiles": "C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inflexin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,11beta-Diacetoxy-1alpha-hydroxykaura-16-ene-6,15-dione; Inflexin",
            "KEGG: C09111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H32O7",
        "id": "cpd06007",
        "inchikey": "YVMIOJMVICZZJA-UIZRKYKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Inflexin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.56;1:13:14.87",
        "pkb": "1:13:-2.85;1:14:-7.72;1:24:-7.16;1:27:-6.65;1:31:-5.12",
        "smiles": "C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]4(C)[C@@H]2[C@H](O)C[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ingenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ingenol",
            "KEGG: C09112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O5",
        "id": "cpd06008",
        "inchikey": "VEBVPUXQAPLADL-POYOOMFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Ingenol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.20;1:14:14.45;1:17:12.14;1:18:13.73;1:20:15.21",
        "pkb": "1:14:-3.53;1:17:-4.02;1:18:-3.56;1:20:-2.76;1:25:-7.76",
        "smiles": "CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ingenol 3,20-dibenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ingenol 3,20-dibenzoate",
            "KEGG: C09113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H36O7",
        "id": "cpd06009",
        "inchikey": "GIMKEHNOTHXONN-NXBFFCPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "Ingenol 3,20-dibenzoate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.98;1:20:12.13;1:21:14.05",
        "pkb": "1:16:-7.13;1:20:-4.04;1:21:-3.56;1:28:-7.87;1:30:-6.58",
        "smiles": "CC1=C[C@]23C(=O)[C@@H](C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inumakilactone A glycoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Inumakilactone A glycoside",
            "KEGG: C09114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H30O13",
        "id": "cpd06010",
        "inchikey": "QGWDZDZECYBAPW-KPCMHIKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.0,
        "name": "Inumakilactone A glycoside",
        "notes": [
            "GC"
        ],
        "pka": "1:29:13.58;1:32:12.18;1:35:14.45;1:36:13.02;1:37:15.04",
        "pkb": "1:4:-4.30;1:16:-4.78;1:21:-3.82;1:29:-3.49;1:32:-3.95;1:35:-3.68;1:36:-3.65;1:37:-2.98",
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        "smiles": "C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O",
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        "abbreviation": "Archangelicin",
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        "aliases": [
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            "KEGG: C09116"
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        "name": "Archangelicin",
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        "pkb": "1:11:-7.38;1:12:-4.90;1:20:-6.43;1:28:-6.90",
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        "abbreviation": "Isodonal",
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            "KEGG: C09117"
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    },
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        "abbreviation": "Isopimaric acid",
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            "Name: IpA; Isopimaric acid; isopimarate; isopimaric acid",
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            "KEGG: C09118",
            "MetaCyc: CPD-8729",
            "PlantCyc: CPD-8729"
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        "name": "Isopimaric acid",
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        "abbreviation": "Jatrophatrione",
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            "KEGG: C09119"
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        "abbreviation": "Jatrophone",
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        "smiles": "CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\\C3=C[C@H](C)C[C@]3(O2)C1=O",
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    {
        "abbreviation": "Jodrellin A",
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            "KEGG: C09121"
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        "name": "Jodrellin A",
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    },
    {
        "abbreviation": "Kansuinine B",
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        "name": "Kansuinine B",
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        "source": "Primary Database"
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    {
        "abbreviation": "Athamantin",
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            "Name: Athamantin",
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        "source": "Primary Database"
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        "abbreviation": "2-Ketoepimanool",
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        "formula": "C20H32O2",
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        "source": "Primary Database"
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        "abbreviation": "Lathyrol",
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            "KEGG: C09125"
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        "formula": "C20H30O4",
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    },
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        "abbreviation": "Genistin",
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        "aliases": [
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        "comprised_of": null,
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        "name": "Genistin",
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    {
        "abbreviation": "Mancinellin",
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        "aliases": [
            "Name: Mancinellin",
            "KEGG: C09127"
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        "formula": "C36H52O8",
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        "pka": "1:30:13.93;1:36:13.24;1:38:11.64;1:44:14.52",
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        "smiles": "CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Marrubiin",
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        "aliases": [
            "Name: Marrubiin; marrubiin",
            "KEGG: C09128",
            "MetaCyc: CPD-20439"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "Marrubiin",
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    {
        "abbreviation": "Catharine",
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        "abbreviation": "Ceceline",
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        "name": "Ceceline",
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        "pka": "1:6:13.61;1:23:9.98",
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    {
        "abbreviation": "Chanoclavine-I",
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        "aliases": [
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            "KEGG: C09131"
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        "smiles": "C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\\C)CO",
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        "abbreviation": "Mascaroside",
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        "aliases": [
            "Name: Mascaroside",
            "KEGG: C09132"
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        "name": "Mascaroside",
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        "pka": "1:3:12.74;1:10:12.11;1:13:14.49;1:14:13.30;1:15:15.28;1:25:16.16;1:28:14.86;1:37:14.07",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Chimonanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Chimonanthine",
            "KEGG: C09133"
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        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 7.07,
        "formula": "C22H27N4",
        "id": "cpd06029",
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        "mass": 346.0,
        "name": "(-)-Chimonanthine",
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        "pka": "1:9:15.86;1:21:15.86",
        "pkb": "1:9:-0.61;1:12:7.58;1:21:-1.31;1:24:6.60",
        "smiles": "CN1CC[C@@]2([C@@]34CC[NH+](C)[C@@H]3Nc3ccccc34)c3ccccc3N[C@@H]12",
        "source": "Primary Database"
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        "abbreviation": "Mezerein",
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        "aliases": [
            "Name: Mezerein",
            "KEGG: C09134"
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        "abbreviation": "Nagilactone C",
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        "smiles": "C=C(C)[C@H]1C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC1",
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        "abbreviation": "Byakangelicin",
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        "abbreviation": "Cryptolepine",
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        "abbreviation": "12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate",
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        "abbreviation": "C-Curarine",
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        "abbreviation": "Ophiobolin A",
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        "abbreviation": "Eburnamine",
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        "abbreviation": "Oryzalexin A",
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        "abbreviation": "Croton factor F1",
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        "abbreviation": "Ellipticine",
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        "source": "Primary Database"
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            "Name: Phorbol",
            "KEGG: C09155"
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        "name": "Phorbol",
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        "source": "Primary Database"
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        "abbreviation": "Epivoacorine",
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            "Name: Epivoacorine",
            "KEGG: C09156"
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        "name": "Epivoacorine",
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        "pkb": "1:18:7.49;1:24:-7.28;1:43:8.21;1:48:-7.88;1:50:-5.05;1:52:-2.70",
        "smiles": "C/C=C1/C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CC[N@H+]3C[C@H]4C[C@H]([C@@H](C)O)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phorbol 12-tiglate 13-decanoate",
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        "aliases": [
            "Name: Phorbol 12-tiglate 13-decanoate",
            "KEGG: C09157"
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    {
        "abbreviation": "Calophyllolide",
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            "Name: Calophyllolide",
            "KEGG: C09158"
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        "name": "Calophyllolide",
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    },
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        "abbreviation": "(+)-Pimaric acid",
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        "aliases": [
            "Name: (+)-Pimaric acid; Dextropimaric acid",
            "KEGG: C09159"
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        "smiles": "C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
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        "abbreviation": "Ergine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ergine; Lysergamide",
            "KEGG: C09160"
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        "comprised_of": null,
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        "smiles": "C[NH+]1C[C@H](C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
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    {
        "abbreviation": "Pimelea factor P2",
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            "KEGG: C09161"
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        "name": "Pimelea factor P2",
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        "source": "Primary Database"
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    {
        "abbreviation": "Ergocornine",
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            "Name: Ergocornine",
            "KEGG: C09162"
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        "deltagerr": 10000000.0,
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        "mass": 561.0,
        "name": "Ergocornine",
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    {
        "abbreviation": "Pisiferic acid",
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        "name": "Pisiferic acid",
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        "smiles": "CC(C)c1cc2c(cc1O)[C@@]1(C(=O)[O-])CCCC(C)(C)[C@@H]1CC2",
        "source": "Primary Database"
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    {
        "abbreviation": "Ergocristine",
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            "KEGG: C09164"
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        "mass": 609.0,
        "name": "Ergocristine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Chalepensin",
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            "KEGG: C09165"
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        "smiles": "C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O",
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        "abbreviation": "Plaunol B",
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        "name": "Plaunol B",
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        "smiles": "C=C1C[C@H]2OC(=O)C3=CCC[C@H]([C@@]14C[C@@H](c1ccoc1)OC4=O)[C@]32CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ergosine",
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            "Name: Ergosine",
            "KEGG: C09167"
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        "charge": 1,
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        "pkb": "1:4:-7.10;1:5:-5.12;1:18:-3.41;1:21:-2.78;1:25:7.78",
        "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)C(=O)N12",
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    {
        "abbreviation": "Plaunol D",
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        "aliases": [
            "Name: Plaunol D",
            "KEGG: C09168"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 374.0,
        "name": "Plaunol D",
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        "source": "Primary Database"
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    {
        "abbreviation": "Pleuromutilin",
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            "KEGG: C09169"
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        "comprised_of": null,
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        "mass": 378.0,
        "name": "Pleuromutilin",
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    {
        "abbreviation": "Eseramine",
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        "abbreviation": "Podocarpic acid",
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        "name": "Podocarpic acid",
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        "abbreviation": "Podolactone B",
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        "mass": 394.0,
        "name": "Podolactone B",
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        "source": "Primary Database"
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            "Name: Podolide",
            "KEGG: C09173"
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        "name": "Podolide",
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        "abbreviation": "Ponalactone A",
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        "abbreviation": "Portulal",
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        "source": "Primary Database"
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    {
        "abbreviation": "Eseridine",
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            "Name: Eseridine",
            "KEGG: C09176"
        ],
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        "source": "Primary Database"
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        "abbreviation": "Premarrubiin",
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            "MetaCyc: CPD-20440"
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        "abbreviation": "Resiniferonol",
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            "KEGG: C09178"
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        "abbreviation": "Resiniferatoxin",
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        "aliases": [
            "Name: RTX; Resiniferatoxin",
            "KEGG: C09179"
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        "mass": 628.0,
        "name": "Resiniferatoxin",
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        "abbreviation": "Rhodojaponin IV",
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            "KEGG: C09180"
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        "name": "Rhodojaponin IV",
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    },
    {
        "abbreviation": "Chartreusin",
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            "Name: Chartreusin",
            "KEGG: C09181"
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        "abbreviation": "Royleanone",
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        "smiles": "CC(C)C1=C([O-])C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Sclareol",
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            "Name: (13R)-Labd-14-ene-8alpha,13-diol; Sclareol; labd-14-ene-8,13-diol; sclareol",
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            "MetaCyc: CPD-10110"
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        "name": "Sclareol",
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        "abbreviation": "Shikodonin",
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            "KEGG: C09184"
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        "name": "Shikodonin",
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        "abbreviation": "Simplexin",
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        "name": "Simplexin",
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        "abbreviation": "Sorgolactone",
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            "KEGG: C09186",
            "MetaCyc: CPD-14659"
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        "abbreviation": "Evodiamine",
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        "mass": 303.0,
        "name": "Evodiamine",
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        "smiles": "CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21",
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        "abbreviation": "Spruceanol",
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        "abbreviation": "Stevioside",
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        "abbreviation": "Strigol",
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            "KEGG: C09190",
            "MetaCyc: CPD-14655",
            "iRS1563: M_C09190_c",
            "iRS1597: C09190_c"
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        "abbreviation": "Fruticosonine",
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            "KEGG: C09191"
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        "name": "Fruticosonine",
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        "abbreviation": "Synaptolepis factor K1",
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        "name": "Synaptolepis factor K1",
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        "smiles": "C=C(C)[C@]12C[C@@H](C)[C@@]34OC5(/C=C\\CCCCCCCCCCCCC[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gabunamine",
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        "aliases": [
            "Name: Gabunamine",
            "KEGG: C09193"
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        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.0,
        "name": "Gabunamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:16.50;1:37:15.53",
        "pkb": "1:19:8.24;1:24:-7.89;1:26:-4.98;1:44:8.85;1:50:-7.29",
        "smiles": "C/C=C1/C[NH2+][C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4c5c([nH]c4cc3OC)[C@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]3[N@@H+](CC5)C4)C[C@@H]1C2C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxodione",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxodione",
            "KEGG: C09194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.02,
        "deltagerr": 4.06,
        "formula": "C20H26O3",
        "id": "cpd06090",
        "inchikey": "FNNZMRSRVYUVQT-AZUAARDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Taxodione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.60",
        "pkb": "1:14:-3.53;1:15:-5.80;1:20:-9.52",
        "smiles": "CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gabunine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gabunine",
            "KEGG: C09195"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H52N4O5",
        "id": "cpd06091",
        "inchikey": "XVSWNFDALFLWFM-WNZMBYOVSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.0,
        "name": "Gabunine",
        "notes": [
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        "pka": "1:11:15.56;1:33:16.78",
        "pkb": "1:18:8.84;1:24:-7.29;1:43:8.23;1:48:-7.89;1:50:-5.01",
        "smiles": "C/C=C1/C[NH2+][C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CC[N@H+]3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxodone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,11-Dihydroxyabieta-7,9(11),13-trien-12-one; Taxodone",
            "KEGG: C09196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.03,
        "deltagerr": 4.0,
        "formula": "C20H28O3",
        "id": "cpd06092",
        "inchikey": "QEAIMIKGLGBTSA-ADLFWFRXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Taxodone",
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        "pka": "1:14:9.75;1:15:19.86",
        "pkb": "1:14:-3.46;1:15:-0.67;1:20:-7.12",
        "smiles": "CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geissoschizoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (16alpha)-Curan-17-ol; Geissoschizoline",
            "KEGG: C09197"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27N2O",
        "id": "cpd06093",
        "inchikey": "FAQGZHFLASTWAV-RWANUPMISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Geissoschizoline",
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        "pka": "1:18:19.78;1:20:15.41",
        "pkb": "1:11:10.69;1:18:2.63;1:20:-2.62",
        "smiles": "CC[C@@H]1C[NH+]2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@H]24",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terpenoid EA-I",
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        "aliases": [
            "Name: 22,23,24,25-Tetradehydro-simplexin; Excoecariatoxin; Simplexin, 22,23,24,25-tetradehydro-; Terpenoid EA-I",
            "KEGG: C09198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H40O8",
        "id": "cpd06094",
        "inchikey": "CZCPFHFUOUQBDL-NBYZGKQKSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "Terpenoid EA-I",
        "notes": [
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        "pka": "1:19:11.65;1:24:13.33;1:29:14.36",
        "pkb": "1:4:-4.38;1:14:-5.50;1:16:-3.87;1:19:-4.24;1:21:-4.89;1:24:-3.86;1:25:-6.24;1:29:-3.15",
        "smiles": "C=C(C)[C@]12C[C@@H](C)[C@@]34OC(/C=C/C=C/CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geissospermine",
        "abstract_compound": null,
        "aliases": [
            "Name: Geissospermine",
            "KEGG: C09200"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H49N4O3",
        "id": "cpd06095",
        "inchikey": "ISDWYSGTYITCHG-OCNKQYNFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 632.0,
        "name": "Geissospermine",
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        "pka": "1:42:16.37",
        "pkb": "1:8:-8.29;1:13:10.63;1:19:-4.43;1:28:6.26;1:43:-6.85",
        "smiles": "C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](C(=O)OC)[C@@H]1OC[C@H]2[C@H]3C[C@@H]4[NH+](CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tinyatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tinyatoxin",
            "KEGG: C09201"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C36H38O8",
        "id": "cpd06096",
        "inchikey": "WWZMXEIBZCEIFB-BNTGGEEQSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 598.0,
        "name": "Tinyatoxin",
        "notes": [
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        "pka": "1:18:12.60;1:44:9.50",
        "pkb": "1:4:-4.80;1:14:-4.07;1:18:-3.85;1:20:-5.47;1:22:-6.15;1:43:-7.15;1:44:-5.96",
        "smiles": "C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)cc1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tripdiolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tripdiolide; Triptodiolide",
            "KEGG: C09202"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O7",
        "id": "cpd06097",
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        "linked_compound": null,
        "mass": 376.0,
        "name": "Tripdiolide",
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        "pka": "1:15:12.47;1:21:13.10;1:22:14.41",
        "pkb": "1:5:-4.81;1:8:-3.79;1:15:-3.83;1:16:-4.30;1:22:-3.11;1:27:-6.97",
        "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)C[C@H](O)C4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelsemicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelsemicine",
            "KEGG: C09203"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27N2O4",
        "id": "cpd06098",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 359.0,
        "name": "Gelsemicine",
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        "pka": "",
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        "smiles": "CC[C@H]1[NH2+][C@H]2C[C@@]3(C(=O)N(OC)c4cc(OC)ccc43)[C@H]3C[C@@H]1[C@@H]2CO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triptolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Triptolide",
            "KEGG: C09204"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O6",
        "id": "cpd06099",
        "inchikey": "DFBIRQPKNDILPW-CIVMWXNOSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Triptolide",
        "notes": [
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        "pka": "1:15:12.54;1:21:13.30",
        "pkb": "1:5:-4.81;1:8:-3.79;1:15:-3.83;1:16:-4.30;1:26:-6.89",
        "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zoapatanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Zoapatanol",
            "KEGG: C09205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 256.73,
        "deltagerr": 2.01,
        "formula": "C20H34O4",
        "id": "cpd06100",
        "inchikey": "XRDHAXIOHKTIGF-JECBFZOVSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Zoapatanol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.98;1:18:15.53;1:19:16.29",
        "pkb": "1:2:-4.21;1:8:-3.24;1:18:-2.53;1:20:-7.48",
        "smiles": "CC(C)=CCC(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cichoriin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(beta-D-Glucopyranosyloxy)-6-hydroxy-2H-1-benzopyran-2-one; Cichoriin; Cichorioside; cichoriin",
            "KEGG: C09206",
            "MetaCyc: CPD-14429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.63,
        "deltagerr": 2.39,
        "formula": "C15H16O9",
        "id": "cpd06101",
        "inchikey": "WNBCMONIPIJTSB-TVKJYDDYSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 340.0,
        "name": "Cichoriin",
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        "pka": "1:13:9.69;1:19:12.20;1:22:14.42;1:23:13.20;1:24:15.03",
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        "smiles": "O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelsemine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelsemine",
            "KEGG: C09207"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N2O2",
        "id": "cpd06102",
        "inchikey": "NFYYATWFXNPTRM-ICFOCEFXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Gelsemine",
        "notes": [
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        "pka": "1:11:13.10",
        "pkb": "1:1:-6.08;1:18:9.79;1:19:-3.73",
        "smiles": "C=C[C@]12C[NH+](C)[C@@H]3[C@H]4CO[C@H](CC41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haplophytine",
        "abstract_compound": null,
        "aliases": [
            "Name: Haplophytine",
            "KEGG: C09208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H40N4O7",
        "id": "cpd06103",
        "inchikey": "SFSFAWRKKRGBKI-ZLEWMSNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Haplophytine",
        "notes": [
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        ],
        "pka": "1:19:8.51",
        "pkb": "1:5:5.22;1:18:-3.91;1:19:-6.21;1:27:3.86;1:40:-1.45;1:44:-8.48;1:45:-9.26;1:46:-7.07",
        "smiles": "COc1c([C@@]23CCN(C)[C@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N(C)[C@@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Harman",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-2-carboline; Harman; aribin; aribine; harman; locuturine",
            "KEGG: C09209",
            "MetaCyc: CPD66-92"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.72,
        "deltagerr": 1.98,
        "formula": "C12H10N2",
        "id": "cpd06104",
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        "is_core": 1,
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        "mass": 182.0,
        "name": "Harman",
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            "GC",
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            "EQU"
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        "pka": "1:7:13.72",
        "pkb": "1:12:5.97",
        "smiles": "Cc1nccc2c1[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Columbianetin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-columbianetin; (-)-Columbianetin; (R)-Columbianetin; Columbianetin",
            "AraCyc: CPD-9799",
            "KEGG: C09210",
            "MetaCyc: CPD-9799",
            "PlantCyc: CPD-9799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.77,
        "deltagerr": 2.87,
        "formula": "C14H14O4",
        "id": "cpd06105",
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        "linked_compound": null,
        "mass": 246.0,
        "name": "Columbianetin",
        "notes": [
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        ],
        "pka": "1:18:14.30",
        "pkb": "1:9:-6.96;1:12:-4.88;1:18:-3.11",
        "smiles": "CC(C)(O)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hodgkinsine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hodgkinsine",
            "KEGG: C09211"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 190.9,
        "deltagerr": 10.59,
        "formula": "C33H39N6",
        "id": "cpd06106",
        "inchikey": "DPVWJPVYOXKFRQ-BDMNMGLZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Hodgkinsine",
        "notes": [
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        ],
        "pka": "1:6:15.42;1:19:14.69;1:31:15.86",
        "pkb": "1:1:6.31;1:6:-1.22;1:14:6.89;1:19:-2.75;1:26:7.61;1:31:-0.62",
        "smiles": "CN1CC[C@]2(c3cccc4c3N[C@@H]3N(C)CC[C@]43[C@@]34CC[NH+](C)[C@@H]3Nc3ccccc34)c3ccccc3N[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Hydroxycanthin-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Hydroxycanthin-6-one",
            "KEGG: C09212"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8N2O2",
        "id": "cpd06107",
        "inchikey": "KXFAUPPCQVBDBN-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "11-Hydroxycanthin-6-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.87",
        "pkb": "1:10:4.63;1:13:-5.15;1:18:-5.66",
        "smiles": "O=c1ccc2nccc3c4c(O)cccc4n1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lenticin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hypaphorine; Lenticin",
            "KEGG: C09213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.7,
        "deltagerr": 2.51,
        "formula": "C14H18N2O2",
        "id": "cpd06108",
        "inchikey": "AOHCBEAZXHZMOR-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Lenticin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.09;1:18:3.60",
        "pkb": "",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Ibogaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ibogaine",
            "KEGG: C09214"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27N2O",
        "id": "cpd06109",
        "inchikey": "HSIBGVUMFOSJPD-NXWOVTFFSA-O",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Ibogaine",
        "notes": [
            "GC"
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        "pka": "1:9:17.08",
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        "smiles": "CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@H+](C2)[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ibogamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ibogamine",
            "KEGG: C09215"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2",
        "id": "cpd06110",
        "inchikey": "LRLCVRYKAFDXKU-DYIBVVGTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Ibogamine",
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            "GC"
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        "pka": "1:9:16.81",
        "pkb": "1:19:9.07",
        "smiles": "CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+](C2)[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daphnoretin",
        "abstract_compound": null,
        "aliases": [
            "Name: Daphnoretin",
            "KEGG: C09216"
        ],
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        "deltagerr": 3.51,
        "formula": "C19H12O7",
        "id": "cpd06111",
        "inchikey": "JRHMMVBOTXEHGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 352.0,
        "name": "Daphnoretin",
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            "GC",
            "EQ"
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        "pkb": "1:11:-5.57;1:12:-4.78;1:13:-8.13;1:14:-6.37;1:26:-6.95",
        "smiles": "COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Isoajmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoajmaline",
            "KEGG: C09217"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C20H27N2O2",
        "id": "cpd06112",
        "inchikey": "CJDRUOGAGYHKKD-JZQIZOIBSA-O",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 327.0,
        "name": "Isoajmaline",
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            "GC"
        ],
        "pka": "1:19:13.28;1:24:14.33",
        "pkb": "1:7:0.38;1:11:7.20;1:19:-3.53;1:24:-3.11",
        "smiles": "CC[C@H]1[C@H](O)[NH+]2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1C3[C@H]5O",
        "source": "Primary Database"
    },
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        "abbreviation": "Vinrosidine",
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        "aliases": [
            "Name: Leurosidine; Vinrosidine",
            "KEGG: C09218"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C46H60N4O9",
        "id": "cpd06113",
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        "linked_compound": null,
        "mass": 811.0,
        "name": "Vinrosidine",
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        "pkb": "1:6:8.86;1:8:-1.59;1:16:-4.61;1:26:-6.87;1:33:-7.47;1:51:8.26;1:57:-3.06",
        "smiles": "CC[C@@]1(O)C[C@H]2C[N@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leurosine",
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        "aliases": [
            "Name: Leurosine; Vinleurosine",
            "KEGG: C09219"
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        "comprised_of": null,
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        "formula": "C46H58N4O9",
        "id": "cpd06114",
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        "linked_compound": null,
        "mass": 809.0,
        "name": "Leurosine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Mahanimbine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-3,11-Dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole; Mahanimbine",
            "KEGG: C09220"
        ],
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        "name": "Mahanimbine",
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            "EQU"
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        "pkb": "1:10:-4.92",
        "smiles": "CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melosatin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Melosatin A",
            "KEGG: C09221"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.35,
        "formula": "C21H23NO4",
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        "name": "Melosatin A",
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            "EQU"
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        "smiles": "COc1cc(CCCCCc2ccccc2)c2c(c1OC)NC(=O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melosatin B",
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        "aliases": [
            "Name: Melosatin B",
            "KEGG: C09222"
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        "deltagerr": 1.77,
        "formula": "C19H19NO2",
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            "EQU"
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        "pkb": "1:21:-5.33",
        "smiles": "O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O",
        "source": "Primary Database"
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        "abbreviation": "Mesembrenone",
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        "aliases": [
            "Name: Mesembrenone",
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        "linked_compound": null,
        "mass": 287.0,
        "name": "Mesembrenone",
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        "pka": "1:7:18.86",
        "pkb": "1:6:8.04;1:16:-6.07;1:18:-5.51;1:19:-4.91",
        "smiles": "COc1ccc([C@@]23C=CC(=O)C[C@@H]2[NH+](C)CC3)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesembrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mesembrine",
            "KEGG: C09224"
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        "formula": "C17H24NO3",
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        "name": "Mesembrine",
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        "pka": "1:7:18.92",
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        "smiles": "COc1ccc([C@@]23CCC(=O)C[C@@H]2[NH+](C)CC3)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesembrinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Mesembrinol",
            "KEGG: C09225"
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        "formula": "C17H26NO3",
        "id": "cpd06120",
        "inchikey": "KPMLOZVRLWHOBN-COXVUDFISA-O",
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        "mass": 291.0,
        "name": "Mesembrinol",
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        "smiles": "COc1ccc([C@@]23CC[C@@H](O)C[C@@H]2[NH+](C)CC3)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mitragynine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mitragynine",
            "KEGG: C09226"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 3.1,
        "formula": "C23H31N2O4",
        "id": "cpd06121",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 398.0,
        "name": "Mitragynine",
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        "pka": "1:1:16.67",
        "pkb": "1:12:7.04;1:22:-4.71;1:25:-7.36;1:28:-5.34",
        "smiles": "CC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mitraphylline",
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        "aliases": [
            "Name: Mitraphylline",
            "KEGG: C09227"
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        "charge": 1,
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        "deltagerr": 4.52,
        "formula": "C21H25N2O4",
        "id": "cpd06122",
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        "linked_compound": null,
        "mass": 368.0,
        "name": "Mitraphylline",
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        "pka": "1:20:13.17",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Murrayanine",
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        "aliases": [
            "Name: 9H-Carbazole-3-carboxaldehyde, 1-methoxy-; Murrayanine",
            "KEGG: C09228"
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        "name": "Murrayanine",
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        "pkb": "1:11:-4.89;1:17:-7.15",
        "smiles": "COc1cc(C=O)cc2c1[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ochrolifuanine A",
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        "aliases": [
            "Name: 16-[(1R)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-17-norcorynan; Ochrolifuanine A",
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        "name": "Ochrolifuanine A",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Olivacine",
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        "aliases": [
            "Name: Olivacine",
            "KEGG: C09230"
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        "mass": 246.0,
        "name": "Olivacine",
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        ],
        "pka": "1:7:14.80",
        "pkb": "1:16:5.67",
        "smiles": "Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perlolyrine",
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        "aliases": [
            "Name: Perlolyrine",
            "KEGG: C09231"
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        "charge": 0,
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        "formula": "C16H12N2O2",
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        "linked_compound": null,
        "mass": 264.0,
        "name": "Perlolyrine",
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        "pka": "1:4:12.43;1:20:13.75",
        "pkb": "1:8:2.79;1:12:-4.72;1:20:-3.36",
        "smiles": "OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Physovenine",
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        "aliases": [
            "Name: Physovenine",
            "KEGG: C09232"
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        "comprised_of": null,
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        "formula": "C14H18N2O3",
        "id": "cpd06127",
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        "linked_compound": null,
        "mass": 262.0,
        "name": "Physovenine",
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        "pka": "1:17:14.77",
        "pkb": "1:8:-5.67;1:11:-4.23",
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psychotridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Psychotridine",
            "KEGG: C09233"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 320.86,
        "deltagerr": 17.64,
        "formula": "C55H64N10",
        "id": "cpd06128",
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        "linked_compound": null,
        "mass": 862.0,
        "name": "Psychotridine",
        "notes": [
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        "pka": "1:20:14.69;1:46:15.42;1:58:14.69",
        "pkb": "1:10:6.00;1:20:-2.13;1:23:7.68;1:34:6.44;1:46:-0.95;1:49:6.79;1:58:-2.87;1:61:7.16",
        "smiles": "CN1CCC2(c3cccc4c3NC3N(C)CCC43c3cccc4c3NC3N(C)CCC43C34CC[NH+](C)C3Nc3c(C56CC[NH+](C)C5Nc5ccccc56)cccc34)c3ccccc3NC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quadrigemine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Quadrigemine A",
            "KEGG: C09234"
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        "charge": 2,
        "comprised_of": null,
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        "deltagerr": 14.12,
        "formula": "C44H52N8",
        "id": "cpd06129",
        "inchikey": "XRCKDTICIIHERM-UHFFFAOYSA-P",
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        "linked_compound": null,
        "mass": 690.0,
        "name": "Quadrigemine A",
        "notes": [
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        "pka": "1:1:15.42;1:8:14.69;1:33:15.42;1:45:14.69",
        "pkb": "1:1:-3.01;1:8:-1.25;1:11:6.15;1:22:7.06;1:33:-2.33;1:36:7.64;1:45:-0.67;1:48:6.63",
        "smiles": "CN1CCC2(c3cccc4c3NC3N(C)CCC43C34CC[NH+](C)C3Nc3c(C56CC[NH+](C)C5Nc5ccccc56)cccc34)c3ccccc3NC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quebrachamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Quebrachamine; Quebrachamine",
            "KEGG: C09235"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27N2",
        "id": "cpd06130",
        "inchikey": "FDNDLNFGITWTOZ-LJQANCHMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Quebrachamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.13",
        "pkb": "1:15:8.90",
        "smiles": "CC[C@@]12CCC[N@H+](CCc3c([nH]c4ccccc34)CC1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhyncophylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhynchophylline; Rhyncophylline",
            "KEGG: C09236"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -52.33,
        "deltagerr": 3.9,
        "formula": "C22H29N2O4",
        "id": "cpd06131",
        "inchikey": "DAXYUDFNWXHGBE-KAXDATADSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Rhyncophylline",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.17",
        "pkb": "1:12:10.71;1:23:-7.36;1:24:-4.65;1:28:-5.26",
        "smiles": "CC[C@H]1C[NH+]2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Roxburghine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Roxburghine B",
            "KEGG: C09237"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 125.58,
        "deltagerr": 6.61,
        "formula": "C31H33N4O2",
        "id": "cpd06132",
        "inchikey": "SHKMVIVFLHPOSB-TVRWTGHXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Roxburghine B",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.64;1:26:16.03",
        "pkb": "1:12:6.97;1:21:-2.15",
        "smiles": "COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rutecarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rutaecarpine; Rutecarpine",
            "KEGG: C09238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.84,
        "deltagerr": 4.14,
        "formula": "C18H13N3O",
        "id": "cpd06133",
        "inchikey": "ACVGWSKVRYFWRP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Rutecarpine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.44",
        "pkb": "1:14:4.22",
        "smiles": "O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarpagine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sarpagine; sarpagine",
            "KEGG: C09239",
            "MetaCyc: CPD-4243",
            "PlantCyc: CPD-4243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22N2O2",
        "id": "cpd06134",
        "inchikey": "VTVQHYQGTTVKDE-QDHOPYFXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Sarpagine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.39;1:22:15.40;1:23:9.55",
        "pkb": "1:11:6.35;1:22:-2.62;1:23:-5.51",
        "smiles": "C/C=C1/CN2[C@H]3C[C@H]1[C@@H](CO)[C@@H]2Cc1c3[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sempervirine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sempervirine",
            "KEGG: C09240"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 167.42,
        "deltagerr": 5.19,
        "formula": "C19H17N2",
        "id": "cpd06135",
        "inchikey": "UQVUEULZDJRMJR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Sempervirine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:10.87",
        "pkb": "",
        "smiles": "c1ccc2c(c1)[nH]c1c2cc[n+]2cc3c(cc12)CCCC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serpentine",
        "abstract_compound": null,
        "aliases": [
            "Name: Serpentine; Serpentine (alkaloid); methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate; serpentine",
            "KEGG: C09241",
            "MetaCyc: CPD-19532"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 22.14,
        "deltagerr": 4.0,
        "formula": "C21H21N2O3",
        "id": "cpd06136",
        "inchikey": "WYTGDNHDOZPMIW-VBNZEHGJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Serpentine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.85;1:17:16.18",
        "pkb": "1:21:-4.79;1:25:-7.31",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tabernamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tabernamine",
            "KEGG: C09242"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H50N4O2",
        "id": "cpd06137",
        "inchikey": "MTARGWPMLJBYNG-OHLRIDSASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "Tabernamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:16.88;1:32:15.63",
        "pkb": "1:19:9.07;1:39:7.64;1:45:-7.52",
        "smiles": "C/C=C1/C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c5c([nH]c4c3)[C@@H]3C[C@@H]4C[C@H](CC)[C@@H]3[N@@H+](CC5)C4)C[C@H]1C2C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydroharmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahydroharmine",
            "KEGG: C09243"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 172.8,
        "deltagerr": 2.93,
        "formula": "C13H17N2O",
        "id": "cpd06138",
        "inchikey": "ZXLDQJLIBNPEFJ-MRVPVSSYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Tetrahydroharmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.30",
        "pkb": "1:12:9.17;1:15:-4.85",
        "smiles": "COc1ccc2c3c([nH]c2c1)[C@@H](C)[NH2+]CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tabersonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tabersonine; tabersonine",
            "KEGG: C09244",
            "MetaCyc: TABERSONINE",
            "PlantCyc: TABERSONINE",
            "PoplarCyc: TABERSONINE",
            "SoyCyc: TABERSONINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O2",
        "id": "cpd06139",
        "inchikey": "FNGGIPWAZSFKCN-ACRUOGEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Tabersonine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.07",
        "pkb": "1:7:9.08;1:9:-1.87;1:24:-7.27",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thienodolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thienodolin",
            "KEGG: C09245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.25,
        "deltagerr": 2.62,
        "formula": "C11H7ClN2OS",
        "id": "cpd06140",
        "inchikey": "LREDECYEGMWOAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Thienodolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:10.60;1:14:16.16",
        "pkb": "1:15:-1.63",
        "smiles": "NC(=O)c1cc2c([nH]c3cc(Cl)ccc32)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toxiferine I",
        "abstract_compound": null,
        "aliases": [
            "Name: C-Toxiferine I; Toxiferine I",
            "KEGG: C09246"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H46N4O2",
        "id": "cpd06141",
        "inchikey": "IIYHWTVUYIYKKG-QQRSFBQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "Toxiferine I",
        "notes": [
            "GC"
        ],
        "pka": "1:34:15.30;1:46:15.90",
        "pkb": "1:7:1.52;1:21:-0.58;1:34:-2.54;1:46:-2.54",
        "smiles": "C[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\\CO)C2)[C@H]54)[C@@H]69",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichotomine",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichotomine",
            "KEGG: C09247"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 7.56,
        "deltagerr": 6.85,
        "formula": "C30H18N4O6",
        "id": "cpd06142",
        "inchikey": "LOHPAPKRMNSIDN-GKIAHDCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "Trichotomine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.25;1:13:3.25;1:32:14.85;1:33:3.85",
        "pkb": "1:10:-3.25;1:23:-5.56",
        "smiles": "O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)C2=C/C(=C3/C=C4c5[nH]c6ccccc6c5C[C@@H](C(=O)[O-])N4C3=O)C(=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tubulosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tubulosine",
            "KEGG: C09248"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 69.38,
        "deltagerr": 4.12,
        "formula": "C29H39N3O3",
        "id": "cpd06143",
        "inchikey": "JRVWIILYWSBUMC-PRUVNFMMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "Tubulosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.43;1:18:9.80",
        "pkb": "1:8:9.24;1:18:-5.51;1:23:8.59;1:32:-5.78;1:33:-5.07",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Usambarensine",
        "abstract_compound": null,
        "aliases": [
            "Name: Usambarensine",
            "KEGG: C09249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 442.53,
        "deltagerr": 5.24,
        "formula": "C29H28N4",
        "id": "cpd06144",
        "inchikey": "VUMZOPMHFVDIMF-NLLHOBBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Usambarensine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.38;1:25:13.61",
        "pkb": "1:5:6.72;1:23:5.45",
        "smiles": "C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Usambarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Usambarine",
            "KEGG: C09250"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 230.12,
        "deltagerr": 5.14,
        "formula": "C30H36N4",
        "id": "cpd06145",
        "inchikey": "JICXOAIUPFUZPK-DXBSEXLMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Usambarine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.07;1:24:16.68",
        "pkb": "1:5:7.83;1:22:6.94",
        "smiles": "C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vincamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vincamine",
            "KEGG: C09251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26N2O3",
        "id": "cpd06146",
        "inchikey": "RXPRRQLKFXBCSJ-GIVPXCGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Vincamine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.52",
        "pkb": "1:1:6.70;1:24:-4.76;1:25:-7.67",
        "smiles": "CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Voacamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate; Voacamine",
            "KEGG: C09252"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H54N4O5",
        "id": "cpd06147",
        "inchikey": "VCMIRXRRQJNZJT-XRMSBCOFSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 706.0,
        "name": "Voacamine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.56;1:34:16.78",
        "pkb": "1:18:7.56;1:24:-7.28;1:44:8.53;1:49:-7.89;1:51:-5.05",
        "smiles": "C/C=C1/C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CC[N@H+]3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vobasine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vobasine",
            "KEGG: C09253"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O3",
        "id": "cpd06148",
        "inchikey": "TYPMTMPLTVSOBU-BGUKETDVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Vobasine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.22;1:11:12.33",
        "pkb": "1:18:7.27;1:25:-8.11;1:26:-7.39",
        "smiles": "C/C=C1/C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1C2C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vobtusine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vobtusine",
            "KEGG: C09254"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H52N4O6",
        "id": "cpd06149",
        "inchikey": "HNAWUCZREFEKSY-AYMSGDPDSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "Vobtusine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.08;1:53:12.45",
        "pkb": "1:6:10.25;1:8:-1.87;1:22:9.64;1:32:-5.44;1:36:-8.43;1:43:-4.37;1:48:-4.89;1:53:-3.91",
        "smiles": "COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@@]8(c9ccc(OC)cc9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vomicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vomicine",
            "KEGG: C09255"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H25N2O4",
        "id": "cpd06150",
        "inchikey": "ZMTYENXGROJCEA-LNKPQSDASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Vomicine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.83;1:20:17.25;1:24:8.86",
        "pkb": "1:11:-7.71;1:18:8.09;1:21:-5.53;1:22:-3.33;1:24:-6.20",
        "smiles": "C[NH+]1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yohimbine",
        "abstract_compound": null,
        "aliases": [
            "Name: Yohimbine",
            "KEGG: C09256"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -0.6,
        "deltagerr": 3.82,
        "formula": "C21H27N2O3",
        "id": "cpd06151",
        "inchikey": "BLGXFZZNTVWLAY-SCYLSFHTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Yohimbine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:16.38;1:23:14.68",
        "pkb": "1:9:7.22;1:23:-2.94;1:26:-7.08",
        "smiles": "COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decuroside III",
        "abstract_compound": null,
        "aliases": [
            "Name: Decuroside III",
            "KEGG: C09257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -410.73,
        "deltagerr": 4.67,
        "formula": "C26H34O14",
        "id": "cpd06152",
        "inchikey": "FBXYOMVTZDVTHK-LDVHROGYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "Decuroside III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:11.94;1:25:13.80;1:27:14.72;1:33:12.49;1:36:14.32;1:37:13.16;1:38:15.19",
        "pkb": "1:22:-3.95;1:25:-3.69;1:27:-2.98;1:29:-4.39;1:33:-3.95;1:36:-3.68;1:37:-3.65;1:38:-2.98",
        "smiles": "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decursin",
        "abstract_compound": null,
        "aliases": [
            "Name: Decursin",
            "KEGG: C09258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.87,
        "deltagerr": 3.0,
        "formula": "C19H20O5",
        "id": "cpd06153",
        "inchikey": "CUKSFECWKQBVED-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Decursin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-4.89;1:20:-6.59;1:21:-7.20",
        "smiles": "CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decursinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Decursinol",
            "KEGG: C09259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.72,
        "deltagerr": 2.89,
        "formula": "C14H14O4",
        "id": "cpd06154",
        "inchikey": "BGXFQDFSVDZUIW-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Decursinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.82",
        "pkb": "1:3:-4.89;1:7:-3.31;1:18:-6.96",
        "smiles": "CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrosamidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrosamidin",
            "KEGG: C09260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.41,
        "deltagerr": 3.06,
        "formula": "C21H24O7",
        "id": "cpd06155",
        "inchikey": "ALKTVPFKDYZFGA-WOJBJXKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Dihydrosamidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.90;1:21:-7.02;1:23:-6.55;1:25:-7.50",
        "smiles": "CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disenecionyl cis-khellactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Disenecionyl cis-khellactone",
            "KEGG: C09261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.86,
        "deltagerr": 3.29,
        "formula": "C24H26O7",
        "id": "cpd06156",
        "inchikey": "UHWIZIJICYWABA-DHIUTWEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Disenecionyl cis-khellactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.90;1:21:-6.87;1:23:-7.36;1:25:-6.40",
        "smiles": "CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin",
            "KEGG: C09262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -222.3,
        "deltagerr": 3.87,
        "formula": "C21H22O8",
        "id": "cpd06157",
        "inchikey": "JATBXVRRSYYPIL-SKGLXBPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-5.00;1:21:-7.17;1:23:-6.65;1:25:-7.76;1:27:-4.20",
        "smiles": "CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C1(C)OC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esculetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6, 7-dihydroxycoumarin; 6,7-Dihydroxy-2-chromenone; 6,7-dihydroxy-1-benzopyran-2-one; 6,7-dihydroxy-2-chromenone; 6,7-dihydroxycoumarin; Aesculetin; Cichorigenin; Esculetin; cichorigenin; esculetin",
            "AraCyc: CPD-8097",
            "BrachyCyc: CPD-8097",
            "KEGG: C09263",
            "MaizeCyc: CPD-8097",
            "MetaCyc: CPD-8097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.15,
        "deltagerr": 1.79,
        "formula": "C9H6O4",
        "id": "cpd06158",
        "inchikey": "ILEDWLMCKZNDJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Esculetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:7.91;1:13:12.27",
        "pkb": "1:11:-7.54;1:12:-6.94;1:13:-6.27",
        "smiles": "O=c1ccc2cc(O)c(O)cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esculin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-6-cumarinyl-glucosid; Esculin; Esculoside; aesculin; esculetin glukosid; esculin",
            "AraCyc: CPD-11682",
            "KEGG: C09264",
            "MetaCyc: CPD-11682; CPD-14461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.63,
        "deltagerr": 2.39,
        "formula": "C15H16O9",
        "id": "cpd06159",
        "inchikey": "XHCADAYNFIFUHF-TVKJYDDYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Esculin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.12;1:21:14.42;1:22:13.20;1:23:12.20;1:24:15.03",
        "pkb": "1:11:-5.40;1:12:-6.97;1:13:-6.37;1:19:-4.31;1:21:-3.68;1:22:-3.65;1:23:-3.95;1:24:-2.98",
        "smiles": "O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fraxetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fraxetin",
            "KEGG: C09265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.98,
        "deltagerr": 1.95,
        "formula": "C10H8O5",
        "id": "cpd06160",
        "inchikey": "HAVWRBANWNTOJX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Fraxetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.03;1:12:8.62",
        "pkb": "1:8:-4.45;1:12:-6.67;1:13:-6.97;1:14:-4.89",
        "smiles": "COc1cc2ccc(=O)oc2c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fraxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fraxin",
            "KEGG: C09266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -289.46,
        "deltagerr": 2.58,
        "formula": "C16H18O10",
        "id": "cpd06161",
        "inchikey": "CRSFLLTWRCYNNX-YJDQBUFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Fraxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.62;1:20:12.20;1:24:14.42;1:25:13.20;1:26:15.03",
        "pkb": "1:5:-5.61;1:12:-6.69;1:15:-4.22;1:17:-4.90;1:20:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heliettin",
        "abstract_compound": null,
        "aliases": [
            "Name: Heliettin",
            "KEGG: C09267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.04,
        "deltagerr": 2.95,
        "formula": "C19H22O4",
        "id": "cpd06162",
        "inchikey": "JCDLLLXYAICSQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Heliettin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.30",
        "pkb": "1:13:-4.88;1:14:-7.05;1:23:-3.11",
        "smiles": "C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Herniarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methoxycoumarin; 7-methoxycoumarin; Herniarin; ayapanin; herniarin; herniarine; methylumbelliferone",
            "AraCyc: CPD-9828",
            "BrachyCyc: CPD-9828",
            "KEGG: C09268",
            "MaizeCyc: CPD-9828",
            "PlantCyc: CPD-9828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.02,
        "deltagerr": 1.77,
        "formula": "C10H8O3",
        "id": "cpd06163",
        "inchikey": "LIIALPBMIOVAHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Herniarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.83;1:12:-6.96",
        "smiles": "COc1ccc2ccc(=O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imperatorin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-isoamylenoxypsoralen; 9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one; Imperatorin; imperatorin",
            "KEGG: C09269",
            "MetaCyc: CPD-20603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.5,
        "deltagerr": 3.1,
        "formula": "C16H14O4",
        "id": "cpd06164",
        "inchikey": "OLOOJGVNMBJLLR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Imperatorin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-5.11;1:8:-2.93;1:17:-7.04",
        "smiles": "CC(C)=CCOc1c2occc2cc2ccc(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosamidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isosamidin",
            "KEGG: C09270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.16,
        "deltagerr": 3.12,
        "formula": "C21H22O7",
        "id": "cpd06165",
        "inchikey": "VPDWBGHNQKUFNN-WOJBJXKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Isosamidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.90;1:21:-6.46;1:23:-6.94;1:25:-7.42",
        "smiles": "CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leptodactylone",
        "abstract_compound": null,
        "aliases": [
            "Name: Leptodactylone",
            "KEGG: C09271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.33,
        "deltagerr": 2.07,
        "formula": "C11H10O5",
        "id": "cpd06166",
        "inchikey": "TUFLVKBJDSZLAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Leptodactylone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.21",
        "pkb": "1:8:-4.58;1:11:-3.42;1:14:-5.20;1:15:-7.01",
        "smiles": "COc1cc(OC)c2ccc(=O)oc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Libanorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Libanorin",
            "KEGG: C09272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.92,
        "deltagerr": 2.99,
        "formula": "C19H20O5",
        "id": "cpd06167",
        "inchikey": "YCXXSERNLQPDHF-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Libanorin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.88;1:15:-7.20;1:19:-6.59",
        "smiles": "CC(C)=CC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luvangetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one; Luvangetin",
            "KEGG: C09273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.97,
        "deltagerr": 3.17,
        "formula": "C15H14O4",
        "id": "cpd06168",
        "inchikey": "XYPWCJWXFYYGPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Luvangetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-5.39;1:6:-4.68;1:17:-7.01",
        "smiles": "COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tabernanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tabernanthine",
            "KEGG: C09274"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27N2O",
        "id": "cpd06169",
        "inchikey": "UCIDWKVIQZIKEK-NXWOVTFFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Tabernanthine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:16.72",
        "pkb": "1:19:8.99;1:22:-4.99",
        "smiles": "CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+](C2)[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mammeisin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mammeisin",
            "KEGG: C09275"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -71.12,
        "deltagerr": 2.75,
        "formula": "C25H25O5",
        "id": "cpd06170",
        "inchikey": "JIFOADIANOIMSK-UHFFFAOYSA-M",
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        "is_core": 1,
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        "name": "Mammeisin",
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            "GC",
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        "pka": "1:10:6.96;1:17:8.14;1:22:17.69",
        "pkb": "1:10:-6.27;1:17:-6.20;1:19:-6.91;1:23:-7.85",
        "smiles": "CC(C)=CCc1c(O)c(C(=O)CC(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12",
        "source": "Primary Database"
    },
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        "abbreviation": "Marmesin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Marmesin; (+)-marmesin; (S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one; Marmesin",
            "AraCyc: CPD-8191",
            "BrachyCyc: CPD-8191",
            "CornCyc: CPD-8191",
            "KEGG: C09276",
            "MetaCyc: CPD-8191"
        ],
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        "formula": "C14H14O4",
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        "name": "Marmesin",
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        "pka": "1:16:14.30",
        "pkb": "1:6:-4.88;1:16:-3.11;1:18:-6.96",
        "smiles": "CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1",
        "source": "Primary Database"
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        "abbreviation": "Micromelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Micromelin",
            "KEGG: C09277"
        ],
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        "comprised_of": null,
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        "deltagerr": 4.28,
        "formula": "C15H12O6",
        "id": "cpd06172",
        "inchikey": "VIORQNDMAWQQCV-YDHLFZDLSA-N",
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        "smiles": "COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2(C)O[C@@H]12",
        "source": "Primary Database"
    },
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        "abbreviation": "Nodakenetin",
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        "aliases": [
            "Name: (-)-Marmesin; Nodakenetin",
            "KEGG: C09278"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.87,
        "formula": "C14H14O4",
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        "smiles": "CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1",
        "source": "Primary Database"
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    {
        "abbreviation": "Nodakenin",
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        "aliases": [
            "Name: Nodakenin",
            "KEGG: C09279"
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        "deltagerr": 3.57,
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        "inchikey": "HXCGUCZXPFBNRD-DNLMCPORSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 408.0,
        "name": "Nodakenin",
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            "GC",
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        "pka": "1:24:12.21;1:27:14.42;1:28:13.20;1:29:15.03",
        "pkb": "1:6:-5.24;1:13:-4.69;1:19:-6.97;1:20:-4.03;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
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    },
    {
        "abbreviation": "Osthol",
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        "aliases": [
            "Name: Osthol",
            "KEGG: C09280"
        ],
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        "id": "cpd06175",
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        "linked_compound": null,
        "mass": 244.0,
        "name": "Osthol",
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            "GC",
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        ],
        "pka": "",
        "pkb": "1:11:-4.84;1:14:-6.96",
        "smiles": "COc1ccc2ccc(=O)oc2c1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ostruthin",
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        "aliases": [
            "Name: Ostruthin",
            "KEGG: C09281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.74,
        "deltagerr": 2.05,
        "formula": "C19H22O3",
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        "name": "Ostruthin",
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            "GC",
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        "pkb": "1:12:-7.26;1:13:-6.94",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxypeucedanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxypeucedanin",
            "KEGG: C09282"
        ],
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        "comprised_of": null,
        "deltag": -82.19,
        "deltagerr": 3.81,
        "formula": "C16H14O5",
        "id": "cpd06177",
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        "name": "Oxypeucedanin",
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        "pkb": "1:4:-5.11;1:13:-2.82;1:17:-7.03;1:19:-4.19",
        "smiles": "CC1(C)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peucedanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Peucedanin",
            "KEGG: C09283"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.99,
        "formula": "C15H14O4",
        "id": "cpd06178",
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        "mass": 258.0,
        "name": "Peucedanin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-2.75;1:17:-7.02;1:18:-5.14",
        "smiles": "COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peucenidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Peucenidin",
            "KEGG: C09284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.21,
        "deltagerr": 3.11,
        "formula": "C21H22O7",
        "id": "cpd06179",
        "inchikey": "YTLKDGZSNPIHNO-UXHICEINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Peucenidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-7.43;1:12:-4.90;1:20:-6.94;1:23:-6.46",
        "smiles": "CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pimpinellin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pimpinellin; pimpinellin",
            "KEGG: C09285",
            "MetaCyc: CPD-9834",
            "PlantCyc: CPD-9834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.8,
        "deltagerr": 3.19,
        "formula": "C13H10O5",
        "id": "cpd06180",
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        "name": "Pimpinellin",
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        "pka": "",
        "pkb": "1:8:-2.86;1:13:-5.45;1:14:-4.74;1:16:-7.05",
        "smiles": "COc1c(OC)c2occc2c2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Absinthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Absinthin",
            "KEGG: C09286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 496.0,
        "name": "Absinthin",
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        "pka": "1:19:15.02;1:29:14.42",
        "pkb": "1:19:-2.91;1:26:-6.79;1:29:-2.93;1:36:-7.39",
        "smiles": "CC1=C[C@@H]2[C@@H]3[C@@H]4C(=C(C)[C@@H]3[C@]13[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@](C)(O)[C@H]23)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Achillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Achillin",
            "KEGG: C09287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.59,
        "deltagerr": 2.86,
        "formula": "C15H18O3",
        "id": "cpd06182",
        "inchikey": "BJPSSVHNEGMBDQ-OAACRXHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Achillin",
        "notes": [
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        "pka": "1:1:16.23",
        "pkb": "1:14:-5.14;1:18:-7.27",
        "smiles": "CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acroptilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acroptilin; Chlorohyssopifolin C",
            "KEGG: C09288"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -155.99,
        "deltagerr": 6.55,
        "formula": "C19H23ClO7",
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        "linked_compound": null,
        "mass": 398.0,
        "name": "Acroptilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.89;1:25:11.83",
        "pkb": "1:16:-6.77;1:18:-3.29;1:19:-4.22;1:24:-7.56;1:25:-4.18",
        "smiles": "C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@]21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alantolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Alantolactone",
            "KEGG: C09289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.15,
        "deltagerr": 4.35,
        "formula": "C15H20O2",
        "id": "cpd06184",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 232.0,
        "name": "Alantolactone",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:16:-6.88",
        "smiles": "C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alatolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Alatolide",
            "KEGG: C09290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O6",
        "id": "cpd06185",
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        "mass": 350.0,
        "name": "Alatolide",
        "notes": [
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        "pka": "1:1:19.56;1:22:15.45;1:25:14.85",
        "pkb": "1:14:-6.67;1:18:-7.29;1:22:-2.73;1:25:-2.73",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\CO)CC/C=C(\\CO)C[C@H](OC(=O)C(C)C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amaralin",
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        "aliases": [
            "Name: Amaralin",
            "KEGG: C09291"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C15H20O4",
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        "mass": 264.0,
        "name": "Amaralin",
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        "pka": "1:9:13.66",
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        "source": "Primary Database"
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    {
        "abbreviation": "Ambrosin",
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        "aliases": [
            "Name: 10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone; 6beta-Hydroxy-4-oxo-10alphaH-ambrosa-2,11(13)-dien-12-oic acid gamma-lactone; Ambrosin",
            "KEGG: C09292"
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        "comprised_of": null,
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        "deltagerr": 4.58,
        "formula": "C15H18O3",
        "id": "cpd06187",
        "inchikey": "IFXGCKRDLITNAU-JHSUYXJUSA-N",
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        "linked_compound": null,
        "mass": 246.0,
        "name": "Ambrosin",
        "notes": [
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        "pka": "1:3:17.50",
        "pkb": "1:11:-5.11;1:18:-6.90",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C=CC(=O)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Angustibalin",
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        "aliases": [
            "Name: Angustibalin; Helenalin 6-acetate",
            "KEGG: C09293"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -117.79,
        "deltagerr": 4.6,
        "formula": "C17H20O5",
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        "inchikey": "DCNRYQODUSSOKC-HKHYKUHTSA-N",
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        "name": "Angustibalin",
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        "pka": "1:5:17.37",
        "pkb": "1:14:-5.10;1:20:-7.27;1:22:-6.66",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Anisatin",
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        "aliases": [
            "Name: Anisatin",
            "KEGG: C09294"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 328.0,
        "name": "Anisatin",
        "notes": [
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        "pka": "1:8:12.73;1:13:12.01;1:17:14.77;1:21:13.43",
        "pkb": "1:8:-3.82;1:13:-4.03;1:17:-3.27;1:19:-7.63;1:21:-3.59;1:23:-7.00",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Arbusculin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Arbusculin A",
            "KEGG: C09295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.4,
        "deltagerr": 4.66,
        "formula": "C15H22O3",
        "id": "cpd06190",
        "inchikey": "BVRDNJZFYKHRJQ-CWFCOSEVSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 250.0,
        "name": "Arbusculin A",
        "notes": [
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        "pka": "1:12:14.69",
        "pkb": "1:12:-2.93;1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC[C@@](C)(O)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Archangelolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Archangelolide",
            "KEGG: C09296"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.95,
        "formula": "C29H40O10",
        "id": "cpd06191",
        "inchikey": "VIFTUZUHQDHAIL-RDSILWCTSA-N",
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        "is_core": 1,
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        "name": "Archangelolide",
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        "smiles": "C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H](OC(=O)C(C)CC)C[C@](C)(OC(C)=O)[C@H]21",
        "source": "Primary Database"
    },
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        "abbreviation": "Arctiopicrin",
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        "aliases": [
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            "KEGG: C09297"
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        "deltagerr": 10000000.0,
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        "id": "cpd06192",
        "inchikey": "VOOFFTMORIBISQ-UMRVURNHSA-N",
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        "is_core": 1,
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        "name": "Arctiopicrin",
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        ],
        "pka": "1:1:19.56;1:22:14.89;1:25:15.50",
        "pkb": "1:14:-6.68;1:18:-7.31;1:22:-2.73;1:25:-2.69",
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        "source": "Primary Database"
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    {
        "abbreviation": "Arctolide",
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        "aliases": [
            "Name: Arctolide",
            "KEGG: C09298"
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        "deltagerr": 8.13,
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        "source": "Primary Database"
    },
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        "abbreviation": "Arnicolide A",
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        "aliases": [
            "Name: Arnicolide A; Dihydrohelenalin acatate",
            "KEGG: C09299"
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        "deltagerr": 4.07,
        "formula": "C17H22O5",
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        "name": "Arnicolide A",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromaticin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromaticin",
            "KEGG: C09300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.5,
        "deltagerr": 4.58,
        "formula": "C15H18O3",
        "id": "cpd06195",
        "inchikey": "OSSDUQKWVVZIGP-SCGWIAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 246.0,
        "name": "Aromaticin",
        "notes": [
            "GC",
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        "pka": "1:1:18.02",
        "pkb": "1:12:-5.03;1:18:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12",
        "source": "Primary Database"
    },
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        "abbreviation": "Artabsin",
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        "aliases": [
            "Name: Artabsin",
            "KEGG: C09301"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.74,
        "formula": "C15H20O3",
        "id": "cpd06196",
        "inchikey": "BXBCLQRTBGRRDB-MJVIGCOGSA-N",
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        "mass": 248.0,
        "name": "Artabsin",
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        "pka": "1:9:15.04;1:16:14.17",
        "pkb": "1:16:-3.07;1:18:-7.09",
        "smiles": "CC1=C2C(=CC1)[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Artecanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Artecanin; Chrysartemin B",
            "KEGG: C09302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18O5",
        "id": "cpd06197",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 278.0,
        "name": "Artecanin",
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        "pka": "1:20:13.77",
        "pkb": "1:4:-4.61;1:11:-3.96;1:19:-6.87;1:20:-3.34",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arteglasin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Arteglasin A",
            "KEGG: C09303"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.38,
        "formula": "C17H20O5",
        "id": "cpd06198",
        "inchikey": "IJNUSISHBLGZMG-JMZZHWKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Arteglasin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:19.93",
        "pkb": "1:6:-4.23;1:19:-6.63;1:22:-7.25",
        "smiles": "C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(C)=O)[C@@H]12)C[C@H]1O[C@@]31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Artemisiifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Artemisiifolin",
            "KEGG: C09304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O4",
        "id": "cpd06199",
        "inchikey": "WMFCEEAYDCXJCA-MRPJSKIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Artemisiifolin",
        "notes": [
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        ],
        "pka": "1:10:14.32;1:19:15.23",
        "pkb": "1:10:-3.06;1:12:-6.87;1:19:-2.73",
        "smiles": "C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(CO)=C/[C@@H](O)[C@H]12",
        "source": "Primary Database"
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    {
        "abbreviation": "Ficusin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-5-benzofuranacrylic acid gamma-lactone; 7H-Furo[3,2-g][1]benzopyran-7-one; Ficusin; Psoralen; ficusin; furocoumarin; phytoalexin; psoralen",
            "AraCyc: PHYTOALEXIN-CMPD",
            "BrachyCyc: PHYTOALEXIN-CMPD",
            "CornCyc: PHYTOALEXIN-CMPD",
            "KEGG: C09305",
            "MetaCyc: PHYTOALEXIN-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.02,
        "formula": "C11H6O3",
        "id": "cpd06200",
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        "pkb": "1:12:-2.89;1:13:-7.00",
        "smiles": "O=c1ccc2cc3ccoc3cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "so2",
        "abstract_compound": null,
        "aliases": [
            "Name: SO2; Sulfur dioxide; Sulfur_dioxide; sulfur dioxide; sulphur dioxide",
            "BiGG: so2",
            "EcoCyc: SULFUR-DIOXIDE",
            "KEGG: C09306",
            "MetaCyc: SULFUR-DIOXIDE",
            "iAF1260: so2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.87,
        "deltagerr": 0.71,
        "formula": "O2S",
        "id": "cpd06201",
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        "linked_compound": null,
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        "name": "Sulfur dioxide",
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        "pka": "",
        "pkb": "",
        "smiles": "O=S=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pteryxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pteryxin",
            "KEGG: C09307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.16,
        "deltagerr": 3.12,
        "formula": "C21H22O7",
        "id": "cpd06202",
        "inchikey": "LYUZYPKZQDYMEE-YRCPKEQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Pteryxin",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:1:-6.48;1:15:-4.90;1:24:-6.95;1:26:-7.44",
        "smiles": "C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rutamarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rutamarin",
            "KEGG: C09308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.49,
        "deltagerr": 2.99,
        "formula": "C21H24O5",
        "id": "cpd06203",
        "inchikey": "AWMHMGFGCLBSAY-SFHVURJKSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Rutamarin",
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        "pka": "",
        "pkb": "1:6:-4.88;1:15:-7.34;1:25:-6.74",
        "smiles": "C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)OC(C)=O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rutarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rutarin",
            "KEGG: C09309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -291.73,
        "deltagerr": 3.59,
        "formula": "C20H24O10",
        "id": "cpd06204",
        "inchikey": "JWWFVRMFYKPZNE-VVIWCBLHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Rutarin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.08;1:25:12.20;1:28:13.17;1:29:15.10;1:30:14.59",
        "pkb": "1:4:-4.95;1:6:-5.71;1:16:-4.23;1:19:-3.11;1:25:-3.95;1:28:-3.65;1:29:-2.98;1:30:-3.68",
        "smiles": "CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Samidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Samidin",
            "KEGG: C09310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.16,
        "deltagerr": 3.12,
        "formula": "C21H22O7",
        "id": "cpd06205",
        "inchikey": "FNVCLGWRMXTDSM-WOJBJXKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Samidin",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.90;1:21:-7.43;1:23:-6.94;1:25:-6.46",
        "smiles": "CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scoparone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dimethoxycoumarin; 6,7-Dimethylesculetin; 6,7-dimethoxycoumarin; 6,7-dimethylesculetin; Escoparone; Scoparon; Scoparone; scoparon; scoparone",
            "AraCyc: CPD-9836",
            "BrachyCyc: CPD-9836",
            "KEGG: C09311",
            "MaizeCyc: CPD-9836",
            "MetaCyc: CPD-14452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.85,
        "deltagerr": 1.96,
        "formula": "C11H10O4",
        "id": "cpd06206",
        "inchikey": "GUAFOGOEJLSQBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Scoparone",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:11:-6.99;1:12:-4.59;1:14:-5.31",
        "smiles": "COc1cc2ccc(=O)oc2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Seselin",
        "abstract_compound": null,
        "aliases": [
            "Name: Seselin",
            "KEGG: C09312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.14,
        "deltagerr": 3.13,
        "formula": "C14H12O3",
        "id": "cpd06207",
        "inchikey": "QUVCQYQEIOLHFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Seselin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.91;1:14:-6.97",
        "smiles": "CC1(C)C=Cc2c(ccc3ccc(=O)oc23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6,7-Trimethoxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7-Trimethoxycoumarin",
            "KEGG: C09313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.68,
        "deltagerr": 2.28,
        "formula": "C12H12O5",
        "id": "cpd06208",
        "inchikey": "FOBNRKTURPWTQX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "5,6,7-Trimethoxycoumarin",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:6:-5.02;1:11:-5.58;1:14:-4.45;1:16:-7.03",
        "smiles": "COc1cc2oc(=O)ccc2c(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trioxsalen",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8,5'-Trimethylpsoralen; Trioxsalen; Trioxysalen",
            "KEGG: C09314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.59,
        "deltagerr": 2.96,
        "formula": "C14H12O3",
        "id": "cpd06209",
        "inchikey": "FMHHVULEAZTJMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Trioxsalen",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:13:-2.82;1:16:-7.01",
        "smiles": "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Umbelliferone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxycoumarin; 7-hydroxy-1-benzopyran-2-one; 7-hydroxycoumarin; 7-oxycoumarin; Umbelliferone; hydrangin; skimmetin; umbelliferone",
            "AraCyc: CPD-8186",
            "BrachyCyc: CPD-8186",
            "ChlamyCyc: CPD-8186",
            "KEGG: C09315",
            "MetaCyc: CPD-8186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.67,
        "deltagerr": 1.72,
        "formula": "C9H6O3",
        "id": "cpd06210",
        "inchikey": "ORHBXUUXSCNDEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Umbelliferone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:7.84",
        "pkb": "1:11:-7.21;1:12:-6.94",
        "smiles": "O=c1ccc2ccc(O)cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Visnadin",
        "abstract_compound": null,
        "aliases": [
            "Name: Visnadin; Visnadine",
            "KEGG: C09316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.41,
        "deltagerr": 3.06,
        "formula": "C21H24O7",
        "id": "cpd06211",
        "inchikey": "GVBNSPFBYXGREE-CXWAGAITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Visnadin",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:9:-4.90;1:21:-7.03;1:23:-6.55;1:25:-7.51",
        "smiles": "CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthyletin",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthyletin",
            "KEGG: C09317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.14,
        "deltagerr": 3.13,
        "formula": "C14H12O3",
        "id": "cpd06212",
        "inchikey": "QOTBQNVNUBKJMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Xanthyletin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-4.91;1:17:-6.96",
        "smiles": "CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abyssinone I",
        "abstract_compound": null,
        "aliases": [
            "Name: Abyssinone I",
            "KEGG: C09318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.03,
        "deltagerr": 3.33,
        "formula": "C20H18O4",
        "id": "cpd06213",
        "inchikey": "MITHUEHYZARDCT-SFHVURJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Abyssinone I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.79;1:12:7.80",
        "pkb": "1:2:-5.22;1:8:-7.72;1:12:-6.68;1:20:-4.62",
        "smiles": "CC1(C)C=Cc2cc([C@@H]3CC(=O)c4ccc(O)cc4O3)ccc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abyssinone V",
        "abstract_compound": null,
        "aliases": [
            "Name: Abyssinone V",
            "KEGG: C09319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.1,
        "deltagerr": 3.21,
        "formula": "C25H28O5",
        "id": "cpd06214",
        "inchikey": "LQHKFMYWTKORCE-QFIPXVFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Abyssinone V",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.15;1:10:9.64;1:13:7.84;1:22:8.96",
        "pkb": "1:5:-4.95;1:8:-7.89;1:10:-5.06;1:13:-6.38;1:22:-6.06",
        "smiles": "CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Afzelechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-afzelechin; (2R,3S)-afzelechin; 3,5,7,4'-Tetrahydroxyflavan; 3,5,7,4'-tetrahydroxyflavan; Afzelechin; afzelechin",
            "AraCyc: CPD-1962",
            "BrachyCyc: CPD-1962",
            "KEGG: C09320",
            "MaizeCyc: CPD-1962",
            "MetaCyc: CPD-1962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.88,
        "deltagerr": 2.66,
        "formula": "C15H14O5",
        "id": "cpd06215",
        "inchikey": "RSYUFYQTACJFML-DZGCQCFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Afzelechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.73;1:12:14.06;1:13:10.81;1:20:9.15",
        "pkb": "1:5:-4.92;1:9:-5.43;1:12:-3.28;1:13:-5.38;1:20:-5.96",
        "smiles": "Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxychalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxychalcone",
            "KEGG: C09321",
            "iRS1597: C09321_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.58,
        "deltagerr": 1.32,
        "formula": "C15H12O2",
        "id": "cpd06216",
        "inchikey": "AETKQQBRKSELEL-ZHACJKMWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "2'-Hydroxychalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.19",
        "pkb": "1:6:-7.45;1:8:-7.21",
        "smiles": "O=C(/C=C/c1ccccc1)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Actinodaphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Actinodaphine; Actinodaphnine",
            "KEGG: C09322"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H18NO4",
        "id": "cpd06217",
        "inchikey": "VYJUHRAQPIBWNV-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Actinodaphine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:9.83",
        "pkb": "1:10:-5.26;1:12:9.02;1:17:-5.97;1:21:-4.71;1:22:-5.12",
        "smiles": "COc1cc2c(cc1O)C[C@@H]1[NH2+]CCc3cc4c(c-2c31)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adiantifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Adiantifoline",
            "KEGG: C09323"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H51N2O9",
        "id": "cpd06218",
        "inchikey": "UEKRHVIBSZVFQN-KYJUHHDHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 726.0,
        "name": "Adiantifoline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:6.65;1:23:-5.02;1:26:-4.19;1:36:-4.68;1:38:7.73;1:39:-6.04;1:50:-5.63;1:51:-5.32",
        "smiles": "COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)N(C)CC4)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Adlumine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Adlumine",
            "KEGG: C09324"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 32.64,
        "deltagerr": 4.36,
        "formula": "C21H22NO6",
        "id": "cpd06219",
        "inchikey": "SZDGAZFTAUFFQH-OALUTQOASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "(+)-Adlumine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.11",
        "pkb": "1:10:6.71;1:19:-5.24;1:20:-4.77;1:23:-7.72;1:26:-6.17;1:28:-5.67",
        "smiles": "COc1cc2c(cc1OC)[C@@H]([C@H]1OC(=O)c3c1ccc1c3OCO1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aknadicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aknadicine",
            "KEGG: C09325"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO5",
        "id": "cpd06220",
        "inchikey": "KTRLYLXLXTXHPM-RBUKOAKNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Aknadicine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.97;1:18:9.85",
        "pkb": "1:8:8.70;1:14:-7.08;1:18:-5.16;1:19:-9.83;1:20:-5.61;1:23:-4.90",
        "smiles": "COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CC[NH2+]3)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alamarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alamarine",
            "KEGG: C09326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.25,
        "deltagerr": 3.61,
        "formula": "C19H18N2O4",
        "id": "cpd06221",
        "inchikey": "HDIPTJUHEOGXQC-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Alamarine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.17;1:24:14.32",
        "pkb": "1:14:-6.57;1:17:-5.62;1:21:-4.89;1:22:3.58;1:24:-3.10",
        "smiles": "COc1cc2c(cc1O)-c1cc3c([C@@H](C)O)cncc3c(=O)n1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alangicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alangicine",
            "KEGG: C09327"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -33.0,
        "deltagerr": 3.93,
        "formula": "C28H37N2O5",
        "id": "cpd06222",
        "inchikey": "RVJBPTBCDSPZDC-CEXJFXJFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Alangicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.25;1:34:9.57",
        "pkb": "1:5:8.09;1:14:-4.87;1:15:-5.24;1:18:-5.91;1:25:6.09;1:33:-6.79;1:34:-5.12",
        "smiles": "CC[C@H]1C[NH+]2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alangimarckine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alangimarckine",
            "KEGG: C09328"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 69.38,
        "deltagerr": 4.12,
        "formula": "C29H39N3O3",
        "id": "cpd06223",
        "inchikey": "BZIKDLPHKDIUHH-PCYHDRSOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "Alangimarckine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.38;1:33:10.17",
        "pkb": "1:8:9.28;1:22:8.15;1:31:-5.08;1:32:-5.79;1:33:-4.87",
        "smiles": "CC[C@H]1C[NH+]2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alangimarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alangimarine",
            "KEGG: C09329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.67,
        "deltagerr": 3.74,
        "formula": "C19H16N2O3",
        "id": "cpd06224",
        "inchikey": "JWOCTFIJQXTYOK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Alangimarine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.17",
        "pkb": "1:14:-6.56;1:17:-5.62;1:21:-4.89;1:22:3.77",
        "smiles": "C=Cc1cncc2c(=O)n3c(cc12)-c1cc(O)c(OC)cc1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alangiside",
        "abstract_compound": null,
        "aliases": [
            "Name: Alangiside",
            "KEGG: C09330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.63,
        "deltagerr": 3.73,
        "formula": "C25H31NO10",
        "id": "cpd06225",
        "inchikey": "BCYNGTTVQNJTCV-MDXCLUIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.0,
        "name": "Alangiside",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.80;1:31:12.21;1:34:14.42;1:35:13.20;1:36:15.03",
        "pkb": "1:14:0.05;1:17:-5.11;1:23:-5.04;1:27:-4.16;1:31:-3.95;1:34:-3.68;1:35:-3.65;1:36:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(OC)c(O)cc4[C@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alpinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alpinine",
            "KEGG: C09331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.4,
        "deltagerr": 4.04,
        "formula": "C23H29NO6",
        "id": "cpd06226",
        "inchikey": "NGGOLDIRUNJLSH-GIWBLDEGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Alpinine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:6.15;1:6:-6.63;1:19:-4.30;1:21:-5.53;1:23:-4.81;1:25:-5.93;1:27:-5.18",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c(ccc(OC)c3OC)[C@H]1N(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thfglu",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-H4PteGlu(n); THF-polyglutamate; Tetrahydrofolyl-[Glu](n); Tetrahydrofolyl-[Glu](n+1); Tetrahydrofolyl-[Glu](n-1); Tetrahydropteroyl-[gamma-Glu]n; Tetrahydropteroyl-[gamma-Glu]n+1",
            "AlgaGEM: S_Tetrahydrofolyl_45__91_Glu_93__40_n_41__c",
            "AraGEM: S_Tetrahydrofolyl_45__91_Glu_93__40_n_41__c",
            "BiGG: thfglu",
            "JP_Creinhardtii_MSB: M_thfglu_c",
            "KEGG: C03541"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H33N9O12",
        "id": "cpd06227",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "THF-L-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amurensine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amurensine",
            "KEGG: C09333"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20NO4",
        "id": "cpd06228",
        "inchikey": "BXWVSGUITWLTOD-CABCVRRESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Amurensine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:10.17",
        "pkb": "1:12:7.74;1:15:-5.52;1:19:-6.20;1:22:-5.07;1:23:-4.99",
        "smiles": "COc1cc2c(cc1O)[C@H]1C[NH+](C)[C@@H](C2)c2cc3c(cc21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amurine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amurine",
            "KEGG: C09334"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20NO4",
        "id": "cpd06229",
        "inchikey": "HTAGIZQYGRLQQX-AUUYWEPGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Amurine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.65",
        "pkb": "1:15:7.36;1:17:-4.92;1:19:-5.46;1:21:-9.11;1:23:-6.11",
        "smiles": "COC1=C[C@]23CC[NH+](C)[C@H](Cc4cc5c(cc42)OCO5)C3=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ancistrocladine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ancistrocladine",
            "KEGG: C09335"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 194.46,
        "deltagerr": 4.23,
        "formula": "C25H30NO4",
        "id": "cpd06230",
        "inchikey": "XUFOYASAFNKRRE-GJZGRUSLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Ancistrocladine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.29",
        "pkb": "1:13:-5.83;1:14:-5.69;1:15:8.48;1:26:-5.07;1:28:-4.52",
        "smiles": "COc1cc(O)c(-c2c(C)cc(OC)c3c(OC)cccc23)c2c1[C@H](C)[NH2+][C@@H](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Angoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Angoline",
            "KEGG: C09336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.03,
        "deltagerr": 4.71,
        "formula": "C22H21NO5",
        "id": "cpd06231",
        "inchikey": "LVWAKZBZWYHYCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Angoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.85;1:8:-4.01;1:10:-4.91;1:16:-4.52;1:26:-5.79;1:27:-5.31",
        "smiles": "COc1ccc2c(c1OC)C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ankorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ankorine",
            "KEGG: C09337"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -58.77,
        "deltagerr": 2.5,
        "formula": "C19H30NO4",
        "id": "cpd06232",
        "inchikey": "UYQRWUWLBSTWCM-XEZPLFJOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Ankorine",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:20:17.09;1:22:10.10",
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        "smiles": "CC[C@H]1C[NH+]2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CCO",
        "source": "Primary Database"
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        "abbreviation": "Anolobine",
        "abstract_compound": null,
        "aliases": [
            "Name: Annolobine; Anolobine",
            "KEGG: C09338"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C17H16NO3",
        "id": "cpd06233",
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        "mass": 281.0,
        "name": "Anolobine",
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        "smiles": "Oc1ccc2c(c1)C[C@H]1[NH2+]CCc3cc4c(c-2c31)OCO4",
        "source": "Primary Database"
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        "abbreviation": "Anonaine",
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        "aliases": [
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            "KEGG: C09339"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C17H16NO2",
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        "pkb": "1:10:9.20;1:12:-5.04;1:16:-5.92",
        "smiles": "c1ccc2c(c1)C[C@H]1[NH2+]CCc3cc4c(c-2c31)OCO4",
        "source": "Primary Database"
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    {
        "abbreviation": "(-)-Apoglaziovine",
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        "aliases": [
            "Name: (-)-Apoglaziovine",
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        "formula": "C18H20NO3",
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        "smiles": "COc1cc2c3c(c1O)-c1cc(O)ccc1C[C@H]3[NH+](C)CC2",
        "source": "Primary Database"
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        "abbreviation": "(-)-Argemonine",
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        "aliases": [
            "Name: (-)-Argemonine; Argemonine",
            "KEGG: C09341"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25NO4",
        "id": "cpd06236",
        "inchikey": "QEOWCPFWLCIQSL-IRXDYDNUSA-N",
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        "name": "(-)-Argemonine",
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        "pkb": "1:5:6.68;1:14:-5.20;1:17:-4.75;1:23:-6.03;1:24:-5.58",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C",
        "source": "Primary Database"
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        "abbreviation": "Armepavine",
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            "KEGG: C09342"
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        "formula": "C19H24NO3",
        "id": "cpd06237",
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        "name": "Armepavine",
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        "smiles": "COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)[NH+](C)CC2",
        "source": "Primary Database"
    },
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        "abbreviation": "Atheroline",
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            "Name: Atheroline",
            "KEGG: C09343"
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        "deltagerr": 10000000.0,
        "formula": "C19H15NO5",
        "id": "cpd06238",
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        "name": "Atheroline",
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        "smiles": "COc1cc2c(cc1O)C(=O)c1nccc3cc(OC)c(OC)c-2c13",
        "source": "Primary Database"
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    {
        "abbreviation": "Artemisin",
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            "Name: Artemisin",
            "KEGG: C09344"
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        "id": "cpd06239",
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        "name": "Artemisin",
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        "smiles": "CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C=CC1=O",
        "source": "Primary Database"
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    {
        "abbreviation": "Artemorin",
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        "name": "Artemorin",
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        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)CC[C@@H](O)C(=C)CC[C@@H]12",
        "source": "Primary Database"
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    {
        "abbreviation": "Autumnolide",
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        "pkb": "1:4:-4.22;1:12:-3.42;1:14:-3.14;1:20:-6.87",
        "smiles": "C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@H](O)[C@@]3(C)[C@@H](O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atherospermidine",
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            "Name: Atherospermidine",
            "KEGG: C09347"
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        "formula": "C18H11NO4",
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        "name": "Atherospermidine",
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        "pkb": "1:8:-5.17;1:14:2.83;1:15:-8.65;1:19:-5.06",
        "smiles": "COc1c2c(c3c4c(nccc14)C(=O)c1ccccc1-3)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Backebergine",
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        "aliases": [
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        "pkb": "1:10:6.22;1:11:-6.78;1:12:-5.38",
        "smiles": "COc1cc2ccncc2cc1OC",
        "source": "Primary Database"
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    {
        "abbreviation": "Baileyin",
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        "name": "Baileyin",
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        "smiles": "C=C1C(=O)O[C@H]2C/C(C)=C\\[C@@H](O)C[C@@]3(C)O[C@@H]3C[C@H]12",
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    {
        "abbreviation": "Bakkenolide A",
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        "name": "Bakkenolide A",
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        "pkb": "1:11:-7.17",
        "smiles": "C=C1COC(=O)[C@@]12C[C@H]1CCC[C@H](C)[C@@]1(C)C2",
        "source": "Primary Database"
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    {
        "abbreviation": "Budlein A",
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            "Name: Budlein A",
            "KEGG: C09351"
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        "name": "Budlein A",
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        "pkb": "1:1:-2.79;1:5:-4.89;1:10:-7.49;1:21:-6.98;1:24:-6.48",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\\C)[C@@H]12)O3",
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    {
        "abbreviation": "Bebeerine",
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            "Name: (+)-Bebeerine; Bebeerine",
            "KEGG: C09352"
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        "name": "Bebeerine",
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        "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[NH+]1C",
        "source": "Primary Database"
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    {
        "abbreviation": "Calaxin",
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        "name": "Calaxin",
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        "abbreviation": "Canin",
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        "name": "Canin",
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        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13O[C@H]1[C@H]1O[C@@]1(C)[C@H]23",
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    {
        "abbreviation": "Chamissonin",
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        "smiles": "C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(C)=C/[C@@H](O)[C@H]12",
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    {
        "abbreviation": "Chamissonin diacetate",
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        "mass": 348.0,
        "name": "Chamissonin diacetate",
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        "smiles": "C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/[C@@H](OC(C)=O)[C@H]12",
        "source": "Primary Database"
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    {
        "abbreviation": "Berbamine",
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            "KEGG: C09357"
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        "linked_compound": null,
        "mass": 610.0,
        "name": "Berbamine",
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        "pka": "1:23:8.84",
        "pkb": "1:2:7.45;1:11:-6.06;1:14:-5.60;1:23:-6.30;1:24:-4.26;1:33:8.17;1:43:-5.22;1:45:-4.82",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorochrymorin",
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        "aliases": [
            "Name: Chlorochrymorin",
            "KEGG: C09358"
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        "mass": 314.0,
        "name": "Chlorochrymorin",
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        "pka": "1:15:13.55;1:17:15.18",
        "pkb": "1:4:-4.24;1:15:-3.43;1:17:-2.72;1:21:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1C[C@@H]([C@H](C)O)[C@@]13O[C@@H]1[C@@H](Cl)[C@](C)(O)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorohyssopifolin A",
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        "abbreviation": "Berberastine",
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        "name": "Berberastine",
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        "smiles": "COc1ccc2cc3[n+](cc2c1OC)CC(O)c1cc2c(cc1-3)OCO2",
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        "abbreviation": "Chromolaenide",
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        "abbreviation": "Cnicin",
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        "abbreviation": "Conchosin A",
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            "KEGG: C09363"
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        "pkb": "1:5:-3.68;1:10:-4.17;1:15:-7.71;1:20:-6.80",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H]1CO[C@@H]3CC(=O)[C@]2(C)[C@]13O",
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        "abbreviation": "Bicuculline",
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        "deltagerr": 3.78,
        "formula": "C20H17NO6",
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        "mass": 367.0,
        "name": "Bicuculline",
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        "pkb": "1:8:6.67;1:16:-7.73;1:18:-5.39;1:22:-4.90;1:25:-6.34;1:26:-5.86",
        "smiles": "CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3",
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        "abbreviation": "Boldine",
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        "aliases": [
            "Name: Boldine",
            "KEGG: C09365"
        ],
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        "deltagerr": 10000000.0,
        "formula": "C19H22NO4",
        "id": "cpd06260",
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        "name": "Boldine",
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        "pka": "1:19:10.11;1:23:9.48",
        "pkb": "1:8:7.03;1:14:-5.51;1:19:-5.12;1:22:-4.91;1:23:-5.12",
        "smiles": "COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[NH+]1C",
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    },
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        "abbreviation": "Bracteoline",
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            "KEGG: C09366"
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        "formula": "C19H22NO4",
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        "name": "Bracteoline",
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        "smiles": "COc1cc2c(cc1O)-c1c(O)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
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    },
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        "abbreviation": "Bulbocapnine",
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            "MetaCyc: CPD-19774"
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        "name": "Bulbocapnine",
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        "smiles": "COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)[NH+](C)CC4)OCO3",
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    },
    {
        "abbreviation": "(-)-Caaverine",
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        "aliases": [
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        "name": "(-)-Caaverine",
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        "smiles": "COc1cc2c3c(c1O)-c1ccccc1C[C@H]3[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calafatimine",
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            "KEGG: C09369"
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        "mass": 637.0,
        "name": "Calafatimine",
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        "source": "Primary Database"
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    {
        "abbreviation": "Cancentrine",
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        "aliases": [
            "Name: Cancentrine",
            "KEGG: C09370"
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        "name": "Cancentrine",
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    },
    {
        "abbreviation": "Capaurine",
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            "Name: Capaurine",
            "KEGG: C09371"
        ],
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        "deltagerr": 5.48,
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        "mass": 371.0,
        "name": "Capaurine",
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        "pka": "1:10:9.25",
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        "smiles": "COc1cc2c(c(O)c1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capnoidine",
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        "aliases": [
            "Name: (-)-Adlumidine; Capnoidine",
            "KEGG: C09372"
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        "deltagerr": 3.78,
        "formula": "C20H17NO6",
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        "mass": 367.0,
        "name": "Capnoidine",
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        "smiles": "CN1CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3",
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    {
        "abbreviation": "Conchosin B",
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        "aliases": [
            "Name: Conchosin B",
            "KEGG: C09373"
        ],
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        "deltagerr": 6.76,
        "formula": "C17H20O6",
        "id": "cpd06268",
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        "name": "Conchosin B",
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        "pka": "1:8:13.42",
        "pkb": "1:8:-3.49;1:12:-6.06;1:20:-6.74;1:23:-7.29",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(C)=O)[C@]1(O)C=CC(=O)[C@@]21C",
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    },
    {
        "abbreviation": "Confertiflorin",
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        "aliases": [
            "Name: (+)-Confertiflorin; Confertiflorin",
            "KEGG: C09374"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.59,
        "formula": "C17H22O5",
        "id": "cpd06269",
        "inchikey": "VWBKXLDATRBPOE-VICSMPQUSA-N",
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        "mass": 306.0,
        "name": "Confertiflorin",
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        "pka": "1:3:19.81",
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        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@H](C)[C@@H]1CCC(=O)[C@]12C",
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    },
    {
        "abbreviation": "Carnegine",
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        "aliases": [
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            "KEGG: C09375"
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        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 3.05,
        "formula": "C13H20NO2",
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        "name": "Carnegine",
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        "pka": "",
        "pkb": "1:8:7.85;1:12:-5.82;1:14:-5.12",
        "smiles": "COc1cc2c(cc1OC)[C@H](C)[NH+](C)CC2",
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        "abbreviation": "Confertifolin",
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            "KEGG: C09376"
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        "comprised_of": null,
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        "name": "Confertifolin",
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        "pka": "1:16:13.16",
        "pkb": "1:17:-6.89",
        "smiles": "CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(=O)OC3",
        "source": "Primary Database"
    },
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        "abbreviation": "Caseadine",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C09377"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.02,
        "formula": "C20H23NO4",
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        "linked_compound": null,
        "mass": 341.0,
        "name": "Caseadine",
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        "pka": "1:13:9.21",
        "pkb": "1:3:6.28;1:13:-5.68;1:17:-4.88;1:22:-5.38;1:23:-5.89",
        "smiles": "COc1cc2c(cc1OC)CN1CCc3ccc(OC)c(O)c3[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Confertin",
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        "aliases": [
            "Name: Confertin",
            "KEGG: C09378"
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        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Confertin",
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        "pka": "",
        "pkb": "1:12:-7.57;1:18:-6.77",
        "smiles": "C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coriamyrtin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coriamyrtin",
            "KEGG: C09379"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18O5",
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        "mass": 278.0,
        "name": "Coriamyrtin",
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        "pka": "1:12:12.84",
        "pkb": "1:5:-3.94;1:10:-4.58;1:12:-3.74;1:18:-7.12",
        "smiles": "C=C(C)[C@@H]1[C@@H]2C[C@]3(C)[C@](O)([C@H]1C(=O)O2)[C@H]1O[C@H]1[C@]31CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cassyfiline",
        "abstract_compound": null,
        "aliases": [
            "Name: Cassyfiline; Cassythine",
            "KEGG: C09380"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20NO5",
        "id": "cpd06275",
        "inchikey": "FZXIOJQNDYKPCE-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Cassyfiline",
        "notes": [
            "GC"
        ],
        "pka": "1:24:9.83",
        "pkb": "1:10:-5.50;1:14:8.90;1:17:-6.12;1:19:-5.06;1:22:-4.58;1:24:-5.12",
        "smiles": "COc1cc2c(cc1O)C[C@@H]1[NH2+]CCc3c(OC)c4c(c-2c31)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coronopilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coronopilin",
            "KEGG: C09381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.5,
        "deltagerr": 6.76,
        "formula": "C15H20O4",
        "id": "cpd06276",
        "inchikey": "GEUJJEYGSRWXPC-JISBIHODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Coronopilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.93;1:11:19.90",
        "pkb": "1:10:-3.27;1:12:-7.66;1:19:-6.79",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Costunolide",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Costunolide; (+)-costunolide; Costunolide",
            "CornCyc: CPD-9410",
            "KEGG: C09382",
            "MetaCyc: CPD-9410",
            "PlantCyc: CPD-9410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O2",
        "id": "cpd06277",
        "inchikey": "HRYLQFBHBWLLLL-AHNJNIBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Costunolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-6.87",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)CC/C=C(\\C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cyclocostunolide",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Cyclocostunolide",
            "KEGG: C09383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.09,
        "deltagerr": 4.61,
        "formula": "C15H20O2",
        "id": "cpd06278",
        "inchikey": "UHODXTMZSDNATP-SFDCQRBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "alpha-Cyclocostunolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC=C(C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cyclocostunolide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Cyclocostunolide",
            "KEGG: C09384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.55,
        "deltagerr": 5.96,
        "formula": "C15H20O2",
        "id": "cpd06279",
        "inchikey": "XUYAKPXYKQEFPD-SFDCQRBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "beta-Cyclocostunolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCCC(=C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cynaropicrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cynaropicrin",
            "KEGG: C09385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.86,
        "deltagerr": 7.36,
        "formula": "C19H22O6",
        "id": "cpd06280",
        "inchikey": "KHSCYOFDKADJDJ-NQLMQOPMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Cynaropicrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:20.00;1:19:14.42;1:25:15.07",
        "pkb": "1:17:-6.60;1:19:-2.97;1:22:-7.20;1:25:-2.84",
        "smiles": "C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Damsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Damsin",
            "KEGG: C09386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.51,
        "deltagerr": 4.6,
        "formula": "C15H20O3",
        "id": "cpd06281",
        "inchikey": "HPJYKMSFRBJOSW-JHSUYXJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Damsin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.62;1:18:-6.78",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1CCC(=O)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrocostus lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrocostus lactone",
            "KEGG: C09387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.48,
        "deltagerr": 7.31,
        "formula": "C15H18O2",
        "id": "cpd06282",
        "inchikey": "NETSQGRTUNRXEO-XUXIUFHCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Dehydrocostus lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CCC(=C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyelephantopin",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyelephantopin",
            "KEGG: C09388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20O6",
        "id": "cpd06283",
        "inchikey": "JMUOPRSXUVOHFE-GZZMZBIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Deoxyelephantopin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.54;1:21:13.56",
        "pkb": "1:4:-6.39;1:16:-6.87;1:23:-7.35",
        "smiles": "C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Cassythicine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Cassythicine",
            "KEGG: C09389"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20NO4",
        "id": "cpd06284",
        "inchikey": "MPWZJVCAMFAIGV-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "(+)-Cassythicine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:9.70",
        "pkb": "1:10:-5.44;1:12:6.98;1:17:-6.14;1:22:-4.89;1:23:-5.12",
        "smiles": "COc1cc2c(cc1O)C[C@H]1c3c(cc4c(c3-2)OCO4)CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephaeline",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephaeline; cephaeline",
            "KEGG: C09390",
            "MetaCyc: CPD-14816"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 6.92,
        "deltagerr": 3.77,
        "formula": "C28H40N2O4",
        "id": "cpd06285",
        "inchikey": "DTGZHCFJNDAHEN-OZEXIGSWSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Cephaeline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:10.09",
        "pkb": "1:3:8.51;1:16:-5.88;1:19:-5.34;1:23:9.15;1:32:-4.83;1:33:-5.10",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cepharanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cepharanthine",
            "KEGG: C09391"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H40N2O6",
        "id": "cpd06286",
        "inchikey": "YVPXVXANRNDGTA-WDYNHAJCSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Cepharanthine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:7.52;1:11:-5.83;1:13:-6.35;1:14:-4.78;1:29:-4.23;1:36:-5.15;1:40:-5.47;1:42:8.14",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[NH+](C)[C@@H]5C2)OCO4)CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Deoxylactucin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Deoxylactucin",
            "KEGG: C09392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.59,
        "deltagerr": 3.61,
        "formula": "C15H16O4",
        "id": "cpd06287",
        "inchikey": "NIYXMGSLECQTQT-BPNCWPANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "8-Deoxylactucin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.95;1:17:14.95",
        "pkb": "1:14:-6.14;1:17:-2.76;1:19:-7.07",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corpaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Corpaine",
            "KEGG: C09393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.52,
        "deltagerr": 5.27,
        "formula": "C20H19NO6",
        "id": "cpd06288",
        "inchikey": "NVOAXRBBRLDXSC-VQTJNVASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Corpaine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.92;1:20:10.08",
        "pkb": "1:5:4.88;1:9:-3.72;1:11:-8.78;1:20:-5.08;1:22:-6.17;1:24:-4.98;1:25:-5.51",
        "smiles": "COc1cc2c(cc1O)[C@]1(C(=O)c3ccc4c(c3[C@@H]1O)OCO4)N(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desacetoxymatricarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Desacetoxymatricarin; Leucodin",
            "KEGG: C09394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.59,
        "deltagerr": 2.86,
        "formula": "C15H18O3",
        "id": "cpd06289",
        "inchikey": "BJPSSVHNEGMBDQ-NUZBWSBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Desacetoxymatricarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.23",
        "pkb": "1:14:-5.14;1:18:-7.27",
        "smiles": "CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desacetyleupaserrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Deacetyleupaserrin; Desacetyleupaserrin",
            "KEGG: C09395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O6",
        "id": "cpd06290",
        "inchikey": "WQBVXCQSQYBGGT-OPDDCXCPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Desacetyleupaserrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.55;1:22:14.39;1:25:15.05",
        "pkb": "1:14:-6.61;1:18:-7.21;1:22:-2.99;1:25:-2.85",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)[C@H](O)C/C=C(\\C)C[C@@H](OC(=O)/C(=C\\C)CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrogriesenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrogriesenin",
            "KEGG: C09396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18O4",
        "id": "cpd06291",
        "inchikey": "QOWDVJAIJZLWBJ-UXOAXIEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Dihydrogriesenin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-4.94;1:10:-4.09;1:19:-6.87",
        "smiles": "C=C1C(=O)O[C@@H]2C[C@]34CO[C@](C)(CCC3=CC[C@H]12)O4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydromikanolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydromikanolide",
            "KEGG: C09397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H16O6",
        "id": "cpd06292",
        "inchikey": "UOQXZMNXWXQCJU-XMOWUHPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Dihydromikanolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.65",
        "pkb": "1:10:-7.36;1:15:-3.95;1:16:-4.59;1:19:-6.76",
        "smiles": "C[C@H]1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cularicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cularicine",
            "KEGG: C09398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H17NO4",
        "id": "cpd06293",
        "inchikey": "RUNKBNVIYGVBMW-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Cularicine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:8.62",
        "pkb": "1:6:6.20;1:7:-4.66;1:15:-6.30;1:20:-6.03;1:21:-5.28",
        "smiles": "CN1CCc2ccc(O)c3c2[C@@H]1Cc1cc2c(cc1O3)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Drimenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Drimenin",
            "KEGG: C09399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.41,
        "deltagerr": 3.86,
        "formula": "C15H22O2",
        "id": "cpd06294",
        "inchikey": "BQNSBENKJCLJGN-ZOWXZIJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Drimenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-7.14",
        "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC=C1COC(=O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cularidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cularidine",
            "KEGG: C09400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21NO4",
        "id": "cpd06295",
        "inchikey": "ITGZZZYNPULRNZ-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Cularidine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:8.62",
        "pkb": "1:6:6.23;1:7:-4.57;1:15:-6.30;1:21:-5.10;1:22:-5.68",
        "smiles": "COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eleganin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eleganin",
            "KEGG: C09401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26O9",
        "id": "cpd06296",
        "inchikey": "RPCAPUZHOOCZMO-ALPYKIIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Eleganin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:19.58;1:31:15.07",
        "pkb": "1:4:-3.95;1:6:-4.58;1:22:-6.44;1:23:-6.92;1:30:-7.40;1:31:-2.77",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\\COC(C)=O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elephantin",
        "abstract_compound": null,
        "aliases": [
            "Name: Elephantin",
            "KEGG: C09402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22O7",
        "id": "cpd06297",
        "inchikey": "HSTUUCOYVIWGLJ-DXUAHVLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Elephantin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.27;1:16:13.02",
        "pkb": "1:6:-4.24;1:15:-6.86;1:23:-6.38;1:24:-7.34",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)CC1=C[C@@H](C[C@@]3(C)O[C@H]23)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elephantopin",
        "abstract_compound": null,
        "aliases": [
            "Name: Elephantopin",
            "KEGG: C09403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20O7",
        "id": "cpd06298",
        "inchikey": "WIQOUTANBFOBPB-KIVXNUBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Elephantopin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.27;1:16:13.02",
        "pkb": "1:6:-4.24;1:15:-6.87;1:23:-6.39;1:24:-7.35",
        "smiles": "C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Encelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Encelin",
            "KEGG: C09404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.27,
        "deltagerr": 5.93,
        "formula": "C15H16O3",
        "id": "cpd06299",
        "inchikey": "LXMUZMFQJGRVFW-NDPMZMCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Encelin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.90;1:17:-6.88",
        "smiles": "C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)C(=C)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enhydrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Enhydrin",
            "KEGG: C09405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H28O10",
        "id": "cpd06300",
        "inchikey": "VCBNPTWPJQLHQN-RONMCRSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Enhydrin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.44",
        "pkb": "1:6:-3.97;1:15:-6.44;1:24:-7.82;1:26:-6.90;1:28:-7.30;1:30:-4.57",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)OC1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\\CC[C@@]1(C)O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eremanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eremanthin",
            "KEGG: C09406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.84,
        "deltagerr": 5.47,
        "formula": "C15H18O2",
        "id": "cpd06301",
        "inchikey": "BWRZDLYJNURUHS-XUXIUFHCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Eremanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@@H]1CCC(=C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eremantholide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Eremantholide; Eremantholide A",
            "KEGG: C09407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O6",
        "id": "cpd06302",
        "inchikey": "LOILTCBRRAVDAF-ZMIPQNLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Eremantholide A",
        "notes": [
            "GC"
        ],
        "pka": "1:13:11.26",
        "pkb": "1:8:-4.25;1:13:-4.43;1:14:-7.46;1:19:-5.00;1:25:-6.81",
        "smiles": "C/C1=C/[C@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eremofrullanolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Eremofrullanolide",
            "KEGG: C09408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.15,
        "deltagerr": 4.35,
        "formula": "C15H20O2",
        "id": "cpd06303",
        "inchikey": "OAPAQBTVYKCGMG-SUDQYYNISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Eremofrullanolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eremophilenolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Eremophilenolide",
            "KEGG: C09409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.05,
        "deltagerr": 3.86,
        "formula": "C15H22O2",
        "id": "cpd06304",
        "inchikey": "AEQDXSFIHGWHDV-XPGAZNKBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Eremophilenolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.51",
        "pkb": "1:16:-6.88",
        "smiles": "CC1=C2C[C@]3(C)[C@@H](C)CCC[C@@H]3C[C@@H]2OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cularimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cularimine",
            "KEGG: C09410"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO4",
        "id": "cpd06305",
        "inchikey": "KTKYPZQQXSZXCE-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Cularimine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:8.47;1:7:-4.26;1:19:-5.67;1:20:-4.77;1:23:-5.20",
        "smiles": "COc1cc2c(cc1OC)Oc1c(OC)ccc3c1[C@H](C2)[NH2+]CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cularine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cularine",
            "KEGG: C09411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23NO4",
        "id": "cpd06306",
        "inchikey": "DTMXRZMJFCVJQS-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Cularine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:6.48;1:7:-4.49;1:19:-5.85;1:20:-4.97;1:23:-5.38",
        "smiles": "COc1cc2c(cc1OC)Oc1c(OC)ccc3c1[C@H](C2)N(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erioflorin acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Erioflorin acetate",
            "KEGG: C09412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26O7",
        "id": "cpd06307",
        "inchikey": "RXIZKFBTUOTBOZ-PTZLTHSXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Erioflorin acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.58",
        "pkb": "1:5:-6.43;1:9:-4.22;1:25:-6.91;1:28:-7.40",
        "smiles": "C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erioflorin methacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Erioflorin methacrylate",
            "KEGG: C09413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H28O7",
        "id": "cpd06308",
        "inchikey": "DFCLHINCVSRYBX-FVQSLUMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Erioflorin methacrylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.58",
        "pkb": "1:5:-6.38;1:9:-4.22;1:25:-7.34;1:28:-6.86",
        "smiles": "C=C(C)C(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C\\1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eriolangin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eriolangin",
            "KEGG: C09414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.7,
        "deltagerr": 3.05,
        "formula": "C20H28O6",
        "id": "cpd06309",
        "inchikey": "FCDRLRIIZKINNV-WLHXTXINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Eriolangin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.46;1:17:15.13;1:20:16.86",
        "pkb": "1:13:-7.17;1:17:-2.74;1:20:-1.99;1:24:-6.57",
        "smiles": "C=C1C(=O)O[C@@H]2CC(CO)=C([C@@H](C)CCCO)[C@@H](OC(=O)/C(C)=C\\C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daphnandrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Daphnandrine",
            "KEGG: C09415"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H40N2O6",
        "id": "cpd06310",
        "inchikey": "REKCBEFSIKOPTD-IZLXSDGUSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Daphnandrine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.75",
        "pkb": "1:5:-4.63;1:8:7.51;1:13:-5.43;1:19:-5.81;1:23:-5.37;1:33:9.39;1:34:-4.05;1:43:-5.02",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[NH2+][C@@H]4C2)CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupachlorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eupachlorin",
            "KEGG: C09416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -183.36,
        "deltagerr": 4.66,
        "formula": "C20H25ClO7",
        "id": "cpd06311",
        "inchikey": "VCAKAFVZYNRGKS-WBNZXOOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Eupachlorin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.78;1:16:13.65;1:17:14.64",
        "pkb": "1:5:-3.73;1:16:-3.44;1:17:-3.08;1:20:-7.17;1:23:-6.56",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\\C)C[C@](O)(CCl)[C@@H]1[C@H](O)C=C(C)[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupachlorin acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Eupachlorin acetate",
            "KEGG: C09417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -220.81,
        "deltagerr": 4.71,
        "formula": "C22H27ClO8",
        "id": "cpd06312",
        "inchikey": "WVTMFOWXYVFVDE-UPVVJIFBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "Eupachlorin acetate",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:5:12.79;1:17:13.71",
        "pkb": "1:5:-3.73;1:17:-3.45;1:21:-6.91;1:25:-7.40;1:28:-6.43",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\\C)C[C@](O)(CCl)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daphnoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Daphnoline",
            "KEGG: C09418"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H38N2O6",
        "id": "cpd06313",
        "inchikey": "AKGWXHYTRBFUAD-SXOMAYOGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Daphnoline",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.50;1:43:8.40",
        "pkb": "1:5:-4.75;1:8:7.48;1:13:-5.43;1:19:-5.23;1:23:-5.73;1:34:8.97;1:35:-4.10;1:43:-6.30",
        "smiles": "COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3[NH2+]CC2)[NH+](C)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dauricine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dauricine",
            "KEGG: C09419"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 315.66,
        "deltagerr": 6.9,
        "formula": "C38H46N2O6",
        "id": "cpd06314",
        "inchikey": "AQASRZOCERRGBL-ROJLCIKYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Dauricine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:8.93",
        "pkb": "1:7:-4.24;1:20:8.33;1:25:-5.24;1:27:-6.06;1:29:-6.30;1:32:7.76;1:41:-4.84;1:42:-5.61",
        "smiles": "COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CC[NH+]4C)ccc3O)cc1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emetamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Emetamine",
            "KEGG: C09420"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 35.03,
        "deltagerr": 3.83,
        "formula": "C29H37N2O4",
        "id": "cpd06315",
        "inchikey": "MBYXEBXZARTUSS-HMHJJOSWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "Emetamine",
        "notes": [
            "GC",
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        ],
        "pka": "",
        "pkb": "1:3:8.68;1:16:-5.87;1:19:-5.37;1:23:6.52;1:32:-4.87;1:33:-6.83",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emetine",
        "abstract_compound": null,
        "aliases": [
            "Name: Emetine; emetine",
            "KEGG: C09421",
            "MetaCyc: CPD-14817"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 21.57,
        "deltagerr": 3.94,
        "formula": "C29H42N2O4",
        "id": "cpd06316",
        "inchikey": "AUVVAXYIELKVAI-CKBKHPSWSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Emetine",
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            "GC",
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        ],
        "pka": "",
        "pkb": "1:3:8.53;1:15:-5.54;1:17:-6.00;1:24:9.23;1:32:-5.14;1:33:-4.67",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21",
        "source": "Primary Database"
    },
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        "abbreviation": "Erysonine",
        "abstract_compound": null,
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            "Name: Erysonine",
            "KEGG: C09422"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C17H20NO3",
        "id": "cpd06317",
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        "mass": 285.0,
        "name": "Erysonine",
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        ],
        "pka": "1:17:14.80;1:20:10.00",
        "pkb": "1:3:8.63;1:17:-2.89;1:19:-5.43;1:20:-5.10",
        "smiles": "COc1cc2c(cc1O)CC[NH+]1CC=C3C=C[C@H](O)C[C@]321",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erysotrine",
        "abstract_compound": null,
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            "Name: Erysotrine",
            "KEGG: C09423"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C19H24NO3",
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        "is_obsolete": 0,
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        "mass": 313.0,
        "name": "Erysotrine",
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        ],
        "pka": "",
        "pkb": "1:3:8.97;1:17:-4.40;1:19:-5.82;1:20:-5.17",
        "smiles": "COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CC[NH+]3CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythratidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythratidine",
            "KEGG: C09424"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26NO4",
        "id": "cpd06319",
        "inchikey": "YUWBVDCNLWYPIU-IPELMVKDSA-O",
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        "is_obsolete": 0,
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        "mass": 331.0,
        "name": "Erythratidine",
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        "smiles": "COc1cc2c(cc1OC)[C@]13C[C@@H](OC)[C@@H](O)C=C1CC[NH+]3CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupachloroxin",
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            "KEGG: C09425"
        ],
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        "mass": 428.0,
        "name": "Eupachloroxin",
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            "EQ"
        ],
        "pka": "1:5:12.29;1:13:14.12;1:16:13.43",
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        "source": "Primary Database"
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        "abbreviation": "Eschscholtzidine",
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        "aliases": [
            "Name: (5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl- benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine; (5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine; Eschscholtzidine",
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H21NO4",
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        "smiles": "COc1cc2c(cc1OC)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4",
        "source": "Primary Database"
    },
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        "abbreviation": "Eupacunin",
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        "source": "Primary Database"
    },
    {
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        "source": "Primary Database"
    },
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            "KEGG: C09429"
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    },
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            "KEGG: C09430"
        ],
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        "formula": "C20H16NO4",
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        "name": "Fagaridine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupaformosanin",
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    },
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        "abbreviation": "Eupahyssopin",
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    },
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    },
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        "abbreviation": "Euparotin acetate",
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    },
    {
        "abbreviation": "Eupaserrin",
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    },
    {
        "abbreviation": "Eupatocunin",
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    },
    {
        "abbreviation": "Eupatolide",
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        "aliases": [
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            "KEGG: C09440"
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        "comprised_of": null,
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        "formula": "C15H20O3",
        "id": "cpd06335",
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        "mass": 248.0,
        "name": "Eupatolide",
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        "pka": "1:11:14.70",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Fetidine",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C09441"
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        "mass": 682.0,
        "name": "Fetidine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.91",
        "pkb": "1:8:7.76;1:14:-5.17;1:19:-5.53;1:21:-5.97;1:23:-4.29;1:36:6.70;1:46:-4.82;1:47:-5.19",
        "smiles": "COc1cc2c(cc1OC)[C@H](Cc1ccc(OC)c(OC)c1Oc1cc3c(cc1OC)-c1c(O)c(OC)cc4c1[C@H](C3)N(C)CC4)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupatoriopicrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eupatoriopicrin",
            "KEGG: C09442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O6",
        "id": "cpd06337",
        "inchikey": "VWJYWGYJIDQUEG-DKDOXNMLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Eupatoriopicrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.55;1:25:15.65;1:26:14.79",
        "pkb": "1:4:-7.22;1:16:-6.61;1:25:-2.56;1:26:-2.85",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)CC/C=C(\\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupatoroxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eupatoroxin",
            "KEGG: C09443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.51,
        "deltagerr": 10.58,
        "formula": "C20H24O8",
        "id": "cpd06338",
        "inchikey": "QUSNLLJZMPVTTC-ZDHOEGKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Eupatoroxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.31;1:20:13.79",
        "pkb": "1:4:-6.57;1:9:-3.97;1:11:-4.54;1:19:-3.93;1:20:-3.38;1:25:-7.17",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\\C)C[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumaricine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fumaricine",
            "KEGG: C09444"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -62.04,
        "deltagerr": 5.35,
        "formula": "C21H24NO5",
        "id": "cpd06339",
        "inchikey": "QDNMFIYGVRUVCE-LEWJYISDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Fumaricine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.28",
        "pkb": "1:5:7.59;1:9:-3.55;1:19:-5.30;1:21:-5.72;1:23:-4.83;1:25:-6.24",
        "smiles": "COc1cc2c(cc1OC)[C@@]1(Cc3ccc4c(c3[C@@H]1O)OCO4)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gigantine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gigantine",
            "KEGG: C09445"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 87.83,
        "deltagerr": 3.16,
        "formula": "C13H20NO3",
        "id": "cpd06340",
        "inchikey": "HRJQUAXWKYISJC-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Gigantine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.09",
        "pkb": "1:8:7.24;1:11:-4.87;1:13:-5.11;1:15:-5.82",
        "smiles": "COc1cc2c(c(O)c1OC)CC[NH+](C)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glaucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-glaucine; Glaucine",
            "KEGG: C09446",
            "MetaCyc: CPD-19773"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO4",
        "id": "cpd06341",
        "inchikey": "RUZIUYOSRDWYQF-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Glaucine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-5.95;1:12:7.01;1:17:-5.49;1:22:-4.63;1:24:-5.09",
        "smiles": "COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-epi-Eupatoroxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-epi-Eupatoroxin",
            "KEGG: C09447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.51,
        "deltagerr": 10.58,
        "formula": "C20H24O8",
        "id": "cpd06342",
        "inchikey": "QUSNLLJZMPVTTC-MGJUGYCASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "10-epi-Eupatoroxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.31;1:20:13.79",
        "pkb": "1:4:-6.57;1:9:-3.97;1:11:-4.54;1:19:-3.93;1:20:-3.38;1:25:-7.17",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\\C)C[C@@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupatundin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eupatundin",
            "KEGG: C09448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.63,
        "deltagerr": 8.37,
        "formula": "C20H24O7",
        "id": "cpd06343",
        "inchikey": "NFHWFFQENCGSQZ-VAGPNBDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Eupatundin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.33;1:20:13.81",
        "pkb": "1:4:-6.57;1:9:-3.96;1:11:-4.26;1:20:-3.37;1:24:-7.17",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\\C)CC(=C)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Euponin",
        "abstract_compound": null,
        "aliases": [
            "Name: Euponin",
            "KEGG: C09449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.85,
        "deltagerr": 5.42,
        "formula": "C20H24O6",
        "id": "cpd06344",
        "inchikey": "IWNYNBDVMJGLFZ-IUJWRRDJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Euponin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.93;1:23:15.14",
        "pkb": "1:4:-6.56;1:10:-4.23;1:22:-7.17;1:23:-2.74",
        "smiles": "C=C1C(=O)O[C@@H]2[C@@H]3C(=C(CO)C[C@@H](OC(=O)/C(C)=C\\C)[C@@H]12)C[C@H]1O[C@@]31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farinosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Farinosin",
            "KEGG: C09450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.67,
        "deltagerr": 4.59,
        "formula": "C15H18O4",
        "id": "cpd06345",
        "inchikey": "CYMAWWCMMZZOTB-KJMJJSJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Farinosin",
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            "EQ"
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        "pka": "1:19:12.29",
        "pkb": "1:11:-4.90;1:17:-7.46;1:19:-3.98",
        "smiles": "C=C1C(=O)C=C[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fastigilin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Fastigilin B",
            "KEGG: C09451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.56,
        "deltagerr": 4.17,
        "formula": "C20H26O6",
        "id": "cpd06346",
        "inchikey": "DLISCHVYLYGCNV-HJDABSCOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Fastigilin B",
        "notes": [
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            "EQ"
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        "pka": "1:7:17.07;1:21:13.90",
        "pkb": "1:18:-5.12;1:20:-6.65;1:21:-3.28;1:22:-7.28",
        "smiles": "CC(C)=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fastigilin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Fastigilin C",
            "KEGG: C09452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -134.33,
        "deltagerr": 4.68,
        "formula": "C20H24O6",
        "id": "cpd06347",
        "inchikey": "QQEQKSVDPDNRRR-GQDZUWFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Fastigilin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.05;1:21:13.89",
        "pkb": "1:18:-5.12;1:20:-6.57;1:21:-3.28;1:22:-7.16",
        "smiles": "C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C=C(C)C)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Florilenalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Florilenalin",
            "KEGG: C09453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.31,
        "deltagerr": 5.47,
        "formula": "C15H20O4",
        "id": "cpd06348",
        "inchikey": "RBLYUGWIFLXCPD-VZGVWICMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Florilenalin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.43;1:13:15.14",
        "pkb": "1:10:-2.94;1:13:-2.89;1:19:-6.87",
        "smiles": "C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Frullanolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Frullanolide",
            "KEGG: C09454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.73,
        "deltagerr": 4.41,
        "formula": "C15H20O2",
        "id": "cpd06349",
        "inchikey": "PJPHIAMRKUNVSU-NJZAAPMLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Frullanolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-6.88",
        "smiles": "C=C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gaillardin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gaillardin",
            "KEGG: C09455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.4,
        "deltagerr": 4.01,
        "formula": "C17H22O5",
        "id": "cpd06350",
        "inchikey": "UTPGJEROJZHISI-DFGCRIRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Gaillardin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.68",
        "pkb": "1:13:-2.94;1:18:-7.25;1:22:-6.63",
        "smiles": "C=C1C(=O)O[C@H]2C=C(C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geigerin",
        "abstract_compound": null,
        "aliases": [
            "Name: Geigerin",
            "KEGG: C09456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.02,
        "deltagerr": 2.82,
        "formula": "C15H20O4",
        "id": "cpd06351",
        "inchikey": "BFWXQSLJSDLIAA-GSGOXJSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Geigerin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.18",
        "pkb": "1:8:-3.16;1:15:-5.79;1:19:-7.13",
        "smiles": "CC1=C2[C@@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@H](C)[C@H]2CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glaziovine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glaziovine; glaziovine; suavedol",
            "KEGG: C09457",
            "MetaCyc: CPD-20725"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO3",
        "id": "cpd06352",
        "inchikey": "PNJUPRNTSWJWAX-CYBMUJFWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Glaziovine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.85",
        "pkb": "1:13:-5.15;1:14:8.03;1:18:-5.17;1:21:-5.80",
        "smiles": "COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gyrocarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gyrocarpine",
            "KEGG: C09458"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H42N2O6",
        "id": "cpd06353",
        "inchikey": "VXPVPAHQYCJDTP-URLMMPGGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Gyrocarpine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.64",
        "pkb": "1:5:-4.80;1:8:7.54;1:13:-5.98;1:19:-5.16;1:23:-5.54;1:33:8.15;1:34:-4.24;1:42:-5.18",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(O)c(OC)c3Oc3cc4c(cc3OC)CC[NH+](C)[C@H]4C2)CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hasubanonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hasubanonine",
            "KEGG: C09459"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28NO5",
        "id": "cpd06354",
        "inchikey": "DXUSNRCTWFHYFS-LEWJYISDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Hasubanonine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.81",
        "pkb": "1:13:7.26;1:15:-7.24;1:18:-5.44;1:19:-9.97;1:20:-5.95;1:22:-4.89",
        "smiles": "COC1=C(OC)[C@]23CCc4ccc(OC)c(OC)c4[C@]2(CC[NH+]3C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heliamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Heliamine",
            "KEGG: C09460"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 96.29,
        "deltagerr": 2.61,
        "formula": "C11H16NO2",
        "id": "cpd06355",
        "inchikey": "CEIXWJHURKEBMQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Heliamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:8.81;1:11:-4.90;1:12:-5.61",
        "smiles": "COc1cc2c(cc1OC)C[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hernandezine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hernandezine",
            "KEGG: C09461"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H46N2O7",
        "id": "cpd06356",
        "inchikey": "FUZMQNZACIFDBL-KYJUHHDHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "Hernandezine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.70;1:10:7.33;1:12:-6.04;1:14:-5.33;1:27:-5.63;1:34:-5.03;1:37:8.26;1:47:-4.19",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-alpha-Hydrastine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Hydrastine",
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        "abbreviation": "Broussonin C",
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        "aliases": [
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            "KEGG: C09524"
        ],
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        "abbreviation": "Picrotin",
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        "name": "Picrotin",
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        "abbreviation": "Picrotoxinin",
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            "KEGG: C09529"
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        "source": "Primary Database"
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        "abbreviation": "Pleniradin",
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            "KEGG: C09530"
        ],
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        "abbreviation": "Plenolin",
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            "KEGG: C09531"
        ],
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        "source": "Primary Database"
    },
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        "abbreviation": "Polhovolide",
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        "aliases": [
            "Name: Polhovolide",
            "KEGG: C09532"
        ],
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        "name": "Polhovolide",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Provincialin",
        "abstract_compound": null,
        "aliases": [
            "Name: Provincialin",
            "KEGG: C09533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H34O10",
        "id": "cpd06428",
        "inchikey": "RQCXPCGOVWKZCE-UUFJRKJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Provincialin",
        "notes": [
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        "pka": "1:1:19.55;1:36:14.80;1:37:15.64",
        "pkb": "1:14:-6.34;1:18:-7.13;1:25:-7.56;1:35:-6.77;1:36:-2.85;1:37:-2.56",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudoivalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudoivalin",
            "KEGG: C09534"
        ],
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        "comprised_of": null,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 248.0,
        "name": "Pseudoivalin",
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        "pka": "1:10:19.59",
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        "source": "Primary Database"
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    {
        "abbreviation": "Pycnolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pycnolide",
            "KEGG: C09535"
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        "deltagerr": 2.04,
        "formula": "C20H28O6",
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        "mass": 364.0,
        "name": "Pycnolide",
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        "pka": "1:1:19.55;1:21:15.13;1:25:16.36",
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        "smiles": "C=C1C(=O)O[C@H](/C=C(\\C)CO)[C@H]1[C@@H](C/C(C)=C/CO)OC(=O)/C(C)=C\\C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrethrosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrethrosin",
            "KEGG: C09536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O5",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Pyrethrosin",
        "notes": [
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        "pka": "1:9:19.60",
        "pkb": "1:3:-4.22;1:19:-6.64;1:22:-7.25",
        "smiles": "C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@@H](OC(C)=O)[C@H]12",
        "source": "Primary Database"
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    {
        "abbreviation": "Quadrone",
        "abstract_compound": null,
        "aliases": [
            "Name: Quadrone",
            "KEGG: C09537"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
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        "inchikey": "BBIDMUQZCCGABN-UXSWQMMLSA-N",
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        "is_core": 1,
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        "mass": 248.0,
        "name": "Quadrone",
        "notes": [
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        "pka": "1:3:19.89",
        "pkb": "1:14:-7.62;1:16:-6.93",
        "smiles": "CC1(C)C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Artemisinin",
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        "aliases": [
            "Name: (+)-Arteannuin; 1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one; Arteannuin; Artemisinin; Artemisinina; Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one; Qing Hau Sau; Quing Hau Sau; artemisinin; qinghaosu",
            "KEGG: C09538",
            "MetaCyc: CPD-7561",
            "PlantCyc: CPD-7561"
        ],
        "charge": 0,
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        "mass": 282.0,
        "name": "Artemisinin",
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        "pka": "",
        "pkb": "1:5:-5.28;1:6:-4.43;1:12:-6.99;1:19:-7.59",
        "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Radiatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Radiatin",
            "KEGG: C09539"
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        "mass": 348.0,
        "name": "Radiatin",
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        "pka": "1:7:17.07;1:21:13.90",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ridentin",
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        "aliases": [
            "Name: Ridentin",
            "KEGG: C09540"
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        "source": "Primary Database"
    },
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        "abbreviation": "Isoboldine",
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        "aliases": [
            "Name: (+)-Isoboldine; (S)-Isoboldine; 2,10-Dimethoxy-6aalpha-aporphine-1,9-diol; 6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-; Isoboldine",
            "KEGG: C09541"
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        "mass": 327.0,
        "name": "Isoboldine",
        "notes": [
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        "pka": "1:14:10.21;1:23:9.51",
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        "smiles": "COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3-2)CC[NH+]1C",
        "source": "Primary Database"
    },
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        "abbreviation": "Salonitenolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Salonitenolide",
            "KEGG: C09542"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 264.0,
        "name": "Salonitenolide",
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        "pka": "1:10:14.57;1:19:15.28",
        "pkb": "1:10:-2.93;1:12:-6.88;1:19:-2.73",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\CO)CC/C=C(\\C)C[C@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isochondrodendrine",
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        "aliases": [
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            "KEGG: C09543"
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        "charge": 2,
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        "mass": 596.0,
        "name": "Isochondrodendrine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.97;1:38:9.55",
        "pkb": "1:5:7.91;1:13:-5.43;1:16:-4.92;1:21:-4.48;1:23:-5.30;1:24:7.32;1:38:-5.43;1:41:-5.75",
        "smiles": "COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3[NH+](C)CC2)CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Santamarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Santamarin",
            "KEGG: C09544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.93,
        "deltagerr": 4.57,
        "formula": "C15H20O3",
        "id": "cpd06439",
        "inchikey": "PLSSEPIRACGCBO-PFFFPCNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Santamarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.63",
        "pkb": "1:13:-2.96;1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Santonin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Santonin",
            "KEGG: C09545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.32,
        "deltagerr": 3.77,
        "formula": "C15H18O3",
        "id": "cpd06440",
        "inchikey": "XJHDMGJURBVLLE-OMSPQPPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "beta-Santonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-6.07;1:18:-7.40",
        "smiles": "CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isococculidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-; Isococculidine",
            "KEGG: C09546"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO2",
        "id": "cpd06441",
        "inchikey": "FWXCNFQLKQCXQP-ZVZYQTTQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Isococculidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:10.22;1:17:-4.45;1:19:-5.45",
        "smiles": "COc1ccc2c(c1)[C@]13C[C@@H](OC)C=C[C@H]1CC[NH+]3CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saupirin",
        "abstract_compound": null,
        "aliases": [
            "Name: Saupirin",
            "KEGG: C09547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.86,
        "deltagerr": 7.36,
        "formula": "C19H22O6",
        "id": "cpd06442",
        "inchikey": "KHSCYOFDKADJDJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Saupirin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:20.00;1:18:14.42;1:22:15.07",
        "pkb": "1:16:-6.60;1:18:-2.97;1:22:-2.84;1:23:-7.20",
        "smiles": "C=C(CO)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scorpioidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Scorpioidin",
            "KEGG: C09548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20O4",
        "id": "cpd06443",
        "inchikey": "OXZSJXCNOUZXAQ-SOVPUBKQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Scorpioidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.16;1:19:-6.55",
        "smiles": "C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C(=O)OC)=C/C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isocorydine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isocorydine",
            "KEGG: C09549"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24NO4",
        "id": "cpd06444",
        "inchikey": "QELDJEKNFOQJOY-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Isocorydine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.50",
        "pkb": "1:10:-5.27;1:12:7.07;1:17:-5.23;1:18:-5.80;1:23:-4.76",
        "smiles": "COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isothebaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isothebaine",
            "KEGG: C09550"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO3",
        "id": "cpd06445",
        "inchikey": "RQCOQZNIQLKGTN-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Isothebaine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.73",
        "pkb": "1:8:6.94;1:14:-5.19;1:19:-4.94;1:20:-5.54",
        "smiles": "COc1cc2c3c(c1O)-c1c(cccc1OC)C[C@@H]3[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spicatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Spicatin",
            "KEGG: C09551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -237.93,
        "deltagerr": 5.59,
        "formula": "C27H32O10",
        "id": "cpd06446",
        "inchikey": "KECRQSRAHLUNQU-ILTWLPKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "Spicatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:14.89",
        "pkb": "1:5:-4.20;1:22:-7.12;1:24:-6.34;1:31:-7.55;1:33:-6.77;1:35:-2.85",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stramonin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Stramonin B",
            "KEGG: C09552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.83,
        "deltagerr": 6.87,
        "formula": "C15H18O4",
        "id": "cpd06447",
        "inchikey": "AYSAVJUPCHRCGO-ODHINMQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Stramonin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:17.51",
        "pkb": "1:5:-4.22;1:9:-7.60;1:18:-5.17",
        "smiles": "C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CO3)[C@]2(C)C(=O)C=C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jatrorrhizine",
        "abstract_compound": null,
        "aliases": [
            "Name: Jatrorrhizine; jatrorrhizine",
            "KEGG: C09553",
            "MetaCyc: CPD-19603"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -5.65,
        "deltagerr": 3.54,
        "formula": "C20H20NO4",
        "id": "cpd06448",
        "inchikey": "MXTLAHSTUOXGQF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Jatrorrhizine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.23",
        "pkb": "1:16:-4.44;1:19:-5.14;1:22:-5.48;1:23:-4.95",
        "smiles": "COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tagitinin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Tagitinin F",
            "KEGG: C09554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O6",
        "id": "cpd06449",
        "inchikey": "XJUPOHKZSDZNBE-QDHYIOMWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Tagitinin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.59;1:24:11.09",
        "pkb": "1:6:-7.29;1:17:-6.67;1:20:-4.45;1:24:-4.51",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Laudanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Laudanidine; (R)-Laudanine; (R)-laudanine; 5-[((1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol",
            "KEGG: C09555",
            "MetaCyc: CPD-15937"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 137.18,
        "deltagerr": 3.84,
        "formula": "C20H26NO4",
        "id": "cpd06450",
        "inchikey": "MPYHGNAJOKCMAQ-MRXNPFEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "(-)-Laudanidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:10.01",
        "pkb": "1:9:8.06;1:19:-5.85;1:21:-5.31;1:23:-4.81;1:25:-5.10",
        "smiles": "COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tamaulipin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Tamaulipin A",
            "KEGG: C09556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
        "id": "cpd06451",
        "inchikey": "GDAPCCXIJOBGFV-LHJHVDGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Tamaulipin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.23",
        "pkb": "1:11:-6.87;1:18:-1.39",
        "smiles": "C=C1C(=O)O[C@H]2/C=C(\\C)C[C@H](O)/C=C(\\C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tenulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tenulin",
            "KEGG: C09557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O5",
        "id": "cpd06452",
        "inchikey": "CNIULSUYTFOEHN-MEBIVNBJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Tenulin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.43;1:16:11.60",
        "pkb": "1:6:-4.30;1:16:-4.28;1:17:-7.20;1:21:-5.19",
        "smiles": "C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](OC3(C)O)[C@]2(C)C(=O)C=C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laudanosine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-laudanosine; (S)-n-methyltetrahydropapaverine; Laudanosine",
            "KEGG: C09558",
            "MetaCyc: CPD-15741"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 160.49,
        "deltagerr": 4.48,
        "formula": "C21H28NO4",
        "id": "cpd06453",
        "inchikey": "KGPAYJZAMGEDIQ-KRWDZBQOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Laudanosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:8.05;1:14:-5.52;1:17:-5.98;1:23:-5.13;1:24:-4.67",
        "smiles": "COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetraneurin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetraneurin A",
            "KEGG: C09559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -171.18,
        "deltagerr": 6.77,
        "formula": "C17H22O6",
        "id": "cpd06454",
        "inchikey": "DKYQYDPTWYXAFT-BEANVFONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Tetraneurin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.84;1:11:19.88",
        "pkb": "1:8:-3.30;1:12:-7.74;1:20:-6.58;1:23:-7.12",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(C)=O)[C@]1(O)CCC(=O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetraneurin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Ambrosanolide; Tetraneurin E",
            "KEGG: C09560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.74,
        "deltagerr": 6.78,
        "formula": "C17H24O6",
        "id": "cpd06455",
        "inchikey": "CLPRBVIHHFLWQY-SGXNCSQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Tetraneurin E",
        "notes": [
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            "EQ"
        ],
        "pka": "1:14:13.94;1:23:15.49",
        "pkb": "1:4:-7.24;1:14:-3.26;1:22:-6.63;1:23:-2.63",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](CO)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thapsigargin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thapsigargin",
            "KEGG: C09561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -382.74,
        "deltagerr": 4.33,
        "formula": "C34H50O12",
        "id": "cpd06456",
        "inchikey": "IXFPJGBNCFXKPI-FSIHEZPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "Thapsigargin",
        "notes": [
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            "EQ"
        ],
        "pka": "1:24:12.50;1:27:11.14",
        "pkb": "1:5:-7.85;1:24:-4.31;1:27:-4.40;1:28:-7.41;1:30:-6.77;1:33:-6.35;1:35:-7.09",
        "smiles": "C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tomentosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tomentosin",
            "KEGG: C09562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.48,
        "deltagerr": 2.9,
        "formula": "C15H20O3",
        "id": "cpd06457",
        "inchikey": "AVFIYMSJDDGDBQ-CUOATXAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Tomentosin",
        "notes": [
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        "pka": "1:17:19.60",
        "pkb": "1:11:-6.72;1:18:-7.42",
        "smiles": "C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trilobolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Trilobolide",
            "KEGG: C09563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -315.36,
        "deltagerr": 4.13,
        "formula": "C27H38O10",
        "id": "cpd06458",
        "inchikey": "FIAZIVNRHQWTPY-QAAPNFDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.0,
        "name": "Trilobolide",
        "notes": [
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            "EQ"
        ],
        "pka": "1:19:12.50;1:27:11.14",
        "pkb": "1:4:-6.46;1:10:-7.78;1:19:-4.31;1:27:-4.40;1:28:-7.30;1:34:-6.91",
        "smiles": "C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)[C@@H](C)CC)C[C@]2(C)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tulipinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tulipinolide",
            "KEGG: C09564"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C17H22O4",
        "id": "cpd06459",
        "inchikey": "UPNVKIZABMRHNR-DUUXJKDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Tulipinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.56",
        "pkb": "1:3:-7.25;1:16:-6.64",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)CC/C=C(\\C)C[C@H](OC(C)=O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laurifine",
        "abstract_compound": null,
        "aliases": [
            "Name: Laurifine",
            "KEGG: C09565"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 166.18,
        "deltagerr": 4.22,
        "formula": "C19H24NO3",
        "id": "cpd06460",
        "inchikey": "QTERLNHMRBRQSX-UHFFFAOYSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Laurifine",
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            "GC",
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.99;1:18:-4.48;1:19:-5.53;1:20:10.42",
        "smiles": "COc1ccc2c(c1)-c1cc(OC)c(OC)cc1CC[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epi-Tulipinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: epi-Tulipinolide",
            "KEGG: C09566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O4",
        "id": "cpd06461",
        "inchikey": "UPNVKIZABMRHNR-PWCAFIOLSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "epi-Tulipinolide",
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            "GC",
            "EQ"
        ],
        "pka": "1:5:19.56",
        "pkb": "1:4:-7.25;1:16:-6.64",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)CC/C=C(\\C)C[C@@H](OC(C)=O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Liriodenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Liriodenine; Oxoushinsunine",
            "KEGG: C09567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H9NO3",
        "id": "cpd06462",
        "inchikey": "MUMCCPUVOAUBAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Liriodenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.96;1:12:3.47;1:17:-7.65",
        "smiles": "O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epi-Tulipinolide diepoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: epi-Tulipinolide diepoxide",
            "KEGG: C09568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O6",
        "id": "cpd06463",
        "inchikey": "WVJZWGBZQIZLSZ-KLGRDHRDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "epi-Tulipinolide diepoxide",
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            "GC",
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        "pka": "1:9:19.33",
        "pkb": "1:4:-7.25;1:8:-4.53;1:19:-6.64;1:22:-3.93",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Longifolonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Longifolonine",
            "KEGG: C09569"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.13,
        "formula": "C17H15NO4",
        "id": "cpd06464",
        "inchikey": "XUPKMHYGWVWELF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Longifolonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.40;1:22:7.70",
        "pkb": "1:6:3.08;1:14:-5.50;1:17:-6.78;1:22:-6.94",
        "smiles": "COc1cc2c(cc1O)C(C(=O)c1ccc(O)cc1)=NCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tutin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tutin",
            "KEGG: C09570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18O6",
        "id": "cpd06465",
        "inchikey": "CCAZWUJBLXKBAY-ULZPOIKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Tutin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:12.69;1:14:13.69",
        "pkb": "1:5:-3.94;1:10:-4.58;1:12:-3.78;1:14:-3.44;1:19:-7.13",
        "smiles": "C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H](O)[C@]1(C)[C@@]2(O)[C@H]2O[C@H]2[C@]12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lophocerine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lophocerine",
            "KEGG: C09571"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 2.65,
        "formula": "C15H24NO2",
        "id": "cpd06466",
        "inchikey": "GEHUGSUAESFIIV-UHFFFAOYSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Lophocerine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.13",
        "pkb": "1:7:8.31;1:14:-5.08;1:15:-5.40",
        "smiles": "COc1cc2c(cc1O)C(CC(C)C)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ursiniolide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ursiniolide A",
            "KEGG: C09572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28O7",
        "id": "cpd06467",
        "inchikey": "XBYFQUZGOAYUQG-PQHDLYQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Ursiniolide A",
        "notes": [
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        "pka": "1:9:19.56",
        "pkb": "1:3:-7.74;1:5:-4.29;1:20:-6.59;1:29:-7.13",
        "smiles": "C=C1C(=O)O[C@H]2/C=C(\\C)[C@@H](OC(C)=O)C/C=C(\\C)C[C@@H](OC(=O)[C@]3(C)OC3C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lophophorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lophophorine",
            "KEGG: C09573"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.95,
        "deltagerr": 2.93,
        "formula": "C13H18NO3",
        "id": "cpd06468",
        "inchikey": "PNFBXEKHLUDPIM-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "Lophophorine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.97;1:9:8.44;1:12:-5.27;1:16:-4.67",
        "smiles": "COc1cc2c(c3c1OCO3)[C@H](C)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vermeerin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vermeerin",
            "KEGG: C09574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.41,
        "deltagerr": 4.79,
        "formula": "C15H20O4",
        "id": "cpd06469",
        "inchikey": "GKYRUDQNQRLJRF-UXVFLIALSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Vermeerin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-6.64;1:19:-7.26",
        "smiles": "C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC(=O)OC[C@@]3(C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Luguine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Luguine",
            "KEGG: C09575"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.29,
        "deltagerr": 4.92,
        "formula": "C19H13NO5",
        "id": "cpd06470",
        "inchikey": "PKAFVNJHLLUZFP-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 335.0,
        "name": "(+)-Luguine",
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            "EQU"
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        "pka": "1:13:14.43",
        "pkb": "1:4:4.63;1:13:-3.05;1:19:-4.94;1:21:-8.60;1:22:-4.65;1:24:-6.19",
        "smiles": "O[C@@H]1Cc2cc3c(cc2-c2ncc4c5c(ccc4c21)OCO5)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernodalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vernodalin",
            "KEGG: C09576"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.54,
        "deltagerr": 6.18,
        "formula": "C19H20O7",
        "id": "cpd06471",
        "inchikey": "ZSXNBLOPYIJLQV-WSVVRNJXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Vernodalin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.90",
        "pkb": "1:14:-6.41;1:18:-7.36;1:21:-2.84;1:26:-6.89",
        "smiles": "C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernodalol",
        "abstract_compound": null,
        "aliases": [
            "Name: Vernodalol",
            "KEGG: C09577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -187.91,
        "deltagerr": 4.38,
        "formula": "C20H24O8",
        "id": "cpd06472",
        "inchikey": "FZALQGCQQJLGKE-BBNZOYGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Vernodalol",
        "notes": [
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        "pka": "1:7:15.02;1:19:14.28",
        "pkb": "1:5:-7.36;1:7:-2.84;1:19:-3.06;1:23:-6.88;1:27:-6.40",
        "smiles": "C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernoflexin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vernoflexin",
            "KEGG: C09578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.49,
        "deltagerr": 7.33,
        "formula": "C20H24O4",
        "id": "cpd06473",
        "inchikey": "CEKDWOBPPFOCDL-QAGGRKNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Vernoflexin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-6.54;1:24:-7.14",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](OC(=O)C=C(C)C)C(=C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernoflexuoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Vernoflexuoside",
            "KEGG: C09579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.84,
        "deltagerr": 7.48,
        "formula": "C21H28O8",
        "id": "cpd06474",
        "inchikey": "OIOLZODVFMMERF-GHSWTDDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Vernoflexuoside",
        "notes": [
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        "pka": "1:24:12.21;1:27:14.42;1:28:13.20;1:29:15.03",
        "pkb": "1:16:-4.09;1:18:-6.87;1:20:-4.95;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Macoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Macoline",
            "KEGG: C09580"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H42N2O6",
        "id": "cpd06475",
        "inchikey": "MRNNKFDOEWDVRD-URLMMPGGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Macoline",
        "notes": [
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        "pka": "1:3:14.91;1:13:9.17;1:43:8.58",
        "pkb": "1:5:-4.39;1:13:-5.46;1:19:-4.95;1:23:-5.56;1:34:7.77;1:35:-3.86;1:43:-6.30",
        "smiles": "COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3[NH+](C)CC2)[N+](C)(C)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnoflorine",
        "abstract_compound": null,
        "aliases": [
            "Name: (6aS)-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium; (S)-magnoflorine; Magnoflorine; magnoflorine",
            "AraCyc: CPD-9936",
            "CornCyc: CPD-9936",
            "KEGG: C09581",
            "MetaCyc: CPD-9936",
            "PlantCyc: CPD-9936"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": "C20H24NO4",
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        "linked_compound": null,
        "mass": 342.0,
        "name": "Magnoflorine",
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        "pka": "1:14:13.66;1:20:9.11",
        "pkb": "1:14:-5.22;1:20:-5.23;1:21:-5.20;1:23:-4.59",
        "smiles": "COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernolepin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vernolepin",
            "KEGG: C09582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.88,
        "deltagerr": 6.08,
        "formula": "C15H16O5",
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        "linked_compound": null,
        "mass": 276.0,
        "name": "Vernolepin",
        "notes": [
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        "pka": "1:15:14.75",
        "pkb": "1:14:-6.56;1:15:-2.91;1:20:-7.17",
        "smiles": "C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Vernolide",
            "KEGG: C09583"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22O7",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 362.0,
        "name": "Vernolide",
        "notes": [
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        "pka": "1:15:11.16;1:17:19.58",
        "pkb": "1:5:-6.56;1:9:-4.01;1:14:-4.65;1:15:-4.48;1:26:-7.17",
        "smiles": "C=C(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vernomenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vernomenin",
            "KEGG: C09584"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.08,
        "formula": "C15H16O5",
        "id": "cpd06479",
        "inchikey": "OLUMHNYQQSDTDB-MVIRXUPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Vernomenin",
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        "pka": "1:12:14.40",
        "pkb": "1:12:-3.06;1:15:-6.56;1:19:-7.17",
        "smiles": "C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@@H]1C(=C)C(=O)O[C@H]1C2",
        "source": "Primary Database"
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        "abbreviation": "Vernomygdin",
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        "name": "Vernomygdin",
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        "abbreviation": "Viguiestenin",
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            "KEGG: C09586"
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        "name": "Viguiestenin",
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        "source": "Primary Database"
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    {
        "abbreviation": "Viscidulin B",
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        "aliases": [
            "Name: Viscidulin B",
            "KEGG: C09587"
        ],
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        "formula": "C17H22O5",
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        "name": "Viscidulin B",
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        "pkb": "1:6:-4.23;1:18:-7.35;1:20:-6.74",
        "smiles": "C=C1C[C@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC1OC12C",
        "source": "Primary Database"
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    {
        "abbreviation": "Mecambrine",
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        "aliases": [
            "Name: Mecambrine",
            "KEGG: C09588"
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        "deltagerr": 10000000.0,
        "formula": "C18H18NO3",
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        "name": "Mecambrine",
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        "pkb": "1:13:-6.31;1:14:8.23;1:18:-5.70;1:22:-5.15",
        "smiles": "C[NH+]1CCc2cc3c(c4c2[C@@H]1CC41C=CC(=O)C=C1)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Mecambroline",
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        "aliases": [
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            "KEGG: C09589"
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        "charge": 1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "(+)-Mecambroline",
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        "pkb": "1:10:-5.26;1:12:7.31;1:17:-6.13;1:22:-5.47",
        "smiles": "C[NH+]1CCc2cc3c(c4c2[C@@H]1Cc1ccc(O)cc1-4)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalmidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-O-Methylthalicberine; Thalmidine",
            "KEGG: C09590"
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        "deltagerr": 10000000.0,
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        "name": "Thalmidine",
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        "pkb": "1:7:7.50;1:11:-6.09;1:16:-5.34;1:24:-5.67;1:31:-4.14;1:34:-5.03;1:37:8.34;1:44:-4.68",
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        "source": "Primary Database"
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    {
        "abbreviation": "Narceine",
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        "aliases": [
            "Name: Narceine",
            "KEGG: C09591"
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        "formula": "C23H27NO8",
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        "name": "Narceine",
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        "pka": "1:4:15.45;1:28:3.50",
        "pkb": "1:6:-5.25;1:11:-5.63;1:16:-6.18;1:18:8.91;1:27:-4.88;1:30:-4.42",
        "smiles": "COc1ccc(C(=O)Cc2c(CC[NH+](C)C)cc3c(c2OC)OCO3)c(C(=O)[O-])c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Noscapine",
        "abstract_compound": null,
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            "Name: Noscapine; alpha-Narcotine; noscapine",
            "KEGG: C09592",
            "MetaCyc: CPD-14834"
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        "name": "Noscapine",
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        "smiles": "COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C",
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    },
    {
        "abbreviation": "Narcotoline",
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            "KEGG: C09593",
            "MetaCyc: CPD-21507"
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        "name": "Narcotoline",
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        "smiles": "COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2O)OCO3)CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neopine",
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            "KEGG: C09594"
        ],
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        "deltagerr": 10000000.0,
        "formula": "C18H22NO3",
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        "name": "Neopine",
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        "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)CC=C4[C@@H](C2)[NH+](C)CC[C@]431",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitidine",
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        "aliases": [
            "Name: Nitidine",
            "KEGG: C09595"
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        "formula": "C21H18NO4",
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        "name": "Nitidine",
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        "pkb": "1:19:-4.38;1:21:-5.29;1:22:-4.86;1:24:-5.80",
        "smiles": "COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Obaberine",
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        "name": "Obaberine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ochotensine",
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        "aliases": [
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            "KEGG: C09597"
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        "name": "Ochotensine",
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        "smiles": "C=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(O)cc1CC[NH+]2C)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyacanthine",
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        "mass": 610.0,
        "name": "Oxyacanthine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Parfumine",
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            "KEGG: C09599"
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        "formula": "C20H19NO5",
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        "mass": 353.0,
        "name": "Parfumine",
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        "pka": "1:18:10.08",
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        "smiles": "COc1cc2c(cc1O)[C@]1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2",
        "source": "Primary Database"
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        "abbreviation": "Vulgarin",
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            "KEGG: C09600"
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        "formula": "C15H20O4",
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        "name": "Vulgarin",
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        "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21",
        "source": "Primary Database"
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        "abbreviation": "Xanthatin",
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            "KEGG: C09601"
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        "smiles": "C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12",
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        "abbreviation": "Xanthinin",
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            "KEGG: C09602"
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        "name": "Xanthinin",
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        "pka": "1:21:19.17",
        "pkb": "1:13:-6.55;1:19:-7.07;1:22:-7.60",
        "smiles": "C=C1C(=O)O[C@H]2C[C@H](C)C(C(CC(C)=O)OC(C)=O)=CC[C@H]12",
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    },
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        "abbreviation": "Xanthumin",
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        "name": "Xanthumin",
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        "pka": "1:19:19.17",
        "pkb": "1:13:-6.55;1:20:-7.60;1:22:-7.07",
        "smiles": "C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@H]12",
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    },
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        "abbreviation": "Pellotine",
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        "aliases": [
            "Name: (-)-Pellotine; Pellotine",
            "KEGG: C09604"
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        "formula": "C13H20NO3",
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        "mass": 237.0,
        "name": "Pellotine",
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        "pka": "1:8:9.47",
        "pkb": "1:8:-5.43;1:9:8.09;1:13:-5.82;1:15:-5.12",
        "smiles": "COc1cc2c(c(O)c1OC)[C@@H](C)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xerantholide",
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        "aliases": [
            "Name: Xerantholide",
            "KEGG: C09605"
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        "mass": 246.0,
        "name": "Xerantholide",
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        "pka": "",
        "pkb": "1:14:-4.81;1:18:-6.93",
        "smiles": "C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zaluzanin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Zaluzanin C",
            "KEGG: C09606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.64,
        "deltagerr": 7.29,
        "formula": "C15H18O3",
        "id": "cpd06501",
        "inchikey": "XFVLNEYIZGZDHP-PEDHHIEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Zaluzanin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.60",
        "pkb": "1:16:-2.97;1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O)C(=C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zexbrevin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Zexbrevin B",
            "KEGG: C09607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O7",
        "id": "cpd06502",
        "inchikey": "PKPVGZROZJWCTE-GIKWLFIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Zexbrevin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.59;1:25:13.92;1:26:11.40",
        "pkb": "1:5:-6.56;1:18:-7.17;1:19:-4.42;1:25:-3.32;1:26:-4.37",
        "smiles": "C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)/C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaeantharine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phaeantharine",
            "KEGG: C09608"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 313.8,
        "deltagerr": 6.69,
        "formula": "C39H40N2O6",
        "id": "cpd06503",
        "inchikey": "IWKHGZDMTOKGQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.0,
        "name": "Phaeantharine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.61;1:21:-5.72;1:34:-5.31;1:36:-4.67;1:44:-4.99;1:46:-4.30",
        "smiles": "COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pilocereine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pilocereine",
            "KEGG: C09609"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 512.44,
        "deltagerr": 8.77,
        "formula": "C45H68N3O6",
        "id": "cpd06504",
        "inchikey": "AFQDIEHIPKSXRL-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.0,
        "name": "Pilocereine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:7.32",
        "pkb": "1:6:-5.56;1:11:9.29;1:18:-4.74;1:27:7.89;1:36:-5.19;1:45:8.49;1:47:-6.01;1:53:-5.43",
        "smiles": "COc1cc2c(cc1Oc1c(Oc3c(O)c(OC)cc4c3C(CC(C)C)[NH+](C)CC4)c(OC)cc3c1C(CC(C)C)[NH+](C)CC3)C(CC(C)C)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polycarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Polycarpine",
            "KEGG: C09610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.59,
        "deltagerr": 4.08,
        "formula": "C21H23NO6",
        "id": "cpd06505",
        "inchikey": "YYHGQOLZRYICRS-SXGWCWSVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Polycarpine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.68",
        "pkb": "1:14:-5.79;1:15:-5.36;1:18:-4.26;1:21:-4.95;1:25:-5.03;1:26:-4.69",
        "smiles": "COc1cc2c(cc1OC)/C(=C/c1ccc(OC)c(OC)c1O)N(C=O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Pronuciferine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Pronuciferine",
            "KEGG: C09611"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO3",
        "id": "cpd06506",
        "inchikey": "WUYQEGNOQLRQAQ-CQSZACIVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "(+)-Pronuciferine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-5.50;1:14:8.27;1:18:-4.96;1:22:-6.01",
        "smiles": "COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psychotrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Psychotrine",
            "KEGG: C09612"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 6.48,
        "deltagerr": 3.83,
        "formula": "C28H37N2O4",
        "id": "cpd06507",
        "inchikey": "NCALAYAMQHIWMN-REIDKSKDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Psychotrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:9.74",
        "pkb": "1:3:8.61;1:15:-5.25;1:17:-5.91;1:24:6.22;1:32:-6.80;1:33:-5.12",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pukateine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pukateine",
            "KEGG: C09613"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H18NO3",
        "id": "cpd06508",
        "inchikey": "IKMXUUHNYQWZBC-GFCCVEGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Pukateine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.48",
        "pkb": "1:8:7.15;1:14:-5.24;1:19:-5.61;1:20:-6.11",
        "smiles": "C[NH+]1CCc2cc3c(c4c2[C@H]1Cc1cccc(O)c1-4)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Butin; (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one; 7,3',4'-Trihydroxyflavanone; 7,3',4'-trihydroxyflavanone; Butin; butin",
            "AraGEM: S_Butin_c",
            "KEGG: C09614",
            "MetaCyc: CPD-19294",
            "iRS1563: M_C09614_c",
            "iRS1597: C09614_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.58,
        "deltagerr": 2.69,
        "formula": "C15H12O5",
        "id": "cpd06509",
        "inchikey": "MJBPUQUGJNAPAZ-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Butin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.03;1:12:7.78;1:19:9.23;1:20:12.66",
        "pkb": "1:3:-4.94;1:10:-7.72;1:12:-6.68;1:19:-6.30;1:20:-6.29",
        "smiles": "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pycnamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pycnamine",
            "KEGG: C09615"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H42N2O6",
        "id": "cpd06510",
        "inchikey": "DFOCUWZXJBAUSQ-FQLXRVMXSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Pycnamine",
        "notes": [
            "GC"
        ],
        "pka": "1:38:8.84",
        "pkb": "1:6:-4.82;1:10:7.45;1:12:-6.06;1:17:-5.60;1:26:-5.22;1:32:-4.26;1:36:8.17;1:38:-6.30",
        "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[NH+](C)CC2)[NH+](C)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Butin 7,3'-di-O-glucoside; Butrin",
            "KEGG: C09616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -188.17,
        "deltagerr": 2.58,
        "formula": "C27H32O15",
        "id": "cpd06511",
        "inchikey": "QVCQYYYTMIZOGK-VQBAZXIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Butrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:11.90;1:21:15.21;1:22:12.98;1:32:9.75;1:37:12.42;1:40:14.28;1:41:13.47;1:42:14.73",
        "pkb": "1:18:-3.95;1:21:-3.68;1:22:-3.65;1:32:-5.12;1:37:-3.95;1:40:-3.68;1:41:-3.65;1:42:-2.98",
        "smiles": "O=C1C[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Catechin 7-O-beta-D-xyloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Catechin 7-O-beta-D-xyloside",
            "KEGG: C09617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -133.82,
        "deltagerr": 2.83,
        "formula": "C20H22O10",
        "id": "cpd06512",
        "inchikey": "UQKKDJWFQBNZBJ-MLYGIHNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Catechin 7-O-beta-D-xyloside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.04;1:14:14.07;1:19:12.71;1:22:14.89;1:23:13.38;1:29:9.70;1:30:12.09",
        "pkb": "1:12:-5.48;1:14:-3.29;1:17:-4.36;1:19:-3.95;1:22:-3.67;1:23:-3.53;1:29:-6.30;1:30:-6.29",
        "smiles": "Oc1ccc([C@H]2Oc3cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C[C@@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Davidigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,2',4'-Trihydroxydihydrochalcone; Davidigenin",
            "KEGG: C09618"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.42,
        "deltagerr": 1.69,
        "formula": "C15H14O4",
        "id": "cpd06513",
        "inchikey": "UDGKKUWYNITJRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Davidigenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.00;1:10:7.86;1:11:17.53;1:19:9.35",
        "pkb": "1:5:-7.60;1:7:-4.91;1:10:-6.63;1:19:-5.96",
        "smiles": "O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhoeadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhoeadine",
            "KEGG: C09619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.76,
        "deltagerr": 6.95,
        "formula": "C21H21NO6",
        "id": "cpd06514",
        "inchikey": "XRBIHOLQAKITPP-SBHAEUEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Rhoeadine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-6.23;1:6:6.08;1:17:-4.38;1:21:-5.01;1:24:-5.84;1:25:-5.43;1:27:-6.74",
        "smiles": "CO[C@H]1O[C@@H]2c3cc4c(cc3CCN(C)[C@@H]2c2ccc3c(c21)OCO3)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levomenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Bisabolol; (-)-alpha-bisabolol; Levomenol; alpha-bisabolol; levomenol",
            "KEGG: C09621",
            "MetaCyc: CPD-10759",
            "PlantCyc: CPD-10759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 255.53,
        "deltagerr": 1.86,
        "formula": "C15H26O",
        "id": "cpd06515",
        "inchikey": "RGZSQWQPBWRIAQ-CABCVRRESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Levomenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-0.47",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Botrydial",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate; Botrydial; botrydial",
            "KEGG: C09622",
            "MetaCyc: CPD-11442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.92,
        "deltagerr": 3.43,
        "formula": "C17H26O5",
        "id": "cpd06516",
        "inchikey": "SJFIYVCSGNWVPJ-CHLZOFCBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Botrydial",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.46;1:7:13.58",
        "pkb": "1:4:-6.60;1:7:-3.42;1:12:-7.08;1:20:-7.57",
        "smiles": "CC(=O)OC1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buddledin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Buddledin A",
            "KEGG: C09623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O3",
        "id": "cpd06517",
        "inchikey": "SXWKLEULMBLXJM-PCRFWOPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Buddledin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.30",
        "pkb": "1:14:-5.36;1:20:-7.35",
        "smiles": "C=C1CC/C=C(\\C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rodiasine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rodiasine",
            "KEGG: C09624"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H44N2O6",
        "id": "cpd06518",
        "inchikey": "HIQZXOFBXJICTD-IHLOFXLRSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Rodiasine",
        "notes": [
            "GC"
        ],
        "pka": "1:45:9.75",
        "pkb": "1:6:-5.00;1:10:7.83;1:12:-5.67;1:17:-5.33;1:26:-6.11;1:35:8.50;1:37:-4.58;1:45:-5.57",
        "smiles": "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)-c1cc(ccc1O)C[C@H]3[NH+](C)CC2)[NH+](C)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-cadinene; beta-Cadinene",
            "KEGG: C09625",
            "MetaCyc: CPD-8789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd06519",
        "inchikey": "USDOQCCMRDNVAH-KKUMJFAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-Cadinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Canellal",
        "abstract_compound": null,
        "aliases": [
            "Name: Canellal; Muzigadial",
            "KEGG: C09626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.76,
        "deltagerr": 3.96,
        "formula": "C15H20O3",
        "id": "cpd06520",
        "inchikey": "LDAIOVKPAKFZHM-FBUXBERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Canellal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.06",
        "pkb": "1:8:-4.09;1:14:-7.99;1:17:-6.11",
        "smiles": "C=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C(C=O)[C@]2(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsidiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsidiol; capsidiol",
            "CornCyc: CPD-4661",
            "KEGG: C09627",
            "MetaCyc: CPD-4661",
            "PlantCyc: CPD-4661",
            "RiceCyc: CPD-4661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.21,
        "deltagerr": 3.43,
        "formula": "C15H24O2",
        "id": "cpd06521",
        "inchikey": "BXXSHQYDJWZXPB-OKNSCYNVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Capsidiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.35;1:15:15.11",
        "pkb": "1:12:-3.01;1:15:-2.87",
        "smiles": "C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carotol",
        "abstract_compound": null,
        "aliases": [
            "Name: Carotol",
            "KEGG: C09628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.9,
        "deltagerr": 6.22,
        "formula": "C15H26O",
        "id": "cpd06522",
        "inchikey": "XZYQCFABZDVOPN-ILXRZTDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Carotol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:0.26",
        "smiles": "CC1=CC[C@@]2(C)CC[C@H](C(C)C)[C@@]2(O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caryophyllene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-Caryophyllene; (-)-beta-caryophyllene; (E)-beta-caryophylene; (E)-beta-caryophyllene; 8-methylene-4,11,11-(trimethyl)bicyclo[7.2.0]undec-4-ene; Caryophyllene; L-caryophyllene; beta-Caryophyllene; caryophyllene; trans-beta-caryophyllene",
            "AraCyc: CPD-8230",
            "CornCyc: CPD-8230",
            "KEGG: C09629",
            "MaizeCyc: CPD-8230",
            "MetaCyc: CPD-8230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06523",
        "inchikey": "NPNUFJAVOOONJE-GFUGXAQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Caryophyllene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC/C=C(\\C)CC[C@@H]2[C@@H]1CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cedrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-cedrene; alpha-Cedrene",
            "KEGG: C09630",
            "MetaCyc: CPD-8776"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06524",
        "inchikey": "IRAQOCYXUMOFCW-OSFYFWSMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Cedrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cedrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cedrol; alpha-Cedrol; cedrol",
            "KEGG: C09631",
            "MetaCyc: CPD-10757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd06525",
        "inchikey": "SVURIXNDRWRAFU-GWFSLKOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Cedrol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-0.52",
        "smiles": "C[C@@H]1CCC2C(C)(C)C3C[C@]21CC[C@]3(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Centarol",
        "abstract_compound": null,
        "aliases": [
            "Name: Centarol",
            "KEGG: C09632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.34,
        "deltagerr": 2.15,
        "formula": "C15H26O2",
        "id": "cpd06526",
        "inchikey": "NUXLUAXOQWMFEE-CXTNEJHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Centarol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.20;1:14:14.91",
        "pkb": "1:11:-3.09;1:14:-2.90",
        "smiles": "CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chamazulene",
        "abstract_compound": null,
        "aliases": [
            "Name: Chamazulene",
            "KEGG: C09633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 207.24,
        "deltagerr": 1.71,
        "formula": "C14H16",
        "id": "cpd06527",
        "inchikey": "GXGJIOMUZAGVEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Chamazulene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCc1ccc(C)c2ccc(C)c-2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rugosinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dioxolo[4,5-g]isoquinolin-5-yl(2-hydroxy-3,4-dimethoxyphenyl)methanone; Rugosinone",
            "KEGG: C09634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.34,
        "deltagerr": 2.9,
        "formula": "C19H15NO6",
        "id": "cpd06528",
        "inchikey": "MMPVUYPJIFYAEK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Rugosinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:7.55",
        "pkb": "1:6:3.50;1:14:-6.08;1:17:-8.65;1:20:-6.12;1:23:-4.64;1:24:-4.31",
        "smiles": "COc1ccc(C(=O)c2nccc3cc4c(cc23)OCO4)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Chamigrene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Chamigrene; alpha-chamigrene",
            "AraCyc: CPD-8245",
            "KEGG: C09635",
            "MaizeCyc: CPD-8245",
            "MetaCyc: CPD-8245",
            "RiceCyc: CPD-8245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.58,
        "deltagerr": 3.56,
        "formula": "C15H24",
        "id": "cpd06529",
        "inchikey": "SIBCECUUMHIAAM-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Chamigrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@]2(CC1)C(C)=CCCC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diffutin",
        "abstract_compound": null,
        "aliases": [
            "Name: Diffutin",
            "KEGG: C09636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.88,
        "deltagerr": 3.12,
        "formula": "C23H28O10",
        "id": "cpd06530",
        "inchikey": "ZNWIOJJMPZWSQO-YRDUZITASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Diffutin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.80;1:19:12.20;1:22:14.42;1:23:13.20;1:24:15.03",
        "pkb": "1:13:-5.43;1:15:-4.18;1:19:-3.95;1:22:-3.68;1:23:-3.65;1:24:-2.98;1:30:-5.37;1:31:-4.76",
        "smiles": "COc1ccc([C@@H]2CCc3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Chamigrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-Chamigrene; beta-Chamigrene",
            "KEGG: C09637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.22,
        "deltagerr": 4.16,
        "formula": "C15H24",
        "id": "cpd06531",
        "inchikey": "WLNGPDPILFYWKF-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-Chamigrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCCC(C)(C)[C@@]12CC=C(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamodial",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamodial",
            "KEGG: C09638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.16,
        "deltagerr": 3.44,
        "formula": "C17H24O5",
        "id": "cpd06532",
        "inchikey": "UKLMEFSRPRDOLD-YQFWSFKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Cinnamodial",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.05",
        "pkb": "1:10:-4.09;1:18:-8.13;1:20:-7.35;1:22:-6.76",
        "smiles": "CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Copaene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Copaene; (-)-alpha-copaene; 1,3-dimethyl-8-(1-methylethyl)-tricyclo[4.4.0.02,7]dec-3-ene; Copaene; alpha-Copaene; alpha-copaene; copaene",
            "AraCyc: CPD-8234",
            "KEGG: C09639",
            "MaizeCyc: CPD-8234",
            "MetaCyc: CPD-8234",
            "RiceCyc: CPD-8234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06533",
        "inchikey": "VLXDPFLIRFYIME-PLWLXLEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Copaene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2[C@@H]3C(C(C)C)CC[C@@]2(C)C13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Salsoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Salsoline",
            "KEGG: C09640"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.2,
        "deltagerr": 2.48,
        "formula": "C11H16NO2",
        "id": "cpd06534",
        "inchikey": "YTPRLBGPGZHUPD-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "(-)-Salsoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.04",
        "pkb": "1:8:8.84;1:12:-5.20;1:13:-5.10",
        "smiles": "COc1cc2c(cc1O)CC[NH2+][C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,4'-Dihydroxyflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,4'-Dihydroxyflavan",
            "KEGG: C09641"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.85,
        "deltagerr": 2.25,
        "formula": "C15H14O3",
        "id": "cpd06535",
        "inchikey": "YXMLGIGHGPSEKA-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "7,4'-Dihydroxyflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.99;1:18:9.31",
        "pkb": "1:3:-4.89;1:11:-5.67;1:18:-5.96",
        "smiles": "Oc1ccc([C@@H]2CCc3ccc(O)cc3O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salsolinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Salsolinol; (-)-salsolinol; (S)-1,2,3,4-tetrahydro-1-methyl-6,7-Isoquinolinediol; (S)-salsolinol; 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-; Salsolinol",
            "KEGG: C09642",
            "MetaCyc: CPD-20748"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 69.88,
        "deltagerr": 2.69,
        "formula": "C10H14NO2",
        "id": "cpd06536",
        "inchikey": "IBRKLUSXDYATLG-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Salsolinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.83;1:13:9.52",
        "pkb": "1:7:8.49;1:12:-6.27;1:13:-6.29",
        "smiles": "C[C@@H]1[NH2+]CCc2cc(O)c(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinomenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sinomenine",
            "KEGG: C09643"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO4",
        "id": "cpd06537",
        "inchikey": "INYYVPJSBIVGPH-QHRIQVFBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Sinomenine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.91",
        "pkb": "1:15:-5.16;1:16:8.76;1:18:-8.04;1:20:-4.92;1:22:-5.52",
        "smiles": "COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[NH+]3C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',6'-Dihydroxy-4'-methoxydihydrochalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',6'-Dihydroxy-4'-methoxydihydrochalcone",
            "KEGG: C09644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.86,
        "deltagerr": 1.63,
        "formula": "C16H16O4",
        "id": "cpd06538",
        "inchikey": "MDMCODCJMHTFIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2',6'-Dihydroxy-4'-methoxydihydrochalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.88;1:8:10.20;1:9:17.24",
        "pkb": "1:6:-4.66;1:8:-4.66;1:10:-7.80;1:12:-4.86",
        "smiles": "COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cuauhtemone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cuauhtemone",
            "KEGG: C09645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.01,
        "deltagerr": 4.01,
        "formula": "C15H24O3",
        "id": "cpd06539",
        "inchikey": "JYWBCQDZTOFWOI-TUVASFSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Cuauhtemone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.60;1:15:15.01",
        "pkb": "1:11:-3.32;1:15:-3.24;1:16:-4.49",
        "smiles": "CC(C)=C1C[C@H]2[C@](C)(O)[C@H](O)CC[C@]2(C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,3'-Dihydroxy-4'-methoxy-8-methylflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,3'-Dihydroxy-4'-methoxy-8-methylflavan",
            "KEGG: C09646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.58,
        "deltagerr": 2.48,
        "formula": "C17H18O4",
        "id": "cpd06540",
        "inchikey": "XVHKLOFEZNFSRF-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "7,3'-Dihydroxy-4'-methoxy-8-methylflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.38;1:19:9.67",
        "pkb": "1:3:-4.59;1:12:-5.65;1:19:-5.11;1:20:-5.19",
        "smiles": "COc1ccc([C@@H]2CCc3ccc(O)c(C)c3O2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cubebene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Cubebene; alpha-cubebene",
            "KEGG: C09647",
            "MetaCyc: CPD-8739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06541",
        "inchikey": "XUEHVOLRMXNRKQ-RUOPDXTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Cubebene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@]23C1[C@H]2C(C(C)C)CC[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cubebene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-cubebene; beta-Cubebene",
            "KEGG: C09648",
            "MetaCyc: CPD-8803",
            "PlantCyc: CPD-8803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06542",
        "inchikey": "FSRZGYRCMPZNJF-WQGXVZNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-Cubebene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@]23C1[C@H]2[C@H](C(C)C)CC[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Curcumene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Curcumene; (-)-alpha-curcumene; (R)-(-)-alpha-curcumene; (R)-1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene; 4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene; Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-; alpha-Curcumene; l-alpha-Curcumene",
            "KEGG: C09649",
            "MetaCyc: CPD-14200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 273.92,
        "deltagerr": 1.23,
        "formula": "C15H22",
        "id": "cpd06543",
        "inchikey": "VMYXUZSZMNBRCN-CQSZACIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "alpha-Curcumene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)c1ccc(C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,4'-Dihydroxy-8-methylflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,4'-Dihydroxy-8-methylflavan",
            "KEGG: C09650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.51,
        "deltagerr": 2.3,
        "formula": "C16H16O3",
        "id": "cpd06544",
        "inchikey": "GDHZZZRERDPSTA-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "7,4'-Dihydroxy-8-methylflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.32;1:19:9.41",
        "pkb": "1:3:-4.89;1:12:-5.65;1:19:-5.96",
        "smiles": "Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloeudesmol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloeudesmol",
            "KEGG: C09651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd06545",
        "inchikey": "JUXDFQMZOFALSA-PMOUVXMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Cycloeudesmol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.84",
        "pkb": "1:16:-0.68",
        "smiles": "C[C@H]1CCC[C@]2(C)CC[C@@]3(C(C)(C)O)C[C@@]123",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daucol",
        "abstract_compound": null,
        "aliases": [
            "Name: Daucol",
            "KEGG: C09652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O2",
        "id": "cpd06546",
        "inchikey": "VLIUMVVQGMLOJG-SEBNEYGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Daucol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.98",
        "pkb": "1:4:-4.23;1:17:-3.25",
        "smiles": "CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CC[C@]12O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Debneyol",
        "abstract_compound": null,
        "aliases": [
            "Name: Debneyol",
            "KEGG: C09653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.36,
        "deltagerr": 3.47,
        "formula": "C15H26O2",
        "id": "cpd06547",
        "inchikey": "XJXXJYGANFEEDD-NMFUWQPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Debneyol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.86;1:17:15.38",
        "pkb": "1:16:-3.23;1:17:-3.07",
        "smiles": "C[C@@H]1CCCC2=CC[C@@H]([C@](C)(O)CO)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrandrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Tetrandrine; Tetrandrine",
            "KEGG: C09654"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H44N2O6",
        "id": "cpd06548",
        "inchikey": "WVTKBKWTSCPRNU-KYJUHHDHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Tetrandrine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.72;1:8:7.48;1:12:-5.68;1:17:-5.36;1:26:-6.11;1:33:-4.20;1:36:8.28;1:37:-5.06",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalicarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thalicarpine",
            "KEGG: C09655"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H50N2O8",
        "id": "cpd06549",
        "inchikey": "ZCTJIMXXSXQXRI-KYJUHHDHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.0,
        "name": "Thalicarpine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:6.91;1:17:-6.03;1:22:-5.04;1:24:-4.21;1:36:7.77;1:37:-4.71;1:48:-5.62;1:49:-5.32",
        "smiles": "COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[NH+](C)CC4)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalidasine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thalidasine",
            "KEGG: C09656"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H46N2O7",
        "id": "cpd06550",
        "inchikey": "SVQMVSCWYACSCP-KYJUHHDHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "Thalidasine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.70;1:8:7.39;1:12:-5.65;1:17:-5.33;1:33:-6.07;1:36:-4.18;1:38:8.07;1:39:-5.04",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrojuvabione",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-4-[(1R)-1,5-Dimethyl-3-oxo-4-hexenyl]-1-cyclohexene-1-carboxylic acid methyl ester; Dehydrojuvabione",
            "KEGG: C09657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.77,
        "deltagerr": 1.9,
        "formula": "C16H24O3",
        "id": "cpd06551",
        "inchikey": "DEMNMQDWPCIOLA-OLZOCXBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Dehydrojuvabione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.36;1:16:-6.85",
        "smiles": "COC(=O)C1=CC[C@H]([C@H](C)CC(=O)C=C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydromyodesmone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydromyodesmone",
            "KEGG: C09658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.36,
        "deltagerr": 1.98,
        "formula": "C15H18O2",
        "id": "cpd06552",
        "inchikey": "UFRHZDWJDMQBIC-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Dehydromyodesmone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-5.01;1:14:-2.86",
        "smiles": "CC(C)=CC(=O)C1=C(c2ccoc2)CC[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thalmine",
            "KEGG: C09659"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H42N2O6",
        "id": "cpd06553",
        "inchikey": "CASHVZNATRNXDE-KYJUHHDHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Thalmine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:7.57",
        "pkb": "1:8:8.16;1:10:-4.63;1:15:-5.43;1:17:-5.46;1:27:-5.87;1:32:-4.12;1:34:9.17;1:44:-5.05",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(O)c(c3CC[NH+]1C)Oc1cc3c(cc1OC)CC[NH+](C)[C@H]3C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrongaione",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrongaione",
            "KEGG: C09660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.48,
        "deltagerr": 2.27,
        "formula": "C15H20O3",
        "id": "cpd06554",
        "inchikey": "QQYXBLIHHIHFCW-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Dehydrongaione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.04;1:10:-2.86;1:15:-4.65",
        "smiles": "CC(C)=CC(=O)C[C@@]1(C)CC[C@@H](c2ccoc2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalsimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thalsimine",
            "KEGG: C09661"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H41N2O7",
        "id": "cpd06555",
        "inchikey": "YWNUNVSMOKMJMG-LJAQVGFWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.0,
        "name": "Thalsimine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-6.38;1:10:7.39;1:12:-5.78;1:14:-5.38;1:28:-7.02;1:35:-4.20;1:38:5.46;1:39:-4.96",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacetoxyscirpenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diacetoxyscirpenol",
            "KEGG: C09662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O7",
        "id": "cpd06556",
        "inchikey": "AUGQEEXBDZWUJY-NMAPUUFXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Diacetoxyscirpenol",
        "notes": [
            "GC"
        ],
        "pka": "1:26:13.07",
        "pkb": "1:4:-3.93;1:10:-4.57;1:21:-7.31;1:24:-6.70;1:26:-3.64",
        "smiles": "CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Eudesmol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Eudesmol; alpha-eudesmol",
            "KEGG: C09663",
            "MetaCyc: CPD-11430",
            "PlantCyc: CPD-11430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.37,
        "deltagerr": 3.45,
        "formula": "C15H26O",
        "id": "cpd06557",
        "inchikey": "FCSRUSQUAVXUKK-ILWWEHDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "alpha-Eudesmol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.32",
        "pkb": "1:16:-0.91",
        "smiles": "CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Eudesmol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Eudesmol; beta-eudesmol",
            "KEGG: C09664",
            "MetaCyc: CPD-11432",
            "PlantCyc: CPD-11432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.27,
        "deltagerr": 4.11,
        "formula": "C15H26O",
        "id": "cpd06558",
        "inchikey": "BOPIMTNSYWYZOC-ILWWEHDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "beta-Eudesmol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.32",
        "pkb": "1:16:-0.91",
        "smiles": "C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Farnesene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,6E)-alpha-Farnesene; (E)-alpha-Farnesene; (E,E)-alpha-farnesene; alpha-Farnesene; farnesane; trans,trans-alpha-farnesene",
            "AraCyc: CPD-8764",
            "KEGG: C09665",
            "MetaCyc: CPD-8764",
            "PlantCyc: CPD-8764",
            "SoyCyc: CPD-8764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 323.48,
        "deltagerr": 1.7,
        "formula": "C15H24",
        "id": "cpd06559",
        "inchikey": "CXENHBSYCFFKJS-VDQVFBMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Farnesene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C(C)=C/C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Farnesene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-beta-Farnesene; (E)-beta-farnesene; beta-Farnesene; trans-beta-farnesene",
            "AraCyc: CPD-8239",
            "CornCyc: CPD-8239",
            "KEGG: C09666",
            "MaizeCyc: CPD-8239",
            "MetaCyc: CPD-8239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 324.08,
        "deltagerr": 1.57,
        "formula": "C15H24",
        "id": "cpd06560",
        "inchikey": "JSNRRGGBADWTMC-NTCAYCPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-Farnesene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiliacorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tiliacorine",
            "KEGG: C09667"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H37N2O5",
        "id": "cpd06561",
        "inchikey": "DQIJJKSVYLLDQW-NSOVKSMOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Tiliacorine",
        "notes": [
            "GC"
        ],
        "pka": "1:41:9.71",
        "pkb": "1:6:-4.52;1:10:6.58;1:12:-4.98;1:17:-5.82;1:33:7.27;1:36:-5.37;1:41:-5.57",
        "smiles": "COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CC[NH+]1C)Oc1c(OC)cc3c(c1O4)[C@H](C2)N(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumagillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fumagillin; fumagillin",
            "EcoCyc: CPD0-1436",
            "KEGG: C09668",
            "MetaCyc: CPD0-1436"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 5.56,
        "formula": "C26H33O7",
        "id": "cpd06562",
        "inchikey": "NGGMYCMLYOUNGM-CSDLUJIJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "Fumagillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:4.64",
        "pkb": "1:4:-4.19;1:10:-4.67;1:13:-3.71;1:21:-6.83",
        "smiles": "CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)[O-])CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trilobine",
        "abstract_compound": null,
        "aliases": [
            "Name: Trilobine",
            "KEGG: C09669"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H35N2O5",
        "id": "cpd06563",
        "inchikey": "XZAXGQMTBGFTFE-SVBPBHIXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "Trilobine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.49;1:10:8.56;1:12:-4.91;1:16:-5.72;1:32:6.64;1:35:-3.99;1:40:-5.28",
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CCN(C)[C@H]3C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xylopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Xylopine",
            "KEGG: C09670"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H18NO3",
        "id": "cpd06564",
        "inchikey": "RFWCCZDSXIZJMF-CQSZACIVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Xylopine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-5.26;1:12:9.14;1:17:-5.97;1:21:-4.70",
        "smiles": "COc1ccc2c(c1)C[C@H]1[NH2+]CCc3cc4c(c-2c31)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xylopinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Norcoralydine; Xylopinine",
            "KEGG: C09671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.12,
        "deltagerr": 5.23,
        "formula": "C21H25NO4",
        "id": "cpd06565",
        "inchikey": "YOAUKNYXWBTMMF-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 355.0,
        "name": "Xylopinine",
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            "GC",
            "EQ",
            "EQU"
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        "pkb": "1:3:5.47;1:16:-6.03;1:19:-5.20;1:22:-4.75;1:24:-5.58",
        "smiles": "COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germacrene B",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E)-1,5-Dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene; (E,E)-Germacrene B; (E,E)-germacrene B; 1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethylidene)-, (E,E)-; Germacrene B; trans,trans-germacrene B",
            "CornCyc: CPD-8744",
            "KEGG: C09672",
            "MetaCyc: CPD-8744",
            "PlantCyc: CPD-8744",
            "PoplarCyc: CPD-8744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06566",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 204.0,
        "name": "Germacrene B",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C1C/C=C(\\C)CC/C=C(/C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutinosone",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutinosone",
            "KEGG: C09673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.06,
        "deltagerr": 1.71,
        "formula": "C14H20O2",
        "id": "cpd06567",
        "inchikey": "AUWWCTMETLOZSD-HEQLZXTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Glutinosone",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:1:18.01;1:12:13.16",
        "pkb": "1:12:-3.61;1:14:-5.48",
        "smiles": "C=C(C)[C@@H]1CCC2=CC(=O)[C@H](O)[C@@H](C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ovalicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Graphinone; Ovalicin",
            "KEGG: C09674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.01,
        "deltagerr": 4.93,
        "formula": "C16H24O5",
        "id": "cpd06568",
        "inchikey": "NESRXFGQJARQNM-LQFWQHRQSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 296.0,
        "name": "Ovalicin",
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            "GC",
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        "pka": "1:5:11.50;1:14:19.24",
        "pkb": "1:5:-4.33;1:7:-4.23;1:10:-4.71;1:13:-3.75;1:16:-8.11",
        "smiles": "CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)OC1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guaiazulene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dimethyl-7-isopropylazulene; Guaiazulene",
            "KEGG: C09675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 228.93,
        "deltagerr": 1.78,
        "formula": "C15H18",
        "id": "cpd06569",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 198.0,
        "name": "Guaiazulene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(C(C)C)cc2c(C)ccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guaiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Guaiol",
            "KEGG: C09676"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.33,
        "formula": "C15H26O",
        "id": "cpd06570",
        "inchikey": "TWVJWDMOZJXUID-SDDRHHMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Guaiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.37",
        "pkb": "1:5:-0.89",
        "smiles": "C[C@H]1CC[C@@H](C(C)(C)O)CC2=C1CC[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Helminthosporal",
        "abstract_compound": null,
        "aliases": [
            "Name: Helminthosporal",
            "KEGG: C09677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O2",
        "id": "cpd06571",
        "inchikey": "VQXZGZPEZBQXFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Helminthosporal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:17.77",
        "pkb": "1:13:-4.61;1:17:-7.30",
        "smiles": "CC1=C(C=O)C2C(C(C)C)CCC1(C)C2C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Helminthosporol",
        "abstract_compound": null,
        "aliases": [
            "Name: Helminthosporol",
            "KEGG: C09678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O2",
        "id": "cpd06572",
        "inchikey": "JNDNSKMAFGPBFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Helminthosporol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:18.66",
        "pkb": "1:13:-4.57;1:17:-1.20",
        "smiles": "CC1=C(C=O)C2C(C(C)C)CCC1(C)C2CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Helminthosporoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Helminthosporoside A; helminthosporoside A",
            "KEGG: C09679",
            "MetaCyc: CPD-17915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -648.98,
        "deltagerr": 6.81,
        "formula": "C39H64O22",
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        "inchikey": "USAJESQTSDBMKW-QQCQSHJHSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "Helminthosporoside A",
        "notes": [
            "GC",
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        ],
        "pka": "1:11:12.09;1:12:14.08;1:36:13.74;1:37:12.80;1:50:12.43;1:51:13.37;1:56:11.67;1:57:14.50",
        "pkb": "1:11:-3.95;1:12:-3.69;1:36:-3.69;1:37:-3.95;1:50:-3.95;1:51:-3.69;1:56:-3.95;1:57:-3.69",
        "smiles": "C=C(CO[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C1CC[C@]2(C)C[C@H](O[C@@H]3O[C@@H]([C@@H](CO)O[C@@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)CC(C)=C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemigossypol",
        "abstract_compound": null,
        "aliases": [
            "Name: Hemigossypol; hemigossypol",
            "KEGG: C09680",
            "MetaCyc: CPD-9525",
            "PlantCyc: CPD-9525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.37,
        "deltagerr": 2.53,
        "formula": "C15H16O4",
        "id": "cpd06574",
        "inchikey": "WWHRTLINNBKCGL-UHFFFAOYSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 260.0,
        "name": "Hemigossypol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.55;1:14:12.43;1:18:8.33",
        "pkb": "1:13:-5.62;1:14:-6.09;1:18:-6.34;1:19:-7.36",
        "smiles": "Cc1cc(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hernandulcin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hernandulcin",
            "KEGG: C09681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 199.51,
        "deltagerr": 1.8,
        "formula": "C15H24O2",
        "id": "cpd06575",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Hernandulcin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.59;1:10:18.40",
        "pkb": "1:7:-2.98;1:9:-4.62",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Himachalol",
        "abstract_compound": null,
        "aliases": [
            "Name: Himachalol",
            "KEGG: C09682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.5,
        "deltagerr": 2.25,
        "formula": "C15H26O",
        "id": "cpd06576",
        "inchikey": "BBAMLNIPVMLTSQ-VNHYZAJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Himachalol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-0.43",
        "smiles": "CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hirsutic acid C",
        "abstract_compound": null,
        "aliases": [
            "Name: Hirsutic acid C",
            "KEGG: C09683"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19O4",
        "id": "cpd06577",
        "inchikey": "IZLOHISHEUGGDJ-BLYYJXBTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Hirsutic acid C",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.52;1:18:4.35",
        "pkb": "1:4:-4.25;1:13:-3.45",
        "smiles": "C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C[C@](C)(C(=O)[O-])C[C@H]2[C@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Humulene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,6,9-tetramethyl-1,4,8-cycloundecatriene; 2,6,6,9-tetramethyl-cycloundeca-1,4,8-triene; Humulene; alpha-Humulene; alpha-humulene; humulene",
            "AraCyc: CPD-8233",
            "CornCyc: CPD-8233",
            "KEGG: C09684",
            "MaizeCyc: CPD-8233",
            "MetaCyc: CPD-8233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 280.09,
        "deltagerr": 2.85,
        "formula": "C15H24",
        "id": "cpd06578",
        "inchikey": "FAMPSKZZVDUYOS-HRGUGZIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Humulene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C\\CC/C(C)=C/CC(C)(C)/C=C/C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane",
        "abstract_compound": null,
        "aliases": [
            "Name: 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane",
            "KEGG: C09685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.34,
        "deltagerr": 6.54,
        "formula": "C19H28O4",
        "id": "cpd06579",
        "inchikey": "WWBNAQLGGJMUOJ-BIGGFVEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane",
        "notes": [
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        "pka": "1:10:13.94",
        "pkb": "1:10:-3.26;1:14:-7.09;1:22:-2.75",
        "smiles": "Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CCC[C@]1(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyisopatchoulenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxyisopatchoulenone",
            "KEGG: C09686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.47,
        "deltagerr": 1.74,
        "formula": "C15H22O2",
        "id": "cpd06580",
        "inchikey": "MCNAURNYDFSEML-APAOZMKASA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Hydroxyisopatchoulenone",
        "notes": [
            "GC",
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        ],
        "pka": "1:8:14.23",
        "pkb": "1:8:-3.14;1:15:-5.82",
        "smiles": "C=C(C)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Illudin M",
        "abstract_compound": null,
        "aliases": [
            "Name: Illudin M; illudin M",
            "KEGG: C09687",
            "MetaCyc: CPD-20144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.46,
        "deltagerr": 4.07,
        "formula": "C15H20O3",
        "id": "cpd06581",
        "inchikey": "QVMDIQLUNODCTG-OCCSQVGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Illudin M",
        "notes": [
            "GC",
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        ],
        "pka": "1:9:12.74;1:16:14.02",
        "pkb": "1:9:-3.77;1:10:-6.34;1:16:-3.24",
        "smiles": "CC1=C2C(=CC(C)(C)[C@@H]2O)C(=O)[C@](C)(O)C12CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Illudin S",
        "abstract_compound": null,
        "aliases": [
            "Name: Illudin S; illudin S",
            "KEGG: C09688",
            "MetaCyc: CPD-20145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.69,
        "deltagerr": 4.07,
        "formula": "C15H20O4",
        "id": "cpd06582",
        "inchikey": "DDLLIYKVDWPHJI-RDBSUJKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Illudin S",
        "notes": [
            "GC",
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        ],
        "pka": "1:9:12.74;1:16:13.91;1:19:15.12",
        "pkb": "1:9:-3.77;1:10:-6.55;1:16:-3.27;1:19:-2.80",
        "smiles": "CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@](C)(O)C12CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Ngaione",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Ngaione; Ipomeamarone; Ipomoeamarone",
            "KEGG: C09689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.73,
        "deltagerr": 2.22,
        "formula": "C15H22O3",
        "id": "cpd06583",
        "inchikey": "WOFDWNOSFDVCDF-CABCVRRESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "(+)-Ngaione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.26;1:10:-2.87;1:15:-7.42",
        "smiles": "CC(C)CC(=O)C[C@]1(C)CC[C@H](c2ccoc2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Irone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-alpha-Irone; alpha-Irone",
            "KEGG: C09690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.59,
        "deltagerr": 1.12,
        "formula": "C14H22O",
        "id": "cpd06584",
        "inchikey": "JZQOJFLIJNRDHK-UZPJXDOOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "alpha-Irone",
        "notes": [
            "GC"
        ],
        "pka": "1:14:19.83",
        "pkb": "1:15:-4.91",
        "smiles": "CC(=O)/C=C/[C@H]1C(C)=CC[C@@H](C)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isocaryophyllene",
        "abstract_compound": null,
        "aliases": [
            "Name: Isocaryophyllene",
            "KEGG: C09691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06585",
        "inchikey": "NPNUFJAVOOONJE-FLFDDASRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Isocaryophyllene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isovelleral",
        "abstract_compound": null,
        "aliases": [
            "Name: Isovelleral",
            "KEGG: C09692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.61,
        "deltagerr": 6.54,
        "formula": "C15H20O2",
        "id": "cpd06586",
        "inchikey": "PJAAESPGJOSQGZ-DZGBDDFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Isovelleral",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-7.41;1:10:-5.20",
        "smiles": "CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3(C=O)C[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Juvabione",
        "abstract_compound": null,
        "aliases": [
            "Name: Juvabione; juvabione",
            "KEGG: C09693",
            "MetaCyc: CPD-8837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.75,
        "deltagerr": 1.8,
        "formula": "C16H26O3",
        "id": "cpd06587",
        "inchikey": "IIWNDLDEVPJIBT-OLZOCXBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Juvabione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.47;1:16:-6.73",
        "smiles": "COC(=O)C1=CC[C@H]([C@H](C)CC(=O)CC(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Juvenile hormone III",
        "abstract_compound": null,
        "aliases": [
            "Name: JH III; Juvenile hormone III; juvenile hormone III; methyl (2E,6E)-(10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate; methyl (2E,6E,10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate",
            "KEGG: C09694",
            "MaizeCyc: CPD-8838",
            "MetaCyc: CPD-8838",
            "PlantCyc: CPD-8838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 207.67,
        "deltagerr": 1.73,
        "formula": "C16H26O3",
        "id": "cpd06588",
        "inchikey": "QVJMXSGZTCGLHZ-HONBPKQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Juvenile hormone III",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.22;1:18:-6.80",
        "smiles": "COC(=O)/C=C(\\C)CC/C=C(\\C)CC[C@H]1OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lacinilene C 7-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Lacinilene C 7-methyl ether",
            "KEGG: C09695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.22,
        "deltagerr": 2.49,
        "formula": "C16H20O3",
        "id": "cpd06589",
        "inchikey": "VMEKKHYIQYOLHA-MRXNPFEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Lacinilene C 7-methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.48",
        "pkb": "1:13:-3.90;1:17:-4.78;1:18:-5.87",
        "smiles": "COc1cc2c(cc1C)C(C(C)C)=CC(=O)[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactaroviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lactaroviolin",
            "KEGG: C09696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.76,
        "deltagerr": 1.73,
        "formula": "C15H14O",
        "id": "cpd06590",
        "inchikey": "PUEUPUYRYIOTKZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Lactaroviolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.20",
        "smiles": "C=C(C)c1ccc(C)c2ccc(C=O)c-2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laserpitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Laserpitin",
            "KEGG: C09697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -201.65,
        "deltagerr": 3.74,
        "formula": "C25H38O7",
        "id": "cpd06591",
        "inchikey": "LYTPVRMVQVQYGM-NVWKHIKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Laserpitin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.16;1:12:14.29;1:22:13.08",
        "pkb": "1:12:-3.12;1:19:-8.69;1:22:-3.63;1:24:-6.55;1:26:-7.15",
        "smiles": "C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)/C(C)=C\\C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ledol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ledol; ledol",
            "KEGG: C09698",
            "MetaCyc: CPD-20253"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.6,
        "deltagerr": 3.75,
        "formula": "C15H26O",
        "id": "cpd06592",
        "inchikey": "AYXPYQRXGNDJFU-AOWZIMASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Ledol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-0.51",
        "smiles": "C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Longifolene",
        "abstract_compound": null,
        "aliases": [
            "Name: Longifolene; longifolene",
            "KEGG: C09699",
            "MetaCyc: CPD-8701",
            "PlantCyc: CPD-8701",
            "RiceCyc: CPD-8701",
            "SorghumCyc: CPD-8701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06593",
        "inchikey": "PDSNLYSELAIEBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Longifolene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C2CCC3C2C(C)(C)CCCC13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lubimin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lubimin; lubimin",
            "KEGG: C09700",
            "MetaCyc: CPD-4743",
            "PlantCyc: CPD-4743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.26,
        "deltagerr": 3.43,
        "formula": "C15H24O2",
        "id": "cpd06594",
        "inchikey": "CEVNHRPKRNTGKO-ZSAUSMIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Lubimin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:17.99;1:15:15.22",
        "pkb": "1:13:-7.04;1:15:-2.70",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C=O)C[C@@H](O)C[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Marasmic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Marasmic acid",
            "KEGG: C09701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18O4",
        "id": "cpd06595",
        "inchikey": "BIUVCPLWWOLECJ-LIHVSQBMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Marasmic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:11:11.70",
        "pkb": "1:8:-7.43;1:11:-4.24;1:12:-5.22",
        "smiles": "CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]34C[C@]23C(=O)OC4O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mukaadial",
        "abstract_compound": null,
        "aliases": [
            "Name: Mukaadial",
            "KEGG: C09702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.71,
        "deltagerr": 3.41,
        "formula": "C15H22O4",
        "id": "cpd06596",
        "inchikey": "AMHCJQBKGMEAAJ-NZBPQXDJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Mukaadial",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.05;1:18:14.49",
        "pkb": "1:8:-4.09;1:14:-8.07;1:18:-3.03;1:19:-7.02",
        "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nerolidol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-(E)-nerolidol; (3S,6E)-Nerolidol; (3S,6E)-nerolidol; Nerolidol",
            "AraCyc: CPD-12568",
            "CornCyc: CPD-12568",
            "KEGG: C09704",
            "MaizeCyc: CPD-12568",
            "MetaCyc: CPD-12568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 285.56,
        "deltagerr": 1.43,
        "formula": "C15H26O",
        "id": "cpd06597",
        "inchikey": "FQTLCLSUCSAZDY-ATGUSINASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Nerolidol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.46",
        "pkb": "1:4:-1.29",
        "smiles": "C=C[C@@](C)(O)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Patchouli alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-patchoulol; Patchouli alcohol; patchouli alcohol",
            "KEGG: C09705",
            "MetaCyc: CPD-11399",
            "PlantCyc: CPD-11399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd06598",
        "inchikey": "GGHMUJBZYLPWFD-DUNKBJDJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Patchouli alcohol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:0.29",
        "smiles": "C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petasin",
        "abstract_compound": null,
        "aliases": [
            "Name: Petasin",
            "KEGG: C09706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.35,
        "deltagerr": 3.55,
        "formula": "C20H28O3",
        "id": "cpd06599",
        "inchikey": "ISTBXSFGFOYLTM-NZEDGPFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Petasin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.28;1:10:16.30",
        "pkb": "1:15:-5.02;1:20:-6.87",
        "smiles": "C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C\\C)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaseic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-phaseic acid; PA; Phaseic acid; phaseate; phaseic acid",
            "AraCyc: CPD-7725",
            "BrachyCyc: CPD-7725",
            "CornCyc: CPD-7725",
            "KEGG: C09707",
            "MetaCyc: CPD-7725"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.65,
        "deltagerr": 9.23,
        "formula": "C15H19O5",
        "id": "cpd06600",
        "inchikey": "IZGYIFFQBZWOLJ-BGERJURESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Phaseic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.87;1:10:19.09;1:19:4.30",
        "pkb": "1:5:-3.73;1:9:-4.19;1:15:-7.43",
        "smiles": "CC(=C/C(=O)[O-])/C=C/[C@@]1(O)[C@]2(C)CC(=O)C[C@]1(C)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phomenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Phomenone",
            "KEGG: C09708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.94,
        "deltagerr": 6.51,
        "formula": "C15H20O4",
        "id": "cpd06601",
        "inchikey": "WKZMDQXEUJZALS-OANMRLRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Phomenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:17.87;1:18:14.69;1:19:15.30",
        "pkb": "1:3:-4.32;1:8:-6.12;1:18:-2.84;1:19:-2.77",
        "smiles": "C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytuberin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phytuberin",
            "KEGG: C09709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26O4",
        "id": "cpd06602",
        "inchikey": "YARAJYKHRCCDLG-XLNGHYISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Phytuberin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-4.96;1:9:-4.11;1:21:-7.01",
        "smiles": "CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinguisone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinguisone",
            "KEGG: C09710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.67,
        "deltagerr": 6.47,
        "formula": "C15H20O2",
        "id": "cpd06603",
        "inchikey": "LJFIDWTVIFBAAF-ZMRCNFHJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Pinguisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-2.90;1:16:-7.50",
        "smiles": "C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)c3ccoc3C[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperdial",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperdial",
            "KEGG: C09711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.39,
        "deltagerr": 1.94,
        "formula": "C15H22O3",
        "id": "cpd06604",
        "inchikey": "XXMVNOYKYOCDTD-OMRNGCIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Piperdial",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:15.87;1:15:14.37",
        "pkb": "1:12:-7.39;1:14:-5.21;1:15:-3.05",
        "smiles": "C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polygodial",
        "abstract_compound": null,
        "aliases": [
            "Name: Polygodial",
            "KEGG: C09712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.7,
        "deltagerr": 3.39,
        "formula": "C15H22O2",
        "id": "cpd06605",
        "inchikey": "AZJUJOFIHHNCSV-KCQAQPDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Polygodial",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:16.37",
        "pkb": "1:16:-7.34;1:17:-4.96",
        "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhipocephalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhipocephalin",
            "KEGG: C09714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.37,
        "deltagerr": 2.61,
        "formula": "C21H28O6",
        "id": "cpd06606",
        "inchikey": "BQBCCTYBKVNOPS-ZRRPUCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Rhipocephalin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-6.60;1:18:-7.09;1:27:-7.57",
        "smiles": "CC(=O)O/C=C(/C=C/OC(C)=O)C(C/C=C(C)/C=C/C=C(C)C)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rishitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rishitin; rishitin",
            "KEGG: C09715",
            "MetaCyc: CPD-4745",
            "PlantCyc: CPD-4745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.25,
        "deltagerr": 2.29,
        "formula": "C14H22O2",
        "id": "cpd06607",
        "inchikey": "XSCYYIVXGBKTOC-GZZJDILISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Rishitin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.69;1:14:15.16",
        "pkb": "1:12:-3.28;1:14:-3.18",
        "smiles": "C=C(C)[C@@H]1CCC2=C(C1)[C@H](C)[C@@H](O)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Roridin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Roridin A",
            "KEGG: C09716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H40O9",
        "id": "cpd06608",
        "inchikey": "NSFWWJIQIKBZMJ-YKNYLIOZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "Roridin A",
        "notes": [
            "GC"
        ],
        "pka": "1:33:14.46;1:34:12.47",
        "pkb": "1:4:-4.72;1:10:-4.23;1:21:-6.72;1:26:-3.73;1:33:-3.04;1:34:-3.90;1:36:-7.50",
        "smiles": "CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\\C=C\\[C@H]([C@@H](C)O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rugosal",
        "abstract_compound": null,
        "aliases": [
            "Name: Rugosal; Rugosal A",
            "KEGG: C09717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O4",
        "id": "cpd06609",
        "inchikey": "NTVXLOKDTRVPSZ-FQKPHLNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Rugosal",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.42",
        "pkb": "1:5:-6.77;1:12:-3.49;1:13:-4.87;1:19:-7.39",
        "smiles": "CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Santalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-epi-beta-santalene; (-)-beta-Santalene; (-)-beta-santalene; (-)-epi-beta-santalene; beta-Santalene",
            "KEGG: C09718",
            "MetaCyc: +-epi-beta-santalene; --beta-santalene; CPD-11378; CPD-13475; CPD-13476",
            "PlantCyc: CPD-11378; CPD-13475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06610",
        "inchikey": "PGBNIHXXFQBCPU-ILXRZTDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-Santalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Santalol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-santalol; (Z)-alpha-santalol; (cis)-alpha-santalol; D-alpha-santalol; alpha-Santalol; alpha-santalol",
            "KEGG: C09719",
            "MetaCyc: CPD-13496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O",
        "id": "cpd06611",
        "inchikey": "PDEQKAVEYSOLJX-YHYXMXQVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "alpha-Santalol",
        "notes": [
            "GC"
        ],
        "pka": "1:15:16.64",
        "pkb": "1:15:-2.08",
        "smiles": "C/C(=C/CCC1(C)C2CC3C(C2)C31C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Santalol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Santalol; beta-santalol",
            "KEGG: C09720",
            "MetaCyc: CPD-13497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O",
        "id": "cpd06612",
        "inchikey": "OJYKYCDSGQGTRJ-GQYWAMEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "beta-Santalol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:16.64",
        "pkb": "1:16:-2.08",
        "smiles": "C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sclerosporin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sclerosporin",
            "KEGG: C09721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.62,
        "deltagerr": 2.02,
        "formula": "C15H21O2",
        "id": "cpd06613",
        "inchikey": "WMNZIVZTRJKKHL-MBNYWOFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Sclerosporin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.83",
        "pkb": "",
        "smiles": "CC1=C[C@H]2[C@@H](CC1)C(C(=O)[O-])=CC[C@@H]2C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Seiricardine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Seiricardine A",
            "KEGG: C09722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.09,
        "deltagerr": 3.38,
        "formula": "C15H26O2",
        "id": "cpd06614",
        "inchikey": "CGKHVNUMMHTZJY-UMBPPFEGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Seiricardine A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.73",
        "pkb": "1:8:-0.36;1:14:-0.97",
        "smiles": "C=C(C)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]1CC[C@](C)(O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Selinene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Selinene; beta-selinene",
            "KEGG: C09723",
            "MetaCyc: CPD-11504",
            "PlantCyc: CPD-11504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.55,
        "deltagerr": 4.24,
        "formula": "C15H24",
        "id": "cpd06615",
        "inchikey": "YOVSPTNQHMDJAG-QLFBSQMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-Selinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Senegalensin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,8-Diprenylnaringenin; Lonchocarpol A; Senegalensin",
            "KEGG: C09724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.97,
        "deltagerr": 3.21,
        "formula": "C25H28O5",
        "id": "cpd06616",
        "inchikey": "HCNLDGTUMBOHKT-NRFANRHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Senegalensin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.07;1:12:16.14;1:14:7.51;1:30:9.69",
        "pkb": "1:4:-4.96;1:11:-5.12;1:13:-7.90;1:14:-6.48;1:30:-5.96",
        "smiles": "CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Shiromodiol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Shiromodiol diacetate",
            "KEGG: C09725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H30O5",
        "id": "cpd06617",
        "inchikey": "DRGFRBPYLMWXJS-RUQCQGRMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Shiromodiol diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-4.24;1:21:-7.31;1:24:-6.71",
        "smiles": "CC(=O)O[C@H]1C/C(C)=C/CC[C@]2(C)O[C@H]2[C@H](OC(C)=O)[C@@H]1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dracorubin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dracorubin",
            "KEGG: C09726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H24O5",
        "id": "cpd06618",
        "inchikey": "FWKBXSPDFCAHFN-DEOSSOPVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Dracorubin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.30;1:12:-5.53;1:15:-4.92;1:25:-3.61;1:27:-1.43",
        "smiles": "COc1cc2oc3c(C)c(=O)cc4oc(-c5ccccc5)cc(c2c2c1CC[C@@H](c1ccccc1)O2)c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Epicatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Epicatechin; (-)-epicatechin; 2,3-cis-epicatechin; epicatechin",
            "AraCyc: CPD-7630",
            "BrachyCyc: CPD-7630",
            "KEGG: C09727",
            "MaizeCyc: CPD-7630",
            "MetaCyc: CPD-7630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.13,
        "deltagerr": 3.12,
        "formula": "C15H14O6",
        "id": "cpd06619",
        "inchikey": "PFTAWBLQPZVEMU-UKRRQHHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "(-)-Epicatechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.09;1:12:9.62;1:13:9.00;1:20:12.65;1:21:10.80",
        "pkb": "1:2:-4.92;1:6:-3.29;1:12:-5.43;1:13:-5.38;1:20:-6.29;1:21:-6.30",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-Epicatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Epicatechin; (+)-epicatechin; (2S,3S)-epicatechin; ent-Epicatechin",
            "KEGG: C09728",
            "MetaCyc: CPD-19100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.13,
        "deltagerr": 3.12,
        "formula": "C15H14O6",
        "id": "cpd06620",
        "inchikey": "PFTAWBLQPZVEMU-ZFWWWQNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "ent-Epicatechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.09;1:12:9.62;1:13:9.00;1:20:10.80;1:21:12.65",
        "pkb": "1:2:-4.92;1:6:-3.29;1:12:-5.43;1:13:-5.38;1:20:-6.30;1:21:-6.29",
        "smiles": "Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Sinensal",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Sinensal",
            "KEGG: C09729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 275.7,
        "deltagerr": 1.69,
        "formula": "C15H22O",
        "id": "cpd06621",
        "inchikey": "PFSTYGCNVAVZBK-JQGMZEBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "alpha-Sinensal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-4.17",
        "smiles": "C=C/C(C)=C/C/C=C(\\C)CC/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Sinensal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dimethyl-10-methylene-2,6,11-dodecatrienal; beta-Sinensal",
            "KEGG: C09730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 276.3,
        "deltagerr": 1.58,
        "formula": "C15H22O",
        "id": "cpd06622",
        "inchikey": "NOPLRNXKHZRXHT-YFVJMOTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "beta-Sinensal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-4.17",
        "smiles": "C=CC(=C)CC/C=C(\\C)CC/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epigallocatechin 3-gallate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-epigallocatechin 3-gallate; (-)-epigallocatechin gallate; (-)-epigallocatechin-3-O-gallate; Epigallocatechin 3-gallate; [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate; epigallocatechin3gallate",
            "KEGG: C09731",
            "MetaCyc: CPD-15291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -236.11,
        "deltagerr": 5.1,
        "formula": "C22H18O11",
        "id": "cpd06623",
        "inchikey": "WMBWREPUVVBILR-WIYYLYMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "Epigallocatechin 3-gallate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.29;1:18:14.65;1:22:13.71;1:23:11.53;1:24:7.99;1:31:10.40;1:32:10.98;1:33:8.72",
        "pkb": "1:15:-5.47;1:18:-5.42;1:22:-5.55;1:23:-5.55;1:24:-6.71;1:31:-6.01;1:32:-6.01;1:33:-6.61",
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eriocitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eriocitrin; Eriodictyol 7-O-rutinoside",
            "KEGG: C09732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -192.84,
        "deltagerr": 2.95,
        "formula": "C27H32O15",
        "id": "cpd06624",
        "inchikey": "OMQADRGFMLGFJF-MNPJBKLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Eriocitrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.54;1:24:12.34;1:27:14.80;1:28:13.28;1:35:9.31;1:36:11.86;1:38:13.95;1:41:12.77",
        "pkb": "1:15:-5.11;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:35:-6.30;1:36:-6.29;1:38:-3.68;1:41:-3.95",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sirenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sirenin",
            "KEGG: C09733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.03,
        "deltagerr": 2.44,
        "formula": "C15H24O2",
        "id": "cpd06625",
        "inchikey": "BOEUJLMNWCJKHN-KSMMAEIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Sirenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:16.83;1:17:16.64",
        "pkb": "1:14:-2.00;1:17:-2.08",
        "smiles": "C/C(=C\\CC[C@@]1(C)[C@@H]2C=C(CO)CC[C@@H]21)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farrerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Farrerol",
            "KEGG: C09734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.13,
        "deltagerr": 2.84,
        "formula": "C17H16O5",
        "id": "cpd06626",
        "inchikey": "DYHOLQACRGJEHX-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Farrerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.18;1:13:10.29;1:14:8.57;1:22:9.46",
        "pkb": "1:3:-4.94;1:11:-7.90;1:13:-4.99;1:14:-6.34;1:22:-5.96",
        "smiles": "Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fisetinidol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,3',4'-Tetrahydroxyflavan; Fisetinidol",
            "KEGG: C09735"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.88,
        "deltagerr": 2.66,
        "formula": "C15H14O5",
        "id": "cpd06627",
        "inchikey": "VFZYLYJWCROVLO-DZGCQCFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Fisetinidol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.06;1:12:9.09;1:19:9.83;1:20:12.64",
        "pkb": "1:2:-4.91;1:6:-3.27;1:12:-5.68;1:19:-6.30;1:20:-6.29",
        "smiles": "Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fisetinin-3,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Mollisacacidin; 5-Deoxyleucocyanidin; Fisetinidol-4beta-ol; Fisetinin-3,4-diol",
            "AlgaGEM: S_Fisetinidol_45_4beta_45_ol_c",
            "AraGEM: S_Fisetinidol_45_4beta_45_ol_c",
            "KEGG: C09736",
            "iRS1563: M_C09736_c",
            "iRS1597: C09736_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.37,
        "deltagerr": 2.67,
        "formula": "C15H14O6",
        "id": "cpd06628",
        "inchikey": "OFZBQQUVMQGHDJ-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Fisetinin-3,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.08;1:9:14.34;1:13:8.99;1:20:9.62;1:21:12.44",
        "pkb": "1:2:-4.92;1:6:-3.69;1:9:-3.60;1:13:-5.72;1:20:-6.30;1:21:-6.29",
        "smiles": "Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Solavetivone",
        "abstract_compound": null,
        "aliases": [
            "Name: ()-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one; ()-solavetivone; (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one; Solavetivone; katahdinone; solavetivone",
            "KEGG: C09737",
            "MetaCyc: CPD-4721",
            "PlantCyc: CPD-4721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.64,
        "deltagerr": 3.33,
        "formula": "C15H22O",
        "id": "cpd06629",
        "inchikey": "FGCUSSRGQNHZRW-UMVBOHGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Solavetivone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-4.73",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T-2 Toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: T-2 Toxin",
            "KEGG: C09738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H34O9",
        "id": "cpd06630",
        "inchikey": "BXFOFFBJRFZBQZ-FHAHJZMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "T-2 Toxin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.07",
        "pkb": "1:2:-3.93;1:6:-6.55;1:15:-4.57;1:19:-3.64;1:27:-7.50;1:33:-7.02",
        "smiles": "CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetradymol",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetradymol",
            "KEGG: C09739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.48,
        "deltagerr": 6.54,
        "formula": "C15H22O2",
        "id": "cpd06631",
        "inchikey": "YGPYHQDJFQOKLN-GLQYFDAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Tetradymol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.06",
        "pkb": "1:8:-3.21;1:16:-2.66",
        "smiles": "Cc1coc2c1C[C@]1(C)[C@@H](C)CCC[C@]1(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thujopsene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Thujopsene; Thujopsene",
            "KEGG: C09740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06632",
        "inchikey": "WXQGPFZDVCRBME-QEJZJMRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Thujopsene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@]2(C)CCCC(C)(C)[C@@]23C[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichodermin",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichodermin",
            "KEGG: C09741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O4",
        "id": "cpd06633",
        "inchikey": "HNEGCRMUYSKRRR-NWHWRWDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Trichodermin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-4.57;1:6:-7.01;1:14:-3.92",
        "smiles": "CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@@]21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichothecin",
            "KEGG: C09742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O5",
        "id": "cpd06634",
        "inchikey": "LJWZOKOFCBPNAG-SMRSBHFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Trichothecin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:19.89",
        "pkb": "1:2:-4.55;1:6:-6.84;1:16:-3.91;1:23:-5.75",
        "smiles": "C/C=C\\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@@]21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valerenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Valerenic acid; valerenate; valerenic acid",
            "KEGG: C09743",
            "MetaCyc: CPD-14802"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -13.7,
        "deltagerr": 1.76,
        "formula": "C15H21O2",
        "id": "cpd06635",
        "inchikey": "FEBNTWHYQKGEIQ-SUKRRCERSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Valerenic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:4.85",
        "pkb": "",
        "smiles": "CC1=C2[C@H](/C=C(\\C)C(=O)[O-])CC[C@@H](C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Vetivone",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Vetivone",
            "KEGG: C09744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.38,
        "deltagerr": 4.02,
        "formula": "C15H22O",
        "id": "cpd06636",
        "inchikey": "NIIPDXITZPFFTE-ABAIWWIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "alpha-Vetivone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.58",
        "pkb": "1:14:-4.88",
        "smiles": "CC(C)=C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Vetivone",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Vetivone",
            "KEGG: C09745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.38,
        "deltagerr": 3.94,
        "formula": "C15H22O",
        "id": "cpd06637",
        "inchikey": "ISLOGSAEQNKPGG-DOMZBBRYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "beta-Vetivone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-4.76",
        "smiles": "CC1=CC(=O)C[C@@H](C)[C@]12CCC(=C(C)C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Verrucarin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Muconomycin A; Verrucarin A",
            "KEGG: C09746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H34O9",
        "id": "cpd06638",
        "inchikey": "NLUGUZJQJYVUHS-IDXDZYHTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "Verrucarin A",
        "notes": [
            "GC"
        ],
        "pka": "1:29:12.48",
        "pkb": "1:4:-4.56;1:9:-3.92;1:19:-7.00;1:29:-3.90;1:31:-7.59;1:35:-6.46",
        "smiles": "CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\\C=C\\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vomitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: DON; Deoxynivalenol; Vomitoxin",
            "KEGG: C09747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O6",
        "id": "cpd06639",
        "inchikey": "LINOMUASTDIRTM-LZTLOYDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Vomitoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.05;1:17:12.75;1:18:15.05",
        "pkb": "1:2:-3.93;1:9:-4.57;1:14:-3.20;1:17:-3.77;1:18:-2.84;1:20:-6.52",
        "smiles": "CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Warburganal",
        "abstract_compound": null,
        "aliases": [
            "Name: Warburganal",
            "KEGG: C09748"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.87,
        "deltagerr": 3.46,
        "formula": "C15H22O3",
        "id": "cpd06640",
        "inchikey": "QGMWDUUHVVLHNP-AEGPPILISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Warburganal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.06",
        "pkb": "1:8:-4.08;1:14:-7.99;1:18:-6.09",
        "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@]2(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Ylangene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Ylangene; alpha-ylangene",
            "KEGG: C09749",
            "MetaCyc: CPD-8801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd06641",
        "inchikey": "VLXDPFLIRFYIME-KYRRZXGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Ylangene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]2[C@H]3C(C(C)C)CC[C@]2(C)C13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zingiberene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Zingiberene; (-)-zingiberene; 5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene; 5-(1,5-dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene; Zingiberene; alpha-Zingiberene; alpha-zingiberene; l-Zingiberene; l-zingiberene",
            "AraCyc: CPD-8242",
            "CornCyc: CPD-8242",
            "KEGG: C09750",
            "MaizeCyc: CPD-8242",
            "MetaCyc: CPD-8242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.18,
        "deltagerr": 1.55,
        "formula": "C15H24",
        "id": "cpd06642",
        "inchikey": "KKOXKGNSUHTUBV-MLCCFXAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Zingiberene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@H](C)C1C=CC(C)=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Garbanzol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,4'-Trihydroxyflavanone; Garbanzol",
            "AlgaGEM: S_Garbanzol_c",
            "AraGEM: S_Garbanzol_c",
            "KEGG: C09751",
            "iRS1563: M_C09751_c",
            "iRS1597: C09751_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.85,
        "deltagerr": 2.27,
        "formula": "C15H12O5",
        "id": "cpd06643",
        "inchikey": "VRTGGIJPIYOHGT-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Garbanzol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.30;1:13:7.69;1:20:9.48",
        "pkb": "1:2:-4.96;1:6:-4.02;1:9:-8.26;1:13:-6.69;1:20:-5.96",
        "smiles": "O=C1c2ccc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glabranin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glabranin",
            "KEGG: C09752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.47,
        "deltagerr": 2.46,
        "formula": "C20H20O4",
        "id": "cpd06644",
        "inchikey": "DAWSYIQAGQMLFS-SFHVURJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Glabranin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.91;1:10:9.46;1:14:7.70",
        "pkb": "1:6:-4.96;1:8:-7.90;1:10:-5.06;1:14:-6.43",
        "smiles": "CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glepidotin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Glepidotin B",
            "KEGG: C09753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.94,
        "deltagerr": 2.45,
        "formula": "C20H20O5",
        "id": "cpd06645",
        "inchikey": "ATJOIGKHVRPLSM-RBUKOAKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Glepidotin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.34;1:14:7.59;1:16:12.28",
        "pkb": "1:4:-4.98;1:11:-8.43;1:13:-5.08;1:14:-6.44;1:16:-4.04",
        "smiles": "CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycyphyllin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycyphyllin; Phloretin 2'-O-rhamnoside",
            "KEGG: C09754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.29,
        "deltagerr": 2.01,
        "formula": "C21H24O9",
        "id": "cpd06646",
        "inchikey": "GLLUYNRFPAMGQR-PPNXFBDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Glycyphyllin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.28;1:10:10.01;1:15:7.87;1:17:12.22;1:20:14.75;1:22:13.27;1:30:9.35",
        "pkb": "1:10:-4.66;1:14:-4.38;1:15:-6.38;1:17:-3.95;1:20:-3.68;1:22:-3.61;1:30:-5.96",
        "smiles": "C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ciratin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ciratin; Hesperetin 7-O-rutinoside; Hesperidin; Mabioside; Nicotiflorin; Rutin; Rutinose; Rutinoside; hesperetin 7-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside; hesperidin",
            "CornCyc: CPD-7075",
            "KEGG: C09755; G00283",
            "MetaCyc: CPD-7075",
            "PlantCyc: CPD-7075",
            "PoplarCyc: CPD-7075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -169.52,
        "deltagerr": 2.93,
        "formula": "C28H34O15",
        "id": "cpd06647",
        "inchikey": "QUQPHWDTPGMPEX-QJBIFVCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Ciratin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.91;1:20:8.61;1:23:14.47;1:24:13.01;1:37:9.82;1:40:13.52;1:41:12.44;1:43:15.05",
        "pkb": "1:7:-3.95;1:20:-5.11;1:23:-3.65;1:24:-3.68;1:37:-5.11;1:40:-3.68;1:41:-3.95;1:43:-3.61",
        "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homoeriodictyol",
        "abstract_compound": null,
        "aliases": [
            "Name: Eriodictyol 3'-methyl ether; Homoeriodictyol; homoeriodictyol",
            "KEGG: C09756",
            "MetaCyc: CPD-7071",
            "PlantCyc: CPD-7071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.48,
        "deltagerr": 2.83,
        "formula": "C16H14O6",
        "id": "cpd06648",
        "inchikey": "FTODBIPDTXRIGS-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Homoeriodictyol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.11;1:12:9.37;1:13:7.86;1:21:10.06",
        "pkb": "1:3:-5.23;1:10:-7.89;1:12:-5.06;1:13:-6.38;1:20:-4.62;1:21:-5.10",
        "smiles": "COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxyflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxyflavan",
            "KEGG: C09757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.1,
        "deltagerr": 1.88,
        "formula": "C15H14O2",
        "id": "cpd06649",
        "inchikey": "KFUMHIDDQQILEL-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "7-Hydroxyflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.83",
        "pkb": "1:3:-4.89;1:11:-5.67",
        "smiles": "Oc1ccc2c(c1)O[C@H](c1ccccc1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isochamaejasmin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3''-Binaringenin; Isochamaejasmin",
            "KEGG: C09758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.88,
        "deltagerr": 5.44,
        "formula": "C30H22O10",
        "id": "cpd06650",
        "inchikey": "RNQBLQALVMHBKH-SQYWJIFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "Isochamaejasmin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.58;1:2:16.91;1:19:9.32;1:22:8.92;1:25:8.11;1:26:7.54;1:33:10.08;1:40:9.66",
        "pkb": "1:19:-5.06;1:22:-5.06;1:25:-6.38;1:26:-6.38;1:33:-5.96;1:40:-5.96",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isouvaretin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4,6-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone; Isouvaretin",
            "KEGG: C09759"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 79.34,
        "deltagerr": 3.44,
        "formula": "C23H21O5",
        "id": "cpd06651",
        "inchikey": "WKYGVDYQMIWYES-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "Isouvaretin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:6.24;1:13:10.06;1:14:17.06;1:19:11.49",
        "pkb": "1:4:-4.90;1:12:-6.39;1:13:-4.62;1:15:-7.84;1:19:-5.90",
        "smiles": "COc1c(Cc2ccccc2O)c([O-])cc(O)c1C(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kazinol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Kazinol A",
            "KEGG: C09760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 215.26,
        "deltagerr": 3.2,
        "formula": "C25H30O4",
        "id": "cpd06652",
        "inchikey": "QXHVECWDOBLWPW-QFIPXVFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Kazinol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.89;1:19:9.88;1:22:12.39",
        "pkb": "1:2:-4.89;1:11:-5.67;1:19:-6.36;1:22:-6.35",
        "smiles": "CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kolaflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: Kolaflavanone",
            "KEGG: C09761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -173.02,
        "deltagerr": 5.52,
        "formula": "C31H24O12",
        "id": "cpd06653",
        "inchikey": "GJWXCPDVDRIBKP-CNTBMXMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "Kolaflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.07;1:13:7.34;1:21:9.33;1:24:8.91;1:27:12.22;1:30:7.97;1:34:9.70;1:43:10.15",
        "pkb": "1:13:-6.46;1:21:-5.07;1:24:-5.08;1:27:-4.04;1:30:-6.38;1:34:-5.11;1:43:-5.96",
        "smiles": "COc1ccc([C@H]2Oc3c(c(O)cc(O)c3[C@H]3C(=O)c4c(O)cc(O)cc4O[C@@H]3c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Liquiritigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-liquiritigenin; 4',7-dihydroxyflavanone; 7,4'-Dihydroxyflavanone; 7,4'-dihydroxyflavanone; Liquiritigenin; liquiritigenin",
            "AraCyc: CPD-3061",
            "BrachyCyc: CPD-3061",
            "ChlamyCyc: CPD-3061",
            "KEGG: C09762",
            "MetaCyc: CPD-3061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.67,
        "deltagerr": 2.26,
        "formula": "C15H12O4",
        "id": "cpd06654",
        "inchikey": "FURUXTVZLHCCNA-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Liquiritigenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.98;1:12:7.79;1:19:9.48",
        "pkb": "1:3:-4.94;1:10:-7.72;1:12:-6.68;1:19:-5.96",
        "smiles": "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manniflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: Manniflavanone",
            "KEGG: C09763"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -334.04,
        "deltagerr": 5.08,
        "formula": "C30H21O13",
        "id": "cpd06655",
        "inchikey": "UKRJEVDCOVVSAB-BENTYHEHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 590.0,
        "name": "Manniflavanone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.74;1:21:7.95;1:24:7.33;1:30:9.14;1:34:9.49;1:35:12.36;1:42:9.92;1:43:12.96",
        "pkb": "1:13:-6.46;1:21:-5.07;1:24:-5.08;1:30:-6.38;1:34:-6.30;1:35:-6.29;1:42:-6.30;1:43:-6.29",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c([O-])cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methoxyaromadendrin 3-O-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methoxyaromadendrin 3-O-acetate",
            "KEGG: C09764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.68,
        "deltagerr": 2.9,
        "formula": "C18H16O8",
        "id": "cpd06656",
        "inchikey": "SZKFMAOEZUMSRT-AEFFLSMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "6-Methoxyaromadendrin 3-O-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.39;1:16:10.03;1:17:8.25;1:26:9.36",
        "pkb": "1:3:-5.29;1:8:-8.54;1:13:-7.03;1:16:-4.22;1:17:-5.54;1:18:-4.65;1:26:-5.96",
        "smiles": "COc1c(O)cc2c(c1O)C(=O)[C@H](OC(C)=O)[C@@H](c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agnuside",
        "abstract_compound": null,
        "aliases": [
            "Name: Agnuside",
            "KEGG: C09765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -309.23,
        "deltagerr": 3.25,
        "formula": "C22H26O11",
        "id": "cpd06657",
        "inchikey": "GLACGTLACKLUJX-QNAXTHAFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Agnuside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.18;1:9:14.16;1:10:12.20;1:13:15.13;1:32:8.50;1:33:14.64",
        "pkb": "1:4:-4.16;1:7:-3.68;1:9:-3.65;1:10:-3.95;1:11:-5.04;1:13:-2.98;1:32:-6.06;1:33:-3.03",
        "smiles": "O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allamandin",
        "abstract_compound": null,
        "aliases": [
            "Name: Allamandin",
            "KEGG: C09766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H16O7",
        "id": "cpd06658",
        "inchikey": "UEOKCUGZTJHPBW-AAKUPCIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Allamandin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.85",
        "pkb": "1:9:-4.15;1:13:-5.02;1:15:-6.79;1:19:-4.18;1:21:-7.39",
        "smiles": "C/C=C1/C(=O)O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amarogentin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amarogentin",
            "KEGG: C09767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -334.23,
        "deltagerr": 3.67,
        "formula": "C29H30O13",
        "id": "cpd06659",
        "inchikey": "DBOVHQOUSDWAPQ-WTONXPSSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "Amarogentin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.42;1:17:8.44;1:18:9.68;1:25:12.70;1:27:14.02;1:29:14.81",
        "pkb": "1:16:-4.02;1:17:-5.78;1:18:-5.50;1:22:-5.04;1:23:-4.16;1:25:-3.69;1:27:-3.65;1:29:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antirrhinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Antirrhinoside",
            "KEGG: C09768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -321.41,
        "deltagerr": 7.23,
        "formula": "C15H22O10",
        "id": "cpd06660",
        "inchikey": "UBAIOTDKPLIEDD-RNCITLLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Antirrhinoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.62;1:10:14.51;1:11:12.04;1:12:15.06;1:22:13.21;1:24:13.89",
        "pkb": "1:3:-4.63;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:18:-4.01;1:22:-3.75;1:24:-3.72",
        "smiles": "C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asperuloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Asperuloside",
            "KEGG: C09769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22O11",
        "id": "cpd06661",
        "inchikey": "IBIPGYWNOBGEMH-DILZHRMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Asperuloside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03;1:14:18.81",
        "pkb": "1:1:-4.75;1:3:-4.09;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.31",
        "smiles": "CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methoxytaxifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methoxytaxifolin",
            "KEGG: C09770"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.13,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "6-Methoxytaxifolin",
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            "EQU"
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        "pka": "1:8:8.24;1:14:12.85;1:15:9.17;1:23:9.97;1:24:12.15",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Aucubin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aucubin",
            "KEGG: C09771"
        ],
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        "deltagerr": 3.1,
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        "name": "Aucubin",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Boschnialactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Boschnialactone",
            "KEGG: C09772"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.02,
        "formula": "C9H14O2",
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        "pka": "",
        "pkb": "1:10:-7.04",
        "smiles": "C[C@@H]1CC[C@@H]2CC(=O)OC[C@H]12",
        "source": "Primary Database"
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    {
        "abbreviation": "Catalpol",
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            "Name: Catalpol",
            "KEGG: C09773"
        ],
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        "deltagerr": 5.27,
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        "name": "Catalpol",
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            "GC"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-O-Methylodoratol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-O-Methylodoratol; Methylodoratol",
            "KEGG: C09774"
        ],
        "charge": 0,
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        "deltagerr": 2.76,
        "formula": "C18H20O5",
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        "linked_compound": null,
        "mass": 316.0,
        "name": "2'-O-Methylodoratol",
        "notes": [
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            "EQU"
        ],
        "pka": "1:16:13.23",
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        "smiles": "COc1ccc(CC(O)C(=O)c2ccc(OC)cc2OC)cc1",
        "source": "Primary Database"
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    {
        "abbreviation": "Catalposide",
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        "aliases": [
            "Name: Catalposide",
            "KEGG: C09775"
        ],
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        "comprised_of": null,
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        "deltagerr": 5.36,
        "formula": "C22H26O12",
        "id": "cpd06667",
        "inchikey": "UXSACQOOWZMGSE-HWUWICDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Catalposide",
        "notes": [
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        "pka": "1:7:12.20;1:8:13.17;1:10:14.58;1:21:15.10;1:24:14.07;1:34:8.49",
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        "source": "Primary Database"
    },
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        "abbreviation": "Didrovaltrate",
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        "aliases": [
            "Name: Didrovaltrate; Didrovaltratum",
            "KEGG: C09776"
        ],
        "charge": 0,
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        "deltagerr": 4.47,
        "formula": "C22H32O8",
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        "name": "Didrovaltrate",
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        "pkb": "1:5:-4.14;1:10:-4.97;1:17:-7.56;1:21:-7.08;1:30:-6.61",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichodial",
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        "aliases": [
            "Name: Dolichodial; Iridial",
            "KEGG: C09777"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.78,
        "formula": "C10H14O2",
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        "name": "Dolichodial",
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            "EQU"
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        "smiles": "C=C(C=O)[C@H]1CC[C@H](C)[C@H]1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fulvoplumierin",
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        "aliases": [
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            "KEGG: C09778"
        ],
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        "comprised_of": null,
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        "deltagerr": 3.83,
        "formula": "C14H12O4",
        "id": "cpd06670",
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        "mass": 244.0,
        "name": "Fulvoplumierin",
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            "EQ"
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        "pka": "",
        "pkb": "1:9:-7.55;1:13:-6.77",
        "smiles": "C/C=C/C=C1\\C=Cc2c(C(=O)OC)coc(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gardenoside",
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        "aliases": [
            "Name: Gardenoside",
            "KEGG: C09779"
        ],
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        "deltagerr": 3.08,
        "formula": "C17H24O11",
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        "linked_compound": null,
        "mass": 404.0,
        "name": "Gardenoside",
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        "pka": "1:8:14.87;1:9:14.37;1:12:13.47;1:13:12.17;1:27:15.42;1:28:12.94",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Genipin",
        "abstract_compound": null,
        "aliases": [
            "Name: Genipin",
            "KEGG: C09780"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C11H14O5",
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        "mass": 226.0,
        "name": "Genipin",
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        "smiles": "COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geniposide",
        "abstract_compound": null,
        "aliases": [
            "Name: Geniposide",
            "KEGG: C09781"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C17H24O10",
        "id": "cpd06673",
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        "is_core": 1,
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        "mass": 388.0,
        "name": "Geniposide",
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        "pka": "1:7:12.21;1:10:14.35;1:11:13.19;1:12:14.86;1:24:15.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentiopicrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentiopicrin; Gentiopicroside",
            "KEGG: C09782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -231.1,
        "deltagerr": 3.25,
        "formula": "C16H20O9",
        "id": "cpd06674",
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        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 356.0,
        "name": "Gentiopicrin",
        "notes": [
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        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03;1:14:18.67",
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        "smiles": "C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Harpagoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Harpagoside",
            "KEGG: C09783"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.23,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Harpagoside",
        "notes": [
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        ],
        "pka": "1:7:12.12;1:10:13.34;1:11:14.25;1:12:15.18;1:19:12.78;1:24:14.70",
        "pkb": "1:1:-5.04;1:3:-4.16;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-3.71;1:24:-3.31",
        "smiles": "C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ipolamiide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ipolamiide",
            "KEGG: C09784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -366.49,
        "deltagerr": 4.05,
        "formula": "C17H26O11",
        "id": "cpd06676",
        "inchikey": "RWMXKBUPLSNIJL-BHBNKKJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Ipolamiide",
        "notes": [
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        "pka": "1:7:12.18;1:10:14.26;1:11:12.99;1:12:15.18;1:19:13.53;1:23:14.71",
        "pkb": "1:1:-5.04;1:3:-4.16;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-3.51;1:23:-3.01",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)CC[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Iridodial",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Iridodial",
            "KEGG: C09785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.14,
        "deltagerr": 0.92,
        "formula": "C10H16O2",
        "id": "cpd06677",
        "inchikey": "HMCYXRFNNOPPPR-AXTSPUMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(+)-Iridodial",
        "notes": [
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        "pka": "1:2:18.91;1:3:17.68",
        "pkb": "1:10:-7.33;1:11:-6.73",
        "smiles": "C[C@H]1CC[C@H]([C@@H](C)C=O)[C@@H]1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iridomyrmecin",
        "abstract_compound": null,
        "aliases": [
            "Name: Iridomyrmecin",
            "KEGG: C09786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.88,
        "deltagerr": 1.96,
        "formula": "C10H16O2",
        "id": "cpd06678",
        "inchikey": "LYEFRAMOOLOUKA-RBXMUDONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Iridomyrmecin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.07",
        "smiles": "C[C@@H]1C(=O)OC[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoplumericin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoplumericin",
            "KEGG: C09787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14O6",
        "id": "cpd06679",
        "inchikey": "VFXXNAVZODKBIW-SIEBBUFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Isoplumericin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.31",
        "pkb": "1:9:-4.29;1:13:-5.06;1:15:-6.86;1:19:-7.51",
        "smiles": "C/C=C1\\C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monotropein",
        "abstract_compound": null,
        "aliases": [
            "Name: Monotropein",
            "KEGG: C09788"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -348.32,
        "deltagerr": 3.05,
        "formula": "C16H21O11",
        "id": "cpd06680",
        "inchikey": "HPWWQPXTUDMRBI-NJPMDSMTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "Monotropein",
        "notes": [
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        "pka": "1:7:12.17;1:10:14.37;1:11:13.47;1:12:14.87;1:22:12.94;1:25:15.42;1:26:3.91",
        "pkb": "1:3:-4.39;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:22:-3.57;1:25:-3.10",
        "smiles": "O=C([O-])C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naringin",
        "abstract_compound": null,
        "aliases": [
            "Name: Anatolioside; Brownioside; Foliumin; Ginsenoside; Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]; Naringenin 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]; Naringenin 7-O-neohesperidoside; Naringin; Phlomisoside; naringenin 7-O-(alpha-L-rhamnosyl-(1,2)-beta-D-glucoside); naringenin 7-O-(beta-L-rhamnosyl-(1,2)-beta-D-glucoside); naringin",
            "CornCyc: NARINGIN",
            "KEGG: C09789; G00262",
            "MetaCyc: NARINGIN",
            "PlantCyc: NARINGIN",
            "PoplarCyc: NARINGIN"
        ],
        "charge": 0,
        "comprised_of": null,
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        "abbreviation": "(+)-Neomatatabiol",
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        "aliases": [
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            "KEGG: C09790"
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        "source": "Primary Database"
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        "abbreviation": "Nepetalactone cis-trans-form",
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        "aliases": [
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            "KEGG: C09791",
            "MetaCyc: CPD-15029"
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        "source": "Primary Database"
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        "abbreviation": "Nepetalactone trans-cis-form",
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            "KEGG: C09792"
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        "source": "Primary Database"
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        "abbreviation": "Narirutin",
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            "KEGG: C09793",
            "MetaCyc: CPD-7059",
            "PlantCyc: CPD-7059",
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        "name": "Narirutin",
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        "source": "Primary Database"
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        "abbreviation": "Oleuropein",
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        "aliases": [
            "Name: Oleuropein",
            "KEGG: C09794"
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        "source": "Primary Database"
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        "abbreviation": "Plumieride",
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        "abbreviation": "Scandoside methyl ester",
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            "KEGG: C09798"
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        "abbreviation": "Specionin",
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        "abbreviation": "Swertiamarin",
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        "abbreviation": "Verbenalin",
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    },
    {
        "abbreviation": "Neoeriocitrin",
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        "abbreviation": "Neohesperidin",
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        "abbreviation": "Odoratol",
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        ],
        "pka": "1:6:8.92;1:15:13.32",
        "pkb": "1:6:-4.98;1:9:-8.17;1:11:-5.14;1:15:-3.57;1:21:-4.54",
        "smiles": "COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phellamurin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Prenyldihydrokaempferol 7-glucoside; Phellamurin",
            "KEGG: C09808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.98,
        "deltagerr": 2.64,
        "formula": "C26H30O11",
        "id": "cpd06700",
        "inchikey": "GRDZTDZJQRPNCN-YIANMRPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Phellamurin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.44;1:18:11.94;1:25:12.50;1:28:14.42;1:29:13.24;1:30:15.03;1:37:9.51",
        "pkb": "1:15:-5.13;1:18:-4.04;1:25:-3.95;1:28:-3.68;1:29:-3.65;1:30:-2.98;1:37:-5.96",
        "smiles": "CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohex-2,5-diene-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohex-2,5-diene-1-carboxyl-CoA",
            "KEGG: C09809"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -370.36,
        "deltagerr": 3.1,
        "formula": "C28H38N7O17P3S",
        "id": "cpd06701",
        "inchikey": "GHVYLQATKJQWLV-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 870.0,
        "name": "Cyclohex-2,5-diene-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohex-1,4-diene-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohex-1,4-diene-1-carboxyl-CoA",
            "KEGG: C09810"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -376.5,
        "deltagerr": 2.64,
        "formula": "C28H38N7O17P3S",
        "id": "cpd06702",
        "inchikey": "WBFPJXYSCWCOLU-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 870.0,
        "name": "Cyclohex-1,4-diene-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohex-1-ene-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohex-1-ene-1-carboxyl-CoA; cyclohex-1-ene-1-carbonyl-CoA; cyclohex-1-ene-1-carboxyl-CoA",
            "CornCyc: CPD-533",
            "KEGG: C09811",
            "MetaCyc: CPD-533"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -367.39,
        "deltagerr": 2.48,
        "formula": "C28H40N7O17P3S",
        "id": "cpd06703",
        "inchikey": "YTTZSBMCHSFQSJ-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 872.0,
        "name": "Cyclohex-1-ene-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxycyclohexane-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxycyclohexane-1-carboxyl-CoA; 2-hydroxy-cyclohexane-1-carbonyl-CoA; 2-hydroxy-cyclohexane-1-carboxyl-CoA",
            "CornCyc: CPD-537",
            "KEGG: C09812",
            "MetaCyc: CPD-537"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -392.62,
        "deltagerr": 2.55,
        "formula": "C28H42N7O18P3S",
        "id": "cpd06704",
        "inchikey": "OIFANTIHESWSAR-AZKLLKNGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.0,
        "name": "2-Hydroxycyclohexane-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxocyclohexane-1-carbonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ketocyclohexane-1-carboxyl-CoA; 2-Oxocyclohexane-1-carbonyl-CoA; 2-ketocyclohexane-1-carbonyl-CoA; 2-ketocyclohexane-1-carboxyl-CoA",
            "KEGG: C09813",
            "MetaCyc: CPD-554"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -417.05,
        "deltagerr": 2.75,
        "formula": "C28H40N7O18P3S",
        "id": "cpd06705",
        "inchikey": "BGLNPJARTQOCKR-OXXAVVHVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "2-Oxocyclohexane-1-carbonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:8.88",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzonitrile; Cyanobenzene; Phenyl cyanide; benzenenitrile; benzonitrile; cyanobenzene; phenyl cyanide",
            "AlgaGEM: S_Benzonitrile_c",
            "AraGEM: S_Benzonitrile_c",
            "KEGG: C09814",
            "Maize_C4GEM: S_Benzonitrile_c",
            "MetaCyc: CPD-15582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.1,
        "deltagerr": 4.98,
        "formula": "C7H5N",
        "id": "cpd06706",
        "inchikey": "JFDZBHWFFUWGJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Cyanobenzene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzamide; benzamide",
            "KEGG: C09815",
            "MetaCyc: CPD-17683",
            "TS_Athaliana: met329_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.92,
        "deltagerr": 0.73,
        "formula": "C7H7NO",
        "id": "cpd06707",
        "inchikey": "KXDAEFPNCMNJSK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "Benzamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.56",
        "pkb": "1:8:-0.36",
        "smiles": "NC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzylsuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Benzylsuccinate; (R)-2-benzylsuccinate; (R)-2-benzylsuccinic acid; Benzylsuccinate",
            "BiGG: bzsucc",
            "KEGG: C09816",
            "MetaCyc: BENZYLSUCCINATE",
            "RiceCyc: BENZYLSUCCINATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -126.28,
        "deltagerr": 0.84,
        "formula": "C11H10O4",
        "id": "cpd06708",
        "inchikey": "GTOFKXZQQDSVFH-SECBINFHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Benzylsuccinate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.25;1:11:5.77",
        "pkb": "",
        "smiles": "O=C([O-])C[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzylsuccinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Benzylsuccinyl-CoA; (R)-2-benzylsuccinyl-CoA; (R)-benzylsuccinyl-CoA; Benzylsuccinyl-CoA; benzylsuccinyl-CoA",
            "BiGG: bzsuccoa",
            "KEGG: C09817",
            "MetaCyc: BENZYLSUCCINYL-COA",
            "RiceCyc: BENZYLSUCCINYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -413.97,
        "deltagerr": 2.06,
        "formula": "C32H41N7O19P3S",
        "id": "cpd06709",
        "inchikey": "KIRGTNPWUTXDFF-PDQACDDGSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 953.0,
        "name": "Benzylsuccinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.22;1:31:0.92;1:32:5.95;1:46:0.83;1:58:4.15",
        "pkb": "1:38:-1.06;1:40:4.96;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(=O)[O-])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E-Phenylitaconyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Benzylidenesuccinyl-CoA; (E)-2-benzylidenesuccinyl-CoA; E-Phenylitaconyl-CoA; E-phenylitaconyl-CoA",
            "BiGG: phitcoa",
            "ChlamyCyc: E-PHENYLITACONYL-COA",
            "KEGG: C09818",
            "MaizeCyc: E-PHENYLITACONYL-COA",
            "MetaCyc: E-PHENYLITACONYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -809.93,
        "deltagerr": 3.69,
        "formula": "C32H39N7O19P3S",
        "id": "cpd06710",
        "inchikey": "CIZCKPNGZPENDV-UMUUVTGISA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 951.0,
        "name": "E-Phenylitaconyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.21;1:31:0.92;1:32:5.94;1:46:0.83;1:56:4.05",
        "pkb": "1:38:-1.06;1:40:4.94;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(=C\\c1ccccc1)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Hydroxymethylphenyl)succinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (Hydroxymethylphenyl)succinyl-CoA; (hydroxymethylphenyl)succinyl-CoA; 2-carboxymethyl-3-hydroxyphenylpropanoyl-CoA; 2-carboxymethyl-3-hydroxyphenylpropionyl-CoA",
            "BiGG: hmpscoa",
            "ChlamyCyc: CARBOXYMETHYL-HYDROXYPHENYLPROPCOA",
            "KEGG: C09819",
            "MaizeCyc: CARBOXYMETHYL-HYDROXYPHENYLPROPCOA",
            "MetaCyc: CARBOXYMETHYL-HYDROXYPHENYLPROPCOA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -452.32,
        "deltagerr": 2.03,
        "formula": "C32H41N7O20P3S",
        "id": "cpd06711",
        "inchikey": "DVSQFPLMOLPRDU-ACXVELPGSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 969.0,
        "name": "(Hydroxymethylphenyl)succinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.21;1:31:0.92;1:32:5.94;1:46:0.83;1:59:4.05",
        "pkb": "1:38:-1.06;1:40:4.94;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoylsuccinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Benzoylsuccinyl-CoA; Benzoylsuccinyl-CoA; benzoylsuccinyl-CoA",
            "KEGG: C09820",
            "MetaCyc: BENZOYLSUCCINYL-COA",
            "RiceCyc: BENZOYLSUCCINYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -463.14,
        "deltagerr": 2.12,
        "formula": "C32H39N7O20P3S",
        "id": "cpd06712",
        "inchikey": "SGNPJINSCKFITG-IHEBCORQSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 967.0,
        "name": "Benzoylsuccinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.17;1:31:0.92;1:32:5.94;1:46:0.83;1:59:3.89",
        "pkb": "1:38:-1.06;1:40:4.92;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Ketoxycyclohex-1-ene-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Ketoxycyclohex-1-ene-1-carboxyl-CoA; 6-Oxocyclohex-1-ene-1-carbonyl-CoA; 6-oxocyclohex-1-ene-1-carbonyl-CoA; 6-oxocyclohex-1-ene-1-carboxyl-CoA",
            "BiGG: 6occhcoa",
            "KEGG: C09821",
            "MetaCyc: 6-OXOCYCLOHEX-1-ENE-1-CARBONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -423.41,
        "deltagerr": 2.43,
        "formula": "C28H38N7O18P3S",
        "id": "cpd06713",
        "inchikey": "QFOMSXVUILWRSA-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.0,
        "name": "6-Ketoxycyclohex-1-ene-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexahydrobenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexane-1-carboxylate; Cyclohexanecarboxylic acid; Hexahydrobenzoic acid; cyclohexane-1-carboxylate",
            "KEGG: C09822",
            "MetaCyc: CPD-575"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 34.04,
        "deltagerr": 1.73,
        "formula": "C7H11O2",
        "id": "cpd06714",
        "inchikey": "NZNMSOFKMUBTKW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "Hexahydrobenzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.82",
        "pkb": "",
        "smiles": "O=C([O-])C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexane-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexane-1-carboxyl-CoA; cyclohexane-1-carbonyl-CoA; cyclohexane-1-carboxyl-CoA",
            "KEGG: C09823",
            "MetaCyc: CPD-577"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -352.13,
        "deltagerr": 2.66,
        "formula": "C28H42N7O17P3S",
        "id": "cpd06715",
        "inchikey": "QRSKGVRHSLILFG-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 874.0,
        "name": "Cyclohexane-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dihydroxycyclohexane-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dihydroxycyclohexane-1-carboxyl-CoA",
            "AlgaGEM: S_2_44_6_45_Dihydroxycyclohexane_45_1_45_carboxyl_45_CoA_c",
            "AraGEM: S_2_44_6_45_Dihydroxycyclohexane_45_1_45_carboxyl_45_CoA_c",
            "KEGG: C09824",
            "Maize_C4GEM: S_2_44_6_45_Dihydroxycyclohexane_45_1_45_carboxyl_45_CoA_c",
            "iRS1563: M_C09824_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -433.1,
        "deltagerr": 2.48,
        "formula": "C28H42N7O19P3S",
        "id": "cpd06716",
        "inchikey": "IDVOAQDDLQQSLO-CXCAYBSSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 906.0,
        "name": "2,6-Dihydroxycyclohexane-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA; 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; 6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA",
            "AlgaGEM: S_6_45_Oxo_45_2_45_hydroxycyclohexane_45_1_45_carboxyl_45_CoA_c",
            "AraGEM: S_6_45_Oxo_45_2_45_hydroxycyclohexane_45_1_45_carboxyl_45_CoA_c",
            "KEGG: C09825",
            "Maize_C4GEM: S_6_45_Oxo_45_2_45_hydroxycyclohexane_45_1_45_carboxyl_45_CoA_c",
            "MetaCyc: CPD-15900"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -457.5,
        "deltagerr": 2.68,
        "formula": "C28H40N7O19P3S",
        "id": "cpd06717",
        "inchikey": "XUJOIUADEGVEIA-SOAMHPODSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.0,
        "name": "6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.06",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(=O)CCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinobanksin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-pinobanksin; (2R,3R)-pinobanksin; 3,5,7-Trihydroxyflavanone; Pinobanksin",
            "AraCyc: CPD-6992",
            "BrachyCyc: CPD-6992",
            "CornCyc: CPD-6992",
            "KEGG: C09826",
            "MetaCyc: CPD-6992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.82,
        "deltagerr": 2.27,
        "formula": "C15H12O5",
        "id": "cpd06718",
        "inchikey": "SUYJZKRQHBQNCA-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Pinobanksin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.39;1:13:12.29;1:14:7.76",
        "pkb": "1:5:-4.97;1:8:-8.43;1:10:-5.08;1:13:-4.04;1:14:-6.39",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@H](c2ccccc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinocembrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-pinocembrin; 5,7-Dihydroxyflavanone; Pinocembrin",
            "AraCyc: CPD-6991",
            "BrachyCyc: CPD-6991",
            "ChlamyCyc: CPD-6991",
            "KEGG: C09827",
            "MetaCyc: CPD-6991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.7,
        "deltagerr": 2.26,
        "formula": "C15H12O4",
        "id": "cpd06719",
        "inchikey": "URFCJEUYXNAHFI-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Pinocembrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.92;1:10:9.51;1:13:7.87",
        "pkb": "1:5:-4.95;1:8:-7.89;1:10:-5.06;1:13:-6.38",
        "smiles": "O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinocembrin 7-rhamnosylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinocembrin 7-rhamnosylglucoside",
            "KEGG: C09828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.21,
        "deltagerr": 2.22,
        "formula": "C27H32O13",
        "id": "cpd06720",
        "inchikey": "UVPBNPUZWAOBQX-AFUJZTQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "Pinocembrin 7-rhamnosylglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.78;1:12:8.64;1:22:12.72;1:26:14.01;1:27:15.02;1:29:12.10;1:32:14.54;1:34:13.31",
        "pkb": "1:12:-5.11;1:22:-3.69;1:26:-3.65;1:27:-2.98;1:29:-3.95;1:32:-3.68;1:34:-3.61",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperaduncin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperaduncin B",
            "KEGG: C09829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.35,
        "deltagerr": 2.81,
        "formula": "C29H30O8",
        "id": "cpd06721",
        "inchikey": "KGNWKZGVYSTAOX-HOFKKMOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "Piperaduncin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.27;1:17:9.27;1:24:8.15;1:30:16.83",
        "pkb": "1:7:-5.23;1:9:-4.60;1:16:-3.12;1:17:-4.69;1:18:-7.92;1:24:-6.26;1:28:-6.84",
        "smiles": "COC(=O)c1ccc(O)c([C@H]2c3c(OC)cc(O)c(C(=O)CCc4ccccc4)c3O[C@@H]2C(C)(C)O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poncirin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isosakuranetin 7-O-neohesperidoside; Poncirin",
            "KEGG: C09830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.14,
        "deltagerr": 2.64,
        "formula": "C28H34O14",
        "id": "cpd06722",
        "inchikey": "NLAWPKPYBMEWIR-SKYQDXIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "Poncirin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.83;1:12:8.64;1:22:12.72;1:26:14.01;1:27:15.03;1:29:12.10;1:32:14.55;1:34:13.31",
        "pkb": "1:12:-5.11;1:22:-3.69;1:26:-3.65;1:27:-2.98;1:29:-3.95;1:32:-3.68;1:34:-3.61",
        "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Prenylhomoeriodictyol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Prenylhomoeriodictyol; Sigmoidin B 3'-methyl ether",
            "KEGG: C09831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.35,
        "deltagerr": 3.02,
        "formula": "C21H22O6",
        "id": "cpd06723",
        "inchikey": "UQFQODVSORPELA-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "5'-Prenylhomoeriodictyol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.10;1:10:9.31;1:13:7.86;1:22:9.93",
        "pkb": "1:5:-5.23;1:8:-7.89;1:10:-5.06;1:13:-6.38;1:21:-4.62;1:22:-5.15",
        "smiles": "COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Prenylnaringenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,4'-Trihydroxy-6-prenylflavanone; 6-Prenylnaringenin; 6-prenylnaringenin",
            "KEGG: C09832",
            "MetaCyc: CPD-7135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.21,
        "deltagerr": 2.86,
        "formula": "C20H20O5",
        "id": "cpd06724",
        "inchikey": "YHWNASRGLKJRJJ-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "6-Prenylnaringenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.10;1:9:16.16;1:14:7.67;1:25:9.71",
        "pkb": "1:5:-4.95;1:8:-5.11;1:10:-7.90;1:14:-6.43;1:25:-5.96",
        "smiles": "CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sakuranetin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)--5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one; (2S)-4',5-dihydroxy-7-methoxyflavanone; (2S)-5,4'-dihydroxy-7-methoxyflavan-4-one; (2S)-Sakuranetin; (2S)-sakuranetin; Naringenin 7-methyl ether; Sakuranetin",
            "KEGG: C09833",
            "MetaCyc: CPD-7079",
            "PlantCyc: CPD-7079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.12,
        "deltagerr": 2.4,
        "formula": "C16H14O5",
        "id": "cpd06725",
        "inchikey": "DJOJDHGQRNZXQQ-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Sakuranetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.95;1:10:8.62;1:21:9.54",
        "pkb": "1:5:-5.23;1:8:-7.93;1:10:-5.11;1:13:-4.60;1:21:-5.96",
        "smiles": "COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanggenon C",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanggenon C",
            "KEGG: C09834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -262.97,
        "deltagerr": 7.79,
        "formula": "C40H35O12",
        "id": "cpd06726",
        "inchikey": "XETHJOZXBVWLLM-QAHMVTMMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.0,
        "name": "Sanggenon C",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.61;1:20:10.72;1:24:10.03;1:25:7.89;1:34:8.93;1:50:8.53;1:51:9.27;1:52:7.26",
        "pkb": "1:17:-5.72;1:20:-4.91;1:24:-5.67;1:25:-6.63;1:34:-5.48;1:50:-5.16;1:51:-5.72;1:52:-6.46",
        "smiles": "CC(C)=CCC12Oc3cc([O-])c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanggenon D",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanggenon D",
            "KEGG: C09835"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -262.97,
        "deltagerr": 7.79,
        "formula": "C40H35O12",
        "id": "cpd06727",
        "inchikey": "XETHJOZXBVWLLM-ZGXWVFFRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.0,
        "name": "Sanggenon D",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.61;1:20:10.72;1:24:10.03;1:25:7.89;1:34:8.93;1:50:8.53;1:51:9.27;1:52:7.26",
        "pkb": "1:17:-5.72;1:20:-4.91;1:24:-5.67;1:25:-6.63;1:34:-5.48;1:50:-5.16;1:51:-5.72;1:52:-6.46",
        "smiles": "CC(C)=CCC12Oc3cc([O-])c([C@@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ascaridole",
        "abstract_compound": null,
        "aliases": [
            "Name: Ascaridole",
            "KEGG: C09836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O2",
        "id": "cpd06728",
        "inchikey": "MGYMHQJELJYRQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Ascaridole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-4.88;1:3:-7.37",
        "smiles": "CC(C)C12C=CC(C)(CC1)OO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2R,4S)-(-)-Bornyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2R,4S)-(-)-Bornyl acetate",
            "KEGG: C09837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.7,
        "deltagerr": 6.19,
        "formula": "C12H20O2",
        "id": "cpd06729",
        "inchikey": "KGEKLUUHTZCSIP-SQLBVSGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "(1S,2R,4S)-(-)-Bornyl acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-7.00",
        "smiles": "CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Car-3-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3-Carene; (-)-3-carene; (-)-delta-3-carene; Car-3-ene",
            "KEGG: C09839",
            "MetaCyc: CPD-8765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.02,
        "deltagerr": 2.52,
        "formula": "C10H16",
        "id": "cpd06730",
        "inchikey": "BQOFWKZOCNGFEC-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Car-3-ene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2[C@@H](C1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carvacrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Carvacrol",
            "KEGG: C09840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.34,
        "deltagerr": 0.9,
        "formula": "C10H14O",
        "id": "cpd06731",
        "inchikey": "RECUKUPTGUEGMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Carvacrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.42",
        "pkb": "1:10:-5.47",
        "smiles": "Cc1ccc(C(C)C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carvone oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Carvone oxide",
            "KEGG: C09841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.12,
        "deltagerr": 3.7,
        "formula": "C10H14O2",
        "id": "cpd06732",
        "inchikey": "YGMNGQDLUQECTO-SFGNSQDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Carvone oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.28;1:8:-8.18",
        "smiles": "C=C(C)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysanthemic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-trans-chrysanthemate; (1R)-trans-chrysanthemic acid; Chrysanthemic acid",
            "KEGG: C09842",
            "MetaCyc: CPD-13662",
            "PlantCyc: CPD-13662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.95,
        "deltagerr": 1.79,
        "formula": "C10H15O2",
        "id": "cpd06733",
        "inchikey": "XLOPRKKSAJMMEW-GVHYBUMESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Chrysanthemic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:4.92",
        "pkb": "",
        "smiles": "CC(C)=C[C@@H]1C(C(=O)[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysanthenone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Chrysanthenone; (-)-Chrysanthenone; Chrysanthenone",
            "KEGG: C09843; C11394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O",
        "id": "cpd06734",
        "inchikey": "IECBDTGWSQNQID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Chrysanthenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.43",
        "pkb": "1:8:-7.58",
        "smiles": "CC1=CCC2C(=O)C1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-Cineol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane; 1,8-Cineol; 1,8-Cineole; 1,8-cineole; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; Eucalyptol; cajeputol; cineole; eucalyptol",
            "AraCyc: CPD-4261",
            "CornCyc: CPD-4261",
            "KEGG: C09844",
            "MaizeCyc: CPD-4261",
            "MetaCyc: CPD-4261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O",
        "id": "cpd06735",
        "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "1,8-Cineol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-4.21",
        "smiles": "CC12CCC(CC1)C(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinerin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinerin I",
            "KEGG: C09845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.46,
        "deltagerr": 2.25,
        "formula": "C20H28O3",
        "id": "cpd06736",
        "inchikey": "FMTFEIJHMMQUJI-KTRRAFROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Cinerin I",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.47",
        "pkb": "1:9:-7.41;1:20:-5.95",
        "smiles": "C/C=C\\CC1=C(C)[C@@H](OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinerin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinerin II",
            "KEGG: C09846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.31,
        "deltagerr": 2.4,
        "formula": "C21H28O5",
        "id": "cpd06737",
        "inchikey": "SHCRDCOTRILILT-PEFOAVCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Cinerin II",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.47",
        "pkb": "1:10:-7.51;1:20:-5.90;1:25:-6.79",
        "smiles": "C/C=C\\CC1=C(C)[C@@H](OC(=O)C2C(/C=C(\\C)C(=O)OC)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neral",
        "abstract_compound": null,
        "aliases": [
            "Name: Neral; cis-Citral; cis-citral; neral; neroli aldehyde",
            "AraCyc: CPD-9762",
            "BrachyCyc: CPD-9762",
            "CornCyc: CPD-9762",
            "KEGG: C09847",
            "MetaCyc: CPD-9762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 171.76,
        "deltagerr": 1.14,
        "formula": "C10H16O",
        "id": "cpd06738",
        "inchikey": "WTEVQBCEXWBHNA-YFHOEESVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Neral",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.06",
        "smiles": "CC(C)=CCC/C(C)=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-(+)-Citronellal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-(+)-citronellal; (3R)-3,7-dimethyl-6-octenal; (R)-(+)-Citronellal; (R)-(+)-citronellal; (R)-3,7-dimethyloct-6-enal",
            "KEGG: C09848",
            "MetaCyc: CPD-12885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.75,
        "deltagerr": 0.89,
        "formula": "C10H18O",
        "id": "cpd06739",
        "inchikey": "NEHNMFOYXAPHSD-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(R)-(+)-Citronellal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.18",
        "pkb": "1:8:-6.95",
        "smiles": "CC(C)=CCC[C@@H](C)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Citronellol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-citronellol; (R)-(+)-Citronellol; (R)-(+)-beta-citronellol; (R)-(+)-citronellol; beta-Citronellol",
            "KEGG: C09849",
            "MetaCyc: CPD-12877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.12,
        "deltagerr": 0.85,
        "formula": "C10H20O",
        "id": "cpd06740",
        "inchikey": "QMVPMAAFGQKVCJ-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "beta-Citronellol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.11",
        "pkb": "1:8:-1.88",
        "smiles": "CC(C)=CCC[C@@H](C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acrifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Acrifoline",
            "KEGG: C09850"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24NO2",
        "id": "cpd06741",
        "inchikey": "NKDOONPOQHRNLY-DVAKLYJDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Acrifoline",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.42;1:14:14.55",
        "pkb": "1:4:8.81;1:14:-2.87;1:19:-7.69",
        "smiles": "C[C@@H]1C[C@]23C4=CCC[NH+]2CCC[C@@H]3[C@H](O)C[C@@H]4C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Annofoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (15R)-5beta-Hydroxy-15-methyllycopodan-8-one; Annofoline",
            "KEGG: C09851"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26NO2",
        "id": "cpd06742",
        "inchikey": "KYIYXWHVYGBAKF-NVWMEEMDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Annofoline",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.94;1:14:14.87",
        "pkb": "1:4:9.87;1:14:-2.86;1:19:-7.61",
        "smiles": "C[C@@H]1C[C@@]23[C@@H]4CCC[N@@H+]2CCC[C@@H]3[C@H](C[C@H]4O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Annotine",
        "abstract_compound": null,
        "aliases": [
            "Name: Annotine",
            "KEGG: C09852"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
        "id": "cpd06743",
        "inchikey": "AAZRLGLWPJJDGC-KPYWPBPJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Annotine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.41",
        "pkb": "1:5:8.67;1:8:-3.50;1:20:-7.20",
        "smiles": "CC12C[C@@]34[C@@H]5CCC[NH+]3CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxymint lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxymint lactone",
            "KEGG: C09853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.48,
        "deltagerr": 1.67,
        "formula": "C10H14O4",
        "id": "cpd06744",
        "inchikey": "DIOYTQUSBRSEBD-KHQFGBGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "1,2-Dihydroxymint lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:12.23;1:8:12.75;1:13:15.08",
        "pkb": "1:8:-3.68;1:13:-3.25;1:14:-6.89",
        "smiles": "CC1=C2CC[C@@](C)(O)[C@@H](O)[C@@H]2OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diosphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diosphenol",
            "KEGG: C09854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.31,
        "deltagerr": 1.8,
        "formula": "C10H16O2",
        "id": "cpd06745",
        "inchikey": "QSIMLPCPCXVYDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Diosphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.58",
        "pkb": "1:6:-6.26;1:11:-3.54",
        "smiles": "CC1=C(O)C(=O)C(C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Annotinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Annotinine",
            "KEGG: C09855"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
        "id": "cpd06746",
        "inchikey": "MVITYUVPZPGMRM-RLFDSYHXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Annotinine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:8.35;1:10:-6.71;1:20:-7.36",
        "smiles": "CC1C[C@@]23[C@@H]4CCC[NH+]2C[C@H]2O[C@H]2[C@@]13[C@@H]1C[C@H]4OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carolinianine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carolinianine",
            "KEGG: C09856"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24N2O2",
        "id": "cpd06747",
        "inchikey": "YRHGJVCKHYJQQO-JARUQAPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Carolinianine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.53",
        "pkb": "1:1:6.57;1:15:-3.00;1:18:-1.56",
        "smiles": "CC1=C[C@@H]2[C@H](O)CC[C@@H]3N4C(=O)CCC[C@H]4C[C@@H](C1)N32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evodone",
        "abstract_compound": null,
        "aliases": [
            "Name: Evodone",
            "KEGG: C09858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.74,
        "deltagerr": 2.19,
        "formula": "C10H12O2",
        "id": "cpd06748",
        "inchikey": "SMUXTLISYBPIAU-ZCFIWIBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Evodone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:16.42",
        "pkb": "1:4:-2.93;1:10:-7.95",
        "smiles": "Cc1coc2c1C(=O)C[C@@H](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenchone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Fenchone; (1R,4S)-(+)-fenchone; (1R,4S)-(-)-Fenchone; (1S,4R)-(+)-Fenchone; Fenchone",
            "KEGG: C09859; C11387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd06749",
        "inchikey": "LHXDLQBQYFFVNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Fenchone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-7.59",
        "smiles": "CC12CCC(C1)C(C)(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cernuine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cernuine",
            "KEGG: C09860"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H27N2O",
        "id": "cpd06750",
        "inchikey": "IWSJXTCXZSUCNS-BTFPBAQTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Cernuine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:8.06;1:17:-1.56",
        "smiles": "C[C@H]1C[C@@H]2CCC[C@H]3N4C(=O)CCC[C@H]4C[C@@H](C1)[NH+]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Geranyl acetate; geraniol acetate; geranyl acetate; geranyl acetate, cis-; neryl acetate",
            "AraCyc: CPD-9758",
            "CornCyc: CPD-9758",
            "KEGG: C09861",
            "MetaCyc: CPD-9758",
            "PlantCyc: CPD-9758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 167.19,
        "deltagerr": 1.26,
        "formula": "C12H20O2",
        "id": "cpd06751",
        "inchikey": "HIGQPQRQIQDZMP-DHZHZOJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Geranyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.00",
        "smiles": "CC(=O)OC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fawcettidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fawcettidine",
            "KEGG: C09862"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24NO",
        "id": "cpd06752",
        "inchikey": "ANHVSCXCALAIQN-IATRGZMQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Fawcettidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:9.34;1:16:-7.48",
        "smiles": "C[C@H]1C=C2[NH+]3CCC[C@@H]4C(=O)C[C@H](C1)[C@]24CCC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linalyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Linalyl acetate",
            "KEGG: C09863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.52,
        "deltagerr": 1.47,
        "formula": "C12H20O2",
        "id": "cpd06753",
        "inchikey": "UWKAYLJWKGQEPM-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Linalyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.02",
        "smiles": "C=C[C@@](C)(CCC=C(C)C)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fawcettimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fawcettimine",
            "KEGG: C09864"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26NO2",
        "id": "cpd06754",
        "inchikey": "ZLMYGBDFISIGLH-WALBABNVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Fawcettimine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.81",
        "pkb": "1:6:8.64;1:16:-7.49;1:19:-3.76",
        "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[NH+]4CCC[C@]23[C@@]4(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flabellidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Flabellidine",
            "KEGG: C09865"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29N2O",
        "id": "cpd06755",
        "inchikey": "RBQBCMDKPKIDLR-MJXUCMMTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Flabellidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:10.01;1:20:-4.35",
        "smiles": "CC(=O)N1CCCC2=C1C[C@@H]1C[C@@H](C)C[C@]23[NH2+]CCC[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Huperzine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Huperzine B",
            "KEGG: C09866"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N2O",
        "id": "cpd06756",
        "inchikey": "YYWGABLTRMRUIT-HWWQOWPSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Huperzine B",
        "notes": [
            "GC"
        ],
        "pka": "1:13:11.22",
        "pkb": "1:5:9.77;1:19:-3.16",
        "smiles": "CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)[NH2+]CCC[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inundatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Inundatine",
            "KEGG: C09867"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24NO2",
        "id": "cpd06757",
        "inchikey": "BWBRKWAEVBWZTL-NMJBVOQTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Inundatine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.85",
        "pkb": "1:4:9.56;1:14:-8.21;1:19:-2.86",
        "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@]34C[C@@H](O)C[NH+]5CC3C[C@H]2[C@@]54C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Menthofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: Menthofuran",
            "KEGG: C09868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.09,
        "deltagerr": 2.23,
        "formula": "C10H14O",
        "id": "cpd06758",
        "inchikey": "YGWKXXYGDYYFJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Menthofuran",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-2.63",
        "smiles": "Cc1coc2c1CCC(C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lucidine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Lucidine B; Serratanine",
            "KEGG: C09869"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H51N3O",
        "id": "cpd06759",
        "inchikey": "ZGALAVFQYJOLRQ-NTFZZEKZSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Lucidine B",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:7.06;1:32:-0.75;1:33:9.40",
        "smiles": "CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CCC4C(=[NH+]3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[NH+]5C)C[C@H](C)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Menthyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Menthyl acetate; Menthyl acetate; l-Menthyl acetate; l-menthyl acetate",
            "KEGG: C09870",
            "MetaCyc: CPD-5761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.08,
        "deltagerr": 1.87,
        "formula": "C12H22O2",
        "id": "cpd06760",
        "inchikey": "XHXUANMFYXWVNG-ADEWGFFLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Menthyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.00",
        "smiles": "CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nerol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3,7-dimethylocta-2,6-dien-1-ol; (Z)-3,7-Dimethylocta-2,6-dien-1-ol; (Z)-3,7-dimethylocta-2,6-dien-1-ol; Nerol; cis-geraniol; nerol; neryl alcohol",
            "KEGG: C09871",
            "MetaCyc: CPD-7978",
            "PlantCyc: CPD-7978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.41,
        "deltagerr": 1.02,
        "formula": "C10H18O",
        "id": "cpd06761",
        "inchikey": "GLZPCOQZEFWAFX-YFHOEESVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Nerol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.33",
        "pkb": "1:11:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luciduline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Luciduline; Luciduline",
            "KEGG: C09872"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22NO",
        "id": "cpd06762",
        "inchikey": "PISGDLOMGNKHKP-ROHXPCBUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Luciduline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:9.71;1:15:-8.06",
        "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)[NH+](C)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Ocimene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-beta-Ocimene; (E)-beta-ocimene; beta-Ocimene; trans-beta-ocimene",
            "AraCyc: CPD-4889",
            "CornCyc: CPD-4889",
            "KEGG: C09873",
            "MaizeCyc: CPD-4889",
            "MetaCyc: CPD-4889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 219.14,
        "deltagerr": 1.14,
        "formula": "C10H16",
        "id": "cpd06763",
        "inchikey": "IHPKGUQCSIINRJ-CSKARUKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "beta-Ocimene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C(C)=C/CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycocernuine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycocernuine",
            "KEGG: C09874"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H27N2O2",
        "id": "cpd06764",
        "inchikey": "IPJWEZOVCXECOG-RBTXIFOQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Lycocernuine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.59",
        "pkb": "1:1:7.63;1:15:-2.98;1:18:-1.56",
        "smiles": "C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3CC[C@@H](O)[C@@H](C1)[NH+]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-(-)-alpha-Phellandrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-phellandrene; (R)-(-)-alpha-Phellandrene; CPD-12226; alpha-phellandrene",
            "KEGG: C09875",
            "MetaCyc: CPD-12226; CPD-18811",
            "PlantCyc: CPD-12226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 182.0,
        "deltagerr": 1.8,
        "formula": "C10H16",
        "id": "cpd06765",
        "inchikey": "OGLDWXZKYODSOB-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(R)-(-)-alpha-Phellandrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H](C(C)C)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycodine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycodine",
            "KEGG: C09876"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H23N2",
        "id": "cpd06766",
        "inchikey": "JJPMUZRSJKMFRK-OQMKEHIESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Lycodine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:9.42;1:15:3.66",
        "smiles": "C[C@@H]1C[C@H]2Cc3ncccc3[C@]3(C1)[NH2+]CCC[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-Phellandrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-Phellandrene; (+)-beta-phellandrene",
            "KEGG: C09877",
            "MetaCyc: CPD-8769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.73,
        "deltagerr": 2.51,
        "formula": "C10H16",
        "id": "cpd06767",
        "inchikey": "LFJQCDVYDGGFCH-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-beta-Phellandrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C=C[C@H](C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycofawcine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycofawcine",
            "KEGG: C09878"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30NO4",
        "id": "cpd06768",
        "inchikey": "ZHMNKOPAHVBXQW-HCXPVWKYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Lycofawcine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.69;1:23:14.76",
        "pkb": "1:4:10.00;1:8:-3.35;1:21:-7.04;1:23:-2.97",
        "smiles": "CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@@H](C)C[C@@]34[C@@H]1CCC[NH+]3CCC[C@]24O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycoflexine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycoflexine",
            "KEGG: C09879"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26NO2",
        "id": "cpd06769",
        "inchikey": "SJIMDGIDDDGXLI-OSRSDYAFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Lycoflexine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.80",
        "pkb": "1:10:-8.28;1:11:8.60;1:15:-7.46",
        "smiles": "C[C@H]1CC(=O)[C@]23CCC[N@@H+]4CCC[C@]2(C4)C(=O)C[C@@H]3C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lyconnotine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lyconnotine",
            "KEGG: C09881"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26NO3",
        "id": "cpd06771",
        "inchikey": "YHPKLMGYAYSJRU-UYPCIZBGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Lyconnotine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.82",
        "pkb": "1:4:7.83;1:16:-2.88;1:21:-7.09",
        "smiles": "COC(=O)C(C)C[C@@]12C3=CC[C@@H](O)[C@H]1CCC[NH+]2CC=C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycopodine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycopodine",
            "KEGG: C09883"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26NO",
        "id": "cpd06773",
        "inchikey": "BCZFSDNVXODRAJ-JTTNIQEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Lycopodine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:10.25;1:14:-8.06",
        "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[NH+]4CCC[C@H]2[C@]34C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinocarvone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinocarvone",
            "AlgaGEM: S_Pinocarvone_c",
            "AraGEM: S_Pinocarvone_c",
            "KEGG: C09884",
            "Maize_C4GEM: S_Pinocarvone_c",
            "iRS1563: M_C09884_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O",
        "id": "cpd06774",
        "inchikey": "TZDMGBLPGZXHJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Pinocarvone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.99",
        "smiles": "C=C1C(=O)CC2CC1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "d-Piperitone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Piperitone; d-Piperitone",
            "KEGG: C09885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 135.09,
        "deltagerr": 1.51,
        "formula": "C10H16O",
        "id": "cpd06775",
        "inchikey": "YSTPAHQEHQSRJD-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "d-Piperitone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.40",
        "pkb": "1:6:-4.56",
        "smiles": "CC1=CC(=O)[C@H](C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magellanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Magellanine",
            "KEGG: C09886"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26NO2",
        "id": "cpd06776",
        "inchikey": "ADRPSBGLUHNVOU-INSRFAMQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Magellanine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.48;1:14:14.90",
        "pkb": "1:12:-4.66;1:14:-2.84;1:19:9.11",
        "smiles": "CC1=CC(=O)[C@]23C[C@@H]4C[NH+](C)CC[C@@H]4[C@H]2[C@@H](O)C[C@@H]3C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piquerol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Piquerol A",
            "KEGG: C09887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.29,
        "deltagerr": 1.69,
        "formula": "C10H14O2",
        "id": "cpd06777",
        "inchikey": "NEMBFIOCFSUBLI-AEJSXWLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Piquerol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.67;1:12:14.02",
        "pkb": "1:8:-3.04;1:12:-3.13",
        "smiles": "C=C(C)[C@H]1C(=C)[C@@H](O)C=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Megastachine",
        "abstract_compound": null,
        "aliases": [
            "Name: Megastachine",
            "KEGG: C09888"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30NO3",
        "id": "cpd06778",
        "inchikey": "PONWUQDRLFXKSM-GSNPUYSQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Megastachine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.00",
        "pkb": "1:10:9.97;1:22:-7.12;1:24:-2.80",
        "smiles": "C[C@H]1C=C2[NH+]3CCC[C@@H]4[C@@H]5[C@@H](OC(=O)[C@H]5[C@@H](C)O)[C@H](C1)[C@]24CCC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Obscurine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Obscurine",
            "KEGG: C09889"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N2O",
        "id": "cpd06779",
        "inchikey": "HXJHQEWSHQXRPH-IPJQOSJUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "alpha-Obscurine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.11",
        "pkb": "1:5:10.02;1:19:-5.20",
        "smiles": "C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@@H]2CCC[NH+]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Obscurine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Obscurine",
            "KEGG: C09890"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H25N2O",
        "id": "cpd06780",
        "inchikey": "SIQKNJDHWYZFFT-IPJQOSJUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "beta-Obscurine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.25",
        "pkb": "1:5:10.05;1:19:-3.15",
        "smiles": "C[C@@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[NH+]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serratanine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxolucidine B; Serratanine B",
            "KEGG: C09891"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50N3O2",
        "id": "cpd06781",
        "inchikey": "QRIZONDFXOOWTA-MREYPERPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "Serratanine B",
        "notes": [
            "GC"
        ],
        "pka": "1:33:13.44",
        "pkb": "1:13:6.04;1:32:-0.75;1:33:-3.48;1:34:10.54",
        "smiles": "CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@@]4(O)C(=N3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[NH+]5C)C[C@H](C)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phlegmarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phlegmarine",
            "KEGG: C09892"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 58.67,
        "deltagerr": 2.99,
        "formula": "C16H32N2",
        "id": "cpd06782",
        "inchikey": "HLJWSLBSLJLQBA-LYYZXLFJSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Phlegmarine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:10.94;1:13:10.33",
        "smiles": "C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@H]2CCC[NH2+][C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pulegone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Pulegone; (+)-pulegone; Pulegone",
            "AraCyc: CPD-4942",
            "CornCyc: CPD-4942",
            "KEGG: C09893",
            "MetaCyc: CPD-4942",
            "PlantCyc: CPD-4942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.15,
        "deltagerr": 1.59,
        "formula": "C10H16O",
        "id": "cpd06783",
        "inchikey": "NZGWDASTMWDZIW-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Pulegone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.43",
        "smiles": "CC(C)=C1CC[C@@H](C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrethrin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrethrin II",
            "KEGG: C09894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.81,
        "deltagerr": 2.51,
        "formula": "C22H28O5",
        "id": "cpd06784",
        "inchikey": "VJFUPGQZSXIULQ-OGZFUPHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Pyrethrin II",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.47",
        "pkb": "1:10:-7.51;1:20:-5.90;1:25:-6.79",
        "smiles": "C=C/C=C\\CC1=C(C)[C@@H](OC(=O)C2C(/C=C(\\C)C(=O)OC)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sauroxine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sauroxine",
            "KEGG: C09895"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N2O",
        "id": "cpd06785",
        "inchikey": "HXJHQEWSHQXRPH-ZOPJHEKZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Sauroxine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.11",
        "pkb": "1:5:10.02;1:19:-5.20",
        "smiles": "C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@H]2CCC[NH+]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rotundifolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Lippione; Rotundifolone",
            "KEGG: C09896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.93,
        "deltagerr": 4.27,
        "formula": "C10H14O2",
        "id": "cpd06786",
        "inchikey": "AKASWINDKIEEBO-ZJUUUORDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Rotundifolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.24;1:8:-5.34",
        "smiles": "CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selagine",
        "abstract_compound": null,
        "aliases": [
            "Name: Selagine",
            "KEGG: C09897"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N2O",
        "id": "cpd06787",
        "inchikey": "APLHEOBEIBHCHW-SEQYCRGISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Selagine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:11.69",
        "pkb": "1:5:8.57;1:17:-3.07",
        "smiles": "C/C=C1/[C@H]2CC(C)=C[C@]1([NH3+])c1ccc(=O)[nH]c1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Terpinene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Terpinene; alpha-terpinene",
            "KEGG: C09898",
            "MetaCyc: CPD-8735",
            "PlantCyc: CPD-8735"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 175.86,
        "deltagerr": 1.63,
        "formula": "C10H16",
        "id": "cpd06788",
        "inchikey": "YHQGMYUVUMAZJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "alpha-Terpinene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC=C(C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serratanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Serratanidine",
            "KEGG: C09899"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26NO4",
        "id": "cpd06789",
        "inchikey": "YCOAYVRPLHVBDP-YSHXYTTRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Serratanidine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.22;1:12:14.47;1:19:13.51;1:21:15.19",
        "pkb": "1:6:8.35;1:12:-3.01;1:16:-8.21;1:19:-3.34;1:21:-3.25",
        "smiles": "C[C@@]1(O)C[C@H](O)[C@]23CCC[NH+]4CCC[C@@]42C(=O)C[C@@H]3[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Terpinene",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Terpinene; gamma-terpinene",
            "KEGG: C09900",
            "MetaCyc: CPD-8736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 175.86,
        "deltagerr": 1.63,
        "formula": "C10H16",
        "id": "cpd06790",
        "inchikey": "YKFLAYDHMOASIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "gamma-Terpinene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC(C(C)C)=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serratine",
        "abstract_compound": null,
        "aliases": [
            "Name: Serratine",
            "KEGG: C09901"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26NO3",
        "id": "cpd06791",
        "inchikey": "SWDKDXWGADMDSP-CHUNWDLHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Serratine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.70;1:16:14.39;1:20:15.20",
        "pkb": "1:3:8.78;1:12:-8.21;1:16:-3.00;1:20:-2.81",
        "smiles": "C[C@@]1(O)C[C@H](O)[C@]23CCC[NH+]4CCC[C@@]42C(=O)C[C@@H]3C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-(+)-alpha-Terpineol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(4R)-alpha-terpineol; (+)-alpha-Terpineol; (+)-alpha-terpineol; (R)-(+)-alpha-Terpineol; (R)-alpha-terpineol",
            "KEGG: C09902",
            "MetaCyc: CPD-14023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.79,
        "deltagerr": 1.01,
        "formula": "C10H18O",
        "id": "cpd06792",
        "inchikey": "WUOACPNHFRMFPN-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(R)-(+)-alpha-Terpineol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.40",
        "pkb": "1:5:-0.87",
        "smiles": "CC1=CC[C@H](C(C)(C)O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spirolucidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Spirolucidine",
            "KEGG: C09903"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50N3O2",
        "id": "cpd06793",
        "inchikey": "DOAGKNAZGHOTJU-PALKDTOHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "Spirolucidine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.94",
        "pkb": "1:1:6.13;1:6:-8.02;1:7:9.59;1:24:-0.79",
        "smiles": "CC(=O)N1CCC[C@H]2[C@@H]1C[C@@H](C)C[C@@H]2C[C@H]1CCC(=O)[C@@]2(C[C@@H]3C[C@@H](C)C[C@H]4[C@@H]3C[C@@H]2C[NH+]4C)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hinokitiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Isopropyltropolone; Hinokitiol; beta-Thujaplicin",
            "KEGG: C09904"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.43,
        "deltagerr": 1.05,
        "formula": "C10H12O2",
        "id": "cpd06794",
        "inchikey": "FUWUEFKEXZQKKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Hinokitiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:11.35",
        "pkb": "1:8:-5.24;1:12:-2.76",
        "smiles": "CC(C)c1cccc(=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Thujaplicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Isopropyltropolone; gamma-Thujaplicin",
            "KEGG: C09905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.43,
        "deltagerr": 1.05,
        "formula": "C10H12O2",
        "id": "cpd06795",
        "inchikey": "WKEWHSLZDDZONF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "gamma-Thujaplicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:11.43",
        "pkb": "1:11:-5.24;1:12:-2.73",
        "smiles": "CC(C)c1ccc(O)c(=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thujone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3-Isothujone; (-)-3-Thujanone; Thujone",
            "KEGG: C09906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.66,
        "deltagerr": 3.57,
        "formula": "C10H16O",
        "id": "cpd06796",
        "inchikey": "USMNOWBWPHYOEA-MRTMQBJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Thujone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.42",
        "smiles": "CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acanthicifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Acanthicifoline",
            "KEGG: C09907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.65,
        "deltagerr": 1.6,
        "formula": "C10H12N2O2",
        "id": "cpd06797",
        "inchikey": "JSJALGZAHYXCKU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Acanthicifoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.32",
        "pkb": "1:8:-7.73;1:12:4.40;1:14:-2.79",
        "smiles": "COc1cncc2c1CC(=O)NC2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thymol",
        "abstract_compound": null,
        "aliases": [
            "Name: Thymol",
            "KEGG: C09908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.34,
        "deltagerr": 0.9,
        "formula": "C10H14O",
        "id": "cpd06798",
        "inchikey": "MGSRCZKZVOBKFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Thymol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.59",
        "pkb": "1:6:-5.23",
        "smiles": "Cc1ccc(C(C)C)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thymyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Thymyl acetate",
            "KEGG: C09909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.73,
        "deltagerr": 1.16,
        "formula": "C12H16O2",
        "id": "cpd06799",
        "inchikey": "WFMIUXMJJBBOGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Thymyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.14",
        "smiles": "CC(=O)Oc1cc(C)ccc1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Actinidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Actinidine; Actinidine",
            "KEGG: C09910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.32,
        "deltagerr": 1.97,
        "formula": "C10H13N",
        "id": "cpd06800",
        "inchikey": "ZHQQRIUYLMXDPP-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Actinidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:6.58",
        "smiles": "Cc1cncc2c1CC[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Umbellulone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Umbellulone; Umbellulone",
            "KEGG: C09911"
        ],
        "charge": 0,
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        "deltagerr": 3.57,
        "formula": "C10H14O",
        "id": "cpd06801",
        "inchikey": "LTTVJAQLCIHAFV-WCBMZHEXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Umbellulone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:17.50",
        "pkb": "1:8:-4.87",
        "smiles": "CC1=CC(=O)[C@@]2(C(C)C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arenaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Arenaine",
            "KEGG: C09912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 178.64,
        "deltagerr": 3.23,
        "formula": "C11H17N3O",
        "id": "cpd06802",
        "inchikey": "JICZMZVYTMAXGX-KHSUWTBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Arenaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.32",
        "pkb": "1:1:-1.32;1:11:5.84",
        "smiles": "C=CC1(C)CC[C@H]2[C@H](C)C(=O)NC(=N)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Verbenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Verbenone",
            "KEGG: C09913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O",
        "id": "cpd06803",
        "inchikey": "DCSCXTJOXBUFGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Verbenone",
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            "GC",
            "EQ"
        ],
        "pka": "1:2:18.42",
        "pkb": "1:11:-4.73",
        "smiles": "CC1=CC(=O)C2CC1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bakankoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Bakankoside",
            "KEGG: C09914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -212.88,
        "deltagerr": 2.9,
        "formula": "C16H23NO8",
        "id": "cpd06804",
        "inchikey": "CYRRHDGXDUVPMO-ZASXJUAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 357.0,
        "name": "Bakankoside",
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            "GC",
            "EQ"
        ],
        "pka": "1:8:14.55;1:22:13.13;1:23:12.20;1:24:13.90;1:25:15.12",
        "pkb": "1:11:-0.31;1:14:-5.04;1:16:-4.16;1:22:-3.68;1:23:-3.95;1:24:-3.65;1:25:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)NCC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Boschniakine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-6,7-Dihydro-7-methyl-5H-2-pyrindine-4-carbaldehyde; Boschniakine",
            "KEGG: C09915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.73,
        "deltagerr": 1.94,
        "formula": "C10H11NO",
        "id": "cpd06805",
        "inchikey": "OPRAONAUWNNOOV-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 161.0,
        "name": "Boschniakine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:5.06;1:12:-8.78",
        "smiles": "C[C@@H]1CCc2c(C=O)cncc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acrovestone",
        "abstract_compound": null,
        "aliases": [
            "Name: Acrovestone",
            "KEGG: C09916"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 149.86,
        "deltagerr": 6.32,
        "formula": "C32H40O8",
        "id": "cpd06806",
        "inchikey": "KLFWXYAHGSXKAW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Acrovestone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.27;1:13:9.05;1:17:12.00;1:19:17.43;1:29:7.79;1:35:16.51;1:37:5.81",
        "pkb": "1:11:-6.55;1:13:-4.78;1:17:-5.03;1:29:-4.84;1:33:-4.90;1:37:-6.60",
        "smiles": "COc1c(CC=C(C)C)c([O-])c(C(CC(C)C)c2c([O-])c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arnebinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Arnebinol",
            "KEGG: C09917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20O2",
        "id": "cpd06807",
        "inchikey": "BSXTWYDVYNXVHH-YKNDAMCPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Arnebinol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.71",
        "pkb": "1:7:-5.94;1:10:-4.85",
        "smiles": "C/C1=C\\Cc2cc(ccc2O)OC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aucuparin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-dimethoxy-4-phenylphenol; 3,5-Dimethoxy-(1,1'-biphenyl)-4-ol; 3,5-dimethoxy-(1,1'-biphenyl)-4-ol; Aucuparin; aucuparin",
            "KEGG: C09918",
            "MetaCyc: CPD-14666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.87,
        "deltagerr": 2.03,
        "formula": "C14H14O3",
        "id": "cpd06808",
        "inchikey": "KCKBEANTNJGRCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 230.0,
        "name": "Aucuparin",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.31",
        "pkb": "1:12:-4.61;1:13:-5.23;1:15:-5.43",
        "smiles": "COc1cc(-c2ccccc2)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bergenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bergenin",
            "KEGG: C09919"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.7,
        "formula": "C14H16O9",
        "id": "cpd06809",
        "inchikey": "YWJXCIXBAKGUKZ-HJJNZUOJSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Bergenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.62;1:18:12.74;1:20:10.09;1:22:14.05;1:23:14.82",
        "pkb": "1:6:-4.18;1:10:-4.96;1:14:-6.98;1:16:-5.05;1:18:-3.66;1:20:-4.86;1:22:-3.65;1:23:-2.98",
        "smiles": "COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brazilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Brazilin",
            "KEGG: C09920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.95,
        "deltagerr": 4.29,
        "formula": "C16H14O5",
        "id": "cpd06810",
        "inchikey": "UWHUTZOCTZJUKC-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Brazilin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.64;1:18:12.71;1:20:9.77;1:21:9.15",
        "pkb": "1:9:-3.49;1:14:-4.88;1:18:-6.27;1:20:-6.29;1:21:-5.70",
        "smiles": "Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Butylidene-7-hydroxyphthalide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Butylidene-7-hydroxyphthalide",
            "KEGG: C09921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.38,
        "deltagerr": 1.92,
        "formula": "C12H12O3",
        "id": "cpd06811",
        "inchikey": "XLFDJKJEYMKLJX-YFHOEESVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "3-Butylidene-7-hydroxyphthalide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.37",
        "pkb": "1:9:-7.15;1:11:-4.32",
        "smiles": "CCC/C=C1\\OC(=O)c2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleomiscosin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleomiscosin A",
            "KEGG: C09922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.45,
        "deltagerr": 3.63,
        "formula": "C20H18O8",
        "id": "cpd06812",
        "inchikey": "OCBGWPJNUZMLCA-NVXWUHKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Cleomiscosin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.56;1:27:9.91",
        "pkb": "1:4:-5.72;1:6:-5.23;1:11:-4.83;1:19:-7.04;1:20:-2.99;1:26:-4.36;1:27:-5.10",
        "smiles": "COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyperine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyperine",
            "KEGG: C09923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.25,
        "deltagerr": 2.26,
        "formula": "C15H16O4",
        "id": "cpd06813",
        "inchikey": "KXXZLMLLYMPYJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Cyperine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.45;1:19:9.31",
        "pkb": "1:4:-3.69;1:8:-6.09;1:13:-4.87;1:19:-6.02",
        "smiles": "COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daphneticin",
        "abstract_compound": null,
        "aliases": [
            "Name: Daphneticin",
            "KEGG: C09924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.45,
        "deltagerr": 3.63,
        "formula": "C20H18O8",
        "id": "cpd06814",
        "inchikey": "QLFQDIADUIVNRF-CRAIPNDOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Daphneticin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.56;1:26:9.30",
        "pkb": "1:4:-5.18;1:7:-4.80;1:16:-7.02;1:18:-2.99;1:24:-4.35;1:25:-5.64;1:26:-5.43",
        "smiles": "COc1cc([C@H]2Oc3ccc4ccc(=O)oc4c3O[C@@H]2CO)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Dehydrokawain",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dehydrokawain",
            "KEGG: C09925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.34,
        "deltagerr": 2.03,
        "formula": "C14H12O3",
        "id": "cpd06815",
        "inchikey": "DKKJNZYHGRUXBS-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "5,6-Dehydrokawain",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.83;1:10:-7.31",
        "smiles": "COc1cc(/C=C/c2ccccc2)oc(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydromethysticin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydromethysticin",
            "KEGG: C09926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.09,
        "deltagerr": 1.67,
        "formula": "C15H16O5",
        "id": "cpd06816",
        "inchikey": "RSIWXFIBHXYNFM-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Dihydromethysticin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.67;1:6:-5.01;1:18:-4.46;1:19:-7.27",
        "smiles": "COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Euglobal-Ia1",
        "abstract_compound": null,
        "aliases": [
            "Name: Euglobal-Ia1",
            "KEGG: C09927"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -111.44,
        "deltagerr": 3.98,
        "formula": "C23H29O5",
        "id": "cpd06817",
        "inchikey": "GCAXPYWXIWWHHT-OPNYMYKSSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Euglobal-Ia1",
        "notes": [
            "GC",
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        ],
        "pka": "1:10:6.88;1:18:8.38",
        "pkb": "1:5:-4.97;1:10:-6.65;1:18:-5.43;1:19:-7.81;1:21:-7.19",
        "smiles": "CC(C)C[C@H]1c2c([O-])c(C=O)c(O)c(C=O)c2O[C@]2(C)C=CC(C(C)C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flossonol",
        "abstract_compound": null,
        "aliases": [
            "Name: Flossonol",
            "KEGG: C09928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.09,
        "deltagerr": 2.24,
        "formula": "C13H16O3",
        "id": "cpd06818",
        "inchikey": "UCEGSXPHVOXHBN-KCJUWKMLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Flossonol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.65;1:12:14.21",
        "pkb": "1:9:-7.55;1:12:-3.14;1:15:-4.84",
        "smiles": "COc1cc2c(cc1C)C(=O)[C@H](C)C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Garcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Garcinol",
            "KEGG: C09929"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H49O6",
        "id": "cpd06819",
        "inchikey": "QDKLRKZQSOQWJQ-SMDXAGPFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.0,
        "name": "Garcinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:12.12;1:31:8.02;1:42:3.85",
        "pkb": "1:24:-8.22;1:30:-6.33;1:31:-7.67;1:36:-7.58;1:42:-7.67",
        "smiles": "C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1[O-])C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Goniothalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Altholactone; Goniothalenol",
            "KEGG: C09930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.25,
        "deltagerr": 2.25,
        "formula": "C13H12O4",
        "id": "cpd06820",
        "inchikey": "ZKIRVBNLJKGIEM-WKSBVSIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Goniothalenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.99",
        "pkb": "1:3:-4.26;1:5:-3.68;1:11:-6.87",
        "smiles": "O=C1C=C[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haematoxylin",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. 75290; Haematoxylin; Natural Black 1",
            "KEGG: C09931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.43,
        "deltagerr": 4.36,
        "formula": "C16H14O6",
        "id": "cpd06821",
        "inchikey": "WZUVPPKBWHMQCE-XJKSGUPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Haematoxylin",
        "notes": [
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        ],
        "pka": "1:11:13.75;1:18:12.55;1:20:13.12;1:21:9.17;1:22:9.80",
        "pkb": "1:11:-3.49;1:14:-4.94;1:18:-6.27;1:20:-5.42;1:21:-6.29;1:22:-6.03",
        "smiles": "Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haemocorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Haemocorin",
            "KEGG: C09932"
        ],
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        "name": "Haemocorin",
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        "abbreviation": "Cantleyine",
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            "KEGG: C09933"
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        "formula": "C11H13NO3",
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        "smiles": "COC(=O)c1cncc2c1C[C@H](O)[C@@H]2C",
        "source": "Primary Database"
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        "abbreviation": "Cassinine",
        "abstract_compound": null,
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        "name": "Cassinine",
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    {
        "abbreviation": "Catheduline E2",
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        "aliases": [
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            "KEGG: C09935"
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        "deltagerr": 10000000.0,
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        "name": "Catheduline E2",
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        "source": "Primary Database"
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        "abbreviation": "Heritonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Heritonin",
            "KEGG: C09936"
        ],
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        "deltagerr": 2.19,
        "formula": "C16H18O3",
        "id": "cpd06826",
        "inchikey": "CEVWVTGBJBHAMO-CLAHSXSESA-N",
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        "name": "Heritonin",
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        "smiles": "COc1cc2c(cc1C)C1=C(C)C(=O)O[C@H]1C[C@H]2C",
        "source": "Primary Database"
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        "aliases": [
            "Name: Celapanine",
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        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C30H35NO10",
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        "mass": 569.0,
        "name": "Celapanine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-8-Hydroxycalamenene",
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        "aliases": [
            "Name: (+)-8-Hydroxycalamenene",
            "KEGG: C09938"
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        "smiles": "Cc1cc(O)c2c(c1)[C@@H](C(C)C)CC[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strobopinin",
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            "KEGG: C09939"
        ],
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        "name": "Strobopinin",
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        "pka": "1:9:15.92;1:12:9.79;1:13:8.24",
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        "smiles": "Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2",
        "source": "Primary Database"
    },
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        "abbreviation": "Chaksine",
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            "Name: Chaksine",
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        "name": "Chaksine",
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        "pka": "1:2:19.62",
        "pkb": "1:5:11.18;1:11:-2.29;1:28:10.58;1:31:-2.89",
        "smiles": "C[C@@H]1CCC[C@H]([C@@H]2CNC(N)=[NH+]2)C(=O)OC[C@H](C)CCC[C@H]([C@@H]2CNC(N)=[NH+]2)C(=O)OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hypercalin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Hypercalin B",
            "KEGG: C09941"
        ],
        "charge": -1,
        "comprised_of": null,
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        "formula": "C33H41O5",
        "id": "cpd06831",
        "inchikey": "NTCBJJMOLYDOIE-OKQRBPQJSA-M",
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        "linked_compound": null,
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        "name": "Hypercalin B",
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        "pka": "1:9:7.96;1:17:4.80;1:35:19.87",
        "pkb": "1:9:-6.23;1:17:-7.26;1:19:-7.82;1:35:-0.67",
        "smiles": "C=C(C)[C@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Karwinaphthol B",
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        "aliases": [
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            "KEGG: C09942"
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        "name": "Karwinaphthol B",
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        "smiles": "COc1cc(OC)c2c(O)c3c(cc2c1)C[C@H](C)O[C@@H]3C",
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    },
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        "abbreviation": "Dendrobine",
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            "Name: Dendrobine",
            "KEGG: C09943"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26NO2",
        "id": "cpd06833",
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        "mass": 263.0,
        "name": "Dendrobine",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:7:9.62;1:17:-7.56",
        "smiles": "CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C[NH+](C)[C@H]2[C@@]31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Karwinskione",
        "abstract_compound": null,
        "aliases": [
            "Name: Karwinskione",
            "KEGG: C09944"
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        "charge": 0,
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        "deltagerr": 6.69,
        "formula": "C32H32O7",
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        "mass": 528.0,
        "name": "Karwinskione",
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        "pka": "1:17:9.03;1:31:7.75;1:35:16.74;1:39:14.69",
        "pkb": "1:17:-6.17;1:20:-5.22;1:21:-4.67;1:22:-4.04;1:31:-5.79;1:36:-7.69;1:39:-2.93",
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        "abbreviation": "Deoxynupharidine",
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            "KEGG: C09945"
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        "name": "Deoxynupharidine",
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        "smiles": "C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](c3ccoc3)[NH+]2C1",
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        "abbreviation": "Enicoflavine",
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        "source": "Primary Database"
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        "abbreviation": "Kawain",
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            "KEGG: C09947"
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        "name": "Kawain",
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        "smiles": "COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1",
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        "abbreviation": "Kolanone",
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        "pka": "1:18:7.86;1:24:4.75",
        "pkb": "1:18:-6.27;1:24:-7.28;1:26:-7.82",
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        "abbreviation": "Fabianine",
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        "name": "Fabianine",
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        "pka": "1:15:14.83",
        "pkb": "1:4:5.99;1:15:-2.87",
        "smiles": "Cc1ccc2c(n1)[C@H](C(C)(C)O)CC[C@@H]2C",
        "source": "Primary Database"
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        "abbreviation": "Lapachenole",
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        "aliases": [
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            "KEGG: C09950"
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        "deltagerr": 2.63,
        "formula": "C16H16O2",
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        "name": "Lapachenole",
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        "pka": "",
        "pkb": "1:4:-5.22;1:16:-4.57",
        "smiles": "COc1cc2c(c3ccccc13)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
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        "abbreviation": "Maclurin",
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        "aliases": [
            "Name: Maclurin; maclurin",
            "KEGG: C09951",
            "MetaCyc: CPD-20021"
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        "name": "Maclurin",
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        "pka": "1:8:8.42;1:10:6.92;1:16:9.61;1:18:11.86;1:19:7.80",
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        "source": "Primary Database"
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        "abbreviation": "Methysticin",
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        "aliases": [
            "Name: Methysticin",
            "KEGG: C09952"
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        "deltagerr": 1.77,
        "formula": "C15H14O5",
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        "name": "Methysticin",
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        "smiles": "COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monocerin",
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        "aliases": [
            "Name: Monocerin",
            "KEGG: C09953"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.69,
        "formula": "C16H20O6",
        "id": "cpd06843",
        "inchikey": "VAYQNUBOZLPGDH-OLXJLDBKSA-N",
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        "name": "Monocerin",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:11:10.10",
        "pkb": "1:8:-4.08;1:11:-3.21;1:13:-7.07;1:16:-4.75;1:17:-5.40",
        "smiles": "CCC[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Musizin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1,8-Dihydroxy-3-methylnaphthalen-2-yl)ethanone; Musizin; Nepodin",
            "KEGG: C09954"
        ],
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        "comprised_of": null,
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        "deltagerr": 1.98,
        "formula": "C13H12O3",
        "id": "cpd06844",
        "inchikey": "DMLHPCALHMPJHS-UHFFFAOYSA-N",
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        "name": "Musizin",
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            "EQ",
            "EQU"
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        "pkb": "1:8:-5.37;1:10:-6.05;1:16:-7.57",
        "smiles": "CC(=O)c1c(C)cc2cccc(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ochratoxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ochratoxin A",
            "KEGG: C09955"
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        "deltagerr": 1.95,
        "formula": "C20H17ClNO6",
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        "name": "Ochratoxin A",
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            "EQ",
            "EQU"
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        "smiles": "C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ohioensin-A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ohioensin-A",
            "KEGG: C09956"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H16O5",
        "id": "cpd06846",
        "inchikey": "DBGJQYIYUBGFLT-GQIHDASDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 372.0,
        "name": "Ohioensin-A",
        "notes": [
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        ],
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        "smiles": "O=C1C[C@@H]2c3ccccc3O[C@H]3c4cc(O)ccc4-c4c(O)cc(O)c1c4[C@H]23",
        "source": "Primary Database"
    },
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        "abbreviation": "Gentianadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentianadine",
            "KEGG: C09957"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.47,
        "formula": "C8H7NO2",
        "id": "cpd06847",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Gentianadine",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-8.10;1:11:3.18",
        "smiles": "O=C1OCCc2ccncc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orthosporin",
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        "aliases": [
            "Name: Orthosporin",
            "KEGG: C09958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.36,
        "deltagerr": 1.79,
        "formula": "C12H12O5",
        "id": "cpd06848",
        "inchikey": "XXDAFMSOQNYLBY-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Orthosporin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.27;1:14:8.43;1:17:15.52",
        "pkb": "1:10:-7.12;1:12:-4.02;1:14:-5.78;1:17:-2.57",
        "smiles": "C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paeoniflorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Paeoniflorin",
            "KEGG: C09959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H28O11",
        "id": "cpd06849",
        "inchikey": "YKRGDOXKVOZESV-WRJNSLSBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Paeoniflorin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:11.54;1:29:12.30;1:32:14.42;1:33:13.21;1:34:15.03",
        "pkb": "1:17:-5.09;1:19:-3.92;1:24:-4.26;1:25:-4.48;1:29:-3.95;1:32:-3.68;1:33:-3.65;1:34:-2.98",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentianaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentianaine",
            "KEGG: C09960"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.45,
        "formula": "C6H7NO3",
        "id": "cpd06850",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Gentianaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.23;1:9:19.24",
        "pkb": "1:9:-5.87",
        "smiles": "N/C=C1\\C(=O)CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentianamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentianamine",
            "KEGG: C09961"
        ],
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        "comprised_of": null,
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        "deltagerr": 1.54,
        "formula": "C11H11NO3",
        "id": "cpd06851",
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        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 205.0,
        "name": "Gentianamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.16",
        "pkb": "1:12:-8.10;1:13:3.00;1:14:-2.73",
        "smiles": "C=Cc1cncc2c1C(CO)COC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentioflavine",
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        "aliases": [
            "Name: Gentioflavine",
            "KEGG: C09962"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.24,
        "formula": "C10H11NO3",
        "id": "cpd06852",
        "inchikey": "GLNRAZLQBMAROT-UHFFFAOYSA-N",
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        "is_core": 1,
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        "mass": 193.0,
        "name": "Gentioflavine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-7.53;1:14:-5.93",
        "smiles": "CC1NC=C2C(=O)OCCC2=C1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polygonolide",
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        "aliases": [
            "Name: Polygonolide",
            "KEGG: C09963"
        ],
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        "comprised_of": null,
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        "deltagerr": 1.9,
        "formula": "C12H12O4",
        "id": "cpd06853",
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        "mass": 220.0,
        "name": "Polygonolide",
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        "pka": "1:11:9.46",
        "pkb": "1:11:-4.07;1:13:-7.13;1:14:-4.86",
        "smiles": "COc1cc(O)c2c(=O)oc(C)c(C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Purpurogallin",
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        "aliases": [
            "Name: Purpurogallin",
            "KEGG: C09964"
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        "mass": 219.0,
        "name": "Purpurogallin",
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            "EQU"
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        "pkb": "1:8:-6.53;1:10:-1.33;1:13:-6.98;1:15:-3.36;1:16:-8.14",
        "smiles": "O=c1c(O)cccc2cc([O-])c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhododendrin",
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        "aliases": [
            "Name: Rhododendrin",
            "KEGG: C09965"
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        "deltagerr": 0.85,
        "formula": "C16H24O7",
        "id": "cpd06855",
        "inchikey": "KLLYDTMVSVIJEH-YYMOATHLSA-N",
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        "linked_compound": null,
        "mass": 328.0,
        "name": "Rhododendrin",
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        "pka": "1:10:10.29;1:18:12.22;1:21:14.42;1:22:13.20;1:23:15.03",
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        "smiles": "C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robustadial A",
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        "aliases": [
            "Name: Robustadial A",
            "KEGG: C09966"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H29O5",
        "id": "cpd06856",
        "inchikey": "SULUCYRQUAHFJK-MJDLOBTFSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Robustadial A",
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        "pka": "1:22:6.89;1:23:8.39",
        "pkb": "1:3:-4.95;1:22:-6.65;1:23:-5.43;1:27:-7.19;1:28:-7.81",
        "smiles": "CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c([O-])c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxifolin 3-O-acetate",
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        "aliases": [
            "Name: Taxifolin 3-O-acetate",
            "KEGG: C09967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -149.12,
        "deltagerr": 3.21,
        "formula": "C17H14O8",
        "id": "cpd06857",
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        "linked_compound": null,
        "mass": 346.0,
        "name": "Taxifolin 3-O-acetate",
        "notes": [
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            "EQU"
        ],
        "pka": "1:2:13.60;1:13:9.00;1:14:7.74;1:21:9.60;1:22:12.58",
        "pkb": "1:3:-4.96;1:8:-8.51;1:13:-5.08;1:14:-6.39;1:21:-6.30;1:22:-6.29;1:24:-7.02",
        "smiles": "CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robustaol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Robustaol A",
            "KEGG: C09968"
        ],
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        "comprised_of": null,
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        "deltagerr": 7.85,
        "formula": "C25H27O9",
        "id": "cpd06858",
        "inchikey": "VQIUVVRPDIFIPV-UHFFFAOYSA-K",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 472.0,
        "name": "Robustaol A",
        "notes": [
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        "pka": "1:6:5.10;1:8:7.83;1:12:6.68;1:13:18.00;1:23:11.36;1:29:17.04;1:30:9.45",
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        "smiles": "COc1c(C)c([O-])c(Cc2c([O-])c(C(=O)CC(C)C)c([O-])c(C=O)c2O)c(O)c1C(=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarothralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sarothralin",
            "KEGG: C09969"
        ],
        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 4.11,
        "formula": "C31H31O8",
        "id": "cpd06859",
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        "mass": 533.0,
        "name": "Sarothralin",
        "notes": [
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        "pkb": "1:6:-6.44;1:8:-6.73;1:11:-4.93;1:12:-7.73;1:21:-7.83;1:22:-8.63;1:24:-7.62",
        "smiles": "CC(C)=CCOc1cc(O)c(CC2=C([O-])C(C)(C)C([O-])=C(C(=O)C(C)C)C2=O)c([O-])c1C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tephrowatsin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Tephrowatsin A",
            "KEGG: C09970"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.42,
        "formula": "C22H26O4",
        "id": "cpd06860",
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        "mass": 354.0,
        "name": "Tephrowatsin A",
        "notes": [
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            "EQU"
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        "smiles": "COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)C[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stypandrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Stypandrol",
            "KEGG: C09971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.82,
        "deltagerr": 4.24,
        "formula": "C26H22O6",
        "id": "cpd06861",
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        "is_core": 1,
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        "mass": 430.0,
        "name": "Stypandrol",
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        "pka": "1:8:8.51;1:10:7.81;1:18:16.19;1:21:13.15;1:27:9.25;1:31:16.80",
        "pkb": "1:8:-6.18;1:10:-5.38;1:19:-7.27;1:21:-6.18;1:27:-5.38;1:32:-7.87",
        "smiles": "CC(=O)c1c(C)cc2ccc(-c3ccc4cc(C)c(C(C)=O)c(O)c4c3O)c(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Theasinensin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Theasinensin A",
            "KEGG: C09972"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10.27,
        "formula": "C44H34O22",
        "id": "cpd06862",
        "inchikey": "YUULFXAQUWEYNP-GXAWFILRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "Theasinensin A",
        "notes": [
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        "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tremulacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tremulacin",
            "KEGG: C09973"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.39,
        "formula": "C27H28O11",
        "id": "cpd06863",
        "inchikey": "RCKCYCDBDYUIGM-LFMHJWGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "Tremulacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.70;1:11:14.02;1:12:14.81;1:35:19.91;1:38:10.32",
        "pkb": "1:3:-5.36;1:4:-4.30;1:9:-3.69;1:11:-3.65;1:12:-2.98;1:14:-6.94;1:38:-4.84",
        "smiles": "O=C(O[C@H]1[C@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,8-Trihydroxy-1-tetralone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,8-Trihydroxy-1-tetralone",
            "KEGG: C09974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.62,
        "deltagerr": 2.43,
        "formula": "C10H10O4",
        "id": "cpd06864",
        "inchikey": "FHAMKLIXDLEUPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "2,4,8-Trihydroxy-1-tetralone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.48;1:12:14.44;1:14:13.22",
        "pkb": "1:8:-8.19;1:10:-5.62;1:12:-3.19;1:14:-3.60",
        "smiles": "O=C1c2c(O)cccc2C(O)CC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',4',6'-Trihydroxy-3'-formyldihydrochalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4',6'-Trihydroxy-3'-formyldihydrochalcone",
            "KEGG: C09975"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -17.82,
        "deltagerr": 3.07,
        "formula": "C16H13O5",
        "id": "cpd06865",
        "inchikey": "SDPWTOSPDBDEBQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "2',4',6'-Trihydroxy-3'-formyldihydrochalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.44;1:8:8.02;1:12:6.79;1:13:17.38",
        "pkb": "1:6:-4.64;1:8:-6.06;1:9:-7.96;1:12:-6.35;1:21:-7.28",
        "smiles": "O=Cc1c([O-])cc(O)c(C(=O)CCc2ccccc2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncinatone",
        "abstract_compound": null,
        "aliases": [
            "Name: Uncinatone",
            "KEGG: C09976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.19,
        "deltagerr": 4.36,
        "formula": "C20H22O4",
        "id": "cpd06866",
        "inchikey": "IQGPVLVWUUPQMQ-FVINQWEUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Uncinatone",
        "notes": [
            "GC"
        ],
        "pka": "1:11:11.06;1:16:9.20",
        "pkb": "1:11:-5.13;1:16:-5.31;1:17:-7.51;1:18:-4.95",
        "smiles": "CC1=C(C)C2=CC(=O)c3c(O)c4c(c(O)c3[C@@]2(C)CC1)O[C@@H](C)C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vismione D",
        "abstract_compound": null,
        "aliases": [
            "Name: Vismione D",
            "KEGG: C09977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 177.14,
        "deltagerr": 4.0,
        "formula": "C25H30O5",
        "id": "cpd06867",
        "inchikey": "KZPCPZBBGCTGCN-LZYBPNLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Vismione D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.81;1:11:16.74;1:15:14.69;1:19:8.98",
        "pkb": "1:10:-5.78;1:12:-7.69;1:15:-2.93;1:19:-6.30;1:20:-4.87",
        "smiles": "CC(C)=CCC/C(C)=C/COc1cc(O)c2c(O)c3c(cc2c1)CC(C)(O)CC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uvaretin",
        "abstract_compound": null,
        "aliases": [
            "Name: Uvaretin",
            "KEGG: C09978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.2,
        "deltagerr": 3.44,
        "formula": "C23H22O5",
        "id": "cpd06868",
        "inchikey": "LQHGGFQNRNEFIG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "Uvaretin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.38;1:12:8.72;1:17:11.51;1:20:17.06",
        "pkb": "1:6:-4.89;1:8:-4.67;1:9:-7.84;1:12:-6.39;1:17:-5.90",
        "smiles": "COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthochymol",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthochymol",
            "KEGG: C09979"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H49O6",
        "id": "cpd06869",
        "inchikey": "ZLMZRAYSIVLUPA-AKAMJVKKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.0,
        "name": "Xanthochymol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:12.12;1:21:8.02;1:31:3.85",
        "pkb": "1:14:-8.22;1:20:-6.33;1:21:-7.67;1:25:-7.58;1:31:-7.67",
        "smiles": "C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1[O-])C2=O)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yangonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxy-6-[2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one; Yangonin",
            "KEGG: C09980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.17,
        "deltagerr": 2.19,
        "formula": "C15H14O4",
        "id": "cpd06870",
        "inchikey": "XLHIYUYCSMZCCC-VMPITWQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Yangonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-5.13;1:11:-7.32;1:18:-4.52",
        "smiles": "COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zearalenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Zearalenone",
            "KEGG: C09981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.07,
        "deltagerr": 2.95,
        "formula": "C18H22O5",
        "id": "cpd06871",
        "inchikey": "MBMQEIFVQACCCH-QBODLPLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Zearalenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.38;1:13:8.54",
        "pkb": "1:10:-4.02;1:12:-6.84;1:13:-5.78;1:23:-7.51",
        "smiles": "C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acerosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acerosin",
            "KEGG: C09982"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.83,
        "deltagerr": 3.24,
        "formula": "C18H15O8",
        "id": "cpd06872",
        "inchikey": "BTMNGQCCCWTUQH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Acerosin",
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            "EQ"
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        "pka": "1:11:9.02;1:14:6.62;1:23:9.70",
        "pkb": "1:4:-5.27;1:8:-5.76;1:11:-5.44;1:13:-8.16;1:14:-7.16;1:16:-4.87;1:23:-5.13;1:24:-4.42",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c([O-])c(OC)c3o2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinnolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinnolide",
            "KEGG: C09983"
        ],
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        "comprised_of": null,
        "deltag": 34.45,
        "deltagerr": 2.6,
        "formula": "C15H18O5",
        "id": "cpd06873",
        "inchikey": "CYYPEFYKFZTPFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 278.0,
        "name": "Zinnolide",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.11;1:10:11.02",
        "pkb": "1:8:-4.57;1:10:-4.54;1:12:-7.05;1:15:-5.19",
        "smiles": "COc1c(C)c(OCC=C(C)C)cc2c1C(O)OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(p-Hydroxyphenethyl)actinidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(p-Hydroxyphenethyl)actinidine",
            "KEGG: C09984"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 245.65,
        "deltagerr": 2.41,
        "formula": "C18H22NO",
        "id": "cpd06874",
        "inchikey": "CKHCFVWFFIHGMT-ZDUSSCGKSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "N-(p-Hydroxyphenethyl)actinidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.03",
        "pkb": "1:20:-5.46",
        "smiles": "Cc1c[n+](CCc2ccc(O)cc2)cc2c1CC[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jasminine",
        "abstract_compound": null,
        "aliases": [
            "Name: Jasminine",
            "KEGG: C09985"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.73,
        "deltagerr": 1.53,
        "formula": "C11H12N2O3",
        "id": "cpd06875",
        "inchikey": "KSMITTDZTTZFML-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Jasminine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.09",
        "pkb": "1:12:2.87;1:14:-8.14;1:15:-1.73",
        "smiles": "COC(=O)c1cncc2c1CC(=O)N[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhexifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhexifoline",
            "KEGG: C09986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.52,
        "deltagerr": 1.99,
        "formula": "C11H13NO3",
        "id": "cpd06876",
        "inchikey": "SEQJFRYHSZPDOC-HZGVNTEJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Rhexifoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.00",
        "pkb": "1:10:3.51;1:12:-8.10;1:14:-3.24",
        "smiles": "COC(=O)c1cncc2c1[C@H](O)C[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Skytanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Skytanthine",
            "KEGG: C09987"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 38.75,
        "deltagerr": 2.02,
        "formula": "C11H22N",
        "id": "cpd06877",
        "inchikey": "HGTMGCDIPYGVKA-ZDCRXTMVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "beta-Skytanthine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:10.27",
        "smiles": "C[C@H]1CC[C@@H]2[C@H](C)C[NH+](C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tecomine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tecomanine; Tecomine",
            "KEGG: C09988"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 23.3,
        "deltagerr": 1.6,
        "formula": "C11H18NO",
        "id": "cpd06878",
        "inchikey": "QGCAKXUASFKRJA-NRPADANISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Tecomine",
        "notes": [
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            "EQ"
        ],
        "pka": "1:2:17.18;1:4:19.82",
        "pkb": "1:11:8.40;1:12:-5.79",
        "smiles": "C[C@@H]1C(=O)C=C2[C@H]1C[NH+](C)C[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tecostanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tecostanine",
            "KEGG: C09989"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 2.52,
        "deltagerr": 2.01,
        "formula": "C11H22NO",
        "id": "cpd06879",
        "inchikey": "CRVXJVHSLVEDRI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Tecostanine",
        "notes": [
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            "EQ"
        ],
        "pka": "1:12:15.42",
        "pkb": "1:11:9.92;1:12:-2.61",
        "smiles": "CC1CCC2C(CO)C[NH+](C)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiobinupharidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiobinupharidine",
            "KEGG: C09990"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 70.22,
        "deltagerr": 7.84,
        "formula": "C30H44N2O2S",
        "id": "cpd06880",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Thiobinupharidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:8.69;1:14:9.58;1:29:-2.86;1:35:-2.26",
        "smiles": "C[C@@H]1CC[C@@H](c2ccoc2)[NH+]2C[C@@]3(CC[C@@H]12)CS[C@@]1(CC[C@H]2[C@H](C)CC[C@@H](c4ccoc4)[NH+]2C1)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valerianine",
        "abstract_compound": null,
        "aliases": [
            "Name: Valerianine",
            "KEGG: C09991"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.01,
        "formula": "C11H15NO",
        "id": "cpd06881",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Valerianine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:5.77;1:12:-4.48",
        "smiles": "COCc1cncc2c1CC[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wilfordine",
        "abstract_compound": null,
        "aliases": [
            "Name: Wilfordine",
            "KEGG: C09992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H49NO19",
        "id": "cpd06882",
        "inchikey": "XQDBHSNYTFRCNJ-OURLNJDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 883.0,
        "name": "Wilfordine",
        "notes": [
            "GC"
        ],
        "pka": "1:62:12.34;1:63:12.96",
        "pkb": "1:4:-3.27;1:39:-6.95;1:43:-7.40;1:46:-6.48;1:48:-8.20;1:53:2.71;1:62:-3.86;1:63:-3.79",
        "smiles": "CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adouetine X",
        "abstract_compound": null,
        "aliases": [
            "Name: Adouetine X",
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        "abbreviation": "Aralionine A",
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        "abbreviation": "Lasiodine A",
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        "pka": "1:3:11.26;1:17:13.63;1:21:12.53;1:38:14.27",
        "pkb": "1:20:-4.14;1:24:-3.24;1:31:8.05;1:38:-3.19",
        "smiles": "CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(O)c2ccc(cc2)O[C@H]1C(C)C)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sativanine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Sativanine B",
            "KEGG: C10013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H38N4O4",
        "id": "cpd06903",
        "inchikey": "WAYZHHGAMCRHBA-TYLJBMGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Sativanine B",
        "notes": [
            "GC"
        ],
        "pka": "1:3:11.26;1:17:13.16",
        "pkb": "1:14:-5.27;1:19:-4.66;1:30:3.82;1:33:-6.32",
        "smiles": "CCCCC1C(=O)N([C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N/C=C\\c3ccc(cc3)O[C@@H]2c2ccccc2)CN1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scutianine F",
        "abstract_compound": null,
        "aliases": [
            "Name: Scutianine F",
            "KEGG: C10014"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H46N5O5",
        "id": "cpd06904",
        "inchikey": "OKWFLKIFQAURIN-RQXRXZBQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Scutianine F",
        "notes": [
            "GC"
        ],
        "pka": "1:3:11.06;1:17:13.24;1:21:12.39",
        "pkb": "1:25:-3.55;1:40:-5.04;1:41:8.37",
        "smiles": "C[NH2+][C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\\c2ccc(cc2)O[C@H]1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zizyphine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Zizyphine A",
            "KEGG: C10015"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H50N5O6",
        "id": "cpd06905",
        "inchikey": "NXCUAFMNFVTKHA-YEEQOOFQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.0,
        "name": "Zizyphine A",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.15;1:4:12.27;1:27:13.17;1:31:15.06",
        "pkb": "1:3:-3.97;1:9:-2.81;1:10:8.06",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(c(OC)c3)/C=C\\NC(=O)[C@@H]3CCCN3C(=O)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zizyphine F",
        "abstract_compound": null,
        "aliases": [
            "Name: Zizyphine F",
            "KEGG: C10016"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H48N5O6",
        "id": "cpd06906",
        "inchikey": "BRUITOXHBSVJME-IIMYRAIISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "Zizyphine F",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.42;1:27:13.21;1:31:15.06;1:43:9.20",
        "pkb": "1:3:-3.97;1:9:-2.81;1:10:8.02;1:43:-5.81",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(c(O)c3)/C=C\\NC(=O)[C@@H]3CCCN3C(=O)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agathisflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,8''-Biapigenin; Agathisflavone",
            "KEGG: C10017"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -194.64,
        "deltagerr": 5.25,
        "formula": "C30H16O10",
        "id": "cpd06907",
        "inchikey": "BACLASYRJRZXMY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "Agathisflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:6.63;1:15:11.65;1:17:5.80;1:20:7.91;1:34:8.53;1:40:9.07",
        "pkb": "1:6:-5.70;1:10:-7.81;1:15:-6.51;1:17:-7.81;1:20:-6.38;1:26:-5.09;1:34:-6.39;1:40:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(-c3c([O-])cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amentoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',8''-Biapigenin; 3',8''-biapigenin; 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; Amentoflavone; amentoflavone; didemethyl-ginkgetin",
            "KEGG: C10018",
            "MetaCyc: CPD-20497"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -194.64,
        "deltagerr": 5.25,
        "formula": "C30H16O10",
        "id": "cpd06908",
        "inchikey": "YUSWMAULDXZHPY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "Amentoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:6.73;1:16:8.91;1:19:7.81;1:35:12.12;1:39:8.32;1:40:6.09",
        "pkb": "1:6:-5.69;1:10:-7.80;1:16:-6.53;1:19:-6.37;1:25:-5.09;1:35:-6.39;1:39:-6.37;1:40:-7.68",
        "smiles": "O=c1cc(-c2ccc(O)c(-c3c([O-])cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apigenin dimethylether",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',7-dimethylapigenin; 5-hydroxy-4',7-dimethoxy-flavone; 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-; Apigenin 7,4'-dimethyl ether; Apigenin dimethylether; apigenin-7,4'-dimethyl ether",
            "KEGG: C10019",
            "MetaCyc: CPD-15631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.74,
        "deltagerr": 2.45,
        "formula": "C17H14O5",
        "id": "cpd06909",
        "inchikey": "LZERJKGWTQYMBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Apigenin dimethylether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.37",
        "pkb": "1:5:-5.61;1:8:-8.12;1:10:-6.43;1:14:-5.01;1:21:-4.49",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apigenin 7-(6''-malonylglucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Apigenin 7-(6''-malonylglucoside); Apigenin 7-O-(6-malonyl-beta-D-glucoside); apigenin 7-O(6-malonyl-beta-D-glucoside); apigenin 7-O-(6-malonyl-beta-D-glucoside)",
            "AraCyc: CPD-10318",
            "CornCyc: CPD-10318",
            "KEGG: C10020",
            "MetaCyc: CPD-10318",
            "PlantCyc: CPD-10318"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -381.8,
        "deltagerr": 3.11,
        "formula": "C24H21O13",
        "id": "cpd06910",
        "inchikey": "JXWAQRJFONLTSI-ASDZUOGYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.0,
        "name": "Apigenin 7-(6''-malonylglucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.30;1:25:12.20;1:26:8.74;1:29:14.74;1:30:13.21;1:36:3.37",
        "pkb": "1:10:-6.43;1:14:-5.39;1:20:-4.31;1:25:-3.95;1:26:-6.39;1:29:-3.68;1:30:-3.65",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Axillarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Axillarin; Quercetagetin 3,6-dimethyl ether",
            "KEGG: C10021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.26,
        "deltagerr": 2.98,
        "formula": "C17H13O8",
        "id": "cpd06911",
        "inchikey": "KIGVXRGRNLQNNI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Axillarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:12.09;1:20:8.82;1:22:8.23;1:23:6.90",
        "pkb": "1:4:-6.68;1:8:-5.22;1:13:-9.89;1:17:-6.32;1:20:-6.74;1:22:-5.54;1:23:-6.85;1:24:-4.61",
        "smiles": "COc1c([O-])cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azaleatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azaleatin; Quercetin 5-methyl ether",
            "KEGG: C10022"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.43,
        "deltagerr": 2.73,
        "formula": "C16H11O7",
        "id": "cpd06912",
        "inchikey": "RJBAXROZAXAEEM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Azaleatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.43;1:16:6.38;1:22:12.82;1:23:9.98",
        "pkb": "1:3:-5.59;1:10:-4.79;1:12:-8.90;1:14:-7.75;1:16:-3.96;1:22:-6.32;1:23:-6.74",
        "smiles": "COc1cc([O-])cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baicalein",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7-Trihydroxyflavone; 5,6,7-trihydroxyflavone; Baicalein; baicalein",
            "KEGG: C10023",
            "MetaCyc: CPD-12724",
            "PlantCyc: CPD-12724"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 2.49,
        "formula": "C15H9O5",
        "id": "cpd06913",
        "inchikey": "FXNFHKRTJBSTCS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Baicalein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.35;1:14:6.76;1:15:13.22",
        "pkb": "1:3:-5.37;1:10:-8.11;1:12:-6.71;1:14:-8.02;1:15:-6.59",
        "smiles": "O=c1cc(-c2ccccc2)oc2cc([O-])c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baicalein 5,6,7-trimethyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Baicalein 5,6,7-trimethyl ether",
            "KEGG: C10024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.09,
        "deltagerr": 2.63,
        "formula": "C18H16O5",
        "id": "cpd06914",
        "inchikey": "HJNJAUYFFFOFBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Baicalein 5,6,7-trimethyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-5.85;1:10:-5.36;1:12:-8.16;1:14:-4.42;1:15:-4.93",
        "smiles": "COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baicalin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7-trihydroxyflavone-7-O-beta-D-glucuronate; 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid; 7-D-glucuronic acid-5,6-dihydroxyflavone; Baicalein 7-O-glucuronide; Baicalin; baicalein 7-O-glucuronide; baicalin",
            "KEGG: C10025",
            "MetaCyc: CPD-12725",
            "PlantCyc: CPD-12725"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -309.74,
        "deltagerr": 3.08,
        "formula": "C21H17O11",
        "id": "cpd06915",
        "inchikey": "IKIIZLYTISPENI-ZFORQUDYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 445.0,
        "name": "Baicalin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.54;1:15:12.01;1:24:19.80;1:26:12.58;1:29:14.76;1:30:13.33;1:31:2.62",
        "pkb": "1:10:-6.76;1:15:-5.42;1:21:-4.45;1:26:-3.95;1:29:-3.69;1:30:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carlinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Carlinoside",
            "KEGG: C10026"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -450.12,
        "deltagerr": 4.56,
        "formula": "C26H27O15",
        "id": "cpd06916",
        "inchikey": "XBGYTZHKGMCEGE-VYUBKLCTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "Carlinoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.63;1:17:5.74;1:30:13.09;1:32:8.74;1:35:13.65;1:36:11.98;1:37:14.85;1:39:12.58",
        "pkb": "1:16:-7.89;1:17:-6.48;1:30:-3.70;1:32:-6.32;1:35:-3.65;1:36:-6.72;1:37:-3.64;1:39:-3.70",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorflavonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorflavonin",
            "KEGG: C10027"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.49,
        "deltagerr": 3.13,
        "formula": "C18H14ClO7",
        "id": "cpd06917",
        "inchikey": "JLSQXYITDXJTKL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Chlorflavonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.70;1:23:6.53",
        "pkb": "1:4:-6.78;1:8:-4.98;1:11:-9.91;1:13:-6.37;1:14:-4.45;1:17:-5.51;1:23:-7.33",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3cccc(Cl)c3[O-])oc2c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-Dihydroxyflavone; 5,7-dihydroxyflavone; Chrysin; chrysin",
            "KEGG: C10028",
            "MetaCyc: CPD-8184",
            "PlantCyc: CPD-8184"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.86,
        "deltagerr": 2.4,
        "formula": "C15H9O4",
        "id": "cpd06918",
        "inchikey": "RTIXKCRFFJGDFG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Chrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.18;1:14:6.58",
        "pkb": "1:5:-5.38;1:8:-8.09;1:10:-6.37;1:14:-7.68",
        "smiles": "O=c1cc(-c2ccccc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-Dimethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-Dimethoxyflavone; Chrysin 5,7-dimethyl ether",
            "KEGG: C10029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.26,
        "deltagerr": 2.36,
        "formula": "C17H14O4",
        "id": "cpd06919",
        "inchikey": "JRFZSUMZAUHNSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "5,7-Dimethoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-5.65;1:10:-5.06;1:12:-8.13;1:14:-4.51",
        "smiles": "COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysosplenetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,7,3'-tetra-methylquercetagetin; 3,6,7,3'-tetramethylquercetagetin; Chrysosplenetin; Chrysosplenetin B; Quercetagetin 3,6,7,3'-tetramethyl ether; chrysosplenetin; chrysosplenetin B",
            "AraCyc: CPD-10529",
            "BrachyCyc: CPD-10529",
            "KEGG: C10030",
            "MaizeCyc: CPD-10529",
            "MetaCyc: CPD-10529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.66,
        "deltagerr": 3.17,
        "formula": "C19H18O8",
        "id": "cpd06920",
        "inchikey": "NBVTYGIYKCPHQN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Chrysosplenetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.71;1:26:9.05",
        "pkb": "1:5:-5.58;1:8:-9.91;1:10:-5.59;1:13:-5.14;1:14:-6.72;1:16:-4.76;1:25:-4.31;1:26:-5.55",
        "smiles": "COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysosplenol C",
        "abstract_compound": null,
        "aliases": [
            "Name: 3, 7, 3'-O-trimethylquercetagetin; 3,7,3'-tri-methylquercetagetin; 3,7,3'-trimethylquercetagetin; Chrysosplenol C; Quercetagetin 3,7,3'-trimethyl ether; chrysosplenol C",
            "AraCyc: CPD-10520",
            "BrachyCyc: CPD-10520",
            "KEGG: C10031",
            "MaizeCyc: CPD-10520",
            "MetaCyc: CPD-10520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.31,
        "deltagerr": 2.98,
        "formula": "C18H16O8",
        "id": "cpd06921",
        "inchikey": "QQBSPLCHDUCBNM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Chrysosplenol C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.04;1:23:7.38;1:25:12.49",
        "pkb": "1:4:-6.70;1:8:-5.38;1:13:-9.91;1:17:-4.42;1:20:-5.55;1:23:-6.78;1:24:-4.90;1:25:-5.40",
        "smiles": "COc1cc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cirsilineol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,4'-dihydroxy-6,7,3'-trimethoxyflavone; 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one; Cirsilineol; anisomelin; cirsilineol; eupatrin; fastigenin",
            "KEGG: C10032",
            "MetaCyc: CPD-15483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.05,
        "deltagerr": 2.92,
        "formula": "C18H16O7",
        "id": "cpd06922",
        "inchikey": "VKOSQMWSWLZQPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Cirsilineol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.91;1:24:9.22",
        "pkb": "1:5:-5.28;1:8:-5.57;1:10:-8.13;1:13:-5.76;1:15:-4.87;1:23:-4.40;1:24:-5.53",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cirsiliol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-; 5,3',4'-trihydroxy-6,7-dimethoxyflavone; 6-methoxyluteolin 7-methyl ether; Cirsiliol; cirsiliol",
            "KEGG: C10033",
            "MetaCyc: CPD-15482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -157.7,
        "deltagerr": 2.78,
        "formula": "C17H14O7",
        "id": "cpd06923",
        "inchikey": "IMEYGBIXGJLUIS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Cirsiliol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.87;1:23:12.16;1:24:8.77",
        "pkb": "1:3:-5.69;1:10:-5.57;1:12:-8.13;1:14:-4.57;1:15:-5.15;1:23:-6.32;1:24:-6.72",
        "smiles": "COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cupressuflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,8''-Biapigenin; Cupressuflavone",
            "KEGG: C10034"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -203.34,
        "deltagerr": 5.01,
        "formula": "C30H17O10",
        "id": "cpd06924",
        "inchikey": "LADPNODMUXOPRG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "Cupressuflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:11.07;1:16:7.31;1:21:5.82;1:31:8.01;1:36:8.56;1:40:9.08",
        "pkb": "1:4:-5.10;1:13:-7.81;1:16:-6.38;1:19:-5.71;1:21:-7.81;1:31:-6.38;1:36:-6.39;1:40:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dasytrichone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dasytrichone",
            "KEGG: C10035"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.11,
        "deltagerr": 2.93,
        "formula": "C18H15O4",
        "id": "cpd06925",
        "inchikey": "VOEVEGYLKQKGLZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Dasytrichone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:3.74",
        "pkb": "1:3:-5.33;1:12:-9.89;1:14:-7.73;1:16:-7.01",
        "smiles": "CC1=C([O-])c2c(oc(-c3ccccc3)cc2=O)C(C)(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Datiscetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,2'-Tetrahydroxyflavone; Datiscetin",
            "KEGG: C10036"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.6,
        "deltagerr": 2.57,
        "formula": "C15H9O6",
        "id": "cpd06926",
        "inchikey": "WCNLFPKXBGWWDS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Datiscetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.71;1:13:10.54;1:15:6.37;1:19:8.34",
        "pkb": "1:5:-5.46;1:8:-8.88;1:10:-6.40;1:13:-4.03;1:15:-7.70;1:19:-6.56",
        "smiles": "O=c1c(O)c(-c2ccccc2O)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxykaempferol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,4'-Trihydroxyflavone; 5-Deoxykaempferol; Resokaempherol",
            "KEGG: C10037"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.12,
        "deltagerr": 2.47,
        "formula": "C15H9O5",
        "id": "cpd06927",
        "inchikey": "OBWHQJYOOCRPST-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "5-Deoxykaempferol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.49;1:18:8.50;1:20:6.32",
        "pkb": "1:3:-5.44;1:9:-3.78;1:14:-8.73;1:18:-6.41;1:20:-8.00",
        "smiles": "O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diosmetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5,7-trihydroxy-4'-methoxyflavone; 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone; Diosmetin; Luteolin 4'-methyl ether; diosmetin; luteolin 4'-methyl ether; salinigricoflavonol",
            "KEGG: C10038",
            "MetaCyc: CPD-20639"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.17,
        "deltagerr": 2.66,
        "formula": "C16H11O6",
        "id": "cpd06928",
        "inchikey": "MBNGWHIJMBWFHU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Diosmetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.16;1:14:6.58;1:20:9.57",
        "pkb": "1:5:-5.52;1:8:-8.10;1:10:-6.37;1:14:-7.68;1:20:-5.13;1:21:-4.77",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diosmin",
        "abstract_compound": null,
        "aliases": [
            "Name: Diosmetin 7-O-rutinoside; Diosmin",
            "KEGG: C10039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -413.6,
        "deltagerr": 4.44,
        "formula": "C28H32O15",
        "id": "cpd06929",
        "inchikey": "GZSOSUNBTXMUFQ-YFAPSIMESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Diosmin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.31;1:19:11.91;1:22:13.01;1:23:14.47;1:30:9.55;1:41:15.05;1:42:13.52;1:43:12.44",
        "pkb": "1:10:-6.43;1:19:-3.95;1:22:-3.68;1:23:-3.65;1:30:-5.13;1:41:-3.61;1:42:-3.68;1:43:-3.95",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupatilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eupatilin",
            "KEGG: C10040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.05,
        "deltagerr": 2.92,
        "formula": "C18H16O7",
        "id": "cpd06930",
        "inchikey": "DRRWBCNQOKKKOL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Eupatilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:8.68;1:15:7.10",
        "pkb": "1:5:-5.27;1:8:-5.52;1:10:-8.14;1:13:-4.87;1:15:-6.83;1:22:-4.39;1:23:-5.75",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fisetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one; 3,3',4',7-tetrahydroxyflavone; 5-desoxyquercetin; 7,3',4'-Trihydroxyflavonol; 7,3',4'-trihydroxyflavonol; Fietin; Fisetholz; Fisetin; Fustel; Fustet; Junger fustik; Viset; cotinin; fisetin; superfustel",
            "KEGG: C10041",
            "MetaCyc: CPD-13503"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.6,
        "deltagerr": 2.57,
        "formula": "C15H9O6",
        "id": "cpd06931",
        "inchikey": "XHEFDIBZLJXQHF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Fisetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:8.48;1:16:12.82;1:19:10.15;1:21:6.32",
        "pkb": "1:3:-5.44;1:9:-3.86;1:14:-8.73;1:16:-6.32;1:19:-6.74;1:21:-8.00",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fisetin 8-C-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Fisetin 8-C-glucoside",
            "KEGG: C10042"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -312.36,
        "deltagerr": 3.39,
        "formula": "C21H19O11",
        "id": "cpd06932",
        "inchikey": "GVDZEEZFEKPWPL-GOXGMXGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Fisetin 8-C-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.49;1:20:5.87;1:26:12.37;1:27:10.22;1:28:12.92;1:29:13.53;1:30:14.48;1:32:15.08",
        "pkb": "1:13:-8.11;1:20:-3.82;1:26:-6.32;1:27:-6.74;1:28:-3.71;1:29:-3.65;1:30:-3.64;1:32:-2.98",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenyl-4-benzopyron; 2-Phenyl-4-chromone; 2-phenyl-1-benzopyran-4-one; 2-phenyl-4-benzopyron; 2-phenyl-4-chromone; 2-phenyl-gamma-benzopyrone; 2-phenylchromen-4-one; 2-phenylchromone; C15608; Flavone; flavone",
            "KEGG: C10043; C15608",
            "MetaCyc: CPD-8485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.4,
        "deltagerr": 2.17,
        "formula": "C15H10O2",
        "id": "cpd06933",
        "inchikey": "VHBFFQKBGNRLFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Flavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-5.36;1:8:-7.95",
        "smiles": "O=c1cc(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galangin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-Trihydroxyflavone; 3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one; 3,5,7-trihydroxyflavone; 4H-1-benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-; Galangin; galangin; norizalpinin",
            "AraGEM: S_Galangin_c",
            "KEGG: C10044",
            "MetaCyc: CPD-13502",
            "iRS1563: M_C10044_c",
            "iRS1597: C10044_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.12,
        "deltagerr": 2.47,
        "formula": "C15H9O5",
        "id": "cpd06934",
        "inchikey": "VCCRNZQBSJXYJD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Galangin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.96;1:13:9.67;1:15:6.38",
        "pkb": "1:5:-5.45;1:8:-8.88;1:10:-6.40;1:13:-3.88;1:15:-7.70",
        "smiles": "O=c1c(O)c(-c2ccccc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galangin 3,5,7-trimethyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-Trimethoxyflavone; Chromen-4-one, 3,5,7-trimethoxy-2-phenyl-; Galangin 3,5,7-trimethyl ether",
            "KEGG: C10045"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.87,
        "deltagerr": 2.6,
        "formula": "C18H16O5",
        "id": "cpd06935",
        "inchikey": "CBTHKWVPSIGKMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Galangin 3,5,7-trimethyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.73;1:10:-4.90;1:12:-9.91;1:14:-4.40;1:16:-5.39",
        "smiles": "COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Genkwanin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5-dihydroxy-7-methoxyflavone; 4H-1-benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-; 7-O-methylapigenin; 7-methylapigenin; Apigenin 7-methyl ether; Genkwanin; genkwanin",
            "KEGG: C10046",
            "MetaCyc: CPD-15486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.39,
        "deltagerr": 2.35,
        "formula": "C16H12O5",
        "id": "cpd06936",
        "inchikey": "JPMYFOBNRRGFNO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Genkwanin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.35;1:21:8.74",
        "pkb": "1:5:-5.51;1:8:-8.10;1:10:-6.43;1:14:-4.75;1:21:-6.39",
        "smiles": "COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geraldone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxychrysoeriol; Geraldone",
            "KEGG: C10047"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.69,
        "deltagerr": 2.52,
        "formula": "C16H11O5",
        "id": "cpd06937",
        "inchikey": "OUMMPAFEQHTYIZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Geraldone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.51;1:20:9.20",
        "pkb": "1:3:-5.50;1:10:-7.94;1:13:-7.98;1:19:-4.77;1:20:-5.53",
        "smiles": "COc1cc(-c2cc(=O)c3ccc([O-])cc3o2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginkgetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amentoflavone 7,4'-dimethyl ether; Ginkgetin",
            "KEGG: C10048"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.04,
        "deltagerr": 5.05,
        "formula": "C32H21O10",
        "id": "cpd06938",
        "inchikey": "AIFCFBUSLAEIBR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "Ginkgetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.23;1:16:8.09;1:33:8.84;1:40:7.31",
        "pkb": "1:4:-5.35;1:13:-7.80;1:16:-6.37;1:20:-4.45;1:28:-5.82;1:33:-6.39;1:40:-6.43;1:41:-4.92",
        "smiles": "COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c([O-])cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glepidotin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(3,3-DMA)galangin; 8-(3,3-Dimethylallyl)galangin; 8-Prenylgalangin; Glepidotin A",
            "KEGG: C10049"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.28,
        "deltagerr": 2.61,
        "formula": "C20H17O5",
        "id": "cpd06939",
        "inchikey": "WCSHKPNHOSDFGK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Glepidotin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.92;1:14:6.22;1:17:9.96",
        "pkb": "1:4:-5.46;1:11:-8.88;1:13:-6.40;1:14:-7.75;1:17:-3.75",
        "smiles": "CC(C)=CCc1c([O-])cc(O)c2c(=O)c(O)c(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gossypetin 8-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Gossypetin 8-rhamnoside",
            "KEGG: C10050"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -338.81,
        "deltagerr": 3.55,
        "formula": "C21H19O12",
        "id": "cpd06940",
        "inchikey": "LXSRQKADIMPZPQ-QBURSZLVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "Gossypetin 8-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.78;1:15:8.10;1:17:6.76;1:23:12.79;1:28:13.40;1:31:12.12;1:32:14.76;1:33:10.24",
        "pkb": "1:13:-6.33;1:15:-6.86;1:17:-4.02;1:23:-3.95;1:28:-3.68;1:31:-6.32;1:32:-3.61;1:33:-6.74",
        "smiles": "C[C@@H]1O[C@@H](Oc2c([O-])cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gossypin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gossypetin 8-O-glucoside; Gossypin",
            "KEGG: C10051"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -375.04,
        "deltagerr": 3.58,
        "formula": "C21H19O13",
        "id": "cpd06941",
        "inchikey": "SJRXVLUZMMDCNG-KKPQBLLMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "Gossypin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.78;1:15:8.10;1:17:6.76;1:24:12.77;1:29:13.35;1:31:12.11;1:32:14.74;1:34:10.24",
        "pkb": "1:13:-6.33;1:15:-6.86;1:17:-4.02;1:24:-3.95;1:29:-3.68;1:31:-6.32;1:32:-3.65;1:34:-6.74",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Athyriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-1,6,7-trihydroxyxanthone; Athyriol",
            "KEGG: C10052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.55,
        "deltagerr": 3.04,
        "formula": "C14H10O6",
        "id": "cpd06942",
        "inchikey": "IFNAQIAMTNJLIF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Athyriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.45;1:19:12.00;1:20:7.48",
        "pkb": "1:5:-3.73;1:8:-8.01;1:10:-5.43;1:15:-4.91;1:19:-6.28;1:20:-7.33",
        "smiles": "COc1cc(O)c2c(=O)c3cc(O)c(O)cc3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bellidifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-1,5,8-trihydroxyxanthone; Bellidifolin",
            "KEGG: C10053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.55,
        "deltagerr": 3.04,
        "formula": "C14H10O6",
        "id": "cpd06943",
        "inchikey": "JDIORNFCMMYMLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Bellidifolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.99;1:17:8.61;1:20:10.29",
        "pkb": "1:3:-3.78;1:10:-8.18;1:12:-5.43;1:14:-4.91;1:17:-6.29;1:20:-5.59",
        "smiles": "COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calophyllin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone; Calophyllin B",
            "KEGG: C10054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.4,
        "deltagerr": 2.96,
        "formula": "C18H16O4",
        "id": "cpd06944",
        "inchikey": "APHJPNXEBUUMKB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Calophyllin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.62;1:17:8.50",
        "pkb": "1:5:-3.80;1:8:-8.01;1:12:-6.42;1:17:-5.67",
        "smiles": "CC(C)=CCc1ccc2c(=O)c3c(O)cccc3oc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrocycloguanandin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrocycloguanandin",
            "KEGG: C10055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.71,
        "deltagerr": 4.27,
        "formula": "C18H14O4",
        "id": "cpd06945",
        "inchikey": "WTSFSOWKXDTLJX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Dehydrocycloguanandin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:8.41",
        "pkb": "1:4:-3.78;1:6:-5.09;1:14:-8.02;1:22:-5.67",
        "smiles": "CC1(C)C=Cc2ccc3c(=O)c4c(O)cccc4oc3c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylbellidifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5,8-Tetrahydroxyxanthone; 1,3,5,8-tetrahydroxyxanthone; Demethylbellidifolin",
            "KEGG: C10056",
            "MetaCyc: CPD-6885",
            "PlantCyc: CPD-6885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.2,
        "deltagerr": 3.03,
        "formula": "C13H8O6",
        "id": "cpd06946",
        "inchikey": "MPXAWSABMVLIBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Demethylbellidifolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.16;1:14:7.44;1:17:8.31;1:19:10.32",
        "pkb": "1:3:-3.82;1:10:-8.15;1:12:-5.38;1:14:-6.69;1:17:-6.29;1:19:-5.59",
        "smiles": "O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hinokiflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hinokiflavone",
            "KEGG: C10057"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -178.36,
        "deltagerr": 5.11,
        "formula": "C30H16O10",
        "id": "cpd06947",
        "inchikey": "WTDHMFBJQJSTMH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "Hinokiflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.20;1:15:3.87;1:27:10.53;1:39:8.22;1:40:6.47",
        "pkb": "1:5:-5.10;1:8:-6.75;1:13:-3.75;1:15:-8.06;1:27:-6.39;1:29:-5.69;1:39:-6.37;1:40:-7.68",
        "smiles": "O=c1cc(-c2ccc(Oc3c([O-])cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinatin; Hispidulin; Scutellarein 6-methyl ether",
            "KEGG: C10058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -132.87,
        "deltagerr": 2.5,
        "formula": "C16H12O6",
        "id": "cpd06948",
        "inchikey": "IHFBPDAQLQOCBX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Dinatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:8.41;1:15:7.09;1:22:9.01",
        "pkb": "1:5:-5.52;1:8:-5.52;1:10:-8.11;1:13:-4.81;1:15:-6.83;1:22:-6.39",
        "smiles": "COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Deoxyjacareubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxyjacareubin",
            "KEGG: C10059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.19,
        "deltagerr": 4.28,
        "formula": "C18H14O5",
        "id": "cpd06949",
        "inchikey": "NHNIESSJWQBRJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "6-Deoxyjacareubin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.41;1:21:7.72",
        "pkb": "1:6:-3.77;1:8:-8.03;1:10:-5.50;1:15:-4.98;1:21:-6.36",
        "smiles": "CC1(C)C=Cc2c(cc3oc4c(O)cccc4c(=O)c3c2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dimethoxy-1,6-dihydroxyxanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dimethoxy-1,6-dihydroxyxanthone",
            "KEGG: C10060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.9,
        "deltagerr": 3.11,
        "formula": "C15H12O6",
        "id": "cpd06950",
        "inchikey": "VKZMZDFCRUHZNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "3,5-Dimethoxy-1,6-dihydroxyxanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.55;1:20:7.84",
        "pkb": "1:5:-3.75;1:8:-8.02;1:10:-5.43;1:15:-4.70;1:18:-5.29;1:20:-6.13",
        "smiles": "COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Euxanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-Dihydroxyxanthone; Euxanthone",
            "KEGG: C10061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.24,
        "deltagerr": 2.86,
        "formula": "C13H8O4",
        "id": "cpd06951",
        "inchikey": "KDXFPEKLLFWHMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Euxanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.33;1:17:9.20",
        "pkb": "1:3:-3.75;1:10:-8.01;1:12:-5.67;1:17:-5.94",
        "smiles": "O=c1c2cc(O)ccc2oc2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gambogic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambogic acid",
            "KEGG: C10062"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H43O8",
        "id": "cpd06952",
        "inchikey": "GEZHEQNLKAOMCA-OAWOWVGUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "Gambogic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.56;1:20:14.58;1:31:8.58",
        "pkb": "1:12:-5.35;1:14:-4.14;1:21:-8.50;1:23:-7.77;1:31:-5.20;1:32:-4.79",
        "smiles": "CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)OC2(C/C=C(/C)C(=O)[O-])C4=O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gartanin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone; Gartanin",
            "KEGG: C10063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.52,
        "deltagerr": 3.46,
        "formula": "C23H24O6",
        "id": "cpd06953",
        "inchikey": "OJXQLGQIDIPMTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "Gartanin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.98;1:16:7.12;1:20:10.31;1:24:8.23",
        "pkb": "1:6:-3.82;1:8:-8.15;1:10:-5.44;1:16:-6.79;1:20:-5.59;1:24:-6.29",
        "smiles": "CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentiacaulein",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,8-Dihydroxy-1,6-dimethoxyxanthone; Gentiacaulein",
            "KEGG: C10064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.9,
        "deltagerr": 3.11,
        "formula": "C15H12O6",
        "id": "cpd06954",
        "inchikey": "WYOSCUWDVFHQFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Gentiacaulein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.68;1:18:8.27",
        "pkb": "1:5:-3.71;1:8:-8.24;1:10:-5.24;1:14:-5.08;1:18:-5.43;1:20:-4.66",
        "smiles": "COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentisein",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,7-Trihydroxyxanthone; 1,3,7-trihydroxyxanthone; Gentisein",
            "KEGG: C10065",
            "MetaCyc: CPD-6883",
            "PlantCyc: CPD-6883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.72,
        "deltagerr": 2.92,
        "formula": "C13H8O5",
        "id": "cpd06955",
        "inchikey": "JJUNZBRHHGLJQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Gentisein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.84;1:14:7.54;1:18:9.44",
        "pkb": "1:3:-3.76;1:10:-8.00;1:12:-5.38;1:14:-6.69;1:18:-5.94",
        "smiles": "O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentisin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-Dihydroxy-3-methoxyxanthone; Gentisin",
            "KEGG: C10066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.07,
        "deltagerr": 2.94,
        "formula": "C14H10O5",
        "id": "cpd06956",
        "inchikey": "XOXYHGOIRWABTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Gentisin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.26;1:19:9.18",
        "pkb": "1:5:-3.73;1:8:-8.02;1:10:-5.43;1:15:-4.91;1:19:-5.94",
        "smiles": "COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irisxanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: Irisxanthone",
            "KEGG: C10067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -312.61,
        "deltagerr": 3.86,
        "formula": "C20H19O11",
        "id": "cpd06957",
        "inchikey": "MTQVPZUZBBTLNO-HSLVGEKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "Irisxanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:8.84;1:16:7.06;1:24:13.48;1:25:8.00;1:29:14.48;1:30:12.59;1:31:15.09",
        "pkb": "1:5:-3.82;1:8:-5.49;1:16:-6.79;1:24:-3.70;1:25:-6.13;1:29:-3.65;1:30:-3.64;1:31:-2.98",
        "smiles": "COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])cc3oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxykaempferol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxykaempferol",
            "KEGG: C10068"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.08,
        "deltagerr": 2.72,
        "formula": "C15H9O7",
        "id": "cpd06958",
        "inchikey": "LFPHMXIOQBBTSS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "6-Hydroxykaempferol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.97;1:13:10.48;1:14:13.42;1:16:6.56;1:22:8.68",
        "pkb": "1:5:-5.44;1:8:-8.90;1:10:-6.73;1:13:-3.99;1:14:-6.59;1:16:-8.04;1:22:-6.41",
        "smiles": "O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoathyriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methoxy-1,3,7-trihydroxyxanthone; Isoathyriol",
            "KEGG: C10069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.55,
        "deltagerr": 3.04,
        "formula": "C14H10O6",
        "id": "cpd06959",
        "inchikey": "DHIJSMOHBJPOJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Isoathyriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.01;1:14:7.55;1:19:9.71",
        "pkb": "1:3:-3.74;1:10:-8.01;1:12:-5.38;1:14:-6.69;1:18:-4.96;1:19:-5.08",
        "smiles": "COc1cc2oc3cc(O)cc(O)c3c(=O)c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isogentisin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dihydroxy--7-methoxyxanthone; Isogentisin",
            "KEGG: C10070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.07,
        "deltagerr": 2.94,
        "formula": "C14H10O5",
        "id": "cpd06960",
        "inchikey": "FVIYCYAHKMJVJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Isogentisin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.15;1:14:7.55",
        "pkb": "1:3:-3.72;1:10:-8.01;1:12:-5.38;1:14:-6.69;1:18:-4.87",
        "smiles": "COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Isomangostin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Isomangostin",
            "KEGG: C10071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.92,
        "deltagerr": 4.43,
        "formula": "C24H26O6",
        "id": "cpd06961",
        "inchikey": "JUHXHWKPHWGZKL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "1-Isomangostin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.53;1:26:8.14",
        "pkb": "1:6:-5.25;1:7:-3.71;1:10:-8.08;1:16:-6.73;1:24:-4.67;1:26:-6.14",
        "smiles": "COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyluteolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,3',4'-Pentahydroxyflavone; 6-Hydroxyluteolin",
            "KEGG: C10072"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.3,
        "deltagerr": 2.82,
        "formula": "C15H9O7",
        "id": "cpd06962",
        "inchikey": "VYAKIUWQLHRZGK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "6-Hydroxyluteolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.19;1:13:13.26;1:15:6.75;1:21:12.12;1:22:8.86",
        "pkb": "1:5:-5.37;1:8:-8.11;1:10:-6.71;1:13:-6.59;1:15:-8.02;1:21:-6.32;1:22:-6.72",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hyperin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyperin; Quercetin 3-galactoside; hyperasid; hyperosid; hyperoside; quercetin 3-galactoside; quercetin-3-O-galactoside",
            "KEGG: C10073",
            "MetaCyc: CPD-13509"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -335.56,
        "deltagerr": 3.42,
        "formula": "C21H19O12",
        "id": "cpd06963",
        "inchikey": "OVSQVDMCBVZWGM-DTGCRPNFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Hyperin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:11.84;1:23:7.87;1:26:12.42;1:27:8.66;1:28:6.37;1:31:14.42;1:32:13.23;1:33:15.03",
        "pkb": "1:20:-6.32;1:23:-6.40;1:26:-3.95;1:27:-6.74;1:28:-7.70;1:31:-3.68;1:32:-3.65;1:33:-2.98",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jacareubin",
        "abstract_compound": null,
        "aliases": [
            "Name: Jacareubin",
            "KEGG: C10074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.67,
        "deltagerr": 4.33,
        "formula": "C18H14O6",
        "id": "cpd06964",
        "inchikey": "UCLUVPCGXYTYEK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Jacareubin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.36;1:21:11.02;1:24:7.47",
        "pkb": "1:6:-3.78;1:8:-8.01;1:10:-5.50;1:15:-4.98;1:21:-6.69;1:24:-7.32",
        "smiles": "CC1(C)C=Cc2c(cc3oc4c(O)c(O)ccc4c(=O)c3c2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lancerin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-C-Glucosyl-1,3,7-trihydroxyxanthone; Lancerin",
            "KEGG: C10075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -296.48,
        "deltagerr": 3.65,
        "formula": "C19H18O10",
        "id": "cpd06965",
        "inchikey": "JUZGXATTXYZBGK-HBVDJMOISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "Lancerin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.14;1:19:8.78;1:24:9.39;1:25:12.58;1:26:14.48;1:27:13.47;1:29:15.09",
        "pkb": "1:10:-3.77;1:16:-6.79;1:19:-5.38;1:24:-5.94;1:25:-3.70;1:26:-3.65;1:27:-3.64;1:29:-2.98",
        "smiles": "O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Macluraxanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyblancoxanthone; Macluraxanthone",
            "KEGG: C10076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.16,
        "deltagerr": 4.44,
        "formula": "C23H22O6",
        "id": "cpd06966",
        "inchikey": "XRVLGJCHUWXTDX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Macluraxanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.33;1:26:11.01;1:28:7.46",
        "pkb": "1:6:-3.79;1:8:-4.99;1:17:-5.50;1:19:-8.02;1:26:-6.69;1:28:-7.32",
        "smiles": "C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chinomin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chinomin; Mangiferin",
            "KEGG: C10077"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.26,
        "deltagerr": 3.86,
        "formula": "C19H17O11",
        "id": "cpd06967",
        "inchikey": "AEDDIBAIWPIIBD-ZJKJAXBQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Chinomin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:8.80;1:16:6.98;1:23:13.50;1:24:11.90;1:25:7.67;1:28:14.48;1:29:12.67;1:30:15.09",
        "pkb": "1:8:-5.48;1:16:-6.79;1:23:-3.70;1:24:-6.28;1:25:-7.33;1:28:-3.65;1:29:-3.64;1:30:-2.98",
        "smiles": "O=c1c2cc(O)c(O)cc2oc2cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hypolaetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,8,3',4'-pentahydroxyflavone; 8-Hydroxyluteolin; 8-hydroxy-luteolin; Hypolaetin; hypotaetin",
            "KEGG: C10078",
            "MetaCyc: CPD-16763"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.3,
        "deltagerr": 2.82,
        "formula": "C15H9O7",
        "id": "cpd06968",
        "inchikey": "ASOIXDIITRKTOX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Hypolaetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.41;1:13:13.74;1:15:6.79;1:21:12.15;1:22:9.01",
        "pkb": "1:5:-5.44;1:8:-8.11;1:10:-6.30;1:13:-5.41;1:15:-8.02;1:21:-6.32;1:22:-6.72",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,2',4',5'-Pentahydroxyflavone; Isoetin",
            "KEGG: C10079"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.3,
        "deltagerr": 2.82,
        "formula": "C15H9O7",
        "id": "cpd06969",
        "inchikey": "DSNIERNBMAVNJI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Isoetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.02;1:14:6.57;1:18:8.68;1:21:13.77;1:22:9.89",
        "pkb": "1:3:-5.39;1:10:-8.09;1:12:-6.37;1:14:-7.68;1:18:-6.18;1:21:-6.25;1:22:-6.43",
        "smiles": "O=c1cc(-c2cc(O)c(O)cc2O)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mangostin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mangostin",
            "KEGG: C10080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.87,
        "deltagerr": 3.48,
        "formula": "C24H26O6",
        "id": "cpd06970",
        "inchikey": "GNRIZKKCNOBBMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Mangostin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:7.94;1:21:9.04;1:26:7.24",
        "pkb": "1:5:-3.74;1:10:-8.01;1:13:-4.94;1:17:-6.14;1:21:-5.43;1:26:-6.74",
        "smiles": "COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesuaxanthone A",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Dihydroxy-3-methoxyxanthone; Mesuaxanthone A",
            "KEGG: C10081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.07,
        "deltagerr": 2.94,
        "formula": "C14H10O5",
        "id": "cpd06971",
        "inchikey": "IQIGECASJMDDMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Mesuaxanthone A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.48;1:17:7.75",
        "pkb": "1:3:-3.77;1:10:-8.02;1:12:-5.43;1:14:-4.91;1:17:-6.36",
        "smiles": "COc1cc(O)c2c(=O)c3cccc(O)c3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesuaxanthone B",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5,6-Trihydroxyxanthone; Mesuaxanthone B",
            "KEGG: C10082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.72,
        "deltagerr": 2.92,
        "formula": "C13H8O5",
        "id": "cpd06972",
        "inchikey": "QVQLOWQNIFSVLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Mesuaxanthone B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:11.00;1:15:7.49;1:17:8.48",
        "pkb": "1:5:-3.81;1:8:-7.99;1:12:-6.68;1:15:-7.32;1:17:-5.67",
        "smiles": "O=c1c2ccc(O)c(O)c2oc2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Methylswertianin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Dihydroxy-2,6-dimethoxyxanthone; 2-O-Methylswertianin",
            "KEGG: C10083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.9,
        "deltagerr": 3.11,
        "formula": "C15H12O6",
        "id": "cpd06973",
        "inchikey": "PUECEVJMPDNNHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "2-O-Methylswertianin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.03;1:17:8.19",
        "pkb": "1:5:-3.70;1:8:-8.19;1:10:-4.81;1:14:-5.21;1:17:-5.43;1:20:-4.63",
        "smiles": "COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isorhamnetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-methoxyquercetin; 3-Methylquercetin; 3-methylquercetin; Isorhamnetin; Quercetin 3'-methyl ether; isorhamnetin",
            "AraCyc: CPD-8004",
            "BrachyCyc: CPD-8004",
            "KEGG: C10084",
            "MaizeCyc: CPD-8004",
            "MetaCyc: CPD-8004"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.43,
        "deltagerr": 2.73,
        "formula": "C16H11O7",
        "id": "cpd06974",
        "inchikey": "IZQSVPBOUDKVDZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Isorhamnetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.91;1:13:10.63;1:15:6.38;1:22:8.97",
        "pkb": "1:5:-5.56;1:8:-8.88;1:10:-6.40;1:13:-3.95;1:15:-7.70;1:21:-4.79;1:22:-5.55",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morellin",
        "abstract_compound": null,
        "aliases": [
            "Name: Morellin",
            "KEGG: C10085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H36O7",
        "id": "cpd06975",
        "inchikey": "COQAPWLZSHQTKA-BUZUJXMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "Morellin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.58;1:29:8.58",
        "pkb": "1:9:-3.97;1:14:-8.59;1:19:-5.42;1:23:-7.81;1:29:-5.20;1:30:-4.92;1:40:-4.47",
        "smiles": "CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5CC1C(C)(C)OC4(C/C=C(/C)C=O)C5=O)C3=O)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norathyriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,6,7-Tetrahydroxyxanthone; 1,3,6,7-tetrahydroxyxanthone; Norathyriol",
            "KEGG: C10086",
            "MetaCyc: CPD-6884",
            "PlantCyc: CPD-6884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.2,
        "deltagerr": 3.03,
        "formula": "C13H8O6",
        "id": "cpd06976",
        "inchikey": "ZHTQCPCDXKMMLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Norathyriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.20;1:14:7.85;1:18:7.25;1:19:12.00",
        "pkb": "1:3:-3.77;1:10:-7.98;1:12:-5.38;1:14:-6.69;1:18:-7.33;1:19:-6.28",
        "smiles": "O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norlichexanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one; 1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one; Norlichexanthone; norlichexanthone",
            "KEGG: C10087",
            "MetaCyc: CPD-17790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.35,
        "deltagerr": 3.01,
        "formula": "C14H10O5",
        "id": "cpd06977",
        "inchikey": "AQZHBCDRWFMXIN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Norlichexanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.26;1:18:9.21;1:19:7.87",
        "pkb": "1:3:-3.78;1:10:-7.97;1:14:-6.99;1:18:-5.38;1:19:-6.69",
        "smiles": "Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norswertianin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,6,8-Tetrahydroxyxanthone; Norswertianin",
            "KEGG: C10088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.2,
        "deltagerr": 3.03,
        "formula": "C13H8O6",
        "id": "cpd06978",
        "inchikey": "RVOUOPDWADMVBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Norswertianin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.25;1:15:7.46;1:17:8.46;1:19:12.15",
        "pkb": "1:5:-3.77;1:8:-8.15;1:10:-5.38;1:15:-6.69;1:17:-6.00;1:19:-6.27",
        "smiles": "O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norswertianolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Norswertianolin",
            "KEGG: C10089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -319.68,
        "deltagerr": 3.67,
        "formula": "C19H18O11",
        "id": "cpd06979",
        "inchikey": "MYWLBRTZOYHDOU-FJMCMGCSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Norswertianolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.29;1:20:9.18;1:24:12.20;1:25:7.43;1:28:14.42;1:29:13.20;1:30:15.03",
        "pkb": "1:5:-3.82;1:13:-6.30;1:20:-5.38;1:24:-3.95;1:25:-6.69;1:28:-3.68;1:29:-3.65;1:30:-2.98",
        "smiles": "O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psorospermin",
        "abstract_compound": null,
        "aliases": [
            "Name: Psorospermin",
            "KEGG: C10090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.99,
        "deltagerr": 4.97,
        "formula": "C19H16O6",
        "id": "cpd06980",
        "inchikey": "BBNDPXOGORGETN-AUUYWEPGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Psorospermin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:7.88",
        "pkb": "1:4:-3.62;1:10:-5.32;1:13:-4.77;1:15:-8.09;1:21:-6.37;1:23:-4.21",
        "smiles": "COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@H]([C@@]1(C)CO1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Swerchirin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dimethoxy-1,8-dihydroxyxanthone; 5-O-Methylbellidifolin; Swerchirin",
            "KEGG: C10091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.9,
        "deltagerr": 3.11,
        "formula": "C15H12O6",
        "id": "cpd06981",
        "inchikey": "GNSHHHWDGOHNPC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Swerchirin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:9.01;1:19:8.18",
        "pkb": "1:4:-3.75;1:8:-5.25;1:11:-8.19;1:13:-5.60;1:19:-5.43;1:20:-4.67",
        "smiles": "COc1cc(O)c2c(=O)c3c(O)ccc(OC)c3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Swertianin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,8-Trihydroxy-6-methoxyxanthone; Swertianin",
            "KEGG: C10092"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.55,
        "deltagerr": 3.04,
        "formula": "C14H10O6",
        "id": "cpd06982",
        "inchikey": "BDBVOZGRVBXANN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Swertianin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.07;1:19:8.74;1:20:12.13",
        "pkb": "1:3:-3.73;1:10:-8.18;1:12:-5.43;1:14:-4.91;1:19:-6.00;1:20:-6.27",
        "smiles": "COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Swertianolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bellidifolin-8-O-glucoside; Swertianolin",
            "KEGG: C10093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -305.03,
        "deltagerr": 3.71,
        "formula": "C20H20O11",
        "id": "cpd06983",
        "inchikey": "XMVBNLMKPMPWAX-DIKOWXHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Swertianolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.98;1:20:8.60;1:24:12.20;1:28:14.42;1:30:13.20;1:31:15.03",
        "pkb": "1:5:-3.72;1:13:-6.30;1:17:-4.50;1:20:-5.43;1:24:-3.95;1:28:-3.68;1:30:-3.65;1:31:-2.98",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,5-Trihydroxyxanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5-Trihydroxyxanthone; 1,3,5-trihydroxyxanthone",
            "KEGG: C10094",
            "MetaCyc: CPD-6882",
            "PlantCyc: CPD-6882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.72,
        "deltagerr": 2.92,
        "formula": "C13H8O5",
        "id": "cpd06984",
        "inchikey": "XESIWQIMUSNPRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "1,3,5-Trihydroxyxanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.18;1:14:7.38;1:17:8.04",
        "pkb": "1:3:-3.81;1:10:-7.99;1:12:-5.38;1:14:-6.69;1:17:-6.36",
        "smiles": "O=c1c2cccc(O)c2oc2cc(O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tripteroside",
        "abstract_compound": null,
        "aliases": [
            "Name: Norathyriol-6-O-beta-D-glucoside; Tripteroside",
            "KEGG: C10095"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -319.68,
        "deltagerr": 3.67,
        "formula": "C19H18O11",
        "id": "cpd06985",
        "inchikey": "DSJIWZUDANJKCU-LQDZTQBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Tripteroside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.97;1:15:7.55;1:18:9.61;1:25:12.20;1:28:14.42;1:29:13.20;1:30:15.03",
        "pkb": "1:5:-3.77;1:10:-5.38;1:15:-6.69;1:18:-5.10;1:25:-3.95;1:28:-3.68;1:29:-3.65;1:30:-2.98",
        "smiles": "O=c1c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2cc(O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoscutellarein",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxyapigenin; Isoscutellarein",
            "KEGG: C10097"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.82,
        "deltagerr": 2.64,
        "formula": "C15H9O6",
        "id": "cpd06986",
        "inchikey": "NXHQVROAKYDSNW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Isoscutellarein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.42;1:13:13.73;1:15:6.79;1:21:9.02",
        "pkb": "1:5:-5.44;1:8:-8.11;1:10:-6.30;1:13:-5.41;1:15:-8.02;1:21:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c(O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferide",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferide; Kaempferol 4'-methyl ether; Kempferide; kaempferide",
            "KEGG: C10098",
            "MetaCyc: CPD-7252"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.95,
        "deltagerr": 2.59,
        "formula": "C16H11O6",
        "id": "cpd06987",
        "inchikey": "SQFSKOYWJBQGKQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Kaempferide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.95;1:14:6.38;1:15:9.65",
        "pkb": "1:3:-5.56;1:10:-8.89;1:12:-6.40;1:14:-7.70;1:15:-3.89;1:21:-4.74",
        "smiles": "COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kuwanone G",
        "abstract_compound": null,
        "aliases": [
            "Name: Kuwanone G",
            "KEGG: C10099"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -201.2,
        "deltagerr": 4.79,
        "formula": "C40H35O11",
        "id": "cpd06988",
        "inchikey": "APPXYONGBIXGRO-AIQWNVMPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.0,
        "name": "Kuwanone G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.72;1:17:7.54;1:22:9.54;1:25:10.01;1:35:6.33;1:38:8.01;1:45:8.44;1:51:9.05",
        "pkb": "1:14:-4.91;1:17:-6.63;1:22:-5.72;1:25:-5.67;1:35:-7.74;1:38:-6.38;1:45:-6.25;1:51:-6.09",
        "smiles": "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c([O-])cc(O)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kuwanone H",
        "abstract_compound": null,
        "aliases": [
            "Name: Kuwanone H",
            "KEGG: C10100"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -176.36,
        "deltagerr": 5.09,
        "formula": "C45H43O11",
        "id": "cpd06989",
        "inchikey": "DKBPTKFKCCNXNH-QXGWMLRCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "Kuwanone H",
        "notes": [
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        "pka": "1:14:9.49;1:18:7.45;1:27:10.70;1:30:9.94;1:40:6.32;1:43:7.96;1:50:8.40;1:56:9.02",
        "pkb": "1:14:-4.96;1:18:-6.68;1:27:-5.72;1:30:-5.67;1:40:-7.74;1:43:-6.38;1:50:-6.25;1:56:-6.09",
        "smiles": "CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c([O-])cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-usnate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Usnic acid; (S)-Usnate; (S)-Usnic acid; (S)-usnate; usnein; usniacin; usnic acid; usninsaeure; usno",
            "KEGG: C10101",
            "MetaCyc: CPD-7411",
            "PlantCyc: CPD-7411"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.36,
        "deltagerr": 4.06,
        "formula": "C18H15O7",
        "id": "cpd06990",
        "inchikey": "WEYVVCKOOFYHRW-GOSISDBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "(S)-usnate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:7.16;1:10:9.28;1:11:16.49;1:24:3.96",
        "pkb": "1:6:-7.24;1:10:-5.44;1:12:-7.70;1:13:-5.37;1:23:-8.54;1:24:-7.63",
        "smiles": "CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lucenin-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Lucenin-2; Luteolin 6,8-di-C-glucoside",
            "KEGG: C10102"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -488.34,
        "deltagerr": 4.69,
        "formula": "C27H29O16",
        "id": "cpd06991",
        "inchikey": "ZLPSOQFIIQIIAX-VQVVXJKKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "Lucenin-2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.63;1:18:5.74;1:28:13.07;1:33:14.49;1:35:8.74;1:38:11.98;1:39:12.58;1:40:13.92",
        "pkb": "1:13:-7.89;1:18:-6.48;1:28:-3.70;1:33:-3.65;1:35:-6.32;1:38:-6.72;1:39:-3.70;1:40:-3.65",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteolin 7-O-(6''-malonylglucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteolin 7-O-(6''-malonylglucoside)",
            "KEGG: C10103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -421.28,
        "deltagerr": 3.24,
        "formula": "C24H21O14",
        "id": "cpd06992",
        "inchikey": "RNDGJCZQVKFBPI-ASDZUOGYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 533.0,
        "name": "Luteolin 7-O-(6''-malonylglucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.30;1:23:11.88;1:26:12.45;1:27:8.72;1:30:14.74;1:31:13.25;1:37:3.37",
        "pkb": "1:12:-6.43;1:20:-4.40;1:23:-6.32;1:26:-3.95;1:27:-6.72;1:30:-3.68;1:31:-3.65",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methoxyluteolin 7-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methoxyluteolin 7-rhamnoside",
            "KEGG: C10104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -294.6,
        "deltagerr": 3.43,
        "formula": "C22H22O11",
        "id": "cpd06993",
        "inchikey": "UXCXDWDJBSJZOU-CKPDRDNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "6-Methoxyluteolin 7-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.83;1:25:12.46;1:28:11.88;1:30:14.76;1:31:8.77;1:32:13.30",
        "pkb": "1:8:-5.57;1:13:-5.06;1:21:-4.28;1:25:-3.95;1:28:-6.32;1:30:-3.68;1:31:-6.72;1:32:-3.61",
        "smiles": "COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,4',5,7-pentahydroxyflavone; 3,5,7,2',4'-Pentahydroxyflavone; C.I.Natural Yellow 8; Morin; morin",
            "KEGG: C10105",
            "MetaCyc: CPD-19531"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.08,
        "deltagerr": 2.72,
        "formula": "C15H9O7",
        "id": "cpd06994",
        "inchikey": "YXOLAZRVSSWPPT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Morin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.66;1:13:11.47;1:15:6.37;1:19:8.27;1:22:9.46",
        "pkb": "1:5:-5.46;1:8:-8.88;1:10:-6.40;1:13:-4.06;1:15:-7.70;1:19:-6.27;1:22:-6.11",
        "smiles": "O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morusin",
        "abstract_compound": null,
        "aliases": [
            "Name: Morusin",
            "KEGG: C10106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.93,
        "deltagerr": 3.7,
        "formula": "C25H24O6",
        "id": "cpd06995",
        "inchikey": "XFFOMNJIDRDDLQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Morusin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.46;1:25:8.24;1:31:9.63",
        "pkb": "1:4:-5.56;1:11:-8.22;1:13:-6.40;1:14:-4.81;1:25:-6.25;1:31:-6.09",
        "smiles": "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,3',4',5'-Hexahydroxyflavone; Myricetin; cannabiscetin; myricetin; myricetol; myricitin",
            "AraCyc: MYRICETIN",
            "BrachyCyc: MYRICETIN",
            "CornCyc: MYRICETIN",
            "KEGG: C10107",
            "MetaCyc: MYRICETIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.56,
        "deltagerr": 2.9,
        "formula": "C15H9O8",
        "id": "cpd06996",
        "inchikey": "IKMDFBPHZNJCSN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Myricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.72;1:14:6.37;1:15:10.14;1:21:11.38;1:22:14.72;1:23:8.35",
        "pkb": "1:3:-5.45;1:10:-8.88;1:12:-6.40;1:14:-7.70;1:15:-4.05;1:21:-6.03;1:22:-6.03;1:23:-7.05",
        "smiles": "O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myricitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Myricetin 3-O-rhamnoside; Myricitrin",
            "KEGG: C10108"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -338.81,
        "deltagerr": 3.55,
        "formula": "C21H19O12",
        "id": "cpd06997",
        "inchikey": "DCYOADKBABEMIQ-OWMUPTOHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Myricitrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.23;1:8:13.85;1:10:13.16;1:27:11.04;1:28:14.80;1:31:7.74;1:32:8.35;1:33:6.37",
        "pkb": "1:5:-3.95;1:8:-3.68;1:10:-3.61;1:27:-6.03;1:28:-6.03;1:31:-6.40;1:32:-7.06;1:33:-7.70",
        "smiles": "C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neocarlinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Neocarlinoside",
            "KEGG: C10109"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -450.12,
        "deltagerr": 4.56,
        "formula": "C26H27O15",
        "id": "cpd06998",
        "inchikey": "XBGYTZHKGMCEGE-LQYCTPBQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "Neocarlinoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.63;1:14:5.74;1:19:12.58;1:33:13.09;1:35:8.74;1:38:13.65;1:39:11.98;1:40:14.85",
        "pkb": "1:13:-7.89;1:14:-6.48;1:19:-3.70;1:33:-3.70;1:35:-6.32;1:38:-3.65;1:39:-6.72;1:40:-3.64",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@H]3OC[C@H](O)[C@H](O)[C@H]3O)c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoschaftoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoschaftoside",
            "KEGG: C10110"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -410.64,
        "deltagerr": 4.4,
        "formula": "C26H27O14",
        "id": "cpd06999",
        "inchikey": "MMDUKUSNQNWVET-LQYCTPBQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "Neoschaftoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:5.74;1:14:7.63;1:19:12.36;1:25:13.50;1:33:14.93;1:37:14.18;1:38:8.76;1:39:12.90",
        "pkb": "1:13:-7.89;1:14:-6.48;1:19:-3.70;1:25:-3.64;1:33:-3.70;1:37:-3.65;1:38:-6.39;1:39:-3.64",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3OC[C@H](O)[C@H](O)[C@H]3O)c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nevadensin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-dihydroxy-6,8,4'-trimethoxyflavone; Nevadensin; flavone, 5,7-dihydroxy-4',6,8-trimethoxy-; lysionotin; nebadensin; nevadensin; pedunculin",
            "KEGG: C10111",
            "MetaCyc: CPD-15468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.35,
        "deltagerr": 3.06,
        "formula": "C18H15O7",
        "id": "cpd07000",
        "inchikey": "KRFBMPVGAYGGJE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Nevadensin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:9.17;1:14:6.62",
        "pkb": "1:4:-5.25;1:8:-5.75;1:11:-5.44;1:13:-8.16;1:14:-7.16;1:17:-4.85;1:24:-4.40",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c([O-])c(OC)c3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nobiletin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8,3',4'-Hexamethoxyflavone; Hexamethoxyflavone; Nobiletin",
            "KEGG: C10112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -138.58,
        "deltagerr": 3.79,
        "formula": "C21H22O8",
        "id": "cpd07001",
        "inchikey": "MRIAQLRQZPPODS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Nobiletin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.38;1:8:-4.85;1:10:-8.21;1:12:-6.09;1:14:-5.11;1:16:-5.67;1:26:-4.14;1:27:-4.55",
        "smiles": "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norwogonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,8-Trihydroxyflavone; Norwogonin",
            "KEGG: C10113"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 2.49,
        "formula": "C15H9O5",
        "id": "cpd07002",
        "inchikey": "ZFKKRRMUPBBYRS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Norwogonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.71;1:13:13.72;1:15:6.79",
        "pkb": "1:5:-5.44;1:8:-8.11;1:10:-6.30;1:13:-5.41;1:15:-8.02",
        "smiles": "O=c1cc(-c2ccccc2)oc2c(O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orientin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one; 6C-hexosyl luteolin; 8C-hexosyl luteolin; Luteolin 8-C-glucoside; Orientin; homoorientin; isoorientin; luteolin 6-C-glucoside; luteolin 8-C-glucoside; lutexin; orientin",
            "CornCyc: ISOORIENTIN",
            "KEGG: C10114",
            "MetaCyc: CPD-15083; ISOORIENTIN",
            "PlantCyc: ISOORIENTIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -313.58,
        "deltagerr": 3.48,
        "formula": "C21H19O11",
        "id": "cpd07003",
        "inchikey": "PLAPMLGJVGLZOV-VPRICQMDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Orientin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:6.17;1:19:8.00;1:26:12.02;1:27:8.80;1:28:12.70;1:29:14.48;1:30:13.49;1:32:15.09",
        "pkb": "1:16:-7.79;1:19:-6.38;1:26:-6.32;1:27:-6.72;1:28:-3.70;1:29:-3.65;1:30:-3.64;1:32:-2.98",
        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyayanin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyanin A; Oxyayanin A",
            "KEGG: C10115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.31,
        "deltagerr": 2.98,
        "formula": "C18H16O8",
        "id": "cpd07004",
        "inchikey": "KGJTXYKKHKRNIM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Oxyayanin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:8.50;1:18:11.24;1:23:7.13",
        "pkb": "1:4:-6.72;1:8:-5.37;1:11:-6.25;1:14:-9.90;1:18:-5.06;1:21:-4.89;1:23:-6.45;1:24:-4.41",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)c(OC)cc3O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyayanin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,4'-trimethylquercetagetin; 6-hydroxy-3,7,4'-trimethylquercetin; Oxyanin B; Oxyayanin B",
            "KEGG: C10116",
            "MetaCyc: CPD-14857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.31,
        "deltagerr": 2.98,
        "formula": "C18H16O8",
        "id": "cpd07005",
        "inchikey": "UQBUUCDVKDSHCE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Oxyayanin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.39;1:14:12.49;1:24:9.48",
        "pkb": "1:5:-6.70;1:8:-9.91;1:10:-6.78;1:13:-5.39;1:14:-5.40;1:16:-4.91;1:24:-5.13;1:25:-4.42",
        "smiles": "COc1ccc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pachypodol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pachypodol; Quercetin 3,7,3'-trimethyl ether",
            "KEGG: C10117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.83,
        "deltagerr": 2.82,
        "formula": "C18H16O7",
        "id": "cpd07006",
        "inchikey": "KQFUXLQBMQGNRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Pachypodol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.03;1:23:7.15",
        "pkb": "1:4:-6.71;1:8:-5.36;1:13:-9.89;1:17:-4.88;1:20:-5.55;1:23:-6.45;1:24:-4.40",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Patuletin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methoxyquercetin; Patuletin; Quercetagetin 6-methyl ether; patuletin; petuletin; quercetagetin 6-methyl ether",
            "KEGG: C10118",
            "MetaCyc: CPD-14907"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -201.91,
        "deltagerr": 2.91,
        "formula": "C16H11O8",
        "id": "cpd07007",
        "inchikey": "JMIFIYIEXODVTO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Patuletin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:8.82;1:14:10.24;1:16:8.16;1:23:6.89;1:24:12.82",
        "pkb": "1:5:-5.57;1:8:-5.54;1:10:-8.90;1:13:-4.83;1:14:-4.01;1:16:-6.85;1:23:-6.32;1:24:-6.74",
        "smiles": "COc1c([O-])cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pedalitin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5,6-Tetrahydroxy-7-methoxyflavone; Pedalitin",
            "KEGG: C10119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -172.35,
        "deltagerr": 2.7,
        "formula": "C16H12O7",
        "id": "cpd07008",
        "inchikey": "QWUHUBDKQQPMQG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Pedalitin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.56;1:13:12.72;1:22:12.02;1:23:8.74",
        "pkb": "1:5:-5.52;1:8:-6.76;1:10:-8.12;1:13:-5.40;1:15:-4.79;1:22:-6.32;1:23:-6.72",
        "smiles": "COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinoquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-C-Methylquercetin; Pinoquercetin",
            "KEGG: C10120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.71,
        "deltagerr": 2.88,
        "formula": "C16H11O7",
        "id": "cpd07009",
        "inchikey": "DTFXGVGIKNSCQQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Pinoquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.73;1:14:8.06;1:15:10.39;1:22:6.75;1:23:12.83",
        "pkb": "1:3:-5.44;1:10:-8.88;1:12:-6.38;1:14:-7.68;1:15:-3.94;1:22:-6.32;1:23:-6.74",
        "smiles": "Cc1c([O-])cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,8-Dihydroxyflavone; Primetin",
            "KEGG: C10121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.56,
        "deltagerr": 2.22,
        "formula": "C15H10O4",
        "id": "cpd07010",
        "inchikey": "KYLWJAUHHPTDDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Primetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.95;1:13:10.89",
        "pkb": "1:5:-5.43;1:8:-8.12;1:10:-6.59;1:13:-5.09",
        "smiles": "O=c1cc(-c2ccccc2)oc2c(O)ccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetagetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxyquercetin; 6-hydroxyquercetin; Quercetagetin; quercetagetin",
            "KEGG: C10122",
            "MetaCyc: CPD-14866"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.56,
        "deltagerr": 2.9,
        "formula": "C15H9O8",
        "id": "cpd07011",
        "inchikey": "ZVOLCUVKHLEPEV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Quercetagetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.67;1:14:7.95;1:15:10.17;1:16:13.51;1:22:6.56;1:23:12.72",
        "pkb": "1:3:-5.44;1:10:-8.90;1:12:-6.73;1:14:-8.04;1:15:-4.05;1:16:-6.59;1:22:-6.32;1:23:-6.74",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenocarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenocarpine",
            "KEGG: C10123"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 301.22,
        "deltagerr": 2.75,
        "formula": "C19H25N2O",
        "id": "cpd07012",
        "inchikey": "XNURMNJHFKSULV-DXRVJIQQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Adenocarpine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:9.63;1:15:-2.17",
        "smiles": "O=C(/C=C/c1ccccc1)N1C=C([C@@H]2CCCC[NH2+]2)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alexine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alexine",
            "KEGG: C10124"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -123.66,
        "deltagerr": 1.75,
        "formula": "C8H16NO4",
        "id": "cpd07013",
        "inchikey": "AIQMLBKBQCVDEY-DWOUCZDBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Alexine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.15;1:11:14.72;1:12:14.21;1:13:15.40",
        "pkb": "1:1:8.73;1:10:-3.46;1:11:-3.03;1:12:-3.46;1:13:-2.79",
        "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CC[NH+]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ammodendrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammodendrine; Spherocarpine",
            "KEGG: C10125"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 206.0,
        "deltagerr": 2.47,
        "formula": "C12H21N2O",
        "id": "cpd07014",
        "inchikey": "APKLQIQRPUDADG-GFCCVEGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Ammodendrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:9.63;1:15:-4.71",
        "smiles": "CC(=O)N1C=C([C@H]2CCCC[NH2+]2)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anatabine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Anatabine; 1,2,3,6-tetrahydro-2,3'-bipyridine; Anatabine; anatabine",
            "KEGG: C10126",
            "MetaCyc: CPD-20057"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 182.22,
        "deltagerr": 2.57,
        "formula": "C10H13N2",
        "id": "cpd07015",
        "inchikey": "SOPPBXUYQGUQHE-JTQLQIEISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Anatabine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:8.52;1:8:3.12",
        "smiles": "C1=CC[C@@H](c2cccnc2)[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anibine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anibine",
            "KEGG: C10127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.96,
        "deltagerr": 2.5,
        "formula": "C11H9NO3",
        "id": "cpd07016",
        "inchikey": "WOOQLVPKDONBEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Anibine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:4.21;1:12:-5.57;1:13:-8.10",
        "smiles": "COc1cc(-c2cccnc2)oc(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arecaidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Arecaidine",
            "KEGG: C10128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.5,
        "deltagerr": 2.12,
        "formula": "C7H11NO2",
        "id": "cpd07017",
        "inchikey": "DNJFTXKSFAMXQF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "Arecaidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.59",
        "pkb": "1:5:9.11",
        "smiles": "C[NH+]1CCC=C(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arecoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Arecoline",
            "KEGG: C10129"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 71.83,
        "deltagerr": 2.16,
        "formula": "C8H14NO2",
        "id": "cpd07018",
        "inchikey": "HJJPJSXJAXAIPN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Arecoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:8.23;1:10:-7.83",
        "smiles": "COC(=O)C1=CCC[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astrocasine",
        "abstract_compound": null,
        "aliases": [
            "Name: Astrocasine",
            "KEGG: C10130"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 296.84,
        "deltagerr": 2.83,
        "formula": "C20H27N2O",
        "id": "cpd07019",
        "inchikey": "SYCAKKSJEGVPOL-QXAKKESOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Astrocasine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-0.22;1:18:9.58",
        "smiles": "C[NH+]1CCCC[C@@H]1[C@H]1CC[C@@H]2c3ccccc3C=CC(=O)N2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astrophylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Astrophylline",
            "KEGG: C10131"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 316.48,
        "deltagerr": 2.97,
        "formula": "C19H27N2O",
        "id": "cpd07020",
        "inchikey": "XIZYLQMCWHMQNP-ZHJNCLIFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Astrophylline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-0.20;1:18:10.46",
        "smiles": "O=C(/C=C\\c1ccccc1)N1CCC[C@@H]([C@@H]2CCCC[NH2+]2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Australine",
        "abstract_compound": null,
        "aliases": [
            "Name: Australine",
            "KEGG: C10132"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -123.66,
        "deltagerr": 1.75,
        "formula": "C8H16NO4",
        "id": "cpd07021",
        "inchikey": "AIQMLBKBQCVDEY-OZRXBMAMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Australine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.15;1:11:14.72;1:12:14.21;1:13:15.40",
        "pkb": "1:1:8.73;1:10:-3.46;1:11:-3.03;1:12:-3.46;1:13:-2.79",
        "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CC[NH+]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brunfelsamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Brunfelsamidine",
            "KEGG: C10133"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 31.16,
        "deltagerr": 1.96,
        "formula": "C5H8N3",
        "id": "cpd07022",
        "inchikey": "XVEVWOAHSYZRQE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Brunfelsamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:16.58",
        "pkb": "1:7:-9.77;1:8:11.34",
        "smiles": "NC(=[NH2+])c1cc[nH]c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buchananine",
        "abstract_compound": null,
        "aliases": [
            "Name: Buchananine",
            "KEGG: C10134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.11,
        "deltagerr": 0.91,
        "formula": "C12H15NO7",
        "id": "cpd07023",
        "inchikey": "ASJDJBXXEHTEBW-GPTQDWHKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Buchananine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:10:14.90;1:11:11.30;1:13:13.61",
        "pkb": "1:3:-4.39;1:6:-3.65;1:10:-3.68;1:11:-4.39;1:13:-3.94;1:15:-8.10;1:19:3.24",
        "smiles": "O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carpaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carpaine",
            "KEGG: C10135"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -81.1,
        "deltagerr": 2.46,
        "formula": "C28H52N2O4",
        "id": "cpd07024",
        "inchikey": "AMSCMASJCYVAIF-QCVMBYIASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "Carpaine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:9.90;1:11:-7.22;1:27:9.30;1:30:-7.82",
        "smiles": "C[C@@H]1[NH2+][C@@H]2CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O[C@H]1CC2)[NH2+][C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cassine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cassine",
            "KEGG: C10136"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 303.12,
        "deltagerr": 2.42,
        "formula": "C18H36NO2",
        "id": "cpd07025",
        "inchikey": "QPRMGHKASRLPJP-FGTMMUONSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Cassine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.61;1:20:19.64",
        "pkb": "1:2:10.07;1:11:-2.97;1:21:-7.27",
        "smiles": "CC(=O)CCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Codonopsine",
        "abstract_compound": null,
        "aliases": [
            "Name: Codonopsine",
            "KEGG: C10137"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.14,
        "deltagerr": 2.75,
        "formula": "C14H22NO4",
        "id": "cpd07026",
        "inchikey": "WCNPJVPXLWJQIR-HKSFMPNISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Codonopsine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.21;1:15:14.64",
        "pkb": "1:6:7.68;1:10:-3.47;1:14:-5.82;1:15:-3.43;1:17:-5.12",
        "smiles": "COc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)[NH+]2C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Coniceine",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Coniceine; gamma-coniceine",
            "KEGG: C10138",
            "MetaCyc: CPD-9424",
            "PlantCyc: CPD-9424"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 172.12,
        "deltagerr": 2.2,
        "formula": "C8H16N",
        "id": "cpd07027",
        "inchikey": "PQSOVRNZJIENNW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "gamma-Coniceine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:9.68",
        "smiles": "CCCC1=[NH+]CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cryptophorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cryptophorine",
            "KEGG: C10139"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 326.83,
        "deltagerr": 2.3,
        "formula": "C17H28NO",
        "id": "cpd07028",
        "inchikey": "UIYRNLNPZZABGX-JSWQWYJJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Cryptophorine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.60",
        "pkb": "1:2:9.02;1:12:-2.97",
        "smiles": "CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@H](O)[C@H](C)[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cucurbitine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cucurbitine",
            "KEGG: C10140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.26,
        "deltagerr": 2.27,
        "formula": "C5H10N2O2",
        "id": "cpd07029",
        "inchikey": "DWAKXSZUASEUHH-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Cucurbitine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.69",
        "pkb": "1:5:6.69;1:9:10.68",
        "smiles": "N[C@]1(C(=O)[O-])CC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMJ",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-deoxymannojirimycin; DMJ; Deoxymannojirimycin; deoxymannojirimycin",
            "KEGG: C10141",
            "MetaCyc: CPD-16891"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -19.11,
        "deltagerr": 2.18,
        "formula": "C6H14NO4",
        "id": "cpd07030",
        "inchikey": "LXBIFEVIBLOUGU-KVTDHHQDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "DMJ",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.04;1:8:15.45;1:10:14.87;1:11:12.91",
        "pkb": "1:3:8.06;1:6:-3.47;1:8:-2.78;1:10:-3.61;1:11:-3.34",
        "smiles": "OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioscorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dioscorine",
            "KEGG: C10142"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H20NO2",
        "id": "cpd07031",
        "inchikey": "YBQKKTNDAXVYGX-WZRBSPASSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Dioscorine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:9.31;1:15:-6.85",
        "smiles": "CC1=CC(=O)O[C@@]2(C1)C[C@H]1CC[C@@H]2C[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMDP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dihydroxymethyl-3,4-dihydroxypyrrolidine; DMDP",
            "KEGG: C10143"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -18.43,
        "deltagerr": 2.22,
        "formula": "C6H14NO4",
        "id": "cpd07032",
        "inchikey": "PFYHYHZGDNWFIF-KVTDHHQDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "DMDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.18;1:8:14.94;1:9:14.39;1:11:15.58",
        "pkb": "1:3:8.88;1:6:-3.46;1:8:-2.78;1:9:-3.46;1:11:-2.78",
        "smiles": "OC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fagomine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fagomine",
            "KEGG: C10144"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.41,
        "deltagerr": 2.1,
        "formula": "C6H14NO3",
        "id": "cpd07033",
        "inchikey": "YZNNBIPIQWYLDM-HSUXUTPPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Fagomine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.43;1:8:15.41;1:10:14.79",
        "pkb": "1:3:8.63;1:6:-3.43;1:8:-2.78;1:10:-3.19",
        "smiles": "OC[C@H]1[NH2+]CC[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Funebrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Funebrine",
            "KEGG: C10145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.36,
        "deltagerr": 4.04,
        "formula": "C18H24N2O5",
        "id": "cpd07034",
        "inchikey": "RYQKWJPWKLPCHJ-NWZRZUMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Funebrine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.68",
        "pkb": "1:7:2.93;1:14:-7.84;1:21:-7.14;1:24:-2.94",
        "smiles": "C[C@H]1C(n2c(/C=N/[C@@H]3C(=O)O[C@H](C)[C@H]3C)ccc2CO)C(=O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fusaric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-butyl-2-pyridinecarboxylic acid; 5-butylpicolinic acid; Fusaric acid; fusarate; fusaric acid",
            "KEGG: C10146",
            "MetaCyc: CPD-18031"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 78.6,
        "deltagerr": 0.82,
        "formula": "C10H12NO2",
        "id": "cpd07035",
        "inchikey": "DGMPVYSXXIOGJY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Fusaric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.14",
        "pkb": "1:3:5.77",
        "smiles": "CCCCc1ccc(C(=O)[O-])nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gerrardine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gerrardine",
            "KEGG: C10147"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 149.44,
        "deltagerr": 3.85,
        "formula": "C11H20NO2S4",
        "id": "cpd07036",
        "inchikey": "BEZBZIDWLUURMB-VCACHIOZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Gerrardine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.82;1:17:14.42",
        "pkb": "1:3:8.94;1:11:-3.18;1:17:-3.18",
        "smiles": "C[NH+]1[C@@H]([C@@H]2SSC[C@@H]2O)CC[C@@H]1[C@@H]1SSC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Girgensonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Girgensonine",
            "KEGG: C10148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.7,
        "deltagerr": 5.18,
        "formula": "C13H16N2O",
        "id": "cpd07037",
        "inchikey": "HNFAREZIVBKEJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Girgensonine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.93;1:16:9.47",
        "pkb": "1:3:5.12;1:16:-5.96",
        "smiles": "N#CC(c1ccc(O)cc1)N1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guvacine",
        "abstract_compound": null,
        "aliases": [
            "Name: Guvacine",
            "KEGG: C10149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.69,
        "deltagerr": 1.94,
        "formula": "C6H9NO2",
        "id": "cpd07038",
        "inchikey": "QTDZOWFRBNTPQR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Guvacine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.57",
        "pkb": "1:6:9.77",
        "smiles": "O=C([O-])C1=CCC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Harzianopyridone",
        "abstract_compound": null,
        "aliases": [
            "Name: Harzianopyridone",
            "KEGG: C10150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.72,
        "deltagerr": 2.15,
        "formula": "C14H19NO5",
        "id": "cpd07039",
        "inchikey": "FPYAYFJAGDIMEX-HQZHTGGTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Harzianopyridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.91;1:7:9.01",
        "pkb": "1:6:-5.09;1:8:-7.01;1:12:-5.90;1:15:-4.65",
        "smiles": "C/C=C/C[C@@H](C)C(=O)c1c(O)c(OC)c(OC)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxystachydrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxystachydrine",
            "KEGG: C10151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13NO3",
        "id": "cpd07040",
        "inchikey": "DJMIFDZBCUUQJN-GDVGLLTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "3-Hydroxystachydrine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.02;1:11:13.13",
        "pkb": "1:11:-3.74",
        "smiles": "C[N+]1(C)CCC(O)[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Hygroline",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Hygroline",
            "KEGG: C10152"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 141.92,
        "deltagerr": 2.01,
        "formula": "C8H18NO",
        "id": "cpd07041",
        "inchikey": "CWMYODFAUAJKIV-HTQZYQBOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "(-)-Hygroline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.61",
        "pkb": "1:2:9.90;1:10:-2.53",
        "smiles": "C[C@@H](O)C[C@H]1CCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isolobinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isolobinine",
            "KEGG: C10153"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 243.87,
        "deltagerr": 1.88,
        "formula": "C18H26NO2",
        "id": "cpd07042",
        "inchikey": "SEUNPTJHBYYPOX-GARXDOFDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Isolobinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.23;1:17:15.17",
        "pkb": "1:2:8.25;1:12:-8.26;1:17:-2.71",
        "smiles": "CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Juliflorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Juliflorine",
            "KEGG: C10154"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 48.94,
        "deltagerr": 3.54,
        "formula": "C40H78N3O2",
        "id": "cpd07043",
        "inchikey": "JOTBJXJGDRSICD-TWELVPRFSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 629.0,
        "name": "Juliflorine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:14.31;1:40:14.91",
        "pkb": "1:26:10.20;1:31:10.74;1:37:-2.97;1:40:-2.97;1:42:9.69",
        "smiles": "C[C@@H]1[NH2+][C@H](CCCCCCCCCCC2=CC(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)[NH2+]3)C3CCC[NH+]3C2)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lentiginosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lentiginosine",
            "KEGG: C10155"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -42.42,
        "deltagerr": 1.9,
        "formula": "C8H16NO2",
        "id": "cpd07044",
        "inchikey": "SQECYPINZNWUTE-FXQIFTODSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "Lentiginosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.37;1:11:14.84",
        "pkb": "1:6:9.98;1:10:-3.42;1:11:-3.33",
        "smiles": "O[C@H]1C[NH+]2CCCC[C@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lobelanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lobelanidine",
            "KEGG: C10156"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 296.57,
        "deltagerr": 2.51,
        "formula": "C22H30NO2",
        "id": "cpd07045",
        "inchikey": "OWGJQNXIWMMDTH-COPRSSIGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Lobelanidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.13;1:17:14.74",
        "pkb": "1:2:9.56;1:12:-3.05;1:17:-3.05",
        "smiles": "C[NH+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lobelanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lobelanine",
            "KEGG: C10157"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 274.88,
        "deltagerr": 2.57,
        "formula": "C22H26NO2",
        "id": "cpd07046",
        "inchikey": "IDEMKXUAULKYJV-BGYRXZFFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Lobelanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.02;1:9:16.64",
        "pkb": "1:2:7.98;1:12:-8.55;1:17:-7.95",
        "smiles": "C[NH+]1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mearsine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mearsine",
            "KEGG: C10158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13NO",
        "id": "cpd07047",
        "inchikey": "XWZBTIGBVQYTRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "Mearsine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.79",
        "pkb": "1:8:-8.51;1:9:6.47",
        "smiles": "CC1=NC2CC(=O)C1C(C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-N-Methylconiine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-N-Methylconiine; (2S)-1-methyl-2-propylpiperidine; Methylconiine; methylconiine; piperidine, 1-methyl-2-propyl-, (S)-",
            "KEGG: C10159",
            "MetaCyc: CPD-9426",
            "PlantCyc: CPD-9426"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 35.6,
        "deltagerr": 1.22,
        "formula": "C9H20N",
        "id": "cpd07048",
        "inchikey": "CUBHREGSQFAWDJ-SECBINFHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "(+)-N-Methylconiine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:10.31",
        "smiles": "CCC[C@@H]1CCCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myosmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Myosmine",
            "KEGG: C10160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.78,
        "deltagerr": 1.49,
        "formula": "C9H10N2",
        "id": "cpd07049",
        "inchikey": "DPNGWXJMIILTBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Myosmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:3.55;1:10:4.55",
        "smiles": "c1cncc(C2=NCCC2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicotyrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicotyrine; beta-Nicotyrine",
            "KEGG: C10161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 182.04,
        "deltagerr": 1.31,
        "formula": "C10H10N2",
        "id": "cpd07050",
        "inchikey": "RYFOJXFXERAMLS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Nicotyrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.53",
        "smiles": "Cn1cccc1-c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigrifactin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigrifactin",
            "KEGG: C10162"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 253.79,
        "deltagerr": 2.53,
        "formula": "C12H18N",
        "id": "cpd07051",
        "inchikey": "DHQABWCNLXWKMG-ILWUCBPQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Nigrifactin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:9.47",
        "smiles": "C/C=C/C=C/C=C/C1=[NH+]CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitramine",
            "KEGG: C10163"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -8.93,
        "deltagerr": 3.66,
        "formula": "C10H20NO",
        "id": "cpd07052",
        "inchikey": "POCJOGNVFHPZNS-ZJUUUORDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Nitramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.67",
        "pkb": "1:7:-2.95;1:10:9.91",
        "smiles": "O[C@@H]1CCCC[C@@]12CCC[NH2+]C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picolinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyridinecarboxylic acid; 2-picolinate; 2-pyridine carboxylic acid; 2-pyridinecarboxylate; Picolinic acid; picolinate; picolinic acid",
            "EcoCyc: PICOLINATE",
            "KEGG: C10164",
            "MetaCyc: PICOLINATE",
            "PlantCyc: PICOLINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.52,
        "deltagerr": 0.72,
        "formula": "C6H4NO2",
        "id": "cpd07053",
        "inchikey": "SIOXPEMLGUPBBT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Picolinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.00",
        "pkb": "1:3:5.52",
        "smiles": "O=C([O-])c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Pinidine; Pinidine; Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-",
            "KEGG: C10165"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 201.35,
        "deltagerr": 2.19,
        "formula": "C9H18N",
        "id": "cpd07054",
        "inchikey": "CXQRNYIKPJXYLU-ZHBVTVBMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Pinidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:9.85",
        "smiles": "C/C=C/[C@H]1CCC[C@@H](C)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piplartine",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperlongumine; Piplartine",
            "KEGG: C10166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.54,
        "deltagerr": 3.06,
        "formula": "C17H19NO5",
        "id": "cpd07055",
        "inchikey": "VABYUUZNAVQNPG-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Piplartine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:18.47",
        "pkb": "1:4:-4.47;1:6:-5.02;1:10:-9.92;1:16:-3.28;1:23:-5.60",
        "smiles": "COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Prosopinine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Prosopinine",
            "KEGG: C10167"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 265.71,
        "deltagerr": 2.39,
        "formula": "C18H36NO3",
        "id": "cpd07056",
        "inchikey": "KYBOBXNXZQTAKA-NXHRZFHOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "(+)-Prosopinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.41;1:12:15.25",
        "pkb": "1:2:9.49;1:11:-3.01;1:12:-2.78;1:21:-7.34",
        "smiles": "CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudoconhydrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudoconhydrine",
            "KEGG: C10168"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 141.64,
        "deltagerr": 2.1,
        "formula": "C8H18NO",
        "id": "cpd07057",
        "inchikey": "BQSAUYXITCMAKS-YUMQZZPRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Pseudoconhydrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.89",
        "pkb": "1:3:9.98;1:10:-2.84",
        "smiles": "CCC[C@H]1CC[C@H](O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ruspolinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ruspolinone",
            "KEGG: C10169"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 112.33,
        "deltagerr": 2.21,
        "formula": "C14H20NO3",
        "id": "cpd07058",
        "inchikey": "TYXKSMFICLVQCO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Ruspolinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.36",
        "pkb": "1:7:-8.16;1:10:-4.64;1:12:-5.36;1:15:10.47",
        "smiles": "COc1ccc(C(=O)CC2CCC[NH2+]2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Santiaguine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Santiaguine; Santiaguine",
            "KEGG: C10170"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 571.66,
        "deltagerr": 5.78,
        "formula": "C38H50N4O2",
        "id": "cpd07059",
        "inchikey": "OHNNTQXKHRISJP-HLPCWDLKSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "(-)-Santiaguine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.85;1:14:-4.17;1:36:9.33;1:38:9.93",
        "smiles": "O=C([C@H]1[C@H](c2ccccc2)[C@H](C(=O)N2C=C([C@H]3CCCC[NH2+]3)CCC2)[C@H]1c1ccccc1)N1C=C([C@H]2CCCC[NH2+]2)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Sedamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Sedamine",
            "KEGG: C10171"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 218.48,
        "deltagerr": 2.26,
        "formula": "C14H22NO",
        "id": "cpd07060",
        "inchikey": "GOWRYACIDZSIHI-KBPBESRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "(-)-Sedamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.43",
        "pkb": "1:3:9.25;1:10:-3.05",
        "smiles": "C[NH+]1CCCC[C@H]1C[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prolb",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-1,1-dimethylpyrrolidinium-2-carboxylate; (S)-2-carboxylato-1,1-dimethylpyrrolidinium; L-proline betaine; N,N-dimethyl L-proline; N,N-dimethyl proline; N,N-dimethylproline; Proline betaine; Stachydrine; proline betaine; stachydrine",
            "BiGG: prolb",
            "EcoCyc: CPD-821",
            "KEGG: C10172",
            "MetaCyc: CPD-821",
            "iMO1053-PAO1: prolb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13NO2",
        "id": "cpd07061",
        "inchikey": "CMUNUTVVOOHQPW-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Stachydrine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:3.26",
        "pkb": "",
        "smiles": "C[N+]1(C)CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Swainsonine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol; Swainsonine; swainsonine",
            "KEGG: C10173",
            "MetaCyc: CPD-20277"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -82.26,
        "deltagerr": 1.83,
        "formula": "C8H16NO3",
        "id": "cpd07062",
        "inchikey": "FXUAIOOAOAVCGD-WCTZXXKLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Swainsonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:15.06;1:11:13.28;1:12:14.38",
        "pkb": "1:5:-3.01;1:7:9.47;1:11:-3.46;1:12:-3.33",
        "smiles": "O[C@@H]1[C@H](O)C[NH+]2CCC[C@@H](O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichostachine",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperyline; Trichostachine",
            "KEGG: C10174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.0,
        "deltagerr": 1.91,
        "formula": "C16H17NO3",
        "id": "cpd07063",
        "inchikey": "GQIJYUMTOUBHSH-IJIVKGSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Trichostachine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.62;1:6:-4.74;1:16:-0.23",
        "smiles": "O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3-(2G-xylosylrutinoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3-(2G-xylosylrutinoside); quercetin 3-O-{beta-L-rhamnosyl-(1->6)]-beta-D-glucoside}",
            "KEGG: C10175",
            "MetaCyc: CPD-5781"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -578.07,
        "deltagerr": 5.65,
        "formula": "C32H37O20",
        "id": "cpd07064",
        "inchikey": "RLTNQOUWXZXZCS-VMMUDTPISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.0,
        "name": "Quercetin 3-(2G-xylosylrutinoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.20;1:20:13.12;1:25:12.60;1:28:13.97;1:47:11.73;1:50:7.87;1:51:8.66;1:52:6.37",
        "pkb": "1:9:-3.95;1:20:-3.69;1:25:-3.95;1:28:-3.68;1:47:-6.32;1:50:-6.40;1:51:-6.74;1:52:-7.70",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhamnetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-methylquercetin; 7-methoxyquercetin; 7-methylquercetin; Quercetin 7-methyl ether; Rhamnetin; beta-rhamnocitrin; quercetin 7-methyl ether; rhamnetin",
            "KEGG: C10176",
            "MetaCyc: CPD-13511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -171.13,
        "deltagerr": 2.59,
        "formula": "C16H12O7",
        "id": "cpd07065",
        "inchikey": "JGUZGNYPMHHYRK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Rhamnetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.48;1:15:7.13;1:22:12.82;1:23:10.04",
        "pkb": "1:3:-5.57;1:10:-8.89;1:12:-6.45;1:14:-4.76;1:15:-3.96;1:22:-6.32;1:23:-6.74",
        "smiles": "COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robinetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxymyricetin; Robinetin",
            "KEGG: C10177"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.08,
        "deltagerr": 2.72,
        "formula": "C15H9O7",
        "id": "cpd07066",
        "inchikey": "SOEDEYVDCDYMMH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Robinetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.99;1:16:8.08;1:17:11.36;1:20:14.71;1:22:6.31",
        "pkb": "1:3:-5.44;1:9:-3.92;1:14:-8.73;1:16:-6.03;1:17:-6.03;1:20:-7.05;1:22:-8.00",
        "smiles": "O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Robinin",
            "KEGG: C10178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -549.28,
        "deltagerr": 5.64,
        "formula": "C33H40O19",
        "id": "cpd07067",
        "inchikey": "PEFASEPMJYRQBW-HKWQTAEVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "Robinin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.48;1:13:11.79;1:17:12.70;1:20:14.38;1:40:7.08;1:42:8.56;1:47:12.26;1:50:13.92",
        "pkb": "1:10:-3.68;1:13:-3.95;1:17:-3.95;1:20:-3.68;1:40:-6.45;1:42:-6.41;1:47:-3.95;1:50:-3.68",
        "smiles": "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robustaflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',6''-Biapigenin; Robustaflavone",
            "KEGG: C10179"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -194.64,
        "deltagerr": 5.25,
        "formula": "C30H16O10",
        "id": "cpd07068",
        "inchikey": "BORWSEZUWHQTOK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "Robustaflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.50;1:14:6.06;1:24:12.34;1:28:8.86;1:39:8.17;1:40:6.68",
        "pkb": "1:3:-5.08;1:10:-6.49;1:14:-7.80;1:24:-6.53;1:28:-6.39;1:29:-5.68;1:39:-6.37;1:40:-7.68",
        "smiles": "O=c1cc(-c2ccc(O)c(-c3c([O-])cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Santin",
        "abstract_compound": null,
        "aliases": [
            "Name: Santin",
            "KEGG: C10180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -133.13,
        "deltagerr": 2.96,
        "formula": "C18H15O7",
        "id": "cpd07069",
        "inchikey": "DWZAJFZEYZIHPO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Santin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:6.91;1:16:8.48",
        "pkb": "1:5:-6.70;1:8:-9.91;1:10:-5.54;1:13:-5.37;1:14:-4.89;1:16:-6.85;1:24:-4.41",
        "smiles": "COc1ccc(-c2oc3cc([O-])c(OC)c(O)c3c(=O)c2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schaftoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Schaftoside",
            "KEGG: C10181"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -410.64,
        "deltagerr": 4.4,
        "formula": "C26H27O14",
        "id": "cpd07070",
        "inchikey": "MMDUKUSNQNWVET-VYUBKLCTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "Schaftoside",
        "notes": [
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        ],
        "pka": "1:16:5.74;1:17:7.63;1:30:14.93;1:34:14.18;1:35:8.76;1:36:12.90;1:38:12.36;1:39:13.50",
        "pkb": "1:16:-7.89;1:17:-6.48;1:30:-3.70;1:34:-3.65;1:35:-6.39;1:36:-3.64;1:38:-3.70;1:39:-3.64",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sciadopitysin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sciadopitysin",
            "KEGG: C10182"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -159.39,
        "deltagerr": 5.13,
        "formula": "C33H23O10",
        "id": "cpd07071",
        "inchikey": "YCXRBCHEOFVYEN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "Sciadopitysin",
        "notes": [
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        ],
        "pka": "1:13:6.23;1:16:8.19;1:40:7.33",
        "pkb": "1:4:-5.43;1:13:-7.80;1:16:-6.37;1:20:-4.72;1:28:-5.87;1:33:-4.30;1:40:-6.43;1:41:-5.07",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scullcapflavone II",
        "abstract_compound": null,
        "aliases": [
            "Name: Scullcapflavone II",
            "KEGG: C10183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.88,
        "deltagerr": 3.3,
        "formula": "C19H18O8",
        "id": "cpd07072",
        "inchikey": "GMQFOKBGMKVUQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Scullcapflavone II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:8.71;1:25:8.10",
        "pkb": "1:4:-5.48;1:8:-5.94;1:11:-5.49;1:13:-8.20;1:14:-5.11;1:17:-4.76;1:23:-4.31;1:25:-6.29",
        "smiles": "COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scutellarein",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5,6,7-tetrahydroxyflavone; 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one; 6-Hydroxyapigenin; Isocarthamidin; Scutellarein; scutellarein",
            "KEGG: C10184",
            "MetaCyc: CPD-12726"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.82,
        "deltagerr": 2.64,
        "formula": "C15H9O6",
        "id": "cpd07073",
        "inchikey": "JVXZRQGOGOXCEC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Scutellarein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.20;1:14:6.75;1:15:13.22;1:21:8.88",
        "pkb": "1:3:-5.37;1:10:-8.11;1:12:-6.71;1:14:-8.02;1:15:-6.59;1:21:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sexangularetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one; 8-methoxykaempferol; Herbacetin 8-methyl ether; Sexangularetin",
            "KEGG: C10185",
            "MetaCyc: CPD-16764"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.43,
        "deltagerr": 2.73,
        "formula": "C16H11O7",
        "id": "cpd07074",
        "inchikey": "AZFYHRHUTXBGJS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Sexangularetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.17;1:14:6.89;1:17:10.54;1:23:8.83",
        "pkb": "1:4:-5.63;1:8:-4.85;1:11:-8.90;1:13:-6.32;1:14:-6.85;1:17:-3.96;1:23:-6.41",
        "smiles": "COc1c([O-])cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinensetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,3',4'-Pentamethoxyflavone; Sinensetin",
            "KEGG: C10186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.75,
        "deltagerr": 3.36,
        "formula": "C20H20O7",
        "id": "cpd07075",
        "inchikey": "LKMNXYDUQXAUCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Sinensetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.97;1:7:-5.55;1:10:-8.18;1:12:-5.23;1:15:-4.94;1:23:-4.20;1:24:-4.62",
        "smiles": "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Swertiajaponin",
        "abstract_compound": null,
        "aliases": [
            "Name: Swertiajaponin",
            "KEGG: C10187"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -298.93,
        "deltagerr": 3.48,
        "formula": "C22H21O11",
        "id": "cpd07076",
        "inchikey": "DLVLXOYLQKCAME-DGHBBABESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Swertiajaponin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:6.93;1:13:12.69;1:18:14.48;1:22:13.47;1:23:15.08;1:31:12.01;1:32:8.71",
        "pkb": "1:5:-4.25;1:10:-6.53;1:13:-3.70;1:18:-3.65;1:22:-3.64;1:23:-2.98;1:31:-6.32;1:32:-6.72",
        "smiles": "COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c([O-])c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tamarixetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone; 4'-methoxy-3,3',5,7-tetrahydroxyflavone; 4'-methoxyquercetin; Quercetin 4'-methyl ether; Tamarixetin; quercetin 4'-methyl ether; tamarixetin",
            "KEGG: C10188",
            "MetaCyc: CPD-20494"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.43,
        "deltagerr": 2.73,
        "formula": "C16H11O7",
        "id": "cpd07077",
        "inchikey": "FPLMIPQZHHQWHN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Tamarixetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.93;1:13:9.22;1:15:6.38;1:21:10.33",
        "pkb": "1:5:-5.57;1:8:-8.89;1:10:-6.40;1:13:-3.96;1:15:-7.70;1:21:-5.13;1:22:-4.79",
        "smiles": "COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tambulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Herbacetin 7,8,4'-trimethyl ether; Tambulin",
            "KEGG: C10189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.83,
        "deltagerr": 2.82,
        "formula": "C18H16O7",
        "id": "cpd07078",
        "inchikey": "KAPZSMYEZDLAFB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Tambulin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:9.24;1:17:7.63",
        "pkb": "1:4:-5.82;1:8:-5.31;1:11:-8.93;1:13:-6.37;1:14:-4.87;1:17:-3.90;1:24:-4.39",
        "smiles": "COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tangeretin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5,6,7,8-pentamethoxyflavone; 5,6,7,8,4'-Pentamethoxyflavone; 5,6,7,8,4'-pentamethoxyflavone; 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one; Tangeretin; tangeretin",
            "KEGG: C10190",
            "MetaCyc: CPD-20495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.75,
        "deltagerr": 3.36,
        "formula": "C20H20O7",
        "id": "cpd07079",
        "inchikey": "ULSUXBXHSYSGDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Tangeretin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-5.59;1:8:-4.96;1:11:-4.63;1:13:-8.21;1:14:-5.26;1:17:-6.03;1:26:-4.21",
        "smiles": "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thymonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thymonin",
            "KEGG: C10191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.53,
        "deltagerr": 3.12,
        "formula": "C18H16O8",
        "id": "cpd07080",
        "inchikey": "BAIRXMVFPKLWSE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Thymonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:8.08;1:17:12.56;1:25:9.23",
        "pkb": "1:4:-5.32;1:8:-4.90;1:11:-6.68;1:13:-8.16;1:14:-5.81;1:17:-5.16;1:24:-4.43;1:25:-5.53",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)c(O)c(OC)c(OC)c3o2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,3',4',5'-Pentahydroxyflavone; 5,7,3',4',5'-pentahydroxyflavone; Tricetin; tricetin",
            "KEGG: C10192",
            "MetaCyc: CPD-12570",
            "PlantCyc: CPD-12570"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.3,
        "deltagerr": 2.82,
        "formula": "C15H9O7",
        "id": "cpd07081",
        "inchikey": "ARSRJFRKVXALTF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Tricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.53;1:14:7.93;1:20:6.57;1:21:11.08;1:22:13.93",
        "pkb": "1:5:-5.38;1:8:-8.09;1:10:-6.37;1:14:-7.68;1:20:-6.03;1:21:-6.03;1:22:-7.04",
        "smiles": "O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-O-Dimethyltricetin; 3',5'-O-dimethyltricetin; Tricetin 3',5'-di-methyl ether; Tricin; tricin",
            "KEGG: C10193",
            "MetaCyc: CPD-12572",
            "PlantCyc: CPD-12572"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.0,
        "deltagerr": 2.91,
        "formula": "C17H13O7",
        "id": "cpd07082",
        "inchikey": "HRGUSFBJBOKSML-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Tricin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.05;1:14:6.57;1:22:8.76",
        "pkb": "1:5:-5.63;1:8:-8.10;1:10:-6.37;1:14:-7.68;1:20:-4.54;1:21:-5.07;1:22:-5.86",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Velloquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Velloquercetin",
            "KEGG: C10194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.28,
        "deltagerr": 3.56,
        "formula": "C20H16O7",
        "id": "cpd07083",
        "inchikey": "YFDRNZOCVRPNBL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Velloquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.52;1:16:7.28;1:24:12.82;1:27:10.19",
        "pkb": "1:3:-5.57;1:10:-6.46;1:12:-8.89;1:14:-4.81;1:16:-3.87;1:24:-6.32;1:27:-6.74",
        "smiles": "C=C(C)C1Cc2c(cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vicenin-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,4'-Trihydroxyflavone-6,8-di-C-glucoside; 5,7,4'-trihydroxyflavone-6,8-di-C-glucoside; 6,8-di-C-glucosyl-4',5,7-trihydroxyflavone; 6,8-di-C-glucosyl-apigenin; Apigenin-6,8-di-C-glycoside; Vicenin-2; isovitexin 8-C-beta-glucoside; vicenin-2",
            "KEGG: C10195",
            "MetaCyc: CPD-20014"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -448.86,
        "deltagerr": 4.53,
        "formula": "C27H29O15",
        "id": "cpd07084",
        "inchikey": "FIAAVMJLAGNUKW-VQVVXJKKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Vicenin-2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.36;1:9:14.19;1:10:12.90;1:21:5.74;1:22:7.63;1:35:13.49;1:39:14.93;1:40:8.76",
        "pkb": "1:8:-3.70;1:9:-3.65;1:10:-3.64;1:21:-7.89;1:22:-6.48;1:35:-3.70;1:39:-3.65;1:40:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Violanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Violanthin",
            "KEGG: C10196"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -412.63,
        "deltagerr": 4.49,
        "formula": "C27H29O14",
        "id": "cpd07085",
        "inchikey": "MVOUGOXRXQDXDC-RSPRXDBDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "Violanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.36;1:9:13.50;1:20:5.74;1:21:7.63;1:34:14.93;1:38:14.18;1:39:8.76;1:40:12.90",
        "pkb": "1:8:-3.70;1:9:-3.65;1:20:-7.89;1:21:-6.48;1:34:-3.70;1:38:-3.65;1:39:-6.39;1:40:-3.64",
        "smiles": "C[C@@H]1O[C@@H](c2c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wogonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one; 5,7-dihydroxy-8-methoxyflavone; Norwogonin 8-methyl ether; Wogonin; norwogonin 8-methyl ether; vogonin; wogonin",
            "KEGG: C10197",
            "MetaCyc: CPD-12727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.39,
        "deltagerr": 2.35,
        "formula": "C16H12O5",
        "id": "cpd07086",
        "inchikey": "XLTFNNCXVBYBSX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Wogonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.71;1:14:7.10",
        "pkb": "1:6:-5.58;1:8:-8.11;1:10:-6.30;1:12:-4.83;1:14:-6.83",
        "smiles": "COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Acanthocarpan",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Acanthocarpan",
            "KEGG: C10198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.97,
        "deltagerr": 7.97,
        "formula": "C17H12O7",
        "id": "cpd07087",
        "inchikey": "OOCFJEXFOZXGCV-DLBZAZTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "(-)-Acanthocarpan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.96",
        "pkb": "1:5:-4.13;1:7:-4.24;1:10:-4.66;1:18:-6.09;1:20:-5.29;1:21:-5.64;1:23:-4.98",
        "smiles": "O[C@@]12COc3c(ccc4c3OCO4)[C@@H]1Oc1cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Afrormosin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-chromen-4-one; Afrormosin; afromosin; afrormosin",
            "KEGG: C10199",
            "MetaCyc: CPD-7026",
            "PlantCyc: CPD-7026"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.04,
        "deltagerr": 2.62,
        "formula": "C17H13O5",
        "id": "cpd07088",
        "inchikey": "KJGPBYUQZLUKLL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Afrormosin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:6.92",
        "pkb": "1:5:-5.58;1:8:-8.22;1:13:-5.01;1:14:-7.13;1:21:-4.49",
        "smiles": "COc1ccc(-c2coc3cc([O-])c(OC)cc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhydroglycinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,9-Dihydroxypterocarpen; 3,9-dihydroxypterocarp-6a-en; Anhydroglycinol",
            "KEGG: C10200",
            "MetaCyc: CPD-11782",
            "PlantCyc: CPD-11782",
            "SoyCyc: CPD-11782",
            "TS_Athaliana: met330_c; met330_m; met330_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.01,
        "deltagerr": 3.7,
        "formula": "C15H10O4",
        "id": "cpd07089",
        "inchikey": "WYIDBNAGSMCMET-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Anhydroglycinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.73;1:19:9.35",
        "pkb": "1:4:-2.89;1:11:-4.97;1:18:-5.75;1:19:-5.56",
        "smiles": "Oc1ccc2c(c1)OCc1c-2oc2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betavulgarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Betavulgarin",
            "KEGG: C10201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.25,
        "deltagerr": 3.95,
        "formula": "C17H12O6",
        "id": "cpd07090",
        "inchikey": "NDVRQFZUJRMKKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Betavulgarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:8.66",
        "pkb": "1:6:-4.50;1:8:-5.99;1:10:-8.43;1:12:-5.47;1:16:-5.02;1:21:-6.11",
        "smiles": "COc1c2c(cc3occ(-c4ccccc4O)c(=O)c13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bowdichione",
        "abstract_compound": null,
        "aliases": [
            "Name: Bowdichione",
            "KEGG: C10202"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.91,
        "deltagerr": 2.93,
        "formula": "C16H9O6",
        "id": "cpd07091",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Bowdichione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:6.07",
        "pkb": "1:8:-8.15;1:9:-5.49;1:19:-4.79;1:22:-8.39",
        "smiles": "COC1=CC(=O)C(c2coc3cc([O-])ccc3c2=O)=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cajanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cajanin",
            "KEGG: C10203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -132.87,
        "deltagerr": 2.5,
        "formula": "C16H12O6",
        "id": "cpd07092",
        "inchikey": "ALFNTRJPGFNJQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 300.0,
        "name": "Cajanin",
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        "pka": "1:10:7.30;1:19:8.55;1:22:9.93",
        "pkb": "1:6:-5.49;1:8:-8.36;1:10:-6.43;1:14:-4.74;1:19:-5.82;1:22:-5.69",
        "smiles": "COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cajanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cajanol",
            "KEGG: C10204"
        ],
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        "formula": "C17H16O6",
        "id": "cpd07093",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Cajanol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.42;1:10:8.60;1:23:9.52",
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        "smiles": "COc1cc(O)c2c(c1)OCC(c1ccc(O)cc1OC)C2=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Coumestrol",
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        "aliases": [
            "Name: Coumestrol; coumestrol",
            "KEGG: C10205",
            "MetaCyc: CPD-11779",
            "PlantCyc: CPD-11779",
            "SoyCyc: CPD-11779",
            "TS_Athaliana: met459_c; met459_m; met459_p"
        ],
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        "comprised_of": null,
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        "formula": "C15H8O5",
        "id": "cpd07094",
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        "mass": 268.0,
        "name": "Coumestrol",
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            "GC",
            "EQ"
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        "pka": "1:19:9.11;1:20:7.11",
        "pkb": "1:6:-3.05;1:10:-7.36;1:19:-5.56;1:20:-7.27",
        "smiles": "O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cristacarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cristacarpin",
            "KEGG: C10206"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.58,
        "formula": "C21H22O5",
        "id": "cpd07095",
        "inchikey": "ZHPYEBFYLDGZKF-LEWJYISDSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 354.0,
        "name": "Cristacarpin",
        "notes": [
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        "pka": "1:7:12.06;1:20:9.41",
        "pkb": "1:4:-5.40;1:7:-4.10;1:12:-4.91;1:20:-5.72;1:21:-4.41",
        "smiles": "COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@]21O",
        "source": "Primary Database"
    },
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        "abbreviation": "Cyclokievitone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclokievitone",
            "KEGG: C10207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.32,
        "deltagerr": 4.12,
        "formula": "C20H18O6",
        "id": "cpd07096",
        "inchikey": "AWLFGFDTGPLHKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Cyclokievitone",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:13:15.69;1:15:8.67;1:23:9.28;1:26:10.58",
        "pkb": "1:4:-4.63;1:11:-5.26;1:14:-8.06;1:15:-5.08;1:23:-5.73;1:26:-5.67",
        "smiles": "CC1(C)C=Cc2c(cc(O)c3c2OCC(c2ccc(O)cc2O)C3=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daidzein",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,4'-dihydroxyisoflavone; Daidzein; daidzein",
            "AraCyc: DAIDZEIN",
            "BrachyCyc: DAIDZEIN",
            "CornCyc: DAIDZEIN",
            "KEGG: C10208",
            "MetaCyc: DAIDZEIN"
        ],
        "charge": -1,
        "comprised_of": null,
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        "formula": "C15H9O4",
        "id": "cpd07097",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Daidzein",
        "notes": [
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        "pka": "1:13:6.48;1:19:8.96",
        "pkb": "1:5:-5.34;1:8:-8.18;1:13:-7.99;1:19:-6.00",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Afzelechin-(4alpha->8)-afzelechin",
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        "aliases": [
            "Name: Afzelechin-(4alpha->8)-afzelechin",
            "KEGG: C10209"
        ],
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        "comprised_of": null,
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        "id": "cpd07098",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "Afzelechin-(4alpha->8)-afzelechin",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Agrimoniin",
        "abstract_compound": null,
        "aliases": [
            "Name: Agrimoniin",
            "KEGG: C10210"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd07099",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1867.0,
        "name": "Agrimoniin",
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        "pka": "1:8:7.70;1:22:10.28;1:40:8.41;1:103:8.15;1:104:7.92;1:122:7.43;1:123:8.78;1:134:7.06",
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    },
    {
        "abbreviation": "Alnusiin",
        "abstract_compound": null,
        "aliases": [
            "Name: Alnusiin; alnusiin",
            "KEGG: C10211",
            "MetaCyc: CPD-17779"
        ],
        "charge": -4,
        "comprised_of": null,
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        "id": "cpd07100",
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        "linked_compound": null,
        "mass": 933.0,
        "name": "Alnusiin",
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        "pka": "1:30:7.34;1:32:7.76;1:33:9.36;1:39:10.92;1:52:6.84;1:53:5.79;1:61:8.26;1:62:9.99",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Casuarictin",
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        "aliases": [
            "Name: Casuarictin; cuspinin",
            "KEGG: C10212",
            "MetaCyc: CPD-17777"
        ],
        "charge": -1,
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        "linked_compound": null,
        "mass": 935.0,
        "name": "Casuarictin",
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        "pka": "1:44:10.13;1:48:9.54;1:54:13.32;1:55:7.37;1:59:6.86;1:62:7.89;1:65:13.92;1:67:8.38",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Casuarinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Casuarinin",
            "KEGG: C10213"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H26O26",
        "id": "cpd07102",
        "inchikey": "MMQXBTULXAEKQE-VSLJGAQWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 935.0,
        "name": "Casuarinin",
        "notes": [
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        "pka": "1:38:10.09;1:40:7.43;1:41:12.28;1:46:6.91;1:47:13.99;1:48:8.37;1:51:9.48;1:55:7.89",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Chebulagic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Chebulagic acid",
            "KEGG: C10214"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd07103",
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        "is_core": 1,
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        "mass": 953.0,
        "name": "Chebulagic acid",
        "notes": [
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        "pka": "1:37:13.64;1:42:7.08;1:46:12.23;1:49:9.85;1:50:8.17;1:52:7.75;1:54:8.63;1:67:3.15",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Chebulinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Chebulinic acid",
            "KEGG: C10215"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "id": "cpd07104",
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        "linked_compound": null,
        "mass": 955.0,
        "name": "Chebulinic acid",
        "notes": [
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        ],
        "pka": "1:37:8.34;1:44:11.25;1:45:13.76;1:46:12.28;1:49:7.99;1:50:7.56;1:54:8.77;1:67:3.16",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Daidzin",
        "abstract_compound": null,
        "aliases": [
            "Name: Daidzein 7-O-glucoside; Daidzin; daidzein 7-O-beta-D-glucoside; daidzin",
            "AraCyc: CPD-3424",
            "CornCyc: CPD-3424",
            "KEGG: C10216",
            "MetaCyc: CPD-3424",
            "PlantCyc: CPD-3424"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.01,
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        "id": "cpd07105",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Daidzin",
        "notes": [
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        "pka": "1:23:12.20;1:27:14.42;1:28:8.96;1:29:13.20;1:30:15.03",
        "pkb": "1:4:-5.68;1:12:-5.10;1:17:-4.26;1:23:-3.95;1:27:-3.68;1:28:-6.00;1:29:-3.65;1:30:-2.98",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinchonain 1a",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinchonain 1a",
            "KEGG: C10217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.07,
        "deltagerr": 4.49,
        "formula": "C24H20O9",
        "id": "cpd07106",
        "inchikey": "LKCOZWLUAKSRQM-UMAWSMADSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Cinchonain 1a",
        "notes": [
            "GC",
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        ],
        "pka": "1:17:9.20;1:23:14.05;1:27:8.71;1:30:12.96;1:32:9.68;1:33:12.38",
        "pkb": "1:6:-4.93;1:17:-5.79;1:22:-7.20;1:23:-3.30;1:27:-6.30;1:30:-6.29;1:32:-6.30;1:33:-6.29",
        "smiles": "O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coriariin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Coriariin A",
            "KEGG: C10218"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C82H56O52",
        "id": "cpd07107",
        "inchikey": "BGZMXYWCTRIUII-YLVKXZTISA-L",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1872.0,
        "name": "Coriariin A",
        "notes": [
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        "abbreviation": "Corilagin",
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            "KEGG: C10219",
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    },
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        "abbreviation": "3,5-Di-O-galloyl-4-O-digalloylquinic acid",
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        "aliases": [
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        "linked_compound": null,
        "mass": 799.0,
        "name": "3,5-Di-O-galloyl-4-O-digalloylquinic acid",
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    },
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        "abbreviation": "Epicatechin-(4beta->8)-ent-epicatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: Epicatechin-(4beta->8)-ent-epicatechin",
            "KEGG: C10221"
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        "comprised_of": null,
        "deltag": -173.56,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Epicatechin-(4beta->8)-ent-epicatechin",
        "notes": [
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            "EQU"
        ],
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    },
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        "abbreviation": "[Epicatechin-(4beta->8)]5-epicatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin A4; [Epicatechin-(4beta->8)]5-epicatechin",
            "KEGG: C10222; C17630"
        ],
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        "comprised_of": null,
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        "id": "cpd07111",
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        "mass": 1730.0,
        "name": "[Epicatechin-(4beta->8)]5-epicatechin",
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    },
    {
        "abbreviation": "Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester",
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        "mass": 746.0,
        "name": "Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester",
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    },
    {
        "abbreviation": "Eugeniin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eugeniin; Tellimagrandin II; cornustannin 2; eugeniin; tellimagrandin II",
            "AraCyc: CPD-8949",
            "CornCyc: CPD-8949",
            "KEGG: C10224",
            "MetaCyc: CPD-8949",
            "PlantCyc: CPD-8949"
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        "mass": 936.0,
        "name": "Eugeniin",
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    },
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        "abbreviation": "ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol",
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        "aliases": [
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        "mass": 834.0,
        "name": "ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol",
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    },
    {
        "abbreviation": "Fucofuroeckol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Fucofuroeckol B",
            "KEGG: C10226"
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        "charge": -1,
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        "linked_compound": null,
        "mass": 477.0,
        "name": "Fucofuroeckol B",
        "notes": [
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    },
    {
        "abbreviation": "Gallocatechin-(4alpha->8)-epigallocatechin",
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            "Name: Gallocatechin-(4alpha->8)-epigallocatechin",
            "KEGG: C10227"
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        "linked_compound": null,
        "mass": 610.0,
        "name": "Gallocatechin-(4alpha->8)-epigallocatechin",
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    },
    {
        "abbreviation": "Gambiriin C",
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        "aliases": [
            "Name: Epiafzelechin-(4beta->8)-catechin; Gambiriin C",
            "KEGG: C10228"
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        "mass": 562.0,
        "name": "Gambiriin C",
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    {
        "abbreviation": "Gemin A",
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        "aliases": [
            "Name: Gemin A",
            "KEGG: C10229"
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        "mass": 1870.0,
        "name": "Gemin A",
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    {
        "abbreviation": "Geraniin",
        "abstract_compound": null,
        "aliases": [
            "Name: Geraniin",
            "KEGG: C10230"
        ],
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        "linked_compound": null,
        "mass": 952.0,
        "name": "Geraniin",
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        "pka": "1:14:14.07;1:15:7.09;1:16:7.77;1:17:8.72;1:18:12.36;1:44:8.23;1:58:9.60;1:59:11.73",
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    },
    {
        "abbreviation": "Guibourtinidol-(4alpha->6)-catechin",
        "abstract_compound": null,
        "aliases": [
            "Name: Guibourtinidol-(4alpha->6)-catechin",
            "KEGG: C10231"
        ],
        "charge": 0,
        "comprised_of": null,
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        "mass": 546.0,
        "name": "Guibourtinidol-(4alpha->6)-catechin",
        "notes": [
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        "pka": "1:7:12.62;1:12:9.25;1:19:8.81;1:24:10.05;1:26:14.26;1:32:13.63;1:39:9.62;1:40:10.90",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoterchebin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoterchebin; Trapain",
            "KEGG: C10232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd07121",
        "inchikey": "QFJVFTCFAZSXCY-KUZSCSPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 954.0,
        "name": "Isoterchebin",
        "notes": [
            "GC"
        ],
        "pka": "1:47:12.37;1:52:8.86;1:53:8.03;1:55:11.15;1:56:11.81;1:57:8.40;1:60:13.76;1:61:7.59",
        "pkb": "1:47:-5.55;1:52:-6.11;1:53:-6.71;1:55:-5.55;1:56:-5.55;1:57:-6.71;1:60:-5.55;1:61:-6.71",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Kandelin A-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinchonain-1a-(4beta->8)-catechin; Kandelin A-1",
            "KEGG: C10233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -189.5,
        "deltagerr": 7.55,
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        "id": "cpd07122",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "Kandelin A-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:9.67;1:24:10.20;1:31:8.98;1:32:12.20;1:51:9.32;1:52:12.68;1:53:13.16;1:54:8.56",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Mahuannin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Mahuannin D; ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin",
            "KEGG: C10234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H24O9",
        "id": "cpd07123",
        "inchikey": "BHGCRZWUKWPRDM-JAPFCTHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "Mahuannin D",
        "notes": [
            "GC"
        ],
        "pka": "1:25:10.80;1:26:9.66;1:27:9.30;1:28:10.06;1:32:14.01;1:39:8.87",
        "pkb": "1:3:-5.31;1:23:-4.68;1:25:-5.20;1:26:-5.46;1:27:-5.96;1:28:-5.40;1:32:-3.29;1:39:-5.96",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Mallotusinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Mallotusinic acid",
            "KEGG: C10235"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd07124",
        "inchikey": "MWPRJJBXNINUTQ-UHFFFAOYSA-L",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1117.0,
        "name": "Mallotusinic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:8.52;1:9:13.45;1:25:6.87;1:26:7.84;1:34:9.71;1:35:10.94;1:38:3.45;1:54:9.07",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pedunculagin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pedunculagin; pedunculagin",
            "KEGG: C10236",
            "MetaCyc: CPD-17772"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H23O22",
        "id": "cpd07125",
        "inchikey": "IYMHVUYNBVWXKH-ZITZVVOASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.0,
        "name": "Pedunculagin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:10.13;1:40:9.54;1:46:13.32;1:47:7.37;1:48:6.86;1:51:7.89;1:53:13.92;1:55:8.38",
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    },
    {
        "abbreviation": "Proanthocyanidin A2",
        "abstract_compound": null,
        "aliases": [
            "Name: Epicatechin-(2beta->7,4beta->8)-epicatechin; Proanthocyanidin A2",
            "KEGG: C10237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H24O12",
        "id": "cpd07126",
        "inchikey": "NSEWTSAADLNHNH-LSBOWGMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.0,
        "name": "Proanthocyanidin A2",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.66;1:21:8.66;1:27:13.15;1:28:12.18;1:29:9.47;1:30:9.90;1:41:9.10;1:42:10.66",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Procyanidin B4",
        "abstract_compound": null,
        "aliases": [
            "Name: Catechin-(4alpha->8)-epicatechin; Procyanidin B4",
            "KEGG: C10238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 6.29,
        "formula": "C30H26O12",
        "id": "cpd07127",
        "inchikey": "XFZJEEAOWLFHDH-VUGKQVTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Procyanidin B4",
        "notes": [
            "GC",
            "EQ",
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        "pka": "1:12:9.48;1:19:8.69;1:20:12.38;1:31:9.88;1:39:9.13;1:40:11.09;1:41:10.52;1:42:12.97",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol",
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        "aliases": [
            "Name: Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol",
            "KEGG: C10239"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 9.47,
        "formula": "C45H38O18",
        "id": "cpd07128",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 866.0,
        "name": "Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol",
        "notes": [
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            "EQU"
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        "pka": "1:19:9.45;1:20:11.33;1:21:14.89;1:41:10.75;1:42:12.67;1:43:14.29;1:62:8.94;1:63:8.44",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Rugosin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Rugosin D",
            "KEGG: C10240"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C82H56O52",
        "id": "cpd07129",
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        "linked_compound": null,
        "mass": 1872.0,
        "name": "Rugosin D",
        "notes": [
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        "pka": "1:51:7.76;1:55:8.11;1:66:7.39;1:67:10.36;1:121:9.53;1:129:8.51;1:132:6.77;1:133:13.45",
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        "smiles": "O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(C(=O)O[C@@H]5O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7[O-])C(=O)O[C@H]6[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@H]5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3[O-])C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tellimagrandin I",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Desgalloyleugeniin; Tellimagrandin I",
            "KEGG: C10241"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd07130",
        "inchikey": "YKDNTEQLKGYZHT-HTCCRONFSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "Tellimagrandin I",
        "notes": [
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            "EQ"
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        "pka": "1:45:11.72;1:46:7.06;1:47:14.42;1:48:8.12;1:51:8.56;1:53:7.70;1:54:12.69;1:55:9.43",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Terminalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gallagic acid; Terminalin",
            "KEGG: C10242"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H8O16",
        "id": "cpd07131",
        "inchikey": "UGAJKWZVPNVCIO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.0,
        "name": "Terminalin",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:18:7.07;1:22:8.32;1:32:6.57;1:36:7.55;1:39:13.00;1:42:13.60;1:43:7.94;1:44:8.77",
        "pkb": "1:18:-4.88;1:22:-4.88;1:32:-7.38;1:36:-7.38;1:39:-6.73;1:42:-6.73;1:43:-7.26;1:44:-7.26",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4-Tetragalloyl-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-Tetragalloyl-alpha-D-glucose",
            "KEGG: C10243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -528.64,
        "deltagerr": 6.39,
        "formula": "C34H28O22",
        "id": "cpd07132",
        "inchikey": "XFLTYUCKJRFDOU-UEKZKNBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "1,2,3,4-Tetragalloyl-alpha-D-glucose",
        "notes": [
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            "EQU"
        ],
        "pka": "1:37:10.99;1:38:11.59;1:42:7.95;1:43:8.30;1:44:8.72;1:54:14.06;1:55:13.46;1:56:7.52",
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        "smiles": "O=C(O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](CO)O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agrostophyllin",
        "abstract_compound": null,
        "aliases": [
            "Name: Agrostophyllin",
            "KEGG: C10244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H14O4",
        "id": "cpd07133",
        "inchikey": "JUXGBQIIXCBKIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Agrostophyllin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.58",
        "pkb": "1:12:-5.38;1:16:-4.89;1:18:-5.13;1:20:-4.41",
        "smiles": "COc1cc2c3c(ccc4cc(O)c(OC)c(c43)CO2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astringin",
        "abstract_compound": null,
        "aliases": [
            "Name: Astringin; astringin",
            "KEGG: C10245",
            "MetaCyc: CPD-13764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -237.24,
        "deltagerr": 2.85,
        "formula": "C20H22O9",
        "id": "cpd07134",
        "inchikey": "LAGULUNXKKBIKA-DCLQHINKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Astringin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.10;1:6:11.89;1:17:8.49;1:24:12.45;1:27:14.42;1:28:13.23;1:29:15.03",
        "pkb": "1:4:-6.80;1:6:-6.78;1:17:-6.23;1:20:-4.40;1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "OC[C@H]1O[C@@H](Oc2ccc(O)cc2/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Batatasin I",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,7-Trimethoxyphenanthren-3-ol; Batatasin I",
            "KEGG: C10246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.77,
        "deltagerr": 4.01,
        "formula": "C17H16O4",
        "id": "cpd07135",
        "inchikey": "KGYHMWVRKYFQQR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Batatasin I",
        "notes": [
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            "EQU"
        ],
        "pka": "1:17:9.68",
        "pkb": "1:15:-4.39;1:16:-4.88;1:17:-5.12;1:18:-5.36",
        "smiles": "COc1cc(OC)c2c(ccc3cc(OC)c(O)cc32)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Batatasin IV",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[2-(2-Hydroxyphenyl)ethyl]-5-methoxyphenol; Batatasin IV",
            "KEGG: C10247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.88,
        "deltagerr": 1.6,
        "formula": "C15H16O3",
        "id": "cpd07136",
        "inchikey": "IUMFLNFLJUUODE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Batatasin IV",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.36;1:17:9.50",
        "pkb": "1:15:-5.48;1:16:-4.84;1:17:-5.72",
        "smiles": "COc1cc(O)cc(CCc2ccccc2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Blestriarene B",
        "abstract_compound": null,
        "aliases": [
            "Name: Blestriarene B",
            "KEGG: C10248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.53,
        "deltagerr": 6.78,
        "formula": "C30H24O6",
        "id": "cpd07137",
        "inchikey": "LCCDZCVHGDFKNQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Blestriarene B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.29;1:19:10.15;1:23:9.57;1:36:8.59",
        "pkb": "1:8:-5.83;1:14:-4.56;1:19:-5.50;1:23:-5.86;1:24:-5.16;1:36:-5.50",
        "smiles": "COc1cc(O)c(-c2c(O)cc(OC)c3c2ccc2cc(O)ccc23)c2c1-c1ccc(O)cc1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Canaliculatol",
        "abstract_compound": null,
        "aliases": [
            "Name: Canaliculatol",
            "KEGG: C10249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H32O9",
        "id": "cpd07138",
        "inchikey": "UXHSAOFTHSNXMK-KJEVTLEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 680.0,
        "name": "Canaliculatol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:9.21;1:24:10.36;1:27:10.73;1:28:9.77;1:30:9.50;1:37:8.82;1:44:11.19;1:51:10.05",
        "pkb": "1:22:-5.71;1:24:-5.45;1:27:-5.45;1:28:-5.64;1:30:-5.65;1:37:-5.96;1:44:-5.46;1:51:-5.46",
        "smiles": "Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3[C@@H]2c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2[C@H]3c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O4)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophorin",
            "KEGG: C10250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 212.45,
        "deltagerr": 2.66,
        "formula": "C24H28O4",
        "id": "cpd07139",
        "inchikey": "OEILZVSHVTYHKL-MZYNZGBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Chlorophorin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.33;1:18:10.40;1:27:9.79;1:28:9.00",
        "pkb": "1:17:-6.23;1:18:-6.23;1:27:-5.75;1:28:-6.14",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(O)cc2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coelogin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coelogin",
            "KEGG: C10251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H16O5",
        "id": "cpd07140",
        "inchikey": "QLYYIQVXUQYKGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Coelogin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:10.03;1:21:9.34",
        "pkb": "1:13:-4.44;1:16:-4.96;1:17:-4.92;1:19:-5.49;1:21:-5.71",
        "smiles": "COc1c(O)c2c3c(c1OC)CCc1cc(O)cc(c1-3)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Copalliferol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Copalliferol B",
            "KEGG: C10252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -133.76,
        "deltagerr": 5.9,
        "formula": "C42H32O9",
        "id": "cpd07141",
        "inchikey": "WJBCPQVBWGTJNA-GUOLYAGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 680.0,
        "name": "Copalliferol B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:11.11;1:31:9.87;1:35:9.27;1:36:10.29;1:46:8.56;1:47:10.67;1:48:8.97;1:51:9.55",
        "pkb": "1:30:-5.46;1:31:-5.65;1:35:-5.73;1:36:-5.67;1:46:-5.68;1:47:-5.68;1:48:-5.96;1:51:-5.96",
        "smiles": "Oc1ccc(C2=C(c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)c3c(O)cc(O)cc3[C@H]3[C@H]2c2cc(O)cc(O)c2[C@H]3c2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylbatatasin IV",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylbatatasin IV",
            "KEGG: C10253"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.56,
        "deltagerr": 1.65,
        "formula": "C14H14O3",
        "id": "cpd07142",
        "inchikey": "QNLYZTMYRVYPMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Demethylbatatasin IV",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.30;1:16:10.92;1:17:10.21",
        "pkb": "1:15:-5.67;1:16:-5.67;1:17:-5.48",
        "smiles": "Oc1cc(O)cc(CCc2ccccc2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydropinosylvin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydropinosylvin; dihydropinosylvin",
            "KEGG: C10254",
            "MetaCyc: CPD-6963",
            "PlantCyc: CPD-6963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.81,
        "deltagerr": 1.33,
        "formula": "C14H14O2",
        "id": "cpd07143",
        "inchikey": "LDBYHULIXFIJAZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Dihydropinosylvin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.35;1:16:10.80",
        "pkb": "1:15:-5.67;1:16:-5.67",
        "smiles": "Oc1cc(O)cc(CCc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroresveratrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroresveratrol",
            "KEGG: C10255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.56,
        "deltagerr": 1.65,
        "formula": "C14H14O3",
        "id": "cpd07144",
        "inchikey": "HITJFUSPLYBJPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Dihydroresveratrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.30;1:9:10.92;1:15:10.22",
        "pkb": "1:8:-5.67;1:9:-5.67;1:15:-5.44",
        "smiles": "Oc1ccc(CCc2cc(O)cc(O)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene",
            "KEGG: C10256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.95,
        "deltagerr": 2.19,
        "formula": "C16H18O4",
        "id": "cpd07145",
        "inchikey": "DLRAWGGINAZULN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.59;1:20:10.39",
        "pkb": "1:7:-4.60;1:8:-5.38;1:9:-5.23;1:20:-5.44",
        "smiles": "COc1cc(CCc2ccc(O)cc2)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene",
            "KEGG: C10257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.03,
        "deltagerr": 3.55,
        "formula": "C15H14O3",
        "id": "cpd07146",
        "inchikey": "RDKDIPDDUFMMMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.17;1:17:10.18",
        "pkb": "1:10:-5.82;1:16:-4.83;1:17:-5.49",
        "smiles": "COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Dihydro-5H-phenanthro[4,5-bcd]pyran-2,7-diol; Flavidin",
            "KEGG: C10258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12O3",
        "id": "cpd07147",
        "inchikey": "QMOLHJKSZMURCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Flavidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.11;1:18:9.85",
        "pkb": "1:14:-4.90;1:17:-5.99;1:18:-5.71",
        "smiles": "Oc1cc2c3c(c1)COc1cc(O)cc(c1-3)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glepidotin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Glepidotin C",
            "KEGG: C10259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.88,
        "deltagerr": 1.53,
        "formula": "C19H22O3",
        "id": "cpd07148",
        "inchikey": "NOPHUFYTJFIALJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Glepidotin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.52;1:8:10.86;1:14:14.61",
        "pkb": "1:7:-5.67;1:8:-5.67;1:14:-3.04",
        "smiles": "C=C(C)C(O)Cc1c(O)cc(CCc2ccccc2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gnetin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Gnetin A",
            "KEGG: C10260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H22O6",
        "id": "cpd07149",
        "inchikey": "SVSWTEAHRCVGAR-XJAAUWFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "Gnetin A",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.49;1:4:14.55;1:18:8.75;1:32:9.25;1:33:10.68;1:34:9.74",
        "pkb": "1:9:-8.29;1:18:-6.35;1:19:-5.57;1:32:-5.67;1:33:-5.67;1:34:-5.96",
        "smiles": "O=C1C=C(/C=C/c2ccc(O)cc2)[C@@H]2C(=O)[C@H]1[C@H](c1ccc(O)cc1)[C@H]2c1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hircinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Hircinol",
            "KEGG: C10261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.03,
        "deltagerr": 3.55,
        "formula": "C15H14O3",
        "id": "cpd07150",
        "inchikey": "UZIPEBBTICXJHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Hircinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.08;1:18:9.25",
        "pkb": "1:10:-4.86;1:14:-5.60;1:18:-5.72",
        "smiles": "COc1cc(O)cc2c1-c1c(O)cccc1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrangenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrangenol",
            "KEGG: C10262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.25,
        "deltagerr": 2.08,
        "formula": "C15H12O4",
        "id": "cpd07151",
        "inchikey": "DGKDFNDHPXVXHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Hydrangenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.87;1:19:9.25",
        "pkb": "1:8:-7.02;1:10:-4.30;1:19:-5.96",
        "smiles": "O=C1OC(c2ccc(O)cc2)Cc2cccc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amabiline",
        "abstract_compound": null,
        "aliases": [
            "Name: Amabiline; Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester",
            "KEGG: C10263"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -102.47,
        "deltagerr": 1.88,
        "formula": "C15H26NO4",
        "id": "cpd07152",
        "inchikey": "DRVWTOSBCBKXOR-WHOFXGATSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Amabiline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:11.34;1:20:14.80",
        "pkb": "1:3:8.36;1:13:-7.51;1:16:-4.40;1:20:-3.24",
        "smiles": "CC(C)[C@@](O)(C(=O)OCC1=CC[NH+]2CCC[C@@H]12)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid",
            "KEGG: C10264"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 140.38,
        "deltagerr": 1.92,
        "formula": "C21H21O4",
        "id": "cpd07153",
        "inchikey": "DFMCTODOEICLEB-ZRDIBKRKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.02;1:19:2.78",
        "pkb": "1:15:-4.87;1:16:-6.57",
        "smiles": "COc1cc(O)c(C(=O)[O-])c(/C=C/c2ccccc2)c1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobatatasin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobatatasin I",
            "KEGG: C10265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.77,
        "deltagerr": 4.01,
        "formula": "C17H16O4",
        "id": "cpd07154",
        "inchikey": "BQUYXVYTCAIRQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Isobatatasin I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.72",
        "pkb": "1:10:-4.88;1:17:-5.36;1:18:-4.39;1:19:-5.12",
        "smiles": "COc1cc(OC)c2c(ccc3cc(O)c(OC)cc32)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isorhapontin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isorhapontin",
            "KEGG: C10266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.25,
        "deltagerr": 2.25,
        "formula": "C21H24O9",
        "id": "cpd07155",
        "inchikey": "KLPUXMNQDCUPNO-DXKBKAGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Isorhapontin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.55;1:17:8.74;1:25:12.20;1:28:14.42;1:29:13.20;1:30:15.03",
        "pkb": "1:4:-5.01;1:6:-5.59;1:17:-6.23;1:21:-4.28;1:25:-3.95;1:28:-3.68;1:29:-3.65;1:30:-2.98",
        "smiles": "COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loroglossol",
        "abstract_compound": null,
        "aliases": [
            "Name: Loroglossol",
            "KEGG: C10267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.35,
        "deltagerr": 3.55,
        "formula": "C16H16O3",
        "id": "cpd07156",
        "inchikey": "HCZUQCKKYRIEGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Loroglossol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.64",
        "pkb": "1:10:-5.17;1:14:-5.60;1:18:-4.55",
        "smiles": "COc1cc2c(c(OC)c1)-c1c(O)cccc1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lunularic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Lunularic acid",
            "KEGG: C10268"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.22,
        "deltagerr": 1.34,
        "formula": "C15H13O4",
        "id": "cpd07157",
        "inchikey": "GFSQDOUEUWXRSL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Lunularic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:2.63;1:18:13.36;1:19:10.29",
        "pkb": "1:18:-6.29;1:19:-5.44",
        "smiles": "O=C([O-])c1c(O)cccc1CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lunularin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4'-Ethylenebisphenol; Lunularin",
            "KEGG: C10269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.81,
        "deltagerr": 1.33,
        "formula": "C14H14O2",
        "id": "cpd07158",
        "inchikey": "ILEYXPCRQKRNIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Lunularin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.88;1:16:10.50",
        "pkb": "1:10:-5.48;1:16:-5.44",
        "smiles": "Oc1ccc(CCc2cccc(O)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Marchantin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Marchantin A",
            "KEGG: C10270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H24O5",
        "id": "cpd07159",
        "inchikey": "LLMFFOXSSQHNFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Marchantin A",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.04;1:9:12.29;1:32:8.40",
        "pkb": "1:7:-4.03;1:8:-6.61;1:9:-6.35;1:24:-3.43;1:32:-6.33",
        "smiles": "Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-O-Methylbatatasin III",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-O-Methylbatatasin III",
            "KEGG: C10271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.19,
        "deltagerr": 2.04,
        "formula": "C16H18O3",
        "id": "cpd07160",
        "inchikey": "FDJURJXPMJANDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "3'-O-Methylbatatasin III",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.58",
        "pkb": "1:15:-5.13;1:16:-5.72;1:17:-4.53",
        "smiles": "COc1cccc(CCc2cc(O)cc(OC)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orchinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Dihydro-5,7-dimethoxyphenanthren-2-ol; Orchinol",
            "KEGG: C10272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.35,
        "deltagerr": 3.55,
        "formula": "C16H16O3",
        "id": "cpd07161",
        "inchikey": "HOVUVTNDNLNINP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Orchinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.88",
        "pkb": "1:10:-5.17;1:17:-4.54;1:18:-5.49",
        "smiles": "COc1cc2c(c(OC)c1)-c1ccc(O)cc1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyresveratrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyresveratrol",
            "KEGG: C10273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.3,
        "deltagerr": 2.1,
        "formula": "C14H12O4",
        "id": "cpd07162",
        "inchikey": "PDHAOJSHSJQANO-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Oxyresveratrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.47;1:16:10.47;1:17:9.07;1:18:9.90",
        "pkb": "1:15:-6.18;1:16:-6.18;1:17:-6.14;1:18:-5.75",
        "smiles": "Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phyllodulcin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phyllodulcin",
            "KEGG: C10274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.68,
        "deltagerr": 2.38,
        "formula": "C16H14O5",
        "id": "cpd07163",
        "inchikey": "PBILBHLAPJTJOT-CQSZACIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Phyllodulcin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.41;1:19:10.03",
        "pkb": "1:8:-7.02;1:10:-4.30;1:19:-5.11;1:20:-4.89",
        "smiles": "COc1ccc([C@H]2Cc3cccc(O)c3C(=O)O2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piceid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5-Trihydroxystilbene-3-beta-monoglucoside; 5,4'-dihydroxystilbene-3-O-beta-D-glucopyranoside; Piceid; Polydatin; piceid",
            "KEGG: C10275",
            "MetaCyc: CPD-6958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -197.76,
        "deltagerr": 2.66,
        "formula": "C20H22O8",
        "id": "cpd07164",
        "inchikey": "HSTZMXCBWJGKHG-PVOHRQTHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Piceid",
        "notes": [
            "GC"
        ],
        "pka": "1:15:8.60;1:17:9.22;1:23:12.20;1:26:14.42;1:27:13.20;1:28:15.03",
        "pkb": "1:15:-6.23;1:16:-5.37;1:17:-6.45;1:19:-4.30;1:23:-3.95;1:26:-3.68;1:27:-3.65;1:28:-2.98",
        "smiles": "OC[C@H]1OC(Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methoxy-3-stilbenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methoxy-3-stilbenol; Pinosylvin methyl ether; pinosylvin monomethylether",
            "KEGG: C10276",
            "MetaCyc: CPD-6964",
            "PlantCyc: CPD-6964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.12,
        "deltagerr": 1.49,
        "formula": "C15H14O2",
        "id": "cpd07165",
        "inchikey": "JVIXPWIEOVZVJC-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "5-Methoxy-3-stilbenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:8.88",
        "pkb": "1:15:-4.84;1:16:-6.23",
        "smiles": "COc1cc(O)cc(/C=C/c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anacrotine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anacrotine",
            "KEGG: C10277"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO6",
        "id": "cpd07166",
        "inchikey": "NPYPUYCITBTPSF-TZCAYXSXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Anacrotine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.76;1:24:12.35",
        "pkb": "1:2:7.64;1:11:-3.35;1:15:-6.96;1:20:-7.64;1:24:-3.95",
        "smiles": "C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3C[C@@H](O)[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rivularine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-7-Angelylheliotridine; Rivularine",
            "KEGG: C10278"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -45.99,
        "deltagerr": 1.77,
        "formula": "C13H20NO3",
        "id": "cpd07167",
        "inchikey": "TYGYPIIOOQNWBU-ZVRIXJHSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Rivularine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.11",
        "pkb": "1:3:8.08;1:12:-2.75;1:13:-7.10",
        "smiles": "C/C=C(/C)C(=O)O[C@H]1CC[NH+]2CC=C(CO)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Angularine",
        "abstract_compound": null,
        "aliases": [
            "Name: Angularine",
            "KEGG: C10279"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO6",
        "id": "cpd07168",
        "inchikey": "MCWACAVORNFEFS-HMNNQIDUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Angularine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.45;1:24:12.04",
        "pkb": "1:2:8.50;1:12:-3.04;1:15:-6.97;1:20:-7.67;1:24:-4.09",
        "smiles": "C=C1C/C(=C/C)C(=O)O[C@@H]2CC[NH+]3C[C@@H](O)[C@H](COC(=O)[C@]1(C)O)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Auriculine",
        "abstract_compound": null,
        "aliases": [
            "Name: Auriculine",
            "KEGG: C10280"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -156.17,
        "deltagerr": 3.05,
        "formula": "C31H46NO8",
        "id": "cpd07169",
        "inchikey": "FQXZITIIHQHGBC-KRYJLITLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 559.0,
        "name": "Auriculine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:12.20;1:29:14.42;1:31:13.20;1:32:15.03",
        "pkb": "1:4:-5.41;1:13:-4.31;1:20:-3.95;1:22:-6.97;1:29:-3.68;1:31:-3.65;1:32:-2.98;1:36:10.17",
        "smiles": "CC(C)=CCc1cc(C(=O)OC[C@H]2CC[NH+]3CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Prenyldihydropinosylvin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Prenyldihydropinosylvin",
            "KEGG: C10281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 207.63,
        "deltagerr": 1.61,
        "formula": "C19H22O2",
        "id": "cpd07170",
        "inchikey": "WRBJIPNZGJUCOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "4-Prenyldihydropinosylvin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.16;1:8:10.61",
        "pkb": "1:7:-5.72;1:8:-5.72",
        "smiles": "CC(C)=CCc1c(O)cc(CCc2ccccc2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clivoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Clivoline",
            "KEGG: C10282"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28NO7",
        "id": "cpd07171",
        "inchikey": "LIEIOJNANXUNDT-WIOQBUNOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Clivoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.45",
        "pkb": "1:6:-8.28;1:12:-6.59;1:13:6.96;1:23:-7.57;1:29:-7.09",
        "smiles": "C=C/C1=C/[C@@H](C)[C@](C)(OC(C)=O)C(=O)OC/C2=C/C[NH+](C)CC[C@@H](OC1=O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Prenyloxyresveratrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Prenyloxyresveratrol",
            "KEGG: C10283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.11,
        "deltagerr": 2.35,
        "formula": "C19H20O4",
        "id": "cpd07172",
        "inchikey": "FEHGVKWVMWWVQZ-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "4'-Prenyloxyresveratrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.33;1:8:10.40;1:22:9.00;1:23:9.79",
        "pkb": "1:7:-6.23;1:8:-6.23;1:22:-6.14;1:23:-5.75",
        "smiles": "CC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crotanecine",
        "abstract_compound": null,
        "aliases": [
            "Name: Crotanecine",
            "KEGG: C10284"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.68,
        "deltagerr": 1.62,
        "formula": "C8H14NO3",
        "id": "cpd07173",
        "inchikey": "VMWCRDCGNVMCGJ-BWZBUEFSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Crotanecine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.31;1:11:15.28;1:12:14.63",
        "pkb": "1:2:7.43;1:10:-3.46;1:11:-2.75;1:12:-3.33",
        "smiles": "OCC1=CC[NH+]2C[C@@H](O)[C@@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Prenylresveratrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Prenylresveratrol",
            "KEGG: C10285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.36,
        "deltagerr": 1.99,
        "formula": "C19H20O3",
        "id": "cpd07174",
        "inchikey": "WWFOQQIWOKJBSJ-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "4-Prenylresveratrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.35;1:8:9.96;1:22:9.06",
        "pkb": "1:7:-6.23;1:8:-6.23;1:22:-6.45",
        "smiles": "CC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doronine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-Secosenecionan-8,11,16-trione, 15,20-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl-; Doronine",
            "KEGG: C10286"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31ClNO8",
        "id": "cpd07175",
        "inchikey": "VGRSISYREBBIAL-XAHVSKGQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Doronine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:11.48;1:25:17.48",
        "pkb": "1:9:-7.79;1:14:-6.75;1:17:-4.34;1:20:-8.55;1:26:-7.28;1:29:6.93",
        "smiles": "CC(=O)O[C@@]1(C)C(=O)OC/C2=C/C[NH+](C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)Cl)C[C@H]1C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pterostilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: Pterostilbene; pterostilbene",
            "KEGG: C10287",
            "MetaCyc: CPD-6959",
            "PlantCyc: CPD-6959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.2,
        "deltagerr": 2.08,
        "formula": "C16H16O3",
        "id": "cpd07176",
        "inchikey": "VLEUZFDZJKSGMX-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Pterostilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.00",
        "pkb": "1:15:-6.45;1:16:-4.54;1:17:-5.17",
        "smiles": "COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhapontin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhaponticin; Rhapontin",
            "KEGG: C10288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.25,
        "deltagerr": 2.25,
        "formula": "C21H24O9",
        "id": "cpd07177",
        "inchikey": "GKAJCVFOJGXVIA-DXKBKAGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Rhapontin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.46;1:19:8.71;1:25:12.20;1:28:14.42;1:29:13.20;1:30:15.03",
        "pkb": "1:15:-5.01;1:16:-5.61;1:19:-6.23;1:21:-4.27;1:25:-3.95;1:28:-3.68;1:29:-3.65;1:30:-2.98",
        "smiles": "COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epsilon-Viniferin",
        "abstract_compound": null,
        "aliases": [
            "Name: epsilon-Viniferin; epsilon-viniferin",
            "KEGG: C10289",
            "MetaCyc: CPD-6960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.28,
        "deltagerr": 3.89,
        "formula": "C28H22O6",
        "id": "cpd07178",
        "inchikey": "FQWLMRXWKZGLFI-DAFODLJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "epsilon-Viniferin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.51;1:14:8.96;1:26:9.77;1:33:9.33;1:34:10.70",
        "pkb": "1:13:-6.45;1:14:-6.21;1:17:-4.91;1:26:-5.96;1:33:-5.67;1:34:-5.67",
        "smiles": "Oc1ccc(/C=C/c2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acamelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acamelin",
            "KEGG: C10290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.73,
        "deltagerr": 2.54,
        "formula": "C10H8O4",
        "id": "cpd07179",
        "inchikey": "DNQLVCZXYPFUHF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Acamelin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-8.25;1:7:-5.16;1:13:-3.09",
        "smiles": "COC1=CC(=O)c2cc(C)oc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alizarin 2-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-methoxyanthraquinone; Alizarin 2-methyl ether",
            "KEGG: C10291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.01,
        "deltagerr": 3.6,
        "formula": "C15H10O4",
        "id": "cpd07180",
        "inchikey": "BYQWRZGQEZAOPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Alizarin 2-methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.77",
        "pkb": "1:8:-8.26;1:10:-4.78;1:12:-7.42;1:15:-4.91",
        "smiles": "COc1ccc2c(c1O)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkannin",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkannin; shikonin",
            "KEGG: C10292",
            "MetaCyc: CPD-9322",
            "PlantCyc: CPD-9322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.04,
        "deltagerr": 2.87,
        "formula": "C16H16O5",
        "id": "cpd07181",
        "inchikey": "NEZONWMXZKDMKF-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Alkannin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.50;1:14:10.29;1:17:14.30",
        "pkb": "1:8:-9.37;1:10:-5.57;1:12:-7.40;1:14:-5.56;1:17:-3.11",
        "smiles": "CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkannin beta,beta-dimethylacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkannin beta,beta-dimethylacrylate",
            "KEGG: C10293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.59,
        "deltagerr": 3.14,
        "formula": "C21H22O6",
        "id": "cpd07182",
        "inchikey": "BATBOVZTQBLKIL-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Alkannin beta,beta-dimethylacrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.50;1:14:10.29",
        "pkb": "1:8:-9.39;1:10:-5.57;1:12:-7.52;1:14:-5.56;1:21:-6.72",
        "smiles": "CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aloe-emodin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aloe-emodin",
            "KEGG: C10294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.23,
        "deltagerr": 3.95,
        "formula": "C15H10O5",
        "id": "cpd07183",
        "inchikey": "YDQWDHRMZQUTBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Aloe-emodin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.80;1:18:14.89;1:20:8.46",
        "pkb": "1:8:-7.47;1:11:-8.34;1:13:-5.66;1:18:-2.95;1:20:-5.65",
        "smiles": "O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alteichin",
        "abstract_compound": null,
        "aliases": [
            "Name: Alteichin; Alterperylenol",
            "KEGG: C10295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O6",
        "id": "cpd07184",
        "inchikey": "MTOHOIPTYJIUCH-KPOBHBOGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Alteichin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.15;1:18:8.95;1:20:16.30;1:21:14.57;1:26:8.27",
        "pkb": "1:7:-3.65;1:17:-7.28;1:18:-5.62;1:21:-3.04;1:25:-7.90;1:26:-5.61",
        "smiles": "O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)C=CC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Altersolanol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Altersolanol A",
            "KEGG: C10296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -212.01,
        "deltagerr": 2.76,
        "formula": "C16H16O8",
        "id": "cpd07185",
        "inchikey": "VSMBLBOUQJNJIL-JJXSEGSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Altersolanol A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.03;1:14:14.11;1:16:12.42;1:19:13.22;1:21:8.13",
        "pkb": "1:8:-9.41;1:10:-3.57;1:12:-7.47;1:14:-3.63;1:16:-3.72;1:19:-3.70;1:21:-5.41;1:23:-4.86",
        "smiles": "COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthragallol",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthragallol",
            "KEGG: C10297"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.72,
        "deltagerr": 5.11,
        "formula": "C14H7O5",
        "id": "cpd07186",
        "inchikey": "AHKDJQYHVWSRLT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Anthragallol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:6.95;1:15:9.63;1:17:11.58",
        "pkb": "1:8:-8.24;1:10:-5.69;1:12:-7.40;1:15:-7.61;1:17:-7.00",
        "smiles": "O=C1c2ccccc2C(=O)c2c1cc(O)c([O-])c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ardisianone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ardisianone",
            "KEGG: C10298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 237.31,
        "deltagerr": 2.11,
        "formula": "C24H38O5",
        "id": "cpd07187",
        "inchikey": "CVZNKLNAHBTINT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Ardisianone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.94;1:13:-9.66;1:19:-7.01",
        "smiles": "CCCCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Angelyl-9-echimidinylretronecine; Echimidine",
            "KEGG: C10299"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -195.92,
        "deltagerr": 2.11,
        "formula": "C20H32NO7",
        "id": "cpd07188",
        "inchikey": "HRSGCYGUWHGOPY-LYHHMGRNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Echimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:10.55;1:27:14.32;1:28:15.04",
        "pkb": "1:4:7.14;1:16:-7.68;1:20:-6.96;1:25:-4.75;1:27:-3.34;1:28:-3.27",
        "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aristolindiquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Aristolindiquinone",
            "KEGG: C10300"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.3,
        "deltagerr": 2.16,
        "formula": "C12H9O4",
        "id": "cpd07189",
        "inchikey": "BEBGSFZOQXPJCT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "Aristolindiquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:14:8.94;1:15:5.15",
        "pkb": "1:8:-9.54;1:12:-7.69;1:14:-6.30;1:15:-5.48",
        "smiles": "CC1=C([O-])C(=O)c2c(C)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Europine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Lasiocarpylheliotridine; Europine",
            "KEGG: C10301"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -167.12,
        "deltagerr": 1.92,
        "formula": "C16H28NO6",
        "id": "cpd07190",
        "inchikey": "ZNEMYFCJOCCUJN-VFFTVRQLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Europine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.21;1:17:10.54;1:23:14.82",
        "pkb": "1:6:7.82;1:13:-3.02;1:16:-7.56;1:17:-4.75;1:18:-4.15;1:23:-3.34",
        "smiles": "CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[NH+]2CC[C@H](O)[C@@H]12)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arnebinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Arnebinone",
            "KEGG: C10302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.99,
        "deltagerr": 2.62,
        "formula": "C18H22O4",
        "id": "cpd07191",
        "inchikey": "OXNJGMNJOVOFOW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Arnebinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-6.07;1:20:-4.72",
        "smiles": "C=CC1(C)CCC(C(=C)C)C2=C1C(=O)C(OC)=C(OC)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aurantio-obtusin beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Aurantio-obtusin beta-D-glucoside",
            "KEGG: C10303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.71,
        "deltagerr": 4.58,
        "formula": "C23H24O12",
        "id": "cpd07192",
        "inchikey": "LQYQYAJWKXDTHR-PHVGODQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Aurantio-obtusin beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.84;1:26:8.14;1:30:12.20;1:33:14.42;1:34:13.20;1:35:15.03",
        "pkb": "1:13:-4.55;1:21:-5.06;1:24:-4.29;1:26:-6.09;1:30:-3.95;1:33:-3.68;1:34:-3.65;1:35:-2.98",
        "smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fulvine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fulvine",
            "KEGG: C10304"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24NO5",
        "id": "cpd07193",
        "inchikey": "PSUFRPOAICRSTC-ZLGRWFNRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Fulvine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.05",
        "pkb": "1:3:8.08;1:14:-7.75;1:19:-7.02;1:21:-3.21",
        "smiles": "C[C@@H]1C(=O)OCC2=CC[NH+]3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aloin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aloin; Aloin A; Barbaloin; aloin A; barbaloin",
            "KEGG: C10305",
            "MetaCyc: CPD-11590",
            "PlantCyc: CPD-11590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -255.44,
        "deltagerr": 3.3,
        "formula": "C21H22O9",
        "id": "cpd07194",
        "inchikey": "AFHJQYHRLPMKHU-HNQWYIDQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Aloin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.76;1:18:13.47;1:21:8.31;1:24:8.97;1:27:14.26;1:28:15.15;1:29:12.59;1:30:14.71",
        "pkb": "1:18:-3.63;1:21:-5.63;1:24:-5.62;1:27:-3.64;1:28:-2.88;1:29:-3.64;1:30:-2.98",
        "smiles": "O=C1c2c(O)cccc2[C@@H](C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bikaverin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,11-Dihydroxy-3,8-dimethoxy-1-methyl-10H-benzo[b]xanthene-7,10,12-trione; Bikaverin; bikaverin; lycopersin",
            "KEGG: C10306",
            "MetaCyc: CPD-18207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.11,
        "deltagerr": 4.43,
        "formula": "C20H14O8",
        "id": "cpd07195",
        "inchikey": "ZOQMSOSJEWBMHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Bikaverin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.06;1:12:7.15",
        "pkb": "1:6:-3.75;1:8:-5.28;1:10:-7.78;1:12:-5.99;1:19:-8.39;1:25:-5.23;1:26:-4.66",
        "smiles": "COC1=CC(=O)c2c(c(O)c3oc4cc(OC)cc(C)c4c(=O)c3c2O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cascaroside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Cascaroside A",
            "KEGG: C10307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.92,
        "deltagerr": 3.69,
        "formula": "C27H32O14",
        "id": "cpd07196",
        "inchikey": "MNAYRSRTNMVAPR-ZHVWOXMGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "Cascaroside A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.25;1:18:14.75;1:23:8.53;1:27:13.63;1:30:12.63;1:35:12.05;1:38:14.29;1:39:13.14",
        "pkb": "1:18:-3.63;1:23:-5.63;1:27:-3.64;1:30:-3.64;1:35:-3.95;1:38:-3.68;1:39:-3.65",
        "smiles": "O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cassiamin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Cassiamin C",
            "KEGG: C10308"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -52.73,
        "deltagerr": 8.7,
        "formula": "C30H17O8",
        "id": "cpd07197",
        "inchikey": "VUPMYTWJSPRETC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "Cassiamin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.71;1:21:7.62;1:24:6.97;1:37:8.16",
        "pkb": "1:8:-6.17;1:10:-7.66;1:12:-7.17;1:21:-6.05;1:24:-6.17;1:31:-8.64;1:33:-8.14;1:37:-6.05",
        "smiles": "Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=O)c1c(O)cccc1C3=O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cercosporin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cercosporin",
            "KEGG: C10309"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H25O10",
        "id": "cpd07198",
        "inchikey": "DGAZLNHJYDOWLG-QWRGUYRKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "Cercosporin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:7.03;1:27:14.43;1:34:15.33;1:36:6.42;1:39:15.91",
        "pkb": "1:18:-0.83;1:19:-6.91;1:23:-1.06;1:34:-2.54;1:35:-1.43;1:36:-6.91;1:39:-2.54",
        "smiles": "COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc([O-])c(c1=O)c62)OCO5)c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chimaphilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chimaphilin; Chimaphylin",
            "KEGG: C10310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.23,
        "deltagerr": 2.22,
        "formula": "C12H10O2",
        "id": "cpd07199",
        "inchikey": "YZACZIYTZCJVSN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Chimaphilin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-9.09;1:11:-7.15",
        "smiles": "CC1=CC(=O)c2ccc(C)cc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Chloroemodin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Chloroemodin",
            "KEGG: C10311"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.69,
        "deltagerr": 5.2,
        "formula": "C15H8ClO5",
        "id": "cpd07200",
        "inchikey": "AVSZOSVPTLSHOV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "7-Chloroemodin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.43;1:15:5.98;1:20:8.41",
        "pkb": "1:8:-7.47;1:11:-8.34;1:13:-6.12;1:15:-7.43;1:20:-5.65",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc([O-])c(Cl)c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Danthron",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Dihydroxyanthraquinone; Chrysazin; Danthron",
            "KEGG: C10312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.45,
        "deltagerr": 3.88,
        "formula": "C14H8O4",
        "id": "cpd07201",
        "inchikey": "QBPFLULOKWLNNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Danthron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.89;1:17:8.54",
        "pkb": "1:8:-8.34;1:10:-5.65;1:12:-7.47;1:17:-5.65",
        "smiles": "O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chryso-obtusin glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Chryso-obtusin glucoside",
            "KEGG: C10313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.0,
        "deltagerr": 5.16,
        "formula": "C25H28O12",
        "id": "cpd07202",
        "inchikey": "QBFJCZWBSLFTEE-UWBHIVAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "Chryso-obtusin glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:12.20;1:34:13.20;1:35:14.42;1:37:15.03",
        "pkb": "1:8:-5.48;1:18:-4.63;1:21:-5.02;1:27:-4.13;1:31:-3.95;1:34:-3.68;1:35:-3.65;1:37:-2.98",
        "smiles": "COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysarobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysarobin; Chrysophanic acid 9-anthrone; Chrysophanol anthrone; chrysarobin; chrysophanic acid-9-anthrone; chrysophanol anthrone; chrysophanol-9-anthrone; chrysothrone",
            "KEGG: C10314",
            "MetaCyc: CPD-11587",
            "PlantCyc: CPD-11587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.34,
        "deltagerr": 3.94,
        "formula": "C15H12O3",
        "id": "cpd07203",
        "inchikey": "ZZBWSNKBZKPGAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Chrysarobin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.40;1:12:9.17;1:18:8.52",
        "pkb": "1:10:-7.77;1:12:-5.62;1:18:-5.62",
        "smiles": "Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysophanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Dihydroxy-3-methylanthraquinone; 1,8-dihydroxy-3-methyl-9,10-anthracenedione; 1,8-dihydroxy-3-methyl-9,10-anthraquinone; 1,8-dihydroxy-3-methylanthraquinone; 4,5-dihydroxy-2-methylanthraquinone; Chrysophanic acid; Chrysophanol; chrysophanic acid; chrysophanol",
            "KEGG: C10315",
            "MetaCyc: CPD-8216",
            "PlantCyc: CPD-8216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.78,
        "deltagerr": 3.96,
        "formula": "C15H10O4",
        "id": "cpd07204",
        "inchikey": "LQGUBLBATBMXHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Chrysophanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.59;1:19:7.94",
        "pkb": "1:8:-7.46;1:11:-8.33;1:13:-5.65;1:19:-5.65",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysophanol 8-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysophanol 8-O-beta-D-glucoside; Chrysophanol 8-glucoside",
            "KEGG: C10316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.58,
        "deltagerr": 3.69,
        "formula": "C21H20O9",
        "id": "cpd07205",
        "inchikey": "WMMOMSNMMDMSRB-JNHRPPPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Chrysophanol 8-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:8.29;1:24:12.20;1:28:14.42;1:29:13.20;1:30:15.03",
        "pkb": "1:7:-5.40;1:12:-7.67;1:17:-4.31;1:20:-5.65;1:24:-3.95;1:28:-3.68;1:29:-3.65;1:30:-2.98",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coleone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Coleone A",
            "KEGG: C10317"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -130.64,
        "deltagerr": 3.23,
        "formula": "C20H21O6",
        "id": "cpd07206",
        "inchikey": "WKRCSOAPKREAOF-GFOWMXPYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Coleone A",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.31;1:14:11.65;1:23:5.32",
        "pkb": "1:6:-5.08;1:13:-5.46;1:14:-4.33;1:20:-9.56;1:22:-7.73;1:23:-5.40",
        "smiles": "C=CC[C@]1(C)c2c(C)c3c(c(O)c2OC1O)C(=O)C(C(C)C)=C([O-])C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Conocurvone",
        "abstract_compound": null,
        "aliases": [
            "Name: Conocurvone",
            "KEGG: C10318"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 360.38,
        "deltagerr": 11.62,
        "formula": "C60H54O11",
        "id": "cpd07207",
        "inchikey": "IJDNMADFCZSLQD-UPMPAGDASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.0,
        "name": "Conocurvone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.30;1:23:5.49",
        "pkb": "1:14:-7.35;1:16:-9.23;1:18:-5.72;1:21:-8.10;1:23:-5.71;1:36:-4.45;1:45:-4.93;1:49:-5.40",
        "smiles": "CC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])C(=O)c5c(ccc6c5C=C[C@@](C)(CCC=C(C)C)O6)C4=O)C(=O)c4c(ccc5c4C=C[C@@](C)(CCC=C(C)C)O5)C2=O)C3=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heliosupine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Angelyl-9-echimidinylheliotridine; Heliosupine",
            "KEGG: C10319"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -195.92,
        "deltagerr": 2.11,
        "formula": "C20H32NO7",
        "id": "cpd07208",
        "inchikey": "HRSGCYGUWHGOPY-UKLMUADPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Heliosupine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:10.55;1:26:14.32;1:27:15.04",
        "pkb": "1:2:7.14;1:14:-7.68;1:17:-6.96;1:22:-4.75;1:26:-3.34;1:27:-3.27",
        "smiles": "C/C=C(/C)C(=O)O[C@H]1CC[NH+]2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cornudentanone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cornudentanone",
            "KEGG: C10320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 194.99,
        "deltagerr": 2.0,
        "formula": "C22H34O5",
        "id": "cpd07209",
        "inchikey": "JIUGZSYPFREDLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Cornudentanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.94;1:13:-9.66;1:19:-7.01",
        "smiles": "CCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heliotridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Heliotridine",
            "KEGG: C10321"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -31.84,
        "deltagerr": 1.64,
        "formula": "C8H14NO2",
        "id": "cpd07210",
        "inchikey": "HJSJELVDQOXCHO-JGVFFNPUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Heliotridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.39;1:11:15.20",
        "pkb": "1:2:8.05;1:10:-3.02;1:11:-2.75",
        "smiles": "OCC1=CC[NH+]2CC[C@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyperaquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-6-prop-1-en-2-ylfuro[3,2-f][1]benzofuran-4,8-dione; Cyperaquinone",
            "KEGG: C10322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.93,
        "deltagerr": 4.36,
        "formula": "C14H10O4",
        "id": "cpd07211",
        "inchikey": "KFMPVUGBZZOSGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Cyperaquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-3.53;1:8:-9.68;1:11:-8.25;1:12:-2.81",
        "smiles": "C=C(C)c1cc2c(o1)C(=O)c1occ(C)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cypripedin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cypripedin",
            "KEGG: C10323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.97,
        "deltagerr": 3.55,
        "formula": "C16H12O5",
        "id": "cpd07212",
        "inchikey": "BMYGDZTYQFCHKI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Cypripedin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.33",
        "pkb": "1:13:-7.97;1:15:-4.63;1:18:-5.52;1:20:-5.23",
        "smiles": "COC1=CC(=O)c2c(ccc3c(OC)c(O)ccc23)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heliotrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Heliotrylheliotridine; Heliotrine",
            "KEGG: C10324"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -127.66,
        "deltagerr": 1.85,
        "formula": "C16H28NO5",
        "id": "cpd07213",
        "inchikey": "LMFKRLGHEKVMNT-UJDVCPFMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Heliotrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.48;1:19:11.33",
        "pkb": "1:3:7.82;1:10:-3.02;1:14:-7.53;1:19:-4.40;1:21:-4.14",
        "smiles": "CO[C@H](C)[C@](O)(C(=O)OCC1=CC[NH+]2CC[C@H](O)[C@@H]12)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxylapachol",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxylapachol",
            "KEGG: C10325"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.75,
        "deltagerr": 2.22,
        "formula": "C15H14O2",
        "id": "cpd07214",
        "inchikey": "OSDFYZPKJKRCRR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Deoxylapachol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-9.12;1:11:-7.17",
        "smiles": "CC(C)=CCC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Indicine",
            "KEGG: C10326"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -142.31,
        "deltagerr": 1.8,
        "formula": "C15H26NO5",
        "id": "cpd07215",
        "inchikey": "SFVVQRJOGUKCEG-XTWPYSKKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Indicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.31;1:17:14.97;1:18:11.34",
        "pkb": "1:3:7.82;1:10:-3.02;1:14:-7.51;1:17:-3.24;1:18:-4.40",
        "smiles": "CC(C)[C@](O)(C(=O)OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digiferrugineol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-hydroxymethylanthraquinone; Digiferrugineol",
            "KEGG: C10327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.16,
        "deltagerr": 3.65,
        "formula": "C15H10O4",
        "id": "cpd07216",
        "inchikey": "JCZCSQSSSAHDCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Digiferrugineol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.64;1:18:14.81",
        "pkb": "1:8:-8.24;1:10:-4.94;1:12:-7.40;1:18:-3.04",
        "smiles": "O=C1c2ccccc2C(=O)c2c1ccc(CO)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Integerrimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Integerrimine",
            "KEGG: C10328"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO5",
        "id": "cpd07217",
        "inchikey": "HKODIGSRFALUTA-IKZAEVNJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Integerrimine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.37",
        "pkb": "1:3:8.14;1:14:-6.95;1:19:-7.63;1:22:-3.95",
        "smiles": "C/C=C1\\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Dihydroxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydroxy-2-methylanthraquinone",
            "KEGG: C10329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.67,
        "deltagerr": 3.96,
        "formula": "C15H10O4",
        "id": "cpd07218",
        "inchikey": "JXHLSZPLSSDYCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "1,4-Dihydroxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.53;1:14:8.71",
        "pkb": "1:8:-8.31;1:10:-5.55;1:12:-7.48;1:14:-5.57",
        "smiles": "Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Intermedine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-(+)-Trachelanthylretronecine; Intermedine",
            "KEGG: C10330"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -142.31,
        "deltagerr": 1.8,
        "formula": "C15H26NO5",
        "id": "cpd07219",
        "inchikey": "SFVVQRJOGUKCEG-OPQSFPLASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Intermedine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.31;1:17:14.97;1:18:11.34",
        "pkb": "1:3:7.82;1:10:-3.02;1:14:-7.51;1:17:-3.24;1:18:-4.40",
        "smiles": "CC(C)[C@@](O)(C(=O)OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dimethoxybenzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dimethoxybenzoquinone; 2,6-Dimetoxy-p-benzoquinone; 2,6-dimethoxy-1,4-benzoquinone; 2,6-dimethoxy-p-benzoquinone",
            "KEGG: C10331",
            "MetaCyc: CPD-14556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.15,
        "deltagerr": 1.68,
        "formula": "C8H8O4",
        "id": "cpd07220",
        "inchikey": "OLBNOBQOQZRLMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "2,6-Dimethoxybenzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.65;1:10:-5.50",
        "smiles": "COC1=CC(=O)C=C(OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diospyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Diospyrin",
            "KEGG: C10332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.03,
        "deltagerr": 5.52,
        "formula": "C22H14O6",
        "id": "cpd07221",
        "inchikey": "WRFTYMHHWSAKSK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Diospyrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:7.22;1:25:8.05",
        "pkb": "1:8:-8.93;1:11:-6.18;1:16:-7.58;1:23:-9.55;1:25:-6.04;1:28:-6.96",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)C=CC3=O)=CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isatidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isatidine; Retrorsine N-oxide",
            "KEGG: C10333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H25NO7",
        "id": "cpd07222",
        "inchikey": "IDIMIWQPUHURPV-WTWIWYCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Isatidine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:11.44;1:26:14.97",
        "pkb": "1:7:-0.08;1:15:-6.96;1:20:-7.66;1:24:-4.35;1:26:-3.18",
        "smiles": "C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dothistromin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dothistromin",
            "KEGG: C10334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.11,
        "deltagerr": 5.4,
        "formula": "C18H12O9",
        "id": "cpd07223",
        "inchikey": "FBPGRTYADYGYRG-AHBCHLHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Dothistromin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:11.77;1:11:8.10;1:17:12.55;1:25:10.26;1:27:8.73",
        "pkb": "1:6:-5.38;1:9:-4.26;1:11:-4.73;1:13:-4.42;1:17:-3.98;1:21:-7.84;1:25:-5.57;1:27:-5.57",
        "smiles": "O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@]1(O)C[C@H](O)O[C@@H]1O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Droserone",
        "abstract_compound": null,
        "aliases": [
            "Name: Droserone",
            "KEGG: C10335"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.67,
        "deltagerr": 2.11,
        "formula": "C11H7O4",
        "id": "cpd07224",
        "inchikey": "CQDXJBJBEQPBEM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Droserone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.68;1:14:4.88",
        "pkb": "1:8:-9.62;1:10:-5.66;1:12:-7.61;1:14:-5.59",
        "smiles": "CC1=C([O-])C(=O)c2c(O)cccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isolycopsamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isolycopsamine",
            "KEGG: C10336"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -142.31,
        "deltagerr": 1.8,
        "formula": "C15H26NO5",
        "id": "cpd07225",
        "inchikey": "OMMHYUSJYAJBDU-BPGGGUHBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Isolycopsamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.28;1:17:11.34;1:21:14.63",
        "pkb": "1:3:7.80;1:10:-2.75;1:13:-7.99;1:17:-4.40;1:21:-3.24",
        "smiles": "CC(C)[C@](O)(C(=O)O[C@@H]1CC[NH+]2CC=C(CO)[C@H]12)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dunnione",
        "abstract_compound": null,
        "aliases": [
            "Name: Dunnione",
            "KEGG: C10337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.54,
        "deltagerr": 2.63,
        "formula": "C15H14O3",
        "id": "cpd07226",
        "inchikey": "WGENOABUKBFVAA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Dunnione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-4.88;1:17:-9.03",
        "smiles": "CC1OC2=C(C(=O)C(=O)c3ccccc32)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-((1S)-1-(Acetyloxy)-4-methyl-3-pentenyl)-8-hydroxy-5-methoxy-1,4-naphthalenedione; Echinone",
            "KEGG: C10338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.47,
        "deltagerr": 2.95,
        "formula": "C19H20O6",
        "id": "cpd07227",
        "inchikey": "SCIUCADXFKAPEB-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Echinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.65",
        "pkb": "1:6:-4.88;1:10:-9.24;1:13:-5.58;1:15:-7.48;1:22:-6.84",
        "smiles": "COc1c([C@H](CC=C(C)C)OC(C)=O)cc(O)c2c1C(=O)C=CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jacobine",
        "abstract_compound": null,
        "aliases": [
            "Name: Jacobine",
            "KEGG: C10339"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO6",
        "id": "cpd07228",
        "inchikey": "IAPHXJRHXBQDQJ-WKMWQDDRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Jacobine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.38",
        "pkb": "1:3:-4.37;1:8:-8.17;1:17:-3.95;1:18:7.92;1:22:-7.39",
        "smiles": "C[C@@H]1O[C@@]12C[C@@H](C)[C@@](C)(O)C(=O)OCC1=CC[NH+]3CC[C@@H](OC2=O)[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eleutherin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eleutherin",
            "KEGG: C10340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.61,
        "deltagerr": 2.74,
        "formula": "C16H16O4",
        "id": "cpd07229",
        "inchikey": "IAJIIJBMBCZPSW-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Eleutherin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-9.42;1:10:-4.96;1:12:-7.45;1:17:-4.12",
        "smiles": "COc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lasiocarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Angelyl-9-lasiocarpylheliotridine; Lasiocarpine",
            "KEGG: C10341"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -181.27,
        "deltagerr": 2.16,
        "formula": "C21H34NO7",
        "id": "cpd07230",
        "inchikey": "QHOZSLCIKHUPSU-GTZNJGJUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.0,
        "name": "Lasiocarpine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:10.54;1:26:14.55",
        "pkb": "1:2:7.14;1:14:-7.69;1:17:-6.97;1:22:-4.75;1:26:-3.34;1:28:-4.14",
        "smiles": "C/C=C(/C)C(=O)O[C@H]1CC[NH+]2CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Embelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Embelin",
            "KEGG: C10342"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.59,
        "deltagerr": 2.05,
        "formula": "C17H25O4",
        "id": "cpd07231",
        "inchikey": "IRSFLDGTOHBADP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Embelin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:5.16;1:11:9.47",
        "pkb": "1:8:-5.34;1:11:-5.33",
        "smiles": "CCCCCCCCCCCC1=C([O-])C(=O)C=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emodin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione; 1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone; 3-Methyl-1,6,8-trihydroxyanthraquinone; 6-Methyl-1,3,8-trihydroxyanthraquinone; Emodin; Emodol; emodin",
            "CornCyc: CPD-8215",
            "KEGG: C10343",
            "MetaCyc: CPD-8215",
            "PlantCyc: CPD-8215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.35,
        "deltagerr": 4.3,
        "formula": "C15H10O5",
        "id": "cpd07232",
        "inchikey": "RHMXXJGYXNZAPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Emodin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.29;1:18:9.08;1:20:7.29",
        "pkb": "1:8:-8.33;1:10:-5.65;1:12:-7.47;1:18:-5.36;1:20:-6.67",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Latifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Latifoline; Latifoline",
            "KEGG: C10344"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -182.74,
        "deltagerr": 2.24,
        "formula": "C20H28NO7",
        "id": "cpd07233",
        "inchikey": "LZKFLVDOCDILCY-CYSCPGKSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Latifoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:11.03",
        "pkb": "1:7:7.14;1:18:-7.79;1:20:-6.73;1:26:-7.24;1:28:-4.53",
        "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@]3(O)[C@H](C)C(=O)O[C@@H]3C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emodin 8-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone; Emodin 8-glucoside",
            "KEGG: C10345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.26,
        "deltagerr": 4.0,
        "formula": "C21H20O10",
        "id": "cpd07234",
        "inchikey": "HSWIRQIYASIOBE-JNHRPPPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Emodin 8-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.24;1:21:8.38;1:25:12.20;1:29:14.42;1:30:13.20;1:31:15.03",
        "pkb": "1:7:-5.41;1:17:-6.72;1:18:-4.31;1:21:-5.65;1:25:-3.95;1:29:-3.68;1:30:-3.65;1:31:-2.98",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Frangulin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Frangulin A",
            "KEGG: C10346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.51,
        "deltagerr": 4.02,
        "formula": "C21H20O9",
        "id": "cpd07235",
        "inchikey": "DTTVUKLWJFJOHO-FUCRAMRQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Frangulin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.86;1:20:8.54;1:25:12.21;1:28:14.75;1:30:13.27",
        "pkb": "1:8:-7.69;1:13:-5.41;1:15:-5.38;1:20:-5.65;1:23:-4.29;1:25:-3.95;1:28:-3.68;1:30:-3.61",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycopsamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Viridiflorylretronecine; Lycopsamine",
            "KEGG: C10347"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -142.31,
        "deltagerr": 1.8,
        "formula": "C15H26NO5",
        "id": "cpd07236",
        "inchikey": "SFVVQRJOGUKCEG-ZGFBFQLVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Lycopsamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.97;1:17:14.31;1:18:11.34",
        "pkb": "1:3:7.82;1:13:-7.51;1:16:-3.24;1:17:-3.02;1:18:-4.40",
        "smiles": "CC(C)[C@@](O)(C(=O)OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Macrophylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Macrophylline",
            "KEGG: C10348"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -58.13,
        "deltagerr": 1.87,
        "formula": "C13H22NO3",
        "id": "cpd07237",
        "inchikey": "LVZCTOQMFLAKLI-CSZIUDOQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Macrophylline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.46",
        "pkb": "1:3:9.68;1:10:-3.04;1:14:-6.85",
        "smiles": "C/C=C(/C)C(=O)OC[C@H]1[C@@H](O)C[NH+]2CCC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Frangulin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Frangulin B",
            "KEGG: C10349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.95,
        "deltagerr": 4.01,
        "formula": "C20H18O9",
        "id": "cpd07238",
        "inchikey": "AEQMIFRODRFTJF-SLFFLAALSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Frangulin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.86;1:20:8.54;1:26:11.86;1:27:13.24;1:29:15.18",
        "pkb": "1:8:-7.69;1:13:-5.41;1:15:-5.38;1:20:-5.65;1:22:-4.28;1:26:-4.05;1:27:-4.04;1:29:-3.14",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monocrotaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Monocrotaline",
            "KEGG: C10350"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24NO6",
        "id": "cpd07239",
        "inchikey": "QVCMHGGNRFRMAD-XFGHUUIASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Monocrotaline",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.94;1:23:11.49",
        "pkb": "1:3:8.08;1:14:-7.87;1:19:-7.26;1:21:-3.60;1:23:-4.33",
        "smiles": "C[C@H]1C(=O)O[C@@H]2CC[NH+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranylbenzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Geranylbenzoquinone",
            "KEGG: C10351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 194.39,
        "deltagerr": 2.32,
        "formula": "C16H20O2",
        "id": "cpd07240",
        "inchikey": "GAJSCEURGWVNBZ-NTUHNPAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Geranylbenzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.91",
        "smiles": "CC(C)=CCC/C(C)=C/CC1=CC(=O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hibiscoquinone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Hibiscoquinone A",
            "KEGG: C10352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.99,
        "deltagerr": 2.68,
        "formula": "C15H14O4",
        "id": "cpd07241",
        "inchikey": "RYRSAPYRKZIJNE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Hibiscoquinone A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.50",
        "pkb": "1:13:-8.87;1:17:-6.41;1:18:-7.36",
        "smiles": "CC1=Cc2c(C(C)C)cc(O)c(C=O)c2C(=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nemorensine",
        "abstract_compound": null,
        "aliases": [
            "Name: C(16a)-Homo-21-norsenecionan-11,16a-dione, 12,15-epoxy-1,2,15,20-tetrahydro-, (1alpha,12R,15R)-; Nemorensine",
            "KEGG: C10353"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28NO5",
        "id": "cpd07242",
        "inchikey": "DNEINKNDPRUHLP-NDBJNJODSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Nemorensine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-4.28;1:8:9.00;1:19:-7.87;1:21:-7.27",
        "smiles": "CC1C[C@]2(C)CC(=O)O[C@@H]3CC[NH+]4CC[C@H](COC(=O)[C@]1(C)O2)[C@H]34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxymethylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxymethylanthraquinone; Anthraquinone-2-methanol",
            "KEGG: C10354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.43,
        "deltagerr": 3.42,
        "formula": "C15H10O3",
        "id": "cpd07243",
        "inchikey": "JYKHAJGLEVKEAA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2-Hydroxymethylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.72",
        "pkb": "1:8:-8.15;1:11:-7.32;1:17:-2.92",
        "smiles": "O=C1c2ccccc2C(=O)c2cc(CO)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hypoxylone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hypoxylone",
            "KEGG: C10355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.62,
        "deltagerr": 4.06,
        "formula": "C20H12O5",
        "id": "cpd07244",
        "inchikey": "DWPXLJQPGHLLCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Hypoxylone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:7.71;1:18:9.42;1:25:8.37",
        "pkb": "1:14:-9.29;1:16:-6.56;1:18:-6.06;1:21:-7.34;1:25:-5.64",
        "smiles": "O=C1C(c2ccc(O)c3c(O)cccc23)=CC(=O)c2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Otonecine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,4beta,7abeta)-2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium; 1H-Pyrrolizinium, 2,3,5,7a-tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-, (1R-(1alpha,4beta,7abeta))-; Otonecine",
            "KEGG: C10356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.12,
        "deltagerr": 1.44,
        "formula": "C9H15NO3",
        "id": "cpd07245",
        "inchikey": "GRAGROPQORVALZ-VKWJFSHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "Otonecine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.98;1:10:13.34",
        "pkb": "1:6:-7.61;1:8:-2.82;1:10:-3.52;1:11:6.63",
        "smiles": "CN1C/C=C(/CO)C(=O)[C@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Parsonsine",
        "abstract_compound": null,
        "aliases": [
            "Name: Parsonsine",
            "KEGG: C10357"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34NO8",
        "id": "cpd07246",
        "inchikey": "MPPSDVYCCOJJIB-QCNRXRGQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "Parsonsine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:12.02;1:31:11.21",
        "pkb": "1:3:7.92;1:14:-8.15;1:18:-4.15;1:19:-7.53;1:25:-6.91;1:31:-4.41",
        "smiles": "CC(C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isodiospyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isodiospyrin",
            "KEGG: C10358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.43,
        "deltagerr": 5.75,
        "formula": "C22H14O6",
        "id": "cpd07247",
        "inchikey": "OEEOHKZVBKYMBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Isodiospyrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:7.43;1:19:8.26",
        "pkb": "1:14:-7.49;1:16:-6.15;1:19:-6.05;1:21:-9.45;1:26:-8.85;1:28:-6.90",
        "smiles": "Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petasitenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Petasitenine",
            "KEGG: C10359"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28NO7",
        "id": "cpd07248",
        "inchikey": "CZQLULNMKQAIQL-PFDMWMSASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Petasitenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.58;1:17:12.38",
        "pkb": "1:3:-4.30;1:8:-7.74;1:17:-3.95;1:19:-8.55;1:22:-7.11;1:25:6.93",
        "smiles": "C[C@@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CC[NH+](C)C/C=C(/COC(=O)[C@]1(C)O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Isoprenylemodin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Isoprenylemodin",
            "KEGG: C10360"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.01,
        "deltagerr": 5.28,
        "formula": "C20H17O5",
        "id": "cpd07249",
        "inchikey": "WQTDARJAYXTHNU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "2-Isoprenylemodin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.94;1:15:7.11;1:20:8.23",
        "pkb": "1:8:-7.47;1:11:-8.33;1:13:-5.41;1:15:-6.72;1:20:-5.65",
        "smiles": "CC(C)=CCc1c([O-])cc2c(c1O)C(=O)c1c(O)cc(C)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phalaenopsine T",
        "abstract_compound": null,
        "aliases": [
            "Name: Phalaenopsine T",
            "KEGG: C10361"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -116.43,
        "deltagerr": 2.21,
        "formula": "C20H28NO5",
        "id": "cpd07250",
        "inchikey": "DGURJYWVIFRGSZ-FUHIMQAGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "Phalaenopsine T",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:12.00",
        "pkb": "1:3:10.19;1:13:-7.64;1:16:-4.11;1:22:-6.92",
        "smiles": "COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC[C@H]1CC[NH+]2CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kigelinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Kigelinone",
            "KEGG: C10362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.68,
        "deltagerr": 2.73,
        "formula": "C14H10O5",
        "id": "cpd07251",
        "inchikey": "CKCXAMWUYPZVFL-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Kigelinone",
        "notes": [
            "GC",
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        ],
        "pka": "1:12:8.04;1:19:13.53",
        "pkb": "1:5:-7.94;1:7:-9.03;1:12:-5.66;1:16:-3.21;1:19:-3.45",
        "smiles": "C[C@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Platyphylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Platyphylline",
            "KEGG: C10363"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28NO5",
        "id": "cpd07252",
        "inchikey": "BTHCJHQOYFUIMG-REYNEDSXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Platyphylline",
        "notes": [
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        ],
        "pka": "1:23:12.37",
        "pkb": "1:3:8.99;1:14:-6.95;1:19:-7.63;1:23:-3.95",
        "smiles": "C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CC[NH+]3CC[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retrorsine",
        "abstract_compound": null,
        "aliases": [
            "Name: Retrorsine",
            "KEGG: C10364"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO6",
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        "inchikey": "BCJMNZRQJAVDLD-CQRYIUNCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Retrorsine",
        "notes": [
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        ],
        "pka": "1:23:11.44;1:25:14.97",
        "pkb": "1:4:8.14;1:14:-6.96;1:19:-7.66;1:23:-4.35;1:25:-3.18",
        "smiles": "C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Knipholone",
        "abstract_compound": null,
        "aliases": [
            "Name: Knipholone",
            "KEGG: C10365"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.99,
        "deltagerr": 5.74,
        "formula": "C24H17O8",
        "id": "cpd07254",
        "inchikey": "DUENHQWYLVQDQK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "Knipholone",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:17:8.48;1:20:9.32;1:27:7.92;1:29:16.54;1:32:7.13",
        "pkb": "1:10:-7.44;1:17:-5.67;1:20:-5.16;1:27:-5.65;1:28:-4.89;1:30:-8.05;1:32:-6.88",
        "smiles": "COc1cc([O-])c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c(O)c1C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lapachol",
        "abstract_compound": null,
        "aliases": [
            "Name: Lapachol",
            "KEGG: C10366"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 86.96,
        "deltagerr": 2.42,
        "formula": "C15H13O3",
        "id": "cpd07255",
        "inchikey": "CIEYTVIYYGTCCI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Lapachol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:14:5.53",
        "pkb": "1:8:-7.59;1:11:-9.50;1:14:-5.31",
        "smiles": "CC(C)=CCC1=C([O-])C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Lapachone",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Lapachone",
            "KEGG: C10367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.37,
        "deltagerr": 2.65,
        "formula": "C15H14O3",
        "id": "cpd07256",
        "inchikey": "QZPQTZZNNJUOLS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "beta-Lapachone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-4.89;1:13:-9.02",
        "smiles": "CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lawsone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-1,4-naphthoquinone; Lawsone; lawsone",
            "KEGG: C10368",
            "MetaCyc: CPD-9608",
            "PlantCyc: CPD-9608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.45,
        "deltagerr": 2.85,
        "formula": "C10H5O3",
        "id": "cpd07257",
        "inchikey": "CSFWPUWCSPOLJW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Lawsone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.32",
        "pkb": "1:8:-9.46;1:11:-7.50;1:13:-5.40",
        "smiles": "O=C1C=C([O-])C(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lucidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lucidin",
            "KEGG: C10369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.22,
        "deltagerr": 3.95,
        "formula": "C15H10O5",
        "id": "cpd07258",
        "inchikey": "AMIDUPFSOUCLQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Lucidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.40;1:17:7.78;1:19:14.89",
        "pkb": "1:8:-8.24;1:10:-4.65;1:12:-7.40;1:17:-5.96;1:19:-3.18",
        "smiles": "O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lucidin omega-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Methoxymethyl)-1,3-dihydroxyanthraquinone; Lucidin omega-methyl ether",
            "KEGG: C10370"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.77,
        "deltagerr": 4.82,
        "formula": "C16H11O5",
        "id": "cpd07259",
        "inchikey": "OBAYLECORSQIQW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Lucidin omega-methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.59;1:17:6.98",
        "pkb": "1:8:-8.24;1:10:-5.45;1:12:-7.40;1:17:-6.76;1:19:-4.13",
        "smiles": "COCc1c([O-])cc2c(c1O)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mansonone C",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8-Dimethyl-5-isopropyl-1,2-naphthalenedione; Mansonone C",
            "KEGG: C10371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.29,
        "deltagerr": 2.41,
        "formula": "C15H16O2",
        "id": "cpd07260",
        "inchikey": "GREWJSSEUGRGIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Mansonone C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-8.59",
        "smiles": "CC1=Cc2c(C(C)C)ccc(C)c2C(=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Methoxy-alpha-lapachone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Methoxy-alpha-lapachone",
            "KEGG: C10372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.94,
        "deltagerr": 2.77,
        "formula": "C16H16O4",
        "id": "cpd07261",
        "inchikey": "PZZDIQYEWIHAEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "9-Methoxy-alpha-lapachone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-4.64;1:12:-8.05;1:14:-5.28",
        "smiles": "COc1cccc2c1C(=O)C1=C(CCC(C)(C)O1)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-O-Methylembelin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-Methylembelin",
            "KEGG: C10373"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.94,
        "deltagerr": 2.09,
        "formula": "C18H27O4",
        "id": "cpd07262",
        "inchikey": "KHBJLRRAMCJZLZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "5-O-Methylembelin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:5.49",
        "pkb": "1:8:-5.33;1:11:-4.94",
        "smiles": "CCCCCCCCCCCC1=C([O-])C(=O)C=C(OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morindaparvin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Methylenedioxyanthraquinone; Morindaparvin A",
            "KEGG: C10374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.11,
        "deltagerr": 3.88,
        "formula": "C15H8O4",
        "id": "cpd07263",
        "inchikey": "YBXYYSSRAZPEGN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Morindaparvin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.45",
        "pkb": "1:6:-5.65;1:10:-8.30;1:12:-4.78;1:15:-7.46",
        "smiles": "O=C1c2ccccc2C(=O)c2c1ccc1c2OCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Riddelline",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-Hydroxyseneciphylline; Riddelline",
            "KEGG: C10375"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO6",
        "id": "cpd07264",
        "inchikey": "SVCNNZDUGWLODJ-RAYFHMIRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Riddelline",
        "notes": [
            "GC"
        ],
        "pka": "1:23:11.11;1:25:14.93",
        "pkb": "1:4:8.14;1:14:-6.98;1:19:-7.70;1:23:-4.50;1:25:-3.20",
        "smiles": "C=C1C/C(=C/C)C(=O)O[C@@H]2CC[NH+]3CC=C(COC(=O)[C@@]1(O)CO)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morindone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,5-Trihydroxy-6-methyl-9,10-anthracenedione; Morindone",
            "KEGG: C10376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.22,
        "deltagerr": 4.3,
        "formula": "C15H10O5",
        "id": "cpd07265",
        "inchikey": "BATFHSIVMJJJAF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Morindone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.65;1:19:11.20;1:20:7.44",
        "pkb": "1:8:-7.48;1:10:-5.63;1:12:-8.31;1:19:-5.98;1:20:-7.30",
        "smiles": "Cc1ccc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,3R)-Nanaomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,3R)-Nanaomycin A; Nanafrocin",
            "KEGG: C10377"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.09,
        "deltagerr": 2.7,
        "formula": "C16H13O6",
        "id": "cpd07266",
        "inchikey": "ZCJHPTKRISJQTN-JGVFFNPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "(1S,3R)-Nanaomycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:8.23;1:21:3.48",
        "pkb": "1:8:-7.43;1:11:-9.39;1:12:-4.20;1:20:-5.64",
        "smiles": "C[C@@H]1O[C@@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rinderine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-(+)-Trachelanthylheliotridine; Rinderine",
            "KEGG: C10378"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -142.31,
        "deltagerr": 1.8,
        "formula": "C15H26NO5",
        "id": "cpd07267",
        "inchikey": "SFVVQRJOGUKCEG-ZRQNBYAXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Rinderine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.31;1:17:11.34;1:21:14.97",
        "pkb": "1:3:7.82;1:10:-3.02;1:14:-7.51;1:17:-4.40;1:21:-3.24",
        "smiles": "CC(C)[C@@](O)(C(=O)OCC1=CC[NH+]2CC[C@H](O)[C@@H]12)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norobtusifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxychrysophanol; Norobtusifolin",
            "KEGG: C10379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.11,
        "deltagerr": 4.3,
        "formula": "C15H10O5",
        "id": "cpd07268",
        "inchikey": "CQNVSNFEXPKHGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Norobtusifolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.36;1:17:7.69;1:20:8.37",
        "pkb": "1:8:-7.46;1:11:-8.34;1:13:-5.98;1:17:-7.28;1:20:-5.65",
        "smiles": "Cc1cc2c(c(O)c1O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rosmarinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rosmarinine; Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-",
            "KEGG: C10380"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28NO6",
        "id": "cpd07269",
        "inchikey": "YEXVXKIMPBHRQR-VFQWDWSUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Rosmarinine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.46;1:24:12.37",
        "pkb": "1:2:8.50;1:12:-3.04;1:15:-6.95;1:20:-7.63;1:24:-3.95",
        "smiles": "C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)C[NH+]3CC[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Obtusifolin 2-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Obtusifolin 2-glucoside",
            "KEGG: C10381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.52,
        "deltagerr": 3.91,
        "formula": "C22H22O10",
        "id": "cpd07270",
        "inchikey": "JMDQOFZFOJHOMU-UJPYTVAASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Obtusifolin 2-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.19;1:27:12.20;1:30:14.42;1:31:13.20;1:32:15.03",
        "pkb": "1:8:-4.93;1:14:-5.66;1:21:-5.65;1:23:-4.22;1:27:-3.95;1:30:-3.68;1:31:-3.65;1:32:-2.98",
        "smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Physcion diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Physcion 8-O-beta-D-gentiobioside; Physcion 8-gentiobioside; Physcion diglucoside",
            "KEGG: C10382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -171.2,
        "deltagerr": 3.96,
        "formula": "C28H32O15",
        "id": "cpd07271",
        "inchikey": "YMXXCMGLMRYEQD-BFTLVBKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Physcion diglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.30;1:26:11.91;1:30:15.21;1:32:12.98;1:38:12.43;1:41:14.28;1:42:13.47;1:43:14.73",
        "pkb": "1:21:-5.65;1:26:-3.95;1:30:-3.68;1:32:-3.65;1:38:-3.95;1:41:-3.68;1:42:-3.65;1:43:-2.98",
        "smiles": "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarracine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Angelyl-9-sarracinylplatynecine; Sarracine",
            "KEGG: C10383"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -108.51,
        "deltagerr": 2.22,
        "formula": "C18H28NO5",
        "id": "cpd07272",
        "inchikey": "YMUQRQKYYOWGPN-SLEGRLQASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Sarracine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.89",
        "pkb": "1:4:9.02;1:14:-6.71;1:18:-2.85;1:20:-7.32",
        "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC[NH+]2CC[C@H](COC(=O)/C(=C\\C)CO)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Physcion 8-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Physcion 8-O-beta-D-monoglucoside; Physcion 8-glucoside",
            "KEGG: C10384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.54,
        "deltagerr": 3.91,
        "formula": "C22H22O10",
        "id": "cpd07273",
        "inchikey": "WLXGUTUUWXVZNM-DQMLXFRHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Physcion 8-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:8.11;1:24:12.20;1:28:14.42;1:29:13.20;1:30:15.03",
        "pkb": "1:7:-5.51;1:17:-4.20;1:20:-5.41;1:24:-3.95;1:25:-4.86;1:28:-3.68;1:29:-3.65;1:30:-2.98",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plastoquinone A",
        "abstract_compound": null,
        "aliases": [
            "Name: PLASTOQUINONE; Plastoquinone A; Plastoquinone-9; plastoquinone-9",
            "AraCyc: PLASTOQUINONE",
            "BrachyCyc: PLASTOQUINONE",
            "ChlamyCyc: PLASTOQUINONE; PLASTOQUINONE-9",
            "KEGG: C10385",
            "MetaCyc: PLASTOQUINONE; PLASTOQUINONE-9"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 952.9,
        "deltagerr": 5.86,
        "formula": "C53H80O2",
        "id": "cpd07274",
        "inchikey": "FKUYMLZIRPABFK-IQSNHBBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27797",
        "mass": 748.0,
        "name": "Plastoquinone A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.79",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Senaetnine",
        "abstract_compound": null,
        "aliases": [
            "Name: Senaetnine",
            "KEGG: C10386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23NO7",
        "id": "cpd07275",
        "inchikey": "NTGIQQBAUYBEBF-ZCXFZNNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Senaetnine",
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            "GC"
        ],
        "pka": "1:7:14.57",
        "pkb": "1:11:-5.12;1:15:-7.20;1:20:-7.75;1:28:-6.69",
        "smiles": "C/C=C1/C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plumbagin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-2-methyl-1,4-naphthoquinone; Plumbagin; plumbagin; plumbagine",
            "KEGG: C10387",
            "MetaCyc: CPD-4461",
            "PlantCyc: CPD-4461"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.4,
        "formula": "C11H8O3",
        "id": "cpd07276",
        "inchikey": "VCMMXZQDRFWYSE-UHFFFAOYSA-N",
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        "name": "Plumbagin",
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            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.28",
        "pkb": "1:8:-7.24;1:11:-9.17;1:13:-5.64",
        "smiles": "CC1=CC(=O)c2c(O)cccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Senampeline A",
        "abstract_compound": null,
        "aliases": [
            "Name: Senampeline A",
            "KEGG: C10388"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.93,
        "formula": "C25H31NO8",
        "id": "cpd07277",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Senampeline A",
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        "pka": "",
        "pkb": "1:3:-6.30;1:19:-7.54;1:21:-7.10;1:24:-6.74",
        "smiles": "C/C=C(\\C)C(=O)O[C@@H]1C[C@H](OC(C)=O)n2ccc(COC(=O)/C(=C/C)COC(=O)C=C(C)C)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenylbenzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Prenylbenzoquinone",
            "KEGG: C10389"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.98,
        "formula": "C11H12O2",
        "id": "cpd07278",
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "Prenylbenzoquinone",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.91",
        "smiles": "CC(C)=CCC1=CC(=O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primin",
        "abstract_compound": null,
        "aliases": [
            "Name: Primin",
            "KEGG: C10390"
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        "comprised_of": null,
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        "deltagerr": 1.61,
        "formula": "C12H16O3",
        "id": "cpd07279",
        "inchikey": "WLWIMKWZMGJRBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Primin",
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.94;1:11:-9.42",
        "smiles": "CCCCCC1=CC(=O)C=C(OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Seneciphylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Seneciphylline",
            "KEGG: C10391"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO5",
        "id": "cpd07280",
        "inchikey": "FCEVNJIUIMLVML-QPSVUOIXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Seneciphylline",
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        "pka": "1:23:12.04",
        "pkb": "1:3:8.14;1:14:-6.97;1:19:-7.67;1:23:-4.09",
        "smiles": "C=C1C/C(=C/C)C(=O)O[C@@H]2CC[NH+]3CC=C(COC(=O)[C@]1(C)O)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudohypericin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudohypericin",
            "KEGG: C10392"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H14O9",
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        "linked_compound": null,
        "mass": 519.0,
        "name": "Pseudohypericin",
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        "pka": "1:28:7.13;1:30:7.61;1:31:9.43;1:35:8.23;1:37:6.59;1:38:8.85;1:39:15.11",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Senecivernine",
        "abstract_compound": null,
        "aliases": [
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO5",
        "id": "cpd07282",
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        "linked_compound": null,
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        "name": "Senecivernine",
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        "smiles": "C=C1C(=O)O[C@@H]2CC[NH+]3CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1C)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudopurpurin",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C10394"
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        "name": "Pseudopurpurin",
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        "pka": "1:10:13.50;1:14:11.82;1:18:8.74;1:20:0.95",
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        "smiles": "O=C([O-])c1c(O)c(O)c2c(c1O)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
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    {
        "abbreviation": "Purpurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Purpurin",
            "KEGG: C10395"
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        "comprised_of": null,
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        "deltagerr": 4.22,
        "formula": "C14H8O5",
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        "linked_compound": null,
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        "name": "Purpurin",
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        "pka": "1:10:12.81;1:14:9.54;1:16:7.59",
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        "smiles": "O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Senkirkine",
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            "Name: Senkirkine",
            "KEGG: C10396"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28NO6",
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        "name": "Senkirkine",
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        "pka": "1:1:17.45;1:26:12.37",
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        "smiles": "C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC/C2=C/C[NH+](C)CC[C@@H](OC1=O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Purpurin 1-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Purpurin 1-methyl ether",
            "KEGG: C10397"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.91,
        "formula": "C15H10O5",
        "id": "cpd07286",
        "inchikey": "NLORVHQRZMJFEZ-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Purpurin 1-methyl ether",
        "notes": [
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            "EQU"
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        "pka": "1:14:9.53;1:16:7.92",
        "pkb": "1:8:-8.36;1:10:-4.93;1:12:-7.52;1:14:-5.28;1:16:-5.81",
        "smiles": "COc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ramentaceone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methyljuglone; Ramentaceone",
            "KEGG: C10398"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 0.86,
        "deltagerr": 2.75,
        "formula": "C11H8O3",
        "id": "cpd07287",
        "inchikey": "OZUSCVSONBBWOR-UHFFFAOYSA-N",
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        "is_core": 1,
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        "mass": 188.0,
        "name": "Ramentaceone",
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        "pkb": "1:8:-7.19;1:11:-5.64;1:13:-9.13",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)C=CC2=O",
        "source": "Primary Database"
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    {
        "abbreviation": "Rapanone",
        "abstract_compound": null,
        "aliases": [
            "Name: Rapanone",
            "KEGG: C10399"
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        "mass": 321.0,
        "name": "Rapanone",
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        "pka": "1:8:5.16;1:11:9.47",
        "pkb": "1:8:-5.34;1:11:-5.33",
        "smiles": "CCCCCCCCCCCCCC1=C([O-])C(=O)C=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Supinidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Supinidine",
            "KEGG: C10400"
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        "deltagerr": 1.74,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Supinidine",
        "notes": [
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            "EQ"
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        "pka": "1:10:15.11",
        "pkb": "1:2:8.69;1:10:-2.75",
        "smiles": "OCC1=CC[NH+]2CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhein",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhein",
            "KEGG: C10401"
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        "charge": -1,
        "comprised_of": null,
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        "is_core": 1,
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        "name": "Rhein",
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            "EQU"
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        "pka": "1:10:7.89;1:18:8.54;1:20:3.40",
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        "smiles": "O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
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    {
        "abbreviation": "Rubiadin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rubiadin",
            "KEGG: C10402"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.96,
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        "name": "Rubiadin",
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        "pka": "1:10:9.32;1:17:7.81",
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        "smiles": "Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
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    {
        "abbreviation": "Supinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-; Supinine",
            "KEGG: C10403"
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        "pka": "1:16:11.34;1:20:14.80",
        "pkb": "1:3:8.36;1:13:-7.51;1:16:-4.40;1:20:-3.24",
        "smiles": "CC(C)[C@@](O)(C(=O)OCC1=CC[NH+]2CCC[C@@H]12)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sennoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Sennoside A",
            "KEGG: C10404"
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        "charge": -2,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 860.0,
        "name": "Sennoside A",
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        "pka": "1:1:9.71;1:2:11.30;1:27:8.37;1:33:8.93;1:37:3.23;1:40:3.83;1:49:12.12;1:52:12.68",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Tectoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylanthraquinone; Tectoquinone",
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        "name": "Tectoquinone",
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        "pka": "",
        "pkb": "1:8:-8.14;1:11:-7.32",
        "smiles": "Cc1ccc2c(c1)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricrozarin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricrozarin A",
            "KEGG: C10406"
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "Tricrozarin A",
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        "pka": "1:8:8.66;1:12:10.42;1:19:14.77",
        "pkb": "1:8:-4.50;1:10:-9.92;1:12:-4.50;1:15:-5.03;1:16:-4.48;1:17:-5.65;1:18:-6.32",
        "smiles": "COC1=C(OC)C(=O)c2c(O)c3c(c(O)c2C1=O)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ventinone A",
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        "aliases": [
            "Name: 1,4,5-Trihydroxy-7-methoxy-2,3-dimethylanthraquinone; Ventinone A",
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        "deltag": -66.26,
        "deltagerr": 4.48,
        "formula": "C17H14O6",
        "id": "cpd07296",
        "inchikey": "LYCLASMOMOWSCE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Ventinone A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.72;1:14:9.03;1:20:8.04",
        "pkb": "1:8:-8.42;1:10:-5.56;1:12:-7.58;1:14:-5.56;1:20:-5.41;1:22:-4.86",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1c(O)c(C)c(C)c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Symlandine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Angelyl-9-(-)-viridiflorylretronecine; Symlandine",
            "KEGG: C10408"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -156.46,
        "deltagerr": 2.04,
        "formula": "C20H32NO6",
        "id": "cpd07297",
        "inchikey": "MVWPTZQHBOWRTF-QKJMJVMDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Symlandine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.80;1:24:11.34",
        "pkb": "1:2:7.14;1:14:-7.66;1:17:-3.24;1:19:-6.96;1:24:-4.40",
        "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Symphytine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Tiglyl-9-(-)-viridiflorylretronecine; Symphytine",
            "KEGG: C10409"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -156.46,
        "deltagerr": 2.04,
        "formula": "C20H32NO6",
        "id": "cpd07298",
        "inchikey": "MVWPTZQHBOWRTF-SMLWLWDZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Symphytine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.80;1:23:11.34",
        "pkb": "1:2:7.14;1:14:-7.66;1:17:-3.24;1:19:-6.96;1:23:-4.40",
        "smiles": "C/C=C(\\C)C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triangularine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Angelyl-9-sarracinylretronecine; Triangularine",
            "KEGG: C10410"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -96.37,
        "deltagerr": 2.14,
        "formula": "C18H26NO5",
        "id": "cpd07299",
        "inchikey": "GOENJWUGVSLZDQ-NCLHDQKXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Triangularine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:14.89",
        "pkb": "1:4:8.17;1:14:-6.71;1:19:-7.33;1:24:-2.85",
        "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)/C(=C\\C)CO)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tussilagine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tussilagine",
            "KEGG: C10411"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -84.37,
        "deltagerr": 1.8,
        "formula": "C10H18NO3",
        "id": "cpd07300",
        "inchikey": "LADVYSUMGRTFSZ-QXFUBDJGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Tussilagine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.11",
        "pkb": "1:3:9.59;1:10:-3.19;1:14:-7.60",
        "smiles": "COC(=O)[C@H]1[C@@H]2CCC[NH+]2C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uplandicine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Acetyl-9-echimidinylretronecine; Uplandicine",
            "KEGG: C10412"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -219.22,
        "deltagerr": 2.02,
        "formula": "C17H28NO7",
        "id": "cpd07301",
        "inchikey": "IHRIHUJNKKMIDN-YYGKBEQOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Uplandicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.32;1:22:15.04;1:25:10.55",
        "pkb": "1:3:7.22;1:15:-7.83;1:20:-3.34;1:22:-3.27;1:23:-7.23;1:25:-4.75",
        "smiles": "CC(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Usaramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mucronatine; Usaramine",
            "KEGG: C10413"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26NO6",
        "id": "cpd07302",
        "inchikey": "BCJMNZRQJAVDLD-FXGRWVCYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Usaramine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:11.44;1:25:14.97",
        "pkb": "1:4:8.14;1:14:-6.96;1:19:-7.66;1:23:-4.35;1:25:-3.18",
        "smiles": "C/C=C1\\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dalbergin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dalbergin",
            "KEGG: C10414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.48,
        "deltagerr": 2.27,
        "formula": "C16H12O4",
        "id": "cpd07303",
        "inchikey": "AZELSOYQOIUPBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Dalbergin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.76",
        "pkb": "1:14:-5.08;1:17:-6.99;1:18:-4.90",
        "smiles": "COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+-)-Dalbergioidin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-Dalbergioidin; dalbergioidin",
            "KEGG: C10415",
            "MetaCyc: CPD-6646",
            "PlantCyc: CPD-6646",
            "RiceCyc: CPD-6646",
            "SorghumCyc: CPD-6646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.81,
        "deltagerr": 3.15,
        "formula": "C15H12O6",
        "id": "cpd07304",
        "inchikey": "WNHXBLZBOWXNQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "(+-)-Dalbergioidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.30;1:10:8.96;1:14:7.83;1:18:9.60;1:21:10.61",
        "pkb": "1:5:-4.92;1:8:-8.02;1:10:-5.06;1:14:-6.38;1:18:-5.73;1:21:-5.67",
        "smiles": "O=C1c2c(O)cc(O)cc2OCC1c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dalpanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dalpanin",
            "KEGG: C10416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.98,
        "deltagerr": 4.16,
        "formula": "C26H30O12",
        "id": "cpd07305",
        "inchikey": "FBAPMDCZDDOJRF-VEWMLLAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 533.0,
        "name": "Dalpanin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.58;1:8:14.91;1:9:13.44;1:21:7.44;1:22:15.95;1:24:9.12;1:30:9.72;1:38:14.24",
        "pkb": "1:7:-3.70;1:8:-3.65;1:9:-3.64;1:21:-6.49;1:24:-5.07;1:30:-5.75;1:38:-3.11",
        "smiles": "CC(C)(O)C1Cc2cc(C3COc4c(c(O)cc(O)c4[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=O)c(O)cc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deguelin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-cis-deguelin; 3H-[1]Benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)-; Deguelin; deguelin",
            "KEGG: C10417",
            "MetaCyc: CPD-12163",
            "PlantCyc: CPD-12163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.56,
        "deltagerr": 5.05,
        "formula": "C23H22O6",
        "id": "cpd07306",
        "inchikey": "ORDAZKGHSNRHTD-UXHICEINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Deguelin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.93",
        "pkb": "1:4:-5.69;1:11:-7.90;1:13:-4.62;1:18:-4.20;1:26:-5.27;1:27:-4.95",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+-)-5-Deoxykievitone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-5-Deoxykievitone; 5-Deoxykievitone",
            "KEGG: C10418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.17,
        "deltagerr": 2.86,
        "formula": "C20H20O5",
        "id": "cpd07307",
        "inchikey": "JIJYZALGIIQXKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "(+-)-5-Deoxykievitone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.83;1:13:7.58;1:22:9.09;1:25:10.58",
        "pkb": "1:4:-4.92;1:11:-7.85;1:13:-6.73;1:22:-5.73;1:25:-5.67",
        "smiles": "CC(C)=CCc1c(O)ccc2c1OCC(c1ccc(O)cc1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferreirin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one; Ferreirin",
            "KEGG: C10419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.49,
        "deltagerr": 2.83,
        "formula": "C16H14O6",
        "id": "cpd07308",
        "inchikey": "CBEPNYOFLRIAGR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Ferreirin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.63;1:11:9.04;1:18:9.67;1:22:7.83",
        "pkb": "1:8:-8.02;1:9:-5.18;1:11:-5.78;1:18:-5.06;1:19:-4.57;1:22:-6.38",
        "smiles": "COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Genistein 8-C-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Genistein 8-C-glucoside",
            "KEGG: C10420"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.1,
        "deltagerr": 3.32,
        "formula": "C21H19O10",
        "id": "cpd07309",
        "inchikey": "HIWJJOYYZFELEZ-FFYOZGDPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Genistein 8-C-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.58;1:8:14.48;1:9:13.47;1:11:15.09;1:21:6.14;1:24:8.01;1:31:9.02",
        "pkb": "1:6:-4.25;1:7:-3.70;1:8:-3.65;1:9:-3.64;1:11:-2.98;1:21:-7.79;1:24:-6.38;1:31:-6.00",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glabridin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glabridin",
            "KEGG: C10421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.96,
        "deltagerr": 3.7,
        "formula": "C20H20O4",
        "id": "cpd07310",
        "inchikey": "LBQIJVLKGVZRIW-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Glabridin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:10.86;1:24:9.52",
        "pkb": "1:6:-4.59;1:8:-5.21;1:21:-5.44;1:24:-5.64",
        "smiles": "CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Glyceollin II",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Glyceollin II; glyceollin II",
            "KEGG: C10422",
            "MetaCyc: CPD-4406",
            "PlantCyc: CPD-4406",
            "SoyCyc: CPD-4406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.72,
        "deltagerr": 5.64,
        "formula": "C20H18O5",
        "id": "cpd07311",
        "inchikey": "DDJVLBCETGUEBO-AZUAARDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "(-)-Glyceollin II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.15;1:20:9.40",
        "pkb": "1:5:-4.10;1:7:-5.41;1:10:-4.43;1:20:-5.72;1:21:-4.92",
        "smiles": "CC1(C)C=Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hildecarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hildecarpin",
            "KEGG: C10424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -176.94,
        "deltagerr": 6.1,
        "formula": "C17H14O7",
        "id": "cpd07312",
        "inchikey": "DQXBSJMCLQLJKV-DLBZAZTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Hildecarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.00;1:23:9.80",
        "pkb": "1:5:-4.13;1:7:-5.01;1:10:-4.25;1:18:-5.85;1:20:-4.67;1:21:-5.36;1:23:-4.87",
        "smiles": "COc1cc2c(cc1O)OC[C@@]1(O)c3cc4c(cc3O[C@@H]21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hispaglabridin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Hispaglabridin A",
            "KEGG: C10425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 193.79,
        "deltagerr": 3.94,
        "formula": "C25H28O4",
        "id": "cpd07313",
        "inchikey": "HZHXMXSXYQCAIG-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Hispaglabridin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:10.67;1:25:9.32",
        "pkb": "1:4:-4.59;1:11:-5.21;1:21:-5.49;1:25:-5.69",
        "smiles": "CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-Acetoxychavicol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-Acetoxychavicol acetate",
            "KEGG: C10426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.34,
        "deltagerr": 1.28,
        "formula": "C13H14O4",
        "id": "cpd07314",
        "inchikey": "JAMQIUWGGBSIKZ-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1'-Acetoxychavicol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-6.78;1:17:-7.39",
        "smiles": "C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-Acetoxyeugenol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-Acetoxyeugenol acetate",
            "KEGG: C10427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.41,
        "deltagerr": 1.56,
        "formula": "C14H16O5",
        "id": "cpd07315",
        "inchikey": "NKRBAUXTIWONOV-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "1'-Acetoxyeugenol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.90;1:14:-6.81;1:19:-7.43",
        "smiles": "C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anethole",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(4-Methoxyphenyl)propene; (E)-1-Methoxy-4-(1-propenyl)benzene; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene; Anethole; E-anethole; Oil of aniseed; anise camphor; isoestragole; p-Anethole; t-Anethole; t-anethole; trans-Anethole",
            "KEGG: C10428",
            "MetaCyc: CPD-9930",
            "PlantCyc: CPD-9930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.48,
        "deltagerr": 1.12,
        "formula": "C10H12O",
        "id": "cpd07316",
        "inchikey": "RUVINXPYWBROJD-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Anethole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.82",
        "smiles": "C/C=C/c1ccc(OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apiole",
        "abstract_compound": null,
        "aliases": [
            "Name: Apiole",
            "KEGG: C10429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.85,
        "deltagerr": 2.23,
        "formula": "C12H14O4",
        "id": "cpd07317",
        "inchikey": "QQRSPHJOOXUALR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Apiole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.97;1:6:-5.36;1:8:-4.90;1:11:-4.39",
        "smiles": "C=CCc1cc(OC)c2c(c1OC)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Asarone",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1-(2,4,5-Trimethoxyphenyl)-1-propene; beta-Asarone; cis-Asarone",
            "KEGG: C10430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.63,
        "deltagerr": 2.62,
        "formula": "C12H16O3",
        "id": "cpd07318",
        "inchikey": "RKFAZBXYICVSKP-WAYWQWQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "cis-Asarone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.40;1:11:-4.92;1:13:-5.47",
        "smiles": "C/C=C\\c1cc(OC)c(OC)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caffeic acid 3-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Caffeic acid 3-glucoside",
            "KEGG: C10431"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -130.21,
        "deltagerr": 1.2,
        "formula": "C15H17O9",
        "id": "cpd07319",
        "inchikey": "QOPSZFXPZWQLOG-VHCZEJTMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Caffeic acid 3-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.83;1:12:3.23;1:18:12.20;1:21:14.42;1:22:13.20;1:23:15.03",
        "pkb": "1:7:-5.41;1:8:-5.11;1:14:-4.31;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98",
        "smiles": "O=C([O-])/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Caffeoyl-4-deoxyquinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Caffeoyl-4-deoxyquinic acid",
            "KEGG: C10432"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -101.06,
        "deltagerr": 2.38,
        "formula": "C16H17O8",
        "id": "cpd07320",
        "inchikey": "IQRPXVABWMLCMZ-LOMYTOQZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "1-Caffeoyl-4-deoxyquinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.21;1:12:12.61;1:21:3.28;1:23:14.79;1:24:15.49",
        "pkb": "1:11:-6.30;1:12:-6.28;1:13:-6.85;1:23:-2.77;1:24:-2.77",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC1(C(=O)[O-])C[C@@H](O)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Caffeoyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Caffeoyl-beta-D-glucose; 1-O-caffeoyl-beta-D-glucose; 1-caffeoyl-beta-D-glucose",
            "KEGG: C10433",
            "MetaCyc: CPD-16550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.79,
        "deltagerr": 1.28,
        "formula": "C15H18O9",
        "id": "cpd07321",
        "inchikey": "WQSDYZZEIBAPIN-VBQORRLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "1-Caffeoyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.65;1:11:14.42;1:14:13.29;1:15:15.03;1:23:9.21;1:24:12.06",
        "pkb": "1:2:-4.39;1:7:-3.96;1:11:-3.68;1:13:-6.92;1:14:-3.65;1:15:-2.98;1:23:-6.30;1:24:-6.28",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-O-Caffeoylshikimic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-Caffeoylshikimic acid; 5-O-caffeoylshikimate; 5-O-caffeoylshikimic acid; caffeoylshikimic acid",
            "DF_Athaliana: CAFFEOYLSHIKIMATE",
            "KEGG: C10434",
            "MetaCyc: CPD-11733",
            "TS_Athaliana: met398_c; met398_m; met398_p; met398_r",
            "iRS1563: M_C10434_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.74,
        "deltagerr": 2.19,
        "formula": "C16H15O8",
        "id": "cpd07322",
        "inchikey": "QMPHZIPNNJOWQI-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "5-O-Caffeoylshikimic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.17;1:11:14.68;1:15:3.74;1:23:9.21;1:24:12.47",
        "pkb": "1:7:-3.62;1:11:-3.38;1:13:-6.82;1:23:-6.30;1:24:-6.28",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC1CC(C(=O)[O-])=CC(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carpacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Carpacin",
            "KEGG: C10435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.18,
        "deltagerr": 1.57,
        "formula": "C11H12O3",
        "id": "cpd07323",
        "inchikey": "OTRFVHWXENKCEG-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Carpacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.05;1:6:-5.72;1:11:-4.49",
        "smiles": "C/C=C/c1cc2c(cc1OC)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Centrolobine",
        "abstract_compound": null,
        "aliases": [
            "Name: Centrolobine",
            "KEGG: C10436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 192.79,
        "deltagerr": 1.87,
        "formula": "C20H24O3",
        "id": "cpd07324",
        "inchikey": "VKLGDLFSGNHXAV-UXHICEINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Centrolobine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:10.30",
        "pkb": "1:5:-4.11;1:14:-4.92;1:23:-5.44",
        "smiles": "COc1ccc([C@@H]2CCC[C@H](CCc3ccc(O)cc3)O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chicoric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Chicoric acid",
            "KEGG: C10437"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -233.59,
        "deltagerr": 2.5,
        "formula": "C22H16O12",
        "id": "cpd07325",
        "inchikey": "YDDGKXBLOXEEMN-IABMMNSOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Chicoric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.38;1:8:2.72;1:11:4.68;1:30:8.91;1:32:12.31;1:33:12.91;1:34:9.51",
        "pkb": "1:30:-6.30;1:32:-6.30;1:33:-6.28;1:34:-6.28",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)[O-])[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamic acid",
        "abstract_compound": null,
        "aliases": [
            "BiGG: cinnm"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7O2",
        "id": "cpd07326",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Cinnamic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4'-Cinnamoylmussatioside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Cinnamoylmussatioside",
            "KEGG: C10439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.31,
        "deltagerr": 2.05,
        "formula": "C34H44O16",
        "id": "cpd07327",
        "inchikey": "YQECXCJMTXVAQP-VFGRUNSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 708.0,
        "name": "4'-Cinnamoylmussatioside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.19;1:24:14.51;1:25:13.12;1:26:12.25;1:34:12.64;1:35:13.61;1:36:15.08;1:50:11.80",
        "pkb": "1:16:-5.45;1:24:-3.65;1:25:-3.68;1:26:-3.95;1:34:-3.95;1:35:-3.67;1:36:-3.53;1:50:-3.95",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-p-Coumaroylquinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-p-Coumaroylquinic acid",
            "KEGG: C10441"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.57,
        "deltagerr": 2.02,
        "formula": "C16H17O8",
        "id": "cpd07328",
        "inchikey": "XWRHBGVVCOSNKO-OTCYKTEZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "4-p-Coumaroylquinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.02;1:8:14.61;1:14:13.41;1:16:3.40;1:24:9.40",
        "pkb": "1:6:-3.25;1:8:-3.25;1:12:-6.83;1:14:-4.02;1:24:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)[O-])C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Curcumin",
        "abstract_compound": null,
        "aliases": [
            "Name: Curcumin; Kacha haldi; curcumin; diferuloylmethane",
            "AraCyc: CPD-6602",
            "CornCyc: CPD-6602",
            "EcoCyc: CPD-6602",
            "KEGG: C10443",
            "MetaCyc: CPD-6602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.18,
        "deltagerr": 2.93,
        "formula": "C21H20O6",
        "id": "cpd07329",
        "inchikey": "ZIUSSTSXXLLKKK-KOBPDPAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Curcumin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.79;1:17:10.13;1:26:9.54",
        "pkb": "1:9:-5.08;1:11:-5.49;1:14:-5.71;1:17:-5.43;1:25:-4.55;1:26:-5.49",
        "smiles": "COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Demethoxypiplartine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Demethoxypiplartine",
            "KEGG: C10444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.8,
        "deltagerr": 1.9,
        "formula": "C16H17NO4",
        "id": "cpd07330",
        "inchikey": "GZWWKXIXYHBDDX-VQHVLOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "3'-Demethoxypiplartine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.47",
        "pkb": "1:11:-4.61;1:12:-3.29;1:18:-5.32;1:20:-9.92",
        "smiles": "COc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dicaffeoylquinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dicaffeoylquinic acid; Cynarin",
            "KEGG: C10445"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -157.62,
        "deltagerr": 3.42,
        "formula": "C25H23O12",
        "id": "cpd07331",
        "inchikey": "YDDUMTOHNYZQPO-RVXRWRFUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "1,3-Dicaffeoylquinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.94;1:11:3.18;1:13:13.34;1:24:8.91;1:25:12.25;1:32:12.77;1:33:9.51",
        "pkb": "1:5:-3.23;1:13:-3.59;1:16:-6.82;1:24:-6.30;1:25:-6.28;1:32:-6.28;1:33:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)[O-])C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diferulic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Diferulic acid",
            "KEGG: C10446"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -86.3,
        "deltagerr": 2.45,
        "formula": "C20H16O8",
        "id": "cpd07332",
        "inchikey": "LBQZVWQOPFFQJI-GGWOSOGESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Diferulic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.21;1:11:13.77;1:25:3.11;1:27:3.72",
        "pkb": "1:8:-5.22;1:11:-5.22;1:14:-4.60;1:17:-5.20",
        "smiles": "COc1cc(/C=C/C(=O)[O-])cc(-c2cc(/C=C/C(=O)[O-])cc(OC)c2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPDIM-6116",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyphenylpropanoate; 3,4-Dihydroxyphenylpropionic acid; 3,4-dihydroxyphenylpropanoate; 3,4-dihydroxyphenylpropionate; Dihydrocaffeic acid; hydrocaffeate; hydrocaffeic acid",
            "KEGG: C10447",
            "MetaCyc: CPD-17463",
            "iAbaylyiv4: CPDIM-6116"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.35,
        "deltagerr": 1.04,
        "formula": "C9H9O4",
        "id": "cpd07333",
        "inchikey": "DZAUWHJDUNRCTF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Dihydrocaffeic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.74;1:8:9.29;1:12:3.84",
        "pkb": "1:7:-6.29;1:8:-6.30",
        "smiles": "O=C([O-])CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroconiferyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-methoxy-benzenepropanol; Dihydroconiferyl alcohol; dihydroconiferyl alcohol",
            "AraCyc: CPD-94",
            "BrachyCyc: CPD-94",
            "KEGG: C10448",
            "MaizeCyc: CPD-94",
            "MetaCyc: CPD-94"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.82,
        "deltagerr": 1.11,
        "formula": "C10H14O3",
        "id": "cpd07334",
        "inchikey": "MWOMNLDJNQWJMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Dihydroconiferyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.28;1:13:15.96",
        "pkb": "1:10:-5.06;1:11:-4.89;1:13:-2.38",
        "smiles": "COc1cc(CCCO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dillapiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dillapiol; Dillapiole",
            "KEGG: C10449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.85,
        "deltagerr": 2.23,
        "formula": "C12H14O4",
        "id": "cpd07335",
        "inchikey": "LIKYNOPXHGPMIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Dillapiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.95;1:6:-4.92;1:8:-5.38;1:11:-4.40",
        "smiles": "C=CCc1cc2c(c(OC)c1OC)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echinacoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Echinacoside",
            "KEGG: C10450; G01379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -175.24,
        "deltagerr": 2.66,
        "formula": "C35H46O20",
        "id": "cpd07336",
        "inchikey": "FSBUXLDOLNLABB-ISAKITKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 786.0,
        "name": "Echinacoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.49;1:23:12.81;1:34:13.21;1:41:13.99;1:49:9.01;1:52:9.64;1:54:11.76;1:55:12.17",
        "pkb": "1:11:-3.95;1:23:-3.95;1:34:-3.95;1:41:-3.68;1:49:-6.30;1:52:-6.28;1:54:-6.29;1:55:-6.26",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elemicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Elemicin",
            "KEGG: C10451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.22,
        "deltagerr": 2.61,
        "formula": "C12H16O3",
        "id": "cpd07337",
        "inchikey": "BPLQKQKXWHCZSS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Elemicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.01;1:6:-4.45;1:8:-5.59",
        "smiles": "C=CCc1cc(OC)c(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estragole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methoxy-4-(2-propenyl)benzene; Estragole; Methylchavicol; estragole; methylchavicol",
            "KEGG: C10452",
            "MetaCyc: CPD-6484",
            "PlantCyc: CPD-6484",
            "PoplarCyc: CPD-6484",
            "SoyCyc: CPD-6484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.08,
        "deltagerr": 1.12,
        "formula": "C10H12O",
        "id": "cpd07338",
        "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Estragole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.82",
        "smiles": "C=CCc1ccc(OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Eugenol; eugenol",
            "AraCyc: CPD-6481",
            "CornCyc: CPD-6481",
            "KEGG: C10453",
            "MetaCyc: CPD-6481",
            "PlantCyc: CPD-6481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.84,
        "deltagerr": 1.19,
        "formula": "C10H12O2",
        "id": "cpd07339",
        "inchikey": "RRAFCDWBNXTKKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Eugenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.94",
        "pkb": "1:4:-4.89;1:7:-5.10",
        "smiles": "C=CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methyleugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Eugenol methyl ether; Methyleugenol; O-Methyleugenol; methyleugenol",
            "KEGG: C10454",
            "MetaCyc: CPD-6482",
            "PlantCyc: CPD-6482",
            "PoplarCyc: CPD-6482",
            "SoyCyc: CPD-6482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.15,
        "deltagerr": 1.82,
        "formula": "C11H14O2",
        "id": "cpd07340",
        "inchikey": "ZYEMGPIYFIJGTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "O-Methyleugenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.32;1:6:-4.59",
        "smiles": "C=CCc1ccc(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fagaramide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fagaramide",
            "KEGG: C10455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.8,
        "deltagerr": 1.3,
        "formula": "C14H17NO3",
        "id": "cpd07341",
        "inchikey": "WKWYNAMJWDRHBP-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Fagaramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.39",
        "pkb": "1:4:-5.62;1:6:-4.74;1:14:-0.24",
        "smiles": "CC(C)CNC(=O)/C=C/c1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Forsythiaside",
        "abstract_compound": null,
        "aliases": [
            "Name: Forsythiaside",
            "KEGG: C10456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.69,
        "deltagerr": 2.46,
        "formula": "C29H36O15",
        "id": "cpd07342",
        "inchikey": "DTOUWTJYUCZJQD-UJERWXFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Forsythiaside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.10;1:14:12.68;1:23:14.23;1:28:13.69;1:40:9.01;1:42:9.64;1:43:11.85;1:44:12.30",
        "pkb": "1:10:-3.69;1:14:-3.95;1:23:-3.95;1:28:-3.68;1:40:-6.30;1:42:-6.29;1:43:-6.28;1:44:-6.26",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homoferreirin",
        "abstract_compound": null,
        "aliases": [
            "Name: Homoferreirin; homoferreirin",
            "KEGG: C10457",
            "MetaCyc: CPD-4569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.99,
        "deltagerr": 2.5,
        "formula": "C17H16O6",
        "id": "cpd07343",
        "inchikey": "LMLDNMHDNFCNCW-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Homoferreirin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.27;1:19:9.49;1:23:7.85",
        "pkb": "1:8:-8.03;1:9:-5.36;1:11:-4.88;1:19:-5.06;1:20:-4.39;1:23:-6.38",
        "smiles": "COc1ccc([C@@H]2COc3cc(O)cc(O)c3C2=O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furcatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol; Furcatin; furcatin; p-allylphenyl 6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside",
            "KEGG: C10458",
            "MetaCyc: CPD-14703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.83,
        "deltagerr": 1.36,
        "formula": "C20H28O10",
        "id": "cpd07344",
        "inchikey": "HLTAEJNADMCLOV-LTRJMQNCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Furcatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.98;1:7:11.70;1:9:15.31;1:18:12.31;1:23:14.62;1:24:13.51",
        "pkb": "1:5:-4.03;1:7:-4.04;1:8:-4.92;1:9:-3.14;1:10:-4.05;1:18:-3.95;1:23:-3.68;1:24:-3.65",
        "smiles": "C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[6]-Gingerdione",
        "abstract_compound": null,
        "aliases": [
            "Name: Gingerdione; [6]-Gingerdione",
            "KEGG: C10459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.38,
        "deltagerr": 1.35,
        "formula": "C17H24O4",
        "id": "cpd07345",
        "inchikey": "KMNVXQHNIWUUSE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "[6]-Gingerdione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.97;1:13:8.69",
        "pkb": "1:9:-4.89;1:11:-5.10;1:14:-8.16;1:17:-7.19",
        "smiles": "CCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gingerenone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Gingerenone A",
            "KEGG: C10460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.59,
        "deltagerr": 2.31,
        "formula": "C21H24O5",
        "id": "cpd07346",
        "inchikey": "FWDXZNKYDTXGOT-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Gingerenone A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.78;1:25:10.44",
        "pkb": "1:9:-5.31;1:11:-5.10;1:14:-4.33;1:24:-4.82;1:25:-5.06",
        "smiles": "COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyhomopterocarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyhomopterocarpin",
            "KEGG: C10461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.44,
        "deltagerr": 3.71,
        "formula": "C17H16O5",
        "id": "cpd07347",
        "inchikey": "YHSXPHNOIMTWTH-LRDDRELGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "4-Hydroxyhomopterocarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.19",
        "pkb": "1:4:-5.53;1:11:-5.09;1:17:-5.44;1:19:-4.73;1:20:-4.29",
        "smiles": "COc1ccc2c(c1)O[C@H]1c3ccc(OC)c(O)c3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[6]-Gingerol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-(+)-[6]Gingerol; 6-Gingerol; 6-gingerol; [6]-Gingerol",
            "KEGG: C10462",
            "MetaCyc: CPD-13494",
            "PlantCyc: CPD-13494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 134.82,
        "deltagerr": 1.33,
        "formula": "C17H26O4",
        "id": "cpd07348",
        "inchikey": "NLDDIKRKFXEWBK-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "[6]-Gingerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.95;1:17:15.09",
        "pkb": "1:9:-4.89;1:11:-5.10;1:14:-7.40;1:17:-2.76",
        "smiles": "CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grandidentatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Grandidentatin",
            "KEGG: C10463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.73,
        "deltagerr": 2.15,
        "formula": "C21H28O9",
        "id": "cpd07349",
        "inchikey": "ZTMPDTJBTNGZJH-QMZLQNRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Grandidentatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.90;1:15:13.81;1:16:12.68;1:23:9.40;1:30:14.32",
        "pkb": "1:6:-6.85;1:12:-4.95;1:14:-2.98;1:15:-3.65;1:16:-3.69;1:17:-4.08;1:23:-5.95;1:30:-3.15",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CCCC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12a-Hydroxyrotenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Hydroxyrotenone; 12a-Hydroxyrotenone; [1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aR,12aR)-; rotenalone; rotenolon I; rotenolone; rotenolone I",
            "KEGG: C10464",
            "MetaCyc: CPD-12167",
            "PlantCyc: CPD-12167"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -133.58,
        "deltagerr": 5.71,
        "formula": "C23H22O7",
        "id": "cpd07350",
        "inchikey": "JFVKWCYZKMUTLH-AYPBNUJASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "12a-Hydroxyrotenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.08",
        "pkb": "1:5:-4.52;1:8:-5.69;1:11:-8.44;1:13:-4.20;1:18:-5.27;1:21:-4.95;1:26:-4.62",
        "smiles": "C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iridin",
        "abstract_compound": null,
        "aliases": [
            "Name: Iridin",
            "KEGG: C10465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -341.01,
        "deltagerr": 3.86,
        "formula": "C24H26O13",
        "id": "cpd07351",
        "inchikey": "LNQCUTNLHUQZLR-OZJWLQQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.0,
        "name": "Iridin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.84;1:26:12.20;1:29:9.26;1:32:14.42;1:35:13.20;1:36:15.03",
        "pkb": "1:12:-5.58;1:20:-4.28;1:26:-3.95;1:28:-5.03;1:29:-5.28;1:32:-3.68;1:35:-3.65;1:36:-2.98",
        "smiles": "COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hellicoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Hellicoside",
            "KEGG: C10466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -187.31,
        "deltagerr": 2.44,
        "formula": "C29H36O17",
        "id": "cpd07352",
        "inchikey": "IKASMYQBXBUEQS-AEAUTZEXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 656.0,
        "name": "Hellicoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.25;1:21:12.60;1:26:13.43;1:29:12.95;1:42:9.51;1:44:14.75;1:45:11.82;1:46:8.91",
        "pkb": "1:9:-3.95;1:21:-3.95;1:26:-3.68;1:29:-3.65;1:42:-6.30;1:44:-6.28;1:45:-6.29;1:46:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@@H](O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irilone",
        "abstract_compound": null,
        "aliases": [
            "Name: Irilone; irilone; irolone",
            "KEGG: C10467",
            "PlantCyc: CPD2GG-5319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -134.9,
        "deltagerr": 3.93,
        "formula": "C16H10O6",
        "id": "cpd07353",
        "inchikey": "NUGRQNBDTZWXTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Irilone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.72;1:22:8.99",
        "pkb": "1:6:-5.85;1:8:-8.37;1:10:-5.59;1:14:-5.29;1:15:-4.68;1:22:-6.00",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isochlorogenic acid b",
        "abstract_compound": null,
        "aliases": [
            "Name: Isochlorogenic acid b",
            "KEGG: C10468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -160.89,
        "deltagerr": 3.37,
        "formula": "C25H23O12",
        "id": "cpd07354",
        "inchikey": "UFCLZKMFXSILNL-PSEXTPKNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "Isochlorogenic acid b",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.31;1:15:13.61;1:19:3.31;1:33:8.91;1:35:9.51;1:36:12.29;1:37:12.85",
        "pkb": "1:8:-3.25;1:15:-4.02;1:17:-6.82;1:33:-6.30;1:35:-6.30;1:36:-6.28;1:37:-6.28",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoeugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoeugenol; isoeugenol",
            "AraCyc: ISOEUGENOL",
            "CornCyc: ISOEUGENOL",
            "KEGG: C10469",
            "MetaCyc: ISOEUGENOL",
            "PlantCyc: ISOEUGENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.24,
        "deltagerr": 1.18,
        "formula": "C10H12O2",
        "id": "cpd07355",
        "inchikey": "BJIOGJUNALELMI-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Isoeugenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.01",
        "pkb": "1:4:-4.89;1:7:-5.09",
        "smiles": "C/C=C/c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoferulic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoferulic acid",
            "KEGG: C10470"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -36.01,
        "deltagerr": 1.13,
        "formula": "C10H9O4",
        "id": "cpd07356",
        "inchikey": "QURCVMIEKCOAJU-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Isoferulic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.58;1:12:9.85",
        "pkb": "1:12:-5.11;1:13:-4.89",
        "smiles": "COc1ccc(/C=C/C(=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irisolidone",
        "abstract_compound": null,
        "aliases": [
            "Name: Irisolidone",
            "KEGG: C10471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.22,
        "deltagerr": 2.59,
        "formula": "C17H14O6",
        "id": "cpd07357",
        "inchikey": "VOOFPOMXNLNEOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Irisolidone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.65;1:15:7.07",
        "pkb": "1:5:-5.59;1:8:-8.37;1:10:-5.52;1:14:-5.04;1:15:-6.83;1:22:-4.52",
        "smiles": "COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosafrole",
        "abstract_compound": null,
        "aliases": [
            "Name: Isosafrole",
            "KEGG: C10472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.11,
        "deltagerr": 1.15,
        "formula": "C10H10O2",
        "id": "cpd07358",
        "inchikey": "VHVOLFRBFDOUSH-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Isosafrole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.62;1:6:-4.74",
        "smiles": "C/C=C/c1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jionoside B1",
        "abstract_compound": null,
        "aliases": [
            "Name: Jionoside B1",
            "KEGG: C10473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.6,
        "deltagerr": 2.79,
        "formula": "C37H50O20",
        "id": "cpd07359",
        "inchikey": "FXFHFOSEURHWMO-AQHLZYGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 814.0,
        "name": "Jionoside B1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.81;1:23:12.26;1:30:13.94;1:34:12.67;1:41:14.80;1:46:13.24;1:52:9.63;1:56:10.23",
        "pkb": "1:11:-3.95;1:23:-3.95;1:30:-3.68;1:34:-3.95;1:41:-3.68;1:46:-3.65;1:52:-5.09;1:56:-5.10",
        "smiles": "COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lusitanicoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Lusitanicoside",
            "KEGG: C10474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.61,
        "deltagerr": 1.37,
        "formula": "C21H30O10",
        "id": "cpd07360",
        "inchikey": "DAELTTGCCPRYTP-ZLQZEYEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Lusitanicoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.91;1:14:13.01;1:15:14.47;1:29:15.05;1:30:13.52;1:31:12.44",
        "pkb": "1:1:-4.06;1:10:-3.95;1:14:-3.68;1:15:-3.65;1:27:-4.93;1:29:-3.61;1:30:-3.68;1:31:-3.95",
        "smiles": "C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methoxycinnamaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxycinnamaldehyde; p-Methoxycinnamaldehyde",
            "KEGG: C10475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.71,
        "deltagerr": 1.11,
        "formula": "C10H10O2",
        "id": "cpd07361",
        "inchikey": "AXCXHFKZHDEKTP-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "4-Methoxycinnamaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-5.18;1:12:-4.21",
        "smiles": "COc1ccc(/C=C/C=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl p-methoxycinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl p-methoxycinnamate; p-Methoxycinnamic acid ethyl ester",
            "KEGG: C10476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.13,
        "deltagerr": 1.21,
        "formula": "C12H14O3",
        "id": "cpd07362",
        "inchikey": "DHNGCHLFKUPGPX-RMKNXTFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Ethyl p-methoxycinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.82;1:14:-6.83",
        "smiles": "CCOC(=O)/C=C/c1ccc(OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl caffeate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl caffeate",
            "KEGG: C10477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.59,
        "deltagerr": 1.2,
        "formula": "C10H10O4",
        "id": "cpd07363",
        "inchikey": "OCNYGKNIVPVPPX-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Methyl caffeate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.61;1:13:9.21",
        "pkb": "1:10:-6.28;1:11:-6.80;1:13:-6.30",
        "smiles": "COC(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isomethyleugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isomethyleugenol; Methylisoeugenol; isomethyleugenol; trans-Methylisoeugenol",
            "KEGG: C10478",
            "MetaCyc: ISOMETHYLEUGENOL",
            "PlantCyc: ISOMETHYLEUGENOL",
            "PoplarCyc: ISOMETHYLEUGENOL",
            "SoyCyc: ISOMETHYLEUGENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.55,
        "deltagerr": 1.83,
        "formula": "C11H14O2",
        "id": "cpd07364",
        "inchikey": "NNWHUJCUHAELCL-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Isomethyleugenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.32;1:6:-4.59",
        "smiles": "C/C=C/c1ccc(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myricoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Myricoside",
            "KEGG: C10479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.12,
        "deltagerr": 2.68,
        "formula": "C34H44O19",
        "id": "cpd07365",
        "inchikey": "KAKUSAKVVYFENV-SBLIKUSGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.0,
        "name": "Myricoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.07;1:20:13.54;1:41:12.39;1:46:9.01;1:48:12.71;1:50:11.59;1:51:9.64;1:53:12.05",
        "pkb": "1:9:-3.95;1:20:-3.95;1:41:-4.04;1:46:-6.30;1:48:-4.03;1:50:-6.29;1:51:-6.28;1:53:-6.26",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myristicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristicin",
            "KEGG: C10480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.78,
        "deltagerr": 1.57,
        "formula": "C11H12O3",
        "id": "cpd07366",
        "inchikey": "BNWJOHGLIBDBOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Myristicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.82;1:6:-5.14;1:8:-4.54",
        "smiles": "C=CCc1cc(OC)c2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orobanchoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Crenatoside; Orobanchoside",
            "KEGG: C10481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -436.48,
        "deltagerr": 5.04,
        "formula": "C29H34O15",
        "id": "cpd07367",
        "inchikey": "FPOYEEKZOOLVJA-WLLRULDYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.0,
        "name": "Orobanchoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.97;1:8:8.91;1:20:14.39;1:38:13.41;1:39:12.47;1:41:9.51;1:42:14.98;1:44:12.88",
        "pkb": "1:7:-6.29;1:8:-6.30;1:20:-2.98;1:38:-3.68;1:39:-3.95;1:41:-6.30;1:42:-6.28;1:44:-3.61",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](CO)O[C@H]3OC[C@H](c4ccc(O)c(O)c4)O[C@H]23)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[6]-Paradol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-; 6-Paradol; [6]-Paradol",
            "KEGG: C10482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.17,
        "deltagerr": 1.38,
        "formula": "C17H26O3",
        "id": "cpd07368",
        "inchikey": "CZNLTCTYLMYLHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "[6]-Paradol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.95",
        "pkb": "1:9:-4.89;1:11:-5.10;1:14:-7.35",
        "smiles": "CCCCCCCC(=O)CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaseolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Phaseolic acid; phaselate; phaselic acid; phaseolic acid",
            "AraCyc: CPD-11724",
            "KEGG: C10483",
            "MetaCyc: CPD-11724",
            "PlantCyc: CPD-11724"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -178.49,
        "deltagerr": 1.27,
        "formula": "C13H10O8",
        "id": "cpd07369",
        "inchikey": "PMKQSEYPLQIEAY-DUXPYHPUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Phaseolic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.21;1:15:12.61;1:18:3.07;1:20:5.01",
        "pkb": "1:14:-6.30;1:15:-6.28;1:16:-6.84",
        "smiles": "O=C([O-])CC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenethyl caffeate",
        "abstract_compound": null,
        "aliases": [
            "Name: Caffeic acid phenethyl ester; Phenethyl caffeate",
            "KEGG: C10484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.63,
        "deltagerr": 1.52,
        "formula": "C17H16O4",
        "id": "cpd07370",
        "inchikey": "SWUARLUWKZWEBQ-VQHVLOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Phenethyl caffeate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.61;1:9:9.21",
        "pkb": "1:8:-6.28;1:9:-6.30;1:13:-6.81",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plantamajoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Plantamajoside",
            "KEGG: C10485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.96,
        "deltagerr": 2.45,
        "formula": "C29H36O16",
        "id": "cpd07371",
        "inchikey": "KFEFLPDKISUVNR-QJEHNBJNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.0,
        "name": "Plantamajoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.75;1:21:12.65;1:26:13.47;1:29:13.01;1:41:9.01;1:43:9.64;1:44:11.85;1:45:12.29",
        "pkb": "1:9:-3.95;1:21:-3.95;1:26:-3.68;1:29:-3.65;1:41:-6.30;1:43:-6.29;1:44:-6.28;1:45:-6.26",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Licoisoflavone A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4',5,7-Tetrahydroxy-3'-(3,3-dimethylallyl)isoflavone; 3'-prenyl-5,7,2',4'-tetrahydroxyisoflavone; Licoisoflavone A; licoisoflavone A; phaseoluteone",
            "ChlamyCyc: CPD-6643",
            "KEGG: C10486",
            "MetaCyc: CPD-6643",
            "PlantCyc: CPD-6643",
            "RiceCyc: CPD-6643"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.98,
        "deltagerr": 2.85,
        "formula": "C20H17O6",
        "id": "cpd07372",
        "inchikey": "KCUZCRLRQVRBBV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Licoisoflavone A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:8.54;1:19:7.93;1:20:9.75;1:24:6.54",
        "pkb": "1:8:-8.35;1:9:-5.35;1:11:-5.87;1:19:-6.38;1:20:-5.75;1:24:-7.69",
        "smiles": "CC(C)=CCc1c(O)ccc(-c2coc3cc([O-])cc(O)c3c2=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenyl caffeate",
        "abstract_compound": null,
        "aliases": [
            "Name: Prenyl caffeate",
            "KEGG: C10487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.59,
        "deltagerr": 1.45,
        "formula": "C14H16O4",
        "id": "cpd07373",
        "inchikey": "TTYOHMFLCXENHR-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Prenyl caffeate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.61;1:13:9.21",
        "pkb": "1:10:-6.28;1:11:-6.82;1:13:-6.30",
        "smiles": "CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Purpureaside C",
        "abstract_compound": null,
        "aliases": [
            "Name: Purpureaside C",
            "KEGG: C10488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -175.24,
        "deltagerr": 2.66,
        "formula": "C35H46O20",
        "id": "cpd07374",
        "inchikey": "FSBUXLDOLNLABB-HSCIEKESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 786.0,
        "name": "Purpureaside C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.49;1:23:12.81;1:34:13.21;1:41:13.99;1:49:9.01;1:52:9.64;1:54:12.17;1:55:11.76",
        "pkb": "1:11:-3.95;1:23:-3.95;1:34:-3.95;1:41:-3.68;1:49:-6.30;1:52:-6.28;1:54:-6.26;1:55:-6.29",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Safrole",
        "abstract_compound": null,
        "aliases": [
            "Name: Safrole",
            "KEGG: C10490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.71,
        "deltagerr": 1.17,
        "formula": "C10H10O2",
        "id": "cpd07376",
        "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Safrole",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.62;1:6:-4.74",
        "smiles": "C=CCc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lonchocarpenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lonchocarpenin",
            "KEGG: C10491"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.5,
        "deltagerr": 3.75,
        "formula": "C27H27O6",
        "id": "cpd07377",
        "inchikey": "CCYKXDPVYWRNMH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Lonchocarpenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.41",
        "pkb": "1:11:-4.90;1:13:-6.56;1:14:-5.38;1:16:-7.27;1:32:-4.41",
        "smiles": "COc1ccc(-c2c([O-])c3c(OC)c4c(c(CC=C(C)C)c3oc2=O)OC(C)(C)C=C4)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salvianolic acid A",
        "abstract_compound": null,
        "aliases": [
            "Name: Salvianolic acid A",
            "KEGG: C10492"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.1,
        "deltagerr": 3.33,
        "formula": "C26H21O10",
        "id": "cpd07378",
        "inchikey": "YMGFTDKNIWPMGF-UCPJVGPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.0,
        "name": "Salvianolic acid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.95;1:13:9.51;1:23:8.96;1:26:8.44;1:28:3.14;1:35:11.87;1:36:12.39",
        "pkb": "1:9:-6.38;1:13:-6.79;1:23:-6.80;1:26:-6.78;1:35:-6.30;1:36:-6.29",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarisan",
        "abstract_compound": null,
        "aliases": [
            "Name: Sarisan",
            "KEGG: C10493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.78,
        "deltagerr": 1.57,
        "formula": "C11H12O3",
        "id": "cpd07379",
        "inchikey": "FYRHTIWFKXZWAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Sarisan",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.05;1:6:-5.72;1:11:-4.48",
        "smiles": "C=CCc1cc2c(cc1OC)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[6]-Shogaol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-shogaol; Shogaol; [6]-Shogaol",
            "KEGG: C10494",
            "MetaCyc: CPD-13646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.18,
        "deltagerr": 1.42,
        "formula": "C17H24O3",
        "id": "cpd07380",
        "inchikey": "OQWKEEOHDMUXEO-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "[6]-Shogaol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.95",
        "pkb": "1:9:-5.09;1:11:-5.10;1:14:-4.45",
        "smiles": "CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lotisoflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: Lotisoflavan",
            "KEGG: C10495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.99,
        "deltagerr": 2.82,
        "formula": "C17H18O5",
        "id": "cpd07381",
        "inchikey": "ITRZCICEVGLQFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Lotisoflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:10.85;1:22:9.51",
        "pkb": "1:6:-5.37;1:9:-4.87;1:14:-4.37;1:19:-5.44;1:22:-5.64",
        "smiles": "COc1cc(OC)c2c(c1)OCC(c1ccc(O)cc1O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sphagnum acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Sphagnum acid",
            "KEGG: C10496"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -77.88,
        "deltagerr": 0.84,
        "formula": "C11H8O5",
        "id": "cpd07382",
        "inchikey": "VOWYJJSQRYBVGK-VMPITWQZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Sphagnum acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.47;1:12:3.38;1:15:4.13",
        "pkb": "1:10:-5.96",
        "smiles": "O=C([O-])/C=C(\\CC(=O)[O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Subaphyllin",
        "abstract_compound": null,
        "aliases": [
            "Name: Feruloylputrescine; Subaphyllin",
            "KEGG: C10497"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 126.07,
        "deltagerr": 1.29,
        "formula": "C14H21N2O3",
        "id": "cpd07383",
        "inchikey": "SFUVCMKSYKHYLD-FNORWQNLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Subaphyllin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.93;1:17:9.60",
        "pkb": "1:6:10.20;1:11:-0.31;1:17:-5.09;1:18:-4.90",
        "smiles": "COc1cc(/C=C/C(=O)NCCCC[NH3+])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one; 6-isopentenyl-2'-hydroxygenistein; Luteone; luteone",
            "ChlamyCyc: CPD-6642",
            "KEGG: C10498",
            "MetaCyc: CPD-6642",
            "PlantCyc: CPD-6642",
            "RiceCyc: CPD-6642"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.98,
        "deltagerr": 2.85,
        "formula": "C20H17O6",
        "id": "cpd07384",
        "inchikey": "MMPVAPMCVABQPS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Luteone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.86;1:15:6.35;1:20:8.62;1:26:9.93",
        "pkb": "1:5:-5.35;1:8:-8.35;1:10:-6.43;1:15:-7.74;1:20:-5.82;1:26:-5.69",
        "smiles": "CC(C)=CCc1c([O-])cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Suspensaside",
        "abstract_compound": null,
        "aliases": [
            "Name: Suspensaside",
            "KEGG: C10499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.05,
        "deltagerr": 2.45,
        "formula": "C29H36O16",
        "id": "cpd07385",
        "inchikey": "IAXBXCJUSPUULA-RHTWPPHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.0,
        "name": "Suspensaside",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.67;1:14:12.62;1:23:13.02;1:29:14.22;1:41:9.51;1:43:8.91;1:44:11.82;1:45:12.26",
        "pkb": "1:10:-3.69;1:14:-3.95;1:23:-3.95;1:29:-3.68;1:41:-6.30;1:43:-6.30;1:44:-6.28;1:45:-6.29",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,4,5-Tetracaffeoylquinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,4,5-Tetracaffeoylquinic acid",
            "KEGG: C10500"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -189.76,
        "deltagerr": 5.79,
        "formula": "C43H35O18",
        "id": "cpd07386",
        "inchikey": "VTHDRBWIVRFQKI-ATQMDXCCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 839.0,
        "name": "1,3,4,5-Tetracaffeoylquinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.90;1:16:13.09;1:18:3.17;1:46:9.46;1:49:12.61;1:51:9.10;1:52:12.14;1:60:8.66",
        "pkb": "1:15:-6.30;1:16:-6.28;1:46:-6.30;1:49:-6.28;1:51:-6.30;1:52:-6.28;1:60:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)[O-])C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Verbascoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Acteoside; Campneoside II; Cistanoside F; Decaffeoyl acteoside; Leucosceptoside A; Orobanchoside; Osmanthuside B; Verbascoside; acteoside; lipedoside A; lipedoside B; verbascoside",
            "KEGG: C10501; G00270",
            "MetaCyc: CPD-21397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.55,
        "deltagerr": 2.47,
        "formula": "C29H36O15",
        "id": "cpd07387",
        "inchikey": "FBSKJMQYURKNSU-ZLSOWSIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Verbascoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.77;1:20:12.66;1:25:13.51;1:29:13.03;1:40:9.01;1:42:9.64;1:43:11.85;1:44:12.30",
        "pkb": "1:9:-3.95;1:20:-3.95;1:25:-3.68;1:29:-3.61;1:40:-6.30;1:42:-6.29;1:43:-6.28;1:44:-6.26",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Maackiain",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Maackiain; (-)-maackiain; (6aR,12aR)-3-hydroxy-8,9-methylenedioxypterocarpane; (6aR,12aR)-6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol; Inermin",
            "AraCyc: CPD-3631",
            "CornCyc: CPD-3631",
            "KEGG: C10502",
            "MetaCyc: CPD-3631",
            "PlantCyc: CPD-3631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.12,
        "deltagerr": 5.44,
        "formula": "C16H12O5",
        "id": "cpd07388",
        "inchikey": "HUKSJTUUSUGIDC-ZBEGNZNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "(-)-Maackiain",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.42",
        "pkb": "1:4:-4.82;1:11:-4.35;1:18:-5.79;1:19:-5.72;1:20:-5.24",
        "smiles": "Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Medicarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Medicarpin; (-)-medicarpin; (6aR,11aR)-medicarpin; Medicarpin; demethylhomopterocarpin",
            "AraCyc: CPD-3402",
            "CornCyc: CPD-3402",
            "KEGG: C10503",
            "MetaCyc: CPD-3402",
            "PlantCyc: CPD-3402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.61,
        "deltagerr": 3.6,
        "formula": "C16H14O4",
        "id": "cpd07389",
        "inchikey": "NSRJSISNDPOJOP-BBRMVZONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "(-)-Medicarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.42",
        "pkb": "1:4:-5.38;1:11:-4.89;1:18:-5.72;1:19:-4.39",
        "smiles": "COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melannin",
        "abstract_compound": null,
        "aliases": [
            "Name: Melannin",
            "KEGG: C10504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.96,
        "deltagerr": 2.37,
        "formula": "C16H12O5",
        "id": "cpd07390",
        "inchikey": "HUGUGFBIYQBLCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Melannin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.88;1:21:9.13",
        "pkb": "1:14:-5.08;1:17:-6.99;1:18:-4.90;1:21:-5.97",
        "smiles": "COc1cc2oc(=O)cc(-c3ccc(O)cc3)c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-4-Methoxydalbergione",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4-Methoxydalbergione",
            "KEGG: C10505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.42,
        "deltagerr": 1.86,
        "formula": "C16H14O3",
        "id": "cpd07391",
        "inchikey": "RGSUZUQISVAJJF-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "(R)-4-Methoxydalbergione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-4.94",
        "smiles": "C=C[C@@H](C1=CC(=O)C(OC)=CC1=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Millettone",
        "abstract_compound": null,
        "aliases": [
            "Name: Millettone",
            "KEGG: C10506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.24,
        "deltagerr": 6.91,
        "formula": "C22H18O6",
        "id": "cpd07392",
        "inchikey": "TXNSUHKZCOMFPN-MOPGFXCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Millettone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.84",
        "pkb": "1:4:-5.02;1:11:-7.90;1:13:-4.69;1:18:-4.26;1:26:-5.38;1:27:-5.86",
        "smiles": "CC1(C)C=Cc2c(ccc3c2O[C@@H]2COc4cc5c(cc4[C@@H]2C3=O)OCO5)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mucronulatol",
        "abstract_compound": null,
        "aliases": [
            "Name: Mucronulatol",
            "KEGG: C10507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.99,
        "deltagerr": 2.82,
        "formula": "C17H18O5",
        "id": "cpd07393",
        "inchikey": "NUNFZNIXYWTZMW-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Mucronulatol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.25;1:21:9.93",
        "pkb": "1:8:-5.38;1:11:-4.41;1:13:-5.43;1:16:-4.89;1:21:-5.68",
        "smiles": "COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Nissolin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Nissolin",
            "KEGG: C10508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.09,
        "deltagerr": 3.64,
        "formula": "C16H14O5",
        "id": "cpd07394",
        "inchikey": "FPRVFTCYJRERLF-FZMZJTMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "(-)-Nissolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.34;1:20:10.17",
        "pkb": "1:4:-5.51;1:11:-4.46;1:18:-4.97;1:19:-5.72;1:20:-4.84",
        "smiles": "COc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ononin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; Formononetin 7-O-glucoside; Ononin; formononetin 7-O-beta-glucoside; formononetin 7-O-glucoside; formononetin glucoside; formononetin-7-O-beta-D-glucopyranoside; formononetin-7-O-glucoside; ononin",
            "AraCyc: ONONIN",
            "CornCyc: ONONIN",
            "KEGG: C10509",
            "MetaCyc: ONONIN",
            "PlantCyc: ONONIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -212.39,
        "deltagerr": 3.07,
        "formula": "C22H22O9",
        "id": "cpd07395",
        "inchikey": "MGJLSBDCWOSMHL-MIUGBVLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Ononin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:12.20;1:28:14.42;1:30:13.20;1:31:15.03",
        "pkb": "1:6:-5.74;1:13:-5.23;1:19:-4.16;1:24:-3.95;1:25:-4.75;1:28:-3.68;1:30:-3.65;1:31:-2.98",
        "smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orobol",
        "abstract_compound": null,
        "aliases": [
            "Name: Orobol",
            "KEGG: C10510"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.82,
        "deltagerr": 2.64,
        "formula": "C15H9O6",
        "id": "cpd07396",
        "inchikey": "IOYHCQBYQJQBSK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Orobol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.04;1:14:6.54;1:20:8.79;1:21:12.13",
        "pkb": "1:5:-5.35;1:8:-8.33;1:10:-6.38;1:14:-7.69;1:20:-6.71;1:21:-6.33",
        "smiles": "O=c1c(-c2ccc(O)c(O)c2)coc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Osajin",
        "abstract_compound": null,
        "aliases": [
            "Name: Osajin",
            "KEGG: C10511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.67,
        "deltagerr": 3.69,
        "formula": "C25H24O5",
        "id": "cpd07397",
        "inchikey": "DCTLJGWMHPGCOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Osajin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:7.37;1:30:8.98",
        "pkb": "1:6:-5.52;1:8:-4.81;1:15:-6.45;1:17:-8.35;1:30:-6.00",
        "smiles": "CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pachyrrhizone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pachyrrhizone",
            "KEGG: C10512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.07,
        "deltagerr": 6.9,
        "formula": "C20H14O7",
        "id": "cpd07398",
        "inchikey": "RZZBXVGBWLOHHV-CVEARBPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Pachyrrhizone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.30",
        "pkb": "1:7:-5.49;1:10:-7.94;1:12:-4.34;1:17:-5.13;1:20:-5.95;1:23:-4.77;1:25:-2.89",
        "smiles": "COc1c2c(cc3ccoc13)C(=O)[C@H]1c3cc4c(cc3OC[C@H]1O2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paniculatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Paniculatin",
            "KEGG: C10513"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -448.86,
        "deltagerr": 4.53,
        "formula": "C27H29O15",
        "id": "cpd07399",
        "inchikey": "ISNRVVKKHPECQN-BOLWDHOCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Paniculatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.36;1:8:14.19;1:9:12.90;1:18:5.71;1:23:7.61;1:31:13.49;1:36:14.93;1:42:8.98",
        "pkb": "1:7:-3.70;1:8:-3.65;1:9:-3.64;1:18:-7.90;1:23:-6.49;1:31:-3.70;1:36:-3.65;1:42:-6.00",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaseolin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Phaseollin; (-)-phaseollin; Phaseolin",
            "KEGG: C10514",
            "MetaCyc: CPD-4884",
            "PlantCyc: CPD-4884",
            "SoyCyc: CPD-4884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.73,
        "deltagerr": 4.94,
        "formula": "C20H18O4",
        "id": "cpd07400",
        "inchikey": "LWTDZKXXJRRKDG-KXBFYZLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Phaseolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:9.42",
        "pkb": "1:4:-5.40;1:12:-4.91;1:15:-4.42;1:24:-5.72",
        "smiles": "CC1(C)C=Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@H]32)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Phaseollinisoflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Phaseollinisoflavan",
            "KEGG: C10515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.96,
        "deltagerr": 3.7,
        "formula": "C20H20O4",
        "id": "cpd07401",
        "inchikey": "UUJBHSNXZMGYBT-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "(-)-Phaseollinisoflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.44;1:24:10.05",
        "pkb": "1:4:-5.18;1:10:-5.56;1:18:-4.58;1:24:-5.68",
        "smiles": "CC1(C)C=Cc2c(ccc([C@@H]3COc4cc(O)ccc4C3)c2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pisatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Pisatin; (+)-pisatin; Pisatin",
            "KEGG: C10516",
            "MetaCyc: CPD-3944",
            "PlantCyc: CPD-3944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.46,
        "deltagerr": 6.09,
        "formula": "C17H14O6",
        "id": "cpd07402",
        "inchikey": "LZMRDTLRSDRUSU-SJORKVTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Pisatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.98",
        "pkb": "1:5:-4.12;1:7:-5.00;1:10:-4.66;1:18:-5.85;1:20:-5.36;1:22:-4.24",
        "smiles": "COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate; 2-(beta-D-glucosyl)-sn-glycerol 3-phosphate; 2-(beta-D-glucosyl)-sn-glycerol-3-phosphate",
            "BiGG: glcglycp",
            "KEGG: C10517",
            "MetaCyc: 2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.66,
        "deltagerr": 0.45,
        "formula": "C9H17O11P",
        "id": "cpd07403",
        "inchikey": "PLJAVYDLNJODGD-VMQOHUEUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.21;1:10:13.18;1:11:14.21;1:12:14.68;1:17:15.17;1:19:1.24;1:21:6.26",
        "pkb": "1:4:-4.39;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:17:-2.98",
        "smiles": "O=P([O-])([O-])OC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piscerythramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Piscerythramine",
            "KEGG: C10518"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.43,
        "deltagerr": 3.43,
        "formula": "C26H28NO6",
        "id": "cpd07404",
        "inchikey": "FZVQFYVMVHEMPU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "Piscerythramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.36;1:21:18.89;1:27:8.12;1:33:6.55",
        "pkb": "1:12:-9.24;1:13:-6.28;1:15:-7.04;1:17:-6.26;1:21:3.53;1:27:-6.38;1:33:-7.69",
        "smiles": "COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc([O-])cc(O)c3c2=O)c1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pomiferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pomiferin",
            "KEGG: C10519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.15,
        "deltagerr": 3.8,
        "formula": "C25H24O6",
        "id": "cpd07405",
        "inchikey": "GHCZYXUOYFOXIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Pomiferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.36;1:30:8.70;1:31:12.13",
        "pkb": "1:4:-5.52;1:11:-4.81;1:13:-6.45;1:15:-8.35;1:30:-6.71;1:31:-6.33",
        "smiles": "CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pratensein",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-hydroxy-biochanin A; Pratensein; pratensein; pratensin",
            "AraCyc: CPD-3622",
            "KEGG: C10520",
            "MetaCyc: CPD-3622",
            "PlantCyc: CPD-3622",
            "PoplarCyc: CPD-3622"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.17,
        "deltagerr": 2.66,
        "formula": "C16H11O6",
        "id": "cpd07406",
        "inchikey": "FPIOBTBNRZPWJW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Pratensein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.11;1:13:6.55;1:20:9.24",
        "pkb": "1:3:-5.49;1:10:-8.35;1:12:-6.38;1:13:-7.69;1:20:-5.52;1:21:-4.77",
        "smiles": "COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prunetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Prunetin; prunetin",
            "AraCyc: CPD-3521",
            "KEGG: C10521",
            "MetaCyc: CPD-3521",
            "PlantCyc: CPD-3521",
            "PoplarCyc: CPD-3521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.39,
        "deltagerr": 2.35,
        "formula": "C16H12O5",
        "id": "cpd07407",
        "inchikey": "KQMVAGISDHMXJJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Prunetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.32;1:21:8.97",
        "pkb": "1:4:-5.49;1:10:-8.35;1:12:-6.43;1:13:-4.74;1:21:-6.00",
        "smiles": "COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudobaptigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudobaptigenin; pseudobaptigenin",
            "AraCyc: CPD-3628",
            "CornCyc: CPD-3628",
            "KEGG: C10522",
            "MetaCyc: CPD-3628",
            "PlantCyc: CPD-3628"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.72,
        "deltagerr": 4.0,
        "formula": "C16H9O5",
        "id": "cpd07408",
        "inchikey": "KNJNBKINYHZUGC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Pseudobaptigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:6.48",
        "pkb": "1:10:-8.21;1:11:-5.82;1:13:-4.65;1:16:-5.26;1:21:-7.99",
        "smiles": "O=c1c(-c2ccc3c(c2)OCO3)coc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Psoralidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Psoralidin",
            "KEGG: C10523"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.6,
        "deltagerr": 3.64,
        "formula": "C20H15O5",
        "id": "cpd07409",
        "inchikey": "YABIJLLNNFURIJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Psoralidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:6.92;1:22:9.11",
        "pkb": "1:4:-3.05;1:12:-7.36;1:20:-7.32;1:22:-5.56",
        "smiles": "CC(C)=CCc1cc2c(cc1[O-])oc(=O)c1c3ccc(O)cc3oc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Puerarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Puerarin",
            "KEGG: C10524"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -234.62,
        "deltagerr": 3.19,
        "formula": "C21H19O9",
        "id": "cpd07410",
        "inchikey": "HKEAFJYKMMKDOR-VPRICQMDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Puerarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.56;1:8:14.47;1:9:13.44;1:11:15.08;1:21:6.03;1:30:8.96",
        "pkb": "1:6:-4.22;1:7:-3.71;1:8:-3.65;1:9:-3.64;1:11:-2.98;1:15:-5.39;1:21:-8.09;1:30:-6.00",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rotenonone",
        "abstract_compound": null,
        "aliases": [
            "Name: Rotenonone",
            "KEGG: C10525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.89,
        "deltagerr": 4.79,
        "formula": "C23H18O7",
        "id": "cpd07411",
        "inchikey": "CWZIPBGXMLRVIC-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Rotenonone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-5.84;1:10:-9.27;1:15:-7.93;1:18:-4.39;1:21:-5.31;1:26:-4.88",
        "smiles": "C=C(C)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)c(=O)oc2cc(OC)c(OC)cc24)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Sativan",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Sativan; (-)-sativan; (3R)-3-(2,4-dimethoxyphenyl)chroman-7-ol",
            "AraCyc: CPD-9367",
            "CornCyc: CPD-9367",
            "KEGG: C10526",
            "MetaCyc: CPD-9367",
            "PlantCyc: CPD-9367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.68,
        "deltagerr": 2.37,
        "formula": "C17H18O4",
        "id": "cpd07412",
        "inchikey": "TUXCLJQCYVCGDW-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "(-)-Sativan",
        "notes": [
            "GC"
        ],
        "pka": "1:20:9.78",
        "pkb": "1:8:-5.34;1:10:-4.85;1:17:-4.37;1:20:-5.68",
        "smiles": "COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sayanedine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sayanedine",
            "KEGG: C10527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.74,
        "deltagerr": 2.45,
        "formula": "C17H14O5",
        "id": "cpd07413",
        "inchikey": "JSDXTLJPMLRQOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Sayanedine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.44",
        "pkb": "1:8:-8.20;1:9:-5.58;1:15:-5.02;1:18:-5.13;1:21:-4.50",
        "smiles": "COc1ccc2c(=O)c(-c3ccc(O)c(OC)c3)coc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sojagol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sojagol",
            "KEGG: C10529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 4.64,
        "formula": "C20H16O5",
        "id": "cpd07415",
        "inchikey": "GSAVLDZAGYKJSO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Sojagol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:7.14",
        "pkb": "1:6:-3.05;1:10:-7.35;1:20:-5.05;1:22:-7.27",
        "smiles": "CC1(C)CCc2c(ccc3c2oc2c4ccc(O)cc4oc(=O)c32)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoraisoflavanone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Sophoraisoflavanone A",
            "KEGG: C10530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.8,
        "deltagerr": 2.65,
        "formula": "C21H22O6",
        "id": "cpd07416",
        "inchikey": "AALISTBXLBQUEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Sophoraisoflavanone A",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.35;1:18:9.07;1:22:9.69;1:27:7.83",
        "pkb": "1:8:-4.59;1:11:-8.03;1:12:-5.19;1:18:-5.77;1:22:-5.06;1:27:-6.38",
        "smiles": "COc1c(C2COc3cc(O)cc(O)c3C2=O)ccc(O)c1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Sparticarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Sparticarpin",
            "KEGG: C10531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.44,
        "deltagerr": 3.71,
        "formula": "C17H16O5",
        "id": "cpd07417",
        "inchikey": "QXSOYBBYHNOUSH-SJCJKPOMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(-)-Sparticarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.55",
        "pkb": "1:4:-4.74;1:11:-4.29;1:17:-5.59;1:19:-5.13;1:21:-5.70",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sumatrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-11-hydroxyrotenone; (-)-sumatrol; (1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-5-hydroxy-2-isopropenyl-8,9-dimethoxy-, (-)-; Sumatrol; beta-toxicarol; sumatrol",
            "KEGG: C10532",
            "MetaCyc: CPD-12172",
            "PlantCyc: CPD-12172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.07,
        "deltagerr": 5.05,
        "formula": "C23H22O7",
        "id": "cpd07418",
        "inchikey": "ZPEHYKMRUBEPSQ-LCMMRXEZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Sumatrol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.17;1:20:8.96",
        "pkb": "1:7:-5.69;1:10:-8.07;1:12:-4.20;1:17:-4.94;1:20:-5.08;1:21:-5.27;1:26:-4.62",
        "smiles": "C=C(C)C1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tectoridin",
        "abstract_compound": null,
        "aliases": [
            "Name: Shekanin; Tectoridin",
            "KEGG: C10533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -291.35,
        "deltagerr": 3.29,
        "formula": "C22H22O11",
        "id": "cpd07419",
        "inchikey": "CNOURESJATUGPN-UDEBZQQRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Tectoridin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.82;1:26:12.20;1:30:14.42;1:31:9.00;1:32:13.20;1:33:15.03",
        "pkb": "1:12:-5.58;1:15:-5.06;1:20:-4.29;1:26:-3.95;1:30:-3.68;1:31:-6.00;1:32:-3.65;1:33:-2.98",
        "smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tectorigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tectorigenin",
            "KEGG: C10534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -132.87,
        "deltagerr": 2.5,
        "formula": "C16H12O6",
        "id": "cpd07420",
        "inchikey": "OBBCRPUNCUPUOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Tectorigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.48;1:15:7.07;1:22:9.14",
        "pkb": "1:6:-5.50;1:8:-8.36;1:10:-5.52;1:14:-4.80;1:15:-6.83;1:22:-6.00",
        "smiles": "COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tephrosin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3H-[1]benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR,13aR)-; 7a-hydroxy-9,10-dimethoxy-1,1-dimethyl-13,13a-dihydro-1H,7aH-pyrano[2,3-c,6,5-f']dichromen-7-one; Tephrosin; deguelinol I; hydroxydeguelin; tephrosin",
            "KEGG: C10535",
            "MetaCyc: CPD-12165",
            "PlantCyc: CPD-12165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.55,
        "deltagerr": 5.73,
        "formula": "C23H22O7",
        "id": "cpd07421",
        "inchikey": "AQBZCCQCDWNNJQ-AUSIDOKSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Tephrosin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.07",
        "pkb": "1:5:-4.52;1:8:-5.70;1:11:-8.44;1:13:-4.21;1:18:-5.28;1:21:-4.95;1:26:-4.63",
        "smiles": "COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Texasin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dihydroxy-3-(4-methoxyphenyl)-4-benzopyrone; Texasin",
            "KEGG: C10536"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.69,
        "deltagerr": 2.52,
        "formula": "C16H11O5",
        "id": "cpd07422",
        "inchikey": "GCWOYVFHJDNKIN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Texasin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:12.03;1:14:6.58",
        "pkb": "1:6:-5.46;1:8:-8.22;1:13:-6.27;1:14:-8.32;1:20:-4.71",
        "smiles": "COc1ccc(-c2coc3cc([O-])c(O)cc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toxicarol",
        "abstract_compound": null,
        "aliases": [
            "Name: Toxicarol; alpha-Toxicarol",
            "KEGG: C10537"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -140.04,
        "deltagerr": 5.08,
        "formula": "C23H22O7",
        "id": "cpd07423",
        "inchikey": "JLTNCZQNGBLBGO-MOPGFXCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Toxicarol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.10;1:20:8.87",
        "pkb": "1:7:-5.69;1:10:-8.07;1:12:-4.21;1:17:-4.63;1:20:-5.08;1:21:-5.27;1:26:-4.95",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trifolirhizin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Maackiain 3-O-glucoside; (-)-maackiain-3-O-glucoside; Trifolirhizin; trifolirhizin",
            "AraCyc: CPD-4222",
            "CornCyc: CPD-4222",
            "KEGG: C10538",
            "MetaCyc: CPD-4222",
            "PlantCyc: CPD-4222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -262.6,
        "deltagerr": 6.2,
        "formula": "C22H22O10",
        "id": "cpd07424",
        "inchikey": "VGSYCWGXBYZLLE-QEEQPWONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Trifolirhizin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:12.20;1:30:13.20;1:31:14.42;1:32:15.03",
        "pkb": "1:4:-5.09;1:11:-4.66;1:19:-5.61;1:23:-4.12;1:27:-3.95;1:30:-3.68;1:31:-3.65;1:32:-2.98",
        "smiles": "OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Variabilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Variabilin",
            "KEGG: C10539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.95,
        "deltagerr": 4.57,
        "formula": "C17H16O5",
        "id": "cpd07425",
        "inchikey": "VVPGAJNPGZZNBM-SJORKVTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(-)-Variabilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.04",
        "pkb": "1:4:-5.07;1:7:-4.09;1:12:-5.51;1:19:-4.71;1:20:-4.27",
        "smiles": "COc1ccc2c(c1)OC[C@]1(O)c3ccc(OC)cc3O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vestitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-vestitol; (3S)-3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol; Vestitol",
            "AraCyc: CPD-9366",
            "CornCyc: CPD-9366",
            "KEGG: C10540",
            "MetaCyc: CPD-9366",
            "PlantCyc: CPD-9366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.33,
        "deltagerr": 2.26,
        "formula": "C16H16O4",
        "id": "cpd07426",
        "inchikey": "XRVFNNUXNVWYTI-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Vestitol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.48;1:20:10.09",
        "pkb": "1:8:-5.49;1:11:-5.15;1:15:-4.54;1:20:-5.68",
        "smiles": "COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wedelolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Wedelolactone",
            "KEGG: C10541"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.75,
        "deltagerr": 3.7,
        "formula": "C16H9O7",
        "id": "cpd07427",
        "inchikey": "XQDCKJKKMFWXGB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Wedelolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:6.63;1:20:11.47;1:22:8.31",
        "pkb": "1:4:-3.06;1:12:-7.36;1:15:-7.18;1:20:-6.36;1:21:-4.87;1:22:-6.40",
        "smiles": "COc1cc([O-])c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wighteone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-isopentenylgenistein; 6-prenyl-5,7,4'-trihydroxyisoflavone; Wighteone; wighteone",
            "ChlamyCyc: CPD-6644",
            "KEGG: C10542",
            "MetaCyc: CPD-6644",
            "PlantCyc: CPD-6644",
            "RiceCyc: CPD-6644"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -74.5,
        "deltagerr": 2.67,
        "formula": "C20H17O5",
        "id": "cpd07428",
        "inchikey": "KIMDVVKVNNSHGZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Wighteone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.93;1:15:6.36;1:25:9.01",
        "pkb": "1:6:-5.35;1:8:-8.33;1:10:-6.43;1:15:-7.74;1:25:-6.00",
        "smiles": "CC(C)=CCc1c([O-])cc2occ(-c3ccc(O)cc3)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acanthoside D",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Syringaresinol di-beta-D-glucoside; Acanthoside D",
            "KEGG: C10543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -484.0,
        "deltagerr": 6.02,
        "formula": "C34H46O18",
        "id": "cpd07429",
        "inchikey": "FFDULTAFAQRACT-NYYYOYJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.0,
        "name": "Acanthoside D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:11.90;1:42:14.55;1:45:12.42;1:46:13.45;1:47:14.90;1:50:14.16;1:51:12.97;1:52:15.33",
        "pkb": "1:37:-3.95;1:42:-3.68;1:45:-3.95;1:46:-3.65;1:47:-2.98;1:50:-3.68;1:51:-3.65;1:52:-2.98",
        "smiles": "COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acetoxypinoresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acetoxypinoresinol",
            "KEGG: C10544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -202.82,
        "deltagerr": 4.33,
        "formula": "C22H24O8",
        "id": "cpd07430",
        "inchikey": "NATDFORNCKZPCI-FPHUIIFBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "1-Acetoxypinoresinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:9.61;1:29:10.21",
        "pkb": "1:9:-4.32;1:10:-3.82;1:16:-7.05;1:24:-5.27;1:26:-4.78;1:27:-5.10;1:29:-5.10",
        "smiles": "COc1cc([C@H]2OC[C@]3(OC(C)=O)[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Arctigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Arctigenin; (-)-arctigenin; Arctigenin; arctigenin",
            "KEGG: C10545",
            "MetaCyc: CPD-17600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.91,
        "deltagerr": 2.9,
        "formula": "C21H24O6",
        "id": "cpd07431",
        "inchikey": "NQWVSMVXKMHKTF-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "(-)-Arctigenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.95",
        "pkb": "1:9:-7.09;1:21:-5.10;1:22:-4.93;1:23:-5.45;1:26:-4.41",
        "smiles": "COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Austrobailignan 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Austrobailignan 1",
            "KEGG: C10546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.25,
        "deltagerr": 5.59,
        "formula": "C21H18O7",
        "id": "cpd07432",
        "inchikey": "GROYKMASYUMFER-RQUSPXKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Austrobailignan 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-7.12;1:20:-5.16;1:22:-6.01;1:23:-4.33;1:24:-4.78;1:26:-5.55",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc2c1OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Burseran",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Burseran; Burseran",
            "KEGG: C10547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.22,
        "deltagerr": 3.22,
        "formula": "C22H26O6",
        "id": "cpd07433",
        "inchikey": "VJMJISPSGHVBBU-IAGOWNOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Burseran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.40;1:12:-5.46;1:15:-3.89;1:16:-4.76;1:25:-5.91;1:26:-5.10",
        "smiles": "COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleistanthin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleistanthin A",
            "KEGG: C10548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -239.12,
        "deltagerr": 5.09,
        "formula": "C28H28O11",
        "id": "cpd07434",
        "inchikey": "FCOQWUOWHWHTJP-URRSQCJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "Cleistanthin A",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.50;1:33:12.32",
        "pkb": "1:21:-4.78;1:25:-5.13;1:27:-5.58;1:30:-4.45;1:33:-3.96;1:36:-4.11;1:37:-3.66",
        "smiles": "COc1cc2c(OC3OC[C@@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cubebin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cubebin",
            "KEGG: C10549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.22,
        "deltagerr": 2.31,
        "formula": "C20H20O6",
        "id": "cpd07435",
        "inchikey": "DIYWRNLYKJKHAM-MDOVXXIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Cubebin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.17",
        "pkb": "1:8:-4.07;1:10:-4.04;1:20:-5.93;1:22:-5.44;1:23:-4.59;1:25:-5.00",
        "smiles": "O[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrodieugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrodieugenol",
            "KEGG: C10550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.79,
        "deltagerr": 2.54,
        "formula": "C20H22O4",
        "id": "cpd07436",
        "inchikey": "KETPSFSOGFKJJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Dehydrodieugenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.16;1:19:13.72",
        "pkb": "1:7:-4.60;1:8:-5.22;1:19:-5.22;1:20:-5.20",
        "smiles": "C=CCc1cc(OC)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Demethoxydeoxypodophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Morelensin; 5'-Demethoxydeoxypodophyllotoxin; Morelensin",
            "KEGG: C10551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.74,
        "deltagerr": 3.86,
        "formula": "C21H20O6",
        "id": "cpd07437",
        "inchikey": "MKWAWTRNIPHOLB-SVIJTADQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "5'-Demethoxydeoxypodophyllotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-7.11;1:20:-5.27;1:22:-4.84;1:23:-5.78;1:25:-4.36",
        "smiles": "COc1ccc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Demethyldeoxypodophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-4'-demethyl-deoxypodophyllotoxin; (10R,11R,15R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one; 4'-Demethyldeoxypodophyllotoxin",
            "KEGG: C10552",
            "MetaCyc: CPD-18756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -145.22,
        "deltagerr": 3.93,
        "formula": "C21H20O7",
        "id": "cpd07438",
        "inchikey": "RFDMNXDDRXVJTM-RQUSPXKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "4'-Demethyldeoxypodophyllotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:9.33",
        "pkb": "1:16:-7.11;1:20:-5.23;1:22:-4.37;1:23:-5.75;1:24:-4.83;1:26:-5.42",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Demethylpodophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Demethylpodophyllotoxin",
            "KEGG: C10553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.06,
        "deltagerr": 3.91,
        "formula": "C21H20O8",
        "id": "cpd07439",
        "inchikey": "YVCVYCSAAZQOJI-BTINSWFASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "4'-Demethylpodophyllotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.02;1:27:9.33",
        "pkb": "1:16:-7.11;1:19:-3.23;1:21:-4.83;1:23:-4.37;1:24:-5.75;1:25:-5.23;1:27:-5.42",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Denudatin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Denudatin B",
            "KEGG: C10554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.96,
        "deltagerr": 3.83,
        "formula": "C21H24O5",
        "id": "cpd07440",
        "inchikey": "VDYACOATPFOZIO-HBUDHLSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Denudatin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-4.01;1:6:-5.50;1:15:-8.96;1:23:-5.01;1:24:-4.57",
        "smiles": "C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxygomisin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-gamma-Schizandrin; Deoxygomisin A",
            "KEGG: C10555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.22,
        "deltagerr": 5.25,
        "formula": "C23H28O6",
        "id": "cpd07441",
        "inchikey": "RTZKSTLPRTWFEV-OLZOCXBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Deoxygomisin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.94;1:14:-4.62;1:16:-6.03;1:21:-5.24;1:23:-5.58;1:26:-4.20",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxypodophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-deoxypodophyllotoxin; (10R,11R,15R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7,011,15]hexadeca-1(9),2,7-trien-12-one; Deoxypodophyllotoxin; deoxypodophyllotoxin",
            "KEGG: C10556",
            "MetaCyc: CPD-8958",
            "PlantCyc: CPD-8958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.57,
        "deltagerr": 4.04,
        "formula": "C22H22O7",
        "id": "cpd07442",
        "inchikey": "ZGLXUQQMLLIKAN-SVIJTADQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Deoxypodophyllotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-7.11;1:20:-5.89;1:22:-4.27;1:23:-5.44;1:24:-5.07;1:26:-4.71",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroanhydropodorhizol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-yatein; (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one; Dihydroanhydropodorhizol; deoxypodorhizone; dihydroanhydropodorhizol",
            "KEGG: C10557",
            "MetaCyc: CPD-17595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.85,
        "deltagerr": 3.19,
        "formula": "C22H24O7",
        "id": "cpd07443",
        "inchikey": "GMLDZDDTZKXJLU-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Dihydroanhydropodorhizol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.11;1:20:-4.27;1:21:-5.44;1:23:-5.89;1:24:-4.71;1:27:-5.07",
        "smiles": "COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrocubebin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrocubebin",
            "KEGG: C10558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.58,
        "deltagerr": 2.19,
        "formula": "C20H22O6",
        "id": "cpd07444",
        "inchikey": "JKCVMTYNARDGET-HOTGVXAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Dihydrocubebin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.15;1:18:15.75",
        "pkb": "1:4:-4.44;1:6:-4.94;1:16:-2.60;1:18:-2.60;1:24:-5.91;1:25:-5.41",
        "smiles": "OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphyllin",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphyllin; diphyllin",
            "KEGG: C10559",
            "MetaCyc: CPD-13456",
            "PlantCyc: CPD-13456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.29,
        "deltagerr": 4.25,
        "formula": "C21H16O7",
        "id": "cpd07445",
        "inchikey": "VMEJANRODATDOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Diphyllin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.82;1:19:8.06",
        "pkb": "1:16:-6.99;1:19:-6.21;1:21:-4.36;1:23:-5.27;1:24:-4.84;1:26:-5.78",
        "smiles": "COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eucommin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Eucommin A; Medioresinol 4'-O-beta-D-glucopyranoside",
            "KEGG: C10560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -300.69,
        "deltagerr": 4.56,
        "formula": "C27H34O12",
        "id": "cpd07446",
        "inchikey": "GLGVEKKQPFRBAS-UOVCOODASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "Eucommin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:9.91;1:34:12.20;1:37:14.42;1:38:13.20;1:39:15.03",
        "pkb": "1:8:-4.25;1:9:-3.76;1:27:-5.10;1:30:-4.74;1:34:-3.95;1:37:-3.68;1:38:-3.65;1:39:-2.98",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Eudesmin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Eudesmin; Pinoresinol dimethyl ether",
            "KEGG: C10561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.08,
        "deltagerr": 3.64,
        "formula": "C22H26O6",
        "id": "cpd07447",
        "inchikey": "PEUUVVGQIVMSAW-RZTYQLBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "(+)-Eudesmin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-3.74;1:9:-4.19;1:20:-4.54;1:22:-5.65;1:23:-4.87;1:25:-5.21",
        "smiles": "COc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)OC[C@H]23)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eudesobovatol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Eudesobovatol A",
            "KEGG: C10562"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.26,
        "formula": "C33H44O4",
        "id": "cpd07448",
        "inchikey": "JKKWXFYURXPBFN-CLRSYFRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Eudesobovatol A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.25;1:22:8.98",
        "pkb": "1:5:-4.99;1:20:-0.94;1:22:-5.46;1:25:-3.71",
        "smiles": "C=CCc1ccc(Oc2cc(CC=C)cc(O[C@]3(C)CCC[C@]4(C)CC[C@@H](C(C)(C)O)C[C@H]43)c2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fargesone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Fargesone A",
            "KEGG: C10563"
        ],
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        "comprised_of": null,
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        "deltagerr": 4.54,
        "formula": "C21H24O6",
        "id": "cpd07449",
        "inchikey": "COELSLLVNMRXHB-KYIFXELVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Fargesone A",
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            "GC",
            "EQ"
        ],
        "pka": "1:6:19.76",
        "pkb": "1:5:-3.81;1:7:-4.31;1:9:-4.73;1:17:-7.72;1:25:-5.73;1:26:-5.15",
        "smiles": "C=CC[C@@H]1C(=O)C=C(OC)[C@]2(OC)[C@H]1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Acetylcypholophine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Acetylcypholophine",
            "KEGG: C10564"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 2.39,
        "formula": "C20H29N2O4",
        "id": "cpd07450",
        "inchikey": "KKAYZKDSAIGIJC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "O-Acetylcypholophine",
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            "GC",
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            "EQU"
        ],
        "pka": "1:6:15.17",
        "pkb": "1:2:7.53;1:19:-5.31;1:21:-4.59;1:26:-7.00",
        "smiles": "COc1ccc(CCc2[nH+]c(CCCCOC(C)=O)[nH]c2C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acutumidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acutumidine",
            "KEGG: C10565"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23ClNO6",
        "id": "cpd07451",
        "inchikey": "SBALNGLYQFMKPR-NQTWQHAWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Acutumidine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.49;1:18:13.19",
        "pkb": "1:8:8.61;1:15:-6.95;1:18:-3.59;1:20:-7.69;1:22:-5.57;1:24:-4.77",
        "smiles": "COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34[NH2+]CC[C@@]32CC(=O)C(OC)=C4OC)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alchorneine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alchorneine",
            "KEGG: C10566"
        ],
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        "comprised_of": null,
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        "deltagerr": 2.17,
        "formula": "C12H20N3O",
        "id": "cpd07452",
        "inchikey": "RCNXAKUMTKVCLL-JTQLQIEISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Alchorneine",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-3.73;1:3:-4.27;1:4:9.31;1:6:-9.73",
        "smiles": "C=C(C)[C@@H]1CN2C=CC(C)(C)[NH+]=C2N1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alchornine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alchornine",
            "KEGG: C10567"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.88,
        "formula": "C11H17N3O",
        "id": "cpd07453",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Alchornine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.10",
        "pkb": "1:3:6.51;1:4:-4.59",
        "smiles": "C=C(C)C1CN2C(=O)CC(C)(C)NC2=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anantine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anantine",
            "KEGG: C10568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.22,
        "deltagerr": 2.72,
        "formula": "C15H15N3O",
        "id": "cpd07454",
        "inchikey": "UKNFHVAQMUDAFF-BWODNOAJSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 253.0,
        "name": "Anantine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.23",
        "pkb": "1:5:5.99;1:12:-0.61",
        "smiles": "Cn1cnc([C@@H]2CNC(=O)/C2=C/c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androcymbine",
        "abstract_compound": null,
        "aliases": [
            "Name: Androcymbine",
            "KEGG: C10569"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO5",
        "id": "cpd07455",
        "inchikey": "ABMMKLCVJJTPJD-LHSJRXKWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 371.0,
        "name": "Androcymbine",
        "notes": [
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        ],
        "pka": "1:8:18.66;1:21:9.61",
        "pkb": "1:15:-5.23;1:17:7.80;1:19:-5.72;1:21:-5.39;1:24:-9.11;1:26:-4.75",
        "smiles": "COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(OC)c(O)c(OC)c42)C3=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Annuloline",
        "abstract_compound": null,
        "aliases": [
            "Name: Annuloline",
            "KEGG: C10570"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.8,
        "formula": "C20H19NO4",
        "id": "cpd07456",
        "inchikey": "VGJRJYYLGKAWDE-VZUCSPMQSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Annuloline",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:0.76;1:14:-4.42;1:21:-5.46;1:22:-4.93",
        "smiles": "COc1ccc(-c2cnc(/C=C/c3ccc(OC)c(OC)c3)o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspergillic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspergillic acid",
            "KEGG: C10571"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.75,
        "formula": "C12H19N2O2",
        "id": "cpd07457",
        "inchikey": "RSRCSSXRDVGSNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Aspergillic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:6:6.04",
        "pkb": "1:6:-6.72;1:7:-1.36",
        "smiles": "CCC(C)c1cnc(CC(C)C)c(=O)n1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Balsoxine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenyl-5-(3,4-dimethoxyphenyl)oxazole; Balsoxine",
            "KEGG: C10572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.02,
        "deltagerr": 2.33,
        "formula": "C17H15NO3",
        "id": "cpd07458",
        "inchikey": "VABIMQUXFWWAPI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 281.0,
        "name": "Balsoxine",
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        "pka": "",
        "pkb": "1:8:0.65;1:13:-5.39;1:16:-4.67",
        "smiles": "COc1ccc(-c2cnc(-c3ccccc3)o2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calycanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Calycanthine",
            "KEGG: C10573"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27N4",
        "id": "cpd07459",
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        "linked_compound": null,
        "mass": 346.0,
        "name": "Calycanthine",
        "notes": [
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        "pka": "1:11:15.86;1:16:15.86",
        "pkb": "1:11:-0.66;1:12:7.60;1:16:-1.55;1:17:6.58",
        "smiles": "CN1CC[C@]23c4ccccc4N[C@H]1[C@]21CC[NH+](C)[C@H]3Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Futoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Futoquinol",
            "KEGG: C10574"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.72,
        "formula": "C21H22O5",
        "id": "cpd07460",
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        "mass": 354.0,
        "name": "Futoquinol",
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-4.05;1:7:-4.64;1:16:-9.22;1:24:-5.71;1:25:-5.11",
        "smiles": "C=CCC1=CC(OC)(/C(C)=C/c2ccc3c(c2)OCO3)C(OC)=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Candicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonium, (p-hydroxyphenethyl)trimethyl-; Candicine",
            "KEGG: C10575"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 45.81,
        "deltagerr": 2.14,
        "formula": "C11H18NO",
        "id": "cpd07461",
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        "linked_compound": null,
        "mass": 180.0,
        "name": "Candicine",
        "notes": [
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            "EQ"
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        "pka": "1:13:10.09",
        "pkb": "1:13:-5.46",
        "smiles": "C[N+](C)(C)CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabisativine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cannabisativine",
            "KEGG: C10576"
        ],
        "charge": 2,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C21H41N3O3",
        "id": "cpd07462",
        "inchikey": "KZZKPJBKEJKNAK-HUUJSLGLSA-P",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 382.0,
        "name": "Cannabisativine",
        "notes": [
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            "EQ"
        ],
        "pka": "1:12:13.43;1:16:15.35;1:17:14.66",
        "pkb": "1:1:7.16;1:12:-3.43;1:16:-3.17;1:18:-1.38;1:19:9.36",
        "smiles": "CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCC[NH2+]CCC[NH+]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Casimiroedine",
        "abstract_compound": null,
        "aliases": [
            "Name: Casimiroedine",
            "KEGG: C10577"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.29,
        "formula": "C21H27N3O6",
        "id": "cpd07463",
        "inchikey": "CSFQQZOIHVWGMN-BBAXEOEJSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "Casimiroedine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.36;1:14:14.43;1:16:13.27;1:17:15.04",
        "pkb": "1:3:-4.69;1:9:-3.85;1:11:6.11;1:14:-3.67;1:16:-3.65;1:17:-2.98;1:25:-0.45",
        "smiles": "CN(CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cn1)C(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Celabenzine",
        "abstract_compound": null,
        "aliases": [
            "Name: Celabenzine",
            "KEGG: C10578"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 4.23,
        "formula": "C23H30N3O2",
        "id": "cpd07464",
        "inchikey": "LSYKFBZWBDMZLQ-NRFANRHFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Celabenzine",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.61",
        "pkb": "1:6:6.76;1:13:-2.03;1:23:-0.84",
        "smiles": "O=C1C[C@@H](c2ccccc2)[NH2+]CCCCN(C(=O)c2ccccc2)CCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephalomannine; Taxol B",
            "KEGG: C10579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -408.1,
        "deltagerr": 12.63,
        "formula": "C45H53NO14",
        "id": "cpd07465",
        "inchikey": "DBXFAPJCZABTDR-UJLUYDJNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 831.0,
        "name": "Taxol B",
        "notes": [
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        "pka": "1:3:11.92;1:20:13.45;1:22:12.78;1:24:14.46;1:46:15.32",
        "pkb": "1:3:-4.11;1:20:-3.55;1:24:-3.05;1:32:-6.91;1:48:-0.34;1:60:-4.19",
        "smiles": "C/C=C(\\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephalotaxine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephalotaxine",
            "KEGG: C10580"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO4",
        "id": "cpd07466",
        "inchikey": "YMNCVRSYJBNGLD-KURKYZTESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Cephalotaxine",
        "notes": [
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        "pka": "1:14:13.51",
        "pkb": "1:3:9.29;1:14:-3.45;1:16:-6.34;1:21:-5.18;1:22:-5.80",
        "smiles": "COC1=C[C@]23CCC[NH+]2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cichorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cichorine",
            "KEGG: C10581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.28,
        "deltagerr": 2.0,
        "formula": "C10H11NO3",
        "id": "cpd07467",
        "inchikey": "ICZVDXDXJQCDOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Cichorine",
        "notes": [
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            "EQU"
        ],
        "pka": "1:4:16.63;1:9:13.75;1:14:9.19",
        "pkb": "1:8:-5.08;1:11:-1.32;1:14:-5.74",
        "smiles": "COc1c(C)c(O)cc2c1CNC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Codonocarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: Codonocarpine",
            "KEGG: C10582"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -28.92,
        "deltagerr": 3.11,
        "formula": "C26H32N3O5",
        "id": "cpd07468",
        "inchikey": "FLRXCRYRYZPGPB-MKICQXMISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Codonocarpine",
        "notes": [
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        ],
        "pka": "1:16:8.34;1:22:15.68;1:26:15.15",
        "pkb": "1:3:-3.74;1:6:-5.01;1:16:-6.32;1:23:-0.02;1:27:-0.62;1:34:10.19",
        "smiles": "COc1cc2ccc1Oc1cc(ccc1O)/C=C/C(=O)NCCC[NH2+]CCCCNC(=O)/C=C/2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crinasiadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Crinasiadine",
            "KEGG: C10583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.92,
        "deltagerr": 2.96,
        "formula": "C14H9NO3",
        "id": "cpd07469",
        "inchikey": "NVOXRHIABFKYOT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Crinasiadine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.33",
        "pkb": "1:14:-3.98;1:15:-5.88;1:17:-5.02",
        "smiles": "O=c1[nH]c2ccccc2c2cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crinasiatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Crinasiatine",
            "KEGG: C10584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.62,
        "deltagerr": 3.31,
        "formula": "C22H17NO4",
        "id": "cpd07470",
        "inchikey": "XFYYJHYSDXQMAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Crinasiatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.42;1:27:10.18",
        "pkb": "1:14:-3.95;1:15:-5.62;1:17:-4.91;1:27:-5.45",
        "smiles": "O=c1[nH]c2ccccc2c2cc3c(cc12)OC(Cc1ccc(O)cc1)CO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vertine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cryogenine; Lythran-12-one, 4'',5''-dimethoxy-2'-hydroxy-, (10-alpha)-; Vertine",
            "KEGG: C10585"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30NO5",
        "id": "cpd07471",
        "inchikey": "UBSAECZDGDZVCX-CZRXUGQMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Vertine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.08",
        "pkb": "1:14:7.14;1:15:-5.60;1:18:-6.06;1:19:-4.88;1:32:-7.09",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\\c3ccc(O)c-2c3)[C@H]2CCCC[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cryptopleurine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cryptopleurine",
            "KEGG: C10586"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 12.47,
        "deltagerr": 4.71,
        "formula": "C24H28NO3",
        "id": "cpd07472",
        "inchikey": "RSHYSOGXGSUUIJ-OAHLLOKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "Cryptopleurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:8.01;1:20:-5.10;1:24:-4.58;1:26:-5.62",
        "smiles": "COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCC[NH+]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cynometrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cynometrine",
            "KEGG: C10587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 221.12,
        "deltagerr": 2.25,
        "formula": "C16H19N3O2",
        "id": "cpd07473",
        "inchikey": "UJMVRXMFOYOOMI-NWANDNLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Cynometrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.98",
        "pkb": "1:7:6.07;1:11:-3.25;1:12:-2.32",
        "smiles": "CN1C[C@@H](c2cn(C)cn2)[C@H]([C@H](O)c2ccccc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Damascenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Damascenine",
            "KEGG: C10588"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.67,
        "deltagerr": 1.28,
        "formula": "C10H13NO3",
        "id": "cpd07474",
        "inchikey": "ZRWJIZYZTLTXJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Damascenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.54",
        "pkb": "1:6:2.59;1:7:-7.84;1:11:-5.81",
        "smiles": "CNc1c(OC)cccc1C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Decalin; Decaline",
            "KEGG: C10589"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H32NO5",
        "id": "cpd07475",
        "inchikey": "PXXNTAGJWPJAGM-VCOUNFBDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Decaline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:7.94;1:8:-4.45;1:15:-5.13;1:20:-5.76;1:30:-7.16",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCC[NH+]31)OC(=O)CCc1ccc(cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elaeocarpidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Elaeocarpidine",
            "KEGG: C10590"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 123.15,
        "deltagerr": 3.95,
        "formula": "C17H22N3",
        "id": "cpd07476",
        "inchikey": "MQDDWIVNNZPOCB-JKSUJKDBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Elaeocarpidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.37",
        "pkb": "1:5:2.49;1:15:7.28",
        "smiles": "c1ccc2c3c([nH]c2c1)[C@@H]1CC[NH+]2CCC[C@H]2N1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Elaeocarpine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Elaeocarpine",
            "KEGG: C10591"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -0.52,
        "deltagerr": 3.3,
        "formula": "C16H20NO2",
        "id": "cpd07477",
        "inchikey": "DXTYYNIKCKARPP-UXIGCNINSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "(+)-Elaeocarpine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.54",
        "pkb": "1:5:9.04;1:7:-5.71;1:10:-8.59",
        "smiles": "Cc1cccc2c1C(=O)[C@H]1[C@@H](CC[NH+]3CCC[C@H]13)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elaeokanine C",
        "abstract_compound": null,
        "aliases": [
            "Name: Elaeokanine C",
            "KEGG: C10592"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -29.73,
        "deltagerr": 1.9,
        "formula": "C12H22NO2",
        "id": "cpd07478",
        "inchikey": "JWTAWEGUCCQPAM-USWWRNFRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Elaeokanine C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.44;1:8:14.69",
        "pkb": "1:5:9.58;1:8:-2.94;1:10:-8.10",
        "smiles": "CCCC(=O)[C@H]1[C@@H](O)CC[NH+]2CCC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Exserohilone",
        "abstract_compound": null,
        "aliases": [
            "Name: Exserohilone",
            "KEGG: C10593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.96,
        "deltagerr": 7.55,
        "formula": "C20H22N2O6S2",
        "id": "cpd07479",
        "inchikey": "FWPMSYUTOOUASJ-GFIYPFTLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Exserohilone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:19.25;1:18:13.83;1:21:19.86;1:28:14.43",
        "pkb": "1:18:-3.18;1:24:-5.61;1:28:-3.18;1:30:-6.22",
        "smiles": "CS[C@]12C[C@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C(=O)[C@@]1(SC)C[C@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ficine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-(1-methyl-2-pyrrolidinyl)-2-phenyl-, (-)-; Ficine",
            "KEGG: C10594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.01,
        "deltagerr": 2.68,
        "formula": "C20H19NO4",
        "id": "cpd07480",
        "inchikey": "YTRPTVLTUWVLKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Ficine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:5.46;1:16:7.91",
        "pkb": "1:4:-5.73;1:10:8.68;1:13:-8.26;1:15:-8.25;1:16:-6.38",
        "smiles": "C[NH+]1CCCC1c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gliotoxin; Glitoxin",
            "KEGG: C10595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N2O4S2",
        "id": "cpd07481",
        "inchikey": "FIVPIPIDMRVLAY-RBJBARPLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Glitoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.41;1:21:13.81",
        "pkb": "1:10:-7.61;1:18:-3.18;1:21:-3.20",
        "smiles": "CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halfordinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Halfordinol",
            "KEGG: C10596"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.36,
        "deltagerr": 2.58,
        "formula": "C14H10N2O2",
        "id": "cpd07482",
        "inchikey": "FUXBKWOAAPDDGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Halfordinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:9.29",
        "pkb": "1:8:0.01;1:15:-5.53;1:17:3.72",
        "smiles": "Oc1ccc(-c2cnc(-c3cccnc3)o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Harringtonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Harringtonine",
            "KEGG: C10597"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H38NO9",
        "id": "cpd07483",
        "inchikey": "HAVJATCHLFRDHY-KSZYUSJVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "Harringtonine",
        "notes": [
            "GC"
        ],
        "pka": "1:33:12.09;1:38:15.40",
        "pkb": "1:3:-7.01;1:8:9.42;1:21:-6.25;1:27:-5.15;1:29:-7.70;1:30:-5.75;1:33:-4.07;1:38:-2.63",
        "smiles": "COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCC[NH+]2CCc2cc4c(cc2[C@H]13)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Himbacine",
        "abstract_compound": null,
        "aliases": [
            "Name: Himbacine",
            "KEGG: C10598"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.95,
        "deltagerr": 3.96,
        "formula": "C22H36NO2",
        "id": "cpd07484",
        "inchikey": "FMPNFDSPHNUFOS-YKCJDCANSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Himbacine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-7.08;1:19:8.96",
        "smiles": "C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@@H](C)[NH+]3C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Homaline",
            "KEGG: C10599"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 488.11,
        "deltagerr": 7.4,
        "formula": "C30H44N4O2",
        "id": "cpd07485",
        "inchikey": "LNCIXDIFZNXBDP-NSOVKSMOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.0,
        "name": "Homaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:9.42;1:13:-0.89;1:25:-1.49;1:30:8.82",
        "smiles": "C[NH+]1CCCN(CCCCN2CCC[NH+](C)[C@H](c3ccccc3)CC2=O)C(=O)C[C@H]1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ibotenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Ibotenic acid",
            "KEGG: C10600"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -111.3,
        "deltagerr": 1.7,
        "formula": "C5H4N2O4",
        "id": "cpd07486",
        "inchikey": "IRJCBFDCFXCWGO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "Ibotenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:6.53;1:11:1.00",
        "pkb": "1:2:-9.02;1:5:-2.21;1:7:4.95",
        "smiles": "NC(C(=O)[O-])c1cc([O-])no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoficine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-(1-methyl-2-pyrrolidinyl)-2-phenyl-; Isoficine",
            "KEGG: C10601"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -16.31,
        "deltagerr": 3.13,
        "formula": "C20H18NO4",
        "id": "cpd07487",
        "inchikey": "OTHGANFGYSWHJH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Isoficine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.02;1:14:5.40",
        "pkb": "1:3:-5.68;1:10:-6.95;1:12:-8.23;1:14:-8.26;1:18:9.84",
        "smiles": "C[NH+]1CCCC1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lilaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Lilaline",
            "KEGG: C10602"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.59,
        "deltagerr": 2.86,
        "formula": "C20H16NO7",
        "id": "cpd07488",
        "inchikey": "YDCRQLJCXBNURP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Lilaline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.74;1:13:6.10;1:16:7.81;1:20:10.80;1:28:8.63",
        "pkb": "1:4:-5.46;1:13:-7.78;1:15:-8.88;1:16:-6.40;1:20:-3.84;1:24:-1.71;1:28:-6.41",
        "smiles": "CC1CC(c2c([O-])cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc23)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lunarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lunarine",
            "KEGG: C10603"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -27.0,
        "deltagerr": 4.15,
        "formula": "C25H32N3O4",
        "id": "cpd07489",
        "inchikey": "YIWJEBPTHXRHQF-LLMLIWGDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Lunarine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.38;1:19:15.49;1:25:16.02",
        "pkb": "1:8:-4.88;1:20:0.09;1:26:-0.54;1:31:10.18",
        "smiles": "O=C1CC[C@]23/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/c4ccc(c2c4)O[C@@H]3C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lythramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lythramine",
            "KEGG: C10604"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H38NO5",
        "id": "cpd07490",
        "inchikey": "YODZWLPSGSZPHZ-NGSHPTGOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Lythramine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.79",
        "pkb": "1:8:-4.87;1:12:-5.57;1:25:-7.39;1:30:7.46;1:33:-6.78",
        "smiles": "COc1ccc2cc1-c1cc(ccc1O)CC[C@H]1C[C@H]3CCC[C@H](C[C@@H](OC(C)=O)CC2)[NH+]3CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maculosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclo(L-Pro-L-Tyr); Maculosin",
            "KEGG: C10605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.92,
        "deltagerr": 1.9,
        "formula": "C14H16N2O3",
        "id": "cpd07491",
        "inchikey": "LSGOTAXPWMCUCK-RYUDHWBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Maculosin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.24;1:10:11.37;1:19:9.49",
        "pkb": "1:8:-5.94;1:11:-4.04;1:19:-5.96",
        "smiles": "O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maytansine",
        "abstract_compound": null,
        "aliases": [
            "Name: Maytansine",
            "KEGG: C10606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H46ClN3O10",
        "id": "cpd07492",
        "inchikey": "WKPWGQKGSOKKOO-RSFHAFMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.0,
        "name": "Maytansine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.12;1:26:11.39;1:27:11.72",
        "pkb": "1:4:-4.58;1:16:-3.54;1:27:-4.02;1:34:-4.11;1:39:-1.89;1:44:-5.14",
        "smiles": "COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycosporine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycosporine; mycosporine serinol",
            "KEGG: C10607",
            "MetaCyc: CPD-18782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.08,
        "deltagerr": 1.74,
        "formula": "C11H19NO6",
        "id": "cpd07493",
        "inchikey": "VVTDHOIRNPCGTH-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Mycosporine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.58;1:16:15.16;1:17:14.65;1:18:15.66",
        "pkb": "1:4:-8.11;1:6:-4.93;1:10:-7.61;1:13:-3.37;1:16:-3.08;1:17:-2.78;1:18:-2.78",
        "smiles": "COC1=C(NC(CO)CO)C[C@@](O)(CO)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palustrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Palustrine",
            "KEGG: C10608"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H33N3O2",
        "id": "cpd07494",
        "inchikey": "YBZUGUWOQLUNKD-PMPSAXMXSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Palustrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.44;1:16:15.21",
        "pkb": "1:1:9.62;1:12:-2.98;1:17:-1.44;1:18:7.33",
        "smiles": "CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCC[NH2+]CCC[NH+]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phyllospadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phyllospadine",
            "KEGG: C10609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.32,
        "deltagerr": 3.0,
        "formula": "C21H21NO6",
        "id": "cpd07495",
        "inchikey": "MHPSUMPGWBYSSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Phyllospadine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.01;1:14:8.55;1:28:9.06",
        "pkb": "1:4:-5.86;1:10:8.01;1:13:-7.41;1:14:-5.52;1:16:-8.26;1:21:-5.19;1:28:-6.39",
        "smiles": "COc1c([O-])c(C2CCC[NH+]2C)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pilosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pilosine",
            "KEGG: C10610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.52,
        "deltagerr": 1.5,
        "formula": "C16H18N2O3",
        "id": "cpd07496",
        "inchikey": "DZOVBAVEJYPSLL-CFVMTHIKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Pilosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.95",
        "pkb": "1:10:-3.26;1:11:-7.11;1:18:6.37",
        "smiles": "Cn1cncc1C[C@H]1COC(=O)[C@H]1[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pithecolobine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pithecolobine",
            "KEGG: C10611"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 482.99,
        "deltagerr": 6.52,
        "formula": "C22H49N4O",
        "id": "cpd07497",
        "inchikey": "QEGMJRQKNQFEEZ-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Pithecolobine",
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            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.14",
        "pkb": "1:3:7.19;1:8:-1.66;1:13:10.44;1:16:9.42",
        "smiles": "CCCCCCCCCC1CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pleurostyline",
        "abstract_compound": null,
        "aliases": [
            "Name: Pleurostyline",
            "KEGG: C10612"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H30N3O2",
        "id": "cpd07498",
        "inchikey": "DKCWAFAXQGAJSD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Pleurostyline",
        "notes": [
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        ],
        "pka": "1:16:14.66",
        "pkb": "1:14:-0.18;1:22:-2.01;1:23:6.76",
        "smiles": "O=C1CC(c2ccccc2)[NH2+]CCCCN2C(=O)C=Cc3ccccc3C2CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Porritoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Porritoxin",
            "KEGG: C10613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.49,
        "deltagerr": 2.06,
        "formula": "C17H23NO4",
        "id": "cpd07499",
        "inchikey": "RKLUTDADUQVUMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Porritoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.23;1:22:15.65",
        "pkb": "1:11:-4.75;1:13:-1.59;1:14:-5.37;1:22:-2.55",
        "smiles": "COc1c(C)c(OCC=C(C)C)cc2c1CN(CCO)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Securinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Securinine",
            "KEGG: C10614"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16NO2",
        "id": "cpd07500",
        "inchikey": "SWZMSZQQJRKFBP-WZRBSPASSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "Securinine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-7.46;1:12:9.50",
        "smiles": "O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCC[NH+]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Shihunine",
        "abstract_compound": null,
        "aliases": [
            "Name: Shihunine",
            "KEGG: C10615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.19,
        "deltagerr": 3.55,
        "formula": "C12H13NO2",
        "id": "cpd07501",
        "inchikey": "YWAAZZCPWLHJAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Shihunine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:2.84;1:14:-8.64",
        "smiles": "CN1CCCC12OC(=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Galbacin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Galbacin",
            "KEGG: C10616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.83,
        "deltagerr": 2.35,
        "formula": "C20H20O5",
        "id": "cpd07502",
        "inchikey": "QFUXQRHAJWXPGP-IIBDXVJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "(+)-Galbacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.02;1:16:-4.57;1:18:-4.99;1:21:-5.44;1:23:-5.93",
        "smiles": "C[C@H]1[C@H](c2ccc3c(c2)OCO3)O[C@@H](c2ccc3c(c2)OCO3)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sirodesmin H",
        "abstract_compound": null,
        "aliases": [
            "Name: Sirodesmin H",
            "KEGG: C10617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N2O8S",
        "id": "cpd07503",
        "inchikey": "ITMLCHOGYDYPNT-OQIMMBKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "Sirodesmin H",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.98;1:20:14.18",
        "pkb": "1:11:-7.37;1:13:-9.59;1:15:-3.67;1:20:-3.17;1:22:-4.26;1:25:-8.37;1:28:-6.78",
        "smiles": "CC(=O)O[C@@H]1[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]13O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sporidesmin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sporidesmin",
            "KEGG: C10618"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20ClN3O6S2",
        "id": "cpd07504",
        "inchikey": "QTONANGUNATZOU-ICTVWZTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "Sporidesmin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.37;1:17:11.88",
        "pkb": "1:9:-3.91;1:11:-9.33;1:13:-6.37;1:17:-4.11;1:25:-4.62;1:27:-5.32",
        "smiles": "COc1c(Cl)cc2c(c1OC)N(C)[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxine A",
            "KEGG: C10619"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H48NO10",
        "id": "cpd07505",
        "inchikey": "KOTXAHKUCAQPQA-MCBQMXOVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 642.0,
        "name": "Taxine A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:14.45;1:24:11.95;1:31:12.83",
        "pkb": "1:15:-3.05;1:17:-8.02;1:24:-4.10;1:30:-7.25;1:31:-3.77;1:33:8.15;1:46:-6.69",
        "smiles": "CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Tylocrebrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Tylocrebrine",
            "KEGG: C10620"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -15.54,
        "deltagerr": 4.83,
        "formula": "C24H28NO4",
        "id": "cpd07506",
        "inchikey": "YFEPHJVWLFGWKH-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "(-)-Tylocrebrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.36;1:16:-5.83;1:20:-4.50;1:21:8.74;1:24:-4.96",
        "smiles": "COc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)C[NH+]1CCC[C@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rubschisandrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-gamma-Schizandrin; Gomisin L1 methyl ether; Rubschisandrin",
            "KEGG: C10621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.22,
        "deltagerr": 5.25,
        "formula": "C23H28O6",
        "id": "cpd07507",
        "inchikey": "RTZKSTLPRTWFEV-QWHCGFSZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Rubschisandrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.94;1:14:-4.62;1:16:-6.03;1:21:-5.24;1:23:-5.58;1:26:-4.20",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@H](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grandisin",
        "abstract_compound": null,
        "aliases": [
            "Name: Grandisin",
            "KEGG: C10622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.86,
        "deltagerr": 5.21,
        "formula": "C24H32O7",
        "id": "cpd07508",
        "inchikey": "ZPINJJOPURFFNV-WJWAULOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Grandisin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-3.89;1:18:-4.32;1:19:-4.64;1:20:-5.18;1:21:-4.91;1:22:-5.49;1:23:-5.90",
        "smiles": "COc1cc([C@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tylophorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tylophorine",
            "KEGG: C10623"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -15.54,
        "deltagerr": 4.83,
        "formula": "C24H28NO4",
        "id": "cpd07509",
        "inchikey": "SSEUDFYBEOIWGF-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Tylophorine",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-4.50;1:18:-4.97;1:20:-5.83;1:22:8.67;1:25:-5.37",
        "smiles": "COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C[NH+]1CCC[C@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Verruculotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Verruculotoxin",
            "KEGG: C10624"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 30.74,
        "deltagerr": 2.12,
        "formula": "C15H21N2O",
        "id": "cpd07510",
        "inchikey": "CUANCTHYEDWUMU-KBPBESRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Verruculotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.38",
        "pkb": "1:1:7.08;1:10:-3.88",
        "smiles": "O=C1N[C@@H](Cc2ccccc2)C[NH+]2CCCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Withasomnine",
        "abstract_compound": null,
        "aliases": [
            "Name: Withasomnine",
            "KEGG: C10625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.62,
        "deltagerr": 1.95,
        "formula": "C12H12N2",
        "id": "cpd07511",
        "inchikey": "FOJCJLSJZFQCID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Withasomnine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:2.18",
        "smiles": "c1ccc(-c2cnn3c2CCC3)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinnimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinnimidine",
            "KEGG: C10626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.9,
        "deltagerr": 2.41,
        "formula": "C15H19NO3",
        "id": "cpd07512",
        "inchikey": "DSOITGJEUKHAJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Zinnimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.12;1:9:13.68",
        "pkb": "1:8:-4.78;1:11:-1.32;1:14:-5.41",
        "smiles": "COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hinokinin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-hinokinin; (-)-hinoquinin; Hinokinin; hinokinin; hinoquinin",
            "KEGG: C10627",
            "MetaCyc: CPD-17598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.66,
        "deltagerr": 2.38,
        "formula": "C20H18O6",
        "id": "cpd07513",
        "inchikey": "DDWGQGZPYDSYEL-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Hinokinin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.11;1:20:-5.90;1:22:-5.41;1:23:-4.44;1:25:-4.94",
        "smiles": "O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Hinokiresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S)-(Z)-hinokiresinol; (7S)-cis-hinokiresinol; cis-Hinokiresinol",
            "KEGG: C10628",
            "MetaCyc: CPD-17604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 167.43,
        "deltagerr": 1.6,
        "formula": "C17H16O2",
        "id": "cpd07514",
        "inchikey": "VEAUNWQYYMXIRB-XSHSDMCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "cis-Hinokiresinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.21;1:19:9.81",
        "pkb": "1:13:-5.96;1:19:-5.95",
        "smiles": "C=C[C@@H](/C=C\\c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acronidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acronidine",
            "KEGG: C10629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.68,
        "deltagerr": 3.99,
        "formula": "C18H17NO4",
        "id": "cpd07515",
        "inchikey": "MUJFBNIGLPDCAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Acronidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:3.31;1:9:-5.13;1:17:-5.84;1:18:-7.56;1:19:-6.82",
        "smiles": "COc1cc2nc3occc3c(OC)c2c2c1OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Honokiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Honokiol",
            "KEGG: C10630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.64,
        "deltagerr": 1.8,
        "formula": "C18H18O2",
        "id": "cpd07516",
        "inchikey": "FVYXIJYOAGAUQK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Honokiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.54;1:20:8.84",
        "pkb": "1:16:-6.06;1:20:-6.03",
        "smiles": "C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acronycidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acronycidine; Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-",
            "KEGG: C10631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.39,
        "deltagerr": 3.24,
        "formula": "C15H15NO5",
        "id": "cpd07517",
        "inchikey": "XTCGYRFLVLFRGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Acronycidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:1.97;1:13:-5.34;1:14:-6.68;1:15:-6.21;1:16:-6.58;1:17:-8.65",
        "smiles": "COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acronine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acronine; Acronycine",
            "KEGG: C10632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.14,
        "deltagerr": 3.76,
        "formula": "C20H19NO3",
        "id": "cpd07518",
        "inchikey": "SMPZPKRDRQOOHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Acronine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.47;1:18:-5.23;1:21:-4.61",
        "smiles": "COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Justicidin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Justicidin A",
            "KEGG: C10633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.88,
        "deltagerr": 4.53,
        "formula": "C22H18O7",
        "id": "cpd07519",
        "inchikey": "ANFSXHKDCKWWDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Justicidin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.52",
        "pkb": "1:15:-7.01;1:19:-5.83;1:20:-5.37;1:24:-5.02;1:25:-4.67;1:28:-4.25",
        "smiles": "COc1cc2c(OC)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acrophylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Acrophylline",
            "KEGG: C10634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.92,
        "deltagerr": 2.72,
        "formula": "C17H17NO3",
        "id": "cpd07520",
        "inchikey": "GARIOWCJZYSSOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Acrophylline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-9.20;1:13:-2.94;1:14:-7.89;1:20:-4.85",
        "smiles": "COc1ccc2c(=O)c3ccoc3n(CC=C(C)C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aniflorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aniflorine",
            "KEGG: C10635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.8,
        "deltagerr": 2.8,
        "formula": "C20H21N3O3",
        "id": "cpd07521",
        "inchikey": "HSGFCNFPJXZBFJ-HXUWFJFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Aniflorine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:12.61",
        "pkb": "1:7:2.27;1:20:3.76;1:22:-3.84;1:25:-8.12",
        "smiles": "COc1cccc2c(=O)n3c(nc12)[C@](O)(c1ccccc1N(C)C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Justicidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Justicidin B; justicidin B",
            "KEGG: C10636",
            "MetaCyc: CPD-13455",
            "PlantCyc: CPD-13455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.95,
        "deltagerr": 3.98,
        "formula": "C21H16O6",
        "id": "cpd07522",
        "inchikey": "RTDRYYULUYRTAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Justicidin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.62",
        "pkb": "1:15:-6.98;1:19:-5.78;1:20:-5.27;1:24:-4.36;1:25:-4.84",
        "smiles": "COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anisessine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anisessine",
            "KEGG: C10637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.32,
        "deltagerr": 2.56,
        "formula": "C20H19N3O3",
        "id": "cpd07523",
        "inchikey": "XESDUHSYWZBXPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Anisessine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.72",
        "pkb": "1:1:4.58;1:15:0.56;1:24:-7.00",
        "smiles": "CCOC(=O)c1ccccc1NC1CCn2c1nc1ccccc1c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kadsurenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Kadsurenone",
            "KEGG: C10638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.96,
        "deltagerr": 3.83,
        "formula": "C21H24O5",
        "id": "cpd07524",
        "inchikey": "VDYACOATPFOZIO-UBWHGVKJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Kadsurenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-5.50;1:19:-8.96;1:20:-4.01;1:21:-4.57;1:22:-5.01",
        "smiles": "C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anisotine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anisotine",
            "KEGG: C10639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.07,
        "deltagerr": 2.6,
        "formula": "C20H19N3O3",
        "id": "cpd07525",
        "inchikey": "FZKRWTVMKFSFSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Anisotine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.51",
        "pkb": "1:3:-8.02;1:11:5.14;1:25:1.80",
        "smiles": "CNc1ccc(C2CCn3c2nc2ccccc2c3=O)cc1C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kadsurin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Kadsurin A",
            "KEGG: C10640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.81,
        "deltagerr": 6.89,
        "formula": "C21H24O6",
        "id": "cpd07526",
        "inchikey": "YVRYZXAHRGGELT-MZNUGIIHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Kadsurin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.92",
        "pkb": "1:7:-4.70;1:17:-6.75;1:18:-3.78;1:23:-5.68;1:25:-5.11;1:26:-4.28",
        "smiles": "C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aurachin D",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4(1H)-quinolinone; Aurachin D; aurachin D",
            "KEGG: C10641",
            "MetaCyc: CPD-15909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 406.68,
        "deltagerr": 2.25,
        "formula": "C25H33NO",
        "id": "cpd07527",
        "inchikey": "JHMLNOXMSHURLQ-YEFHWUCQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Aurachin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.33",
        "pkb": "1:7:1.32;1:23:-7.45",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)[nH]c2ccccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arborine",
        "abstract_compound": null,
        "aliases": [
            "Name: Arborine; Glycosine",
            "KEGG: C10642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 200.63,
        "deltagerr": 1.2,
        "formula": "C16H14N2O",
        "id": "cpd07528",
        "inchikey": "XVPZRKIQCKKYNE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Arborine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-4.87;1:15:1.55",
        "smiles": "Cn1c(Cc2ccccc2)nc(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arborinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Arborinine",
            "KEGG: C10643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.85,
        "deltagerr": 3.42,
        "formula": "C16H15NO4",
        "id": "cpd07529",
        "inchikey": "ATBZZQPALSPNMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Arborinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.41",
        "pkb": "1:7:-1.05;1:17:-4.54;1:18:-6.30;1:20:-6.97",
        "smiles": "COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Atalanine",
            "KEGG: C10644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.31,
        "deltagerr": 7.25,
        "formula": "C34H30N2O9",
        "id": "cpd07530",
        "inchikey": "PLAXYWZLYBHIDB-SZAHLOSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Atalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:13.18;1:32:8.56;1:40:7.73;1:43:9.13",
        "pkb": "1:6:-3.46;1:9:-4.05;1:27:-4.97;1:31:-3.65;1:32:-5.40;1:40:-6.87;1:43:-5.39;1:44:-6.70",
        "smiles": "COc1cc(O)c2c(=O)c3ccc(Oc4cccc5c(=O)c6c(O)cc7c(c6n(C)c45)[C@H](O)[C@@H](C(C)C)O7)c(O)c3n(C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atalaphylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Atalaphylline",
            "KEGG: C10645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.94,
        "deltagerr": 3.63,
        "formula": "C23H25NO4",
        "id": "cpd07531",
        "inchikey": "GLXYKTASIIUSRC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Atalaphylline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.51;1:15:7.68;1:22:9.04;1:23:9.67",
        "pkb": "1:6:-3.82;1:14:-7.75;1:15:-6.76;1:22:-6.10;1:23:-5.40",
        "smiles": "CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lariciresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Lariciresinol; (-)-Lariciresinol; (-)-lariciresinol; Lariciresinol",
            "AraCyc: CPD-8908",
            "CornCyc: CPD-8908",
            "KEGG: C10646; C20454",
            "MetaCyc: CPD-8908",
            "PlantCyc: CPD-8908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.61,
        "deltagerr": 2.3,
        "formula": "C20H24O6",
        "id": "cpd07532",
        "inchikey": "MHXCIKYXNYCMHY-SXGZJXTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Lariciresinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.42;1:22:9.75;1:26:15.36",
        "pkb": "1:7:-4.69;1:8:-5.06;1:18:-4.04;1:21:-5.23;1:22:-5.10;1:26:-2.64",
        "smiles": "COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Balfourodine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Balfourodine; Balfourodine",
            "KEGG: C10647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.62,
        "deltagerr": 2.65,
        "formula": "C16H19NO4",
        "id": "cpd07533",
        "inchikey": "VPNKCPHNFBSHAP-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Balfourodine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.29",
        "pkb": "1:1:-5.89;1:13:-5.11;1:15:-4.51;1:19:-3.11",
        "smiles": "COc1cccc2c(=O)c3c(n(C)c12)O[C@@H](C(C)(C)O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Balfourodinium",
        "abstract_compound": null,
        "aliases": [
            "Name: Balfourodinium",
            "KEGG: C10648"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 101.36,
        "deltagerr": 3.03,
        "formula": "C17H22NO4",
        "id": "cpd07534",
        "inchikey": "OQZCPLGYHZLFBM-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Balfourodinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.29",
        "pkb": "1:13:-5.62;1:14:-4.55;1:15:-5.08;1:19:-3.11",
        "smiles": "COc1c2c([n+](C)c3c(OC)cccc13)O[C@@H](C(C)(C)O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bucharaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bucharaine",
            "KEGG: C10649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.83,
        "deltagerr": 1.75,
        "formula": "C19H25NO4",
        "id": "cpd07535",
        "inchikey": "PBWIOAMUZKICDN-JLHYYAGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Bucharaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.96;1:22:13.90;1:24:15.32",
        "pkb": "1:11:-8.84;1:20:-2.38;1:22:-3.23;1:24:-3.09",
        "smiles": "C/C(=C\\COc1cc(=O)[nH]c2ccccc12)CCC(O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Licarin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)(-)-trans-Dehydrodiisoeugenol; Licarin A",
            "KEGG: C10650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.78,
        "deltagerr": 2.53,
        "formula": "C20H22O4",
        "id": "cpd07536",
        "inchikey": "ITDOFWOJEDZPCF-FNINDUDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Licarin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.91",
        "pkb": "1:7:-5.48;1:16:-4.95;1:22:-5.10;1:23:-4.44",
        "smiles": "C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnolol",
            "KEGG: C10651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.63,
        "deltagerr": 1.8,
        "formula": "C18H18O2",
        "id": "cpd07537",
        "inchikey": "VVOAZFWZEDHOOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Magnolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.69;1:14:13.25",
        "pkb": "1:13:-6.08;1:14:-6.08",
        "smiles": "C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bucharidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bucharidine",
            "KEGG: C10652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.85,
        "deltagerr": 2.09,
        "formula": "C19H25NO4",
        "id": "cpd07538",
        "inchikey": "FNNBYKQCHDQXOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Bucharidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.43;1:18:7.40;1:23:14.14",
        "pkb": "1:13:-4.27;1:18:-6.12;1:19:-0.96;1:23:-3.23",
        "smiles": "CC(c1c(O)c2ccccc2[nH]c1=O)C1(C)CCC(O)C(C)(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buntanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Buntanine",
            "KEGG: C10653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.94,
        "deltagerr": 3.73,
        "formula": "C20H21NO5",
        "id": "cpd07539",
        "inchikey": "XUUGIWDILRFFER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Buntanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.53;1:23:9.55;1:24:7.75",
        "pkb": "1:7:-3.67;1:19:-6.09;1:20:-8.28;1:23:-5.40;1:24:-6.71",
        "smiles": "COc1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3n(C)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Casimiroin",
        "abstract_compound": null,
        "aliases": [
            "Name: Casimiroin",
            "KEGG: C10654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.96,
        "deltagerr": 2.31,
        "formula": "C12H11NO4",
        "id": "cpd07540",
        "inchikey": "DPXXJCMMMXZVSW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Casimiroin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-5.77;1:13:-4.88;1:15:-1.94;1:16:-8.81",
        "smiles": "COc1cc(=O)n(C)c2c3c(ccc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cusparine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cusparine",
            "KEGG: C10655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.29,
        "deltagerr": 2.05,
        "formula": "C19H17NO3",
        "id": "cpd07541",
        "inchikey": "RIXOVHWIYRZQDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Cusparine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:6.36;1:11:-5.61;1:13:-4.74;1:22:-7.54",
        "smiles": "COc1cc(CCc2ccc3c(c2)OCO3)nc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxypeganine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Deoxyvasicine; Deoxypeganine",
            "KEGG: C10656"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 187.64,
        "deltagerr": 3.87,
        "formula": "C11H13N2",
        "id": "cpd07542",
        "inchikey": "WUFQLZTXIWKION-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Deoxypeganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:9.26;1:10:-7.97",
        "smiles": "c1ccc2c(c1)CN1CCCC1=[NH+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnosalicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnosalicin",
            "KEGG: C10657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.86,
        "deltagerr": 5.21,
        "formula": "C24H32O7",
        "id": "cpd07543",
        "inchikey": "XCWBENSTFQIQNV-NHCASCSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Magnosalicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-3.84;1:14:-4.27;1:15:-5.38;1:16:-4.83;1:26:-5.78;1:27:-5.09;1:29:-4.57",
        "smiles": "COc1cc(OC)c([C@H]2O[C@@H](C)[C@@H](c3cc(OC)c(OC)cc3OC)[C@@H]2C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnoshinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnoshinin",
            "KEGG: C10658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.95,
        "deltagerr": 5.34,
        "formula": "C24H30O6",
        "id": "cpd07544",
        "inchikey": "MWJAXRZVJODRGN-FPTDNZKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Magnoshinin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-4.09;1:17:-5.06;1:18:-4.79;1:20:-4.49;1:21:-5.77;1:22:-5.36",
        "smiles": "COc1cc(OC)c([C@H]2c3c(c(OC)cc(OC)c3OC)C=C(C)[C@@H]2C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyvasicinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Trimethylene-4-quinazolone; Deoxyvasicinone",
            "KEGG: C10659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.42,
        "deltagerr": 2.2,
        "formula": "C11H10N2O",
        "id": "cpd07545",
        "inchikey": "VARHXCYGZKSOOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Deoxyvasicinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:6.34",
        "smiles": "O=c1c2ccccc2nc2n1CCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dictamnine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dictamnine",
            "KEGG: C10660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.1,
        "deltagerr": 2.69,
        "formula": "C12H9NO2",
        "id": "cpd07546",
        "inchikey": "WIONIXOBNMDJFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Dictamnine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:3.01;1:13:-6.14;1:14:-7.55",
        "smiles": "COc1c2ccccc2nc2occc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dubamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dubamine",
            "KEGG: C10661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.02,
        "deltagerr": 1.63,
        "formula": "C16H11NO2",
        "id": "cpd07547",
        "inchikey": "VQHLFUQPZRTKIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Dubamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-5.00;1:9:-5.91;1:11:3.78",
        "smiles": "c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dubinidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dubinidine",
            "KEGG: C10662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.72,
        "deltagerr": 2.22,
        "formula": "C15H17NO4",
        "id": "cpd07548",
        "inchikey": "NETGEQWGGLFVRL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Dubinidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:13.24;1:20:15.18",
        "pkb": "1:1:4.04;1:14:-7.52;1:17:-3.55;1:20:-3.10",
        "smiles": "COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echinopsine",
        "abstract_compound": null,
        "aliases": [
            "Name: Echinopsine",
            "KEGG: C10663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.26,
        "deltagerr": 1.2,
        "formula": "C10H9NO",
        "id": "cpd07549",
        "inchikey": "CSJAXRKDCCWCSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Echinopsine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:2.22",
        "smiles": "Cn1ccc(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetosyringone",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetosyringone",
            "KEGG: C10664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.22,
        "deltagerr": 1.88,
        "formula": "C10H12O4",
        "id": "cpd07550",
        "inchikey": "OJOBTAOGJIWAGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Acetosyringone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.71;1:11:16.41",
        "pkb": "1:7:-6.39;1:8:-4.61;1:9:-5.23;1:12:-7.44",
        "smiles": "COc1cc(C(C)=O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echinorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Echinorine; Quinolinium, 4-methoxy-1-methyl-",
            "KEGG: C10665"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.0,
        "deltagerr": 1.85,
        "formula": "C11H12NO",
        "id": "cpd07551",
        "inchikey": "KPTSUNASDHGNQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Echinorine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.85",
        "smiles": "COc1cc[n+](C)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evoprenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Evoprenine",
            "KEGG: C10666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.03,
        "deltagerr": 3.45,
        "formula": "C20H21NO4",
        "id": "cpd07552",
        "inchikey": "SKJRDJBAXQXFJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Evoprenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.40",
        "pkb": "1:7:-1.07;1:15:-6.98;1:22:-4.54;1:24:-6.32",
        "smiles": "COc1c(OCC=C(C)C)cc2c(c1O)c(=O)c1ccccc1n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetyl-6-methoxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetyl-6-methoxybenzaldehyde",
            "KEGG: C10667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.02,
        "deltagerr": 1.17,
        "formula": "C10H10O3",
        "id": "cpd07553",
        "inchikey": "WGQVKYPDHREEJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "3-Acetyl-6-methoxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.13",
        "pkb": "1:9:-7.70;1:10:-4.88;1:12:-7.08",
        "smiles": "COc1ccc(C(C)=O)cc1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evoxanthidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Evoxanthidine",
            "KEGG: C10668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.01,
        "deltagerr": 3.27,
        "formula": "C15H11NO4",
        "id": "cpd07554",
        "inchikey": "HHCAZEOWGVDROC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Evoxanthidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.63",
        "pkb": "1:5:-2.71;1:15:-5.82;1:17:-5.16;1:18:-7.85;1:19:-4.56",
        "smiles": "COc1c2c(cc3[nH]c4ccccc4c(=O)c13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agrimol C",
        "abstract_compound": null,
        "aliases": [
            "Name: Agrimol C",
            "KEGG: C10669"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -31.4,
        "deltagerr": 8.92,
        "formula": "C36H41O12",
        "id": "cpd07555",
        "inchikey": "PFWJPXGNICZIQB-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Agrimol C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.07;1:9:8.09;1:23:9.78;1:25:6.48;1:28:7.57;1:35:10.44;1:39:17.74;1:40:11.42",
        "pkb": "1:7:-5.42;1:9:-7.18;1:23:-7.16;1:25:-5.39;1:28:-5.39;1:35:-5.42;1:39:-7.18",
        "smiles": "CCCC(=O)c1c(O)c(Cc2c([O-])c(C)c(OC)c(C(=O)CCC)c2O)c([O-])c(Cc2c([O-])c(C)c(OC)c(C(=O)CCC)c2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evoxine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Butanediol, 1-((4,8-dimethoxyfuro(2,3-b)quinolin-7-yl)oxy)-3-methyl-, (+)-; Evoxine",
            "KEGG: C10670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.39,
        "deltagerr": 3.01,
        "formula": "C18H21NO6",
        "id": "cpd07556",
        "inchikey": "FGANMDNHTVJAHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Evoxine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.20;1:25:15.12",
        "pkb": "1:1:1.76;1:13:-5.80;1:14:-6.96;1:19:-8.25;1:21:-6.65;1:23:-3.57;1:25:-3.12",
        "smiles": "COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agrimophol",
        "abstract_compound": null,
        "aliases": [
            "Name: Agrimophol; agrimophol",
            "KEGG: C10671",
            "MetaCyc: CPD-21395"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -195.19,
        "deltagerr": 2.94,
        "formula": "C26H33O8",
        "id": "cpd07557",
        "inchikey": "NQGCBDWQKDAGTK-RYZVSIALSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "Agrimophol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:7.43;1:8:4.13;1:29:8.24;1:30:10.18;1:32:17.35",
        "pkb": "1:7:-6.40;1:8:-7.55;1:26:-7.84;1:27:-4.89;1:29:-6.41;1:30:-4.65",
        "smiles": "CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C([O-])C(C)=C2O)c(O)c(C)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspidin",
            "KEGG: C10672"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -183.03,
        "deltagerr": 3.36,
        "formula": "C25H30O8",
        "id": "cpd07558",
        "inchikey": "DCEHSZHMKGBNHS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "Aspidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.16;1:19:10.19;1:20:5.55;1:23:3.49;1:31:17.35",
        "pkb": "1:14:-6.41;1:16:-4.89;1:19:-4.66;1:20:-7.55;1:21:-7.84;1:23:-7.79",
        "smiles": "CCCC(=O)C1=C([O-])C(C)(C)C([O-])=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspidinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspidinol",
            "KEGG: C10673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.62,
        "deltagerr": 1.56,
        "formula": "C12H16O4",
        "id": "cpd07559",
        "inchikey": "GJRJTYFSORWKBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Aspidinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.31;1:10:10.53;1:12:17.54",
        "pkb": "1:7:-4.64;1:9:-4.85;1:10:-4.60;1:13:-7.80",
        "smiles": "CCCC(=O)c1c(O)cc(OC)c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Danielone",
        "abstract_compound": null,
        "aliases": [
            "Name: Danielone",
            "KEGG: C10674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.66,
        "deltagerr": 1.84,
        "formula": "C10H12O5",
        "id": "cpd07560",
        "inchikey": "ZTBAPEIDNUHRNC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Danielone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.84;1:13:7.62",
        "pkb": "1:9:-7.97;1:10:-3.33;1:11:-4.61;1:13:-6.40;1:14:-5.24",
        "smiles": "COc1cc(C(=O)CO)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4'-Dihydroxyacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4'-Dihydroxyacetophenone",
            "KEGG: C10675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.54,
        "deltagerr": 1.06,
        "formula": "C8H8O3",
        "id": "cpd07561",
        "inchikey": "UCQUAMAQHHEXGD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3',4'-Dihydroxyacetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.88;1:8:7.90;1:10:16.82",
        "pkb": "1:7:-6.33;1:8:-7.26;1:11:-7.39",
        "smiles": "CC(=O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fagarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fagarine; gamma-Fagarine",
            "KEGG: C10676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.27,
        "deltagerr": 2.78,
        "formula": "C13H11NO3",
        "id": "cpd07562",
        "inchikey": "KFBCTNNQFGONHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Fagarine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:1.56;1:13:-6.14;1:14:-7.00;1:16:-7.87",
        "smiles": "COc1c2ccoc2nc2c(OC)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Febrifugine",
        "abstract_compound": null,
        "aliases": [
            "Name: Febrifugine",
            "KEGG: C10677"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 166.35,
        "deltagerr": 2.15,
        "formula": "C16H20N3O3",
        "id": "cpd07563",
        "inchikey": "FWVHWDSCPKXMDB-LSDHHAIUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Febrifugine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.24;1:22:14.59",
        "pkb": "1:7:4.70;1:15:9.28;1:21:-8.48;1:22:-2.98",
        "smiles": "O=C(C[C@@H]1[NH2+]CCC[C@H]1O)Cn1cnc2ccccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flindersiamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Flindersiamine",
            "KEGG: C10678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.07,
        "deltagerr": 4.31,
        "formula": "C14H11NO5",
        "id": "cpd07564",
        "inchikey": "IMJCEVWDXKCHOI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Flindersiamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:1.78;1:11:-6.63;1:16:-5.53;1:17:-6.93;1:19:-6.29",
        "smiles": "COc1c2ccoc2nc2c(OC)c3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flindersine",
        "abstract_compound": null,
        "aliases": [
            "Name: Flindersine",
            "KEGG: C10679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.63,
        "deltagerr": 2.43,
        "formula": "C14H13NO2",
        "id": "cpd07565",
        "inchikey": "PXNMNABLQWUMCX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Flindersine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.61",
        "pkb": "1:14:-7.99;1:15:-1.51",
        "smiles": "CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-Methylphloracetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',6'-Dihydroxy-4'-methoxyacetophenone; 4-O-Methylphloracetophenone",
            "KEGG: C10680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.36,
        "deltagerr": 1.42,
        "formula": "C9H10O4",
        "id": "cpd07566",
        "inchikey": "GKSGTWUNURZTKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "4-O-Methylphloracetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.90;1:8:10.21;1:11:16.97",
        "pkb": "1:7:-4.66;1:8:-4.66;1:9:-4.86;1:12:-7.74",
        "smiles": "COc1cc(O)c(C(C)=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furofoline I",
        "abstract_compound": null,
        "aliases": [
            "Name: Furofoline I",
            "KEGG: C10681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.66,
        "deltagerr": 3.98,
        "formula": "C16H11NO3",
        "id": "cpd07567",
        "inchikey": "ZFFUGPKCSIVPEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Furofoline I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.97",
        "pkb": "1:6:-1.68;1:17:-4.76;1:18:-5.71",
        "smiles": "Cn1c2ccccc2c(=O)c2c(O)cc3occc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Matairesinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Matairesinol; (-)-matairesinol; (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one; Matairesinol",
            "AraCyc: CPD-8912",
            "CornCyc: CPD-8912",
            "KEGG: C10682",
            "MetaCyc: CPD-8912",
            "PlantCyc: CPD-8912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.59,
        "deltagerr": 2.35,
        "formula": "C20H22O6",
        "id": "cpd07568",
        "inchikey": "MATGKVZWFZHCLI-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Matairesinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.64;1:22:10.25",
        "pkb": "1:9:-7.09;1:21:-5.10;1:22:-5.10;1:23:-4.59;1:25:-5.19",
        "smiles": "COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galipine",
        "abstract_compound": null,
        "aliases": [
            "Name: Galipine",
            "KEGG: C10683"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.76,
        "deltagerr": 3.04,
        "formula": "C20H21NO3",
        "id": "cpd07569",
        "inchikey": "JOJJOVBSZOUHPU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Galipine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:6.23;1:19:-7.49;1:20:-4.59;1:22:-5.31",
        "smiles": "COc1ccc(CCc2cnc3ccccc3c2OC)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',6'-Dimethoxy-4'-hydroxyacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',6'-Dimethoxy-4'-hydroxyacetophenone",
            "KEGG: C10684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.16,
        "deltagerr": 1.88,
        "formula": "C10H12O4",
        "id": "cpd07570",
        "inchikey": "AZRTXUQINTVMDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "2',6'-Dimethoxy-4'-hydroxyacetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.81;1:14:7.89",
        "pkb": "1:9:-7.84;1:10:-4.59;1:11:-5.22;1:14:-6.43",
        "smiles": "COc1cc(O)cc(OC)c1C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycobismine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycobismine A",
            "KEGG: C10685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.34,
        "deltagerr": 6.68,
        "formula": "C37H34N2O6",
        "id": "cpd07571",
        "inchikey": "MFWOOIANDMHWSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.0,
        "name": "Glycobismine A",
        "notes": [
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            "EQ"
        ],
        "pka": "1:15:9.44;1:23:15.93;1:36:8.56;1:39:7.65",
        "pkb": "1:7:-0.94;1:15:-5.52;1:23:-4.18;1:34:-4.99;1:35:-7.76;1:36:-5.77;1:39:-6.88",
        "smiles": "CC(C)=CCc1c(O)c(C2CC(C)(C)Oc3cc(O)c4c(=O)c5ccccc5[nH]c4c32)c(O)c2c(=O)c3ccccc3n(C)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoperine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoperine",
            "KEGG: C10686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.46,
        "deltagerr": 3.54,
        "formula": "C19H21NO8",
        "id": "cpd07572",
        "inchikey": "KJOKSAQCWDHTOL-QTOAMZBASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Glycoperine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:8:14.75;1:9:13.27",
        "pkb": "1:6:-4.52;1:7:-3.95;1:8:-3.68;1:9:-3.61;1:13:-6.95;1:15:1.64;1:26:-6.03;1:27:-7.77",
        "smiles": "COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycophymoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycophymoline",
            "KEGG: C10687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 191.2,
        "deltagerr": 1.61,
        "formula": "C16H14N2O",
        "id": "cpd07573",
        "inchikey": "IYFCZALHGYMIIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Glycophymoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-2.45;1:15:3.04",
        "smiles": "COc1nc(Cc2ccccc2)nc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycosminine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycosminine",
            "KEGG: C10688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 167.89,
        "deltagerr": 1.14,
        "formula": "C15H12N2O",
        "id": "cpd07574",
        "inchikey": "ZDUVLDCZFKNYHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Glycosminine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.85",
        "pkb": "1:13:5.16",
        "smiles": "O=c1[nH]c(Cc2ccccc2)nc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Graveoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Graveoline",
            "KEGG: C10689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.52,
        "deltagerr": 2.01,
        "formula": "C17H13NO3",
        "id": "cpd07575",
        "inchikey": "COBBNRKBTCBWQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Graveoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-5.57;1:9:-6.48;1:11:2.04",
        "smiles": "Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Megaphone",
        "abstract_compound": null,
        "aliases": [
            "Name: Megaphone",
            "KEGG: C10690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.66,
        "deltagerr": 2.86,
        "formula": "C22H30O6",
        "id": "cpd07576",
        "inchikey": "JCRROBQLLRCCAV-SQKDIAQBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Megaphone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.28;1:20:14.11",
        "pkb": "1:15:-4.55;1:16:-5.02;1:17:-5.49;1:20:-3.19;1:22:-6.09;1:23:-3.97",
        "smiles": "C=CC[C@]1([C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)C[C@@H](OC)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haplodimerine",
        "abstract_compound": null,
        "aliases": [
            "Name: Haplodimerine",
            "KEGG: C10691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.79,
        "deltagerr": 6.0,
        "formula": "C28H26N2O6",
        "id": "cpd07577",
        "inchikey": "ZTSCGHFGGQONGE-XHFAZCCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "Haplodimerine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.78",
        "pkb": "1:4:-8.79;1:21:2.79;1:28:-6.57;1:29:-7.17;1:30:-0.98;1:31:-7.71",
        "smiles": "COc1ccc2c(OC)c3c(nc2c1OC)O[C@@H]1[C@H]3[C@@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haplophyllidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Haplophyllidine",
            "KEGG: C10692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.08,
        "deltagerr": 4.04,
        "formula": "C18H23NO4",
        "id": "cpd07578",
        "inchikey": "RNZIQNGNLJSLHV-KDOFPFPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Haplophyllidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:13.72",
        "pkb": "1:6:0.16;1:18:-2.28;1:19:-7.60;1:20:-3.36;1:22:-5.77",
        "smiles": "COc1c2c(nc3occc13)[C@@](CC=C(C)C)(OC)[C@H](O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Filicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Filicin; Filixic acid BBB",
            "KEGG: C10693"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -274.9,
        "deltagerr": 5.59,
        "formula": "C36H40O12",
        "id": "cpd07579",
        "inchikey": "CBJLTLWLKQTVHD-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Filicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:3.10;1:14:5.12;1:26:17.73;1:29:7.69;1:30:9.50;1:31:10.80;1:45:3.70;1:46:5.75",
        "pkb": "1:13:-7.81;1:14:-7.62;1:29:-4.66;1:30:-4.66;1:31:-6.43;1:45:-7.81;1:46:-7.62",
        "smiles": "CCCC(=O)C1=C([O-])C(C)(C)C([O-])=C(Cc2c(O)c(CC3=C([O-])C(C)(C)C([O-])=C(C(=O)CCC)C3=O)c(O)c(C(=O)CCC)c2O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haplopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Haplopine; Heliparvifoline",
            "KEGG: C10694"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.21,
        "deltagerr": 2.82,
        "formula": "C13H11NO4",
        "id": "cpd07580",
        "inchikey": "LJKPBWHZRNQEMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Haplopine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.84",
        "pkb": "1:1:1.82;1:13:-5.91;1:14:-7.72;1:16:-5.95;1:17:-6.94",
        "smiles": "COc1c2ccoc2nc2c(OC)c(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Humulone",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclo; Humulone; humulone",
            "KEGG: C10695",
            "MetaCyc: CPD-7106",
            "PlantCyc: CPD-7106",
            "RiceCyc: CPD-7106",
            "SorghumCyc: CPD-7106"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -74.51,
        "deltagerr": 2.77,
        "formula": "C21H28O5",
        "id": "cpd07581",
        "inchikey": "VMSLCPKYRPDHLN-OAQYLSRUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "Humulone",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.45;1:20:6.27;1:26:12.90",
        "pkb": "1:15:-8.71;1:19:-7.40;1:20:-6.97;1:26:-4.24",
        "smiles": "CC(C)=CCC1=C([O-])[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroquinidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroquinidine",
            "KEGG: C10696"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27N2O2",
        "id": "cpd07582",
        "inchikey": "LJOQGZACKSYWCH-NBGVHYBESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Hydroquinidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.89",
        "pkb": "1:7:4.02;1:13:-5.75;1:14:-3.28;1:15:9.18",
        "smiles": "CC[C@H]1C[NH+]2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isodictamnine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isodictamnine",
            "KEGG: C10697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.28,
        "deltagerr": 2.64,
        "formula": "C12H9NO2",
        "id": "cpd07583",
        "inchikey": "FUVCJKNEOUWLPI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Isodictamnine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-7.49;1:13:-2.94",
        "smiles": "Cn1c2ccccc2c(=O)c2ccoc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isofebrifugine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isofebrifugine",
            "KEGG: C10698"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.17,
        "deltagerr": 2.75,
        "formula": "C16H20N3O3",
        "id": "cpd07584",
        "inchikey": "YLYLCQRQSRDSQR-ADTLFGHVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Isofebrifugine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:11.61",
        "pkb": "1:1:9.17;1:7:-6.69;1:16:4.42;1:22:-4.28",
        "smiles": "O=c1c2ccccc2ncn1CC1(O)C[C@@H]2[NH2+]CCC[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Japonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Japonine",
            "KEGG: C10699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.96,
        "deltagerr": 2.43,
        "formula": "C18H17NO3",
        "id": "cpd07585",
        "inchikey": "XTBMLWZKNWXUHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Japonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:1.00;1:17:-6.68",
        "smiles": "COc1ccc2c(c1)c(=O)c(OC)c(-c1ccccc1)n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Hydroxyacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-Hydroxyphenyl)ethan-1-one; (4-hydroxyphenyl)ethan-1-one; 4'-Hydroxyacetophenone; 4-hydroxyacetophenone; p-hydroxyacetophenone",
            "AlgaGEM: S_4_39__45_Hydroxyacetophenone_c",
            "KEGG: C10700",
            "MetaCyc: CPD-10598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.67,
        "deltagerr": 0.7,
        "formula": "C8H8O2",
        "id": "cpd07586",
        "inchikey": "TXFPEBPIARQUIG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "4'-Hydroxyacetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.71;1:10:7.79",
        "pkb": "1:9:-7.37;1:10:-6.93",
        "smiles": "CC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kokusaginine",
        "abstract_compound": null,
        "aliases": [
            "Name: Furo(2,3-b)quinoline, 4,6,7-trimethoxy-; Kokusaginine",
            "KEGG: C10701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.56,
        "deltagerr": 2.97,
        "formula": "C14H13NO4",
        "id": "cpd07587",
        "inchikey": "JBRXRVFXQIKPEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Kokusaginine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:3.27;1:13:-5.90;1:14:-7.66;1:16:-6.92;1:17:-5.12",
        "smiles": "COc1cc2nc3occc3c(OC)c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Hydroxy-3'-prenylacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Hydroxy-3'-prenylacetophenone",
            "KEGG: C10702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.42,
        "deltagerr": 1.15,
        "formula": "C13H16O2",
        "id": "cpd07588",
        "inchikey": "QJAPFSSVKIZTMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "4'-Hydroxy-3'-prenylacetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.68;1:10:7.59",
        "pkb": "1:9:-7.37;1:10:-6.98",
        "smiles": "CC(=O)c1ccc(O)c(CC=C(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leiokinine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Leiokinine A",
            "KEGG: C10703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.31,
        "deltagerr": 1.7,
        "formula": "C14H17NO2",
        "id": "cpd07589",
        "inchikey": "GEGKYZYCKNLWLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Leiokinine A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:0.65",
        "smiles": "CCCc1c(OC)c(=O)c2ccccc2n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Kosin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Kosin",
            "KEGG: C10704"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 7.02,
        "deltagerr": 6.04,
        "formula": "C25H30O8",
        "id": "cpd07590",
        "inchikey": "KPKGKOASFCAMGD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "alpha-Kosin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:6.17;1:10:16.79;1:16:9.13;1:24:10.62;1:30:17.40;1:33:9.89",
        "pkb": "1:7:-6.78;1:11:-4.58;1:16:-5.02;1:24:-6.78;1:26:-5.19;1:33:-5.02",
        "smiles": "COc1c(C)c([O-])c(Cc2c([O-])c(C)c(OC)c(C(=O)C(C)C)c2O)c(O)c1C(=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lemobiline",
        "abstract_compound": null,
        "aliases": [
            "Name: Lemobiline",
            "KEGG: C10705"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.49,
        "deltagerr": 2.54,
        "formula": "C15H17NO2",
        "id": "cpd07591",
        "inchikey": "BXTFNWWMVUHWQA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Lemobiline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-8.92;1:18:-4.10",
        "smiles": "CC1c2c(n(C)c3ccccc3c2=O)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lupulone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-; Lupulone; lupulone",
            "KEGG: C10706",
            "MetaCyc: CPD-7110"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.89,
        "deltagerr": 2.55,
        "formula": "C26H37O4",
        "id": "cpd07592",
        "inchikey": "LSDULPZJLTZEFD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.0,
        "name": "Lupulone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.25;1:8:9.37",
        "pkb": "1:7:-7.50;1:8:-5.45;1:20:-7.09",
        "smiles": "CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoisostegane",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoisostegane",
            "KEGG: C10707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.89,
        "deltagerr": 4.07,
        "formula": "C23H26O7",
        "id": "cpd07593",
        "inchikey": "UAFHDDGMOVOBAW-DZGCQCFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Neoisostegane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-5.34;1:16:-5.77;1:18:-4.99;1:20:-7.10;1:27:-4.22;1:28:-4.65",
        "smiles": "COc1cc2c(cc1OC)-c1cc(OC)c(OC)c(OC)c1C[C@H]1C(=O)OC[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mallotophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Mallotophenone",
            "KEGG: C10708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.36,
        "deltagerr": 3.4,
        "formula": "C21H24O8",
        "id": "cpd07594",
        "inchikey": "JXSPGOIAWPYMGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "Mallotophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.68;1:10:9.32;1:14:7.53;1:22:11.79;1:24:17.28;1:29:-5.16",
        "pkb": "1:10:-5.00;1:12:10.07;1:14:-5.02;1:22:-5.02;1:26:-4.56;1:29:-5.00",
        "smiles": "COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c(C)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Multifidol",
        "abstract_compound": null,
        "aliases": [
            "Name: Multifidol; phlormethylbutanophenone",
            "KEGG: C10709",
            "MetaCyc: CPD-19784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.77,
        "deltagerr": 1.58,
        "formula": "C11H14O4",
        "id": "cpd07595",
        "inchikey": "ASABIRFQGVWRDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Multifidol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.67;1:9:10.96;1:10:7.96;1:11:17.56",
        "pkb": "1:8:-4.61;1:9:-4.61;1:10:-6.33;1:13:-7.82",
        "smiles": "CCC(C)C(=O)c1c(O)cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lunacridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lunacridine",
            "KEGG: C10710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.88,
        "deltagerr": 2.42,
        "formula": "C17H23NO4",
        "id": "cpd07596",
        "inchikey": "VRMGQDHQTYUISY-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Lunacridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.87",
        "pkb": "1:15:-5.08;1:16:-8.80;1:17:-0.78;1:19:-2.85",
        "smiles": "COc1c(C[C@@H](O)C(C)C)c(=O)n(C)c2c(OC)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lunacrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lunacrine",
            "KEGG: C10711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.54,
        "deltagerr": 2.63,
        "formula": "C16H19NO3",
        "id": "cpd07597",
        "inchikey": "FMEKJMQGMONLTQ-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Lunacrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-5.86;1:13:-5.10;1:16:-4.50",
        "smiles": "COc1cccc2c(=O)c3c(n(C)c12)O[C@@H](C(C)C)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paeonol",
        "abstract_compound": null,
        "aliases": [
            "Name: Paeonol",
            "KEGG: C10712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.89,
        "deltagerr": 1.14,
        "formula": "C9H10O3",
        "id": "cpd07598",
        "inchikey": "UILPJVPSNHJFIK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Paeonol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.62;1:10:9.05",
        "pkb": "1:9:-7.57;1:10:-4.96;1:11:-4.85",
        "smiles": "COc1ccc(C(C)=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lunamarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lunamarine",
            "KEGG: C10713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.59,
        "deltagerr": 2.38,
        "formula": "C18H15NO4",
        "id": "cpd07599",
        "inchikey": "GOMVNCXQVLUIGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Lunamarine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-5.51;1:9:-6.30;1:11:1.08;1:22:-6.90",
        "smiles": "COc1ccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maculine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 9-methoxy-; Maculine",
            "KEGG: C10714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.24,
        "deltagerr": 4.24,
        "formula": "C13H9NO4",
        "id": "cpd07600",
        "inchikey": "VPNYHHBCMOYPCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Maculine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:3.13;1:9:-5.47;1:11:-8.95;1:14:-6.34;1:17:-7.55",
        "smiles": "COc1c2cc3c(cc2nc2occc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paeonolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Paeonolide",
            "KEGG: C10715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.48,
        "deltagerr": 1.96,
        "formula": "C20H28O12",
        "id": "cpd07601",
        "inchikey": "IDZZECHGWAZTIB-NYBIBFQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Paeonolide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.85;1:27:13.06;1:28:12.46;1:29:15.02;1:30:13.59;1:31:14.48;1:32:11.92",
        "pkb": "1:2:-4.35;1:27:-3.65;1:28:-3.95;1:29:-3.68;1:30:-3.53;1:31:-3.67;1:32:-3.95",
        "smiles": "COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maculosidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Furo(2,3-b)quinoline, 4,6,8-trimethoxy-; Maculosidine",
            "KEGG: C10716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.56,
        "deltagerr": 2.97,
        "formula": "C14H13NO4",
        "id": "cpd07602",
        "inchikey": "SHAVHFJCSQWTFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Maculosidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:1.62;1:13:-6.25;1:14:-6.98;1:16:-5.27;1:18:-7.97",
        "smiles": "COc1cc(OC)c2nc3occc3c(OC)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paeonoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Paeonoside",
            "KEGG: C10717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.98,
        "deltagerr": 1.83,
        "formula": "C15H20O8",
        "id": "cpd07603",
        "inchikey": "AVIUTYMRHHBXPB-UXXRCYHCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Paeonoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.84;1:20:14.40;1:21:13.20;1:22:12.20;1:23:14.97",
        "pkb": "1:2:-4.20;1:16:-4.86;1:18:-5.53;1:20:-3.68;1:21:-3.65;1:22:-3.95;1:23:-2.98",
        "smiles": "COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maculosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Maculosine",
            "KEGG: C10718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.07,
        "deltagerr": 4.27,
        "formula": "C17H17NO6",
        "id": "cpd07604",
        "inchikey": "WRQKGGQCQJIVGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Maculosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:13.20;1:24:15.12",
        "pkb": "1:5:3.09;1:9:-5.48;1:11:-8.95;1:14:-6.35;1:17:-7.56;1:22:-3.57;1:24:-3.12",
        "smiles": "CC(C)(O)C(O)COc1c2cc3c(cc2nc2occc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nordihydroguaiaretic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: NDGA; Nordihydroguaiaretic acid; dihydronorguaiaretic acid; meso-nordihydroguaiaretic Acid; nordihydroguaiaretate; nordihydroguaiaretic acid; nordihydroguajaretic acid",
            "KEGG: C10719",
            "MetaCyc: CPD-7661",
            "PlantCyc: CPD-7661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.01,
        "deltagerr": 2.16,
        "formula": "C18H22O4",
        "id": "cpd07605",
        "inchikey": "HCZKYJDFEPMADG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Nordihydroguaiaretic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.81;1:20:13.26;1:21:9.21;1:22:12.66",
        "pkb": "1:19:-6.25;1:20:-6.25;1:21:-6.29;1:22:-6.29",
        "smiles": "CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picein",
        "abstract_compound": null,
        "aliases": [
            "Name: Picein",
            "KEGG: C10720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.05,
        "deltagerr": 1.11,
        "formula": "C14H18O7",
        "id": "cpd07606",
        "inchikey": "GOZCEKPKECLKNO-RKQHYHRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Picein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.41;1:10:13.20;1:11:12.20;1:12:15.01;1:20:16.27",
        "pkb": "1:2:-4.30;1:7:-5.36;1:9:-3.68;1:10:-3.65;1:11:-3.95;1:12:-2.98;1:21:-7.41",
        "smiles": "CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rottlerin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rottlerin",
            "KEGG: C10721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 14.15,
        "deltagerr": 8.33,
        "formula": "C30H27O8",
        "id": "cpd07607",
        "inchikey": "DEZFNHCVIZBHBI-ZHACJKMWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "Rottlerin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.79;1:18:7.65;1:33:9.14;1:34:10.18;1:37:17.41;1:38:11.26",
        "pkb": "1:11:-6.87;1:17:-4.97;1:18:-7.05;1:22:-7.62;1:33:-4.97;1:34:-4.95;1:38:-6.72",
        "smiles": "CC(=O)c1c(O)c(C)c(O)c(Cc2c([O-])c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melicopicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Melicopicine",
            "KEGG: C10722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.24,
        "deltagerr": 4.51,
        "formula": "C18H19NO5",
        "id": "cpd07608",
        "inchikey": "URPVDDXMEZAEJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Melicopicine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-2.55;1:9:-7.89;1:17:-5.85;1:18:-5.88;1:22:-5.96",
        "smiles": "COc1c(OC)c(OC)c2c(c1OC)c(=O)c1ccccc1n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricyclodehydroisohumulone",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricyclodehydroisohumulone",
            "KEGG: C10723"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27O5",
        "id": "cpd07609",
        "inchikey": "FZQFCXBBPNGZEI-QZHPCCELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Tricyclodehydroisohumulone",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.72;1:12:11.76;1:13:0.42",
        "pkb": "1:12:-4.43;1:13:-9.18;1:14:-8.15;1:25:-9.71",
        "smiles": "C=C(C)[C@H]1C[C@]23C(=O)C(C(=O)CC(C)C)=C([O-])[C@@]2(O)C(=O)C[C@@H]3C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melicopine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dimethoxy-methyl-1,3-dioxolo(4,5-c)acridin-6(11H)-one; Melicopine",
            "KEGG: C10724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.8,
        "deltagerr": 3.79,
        "formula": "C17H15NO5",
        "id": "cpd07610",
        "inchikey": "PEWWLIQAXYMMAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Melicopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-8.91;1:15:-5.96;1:17:-5.40;1:18:-4.42;1:19:-7.73;1:21:-4.93",
        "smiles": "COc1c2c(c3c(c1OC)c(=O)c1ccccc1n3C)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nortrachelogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nortrachelogenin",
            "KEGG: C10725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.74,
        "deltagerr": 2.36,
        "formula": "C20H22O7",
        "id": "cpd07611",
        "inchikey": "ZITBJWXLODLDRH-XOBRGWDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Nortrachelogenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:10.24;1:24:9.64;1:26:12.04",
        "pkb": "1:20:-7.45;1:21:-4.59;1:22:-5.10;1:23:-5.19;1:24:-5.10;1:26:-4.11",
        "smiles": "COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthoxylin",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthoxylin",
            "KEGG: C10726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.04,
        "deltagerr": 1.88,
        "formula": "C10H12O4",
        "id": "cpd07612",
        "inchikey": "FBUBVLUPUDBFME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Xanthoxylin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.17;1:10:9.13",
        "pkb": "1:9:-7.81;1:10:-4.71;1:11:-5.20;1:13:-4.57",
        "smiles": "COc1cc(O)c(C(C)=O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melochinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Melochinone",
            "KEGG: C10727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.17,
        "deltagerr": 3.26,
        "formula": "C22H21NO2",
        "id": "cpd07613",
        "inchikey": "DNBWHNVLJOVDJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Melochinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.23",
        "pkb": "1:9:-5.21;1:15:-4.95;1:18:-9.35",
        "smiles": "COc1c(C)[nH]c2ccc3c(c2c1=O)CCCC=C3c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Otobain",
        "abstract_compound": null,
        "aliases": [
            "Name: Otobain",
            "KEGG: C10728"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.62,
        "deltagerr": 3.67,
        "formula": "C20H20O4",
        "id": "cpd07614",
        "inchikey": "HTUIKPYRGODLDO-VNBZBWLYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Otobain",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.44;1:13:-5.92;1:22:-4.94;1:24:-5.42",
        "smiles": "C[C@H]1Cc2ccc3c(c2[C@@H](c2ccc4c(c2)OCO4)[C@@H]1C)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Peltatin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Peltatin",
            "KEGG: C10729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.7,
        "deltagerr": 4.02,
        "formula": "C21H20O8",
        "id": "cpd07615",
        "inchikey": "JGGWNGRBXJWAOC-HKJPBSJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "alpha-Peltatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:9.14;1:28:9.77",
        "pkb": "1:14:-5.25;1:16:-4.84;1:23:-4.38;1:24:-5.42;1:25:-5.78;1:28:-4.93;1:29:-7.11",
        "smiles": "COc1cc([C@@H]2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Peltatin A methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Peltatin A methyl ether; beta-peltatin-A methyl ether; beta-peltatin-A methylether",
            "KEGG: C10730",
            "MetaCyc: CPD-8961",
            "PlantCyc: CPD-8961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -155.4,
        "deltagerr": 4.28,
        "formula": "C23H24O8",
        "id": "cpd07616",
        "inchikey": "BFKORKXLSJUYSS-RQUSPXKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "beta-Peltatin A methyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-5.56;1:16:-5.23;1:23:-4.19;1:24:-4.93;1:25:-6.00;1:28:-4.61;1:29:-7.12",
        "smiles": "COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylflindersine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5H-Pyrano(3,2-c)quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-; N-Methylflindersine",
            "KEGG: C10731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.38,
        "deltagerr": 2.52,
        "formula": "C15H15NO2",
        "id": "cpd07617",
        "inchikey": "RJZFGBNKPOVCHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "N-Methylflindersine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.98;1:15:-0.94",
        "smiles": "Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methylptelefolonium",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Methylptelefolonium",
            "KEGG: C10732"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 113.95,
        "deltagerr": 3.59,
        "formula": "C18H22NO4",
        "id": "cpd07618",
        "inchikey": "GZDGTOJAUNXBGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "O-Methylptelefolonium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-5.71;1:14:-5.24;1:15:-4.39;1:18:-4.85",
        "smiles": "C=C(C)C1Cc2c(OC)c3cc(OC)cc(OC)c3[n+](C)c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vasicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Peganine; Vasicine",
            "KEGG: C10733"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.12,
        "deltagerr": 3.9,
        "formula": "C11H13N2O",
        "id": "cpd07619",
        "inchikey": "YIICVSCAKJMMDJ-SNVBAGLBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Vasicine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.75",
        "pkb": "1:1:8.22;1:10:-8.56;1:14:-3.34",
        "smiles": "O[C@@H]1CCN2Cc3ccccc3[NH+]=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pteleatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pteleatine",
            "KEGG: C10734"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -50.33,
        "deltagerr": 2.66,
        "formula": "C16H20NO4",
        "id": "cpd07620",
        "inchikey": "LLOFHMBKWRXUBL-GFCCVEGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Pteleatine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:6.92;1:21:14.29",
        "pkb": "1:15:-5.49;1:16:-6.38;1:18:-4.73;1:21:-3.11",
        "smiles": "COc1c2c([n+](C)c3c(O)cccc13)O[C@@H](C(C)(C)O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribalinium",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribalinium",
            "KEGG: C10735"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -50.33,
        "deltagerr": 2.66,
        "formula": "C16H20NO4",
        "id": "cpd07621",
        "inchikey": "RUZDYQSFFIVRRP-CYBMUJFWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Ribalinium",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.29;1:21:7.41",
        "pkb": "1:15:-5.49;1:17:-4.74;1:20:-3.11;1:21:-5.75",
        "smiles": "COc1c2c([n+](C)c3ccc(O)cc13)O[C@@H](C(C)(C)O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robustine",
        "abstract_compound": null,
        "aliases": [
            "Name: Furo(2,3-b)quinolin-8-ol, 4-methoxy-; Robustine",
            "KEGG: C10736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.38,
        "deltagerr": 2.68,
        "formula": "C12H9NO3",
        "id": "cpd07622",
        "inchikey": "VGVNNMLKTSWBAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "Robustine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.67",
        "pkb": "1:1:2.00;1:13:-6.29;1:14:-4.37;1:15:-7.55",
        "smiles": "COc1c2ccoc2nc2c(O)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phrymarolin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Phrymarolin I",
            "KEGG: C10737"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -279.74,
        "deltagerr": 7.06,
        "formula": "C24H24O11",
        "id": "cpd07623",
        "inchikey": "ZGBQEJGNORPNKC-PDLWQGAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Phrymarolin I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-4.18;1:11:-3.77;1:19:-5.01;1:21:-5.28;1:22:-4.49;1:31:-5.61;1:33:-6.05;1:34:-4.75",
        "smiles": "COc1cc2c(cc1O[C@@H]1OC[C@@H]3[C@@H](c4cc5c(cc4OC)OCO5)OC[C@]13OC(C)=O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rutacridone",
        "abstract_compound": null,
        "aliases": [
            "Name: Rutacridone",
            "KEGG: C10738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.51,
        "deltagerr": 3.87,
        "formula": "C19H17NO3",
        "id": "cpd07624",
        "inchikey": "FHAGACMCMQYSNX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Rutacridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:9.07",
        "pkb": "1:7:-7.25;1:19:-4.91;1:20:-5.36",
        "smiles": "C=C(C)C1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rutacridone epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Rutacridone epoxide",
            "KEGG: C10739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.15,
        "deltagerr": 4.0,
        "formula": "C19H17NO4",
        "id": "cpd07625",
        "inchikey": "YXQGLAPCZDYVLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Rutacridone epoxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.08",
        "pkb": "1:2:-4.14;1:9:-7.24;1:20:-5.02;1:21:-5.36",
        "smiles": "Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)CC(C1(C)CO1)O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Skimmianine",
        "abstract_compound": null,
        "aliases": [
            "Name: Skimmianine",
            "KEGG: C10740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.56,
        "deltagerr": 2.97,
        "formula": "C14H13NO4",
        "id": "cpd07626",
        "inchikey": "SLSIBLKBHNKZTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Skimmianine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:1.78;1:13:-5.79;1:14:-8.24;1:16:-6.96;1:18:-6.64",
        "smiles": "COc1ccc2c(OC)c3ccoc3nc2c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Swietenidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Swietenidin B",
            "KEGG: C10741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.67,
        "deltagerr": 2.23,
        "formula": "C11H11NO3",
        "id": "cpd07627",
        "inchikey": "SZUBEJQEEOURQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Swietenidin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.51",
        "pkb": "1:11:-7.57;1:15:-3.05",
        "smiles": "COc1c(OC)c2ccccc2[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tryptanthrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tryptanthrine",
            "KEGG: C10742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.47,
        "deltagerr": 3.23,
        "formula": "C15H8N2O2",
        "id": "cpd07628",
        "inchikey": "VQQVWGVXDIPORV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Tryptanthrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-1.34",
        "smiles": "O=C1c2ccccc2-n2c1nc1ccccc1c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vasicinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrrolo(2,1-b)quinazoline-3,7-diol, 1,2,3,9-tetrahydro-, (R)-; Vasicinol",
            "KEGG: C10743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.15,
        "deltagerr": 4.65,
        "formula": "C11H12N2O2",
        "id": "cpd07629",
        "inchikey": "WEFMOGRHGUPGMA-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Vasicinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.67;1:15:13.75",
        "pkb": "1:7:9.67;1:9:-9.27;1:14:-6.47;1:15:-3.34",
        "smiles": "[O-]c1ccc2c(c1)CN1CC[C@H](O)C1=[NH+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vasicinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Vasicinone",
            "KEGG: C10744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.58,
        "deltagerr": 2.14,
        "formula": "C11H10N2O2",
        "id": "cpd07630",
        "inchikey": "SDIVYZXRQHWCKF-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Vasicinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.70",
        "pkb": "1:7:5.39;1:14:-3.37",
        "smiles": "O=c1c2ccccc2nc2n1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Veprisinium",
        "abstract_compound": null,
        "aliases": [
            "Name: Veprisinium; Veprisinium salt",
            "KEGG: C10745"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 75.43,
        "deltagerr": 3.63,
        "formula": "C18H24NO5",
        "id": "cpd07631",
        "inchikey": "JMTFDAITMMIATI-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Veprisinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.29",
        "pkb": "1:15:-5.30;1:17:-4.42;1:20:-3.11;1:21:-5.77;1:22:-4.89",
        "smiles": "COc1ccc2c(OC)c3c([n+](C)c2c1OC)O[C@H](C(C)(C)O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phyllanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phyllanthin",
            "KEGG: C10746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 171.48,
        "deltagerr": 3.71,
        "formula": "C24H34O6",
        "id": "cpd07632",
        "inchikey": "KFLQGJQSLUYUBF-WOJBJXKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Phyllanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.85;1:8:-4.51;1:19:-5.20;1:20:-5.64;1:25:-3.68;1:27:-4.14",
        "smiles": "COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albine",
        "abstract_compound": null,
        "aliases": [
            "Name: Albine",
            "KEGG: C10747"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H21N2O",
        "id": "cpd07633",
        "inchikey": "QJVOZXGJOGJKPT-FMKGYKFTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Albine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.31",
        "pkb": "1:6:-1.52;1:13:10.32",
        "smiles": "C=CC[C@H]1[NH2+]C[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aloperine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aloperine",
            "KEGG: C10748"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26N2",
        "id": "cpd07634",
        "inchikey": "SKOLRLSBMUGVOY-BYNSBNAKSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Aloperine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:7.14;1:14:9.68",
        "smiles": "C1=C2CCC[NH2+][C@H]2[C@H]2C[C@H]1[C@H]1CCCC[NH+]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxymatrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammothamnine; Matrine N-oxide; Oxymatrine",
            "KEGG: C10749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24N2O2",
        "id": "cpd07635",
        "inchikey": "XVPBINOPNYFXID-LHDUFFHYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Oxymatrine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-0.58;1:19:2.41",
        "smiles": "O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anagyrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anagyrine",
            "KEGG: C10750"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N2O",
        "id": "cpd07636",
        "inchikey": "FQEQMASDZFXSJI-YNEHKIRRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Anagyrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:9.20;1:18:-2.00",
        "smiles": "O=c1cccc2n1C[C@H]1C[C@H]2C[NH+]2CCCC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Angustifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Angustifoline",
            "KEGG: C10751"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H23N2O",
        "id": "cpd07637",
        "inchikey": "VTIPIBIDDZPDAV-MROQNXINSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Angustifoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:10.44;1:14:-0.59",
        "smiles": "C=CC[C@@H]1[NH2+]C[C@H]2C[C@H]1CN1C(=O)CCC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aphylline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Aphylline; 17-oxosparteine; Aphylline",
            "KEGG: C10752",
            "MetaCyc: CPD-8919",
            "PlantCyc: CPD-8919"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O",
        "id": "cpd07638",
        "inchikey": "YQMWQSMYVPLYDI-SYQHCUMBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Aphylline",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:8.88;1:18:0.21",
        "smiles": "O=C1[C@@H]2C[C@H](C[NH+]3CCCC[C@@H]23)[C@H]2CCCCN12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Argentine",
        "abstract_compound": null,
        "aliases": [
            "Name: Argentine",
            "KEGG: C10753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H26N4O3",
        "id": "cpd07639",
        "inchikey": "AILDTIZEPVHXBF-XSLAGTTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Argentine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-1.52;1:28:-2.12;1:30:0.74",
        "smiles": "O=C(N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Argyrolobine",
        "abstract_compound": null,
        "aliases": [
            "Name: Argyrolobine",
            "KEGG: C10754"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23N2O2",
        "id": "cpd07640",
        "inchikey": "JHXYFYGGFKMUPN-SOUXNPJUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Argyrolobine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.45",
        "pkb": "1:12:-3.48;1:13:8.69;1:19:-5.08",
        "smiles": "O=C1[C@@H]2C[C@H](C[NH+]3CCCC[C@@H]23)C2=CCCC(O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baptifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Baptifoline",
            "KEGG: C10755"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N2O2",
        "id": "cpd07641",
        "inchikey": "AOOCSKCGZYCEJX-KZVDOYCCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Baptifoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:15.17",
        "pkb": "1:12:8.67;1:18:-2.00;1:19:-2.72",
        "smiles": "O=c1cccc2n1C[C@H]1C[C@H]2C[NH+]2CC[C@H](O)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cadiamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cadiamine",
            "KEGG: C10756"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.8,
        "deltagerr": 2.65,
        "formula": "C15H27N2O3",
        "id": "cpd07642",
        "inchikey": "XFWSJSOEWSRENH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Cadiamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.44;1:19:15.65;1:20:15.09",
        "pkb": "1:12:9.00;1:17:-1.18;1:19:-2.61;1:20:-2.72",
        "smiles": "O=C1CCCC(C2CC(CO)C3CC(O)CC[NH+]3C2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hoe 933",
        "abstract_compound": null,
        "aliases": [
            "Name: Calpurnine; Hoe 933",
            "KEGG: C10757"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28N3O3",
        "id": "cpd07643",
        "inchikey": "YFRYJFMFQOBOSY-WBOSRHFRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Hoe 933",
        "notes": [
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            "EQ"
        ],
        "pka": "1:3:12.64",
        "pkb": "1:17:9.34;1:23:-0.58;1:26:-7.22",
        "smiles": "O=C(O[C@H]1CC[NH+]2C[C@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1)c1ccc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Camoensine",
        "abstract_compound": null,
        "aliases": [
            "Name: Camoensine",
            "KEGG: C10758"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19N2O",
        "id": "cpd07644",
        "inchikey": "BQLVLWNCTINETI-GRYCIOLGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 230.0,
        "name": "Camoensine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-2.00;1:13:10.22",
        "smiles": "O=c1cccc2n1C[C@@H]1C[C@@H]2C[NH+]2CCC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anacardic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Pentadecylsalicylic acid; Anacardic acid",
            "KEGG: C10759"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 264.47,
        "deltagerr": 1.48,
        "formula": "C22H35O3",
        "id": "cpd07645",
        "inchikey": "ADFWQBGTDJIESE-UHFFFAOYSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 347.0,
        "name": "Anacardic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:2.64;1:23:13.36",
        "pkb": "1:23:-6.29",
        "smiles": "CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caulophylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Caulophylline; N-Methylcytisine",
            "KEGG: C10760"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17N2O",
        "id": "cpd07646",
        "inchikey": "CULUKMPMGVXCEI-UWVGGRQHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Caulophylline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:8.68;1:14:-2.00",
        "smiles": "C[NH+]1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Anisaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Anisaldehyde",
            "KEGG: C10761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.38,
        "deltagerr": 1.02,
        "formula": "C8H8O2",
        "id": "cpd07647",
        "inchikey": "ZRSNZINYAWTAHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "p-Anisaldehyde",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.13;1:9:-4.84",
        "smiles": "COc1ccc(C=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinegalline",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinegalline",
            "KEGG: C10762"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N2O6",
        "id": "cpd07648",
        "inchikey": "WCNNCIUCJFPASX-ICUGJSFKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Cinegalline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:9.65;1:29:10.81",
        "pkb": "1:18:9.04;1:24:-0.58;1:27:-7.03;1:28:-4.36;1:29:-4.36;1:30:-5.00",
        "smiles": "COc1c(O)cc(C(=O)O[C@H]2CC[NH+]3C[C@H]4C[C@@H](CN5C(=O)CCC[C@H]45)[C@@H]3C2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytisine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytisine",
            "KEGG: C10763"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N2O",
        "id": "cpd07649",
        "inchikey": "ANJTVLIZGCUXLD-IUCAKERBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Cytisine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:9.82;1:14:-2.01",
        "smiles": "O=c1cccc2n1C[C@@H]1C[NH2+]C[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Dehydrolupanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dehydrolupanine",
            "KEGG: C10764"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23N2O",
        "id": "cpd07650",
        "inchikey": "GSQQGCZVTAUICD-AGIUHOORSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "5,6-Dehydrolupanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-4.36;1:13:9.63",
        "smiles": "O=C1CCC=C2[C@@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antiarol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5-Trimethoxyphenol; Antiarol",
            "KEGG: C10765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.6,
        "deltagerr": 2.63,
        "formula": "C9H12O4",
        "id": "cpd07651",
        "inchikey": "VTCDZPUMZAZMSB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Antiarol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.94",
        "pkb": "1:7:-4.45;1:8:-5.01;1:10:-5.59;1:11:-5.40",
        "smiles": "COc1cc(O)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ascosalitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ascosalitoxin",
            "KEGG: C10766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.79,
        "deltagerr": 1.57,
        "formula": "C15H20O4",
        "id": "cpd07652",
        "inchikey": "PNGIBNMUXNYIFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Ascosalitoxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.73;1:9:9.37;1:12:15.40",
        "pkb": "1:7:-7.11;1:9:-5.68;1:11:-7.10;1:17:-7.76",
        "smiles": "CCC(C)C(=O)C(C)c1cc(O)c(C)c(O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethamine",
            "KEGG: C10767"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H34N4O2",
        "id": "cpd07653",
        "inchikey": "IHFWMWVUSYTWDE-XWTMOSNGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Dimethamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:8.53;1:14:-0.55;1:21:9.22;1:30:-4.45",
        "smiles": "C[NH+]1C[C@@H]2C[C@@H](C1)c1ccc(C3=C4[C@@H]5C[C@@H](CN4C(=O)CC3)C[NH+](C)C5)c(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Jamine; Homoormosanine; Jamine",
            "KEGG: C10768"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H36N3",
        "id": "cpd07654",
        "inchikey": "GFDFZTFQPIBNSQ-WSBLSWJJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Jamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:9.90;1:18:6.30;1:19:3.19",
        "smiles": "C1CC[NH+]2C[C@]34C[C@@H](C[C@@H]5CCCN(CN6CCCC[C@@H]63)[C@H]54)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lamprolobine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lamprolobine",
            "KEGG: C10769"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 0.86,
        "deltagerr": 2.97,
        "formula": "C15H25N2O2",
        "id": "cpd07655",
        "inchikey": "IFGFYNRAHYENJQ-CHWSQXEVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Lamprolobine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:9.14;1:18:-5.51",
        "smiles": "O=C1CCCC(=O)N1C[C@H]1CCC[NH+]2CCCC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bilobol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-[(8Z)-Pentadec-8-en-1-yl]benzene-1,3-diol; 5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol; Bilobol",
            "KEGG: C10770"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.82,
        "deltagerr": 1.7,
        "formula": "C21H34O2",
        "id": "cpd07656",
        "inchikey": "TUGAUFMQYWZJAB-FPLPWBNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Bilobol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.36;1:23:10.81",
        "pkb": "1:22:-5.67;1:23:-5.67",
        "smiles": "CCCCCC/C=C\\CCCCCCCc1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leontiformine",
        "abstract_compound": null,
        "aliases": [
            "Name: Leontiformine",
            "KEGG: C10771"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 37.06,
        "deltagerr": 3.15,
        "formula": "C15H27N2O",
        "id": "cpd07657",
        "inchikey": "LUGPGVVCVOWJLT-QLFBSQMISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Leontiformine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:9.62;1:18:-0.80",
        "smiles": "O=CN1CCCC[C@@H]1[C@@H]1CC[C@@H]2CCCC[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lupanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Lupanine; Lupanine; lupanine",
            "KEGG: C10772",
            "MetaCyc: CPD-8917",
            "PlantCyc: CPD-8917"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O",
        "id": "cpd07658",
        "inchikey": "JYIJIIVLEOETIQ-ZOBORPQBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Lupanine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-0.57;1:13:9.75",
        "smiles": "O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lupinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lupinine",
            "KEGG: C10773"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 2.22,
        "deltagerr": 2.21,
        "formula": "C10H20NO",
        "id": "cpd07659",
        "inchikey": "HDVAWXXJVMJBAR-VHSXEESVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Lupinine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.42",
        "pkb": "1:6:9.88;1:12:-2.61",
        "smiles": "OC[C@@H]1CCC[NH+]2CCCC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Matrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Matrine",
            "KEGG: C10774"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O",
        "id": "cpd07660",
        "inchikey": "ZSBXGIUJOOQZMP-JLNYLFASSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Matrine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:9.75;1:18:-0.57",
        "smiles": "O=C1CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Multiflorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Multiflorine",
            "KEGG: C10775"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23N2O",
        "id": "cpd07661",
        "inchikey": "HQSKZPOVBDNEGN-MYZSUADSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Multiflorine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.42",
        "pkb": "1:6:-1.72;1:13:9.78",
        "smiles": "O=C1C=CN2C[C@@H]3C[C@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nuttalline",
        "abstract_compound": null,
        "aliases": [
            "Name: Nuttalline",
            "KEGG: C10776"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O2",
        "id": "cpd07662",
        "inchikey": "GIQKWLHFWBBSSV-IKOXMDCHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Nuttalline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.99",
        "pkb": "1:12:-0.84;1:13:9.53;1:19:-2.81",
        "smiles": "O=C1C[C@@H](O)C[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Ormosanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Ormosanine",
            "KEGG: C10777"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N3",
        "id": "cpd07663",
        "inchikey": "YUKCLPPRYNXRAF-RFVXBFLTSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "(-)-Ormosanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:6.38;1:14:10.46;1:23:8.42",
        "smiles": "C1CC[C@H]([C@]23C[C@@H](C[C@@H]4CCC[NH2+][C@H]42)[C@H]2CCCCN2C3)[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Panamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Panamine",
            "KEGG: C10778"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34N3",
        "id": "cpd07664",
        "inchikey": "MRLGBUWOAFGOBH-AKIVOZEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Panamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:9.86;1:18:4.40;1:19:6.42",
        "smiles": "C1C[C@H]2N[C@@H](C1)[C@]13C[C@@H](C[C@@H]4CCCN2[C@H]41)[C@H]1CCCC[NH+]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piptanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Piptanthine",
            "KEGG: C10779"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N3",
        "id": "cpd07665",
        "inchikey": "YUKCLPPRYNXRAF-XUFBONQXSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Piptanthine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:6.38;1:14:10.46;1:23:8.42",
        "smiles": "C1CC[C@@H]([C@@]23C[C@H](C[C@H]4CCC[NH2+][C@@H]42)[C@H]2CCCCN2C3)[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Retamine",
            "KEGG: C10780"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28N2O",
        "id": "cpd07666",
        "inchikey": "JMXNBIDTNISOTA-AICCOOGYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Retamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.58",
        "pkb": "1:6:7.44;1:12:9.94;1:18:-2.98",
        "smiles": "O[C@H]1CCC[NH+]2C[C@@H]3C[C@H](C[NH+]4CCCC[C@@H]34)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhombifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2- a][1,4]diazocin-8-one; (1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one; Rhombifoline",
            "KEGG: C10781"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N2O",
        "id": "cpd07667",
        "inchikey": "ZVTFRRVBMAUIQW-STQMWFEESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Rhombifoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:9.30;1:14:-2.00",
        "smiles": "C=CCC[NH+]1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sophoramine",
            "KEGG: C10782"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N2O",
        "id": "cpd07668",
        "inchikey": "MMCQRJPAMIHLQX-ZOWXZIJZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Sophoramine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:9.20;1:18:-2.01",
        "smiles": "O=c1cccc2n1C[C@@H]1CCC[NH+]3CCC[C@H]2[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sparteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Sparteine; Sparteine",
            "KEGG: C10783"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28N2",
        "id": "cpd07669",
        "inchikey": "SLRCCWJSBJZJBV-ZQDZILKHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Sparteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:9.16;1:12:7.24",
        "smiles": "C1CC[NH+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@H]34)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabidiolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxy-3-[(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate; 3-p-mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid; CBDA; Cannabidiolate; Cannabidiolic acid; cannabidiolate; cannabidiolic acid",
            "KEGG: C10784",
            "MetaCyc: CPD-7170",
            "PlantCyc: CPD-7170"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 180.04,
        "deltagerr": 2.57,
        "formula": "C22H29O4",
        "id": "cpd07670",
        "inchikey": "WVOLTBSCXRRQFR-DLBZAZTESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Cannabidiolic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.67;1:13:13.00;1:26:2.91",
        "pkb": "1:11:-5.83;1:13:-6.06",
        "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15:1)-Cardanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (15:1)-Cardanol; 3-[(Z)-8-Pentadecenyl]phenol",
            "KEGG: C10785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 353.07,
        "deltagerr": 1.52,
        "formula": "C21H34O",
        "id": "cpd07671",
        "inchikey": "YLKVIMNNMLKUGJ-FPLPWBNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "(15:1)-Cardanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:10.11",
        "pkb": "1:22:-5.48",
        "smiles": "CCCCCC/C=C\\CCCCCCCc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Templetine",
        "abstract_compound": null,
        "aliases": [
            "Name: Templetine",
            "KEGG: C10786"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N3",
        "id": "cpd07672",
        "inchikey": "YUKCLPPRYNXRAF-FGSPNWDHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Templetine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:6.38;1:14:10.46;1:23:8.42",
        "smiles": "C1CC[C@@H]([C@@]23C[C@H](C[C@H]4CCC[NH2+][C@H]42)[C@H]2CCCCN2C3)[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dimethoxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-di-O-methylpyrogallol; 1,3-dimethoxy-2-hydroxybenzene; 1,3-dimethyl pyrogallate; 2,6-Dimethoxyphenol; 2,6-dimethoxyphenol; 2-hydroxy-1,3-dimethoxybenzene; DMP; Pyrogallol 1,3-dimethyl ether; pyrogallol 1,3-dimethyl ether",
            "KEGG: C10787",
            "MetaCyc: CPD-12797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.68,
        "deltagerr": 1.84,
        "formula": "C8H10O3",
        "id": "cpd07673",
        "inchikey": "KLIDCXVFHGNTTM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2,6-Dimethoxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.37",
        "pkb": "1:7:-4.60;1:8:-5.42;1:9:-5.23",
        "smiles": "COc1cccc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ellagic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Ellagic acid; ellagate; ellagic acid",
            "KEGG: C10788",
            "MetaCyc: CPD-17769"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H4O8",
        "id": "cpd07674",
        "inchikey": "AFSDNFLWKVMVRB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Ellagic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.78;1:20:5.54;1:21:12.40;1:22:6.22",
        "pkb": "1:17:-6.77;1:18:-7.38;1:19:-4.80;1:20:-8.81;1:21:-4.80;1:22:-8.81",
        "smiles": "O=c1oc2c(O)c([O-])cc3c(=O)oc4c(O)c([O-])cc1c4c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermospine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Thermopsine; Thermospine",
            "KEGG: C10789"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N2O",
        "id": "cpd07675",
        "inchikey": "FQEQMASDZFXSJI-XQQFMLRXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Thermospine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:9.20;1:18:-2.00",
        "smiles": "O=c1cccc2n1C[C@H]1C[C@H]2C[NH+]2CCCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tinctorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tinctorine",
            "KEGG: C10790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N2O",
        "id": "cpd07676",
        "inchikey": "VUJISNFQYSHCGH-YNEHKIRRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Tinctorine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:9.31;1:14:-2.00",
        "smiles": "C=CC[C@@H]1[C@@H]2C[C@@H](C[NH+]1C)c1cccc(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tsukushinamine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Tsukushinamine A",
            "KEGG: C10791"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N2O",
        "id": "cpd07677",
        "inchikey": "DEDKBUWNGGQJMQ-QPEZOEKYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Tsukushinamine A",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:10.48;1:14:-0.70",
        "smiles": "C=CCC1[N@H+]2C[C@@H]3C[C@H](C2)[C@]12C=CCC(=O)N2C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentisyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dihydroxybenzyl alcohol; 2,5-dihydroxybenzyl alcohol; 2-(hydroxymethyl)-1,4-benzenediol; 2-(hydroxymethyl)benzene-1,4-diol; Gentisyl alcohol; gentisyl alcohol",
            "KEGG: C10792",
            "MetaCyc: CPD-16721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.82,
        "deltagerr": 1.02,
        "formula": "C7H8O3",
        "id": "cpd07678",
        "inchikey": "PUZSUVGRVHEUQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "Gentisyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.72;1:9:15.25;1:10:11.75",
        "pkb": "1:7:-5.90;1:9:-2.96;1:10:-5.18",
        "smiles": "OCc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranylhy droquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Geranylhy droquinone; Geranylhydroquinone; geranylhydroquinone",
            "KEGG: C10793",
            "MetaCyc: CPD-9319",
            "PlantCyc: CPD-9319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 196.1,
        "deltagerr": 1.61,
        "formula": "C16H22O2",
        "id": "cpd07679",
        "inchikey": "ZSCRTFONTNMQBL-NTUHNPAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Geranylhy droquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.53;1:16:11.42",
        "pkb": "1:15:-5.94;1:16:-5.89",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginkgoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginkgoic acid; Ginkgolic acid; ginkgolic acid",
            "KEGG: C10794",
            "PlantCyc: CPDQT-510"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 263.48,
        "deltagerr": 1.49,
        "formula": "C22H33O3",
        "id": "cpd07680",
        "inchikey": "YXHVCZZLWZYHSA-FPLPWBNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Ginkgoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.36;1:25:2.64",
        "pkb": "1:21:-6.29",
        "smiles": "CCCCCC/C=C\\CCCCCCCc1cccc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buxamine E",
        "abstract_compound": null,
        "aliases": [
            "Name: Buxamine E",
            "KEGG: C10795"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 70.81,
        "deltagerr": 6.94,
        "formula": "C26H46N2",
        "id": "cpd07681",
        "inchikey": "UVGUDMTZIJXYDY-XSWJKVCQSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Buxamine E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:10.08;1:28:10.69",
        "smiles": "C[C@H]([NH3+])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H]([NH+](C)C)C4(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Chaconine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Chaconine; alpha-chaconine",
            "KEGG: C10796",
            "MetaCyc: CPD-9214",
            "PlantCyc: CPD-9214"
        ],
        "charge": 1,
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        "abbreviation": "Cyclovirobuxine C",
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        "abbreviation": "5-(Heptadec-12-enyl)resorcinol",
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        "abbreviation": "2-Hydroxymethylbenzoic acid",
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        "abbreviation": "Kashmirine",
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            "KEGG: C10809"
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        "abbreviation": "Piperonal",
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        "abbreviation": "Protoveratrine A",
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        "mass": 493.0,
        "name": "Zygadenine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.61;1:21:15.17;1:25:12.76;1:33:10.92;1:34:14.06;1:35:14.49",
        "pkb": "1:6:-4.41;1:13:-3.55;1:21:-3.34;1:23:7.97;1:25:-3.19;1:33:-4.58;1:34:-3.57;1:35:-3.66",
        "smiles": "C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesamol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sesamol",
            "KEGG: C10832"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.12,
        "deltagerr": 1.52,
        "formula": "C7H6O3",
        "id": "cpd07718",
        "inchikey": "LUSZGTFNYDARNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Sesamol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.79",
        "pkb": "1:2:-4.74;1:5:-5.62;1:10:-5.66",
        "smiles": "Oc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Syringic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3,5-dimethoxybenzoate; 4-hydroxy-3,5-dimethoxy-Benzoic acid; Gallic acid 3,5-dimethyl ether; Syringate; Syringic acid; syringate; syringic acid",
            "KEGG: C10833",
            "MetaCyc: CPD-8486"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.27,
        "deltagerr": 1.84,
        "formula": "C9H9O5",
        "id": "cpd07719",
        "inchikey": "JMSVCTWVEWCHDZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Syringic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.55;1:11:3.93",
        "pkb": "1:7:-5.53;1:8:-4.61;1:9:-5.24",
        "smiles": "COc1cc(C(=O)[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Theogallin",
        "abstract_compound": null,
        "aliases": [
            "Name: Theogallin",
            "KEGG: C10834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -235.52,
        "deltagerr": 2.65,
        "formula": "C14H15O10",
        "id": "cpd07720",
        "inchikey": "LDPLFHGGZNSKDS-FTBFGRRBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Theogallin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.08;1:18:12.97;1:19:14.07;1:20:11.28;1:21:13.56;1:22:8.11;1:24:2.72",
        "pkb": "1:4:-6.92;1:10:-3.23;1:18:-3.59;1:19:-4.02;1:20:-5.55;1:21:-6.71;1:22:-5.55",
        "smiles": "O=C(O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichocarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichocarpin",
            "KEGG: C10835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.74,
        "deltagerr": 1.54,
        "formula": "C20H22O9",
        "id": "cpd07721",
        "inchikey": "QJWRHLSORLOREK-BFMVXSJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Trichocarpin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:9.53;1:26:14.42;1:27:13.20;1:28:12.20;1:29:15.03",
        "pkb": "1:18:-4.31;1:19:-5.39;1:20:-5.45;1:24:-7.06;1:26:-3.68;1:27:-3.65;1:28:-3.95;1:29:-2.98",
        "smiles": "O=C(OCc1ccccc1)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,3'-Tri-O-methylellagic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3'-Tri-O-methylellagic acid",
            "KEGG: C10836"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H11O8",
        "id": "cpd07722",
        "inchikey": "LXEQIOGTMDLLEC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3,4,3'-Tri-O-methylellagic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:6.18",
        "pkb": "1:17:-5.00;1:19:-7.62;1:20:-7.46;1:21:-6.87;1:22:-4.49;1:24:-5.52",
        "smiles": "COc1cc2c(=O)oc3c(OC)c([O-])cc4c(=O)oc(c1OC)c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Turgorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Turgorin",
            "KEGG: C10837"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -444.47,
        "deltagerr": 2.18,
        "formula": "C13H14O13S",
        "id": "cpd07723",
        "inchikey": "PCNPDUJUHNLVNS-YANYRWCTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Turgorin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.62;1:9:10.97;1:11:3.88;1:17:-2.38;1:25:13.21;1:26:14.74;1:27:12.23",
        "pkb": "1:8:-4.87;1:9:-4.87;1:23:-4.40;1:25:-3.65;1:26:-3.68;1:27:-3.95",
        "smiles": "O=C([O-])c1cc(O)c(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Turricolol E",
        "abstract_compound": null,
        "aliases": [
            "Name: Turricolol E",
            "KEGG: C10838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 263.03,
        "deltagerr": 2.02,
        "formula": "C21H30O3",
        "id": "cpd07724",
        "inchikey": "SNVNUOWZKGGIRP-ASKQTUSVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Turricolol E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.53;1:23:11.42;1:24:16.95",
        "pkb": "1:22:-5.94;1:23:-5.89;1:24:-1.95",
        "smiles": "CC(C)=CCC/C(=C/CC/C(C)=C/Cc1cc(O)ccc1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urushiol III",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(8,11-Pentadecadienyl)-1,2-benzenediol; 3-(8,11-pentadecadienyl)-1,2-benzenediol; Urushiol III; monomeric urushiol; urushiol III",
            "KEGG: C10839",
            "MetaCyc: CPD-9593",
            "PlantCyc: CPD-9593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 302.84,
        "deltagerr": 1.76,
        "formula": "C21H32O2",
        "id": "cpd07725",
        "inchikey": "RMTXUPIIESNLPW-AOSYACOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Urushiol III",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.55;1:8:12.98",
        "pkb": "1:7:-6.29;1:8:-6.28",
        "smiles": "CCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinniol",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinniol",
            "KEGG: C10840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.89,
        "deltagerr": 2.1,
        "formula": "C15H22O4",
        "id": "cpd07726",
        "inchikey": "DUMQPTRUYCCSEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Zinniol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.44;1:12:15.12",
        "pkb": "1:8:-2.94;1:9:-4.56;1:12:-2.88;1:14:-5.19",
        "smiles": "COc1c(C)c(OCC=C(C)C)cc(CO)c1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anatoxin a",
        "abstract_compound": null,
        "aliases": [
            "Name: Anatoxin a; Ethanone, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)-, (1R)-",
            "KEGG: C10841"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16NO",
        "id": "cpd07727",
        "inchikey": "SGNXVBOIDPPRJJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Anatoxin a",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.12",
        "pkb": "1:9:10.21;1:12:-6.01",
        "smiles": "CC(=O)C1=CCCC2CCC1[NH2+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anisodamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxyhyoscyamine; Anisodamine",
            "KEGG: C10842"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO4",
        "id": "cpd07728",
        "inchikey": "WTQYWNWRJNXDEG-BAQAQHDRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Anisodamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.24;1:21:14.44",
        "pkb": "1:4:-7.25;1:9:-2.74;1:18:8.84;1:21:-3.00",
        "smiles": "C[NH+]1C2CC(O)C1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apoatropine",
        "abstract_compound": null,
        "aliases": [
            "Name: Apoatropine",
            "KEGG: C10843"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO2",
        "id": "cpd07729",
        "inchikey": "WPUIZWXOSDVQJU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Apoatropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-6.98;1:17:9.42",
        "smiles": "C=C(C(=O)OC1CC2CCC(C1)[NH+]2C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apohyoscine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester); Apohyoscine",
            "KEGG: C10844"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO3",
        "id": "cpd07730",
        "inchikey": "JJNVDCBKBUSUII-UJIFDXPISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Apohyoscine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:6.99;1:12:-6.97;1:20:-8.93",
        "smiles": "C=C(C(=O)O[C@H]1CC2[C@@H]3O[C@@H]3C(C1)[NH+]2C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Belladonnine",
        "abstract_compound": null,
        "aliases": [
            "Name: Belladonnine",
            "KEGG: C10845"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H44N2O4",
        "id": "cpd07731",
        "inchikey": "GERIGMSHTUAXSI-KZYONXTKSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "Belladonnine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:9.08;1:21:9.69;1:37:-6.96;1:40:-7.57",
        "smiles": "C[NH+]1C2CCC1CC(OC(=O)[C@H]1CC[C@](C(=O)OC3CC4CCC(C3)[NH+]4C)(c3ccccc3)c3ccccc31)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bellendine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bellendine",
            "KEGG: C10846"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16NO2",
        "id": "cpd07732",
        "inchikey": "ODQUOOUDMCGJCX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Bellendine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:8.23;1:10:-6.17;1:14:-8.86",
        "smiles": "Cc1coc2c(c1=O)C1CCC(C2)[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoylecgonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoylecgonine; benzoylecgonine",
            "KEGG: C10847",
            "MetaCyc: CPD-14389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19NO4",
        "id": "cpd07733",
        "inchikey": "GVGYEFKIHJTNQZ-RFQIPJPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Benzoylecgonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:3.15",
        "pkb": "1:4:-7.01;1:15:9.54",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropacocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoyltropein; Benzoyltropine; Tropacocaine",
            "KEGG: C10848; C11381"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20NO2",
        "id": "cpd07734",
        "inchikey": "XQJMXPAEFMWDOZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Tropacocaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:9.35;1:13:-7.00",
        "smiles": "C[NH+]1C2CCC1CC(OC(=O)c1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brugine",
        "abstract_compound": null,
        "aliases": [
            "Name: Brugine",
            "KEGG: C10849"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20NO2S2",
        "id": "cpd07735",
        "inchikey": "BOJOZZSCQUTEBY-QUBJWBRDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Brugine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-7.30;1:14:9.39",
        "smiles": "C[NH+]1C2CCC1CC(OC(=O)[C@@H]1CCSS1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calystegin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: Calystegin A3; Calystegine A3; calystegine A3",
            "KEGG: C10850",
            "MetaCyc: CPD-8001",
            "PlantCyc: CPD-8001",
            "RiceCyc: CPD-8001",
            "SorghumCyc: CPD-8001"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14NO3",
        "id": "cpd07736",
        "inchikey": "XOCBOVUINUHZJA-BWZSGCSDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Calystegin A3",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.07;1:10:13.60;1:11:12.23",
        "pkb": "1:1:-3.23;1:7:9.14;1:10:-3.79;1:11:-3.93",
        "smiles": "OC1[C@H](O)CC2CCC1(O)[NH2+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calystegin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Calystegin B2; Calystegine B2",
            "KEGG: C10851"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14NO4",
        "id": "cpd07737",
        "inchikey": "FXFBVZOJVHCEDO-ZFBNUFBCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Calystegin B2",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.07;1:10:13.08;1:11:12.13;1:12:14.01",
        "pkb": "1:1:-3.65;1:7:8.57;1:10:-3.83;1:11:-3.93;1:12:-3.44",
        "smiles": "OC1[C@H](O)[C@@H](O)C2CCC1(O)[NH2+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamoylcocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamoylcocaine",
            "KEGG: C10852"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO4",
        "id": "cpd07738",
        "inchikey": "MQIXMJWNEKUAOZ-OSINBPNZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Cinnamoylcocaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-6.77;1:15:8.90;1:21:-7.62",
        "smiles": "COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)/C=C/c1ccccc1)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cochlearine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cochlearine",
            "KEGG: C10853"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20NO3",
        "id": "cpd07739",
        "inchikey": "OJADCNKLFKWRHJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Cochlearine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.91",
        "pkb": "1:9:-7.01;1:15:9.57;1:19:-5.51",
        "smiles": "C[NH+]1C2CCC1CC(OC(=O)c1cccc(O)c1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Convolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Convolamine",
            "KEGG: C10854"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO4",
        "id": "cpd07740",
        "inchikey": "AEFPCFUCFQBXDQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Convolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-7.04;1:15:9.36;1:19:-5.35;1:21:-4.63",
        "smiles": "COc1ccc(C(=O)OC2CC3CCC(C2)[NH+]3C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Convoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Convoline",
            "KEGG: C10855"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO5",
        "id": "cpd07741",
        "inchikey": "QKXIPWXFQDIWOM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Convoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.08",
        "pkb": "1:9:-7.01;1:15:6.88;1:18:-2.77;1:19:-5.33;1:20:-4.61",
        "smiles": "COc1ccc(C(=O)OC2CC3CCC(C2)[NH+]3O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Convolvine",
        "abstract_compound": null,
        "aliases": [
            "Name: Convolvine",
            "KEGG: C10856"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO4",
        "id": "cpd07742",
        "inchikey": "HDLNHIIKSUHARQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Convolvine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-7.04;1:15:11.02;1:18:-5.33;1:19:-4.61",
        "smiles": "COc1ccc(C(=O)OC2CC3CCC(C2)[NH2+]3)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Darlingine",
        "abstract_compound": null,
        "aliases": [
            "Name: Darlingine",
            "KEGG: C10857"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H18NO2",
        "id": "cpd07743",
        "inchikey": "WBTZDCUVPGAROE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Darlingine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:8.11;1:10:-6.19;1:14:-8.87",
        "smiles": "Cc1oc2c(c(=O)c1C)C1CCC(C2)[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ecgonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ecgonine",
            "AlgaGEM: S_Ecgonine_c",
            "BiGG: ecgon",
            "KEGG: C10858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15NO3",
        "id": "cpd07744",
        "inchikey": "PHMBVCPLDPDESM-RLXKETGRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Ecgonine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.87;1:12:3.48",
        "pkb": "1:4:9.69;1:10:-2.98",
        "smiles": "C[NH+]1C2CCC1[C@@H](C(=O)[O-])[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Knightinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Knightinol",
            "KEGG: C10859"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO3",
        "id": "cpd07745",
        "inchikey": "RNAIYSUVIULACI-ZPSGRKDYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Knightinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.09",
        "pkb": "1:10:9.17;1:18:-3.19;1:21:-7.09",
        "smiles": "CC(=O)O[C@@H]1CC2CCC([C@@H]1C(O)c1ccccc1)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Littorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Littorine; littorine",
            "KEGG: C10860",
            "MetaCyc: CPD-7996",
            "PlantCyc: CPD-7996"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO3",
        "id": "cpd07746",
        "inchikey": "FNRXUEYLFZLOEZ-FXUDXRNXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Littorine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.61",
        "pkb": "1:6:-7.49;1:11:9.39;1:15:-3.84",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](O)Cc1ccccc1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meteloidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Meteloidine",
            "KEGG: C10861"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22NO4",
        "id": "cpd07747",
        "inchikey": "YZFJTFVPCWEPND-JHOCIBHQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Meteloidine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.26;1:17:14.68",
        "pkb": "1:6:-6.89;1:11:8.34;1:16:-3.43;1:17:-3.43",
        "smiles": "C/C=C(\\C)C(=O)OC1CC2[C@H](O)[C@H](O)C(C1)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norhyoscyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Norhyoscyamine",
            "KEGG: C10862"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
        "id": "cpd07748",
        "inchikey": "ATKYNAZQGVYHIB-MLGYPOCJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Norhyoscyamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.15",
        "pkb": "1:4:-7.26;1:9:-2.74;1:18:11.02",
        "smiles": "O=C(OC1CC2CCC(C1)[NH2+]2)[C@H](CO)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phyllalbine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phyllalbine",
            "KEGG: C10863"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO4",
        "id": "cpd07749",
        "inchikey": "OZKTVDIYALBSMA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Phyllalbine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.81",
        "pkb": "1:9:-7.01;1:15:9.54;1:19:-5.20;1:20:-4.92",
        "smiles": "COc1cc(C(=O)OC2CC3CCC(C2)[NH+]3C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Physoperuvine",
        "abstract_compound": null,
        "aliases": [
            "Name: Physoperuvine",
            "KEGG: C10864"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO",
        "id": "cpd07750",
        "inchikey": "BKWVNPXVPQOROM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Physoperuvine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.21",
        "pkb": "1:6:9.01;1:10:-3.58",
        "smiles": "C[NH+]1C2CCCC1(O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudopelletierine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudopelletierine",
            "KEGG: C10865"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16NO",
        "id": "cpd07751",
        "inchikey": "RHWSKVCZXBAWLZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Pseudopelletierine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.88",
        "pkb": "1:1:8.70;1:11:-8.68",
        "smiles": "C[NH+]1C2CCCC1CC(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scopoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Scopoline",
            "KEGG: C10866"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO2",
        "id": "cpd07752",
        "inchikey": "MEGPURSNXMUDAE-IKTQEEBSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "Scopoline",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.55",
        "pkb": "1:6:8.34;1:10:-3.43;1:11:-7.13",
        "smiles": "C[NH+]1C2CC3CC1[C@H](O)C2O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strobamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohepta(6)pyran-5,8-imin-4(5H)-one, 2,3,6,7,8,9-hexahydro-10-methyl-2-phenyl-,(2alpha,5beta,8beta)-(+)-; Strobamine",
            "KEGG: C10867"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO2",
        "id": "cpd07753",
        "inchikey": "SMCUGCCLJBVSAQ-PIMMBPRGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Strobamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.02",
        "pkb": "1:4:7.89;1:10:-6.19;1:14:-8.35",
        "smiles": "C[NH+]1C2CCC1C1=C(C2)O[C@H](c2ccccc2)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tigloidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tigloidine",
            "KEGG: C10868"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22NO2",
        "id": "cpd07754",
        "inchikey": "UVHGSMZRSVGWDJ-RUDMXATFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Tigloidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-6.88;1:13:9.42",
        "smiles": "C/C=C(\\C)C(=O)OC1CC2CCC(C1)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valeroidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Valeroidine",
            "KEGG: C10869"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24NO3",
        "id": "cpd07755",
        "inchikey": "APLLVFVOTXZBFO-XHUCQOSOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Valeroidine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.54",
        "pkb": "1:7:-7.13;1:12:8.84;1:16:-3.00",
        "smiles": "CC(C)CC(=O)OC1CC2C[C@@H](O)C(C1)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phyllanthostatin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Phyllanthostatin A",
            "KEGG: C10870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.23,
        "deltagerr": 3.21,
        "formula": "C29H30O13",
        "id": "cpd07756",
        "inchikey": "KQSAUOPDQAYSSQ-GPXXLQEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "Phyllanthostatin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.20;1:9:13.19;1:10:14.42;1:12:15.03",
        "pkb": "1:3:-4.13;1:8:-3.96;1:9:-3.68;1:10:-3.65;1:12:-2.98;1:29:-5.54;1:32:-4.63;1:33:-5.06",
        "smiles": "COc1cc2cc(COC(C)=O)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc4c(c3)OCO4)c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picropodophyllin",
        "abstract_compound": null,
        "aliases": [
            "Name: Picropodophyllin",
            "KEGG: C10871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.41,
        "deltagerr": 4.02,
        "formula": "C22H22O8",
        "id": "cpd07757",
        "inchikey": "YJGVMLPVUAXIQN-BCVBHCCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Picropodophyllin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.02",
        "pkb": "1:20:-5.89;1:22:-5.07;1:23:-7.12;1:24:-3.23;1:25:-5.44;1:26:-4.71;1:27:-4.27",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@H]32)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinoresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Pinoresinol; (-)-pinoresinol; Pinoresinol",
            "AraCyc: CPD-8906",
            "CornCyc: CPD-8906",
            "KEGG: C10872; C20455",
            "MetaCyc: CPD-8906",
            "PlantCyc: CPD-8906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.38,
        "deltagerr": 3.34,
        "formula": "C20H22O6",
        "id": "cpd07758",
        "inchikey": "HGXBRUKMWQGOIE-NSMLZSOPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Pinoresinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:9.61;1:24:10.21",
        "pkb": "1:4:-3.80;1:7:-4.30;1:15:-5.10;1:16:-4.78;1:24:-5.10;1:25:-5.27",
        "smiles": "COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plicatic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Plicatic acid",
            "KEGG: C10873"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.7,
        "deltagerr": 3.48,
        "formula": "C20H21O10",
        "id": "cpd07759",
        "inchikey": "PGFBYAIGHPJFFJ-PWIZWCRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Plicatic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:3.02;1:21:9.31;1:22:13.05;1:25:9.99;1:28:12.24;1:29:13.78;1:30:15.29",
        "pkb": "1:21:-6.06;1:22:-5.42;1:24:-4.89;1:25:-5.11;1:28:-4.58;1:29:-3.87;1:30:-3.13",
        "smiles": "COc1cc2c(cc1O)[C@H](c1cc(O)c(O)c(OC)c1)[C@@](O)(C(=O)[O-])[C@](O)(CO)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Podophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Condylox; Podophyllotoxin; Wartec; podophyllotoxin",
            "KEGG: C10874",
            "MetaCyc: CPD-8959",
            "PlantCyc: CPD-8959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.41,
        "deltagerr": 4.02,
        "formula": "C22H22O8",
        "id": "cpd07760",
        "inchikey": "YJGVMLPVUAXIQN-XVVDYKMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Podophyllotoxin",
        "notes": [
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        ],
        "pka": "1:30:14.02",
        "pkb": "1:20:-5.89;1:22:-5.07;1:23:-5.44;1:24:-4.71;1:25:-4.27;1:29:-7.12;1:30:-3.23",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Podophyllotoxone",
        "abstract_compound": null,
        "aliases": [
            "Name: Podophyllotoxone",
            "KEGG: C10875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.4,
        "deltagerr": 4.02,
        "formula": "C22H20O8",
        "id": "cpd07761",
        "inchikey": "ISCQYPPCSYRZOT-BKTGTZMESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Podophyllotoxone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.67",
        "pkb": "1:14:-5.07;1:16:-5.89;1:23:-7.77;1:24:-7.01;1:25:-4.27;1:26:-4.72;1:27:-5.44",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Podorhizol beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Podorhizol beta-D-glucoside",
            "KEGG: C10876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.71,
        "deltagerr": 3.25,
        "formula": "C28H34O13",
        "id": "cpd07762",
        "inchikey": "IETDTZKBVWFSKR-XYEVPOBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 578.0,
        "name": "Podorhizol beta-D-glucoside",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:37:15.03;1:38:14.42;1:39:13.20;1:40:12.21",
        "pkb": "1:24:-5.42;1:26:-4.96;1:27:-4.54;1:35:-3.98;1:37:-2.98;1:38:-3.65;1:39:-3.68;1:40:-3.95",
        "smiles": "COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostalidin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostalidin A",
            "KEGG: C10877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.57,
        "deltagerr": 4.61,
        "formula": "C21H14O8",
        "id": "cpd07763",
        "inchikey": "SPDGJRPFXFRCMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Prostalidin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.40;1:29:9.30",
        "pkb": "1:14:-5.55;1:16:-5.16;1:23:-6.00;1:25:-4.79;1:26:-6.98;1:27:-4.33;1:29:-5.77",
        "smiles": "COc1c2c(cc3c(-c4cc5c(cc4O)OCO5)c4c(cc13)C(=O)OC4)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Randainol",
        "abstract_compound": null,
        "aliases": [
            "Name: Randainol",
            "KEGG: C10878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.63,
        "deltagerr": 1.7,
        "formula": "C18H18O3",
        "id": "cpd07764",
        "inchikey": "OUJJWPMPNAGHRR-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Randainol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.70;1:17:13.26;1:21:15.63",
        "pkb": "1:7:-6.08;1:17:-6.07;1:21:-2.53",
        "smiles": "C=CCc1ccc(O)c(-c2cc(/C=C/CO)ccc2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saucernetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Saucernetin",
            "KEGG: C10879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.72,
        "deltagerr": 3.63,
        "formula": "C22H28O5",
        "id": "cpd07765",
        "inchikey": "JLJAVUZBHSLLJL-HCIHMXRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Saucernetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-3.96;1:18:-4.45;1:19:-4.82;1:20:-5.64;1:21:-5.19",
        "smiles": "COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Savinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Savinin",
            "KEGG: C10880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.85,
        "deltagerr": 2.64,
        "formula": "C20H16O6",
        "id": "cpd07766",
        "inchikey": "CMJGAYUQSLJSCR-ULIPXBITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Savinin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.94;1:9:-5.89;1:16:-5.41;1:18:-4.44;1:25:-6.95",
        "smiles": "O=C1OC[C@H](Cc2ccc3c(c2)OCO3)/C1=C\\c1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schisantherin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Gomisin C; Schisantherin A",
            "KEGG: C10881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.5,
        "deltagerr": 5.26,
        "formula": "C30H32O9",
        "id": "cpd07767",
        "inchikey": "UFCGDBKFOKKVAC-DSASHONVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "Schisantherin A",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:25:13.67",
        "pkb": "1:2:-6.97;1:15:-4.62;1:19:-4.94;1:25:-3.38;1:31:-5.57;1:33:-6.00;1:35:-5.24;1:36:-4.20",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesamin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sesamin; sesamin",
            "KEGG: C10882",
            "MetaCyc: CPD-13753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.44,
        "deltagerr": 6.32,
        "formula": "C20H18O6",
        "id": "cpd07768",
        "inchikey": "PEYUIKBAABKQKQ-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Sesamin",
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        ],
        "pka": "",
        "pkb": "1:7:-4.65;1:9:-5.03;1:11:-3.78;1:16:-4.25;1:24:-5.94;1:26:-5.45",
        "smiles": "c1cc2c(cc1[C@H]1OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesamolinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sesamolinol",
            "KEGG: C10883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.61,
        "deltagerr": 4.54,
        "formula": "C20H20O7",
        "id": "cpd07769",
        "inchikey": "OJVGWDJIYBTWDS-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Sesamolinol",
        "notes": [
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            "EQ"
        ],
        "pka": "1:7:10.28",
        "pkb": "1:7:-5.04;1:8:-4.67;1:9:-5.02;1:11:-4.28;1:16:-3.81;1:24:-5.87;1:26:-5.40",
        "smiles": "COc1cc(O[C@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesartemin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sesartemin",
            "KEGG: C10884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.42,
        "deltagerr": 4.94,
        "formula": "C23H26O8",
        "id": "cpd07770",
        "inchikey": "DHWUVPPRBIJJKS-VUEDXXQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Sesartemin",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:7:-6.04;1:9:-5.27;1:10:-4.73;1:13:-3.71;1:18:-4.13;1:26:-4.45;1:27:-4.99;1:28:-5.59",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c5c(c4)OCO5)OC[C@H]23)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Simplexoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Simplexoside",
            "KEGG: C10885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -277.89,
        "deltagerr": 5.51,
        "formula": "C26H30O11",
        "id": "cpd07771",
        "inchikey": "USVLFVSHBLNSOC-WMYFGKAISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Simplexoside",
        "notes": [
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        ],
        "pka": "1:7:13.20;1:8:14.42;1:9:12.20;1:37:15.03",
        "pkb": "1:4:-4.60;1:7:-3.65;1:8:-3.68;1:9:-3.95;1:19:-4.20;1:24:-3.73;1:35:-5.13;1:37:-2.98",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steganacin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Steganacin; Steganacin",
            "KEGG: C10886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -207.86,
        "deltagerr": 4.81,
        "formula": "C24H24O9",
        "id": "cpd07772",
        "inchikey": "XJTXBUKLGQCZHC-XFQAVAEZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "Steganacin",
        "notes": [
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        ],
        "pka": "",
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        "smiles": "COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1C2)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Styraxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Styraxin",
            "KEGG: C10887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.99,
        "deltagerr": 3.84,
        "formula": "C20H18O7",
        "id": "cpd07773",
        "inchikey": "ADTULSGZUFJGNI-WSFKTYETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Styraxin",
        "notes": [
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            "EQ"
        ],
        "pka": "1:26:9.91",
        "pkb": "1:8:-4.02;1:15:-7.16;1:22:-5.70;1:24:-5.09;1:25:-4.62;1:26:-5.10",
        "smiles": "COc1cc([C@@H]2OC[C@H]3[C@H](c4ccc5c(c4)OCO5)OC(=O)[C@H]32)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Surinamensin",
        "abstract_compound": null,
        "aliases": [
            "Name: Surinamensin",
            "KEGG: C10888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.32,
        "deltagerr": 4.4,
        "formula": "C22H28O6",
        "id": "cpd07774",
        "inchikey": "LNEPYGTUEWFPKT-BUNWUOFNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Surinamensin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:27:13.38",
        "pkb": "1:9:-5.00;1:16:-4.66;1:20:-4.22;1:21:-5.79;1:22:-5.35;1:27:-3.51",
        "smiles": "C/C=C/c1ccc(O[C@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Syringaresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Syringaresinol; (+)-syringaresinol",
            "KEGG: C10889",
            "MetaCyc: CPD-20971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.04,
        "deltagerr": 3.95,
        "formula": "C22H26O8",
        "id": "cpd07775",
        "inchikey": "KOWMJRJXZMEZLD-HCIHMXRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "(+)-Syringaresinol",
        "notes": [
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            "EQ"
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        "pka": "1:22:9.00;1:27:9.60",
        "pkb": "1:2:-3.74;1:7:-4.54;1:21:-4.19;1:22:-5.43;1:24:-5.16;1:26:-4.84;1:27:-5.43;1:28:-5.57",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acanthoside B",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Syringaresinol O-beta-D-glucoside; Acanthoside B",
            "KEGG: C10890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -325.52,
        "deltagerr": 4.86,
        "formula": "C28H36O13",
        "id": "cpd07776",
        "inchikey": "WEKCEGQSIIQPAQ-IRBNZIFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "Acanthoside B",
        "notes": [
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        "pka": "1:27:9.30;1:34:12.20;1:37:14.42;1:38:13.20;1:39:15.03",
        "pkb": "1:8:-4.25;1:9:-3.76;1:27:-5.43;1:30:-4.74;1:34:-3.95;1:37:-3.68;1:38:-3.65;1:39:-2.98",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trachelogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Trachelogenin; Trachelogenin",
            "KEGG: C10891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.58,
        "deltagerr": 2.94,
        "formula": "C21H24O7",
        "id": "cpd07777",
        "inchikey": "YFVZKLQNMNKWSB-BTYIYWSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Trachelogenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.94;1:23:12.03",
        "pkb": "1:8:-7.45;1:14:-5.10;1:22:-4.93;1:23:-4.11;1:25:-5.46;1:27:-4.42",
        "smiles": "COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Veraguensin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Veraguensin",
            "KEGG: C10892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.72,
        "deltagerr": 3.63,
        "formula": "C22H28O5",
        "id": "cpd07778",
        "inchikey": "JLJAVUZBHSLLJL-GKHNXXNSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "(+)-Veraguensin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-3.96;1:12:-5.19;1:13:-4.45;1:24:-5.64;1:25:-4.82",
        "smiles": "COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wuweizisu C",
        "abstract_compound": null,
        "aliases": [
            "Name: Schizandrin C; Wuweizisu C",
            "KEGG: C10893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.78,
        "deltagerr": 4.94,
        "formula": "C22H24O6",
        "id": "cpd07779",
        "inchikey": "HTBWBWWADZJXID-TXEJJXNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Wuweizisu C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-4.25;1:11:-6.13;1:13:-5.68;1:18:-4.67;1:24:-5.32;1:26:-5.00",
        "smiles": "COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)C[C@@H](C)[C@@H](C)C3)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yangambin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lirioresinol-B dimethyl ether; Yangambin",
            "KEGG: C10894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.74,
        "deltagerr": 4.37,
        "formula": "C24H30O8",
        "id": "cpd07780",
        "inchikey": "HRLFUIXSXUASEX-RZTYQLBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Yangambin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-3.69;1:7:-4.42;1:21:-4.11;1:22:-4.69;1:24:-5.20;1:26:-4.94;1:27:-5.50;1:28:-5.91",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4)OC[C@H]23)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azafenidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azafenidin",
            "KEGG: C10895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.31,
        "deltagerr": 5.85,
        "formula": "C15H13Cl2N3O2",
        "id": "cpd07781",
        "inchikey": "XOEMATDHVZOBSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 337.0,
        "name": "Azafenidin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-5.40;1:19:-4.77",
        "smiles": "C#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benomyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Benlate; Benomyl",
            "KEGG: C10896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.76,
        "deltagerr": 2.29,
        "formula": "C14H18N4O3",
        "id": "cpd07782",
        "inchikey": "RIOXQFHNBCKOKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Benomyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:10.44;1:16:16.82",
        "pkb": "1:7:0.04;1:10:-3.49;1:20:-6.04",
        "smiles": "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mecarzole",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbendazim; Mecarzole",
            "KEGG: C10897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.39,
        "deltagerr": 1.8,
        "formula": "C9H9N3O2",
        "id": "cpd07783",
        "inchikey": "TWFZGCMQGLPBSX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "Mecarzole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.70;1:10:13.95",
        "pkb": "1:7:4.28;1:10:-1.81",
        "smiles": "COC(=O)Nc1nc2ccccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Benzimidazolylguanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Benzimidazolylguanidine",
            "KEGG: C10898"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.0,
        "deltagerr": 2.23,
        "formula": "C8H10N5",
        "id": "cpd07784",
        "inchikey": "JJWCTKUQWXYIIU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "2-Benzimidazolylguanidine",
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            "GC",
            "EQ"
        ],
        "pka": "1:9:11.61;1:12:19.66",
        "pkb": "1:7:3.66;1:12:-5.29;1:13:9.45",
        "smiles": "NC(=[NH2+])Nc1nc2ccccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allophanic acid, methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(Methoxycarbonyl)urea; Allophanic acid methyl ester; Allophanic acid, methyl ester",
            "KEGG: C10899"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.41,
        "deltagerr": 1.04,
        "formula": "C3H6N2O3",
        "id": "cpd07785",
        "inchikey": "ICYIIEFSHYSYRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Allophanic acid, methyl ester",
        "notes": [
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            "EQ"
        ],
        "pka": "1:1:19.35;1:3:10.62",
        "pkb": "1:7:-9.60",
        "smiles": "COC(=O)NC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl oxalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl oxalate",
            "KEGG: C10900"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 0.88,
        "formula": "C4H6O4",
        "id": "cpd07786",
        "inchikey": "LOMVENUNSWAXEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Methyl oxalate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.98",
        "smiles": "COC(=O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminobenzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminobenzimidazole",
            "KEGG: C10901"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 55.6,
        "deltagerr": 1.88,
        "formula": "C7H8N3",
        "id": "cpd07787",
        "inchikey": "JWYUFVNJZUSCSM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "2-Aminobenzimidazole",
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            "EQ"
        ],
        "pka": "1:9:12.56",
        "pkb": "1:7:8.11;1:10:-5.98",
        "smiles": "Nc1[nH]c2ccccc2[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl 5-hydroxy-2-benzimidazole carbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl 5-hydroxy-2-benzimidazole carbamate",
            "KEGG: C10902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.87,
        "deltagerr": 1.79,
        "formula": "C9H9N3O3",
        "id": "cpd07788",
        "inchikey": "UINGPWWYGSJYAY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Methyl 5-hydroxy-2-benzimidazole carbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.76;1:10:14.15;1:14:9.07",
        "pkb": "1:7:4.78;1:10:-1.77;1:14:-5.55",
        "smiles": "COC(=O)Nc1nc2cc(O)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinmethylin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinmethylin",
            "KEGG: C10903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26O2",
        "id": "cpd07789",
        "inchikey": "QMTNOLKHSWIQBE-FGTMMUONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Cinmethylin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-3.91;1:20:-4.56",
        "smiles": "Cc1ccccc1CO[C@@H]1C[C@@]2(C(C)C)CC[C@]1(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cabucine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cabucine",
            "KEGG: C10904"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -16.77,
        "deltagerr": 3.82,
        "formula": "C22H27N2O4",
        "id": "cpd07790",
        "inchikey": "DTDADHMBRZKXSC-IEGSVRCHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Cabucine",
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            "GC",
            "EQ"
        ],
        "pka": "1:27:16.65",
        "pkb": "1:7:-5.32;1:11:7.21;1:19:-4.72;1:23:-7.36",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cloransulam-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Cloransulam-methyl",
            "KEGG: C10907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13ClFN5O5S",
        "id": "cpd07792",
        "inchikey": "BIKACRYIQSLICJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Cloransulam-methyl",
        "notes": [
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        "pka": "1:20:7.05",
        "pkb": "1:7:-9.98;1:13:-2.39;1:17:-5.86;1:26:-6.98",
        "smiles": "CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluthiacet-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluthiacet-methyl",
            "KEGG: C10908"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.01,
        "formula": "C15H15ClFN3O3S2",
        "id": "cpd07793",
        "inchikey": "ZCNQYNHDVRPZIH-JXAWBTAJSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "Fluthiacet-methyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:0.71;1:25:-7.18",
        "smiles": "COC(=O)CSc1cc(/N=c2\\sc(=O)n3n2CCCC3)c(F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methabenzthiazuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Methabenzthiazuron",
            "KEGG: C10909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.5,
        "deltagerr": 2.24,
        "formula": "C10H11N3OS",
        "id": "cpd07794",
        "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Methabenzthiazuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:15.66",
        "pkb": "1:9:-0.84;1:14:-7.54",
        "smiles": "CNC(=O)N(C)c1nc2ccccc2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylthiobenzothiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylthiobenzothiazole",
            "KEGG: C10910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.02,
        "deltagerr": 1.85,
        "formula": "C8H7NS2",
        "id": "cpd07795",
        "inchikey": "UTBVIMLZIRIFFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "2-Methylthiobenzothiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:1.13",
        "smiles": "CSc1nc2ccccc2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromacil",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromacil",
            "KEGG: C10911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.08,
        "deltagerr": 1.46,
        "formula": "C9H13BrN2O2",
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        "inchikey": "CTSLUCNDVMMDHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Bromacil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:9.95",
        "pkb": "1:7:-5.39",
        "smiles": "CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buprofezin",
        "abstract_compound": null,
        "aliases": [
            "Name: Buprofezin",
            "KEGG: C10912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.15,
        "deltagerr": 4.27,
        "formula": "C16H23N3OS",
        "id": "cpd07797",
        "inchikey": "PRLVTUNWOQKEAI-VKAVYKQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Buprofezin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-0.38",
        "smiles": "CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\\C(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloxydim",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloxydim",
            "KEGG: C10913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.7,
        "deltagerr": 3.92,
        "formula": "C17H27NO3S",
        "id": "cpd07798",
        "inchikey": "GGWHBJGBERXSLL-NBVRZTHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Cycloxydim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:5.50",
        "pkb": "1:13:-6.95;1:18:2.23",
        "smiles": "CCC/C(=[NH+]\\OCC)C1=C([O-])CC(C2CCCSC2)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyprodinil",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyprodinil",
            "KEGG: C10914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.0,
        "deltagerr": 2.51,
        "formula": "C14H15N3",
        "id": "cpd07799",
        "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Cyprodinil",
        "notes": [
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        ],
        "pka": "1:7:13.63",
        "pkb": "1:4:3.10;1:6:-1.85;1:7:-8.70",
        "smiles": "Cc1cc(C2CC2)nc(Nc2ccccc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bispyribac acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Bispyribac; Bispyribac acid",
            "KEGG: C10915"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.33,
        "deltagerr": 5.6,
        "formula": "C19H17N4O8",
        "id": "cpd07800",
        "inchikey": "RYVIXQCRCQLFCM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "Bispyribac acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:2.94",
        "pkb": "1:4:0.33;1:6:-5.97;1:18:-0.27;1:22:-6.57",
        "smiles": "COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dimethylamino-5,6-dimethylpyrimidin-4-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one; 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol",
            "KEGG: C10916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.6,
        "deltagerr": 1.85,
        "formula": "C8H13N3O",
        "id": "cpd07801",
        "inchikey": "MUEHLDAHWSCFAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2-Dimethylamino-5,6-dimethylpyrimidin-4-ol",
        "notes": [
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            "EQ"
        ],
        "pka": "1:4:13.73",
        "pkb": "1:4:-8.95;1:6:5.49",
        "smiles": "Cc1[nH]c(N(C)C)nc(=O)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PTCA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane; PTCA",
            "KEGG: C10917"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 23.0,
        "deltagerr": 3.76,
        "formula": "C5H12NS5",
        "id": "cpd07802",
        "inchikey": "KKJUPNGICOCCDW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "PTCA",
        "notes": [
            "GC",
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        "pka": "",
        "pkb": "1:9:7.92",
        "smiles": "C[NH+](C)C1CSSSSSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indeloxazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Indeloxazine",
            "KEGG: C10918"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 158.58,
        "deltagerr": 2.5,
        "formula": "C14H18NO2",
        "id": "cpd07803",
        "inchikey": "MADRVGBADLFHMO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Indeloxazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.41",
        "pkb": "1:10:-5.23;1:14:8.19;1:17:-8.23",
        "smiles": "C1=Cc2cccc(OCC3C[NH2+]CCO3)c2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mepanipyrim",
        "abstract_compound": null,
        "aliases": [
            "Name: Mepanipyrim",
            "KEGG: C10919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 167.95,
        "deltagerr": 5.01,
        "formula": "C14H13N3",
        "id": "cpd07804",
        "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Mepanipyrim",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.40",
        "pkb": "1:4:-2.32;1:6:2.41;1:7:-9.03",
        "smiles": "CC#Cc1cc(C)nc(Nc2ccccc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycidol",
        "abstract_compound": null,
        "aliases": [
            "Name: (RS)-3-hydroxy-1,2-epoxypropane; 2,3-epoxy-1-propanol; 3-hydroxy-1,2-epoxypropane; 3-hydroxypropylene oxide; Glycidol; glycidol; oxiran-2-ylmethanol",
            "KEGG: C10920",
            "MetaCyc: CPD-21445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.77,
        "deltagerr": 0.91,
        "formula": "C3H6O2",
        "id": "cpd07805",
        "inchikey": "CTKINSOISVBQLD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Glycidol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.60",
        "pkb": "1:2:-4.20;1:5:-2.97",
        "smiles": "OCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butyl acrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Butyl acrylate",
            "KEGG: C10921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.92,
        "deltagerr": 0.69,
        "formula": "C7H12O2",
        "id": "cpd07806",
        "inchikey": "CQEYYJKEWSMYFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Butyl acrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.78",
        "smiles": "C=CC(=O)OCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMPS",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dimercaptopropane-1-sulfonic acid; DMPS",
            "KEGG: C10922"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.92,
        "deltagerr": 1.49,
        "formula": "C3H7O3S3",
        "id": "cpd07807",
        "inchikey": "JLVSRWOIZZXQAD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "DMPS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:10.47;1:6:9.68;1:9:-0.92",
        "pkb": "",
        "smiles": "O=S(=O)([O-])CC(S)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NF",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitrofluorene; NF",
            "KEGG: C10923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9NO2",
        "id": "cpd07808",
        "inchikey": "XFOHWECQTFIEIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "NF",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.74",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-OHNF",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Hydroxy-2-nitrofluorene; 9-OHNF",
            "KEGG: C10924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9NO3",
        "id": "cpd07809",
        "inchikey": "ZUXWEWNCAHRWBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "9-OHNF",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.71;1:17:13.67",
        "pkb": "1:17:-3.38",
        "smiles": "O=[N+]([O-])c1ccc2c(c1)C(O)c1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetochlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetochlor; N-(ethoxymethyl)-2-chloro-N-(2-ethyl,6-methylphenyl)acetamide; acetochlor",
            "KEGG: C10925",
            "MetaCyc: CPD-18950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.45,
        "deltagerr": 1.94,
        "formula": "C14H20ClNO2",
        "id": "cpd07810",
        "inchikey": "VTNQPKFIQCLBDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Acetochlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.60",
        "pkb": "1:5:-6.45;1:16:-4.23",
        "smiles": "CCOCN(C(=O)CCl)c1c(C)cccc1CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexazinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexazinone",
            "KEGG: C10926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.46,
        "deltagerr": 2.41,
        "formula": "C12H20N4O2",
        "id": "cpd07811",
        "inchikey": "CAWXEEYDBZRFPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Hexazinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:2.49;1:16:-8.79",
        "smiles": "CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irgarol 1051",
        "abstract_compound": null,
        "aliases": [
            "Name: Cybutryne; Irgarol 1051",
            "KEGG: C10927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.55,
        "deltagerr": 2.98,
        "formula": "C11H19N5S",
        "id": "cpd07812",
        "inchikey": "HDHLIWCXDDZUFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Irgarol 1051",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.34;1:11:14.13",
        "pkb": "1:4:6.68;1:6:-6.92;1:8:0.41;1:10:-9.07;1:11:-9.23",
        "smiles": "CSc1nc(NC2CC2)nc(NC(C)(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Alachlor; N-(methoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide; alachlor",
            "KEGG: C10928",
            "MetaCyc: CPD-18948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.45,
        "deltagerr": 1.94,
        "formula": "C14H20ClNO2",
        "id": "cpd07813",
        "inchikey": "XCSGPAVHZFQHGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Alachlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.60",
        "pkb": "1:5:-6.46;1:16:-4.21",
        "smiles": "CCc1cccc(CC)c1N(COC)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benalaxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Benalaxyl",
            "KEGG: C10929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 188.48,
        "deltagerr": 2.22,
        "formula": "C20H23NO3",
        "id": "cpd07814",
        "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Benalaxyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-3.75;1:23:-7.38",
        "smiles": "COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Goltix",
        "abstract_compound": null,
        "aliases": [
            "Name: Goltix; Metamitron",
            "KEGG: C10930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.12,
        "deltagerr": 2.0,
        "formula": "C10H10N4O",
        "id": "cpd07815",
        "inchikey": "VHCNQEUWZYOAEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Goltix",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-2.17;1:9:2.78",
        "smiles": "Cc1nnc(-c2ccccc2)c(=O)n1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Butachlor; N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide; butachlor",
            "KEGG: C10931",
            "MetaCyc: CPD-18941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 225.92,
        "deltagerr": 1.97,
        "formula": "C17H26ClNO2",
        "id": "cpd07816",
        "inchikey": "HKPHPIREJKHECO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Butachlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.60",
        "pkb": "1:9:-4.23;1:20:-6.46",
        "smiles": "CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carpropamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Carpropamid",
            "KEGG: C10932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.44,
        "deltagerr": 2.21,
        "formula": "C15H18Cl3NO",
        "id": "cpd07817",
        "inchikey": "RXDMAYSSBPYBFW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Carpropamid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.56",
        "pkb": "1:15:-2.54",
        "smiles": "CCC1(C(=O)NC(C)c2ccc(Cl)cc2)C(C)C1(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amidosulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Amidosulfuron",
            "KEGG: C10933"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N5O7S2",
        "id": "cpd07818",
        "inchikey": "CTTHWASMBLQOFR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Amidosulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.07;1:9:3.21",
        "pkb": "1:2:2.49;1:6:-3.39",
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)N(C)S(C)(=O)=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCB",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichlorobenzamide; DCB",
            "KEGG: C10934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.74,
        "deltagerr": 0.58,
        "formula": "C7H5Cl2NO",
        "id": "cpd07819",
        "inchikey": "JHSPCUHPSIUQRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "DCB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.08",
        "pkb": "1:9:-1.42",
        "smiles": "NC(=O)c1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DEET",
        "abstract_compound": null,
        "aliases": [
            "Name: DEET; Diethyltoluamide; N,N-Diethyl-m-toluamide",
            "KEGG: C10935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.74,
        "deltagerr": 1.7,
        "formula": "C12H17NO",
        "id": "cpd07820",
        "inchikey": "MMOXZBCLCQITDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "DEET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-0.95",
        "smiles": "CCN(CC)C(=O)c1cccc(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DEGA",
        "abstract_compound": null,
        "aliases": [
            "Name: DEGA; N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide",
            "KEGG: C10936"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 9.07,
        "deltagerr": 2.61,
        "formula": "C21H28N3O2",
        "id": "cpd07821",
        "inchikey": "KWYCPUNAAYFHAK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "DEGA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.86;1:18:12.90",
        "pkb": "1:17:-3.30;1:21:7.67;1:24:-6.14",
        "smiles": "CC[NH+](CC)CC(=O)Nc1ccc(C(=O)Nc2c(C)cccc2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl bensulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Bensulfuron methyl; Bensulfuron-methyl; Methyl bensulfuron",
            "KEGG: C10937"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17N4O7S",
        "id": "cpd07822",
        "inchikey": "XMQFTWRPUQYINF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "Methyl bensulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.39;1:15:14.22",
        "pkb": "1:16:2.57;1:18:-3.38;1:22:-6.90",
        "smiles": "COC(=O)c1ccccc1CS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DEPA",
        "abstract_compound": null,
        "aliases": [
            "Name: DEPA; N,N-Diethylphenylacetamide",
            "KEGG: C10938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.25,
        "deltagerr": 1.63,
        "formula": "C12H17NO",
        "id": "cpd07823",
        "inchikey": "UXDAWVUDZLBBAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "DEPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-1.85",
        "smiles": "CCN(CC)C(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EMTDB",
        "abstract_compound": null,
        "aliases": [
            "Name: EMTDB; Flumetover; N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4- dimethoxyphenyl)benzamide; N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4-dimethoxyphenyl)benzamide",
            "KEGG: C10939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20F3NO3",
        "id": "cpd07824",
        "inchikey": "XFOXDUJCOHBXRC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "EMTDB",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-1.15;1:20:-4.60;1:22:-5.33",
        "smiles": "CCN(C)C(=O)c1ccc(C(F)(F)F)cc1-c1ccc(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epicainide",
        "abstract_compound": null,
        "aliases": [
            "Name: Epicainide",
            "KEGG: C10940"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 265.8,
        "deltagerr": 2.46,
        "formula": "C21H27N2O2",
        "id": "cpd07825",
        "inchikey": "LMXFPUVUUSHCMM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Epicainide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.85;1:25:11.50",
        "pkb": "1:11:8.46;1:22:-8.84;1:25:-4.33",
        "smiles": "CC[NH+]1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furalaxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Furalaxyl",
            "KEGG: C10941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.5,
        "deltagerr": 2.19,
        "formula": "C17H19NO4",
        "id": "cpd07826",
        "inchikey": "CIEXPHRYOLIQQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Furalaxyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-3.04;1:20:-7.35;1:22:-4.36",
        "smiles": "COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inabenfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Inabenfide",
            "KEGG: C10942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 175.58,
        "deltagerr": 1.71,
        "formula": "C19H15ClN2O2",
        "id": "cpd07827",
        "inchikey": "PFDCOZXELJAUTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Inabenfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.92;1:24:13.47",
        "pkb": "1:14:2.28;1:21:-5.89;1:24:-3.46",
        "smiles": "O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorimuron ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorimuron ethyl; Chlorimuron-ethyl",
            "KEGG: C10943"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14ClN4O6S",
        "id": "cpd07828",
        "inchikey": "NSWAMPCUPHPTTC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.0,
        "name": "Chlorimuron ethyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.46;1:23:14.20",
        "pkb": "1:9:-7.00;1:13:0.88;1:17:-5.18",
        "smiles": "CCOC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutylphendienamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobutylphendienamide",
            "KEGG: C10944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 249.32,
        "deltagerr": 1.25,
        "formula": "C16H21NO",
        "id": "cpd07829",
        "inchikey": "APSXSFZATMGGAT-HCFISPQYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Isobutylphendienamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.24",
        "pkb": "1:17:-0.13",
        "smiles": "CC(C)CNC(=O)/C=C/C=C/Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caffeyl aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxycinnamaldehyde; 3,4-dihydroxycinnamaldehyde; Caffeic aldehyde; Caffeyl aldehyde; caffealdehyde; caffeic aldehyde",
            "AraGEM: S_Caffeic_32_aldehyde_c",
            "KEGG: C10945",
            "MetaCyc: CPD-18120",
            "TS_Athaliana: met331_c; met331_m; met331_r",
            "iRS1563: M_C10945_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.14,
        "deltagerr": 1.13,
        "formula": "C9H8O3",
        "id": "cpd07830",
        "inchikey": "AXMVYSVVTMKQSL-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Caffeyl aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.01;1:8:12.47",
        "pkb": "1:7:-6.68;1:8:-6.30;1:12:-4.41",
        "smiles": "O=C/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metsulfuron methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Metsulfuron methyl; Metsulfuron-methyl",
            "KEGG: C10946"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14N5O6S",
        "id": "cpd07831",
        "inchikey": "RSMUVYRMZCOLBH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Metsulfuron methyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:3.46;1:18:13.57",
        "pkb": "1:1:1.30;1:3:-4.81;1:21:-6.99",
        "smiles": "COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metalaxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Metalaxyl",
            "KEGG: C10947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.52,
        "deltagerr": 2.05,
        "formula": "C15H21NO4",
        "id": "cpd07832",
        "inchikey": "ZQEIXNIJLIKNTD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Metalaxyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.80",
        "pkb": "1:4:-6.80;1:16:-4.16;1:18:-7.57",
        "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metazachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Metazachlor",
            "KEGG: C10948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.28,
        "deltagerr": 2.1,
        "formula": "C14H16ClN3O",
        "id": "cpd07833",
        "inchikey": "STEPQTYSZVCJPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Metazachlor",
        "notes": [
            "GC"
        ],
        "pka": "1:9:16.65",
        "pkb": "1:12:-6.73;1:19:2.34",
        "smiles": "Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicosulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicosulfuron",
            "KEGG: C10949"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17N6O6S",
        "id": "cpd07834",
        "inchikey": "RTCOGUMHFFWOJV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "Nicosulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.98;1:23:14.10",
        "pkb": "1:2:2.68;1:6:-3.63;1:9:-3.04;1:15:-2.03",
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2C(=O)N(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prosulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Prosulfuron",
            "KEGG: C10950"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15F3N5O4S",
        "id": "cpd07835",
        "inchikey": "LTUNNEGNEKBSEH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Prosulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:3.51;1:20:13.57",
        "pkb": "1:2:1.30;1:4:-4.82",
        "smiles": "COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2CCC(F)(F)F)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ITOPA",
        "abstract_compound": null,
        "aliases": [
            "Name: ITOPA; N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p- [(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide; N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide; N-(Methylisothiazolin-5-ylidene)phenylacetamide",
            "KEGG: C10951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H16ClF3N2O2S",
        "id": "cpd07836",
        "inchikey": "AWUHASQZSYOAQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "ITOPA",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-3.69;1:15:1.84;1:29:-6.99",
        "smiles": "Cc1nsc(N(C)C(=O)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rimsulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Rimsulfuron",
            "KEGG: C10952"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H16N5O7S2",
        "id": "cpd07837",
        "inchikey": "MEFOUWRMVYJCQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Rimsulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.95;1:19:14.10;1:26:16.47",
        "pkb": "1:2:2.68;1:6:-3.38;1:9:-5.06",
        "smiles": "CCS(=O)(=O)c1cccnc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metolachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Metolachlor; metolachlor",
            "KEGG: C10953",
            "MetaCyc: CPD-18949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.13,
        "deltagerr": 1.98,
        "formula": "C15H22ClNO2",
        "id": "cpd07838",
        "inchikey": "WVQBLGZPHOPPFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Metolachlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.75",
        "pkb": "1:13:-5.88;1:18:-4.10",
        "smiles": "CCc1cccc(C)c1N(C(=O)CCl)C(C)COC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naproanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Naproanilide",
            "KEGG: C10954"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.76,
        "deltagerr": 1.89,
        "formula": "C19H17NO2",
        "id": "cpd07839",
        "inchikey": "LVKTWOXHRYGDMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Naproanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:12.76",
        "pkb": "1:17:-4.90;1:21:-8.19",
        "smiles": "CC(Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfometuron methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfometuron methyl; sulfometuron methyl",
            "EcoCyc: CPD0-1692",
            "KEGG: C10955",
            "MetaCyc: CPD0-1692"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15N4O5S",
        "id": "cpd07840",
        "inchikey": "ZDXMLEQEMNLCQG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Sulfometuron methyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:3.50;1:21:14.56",
        "pkb": "1:2:2.33;1:6:-2.29;1:15:-6.99",
        "smiles": "COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxycarboxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxycarboxin",
            "KEGG: C10956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13NO4S",
        "id": "cpd07841",
        "inchikey": "AMEKQAFGQBKLKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Oxycarboxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:12.47",
        "pkb": "1:12:-7.96;1:16:-3.22",
        "smiles": "CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thifensulfuron methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Thifensulfuron methyl; Thifensulfuron-methyl",
            "KEGG: C10957"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12N5O6S2",
        "id": "cpd07842",
        "inchikey": "AHTPATJNIAFOLR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Thifensulfuron methyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:5.20;1:17:13.57",
        "pkb": "1:7:1.30;1:9:-4.81;1:25:-7.24",
        "smiles": "COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prinomide",
        "abstract_compound": null,
        "aliases": [
            "Name: Prinomide",
            "KEGG: C10958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.61,
        "deltagerr": 5.18,
        "formula": "C15H13N3O2",
        "id": "cpd07843",
        "inchikey": "KBQUAIAGRLAZGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Prinomide",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.22;1:14:9.44",
        "pkb": "1:17:-8.31",
        "smiles": "Cn1cccc1C(=O)C(C#N)C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NSK-850",
        "abstract_compound": null,
        "aliases": [
            "Name: NSK-850; Thenylchlor",
            "KEGG: C10959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.82,
        "deltagerr": 2.13,
        "formula": "C16H18ClNO2S",
        "id": "cpd07844",
        "inchikey": "KDWQYMVPYJGPHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "NSK-850",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:16.75",
        "pkb": "1:5:-6.29;1:20:-4.86",
        "smiles": "COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triforine",
        "abstract_compound": null,
        "aliases": [
            "Name: Triforine",
            "KEGG: C10960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.75,
        "deltagerr": 3.97,
        "formula": "C10H14Cl6N4O2",
        "id": "cpd07845",
        "inchikey": "RROQIUMZODEXOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Triforine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.69;1:12:10.23",
        "pkb": "1:3:-0.03;1:6:-6.53;1:17:-1.67;1:22:-2.70",
        "smiles": "O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triasulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Triasulfuron",
            "KEGG: C10961"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H15ClN5O5S",
        "id": "cpd07846",
        "inchikey": "XOPFESVZMSQIKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Triasulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:3.44;1:19:13.57",
        "pkb": "1:2:1.30;1:4:-4.57;1:15:-5.19",
        "smiles": "COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2OCCCl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tribenuron-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Tribenuron methyl; Tribenuron-methyl",
            "KEGG: C10962"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H16N5O6S",
        "id": "cpd07847",
        "inchikey": "VLCQZHSMCYCDJL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Tribenuron-methyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.41",
        "pkb": "1:2:-0.03;1:4:-5.87;1:20:-7.02",
        "smiles": "COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)N(C)c1nc(C)nc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbacil",
        "abstract_compound": null,
        "aliases": [
            "Name: Terbacil",
            "KEGG: C10963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.14,
        "deltagerr": 1.43,
        "formula": "C9H13ClN2O2",
        "id": "cpd07848",
        "inchikey": "NBQCNZYJJMBDKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Terbacil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:9.87",
        "pkb": "1:7:-5.61",
        "smiles": "Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benoxacor",
        "abstract_compound": null,
        "aliases": [
            "Name: Benoxacor",
            "KEGG: C10964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.39,
        "deltagerr": 1.59,
        "formula": "C11H11Cl2NO2",
        "id": "cpd07849",
        "inchikey": "PFJJMJDEVDLPNE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Benoxacor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.00",
        "pkb": "1:1:-4.90",
        "smiles": "CC1COc2ccccc2N1C(=O)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bentazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Bentazone",
            "KEGG: C10965"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N2O3S",
        "id": "cpd07850",
        "inchikey": "NAOVGCATEZPXLJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Bentazone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.03",
        "pkb": "1:11:-9.68",
        "smiles": "CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorpromazine N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorpromazine N-oxide",
            "KEGG: C10966"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.14,
        "deltagerr": 3.57,
        "formula": "C17H19ClN2OS",
        "id": "cpd07851",
        "inchikey": "LFDFWIIFGRXCFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Chlorpromazine N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-4.03;1:20:4.46",
        "smiles": "C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluperlapine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluperlapine",
            "KEGG: C10967"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 288.51,
        "deltagerr": 3.52,
        "formula": "C19H21FN3",
        "id": "cpd07852",
        "inchikey": "OBWGMKKHCLHVIE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Fluperlapine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:7.36;1:18:3.71",
        "smiles": "C[NH+]1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Idazoxan",
        "abstract_compound": null,
        "aliases": [
            "Name: Idazoxan",
            "KEGG: C10968"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 88.23,
        "deltagerr": 2.18,
        "formula": "C11H13N2O2",
        "id": "cpd07853",
        "inchikey": "HPMRFMKYPGXPEP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Idazoxan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-5.61;1:4:-6.43;1:15:8.62",
        "smiles": "c1ccc2c(c1)OCC(C1=[NH+]CCN1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SC-1271",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4'-Chlorophenyl)-1,4-dihydro-4-oxo-5-propoxycinnoline-3- carboxylic acid; 1-(4'-Chlorophenyl)-1,4-dihydro-4-oxo-5-propoxycinnoline-3-carboxylic acid; SC-1271",
            "KEGG: C10969"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.91,
        "deltagerr": 2.47,
        "formula": "C18H14ClN2O4",
        "id": "cpd07854",
        "inchikey": "VFYQJNIDOUTUCX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "SC-1271",
        "notes": [
            "GC"
        ],
        "pka": "1:18:5.47",
        "pkb": "1:7:-4.44;1:19:-6.68",
        "smiles": "CCCOc1cccc2c1c(=O)c(C(=O)[O-])nn2-c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SK&F 86466",
        "abstract_compound": null,
        "aliases": [
            "Name: Benalfocin; SK&F 86466",
            "KEGG: C10970"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 177.37,
        "deltagerr": 2.28,
        "formula": "C11H15ClN",
        "id": "cpd07855",
        "inchikey": "RSRUDTPYRBLHEO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "SK&F 86466",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:8.34",
        "smiles": "C[NH+]1CCc2cccc(Cl)c2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoimide",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoimide; N-(Bromophenyl)-3,4,5,6-tetrahydroisophthalimide",
            "KEGG: C10971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.6,
        "deltagerr": 4.71,
        "formula": "C14H12BrNO2",
        "id": "cpd07856",
        "inchikey": "VZUHQRBBQSLSHS-SSZFMOIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Isoimide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-1.82",
        "smiles": "O=C1O/C(=N\\c2ccc(Br)cc2)C2=C1CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imide",
        "abstract_compound": null,
        "aliases": [
            "Name: Imide; N-(4-Bromophenyl)-3,4,5,6-tetrahydrophthalimide",
            "KEGG: C10972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.74,
        "deltagerr": 2.74,
        "formula": "C14H12BrNO2",
        "id": "cpd07857",
        "inchikey": "DEMFUFJSZCRLRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Imide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:1.19;1:18:-3.02",
        "smiles": "O=C1C2=C(CCCC2)C(=O)N1c1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiadiazolidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidin-2-one; Thiadiazolidinone",
            "KEGG: C10973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.46,
        "deltagerr": 4.82,
        "formula": "C12H12BrN3OS",
        "id": "cpd07858",
        "inchikey": "UXHCYSLUHBOEGI-KAMYIIQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Thiadiazolidinone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:4.44",
        "smiles": "O=c1s/c(=N\\c2ccc(Br)cc2)n2n1CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylaminobutanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylaminobutanal; N-methylaminobutanal",
            "BrachyCyc: CPD-7993",
            "KEGG: C10974",
            "MetaCyc: CPD-7993",
            "PlantCyc: CPD-7993"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.73,
        "deltagerr": 1.09,
        "formula": "C5H12NO",
        "id": "cpd07859",
        "inchikey": "PJZBKCVVFPTFAW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "4-Methylaminobutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.54",
        "pkb": "1:2:10.28;1:7:-7.03",
        "smiles": "C[NH2+]CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triazolidinonethione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidin-3-one-5-thione; Triazolidinonethione",
            "KEGG: C10975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12BrN3OS",
        "id": "cpd07860",
        "inchikey": "JJFWXELSEBZXEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Triazolidinonethione",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-8.52",
        "smiles": "O=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Oxa-2-oxo-3-methylcycloheptane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Oxa-2-oxo-3-methylcycloheptane",
            "KEGG: C10976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.93,
        "deltagerr": 1.22,
        "formula": "C7H12O2",
        "id": "cpd07861",
        "inchikey": "IYBOGQYZTIIPNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "1-Oxa-2-oxo-3-methylcycloheptane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.07",
        "smiles": "CC1CCCCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiadiazolidinethione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidine-2- thione; 5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidine-2-thione; Thiadiazolidinethione",
            "KEGG: C10977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12BrN3S2",
        "id": "cpd07862",
        "inchikey": "ICRCGJXKHDVZBV-KAMYIIQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Thiadiazolidinethione",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:5.50",
        "smiles": "S=c1s/c(=N\\c2ccc(Br)cc2)n2n1CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triazolidinedithione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidine-3,5-dithione; Triazolidinedithione",
            "KEGG: C10978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12BrN3S2",
        "id": "cpd07863",
        "inchikey": "LXNKRCQRMCZKJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Triazolidinedithione",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlozolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlozolinate; Dichlozolinate",
            "KEGG: C10979"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.23,
        "deltagerr": 1.84,
        "formula": "C13H11Cl2NO5",
        "id": "cpd07864",
        "inchikey": "IGUYEXXAGBDLLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Chlozolinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-7.55",
        "smiles": "CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bifenthrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bifenthrin",
            "KEGG: C10980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H22ClF3O2",
        "id": "cpd07865",
        "inchikey": "OMFRMAHOUUJSGP-UNOMPAQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Bifenthrin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:27:-7.10",
        "smiles": "Cc1c(COC(=O)C2C(/C=C(\\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinclozolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinclozolin",
            "KEGG: C10981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.23,
        "deltagerr": 1.82,
        "formula": "C12H9Cl2NO3",
        "id": "cpd07866",
        "inchikey": "FSCWZHGZWWDELK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Vinclozolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyfluthrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyfluthrin",
            "KEGG: C10982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.59,
        "deltagerr": 5.74,
        "formula": "C22H18Cl2FNO3",
        "id": "cpd07867",
        "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "Cyfluthrin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.49",
        "pkb": "1:25:-3.75;1:26:-7.14",
        "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyhalothrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyhalothrin",
            "KEGG: C10983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H19ClF3NO3",
        "id": "cpd07868",
        "inchikey": "ZXQYGBMAQZUVMI-UNOMPAQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.0,
        "name": "Cyhalothrin",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.65",
        "pkb": "1:25:-3.69;1:29:-7.14",
        "smiles": "CC1(C)C(/C=C(\\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cypermethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cypermethrin",
            "KEGG: C10984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.39,
        "deltagerr": 5.56,
        "formula": "C22H19Cl2NO3",
        "id": "cpd07869",
        "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Cypermethrin",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.65",
        "pkb": "1:19:-3.69;1:23:-7.14",
        "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decamethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Decamethrin; Deltamethrin",
            "KEGG: C10985"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H19Br2NO3",
        "id": "cpd07870",
        "inchikey": "OWZREIFADZCYQD-FLXSOZOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.0,
        "name": "Decamethrin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.65",
        "pkb": "1:13:-3.69;1:17:-7.14",
        "smiles": "CC1(C)C(C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procymidone",
        "abstract_compound": null,
        "aliases": [
            "Name: Procymidone",
            "KEGG: C10986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.02,
        "deltagerr": 6.47,
        "formula": "C13H11Cl2NO2",
        "id": "cpd07871",
        "inchikey": "QXJKBPAVAHBARF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Procymidone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-1.81;1:5:-7.68",
        "smiles": "CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NDPS",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3,5-Dichlorophenyl)succinimide; NDPS",
            "KEGG: C10987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.29,
        "deltagerr": 1.87,
        "formula": "C10H7Cl2NO2",
        "id": "cpd07872",
        "inchikey": "CFZLNRGUBAVQNO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "NDPS",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.17",
        "pkb": "1:14:-2.52;1:15:-8.39",
        "smiles": "O=C1CCC(=O)N1c1cc(Cl)cc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pydrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenvalerate; Pydrin",
            "KEGG: C10988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.4,
        "deltagerr": 5.55,
        "formula": "C25H22ClNO3",
        "id": "cpd07873",
        "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "Pydrin",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.64",
        "pkb": "1:19:-3.69;1:28:-7.19",
        "smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluvalinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluvalinate",
            "KEGG: C10989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H22ClF3N2O3",
        "id": "cpd07874",
        "inchikey": "INISTDXBRIBGOC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "Fluvalinate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.99;1:21:10.64",
        "pkb": "1:7:0.58;1:20:-3.69;1:28:-7.32",
        "smiles": "CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-23031",
        "abstract_compound": null,
        "aliases": [
            "Name: Flumiclorac pentyl; S-23031",
            "KEGG: C10990"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.15,
        "deltagerr": 3.03,
        "formula": "C21H23ClFNO5",
        "id": "cpd07875",
        "inchikey": "IRECWLYBCAZIJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "S-23031",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:1.00;1:11:-3.23;1:19:-5.04;1:23:-7.43",
        "smiles": "CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resmethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Resmethrin",
            "KEGG: C10991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.46,
        "deltagerr": 2.41,
        "formula": "C22H26O3",
        "id": "cpd07876",
        "inchikey": "VEMKTZHHVJILDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Resmethrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-2.85;1:25:-7.10",
        "smiles": "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tefluthrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tefluthrin",
            "KEGG: C10992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H14ClF7O2",
        "id": "cpd07877",
        "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Tefluthrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-7.10",
        "smiles": "Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\\Cl)C(F)(F)F)C2(C)C)c(F)c1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-23121",
        "abstract_compound": null,
        "aliases": [
            "Name: Flumipropyn; S-23121",
            "KEGG: C10993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.43,
        "deltagerr": 6.06,
        "formula": "C18H15ClFNO3",
        "id": "cpd07878",
        "inchikey": "ONNQFZOZHDEENE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "S-23121",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-5.07;1:18:1.00;1:19:-3.23",
        "smiles": "C#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amdro",
        "abstract_compound": null,
        "aliases": [
            "Name: Amdro; Hydramethylnon",
            "KEGG: C10994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H24F6N4",
        "id": "cpd07879",
        "inchikey": "IQVNEKKDSLOHHK-FNCQTZNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Amdro",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:16.73",
        "pkb": "1:14:-6.93;1:16:-6.93;1:21:6.03;1:22:-4.28",
        "smiles": "CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mitac",
        "abstract_compound": null,
        "aliases": [
            "Name: Amitraz; Mitac",
            "KEGG: C10995"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 135.23,
        "deltagerr": 6.78,
        "formula": "C19H25N3",
        "id": "cpd07880",
        "inchikey": "QXAITBQSYVNQDR-ZIOPAAQOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Mitac",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:8.83;1:17:8.22",
        "smiles": "Cc1ccc(/[NH+]=C/N(C)/C=[NH+]/c2ccc(C)cc2C)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daminozide",
        "abstract_compound": null,
        "aliases": [
            "Name: Daminozide",
            "KEGG: C10996"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 2.28,
        "deltagerr": 1.82,
        "formula": "C6H11N2O3",
        "id": "cpd07881",
        "inchikey": "NOQGZXFMHARMLW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Daminozide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.49;1:10:4.50",
        "pkb": "1:5:2.19",
        "smiles": "CN(C)NC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guazatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Guazatine; Iminoctadine; guazatine",
            "AraCyc: GUAZATINE",
            "CornCyc: GUAZATINE",
            "KEGG: C10997",
            "MetaCyc: GUAZATINE",
            "PlantCyc: GUAZATINE"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 481.85,
        "deltagerr": 3.11,
        "formula": "C18H44N7",
        "id": "cpd07882",
        "inchikey": "RONFGUROBZGJKP-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Guazatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:10.67;1:10:-0.21;1:13:12.56;1:22:-0.81;1:25:11.97",
        "smiles": "NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Aminobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminobiphenyl",
            "KEGG: C10998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.29,
        "deltagerr": 1.16,
        "formula": "C12H11N",
        "id": "cpd07883",
        "inchikey": "DMVOXQPQNTYEKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "4-Aminobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:4.28",
        "smiles": "Nc1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylenebis(chloroaniline)",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Methylene-bis-(2-chloroaniline); MOCA; Methylenebis(chloroaniline)",
            "KEGG: C10999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 178.28,
        "deltagerr": 1.3,
        "formula": "C13H12Cl2N2",
        "id": "cpd07884",
        "inchikey": "IBOFVQJTBBUKMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Methylenebis(chloroaniline)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:3.10;1:17:2.28",
        "smiles": "Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichloro-4-nitroaniline; DCNA; Dichloran; Dicloran",
            "KEGG: C11000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4Cl2N2O2",
        "id": "cpd07885",
        "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "DCNA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.11",
        "pkb": "1:9:-0.28",
        "smiles": "Nc1c(Cl)cc([N+](=O)[O-])cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DEA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diethylaniline; 2,6-diethylaniline; DEA",
            "KEGG: C11001",
            "MetaCyc: CPD-18946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.37,
        "deltagerr": 0.9,
        "formula": "C10H15N",
        "id": "cpd07886",
        "inchikey": "FOYHNROGBXVLLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "DEA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.15",
        "smiles": "CCc1cccc(CC)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isofenphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Isofenphos",
            "KEGG: C11002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24NO4PS",
        "id": "cpd07887",
        "inchikey": "HOQADATXFBOEGG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Isofenphos",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.76",
        "pkb": "1:13:-7.00",
        "smiles": "CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-DMA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-DMA; 2,4-Dimethylaniline; 2,4-Xylidine",
            "KEGG: C11003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.05,
        "deltagerr": 0.87,
        "formula": "C8H11N",
        "id": "cpd07888",
        "inchikey": "CZZZABOKJQXEBO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "2,4-DMA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.82",
        "smiles": "Cc1ccc(N)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-DMA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-DMA; 2,6-Dimethylaniline; 2,6-Xylidine",
            "BiGG: 26dmani",
            "JP_Creinhardtii_MSB: M_26dmani_e",
            "KEGG: C11004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.05,
        "deltagerr": 0.87,
        "formula": "C8H11N",
        "id": "cpd07889",
        "inchikey": "UFFBMTHBGFGIHF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "2,6-DMA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:4.31",
        "smiles": "Cc1cccc(C)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoproturon",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoproturon",
            "KEGG: C11005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 190.64,
        "deltagerr": 2.23,
        "formula": "C12H18N2O",
        "id": "cpd07890",
        "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Isoproturon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.79",
        "pkb": "1:11:-3.11",
        "smiles": "CC(C)c1ccc(NC(=O)N(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-DNT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-DNT; 2,4-Dinitrotoluene; 2,4-dinitrotoluene",
            "KEGG: C11006",
            "MetaCyc: CPD-9132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O4",
        "id": "cpd07891",
        "inchikey": "RMBFBMJGBANMMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "2,4-DNT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linuron",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea; Linuron; linuron",
            "KEGG: C11007",
            "MetaCyc: CPD-16760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.59,
        "deltagerr": 2.16,
        "formula": "C9H10Cl2N2O2",
        "id": "cpd07892",
        "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Linuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.94",
        "pkb": "1:10:-4.68",
        "smiles": "CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-DNT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-DNT; 2,6-Dinitrotoluene; 2,6-dinitrotoluene",
            "KEGG: C11008",
            "MetaCyc: CPD-9133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O4",
        "id": "cpd07893",
        "inchikey": "XTRDKALNCIHHNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "2,6-DNT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorbromuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorbromuron",
            "KEGG: C11009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.26,
        "deltagerr": 2.34,
        "formula": "C9H10BrClN2O2",
        "id": "cpd07894",
        "inchikey": "NLYNUTMZTCLNOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Chlorbromuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.88",
        "pkb": "1:10:-4.68",
        "smiles": "CON(C)C(=O)Nc1ccc(Br)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Fluoroaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Fluoroaniline; o-Fluoroaniline",
            "KEGG: C11010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.66,
        "deltagerr": 1.19,
        "formula": "C6H6FN",
        "id": "cpd07895",
        "inchikey": "FTZQXOJYPFINKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "2-Fluoroaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.81",
        "pkb": "1:7:2.98",
        "smiles": "Nc1ccccc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dosanex",
        "abstract_compound": null,
        "aliases": [
            "Name: Dosanex; Metoxuron",
            "KEGG: C11011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.96,
        "deltagerr": 2.23,
        "formula": "C10H13ClN2O2",
        "id": "cpd07896",
        "inchikey": "DSRNRYQBBJQVCW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Dosanex",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.75",
        "pkb": "1:11:-5.07;1:12:-3.11",
        "smiles": "COc1ccc(NC(=O)N(C)C)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pencycuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Pencycuron",
            "KEGG: C11012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 256.39,
        "deltagerr": 2.97,
        "formula": "C19H21ClN2O",
        "id": "cpd07897",
        "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Pencycuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.37",
        "pkb": "1:23:-2.35",
        "smiles": "O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluoroaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Fluoroaniline; m-Fluoroaniline",
            "KEGG: C11013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.66,
        "deltagerr": 1.19,
        "formula": "C6H6FN",
        "id": "cpd07898",
        "inchikey": "QZVQQUVWFIZUBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "3-Fluoroaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:3.22",
        "smiles": "Nc1cccc(F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluoroaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluoroaniline; p-Fluoroaniline",
            "KEGG: C11014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.66,
        "deltagerr": 1.19,
        "formula": "C6H6FN",
        "id": "cpd07899",
        "inchikey": "KRZCOLNOCZKSDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "4-Fluoroaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:3.80",
        "smiles": "Nc1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldicarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldicarb",
            "KEGG: C11015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.91,
        "deltagerr": 3.38,
        "formula": "C7H14N2O2S",
        "id": "cpd07900",
        "inchikey": "QGLZXHRNAYXIBU-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Aldicarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.33",
        "pkb": "1:5:1.63",
        "smiles": "CNC(=O)O/N=C/C(C)(C)SC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: DPA; Diphenylamine; N,N-Diphenylamine; diphenylamine",
            "KEGG: C11016",
            "MetaCyc: CPD-9937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.35,
        "deltagerr": 1.32,
        "formula": "C12H11N",
        "id": "cpd07901",
        "inchikey": "DMBHHRLKUKUOEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Diphenylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:0.78",
        "smiles": "c1ccc(Nc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BAS 490 F",
        "abstract_compound": null,
        "aliases": [
            "Name: BAS 490 F; Kresoxim-methyl",
            "KEGG: C11017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.3,
        "deltagerr": 3.85,
        "formula": "C18H19NO4",
        "id": "cpd07902",
        "inchikey": "ZOTBXTZVPHCKPN-HTXNQAPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "BAS 490 F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-5.30;1:21:-0.16",
        "smiles": "CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azinphos methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Azinphos methyl; Azinphos-methyl",
            "KEGG: C11018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N3O3PS2",
        "id": "cpd07903",
        "inchikey": "CJJOSEISRRTUQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Azinphos methyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-2.01",
        "smiles": "COP(=S)(OC)SCn1nnc2ccccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pendimethalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pendimethalin",
            "KEGG: C11019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H19N3O4",
        "id": "cpd07904",
        "inchikey": "CHIFOSRWCNZCFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Pendimethalin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:10.52",
        "pkb": "1:7:-0.07",
        "smiles": "CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-DP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-DP; 2-(2,4-Dichlorophenoxy)propionic acid; Dichlorprop",
            "KEGG: C11020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -33.39,
        "deltagerr": 0.93,
        "formula": "C9H7Cl2O3",
        "id": "cpd07905",
        "inchikey": "MZHCENGPTKEIGP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "2,4-DP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.95",
        "pkb": "1:9:-4.96",
        "smiles": "CC(Oc1ccc(Cl)cc1Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclofop methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Diclofop methyl",
            "KEGG: C11021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.32,
        "deltagerr": 1.91,
        "formula": "C16H14Cl2O4",
        "id": "cpd07906",
        "inchikey": "BACHBFVBHLGWSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Diclofop methyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-4.93;1:18:-7.45;1:20:-3.69",
        "smiles": "COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cremart",
        "abstract_compound": null,
        "aliases": [
            "Name: Butamifos; Cremart",
            "KEGG: C11022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21N2O4PS",
        "id": "cpd07907",
        "inchikey": "OEYOMNZEMCPTKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Cremart",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.60",
        "pkb": "",
        "smiles": "CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate; O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate",
            "KEGG: C11023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21N2O4PS",
        "id": "cpd07908",
        "inchikey": "QTPNBILFQRXLNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.80",
        "pkb": "",
        "smiles": "CCOP(=S)(NC(C)CC)Oc1ccc([N+](=O)[O-])c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenoxaprop ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenoxaprop ethyl; Fenoxaprop-ethyl; fenoxaprop ethyl",
            "KEGG: C11024",
            "MetaCyc: CPD-19392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.46,
        "deltagerr": 2.41,
        "formula": "C18H16ClNO5",
        "id": "cpd07909",
        "inchikey": "PQKBPHSEKWERTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "Fenoxaprop ethyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-2.68;1:3:-4.54;1:10:-5.16;1:17:-7.46",
        "smiles": "CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumaphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumaphos; coumaphos",
            "KEGG: C11025",
            "MetaCyc: CPD-8964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H16ClO5PS",
        "id": "cpd07910",
        "inchikey": "BXNANOICGRISHX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Coumaphos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-7.34",
        "smiles": "CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumaphos anti-dimer",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumaphos anti-dimer",
            "KEGG: C11026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H32Cl2O10P2S2",
        "id": "cpd07911",
        "inchikey": "KPPSNIXPCINDBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 724.0,
        "name": "Coumaphos anti-dimer",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:26:-7.16;1:31:-7.77",
        "smiles": "CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C1(Cl)C2(C)C2(Cl)C(=O)Oc3cc(OP(=S)(OCC)OCC)ccc3C12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumaphos syn-dimer",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumaphos syn-dimer",
            "KEGG: C11027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H32Cl2O10P2S2",
        "id": "cpd07912",
        "inchikey": "KPPSNIXPCINDBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 724.0,
        "name": "Coumaphos syn-dimer",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:26:-7.16;1:31:-7.77",
        "smiles": "CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C1(Cl)C2(C)C2(Cl)C(=O)Oc3cc(OP(=S)(OCC)OCC)ccc3C12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosalone",
        "abstract_compound": null,
        "aliases": [
            "Name: Agria 1060 A; Phosalone",
            "KEGG: C11028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15ClNO4PS2",
        "id": "cpd07913",
        "inchikey": "IOUNQDKNJZEDEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Phosalone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-3.32",
        "smiles": "CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluazifop butyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluazifop butyl",
            "KEGG: C11029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20F3NO4",
        "id": "cpd07914",
        "inchikey": "VAIZTNZGPYBOGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Fluazifop butyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:0.80;1:13:-4.90;1:21:-6.46;1:22:-9.71",
        "smiles": "CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinalphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinalphos",
            "KEGG: C11030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N2O3PS",
        "id": "cpd07915",
        "inchikey": "JYQUHIFYBATCCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Quinalphos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:0.21;1:8:-3.97",
        "smiles": "CCOP(=S)(OCC)Oc1cnc2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haloxyfop methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Haloxyfop methyl; Haloxyfop methyl ester",
            "KEGG: C11031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H13ClF3NO4",
        "id": "cpd07916",
        "inchikey": "MFSWTRQUCLNFOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Haloxyfop methyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:0.20;1:13:-4.90;1:18:-9.49;1:20:-7.45",
        "smiles": "COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichlopyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichlopyr; Triclopyr",
            "KEGG: C11032"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -71.67,
        "deltagerr": 1.04,
        "formula": "C7H3Cl3NO3",
        "id": "cpd07917",
        "inchikey": "REEQLXCGVXDJSQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Trichlopyr",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.28",
        "pkb": "1:6:-3.49",
        "smiles": "O=C([O-])COc1nc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMPA",
        "abstract_compound": null,
        "aliases": [
            "Name: (aminomethyl)phosphonate; 1-Aminomethylphosphonic acid; AMPA; AMPn; aminomethylphosphonate",
            "EcoCyc: CPD0-1074",
            "KEGG: C11033",
            "MetaCyc: CPD0-1074"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -209.63,
        "deltagerr": 0.49,
        "formula": "CH5NO3P",
        "id": "cpd07918",
        "inchikey": "MGRVRXRGTBOSHW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "AMPA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-0.20;1:6:6.97",
        "pkb": "1:1:9.94",
        "smiles": "[NH3+]CP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-129",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[p-(p-Chlorobenzyloxy)phenyl]-4,5,6,7-tetrahydroisoindoline-1,3-dione; MK-129",
            "KEGG: C11034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.9,
        "deltagerr": 2.9,
        "formula": "C21H18ClNO3",
        "id": "cpd07919",
        "inchikey": "ZHKWNOGSHWXSDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "MK-129",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:1.22;1:11:-2.99;1:18:-4.96",
        "smiles": "O=C1C2=C(CCCC2)C(=O)N1c1ccc(OCc2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-53482",
        "abstract_compound": null,
        "aliases": [
            "Name: Flumioxazin; S-53482",
            "KEGG: C11035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.12,
        "deltagerr": 6.32,
        "formula": "C19H15FN2O4",
        "id": "cpd07920",
        "inchikey": "FOUWCSDKDDHKQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "S-53482",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:1.03;1:11:-3.19;1:21:-5.12;1:22:-8.65",
        "smiles": "C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromobenzene; bromobenzene",
            "KEGG: C11036",
            "MetaCyc: BROMOBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.86,
        "deltagerr": 1.03,
        "formula": "C6H5Br",
        "id": "cpd07921",
        "inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "Bromobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Brc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daconil",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5,6-tetrachloroisophthalonitrile; Chlorothalonil; Daconil; Tetrachloroisophthalonitrile; chlorothalonil",
            "EcoCyc: CPD0-1031",
            "KEGG: C11037",
            "MetaCyc: CPD0-1031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.02,
        "deltagerr": 10.19,
        "formula": "C8Cl4N2",
        "id": "cpd07922",
        "inchikey": "CRQQGFGUEAVUIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Daconil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate; 2'-deoxy-5-hydroxymethylcytidine-5'-diphosphate",
            "KEGG: C11038",
            "MetaCyc: DEOXY-HYDROXYMETHYLCYTIDINE-DIP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -395.32,
        "deltagerr": 1.06,
        "formula": "C10H15N3O11P2",
        "id": "cpd07923",
        "inchikey": "RQKDPSTWKKMBPM-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.74;1:3:7.42;1:20:13.95;1:21:19.21;1:22:15.02;1:25:3.12",
        "pkb": "1:10:-4.78;1:13:4.17;1:20:-3.24;1:22:-2.81",
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2)cc1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate; 2'-deoxy-5-hydroxymethylcytidine-5'-triphosphate",
            "KEGG: C11039",
            "MetaCyc: DEOXY-OH-METHYLCYTIDINE-TRIPHOSPHATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -603.51,
        "deltagerr": 1.18,
        "formula": "C10H15N3O14P3",
        "id": "cpd07924",
        "inchikey": "DLHNIFPAUZVLLA-XLPZGREQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.49;1:3:7.42;1:7:0.89;1:24:13.95;1:26:15.02;1:29:3.22",
        "pkb": "1:14:-4.78;1:17:4.18;1:24:-3.24;1:26:-2.81",
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)cc1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichlobanil",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichlorobenzonitrile; 2,6-dichlorobenzoic acid nitrile; 2,6-dichlorobenzonitrile; 2,6-dichlorophenyl cyanide; Dichlobanil; Dichlobenil; dichlobanil; dichlobenil",
            "KEGG: C11040",
            "MetaCyc: CPD-19830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.38,
        "deltagerr": 5.1,
        "formula": "C7H3Cl2N",
        "id": "cpd07925",
        "inchikey": "YOYAIZYFCNQIRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Dichlobanil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#Cc1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorthiamid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichlorothiobenzamide; Chlorthiamid",
            "KEGG: C11041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5Cl2NS",
        "id": "cpd07926",
        "inchikey": "KGKGSIUWJCAFPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Chlorthiamid",
        "notes": [
            "GC"
        ],
        "pka": "1:11:9.85",
        "pkb": "",
        "smiles": "NC(=S)c1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexachlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: HCB; Hexachlorobenzene",
            "KEGG: C11042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.99,
        "deltagerr": 0.71,
        "formula": "C6Cl6",
        "id": "cpd07927",
        "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Hexachlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxychlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Methoxychlor",
            "KEGG: C11043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.95,
        "deltagerr": 2.14,
        "formula": "C16H15Cl3O2",
        "id": "cpd07928",
        "inchikey": "IAKOZHOLGAGEJT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Methoxychlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-4.52;1:19:-5.13",
        "smiles": "COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4',5-Pentachlorodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4-Trichloro-5-(2,4-dichlorophenoxy)benzene; 2,2',4,4',5-Pentachlorodiphenyl ether",
            "KEGG: C11044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.18,
        "deltagerr": 1.04,
        "formula": "C12H5Cl5O",
        "id": "cpd07929",
        "inchikey": "AVURWLKSFZBANQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2,2',4,4',5-Pentachlorodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.76",
        "smiles": "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspartame",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspartame; aspartame",
            "KEGG: C11045",
            "MetaCyc: CPD-5583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.31,
        "deltagerr": 0.97,
        "formula": "C14H18N2O5",
        "id": "cpd07930",
        "inchikey": "IAOZJIPTCAWIRG-QWRGUYRKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Aspartame",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.53;1:12:12.18",
        "pkb": "1:18:8.53;1:19:-5.05;1:20:-7.69",
        "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetyl-1-tigloylazadirachtinin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetyl-1-tigloylazadirachtinin; Azadirachtinin",
            "KEGG: C11047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H44O16",
        "id": "cpd07931",
        "inchikey": "PRHIFRRGZHSCGI-WKVRWLKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 720.0,
        "name": "3-Acetyl-1-tigloylazadirachtinin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.66;1:12:12.04;1:28:9.43",
        "pkb": "1:4:-3.93;1:8:-4.42;1:12:-3.99;1:13:-4.77;1:22:-4.09;1:26:-5.25;1:28:-5.24;1:29:-3.66",
        "smiles": "C/C=C(\\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@]5(C)[C@H]6C[C@H](O[C@@H]7OC=C[C@@]76O)[C@]5(O)[C@@]4(C)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brassicanal A",
        "abstract_compound": null,
        "aliases": [
            "Name: Brassicanal A",
            "KEGG: C11048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.54,
        "deltagerr": 1.58,
        "formula": "C10H9NOS",
        "id": "cpd07932",
        "inchikey": "QSSMEVWVRIEBSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "Brassicanal A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.84",
        "pkb": "1:13:-7.34",
        "smiles": "CSc1[nH]c2ccccc2c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-epi-Brassinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-epi-Brassinolide; 24-epibrassinolide",
            "AraCyc: CPD-11835",
            "KEGG: C11049",
            "MetaCyc: CPD-11835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -194.1,
        "deltagerr": 7.19,
        "formula": "C28H48O6",
        "id": "cpd07933",
        "inchikey": "IXVMHGVQKLDRKH-FUFWTINHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "24-epi-Brassinolide",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.52;1:26:14.05;1:27:14.92;1:29:13.45",
        "pkb": "1:20:-7.08;1:24:-3.15;1:26:-3.26;1:27:-3.16;1:29:-3.25",
        "smiles": "CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25-Hydroxy-24-epi-brassinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 25-Hydroxy-24-epi-brassinolide",
            "KEGG: C11050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.56,
        "deltagerr": 7.19,
        "formula": "C28H48O7",
        "id": "cpd07934",
        "inchikey": "IGZXDKCXHICLQE-LSYAKQBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "25-Hydroxy-24-epi-brassinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:15.17;1:26:13.41;1:27:14.70;1:29:14.00;1:35:15.66",
        "pkb": "1:20:-7.08;1:24:-3.15;1:26:-3.26;1:27:-3.16;1:29:-3.29;1:35:-2.80",
        "smiles": "C[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-Hydroxy-24-epi-brassinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-Hydroxy-24-epi-brassinolide",
            "KEGG: C11051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.33,
        "deltagerr": 7.19,
        "formula": "C28H48O7",
        "id": "cpd07935",
        "inchikey": "WPKOZIBAIWHRJZ-SMYQFUGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "26-Hydroxy-24-epi-brassinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:15.30;1:26:14.04;1:27:14.83;1:29:13.45;1:35:15.80",
        "pkb": "1:20:-7.08;1:24:-3.15;1:26:-3.26;1:27:-3.16;1:29:-3.26;1:35:-2.59",
        "smiles": "CC(CO)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Ethoxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Ethoxycoumarin",
            "KEGG: C11052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.4,
        "deltagerr": 1.77,
        "formula": "C11H10O3",
        "id": "cpd07936",
        "inchikey": "LIFAQMGORKPVDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "7-Ethoxycoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.84;1:14:-6.96",
        "smiles": "CCOc1ccc2ccc(=O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Dihydrokadsurenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Dihydrokadsurenone",
            "KEGG: C11053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.66,
        "deltagerr": 3.83,
        "formula": "C21H26O5",
        "id": "cpd07937",
        "inchikey": "SLMFJWTXIZCNBN-UBWHGVKJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "9,10-Dihydrokadsurenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-5.50;1:19:-8.78;1:20:-4.01;1:21:-4.57;1:22:-5.01",
        "smiles": "CCCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spinosyn A",
        "abstract_compound": null,
        "aliases": [
            "Name: A 83543A; Spinosad factor A; Spinosyn A; lepicidin A; spinosyn A",
            "KEGG: C11054",
            "MetaCyc: CPD-13385"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H66NO10",
        "id": "cpd07938",
        "inchikey": "SRJQTHAZUNRMPR-UYQKXTDMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 732.0,
        "name": "Spinosyn A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-6.82;1:12:-4.79;1:35:-4.47;1:37:9.17;1:45:-5.24;1:47:-3.48;1:49:-3.89;1:50:-4.19",
        "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H]([NH+](C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spinosyn B",
        "abstract_compound": null,
        "aliases": [
            "Name: Spinosyn B",
            "KEGG: C11055"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H64NO10",
        "id": "cpd07939",
        "inchikey": "VESRDXZDAAOUHS-KXRJSVEISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "Spinosyn B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-6.68;1:12:-4.79;1:35:-4.47;1:37:9.98;1:44:-5.23;1:46:-3.48;1:48:-3.89;1:49:-4.19",
        "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H]([NH2+]C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spinosyn D",
        "abstract_compound": null,
        "aliases": [
            "Name: A 83543D; Spinosad factor D; Spinosyn D; spinosyn D",
            "KEGG: C11056",
            "MetaCyc: CPD-13386"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H68NO10",
        "id": "cpd07940",
        "inchikey": "RDECBWLKMPEKPM-MQOGEEGHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 746.0,
        "name": "Spinosyn D",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-6.82;1:12:-4.79;1:35:-4.47;1:36:9.17;1:44:-5.24;1:46:-3.48;1:48:-3.89;1:49:-4.19",
        "smiles": "CC[C@H]1CCCC(O[C@H]2CC[C@H]([NH+](C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](OC5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,3',4'-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3',4'-Tetrachlorobiphenyl; PCB 77",
            "KEGG: C11057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd07941",
        "inchikey": "UQMGJOKDKOLIDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "3,4,3',4'-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4-TCDD",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-TCDD; 1,2,3,4-Tetrachlorodibenzo-p-dioxin; 1,2,3,4-Tetrachlorodibenzodioxin",
            "KEGG: C11058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.6,
        "deltagerr": 2.06,
        "formula": "C12H4Cl4O2",
        "id": "cpd07942",
        "inchikey": "DJHHDLMTUOLVHY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "1,2,3,4-TCDD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.52;1:8:-4.27",
        "smiles": "Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,6,8-TCDD",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,6,8-TCDD; 1,3,6,8-Tetrachlorodibenzo-p-dioxin; 1,3,6,8-Tetrachlorodibenzodioxin",
            "KEGG: C11059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.6,
        "deltagerr": 2.06,
        "formula": "C12H4Cl4O2",
        "id": "cpd07943",
        "inchikey": "OTQFXRBLGNEOGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "1,3,6,8-TCDD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.52;1:5:-4.27",
        "smiles": "Clc1cc(Cl)c2c(c1)Oc1c(Cl)cc(Cl)cc1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinoyl glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinoyl glucuronide; all-trans-Retinoyl-beta-glucuronide",
            "AlgaGEM: S_all_45_trans_45_Retinoyl_45_beta_45_glucuronide_c",
            "BiGG: retnglc",
            "KEGG: C11061"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 152.14,
        "deltagerr": 2.69,
        "formula": "C26H35O8",
        "id": "cpd07945",
        "inchikey": "MTGFYEHKPMOVNE-NEFMKCFNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "Retinoyl glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:19.80;1:29:14.76;1:31:3.39;1:33:12.21;1:34:13.27",
        "pkb": "1:22:-6.93;1:24:-4.45;1:29:-3.69;1:33:-3.96;1:34:-3.73",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4hbutcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxybutanoyl-CoA; 4-Hydroxybutyryl-CoA; 4-hydroxybutanoyl-CoA; 4-hydroxybutyryl-CoA",
            "BiGG: 4hbutcoa",
            "KEGG: C11062",
            "MetaCyc: 4-HYDROXY-BUTYRYL-COA",
            "iRS1563: M_C11062_c; M_C11062_p",
            "iRS1597: C11062_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -437.33,
        "deltagerr": 1.86,
        "formula": "C25H38N7O18P3S",
        "id": "cpd07946",
        "inchikey": "BAMBWCGEVIAQBF-CITAKDKDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "4-Hydroxybutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MC-338",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Trichlorophenyl 4-nitrophenyl ether; Chlornitrofen; MC-338",
            "KEGG: C11063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H6Cl3NO3",
        "id": "cpd07947",
        "inchikey": "XQNAUQUKWRBODG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "MC-338",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-3.78",
        "smiles": "O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Preforan",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluorodifen; Preforan",
            "KEGG: C11064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H7F3N2O5",
        "id": "cpd07948",
        "inchikey": "HHMCAJWVGYGUEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Preforan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-3.81",
        "smiles": "O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrofen",
            "KEGG: C11065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H7Cl2NO3",
        "id": "cpd07949",
        "inchikey": "XITQUSLLOSKDTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Nitrofen",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-3.75",
        "smiles": "O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MC-4379",
        "abstract_compound": null,
        "aliases": [
            "Name: Bifenox; MC-4379",
            "KEGG: C11066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H9Cl2NO5",
        "id": "cpd07950",
        "inchikey": "SUSRORUBZHMPCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "MC-4379",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-3.75;1:19:-7.09",
        "smiles": "COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MC-3761",
        "abstract_compound": null,
        "aliases": [
            "Name: MC-3761",
            "KEGG: C11067"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8Cl3NO5",
        "id": "cpd07951",
        "inchikey": "KZPZKNHAIWLBJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "MC-3761",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-3.79;1:19:-7.09",
        "smiles": "COC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MC-5127",
        "abstract_compound": null,
        "aliases": [
            "Name: MC-5127",
            "KEGG: C11068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11Cl2NO5",
        "id": "cpd07952",
        "inchikey": "KIDNVGVZYUJAHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "MC-5127",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-3.75;1:19:-7.10",
        "smiles": "CCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MC-6063",
        "abstract_compound": null,
        "aliases": [
            "Name: MC-6063",
            "KEGG: C11069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H9ClFNO5",
        "id": "cpd07953",
        "inchikey": "ROCVQRONLLDHFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "MC-6063",
        "notes": [
            "GC",
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        ],
        "pka": "",
        "pkb": "1:13:-3.75;1:19:-7.09",
        "smiles": "COC(=O)c1cc(Oc2ccc(F)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MC-7181",
        "abstract_compound": null,
        "aliases": [
            "Name: MC-7181",
            "KEGG: C11070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8Cl2FNO5",
        "id": "cpd07954",
        "inchikey": "VDTUHFXWUUZATR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "MC-7181",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:13:-3.81;1:19:-7.09",
        "smiles": "COC(=O)c1cc(Oc2c(F)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Matacil",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminocarb; Matacil",
            "KEGG: C11071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.66,
        "deltagerr": 1.77,
        "formula": "C11H16N2O2",
        "id": "cpd07955",
        "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Matacil",
        "notes": [
            "GC",
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        ],
        "pka": "1:12:14.77",
        "pkb": "1:7:4.57",
        "smiles": "CNC(=O)Oc1ccc(N(C)C)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THTA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Tetrahydrothiopheneacetic acid; THTA",
            "KEGG: C11072"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.38,
        "deltagerr": 1.06,
        "formula": "C6H9O2S",
        "id": "cpd07956",
        "inchikey": "YNFYCBDMMKUYKX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "THTA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:4.59",
        "pkb": "",
        "smiles": "O=C([O-])CC1CCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benfuracarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Benfuracarb",
            "KEGG: C11073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.26,
        "deltagerr": 3.15,
        "formula": "C20H30N2O5S",
        "id": "cpd07957",
        "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Benfuracarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:4.12;1:19:-7.49;1:22:-4.95",
        "smiles": "CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THTC",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Tetrahydrothiophenecarboxylic acid; THTC",
            "KEGG: C11074"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.0,
        "deltagerr": 1.05,
        "formula": "C5H7O2S",
        "id": "cpd07958",
        "inchikey": "MZOYMQRKTJRHGJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "THTC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:4.26",
        "pkb": "",
        "smiles": "O=C([O-])C1CCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbetamide",
            "KEGG: C11075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.3,
        "deltagerr": 1.56,
        "formula": "C12H16N2O3",
        "id": "cpd07959",
        "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Carbetamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.00;1:12:15.57",
        "pkb": "1:7:-0.98;1:16:-6.84",
        "smiles": "CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DTHT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-N-Dodecyltetrahydrothiophene; DTHT",
            "KEGG: C11076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.27,
        "deltagerr": 1.43,
        "formula": "C16H32S",
        "id": "cpd07960",
        "inchikey": "OGNMSZFPUKYWMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "DTHT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCC1CCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethofencarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethofencarb",
            "KEGG: C11077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.14,
        "deltagerr": 1.59,
        "formula": "C14H21NO4",
        "id": "cpd07961",
        "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Diethofencarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.10",
        "pkb": "1:7:-4.61;1:10:-5.34;1:11:-0.89",
        "smiles": "CCOc1ccc(NC(=O)OC(C)C)cc1OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenoxycarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenoxycarb",
            "KEGG: C11078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.07,
        "deltagerr": 1.96,
        "formula": "C17H19NO4",
        "id": "cpd07962",
        "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Fenoxycarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:13.93",
        "pkb": "1:13:-3.65;1:14:-4.88",
        "smiles": "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pirimicarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Pirimicarb",
            "KEGG: C11079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.51,
        "deltagerr": 3.07,
        "formula": "C11H18N4O2",
        "id": "cpd07963",
        "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Pirimicarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:5.00;1:4:-1.38",
        "smiles": "Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cartap",
        "abstract_compound": null,
        "aliases": [
            "Name: Cartap",
            "KEGG: C11080"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -69.86,
        "deltagerr": 2.36,
        "formula": "C7H16N3O2S2",
        "id": "cpd07964",
        "inchikey": "IRUJZVNXZWPBMU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Cartap",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.46;1:10:17.12",
        "pkb": "1:12:8.58",
        "smiles": "C[NH+](C)C(CSC(N)=O)CSC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EPTC",
        "abstract_compound": null,
        "aliases": [
            "Name: EPTC; S-Ethyl dipropylthiocarbamate; s-ethyl-N,N-dipropylthiocarbamate; s-ethyl-dipropylthiocarbamate",
            "KEGG: C11081",
            "MetaCyc: CPD-9360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 170.74,
        "deltagerr": 1.98,
        "formula": "C9H19NOS",
        "id": "cpd07965",
        "inchikey": "GUVLYNGULCJVDO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "EPTC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCN(CCC)C(=O)SCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UTHT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-N-Undecyltetrahydrothiophene; UTHT",
            "KEGG: C11082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.65,
        "deltagerr": 1.37,
        "formula": "C15H30S",
        "id": "cpd07966",
        "inchikey": "TXCPNHXTBUNQDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "UTHT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC1CCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenothiocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenothiocarb",
            "KEGG: C11084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.89,
        "deltagerr": 2.19,
        "formula": "C13H19NO2S",
        "id": "cpd07967",
        "inchikey": "HMIBKHHNXANVHR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Fenothiocarb",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.84",
        "smiles": "CN(C)C(=O)SCCCCOc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenothiocarb sulfoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenothiocarb sulfoxide",
            "KEGG: C11085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H19NO3S",
        "id": "cpd07968",
        "inchikey": "WGIJTANMVWTGKB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Fenothiocarb sulfoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-4.84;1:16:-2.46",
        "smiles": "CN(C)C(=O)S(=O)CCCCOc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ordram",
        "abstract_compound": null,
        "aliases": [
            "Name: Molinate; Ordram",
            "KEGG: C11086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.3,
        "deltagerr": 1.93,
        "formula": "C9H17NOS",
        "id": "cpd07969",
        "inchikey": "DEDOPGXGGQYYMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Ordram",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCSC(=O)N1CCCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orbencarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Orbencarb",
            "KEGG: C11087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.07,
        "deltagerr": 2.01,
        "formula": "C12H16ClNOS",
        "id": "cpd07970",
        "inchikey": "LLLFASISUZUJEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Orbencarb",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCN(CC)C(=O)SCc1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dibromoethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dibromoethane; 1,2-dibromoethane; Ethylene dibromide",
            "AlgaGEM: S_1_44_2_45_Dibromoethane_c",
            "AraGEM: S_1_44_2_45_Dibromoethane_c",
            "KEGG: C11088",
            "Maize_C4GEM: S_1_44_2_45_Dibromoethane_c",
            "MetaCyc: 12-DIBROMOETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4Br2",
        "id": "cpd07971",
        "inchikey": "PAAZPARNPHGIKF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "1,2-Dibromoethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "BrCCBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichloroacetylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichloroacetylene",
            "KEGG: C11089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2Cl2",
        "id": "cpd07972",
        "inchikey": "ZMJOVJSTYLQINE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "Dichloroacetylene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC#CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endosulfan",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoepin; Endosulfan",
            "KEGG: C11090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H6Cl6O3S",
        "id": "cpd07973",
        "inchikey": "RDYMFSUJUZBWLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Endosulfan",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-5.49;1:16:-9.23",
        "smiles": "O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HCBD",
        "abstract_compound": null,
        "aliases": [
            "Name: HCBD; Hexachloro-1,3-butadiene; Hexachlorobutadiene",
            "KEGG: C11091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.26,
        "deltagerr": 2.78,
        "formula": "C4Cl6",
        "id": "cpd07974",
        "inchikey": "RWNKSTSCBHKHTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "HCBD",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azocyclotin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azocyclotin",
            "KEGG: C11092"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.24,
        "deltagerr": 2.4,
        "formula": "C20H35N3Sn",
        "id": "cpd07975",
        "inchikey": "ONHBDDJJTDTLIR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Azocyclotin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-5.84;1:23:3.19",
        "smiles": "c1ncn([Sn](C2CCCCC2)(C2CCCCC2)C2CCCCC2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyhexatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyhexatin",
            "KEGG: C11093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.24,
        "deltagerr": 2.4,
        "formula": "C18H34OSn",
        "id": "cpd07976",
        "inchikey": "WCMMILVIRZAPLE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Cyhexatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.44",
        "pkb": "1:20:-4.79",
        "smiles": "O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carfentrazone-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Carfentrazone-ethyl",
            "KEGG: C11094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14Cl2F3N3O3",
        "id": "cpd07977",
        "inchikey": "MLKCGVHIFJBRCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.0,
        "name": "Carfentrazone-ethyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-6.20;1:21:-7.26",
        "smiles": "CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FMC57020",
        "abstract_compound": null,
        "aliases": [
            "Name: Clomazone; FMC57020; clomazone; dimethazone",
            "KEGG: C11095",
            "MetaCyc: CPD-15553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.1,
        "deltagerr": 2.31,
        "formula": "C12H14ClNO2",
        "id": "cpd07978",
        "inchikey": "KIEDNEWSYUYDSN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "FMC57020",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-4.67;1:14:-9.76",
        "smiles": "CC1(C)CON(Cc2ccccc2Cl)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Croconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Croconazole",
            "KEGG: C11096"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 238.66,
        "deltagerr": 1.87,
        "formula": "C18H15ClN2O",
        "id": "cpd07979",
        "inchikey": "WHPAGCJNPTUGGD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Croconazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:6.07;1:19:-4.90",
        "smiles": "C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "F5231",
        "abstract_compound": null,
        "aliases": [
            "Name: F5231",
            "KEGG: C11097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14ClF2N5O3S",
        "id": "cpd07980",
        "inchikey": "FDNBWBAHQKZDSN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "F5231",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.43",
        "pkb": "1:1:-4.81;1:5:-9.95",
        "smiles": "CCS(=O)(=O)Nc1cc(-n2nnn(CCCF)c2=O)c(F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenpyroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenpyroximate",
            "KEGG: C11098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.49,
        "deltagerr": 4.05,
        "formula": "C24H27N3O4",
        "id": "cpd07981",
        "inchikey": "YYJNOYZRYGDPNH-MFKUBSTISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Fenpyroximate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:2.57;1:17:-0.15;1:19:-8.25;1:20:-6.92",
        "smiles": "Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Raiser",
        "abstract_compound": null,
        "aliases": [
            "Name: Flurochloridone; Raiser",
            "KEGG: C11100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10Cl2F3NO",
        "id": "cpd07982",
        "inchikey": "OQZCSNDVOWYALR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Raiser",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.91",
        "pkb": "1:14:-6.62",
        "smiles": "O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HMF",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(hydroxymethyl)-2-furaldehyde; 5-Hydroxymethyl-2-furaldehyde; 5-Hydroxymethylfurfural; 5-hydroxymethylfurfural; HMF",
            "KEGG: C11101",
            "MetaCyc: CPD-11572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.06,
        "deltagerr": 1.38,
        "formula": "C6H6O3",
        "id": "cpd07983",
        "inchikey": "NOEGNKMFWQHSLB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "HMF",
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            "GC",
            "EQ"
        ],
        "pka": "1:7:13.65",
        "pkb": "1:3:-3.08;1:7:-3.39;1:9:-8.20",
        "smiles": "O=Cc1ccc(CO)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HOG",
        "abstract_compound": null,
        "aliases": [
            "Name: HOG; Hymexazol O-glucoside",
            "KEGG: C11102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -206.15,
        "deltagerr": 2.43,
        "formula": "C10H15NO7",
        "id": "cpd07984",
        "inchikey": "MXURVUIFJOLZNZ-SVFDORGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "HOG",
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            "GC"
        ],
        "pka": "1:13:12.20;1:14:13.20;1:15:14.42;1:17:15.03",
        "pkb": "1:2:-1.18;1:3:-4.76;1:11:-7.32;1:13:-3.96;1:14:-3.68;1:15:-3.65;1:17:-2.98",
        "smiles": "Cc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hymexazol",
        "abstract_compound": null,
        "aliases": [
            "Name: Hymexazol",
            "KEGG: C11103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.97,
        "deltagerr": 1.66,
        "formula": "C4H4NO2",
        "id": "cpd07985",
        "inchikey": "KGVPNLBXJKTABS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.0,
        "name": "Hymexazol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:5.31",
        "pkb": "1:2:-0.76;1:3:-8.59",
        "smiles": "Cc1cc([O-])no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HNG",
        "abstract_compound": null,
        "aliases": [
            "Name: HNG; Hymexazol N-glucoside",
            "KEGG: C11104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -220.72,
        "deltagerr": 2.36,
        "formula": "C10H15NO7",
        "id": "cpd07986",
        "inchikey": "AJQPXMGLDMXYMI-HOQQJHGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "HNG",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.40;1:13:14.44;1:14:13.30;1:16:15.05",
        "pkb": "1:3:-5.26;1:11:-4.28;1:12:-3.81;1:13:-3.67;1:14:-3.65;1:16:-2.98;1:18:-7.45",
        "smiles": "Cc1cc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HS",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyl-3-isoxazolyl sulfate; HS",
            "KEGG: C11105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.17,
        "deltagerr": 1.54,
        "formula": "C4H4NO5S",
        "id": "cpd07987",
        "inchikey": "RQDUXWSGZLYVCI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "HS",
        "notes": [
            "GC"
        ],
        "pka": "1:9:-3.85",
        "pkb": "1:2:-1.91",
        "smiles": "Cc1cc(OS(=O)(=O)[O-])no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AAA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxobutanamide; AAA; Acetoacetamide",
            "KEGG: C11106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.48,
        "deltagerr": 0.49,
        "formula": "C4H7NO2",
        "id": "cpd07988",
        "inchikey": "GCPWJFKTWGFEHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "AAA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:10.48;1:5:19.28",
        "pkb": "1:6:-7.87;1:7:-4.31",
        "smiles": "CC(=O)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole",
            "KEGG: C11107"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -249.37,
        "deltagerr": 2.41,
        "formula": "C10H12NO8",
        "id": "cpd07989",
        "inchikey": "VYCMOHPABBFZCR-CRKKBNSPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.80;1:13:12.21;1:14:14.76;1:15:13.27;1:19:3.31",
        "pkb": "1:2:-1.18;1:3:-9.19;1:11:-4.82;1:13:-3.96;1:14:-3.69;1:15:-3.73",
        "smiles": "Cc1cc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DBA",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-erythro-(2R,3R)-Dihydroxybutylamide; (-)-erythro-(2R,3R)-dihydroxybutylamide; DBA",
            "KEGG: C11108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.02,
        "deltagerr": 0.5,
        "formula": "C4H9NO3",
        "id": "cpd07990",
        "inchikey": "LTMJJNPVAMLQGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "DBA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.65;1:6:15.13;1:8:12.23",
        "pkb": "1:6:-3.11;1:7:-7.54;1:8:-4.01",
        "smiles": "CC(O)C(O)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HBA",
        "abstract_compound": null,
        "aliases": [
            "Name: HBA",
            "KEGG: C11109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.33,
        "deltagerr": 0.49,
        "formula": "C4H9NO2",
        "id": "cpd07991",
        "inchikey": "OOHIGOIEQKKEPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "HBA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.79;1:6:15.40",
        "pkb": "1:6:-2.60;1:7:-2.43",
        "smiles": "CC(O)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidacloprid",
        "abstract_compound": null,
        "aliases": [
            "Name: Imidacloprid",
            "KEGG: C11110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10ClN5O2",
        "id": "cpd07992",
        "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Imidacloprid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:15.67",
        "pkb": "1:1:-9.11;1:3:-4.21;1:8:-0.12;1:14:-1.07",
        "smiles": "O=[N+]([O-])/N=C1\\NCCN1Cc1ccc(Cl)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoprothiolane",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoprothiolane",
            "KEGG: C11111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.54,
        "deltagerr": 2.86,
        "formula": "C12H18O4S2",
        "id": "cpd07993",
        "inchikey": "UFHLMYOGRXOCSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Isoprothiolane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-6.97;1:17:-9.17",
        "smiles": "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoprothiolane sulfoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoprothiolane sulfoxide; Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide",
            "KEGG: C11112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18O5S2",
        "id": "cpd07994",
        "inchikey": "ZFQQZUBSEINSSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Isoprothiolane sulfoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-8.39;1:17:-6.90;1:19:-9.86",
        "smiles": "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methaphenilene",
        "abstract_compound": null,
        "aliases": [
            "Name: Methaphenilene",
            "KEGG: C11113"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 104.91,
        "deltagerr": 2.21,
        "formula": "C15H21N2S",
        "id": "cpd07995",
        "inchikey": "LDYJXVUOVPVZKA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Methaphenilene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-0.37;1:16:8.90",
        "smiles": "C[NH+](C)CCN(Cc1cccs1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methapyrilene",
        "abstract_compound": null,
        "aliases": [
            "Name: Methapyrilene",
            "KEGG: C11114"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 121.07,
        "deltagerr": 2.97,
        "formula": "C14H20N3S",
        "id": "cpd07996",
        "inchikey": "HNJJXZKZRAWDPF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Methapyrilene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:5.31;1:16:8.76",
        "smiles": "C[NH+](C)CCN(Cc1cccs1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyl-2-furfural",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyl-2-furaldehyde; 5-Methyl-2-furfural",
            "KEGG: C11115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.83,
        "deltagerr": 1.38,
        "formula": "C6H6O2",
        "id": "cpd07997",
        "inchikey": "OUDFNZMQXZILJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "5-Methyl-2-furfural",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-2.96;1:8:-8.17",
        "smiles": "Cc1ccc(C=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylparabanic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylparabanic acid; Imidazolidinetrione, methyl-; Methylparabanic acid",
            "KEGG: C11116"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.51,
        "deltagerr": 1.26,
        "formula": "C4H3N2O3",
        "id": "cpd07998",
        "inchikey": "MJJCZWPYKMGQHU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Methylparabanic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:6.34",
        "pkb": "",
        "smiles": "CN1C(=O)[N-]C(=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-N-Methyloxaluric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-N-Methyloxaluric acid",
            "KEGG: C11117"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 1.09,
        "formula": "C4H5N2O4",
        "id": "cpd07999",
        "inchikey": "APOPSBQCJFDMQQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "5-N-Methyloxaluric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.55;1:4:11.94;1:6:18.77",
        "pkb": "1:10:-9.45",
        "smiles": "CNC(=O)NC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-2-pyrrolidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-2-pyrrolidinone; N-Methyl-2-pyrrolidinone; N-Methylpyrrolidone; N-methylpyrrolidone",
            "KEGG: C11118",
            "MetaCyc: CPD-20950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.08,
        "deltagerr": 1.43,
        "formula": "C5H9NO",
        "id": "cpd08000",
        "inchikey": "SECXISVLQFMRJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.0,
        "name": "1-Methyl-2-pyrrolidinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-1.70",
        "smiles": "CN1CCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosothiazolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitrosothiazolidine; N-Nitroso-1,3-thiazolidine; N-Nitrosothiazolidine",
            "KEGG: C11119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6N2OS",
        "id": "cpd08001",
        "inchikey": "PROHBUGJUQHONA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "N-Nitrosothiazolidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:2.92",
        "smiles": "O=NN1CCSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rilmenidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxaminozoline; Rilmenidine",
            "KEGG: C11120"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 166.58,
        "deltagerr": 3.63,
        "formula": "C10H17N2O",
        "id": "cpd08002",
        "inchikey": "CQXADFVORZEARL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Rilmenidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:7.11;1:9:-6.46",
        "smiles": "C1COC(NC(C2CC2)C2CC2)=[NH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propiconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Propiconazole; banner; desmel; propiconazole; tilt",
            "KEGG: C11121",
            "MetaCyc: CPD-14540"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.49,
        "deltagerr": 2.75,
        "formula": "C15H17Cl2N3O2",
        "id": "cpd08003",
        "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Propiconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-4.19;1:12:-5.06;1:17:-7.79;1:19:1.95",
        "smiles": "CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DTP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,4-Dichlorophenyl)(5-hydroxy-1,3-dimethyl-1H-pyrazol-4- yl)methanone; (2,4-Dichlorophenyl)(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)methanone; 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-hydroxypyrazole; DTP",
            "KEGG: C11122"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 8.7,
        "deltagerr": 2.23,
        "formula": "C12H9Cl2N2O2",
        "id": "cpd08004",
        "inchikey": "XMSHRLOQLUNKSN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "DTP",
        "notes": [
            "GC"
        ],
        "pka": "1:18:3.72",
        "pkb": "1:3:2.54;1:15:-8.67;1:18:-9.10",
        "smiles": "Cc1nn(C)c([O-])c1C(=O)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate; Pyrazolate",
            "KEGG: C11123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H16Cl2N2O4S",
        "id": "cpd08005",
        "inchikey": "ASRAWSBMDXVNLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Pyrazolate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:1.68;1:23:-8.66",
        "smiles": "Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "KWG4168",
        "abstract_compound": null,
        "aliases": [
            "Name: KWG4168; Spiroxamine",
            "KEGG: C11124"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -40.66,
        "deltagerr": 4.0,
        "formula": "C18H36NO2",
        "id": "cpd08006",
        "inchikey": "PUYXTUJWRLOUCW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "KWG4168",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.77;1:5:-6.88;1:16:9.34",
        "smiles": "CCC[NH+](CC)CC1COC2(CCC(C(C)(C)C)CC2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "F6285",
        "abstract_compound": null,
        "aliases": [
            "Name: F6285; Sulfentrazone",
            "KEGG: C11125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10Cl2F2N4O3S",
        "id": "cpd08007",
        "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "F6285",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.02",
        "pkb": "1:5:-6.28",
        "smiles": "Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tebufenpyrad",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-; Tebufenpyrad",
            "KEGG: C11126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.02,
        "deltagerr": 1.95,
        "formula": "C18H24ClN3O",
        "id": "cpd08008",
        "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Tebufenpyrad",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.26",
        "pkb": "1:4:1.32;1:17:-3.18",
        "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triadimenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Triadimenol",
            "KEGG: C11127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.28,
        "deltagerr": 1.87,
        "formula": "C14H18ClN3O2",
        "id": "cpd08009",
        "inchikey": "BAZVSMNPJJMILC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Triadimenol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.18",
        "pkb": "1:7:-5.43;1:14:1.97;1:16:-7.82;1:18:-3.59",
        "smiles": "CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole",
            "KEGG: C11128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.42,
        "deltagerr": 3.15,
        "formula": "C10H4Br3ClN2O",
        "id": "cpd08010",
        "inchikey": "OTPRLPCKQDZVGR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-2.82;1:14:-5.76",
        "smiles": "O=C(c1ccc(Cl)cc1)n1c(Br)nc(Br)c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Indole-2,3-dione; 1H-indole-2,3-dione; Isatin; isatin",
            "KEGG: C11129",
            "MetaCyc: ISATIN",
            "PlantCyc: ISATIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.02,
        "deltagerr": 1.52,
        "formula": "C8H5NO2",
        "id": "cpd08011",
        "inchikey": "JXDYKVIHCLTXOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Isatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.33",
        "pkb": "1:11:-5.62",
        "smiles": "O=C1Nc2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioxindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dihydro-3-hydroxy-2H-indol-2-one; 3-Hydroxyindolin-2-one; 3-hydroxyindolin-2-one; Dioxindole; dioxindole",
            "CornCyc: CPD-6362",
            "KEGG: C11130",
            "MetaCyc: CPD-6362",
            "PlantCyc: CPD-6362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.56,
        "deltagerr": 1.52,
        "formula": "C8H7NO2",
        "id": "cpd08012",
        "inchikey": "SGZFJWQQBHYNNF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Dioxindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.48;1:9:11.70;1:11:11.89",
        "pkb": "1:10:-9.47;1:11:-4.03",
        "smiles": "O=C1Nc2ccccc2C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxy-estradiol-17beta 3-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxy-estradiol-17beta 3-glucuronide",
            "AlgaGEM: S_2_45_Methoxy_45_estradiol_45_17beta_32_3_45_glucuronide_c",
            "KEGG: C11131"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -250.07,
        "deltagerr": 4.72,
        "formula": "C25H33O9",
        "id": "cpd08013",
        "inchikey": "LLCPFVIBUZJITJ-GVEMAFOVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "2-Methoxy-estradiol-17beta 3-glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:19.38;1:24:19.80;1:26:12.22;1:29:14.76;1:30:13.27;1:31:3.19",
        "pkb": "1:18:-0.88;1:22:-4.32;1:26:-3.95;1:29:-3.69;1:30:-3.73;1:33:-5.02",
        "smiles": "COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxyestrone 3-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxyestrone 3-glucuronide",
            "AlgaGEM: S_2_45_Methoxyestrone_32_3_45_glucuronide_c",
            "KEGG: C11132"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -243.51,
        "deltagerr": 4.66,
        "formula": "C25H31O9",
        "id": "cpd08014",
        "inchikey": "NZTHZDNDYACBSX-FJNWEKAQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "2-Methoxyestrone 3-glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.80;1:24:12.22;1:25:13.27;1:26:14.76;1:28:3.19",
        "pkb": "1:2:-4.24;1:21:-4.90;1:22:-5.64;1:24:-3.95;1:25:-3.73;1:26:-3.69",
        "smiles": "COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estrone glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Estrone 3-glucuronide; Estrone beta-D-glucuronide; Estrone glucuronide",
            "AlgaGEM: S_Estrone_32_glucuronide_c",
            "BiGG: estroneglc",
            "KEGG: C11133"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -218.68,
        "deltagerr": 4.58,
        "formula": "C24H29O8",
        "id": "cpd08015",
        "inchikey": "FJAZVHYPASAQKM-JBAURARKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 445.0,
        "name": "Estrone glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.80;1:28:14.76;1:29:12.22;1:30:13.27;1:32:3.30",
        "pkb": "1:2:-4.34;1:20:-7.48;1:26:-5.36;1:28:-3.69;1:29:-3.95;1:30:-3.73",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Testosterone 17beta-(beta-D-glucuronide); Testosterone glucuronide",
            "AlgaGEM: S_Testosterone_32_glucuronide_c",
            "BiGG: tststeroneglc",
            "KEGG: C11134"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -226.69,
        "deltagerr": 7.07,
        "formula": "C25H35O8",
        "id": "cpd08016",
        "inchikey": "NIKZPECGCSUSBV-HMAFJQTKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "Testosterone glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.83;1:15:18.50;1:29:13.28;1:30:12.23;1:31:14.76;1:32:3.63",
        "pkb": "1:6:-4.97;1:25:-4.10;1:29:-3.73;1:30:-3.95;1:31:-3.69",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androsterone glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Androsterone 3-glucuronide; Androsterone glucuronide",
            "AlgaGEM: S_Androsterone_32_glucuronide_c",
            "BiGG: andrstrnglc",
            "KEGG: C11135"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -244.52,
        "deltagerr": 7.37,
        "formula": "C25H37O8",
        "id": "cpd08017",
        "inchikey": "VFUIRAVTUVCQTF-BSOWLZGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Androsterone glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.81;1:28:14.76;1:30:13.28;1:31:12.23;1:33:3.47",
        "pkb": "1:6:-4.97;1:25:-7.48;1:27:-4.10;1:28:-3.69;1:30:-3.73;1:31:-3.95",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etiocholan-3alpha-ol-17-one 3-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Etiocholan-3alpha-ol-17-one 3-glucuronide",
            "AlgaGEM: S_Etiocholan_45_3alpha_45_ol_45_17_45_one_32_3_45_glucuronide_c",
            "BiGG: ahandrostanglc",
            "KEGG: C11136"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -244.52,
        "deltagerr": 7.37,
        "formula": "C25H37O8",
        "id": "cpd08018",
        "inchikey": "VFUIRAVTUVCQTF-SDHZCXLISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Etiocholan-3alpha-ol-17-one 3-glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.81;1:23:14.76;1:25:12.23;1:26:13.28;1:28:3.47",
        "pkb": "1:6:-4.97;1:22:-4.10;1:23:-3.69;1:25:-3.95;1:26:-3.73;1:32:-7.48",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Atherospermoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Atherospermoline",
            "KEGG: C11141"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H40N2O6",
        "id": "cpd08019",
        "inchikey": "XGEAUXVPBXUBKN-NSOVKSMOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "(+)-Atherospermoline",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.37;1:35:8.71",
        "pkb": "1:5:-4.91;1:7:7.22;1:12:-5.43;1:18:-5.35;1:23:-5.84;1:30:-4.29;1:32:8.09;1:35:-6.30",
        "smiles": "COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)[NH+](C)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl sulfone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl sulfone; Sulfonylbismethane; dimethyl sulfone; dimethylsulfone; methylsulfonylmethane; sulfonyldimethane",
            "KEGG: C11142",
            "MetaCyc: CPD-10437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6O2S",
        "id": "cpd08020",
        "inchikey": "HHVIBTZHLRERCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "Dimethyl sulfone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CS(C)(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dmso",
        "abstract_compound": null,
        "aliases": [
            "Name: DMSO; Dimethyl sulfoxide; dimethyl sulfoxide; sulfinylbismethane",
            "BiGG: dmso",
            "EcoCyc: DMSO",
            "KEGG: C11143",
            "MaizeCyc: DMSO",
            "MetaCyc: DMSO"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.78,
        "deltagerr": 1.36,
        "formula": "C2H6OS",
        "id": "cpd08021",
        "inchikey": "IAZDPXIOMUYVGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "DMSO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-7.98",
        "smiles": "CS(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: DME; Dimethyl ether; Methoxymethane",
            "KEGG: C11144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.12,
        "deltagerr": 0.5,
        "formula": "C2H6O",
        "id": "cpd08022",
        "inchikey": "LCGLNKUTAGEVQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Dimethyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-4.08",
        "smiles": "COC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mso3",
        "abstract_compound": null,
        "aliases": [
            "Name: MSA; Methanesulfonate; Methanesulfonic acid; methanesulfonate; methanesulfonic acid; methylsulfonate",
            "AraCyc: CPD-3746",
            "BiGG: mso3",
            "CornCyc: CPD-3746",
            "KEGG: C11145",
            "MetaCyc: CPD-3746"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.4,
        "deltagerr": 0.75,
        "formula": "CH3O3S",
        "id": "cpd08023",
        "inchikey": "AFVFQIVMOAPDHO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "methanesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-1.61",
        "pkb": "",
        "smiles": "CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylmercury chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylmercury chloride; methylmercuric chloride",
            "KEGG: C11146",
            "MetaCyc: CPD-8865"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3ClHg",
        "id": "cpd08024",
        "inchikey": "BABMCXWQNSQAOC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Methylmercury chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[Hg]Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoromethane; Methyl fluoride",
            "KEGG: C11147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3F",
        "id": "cpd08025",
        "inchikey": "NBVXSUQYWXRMNV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "Fluoromethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TCE epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: TCE epoxide; Trichloroepoxyethane; Trichloroethylene epoxide",
            "KEGG: C11148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.48,
        "deltagerr": 1.14,
        "formula": "C2HCl3O",
        "id": "cpd08026",
        "inchikey": "CMMXCVYESRODNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "TCE epoxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.55",
        "smiles": "ClC1OC1(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichloroacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-dichloroacetate; 2,2-dichloroacetic acid; DCA; Dichloroacetate; dichloroacetate; trichloroacetic acid",
            "KEGG: C11149",
            "MetaCyc: CPD-9674",
            "PlantCyc: CPD-9674",
            "PoplarCyc: CPD-9674"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -83.46,
        "deltagerr": 0.66,
        "formula": "C2HCl2O2",
        "id": "cpd08027",
        "inchikey": "JXTHNDFMNIQAHM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "Dichloroacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:2.30",
        "pkb": "",
        "smiles": "O=C([O-])C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichloroacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,2-trichloroacetate; 2,2,2-trichloroacetic acid; TCA; Trichloroacetate; Trichloroacetic acid; trichloroacetate",
            "KEGG: C11150",
            "MetaCyc: CPD-9675",
            "PlantCyc: CPD-9675",
            "PoplarCyc: CPD-9675",
            "TS_Athaliana: met684_c; met684_x"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.09,
        "deltagerr": 0.66,
        "formula": "C2Cl3O2",
        "id": "cpd08028",
        "inchikey": "YNJBWRMUSHSURL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Trichloroacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.72",
        "pkb": "",
        "smiles": "O=C([O-])C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylmercury acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (acetato-O)phenylmercury; (aceto)phenylmercury; (acetoxymercuri)benzene; (acetoxymercurio)-benzene; Phenylmercury acetate; acetoxyphenylmercury; mercuriphenyl acetate; phenomercuric acetate; phenylmercuric acetate; phenylmercury(II) acetate",
            "KEGG: C11151",
            "MetaCyc: CPD-901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8HgO2",
        "id": "cpd08029",
        "inchikey": "XEBWQGVWTUSTLN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Phenylmercury acetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-6.65",
        "smiles": "CC(=O)O[Hg]c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetraphenylphosphonium",
        "abstract_compound": null,
        "aliases": [
            "Name: TPP+; Tetraphenylphosphonium; tetraphenylphosphonium",
            "KEGG: C11152",
            "MetaCyc: CPD-20890"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H20P",
        "id": "cpd08030",
        "inchikey": "USFPINLPPFWTJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Tetraphenylphosphonium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "VM-26",
        "abstract_compound": null,
        "aliases": [
            "Name: Teniposide; VM-26",
            "KEGG: C11153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -295.97,
        "deltagerr": 6.62,
        "formula": "C32H32O13S",
        "id": "cpd08031",
        "inchikey": "NRUKOCRGYNPUPR-ZVYBSHBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 656.0,
        "name": "VM-26",
        "notes": [
            "GC"
        ],
        "pka": "1:29:9.33;1:34:13.89;1:35:12.28",
        "pkb": "1:1:-4.23;1:25:-4.99;1:29:-5.42;1:33:-4.62;1:34:-3.69;1:35:-3.95;1:39:-3.76;1:41:-5.43",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimetrexate",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimetrexate",
            "KEGG: C11154"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 36.95,
        "deltagerr": 3.13,
        "formula": "C19H24N5O3",
        "id": "cpd08032",
        "inchikey": "NOYPYLRCIDNJJB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Trimetrexate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:17.04",
        "pkb": "1:2:1.69;1:9:-6.75;1:10:-6.09;1:21:7.54;1:23:4.49;1:26:-5.54;1:27:-6.77",
        "smiles": "COc1cc(NCc2ccc3nc(N)[nH+]c(N)c3c2C)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propyl gallate",
        "abstract_compound": null,
        "aliases": [
            "Name: Propyl gallate; gallic acid propyl ester; n-Propyl gallate; n-propyl gallate; n-propyl-gallate; propyl 3,4,5-trihydroxybenzoate; propyl gallate",
            "KEGG: C11155",
            "MetaCyc: CPD-6542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.92,
        "deltagerr": 1.57,
        "formula": "C10H12O5",
        "id": "cpd08033",
        "inchikey": "ZTHYODDOHIVTJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Propyl gallate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.29;1:8:8.11;1:9:13.77",
        "pkb": "1:7:-5.55;1:8:-6.71;1:9:-5.55;1:13:-6.90",
        "smiles": "CCCOC(=O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triadimefon",
        "abstract_compound": null,
        "aliases": [
            "Name: Triadimefon",
            "KEGG: C11156"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.3,
        "deltagerr": 1.86,
        "formula": "C14H16ClN3O2",
        "id": "cpd08034",
        "inchikey": "WURBVZBTWMNKQT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Triadimefon",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.62",
        "pkb": "1:7:-5.45;1:14:1.93;1:16:-7.83;1:18:-9.00",
        "smiles": "CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Topotecan",
        "abstract_compound": null,
        "aliases": [
            "Name: Topotecan; topotecan",
            "KEGG: C11158",
            "MetaCyc: CPD-21278"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -22.1,
        "deltagerr": 5.22,
        "formula": "C23H24N3O5",
        "id": "cpd08035",
        "inchikey": "UCFGDBYHRUNTLO-QHCPKHFHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Topotecan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.72;1:31:8.00",
        "pkb": "1:4:-5.06;1:11:-4.24;1:12:-7.73;1:20:1.74;1:28:9.75;1:31:-6.54",
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[NH+](C)C)c(O)ccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiron",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt; 1,2-dihydroxybenzene-3,5-disulfonic acid disodium salt; 1,3-benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt; 3,5-disulfocatechol disodium salt; 4,5-dihydroxy-m-benzenedisulfonic acid disodium salt; Tiferron; Tiron; disodium 4,5-dihydroxy-m-benzenedisulfonate; disodium 4,5-dihydroxybenzene-1,3-disulfonate; disodium pyrocatechol-3,5-disulfonate; sodium 1,2-dihydroxy-3,5-benzenedisulfonate; sodium 1,2-dihydroxybenzenedisulfonate; sodium 4,5-dihydroxybenzene-1,3-disulfonate; sodium catechol sulfate; sodium pyrocatechol-3,5-disulfonate; tiron",
            "KEGG: C11159",
            "MetaCyc: TIRON"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -292.85,
        "deltagerr": 1.97,
        "formula": "C6H4Na2O8S2",
        "id": "cpd08036",
        "inchikey": "ISWQCIVKKSOKNN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Tiron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.66;1:8:13.22;1:11:-2.66;1:16:-3.46;2:1:3.09;3:1:3.09",
        "pkb": "1:7:-6.46;1:8:-6.96",
        "smiles": "O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiram",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetramethylthioperoxydicarbonic diamide; Thiram",
            "KEGG: C11160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2S4",
        "id": "cpd08037",
        "inchikey": "KUAZQDVKQLNFPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Thiram",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CN(C)C(=S)SSC(=S)N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homidium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethidium bromide; Homidium bromide",
            "KEGG: C11161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.46,
        "deltagerr": 3.22,
        "formula": "C21H20BrN3",
        "id": "cpd08038",
        "inchikey": "ZMMJGEGLRURXTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Homidium bromide",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-8.00",
        "pkb": "1:20:3.63;1:24:0.95",
        "smiles": "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Methoxyhydnocarpin-D",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Methoxyhydnocarpin-D",
            "KEGG: C11162"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -217.12,
        "deltagerr": 4.65,
        "formula": "C26H21O10",
        "id": "cpd08039",
        "inchikey": "NIOAGUZTTGFPGK-ILBGXUMGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "5'-Methoxyhydnocarpin-D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:8.17;1:29:6.58;1:32:9.92;1:35:14.56",
        "pkb": "1:17:-5.22;1:20:-5.72;1:27:-4.81;1:28:-7.68;1:29:-6.37;1:31:-4.35;1:32:-5.10;1:35:-2.99",
        "smiles": "COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc(OC)c3O[C@@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "INF271",
        "abstract_compound": null,
        "aliases": [
            "Name: INF271; N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea",
            "KEGG: C11163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.88,
        "deltagerr": 2.13,
        "formula": "C18H16N2O2",
        "id": "cpd08040",
        "inchikey": "ISADADAHPHHLEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "INF271",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.93;1:13:10.74",
        "pkb": "1:14:-5.30;1:21:-4.65",
        "smiles": "COc1ccccc1NC(=O)Nc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CCCP",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-chlorophenyl)hydrazonomalononitrile; CCCP; Carbonyl cyanide m-chlorophenyl hydrazone; Carbonylcyanide-3-chlorophenylhydrazone; carbonylcyanide m-chlorophenylhydrazone",
            "EcoCyc: CPD-7970",
            "KEGG: C11164",
            "MetaCyc: CPD-7970"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 87.54,
        "deltagerr": 10.4,
        "formula": "C9H4ClN4",
        "id": "cpd08041",
        "inchikey": "ZQESNIMXKSFCPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "CCCP",
        "notes": [
            "GC"
        ],
        "pka": "1:3:5.81",
        "pkb": "1:3:-9.19;1:6:-1.98",
        "smiles": "N#CC(C#N)=N[N-]c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiolactomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-thiolactomycin; (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,3-dihydrothiophen-3-one; (R)-(+)-thiolactomycin; Thiolactomycin; antibiotic 2-200; thiolactomycin",
            "AraCyc: CPD0-1242",
            "EcoCyc: CPD0-1242",
            "KEGG: C11165",
            "MetaCyc: CPD0-1242",
            "PlantCyc: CPD0-1242"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -0.76,
        "deltagerr": 1.73,
        "formula": "C11H13O2S",
        "id": "cpd08042",
        "inchikey": "HGCGJTZCWZFGBT-XUIVZRPNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Thiolactomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:6.62",
        "pkb": "1:12:-6.12;1:14:-6.46",
        "smiles": "C=C/C(C)=C/[C@@]1(C)SC([O-])=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SDS",
        "abstract_compound": null,
        "aliases": [
            "Name: SDS; Sodicum lauryl sulfate; Sodium dodecyl sulfate; Sodium lauryl sulfate; sodium dodecyl sulfate",
            "KEGG: C11166",
            "MetaCyc: CPD-16983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.83,
        "deltagerr": 1.2,
        "formula": "C12H25NaO4S",
        "id": "cpd08043",
        "inchikey": "DBMJMQXJHONAFJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "SDS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.09;2:17:-1.45",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrabenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrabenazine",
            "KEGG: C11168"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -14.54,
        "deltagerr": 2.4,
        "formula": "C19H28NO3",
        "id": "cpd08044",
        "inchikey": "MKJIEFSOBYUXJB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Tetrabenazine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.30",
        "pkb": "1:3:7.33;1:15:-8.75;1:20:-5.78;1:21:-5.08",
        "smiles": "COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)C[NH+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfathiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Neostrepsan; Norsulfasol; Norsulfazole; Sulfathiazole; sulfathiazole",
            "KEGG: C11169",
            "MetaCyc: CPD-11285"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8N3O2S2",
        "id": "cpd08045",
        "inchikey": "NAOYTQXEYUKHJS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Sulfathiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:6.93",
        "pkb": "1:12:2.04;1:16:0.35",
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulbenicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kedacillin; Sulbenicillin; Sulfocillin; Sulpelin; alpha-sulfobenzylpenicillin; kedacillin; sulbenicillin; sulfocillin; sulpelin",
            "KEGG: C11170",
            "MetaCyc: CPD-9219"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -207.2,
        "deltagerr": 2.1,
        "formula": "C16H16N2O7S2",
        "id": "cpd08046",
        "inchikey": "JETQIUPBHQNHNZ-OAYJICASSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Sulbenicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.13;1:13:11.60;1:27:-1.09",
        "pkb": "1:15:-6.39",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium deoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium deoxycholate",
            "KEGG: C11171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39NaO4",
        "id": "cpd08047",
        "inchikey": "FHHPUSMSKHSNKW-SMOYURAASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium deoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:4.65;1:28:18.30;2:1:3.09",
        "pkb": "1:26:-0.35;1:28:-1.40",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Simazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Simazine; simazine",
            "KEGG: C11172",
            "MetaCyc: CPD-9355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.22,
        "deltagerr": 2.36,
        "formula": "C7H12ClN5",
        "id": "cpd08048",
        "inchikey": "ODCWYMIRDDJXKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Simazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.75;1:9:16.01",
        "pkb": "1:1:-2.13;1:3:4.23;1:5:-8.12;1:8:-8.41;1:9:-8.41",
        "smiles": "CCNc1nc(Cl)nc(NCC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SN-38",
        "abstract_compound": null,
        "aliases": [
            "Name: SN-38",
            "AlgaGEM: S_SN_45_38_c",
            "KEGG: C11173"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.73,
        "deltagerr": 5.05,
        "formula": "C22H20N2O5",
        "id": "cpd08049",
        "inchikey": "FJHBVJOVLFPMQE-QFIPXVFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "SN-38",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.66;1:27:11.71",
        "pkb": "1:4:-5.03;1:12:3.92;1:19:-5.49;1:26:-7.73;1:27:-4.24",
        "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Diphosinositol pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Diphosinositol pentakisphosphate; 1-diphosinositol pentakisphosphate; 1-diphospho-1D-myo-inositol (2,3,4,5,6)pentakisphosphate; 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate; 1D-myo-Inositol 1-diphosphate 2,3,4,5,6-pentakisphosphate; 1D-myo-inositol 1-diphosphate 2,3,4,5,6-pentakisphosphate; 1D-myo-inositol 1-diphosphate pentakisphosphate; D-myo-Inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate); Diphospho-myo-inositol pentakisphosphate; iphospho-myo-inositol pentakisphosphate",
            "AraCyc: CPD-11700",
            "CornCyc: CPD-11700",
            "KEGG: C11174",
            "MetaCyc: CPD-11700",
            "PlantCyc: CPD-11700"
        ],
        "charge": -12,
        "comprised_of": null,
        "deltag": -1607.64,
        "deltagerr": 2.52,
        "formula": "C6H7O27P7",
        "id": "cpd08050",
        "inchikey": "UPHPWXPNZIOZJL-UOTPTPDRSA-B",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 733.0,
        "name": "1-Diphosinositol pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:0.94;1:12:5.21;1:15:1.38;1:18:5.64;1:27:0.14;1:29:6.00;1:39:0.58;1:40:6.44",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2,4-Dinitrophenyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dinitrophenyl-S-glutathione; DNP-SG; S-(2,4-Dinitrophenyl)glutathione; S-(2,4-dinitrophenyl)glutathione",
            "AraCyc: S-24-DINITROPHENYLGLUTATHIONE",
            "BrachyCyc: S-24-DINITROPHENYLGLUTATHIONE",
            "ChlamyCyc: S-24-DINITROPHENYLGLUTATHIONE",
            "KEGG: C11175",
            "MetaCyc: S-24-DINITROPHENYLGLUTATHIONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18N5O10S",
        "id": "cpd08051",
        "inchikey": "FXEUKVKGTKDDIQ-UWVGGRQHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "S-(2,4-Dinitrophenyl)glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.48;1:26:1.58;1:28:13.70;1:31:2.83",
        "pkb": "1:21:-1.83;1:25:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodamine 6G",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodamine 6G; rhodamine 6G",
            "KEGG: C11177",
            "MetaCyc: CPD-20901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H31ClN2O3",
        "id": "cpd08052",
        "inchikey": "XFKVYXCRNATCOO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Rhodamine 6G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.72;1:29:18.72;2:1:-7.00",
        "pkb": "1:26:1.58;1:29:2.34;1:33:-6.93",
        "smiles": "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resazurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Resazurin",
            "KEGG: C11178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.12,
        "deltagerr": 3.2,
        "formula": "C12H7NO4",
        "id": "cpd08053",
        "inchikey": "PLXBWHJQWKZRKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Resazurin",
        "notes": [
            "GC"
        ],
        "pka": "1:15:6.80;1:17:4.73",
        "pkb": "1:7:-5.61;1:15:-7.63",
        "smiles": "O=c1ccc2[n+]([O-])c3ccc(O)cc3oc-2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyronine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyronine; Pyronine Y",
            "KEGG: C11179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H19ClN2O",
        "id": "cpd08054",
        "inchikey": "INCIMLINXXICKS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Pyronine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:7:-6.34;1:15:3.60",
        "smiles": "CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrimethanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrimethanil",
            "KEGG: C11180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.75,
        "deltagerr": 1.9,
        "formula": "C12H13N3",
        "id": "cpd08055",
        "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Pyrimethanil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:13.67",
        "pkb": "1:1:3.44;1:3:-1.52;1:13:-8.63",
        "smiles": "Cc1cc(C)nc(Nc2ccccc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proflavine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-diaminoacridine; Proflavine; proflavin; proflavine",
            "KEGG: C11181",
            "MetaCyc: CPD-21022"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 200.92,
        "deltagerr": 2.76,
        "formula": "C13H12N3",
        "id": "cpd08056",
        "inchikey": "WDVSHHCDHLJJJR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Proflavine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:8.32;1:15:1.71;1:16:0.56",
        "smiles": "Nc1ccc2cc3ccc(N)cc3[nH+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prochloraz",
        "abstract_compound": null,
        "aliases": [
            "Name: Prochloraz",
            "KEGG: C11182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 156.39,
        "deltagerr": 1.95,
        "formula": "C15H16Cl3N3O2",
        "id": "cpd08057",
        "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Prochloraz",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.68;1:15:-5.53;1:18:2.55",
        "smiles": "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PMEG",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-((2-Phosphonylmethoxy)ethyl)guanine; PMEG",
            "KEGG: C11184"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.72,
        "deltagerr": 2.48,
        "formula": "C8H11N5O5P",
        "id": "cpd08058",
        "inchikey": "NZVORGQIEFTOQZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "PMEG",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.00;1:17:7.91;1:18:1.34",
        "pkb": "1:4:-2.84;1:5:2.78;1:10:-0.27;1:13:-9.85;1:14:-4.40",
        "smiles": "Nc1nc(=O)c2ncn(CCOCP(=O)([O-])O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nuarimol",
        "abstract_compound": null,
        "aliases": [
            "Name: Nuarimol",
            "KEGG: C11185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 145.79,
        "deltagerr": 1.67,
        "formula": "C17H12ClFN2O",
        "id": "cpd08059",
        "inchikey": "SAPGTCDSBGMXCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Nuarimol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.13",
        "pkb": "1:15:-4.05;1:17:1.04;1:19:-3.96",
        "smiles": "OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonactin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonactin",
            "KEGG: C11186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -365.52,
        "deltagerr": 5.01,
        "formula": "C40H64O12",
        "id": "cpd08060",
        "inchikey": "RMIXHJPMNBXMBU-QIIXEHPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "Nonactin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-3.57;1:11:-6.52;1:21:-6.94;1:22:-4.00;1:28:-4.35;1:37:-7.29;1:47:-7.72;1:48:-4.77",
        "smiles": "C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neburon",
        "abstract_compound": null,
        "aliases": [
            "Name: Kloben; Neburon",
            "KEGG: C11188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.12,
        "deltagerr": 2.09,
        "formula": "C12H16Cl2N2O",
        "id": "cpd08061",
        "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Neburon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.16",
        "pkb": "1:10:-2.77",
        "smiles": "CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hoe 33342",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE; 2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole; 2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole; Hoe 33342; Hoechst 33342; hoechst 33342",
            "EcoCyc: CPD0-1939",
            "KEGG: C11189",
            "MetaCyc: CPD0-1939"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 427.24,
        "deltagerr": 4.32,
        "formula": "C27H29N6O",
        "id": "cpd08062",
        "inchikey": "PRDFBSVERLRRMY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Hoe 33342",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.37;1:21:11.27",
        "pkb": "1:5:-3.98;1:10:7.86;1:15:6.36;1:24:4.90;1:32:-4.99",
        "smiles": "CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodamine 123",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodamine 123",
            "KEGG: C11190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H17ClN2O3",
        "id": "cpd08063",
        "inchikey": "TUFFYSFVSYUHPA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Rhodamine 123",
        "notes": [
            "GC"
        ],
        "pka": "1:24:19.28;1:25:19.28;2:1:-7.00",
        "pkb": "1:24:0.73;1:25:-0.35;1:26:-6.92",
        "smiles": "COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-(Z)-Flupenthixol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-(Z)-Flupenthixol",
            "KEGG: C11191"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H26F3N2OS",
        "id": "cpd08064",
        "inchikey": "NJMYODHXAKYRHW-DVZOWYKESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "cis-(Z)-Flupenthixol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:15.59",
        "pkb": "1:22:8.03;1:27:2.33;1:30:-2.54",
        "smiles": "OCCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexpropranolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexpropranolol; R (+)-Propanolol; R-(+)-Propranolol",
            "KEGG: C11193"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 190.01,
        "deltagerr": 1.94,
        "formula": "C16H22NO2",
        "id": "cpd08065",
        "inchikey": "AQHHHDLHHXJYJD-CQSZACIVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Dexpropranolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.09",
        "pkb": "1:11:-5.24;1:15:9.67;1:19:-3.20",
        "smiles": "CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morfamquat",
        "abstract_compound": null,
        "aliases": [
            "Name: Morfamquat; Morfamquat dichloride",
            "KEGG: C11194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 374.56,
        "deltagerr": 5.91,
        "formula": "C26H36Cl2N4O4",
        "id": "cpd08066",
        "inchikey": "LVPGGWVHPIAEMC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Morfamquat",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.40;2:1:-7.00;3:1:-7.00",
        "pkb": "1:7:-3.84;1:16:-5.78;1:26:-6.37;1:30:-4.43",
        "smiles": "CC1COCC(C)N1C(=O)C[n+]1ccc(-c2cc[n+](CC(=O)N3C(C)COCC3C)cc2)cc1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mitoxantrone",
        "abstract_compound": null,
        "aliases": [
            "Name: Mitoxantrone",
            "KEGG: C11195"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 139.17,
        "deltagerr": 4.86,
        "formula": "C22H30N4O6",
        "id": "cpd08067",
        "inchikey": "KKZJGLLVHKMTCM-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Mitoxantrone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.27;1:18:10.29;1:26:15.30;1:32:15.90",
        "pkb": "1:15:-5.57;1:17:1.97;1:18:-5.57;1:20:-0.93;1:23:9.36;1:26:-2.54;1:29:8.86;1:32:-2.54",
        "smiles": "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methomyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Methomyl",
            "KEGG: C11196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.48,
        "deltagerr": 3.37,
        "formula": "C5H10N2O2S",
        "id": "cpd08068",
        "inchikey": "UHXUZOCRWCRNSJ-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Methomyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.00",
        "pkb": "1:5:0.69",
        "smiles": "CNC(=O)O/N=C(\\C)SC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melittin",
        "abstract_compound": null,
        "aliases": [
            "Name: Melitten; Melittin",
            "KEGG: C11198"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": -839.15,
        "deltagerr": 18.82,
        "formula": "C131H235N39O31",
        "id": "cpd08069",
        "inchikey": "VDXZNPDIRNWWCW-UHFFFAOYSA-T",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2849.0,
        "name": "Melittin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:10.65;1:34:-0.71;1:36:12.21;1:60:-1.31;1:63:11.64;1:90:10.20;1:150:9.73;1:187:7.83",
        "smiles": "CCC(C)C(NC(=O)C[NH3+])C(=O)NCC(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(N)=O)C(C)CC)C(C)CC)C(C)O)C(C)O)C(C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HR 810",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefpirome; HR 810",
            "KEGG: C11199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.16,
        "deltagerr": 4.96,
        "formula": "C22H22N6O5S2",
        "id": "cpd08070",
        "inchikey": "DKOQGJHPHLTOJR-WHRDSVKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "HR 810",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.57;1:9:10.81;1:23:2.67;1:25:16.64",
        "pkb": "1:20:3.54;1:21:-1.44;1:25:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lenacil",
        "abstract_compound": null,
        "aliases": [
            "Name: Lenacil",
            "KEGG: C11200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.64,
        "deltagerr": 3.74,
        "formula": "C13H18N2O2",
        "id": "cpd08071",
        "inchikey": "ZTMKADLOSYKWCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Lenacil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.45",
        "pkb": "1:10:-3.14",
        "smiles": "O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isometamidium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Isometamidium chloride",
            "KEGG: C11201"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 191.59,
        "deltagerr": 7.53,
        "formula": "C28H27ClN7",
        "id": "cpd08072",
        "inchikey": "QNZJTSGALAVCLH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Isometamidium chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00;2:12:19.97",
        "pkb": "2:1:-6.07;2:8:-1.59;2:10:10.78;2:12:-8.12;2:27:1.33",
        "smiles": "CC[n+]1c(-c2ccccc2)c2cc(N/N=N/c3cccc(C(N)=[NH2+])c3)ccc2c2ccc(N)cc21.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefclidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefclidin",
            "KEGG: C11202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26N8O6S2",
        "id": "cpd08073",
        "inchikey": "JUVHVMCKLDZLGN-TVNFHGJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "Cefclidin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.78;1:9:11.57;1:14:10.90;1:18:3.12;1:37:14.23",
        "pkb": "1:4:-1.38;1:24:0.09;1:25:-5.17",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]12)c1nsc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SCE 2787",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefozopran; SCE 2787",
            "KEGG: C11203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.46,
        "deltagerr": 5.33,
        "formula": "C19H17N9O5S2",
        "id": "cpd08074",
        "inchikey": "QDUIJCOKQCCXQY-WHJQOFBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "SCE 2787",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.57;1:9:10.53;1:23:2.74;1:25:14.24;1:29:18.89",
        "pkb": "1:11:-4.51;1:17:-6.80;1:20:0.07",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Methylaminophenol sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Methylaminophenol sulfate",
            "KEGG: C11206"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 76.14,
        "deltagerr": 1.04,
        "formula": "C14H18N2O6S",
        "id": "cpd08075",
        "inchikey": "ZVNPWFOVUDMGRP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "p-Methylaminophenol sulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.37;2:7:10.37;3:3:-3.03;3:4:1.90",
        "pkb": "1:7:-6.31;1:8:6.07;2:7:-6.31;2:8:6.07",
        "smiles": "CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenapanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenapanil; Phenapronil; Sisthane",
            "KEGG: C11207"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 100.95,
        "deltagerr": 5.23,
        "formula": "C16H20N3",
        "id": "cpd08076",
        "inchikey": "OQOULEWDDRNBSG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Fenapanil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:6.78",
        "smiles": "CCCCC(C#N)(Cn1cc[nH+]c1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rovrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Iprodione; Rovral; Rovrol",
            "KEGG: C11208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.64,
        "deltagerr": 2.94,
        "formula": "C13H13Cl2N3O3",
        "id": "cpd08077",
        "inchikey": "ONUFESLQCSAYKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Rovrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.71;1:17:13.94",
        "pkb": "1:15:-5.92;1:21:-9.84",
        "smiles": "CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefoselis",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefoselis; cefoselis; wincef",
            "KEGG: C11210",
            "MetaCyc: CPD-20701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.64,
        "deltagerr": 5.35,
        "formula": "C19H22N8O6S2",
        "id": "cpd08078",
        "inchikey": "ZINFAXPQMLDEEJ-GFVOIPPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.0,
        "name": "Cefoselis",
        "notes": [
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        "pka": "1:7:11.68;1:9:11.26;1:23:2.69;1:25:16.67;1:33:15.49",
        "pkb": "1:20:3.55;1:21:-1.41;1:25:-8.12;1:30:10.73;1:33:-2.57",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=[NH2+])n3CCO)CS[C@H]12)c1csc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NIK250",
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        "aliases": [
            "Name: NIK250",
            "KEGG: C11212"
        ],
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        "comprised_of": null,
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        "formula": "C26H27N3O4S2",
        "id": "cpd08079",
        "inchikey": "WKCXIRURXIDOND-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "NIK250",
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        "pka": "1:10:19.45",
        "pkb": "1:10:-8.97;1:18:-6.67;1:21:-7.30;1:26:5.30;1:33:4.69",
        "smiles": "CC1=C(C(=O)OCc2ccncc2)C(C2=C(C)SCCS2)C(C(=O)OCc2ccncc2)=C(C)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valspodar",
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        "aliases": [
            "Name: 3'-Keto-bmt(1)-val(2)-cyclosporin A; SDZ PSC 833; Valspodar",
            "KEGG: C11213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -249.79,
        "deltagerr": 10.14,
        "formula": "C63H111N11O12",
        "id": "cpd08080",
        "inchikey": "YJDYDFNKCBANTM-PFLYBQEGSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1213.0,
        "name": "Valspodar",
        "notes": [
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        "pka": "1:2:12.50;1:12:11.78;1:16:12.85;1:40:13.45;1:43:12.18",
        "pkb": "1:18:-2.92;1:49:-2.28;1:72:-3.99",
        "smiles": "C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiocarbohydrazide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Diamino-2-thiourea; Thiocarbohydrazide",
            "KEGG: C11214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH6N4S",
        "id": "cpd08081",
        "inchikey": "LJTFFORYSFGNCT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "Thiocarbohydrazide",
        "notes": [
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        "pka": "1:2:14.52;1:4:17.95",
        "pkb": "1:1:3.82;1:5:2.15",
        "smiles": "NNC(=S)NN",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zwittergent 3-14",
        "abstract_compound": null,
        "aliases": [
            "Name: Zwittergent 3-14",
            "KEGG: C11216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.38,
        "deltagerr": 2.52,
        "formula": "C19H41NO3S",
        "id": "cpd08083",
        "inchikey": "BHATUINFZWUDIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Zwittergent 3-14",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-0.80",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Fluorophenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-p-phenylalanine; p-Fluorophenylalanine",
            "EcoCyc: CPD0-1900",
            "KEGG: C11217",
            "MetaCyc: CPD0-1900"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.9,
        "deltagerr": 1.01,
        "formula": "C9H10FNO2",
        "id": "cpd08084",
        "inchikey": "XWHHYOYVRVGJJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "p-Fluorophenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:1.86",
        "pkb": "1:13:9.45",
        "smiles": "[NH3+]C(Cc1ccc(F)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gramicidin S",
        "abstract_compound": null,
        "aliases": [
            "Name: Gramicidin S; gramicidin S",
            "BrachyCyc: CPD-10290",
            "KEGG: C11218",
            "MetaCyc: CPD-10290"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 728.72,
        "deltagerr": 11.57,
        "formula": "C60H94N12O10",
        "id": "cpd08085",
        "inchikey": "IUAYMJGZBVDSGL-XNNAEKOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1142.0,
        "name": "Gramicidin S",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.97;1:20:11.61;1:30:12.22;1:47:12.70;1:54:13.06;1:64:12.45",
        "pkb": "1:34:9.90;1:68:9.30",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imazalil nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Imazalil nitrate",
            "KEGG: C11219"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14Cl2N3O4",
        "id": "cpd08086",
        "inchikey": "MPWYVPDJUQKMQQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Imazalil nitrate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.32;1:18:6.48;2:3:-9.94",
        "smiles": "C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FMLP OMe",
        "abstract_compound": null,
        "aliases": [
            "Name: FMLP OMe; Formylmethionyl-leucyl-phenylalanine methyl ester",
            "KEGG: C11221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 210.62,
        "deltagerr": 1.92,
        "formula": "C22H33N3O5S",
        "id": "cpd08087",
        "inchikey": "FTDSTRQDCPIBEG-FHWLQOOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "FMLP OMe",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.06;1:17:14.18;1:20:12.85",
        "pkb": "1:3:-7.69;1:8:-3.58;1:22:-1.40;1:27:-5.48",
        "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geldanamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Geldanamycin",
            "KEGG: C11222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H40N2O9",
        "id": "cpd08088",
        "inchikey": "QTQAWLPCGQOSGP-KSRBKZBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "Geldanamycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.77;1:13:13.92;1:40:15.34",
        "pkb": "1:13:-3.28;1:19:-4.48;1:24:-3.95;1:35:-3.28;1:36:-5.87",
        "smiles": "COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferbam",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferbam; Ferric dimethyldithiocarbamate",
            "KEGG: C11223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18FeN3S6",
        "id": "cpd08089",
        "inchikey": "WHDGWKAJBYRJJL-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Ferbam",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.01;2:1:5.46;3:6:2.01;4:6:2.01",
        "pkb": "",
        "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenuron",
            "KEGG: C11224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.13,
        "deltagerr": 2.16,
        "formula": "C9H12N2O",
        "id": "cpd08090",
        "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Fenuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.47",
        "pkb": "1:11:-3.17",
        "smiles": "CN(C)C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Herbimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Herbimycin; Herbimycin A",
            "KEGG: C11225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H42N2O9",
        "id": "cpd08091",
        "inchikey": "MCAHMSDENAOJFZ-BVXDHVRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "Herbimycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.81;1:34:15.31",
        "pkb": "1:18:-4.80;1:31:-3.18;1:35:-4.38;1:37:-3.69;1:39:-4.05",
        "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenarimol",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenarimol",
            "KEGG: C11226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.63,
        "deltagerr": 1.67,
        "formula": "C17H12Cl2N2O",
        "id": "cpd08092",
        "inchikey": "NHOWDZOIZKMVAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Fenarimol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.13",
        "pkb": "1:15:-4.06;1:17:1.04;1:19:-3.96",
        "smiles": "OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-ethionine; D-ethionine; Ethionine; L-ethionine; ethionine",
            "CornCyc: ETHIONINE",
            "EcoCyc: ETHIONINE",
            "KEGG: C11227",
            "MetaCyc: ETHIONINE",
            "PlantCyc: ETHIONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.63,
        "deltagerr": 0.95,
        "formula": "C6H13NO2S",
        "id": "cpd08093",
        "inchikey": "GGLZPLKKBSSKCX-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Ethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.61",
        "pkb": "1:10:9.50",
        "smiles": "CCSCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estramustine",
        "abstract_compound": null,
        "aliases": [
            "Name: Estramustine",
            "KEGG: C11228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.16,
        "deltagerr": 4.62,
        "formula": "C23H31Cl2NO3",
        "id": "cpd08094",
        "inchikey": "FRPJXPJMRWBBIH-RBRWEJTLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 439.0,
        "name": "Estramustine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.38",
        "pkb": "1:25:-0.88",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epoxiconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Epoxiconazole",
            "KEGG: C11229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.7,
        "deltagerr": 3.2,
        "formula": "C17H13ClFN3O",
        "id": "cpd08095",
        "inchikey": "ZMYFCFLJBGAQRS-ZYMOGRSISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Epoxiconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-4.40;1:15:-7.55;1:20:2.00",
        "smiles": "Fc1ccc([C@@]2(Cn3cncn3)OC2c2ccccc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epirubicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Epirubicin",
            "KEGG: C11230"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -48.26,
        "deltagerr": 6.07,
        "formula": "C27H30NO11",
        "id": "cpd08096",
        "inchikey": "AOJJSUZBOXZQNB-VTZDEGQISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "Epirubicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:9.41;1:24:8.01;1:29:14.10;1:31:12.67;1:39:13.49",
        "pkb": "1:23:-5.64;1:24:-5.68;1:29:-3.33;1:31:-3.81;1:36:-4.74;1:37:10.03;1:39:-3.40",
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Docetaxel",
        "abstract_compound": null,
        "aliases": [
            "Name: Docetaxel; Docetaxel anhydrous",
            "KEGG: C11231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -441.03,
        "deltagerr": 12.62,
        "formula": "C43H53NO14",
        "id": "cpd08097",
        "inchikey": "ZDZOTLJHXYCWBA-VCVYQWHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 807.0,
        "name": "Docetaxel",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.28;1:22:14.57;1:31:12.68;1:39:11.90;1:41:13.88",
        "pkb": "1:13:-4.19;1:18:-3.55;1:22:-3.05;1:30:-6.91;1:31:-3.78;1:39:-4.11",
        "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenylcarbazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenylcarbazide",
            "KEGG: C11232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 195.66,
        "deltagerr": 2.54,
        "formula": "C13H14N4O",
        "id": "cpd08098",
        "inchikey": "KSPIHGBHKVISFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Diphenylcarbazide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.71;1:8:12.78",
        "pkb": "1:7:-4.12;1:11:-4.12;1:18:-7.93",
        "smiles": "O=C(NNc1ccccc1)NNc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl phthalate",
            "KEGG: C11233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.28,
        "deltagerr": 1.12,
        "formula": "C10H10O4",
        "id": "cpd08099",
        "inchikey": "NIQCNGHVCWTJSM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Dimethyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-6.65;1:11:-7.30",
        "smiles": "COC(=O)c1ccccc1C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Difloxacin",
            "KEGG: C11234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.11,
        "deltagerr": 3.98,
        "formula": "C21H19F2N3O3",
        "id": "cpd08100",
        "inchikey": "NOCJXYPHIIZEHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Difloxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:5.52",
        "pkb": "1:3:-0.26;1:13:-7.98;1:22:6.99",
        "smiles": "C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclobutrazol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diclobutrazol",
            "KEGG: C11235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.74,
        "deltagerr": 2.06,
        "formula": "C15H19Cl2N3O",
        "id": "cpd08101",
        "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Diclobutrazol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.00",
        "pkb": "1:14:1.97;1:16:-7.41;1:18:-3.24",
        "smiles": "CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Niguldipine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexniguldipine; Niguldipine",
            "KEGG: C11236"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H40N3O6",
        "id": "cpd08102",
        "inchikey": "SVJMLYUFVDMUHP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "Niguldipine",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.47",
        "pkb": "1:5:9.59;1:31:-8.89;1:34:-7.27;1:37:-6.65",
        "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucuronosylestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Estradiol 17-(beta-D-glucuronide); 17beta-estradiol 17-glucosiduronate; Estradiol-17beta-glucuronide; Glucuronosylestradiol; estradiol-17beta-glucuronide; glucuronosylestradiol",
            "KEGG: C11237",
            "MetaCyc: CPD-21227"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -225.24,
        "deltagerr": 4.64,
        "formula": "C24H31O8",
        "id": "cpd08103",
        "inchikey": "MTKNDAQYHASLID-QXYWQCSFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Glucuronosylestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.81;1:7:14.76;1:9:13.28;1:10:12.23;1:20:10.32;1:31:3.63",
        "pkb": "1:3:-4.97;1:7:-3.69;1:9:-3.73;1:10:-3.95;1:11:-4.10;1:20:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GF 109203X",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisindolylmaleimide I; GF 109203X",
            "KEGG: C11238"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 86.62,
        "deltagerr": 3.81,
        "formula": "C25H25N4O2",
        "id": "cpd08104",
        "inchikey": "QMGUOJYZJKLOLH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.0,
        "name": "GF 109203X",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:16.04;1:21:9.99",
        "pkb": "1:25:-4.88;1:29:9.39",
        "smiles": "C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK 571",
        "abstract_compound": null,
        "aliases": [
            "Name: MK 571; Verlukast",
            "KEGG: C11239"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 275.43,
        "deltagerr": 2.9,
        "formula": "C26H26ClN2O3S2",
        "id": "cpd08105",
        "inchikey": "AXUZQJFHDNNPFG-UXBLZVDNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "MK 571",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:4.26",
        "pkb": "1:8:3.11;1:28:-1.60",
        "smiles": "CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rufloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rufloxacin",
            "KEGG: C11240"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H17FN3O3S",
        "id": "cpd08106",
        "inchikey": "NJCJBUHJQLFDSW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Rufloxacin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:5.33",
        "pkb": "1:4:-8.54;1:11:-6.06;1:24:6.57",
        "smiles": "CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2SCC4)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacterio-chlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacterio-chlorophyll a; Bacteriochlorophyll a; bacteriochlorophyll a; bacteriochlorophyll a (phytol)",
            "BrachyCyc: CPD-9067",
            "KEGG: C11242",
            "MetaCyc: CPD-9067"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H75MgN4O6",
        "id": "cpd08107",
        "inchikey": "DSJXIQQMORJERS-AGGZHOMASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 909.0,
        "name": "Bacterio-chlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:30:11.66;1:58:15.95",
        "pkb": "1:23:-6.76;1:36:4.73;1:40:-8.49;1:49:6.58;1:59:-7.74;1:66:-7.27",
        "smiles": "CC[C@H]1/C2=C/c3c(C)c4c5n3[Mg]n3/c(c(C)c(C(C)=O)/c3=C/C(=N2)[C@@H]1C)=C\\C1=N/C(=C\\5[C@@H](C(=O)OC)C4=O)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacterio-chlorophyll b",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacterio-chlorophyll b; Bacteriochlorophyll b; bacteriochlorophyll b",
            "KEGG: C11243",
            "MetaCyc: CPD-9091"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H73MgN4O6",
        "id": "cpd08108",
        "inchikey": "IOOQHEFLQLMYPZ-GNQFORKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 907.0,
        "name": "Bacterio-chlorophyll b",
        "notes": [
            "GC"
        ],
        "pka": "1:30:11.62;1:53:12.85;1:58:15.99",
        "pkb": "1:23:-6.78;1:36:4.77;1:49:3.67;1:59:-7.82;1:66:-7.30",
        "smiles": "C/C=C1C2=C\\c3c(C)c4c5n3[Mg]n3/c(c(C)c(C(C)=O)/c3=C/C(=N\\2)[C@@H]\\1C)=C\\C1=N/C(=C\\5[C@@H](C(=O)OC)C4=O)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etoposide glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Etoposide glucuronide; Glucuronosyletoposide",
            "KEGG: C11245"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -537.17,
        "deltagerr": 7.54,
        "formula": "C35H39O19",
        "id": "cpd08109",
        "inchikey": "URCVASXWNJQAEH-HDWVWLDDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 763.0,
        "name": "Etoposide glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:13.93;1:42:12.50;1:45:19.80;1:49:11.94;1:50:13.23;1:52:14.81;1:54:3.05",
        "pkb": "1:38:-4.33;1:40:-3.69;1:42:-3.95;1:49:-3.95;1:50:-3.73;1:52:-3.69",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Glucuronosylhyodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Glucuronosylhyodeoxycholate",
            "KEGG: C11246"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -327.85,
        "deltagerr": 7.4,
        "formula": "C30H46O10",
        "id": "cpd08110",
        "inchikey": "MAXKTGFGXCXJFY-HHUAQUJWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "6alpha-Glucuronosylhyodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.81;1:9:3.46;1:11:13.27;1:12:14.64;1:13:12.23;1:37:15.37;1:39:4.81",
        "pkb": "1:1:-4.36;1:11:-3.73;1:12:-3.69;1:13:-3.95;1:37:-2.69",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DU-6859",
        "abstract_compound": null,
        "aliases": [
            "Name: DU-6859; Sitafloxacin",
            "KEGG: C11248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H18ClF2N3O3",
        "id": "cpd08111",
        "inchikey": "PNUZDKCDAWUEGK-RDWQBYKPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "DU-6859",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:5.51",
        "pkb": "1:5:-4.13;1:17:-7.03;1:28:9.55",
        "smiles": "[NH3+][C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4C[C@@H]4F)c3c2Cl)CC12CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexane",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexane; cyclohexane; hexahydrobenzene; hexamethylene; hexanaphthene; polycyclohexane",
            "KEGG: C11249",
            "MetaCyc: CPD-8923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.07,
        "deltagerr": 1.86,
        "formula": "C6H12",
        "id": "cpd08112",
        "inchikey": "XDTMQSROBMDMFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "Cyclohexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colcemid",
        "abstract_compound": null,
        "aliases": [
            "Name: Colcemid; Demecolcine; demecolcine",
            "KEGG: C11250",
            "MetaCyc: CPD-9787",
            "PlantCyc: CPD-9787"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 97.22,
        "deltagerr": 4.88,
        "formula": "C21H26NO5",
        "id": "cpd08113",
        "inchikey": "NNJPGOLRFBJNIW-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Colcemid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.05",
        "pkb": "1:8:-4.86;1:15:-6.49;1:20:-4.40;1:22:-5.69;1:23:-5.25;1:26:9.70",
        "smiles": "C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesteryl palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholesteryl palmitate",
            "KEGG: C11251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.8,
        "deltagerr": 7.08,
        "formula": "C43H76O2",
        "id": "cpd08114",
        "inchikey": "BBJQPKLGPMQWBU-JADYGXMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Cholesteryl palmitate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroneb",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroneb",
            "KEGG: C11252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.08,
        "deltagerr": 1.7,
        "formula": "C8H8Cl2O2",
        "id": "cpd08115",
        "inchikey": "PFIADAMVCJPXSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Chloroneb",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.57;1:10:-5.19",
        "smiles": "COc1cc(Cl)c(OC)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefsulodin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefsulodin; cefsulodin",
            "KEGG: C11253",
            "MetaCyc: CPD-19296"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -170.38,
        "deltagerr": 2.83,
        "formula": "C22H19N4O8S2",
        "id": "cpd08116",
        "inchikey": "SYLKGLMBLAAGSC-QLVMHMETSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "Cefsulodin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.86;1:9:11.10;1:17:2.70;1:23:19.12;1:25:12.21;1:31:-1.37",
        "pkb": "1:26:-0.70",
        "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carmine; Carminic acid",
            "KEGG: C11254"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.02,
        "deltagerr": 4.89,
        "formula": "C22H19O13",
        "id": "cpd08117",
        "inchikey": "DGQLVPJVXFOQEV-NGOCYOHBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.0,
        "name": "Carmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:2.22;1:21:7.18;1:22:10.21;1:23:12.35;1:24:9.08;1:32:14.85;1:33:13.57;1:35:12.90",
        "pkb": "1:21:-7.30;1:22:-5.38;1:23:-5.91;1:24:-7.11;1:32:-3.64;1:33:-3.65;1:35:-3.72",
        "smiles": "Cc1c(C(=O)[O-])c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxin; carbathiin; carboxin; oxatin",
            "EcoCyc: CPD0-1366",
            "KEGG: C11255",
            "MetaCyc: CPD0-1366",
            "PlantCyc: CPD0-1366",
            "SoyCyc: CPD0-1366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.92,
        "deltagerr": 1.78,
        "formula": "C12H13NO2S",
        "id": "cpd08118",
        "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "Carboxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.24",
        "pkb": "1:12:-7.96;1:16:-2.13",
        "smiles": "CC1=C(C(=O)Nc2ccccc2)SCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calpeptin",
        "abstract_compound": null,
        "aliases": [
            "Name: Calpeptin; N-Cbz-leu-nleu-al; calpeptin",
            "EcoCyc: CPD0-1359",
            "KEGG: C11256",
            "MetaCyc: CPD0-1359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.71,
        "deltagerr": 1.7,
        "formula": "C20H30N2O4",
        "id": "cpd08119",
        "inchikey": "PGGUOGKHUUUWAF-ROUUACIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Calpeptin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.99;1:15:12.92;1:20:18.94",
        "pkb": "1:14:-3.59;1:22:-7.96",
        "smiles": "CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcein AM",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcein AM",
            "KEGG: C11257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -715.08,
        "deltagerr": 7.14,
        "formula": "C46H46N2O23",
        "id": "cpd08120",
        "inchikey": "BQRGNLJZBFXNCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 994.0,
        "name": "Calcein AM",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-4.64;1:23:-6.76;1:33:3.35;1:36:2.75;1:59:-6.36;1:63:-7.06;1:67:-7.36;1:71:-7.76",
        "smiles": "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)Cc1cc2c(cc1OC(C)=O)Oc1cc(OC(C)=O)c(CN(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)cc1C21OC(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bitertanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bitertanol",
            "KEGG: C11258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.26,
        "deltagerr": 2.27,
        "formula": "C20H23N3O2",
        "id": "cpd08121",
        "inchikey": "VGPIBGGRCVEHQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Bitertanol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.18",
        "pkb": "1:7:-5.43;1:14:1.97;1:16:-7.82;1:17:-3.59",
        "smiles": "CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bicozamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bicozamycin; Bicyclomycin; bicozamycin; bicyclomycin",
            "KEGG: C11259",
            "MetaCyc: CPD-20921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N2O7",
        "id": "cpd08122",
        "inchikey": "WOUDXEYYJPOSNE-VKZDFBPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Bicozamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.98;1:10:11.10;1:11:9.47;1:18:15.39;1:19:12.41;1:21:13.93",
        "pkb": "1:3:-4.34;1:10:-4.62;1:18:-3.11;1:19:-3.99;1:21:-3.60",
        "smiles": "C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminomethyl propanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2-methyl-1,3-propandiol; Aminomethyl propanediol",
            "KEGG: C11260"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 36.87,
        "deltagerr": 1.04,
        "formula": "C4H12NO2",
        "id": "cpd08123",
        "inchikey": "UXFQFBNBSPQBJW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "Aminomethyl propanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.42;1:7:15.12",
        "pkb": "1:5:9.48;1:6:-2.92;1:7:-2.92",
        "smiles": "CC([NH3+])(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amitrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-1,3,4-triazole; 3-Amino-1,2,4-triazole; 3-amino-1,2,4-triazole; Aminotriazole; Amitrol; Amitrole; aminotriazole",
            "EcoCyc: CPD0-1491",
            "KEGG: C11261",
            "MetaCyc: CPD0-1491",
            "PlantCyc: CPD0-1491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.77,
        "deltagerr": 1.43,
        "formula": "C2H4N4",
        "id": "cpd08124",
        "inchikey": "KLSJWNVTNUYHDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "Amitrole",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.99;1:6:18.17",
        "pkb": "1:3:2.51;1:5:-2.52;1:6:-7.51",
        "smiles": "Nc1nc[nH]n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azacitidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Azacytidine; 5-azacytidine; Azacitidine",
            "KEGG: C11262",
            "MetaCyc: CPD-15118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.88,
        "deltagerr": 1.98,
        "formula": "C8H12N4O5",
        "id": "cpd08125",
        "inchikey": "NMUSYJAQQFHJEW-KVTDHHQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Azacitidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.93;1:9:14.79;1:10:12.55;1:17:18.53",
        "pkb": "1:4:-5.47;1:7:-3.66;1:9:-2.98;1:10:-3.79;1:13:-3.48;1:15:1.96",
        "smiles": "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Benzylaminopurine; N-Benzyladenine; N6-Benzyladenine; benzyladenine",
            "AraCyc: CPD-4604",
            "CornCyc: CPD-4604",
            "KEGG: C11263",
            "MetaCyc: CPD-4604",
            "PlantCyc: CPD-4604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 223.81,
        "deltagerr": 1.17,
        "formula": "C12H11N5",
        "id": "cpd08126",
        "inchikey": "NWBJYWHLCVSVIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "N-Benzyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.28;1:7:9.87",
        "pkb": "1:4:-0.58;1:5:-7.89;1:6:4.03;1:8:-8.04",
        "smiles": "c1ccc(CNc2ncnc3[nH]cnc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-2-phenyl-4-benzopyrone; 7-Hydroxyflavone; 7-hydroxy-2-phenyl-4-benzopyrone; 7-hydroxyflavone",
            "KEGG: C11264",
            "MetaCyc: CPD-8141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.38,
        "deltagerr": 2.36,
        "formula": "C15H9O3",
        "id": "cpd08127",
        "inchikey": "MQGPSCMMNJKMHQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "7-Hydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.51",
        "pkb": "1:4:-5.37;1:10:-7.94;1:13:-7.98",
        "smiles": "O=c1cc(-c2ccccc2)oc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Azaadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Azaadenosine",
            "KEGG: C11265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.64,
        "deltagerr": 3.36,
        "formula": "C9H12N6O4",
        "id": "cpd08128",
        "inchikey": "OAUKGFJQZRGECT-UUOKFMHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "8-Azaadenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.42;1:16:17.22;1:18:13.88;1:19:14.78",
        "pkb": "1:4:-1.90;1:14:-3.87;1:15:1.23;1:16:-7.62;1:18:-3.67;1:19:-2.98",
        "smiles": "Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Bromoadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Bromoadenosine",
            "KEGG: C11266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.84,
        "deltagerr": 1.3,
        "formula": "C10H12BrN5O4",
        "id": "cpd08129",
        "inchikey": "VJUPMOPLUQHMLE-UUOKFMHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "8-Bromoadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:16:18.30;1:18:13.89;1:19:14.78",
        "pkb": "1:6:-8.64;1:7:-5.02;1:9:-3.13;1:14:-3.85;1:15:2.88;1:16:-6.60;1:18:-3.67;1:19:-2.98",
        "smiles": "Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biapenem",
        "abstract_compound": null,
        "aliases": [
            "Name: Biapenem",
            "KEGG: C11268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.11,
        "deltagerr": 3.13,
        "formula": "C15H18N4O4S",
        "id": "cpd08130",
        "inchikey": "MRMBZHPJVKCOMA-YJFSRANCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Biapenem",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.14;1:9:3.31;1:18:17.88;1:24:15.00",
        "pkb": "1:19:-1.95;1:23:-9.00;1:24:-2.80",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Virginiamycin S1",
        "abstract_compound": null,
        "aliases": [
            "Name: Virginiamycin S1; Virginiamycin factor S",
            "KEGG: C11269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H49N7O10",
        "id": "cpd08131",
        "inchikey": "FEPMHVLSLDOMQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 823.0,
        "name": "Virginiamycin S1",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.41;1:47:15.61;1:48:12.12;1:58:7.53",
        "pkb": "1:54:-6.30;1:56:2.57;1:58:-6.10",
        "smiles": "CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexane",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexane; hexane; n-Hexane; n-hexane",
            "KEGG: C11271",
            "MetaCyc: CPD-9288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.82,
        "deltagerr": 0.51,
        "formula": "C6H14",
        "id": "cpd08132",
        "inchikey": "VLKZOEOYAKHREP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Hexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluorobenzene; fluorobenzene",
            "KEGG: C11272",
            "MetaCyc: CPD-8871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.34,
        "deltagerr": 1.03,
        "formula": "C6H5F",
        "id": "cpd08133",
        "inchikey": "PYLWMHQQBFSUBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Fluorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Fc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acriflavine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acriflavine",
            "KEGG: C11273"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 221.24,
        "deltagerr": 2.88,
        "formula": "C27H26ClN6",
        "id": "cpd08134",
        "inchikey": "PEJLNXHANOHNSU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Acriflavine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "3:1:-7.00",
        "pkb": "1:7:8.32;1:15:1.71;1:16:0.56;2:15:2.35;2:16:1.21",
        "smiles": "C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3[nH+]c2c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrachlorosalicylanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3,4,5,6-tetrachlorobenzanilide; TSA; Tetrachlorosalicylanilide; tetrachlorosalicylanilide",
            "KEGG: C11274",
            "MetaCyc: CPD-20920"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.56,
        "deltagerr": 2.35,
        "formula": "C13H6Cl4NO2",
        "id": "cpd08135",
        "inchikey": "BDOBMVIEWHZYDL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Tetrachlorosalicylanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.23;1:8:4.94",
        "pkb": "1:6:-4.62;1:8:-7.98",
        "smiles": "O=C(Nc1ccccc1)c1c([O-])c(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cetrimonium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: CTAB; Cetrimonium bromide; Cetyltrimethylammonium bromide; Hexadecanyltrimethylammonium bromide; Trimethylcetylammonium bromide; cetyltrimethylammoniumbromide",
            "KEGG: C11275",
            "MetaCyc: CTAB",
            "PlantCyc: CTAB"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.1,
        "deltagerr": 2.38,
        "formula": "C19H42BrN",
        "id": "cpd08136",
        "inchikey": "LZZYPRNAOMGNLH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Cetrimonium bromide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-8.00",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ACNU",
        "abstract_compound": null,
        "aliases": [
            "Name: ACNU; Nimustine hydrochloride",
            "KEGG: C11276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14Cl2N6O2",
        "id": "cpd08137",
        "inchikey": "KPMKNHGAPDCYLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "ACNU",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.94;2:1:-7.00",
        "pkb": "1:2:-0.51;1:6:6.26;1:18:-5.37",
        "smiles": "Cc1nc(N)c(CNC(=O)N(CCCl)N=O)c[nH+]1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PMEA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-(2-Phosphonylmethoxyethyl)adenine; Adefovir; PMEA",
            "KEGG: C11277"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.31,
        "deltagerr": 1.87,
        "formula": "C8H11N5O4P",
        "id": "cpd08138",
        "inchikey": "SUPKOOSCJHTBAH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "PMEA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.55;1:16:7.91;1:17:1.35",
        "pkb": "1:4:-7.64;1:5:-1.08;1:9:3.75;1:10:-6.37;1:13:-4.49",
        "smiles": "Nc1ncnc2c1ncn2CCOCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin B1exo-8,9-epoxide-GSH",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1; Aflatoxin B1exo-8,9-epoxide-GSH",
            "KEGG: C11278"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -368.41,
        "deltagerr": 4.37,
        "formula": "C27H28N3O13S",
        "id": "cpd08139",
        "inchikey": "LYDBAPNRLUDIAS-NCQSKUNESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "Aflatoxin B1exo-8,9-epoxide-GSH",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.09;1:6:3.42;1:9:11.77;1:18:1.78;1:44:13.20",
        "pkb": "1:15:-1.83;1:16:9.31;1:44:-3.56",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C(O2)O[C@@H](SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cetrimide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cetrimide; MTAB; Myristyltrimethylaminium bromide; Tetradecyl trimethyl ammonium bromide; Tetradecyltrimethylammonium bromide",
            "KEGG: C11279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.86,
        "deltagerr": 2.28,
        "formula": "C17H38BrN",
        "id": "cpd08140",
        "inchikey": "CXRFDZFCGOPDTD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Cetrimide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-8.00",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolastatin 10",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolastatin 10",
            "KEGG: C11280"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -44.8,
        "deltagerr": 3.74,
        "formula": "C42H69N6O6S",
        "id": "cpd08141",
        "inchikey": "OFDNQWIFNXBECV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "Dolastatin 10",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.30;1:16:12.92",
        "pkb": "1:10:-1.43;1:19:-2.35;1:25:-4.17;1:26:8.03;1:39:-0.44;1:52:2.12",
        "smiles": "CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)[NH+](C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anisomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Anisomycin",
            "KEGG: C11281"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 72.49,
        "deltagerr": 2.12,
        "formula": "C14H20NO4",
        "id": "cpd08142",
        "inchikey": "YKJYKKNCCRKFSL-RDBSUJKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Anisomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.77",
        "pkb": "1:3:9.22;1:5:-3.34;1:15:-4.94;1:19:-7.55",
        "smiles": "COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azidopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Azidopine",
            "KEGG: C11282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H26F3N5O5",
        "id": "cpd08143",
        "inchikey": "SWMHKFTXBOJETC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "Azidopine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.47;1:26:14.28",
        "pkb": "1:11:-8.90;1:14:-7.29;1:17:-6.66;1:29:-1.01",
        "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc(N=[N+]=[N-])cc2)C1c1ccccc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dinitrophenylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydrazine-2,4-dinitrobenzene; 2,4-Dinitrophenylhydrazine; 2,4-dinitrophebylhydrazine; 2,4-dnph; dinitrophenylhydrazine; hydrazine, (2,4-dinitrophenyl)-",
            "KEGG: C11283",
            "MetaCyc: DINITROPHENYLHYDRAZINE",
            "PlantCyc: DINITROPHENYLHYDRAZINE",
            "SoyCyc: DINITROPHENYLHYDRAZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N4O4",
        "id": "cpd08144",
        "inchikey": "HORQAOAYAYGIBM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "2,4-Dinitrophenylhydrazine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.93",
        "pkb": "1:7:-7.33;1:8:4.21",
        "smiles": "NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indolebutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-indole-3-butanoic; 3-indolebutyric acid; 3-indolyl-gamma-butyric acid; 4-(indol-3-yl)butyric acid; IBA; Indole-3-butyric acid; Indolebutyric acid; beta-indolylbutyric acid; gamma-(indol-3-yl)butyric acid; indole-3-butanoate; indole-3-butryic acid; indole-3-butyrate; indole-3-butyric acid; indolebutyric acid",
            "AraCyc: CPD-10507",
            "KEGG: C11284",
            "MetaCyc: CPD-10507",
            "PlantCyc: CPD-10507"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 91.66,
        "deltagerr": 1.03,
        "formula": "C12H12NO2",
        "id": "cpd08145",
        "inchikey": "JTEDVYBZBROSJT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Indolebutyric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.17;1:14:4.86",
        "pkb": "",
        "smiles": "O=C([O-])CCCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tridemorph",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dimethyl-4-tridecylmorpholine; 2,6-dimethyl-4-tridecyl-morpholine; 4-tridecyl-2,6-dimethylmorpholine; Tridemorph; calixine; kalinin; kalixin; morpholine, 2,6-dimethyl-4-tridecyl-; morpholine, 2,6-dimethyl-N-tridecyl-; tridemorph",
            "KEGG: C11285",
            "MetaCyc: CPD-4505"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 389.06,
        "deltagerr": 3.08,
        "formula": "C19H40NO",
        "id": "cpd08146",
        "inchikey": "YTOPFCCWCSOHFV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Tridemorph",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:8.36;1:17:-8.38",
        "smiles": "CCCCCCCCCCCCC[NH+]1CC(C)OC(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17beta-Estriol 3-(beta-D-glucuronide)",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17beta-Estriol 3-(beta-D-glucuronide)",
            "KEGG: C11288"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -265.08,
        "deltagerr": 4.65,
        "formula": "C24H31O9",
        "id": "cpd08147",
        "inchikey": "UZKIAJMSMKLBQE-JRSYHJKYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "16alpha,17beta-Estriol 3-(beta-D-glucuronide)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.80;1:9:13.13;1:10:14.65;1:11:12.20;1:13:3.30;1:32:15.30;1:33:13.75",
        "pkb": "1:3:-4.45;1:9:-3.73;1:10:-3.69;1:11:-3.95;1:32:-3.16;1:33:-3.34",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide); Estradiol 17beta-glucuronide 3-sulfate",
            "KEGG: C11289"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -339.74,
        "deltagerr": 4.68,
        "formula": "C24H30O11S",
        "id": "cpd08148",
        "inchikey": "VRMSCBRLZUCJBX-QXYWQCSFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.0,
        "name": "17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.75;1:9:19.81;1:12:14.76;1:14:13.28;1:15:12.23;1:35:3.63",
        "pkb": "1:8:-4.97;1:12:-3.69;1:14:-3.73;1:15:-3.95;1:16:-4.10",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chlorosalicylanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chlorosalicylanilide",
            "KEGG: C11290"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 55.21,
        "deltagerr": 2.4,
        "formula": "C13H9ClNO2",
        "id": "cpd08149",
        "inchikey": "GOCQZGNVXYJCIZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "3-Chlorosalicylanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.86;1:8:6.45",
        "pkb": "1:6:-4.29;1:8:-7.02",
        "smiles": "O=C(Nc1ccccc1)c1cccc(Cl)c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylleucyl-leucyl-methioninal",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylleucyl-leucyl-methioninal",
            "KEGG: C11292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 235.87,
        "deltagerr": 1.81,
        "formula": "C19H35N3O4S",
        "id": "cpd08150",
        "inchikey": "RJWLAIMXRBDUMH-ULQDDVLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "N-Acetylleucyl-leucyl-methioninal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.60;1:3:13.09;1:12:12.43;1:20:13.87",
        "pkb": "1:8:-7.96;1:10:-3.07;1:18:-4.62;1:27:-1.74",
        "smiles": "CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGA 64251",
        "abstract_compound": null,
        "aliases": [
            "Name: CGA 64251; Etaconazole",
            "KEGG: C11293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.87,
        "deltagerr": 2.74,
        "formula": "C14H15Cl2N3O2",
        "id": "cpd08151",
        "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "CGA 64251",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-4.19;1:13:-5.06;1:16:-7.79;1:18:1.95",
        "smiles": "CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPT-11",
        "abstract_compound": null,
        "aliases": [
            "Name: CPT 11; CPT-11; Irinotecan hydrochloride",
            "KEGG: C11294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.7,
        "deltagerr": 5.87,
        "formula": "C33H39ClN4O6",
        "id": "cpd08152",
        "inchikey": "GURKHSYORGJETM-WAQYZQTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "CPT-11",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00;2:28:13.01;2:42:11.69",
        "pkb": "2:7:3.80;2:20:9.47;2:37:-5.05;2:38:-7.73;2:42:-4.24",
        "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-L4Y-amide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-leu-leu-leu-leu-tyr-amide; NAc-L4Y-amide",
            "KEGG: C11295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 373.47,
        "deltagerr": 2.83,
        "formula": "C35H58N6O7",
        "id": "cpd08153",
        "inchikey": "UDNYENJTSAIONB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 674.0,
        "name": "NAc-L4Y-amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.98;1:15:12.89;1:16:11.96;1:20:12.42;1:28:13.47;1:39:15.92;1:48:9.50",
        "pkb": "1:35:-1.77;1:48:-5.96",
        "smiles": "CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-L3Y-amide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-leu-leu-leu-tyr-amide; NAc-L3Y-amide",
            "KEGG: C11296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 291.79,
        "deltagerr": 2.29,
        "formula": "C29H47N5O6",
        "id": "cpd08154",
        "inchikey": "BYVOPVHMRPAMSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 561.0,
        "name": "NAc-L3Y-amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.66;1:4:15.92;1:13:9.50;1:21:13.39;1:25:14.13;1:33:12.10",
        "pkb": "1:13:-5.96;1:31:-3.58;1:40:-1.75",
        "smiles": "CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-LLY-amide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-leu-leu-tyr-amide; NAc-LLY-amide",
            "KEGG: C11297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 210.11,
        "deltagerr": 1.77,
        "formula": "C23H36N4O5",
        "id": "cpd08155",
        "inchikey": "XKHMCCFBVQTJKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "NAc-LLY-amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.32;1:4:15.92;1:13:9.50;1:17:14.12;1:25:13.06",
        "pkb": "1:13:-5.96;1:15:-4.29;1:23:-3.29;1:32:-1.75",
        "smiles": "CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "f-NLP-ME",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-norleucyl-leucyl-phenylalanyl-methylester; f-NLP-ME",
            "KEGG: C11298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.55,
        "deltagerr": 1.76,
        "formula": "C23H35N3O5",
        "id": "cpd08156",
        "inchikey": "CMDJMPUKVKXWBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "f-NLP-ME",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.14;1:17:14.28;1:20:12.93",
        "pkb": "1:3:-7.69;1:8:-3.53;1:22:-1.40;1:27:-5.20",
        "smiles": "CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mikamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Mikamycin A; Pristinamycin IIA; Streptogramin A; Virginiamycin M1; mikamycin A; ostreogrycin A; pristinamycin IIA; streptogramin A; virginiamycin M1",
            "KEGG: C11299",
            "MetaCyc: CPD-19911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.19,
        "deltagerr": 2.75,
        "formula": "C28H35N3O7",
        "id": "cpd08157",
        "inchikey": "DAIKHDNSXMZDCU-FQTGFAPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "Mikamycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.17;1:29:15.59;1:34:14.69",
        "pkb": "1:9:-7.20;1:18:-2.91;1:30:-0.16;1:34:-2.93",
        "smiles": "C/C1=C\\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soraphen A",
        "abstract_compound": null,
        "aliases": [
            "Name: Soraphen A",
            "KEGG: C11300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H44O8",
        "id": "cpd08158",
        "inchikey": "WPMGNXPRKGXGBO-OFQQMTDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "Soraphen A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:13.82;1:33:10.60",
        "pkb": "1:15:-4.05;1:22:-3.36;1:24:-4.87;1:26:-4.43;1:31:-7.16;1:33:-4.72;1:34:-3.61",
        "smiles": "CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)/C=C/[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfoglycolithocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycolithocholate 3-sulfate; N-(3'-sulfooxy-5beta-cholan-24-oyl)glycine; Sulfoglycolithocholate; Sulfolithocholylglycine; glycolithocholate 3-sulfate; glycolithocholate-3-sulfate; sulfoglycolithocholate; sulfolithocholylglycine",
            "KEGG: C11301",
            "MetaCyc: GLYCOLITHOCHOLATE-3-SULFATES"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -231.39,
        "deltagerr": 7.26,
        "formula": "C26H41NO7S",
        "id": "cpd08159",
        "inchikey": "FHXBAFXQVZOILS-OETIFKLTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "Sulfoglycolithocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:15.95;1:33:-1.10;1:35:3.77",
        "pkb": "1:27:-1.71",
        "smiles": "C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Octyl GSH",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Octyl GSH; S-Octyl glutathione",
            "KEGG: C11302"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 104.13,
        "deltagerr": 1.44,
        "formula": "C18H32N3O6S",
        "id": "cpd08160",
        "inchikey": "MJWCZWAVSJZQNL-KBPBESRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "S-Octyl GSH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.71;1:18:3.76;1:24:12.55;1:28:1.81",
        "pkb": "1:9:-1.83;1:16:9.31",
        "smiles": "CCCCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Decyl GSH",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Decyl GSH; S-Decyl glutathione; S-decylglutathione",
            "KEGG: C11303",
            "MetaCyc: CPD-21217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 146.45,
        "deltagerr": 1.54,
        "formula": "C20H36N3O6S",
        "id": "cpd08161",
        "inchikey": "XAAOGZMKEJNHLW-HOTGVXAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "S-Decyl GSH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.71;1:18:3.76;1:24:12.55;1:28:1.81",
        "pkb": "1:9:-1.83;1:16:9.31",
        "smiles": "CCCCCCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(PGA1)-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(PGA1)-glutathione",
            "KEGG: C11304"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 133.98,
        "deltagerr": 2.59,
        "formula": "C30H47N3O10S",
        "id": "cpd08162",
        "inchikey": "HXBAELAEMDXAJM-OTMUHFDOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 641.0,
        "name": "S-(PGA1)-glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.68;1:22:4.44;1:27:12.40;1:38:1.81;1:40:14.53;1:44:3.62",
        "pkb": "1:15:-1.63;1:37:9.31",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)C1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triphenyltetrazolium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-Triphenyltetrazolium chloride; Triphenyltetrazolium chloride",
            "KEGG: C11305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.49,
        "deltagerr": 2.79,
        "formula": "C19H15ClN4",
        "id": "cpd08163",
        "inchikey": "PKDBCJSWQUOKDO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Triphenyltetrazolium chloride",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:9:-2.31",
        "smiles": "[Cl-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylleucyl-leucyl-norleucinal",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylleucyl-leucyl-norleucinal",
            "KEGG: C11306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 249.81,
        "deltagerr": 1.68,
        "formula": "C20H37N3O4",
        "id": "cpd08164",
        "inchikey": "FMYKJLXRRQTBOR-BZSNNMDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Acetylleucyl-leucyl-norleucinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.95;1:3:13.17;1:12:12.49;1:20:13.91",
        "pkb": "1:8:-7.96;1:10:-3.07;1:18:-4.62;1:27:-1.74",
        "smiles": "CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cetylpyridinium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cetylpyridinium chloride",
            "KEGG: C11307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 434.62,
        "deltagerr": 1.94,
        "formula": "C21H40ClNO",
        "id": "cpd08165",
        "inchikey": "NFCRBQADEGXVDL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Cetylpyridinium chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:-7.00;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chymostatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chymostatin",
            "KEGG: C11308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.68,
        "deltagerr": 4.17,
        "formula": "C31H41N7O6",
        "id": "cpd08166",
        "inchikey": "MRXDGVXSWIXTQL-HYHFHBMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "Chymostatin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:3.41;1:14:14.90;1:25:12.28;1:33:12.92",
        "pkb": "1:21:-1.53;1:24:10.99",
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C1CCNC(=[NH2+])N1)C(=O)N[C@H](C=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcimycin; Ionophore A23187",
            "KEGG: C11309"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.07,
        "deltagerr": 4.84,
        "formula": "C29H36N3O6",
        "id": "cpd08167",
        "inchikey": "HIYAVKIYRIFSCZ-CVXKHCKVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.0,
        "name": "Calcimycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.77;1:27:18.48;1:30:4.16;1:35:13.96",
        "pkb": "1:5:-4.22;1:12:-5.17;1:24:0.13;1:27:1.68",
        "smiles": "CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyperquat",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-phenylpyridinium; Cyperquat; N-Methyl-4-phenylpyridine",
            "KEGG: C11310"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 190.79,
        "deltagerr": 1.56,
        "formula": "C12H12N",
        "id": "cpd08168",
        "inchikey": "FMGYKKMPNATWHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Cyperquat",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[n+]1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligomycin A",
            "KEGG: C11311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -284.99,
        "deltagerr": 4.63,
        "formula": "C45H74O11",
        "id": "cpd08169",
        "inchikey": "MNULEGDCPYONBU-WMBHJXFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 790.0,
        "name": "Oligomycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.66;1:37:14.40;1:39:12.29;1:42:13.94;1:46:14.85",
        "pkb": "1:4:-2.55;1:8:-4.06;1:37:-3.40;1:39:-3.97;1:42:-3.08;1:46:-3.03;1:54:-4.93",
        "smiles": "CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligomycin B",
            "KEGG: C11312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -318.27,
        "deltagerr": 4.62,
        "formula": "C45H72O12",
        "id": "cpd08170",
        "inchikey": "QPRQJOHKNJIMGN-UXAQBZNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 804.0,
        "name": "Oligomycin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.66;1:6:18.91;1:37:14.40;1:39:12.29;1:42:13.94;1:46:14.85",
        "pkb": "1:4:-2.55;1:37:-3.40;1:39:-3.97;1:42:-3.08;1:46:-3.03;1:54:-4.41",
        "smiles": "CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@]1(O[C@H](C[C@H](C)O)[C@H](C)CC1=O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligomycin C",
            "KEGG: C11313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -245.53,
        "deltagerr": 4.66,
        "formula": "C45H74O10",
        "id": "cpd08171",
        "inchikey": "CMMLZMMKTYEOKV-JEKNLLRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 774.0,
        "name": "Oligomycin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.67;1:37:14.88;1:41:13.96;1:45:14.43",
        "pkb": "1:4:-2.55;1:8:-4.06;1:37:-3.01;1:41:-3.08;1:45:-3.03;1:53:-4.93",
        "smiles": "CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rutamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligomycin D; Rutamycin",
            "KEGG: C11314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -283.0,
        "deltagerr": 4.58,
        "formula": "C44H72O11",
        "id": "cpd08172",
        "inchikey": "LVWVMRBMGDJZLM-WXPRFNGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 776.0,
        "name": "Rutamycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.66;1:37:14.40;1:41:13.94;1:45:14.85;1:55:12.29",
        "pkb": "1:4:-2.55;1:8:-4.06;1:37:-3.40;1:41:-3.08;1:45:-3.03;1:52:-4.93;1:55:-3.97",
        "smiles": "CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@@H]2C[C@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)O[C@H](CC1)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(p-Azidophenacyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(4-Azidophenacyl)glutathione; S-(p-Azidophenacyl)glutathione",
            "KEGG: C11315"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N6O7S",
        "id": "cpd08173",
        "inchikey": "POHHFIIXXRDDJW-STQMWFEESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "S-(p-Azidophenacyl)glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.00;1:10:14.71;1:15:1.80;1:17:14.07;1:21:3.54",
        "pkb": "1:14:9.31",
        "smiles": "[N-]=[N+]=Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetraphenylarsonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetraphenylarsonium",
            "KEGG: C11316"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H20As",
        "id": "cpd08174",
        "inchikey": "PJMJFVQKDBRMIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Tetraphenylarsonium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc([As+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DAMGO",
        "abstract_compound": null,
        "aliases": [
            "Name: (D-Ala(2)-mephe(4)-gly-ol(5))enkephalin; DAMGO; Tyr-D-Ala-Gly-MePhe-Gly-ol",
            "KEGG: C11318"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 203.43,
        "deltagerr": 2.65,
        "formula": "C26H36N5O6",
        "id": "cpd08175",
        "inchikey": "HPZJMUBDEAMBFI-WTNAPCKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "DAMGO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:12:12.33;1:15:13.01;1:21:15.02;1:24:15.68",
        "pkb": "1:7:-5.96;1:10:7.73;1:24:-2.54;1:25:-4.63;1:37:-3.78",
        "smiles": "C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dinitrosalicylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dinitrosalicylic acid",
            "KEGG: C11319"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H2N2O7",
        "id": "cpd08176",
        "inchikey": "LWFUFLREGJMOIZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "3,5-Dinitrosalicylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:4.54;1:8:1.57",
        "pkb": "1:6:-8.24",
        "smiles": "O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ornithine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ornithine hydrochloride",
            "KEGG: C11320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.17,
        "deltagerr": 0.63,
        "formula": "C5H13ClN2O2",
        "id": "cpd08177",
        "inchikey": "GGTYBZJRPHEQDG-PGMHMLKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "D-Ornithine hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:2.67;2:1:-7.00",
        "pkb": "1:8:10.29;1:9:9.44",
        "smiles": "[Cl-].[NH3+]CCC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CHAPS",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate; 3-[(3-cholamidopropyl)-dimethylammonio]-1-propane-sulfonate; 3-[(3-cholamidopropyl)dimethylammonium]-1-propansulfonate; CHAPS",
            "EcoCyc: CPD0-1088",
            "KEGG: C11321",
            "MetaCyc: CPD0-1088",
            "PlantCyc: CPD0-1088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -175.02,
        "deltagerr": 7.47,
        "formula": "C32H58N2O7S",
        "id": "cpd08178",
        "inchikey": "UMCMPZBLKLEWAF-BCTGSCMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "CHAPS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.50;1:34:18.30;1:40:-0.81",
        "pkb": "1:31:-0.01;1:33:-0.46;1:34:-1.64;1:35:-1.16",
        "smiles": "C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole",
            "KEGG: C11322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8HCl4F3N2",
        "id": "cpd08179",
        "inchikey": "QLKDMIUEWFNEPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:8.68",
        "pkb": "1:7:2.21",
        "smiles": "FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chromotropic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dihydroxynaphthalene-2,7-disulfonic acid; Chromotropic acid",
            "KEGG: C11323"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -283.03,
        "deltagerr": 2.75,
        "formula": "C10H6O8S2",
        "id": "cpd08180",
        "inchikey": "HLVXFWDLRHCZEI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Chromotropic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:7.85;1:12:9.00;1:17:-2.95;1:20:-2.19",
        "pkb": "1:11:-6.23;1:12:-6.23",
        "smiles": "O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(3,3-DMA)chrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(3,3-DMA)chrysin; 6-(3,3-Dimethylallyl)chrysin",
            "KEGG: C11324"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.02,
        "deltagerr": 2.54,
        "formula": "C20H17O4",
        "id": "cpd08181",
        "inchikey": "SIXNWJHCSFYZBN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "6-(3,3-DMA)chrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.00;1:19:6.39",
        "pkb": "1:10:-5.38;1:17:-8.09;1:18:-6.43;1:19:-7.74",
        "smiles": "CC(C)=CCc1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-(3,3-DMA)chrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(3,3-DMA)chrysin; 8-(3,3-Dimethylallyl)chrysin",
            "KEGG: C11325"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.02,
        "deltagerr": 2.54,
        "formula": "C20H17O4",
        "id": "cpd08182",
        "inchikey": "WVBTWALEDCJRKA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "8-(3,3-DMA)chrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.13;1:19:6.41",
        "pkb": "1:10:-5.39;1:17:-8.09;1:18:-6.38;1:19:-7.74",
        "smiles": "CC(C)=CCc1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ANS",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Anilino-8-naphthalenesulfonate; 8-Anilino-1-naphthalene sulfonic acid; 8-Anilinonaphthalene-1-sulfonate; 8-anilino-1-naphthalenesulfonate; 8-anilino-1-naphthalenesulfonic acid; 8-anilinonaphthalene-1-sulfonate; 8-anilinonaphthalenesulfonate; ANS",
            "EcoCyc: CPD-13245",
            "KEGG: C11326",
            "MetaCyc: CPD-13245",
            "SoyCyc: CPD-13245"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.22,
        "deltagerr": 2.75,
        "formula": "C16H12NO3S",
        "id": "cpd08183",
        "inchikey": "FWEOQOXTVHGIFQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "ANS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.91;1:21:-2.03",
        "pkb": "1:11:-0.08",
        "smiles": "O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pyridyl hydroxymethane sulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyridyl hydroxymethane sulfonic acid",
            "KEGG: C11327"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.57,
        "deltagerr": 1.63,
        "formula": "C6H6NO4S",
        "id": "cpd08184",
        "inchikey": "ABQCCSJVPWLMPL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "2-Pyridyl hydroxymethane sulfonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:17.33;1:10:-2.89",
        "pkb": "1:5:3.82",
        "smiles": "O=S(=O)([O-])COc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucyl-leucyl-norleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucyl-leucyl-norleucine",
            "KEGG: C11328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 207.77,
        "deltagerr": 1.4,
        "formula": "C18H35N3O4",
        "id": "cpd08185",
        "inchikey": "YBCFQECBCPDLII-NFOMZHRRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Leucyl-leucyl-norleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.47;1:12:12.88;1:25:3.85",
        "pkb": "1:10:-3.05;1:18:-4.07;1:20:8.13",
        "smiles": "CCCCC(NC(=O)C(CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-AAA-ME",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-ala-ala-ala-methylester; NAc-AAA-ME",
            "KEGG: C11329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.64,
        "deltagerr": 1.46,
        "formula": "C12H21N3O5",
        "id": "cpd08186",
        "inchikey": "FKSWBCPVKXRWMC-FXQIFTODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "NAc-AAA-ME",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.90;1:10:13.79;1:15:12.61",
        "pkb": "1:3:-7.69;1:8:-4.18;1:13:-5.24;1:19:-1.93",
        "smiles": "COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-LLY",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-leu-leu-tyr; NAc-LLY",
            "KEGG: C11330"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 150.73,
        "deltagerr": 1.63,
        "formula": "C23H34N3O6",
        "id": "cpd08187",
        "inchikey": "UOLJNXIDIXAGKF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "NAc-LLY",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.49;1:4:3.80;1:12:9.50;1:16:13.56;1:24:14.35",
        "pkb": "1:12:-5.96;1:22:-3.58;1:31:-1.75",
        "smiles": "CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LLY",
        "abstract_compound": null,
        "aliases": [
            "Name: LLY; Leu-leu-tyr",
            "KEGG: C11331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 170.1,
        "deltagerr": 1.42,
        "formula": "C21H33N3O5",
        "id": "cpd08188",
        "inchikey": "UCNNZELZXFXXJQ-BZSNNMDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "LLY",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.27;1:4:3.55;1:12:9.52;1:16:12.80",
        "pkb": "1:12:-5.96;1:14:-4.24;1:22:-3.19;1:24:8.11",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucyl-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-L-leucine; Leu-Leu; Leucyl-leucine",
            "KEGG: C11332",
            "MetaCyc: L-LEUCYL-L-LEUCINE",
            "PlantCyc: L-LEUCYL-L-LEUCINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.59,
        "deltagerr": 1.03,
        "formula": "C12H24N2O3",
        "id": "cpd08189",
        "inchikey": "LCPYQJIKPJDLLB-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Leucyl-leucine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.11;1:5:14.05",
        "pkb": "1:11:-3.44;1:13:8.43",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-leucyl-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-leucyl-leucine",
            "KEGG: C11333"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 107.23,
        "deltagerr": 1.15,
        "formula": "C14H25N2O4",
        "id": "cpd08190",
        "inchikey": "SQGBTKIDTKOYMS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "N-Acetyl-leucyl-leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.23;1:5:14.58;1:13:13.01",
        "pkb": "1:11:-3.62;1:20:-1.76",
        "smiles": "CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetramethylammonium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N,N-Trimethylmethanaminium chloride; Tetramethylammonium chloride",
            "KEGG: C11335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.8,
        "deltagerr": 1.98,
        "formula": "C4H12ClN",
        "id": "cpd08191",
        "inchikey": "OKIZCWYLBDKLSU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Tetramethylammonium chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "",
        "smiles": "C[N+](C)(C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mersalyl acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-hydroxymercurio-2-methoxypropylcarbamoyl)phenoxyacetic acid; Mersalyl acid; mersalyl acid; salyrganic acid",
            "AraCyc: CPD0-1313",
            "EcoCyc: CPD0-1313",
            "KEGG: C11336",
            "MetaCyc: CPD0-1313",
            "PlantCyc: CPD0-1313"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H15HgNO5",
        "id": "cpd08192",
        "inchikey": "JSYUKXVWRPINHC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "Mersalyl acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.11;1:17:3.24;1:21:16.41",
        "pkb": "1:6:-1.26;1:8:-5.83;1:13:-4.32;1:21:-2.18",
        "smiles": "COC(C[Hg])CNC(=O)c1ccccc1OCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetramisole hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-Tetramisole hydrochloride; Tetramisole hydrochloride",
            "KEGG: C11337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.17,
        "deltagerr": 2.19,
        "formula": "C11H13ClN2S",
        "id": "cpd08193",
        "inchikey": "LAZPBGZRMVRFKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Tetramisole hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00",
        "pkb": "2:3:6.98",
        "smiles": "[Cl-].c1ccc(C2CN3CCSC3=[NH+]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bornyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S,4R)-(+)-Bornyl acetate; Bornyl acetate",
            "KEGG: C11338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.7,
        "deltagerr": 6.19,
        "formula": "C12H20O2",
        "id": "cpd08194",
        "inchikey": "KGEKLUUHTZCSIP-YZRBJQDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Bornyl acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-7.00",
        "smiles": "CC(=O)O[C@H]1CC2CCC1(C)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antimycin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: Antimycin A1",
            "KEGG: C11339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.33,
        "deltagerr": 2.62,
        "formula": "C28H40N2O9",
        "id": "cpd08195",
        "inchikey": "UIFFUZWRFRDZJC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "Antimycin A1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.24;1:8:7.51;1:31:15.42",
        "pkb": "1:8:-6.46;1:16:-7.28;1:25:-6.75;1:29:-7.88;1:37:-1.87;1:39:-4.63",
        "smiles": "CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antimony potassium tartrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Antimony potassium tartrate",
            "KEGG: C11340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -200.09,
        "deltagerr": 0.35,
        "formula": "C8H10K2O15Sb2",
        "id": "cpd08196",
        "inchikey": "WBTCZEPSIIFINA-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "Antimony potassium tartrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.70;2:1:15.70;3:1:15.70;4:1:3.09;5:1:3.09;6:6:2.06;6:8:15.77;6:13:15.16;6:16:2.71",
        "pkb": "1:1:-1.80;2:1:-1.80;3:1:-1.80;6:2:-4.61;6:12:-5.22",
        "smiles": "O.O.O.O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2.[K+].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylphenylalanine beta-naphthyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-DL-phenylalanine beta-naphthyl ester; N-Acetylphenylalanine beta-naphthyl ester",
            "KEGG: C11341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.95,
        "deltagerr": 1.72,
        "formula": "C21H19NO3",
        "id": "cpd08197",
        "inchikey": "BBXRRTJNJCPGBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "N-Acetylphenylalanine beta-naphthyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.51",
        "pkb": "1:7:-7.75;1:11:-1.98",
        "smiles": "CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxolinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxolinic acid",
            "KEGG: C11342"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.48,
        "deltagerr": 1.96,
        "formula": "C13H10NO5",
        "id": "cpd08198",
        "inchikey": "KYGZCKSPAKDVKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Oxolinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:5.39",
        "pkb": "1:3:-4.28;1:12:-8.07;1:14:-6.05",
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salicylhydroxamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxybenzohydroxamic acid; N,2-dihydroxybenzamide; N,2-dihydroxybenzenecarboximidic acid; SHAM; Salicylhydroxamic acid; salicylhydroxamic acid; salicylohydroxamic acid",
            "KEGG: C11343",
            "MetaCyc: CPD-6543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.13,
        "deltagerr": 1.12,
        "formula": "C7H7NO3",
        "id": "cpd08199",
        "inchikey": "HBROZNQEVUILML-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Salicylhydroxamic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:7.96;1:10:9.30",
        "pkb": "1:7:-6.25;1:10:-5.52;1:11:-7.58",
        "smiles": "O=C(NO)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tert-Butyl methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-2-methylpropane; MTBE; Methyl tert-butyl ether; methyl tert-butyl ether; tert-Butyl methyl ether",
            "KEGG: C11344",
            "MetaCyc: CPD-19011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.86,
        "deltagerr": 1.18,
        "formula": "C5H12O",
        "id": "cpd08200",
        "inchikey": "BZLVMXJERCGZMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "tert-Butyl methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-4.14",
        "smiles": "COC(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triazolealanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4-Triazole-3-alanine; 1,2,4-triazole-3-alanine; 3-(1H-1,2,4-triazol-3-yl)alanine; Triazolealanine",
            "KEGG: C11345",
            "MetaCyc: CPD-19543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.92,
        "deltagerr": 1.42,
        "formula": "C5H8N4O2",
        "id": "cpd08201",
        "inchikey": "CAPORZWUTKSILW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Triazolealanine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:7.90;1:9:1.08",
        "pkb": "1:1:2.44;1:5:-7.95;1:10:11.28",
        "smiles": "[NH3+]C(Cc1nnc[nH]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17beta-Estriol 17-(beta-D-glucuronide)",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17beta-Estriol 17-(beta-D-glucuronide)",
            "KEGG: C11346"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -265.08,
        "deltagerr": 4.65,
        "formula": "C24H31O9",
        "id": "cpd08202",
        "inchikey": "CZGFLAQOJPXVRV-FLVROIOLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "16alpha,17beta-Estriol 17-(beta-D-glucuronide)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.81;1:7:14.86;1:9:13.23;1:10:12.23;1:12:3.55;1:31:10.32;1:33:14.12",
        "pkb": "1:7:-3.69;1:9:-3.73;1:10:-3.95;1:11:-4.38;1:31:-5.45;1:33:-3.16",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Methyl GSH",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Methyl GSH; S-Methylglutathione; S-methylglutathione; gamma-L-glutamyl-(S-methyl)-L-cysteinyl-glycine",
            "KEGG: C11347",
            "MetaCyc: S-METHYLGLUTATHIONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -43.98,
        "deltagerr": 1.25,
        "formula": "C11H18N3O6S",
        "id": "cpd08203",
        "inchikey": "QTQDDTSVRVWHMO-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "S-Methyl GSH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.58;1:15:1.81;1:17:12.39;1:21:3.81",
        "pkb": "1:9:-1.83;1:14:9.31",
        "smiles": "CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-1-Phenylethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1-Phenethyl alcohol; (S)-1-Phenylethanol; (S)-1-phenylethanol",
            "KEGG: C11348",
            "MetaCyc: S-1-PHENYLETHANOL",
            "TS_Athaliana: met333_m; met333_p; met333_r; met333_x",
            "iRS1563: M_C11348_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.89,
        "deltagerr": 0.61,
        "formula": "C8H10O",
        "id": "cpd08204",
        "inchikey": "WAPNOHKVXSQRPX-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "(S)-1-Phenylethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.81",
        "pkb": "1:8:-2.88",
        "smiles": "C[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-trans-alpha-Irone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-trans-alpha-Irone",
            "KEGG: C11350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.68,
        "deltagerr": 2.0,
        "formula": "C14H22O",
        "id": "cpd08205",
        "inchikey": "JZQOJFLIJNRDHK-SXDPYWSBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "(+)-trans-alpha-Irone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:19.83",
        "pkb": "1:14:-4.91",
        "smiles": "CC(=O)/C=C/[C@H]1C(C)=CC[C@H](C)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-Amidinostreptamine 6-phosphate",
        "abstract_compound": null,
        "aliases": null,
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H18N4O7P",
        "id": "cpd08206",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "N1-Amidinostreptamine 6-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "5,6-Dichloro-1,3-cyclohexadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dichloro-1,3-cyclohexadiene",
            "KEGG: C11352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.5,
        "deltagerr": 2.42,
        "formula": "C6H6Cl2",
        "id": "cpd08207",
        "inchikey": "JUIXSAKXHQVSIM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "5,6-Dichloro-1,3-cyclohexadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1C=CC=CC1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-3-chloropenta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-chloropenta-2,4-dienoate",
            "KEGG: C11353"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.28,
        "deltagerr": 1.1,
        "formula": "C5H4ClO3",
        "id": "cpd08208",
        "inchikey": "XZOBUTBZRFDQBU-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2-Hydroxy-3-chloropenta-2,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.62;1:8:10.10",
        "pkb": "1:8:-6.77",
        "smiles": "C=C/C(Cl)=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hchd",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-cis-hex-2,4-dienoate",
            "BiGG: 2hchd",
            "KEGG: C11354",
            "iJN746: 2hchd"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.59,
        "deltagerr": 0.46,
        "formula": "C6H7O3",
        "id": "cpd08209",
        "inchikey": "VPGPQVKJUYKKNN-AWYLAFAOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "2-Hydroxy-cis-hex-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.23;1:7:3.78",
        "pkb": "1:6:-5.90",
        "smiles": "C/C=C\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4adcho",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-4-deoxychorismate; 4-amino-4-deoxychorismate; ADC",
            "AraCyc: 4-AMINO-4-DEOXYCHORISMATE",
            "BiGG: 4adcho",
            "BrachyCyc: 4-AMINO-4-DEOXYCHORISMATE",
            "KEGG: C11355",
            "MetaCyc: 4-AMINO-4-DEOXYCHORISMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.45,
        "deltagerr": 1.89,
        "formula": "C10H10NO5",
        "id": "cpd08210",
        "inchikey": "OIUJHGOLFKDBSU-HTQZYQBOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "ADC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.80;1:15:3.01",
        "pkb": "1:4:-5.61;1:7:9.12",
        "smiles": "C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tcggrpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-cis,6-trans,10-trans-Geranylgeranyl diphosphate; 2-cis,6-trans,10-trans-geranylgeranyl diphosphate; GGDP; Geranylneryl diphosphate; di-trans,poly-cis-geranylgeranyl diphosphate; omega,E,E,Z-geranylgeranyl diphosphate; trans,trans,cis-Geranylgeranyl diphosphate; trans,trans,cis-Geranylgeranyl pyrophosphate",
            "AraCyc: CPD0-1028",
            "BiGG: ttc_ggdp",
            "ChlamyCyc: CPD0-1028",
            "KEGG: C11356",
            "MetaCyc: CPD0-1028"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -29.44,
        "deltagerr": 2.33,
        "formula": "C20H34O7P2",
        "id": "cpd08211",
        "inchikey": "OINNEUNVOZHBOX-KWBDAJKESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "trans,trans,cis-Geranylgeranyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.20;1:7:1.77;1:8:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Anaferine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Anaferine; D-(-)-Anaferine",
            "KEGG: C11358"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 240.34,
        "deltagerr": 4.2,
        "formula": "C13H26N2O",
        "id": "cpd08213",
        "inchikey": "JFMCQBGTUJUOAB-VXGBXAGGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "(-)-Anaferine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.35",
        "pkb": "1:3:10.16;1:11:9.56;1:16:-8.63",
        "smiles": "O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Nornicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Nornicotine",
            "KEGG: C11360"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 168.69,
        "deltagerr": 2.21,
        "formula": "C9H13N2",
        "id": "cpd08215",
        "inchikey": "MYKUKUCHPMASKF-SECBINFHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "(+)-Nornicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:9.92;1:9:3.12",
        "smiles": "c1cncc([C@H]2CCC[NH2+]2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylleukotriene E4",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylleukotriene E4",
            "KEGG: C11361"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 240.58,
        "deltagerr": 2.17,
        "formula": "C25H37NO6S",
        "id": "cpd08216",
        "inchikey": "BGGYAYMMFYBWEX-PJEAHERNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "N-Acetylleukotriene E4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.64;1:14:13.81;1:17:3.87;1:20:4.58",
        "pkb": "1:6:-2.99;1:33:-2.00",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H](SCC(NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BQ 485",
        "abstract_compound": null,
        "aliases": [
            "Name: BQ 485; Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp",
            "KEGG: C11362"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 404.22,
        "deltagerr": 2.79,
        "formula": "C35H43N6O5",
        "id": "cpd08217",
        "inchikey": "ZBJNAHVLKNFOPP-OJDZSJEKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "BQ 485",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.10;1:14:12.61;1:18:13.98;1:27:3.96;1:30:15.92;1:40:16.49",
        "pkb": "1:4:-0.93",
        "smiles": "CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfobromophthalein",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfobromophthalein",
            "KEGG: C11363"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -273.26,
        "deltagerr": 6.36,
        "formula": "C20H8Br4O10S2",
        "id": "cpd08218",
        "inchikey": "OHTXTCNTQJFRIG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.0,
        "name": "Sulfobromophthalein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:11.29;1:29:-3.44;1:32:11.89;1:34:-2.74",
        "pkb": "1:16:-7.03;1:27:-6.49;1:32:-6.49",
        "smiles": "O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPT-11 carboxylate form",
        "abstract_compound": null,
        "aliases": [
            "Name: CPT-11 carboxylate form; Irinotecan carboxylate",
            "KEGG: C11365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.38,
        "deltagerr": 4.57,
        "formula": "C33H40N4O7",
        "id": "cpd08219",
        "inchikey": "DCYPPLWVDXGNOW-XIFFEERXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "CPT-11 carboxylate form",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:13.43;1:27:12.78;1:43:14.93;1:44:3.00",
        "pkb": "1:7:9.47;1:16:-5.04;1:22:-4.23;1:31:3.88;1:43:-2.84",
        "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc([C@@](O)(CC)C(=O)[O-])c(CO)c(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SN-38 carboxylate form",
        "abstract_compound": null,
        "aliases": [
            "Name: SN-38 carboxylate form",
            "KEGG: C11366"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.94,
        "deltagerr": 3.62,
        "formula": "C22H21N2O6",
        "id": "cpd08220",
        "inchikey": "IRKZFHZUIBLGKU-QFIPXVFZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "SN-38 carboxylate form",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.66;1:19:9.66;1:23:14.94;1:26:13.02;1:30:3.29",
        "pkb": "1:4:-5.02;1:12:4.04;1:19:-5.49;1:23:-2.84;1:26:-4.23",
        "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc([C@@](O)(CC)C(=O)[O-])c(CO)c(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gsh-prostaglandin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: GSH-prostaglandin A1; Glutathione-prostaglandin A1 conjugate; Gsh-prostaglandin A1; PGA1-GS; Prostaglandin A1-glutathione complex",
            "KEGG: C11367"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -305.21,
        "deltagerr": 2.22,
        "formula": "C30H47N3O10S",
        "id": "cpd08221",
        "inchikey": "HXBAELAEMDXAJM-YBEJBUJJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.0,
        "name": "Gsh-prostaglandin A1",
        "notes": [
            "GC"
        ],
        "pka": "1:15:17.68;1:22:4.44;1:28:12.40;1:34:1.81;1:36:14.53;1:39:3.62",
        "pkb": "1:15:-1.63;1:40:9.31",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@@H]1CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grepafloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Grepafloxacin",
            "KEGG: C11368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.85,
        "deltagerr": 2.86,
        "formula": "C19H22FN3O3",
        "id": "cpd08222",
        "inchikey": "AIJTTZAVMXIJGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Grepafloxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:5.68",
        "pkb": "1:7:0.08;1:17:-7.01;1:20:8.86",
        "smiles": "Cc1c(F)c(N2CC[NH2+]C(C)C2)cc2c1c(=O)c(C(=O)[O-])cn2C1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluo-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluo-3",
            "KEGG: C11369"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -278.27,
        "deltagerr": 5.0,
        "formula": "C36H25Cl2N2O13",
        "id": "cpd08223",
        "inchikey": "OZLGRUXZXMRXGP-UHFFFAOYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 764.0,
        "name": "Fluo-3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:2.97;1:40:3.83;1:45:3.44;1:49:4.27;1:50:5.00",
        "pkb": "1:50:-9.34",
        "smiles": "Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3c4cc(Cl)c(=O)cc-4oc4cc([O-])c(Cl)cc34)ccc2N(CC(=O)[O-])CC(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Ethylmaleimide-S-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Ethylmaleimide-S-glutathione",
            "KEGG: C11370"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.07,
        "deltagerr": 2.54,
        "formula": "C16H21N4O8S",
        "id": "cpd08224",
        "inchikey": "VQDKPBCISILESC-UWVGGRQHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "N-Ethylmaleimide-S-glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.45;1:15:3.77;1:17:12.23;1:21:1.81",
        "pkb": "1:9:-1.83;1:14:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nafenopin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nafenopin",
            "KEGG: C11371"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 155.33,
        "deltagerr": 2.4,
        "formula": "C20H21O3",
        "id": "cpd08225",
        "inchikey": "XJGBDJOMWKAZJS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Nafenopin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:3.70",
        "pkb": "1:12:-4.91",
        "smiles": "CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ZD1694",
        "abstract_compound": null,
        "aliases": [
            "Name: ICI D1694; Raltitrexed; Tomudex; ZD1694",
            "KEGG: C11372"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -122.44,
        "deltagerr": 2.66,
        "formula": "C21H20N4O6S",
        "id": "cpd08226",
        "inchikey": "IVTVGDXNLFLDRM-HNNXBMFYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "ZD1694",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.01;1:22:15.14;1:28:3.70;1:31:4.43",
        "pkb": "1:6:-6.62;1:18:6.14;1:23:-2.28",
        "smiles": "Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RS 5139",
        "abstract_compound": null,
        "aliases": [
            "Name: RS 5139; Temocaprilat",
            "KEGG: C11373"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.4,
        "deltagerr": 2.36,
        "formula": "C21H23N2O5S2",
        "id": "cpd08227",
        "inchikey": "KZVWEOXAPZXAFB-BQFCYCMXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "RS 5139",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:4.18;1:24:3.43",
        "pkb": "1:6:7.69;1:14:-4.37",
        "smiles": "O=C([O-])CN1C[C@@H](c2cccs2)SC[C@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW1843",
        "abstract_compound": null,
        "aliases": [
            "Name: 1843U89; GW1843; folate analog 1843u89",
            "KEGG: C11374",
            "MetaCyc: CPD-12510",
            "SoyCyc: CPD-12510"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 122.11,
        "deltagerr": 3.31,
        "formula": "C27H22N4O6",
        "id": "cpd08228",
        "inchikey": "BRVFNEZMTRVUGW-QFIPXVFZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "GW1843",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.93;1:16:19.41;1:23:14.58;1:33:3.37;1:36:4.27",
        "pkb": "1:11:6.18;1:16:2.42;1:28:-2.62",
        "smiles": "Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SN38 glucuronide carboxylate form",
        "abstract_compound": null,
        "aliases": [
            "Name: SN38 glucuronide carboxylate form",
            "KEGG: C11375"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -299.64,
        "deltagerr": 3.94,
        "formula": "C28H28N2O12",
        "id": "cpd08229",
        "inchikey": "QTDOSXMJZIEEDG-CAYKMONMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "SN38 glucuronide carboxylate form",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.80;1:7:12.18;1:10:14.77;1:11:13.54;1:12:2.92;1:23:12.99;1:41:3.47",
        "pkb": "1:7:-3.95;1:10:-3.69;1:11:-3.73;1:23:-4.23;1:32:4.06",
        "smiles": "CCc1c2c(nc3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc13)-c1cc([C@@](O)(CC)C(=O)[O-])c(CO)c(=O)n1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SN-38G",
        "abstract_compound": null,
        "aliases": [
            "Name: SN-38G; SN38 glucuronide",
            "AlgaGEM: S_SN38_32_glucuronide_c",
            "EcoCyc: CPD0-2376",
            "KEGG: C11376",
            "MetaCyc: CPD0-2376"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -234.43,
        "deltagerr": 5.28,
        "formula": "C28H27N2O11",
        "id": "cpd08230",
        "inchikey": "SSJQVDUAKDRWTA-CAYKMONMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 567.0,
        "name": "SN-38G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.80;1:7:12.32;1:10:14.76;1:11:13.29;1:12:3.10;1:24:11.59",
        "pkb": "1:7:-3.95;1:10:-3.69;1:11:-3.73;1:17:-5.04;1:24:-4.24;1:33:3.96",
        "smiles": "CCc1c2c(nc3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein; alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein",
            "KEGG: C11377"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40N2O19R",
        "id": "cpd08231",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.58;1:11:14.77;1:25:13.32;1:26:12.97;1:27:12.16;1:34:2.89;1:42:12.60;1:44:13.73",
        "pkb": "1:11:-3.52;1:25:-3.65;1:26:-3.68;1:27:-3.95;1:44:-3.63",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ubidecarenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme Q10; Ubidecarenone; Ubiquinone-10; coenzyme-Q10; ubiquinone(10); ubiquinone-10",
            "BiGG: q10",
            "BrachyCyc: UBIQUINONE-10",
            "ChlamyCyc: UBIQUINONE-10",
            "KEGG: C11378",
            "MetaCyc: UBIQUINONE-10"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1015.19,
        "deltagerr": 6.48,
        "formula": "C59H90O4",
        "id": "cpd08232",
        "inchikey": "ACTIUHUUMQJHFO-UPTCCGCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 862.0,
        "name": "Ubidecarenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-6.07;1:21:-4.72",
        "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinchonidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (8alpha,9R)-Cinchonan-9-ol; Cinchonidine; cinchonidine",
            "KEGG: C11379",
            "MetaCyc: CPD-9835",
            "PlantCyc: CPD-9835"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N2O",
        "id": "cpd08233",
        "inchikey": "KMPWYEUPVWOPIM-YNRGSOABSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Cinchonidine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.88",
        "pkb": "1:7:3.86;1:13:9.15;1:21:-3.29",
        "smiles": "C=C[C@H]1C[NH+]2CCC1C[C@H]2[C@H](O)c1ccnc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apocynin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetovanillone; Apocynin",
            "KEGG: C11380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.84,
        "deltagerr": 1.14,
        "formula": "C9H10O3",
        "id": "cpd08234",
        "inchikey": "DFYRUELUNQRZTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Apocynin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.27;1:10:16.56",
        "pkb": "1:7:-6.07;1:8:-4.90;1:11:-7.40",
        "smiles": "COc1cc(C(C)=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyltropine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19NO2",
        "id": "cpd08235",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Benzoyltropine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(+)-3-Carene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-3-Carene; (+)-3-carene; (+)-Car-3-ene; (+)-car-3-ene; (+)-delta3-carene; (1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene; 3,7,7-trimethyl bicyclohept-3-ene; Isodiprene",
            "KEGG: C11382",
            "MetaCyc: CPD-8756",
            "PlantCyc: CPD-8756",
            "RiceCyc: CPD-8756",
            "SorghumCyc: CPD-8756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.02,
        "deltagerr": 2.52,
        "formula": "C10H16",
        "id": "cpd08236",
        "inchikey": "BQOFWKZOCNGFEC-BDAKNGLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-3-Carene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]2[C@H](C1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-(-)-Citronellal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-(-)-citronellal; (3S)-3,7-dimethyl-6-octenal; (S)-(-)-Citronellal; (S)-(-)-citronellal; (S)-3,7-Dimethyloct-6-enal; (S)-3,7-dimethyloct-6-enal",
            "KEGG: C11384",
            "MetaCyc: CPD-7986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.75,
        "deltagerr": 0.89,
        "formula": "C10H18O",
        "id": "cpd08238",
        "inchikey": "NEHNMFOYXAPHSD-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(S)-(-)-Citronellal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.18",
        "pkb": "1:7:-6.95",
        "smiles": "CC(C)=CCC[C@H](C)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Globotetraosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-bta1->6Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer; Globotetraosylceramide; N-Acetyl-galactosaminyl-1,6-D-galactosyl-1,4-D-galactosyl-1,4-D- glucosylceramide; N-Acetyl-galactosaminyl-1,6-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; N-acetyl-galactosaminyl-1,6-D-galactosyl-1,4-D-galactosyl-1,4-D- glucosylceramide; globotetraosylceramide",
            "KEGG: C11385; G10525",
            "MetaCyc: GLOBOTETRAOSYLCERAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd08239",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1032.0,
        "name": "Globotetraosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.06;1:44:12.40;1:56:13.91;1:59:11.63;1:67:13.48;1:70:12.79;1:71:14.38",
        "pkb": "1:10:1.85;1:44:-3.95;1:56:-3.69;1:59:-3.95;1:67:-3.69;1:70:-3.95;1:71:-3.68",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Citronellol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3,7-Dimethyloct-6-en-1-ol; (-)-Citronellol; (-)-beta-citronellol; (3S)-3,7-dimethyloct-6-en-1-ol; (3S)-citronellol; (S)-(-)-citronellol; citronellol",
            "KEGG: C11386",
            "MetaCyc: CPD-7980",
            "PlantCyc: CPD-7980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.12,
        "deltagerr": 0.85,
        "formula": "C10H20O",
        "id": "cpd08240",
        "inchikey": "QMVPMAAFGQKVCJ-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "(-)-Citronellol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.11",
        "pkb": "1:7:-1.88",
        "smiles": "CC(C)=CCC[C@H](C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4R)-(-)-Fenchone",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,4R)-(-)-Fenchone"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd08241",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(1S,4R)-(-)-Fenchone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(+)-Linalool",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Linalool; (+)-linalool; (3S)-Linalool; (3S)-linalool; (S)-(+)-Linalool; (S)-(+)-linalool",
            "AraCyc: CPD-8997",
            "BrachyCyc: CPD-8997",
            "CornCyc: CPD-8997",
            "KEGG: C11389",
            "MetaCyc: CPD-8997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.22,
        "deltagerr": 0.92,
        "formula": "C10H18O",
        "id": "cpd08243",
        "inchikey": "CDOSHBSSFJOMGT-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(+)-Linalool",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.46",
        "pkb": "1:11:-1.29",
        "smiles": "C=C[C@@](C)(O)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Menthone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1S,4R)-menthone; (+)-Menthone; (+)-menthone; (1S,4R)-p-menthan-3-one; (2R,5S)-2-isopropyl-5-methylcyclohexanone",
            "KEGG: C11390",
            "MetaCyc: CPD-10102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.34,
        "deltagerr": 1.76,
        "formula": "C10H18O",
        "id": "cpd08244",
        "inchikey": "NFLGAXVYCFJBMK-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(+)-Menthone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-7.42",
        "smiles": "CC(C)[C@H]1CC[C@H](C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-(+)-alpha-Phellandrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-phellandrene; (S)-(+)-alpha-Phellandrene",
            "KEGG: C11391",
            "MetaCyc: CPD-18812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 182.0,
        "deltagerr": 1.8,
        "formula": "C10H16",
        "id": "cpd08245",
        "inchikey": "OGLDWXZKYODSOB-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(S)-(+)-alpha-Phellandrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H](C(C)C)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-beta-Phellandrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-Phellandrene; (-)-beta-phellandrene; (4S)-beta-phellandrene; beta-phellandrene",
            "KEGG: C11392",
            "MetaCyc: CPD-8768",
            "PlantCyc: CPD-8768",
            "RiceCyc: CPD-8768",
            "SorghumCyc: CPD-8768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.66,
        "deltagerr": 1.64,
        "formula": "C10H16",
        "id": "cpd08246",
        "inchikey": "LFJQCDVYDGGFCH-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(-)-beta-Phellandrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C=C[C@@H](C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(L)-alpha-Terpineol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(4S)-alpha-terpineol; (-)-alpha-Terpineol; (-)-alpha-terpineol; (L)-alpha-Terpineol",
            "AraCyc: CPD-4887",
            "KEGG: C11393",
            "MaizeCyc: CPD-4887",
            "MetaCyc: CPD-4887",
            "PlantCyc: CPD-4887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.2,
        "deltagerr": 1.57,
        "formula": "C10H18O",
        "id": "cpd08247",
        "inchikey": "WUOACPNHFRMFPN-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(L)-alpha-Terpineol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.40",
        "pkb": "1:11:-0.87",
        "smiles": "CC1=CC[C@@H](C(C)(C)O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Chrysanthenone",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O",
        "id": "cpd08248",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(+)-Chrysanthenone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(4R,6R)-cis-Carveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-cis-carveol; (4R,6R)-cis-Carveol; (4R,6R)-cis-carveol; cis-p-mentha-6,8-dien-2-ol",
            "KEGG: C11395",
            "MetaCyc: CPD-10050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.23,
        "deltagerr": 1.51,
        "formula": "C10H16O",
        "id": "cpd08249",
        "inchikey": "BAVONGHXFVOKBV-NXEZZACHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(4R,6R)-cis-Carveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.21",
        "pkb": "1:8:-1.40",
        "smiles": "C=C(C)[C@@H]1CC=C(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2R,4R)-Dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Dihydrocarveol; (-)-dihydrocarveol; (1R,2R,4R)-Dihydrocarveol; (1R,2R,4R)-dihydrocarveol; (1R,2R,4R)-p-menth-8-en-2-ol",
            "KEGG: C11396",
            "MetaCyc: CPD-10027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08250",
        "inchikey": "KRCZYMFUWVJCLI-OPRDCNLKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1R,2R,4R)-Dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.99",
        "pkb": "1:8:-1.05",
        "smiles": "C=C(C)[C@@H]1CC[C@@H](C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2S,4R)-Neo-dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-neodihydrocarveol; (1R,2S,4R)-Neo-dihydrocarveol; (1R,2S,4R)-neo-dihydrocarveol; (1R,2S,4R)-p-menth-8-en-2-ol",
            "KEGG: C11397",
            "MetaCyc: CPD-10030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08251",
        "inchikey": "KRCZYMFUWVJCLI-BBBLOLIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1R,2S,4R)-Neo-dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.99",
        "pkb": "1:10:-1.05",
        "smiles": "C=C(C)[C@@H]1CC[C@@H](C)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,4R)-Dihydrocarvone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-dihydrocarvone; (1R,4R)-Dihydrocarvone; (1R,4R)-dihydrocarvone; (E)-dihydrocarvone; d-dihydrocarvone",
            "KEGG: C11398",
            "MetaCyc: CPD-10039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.95,
        "deltagerr": 1.78,
        "formula": "C10H16O",
        "id": "cpd08252",
        "inchikey": "AZOCECCLWFDTAP-RKDXNWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(1R,4R)-Dihydrocarvone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.42",
        "smiles": "C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2S,4R)-Iso-dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S,4R)-Iso-dihydrocarveol; (1S,2S,4R)-iso-dihydrocarveol; (1S,2S,4R)-isodihydrocarveol; (1S,2S,4R)-p-menth-8-en-2-ol",
            "KEGG: C11399",
            "MetaCyc: CPD-10029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08253",
        "inchikey": "KRCZYMFUWVJCLI-AEJSXWLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1S,2S,4R)-Iso-dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.99",
        "pkb": "1:11:-1.05",
        "smiles": "C=C(C)[C@@H]1CC[C@H](C)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2R,4R)-Neoiso-dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-isodihydrocarveol; (+)-neoisodihydrocarveol; (1S,2R,4R)-Neoiso-dihydrocarveol; (1S,2R,4R)-menth-8-en-2-ol; (1S,2R,4R)-neoiso-dihydrocarveol; (1S,2S,4R)-menth-8-en-2-ol",
            "KEGG: C11400",
            "MetaCyc: CPD-10031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08254",
        "inchikey": "KRCZYMFUWVJCLI-IVZWLZJFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1S,2R,4R)-Neoiso-dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.99",
        "pkb": "1:8:-1.05",
        "smiles": "C=C(C)[C@@H]1CC[C@H](C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4R)-Iso-dihydrocarvone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-isodihydrocarvone; (1S,4R)-Iso-dihydrocarvone; (1S,4R)-menth-8-en-2-one; (Z)-dihydrocarvone; cis-dihydrocarvone",
            "KEGG: C11401",
            "MetaCyc: CPD-10040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.95,
        "deltagerr": 1.78,
        "formula": "C10H16O",
        "id": "cpd08255",
        "inchikey": "AZOCECCLWFDTAP-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(1S,4R)-Iso-dihydrocarvone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.42",
        "smiles": "C=C(C)[C@@H]1CC[C@H](C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone; (4R,7R)-4-isopropenyl-7-methyl -2-oxo-oxepanone; (4R,7R)-4-isopropenyl-7-methyloxepan-2-one",
            "KEGG: C11402",
            "MetaCyc: CPD-10044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.61,
        "deltagerr": 1.26,
        "formula": "C10H16O2",
        "id": "cpd08256",
        "inchikey": "DNWZWUWUDAGNJB-RKDXNWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.05",
        "smiles": "C=C(C)[C@@H]1CC[C@@H](C)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone; (3S,6R)-6-isopropenyl-3-methyl-oxo-oxepanone; (3S,6R)-6-isopropenyl-3-methyloxepan-2-one",
            "KEGG: C11403",
            "MetaCyc: CPD-10068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.61,
        "deltagerr": 1.26,
        "formula": "C10H16O2",
        "id": "cpd08257",
        "inchikey": "BBKYOZJVRPOMGL-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.07",
        "smiles": "C=C(C)[C@@H]1CC[C@H](C)C(=O)OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-6-Hydroxy-3-isopropenyl-heptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-6-Hydroxy-3-isopropenyl-heptanoate",
            "KEGG: C11404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 74.52,
        "deltagerr": 0.66,
        "formula": "C10H17O3",
        "id": "cpd08258",
        "inchikey": "NQYDFAGFKCSWGI-YGPZHTELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "(3R)-6-Hydroxy-3-isopropenyl-heptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.68;1:13:4.92",
        "pkb": "1:2:-1.63",
        "smiles": "C=C(C)[C@H](CCC(C)O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-Isopropenyl-6-oxoheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Isopropenyl-6-oxoheptanoate; (3R)-3-Isopropenyl-6-oxoheptanoic acid; (3R)-3-isopropenyl-6-oxoheptanoate",
            "KEGG: C11405",
            "MetaCyc: CPD-10053"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 63.7,
        "deltagerr": 0.74,
        "formula": "C10H15O3",
        "id": "cpd08259",
        "inchikey": "NJOIWWRMLFSDTM-SECBINFHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "(3R)-3-Isopropenyl-6-oxoheptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:4.76;1:4:19.64",
        "pkb": "1:5:-7.27",
        "smiles": "C=C(C)[C@H](CCC(C)=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate",
            "KEGG: C11406"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.99,
        "deltagerr": 0.7,
        "formula": "C10H17O3",
        "id": "cpd08260",
        "inchikey": "QJXGZJIBSSFJPK-YGPZHTELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.91;1:13:4.88",
        "pkb": "1:8:-1.52",
        "smiles": "C=C(C)[C@@H](CO)CCC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Isopropenyl-6-oxoheptanoyl-CoA; (3R)-3-isopropenyl-6-oxoheptanoyl-CoA",
            "KEGG: C11407",
            "MetaCyc: CPD-10054"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -322.47,
        "deltagerr": 2.28,
        "formula": "C31H46N7O18P3S",
        "id": "cpd08261",
        "inchikey": "VMTHAXKUEKKCEY-PDQACDDGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 930.0,
        "name": "(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(C)[C@H](CCC(C)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,6S)-cis-Carveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-carveol; (4S,6S)-cis-Carveol; (4S,6S)-cis-carveol",
            "KEGG: C11408",
            "MetaCyc: CPD-10052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.23,
        "deltagerr": 1.51,
        "formula": "C10H16O",
        "id": "cpd08262",
        "inchikey": "BAVONGHXFVOKBV-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(4S,6S)-cis-Carveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.21",
        "pkb": "1:8:-1.40",
        "smiles": "C=C(C)[C@H]1CC=C(C)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-trans-Carveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-trans-Carveol; (+)-trans-carveol; (1R,5S)-carveol; (4S,6R)-trans-Carveol; (4S,6R)-trans-carveol",
            "KEGG: C11409",
            "MetaCyc: CPD-260",
            "PlantCyc: CPD-260",
            "RiceCyc: CPD-260",
            "SorghumCyc: CPD-260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.23,
        "deltagerr": 1.51,
        "formula": "C10H16O",
        "id": "cpd08263",
        "inchikey": "BAVONGHXFVOKBV-VHSXEESVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-trans-Carveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.21",
        "pkb": "1:8:-1.40",
        "smiles": "C=C(C)[C@H]1CC=C(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2S,4S)- Neoiso-dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-neoisodihydrocarveol; (1R,2S,4S)- Neoiso-dihydrocarveol; (1R,2S,4S)- neoiso-dihydrocarveol; (1R,2S,4S)-p-menth-8-en-2-ol",
            "KEGG: C11410",
            "MetaCyc: CPD-10033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08264",
        "inchikey": "KRCZYMFUWVJCLI-UTLUCORTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1R,2S,4S)- Neoiso-dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.99",
        "pkb": "1:8:-1.05",
        "smiles": "C=C(C)[C@H]1CC[C@@H](C)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2R,4S)-Iso-dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-isodihydrocarveol; (1R,2R,4S)-Iso-dihydrocarveol; (1R,2R,4S)-iso-dihydrocarveol; (1R,2R,4S)-isodihydrocarveol; (1R,2R,4S)-p-menth-8-en-2-ol",
            "KEGG: C11411",
            "MetaCyc: CPD-10032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08265",
        "inchikey": "KRCZYMFUWVJCLI-KXUCPTDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1R,2R,4S)-Iso-dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.99",
        "pkb": "1:11:-1.05",
        "smiles": "C=C(C)[C@H]1CC[C@@H](C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,4S)-Iso-dihydrocarvone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-isodihydrocarvone; (1R,4S)-Iso-dihydrocarvone; (1R,4S)-menth-8-en-2-one",
            "KEGG: C11412",
            "MetaCyc: CPD-10042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.95,
        "deltagerr": 1.78,
        "formula": "C10H16O",
        "id": "cpd08266",
        "inchikey": "AZOCECCLWFDTAP-BDAKNGLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(1R,4S)-Iso-dihydrocarvone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.42",
        "smiles": "C=C(C)[C@H]1CC[C@@H](C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2S,4S)-Dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Dihydrocarveol; (+)-dihydrocarveol; (1S,2S,4S)-Dihydrocarveol; (1S,2S,4S)-dihydrocarveol; (1S,2S,4S)-menth-8-en-2-ol",
            "KEGG: C11413",
            "MetaCyc: CPD-10026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08267",
        "inchikey": "KRCZYMFUWVJCLI-GUBZILKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1S,2S,4S)-Dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.99",
        "pkb": "1:7:-1.05",
        "smiles": "C=C(C)[C@H]1CC[C@H](C)[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone; (4S,7R)-4-isopropenyl-7-methyl-2-oxo-oxepanone; (4S,7R)-4-isopropenyl-7-methyloxepan-2-one; 4-Isopropenyl-7-methyloxepan-2-one",
            "KEGG: C11414",
            "MetaCyc: CPD-10064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.61,
        "deltagerr": 1.26,
        "formula": "C10H16O2",
        "id": "cpd08268",
        "inchikey": "DNWZWUWUDAGNJB-BDAKNGLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.05",
        "smiles": "C=C(C)[C@H]1CC[C@@H](C)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4S)-Dihydrocarvone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-dihydrocarvone; (1S,4S)-Dihydrocarvone; (1S,4S)-dihydrocarvone; (1S,4S)-menth-8-en-2-one; trans-p-menth-8-en-2-one",
            "KEGG: C11415",
            "MetaCyc: CPD-10041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.95,
        "deltagerr": 1.78,
        "formula": "C10H16O",
        "id": "cpd08269",
        "inchikey": "AZOCECCLWFDTAP-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(1S,4S)-Dihydrocarvone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.42",
        "smiles": "C=C(C)[C@H]1CC[C@H](C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2R,4S)-Neo-dihydrocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-neodihydrocarveol; (1S,2R,4S)-Neo-dihydrocarveol; (1S,2R,4S)-neo-dihydrocarveol; (1S,2R,4S)-neodihydrocarveol; (1S,2R,4S)-p-menth-8-en-2-ol",
            "KEGG: C11416",
            "MetaCyc: CPD-10034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd08270",
        "inchikey": "KRCZYMFUWVJCLI-LPEHRKFASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(1S,2R,4S)-Neo-dihydrocarveol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.99",
        "pkb": "1:8:-1.05",
        "smiles": "C=C(C)[C@H]1CC[C@H](C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-6-Hydroxy-3-isopropenyl-heptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-6-Hydroxy-3-isopropenyl-heptanoate; 6-Hydroxy-3-isopropenylheptanoate",
            "KEGG: C11417"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 74.52,
        "deltagerr": 0.66,
        "formula": "C10H17O3",
        "id": "cpd08271",
        "inchikey": "NQYDFAGFKCSWGI-GKAPJAKFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "(3S)-6-Hydroxy-3-isopropenyl-heptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.68;1:9:4.92",
        "pkb": "1:2:-1.63",
        "smiles": "C=C(C)[C@@H](CCC(C)O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone; (3S,6S)-6-isopropenyl-3-methyl-oxo-oxepanone; (3S,6S)-6-isopropenyl-3-methyloxepan-2-one",
            "KEGG: C11418",
            "MetaCyc: CPD-10069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.61,
        "deltagerr": 1.26,
        "formula": "C10H16O2",
        "id": "cpd08272",
        "inchikey": "BBKYOZJVRPOMGL-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.07",
        "smiles": "C=C(C)[C@H]1CC[C@H](C)C(=O)OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-Isopropenyl-6-oxoheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Isopropenyl-6-oxoheptanoate; (3S)-3-Isopropenyl-6-oxoheptanoic acid; (3S)-3-isopropenyl-6-oxoheptanoate",
            "KEGG: C11419",
            "MetaCyc: CPD-10063"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 63.7,
        "deltagerr": 0.74,
        "formula": "C10H15O3",
        "id": "cpd08273",
        "inchikey": "NJOIWWRMLFSDTM-VIFPVBQESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "(3S)-3-Isopropenyl-6-oxoheptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:4.76;1:4:19.64",
        "pkb": "1:5:-7.27",
        "smiles": "C=C(C)[C@@H](CCC(C)=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate",
            "KEGG: C11420"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.99,
        "deltagerr": 0.7,
        "formula": "C10H17O3",
        "id": "cpd08274",
        "inchikey": "QJXGZJIBSSFJPK-GKAPJAKFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.91;1:10:4.88",
        "pkb": "1:8:-1.52",
        "smiles": "C=C(C)[C@H](CO)CCC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Isopropenyl-6-oxoheptanoyl-CoA; (3S)-3-isopropenyl-6-oxoheptanoyl-CoA",
            "KEGG: C11421",
            "MetaCyc: CPD-10066"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -322.47,
        "deltagerr": 2.28,
        "formula": "C31H46N7O18P3S",
        "id": "cpd08275",
        "inchikey": "VMTHAXKUEKKCEY-PNPVFPMQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 930.0,
        "name": "(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(C)[C@@H](CCC(C)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenanthracene; Phenanthrene; phenanthrene",
            "KEGG: C11422",
            "MetaCyc: CPD-13485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.81,
        "deltagerr": 2.58,
        "formula": "C14H10",
        "id": "cpd08276",
        "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Phenanthrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-2H-benzo[h]chromene-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2H-benzo[h]chromene-2-carboxylate",
            "KEGG: C11425"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.0,
        "deltagerr": 2.38,
        "formula": "C14H9O4",
        "id": "cpd08277",
        "inchikey": "JHPCFHVVWPKZJP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "2-Hydroxy-2H-benzo[h]chromene-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.63;1:18:3.19",
        "pkb": "1:8:-5.09;1:15:-5.38",
        "smiles": "O=C([O-])C1(O)C=Cc2ccc3ccccc3c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate",
            "AlgaGEM: S_cis_45_4_45__40_1_39__45_Hydroxynaphth_45_2_39__45_yl_41__45_2_45_oxobut_45_3_45_enoate_c",
            "AraGEM: S_cis_45_4_45__40_1_39__45_Hydroxynaphth_45_2_39__45_yl_41__45_2_45_oxobut_45_3_45_enoate_c",
            "KEGG: C11426",
            "Maize_C4GEM: S_cis_45_4_45__40_1_39__45_Hydroxynaphth_45_2_39__45_yl_41__45_2_45_oxobut_45_3_45_enoate_c",
            "iRS1563: M_C11426_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.88,
        "deltagerr": 2.26,
        "formula": "C14H9O4",
        "id": "cpd08278",
        "inchikey": "XAFGQLAMLVMFHU-BQYQJAHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:8.47;1:18:3.10",
        "pkb": "1:6:-6.56",
        "smiles": "O=C([O-])C(=O)/C=C/c1ccc2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-2-naphthaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-naphthaldehyde",
            "AlgaGEM: S_1_45_Hydroxy_45_2_45_naphthaldehyde_c",
            "AraGEM: S_1_45_Hydroxy_45_2_45_naphthaldehyde_c",
            "KEGG: C11427",
            "Maize_C4GEM: S_1_45_Hydroxy_45_2_45_naphthaldehyde_c",
            "iRS1563: M_C11427_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.65,
        "deltagerr": 1.54,
        "formula": "C11H8O2",
        "id": "cpd08279",
        "inchikey": "OITQDWKMIPXGFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "1-Hydroxy-2-naphthaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.01",
        "pkb": "1:11:-6.10;1:13:-7.28",
        "smiles": "O=Cc1ccc2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-9(S),10(S)-Dihydrodiolphenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-9(S),10(S)-Dihydrodiolphenanthrene",
            "KEGG: C11428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.49,
        "deltagerr": 2.87,
        "formula": "C14H12O2",
        "id": "cpd08280",
        "inchikey": "MFXNBQWUTDDOKE-KBPBESRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "trans-9(S),10(S)-Dihydrodiolphenanthrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.14;1:16:14.58",
        "pkb": "1:15:-3.48;1:16:-3.48",
        "smiles": "O[C@H]1c2ccccc2-c2ccccc2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthrene-9,10-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenanthrene-9,10-oxide",
            "KEGG: C11429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.52,
        "deltagerr": 3.59,
        "formula": "C14H10O",
        "id": "cpd08281",
        "inchikey": "PXPGRGGVENWVBD-OKILXGFUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Phenanthrene-9,10-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-4.27",
        "smiles": "c1ccc2c(c1)-c1ccccc1[C@H]1O[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Phenanthrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Hydroxyphenanthrene; 9-Phenanthrol",
            "KEGG: C11430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.56,
        "deltagerr": 2.75,
        "formula": "C14H10O",
        "id": "cpd08282",
        "inchikey": "DZKIUEHLEXLYKM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "9-Phenanthrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.37",
        "pkb": "1:15:-5.61",
        "smiles": "Oc1cc2ccccc2c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthrene-1,2-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenanthrene-1,2-oxide",
            "KEGG: C11431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.17,
        "deltagerr": 3.44,
        "formula": "C14H10O",
        "id": "cpd08283",
        "inchikey": "ALTXUIJFJAHUPS-KGLIPLIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Phenanthrene-1,2-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-4.27",
        "smiles": "C1=C[C@H]2O[C@H]2c2ccc3ccccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phenanthrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxyphenanthrene; 1-Phenanthrol",
            "AlgaGEM: S_1_45_Phenanthrol_c",
            "AraGEM: S_1_45_Phenanthrol_c",
            "KEGG: C11432",
            "Maize_C4GEM: S_1_45_Phenanthrol_c",
            "iRS1563: M_C11432_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.56,
        "deltagerr": 2.75,
        "formula": "C14H10O",
        "id": "cpd08284",
        "inchikey": "GTBXZWADMKOZQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "1-Phenanthrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.57",
        "pkb": "1:15:-5.60",
        "smiles": "Oc1cccc2c1ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methoxyphenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methoxyphenanthrene",
            "AlgaGEM: S_1_45_Methoxyphenanthrene_c",
            "AraGEM: S_1_45_Methoxyphenanthrene_c",
            "KEGG: C11433",
            "Maize_C4GEM: S_1_45_Methoxyphenanthrene_c",
            "iRS1563: M_C11433_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.88,
        "deltagerr": 2.82,
        "formula": "C15H12O",
        "id": "cpd08285",
        "inchikey": "ONMKCYMMGBIVPT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "1-Methoxyphenanthrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.85",
        "smiles": "COc1cccc2c1ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2me4p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-C-Methyl-D-erythritol 4-phosphate; 2-C-methyl-D-erythritol 4-phosphate; 2-C-methyl-D-erythritol-4-phosphate; 2-C-methyl-D-erythritol4-phosphate; 2-c-methyl-d-erythritol-4-phosphate; 2-methylerylthritol 4-phosphate; MEP",
            "AraCyc: 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE",
            "BiGG: 2me4p",
            "BrachyCyc: 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE",
            "KEGG: C11434",
            "MetaCyc: 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -247.53,
        "deltagerr": 0.38,
        "formula": "C5H11O7P",
        "id": "cpd08286",
        "inchikey": "XMWHRVNVKDKBRG-UHNVWZDZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "2-C-methyl-D-erythritol4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.90;1:7:14.16;1:11:1.49;1:12:6.51;1:13:15.42",
        "pkb": "1:6:-3.61;1:7:-3.57;1:13:-3.10",
        "smiles": "C[C@](O)(CO)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4c2me",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol; 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol; 4--cytidine5-diphospho-2-C-methyl-D-erythritol; 4-diphosphocytidyl-2-C-methylerythritol; 4-diphosphocytidyl-2C-methyl-D-erythritol; CDP-ME; CDP-methyl-D-erythritol",
            "AraCyc: 4-CYTIDINE-5-DIPHOSPHO-2-C",
            "BiGG: 4c2me",
            "BrachyCyc: 4-CYTIDINE-5-DIPHOSPHO-2-C",
            "KEGG: C11435",
            "MetaCyc: 4-CYTIDINE-5-DIPHOSPHO-2-C"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -412.54,
        "deltagerr": 1.14,
        "formula": "C14H23N3O14P2",
        "id": "cpd08287",
        "inchikey": "YFAUKWZNPVBCFF-XHIBXCGHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 519.0,
        "name": "4--cytidine5-diphospho-2-C-methyl-D-erythritol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:3.20;1:21:1.82;1:24:13.83;1:25:13.01;1:30:12.39;1:32:14.38;1:33:15.44",
        "pkb": "1:3:4.34;1:24:-3.66;1:25:-3.79;1:30:-3.61;1:32:-3.57;1:33:-3.10",
        "smiles": "C[C@](O)(CO)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2p4c2me",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol; 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol; 2-phospho-4--cytidine5-diphospho-2-C-methyl-D-erythritol; 4-diphosphocytidyl-2-C-methylerythritol 2-phosphate; 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate; CDP-ME-2P; CDP-methyl-D-erylthritol 2-phosphate",
            "AraCyc: 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET",
            "BiGG: 2p4c2me",
            "BrachyCyc: 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET",
            "KEGG: C11436",
            "MetaCyc: 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -622.44,
        "deltagerr": 1.53,
        "formula": "C14H22N3O17P3",
        "id": "cpd08288",
        "inchikey": "HTJXTKBIUVFUAR-XHIBXCGHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "2-phospho-4--cytidine5-diphospho-2-C-methyl-D-erythritol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:3.20;1:21:1.90;1:24:14.09;1:25:12.47;1:30:13.22;1:33:1.06;1:34:6.18",
        "pkb": "1:3:4.33;1:24:-3.66;1:25:-3.79;1:30:-3.63",
        "smiles": "C[C@@](CO)(OP(=O)([O-])[O-])[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dxyl5p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxy-D-xylulose 5-phosphate; 1-deoxy-D-threo-pentulose 5-phosphate; 1-deoxy-D-xylulose 5-phosphate; 1-deoxy-D-xylulose5-phosphate; D-1-deoxyxylulose-5-P; DOXP; DXP; deoxyxylulose-5-phosphate",
            "AraCyc: DEOXYXYLULOSE-5P",
            "BiGG: dxyl5p",
            "BrachyCyc: DEOXYXYLULOSE-5P",
            "KEGG: C11437",
            "MetaCyc: DEOXYXYLULOSE-5P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -258.26,
        "deltagerr": 0.3,
        "formula": "C5H9O7P",
        "id": "cpd08289",
        "inchikey": "AJPADPZSRRUGHI-RFZPGFLSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "1-deoxy-D-xylulose5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.68;1:8:12.33;1:9:14.17;1:11:1.48;1:13:6.50",
        "pkb": "1:7:-7.93;1:8:-3.95;1:9:-3.58",
        "smiles": "CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-1027 Chromophore",
        "abstract_compound": null,
        "aliases": [
            "Name: C-1027; C-1027 Chromophore",
            "KEGG: C11438"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H44ClN3O13",
        "id": "cpd08290",
        "inchikey": "DGGZCXUXASNDAC-VXNBTGQKSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 845.0,
        "name": "C-1027 Chromophore",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.44;1:11:12.35;1:34:9.58;1:53:13.83;1:58:9.05",
        "pkb": "1:3:8.51;1:10:-3.52;1:11:-3.93;1:43:-3.35;1:56:7.92;1:58:-5.46",
        "smiles": "C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34OC3OC(C)(C)C([NH+](C)C)C(O)C3O)c2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deshydroxy-C-1027 chromophore",
        "abstract_compound": null,
        "aliases": [
            "Name: Deshydroxy-C-1027 chromophore",
            "KEGG: C11441"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H44ClN3O12",
        "id": "cpd08291",
        "inchikey": "WNILXTVROMRWPH-YJESNTBUSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 829.0,
        "name": "Deshydroxy-C-1027 chromophore",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.44;1:11:12.35;1:34:9.43;1:53:13.83",
        "pkb": "1:3:8.73;1:8:-6.55;1:10:-3.52;1:11:-3.93;1:43:-3.35;1:56:8.18",
        "smiles": "C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4ccc(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34OC3OC(C)(C)C([NH+](C)C)C(O)C3O)c2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatized C-1027 chromophore",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatized C-1027 chromophore",
            "KEGG: C11442"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H46ClN3O13",
        "id": "cpd08292",
        "inchikey": "SAWXMTQYIIZWNU-SLEFKVGVSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 847.0,
        "name": "Aromatized C-1027 chromophore",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.23;1:12:12.36;1:40:9.59;1:59:9.07",
        "pkb": "1:4:8.52;1:9:-6.55;1:11:-3.52;1:12:-3.93;1:49:-3.35;1:57:7.93;1:59:-5.46",
        "smiles": "C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34OC3OC(C)(C)C([NH+](C)C)C(O)C3O)c2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatized deshydroxy-C-1027 chromophore",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatized deshydroxy-C-1027 chromophore",
            "KEGG: C11443"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H46ClN3O12",
        "id": "cpd08293",
        "inchikey": "BOJUNPZGRNCNTI-JJYLQHECSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 831.0,
        "name": "Aromatized deshydroxy-C-1027 chromophore",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.23;1:12:12.36;1:40:9.43",
        "pkb": "1:4:8.73;1:9:-6.81;1:11:-3.52;1:12:-3.93;1:13:-4.51;1:49:-3.32;1:57:8.18",
        "smiles": "C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4ccc(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34OC3OC(C)(C)C([NH+](C)C)C(O)C3O)c2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne",
            "KEGG: C11445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8O2",
        "id": "cpd08294",
        "inchikey": "UHODKFMUYXVQJH-XCVCLJGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.24",
        "pkb": "1:13:-4.61;1:16:-3.99",
        "smiles": "C1#CC2OC23C=CC=C3C#C/C(C2CO2)=C\\1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Dihydroxyethyl-8,9-epoxy-enediyne",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Dihydroxyethyl-8,9-epoxy-enediyne",
            "KEGG: C11446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10O3",
        "id": "cpd08295",
        "inchikey": "VMDQGDOIIPCVIS-QNPGQJGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "4-Dihydroxyethyl-8,9-epoxy-enediyne",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.39;1:15:17.26;1:17:15.52",
        "pkb": "1:4:-3.49;1:16:-4.39;1:17:-2.97",
        "smiles": "OC[C@H](O)/C1=C/C#C[C@@H]2O[C@@]23C=CC=C3C#C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose",
            "KEGG: C11447"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -638.51,
        "deltagerr": 3.09,
        "formula": "C19H32N3O14P2",
        "id": "cpd08296",
        "inchikey": "DDUMLXJZKNWOPY-PBMWHTRASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.97;1:13:13.81;1:20:3.18;1:23:1.73;1:35:14.43;1:37:12.35",
        "pkb": "1:3:-4.31;1:13:-3.24;1:33:8.51;1:35:-3.52;1:37:-3.95",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(C)(C)[C@@H]([NH+](C)C)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoxazolinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carbonyl-CoA; 3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA; Benzoxazolinyl-CoA",
            "KEGG: C11448"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -810.68,
        "deltagerr": 4.79,
        "formula": "C32H39N8O20P3S",
        "id": "cpd08297",
        "inchikey": "TWUWGOHYNMKFRS-QLBVCIFUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 981.0,
        "name": "Benzoxazolinyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:57:9.44",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C1Oc2cc(OC)cc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])c2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-beta-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-6-deoxy-L-mannose; dTDP-4-dehydro-6-deoxy-alpha-L-mannose; dTDP-4-dehydro-6-deoxy-beta-L-mannose; dTDP-4-dehydro-alpha-L-rhamnose; dTDP-4-dehydro-beta-L-rhamnose; dTDP-4-keto-L-rhamnose; dTDP-4-oxo-6-deoxy-L-mannose; dTDP-4-oxo-6-deoxy-alpha-L-mannose; dTDP-4-oxo-6-deoxy-beta-L-mannose; dTDP-4-oxo-L-rhamnose; dTDP-4-oxo-alpha-L-rhamnose; dTDP-4-oxo-beta-L-rhamnose",
            "AraCyc: DTDP-DEOH-DEOXY-MANNOSE",
            "BiGG: dtdp4d6dm",
            "BrachyCyc: DTDP-DEOH-DEOXY-MANNOSE",
            "KEGG: C00688",
            "MetaCyc: CPD-13980; DTDP-DEOH-DEOXY-MANNOSE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -456.35,
        "deltagerr": 1.46,
        "formula": "C16H22N2O15P2",
        "id": "cpd08300",
        "inchikey": "PSXWNITXWWECNY-LPVGZGSHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00522",
        "mass": 544.0,
        "name": "dTDP-4-oxo-beta-L-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.10;1:20:3.18;1:24:1.73;1:30:13.28;1:33:11.93",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-4.01;1:33:-4.02",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2mecdp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-C-Methyl-D-erythritol 2,4-cyclodiphosphate; 2-C-methyl-D-erythritol 2,4-cyclodiphosphate; 2-C-methyl-D-erythritol-2,4-cyclodiphosphate; 2-C-methyl-D-erythritol2-4-cyclodiphosphate; 2-c-methyl-d-erythritol-2,4-cyclodiphosphate; 3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate; ME-2,4cPP",
            "AraCyc: 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE",
            "BiGG: 2mecdp",
            "BrachyCyc: 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE",
            "KEGG: C11453",
            "MetaCyc: 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -486.44,
        "deltagerr": 2.2,
        "formula": "C5H10O9P2",
        "id": "cpd08301",
        "inchikey": "SFRQRNJMIIUYDI-UHNVWZDZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "2-C-methyl-D-erythritol2-4-cyclodiphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:1.83;1:12:3.24;1:13:13.13;1:16:14.42",
        "pkb": "1:13:-3.63;1:16:-3.13",
        "smiles": "C[C@@]1(CO)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-(1,5-dimethylhex-4-enyl)-4,4,10,13-tetramethyl-2,3,4,5,6,7, 10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; 4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol; 4,4-dimethyl-5-alpha-cholesta-8,14,24-trien-3-beta-ol; 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol; 4,4-dimethyl-cholesta-8,12,24-trienol; 4,4-dimethyl-cholesta-8,14,24-trienol",
            "AraCyc: 44-DIMETHYL-CHOLESTA-812-24-TRIENOL",
            "BiGG: 44mctr",
            "BrachyCyc: 44-DIMETHYL-CHOLESTA-812-24-TRIENOL",
            "KEGG: C11455",
            "MetaCyc: 44-DIMETHYL-CHOLESTA-812-24-TRIENOL; 44-DIMETHYL-CHOLESTA-814-24-TRIENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.44,
        "deltagerr": 7.0,
        "formula": "C29H46O",
        "id": "cpd08302",
        "inchikey": "LFQXEZVYNCBVDO-PBJLWWPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.55",
        "pkb": "1:23:-0.81",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol",
            "KEGG: C11456"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.44,
        "deltagerr": 1.72,
        "formula": "C9H11O4",
        "id": "cpd08303",
        "inchikey": "VVVNXNZZTJUXDV-AKHXFSBVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.34;1:8:14.81;1:12:4.28",
        "pkb": "1:7:-3.44;1:8:-3.34",
        "smiles": "CC(C(=O)[O-])C1=CC=C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hpppn",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3-Hydroxy-phenyl)-propanoic acid; 3-(3-Hydroxyphenyl)propanoate; 3-(3-Hydroxyphenyl)propanoic acid; 3-(3-hydroxy-phenyl)propionate; 3-(3-hydroxyphenyl)propanoate; 3-(3-hydroxyphenyl)propanoic acid; 3-(3-hydroxyphenyl)propionate; 3-(3-hydroxyphenyl)propionic acid; 3-Hydroxyphenylpropanoate; 3HPP; Dihydro-3-coumaric acid; MHP; dihydro-3-coumarate; m-hydroxyphenylpropionate; m-hydroxyphenylpropionic acid",
            "BiGG: 3hpppn",
            "EcoCyc: 3-HYDROXYPHENYL-PROPIONATE",
            "KEGG: C11457",
            "MetaCyc: 3-HYDROXYPHENYL-PROPIONATE",
            "iAF1260: 3hpppn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.1,
        "deltagerr": 0.67,
        "formula": "C9H9O3",
        "id": "cpd08304",
        "inchikey": "QVWAEZJXDYOKEH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Dihydro-3-coumaric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.47;1:11:4.21",
        "pkb": "1:7:-5.96",
        "smiles": "O=C([O-])CCc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ctbt",
        "abstract_compound": null,
        "aliases": [
            "Name: Crotono-betaine; crotonobetaine",
            "BiGG: ctbt",
            "KEGG: C11458",
            "iAF1260: ctbt",
            "iJR904: ctbt",
            "iMA945: ctbt"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 44.07,
        "deltagerr": 2.06,
        "formula": "C8H16NO",
        "id": "cpd08305",
        "inchikey": "LPHLEOXDGOXACA-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "crotonobetaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-5.97",
        "smiles": "C/C=C/C(=O)C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butyro-betaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Butyro-betaine",
            "KEGG: C11459"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 23.26,
        "deltagerr": 2.0,
        "formula": "C8H18NO",
        "id": "cpd08306",
        "inchikey": "NFIMAPQYTHEQEY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Butyro-betaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-8.54",
        "smiles": "CCCC(=O)C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-5-C-methyl-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-5-methyl-6-deoxy-beta-L-mannose; dTDP-4-dehydro-5-methyl-beta-L-rhamnose; dTDP-4-keto-5-methyl-beta-L-rhamnose; dTDP-4-oxo-5-C-methyl-L-rhamnose; dTDP-4-oxo-6-deoxy-5-C-methyl-L-mannose",
            "KEGG: C11460",
            "MetaCyc: CPD-15495"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -433.7,
        "deltagerr": 1.62,
        "formula": "C17H24N2O15P2",
        "id": "cpd08307",
        "inchikey": "BZFIQNRMGGOSLJ-XGBCXMNYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "dTDP-4-oxo-5-C-methyl-L-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.27;1:17:9.96;1:21:14.10;1:28:3.18;1:31:1.73;1:35:11.93",
        "pkb": "1:7:-4.01;1:11:-4.31;1:21:-3.24;1:35:-4.03",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose",
            "KEGG: C11461"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -362.74,
        "deltagerr": 1.55,
        "formula": "C17H28N3O14P2",
        "id": "cpd08308",
        "inchikey": "AWPOZYVMSZJRAL-JPIQNSJLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.35;1:17:10.00;1:21:13.82;1:28:3.18;1:31:1.73;1:35:14.44",
        "pkb": "1:7:-3.95;1:11:-4.31;1:21:-3.24;1:35:-3.51;1:36:8.90",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(C)(C)[C@@H]([NH3+])[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-L-tyrosyl-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxy-L-phenylalanyl-AMP; 3-Hydroxy-L-tyrosyl-AMP",
            "KEGG: C11462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -334.06,
        "deltagerr": 3.27,
        "formula": "C19H23N6O10P",
        "id": "cpd08309",
        "inchikey": "AFIFLOMGXNKHJX-YBGGAFRISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "3-Hydroxy-L-tyrosyl-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:9.29;1:7:12.36;1:28:12.97;1:35:0.77",
        "pkb": "1:5:-6.30;1:7:-6.29;1:13:6.97;1:20:-7.46;1:23:-1.06;1:28:-3.85;1:29:3.94",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H]([NH3+])Cc2ccc(O)c(O)c2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dihydroxyanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dihydroxyanthranilate; 3,5-Dihydroxyanthranilic acid",
            "KEGG: C11465"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.35,
        "deltagerr": 1.48,
        "formula": "C7H6NO4",
        "id": "cpd08310",
        "inchikey": "FNJVIEZDTMREOQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "3,5-Dihydroxyanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:1.93;1:10:19.29;1:11:10.07;1:12:11.44",
        "pkb": "1:10:5.57;1:11:-5.79;1:12:-6.06",
        "smiles": "Nc1c(O)cc(O)cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methoxy-3-hydroxyanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methoxy-3-hydroxyanthranilate; 5-Methoxy-3-hydroxyanthranilic acid",
            "KEGG: C11466"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.03,
        "deltagerr": 1.36,
        "formula": "C8H8NO4",
        "id": "cpd08311",
        "inchikey": "NTAPPSMRVZNEPP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "5-Methoxy-3-hydroxyanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:1.91;1:10:18.92;1:11:10.22",
        "pkb": "1:10:5.29;1:11:-5.84;1:12:-6.43",
        "smiles": "COc1cc(O)c(N)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate; N-Pyruvoyl-5-methoxy-3-hydroxyanthranilic acid",
            "KEGG: C11467"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.96,
        "deltagerr": 1.27,
        "formula": "C11H10NO6",
        "id": "cpd08312",
        "inchikey": "WSFRCMOAOXFXOJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.08;1:10:12.61;1:11:8.31",
        "pkb": "1:11:-6.39;1:12:-4.74;1:16:-5.54",
        "smiles": "COc1cc(O)c(NC(=O)C(C)=O)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoxazolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carboxylic acid; 3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid; Benzoxazolinate",
            "KEGG: C11468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.6,
        "deltagerr": 2.89,
        "formula": "C11H8NO5",
        "id": "cpd08313",
        "inchikey": "INZXOXPPCUXFBP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Benzoxazolinate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:3.06;1:15:9.74",
        "pkb": "1:8:-4.89;1:16:-3.33",
        "smiles": "C=C1Oc2cc(OC)cc(C(=O)[O-])c2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calichemicin gamma1",
        "abstract_compound": null,
        "aliases": [
            "Name: Calicheamicin gamma(1)I; Calichemicin gamma1",
            "KEGG: C11469"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H75IN3O21S4",
        "id": "cpd08314",
        "inchikey": "HXCHCVDVKSCDHU-QASIUONNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1368.0,
        "name": "Calichemicin gamma1",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.42;1:14:12.60;1:45:14.34;1:54:13.10;1:57:12.13;1:81:13.57",
        "pkb": "1:14:-3.98;1:27:9.26;1:36:4.61;1:45:-3.13;1:54:-3.62;1:57:-3.96;1:81:-3.55",
        "smiles": "CC[NH2+]C1COC(OC2C(O[C@H]3C#C/C=C\\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\\CSSSC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dynemicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Dynemicin A",
            "KEGG: C11471"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H18NO9",
        "id": "cpd08315",
        "inchikey": "AFMYMMXSQGUCBK-CWSCUYGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "Dynemicin A",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.29;1:16:10.26;1:17:8.98;1:20:17.48;1:21:13.38;1:22:11.61;1:31:3.17",
        "pkb": "1:1:-5.57;1:16:-5.57;1:17:-6.01;1:21:-0.27;1:28:-4.32",
        "smiles": "COC1=C(C(=O)[O-])[C@H](C)[C@@]23O[C@]24c2cc(O)c5c(c2NC3C#C/C=C\\C#C[C@@H]14)C(=O)c1c(O)ccc(O)c1C5=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gmhep17bp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glycero-D-manno-heptose1-7-bisphosphate; D-beta-D-heptose-1,7-bisphosphate; D-glycero-D-manno-Heptose 1,7-bisphosphate; D-glycero-beta-D-manno-Heptose 1,7-bisphosphate; D-glycero-beta-D-manno-heptose 1,7-PP; D-glycero-beta-D-manno-heptose 1,7-bisphosphate",
            "BiGG: gmhep17bp",
            "EcoCyc: D-BETA-D-HEPTOSE-17-DIPHOSPHATE",
            "KEGG: C11472",
            "MetaCyc: D-BETA-D-HEPTOSE-17-DIPHOSPHATE",
            "iMO1053-PAO1: gmh17bp"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -541.52,
        "deltagerr": 0.48,
        "formula": "C7H12O13P2",
        "id": "cpd08316",
        "inchikey": "LMTGTTLGDUACSJ-QTNLNCNHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "D-Glycero-D-manno-heptose1-7-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.64;1:8:14.78;1:10:13.01;1:12:12.19;1:16:6.04;1:18:6.69;1:20:0.99;1:22:1.66",
        "pkb": "1:6:-3.65;1:8:-3.55;1:10:-3.68;1:12:-3.96",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evisect",
        "abstract_compound": null,
        "aliases": [
            "Name: Evisect; Thiocyclam",
            "KEGG: C11473"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.56,
        "deltagerr": 2.49,
        "formula": "C5H12NS3",
        "id": "cpd08317",
        "inchikey": "DNVLJEWNNDHELH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Evisect",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:8.07",
        "smiles": "C[NH+](C)C1CSSSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nereistoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: NTX; Nereistoxin",
            "KEGG: C11474"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.84,
        "deltagerr": 1.92,
        "formula": "C5H12NS2",
        "id": "cpd08318",
        "inchikey": "DSOOGBGKEWZRIH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Nereistoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:8.36",
        "smiles": "C[NH+](C)C1CSSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-6-oxohepta-2,4-dienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one",
            "MetaCyc: CPD-10732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.11,
        "deltagerr": 0.83,
        "formula": "C8H12O2",
        "id": "cpd08320",
        "inchikey": "CZHVRQOHHDVSOA-HJIKTHEYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "2-Methyl-6-oxohepta-2,4-dienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.73;1:9:16.76",
        "pkb": "1:9:-2.03;1:10:-4.62",
        "smiles": "CC(=O)/C=C/C=C(\\C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MEGA",
        "abstract_compound": null,
        "aliases": [
            "Name: MEGA",
            "KEGG: C11483"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 232.76,
        "deltagerr": 2.24,
        "formula": "C19H24N3O2",
        "id": "cpd08322",
        "inchikey": "DNFSFEQXKIEZMZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "MEGA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.86;1:18:12.91",
        "pkb": "1:17:-3.29;1:21:8.53;1:24:-6.44",
        "smiles": "CC[NH2+]CC(=O)Nc1ccc(C(=O)Nc2c(C)cccc2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA",
        "abstract_compound": null,
        "aliases": [
            "Name: GA",
            "KEGG: C11484"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 184.47,
        "deltagerr": 1.87,
        "formula": "C17H20N3O2",
        "id": "cpd08323",
        "inchikey": "NVVRHNPFZRQLSF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "GA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.86;1:18:12.92",
        "pkb": "1:17:-3.26;1:21:7.98;1:22:-7.01",
        "smiles": "Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)C[NH3+])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LY201116",
        "abstract_compound": null,
        "aliases": [
            "Name: Ameltolide; LY201116",
            "KEGG: C11485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 187.43,
        "deltagerr": 1.46,
        "formula": "C15H16N2O",
        "id": "cpd08324",
        "inchikey": "HZIWGOAXOBPQGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "LY201116",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.27",
        "pkb": "1:17:-4.26;1:18:2.96",
        "smiles": "Cc1cccc(C)c1NC(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nac",
        "abstract_compound": null,
        "aliases": [
            "Name: NAC",
            "KEGG: C11486",
            "iMO1053-PAO1: nac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.6,
        "deltagerr": 1.8,
        "formula": "C17H18N2O2",
        "id": "cpd08325",
        "inchikey": "WWMCCCSLQVOFKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "NAC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.87;1:18:13.68",
        "pkb": "1:17:-3.23;1:21:-4.61",
        "smiles": "CC(=O)Nc1ccc(C(=O)Nc2c(C)cccc2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EPA",
        "abstract_compound": null,
        "aliases": [
            "Name: EPA; N-Ethyl-2-phenylacetamide; N-Ethylphenylacetamide",
            "KEGG: C11487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.95,
        "deltagerr": 0.74,
        "formula": "C10H13NO",
        "id": "cpd08326",
        "inchikey": "QDHFDXDMKYJPSC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "EPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.09",
        "pkb": "1:12:-2.38",
        "smiles": "CCNC(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HMMF",
        "abstract_compound": null,
        "aliases": [
            "Name: HMMF; N-Hydroxymethyl-N-methylformamide",
            "KEGG: C11488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.77,
        "deltagerr": 0.97,
        "formula": "C3H7NO2",
        "id": "cpd08327",
        "inchikey": "KOCFTADHOAAXFC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "HMMF",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.03",
        "pkb": "1:4:-2.19;1:6:-3.22",
        "smiles": "CN(C=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NMF",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylformamide; NMF",
            "KEGG: C11489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.33,
        "deltagerr": 1.27,
        "formula": "C2H5NO",
        "id": "cpd08328",
        "inchikey": "ATHHXGZTWNVVOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "NMF",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.54",
        "pkb": "1:3:-1.06",
        "smiles": "CNC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMCC",
        "abstract_compound": null,
        "aliases": [
            "Name: AMCC; N-Acetyl-S-(N-methylcarbamoyl)cysteine",
            "KEGG: C11490"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.36,
        "deltagerr": 1.12,
        "formula": "C7H11N2O4S",
        "id": "cpd08329",
        "inchikey": "MXRPNYMMDLFYDL-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "AMCC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.52;1:7:3.57;1:13:15.99",
        "pkb": "1:3:-2.00",
        "smiles": "CNC(=O)SC[C@H](NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NOP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Naphthalenyloxy)propanoic acid; 2-(2-Naphthoxy)propionic acid; NOP",
            "KEGG: C11491"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 34.79,
        "deltagerr": 1.68,
        "formula": "C13H11O3",
        "id": "cpd08330",
        "inchikey": "HMIVVAPMRQMNAK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "NOP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.03",
        "pkb": "1:11:-4.91",
        "smiles": "CC(Oc1ccc2ccccc2c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NOPM",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Naphthoxy)propionic acid methyl ester; NOPM",
            "KEGG: C11492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.53,
        "deltagerr": 1.73,
        "formula": "C14H14O3",
        "id": "cpd08331",
        "inchikey": "XPUKIATWMAOOFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "NOPM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.91;1:15:-7.45",
        "smiles": "COC(=O)C(C)Oc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carfentrazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Carfentrazone",
            "KEGG: C11493"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9Cl2F3N3O3",
        "id": "cpd08332",
        "inchikey": "YHKBGVDUSSWOAB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Carfentrazone",
        "notes": [
            "GC"
        ],
        "pka": "1:15:3.20",
        "pkb": "1:1:-6.33",
        "smiles": "Cc1nn(-c2cc(CC(Cl)C(=O)[O-])c(Cl)cc2F)c(=O)n1C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate",
            "KEGG: C11494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.9,
        "deltagerr": 1.85,
        "formula": "C16H20N2O3",
        "id": "cpd08333",
        "inchikey": "FFCCBBNQPIMUJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:10.96",
        "pkb": "1:5:3.05;1:14:-7.22",
        "smiles": "COC(=O)c1ccc(C)cc1C1=NC(C)(C(C)C)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate",
            "KEGG: C11495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.9,
        "deltagerr": 1.85,
        "formula": "C16H20N2O3",
        "id": "cpd08334",
        "inchikey": "TYIHVCIQMMTVHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:10.97",
        "pkb": "1:5:3.11;1:14:-7.23",
        "smiles": "COC(=O)c1cc(C)ccc1C1=NC(C)(C(C)C)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(R)-Hydroxypropyl-CoM",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Hydroxypropyl-CoM; 2-(R)-Hydroxypropyl-CoM; 2-(R)-hydroxypropyl-CoM",
            "KEGG: C11496",
            "MetaCyc: 2-R-HYDROXYPROPYL-COM"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.19,
        "deltagerr": 1.1,
        "formula": "C5H11O4S2",
        "id": "cpd08335",
        "inchikey": "QWNJCCLFGYAGRK-RXMQYKEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "2-(R)-Hydroxypropyl-CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.27;1:11:-0.88",
        "pkb": "1:7:-2.68",
        "smiles": "C[C@@H](O)CSCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxopropyl-CoM",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Oxopropylthio)ethanesulfonate; 2-Oxopropyl-CoM; 2-oxopropyl-CoM",
            "KEGG: C11497",
            "MetaCyc: 2-OXOPROPYL-COM"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.17,
        "deltagerr": 1.1,
        "formula": "C5H9O4S2",
        "id": "cpd08336",
        "inchikey": "CRNXHFXAXBWIRH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "2-Oxopropyl-CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.87;1:11:-1.03",
        "pkb": "1:8:-7.49",
        "smiles": "CC(=O)CSCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(S)-Hydroxypropyl-CoM",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Hydroxypropyl-CoM; 2-(S)-Hydroxypropyl-CoM; 2-(S)-hydroxypropyl-CoM",
            "KEGG: C11498",
            "MetaCyc: 2-S-HYDROXYPROPYL-COM"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.19,
        "deltagerr": 1.1,
        "formula": "C5H11O4S2",
        "id": "cpd08337",
        "inchikey": "QWNJCCLFGYAGRK-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "2-(S)-Hydroxypropyl-CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.27;1:11:-0.88",
        "pkb": "1:8:-2.68",
        "smiles": "C[C@H](O)CSCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-Sulfolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-3-sulfopropanoate; (2S)-3-Sulfolactate; (2S)-3-sulfolactate; (S)-3-Sulfolactate; (S)-3-sulfolactic acid; (S)-sulfolactate",
            "BiGG: sl__L",
            "KEGG: C11499",
            "MetaCyc: CPD-11799"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -241.65,
        "deltagerr": 0.78,
        "formula": "C3H4O6S",
        "id": "cpd08338",
        "inchikey": "CQQGIWJSICOUON-UWTATZPHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(S)-3-Sulfolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.76;1:7:13.68;1:10:-1.58",
        "pkb": "1:7:-4.19",
        "smiles": "O=C([O-])[C@H](O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Dehydroadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Dehydroadenosine; 5'-dehydroadenosine; 9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine",
            "KEGG: C11500",
            "MetaCyc: CPD-12766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.04,
        "deltagerr": 0.66,
        "formula": "C10H11N5O4",
        "id": "cpd08339",
        "inchikey": "CWNMDMYGRVHXDR-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "5'-Dehydroadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.62;1:16:13.90;1:17:12.42;1:18:18.60",
        "pkb": "1:2:-1.05;1:6:-5.04;1:11:-7.80;1:13:3.94;1:16:-3.71;1:17:-3.86;1:18:-6.38",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Riburonosyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(6-amino-4,9-dihydro-1H-purin-9-yl)]-4-hydroxy-5- (hydroxymethyl)tetrahydrofuran-3-one; 9-Riburonosyladenine; 9-riburonosyladenine; adenin-9-yl riburonosate",
            "KEGG: C11501",
            "MetaCyc: 9-RIBURONOSYLADENINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.57,
        "deltagerr": 0.65,
        "formula": "C10H10N5O5",
        "id": "cpd08340",
        "inchikey": "IBYWUFHJUDTSOC-SOVPELCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "9-Riburonosyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.76;1:16:14.05;1:17:12.49;1:18:18.51;1:19:3.08",
        "pkb": "1:2:-1.05;1:11:-7.46;1:13:4.00;1:16:-3.75;1:17:-3.86;1:18:-6.38",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycothione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetylamino-3-[2-acetylamino-2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexoxy)-tetrahydropyran-3-yl]carbamoyl]ethyl]disulfanyl-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexoxy)-tetrahydropyran-3-yl]-propanamide; MSSM; Mycothione; mycothiol disulfide; mycothione",
            "KEGG: C11502; G11175",
            "MetaCyc: MYCOTHIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -259.64,
        "deltagerr": 4.21,
        "formula": "C34H58N4O24S2",
        "id": "cpd08341",
        "inchikey": "YKSIHFDRGQQOCJ-LHHMOHDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 970.0,
        "name": "Mycothione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.25;1:26:12.57;1:31:11.28;1:47:12.84;1:51:13.11;1:54:11.76;1:60:13.41;1:62:13.82",
        "pkb": "1:47:-3.65;1:51:-3.65;1:60:-3.65;1:62:-3.65",
        "smiles": "CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-1H-quinolin-4-one",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7NO2",
        "id": "cpd08342",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "3-Hydroxy-1H-quinolin-4-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-Hydroxy-2-methyl-1H-quinolin-4-one",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9NO2",
        "id": "cpd08343",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "3-Hydroxy-2-methyl-1H-quinolin-4-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Propene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propene; 1-propylene; Propene; Propylene; methylethene; methylethylene; propene; propylene",
            "KEGG: C11505",
            "MetaCyc: PROPENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.95,
        "deltagerr": 0.43,
        "formula": "C3H6",
        "id": "cpd08344",
        "inchikey": "QQONPFPTGQHPMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 42.0,
        "name": "Propene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-1,2-Epoxypropane",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-1,2-Epoxypropane; (R)-1,2-Epoxypropane; (R)-1,2-epoxypropane; propylene oxide",
            "KEGG: C11506",
            "MetaCyc: R-12-EPOXYPROPANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.63,
        "deltagerr": 0.92,
        "formula": "C3H6O",
        "id": "cpd08345",
        "inchikey": "GOOHAUXETOMSMM-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "(R)-1,2-Epoxypropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.18",
        "smiles": "C[C@@H]1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-1,2-Epoxypropane",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1,2-Epoxypropane; (S)-1,2-epoxypropane",
            "KEGG: C11507",
            "MetaCyc: S-12-EPOXYPROPANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.63,
        "deltagerr": 0.92,
        "formula": "C3H6O",
        "id": "cpd08346",
        "inchikey": "GOOHAUXETOMSMM-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "(S)-1,2-Epoxypropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.18",
        "smiles": "C[C@H]1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta8,14 -Sterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol; 4alpha-methyl-5alpha-ergosta-8,14,24(241)-trien-3beta-ol; 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol; delta8,14 -Sterol",
            "AraCyc: ALPHA-METHYL-5-ALPHA-ERGOSTA",
            "BiGG: mergtrol",
            "BrachyCyc: ALPHA-METHYL-5-ALPHA-ERGOSTA",
            "KEGG: C11508",
            "MetaCyc: ALPHA-METHYL-5-ALPHA-ERGOSTA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.91,
        "deltagerr": 7.0,
        "formula": "C29H46O",
        "id": "cpd08347",
        "inchikey": "HLAWVOWADPNAGN-BAHZUFOISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "delta8,14 -Sterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.96",
        "pkb": "1:26:-1.07",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde; 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde",
            "AraCyc: CPD-5845",
            "BrachyCyc: CPD-5845",
            "ChlamyCyc: CPD-5845",
            "KEGG: C11509",
            "MetaCyc: CPD-5845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.49,
        "deltagerr": 6.86,
        "formula": "C29H48O2",
        "id": "cpd08348",
        "inchikey": "HCOOTBJPHHNRCV-AQTSNUJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.54",
        "pkb": "1:23:-3.00;1:26:-7.16",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4.6-Trichloroanisole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4.6-Trichloroanisole; trichloroanisole",
            "KEGG: C11510",
            "MetaCyc: TRICHLOROANISOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.77,
        "deltagerr": 0.91,
        "formula": "C7H5Cl3O",
        "id": "cpd08349",
        "inchikey": "WCVOGSZTONGSQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "2,4.6-Trichloroanisole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.93",
        "smiles": "COc1c(Cl)cc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threo-3-Hydroxyaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-hydroxy-L-aspartate; L-threo-3-Hydroxyaspartate; L-threo-3-hydroxyaspartate; L-threo-beta-hydroxyaspartate; threo-3-Hydroxy-L-aspartate; threo-3-hydroxy-L-aspartate",
            "KEGG: C11511",
            "MetaCyc: THREO-3-HYDROXY-L-ASPARTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.53,
        "deltagerr": 0.4,
        "formula": "C4H6NO5",
        "id": "cpd08350",
        "inchikey": "YYLQUHNPNCGKJQ-LWMBPPNESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-threo-3-Hydroxyaspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.72;1:8:3.36;1:9:2.57",
        "pkb": "1:4:-4.16;1:6:9.08",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl jasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Methyl jasmonate; (-)-jasmonic acid methyl ester; (-)-methyl jasmonate; Methyl jasmonate; jasmonic acid methyl ester; methyl jasmonate",
            "AraCyc: CPD1F-2",
            "CornCyc: CPD1F-2",
            "KEGG: C11512",
            "MetaCyc: CPD1F-2",
            "PlantCyc: CPD1F-2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.12,
        "deltagerr": 1.84,
        "formula": "C13H20O3",
        "id": "cpd08351",
        "inchikey": "GEWDNTWNSAZUDX-WQMVXFAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Methyl jasmonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.57;1:15:-6.88",
        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24R)-24-Methylcycloarta-25-en-3-beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24-Methylcycloarta-25-en-3-beta-ol; (24R)-24-methylcycloarta-25-en-3-beta-ol",
            "KEGG: C11513",
            "MetaCyc: 24R-24-METHYLCYCLOARTA-825-DIEN-3-BET"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H52O",
        "id": "cpd08352",
        "inchikey": "IXHACUTUTOCSJE-SLIDFVSESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "(24R)-24-Methylcycloarta-25-en-3-beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.49",
        "pkb": "1:21:-0.84",
        "smiles": "C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aconm",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-(Methoxycarbonyl)pent-2-enedioate; (E)-3-(methoxycarbonyl)pent-2-enedioate; E-3-carboxy-2-pentenedioate 6-methyl ester; monomethyl-ester-of-trans-aconitate",
            "BiGG: aconm",
            "EcoCyc: MONOMETHYL-ESTER-OF-TRANS-ACONITATE",
            "KEGG: C11514",
            "MetaCyc: MONOMETHYL-ESTER-OF-TRANS-ACONITATE",
            "iAF1260: aconm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -156.03,
        "deltagerr": 0.7,
        "formula": "C7H6O6",
        "id": "cpd08353",
        "inchikey": "BRYKYSQCLNCYQW-DUXPYHPUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "(E)-3-(Methoxycarbonyl)pent-2-enedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.85;1:8:3.90",
        "pkb": "1:10:-6.91",
        "smiles": "COC(=O)/C(=C/C(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-(Methoxycarbonylmethyl)butenedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-(Methoxycarbonylmethyl)butenedioate; (E)-2-(methoxycarbonylmethyl)butenedioate",
            "KEGG: C11515",
            "MetaCyc: E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -156.03,
        "deltagerr": 0.7,
        "formula": "C7H6O6",
        "id": "cpd08354",
        "inchikey": "MRNZYUAGJLJQAM-DUXPYHPUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "(E)-2-(Methoxycarbonylmethyl)butenedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.10;1:12:3.32",
        "pkb": "1:7:-7.08",
        "smiles": "COC(=O)C/C(=C\\C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(alpha-D-Mannosyl)-3-phosphoglycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(alpha-D-Mannosyl)-3-phosphoglycerate; 2-(alpha-D-mannosyl)-3-phosphoglycerate; 2-O-(alpha-D-mannosyl)-3-phosphoglycerate; mannosyl-3-phosphoglycerate",
            "EcoCyc: ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE",
            "KEGG: C11516",
            "MetaCyc: ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -385.26,
        "deltagerr": 0.43,
        "formula": "C9H14O12P",
        "id": "cpd08355",
        "inchikey": "RJDBNSZFZDWPFL-WEDYNZIRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "2-(alpha-D-Mannosyl)-3-phosphoglycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.40;1:15:1.04;1:17:6.13;1:18:13.20;1:20:14.42;1:21:12.21;1:22:15.03",
        "pkb": "1:18:-3.65;1:20:-3.68;1:21:-3.95;1:22:-2.98",
        "smiles": "O=C([O-])C(COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Cyclohexylformamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Cyclohexylformamide; N-cyclohexylformamide",
            "AlgaGEM: S_N_45_Cyclohexylformamide_c",
            "AraGEM: S_N_45_Cyclohexylformamide_c",
            "KEGG: C11519",
            "Maize_C4GEM: S_N_45_Cyclohexylformamide_c",
            "MetaCyc: N-CYCLOHEXYLFORMAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.43,
        "deltagerr": 2.21,
        "formula": "C7H13NO",
        "id": "cpd08356",
        "inchikey": "SWGXDLRCJNEEGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "N-Cyclohexylformamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.45",
        "pkb": "1:9:-0.90",
        "smiles": "O=CNC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexyl isocyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexaneisonitrile; Cyclohexyl isocyanide; N-Cyclohexylisocyanide; cyclohexyl-isocyanide",
            "KEGG: C11520",
            "MetaCyc: CYCLOHEXYL-ISOCYANIDE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12N",
        "id": "cpd08357",
        "inchikey": "CUAGXVQIGHFUSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Cyclohexyl isocyanide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:16.16",
        "pkb": "",
        "smiles": "C#[N+]C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-6-sulfoquinovose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-6-sulfoquinovose; UDP-alpha-D-sulfoquinovopyranose; UDP-alpha-D-sulfoquinovose; UDP-sulfoquinovose",
            "AraCyc: UDP-SULFOQUINOVOSE",
            "BiGG: udpsq",
            "ChlamyCyc: UDP-SULFOQUINOVOSE",
            "KEGG: C11521",
            "MetaCyc: UDP-SULFOQUINOVOSE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -844.8,
        "deltagerr": 3.18,
        "formula": "C15H21N2O19P2S",
        "id": "cpd08358",
        "inchikey": "FQANCGQCBCUSMI-JZMIEXBBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "UDP-6-sulfoquinovose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-1.27;1:13:12.76;1:14:9.70;1:18:14.30;1:24:3.18;1:28:1.73;1:35:12.12;1:38:13.71",
        "pkb": "1:13:-3.79;1:18:-3.66;1:35:-3.96;1:38:-3.68",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-Methylene lophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-Methylene lophenol; 24-Methylenelophenol; 24-methylenelophenol; 4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol; 4alpha-methyl-5alpha-ergosta-7,24-dien-3beta-ol",
            "AraCyc: CPD-4101",
            "BrachyCyc: CPD-4101",
            "ChlamyCyc: CPD-4101",
            "KEGG: C11522",
            "MetaCyc: CPD-4101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.53,
        "deltagerr": 6.88,
        "formula": "C29H48O",
        "id": "cpd08359",
        "inchikey": "RSMKYRDCCSNYFM-AAGDOFLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "24-Methylene lophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.96",
        "pkb": "1:26:-1.07",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-Ethylidene lophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-24-Ethylidenelophenol; (Z)-24-ethylidenelophenol; 24-Ethylidene lophenol; 24-Ethylidenelophenol; 24-ethylidenelophenol; 4-alpha-Methyl-5-alpha-stigmasta-7,Z-24-dien-3-beta-ol; alpha1-Sitosterol; citrostadienol",
            "AraCyc: CPD-4124",
            "BrachyCyc: CPD-4124",
            "ChlamyCyc: CPD-4124",
            "KEGG: C11523",
            "MetaCyc: CPD-4124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.81,
        "deltagerr": 6.89,
        "formula": "C30H50O",
        "id": "cpd08360",
        "inchikey": "LPZCCMIISIBREI-JXMPMKKESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "24-Ethylidene lophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.96",
        "pkb": "1:28:-1.07",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppmi12346p",
        "abstract_compound": null,
        "aliases": [
            "Name: (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate; 1D-myo-Inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate; 1D-myo-Inositol 5-diphosphate pentakisphosphate; 1D-myoinositol 5-diphosphate 1,2,3,4,6-pentakisphosphate; 5-Diphosphoinositol pentakisphosphate; 5-PP-InsP5; 5-diphospho-1D-myo-inositol (1,2,3,4,6)pentakisphosphate; 5-diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate; 5-diphospho-1D-myo-inositol pentakisphosphate; diphosphoinositol pentakisphosphate",
            "AraCyc: 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P",
            "BiGG: ppmi12346p",
            "ChlamyCyc: 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P",
            "KEGG: C11526; C18057",
            "MetaCyc: 5-DIPHOSPHO-1D-MYO-INOSITOL-12346P"
        ],
        "charge": -12,
        "comprised_of": null,
        "deltag": -1607.64,
        "deltagerr": 2.52,
        "formula": "C6H7O27P7",
        "id": "cpd08361",
        "inchikey": "UPHPWXPNZIOZJL-KXXVROSKSA-B",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 733.0,
        "name": "5-PP-InsP5",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:0.14;1:9:6.00;1:26:0.94;1:27:5.21;1:30:1.38;1:31:5.64;1:34:0.58;1:35:6.44",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymandelate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-HYDROXYMANDELATE; 4-Hydroxymandelate; 4-Hydroxymandelic acid; 4-hydroxymandelate",
            "KEGG: C11527",
            "MetaCyc: 4-HYDROXYMANDELATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.61,
        "deltagerr": 0.64,
        "formula": "C8H7O4",
        "id": "cpd08362",
        "inchikey": "YHXHKYRQLYQUIH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "4-Hydroxymandelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.48;1:10:3.30;1:12:13.71",
        "pkb": "1:7:-5.96;1:12:-4.11",
        "smiles": "O=C([O-])C(O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Carbamoyl-L-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbamoyl-L-2-amino acid; N-Carbamoyl-L-amino acid",
            "KEGG: C11529"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4N2O3R",
        "id": "cpd08363",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "N-Carbamoyl-L-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.67;1:6:3.33",
        "pkb": "1:8:-2.44",
        "smiles": "*[C@H](NC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Primeveroside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranoside; a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside; beta-Primeveroside",
            "BrachyCyc: ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D-",
            "KEGG: C11531",
            "MetaCyc: ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D-",
            "SoyCyc: ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H19O10R",
        "id": "cpd08364",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "beta-Primeveroside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.51;1:11:13.08;1:15:12.48;1:17:11.95;1:20:13.60;1:21:15.08",
        "pkb": "1:7:-3.65;1:11:-3.68;1:12:-4.05;1:14:-4.65;1:15:-3.92;1:17:-3.95;1:20:-3.67;1:21:-3.53",
        "smiles": "*O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Primeverose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose; 6-O-(beta-D-xylopyranosyl)-D-glucopyranose; 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose; beta-D-xylopyranosyl-(1-6)-D-glucopyranose; beta-Primeverose; primeverose",
            "BrachyCyc: 6-O-BETA-D-XYLOPYRANOSYL",
            "KEGG: C11535",
            "MetaCyc: 6-O-BETA-D-XYLOPYRANOSYL",
            "SoyCyc: 6-O-BETA-D-XYLOPYRANOSYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -338.54,
        "deltagerr": 2.84,
        "formula": "C11H20O10",
        "id": "cpd08365",
        "inchikey": "QYNRIDLOTGRNML-XJBKZTKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "beta-Primeverose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.29;1:11:15.16;1:12:12.16;1:15:11.25;1:17:12.74;1:20:14.60;1:21:13.79",
        "pkb": "1:7:-3.65;1:11:-3.68;1:12:-4.39;1:14:-4.35;1:15:-3.94;1:17:-3.95;1:20:-3.67;1:21:-3.53",
        "smiles": "OC1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-Phosphosulfolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-O-phosphonato-3-sulfonatolactate; (2R)-O-Phospho-3-sulfolactate; (2R)-O-phospho-3-sulfolactate; (2R)-Phosphosulfolactate; (2R)-phospho-3-sulfolactate; (R)-phosphosulfolactate",
            "KEGG: C11536",
            "MaizeCyc: CPD-366",
            "MetaCyc: CPD-366"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -454.15,
        "deltagerr": 0.78,
        "formula": "C3H3O9PS",
        "id": "cpd08366",
        "inchikey": "CABHHUMGNFUZCZ-REOHCLBHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "(2R)-Phosphosulfolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.03;1:10:-1.41;1:13:0.86;1:14:6.01",
        "pkb": "",
        "smiles": "O=C([O-])[C@H](CS(=O)(=O)[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-3-Sulfolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-hydroxy-3-sulfopropanoate; (2R)-3-Sulfolactate; (2R)-3-sulfolactate; (R)-3-Sulfolactate; (R)-3-sulfolactic acid; (R)-sulfolactate; D-sulfolactate; L-sulfolactate",
            "BiGG: sl__L",
            "KEGG: C11537",
            "MetaCyc: CPD-367",
            "iAF692: sl-L"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -241.65,
        "deltagerr": 0.78,
        "formula": "C3H4O6S",
        "id": "cpd08367",
        "inchikey": "CQQGIWJSICOUON-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(2R)-3-Sulfolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.76;1:7:13.68;1:10:-1.58",
        "pkb": "1:7:-4.19",
        "smiles": "O=C([O-])[C@@H](O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "copre2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-factor II; Cobalt-precorrin 2; Cobalt-sirohydrochlorin; cobalt-factor II; cobalt-sirohydrochlorin",
            "BiGG: copre2",
            "KEGG: C11538",
            "MetaCyc: COBALT-SIROHYDROCHLORIN",
            "PoplarCyc: COBALT-SIROHYDROCHLORIN",
            "SoyCyc: COBALT-SIROHYDROCHLORIN"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H36CoN4O16",
        "id": "cpd08368",
        "inchikey": "XZMXJYDTAININL-QIISWYHFSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "Cobalt-precorrin 2",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.06;1:24:3.84;1:32:4.69;1:44:3.42;1:50:3.16;1:56:4.32;1:58:2.79;1:61:3.63",
        "pkb": "",
        "smiles": "C[C@@]1(CC(=O)[O-])/C2=C/c3c(CC(=O)[O-])c(CCC(=O)[O-])c4n3[Co]N3/C(=C\\C5=N/C(=C\\4)C(CCC(=O)[O-])=C5CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])/C3=C/C(=N2)[C@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "copre3",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 3; cobalt-precorrin 3; cobalt-precorrin-3",
            "BiGG: copre3",
            "KEGG: C11539",
            "MetaCyc: CPD-9040",
            "iAF692: copre3",
            "iGT196: copre3"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H41CoN4O16",
        "id": "cpd08369",
        "inchikey": "FKTVLCPLZMVWHD-LPFAUARPSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.0,
        "name": "Cobalt-precorrin 3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.22;1:24:4.00;1:32:4.48;1:44:3.80;1:50:3.58;1:56:4.85;1:58:2.95;1:61:3.32",
        "pkb": "",
        "smiles": "C/C1=C2/N=C(/C=C3\\N4[Co]n5c(c(CCC(=O)[O-])c(CC(=O)[O-])c51)CC1=C(CCC(=O)[O-])C(CC(=O)[O-])C(=[NH+]1)/C=C\\4[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "copre4",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 4; cobalt-precorrin 4; cobalt-precorrin-4",
            "BiGG: copre4",
            "KEGG: C11540",
            "MetaCyc: CPD-9041",
            "iAF692: copre4",
            "iGT196: copre4"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H43CoN4O16",
        "id": "cpd08370",
        "inchikey": "WPVAKIBDTIILPC-CDNVWSQKSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 943.0,
        "name": "Cobalt-precorrin 4",
        "notes": [
            "GC"
        ],
        "pka": "1:23:3.98;1:31:3.20;1:43:3.49;1:49:4.25;1:55:2.78;1:57:4.64;1:60:3.73",
        "pkb": "1:13:6.90",
        "smiles": "CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=CC4=[N+]5C(=C(CCC(=O)[O-])[C@]4(C)CC(=O)[O-])Cc4c(CC(=O)[O-])c(CCC(=O)[O-])c6n4[Co-2]54N3[C@]12C1=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=[N+]14)C6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "copre5",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 5; cobalt-precorrin 5",
            "BiGG: copre5",
            "KEGG: C11541",
            "iAF692: copre5",
            "iGT196: copre5",
            "iMA945: copre5"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H46CoN4O16",
        "id": "cpd08371",
        "inchikey": "CVGZOJYWJUZMIJ-GFSZXBFJSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 958.0,
        "name": "Cobalt-precorrin 5",
        "notes": [
            "GC"
        ],
        "pka": "1:23:3.10;1:31:3.97;1:43:3.74;1:49:4.46;1:55:4.82;1:57:4.20;1:60:3.48",
        "pkb": "1:4:6.07",
        "smiles": "CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=NC12C1=N/C(=C\\C2=N[C@@](C)(CC4=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])/C(=C/3)N4[Co+])C(CC(=O)[O-])=C2CCC(=O)[O-])[C@](C)(CCC(=O)[O-])C1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "copre6",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 6; Cobalt-precorrin 6A; cobalt-precorrin 6; cobalt-precorrin-6A; cobalt-precorrin-6x",
            "BiGG: copre6",
            "KEGG: C11542",
            "MetaCyc: CPD-9043",
            "iAF692: copre6",
            "iGT196: copre6"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H45CoN4O16",
        "id": "cpd08372",
        "inchikey": "DFFFCFUPOVLDTP-IICGDJHVSA-E",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 945.0,
        "name": "Cobalt-precorrin 6",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.12;1:23:3.70;1:31:4.59;1:43:3.08;1:49:3.45;1:55:4.96;1:57:3.91;1:60:4.34",
        "pkb": "",
        "smiles": "C[C@]1(CC(=O)[O-])C(CCC(=O)[O-])=C2C[C@@]3(C)C(CC(=O)[O-])=C(CCC(=O)[O-])C4=[N+]3[Co-2]35N6C(=CC1=[N+]23)[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@]6(C)C1=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=[N+]15)C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "codhpre6",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-dihydro-precorrin 6; Cobalt-precorrin 6B; cobalt-dihydro-precorrin 6; cobalt-precorrin-6B; cobalt-precorrin-6y",
            "BiGG: codhpre6",
            "KEGG: C11543",
            "MetaCyc: CPD-9044",
            "iAF692: codhpre6",
            "iGT196: codhpre6"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H48CoN4O16",
        "id": "cpd08373",
        "inchikey": "RFBIUXAOZAPWCC-RDKWKEIWSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.0,
        "name": "Cobalt-precorrin 6B",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.14;1:23:3.47;1:31:4.61;1:43:3.10;1:49:3.72;1:55:4.98;1:57:3.94;1:60:4.36",
        "pkb": "",
        "smiles": "C[C@@]12CC3=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]3)/C=C3/[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@](C)([C@@H]4N=C(CC(=N1)C(CCC(=O)[O-])=C2CC(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])N3[Co+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "manglyc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(alpha-D-Mannosyl)-D-glycerate; 2(alpha-D-mannosyl)-D-glycerate; 2-(alpha-D-mannopyranosyl)-D-glycerate; 2-O-(alpha-D-mannopyranosyl)-D-glycerate; 2-O-(alpha-D-mannosyl)-D-glycerate; 2-O-(alpha-Mannopyranosyl)-D-glycerate; 2-O-alpha-Mannosyl-D-glycerate; 2-O-alpha-mannosyl-D-glycerate; alpha-Mannosylglycerate; mannosylglycerate",
            "BiGG: manglyc",
            "EcoCyc: 2-O-ALPHA-MANNOSYL-D-GLYCERATE",
            "KEGG: C11544",
            "MetaCyc: 2-O-ALPHA-MANNOSYL-D-GLYCERATE",
            "iAF1260: manglyc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -317.88,
        "deltagerr": 1.62,
        "formula": "C9H15O9",
        "id": "cpd08374",
        "inchikey": "DDXCFDOPXBPUJC-WEDYNZIRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "alpha-Mannosylglycerate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.35;1:9:14.72;1:11:15.20;1:14:13.19;1:16:14.25;1:17:12.21",
        "pkb": "1:2:-4.39;1:11:-3.05;1:14:-3.65;1:16:-3.68;1:17:-3.95;1:18:-2.98",
        "smiles": "O=C([O-])C(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "copre8",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 8; Cobalt-precorrin-8; cobalt-precorrin 8",
            "BiGG: copre8",
            "KEGG: C11545",
            "iAF692: copre8",
            "iGT196: copre8",
            "iMA945: copre8"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H53CoN4O14",
        "id": "cpd08375",
        "inchikey": "DPVDDBUQBNNVPO-WTEINHRPSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.0,
        "name": "Cobalt-precorrin 8",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.55;1:23:3.55;1:31:4.28;1:43:3.82;1:49:3.17;1:54:4.05;1:57:4.93",
        "pkb": "1:13:8.84",
        "smiles": "CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]1)/C(C)=C1/[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])N1[Co+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(beta-D-Glucosyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(beta-D-Glucosyl)-sn-glycerol; 2-(beta-D-glucosyl)-sn-glycerol; 2-O-(beta-D-glucopyranosyl)-glycerol",
            "BiGG: glcglyc",
            "KEGG: C11546",
            "MetaCyc: 2-BETA-D-GLUCOSYL-SN-GLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.04,
        "deltagerr": 0.45,
        "formula": "C9H18O8",
        "id": "cpd08376",
        "inchikey": "AQTKXCPRNZDOJU-SYHAXYEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "2-(beta-D-Glucosyl)-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.21;1:10:14.50;1:11:13.17;1:12:14.87;1:15:14.08;1:17:15.31",
        "pkb": "1:2:-4.96;1:4:-4.09;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:15:-2.97;1:17:-2.97",
        "smiles": "OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mi1456p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol 1,4,5,6-tetrakisphosphate; 1D-myo-inositol (1,4,5,6)-tetrakisphosphate; D-myo-Inositol 1,4,5,6-tetrakisphosphate; D-myo-inositol (1,4,5,6)-tetrakisphosphate; I(1,4,5,6)P4; Inositol 1,4,5,6-tetrakisphosphate; Ins(1,4,5,6)P4; inositol (1,4,5,6)-tetrakisphosphate",
            "AraCyc: INOSITOL-1456-TETRAKISPHOSPHATE",
            "BiGG: mi1456p",
            "BrachyCyc: INOSITOL-1456-TETRAKISPHOSPHATE",
            "KEGG: C11555",
            "MetaCyc: INOSITOL-1456-TETRAKISPHOSPHATE"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd08377",
        "inchikey": "MRVYFOANPDTYBY-YORTWTKJSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Inositol 1,4,5,6-tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.24;1:4:6.14;1:10:1.07;1:11:5.32;1:22:1.51;1:23:5.77;1:26:0.69;1:28:6.58",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol",
            "KEGG: C11560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.37,
        "deltagerr": 3.2,
        "formula": "C20H21N3O",
        "id": "cpd08378",
        "inchikey": "OMHHJCAKLOMROZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.24",
        "pkb": "1:18:-3.13;1:19:3.42",
        "smiles": "Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc32)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide; 2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide",
            "KEGG: C11561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.57,
        "deltagerr": 3.1,
        "formula": "C22H19ClN4O2",
        "id": "cpd08379",
        "inchikey": "SPTYBDFZJXCPIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.33",
        "pkb": "1:4:-4.96;1:20:-0.78;1:23:-3.79",
        "smiles": "Cc1cc(OCC(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine; N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)-guanidine",
            "KEGG: C11562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.57,
        "deltagerr": 4.01,
        "formula": "C19H18ClN5O",
        "id": "cpd08380",
        "inchikey": "INZNPXHWACTNAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.94;1:18:15.59",
        "pkb": "1:7:-7.72;1:9:2.05;1:13:-9.90;1:16:3.48",
        "smiles": "Cc1ccc2c(C)nc(N/C(N)=N/C(=O)Cc3ccc(Cl)cc3)nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline",
            "KEGG: C11563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.52,
        "deltagerr": 3.49,
        "formula": "C25H21N3O2",
        "id": "cpd08381",
        "inchikey": "PEWFNMCLKSQIOA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-3.47;1:9:-5.49;1:10:-6.80;1:17:1.80",
        "smiles": "COc1cc2cnc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide",
            "KEGG: C11564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.09,
        "deltagerr": 2.89,
        "formula": "C22H18N2O4",
        "id": "cpd08382",
        "inchikey": "HPLQXQMAOFYMSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:16:7.93;1:17:17.05;1:20:12.79",
        "pkb": "1:8:-0.14;1:16:-6.20;1:19:-8.61;1:21:-4.88",
        "smiles": "Cc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene",
            "KEGG: C11565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.78,
        "deltagerr": 2.6,
        "formula": "C18H15N3",
        "id": "cpd08383",
        "inchikey": "SSXFTSIOKPEQLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:5.93",
        "smiles": "C=CCn1c2ccccc2n2cc(-c3ccccc3)nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole",
            "KEGG: C11566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.82,
        "deltagerr": 2.45,
        "formula": "C16H13ClN2O2",
        "id": "cpd08384",
        "inchikey": "XARXXOJWHQUSIS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-6.01;1:12:-1.21;1:20:-5.17",
        "smiles": "COc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine; 2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine",
            "KEGG: C11567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.73,
        "deltagerr": 4.21,
        "formula": "C18H19N3S2",
        "id": "cpd08385",
        "inchikey": "SGJOGZCAZRQAMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-3.34;1:12:3.58",
        "smiles": "Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCCC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester",
            "KEGG: C11568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 233.7,
        "deltagerr": 4.17,
        "formula": "C22H17N3O2",
        "id": "cpd08386",
        "inchikey": "AKCPGFVZRKPWCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.92;1:12:1.64;1:26:-7.41",
        "smiles": "CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-(1-Phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol; 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol",
            "KEGG: C11569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 214.31,
        "deltagerr": 3.81,
        "formula": "C20H15N3O2",
        "id": "cpd08387",
        "inchikey": "ZSVXKCSZMLMPBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:8.40;1:25:9.07",
        "pkb": "1:3:-0.08;1:5:-7.26;1:24:-5.73;1:25:-5.70",
        "smiles": "Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole",
            "KEGG: C11570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.87,
        "deltagerr": 2.53,
        "formula": "C13H9ClN2OS",
        "id": "cpd08388",
        "inchikey": "YYYQPKTVZBOSKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-1.93",
        "smiles": "Cc1ccc(-c2nnc(-c3ccccc3Cl)o2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole",
            "KEGG: C11571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.34,
        "deltagerr": 3.4,
        "formula": "C16H16N2S",
        "id": "cpd08389",
        "inchikey": "IMUKUMUNZJILCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:4.17",
        "smiles": "Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,8-Di-DMA-chrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,8-Di-(3,3-DMA)chrysin; 6,8-Di-(3,3-dimethylallyl)chrysin; 6,8-Di-DMA-chrysin",
            "KEGG: C11573"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.18,
        "deltagerr": 2.81,
        "formula": "C25H25O4",
        "id": "cpd08390",
        "inchikey": "RGGJEENSFLRVRP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "6,8-Di-DMA-chrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.95;1:19:6.22",
        "pkb": "1:10:-5.39;1:17:-8.09;1:18:-6.43;1:19:-7.79",
        "smiles": "CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Geranylchrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Geranylchrysin",
            "KEGG: C11574"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.93,
        "deltagerr": 2.68,
        "formula": "C25H25O4",
        "id": "cpd08391",
        "inchikey": "ZGOCQRKXVIGZMZ-SFQUDFHCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "6-Geranylchrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.00;1:19:6.39",
        "pkb": "1:10:-5.38;1:17:-8.09;1:18:-6.43;1:19:-7.74",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Geranylchrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Geranylchrysin",
            "KEGG: C11575"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.93,
        "deltagerr": 2.68,
        "formula": "C25H25O4",
        "id": "cpd08392",
        "inchikey": "LUWBCNVXYBOLTM-SFQUDFHCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "8-Geranylchrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.13;1:19:6.41",
        "pkb": "1:10:-5.39;1:17:-8.09;1:18:-6.38;1:19:-7.74",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(3,3-DMA)galangin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(3,3-DMA)galangin; 6-(3,3-Dimethylallyl)galangin",
            "KEGG: C11576"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.28,
        "deltagerr": 2.61,
        "formula": "C20H17O5",
        "id": "cpd08393",
        "inchikey": "DLUFCWQGHRQRMG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "6-(3,3-DMA)galangin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.79;1:19:6.20;1:25:9.96",
        "pkb": "1:10:-5.45;1:17:-8.88;1:18:-6.45;1:19:-7.75;1:25:-3.74",
        "smiles": "CC(C)=CCc1c([O-])cc2oc(-c3ccccc3)c(O)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylgalangin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylgalangin; 5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one",
            "KEGG: C11577"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -83.47,
        "deltagerr": 2.5,
        "formula": "C16H11O5",
        "id": "cpd08394",
        "inchikey": "LYISDADPVOHJBJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "3-Methylgalangin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.98;1:19:6.38",
        "pkb": "1:10:-6.67;1:17:-9.87;1:18:-6.40;1:19:-7.70;1:20:-4.87",
        "smiles": "COc1c(-c2ccccc2)oc2cc([O-])cc(O)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-(3,3-DMA)-3-methylgalangin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(3,3-DMA)-3-methylgalangin; 8-(3,3-Dimethylallyl)-3-methylgalangin",
            "KEGG: C11578"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.63,
        "deltagerr": 2.64,
        "formula": "C21H19O5",
        "id": "cpd08395",
        "inchikey": "OYPUUKBKGMMPPS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "8-(3,3-DMA)-3-methylgalangin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.93;1:14:6.21",
        "pkb": "1:4:-6.68;1:11:-9.87;1:13:-6.40;1:14:-7.75;1:17:-4.88",
        "smiles": "COc1c(-c2ccccc2)oc2c(CC=C(C)C)c([O-])cc(O)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-(1,1-DMA)-3-methylgalangin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(1,1-DMA)-3-methylgalangin; 8-(1,1-Dimethylallyl)-3-methylgalangin",
            "KEGG: C11579"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.96,
        "deltagerr": 2.65,
        "formula": "C21H19O5",
        "id": "cpd08396",
        "inchikey": "AFLRJCXCYQMRGE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "8-(1,1-DMA)-3-methylgalangin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.92;1:17:6.17",
        "pkb": "1:8:-6.68;1:14:-9.87;1:16:-6.40;1:17:-7.76;1:19:-4.88",
        "smiles": "C=CC(C)(C)c1c([O-])cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-(1,1-DMA)kaempferide",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(1,1)-DMA-kaempferide; 8-(1,1)-dimethylallyl-kaempferide; 8-(1,1-DMA)kaempferide; 8-(1,1-Dimethylallyl)kaempferide; 8-(1,1-dimethylallyl) kaempferide",
            "KEGG: C11580",
            "MetaCyc: CPD-14974"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -101.44,
        "deltagerr": 2.78,
        "formula": "C21H19O6",
        "id": "cpd08397",
        "inchikey": "ZETKATWNOCCPNF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "8-(1,1-DMA)kaempferide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.91;1:15:6.17;1:17:9.92",
        "pkb": "1:6:-5.57;1:12:-8.90;1:14:-6.40;1:15:-7.76;1:17:-3.76;1:23:-4.74",
        "smiles": "C=CC(C)(C)c1c([O-])cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-(1,1-DMA)galangin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(1,1-DMA)galangin; 8-(1,1-Dimethylallyl)galangin",
            "KEGG: C11581"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -76.61,
        "deltagerr": 2.61,
        "formula": "C20H17O5",
        "id": "cpd08398",
        "inchikey": "VEXSVXVQCSMKRX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "8-(1,1-DMA)galangin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.91;1:14:6.17;1:16:9.95",
        "pkb": "1:5:-5.46;1:11:-8.88;1:13:-6.40;1:14:-7.76;1:16:-3.75",
        "smiles": "C=CC(C)(C)c1c([O-])cc(O)c2c(=O)c(O)c(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Chlorophenylhydrazine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chlorophenylhydrazine hydrochloride; o-Chlorophenylhydrazine hydrochloride",
            "KEGG: C11582"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 38.78,
        "deltagerr": 1.13,
        "formula": "C6H7Cl2N2",
        "id": "cpd08399",
        "inchikey": "ADODRSVGNHNKAT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "o-Chlorophenylhydrazine hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.33;2:1:-7.00",
        "pkb": "1:7:-3.83;1:8:4.87",
        "smiles": "NNc1ccccc1Cl.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Glutathionyl cyclophosphamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Glutathionyl cyclophosphamide",
            "AlgaGEM: S_4_45_Glutathionyl_32_cyclophosphamide_c",
            "AraGEM: S_4_45_Glutathionyl_32_cyclophosphamide_c",
            "KEGG: C11583",
            "iRS1563: M_C11583_c",
            "iRS1597: C11583_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H29Cl2N5O8PS",
        "id": "cpd08400",
        "inchikey": "CXEDBYAXQXFDHD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "4-Glutathionyl cyclophosphamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.09;1:14:1.80;1:16:15.34;1:20:3.87;1:23:13.23",
        "pkb": "1:9:-1.83;1:13:9.31",
        "smiles": "[NH3+]C(CCC(=O)NC(CSC1CCOP(=O)(N(CCCl)CCCl)N1)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylumbelliferyl glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylumbelliferone glucuronide; 4-Methylumbelliferyl glucuronide",
            "KEGG: C11584"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -268.78,
        "deltagerr": 2.27,
        "formula": "C16H15O9",
        "id": "cpd08401",
        "inchikey": "ARQXEQLMMNGFDU-JHZZJYKESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "4-Methylumbelliferyl glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.80;1:7:12.22;1:10:14.76;1:11:13.27;1:12:2.97",
        "pkb": "1:1:-5.37;1:3:-4.34;1:7:-3.95;1:10:-3.69;1:11:-3.73;1:25:-6.98",
        "smiles": "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylumbelliferyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylumbelliferone sulfate; 4-Methylumbelliferyl sulfate",
            "KEGG: C11585"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -181.58,
        "deltagerr": 1.82,
        "formula": "C10H7O6S",
        "id": "cpd08402",
        "inchikey": "FUYLLJCBCKRIAL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "4-Methylumbelliferyl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:-2.32",
        "pkb": "1:13:-6.95",
        "smiles": "Cc1cc(=O)oc2cc(OS(=O)(=O)[O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthyl glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthyl glucuronide; alpha-Naphthyl-beta-D-glucuronide",
            "KEGG: C11586"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.85,
        "deltagerr": 1.68,
        "formula": "C16H15O7",
        "id": "cpd08403",
        "inchikey": "KEQWBZWOGRCILF-JHZZJYKESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "1-Naphthyl glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.80;1:7:12.22;1:10:14.76;1:11:13.27;1:12:3.57",
        "pkb": "1:1:-5.39;1:3:-4.35;1:7:-3.95;1:10:-3.69;1:11:-3.73",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BQ 123",
        "abstract_compound": null,
        "aliases": [
            "Name: BQ 123; Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]",
            "KEGG: C11587"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 243.11,
        "deltagerr": 4.81,
        "formula": "C31H41N6O7",
        "id": "cpd08404",
        "inchikey": "VYCMAAOURFJIHD-PJNXIOHISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "BQ 123",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.16;1:11:11.17;1:12:17.95;1:19:11.65;1:24:10.68;1:28:12.44;1:38:4.04",
        "pkb": "",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cechddd",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate; 3-(cis-5,6-Dihydroxycyclohexa-1,3-dien-1-yl)propanoate; 3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate; cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol; cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol; cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol; cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol",
            "BiGG: cechddd",
            "EcoCyc: CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL",
            "KEGG: C11588",
            "MetaCyc: CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL",
            "iAF1260: cechddd"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.97,
        "deltagerr": 1.71,
        "formula": "C9H11O4",
        "id": "cpd08405",
        "inchikey": "RKDFGWAXBBGKMR-APPZFPTMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.34;1:8:14.81;1:12:4.38",
        "pkb": "1:7:-3.43;1:8:-3.34",
        "smiles": "O=C([O-])CCC1=CC=C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BQ 518",
        "abstract_compound": null,
        "aliases": [
            "Name: BQ 518",
            "KEGG: C11589"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H37N6O7S",
        "id": "cpd08406",
        "inchikey": "KXUDUVUGZWJNHV-QEXRHJMMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "BQ 518",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:16.16;1:11:11.24;1:12:17.95;1:19:11.92;1:24:10.30;1:28:10.79;1:36:4.01",
        "pkb": "",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@@H](c2cccs2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beauvericin",
        "abstract_compound": null,
        "aliases": [
            "Name: Beauvericin",
            "KEGG: C11590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H57N3O9",
        "id": "cpd08407",
        "inchikey": "GYSCAQFHASJXRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.0,
        "name": "Beauvericin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.80;1:10:19.28;1:16:19.76",
        "pkb": "1:19:-8.62;1:23:-5.97;1:32:-9.25;1:36:-6.48;1:49:-6.98",
        "smiles": "CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIDS",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid; 4,4'-diisothiocyanostilbene-2,2'-disulfonate; 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid; DIDS",
            "KEGG: C11591",
            "MetaCyc: CPD-8783",
            "PlantCyc: CPD-8783"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8N2O6S4",
        "id": "cpd08408",
        "inchikey": "YSCNMFDFYJUPEF-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "DIDS",
        "notes": [
            "GC"
        ],
        "pka": "1:7:-3.23;1:22:-2.61",
        "pkb": "1:11:-1.52;1:26:-2.04",
        "smiles": "O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyl pyrocarbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: DEPC; Diethyl pyrocarbonate; diethylpyrocarbonate",
            "AraCyc: DIETHYLPYROCARBONATE",
            "CornCyc: DIETHYLPYROCARBONATE",
            "EcoCyc: DIETHYLPYROCARBONATE",
            "KEGG: C11592",
            "MetaCyc: DIETHYLPYROCARBONATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.86,
        "deltagerr": 0.98,
        "formula": "C6H10O5",
        "id": "cpd08409",
        "inchikey": "FFYPMLJYZAEMQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Diethyl pyrocarbonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-5.59;1:7:-9.10",
        "smiles": "CCOC(=O)OC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E3040",
        "abstract_compound": null,
        "aliases": [
            "Name: E3040",
            "KEGG: C11593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.41,
        "deltagerr": 2.76,
        "formula": "C16H17N3OS",
        "id": "cpd08410",
        "inchikey": "IONAQTGMWFXHIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "E3040",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.64;1:13:9.68",
        "pkb": "1:9:4.72;1:10:-6.27;1:13:-5.54;1:18:5.50",
        "smiles": "CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E3040 sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: E3040 sulfate",
            "KEGG: C11594"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.09,
        "deltagerr": 2.84,
        "formula": "C16H16N3O4S2",
        "id": "cpd08411",
        "inchikey": "LPZDTQCWCMPFND-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "E3040 sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.53;1:23:-2.00",
        "pkb": "1:9:4.60;1:10:-6.35;1:18:5.47",
        "smiles": "CNc1nc2c(Cc3cccnc3)c(C)c(OS(=O)(=O)[O-])c(C)c2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E3040 glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: E3040 glucuronide",
            "KEGG: C11595"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.29,
        "deltagerr": 3.14,
        "formula": "C22H24N3O7S",
        "id": "cpd08412",
        "inchikey": "RJBKVKVYNJTHJS-DQSYDGHTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 474.0,
        "name": "E3040 glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.81;1:6:12.22;1:9:14.76;1:10:13.27;1:11:3.82;1:23:17.55",
        "pkb": "1:6:-3.95;1:9:-3.69;1:10:-3.73;1:22:4.73;1:23:-6.29;1:30:5.50",
        "smiles": "CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(C)c2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FMLP",
        "abstract_compound": null,
        "aliases": [
            "Name: FMLP; N-Formyl-L-methionyl-L-leucyl-L-phenylalanine",
            "KEGG: C11596"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 174.88,
        "deltagerr": 1.82,
        "formula": "C21H30N3O5S",
        "id": "cpd08413",
        "inchikey": "PRQROPMIIGLWRP-BZSNNMDCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "FMLP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.99;1:5:14.39;1:16:12.41;1:19:13.61",
        "pkb": "1:7:-3.58;1:21:-1.40;1:26:-5.48",
        "smiles": "CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grepafloxacin glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Grepafloxacin 3-glucuronide; Grepafloxacin glucuronide",
            "KEGG: C11597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.58,
        "deltagerr": 2.92,
        "formula": "C25H30FN3O9",
        "id": "cpd08414",
        "inchikey": "XFRNDEMKHRYQIZ-NWHISXNDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "Grepafloxacin glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.80;1:6:12.21;1:9:14.76;1:10:13.27;1:11:2.65",
        "pkb": "1:6:-3.96;1:9:-3.69;1:10:-3.73;1:20:0.05;1:29:-7.02;1:32:8.85",
        "smiles": "Cc1c(F)c(N2CC[NH2+]C(C)C2)cc2c1c(=O)c(C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)cn2C1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxylamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxylamine hydrochloride",
            "KEGG: C11598"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.9,
        "deltagerr": 0.8,
        "formula": "H3ClNO",
        "id": "cpd08415",
        "inchikey": "WTDHULULXKLSOZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 33.0,
        "name": "Hydroxylamine hydrochloride",
        "notes": [
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        ],
        "pka": "1:2:17.65;2:1:-7.00",
        "pkb": "1:1:3.94;1:2:-8.70",
        "smiles": "NO.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAARh123",
        "abstract_compound": null,
        "aliases": [
            "Name: IAARh123; [125I]Iodoaryl azido-rhodamine 123",
            "KEGG: C11599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H18IN5O5",
        "id": "cpd08416",
        "inchikey": "WFZQGPPPBBWCIP-FRTDBYGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.0,
        "name": "IAARh123",
        "notes": [
            "GC"
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        "pka": "1:25:14.90;1:35:6.25",
        "pkb": "1:24:7.49;1:26:-6.95;1:29:-4.38;1:35:-6.85",
        "smiles": "COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(NC(=O)c3ccc(N=[N+]=[N-])c([125I])c3[O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IACI",
        "abstract_compound": null,
        "aliases": [
            "Name: IACI; N-(Hydrocinchonidin-8'-yl)-4-azido-2-hydroxybenzamide",
            "KEGG: C11600"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28IN6O3",
        "id": "cpd08417",
        "inchikey": "VWFWJPJMAFRNET-MQWMPURMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.0,
        "name": "IACI",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.54;1:34:13.76;1:36:6.95",
        "pkb": "1:4:-5.56;1:20:2.79;1:26:9.23;1:34:-3.29;1:36:-6.64",
        "smiles": "CC[C@H]1C[NH+]2CCC1C[C@H]2[C@H](O)c1ccnc2c(NC(=O)c3cc([125I])c(N=[N+]=[N-])cc3O)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LDS-751",
        "abstract_compound": null,
        "aliases": [
            "Name: LDS-751",
            "KEGG: C11601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23ClN2O4S",
        "id": "cpd08418",
        "inchikey": "FWTLKTVVDHEQMM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "LDS-751",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:5:-7.06",
        "pkb": "1:22:4.82",
        "smiles": "CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MC-207,110",
        "abstract_compound": null,
        "aliases": [
            "Name: MC-207,110",
            "KEGG: C11602"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 349.25,
        "deltagerr": 2.23,
        "formula": "C25H32N6O2",
        "id": "cpd08419",
        "inchikey": "ZNHUFUZDUQRKBB-VXKWHMMOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "MC-207,110",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.67;1:7:13.51",
        "pkb": "1:1:7.68;1:16:-4.27;1:30:-1.02;1:33:11.89",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monochloro-monoglutathionyl melphalan",
        "abstract_compound": null,
        "aliases": [
            "Name: Monochloro-monoglutathionyl melphalan",
            "KEGG: C11603"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 66.13,
        "deltagerr": 2.45,
        "formula": "C23H33ClN5O8S",
        "id": "cpd08420",
        "inchikey": "FVSFUWLXGAPZDK-RGBJRUIASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "Monochloro-monoglutathionyl melphalan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.48;1:14:1.97;1:16:14.62;1:20:3.20;1:37:1.34",
        "pkb": "1:13:9.10;1:22:4.13;1:36:9.72",
        "smiles": "[NH3+]C(Cc1ccc(N(CCCl)CCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-t-Boc-deacetyl-leupeptin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-t-Boc-deacetyl-leupeptin; N-tert-Butyloxycarbonyl-deacetyl-leupeptin",
            "KEGG: C11604"
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        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 3.03,
        "formula": "C23H45N6O5",
        "id": "cpd08421",
        "inchikey": "DBKWAMISRGINGJ-ABHNRTSZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "N-t-Boc-deacetyl-leupeptin",
        "notes": [
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            "EQ"
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        "pka": "1:2:12.49;1:6:13.00;1:11:18.86;1:15:13.91",
        "pkb": "1:7:-3.20;1:27:-0.78;1:30:11.91",
        "smiles": "CC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-DNP-Cys",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl 2,4-dinitrophenyl cysteine; N-Acetyl-S-(2,4-dinitrophenyl)-L-cysteine; NAc-DNP-Cys",
            "KEGG: C11605"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10N3O7S",
        "id": "cpd08422",
        "inchikey": "DKCMLZRPNSABAR-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "NAc-DNP-Cys",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.80;1:14:12.47;1:20:2.53",
        "pkb": "1:16:-2.00",
        "smiles": "CC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-FnorLRF-amide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide; NAc-FnorLRF-amide",
            "KEGG: C11606"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 386.22,
        "deltagerr": 2.6,
        "formula": "C32H47N8O5",
        "id": "cpd08423",
        "inchikey": "GPNWSJNNYYTLLQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.0,
        "name": "NAc-FnorLRF-amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.64;1:4:15.78;1:19:13.16;1:23:12.54;1:30:13.68",
        "pkb": "1:42:-1.01;1:45:12.13",
        "smiles": "CCCCC(NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAc-L5Y-amide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-leu-leu-leu-leu-leu-tyr-amide; NAc-L5Y-amide",
            "KEGG: C11607"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 455.16,
        "deltagerr": 3.37,
        "formula": "C41H69N7O8",
        "id": "cpd08424",
        "inchikey": "PKAUOYHYQUVDTL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.0,
        "name": "NAc-L5Y-amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.86;1:4:15.92;1:13:9.50;1:21:13.59;1:29:13.15;1:37:12.30;1:41:12.68;1:49:14.08",
        "pkb": "1:13:-5.96",
        "smiles": "CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nafenopin glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nafenopin glucuronide",
            "KEGG: C11608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.04,
        "deltagerr": 2.48,
        "formula": "C26H29O9",
        "id": "cpd08425",
        "inchikey": "JGFJGYHYYUXOAR-OWOUXODFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "Nafenopin glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.80;1:7:12.21;1:10:14.76;1:11:13.27;1:12:3.17",
        "pkb": "1:3:-4.32;1:7:-3.96;1:10:-3.69;1:11:-3.73;1:25:-5.04;1:35:-7.65",
        "smiles": "CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigericin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigericin; nigericin",
            "KEGG: C11609",
            "MetaCyc: CPD-20898"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -326.26,
        "deltagerr": 7.39,
        "formula": "C40H67O11",
        "id": "cpd08426",
        "inchikey": "DANUORFCFTYTSZ-SJSJOXFOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.0,
        "name": "Nigericin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:4.07;1:39:11.11;1:41:14.47",
        "pkb": "1:20:-3.58;1:21:-4.81;1:27:-4.37;1:39:-4.50;1:41:-3.42;1:46:-4.01",
        "smiles": "CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)[O-])O2)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pepsinostreptin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobutyryl-Val-Val-Sta-Ala-Sta; N-Isobutyrylpepstatin; Pepsinostreptin",
            "KEGG: C11610"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 296.77,
        "deltagerr": 2.8,
        "formula": "C33H60N5O9",
        "id": "cpd08427",
        "inchikey": "QNPQJKICJQEMBY-DAOOESDTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 670.0,
        "name": "Pepsinostreptin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.38;1:7:12.24;1:10:14.15;1:15:12.81;1:18:13.80;1:23:4.32;1:25:14.99;1:28:14.53",
        "pkb": "1:25:-3.10;1:28:-3.08",
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylglucoside",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16O6",
        "id": "cpd08428",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 256.0,
        "name": "Phenylglucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Mikamycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1; Mikamycin B; Pristinamycin IA; Streptogramin B; Vernamycin B alpha",
            "KEGG: C11615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H54N8O10",
        "id": "cpd08429",
        "inchikey": "YGXCETJZBDTKRY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 866.0,
        "name": "Mikamycin B",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.42;1:41:12.13;1:51:15.61;1:61:7.53",
        "pkb": "1:38:4.92;1:60:2.57;1:61:-6.10",
        "smiles": "CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pristinamycin IB",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[N-Methyl-4-(methylamino)-L-phenylalanine]virginiamycin S1; Efepristin; Pristinamycin IB; Vernamycin B beta",
            "KEGG: C11616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 337.94,
        "deltagerr": 5.94,
        "formula": "C44H52N8O10",
        "id": "cpd08430",
        "inchikey": "PCOXSOQWQVRJCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.0,
        "name": "Pristinamycin IB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.43;1:47:15.61;1:48:12.14;1:58:7.53",
        "pkb": "1:56:2.57;1:58:-6.10;1:61:4.65",
        "smiles": "CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(NC)cc2)N(C)C(=O)C2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pristinamycin IC",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-D-Alanine-4-[4-(dimethylamino)-N-methyl-L- phenylalanine]virginiamycin S1; 2-D-Alanine-4-[4-(dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1; Pristinamycin IC; Vernamycin B gamma",
            "KEGG: C11617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 339.64,
        "deltagerr": 6.22,
        "formula": "C44H52N8O10",
        "id": "cpd08431",
        "inchikey": "BYRKDHSWMQLYJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.0,
        "name": "Pristinamycin IC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.45;1:47:15.61;1:48:12.15;1:56:7.53",
        "pkb": "1:54:2.57;1:56:-6.10;1:59:4.92",
        "smiles": "CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Puromycin dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Puromycin dihydrochloride",
            "KEGG: C11618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 249.25,
        "deltagerr": 2.28,
        "formula": "C22H30Cl2N7O5",
        "id": "cpd08432",
        "inchikey": "MKSVFGKWZLUTTO-USYAMCSGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 471.0,
        "name": "Puromycin dihydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.06;1:17:12.35;1:22:14.65;2:1:-7.00;3:1:-7.00",
        "pkb": "1:6:-7.62;1:9:-1.12;1:13:-3.69;1:15:3.65;1:22:-2.97;1:24:-3.53;1:34:8.03",
        "smiles": "COc1ccc(C[C@H]([NH3+])C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spectinomycin dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Spectinomycin dihydrochloride",
            "KEGG: C11619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -227.61,
        "deltagerr": 4.96,
        "formula": "C14H25Cl2N2O7",
        "id": "cpd08433",
        "inchikey": "FOGDPGQSHLLYIK-XYQGXRRISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Spectinomycin dihydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.29;1:13:14.08;1:16:8.53;1:19:18.71;2:1:-7.00;3:1:-7.00",
        "pkb": "1:5:-5.45;1:8:6.70;1:12:-3.48;1:13:-3.31;1:16:-5.57;1:17:-4.30;1:18:9.23",
        "smiles": "CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Syringetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-O-Dimethylmyricetin; 3',5'-dimethylmyricetin; 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone; Syringetin; myricetin 3',5'-dimethyl ether; syringetin",
            "BrachyCyc: SYRINGETIN",
            "KEGG: C11620",
            "MaizeCyc: SYRINGETIN",
            "MetaCyc: SYRINGETIN",
            "PlantCyc: SYRINGETIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.26,
        "deltagerr": 2.98,
        "formula": "C17H13O8",
        "id": "cpd08434",
        "inchikey": "UZMAPBJVXOGOFT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Syringetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.83;1:14:6.38;1:15:10.46;1:23:8.57",
        "pkb": "1:3:-5.67;1:10:-8.89;1:12:-6.40;1:14:-7.70;1:15:-3.98;1:21:-4.55;1:22:-5.09;1:23:-5.87",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tectochrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: Techtochrysin; Tectochrysin",
            "KEGG: C11621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.91,
        "deltagerr": 2.25,
        "formula": "C16H12O4",
        "id": "cpd08435",
        "inchikey": "IRZVHDLBAYNPCT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Tectochrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.37",
        "pkb": "1:5:-5.52;1:8:-8.10;1:10:-6.43;1:14:-4.75",
        "smiles": "COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetramethylrosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetramethylrosamine",
            "KEGG: C11622"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H24ClN2O",
        "id": "cpd08436",
        "inchikey": "XUDZMIGAJMGETI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Tetramethylrosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-6.20;1:22:3.40",
        "smiles": "CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(=[N+](C)C)cc-3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinblastine sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinblastine sulfate",
            "KEGG: C11626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -180.3,
        "deltagerr": 6.06,
        "formula": "C46H60N4O13S",
        "id": "cpd08437",
        "inchikey": "KDQAABAKXDWYSZ-JKDPCDLQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 907.0,
        "name": "Vinblastine sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:6:16.32;2:24:14.41;2:42:10.87",
        "pkb": "2:18:8.26;2:24:-3.06;2:32:8.86;2:34:-1.59;2:42:-4.61;2:52:-6.87;2:58:-7.47",
        "smiles": "CC[C@]1(O)C[C@H]2C[N@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1.O=S(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ortho-Vanadate",
        "abstract_compound": null,
        "aliases": [
            "Name: VO4; Vanadate; ortho-Vanadate; ortho-vanadate; tetraoxovanadate; vanadate",
            "AraCyc: CPD-4584",
            "CornCyc: CPD-4584",
            "EcoCyc: CPD-4584",
            "KEGG: C00754; C11627",
            "MetaCyc: CPD-4584"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2O4V",
        "id": "cpd08438",
        "inchikey": "GFEYTWVSRDLPLE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "ortho-Vanadate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-6.57",
        "smiles": "O=[V]([O-])(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Aminobenzamidine dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Aminobenzamidine dihydrochloride",
            "KEGG: C11628"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.51,
        "deltagerr": 1.89,
        "formula": "C7H10Cl2N3",
        "id": "cpd08439",
        "inchikey": "GHEHNICLPWTXJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "p-Aminobenzamidine dihydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00;3:1:-7.00",
        "pkb": "1:8:12.57;1:10:2.62",
        "smiles": "NC(=[NH2+])c1ccc(N)cc1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-COOH-LTE4NAc",
        "abstract_compound": null,
        "aliases": [
            "Name: (7E,9E,11Z,14Z)-(5S,6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa- 7,9,11,14-tetraen-1,20-dioate; (7E,9E,11Z,14Z)-(5S,6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraen-1,20-dioate; omega-COOH-LTE4NAc; omega-Carboxy-N-acetyl-LTE4",
            "KEGG: C11629"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 130.57,
        "deltagerr": 2.11,
        "formula": "C25H34NO8S",
        "id": "cpd08440",
        "inchikey": "CDLXVLKWNIXANF-KNJAQYGHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "omega-COOH-LTE4NAc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.64;1:14:13.81;1:17:3.83;1:20:4.46;1:35:5.09",
        "pkb": "1:6:-2.99;1:33:-2.00",
        "smiles": "CC(=O)NC(CS[C@H](/C=C/C=C/C=C\\C/C=C\\CCCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15,16-Dihydrobiliverdin",
        "abstract_compound": null,
        "aliases": [
            "Name: 15,16-Dihydrobiliverdin; 15,16-Dihydrobiliverdin IXalpha; 15,16-Dihydrobiliverdin ixa; 15,16-dihydrobiliverdin",
            "ChlamyCyc: 1516-DIHYDROBILIVERDIN",
            "KEGG: C11630",
            "MetaCyc: 1516-DIHYDROBILIVERDIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 238.32,
        "deltagerr": 5.66,
        "formula": "C33H34N4O6",
        "id": "cpd08441",
        "inchikey": "ZQHDSLZHMAUUQK-ZTYGKHTCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "15,16-Dihydrobiliverdin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.82;1:21:11.05;1:23:13.62;1:27:4.46;1:30:15.55;1:43:3.87",
        "pkb": "1:11:5.94;1:38:-0.36",
        "smiles": "C=CC1=C(C)[C@@H](CC2=N/C(=C\\c3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Riburonosylhypoxanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Riburonosylhypoxanthine; 9-riburonosylhypoxanthine",
            "KEGG: C11631",
            "MetaCyc: CPD-7102"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.98,
        "deltagerr": 0.69,
        "formula": "C10H9N4O6",
        "id": "cpd08442",
        "inchikey": "YALKLGGFZOUJBN-SOVPELCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "9-Riburonosylhypoxanthine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:19.73;1:14:12.49;1:15:8.93;1:18:14.05;1:19:2.85",
        "pkb": "1:6:-5.32;1:7:-4.53;1:9:0.58;1:14:-3.86;1:18:-3.75",
        "smiles": "O=C([O-])[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyneuridine aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyneuridine aldehyde; polyneuridine aldehyde",
            "AraCyc: POLYNEURIDINE-ALDEHYDE",
            "CornCyc: POLYNEURIDINE-ALDEHYDE",
            "KEGG: C11632",
            "MaizeCyc: POLYNEURIDINE-ALDEHYDE",
            "MetaCyc: POLYNEURIDINE-ALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H22N2O3",
        "id": "cpd08443",
        "inchikey": "BRJNQOSDCDNITN-QZQCDTMFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Polyneuridine aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.30",
        "pkb": "1:11:5.30;1:22:-8.37;1:25:-7.48",
        "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1[C@@](C=O)(C(=O)OC)[C@@H]2Cc1c3[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Epivellosimine",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Epivellosimine; 16-epivellosimine",
            "AraCyc: 16-EPIVELLOSIMINE",
            "BrachyCyc: 16-EPIVELLOSIMINE",
            "CornCyc: 16-EPIVELLOSIMINE",
            "KEGG: C11633",
            "MetaCyc: 16-EPIVELLOSIMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20N2O",
        "id": "cpd08444",
        "inchikey": "MHASSCPGKAMILD-JNPAWNQGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "16-Epivellosimine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.29;1:20:17.50",
        "pkb": "1:11:5.75;1:22:-7.69",
        "smiles": "C/C=C1/CN2[C@H]3C[C@H]1[C@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vellosimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vellosimine; vellosimine",
            "AraCyc: VELLOSIMINE",
            "CornCyc: VELLOSIMINE",
            "KEGG: C11634",
            "MetaCyc: VELLOSIMINE",
            "PlantCyc: VELLOSIMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20N2O",
        "id": "cpd08445",
        "inchikey": "MHASSCPGKAMILD-PQKPIAESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Vellosimine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.29;1:20:17.50",
        "pkb": "1:11:5.75;1:22:-7.69",
        "smiles": "C/C=C1/CN2[C@H]3C[C@H]1[C@@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarpagan-17-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Deoxysarpagine; 10-deoxysarpagine; Sarpagan-17-ol; sarpagan-17-ol",
            "KEGG: C11635",
            "MetaCyc: 10-DEOXYSARPAGINE",
            "PlantCyc: 10-DEOXYSARPAGINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22N2O",
        "id": "cpd08446",
        "inchikey": "VXTDUGOBAOLMED-VICVVEARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Sarpagan-17-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.38;1:22:15.35",
        "pkb": "1:11:6.48;1:22:-2.62",
        "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Deoxyloganate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Deoxyloganate; 7-deoxyloganate; 7-deoxyloganic acid",
            "KEGG: C11636",
            "MetaCyc: CPD-9981",
            "PlantCyc: CPD-9981"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -283.48,
        "deltagerr": 2.99,
        "formula": "C16H23O9",
        "id": "cpd08447",
        "inchikey": "DSXFHNSGLYXPNG-YDYVGBNJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "7-Deoxyloganate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.14;1:20:12.21;1:23:14.42;1:24:13.20;1:25:15.03",
        "pkb": "1:7:-4.75;1:8:-5.31;1:16:-4.09;1:20:-3.95;1:23:-3.68;1:24:-3.65;1:25:-2.98",
        "smiles": "C[C@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate",
            "KEGG: C11637"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -115.59,
        "deltagerr": 7.04,
        "formula": "C24H37O4",
        "id": "cpd08448",
        "inchikey": "LNOFKAWCANXKAC-LLQZFEROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.67;1:27:18.38",
        "pkb": "1:26:-0.32;1:27:-1.37",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-AMINO-PROPAN-2-ONE-3-PHOSPHATE",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-3-(phosphohydroxy)propan-2-one; 1-amino-propan-2-one 3-phosphate; 1-amino-propan-2-one-3-phosphate; 3-Amino-2-oxopropyl phosphate; 3-amino-1-hydroxyacetone 1-phosphate; 3-amino-1-hydroxyacetone-1-phosphate; 3-amino-2-oxopropyl phosphate",
            "BrachyCyc: 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE",
            "ChlamyCyc: 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE",
            "EcoCyc: 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE",
            "KEGG: C11638",
            "MetaCyc: 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -208.45,
        "deltagerr": 0.4,
        "formula": "C3H7NO5P",
        "id": "cpd08449",
        "inchikey": "HIQNVODXENYOFK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "3-Amino-2-oxopropyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.21;1:4:6.23;1:8:15.65",
        "pkb": "1:9:-8.45;1:10:7.77",
        "smiles": "[NH3+]CC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentaacetyl geniposide",
        "abstract_compound": null,
        "aliases": [
            "Name: Geniposide pentaacetate; Pentaacetyl geniposide",
            "KEGG: C11639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -490.67,
        "deltagerr": 3.92,
        "formula": "C27H34O15",
        "id": "cpd08450",
        "inchikey": "LKXMXUPYWQQHNY-JPGAYEHLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "Pentaacetyl geniposide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-6.38;1:7:-6.77;1:9:-4.74;1:11:-4.09;1:24:-7.80;1:27:-7.08;1:35:-5.28;1:41:-7.39",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2C(COC(C)=O)=CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Patrinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Patrinoside",
            "KEGG: C11640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -349.18,
        "deltagerr": 3.17,
        "formula": "C21H34O11",
        "id": "cpd08451",
        "inchikey": "BGDMXWQJUGENQP-QPCLWJSESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Patrinoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.26;1:11:13.19;1:12:14.71;1:25:15.69;1:26:15.12",
        "pkb": "1:1:-4.08;1:3:-4.95;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:25:-2.64;1:26:-2.87",
        "smiles": "CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4'-Anhydrovinblastine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4'-Anhydrovinblastine",
            "KEGG: C11641"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H58N4O8",
        "id": "cpd08452",
        "inchikey": "FFRFGVHNKJYNOV-DOVUUNBWSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 793.0,
        "name": "3',4'-Anhydrovinblastine",
        "notes": [
            "GC"
        ],
        "pka": "1:34:16.31;1:54:10.87",
        "pkb": "1:7:8.78;1:9:-1.59;1:28:-7.22;1:37:-7.70;1:47:8.13;1:54:-4.61;1:58:-6.74",
        "smiles": "CCC1=C[C@H]2C[N@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Hydroxytabersonine",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Hydroxytabersonine",
            "KEGG: C11642"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O3",
        "id": "cpd08453",
        "inchikey": "XDGRXQNYJMQLPU-VFZBCNBRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "19-Hydroxytabersonine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.00;1:26:14.94",
        "pkb": "1:7:8.70;1:9:-1.87;1:24:-7.27;1:26:-2.86",
        "smiles": "COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CC=C[C@@](C(C)O)(C1)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Hydroxytabersonine",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Hydroxytabersonine; 16-hydroxytabersonine",
            "KEGG: C11643",
            "MetaCyc: 16-HYDROXYTABERSONINE",
            "PlantCyc: 16-HYDROXYTABERSONINE",
            "PoplarCyc: 16-HYDROXYTABERSONINE",
            "SoyCyc: 16-HYDROXYTABERSONINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O3",
        "id": "cpd08454",
        "inchikey": "FXUFRJQCBVSCRZ-ACRUOGEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "16-Hydroxytabersonine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.55;1:26:9.74",
        "pkb": "1:7:8.87;1:9:-2.68;1:24:-7.26;1:26:-5.98",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)ccc14)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lamiide",
        "abstract_compound": null,
        "aliases": [
            "Name: Lamiide",
            "KEGG: C11644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -406.33,
        "deltagerr": 4.13,
        "formula": "C17H26O12",
        "id": "cpd08455",
        "inchikey": "VFYACENSDOLJGQ-SNONCDODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Lamiide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.86;1:10:14.38;1:11:12.15;1:12:14.82;1:19:13.31;1:23:13.77;1:29:15.30",
        "pkb": "1:3:-4.39;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-3.55;1:23:-3.42;1:29:-3.29",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@]1(O)C[C@H](O)[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lamioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Lamioside",
            "KEGG: C11645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -366.93,
        "deltagerr": 4.1,
        "formula": "C18H28O11",
        "id": "cpd08456",
        "inchikey": "KPUSIQDGYABESP-CJHMEAONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Lamioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.10;1:14:13.31;1:15:14.24;1:16:15.18;1:23:12.72;1:29:14.70",
        "pkb": "1:5:-5.04;1:7:-4.16;1:11:-3.95;1:14:-3.68;1:15:-3.65;1:16:-2.98;1:23:-3.77;1:29:-3.32",
        "smiles": "CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C(C)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyloganin tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyloganin tetraacetate",
            "KEGG: C11646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -429.13,
        "deltagerr": 3.68,
        "formula": "C25H34O13",
        "id": "cpd08457",
        "inchikey": "YAAQITKFMRGHMP-JKYGLUIKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "Deoxyloganin tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.39;1:5:-4.74;1:7:-4.09;1:17:-7.08;1:20:-6.78;1:23:-7.80;1:31:-5.28;1:37:-7.39",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyloganic acid tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyloganic acid tetraacetate",
            "KEGG: C11647"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -433.28,
        "deltagerr": 3.44,
        "formula": "C24H31O13",
        "id": "cpd08458",
        "inchikey": "HFOBQUGXWUWGIR-PBVDINMUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 527.0,
        "name": "Deoxyloganic acid tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:4.10",
        "pkb": "1:3:-6.44;1:5:-4.74;1:7:-4.09;1:17:-7.63;1:20:-7.20;1:23:-6.85;1:31:-5.28",
        "smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)[O-])[C@H]3CC[C@H](C)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Epideoxyloganin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Epideoxyloganin",
            "KEGG: C11648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -279.33,
        "deltagerr": 3.02,
        "formula": "C17H26O9",
        "id": "cpd08459",
        "inchikey": "KMHXLGLJTQHEIM-OBFZKGLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "8-Epideoxyloganin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03",
        "pkb": "1:1:-4.75;1:3:-4.09;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.30;1:24:-7.32",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Epideoxyloganic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Epideoxyloganic acid",
            "KEGG: C11649"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -283.48,
        "deltagerr": 2.99,
        "formula": "C16H23O9",
        "id": "cpd08460",
        "inchikey": "DSXFHNSGLYXPNG-PKUPRILXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "8-Epideoxyloganic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03;1:23:4.14",
        "pkb": "1:1:-4.75;1:3:-4.09;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.31",
        "smiles": "C[C@@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Epideoxyloganin tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Epideoxyloganin tetraacetate",
            "KEGG: C11650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -429.13,
        "deltagerr": 3.68,
        "formula": "C25H34O13",
        "id": "cpd08461",
        "inchikey": "YAAQITKFMRGHMP-UMSQOAOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "8-Epideoxyloganin tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.39;1:5:-4.74;1:7:-4.09;1:17:-7.08;1:20:-6.78;1:23:-7.80;1:31:-5.28;1:36:-7.39",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Epiiridodial",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Epiiridodial",
            "KEGG: C11651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.0,
        "deltagerr": 1.99,
        "formula": "C10H16O2",
        "id": "cpd08462",
        "inchikey": "OJGPEAXUHQRLNC-PEBGCTIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "8-Epiiridodial",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:12.10",
        "pkb": "1:1:-4.07;1:8:-4.88",
        "smiles": "CC1=CO[C@@H](O)[C@H]2[C@@H]1CC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Boschnaloside",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Epiiridotrial glucoside; Boschnaloside",
            "KEGG: C11652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.78,
        "deltagerr": 2.99,
        "formula": "C16H24O8",
        "id": "cpd08463",
        "inchikey": "MRIFZKMKTDPBHR-XLOWEYQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Boschnaloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03",
        "pkb": "1:1:-4.70;1:3:-4.07;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.23;1:24:-6.13",
        "smiles": "C[C@@H]1CC[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iridotrial glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Iridotrial glucoside",
            "KEGG: C11653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.78,
        "deltagerr": 2.99,
        "formula": "C16H24O8",
        "id": "cpd08464",
        "inchikey": "MRIFZKMKTDPBHR-MDHPXLNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Iridotrial glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03",
        "pkb": "1:1:-4.70;1:3:-4.07;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.23;1:23:-6.13",
        "smiles": "C[C@H]1CC[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tarennoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Tarennoside",
            "KEGG: C11654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -254.87,
        "deltagerr": 2.99,
        "formula": "C16H22O9",
        "id": "cpd08465",
        "inchikey": "CSSBAEZXGJABKW-SWZHBTMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Tarennoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.35;1:11:13.19;1:12:14.86;1:24:15.39",
        "pkb": "1:1:-4.75;1:3:-4.09;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.30;1:24:-2.74",
        "smiles": "O=CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asperuloside tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Asperuloside tetraacetate",
            "KEGG: C11655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30O15",
        "id": "cpd08466",
        "inchikey": "PNJMLKLECQXAHQ-GGHIHTNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Asperuloside tetraacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:33:18.80",
        "pkb": "1:2:-7.28;1:9:-6.92;1:11:-4.75;1:13:-4.09;1:29:-7.73;1:36:-5.29;1:41:-6.49",
        "smiles": "CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H]1[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Epiiridodial glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Epiiridodial glucoside",
            "KEGG: C11656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -202.48,
        "deltagerr": 2.98,
        "formula": "C16H26O7",
        "id": "cpd08467",
        "inchikey": "UKWQRDBDDIGHEQ-XLOWEYQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "8-Epiiridodial glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03",
        "pkb": "1:1:-4.73;1:3:-4.08;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.30",
        "smiles": "CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iridodial glucoside tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Iridodial glucoside tetraacetate",
            "KEGG: C11657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -352.28,
        "deltagerr": 3.45,
        "formula": "C24H34O11",
        "id": "cpd08468",
        "inchikey": "WRILMBKQMSIVJG-CUBFQIDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "Iridodial glucoside tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.44;1:5:-4.73;1:7:-4.08;1:17:-7.63;1:20:-7.20;1:23:-6.85;1:31:-5.27",
        "smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3CC[C@H](C)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Epiiridodial glucoside tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Epiiridodial glucoside tetraacetate",
            "KEGG: C11658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -352.28,
        "deltagerr": 3.45,
        "formula": "C24H34O11",
        "id": "cpd08469",
        "inchikey": "WRILMBKQMSIVJG-CHBUFIJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "8-Epiiridodial glucoside tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.44;1:5:-4.73;1:7:-4.08;1:17:-7.63;1:20:-7.20;1:23:-6.85;1:31:-5.27",
        "smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3CC[C@@H](C)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxyloganin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxyloganin",
            "KEGG: C11659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -355.4,
        "deltagerr": 3.16,
        "formula": "C17H26O11",
        "id": "cpd08470",
        "inchikey": "GTEDLLYKAJRTNK-UMHDANERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "10-Hydroxyloganin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.26;1:11:13.19;1:12:14.70;1:23:15.69;1:27:15.12",
        "pkb": "1:1:-5.04;1:3:-4.16;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:23:-2.64;1:27:-2.87",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxymorroniside",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxymorroniside",
            "KEGG: C11660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -392.0,
        "deltagerr": 3.75,
        "formula": "C17H26O12",
        "id": "cpd08471",
        "inchikey": "LFIATFJGPFQPKL-IRQZTADNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "10-Hydroxymorroniside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.01;1:10:13.25;1:11:14.24;1:12:14.70;1:28:12.57;1:29:15.18",
        "pkb": "1:3:-4.68;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:25:-4.07;1:28:-3.92;1:29:-2.95",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)OC(O)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Epiloganic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Epiloganic acid",
            "KEGG: C11661"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -323.32,
        "deltagerr": 3.1,
        "formula": "C16H23O10",
        "id": "cpd08472",
        "inchikey": "JNNGEAWILNVFFD-DXNVVGTLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "7-Epiloganic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.31;1:11:13.19;1:12:14.79;1:24:4.07;1:26:15.28",
        "pkb": "1:1:-5.04;1:3:-4.16;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:26:-2.83",
        "smiles": "C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)[O-])[C@H]2C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Epiloganin tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Epiloganin tetraacetate",
            "KEGG: C11662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -468.97,
        "deltagerr": 3.75,
        "formula": "C25H34O14",
        "id": "cpd08473",
        "inchikey": "WZCFCKSAJWMDCC-QXKHIQGTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "7-Epiloganin tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:14.92",
        "pkb": "1:3:-6.91;1:5:-4.74;1:7:-4.09;1:20:-7.72;1:23:-7.28;1:31:-5.28;1:36:-6.49;1:38:-2.83",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1C[C@@H](O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loganin pentaacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Loganin pentaacetate",
            "KEGG: C11663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -506.42,
        "deltagerr": 4.02,
        "formula": "C27H36O15",
        "id": "cpd08474",
        "inchikey": "AEJMLRVPTZEQEF-HISSRJBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "Loganin pentaacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-6.38;1:7:-6.77;1:9:-4.74;1:11:-4.09;1:24:-7.79;1:27:-7.08;1:35:-5.28;1:40:-7.38",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1C[C@H](OC(C)=O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Deoxygeniposide tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Deoxygeniposide tetraacetate",
            "KEGG: C11664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -416.99,
        "deltagerr": 3.66,
        "formula": "C25H32O13",
        "id": "cpd08475",
        "inchikey": "MNFADCCGRFHLCI-IFULQXDOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "10-Deoxygeniposide tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.39;1:5:-4.74;1:7:-4.09;1:17:-7.08;1:20:-6.78;1:23:-7.80;1:31:-5.28;1:37:-7.39",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2C(C)=CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Deoxygardoside metyl ester tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Deoxygardoside metyl ester tetraacetate",
            "KEGG: C11665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -391.35,
        "deltagerr": 4.18,
        "formula": "C25H32O13",
        "id": "cpd08476",
        "inchikey": "ZTIZYRTUEIGISK-IFULQXDOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "7-Deoxygardoside metyl ester tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.39;1:5:-4.74;1:7:-4.09;1:17:-7.08;1:20:-6.78;1:23:-7.80;1:31:-5.28;1:37:-7.39",
        "smiles": "C=C1CC[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Hydroxyiridodial glucoside pentaacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Hydroxyiridodial glucoside pentaacetate",
            "KEGG: C11666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -425.96,
        "deltagerr": 3.68,
        "formula": "C26H36O13",
        "id": "cpd08477",
        "inchikey": "LMOCIFYNGJTLCQ-NALAVQKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "11-Hydroxyiridodial glucoside pentaacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.34;1:5:-4.73;1:7:-4.08;1:17:-7.32;1:20:-7.72;1:23:-7.02;1:31:-5.27;1:39:-6.73",
        "smiles": "CC(=O)OCC1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-epi-11-Hydroxyiridodial glucoside pentaacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-epi-11-Hydroxyiridodial glucoside pentaacetate",
            "KEGG: C11667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -425.96,
        "deltagerr": 3.68,
        "formula": "C26H36O13",
        "id": "cpd08478",
        "inchikey": "LMOCIFYNGJTLCQ-BAWPQQCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "8-epi-11-Hydroxyiridodial glucoside pentaacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.34;1:5:-4.73;1:7:-4.08;1:17:-7.32;1:20:-7.72;1:23:-7.02;1:31:-5.27;1:39:-6.73",
        "smiles": "CC(=O)OCC1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Dehydrologanin tetraacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Dehydrologanin tetraacetate",
            "KEGG: C11668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -462.41,
        "deltagerr": 3.67,
        "formula": "C25H32O14",
        "id": "cpd08479",
        "inchikey": "WXNZYXJASJZABT-SIDXAJJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "7-Dehydrologanin tetraacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:19.62",
        "pkb": "1:3:-6.63;1:5:-4.75;1:7:-4.09;1:23:-7.12;1:31:-5.29;1:37:-7.62",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CC(=O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deutzioside pentaacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deutzioside pentaacetate",
            "KEGG: C11669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -450.94,
        "deltagerr": 5.2,
        "formula": "C25H32O14",
        "id": "cpd08480",
        "inchikey": "CZTGVICQDJFDKK-OIQLKJBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "Deutzioside pentaacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.44;1:5:-4.81;1:7:-4.34;1:20:-7.62;1:23:-7.20;1:30:-5.31;1:36:-3.85;1:38:-6.85",
        "smiles": "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@@H]4[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iridodial glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Iridodial glucoside",
            "KEGG: C11670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -202.48,
        "deltagerr": 2.98,
        "formula": "C16H26O7",
        "id": "cpd08481",
        "inchikey": "UKWQRDBDDIGHEQ-MDHPXLNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Iridodial glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.21;1:10:14.42;1:11:13.20;1:12:15.03",
        "pkb": "1:1:-4.73;1:3:-4.08;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-5.30",
        "smiles": "CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deutzioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Deutzioside",
            "KEGG: C11671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -263.69,
        "deltagerr": 4.75,
        "formula": "C15H22O9",
        "id": "cpd08482",
        "inchikey": "QSOURIMNVDBNHL-HJJINUIOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Deutzioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.20;1:10:14.48;1:11:13.11;1:12:15.05;1:21:13.79",
        "pkb": "1:1:-5.10;1:3:-4.43;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:21:-3.33;1:24:-3.89",
        "smiles": "CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Deoxygeniposidic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Deoxygeniposidic acid",
            "KEGG: C11672"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -271.34,
        "deltagerr": 2.97,
        "formula": "C16H21O9",
        "id": "cpd08483",
        "inchikey": "HOKQPTUPMSNUAF-OGJQONSISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "10-Deoxygeniposidic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.08;1:20:12.21;1:23:14.42;1:24:13.20;1:25:15.03",
        "pkb": "1:7:-4.75;1:8:-5.31;1:16:-4.09;1:20:-3.95;1:23:-3.68;1:24:-3.65;1:25:-2.98",
        "smiles": "CC1=CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geniposidic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Geniposidic acid",
            "KEGG: C11673"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -307.57,
        "deltagerr": 2.99,
        "formula": "C16H21O10",
        "id": "cpd08484",
        "inchikey": "ZJDOESGVOWAULF-OGJQONSISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Geniposidic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.01;1:20:12.21;1:23:14.35;1:24:13.19;1:25:14.86;1:26:15.39",
        "pkb": "1:7:-5.04;1:16:-4.16;1:20:-3.95;1:23:-3.68;1:24:-3.65;1:25:-2.98;1:26:-2.74",
        "smiles": "O=C([O-])C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secogalioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Secogalioside",
            "KEGG: C11674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O12",
        "id": "cpd08485",
        "inchikey": "PSTHWEAXBIXPRZ-VMIBSXOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Secogalioside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.26;1:10:14.42;1:11:13.20;1:12:15.03;1:29:11.30",
        "pkb": "1:3:-3.95;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:25:-4.51;1:27:-5.16;1:29:-4.39",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H]1OC(O)[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Methoxytabersonine",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Methoxytabersonine; 16-methoxytabersonine",
            "KEGG: C11675",
            "MetaCyc: CPD-7164",
            "PlantCyc: CPD-7164"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27N2O3",
        "id": "cpd08486",
        "inchikey": "AEXBRBWRPNGGEZ-FKBYEOEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "16-Methoxytabersonine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.59",
        "pkb": "1:7:8.94;1:9:-2.72;1:24:-7.27;1:26:-5.15",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)ccc14)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lochnericine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lochnericine",
            "KEGG: C11676"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O3",
        "id": "cpd08487",
        "inchikey": "AUVZFRDLRJQTQF-HABJSQLJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Lochnericine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.07",
        "pkb": "1:7:7.57;1:9:-1.87;1:24:-7.13;1:26:-5.74",
        "smiles": "CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CC[NH+](CC3OC31)[C@@H]24",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Horhammericine",
        "abstract_compound": null,
        "aliases": [
            "Name: Horhammericine",
            "KEGG: C11677"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O4",
        "id": "cpd08488",
        "inchikey": "QVNXPWJNUKKMHP-SJSDVCPDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Horhammericine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.00;1:27:14.92",
        "pkb": "1:7:8.64;1:9:-1.87;1:24:-7.41;1:26:-6.73;1:27:-2.88",
        "smiles": "COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CC4OC4[C@@](C(C)O)(C1)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Dialdehyde",
            "KEGG: C11678"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 200.12,
        "deltagerr": 3.04,
        "formula": "C21H25N2O4",
        "id": "cpd08489",
        "inchikey": "ZNZYKNKBJPZETN-WELNAUFTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Dialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.38;1:17:18.18;1:21:8.41",
        "pkb": "1:2:9.39;1:21:-5.65;1:23:-6.75;1:25:-7.37",
        "smiles": "C=C[C@@H](C=O)[C@H](C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21)/C(=C/O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,21-Dehydrocorynantheine aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,21-Dehydrocorynantheine aldehyde",
            "KEGG: C11679"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 31.11,
        "deltagerr": 3.03,
        "formula": "C21H23N2O3",
        "id": "cpd08490",
        "inchikey": "ALAYFJAHDKALQW-AXHNFQJDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "4,21-Dehydrocorynantheine aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:15.01;1:20:8.51",
        "pkb": "1:20:-5.64;1:22:-6.95",
        "smiles": "C=C[C@H]1C=[N+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cathenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cathenamine",
            "KEGG: C11680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.44,
        "deltagerr": 3.89,
        "formula": "C21H22N2O3",
        "id": "cpd08491",
        "inchikey": "BXTHVTLKWJZGAA-ODYMNIRHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Cathenamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:16.36",
        "pkb": "1:9:6.01;1:17:-5.19;1:26:-7.50",
        "smiles": "COC(=O)C1=CO[C@@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-epi-Cathenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-epi-Cathenamine",
            "KEGG: C11681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.44,
        "deltagerr": 3.89,
        "formula": "C21H22N2O3",
        "id": "cpd08492",
        "inchikey": "BXTHVTLKWJZGAA-YFROIQMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "19-epi-Cathenamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:16.36",
        "pkb": "1:9:6.01;1:17:-5.19;1:26:-7.50",
        "smiles": "COC(=O)C1=CO[C@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydroalstonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahydroalstonine",
            "KEGG: C11682"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 8.06,
        "deltagerr": 3.79,
        "formula": "C21H25N2O3",
        "id": "cpd08493",
        "inchikey": "GRTOGORTSDXSFK-DLLGKBFGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Tetrahydroalstonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:16.37",
        "pkb": "1:9:7.33;1:17:-4.98;1:26:-7.36",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-epi-Ajmalicine",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-epi-Ajmalicine",
            "KEGG: C11683"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 8.06,
        "deltagerr": 3.79,
        "formula": "C21H25N2O3",
        "id": "cpd08494",
        "inchikey": "GRTOGORTSDXSFK-XIEZEKGWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "19-epi-Ajmalicine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:16.37",
        "pkb": "1:9:7.33;1:17:-4.98;1:26:-7.36",
        "smiles": "COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MET-enkephalin",
        "abstract_compound": null,
        "aliases": [
            "Name: MET-enkephalin; Methionine enkephalin",
            "KEGG: C11684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.66,
        "deltagerr": 2.22,
        "formula": "C27H35N5O7S",
        "id": "cpd08495",
        "inchikey": "YFGBQHOOROIVKG-FKBYEOEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.0,
        "name": "MET-enkephalin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:12:12.08;1:15:13.45;1:18:12.65;1:21:14.14;1:39:3.61",
        "pkb": "1:7:-5.96;1:10:7.73",
        "smiles": "CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clorgyline",
        "abstract_compound": null,
        "aliases": [
            "Name: Clorgyline; clorgiline; clorgyline",
            "EcoCyc: CPD-7656",
            "KEGG: C11685",
            "MetaCyc: CPD-7656"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 118.31,
        "deltagerr": 5.59,
        "formula": "C13H16Cl2NO",
        "id": "cpd08496",
        "inchikey": "BTFHLQRNAMSNLC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Clorgyline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.32;1:13:8.40",
        "smiles": "C#CC[NH+](C)CCCOc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uracil mustard",
        "abstract_compound": null,
        "aliases": [
            "Name: Uracil mustard",
            "KEGG: C11686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.34,
        "deltagerr": 2.16,
        "formula": "C8H11Cl2N3O2",
        "id": "cpd08497",
        "inchikey": "IDPUKCWIGUEADI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Uracil mustard",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.44;1:5:8.76",
        "pkb": "1:6:-4.39;1:9:-7.32",
        "smiles": "O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aziridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aziridine; aminoethylene; azacyclopropane; azirane; aziridine; dimethylenimine; ethylene-imine; ethylenimine",
            "KEGG: C11687",
            "MetaCyc: AZIRIDINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 51.53,
        "deltagerr": 2.09,
        "formula": "C2H6N",
        "id": "cpd08498",
        "inchikey": "NOWKCMXCCJGMRR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 43.0,
        "name": "Aziridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:8.04",
        "smiles": "C1C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asperlicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Asperlicin",
            "KEGG: C11688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.08,
        "deltagerr": 5.05,
        "formula": "C31H29N5O4",
        "id": "cpd08499",
        "inchikey": "MGMRIOLWEROPJY-FEMCMSFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "Asperlicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.67;1:6:14.32;1:33:17.82;1:35:12.89",
        "pkb": "1:12:0.13;1:21:-1.73;1:32:4.26;1:35:-3.71",
        "smiles": "CC(C)C[C@@H]1NC2N(C1=O)c1ccccc1C2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Curacin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Curacin A; curacin A",
            "BrachyCyc: CPD-10376",
            "KEGG: C11689",
            "MetaCyc: CPD-10376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.45,
        "deltagerr": 2.66,
        "formula": "C23H35NOS",
        "id": "cpd08500",
        "inchikey": "LUEYTMPPCOCKBX-KTJODWGBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Curacin A",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-4.12;1:22:4.35",
        "smiles": "C=CC[C@H](CC/C(C)=C/C=C/CC/C=C\\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epibatidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Epibatidine",
            "KEGG: C11690"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14ClN2",
        "id": "cpd08501",
        "inchikey": "NLPRAJRHRHZCQQ-XVBQNVSMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Epibatidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:10.54;1:9:-0.53",
        "smiles": "Clc1ccc([C@H]2CC3CC[C@@H]2[NH2+]3)cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stemmadenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Stemmadenine",
            "KEGG: C11691"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27N2O3",
        "id": "cpd08502",
        "inchikey": "MBXJCHZRHROMQA-OSZHWHEXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Stemmadenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:16.44;1:26:14.82",
        "pkb": "1:11:7.60;1:18:-7.21;1:26:-2.87",
        "smiles": "C/C=C1/C[NH+]2CCc3c([nH]c4ccccc34)[C@@](CO)(C(=O)OC)[C@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrodotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: TTX; Tetrodotoxin",
            "KEGG: C11692"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N3O8",
        "id": "cpd08503",
        "inchikey": "CFMYXEVWODSLAX-UFHSVNPDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Tetrodotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.34;1:17:15.08;1:18:11.91;1:19:13.73;1:21:12.56;1:22:13.19",
        "pkb": "1:5:-3.78;1:15:-4.84;1:17:-3.15;1:18:-4.09;1:19:-3.51;1:20:9.20;1:21:-4.27;1:22:-3.59",
        "smiles": "[NH2+]=C1NC(O)C2C3OC4(O)O[C@@H](C(O)C2(N1)[C@@H]4O)C3(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoline-3-carboxamides",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinoline-3-carboxamides",
            "KEGG: C11694"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.12,
        "deltagerr": 1.66,
        "formula": "C21H14FN3O2",
        "id": "cpd08504",
        "inchikey": "ACBLGRAOCIXXAL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Quinoline-3-carboxamides",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.24",
        "pkb": "1:2:0.76;1:21:-7.98;1:25:4.93",
        "smiles": "NC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3ccncc3)ccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anandamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide; AEA; AnNH; Anandamide; Arachidonylethanolamide; N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide; N-arachidonoyl ethanolamine; anandamide; arachidonoyl-EA; arachidonylethanolamide",
            "ChlamyCyc: CPD-7598",
            "KEGG: C11695",
            "MetaCyc: CPD-7598",
            "RiceCyc: CPD-7598",
            "SorghumCyc: CPD-7598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 388.65,
        "deltagerr": 2.13,
        "formula": "C22H37NO2",
        "id": "cpd08505",
        "inchikey": "LGEQQWMQCRIYKG-DOFZRALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Anandamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:16.38;1:25:15.44",
        "pkb": "1:17:-1.32;1:25:-2.54",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Practolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Practolol",
            "KEGG: C11696"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 144.78,
        "deltagerr": 1.6,
        "formula": "C14H23N2O3",
        "id": "cpd08506",
        "inchikey": "DURULFYMVIFBIR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Practolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.03;1:12:14.03",
        "pkb": "1:4:-5.31;1:12:-3.20;1:14:9.67;1:16:-4.31",
        "smiles": "CC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cromakalim",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Cromakalim; Levcromakalim",
            "KEGG: C11697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.53,
        "deltagerr": 5.32,
        "formula": "C16H18N2O3",
        "id": "cpd08507",
        "inchikey": "TVZCRIROJQEVOT-CABCVRRESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Cromakalim",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.26",
        "pkb": "1:1:-4.91;1:10:-1.37;1:21:-3.56",
        "smiles": "CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UH-301",
        "abstract_compound": null,
        "aliases": [
            "Name: UH-301",
            "KEGG: C11698"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -18.14,
        "deltagerr": 2.38,
        "formula": "C16H25FNO",
        "id": "cpd08508",
        "inchikey": "FNKBVTBXFLSTPB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "UH-301",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:9.23",
        "pkb": "1:11:-6.23;1:13:10.41",
        "smiles": "CCC[NH+](CCC)C1CCc2c(F)ccc(O)c2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HR 780",
        "abstract_compound": null,
        "aliases": [
            "Name: Glenvastatin; HR 780",
            "KEGG: C11699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 247.18,
        "deltagerr": 2.28,
        "formula": "C27H26FNO3",
        "id": "cpd08509",
        "inchikey": "LJIZUXQINHXGAO-ITWZMISCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "HR 780",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:14.90",
        "pkb": "1:2:4.75;1:30:-7.09;1:32:-2.84",
        "smiles": "CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Deacetylbaccatin III",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Deacetylbaccatin III; 10-deacetylbaccatin III",
            "CornCyc: 10-DEACETYLBACCATIN-III",
            "KEGG: C11700",
            "MaizeCyc: 10-DEACETYLBACCATIN-III",
            "MetaCyc: 10-DEACETYLBACCATIN-III",
            "PlantCyc: 10-DEACETYLBACCATIN-III"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -324.56,
        "deltagerr": 12.42,
        "formula": "C29H36O10",
        "id": "cpd08510",
        "inchikey": "YWLXLRUDGLRYDR-ZHPRIASZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "10-Deacetylbaccatin III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.34;1:22:14.26;1:31:12.64;1:33:14.85",
        "pkb": "1:13:-4.19;1:18:-3.55;1:22:-3.05;1:24:-7.28;1:30:-6.67;1:31:-3.78;1:33:-3.02",
        "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UK-47265",
        "abstract_compound": null,
        "aliases": [
            "Name: UK-47265",
            "KEGG: C11701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.56,
        "deltagerr": 3.24,
        "formula": "C13H12Cl2N6O",
        "id": "cpd08511",
        "inchikey": "CMGCKUPKNSSPER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "UK-47265",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.81",
        "pkb": "1:7:-3.76;1:15:-7.08;1:17:-7.69;1:19:2.30;1:21:1.70",
        "smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ticrynafen",
        "abstract_compound": null,
        "aliases": [
            "Name: Ticrynafen; Tienilic acid",
            "KEGG: C11702"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.51,
        "deltagerr": 2.11,
        "formula": "C13H7Cl2O4S",
        "id": "cpd08512",
        "inchikey": "AGHANLSBXUWXTB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Ticrynafen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.22",
        "pkb": "1:9:-4.96;1:16:-7.95",
        "smiles": "O=C([O-])COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Isoprenaline",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Isoprenaline; Levisoprenaline",
            "KEGG: C11703"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.25,
        "deltagerr": 1.48,
        "formula": "C11H18NO3",
        "id": "cpd08513",
        "inchikey": "JWZZKOKVBUJMES-NSHDSACASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "L-Isoprenaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.38;1:11:12.65;1:12:9.81",
        "pkb": "1:8:-3.20;1:10:8.96;1:11:-6.29;1:12:-6.30",
        "smiles": "CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DuP 697",
        "abstract_compound": null,
        "aliases": [
            "Name: DuP 697",
            "KEGG: C11704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12BrFO2S2",
        "id": "cpd08514",
        "inchikey": "AJFTZWGGHJXZOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.0,
        "name": "DuP 697",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:16.19",
        "pkb": "",
        "smiles": "CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SC-58125",
        "abstract_compound": null,
        "aliases": [
            "Name: SC-58125",
            "KEGG: C11705"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12F4N2O2S",
        "id": "cpd08515",
        "inchikey": "JHBIMJKLBUMNAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "SC-58125",
        "notes": [
            "GC"
        ],
        "pka": "1:24:16.24",
        "pkb": "1:4:-0.41",
        "smiles": "CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SC-57666",
        "abstract_compound": null,
        "aliases": [
            "Name: SC-57666",
            "KEGG: C11706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H17FO2S",
        "id": "cpd08516",
        "inchikey": "GJGZQTGPOKPFES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "SC-57666",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:16.20",
        "pkb": "",
        "smiles": "CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pronetalol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pronetalol; Pronethalol",
            "KEGG: C11707"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 214.43,
        "deltagerr": 1.73,
        "formula": "C15H20NO",
        "id": "cpd08517",
        "inchikey": "HRSANNODOVBCST-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Pronetalol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.08",
        "pkb": "1:13:-3.20;1:14:9.57",
        "smiles": "CC(C)[NH2+]CC(O)c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sultopride",
        "abstract_compound": null,
        "aliases": [
            "Name: Sultopride",
            "KEGG: C11708"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N2O4S",
        "id": "cpd08518",
        "inchikey": "UNRHXEPDKXPRTM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Sultopride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:16.71;1:13:13.22",
        "pkb": "1:11:-5.91;1:17:8.22;1:21:-1.82",
        "smiles": "CC[NH+]1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DU 122290",
        "abstract_compound": null,
        "aliases": [
            "Name: DU 122290",
            "KEGG: C11709"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27N2O3S",
        "id": "cpd08519",
        "inchikey": "PWMDANRQWZFAPB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "DU 122290",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:16.72;1:17:15.31",
        "pkb": "1:13:-4.99;1:22:8.55",
        "smiles": "CC[NH+]1CCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-329",
        "abstract_compound": null,
        "aliases": [
            "Name: Devazepide; MK-329",
            "KEGG: C11710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 293.01,
        "deltagerr": 2.71,
        "formula": "C25H20N4O2",
        "id": "cpd08520",
        "inchikey": "NFHRQQKPEBFUJK-HSZRJFAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "MK-329",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.35;1:24:14.15",
        "pkb": "1:5:0.91;1:23:-3.39",
        "smiles": "CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Succinyl proline",
        "abstract_compound": null,
        "aliases": [
            "Name: Succinyl proline; Succinyl-L-proline; Succinylproline",
            "KEGG: C11711"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -64.6,
        "deltagerr": 1.46,
        "formula": "C9H11NO5",
        "id": "cpd08521",
        "inchikey": "NEBOPDYAXPDYHQ-LURJTMIESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Succinyl proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.32;1:14:3.48",
        "pkb": "1:12:-1.74",
        "smiles": "O=C([O-])CCC(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teprotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Teprotide",
            "KEGG: C11712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 511.21,
        "deltagerr": 6.85,
        "formula": "C53H76N14O12",
        "id": "cpd08522",
        "inchikey": "UUUHXMGGBIUAPW-CSCXCSGISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1100.0,
        "name": "Teprotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.91;1:15:11.15;1:55:12.24;1:60:11.63;1:64:12.52;1:77:3.29",
        "pkb": "1:32:-1.00;1:34:11.96",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Naphthol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Naphthol; 2-hydroxynaphthalene; 2-naphthol; beta-Naphthol; beta-naphthol; betanaphthol",
            "AraCyc: CPD-8131",
            "KEGG: C11713",
            "MetaCyc: CPD-8131",
            "PlantCyc: CPD-8131",
            "iRS1563: M_C11713_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.87,
        "deltagerr": 1.53,
        "formula": "C10H8O",
        "id": "cpd08523",
        "inchikey": "JWAZRIHNYRIHIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "2-Naphthol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.78",
        "pkb": "1:11:-5.50",
        "smiles": "Oc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthol; 1-naphthol; alpha-Naphthol; alpha-hydroxynaphthalene; alpha-naphthol",
            "AraCyc: NAPHTHOL",
            "KEGG: C11714",
            "MetaCyc: NAPHTHOL",
            "PlantCyc: NAPHTHOL",
            "TS_Athaliana: met334_c; met334_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.87,
        "deltagerr": 1.53,
        "formula": "C10H8O",
        "id": "cpd08524",
        "inchikey": "KJCVRFUGPWSIIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "1-Naphthol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.60",
        "pkb": "1:11:-5.59",
        "smiles": "Oc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lucanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: Lucanthone",
            "KEGG: C11715"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.61,
        "deltagerr": 3.11,
        "formula": "C20H25N2OS",
        "id": "cpd08525",
        "inchikey": "FBQPGGIHOFZRGH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Lucanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:18.84",
        "pkb": "1:15:-8.97;1:16:0.43;1:20:9.28",
        "smiles": "CC[NH+](CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mirasan",
        "abstract_compound": null,
        "aliases": [
            "Name: Mirasan",
            "KEGG: C11716"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 49.79,
        "deltagerr": 1.76,
        "formula": "C13H22ClN2",
        "id": "cpd08526",
        "inchikey": "PYCSFZRHAYWHQB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Mirasan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:2.12;1:12:9.48",
        "smiles": "CC[NH+](CC)CCNc1ccc(C)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D1927",
        "abstract_compound": null,
        "aliases": [
            "Name: D1927",
            "KEGG: C11717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 209.91,
        "deltagerr": 2.85,
        "formula": "C21H36N4O5S",
        "id": "cpd08527",
        "inchikey": "JSAZXDIRFNTFPR-CBCUQQMYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "D1927",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.31;1:11:13.86;1:17:12.31;1:29:15.70",
        "pkb": "1:12:-4.65;1:16:-2.57;1:31:-3.77",
        "smiles": "CNC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)CCC1=O)C(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L791456",
        "abstract_compound": null,
        "aliases": [
            "Name: Etoricoxib; L791456",
            "KEGG: C11718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H15ClN2O2S",
        "id": "cpd08528",
        "inchikey": "MNJVRJDLRVPLFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "L791456",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:16.19",
        "pkb": "1:13:1.59;1:21:4.96",
        "smiles": "Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L787257",
        "abstract_compound": null,
        "aliases": [
            "Name: L787257",
            "KEGG: C11719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H13ClN2O2S",
        "id": "cpd08529",
        "inchikey": "CUVUXNULRBGYON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "L787257",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:16.19",
        "pkb": "1:3:4.26;1:19:1.49",
        "smiles": "CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2cccnc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enalaprilat",
        "abstract_compound": null,
        "aliases": [
            "Name: Enalaprilat; Enalaprilate",
            "KEGG: C11720"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 96.36,
        "deltagerr": 2.0,
        "formula": "C18H23N2O5",
        "id": "cpd08530",
        "inchikey": "LZFZMUMEGBBDTC-QEJZJMRPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Enalaprilat",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:3.13;1:25:3.96",
        "pkb": "1:7:-3.59;1:9:7.83",
        "smiles": "C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Candoxatrilat",
        "abstract_compound": null,
        "aliases": [
            "Name: Candoxatrilat",
            "KEGG: C11721"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -194.6,
        "deltagerr": 2.36,
        "formula": "C20H31NO7",
        "id": "cpd08531",
        "inchikey": "ACZWIDANLCXHBM-SKBLSWPDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Candoxatrilat",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.70;1:14:15.42;1:27:4.08",
        "pkb": "1:6:-4.47;1:15:0.48;1:25:-3.83",
        "smiles": "COCCOCC(CC1(C(=O)N[C@H]2CC[C@@H](C(=O)[O-])CC2)CCCC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexobarbital; Hexobarbitone",
            "KEGG: C11723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.14,
        "deltagerr": 1.84,
        "formula": "C12H16N2O3",
        "id": "cpd08532",
        "inchikey": "UYXAWHWODHRRMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Hexobarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.41",
        "pkb": "",
        "smiles": "CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloguanil pamoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloguanil pamoate",
            "KEGG: C11724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.54,
        "deltagerr": 3.21,
        "formula": "C45H44Cl2N10O6",
        "id": "cpd08533",
        "inchikey": "LUNRMKZYOGNOTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "Cycloguanil pamoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.13;2:24:2.38;2:27:2.98;2:28:12.62;2:29:13.30;3:14:16.13",
        "pkb": "1:3:8.18;1:6:5.92;1:14:-8.96;2:28:-6.32;2:29:-6.32;3:3:8.18;3:6:5.92;3:14:-8.96",
        "smiles": "CC1(C)N=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1.CC1(C)N=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LDZ",
        "abstract_compound": null,
        "aliases": [
            "Name: Avizafone; LDZ",
            "KEGG: C11725"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 246.67,
        "deltagerr": 2.33,
        "formula": "C22H29ClN4O3",
        "id": "cpd08534",
        "inchikey": "LTKOVYBBGBGKTA-SFHVURJKSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "LDZ",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.60;1:20:12.29",
        "pkb": "1:16:-7.70;1:19:-6.52;1:23:-4.16;1:25:8.11;1:29:10.20",
        "smiles": "CN(C(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloramphenicol palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloramphenicol palmitate",
            "KEGG: C11726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H42Cl2N2O6",
        "id": "cpd08535",
        "inchikey": "PXKHGMGELZGJQE-ILBGXUMGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "Chloramphenicol palmitate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.56;1:9:9.07",
        "pkb": "1:6:-3.42;1:22:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloramphenicol succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloramphenicol succinate",
            "KEGG: C11727"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15Cl2N2O8",
        "id": "cpd08536",
        "inchikey": "LIRCDOVJWUGTMW-ZWNOBZJWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Chloramphenicol succinate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.56;1:9:8.87;1:26:3.65",
        "pkb": "1:6:-3.42;1:22:-7.04",
        "smiles": "O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clindamycin phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Clindamycin phosphate",
            "KEGG: C11728"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -346.09,
        "deltagerr": 2.34,
        "formula": "C18H33ClN2O8PS",
        "id": "cpd08537",
        "inchikey": "UFUVLHLTWXBHGZ-MGZQPHGTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 503.0,
        "name": "Clindamycin phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.31;1:11:14.24;1:13:12.63;1:29:0.71;1:31:5.73",
        "pkb": "1:6:-4.60;1:10:-3.68;1:11:-3.64;1:19:-2.64;1:20:7.56",
        "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hetacillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hetacillin",
            "KEGG: C11729"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -67.74,
        "deltagerr": 2.32,
        "formula": "C19H22N3O4S",
        "id": "cpd08538",
        "inchikey": "DXVUYOAEDJXBPY-NFFDBFGFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Hetacillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.99;1:11:3.36",
        "pkb": "1:15:-5.71;1:16:-7.81;1:19:5.45",
        "smiles": "CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Foscan",
        "abstract_compound": null,
        "aliases": [
            "Name: Foscan; Temoporfin",
            "KEGG: C11730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H32N4O4",
        "id": "cpd08539",
        "inchikey": "LYPFDBRUNKHDGX-LWQDQPMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 680.0,
        "name": "Foscan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.74;1:4:14.50;1:43:9.12;1:44:9.89;1:45:10.32;1:52:9.54",
        "pkb": "1:2:5.61;1:3:4.53;1:43:-5.50;1:44:-5.50;1:45:-5.50;1:52:-5.50",
        "smiles": "Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chlorobenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chlorobenzamide; m-Chlorobenzamide",
            "KEGG: C11731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.69,
        "deltagerr": 0.62,
        "formula": "C7H6ClNO",
        "id": "cpd08540",
        "inchikey": "MJTGQALMWUUPQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "3-Chlorobenzamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.12",
        "pkb": "1:6:-0.45",
        "smiles": "NC(=O)c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyl phenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethyl phenyl phosphate; Phosphoric acid, diethyl phenyl ester",
            "KEGG: C11732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15O4P",
        "id": "cpd08541",
        "inchikey": "DHTQKXHLXVUBCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Diethyl phenyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-9.17",
        "smiles": "CCOP(=O)(OCC)Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decamethonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Decamethonium",
            "KEGG: C11733"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 117.1,
        "deltagerr": 4.01,
        "formula": "C16H38N2",
        "id": "cpd08542",
        "inchikey": "MTCUAOILFDZKCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Decamethonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Altanserin",
        "abstract_compound": null,
        "aliases": [
            "Name: Altanserin",
            "KEGG: C11734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H22FN3O2S",
        "id": "cpd08543",
        "inchikey": "WMOBIQUBYPHUEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.0,
        "name": "Altanserin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:6.67;1:20:16.64",
        "pkb": "1:10:-5.67;1:15:7.74;1:22:-7.72",
        "smiles": "O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=S)[n-]c3ccccc3c2=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Ethylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Ethylglycine; N-ethylglycine",
            "BiGG: egly",
            "JP_Creinhardtii_MSB: M_egly_e",
            "KEGG: C11735",
            "MetaCyc: CPD-10490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.49,
        "deltagerr": 1.06,
        "formula": "C4H9NO2",
        "id": "cpd08544",
        "inchikey": "YPIGGYHFMKJNKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "N-Ethylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.20",
        "pkb": "1:3:10.43",
        "smiles": "CC[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Floxuridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Fluorodeoxyuridine; Floxuridine",
            "AlgaGEM: S_5_45_Fluorodeoxyuridine_c",
            "AraGEM: S_5_45_Fluorodeoxyuridine_c",
            "KEGG: C11736",
            "iRS1563: M_C11736_c",
            "iRS1597: C11736_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.04,
        "deltagerr": 1.46,
        "formula": "C9H11FN2O5",
        "id": "cpd08545",
        "inchikey": "ODKNJVUHOIMIIZ-RRKCRQDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Floxuridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.91;1:8:14.79;1:11:8.08",
        "pkb": "1:2:-4.31;1:7:-3.24;1:8:-2.98;1:16:-7.82",
        "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CB3717",
        "abstract_compound": null,
        "aliases": [
            "Name: CB3717",
            "KEGG: C11737"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -14.65,
        "deltagerr": 5.89,
        "formula": "C24H21N5O6",
        "id": "cpd08546",
        "inchikey": "LTKHPMDRMUCUEB-IBGZPJMESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "CB3717",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.41;1:25:15.84;1:33:3.24;1:34:4.07",
        "pkb": "1:7:5.23;1:11:-4.76;1:30:-0.99",
        "smiles": "C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-Chlorophenylpiperazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3-Chlorophenyl)piperazine; MCPP; m-Chlorophenylpiperazine; mCPP",
            "KEGG: C11738"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 194.1,
        "deltagerr": 2.5,
        "formula": "C10H14ClN2",
        "id": "cpd08547",
        "inchikey": "VHFVKMTVMIZMIK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "m-Chlorophenylpiperazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:8.87;1:6:-2.25",
        "smiles": "Clc1cccc(N2CC[NH2+]CC2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SB 200646",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea; SB 200646",
            "KEGG: C11739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 219.92,
        "deltagerr": 1.56,
        "formula": "C15H14N4O",
        "id": "cpd08548",
        "inchikey": "OJZZJTLBYXHUSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "SB 200646",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.36;1:10:18.03",
        "pkb": "1:3:4.33;1:9:-6.13",
        "smiles": "Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SB 206553",
        "abstract_compound": null,
        "aliases": [
            "Name: SB 206553",
            "KEGG: C11740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 258.33,
        "deltagerr": 2.2,
        "formula": "C17H16N4O",
        "id": "cpd08549",
        "inchikey": "QJQORSLQNXDVGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "SB 206553",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.56",
        "pkb": "1:4:-5.68;1:21:4.33",
        "smiles": "Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SB 221284",
        "abstract_compound": null,
        "aliases": [
            "Name: SB 221284",
            "KEGG: C11741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H14F3N3OS",
        "id": "cpd08550",
        "inchikey": "OQZOXHCRSXYSPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "SB 221284",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:11.56",
        "pkb": "1:4:-5.66;1:17:4.33",
        "smiles": "CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SB 228357",
        "abstract_compound": null,
        "aliases": [
            "Name: SB 228357",
            "KEGG: C11742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H17F4N3O2",
        "id": "cpd08551",
        "inchikey": "RRJLJKRFFRZRAF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "SB 228357",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:11.30",
        "pkb": "1:4:-4.11;1:23:-5.15;1:29:4.69",
        "smiles": "COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SB 243213",
        "abstract_compound": null,
        "aliases": [
            "Name: SB 243213",
            "KEGG: C11743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H19F3N4O2",
        "id": "cpd08552",
        "inchikey": "ZETBBVYSBABLHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "SB 243213",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:11.77",
        "pkb": "1:4:-4.44;1:17:0.88;1:28:5.44",
        "smiles": "Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salvarsan",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsphenamine; Salvarsan",
            "KEGG: C11744"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12As2Cl2N2O2",
        "id": "cpd08553",
        "inchikey": "VLAXZGHHBIJLAD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Salvarsan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-7.00;2:1:-7.00;3:8:10.08;3:18:10.68",
        "pkb": "3:7:4.35;3:8:-6.01;3:17:3.60;3:18:-6.01",
        "smiles": "Nc1cc([As]=[As]c2ccc(O)c(N)c2)ccc1O.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Succinyl sulfathiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Succinyl sulfathiazole",
            "KEGG: C11745"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H11N3O5S2",
        "id": "cpd08554",
        "inchikey": "JHCOPEAWPBXYPJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Succinyl sulfathiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:13.74;1:12:6.77;1:17:3.36",
        "pkb": "1:4:-4.47;1:20:0.59",
        "smiles": "O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Floxacillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Floxacillin; Flucloxacillin",
            "KEGG: C11748"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.35,
        "deltagerr": 2.94,
        "formula": "C19H16ClFN3O5S",
        "id": "cpd08555",
        "inchikey": "UIOFUWFRIANQPC-JKIFEVAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Floxacillin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.66;1:11:3.75;1:13:13.64",
        "pkb": "1:15:-7.12;1:16:-3.16;1:20:-0.93",
        "smiles": "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin T",
        "abstract_compound": null,
        "aliases": [
            "Name: (p-Aminobenzyl)penicillin; Penicillin T",
            "KEGG: C11749"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.85,
        "deltagerr": 2.02,
        "formula": "C16H18N3O4S",
        "id": "cpd08556",
        "inchikey": "STWKKPXWUYGWTR-MBNYWOFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Penicillin T",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.47;1:10:12.17;1:13:3.48",
        "pkb": "1:9:-6.68;1:17:-2.77;1:24:4.28",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pivampicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pivampicillin",
            "KEGG: C11750"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -159.41,
        "deltagerr": 2.23,
        "formula": "C22H30N3O6S",
        "id": "cpd08557",
        "inchikey": "ZEMIJUDPLILVNQ-ZXFNITATSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "Pivampicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.35;1:13:11.71",
        "pkb": "1:12:-8.02;1:15:-6.71;1:16:-5.79;1:19:7.23;1:28:-7.28",
        "smiles": "CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Talampicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Talampicillin",
            "KEGG: C11751"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -116.35,
        "deltagerr": 2.75,
        "formula": "C24H24N3O6S",
        "id": "cpd08558",
        "inchikey": "SOROUYSPFADXSN-SUWVAFIASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "Talampicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.40;1:13:11.52;1:25:13.36",
        "pkb": "1:12:-8.01;1:15:-6.66;1:16:-5.78;1:19:7.23;1:30:-7.20",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carfecillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbenicillin phenyl; Carfecillin",
            "KEGG: C11752"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.15,
        "deltagerr": 2.42,
        "formula": "C23H21N2O6S",
        "id": "cpd08559",
        "inchikey": "NZDASSHFKWDBBU-KVMCETHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "Carfecillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.29;1:13:11.80;1:16:17.32",
        "pkb": "1:15:-6.29;1:18:-8.66;1:20:-7.39",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefaloridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefaloridin; Cefaloridine; Cefalorizin; Cepaloridin; Cephaloridin; Cephaloridine; Cephaloridinum; Glaxoridin; Kefloridin; Loridine; cephaloridine",
            "EcoCyc: CPD-9228",
            "KEGG: C11754",
            "MetaCyc: CPD-9228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.87,
        "deltagerr": 3.48,
        "formula": "C19H17N3O4S2",
        "id": "cpd08560",
        "inchikey": "CZTQZXZIADLWOZ-CRAIPNDOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Cefaloridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.70;1:9:11.41;1:17:3.09;1:20:19.55",
        "pkb": "1:11:-3.24",
        "smiles": "O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MM13902",
        "abstract_compound": null,
        "aliases": [
            "Name: Epithienamycin E; MM13902",
            "KEGG: C11755"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -224.38,
        "deltagerr": 2.09,
        "formula": "C13H14N2O8S2",
        "id": "cpd08561",
        "inchikey": "FQQFFZPBGYGDSX-NJFHWYBASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "MM13902",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:16.85;1:12:3.25;1:18:14.03;1:23:-1.85",
        "pkb": "1:9:-9.39;1:21:-5.59",
        "smiles": "CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acyl-D-Ala-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl-D-Ala-D-Ala",
            "KEGG: C11757"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O4R",
        "id": "cpd08562",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Acyl-D-Ala-D-Ala",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.66;1:4:12.91;1:7:3.17",
        "pkb": "1:9:-4.96;1:14:1.94",
        "smiles": "*C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mupirocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mupirocin",
            "KEGG: C11758"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 150.06,
        "deltagerr": 1.99,
        "formula": "C26H43O9",
        "id": "cpd08563",
        "inchikey": "MINDHVHHQZYEEK-HBBNESRFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "Mupirocin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.60;1:10:13.10;1:25:4.83;1:34:15.32",
        "pkb": "1:4:-3.88;1:9:-3.32;1:10:-3.58;1:27:-6.81;1:33:-4.49;1:34:-2.71",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amprotropine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amprotropine",
            "KEGG: C11760"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -64.0,
        "deltagerr": 1.63,
        "formula": "C18H30NO3",
        "id": "cpd08564",
        "inchikey": "ORXLOAFNULMXBG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Amprotropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:15.15",
        "pkb": "1:3:10.06;1:11:-7.20;1:13:-2.74",
        "smiles": "CC[NH+](CC)CC(C)(C)COC(=O)C(CO)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tridihexethyl bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tridihexethyl bromide",
            "KEGG: C11761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.51,
        "deltagerr": 2.51,
        "formula": "C21H36BrNO",
        "id": "cpd08565",
        "inchikey": "NXKAZKHSCKBZCB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Tridihexethyl bromide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.69;2:1:-8.00",
        "pkb": "1:23:-3.37",
        "smiles": "CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propantheline chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Propantheline chloride",
            "KEGG: C11762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.01,
        "deltagerr": 3.52,
        "formula": "C23H30ClNO3",
        "id": "cpd08566",
        "inchikey": "BCKRMIBTFWVFEV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Propantheline chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.63;2:1:-7.00",
        "pkb": "1:10:-7.20;1:11:-3.71",
        "smiles": "CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miotine",
        "abstract_compound": null,
        "aliases": [
            "Name: Miotine",
            "KEGG: C11763"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -39.5,
        "deltagerr": 1.69,
        "formula": "C12H19N2O2",
        "id": "cpd08567",
        "inchikey": "KQOUPMYYRQWZLI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Miotine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "1:13:8.80",
        "smiles": "CNC(=O)Oc1cccc(C(C)[NH+](C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sarin",
            "KEGG: C11764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10FO2P",
        "id": "cpd08568",
        "inchikey": "DYAHQFWOVKZOOW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "Sarin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-8.50",
        "smiles": "CC(C)OP(C)(=O)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ProPAM",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-1,6-dihydropyridine-2-carbaldoxime; ProPAM",
            "KEGG: C11765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.82,
        "deltagerr": 3.45,
        "formula": "C7H10N2O",
        "id": "cpd08569",
        "inchikey": "ZWDNKJLSSOTOJV-SOFGYWHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "ProPAM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:11.92",
        "pkb": "1:6:5.64;1:9:1.29",
        "smiles": "CN1C=CCC=C1/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rivastigmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rivastigmine",
            "KEGG: C11766"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -27.63,
        "deltagerr": 2.0,
        "formula": "C14H23N2O2",
        "id": "cpd08570",
        "inchikey": "XSVMFMHYUFZWBK-NSHDSACASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Rivastigmine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:8.80",
        "smiles": "CCN(C)C(=O)Oc1cccc([C@H](C)[NH+](C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanomeline",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanomeline",
            "KEGG: C11767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.62,
        "deltagerr": 2.24,
        "formula": "C14H23N3OS",
        "id": "cpd08571",
        "inchikey": "JOLJIIDDOBNFHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Xanomeline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:6.70;1:10:-6.88;1:12:-2.60",
        "smiles": "CCCCCCOc1nsnc1C1=CCCN(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levonordefrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Levonordefrin; alpha-Methylnoradrenaline",
            "KEGG: C11768"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.0,
        "deltagerr": 1.05,
        "formula": "C9H14NO3",
        "id": "cpd08572",
        "inchikey": "GEFQWZLICWMTKF-CDUCUWFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Levonordefrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.15;1:11:12.64;1:13:9.63",
        "pkb": "1:8:-3.30;1:11:-6.29;1:12:8.96;1:13:-6.30",
        "smiles": "C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-Soterenol",
        "abstract_compound": null,
        "aliases": [
            "Name: R-Soterenol",
            "KEGG: C11769"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21N2O4S",
        "id": "cpd08573",
        "inchikey": "HHRNQOGXBRYCHF-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "R-Soterenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.19;1:11:8.35;1:12:7.86",
        "pkb": "1:8:-3.18;1:10:9.67;1:11:-6.12",
        "smiles": "CC(C)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levalbuterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Salbutamol; Levalbuterol; R-Salbutamol",
            "KEGG: C11770"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 129.64,
        "deltagerr": 1.65,
        "formula": "C13H22NO3",
        "id": "cpd08574",
        "inchikey": "NDAUXUAQIAJITI-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Levalbuterol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.18;1:12:10.12;1:13:15.15",
        "pkb": "1:7:-3.19;1:11:9.40;1:12:-5.25;1:13:-2.94",
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salmefamol",
        "abstract_compound": null,
        "aliases": [
            "Name: Salmefamol",
            "KEGG: C11771"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -64.77,
        "deltagerr": 2.18,
        "formula": "C19H26NO4",
        "id": "cpd08575",
        "inchikey": "VPMWDFRZSIMDKW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Salmefamol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.18;1:12:10.13;1:13:15.15",
        "pkb": "1:8:-3.19;1:11:9.42;1:12:-5.25;1:13:-2.94;1:22:-4.93",
        "smiles": "COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(CO)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCI",
        "abstract_compound": null,
        "aliases": [
            "Name: DCI; Dichloroisoproterenol",
            "KEGG: C11772"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 146.26,
        "deltagerr": 1.17,
        "formula": "C11H16Cl2NO",
        "id": "cpd08576",
        "inchikey": "VKMGSWIFEHZQRS-NSHDSACASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "DCI",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:14.01",
        "pkb": "1:11:9.51;1:15:-3.23",
        "smiles": "CC(C)[NH2+]C[C@H](O)c1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epanolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Epanolol",
            "KEGG: C11773"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -42.53,
        "deltagerr": 5.36,
        "formula": "C20H24N3O4",
        "id": "cpd08577",
        "inchikey": "YARKMNAWFIMDKV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Epanolol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.30;1:26:9.58;1:27:14.06",
        "pkb": "1:9:-5.27;1:13:8.71;1:18:-2.85;1:26:-5.96;1:27:-3.20",
        "smiles": "N#Cc1ccccc1OCC(O)C[NH2+]CCNC(=O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primidolol",
        "abstract_compound": null,
        "aliases": [
            "Name: Primidolol",
            "KEGG: C11774"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 152.77,
        "deltagerr": 1.88,
        "formula": "C17H24N3O4",
        "id": "cpd08578",
        "inchikey": "RETPFDTUCPKFEC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Primidolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:14.09;1:20:10.03",
        "pkb": "1:8:-5.35;1:12:8.53;1:15:-3.20;1:24:-4.67",
        "smiles": "Cc1ccccc1OCC(O)C[NH2+]CCn1cc(C)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xamoterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Xamoterol",
            "KEGG: C11775"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 139.19,
        "deltagerr": 3.0,
        "formula": "C16H26N3O5",
        "id": "cpd08579",
        "inchikey": "DXPOSRCHIDYWHW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Xamoterol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.05;1:9:15.25;1:24:9.95",
        "pkb": "1:1:-5.30;1:5:8.76;1:8:-3.20;1:12:-1.89;1:15:-4.54;1:24:-5.89",
        "smiles": "O=C(NCC[NH2+]CC(O)COc1ccc(O)cc1)N1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gepefrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gepefrine; alpha-Methyl-m-tyramine",
            "KEGG: C11776"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.6,
        "deltagerr": 0.72,
        "formula": "C9H14NO",
        "id": "cpd08580",
        "inchikey": "WTDGMHYYGNJEKQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Gepefrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.36",
        "pkb": "1:7:-5.48;1:10:9.71",
        "smiles": "CC([NH3+])Cc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iproniazid",
        "abstract_compound": null,
        "aliases": [
            "Name: Iproniazid; iproniazid",
            "AraCyc: IPRONIAZID",
            "EcoCyc: IPRONIAZID",
            "KEGG: C11777",
            "MetaCyc: IPRONIAZID",
            "PlantCyc: IPRONIAZID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.78,
        "deltagerr": 1.05,
        "formula": "C9H13N3O",
        "id": "cpd08581",
        "inchikey": "NYMGNSNKLVNMIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Iproniazid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.66",
        "pkb": "1:6:-7.85;1:9:3.82;1:10:2.90",
        "smiles": "CC(C)NNC(=O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetylmorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetylmorphine; O(3)-Monoacetylmorphine",
            "KEGG: C11778"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO4",
        "id": "cpd08582",
        "inchikey": "GMLREHXYJDLZOU-LEPYJNQMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "3-Acetylmorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.78",
        "pkb": "1:3:-7.41;1:14:-5.44;1:20:9.13;1:22:-3.33",
        "smiles": "CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heterocodeine",
        "abstract_compound": null,
        "aliases": [
            "Name: Heterocodeine",
            "KEGG: C11779"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO3",
        "id": "cpd08583",
        "inchikey": "FNAHUZTWOVOCTL-XSSYPUMDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Heterocodeine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.26",
        "pkb": "1:10:-5.50;1:16:9.12;1:18:-4.22;1:20:-5.08",
        "smiles": "CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Ethylmorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Ethylmorphine",
            "KEGG: C11780"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO3",
        "id": "cpd08584",
        "inchikey": "SWYNUDMXTNTERF-SSTWWWIQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "6-Ethylmorphine",
        "notes": [
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        ],
        "pka": "1:20:10.26",
        "pkb": "1:10:-5.50;1:16:9.12;1:18:-4.24;1:20:-5.08",
        "smiles": "CCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Acetylmorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Acetylmorphine; 6-O-Monoacetylmorphine",
            "KEGG: C11781"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO4",
        "id": "cpd08585",
        "inchikey": "JJGYGPZNTOPXGV-SSTWWWIQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "6-Acetylmorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:10.19",
        "pkb": "1:3:-7.04;1:14:-5.43;1:20:9.08;1:23:-5.08",
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydromorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydromorphine",
            "KEGG: C11782"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO3",
        "id": "cpd08586",
        "inchikey": "IJVCSMSMFSCRME-KBQPJGBKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Dihydromorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.15;1:20:10.29",
        "pkb": "1:10:-5.43;1:16:9.24;1:18:-3.17;1:20:-5.08",
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Minovincinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Minovincinine",
            "KEGG: C11783"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27N2O3",
        "id": "cpd08587",
        "inchikey": "BKMGDPNQILJWLI-VFZBCNBRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Minovincinine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.01;1:26:14.99",
        "pkb": "1:7:9.78;1:9:-1.87;1:24:-7.26;1:26:-2.84",
        "smiles": "COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CCC[C@@](C(C)O)(C1)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echitovenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Echitovenine",
            "KEGG: C11784"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H29N2O4",
        "id": "cpd08588",
        "inchikey": "UELNVPGLHDEZFM-PKQGEJGHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Echitovenine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.07",
        "pkb": "1:7:9.95;1:9:-1.87;1:24:-7.47;1:28:-6.84",
        "smiles": "COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2CCC[C@@](C(C)OC(C)=O)(C1)[C@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Normorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Normorphine",
            "KEGG: C11785"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO3",
        "id": "cpd08589",
        "inchikey": "ONBWJWYUHXVEJS-ZTYRTETDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Normorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.78;1:20:10.47",
        "pkb": "1:10:-5.17;1:16:9.77;1:18:-3.33;1:20:-5.08",
        "smiles": "Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morphine N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Morphine N-oxide",
            "KEGG: C11786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H19NO4",
        "id": "cpd08590",
        "inchikey": "AMAPEXTUMXQULJ-APQDOHRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Morphine N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.78;1:20:10.00",
        "pkb": "1:10:-4.96;1:18:-3.33;1:20:-5.09;1:21:3.94",
        "smiles": "C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalorphine",
            "KEGG: C11787"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO3",
        "id": "cpd08591",
        "inchikey": "UIQMVEYFGZJHCZ-SSTWWWIQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Nalorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.78;1:20:10.20",
        "pkb": "1:10:-5.45;1:16:8.81;1:18:-3.33;1:20:-5.08",
        "smiles": "C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methylmorphinan",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methylmorphinan; N-Methyl morphinan",
            "KEGG: C11788"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24N",
        "id": "cpd08592",
        "inchikey": "IHBSVVZENGBQDY-BBWFWOEESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "17-Methylmorphinan",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:10.00",
        "smiles": "C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metazocine",
        "abstract_compound": null,
        "aliases": [
            "Name: Metazocine",
            "KEGG: C11789"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22NO",
        "id": "cpd08593",
        "inchikey": "YGSVZRIZCHZUHB-COLVAYQJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Metazocine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.42",
        "pkb": "1:14:9.58;1:16:-5.45",
        "smiles": "C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenazocine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenazocine",
            "KEGG: C11790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO",
        "id": "cpd08594",
        "inchikey": "ZQHYKVKNPWDQSL-KNXBSLHKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Phenazocine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:9.96",
        "pkb": "1:9:10.86;1:24:-5.45",
        "smiles": "C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bremazocine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bremazocine",
            "KEGG: C11791"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -1.04,
        "deltagerr": 6.62,
        "formula": "C20H30NO2",
        "id": "cpd08595",
        "inchikey": "ZDXGFIXMPOUDFF-XLIONFOSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Bremazocine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.47;1:23:14.79",
        "pkb": "1:13:9.67;1:16:-5.45;1:23:-2.89",
        "smiles": "CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketobemidone",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketobemidone",
            "KEGG: C11792"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 181.03,
        "deltagerr": 2.35,
        "formula": "C15H22NO2",
        "id": "cpd08596",
        "inchikey": "ALFGKMXHOUSVAD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Ketobemidone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:20.00;1:17:9.44",
        "pkb": "1:9:-7.72;1:14:8.09;1:17:-5.97",
        "smiles": "CCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Etorphine",
            "KEGG: C11793"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34NO4",
        "id": "cpd08597",
        "inchikey": "CAHCBJPUTCKATP-NNFUYEGGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Etorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:25:10.21;1:28:14.68",
        "pkb": "1:10:-5.46;1:14:8.99;1:18:-4.24;1:25:-5.08;1:28:-2.94",
        "smiles": "CCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CC[NH+](C)[C@@H]3C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diprenorphine",
        "abstract_compound": null,
        "aliases": [
            "Name: Diprenorphine",
            "KEGG: C11794"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H36NO4",
        "id": "cpd08598",
        "inchikey": "OIJXLIIMXHRJJH-KNLIIKEYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Diprenorphine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:10.42;1:29:14.97",
        "pkb": "1:10:-5.46;1:14:9.63;1:22:-5.08;1:29:-2.81;1:31:-4.21",
        "smiles": "CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylketocyclazocine",
        "abstract_compound": null,
        "aliases": [
            "Name: EKC; Ethylketocyclazocine",
            "KEGG: C11795"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26NO2",
        "id": "cpd08599",
        "inchikey": "SEJUQQOPVAUETF-SCTOPSOGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Ethylketocyclazocine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.01;1:22:7.82",
        "pkb": "1:14:7.04;1:21:-8.13;1:22:-6.94",
        "smiles": "CC[C@]12CC[NH+](CC3CC3)[C@H](C(=O)c3ccc(O)cc31)C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "U 50488",
        "abstract_compound": null,
        "aliases": [
            "Name: U 50488; U50488; trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide",
            "KEGG: C11796"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 272.32,
        "deltagerr": 3.26,
        "formula": "C19H27Cl2N2O",
        "id": "cpd08600",
        "inchikey": "VQLPLYSROCPWFF-QZTJIDSGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "U 50488",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-1.73;1:20:9.65",
        "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1[NH+]1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tifluadom",
        "abstract_compound": null,
        "aliases": [
            "Name: Tifluadom",
            "KEGG: C11797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.36,
        "deltagerr": 3.17,
        "formula": "C22H20FN3OS",
        "id": "cpd08601",
        "inchikey": "NPGABYHTDVGGJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Tifluadom",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.94",
        "pkb": "1:2:-8.65;1:6:6.09;1:24:-1.32",
        "smiles": "CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrilamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mepyramine; N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine; Pyrilamine; mepyramine; pyrilamine",
            "KEGG: C11798",
            "MetaCyc: CPD-20631"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 91.99,
        "deltagerr": 2.38,
        "formula": "C17H24N3O",
        "id": "cpd08602",
        "inchikey": "YECBIJXISLIIDS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Pyrilamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.82;1:14:5.32;1:19:8.76",
        "smiles": "COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SK&F 91581",
        "abstract_compound": null,
        "aliases": [
            "Name: SK&F 91581",
            "KEGG: C11799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14N4S",
        "id": "cpd08603",
        "inchikey": "RGIDMSNTKAZSFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "SK&F 91581",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.10;1:9:14.45;1:11:18.11",
        "pkb": "1:4:6.58",
        "smiles": "CNC(=S)NCCCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiaburimamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiaburimamide",
            "KEGG: C11800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14N4S2",
        "id": "cpd08604",
        "inchikey": "XOJHLCFQADZPHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Thiaburimamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.96;1:10:14.42;1:12:18.10",
        "pkb": "1:3:6.36",
        "smiles": "CNC(=S)NCCSCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylburimamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylburimamide",
            "KEGG: C11801"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19N4S",
        "id": "cpd08605",
        "inchikey": "UKUMBWIAJWVEDN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "4-Methylburimamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.01;1:10:14.30;1:12:18.11",
        "pkb": "1:3:7.22",
        "smiles": "CNC(=S)NCCCCc1[nH+]c[nH]c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxaburimamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxaburimamide",
            "KEGG: C11802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14N4OS",
        "id": "cpd08606",
        "inchikey": "QQUBTDIFERAUKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Oxaburimamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.73;1:10:14.39;1:12:18.08",
        "pkb": "1:3:6.00;1:7:-5.32",
        "smiles": "CNC(=S)NCCOCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxmetidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxmetidine",
            "KEGG: C11803"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 38.38,
        "deltagerr": 3.35,
        "formula": "C19H22N5O3S",
        "id": "cpd08607",
        "inchikey": "YTBDPHYVGACIPC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Oxmetidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:14.15;1:17:19.55;1:26:13.30",
        "pkb": "1:1:4.63;1:3:-9.67;1:13:-4.82;1:15:-5.69;1:17:-8.88;1:24:6.91",
        "smiles": "Cc1[nH]c[nH+]c1CSCCNc1nc(=O)c(Cc2ccc3c(c2)OCO3)c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lamtidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lamtidine",
            "KEGG: C11804"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.68,
        "deltagerr": 2.53,
        "formula": "C18H29N6O",
        "id": "cpd08608",
        "inchikey": "NRIGRKAXOLMTSK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Lamtidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.30;1:25:15.67",
        "pkb": "1:8:-5.47;1:13:8.74;1:20:3.42;1:22:-1.59;1:25:-8.06",
        "smiles": "Cn1nc(N)nc1NCCCOc1cccc(C[NH+]2CCCCC2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loxtidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lavoltidine; Loxtidine",
            "KEGG: C11805"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 73.76,
        "deltagerr": 2.52,
        "formula": "C19H30N5O2",
        "id": "cpd08609",
        "inchikey": "VTLNPNNUIJHJQB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Loxtidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.15;1:26:13.45",
        "pkb": "1:8:-5.43;1:13:8.74;1:22:2.32;1:24:-6.60;1:26:-3.48",
        "smiles": "Cn1nc(CO)nc1NCCCOc1cccc(C[NH+]2CCCCC2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pantoprazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Pantoprazole",
            "KEGG: C11806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15F2N3O4S",
        "id": "cpd08610",
        "inchikey": "IQPSEEYGBUAQFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Pantoprazole",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.54;1:11:15.77",
        "pkb": "1:7:1.36;1:13:-7.95;1:22:3.55;1:23:-6.65;1:25:-6.00",
        "smiles": "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinorine; vinorine",
            "AraCyc: VINORINE",
            "BrachyCyc: VINORINE",
            "KEGG: C11807",
            "MetaCyc: VINORINE",
            "PlantCyc: VINORINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H22N2O2",
        "id": "cpd08611",
        "inchikey": "CLDVMRAEPFQOSD-UCYWFFFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Vinorine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:3.50;1:11:5.95;1:24:-7.10",
        "smiles": "C/C=C1/CN2[C@H]3C[C@H]1C1[C@@H]2CC2(C3=Nc3ccccc32)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydrovomilenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydrovomilenine; 1,2-dihydrovomilenine; 2-beta-(R)-1,2-Dihydrovomilenine",
            "KEGG: C11808",
            "MetaCyc: 12-DIHYDROVOMILENINE",
            "PlantCyc: 12-DIHYDROVOMILENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24N2O3",
        "id": "cpd08612",
        "inchikey": "DRMGJVPVCAJMDJ-UYSDZIPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "1,2-Dihydrovomilenine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.92;1:26:12.99",
        "pkb": "1:7:2.18;1:11:6.10;1:24:-7.10;1:26:-3.68",
        "smiles": "C/C=C1\\[C@H]2C[C@H]3[C@@H]4Nc5ccccc5C45C[C@@H](C2[C@H]5OC(C)=O)N3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-O-Acetylnorajmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-O-Acetylnorajmaline; 17-O-acetylnorajmaline; acetylnorajmaline",
            "AraCyc: 17-O-ACETYLNORAJMALINE",
            "CornCyc: 17-O-ACETYLNORAJMALINE",
            "KEGG: C11809",
            "MetaCyc: 17-O-ACETYLNORAJMALINE",
            "PlantCyc: 17-O-ACETYLNORAJMALINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27N2O3",
        "id": "cpd08613",
        "inchikey": "VAOXSMUPPRUEKF-ZXDSMUBISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "17-O-Acetylnorajmaline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.92;1:26:13.33",
        "pkb": "1:7:0.95;1:11:7.08;1:24:-7.11;1:26:-3.53",
        "smiles": "CC[C@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5C45C[C@@H](C2[C@H]5OC(C)=O)[NH+]3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norajmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Norajmaline; norajmaline",
            "AraCyc: CPD-4241",
            "CornCyc: CPD-4241",
            "KEGG: C11810",
            "MetaCyc: CPD-4241",
            "PlantCyc: CPD-4241"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2O2",
        "id": "cpd08614",
        "inchikey": "HIOAYNMZFIHQNS-GLLFFQQYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Norajmaline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.09;1:20:13.28;1:23:14.33",
        "pkb": "1:7:0.98;1:11:7.02;1:20:-3.53;1:23:-3.11",
        "smiles": "CC[C@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5C45C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h2mb4p",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate; (E)-4-Hydroxy-3-methylbut-2-en-1-yl diphosphate; (E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate; (E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate; 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate; 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate; 1-hydroxy-2-methyl-2--E-butenyl4-diphosphate; 1-hydroxy-2-methyl-2--butenyl 4-diphosphate; HMBDP",
            "AraCyc: HYDROXY-METHYL-BUTENYL-DIP",
            "BiGG: h2mb4p",
            "BrachyCyc: HYDROXY-METHYL-BUTENYL-DIP",
            "KEGG: C11811",
            "MetaCyc: HYDROXY-METHYL-BUTENYL-DIP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -379.85,
        "deltagerr": 0.67,
        "formula": "C5H10O8P2",
        "id": "cpd08615",
        "inchikey": "MDSIZRKJVDMQOQ-GORDUTHDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "1-Hydroxy-2-methyl-2-butenyl 4-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:7.42;1:4:1.77;1:13:3.20;1:15:15.16",
        "pkb": "1:15:-2.73",
        "smiles": "C/C(=C\\COP(=O)([O-])OP(=O)([O-])O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lochnerinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lochnerinine",
            "KEGG: C11812"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27N2O4",
        "id": "cpd08616",
        "inchikey": "YKTXUUJZENEUGL-MKHRZCKRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Lochnerinine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.60",
        "pkb": "1:7:7.55;1:9:-2.72;1:24:-7.13;1:26:-5.79;1:27:-4.81",
        "smiles": "CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]34CC[NH+](CC3OC31)[C@@H]24",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylalangiside",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylalangiside",
            "KEGG: C11813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -232.28,
        "deltagerr": 3.69,
        "formula": "C24H29NO10",
        "id": "cpd08617",
        "inchikey": "ODZVWJRTEQQVCO-RJRDEGSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "Demethylalangiside",
        "notes": [
            "GC",
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        ],
        "pka": "1:17:9.19;1:21:12.07;1:30:12.67;1:33:14.42;1:34:13.30;1:35:15.03",
        "pkb": "1:14:0.05;1:17:-6.30;1:21:-6.30;1:26:-4.39;1:30:-3.95;1:33:-3.68;1:34:-3.65;1:35:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylisoalangiside",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylisoalangiside",
            "KEGG: C11814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -232.28,
        "deltagerr": 3.69,
        "formula": "C24H29NO10",
        "id": "cpd08618",
        "inchikey": "ODZVWJRTEQQVCO-ICBTVIENSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "Demethylisoalangiside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.19;1:21:12.07;1:30:12.67;1:33:14.42;1:34:13.30;1:35:15.03",
        "pkb": "1:14:0.05;1:17:-6.30;1:21:-6.30;1:26:-4.39;1:30:-3.95;1:33:-3.68;1:34:-3.65;1:35:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoalangiside",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoalangiside",
            "KEGG: C11815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.63,
        "deltagerr": 3.73,
        "formula": "C25H31NO10",
        "id": "cpd08619",
        "inchikey": "BCYNGTTVQNJTCV-ONGZBVEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.0,
        "name": "Isoalangiside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.80;1:30:12.21;1:33:14.42;1:34:13.20;1:35:15.03",
        "pkb": "1:14:0.05;1:17:-5.11;1:23:-5.04;1:26:-4.16;1:30:-3.95;1:33:-3.68;1:34:-3.65;1:35:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(OC)c(O)cc4[C@@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protoemetine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protoemetine",
            "KEGG: C11816"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.81,
        "deltagerr": 2.4,
        "formula": "C19H28NO3",
        "id": "cpd08620",
        "inchikey": "BBVFHYCHEWCGBH-ZQIUZPCESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Protoemetine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:17.79",
        "pkb": "1:3:8.50;1:16:-5.76;1:19:-5.07;1:20:-6.97",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxytubulosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxytubulosine",
            "KEGG: C11817"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 108.86,
        "deltagerr": 4.08,
        "formula": "C29H39N3O2",
        "id": "cpd08621",
        "inchikey": "AVJZNOIWPGXYKM-LXFCCGDJSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "Deoxytubulosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.38",
        "pkb": "1:8:9.41;1:22:8.63;1:31:-5.78;1:32:-5.07",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Canadine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Canadine; (R)-canadine",
            "KEGG: C11818",
            "MetaCyc: R-CANADINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.68,
        "deltagerr": 5.08,
        "formula": "C20H21NO4",
        "id": "cpd08622",
        "inchikey": "VZTUIEROBZXUFA-MRXNPFEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "(R)-Canadine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:5.30;1:16:-5.84;1:19:-6.33;1:22:-5.41;1:23:-4.94",
        "smiles": "COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Methyl-m-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Methyl-m-tyrosine",
            "KEGG: C11820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.63,
        "deltagerr": 1.16,
        "formula": "C10H13NO3",
        "id": "cpd08624",
        "inchikey": "CAHPJJJZLQXPKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "alpha-Methyl-m-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.07;1:14:9.24",
        "pkb": "1:5:9.89;1:14:-5.96",
        "smiles": "CC([NH3+])(Cc1cccc(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyisourate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-5-hydroxyisourate; 5-Hydroxyisourate; 5-hydroxyisourate",
            "AraCyc: 5-HYDROXYISOURATE",
            "BiGG: 5hiu",
            "BrachyCyc: 5-HYDROXYISOURATE",
            "KEGG: C11821",
            "MetaCyc: 5-HYDROXYISOURATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.18,
        "deltagerr": 3.84,
        "formula": "C5H4N4O4",
        "id": "cpd08625",
        "inchikey": "LTQYPAVLAYVKTK-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "5-Hydroxyisourate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.14;1:9:17.86;1:12:4.52;1:13:10.11",
        "pkb": "1:3:-8.96;1:7:-3.21;1:12:-7.38;1:13:-5.15",
        "smiles": "O=C1N=C2NC(=O)N[C@@]2(O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2amsa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminomalonate semialdehyde; 2-Ammoniomalonate semialdehyde; 2-aminomalonate semialdehyde; 2-aminomalonate-semialdehyde; 3-oxo-L-alanine; Calpha-formylglycine; FGly",
            "BiGG: 2amsa",
            "EcoCyc: 2-AMINOMALONATE-SEMIALDEHYDE",
            "KEGG: C11822",
            "MetaCyc: 2-AMINOMALONATE-SEMIALDEHYDE",
            "iAF1260: 2amsa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.33,
        "deltagerr": 0.33,
        "formula": "C3H5NO3",
        "id": "cpd08626",
        "inchikey": "XMTCKNXTTXDPJX-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "2-Aminomalonate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.40;1:6:1.66",
        "pkb": "1:4:7.18;1:5:-7.82",
        "smiles": "[NH3+][C@@H](C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Ene acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Ene acid",
            "KEGG: C11823"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O2R",
        "id": "cpd08627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 71.0,
        "name": "2,3-Ene acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:4.14",
        "pkb": "",
        "smiles": "*/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-5beta-pregnane-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-hydroxy-5-beta-pregnane-20-one; 3beta-Hydroxy-5beta-pregnane-20-one",
            "KEGG: C11825",
            "MetaCyc: CPD-5961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.93,
        "deltagerr": 7.19,
        "formula": "C21H34O2",
        "id": "cpd08628",
        "inchikey": "AURFZBICLPNKBZ-GRWISUQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "3beta-Hydroxy-5beta-pregnane-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.30;1:22:19.40",
        "pkb": "1:21:-1.36;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester; 13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester; 131-hydroxy-Mg-protoporphyrin IX 13-monomethyl ester; 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester",
            "AraCyc: 13-HYDROXY-MAGNESIUM-PROTOPORP",
            "BiGG: hmppp9",
            "BrachyCyc: 13-HYDROXY-MAGNESIUM-PROTOPORP",
            "KEGG: C11829",
            "MetaCyc: 13-HYDROXY-MAGNESIUM-PROTOPORP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H34MgN4O5",
        "id": "cpd08629",
        "inchikey": "MVCDIAGKFJFPBB-JXBSUKTBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 613.0,
        "name": "13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:32:14.28;1:36:4.06",
        "pkb": "1:9:3.16;1:19:2.57;1:32:-3.11;1:43:-7.06",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c(C(O)CC(=O)OC)c3n1[Mg]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester; 13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester; 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester",
            "AraCyc: 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M",
            "BiGG: omppp9",
            "BrachyCyc: 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M",
            "KEGG: C11830",
            "MetaCyc: 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H31MgN4O5",
        "id": "cpd08630",
        "inchikey": "IOQIILLGNAOXJE-JXBSUKTBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 611.0,
        "name": "13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:36:4.01;1:41:11.68",
        "pkb": "1:9:3.14;1:19:2.56;1:32:-8.09;1:43:-7.03",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c(C(=O)CC(=O)OC)c3n1[Mg]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\3)C(CCC(=O)[O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Divinylprotochlorophyllide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Divinylprotochlorophyllide; 3,8-divinyl protochlorophyllide a; Divinylprotochlorophyllide; Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester; divinyl protochlorophyllide a; divinylprotochlorophyllide",
            "AraCyc: DIVINYL-PROTOCHLOROPHYLLIDE-A",
            "BiGG: dvpchlld",
            "BrachyCyc: DIVINYL-PROTOCHLOROPHYLLIDE-A",
            "KEGG: C11831",
            "MetaCyc: DIVINYL-PROTOCHLOROPHYLLIDE-A"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H29MgN4O5",
        "id": "cpd08631",
        "inchikey": "YXBIPIDDNARELO-KKNVGXODSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Divinylprotochlorophyllide",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.86;1:40:12.76",
        "pkb": "1:9:2.42;1:19:3.00;1:41:-8.35;1:43:-7.23",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c3c4n1[Mg]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\4[C@@H](C(=O)OC)C3=O)C(CCC(=O)[O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Divinyl chlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8-divinyl chlorophyllide a; Divinyl chlorophyllide a; divinylchlorophyllide a",
            "AraCyc: DIVINYLCHLOROPHYLLIDE-A",
            "BiGG: dvchlda",
            "BrachyCyc: DIVINYLCHLOROPHYLLIDE-A",
            "KEGG: C11832",
            "MetaCyc: DIVINYLCHLOROPHYLLIDE-A"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H31MgN4O5",
        "id": "cpd08632",
        "inchikey": "IQLDSMIBDORHSF-NYABAGMLSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 611.0,
        "name": "Divinyl chlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.68;1:40:11.66",
        "pkb": "1:9:4.77;1:19:2.76;1:41:-8.38;1:43:-7.25",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c3c4n1[Mg]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\4[C@@H](C(=O)OC)C3=O)[C@@H](CCC(=O)[O-])[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoclavulanic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoclavulanic acid",
            "KEGG: C11833"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.41,
        "deltagerr": 1.74,
        "formula": "C8H8NO5",
        "id": "cpd08633",
        "inchikey": "HZZVJAQRINQKSD-INJCQMSSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Isoclavulanic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.45;1:9:3.32;1:14:15.52",
        "pkb": "1:7:-4.67;1:11:-5.35;1:14:-2.57",
        "smiles": "O=C([O-])[C@H]1/C(=C\\CO)O[C@@H]2CC(=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Benzyloxybenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Benzyloxybenzyl alcohol",
            "KEGG: C11834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.8,
        "deltagerr": 1.42,
        "formula": "C14H14O2",
        "id": "cpd08634",
        "inchikey": "OEBIVOHKFYSBPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4-Benzyloxybenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.02",
        "pkb": "1:8:-4.86;1:16:-2.79",
        "smiles": "OCc1ccc(OCc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nb-hsl",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(butyryl)-L-homoserine lactone; N-(butyryl)homoserine lactone; N-Butyryl-L-homoserine lactone; PAI-1-2; PAI-2; autoinducer 1-2 (P. aeruginosa)",
            "KEGG: C11837",
            "MetaCyc: CPD-10784",
            "iMO1053-PAO1: nb-hsl",
            "iMO1056: nb-hsl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.41,
        "deltagerr": 1.17,
        "formula": "C8H13NO3",
        "id": "cpd08635",
        "inchikey": "VFFNZZXXTGXBOG-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "N-Butyryl-L-homoserine lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.39",
        "pkb": "1:11:-1.54;1:12:-7.49",
        "smiles": "CCCC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhptd",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4,5-dihydroxy-2,3-pentanedione; (S)-4,5-dihydroxypentan-2,3-dione; (S)-4,5-dihydroxypentane-2,3-dione; 4,5-dihydroxy-2,3-pentanedione; 4-5-dihydroxy-2-3-pentanedione; DHPD; DPD; autoinducer 2",
            "BiGG: dhptd",
            "BrachyCyc: DIHYDROXYPENTANEDIONE",
            "EcoCyc: DIHYDROXYPENTANEDIONE",
            "MaizeCyc: DIHYDROXYPENTANEDIONE",
            "MetaCyc: DIHYDROXYPENTANEDIONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.44,
        "deltagerr": 0.3,
        "formula": "C5H8O4",
        "id": "cpd08636",
        "inchikey": "UYTRITJAZOPLCZ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "4-5-dihydroxy-2-3-pentanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.42;1:6:15.37;1:8:12.48",
        "pkb": "1:6:-3.01;1:8:-3.90;1:9:-9.31",
        "smiles": "CC(=O)C(=O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-Oxohexanoyl)homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-N-(tetrahydro-2-oxo-3-furanyl)hexanamide; AI-1 (Vibrio fischeri); N-(3-Oxohexanoyl)homoserine lactone; N-(3-oxohexanoyl)-L-homoserine lactone; N-(3-oxohexanoyl)homoserine lactone; N-3-oxohexanoyl)-3-aminodihydro-2(3H)-furanone; VAI-1; autoinducer 1 (Aliivibrio fischeri); autoinducer 1 (Vibrio fischeri)",
            "KEGG: C11839",
            "MetaCyc: CPD-10780"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.89,
        "deltagerr": 1.06,
        "formula": "C10H15NO4",
        "id": "cpd08637",
        "inchikey": "YRYOXRMDHALAFL-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "N-(3-Oxohexanoyl)homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.40;1:12:18.19",
        "pkb": "1:13:-7.50;1:14:-3.91;1:15:-8.13",
        "smiles": "CCCC(=O)CC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-Oxododecanoyl)homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4,5-Dihydroxypentan-2,3-dione",
            "KEGG: C11838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.44,
        "deltagerr": 0.3,
        "formula": "C5H8O4",
        "id": "cpd08638",
        "inchikey": "UYTRITJAZOPLCZ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "N-(3-Oxododecanoyl)homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.42;1:6:15.37;1:7:12.48",
        "pkb": "1:6:-3.01;1:7:-3.90;1:9:-9.31",
        "smiles": "CC(=O)C(=O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OOHL",
        "abstract_compound": null,
        "aliases": [
            "Name: AAI; AAI-1; AI-1 (A. tumefaciens); N-(3-Oxooctanoyl)-L-homoserine lactone; N-(3-Oxooctanoyl)homoserine lactone; N-(3-oxooctanoyl)-L-homoserine lactone; OOHL; autoinducer 1 (A. tumefaciens)",
            "KEGG: C11841",
            "MetaCyc: CPD-10782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.21,
        "deltagerr": 1.14,
        "formula": "C12H19NO4",
        "id": "cpd08639",
        "inchikey": "FXCMGCFNLNFLSH-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "OOHL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.43;1:14:18.35",
        "pkb": "1:15:-3.91;1:16:-8.13;1:17:-7.50",
        "smiles": "CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-(S)-Hydroxybutyryl)homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-(S)-Hydroxybutyryl)homoserine lactone",
            "KEGG: C11842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.61,
        "deltagerr": 0.94,
        "formula": "C8H13NO4",
        "id": "cpd08640",
        "inchikey": "FIXDIFPJOFIIEC-ZBHICJROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "N-(3-(S)-Hydroxybutyryl)homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.18;1:13:15.64",
        "pkb": "1:9:-7.49;1:10:-2.16;1:13:-2.60",
        "smiles": "C[C@H](O)CC(=O)NC1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2 -(Butylamido)-4-hydroxybutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2 -(Butylamido)-4-hydroxybutanoic acid; N-(butyryl)-L-homoserine; N-(butyryl)homoserine",
            "KEGG: C11843",
            "MetaCyc: CPD-10803"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -12.35,
        "deltagerr": 0.47,
        "formula": "C8H14NO4",
        "id": "cpd08641",
        "inchikey": "FWULQXYJOANGSS-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "2 -(Butylamido)-4-hydroxybutanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.21;1:10:15.96;1:13:3.99",
        "pkb": "1:10:-2.40;1:11:-1.54",
        "smiles": "CCCC(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Heptanoylhomoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Heptanoylhomoserine lactone",
            "KEGG: C11844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.17,
        "deltagerr": 1.07,
        "formula": "C11H19NO3",
        "id": "cpd08642",
        "inchikey": "FTMZLSDESAOPSZ-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "N-Heptanoylhomoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.64",
        "pkb": "1:11:-1.34;1:12:-7.46",
        "smiles": "CCCCCCC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone",
            "KEGG: C11845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 204.98,
        "deltagerr": 1.5,
        "formula": "C18H31NO4",
        "id": "cpd08643",
        "inchikey": "GFSFGXWHLLUVRK-UPVLWJCGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:12.40;1:22:15.23",
        "pkb": "1:21:-7.46;1:22:-2.78;1:23:-1.89",
        "smiles": "CCCCCC/C=C\\CCCC(O)CC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclo(deltaAla-L-Val)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclo(deltaAla-L-Val)",
            "KEGG: C11846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.83,
        "deltagerr": 1.95,
        "formula": "C8H12N2O2",
        "id": "cpd08644",
        "inchikey": "NFYRGJUKSGFWQF-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Cyclo(deltaAla-L-Val)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.10;1:4:11.56",
        "pkb": "1:8:-0.78",
        "smiles": "C=C1NC(=O)[C@H](C(C)C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclo(L-Phe-L-Pro)",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S-trans)-3-Benzylhexahydropyrrolo(1,2-a)pyrazine-1,4-dione; Cyclo(L-Phe-L-Pro); cyclo(L-phenylalanyl-L-prolyl); cyclo(Phe-Pro)",
            "KEGG: C11847",
            "MetaCyc: CPD-20365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.17,
        "deltagerr": 1.79,
        "formula": "C14H16N2O2",
        "id": "cpd08645",
        "inchikey": "QZBUWPVZSXDWSB-RYUDHWBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Cyclo(L-Phe-L-Pro)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.24;1:14:11.28",
        "pkb": "1:16:-4.04;1:17:-5.94",
        "smiles": "O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Heptyl-3-hydroxy-quinolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Heptyl-3-hydroxy-4(1H)-quinolone; 2-Heptyl-3-hydroxy-4-quinolone; 2-Heptyl-3-hydroxy-quinolone; 2-heptyl-3-hydroxy-4(1H)-quinolone; 2-heptyl-3-hydroxy-quinolone; PQS; Pseudomonas quinolone signal",
            "KEGG: C11848",
            "MetaCyc: CPD-12838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.89,
        "deltagerr": 1.57,
        "formula": "C16H21NO2",
        "id": "cpd08646",
        "inchikey": "CEIUIHOQDSVZJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "2-Heptyl-3-hydroxy-quinolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:19.18;1:19:11.45",
        "pkb": "1:10:-0.69;1:18:-8.18;1:19:-2.72",
        "smiles": "CCCCCCCc1[nH]c2ccccc2c(=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-palmitic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-palmitic acid methyl ester",
            "KEGG: C11849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 237.55,
        "deltagerr": 1.25,
        "formula": "C17H34O3",
        "id": "cpd08647",
        "inchikey": "YBTWUESFQWFDMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "3-Hydroxy-palmitic acid methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.00",
        "pkb": "1:17:-7.05;1:18:-2.80",
        "smiles": "CCCCCCCCCCCCCC(O)CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Divinylchlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: Divinylchlorophyll a",
            "KEGG: C11850",
            "iRS1563: M_C11850_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H71MgN4O5",
        "id": "cpd08648",
        "inchikey": "COQGSKNKQZLZEJ-AENOIHSZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.0,
        "name": "Divinylchlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:30:11.65",
        "pkb": "1:23:-6.83;1:36:4.74;1:40:-8.40;1:49:2.82;1:65:-7.44",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\c1c(C)c3c4n1[Mg]n1/c(c(C)c(C=C)/c1=C/2)=C\\C1=N/C(=C\\4[C@@H](C(=O)OC)C3=O)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zn-Bacterio-chlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinc bacteriochlorophyll a; Zn-Bacterio-chlorophyll a; Zn-Bacteriochlorophyll a; Zn-bacteriochlorophyll a",
            "KEGG: C11851",
            "MetaCyc: CPD-9104"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H75N4O6Zn",
        "id": "cpd08649",
        "inchikey": "RIRRBPQKSNZHKW-AGGZHOMASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 951.0,
        "name": "Zn-Bacterio-chlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:30:10.88;1:58:15.70",
        "pkb": "1:23:-6.76;1:36:4.55;1:40:-8.51;1:49:6.31;1:59:-7.76;1:66:-7.28",
        "smiles": "CC[C@H]1/C2=C/c3c(C)c4c5n3[Zn]n3/c(c(C)c(C(C)=O)/c3=C/C(=N2)[C@@H]1C)=C\\C1=N/C(=C\\5[C@@H](C(=O)OC)C4=O)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A14 aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: GA14-aldehyde; Gibberellin A14 aldehyde; gibberellin A14-aldehyde",
            "DF_Athaliana: CPD-6227",
            "KEGG: C11853",
            "MetaCyc: CPD-6227",
            "SorghumCyc: CPD-6227"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27O4",
        "id": "cpd08651",
        "inchikey": "YMDYUWHAQBYOMU-HYAYUQHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Gibberellin A14 aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.89;1:22:4.46;1:24:14.72",
        "pkb": "1:13:-7.04;1:24:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A51-catabolite",
        "abstract_compound": null,
        "aliases": [
            "Name: GA51-catabolite; Gibberellin A51-catabolite; gibberellin A51-catabolite",
            "AraCyc: CPD-498",
            "BrachyCyc: CPD-498",
            "CornCyc: CPD-498",
            "KEGG: C11854",
            "MetaCyc: CPD-498"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20O5",
        "id": "cpd08652",
        "inchikey": "JBJGOHHQQSPYTO-BLMVKCSQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Gibberellin A51-catabolite",
        "notes": [
            "GC"
        ],
        "pka": "1:6:18.15;1:13:4.62;1:22:3.94",
        "pkb": "1:24:-5.11",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2C1=CC(=O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A29-catabolite",
        "abstract_compound": null,
        "aliases": [
            "Name: GA29-catabolite; Gibberellin A29-catabolite; gibberellin A29-catabolite",
            "AraCyc: CPD-251",
            "BrachyCyc: CPD-251",
            "CornCyc: CPD-251",
            "KEGG: C11855",
            "MetaCyc: CPD-251"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20O6",
        "id": "cpd08653",
        "inchikey": "CFYSKMXAQIWPNE-SBECISRQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Gibberellin A29-catabolite",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.01;1:13:4.52;1:22:3.85;1:25:19.40",
        "pkb": "1:24:-5.11;1:25:-0.88",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=CC(=O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A6",
        "abstract_compound": null,
        "aliases": [
            "Name: Gibberellin A6",
            "KEGG: C11856"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21O6",
        "id": "cpd08654",
        "inchikey": "XNBWKKYPKJHUKD-AXLMTQBOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Gibberellin A6",
        "notes": [
            "GC"
        ],
        "pka": "1:24:19.33;1:25:4.10",
        "pkb": "1:22:-7.17;1:23:-4.21;1:24:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H]4O[C@@H]4[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A12",
        "abstract_compound": null,
        "aliases": [
            "Name: GA12; Gibberellin A12; gibberellin A12",
            "AraCyc: CPD1F-95",
            "BrachyCyc: CPD1F-95",
            "ChlamyCyc: CPD1F-95",
            "KEGG: C11857",
            "MetaCyc: CPD1F-95"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd08655",
        "inchikey": "UJFQJDAESQJXTG-UFUZVNNQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Gibberellin A12",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.90;1:23:4.22",
        "pkb": "",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A14",
        "abstract_compound": null,
        "aliases": [
            "Name: GA14; Gibberellin A14; gibberellin A14",
            "AraCyc: CPD-6228",
            "CornCyc: CPD-6228",
            "KEGG: C11858",
            "MetaCyc: CPD-6228",
            "PlantCyc: CPD-6228"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd08656",
        "inchikey": "NJEWNTGSXKRWKA-MJPABCAUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Gibberellin A14",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.77;1:23:4.09;1:25:14.72",
        "pkb": "1:25:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A37 open lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Gibberellin A37 open lactone",
            "AraCyc: CPD-6202",
            "CornCyc: CPD-6202",
            "KEGG: C11859",
            "MetaCyc: CPD-6202",
            "PlantCyc: CPD-6202"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O6",
        "id": "cpd08657",
        "inchikey": "UAKKWAVFAPTAOA-SQLMURCQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Gibberellin A37 open lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.67;1:23:4.00;1:25:14.72;1:26:19.46",
        "pkb": "1:25:-3.04;1:26:-0.85",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(CO)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A15 open lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: GA15 (open lactone form); Gibberellin A15 open lactone; gibberellin A15 (open lactone form)",
            "AraCyc: CPD1F-97",
            "CornCyc: CPD1F-97",
            "KEGG: C11860",
            "MetaCyc: CPD1F-97",
            "PlantCyc: CPD1F-97"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd08658",
        "inchikey": "TZGXVFYTKTWKCU-CXXOJBQZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Gibberellin A15 open lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.78;1:23:4.11;1:25:19.46",
        "pkb": "1:25:-0.85",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(CO)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A24",
        "abstract_compound": null,
        "aliases": [
            "Name: GA24; Gibberellin A24; gibberellin A24",
            "AraCyc: CPD1F-120",
            "CornCyc: CPD1F-120",
            "KEGG: C11861",
            "MetaCyc: CPD1F-120",
            "PlantCyc: CPD1F-120"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O5",
        "id": "cpd08659",
        "inchikey": "QQRSSHFHXYSOMF-CXXOJBQZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Gibberellin A24",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.71;1:23:4.03",
        "pkb": "1:25:-7.11",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A36",
        "abstract_compound": null,
        "aliases": [
            "Name: GA36; Gibberellin A36; gibberellin A36",
            "AraCyc: CPD-6201",
            "CornCyc: CPD-6201",
            "KEGG: C11862",
            "MetaCyc: CPD-6201",
            "PlantCyc: CPD-6201"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O6",
        "id": "cpd08660",
        "inchikey": "JZBLVVPDEDCVQA-SQLMURCQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Gibberellin A36",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.59;1:23:3.92;1:26:14.72",
        "pkb": "1:25:-7.11;1:26:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A9",
        "abstract_compound": null,
        "aliases": [
            "Name: GA9; Gibberellin A9; gibberellin A9",
            "AraCyc: CPD1F-134",
            "BrachyCyc: CPD1F-134",
            "CornCyc: CPD1F-134",
            "KEGG: C11863",
            "MetaCyc: CPD1F-134"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O4",
        "id": "cpd08661",
        "inchikey": "MHVYWTXXZIFXDT-PKZSZHAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Gibberellin A9",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.39",
        "pkb": "1:22:-7.13",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A4",
        "abstract_compound": null,
        "aliases": [
            "Name: GA4; Gibberellin A4; gibberellin A4",
            "AraCyc: CPD1F-137",
            "BrachyCyc: CPD1F-137",
            "CornCyc: CPD1F-137",
            "KEGG: C11864",
            "MetaCyc: CPD1F-137"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O5",
        "id": "cpd08662",
        "inchikey": "RSQSQJNRHICNNH-UKJRIFTCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Gibberellin A4",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.29;1:24:14.45",
        "pkb": "1:22:-7.16;1:24:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A51",
        "abstract_compound": null,
        "aliases": [
            "Name: GA51; Gibberellin A51; gibberellin A51",
            "AraCyc: CPD-482",
            "BrachyCyc: CPD-482",
            "CornCyc: CPD-482",
            "KEGG: C11865",
            "MetaCyc: CPD-482"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O5",
        "id": "cpd08663",
        "inchikey": "HHDWSDSMWJQURA-GBNXXHSSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Gibberellin A51",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.29;1:24:15.13",
        "pkb": "1:22:-7.13;1:24:-2.74",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dehydro-gibberellin A9",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dehydro-gibberellin A9; 2,3-Didehydro-gibberellin A9",
            "KEGG: C11866"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21O4",
        "id": "cpd08664",
        "inchikey": "NJHXRWOUQCGQAV-PKZSZHAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "2,3-Dehydro-gibberellin A9",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.36",
        "pkb": "1:22:-7.18",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC=C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A7",
        "abstract_compound": null,
        "aliases": [
            "Name: GA7; Gibberellin A7; gibberellin A7",
            "KEGG: C11867",
            "MetaCyc: CPD-6975",
            "SorghumCyc: CPD-6975"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21O5",
        "id": "cpd08665",
        "inchikey": "SEEGHKWOBVVBTQ-UKJRIFTCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Gibberellin A7",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.26;1:23:14.07",
        "pkb": "1:21:-7.17;1:23:-3.21",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A34",
        "abstract_compound": null,
        "aliases": [
            "Name: GA34; Gibberellin A34; gibberellin A34",
            "AraCyc: CPD-6224",
            "BrachyCyc: CPD-6224",
            "CornCyc: CPD-6224",
            "KEGG: C11868",
            "MetaCyc: CPD-6224"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O6",
        "id": "cpd08666",
        "inchikey": "IGZIQAJJXGRAJF-OQAXFVLUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Gibberellin A34",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.20;1:23:13.40;1:24:15.02",
        "pkb": "1:21:-7.16;1:23:-3.45;1:24:-3.20",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A34-catabolite",
        "abstract_compound": null,
        "aliases": [
            "Name: GA34-catabolite; Gibberellin A34-catabolite; gibberellin A34-catabolite",
            "AraCyc: CPD-632",
            "BrachyCyc: CPD-632",
            "CornCyc: CPD-632",
            "KEGG: C11869",
            "MetaCyc: CPD-632"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20O6",
        "id": "cpd08667",
        "inchikey": "ZHUFJGRQVHLFRM-ONBGMUNTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Gibberellin A34-catabolite",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.97;1:13:4.51;1:22:3.83;1:25:12.97",
        "pkb": "1:24:-5.85;1:25:-3.80",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2C1=CC(=O)[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A8-catabolite",
        "abstract_compound": null,
        "aliases": [
            "Name: GA8-catabolite; Gibberellin A8-catabolite; gibberellin A8-catabolite",
            "AraCyc: CPD-229",
            "BrachyCyc: CPD-229",
            "CornCyc: CPD-229",
            "KEGG: C11870",
            "MetaCyc: CPD-229"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20O7",
        "id": "cpd08668",
        "inchikey": "NAOFYNMJUGRAFS-UWSJOQIXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Gibberellin A8-catabolite",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.87;1:13:4.42;1:22:3.75;1:24:19.40;1:26:12.97",
        "pkb": "1:24:-0.88;1:26:-3.80",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=CC(=O)[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A5",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dehydro GA20; GA5; Gibberellin A5; gibb-2-ene-1,10-dicarboxylic acid, 4a,7-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4a?alpha,4bbeta,10beta)-; gibberellic acid 5; gibberellin 5; gibberellin A5",
            "KEGG: C11871",
            "MetaCyc: CPD-15217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21O5",
        "id": "cpd08669",
        "inchikey": "ZOWHLBOPCIHIHW-AODVQFRNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Gibberellin A5",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.26;1:24:19.33",
        "pkb": "1:21:-7.18;1:24:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC=C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaurenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Kaur-16-en-18-ol; Kaur-16-en-18-ol; Kaurenol; ent-Kaur-16-en-19-ol; ent-kaur-16-en-19-ol; ent-kaurenol",
            "AraCyc: ENT-KAUR-16-EN-19-OL",
            "BrachyCyc: ENT-KAUR-16-EN-19-OL",
            "ChlamyCyc: ENT-KAUR-16-EN-19-OL",
            "KEGG: C11872",
            "MetaCyc: ENT-KAUR-16-EN-19-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O",
        "id": "cpd08670",
        "inchikey": "TUJQVRFWMWRMIO-XRNRSJMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Kaurenol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.59",
        "pkb": "1:21:-1.23",
        "smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaurenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Kaur-16-en-18-al; 4alpha-Kaur-16-en-18-al; Kaur-16-en-18-al; Kaurenal; ent-Kaur-16-en-19-al; ent-Kaurenal; ent-kaur-16-en-19-al; ent-kaurenal",
            "AraCyc: ENT-KAUR-16-EN-19-AL",
            "BrachyCyc: ENT-KAUR-16-EN-19-AL",
            "ChlamyCyc: ENT-KAUR-16-EN-19-AL",
            "KEGG: C11873",
            "MetaCyc: ENT-KAUR-16-EN-19-AL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O",
        "id": "cpd08671",
        "inchikey": "JCAVDWHQNFTFBW-XRNRSJMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Kaurenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaurenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Kaur-16-en-19-oic acid; Kaur-16-en-18-oic acid; Kaurenic acid; Kaurenoic acid; ent-Kaur-16(17)-en-19-oic acid; ent-Kaur-16-en-19-oate; ent-Kaur-16-en-19-oic acid; ent-Kaurenoic acid; ent-kaur-16-en-19-oate; ent-kaurenoate; ent-kaurenoic acid",
            "AraCyc: CPD1F-132",
            "BrachyCyc: CPD1F-132",
            "ChlamyCyc: CPD1F-132",
            "KEGG: C11874",
            "MetaCyc: CPD1F-132"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O2",
        "id": "cpd08672",
        "inchikey": "NIKHGUQULKYIGE-OTCXFQBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Kaurenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.84",
        "pkb": "",
        "smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Kaur-16-en-7beta-ol-19-oic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Kaur-16-en-7beta-ol-19-oic acid; 7-hydroxy-kaurenoic acid; ent-7-alpha-hydroxykaurenoate; ent-7-alpha-hydroxykaurenoic acid; ent-7alpha-Hydroxykaur-16-en-19-oate; ent-7alpha-Hydroxykaur-16-en-19-oic acid; ent-7alpha-hydroxykaur-16-en-19-oate",
            "AraCyc: CPD1F-136",
            "BrachyCyc: CPD1F-136",
            "ChlamyCyc: CPD1F-136",
            "KEGG: C11875",
            "MetaCyc: CPD1F-136"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O3",
        "id": "cpd08673",
        "inchikey": "KMLXVEXJZSTMBV-YDIYEOSVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "(-)-Kaur-16-en-7beta-ol-19-oic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.70",
        "pkb": "1:23:-0.35",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta,7beta-Dihydroxykaurenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta,7beta-Dihydroxykaurenoic acid; ent-6alpha, 7alpha-dihydroxykaur-16-en-19-oate; ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid",
            "AlgaGEM: S_6beta_44_7beta_45_Dihydroxykaurenoic_32_acid_c",
            "AraGEM: S_6beta_44_7beta_45_Dihydroxykaurenoic_32_acid_c",
            "KEGG: C11876",
            "Maize_C4GEM: S_6beta_44_7beta_45_Dihydroxykaurenoic_32_acid_c",
            "MetaCyc: CPD-5001"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O4",
        "id": "cpd08674",
        "inchikey": "MXCZWKLLVGCJTB-MFOCMZDKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "6beta,7beta-Dihydroxykaurenoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.58;1:23:13.52;1:24:14.96",
        "pkb": "1:23:-3.35;1:24:-3.28",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@H](O)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Sandaracopimaradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Sandaracopimaradiene; ent-Sandaracopimara-8(14),15-diene; ent-sandaracopimara-8(14),15-dienesandaracopimara-8(14),15-diene; ent-sandaracopimaradiene",
            "CornCyc: CPD-4753",
            "KEGG: C11877",
            "MetaCyc: CPD-4753",
            "PlantCyc: CPD-4753",
            "RiceCyc: CPD-4753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.82,
        "deltagerr": 4.16,
        "formula": "C20H32",
        "id": "cpd08675",
        "inchikey": "XDSYKASBVOZOAG-LFGUQSLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(+)-Sandaracopimaradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abietadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Abietadiene; (-)-abietadiene; (4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene; 7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene; Abietadiene; abieta-7(8),13(14)-diene; abieta-7,13-diene; abietadiene",
            "KEGG: C11878",
            "MetaCyc: --ABIETADIENE",
            "PlantCyc: --ABIETADIENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.57,
        "deltagerr": 4.06,
        "formula": "C20H32",
        "id": "cpd08676",
        "inchikey": "BBPXZLJCPUPNGH-CMKODMSKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Abietadiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levopimaradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Abieta-8(14),12-diene; Levopimaradiene; levopimaradiene",
            "KEGG: C11879",
            "MetaCyc: CPD-8695",
            "PlantCyc: CPD-8695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.57,
        "deltagerr": 4.06,
        "formula": "C20H32",
        "id": "cpd08677",
        "inchikey": "ASPVQUYRFYUDSC-CMKODMSKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Levopimaradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1C(C)(C)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoabietadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoabietadiene; neoabietadiene",
            "KEGG: C11880",
            "MetaCyc: CPD-8696",
            "PlantCyc: CPD-8696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.31,
        "deltagerr": 4.65,
        "formula": "C20H32",
        "id": "cpd08678",
        "inchikey": "MRRHSEMHYVQUFK-NKUTVCTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Neoabietadiene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C1C=C2CCC3C(C)(C)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palustradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Palustradiene; palustradiene",
            "KEGG: C11881",
            "MetaCyc: CPD-8697",
            "PlantCyc: CPD-8697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.39,
        "deltagerr": 4.19,
        "formula": "C20H32",
        "id": "cpd08679",
        "inchikey": "KEQXEEMBFONZBL-ROPPNANJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Palustradiene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abietol",
        "abstract_compound": null,
        "aliases": [
            "Name: ((1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl)methanol; Abietinol; Abietol; abieta-7,13-dien-18-ol; abietadienol",
            "AraCyc: CPD-8691",
            "CornCyc: CPD-8691",
            "KEGG: C11882",
            "MetaCyc: CPD-8691",
            "PlantCyc: CPD-8691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.66,
        "deltagerr": 3.96,
        "formula": "C20H32O",
        "id": "cpd08680",
        "inchikey": "GQRUHVMVWNKUFW-LWYYNNOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Abietol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.65",
        "pkb": "1:4:-1.20",
        "smiles": "CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levopimarinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Levopimarinol",
            "KEGG: C11883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.66,
        "deltagerr": 3.96,
        "formula": "C20H32O",
        "id": "cpd08681",
        "inchikey": "CYOURYOZWLIJFB-LWYYNNOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Levopimarinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.59",
        "pkb": "1:4:-1.23",
        "smiles": "CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1[C@](C)(CO)CCC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoabietol",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoabietinol; Neoabietol",
            "KEGG: C11884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.4,
        "deltagerr": 4.56,
        "formula": "C20H32O",
        "id": "cpd08682",
        "inchikey": "MUBMRBNHMHINMF-LWYYNNOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Neoabietol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.59",
        "pkb": "1:4:-1.23",
        "smiles": "CC(C)=C1C=C2CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoabietal",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoabietal; Neoabietinal",
            "KEGG: C11885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.88,
        "deltagerr": 4.56,
        "formula": "C20H30O",
        "id": "cpd08683",
        "inchikey": "JPCTZWFFRZZTMM-LWYYNNOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Neoabietal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-7.10",
        "smiles": "CC(C)=C1C=C2CC[C@H]3[C@](C)(C=O)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levopimarinal",
        "abstract_compound": null,
        "aliases": [
            "Name: Levopimarinal",
            "KEGG: C11886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.14,
        "deltagerr": 3.96,
        "formula": "C20H30O",
        "id": "cpd08684",
        "inchikey": "QAOPEXQKBQUUSQ-LWYYNNOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Levopimarinal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-7.10",
        "smiles": "CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1[C@](C)(C=O)CCC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abietal",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbaldehyde; Abietal; Abietaldehyde; Abietinal; abieta-7,13-diene-18-al; abietadienal; abietal; abietaldehyde; abietinal",
            "AraCyc: CPD-8693",
            "CornCyc: CPD-8693",
            "KEGG: C11887",
            "MetaCyc: CPD-8693",
            "PlantCyc: CPD-8693"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.14,
        "deltagerr": 3.96,
        "formula": "C20H30O",
        "id": "cpd08685",
        "inchikey": "HOFSYSONRIGEAC-LWYYNNOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Abietal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-7.10",
        "smiles": "CC(C)C1=CC2=CC[C@H]3[C@](C)(C=O)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Pimaric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Pimaric acid; Levopimaric acid; levopimaric acid",
            "KEGG: C11888",
            "MetaCyc: CPD-8708",
            "PlantCyc: CPD-8708"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.56,
        "deltagerr": 3.96,
        "formula": "C20H29O2",
        "id": "cpd08686",
        "inchikey": "RWWVEQKPFPXLGL-RMGPQRKISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "L-Pimaric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:4.59",
        "pkb": "",
        "smiles": "CC(C)C1=CC[C@H]2C(=C1)CCC1[C@](C)(C(=O)[O-])CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoabietic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoabietic acid; neoabietic acid",
            "KEGG: C11889",
            "MetaCyc: CPD-8712",
            "PlantCyc: CPD-8712"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.18,
        "deltagerr": 4.56,
        "formula": "C20H29O2",
        "id": "cpd08687",
        "inchikey": "KGMSWPSAVZAMKR-RMGPQRKISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Neoabietic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:4.59",
        "pkb": "",
        "smiles": "CC(C)=C1C=C2CCC3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aphidicolan-16beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (4aS,6aS,8S,9R,11aS,11bS)-4,4,9,11b-tetramethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalen-9-ol; Aphidicolan-16beta-ol; aphidicolan-16beta-ol",
            "KEGG: C11890",
            "MetaCyc: CPD-11425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34O",
        "id": "cpd08688",
        "inchikey": "ODCPNBCPLWJVQI-NHWXPXPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Aphidicolan-16beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:19.61",
        "pkb": "1:17:-0.78",
        "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]12CC[C@@]3(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aphidicol-16-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: Aphidicol-16-ene",
            "KEGG: C11891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd08689",
        "inchikey": "GNNRCBBKCVNPSC-TXTPUJOMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Aphidicol-16-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aphidicol-15-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: Aphidicol-15-ene",
            "KEGG: C11892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd08690",
        "inchikey": "OQLQRDAXEXXZKZ-ORZNMBHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Aphidicol-15-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@]23C[C@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cembrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Cembrene; (+)-Thunbergen; Cembrene; Thunbergen; cembrene",
            "KEGG: C11893",
            "MetaCyc: CPD-20588"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 373.26,
        "deltagerr": 3.62,
        "formula": "C20H32",
        "id": "cpd08691",
        "inchikey": "DMHADBQKVWXPPM-HPKGDXISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Cembrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C/C/C=C(\\C)CC/C=C(\\C)CCC(C(C)C)/C=C/1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxa-4,11-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxa-4(5),11(12)-diene; Taxa-4,11-diene; taxa-4(5),11(12)-diene; taxa-4,11-diene",
            "AraCyc: TAXA-411-DIENE",
            "CornCyc: TAXA-411-DIENE",
            "KEGG: C11894",
            "MetaCyc: TAXA-411-DIENE",
            "PlantCyc: TAXA-411-DIENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.67,
        "deltagerr": 6.68,
        "formula": "C20H32",
        "id": "cpd08692",
        "inchikey": "FRJSECSOXKQMOD-HQRMLTQVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Taxa-4,11-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxa-4(20),11(12)-dien-5alpha-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxa-4(20),11(12)-dien-5alpha-ol; Taxa-4(20),11-dien-5alpha-ol; taxa-4(20),11-dien-5alpha-ol",
            "AraCyc: TAXA-42011-DIEN-5A-OL",
            "CornCyc: TAXA-42011-DIEN-5A-OL",
            "KEGG: C11895",
            "MaizeCyc: TAXA-42011-DIEN-5A-OL",
            "MetaCyc: TAXA-42011-DIEN-5A-OL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.79,
        "deltagerr": 6.93,
        "formula": "C20H32O",
        "id": "cpd08693",
        "inchikey": "QHDGSWAXTYWVOP-ZNWBIBPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Taxa-4(20),11(12)-dien-5alpha-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.10",
        "pkb": "1:11:-1.44",
        "smiles": "C=C1[C@@H](O)CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxa-4(20),11(12)-dien-5alpha-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxa-4(20),11(12)-dien-5alpha-yl acetate; taxa-4(20),11-dien-5-alpha-yl acetate",
            "AraCyc: TAXA-42011-DIEN-5-ALPHA-YL-ACETATE",
            "CornCyc: TAXA-42011-DIEN-5-ALPHA-YL-ACETATE",
            "KEGG: C11896",
            "MaizeCyc: TAXA-42011-DIEN-5-ALPHA-YL-ACETATE",
            "MetaCyc: TAXA-42011-DIEN-5-ALPHA-YL-ACETATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.66,
        "deltagerr": 6.95,
        "formula": "C22H34O2",
        "id": "cpd08694",
        "inchikey": "APIZAZFFQBVSJA-ZJDLJICXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Taxa-4(20),11(12)-dien-5alpha-yl acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.01",
        "smiles": "C=C1[C@@H](OC(C)=O)CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxa-4(20),11(12)-dien-5alpha,13alpha-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxa-4(20),11(12)-dien-5alpha,13alpha-diol; taxa-4(20),11-dien-5alpha,13alpha-diol",
            "KEGG: C11897",
            "MaizeCyc: TAXA-42011-DIEN-5A13A-DIOL",
            "MetaCyc: TAXA-42011-DIEN-5A13A-DIOL",
            "PlantCyc: TAXA-42011-DIEN-5A13A-DIOL",
            "PoplarCyc: TAXA-42011-DIEN-5A13A-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.05,
        "deltagerr": 6.88,
        "formula": "C20H32O2",
        "id": "cpd08695",
        "inchikey": "VTDWDDILICLAEK-RDGCENLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Taxa-4(20),11(12)-dien-5alpha,13alpha-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.10;1:22:18.43",
        "pkb": "1:11:-1.68;1:22:-1.06",
        "smiles": "C=C1[C@@H](O)CC[C@@]2(C)CCC3=C(C)[C@@H](O)C[C@@H](C[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10bera-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate; 10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate; 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate; 5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol; Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol",
            "KEGG: C11898",
            "MaizeCyc: 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH",
            "MetaCyc: 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH",
            "PlantCyc: 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH",
            "PoplarCyc: 10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.5,
        "deltagerr": 6.9,
        "formula": "C22H34O3",
        "id": "cpd08696",
        "inchikey": "BMPKIAPYMZISRD-PQTWGXLHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-0.48;1:25:-7.01",
        "smiles": "C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Deacetyl-2-debenzoylbaccatin III",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Deacetyl-2-debenzoylbaccatin III; 10-deacetyl-2-debenzoylbaccatin III",
            "CornCyc: 10-DEACETYL-2-DEBENZOYLBACCATIN-III",
            "KEGG: C11899",
            "MetaCyc: 10-DEACETYL-2-DEBENZOYLBACCATIN-III",
            "PlantCyc: 10-DEACETYL-2-DEBENZOYLBACCATIN-III"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -320.81,
        "deltagerr": 12.38,
        "formula": "C22H32O9",
        "id": "cpd08697",
        "inchikey": "LHXBWTCSJBQSGI-QOBCYHTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "10-Deacetyl-2-debenzoylbaccatin III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:13.25;1:20:14.56;1:27:12.60;1:29:15.05;1:31:14.09",
        "pkb": "1:12:-4.19;1:17:-3.54;1:20:-3.05;1:22:-7.04;1:27:-3.78;1:29:-3.02;1:31:-3.40",
        "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](O)[C@@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baccatin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Baccatin III; baccatin III",
            "CornCyc: BACCATIN-III",
            "KEGG: C11900",
            "MaizeCyc: BACCATIN-III",
            "MetaCyc: BACCATIN-III",
            "PlantCyc: BACCATIN-III"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -362.01,
        "deltagerr": 12.46,
        "formula": "C31H38O11",
        "id": "cpd08698",
        "inchikey": "OVMSOCFBDVBLFW-VHLOTGQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "Baccatin III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.42;1:20:12.72;1:22:14.32;1:33:14.92",
        "pkb": "1:13:-4.19;1:18:-3.55;1:22:-3.05;1:24:-7.47;1:30:-6.51;1:33:-3.02;1:41:-6.99",
        "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "syn-Copalyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-syn-copalyl diphosphate; (-)-syn-copalyl diphosphate; (2E)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate; 9alpha-Copalyl diphosphate; 9alpha-copalyl diphosphate; 9beta-labdadienyl diphosphate; syn-Copalyl diphosphate",
            "CornCyc: CPD-8719",
            "KEGG: C11902",
            "MetaCyc: CPD-8719",
            "PlantCyc: CPD-8719"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -377.65,
        "deltagerr": 4.09,
        "formula": "C20H34O7P2",
        "id": "cpd08700",
        "inchikey": "JCAIWDXKLCEQEO-HZEYQZKKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "syn-Copalyl diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methanophenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2,3-Dihydro-all-trans-pentaprenyloxy)phenazine; 2-(2,3-Dihydropentaprenyloxy)phenazine; 2-(2,3-dihydro-all-trans-tetraprenyloxy)phenazine; 2-(2,3-dihydropentaprenyloxy)phenazine; 2-[(6E,10E,14E-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yloxy]phenazine; Methanophenazine; methanophenazine",
            "KEGG: C11903",
            "MetaCyc: CPD-7323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 638.68,
        "deltagerr": 3.34,
        "formula": "C37H50N2O",
        "id": "cpd08701",
        "inchikey": "VRHMBACMYZITGD-QAAQOENVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "Methanophenazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-2.93;1:8:2.74;1:15:-8.76",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCOc1ccc2nc3ccccc3nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydromethanophenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Dihydropentaprenyloxy)-dihydrophenazine; Dihydromethanophenazine; dihydromethanophenazine",
            "KEGG: C11904",
            "MetaCyc: DIHYDROMETHANOPHENAZINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 658.16,
        "deltagerr": 3.34,
        "formula": "C37H52N2O",
        "id": "cpd08702",
        "inchikey": "LNCNNIYZOUNGMU-QAAQOENVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "Dihydromethanophenazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.79;1:8:17.36",
        "pkb": "1:7:1.11;1:8:-3.05;1:15:-7.50",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCOc1ccc2c(c1)Nc1ccccc1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A53 aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Gibberellin A53 aldehyde",
            "KEGG: C11905"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27O4",
        "id": "cpd08703",
        "inchikey": "DHEPJQQWDJWPJY-XQIDNCIUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Gibberellin A53 aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.75;1:17:19.33;1:23:4.50",
        "pkb": "1:13:-7.04;1:17:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium arsenite",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium arsenite; Sodium dioxoarsenate; sodium arsenite",
            "EcoCyc: CPD0-1496",
            "KEGG: C11906",
            "MetaCyc: CPD0-1496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "AsNaO2",
        "id": "cpd08704",
        "inchikey": "PTLRDCMBXHILCL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Sodium arsenite",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.87",
        "smiles": "O=[As]O[Na]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-oxo-6-deoxy-D-glucose",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22N2O15P2",
        "id": "cpd08706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-3-oxo-6-deoxy-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-3-oxo-4,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22N2O14P2",
        "id": "cpd08707",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-3-oxo-4,6-dideoxy-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-3-amino-3,4,6-trideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26N3O13P2",
        "id": "cpd08708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-3-amino-3,4,6-trideoxy-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-D-desosamine",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30N3O13P2",
        "id": "cpd08709",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "dTDP-D-desosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-6-deoxy-D-allose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-6-deoxy-D-allose; dTDP-6-deoxy-alpha-D-allose",
            "KEGG: C11912",
            "MetaCyc: CPD-15926"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -440.81,
        "deltagerr": 1.32,
        "formula": "C16H24N2O15P2",
        "id": "cpd08710",
        "inchikey": "ZOSQFDVXNQFKBY-BVSJMFFESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-6-deoxy-D-allose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.73;1:30:12.22;1:33:14.83;1:35:13.21",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.96;1:33:-3.68;1:35:-3.61",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Mycinose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-2,3-di-O-methyl-D-allo-hexose; D-Mycinose",
            "KEGG: C11913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.99,
        "deltagerr": 0.76,
        "formula": "C8H16O5",
        "id": "cpd08711",
        "inchikey": "SXWBIRCAXZNEGK-RTRLPJTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "D-Mycinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.34;1:9:13.15",
        "pkb": "1:6:-4.78;1:7:-4.40;1:8:-4.27;1:9:-3.62;1:10:-3.75",
        "smiles": "CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose",
            "KEGG: C11915"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -396.49,
        "deltagerr": 1.62,
        "formula": "C17H24N2O14P2",
        "id": "cpd08712",
        "inchikey": "JOZTVKXGCLUNKC-DHBRWODKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.05;1:19:3.18;1:23:1.74;1:34:12.99",
        "pkb": "1:3:-3.98;1:13:-3.24;1:16:-5.06;1:27:-4.50;1:34:-3.66",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@](C)(O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-mycarose",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26N2O14P2",
        "id": "cpd08713",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-L-mycarose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "L-Cladinose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Cladinose; L-cladinose; L-mycarose",
            "KEGG: C11917",
            "MetaCyc: CPD-13969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.45,
        "deltagerr": 0.47,
        "formula": "C7H14O4",
        "id": "cpd08714",
        "inchikey": "YQLFLCVNXSPEKQ-ZTYPAOSTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "L-Cladinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.45;1:7:15.25;1:11:13.05",
        "pkb": "1:7:-3.05;1:8:-4.16;1:11:-3.64;1:12:-7.03",
        "smiles": "C[C@@H]1O[C@H](O)C[C@@](C)(O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maltol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-hydroxy-4H-pyran-4-one; Maltol; maltol",
            "KEGG: C11918",
            "MetaCyc: CPD-15508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.63,
        "deltagerr": 1.42,
        "formula": "C6H6O3",
        "id": "cpd08715",
        "inchikey": "XPCTZQVDEJYUGT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "Maltol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.45",
        "pkb": "1:6:-5.30;1:8:-3.59;1:9:-8.68",
        "smiles": "Cc1occc(=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-megosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-L-megosamine",
            "KEGG: C11919",
            "MetaCyc: CPD-14683"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -597.35,
        "deltagerr": 3.06,
        "formula": "C18H30N3O13P2",
        "id": "cpd08716",
        "inchikey": "XPIWJCQKSXFPJI-AUZYSZHDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "dTDP-L-megosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.01;1:13:14.15;1:20:3.18;1:24:1.74;1:34:13.46",
        "pkb": "1:3:-4.23;1:13:-3.24;1:28:-5.11;1:32:9.03;1:34:-3.41",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-olivose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-L-olivose",
            "KEGG: C11920",
            "MetaCyc: CPD-11915"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -400.33,
        "deltagerr": 1.46,
        "formula": "C16H24N2O14P2",
        "id": "cpd08717",
        "inchikey": "GLUZBIYLBPDBPE-LITXJTQSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-L-olivose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.74;1:32:14.93;1:34:13.10",
        "pkb": "1:3:-4.03;1:13:-3.24;1:28:-4.64;1:32:-3.25;1:34:-3.58",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-oleandrose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-L-oleandrose",
            "KEGG: C11921",
            "MetaCyc: CPD-13945"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -367.68,
        "deltagerr": 1.57,
        "formula": "C17H26N2O14P2",
        "id": "cpd08718",
        "inchikey": "KXTSABXLDGUXAE-BNESJGNISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-L-oleandrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.07;1:20:3.18;1:24:1.74;1:34:13.15",
        "pkb": "1:3:-4.27;1:13:-3.24;1:28:-4.76;1:32:-3.78;1:34:-3.58",
        "smiles": "CO[C@H]1C[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-2,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22N2O14P2",
        "id": "cpd08719",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-4-oxo-2,6-dideoxy-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-D-olivose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-2,6-dideoxy-D-glucose; dTDP-D-olivose; dTDP-alpha-D-olivose",
            "KEGG: C11923",
            "MetaCyc: CPD-11916"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -400.33,
        "deltagerr": 1.46,
        "formula": "C16H24N2O14P2",
        "id": "cpd08720",
        "inchikey": "GLUZBIYLBPDBPE-XPGNYHPSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-D-olivose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.74;1:32:14.93;1:34:13.10",
        "pkb": "1:3:-4.03;1:13:-3.24;1:28:-4.64;1:32:-3.25;1:34:-3.58",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perillic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid; 4-isopropenylcyclohex-1-enecarboxylic acid; CPD-12443; Perillic acid; perillate; perillic acid; perillyl carboxylate",
            "AlgaGEM: S_Perillic_32_acid_c",
            "AraGEM: S_Perillic_32_acid_c",
            "BiGG: peracd",
            "KEGG: C11924",
            "MetaCyc: CPD-12443"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 80.47,
        "deltagerr": 1.51,
        "formula": "C10H13O2",
        "id": "cpd08721",
        "inchikey": "CDSMSBUVCWHORP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Perillic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.79",
        "pkb": "",
        "smiles": "C=C(C)C1CC=C(C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-3,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-3,6-dideoxy-D-glucose",
            "KEGG: C11925"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -385.39,
        "deltagerr": 1.39,
        "formula": "C16H26N3O14P2",
        "id": "cpd08722",
        "inchikey": "KVYJLJOGNUNRJK-HALQBZCBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-3-amino-3,6-dideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.02;1:13:14.18;1:20:3.18;1:24:1.73;1:30:12.67;1:35:13.55",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.79;1:33:9.06;1:35:-3.44",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-6-deoxy-D-allose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-6-deoxy-alpha-D-allose; dTDP-4-dehydro-6-deoxy-alpha-D-gulose; dTDP-4-oxo-6-deoxy-D-allose",
            "KEGG: C11926",
            "MetaCyc: CPD-15548"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -456.35,
        "deltagerr": 1.46,
        "formula": "C16H22N2O15P2",
        "id": "cpd08723",
        "inchikey": "PSXWNITXWWECNY-MCPUFDOLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-4-oxo-6-deoxy-D-allose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.10;1:20:3.18;1:24:1.73;1:30:13.28;1:33:11.93",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-4.01;1:33:-4.02",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-2,6-dideoxy-L-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-oxo-2,6-dideoxy-L-mannose",
            "KEGG: C11927"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd08724",
        "inchikey": "AONILRCSLAIOQE-DVWMECQTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-4-oxo-2,6-dideoxy-L-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.07;1:20:3.18;1:24:1.74;1:32:13.11",
        "pkb": "1:3:-4.05;1:13:-3.24;1:28:-4.66;1:32:-3.60",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H](O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-oxo-2,6-dideoxy-D-allose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-oxo-2,6-dideoxy-D-allose",
            "KEGG: C11928"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd08725",
        "inchikey": "AONILRCSLAIOQE-KISRQWFGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-4-oxo-2,6-dideoxy-D-allose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.07;1:20:3.18;1:24:1.74;1:32:13.11",
        "pkb": "1:3:-4.05;1:13:-3.24;1:28:-4.66;1:32:-3.60",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H](O)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perillyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Perillyl-CoA",
            "KEGG: C11929",
            "iRS1563: M_C11929_c",
            "iRS1597: C11929_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -305.71,
        "deltagerr": 2.64,
        "formula": "C31H44N7O17P3S",
        "id": "cpd08726",
        "inchikey": "OXKCUIYSFSJEKA-GIOVMEBGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "Perillyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(C)C1CC=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran; dTDP-(2R,6S)-6-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-4-olate; dTDP-2,6-dideoxy-D-glycero-hex-2-enos-4-ulose",
            "KEGG: C11930",
            "MetaCyc: CPD-13380"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -432.01,
        "deltagerr": 1.79,
        "formula": "C16H20N2O14P2",
        "id": "cpd08727",
        "inchikey": "QWDIAMULKXKCNE-NJIBTWPXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.17;1:24:1.73;1:32:7.80",
        "pkb": "1:3:-3.99;1:13:-3.24;1:17:-5.07;1:28:-4.51;1:32:-4.38",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C=C(O)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran; dTDP-2,6-dideoxy-L-glycero-hex-2-enos-4-ulose",
            "KEGG: C11931"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -432.01,
        "deltagerr": 1.79,
        "formula": "C16H20N2O14P2",
        "id": "cpd08728",
        "inchikey": "QWDIAMULKXKCNE-MAMCYAMTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.17;1:24:1.73;1:32:7.80",
        "pkb": "1:3:-3.99;1:13:-3.24;1:17:-5.07;1:28:-4.51;1:32:-4.38",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C=C(O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose; dTDP-2,6-dideoxy-L-erythro-hexos-3-ulose",
            "KEGG: C11932"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd08729",
        "inchikey": "CZNNQWMLAHSKRA-NVAFIHLTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.02;1:20:3.18;1:24:1.74;1:27:18.24;1:34:12.42",
        "pkb": "1:3:-4.04;1:13:-3.24;1:28:-4.64;1:34:-3.92",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CC(=O)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-D-mycaminose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose; dTDP-D-mycaminose; dTDP-alpha-D-mycaminose",
            "KEGG: C11933",
            "MetaCyc: CPD-13782"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -637.19,
        "deltagerr": 3.16,
        "formula": "C18H30N3O14P2",
        "id": "cpd08730",
        "inchikey": "IJJNPDQFXCRKOA-WHRNYZGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "dTDP-D-mycaminose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.98;1:13:14.18;1:20:3.18;1:24:1.73;1:30:12.66;1:35:13.54",
        "pkb": "1:3:-4.31;1:13:-3.24;1:30:-3.80;1:33:8.62;1:35:-3.45",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA",
            "AlgaGEM: S_2_45_Hydroxy_45_4_45_isopropenylcyclohexane_45_1_45_carboxyl_45_CoA_c",
            "AraGEM: S_2_45_Hydroxy_45_4_45_isopropenylcyclohexane_45_1_45_carboxyl_45_CoA_c",
            "KEGG: C11934",
            "Maize_C4GEM: S_2_45_Hydroxy_45_4_45_isopropenylcyclohexane_45_1_45_carboxyl_45_CoA_c",
            "iRS1563: M_C11934_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -330.94,
        "deltagerr": 2.72,
        "formula": "C31H46N7O18P3S",
        "id": "cpd08731",
        "inchikey": "MHSFKYBKMYLOCI-IFBDJYIYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 930.0,
        "name": "2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(C)C1CCC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA; 4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA",
            "AlgaGEM: S_4_45_Isopropenyl_45_2_45_oxy_45_cyclohexanecarboxyl_45_CoA_c",
            "AraGEM: S_4_45_Isopropenyl_45_2_45_oxy_45_cyclohexanecarboxyl_45_CoA_c",
            "KEGG: C11935",
            "Maize_C4GEM: S_4_45_Isopropenyl_45_2_45_oxy_45_cyclohexanecarboxyl_45_CoA_c",
            "iRS1563: M_C11935_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -355.31,
        "deltagerr": 2.9,
        "formula": "C31H44N7O18P3S",
        "id": "cpd08732",
        "inchikey": "RTPWRCREAVUAOI-KSYPWXJLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 928.0,
        "name": "4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:9.49",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(C)C1CCC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Isopropenylpimelyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Isopropenylpimelyl-CoA",
            "KEGG: C11936"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -384.1,
        "deltagerr": 2.17,
        "formula": "C31H45N7O19P3S",
        "id": "cpd08733",
        "inchikey": "AAKIIQMDPGWYFD-IHEBCORQSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 945.0,
        "name": "3-Isopropenylpimelyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.24;1:31:0.92;1:32:5.95;1:46:0.83;1:61:4.33",
        "pkb": "1:38:-1.06;1:40:5.00;1:42:-7.46",
        "smiles": "C=C(C)C(CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4R)-1-Hydroxy-2-oxolimonene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,4S)-1-hydroxymenth-8-ene-2-one; (1S,4R)-1-Hydroxy-2-oxolimonene; (1S,4R)-1-Hydroxymenth-8-en-2-one; (1S,4R)-1-hydroxy-2-oxolimonene",
            "KEGG: C11937",
            "MetaCyc: CPD-10057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.62,
        "deltagerr": 1.77,
        "formula": "C10H16O2",
        "id": "cpd08734",
        "inchikey": "JEQLRDRDFLXSHY-SCZZXKLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(1S,4R)-1-Hydroxy-2-oxolimonene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.27",
        "pkb": "1:5:-3.55;1:12:-8.02",
        "smiles": "C=C(C)[C@@H]1CC[C@](C)(O)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myrtenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pinen-10-ol; Myrtenol",
            "AlgaGEM: S_Myrtenol_c",
            "AraGEM: S_Myrtenol_c",
            "KEGG: C11938",
            "Maize_C4GEM: S_Myrtenol_c",
            "iRS1563: M_C11938_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd08735",
        "inchikey": "RXBQNMWIQKOSCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Myrtenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.10",
        "pkb": "1:11:-1.88",
        "smiles": "CC1(C)C2CC=C(CO)C1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myrtenal",
        "abstract_compound": null,
        "aliases": [
            "Name: Myrtenal",
            "AlgaGEM: S_Myrtenal_c",
            "AraGEM: S_Myrtenal_c",
            "KEGG: C11939",
            "Maize_C4GEM: S_Myrtenal_c",
            "iRS1563: M_C11939_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O",
        "id": "cpd08736",
        "inchikey": "KMRMUZKLFIEVAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Myrtenal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.47",
        "smiles": "CC1(C)C2CC=C(C=O)C1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myrtenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid; Myrtenic acid",
            "KEGG: C11940"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13O2",
        "id": "cpd08737",
        "inchikey": "XPHVDOXZJRTIMV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Myrtenic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:4.65",
        "pkb": "",
        "smiles": "CC1(C)C2CC=C(C(=O)[O-])C1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinocarveol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinocarveol",
            "AlgaGEM: S_Pinocarveol_c",
            "AraGEM: S_Pinocarveol_c",
            "KEGG: C11941",
            "Maize_C4GEM: S_Pinocarveol_c",
            "iRS1563: M_C11941_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd08738",
        "inchikey": "LCYXQUJDODZYIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Pinocarveol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.94",
        "pkb": "1:11:-1.51",
        "smiles": "C=C1C(O)CC2CC1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Methyl-5-isopropylhexa-2,5-dienal",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-Methyl-5-isopropylhexa-2,5-dienal",
            "KEGG: C11942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.88,
        "deltagerr": 1.04,
        "formula": "C10H16O",
        "id": "cpd08739",
        "inchikey": "KDMDLRXLBMMBSU-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "trans-2-Methyl-5-isopropylhexa-2,5-dienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.33",
        "smiles": "C=C(C/C=C(\\C)C=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid",
            "KEGG: C11943"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 111.41,
        "deltagerr": 0.94,
        "formula": "C10H15O2",
        "id": "cpd08740",
        "inchikey": "HZNKOKJSWBRPRJ-RMKNXTFCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.00",
        "pkb": "",
        "smiles": "C=C(C/C=C(\\C)C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid",
            "KEGG: C11944"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 111.41,
        "deltagerr": 0.94,
        "formula": "C10H15O2",
        "id": "cpd08741",
        "inchikey": "HZNKOKJSWBRPRJ-TWGQIWQCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.00",
        "pkb": "",
        "smiles": "C=C(C/C=C(/C)C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA",
            "AlgaGEM: S_trans_45_2_45_Methyl_45_5_45_isopropylhexa_45_2_44_5_45_dienoyl_45_CoA_c",
            "AraGEM: S_trans_45_2_45_Methyl_45_5_45_isopropylhexa_45_2_44_5_45_dienoyl_45_CoA_c",
            "BiGG: t2m26dcoa",
            "KEGG: C11945",
            "Maize_C4GEM: S_trans_45_2_45_Methyl_45_5_45_isopropylhexa_45_2_44_5_45_dienoyl_45_CoA_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -736.91,
        "deltagerr": 3.7,
        "formula": "C31H46N7O17P3S",
        "id": "cpd08742",
        "inchikey": "MPYXOYHSKAAPLW-AVJOVGNRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(C/C=C(\\C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA",
            "AlgaGEM: S_cis_45_2_45_Methyl_45_5_45_isopropylhexa_45_2_44_5_45_dienoyl_45_CoA_c",
            "AraGEM: S_cis_45_2_45_Methyl_45_5_45_isopropylhexa_45_2_44_5_45_dienoyl_45_CoA_c",
            "BiGG: c2m26dcoa",
            "KEGG: C11946",
            "Maize_C4GEM: S_cis_45_2_45_Methyl_45_5_45_isopropylhexa_45_2_44_5_45_dienoyl_45_CoA_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -736.91,
        "deltagerr": 3.7,
        "formula": "C31H46N7O17P3S",
        "id": "cpd08743",
        "inchikey": "MPYXOYHSKAAPLW-NXIRUBHOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(C/C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA",
            "AlgaGEM: S_3_45_Hydroxy_45_2_44_6_45_dimethyl_45_5_45_methylene_45_heptanoyl_45_CoA_c",
            "AraGEM: S_3_45_Hydroxy_45_2_44_6_45_dimethyl_45_5_45_methylene_45_heptanoyl_45_CoA_c",
            "BiGG: 3h26dm5coa",
            "KEGG: C11947",
            "Maize_C4GEM: S_3_45_Hydroxy_45_2_44_6_45_dimethyl_45_5_45_methylene_45_heptanoyl_45_CoA_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -795.2,
        "deltagerr": 3.67,
        "formula": "C31H48N7O18P3S",
        "id": "cpd08744",
        "inchikey": "LQMGDAUBYDSVAK-VEQIRKQXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.0,
        "name": "3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA",
            "AlgaGEM: S_2_44_6_45_Dimethyl_45_5_45_methylene_45_3_45_oxo_45_heptanoyl_45_CoA_c",
            "AraGEM: S_2_44_6_45_Dimethyl_45_5_45_methylene_45_3_45_oxo_45_heptanoyl_45_CoA_c",
            "KEGG: C11948",
            "Maize_C4GEM: S_2_44_6_45_Dimethyl_45_5_45_methylene_45_3_45_oxo_45_heptanoyl_45_CoA_c",
            "iRS1563: M_C11948_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -787.18,
        "deltagerr": 3.67,
        "formula": "C31H46N7O18P3S",
        "id": "cpd08745",
        "inchikey": "ZDNHBFFDLIHLER-GIOVMEBGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 930.0,
        "name": "2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Isopropylbut-3-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Isopropylbut-3-enoyl-CoA",
            "AlgaGEM: S_3_45_Isopropylbut_45_3_45_enoyl_45_CoA_c",
            "AraGEM: S_3_45_Isopropylbut_45_3_45_enoyl_45_CoA_c",
            "KEGG: C11949",
            "Maize_C4GEM: S_3_45_Isopropylbut_45_3_45_enoyl_45_CoA_c",
            "iRS1563: M_C11949_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -760.21,
        "deltagerr": 3.61,
        "formula": "C28H42N7O17P3S",
        "id": "cpd08746",
        "inchikey": "WVYOQRLDVNRMEW-SVHODSNWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 874.0,
        "name": "3-Isopropylbut-3-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C=C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Isopropylbut-3-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Isopropyl-3-butenoic acid; 3-Isopropylbut-3-enoic acid",
            "AlgaGEM: S_3_45_Isopropylbut_45_3_45_enoic_32_acid_c",
            "AraGEM: S_3_45_Isopropylbut_45_3_45_enoic_32_acid_c",
            "KEGG: C11950",
            "Maize_C4GEM: S_3_45_Isopropylbut_45_3_45_enoic_32_acid_c",
            "iRS1563: M_C11950_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 49.39,
        "deltagerr": 0.54,
        "formula": "C7H11O2",
        "id": "cpd08747",
        "inchikey": "WAQITWDITIAIFA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "source": "Primary Database"
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        "abbreviation": "(+)-cis-Isopulegone",
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            "MetaCyc: CPD-4941",
            "PlantCyc: CPD-4941",
            "RiceCyc: CPD-4941",
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        "name": "(+)-cis-Isopulegone",
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            "PlantCyc: CPD-4943",
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            "SorghumCyc: CPD-4943"
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        "name": "6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone",
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        "abbreviation": "5-Oxoavermectin ''2b'' aglycone",
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        "aliases": [
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        "name": "5-Oxoavermectin ''2b'' aglycone",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1309.0,
        "name": "A47934",
        "notes": [
            "GC"
        ],
        "pka": "1:9:-2.22;1:20:7.32;1:68:13.49;1:69:9.64;1:70:7.81;1:73:3.13;1:83:8.87",
        "pkb": "1:20:-6.69;1:68:-5.80;1:69:-5.68;1:70:-6.85;1:83:-6.03;1:89:6.81",
        "smiles": "[NH3+][C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3[O-])Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2OS(=O)(=O)[O-])c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)[O-])NC3=O",
        "source": "Primary Database"
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    {
        "abbreviation": "MK826",
        "abstract_compound": null,
        "aliases": [
            "Name: MK826",
            "KEGG: C12017"
        ],
        "charge": -2,
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        "deltag": -165.09,
        "deltagerr": 2.46,
        "formula": "C21H21N3O7S2",
        "id": "cpd08810",
        "inchikey": "WQQHQJCEAFGLEA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "MK826",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.12;1:19:3.17;1:22:15.01;1:30:13.32;1:32:3.93",
        "pkb": "1:22:-2.80;1:24:4.75;1:29:-6.63",
        "smiles": "CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3NC(C(=O)Nc4cccc(C(=O)[O-])c4)CS3)C(C)C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SM-17466",
        "abstract_compound": null,
        "aliases": [
            "Name: SM-17466",
            "KEGG: C12018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.77,
        "deltagerr": 3.2,
        "formula": "C20H20N4O5S2",
        "id": "cpd08811",
        "inchikey": "RRTBMNWYYYTAEH-XEQNPHJVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "SM-17466",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.16;1:11:19.17;1:19:2.90;1:22:15.03;1:30:13.81",
        "pkb": "1:22:-2.80;1:24:0.36;1:31:-6.92",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)cs3)[C@H](C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(Biaryl)carbapenems",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Biaryl)carbapenems",
            "KEGG: C12019"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 105.94,
        "deltagerr": 2.43,
        "formula": "C21H18NO4",
        "id": "cpd08812",
        "inchikey": "ANDVEUKOOBWYKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "2-(Biaryl)carbapenems",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.25;1:12:3.21;1:15:15.00",
        "pkb": "1:9:-9.17;1:15:-2.80",
        "smiles": "CC(O)C1C(=O)N2C(C(=O)[O-])=C(c3ccc(-c4ccccc4)cc3)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ABT-773",
        "abstract_compound": null,
        "aliases": [
            "Name: A-195773; ABT-773; Abbott-195773; Cethromycin",
            "KEGG: C12020"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H60N3O10",
        "id": "cpd08813",
        "inchikey": "PENDGIOBPJLVBT-SASXGLFUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "ABT-773",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.22;1:19:12.33;1:53:13.00",
        "pkb": "1:29:-4.18;1:36:4.21;1:46:-5.10;1:52:8.61;1:53:-3.75",
        "smiles": "CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alanylphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alanylphosphate; D-Alanyl-phosphate",
            "KEGG: C12021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -223.17,
        "deltagerr": 0.42,
        "formula": "C3H7NO5P",
        "id": "cpd08814",
        "inchikey": "HNBPGMZUKDCQEE-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Alanylphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.18;1:8:6.18",
        "pkb": "1:4:7.39;1:5:-7.67",
        "smiles": "C[C@@H]([NH3+])C(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphophosphinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphophosphinate",
            "KEGG: C12022"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO7P2",
        "id": "cpd08815",
        "inchikey": "BAIYWTZQRMCJBV-FMMPLYQGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Phosphophosphinate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.21;1:13:1.21;1:16:6.34",
        "pkb": "1:1:9.60;1:15:-7.18",
        "smiles": "C[C@@H]([NH3+])P(=O)(C[C@H](C)C(=O)[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Undecylprodigiosin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5- undecyl-1H-pyrrole; 2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole; Undecylprodigiosin",
            "KEGG: C12023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 444.7,
        "deltagerr": 2.21,
        "formula": "C25H35N3O",
        "id": "cpd08816",
        "inchikey": "HIYSWASSDOXZLC-HKOYGPOVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Undecylprodigiosin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.52;1:12:15.42",
        "pkb": "1:9:4.60",
        "smiles": "CCCCCCCCCCCc1ccc(/C=C2/N=C(c3ccc[nH]3)C=C2OC)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDA",
        "abstract_compound": null,
        "aliases": [
            "Name: CDA; Calcium-dependent antibiotic",
            "KEGG: C12024"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -719.37,
        "deltagerr": 8.65,
        "formula": "C67H76N14O26",
        "id": "cpd08817",
        "inchikey": "XBPJBGYZBLYHLT-WSMHCRMLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1492.0,
        "name": "CDA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.74;1:16:11.28;1:47:4.04;1:55:12.24;1:73:3.67;1:85:9.47;1:88:3.24;1:94:4.47",
        "pkb": "1:85:-5.96",
        "smiles": "CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H](C(C)CC(=O)[O-])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Diamino-7-hydroxy-azelaic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diamino-7-hydroxy-azelaic acid",
            "KEGG: C12025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.89,
        "deltagerr": 0.64,
        "formula": "C9H18N2O5",
        "id": "cpd08818",
        "inchikey": "XMYUTJGBCFJNFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "2,6-Diamino-7-hydroxy-azelaic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.63;1:15:2.07;1:16:4.14",
        "pkb": "1:10:-3.09;1:11:10.05;1:13:9.37",
        "smiles": "[NH3+]C(CCCC([NH3+])C(O)CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dihydroxy-phenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3,5-Dihydroxyphenylglycine; (S)-3,5-dihydroxyphenylglycine; 3,5-Dihydroxy-phenylglycine; L-(3,5-dihydroxyphenyl)glycine; L-3,5-Dihydroxyphenylglycine",
            "KEGG: C12026",
            "MetaCyc: CPD-15752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.79,
        "deltagerr": 1.02,
        "formula": "C8H9NO4",
        "id": "cpd08819",
        "inchikey": "HOOWCUZPEFNHDT-ZETCQYMHSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "3,5-Dihydroxy-phenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.37;1:12:9.17;1:13:10.60",
        "pkb": "1:6:7.88;1:12:-5.68;1:13:-5.68",
        "smiles": "[NH3+][C@H](C(=O)[O-])c1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-9,10-epoxy-8-oxodecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-9,10-epoxy-8-oxodecanoic acid",
            "KEGG: C12027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.16,
        "deltagerr": 1.13,
        "formula": "C10H17NO4",
        "id": "cpd08820",
        "inchikey": "PFDHVDFPTKSEKN-JAVCKPHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "2-Amino-9,10-epoxy-8-oxodecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.06",
        "pkb": "1:3:-4.23;1:14:9.50;1:15:-8.11",
        "smiles": "[NH3+][C@@H](CCCCCC(=O)C1CO1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Butenyl-4-methylthreonine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Butenyl-4-methyl-threonine; 2-Butenyl-4-methylthreonine",
            "KEGG: C12029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.06,
        "deltagerr": 0.59,
        "formula": "C9H17NO3",
        "id": "cpd08821",
        "inchikey": "RPALEGQGCGCFCX-FIWMUJSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "2-Butenyl-4-methylthreonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.59;1:12:14.37",
        "pkb": "1:11:8.99;1:12:-3.20",
        "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycosubtilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycosubtilin",
            "KEGG: C12030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H51N12O14R",
        "id": "cpd08822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "Mycosubtilin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.29;1:12:14.71;1:15:11.94;1:19:11.64;1:29:12.76;1:34:10.94;1:36:11.34;1:51:9.49",
        "pkb": "1:51:-5.96",
        "smiles": "*C1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clorobiocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorobiocin; Clorobiocin; clorobiocin",
            "KEGG: C12032",
            "MetaCyc: CPD-15421"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -218.51,
        "deltagerr": 3.65,
        "formula": "C35H36ClN2O11",
        "id": "cpd08823",
        "inchikey": "FJAQNRBDVKIIKK-LFLQOBSNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 695.0,
        "name": "Clorobiocin",
        "notes": [
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        "pka": "1:1:14.66;1:11:8.24;1:19:12.99;1:30:5.15;1:38:12.22",
        "pkb": "1:11:-6.49;1:30:-7.11;1:32:-5.45;1:36:-4.55;1:38:-3.97;1:44:-3.93",
        "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Aminophenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminophenylalanine; 4-amino-DL-phenylalanine; 4-aminophenylalanine; p-Aminophenylalanine; p-aminophenylalanine",
            "KEGG: C12033",
            "MetaCyc: CPD-13483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.29,
        "deltagerr": 0.81,
        "formula": "C9H12N2O2",
        "id": "cpd08824",
        "inchikey": "CMUHFUGDYMFHEI-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "p-Aminophenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:1.54",
        "pkb": "1:2:5.22;1:11:9.52",
        "smiles": "Nc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LY333328",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorobiphenyl-chloroeremomycin; LY333328; Oritavancin",
            "KEGG: C12034"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H99Cl3N10O26",
        "id": "cpd08825",
        "inchikey": "VHFGEBVPHAGQPI-JQUKRINLSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1792.0,
        "name": "LY333328",
        "notes": [
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        "pka": "1:35:8.23;1:87:10.47;1:93:13.70;1:94:2.98;1:101:9.53",
        "pkb": "1:61:9.09;1:87:-6.08;1:90:8.69;1:93:-5.80;1:101:-5.68;1:111:9.96",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)([NH3+])[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH2+]Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorobiphenyl-vancomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorobiphenyl-vancomycin; chlorobiphenyl vancomycin",
            "KEGG: C12035",
            "MetaCyc: CPD0-2605"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C79H85Cl3N9O24",
        "id": "cpd08826",
        "inchikey": "NUGCUVZKRIIKBF-QJWKZAMISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1648.0,
        "name": "Chlorobiphenyl-vancomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:57:10.19;1:90:10.84;1:100:9.12;1:106:13.82;1:107:2.99;1:114:9.64",
        "pkb": "1:8:8.24;1:100:-6.08;1:103:8.71;1:106:-5.80;1:114:-5.68",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH2+]Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorobiphenyl-desleucyl-vancomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorobiphenyl-desleucyl-vancomycin",
            "KEGG: C12036"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H72Cl3N8O23",
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        "inchikey": "AAPHCFFPXJQKHX-CMRYKGKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1520.0,
        "name": "Chlorobiphenyl-desleucyl-vancomycin",
        "notes": [
            "GC"
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        "pka": "1:57:10.18;1:90:10.84;1:97:9.60;1:101:13.82;1:102:2.99;1:105:8.40",
        "pkb": "1:8:8.97;1:84:7.12;1:97:-6.08;1:101:-5.80;1:105:-5.68",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)[O-])c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)C[C@](C)([NH2+]Cc2ccc(-c3ccc(Cl)cc3)cc2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyochelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyochelin; pyochelin",
            "KEGG: C12037",
            "MetaCyc: CPD-9992"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.63,
        "deltagerr": 2.18,
        "formula": "C14H15N2O3S2",
        "id": "cpd08828",
        "inchikey": "NYBZAGXTZXPYND-GBIKHYSHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Pyochelin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:3.77;1:5:19.35;1:21:10.62",
        "pkb": "1:7:0.32;1:10:3.04;1:21:-4.15",
        "smiles": "CN1[C@H](C(=O)[O-])CS[C@@H]1[C@H]1CSC(c2ccccc2O)=N1",
        "source": "Primary Database"
    },
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        "abbreviation": "Yersiniabactin",
        "abstract_compound": null,
        "aliases": [
            "Name: Yersiniabactin; yersiniabactin",
            "KEGG: C12038",
            "MetaCyc: CPD-9991"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.21,
        "deltagerr": 3.04,
        "formula": "C21H26N3O4S3",
        "id": "cpd08829",
        "inchikey": "JHYVWAMMAMCUIR-VQNLDRKJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Yersiniabactin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:3.55;1:12:19.43;1:27:13.99;1:30:10.62",
        "pkb": "1:8:1.04;1:14:6.47;1:17:2.20;1:27:-3.24;1:30:-4.15",
        "smiles": "CC(C)(C1=N[C@@](C)(C(=O)[O-])CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(c3ccccc3O)=N2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epothilone D",
        "abstract_compound": null,
        "aliases": [
            "Name: Desoxyepothilone b; Epothilone D",
            "KEGG: C12039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H41NO5S",
        "id": "cpd08830",
        "inchikey": "XOZIUKBZLSUILX-GIQCAXHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "Epothilone D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.73;1:27:14.09",
        "pkb": "1:21:-6.97;1:22:-3.00;1:23:-7.73;1:27:-3.11;1:32:2.73",
        "smiles": "C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Telomestatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Telomestatin",
            "KEGG: C12040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.86,
        "deltagerr": 10.37,
        "formula": "C26H14N8O7S",
        "id": "cpd08831",
        "inchikey": "YVSQVYZBDXIXCC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Telomestatin",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:2:-5.40;1:10:-2.49;1:13:-4.57;1:20:-3.16;1:21:-6.15;1:29:-1.81;1:33:1.74;1:36:-3.85",
        "smiles": "Cc1oc2nc1-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC(CS1)c1nc-2c(C)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tyrocidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tyrocidine",
            "KEGG: C12041"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -237.57,
        "deltagerr": 7.66,
        "formula": "C66H88N13O13",
        "id": "cpd08832",
        "inchikey": "GSXRBRIWJGAPDU-MMFGZPQWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1270.0,
        "name": "Tyrocidine",
        "notes": [
            "GC"
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        "pka": "1:2:11.50;1:17:11.91;1:21:12.91;1:25:12.22;1:32:13.37;1:40:12.54;1:90:9.25",
        "pkb": "1:80:9.85;1:90:-5.96",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fengycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fengycin",
            "KEGG: C12042"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 7.27,
        "formula": "C72H109N12O20",
        "id": "cpd08833",
        "inchikey": "CUOJDWBMJMRDHN-VIHUIGFUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1461.0,
        "name": "Fengycin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.32;1:12:11.38;1:15:12.83;1:33:4.01;1:48:3.40;1:64:11.90;1:102:9.25",
        "pkb": "1:38:9.85;1:102:-5.96",
        "smiles": "CCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCC[NH3+])C(=O)N[C@H]1Cc2ccc(cc2)OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Surfactin",
        "abstract_compound": null,
        "aliases": [
            "Name: Surfactin",
            "KEGG: C12043"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 10.8,
        "formula": "C53H91N7O13",
        "id": "cpd08834",
        "inchikey": "NJGWOFRZMQRKHT-WGVNQGGSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1033.0,
        "name": "Surfactin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:13.08;1:34:13.51;1:46:12.31;1:49:11.95;1:53:12.72;1:58:4.39;1:59:11.53;1:70:3.75",
        "pkb": "",
        "smiles": "CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin; Rifamycin SV; rifamycin SV; rifocin",
            "KEGG: C12044",
            "MetaCyc: CPD-10236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -288.19,
        "deltagerr": 3.82,
        "formula": "C37H47NO12",
        "id": "cpd08835",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.0,
        "name": "Rifamycin",
        "notes": [
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        "pka": "1:3:14.86;1:14:14.23;1:17:15.56;1:31:8.53;1:32:7.09;1:49:10.34",
        "pkb": "1:3:-2.99;1:14:-3.00;1:16:-1.08;1:31:-6.69;1:32:-6.87;1:38:-4.15;1:49:-6.08",
        "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15003P3",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-De(acetylmethylamino)-2'-methylmaytansine; Ansamitocin P-3; Ansamitocin P3; Ansamitosin P-3; Ansamitosin P3; Antibiotic C15003P3; C15003P3; Maytansinol isobutyrate",
            "KEGG: C12045"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H43ClN2O9",
        "id": "cpd08836",
        "inchikey": "OPQNCARIZFLNLF-JBHFWYGFSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "C15003P3",
        "notes": [
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        "pka": "1:21:16.12;1:33:11.39;1:37:11.72",
        "pkb": "1:15:-4.10;1:25:-3.54;1:29:-5.14;1:37:-4.02;1:40:-7.47;1:43:-4.58",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A2-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichomycin A2 factor 2; Teicoplanin A2-2",
            "KEGG: C12046"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C88H98Cl2N9O33",
        "id": "cpd08837",
        "inchikey": "GHOXVFYORXUCPY-PTQULGGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1876.0,
        "name": "Teicoplanin A2-2",
        "notes": [
            "GC"
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        "pka": "1:24:10.53;1:31:10.01;1:62:9.07;1:67:3.04;1:70:9.49;1:78:8.68;1:87:8.18",
        "pkb": "1:62:-6.09;1:70:-5.73;1:78:-6.03;1:87:-6.33;1:92:7.09",
        "smiles": "CC(=[OH+])N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H]([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)NC(C(=O)[O-])c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nanchangmycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nanchangmycin",
            "KEGG: C12047"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -400.61,
        "deltagerr": 9.1,
        "formula": "C47H78NaO14",
        "id": "cpd08838",
        "inchikey": "CYGWTJMCJJCQOD-BWRNUIDGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 865.0,
        "name": "Nanchangmycin",
        "notes": [
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        "pka": "1:14:11.11;1:16:14.27;1:29:14.90;1:59:4.48",
        "pkb": "1:14:-4.50;1:16:-3.42;1:20:-5.10;1:29:-2.93;1:41:-4.16;1:43:-4.57;1:49:-3.69",
        "smiles": "CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\\C)C(=O)[C@H](C)C[C@H](C)C(=O)[O-])O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)C2C)O[C@H]1C.[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Griseorhodin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Griseorhodin A",
            "KEGG: C12048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -309.26,
        "deltagerr": 7.06,
        "formula": "C25H16O12",
        "id": "cpd08839",
        "inchikey": "MRNNMFMPNANLHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "Griseorhodin A",
        "notes": [
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        "pka": "1:29:10.46;1:30:9.70;1:31:12.21;1:35:8.59",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Neocarzinostatin chromophore",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-neocarzinostatin chromophore; Neocarzinostatin chromophore",
            "KEGG: C12049",
            "MetaCyc: CPD-16912"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H34NO12",
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        "inchikey": "QZGIWPZCWHMVQL-UIYAJPBUSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 660.0,
        "name": "Neocarzinostatin chromophore",
        "notes": [
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        "pka": "1:17:15.97;1:29:9.52;1:46:12.96;1:47:14.40",
        "pkb": "1:18:-4.43;1:29:-4.31;1:37:-7.29;1:43:-6.28;1:44:8.10;1:46:-3.60;1:47:-3.51",
        "smiles": "C[NH2+][C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Everninomicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Everninomicin; Everninomycin; everninomicin; evernonimycin",
            "KEGG: C12050",
            "MetaCyc: CPD-16431"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H96Cl2NO38",
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        "inchikey": "UPADRKHAIMTUCC-JBNGTWNESA-M",
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        "linked_compound": null,
        "mass": 1628.0,
        "name": "Everninomicin",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "BRN1070340",
        "abstract_compound": null,
        "aliases": [
            "Name: BRN1070340; Micrococcin; Micrococcin P1",
            "KEGG: C12051"
        ],
        "charge": 0,
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        "deltagerr": 9.71,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1143.0,
        "name": "BRN1070340",
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        "pka": "1:3:12.75;1:6:16.74;1:41:14.69;1:46:15.87;1:57:14.10;1:59:11.97;1:61:10.93",
        "pkb": "1:32:-1.53;1:61:-3.01",
        "smiles": "C/C=C(\\NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)[C@H]([C@@H](C)O)NC(=O)c3csc(n3)[C@@H](C(C)C)NC(=O)c3csc(n3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)NC[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiocillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiocillin",
            "KEGG: C12052"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 9.72,
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        "id": "cpd08843",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1141.0,
        "name": "Thiocillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.76;1:6:16.74;1:41:14.12;1:43:14.70;1:46:15.88;1:57:11.25;1:59:12.02",
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        "smiles": "C/C=C(\\NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@@H](C(C)C)NC(=O)c3csc(n3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)NC[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nosiheptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nosiheptide",
            "KEGG: C12053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd08844",
        "inchikey": "OQAOHXRUMXWDLQ-HWXLCPHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1221.0,
        "name": "Nosiheptide",
        "notes": [
            "GC"
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        "pka": "1:9:11.95;1:31:12.87;1:36:13.36;1:51:7.62;1:53:11.26;1:61:15.86;1:69:12.45;1:74:14.19",
        "pkb": "1:51:-5.59;1:69:-3.83",
        "smiles": "C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\\C)c2nc(cs2)C(=O)N[C@@H]2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiostrepton",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiostrepton; thiostrepton",
            "KEGG: C12054",
            "MetaCyc: CPD-13481"
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        "deltagerr": 10.8,
        "formula": "C72H86N19O18S5",
        "id": "cpd08845",
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        "linked_compound": null,
        "mass": 1664.0,
        "name": "Thiostrepton",
        "notes": [
            "GC"
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        "pka": "1:8:11.33;1:42:10.94;1:58:11.71;1:89:12.12;1:94:15.05;1:102:12.74;1:111:10.48",
        "pkb": "1:82:7.14",
        "smiles": "C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H](C(C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)[NH2+][C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamycin B",
            "KEGG: C12055"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10.67,
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        "id": "cpd08846",
        "inchikey": "HLGFNEKJPGHMHW-WQQXHNPUSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1244.0,
        "name": "Sulfamycin B",
        "notes": [
            "GC",
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        "pka": "1:3:13.13;1:7:14.29;1:15:11.49;1:21:15.40;1:24:11.88;1:42:12.26;1:66:12.66;1:78:11.00",
        "pkb": "",
        "smiles": "C=C(NC(=O)C(=C)NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1nc(oc1C)/C(=C/C)NC(=O)c1csc(n1)[C@@H](OC)NC(=O)c1nc(oc1C)/C(=C/C(C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)c1csc-2n1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Actinonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Actinonin; actinonin",
            "EcoCyc: CPD0-1358",
            "KEGG: C12056",
            "MetaCyc: CPD0-1358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.61,
        "deltagerr": 2.02,
        "formula": "C19H35N3O5",
        "id": "cpd08847",
        "inchikey": "XJLATMLVMSFZBN-VYDXJSESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Actinonin",
        "notes": [
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        "pka": "1:6:8.90;1:7:17.19;1:12:12.89;1:13:19.01;1:27:15.09",
        "pkb": "1:6:-5.47;1:15:-7.75;1:21:-0.90;1:25:-3.16;1:27:-2.76",
        "smiles": "CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclothialidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclothialidine",
            "KEGG: C12057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H35N5O12S",
        "id": "cpd08848",
        "inchikey": "HMHQWJDFNVJCHA-ZPGBQQFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 640.0,
        "name": "Cyclothialidine",
        "notes": [
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            "EQ"
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        "pka": "1:7:12.13;1:18:10.87;1:26:13.27;1:30:3.10;1:39:14.53;1:41:8.72;1:42:10.02",
        "pkb": "1:35:7.51;1:39:-3.10;1:41:-5.72;1:42:-5.70",
        "smiles": "Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)C([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])CSC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerulenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide; (2S,3R)-2,3-epoxy-4-oxy-7,10-dodecadienoylamide; Cerulenin; cerulenin",
            "AraCyc: CPD-6901",
            "EcoCyc: CPD-6901",
            "KEGG: C12058",
            "MetaCyc: CPD-6901",
            "PlantCyc: CPD-6901"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 118.16,
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        "formula": "C12H17NO3",
        "id": "cpd08849",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Cerulenin",
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            "EQU"
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        "pka": "1:3:18.84;1:14:14.16",
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        "smiles": "C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triclosan",
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        "aliases": [
            "Name: Triclosan; triclosan",
            "EcoCyc: CPD0-1227",
            "KEGG: C12059",
            "MetaCyc: CPD0-1227"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C12H7Cl3O2",
        "id": "cpd08850",
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        "name": "Triclosan",
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        "pka": "1:15:7.68",
        "pkb": "1:7:-3.76;1:15:-6.67",
        "smiles": "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthyl dipeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Naphthyl dipeptide",
            "KEGG: C12062"
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        "charge": 2,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 420.0,
        "name": "Naphthyl dipeptide",
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        "pka": "1:14:13.20",
        "pkb": "1:9:7.70;1:17:-4.07;1:19:-5.94;1:31:9.61",
        "smiles": "CN(C(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](CCC[NH3+])C(=O)Nc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resorcinol monoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Resorcinol monoacetate",
            "KEGG: C12064"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 0.78,
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        "mass": 152.0,
        "name": "Resorcinol monoacetate",
        "notes": [
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        "pka": "1:7:9.03",
        "pkb": "1:7:-6.02;1:11:-7.14",
        "smiles": "CC(=O)Oc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiamulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tiamulin",
            "KEGG: C12065"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H48NO4S",
        "id": "cpd08853",
        "inchikey": "UURAUHCOJAIIRQ-QGLSALSOSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Tiamulin",
        "notes": [
            "GC"
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        "pka": "1:17:14.43",
        "pkb": "1:15:-7.63;1:17:-3.05;1:23:-7.00;1:27:9.51",
        "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valnemulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Valnemulin",
            "KEGG: C12066"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "Valnemulin",
        "notes": [
            "GC"
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        "pka": "1:17:14.36;1:30:15.30",
        "pkb": "1:15:-7.62;1:17:-3.05;1:26:-6.98;1:37:-3.05;1:38:8.51",
        "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)C([NH3+])C(C)C)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-2-dimethylamino-alpha-D-Glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-2-dimethylamino-alpha-D-Glucose",
            "KEGG: C12067"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -168.58,
        "deltagerr": 1.91,
        "formula": "C8H18NO5",
        "id": "cpd08855",
        "inchikey": "UNIOAPGQAGSMOR-PVFLNQBWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "2-Deoxy-2-dimethylamino-alpha-D-Glucose",
        "notes": [
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            "EQ"
        ],
        "pka": "1:7:11.71;1:9:14.25;1:10:12.97;1:12:14.91",
        "pkb": "1:4:-6.71;1:7:-4.22;1:8:7.43;1:9:-3.51;1:10:-3.63;1:12:-2.98",
        "smiles": "C[NH+](C)[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GE2270A",
        "abstract_compound": null,
        "aliases": [
            "Name: GE2270A",
            "KEGG: C12068"
        ],
        "charge": 0,
        "comprised_of": null,
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        "id": "cpd08856",
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        "linked_compound": null,
        "mass": 1289.0,
        "name": "GE2270A",
        "notes": [
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        "pka": "1:15:12.93;1:29:11.42;1:55:11.89;1:65:14.26;1:69:10.94;1:87:13.54",
        "pkb": "1:47:0.30;1:79:-0.48;1:87:-3.46",
        "smiles": "CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(C4=NC(C(=O)N5CCCC5C(N)=O)CO4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)NC(=O)c2nc1sc2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxypropenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypropenoate; 3-hydroxypropenoate",
            "KEGG: C12069",
            "MetaCyc: CPD-1135"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.78,
        "deltagerr": 0.23,
        "formula": "C3H3O3",
        "id": "cpd08857",
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        "linked_compound": null,
        "mass": 87.0,
        "name": "3-Hydroxypropenoate",
        "notes": [
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        "pka": "1:4:3.91;1:6:8.32",
        "pkb": "1:6:-6.98",
        "smiles": "O=C([O-])/C=C/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pulvomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pulvomycin",
            "KEGG: C12070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 406.54,
        "deltagerr": 6.57,
        "formula": "C47H66O13",
        "id": "cpd08858",
        "inchikey": "FXSFWUNCIOIMAC-YHQXOMPPSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 838.0,
        "name": "Pulvomycin",
        "notes": [
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        "pka": "1:27:13.20;1:38:14.56;1:41:13.84;1:52:12.66;1:57:17.96",
        "pkb": "1:27:-3.66;1:38:-3.04;1:41:-3.31;1:51:-4.47;1:52:-3.68;1:53:-3.87;1:57:-1.50",
        "smiles": "CO[C@@H]1[C@H](O)[C@@H](OC)[C@H](OC(C)C(O)/C=C/C=C/C=C/C(=O)C(C)C(O)C(C)C2C/C=C/C=C/C=C/C(O)C(=O)/C(C)=C/C=C/C(C)=C/C(O)/C(C)=C\\CC(=O)O2)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gardneral",
        "abstract_compound": null,
        "aliases": [
            "Name: Gardneral",
            "KEGG: C12072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N2O2",
        "id": "cpd08859",
        "inchikey": "FYFYFFSSNSDDOY-DINRHSDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Gardneral",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.22;1:20:17.50",
        "pkb": "1:11:5.61;1:22:-7.69;1:23:-5.06",
        "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C(C=O)[C@@H]2Cc1c3[nH]c2cc(OC)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Methoxy-vinorine",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Methoxy-vinorine",
            "KEGG: C12073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H24N2O3",
        "id": "cpd08860",
        "inchikey": "CJRRQMKNRICNIF-NYDYYXIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "11-Methoxy-vinorine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:3.26;1:11:5.80;1:24:-7.12;1:26:-5.63",
        "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C1[C@@H]2C[C@@]2(C3=Nc3cc(OC)ccc32)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NSC72114",
        "abstract_compound": null,
        "aliases": [
            "Name: NSC72114; Tetraphyllicine",
            "KEGG: C12075"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25N2O",
        "id": "cpd08861",
        "inchikey": "VBEQZFNVRMPLSM-DTIPLSSUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "NSC72114",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.27",
        "pkb": "1:7:0.38;1:11:7.59;1:22:-3.12",
        "smiles": "C/C=C1/C[NH+]2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1C3[C@H]5O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyanisatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyanisatin",
            "KEGG: C12076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O7",
        "id": "cpd08862",
        "inchikey": "LHLMFHLJVCWKPV-RHVHFUDDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Deoxyanisatin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.59;1:16:14.77;1:20:13.40",
        "pkb": "1:8:-3.79;1:16:-3.27;1:18:-6.82;1:20:-3.59;1:22:-7.44",
        "smiles": "C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12CC(=O)O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NSC 148945",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,13-Abietadien-18-oic acid; NSC 148945; Palustric acid; palustric acid",
            "KEGG: C12077",
            "MetaCyc: CPD-8717",
            "PlantCyc: CPD-8717"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -15.74,
        "deltagerr": 4.09,
        "formula": "C20H29O2",
        "id": "cpd08863",
        "inchikey": "MLBYBBUZURKHAW-IPNZSQQUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "NSC 148945",
        "notes": [
            "GC"
        ],
        "pka": "1:4:4.59",
        "pkb": "",
        "smiles": "CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroabietate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Dehydroabietic acid; 13-Isopropylpodocarpa-8,11,13-trien-15-oic acid; Abieta-8,11,13-trien-18-oic acid; Dehydroabietate; Dehydroabietic acid; DhA; dehydroabietate; dehydroabietic acid",
            "AraCyc: CPD-8725",
            "KEGG: C12078",
            "MetaCyc: CPD-8725",
            "PlantCyc: CPD-8725"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.56,
        "deltagerr": 3.67,
        "formula": "C20H27O2",
        "id": "cpd08864",
        "inchikey": "NFWKVWVWBFBAOV-IPNZSQQUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Dehydroabietate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.55",
        "pkb": "",
        "smiles": "CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Arbutin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphenyl-alpha-D-glucopyranoside; alpha-Arbutin",
            "KEGG: C12079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.94,
        "deltagerr": 1.16,
        "formula": "C12H16O7",
        "id": "cpd08865",
        "inchikey": "BJRNKVDFDLYUGJ-ZIQFBCGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "alpha-Arbutin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.20;1:11:14.42;1:14:13.20;1:15:15.03;1:19:9.82",
        "pkb": "1:2:-4.30;1:4:-5.35;1:7:-3.95;1:11:-3.68;1:14:-3.65;1:15:-2.98;1:19:-5.90",
        "smiles": "OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resistomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Resistomycin",
            "KEGG: C12080"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H15O6",
        "id": "cpd08866",
        "inchikey": "ABLACSIRCKEUOB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Resistomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:7.58;1:24:6.66;1:26:8.73;1:28:8.11",
        "pkb": "1:22:-8.15;1:23:-6.30;1:24:-6.31;1:25:-7.53;1:26:-6.04;1:28:-6.90",
        "smiles": "Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc([O-])c(c1-4)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasaponin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Soyasaponin II",
            "KEGG: C12081; G01755"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -522.6,
        "deltagerr": 13.52,
        "formula": "C47H75O17",
        "id": "cpd08867",
        "inchikey": "IBZLICPLPYSFNZ-IVWMTKFPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 911.0,
        "name": "Soyasaponin II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.69;1:9:13.03;1:13:14.87;1:14:3.36;1:21:12.61;1:26:12.06;1:29:14.17;1:30:13.47",
        "pkb": "1:9:-3.69;1:13:-3.73;1:21:-3.68;1:26:-3.95;1:29:-3.68;1:30:-3.61",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]45C)[C@@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Fabatriose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta- D-glucuronopyranoside; alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucuronopyranoside; beta-Fabatriose",
            "KEGG: C12082"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -259.24,
        "deltagerr": 0.91,
        "formula": "C18H29O16",
        "id": "cpd08868",
        "inchikey": "NDHWVPLSWYRBNC-HNQAFTETSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "beta-Fabatriose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.84;1:9:13.18;1:13:14.43;1:14:3.03;1:21:12.71;1:27:12.16;1:30:13.83;1:33:11.28",
        "pkb": "1:9:-3.69;1:13:-3.73;1:21:-3.69;1:27:-3.95;1:30:-3.68;1:33:-4.41",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,7E,9E,14Z,17Z)-Eicosapentaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,7E,9E,14Z,17Z) eicosapentaenoate; (5Z,7E,9E,14Z,17Z)-Eicosapentaenoate; (5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid; (5Z,7E,9E,14Z,17Z)-eicosapentaenoate; (5Z,7E,9E,14Z,17Z)-icosapentaenoate",
            "KEGG: C12083",
            "MetaCyc: 5Z7E9E14Z17Z-EICOSAPENTAENOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 319.85,
        "deltagerr": 1.99,
        "formula": "C20H29O2",
        "id": "cpd08869",
        "inchikey": "XGTCGDUVXWLURC-FZNBEQTOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "(5Z,7E,9E,14Z,17Z)-Eicosapentaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.86",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\CCC/C=C/C=C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis-noryangonin",
        "abstract_compound": null,
        "aliases": [
            "Name: BNY; Bis-noryangonin; bis-noryangonin",
            "AraCyc: CPD-6956",
            "CornCyc: CPD-6956",
            "KEGG: C12085",
            "MaizeCyc: CPD-6956",
            "MetaCyc: CPD-6956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.47,
        "deltagerr": 2.03,
        "formula": "C13H10O4",
        "id": "cpd08870",
        "inchikey": "ORVQWHLMVLOZPX-ZZXKWVIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Bis-noryangonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:7.39;1:17:9.48",
        "pkb": "1:9:-6.13;1:11:-7.04;1:17:-5.95",
        "smiles": "O=c1cc(O)cc(/C=C/c2ccc(O)cc2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Coumaroyltriacetic acid lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Coumaroyltriacetic acid lactone; p-coumaroyltriacetate lactone; p-coumaroyltriacetic acid lactone",
            "AraCyc: CPD-6955",
            "CornCyc: CPD-6955",
            "KEGG: C12087",
            "MaizeCyc: CPD-6955",
            "MetaCyc: CPD-6955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.98,
        "deltagerr": 1.86,
        "formula": "C15H12O5",
        "id": "cpd08871",
        "inchikey": "ZUILKEWVWUKSAO-ZZXKWVIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "p-Coumaroyltriacetic acid lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:7.42;1:9:15.40;1:20:9.05",
        "pkb": "1:7:-6.11;1:8:-7.17;1:12:-4.92;1:20:-6.35",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)Cc1cc(O)cc(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroxybenzalacetone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(p-Hydroxyphenyl)-3-buten-2-one; 4-Hydroxycinnamoylmethane; 4-hydroxybenzalacetone; p-Hydroxybenzalacetone; p-hydroxyphenylbut-3ene-2-one",
            "KEGG: C12088",
            "MetaCyc: CPD-8636",
            "PlantCyc: CPD-8636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.15,
        "deltagerr": 0.86,
        "formula": "C10H10O2",
        "id": "cpd08872",
        "inchikey": "OCNIKEFATSKIBE-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "p-Hydroxybenzalacetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.04;1:11:19.69",
        "pkb": "1:7:-6.35;1:12:-4.69",
        "smiles": "CC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAC-Diketide",
        "abstract_compound": null,
        "aliases": [
            "Name: NAC-Diketide",
            "KEGG: C12089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.93,
        "deltagerr": 1.4,
        "formula": "C15H17NO4S",
        "id": "cpd08873",
        "inchikey": "LZTXIEWMBZRCDP-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "NAC-Diketide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.46;1:8:11.07;1:21:9.04",
        "pkb": "1:11:-1.58;1:12:-6.49;1:13:-4.94;1:21:-6.35",
        "smiles": "CC(=O)NCCSC(=O)CC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylstyrylpyron",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylstyrylpyron",
            "KEGG: C12090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.88,
        "deltagerr": 2.13,
        "formula": "C14H12O4",
        "id": "cpd08874",
        "inchikey": "DDJMTYQKHHPPOP-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Methylstyrylpyron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.48;1:18:7.31",
        "pkb": "1:7:-5.95;1:16:-7.10;1:18:-6.16",
        "smiles": "Cc1c(O)cc(/C=C/c2ccc(O)cc2)oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerberoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cerberoside",
            "KEGG: C12091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -529.64,
        "deltagerr": 10.96,
        "formula": "C42H66O18",
        "id": "cpd08875",
        "inchikey": "QWNHCYWCKDKDMK-RCGKHZRRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.0,
        "name": "Cerberoside",
        "notes": [
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        ],
        "pka": "1:12:11.89;1:15:15.04;1:16:13.21;1:18:14.48;1:20:12.38;1:21:13.63;1:52:7.18;1:60:12.83",
        "pkb": "1:12:-3.95;1:15:-3.68;1:16:-3.65;1:18:-3.68;1:20:-3.95;1:21:-3.65;1:60:-3.62",
        "smiles": "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylanthraniloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylanthraniloyl-CoA; N-methylanthraniloyl-CoA",
            "AraCyc: N-METHYLANTHRANILOYL-COA",
            "CornCyc: N-METHYLANTHRANILOYL-COA",
            "KEGG: C12092",
            "MetaCyc: N-METHYLANTHRANILOYL-COA",
            "PlantCyc: N-METHYLANTHRANILOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -350.32,
        "deltagerr": 2.14,
        "formula": "C29H39N8O17P3S",
        "id": "cpd08876",
        "inchikey": "DYCZFHXLKCLDQL-SXQYHYLKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.0,
        "name": "N-Methylanthraniloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.35;1:31:-0.16;1:32:5.94;1:46:2.50",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46;1:55:1.89",
        "smiles": "CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dihydroxy-N-methylacridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dihydroxy-N-methylacridone; 1,3-dihydroxy-N-methylacridone",
            "AraCyc: 13-DIHYDROXY-N-METHYLACRIDONE",
            "CornCyc: 13-DIHYDROXY-N-METHYLACRIDONE",
            "KEGG: C12093",
            "MetaCyc: 13-DIHYDROXY-N-METHYLACRIDONE",
            "PlantCyc: 13-DIHYDROXY-N-METHYLACRIDONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.37,
        "deltagerr": 2.97,
        "formula": "C14H11NO3",
        "id": "cpd08877",
        "inchikey": "GDALETGZDYOOGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "1,3-Dihydroxy-N-methylacridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.66;1:18:8.04",
        "pkb": "1:8:-1.38;1:17:-5.34;1:18:-6.65",
        "smiles": "Cn1c2ccccc2c(=O)c2c(O)cc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-(6-O-p-coumaroyl)glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-(6-O-p-coumaroyl)glucoside; cyanidin 3-O-[6\"-O-(p-coumaroyl)] glucoside; cyanidin 3-O-beta-D-p-coumaroylglucoside",
            "KEGG: C12095",
            "MetaCyc: CPD-16541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O13",
        "id": "cpd08878",
        "inchikey": "QAOBEOXFSUJDJL-SHPGVJHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Cyanidin 3-O-(6-O-p-coumaroyl)glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:9.42;1:32:11.52;1:36:12.29;1:38:8.12;1:39:7.45;1:41:14.74;1:42:13.22;1:43:6.39",
        "pkb": "1:13:-5.95;1:32:-6.34;1:36:-3.95;1:38:-6.39;1:39:-5.87;1:41:-3.68;1:42:-3.65;1:43:-5.97",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Shisonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside; Shisonin; shisonin",
            "AraCyc: CPD-7714",
            "CornCyc: CPD-7714",
            "KEGG: C12096",
            "MetaCyc: CPD-7714",
            "PlantCyc: CPD-7714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36O18",
        "id": "cpd08879",
        "inchikey": "YPXWWSJGANMFFQ-AQAMAIGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 755.0,
        "name": "Shisonin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:11.46;1:20:12.59;1:21:14.21;1:42:9.41;1:46:12.08;1:48:7.98;1:49:6.65;1:51:13.62",
        "pkb": "1:13:-5.95;1:20:-3.95;1:21:-3.68;1:42:-6.34;1:46:-3.95;1:48:-6.39;1:49:-5.92;1:51:-3.68",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ansatrienin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ansatrienin A",
            "KEGG: C12098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.8,
        "deltagerr": 3.22,
        "formula": "C36H48N2O8",
        "id": "cpd08880",
        "inchikey": "WWUVMHRJRCRFSL-UOZMSBJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.0,
        "name": "Ansatrienin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:12.46;1:27:14.32;1:36:13.05",
        "pkb": "1:27:-3.11;1:29:-4.15;1:30:-6.92;1:35:-7.58;1:39:-1.05",
        "smiles": "CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\\CCC2=CC(=O)C=C(NC(=O)C1)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asukamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Asukamycin; asukamycin",
            "KEGG: C12099",
            "MetaCyc: CPD-18764"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.95,
        "deltagerr": 5.02,
        "formula": "C31H33N2O7",
        "id": "cpd08881",
        "inchikey": "SSHVAUUEPNULMP-JHWDTTIQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "Asukamycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.60;1:19:13.28;1:32:14.71;1:39:5.38",
        "pkb": "1:4:-3.74;1:20:-3.30;1:26:-4.62;1:33:-3.92;1:39:-7.00",
        "smiles": "O=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C([O-])CCC2=O)[C@@H]2O[C@@H]2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexaneundecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexaneundecanoic acid; omega-Cyclohexylundecanoic acid",
            "KEGG: C12100"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 245.62,
        "deltagerr": 2.14,
        "formula": "C17H31O2",
        "id": "cpd08882",
        "inchikey": "WFTPSUGFEZHCGU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Cyclohexaneundecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.95",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCCCC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Cyclohexenecarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Cyclohexene-1-carboxylic acid; 1-Cyclohexenecarboxylic acid; Cyclohex-1-enecarboxylic acid",
            "KEGG: C12101"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 18.79,
        "deltagerr": 1.46,
        "formula": "C7H9O2",
        "id": "cpd08883",
        "inchikey": "NMEZJSDUZQOPFE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "1-Cyclohexenecarboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.65",
        "pkb": "",
        "smiles": "O=C([O-])C1=CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FK520",
        "abstract_compound": null,
        "aliases": [
            "Name: Ascomycin; FK520; Immunomycin; ascomycin",
            "KEGG: C12102",
            "MetaCyc: CPD-18261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -253.34,
        "deltagerr": 3.55,
        "formula": "C43H69NO12",
        "id": "cpd08884",
        "inchikey": "ZDQSOHOQTUFQEM-NURRSENYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 791.0,
        "name": "FK520",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:16.50;1:42:14.80;1:53:14.07;1:55:9.96",
        "pkb": "1:9:-4.46;1:21:-3.01;1:42:-2.94;1:52:-3.89;1:53:-3.15;1:55:-5.01",
        "smiles": "CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-Cycloheptylundecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-Cycloheptylundecanoic acid",
            "KEGG: C12103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 268.29,
        "deltagerr": 2.28,
        "formula": "C18H33O2",
        "id": "cpd08885",
        "inchikey": "OMZUUGOYASJZKP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "omega-Cycloheptylundecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.95",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCCCC1CCCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloheptanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloheptanecarboxylic acid; Cycloheptanoic acid",
            "KEGG: C12104"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 56.7,
        "deltagerr": 1.88,
        "formula": "C8H13O2",
        "id": "cpd08886",
        "inchikey": "VZFUCHSFHOYXIS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Cycloheptanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.89",
        "pkb": "",
        "smiles": "O=C([O-])C1CCCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiotropocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiotropocin",
            "KEGG: C12105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H4O3S2",
        "id": "cpd08887",
        "inchikey": "DQGOJKVIMNNGAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Thiotropocin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:7.90",
        "pkb": "1:11:-7.37;1:13:-5.91",
        "smiles": "O=c1osc2c(=S)cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AminoDAHP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dideoxy-4-amino-D-arabino-heptulosonate 7-phosphate; 3,4-dideoxy-4-amino-D-arabino-heptulosonic acid 7-phosphate; 4-amino-3,4-dideoxyheptulosonate 7-phosphate; 4-amino-3,4-dideoxyheptulosonic acid 7-phosphate; AminoDAHP; aminoDAHP",
            "KEGG: C12106",
            "MetaCyc: CPD-10228"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -433.81,
        "deltagerr": 0.67,
        "formula": "C7H12NO9P",
        "id": "cpd08888",
        "inchikey": "ZGCVXINXGQLNFK-PUFIMZNGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "AminoDAHP",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.16;1:9:2.74;1:13:14.60;1:14:13.17;1:16:1.46;1:18:6.67",
        "pkb": "1:11:-9.89;1:12:8.96;1:13:-3.44;1:14:-3.52",
        "smiles": "[NH3+][C@H](CC(=O)C(=O)[O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AHBA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-AHBA; 3-Ahba; 3-Amino-5-hydroxybenzoate; 3-Amino-5-hydroxybenzoic acid; 3-amino-5-hydroxybenzoate; 3-amino-5-hydroxybenzoic acid; AHBA",
            "KEGG: C12107",
            "MetaCyc: CPD-10231"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd08889",
        "inchikey": "QPEJHSFTZVMSJH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "AHBA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.56;1:10:9.84",
        "pkb": "1:10:-6.02;1:11:2.84",
        "smiles": "Nc1cc(O)cc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AminoDHS",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Amino-5-deoxy-3-dehydroshikimate; 5-Deoxy-5-amino-3-dehydroshikimic acid; 5-amino-5-deoxy-3-dehydroshikimate; 5-deoxy-5-amino-3-dehydroshikimate; 5-deoxy-5-amino-3-dehydroshikimic acid; AminoDHS; aminoDHS",
            "KEGG: C12108",
            "MetaCyc: CPD-10230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.35,
        "deltagerr": 1.36,
        "formula": "C7H9NO4",
        "id": "cpd08890",
        "inchikey": "NTKDYXWKDJOXSZ-XINAWCOVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "AminoDHS",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.30;1:7:2.91;1:12:12.82",
        "pkb": "1:10:9.27;1:11:-8.34;1:12:-3.76",
        "smiles": "[NH3+][C@@H]1CC(C(=O)[O-])=CC(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AminoDHQ",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxy-5-amino-3-dehydroquinic acid; 5-deoxy-5-amino-3-dehydroquinate; 5-deoxy-5-amino-3-dehydroquinic acid; AminoDHQ; aminoDHQ",
            "KEGG: C12109",
            "MetaCyc: CPD-10229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.44,
        "deltagerr": 1.67,
        "formula": "C7H11NO5",
        "id": "cpd08891",
        "inchikey": "WEKGHNWYEFXAQP-SYTVJDICSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "AminoDHQ",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.76;1:7:19.41;1:11:13.72;1:12:3.17",
        "pkb": "1:4:-3.75;1:6:8.95;1:8:-8.56;1:11:-4.06",
        "smiles": "[NH3+][C@@H]1C[C@](O)(C(=O)[O-])CC(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gabaculine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-2,3-dihydrobenzoic acid; Gabaculine; gabaculine",
            "EcoCyc: CPD0-1467",
            "KEGG: C12110",
            "MetaCyc: CPD0-1467",
            "PlantCyc: CPD0-1467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.62,
        "deltagerr": 1.14,
        "formula": "C7H9NO2",
        "id": "cpd08892",
        "inchikey": "KFNRJXCQEJIBER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "Gabaculine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:4.17",
        "pkb": "1:10:9.84",
        "smiles": "[NH3+]C1C=CC=C(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manumycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Manumycin; Manumycin A; manumycin A",
            "KEGG: C12111",
            "MetaCyc: CPD-18768"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.33,
        "deltagerr": 4.17,
        "formula": "C31H37N2O7",
        "id": "cpd08893",
        "inchikey": "TWWQHCKLTXDWBD-MVTGTTCWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "Manumycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.58;1:16:13.25;1:29:14.71;1:36:5.38",
        "pkb": "1:4:-3.74;1:17:-2.66;1:23:-4.58;1:30:-3.79;1:36:-7.00",
        "smiles": "CCCC[C@@H](C)/C=C(C)/C=C(\\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C([O-])CCC2=O)[C@@H]2O[C@@H]2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valimon",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside; Validacin; Validamycin; Validamycin A; Valimon; jinggangmycin; validamycin; validamycin A",
            "KEGG: C12112",
            "MetaCyc: VALIDAMYCIN-A"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -100.03,
        "deltagerr": 3.24,
        "formula": "C20H36NO13",
        "id": "cpd08894",
        "inchikey": "JARYYMUOCXVXNK-CSLFJTBJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "Valimon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.21;1:10:12.08;1:11:13.99;1:22:13.07;1:31:14.63;1:32:12.66;1:33:13.47",
        "pkb": "1:9:-3.63;1:10:-3.47;1:11:-3.47;1:12:7.41;1:22:-3.60;1:31:-3.68;1:32:-3.95;1:33:-3.65",
        "smiles": "OCC1=C[C@H]([NH2+][C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valiolone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one; Valiolone; valiolone",
            "KEGG: C12113",
            "MetaCyc: CPD-18781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.93,
        "deltagerr": 1.73,
        "formula": "C7H12O6",
        "id": "cpd08895",
        "inchikey": "JCZFNXYQGNLHDQ-VZFHVOOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Valiolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.32;1:8:14.78;1:9:13.76;1:10:12.07;1:11:12.77;1:13:15.48",
        "pkb": "1:7:-8.05;1:8:-3.69;1:9:-3.72;1:10:-3.96;1:11:-3.76;1:13:-3.12",
        "smiles": "O=C1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-3-nitrosobenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-nitrosobenzamide",
            "KEGG: C12114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N2O3",
        "id": "cpd08896",
        "inchikey": "GUWUNALKOAAXJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4-Hydroxy-3-nitrosobenzamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:6.66;1:11:14.62",
        "pkb": "1:7:-6.35;1:10:0.05;1:12:-0.96",
        "smiles": "NC(=O)c1ccc([O-])c(N=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-AHBA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-AHBA; 3-Amino-4-hydroxybenzoate; 3-Amino-4-hydroxybenzoic acid; 3-amino-4-hydroxybenzoate; 3-amino-4-hydroxybenzoic acid; 5-amino saliciylic acid",
            "KEGG: C12115",
            "MetaCyc: CPD-14873"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd08897",
        "inchikey": "MRBKRZAPGUCWOS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3,4-AHBA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.48;1:10:5.09",
        "pkb": "1:7:-6.13;1:8:3.38",
        "smiles": "Nc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esmeraldic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Esmeraldic acid",
            "KEGG: C12116"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H20N4O5",
        "id": "cpd08898",
        "inchikey": "WTSDJSFJEHPIOD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "Esmeraldic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.58;1:32:14.80;1:36:4.15;1:38:4.75",
        "pkb": "1:5:-3.39;1:22:-0.68;1:23:-4.70;1:32:-2.91",
        "smiles": "CC(O)c1cccc2nc3c(C(=O)[O-])cc4c(c3nc12)C(C)c1cccc2c1N4c1cccc(C(=O)[O-])c1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saphenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Saphenic acid",
            "KEGG: C12117"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.77,
        "deltagerr": 2.93,
        "formula": "C15H11N2O3",
        "id": "cpd08899",
        "inchikey": "OWDPOEGUZYTAJW-MRVPVSSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Saphenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.76;1:20:3.67",
        "pkb": "1:7:-0.99;1:8:-5.06;1:16:-2.93",
        "smiles": "C[C@@H](O)c1cccc2nc3c(C(=O)[O-])cccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saphenic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Saphenic acid methyl ester",
            "KEGG: C12118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.72,
        "deltagerr": 2.15,
        "formula": "C16H14N2O3",
        "id": "cpd08900",
        "inchikey": "CMJFOBNRYRSQGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Saphenic acid methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.71",
        "pkb": "1:7:-4.74;1:8:-0.34;1:16:-2.93;1:19:-8.72",
        "smiles": "COC(=O)c1cccc2nc3c(C(C)O)cccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenazine-1,6-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-phenazinedicarboxylic acid; Phenazine-1,6-dicarboxylate; Phenazine-1,6-dicarboxylic acid; phenazine-1,6-dicarboxylate; phenazine-1,6-dicarboxylic acid",
            "KEGG: C12119",
            "MetaCyc: CPD-12872"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -17.47,
        "deltagerr": 2.08,
        "formula": "C14H6N2O4",
        "id": "cpd08901",
        "inchikey": "MJALVONLCNWZHK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Phenazine-1,6-dicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.35;1:20:3.99",
        "pkb": "1:7:-2.08;1:8:-5.88",
        "smiles": "O=C([O-])c1cccc2nc3c(C(=O)[O-])cccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Acetophenazine-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Acetophenazine-1-carboxylic acid; 6-Acetylphenazine-1-carboxylic acid",
            "KEGG: C12120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 64.16,
        "deltagerr": 2.08,
        "formula": "C15H9N2O3",
        "id": "cpd08902",
        "inchikey": "VRKHKGIAJQUVOY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "6-Acetophenazine-1-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.44;1:20:3.66",
        "pkb": "1:7:-5.47;1:8:-1.68",
        "smiles": "CC(=O)c1cccc2nc3c(C(=O)[O-])cccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxy-5-aminoshikimic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxy-5-aminoshikimic acid",
            "KEGG: C12121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.81,
        "deltagerr": 1.37,
        "formula": "C7H11NO4",
        "id": "cpd08903",
        "inchikey": "GSAKPGCLECHWSP-PBXRRBTRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "5-Deoxy-5-aminoshikimic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.81;1:10:13.35;1:11:14.82",
        "pkb": "1:10:-3.43;1:11:-3.36;1:12:9.45",
        "smiles": "[NH3+][C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteoliflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteoliflavan",
            "KEGG: C12122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.64,
        "deltagerr": 3.14,
        "formula": "C15H14O5",
        "id": "cpd08904",
        "inchikey": "GWCPBEMISACTHQ-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Luteoliflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.05;1:6:9.71;1:19:10.91;1:20:12.67",
        "pkb": "1:5:-5.37;1:6:-5.42;1:12:-4.90;1:19:-6.30;1:20:-6.29",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,4'-Dihydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,4'-Dihydroxyflavone",
            "KEGG: C12123"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.86,
        "deltagerr": 2.4,
        "formula": "C15H9O4",
        "id": "cpd08905",
        "inchikey": "LCAWNFIFMLXZPQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "7,4'-Dihydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:6.50;1:19:8.73",
        "pkb": "1:3:-5.37;1:10:-7.94;1:12:-7.98;1:19:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apiforol",
        "abstract_compound": null,
        "aliases": [
            "Name: Apiforol; apiforol; leucoapigeninidin",
            "AlgaGEM: S_Apiforol_c",
            "AraGEM: S_Apiforol_c",
            "KEGG: C12124",
            "Maize_C4GEM: S_Apiforol_c",
            "MetaCyc: CPD-11940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.88,
        "deltagerr": 2.66,
        "formula": "C15H14O5",
        "id": "cpd08906",
        "inchikey": "RPKUCYSGAXIESU-ABLWVSNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Apiforol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.37;1:12:10.89;1:14:9.68;1:20:9.08",
        "pkb": "1:3:-4.92;1:10:-3.27;1:12:-4.72;1:14:-5.43;1:20:-5.96",
        "smiles": "Oc1ccc([C@@H]2CC(O)c3c(O)cc(O)cc3O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoformononetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Hydroxy-7-methoxyisoflavone; Isoformononetin; isoformononetin",
            "KEGG: C12125",
            "MetaCyc: CPD-3343",
            "PlantCyc: CPD-3343",
            "PoplarCyc: CPD-3343",
            "RiceCyc: CPD-3343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.91,
        "deltagerr": 2.25,
        "formula": "C16H12O4",
        "id": "cpd08907",
        "inchikey": "LNIQZRIHAMVRJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Isoformononetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.96",
        "pkb": "1:10:-5.48;1:17:-6.00;1:18:-8.19;1:19:-4.73",
        "smiles": "COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroceramide; N-Acylsphinganine",
            "AlgaGEM: S_Dihydroceramide_c",
            "AraGEM: S_Dihydroceramide_c",
            "KEGG: C12126",
            "Maize_C4GEM: S_Dihydroceramide_c",
            "iIN800: C12126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H38NO3R",
        "id": "cpd08908",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Dihydroceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.31;1:6:14.40;1:8:15.23",
        "pkb": "1:6:-3.01;1:8:-2.79;1:10:1.86",
        "smiles": "*C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Gallocatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Gallocatechin; (+)-gallocatechin; (+)-gallocatechol; Gallocatechol; gallocatechin; gallocatechol",
            "AraCyc: CPD-10358",
            "BrachyCyc: CPD-10358",
            "KEGG: C12127",
            "MaizeCyc: CPD-10358",
            "MetaCyc: CPD-10358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.38,
        "deltagerr": 3.6,
        "formula": "C15H14O7",
        "id": "cpd08909",
        "inchikey": "XMOCLSLCDHWDHP-SWLSCSKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "(+)-Gallocatechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.94;1:15:10.61;1:18:14.73;1:20:9.51;1:21:8.73;1:22:11.23",
        "pkb": "1:3:-4.92;1:9:-3.29;1:15:-6.01;1:18:-6.61;1:20:-5.43;1:21:-5.38;1:22:-6.01",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epi-Afzelechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Epiafzelechin; (-)-epiafzelechin; 2,3-cis-epiafzelechin; epi-Afzelechin; epiafzelechin",
            "AraCyc: CPD-10413",
            "BrachyCyc: CPD-10413",
            "KEGG: C12128",
            "MaizeCyc: CPD-10413",
            "MetaCyc: CPD-10413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.88,
        "deltagerr": 2.66,
        "formula": "C15H14O5",
        "id": "cpd08910",
        "inchikey": "RSYUFYQTACJFML-UKRRQHHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "epi-Afzelechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.06;1:17:9.15;1:19:9.73;1:20:10.81",
        "pkb": "1:3:-4.92;1:9:-3.28;1:17:-5.96;1:19:-5.43;1:20:-5.38",
        "smiles": "Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anemone purple anthocyanin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Anemone purple anthocyanin 1",
            "KEGG: C12129"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H63O41",
        "id": "cpd08911",
        "inchikey": "KXTNSKPGQDSDFJ-COGXCMLNSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1486.0,
        "name": "Anemone purple anthocyanin 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:8.19;1:43:2.81;1:48:4.43;1:72:9.08;1:95:12.61;1:96:9.69;1:99:3.54;1:104:6.53",
        "pkb": "1:26:-5.22;1:72:-6.30;1:95:-6.28;1:96:-6.30;1:104:-6.03",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)OC(C(=O)[O-])C(O)C(=O)[O-])[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)c(O)c4)c(-c4ccc(O)c(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)c4)[o+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anemone blue anthocyanin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Anemone blue anthocyanin 1",
            "KEGG: C12130"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C57H59O34",
        "id": "cpd08912",
        "inchikey": "DMJFLJSLHRVCBA-YGQRQUBESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1286.0,
        "name": "Anemone blue anthocyanin 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:8.24;1:56:11.60;1:57:9.54;1:80:12.38;1:81:12.94;1:84:3.36;1:89:6.52;1:91:8.98",
        "pkb": "1:25:-5.53;1:56:-6.28;1:57:-6.30;1:80:-6.28;1:81:-6.30;1:89:-6.03;1:91:-6.10",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)c(O)c4)c(-c4cc(O)c(O)c(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)c4)[o+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anemone blue anthocyanin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Anemone blue anthocyanin 2",
            "KEGG: C12131"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H60O37",
        "id": "cpd08913",
        "inchikey": "RXADHNKAOTUHDK-ORUAOTANSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1371.0,
        "name": "Anemone blue anthocyanin 2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:8.26;1:60:12.66;1:83:11.65;1:84:9.69;1:87:3.63;1:92:6.52;1:94:9.09;1:96:3.02",
        "pkb": "1:26:-5.53;1:60:-6.30;1:83:-6.28;1:84:-6.30;1:92:-6.03;1:94:-6.10",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3[o+]c2-c2cc(O)c(O)c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anemone blue anthocyanin 3",
        "abstract_compound": null,
        "aliases": [
            "Name: Anemone blue anthocyanin 3",
            "KEGG: C12132"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H63O42",
        "id": "cpd08914",
        "inchikey": "DNKBHPVEIROVRU-GWHBACHDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1502.0,
        "name": "Anemone blue anthocyanin 3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:8.28;1:43:2.78;1:48:3.45;1:72:11.70;1:96:9.80;1:99:4.42;1:104:6.53;1:106:9.23",
        "pkb": "1:26:-5.53;1:72:-6.30;1:96:-6.30;1:104:-6.03;1:106:-6.10",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)OC(C(=O)[O-])C(O)C(=O)[O-])[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)c(O)c4)c(-c4cc(O)c(O)c(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)c4)[o+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anemone blue anthocyanin 4",
        "abstract_compound": null,
        "aliases": [
            "Name: Anemone blue anthocyanin 4",
            "KEGG: C12133"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H56O36",
        "id": "cpd08915",
        "inchikey": "QSILDJSBWRMWKU-HFDUDUOVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1327.0,
        "name": "Anemone blue anthocyanin 4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:7.57;1:27:9.76;1:37:2.92;1:42:4.38;1:66:13.20;1:90:10.82;1:92:6.49;1:94:9.18",
        "pkb": "1:26:-6.71;1:27:-6.05;1:66:-6.30;1:90:-6.30;1:92:-6.03;1:94:-6.05",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)OC(C(=O)[O-])C(O)C(=O)[O-])[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)c(O)c4)c(-c4cc(O)c(O)c(O)c4)[o+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxygenistein",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4',5,7-Tetrahydroxyisoflavone; 2'-Hydroxygenistein; 2'-hydroxygenistein; 5,7,2',4'-tetrahydroxyisoflavone",
            "AraCyc: CPD-6641",
            "BrachyCyc: CPD-6641",
            "ChlamyCyc: CPD-6641",
            "KEGG: C12134",
            "MetaCyc: CPD-6641"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.82,
        "deltagerr": 2.64,
        "formula": "C15H9O6",
        "id": "cpd08916",
        "inchikey": "GSSOWCUOWLMMRJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "2'-Hydroxygenistein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.54;1:19:9.93;1:20:8.67;1:21:7.99",
        "pkb": "1:5:-5.35;1:8:-8.35;1:13:-7.69;1:19:-5.69;1:20:-5.82;1:21:-6.38",
        "smiles": "O=c1c(-c2ccc(O)cc2O)coc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroferreirin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxybiochanin A; Dehydroferreirin",
            "KEGG: C12135"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.17,
        "deltagerr": 2.66,
        "formula": "C16H11O6",
        "id": "cpd08917",
        "inchikey": "OZEVXMDBOINMTC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Dehydroferreirin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:6.54;1:20:8.72;1:21:8.01",
        "pkb": "1:5:-5.48;1:8:-8.37;1:13:-7.69;1:19:-4.72;1:20:-5.87;1:21:-6.38",
        "smiles": "COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Epigallocatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Epigallocatechin; (-)-epigallocatechin; 2,3-cis-epigallocatechin; Epigallocatechol; epigallocatechin",
            "AraCyc: CPD-10411",
            "BrachyCyc: CPD-10411",
            "KEGG: C12136",
            "MaizeCyc: CPD-10411",
            "MetaCyc: CPD-10411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.38,
        "deltagerr": 3.6,
        "formula": "C15H14O7",
        "id": "cpd08918",
        "inchikey": "XMOCLSLCDHWDHP-IUODEOHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "(-)-Epigallocatechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.94;1:17:14.73;1:19:9.51;1:20:8.73;1:21:10.61;1:22:11.23",
        "pkb": "1:3:-4.92;1:9:-3.29;1:17:-6.61;1:19:-5.43;1:20:-5.38;1:21:-6.01;1:22:-6.01",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(beta-D-glucopyranosyloxy)-55,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride; Pelargonidin 3-O-beta-D-glucoside; Pelargonidin 3-O-glucoside; Pelargonidin 3-glucoside; callistephin; pelargonidin-3-O-beta-D-glucoside",
            "AraCyc: PELARGONIDIN-3-GLUCOSIDE-CMPD",
            "BrachyCyc: PELARGONIDIN-3-GLUCOSIDE-CMPD",
            "CornCyc: PELARGONIDIN-3-GLUCOSIDE-CMPD",
            "KEGG: C12137",
            "MetaCyc: PELARGONIDIN-3-GLUCOSIDE-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20O10",
        "id": "cpd08919",
        "inchikey": "ABVCUBUIXWJYSE-GQUPQBGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Pelargonidin 3-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:12.20;1:24:6.40;1:25:8.45;1:26:7.54;1:29:14.42;1:30:13.20;1:31:15.03",
        "pkb": "1:15:-4.40;1:22:-3.95;1:24:-5.97;1:25:-5.58;1:26:-5.87;1:29:-3.68;1:30:-3.65;1:31:-2.98",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mirtillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-beta-D-glucoside; Delphinidin 3-O-glucoside; Delphinidin 3-glucoside; Mirtillin; delfinidin-3-O-glucoside; delphinidin-3-O-beta-D-glucoside",
            "AraCyc: CPD-7117",
            "BrachyCyc: CPD-7117",
            "CornCyc: CPD-7117",
            "KEGG: C12138",
            "MetaCyc: CPD-7117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20O12",
        "id": "cpd08920",
        "inchikey": "XENHPQQLDPAYIJ-PEVLUNPASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "Mirtillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:12.18;1:24:6.37;1:25:7.88;1:26:7.29;1:29:13.50;1:30:12.95;1:32:10.76;1:33:14.75",
        "pkb": "1:22:-3.95;1:24:-5.97;1:25:-6.71;1:26:-5.87;1:29:-3.68;1:30:-3.65;1:32:-6.05;1:33:-6.05",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petunidin 3-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Petunidin 3-O-glucoside; Petunidin 3-glucoside",
            "KEGG: C12139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H22O12",
        "id": "cpd08921",
        "inchikey": "CCQDWIRWKWIUKK-QKYBYQKWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "Petunidin 3-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.33;1:10:14.42;1:11:13.21;1:12:15.03;1:25:11.65;1:28:8.50;1:33:6.39;1:34:7.54",
        "pkb": "1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:25:-6.10;1:28:-5.52;1:33:-5.97;1:34:-5.87",
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enin",
        "abstract_compound": null,
        "aliases": [
            "Name: Enin; Malvidin 3-O-glucoside; Malvidin-3-glucoside; malvidin 3-O-beta-D-glucoside",
            "KEGG: C12140",
            "MetaCyc: CPD-15196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H24O12",
        "id": "cpd08922",
        "inchikey": "PXUQTDZNOHRWLI-OXUVVOBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "Enin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.20;1:10:14.42;1:11:13.20;1:12:15.03;1:28:8.06;1:34:6.38;1:35:7.42",
        "pkb": "1:3:-4.40;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:28:-5.53;1:34:-5.97;1:35:-5.87",
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peonidin-3-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Peonidin 3-O-glucoside; Peonidin-3-glucoside; peonidin 3-O-glucoside; peonidin 3-glucoside; peonidin-3-O-beta-D-glucoside",
            "KEGG: C12141",
            "MetaCyc: CPD-19094",
            "PlantCyc: CPD-10501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H22O11",
        "id": "cpd08923",
        "inchikey": "ZZWPMFROUHHAKY-OUUKCGNVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Peonidin-3-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.20;1:10:14.42;1:11:13.20;1:12:15.03;1:29:8.48;1:32:6.40;1:33:7.54",
        "pkb": "1:3:-4.40;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:29:-5.20;1:32:-5.97;1:33:-5.87",
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vetispiradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Premnaspirodiene; (-)-Vetispiradiene; (-)-vetispiradiene; (2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene; Vetispiradiene",
            "KEGG: C12142",
            "MetaCyc: CPD-4703",
            "PlantCyc: CPD-4703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 3.5,
        "formula": "C15H24",
        "id": "cpd08924",
        "inchikey": "WEZDOYDDKIHCLM-ILXRZTDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Vetispiradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1CC[C@]2(C1)C(C)=CCC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMAC",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoacridone; AMAC",
            "KEGG: C12143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.53,
        "deltagerr": 2.59,
        "formula": "C13H10N2O",
        "id": "cpd08925",
        "inchikey": "PIGCSKVALLVWKU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "AMAC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.04",
        "pkb": "1:7:-1.63;1:16:4.20",
        "smiles": "Nc1ccc2[nH]c3ccccc3c(=O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "psphings",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-D-Hydroxysphinganine; 4-hydroxysphinganine; D-ribo-4-hydroxysphinganine; Phytosphingosine; phytosphingosine",
            "AraCyc: PHYTOSPINGOSINE",
            "BiGG: psphings",
            "BrachyCyc: PHYTOSPINGOSINE",
            "KEGG: C12144",
            "MetaCyc: PHYTOSPINGOSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 293.05,
        "deltagerr": 1.26,
        "formula": "C18H40NO3",
        "id": "cpd08926",
        "inchikey": "AERBNCYCJBRYDG-KSZLIROESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Phytosphingosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.45;1:7:15.43;1:22:14.82",
        "pkb": "1:3:8.91;1:6:-3.43;1:7:-2.78;1:22:-3.17",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pcer",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide II; N-Acyl-4-hydroxysphinganine; Phytoceramide",
            "AlgaGEM: S_Phytoceramide_c",
            "KEGG: C12145",
            "iIN800: pcer"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO4",
        "id": "cpd08945",
        "inchikey": "KWAOMPWGIIXDPH-QCHGBURNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Hamayne",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.92;1:21:14.05",
        "pkb": "1:8:8.13;1:17:-5.38;1:18:-2.87;1:19:-6.24;1:21:-3.18",
        "smiles": "OC1C[N@@H+]2Cc3cc4c(cc3[C@]13C=C[C@H](O)C[C@H]23)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-Acetylhamayne",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-Acetylhamayne",
            "KEGG: C12165"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO5",
        "id": "cpd08946",
        "inchikey": "NWAYYOQRSAEORM-JDOXTDGDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "3-O-Acetylhamayne",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.13",
        "pkb": "1:8:8.28;1:17:-5.33;1:19:-6.15;1:23:-7.11;1:24:-3.18",
        "smiles": "CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](CC2O)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Acetyllycorine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Acetyllycorine",
            "KEGG: C12166"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO5",
        "id": "cpd08947",
        "inchikey": "BIGUPJIJZYZJMV-VIBAHUMZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "1-O-Acetyllycorine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.76",
        "pkb": "1:5:7.97;1:19:-5.31;1:21:-7.11;1:22:-6.14;1:24:-3.34",
        "smiles": "CC(=O)O[C@@H]1[C@@H](O)C=C2CC[NH+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cherylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Cherylline",
            "KEGG: C12167"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 118.6,
        "deltagerr": 2.82,
        "formula": "C17H20NO3",
        "id": "cpd08948",
        "inchikey": "VXXVFIKKBBVGIR-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Cherylline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.30;1:19:9.69",
        "pkb": "1:8:7.79;1:17:-5.46;1:19:-5.09;1:20:-5.36",
        "smiles": "COc1cc2c(cc1O)C[NH+](C)C[C@H]2c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crinamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Crinamidine",
            "KEGG: C12168"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO5",
        "id": "cpd08949",
        "inchikey": "HHEOZJCKMANJQV-CUQLUGJVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Crinamidine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.06",
        "pkb": "1:6:8.20;1:15:-5.78;1:17:-6.39;1:18:-5.25;1:20:-3.21;1:23:-4.54",
        "smiles": "COc1c2c(cc3c1OCO3)[C@@]13CC[N@@H+](C2)[C@@H]1C[C@@H](O)[C@@H]1O[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Epideacetylbowdensine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Epideacetylbowdensine",
            "KEGG: C12169"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO6",
        "id": "cpd08950",
        "inchikey": "DTTIPGMCFAKXCP-UAFONNFLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "1-Epideacetylbowdensine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.57",
        "pkb": "1:6:8.24;1:15:-5.17;1:17:-6.31;1:18:-5.74;1:22:-3.42;1:26:-7.10",
        "smiles": "COc1c2c(cc3c1OCO3)[C@@]13CC[N@@H+](C2)[C@@H]1CC[C@H](OC(C)=O)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zephyranthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Zephyranthine",
            "KEGG: C12170"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO4",
        "id": "cpd08951",
        "inchikey": "VJILFEGOWCJNIK-YDJYNKLNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Zephyranthine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.65;1:17:15.16",
        "pkb": "1:5:8.91;1:10:-3.32;1:17:-3.16;1:19:-5.35;1:20:-6.22",
        "smiles": "O[C@H]1[C@H]2c3cc4c(cc3C[NH+]3CC[C@H](C[C@H]1O)[C@H]23)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-O-Diacetylzephyranthine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-O-Diacetylzephyranthine",
            "KEGG: C12171"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24NO6",
        "id": "cpd08952",
        "inchikey": "IUKYXZADSGGCJJ-UJXPUUNTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "1,2-O-Diacetylzephyranthine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:9.35;1:19:-5.29;1:20:-6.09;1:24:-6.81;1:27:-7.37",
        "smiles": "CC(=O)O[C@H]1[C@H]2c3cc4c(cc3C[NH+]3CC[C@H](C[C@H]1OC(C)=O)[C@H]23)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxygalanthamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha-Hydroxygalanthamine",
            "KEGG: C12172"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO4",
        "id": "cpd08953",
        "inchikey": "YLFKDWVECRVHGB-ABYLEIOUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "11alpha-Hydroxygalanthamine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.88;1:22:13.97",
        "pkb": "1:3:8.19;1:13:-5.14;1:14:-5.85;1:20:-2.88;1:22:-3.22",
        "smiles": "COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31[C@@H](O)C[NH+](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norgalanthamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Epinorgalanthamine; N-Demethylgalanthamine; N-demethylgalanthamine; Norgalanthamine",
            "KEGG: C12173",
            "MetaCyc: CPD-19431"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd08954",
        "inchikey": "AIXQQSTVOSFSMO-RBOXIYTFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Norgalanthamine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.81",
        "pkb": "1:3:9.27;1:12:-4.94;1:13:-5.65;1:20:-2.88",
        "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH2+]C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemanthidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Haemanthidine; Hemanthidine",
            "KEGG: C12174"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO5",
        "id": "cpd08955",
        "inchikey": "ZSTPNQLNQBRLQF-ITHGSLKDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Hemanthidine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.15;1:23:12.71",
        "pkb": "1:8:7.04;1:11:-3.19;1:18:-5.40;1:19:-4.43;1:20:-6.23;1:23:-3.79",
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4C(O)[N@@H+](CC2O)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proansamycin X",
        "abstract_compound": null,
        "aliases": [
            "Name: Proansamycin X; proansamycin X",
            "KEGG: C12176",
            "MetaCyc: CPD-10241"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -204.53,
        "deltagerr": 3.71,
        "formula": "C35H47NO10",
        "id": "cpd08956",
        "inchikey": "MHOUUNHTVCQAIF-YTWIXNGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.0,
        "name": "Proansamycin X",
        "notes": [
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        ],
        "pka": "1:17:12.82;1:25:8.65;1:26:14.24;1:38:14.91;1:42:15.35;1:43:14.57;1:44:13.83",
        "pkb": "1:20:-3.42;1:25:-5.57;1:26:-3.27;1:38:-3.00;1:42:-3.00;1:43:-2.99;1:44:-2.99",
        "smiles": "C/C1=C/C=C/C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)/C=C(\\C)C(=O)C2=C(O)C(C)C(O)C3=C2C(=O)C=C(NC1=O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proansamitocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Proansamitocin",
            "KEGG: C12177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H33NO6",
        "id": "cpd08957",
        "inchikey": "YGIOUPVSUFMGBC-DTHPZREMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "Proansamitocin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:17.75;1:15:15.07;1:21:13.93;1:28:14.54;1:31:9.15",
        "pkb": "1:15:-2.92;1:17:-4.20;1:28:-3.06;1:31:-6.00",
        "smiles": "CO[C@@H]1/C=C/C=C(\\C)Cc2cc(O)cc(c2)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Epimacronine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Epimacronine",
            "KEGG: C12178"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO5",
        "id": "cpd08958",
        "inchikey": "YEISBJOTHHFANE-NJVUAGGXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "3-Epimacronine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-6.04;1:18:-5.23;1:19:-4.40;1:20:7.55;1:24:-7.63",
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4C(=O)O[C@H]2C[NH+](C)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tazettine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sekisanin; Tazettine",
            "KEGG: C12179"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO5",
        "id": "cpd08959",
        "inchikey": "YLWAQARRNQVEHD-IEGACIPQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Tazettine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:11.09",
        "pkb": "1:12:-6.67;1:16:-5.96;1:18:-5.22;1:19:-4.40;1:20:7.56;1:24:-4.51",
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4CO[C@@]2(O)C[NH+](C)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-8-Demethylmaritidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-8-Demethylmaritidine; (-)-8-demethylmaritidine; (10bR, 4aS)-normaritidine; Normaritidine",
            "KEGG: C12180",
            "MetaCyc: CPD-19446"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd08960",
        "inchikey": "TZTBAJFJEZRQCV-RLCCDNCMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "(-)-8-Demethylmaritidine",
        "notes": [
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        "pka": "1:17:14.85;1:18:9.84",
        "pkb": "1:8:8.45;1:17:-2.87;1:18:-5.11;1:19:-5.41",
        "smiles": "COc1cc2c(cc1O)C[N@H+]1CC[C@@]23C=C[C@@H](O)C[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ismine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ismine",
            "KEGG: C12181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.95,
        "deltagerr": 1.67,
        "formula": "C15H15NO3",
        "id": "cpd08961",
        "inchikey": "GSEKYIWUAPZIEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Ismine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.05",
        "pkb": "1:9:-4.86;1:11:-5.75;1:15:4.16;1:19:-2.78",
        "smiles": "CNc1ccccc1-c1cc2c(cc1CO)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trispheridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Trisphaeridine; Trispheridine",
            "KEGG: C12182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.15,
        "deltagerr": 2.66,
        "formula": "C14H9NO2",
        "id": "cpd08962",
        "inchikey": "RFILRSDHWIIIMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Trispheridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.98;1:11:-5.81;1:15:4.96",
        "smiles": "c1ccc2c(c1)ncc1cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Obliquine",
        "abstract_compound": null,
        "aliases": [
            "Name: Obliquine",
            "KEGG: C12183"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H29N2O5",
        "id": "cpd08963",
        "inchikey": "MNZZTIOCKJEHEP-XVZHEKKHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Obliquine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:18.83;1:32:10.25",
        "pkb": "1:13:-5.35;1:14:-4.23;1:15:-6.19;1:21:7.07;1:32:-5.45;1:33:-3.13",
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[NH+](CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Narcissidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Narcissidine",
            "KEGG: C12184"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO5",
        "id": "cpd08964",
        "inchikey": "OHZXJDOKMFHAFO-PNKHAZJDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Narcissidine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.27;1:22:14.00",
        "pkb": "1:5:7.97;1:17:-5.78;1:19:-3.46;1:20:-5.11;1:22:-3.37;1:23:-4.20",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)[C@H](O)C3=CC[NH+](C2)[C@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nangustine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nangustine",
            "KEGG: C12185"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO4",
        "id": "cpd08965",
        "inchikey": "SZJIAQIHDKIFGC-NOXHYTERSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Nangustine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.03;1:21:13.43",
        "pkb": "1:9:7.78;1:17:-5.38;1:18:-3.20;1:19:-6.24;1:21:-3.44",
        "smiles": "O[C@H]1CC=C2[C@H]3C[N@H+](Cc4cc5c(cc43)OCO5)[C@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pancracine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pancracine",
            "KEGG: C12186"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO4",
        "id": "cpd08966",
        "inchikey": "JKZMYBLUKAMPKM-XUXIUFHCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Pancracine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.63;1:19:15.11",
        "pkb": "1:9:7.77;1:16:-3.32;1:18:-5.37;1:19:-3.20;1:20:-6.23",
        "smiles": "O[C@H]1C=C2[C@H]3C[N@H+](Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudolycorine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,12-Didehydro-9-methoxygalanthan-1alpha,2beta,10-triol; Pseudolycorine",
            "KEGG: C12187"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO4",
        "id": "cpd08967",
        "inchikey": "CKAHWDNDUGDSLE-ARLBYUKCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Pseudolycorine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.48;1:12:14.92;1:19:9.89",
        "pkb": "1:4:7.88;1:7:-3.35;1:12:-3.32;1:19:-5.11;1:20:-5.40",
        "smiles": "COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@@H](O)C=C3CC[NH+](C2)[C@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vasconine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vasconine",
            "KEGG: C12188"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H16NO2",
        "id": "cpd08968",
        "inchikey": "DYLVVAHQPYKZRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Vasconine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-5.33;1:9:-4.61",
        "smiles": "COc1cc2c[n+]3c4c(cccc4c2cc1OC)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ungeremine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ungeremine",
            "KEGG: C12189"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12NO3",
        "id": "cpd08969",
        "inchikey": "DFQOXFIPAAMFAU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Ungeremine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:7.88",
        "pkb": "1:5:-5.70;1:12:-4.75;1:14:-5.61",
        "smiles": "Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-O-Demethylhomolycorine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-O-Demethylhomolycorine",
            "KEGG: C12190"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -42.65,
        "deltagerr": 3.18,
        "formula": "C17H20NO4",
        "id": "cpd08970",
        "inchikey": "VLDOBKJPRUQEEC-FVQBIDKESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "9-O-Demethylhomolycorine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.13",
        "pkb": "1:8:7.96;1:19:-7.15;1:20:-5.15;1:21:-5.28",
        "smiles": "COc1cc2c(cc1O)C(=O)O[C@@H]1CC=C3CC[NH+](C)[C@H]3[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-6beta-Hydroxybuphanisine",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-6beta-Hydroxybuphanisine",
            "KEGG: C12191"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO4",
        "id": "cpd08971",
        "inchikey": "VCFGXYUXSWZFDE-GEMNNEOKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "ent-6beta-Hydroxybuphanisine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.73",
        "pkb": "1:6:7.54;1:9:-5.41;1:11:-6.24;1:20:-4.44;1:22:-3.79",
        "smiles": "CO[C@@H]1C=C[C@]23CC[N@H+]([C@@H](O)c4cc5c(cc42)OCO5)[C@H]3C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-6alpha-Hydroxybuphanisine",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-6alpha-Hydroxybuphanisine",
            "KEGG: C12192"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO4",
        "id": "cpd08972",
        "inchikey": "VCFGXYUXSWZFDE-SQBBPKDDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "ent-6alpha-Hydroxybuphanisine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.73",
        "pkb": "1:6:7.54;1:9:-5.41;1:11:-6.24;1:20:-4.44;1:22:-3.79",
        "smiles": "CO[C@@H]1C=C[C@@]23CC[N@@H+]([C@H]2C1)[C@H](O)c1cc2c(cc13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vittatine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,5alpha,13beta,19alpha)-1,2-Didehydro-crinan-3-ol; Vittatine; vittatine",
            "KEGG: C12193",
            "MetaCyc: CPD-19428"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO3",
        "id": "cpd08973",
        "inchikey": "RPAORVSEYNOMBR-RLCCDNCMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Vittatine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.85",
        "pkb": "1:6:8.64;1:9:-5.39;1:11:-6.25;1:18:-2.87",
        "smiles": "O[C@@H]1C=C[C@]23CC[N@H+](Cc4cc5c(cc42)OCO5)[C@H]3C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Hydroxyvittatine",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Hydroxyvittatine",
            "KEGG: C12194"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO4",
        "id": "cpd08974",
        "inchikey": "KWAOMPWGIIXDPH-UJONCCOVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "11-Hydroxyvittatine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.92;1:21:14.05",
        "pkb": "1:6:8.13;1:9:-5.38;1:11:-6.24;1:18:-2.87;1:21:-3.18",
        "smiles": "OC1C[N@@H+]2Cc3cc4c(cc3[C@]13C=C[C@@H](O)C[C@H]23)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zephyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Zephyramine",
            "KEGG: C12195"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO3",
        "id": "cpd08975",
        "inchikey": "RAWVDDAJSCCYHU-CSJRWYNFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Zephyramine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:9.08;1:15:-5.19;1:16:-5.83;1:19:-4.52",
        "smiles": "COc1cc2c(cc1OC)[C@@]13CC[N@@H+](C2)C1CC[C@@H]1O[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-Bocconarborine A",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-Bocconarborine A; Bocconarborine A",
            "KEGG: C12196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 171.86,
        "deltagerr": 9.03,
        "formula": "C44H36N2O9",
        "id": "cpd08976",
        "inchikey": "MQZDOSAHCDNWQT-JHOUSYSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "(+/-)-Bocconarborine A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.27",
        "pkb": "1:1:1.75;1:22:-5.91;1:25:-5.01;1:26:-6.42;1:45:2.45;1:54:-5.50",
        "smiles": "COc1ccc2c(c1OC)[C@@H](CC(=O)C[C@H]1c3cc4c(cc3-c3ccc5cc6c(cc5c3N1C)OCO6)OCO4)N(C)c1c-2ccc2cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-Bocconarborine B",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-Bocconarborine B",
            "KEGG: C12197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 171.86,
        "deltagerr": 9.03,
        "formula": "C44H36N2O9",
        "id": "cpd08977",
        "inchikey": "MQZDOSAHCDNWQT-LQJZCPKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "(+/-)-Bocconarborine B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.27",
        "pkb": "1:1:1.75;1:22:-5.91;1:25:-5.01;1:26:-6.42;1:45:2.45;1:54:-5.50",
        "smiles": "COc1ccc2c(c1OC)[C@H](CC(=O)C[C@H]1c3cc4c(cc3-c3ccc5cc6c(cc5c3N1C)OCO6)OCO4)N(C)c1c-2ccc2cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine",
            "KEGG: C12198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.4,
        "deltagerr": 4.57,
        "formula": "C22H19NO5",
        "id": "cpd08978",
        "inchikey": "GSEHWAORUDPHTL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:15.91",
        "pkb": "1:8:2.17;1:18:-5.65;1:19:-6.19;1:23:-5.13;1:25:-6.74;1:28:-2.40",
        "smiles": "CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2C1CCO)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-3,4-dihydro-[1,3]-dioxolo-[4,5-j]-phenanthridine; 3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine",
            "KEGG: C12199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.26,
        "deltagerr": 3.43,
        "formula": "C15H13NO3",
        "id": "cpd08979",
        "inchikey": "OIOVDHXEPUXTQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:5.85;1:9:-8.74;1:11:-5.99;1:18:-4.80",
        "smiles": "COC1C=Cc2c(ncc3cc4c(cc23)OCO4)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Acetonyl-5,6-dihydrochelerythrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-6-Acetonyldihydrochelerythrine; 6-Acetonyl-5,6-dihydrochelerythrine",
            "KEGG: C12200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.24,
        "deltagerr": 4.67,
        "formula": "C24H23NO5",
        "id": "cpd08980",
        "inchikey": "VGTQLFWIJIABSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "6-Acetonyl-5,6-dihydrochelerythrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:19.18",
        "pkb": "1:7:1.90;1:9:-6.54;1:14:-5.00;1:24:-5.52;1:25:-6.03;1:30:-8.46",
        "smiles": "COc1ccc2c(c1OC)C(CC(C)=O)N(C)c1c-2ccc2cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Acetonyl-5,6-dihydrosanguinarine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-6-Acetonyldihydrosanguinarine; (+/-)-8-Acetonyldihydrosanguinarine; 6-Acetonyl-5,6-dihydrosanguinarine",
            "KEGG: C12201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.8,
        "deltagerr": 4.56,
        "formula": "C23H19NO5",
        "id": "cpd08981",
        "inchikey": "ONEHMWWDDDSJBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "6-Acetonyl-5,6-dihydrosanguinarine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:19.18",
        "pkb": "1:8:1.85;1:18:-5.64;1:19:-6.18;1:23:-5.13;1:25:-6.73;1:28:-8.46",
        "smiles": "CC(=O)CC1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Platenolide I",
        "abstract_compound": null,
        "aliases": [
            "Name: Platenolide A; Platenolide I",
            "KEGG: C12202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.47,
        "deltagerr": 3.12,
        "formula": "C20H32O6",
        "id": "cpd08982",
        "inchikey": "VWVDRJWACDDRKD-SECFAUQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Platenolide I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.56;1:26:14.26",
        "pkb": "1:7:-4.04;1:11:-3.30;1:16:-4.77;1:18:-7.08;1:26:-3.29",
        "smiles": "CC[C@H]1C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyferuloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyferuloyl-CoA; 5-hydroxy-feruloyl-CoA",
            "AraCyc: 5-HYDROXY-FERULOYL-COA",
            "BrachyCyc: 5-HYDROXY-FERULOYL-COA",
            "ChlamyCyc: 5-HYDROXY-FERULOYL-COA",
            "KEGG: C12203",
            "MetaCyc: 5-HYDROXY-FERULOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -471.48,
        "deltagerr": 2.46,
        "formula": "C31H40N7O20P3S",
        "id": "cpd08983",
        "inchikey": "ILSPFIPSQSFPCN-VYBUCKLUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 956.0,
        "name": "5-Hydroxyferuloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.03;1:10:9.44;1:32:3.27;1:42:0.92;1:43:5.94;1:57:0.82",
        "pkb": "1:9:-5.41;1:10:-6.06;1:51:4.89;1:53:-3.39",
        "smiles": "COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyconiferaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyconiferaldehyde; 5-hydroxy-coniferaldehyde",
            "AraCyc: 5-HYDROXY-CONIFERALDEHYDE",
            "BrachyCyc: 5-HYDROXY-CONIFERALDEHYDE",
            "CornCyc: 5-HYDROXY-CONIFERALDEHYDE",
            "KEGG: C12204",
            "MetaCyc: 5-HYDROXY-CONIFERALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.79,
        "deltagerr": 1.45,
        "formula": "C10H10O4",
        "id": "cpd08984",
        "inchikey": "IEHPLRVWOHZKCS-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "5-Hydroxyconiferaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.75;1:12:9.34",
        "pkb": "1:10:-5.25;1:11:-5.81;1:12:-6.06;1:14:-4.35",
        "smiles": "COc1cc(/C=C/C=O)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyconiferyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyconiferyl alcohol; 5-hydroxy-coniferyl-alcohol",
            "AraCyc: 5-HYDROXY-CONIFERYL-ALCOHOL",
            "AraGEM: S_5_45_Hydroxyconiferyl_32_alcohol_c",
            "CornCyc: 5-HYDROXY-CONIFERYL-ALCOHOL",
            "KEGG: C12205",
            "MetaCyc: 5-HYDROXY-CONIFERYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.42,
        "deltagerr": 1.41,
        "formula": "C10H12O4",
        "id": "cpd08985",
        "inchikey": "NPNAJGCZQBQWQZ-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "5-Hydroxyconiferyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.10;1:12:9.47;1:14:15.62",
        "pkb": "1:10:-4.91;1:11:-5.40;1:12:-6.06;1:14:-2.53",
        "smiles": "COc1cc(/C=C/CO)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caffeyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Caffeyl alcohol",
            "KEGG: C12206",
            "TS_Athaliana: met337_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.51,
        "deltagerr": 1.08,
        "formula": "C9H10O3",
        "id": "cpd08986",
        "inchikey": "ZCKDCRKBURQZPT-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Caffeyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.27;1:8:12.69;1:12:15.62",
        "pkb": "1:7:-6.30;1:8:-6.28;1:12:-2.53",
        "smiles": "OC/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-3-ketoglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-3-dehydro-alpha-D-glucose; UDP-3-keto-D-glucose; UDP-3-keto-alpha-D-glucose; UDP-3-ketoglucose",
            "KEGG: C12210",
            "MetaCyc: CPD-10220"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -553.93,
        "deltagerr": 1.34,
        "formula": "C15H20N2O17P2",
        "id": "cpd08989",
        "inchikey": "VRDZHCNPFRUVRQ-GLJOCCMVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "UDP-3-ketoglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.83;1:10:9.69;1:14:13.99;1:20:3.18;1:24:1.73;1:31:11.47;1:35:12.25;1:36:14.77",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:-4.31;1:35:-4.00;1:36:-2.99",
        "smiles": "O=C1[C@@H](O)C(OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-kanosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-kanosamine; UDP-alpha-D-kanosamine; UDP-kanosamine",
            "KEGG: C12211",
            "MetaCyc: CPD-10223"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -727.3,
        "deltagerr": 3.1,
        "formula": "C15H24N3O16P2",
        "id": "cpd08990",
        "inchikey": "KGGAKOCPPBMRSA-XRVRZVROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "UDP-kanosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.90;1:10:9.75;1:14:13.55;1:20:3.18;1:24:1.73;1:31:12.35;1:35:14.21",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:-3.79;1:34:8.76;1:35:-3.48",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-3-deoxy-D-glucose; 3-amino-3-deoxy-D-glucose; 3-amino-3-deoxyglucose; D-Kanosamine; D-kanosamine; Kanosamine; kanosamine",
            "BrachyCyc: CPD-10224",
            "KEGG: C12212",
            "MetaCyc: CPD-10224"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -183.03,
        "deltagerr": 1.51,
        "formula": "C6H14NO5",
        "id": "cpd08991",
        "inchikey": "BQCCAEOLPYCBAE-RXRWUWDJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Kanosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.37;1:7:13.90;1:11:13.23;1:12:14.77",
        "pkb": "1:1:-4.38;1:3:-4.78;1:7:-3.77;1:10:8.51;1:11:-3.48;1:12:-2.98",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Kanosamine 6-phosphate; D-kanosamine 6-phosphate; D-kanosamine-6-phosphate; Kanosamine 6-phosphate; kanosamine 6-phosphate; kanosamine-6-phosphate",
            "KEGG: C12213",
            "MetaCyc: CPD-10225"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.15,
        "deltagerr": 0.43,
        "formula": "C6H13NO8P",
        "id": "cpd08992",
        "inchikey": "FNLHPZUNSZDBLN-CBPJZXOFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Kanosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:1.23;1:3:6.25;1:6:11.37;1:12:13.96;1:16:13.25",
        "pkb": "1:6:-4.38;1:8:-4.78;1:12:-3.77;1:15:8.81;1:16:-3.48",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])OC(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminofructose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-3-deoxy-D-fructose 6-phosphate; 3-amino-3-deoxyfructose 6-phosphate; Amino-D-fructose 6-phosphate; Aminofructose 6-phosphate; amino-D-fructose 6-phosphate; aminofructose 6-phosphate",
            "BrachyCyc: CPD-10226",
            "KEGG: C12214",
            "MaizeCyc: CPD-10226",
            "MetaCyc: CPD-10226",
            "PoplarCyc: CPD-10226"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.44,
        "deltagerr": 0.43,
        "formula": "C6H13NO8P",
        "id": "cpd08993",
        "inchikey": "KYORZMSTOXVELJ-ARQDHWQXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Aminofructose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.43;1:10:10.70;1:13:14.48;1:14:1.22;1:15:6.25",
        "pkb": "1:2:-6.34;1:7:-3.52;1:10:-4.69;1:11:8.20;1:13:-3.44",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@]1(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iminoerythrose 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-deoxy-1-imino-D-erythrose 4-phosphate; Imino-D-erythrose 4-phosphate; Iminoerythrose 4-phosphate; imino-D-erythrose 4-phosphate; iminoerythrose 4-phosphate",
            "BrachyCyc: CPD-10227",
            "KEGG: C12215",
            "MaizeCyc: CPD-10227",
            "MetaCyc: CPD-10227",
            "PoplarCyc: CPD-10227"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -335.02,
        "deltagerr": 1.42,
        "formula": "C4H9NO6P",
        "id": "cpd08994",
        "inchikey": "PXPUXFCEGUOIKX-IUYQGCFVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Iminoerythrose 4-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.97;1:8:14.42;1:10:1.36;1:12:6.37",
        "pkb": "1:6:8.35;1:7:-3.58;1:8:-3.55",
        "smiles": "[NH2+]=C[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mcbts",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycobactin S; mycobactin S",
            "BiGG: mcbts",
            "KEGG: C12216",
            "MetaCyc: CPD-12071",
            "iGT196: mcbts",
            "iMEO21: mcbts"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -196.05,
        "deltagerr": 3.83,
        "formula": "C44H69N5O10",
        "id": "cpd08995",
        "inchikey": "ZELHSFCGRQNBNU-OEGYWQOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 827.0,
        "name": "Mycobactin S",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.36;1:21:11.88;1:28:13.00;1:43:8.92;1:45:8.16",
        "pkb": "1:11:0.36;1:19:-4.20;1:41:-2.15;1:43:-5.50;1:45:-5.74",
        "smiles": "CCCCCCCCCCCCCCC/C=C/C(=O)N(O)CCCCC(NC(=O)C1CO/C(=C2\\C=CC=CC2=O)N1)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe(CN)3",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(CN)3; Ferric cyanide; Iron cyanide (Fe(CN)3)",
            "KEGG: C12217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3FeN3",
        "id": "cpd08996",
        "inchikey": "PANJMBIFGCKWBY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Fe(CN)3",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#C[Fe](C#N)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe(CN)2",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(CN)2; Iron cyanide (Fe(CN)2)",
            "KEGG: C12218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2FeN2",
        "id": "cpd08997",
        "inchikey": "NAVJNPDLSKEXSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Fe(CN)2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#C[Fe]C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corynebactin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacillibactin; Corynebactin; bacillibactin",
            "KEGG: C12219",
            "MetaCyc: CPD-9984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.85,
        "deltagerr": 4.62,
        "formula": "C39H42N6O18",
        "id": "cpd08998",
        "inchikey": "RCQTVEFBFUNTGM-BDVHUIKKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 882.0,
        "name": "Corynebactin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.83;1:11:12.60;1:19:8.30;1:22:11.82;1:30:11.03;1:33:8.78;1:49:11.46;1:51:12.16",
        "pkb": "1:8:-6.56;1:11:-6.33;1:19:-6.56;1:22:-6.33;1:30:-6.56;1:33:-6.33",
        "smiles": "C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxochelin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochelin A",
            "KEGG: C12220"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.54,
        "deltagerr": 2.6,
        "formula": "C20H24N2O7",
        "id": "cpd08999",
        "inchikey": "WNBVGSNESTZACV-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Myxochelin A",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.01;1:8:11.62;1:10:16.55;1:16:15.97;1:21:15.05;1:28:8.61;1:29:12.22",
        "pkb": "1:7:-6.56;1:8:-6.33;1:21:-2.75;1:22:-1.34;1:28:-6.56;1:29:-6.33",
        "smiles": "O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxochelin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochelin B",
            "KEGG: C12221"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 55.5,
        "deltagerr": 2.25,
        "formula": "C20H26N3O6",
        "id": "cpd09000",
        "inchikey": "QTARRKFUMCSVOF-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Myxochelin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.98;1:8:11.62;1:10:16.56;1:16:15.95;1:28:8.53;1:29:12.22",
        "pkb": "1:7:-6.56;1:8:-6.33;1:21:9.29;1:22:-1.34;1:28:-6.56;1:29:-6.33",
        "smiles": "[NH3+]C[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxysanguinarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxysanguinarine",
            "KEGG: C12222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.95,
        "deltagerr": 4.92,
        "formula": "C20H13NO5",
        "id": "cpd09001",
        "inchikey": "UFHGABBBZRPRJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Hydroxysanguinarine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-4.63;1:19:-5.15;1:23:-6.27;1:25:-5.65;1:26:-3.62",
        "smiles": "Cn1c(=O)c2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid; N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6-ethanoic acid",
            "KEGG: C12223"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 82.44,
        "deltagerr": 5.37,
        "formula": "C24H24NO6",
        "id": "cpd09002",
        "inchikey": "ITTVQFYNAAJGHT-KRWDZBQOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:3.97",
        "pkb": "1:12:1.60;1:19:-5.32;1:20:-5.77;1:24:-6.34;1:26:-4.84",
        "smiles": "COc1cc2ccc3c(c2cc1OC)N(C)[C@@H](CC(=O)[O-])c1c-3ccc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one",
            "KEGG: C12224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.93,
        "deltagerr": 5.44,
        "formula": "C22H21NO5",
        "id": "cpd09003",
        "inchikey": "OTYYIACHHIZJSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-4.48;1:20:-4.96;1:24:-5.39;1:26:-5.97;1:28:-3.57",
        "smiles": "COc1cc2ccc3c4ccc(OC)c(OC)c4c(=O)n(C)c3c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxychelerythrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-13(12H)-one; 6-Oxochelerythrine; Oxychelerythrine",
            "KEGG: C12225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.49,
        "deltagerr": 4.88,
        "formula": "C21H17NO5",
        "id": "cpd09004",
        "inchikey": "IHTXRYTWDARUKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Oxychelerythrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-5.06;1:11:-6.06;1:22:-4.57;1:23:-5.54;1:24:-3.58",
        "smiles": "COc1ccc2c(c1OC)c(=O)n(C)c1c3cc4c(cc3ccc21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norchelerythrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dimethoxy-(1,3)benzodioxolo(5,6-c)phenanthridine; Norchelerythrine",
            "KEGG: C12226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.99,
        "deltagerr": 4.59,
        "formula": "C20H15NO4",
        "id": "cpd09005",
        "inchikey": "JGUNQXPMULKFNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Norchelerythrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-5.63;1:11:-7.24;1:15:4.61;1:22:-5.08;1:23:-6.24",
        "smiles": "COc1ccc2c(cnc3c4cc5c(cc4ccc23)OCO5)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chelerythrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chelerythrine; chelerythrine; helleritrine hydroxide; toddalin",
            "KEGG: C12227",
            "MetaCyc: CPD-16782"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.15,
        "deltagerr": 4.83,
        "formula": "C21H18NO4",
        "id": "cpd09006",
        "inchikey": "LLEJIEBFSOEYIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Chelerythrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-4.87;1:19:-4.39;1:24:-5.30;1:26:-5.81",
        "smiles": "COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanguilutine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanguilutine",
            "KEGG: C12228"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 106.67,
        "deltagerr": 6.15,
        "formula": "C23H24NO5",
        "id": "cpd09007",
        "inchikey": "QXVJDCUNQFSDBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Sanguilutine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:-5.29;1:21:-5.72;1:24:-4.63;1:25:-4.96;1:28:-4.21",
        "smiles": "COc1cc2ccc3c4c(OC)cc(OC)c(OC)c4c[n+](C)c3c2cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chelilutine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chelilutine",
            "KEGG: C12229"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 63.23,
        "deltagerr": 5.35,
        "formula": "C22H20NO5",
        "id": "cpd09008",
        "inchikey": "LZJHNXHYKRKCDZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Chelilutine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-5.04;1:19:-4.70;1:22:-4.26;1:26:-5.87;1:28:-5.40",
        "smiles": "COc1cc(OC)c2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanguirubine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanguirubine",
            "KEGG: C12230"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 63.23,
        "deltagerr": 5.35,
        "formula": "C22H20NO5",
        "id": "cpd09009",
        "inchikey": "FUAPOWMHFINSMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Sanguirubine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.26;1:22:-5.40;1:24:-5.88;1:25:-4.69;1:26:-5.04",
        "smiles": "COc1cc2ccc3c4c(OC)cc5c(c4c[n+](C)c3c2cc1OC)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanguinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanguinine; sanguinine",
            "KEGG: C12232",
            "MetaCyc: CPD-19442"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd09011",
        "inchikey": "OYSGWKOGUVOGFQ-RBOXIYTFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Sanguinine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.87;1:19:14.81",
        "pkb": "1:13:-5.55;1:17:8.51;1:18:-5.11;1:19:-2.88",
        "smiles": "C[NH+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(O)ccc(c23)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycoramine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydrogalanthamine; Lycoramine",
            "KEGG: C12233"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24NO3",
        "id": "cpd09012",
        "inchikey": "GJRMHIXYLGOZSE-JDFRZJQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Lycoramine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.17",
        "pkb": "1:3:8.61;1:13:-5.13;1:14:-5.84;1:20:-2.72",
        "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CC[NH+](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epinorlycoramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Epinorlycoramine",
            "KEGG: C12234"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
        "id": "cpd09013",
        "inchikey": "LBIHNERKYNXGRF-FFSVYQOJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Epinorlycoramine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.17",
        "pkb": "1:12:-2.72;1:17:9.28;1:18:-4.93;1:20:-5.64",
        "smiles": "COc1ccc2c3c1O[C@H]1C[C@H](O)CC[C@@]31CC[NH2+]C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Assoanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Assoanine",
            "KEGG: C12235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H17NO2",
        "id": "cpd09014",
        "inchikey": "JSGDAMUNBMFHFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Assoanine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-5.79;1:9:-5.07;1:20:2.14",
        "smiles": "COc1cc2c(cc1OC)-c1cccc3c1N(CC3)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxoassoanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydropratosine; Oxoassoanine",
            "KEGG: C12236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H15NO3",
        "id": "cpd09015",
        "inchikey": "PENHARRUWVHIOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Oxoassoanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.76;1:9:-5.48;1:21:-3.20",
        "smiles": "COc1cc2c(=O)n3c4c(cccc4c2cc1OC)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Acetylpseudolycorine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-Acetylpseudolycorine",
            "KEGG: C12237"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO5",
        "id": "cpd09016",
        "inchikey": "GLXYETATWBSVGO-WNRNVDISSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "2-O-Acetylpseudolycorine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.84;1:20:13.73",
        "pkb": "1:5:8.12;1:17:-5.39;1:19:-5.11;1:20:-3.36;1:24:-7.03",
        "smiles": "COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@@H](OC(C)=O)C=C3CC[NH+](C2)[C@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Papyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Papyramine",
            "KEGG: C12238"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO4",
        "id": "cpd09017",
        "inchikey": "JFWCEOZJEWNPOW-GQOQCBKBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Papyramine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.75",
        "pkb": "1:2:7.59;1:9:-4.39;1:11:-3.78;1:20:-5.17;1:21:-5.82",
        "smiles": "COc1cc2c(cc1OC)[C@@]13C=C[C@@H](OC)CC1[N@H+](CC3)C2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-O-Demethyl-2alpha-hydroxyhomolycorine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-O-Demethyl-2alpha-hydroxyhomolycorine",
            "KEGG: C12239"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -82.49,
        "deltagerr": 3.15,
        "formula": "C17H20NO5",
        "id": "cpd09018",
        "inchikey": "QOGSPMDZSUNSAJ-ARLBYUKCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "9-O-Demethyl-2alpha-hydroxyhomolycorine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.96;1:21:13.76",
        "pkb": "1:5:-5.18;1:7:-5.21;1:20:7.61;1:21:-3.34;1:23:-7.14",
        "smiles": "COc1cc2c(cc1O)[C@@H]1[C@H](OC2=O)[C@@H](O)C=C2CC[NH+](C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dubiusine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dubiusine",
            "KEGG: C12240"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -192.19,
        "deltagerr": 3.28,
        "formula": "C23H28NO8",
        "id": "cpd09019",
        "inchikey": "FBWQZJWDTGIERI-MIYFKOFASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 445.0,
        "name": "Dubiusine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:15.41",
        "pkb": "1:5:-5.17;1:19:7.88;1:24:-6.70;1:27:-7.21;1:30:-7.73;1:32:-2.62",
        "smiles": "COc1cc2c(cc1OC(=O)CC(C)O)[C@@H]1[C@H](OC2=O)[C@@H](OC(C)=O)C=C2CC[NH+](C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methyllycorenine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Methyllycorenine",
            "KEGG: C12241"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -14.06,
        "deltagerr": 3.43,
        "formula": "C19H26NO4",
        "id": "cpd09020",
        "inchikey": "ABEASKLJNCROIZ-AXUOBQJMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "O-Methyllycorenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:8.26;1:12:-4.81;1:15:-4.22;1:16:-5.77;1:21:-5.25",
        "smiles": "COc1cc2c(cc1OC)[C@H]1[C@H]3C(=CC[C@H]1O[C@@H]2OC)CC[NH+]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chelidonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chelidonine",
            "KEGG: C12242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.81,
        "deltagerr": 6.39,
        "formula": "C20H19NO5",
        "id": "cpd09021",
        "inchikey": "GHKISGDRQRSCII-ZOCIIQOWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Chelidonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:14.64",
        "pkb": "1:8:5.56;1:18:-5.53;1:19:-6.49;1:23:-5.04;1:25:-6.00;1:26:-2.95",
        "smiles": "CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](O)Cc3cc4c(cc3[C@H]21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-gamma-Lycorane",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-gamma-Lycorane",
            "KEGG: C12243"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO2",
        "id": "cpd09022",
        "inchikey": "UPCSAMZZCYKRAB-BKSIRQEFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "(+/-)-gamma-Lycorane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:9.73;1:17:-5.39;1:18:-6.25",
        "smiles": "c1c2c(cc3c1OCO3)C1CCC[C@@H]3CC[NH+](C2)[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Buten-1-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Buten-1-amine",
            "KEGG: C12244"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 110.03,
        "deltagerr": 0.53,
        "formula": "C4H10N",
        "id": "cpd09023",
        "inchikey": "ASVKKRLMJCWVQF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "3-Buten-1-amine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:10.17",
        "smiles": "C=CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate",
            "KEGG: C12245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.37,
        "deltagerr": 1.93,
        "formula": "C8H11N3O3",
        "id": "cpd09024",
        "inchikey": "RYZCYLNZNIEFLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:9.84",
        "pkb": "1:1:-4.82;1:3:-2.74;1:4:-8.77",
        "smiles": "C=CCCNc1nnc(C(=O)OC)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protorifamycin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Protorifamycin I",
            "KEGG: C12246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -212.9,
        "deltagerr": 3.43,
        "formula": "C35H44NO10",
        "id": "cpd09025",
        "inchikey": "DWSNNJANRGBGNU-SMGNAMCTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "Protorifamycin I",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.77;1:25:5.50;1:37:15.16;1:41:14.76;1:42:13.94;1:43:14.39;1:46:15.69",
        "pkb": "1:20:-3.72;1:25:-8.20;1:37:-3.00;1:41:-3.00;1:42:-2.99;1:43:-3.02;1:46:-2.65",
        "smiles": "C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\\C)C(=O)c2c([O-])c(C)cc3c2C(=O)C=C(NC1=O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin W",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin W; rifamycin W",
            "KEGG: C12247",
            "MetaCyc: CPD-10243"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -252.38,
        "deltagerr": 3.55,
        "formula": "C35H44NO11",
        "id": "cpd09026",
        "inchikey": "PHKOJKSYBBXXED-UXXDZBLASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "Rifamycin W",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.78;1:25:5.64;1:26:7.77;1:38:14.76;1:42:15.69;1:43:14.39;1:44:13.94;1:47:15.16",
        "pkb": "1:25:-7.90;1:26:-6.30;1:38:-3.00;1:42:-3.00;1:43:-2.99;1:44:-3.02;1:47:-2.65",
        "smiles": "C/C1=C/C=C/C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(CO)/C=C(\\C)C(=O)c2c([O-])c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline; (S)-5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate; (S)-OHCU; 2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline; 2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline; 4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylate; 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate; 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate; OHCU",
            "AraCyc: CPD-5821",
            "BiGG: 5houdic",
            "BrachyCyc: CPD-5821",
            "KEGG: C12248",
            "MetaCyc: CPD-5821"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -184.24,
        "deltagerr": 1.59,
        "formula": "C5H5N4O5",
        "id": "cpd09027",
        "inchikey": "WHKYNCPIXMNTRQ-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.80;1:6:9.33;1:11:10.61;1:13:2.53",
        "pkb": "1:4:-1.12;1:11:-5.19",
        "smiles": "NC(=O)NC1=NC(=O)N[C@@]1(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferol 3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Astragalin; Kaempferol 3-O-beta-D-glucoside; Kaempferol 3-O-glucoside; astragalin; kaempferol 3-O-beta-D-glucoside; kaempferol-3-O-D-glucoside; kaempferol-3-glucoside",
            "AraCyc: CPD1F-453",
            "BrachyCyc: CPD1F-453",
            "CornCyc: CPD1F-453",
            "KEGG: C12249",
            "MetaCyc: CPD1F-453"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -296.08,
        "deltagerr": 3.29,
        "formula": "C21H19O11",
        "id": "cpd09028",
        "inchikey": "JPUKWEQWGBDDQB-QSOFNFLRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Kaempferol 3-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.42;1:10:12.20;1:11:13.20;1:12:15.03;1:30:7.87;1:31:8.65;1:32:6.37",
        "pkb": "1:2:-4.40;1:9:-3.68;1:10:-3.95;1:11:-3.65;1:12:-2.98;1:30:-6.40;1:31:-6.41;1:32:-7.70",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhydrolycorinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Anhydrolycorinone",
            "KEGG: C12250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H11NO3",
        "id": "cpd09029",
        "inchikey": "UJOHABFHKQHIKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Anhydrolycorinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-3.22;1:13:-5.87;1:15:-4.97",
        "smiles": "O=c1c2cc3c(cc2c2cccc4c2n1CC4)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Iodo-6-methoxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Iodo-6-methoxyphenol",
            "KEGG: C12251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.77,
        "deltagerr": 1.43,
        "formula": "C7H7IO2",
        "id": "cpd09030",
        "inchikey": "WPCCNGLWDCQRSM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "2-Iodo-6-methoxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.91",
        "pkb": "1:1:-5.60;1:8:-4.90",
        "smiles": "COc1cccc(I)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide; 2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide",
            "KEGG: C12252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.98,
        "deltagerr": 2.2,
        "formula": "C17H18BrNO4",
        "id": "cpd09031",
        "inchikey": "CRZBVPSGSPBXEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.59;1:23:8.75",
        "pkb": "1:2:-5.08;1:19:-5.96;1:20:-1.36;1:23:-5.45",
        "smiles": "COc1cc(Br)c(C(=O)N(C)CCc2ccc(O)cc2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norsanguinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Norsanguinine",
            "KEGG: C12253"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18NO3",
        "id": "cpd09032",
        "inchikey": "UAJBMQOTHJIJOI-WBIUFABUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Norsanguinine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.98;1:19:14.81",
        "pkb": "1:13:-5.31;1:17:9.08;1:18:-5.11;1:19:-2.88",
        "smiles": "Oc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH2+]C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Plicamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Plicamine",
            "KEGG: C12254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H26N2O6",
        "id": "cpd09033",
        "inchikey": "SWPVBBHHDCMHLN-IRJLPVGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "(+)-Plicamine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.58;1:27:9.50",
        "pkb": "1:16:-5.87;1:18:-5.03;1:27:-5.96;1:28:-1.30;1:29:-4.21;1:33:-3.51",
        "smiles": "CO[C@H]1C=C[C@@]23c4cc5c(cc4C(=O)N(CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Deoxypancratistatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Deoxypancratistatin",
            "KEGG: C12255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -214.29,
        "deltagerr": 3.64,
        "formula": "C14H15NO7",
        "id": "cpd09034",
        "inchikey": "GVGWJJOWWDRYOF-DZDPUUJWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "7-Deoxypancratistatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.68;1:10:14.22;1:15:13.53;1:16:15.39;1:20:14.73",
        "pkb": "1:10:-3.38;1:15:-3.46;1:16:-3.62;1:18:-0.91;1:19:-5.90;1:20:-3.63;1:21:-5.00",
        "smiles": "O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c2cc3c(cc21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-2,7-Dideoxypancratistatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-2,7-Dideoxypancratistatin",
            "KEGG: C12256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -174.45,
        "deltagerr": 3.61,
        "formula": "C14H15NO6",
        "id": "cpd09035",
        "inchikey": "DAJUDMPFTLBNMJ-SVUNVAICSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "(+)-2,7-Dideoxypancratistatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.23;1:10:14.78;1:15:13.38;1:19:15.37",
        "pkb": "1:10:-2.95;1:15:-3.42;1:17:-0.91;1:18:-5.90;1:19:-3.20;1:20:-5.00",
        "smiles": "O=C1N[C@H]2[C@H](O)[C@H](O)C[C@H](O)[C@@H]2c2cc3c(cc21)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-Homochelidonine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-Homochelidonine; Homochelidonine",
            "KEGG: C12257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.13,
        "deltagerr": 4.63,
        "formula": "C21H23NO5",
        "id": "cpd09036",
        "inchikey": "MADYLZJCRKUBIK-RYGJVYDSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "(+/-)-Homochelidonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.65",
        "pkb": "1:8:5.61;1:18:-5.39;1:19:-5.82;1:23:-2.95;1:24:-6.32;1:26:-4.92",
        "smiles": "COc1ccc2c(c1OC)CN(C)[C@@H]1c3cc4c(cc3C[C@H](O)[C@H]21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arnottin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Arnottin II",
            "KEGG: C12258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -145.47,
        "deltagerr": 5.35,
        "formula": "C20H14O7",
        "id": "cpd09037",
        "inchikey": "JEHSMJTYFMMHKE-HXUWFJFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Arnottin II",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-5.80;1:15:-5.30;1:22:-7.12;1:23:-8.37;1:24:-4.87;1:25:-4.39",
        "smiles": "COc1ccc2c(c1OC)C(=O)O[C@]21C=Cc2cc3c(cc2C1=O)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Sceletium A4",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Sceletium A4",
            "KEGG: C12259"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 72.82,
        "deltagerr": 4.17,
        "formula": "C20H25N2O2",
        "id": "cpd09038",
        "inchikey": "VDUITLSRHOBYKB-PMACEKPBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "(+)-Sceletium A4",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:8.46;1:15:-5.64;1:16:-4.91;1:21:3.44",
        "smiles": "COc1ccc([C@@]23CCc4ncccc4[C@@H]2[NH+](C)CC3)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tortuosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Tortuosamine; Tortuosamine",
            "KEGG: C12260"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 257.28,
        "deltagerr": 2.6,
        "formula": "C20H27N2O2",
        "id": "cpd09039",
        "inchikey": "QFRVOGLOHJOHAY-HXUWFJFHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Tortuosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-5.35;1:12:-4.62;1:17:5.95;1:23:10.25",
        "smiles": "C[NH2+]CC[C@]1(c2ccc(OC)c(OC)c2)CCc2ncccc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4-Trioxycyclopentanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4-Trioxycyclopentanone",
            "KEGG: C12261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26O4Si",
        "id": "cpd09040",
        "inchikey": "KXGMFTLLBZTKAO-UTUOFQBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "2,3,4-Trioxycyclopentanone",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.20",
        "pkb": "1:4:-8.18;1:5:-3.74;1:15:-5.08;1:17:-4.33",
        "smiles": "CC1(C)O[C@@H]2C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Disubstituted cyclohexenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Disubstituted cyclohexenone",
            "KEGG: C12262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.52,
        "deltagerr": 2.11,
        "formula": "C19H25NO5",
        "id": "cpd09041",
        "inchikey": "CKDCKFZTWLVMGR-LJQANCHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "4,4-Disubstituted cyclohexenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-5.01;1:12:-4.47;1:17:-5.52",
        "smiles": "COC(=O)N(C)CC[C@@]1(c2ccc(OC)c(OC)c2)C=CC(=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene",
            "KEGG: C12263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.42,
        "deltagerr": 1.94,
        "formula": "C13H16O3",
        "id": "cpd09042",
        "inchikey": "LLOQMOYWWWKULV-VQHVLOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.37;1:10:-4.88;1:11:-5.43",
        "smiles": "C=CCO/C=C/c1ccc(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid",
            "KEGG: C12264"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.54,
        "deltagerr": 1.27,
        "formula": "C11H9O5",
        "id": "cpd09043",
        "inchikey": "VMSMVFCULXKAAA-NSCUHMNNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.74",
        "pkb": "1:4:-5.68;1:6:-4.99;1:14:-4.44",
        "smiles": "CO/C=C/c1cc2c(cc1C(=O)[O-])OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lichenysin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Lichenysin D",
            "KEGG: C12265"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H70N8O12R",
        "id": "cpd09044",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 879.0,
        "name": "Lichenysin D",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.41;1:15:11.92;1:21:11.59;1:33:12.21;1:36:12.91;1:40:12.53;1:43:11.15;1:55:4.05",
        "pkb": "",
        "smiles": "*C1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)CC)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iturin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Iturin A",
            "KEGG: C12266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H51N12O14R",
        "id": "cpd09045",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "Iturin A",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.05;1:13:14.68;1:16:12.82;1:20:11.38;1:30:12.38;1:35:11.72;1:37:10.94;1:55:9.49",
        "pkb": "1:55:-5.96",
        "smiles": "*C1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacillomycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacillomycin D",
            "KEGG: C12267"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H50N10O15R",
        "id": "cpd09046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.0,
        "name": "Bacillomycin D",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.04;1:7:12.98;1:11:11.69;1:24:12.49;1:36:9.48;1:45:11.34;1:50:10.88;1:62:3.98",
        "pkb": "1:36:-5.96",
        "smiles": "*C1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Syringomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Syringomycin",
            "KEGG: C12268"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H68ClN14O17R",
        "id": "cpd09047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1112.0,
        "name": "Syringomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:11.84;1:8:11.34;1:60:10.88;1:68:-1.01",
        "pkb": "1:21:9.81;1:30:9.23;1:36:3.18;1:39:12.35",
        "smiles": "*C(O)CC(=O)N[C@H]1COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)[O-])NC(=O)/C(=C/C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](CO)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NMDA",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-D-aspartate; N-Methyl-D-aspartic acid; N-methyl-D-aspartate; N-methyl-D-aspartic acid; NMDA",
            "KEGG: C12269",
            "MetaCyc: CPD-10705"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.07,
        "deltagerr": 1.04,
        "formula": "C5H8NO4",
        "id": "cpd09048",
        "inchikey": "HOKKHZGPKSLGJE-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "NMDA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.46;1:8:5.00",
        "pkb": "1:4:10.94",
        "smiles": "C[NH2+][C@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAAG",
        "abstract_compound": null,
        "aliases": [
            "Name: Isospaglumic acid; N-Acetyl-L-aspartyl-L-glutamate; N-Acetyl-aspartyl-glutamate; N-Acetylaspartylglutamate; N-acetyl-L-aspartyl-L-glutamate; N-acetyl-alpha-L-aspartyl-L-glutamate; NAAG",
            "KEGG: C12270",
            "MetaCyc: CPD-13266",
            "PoplarCyc: CPD-13266",
            "SoyCyc: CPD-13266"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -176.9,
        "deltagerr": 0.91,
        "formula": "C11H13N2O8",
        "id": "cpd09049",
        "inchikey": "OPVPGKGADVGKTG-BQBZGAKWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "NAAG",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.34;1:6:13.98;1:9:12.37;1:15:3.13;1:20:3.72",
        "pkb": "1:12:-1.96",
        "smiles": "CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arachidonoyl dopamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Arachidonoyl dopamine; N-Arachidonyl dopamine",
            "KEGG: C12271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 402.52,
        "deltagerr": 2.38,
        "formula": "C28H41NO3",
        "id": "cpd09050",
        "inchikey": "MVVPIAAVGAWJNQ-DOFZRALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 439.0,
        "name": "Arachidonoyl dopamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.74;1:8:9.29;1:22:16.26",
        "pkb": "1:7:-6.29;1:8:-6.30;1:30:-1.27",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Oleoyl dopamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Oleoyl dopamine",
            "KEGG: C12272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 363.15,
        "deltagerr": 1.96,
        "formula": "C26H43NO3",
        "id": "cpd09051",
        "inchikey": "QQBPLXNESPTPNU-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "N-Oleoyl dopamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.74;1:8:9.29;1:20:16.35",
        "pkb": "1:7:-6.29;1:8:-6.30;1:28:-1.27",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium hydroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium hydroxide",
            "KEGG: C12277"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H4CaO2",
        "id": "cpd09053",
        "inchikey": "AXCZMVOFGPJBDE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Calcium hydroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70;3:1:15.70",
        "pkb": "2:1:-1.80;3:1:-1.80",
        "smiles": "O.O.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Copper gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper gluconate",
            "KEGG: C12278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C12H22CuO14",
        "id": "cpd09054",
        "inchikey": "OCUCCJIRFHNWBP-IYEMJOQQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Copper gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:9:15.87;1:10:12.59;1:11:14.22;1:12:13.36;2:1:3.39;2:8:15.09;2:9:14.22;2:10:12.59;2:11:15.87;2:12:13.36;3:1:3.09",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.65;1:11:-3.72;1:12:-4.25;2:8:-2.97;2:9:-3.72;2:10:-3.65;2:11:-3.52;2:12:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Cu+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl acetyl ricinoleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl acetyl ricinoleate",
            "KEGG: C12280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 265.41,
        "deltagerr": 1.65,
        "formula": "C21H38O4",
        "id": "cpd09056",
        "inchikey": "CMOYPQWMTBSLJK-KAMYIIQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Methyl acetyl ricinoleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-7.31;1:23:-6.71",
        "smiles": "CCCCCCC(C/C=C\\CCCCCCCC(=O)OC)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saccharin sodium anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Saccharin sodium anhydrous",
            "KEGG: C12284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NNaO3S",
        "id": "cpd09057",
        "inchikey": "WINXNKPZLFISPD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Saccharin sodium anhydrous",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:2.84;2:1:3.09",
        "pkb": "",
        "smiles": "O=C1[N-]S(=O)(=O)c2ccccc21.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sucralose",
        "abstract_compound": null,
        "aliases": [
            "Name: Sucralose; sucralose",
            "BrachyCyc: CPD-5582",
            "KEGG: C12285",
            "MetaCyc: CPD-5582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.68,
        "deltagerr": 1.1,
        "formula": "C12H19Cl3O8",
        "id": "cpd09058",
        "inchikey": "BAQAVOSOZGMPRM-QBMZZYIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Sucralose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.50;1:14:13.57;1:18:14.09;1:20:11.91;1:23:14.76",
        "pkb": "1:5:-4.59;1:10:-3.97;1:12:-5.34;1:13:-3.94;1:14:-3.70;1:18:-3.67;1:20:-4.02;1:23:-2.97",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Ionone",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Ionone",
            "KEGG: C12286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 204.45,
        "deltagerr": 1.88,
        "formula": "C13H20O",
        "id": "cpd09059",
        "inchikey": "UZFLPKAIBPNNCA-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "alpha-Ionone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:19.83",
        "pkb": "1:11:-4.90",
        "smiles": "CC(=O)/C=C/C1C(C)=CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Ionone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one; 9-apo-beta-caroten-9-one; beta-Ionone; beta-ionone; trans-beta-Ionone",
            "AraCyc: CPD-7204",
            "ChlamyCyc: CPD-7204",
            "CornCyc: CPD-7204",
            "KEGG: C12287",
            "MetaCyc: CPD-7204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 198.31,
        "deltagerr": 1.95,
        "formula": "C13H20O",
        "id": "cpd09060",
        "inchikey": "PSQYTAPXSHCGMF-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "beta-Ionone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:19.71",
        "pkb": "1:11:-4.69",
        "smiles": "CC(=O)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Amylcinnamaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Amylcinnamaldehyde; alpha-Pentylcinnamaldehyde",
            "KEGG: C12288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 205.96,
        "deltagerr": 1.03,
        "formula": "C14H18O",
        "id": "cpd09061",
        "inchikey": "HMKKIXGYKWDQSV-KAMYIIQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "alpha-Amylcinnamaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.49",
        "smiles": "CCCCC/C(C=O)=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoamyl isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoamyl isovalerate",
            "KEGG: C12289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.85,
        "deltagerr": 0.82,
        "formula": "C10H20O2",
        "id": "cpd09062",
        "inchikey": "XINCECQTMHSORG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Isoamyl isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.04",
        "smiles": "CC(C)CCOC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl isovalerate",
            "KEGG: C12290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.84,
        "deltagerr": 0.61,
        "formula": "C7H14O2",
        "id": "cpd09063",
        "inchikey": "PPXUHEORWJQRHJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Ethyl isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.03",
        "smiles": "CCOC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl caprylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl caprylate; Ethyl octanoate",
            "KEGG: C12292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.79,
        "deltagerr": 0.77,
        "formula": "C10H20O2",
        "id": "cpd09064",
        "inchikey": "YYZUSRORWSJGET-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Ethyl caprylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.03",
        "smiles": "CCCCCCCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoamyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoamyl formate",
            "KEGG: C12293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.58,
        "deltagerr": 0.54,
        "formula": "C6H12O2",
        "id": "cpd09065",
        "inchikey": "XKYICAQFSCFURC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Isoamyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-6.82",
        "smiles": "CC(C)CCOC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: Geranyl formate",
            "KEGG: C12294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.69,
        "deltagerr": 1.11,
        "formula": "C11H18O2",
        "id": "cpd09066",
        "inchikey": "FQMZVFJYMPNUCT-YRNVUSSQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Geranyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-6.83",
        "smiles": "CC(C)=CCC/C(C)=C/COC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citronellyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: Citronellyl formate",
            "KEGG: C12295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.49,
        "deltagerr": 0.81,
        "formula": "C11H20O2",
        "id": "cpd09067",
        "inchikey": "DZNVIZQPWLDQHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Citronellyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-6.82",
        "smiles": "CC(C)=CCCC(C)CCOC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iamac",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-1-butanol acetate; 3-methyl-1-butyl acetate; 3-methylbutyl acetate; Isoamyl acetate; isoamyl acetate",
            "BiGG: iamac",
            "KEGG: C12296",
            "MetaCyc: CPD-19626",
            "iMM904: iamac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.84,
        "deltagerr": 0.61,
        "formula": "C7H14O2",
        "id": "cpd09068",
        "inchikey": "MLFHJEHSLIIPHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Isoamyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.99",
        "smiles": "CC(=O)OCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclohexyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexyl acetate",
            "KEGG: C12297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.78,
        "deltagerr": 1.8,
        "formula": "C8H14O2",
        "id": "cpd09069",
        "inchikey": "YYLLIJHXUHJATK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Cyclohexyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.00",
        "smiles": "CC(=O)OC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citronellyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-Dimethyl-6-octen-1-yl acetate; Citronellyl acetate",
            "KEGG: C12298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.17,
        "deltagerr": 1.03,
        "formula": "C12H22O2",
        "id": "cpd09070",
        "inchikey": "JOZKFWLRHCDGJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Citronellyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-6.99",
        "smiles": "CC(=O)OCCC(C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-phenyl-2-propen-1-yl acetate; (2E)-3-phenyl-2-propenyl acetate; (2E)-3-phenylprop-2-en-1-yl acetate; 3-Phenyl-2-propenyl acetate; Cinnamyl acetate; cinnamyl acetate",
            "KEGG: C12299",
            "MetaCyc: CPD-15316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.06,
        "deltagerr": 0.9,
        "formula": "C11H12O2",
        "id": "cpd09071",
        "inchikey": "WJSDHUCWMSHDCR-VMPITWQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Cinnamyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.00",
        "smiles": "CC(=O)OC/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Terpinyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Terpinyl acetate; p-Menth-1-en-8-yl acetate",
            "KEGG: C12300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.49,
        "deltagerr": 1.89,
        "formula": "C12H20O2",
        "id": "cpd09072",
        "inchikey": "IGODOXYLBBXFDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "alpha-Terpinyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.01",
        "smiles": "CC(=O)OC(C)(C)C1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Terpinyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, 1-acetate; beta-Terpinyl acetate",
            "KEGG: C12301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.11,
        "deltagerr": 2.01,
        "formula": "C12H20O2",
        "id": "cpd09073",
        "inchikey": "URVNHQCLMBMWIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "beta-Terpinyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.01",
        "smiles": "C=C(C)C1CCC(C)(OC(C)=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Terpinyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexanol, 1-methyl-4-(1-methylethylidene)-, 1-acetate; gamma-Terpinyl acetate; p-Menth-4-en-1-yl acetate",
            "KEGG: C12302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.31,
        "deltagerr": 1.89,
        "formula": "C12H20O2",
        "id": "cpd09074",
        "inchikey": "ZKKBZSOYCMSYRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "gamma-Terpinyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.01",
        "smiles": "CC(=O)OC1(C)CCC(=C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pheac",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylethyl acetate; 2-phenylethyl acetate; 2-phenylethyl ester; Phenethyl acetate; beta-phenylethyl acetate; phenylethyl acetate",
            "AraCyc: CPD-14529",
            "BiGG: pheac",
            "CornCyc: CPD-14529",
            "KEGG: C12303",
            "MetaCyc: CPD-14529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.89,
        "deltagerr": 0.76,
        "formula": "C10H12O2",
        "id": "cpd09075",
        "inchikey": "MDHYEMXUFSJLGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Phenethyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.99",
        "smiles": "CC(=O)OCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Butyl acetate; butyl acetate; n-Butyl acetate",
            "AraCyc: CPD-13346",
            "CornCyc: CPD-13346",
            "KEGG: C12304",
            "MetaCyc: CPD-13346",
            "PlantCyc: CPD-13346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.15,
        "deltagerr": 0.53,
        "formula": "C6H12O2",
        "id": "cpd09076",
        "inchikey": "DKPFZGUDAPQIHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Butyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-6.99",
        "smiles": "CCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl salicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-methylsalicylate; MeSA; Methyl 2-hydroxybenzoate; Methyl salicylate; methyl salicylate; methylsalicylate; salicylate methyl ester",
            "AraCyc: CPD-6442",
            "BrachyCyc: CPD-6442",
            "CornCyc: CPD-6442",
            "KEGG: C12305",
            "MetaCyc: CPD-6442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.67,
        "deltagerr": 0.78,
        "formula": "C8H8O3",
        "id": "cpd09077",
        "inchikey": "OSWPMRLSEDHDFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Methyl salicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.72",
        "pkb": "1:9:-6.98;1:10:-4.29",
        "smiles": "COC(=O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allyl cyclohexylpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Propenyl 3-cyclohexylpropanoate; Allyl cyclohexylpropionate",
            "KEGG: C12306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.03,
        "deltagerr": 1.97,
        "formula": "C12H20O2",
        "id": "cpd09078",
        "inchikey": "TWXUTZNBHUWMKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Allyl cyclohexylpropionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.04",
        "smiles": "C=CCOC(=O)CCC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dcal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Decanal; 1-decanal; Capric aldehyde; Decanal; capraldehyde; decanal; n-decanal; n-decyl aldehyde",
            "BiGG: dcal",
            "KEGG: C12307",
            "MetaCyc: CPD-8490",
            "iYO844: dcal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.68,
        "deltagerr": 0.78,
        "formula": "C10H20O",
        "id": "cpd09079",
        "inchikey": "KSMVZQYAVGTKIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Decanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.93",
        "pkb": "1:1:-6.94",
        "smiles": "CCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin 44",
        "abstract_compound": null,
        "aliases": [
            "Name: GA44; GA44 (closed lactone form); GA44 free alcohol form; GA44 open lactone form; Gibberellin 44; Gibberellin A44; gibberellin A44; gibberellin A44 (closed lactone form); gibberellin A44 free alcohol form",
            "AraCyc: CPD-638",
            "BrachyCyc: CPD-638",
            "CornCyc: CPD-638",
            "KEGG: C12308",
            "MetaCyc: CPD-638"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25O5",
        "id": "cpd09080",
        "inchikey": "KSBJAONOPKRVRR-LTTRRGSQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Gibberellin 44",
        "notes": [
            "GC"
        ],
        "pka": "1:16:4.34;1:18:19.33",
        "pkb": "1:18:-0.90;1:24:-7.11",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esmeraldin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Esmeraldin A",
            "KEGG: C12309"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H19N4O5R",
        "id": "cpd09081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "Esmeraldin A",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.58;1:36:4.15;1:39:4.75",
        "pkb": "1:5:-3.35;1:22:-0.67;1:23:-4.25;1:32:-5.03",
        "smiles": "*OC(C)c1cccc2nc3c(C(=O)[O-])cc4c(c3nc12)C(C)c1cccc2c1N4c1cccc(C(=O)[O-])c1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esmeraldin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Esmeraldin B",
            "KEGG: C12310"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H26N4O7",
        "id": "cpd09082",
        "inchikey": "UFEIYIBAKOKKBK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "Esmeraldin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.58;1:36:4.15;1:39:4.75;1:48:9.85",
        "pkb": "1:5:-3.39;1:22:-0.69;1:23:-4.71;1:42:-7.18;1:48:-4.29",
        "smiles": "Cc1cccc(O)c1C(=O)OC(C)c1cccc2nc3c(C(=O)[O-])cc4c(c3nc12)C(C)c1cccc2c1N4c1cccc(C(=O)[O-])c1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saphenamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Saphenamycin",
            "KEGG: C12311"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 85.82,
        "deltagerr": 2.44,
        "formula": "C23H17N2O5",
        "id": "cpd09083",
        "inchikey": "AXHGAUSFRHOIGV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "Saphenamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:3.67;1:29:9.85",
        "pkb": "1:7:-1.00;1:8:-5.07;1:23:-7.18;1:29:-4.29",
        "smiles": "Cc1cccc(O)c1C(=O)OC(C)c1cccc2nc3c(C(=O)[O-])cccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indolin-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxoindole; Indolin-2-one; indolin-2(1H)-one; indolin-2-one",
            "CornCyc: CPD-6361",
            "KEGG: C12312",
            "MetaCyc: CPD-6361",
            "PlantCyc: CPD-6361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.04,
        "deltagerr": 1.5,
        "formula": "C8H7NO",
        "id": "cpd09084",
        "inchikey": "JYGFTBXVXVMTGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Indolin-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.36;1:5:12.26",
        "pkb": "1:10:-5.49",
        "smiles": "O=C1Cc2ccccc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Cyclohexane-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Cyclohexanediol; cis-Cyclohexane-1,2-diol",
            "KEGG: C12313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.1,
        "deltagerr": 1.61,
        "formula": "C6H12O2",
        "id": "cpd09085",
        "inchikey": "PFURGBBHAOXLIO-OLQVQODUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "cis-Cyclohexane-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.91;1:8:15.35",
        "pkb": "1:7:-3.14;1:8:-3.14",
        "smiles": "O[C@H]1CCCC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Oxa-2-oxo-3-hydroxycycloheptane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Oxa-2-oxo-3-hydroxycycloheptane",
            "AlgaGEM: S_1_45_Oxa_45_2_45_oxo_45_3_45_hydroxycycloheptane_c",
            "KEGG: C12314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.22,
        "deltagerr": 1.13,
        "formula": "C6H10O3",
        "id": "cpd09086",
        "inchikey": "HUFRMAUWIZDZIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "1-Oxa-2-oxo-3-hydroxycycloheptane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.71",
        "pkb": "1:8:-7.39;1:9:-3.80",
        "smiles": "O=C1OCCCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Dihydroquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-dihydroquercetin; (+)-epitaxifolin; (+)-taxifolin; cis dihydroquercetin; cis-Dihydroquercetin; cis-dihydroquercetin; taxifolin",
            "KEGG: C12316",
            "MaizeCyc: CPD-10291",
            "MetaCyc: CPD-10291",
            "iRS1597: C12316_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.32,
        "deltagerr": 3.15,
        "formula": "C15H12O7",
        "id": "cpd09087",
        "inchikey": "CXQWRCVTCMQVQX-GJZGRUSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "cis-Dihydroquercetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.00;1:13:12.85;1:15:7.74;1:21:9.61;1:22:12.16",
        "pkb": "1:5:-4.97;1:8:-8.43;1:10:-5.08;1:13:-4.04;1:15:-6.39;1:21:-6.30;1:22:-6.29",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Allothreonine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Allothreonine; D-allo-Threonine; D-allothreonine",
            "EcoCyc: CPD-10303",
            "KEGG: C12317",
            "MetaCyc: CPD-10303",
            "PlantCyc: CPD-10303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.27,
        "deltagerr": 0.35,
        "formula": "C4H9NO3",
        "id": "cpd09088",
        "inchikey": "AYFVYJQAPQTCCC-PWNYCUMCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "D-Allothreonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.21;1:7:14.95",
        "pkb": "1:7:-2.94;1:8:9.00",
        "smiles": "C[C@@H](O)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose; dTDP-3-amino-4-dehydro-2,3,6-trideoxy-alpha-D-glucose",
            "KEGG: C12318",
            "MetaCyc: CPD-14678"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -360.72,
        "deltagerr": 1.65,
        "formula": "C16H24N3O13P2",
        "id": "cpd09089",
        "inchikey": "IVWGOICUSBJICO-OJEZURLMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.96;1:16:14.00;1:20:3.18;1:24:1.74;1:29:16.07",
        "pkb": "1:11:-4.18;1:16:-3.24;1:28:-4.91;1:32:7.89",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH3+])C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-(2R,4S,6S)-4-amino-2,4-dimethyloxan-3-one; dTDP-2,3,6-trideoxy-3-C-methyl-3-amino-4-dehydro-alpha-D-glucose; dTDP-3-amino-2,3,6-trideoxy-3-C-methyl-D-erythro-hexopyranos-4-ulose; dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose",
            "KEGG: C12319",
            "MetaCyc: CPD-16424"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -337.95,
        "deltagerr": 1.79,
        "formula": "C17H26N3O13P2",
        "id": "cpd09090",
        "inchikey": "LXNLHPYBLNFMEH-XXXNSVIPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.97;1:16:14.01;1:20:3.18;1:24:1.74",
        "pkb": "1:9:-5.18;1:11:-4.10;1:16:-3.24;1:28:-4.66;1:32:8.14",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@](C)([NH3+])C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-4-oxovancosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-(2S,4S,6S)-4-amino-2,4-dimethyloxan-3-one; dTDP-2,3,6-trideoxy-3-C-methyl-3-amino-4-dehydro-alpha-D-gulose; dTDP-L-4-oxovancosamine",
            "KEGG: C12320",
            "MetaCyc: CPD-16423"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -337.95,
        "deltagerr": 1.79,
        "formula": "C17H26N3O13P2",
        "id": "cpd09091",
        "inchikey": "LXNLHPYBLNFMEH-VRLCQRPESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "dTDP-L-4-oxovancosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.97;1:16:14.01;1:20:3.18;1:24:1.74",
        "pkb": "1:9:-5.18;1:11:-4.10;1:16:-3.24;1:28:-4.66;1:32:8.14",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@](C)([NH3+])C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-epivancosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-2,3,6-trideoxy-3-methyl-beta-L-arabino-hexopyranose; dTDP-L-epivancosamine; dTDP-beta-L-4-epi-vancosamine",
            "KEGG: C12321",
            "MetaCyc: CPD-15746"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -322.23,
        "deltagerr": 1.67,
        "formula": "C17H28N3O13P2",
        "id": "cpd09092",
        "inchikey": "HRODALWRJULFHW-FMVYZHRWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-L-epivancosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.23;1:16:14.11;1:20:3.18;1:24:1.74;1:34:13.34",
        "pkb": "1:11:-4.17;1:16:-3.24;1:28:-4.88;1:32:9.63;1:34:-3.48",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@](C)([NH3+])[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-vancosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-L-vancosamine; dTDP-beta-L-vancosamine",
            "KEGG: C12322",
            "MetaCyc: CPD-16436"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -322.23,
        "deltagerr": 1.67,
        "formula": "C17H28N3O13P2",
        "id": "cpd09093",
        "inchikey": "HRODALWRJULFHW-SWNFMPTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-L-vancosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.23;1:16:14.11;1:20:3.18;1:24:1.74;1:34:13.34",
        "pkb": "1:11:-4.17;1:16:-3.24;1:28:-4.88;1:32:9.63;1:34:-3.48",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@](C)([NH3+])[C@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-4-Hydroxyphenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-hydroxyphenylglycine; L-(4-hydroxyphenyl)glycine; L-4-Hydroxyphenylglycine",
            "KEGG: C12323",
            "MetaCyc: CPD-16508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.44,
        "deltagerr": 0.66,
        "formula": "C8H9NO3",
        "id": "cpd09094",
        "inchikey": "LJCWONGJFPCTTL-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "L-4-Hydroxyphenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.55;1:11:1.74",
        "pkb": "1:7:-5.96;1:10:8.57",
        "smiles": "[NH3+][C@H](C(=O)[O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dihydroxyphenylacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3,5-dihydroxyphenyl)acetyl-CoA; 3,5-Dihydroxyphenylacetyl-CoA",
            "KEGG: C12324",
            "MetaCyc: CPD-17515"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -465.76,
        "deltagerr": 2.13,
        "formula": "C29H38N7O19P3S",
        "id": "cpd09095",
        "inchikey": "MAFTTXQJASXWBB-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "3,5-Dihydroxyphenylacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.82;1:58:9.17;1:59:10.63",
        "pkb": "1:40:4.89;1:42:-3.39;1:58:-5.67;1:59:-5.67",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dihydroxyphenylglyoxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3,5-dihydroxyphenyl)(oxo)acetate; (3,5-dihydroxyphenyl)glyoxylate; 2-(3,5-Dihydroxyphenyl)-2-oxoacetate; 2-(3,5-dihydroxyphenyl)-2-oxoacetate; 3,5-Dihydroxyphenylglyoxylate",
            "KEGG: C12325",
            "MetaCyc: CPD-15753"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -128.71,
        "deltagerr": 1.06,
        "formula": "C8H5O5",
        "id": "cpd09096",
        "inchikey": "IXVSXZQERGYQTA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "3,5-Dihydroxyphenylglyoxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.03;1:12:8.63;1:13:10.09",
        "pkb": "1:9:-9.58;1:12:-5.71;1:13:-5.71",
        "smiles": "O=C([O-])C(=O)c1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scoulerine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-Scoulerine; Scoulerine",
            "KEGG: C12326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.38,
        "deltagerr": 3.37,
        "formula": "C19H21NO4",
        "id": "cpd09097",
        "inchikey": "KNWVMRVOBAFFMH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Scoulerine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.17;1:21:9.18",
        "pkb": "1:3:6.04;1:16:-5.08;1:19:-5.06;1:21:-5.67;1:23:-5.65",
        "smiles": "COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-Laudanosoline; Laudanosoline",
            "KEGG: C12327"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.2,
        "deltagerr": 3.09,
        "formula": "C17H20NO4",
        "id": "cpd09098",
        "inchikey": "VHRSWCTVFBWHKE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Laudanosoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.56;1:18:9.15;1:20:9.74;1:21:13.16",
        "pkb": "1:3:7.81;1:15:-6.27;1:18:-6.29;1:20:-6.29;1:21:-6.26",
        "smiles": "C[NH+]1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reticuline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-Reticuline; Reticuline",
            "KEGG: C12328"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 113.83,
        "deltagerr": 3.35,
        "formula": "C19H24NO4",
        "id": "cpd09099",
        "inchikey": "BHLYRWXGMIUIHG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Reticuline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.37;1:20:9.76",
        "pkb": "1:3:7.81;1:15:-5.08;1:18:-5.56;1:20:-5.10;1:21:-4.95",
        "smiles": "COc1ccc(CC2c3cc(O)c(OC)cc3CC[NH+]2C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norreticuline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-Norreticuline; Norreticuline",
            "KEGG: C12329"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.08,
        "deltagerr": 2.95,
        "formula": "C18H22NO4",
        "id": "cpd09100",
        "inchikey": "FVEMXQCEJGGXJB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Norreticuline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.39;1:20:9.79",
        "pkb": "1:3:8.62;1:15:-5.08;1:18:-5.39;1:20:-5.10;1:21:-4.77",
        "smiles": "COc1ccc(CC2[NH2+]CCc3cc(OC)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,9,10-Tetrahydroxyberbine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,9,10-Tetrahydroxyberbine",
            "KEGG: C12330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.68,
        "deltagerr": 3.29,
        "formula": "C17H17NO4",
        "id": "cpd09101",
        "inchikey": "TVKAUFJQMRSZFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "2,3,9,10-Tetrahydroxyberbine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.04;1:19:9.51;1:21:8.74;1:22:12.42",
        "pkb": "1:3:5.81;1:16:-6.27;1:19:-6.29;1:21:-6.86;1:22:-6.27",
        "smiles": "Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,9,10-Tetrahydroxyberberine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,9,10-Tetrahydroxyberberine",
            "KEGG: C12331"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -49.6,
        "deltagerr": 3.34,
        "formula": "C17H14NO4",
        "id": "cpd09102",
        "inchikey": "DAHMYCXNJSCLGA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "2,3,9,10-Tetrahydroxyberberine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:12.21;1:19:8.79;1:21:7.77;1:22:10.94",
        "pkb": "1:16:-6.31;1:19:-6.34;1:21:-6.57;1:22:-6.38",
        "smiles": "Oc1cc2c(cc1O)-c1cc3ccc(O)c(O)c3c[n+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Militarinone D",
        "abstract_compound": null,
        "aliases": [
            "Name: Militarinone D",
            "KEGG: C12332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 275.09,
        "deltagerr": 2.37,
        "formula": "C26H31NO4",
        "id": "cpd09103",
        "inchikey": "GBZJQQUISHXMFL-YNFQZBBQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Militarinone D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:10.73;1:25:9.58;1:27:8.87",
        "pkb": "1:25:-5.98;1:26:-4.93;1:27:-4.56",
        "smiles": "CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Militarinone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Militarinone A",
            "KEGG: C12333"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.32,
        "deltagerr": 2.85,
        "formula": "C26H36NO6",
        "id": "cpd09104",
        "inchikey": "QQRXJJYMLPMZPS-FOBKFMRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "Militarinone A",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.29;1:27:8.88;1:32:6.15;1:33:14.08",
        "pkb": "1:25:-2.69;1:27:-4.90;1:28:-8.07;1:32:-6.67;1:33:-3.24",
        "smiles": "CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c([C@]2(O)CC[C@@H](O)CC2)cn([O-])c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Militarinone B",
        "abstract_compound": null,
        "aliases": [
            "Name: Militarinone B",
            "KEGG: C12334"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 250.02,
        "deltagerr": 2.2,
        "formula": "C26H32NO5",
        "id": "cpd09105",
        "inchikey": "NKHVQSJVSMTQID-YNUTZCEOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Militarinone B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.24;1:5:11.10;1:13:9.45;1:28:5.34;1:32:13.66",
        "pkb": "1:13:-5.96;1:14:-1.62;1:28:-6.24;1:32:-3.38",
        "smiles": "CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C([O-])=C1\\C(=O)NC(C(O)c2ccc(O)cc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Militarinone C",
        "abstract_compound": null,
        "aliases": [
            "Name: Militarinone C",
            "KEGG: C12335"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 288.38,
        "deltagerr": 2.24,
        "formula": "C26H32NO4",
        "id": "cpd09106",
        "inchikey": "OHRSQSHXRITGEV-WNHHMECXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Militarinone C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.36;1:5:11.63;1:13:9.50;1:28:5.45",
        "pkb": "1:13:-5.96;1:14:-1.57;1:28:-6.19",
        "smiles": "CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C([O-])=C1\\C(=O)NC(Cc2ccc(O)cc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioncophylline A",
        "abstract_compound": null,
        "aliases": [
            "Name: Dioncophylline A",
            "KEGG: C12336"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 220.33,
        "deltagerr": 3.81,
        "formula": "C24H28NO3",
        "id": "cpd09107",
        "inchikey": "MXIZZLBQRBAZEX-HUUCEWRRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "Dioncophylline A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.85",
        "pkb": "1:8:-6.65;1:16:-5.19;1:18:-4.56;1:24:10.30",
        "smiles": "COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioncophylline C",
        "abstract_compound": null,
        "aliases": [
            "Name: Dioncophylline C",
            "KEGG: C12337"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 197.05,
        "deltagerr": 3.75,
        "formula": "C23H26NO3",
        "id": "cpd09108",
        "inchikey": "NALOMJPIDNQZKW-ZIAGYGMSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Dioncophylline C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.25;1:19:8.16",
        "pkb": "1:13:-4.87;1:15:-5.65;1:19:-6.54;1:23:10.18",
        "smiles": "COc1cc(C)c(-c2ccc(O)c3c2C[C@@H](C)[NH2+][C@@H]3C)c2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Korupensamine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Korupensamine A",
            "KEGG: C12338"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.81,
        "deltagerr": 4.01,
        "formula": "C23H26NO4",
        "id": "cpd09109",
        "inchikey": "JOXWHCNNDTWJPX-CHWSQXEVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Korupensamine A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.79;1:13:9.12;1:19:8.24",
        "pkb": "1:6:-5.78;1:13:-5.67;1:15:-4.86;1:19:-6.24;1:24:10.47",
        "smiles": "COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)[NH2+][C@@H]4C)ccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triphyopeltine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dioncopeltine A; Triphyopeltine",
            "KEGG: C12339"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 159.58,
        "deltagerr": 3.71,
        "formula": "C23H26NO4",
        "id": "cpd09110",
        "inchikey": "ZQSUAGVTKAZDJV-CHWSQXEVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Triphyopeltine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.76;1:15:9.15;1:28:15.03",
        "pkb": "1:6:-6.65;1:13:-4.87;1:15:-5.66;1:23:10.33;1:28:-2.80",
        "smiles": "COc1cc(CO)c(-c2ccc3c(c2O)[C@@H](C)[NH2+][C@H](C)C3)c2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ancistrotectorine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ancistrotectorine",
            "KEGG: C12340"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 215.24,
        "deltagerr": 4.75,
        "formula": "C26H32NO4",
        "id": "cpd09111",
        "inchikey": "BHQAJMGEYYHIGV-JKSUJKDBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Ancistrotectorine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.81",
        "pkb": "1:10:-5.80;1:12:-4.47;1:21:8.04;1:24:-5.46;1:27:-4.96",
        "smiles": "COc1cc2c(c(OC)c1-c1c(C)cc3cccc(OC)c3c1O)[C@@H](C)[NH+](C)[C@@H](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioncophyllinol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Dioncophyllinol B",
            "KEGG: C12341"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 156.46,
        "deltagerr": 3.76,
        "formula": "C23H26NO4",
        "id": "cpd09112",
        "inchikey": "NNCITNDNYQWFCU-ZNLKAECVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Dioncophyllinol B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.57;1:17:13.96;1:19:12.79",
        "pkb": "1:11:9.42;1:14:-6.67;1:17:-3.34;1:19:-5.78;1:26:-4.86",
        "smiles": "COc1cc(C)cc2ccc(-c3ccc4c(c3O)[C@@H](C)[NH2+][C@H](C)[C@@H]4O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ancistrobrevine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ancistrobrevine A",
            "KEGG: C12342"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 238.57,
        "deltagerr": 5.29,
        "formula": "C27H34NO4",
        "id": "cpd09113",
        "inchikey": "PMARDQMILVWQBL-DLBZAZTESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "Ancistrobrevine A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.13;1:13:-4.76;1:15:-4.32;1:22:8.18;1:29:-5.57",
        "smiles": "COc1cc2c(c(OC)c1-c1ccc(OC)c3c(OC)cc(C)cc13)[C@@H](C)[NH+](C)[C@@H](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoshinanolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoshinanolone",
            "KEGG: C12343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.09,
        "deltagerr": 2.43,
        "formula": "C11H12O3",
        "id": "cpd09114",
        "inchikey": "YUPNHTWYVBHLMG-KSBSHMNSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Isoshinanolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.75;1:10:8.60;1:12:14.13",
        "pkb": "1:8:-7.66;1:10:-5.61;1:12:-3.25",
        "smiles": "C[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-Dihydroxy-3-methylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Dihydroxy-3-methylnaphthalene; 1,8-dihydroxy-3-methylnaphthalene; 3-methylnaphthalene-1,8-diol; naphthylisoquinoline alkaloid precursor",
            "KEGG: C12344",
            "MetaCyc: CPD-11688",
            "PlantCyc: CPD-11688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.27,
        "deltagerr": 1.87,
        "formula": "C11H10O2",
        "id": "cpd09115",
        "inchikey": "MXAXVWCKFBLVSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "1,8-Dihydroxy-3-methylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.02;1:12:10.18",
        "pkb": "1:11:-5.65;1:12:-5.65",
        "smiles": "Cc1cc(O)c2c(O)cccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dimethyl-6,8-isoquinolinediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dimethyl-6,8-isoquinolinediol",
            "KEGG: C12345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.18,
        "deltagerr": 1.62,
        "formula": "C11H11NO2",
        "id": "cpd09116",
        "inchikey": "NFCOBHKSUZDTLE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "1,3-Dimethyl-6,8-isoquinolinediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.37;1:12:6.97",
        "pkb": "1:8:10.34;1:11:-5.71;1:12:-6.53",
        "smiles": "Cc1cc2cc(O)cc([O-])c2c(C)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dimethyl-8-isoquinolinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dimethyl-8-isoquinolinol",
            "KEGG: C12346"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 114.43,
        "deltagerr": 1.33,
        "formula": "C11H12NO",
        "id": "cpd09117",
        "inchikey": "VURVLXBBBLUBSZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "1,3-Dimethyl-8-isoquinolinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.87",
        "pkb": "1:8:7.31;1:11:-6.34",
        "smiles": "Cc1cc2cccc(O)c2c(C)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyribose triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyribose triphosphate; deoxyribose triphosphate",
            "KEGG: C12347",
            "MetaCyc: DEOXYRIBOSE-TRIPHOSPHATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -671.85,
        "deltagerr": 0.82,
        "formula": "C5H10O13P3",
        "id": "cpd09118",
        "inchikey": "VGYGUKCLUFVVQO-VPENINKCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Deoxyribose triphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.36;1:8:14.08;1:12:3.30;1:16:0.90;1:19:2.53;1:20:7.42",
        "pkb": "1:1:-3.95;1:3:-4.37;1:8:-3.26",
        "smiles": "O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin F2",
        "abstract_compound": null,
        "aliases": [
            "Name: Tcm F2; Tetracenomycin F2",
            "KEGG: C12366"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -237.58,
        "deltagerr": 4.3,
        "formula": "C20H15O8",
        "id": "cpd09119",
        "inchikey": "DHOSUPJHLBTMAV-YIXHJXPBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Tetracenomycin F2",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.44;1:18:8.76;1:19:7.60;1:20:10.21;1:21:16.68;1:23:8.23;1:26:3.83",
        "pkb": "1:17:-6.09;1:18:-6.24;1:19:-6.23;1:20:-5.39;1:23:-6.16",
        "smiles": "CC(=O)c1c(/C=C(/O)CC(=O)[O-])cc2cc3cc(O)cc(O)c3c(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin F1",
        "abstract_compound": null,
        "aliases": [
            "Name: Tcm F1; Tetracenomycin F1; tetracenomycin F1",
            "KEGG: C12367",
            "MetaCyc: CPD-14353"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -222.65,
        "deltagerr": 6.06,
        "formula": "C20H13O7",
        "id": "cpd09120",
        "inchikey": "GOGQHAYUQKLYEK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Tetracenomycin F1",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.62;1:19:9.60;1:21:8.64;1:23:7.82;1:25:2.56;1:27:12.69",
        "pkb": "1:19:-5.33;1:20:-7.77;1:21:-5.74;1:23:-6.64;1:27:-6.71",
        "smiles": "Cc1c(C(=O)[O-])c(O)cc2cc3cc4cc(O)cc(O)c4c(O)c3c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin D3",
        "abstract_compound": null,
        "aliases": [
            "Name: Tcm D3; Tetracenomycin D3; tetracenomycin D3",
            "KEGG: C12368",
            "MetaCyc: CPD-15532"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -159.93,
        "deltagerr": 5.74,
        "formula": "C20H11O8",
        "id": "cpd09121",
        "inchikey": "OXCNORDLEQIUCT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Tetracenomycin D3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.03;1:21:8.08;1:23:7.24;1:25:2.56;1:28:12.57",
        "pkb": "1:19:-5.36;1:20:-8.34;1:21:-5.77;1:23:-6.67;1:27:-7.48;1:28:-6.71",
        "smiles": "Cc1c(C(=O)[O-])c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin B3",
        "abstract_compound": null,
        "aliases": [
            "Name: Tcm B3; Tetracenomycin B3; tetracenomycin B3",
            "KEGG: C12369",
            "MetaCyc: CPD-16644"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -136.08,
        "deltagerr": 5.48,
        "formula": "C21H13O8",
        "id": "cpd09122",
        "inchikey": "NSKLWYCTXNPUBB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Tetracenomycin B3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.41;1:21:7.75;1:25:2.56;1:28:12.57",
        "pkb": "1:19:-5.41;1:20:-8.36;1:21:-5.77;1:23:-4.86;1:27:-7.50;1:28:-6.71",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)c(C(=O)[O-])c(C)c3c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Tcm E; Tetracenomycin E; tetracenomycin E",
            "KEGG: C12370",
            "MetaCyc: CPD-16678"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.77,
        "deltagerr": 5.37,
        "formula": "C22H15O8",
        "id": "cpd09123",
        "inchikey": "UBGPMJPFKHUCCA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Tetracenomycin E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.40;1:21:7.75;1:25:3.50",
        "pkb": "1:19:-5.41;1:20:-8.37;1:21:-5.77;1:23:-4.57;1:27:-7.50;1:28:-5.18",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1cc3cc(OC)c(C(=O)[O-])c(C)c3c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin A2",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracenomycin A2; tetracenomycin A2",
            "KEGG: C12371",
            "MetaCyc: CPD-16677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.89,
        "deltagerr": 5.42,
        "formula": "C23H18O8",
        "id": "cpd09124",
        "inchikey": "BXLGPMDGOMEFBX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Tetracenomycin A2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.37;1:21:7.70",
        "pkb": "1:19:-5.41;1:20:-8.38;1:21:-5.77;1:23:-4.57;1:26:-6.91;1:27:-7.61;1:28:-5.17",
        "smiles": "COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(OC)cc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin M",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracenomycin M",
            "KEGG: C12372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.35,
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        "inchikey": "WBICYHCOBLVBMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Tetracenomycin M",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.16;1:19:8.48;1:20:7.31;1:21:15.16;1:26:14.06",
        "pkb": "1:17:-5.36;1:18:-8.34;1:19:-4.96;1:20:-6.67;1:21:-2.82;1:22:-7.47;1:26:-3.31",
        "smiles": "CC1(O)CC(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc(O)cc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin F1 methylester",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracenomycin F1 methylester",
            "KEGG: C12373"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.77,
        "formula": "C21H16O7",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Tetracenomycin F1 methylester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.53;1:19:9.82;1:21:8.51;1:23:7.78;1:27:9.26",
        "pkb": "1:19:-5.33;1:20:-7.83;1:21:-5.74;1:23:-6.64;1:26:-6.92;1:27:-4.71",
        "smiles": "COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(O)cc1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decarboxytetracenomycin F1",
        "abstract_compound": null,
        "aliases": [
            "Name: Decarboxytetracenomycin F1",
            "KEGG: C12374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.59,
        "deltagerr": 5.65,
        "formula": "C19H14O5",
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        "inchikey": "QZJGAJSUXRIADY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Decarboxytetracenomycin F1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.20;1:19:9.31;1:21:8.59;1:23:7.81;1:24:9.86",
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        "smiles": "Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin D3 methylester",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracenomycin D3 methylester",
            "KEGG: C12375"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -123.87,
        "deltagerr": 5.78,
        "formula": "C21H14O8",
        "id": "cpd09128",
        "inchikey": "RQYUIUSZANHVJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Tetracenomycin D3 methylester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:19:8.83;1:21:8.00;1:23:7.22;1:28:9.43",
        "pkb": "1:19:-5.36;1:20:-8.36;1:21:-5.77;1:23:-6.67;1:26:-6.86;1:27:-7.58;1:28:-4.71",
        "smiles": "COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(O)cc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin D1",
        "abstract_compound": null,
        "aliases": [
            "Name: Tcm D; Tetracenomycin D1; tetracenomycin D",
            "KEGG: C12376",
            "MetaCyc: CPD-16686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.98,
        "deltagerr": 5.66,
        "formula": "C19H12O6",
        "id": "cpd09129",
        "inchikey": "RZKZJERAFMFNMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Tetracenomycin D1",
        "notes": [
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            "EQU"
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        "pkb": "1:19:-5.36;1:20:-8.34;1:21:-5.76;1:23:-6.67;1:24:-7.48;1:25:-5.90",
        "smiles": "Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracenomycin B1",
            "KEGG: C12377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.33,
        "deltagerr": 5.38,
        "formula": "C20H14O6",
        "id": "cpd09130",
        "inchikey": "CXOLVKMMHKZPPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Tetracenomycin B1",
        "notes": [
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            "EQU"
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        "pka": "1:19:8.38;1:21:7.74;1:25:9.53",
        "pkb": "1:19:-5.41;1:20:-8.36;1:21:-5.76;1:23:-4.86;1:24:-7.50;1:25:-5.90",
        "smiles": "COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)cc(C)c3c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Demethyltetracenomycin A2; 8-demethyltetracenomycin A2; Tcm B2; Tetracenomycin B2; tetracenomycin B2",
            "KEGG: C12378",
            "MetaCyc: CPD-16643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.21,
        "deltagerr": 5.52,
        "formula": "C22H16O8",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Tetracenomycin B2",
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            "EQU"
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        "smiles": "COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(OC)cc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Demethyltetracenomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Demethyltetracenomycin C; 8-demethyltetracenomycin C",
            "KEGG: C12379",
            "MetaCyc: CPD-16642"
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        "comprised_of": null,
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        "deltagerr": 5.17,
        "formula": "C22H18O11",
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        "inchikey": "DFURSAVCHZIKSU-STZQEDGTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "8-Demethyltetracenomycin C",
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            "EQU"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracenomycin X",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracenomycin X; tetracenomycin X",
            "KEGG: C12380",
            "MetaCyc: CPD-16685"
        ],
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        "deltag": -315.78,
        "deltagerr": 6.88,
        "formula": "C24H22O11",
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        "mass": 484.0,
        "name": "Tetracenomycin X",
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        "pkb": "1:21:-5.77;1:23:-4.71;1:26:-7.03;1:28:-5.24;1:31:-3.92;1:32:-4.09;1:33:-4.77",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Elloramycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Elloramycin A; elloramycin",
            "KEGG: C12381",
            "MetaCyc: CPD-16637"
        ],
        "charge": 0,
        "comprised_of": null,
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        "name": "Elloramycin A",
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        "pkb": "1:8:-4.40;1:9:-4.03;1:10:-3.59;1:35:-5.77;1:42:-3.92;1:43:-4.84;1:44:-4.77",
        "smiles": "COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Demethylpremithramycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Demethylpremithramycinone",
            "KEGG: C12382"
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        "comprised_of": null,
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        "formula": "C20H15O9",
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        "name": "4-Demethylpremithramycinone",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Premithramycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Premithramycinone; premithracinone",
            "KEGG: C12383",
            "MetaCyc: CPD-13965"
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        "name": "Premithramycinone",
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        "smiles": "CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Premithramycin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: Premithramycin A1; premithramycin A1",
            "KEGG: C12384",
            "MetaCyc: CPD-13966"
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        "charge": -1,
        "comprised_of": null,
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        "formula": "C27H27O12",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 543.0,
        "name": "Premithramycin A1",
        "notes": [
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        "pka": "1:9:13.15;1:10:14.87;1:11:2.37;1:32:8.75;1:33:7.73;1:37:10.06",
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        "smiles": "CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Premithramycin A2'",
        "abstract_compound": null,
        "aliases": [
            "Name: Premithramycin A2'; premithramycin A2",
            "KEGG: C12385",
            "MetaCyc: CPD-14347"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -408.11,
        "deltagerr": 5.28,
        "formula": "C33H37O15",
        "id": "cpd09138",
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        "is_obsolete": 0,
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        "mass": 673.0,
        "name": "Premithramycin A2'",
        "notes": [
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        "pka": "1:9:13.47;1:10:14.88;1:19:12.88;1:20:2.34;1:41:8.75;1:42:7.73;1:46:10.06",
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        "smiles": "CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Premithramycin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-demethylpremithramycin A3; Premithramycin A3'; demethylpremithramycin A3",
            "KEGG: C12386",
            "MetaCyc: CPD-14348"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -491.84,
        "deltagerr": 6.09,
        "formula": "C40H49O18",
        "id": "cpd09139",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 817.0,
        "name": "Premithramycin A3",
        "notes": [
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        "pka": "1:9:12.65;1:10:14.73;1:20:13.60;1:29:13.14;1:30:2.34;1:51:8.75;1:52:7.73;1:56:10.06",
        "pkb": "1:9:-3.64;1:10:-3.32;1:20:-3.58;1:29:-3.58;1:30:-8.33;1:51:-6.24;1:52:-5.80;1:56:-6.09",
        "smiles": "CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Premithramycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Premithramycin B; premithramycin B",
            "KEGG: C12388",
            "MetaCyc: CPD-14352"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -658.29,
        "deltagerr": 8.26,
        "formula": "C53H71O24",
        "id": "cpd09141",
        "inchikey": "HCTADUCAPFYREF-OFWAWROCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1091.0,
        "name": "Premithramycin B",
        "notes": [
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        "pka": "1:9:13.49;1:19:12.88;1:28:12.48;1:39:13.89;1:48:13.18;1:49:2.35;1:70:9.23;1:71:7.82",
        "pkb": "1:9:-3.58;1:19:-3.58;1:28:-3.64;1:39:-3.58;1:48:-3.58;1:49:-8.33;1:70:-6.28;1:71:-5.80",
        "smiles": "CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mithramycin",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H76O24",
        "id": "cpd09142",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1084.0,
        "name": "Mithramycin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Dehydrorabelomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrorabelomycin; dehydrorabelomycin",
            "KEGG: C12390",
            "MetaCyc: CPD-12952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.41,
        "deltagerr": 5.31,
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        "id": "cpd09143",
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        "source": "Primary Database"
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    {
        "abbreviation": "Kinobscurinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,9-Dihydroxy-2-methyl-11H-benzo[b]fluorene-5,10,11-trione; Kinobscurinone",
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        "name": "Kinobscurinone",
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        "source": "Primary Database"
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        "abbreviation": "Stealthin C",
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            "Name: Stealthin C",
            "KEGG: C12392"
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        "smiles": "Cc1cc(O)c2c(c1)C([NH3+])C1=C2C(=O)c2cccc(O)c2C1=O",
        "source": "Primary Database"
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        "abbreviation": "Prekinamycin",
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            "Name: Prekinamycin",
            "KEGG: C12393"
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        "abbreviation": "Jadomycin B",
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            "KEGG: C12395",
            "MetaCyc: CPD-12934"
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        "abbreviation": "Tetrangomycin",
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            "KEGG: C12396"
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        "source": "Primary Database"
    },
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            "KEGG: C12397"
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        "source": "Primary Database"
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        "abbreviation": "8-O-Methyltetrangulol",
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        "source": "Primary Database"
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        "source": "Primary Database"
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        "abbreviation": "19-Hydroxy-8-O-methyltetrangulol",
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        "abbreviation": "PD116740",
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        "name": "Rabelomycin",
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        "abbreviation": "Urdamycinone B",
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    {
        "abbreviation": "Urdamycin B",
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        "pka": "1:1:15.24;1:11:14.71;1:12:13.30;1:17:19.92;1:30:7.79;1:34:12.69;1:42:14.11",
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        "smiles": "C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "124-1",
        "abstract_compound": null,
        "aliases": [
            "Name: 124-1",
            "KEGG: C12409"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.85,
        "deltagerr": 7.1,
        "formula": "C37H43O14",
        "id": "cpd09162",
        "inchikey": "LQZSLYLITYAWSH-PYRLTDJXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 711.0,
        "name": "124-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.06;1:11:14.47;1:12:13.45;1:29:12.87;1:34:16.34;1:47:7.48;1:51:6.55",
        "pkb": "1:1:-2.96;1:11:-3.25;1:12:-3.58;1:27:-4.22;1:29:-3.58;1:47:-6.15;1:51:-7.05",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=O)c3cc([O-])c5c(c3C4=O)C(=O)C[C@](C)(O)C5)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urdamycinone F",
        "abstract_compound": null,
        "aliases": [
            "Name: Urdamycinone F",
            "KEGG: C12410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -323.89,
        "deltagerr": 6.89,
        "formula": "C25H28O11",
        "id": "cpd09163",
        "inchikey": "AAMCJNYIOAHDFN-BCCCWXECSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Urdamycinone F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.30;1:11:14.81;1:12:13.07;1:30:7.78;1:34:14.34;1:35:13.80;1:36:11.22",
        "pkb": "1:1:-2.90;1:11:-3.22;1:12:-3.57;1:30:-5.74;1:34:-3.13;1:35:-3.58;1:36:-4.45",
        "smiles": "C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C[C@H]2O)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urdamycin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Urdamycin F",
            "KEGG: C12411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -491.44,
        "deltagerr": 8.66,
        "formula": "C43H58O18",
        "id": "cpd09164",
        "inchikey": "YYDWXWUQQJUOKE-WIDMLWBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 862.0,
        "name": "Urdamycin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.28;1:11:14.01;1:12:13.53;1:29:13.13;1:47:7.78;1:51:14.81;1:52:12.68;1:60:14.41",
        "pkb": "1:1:-2.90;1:11:-3.25;1:12:-3.58;1:29:-3.58;1:47:-5.74;1:51:-3.13;1:52:-3.59;1:60:-3.15",
        "smiles": "C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C[C@@H](O)C2=C3C(=O)c3ccc([C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aquayamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aquayamycin",
            "KEGG: C12412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -278.31,
        "deltagerr": 6.85,
        "formula": "C25H26O10",
        "id": "cpd09165",
        "inchikey": "KCOULPRVOZDQEL-IFNZWHIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "Aquayamycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.22;1:11:14.65;1:12:13.05;1:30:7.79;1:34:13.74;1:35:11.15",
        "pkb": "1:1:-2.90;1:9:-4.22;1:11:-3.22;1:12:-3.57;1:30:-5.75;1:34:-3.71;1:35:-4.48",
        "smiles": "C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urdamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Kerriamycin B; Urdamycin A; urdamycin A",
            "KEGG: C12413",
            "MetaCyc: CPD-12947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -445.86,
        "deltagerr": 8.54,
        "formula": "C43H56O17",
        "id": "cpd09166",
        "inchikey": "FJSYXNOFZQFOAN-FXPMUEKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 844.0,
        "name": "Urdamycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.22;1:11:14.70;1:12:13.50;1:29:13.06;1:34:19.92;1:47:7.79;1:51:12.57;1:59:14.14",
        "pkb": "1:1:-2.90;1:11:-3.25;1:12:-3.58;1:29:-3.58;1:47:-5.75;1:51:-3.72;1:59:-3.15",
        "smiles": "C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urdamycin G",
        "abstract_compound": null,
        "aliases": [
            "Name: Aggreticin; OM 4842; Urdamycin G",
            "KEGG: C12414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -363.45,
        "deltagerr": 7.79,
        "formula": "C37H46O14",
        "id": "cpd09167",
        "inchikey": "NXMILGRUJOPZOM-WCWCMWHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "Urdamycin G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.42;1:17:13.29;1:22:19.92;1:36:7.79;1:40:15.03;1:42:12.69;1:50:13.94",
        "pkb": "1:8:-3.15;1:15:-4.22;1:17:-3.58;1:36:-5.75;1:40:-2.90;1:42:-3.72;1:50:-3.15",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nogalonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Nogalonic acid; [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate; nogalonate; nogalonic acid",
            "KEGG: C12416",
            "MetaCyc: CPD-17517"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.66,
        "deltagerr": 3.13,
        "formula": "C20H13O8",
        "id": "cpd09168",
        "inchikey": "WTOVDVFGOSWBFR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Nogalonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.97;1:18:7.42;1:20:8.05;1:24:9.14",
        "pkb": "1:18:-6.05;1:20:-4.90;1:22:-7.74;1:27:-8.43;1:28:-7.13",
        "smiles": "CC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Auraviketone",
        "abstract_compound": null,
        "aliases": [
            "Name: Auraviketone",
            "KEGG: C12417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.04,
        "deltagerr": 6.13,
        "formula": "C21H16O8",
        "id": "cpd09169",
        "inchikey": "NIJCZTKHKOATFT-CAWMZFRYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Auraviketone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.09;1:16:7.98;1:18:7.25;1:23:15.88",
        "pkb": "1:2:-3.18;1:16:-6.05;1:18:-5.30;1:19:-7.54;1:25:-8.08;1:27:-6.95",
        "smiles": "COC(=O)C1c2cc3c(c(O)c2C(=O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydro-NAME",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydro-NAME; Dihydro-nogalonic acid methyl ester",
            "KEGG: C12418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.72,
        "deltagerr": 4.12,
        "formula": "C21H18O8",
        "id": "cpd09170",
        "inchikey": "PUVXBJLNMVCYJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Dihydro-NAME",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.78;1:26:7.50;1:27:8.15;1:29:15.33",
        "pkb": "1:15:-7.51;1:25:-6.90;1:26:-6.05;1:27:-4.90;1:28:-8.07;1:29:-2.59",
        "smiles": "COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Auramycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Auramycinone; auramycinone",
            "KEGG: C12419",
            "MetaCyc: CPD-15802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.07,
        "deltagerr": 6.12,
        "formula": "C21H18O8",
        "id": "cpd09171",
        "inchikey": "WCKNDRCJQZCZLO-LBJGKRIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Auramycinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.00;1:22:8.68;1:23:13.94;1:28:14.66",
        "pkb": "1:19:-7.61;1:20:-8.37;1:21:-5.65;1:22:-4.96;1:23:-3.29;1:25:-6.98;1:28:-3.12",
        "smiles": "COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Deoxyaklanonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Deoxyaklanonic acid; 12-deoxyaklanoate; [4,5-dihydroxy-10-oxo-3-(3-oxopentanoyl)-9H-anthracen-2-yl]acetate; aklanonic acid anthrone",
            "KEGG: C12420",
            "MetaCyc: CPD-15771"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.78,
        "deltagerr": 4.71,
        "formula": "C21H17O7",
        "id": "cpd09172",
        "inchikey": "GOOWFUBMXUJYPR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "12-Deoxyaklanonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.39;1:17:3.39;1:19:9.61;1:26:7.96;1:27:8.58",
        "pkb": "1:22:-8.32;1:23:-7.31;1:26:-6.02;1:27:-4.87",
        "smiles": "CCC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(O)cccc1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aklanonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aklanonate; Aklanonic acid; [4,5-Dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetic acid; aklanonate; aklanonic acid",
            "KEGG: C12421",
            "MetaCyc: CPD-15738"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -215.04,
        "deltagerr": 3.14,
        "formula": "C21H15O8",
        "id": "cpd09173",
        "inchikey": "OSKHFTHBEFJNCM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Aklanonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:3.05;1:19:9.21;1:26:7.45;1:27:8.07",
        "pkb": "1:22:-8.44;1:23:-7.16;1:26:-6.05;1:27:-4.90;1:29:-7.75",
        "smiles": "CCC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aklanonic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: AAME; Aklanonic acid methyl ester; Methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate; Methyl aklanonate; aklanonic acid methyl ester; methyl aklanonate",
            "KEGG: C12422",
            "MetaCyc: CPD-15729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -210.89,
        "deltagerr": 3.17,
        "formula": "C22H18O8",
        "id": "cpd09174",
        "inchikey": "IDEZUESUWKFILV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "Aklanonic acid methyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.19;1:26:7.43;1:27:8.06",
        "pkb": "1:23:-7.42;1:24:-6.86;1:26:-6.05;1:27:-4.90;1:29:-7.95",
        "smiles": "CCC(=O)CC(=O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aklaviketone",
        "abstract_compound": null,
        "aliases": [
            "Name: Aklaviketone; Methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate; aklaviketone; methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate",
            "KEGG: C12423",
            "MetaCyc: CPD-15721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.88,
        "deltagerr": 6.13,
        "formula": "C22H18O8",
        "id": "cpd09175",
        "inchikey": "MHAXMIHGEZOCTQ-HTAPYJJXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Aklaviketone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.78;1:22:7.98;1:23:7.25;1:26:13.88",
        "pkb": "1:19:-7.54;1:21:-8.08;1:22:-6.05;1:23:-5.30;1:26:-3.28;1:28:-6.95",
        "smiles": "CC[C@@]1(O)CC(=O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aklavinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Aklavinone; aklavinone; methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate",
            "KEGG: C12424",
            "MetaCyc: CPD-15720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.91,
        "deltagerr": 6.11,
        "formula": "C22H20O8",
        "id": "cpd09176",
        "inchikey": "RACGRCLGVYXIAO-YOKWENHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Aklavinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.82;1:22:8.00;1:24:8.68;1:25:14.54",
        "pkb": "1:2:-3.22;1:22:-5.65;1:23:-8.37;1:24:-4.96;1:25:-3.29;1:26:-7.61;1:28:-6.98",
        "smiles": "CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epsilon-Rhodomycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodomycinone; epsilon-Rhodomycinone; epsilon-rhodomycinone",
            "KEGG: C12425",
            "MetaCyc: CPD-13972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.19,
        "deltagerr": 6.43,
        "formula": "C22H20O9",
        "id": "cpd09177",
        "inchikey": "PYFOXRACBORDCT-GOSXWKPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "epsilon-Rhodomycinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.88;1:21:7.90;1:23:10.31;1:24:14.62;1:29:8.52",
        "pkb": "1:2:-3.23;1:21:-5.65;1:23:-4.88;1:24:-3.31;1:25:-7.90;1:27:-7.06;1:29:-5.66",
        "smiles": "CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodomycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodomycin D; rhodomycin D; rhodomycinone D",
            "KEGG: C12426",
            "MetaCyc: CPD-15730"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -38.33,
        "deltagerr": 6.46,
        "formula": "C28H32NO11",
        "id": "cpd09178",
        "inchikey": "CADJZGPRUYOSGU-QWWLYEKJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "Rhodomycin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.49;1:12:14.21;1:31:7.74;1:33:8.38;1:39:9.42",
        "pkb": "1:4:-4.74;1:8:10.01;1:10:-3.40;1:12:-3.23;1:31:-5.65;1:33:-5.68;1:39:-5.66",
        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D 788-1",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Carboxy-13-deoxycarminomycin; D 788-1",
            "KEGG: C12427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.77,
        "deltagerr": 6.41,
        "formula": "C27H29NO11",
        "id": "cpd09179",
        "inchikey": "MMYTYGXIKKVLES-AGMCFEMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 543.0,
        "name": "D 788-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.54;1:12:14.44;1:31:7.78;1:33:8.41;1:37:2.80;1:38:9.45",
        "pkb": "1:4:-4.74;1:8:10.06;1:10:-3.40;1:12:-3.23;1:31:-5.65;1:33:-5.68;1:38:-5.66",
        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)[O-])C(=O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Deoxycarminomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Deoxycarminomycin; 13-deoxycarminomycin",
            "KEGG: C12428",
            "MetaCyc: CPD-15732"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 14.98,
        "deltagerr": 6.43,
        "formula": "C26H30NO9",
        "id": "cpd09180",
        "inchikey": "UHYFCDBUKBJSFA-JYFLSIMMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "13-Deoxycarminomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.57;1:12:14.60;1:31:7.90;1:33:8.52;1:35:10.26",
        "pkb": "1:1:-4.34;1:4:-5.26;1:8:9.55;1:10:-3.40;1:12:-3.03;1:31:-5.65;1:33:-5.68;1:35:-5.60",
        "smiles": "CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Feudomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Deoxydaunorubicin; 13-deoxydaunorubicin; Feudomycin A; feudomycin A",
            "KEGG: C12429",
            "MetaCyc: CPD-15733"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 38.34,
        "deltagerr": 6.09,
        "formula": "C27H32NO9",
        "id": "cpd09181",
        "inchikey": "XAMIMZAWZUSOPA-JIGXQNLBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "Feudomycin A",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.57;1:12:14.60;1:33:8.22;1:35:10.24",
        "pkb": "1:1:-4.23;1:4:-5.41;1:8:9.52;1:10:-3.40;1:12:-3.03;1:31:-4.84;1:33:-5.68;1:35:-5.60",
        "smiles": "CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Dihydrodaunorubicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Dihydrodaunorubicin; 13-dihydrodaunorubicin; daunorubicinol",
            "KEGG: C12430",
            "MetaCyc: CPD-15735"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -0.02,
        "deltagerr": 6.09,
        "formula": "C27H32NO10",
        "id": "cpd09182",
        "inchikey": "HJEZFVLKJYFNQW-FKKRWUELSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "13-Dihydrodaunorubicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.26;1:12:13.86;1:14:15.14;1:34:8.21;1:36:10.23",
        "pkb": "1:1:-4.34;1:4:-5.26;1:8:9.52;1:10:-3.40;1:12:-3.45;1:14:-3.13;1:34:-5.68;1:36:-5.60",
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Dihydrocarminomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Dihydrocarminomycin; 13-dihydrocarminomycin",
            "KEGG: C12431",
            "MetaCyc: CPD-15736"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.37,
        "deltagerr": 6.43,
        "formula": "C26H30NO10",
        "id": "cpd09183",
        "inchikey": "YXBSCYMMPXQFDS-XELZYMDQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "13-Dihydrocarminomycin",
        "notes": [
            "GC",
            "EQ",
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        ],
        "pka": "1:10:13.26;1:12:13.86;1:14:15.14;1:32:7.89;1:34:8.51;1:36:10.25",
        "pkb": "1:4:-4.74;1:8:9.55;1:10:-3.40;1:12:-3.45;1:14:-3.13;1:32:-5.65;1:34:-5.68;1:36:-5.60",
        "smiles": "CC(O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carminomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Carminomycin; carminomycin; carubicin",
            "KEGG: C12432",
            "MetaCyc: CPD-15734"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 6.43,
        "formula": "C26H28NO10",
        "id": "cpd09184",
        "inchikey": "XREUEWVEMYWFFA-CSKJXFQVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "Carminomycin",
        "notes": [
            "GC",
            "EQ",
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        ],
        "pka": "1:10:13.68;1:12:12.78;1:32:7.78;1:34:8.41;1:36:9.44;1:37:18.53",
        "pkb": "1:4:-4.74;1:8:10.05;1:10:-3.40;1:12:-3.78;1:32:-5.65;1:34:-5.68;1:36:-5.64",
        "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13S)-13-Dihydrodaunorubicin",
        "abstract_compound": null,
        "aliases": [
            "Name: (13S)-13-Dihydrodaunorubicin; Daunorubicinol",
            "KEGG: C12433"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -0.02,
        "deltagerr": 6.09,
        "formula": "C27H32NO10",
        "id": "cpd09185",
        "inchikey": "HJEZFVLKJYFNQW-PRFXOSGESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "(13S)-13-Dihydrodaunorubicin",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:8:10.23;1:13:8.21;1:33:13.26;1:37:15.14;1:38:13.86",
        "pkb": "1:8:-5.60;1:11:-4.34;1:13:-5.68;1:20:-5.26;1:29:9.52;1:33:-3.40;1:37:-3.13;1:38:-3.45",
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-DNPA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-DNPA; 4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid; 4-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naptho-[2,3-c]-pyran-3-(S)-acetic acid",
            "CornCyc: CPD1A0-6111",
            "KEGG: C12434",
            "MetaCyc: CPD1A0-6111"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -109.21,
        "deltagerr": 2.67,
        "formula": "C16H13O5",
        "id": "cpd09186",
        "inchikey": "HHXSOTFPYPQSBU-NSHDSACASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "(S)-DNPA",
        "notes": [
            "GC"
        ],
        "pka": "1:10:8.65;1:20:3.73",
        "pkb": "1:8:-8.19;1:10:-5.62;1:15:-4.83",
        "smiles": "CC1=C2C(=O)c3c(O)cccc3C=C2C[C@@H](CC(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxodihydrokalafungin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-DDHK; 5-Deoxodihydrokalafungin; 5-deoxy-dihydrokalafungin; 6-Deoxydihydrokalafungin; DDHK",
            "CornCyc: CPD1A0-6112",
            "KEGG: C12435",
            "MetaCyc: CPD1A0-6112"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -0.59,
        "deltagerr": 3.21,
        "formula": "C16H15O5",
        "id": "cpd09187",
        "inchikey": "BTPJFFJRDJTQIM-KCJUWKMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "5-Deoxodihydrokalafungin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.61;1:10:8.68;1:20:3.78",
        "pkb": "1:8:-7.75;1:10:-5.62;1:15:-4.20",
        "smiles": "C[C@H]1O[C@H](CC(=O)[O-])Cc2cc3cccc(O)c3c(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrokalafungin",
        "abstract_compound": null,
        "aliases": [
            "Name: DHK; DHKox; Dihydrokalafungin; dihydrokalafungin",
            "KEGG: C12436",
            "MetaCyc: CPD1A0-6117"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.09,
        "deltagerr": 2.7,
        "formula": "C16H13O6",
        "id": "cpd09188",
        "inchikey": "ZCJHPTKRISJQTN-SFYZADRCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Dihydrokalafungin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.23;1:20:3.48",
        "pkb": "1:8:-9.39;1:10:-5.64;1:15:-4.20;1:22:-7.43",
        "smiles": "C[C@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medermycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Medermycin; medermycin",
            "KEGG: C12437",
            "MetaCyc: CPD-19414"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -186.24,
        "deltagerr": 3.96,
        "formula": "C24H28NO8",
        "id": "cpd09189",
        "inchikey": "NYJGMJFBEVSQNN-CNRHASOASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Medermycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.66;1:31:13.61",
        "pkb": "1:8:-9.50;1:10:-5.74;1:14:-4.12;1:16:-7.71;1:22:-6.98;1:24:-4.91;1:30:8.98;1:31:-3.41",
        "smiles": "C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H]([NH+](C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Decarboxytetrangomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Decarboxytetrangomycin",
            "KEGG: C12438"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H13O7",
        "id": "cpd09190",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "2-Decarboxytetrangomycin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthroviridone aglycon",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenanthroviridone aglycon",
            "KEGG: C12439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12NO6R",
        "id": "cpd09191",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Phenanthroviridone aglycon",
        "notes": [
            "GC"
        ],
        "pka": "1:17:7.87;1:21:8.47;1:22:13.42",
        "pkb": "1:17:-5.65;1:18:-8.21;1:19:-9.97;1:21:-6.52;1:23:-7.39;1:27:-6.90",
        "smiles": "*[C@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O)cccc4C3=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trachelanthamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Trachelanthamidine",
            "KEGG: C12440"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -4.14,
        "deltagerr": 1.85,
        "formula": "C8H16NO",
        "id": "cpd09192",
        "inchikey": "LOFDEIYZIAVXHE-YUMQZZPRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Trachelanthamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.42",
        "pkb": "1:5:10.50;1:10:-2.61",
        "smiles": "OC[C@@H]1CC[NH+]2CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]; C-9 Reduced nonaketamide",
            "KEGG: C12442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO10RS",
        "id": "cpd09193",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:2:12.46;1:3:10.82;1:5:15.21;1:9:9.08;1:11:9.98;1:18:14.55;1:20:18.41;1:22:8.47",
        "pkb": "1:18:-2.84",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-beta-L-daunosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-L-daunosamine; dTDP-beta-L-daunosamine; dTDP-daunosamine",
            "KEGG: C12443",
            "MetaCyc: CPD-15731"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.88,
        "deltagerr": 1.52,
        "formula": "C16H26N3O13P2",
        "id": "cpd09194",
        "inchikey": "CEQVCLWWGAYCPR-QUTCXQLSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-beta-L-daunosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.13;1:13:14.16;1:20:3.18;1:24:1.74;1:34:13.47",
        "pkb": "1:3:-4.17;1:13:-3.24;1:27:-4.88;1:33:9.48;1:34:-3.40",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-beta-D-mycarose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-D-mycarose; dTDP-beta-D-mycarose",
            "KEGG: C12444",
            "MetaCyc: CPD-13957"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -380.95,
        "deltagerr": 1.48,
        "formula": "C17H26N2O14P2",
        "id": "cpd09195",
        "inchikey": "WILFWCJMOXHLEQ-RUJHFGLSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-beta-D-mycarose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:13.97;1:19:3.18;1:23:1.74;1:32:12.96;1:34:14.78",
        "pkb": "1:3:-4.03;1:13:-3.24;1:27:-4.64;1:32:-3.64;1:34:-3.32",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-beta-D-olivose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-beta-D-olivose"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24N2O14P2",
        "id": "cpd09196",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-beta-D-olivose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dTDP-beta-D-oliose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-2,6-dideoxy-D-galactose; dTDP-D-oliose; dTDP-beta-D-oliose",
            "KEGG: C12446",
            "MetaCyc: CPD-13956"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -400.33,
        "deltagerr": 1.46,
        "formula": "C16H24N2O14P2",
        "id": "cpd09197",
        "inchikey": "GLUZBIYLBPDBPE-DKYFYASOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-beta-D-oliose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:19:3.18;1:23:1.74;1:32:13.10;1:34:14.93",
        "pkb": "1:3:-4.03;1:13:-3.24;1:27:-4.64;1:32:-3.58;1:34:-3.25",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-beta-L-rhodinose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-L-rhodinose; dTDP-beta-L-rhodinose",
            "KEGG: C12447",
            "MetaCyc: CPD-15766"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -359.84,
        "deltagerr": 1.64,
        "formula": "C16H24N2O13P2",
        "id": "cpd09198",
        "inchikey": "ANSAJFYVUGUZQP-QEHJDLSMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "dTDP-beta-L-rhodinose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:13.79;1:20:3.18;1:24:1.74;1:33:14.41",
        "pkb": "1:3:-3.97;1:13:-3.24;1:17:-5.06;1:27:-4.49;1:33:-3.15",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CC[C@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl ecgonine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2beta-carbomethoxy-3beta-tropine; Ecgonine methyl ester; Methyl ecgonine; ecgonine methyl ester; methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; methyl ecgonine",
            "AlgaGEM: S_Ecgonine_32_methyl_32_ester_c",
            "BiGG: egme",
            "KEGG: C12448",
            "MetaCyc: CPD-9777",
            "PlantCyc: CPD-9777"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18NO3",
        "id": "cpd09199",
        "inchikey": "QIQNNBXHAYSQRY-UYXSQOIJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Methyl ecgonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.60",
        "pkb": "1:4:9.04;1:10:-2.98;1:13:-7.39",
        "smiles": "COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudoecgonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudoecgonine",
            "BiGG: pecgon",
            "KEGG: C12449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15NO3",
        "id": "cpd09200",
        "inchikey": "PHMBVCPLDPDESM-GHNGIAPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Pseudoecgonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.87;1:12:3.48",
        "pkb": "1:4:9.69;1:10:-2.98",
        "smiles": "C[NH+]1C2CCC1[C@H](C(=O)[O-])[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudoecgonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudoecgonyl-CoA",
            "BiGG: pecgoncoa",
            "KEGG: C12450"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H46N8O18P3S",
        "id": "cpd09201",
        "inchikey": "LWFFRRDSDGEAQK-ZSCOKQQMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 931.0,
        "name": "Pseudoecgonyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46;1:52:8.92",
        "smiles": "C[NH+]1C2CCC1[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fridamycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Fridamycin E",
            "KEGG: C12451"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -74.96,
        "deltagerr": 3.97,
        "formula": "C19H15O7",
        "id": "cpd09202",
        "inchikey": "MVEDBMGRQONWSQ-LJQANCHMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Fridamycin E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.45;1:22:7.81;1:24:14.97;1:25:3.24",
        "pkb": "1:19:-8.32;1:20:-7.49;1:21:-5.64;1:22:-5.69;1:24:-2.97",
        "smiles": "C[C@](O)(CC(=O)[O-])Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetyltropine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetyltropine; Acetyltropine",
            "AlgaGEM: S_Acetyltropine_c",
            "AraGEM: S_Acetyltropine_c",
            "KEGG: C12452",
            "Maize_C4GEM: S_Acetyltropine_c",
            "iRS1563: M_C12452_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18NO2",
        "id": "cpd09203",
        "inchikey": "MDIDMOWWLBGYPG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Acetyltropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:9.39;1:12:-7.09",
        "smiles": "CC(=O)OC1CC2CCC(C1)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylpseudotropine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylpseudotropine",
            "AlgaGEM: S_Acetylpseudotropine_c",
            "AraGEM: S_Acetylpseudotropine_c",
            "KEGG: C12453",
            "Maize_C4GEM: S_Acetylpseudotropine_c",
            "iRS1563: M_C12453_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18NO2",
        "id": "cpd09204",
        "inchikey": "MDIDMOWWLBGYPG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Acetylpseudotropine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:9.39;1:13:-7.09",
        "smiles": "CC(=O)OC1CC2CCC(C1)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anatalline",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-(2,4-piperidindiyl)dipyridin; 3-(2-pyridin-3-ylpiperidin-4-yl)pyridine; Anatalline; anatalline",
            "KEGG: C12454",
            "MetaCyc: CPD-21444"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 263.09,
        "deltagerr": 2.65,
        "formula": "C15H18N3",
        "id": "cpd09205",
        "inchikey": "COWQBMIVVHLMNO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Anatalline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:8.97;1:11:3.15;1:15:5.41",
        "smiles": "c1cncc(C2CC[NH2+]C(c3cccnc3)C2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Aminopentanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-amino-5-oxopentane; 5-Aminopentanal; 5-aminopentanal",
            "AraCyc: CPD-12763",
            "CornCyc: CPD-12763",
            "KEGG: C12455",
            "MaizeCyc: CPD-12763",
            "MetaCyc: CPD-12763"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 83.8,
        "deltagerr": 0.44,
        "formula": "C5H12NO",
        "id": "cpd09206",
        "inchikey": "SZBGXBOFCGNPEU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "5-Aminopentanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.85",
        "pkb": "1:1:-6.95;1:7:10.17",
        "smiles": "[NH3+]CCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dimethylallyl-4-hydroxyphenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dimethylallyl-4-hydroxyphenylpyruvate; 3-[4-Hydroxy-3-(2-methylprop-1-en-1-yl)phenyl]-2-oxopropanoate; 3-[4-hydroxy- 3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoate; 3-dimethylallyl-4-hydroxyphenylpyruvate; 4-hydroxy-3-prenylphenylpyruvate",
            "KEGG: C12456",
            "MetaCyc: CPD-15467"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 44.56,
        "deltagerr": 1.09,
        "formula": "C14H15O4",
        "id": "cpd09207",
        "inchikey": "VRMYGSOHQOAIFX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "3-Dimethylallyl-4-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.30;1:13:2.93;1:16:16.13",
        "pkb": "1:8:-6.01;1:18:-9.76",
        "smiles": "CC(C)=CCc1cc(CC(=O)C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dimethylallyl-4-hydroxymandelic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dimethylallyl-4-hydroxymandelic acid; 3-dimethylallyl-4-hydroxymandelate; 4-hydroxy-3-prenylmandelate",
            "KEGG: C12457",
            "MetaCyc: CPD-15502"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 34.22,
        "deltagerr": 0.98,
        "formula": "C13H15O4",
        "id": "cpd09208",
        "inchikey": "VBHJEUYYPUPECH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "3-Dimethylallyl-4-hydroxymandelic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.27;1:13:3.74;1:17:13.69",
        "pkb": "1:8:-6.01;1:17:-4.11",
        "smiles": "CC(C)=CCc1cc(C(O)C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dimethylallyl-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dimethylallyl-4-hydroxybenzoate; 3-dimethylallyl-4-hydroxybenzoate; 4-hydroxy-3-prenylbenzoate",
            "KEGG: C12458",
            "MetaCyc: CPD-15423"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 51.41,
        "deltagerr": 0.97,
        "formula": "C12H13O3",
        "id": "cpd09209",
        "inchikey": "LBSJJNAMGVDGCU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "3-Dimethylallyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.48;1:15:4.35",
        "pkb": "1:10:-6.11",
        "smiles": "CC(C)=CCc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dimethylallyl-4-hydroxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dimethylallyl-4-hydroxybenzaldehyde",
            "KEGG: C12459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.37,
        "deltagerr": 1.06,
        "formula": "C12H14O2",
        "id": "cpd09210",
        "inchikey": "XHFURSFUHFDPTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "3-Dimethylallyl-4-hydroxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.13",
        "pkb": "1:3:-7.10;1:10:-7.48",
        "smiles": "CC(C)=CCc1cc(C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Amino-4,7-dihydroxy-8-methylcoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-4,7-dihydroxy-8-methylcoumarin",
            "KEGG: C12466"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.58,
        "deltagerr": 2.08,
        "formula": "C10H8NO4",
        "id": "cpd09211",
        "inchikey": "RYDWGVPXXFYEQD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "3-Amino-4,7-dihydroxy-8-methylcoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:5.95;1:14:8.38",
        "pkb": "1:11:-6.76;1:14:-7.23;1:15:-2.65",
        "smiles": "Cc1c(O)ccc2c([O-])c(N)c(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Amino-4,7-dihydroxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-4,7-dihydroxycoumarin; 3-amino-4,7-dihydroxy-coumarin",
            "KEGG: C12468",
            "MetaCyc: CPD-15422"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.95,
        "deltagerr": 2.03,
        "formula": "C9H6NO4",
        "id": "cpd09212",
        "inchikey": "QVNNPTBCHMRANE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "3-Amino-4,7-dihydroxycoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:5.76;1:13:7.97",
        "pkb": "1:10:-6.84;1:13:-7.25;1:14:-2.66",
        "smiles": "Nc1c([O-])c2ccc(O)cc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Amino-4,7-dihydroxy-8-chlorocoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-4,7-dihydroxy-8-chlorocoumarin",
            "KEGG: C12469"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -87.61,
        "deltagerr": 2.66,
        "formula": "C9H4ClNO4",
        "id": "cpd09213",
        "inchikey": "IUKNBHUPGHNINH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "3-Amino-4,7-dihydroxy-8-chlorocoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:5.14;1:14:6.58",
        "pkb": "1:10:-7.09;1:13:-2.68;1:14:-8.01",
        "smiles": "Nc1c([O-])c2ccc([O-])c(Cl)c2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorobiocic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorobiocic acid; clorobiocic acid",
            "KEGG: C12471",
            "MetaCyc: CPD-15512"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -106.44,
        "deltagerr": 3.22,
        "formula": "C21H16ClNO6",
        "id": "cpd09214",
        "inchikey": "GQENLIMEQYDTDJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Chlorobiocic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.25;1:15:14.65;1:26:5.10;1:28:6.55",
        "pkb": "1:3:-6.93;1:10:-6.49;1:26:-7.11;1:28:-8.01",
        "smiles": "CC(C)=CCc1cc(C(=O)Nc2c([O-])c3ccc([O-])c(Cl)c3oc2=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novclobiocin 105",
        "abstract_compound": null,
        "aliases": [
            "Name: Novclobiocin 105",
            "KEGG: C12472"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -238.71,
        "deltagerr": 3.16,
        "formula": "C28H29ClNO10",
        "id": "cpd09215",
        "inchikey": "PVBGAGFRLSUWAK-CXTNQITHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "Novclobiocin 105",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.24;1:15:14.98;1:21:12.19;1:24:14.39;1:27:13.15;1:38:5.15",
        "pkb": "1:10:-6.49;1:16:-5.42;1:19:-4.31;1:21:-3.95;1:24:-3.68;1:27:-3.68;1:38:-7.11",
        "smiles": "CC(C)=CCc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(Cl)c3oc2=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novclobiocin 104",
        "abstract_compound": null,
        "aliases": [
            "Name: Novclobiocin 104",
            "KEGG: C12473"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -224.06,
        "deltagerr": 3.24,
        "formula": "C29H31ClNO10",
        "id": "cpd09216",
        "inchikey": "FLWNVTUDIWPFJL-ZJTSJXPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "Novclobiocin 104",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.24;1:15:14.72;1:26:5.15;1:34:12.26;1:37:13.82",
        "pkb": "1:10:-6.49;1:26:-7.11;1:28:-5.45;1:32:-4.55;1:34:-3.95;1:37:-3.68;1:40:-3.93",
        "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novobiocic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2,7-dihydroxy-8-methyl-4-oxo-4H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide; Novobiocic acid; novobiocic acid",
            "KEGG: C12474",
            "MetaCyc: CPD-15415"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.41,
        "deltagerr": 2.77,
        "formula": "C22H20NO6",
        "id": "cpd09217",
        "inchikey": "NMCFFEJWADWZTI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Novobiocic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.00;1:15:14.65;1:26:5.60;1:28:8.61",
        "pkb": "1:3:-6.92;1:10:-6.49;1:26:-6.91;1:28:-7.23",
        "smiles": "CC(C)=CCc1cc(C(=O)Nc2c([O-])c3ccc(O)c(C)c3oc2=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desmethyldescarbamoylnovobiocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Desmethyldescarbamoylnovobiocin; N-{7-[(6-deoxy-5-methyl-?-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide; demethyldecarbamoyl novobiocin",
            "KEGG: C12475",
            "MetaCyc: CPD-15420"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -234.98,
        "deltagerr": 3.15,
        "formula": "C29H32NO10",
        "id": "cpd09218",
        "inchikey": "ZCIRPBAEIIAERP-ZJTSJXPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.0,
        "name": "Desmethyldescarbamoylnovobiocin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.24;1:15:14.98;1:21:12.19;1:24:14.39;1:27:13.15;1:38:5.51",
        "pkb": "1:10:-6.49;1:16:-5.37;1:19:-4.30;1:21:-3.95;1:24:-3.68;1:27:-3.68;1:38:-6.95",
        "smiles": "CC(C)=CCc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Descarbamoylnovobiocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Descarbamoylnovobiocin; decarbamoylnovobiocin",
            "KEGG: C12476",
            "MetaCyc: CPD-15419"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -220.33,
        "deltagerr": 3.23,
        "formula": "C30H34NO10",
        "id": "cpd09219",
        "inchikey": "UZHGFJZFJRMSOS-NANZAVOOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Descarbamoylnovobiocin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.24;1:15:14.72;1:26:5.51;1:34:12.26;1:37:13.82",
        "pkb": "1:10:-6.49;1:26:-6.95;1:28:-5.41;1:32:-4.55;1:34:-3.95;1:37:-3.68;1:40:-3.93",
        "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylpyrrole-2,4-dicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylpyrrole-2,4-dicarboxylic acid",
            "KEGG: C12477"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -81.83,
        "deltagerr": 0.91,
        "formula": "C7H5NO4",
        "id": "cpd09220",
        "inchikey": "DVIKMLHVAWYDMS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "3-Methylpyrrole-2,4-dicarboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.98;1:8:3.71;1:10:3.08",
        "pkb": "",
        "smiles": "Cc1c(C(=O)[O-])c[nH]c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumeroic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumeroic acid",
            "KEGG: C12478"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -168.88,
        "deltagerr": 2.9,
        "formula": "C17H12N2O7",
        "id": "cpd09221",
        "inchikey": "DBCRBUVJYHSJEQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Coumeroic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.97;1:16:5.69;1:17:8.36;1:19:16.16;1:25:3.33",
        "pkb": "1:14:-7.20;1:15:-8.66;1:16:-6.94;1:17:-7.23",
        "smiles": "Cc1c(C(=O)[O-])c[nH]c1C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumermic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumermic acid",
            "KEGG: C12479"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -212.6,
        "deltagerr": 4.91,
        "formula": "C27H19N3O10",
        "id": "cpd09222",
        "inchikey": "KUACUXAJPDYURP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "Coumermic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.99;1:7:14.06;1:10:14.84;1:35:8.06;1:38:8.66;1:39:5.91;1:40:5.31",
        "pkb": "1:35:-7.23;1:37:-7.35;1:38:-7.23;1:39:-6.90;1:40:-6.91",
        "smiles": "Cc1c(C(=O)Nc2c([O-])c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumermycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumermycin D",
            "KEGG: C12480"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -430.44,
        "deltagerr": 5.9,
        "formula": "C43H47N3O18",
        "id": "cpd09223",
        "inchikey": "MDWKFXALIRELND-UYUGCTTCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "Coumermycin D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:13.04;1:10:13.67;1:39:5.82;1:40:5.21;1:48:12.45;1:49:14.18;1:61:11.92;1:62:15.10",
        "pkb": "1:39:-6.95;1:40:-6.95;1:48:-3.95;1:49:-3.68;1:61:-3.95;1:62:-3.68",
        "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4c[nH]c(C(=O)Nc5c([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-5-dimethyl-L-lyxose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-O-demethyl-beta-L-noviose; dTDP-5,5-di-C-methyl-beta-L-lyxose; dTDP-5-dimethyl-L-lyxose; dTDP-5-methyl-beta-L-rhamnose; dTDP-beta-L-noviose",
            "KEGG: C12481",
            "MetaCyc: CPD-15496"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -418.16,
        "deltagerr": 1.5,
        "formula": "C17H26N2O15P2",
        "id": "cpd09224",
        "inchikey": "DVDRTBMEUQUIJJ-FNTRQBMGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "dTDP-5-dimethyl-L-lyxose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.96;1:16:13.99;1:20:3.18;1:24:1.73;1:30:12.19;1:33:14.79;1:35:13.12",
        "pkb": "1:11:-4.31;1:16:-3.24;1:30:-3.96;1:33:-3.68;1:35:-3.68",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Boric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Boric acid; H3BO3; borate",
            "AraCyc: BORATE",
            "CornCyc: BORATE",
            "EcoCyc: BORATE",
            "KEGG: C12486",
            "MetaCyc: BORATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3BO3",
        "id": "cpd09225",
        "inchikey": "KGBXLFKZBHKPEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Boric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:8.70;1:3:12.11;1:4:15.79",
        "pkb": "1:2:-5.35;1:3:-5.35;1:4:-5.35",
        "smiles": "OB(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butenafine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Butenafine hydrochloride",
            "KEGG: C12490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.29,
        "deltagerr": 2.9,
        "formula": "C23H28ClN",
        "id": "cpd09227",
        "inchikey": "LJBSAUIFGPSHCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Butenafine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:12:9.06",
        "smiles": "C[NH+](Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrrolnitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-4-(3-chloro-2-nitrophenyl)pyrrole; Pyroace; Pyrrolnitrin; pyrrolnitrin",
            "KEGG: C12491",
            "MetaCyc: CPD-12776"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H6Cl2N2O2",
        "id": "cpd09228",
        "inchikey": "QJBZDBLBQWFTPZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Pyrrolnitrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:15.06",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nateglinide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nateglinide",
            "KEGG: C12508"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 189.82,
        "deltagerr": 1.91,
        "formula": "C19H26NO3",
        "id": "cpd09230",
        "inchikey": "OELFLUMRDSZNSF-BRWVUGGUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Nateglinide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.00;1:12:14.28",
        "pkb": "1:15:-1.05",
        "smiles": "CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eplerenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Eplerenone",
            "KEGG: C12512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H30O6",
        "id": "cpd09231",
        "inchikey": "JUKPWJGBANNWMW-VWBFHTRKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Eplerenone",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.44",
        "pkb": "1:3:-4.18;1:23:-6.81;1:25:-7.41;1:28:-5.19",
        "smiles": "COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyriditol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyriditol; Pyrithioxine dihydrochloride; Pyrithioxine hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20N2O4S2",
        "id": "cpd09232",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Pyriditol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "5alpha-Androstan-3beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-alpha-androstan-3beta,17beta-diol; 5alpha-Androstan-3beta,17beta-diol",
            "KEGG: C12525",
            "MetaCyc: ALPHA-ANDROSTAN-3BETA17BETA-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd09234",
        "inchikey": "CBMYJHIOYJEBSB-YSZCXEEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "5alpha-Androstan-3beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.30;1:21:19.38",
        "pkb": "1:19:-1.48;1:21:-0.76",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tazarotene",
        "abstract_compound": null,
        "aliases": [
            "Name: Tazarotene",
            "KEGG: C12531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.55,
        "deltagerr": 5.13,
        "formula": "C21H21NO2S",
        "id": "cpd09235",
        "inchikey": "OGQICQVSFDPSEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Tazarotene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:1.23;1:9:-6.94",
        "smiles": "CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamonomethoxine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamonomethoxine; sulfamonomethoxine",
            "KEGG: C12540",
            "MetaCyc: CPD-21033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12N4O3S",
        "id": "cpd09236",
        "inchikey": "WMPXPUYPYQKQCX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Sulfamonomethoxine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:7.15",
        "pkb": "1:7:1.85;1:13:3.53;1:15:-6.22",
        "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxetacaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxetacaine; Oxethazaine",
            "KEGG: C12552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 395.41,
        "deltagerr": 5.17,
        "formula": "C28H41N3O3",
        "id": "cpd09237",
        "inchikey": "FTLDJPRFCGDUFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "Oxetacaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.59",
        "pkb": "1:1:5.78;1:18:-2.54;1:33:-2.83;1:34:-3.48",
        "smiles": "CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium acetate",
            "KEGG: C12554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.07,
        "deltagerr": 0.2,
        "formula": "C2H3KO2",
        "id": "cpd09238",
        "inchikey": "SCVFZCLFOSHCOH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Potassium acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:4.54;2:1:3.09",
        "pkb": "",
        "smiles": "CC(=O)[O-].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefepime hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefepime dihydrochloride; Cefepime hydrochloride",
            "KEGG: C12557"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26Cl2N6O6S2",
        "id": "cpd09239",
        "inchikey": "LRAJHPGSGBRUJN-OMIVUECESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "Cefepime hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-7.00;2:1:-7.00;3:1:15.70;4:7:11.59;4:9:11.15;4:23:2.82;4:30:16.64",
        "pkb": "3:1:-1.80;4:20:3.62;4:21:-1.62;4:30:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.O.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saquinavir mesilate",
        "abstract_compound": null,
        "aliases": [
            "Name: Saquinavir mesilate; Saquinavir mesylate",
            "KEGG: C12560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.78,
        "deltagerr": 6.13,
        "formula": "C39H54N6O8S",
        "id": "cpd09240",
        "inchikey": "IRHXGOXEBNJUSN-YOXDLBRISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 765.0,
        "name": "Saquinavir mesilate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.61;2:10:15.43;2:14:14.24;2:19:13.61;2:29:14.95;2:36:16.02",
        "pkb": "2:1:8.47;2:14:-3.15;2:38:1.51",
        "smiles": "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aripiprazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Aripiprazole",
            "KEGG: C12564"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 290.73,
        "deltagerr": 3.75,
        "formula": "C23H28Cl2N3O2",
        "id": "cpd09241",
        "inchikey": "CEUORZQYGODEFX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Aripiprazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.51",
        "pkb": "1:10:-4.17;1:11:-4.84;1:16:7.46;1:19:-5.38",
        "smiles": "O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium oxide",
            "KEGG: C12567"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2MgO",
        "id": "cpd09242",
        "inchikey": "SIERWFVYDSKSDJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 41.0,
        "name": "Magnesium oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium hydroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium hydroxide",
            "KEGG: C12568"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2KO",
        "id": "cpd09243",
        "inchikey": "KWYUFKZDYYNOTN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Potassium hydroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium hydroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium hydroxide",
            "KEGG: C12569"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2NaO",
        "id": "cpd09244",
        "inchikey": "HEMHJVSKTPXQMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "Sodium hydroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pheniramine maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pheniramine maleate",
            "KEGG: C12574"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.82,
        "deltagerr": 2.13,
        "formula": "C20H23N2O4",
        "id": "cpd09245",
        "inchikey": "SSOXZAQUVINQSA-BTJKTKAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Pheniramine maleate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:3:2.85;2:7:5.72",
        "pkb": "1:6:3.57;1:16:9.48",
        "smiles": "C[NH+](C)CCC(c1ccccc1)c1ccccn1.O=C([O-])/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pheneturide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylphenacemide; Pheneturide",
            "KEGG: C12590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.93,
        "deltagerr": 1.12,
        "formula": "C11H14N2O2",
        "id": "cpd09246",
        "inchikey": "AJOQSQHYDOFIOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Pheneturide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.71",
        "pkb": "1:15:-7.54",
        "smiles": "CCC(C(=O)NC(N)=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emtricitabine",
        "abstract_compound": null,
        "aliases": [
            "Name: Emtricitabine",
            "KEGG: C12599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10FN3O3S",
        "id": "cpd09247",
        "inchikey": "XQSPYNMVSIKCOC-NTSWFWBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Emtricitabine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.29;1:14:18.68",
        "pkb": "1:5:-3.11;1:7:-4.89;1:12:1.74",
        "smiles": "Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenol red",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenol red; Phenolsulfonphthalein",
            "KEGG: C12600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H14O5S",
        "id": "cpd09248",
        "inchikey": "BELBBZDIHDAJOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Phenol red",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.16;1:15:9.76",
        "pkb": "1:14:-5.96;1:15:-5.96",
        "smiles": "O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium bicarbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium bicarbonate; Sodium hydrogencarbonate",
            "KEGG: C12603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -140.26,
        "deltagerr": 0.5,
        "formula": "CHNaO3",
        "id": "cpd09249",
        "inchikey": "UIIMBOGNXHQVGW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium bicarbonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.32;1:3:3.50;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novobiocin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Novobiocin sodium",
            "KEGG: C12609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.39,
        "deltagerr": 3.32,
        "formula": "C31H35N2NaO11",
        "id": "cpd09250",
        "inchikey": "WWPRGAYLRGSOSU-RNROJPEYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Novobiocin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:5.51;1:15:14.48;1:23:12.32;1:38:15.20;1:40:8.24;2:1:3.09",
        "pkb": "1:11:-6.95;1:13:-5.41;1:19:-4.55;1:23:-3.97;1:33:-3.93;1:40:-6.49",
        "smiles": "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfalene",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfalene; Sulfamethopyrazine",
            "KEGG: C12616"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N4O3S",
        "id": "cpd09251",
        "inchikey": "NMSAZOUOBFMJFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Sulfalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:5.91",
        "pkb": "1:3:-2.30;1:6:-7.31;1:16:1.98",
        "smiles": "COc1nccnc1[N-]S(=O)(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hcinnm",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(3-Hydroxyphenyl)prop-2-enoate; (2E)-3-(3-hydroxyphenyl)prop-2-enoate; 3-Coumaric acid; 3-coumarate; 3-hydroxy-trans-cinnamate; 3-hydroxycinnamate; 3-hydroxycinnamic acid; trans-3-Hydroxycinnamate",
            "BiGG: 3hcinnm",
            "EcoCyc: CPD-10797",
            "KEGG: C12621",
            "MetaCyc: CPD-10797",
            "PlantCyc: CPD-10797"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.09,
        "deltagerr": 0.74,
        "formula": "C9H7O3",
        "id": "cpd09252",
        "inchikey": "KKSDGJDHHZEWEP-SNAWJCMRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "3-Coumaric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.43;1:11:3.82",
        "pkb": "1:7:-5.97",
        "smiles": "O=C([O-])/C=C/c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cenchddd",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate; (2E)-3-(cis-5,6-Dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate; (2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate; 3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate; cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol; cis-3-(3-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol",
            "BiGG: cenchddd",
            "EcoCyc: CPD-13034",
            "KEGG: C12622",
            "MetaCyc: CPD-13034",
            "iAF1260: cenchddd"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.96,
        "deltagerr": 1.78,
        "formula": "C9H9O4",
        "id": "cpd09253",
        "inchikey": "AEUBLTTWYCDTGM-HZMPTLLJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.21;1:12:13.31;1:13:14.78",
        "pkb": "1:12:-3.46;1:13:-3.35",
        "smiles": "O=C([O-])/C=C/C1=CC=C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhcinnm",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(2,3-Dihydroxyphenyl)prop-2-enoate; (2E)-3-(2,3-dihydroxyphenyl)prop-2-enoate; 2,3-dihydroxy-trans-cinnamate; 2,3-dihydroxycinnamic acid; trans-2,3-Dihydroxycinnamate",
            "BiGG: dhcinnm",
            "EcoCyc: CPD-10796",
            "KEGG: C12623",
            "MetaCyc: CPD-10796"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.34,
        "deltagerr": 1.08,
        "formula": "C9H7O4",
        "id": "cpd09254",
        "inchikey": "SIUKXCMDYPYCLH-SNAWJCMRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "2,3-dihydroxicinnamic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.48;1:12:9.26;1:13:12.65",
        "pkb": "1:12:-6.37;1:13:-6.30",
        "smiles": "O=C([O-])/C=C/c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hkntd",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z,7E)-2-hydroxy-6-oxononatrienedioate; (2Z,4E,7E)-2-Hydroxy-6-oxonona-2,4,7-triene-1,9-dioate; (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate; 2-Hydroxy-6-ketononatrienedioate; 2-hydroxy-6-ketononatrienedioate; 2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate; 2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid; 2-hydroxy-6-oxonona-2,4,7-trienedioic acid; 2-hydroxy-6-oxononatrienedioate",
            "BiGG: hkntd",
            "EcoCyc: CPD0-2184",
            "KEGG: C12624",
            "MetaCyc: CPD0-2184",
            "iAF1260: hkntd"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -117.9,
        "deltagerr": 0.92,
        "formula": "C9H6O6",
        "id": "cpd09255",
        "inchikey": "WCJYZUFKKTYNLB-ARITWGJRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "2-Hydroxy-6-ketononatrienedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:11.60;1:12:2.75;1:14:3.54",
        "pkb": "1:5:-6.18;1:8:-7.41",
        "smiles": "O=C([O-])/C=C/C(=O)/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside); Biochanin A 7-O-beta-D-glucoside 6''-O-malonate; biochanin A 7-O-(6-O-malonyl-beta-D-glucoside); biochanin A-7-O-glucoside-6''-malonate",
            "KEGG: C12625",
            "MetaCyc: CPD-4564",
            "PlantCyc: CPD-4564",
            "SoyCyc: CPD-4564"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -367.15,
        "deltagerr": 3.17,
        "formula": "C25H23O13",
        "id": "cpd09256",
        "inchikey": "VRCBYTZZZFFKEN-RBZNUJCTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.28;1:19:12.20;1:22:14.74;1:23:13.21;1:29:3.37",
        "pkb": "1:10:-6.43;1:13:-5.49;1:15:-4.19;1:19:-3.95;1:22:-3.68;1:23:-3.65;1:37:-4.84",
        "smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferol 3-O-beta-D-galactoside; Kaempferol-3-O-galactoside; Trifolin; kaempferol 3-O-beta-D-galactoside; trifolin",
            "KEGG: C12626",
            "MetaCyc: CPD-7260",
            "PoplarCyc: CPD-7260",
            "SoyCyc: CPD-7260"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -296.08,
        "deltagerr": 3.29,
        "formula": "C21H19O11",
        "id": "cpd09257",
        "inchikey": "JPUKWEQWGBDDQB-DTGCRPNFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Trifolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:7.87;1:25:12.20;1:26:8.65;1:27:6.37;1:30:14.42;1:31:13.20;1:32:15.03",
        "pkb": "1:17:-4.40;1:22:-6.40;1:25:-3.95;1:26:-6.41;1:27:-7.70;1:30:-3.68;1:31:-3.65;1:32:-2.98",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhoifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(-L-rhamnopyranosyl)-beta-D-glucopyranoside; 7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one; Apigenin 7-O-neohesperidoside; Rhoifolin; Rhoifoloside; apigenin 7-O-neohesperidoside; rhoifolin; rhoifoloside",
            "AraCyc: APIGENIN-7-O-NEOHESPERIDOSIDE",
            "CornCyc: APIGENIN-7-O-NEOHESPERIDOSIDE",
            "KEGG: C12627",
            "MetaCyc: APIGENIN-7-O-NEOHESPERIDOSIDE",
            "PlantCyc: APIGENIN-7-O-NEOHESPERIDOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -388.77,
        "deltagerr": 4.26,
        "formula": "C27H30O14",
        "id": "cpd09258",
        "inchikey": "RPMNUQRUHXIGHK-DOVNQBDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Rhoifolin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:7.30;1:22:12.72;1:26:14.01;1:27:15.09;1:29:12.10;1:32:14.57;1:34:13.31;1:41:8.74",
        "pkb": "1:12:-6.43;1:22:-3.69;1:26:-3.65;1:27:-2.98;1:29:-3.95;1:32:-3.68;1:34:-3.61;1:41:-6.39",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitexin 2''-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-1,5-anhydro-2-O-(6-deoxy--L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol; 2''-O-Rhamnosylvitexin; Apigenin-8-C-glucoside-2'-rhamnoside; Vitexin 2''-O-beta-L-rhamnoside; Vitexin 2''-rhamnoside; vitexin 2''-O-beta-L-rhamnoside",
            "KEGG: C12628",
            "MetaCyc: VITEXIN-2-O-B-L-RHAMNOSIDE",
            "PlantCyc: VITEXIN-2-O-B-L-RHAMNOSIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -396.35,
        "deltagerr": 4.38,
        "formula": "C27H29O14",
        "id": "cpd09259",
        "inchikey": "LYGPBZVKGHHTIE-JZUNINQASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "Vitexin 2''-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.86;1:10:12.75;1:19:13.34;1:20:14.13;1:21:12.11;1:39:8.00;1:40:6.17;1:41:8.82",
        "pkb": "1:9:-3.65;1:10:-3.66;1:19:-3.61;1:20:-3.68;1:21:-3.95;1:39:-6.38;1:40:-7.79;1:41:-6.39",
        "smiles": "C[C@@H]1O[C@H](O[C@H]2[C@H](c3c([O-])cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoswertisin 2''-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-O-Rhamnosylisoswertisin; 7-O-Methylvitexin 2''-O-beta-L-rhamnoside; 7-O-methylvitexin 2''-O-beta-L-rhamnoside; Isoswertisin 2''-rhamnoside",
            "KEGG: C12629",
            "MetaCyc: 7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE",
            "PlantCyc: 7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -390.4,
        "deltagerr": 4.34,
        "formula": "C28H32O14",
        "id": "cpd09260",
        "inchikey": "HFUYHHROXLKXRR-FKTIEMRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "Isoswertisin 2''-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.58;1:9:15.09;1:10:12.74;1:19:13.32;1:20:14.04;1:21:12.11;1:39:7.29;1:41:8.74",
        "pkb": "1:8:-2.98;1:9:-3.65;1:10:-3.66;1:19:-3.61;1:20:-3.68;1:21:-3.95;1:39:-6.43;1:41:-6.39",
        "smiles": "COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scolymoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteolin 7-O-neohesperidoside; Scolymoside; Veronicastroside; luteolin 7-O-neohesperidoside; luteolin-7-rutinoside",
            "AraCyc: LUTEOLIN-7-O-NEOHESPERIDOSIDE",
            "CornCyc: LUTEOLIN-7-O-NEOHESPERIDOSIDE",
            "KEGG: C12630",
            "MetaCyc: LUTEOLIN-7-O-NEOHESPERIDOSIDE",
            "PlantCyc: LUTEOLIN-7-O-NEOHESPERIDOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -428.25,
        "deltagerr": 4.37,
        "formula": "C27H30O15",
        "id": "cpd09261",
        "inchikey": "SHPPXMGVUDNKLV-KMFFXDMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "Scolymoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.30;1:22:12.80;1:26:14.11;1:29:12.33;1:32:13.35;1:34:14.85;1:41:11.83;1:42:8.72",
        "pkb": "1:12:-6.43;1:22:-3.69;1:26:-3.65;1:29:-3.95;1:32:-3.68;1:34:-3.61;1:41:-6.72;1:42:-6.32",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-2,3-dihydrogenistein",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4',5,7-tetrahydroxyisoflavanone; 2,5,7,4'-tetrahydroxyisoflavanone; 2-Hydroxy-2,3-dihydrogenistein; 2-hydroxy-2,3-dihydrogenistein; 2-hydroxyisoflavanone naringenin",
            "AraCyc: CPD-3161",
            "CornCyc: CPD-3161",
            "KEGG: C12631",
            "MetaCyc: CPD-3161",
            "PlantCyc: CPD-3161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.06,
        "deltagerr": 2.69,
        "formula": "C15H12O6",
        "id": "cpd09262",
        "inchikey": "UQOJAGBSKPHQOG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "2-Hydroxy-2,3-dihydrogenistein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.73;1:12:9.17;1:13:7.79;1:20:9.76;1:21:11.77",
        "pkb": "1:10:-5.06;1:11:-8.07;1:12:-5.07;1:13:-6.38;1:20:-5.96;1:21:-4.26",
        "smiles": "O=C1c2c(O)cc(O)cc2OC(O)C1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteolin 7-O-beta-D-diglucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]; Luteolin 7-O-beta-D-diglucuronide; luteolin 7-O-[beta-D-glucosyluronate-(1->2)-beta-D-glucuronide]; luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]; luteolin 7-O-beta-D-diglucuronide",
            "AraCyc: LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE",
            "CornCyc: LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE",
            "KEGG: C12632",
            "MetaCyc: LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE",
            "PlantCyc: LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -550.92,
        "deltagerr": 4.34,
        "formula": "C27H24O18",
        "id": "cpd09263",
        "inchikey": "PBBVWJQPAZYQDB-DBFWEQBMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.0,
        "name": "Luteolin 7-O-beta-D-diglucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.30;1:19:19.40;1:29:12.58;1:41:8.72;1:42:3.22;1:44:2.60;1:45:11.95",
        "pkb": "1:12:-6.43;1:29:-3.95;1:41:-6.72;1:45:-6.32",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laricitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-O-Methylmyricetin; 3'-O-methylmyricetin; Laricitrin; laricitrin",
            "AraCyc: CPD-8605",
            "BrachyCyc: CPD-8605",
            "KEGG: C12633",
            "MaizeCyc: CPD-8605",
            "MetaCyc: CPD-8605"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -201.91,
        "deltagerr": 2.91,
        "formula": "C16H11O8",
        "id": "cpd09264",
        "inchikey": "CFYMYCCYMJIYAB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Laricitrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:10.17;1:18:13.18;1:21:8.88;1:23:6.38;1:24:7.89",
        "pkb": "1:10:-5.57;1:17:-6.08;1:18:-5.86;1:19:-4.80;1:21:-4.02;1:22:-8.88;1:23:-7.70;1:24:-6.40",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoraflavonoloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside; Kaempferol 3-O-beta-D-sophoroside; Kaempferol-3-O-beta-D-sophoroside; Sophoraflavonoloside",
            "KEGG: C12634"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -454.56,
        "deltagerr": 4.43,
        "formula": "C27H29O16",
        "id": "cpd09265",
        "inchikey": "LKZDFKLGDGSGEO-UJECXLDQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Sophoraflavonoloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.71;1:11:14.83;1:20:13.29;1:21:14.09;1:22:12.09;1:36:6.37;1:37:7.87;1:43:8.65",
        "pkb": "1:9:-3.69;1:11:-3.65;1:20:-3.65;1:21:-3.68;1:22:-3.95;1:36:-7.70;1:37:-6.40;1:43:-6.41",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferol 3-sophorotrioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside; Kaempferol 3-sophorotrioside",
            "KEGG: C12635"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -613.04,
        "deltagerr": 5.75,
        "formula": "C33H39O21",
        "id": "cpd09266",
        "inchikey": "MGAFCXOXRHSKIA-MEBVLIOMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.0,
        "name": "Kaempferol 3-sophorotrioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.13;1:11:14.36;1:21:12.65;1:33:13.79;1:34:12.08;1:51:8.64;1:53:7.87;1:54:6.37",
        "pkb": "1:9:-3.69;1:11:-3.65;1:21:-3.69;1:33:-3.68;1:34:-3.95;1:51:-6.41;1:53:-6.40;1:54:-7.70",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside]; Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]",
            "KEGG: C12636"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -635.49,
        "deltagerr": 6.12,
        "formula": "C42H45O23",
        "id": "cpd09267",
        "inchikey": "LFLDSGWMOQHQIG-WRICPQPISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside]",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.76;1:21:13.25;1:33:14.00;1:34:12.13;1:45:9.47;1:62:8.59;1:64:7.86;1:65:6.37",
        "pkb": "1:9:-3.69;1:21:-3.69;1:33:-3.68;1:34:-3.95;1:45:-5.95;1:62:-6.41;1:64:-6.40;1:65:-7.70",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc([O-])cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]",
            "KEGG: C12637"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 4.41,
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        "id": "cpd09268",
        "inchikey": "NKFZLEYLWAFYEH-CJNLAGEVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.35;1:17:12.88;1:19:12.34;1:20:13.75;1:38:8.66;1:40:6.37;1:41:7.87;1:42:11.81",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3-O-malonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3-O-(6-O-malonyl-beta-D-glucoside); Quercetin 3-O-malonylglucoside; Quercetin-3-O-(6''-malonylglucoside)",
            "KEGG: C12638"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 3.42,
        "formula": "C24H20O15",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 549.0,
        "name": "Quercetin 3-O-malonylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.42;1:10:14.74;1:11:13.24;1:17:3.49;1:35:8.66;1:37:7.87;1:38:6.37;1:39:11.84",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercimeritrin",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd09270",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 463.0,
        "name": "Quercimeritrin",
        "notes": null,
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        "source": "Orphan"
    },
    {
        "abbreviation": "Bisdemalonylsalvianin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisdemalonylsalvianin; Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside; bisdemalonylsalvianin; pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D glucoside",
            "AraCyc: CPD-7140",
            "CornCyc: CPD-7140",
            "KEGG: C12640",
            "MetaCyc: CPD-7140",
            "PlantCyc: CPD-7140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 755.0,
        "name": "Bisdemalonylsalvianin",
        "notes": [
            "GC",
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        ],
        "pka": "1:13:11.88;1:20:12.84;1:21:14.22;1:45:12.37;1:47:8.31;1:48:6.66;1:50:13.65;1:54:9.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Monodemalonylsalvianin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'''-Demalonylsalvianin; 4'''-demalonylsalvianin; Monodemalonylsalvianin; monodemalonylsalvianin; pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)",
            "AraCyc: CPD-7141",
            "CornCyc: CPD-7141",
            "KEGG: C12641",
            "MetaCyc: CPD-7141",
            "PlantCyc: CPD-7141"
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 840.0,
        "name": "Monodemalonylsalvianin",
        "notes": [
            "GC",
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        ],
        "pka": "1:13:11.91;1:20:12.89;1:45:12.40;1:47:8.31;1:48:6.66;1:50:13.94;1:54:9.27;1:60:3.32",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside); pelargonidin-3-O-(6\"-O-malonyl-beta-D-glucoside); pelargonidin-3-O-(6-O-malonyl-beta-D-glucoside)",
            "AraCyc: CPD-7149",
            "BrachyCyc: CPD-7149",
            "CornCyc: CPD-7149",
            "KEGG: C12642",
            "MetaCyc: CPD-7149"
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        "charge": -1,
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        "linked_compound": null,
        "mass": 516.0,
        "name": "Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)",
        "notes": [
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        "pka": "1:22:12.20;1:24:6.40;1:25:8.45;1:26:7.54;1:29:14.74;1:30:13.21;1:36:3.30",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin-3-(6'-malonylglucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-(6'-O-malonylglucoside); Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside); Cyanidin-3-(6'-malonylglucoside); cyanidin 3-(6'-malonylglucoside); cyanidin 3-O-(6\"-O-malonyl)-beta-glucoside",
            "KEGG: C12643",
            "MetaCyc: CPD-16542"
        ],
        "charge": -1,
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        "mass": 532.0,
        "name": "Cyanidin-3-(6'-malonylglucoside)",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-O-rutinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-rutinoside; pelargonidin-3-O-rhamnoglucoside; pelargonidin-3-O-rutinoside",
            "AraCyc: CPD-7144",
            "BrachyCyc: CPD-7144",
            "CornCyc: CPD-7144",
            "KEGG: C12644",
            "MetaCyc: CPD-7144"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 577.0,
        "name": "Pelargonidin 3-O-rutinoside",
        "notes": [
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        "pka": "1:21:6.40;1:24:11.94;1:25:8.45;1:26:7.54;1:29:14.80;1:31:13.19;1:36:12.49;1:39:13.93",
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    {
        "abbreviation": "Pelargonidin 3-rutinoside-5-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside; Pelargonidin 3-rutinoside-5-glucopyranoside; pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside",
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            "BrachyCyc: CPD-7148",
            "CornCyc: CPD-7148",
            "KEGG: C12645",
            "MetaCyc: CPD-7148"
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        "charge": 0,
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        "mass": 739.0,
        "name": "Pelargonidin 3-rutinoside-5-glucopyranoside",
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        "pka": "1:24:11.79;1:25:8.37;1:26:6.66;1:29:14.38;1:36:12.70;1:39:13.92;1:48:12.26;1:49:13.48",
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        "source": "Primary Database"
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    {
        "abbreviation": "Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside; Cyanidin 3-rutinoside 5-glucoside; a cyanidin-3-O-rutinoside-5-O-beta-D-glucoside; cyanidin 3-rutinoside-5-glucoside; cyanidin-3-O-rutinoside-5-O-beta-D-glucoside",
            "KEGG: C12646",
            "MetaCyc: CPD-15002"
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        "charge": 0,
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        "mass": 755.0,
        "name": "Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside",
        "notes": [
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        "pka": "1:24:12.35;1:25:7.99;1:26:6.65;1:29:14.21;1:36:11.95;1:48:12.77;1:49:13.64;1:53:11.41",
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    },
    {
        "abbreviation": "Salvianin",
        "abstract_compound": null,
        "aliases": [
            "Name: Salvianin; pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O--(4,6-di-O-malonyl-beta-D-glucoside); salvianin",
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            "CornCyc: CPD-7142",
            "KEGG: C12647",
            "MetaCyc: CPD-7142",
            "PlantCyc: CPD-7142"
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        "charge": -2,
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        "mass": 925.0,
        "name": "Salvianin",
        "notes": [
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        "pka": "1:13:11.95;1:20:12.44;1:45:12.94;1:47:8.31;1:48:6.66;1:54:9.27;1:60:2.94;1:66:3.54",
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    },
    {
        "abbreviation": "Citric acid monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Citric acid monohydrate; citric acid monohydrate",
            "KEGG: C12649",
            "MetaCyc: CPD0-2621"
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        "charge": -3,
        "comprised_of": null,
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        "mass": 189.0,
        "name": "Citric acid monohydrate",
        "notes": [
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            "EQU"
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        "pka": "1:1:15.70;2:5:13.92;2:8:3.05;2:10:4.67;2:12:5.39",
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        "smiles": "O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capecitabine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4- pyrimidinyl)-carbamic acid pentyl ester; (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester; Capecitabine",
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        "charge": 0,
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        "deltagerr": 10000000.0,
        "formula": "C15H22FN3O6",
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        "linked_compound": null,
        "mass": 359.0,
        "name": "Capecitabine",
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        "pka": "1:7:14.09;1:8:12.59;1:17:8.63",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylpropanolamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenylpropanolamine hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13NO",
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        "mass": 151.0,
        "name": "Phenylpropanolamine hydrochloride",
        "notes": null,
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        "source": "Orphan"
    },
    {
        "abbreviation": "Paramethasone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Paramethasone acetate",
            "KEGG: C12656"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H31FO6",
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        "linked_compound": null,
        "mass": 434.0,
        "name": "Paramethasone acetate",
        "notes": [
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        "pka": "1:9:15.34;1:17:14.69;1:20:12.47;1:24:16.28",
        "pkb": "1:17:-2.85;1:20:-3.90;1:25:-8.64;1:28:-6.38;1:31:-7.12",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pantethine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pantethine; pantethine",
            "KEGG: C12661",
            "MaizeCyc: CPDBWI-1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -263.11,
        "deltagerr": 3.13,
        "formula": "C22H42N4O8S2",
        "id": "cpd09283",
        "inchikey": "DJWYOLJPSHDSAL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.0,
        "name": "Pantethine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.36;1:9:15.04;1:12:14.62;1:13:12.38;1:22:15.63;1:26:15.91;1:33:12.98;1:34:16.29",
        "pkb": "1:12:-2.79;1:13:-3.81;1:33:-3.81;1:34:-2.79",
        "smiles": "CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Josamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Josamycin; Leucomycin A3; josamycin",
            "KEGG: C12662",
            "MetaCyc: CPD-15942"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H70NO15",
        "id": "cpd09284",
        "inchikey": "XJSFLOJWULLJQS-NGVXBBESSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Josamycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.71;1:22:13.82;1:28:16.97;1:39:18.36",
        "pkb": "1:3:-6.78;1:6:8.51;1:11:-3.78;1:15:-4.57;1:22:-3.33;1:30:-3.95;1:39:-1.33",
        "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prednisolone sodium succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Prednisolone sodium succinate",
            "KEGG: C12666"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -235.43,
        "deltagerr": 6.8,
        "formula": "C25H32NaO8",
        "id": "cpd09285",
        "inchikey": "HLHQSPQPHMOTMP-FKIWUUNWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Prednisolone sodium succinate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.40;1:16:14.87;1:17:16.27;1:29:3.66;1:33:12.61",
        "pkb": "1:16:-2.85;1:24:-5.04;1:26:-7.06;1:33:-3.84",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "QUOSP",
        "abstract_compound": null,
        "aliases": [
            "Name: Baimaside; QUOSP; Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside; Quercetin 3-O-sophoroside; Quercetin 3-beta-D-sophoroside; baimaside; quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside; quercetin 3-O-sophoroside; quercetin 3-o-sophoroside; quercetin diglucoside",
            "KEGG: C12667",
            "MetaCyc: CPD-14849"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -494.04,
        "deltagerr": 4.54,
        "formula": "C27H29O17",
        "id": "cpd09286",
        "inchikey": "RDUAJIJVNHKTQC-UJECXLDQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.0,
        "name": "QUOSP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.88;1:11:14.34;1:21:13.75;1:22:12.34;1:41:7.87;1:42:8.66;1:43:6.37;1:44:11.81",
        "pkb": "1:9:-3.69;1:11:-3.65;1:21:-3.68;1:22:-3.95;1:41:-6.40;1:42:-6.74;1:43:-7.70;1:44:-6.32",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3-sophorotrioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside; Quercetin 3-sophorotrioside; quercetin 3-O-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside; quercetin triglucoside",
            "KEGG: C12668",
            "MetaCyc: CPD-14850"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -652.52,
        "deltagerr": 5.84,
        "formula": "C33H39O22",
        "id": "cpd09287",
        "inchikey": "IQBMWEYFKNVACH-MEBVLIOMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "Quercetin 3-sophorotrioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.81;1:21:13.27;1:33:14.00;1:34:12.33;1:52:7.87;1:53:8.66;1:54:6.37;1:55:11.81",
        "pkb": "1:9:-3.69;1:21:-3.69;1:33:-3.68;1:34:-3.95;1:52:-6.40;1:53:-6.74;1:54:-7.70;1:55:-6.32",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tegafur",
        "abstract_compound": null,
        "aliases": [
            "Name: Tegafur",
            "BiGG: tega",
            "JP_Creinhardtii_MSB: M_tega_c; M_tega_e",
            "KEGG: C12673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.38,
        "deltagerr": 1.69,
        "formula": "C8H9FN2O3",
        "id": "cpd09288",
        "inchikey": "WFWLQNSHRPWKFK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Tegafur",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.08",
        "pkb": "1:2:-4.25;1:13:-7.82",
        "smiles": "O=c1[nH]c(=O)n(C2CCCO2)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzylhydrochlorothiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzylhydrochlorothiazide",
            "KEGG: C12675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14ClN3O4S2",
        "id": "cpd09289",
        "inchikey": "BWSSMIJUDVUASQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Benzylhydrochlorothiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.82;1:16:9.06;1:20:9.77",
        "pkb": "1:9:-3.04",
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acrinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Acrinol; Ethacridine lactate",
            "KEGG: C12677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 196.17,
        "deltagerr": 3.0,
        "formula": "C18H21N3O4",
        "id": "cpd09290",
        "inchikey": "IYLLULUTZPKQBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Acrinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:4:3.78;2:5:14.59",
        "pkb": "1:3:-6.87;1:10:10.26;1:18:-4.27;1:19:0.92;2:5:-3.67",
        "smiles": "CC(O)C(=O)[O-].CCOc1ccc2[nH+]c3cc(N)ccc3c(N)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Floxacillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Floxacillin sodium; Flucloxacillin sodium"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H16ClFN3O5S",
        "id": "cpd09291",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Floxacillin sodium",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Berberine chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Berberine chloride",
            "KEGG: C12679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.68,
        "deltagerr": 4.62,
        "formula": "C20H18ClNO4",
        "id": "cpd09292",
        "inchikey": "VKJGBAJNNALVAV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Berberine chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:19:-5.81;1:21:-5.29;1:22:-4.86;1:24:-4.38",
        "smiles": "COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclothiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclothiazide",
            "KEGG: C12685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H16ClN3O4S2",
        "id": "cpd09294",
        "inchikey": "BOCUKUHCLICSIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "Cyclothiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:10.83;1:15:9.06;1:22:9.77",
        "pkb": "1:13:-2.54",
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefacetrile sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefacetrile sodium; Cephacetrile sodium",
            "KEGG: C12691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.02,
        "deltagerr": 5.29,
        "formula": "C13H12N3NaO6S",
        "id": "cpd09295",
        "inchikey": "GXCRUTWHNMMJEK-WYUVZMMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefacetrile sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.39;1:9:16.42;1:13:9.15;1:22:3.11;2:1:3.09",
        "pkb": "1:11:-6.23;1:19:-7.08",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carindacillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbenicillin indanyl sodium; Carindacillin sodium",
            "KEGG: C12712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.93,
        "deltagerr": 2.67,
        "formula": "C26H25N2NaO6S",
        "id": "cpd09296",
        "inchikey": "QFWPXOXWAUAYAB-XZVIDJSISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Carindacillin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.29;1:13:11.88;1:16:17.39;2:1:3.09",
        "pkb": "1:15:-6.29;1:18:-8.66;1:20:-7.39",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimefline hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimefline hydrochloride",
            "KEGG: C12717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.0,
        "deltagerr": 2.63,
        "formula": "C20H22ClNO3",
        "id": "cpd09297",
        "inchikey": "RCISIXJGNBXXPZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Dimefline hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:10:-6.07;1:17:-8.19;1:20:6.80;1:23:-5.47",
        "smiles": "COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1C[NH+](C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethynodiol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethynodiol diacetate",
            "KEGG: C12724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.87,
        "deltagerr": 7.25,
        "formula": "C24H32O4",
        "id": "cpd09298",
        "inchikey": "ONKUMRGIYFNPJW-KIEAKMPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Ethynodiol diacetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:24:-6.73;1:28:-7.33",
        "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulbutiamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisibuthiamine; Sulbutiamine",
            "KEGG: C12750"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -27.65,
        "deltagerr": 4.81,
        "formula": "C32H48N8O6S2",
        "id": "cpd09299",
        "inchikey": "CKHJPWQVLKHBIH-ZDSKVHJSSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "Sulbutiamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-0.21;1:7:6.96;1:13:-4.25;1:33:-4.65;1:43:-0.81;1:45:6.56",
        "smiles": "C/C(=C(\\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1c[nH+]c(C)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Troleandomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Triacetyloleandomycin; Troleandomycin",
            "KEGG: C12753"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H68NO15",
        "id": "cpd09300",
        "inchikey": "LQCLVBQBTUVCEQ-QTFUVMRISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 814.0,
        "name": "Troleandomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.62",
        "pkb": "1:3:-4.04;1:14:-4.71;1:21:-4.38;1:24:-5.09;1:34:-5.66;1:37:8.49;1:42:-3.62",
        "smiles": "CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mequitazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Mequitazine",
            "KEGG: C12755"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N2S",
        "id": "cpd09301",
        "inchikey": "HOKDBMAJZXIPGC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Mequitazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:8.61;1:16:-4.17",
        "smiles": "c1ccc2c(c1)Sc1ccccc1N2CC1C[NH+]2CCC1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ciclacillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ciclacillin; Cyclacillin",
            "KEGG: C12766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.31,
        "deltagerr": 2.31,
        "formula": "C15H23N3O4S",
        "id": "cpd09302",
        "inchikey": "HGBLNBBNRORJKI-WCABBAIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Ciclacillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.30;1:13:12.08",
        "pkb": "1:15:-6.85;1:16:-3.65;1:18:8.45",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCCC3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulbentine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzthion; Sulbentine",
            "KEGG: C12767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18N2S2",
        "id": "cpd09303",
        "inchikey": "QFVAWNPSRQWSDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Sulbentine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:4.15",
        "smiles": "S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Timepidium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Timepidium bromide; Timepidium bromide anhydrous",
            "KEGG: C12768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22BrNOS2",
        "id": "cpd09304",
        "inchikey": "QTSXMEPZSHLZFF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Timepidium bromide",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-8.00",
        "pkb": "1:7:-4.17",
        "smiles": "COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythromycin ethylsuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythromycin ethylsuccinate",
            "KEGG: C12796"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H76NO16",
        "id": "cpd09305",
        "inchikey": "NSYZCCDSJNWWJL-YXOIYICCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 862.0,
        "name": "Erythromycin ethylsuccinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.96;1:39:14.60;1:46:13.24;1:47:12.68",
        "pkb": "1:6:-3.23;1:12:-4.57;1:31:8.49;1:39:-3.43;1:41:-3.94;1:46:-3.64;1:47:-3.65",
        "smiles": "CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tulobuterol hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Tulobuterol hydrochloride",
            "KEGG: C12798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 182.39,
        "deltagerr": 1.56,
        "formula": "C12H19Cl2NO",
        "id": "cpd09306",
        "inchikey": "RSLNRVYIRDVHLY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Tulobuterol hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.90;2:1:-7.00",
        "pkb": "1:9:-3.28;1:10:9.55",
        "smiles": "CC(C)(C)[NH2+]CC(O)c1ccccc1Cl.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allylestrenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Allylestrenol",
            "KEGG: C12811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.6,
        "deltagerr": 5.01,
        "formula": "C21H32O",
        "id": "cpd09307",
        "inchikey": "ATXHVCQZZJYMCF-XUDSTZEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Allylestrenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-0.17",
        "smiles": "C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kainic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Kainate; Kainic acid; alpha- Kainic acid",
            "KEGG: C12819"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 2.19,
        "formula": "C10H14NO4",
        "id": "cpd09308",
        "inchikey": "VLSMHEGGTFMBBZ-OOZYFLPDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Kainic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.48;1:13:1.74",
        "pkb": "1:1:11.59",
        "smiles": "C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromisovalum",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromisovalum; Bromovalerylurea",
            "KEGG: C12829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11BrN2O2",
        "id": "cpd09309",
        "inchikey": "CMCCHHWTTBEZNM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Bromisovalum",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:10.95",
        "pkb": "1:11:-7.75",
        "smiles": "CC(C)C(Br)C(=O)NC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,6-Trichlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,6-Trichlorocatechol; 3,4,6-trichloro-1,2-benzenediol; 3,4,6-trichlorocatechol; 3,4,6-trichloropyrocatechol",
            "KEGG: C12831",
            "MetaCyc: CPD-10622"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.87,
        "deltagerr": 2.71,
        "formula": "C6H2Cl3O2",
        "id": "cpd09310",
        "inchikey": "LZHZRJKVYOHNTJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "3,4,6-Trichlorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.97;1:11:6.69",
        "pkb": "1:10:-7.69;1:11:-7.73",
        "smiles": "[O-]c1c(O)c(Cl)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol; 1,2,4-trichlorobenzene dihydrodiol; 3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene; 3,4,6-trichloro-cis-1,2-dihydro9xy-1,2-dihydrocyclohexa-3,5-diene; 3,4,6-trichloro-cis-1,2-dihydroxy-1,2-dihydrocyclohexa-3,5-diene",
            "KEGG: C12832",
            "MetaCyc: CPD-10623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.8,
        "deltagerr": 1.85,
        "formula": "C6H5Cl3O2",
        "id": "cpd09311",
        "inchikey": "REPDFJGEZLAWCC-RITPCOANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.34;1:11:13.77",
        "pkb": "1:10:-3.84;1:11:-3.82",
        "smiles": "O[C@@H]1C(Cl)=CC(Cl)=C(Cl)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5-Trichloro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-Trichloro-cis,cis-muconate; 2,3,5-trichloro-cis,cis-muconate",
            "KEGG: C12833",
            "MetaCyc: CPD-10635"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -134.44,
        "deltagerr": 1.91,
        "formula": "C6HCl3O4",
        "id": "cpd09312",
        "inchikey": "AHDWVTPNJCBFTN-TZFCGSKZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "2,3,5-Trichloro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.34;1:11:3.09",
        "pkb": "",
        "smiles": "O=C([O-])/C(Cl)=C(Cl)\\C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dichloro-carboxymethylenebut-2-en-4-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dichloro-carboxymethylenebut-2-en-4-olide; 2,5-dichloro-4-carboxymethylene-but-2-en-4-olide; 2,5-dichloro-trans-dienelactone",
            "AlgaGEM: S_2_44_5_45_Dichloro_45_carboxymethylenebut_45_2_45_en_45_4_45_olide_c",
            "KEGG: C12834",
            "MetaCyc: CPD-10636"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.82,
        "deltagerr": 2.59,
        "formula": "C6HCl2O4",
        "id": "cpd09313",
        "inchikey": "XJQKWSUIZRECMR-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "2,5-Dichloro-carboxymethylenebut-2-en-4-olide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:1.79",
        "pkb": "1:7:-7.34",
        "smiles": "O=C1O/C(=C(/Cl)C(=O)[O-])C=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dichloro-4-oxohex-2-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dichloro-4-oxohex-2-enedioate; 2,5-dichloromaleylacetate",
            "AlgaGEM: S_2_44_5_45_Dichloro_45_4_45_oxohex_45_2_45_enedioate_c",
            "KEGG: C12835",
            "MetaCyc: CPD-10637"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -181.7,
        "deltagerr": 1.04,
        "formula": "C6H2Cl2O5",
        "id": "cpd09314",
        "inchikey": "PLPVRWUZGSFJJB-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "2,5-Dichloro-4-oxohex-2-enedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.73;1:8:12.76;1:12:3.16",
        "pkb": "1:9:-8.44",
        "smiles": "O=C([O-])/C(Cl)=C\\C(=O)C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-3-oxoadipate; 2-chloro-3-oxoadipate",
            "KEGG: C12836",
            "MetaCyc: CPD-8827"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -143.44,
        "deltagerr": 0.64,
        "formula": "C6H5ClO5",
        "id": "cpd09315",
        "inchikey": "YJYHEBUTQYISNJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2-Chloro-3-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.93;1:6:12.89;1:8:3.10",
        "pkb": "1:10:-7.92",
        "smiles": "O=C([O-])CCC(=O)C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol; 3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene; 3-chloro-cis-1,2-dihydroxycyclohexa-3,5-diene; 3-chlorobenzene dihydrodiol; chlorobenzene dihydrodiol",
            "KEGG: C12837",
            "MetaCyc: CPD-10609",
            "iRS1563: M_C12837_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.44,
        "deltagerr": 1.23,
        "formula": "C6H7ClO2",
        "id": "cpd09316",
        "inchikey": "CEKJBAXHIQWXBY-RITPCOANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.70;1:9:14.60",
        "pkb": "1:8:-3.79;1:9:-3.36",
        "smiles": "O[C@@H]1C=CC=C(Cl)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-4-Carboxymethylenebut-2-en-4-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans-dienelactone; trans-4-Carboxymethylenebut-2-en-4-olide; trans-4-carboxymethylenebut-2-en-1,4-olide; trans-dienelactone",
            "AlgaGEM: S_trans_45_4_45_Carboxymethylenebut_45_2_45_en_45_4_45_olide_c",
            "KEGG: C12838",
            "MaizeCyc: CPD-10608",
            "MetaCyc: CPD-10608",
            "iRS1563: M_C12838_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.79,
        "deltagerr": 1.05,
        "formula": "C6H3O4",
        "id": "cpd09317",
        "inchikey": "AYFXPGXAZMFWNH-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "trans-4-Carboxymethylenebut-2-en-4-olide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.83",
        "pkb": "1:8:-6.95",
        "smiles": "O=C([O-])/C=C1\\C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyricarbate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyricarbate; Pyridinol carbamate",
            "KEGG: C12842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.26,
        "deltagerr": 2.02,
        "formula": "C11H15N3O4",
        "id": "cpd09318",
        "inchikey": "YEKQSSHBERGOJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Pyricarbate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.89;1:15:14.45",
        "pkb": "1:5:2.42",
        "smiles": "CNC(=O)OCc1cccc(COC(=O)NC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefpirome sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefpirome sulfate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23N7O9S3",
        "id": "cpd09319",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 613.0,
        "name": "Cefpirome sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Phenolsulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Sulfophenol; 4-hydroxybenzenesulfonic acid; 4-phenolsulfonic acid; 4-sulfophenol; Phenolsulfonic acid; p-Hydroxybenzenesulfonic acid; p-Phenolsulfonic acid; p-hydroxybenzenesulfonic acid; p-phenolsulfonic acid; p-sulfophenol",
            "KEGG: C12849",
            "MetaCyc: CPD-16868"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -131.63,
        "deltagerr": 1.13,
        "formula": "C6H5O4S",
        "id": "cpd09320",
        "inchikey": "FEPBITJSIHRMRT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Phenolsulfonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:-2.59;1:11:8.87",
        "pkb": "1:11:-6.10",
        "smiles": "O=S(=O)([O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiamphenicol",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiamphenicol",
            "KEGG: C12853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15Cl2NO5S",
        "id": "cpd09321",
        "inchikey": "OTVAEFIXJLOWRX-NXEZZACHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Thiamphenicol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.75;1:14:13.60;1:17:16.23;1:19:15.06",
        "pkb": "1:14:-3.40;1:19:-2.79",
        "smiles": "CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol valerate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estradiol valerate",
            "KEGG: C12859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.13,
        "deltagerr": 4.35,
        "formula": "C23H32O3",
        "id": "cpd09322",
        "inchikey": "RSEPBGGWRJCQGY-RBRWEJTLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "Estradiol valerate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:10.33",
        "pkb": "1:18:-5.45;1:25:-7.04",
        "smiles": "CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nedaplatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nedaplatin",
            "KEGG: C12862"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H8N2O3Pt",
        "id": "cpd09323",
        "inchikey": "IGNDCPBZOKRGJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Nedaplatin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:17.04",
        "pkb": "1:6:6.78;1:7:3.49;1:8:-9.51",
        "smiles": "[NH3+][Pt]1([NH3+])OCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Am 80",
        "abstract_compound": null,
        "aliases": [
            "Name: Am 80; Tamibarotene",
            "KEGG: C12864"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 196.18,
        "deltagerr": 2.78,
        "formula": "C22H24NO3",
        "id": "cpd09324",
        "inchikey": "MUTNCGKQJGXKEM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Am 80",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.95;1:21:3.69",
        "pkb": "1:26:-4.03",
        "smiles": "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl nicotinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl nicotinate; Nicotinic acid benzyl ester",
            "KEGG: C12865"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.28,
        "deltagerr": 1.34,
        "formula": "C13H11NO2",
        "id": "cpd09325",
        "inchikey": "KVYGGMBOZFWZBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Benzyl nicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:3.24;1:16:-8.09",
        "smiles": "O=C(OCc1ccccc1)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lopinavir",
        "abstract_compound": null,
        "aliases": [
            "Name: Lopinavir",
            "KEGG: C12871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 442.71,
        "deltagerr": 2.96,
        "formula": "C37H48N4O5",
        "id": "cpd09326",
        "inchikey": "KJHKTHWMRKYKJE-SUGCFTRWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.0,
        "name": "Lopinavir",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.39;1:17:15.42;1:36:14.58;1:44:13.98",
        "pkb": "1:36:-3.01;1:37:-3.34;1:46:-1.53",
        "smiles": "Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dialicor",
        "abstract_compound": null,
        "aliases": [
            "Name: Dialicor; Etafenone hydrochloride",
            "KEGG: C12886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.99,
        "deltagerr": 2.11,
        "formula": "C21H28ClNO2",
        "id": "cpd09327",
        "inchikey": "BYWIEEUABBZFEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Dialicor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:16.57;2:1:-7.00",
        "pkb": "1:11:-7.88;1:16:-7.09;1:20:9.12",
        "smiles": "CC[NH+](CC)CCOc1ccccc1C(=O)CCc1ccccc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortisol succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate); Cortisol succinate; Hydrocortisone succinate",
            "KEGG: C12888"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -244.44,
        "deltagerr": 6.84,
        "formula": "C25H33O8",
        "id": "cpd09328",
        "inchikey": "VWQWXZAWFPZJDA-CGVGKPPMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Cortisol succinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.54;1:15:12.61;1:19:14.88;1:20:16.27;1:33:3.66",
        "pkb": "1:15:-3.84;1:19:-2.85;1:26:-4.83;1:31:-7.06",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decanohydroxamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Decanohydroxamic acid; n-Decanohydroxamic acid",
            "KEGG: C12889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.39,
        "deltagerr": 0.97,
        "formula": "C10H21NO2",
        "id": "cpd09329",
        "inchikey": "QZXOLBPUAUOQFB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Decanohydroxamic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.29;1:13:8.91",
        "pkb": "1:12:-7.16;1:13:-5.46",
        "smiles": "CCCCCCCCCC(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spiramycin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylspiramycin; Spiramycin II",
            "KEGG: C12891"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H78N2O15",
        "id": "cpd09330",
        "inchikey": "ZPCCSZFPOXBNDL-ZSTSFXQOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.0,
        "name": "Spiramycin II",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.56;1:22:14.70;1:26:13.19;1:28:16.98",
        "pkb": "1:6:8.44;1:11:-3.78;1:22:-3.32;1:26:-3.64;1:30:-4.16;1:54:-6.54;1:60:9.33",
        "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H]([NH+](C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium carbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium carbonate; Magnesium carbonate anhydrous",
            "KEGG: C12893"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -140.26,
        "deltagerr": 0.5,
        "formula": "CHMgO3",
        "id": "cpd09331",
        "inchikey": "ZLNQQNXFFQJAID-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 61.0,
        "name": "Magnesium carbonate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.32;1:4:3.50;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])O.[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carpipramine maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Carpipramine maleate",
            "KEGG: C12896"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 486.24,
        "deltagerr": 4.61,
        "formula": "C32H41N4O5",
        "id": "cpd09332",
        "inchikey": "LQMNVYGQJJRMRR-BTJKTKAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "Carpipramine maleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.85;1:6:5.72;2:33:16.21",
        "pkb": "2:4:-0.75;2:19:8.92;2:25:6.47;2:32:-3.05",
        "smiles": "NC(=O)C1(N2CCCCC2)CC[NH+](CCCN2c3ccccc3CCc3ccccc32)CC1.O=C([O-])/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bupivacaine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Bupivacaine hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28N2O",
        "id": "cpd09333",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Bupivacaine hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Variotin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pecilocin; Variotin",
            "KEGG: C12905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 216.5,
        "deltagerr": 2.25,
        "formula": "C17H25NO3",
        "id": "cpd09334",
        "inchikey": "ZYPGADGCNXOUJP-CXVPHVKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Variotin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.09",
        "pkb": "1:1:-1.44;1:18:-3.50",
        "smiles": "CCCC[C@@H](O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nemonapride",
        "abstract_compound": null,
        "aliases": [
            "Name: Nemonapride",
            "KEGG: C12915"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 259.71,
        "deltagerr": 2.63,
        "formula": "C21H27ClN3O2",
        "id": "cpd09335",
        "inchikey": "KRVOJOCLBAAKSJ-RDTXWAMCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Nemonapride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.57;1:17:18.95",
        "pkb": "1:4:8.20;1:11:-6.59;1:14:-2.54;1:17:2.04",
        "smiles": "CNc1cc(OC)c(C(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@@H]2C)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tacalcitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-alpha,24(R)-Dihydroxyvitamin D3; Tacalcitol",
            "KEGG: C12919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.0,
        "deltagerr": 7.48,
        "formula": "C27H44O3",
        "id": "cpd09336",
        "inchikey": "BJYLYJCXYAMOFT-RSFVBTMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Tacalcitol",
        "notes": [
            "GC"
        ],
        "pka": "1:26:14.39;1:29:15.29;1:30:18.78",
        "pkb": "1:26:-3.02;1:29:-2.76;1:30:-1.15",
        "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rolitetracycline nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Rolitetracycline nitrate",
            "KEGG: C12933"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H72N8O25",
        "id": "cpd09337",
        "inchikey": "KHBWSSWPHWQOQU-DPLGGHQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1180.0,
        "name": "Rolitetracycline nitrate",
        "notes": [
            "GC"
        ],
        "pka": "2:20:13.17;2:31:14.17;2:32:8.64;2:34:7.47;2:37:3.25;2:38:12.03;3:1:15.70;5:20:13.17;5:31:14.17;5:32:8.64;5:34:7.47;5:37:3.25;5:38:12.03;6:1:15.70;7:1:15.70",
        "pkb": "1:3:-9.94;2:22:6.57;2:27:9.26;2:31:-3.34;2:32:-6.32;2:34:-6.05;2:37:-6.42;2:38:-4.32;3:1:-1.80;4:3:-9.94;5:22:6.57;5:27:9.26;5:31:-3.34;5:32:-6.32;5:34:-6.05;5:37:-6.42;5:38:-4.32;6:1:-1.80;7:1:-1.80",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clocapramine dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Clocapramine dihydrochloride",
            "KEGG: C12937"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 472.0,
        "deltagerr": 4.58,
        "formula": "C28H38Cl3N4O",
        "id": "cpd09338",
        "inchikey": "YMMOELGRZRDNCQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Clocapramine dihydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:16.20;2:1:-7.00;3:1:-7.00",
        "pkb": "1:4:-1.18;1:20:8.90;1:26:6.46;1:34:-3.05",
        "smiles": "NC(=O)C1(N2CCCCC2)CC[NH+](CCCN2c3ccccc3CCc3cc(Cl)ccc32)CC1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butoctamide semisuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Butoctamide hydrogen succinate; Butoctamide semisuccinate",
            "KEGG: C12946"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 100.13,
        "deltagerr": 1.02,
        "formula": "C16H28NO5",
        "id": "cpd09339",
        "inchikey": "CQONVBIGUJWUFE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Butoctamide semisuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.00;1:10:15.89",
        "pkb": "1:14:-7.28;1:16:-1.66",
        "smiles": "CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "KAO 264",
        "abstract_compound": null,
        "aliases": [
            "Name: KAO 264; Mazaticol hydrochloride",
            "KEGG: C12948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28ClNO3S2",
        "id": "cpd09340",
        "inchikey": "KOYYWMFYAIFCBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "KAO 264",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:10.40;2:1:-7.00",
        "pkb": "1:2:9.36;1:12:-7.66;1:18:-4.83",
        "smiles": "C[NH+]1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dilazep dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Dilazep dihydrochloride",
            "KEGG: C12954"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 130.09,
        "deltagerr": 7.23,
        "formula": "C31H45Cl2N2O10",
        "id": "cpd09341",
        "inchikey": "VILIWRRWAWKXRW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 604.0,
        "name": "Dilazep dihydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00;3:1:-7.00",
        "pkb": "1:1:9.14;1:7:4.87;1:14:-4.18;1:16:-4.59;1:18:-5.19;1:38:-4.90;1:40:-5.51;1:42:-5.93",
        "smiles": "COc1cc(C(=O)OCCCN2CCC[NH+](CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ralgin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenylacetylglycine dimethylamide; Ralgin",
            "KEGG: C12958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.62,
        "deltagerr": 2.98,
        "formula": "C12H16N2O2",
        "id": "cpd09342",
        "inchikey": "KEVKBVWYVMVEBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Ralgin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.35",
        "pkb": "1:5:-4.55;1:10:-3.79",
        "smiles": "CC(=O)N(CC(=O)N(C)C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimetacrine tartrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimetacrine bitartrate; Dimetacrine tartrate",
            "KEGG: C12959"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.49,
        "deltagerr": 3.09,
        "formula": "C24H31N2O6",
        "id": "cpd09343",
        "inchikey": "IIYKUJVECNNTEY-LREBCSMRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Dimetacrine tartrate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:2.72;2:3:18.02;2:6:4.79;2:8:13.03;2:9:14.44",
        "pkb": "1:8:-1.44;1:20:9.20;2:8:-4.33;2:9:-4.33",
        "smiles": "C[NH+](C)CCCN1c2ccccc2C(C)(C)c2ccccc21.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyphenothrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyphenothrin",
            "KEGG: C12962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.45,
        "deltagerr": 5.5,
        "formula": "C24H25NO3",
        "id": "cpd09344",
        "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Cyphenothrin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.65",
        "pkb": "1:7:-3.69;1:17:-7.14",
        "smiles": "CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tocoretinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tocoretinate; Tretinoin tocoferil",
            "KEGG: C12967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 788.68,
        "deltagerr": 5.15,
        "formula": "C49H76O3",
        "id": "cpd09345",
        "inchikey": "RIQIJXOWVAHQES-UNAKLNRMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.0,
        "name": "Tocoretinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:-6.96;1:32:-4.86",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epicholestanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Epicholestanol; Epidihydrocholesterin",
            "KEGG: C12978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.81,
        "deltagerr": 7.21,
        "formula": "C27H48O",
        "id": "cpd09346",
        "inchikey": "QYIXCDOBOSTCEI-FBVYSKEZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Epicholestanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:18.30",
        "pkb": "1:27:-1.36",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefroxadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefroxadine",
            "KEGG: C12979"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.39,
        "deltagerr": 2.38,
        "formula": "C16H19N3O5S",
        "id": "cpd09347",
        "inchikey": "RDMOROXKXONCAL-UEKVPHQBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Cefroxadine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.66;1:9:11.90;1:17:3.08",
        "pkb": "1:11:-4.38;1:14:-5.08;1:24:7.60",
        "smiles": "COC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tocopheryl nicotinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tocopheryl nicotinate; dl-alpha-Tocopherol nicotinate",
            "KEGG: C12981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 501.73,
        "deltagerr": 2.87,
        "formula": "C35H53NO3",
        "id": "cpd09348",
        "inchikey": "MSCCTZZBYHQMQJ-AZAGJHQNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "Tocopheryl nicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.86;1:35:3.21;1:38:-8.25",
        "smiles": "Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Acetyl-L-aminoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-Acetyl-L-aminoadipate; N2-acetyl-L-aminoadipate; N2-acetyl-alpha-aminoadipate",
            "KEGG: C12986",
            "MetaCyc: N2-ACETYL-ALPHA-AMIN",
            "RiceCyc: N2-ACETYL-ALPHA-AMIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -84.56,
        "deltagerr": 0.51,
        "formula": "C8H11NO5",
        "id": "cpd09349",
        "inchikey": "FTTGAAZKBNZDCZ-LURJTMIESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "N2-Acetyl-L-aminoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.39;1:9:3.54;1:11:15.51",
        "pkb": "1:14:-1.80",
        "smiles": "CC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Acetyl-L-aminoadipyl-delta-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-Acetyl-L-aminoadipyl-delta-phosphate; N2acetyl-L-2-aminoadipate 6-phosphate; N2acetyl-alpha-aminoadipyl-delta-phosphate",
            "BrachyCyc: N2ACETYL-ALPHA-NP",
            "KEGG: C12987",
            "MaizeCyc: N2ACETYL-ALPHA-NP",
            "MetaCyc: N2ACETYL-ALPHA-NP",
            "RiceCyc: N2ACETYL-ALPHA-NP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -288.89,
        "deltagerr": 0.57,
        "formula": "C8H11NO8P",
        "id": "cpd09350",
        "inchikey": "ZSQUJRWIOUMROC-LURJTMIESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "N2-Acetyl-L-aminoadipyl-delta-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.23;1:10:6.36;1:13:3.65;1:15:15.45",
        "pkb": "1:7:-7.42;1:18:-1.80",
        "smiles": "CC(=O)N[C@@H](CCCC(=O)OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Acetyl-L-aminoadipate semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-Acetyl-L-aminoadipate semialdehyde; N2-acetyl-L-2-aminoadipate semialdehyde; N2-acetyl-alpha-aminoadipate semialdehyde",
            "BrachyCyc: N-ACETYL-AAA-SEMIALDEHYDE",
            "KEGG: C12988",
            "MaizeCyc: N-ACETYL-AAA-SEMIALDEHYDE",
            "MetaCyc: N-ACETYL-AAA-SEMIALDEHYDE",
            "RiceCyc: N-ACETYL-AAA-SEMIALDEHYDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -22.72,
        "deltagerr": 0.52,
        "formula": "C8H12NO4",
        "id": "cpd09351",
        "inchikey": "CRVYRJLIQHSUOQ-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "N2-Acetyl-L-aminoadipate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.85;1:7:15.55;1:8:3.83",
        "pkb": "1:12:-1.80;1:13:-6.94",
        "smiles": "CC(=O)N[C@@H](CCCC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Acetyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-acetamido-6-ammoniohexanoate; N(alpha)-Acetyllysine; N-alpha-acetyl-L-lysine; N2-Acetyl-L-lysine; N2-acetyl-L-Lysine; N2-acetyl-L-lysine; Nalpha-acetyl-L-lysine",
            "AraCyc: N-ACETYL-L-LYSINE",
            "KEGG: C12989",
            "MetaCyc: N-ACETYL-L-LYSINE",
            "PlantCyc: N-ACETYL-L-LYSINE",
            "RiceCyc: N-ACETYL-L-LYSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.28,
        "deltagerr": 0.68,
        "formula": "C8H16N2O3",
        "id": "cpd09352",
        "inchikey": "VEYYWZRYIYDQJM-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "N2-Acetyl-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.92;1:9:3.89",
        "pkb": "1:1:10.21;1:13:-1.80",
        "smiles": "CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laureth 9",
        "abstract_compound": null,
        "aliases": [
            "Name: Laureth 4; Laureth 9; Lauromacrogol 400",
            "KEGG: C12995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H30O2",
        "id": "cpd09353",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Laureth 9",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Edaravone",
        "abstract_compound": null,
        "aliases": [
            "Name: Edaravone",
            "KEGG: C13008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.65,
        "deltagerr": 2.18,
        "formula": "C10H10N2O",
        "id": "cpd09354",
        "inchikey": "QELUYTUMUWHWMC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Edaravone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.62",
        "pkb": "1:4:-1.48",
        "smiles": "CC1=NN(c2ccccc2)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthylacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthylacetic acid; 1-naphthaleneacetic acid; 1-naphthylacetate; 1-naphthylacetic acid; NAA",
            "KEGG: C13014",
            "MetaCyc: CPD-20570"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 58.68,
        "deltagerr": 1.35,
        "formula": "C12H9O2",
        "id": "cpd09355",
        "inchikey": "PRPINYUDVPFIRX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "1-Naphthylacetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.75",
        "pkb": "",
        "smiles": "O=C([O-])Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carumonam sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Carumonam sodium",
            "KEGG: C13016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -298.86,
        "deltagerr": 3.99,
        "formula": "C12H12N6Na2O10S2",
        "id": "cpd09356",
        "inchikey": "BGGXRVPCJUKHTQ-AHCAJXDVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Carumonam sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.60;1:7:-1.79;1:8:10.84;1:14:14.22;1:25:16.64;1:29:2.79;2:1:3.09;3:1:3.09",
        "pkb": "1:24:3.90;1:25:-8.12",
        "smiles": "NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefpimizole sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefpimizole sodium",
            "KEGG: C13024"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.54,
        "deltagerr": 3.6,
        "formula": "C28H24N6NaO10S2",
        "id": "cpd09357",
        "inchikey": "AFRHBNZCLNRBKP-USSRSQKSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefpimizole sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.75;1:9:11.23;1:17:2.84;1:18:11.97;1:30:-1.63;1:41:10.30;1:45:3.45;2:1:3.09",
        "pkb": "1:43:0.17",
        "smiles": "O=C([O-])C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3c[nH]c(C(=O)[O-])n3)c3ccccc3)C(=O)N12.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tonus-forte",
        "abstract_compound": null,
        "aliases": [
            "Name: Etilefrine hydrochloride; Tonus-forte"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15NO2",
        "id": "cpd09358",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Tonus-forte",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Estramustine phosphate sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Estramustine phosphate sodium",
            "KEGG: C13031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -276.66,
        "deltagerr": 4.62,
        "formula": "C23H30Cl2NNa2O6P",
        "id": "cpd09359",
        "inchikey": "IIUMCNJTGSMNRO-VVSKJQCTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Estramustine phosphate sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:1.86;1:29:6.88;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lynestrenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Lynestrenol",
            "KEGG: C13037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.61,
        "deltagerr": 7.26,
        "formula": "C20H28O",
        "id": "cpd09360",
        "inchikey": "YNVGQYHLRCDXFQ-XGXHKTLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Lynestrenol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:17.59",
        "pkb": "1:19:-1.66",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FFA",
        "abstract_compound": null,
        "aliases": [
            "Name: FFA; Flufenamic acid",
            "KEGG: C13038"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H9F3NO2",
        "id": "cpd09361",
        "inchikey": "LPEPZBJOKDYZAD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "FFA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.53;1:15:3.88",
        "pkb": "1:7:-2.14",
        "smiles": "O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricaprilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricaprilin; Trioctanoylglycerol",
            "KEGG: C13044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 298.68,
        "deltagerr": 2.17,
        "formula": "C27H50O6",
        "id": "cpd09362",
        "inchikey": "VLPFTAMPNXLGLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "Tricaprilin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-6.57;1:28:-7.52;1:33:-7.04",
        "smiles": "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl 4-nitrophenyl ethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl 4-nitrophenyl ethylphosphonate; p-Nitrophenyl-O-ethyl ethylphosphonate",
            "KEGG: C13048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14NO5P",
        "id": "cpd09363",
        "inchikey": "XXUJMEYKYHETBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Ethyl 4-nitrophenyl ethylphosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-8.04",
        "smiles": "CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cADPR",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic ADP-ribose; cADPR",
            "KEGG: C13050"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N5O13P2",
        "id": "cpd09364",
        "inchikey": "BQOHYSXSASDCEA-KEOHHSTQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "cADPR",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.20;1:18:13.73;1:22:1.52;1:26:2.11;1:34:14.31;1:35:12.78",
        "pkb": "1:6:3.29;1:14:-3.85;1:16:-0.13;1:18:-3.67;1:34:-3.66;1:35:-3.79",
        "smiles": "N=c1c2ncn3c2ncn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NAADP",
        "abstract_compound": null,
        "aliases": [
            "Name: NAADP; NAADP+; Nicotinate-adenine dinucleotide phosphate; Nicotinic acid adenine dinucleotide phosphate; nicotinate adenine dinucleotide phosphate; nicotinate-adenine dinucleotide phosphate; nicotinic acid adenine dinucleotide phosphate",
            "KEGG: C13051",
            "MetaCyc: CPD-15009"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -558.73,
        "deltagerr": 1.65,
        "formula": "C21H23N6O18P3",
        "id": "cpd09365",
        "inchikey": "QOTXBMGJKFVZRD-HISDBWNOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "NAADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:0.85;1:19:5.78;1:26:3.38;1:30:0.66;1:47:2.69",
        "pkb": "1:11:-7.46;1:12:-1.06;1:22:4.87",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxytetracycline hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: OTC; Oxytetracycline hydrochloride",
            "KEGG: C13055"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -237.57,
        "deltagerr": 4.47,
        "formula": "C22H24ClN2O9",
        "id": "cpd09366",
        "inchikey": "UBDNTYUBJLXUNN-IFLJXUKPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Oxytetracycline hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.99;1:9:14.72;1:13:7.28;1:17:3.18;1:26:15.79;1:32:9.10;1:33:13.91;2:1:-7.00",
        "pkb": "1:7:-4.36;1:9:-3.10;1:11:8.29;1:13:-6.10;1:17:-6.51;1:32:-6.32;1:33:-3.37",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium L-aspartate",
            "KEGG: C13058"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -107.17,
        "deltagerr": 0.37,
        "formula": "C4H6CaNO4",
        "id": "cpd09367",
        "inchikey": "OPSXJNAGCGVGOG-DKWTVANSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Calcium L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.70;1:9:5.11;2:1:3.09",
        "pkb": "1:8:9.61",
        "smiles": "[Ca+2].[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylsulfamethoxazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylsulfamethoxazole",
            "KEGG: C13061"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12N3O4S",
        "id": "cpd09368",
        "inchikey": "INUNFDQUBPTJEW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Acetylsulfamethoxazole",
        "notes": [
            "GC"
        ],
        "pka": "1:5:5.88;1:12:13.88",
        "pkb": "1:11:0.38;1:17:-4.42",
        "smiles": "CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium picosulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium picosulfate",
            "KEGG: C13072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -191.92,
        "deltagerr": 2.6,
        "formula": "C18H13NNa2O8S2",
        "id": "cpd09369",
        "inchikey": "GOZDTZWAMGHLDY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "Sodium picosulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.09;2:1:3.09;3:5:-2.49;3:27:-1.85",
        "pkb": "3:19:4.08",
        "smiles": "O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estradiol dipropionate",
            "KEGG: C13077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.2,
        "deltagerr": 4.41,
        "formula": "C24H32O4",
        "id": "cpd09370",
        "inchikey": "JQIYNMYZKRGDFK-RUFWAXPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Estradiol dipropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:-7.41;1:28:-6.80",
        "smiles": "CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium glucuronate",
            "KEGG: C13085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -172.61,
        "deltagerr": 0.32,
        "formula": "C6H9NaO7",
        "id": "cpd09371",
        "inchikey": "WNFHGZLVUQBPMA-JSCKKFHOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.09;2:1:3.24;2:3:14.04;2:10:12.27;2:11:15.17;2:13:13.06",
        "pkb": "2:8:-7.63;2:10:-4.25;2:11:-3.73;2:12:-3.69;2:13:-3.89",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proxigermanium",
        "abstract_compound": null,
        "aliases": [
            "Name: Propagermanium; Proxigermanium",
            "KEGG: C13086"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8Ge2O7",
        "id": "cpd09372",
        "inchikey": "XEABSBMNTNXEJM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Proxigermanium",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.77;1:11:3.51",
        "pkb": "1:14:-0.65;1:15:-1.25",
        "smiles": "O=C([O-])CC[Ge](=O)O[Ge](=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefetamet pivoxil hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefetamet pivoxil hydrochloride",
            "KEGG: C13089"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.69,
        "deltagerr": 4.41,
        "formula": "C20H25ClN5O7S2",
        "id": "cpd09373",
        "inchikey": "XAAOHMIKXULDKJ-IZXJIOGHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "Cefetamet pivoxil hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.40;1:9:10.94;1:24:16.64;2:1:-7.00",
        "pkb": "1:19:3.28;1:20:-1.41;1:23:-6.86;1:24:-8.12;1:29:-7.47",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Exestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Exestrol; Hexestrol",
            "KEGG: C13101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 190.5,
        "deltagerr": 1.47,
        "formula": "C18H22O2",
        "id": "cpd09374",
        "inchikey": "PBBGSZCBWVPOOL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Exestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.93;1:18:10.53",
        "pkb": "1:17:-5.45;1:18:-5.45",
        "smiles": "CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bismuth subnitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bismuth hydroxide nitrate oxide; Bismuth subnitrate",
            "KEGG: C13102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2BiN3O9",
        "id": "cpd09375",
        "inchikey": "AMJXSDJRYOAQME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Bismuth subnitrate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.46;1:9:19.04",
        "pkb": "1:2:-4.68;1:6:-7.30;1:7:-3.85;1:8:-2.46;1:9:-2.46;1:10:-7.87",
        "smiles": "O=[N+]([O-])O[Bi](ON(O)O)O[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin V",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin V",
            "KEGG: C13103"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H60NO13",
        "id": "cpd09376",
        "inchikey": "XYJOGTQLTFNMQG-KJHBSLKPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "Leucomycin V",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.53;1:21:14.76;1:25:13.12;1:27:17.00;1:38:18.36;1:48:13.88",
        "pkb": "1:6:8.51;1:10:-3.78;1:21:-3.32;1:25:-3.64;1:29:-4.16;1:38:-1.33;1:48:-3.30",
        "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aluminoparaaminosalicylate calcium",
        "abstract_compound": null,
        "aliases": [
            "Name: Alumino-p-aminosalicylic acid calcium salt; Aluminoparaaminosalicylate calcium",
            "KEGG: C13104"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C14H16AlCaN2O8",
        "id": "cpd09377",
        "inchikey": "PXYWZCMRSWPOAX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Aluminoparaaminosalicylate calcium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.22;1:11:3.68;2:1:15.70;3:1:15.70;4:9:13.22;4:11:3.68;5:1:4.49;6:1:3.09",
        "pkb": "1:2:-6.31;1:10:2.19;2:1:-1.80;3:1:-1.80;4:9:-6.31;4:10:2.19",
        "smiles": "Nc1ccc(C(=O)[O-])c(O)c1.Nc1ccc(C(=O)[O-])c(O)c1.O.O.[AlH3+3].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atropine methobromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Atropine methobromide; Atropine methylbromide; Hyoscyamine methylbromide",
            "KEGG: C13109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26BrNO3",
        "id": "cpd09378",
        "inchikey": "XMLNCADGRIEXPK-SXMODBHXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Atropine methobromide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.15;2:1:-8.00",
        "pkb": "1:12:-7.16;1:15:-2.74",
        "smiles": "C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brocillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Brocillin; Propicillin potassium",
            "KEGG: C13110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.68,
        "deltagerr": 2.03,
        "formula": "C18H21KN2O5S",
        "id": "cpd09379",
        "inchikey": "ULBKMFLWMIGVOJ-CFXUUZMDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "Brocillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.39;1:13:11.83;2:1:3.09",
        "pkb": "1:15:-6.30;1:16:-7.99;1:18:-4.88",
        "smiles": "CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclocytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ancitabin hydrochloride; Cyclocytidine",
            "KEGG: C13112"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.4,
        "deltagerr": 4.0,
        "formula": "C9H11ClN3O4",
        "id": "cpd09380",
        "inchikey": "KZOWNALBTMILAP-JBMRGDGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Cyclocytidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-7.00;2:14:14.70;2:15:12.98",
        "pkb": "2:1:-5.74;2:9:4.25;2:14:-2.98;2:15:-3.68;2:16:-3.26",
        "smiles": "N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aceglutamide aluminum",
        "abstract_compound": null,
        "aliases": [
            "Name: Aceglutamide aluminum"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H59Al3N10O24",
        "id": "cpd09381",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1084.0,
        "name": "Aceglutamide aluminum",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Bropirimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bropirimine",
            "KEGG: C13127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H8BrN3O",
        "id": "cpd09382",
        "inchikey": "CIUUIPMOFZIWIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Bropirimine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.13;1:9:19.49",
        "pkb": "1:6:2.83;1:9:-8.94",
        "smiles": "Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sultamicillin tosylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sultamicillin tosilate; Sultamicillin tosylate",
            "KEGG: C13129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38N4O12S3",
        "id": "cpd09383",
        "inchikey": "FFCSPKNZHGIDQM-CGAOXQFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "Sultamicillin tosylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:-2.14;2:5:18.59;2:24:11.71;2:29:14.35",
        "pkb": "2:9:-3.84;2:16:-5.81;2:18:7.23;2:33:-6.87;2:38:-7.93",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.Cc1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicoboxil",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicoboxil; beta-Butoxyethyl nicotinate",
            "KEGG: C13138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.96,
        "deltagerr": 1.03,
        "formula": "C12H17NO3",
        "id": "cpd09384",
        "inchikey": "IZJRISIINLJVBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Nicoboxil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-4.14;1:8:-8.10;1:12:3.24",
        "smiles": "CCCCOCCOC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lime",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium oxide; Lime",
            "KEGG: C13140"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2CaO",
        "id": "cpd09385",
        "inchikey": "ZLYHCTAZFNBBLQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Lime",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefovecin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefovecin sodium",
            "KEGG: C13142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.55,
        "deltagerr": 4.5,
        "formula": "C17H18N5NaO6S2",
        "id": "cpd09386",
        "inchikey": "QRIBXVGHDLFNNE-VQWMGBAQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefovecin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.09;2:12:11.59;2:14:11.13;2:26:2.80;2:28:16.64",
        "pkb": "2:5:-4.23;2:23:3.62;2:24:-1.49;2:28:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CCCO3)CS[C@H]12)c1csc(N)n1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceftiofur sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceftiofur sodium",
            "KEGG: C13143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.66,
        "deltagerr": 4.8,
        "formula": "C19H16N5NaO7S3",
        "id": "cpd09387",
        "inchikey": "RFLHUYUQCKHUKS-JUODUXDSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Ceftiofur sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.58;1:9:10.76;1:22:2.52;1:31:16.64;2:1:3.09",
        "pkb": "1:19:3.49;1:20:-1.44;1:28:-3.11;1:31:-8.12",
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ozagrel hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Ozagrel hydrochloride",
            "KEGG: C13144"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 135.19,
        "deltagerr": 1.44,
        "formula": "C13H11ClN2O2",
        "id": "cpd09388",
        "inchikey": "CWKFWBJJNNPGAM-IPZCTEOASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Ozagrel hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:3.98;2:1:-7.00",
        "pkb": "1:5:6.47",
        "smiles": "O=C([O-])/C=C/c1ccc(Cn2ccnc2)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrocholic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,12-Triketo-5beta-cholanoic acid; 3,7,12-triketocholanic acid; 3,7,12-trioxo-5beta-cholan-24-oate; 3,7,12-trioxo-5beta-cholanate; 3,7,12-trioxo-5beta-cholanic acid; 3,7,12-trioxocholanic acid; Dehydrocholic acid; Dehydrocholic_acid; decholin; dehydrocholate; dehydrocholic acid",
            "KEGG: C13154",
            "MetaCyc: CPD-13676"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -146.31,
        "deltagerr": 7.1,
        "formula": "C24H33O5",
        "id": "cpd09389",
        "inchikey": "OHXPGWPVLFPUSM-KLRNGDHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "Dehydrocholic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:4.35",
        "pkb": "1:15:-6.94;1:16:-7.42;1:17:-7.91",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydro-alpha-ergocryptine mesylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'- isopropylergotaman-3',6',18-trione monomethanesulphonate; 9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate; Dihydro-alpha-ergocryptine mesylate",
            "KEGG: C13167"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H47N5O8S",
        "id": "cpd09390",
        "inchikey": "TZGKQIBPZOZAKF-PJLVGBPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 672.0,
        "name": "Dihydro-alpha-ergocryptine mesylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:9.71;1:6:19.84;1:15:11.75;1:35:17.06;2:3:-1.61",
        "pkb": "1:4:-7.11;1:5:-5.12;1:17:-3.21;1:20:-1.50;1:24:8.39",
        "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Roxithromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Roxithromycin; roxithromycin",
            "KEGG: C13173",
            "MetaCyc: CPD-13810"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H77N2O15",
        "id": "cpd09391",
        "inchikey": "RXZBMPWDPOLZGW-HITVVWEBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 837.0,
        "name": "Roxithromycin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.00;1:22:12.93;1:41:14.64;1:48:13.36;1:49:12.45",
        "pkb": "1:6:-3.23;1:22:-3.75;1:25:2.29;1:31:9.08;1:41:-3.41;1:48:-3.64;1:49:-3.65;1:57:-4.13",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fleroxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fleroxacin",
            "KEGG: C13179"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H17F3N3O3",
        "id": "cpd09392",
        "inchikey": "XBJBPGROQZJDOJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Fleroxacin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:5.45",
        "pkb": "1:3:-5.04;1:14:6.48",
        "smiles": "CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benexate hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Benexate hydrochloride",
            "KEGG: C13182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.65,
        "deltagerr": 2.6,
        "formula": "C23H28ClN3O4",
        "id": "cpd09393",
        "inchikey": "ZNYYFCHDQJQKOK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Benexate hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:16:-6.81;1:19:-7.49;1:27:-0.34;1:30:12.22",
        "smiles": "NC(=[NH2+])NCC1CCC(C(=O)Oc2ccccc2C(=O)OCc2ccccc2)CC1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betadex",
        "abstract_compound": null,
        "aliases": [
            "Name: Betadex; b-cyclodextrin; beta-cyclodextrin; betadex; cycloheptaamylose; cycloheptaglucan; cycloheptaglucosan; cycloheptapentylose; cyclomaltoheptaose; kleptose; kleptose B; rhodocap N; ringdex B; ringdex BL",
            "BrachyCyc: CPD-3781",
            "EcoCyc: CPD-3781",
            "KEGG: C13183",
            "MetaCyc: CPD-3781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1109.36,
        "deltagerr": 10.61,
        "formula": "C42H70O35",
        "id": "cpd09394",
        "inchikey": "WHGYBXFWUBPSRW-FOUAGVGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1134.0,
        "name": "Betadex",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:13.97;1:41:11.51;1:43:11.88;1:46:12.13;1:48:12.57;1:58:12.36;1:61:12.82;1:76:13.16",
        "pkb": "1:39:-3.69;1:41:-3.95;1:43:-3.95;1:46:-3.95;1:48:-3.95;1:58:-3.95;1:61:-3.95;1:76:-3.95",
        "smiles": "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium bromide",
            "KEGG: C13189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Br2Ca",
        "id": "cpd09395",
        "inchikey": "WGEFECGEFUFIQW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Calcium bromide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-8.00;3:1:-8.00",
        "pkb": "",
        "smiles": "[Br-].[Br-].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: K2SO4; Potassium sulfate; potassium sulfate",
            "EcoCyc: CPD0-2391",
            "KEGG: C13192",
            "MetaCyc: CPD0-2391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "K2O4S",
        "id": "cpd09396",
        "inchikey": "OTYBMLCTZGSZBG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Potassium sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[K+].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gypsum",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium sulfate; Gypsum",
            "KEGG: C13194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "CaO4S",
        "id": "cpd09397",
        "inchikey": "OSGAYBCDTDRGGQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Gypsum",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium dibasic phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium dibasic phosphate",
            "KEGG: C13197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -261.97,
        "deltagerr": 0.5,
        "formula": "HK2O4P",
        "id": "cpd09398",
        "inchikey": "ZPWVASYFFYYZEW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Potassium dibasic phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.90;1:4:1.80;1:5:6.95;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O.[K+].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium bromide",
            "KEGG: C13198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "BrK",
        "id": "cpd09399",
        "inchikey": "IOLCXVTUBQKXJR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 41.0,
        "name": "Potassium bromide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-8.00;2:1:3.09",
        "pkb": "",
        "smiles": "[Br-].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium sulfate; sodium sulfate",
            "AraCyc: NA2SO4",
            "CornCyc: NA2SO4",
            "EcoCyc: NA2SO4",
            "KEGG: C13199",
            "MetaCyc: NA2SO4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "Na2O4S",
        "id": "cpd09400",
        "inchikey": "PMZURENOXWZQFD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Sodium sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefmenoxime hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefmenoxime hydrochloride"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H32N18O10S6",
        "id": "cpd09401",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1020.0,
        "name": "Cefmenoxime hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Lontermin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lontermin; Procaterol hydrochloride",
            "KEGG: C13235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 156.43,
        "deltagerr": 1.84,
        "formula": "C16H23ClN2O3",
        "id": "cpd09402",
        "inchikey": "AEQDBKHAAWUCMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Lontermin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:-7.00;2:7:14.89;2:16:13.85;2:20:8.52",
        "pkb": "2:13:9.88;2:16:-3.33;2:20:-6.20;2:21:-2.42",
        "smiles": "CCC([NH2+]C(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Anesthetic ether; Diethyl ether; Ether; diethylether; ether",
            "KEGG: C13240",
            "MetaCyc: DIETHYLETHER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.44,
        "deltagerr": 0.51,
        "formula": "C4H10O",
        "id": "cpd09403",
        "inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.12",
        "smiles": "CCOCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diazoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Diazoline; Mebhydrolin napadisilate",
            "KEGG: C13254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 306.82,
        "deltagerr": 2.84,
        "formula": "C48H48N4O6S2",
        "id": "cpd09404",
        "inchikey": "CJUOSBUQOWKEKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 838.0,
        "name": "Diazoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:13:-2.72;2:16:-1.93",
        "pkb": "1:12:7.17;3:12:7.17",
        "smiles": "C[NH+]1CCc2c(c3ccccc3n2Cc2ccccc2)C1.C[NH+]1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspoxicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspoxicillin",
            "KEGG: C13269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.53,
        "deltagerr": 2.74,
        "formula": "C21H27N5O7S",
        "id": "cpd09405",
        "inchikey": "BHELIUBJHYAEDK-OAIUPTLZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Aspoxicillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:12.22;1:6:11.65;1:12:9.47;1:19:15.55;1:22:14.44;1:34:3.18",
        "pkb": "1:12:-5.96;1:17:7.04",
        "smiles": "CNC(=O)C[C@@H]([NH3+])C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicorandil",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicorandil",
            "KEGG: C13280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9N3O4",
        "id": "cpd09406",
        "inchikey": "LBHIOVVIQHSOQN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Nicorandil",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.81",
        "pkb": "1:6:3.62;1:11:-6.15;1:14:-2.46",
        "smiles": "O=C(NCCO[N+](=O)[O-])c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefotiam hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefotiam hydrochloride"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22N9O4S3",
        "id": "cpd09407",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "Cefotiam hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Teprenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Geranylgeranylacetone; Teprenone",
            "KEGG: C13297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 442.51,
        "deltagerr": 2.49,
        "formula": "C23H38O",
        "id": "cpd09408",
        "inchikey": "HUCXKZBETONXFO-NJFMWZAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Teprenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:19.60",
        "pkb": "1:24:-7.28",
        "smiles": "CC(=O)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fungichromin; Pentamycin",
            "KEGG: C13299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 228.72,
        "deltagerr": 6.37,
        "formula": "C35H58O12",
        "id": "cpd09409",
        "inchikey": "AGJUUQSLGVCRQA-SWOUQTJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 670.0,
        "name": "Pentamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:14.73;1:30:15.05;1:33:15.38;1:34:14.41;1:42:13.61;1:44:14.06;1:45:12.89;1:47:15.81",
        "pkb": "1:25:-3.22;1:30:-2.76;1:33:-2.76;1:34:-3.00;1:42:-3.32;1:44:-3.44;1:45:-3.60;1:47:-2.97",
        "smiles": "CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\\C)[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylphylloquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phytyl-1,4-naphthoquinone; 2-phytyl-1,4-naphtoquinone; 3-phytyl-1,4-naphtoquinone; Demethylphylloquinone; demethylphylloquinone",
            "BiGG: dmtphllqne",
            "ChlamyCyc: CPD-6947",
            "KEGG: C13309",
            "MetaCyc: CPD-6947",
            "PlantCyc: CPD-6947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 446.72,
        "deltagerr": 2.8,
        "formula": "C30H44O2",
        "id": "cpd09410",
        "inchikey": "UDYIPZFWVJJQJF-KQPZCCJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Demethylphylloquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-9.12;1:11:-7.17",
        "smiles": "C/C(=C\\CC1=CC(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SUN 5555",
        "abstract_compound": null,
        "aliases": [
            "Name: Faropenem sodium; Fropenum sodium; SUN 5555",
            "KEGG: C13310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -133.08,
        "deltagerr": 2.14,
        "formula": "C12H14NNaO5S",
        "id": "cpd09411",
        "inchikey": "ICSAXRANXQSPQP-VUKDEKJYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "SUN 5555",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.41;1:9:3.97;1:14:14.89;2:1:3.09",
        "pkb": "1:14:-2.81;1:16:-4.18",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NS 105",
        "abstract_compound": null,
        "aliases": [
            "Name: Fasoracetam; NS 105",
            "KEGG: C13311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.86,
        "deltagerr": 1.98,
        "formula": "C10H16N2O2",
        "id": "cpd09412",
        "inchikey": "GOWRRBABHQUJMX-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "NS 105",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.30;1:9:11.65",
        "pkb": "1:13:-2.16;1:14:-3.69",
        "smiles": "O=C1CC[C@H](C(=O)N2CCCCC2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kad 1229",
        "abstract_compound": null,
        "aliases": [
            "Name: Kad 1229; Mitiglinide calcium",
            "KEGG: C13326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.46,
        "deltagerr": 3.45,
        "formula": "C38H48CaN2O6",
        "id": "cpd09413",
        "inchikey": "PMRVFZXOCRHXFE-FMEJWYFOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.0,
        "name": "Kad 1229",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:4.62;2:1:3.09;3:6:4.62",
        "pkb": "1:15:-0.83;3:15:-0.83",
        "smiles": "O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paroxypropione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-hydroxyphenyl)propan-1-one; 4'-hydroxypropiophenone; 4-hydroxypropiophenone; Frenantol; Frenohypon; Mepal; Paroxypropione; Proxiphenon; p-Hydroxypropiophenone",
            "KEGG: C13342",
            "MetaCyc: CPD-16871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.82,
        "deltagerr": 0.71,
        "formula": "C9H10O2",
        "id": "cpd09414",
        "inchikey": "RARSHUDCJQSEFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Paroxypropione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.09;1:11:7.78",
        "pkb": "1:9:-7.43;1:11:-6.93",
        "smiles": "CCC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astromicin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Astromicin sulfate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H37N5O14S2",
        "id": "cpd09415",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.0,
        "name": "Astromicin sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Aniracetam",
        "abstract_compound": null,
        "aliases": [
            "Name: Aniracetam",
            "KEGG: C13355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.51,
        "deltagerr": 2.0,
        "formula": "C12H13NO3",
        "id": "cpd09416",
        "inchikey": "ZXNRTKGTQJPIJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Aniracetam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.79;1:10:-5.82",
        "smiles": "COc1ccc(C(=O)N2CCCC2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrocortisone probutate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrocortisone buteprate; Hydrocortisone butyrate propionate; Hydrocortisone probutate",
            "KEGG: C13358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -200.82,
        "deltagerr": 6.89,
        "formula": "C28H40O7",
        "id": "cpd09417",
        "inchikey": "FOGXJPFPZOHSQS-AYVLZSQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Hydrocortisone probutate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.53;1:18:14.81;1:24:15.68",
        "pkb": "1:18:-2.85;1:19:-8.71;1:23:-4.83;1:29:-6.76;1:35:-7.35",
        "smiles": "CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xenon",
        "abstract_compound": null,
        "aliases": [
            "Name: Xenon",
            "KEGG: C13373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Xe",
        "id": "cpd09418",
        "inchikey": "FHNFHKCVQCLJFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Xenon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Xe]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefpiramide sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefpiramide sodium",
            "KEGG: C13376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.17,
        "deltagerr": 4.12,
        "formula": "C25H23N8NaO7S2",
        "id": "cpd09419",
        "inchikey": "RIWWMGQFMUUYIY-ALLHVENQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefpiramide sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.86;1:9:11.30;1:17:3.32;1:18:12.28;1:34:9.59;1:41:8.86;2:1:3.09",
        "pkb": "1:24:-1.98;1:34:-5.96;1:39:2.61;1:41:-4.92",
        "smiles": "Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercuric chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cl2Hg; HgCl2; Mercuric chloride; Mercury(II) chloride; dichloromercury; mercuric chloride; mercury bichloride; mercury perchloride; mercury(II)chloride; sublimate",
            "AraCyc: CPD-2501",
            "KEGG: C13377",
            "MetaCyc: CPD-14535",
            "PlantCyc: CPD-2501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl2Hg",
        "id": "cpd09420",
        "inchikey": "LWJROJCJINYWOX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Mercuric chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-7.00;3:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-].[Cl-].[Hg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(1,2-Dihydroxyethyl)-TPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(1,2-Dihydroxyethyl)-TPP; alpha,beta-Dihydroxyethyl-TPP; alpha,beta-Dihydroxyethyl-ThDP",
            "KEGG: C13378"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -441.38,
        "deltagerr": 2.82,
        "formula": "C14H21N4O9P2S",
        "id": "cpd09421",
        "inchikey": "IVZLQSNMVFZOLQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "2-(1,2-Dihydroxyethyl)-TPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.80;1:22:2.22;1:24:7.48;1:26:1.78;1:28:11.58;1:30:14.88",
        "pkb": "1:11:-1.15;1:12:-6.05;1:13:6.48;1:28:-4.30;1:30:-3.27",
        "smiles": "Cc1ncc(C[n+]2c(C(O)CO)sc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aluminum hydroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Aluminum hydroxide",
            "KEGG: C13391"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H6AlO3",
        "id": "cpd09422",
        "inchikey": "WNROFYMDJYEPJX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "Aluminum hydroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.49;2:1:15.70;3:1:15.70;4:1:15.70",
        "pkb": "2:1:-1.80;3:1:-1.80;4:1:-1.80",
        "smiles": "O.O.O.[AlH3+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azulene",
        "abstract_compound": null,
        "aliases": [
            "Name: Azulene",
            "KEGG: C13392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.12,
        "deltagerr": 1.37,
        "formula": "C10H8",
        "id": "cpd09423",
        "inchikey": "CUFNKYGDVFVPHO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Azulene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2cccc-2cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bufferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspirin softam; Bufferin",
            "KEGG: C13400"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -56.02,
        "deltagerr": 0.8,
        "formula": "C12H17AlMgNO11",
        "id": "cpd09424",
        "inchikey": "BRJPWEPTDCKYHE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Bufferin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.41;2:2:2.31;3:1:4.49;4:1:15.70;5:1:15.70;6:3:10.32;6:4:3.50;7:1:3.09",
        "pkb": "1:13:-7.14;2:5:9.24;4:1:-1.80;5:1:-1.80",
        "smiles": "CC(=O)Oc1ccccc1C(=O)[O-].O.O.O=C([O-])O.[AlH3+3].[Mg+2].[NH3+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium caffeine benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium caffeine benzoate",
            "KEGG: C13403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.33,
        "deltagerr": 3.39,
        "formula": "C15H15N4NaO4",
        "id": "cpd09425",
        "inchikey": "JWBPVFVNISJVEM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium caffeine benzoate",
        "notes": [
            "GC"
        ],
        "pka": "2:8:4.08;3:1:3.09",
        "pkb": "1:6:-1.16;1:8:-9.41",
        "smiles": "Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate",
            "KEGG: C13414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.12,
        "deltagerr": 3.67,
        "formula": "C15H17NaO3S",
        "id": "cpd09426",
        "inchikey": "KXGWXVVNYQOMQZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:-1.35;2:1:3.09",
        "pkb": "",
        "smiles": "CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium equilin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium equilin sulfate",
            "KEGG: C13416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.1,
        "deltagerr": 4.04,
        "formula": "C18H19NaO5S",
        "id": "cpd09427",
        "inchikey": "QTTMOCOWZLSYSV-QWAPEVOJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sodium equilin sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.09;2:20:-1.85",
        "pkb": "2:24:-7.48",
        "smiles": "C[C@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)[O-])ccc43)[C@@H]1CCC2=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrocortisone caproate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrocortisone caproate; [2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo- 1,2,6,7,8,9,10,11,12,13,14,15,16,17- tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate; [2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate",
            "KEGG: C13422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.75,
        "deltagerr": 6.86,
        "formula": "C27H40O6",
        "id": "cpd09428",
        "inchikey": "XZSVYVIYKBHVMV-FOMYWIRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Hydrocortisone caproate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:16.27;1:15:14.88;1:17:18.54;1:33:12.61",
        "pkb": "1:14:-8.64;1:15:-2.85;1:25:-7.04;1:29:-4.83;1:33:-3.84",
        "smiles": "CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ophb_5",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hexaprenyl-4-hydroxybenzoate; 3-Hexaprenyl-4-hydroxybenzoic acid; 3-Octaprenyl-4-hydroxybenzoate (5 repeating units); 3-hexaprenyl-4-hydroxybenzoate",
            "AraCyc: 3-HEXAPRENYL-4-HYDROXYBENZOATE",
            "BiGG: 3ophb_5",
            "ChlamyCyc: 3-HEXAPRENYL-4-HYDROXYBENZOATE",
            "KEGG: C13425",
            "MetaCyc: 3-HEXAPRENYL-4-HYDROXYBENZOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 573.08,
        "deltagerr": 3.65,
        "formula": "C37H53O3",
        "id": "cpd09429",
        "inchikey": "LKMQQQABIGIHGL-LAAQXVIISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "3-Hexaprenyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.35;1:18:9.48",
        "pkb": "1:18:-6.11",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "I-123 BMIPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 123I-15-(p-iodophenyl)-3-R,S-methylpentadecanoic acid; I-123 BMIPP; I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid",
            "KEGG: C13426"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.26,
        "deltagerr": 1.63,
        "formula": "C22H34IO2",
        "id": "cpd09430",
        "inchikey": "NPCIWINHUDIWAV-NSYCNWAXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "I-123 BMIPP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:5.00",
        "pkb": "",
        "smiles": "CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinc pyrithione",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrithione zinc; Zinc pyrithione",
            "KEGG: C13427"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O2S2Zn",
        "id": "cpd09431",
        "inchikey": "BCBOXVMNNRPTFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Zinc pyrithione",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.24;2:1:8.24;3:1:3.09",
        "pkb": "1:7:-5.76;2:1:-5.76",
        "smiles": "On1ccccc1=S.On1ccccc1=S.[Zn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urovision",
        "abstract_compound": null,
        "aliases": [
            "Name: Meglumine sodium amidotrizoate; Urovision",
            "KEGG: C13429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.38,
        "deltagerr": 3.38,
        "formula": "C29H34I6N5NaO13",
        "id": "cpd09432",
        "inchikey": "XZNXVSDNACTASG-RZNNTOFGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Urovision",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.84;1:12:12.51;1:17:2.17;2:1:3.09;3:7:11.84;3:10:2.17;3:13:12.51;4:9:15.89;4:10:14.40;4:11:15.15;4:12:12.65;4:13:13.52",
        "pkb": "1:14:-4.24;1:20:-4.85;3:17:-4.24;3:20:-4.85;4:2:9.11;4:9:-2.97;4:10:-3.34;4:11:-3.62;4:12:-3.64;4:13:-3.52",
        "smiles": "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9'-cis-Neoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9'-cis-Neoxanthin; 9'-cis-neoxanthin; 9c-neoxanthin; 9cNeox",
            "AraCyc: CPD-7424",
            "BrachyCyc: CPD-7424",
            "ChlamyCyc: CPD-7424",
            "KEGG: C13431",
            "MetaCyc: CPD-7424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H56O4",
        "id": "cpd09433",
        "inchikey": "PGYAYSRVSAJXTE-NXBQOJNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "9'-cis-Neoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.93;1:38:15.51;1:40:14.01",
        "pkb": "1:7:-4.28;1:13:-2.74;1:38:-2.74;1:40:-3.20",
        "smiles": "CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)C=C=C1C(C)(C)CC(O)CC1(C)O)/C=C/C12OC1(C)CC(O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-Violaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-c-violaxanthin; 9-cis-Violaxanthin; 9-cis-violaxanthin; 9cViol",
            "AraCyc: CPD-7196",
            "BrachyCyc: CPD-7196",
            "CornCyc: CPD-7196",
            "KEGG: C13433",
            "MetaCyc: CPD-7196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.72,
        "deltagerr": 13.72,
        "formula": "C40H56O4",
        "id": "cpd09434",
        "inchikey": "SZCBXWMUOPQSOX-NLNQYMAJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "9-cis-Violaxanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.84;1:38:15.44",
        "pkb": "1:7:-4.58;1:13:-2.74;1:38:-2.74;1:40:-3.98",
        "smiles": "CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefaloglycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefaloglycin; Cephaloglycin anhydrous",
            "KEGG: C13440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.71,
        "deltagerr": 2.09,
        "formula": "C18H19N3O6S",
        "id": "cpd09435",
        "inchikey": "FUBBGQLTSCSAON-PBFPGSCMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Cefaloglycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.71;1:9:11.79;1:17:3.15",
        "pkb": "1:11:-5.92;1:24:7.23;1:28:-7.04",
        "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paratensiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethylaminoethyl reserpilinate dihydrochloride; Paratensiol",
            "KEGG: C13441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.51,
        "deltagerr": 4.1,
        "formula": "C26H37Cl2N3O5",
        "id": "cpd09436",
        "inchikey": "RDKIYVYHCBJDMF-DGCKWTARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "Paratensiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.61;2:1:-7.00;3:1:-7.00",
        "pkb": "1:10:-5.64;1:12:-5.11;1:16:7.07;1:24:-4.60;1:28:-7.63;1:32:8.44",
        "smiles": "COc1cc2[nH]c3c(c2cc1OC)CC[NH+]1C[C@H]2[C@H](C)OC=C(C(=O)OCC[NH+](C)C)[C@H]2C[C@H]31.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichomycin A",
            "KEGG: C13450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -403.68,
        "deltagerr": 5.48,
        "formula": "C58H84N2O18",
        "id": "cpd09437",
        "inchikey": "IDWJWYPAJJDASX-GHGKSYLMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1096.0,
        "name": "Trichomycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.15;1:39:3.67;1:41:14.86;1:43:11.84;1:73:12.75;1:74:13.68",
        "pkb": "1:41:-3.04;1:43:-4.16;1:63:2.86;1:72:9.07;1:73:-3.78;1:74:-3.44",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)CCCC(O)CC(O)CC(=O)CC(=O)OC1C(C)CCC(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichomycin B",
            "KEGG: C13451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -403.68,
        "deltagerr": 5.48,
        "formula": "C58H84N2O18",
        "id": "cpd09438",
        "inchikey": "LWTOHQGGAJCWFV-PLHGDVIKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1096.0,
        "name": "Trichomycin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:9.88;1:39:3.67;1:41:14.86;1:43:11.83;1:72:12.75;1:73:13.68",
        "pkb": "1:41:-3.04;1:43:-4.16;1:62:2.86;1:71:9.03;1:72:-3.78;1:73:-3.44",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CC(O)CCCC(=O)CC(=O)OC1C(C)CCC(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-cis,4-trans-Xanthoxin; 2-cis,4-trans-xanthoxin; Xanthoxin; xanthoxin",
            "AraCyc: CPD-7279",
            "BrachyCyc: CPD-7279",
            "CornCyc: CPD-7279",
            "KEGG: C13453",
            "MetaCyc: CPD-7279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.38,
        "deltagerr": 6.45,
        "formula": "C15H22O3",
        "id": "cpd09439",
        "inchikey": "ZTALKMXOHWQNIA-TVBSHJCBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Xanthoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.14",
        "pkb": "1:5:-4.64;1:12:-2.74;1:16:-3.87",
        "smiles": "CC(=C/C=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthoxic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Xanthoxic acid",
            "KEGG: C13454",
            "TS_Athaliana: met338_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.08,
        "deltagerr": 6.45,
        "formula": "C15H21O4",
        "id": "cpd09440",
        "inchikey": "XTFOFYSQUZTRGJ-SAZLWWCESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Xanthoxic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.14;1:17:4.47",
        "pkb": "1:5:-4.28;1:12:-2.74",
        "smiles": "CC(=C/C(=O)[O-])/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abscisic aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-ABA aldehyde; (+)-cis-abscisic acid aldehyde; (+)-cis-abscisic aldehyde; Abscisic aldehyde",
            "AraCyc: CPD-692",
            "BrachyCyc: CPD-692",
            "CornCyc: CPD-692",
            "KEGG: C13455",
            "MetaCyc: CPD-692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.35,
        "deltagerr": 2.1,
        "formula": "C15H20O3",
        "id": "cpd09441",
        "inchikey": "RIKWDZWVHUIUAM-KICRZJJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Abscisic aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40",
        "pkb": "1:5:-3.50;1:12:-5.87;1:16:-4.08",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abscisic alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: ABA alcohol; Abscisic alcohol; abscisic acid alcohol; abscisic alcohol; cis-abscisic alcohol",
            "KEGG: C13456",
            "MetaCyc: CPD4FS-7",
            "PlantCyc: CPD4FS-7"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.72,
        "deltagerr": 2.04,
        "formula": "C15H22O3",
        "id": "cpd09442",
        "inchikey": "GRJFTUSJGMRSSJ-KICRZJJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Abscisic alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40;1:16:16.44",
        "pkb": "1:5:-3.50;1:12:-5.84;1:16:-2.17",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luliconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Luliconazole",
            "KEGG: C13478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.34,
        "deltagerr": 5.87,
        "formula": "C14H9Cl2N3S2",
        "id": "cpd09443",
        "inchikey": "YTAOBBFIOAEMLL-REQDGWNSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Luliconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:5.89",
        "smiles": "N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphodimethylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-dimethylethanolamine phosphate; N-dimethylethanolamine phosphate; P-DME; Phosphodimethylethanolamine; dimethylethanolamine phosphate",
            "AraCyc: CPD-5441",
            "BrachyCyc: CPD-5441",
            "CornCyc: CPD-5441",
            "KEGG: C13482",
            "MetaCyc: CPD-5441"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -242.56,
        "deltagerr": 1.21,
        "formula": "C4H11NO4P",
        "id": "cpd09444",
        "inchikey": "BLHVJAAEHMLMOI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Phosphodimethylethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:1.51;1:4:6.54",
        "pkb": "1:8:9.11",
        "smiles": "C[NH+](C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clindamycin palmitate hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Clindamycin palmitate hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H63ClN2O6S",
        "id": "cpd09445",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "Clindamycin palmitate hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Polidocanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonaethylene glycol monododecyl ether; Polidocanol",
            "KEGG: C13493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 355.68,
        "deltagerr": 3.77,
        "formula": "C30H62O10",
        "id": "cpd09446",
        "inchikey": "ONJQDTZCDSESIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Polidocanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.12",
        "pkb": "1:1:-2.75;1:4:-3.69;1:7:-4.41;1:10:-5.06;1:13:-4.68;1:16:-3.95;1:25:-4.18;1:28:-3.31",
        "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitro blue tetrazolium",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitro blue tetrazolium; nitroblue tetrazolium",
            "KEGG: C13503",
            "MetaCyc: CPD-8129"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H30N10O6",
        "id": "cpd09447",
        "inchikey": "JPXMTWWFLBLUCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 746.0,
        "name": "Nitro blue tetrazolium",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00;3:1:-7.00",
        "pkb": "1:11:-2.21;1:32:-2.81;1:47:-5.06;1:49:-5.67",
        "smiles": "COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefsulodin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefsulodin sodium",
            "KEGG: C13505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.38,
        "deltagerr": 2.83,
        "formula": "C22H19N4NaO8S2",
        "id": "cpd09448",
        "inchikey": "REACMANCWHKJSM-DWBVFMGKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefsulodin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.09;2:7:12.86;2:9:11.10;2:17:2.70;2:23:19.12;2:25:12.21;2:31:-1.37",
        "pkb": "2:26:-0.70",
        "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protirelin tartrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Protirelin tartrate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N6O10",
        "id": "cpd09449",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "Protirelin tartrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Ferlixit",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferlixit; Ferric gluconate; Ferrulecit",
            "KEGG: C13511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C18H33FeO21",
        "id": "cpd09450",
        "inchikey": "CZNVSLGYWMSMKE-OPDGVEILSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Ferlixit",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:10:13.36;1:11:12.59;1:12:14.22;1:13:15.87;2:1:5.46;3:1:15.09;3:8:3.39;3:10:13.36;3:11:12.59;3:12:14.22;3:13:15.87;4:1:15.09;4:8:3.39;4:10:13.36;4:11:12.59;4:12:14.22;4:13:15.87",
        "pkb": "1:1:-2.97;1:10:-4.25;1:11:-3.65;1:12:-3.72;1:13:-3.52;3:1:-2.97;3:10:-4.25;3:11:-3.65;3:12:-3.72;3:13:-3.52;4:1:-2.97;4:10:-4.25;4:11:-3.65;4:12:-3.72;4:13:-3.52",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EINECS 215-186-0",
        "abstract_compound": null,
        "aliases": [
            "Name: EINECS 215-186-0; Rubidium hydroxide; Rubidium hydroxide (81 Rb) Injection",
            "KEGG: C13515"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2ORb",
        "id": "cpd09451",
        "inchikey": "CPRMKOQKXYSDML-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "EINECS 215-186-0",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[Rb+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myebrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Mitobronitol; Myebrol",
            "KEGG: C13522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12Br2O4",
        "id": "cpd09452",
        "inchikey": "VFKZTMPDYBFSTM-KVTDHHQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Myebrol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.43;1:10:14.32;1:11:12.63;1:12:15.27",
        "pkb": "1:9:-3.51;1:10:-3.51;1:11:-3.62;1:12:-3.62",
        "smiles": "O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novamin",
        "abstract_compound": null,
        "aliases": [
            "Name: Novamin; Prochlorperazine mesilate; Prochlorperazine mesylate; Prochlorperazine methanesulfonate",
            "KEGG: C13524"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 370.92,
        "deltagerr": 4.45,
        "formula": "C22H31ClN3O6S3",
        "id": "cpd09453",
        "inchikey": "BTOOUKJFDLARFG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "Novamin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:-1.61;3:3:-1.61",
        "pkb": "2:10:-5.65;2:19:2.20;2:22:7.99",
        "smiles": "CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sennoside B",
        "abstract_compound": null,
        "aliases": [
            "Name: Sennoside B",
            "KEGG: C13526"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -297.23,
        "deltagerr": 6.71,
        "formula": "C42H36O20",
        "id": "cpd09454",
        "inchikey": "IPQVTOJGNYVQEO-AIFLABODSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 860.0,
        "name": "Sennoside B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.71;1:2:11.30;1:27:8.37;1:33:8.93;1:37:3.23;1:39:3.83;1:48:12.12;1:51:12.68",
        "pkb": "1:27:-5.67;1:33:-5.67;1:48:-3.95;1:51:-3.95",
        "smiles": "O=C([O-])c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)[O-])cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrocotarnine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrocotarnine hydrochloride",
            "KEGG: C13534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.74,
        "deltagerr": 3.0,
        "formula": "C12H16ClNO3",
        "id": "cpd09455",
        "inchikey": "RIRUUBOQEZYITM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Hydrocotarnine hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:4:8.60;1:11:-5.29;1:13:-5.94;1:15:-4.69",
        "smiles": "COc1c2c(cc3c1OCO3)CC[NH+](C)C2.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perphenazine maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Perphenazine maleate",
            "KEGG: C13540"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 354.65,
        "deltagerr": 4.45,
        "formula": "C29H31ClN3O9S",
        "id": "cpd09456",
        "inchikey": "HYYMPXVEPSKZOU-SPIKMXEPSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.0,
        "name": "Perphenazine maleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:15.59;2:3:2.85;2:7:5.72;3:3:2.85;3:7:5.72",
        "pkb": "1:10:-5.81;1:18:2.08;1:21:7.81;1:26:-2.54",
        "smiles": "O=C([O-])/C=C\\C(=O)[O-].O=C([O-])/C=C\\C(=O)[O-].OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactitol dihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Lactitol dihydrate",
            "KEGG: C13542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.62,
        "deltagerr": 0.55,
        "formula": "C12H28O13",
        "id": "cpd09457",
        "inchikey": "VAOUPFUEMFJHKI-MTURKXFLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Lactitol dihydrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.10;1:9:13.16;1:10:15.68;1:19:15.04;1:20:12.71;1:21:14.18;1:22:13.60;1:23:14.61;2:1:15.70;3:1:15.70",
        "pkb": "1:8:-3.95;1:9:-3.65;1:10:-3.68;1:19:-2.97;1:20:-3.65;1:21:-3.52;1:22:-3.52;1:23:-2.98;2:1:-1.80;3:1:-1.80",
        "smiles": "O.O.OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E 1020",
        "abstract_compound": null,
        "aliases": [
            "Name: E 1020; Olprinone hydrochloride",
            "KEGG: C13546"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 83.37,
        "deltagerr": 5.78,
        "formula": "C14H10ClN4O",
        "id": "cpd09458",
        "inchikey": "PWTBMBAQRAOAFF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "E 1020",
        "notes": [
            "GC"
        ],
        "pka": "1:3:7.56;2:1:-7.00",
        "pkb": "1:7:-5.10;1:19:6.26",
        "smiles": "Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norcholestenol iodomethyl (131 I)",
        "abstract_compound": null,
        "aliases": [
            "Name: Norcholestenol iodomethyl ((sup 131)I); Norcholestenol iodomethyl (131 I)",
            "KEGG: C13547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H45IO",
        "id": "cpd09459",
        "inchikey": "QJHZPCLORSPENH-DRTKWHMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "Norcholestenol iodomethyl (131 I)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.19",
        "pkb": "1:18:-1.40",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "G 511",
        "abstract_compound": null,
        "aliases": [
            "Name: Alprostadil alfadex; G 511",
            "KEGG: C13548"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -998.55,
        "deltagerr": 7.46,
        "formula": "C56H93O35",
        "id": "cpd09460",
        "inchikey": "LYRPNNXUPAXZGU-OJQZDGIKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1325.0,
        "name": "G 511",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.69;1:16:17.68;1:23:4.35;2:14:13.68;2:15:14.22;2:16:11.56;2:17:11.94;2:32:12.21;2:33:12.72;2:53:12.46;2:54:13.05",
        "pkb": "1:8:-7.47;1:10:-2.93;1:16:-1.63;2:14:-3.69;2:15:-3.69;2:16:-3.95;2:17:-3.95;2:32:-3.95;2:33:-3.95;2:53:-3.95;2:54:-3.95",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-].OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerebrosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24S)-24-Hydroxycholesterol; (24S)-24-hydroxycholesterol; (24S)-cholest-5-ene-3beta,24-diol; 24-Hydroxycholesterol; Cerebrosterol; Cholest-5-ene-3,24-diol",
            "BiGG: xol24oh",
            "KEGG: C13550",
            "MetaCyc: CPD-7239",
            "PoplarCyc: CPD-7239",
            "SoyCyc: CPD-7239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.47,
        "deltagerr": 6.91,
        "formula": "C27H46O2",
        "id": "cpd09461",
        "inchikey": "IOWMKBFJCNLRTC-XWXSNNQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Cerebrosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:18.78",
        "pkb": "1:25:-1.59;1:29:-0.95",
        "smiles": "CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prednisolone 21-all-cis-farnesylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Prednisolone 21-all-cis-farnesylate",
            "KEGG: C13554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.74,
        "deltagerr": 6.99,
        "formula": "C36H50O6",
        "id": "cpd09462",
        "inchikey": "SBQAKZYUNWNIRL-WNWSKZGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Prednisolone 21-all-cis-farnesylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.40;1:15:12.61;1:19:14.87;1:20:16.25",
        "pkb": "1:15:-3.84;1:19:-2.85;1:21:-8.63;1:27:-5.03;1:29:-6.82",
        "smiles": "CC(C)=CCC/C(C)=C\\CC/C(C)=C\\C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium biphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium biphosphate; Monobasic calcium phosphate; Monocalcium phosphate",
            "KEGG: C13556"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2CaO8P2",
        "id": "cpd09463",
        "inchikey": "YYRMJZQKEFZXMX-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Calcium biphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.90;1:4:1.80;1:5:6.95;2:1:3.09;3:3:12.90;3:4:1.80;3:5:6.95",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O.O=P([O-])([O-])O.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disodium phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibasic sodium phosphate; Disodium phosphate; disodium phosphate",
            "EcoCyc: CPD0-2412",
            "KEGG: C13558",
            "MetaCyc: CPD0-2412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -261.97,
        "deltagerr": 0.5,
        "formula": "HNa2O4P",
        "id": "cpd09464",
        "inchikey": "BNIILDVGGAEEIG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Disodium phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.90;1:4:1.80;1:5:6.95;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toyomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aburamycin B; Chromomycin A3; Toyomycin; chromomycin A3",
            "KEGG: C13569",
            "MetaCyc: CPD-14362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.05,
        "deltagerr": 5.56,
        "formula": "C57H82O26",
        "id": "cpd09465",
        "inchikey": "ZYVSOIYQKUDENJ-WKSBCEQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1182.0,
        "name": "Toyomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.24;1:29:13.76;1:39:13.34;1:48:12.90;1:65:9.23;1:66:7.84;1:75:15.24;1:76:12.24",
        "pkb": "1:10:-3.26;1:29:-3.33;1:39:-3.58;1:48:-3.58;1:65:-6.28;1:66:-5.79;1:75:-3.09;1:76:-3.95",
        "smiles": "CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A2-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichomycin A2 factor 1; Teicoplanin A2-1",
            "KEGG: C13587"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C88H96Cl2N9O33",
        "id": "cpd09466",
        "inchikey": "YMWQIYMUNZBOOV-FEHVOAPLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1874.0,
        "name": "Teicoplanin A2-1",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.53;1:31:10.01;1:62:9.07;1:67:3.04;1:70:9.49;1:78:8.68;1:87:8.18",
        "pkb": "1:62:-6.09;1:70:-5.73;1:78:-6.03;1:87:-6.33;1:92:7.09",
        "smiles": "CCCCC/C=C/CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=[OH+])[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H]([NH3+])c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3C(C(=O)[O-])NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A2-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichomycin A2 factor 3; Teicoplanin A2-3",
            "KEGG: C13588"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C88H98Cl2N9O33",
        "id": "cpd09467",
        "inchikey": "BJNLLBUOHPVGFT-PTQULGGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1876.0,
        "name": "Teicoplanin A2-3",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.53;1:31:10.01;1:62:9.07;1:67:3.04;1:70:9.49;1:78:8.68;1:87:8.18",
        "pkb": "1:62:-6.09;1:70:-5.73;1:78:-6.03;1:87:-6.33;1:92:7.09",
        "smiles": "CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=[OH+])[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H]([NH3+])c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3C(C(=O)[O-])NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metipranolol hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Metipranolol hydrochloride",
            "KEGG: C13591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.43,
        "deltagerr": 2.09,
        "formula": "C17H28ClNO4",
        "id": "cpd09468",
        "inchikey": "BLWNYSZZZWQCKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Metipranolol hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:-7.00;2:18:14.09",
        "pkb": "2:13:-7.17;2:14:-5.20;2:18:-3.20;2:19:9.67",
        "smiles": "CC(=O)Oc1c(C)cc(OCC(O)C[NH2+]C(C)C)c(C)c1C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A2-4",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichomycin A2 factor 4; Teicoplanin A2-4",
            "KEGG: C13610"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C89H100Cl2N9O33",
        "id": "cpd09469",
        "inchikey": "KSPOYQQCANXEDC-SAQQQPRKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1890.0,
        "name": "Teicoplanin A2-4",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.53;1:31:10.01;1:62:9.07;1:67:3.04;1:70:9.49;1:78:8.68;1:87:8.18",
        "pkb": "1:62:-6.09;1:70:-5.73;1:78:-6.03;1:87:-6.33;1:92:7.09",
        "smiles": "CCC(C)CCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=[OH+])[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H]([NH3+])c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3C(C(=O)[O-])NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A2-5",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichomycin A2 factor 5; Teicoplanin A2-5",
            "KEGG: C13612"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C89H100Cl2N9O33",
        "id": "cpd09470",
        "inchikey": "FHBQKTSCJKPYIO-STYJNPIMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1890.0,
        "name": "Teicoplanin A2-5",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.53;1:31:10.01;1:62:9.07;1:67:3.04;1:70:9.49;1:78:8.68;1:87:8.18",
        "pkb": "1:62:-6.09;1:70:-5.73;1:78:-6.03;1:87:-6.33;1:92:7.09",
        "smiles": "CC(=[OH+])N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H]([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)NC(C(=O)[O-])c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A3-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Teicoplanin A3-1",
            "KEGG: C13613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H68Cl2N8O28",
        "id": "cpd09471",
        "inchikey": "SUFIXUDUKRJOBH-NFRMYJKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1561.0,
        "name": "Teicoplanin A3-1",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.34;1:57:9.11;1:62:3.04;1:65:9.57;1:72:8.71;1:81:8.23;1:100:7.53",
        "pkb": "1:57:-6.09;1:65:-5.73;1:72:-6.03;1:81:-6.33;1:86:6.93;1:100:-6.69",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H]([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)NC(C(=O)[O-])c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrabromobisphenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5,5'-Tetrabromobisphenol A; Tetrabromobisphenol A",
            "KEGG: C13620"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 79.25,
        "deltagerr": 5.06,
        "formula": "C15H11Br4O2",
        "id": "cpd09472",
        "inchikey": "VEORPZCZECFIRK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "Tetrabromobisphenol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.18;1:17:6.57",
        "pkb": "1:7:-7.38;1:17:-7.38",
        "smiles": "CC(C)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c(O)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tribromobisphenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5-Tribromobisphenol A; Tribromobisphenol A",
            "KEGG: C13621"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 87.31,
        "deltagerr": 4.18,
        "formula": "C15H12Br3O2",
        "id": "cpd09473",
        "inchikey": "WYBOEVJIVYIEJL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Tribromobisphenol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:6.86;1:17:8.25",
        "pkb": "1:7:-7.38;1:17:-6.66",
        "smiles": "CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibromobisphenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Dibromobisphenol A; Dibromobisphenol A",
            "KEGG: C13622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.96,
        "deltagerr": 2.44,
        "formula": "C15H14Br2O2",
        "id": "cpd09474",
        "inchikey": "CKNCVRMXCLUOJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Dibromobisphenol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.54;1:17:7.93",
        "pkb": "1:7:-6.66;1:17:-6.66",
        "smiles": "CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monobromobisphenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Monobromobisphenol A; Monobromobisphenol A",
            "KEGG: C13623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.6,
        "deltagerr": 1.76,
        "formula": "C15H15BrO2",
        "id": "cpd09475",
        "inchikey": "VENULINRALIKKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Monobromobisphenol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.23;1:17:10.09",
        "pkb": "1:7:-6.66;1:17:-5.46",
        "smiles": "CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-Hydroxyphenyl)propane; 4,4'-(propane-2,2-diyl)diphenol; BPA; Bisphenol A; bisphenol A",
            "KEGG: C13624",
            "MetaCyc: CPD-18833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.23,
        "deltagerr": 1.65,
        "formula": "C15H16O2",
        "id": "cpd09476",
        "inchikey": "IISBACLAFKSPIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Bisphenol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.78;1:17:10.39",
        "pkb": "1:7:-5.46;1:17:-5.46",
        "smiles": "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene",
            "KEGG: C13625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.84,
        "deltagerr": 1.79,
        "formula": "C18H20O2",
        "id": "cpd09477",
        "inchikey": "MZLYLGGRVAFGBY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.29;1:14:9.43",
        "pkb": "1:7:-5.45;1:14:-5.95",
        "smiles": "C=C(CC(C)(C)c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BPAcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxybisphenol; 5-Hydroxybisphenol A; BPAcatechol",
            "KEGG: C13626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.99,
        "deltagerr": 1.91,
        "formula": "C15H16O3",
        "id": "cpd09478",
        "inchikey": "YGFAMQHMUSBLBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "BPAcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.79;1:17:10.16;1:18:9.28",
        "pkb": "1:7:-6.27;1:17:-5.46;1:18:-6.30",
        "smiles": "CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BPAquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Bisphenol-o-quinone; BPAquinone",
            "KEGG: C13628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.28,
        "deltagerr": 2.33,
        "formula": "C15H14O3",
        "id": "cpd09479",
        "inchikey": "NZZDOSANPOZUPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "BPAquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.49",
        "pkb": "1:7:-8.98;1:17:-5.96",
        "smiles": "CC(C)(C1=CC(=O)C(=O)C=C1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Bis(4-hydroxyphenyl)-2-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Bis(4-hydroxyphenyl)-2-propanol; 1,2-bis(4-hydroxyphenyl)-2-propanol",
            "AlgaGEM: S_1_44_2_45_Bis_40_4_45_hydroxyphenyl_41__45_2_45_propanol_c",
            "KEGG: C13629",
            "MetaCyc: CPD-18836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.58,
        "deltagerr": 1.35,
        "formula": "C15H16O3",
        "id": "cpd09480",
        "inchikey": "ODPHPWGPPAECAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "1,2-Bis(4-hydroxyphenyl)-2-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.24;1:16:9.39;1:17:14.39",
        "pkb": "1:8:-5.46;1:16:-5.96;1:17:-3.13",
        "smiles": "CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Ethoxyresorufin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Ethoxyphenoxazone; 7-Ethoxyresorufin",
            "KEGG: C13630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.38,
        "deltagerr": 3.07,
        "formula": "C14H11NO3",
        "id": "cpd09481",
        "inchikey": "CRCWUBLTFGOMDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "7-Ethoxyresorufin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.76;1:10:-0.98;1:16:-4.22",
        "smiles": "CCOc1ccc2nc3ccc(=O)cc-3oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Bis(4-hydroxyphenyl)-1-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-hydroxyphenyl)-1-propanol",
            "KEGG: C13631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.82,
        "deltagerr": 1.62,
        "formula": "C15H16O3",
        "id": "cpd09482",
        "inchikey": "HHOUSCIEKLBSGQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "2,2-Bis(4-hydroxyphenyl)-1-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.68;1:16:10.29;1:18:15.10",
        "pkb": "1:7:-5.47;1:16:-5.47;1:18:-2.80",
        "smiles": "CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dihydroxy-alpha-methylstilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-(1E)-prop-1-ene-1,2-diyldiphenol; 4,4'-Dihydroxy-alpha-methylstilbene",
            "AlgaGEM: S_4_44_4_39__45_Dihydroxy_45_alpha_45_methylstilbene_c",
            "KEGG: C13632",
            "MetaCyc: CPD-18837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.49,
        "deltagerr": 1.46,
        "formula": "C15H14O2",
        "id": "cpd09483",
        "inchikey": "PMNXCGMIMVLCRP-ZHACJKMWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "4,4'-Dihydroxy-alpha-methylstilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.27;1:16:8.67",
        "pkb": "1:8:-6.45;1:16:-6.45",
        "smiles": "C/C(=C\\c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Bis(4-hydroxyphenyl)-propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-hydroxyphenyl)-propanoic acid",
            "KEGG: C13633"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.97,
        "deltagerr": 1.62,
        "formula": "C15H13O4",
        "id": "cpd09484",
        "inchikey": "YWXSOBSAHZIXED-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "2,2-Bis(4-hydroxyphenyl)-propanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.20;1:16:9.80;1:19:3.81",
        "pkb": "1:7:-5.96;1:16:-5.96",
        "smiles": "CC(C(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Bis(4-hydroxyphenyl)-1,2-propanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis(4-hydroxyphenyl)-1,2-propanediol",
            "AlgaGEM: S_2_44_3_45_Bis_40_4_45_hydroxyphenyl_41__45_1_44_2_45_propanediol_c",
            "KEGG: C13634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.17,
        "deltagerr": 1.32,
        "formula": "C15H16O4",
        "id": "cpd09485",
        "inchikey": "ABSPGUJLBOZTPT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "2,3-Bis(4-hydroxyphenyl)-1,2-propanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.23;1:16:9.38;1:17:13.35;1:19:15.24",
        "pkb": "1:8:-5.46;1:16:-5.96;1:17:-3.57;1:19:-3.11",
        "smiles": "OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Ethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-ethyl-4-hydroxybenzene; 4-Ethylphenol; 4-ethylphenol; p-Ethylphenol; p-ethylphenol",
            "KEGG: C13637",
            "MetaCyc: CPD-10596"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.0,
        "deltagerr": 0.68,
        "formula": "C8H10O",
        "id": "cpd09488",
        "inchikey": "HXDOZKJGKXYMEW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "p-Ethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.32",
        "pkb": "1:7:-5.44",
        "smiles": "CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4'-Hydroxyphenyl)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4'-Hydroxyphenyl)ethanol; 4-(1-Hydroxyethyl)phenol; 4-Hydroxy-alpha-methyl-benzenemethanol",
            "AlgaGEM: S_1_45__40_4_39__45_Hydroxyphenyl_41_ethanol_c",
            "KEGG: C13638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.64,
        "deltagerr": 0.66,
        "formula": "C8H10O2",
        "id": "cpd09489",
        "inchikey": "PMRFBLQVGJNGLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "1-(4'-Hydroxyphenyl)ethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.47;1:10:14.97",
        "pkb": "1:7:-5.96;1:10:-2.88",
        "smiles": "CC(O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mCPBG",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3-Chlorophenyl)biguanide; m-Chlorophenylbiguanide; mCPBG",
            "KEGG: C13646"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 35.48,
        "deltagerr": 3.12,
        "formula": "C8H12ClN5",
        "id": "cpd09491",
        "inchikey": "DIHXJZHAIHGSAW-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "mCPBG",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.15",
        "pkb": "1:8:-6.36;1:10:8.04;1:13:10.15",
        "smiles": "NC(=[NH2+])NC(=[NH2+])Nc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Debrisoquin",
        "abstract_compound": null,
        "aliases": [
            "Name: Debrisoquin; Debrisoquine",
            "BiGG: debrisoquine",
            "KEGG: C13650"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 203.37,
        "deltagerr": 2.13,
        "formula": "C10H14N3",
        "id": "cpd09492",
        "inchikey": "JWPGJSVJDAJRLW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Debrisoquin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-1.70;1:13:12.47",
        "smiles": "NC(=[NH2+])N1CCc2ccccc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ampicillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Ampicillin sodium",
            "KEGG: C13652"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -89.7,
        "deltagerr": 1.98,
        "formula": "C16H19N3NaO4S",
        "id": "cpd09493",
        "inchikey": "KLOHDWPABZXLGI-YWUHCJSESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Ampicillin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.24;1:13:11.97;2:1:3.09",
        "pkb": "1:15:-6.99;1:16:-5.82;1:19:7.23",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetracycline hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetracycline hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H24N2O8",
        "id": "cpd09495",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "Tetracycline hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Argipressin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-L-Arginine vasopressin; AVP; Arg-vasopressin; Argipressin",
            "KEGG: C13662"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -271.42,
        "deltagerr": 6.8,
        "formula": "C46H67N15O12S2",
        "id": "cpd09496",
        "inchikey": "KBZOIRJILGZLEJ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1084.0,
        "name": "Argipressin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.47;1:25:12.92;1:42:12.13;1:53:11.37;1:69:9.50",
        "pkb": "1:33:-1.02;1:39:7.65;1:69:-5.96;1:72:11.80",
        "smiles": "NC(=[NH2+])NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC([NH3+])C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-HTQ",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-HTQ; Bufotenidine; N,N,N-Trimethylserotonin",
            "KEGG: C13664"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 71.86,
        "deltagerr": 2.5,
        "formula": "C13H19N2O",
        "id": "cpd09498",
        "inchikey": "HIYGARYIJIZXGW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "5-HTQ",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.76;1:10:9.55",
        "pkb": "1:10:-5.51",
        "smiles": "C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Me 5-HT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Me 5-HT; 2-Methyl-5-hydroxytryptamine",
            "KEGG: C13665"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 143.92,
        "deltagerr": 1.36,
        "formula": "C11H15N2O",
        "id": "cpd09499",
        "inchikey": "WYWNEDARFVJQSG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "2-Me 5-HT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.33;1:12:9.32",
        "pkb": "1:12:-5.51;1:13:10.01",
        "smiles": "Cc1[nH]c2ccc(O)cc2c1CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropisetron",
        "abstract_compound": null,
        "aliases": [
            "Name: Tropisetron",
            "KEGG: C13666"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H21N2O2",
        "id": "cpd09500",
        "inchikey": "ZNRGQMMCGHDTEI-ITGUQSILSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Tropisetron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:12.18",
        "pkb": "1:7:9.34;1:13:-7.08",
        "smiles": "C[NH+]1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NBQX",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline; NBQX",
            "KEGG: C13667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8N4O6S",
        "id": "cpd09501",
        "inchikey": "UQNAFPHGVPVTAL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "NBQX",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.75;1:4:9.87;1:21:9.24",
        "pkb": "1:10:-6.19",
        "smiles": "NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CNQX",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Cyano-7-nitroquinoxaline-2,3-dione; CNQX",
            "KEGG: C13668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H4N4O4",
        "id": "cpd09502",
        "inchikey": "RPXVIAFEQBNEAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "CNQX",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.79;1:4:9.75",
        "pkb": "1:13:-6.18",
        "smiles": "N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Talampanel",
        "abstract_compound": null,
        "aliases": [
            "Name: Talampanel",
            "KEGG: C13670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.62,
        "deltagerr": 1.92,
        "formula": "C19H19N3O3",
        "id": "cpd09503",
        "inchikey": "JACAAXNEHGBPOQ-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Talampanel",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:0.99;1:16:-6.25;1:18:-5.35;1:25:3.38",
        "smiles": "CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-F-Willardiine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-F-Willardiine; 5-Fluorowillardiine",
            "KEGG: C13671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.29,
        "deltagerr": 1.39,
        "formula": "C7H8FN3O4",
        "id": "cpd09504",
        "inchikey": "DBWPFHJYSTVBCZ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "(S)-F-Willardiine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:7.97;1:13:1.72",
        "pkb": "1:8:-7.78;1:15:8.65",
        "smiles": "[NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-AMPA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid; (S)-AMPA; alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid",
            "KEGG: C13672"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.38,
        "deltagerr": 1.84,
        "formula": "C7H9N2O4",
        "id": "cpd09505",
        "inchikey": "UUDAMDVQRQNNHZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "(S)-AMPA",
        "notes": [
            "GC"
        ],
        "pka": "1:6:6.18;1:11:1.56",
        "pkb": "1:5:-1.05;1:7:-8.44;1:10:7.80",
        "smiles": "Cc1onc([O-])c1CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-ACPA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid; (S)-ACPA",
            "KEGG: C13673"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -171.7,
        "deltagerr": 1.7,
        "formula": "C8H9N2O5",
        "id": "cpd09506",
        "inchikey": "JDNMYUBSFDGCSX-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "(S)-ACPA",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.55;1:15:4.06",
        "pkb": "1:5:-8.91;1:7:-2.86;1:10:9.21",
        "smiles": "Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthylacetylspermine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthylacetylspermine",
            "KEGG: C13674"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 387.77,
        "deltagerr": 2.76,
        "formula": "C22H37N4O",
        "id": "cpd09507",
        "inchikey": "ZUINPPQIQARTKX-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "1-Naphthylacetylspermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.14",
        "pkb": "1:10:-2.21;1:18:10.79;1:23:10.18;1:27:8.15",
        "smiles": "[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CX-516",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Piperidinyl-6-quinoxalinyl-methanone; Ampalex; CX-516",
            "KEGG: C13675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 203.3,
        "deltagerr": 1.85,
        "formula": "C14H15N3O",
        "id": "cpd09508",
        "inchikey": "ANDGGVOPIJEHOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "CX-516",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:1.13;1:4:-4.71;1:18:-1.41",
        "smiles": "O=C(c1ccc2nccnc2c1)N1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LY395153",
        "abstract_compound": null,
        "aliases": [
            "Name: LY395153",
            "KEGG: C13676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24N2O3S",
        "id": "cpd09509",
        "inchikey": "SQLIWPPPMPRBNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "LY395153",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.89;1:17:11.37",
        "pkb": "1:20:-3.89",
        "smiles": "CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MBTA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(N-Maleimido)benzyltrimethylammonium iodide; MBTA",
            "KEGG: C13677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.11,
        "deltagerr": 2.44,
        "formula": "C14H17IN2O2",
        "id": "cpd09510",
        "inchikey": "CYQZRTCPSJCHIO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "MBTA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:15.43;2:1:-9.00",
        "pkb": "1:13:-0.21;1:14:-4.41",
        "smiles": "C[N+](C)(C)Cc1ccc(N2C(=O)C=CC2=O)cc1.[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MPTA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(N-Maleimido)phenyltrimethylammonium iodide; MPTA",
            "KEGG: C13678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.49,
        "deltagerr": 2.44,
        "formula": "C13H15IN2O2",
        "id": "cpd09511",
        "inchikey": "BFXYMHXQRLNFAF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "MPTA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-9.00",
        "pkb": "2:16:-0.22;2:17:-4.42",
        "smiles": "C[N+](C)(C)c1ccc(N2C(=O)C=CC2=O)cc1.[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DAPA",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(3-azidopyridinium)-1,10-decane perchlorate; DAPA",
            "KEGG: C13679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28Cl2N8",
        "id": "cpd09512",
        "inchikey": "KVRMFYJZXMVCOK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "DAPA",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.56;1:22:19.16;2:1:-7.00;3:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-].[Cl-].[N-]=[N+]=Nc1ccc[n+](CCCCCCCCCC[n+]2cccc(N=[N+]=[N-])c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lophotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lophotoxin",
            "KEGG: C13680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H24O8",
        "id": "cpd09513",
        "inchikey": "KGRIGHVGXOOCOY-ALYDTWDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Lophotoxin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-2.97;1:19:-7.42;1:20:-7.95;1:21:-4.06;1:22:-4.65;1:26:-6.83",
        "smiles": "C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDF",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Dimethylaminobenzenediazonium fluoroborate; p-N,N-(Dimethylamino)phenyldiazonium fluoroborate",
            "KEGG: C13681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10BF4N3",
        "id": "cpd09514",
        "inchikey": "KLSVPEXDCDPIFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "DDF",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-3.54",
        "smiles": "c1c(ccc(c1)N(C)C)[N+]#N.[B+3]([F-])([F-])([F-])[F-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydro-beta-erythroidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydro-beta-erythroidine",
            "KEGG: C13682"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
        "id": "cpd09515",
        "inchikey": "ALSKYCOJJPXPFS-BBRMVZONSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Dihydro-beta-erythroidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:9.06;1:17:-4.48;1:19:-7.12",
        "smiles": "CO[C@H]1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)[C@]23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histrionicotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Histrionicotoxin",
            "KEGG: C13683"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 251.81,
        "deltagerr": 11.16,
        "formula": "C19H26NO",
        "id": "cpd09516",
        "inchikey": "JBRYWENFVHQBGY-GFSCOHCQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Histrionicotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.84",
        "pkb": "1:2:10.52;1:14:-2.87",
        "smiles": "C#C/C=C/C[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C#C)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clindamycin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Clindamycin hydrochloride",
            "KEGG: C13684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.5,
        "deltagerr": 2.34,
        "formula": "C18H34Cl2N2O5S",
        "id": "cpd09517",
        "inchikey": "AUODDLQVRAJAJM-XJQDNNTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Clindamycin hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.41;1:10:13.64;1:11:14.83;1:13:13.08;2:1:-7.00",
        "pkb": "1:6:-4.60;1:9:-3.75;1:10:-3.66;1:11:-3.64;1:19:-2.64;1:20:7.55",
        "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[NH+](C)C1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cunaniol",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14O2",
        "id": "cpd09519",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Cunaniol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "delta-Guanidinovaleric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-guanidinopentanoic acid; DGVA; delta-Guanidinovaleric acid; delta-guanidinovalerate; delta-guanidinovaleric acid",
            "KEGG: C13688",
            "MetaCyc: CPD-6942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.17,
        "deltagerr": 1.34,
        "formula": "C6H13N3O2",
        "id": "cpd09520",
        "inchikey": "UKUBCVAQGIZRHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "delta-Guanidinovaleric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.26",
        "pkb": "1:6:-0.56;1:11:12.44",
        "smiles": "NC(=[NH2+])NCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-Benzenesulfonium diazonium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: m-Benzenesulfonium diazonium chloride",
            "KEGG: C13689"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4ClN2O3S",
        "id": "cpd09521",
        "inchikey": "VVIIRGAZGBCWCA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "m-Benzenesulfonium diazonium chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:10:-3.39;2:1:-7.00",
        "pkb": "",
        "smiles": "N#[N+]c1ccccc1S(=O)(=O)[O-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dopamine 3-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate); 5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate; Dopamine 3-O-sulfate; Dopamine 3-sulfate; dopamine 3-O-sulfate",
            "BiGG: dopasf",
            "KEGG: C13690",
            "MetaCyc: CPD-7649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.87,
        "deltagerr": 1.28,
        "formula": "C8H11NO5S",
        "id": "cpd09522",
        "inchikey": "NZKRYJGNYPYXJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Dopamine 3-O-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:10.55;1:15:-2.07",
        "pkb": "1:10:9.69;1:11:-4.38",
        "smiles": "[NH3+]CCc1ccc(O)c(OS(=O)(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dopamine 4-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dopamine 4-O-sulfate",
            "KEGG: C13691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.87,
        "deltagerr": 1.28,
        "formula": "C8H11NO5S",
        "id": "cpd09523",
        "inchikey": "DEKNNWJXAQTLFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Dopamine 4-O-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-2.08;1:14:10.38",
        "pkb": "1:14:-4.42;1:15:9.64",
        "smiles": "[NH3+]CCc1ccc(OS(=O)(=O)[O-])c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentetrazol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentetrazol; Pentylenetetrazole",
            "KEGG: C13692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.56,
        "deltagerr": 2.57,
        "formula": "C6H10N4",
        "id": "cpd09524",
        "inchikey": "CWRVKFFCRWGWCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Pentetrazol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-5.45;1:10:-0.63",
        "smiles": "C1CCc2nnnn2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THIP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol; Gaboxadol; THIP",
            "KEGG: C13693"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.95,
        "deltagerr": 2.41,
        "formula": "C6H8N2O2",
        "id": "cpd09525",
        "inchikey": "ZXRVKCBLGJOCEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "THIP",
        "notes": [
            "GC"
        ],
        "pka": "1:3:5.12",
        "pkb": "1:4:-5.82;1:6:-7.80;1:8:8.85",
        "smiles": "O=c1[n-]oc2c1CC[NH2+]C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoguvacine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoguvacine",
            "KEGG: C13694"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.69,
        "deltagerr": 1.94,
        "formula": "C6H9NO2",
        "id": "cpd09526",
        "inchikey": "KRVDMABBKYMBHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Isoguvacine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.15",
        "pkb": "1:6:9.98",
        "smiles": "O=C([O-])C1=CC[NH2+]CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ZAPA",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-3-((Aminoiminomethyl)thio)-2-propenoic acid; 3-((Aminoiminomethyl)thio)-2-propenoic acid; ZAPA",
            "KEGG: C13695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.14,
        "deltagerr": 1.7,
        "formula": "C4H6N2O2S",
        "id": "cpd09527",
        "inchikey": "QEYNZJBVNYDZKZ-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "ZAPA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.70",
        "pkb": "1:4:9.99",
        "smiles": "NC(=[NH2+])S/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-TACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-TACP; (+)-trans-(1S,3S)-3-Aminocyclopentane-1-carboxylic acid; trans-3-Aminocyclopentane-1-carboxylic acid",
            "KEGG: C13696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.13,
        "deltagerr": 0.89,
        "formula": "C6H11NO2",
        "id": "cpd09528",
        "inchikey": "MLLSSTJTARJLHK-RFZPGFLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "(+)-TACP",
        "notes": [
            "GC"
        ],
        "pka": "1:9:4.37",
        "pkb": "1:6:10.46",
        "smiles": "[NH3+][C@@H]1CC[C@@H](C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DPC",
        "abstract_compound": null,
        "aliases": [
            "Name: DPC; Diphenylamine-2-carboxylic acid; Fenamic acid",
            "KEGG: C13697"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 89.75,
        "deltagerr": 1.26,
        "formula": "C13H10NO2",
        "id": "cpd09529",
        "inchikey": "ZWJINEZUASEZBH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "DPC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.95;1:15:3.88",
        "pkb": "1:7:-1.64",
        "smiles": "O=C([O-])c1ccccc1Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NFA",
        "abstract_compound": null,
        "aliases": [
            "Name: NFA; Niflumic acid",
            "KEGG: C13698"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H8F3N2O2",
        "id": "cpd09530",
        "inchikey": "JZFPYUNJRRFVQU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "NFA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.44;1:15:1.88",
        "pkb": "1:7:-8.76;1:13:5.30",
        "smiles": "O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A9C",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Anthroic acid; A9C; Anthracene-9-carboxylic acid",
            "KEGG: C13699"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 77.21,
        "deltagerr": 2.6,
        "formula": "C15H9O2",
        "id": "cpd09531",
        "inchikey": "XGWFJBFNAQHLEF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "A9C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:3.19",
        "pkb": "",
        "smiles": "O=C([O-])c1c2ccccc2cc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Chlorophenoxy)propionic acid; 2-(p-Chlorophenoxy)propionic acid; CPP",
            "KEGG: C13701"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.15,
        "deltagerr": 0.98,
        "formula": "C9H8ClO3",
        "id": "cpd09533",
        "inchikey": "DKHJWWRYTONYHB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "CPP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.27",
        "pkb": "1:7:-4.90",
        "smiles": "CC(Oc1ccc(Cl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SITS",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid; SITS",
            "KEGG: C13702"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12N2O7S3",
        "id": "cpd09534",
        "inchikey": "YJCCSLGGODRWKK-NSCUHMNNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "SITS",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.18;1:25:-2.99;1:29:-2.31",
        "pkb": "1:18:-1.69;1:21:-4.43",
        "smiles": "CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-94",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-94; Indanyloxyacetic acid",
            "KEGG: C13703"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.77,
        "deltagerr": 3.31,
        "formula": "C17H17Cl2O4",
        "id": "cpd09535",
        "inchikey": "RNOJGTHBMJBOSP-KRWDZBQOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "IAA-94",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:3.06",
        "pkb": "1:16:-7.73;1:19:-4.96",
        "smiles": "C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TS-TM-calix(4)arene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,11,17,23-Tetrasulfonato-25,26,27,28-tetramethoxy-calix(4)arene; TS-TM-calix(4)arene",
            "KEGG: C13704"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H28O16S4",
        "id": "cpd09536",
        "inchikey": "MAEQQHLPBNHRBX-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 796.0,
        "name": "TS-TM-calix(4)arene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:-3.00;1:42:-2.51;1:45:-2.08;1:47:-1.57",
        "pkb": "1:29:-4.27;1:30:-4.69;1:31:-5.04;1:32:-5.47",
        "smiles": "COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1OC)Cc1cc(S(=O)(=O)[O-])cc(c1OC)Cc1cc(S(=O)(=O)[O-])cc(c1OC)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NPPB",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Nitro-2-(3-phenylpropylamino)benzoic acid; NPPB",
            "KEGG: C13705"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15N2O4",
        "id": "cpd09537",
        "inchikey": "WBSMIPAMAXNXFS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "NPPB",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.55;1:19:4.19",
        "pkb": "1:10:-1.52",
        "smiles": "O=C([O-])c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNDS",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dinitrostilbene-2,2'-disulfonic acid; DNDS",
            "KEGG: C13706"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8N2O10S2",
        "id": "cpd09538",
        "inchikey": "UETHPMGVZHBAFB-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "DNDS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-3.27;1:20:-2.53",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RU-0211",
        "abstract_compound": null,
        "aliases": [
            "Name: Lubiprostone; RU-0211",
            "KEGG: C13707"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31F2O5",
        "id": "cpd09539",
        "inchikey": "WGFOBBZOWHGYQH-MXHNKVEKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "RU-0211",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.70;1:18:4.30;1:20:9.68",
        "pkb": "1:8:-7.48;1:9:-4.40;1:20:-5.13",
        "smiles": "CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IBMX",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Isobutyl-1-methyxanthine; 3-isobuthyl-1-methylxanthine; 3-isobutyl-1-methylxanthine; IBMX",
            "KEGG: C13708",
            "MetaCyc: CPD-5461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.69,
        "deltagerr": 1.01,
        "formula": "C10H14N4O2",
        "id": "cpd09540",
        "inchikey": "APIXJSLKIYYUKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "IBMX",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.41",
        "pkb": "1:16:2.42",
        "smiles": "CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPX",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Cyclopentyl-1,3-dipropylxanthine; CPX",
            "KEGG: C13709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 249.43,
        "deltagerr": 2.17,
        "formula": "C16H24N4O2",
        "id": "cpd09541",
        "inchikey": "FFBDFADSZUINTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "CPX",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.01",
        "pkb": "1:7:-8.64;1:15:-0.54",
        "smiles": "CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-PIOL",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-PIOL; 5-(4-Piperidyl)isoxazol-3-ol",
            "KEGG: C13710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.17,
        "deltagerr": 1.82,
        "formula": "C8H12N2O2",
        "id": "cpd09542",
        "inchikey": "YYOYGSTYWVHCJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "4-PIOL",
        "notes": [
            "GC"
        ],
        "pka": "1:3:6.46;1:7:19.82",
        "pkb": "1:2:-5.13;1:6:-7.16;1:10:10.10",
        "smiles": "O=c1cc(C2CC[NH2+]CC2)o[n-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thio-THIP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5,6,7-Tetrahydroisothiazolo[5,4-c]pyridin-3-ol; Thio-4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol; Thio-THIP",
            "KEGG: C13711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.96,
        "deltagerr": 2.44,
        "formula": "C6H8N2OS",
        "id": "cpd09543",
        "inchikey": "DZYJTJJQGHXSFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Thio-THIP",
        "notes": [
            "GC"
        ],
        "pka": "1:10:2.30",
        "pkb": "1:2:-1.11;1:8:8.40",
        "smiles": "[O-]c1nsc2c1CC[NH2+]C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-alpha-OH DHP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha-Hydroxy-5-alpha-pregnan-20-one; 3-alpha-OH DHP; 3alpha-Hydroxy-5alpha-pregnan-20-one; 3alpha-OH DHP",
            "KEGG: C13712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.93,
        "deltagerr": 7.19,
        "formula": "C21H34O2",
        "id": "cpd09544",
        "inchikey": "AURFZBICLPNKBZ-SYBPFIFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "3-alpha-OH DHP",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.40;1:22:18.30",
        "pkb": "1:22:-1.36;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-alpha-THDOC",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,21-Dihydroxy-5alpha-pregnan-20-one; 5-alpha-THDOC; 5alpha-THDOC; Allotetrahydrodeoxycorticosterone",
            "KEGG: C13713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.16,
        "deltagerr": 7.19,
        "formula": "C21H34O3",
        "id": "cpd09545",
        "inchikey": "CYKYBWRSLLXBOW-GDYGHMJCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "5-alpha-THDOC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.30;1:24:13.86",
        "pkb": "1:22:-1.36;1:23:-7.95;1:24:-3.30",
        "smiles": "C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-EMGBL",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-2-methyl-4-butyrolactone; alpha-EMGBL",
            "KEGG: C13714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.41,
        "deltagerr": 0.98,
        "formula": "C7H12O2",
        "id": "cpd09546",
        "inchikey": "DRTXQTMTWPIHLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "alpha-EMGBL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.11",
        "smiles": "CCC1(C)CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Miltirone",
        "abstract_compound": null,
        "aliases": [
            "Name: Miltirone",
            "KEGG: C13715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 197.07,
        "deltagerr": 4.36,
        "formula": "C19H22O2",
        "id": "cpd09547",
        "inchikey": "FEFAIBOZOKSLJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Miltirone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-8.68",
        "smiles": "CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RO19-4603",
        "abstract_compound": null,
        "aliases": [
            "Name: RO19-4603; Ro 19-4603",
            "KEGG: C13716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.43,
        "deltagerr": 3.45,
        "formula": "C15H17N3O3S",
        "id": "cpd09548",
        "inchikey": "ZIGMMUKDYCABPW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "RO19-4603",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:2.84;1:21:-2.80;1:22:-8.37",
        "smiles": "CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-EMGBL",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-EMGBL; beta-Ethyl-beta-methyl-gamma-butyrolactone",
            "KEGG: C13717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.41,
        "deltagerr": 0.98,
        "formula": "C7H12O2",
        "id": "cpd09549",
        "inchikey": "CHDAMWZEYINXCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "beta-EMGBL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.04",
        "smiles": "CCC1(C)COC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dieldrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dieldrin",
            "KEGG: C13718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8Cl6O",
        "id": "cpd09550",
        "inchikey": "DFBKLUNHFCTMDC-PICURKEMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Dieldrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-4.21",
        "smiles": "ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1O[C@@H]41",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocodazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Nocodazole",
            "KEGG: C13719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.02,
        "deltagerr": 2.34,
        "formula": "C14H11N3O3S",
        "id": "cpd09551",
        "inchikey": "KYRVNWMVYQXFEU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Nocodazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.11;1:10:13.92",
        "pkb": "1:7:3.34;1:10:-1.85;1:13:-9.11",
        "smiles": "COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-EMTBL",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-EMTBL; alpha-Ethyl-alpha-methyl-thiobutyrolactone",
            "KEGG: C13720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.53,
        "deltagerr": 1.03,
        "formula": "C7H12OS",
        "id": "cpd09552",
        "inchikey": "PSYRIJIIQVMBLR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "alpha-EMTBL",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-6.12",
        "smiles": "CCC1(C)CCSC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanotriphenylborate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanotriphenylborate",
            "KEGG: C13721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H15BNNa",
        "id": "cpd09553",
        "inchikey": "QNLQNWKYDWFECJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cyanotriphenylborate",
        "notes": [
            "GC"
        ],
        "pka": "2:1:3.09",
        "pkb": "",
        "smiles": "N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenophostin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenophostin B",
            "KEGG: C13722"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -630.07,
        "deltagerr": 1.21,
        "formula": "C18H22N5O19P3",
        "id": "cpd09554",
        "inchikey": "ZYMMXLQDBUGSID-WKGHCRPTSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 708.0,
        "name": "Adenophostin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:-0.31;1:22:5.31;1:35:0.15;1:37:5.77;1:43:1.21;1:44:6.28",
        "pkb": "1:15:4.73;1:17:-3.39",
        "smiles": "CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Patent blue",
        "abstract_compound": null,
        "aliases": [
            "Name: Blue VRS; Patent blue",
            "KEGG: C13725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H31N2NaO6S2",
        "id": "cpd09555",
        "inchikey": "SJEYSFABYSGQBG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Patent blue",
        "notes": [
            "GC"
        ],
        "pka": "1:20:-1.79;1:30:-2.52;2:1:3.09",
        "pkb": "1:14:5.33",
        "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenophostin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenophostin A",
            "KEGG: C13727"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -615.13,
        "deltagerr": 1.07,
        "formula": "C16H20N5O18P3",
        "id": "cpd09556",
        "inchikey": "RENVITLQVBEFDT-MZQFDOALSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "Adenophostin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:-0.31;1:22:5.32;1:34:0.15;1:36:5.77;1:38:1.21;1:39:6.28",
        "pkb": "1:15:4.73;1:17:-3.39",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]2O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-AP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-AP; 4-Aminopyridine",
            "KEGG: C13728"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 109.25,
        "deltagerr": 1.09,
        "formula": "C5H7N2",
        "id": "cpd09557",
        "inchikey": "NUKYPUAOHBNCPY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "4-AP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:8.95;1:7:-4.94",
        "smiles": "Nc1cc[nH+]cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinacidil",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinacidil",
            "KEGG: C13729"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 107.66,
        "deltagerr": 6.14,
        "formula": "C13H22N5O",
        "id": "cpd09558",
        "inchikey": "AFJCNBBHEVLGCZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Pinacidil",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.79;1:12:16.28;2:1:15.70",
        "pkb": "1:2:8.16;1:4:-6.56;1:9:2.85;1:12:-7.25;2:1:-1.80",
        "smiles": "CC(N/C(NC#N)=[NH+]/c1ccncc1)C(C)(C)C.O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LY382884",
        "abstract_compound": null,
        "aliases": [
            "Name: LY382884",
            "KEGG: C13730"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.55,
        "deltagerr": 2.29,
        "formula": "C18H22NO4",
        "id": "cpd09559",
        "inchikey": "YVMADKYPKNLVGU-BVUBDWEXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "LY382884",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.24;1:22:1.82",
        "pkb": "1:18:10.55",
        "smiles": "O=C([O-])c1ccc(C[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NS-102",
        "abstract_compound": null,
        "aliases": [
            "Name: NS-102",
            "KEGG: C13731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11N3O4",
        "id": "cpd09560",
        "inchikey": "SCDBMLHUXJBJSS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "NS-102",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.11;1:17:6.46",
        "pkb": "1:14:-9.41;1:15:-4.49",
        "smiles": "O=C1Nc2c(cc([N+](=O)[O-])c3c2CCCC3)/C1=N\\[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Domoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-L-proline; Domoic acid; Domoic_acid; domoic acid",
            "KEGG: C13732",
            "MetaCyc: CPD-18737"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -2.81,
        "deltagerr": 2.37,
        "formula": "C15H19NO6",
        "id": "cpd09561",
        "inchikey": "VZFRNCSOCOPNDB-AOKDLOFSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Domoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.86;1:18:1.68;1:22:4.22",
        "pkb": "1:3:11.59",
        "smiles": "C/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-ATPA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-ATPA",
            "KEGG: C13733"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.56,
        "deltagerr": 1.89,
        "formula": "C10H15N2O4",
        "id": "cpd09562",
        "inchikey": "PIXJURSCCVBKRF-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "(S)-ATPA",
        "notes": [
            "GC"
        ],
        "pka": "1:6:6.17;1:11:1.98",
        "pkb": "1:5:-1.24;1:7:-8.08;1:10:7.73",
        "smiles": "CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-5-phosphopentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-phosphopentanoic acid; 2-amino-5-phosphopentanoate; 2-amino-5-phosphopentanoic acid",
            "KEGG: C13734",
            "MetaCyc: CPD-16797"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.97,
        "deltagerr": 1.71,
        "formula": "C5H11NO5P",
        "id": "cpd09563",
        "inchikey": "VOROEQBFPPIACJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2-Amino-5-phosphopentanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.50;1:8:8.40;1:12:1.67",
        "pkb": "1:10:9.56",
        "smiles": "[NH3+]C(CCCP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selfotel",
        "abstract_compound": null,
        "aliases": [
            "Name: Selfotel",
            "KEGG: C13735"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -146.05,
        "deltagerr": 2.68,
        "formula": "C7H13NO5P",
        "id": "cpd09564",
        "inchikey": "LPMRCCNDNGONCD-RITPCOANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Selfotel",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:1.49;1:12:8.41;1:14:2.21",
        "pkb": "1:5:10.39",
        "smiles": "O=C([O-])[C@@H]1C[C@H](CP(=O)([O-])O)CC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Memantine",
        "abstract_compound": null,
        "aliases": [
            "Name: Memantine",
            "KEGG: C13736"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22N",
        "id": "cpd09565",
        "inchikey": "BUGYDGFZZOZRHP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Memantine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:10.70",
        "smiles": "CC12CC3CC(C)(C1)CC([NH3+])(C3)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK801",
        "abstract_compound": null,
        "aliases": [
            "Name: Dizocilpine; MK801",
            "KEGG: C13737"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H16N",
        "id": "cpd09566",
        "inchikey": "LBOJYSIDWZQNJS-CVEARBPZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "MK801",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:8.02",
        "smiles": "C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tet-glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Tetrazolyl-glycine; Tet-glycine",
            "KEGG: C13738"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.83,
        "deltagerr": 1.88,
        "formula": "C3H4N5O2",
        "id": "cpd09567",
        "inchikey": "UVJUMJAIELWIIS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Tet-glycine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:0.98;1:10:3.09",
        "pkb": "1:3:7.98;1:7:-5.44;1:9:-1.94",
        "smiles": "[NH3+]C(C(=O)[O-])c1nnn[n-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-AMAA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid; (R)-AMAA",
            "KEGG: C13739"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.0,
        "deltagerr": 1.84,
        "formula": "C6H7N2O4",
        "id": "cpd09568",
        "inchikey": "XIHYCWZNHQMZSX-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "(R)-AMAA",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.27;1:12:5.21",
        "pkb": "1:3:7.50;1:8:-7.72;1:9:-1.56",
        "smiles": "Cc1onc([O-])c1[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,beta-Methylene ATP",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,beta-Methylene ATP",
            "KEGG: C13740"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -623.23,
        "deltagerr": 3.07,
        "formula": "C11H15N5O12P3",
        "id": "cpd09569",
        "inchikey": "CAWZRIXWFRFUQB-IOSLPCCCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "alpha,beta-Methylene ATP",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.03;1:6:7.61;1:7:3.22;1:22:12.60;1:29:0.97",
        "pkb": "1:14:-7.46;1:17:-1.05;1:22:-3.85;1:23:4.93",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMP-PCP",
        "abstract_compound": null,
        "aliases": [
            "Name: AMP-PCP; adenosine 5'[beta,gamma-methylene]triphosphate; adenylyl methylenediphosphate; adenylyl(beta,gamma-methylene)-diphosphate; beta gamma-methylene-ATP; beta,gamma-Methylene ATP",
            "EcoCyc: CPD0-1465",
            "KEGG: C13741",
            "MetaCyc: CPD0-1465"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -698.23,
        "deltagerr": 3.07,
        "formula": "C11H14N5O14P3",
        "id": "cpd09570",
        "inchikey": "VEALUEQCXCEZHU-IOSLPCCCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "AMP-PCP",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.60;1:21:3.32;1:26:1.38;1:29:8.19;1:30:1.11",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCOP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ATP-gamma-S",
        "abstract_compound": null,
        "aliases": null,
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O12P3S",
        "id": "cpd09571",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 519.0,
        "name": "ATP-gamma-S",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "ADP-gamma-S",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-gamma-S; Adenosine 5-O-(3-thiodiphophate)",
            "KEGG: C13743"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N5O9P2S",
        "id": "cpd09572",
        "inchikey": "HCIKUKNAJRJFOW-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "ADP-gamma-S",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:21:2.02;1:25:0.90;1:26:8.46",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-3.85;1:15:4.93;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)[S-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BzATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-O-(4-Benzoyl)benzoyl ATP; 3'-O-(4-benzoyl)-benzoic-adenosine 5'-triphosphate; Bz2ATP; BzATP",
            "EcoCyc: CPD0-1552",
            "KEGG: C13744",
            "MetaCyc: CPD0-1552"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -462.38,
        "deltagerr": 1.69,
        "formula": "C24H21N5O15P3",
        "id": "cpd09573",
        "inchikey": "AWJJLYZBWRIBCZ-UGTJMOTHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.0,
        "name": "BzATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:0.90;1:6:7.42;1:7:1.55;1:22:12.56;1:29:3.29",
        "pkb": "1:14:-7.46;1:17:-1.06;1:22:-3.86;1:23:4.93",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PPADS",
        "abstract_compound": null,
        "aliases": [
            "Name: PPADS; Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid",
            "KEGG: C13745"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -448.43,
        "deltagerr": 6.86,
        "formula": "C14H10N3O12PS2",
        "id": "cpd09574",
        "inchikey": "PNFZSRRRZNXSMF-WUKNDPDISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "PPADS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:6.92;1:14:1.57;1:15:6.31;1:28:-3.33;1:30:-2.53",
        "pkb": "1:7:-0.17;1:10:-6.84;1:17:-8.45",
        "smiles": "Cc1nc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reactive blue 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Reactive blue 2",
            "KEGG: C13746"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -224.0,
        "deltagerr": 5.3,
        "formula": "C29H17ClN7O11S3",
        "id": "cpd09575",
        "inchikey": "JQYMGXZJTCOARG-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.0,
        "name": "Reactive blue 2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:11.57;1:29:12.78;1:43:-2.15;1:47:-2.75;1:51:-3.30",
        "pkb": "1:26:0.40;1:28:-5.91",
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paraxanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-Dimethylxanthine; 1,7-dimethylxanthine; Paraxanthine; paraxanthine",
            "AraGEM: S_1_44_7_45_Dimethylxanthine_c",
            "CornCyc: 1-7-DIMETHYLXANTHINE",
            "KEGG: C13747",
            "MetaCyc: 1-7-DIMETHYLXANTHINE",
            "PlantCyc: 1-7-DIMETHYLXANTHINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.73,
        "deltagerr": 0.96,
        "formula": "C7H8N4O2",
        "id": "cpd09576",
        "inchikey": "QUNWUDVFRNGTCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Paraxanthine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.91",
        "pkb": "1:6:-1.10;1:8:-9.65",
        "smiles": "Cn1c(=O)[nH]c2ncn(C)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MBED",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Methyl-7-bromoeudistomin D; MBED",
            "KEGG: C13748"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 106.48,
        "deltagerr": 3.96,
        "formula": "C12H7Br2N2O",
        "id": "cpd09577",
        "inchikey": "BFWFPORISPXHAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "MBED",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:6.29",
        "pkb": "1:9:-7.44;1:15:5.49",
        "smiles": "Cn1c2cnccc2c2c(Br)c([O-])c(Br)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulmazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulmazole",
            "KEGG: C13749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13N3O2S",
        "id": "cpd09578",
        "inchikey": "XMFCOYRWYYXZMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Sulmazole",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.96;1:19:15.83",
        "pkb": "1:4:-1.35;1:8:1.89;1:16:-5.47;1:20:-8.27",
        "smiles": "COc1cc(S(C)=O)ccc1-c1nc2cccnc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Batrachotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Batrachotoxin",
            "KEGG: C13750"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H43N2O6",
        "id": "cpd09579",
        "inchikey": "ISNYUQWBWALXEY-KQSRDXMQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "Batrachotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.02;1:22:13.85;1:36:15.06",
        "pkb": "1:19:-4.10;1:20:-6.10;1:21:-4.49;1:22:-3.30;1:27:8.61;1:33:-7.03",
        "smiles": "Cc1c[nH]c(C)c1C(=O)O[C@@H](C)C1=CC[C@@]23OCC[NH+](C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzamil",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzamil",
            "KEGG: C13751"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 207.3,
        "deltagerr": 1.8,
        "formula": "C13H15ClN7O",
        "id": "cpd09580",
        "inchikey": "KXDROGADUISDGY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Benzamil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.41;1:14:19.39;1:21:17.81",
        "pkb": "1:13:2.37;1:14:-7.31;1:19:-3.06;1:20:7.47;1:21:-7.55",
        "smiles": "Nc1nc(N)c(C(=O)NC(=[NH2+])NCc2ccccc2)nc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenamil",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenamil; Phenylamil",
            "KEGG: C13752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.1,
        "deltagerr": 2.35,
        "formula": "C12H12ClN7O",
        "id": "cpd09581",
        "inchikey": "NIOHELZQFBGCEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Phenamil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.39;1:14:19.38;1:21:17.80",
        "pkb": "1:13:2.36;1:14:-7.31;1:19:-5.39;1:20:5.87;1:21:-7.55",
        "smiles": "N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDPC",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Chloro-3,5-diaminopyrazine-3-carboxamide; CDPC",
            "KEGG: C13753"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 155.1,
        "deltagerr": 1.98,
        "formula": "C8H13ClN7O",
        "id": "cpd09582",
        "inchikey": "AZRZBCASYOBNKQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "CDPC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.41;1:9:19.38;1:16:17.81",
        "pkb": "1:8:2.36;1:9:-7.31;1:14:-3.26;1:15:7.69;1:16:-7.55",
        "smiles": "CN(C)C(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicloxacillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicloxacillin sodium; Dicloxacillin sodium monohydrate",
            "KEGG: C13756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.73,
        "deltagerr": 2.75,
        "formula": "C19H18Cl2N3NaO6S",
        "id": "cpd09583",
        "inchikey": "SIGZQNJITOWQEF-VICXVTCVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Dicloxacillin sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.67;1:11:3.75;1:13:13.64;2:1:3.09;3:1:15.70",
        "pkb": "1:15:-7.12;1:16:-3.15;1:20:-0.71;3:1:-1.80",
        "smiles": "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saxitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Saxitoxin",
            "KEGG: C13757"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19N7O4",
        "id": "cpd09584",
        "inchikey": "RPQXVSUAYFXFJA-HGRQIUPRSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Saxitoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.78;1:17:12.67;1:20:15.25",
        "pkb": "1:1:-4.50;1:9:-7.73;1:14:8.73;1:15:9.37;1:16:-4.52;1:17:-4.52",
        "smiles": "NC(=O)OC[C@@H]1NC(=[NH2+])N2CCC(O)(O)[C@@]23NC(=[NH2+])N[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BayK8644",
        "abstract_compound": null,
        "aliases": [
            "Name: Bay-K-8644; BayK8644",
            "KEGG: C13758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15F3N2O4",
        "id": "cpd09585",
        "inchikey": "ZFLWDHHVRRZMEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "BayK8644",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.55",
        "pkb": "1:20:-6.95",
        "smiles": "COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FPL64176",
        "abstract_compound": null,
        "aliases": [
            "Name: FPL64176; Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3- carboxylate; Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate",
            "KEGG: C13759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 203.81,
        "deltagerr": 2.25,
        "formula": "C22H21NO3",
        "id": "cpd09586",
        "inchikey": "MDMWHKZANMNXTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "FPL64176",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:11.41",
        "pkb": "1:20:-7.78;1:26:-6.89",
        "smiles": "COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "YC 170",
        "abstract_compound": null,
        "aliases": [
            "Name: YC 170",
            "KEGG: C13760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 269.4,
        "deltagerr": 3.35,
        "formula": "C28H26ClN3O3",
        "id": "cpd09587",
        "inchikey": "YGKDFWHVQNDMLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 487.0,
        "name": "YC 170",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:14.01",
        "pkb": "1:3:-8.26;1:13:-7.05;1:23:4.52;1:26:-0.74",
        "smiles": "CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)C(C(=O)OCCc2ccccn2)=C(C)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGP 28 392",
        "abstract_compound": null,
        "aliases": [
            "Name: CGP 28 392; CGP 28-392",
            "KEGG: C13761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H17F2NO5",
        "id": "cpd09588",
        "inchikey": "CBPBJKQTVKFOOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "CGP 28 392",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:13.30",
        "pkb": "1:16:-7.29;1:17:-5.13;1:23:-6.67",
        "smiles": "CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1OC(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "202-791",
        "abstract_compound": null,
        "aliases": [
            "Name: 202-791; PN 202-791",
            "KEGG: C13762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18N4O5",
        "id": "cpd09589",
        "inchikey": "LYFZEFDZKPJBJK-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "202-791",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.53",
        "pkb": "1:13:-8.31;1:14:-3.35;1:15:-4.58;1:21:-6.97",
        "smiles": "CC1=C(C(=O)OC(C)C)[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1",
        "source": "Primary Database"
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        "abbreviation": "Devapamil",
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            "Name: Devapamil",
            "KEGG: C13763"
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        "name": "Devapamil",
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        "smiles": "COc1cccc(CC[NH+](C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1",
        "source": "Primary Database"
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        "abbreviation": "Gallopamil",
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            "Name: Gallopamil",
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        "smiles": "COc1ccc(CC[NH+](C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC",
        "source": "Primary Database"
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        "abbreviation": "Tiapamil",
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        "smiles": "COc1ccc(CC[NH+](C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC",
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            "Name: Emopamil; emopamil",
            "KEGG: C13766",
            "MetaCyc: CPD-4543"
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        "pkb": "1:16:9.76",
        "smiles": "CC(C)[C@@](C#N)(CCC[NH+](C)CCc1ccccc1)c1ccccc1",
        "source": "Primary Database"
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        "abbreviation": "H37",
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        "aliases": [
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            "KEGG: C13767"
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        "deltagerr": 3.19,
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        "smiles": "CCOc1c2ccoc2c(OCC)c2oc(=O)ccc12",
        "source": "Primary Database"
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        "abbreviation": "Colistin sulfate",
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            "Name: Colistin sulfate",
            "KEGG: C13768"
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        "abbreviation": "Bufuralol",
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            "KEGG: C13769"
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        "smiles": "CCc1cccc2cc(C(O)C[NH2+]C(C)(C)C)oc12",
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        "smiles": "O=C(NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1",
        "source": "Primary Database"
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        "abbreviation": "Clofilium",
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            "KEGG: C13772"
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        "name": "Clofilium",
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        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1",
        "source": "Primary Database"
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        "abbreviation": "D-NONOate",
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        "smiles": "CCN(CC)N(O)N=O",
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            "KEGG: C13776"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "smiles": "Cc1cccc(CC[NH+]2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1",
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        "abbreviation": "Azimilide",
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            "Name: Azimilide",
            "KEGG: C13777"
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        "charge": 1,
        "comprised_of": null,
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        "smiles": "CN1CC[NH+](CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1",
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        "abbreviation": "HMR1556",
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "name": "HMR1556",
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        "pka": "1:15:13.23",
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        "smiles": "CCS(=O)(=O)N(C)C1c2cc(C#N)ccc2OC(C)(C)C1O",
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    {
        "abbreviation": "XE991",
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            "Name: XE991",
            "KEGG: C13779"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.04,
        "formula": "C26H20N2O",
        "id": "cpd09603",
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        "pka": "",
        "pkb": "1:19:-7.52;1:22:5.77;1:27:5.17",
        "smiles": "O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linopirdine",
        "abstract_compound": null,
        "aliases": [
            "Name: Linopirdine",
            "KEGG: C13780"
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        "comprised_of": null,
        "deltag": 339.83,
        "deltagerr": 2.62,
        "formula": "C26H21N3O",
        "id": "cpd09604",
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        "pkb": "1:10:-4.73;1:22:5.35;1:28:4.75",
        "smiles": "O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1",
        "source": "Primary Database"
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        "abbreviation": "Paxilline",
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        "aliases": [
            "Name: Paxilline; paxilline",
            "KEGG: C13782",
            "MetaCyc: CPD-16744"
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        "id": "cpd09605",
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        "abbreviation": "UCL 1684",
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        "abbreviation": "TRAM-34",
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        "pka": "1:21:12.57",
        "pkb": "1:21:-3.86",
        "smiles": "OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl",
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        "abbreviation": "Cetiedil",
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            "KEGG: C13786"
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        "name": "Cetiedil",
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        "pkb": "1:12:8.73;1:18:-7.60",
        "smiles": "O=C(OCC[NH+]1CCCCCC1)C(c1ccsc1)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methyl-6Z-octadecenoate",
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        "aliases": [
            "Name: 17-Methyl-6Z-octadecenoate; 17-Methyl-6Z-octadecenoic acid",
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        "deltagerr": 1.46,
        "formula": "C19H35O2",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "17-Methyl-6Z-octadecenoate",
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        "pka": "1:1:4.89",
        "pkb": "",
        "smiles": "CC(C)CCCCCCCCC/C=C\\CCCCC(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "UCL 1608",
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        "aliases": [
            "Name: UCL 1608",
            "KEGG: C13788"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 234.53,
        "deltagerr": 5.81,
        "formula": "C30H32N",
        "id": "cpd09611",
        "inchikey": "ZKLIBSYZMKSRJE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "UCL 1608",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.10",
        "pkb": "1:18:8.74",
        "smiles": "C(#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc21)C[NH+]1CCCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2S-Hydroxytetradecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy myristic acid; 2-hydroxymyristate; 2-hydroxymyristic acid; 2-hydroxytetradecanoate; 2-hydroxytetradecanoic acid; 2S-Hydroxytetradecanoate; 2S-Hydroxytetradecanoic acid; alpha-hydroxymyristate",
            "KEGG: C13790",
            "MetaCyc: CPD-8471"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 159.49,
        "deltagerr": 0.99,
        "formula": "C14H27O3",
        "id": "cpd09612",
        "inchikey": "JYZJYKOZGGEXSX-ZDUSSCGKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "2S-Hydroxytetradecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.26;1:17:14.28",
        "pkb": "1:17:-3.80",
        "smiles": "CCCCCCCCCCCC[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6R,7S-Epoxy-octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7S)-6,7-Epoxyoctadecanoic acid; 6R,7S-Epoxy-octadecanoate; 6R,7S-Epoxy-octadecanoic acid",
            "KEGG: C13791"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 236.83,
        "deltagerr": 1.61,
        "formula": "C18H33O3",
        "id": "cpd09613",
        "inchikey": "PVMIAUUBHIBDJY-DLBZAZTESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "6R,7S-Epoxy-octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.52",
        "pkb": "1:21:-4.20",
        "smiles": "CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxy-5Z-hexadecenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-2-Methoxyhexadecenoic acid; 2-Methoxy-5Z-hexadecenoate; 2-Methoxy-5Z-hexadecenoic acid",
            "KEGG: C13792"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 232.8,
        "deltagerr": 1.23,
        "formula": "C17H31O3",
        "id": "cpd09614",
        "inchikey": "IZQFBIOUXQEERU-SEYXRHQNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "2-Methoxy-5Z-hexadecenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.26",
        "pkb": "1:8:-4.19",
        "smiles": "CCCCCCCCCC/C=C\\CCC(OC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Bromo-2Z-heptenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3-Bromoheptenoic acid; 3-Bromo-2Z-heptenoate; 3-Bromo-2Z-heptenoic acid",
            "KEGG: C13793"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10BrO2",
        "id": "cpd09615",
        "inchikey": "ZWQSWMXYEPWSRT-WAYWQWQTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "3-Bromo-2Z-heptenoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.26",
        "pkb": "",
        "smiles": "CCCC/C(Br)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pitrazepin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pitrazepin",
            "KEGG: C13794"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 157.89,
        "deltagerr": 3.6,
        "formula": "C19H20N5",
        "id": "cpd09616",
        "inchikey": "GXFWOMYQHNODFA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Pitrazepin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:2.10;1:4:-7.53;1:22:8.75",
        "smiles": "c1ccc2c(c1)Cc1ccccc1-n1c-2nnc1N1CC[NH2+]CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2S-Amino-tridecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Aminotridecanoic acid; 2S-Amino-tridecanoate; 2S-Amino-tridecanoic acid",
            "KEGG: C13795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 192.51,
        "deltagerr": 0.92,
        "formula": "C13H27NO2",
        "id": "cpd09617",
        "inchikey": "JZXHUPALAOUFMA-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "2S-Amino-tridecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.68",
        "pkb": "1:16:9.53",
        "smiles": "CCCCCCCCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SR95531",
        "abstract_compound": null,
        "aliases": [
            "Name: SR95531",
            "KEGG: C13796"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.95,
        "deltagerr": 3.62,
        "formula": "C15H17N3O3",
        "id": "cpd09618",
        "inchikey": "ACVGNKYJVGNLIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "SR95531",
        "notes": [
            "GC"
        ],
        "pka": "1:17:3.79",
        "pkb": "1:18:-4.83;1:19:7.78",
        "smiles": "COc1ccc(-c2ccc(=[NH2+])n(CCCC(=O)[O-])n2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RU 5135",
        "abstract_compound": null,
        "aliases": [
            "Name: RU 5135",
            "KEGG: C13797"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -31.07,
        "deltagerr": 7.14,
        "formula": "C18H29N2O2",
        "id": "cpd09619",
        "inchikey": "LLAKESJIQFAQJA-PLCDLCHKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "RU 5135",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.61;1:20:18.30",
        "pkb": "1:7:10.85;1:20:-1.36;1:21:-7.83",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(N)=[NH+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-(5-Hexyl-furan-2-yl)-octanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(5-Hexyl-furan-2-yl)-octanoate; 8-(5-Hexyl-furan-2-yl)-octanoic acid",
            "KEGG: C13798"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.54,
        "deltagerr": 1.71,
        "formula": "C18H29O3",
        "id": "cpd09620",
        "inchikey": "SZNVIDWMWMWUCY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "8-(5-Hexyl-furan-2-yl)-octanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:4.95",
        "pkb": "1:11:-2.76",
        "smiles": "CCCCCCc1ccc(CCCCCCCC(=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Hydrastine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Hydrastine; (+)-beta-Hydrastine",
            "KEGG: C13799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.35,
        "deltagerr": 3.74,
        "formula": "C21H21NO6",
        "id": "cpd09621",
        "inchikey": "JZUTXVTYJDCMDU-RBUKOAKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "(+)-Hydrastine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.16",
        "pkb": "1:8:6.70;1:17:-5.25;1:21:-4.76;1:24:-5.68;1:25:-6.22;1:28:-7.73",
        "smiles": "COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Nitro-9Z,12Z-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9E,12Z)-10-Nitrooctadeca-9,12-dienoic acid; (9Z,12Z)-10-Nitrooctadeca-9,12-dienoic acid; 10-Nitro-9Z,12Z-octadecadienoate; 10-Nitro-9Z,12Z-octadecadienoic acid; 10-Nitrolinoleic acid; 10-nitro-9-cis,12-cis-octadecadienoate; 10-nitro-9-cis,12-cis-octadecadienoic acid",
            "KEGG: C13800"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30NO4",
        "id": "cpd09622",
        "inchikey": "LELVHAQTWXTCLY-XYWKCAQWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "10-Nitro-9Z,12Z-octadecadienoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:4.99",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C(=C\\CCCCCCCC(=O)[O-])[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostaglandin D3",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostaglandin D3",
            "KEGG: C13802"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 168.84,
        "deltagerr": 2.19,
        "formula": "C20H29O5",
        "id": "cpd09623",
        "inchikey": "ANOICLBSJIMQTA-WXGBOJPQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Prostaglandin D3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.11;1:8:14.68;1:16:17.66;1:21:4.40",
        "pkb": "1:8:-2.92;1:10:-7.54;1:16:-1.64",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alphaxolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Alfaxalone; Alphaxalone; Alphaxolone",
            "KEGG: C13803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.21,
        "deltagerr": 7.12,
        "formula": "C21H32O3",
        "id": "cpd09624",
        "inchikey": "DUHUCHOQIDJXAT-OLVMNOGESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Alphaxolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.30;1:24:19.40",
        "pkb": "1:18:-1.36;1:21:-7.70;1:23:-7.09",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ORG 20599",
        "abstract_compound": null,
        "aliases": [
            "Name: ORG 20599",
            "KEGG: C13804"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -46.48,
        "deltagerr": 7.56,
        "formula": "C25H41ClNO3",
        "id": "cpd09625",
        "inchikey": "NZFNABGZEQPYBX-NZVKSUHHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "ORG 20599",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.58;1:23:16.73",
        "pkb": "1:18:7.89;1:20:-2.98;1:24:-7.62;1:27:-8.41",
        "smiles": "C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCOCC5)C[C@]34C)C1CCC2C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Butyl-beta-carboline-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Butyl-beta-carboline-3-carboxylate",
            "KEGG: C13805"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.74,
        "deltagerr": 2.0,
        "formula": "C16H16N2O2",
        "id": "cpd09626",
        "inchikey": "WGNGIELOOKACSB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "N-Butyl-beta-carboline-3-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.01",
        "pkb": "1:12:2.10",
        "smiles": "CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Philanthotoxin 343",
        "abstract_compound": null,
        "aliases": [
            "Name: Philanthotoxin 343",
            "KEGG: C13806"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 359.38,
        "deltagerr": 2.82,
        "formula": "C23H44N5O3",
        "id": "cpd09627",
        "inchikey": "DTWANULJDRVTFI-NRFANRHFSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Philanthotoxin 343",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.44;1:11:15.80;1:25:13.05",
        "pkb": "1:7:-5.96;1:15:10.81;1:20:10.24;1:24:8.13;1:30:-1.72;1:31:-3.94",
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LGE2",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate; 10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid; LGE2; Levuglandin E2",
            "KEGG: C13807"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 188.58,
        "deltagerr": 1.49,
        "formula": "C20H31O5",
        "id": "cpd09628",
        "inchikey": "WJWAORNTZNRHBP-QNUMDXCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "LGE2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.03;1:10:17.75;1:14:19.30;1:24:4.35",
        "pkb": "1:10:-1.60;1:15:-7.61;1:19:-6.93",
        "smiles": "CCCCC[C@H](O)/C=C/[C@@H](C=O)[C@@H](C/C=C\\CCCC(=O)[O-])C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LGD2",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate; 9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid; LGD2; Levuglandin D2",
            "KEGG: C13808"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 188.58,
        "deltagerr": 1.49,
        "formula": "C20H31O5",
        "id": "cpd09629",
        "inchikey": "MLLWPVVMXGUOHD-QNUMDXCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "LGD2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.64;1:10:17.75;1:11:19.19;1:23:4.51",
        "pkb": "1:10:-1.60;1:14:-6.90;1:25:-7.63",
        "smiles": "CCCCC[C@H](O)/C=C/[C@@H](C(C)=O)[C@H](C=O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Isoprostane",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Isoprostaglandin F2alpha; 8-Isoprostane; 8-epi-Prostaglandin F2alpha; 9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid",
            "KEGG: C13809"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 185.36,
        "deltagerr": 2.06,
        "formula": "C20H33O5",
        "id": "cpd09630",
        "inchikey": "PXGPLTODNUVGFL-NAPLMKITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "8-Isoprostane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:17.68;1:19:4.36;1:24:15.22;1:25:14.51",
        "pkb": "1:10:-1.63;1:24:-2.87;1:25:-2.89",
        "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\\CCCC(=O)[O-])[C@@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavulone I",
        "abstract_compound": null,
        "aliases": [
            "Name: Claviridenone d; Clavulone I",
            "KEGG: C13810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.43,
        "deltagerr": 2.74,
        "formula": "C25H34O7",
        "id": "cpd09631",
        "inchikey": "QXSYLWTUKSQQCP-NTJQXXRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Clavulone I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.33;1:24:-6.95;1:29:-7.82;1:32:-6.50",
        "smiles": "CCCCC/C=C\\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\\[C@@H](CCC(=O)OC)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavulone II",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavulone II",
            "KEGG: C13812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.91,
        "deltagerr": 3.04,
        "formula": "C25H34O7",
        "id": "cpd09632",
        "inchikey": "QXSYLWTUKSQQCP-IQDMLDQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Clavulone II",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-7.33;1:20:-7.82;1:27:-6.95;1:31:-6.50",
        "smiles": "CCCCC/C=C\\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/C(CCC(=O)OC)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavulone III",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavulone III",
            "KEGG: C13813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.43,
        "deltagerr": 2.74,
        "formula": "C25H34O7",
        "id": "cpd09633",
        "inchikey": "QXSYLWTUKSQQCP-XJHMFZNOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Clavulone III",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.33;1:19:-7.82;1:29:-6.50;1:30:-6.95",
        "smiles": "CCCCC/C=C\\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C\\[C@@H](CCC(=O)OC)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavulone IV",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavulone IV",
            "KEGG: C13814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.43,
        "deltagerr": 2.74,
        "formula": "C25H34O7",
        "id": "cpd09634",
        "inchikey": "QXSYLWTUKSQQCP-FKVRNRQVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Clavulone IV",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.33;1:19:-7.82;1:26:-6.95;1:32:-6.50",
        "smiles": "CCCCC/C=C\\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C/[C@@H](CCC(=O)OC)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrapentylammonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrapentylammonium",
            "KEGG: C13815"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 72.72,
        "deltagerr": 2.43,
        "formula": "C20H44N",
        "id": "cpd09635",
        "inchikey": "GJSGYPDDPQRWPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Tetrapentylammonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCC[N+](CCCCC)(CCCCC)CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9R,13R)-12-Oxo-phytodienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (10Z,15Z)-(9R,13R)-12-Oxophyto-10,15-dienoic acid; (9R,13R)-12-Oxo-phyto-10Z,15Z-dienoic acid; (9R,13R)-12-Oxo-phytodienoic acid; (9R,13R)-12-oxophytodienoate; (9R,13R)-12-oxophytodienoic acid; 8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanate",
            "KEGG: C13816",
            "MetaCyc: CPD-21296"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 198.22,
        "deltagerr": 2.23,
        "formula": "C18H27O3",
        "id": "cpd09636",
        "inchikey": "PMTMAFAPLCGXGK-GTOOTHNYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "(9R,13R)-12-Oxo-phytodienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.80;1:20:4.78",
        "pkb": "1:9:-4.93",
        "smiles": "CC/C=C\\C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Br-cGMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Br-cGMP; 8-Bromocyclic GMP",
            "KEGG: C13817"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10BrN5O7P",
        "id": "cpd09637",
        "inchikey": "YUFCOOWNNHGGOD-UMMCILCDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "8-Br-cGMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.11;1:16:12.59;1:22:1.83",
        "pkb": "1:4:-0.81;1:7:-3.86;1:11:-5.81;1:14:-4.81;1:16:-3.87",
        "smiles": "Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "F4-Neuroprostane (4-series)",
        "abstract_compound": null,
        "aliases": [
            "Name: F4-Neuroprostane (4-series)",
            "KEGG: C13818"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 225.71,
        "deltagerr": 2.36,
        "formula": "C22H33O5",
        "id": "cpd09638",
        "inchikey": "XAFFULPVQSAGOV-GSPMAKDWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "F4-Neuroprostane (4-series)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.37;1:8:14.88;1:13:15.40;1:16:4.35",
        "pkb": "1:7:-2.89;1:8:-2.87;1:13:-2.85",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CC1C(O)CC(O)C1/C=C/C(O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "F4-Neuroprostane (7-series)",
        "abstract_compound": null,
        "aliases": [
            "Name: F4-Neuroprostane (7-series)",
            "KEGG: C13819"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 225.7,
        "deltagerr": 2.36,
        "formula": "C22H33O5",
        "id": "cpd09639",
        "inchikey": "HLOKCEDYFAXGRQ-UGCWMZKCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "F4-Neuroprostane (7-series)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.51;1:8:15.22;1:13:17.59;1:26:4.58",
        "pkb": "1:7:-2.89;1:8:-2.87;1:13:-1.67",
        "smiles": "CC/C=C\\C/C=C\\CC1C(O)CC(O)C1/C=C/C(O)C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chromanol 293B",
        "abstract_compound": null,
        "aliases": [
            "Name: Chromanol 293B",
            "KEGG: C13820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20N2O4S",
        "id": "cpd09640",
        "inchikey": "HVSJHHXUORMCGK-UONOGXRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Chromanol 293B",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.23",
        "pkb": "1:10:-4.91;1:13:-3.58",
        "smiles": "CCS(=O)(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecyl hexadecanoate; cetyl palmitate; hexadecanyl hexadecanoate; hexadecyl hexadecanoate; hexadecyl palmitate",
            "KEGG: C13821",
            "MetaCyc: CPD-14317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 593.28,
        "deltagerr": 2.68,
        "formula": "C32H64O2",
        "id": "cpd09641",
        "inchikey": "PXDJXZJSCPSGGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "1-Hexadecyl hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:34:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2S,3R-Didecanoyl-docosane-2,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2S,3R-Didecanoyl-docosane-2,3-diol",
            "KEGG: C13822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 711.26,
        "deltagerr": 3.36,
        "formula": "C42H82O4",
        "id": "cpd09642",
        "inchikey": "HUAWYSBBXLTGLE-IOLBBIBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "2S,3R-Didecanoyl-docosane-2,3-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.35;1:46:-6.75",
        "smiles": "CCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCC)[C@H](C)OC(=O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Undecanolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Undecanolactone",
            "KEGG: C13823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.03,
        "deltagerr": 2.74,
        "formula": "C11H20O2",
        "id": "cpd09643",
        "inchikey": "MVOSYKNQRRHGKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "11-Undecanolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.03",
        "smiles": "O=C1CCCCCCCCCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-L3",
        "abstract_compound": null,
        "aliases": [
            "Name: R-L3",
            "KEGG: C13824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.27,
        "deltagerr": 2.61,
        "formula": "C25H20FN3O",
        "id": "cpd09644",
        "inchikey": "CGBANSGENFERAT-JOCHJYFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "R-L3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:16.14",
        "pkb": "1:10:2.27;1:13:-8.05",
        "smiles": "CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Hexanoyl-adnosine monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Hexanoyl-adnosine monophosphate",
            "KEGG: C13825"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -284.32,
        "deltagerr": 3.09,
        "formula": "C16H23N5O8P",
        "id": "cpd09645",
        "inchikey": "CTEJAJOBMJUFFB-RVXWVPLUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "O-Hexanoyl-adnosine monophosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:22:0.83",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.06;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67",
        "smiles": "CCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-23129",
        "abstract_compound": null,
        "aliases": [
            "Name: D-23129; N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester; Retigabine",
            "KEGG: C13826"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.71,
        "deltagerr": 2.56,
        "formula": "C16H18FN3O2",
        "id": "cpd09646",
        "inchikey": "PCOBBVZJEWWZFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "D-23129",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.60",
        "pkb": "1:8:3.99;1:15:-0.20;1:21:2.14",
        "smiles": "CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroform",
        "abstract_compound": null,
        "aliases": [
            "Name: CF; CHCl3; Chloroform; chloroform; formyl trichloride; methane trichloride; methenyl trichloride; methyl trichloride; trichloroform; trichloromethane",
            "KEGG: C13827",
            "MetaCyc: CPD-843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.17,
        "deltagerr": 0.71,
        "formula": "CHCl3",
        "id": "cpd09647",
        "inchikey": "HEDRZPFGACZZDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Chloroform",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,11,14-Eicosatrienoylethanolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,11,14-Eicosatrienoylethanolamide; N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide",
            "KEGG: C13828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 389.52,
        "deltagerr": 1.84,
        "formula": "C22H39NO2",
        "id": "cpd09648",
        "inchikey": "ULQWKETUACYZLI-QNEBEIHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "8,11,14-Eicosatrienoylethanolamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.41;1:25:15.45",
        "pkb": "1:18:-1.31;1:25:-2.54",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,10,13,16-Docosatetraenoylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,10,13,16-Docosatetraenoylethanolamine; N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamide",
            "KEGG: C13829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 430.83,
        "deltagerr": 2.11,
        "formula": "C24H41NO2",
        "id": "cpd09649",
        "inchikey": "FMVHVRYFQIXOAF-DOFZRALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "7,10,13,16-Docosatetraenoylethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.45;1:9:15.46",
        "pkb": "1:6:-1.31;1:9:-2.54",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BMS 204352",
        "abstract_compound": null,
        "aliases": [
            "Name: BMS 204352; Flindokalner",
            "KEGG: C13830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10ClF4NO2",
        "id": "cpd09650",
        "inchikey": "ULYONBAOIMCNEH-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "BMS 204352",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.56",
        "pkb": "1:23:-4.85",
        "smiles": "COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dodecanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecanamide",
            "KEGG: C13831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 214.95,
        "deltagerr": 1.0,
        "formula": "C12H25NO",
        "id": "cpd09651",
        "inchikey": "ILRSCQWREDREME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Dodecanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.88",
        "pkb": "1:5:-1.38",
        "smiles": "CCCCCCCCCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4Z,7Z,10Z-Octadecatrienenitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 4Z,7Z,10Z-Octadecatrienenitrile",
            "KEGG: C13832"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.85,
        "deltagerr": 5.21,
        "formula": "C18H29N",
        "id": "cpd09652",
        "inchikey": "IZQMXCVZGSWCLH-ORZIMQNZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "4Z,7Z,10Z-Octadecatrienenitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCC/C=C\\C/C=C\\C/C=C\\CCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NS 1619",
        "abstract_compound": null,
        "aliases": [
            "Name: NS 1619",
            "KEGG: C13833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H8F6N2O2",
        "id": "cpd09653",
        "inchikey": "YLFMCMWKHSDUCT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "NS 1619",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.59;1:21:8.31",
        "pkb": "1:10:-6.61;1:21:-6.23",
        "smiles": "O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tridecane",
        "abstract_compound": null,
        "aliases": [
            "Name: Tridecane; n-tridecane; tridecane; tridekan",
            "KEGG: C13834",
            "MetaCyc: CPD-7949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 285.93,
        "deltagerr": 1.1,
        "formula": "C13H28",
        "id": "cpd09654",
        "inchikey": "IIYFAKIEWZDVMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Tridecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NS 1608",
        "abstract_compound": null,
        "aliases": [
            "Name: NS 1608",
            "KEGG: C13835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10ClF3N2O2",
        "id": "cpd09655",
        "inchikey": "KRHJDJMOIKRPNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "NS 1608",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.55;1:13:18.37;1:21:8.16",
        "pkb": "1:15:-5.13;1:21:-6.49",
        "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGS 7181",
        "abstract_compound": null,
        "aliases": [
            "Name: CGS 7181",
            "KEGG: C13836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H17F3N2O4",
        "id": "cpd09656",
        "inchikey": "YMEXYIFTFLKKQK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "CGS 7181",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.41;1:16:14.90",
        "pkb": "1:10:-3.75;1:24:-6.59;1:29:-8.72",
        "smiles": "CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c2cc(C(F)(F)F)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHS-I",
        "abstract_compound": null,
        "aliases": [
            "Name: DHS-I; Dehydrosoyasaponin I; Soyasaponin I",
            "KEGG: C13837; G00652"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -554.26,
        "deltagerr": 13.48,
        "formula": "C48H75O18",
        "id": "cpd09657",
        "inchikey": "CROUPKILZUPLQA-ITVSDQETSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 939.0,
        "name": "DHS-I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.69;1:9:12.58;1:13:13.66;1:14:3.32;1:21:13.03;1:24:14.58;1:26:12.05;1:29:14.10",
        "pkb": "1:9:-3.69;1:13:-3.73;1:21:-3.69;1:24:-3.65;1:26:-3.95;1:29:-3.68",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC(=O)[C@]6(C)CC[C@]45C)[C@@]3(C)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactobacillic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 11R,12S-Methylene-octadecanoic acid; Lactobacillic acid; lactobacillate; lactobacillic acid",
            "KEGG: C13838",
            "MetaCyc: LACTOBACILLIC_ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 2.2,
        "formula": "C19H35O2",
        "id": "cpd09658",
        "inchikey": "IJKRDVKGCQRKBI-ZWKOTPCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Lactobacillic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.95",
        "pkb": "",
        "smiles": "CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-EBIO",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-EBIO; 1-Ethyl-2-benzimidazolinone",
            "KEGG: C13840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.09,
        "deltagerr": 0.88,
        "formula": "C9H10N2O",
        "id": "cpd09659",
        "inchikey": "CXUCKELNYMZTRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "1-EBIO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.92",
        "pkb": "1:10:-5.11",
        "smiles": "CCn1c(=O)[nH]c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zoxazolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Zoxazolamine",
            "KEGG: C13841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.26,
        "deltagerr": 1.85,
        "formula": "C7H5ClN2O",
        "id": "cpd09660",
        "inchikey": "YGCODSQDUUUKIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "Zoxazolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.87",
        "pkb": "1:7:2.14;1:9:-3.07",
        "smiles": "Nc1nc2cc(Cl)ccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Semegma mycolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Semegma mycolic acid",
            "KEGG: C13842"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1491.03,
        "deltagerr": 6.63,
        "formula": "C77H149O3",
        "id": "cpd09661",
        "inchikey": "OTBHVUMGIGNBIY-FZQKJBIYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1121.0,
        "name": "alpha-Semegma mycolic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.79;1:17:14.97",
        "pkb": "1:17:-2.93",
        "smiles": "CCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z)-(17R,18S)-17,18-Epoxyicosa-5,8,11,14-tetraenoic acid; 17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid",
            "KEGG: C13843"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 275.19,
        "deltagerr": 2.06,
        "formula": "C20H29O3",
        "id": "cpd09662",
        "inchikey": "GPQVVJQEBXAKBJ-VDTDYMMTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.82",
        "pkb": "1:23:-4.20",
        "smiles": "CC[C@@H]1O[C@@H]1C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCEBIO",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one; DCEBIO",
            "KEGG: C13844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.6,
        "deltagerr": 0.97,
        "formula": "C9H8Cl2N2O",
        "id": "cpd09663",
        "inchikey": "LKHRMULASXZCLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "DCEBIO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.78",
        "pkb": "1:10:-5.23",
        "smiles": "CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol",
            "KEGG: C13845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.57,
        "deltagerr": 5.72,
        "formula": "C41H71NO4",
        "id": "cpd09664",
        "inchikey": "XGMYKLVNSJNGSZ-AUYXYSRISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 641.0,
        "name": "1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-7.37;1:37:-6.77",
        "smiles": "C=C(COC(=O)CCCCCCC/C=C\\CCCCCCCC)C(C#N)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stearamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecanamide; Stearamide; Stearic acid amide",
            "KEGG: C13846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 341.9,
        "deltagerr": 1.51,
        "formula": "C18H37NO",
        "id": "cpd09665",
        "inchikey": "LYRFLYHAGKPMFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Stearamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.88",
        "pkb": "1:20:-1.38",
        "smiles": "CCCCCCCCCCCCCCCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CP 339818",
        "abstract_compound": null,
        "aliases": [
            "Name: CP 339818",
            "KEGG: C13847"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 145.95,
        "deltagerr": 4.56,
        "formula": "C21H25N2",
        "id": "cpd09666",
        "inchikey": "MMGAVKCAGQCFHS-XDOYNYLZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "CP 339818",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-3.10;1:18:8.36",
        "smiles": "CCCCC/[NH+]=c1/ccn(Cc2ccccc2)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UK 78282",
        "abstract_compound": null,
        "aliases": [
            "Name: UK 78282",
            "KEGG: C13848"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 395.81,
        "deltagerr": 3.2,
        "formula": "C29H36NO2",
        "id": "cpd09667",
        "inchikey": "WRTXEGOLODUQIE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "UK 78282",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.25;1:19:9.59;1:31:-5.11",
        "smiles": "COc1ccc(CCC[NH+]2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Correolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Correolide",
            "KEGG: C13849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -544.44,
        "deltagerr": 18.93,
        "formula": "C40H52O16",
        "id": "cpd09668",
        "inchikey": "VKDXHXWBOARFPD-IHWRNOMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.0,
        "name": "Correolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:13.89",
        "pkb": "1:24:-6.19;1:29:-4.33;1:35:-3.29;1:41:-7.10;1:43:-7.76;1:46:-6.85;1:50:-7.38;1:55:-6.57",
        "smiles": "C=C1C[C@@]2(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5(C(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BRL 32872",
        "abstract_compound": null,
        "aliases": [
            "Name: BRL 32872",
            "KEGG: C13851"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H36ClN3O7",
        "id": "cpd09669",
        "inchikey": "CMKVOHIRMCFVBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "BRL 32872",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:9:-2.92;1:19:9.20;1:29:-5.27;1:30:-5.74;1:34:-4.88;1:35:-4.41",
        "smiles": "COc1ccc(CC[NH+](C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BW619C89",
        "abstract_compound": null,
        "aliases": [
            "Name: BW619C89; Sipatrigine",
            "KEGG: C13852"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 122.7,
        "deltagerr": 2.95,
        "formula": "C15H17Cl3N5",
        "id": "cpd09670",
        "inchikey": "PDOCBJADCWMDGL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "BW619C89",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-1.50;1:11:5.47;1:16:7.24",
        "smiles": "C[NH+]1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L 735821",
        "abstract_compound": null,
        "aliases": [
            "Name: L 735821",
            "KEGG: C13853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 275.5,
        "deltagerr": 2.45,
        "formula": "C25H19Cl2N3O2",
        "id": "cpd09671",
        "inchikey": "BYULDQRRUINTAA-SWDTZWKESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "L 735821",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:11.11",
        "pkb": "1:4:0.23;1:24:-1.66",
        "smiles": "CN1C(=O)[C@H](NC(=O)/C=C/c2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dodecanoyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dodecanoyl-sn-glycerol; 1-dodecanoyl-sn-glycerol; 1-lauroyl-sn-glycerol",
            "KEGG: C13854",
            "MetaCyc: CPD-21337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.82,
        "deltagerr": 1.05,
        "formula": "C15H30O4",
        "id": "cpd09672",
        "inchikey": "ARIWANIATODDMH-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "1-Dodecanoyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.56;1:19:13.62",
        "pkb": "1:14:-7.04;1:18:-2.97;1:19:-3.38",
        "smiles": "CCCCCCCCCCCC(=O)OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Arachidonoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-AG; 2-Arachidonoyl-sn-glycerol; 2-Arachidonoylglycerol; 2-arachidonoylglycerol",
            "KEGG: C13856",
            "MetaCyc: CPD-12600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 324.61,
        "deltagerr": 1.95,
        "formula": "C23H38O4",
        "id": "cpd09673",
        "inchikey": "RCRCTBLIHCHWDZ-DOFZRALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "2-Arachidonoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:14.28;1:27:14.98",
        "pkb": "1:18:-7.05;1:26:-2.98;1:27:-2.98",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Arachidonoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Arachidonoyl-sn-glycerol; 1-Arachidonoylglycerol",
            "KEGG: C13857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 323.14,
        "deltagerr": 1.96,
        "formula": "C23H38O4",
        "id": "cpd09674",
        "inchikey": "DCPCOKIYJYGMDN-DOFZRALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "1-Arachidonoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:13.62;1:27:15.56",
        "pkb": "1:18:-7.04;1:25:-3.38;1:27:-2.97",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Batyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Octadecyl-sn-glycerol; 1-O-Octadecylglycerol; Batyl alcohol; Glycerol octadecyl ether",
            "KEGG: C13858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.99,
        "deltagerr": 1.75,
        "formula": "C21H44O3",
        "id": "cpd09675",
        "inchikey": "OGBUMNBNEWYMNJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Batyl alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.64;1:10:15.57",
        "pkb": "1:5:-4.14;1:8:-3.37;1:10:-2.97",
        "smiles": "CCCCCCCCCCCCCCCCCCOCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chimyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Hexadecyl-sn-glycerol; 1-O-Hexadecylglycerol; Chimyl alcohol; Glycerol hexadecyl ether",
            "KEGG: C13859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.23,
        "deltagerr": 1.58,
        "formula": "C19H40O3",
        "id": "cpd09676",
        "inchikey": "OOWQBDFWEXAXPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Chimyl alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.64;1:10:15.57",
        "pkb": "1:5:-4.14;1:8:-3.37;1:10:-2.97",
        "smiles": "CCCCCCCCCCCCCCCCOCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selachyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Octadec-9-enyl glycerol; Selachyl alcohol",
            "KEGG: C13860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 350.39,
        "deltagerr": 1.6,
        "formula": "C21H42O3",
        "id": "cpd09677",
        "inchikey": "NRWMBHYHFFGEEC-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Selachyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.64;1:17:15.57",
        "pkb": "1:12:-4.14;1:15:-3.37;1:17:-2.97",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCOCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol",
            "KEGG: C13861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 566.54,
        "deltagerr": 2.93,
        "formula": "C37H70O5",
        "id": "cpd09678",
        "inchikey": "YEJYLHKQOBOSCP-OZKTZCCCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.58",
        "pkb": "1:14:-6.74;1:18:-2.98;1:42:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol",
            "KEGG: C13862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 633.14,
        "deltagerr": 2.92,
        "formula": "C37H72O4",
        "id": "cpd09679",
        "inchikey": "ZDRGKGZHXIWXJD-MEVCPPAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.58",
        "pkb": "1:13:-4.14;1:17:-2.98;1:41:-7.06",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Archaeol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Di-O-phytanyl-sn-glycerol; Archaeol",
            "KEGG: C13863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.8,
        "deltagerr": 2.86,
        "formula": "C43H88O3",
        "id": "cpd09680",
        "inchikey": "ISDBCJSGCHUHFI-DHYROEPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Archaeol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.60",
        "pkb": "1:1:-4.50;1:4:-3.86;1:22:-2.97",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol",
            "KEGG: C13864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 589.84,
        "deltagerr": 2.76,
        "formula": "C35H66O4",
        "id": "cpd09681",
        "inchikey": "JIVLVDABBQIAOL-RDUBIJJSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.58",
        "pkb": "1:2:-4.73;1:6:-2.98;1:26:-7.06",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)CO/C=C\\CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol; 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol",
            "KEGG: C13867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C57H88O8",
        "id": "cpd09682",
        "inchikey": "MURVBZHSZNEGRB-PLSBLKJFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 900.0,
        "name": "1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.17;1:35:-6.81;1:47:-7.60;1:57:-6.37",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCC=C=CCOC(=O)/C=C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol",
            "KEGG: C13869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.73,
        "deltagerr": 3.92,
        "formula": "C49H94O6",
        "id": "cpd09683",
        "inchikey": "HBNALZRPCNRSPZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 778.0,
        "name": "1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-7.52;1:26:-7.04;1:29:-6.57",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tributyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-tributyrylglycerol; Glycerol tributyrate; Glyceryl tributyrate; Tributyrin; butanoic acid, 1,2,3-propanetriyl ester; butyrin; butyryl triglyceride; glycerol tributyrate; glyceryl tributyrate; tributin; tributyrin; tributyrinine",
            "AraCyc: CPD-13014",
            "CornCyc: CPD-13014",
            "KEGG: C13870",
            "MaizeCyc: CPD-13014",
            "MetaCyc: CPD-13014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.78,
        "deltagerr": 1.45,
        "formula": "C15H26O6",
        "id": "cpd09684",
        "inchikey": "UYXTWWCETRIEDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Tributyrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.57;1:15:-7.52;1:20:-7.04",
        "smiles": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol; 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
            "KEGG: C13871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 540.23,
        "deltagerr": 3.59,
        "formula": "C45H74O10",
        "id": "cpd09685",
        "inchikey": "QUZHZFAQJATMCA-VLTMIGNISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 774.0,
        "name": "1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:13.20;1:32:15.03;1:34:14.42;1:36:12.21",
        "pkb": "1:15:-6.75;1:27:-4.93;1:30:-3.65;1:32:-2.98;1:34:-3.68;1:35:-4.07;1:36:-3.95;1:55:-7.36",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caldarchaeol",
        "abstract_compound": null,
        "aliases": [
            "Name: Caldarchaeol",
            "KEGG: C13872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.52,
        "deltagerr": 5.85,
        "formula": "C86H172O6",
        "id": "cpd09686",
        "inchikey": "VMHUDYKDOMRJOK-OQSFCRMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1300.0,
        "name": "Caldarchaeol",
        "notes": [
            "GC"
        ],
        "pka": "1:38:14.30;1:76:14.90",
        "pkb": "1:33:-4.00;1:36:-3.56;1:38:-2.97;1:71:-4.80;1:72:-4.36;1:76:-2.97",
        "smiles": "C[C@@H]1CCC[C@H](C)CCOCC(CO)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOCC(CO)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentiobiosyl-caldarchaeol",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentiobiosyl-caldarchaeol; Glcbeta1-6Glcbeta-caldarchaeol",
            "KEGG: C13874"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -375.48,
        "deltagerr": 6.93,
        "formula": "C98H192O16",
        "id": "cpd09687",
        "inchikey": "CRTNZTPGZOLYIO-UAVYQUDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1624.0,
        "name": "Gentiobiosyl-caldarchaeol",
        "notes": [
            "GC"
        ],
        "pka": "1:75:15.30;1:97:13.45;1:101:14.53;1:103:11.91;1:109:12.98;1:111:14.88;1:113:14.14;1:114:12.43",
        "pkb": "1:75:-2.97;1:97:-3.65;1:101:-3.68;1:103:-3.95;1:109:-3.65;1:111:-2.98;1:113:-3.68;1:114:-3.95",
        "smiles": "C[C@@H]1CCC[C@H](C)CCOCC(CO)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOCC(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:1-phosphatidylcholine; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; 1-palmitoyl-2-oleoyl-phosphatidylcholine; 16:0-18:1-PC; phosphatidylcholine (1-16:0-2-18:1)",
            "AraCyc: CPD-8157",
            "ChlamyCyc: CPD-8157",
            "CornCyc: CPD-8157",
            "KEGG: C13875",
            "MetaCyc: CPD-8157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -258.93,
        "deltagerr": 3.62,
        "formula": "C42H82NO8P",
        "id": "cpd09688",
        "inchikey": "WTJKGGKOPKCXLL-VYOBOKEXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 759.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:10:-7.35;1:16:-6.74",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine",
            "KEGG: C13876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -232.93,
        "deltagerr": 3.59,
        "formula": "C42H82NO7P",
        "id": "cpd09689",
        "inchikey": "FZBQJTJKBOUFOT-MRCUWXFGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:1.34",
        "pkb": "1:10:-7.35;1:16:-6.74",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])CC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:1-phosphatidylethanolamine; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; 16:0-18:1-PE; phosphatidylethanolamine (1-16:0-2-18:1)",
            "KEGG: C13877",
            "MetaCyc: CPD-8283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -315.63,
        "deltagerr": 3.02,
        "formula": "C39H76NO8P",
        "id": "cpd09690",
        "inchikey": "FHQVHHIBKUMWTI-OTMQOFQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 717.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:1.87",
        "pkb": "1:10:-7.35;1:15:-6.74;1:19:10.00",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine",
            "KEGG: C13878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 466.59,
        "deltagerr": 3.58,
        "formula": "C39H76NO7P",
        "id": "cpd09691",
        "inchikey": "ITQDKQBSRNKQCX-ZCXUNETKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 701.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:1.13",
        "pkb": "1:10:-7.35;1:15:-6.74;1:18:11.01",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:1-phosphatidylserine; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 16:0-18:1-PS; phosphatidyl-L-serine (1-16:0-2-18:1)",
            "KEGG: C13880",
            "MetaCyc: CPD-8332"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -395.27,
        "deltagerr": 2.96,
        "formula": "C40H75NO10P",
        "id": "cpd09692",
        "inchikey": "OIWCYIUQAVBPGV-DAQGAKHBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:2.18;1:50:1.47",
        "pkb": "1:10:-7.35;1:15:-6.74;1:52:9.38",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ba2+",
        "abstract_compound": null,
        "aliases": [
            "Name: Ba++; Ba+2; Ba2+; Barium; Barium cation; Barium ion; Barium(2+); barium (II) ion",
            "AraCyc: BA+2",
            "EcoCyc: BA+2",
            "KEGG: C13881",
            "MetaCyc: BA+2",
            "PlantCyc: BA+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ba",
        "id": "cpd09693",
        "inchikey": "XDFCIPNJCBUZJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Ba2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Ba+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol",
            "KEGG: C13883"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -387.3,
        "deltagerr": 3.04,
        "formula": "C40H76O10P",
        "id": "cpd09694",
        "inchikey": "PAZGBAOHGQRCBP-ZCXUNETKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 747.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:1.89;1:50:15.57;1:51:13.64",
        "pkb": "1:10:-7.35;1:15:-6.74;1:50:-2.97;1:51:-3.39",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sr2+",
        "abstract_compound": null,
        "aliases": [
            "Name: Sr++; Sr+2; Sr2+; Strontium; Strontium cation; Strontium ion; Strontium(2+); strontium ion",
            "CornCyc: CPD-8886",
            "KEGG: C13884",
            "MetaCyc: CPD-8886",
            "PlantCyc: CPD-8886",
            "SoyCyc: CPD-8886"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Sr",
        "id": "cpd09695",
        "inchikey": "PWYYWQHXAPXYMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Sr2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Sr+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate",
            "KEGG: C13885"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -599.8,
        "deltagerr": 3.04,
        "formula": "C40H75O13P2",
        "id": "cpd09696",
        "inchikey": "BKRKPWQBIFVASS-ZCXUNETKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 826.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:2.04;1:51:13.70;1:53:1.35;1:54:6.53",
        "pkb": "1:10:-7.35;1:15:-6.74;1:51:-3.41",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:1-phosphatidylinositol; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo-inositol; 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 16:0-18:1-PI",
            "KEGG: C13888",
            "MetaCyc: CPD-8320"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -491.08,
        "deltagerr": 3.2,
        "formula": "C43H80O13P",
        "id": "cpd09697",
        "inchikey": "PDLAMJKMOKWLAJ-KTBSNPQYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 835.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.00;1:8:13.72;1:11:14.56;1:12:12.36;1:14:1.83;1:16:15.37",
        "pkb": "1:6:-3.67;1:8:-3.67;1:11:-3.65;1:12:-3.65;1:16:-3.65;1:24:-7.35;1:26:-6.74",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate",
            "JP_Creinhardtii_MSB: M_pa1601819Z_c; M_pa1601819Z_h",
            "KEGG: C13889"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -332.62,
        "deltagerr": 2.83,
        "formula": "C37H69O8P",
        "id": "cpd09698",
        "inchikey": "OPVZUEPSMJNLOM-ZCXUNETKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.32;1:13:6.34",
        "pkb": "1:10:-7.35;1:15:-6.74",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate",
            "KEGG: C13890"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 146.3,
        "deltagerr": 3.0,
        "formula": "C37H70O11P2",
        "id": "cpd09699",
        "inchikey": "KGPOTEGAEDLRDC-ZCXUNETKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 752.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.21;1:48:1.77;1:49:7.42",
        "pkb": "1:10:-7.35;1:15:-6.74",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate",
            "KEGG: C13891"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -650.56,
        "deltagerr": 2.95,
        "formula": "C36H63N3O15P2",
        "id": "cpd09700",
        "inchikey": "PTPPKXVNJJIECF-AWKWDUEESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 839.0,
        "name": "1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.56;1:14:14.03;1:17:19.22;1:20:1.82;1:24:3.20",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66;1:54:-7.04",
        "smiles": "CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate; 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate",
            "KEGG: C13892"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 189.88,
        "deltagerr": 3.37,
        "formula": "C46H81N3O15P2",
        "id": "cpd09701",
        "inchikey": "FPQIENQTTUVFMM-DHTCHAQCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 977.0,
        "name": "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.56;1:14:14.03;1:17:19.22;1:20:1.82;1:24:3.20",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66;1:52:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
            "KEGG: C13894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.21,
        "deltagerr": 3.63,
        "formula": "C42H84NO7P",
        "id": "cpd09702",
        "inchikey": "SIEDNCDNGMIKST-XDOYNYLZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 745.0,
        "name": "1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:7:-4.14;1:10:-7.06",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine; 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
            "KEGG: C13895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -186.09,
        "deltagerr": 3.46,
        "formula": "C40H78NO7P",
        "id": "cpd09703",
        "inchikey": "CDELFBJJHZJURR-BEDZKDRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 715.0,
        "name": "1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:7:-4.73;1:10:-7.06",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO/C=C\\CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sn-Caldarchaeo-1-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: sn-Caldarchaeo-1-phosphoethanolamine",
            "KEGG: C13896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -254.03,
        "deltagerr": 6.0,
        "formula": "C88H178NO9P",
        "id": "cpd09704",
        "inchikey": "ZJNYDPNHEYDDCA-WXJHYWCZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1423.0,
        "name": "sn-Caldarchaeo-1-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:38:14.60;1:95:1.87",
        "pkb": "1:33:-3.56;1:36:-4.36;1:38:-2.97;1:71:-4.80;1:72:-4.00;1:99:10.00",
        "smiles": "C[C@@H]1CCC[C@H](C)CCOCC(CO)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOCC(COP(=O)([O-])OCC[NH3+])OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sn-Caldito-1-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: sn-Caldito-1-phosphoethanolamine",
            "KEGG: C13897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -473.97,
        "deltagerr": 6.44,
        "formula": "C94H190NO15P",
        "id": "cpd09705",
        "inchikey": "ZRYNJPRVBZUGKC-ZNHLJHKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1603.0,
        "name": "sn-Caldito-1-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:38:13.54;1:95:1.87;1:106:11.87;1:107:14.92;1:108:14.16;1:109:12.84;1:111:15.55",
        "pkb": "1:38:-3.74;1:99:9.99;1:106:-3.52;1:107:-3.65;1:108:-3.75;1:109:-4.10;1:111:-3.15",
        "smiles": "C[C@@H]1CCC[C@H](C)CCOCC(COP(=O)([O-])OCC[NH3+])OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOCC(C(O)C(O)(CO)C(O)C(O)C(O)CO)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine; 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphatidylcholine",
            "KEGG: C13898"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -394.17,
        "deltagerr": 2.94,
        "formula": "C32H59NO11P",
        "id": "cpd09706",
        "inchikey": "URBBRAZIPCKXJD-GHVJWSGMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.85;1:44:3.99;1:45:14.90",
        "pkb": "1:12:-6.74;1:37:-7.35;1:45:-2.87",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine",
            "KEGG: C13900"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -387.7,
        "deltagerr": 2.96,
        "formula": "C32H57NO11P",
        "id": "cpd09707",
        "inchikey": "PEZXEQJZQAVYCZ-GHVJWSGMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.83;1:44:3.14",
        "pkb": "1:12:-7.03;1:37:-7.51;1:45:-6.55",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine; 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine",
            "KEGG: C13901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -341.47,
        "deltagerr": 2.94,
        "formula": "C32H60NO10P",
        "id": "cpd09708",
        "inchikey": "LQATVQHXAXOSAU-XUTLUUPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.86;1:44:14.86",
        "pkb": "1:12:-6.75;1:37:-7.35;1:43:-5.21;1:44:-2.86",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine; 1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine",
            "KEGG: C13902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -335.0,
        "deltagerr": 2.96,
        "formula": "C32H58NO10P",
        "id": "cpd09709",
        "inchikey": "VZSPQCMFLSGTPO-XUTLUUPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 647.0,
        "name": "1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.86",
        "pkb": "1:12:-6.80;1:37:-7.37;1:43:-5.96",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine; 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine",
            "KEGG: C13903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -216.04,
        "deltagerr": 2.66,
        "formula": "C24H52NO6P",
        "id": "cpd09710",
        "inchikey": "VLBPIWYTPAXCFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.86;1:32:13.68",
        "pkb": "1:5:-4.14;1:32:-3.39",
        "smiles": "CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Balofloxacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Balofloxacin",
            "KEGG: C13906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.62,
        "deltagerr": 2.87,
        "formula": "C20H24FN3O4",
        "id": "cpd09711",
        "inchikey": "MGQLHRYJBWGORO-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "Balofloxacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:5.49",
        "pkb": "1:7:-1.82;1:20:-5.34;1:26:9.65",
        "smiles": "C[NH2+][C@@H]1CCCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OM-174",
        "abstract_compound": null,
        "aliases": [
            "Name: OM-174; Triacyl lipid A; Triacyl lipid A OM-174",
            "KEGG: C13907"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -848.91,
        "deltagerr": 4.42,
        "formula": "C52H96N2O20P2",
        "id": "cpd09712",
        "inchikey": "GOWLTLODGKPXMN-MWJFIXGVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1132.0,
        "name": "OM-174",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.60;1:6:12.50;1:18:0.74;1:19:5.78;1:28:13.05;1:38:12.01;1:43:1.37;1:44:6.42",
        "pkb": "1:4:-3.54;1:28:-3.63",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphosphoryl hexaacyl lipid A",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphosphoryl hexaacyl lipid A; lipid A; lipid A (E. coli); synthetic E. coli lipid A",
            "BiGG: lipidA_HP",
            "EcoCyc: CPD0-1283",
            "KEGG: C13908",
            "MetaCyc: CPD0-1283"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 760.38,
        "deltagerr": 6.64,
        "formula": "C94H174N2O25P2",
        "id": "cpd09713",
        "inchikey": "GZQKNULLWNGMCW-PWQABINMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1794.0,
        "name": "Diphosphoryl hexaacyl lipid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.96;1:20:14.60;1:21:0.61;1:22:5.65;1:36:13.18;1:51:12.47;1:61:1.31;1:62:6.37",
        "pkb": "1:20:-2.98;1:36:-3.65",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphosphoryl heptaacyl lipid A",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphosphoryl heptaacyl lipid A",
            "KEGG: C13909"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 1043.13,
        "deltagerr": 8.0,
        "formula": "C110H204N2O26P2",
        "id": "cpd09714",
        "inchikey": "VOXDTCSXQHOYKC-XGEOUJBZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2032.0,
        "name": "Diphosphoryl heptaacyl lipid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.96;1:20:14.60;1:21:0.61;1:22:5.65;1:36:13.18;1:51:12.48;1:57:1.31;1:58:6.37",
        "pkb": "1:20:-2.98;1:36:-3.65",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Undecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecenoic acid; Undecylenic acid",
            "KEGG: C13910"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 133.97,
        "deltagerr": 0.89,
        "formula": "C11H19O2",
        "id": "cpd09715",
        "inchikey": "FRPZMMHWLSIFAZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Undecenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.02",
        "pkb": "",
        "smiles": "C=CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dimethylsphing-4-enine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dimethylsphing-4-enine",
            "KEGG: C13914"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -21.63,
        "deltagerr": 1.78,
        "formula": "C20H42NO2",
        "id": "cpd09716",
        "inchikey": "YRXOQXUDKDCXME-YIVRLKKSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "N,N-Dimethylsphing-4-enine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:14.10;1:11:15.18",
        "pkb": "1:6:-3.17;1:9:8.91;1:11:-2.79",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexadecasphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecasphinganine",
            "KEGG: C13915"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 289.09,
        "deltagerr": 1.17,
        "formula": "C16H36NO2",
        "id": "cpd09717",
        "inchikey": "ZKLREJQHRKUJHD-JKSUJKDBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Hexadecasphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.42;1:11:15.26",
        "pkb": "1:6:-3.00;1:9:9.29;1:11:-2.78",
        "smiles": "CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Tetradecanoyl)-sphing-4-enine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Tetradecanoyl)-sphing-4-enine",
            "KEGG: C13916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 565.32,
        "deltagerr": 2.43,
        "formula": "C32H63NO3",
        "id": "cpd09718",
        "inchikey": "ZKRPGPZHULJLKJ-JHRQRACZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "N-(Tetradecanoyl)-sphing-4-enine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.62;1:6:14.24;1:8:15.15",
        "pkb": "1:6:-3.17;1:8:-2.79;1:10:-1.05",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine",
            "KEGG: C13918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1188.07,
        "deltagerr": 5.36,
        "formula": "C66H125NO5",
        "id": "cpd09719",
        "inchikey": "CJKGLEVYDCRGBX-FQYIUYQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1011.0,
        "name": "N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.62;1:6:14.24;1:8:15.15",
        "pkb": "1:6:-3.17;1:8:-2.79;1:10:-1.05;1:66:-7.03",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ml4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-beta1->2Man-alpha1->3Man-beta1->4Glc-beta1->1'Cer; Ml4Cer",
            "KEGG: C13920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd09720",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "Ml4Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.48;1:12:13.28;1:41:13.82;1:46:12.12;1:52:14.37;1:56:12.85;1:61:11.68",
        "pkb": "1:8:-3.95;1:12:-3.69;1:21:1.85;1:41:-3.66;1:46:-3.95;1:52:-3.65;1:56:-3.69",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "II2Xylbeta-Ml4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-beta1->2Man-alpha1->3(Xyl-beta1-2)Man-beta1->4Glc-beta1- >1'Cer; GlcNAc-beta1->2Man-alpha1->3(Xyl-beta1-2)Man-beta1->4Glc-beta1->1'Cer; II2Xylbeta-Ml4Cer",
            "KEGG: C13921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H87N2O27R",
        "id": "cpd09721",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1148.0,
        "name": "II2Xylbeta-Ml4Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.75;1:6:12.49;1:18:12.12;1:22:13.26;1:51:14.26;1:65:12.87;1:70:11.66",
        "pkb": "1:4:-3.67;1:6:-3.95;1:18:-3.95;1:22:-3.69;1:31:1.85;1:51:-3.66;1:65:-3.69",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ar4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: Ar4Cer; GalNAc-beta1->4GlcNAc-beta1->3Man-beta1->4Glc-beta1->1'Cer",
            "KEGG: C13922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H82N3O23R",
        "id": "cpd09722",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1057.0,
        "name": "Ar4Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.63;1:12:13.02;1:41:13.43;1:46:12.31;1:50:11.59;1:64:11.99;1:70:14.04",
        "pkb": "1:8:-3.95;1:12:-3.69;1:21:1.85;1:41:-3.66;1:46:-3.95;1:70:-3.63",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ar5Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: Ar5Cer; GalNAc-alpha1->4GalNAc-beta1->4GlcNAc-beta1->3Man-beta1->4Glc-beta1- >1'Cer; GalNAc-alpha1->4GalNAc-beta1->4GlcNAc-beta1->3Man-beta1->4Glc-beta1->1'Cer",
            "KEGG: C13923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H95N4O28R",
        "id": "cpd09723",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1260.0,
        "name": "Ar5Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.78;1:12:13.27;1:41:14.00;1:46:12.45;1:50:11.50;1:64:12.17;1:78:11.89",
        "pkb": "1:8:-3.95;1:12:-3.69;1:21:1.85;1:41:-3.66;1:46:-3.95",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "iGb3Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer; iGb3Cer",
            "KEGG: C13924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 813.0,
        "name": "iGb3Cer",
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        "pka": "1:8:13.02;1:11:12.60;1:41:13.99;1:46:11.78;1:52:14.81;1:56:13.43;1:57:12.22",
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        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iGb4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer; iGb4Cer",
            "KEGG: C13925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 1016.0,
        "name": "iGb4Cer",
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        "pka": "1:8:14.05;1:11:12.67;1:41:13.46;1:46:12.35;1:52:13.05;1:57:11.61;1:61:12.03",
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        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iGb5Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1- >1'Cer; GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer; iGb5Cer",
            "KEGG: C13926"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 1219.0,
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        "pka": "1:8:14.00;1:11:12.81;1:41:13.29;1:46:12.48;1:57:11.52;1:61:11.91;1:75:12.20",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Argiopin",
        "abstract_compound": null,
        "aliases": [
            "Name: Argiopin; Argiotoxin 636",
            "KEGG: C13927"
        ],
        "charge": 4,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 640.0,
        "name": "Argiopin",
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            "EQ",
            "EQU"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Argiopinin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Argiotoxin 659",
            "KEGG: C13929"
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        "mass": 663.0,
        "name": "Argiopinin III",
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        "smiles": "NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCC[NH2+]CCC[NH2+]CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "JSTX-3",
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        "aliases": [
            "Name: JSTX-3; Joro spider toxin",
            "KEGG: C13931"
        ],
        "charge": 3,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 568.0,
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        "smiles": "NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1O)C(=O)NCCCCCNC(=O)CC[NH2+]CCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ruthenium red",
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        "aliases": [
            "Name: Ruthenium red",
            "KEGG: C13932"
        ],
        "charge": 18,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_obsolete": 0,
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        "mass": 573.0,
        "name": "Ruthenium red",
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        "pka": "16:1:-7.00;17:1:-7.00;18:1:-7.00;19:1:-7.00;20:1:-7.00;21:1:-7.00",
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        "smiles": "[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[Ru]O[Ru+10]O[Ru]",
        "source": "Primary Database"
    },
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        "abbreviation": "PGL3a",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholinephosphorylmannosylneogalabiaosylceramide; PGL3a",
            "KEGG: C13937; G12770"
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        "name": "PGL3a",
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        "pka": "1:50:14.85;1:54:14.16;1:55:12.64;1:64:13.17;1:65:12.23;1:76:13.70;1:77:11.78;1:86:1.86",
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        "source": "Primary Database"
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    {
        "abbreviation": "PGL3b",
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        "aliases": [
            "Name: Cholinephosphorylneogalatriaosylceramide; PGL3b",
            "KEGG: C13938; G12771"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Sennoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Sennoside; Sennoside A&B",
            "KEGG: C13940"
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        "charge": -2,
        "comprised_of": null,
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        "mass": 860.0,
        "name": "Sennoside",
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        "pka": "1:1:9.71;1:2:11.30;1:27:8.37;1:33:8.93;1:37:3.23;1:40:3.83;1:49:12.12;1:52:12.68",
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        "smiles": "O=C([O-])c1cc(O)c2c(c1)C(C1c3cc(C(=O)[O-])cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxodecanoate",
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        "aliases": [
            "Name: 2-Oxodecanoate; 2-Oxodecanoic acid",
            "KEGG: C13945"
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        "charge": -1,
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        "name": "2-Oxodecanoate",
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        "smiles": "CCCCCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxy-6Z-hexadecenoate",
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        "aliases": [
            "Name: (6Z)-2-Methoxyhexadecenoic acid; 2-Methoxy-6Z-hexadecenoate; 2-Methoxy-6Z-hexadecenoic acid",
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        "charge": -1,
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        "name": "2-Methoxy-6Z-hexadecenoate",
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        "smiles": "CCCCCCCCC/C=C\\CCCC(OC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxyhexadecanoate",
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        "aliases": [
            "Name: 2-Methoxyhexadecanoate; 2-Methoxyhexadecanoic acid",
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        "mass": 285.0,
        "name": "2-Methoxyhexadecanoate",
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        "pka": "1:1:4.32",
        "pkb": "1:7:-4.19",
        "smiles": "CCCCCCCCCCCCCCC(OC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Fluoropalmitic acid",
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        "aliases": [
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        "mass": 273.0,
        "name": "16-Fluoropalmitic acid",
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        "smiles": "O=C([O-])CCCCCCCCCCCCCCCF",
        "source": "Primary Database"
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    {
        "abbreviation": "9-Chloro-10-hydroxypalmitate",
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        "aliases": [
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        "mass": 305.0,
        "name": "9-Chloro-10-hydroxypalmitate",
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        "pka": "1:13:4.63;1:20:14.12",
        "pkb": "1:20:-3.18",
        "smiles": "CCCCCCC(O)C(Cl)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "uagnr",
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        "aliases": [
            "Name: UDP-N-acetyl-D-galactosaminuronic acid; UDP-N-acetyl-alpha-D-galactosaminouronate; UDP-N-acetyl-alpha-D-galactosaminouronic acid",
            "KEGG: C13952",
            "MetaCyc: CPD-15639",
            "TS_Athaliana: met340_c",
            "iSO783: uagnr"
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        "charge": -3,
        "comprised_of": null,
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        "inchikey": "DZOGQXKQLXAPND-ALERELDYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "UDP-N-acetyl-D-galactosaminuronic acid",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.77;1:10:9.70;1:20:2.95;1:24:1.72;1:30:12.05;1:31:19.44;1:35:13.38;1:36:3.61",
        "pkb": "1:9:-3.79;1:35:-3.72",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Nitro-9Z,12Z-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12E)-12-Nitrooctadeca-9,12-dienoic acid; (9Z,12Z)-12-Nitrooctadeca-9,12-dienoic acid; 12-Nitro-9-cis,12-cis-octadecadienoic acid; 12-Nitro-9Z,12Z-octadecadienoate; 12-Nitro-9Z,12Z-octadecadienoic acid; 12-Nitrolinoleic acid",
            "KEGG: C13958"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30NO4",
        "id": "cpd09740",
        "inchikey": "ZYFTUIURWQWFKQ-QIAGQCQHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "12-Nitro-9Z,12Z-octadecadienoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:4.99",
        "pkb": "",
        "smiles": "CCCCC/C=C(\\C/C=C\\CCCCCCCC(=O)[O-])[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloramphenicol sodium succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloramphenicol sodium succinate",
            "KEGG: C13962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15Cl2N2NaO8",
        "id": "cpd09742",
        "inchikey": "RPLOPBHEZLFENN-HTMVYDOJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Chloramphenicol sodium succinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.56;1:9:8.87;1:26:3.65;2:1:3.09",
        "pkb": "1:6:-3.42;1:22:-7.04",
        "smiles": "O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ML-236B",
        "abstract_compound": null,
        "aliases": [
            "Name: Compactin; ML-236B; Mevastatin",
            "KEGG: C13963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.03,
        "deltagerr": 2.35,
        "formula": "C23H34O5",
        "id": "cpd09743",
        "inchikey": "AJLFOPYRIVGYMJ-INTXDZFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "ML-236B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.91",
        "pkb": "1:20:-6.77;1:21:-2.84;1:27:-7.38",
        "smiles": "CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosfomycin calcium",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium phosphomycin; Fosfomycin calcium",
            "KEGG: C13964"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -168.7,
        "deltagerr": 1.86,
        "formula": "C3H6CaO4P",
        "id": "cpd09744",
        "inchikey": "YMZJBJPWTXJQMR-LJUKVTEVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Fosfomycin calcium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.09;2:1:17.80;2:7:7.82;2:8:1.25",
        "pkb": "2:3:-4.31",
        "smiles": "C[C@@H]1O[C@@H]1P(=O)([O-])O.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbenicillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbenicillin disodium; Carbenicillin sodium",
            "KEGG: C13967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.55,
        "deltagerr": 1.98,
        "formula": "C17H16N2Na2O6S",
        "id": "cpd09746",
        "inchikey": "RTYJTGSCYUUYAL-YCAHSCEMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Carbenicillin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.11;1:13:11.97;1:20:3.86;2:1:3.09;3:1:3.09",
        "pkb": "1:15:-6.32;1:16:-8.21",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefamandole sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefamandole sodium",
            "KEGG: C13968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.53,
        "deltagerr": 2.97,
        "formula": "C18H17N6NaO5S2",
        "id": "cpd09747",
        "inchikey": "OJMNTWPPFNMOCJ-CFOLLTDRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Cefamandole sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.60;1:9:11.25;1:17:3.13;1:24:13.29;2:1:3.09",
        "pkb": "1:11:-8.13;1:24:-3.91;1:27:-4.44;1:29:-1.67",
        "smiles": "Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meticillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Methicillin sodium; Meticillin sodium; Sodium methicillin monohydrate",
            "KEGG: C13973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.74,
        "deltagerr": 2.27,
        "formula": "C17H21N2NaO7S",
        "id": "cpd09749",
        "inchikey": "NRZPASQBOYNGHR-HWROMZCQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Meticillin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.53;1:11:2.96;1:13:13.33;2:1:3.09;3:1:15.70",
        "pkb": "1:15:-7.12;1:16:-2.12;1:23:-5.45;1:25:-6.08;3:1:-1.80",
        "smiles": "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carfecillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbenicillin phenyl sodium; Carfecillin sodium",
            "KEGG: C13976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.15,
        "deltagerr": 2.42,
        "formula": "C23H21N2NaO6S",
        "id": "cpd09750",
        "inchikey": "JXSBZDNBNJTHBJ-JPZUGYNPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Carfecillin sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.29;1:13:11.80;1:16:17.32;2:1:3.09",
        "pkb": "1:15:-6.29;1:18:-8.66;1:20:-7.39",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Talampicillin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Talampicillin hydrochloride",
            "KEGG: C13978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.35,
        "deltagerr": 2.75,
        "formula": "C24H24ClN3O6S",
        "id": "cpd09751",
        "inchikey": "PAZSYTCTHYSIAO-WVFSJLEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "Talampicillin hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.40;1:13:11.52;1:25:13.36;2:1:-7.00",
        "pkb": "1:12:-8.01;1:15:-6.66;1:16:-5.78;1:19:7.23;1:30:-7.20",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hetacillin potassium",
        "abstract_compound": null,
        "aliases": [
            "Name: Hetacillin potassium",
            "KEGG: C13980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.74,
        "deltagerr": 2.32,
        "formula": "C19H22KN3O4S",
        "id": "cpd09752",
        "inchikey": "QRSPJBLLJXVPDD-XFAPPKAWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Hetacillin potassium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.99;1:11:3.36;2:1:3.09",
        "pkb": "1:15:-5.71;1:16:-7.81;1:19:5.45",
        "smiles": "CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ciprofloxacin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Ciprofloxacin hydrochloride; Ciprofloxacin hydrochloride monohydrate",
            "KEGG: C13993"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 108.97,
        "deltagerr": 2.8,
        "formula": "C17H20ClFN3O4",
        "id": "cpd09753",
        "inchikey": "ARPUHYJMCVWYCZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Ciprofloxacin hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:5.56;2:1:-7.00;3:1:15.70",
        "pkb": "1:2:-0.22;1:19:-7.58;1:22:8.77;3:1:-1.80",
        "smiles": "O.O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulbactam sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulbactam sodium",
            "KEGG: C14001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10NNaO5S",
        "id": "cpd09754",
        "inchikey": "NKZMPZCWBSWAOX-IBTYICNHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "Sulbactam sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.71;1:11:3.09;2:1:3.09",
        "pkb": "1:15:-3.84",
        "smiles": "CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lincomycin hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Lincomycin hydrochloride; Lincomycin hydrochloride monohydrate",
            "KEGG: C14002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.4,
        "deltagerr": 2.28,
        "formula": "C18H37ClN2O7S",
        "id": "cpd09755",
        "inchikey": "LFZGYTBWUHCAKF-DCNJEFSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Lincomycin hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:-7.00;2:1:15.70;3:5:12.97;3:9:13.56;3:12:15.11;3:15:14.54;3:18:12.37",
        "pkb": "2:1:-1.80;3:3:-4.60;3:9:-3.64;3:12:-2.88;3:15:-3.66;3:17:-2.68;3:18:-3.75;3:21:7.97",
        "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[NH+](C)C1.O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ropivacaine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Ropivacaine hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26N2O",
        "id": "cpd09756",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Ropivacaine hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cefotetan sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefotetan disodium; Cefotetan sodium",
            "KEGG: C14007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.01,
        "deltagerr": 4.28,
        "formula": "C17H15N7Na2O8S4",
        "id": "cpd09758",
        "inchikey": "ZQQALMSFFARWPK-GLHLDKNHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.0,
        "name": "Cefotetan sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.55;1:17:3.87;1:33:15.06;1:35:3.03;2:1:3.09;3:1:3.09",
        "pkb": "1:21:-4.44;1:22:-1.50;1:34:-2.15",
        "smiles": "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cloxacillin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cloxacillin sodium; Sodium cloxacillin monohydrate",
            "KEGG: C14010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.37,
        "deltagerr": 2.59,
        "formula": "C19H19ClN3NaO6S",
        "id": "cpd09759",
        "inchikey": "KCUWTKOTPIUBRI-VICXVTCVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Cloxacillin sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.68;1:11:3.75;1:13:13.65;2:1:3.09;3:1:15.70",
        "pkb": "1:15:-7.12;1:16:-3.15;1:20:-0.41;3:1:-1.80",
        "smiles": "Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FK 037",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefoselis sulfate; FK 037; FK037; cefoselis sulfate",
            "MetaCyc: CPD0-2612"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22N8O10S3",
        "id": "cpd09760",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "FK 037",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenhydramine salicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenhydramine salicylate",
            "KEGG: C14015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.27,
        "deltagerr": 3.9,
        "formula": "C24H27NO4",
        "id": "cpd09761",
        "inchikey": "RTSZUSOHOIFYSY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Diphenhydramine salicylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.23;1:8:2.79",
        "pkb": "1:6:-6.29;2:4:-6.43;2:17:8.87",
        "smiles": "C[NH+](C)CCOC(c1ccccc1)c1ccccc1.O=C([O-])c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aerugipen",
        "abstract_compound": null,
        "aliases": [
            "Name: Aerugipen; Ticarcillin disodium",
            "KEGG: C14021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.3,
        "deltagerr": 2.41,
        "formula": "C15H14N2Na2O6S2",
        "id": "cpd09762",
        "inchikey": "ZBBCUBMBMZNEME-QBGWIPKPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Aerugipen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.09;1:13:11.80;1:20:4.12;2:1:3.09;3:1:3.09",
        "pkb": "1:15:-6.33;1:16:-8.24",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminosalicylate calcium",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminosalicylate calcium; Calcium p-aminosalicylate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12N2O6",
        "id": "cpd09763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Aminosalicylate calcium",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Trimipramine maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimipramine maleate",
            "KEGG: C14029"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.09,
        "deltagerr": 4.23,
        "formula": "C24H29N2O4",
        "id": "cpd09764",
        "inchikey": "YDGHCKHAXOUQOS-BTJKTKAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Trimipramine maleate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:2.85;1:7:5.72",
        "pkb": "2:4:0.07;2:20:9.42",
        "smiles": "CC(CN1c2ccccc2CCc2ccccc21)C[NH+](C)C.O=C([O-])/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperacillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperacillin; Piperacillin anhydrous; piperacillin",
            "KEGG: C14034",
            "MetaCyc: CPD-19952"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -153.46,
        "deltagerr": 3.02,
        "formula": "C23H26N5O7S",
        "id": "cpd09765",
        "inchikey": "IVBHGBMCVLDMKU-GXNBUGAJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "Piperacillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.48;1:11:3.49;1:13:11.57;1:24:12.63",
        "pkb": "1:15:-7.04;1:16:-5.95;1:35:-4.26",
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinylidene chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,-dichloroethene; 1,1-DCE; 1,1-Dichloroethylene; Vinylidene chloride",
            "KEGG: C14039",
            "MetaCyc: 11-DCE",
            "iRS1563: M_C14039_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.17,
        "deltagerr": 0.71,
        "formula": "C2H2Cl2",
        "id": "cpd09766",
        "inchikey": "LGXVIGDEPROXKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Vinylidene chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitronaphthalene",
            "KEGG: C14040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H7NO2",
        "id": "cpd09767",
        "inchikey": "RJKGJBPXVHTNJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "1-Nitronaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ML-236C",
        "abstract_compound": null,
        "aliases": [
            "Name: ML-236C",
            "KEGG: C14043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.79,
        "deltagerr": 2.3,
        "formula": "C18H26O3",
        "id": "cpd09768",
        "inchikey": "NXIASLUNMKAUTN-WFKFIOEPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "ML-236C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.91",
        "pkb": "1:20:-7.07;1:21:-2.84",
        "smiles": "C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C25-Allenic-apo-aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al; (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al; C25-Allenic-apo-aldehyde; C25-allenic-apo-aldehyde",
            "AraCyc: CPD1F-4",
            "BrachyCyc: CPD1F-4",
            "ChlamyCyc: CPD1F-4",
            "KEGG: C14044",
            "MetaCyc: CPD1F-4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34O3",
        "id": "cpd09769",
        "inchikey": "MFDUGTOOXGORRX-ORGLZDQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "C25-Allenic-apo-aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.27;1:27:14.04",
        "pkb": "1:23:-2.74;1:27:-3.20;1:28:-4.16",
        "smiles": "C/C(C=O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C=C=C1C(C)(C)CC(O)C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C25-Epoxy-apo-aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5R,6S)-5,6-Epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al; (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al; C25-Epoxy-apo-aldehyde",
            "AraCyc: CPD-7280",
            "BrachyCyc: CPD-7280",
            "CornCyc: CPD-7280",
            "KEGG: C14045",
            "MetaCyc: CPD-7280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.55,
        "deltagerr": 4.94,
        "formula": "C25H34O3",
        "id": "cpd09770",
        "inchikey": "FYYDCJDEFSYVOY-WENURHBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "C25-Epoxy-apo-aldehyde",
        "notes": [
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        ],
        "pka": "1:23:15.14",
        "pkb": "1:23:-2.74;1:25:-4.53;1:28:-3.92",
        "smiles": "CC(/C=C/C=C(C)/C=C/[C@]12OC1C[C@H](O)CC2(C)C)=C\\C=C\\C=C(/C)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Dihydroergocornine methanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Dihydroergocornine methanesulfonate",
            "KEGG: C14053"
        ],
        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H45N5O8S",
        "id": "cpd09771",
        "inchikey": "UOOWRCRLTSXSAV-GSZJWLEYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 658.0,
        "name": "9,10-Dihydroergocornine methanesulfonate",
        "notes": [
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            "EQ"
        ],
        "pka": "1:5:9.71;1:6:19.62;1:16:11.73;1:37:17.06;2:3:-1.61",
        "pkb": "1:4:-7.11;1:5:-5.12;1:18:-3.59;1:22:-1.51;1:26:8.39",
        "smiles": "CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydro-beta-ergocryptine mesylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydro-beta-ergocryptine mesylate",
            "KEGG: C14054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H47N5O8S",
        "id": "cpd09772",
        "inchikey": "YKEUOHBRJUALFI-ILSKZLILSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 672.0,
        "name": "Dihydro-beta-ergocryptine mesylate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:9.71;1:6:19.51;1:15:11.75;1:35:17.06;2:3:-1.61",
        "pkb": "1:4:-7.11;1:5:-5.12;1:17:-3.31;1:20:-1.50;1:24:8.39",
        "smiles": "CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A1",
            "KEGG: C14056"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H68NO14",
        "id": "cpd09773",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 786.0,
        "name": "Leucomycin A1",
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        "pka": "1:10:12.68;1:21:13.57;1:27:17.00;1:38:18.36;1:48:14.14",
        "pkb": "1:6:8.51;1:10:-3.78;1:14:-4.58;1:21:-3.33;1:29:-3.95;1:38:-1.33;1:48:-3.30",
        "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A4",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A4",
            "KEGG: C14057"
        ],
        "charge": 1,
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        "formula": "C41H68NO15",
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        "linked_compound": null,
        "mass": 814.0,
        "name": "Leucomycin A4",
        "notes": [
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        "pka": "1:10:12.71;1:21:13.82;1:27:16.97;1:38:18.36",
        "pkb": "1:3:-6.78;1:6:8.51;1:10:-3.78;1:14:-4.57;1:21:-3.33;1:29:-3.95;1:38:-1.33",
        "smiles": "CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2[NH+](C)C)C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A5",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A5",
            "KEGG: C14058"
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        "charge": 1,
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        "formula": "C39H66NO14",
        "id": "cpd09775",
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        "linked_compound": null,
        "mass": 772.0,
        "name": "Leucomycin A5",
        "notes": [
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        "pka": "1:10:12.68;1:21:13.57;1:27:17.00;1:38:18.36;1:48:14.14",
        "pkb": "1:6:8.51;1:10:-3.78;1:14:-4.58;1:21:-3.33;1:29:-3.95;1:38:-1.33;1:48:-3.30",
        "smiles": "CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2[NH+](C)C)C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A6",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A6",
            "KEGG: C14059"
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        "charge": 1,
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        "deltagerr": 10000000.0,
        "formula": "C40H66NO15",
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        "mass": 800.0,
        "name": "Leucomycin A6",
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        "smiles": "CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2[NH+](C)C)C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A7",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A7",
            "KEGG: C14060"
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        "deltagerr": 10000000.0,
        "formula": "C38H64NO14",
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        "is_obsolete": 0,
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        "mass": 758.0,
        "name": "Leucomycin A7",
        "notes": [
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        "pka": "1:10:12.68;1:21:13.57;1:27:17.00;1:38:18.36;1:48:14.14",
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        "smiles": "CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2[NH+](C)C)C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A8",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A8",
            "KEGG: C14061"
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        "deltagerr": 10000000.0,
        "formula": "C39H64NO15",
        "id": "cpd09778",
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        "mass": 786.0,
        "name": "Leucomycin A8",
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        "pka": "1:10:12.71;1:21:13.82;1:27:16.97;1:38:18.36",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A9",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A9",
            "KEGG: C14062"
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        "charge": 1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H62NO14",
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        "linked_compound": null,
        "mass": 744.0,
        "name": "Leucomycin A9",
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        "pka": "1:10:12.68;1:21:13.57;1:27:17.00;1:38:18.36;1:48:14.14",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucomycin A13",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomycin A13",
            "KEGG: C14063"
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        "charge": 1,
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        "deltagerr": 10000000.0,
        "formula": "C41H70NO14",
        "id": "cpd09780",
        "inchikey": "CUDHGRIZNLIHBG-TYBIZVFLSA-O",
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        "mass": 800.0,
        "name": "Leucomycin A13",
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        "pka": "1:10:12.68;1:21:13.57;1:27:17.00;1:38:18.36;1:48:14.14",
        "pkb": "1:6:8.51;1:10:-3.78;1:14:-4.58;1:21:-3.33;1:29:-3.95;1:38:-1.33;1:48:-3.30",
        "smiles": "CCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2[NH+](C)C)C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phthalocyanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 29H,31H-Phthalocyanine; Phthalocyanine; Pigment blue 16",
            "KEGG: C14077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H18N8",
        "id": "cpd09781",
        "inchikey": "IEQIEDJGQAUEQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "Phthalocyanine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.61;1:39:14.22",
        "pkb": "1:10:-6.68;1:18:-0.26;1:29:-0.86;1:31:-5.61",
        "smiles": "c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Congo red",
        "abstract_compound": null,
        "aliases": [
            "Name: Congo red; Direct red 28; Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate",
            "KEGG: C14078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.88,
        "deltagerr": 13.87,
        "formula": "C32H22N6Na2O6S2",
        "id": "cpd09782",
        "inchikey": "IQFVPQOLBLOTPF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "Congo red",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:16.48;1:39:17.08;1:41:-4.14;1:45:-1.90;2:1:3.09;3:1:3.09",
        "pkb": "1:13:-2.49;1:14:0.45;1:25:-1.48;1:27:-0.16;1:28:-3.55;1:39:-1.48",
        "smiles": "Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Catechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Catechin; (-)-catechin; (2S,3R)-catechin",
            "KEGG: C14079",
            "MetaCyc: CPD-19097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -158.3,
        "deltagerr": 2.43,
        "formula": "C15H14O6",
        "id": "cpd09783",
        "inchikey": "PFTAWBLQPZVEMU-HIFRSBDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "(-)-Catechin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.09;1:12:9.62;1:13:9.00;1:20:10.80;1:21:12.65",
        "pkb": "1:2:-4.92;1:6:-3.29;1:12:-5.43;1:13:-5.38;1:20:-6.30;1:21:-6.29",
        "smiles": "Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CBS 113A",
        "abstract_compound": null,
        "aliases": [
            "Name: CBS 113A",
            "KEGG: C14081"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 32.55,
        "deltagerr": 1.66,
        "formula": "C10H10ClN2OS",
        "id": "cpd09784",
        "inchikey": "OAQDENGCTUPZEL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "CBS 113A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:18.19;1:9:9.72;2:1:-7.00",
        "pkb": "1:2:-9.83;1:9:-6.08;1:14:2.96",
        "smiles": "Cc1ccc(Nc2nccs2)c(O)c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylnaphthalene; alpha-Methylnaphthalene",
            "KEGG: C14082",
            "iRS1563: M_C14082_c",
            "iRS1597: C14082_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.77,
        "deltagerr": 1.39,
        "formula": "C11H10",
        "id": "cpd09785",
        "inchikey": "QPUYECUOLPXSFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "1-Methylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene",
            "KEGG: C14083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.78,
        "deltagerr": 2.33,
        "formula": "C11H12O2",
        "id": "cpd09786",
        "inchikey": "DHOOIOZYXOGWHB-ONGXEEELSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.21;1:13:14.73",
        "pkb": "1:12:-3.51;1:13:-3.36",
        "smiles": "Cc1cccc2c1[C@@H](O)[C@@H](O)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxy-8-methylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-8-methylnaphthalene",
            "AlgaGEM: S_1_44_2_45_Dihydroxy_45_8_45_methylnaphthalene_c",
            "KEGG: C14084",
            "iRS1563: M_C14084_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.28,
        "deltagerr": 1.87,
        "formula": "C11H10O2",
        "id": "cpd09787",
        "inchikey": "KYYXBLAPBDWXFX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "1,2-Dihydroxy-8-methylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.07;1:13:12.51",
        "pkb": "1:12:-6.41;1:13:-6.31",
        "smiles": "Cc1cccc2ccc(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-8-methylchromene-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-8-methylchromene-2-carboxylate",
            "AlgaGEM: S_2_45_Hydroxy_45_8_45_methylchromene_45_2_45_carboxylate_c",
            "KEGG: C14085",
            "iRS1563: M_C14085_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.04,
        "deltagerr": 1.57,
        "formula": "C11H9O4",
        "id": "cpd09788",
        "inchikey": "NDNLINRFIZVPBU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "2-Hydroxy-8-methylchromene-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.66;1:14:3.01",
        "pkb": "1:10:-5.07;1:11:-5.37",
        "smiles": "Cc1cccc2c1OC(O)(C(=O)[O-])C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-3-methylbenzalpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-methylbenzalpyruvate",
            "KEGG: C14086",
            "iRS1563: M_C14086_c",
            "iRS1597: C14086_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.45,
        "deltagerr": 0.93,
        "formula": "C11H9O4",
        "id": "cpd09789",
        "inchikey": "DWONKORAGIKGGD-AATRIKPKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "2-Hydroxy-3-methylbenzalpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.23;1:14:3.00",
        "pkb": "1:8:-6.43",
        "smiles": "Cc1cccc(/C=C/C(=O)C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylsalicylaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-methylbenzaldehyde; 3-Methylsalicylaldehyde",
            "KEGG: C14087",
            "iRS1563: M_C14087_c",
            "iRS1597: C14087_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.7,
        "deltagerr": 0.77,
        "formula": "C8H8O2",
        "id": "cpd09790",
        "inchikey": "IPPQNXSAJZOTJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "3-Methylsalicylaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.77",
        "pkb": "1:8:-7.28;1:9:-5.97",
        "smiles": "Cc1cccc(C=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylsalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylsalicylate; 3-methylsalicylate",
            "AlgaGEM: S_3_45_Methylsalicylate_c",
            "KEGG: C14088",
            "MetaCyc: CPD-10665",
            "iRS1563: M_C14088_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.75,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd09791",
        "inchikey": "WHSXTWFYRGOBGO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "3-Methylsalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.89;1:11:2.80",
        "pkb": "1:9:-6.27",
        "smiles": "Cc1cccc(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthalenemethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxymethylnaphthalene; 1-Naphthalenemethanol",
            "AlgaGEM: S_1_45_Hydroxymethylnaphthalene_c",
            "AraGEM: S_1_45_Hydroxymethylnaphthalene_c",
            "KEGG: C14089",
            "Maize_C4GEM: S_1_45_Hydroxymethylnaphthalene_c",
            "iRS1563: M_C14089_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.36,
        "deltagerr": 1.38,
        "formula": "C11H10O",
        "id": "cpd09792",
        "inchikey": "PBLNHHSDYFYZNC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "1-Naphthalenemethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.14",
        "pkb": "1:12:-2.74",
        "smiles": "OCc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Formylnaphthalene; 1-Naphthaldehyde; 1-naphthaldehyde",
            "AraCyc: CPD-7614",
            "BrachyCyc: CPD-7614",
            "CornCyc: CPD-7614",
            "KEGG: C14090",
            "MetaCyc: CPD-7614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.99,
        "deltagerr": 1.36,
        "formula": "C11H8O",
        "id": "cpd09793",
        "inchikey": "SQAINHDHICKHLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "1-Naphthaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.16",
        "smiles": "O=Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Carboxynaphthalene; 1-Naphthoic acid; 1-naphthoate; 1-naphthoic acid; alpha-Naphthoic acid",
            "AraCyc: CPD-7615",
            "BrachyCyc: CPD-7615",
            "CornCyc: CPD-7615",
            "KEGG: C14091",
            "MetaCyc: CPD-7615"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 37.52,
        "deltagerr": 1.36,
        "formula": "C11H7O2",
        "id": "cpd09794",
        "inchikey": "LNETULKMXZVUST-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "1-Naphthoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.63",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene",
            "AlgaGEM: S_cis_45_1_44_2_45_Dihydroxy_45_1_44_2_45_dihydro_45_8_45_carboxynaphthalene_c",
            "AraGEM: S_cis_45_1_44_2_45_Dihydroxy_45_1_44_2_45_dihydro_45_8_45_carboxynaphthalene_c",
            "KEGG: C14092",
            "Maize_C4GEM: S_cis_45_1_44_2_45_Dihydroxy_45_1_44_2_45_dihydro_45_8_45_carboxynaphthalene_c",
            "iRS1563: M_C14092_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.47,
        "deltagerr": 2.3,
        "formula": "C11H9O4",
        "id": "cpd09795",
        "inchikey": "ZSELXDLKMICUKK-WPRPVWTQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.62;1:14:13.17;1:15:14.70",
        "pkb": "1:14:-3.63;1:15:-3.40",
        "smiles": "O=C([O-])c1cccc2c1[C@@H](O)[C@@H](O)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxy-8-carboxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-8-carboxynaphthalene; 7,8-Dihydroxy-1-naphthalenecarboxylic acid",
            "AlgaGEM: S_1_44_2_45_Dihydroxy_45_8_45_carboxynaphthalene_c",
            "AraGEM: S_1_44_2_45_Dihydroxy_45_8_45_carboxynaphthalene_c",
            "KEGG: C14093",
            "Maize_C4GEM: S_1_44_2_45_Dihydroxy_45_8_45_carboxynaphthalene_c",
            "iRS1563: M_C14093_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.98,
        "deltagerr": 1.85,
        "formula": "C11H7O4",
        "id": "cpd09796",
        "inchikey": "UACHLBCIWAPMNM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "1,2-Dihydroxy-8-carboxynaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.36;1:14:9.01;1:15:12.46",
        "pkb": "1:14:-6.44;1:15:-6.31",
        "smiles": "O=C([O-])c1cccc2ccc(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Carboxy-2-hydroxy-8-carboxychromene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Carboxy-2-hydroxy-8-carboxychromene",
            "AlgaGEM: S_2_45_Carboxy_45_2_45_hydroxy_45_8_45_carboxychromene_c",
            "KEGG: C14094",
            "iRS1563: M_C14094_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -143.67,
        "deltagerr": 1.56,
        "formula": "C11H6O6",
        "id": "cpd09797",
        "inchikey": "QTUUVCOZQOTVCR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "2-Carboxy-2-hydroxy-8-carboxychromene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.62;1:15:2.32;1:17:10.64",
        "pkb": "1:10:-5.14;1:17:-5.40",
        "smiles": "O=C([O-])c1cccc2c1OC(O)(C(=O)[O-])C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-3-carboxybenzalpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-carboxybenzalpyruvate; 3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid",
            "KEGG: C14095",
            "iRS1563: M_C14095_c",
            "iRS1597: C14095_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -128.07,
        "deltagerr": 0.94,
        "formula": "C11H6O6",
        "id": "cpd09798",
        "inchikey": "NCSHNHYNPKPIAU-SNAWJCMRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "2-Hydroxy-3-carboxybenzalpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.23;1:12:2.88;1:15:2.18",
        "pkb": "1:9:-6.77",
        "smiles": "O=C([O-])C(=O)/C=C/c1cccc(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Formylsalicylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyisophthalaldehydic acid; 3-Formylsalicylic acid",
            "KEGG: C14096",
            "iRS1563: M_C14096_c",
            "iRS1597: C14096_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.53,
        "deltagerr": 0.75,
        "formula": "C8H5O4",
        "id": "cpd09799",
        "inchikey": "YOEUNKPREOJHBW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "3-Formylsalicylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.72;1:10:2.64",
        "pkb": "1:7:-6.32;1:12:-7.29",
        "smiles": "O=Cc1cccc(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyisophthalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Benzenedicarboxylic acid, 2-hydroxy-; 2-Hydroxy-1,3-benzenedicarboxylic acid; 2-Hydroxyisophthalic acid",
            "AlgaGEM: S_2_45_Hydroxyisophthalic_32_acid_c",
            "AraGEM: S_2_45_Hydroxyisophthalic_32_acid_c",
            "KEGG: C14097",
            "Maize_C4GEM: S_2_45_Hydroxyisophthalic_32_acid_c",
            "iRS1563: M_C14097_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -141.39,
        "deltagerr": 0.74,
        "formula": "C8H4O5",
        "id": "cpd09800",
        "inchikey": "WVDGHGISNBRCAO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "2-Hydroxyisophthalic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.96;1:10:2.27;1:13:3.09",
        "pkb": "1:7:-6.62",
        "smiles": "O=C([O-])c1cccc(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylnaphthalene; beta-Methylnaphthalene",
            "KEGG: C14098",
            "TS_Athaliana: met341_c; met341_v",
            "iRS1563: M_C14098_c",
            "iRS1597: C14098_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.77,
        "deltagerr": 1.39,
        "formula": "C11H10",
        "id": "cpd09801",
        "inchikey": "QIMMUPPBPVKWKM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "2-Methylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Naphthaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Naphthaldehyde; 2-Naphthalenecarboxaldehyde",
            "AlgaGEM: S_2_45_Naphthaldehyde_c",
            "AraGEM: S_2_45_Naphthaldehyde_c",
            "KEGG: C14099",
            "Maize_C4GEM: S_2_45_Naphthaldehyde_c",
            "TS_Athaliana: met342_c; met342_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.99,
        "deltagerr": 1.36,
        "formula": "C11H8O",
        "id": "cpd09802",
        "inchikey": "PJKVFARRVXDXAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2-Naphthaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.12",
        "smiles": "O=Cc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Formylsalicylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Formyl-2-hydroxybenzoic acid; 4-Formylsalicylic acid",
            "KEGG: C14100"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.53,
        "deltagerr": 0.75,
        "formula": "C8H5O4",
        "id": "cpd09803",
        "inchikey": "JQSSYLDZHAPSJO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4-Formylsalicylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.32;1:12:2.51",
        "pkb": "1:8:-6.32;1:10:-7.15",
        "smiles": "O=Cc1ccc(C(=O)[O-])c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Naphthoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Naphthalenecarboxylic acid; 2-Naphthoic acid; 2-naphthoate; beta-Naphthoic acid",
            "AlgaGEM: S_2_45_Naphthoic_32_acid_c",
            "KEGG: C14101",
            "MetaCyc: CPD-15898",
            "TS_Athaliana: met343_c; met343_v",
            "iRS1563: M_C14101_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 37.52,
        "deltagerr": 1.36,
        "formula": "C11H7O2",
        "id": "cpd09804",
        "inchikey": "UOBYKYZJUGYBDK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "2-Naphthoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.99",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene",
            "KEGG: C14102",
            "iRS1563: M_C14102_c; M_C14102_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.78,
        "deltagerr": 2.33,
        "formula": "C11H12O2",
        "id": "cpd09805",
        "inchikey": "ISBMHLUJIIODOL-WDEREUQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.22;1:13:14.73",
        "pkb": "1:12:-3.50;1:13:-3.37",
        "smiles": "Cc1ccc2c(c1)[C@@H](O)[C@@H](O)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-Cresotic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-methylbenzoic acid; 4-Methylsalicylate; 4-methylsalicylate; m-Cresotic acid",
            "AlgaGEM: S_4_45_Methylsalicylate_c",
            "KEGG: C14103",
            "MetaCyc: CPD-10575",
            "iRS1563: M_C14103_c; M_C14103_p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.75,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd09806",
        "inchikey": "NJESAXZANHETJV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "m-Cresotic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.30;1:10:2.99",
        "pkb": "1:8:-6.29",
        "smiles": "Cc1ccc(C(=O)[O-])c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene",
            "KEGG: C14104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.37,
        "deltagerr": 2.32,
        "formula": "C11H12O3",
        "id": "cpd09807",
        "inchikey": "DJXXYNWCWKWVDK-WDEREUQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.18;1:13:13.17;1:14:14.53",
        "pkb": "1:12:-2.81;1:13:-3.53;1:14:-3.37",
        "smiles": "OCc1ccc2c(c1)[C@@H](O)[C@@H](O)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxy-7-hydroxymethylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-7-hydroxymethylnaphthalene",
            "AlgaGEM: S_1_44_2_45_Dihydroxy_45_7_45_hydroxymethylnaphthalene_c",
            "KEGG: C14105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.87,
        "deltagerr": 1.86,
        "formula": "C11H10O3",
        "id": "cpd09808",
        "inchikey": "WJAGQFGIDQJIGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "1,2-Dihydroxy-7-hydroxymethylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.97;1:13:9.02;1:14:12.48",
        "pkb": "1:12:-2.83;1:13:-6.41;1:14:-6.31",
        "smiles": "OCc1ccc2ccc(O)c(O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-7-hydroxymethylchromene-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-7-hydroxymethylchromene-2-carboxylate",
            "AlgaGEM: S_2_45_Hydroxy_45_7_45_hydroxymethylchromene_45_2_45_carboxylate_c",
            "KEGG: C14106"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -71.45,
        "deltagerr": 1.55,
        "formula": "C11H9O5",
        "id": "cpd09809",
        "inchikey": "RAPNWMUVBAAVEA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "2-Hydroxy-7-hydroxymethylchromene-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.95;1:13:10.64;1:15:2.77",
        "pkb": "1:10:-5.07;1:12:-2.83;1:13:-5.38",
        "smiles": "O=C([O-])C1(O)C=Cc2ccc(CO)cc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-4-hydroxymethylbenzalpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-hydroxymethylbenzalpyruvate",
            "KEGG: C14107"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.88,
        "deltagerr": 0.88,
        "formula": "C11H9O5",
        "id": "cpd09810",
        "inchikey": "OQOCDFNWSBHKBA-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "2-Hydroxy-4-hydroxymethylbenzalpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.71;1:11:15.16;1:15:2.68",
        "pkb": "1:9:-6.45;1:11:-2.82",
        "smiles": "O=C([O-])C(=O)/C=C/c1ccc(CO)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymethylsalicylaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-hydroxymethyl-benzaldehyde; 4-Hydroxymethylsalicylaldehyde",
            "KEGG: C14108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.75,
        "deltagerr": 0.74,
        "formula": "C8H8O3",
        "id": "cpd09811",
        "inchikey": "OWAQGWDSFNLJGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-Hydroxymethylsalicylaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.24;1:10:15.06",
        "pkb": "1:8:-6.00;1:10:-2.87;1:11:-7.28",
        "smiles": "O=Cc1ccc(CO)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymethylsalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-hydroxymethylbenzoic acid; 4-Hydroxymethylsalicylate",
            "AlgaGEM: S_4_45_Hydroxymethylsalicylate_c",
            "KEGG: C14109"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.16,
        "deltagerr": 0.7,
        "formula": "C8H7O4",
        "id": "cpd09812",
        "inchikey": "DSQWHAJLUOQMFI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "4-Hydroxymethylsalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.92;1:10:15.20;1:11:2.78",
        "pkb": "1:8:-6.30;1:10:-2.89",
        "smiles": "O=C([O-])c1ccc(CO)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymethylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxybenzyl alcohol; 4-Hydroxymethylcatechol",
            "AlgaGEM: S_4_45_Hydroxymethylcatechol_c",
            "KEGG: C14110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.82,
        "deltagerr": 1.02,
        "formula": "C7H8O3",
        "id": "cpd09813",
        "inchikey": "PCYGLFXKCBFGPC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "4-Hydroxymethylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.67;1:8:9.22;1:10:15.35",
        "pkb": "1:7:-6.29;1:8:-6.30;1:10:-2.81",
        "smiles": "OCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6,7,8-Tetrahydro-2-naphthoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8-Tetrahydro-2-naphthoic acid",
            "KEGG: C14111"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 62.05,
        "deltagerr": 2.28,
        "formula": "C11H11O2",
        "id": "cpd09814",
        "inchikey": "RSWXAGBBPCRION-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "5,6,7,8-Tetrahydro-2-naphthoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.24",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc2c(c1)CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2-Carboxycyclohexyl-acetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2-Carboxycyclohexyl-acetic acid",
            "KEGG: C14112"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 1.68,
        "formula": "C9H12O4",
        "id": "cpd09815",
        "inchikey": "GCGCKIUIBPEAQE-BQBZGAKWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "cis-2-Carboxycyclohexyl-acetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.03;1:12:4.77",
        "pkb": "",
        "smiles": "O=C([O-])C[C@@H]1CCCC[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decahydro-2-naphthoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Decahydro-2-naphthalenecarboxylic acid; Decahydro-2-naphthoic acid",
            "KEGG: C14113"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.8,
        "deltagerr": 2.34,
        "formula": "C11H17O2",
        "id": "cpd09816",
        "inchikey": "MYVFQFVSXKPBEM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Decahydro-2-naphthoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.86",
        "pkb": "",
        "smiles": "O=C([O-])C1CCC2CCCCC2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetralin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-Tetrahydronaphthalene; Tetralin",
            "KEGG: C14114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.65,
        "deltagerr": 2.24,
        "formula": "C10H12",
        "id": "cpd09817",
        "inchikey": "CXWXQJXEFPUFDZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Tetralin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthyl-2-methyl-succinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Naphtylmethylsuccinic acid; Naphthyl-2-methyl-succinic acid",
            "KEGG: C14115",
            "TS_Athaliana: met344_c; met344_v"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 13.04,
        "deltagerr": 1.37,
        "formula": "C15H12O4",
        "id": "cpd09818",
        "inchikey": "PYGFLAQSMTXFMU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Naphthyl-2-methyl-succinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:5.89;1:18:4.42",
        "pkb": "",
        "smiles": "O=C([O-])CC(Cc1ccc2ccccc2c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthyl-2-methyl-succinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Naphthyl-2-methyl-succinyl-CoA",
            "AlgaGEM: S_Naphthyl_45_2_45_methyl_45_succinyl_45_CoA_c",
            "AraGEM: S_Naphthyl_45_2_45_methyl_45_succinyl_45_CoA_c",
            "KEGG: C14116",
            "Maize_C4GEM: S_Naphthyl_45_2_45_methyl_45_succinyl_45_CoA_c",
            "TS_Athaliana: met345_c; met345_v"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -815.55,
        "deltagerr": 4.15,
        "formula": "C36H43N7O19P3S",
        "id": "cpd09819",
        "inchikey": "BLFNYMNSRZKVBB-JIFARLPCSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1003.0,
        "name": "Naphthyl-2-methyl-succinyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.23;1:31:0.92;1:32:5.95;1:46:0.83;1:65:4.23",
        "pkb": "1:38:-1.06;1:40:4.98;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])Cc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthyl-2-methylene-succinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Naphthyl-2-methylene-succinyl-CoA",
            "AlgaGEM: S_Naphthyl_45_2_45_methylene_45_succinyl_45_CoA_c",
            "AraGEM: S_Naphthyl_45_2_45_methylene_45_succinyl_45_CoA_c",
            "KEGG: C14117",
            "Maize_C4GEM: S_Naphthyl_45_2_45_methylene_45_succinyl_45_CoA_c",
            "TS_Athaliana: met346_v"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -800.12,
        "deltagerr": 4.19,
        "formula": "C36H41N7O19P3S",
        "id": "cpd09820",
        "inchikey": "GZNYDKAZGJZRED-UJLOWQRRSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1001.0,
        "name": "Naphthyl-2-methylene-succinyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.22;1:31:0.92;1:32:5.95;1:46:0.83;1:65:4.15",
        "pkb": "1:38:-1.06;1:40:4.96;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(=C/c1ccc2ccccc2c1)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthyl-2-hydroxymethyl-succinyl CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Naphthyl-2-hydroxymethyl-succinyl CoA",
            "AlgaGEM: S_Naphthyl_45_2_45_hydroxymethyl_45_succinyl_32_CoA_c",
            "AraGEM: S_Naphthyl_45_2_45_hydroxymethyl_45_succinyl_32_CoA_c",
            "KEGG: C14118",
            "Maize_C4GEM: S_Naphthyl_45_2_45_hydroxymethyl_45_succinyl_32_CoA_c",
            "TS_Athaliana: met347_v"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -412.63,
        "deltagerr": 2.28,
        "formula": "C36H43N7O20P3S",
        "id": "cpd09821",
        "inchikey": "RMOYWSYICKVNGV-JRBQSZAISA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1019.0,
        "name": "Naphthyl-2-hydroxymethyl-succinyl CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.15;1:41:0.92;1:42:5.95;1:45:0.83;1:49:3.22",
        "pkb": "1:27:-7.46;1:28:-1.06;1:36:4.96",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])C(O)c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthyl-2-oxomethyl-succinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Naphthyl-2-oxomethyl-succinyl-CoA",
            "AlgaGEM: S_Naphthyl_45_2_45_oxomethyl_45_succinyl_45_CoA_c",
            "AraGEM: S_Naphthyl_45_2_45_oxomethyl_45_succinyl_45_CoA_c",
            "KEGG: C14119",
            "Maize_C4GEM: S_Naphthyl_45_2_45_oxomethyl_45_succinyl_45_CoA_c",
            "TS_Athaliana: met348_c; met348_v"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -847.12,
        "deltagerr": 4.17,
        "formula": "C36H41N7O20P3S",
        "id": "cpd09822",
        "inchikey": "GXAPHCAQTPKOBU-GKUVPWJKSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1017.0,
        "name": "Naphthyl-2-oxomethyl-succinyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.20;1:31:0.92;1:32:5.94;1:46:0.83;1:66:4.02",
        "pkb": "1:38:-1.06;1:40:4.94;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])C(=O)c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Naphthoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Naphthoyl-CoA; 2-naphthoayl-coenzyme A; 2-naphthoyl-CoA",
            "AlgaGEM: S_2_45_Naphthoyl_45_CoA_c",
            "AraGEM: S_2_45_Naphthoyl_45_CoA_c",
            "KEGG: C14120",
            "Maize_C4GEM: S_2_45_Naphthoyl_45_CoA_c",
            "MetaCyc: CPD-15896"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -348.65,
        "deltagerr": 2.27,
        "formula": "C32H38N7O17P3S",
        "id": "cpd09823",
        "inchikey": "DPWZDDZXXDPFNM-YGFBVEKBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "2-Naphthoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R207910",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1- yl-1-phenyl-butan-2-ol; 1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol; R207910",
            "KEGG: C14122"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 100.16,
        "deltagerr": 3.84,
        "formula": "C32H32BrN2O2",
        "id": "cpd09824",
        "inchikey": "QUIJNHUBAXPXFS-XLJNKUFUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "R207910",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:13.61",
        "pkb": "1:7:1.57;1:15:8.91;1:32:-3.41",
        "smiles": "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BMS-268770",
        "abstract_compound": null,
        "aliases": [
            "Name: BMS-268770",
            "KEGG: C14123"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -25.23,
        "deltagerr": 2.91,
        "formula": "C23H31N4O4S2",
        "id": "cpd09825",
        "inchikey": "UFOXIKRFTOAYEM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "BMS-268770",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.80;1:31:14.79;1:33:15.46",
        "pkb": "1:5:1.79;1:12:0.49;1:21:-6.82;1:28:8.31;1:31:-2.78;1:33:-2.78",
        "smiles": "CC(C)(C)c1cnc(CSc2cnc(CC(=O)Nc3ccc(C[NH2+]C(CO)CO)cc3)s2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UR-12947",
        "abstract_compound": null,
        "aliases": [
            "Name: UR-12947",
            "KEGG: C14125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H37N5O5S2",
        "id": "cpd09826",
        "inchikey": "MEZPFQCSPHLLNE-NRFANRHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "UR-12947",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.22;1:24:9.95;1:34:3.15",
        "pkb": "1:5:1.20;1:15:10.57;1:23:-3.37",
        "smiles": "CC(C)c1nc(N2CCC(C3CC[NH2+]CC3)CC2)sc1C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ro 61-8048",
        "abstract_compound": null,
        "aliases": [
            "Name: Ro 61-8048",
            "KEGG: C14126"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H14N3O6S2",
        "id": "cpd09827",
        "inchikey": "OVHKVTFKWLLESA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Ro 61-8048",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:6.76",
        "pkb": "1:6:-0.46;1:16:-4.61;1:18:-5.34",
        "smiles": "COc1ccc(S(=O)(=O)[N-]c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MZ-338",
        "abstract_compound": null,
        "aliases": [
            "Name: Acotiamide; MZ-338",
            "KEGG: C14127"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -75.94,
        "deltagerr": 2.78,
        "formula": "C21H31N4O5S",
        "id": "cpd09828",
        "inchikey": "TWHZNAUBXFZMCA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "MZ-338",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.39;1:18:11.35;1:27:8.24",
        "pkb": "1:5:-3.15;1:10:9.62;1:13:-4.34;1:27:-5.94;1:28:-5.41;1:29:-4.85",
        "smiles": "COc1cc(O)c(C(=O)Nc2nc(C(=O)NCC[NH+](C(C)C)C(C)C)cs2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGH 2466",
        "abstract_compound": null,
        "aliases": [
            "Name: CGH 2466",
            "KEGG: C14128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.64,
        "deltagerr": 2.78,
        "formula": "C14H9Cl2N3S",
        "id": "cpd09829",
        "inchikey": "BEPGKLOHQTXUHX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "CGH 2466",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:16.96",
        "pkb": "1:10:-7.43;1:14:3.14;1:18:4.30",
        "smiles": "Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccncc2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SSR 125543",
        "abstract_compound": null,
        "aliases": [
            "Name: SSR 125543",
            "KEGG: C14129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 183.78,
        "deltagerr": 6.44,
        "formula": "C27H28ClFN2OS",
        "id": "cpd09830",
        "inchikey": "IEAKXXNRGSLYTQ-DEOSSOPVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "SSR 125543",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:2.52;1:15:-4.84",
        "smiles": "C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-tert-Butylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(1,1-dimethylethyl)phenol; 2-t-butylphenol; 2-tert-Butylphenol; 2-tert-butyl-1-hydroxybenzene; 2-tert-butylphenol; o-t-butylphenol; phenol, 2-(1,1-dimethylethyl)-; phenol, o-(tert-butyl)-; phenol, o-tert-butyl-",
            "KEGG: C14130",
            "MetaCyc: CPD-14172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.58,
        "deltagerr": 1.25,
        "formula": "C10H14O",
        "id": "cpd09831",
        "inchikey": "WJQOZHYUIDYNHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "2-tert-Butylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.64",
        "pkb": "1:11:-5.04",
        "smiles": "CC(C)(C)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Equol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-equol; 4',7-isoflavandiol; Equol",
            "KEGG: C14131",
            "MetaCyc: CPD-14115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.85,
        "deltagerr": 2.25,
        "formula": "C15H14O3",
        "id": "cpd09832",
        "inchikey": "ADFCQWZHKCXPAJ-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Equol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.63;1:18:10.31",
        "pkb": "1:10:-4.86;1:12:-5.68;1:18:-5.46",
        "smiles": "Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Octylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Octylphenol; 4-n-Octylphenol; p-Octylphenol",
            "KEGG: C14132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 205.95,
        "deltagerr": 0.98,
        "formula": "C14H22O",
        "id": "cpd09833",
        "inchikey": "NTDQQZYCCIDJRK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "4-Octylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.31",
        "pkb": "1:15:-5.44",
        "smiles": "CCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o,p'-DDE",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethylene; 2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene; 2,4'-DDE; o,p'-DDE",
            "KEGG: C14133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.11,
        "deltagerr": 1.22,
        "formula": "C14H8Cl4",
        "id": "cpd09834",
        "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "o,p'-DDE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triphenylethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Triphenylethylene",
            "KEGG: C14134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 276.9,
        "deltagerr": 1.94,
        "formula": "C20H16",
        "id": "cpd09835",
        "inchikey": "MKYQPGPNVYRMHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Triphenylethylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C(=C(c1ccccc1)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Michler's base",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Methylenebis(N,N-dimethylaniline); Michler's base",
            "KEGG: C14135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.88,
        "deltagerr": 3.72,
        "formula": "C17H22N2",
        "id": "cpd09836",
        "inchikey": "JNRLEMMIVRBKJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Michler's base",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:5.44;1:19:4.83",
        "smiles": "CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HPTE",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane; HPTE; p,p'-Hydroxy-DDT",
            "KEGG: C14136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.32,
        "deltagerr": 1.48,
        "formula": "C14H11Cl3O2",
        "id": "cpd09837",
        "inchikey": "IUGDILGOLSSKNE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "HPTE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.63;1:15:10.24",
        "pkb": "1:13:-5.48;1:15:-5.48",
        "smiles": "Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxy-2-phenyl-4-benzopyrone; 6-Hydroxyflavone; 6-hydroxy-2-phenyl-4-benzopyrone; 6-hydroxyflavone; 6-monohydroxyflavone",
            "KEGG: C14137",
            "MetaCyc: CPD-8138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.08,
        "deltagerr": 2.17,
        "formula": "C15H10O3",
        "id": "cpd09838",
        "inchikey": "GPZYYYGYCRFPBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "6-Hydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:9.14",
        "pkb": "1:16:-5.94;1:17:-7.97;1:18:-5.35",
        "smiles": "O=c1cc(-c2ccccc2)oc2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-sec-Butylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(1-Methylpropyl)phenol; 2-(1-methylpropyl)phenol; 2-(2-butyl)phenol; 2-(butan-2-yl)phenol; 2-sec-Butylphenol; 2-sec-butylphenol; o-sec-butylphenol",
            "KEGG: C14138",
            "MetaCyc: CPD-14171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.84,
        "deltagerr": 0.77,
        "formula": "C10H14O",
        "id": "cpd09839",
        "inchikey": "NGFPWHGISWUQOI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "2-sec-Butylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.49",
        "pkb": "1:7:-5.23",
        "smiles": "CCC(C)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-sec-Butylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-4-sec-butylbenzene; 4-(1-Methylpropyl)phenol; 4-sec-Butylphenol",
            "KEGG: C14139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.84,
        "deltagerr": 0.77,
        "formula": "C10H14O",
        "id": "cpd09840",
        "inchikey": "ZUTYZAFDFLLILI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "4-sec-Butylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.27",
        "pkb": "1:11:-5.44",
        "smiles": "CCC(C)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Phenylbutane",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-Methylpropyl)benzene; 2-Phenylbutane; sec-Butylbenzene",
            "KEGG: C14142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 171.09,
        "deltagerr": 0.73,
        "formula": "C10H14",
        "id": "cpd09841",
        "inchikey": "ZJMWRROPUADPEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "2-Phenylbutane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCC(C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C6:0-CARBOXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Carboxypentanoyl-CoA; Adipyl-CoA",
            "KEGG: C14143",
            "iAbaylyiv4: C6:0-CARBOXYCOA",
            "iRS1563: M_C14143_c",
            "iRS1597: C14143_c"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -468.4,
        "deltagerr": 1.92,
        "formula": "C27H39N7O19P3S",
        "id": "cpd09842",
        "inchikey": "SPNAEHGLBRRCGL-BIEWRJSYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.0,
        "name": "Adipyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.23;1:31:0.92;1:32:5.95;1:46:0.83;1:55:4.21",
        "pkb": "1:38:-1.06;1:40:4.97;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRANS-23-DEHYDROADIPYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dehydroadipyl-CoA; 2,3-dehydroadipyl-CoA; 5-Carboxy-2-pentenoyl-CoA; cis-2,3-dehydroadipyl-CoA",
            "AraCyc: CPD0-2365",
            "CornCyc: CPD0-2365",
            "EcoCyc: CPD0-2365",
            "KEGG: C14144",
            "MetaCyc: CPD0-2365"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -469.39,
        "deltagerr": 2.04,
        "formula": "C27H37N7O19P3S",
        "id": "cpd09843",
        "inchikey": "ZFXICKRXPZTFPB-FZHFFJAKSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 889.0,
        "name": "5-Carboxy-2-pentenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.22;1:31:0.92;1:32:5.95;1:46:0.83;1:55:4.16",
        "pkb": "1:38:-1.06;1:40:4.96;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hadpcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Hydroxyadipyl-CoA; (3S)-hydroxyadipyl-CoA; 3-hydroxyadipyl-CoA",
            "AraCyc: 3-HYDROXYADIPYL-COA",
            "BiGG: 3hadpcoa",
            "CornCyc: 3-HYDROXYADIPYL-COA",
            "KEGG: C14145",
            "MetaCyc: 3-HYDROXYADIPYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -506.75,
        "deltagerr": 1.88,
        "formula": "C27H39N7O20P3S",
        "id": "cpd09844",
        "inchikey": "OTEACGAEDCIMBS-NOTSHUFBSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 907.0,
        "name": "(3S)-3-Hydroxyadipyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.21;1:31:0.92;1:32:5.94;1:46:0.83;1:55:4.10",
        "pkb": "1:38:-1.06;1:40:4.95;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Zeacarotene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Zeacarotene; alpha-zeacarotene",
            "AraCyc: CPD-7422",
            "ChlamyCyc: CPD-7422",
            "CornCyc: CPD-7422",
            "KEGG: C14146",
            "MetaCyc: CPD-7422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 251.85,
        "deltagerr": 5.33,
        "formula": "C40H58",
        "id": "cpd09845",
        "inchikey": "IGABZIVJSNQMPZ-DWQNOKSTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "alpha-Zeacarotene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyromazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Cyclopropylamino-4,6-diamino-s-triazine; Cyclopropylmelamine; Cyromazine; N-cyclopropylmelamine; azimethiphos; cypromazine; cyromazine; larvadex; vetrazin; vetrazine",
            "KEGG: C14147",
            "MetaCyc: CPD-7403"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 86.04,
        "deltagerr": 2.67,
        "formula": "C6H11N6",
        "id": "cpd09846",
        "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Cyromazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.66;1:8:18.06;1:9:14.86",
        "pkb": "1:1:2.65;1:3:-3.63;1:5:9.36;1:7:-7.65;1:8:-7.65;1:9:-8.48",
        "smiles": "Nc1nc(N)[nH+]c(NC2CC2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Cyclopropylammeline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-amino-6-(cyclopropylamino)-1,3,5-triazine; 2-hydroxy-4-amino-6-(cyclopropylamino)-1,3,5-triazine; N-Cyclopropylammeline; N-cyclopropylammeline",
            "KEGG: C14148",
            "MetaCyc: CPD-7404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.3,
        "deltagerr": 2.71,
        "formula": "C6H9N5O",
        "id": "cpd09847",
        "inchikey": "YWSPFJMRXWALBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "N-Cyclopropylammeline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.56;1:8:17.47;1:9:14.11",
        "pkb": "1:1:4.13;1:3:-8.94;1:5:-2.59;1:7:-6.95;1:8:-8.43;1:9:-9.26",
        "smiles": "Nc1nc(O)nc(NC2CC2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Cyclopropylammelide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-6-(cyclopropylamino)-1,3,5-triazine; 2,4-dihydroxy-6-(cyclopropylamino)-1,3,5-triazine; 6-(cyclopropylamino)-1,3,5-triazine-2,4-diol; N-Cyclopropylammelide; N-cyclopropylammelide",
            "KEGG: C14149",
            "MetaCyc: CPD-7405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.24,
        "deltagerr": 2.7,
        "formula": "C6H8N4O2",
        "id": "cpd09848",
        "inchikey": "BLNVGTGPKHCQME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "N-Cyclopropylammelide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.63;1:8:14.94;1:9:16.39",
        "pkb": "1:3:-6.74;1:5:-0.26;1:7:-6.64;1:8:-6.64",
        "smiles": "Oc1nc(O)nc(NC2CC2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopropylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopropylamine; aminocyclopropane; cyclopropanamine; cyclopropylamine",
            "KEGG: C14150",
            "MetaCyc: CPD-7406"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 69.06,
        "deltagerr": 1.64,
        "formula": "C3H8N",
        "id": "cpd09849",
        "inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Cyclopropylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:10.06",
        "smiles": "[NH3+]C1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-Tocopherol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methyltocol; delta-Tocopherol; delta-tocopherol",
            "AraCyc: DELTA-TOCOPHEROL",
            "BiGG: dtocophe",
            "BrachyCyc: DELTA-TOCOPHEROL",
            "KEGG: C14151",
            "MetaCyc: DELTA-TOCOPHEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 415.47,
        "deltagerr": 2.64,
        "formula": "C27H46O2",
        "id": "cpd09850",
        "inchikey": "GZIFEOYASATJEH-VHFRWLAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "delta-Tocopherol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.14",
        "pkb": "1:3:-4.85;1:14:-5.89",
        "smiles": "Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Tocopherol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,8-dimethyltocol; beta-Tocopherol; beta-tocopherol",
            "AraCyc: BETA-TOCOPHEROL",
            "BiGG: bvite",
            "BrachyCyc: BETA-TOCOPHEROL",
            "KEGG: C14152",
            "MetaCyc: BETA-TOCOPHEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 435.13,
        "deltagerr": 2.8,
        "formula": "C28H48O2",
        "id": "cpd09851",
        "inchikey": "WGVKWNUPNGFDFJ-DQCZWYHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "beta-Tocopherol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.47",
        "pkb": "1:3:-4.85;1:14:-5.88",
        "smiles": "Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Tocotrienol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Tocotrienol; alpha-tocotrienol",
            "BiGG: avite2",
            "KEGG: C14153",
            "MetaCyc: CPD-15836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 448.82,
        "deltagerr": 3.31,
        "formula": "C29H44O2",
        "id": "cpd09852",
        "inchikey": "RZFHLOLGZPDCHJ-XZXLULOTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "alpha-Tocotrienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.80",
        "pkb": "1:3:-4.85;1:16:-5.87",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Tocotrienol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Tocotrienol; beta-tocotrienol",
            "KEGG: C14154",
            "MetaCyc: CPD-15837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 429.16,
        "deltagerr": 3.11,
        "formula": "C28H42O2",
        "id": "cpd09853",
        "inchikey": "FGYKUFVNYVMTAM-WAZJVIJMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "beta-Tocotrienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.47",
        "pkb": "1:3:-4.85;1:14:-5.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Tocotrienol",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Tocotrienol; gamma-tocotrienol",
            "KEGG: C14155",
            "MetaCyc: CPD-15838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 429.16,
        "deltagerr": 3.11,
        "formula": "C28H42O2",
        "id": "cpd09854",
        "inchikey": "OTXNTMVVOOBZCV-WAZJVIJMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "gamma-Tocotrienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.47",
        "pkb": "1:3:-4.85;1:14:-5.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-Tocotrienol",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-Tocotrienol; delta-tocotrienol",
            "KEGG: C14156",
            "MetaCyc: CPD-15839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 409.51,
        "deltagerr": 2.94,
        "formula": "C27H40O2",
        "id": "cpd09855",
        "inchikey": "ODADKLYLWWCHNB-LDYBVBFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "delta-Tocotrienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.14",
        "pkb": "1:3:-4.85;1:14:-5.89",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stylisterol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Stylisterol A",
            "KEGG: C14157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.09,
        "deltagerr": 9.51,
        "formula": "C28H46O3",
        "id": "cpd09856",
        "inchikey": "BGFRISIFIPOKIE-NSBKTGGPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Stylisterol A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:13.16;1:30:14.58",
        "pkb": "1:25:-1.40;1:29:-3.52;1:30:-3.41",
        "smiles": "CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stylisterol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Stylisterol B",
            "KEGG: C14158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.32,
        "deltagerr": 9.51,
        "formula": "C28H46O4",
        "id": "cpd09857",
        "inchikey": "SYIBODKBOJFRIS-AZEALQJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Stylisterol B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:13.15;1:30:14.46;1:32:15.18",
        "pkb": "1:25:-1.40;1:29:-3.52;1:30:-3.41;1:32:-2.78",
        "smiles": "CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@H](O)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stylisterol C",
        "abstract_compound": null,
        "aliases": [
            "Name: Stylisterol C",
            "KEGG: C14159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.94,
        "deltagerr": 6.86,
        "formula": "C28H46O3",
        "id": "cpd09858",
        "inchikey": "DMGVMSPIKNEWJI-DFSZRRHNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Stylisterol C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:15.19;1:29:14.60;1:31:13.39",
        "pkb": "1:25:-2.85;1:29:-3.29;1:31:-3.42",
        "smiles": "CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hatomasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Hatomasterol",
            "KEGG: C14160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H46O3",
        "id": "cpd09859",
        "inchikey": "CREDXYMKNYHUGY-DEEMEZQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Hatomasterol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.43;1:28:14.79;1:30:13.51",
        "pkb": "1:24:-2.70;1:28:-3.27;1:30:-3.35",
        "smiles": "CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@]45C[C@@H](O)CC[C@]4(C5)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A37",
        "abstract_compound": null,
        "aliases": [
            "Name: GA37; GA37 (closed lactone form); Gibberellin A37; gibberellin A37; gibberellin A37 (closed lactone form)",
            "AraCyc: CPD-6974",
            "DF_Athaliana: CPD-6974",
            "KEGG: C14161",
            "MetaCyc: CPD-6974"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25O5",
        "id": "cpd09860",
        "inchikey": "QYXZQZMPZUEEML-SHJCSGKRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd24673",
        "mass": 345.0,
        "name": "Gibberellin A37",
        "notes": [
            "GC"
        ],
        "pka": "1:16:4.34;1:25:14.45",
        "pkb": "1:23:-7.14;1:25:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gibberellin A15",
        "abstract_compound": null,
        "aliases": [
            "Name: GA15; GA15 (closed lactone form); Gibberellin A15; gibberellin A15; gibberellin A15 (closed lactone form)",
            "AraCyc: CPD-6971",
            "DF_Athaliana: CPD-6971",
            "KEGG: C14162",
            "MetaCyc: CPD-6971"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25O4",
        "id": "cpd09861",
        "inchikey": "MXCOJKLBLFWFNI-IATJTFMBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd24672",
        "mass": 329.0,
        "name": "Gibberellin A15",
        "notes": [
            "GC"
        ],
        "pka": "1:16:4.44",
        "pkb": "1:23:-7.11",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenyl salicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenyl salicylate",
            "KEGG: C14163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.23,
        "deltagerr": 1.22,
        "formula": "C13H10O3",
        "id": "cpd09862",
        "inchikey": "ZQBAKBUEJOMQEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Phenyl salicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.67",
        "pkb": "1:8:-7.11;1:10:-4.29",
        "smiles": "O=C(Oc1ccccc1)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetrizoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetrizoic acid",
            "KEGG: C14164"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.89,
        "deltagerr": 3.19,
        "formula": "C9H5I3NO3",
        "id": "cpd09863",
        "inchikey": "GNOGSFBXBWBTIG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "Acetrizoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.28;1:13:2.33",
        "pkb": "1:16:-4.53",
        "smiles": "CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metrizoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Metrizoic acid",
            "KEGG: C14165"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 29.23,
        "deltagerr": 3.66,
        "formula": "C12H10I3N2O4",
        "id": "cpd09864",
        "inchikey": "GGGDNPWHMNJRFN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "Metrizoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.14;1:17:2.16",
        "pkb": "1:14:-3.90;1:20:-4.67",
        "smiles": "CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Eucaine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Eucaine",
            "KEGG: C14166"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 175.89,
        "deltagerr": 2.93,
        "formula": "C19H28NO4",
        "id": "cpd09865",
        "inchikey": "MJMZACWQGQGLBI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "alpha-Eucaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.91;1:13:8.78;1:22:-7.68",
        "smiles": "COC(=O)C1(OC(=O)c2ccccc2)CC(C)(C)[NH+](C)C(C)(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Eucaine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Eucaine",
            "KEGG: C14167"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 183.29,
        "deltagerr": 2.43,
        "formula": "C15H22NO2",
        "id": "cpd09866",
        "inchikey": "ZYHGIAPHLSTGMX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "beta-Eucaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.00;1:13:10.29",
        "smiles": "CC1CC(OC(=O)c2ccccc2)CC(C)(C)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(Dimethylamino)propyl benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Dimethylamino)propyl benzoate",
            "KEGG: C14168"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -32.19,
        "deltagerr": 1.52,
        "formula": "C12H18NO2",
        "id": "cpd09867",
        "inchikey": "HYFRSDYVPRIFOE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "3-(Dimethylamino)propyl benzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-6.94;1:13:9.46",
        "smiles": "C[NH+](C)CCCOC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stovaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Amylocaine; Stovaine",
            "KEGG: C14169"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -33.99,
        "deltagerr": 1.59,
        "formula": "C14H22NO2",
        "id": "cpd09868",
        "inchikey": "FDMBBCOBEAVDAO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Stovaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:8.91;1:13:-7.41",
        "smiles": "CCC(C)(C[NH+](C)C)OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Aminosalicylic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Aminosalicylic acid methyl ester",
            "KEGG: C14170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.36,
        "deltagerr": 1.12,
        "formula": "C8H9NO3",
        "id": "cpd09869",
        "inchikey": "QQOXBFUTRLDXDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "p-Aminosalicylic acid methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.93",
        "pkb": "1:7:2.41;1:8:-4.31;1:11:-8.22",
        "smiles": "COC(=O)c1ccc(N)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orthoform",
        "abstract_compound": null,
        "aliases": [
            "Name: Orthocaine; Orthoform",
            "KEGG: C14171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.36,
        "deltagerr": 1.12,
        "formula": "C8H9NO3",
        "id": "cpd09870",
        "inchikey": "VNQABZCSYCTZMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Orthoform",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.30",
        "pkb": "1:9:-7.55;1:11:-6.13;1:12:2.94",
        "smiles": "COC(=O)c1ccc(O)c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexylcaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexylcaine",
            "KEGG: C14172"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 208.53,
        "deltagerr": 2.18,
        "formula": "C16H24NO2",
        "id": "cpd09871",
        "inchikey": "DKLKMKYDWHYZTD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Hexylcaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.38;1:13:9.87",
        "smiles": "CC(C[NH2+]C1CCCCC1)OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metycaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Metycaine; Piperocaine",
            "KEGG: C14173"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 204.49,
        "deltagerr": 2.31,
        "formula": "C16H24NO2",
        "id": "cpd09872",
        "inchikey": "YQKAVWCGQQXBGW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Metycaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.94;1:13:9.64",
        "smiles": "CC1CCCC[NH+]1CCCOC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allocain-S",
        "abstract_compound": null,
        "aliases": [
            "Name: Allocain-S",
            "KEGG: C14174"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 4.3,
        "deltagerr": 2.06,
        "formula": "C20H26NO2",
        "id": "cpd09873",
        "inchikey": "YOGZOJPVXCHKKZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Allocain-S",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-7.44;1:18:8.87",
        "smiles": "CC[NH+](CC)C(C)C(OC(=O)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethyl 1,2-benzenedicarboxylate; Diethyl phthalate",
            "KEGG: C14175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.04,
        "deltagerr": 1.12,
        "formula": "C12H14O4",
        "id": "cpd09874",
        "inchikey": "FLKPEMZONWLCSK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Diethyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-6.66;1:16:-7.31",
        "smiles": "CCOC(=O)c1ccccc1C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlordane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane; 1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene; Chlordane; chlordane; chlorindan",
            "KEGG: C14176",
            "MetaCyc: CPD-20498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.97,
        "deltagerr": 9.77,
        "formula": "C10H6Cl8",
        "id": "cpd09875",
        "inchikey": "BIWJNBZANLAXMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Chlordane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lombricine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lombricine; L-lombricine; Lombricine",
            "KEGG: C14177",
            "MetaCyc: CPD-19126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -307.77,
        "deltagerr": 1.62,
        "formula": "C6H15N4O6P",
        "id": "cpd09876",
        "inchikey": "GSDBGCKBBJVPNC-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Lombricine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:1.58;1:15:2.30",
        "pkb": "1:4:-0.97;1:7:11.77;1:16:9.34",
        "smiles": "NC(=[NH2+])NCCOP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Phospholombricine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-[hydroxy-[2-(N-phosphonocarbamimidoyl)aminoethoxy] phosphinoyl]oxy-propanoic acid; D-2-amino-3-[hydroxy-[2-(N-phosphonocarbamimidoyl)aminoethoxy] phosphinoyl]oxy-propanoate; N-Phospho-L-lombricine; N-Phospholombricine; N-phospholombricine; Nomega-phospho-D-lombricine",
            "KEGG: C14178",
            "MetaCyc: N-PHOSPHOLOMBRICINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -504.31,
        "deltagerr": 1.87,
        "formula": "C6H14N4O9P2",
        "id": "cpd09877",
        "inchikey": "QOYUHKALUMVCHB-SCSAIBSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "N-Phospholombricine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:17.02;1:9:1.58;1:15:2.28;1:19:-1.01;1:21:3.75",
        "pkb": "1:7:12.82;1:16:9.34;1:19:-8.31",
        "smiles": "[NH2+]=C(NCCOP(=O)([O-])OC[C@@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sula",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfoacetate; Sulfoacetic acid; sulfoacetate",
            "BiGG: sulfac",
            "EcoCyc: CPD-10246",
            "KEGG: C14179",
            "MetaCyc: CPD-10246",
            "iAF1260: sulfac"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -205.23,
        "deltagerr": 0.75,
        "formula": "C2H2O5S",
        "id": "cpd09878",
        "inchikey": "AGGIJOLULBJGTQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Sulfoacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-1.77;1:7:2.93",
        "pkb": "",
        "smiles": "O=C([O-])CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hmglut-S",
        "abstract_compound": null,
        "aliases": [
            "Name: (hydroxymethyl)glutathione; GS-CH2-OH; HM-GSH; HMGSH; S-(Hydroxymethyl)glutathione; S-(hydroxymethyl)glutathione; S-hydroxymethylglutathione; glycine, N-(N-L-gamma-S-(hydroxymethyl)-L-cysteinyl)-; hydroxymethylglutathione",
            "AraCyc: S-HYDROXYMETHYLGLUTATHIONE",
            "BiGG: hmgth",
            "BrachyCyc: S-HYDROXYMETHYLGLUTATHIONE",
            "KEGG: C14180",
            "MetaCyc: S-HYDROXYMETHYLGLUTATHIONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.38,
        "deltagerr": 1.24,
        "formula": "C11H18N3O7S",
        "id": "cpd09879",
        "inchikey": "PIUSLWSYOYFRFR-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "S-(Hydroxymethyl)glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.27;1:5:14.25;1:14:3.67;1:19:1.79;1:22:14.87",
        "pkb": "1:11:-1.83;1:18:9.31;1:22:-2.95",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Benzothiazolesulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Benzothiazolesulfonamide",
            "KEGG: C14181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O2S2",
        "id": "cpd09880",
        "inchikey": "SDYMYAFSQACTQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "2-Benzothiazolesulfonamide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:7.47",
        "pkb": "1:9:-2.17",
        "smiles": "NS(=O)(=O)c1nc2ccccc2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-Benzenedisulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Benzenedisulfonamide; m-Benzenedisulfonamide",
            "KEGG: C14182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O4S2",
        "id": "cpd09881",
        "inchikey": "HUYYFHGIHVULSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "m-Benzenedisulfonamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:9.44;1:12:10.23",
        "pkb": "",
        "smiles": "NS(=O)(=O)c1cccc(S(N)(=O)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ML-236A",
        "abstract_compound": null,
        "aliases": [
            "Name: Compactin diol lactone; ML-236A",
            "KEGG: C14183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.63,
        "deltagerr": 2.28,
        "formula": "C18H26O4",
        "id": "cpd09882",
        "inchikey": "WWSNTLOVYSRDEL-DZSDEGEFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "ML-236A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.46;1:22:14.91",
        "pkb": "1:20:-0.85;1:21:-7.07;1:22:-2.84",
        "smiles": "C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mirex",
        "abstract_compound": null,
        "aliases": [
            "Name: Mirex",
            "KEGG: C14184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10Cl12",
        "id": "cpd09883",
        "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "Mirex",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptachlor; Heptachlorane",
            "KEGG: C14185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.79,
        "deltagerr": 9.65,
        "formula": "C10H5Cl7",
        "id": "cpd09884",
        "inchikey": "FRCCEHPWNOQAEU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Heptachlor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prometon",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine; Prometon",
            "KEGG: C14186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.37,
        "deltagerr": 2.42,
        "formula": "C10H19N5O",
        "id": "cpd09885",
        "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Prometon",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.27;1:15:15.48",
        "pkb": "1:11:-0.66;1:12:5.97;1:13:-6.94;1:14:-8.97;1:15:-8.97",
        "smiles": "COc1nc(NC(C)C)nc(NC(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o,p'-DDT",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane; 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane; o,p'-DDT",
            "KEGG: C14187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.32,
        "deltagerr": 1.11,
        "formula": "C14H9Cl5",
        "id": "cpd09886",
        "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "o,p'-DDT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-tert-Butylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-tert-Butylphenol",
            "KEGG: C14188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.58,
        "deltagerr": 1.25,
        "formula": "C10H14O",
        "id": "cpd09887",
        "inchikey": "CYEKUDPFXBLGHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "3-tert-Butylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.06",
        "pkb": "1:11:-5.48",
        "smiles": "CC(C)(C)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Trichloro-4'-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Trichloro-4'-biphenylol; 4-Hydroxy-2',4',6'-trichlorobiphenyl",
            "KEGG: C14189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.0,
        "deltagerr": 0.78,
        "formula": "C12H7Cl3O",
        "id": "cpd09888",
        "inchikey": "LTQJFLVGNGVJCX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2,4,6-Trichloro-4'-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.62",
        "pkb": "1:13:-5.50",
        "smiles": "Oc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,5-Tetrachloro-4'-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,5-Tetrachloro-4'-biphenylol; 4-Hydroxy-2',3',4'-5'-tetrachlorobiphenyl",
            "KEGG: C14190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.76,
        "deltagerr": 0.79,
        "formula": "C12H6Cl4O",
        "id": "cpd09889",
        "inchikey": "RESKVBRHSNTJNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2,3,4,5-Tetrachloro-4'-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.72",
        "pkb": "1:13:-5.49",
        "smiles": "Oc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-4,4'-biphenyldiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-(1,1'-biphenyl)-4,4'-diol; 2-Chloro-4,4'-biphenyldiol",
            "KEGG: C14191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.23,
        "deltagerr": 1.19,
        "formula": "C12H9ClO2",
        "id": "cpd09890",
        "inchikey": "SDDOUBZCBHJDLO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "2-Chloro-4,4'-biphenyldiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.93;1:14:8.83",
        "pkb": "1:13:-5.49;1:14:-6.29",
        "smiles": "Oc1ccc(-c2ccc(O)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dichloro-4'-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',6'-Dichloro-(1,1'-biphenyl)-4-ol; 2,6-Dichloro-4'-biphenylol",
            "KEGG: C14192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.25,
        "deltagerr": 0.85,
        "formula": "C12H8Cl2O",
        "id": "cpd09891",
        "inchikey": "WJZSSXLAIVPJLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2,6-Dichloro-4'-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.62",
        "pkb": "1:13:-5.50",
        "smiles": "Oc1ccc(-c2c(Cl)cccc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dichloro-4'-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',5'-Dichloro-(1,1'-biphenyl)-4-ol; 2,5-Dichloro-4'-biphenylol",
            "KEGG: C14193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.25,
        "deltagerr": 0.85,
        "formula": "C12H8Cl2O",
        "id": "cpd09892",
        "inchikey": "BTORSXCJJIWNIS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2,5-Dichloro-4'-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.73",
        "pkb": "1:13:-5.49",
        "smiles": "Oc1ccc(-c2cc(Cl)ccc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol",
            "KEGG: C14194"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -28.86,
        "deltagerr": 4.63,
        "formula": "C12H4Cl4O2",
        "id": "cpd09893",
        "inchikey": "YCYDXOVJXVALHY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.11;1:14:6.79",
        "pkb": "1:13:-7.50;1:14:-7.50",
        "smiles": "[O-]c1c(Cl)cc(-c2cc(Cl)c([O-])c(Cl)c2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-4'-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-4'-biphenylol; 4-Chloro-4'-hydroxybiphenyl",
            "KEGG: C14195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.49,
        "deltagerr": 0.97,
        "formula": "C12H9ClO",
        "id": "cpd09894",
        "inchikey": "ICVFJPSNAUMFCW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "4-Chloro-4'-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.89",
        "pkb": "1:13:-5.48",
        "smiles": "Oc1ccc(-c2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5,6-Tetrachloro-4,4'-biphenyldiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-Tetrachloro-4,4'-biphenyldiol",
            "KEGG: C14196"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.44,
        "deltagerr": 2.65,
        "formula": "C12H5Cl4O2",
        "id": "cpd09895",
        "inchikey": "ZTJLKJPIKUPJIB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "2,3,5,6-Tetrachloro-4,4'-biphenyldiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.70;1:14:5.53",
        "pkb": "1:13:-5.50;1:14:-8.15",
        "smiles": "[O-]c1c(Cl)c(Cl)c(-c2ccc(O)cc2)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3',6,6'-Hexachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3',6,6'-Hexachloro-4-biphenylol; 4-Hydroxy-PCB 136",
            "KEGG: C14197"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.23,
        "deltagerr": 2.41,
        "formula": "C12H3Cl6O",
        "id": "cpd09896",
        "inchikey": "RKIONRVDQIIZMY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "2,2',3,3',6,6'-Hexachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.52",
        "pkb": "1:13:-7.41",
        "smiles": "[O-]c1cc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'3,4',6,6'-Hexachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'3,4',6,6'-Hexachloro-4-biphenylol",
            "KEGG: C14198"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.23,
        "deltagerr": 2.41,
        "formula": "C12H3Cl6O",
        "id": "cpd09897",
        "inchikey": "CTRVPKRXJXIHDV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "2,2'3,4',6,6'-Hexachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.54",
        "pkb": "1:13:-7.41",
        "smiles": "[O-]c1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',5,5'-TCB",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',5,5'-TCB; 2,2',5,5'-Tetrachlorobiphenyl; PCB 52",
            "KEGG: C14199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd09898",
        "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,2',5,5'-TCB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cl)c(-c2cc(Cl)ccc2Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butylphen",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-tert-Butylphenol; Butylphen",
            "KEGG: C14200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.58,
        "deltagerr": 1.25,
        "formula": "C10H14O",
        "id": "cpd09899",
        "inchikey": "QHPQWRBYOIRBIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Butylphen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.24",
        "pkb": "1:11:-5.45",
        "smiles": "CC(C)(C)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4',5,5'-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4',5,5'-Hexachlorobiphenyl; PCB 153",
            "KEGG: C14201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd09900",
        "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2,2',4,4',5,5'-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4',6,6'-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4',6,6'-Hexachlorobiphenyl; PCB 155",
            "KEGG: C14202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd09901",
        "inchikey": "ICOAEPDGFWLUTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2,2',4,4',6,6'-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3',5,5'-Hexachloro-6-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3',5,5'-Hexachloro-6-biphenylol",
            "KEGG: C14203"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.23,
        "deltagerr": 2.41,
        "formula": "C12H3Cl6O",
        "id": "cpd09902",
        "inchikey": "DAGZTNVPVSJCJP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "2,2',3,3',5,5'-Hexachloro-6-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:6.52",
        "pkb": "1:19:-7.47",
        "smiles": "[O-]c1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyflutamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxyflutamide",
            "KEGG: C14204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11F3N2O4",
        "id": "cpd09903",
        "inchikey": "YPQLFJODEKMJEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Hydroxyflutamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:11.79;1:20:13.99",
        "pkb": "1:13:-7.66;1:20:-3.58",
        "smiles": "CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-t-Octylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1,1,3,3-Tetramethylbutyl)phenol; 4-t-Octylphenol; 4-tert-Octylphenol",
            "KEGG: C14205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 208.48,
        "deltagerr": 2.21,
        "formula": "C14H22O",
        "id": "cpd09904",
        "inchikey": "ISAVYTVYFVQUDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "4-t-Octylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.23",
        "pkb": "1:15:-5.45",
        "smiles": "CC(C)(C)CC(C)(C)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "M1",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid; M1",
            "KEGG: C14206"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.18,
        "deltagerr": 1.62,
        "formula": "C12H10Cl2NO4",
        "id": "cpd09905",
        "inchikey": "KTXGWKXVQGCPAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "M1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.74;1:18:3.19",
        "pkb": "1:7:-1.36",
        "smiles": "C=CC(C)(OC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "M2",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Dichloro-2-hydroxy-2-methylbut-3-enanilide; M2; N-(3,5-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide",
            "KEGG: C14207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.13,
        "deltagerr": 0.79,
        "formula": "C11H11Cl2NO2",
        "id": "cpd09906",
        "inchikey": "FBYYIBNYONAZCU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "M2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.04;1:15:13.49",
        "pkb": "1:12:-8.07;1:15:-3.85",
        "smiles": "C=CC(C)(O)C(=O)Nc1cc(Cl)cc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Promegestone",
        "abstract_compound": null,
        "aliases": [
            "Name: Promegestone",
            "KEGG: C14208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.28,
        "deltagerr": 4.84,
        "formula": "C22H30O2",
        "id": "cpd09907",
        "inchikey": "QFFCYTLOTYIJMR-XMGTWHOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Promegestone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.49",
        "pkb": "1:16:-4.72;1:22:-7.48",
        "smiles": "CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-OH-Estradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyestradiol-17beta; 4-OH-Estradiol",
            "BiGG: hestratriol",
            "KEGG: C14209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.02,
        "deltagerr": 4.36,
        "formula": "C18H24O3",
        "id": "cpd09908",
        "inchikey": "QOZFCKXEVSGWGS-ZHIYBZGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "4-OH-Estradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38;1:20:13.07;1:21:9.69",
        "pkb": "1:14:-0.88;1:20:-6.26;1:21:-6.28",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Androstenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Androstenediol; Androst-4-ene-3beta,17beta-diol",
            "KEGG: C14210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.0,
        "deltagerr": 6.88,
        "formula": "C19H30O2",
        "id": "cpd09909",
        "inchikey": "BTTWKVFKBPAFDK-LOVVWNRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "4-Androstenediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38;1:20:17.50",
        "pkb": "1:14:-0.82;1:20:-1.76",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butylbenzyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Butyl phenylmethyl 1,2-benzenedicarboxylate; Butylbenzyl phthalate",
            "KEGG: C14211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.25,
        "deltagerr": 1.54,
        "formula": "C19H20O4",
        "id": "cpd09910",
        "inchikey": "IRIAEXORFWYRCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Butylbenzyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-7.31;1:17:-6.66",
        "smiles": "CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nafoxidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nafoxidine",
            "KEGG: C14212"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 351.82,
        "deltagerr": 3.26,
        "formula": "C29H32NO2",
        "id": "cpd09911",
        "inchikey": "JEYWNNAZDLFBFF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "Nafoxidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:-7.30;1:26:8.95;1:31:-4.83",
        "smiles": "COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCC[NH+]2CCCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aurin",
            "KEGG: C14213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.99,
        "deltagerr": 2.75,
        "formula": "C19H14O3",
        "id": "cpd09912",
        "inchikey": "FYEHYMARPSSOBO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Aurin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:8.64;1:21:9.24",
        "pkb": "1:20:-6.37;1:21:-6.37;1:22:-5.05",
        "smiles": "O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibutyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di-n-butyl phthalate; Dibutyl 1,2-benzenedicarboxylate; Dibutyl phthalate",
            "KEGG: C14214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.67,
        "deltagerr": 1.21,
        "formula": "C16H22O4",
        "id": "cpd09913",
        "inchikey": "DOIRQSBPFJWKBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Dibutyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-6.66;1:16:-7.31",
        "smiles": "CCCCOC(=O)c1ccccc1C(=O)OCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dihydroxybenzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxybenzophenone",
            "KEGG: C14215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.9,
        "deltagerr": 1.34,
        "formula": "C13H10O3",
        "id": "cpd09914",
        "inchikey": "ZXDDPOHVAMWLBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "2,4-Dihydroxybenzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.72;1:16:7.09",
        "pkb": "1:14:-6.63;1:15:-7.59;1:16:-6.92",
        "smiles": "O=C(c1ccccc1)c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol S",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-Sulfonylbis(4-hydroxybenzene); 4,4'-Sulfonyldiphenol; Bisphenol S",
            "KEGG: C14216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10O4S",
        "id": "cpd09915",
        "inchikey": "VPWNQTHUCYMVMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Bisphenol S",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.42;1:17:8.03",
        "pkb": "1:16:-6.58;1:17:-6.58",
        "smiles": "O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Dimethylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Dimethylnaphthalene",
            "KEGG: C14217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.43,
        "deltagerr": 1.51,
        "formula": "C12H12",
        "id": "cpd09916",
        "inchikey": "CBMXCNPQDUJNHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "1,6-Dimethylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2c(C)cccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-Octanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Octanediol; Octane-1,8-diol",
            "KEGG: C14218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.32,
        "deltagerr": 0.61,
        "formula": "C8H18O2",
        "id": "cpd09917",
        "inchikey": "OEIJHBUUFURJLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "1,8-Octanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.84;1:10:16.84",
        "pkb": "1:9:-1.69;1:10:-2.29",
        "smiles": "OCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-1-hydroxybenzene; 2-Chlorophenol; 2-chlorophenol",
            "KEGG: C14219",
            "MetaCyc: CPD-10866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.83,
        "deltagerr": 0.62,
        "formula": "C6H5ClO",
        "id": "cpd09918",
        "inchikey": "ISPYQTSUDJAMAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2-Chlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.97",
        "pkb": "1:7:-6.73",
        "smiles": "Oc1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dihydroxybenzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dihydroxybenzophenone",
            "KEGG: C14220"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.18,
        "deltagerr": 1.34,
        "formula": "C13H10O3",
        "id": "cpd09919",
        "inchikey": "RXNYJUSEXLAVNQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4,4'-Dihydroxybenzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.55;1:16:8.16",
        "pkb": "1:14:-6.93;1:15:-7.42;1:16:-6.93",
        "smiles": "O=C(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxyflavanone",
            "KEGG: C14221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.07,
        "deltagerr": 1.88,
        "formula": "C15H12O3",
        "id": "cpd09920",
        "inchikey": "XYHWPQUEOOBIOW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "6-Hydroxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.49;1:16:9.36",
        "pkb": "1:16:-5.93;1:17:-7.76;1:18:-4.91",
        "smiles": "O=C1CC(c2ccccc2)Oc2ccc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,5,6-dibenzonaphthalene; 1,2-Benzophenanthrene; 1,2-benzophenanthrene; Benz[a]phenanthrene; Chrysene; chrysene",
            "KEGG: C14222",
            "MetaCyc: CPD-13772"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.5,
        "deltagerr": 3.86,
        "formula": "C18H12",
        "id": "cpd09921",
        "inchikey": "WDECIBYCCFPHNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Chrysene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1c3ccccc3ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenolphthalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenolphthalin",
            "KEGG: C14223"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 69.64,
        "deltagerr": 1.77,
        "formula": "C20H15O4",
        "id": "cpd09922",
        "inchikey": "FFFPYJTVNSSLBQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Phenolphthalin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:9.68;1:21:10.29;1:24:3.71",
        "pkb": "1:20:-5.47;1:21:-5.47",
        "smiles": "O=C([O-])c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Phenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxybiphenyl; 4-Phenylphenol",
            "KEGG: C14224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.74,
        "deltagerr": 1.13,
        "formula": "C12H10O",
        "id": "cpd09923",
        "inchikey": "YXVFYQXJAXKLAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "4-Phenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.89",
        "pkb": "1:13:-5.48",
        "smiles": "Oc1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol B",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-hydroxyphenyl)butane; 4,4'-(butane-2,2-diyl)diphenol; 4,4'-Dihydroxy-2,2-diphenylbutane; Bisphenol B; bisphenol B",
            "KEGG: C14225",
            "MetaCyc: CPD-18834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.39,
        "deltagerr": 1.67,
        "formula": "C16H18O2",
        "id": "cpd09924",
        "inchikey": "HTVITOHKHWFJKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Bisphenol B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.77;1:17:10.38",
        "pkb": "1:7:-5.46;1:17:-5.46",
        "smiles": "CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-t-Amylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-t-Amylphenol; 4-tert-Pentylphenol; p-tert-Amylphenol",
            "KEGG: C14226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.74,
        "deltagerr": 1.27,
        "formula": "C11H16O",
        "id": "cpd09925",
        "inchikey": "NRZWYNLTFLDQQX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "4-t-Amylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.23",
        "pkb": "1:8:-5.45",
        "smiles": "CCC(C)(C)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Di-n-octyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(n-octyl) phthalate; Di-n-octyl phthalate; Dioctyl 1,2-benzenedicarboxylate",
            "KEGG: C14227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 275.94,
        "deltagerr": 1.65,
        "formula": "C24H38O4",
        "id": "cpd09926",
        "inchikey": "MQIUGAXCHLFZKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Di-n-octyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-6.66;1:16:-7.31",
        "smiles": "CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylparathion",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl parathion; Methylparathion; Parathion-methyl; cekumethion; devithion; dimethyl-parathion; metacide; metaphos; methyl parathion; methyl paration; methylthiophos; oleovofotox; parathion-methyl; quinophos; thiophenit",
            "KEGG: C14228",
            "MetaCyc: CPD-8973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10NO5PS",
        "id": "cpd09927",
        "inchikey": "RLBIQVVOMOPOHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Methylparathion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCPA",
        "abstract_compound": null,
        "aliases": [
            "Name: DCPA; N-(3,4-Dichlorophenyl)propanamide; Propanil",
            "KEGG: C14229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.58,
        "deltagerr": 0.57,
        "formula": "C9H9Cl2NO",
        "id": "cpd09928",
        "inchikey": "LFULEKSKNZEWOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "DCPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.90",
        "pkb": "1:11:-4.04",
        "smiles": "CCC(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxybenzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-Hydroxyphenyl)phenylmethanone; 4-Hydroxybenzophenone",
            "KEGG: C14230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.59,
        "deltagerr": 1.17,
        "formula": "C13H10O2",
        "id": "cpd09929",
        "inchikey": "NPFYZDNDJHZQKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "4-Hydroxybenzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.85",
        "pkb": "1:14:-6.93;1:15:-7.44",
        "smiles": "O=C(c1ccccc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxychalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxychalcone",
            "KEGG: C14231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.05,
        "deltagerr": 1.32,
        "formula": "C15H12O2",
        "id": "cpd09930",
        "inchikey": "PWWCDTYUYPOAIU-DHZHZOJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "4-Hydroxychalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.04",
        "pkb": "1:6:-7.30;1:17:-6.35",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dihydroxystilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dihydroxystilbene",
            "KEGG: C14233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.8,
        "deltagerr": 1.39,
        "formula": "C14H12O2",
        "id": "cpd09932",
        "inchikey": "XLAIWHIOIFKLEO-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "4,4'-Dihydroxystilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.70;1:16:9.30",
        "pkb": "1:15:-6.45;1:16:-6.45",
        "smiles": "Oc1ccc(/C=C/c2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethylstilbestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4,4'-(1,2-Dimethyl-1,2-ethenediyl)bisphenol; Dimethylstilbestrol",
            "KEGG: C14234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 145.17,
        "deltagerr": 1.6,
        "formula": "C16H16O2",
        "id": "cpd09933",
        "inchikey": "XPINIPXARSNZDM-VAWYXSNFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Dimethylstilbestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.64;1:18:9.24",
        "pkb": "1:17:-6.46;1:18:-6.46",
        "smiles": "C/C(=C(/C)c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triphenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Triphenyl phosphate",
            "KEGG: C14235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H15O4P",
        "id": "cpd09934",
        "inchikey": "XZZNDPSIHUTMOC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Triphenyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-9.40",
        "smiles": "O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Heptyloxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Heptyloxyphenol; p-n-Heptyloxyphenol",
            "KEGG: C14236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.21,
        "deltagerr": 1.27,
        "formula": "C13H20O2",
        "id": "cpd09935",
        "inchikey": "HZBABTUFXQLADL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "4-Heptyloxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.93",
        "pkb": "1:14:-5.89;1:15:-4.83",
        "smiles": "CCCCCCCOc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monohydroxymethoxychlor olefin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol; Monohydroxymethoxychlor olefin",
            "KEGG: C14237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.42,
        "deltagerr": 1.66,
        "formula": "C15H12Cl2O2",
        "id": "cpd09936",
        "inchikey": "GZADQGXCIZUJOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Monohydroxymethoxychlor olefin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.18",
        "pkb": "1:17:-4.83;1:19:-5.98",
        "smiles": "COc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroxymethoxychlor olefin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene; 4,4'-(Dichloroethenylidene)bis[phenol]; Dihydroxymethoxychlor olefin",
            "KEGG: C14238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.1,
        "deltagerr": 1.57,
        "formula": "C14H10Cl2O2",
        "id": "cpd09937",
        "inchikey": "OWEYKIWAZBBXJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Dihydroxymethoxychlor olefin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.88;1:18:9.49",
        "pkb": "1:17:-5.98;1:18:-5.98",
        "smiles": "Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Deoxyestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Deoxy-17beta-estradiol; 3-Deoxyestradiol",
            "KEGG: C14239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.94,
        "deltagerr": 4.33,
        "formula": "C18H24O",
        "id": "cpd09938",
        "inchikey": "MUENRDYXOADTOC-ZBRFXRBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "3-Deoxyestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38",
        "pkb": "1:14:-0.88",
        "smiles": "C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioctyl adipate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di(2-ethylhexyl) adipate; Diethylhexyl adipate; Dioctyl adipate",
            "KEGG: C14240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 288.08,
        "deltagerr": 1.68,
        "formula": "C22H42O4",
        "id": "cpd09939",
        "inchikey": "SAOKZLXYCUGLFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Dioctyl adipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.73;1:18:-7.33",
        "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Hydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 4'-Hydroxyflavanone; C19896",
            "KEGG: C14241; C19896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.07,
        "deltagerr": 1.88,
        "formula": "C15H12O3",
        "id": "cpd09940",
        "inchikey": "ZLHVIYHWWQYJID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "4'-Hydroxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.68;1:16:9.47",
        "pkb": "1:16:-5.96;1:17:-7.74;1:18:-4.93",
        "smiles": "O=C1CC(c2ccc(O)cc2)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mytatrienediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol; 17-alpha-Methylestriol 3-methyl ether; Mytatrienediol",
            "KEGG: C14242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.05,
        "deltagerr": 4.3,
        "formula": "C20H28O3",
        "id": "cpd09941",
        "inchikey": "OOVXZFCPCSVSEM-NADOGSGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Mytatrienediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.49;1:20:14.99",
        "pkb": "1:14:-3.40;1:20:-3.22;1:22:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@](C)(O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-Dihydroxyhexestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Dihydroxyhexestrol; 4,4'-(1,2-Diethylethylene)dipyrocatechol",
            "KEGG: C14243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.01,
        "deltagerr": 2.16,
        "formula": "C18H22O4",
        "id": "cpd09942",
        "inchikey": "SQJDIVYCVVFMOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "3,3'-Dihydroxyhexestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.76;1:20:13.20;1:21:9.16;1:22:12.60",
        "pkb": "1:19:-6.26;1:20:-6.26;1:21:-6.29;1:22:-6.29",
        "smiles": "CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monobenzone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Benzyloxyl)phenol; 4-(Phenylmethoxy)phenol; Monobenzone",
            "KEGG: C14244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.31,
        "deltagerr": 1.45,
        "formula": "C13H12O2",
        "id": "cpd09943",
        "inchikey": "VYQNWZOUAUKGHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Monobenzone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.91",
        "pkb": "1:14:-5.89;1:15:-4.85",
        "smiles": "Oc1ccc(OCc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Dodecylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Dodecylphenol",
            "KEGG: C14245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 290.58,
        "deltagerr": 1.28,
        "formula": "C18H30O",
        "id": "cpd09944",
        "inchikey": "KJWMCPYEODZESQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "4-Dodecylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:10.31",
        "pkb": "1:19:-5.44",
        "smiles": "CCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4'-Dichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4'-Dichlorobiphenyl; PCB 8",
            "KEGG: C14246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.49,
        "deltagerr": 0.86,
        "formula": "C12H8Cl2",
        "id": "cpd09945",
        "inchikey": "UFNIBRDIUNVOMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "2,4'-Dichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccccc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4'-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4'-Tetrachlorobiphenyl; PCB 47",
            "KEGG: C14247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd09946",
        "inchikey": "QORAVNMWUNPXAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,2',4,4'-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccc(Cl)cc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dichlorobiphenyl; PCB 15",
            "KEGG: C14248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.49,
        "deltagerr": 0.86,
        "formula": "C12H8Cl2",
        "id": "cpd09947",
        "inchikey": "YTBRNEUEFCNVHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "4,4'-Dichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norethynodrel",
        "abstract_compound": null,
        "aliases": [
            "Name: Norethynodrel",
            "KEGG: C14249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.15,
        "deltagerr": 7.13,
        "formula": "C20H26O2",
        "id": "cpd09948",
        "inchikey": "ICTXHFFSOAJUMG-SLHNCBLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Norethynodrel",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.21;1:19:17.59",
        "pkb": "1:15:-7.44;1:19:-1.66",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p,p'-Methoxychlor olefin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Bis(p-methoxyphenyl)-2,2-dichloroethylene; 1,1-Dichloro-2,2-bis(p-methoxyphenyl)ethylene; p,p'-Methoxychlor olefin",
            "KEGG: C14250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.74,
        "deltagerr": 2.2,
        "formula": "C16H14Cl2O2",
        "id": "cpd09949",
        "inchikey": "YCRYSVKEWAWTGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "p,p'-Methoxychlor olefin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-4.53;1:18:-5.13",
        "smiles": "COc1ccc(C(=C(Cl)Cl)c2ccc(OC)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Diphenyltetramethyldisiloxane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane; 1,3-Diphenyltetramethyldisiloxane",
            "KEGG: C14251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22OSi2",
        "id": "cpd09950",
        "inchikey": "YQJPWWLJDNCSCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "1,3-Diphenyltetramethyldisiloxane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-3.80",
        "smiles": "C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dibenzyltetramethyldisiloxane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dibenzyltetramethyldisiloxane",
            "KEGG: C14252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26OSi2",
        "id": "cpd09951",
        "inchikey": "JOZICAJUSHUZLD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "1,3-Dibenzyltetramethyldisiloxane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-3.75",
        "smiles": "C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibutyl adipate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di-n-butyl adipate; Dibutyl adipate",
            "KEGG: C14253"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.75,
        "deltagerr": 1.18,
        "formula": "C14H26O4",
        "id": "cpd09952",
        "inchikey": "XTJFFFGAUHQWII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Dibutyl adipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-6.73;1:14:-7.33",
        "smiles": "CCCCOC(=O)CCCCC(=O)OCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstan-17-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstan-17beta-ol; Androstan-17-ol",
            "KEGG: C14254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.54,
        "deltagerr": 7.26,
        "formula": "C19H32O",
        "id": "cpd09953",
        "inchikey": "QUKZBUCPOSYYFO-KYQPOWKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Androstan-17-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38",
        "pkb": "1:14:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mibolerone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-beta-Hydroxy-7-alpha,17-dimethylestr-4-en-3-one; Mibolerone",
            "KEGG: C14255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.16,
        "deltagerr": 4.82,
        "formula": "C20H30O2",
        "id": "cpd09954",
        "inchikey": "PTQMMNYJKCSPET-OMHQDGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Mibolerone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.34",
        "pkb": "1:14:-0.53;1:22:-4.75",
        "smiles": "C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Keto-testosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Keto-testosterone; 11-ketotestosterone; 17beta-Hydroxyandrost-4-ene-3,11-dione",
            "KEGG: C14256",
            "MetaCyc: CPD-13749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.27,
        "deltagerr": 6.82,
        "formula": "C19H26O3",
        "id": "cpd09955",
        "inchikey": "WTPMRQZHJLJSBO-XQALERBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "11-Keto-testosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.43;1:14:14.69",
        "pkb": "1:14:-2.94;1:20:-4.87;1:22:-7.57",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metribolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-beta-Hydroxy-17-methylestra-4,9,11-trien-3-one; Methyltrienolone; Metribolone",
            "KEGG: C14257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.95,
        "deltagerr": 4.78,
        "formula": "C19H24O2",
        "id": "cpd09956",
        "inchikey": "CCCIJQPRIXGQOE-XWSJACJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Metribolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.40",
        "pkb": "1:18:-0.53;1:20:-4.79",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Cumylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenyl-2-(4-hydroxyphenyl)propane; 4-Cumylphenol; p-Cumylphenol",
            "KEGG: C14258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.48,
        "deltagerr": 1.54,
        "formula": "C15H16O",
        "id": "cpd09957",
        "inchikey": "QBDSZLJBMIMQRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "p-Cumylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.08",
        "pkb": "1:7:-5.46",
        "smiles": "CC(C)(c1ccccc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHT benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: DHT benzoate; Dihydrotestosterone benzoate; Stanolone benzoate",
            "KEGG: C14259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.57,
        "deltagerr": 7.24,
        "formula": "C26H34O3",
        "id": "cpd09958",
        "inchikey": "ZGDZDAPCWHIIKB-LVYWIKMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "DHT benzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.48;1:24:-6.77",
        "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisobutyl adipate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diisobutyl adipate",
            "KEGG: C14260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.81,
        "deltagerr": 1.16,
        "formula": "C14H26O4",
        "id": "cpd09959",
        "inchikey": "RDOFJDLLWVCMRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Diisobutyl adipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.73;1:13:-7.33",
        "smiles": "CC(C)COC(=O)CCCCC(=O)OCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trenbolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-beta-Hydroxyestra-4,9,11-trien-3-one; Trenbolone",
            "KEGG: C14261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.27,
        "deltagerr": 4.76,
        "formula": "C18H22O2",
        "id": "cpd09960",
        "inchikey": "MEHHPFQKXOUFFV-OWSLCNJRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Trenbolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.40;1:20:19.36",
        "pkb": "1:15:-4.79;1:20:-0.89",
        "smiles": "C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Lactophenetide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Ethoxylactanilide; Lactylphenetidin; p-Lactophenetide",
            "KEGG: C14262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.95,
        "deltagerr": 1.08,
        "formula": "C11H15NO3",
        "id": "cpd09961",
        "inchikey": "GHZNWXGYWUBLLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "p-Lactophenetide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.06;1:14:14.41",
        "pkb": "1:8:-4.83;1:13:-7.99;1:14:-3.51",
        "smiles": "CCOc1ccc(NC(=O)C(C)O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzylphthalimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Benzylisoindole-1,3-dione; N-Benzylphthalimide",
            "KEGG: C14263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.51,
        "deltagerr": 2.19,
        "formula": "C15H11NO2",
        "id": "cpd09962",
        "inchikey": "WITXFYCLPDFRNM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "N-Benzylphthalimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.73",
        "smiles": "O=C1c2ccccc2C(=O)N1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-Hydroxybenzyl)isoindole-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Hydroxybenzyl)isoindole-1,3-dione",
            "KEGG: C14264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.27,
        "deltagerr": 2.12,
        "formula": "C15H11NO3",
        "id": "cpd09963",
        "inchikey": "OLOKGSWYKBEWSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "2-(4-Hydroxybenzyl)isoindole-1,3-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.49",
        "pkb": "1:11:-6.73;1:19:-5.96",
        "smiles": "O=C1c2ccccc2C(=O)N1Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(p-Nitrobenzyl)phthalimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Nitrobenzyl)isoindole-1,3-dione; N-(p-Nitrobenzyl)phthalimide",
            "KEGG: C14265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10N2O4",
        "id": "cpd09964",
        "inchikey": "QKWWUOQTLINZES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "N-(p-Nitrobenzyl)phthalimide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-6.73",
        "smiles": "O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Chloroacetoacetanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Chloroacetoacetanilide; p-Chloroacetoacetanilide",
            "KEGG: C14266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.82,
        "deltagerr": 0.66,
        "formula": "C10H10ClNO2",
        "id": "cpd09965",
        "inchikey": "JMRJWEJJUKUBEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "p-Chloroacetoacetanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.91;1:10:10.78",
        "pkb": "1:11:-6.50;1:14:-7.68",
        "smiles": "CC(=O)CC(=O)Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dihydroxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dihydroxyanthraquinone; Anthraflavin; Anthrafravic acid",
            "KEGG: C14267"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.78,
        "deltagerr": 4.74,
        "formula": "C14H7O4",
        "id": "cpd09966",
        "inchikey": "APAJFZPFBHMFQR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "2,6-Dihydroxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:7.60;1:16:6.99",
        "pkb": "1:15:-6.97;1:16:-6.97;1:17:-7.32;1:18:-8.15",
        "smiles": "O=C1c2ccc(O)cc2C(=O)c2ccc([O-])cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenpiclonil",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,3-Dichlorophenyl)-4-cyanopyrrole; Fenpiclonil",
            "KEGG: C14268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.85,
        "deltagerr": 5.23,
        "formula": "C11H6Cl2N2",
        "id": "cpd09967",
        "inchikey": "FKLFBQCQQYDUAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Fenpiclonil",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.83",
        "pkb": "",
        "smiles": "N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androstane-3,11,17-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstane-3,11,17-trione",
            "KEGG: C14269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.54,
        "deltagerr": 7.15,
        "formula": "C19H26O3",
        "id": "cpd09968",
        "inchikey": "VRHVOUYZPKSINF-XNTXBEAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "5alpha-Androstane-3,11,17-trione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.68",
        "pkb": "1:19:-6.95;1:21:-7.44;1:22:-7.93",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chlorophenol; 3-chlorophenol",
            "KEGG: C14270",
            "MetaCyc: CPD-10868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.92,
        "deltagerr": 0.62,
        "formula": "C6H5ClO",
        "id": "cpd09969",
        "inchikey": "HORNXRXVQWOLPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "3-Chlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.79",
        "pkb": "1:7:-6.30",
        "smiles": "Oc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethohexadiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-1,3-hexanediol; Ethohexadiol",
            "KEGG: C14271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.91,
        "deltagerr": 0.53,
        "formula": "C8H18O2",
        "id": "cpd09970",
        "inchikey": "RWLALWYNXFYRGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Ethohexadiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.60;1:10:14.76",
        "pkb": "1:9:-2.63;1:10:-2.85",
        "smiles": "CCCC(O)C(CC)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Octen-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Octen-3-ol",
            "KEGG: C14272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.39,
        "deltagerr": 0.65,
        "formula": "C8H16O",
        "id": "cpd09971",
        "inchikey": "VSMOENVRRABVKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "1-Octen-3-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.49",
        "pkb": "1:4:-1.71",
        "smiles": "C=CC(O)CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Octanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxyoctane; 1,2-Octanediol",
            "KEGG: C14273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.38,
        "deltagerr": 0.53,
        "formula": "C8H18O2",
        "id": "cpd09972",
        "inchikey": "AEIJTFQOBWATKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "1,2-Octanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.27;1:6:15.80",
        "pkb": "1:4:-3.03;1:6:-2.94",
        "smiles": "CCCCCCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Heptyloxybenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Heptyloxybenzoic acid",
            "KEGG: C14274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 98.86,
        "deltagerr": 1.14,
        "formula": "C14H19O3",
        "id": "cpd09973",
        "inchikey": "ZRVIYEJYXIDATJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "4-Heptyloxybenzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.36",
        "pkb": "1:17:-4.86",
        "smiles": "CCCCCCCOc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furan",
        "abstract_compound": null,
        "aliases": [
            "Name: Furan; furan",
            "KEGG: C14275",
            "MetaCyc: CPD-15491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.71,
        "deltagerr": 1.52,
        "formula": "C4H4O",
        "id": "cpd09974",
        "inchikey": "YLQBMQCUIZJEEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 68.0,
        "name": "Furan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-2.87",
        "smiles": "c1ccoc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3,5-Diphenylcyclohexyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3,5-Diphenylcyclohexyl)phenol",
            "KEGG: C14276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 296.19,
        "deltagerr": 2.47,
        "formula": "C24H24O",
        "id": "cpd09975",
        "inchikey": "XSJLXZULZZXNJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "4-(3,5-Diphenylcyclohexyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:10.25",
        "pkb": "1:25:-5.45",
        "smiles": "Oc1ccc(C2CC(c3ccccc3)CC(c3ccccc3)C2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Diphenyltetrahydrofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Diphenyltetrahydrofuran",
            "KEGG: C14277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 202.98,
        "deltagerr": 1.46,
        "formula": "C16H16O",
        "id": "cpd09976",
        "inchikey": "BQRJKBFGRQFFMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3,4-Diphenyltetrahydrofuran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.13",
        "smiles": "c1ccc(C2COCC2c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1,2-Triphenylpropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,2-Triphenylpropane",
            "KEGG: C14278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 300.57,
        "deltagerr": 1.88,
        "formula": "C21H20",
        "id": "cpd09977",
        "inchikey": "UVGJVHUDMMBHRM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "1,1,2-Triphenylpropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(c1ccccc1)C(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furfural",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Furaldehyde; 2-furfuraldehyde; Furfural; furfural",
            "EcoCyc: CPD0-2357",
            "KEGG: C14279",
            "MetaCyc: CPD0-2357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.42,
        "deltagerr": 1.38,
        "formula": "C5H4O2",
        "id": "cpd09978",
        "inchikey": "HYBBIBNJHNGZAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Furfural",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.02;1:7:-8.19",
        "smiles": "O=Cc1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furfural diethyl acetal",
        "abstract_compound": null,
        "aliases": [
            "Name: Furfural diethyl acetal",
            "KEGG: C14280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.85,
        "deltagerr": 1.61,
        "formula": "C9H14O3",
        "id": "cpd09979",
        "inchikey": "SEILDMUKBMYIEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Furfural diethyl acetal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-2.93;1:7:-4.15;1:8:-5.00",
        "smiles": "CCOC(OCC)c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Nitrofurfural",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Nitro-2-furaldehyde; 5-Nitro-2-furfural; 5-Nitrofurfural",
            "KEGG: C14281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H3NO4",
        "id": "cpd09980",
        "inchikey": "SXINBFXPADXIEY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "5-Nitrofurfural",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-3.40;1:10:-8.25",
        "smiles": "O=Cc1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Furylmercury chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Furylmercury chloride",
            "KEGG: C14282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3ClHgO",
        "id": "cpd09981",
        "inchikey": "PJIDVHUAUADUJP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "2-Furylmercury chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-2.84",
        "smiles": "Cl[Hg]c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioxybenzone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Dihydroxy-4-methoxybenzophenone; Dioxybenzone",
            "KEGG: C14283"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.98,
        "deltagerr": 2.96,
        "formula": "C14H11O4",
        "id": "cpd09982",
        "inchikey": "MEZZCSHVIGVWFI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Dioxybenzone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:7.43;1:17:6.78",
        "pkb": "1:14:-7.76;1:15:-4.85;1:16:-7.21;1:17:-6.98",
        "smiles": "COc1ccc(C(=O)c2ccccc2O)c([O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-Dihydroxybenzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Dihydroxybenzophenone",
            "KEGG: C14284"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 16.97,
        "deltagerr": 2.72,
        "formula": "C13H9O3",
        "id": "cpd09983",
        "inchikey": "YIYBRXKMQFDHSM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "2,2'-Dihydroxybenzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.47;1:15:6.83",
        "pkb": "1:14:-7.21;1:15:-7.21;1:16:-7.75",
        "smiles": "O=C(c1ccccc1[O-])c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxybenzone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-methoxybenzophenone; Oxybenzone",
            "KEGG: C14285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.22,
        "deltagerr": 1.44,
        "formula": "C14H12O3",
        "id": "cpd09984",
        "inchikey": "DXGLGDHPHMLXJC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Oxybenzone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:7.07",
        "pkb": "1:14:-7.61;1:15:-6.97;1:16:-4.85",
        "smiles": "COc1ccc(C(=O)c2ccccc2)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenolphthalein",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-Bis(4-hydroxyphenyl)phthalide; Phenolphthalein",
            "KEGG: C14286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.13,
        "deltagerr": 2.25,
        "formula": "C20H14O4",
        "id": "cpd09985",
        "inchikey": "KJFMBFZCATUALV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Phenolphthalein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.16;1:15:9.76",
        "pkb": "1:14:-5.96;1:15:-5.96;1:24:-6.96",
        "smiles": "O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Methylenebis(2,6-di-tert-butylphenol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Methylenebis(2,6-di-tert-butylphenol)",
            "KEGG: C14287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 421.24,
        "deltagerr": 4.81,
        "formula": "C29H44O2",
        "id": "cpd09986",
        "inchikey": "MDWVSAYEQPLWMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "4,4'-Methylenebis(2,6-di-tert-butylphenol)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.09;1:15:11.69",
        "pkb": "1:14:-4.58;1:15:-4.58",
        "smiles": "CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Methylenedianiline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline",
            "KEGG: C14288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.76,
        "deltagerr": 1.44,
        "formula": "C13H14N2",
        "id": "cpd09987",
        "inchikey": "YBRVSVVVWCFQMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "4,4'-Methylenedianiline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:4.83;1:15:3.92",
        "smiles": "Nc1ccc(Cc2ccc(N)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo-18-crown-6",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo-18-crown-6",
            "KEGG: C14289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.18,
        "deltagerr": 5.71,
        "formula": "C20H24O6",
        "id": "cpd09988",
        "inchikey": "YSSSPARMOAYJTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Dibenzo-18-crown-6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-3.73;1:22:-4.57;1:23:-4.19;1:24:-5.26;1:25:-4.91;1:26:-5.71",
        "smiles": "c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxyflavanone",
            "KEGG: C14290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.92,
        "deltagerr": 1.88,
        "formula": "C15H12O3",
        "id": "cpd09989",
        "inchikey": "SWAJPHCXKPCPQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "7-Hydroxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.73;1:18:7.80",
        "pkb": "1:16:-7.72;1:17:-4.94;1:18:-6.68",
        "smiles": "O=C1CC(c2ccccc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate; Carbofuran",
            "KEGG: C14291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.02,
        "deltagerr": 1.86,
        "formula": "C12H15NO3",
        "id": "cpd09990",
        "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Carbofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.76",
        "pkb": "1:11:-4.95",
        "smiles": "CNC(=O)Oc1cccc2c1OC(C)(C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichlorophen",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Methylenebis(4-chlorophenol); Dichlorophen",
            "KEGG: C14292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.71,
        "deltagerr": 1.14,
        "formula": "C13H10Cl2O2",
        "id": "cpd09991",
        "inchikey": "MDNWOSOZYLHTCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Dichlorophen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.22;1:15:10.86",
        "pkb": "1:14:-6.28;1:15:-6.28",
        "smiles": "Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NF 45",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Nitro-2-furfuryl methyl ether; NF 45",
            "KEGG: C14293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7NO4",
        "id": "cpd09992",
        "inchikey": "JXUMCVDPMJWGSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "NF 45",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-3.26;1:6:-4.28",
        "smiles": "COCc1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Bis(4-hydroxyphenyl)pentanoic acid; Diphenolic acid",
            "KEGG: C14294"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 60.29,
        "deltagerr": 1.65,
        "formula": "C17H17O4",
        "id": "cpd09993",
        "inchikey": "VKOUCJUTMGHNOR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Diphenolic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.19;1:17:9.80;1:20:4.22",
        "pkb": "1:7:-5.96;1:17:-5.96",
        "smiles": "CC(CCC(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penemac",
        "abstract_compound": null,
        "aliases": [
            "Name: FC/TA-891; Penemac; Ritipenem acoxil hydrate",
            "KEGG: C14295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.33,
        "deltagerr": 2.23,
        "formula": "C13H18N2O9S",
        "id": "cpd09994",
        "inchikey": "ZZFMPSZLBDWBLH-XQWQGFCISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Penemac",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.23;1:14:15.11;1:23:14.50;2:1:15.70",
        "pkb": "1:12:-7.47;1:14:-2.81;1:19:-6.84;2:1:-1.80",
        "smiles": "CC(=O)OCOC(=O)C1=C(COC(N)=O)S[C@@H]2[C@H]([C@@H](C)O)C(=O)N12.O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Droloxifene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxytamoxifen; Droloxifene",
            "KEGG: C14296"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 60.49,
        "deltagerr": 3.13,
        "formula": "C26H30NO2",
        "id": "cpd09995",
        "inchikey": "ZQZFYGIXNQKOAV-OCEACIFDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Droloxifene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.43",
        "pkb": "1:14:-5.98;1:24:-7.17;1:27:8.66",
        "smiles": "CC/C(=C(/c1ccc(OCC[NH+](C)C)cc1)c1cccc(O)c1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Biphenyldiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Biphenyldiol; 4,4'-Dihydroxybiphenyl",
            "KEGG: C14297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.49,
        "deltagerr": 1.3,
        "formula": "C12H10O2",
        "id": "cpd09996",
        "inchikey": "VCCBEIPGXKNHFW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "4,4'-Biphenyldiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.64;1:14:10.32",
        "pkb": "1:13:-5.48;1:14:-5.48",
        "smiles": "Oc1ccc(-c2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(4-hydroxyphenyl)methane",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dihydroxydiphenylmethane; Bis(4-hydroxyphenyl)methane; Bisphenol F",
            "KEGG: C14298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.65,
        "deltagerr": 1.31,
        "formula": "C13H12O2",
        "id": "cpd09997",
        "inchikey": "PXKLMJQFEQBVLD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Bis(4-hydroxyphenyl)methane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.84;1:15:10.45",
        "pkb": "1:7:-5.45;1:15:-5.45",
        "smiles": "Oc1ccc(Cc2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanazine",
            "KEGG: C14299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.57,
        "deltagerr": 5.47,
        "formula": "C9H13ClN6",
        "id": "cpd09998",
        "inchikey": "MZZBPDKVEFVLFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Cyanazine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.78;1:9:14.44",
        "pkb": "1:1:-5.15;1:3:0.57;1:9:-9.06",
        "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diamyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di-n-pentyl phthalate; Diamyl phthalate",
            "KEGG: C14300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.99,
        "deltagerr": 1.29,
        "formula": "C18H26O4",
        "id": "cpd09999",
        "inchikey": "IPKKHRVROFYTEK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Diamyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-6.66;1:16:-7.31",
        "smiles": "CCCCCOC(=O)c1ccccc1C(=O)OCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicofol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicofol; Kelthane",
            "KEGG: C14301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.41,
        "deltagerr": 1.11,
        "formula": "C14H9Cl5O",
        "id": "cpd10000",
        "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Dicofol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:11.03",
        "pkb": "1:17:-4.54",
        "smiles": "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinoseb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dinitro-6-(1-methylpropyl)phenol; Dinoseb",
            "KEGG: C14302"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N2O5",
        "id": "cpd10001",
        "inchikey": "OWZPCEFYPSAJFR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Dinoseb",
        "notes": [
            "GC"
        ],
        "pka": "1:14:5.08",
        "pkb": "1:14:-7.66",
        "smiles": "CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Equilenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one; Equilenin",
            "KEGG: C14303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.73,
        "deltagerr": 4.05,
        "formula": "C18H18O2",
        "id": "cpd10002",
        "inchikey": "PDRGHUMCVRDZLQ-WMZOPIPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Equilenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.78",
        "pkb": "1:19:-5.50;1:20:-7.48",
        "smiles": "C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NF 161",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-[1-(2-Furanyl)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-amine; Furamizole; NF 161",
            "KEGG: C14304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8N4O5",
        "id": "cpd10003",
        "inchikey": "DOGSCKXHQHYZLN-SOFGYWHQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "NF 161",
        "notes": [
            "GC"
        ],
        "pka": "1:15:5.15",
        "pkb": "1:2:-3.07;1:16:-9.43;1:17:-3.73;1:21:4.54",
        "smiles": "[NH2+]=c1[n-]nc(/C(=C/c2ccc([N+](=O)[O-])o2)c2ccco2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hexyloxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hexyloxyphenol",
            "KEGG: C14305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.05,
        "deltagerr": 1.23,
        "formula": "C12H18O2",
        "id": "cpd10004",
        "inchikey": "XIIIHRLCKLSYNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "4-Hexyloxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.93",
        "pkb": "1:13:-5.89;1:14:-4.83",
        "smiles": "CCCCCCOc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-Furan",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrofurylacrylamide; Z-Furan",
            "KEGG: C14306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O4",
        "id": "cpd10005",
        "inchikey": "IZFMIIGMIPRYKL-HNQUOIGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Z-Furan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.60",
        "pkb": "1:5:-4.27;1:13:-0.23",
        "smiles": "NC(=O)/C=C/c1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Org 4333",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Chloromethylestradiol; Org 4333",
            "KEGG: C14307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.96,
        "deltagerr": 4.29,
        "formula": "C19H25ClO2",
        "id": "cpd10006",
        "inchikey": "CADGCTOWBAPSFQ-OQFXVXKWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Org 4333",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.37;1:20:10.31",
        "pkb": "1:14:-0.89;1:20:-5.45",
        "smiles": "C[C@]12C[C@H](CCl)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoprene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate; Methoprene",
            "KEGG: C14308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 290.03,
        "deltagerr": 1.97,
        "formula": "C19H34O3",
        "id": "cpd10007",
        "inchikey": "NFGXHKASABOEEW-LDRANXPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Methoprene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.82;1:19:-4.14",
        "smiles": "COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6,7,8-Tetrahydro-2-naphthol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8-Tetrahydro-2-naphthol",
            "KEGG: C14309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.4,
        "deltagerr": 2.52,
        "formula": "C10H12O",
        "id": "cpd10008",
        "inchikey": "UMKXSOXZAXIOPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "5,6,7,8-Tetrahydro-2-naphthol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.39",
        "pkb": "1:11:-5.44",
        "smiles": "Oc1ccc2c(c1)CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picloram",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-3,5,6-trichloropyridine-2-carboxylic acid; Picloram",
            "KEGG: C14310"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.93,
        "deltagerr": 0.71,
        "formula": "C6H2Cl3N2O2",
        "id": "cpd10009",
        "inchikey": "NQQVFXUMIDALNH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Picloram",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.13",
        "pkb": "1:7:0.88;1:8:-7.49",
        "smiles": "Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Propylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Propylphenol",
            "KEGG: C14311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.16,
        "deltagerr": 0.71,
        "formula": "C9H12O",
        "id": "cpd10010",
        "inchikey": "KLSLBUSXWBJMEC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "4-Propylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.31",
        "pkb": "1:10:-5.44",
        "smiles": "CCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine; Propazine",
            "KEGG: C14312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.84,
        "deltagerr": 2.4,
        "formula": "C9H16ClN5",
        "id": "cpd10011",
        "inchikey": "WJNRPILHGGKWCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Propazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.31;1:14:15.52",
        "pkb": "1:10:4.17;1:11:-2.19;1:12:-8.17;1:13:-8.93;1:14:-8.93",
        "smiles": "CC(C)Nc1nc(Cl)nc(NC(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4',7-Trihydroxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',7-Trihydroxyisoflavone",
            "KEGG: C14313"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 2.49,
        "formula": "C15H9O5",
        "id": "cpd10012",
        "inchikey": "DDKGKOOLFLYZDL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "3',4',7-Trihydroxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:6.48;1:19:12.13;1:20:8.68",
        "pkb": "1:10:-8.18;1:11:-5.34;1:12:-7.99;1:19:-6.33;1:20:-6.71",
        "smiles": "O=c1c(-c2ccc(O)c(O)c2)coc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxydaidzein",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',6,7-Trihydroxyisoflavone; 6,7,4'-trihydroxyisoflavone; 6-Hydroxydaidzein",
            "KEGG: C14314",
            "MetaCyc: CPD-6998",
            "PlantCyc: CPD-6998",
            "RiceCyc: CPD-6998",
            "SorghumCyc: CPD-6998"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 2.49,
        "formula": "C15H9O5",
        "id": "cpd10013",
        "inchikey": "GYLUFQJZYAJQDI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "6-Hydroxydaidzein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:6.58;1:13:12.03;1:20:8.96",
        "pkb": "1:10:-8.20;1:11:-5.32;1:12:-8.32;1:13:-6.27;1:20:-6.00",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc([O-])c(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthracene",
            "AlgaGEM: S_Anthracene_c",
            "AraGEM: S_Anthracene_c",
            "KEGG: C14315",
            "iRS1563: M_C14315_c",
            "iRS1597: C14315_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.81,
        "deltagerr": 2.58,
        "formula": "C14H10",
        "id": "cpd10014",
        "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2cc3ccccc3cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SB 218655",
        "abstract_compound": null,
        "aliases": [
            "Name: SB 218655",
            "KEGG: C14316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.77,
        "deltagerr": 3.43,
        "formula": "C17H16FN5",
        "id": "cpd10015",
        "inchikey": "DFEYXQGDDCDXJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "SB 218655",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:16.38",
        "pkb": "1:5:4.58;1:18:3.59;1:20:-2.59;1:23:-7.50",
        "smiles": "Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benz[a]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzanthracene; Benz[a]anthracene",
            "KEGG: C14317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.5,
        "deltagerr": 3.86,
        "formula": "C18H12",
        "id": "cpd10016",
        "inchikey": "DXBHBZVCASKNBY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Benz[a]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2cc3c(ccc4ccccc43)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,12-Benzoperylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,12-Benzoperylene; Benzo[ghi]perylene",
            "KEGG: C14318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H12",
        "id": "cpd10017",
        "inchikey": "GYFAGKUZYNFMBN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "1,12-Benzoperylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SR 141716",
        "abstract_compound": null,
        "aliases": [
            "Name: Rimonabant; SR 141716",
            "KEGG: C14319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.67,
        "deltagerr": 3.24,
        "formula": "C22H21Cl3N4O",
        "id": "cpd10018",
        "inchikey": "JZCPYUJPEARBJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "SR 141716",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.80",
        "pkb": "1:5:-1.13;1:25:1.68",
        "smiles": "Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Benzfluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Benzfluoranthene; Benzo[b]fluoranthene",
            "KEGG: C14320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd10019",
        "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "3,4-Benzfluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[k]fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 11,12-Benzofluoranthene; Benzo[k]fluoranthene",
            "KEGG: C14321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd10020",
        "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Benzo[k]fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorpyrifos",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorpyrifos; Chlorpyriphos; chlorpyrifos; coroban; dursban; pridane; trichlorpyrphos",
            "KEGG: C14322",
            "MetaCyc: CPD-8963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11Cl3NO3PS",
        "id": "cpd10021",
        "inchikey": "SBPBAQFWLVIOKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Chlorpyrifos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-3.24",
        "smiles": "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sutan",
        "abstract_compound": null,
        "aliases": [
            "Name: Butylate; S-Ethyl N,N-diisobutylthiocarbamate; Sutan; n-butylate",
            "KEGG: C14323",
            "MetaCyc: N-BUTYLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 214.11,
        "deltagerr": 2.06,
        "formula": "C11H23NOS",
        "id": "cpd10022",
        "inchikey": "BMTAFVWTTFSTOG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "Sutan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCSC(=O)N(CC(C)C)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diazinon",
        "abstract_compound": null,
        "aliases": [
            "Name: Diazinon; diazinon",
            "KEGG: C14324",
            "MetaCyc: CPD-8965"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21N2O3PS",
        "id": "cpd10023",
        "inchikey": "FHIVAFMUCKRCQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Diazinon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:4.19;1:15:-2.07",
        "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenz[a,h]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2:5,6-Dibenzanthracene; Dibenz[a,h]anthracene",
            "KEGG: C14325"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.18,
        "deltagerr": 5.15,
        "formula": "C22H14",
        "id": "cpd10024",
        "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Dibenz[a,h]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethoate",
            "KEGG: C14326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12NO3PS2",
        "id": "cpd10025",
        "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Dimethoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.93",
        "pkb": "1:11:-4.50",
        "smiles": "CNC(=O)CSP(=S)(OC)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptachlor epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptachlor epoxide",
            "KEGG: C14327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.71,
        "deltagerr": 10.17,
        "formula": "C10H5Cl7O",
        "id": "cpd10026",
        "inchikey": "ZXFXBSWRVIQKOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Heptachlor epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-4.22",
        "smiles": "ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Dichlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dichlorobenzene; 1,2-dichlorobenzene; 2-dichlorobenzene; o-Dichlorobenzene; o-dichlorobenzene; ortho-dichlorobenzene",
            "KEGG: C14328",
            "MetaCyc: O-DICHLOROBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.11,
        "deltagerr": 0.71,
        "formula": "C6H4Cl2",
        "id": "cpd10027",
        "inchikey": "RFFLAFLAYFXFSW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "o-Dichlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dimethylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dimethylnaphthalene",
            "KEGG: C14329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.43,
        "deltagerr": 1.51,
        "formula": "C12H12",
        "id": "cpd10028",
        "inchikey": "QNLZIZAQLLYXTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "1,2-Dimethylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2ccccc2c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dimethylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dimethylnaphthalene",
            "KEGG: C14330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.43,
        "deltagerr": 1.51,
        "formula": "C12H12",
        "id": "cpd10029",
        "inchikey": "YGYNBBAUIYTWBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2,6-Dimethylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2cc(C)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorocresol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-3-methylphenol; 4-Chloro-m-cresol; Chlorocresol",
            "KEGG: C14331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.59,
        "deltagerr": 0.58,
        "formula": "C7H7ClO",
        "id": "cpd10030",
        "inchikey": "CFKMVGJGLGKFKI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Chlorocresol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.08",
        "pkb": "1:9:-6.26",
        "smiles": "Cc1cc(O)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metribuzin",
        "abstract_compound": null,
        "aliases": [
            "Name: Metribuzin",
            "KEGG: C14332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.75,
        "deltagerr": 1.92,
        "formula": "C8H14N4OS",
        "id": "cpd10031",
        "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Metribuzin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-4.01;1:13:2.46",
        "smiles": "CSc1nnc(C(C)(C)C)c(=O)n1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pronamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide; Pronamide; Propyzamide",
            "KEGG: C14333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.25,
        "deltagerr": 5.5,
        "formula": "C12H11Cl2NO",
        "id": "cpd10032",
        "inchikey": "PHNUZKMIPFFYSO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Pronamide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.21",
        "pkb": "1:14:-1.52",
        "smiles": "C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aprocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Isopropoxyphenyl N-methylcarbamate; Aprocarb; Propoxur",
            "KEGG: C14334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.55,
        "deltagerr": 1.26,
        "formula": "C11H15NO3",
        "id": "cpd10033",
        "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Aprocarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.76",
        "pkb": "1:11:-4.93",
        "smiles": "CNC(=O)Oc1ccccc1OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrene",
            "KEGG: C14335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10",
        "id": "cpd10034",
        "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2ccc3cccc4ccc(c1)c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dibromo-3-chloropropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dibromo-3-chloropropane; DBCP",
            "KEGG: C14336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5Br2Cl",
        "id": "cpd10035",
        "inchikey": "WBEJYOJJBDISQU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "1,2-Dibromo-3-chloropropane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCC(Br)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Allethrin; Bioallethrin; Pynamin",
            "KEGG: C14337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 199.3,
        "deltagerr": 3.03,
        "formula": "C19H26O3",
        "id": "cpd10036",
        "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Allethrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:19.47",
        "pkb": "1:9:-7.41;1:20:-5.95",
        "smiles": "C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PCNB",
        "abstract_compound": null,
        "aliases": [
            "Name: PCNB; Pentachloronitrobenzene; Quintozene",
            "KEGG: C14338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6Cl5NO2",
        "id": "cpd10037",
        "inchikey": "LKPLKUMXSAEKID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "PCNB",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-Dimethylbisphenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-hydroxy-3-methylphenyl)propane; 3,3'-Dimethylbisphenol A",
            "KEGG: C14339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.54,
        "deltagerr": 1.88,
        "formula": "C17H20O2",
        "id": "cpd10038",
        "inchikey": "YMTYZTXUZLQUSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "3,3'-Dimethylbisphenol A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.14;1:17:10.75",
        "pkb": "1:7:-5.45;1:17:-5.45",
        "smiles": "Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Phenethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-Phenylethyl)phenol; 4-Phenethylphenol",
            "KEGG: C14340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.05,
        "deltagerr": 1.17,
        "formula": "C14H14O",
        "id": "cpd10039",
        "inchikey": "YTLSTADDHMJUMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "4-Phenethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.29",
        "pkb": "1:14:-5.44",
        "smiles": "Oc1ccc(CCc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dihydroxybibenzyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-(1,2-Ethanediyl)bisphenol; 4,4'-Dihydroxybibenzyl",
            "KEGG: C14341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.81,
        "deltagerr": 1.33,
        "formula": "C14H14O2",
        "id": "cpd10040",
        "inchikey": "URFNSYWAGGETFK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4,4'-Dihydroxybibenzyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.99;1:16:10.59",
        "pkb": "1:14:-5.44;1:16:-5.44",
        "smiles": "Oc1ccc(CCc2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxybiphenyl; 3-Phenylphenol",
            "KEGG: C14342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.74,
        "deltagerr": 1.13,
        "formula": "C12H10O",
        "id": "cpd10041",
        "inchikey": "UBXYXCRCOKCZIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "3-Phenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.83",
        "pkb": "1:13:-5.49",
        "smiles": "Oc1cccc(-c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trifluralin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dinitro-N,N-dipropyl-4-trifluoromethylaniline; Trifluralin",
            "KEGG: C14343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16F3N3O4",
        "id": "cpd10042",
        "inchikey": "ZSDSQXJSNMTJDA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Trifluralin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-5.35",
        "smiles": "CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',6-Dihydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',6-Dihydroxyflavone",
            "KEGG: C14344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.56,
        "deltagerr": 2.22,
        "formula": "C15H10O4",
        "id": "cpd10043",
        "inchikey": "FFULTBKXWHYHFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "4',6-Dihydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:9.28;1:19:8.58",
        "pkb": "1:16:-5.94;1:17:-7.97;1:18:-5.35;1:19:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol A dimethacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Di(4-methacryloxyphenyl)propane; Bisphenol A dimethacrylate",
            "KEGG: C14345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 200.93,
        "deltagerr": 2.27,
        "formula": "C23H24O4",
        "id": "cpd10044",
        "inchikey": "QUZSUMLPWDHKCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Bisphenol A dimethacrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:-6.66;1:25:-7.26",
        "smiles": "C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol A bis(chloroformate)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis[p-(chloroformyloxy)phenyl]propane; Bisphenol A bis(chloroformate)",
            "KEGG: C14346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.3,
        "deltagerr": 2.1,
        "formula": "C17H14Cl2O4",
        "id": "cpd10045",
        "inchikey": "MMWCQWOKHLEYSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Bisphenol A bis(chloroformate)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.81;1:23:-8.41",
        "smiles": "CC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol A ethoxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane; Bisphenol A bis(2-hydroxyethyl)ether; Bisphenol A ethoxylate",
            "KEGG: C14347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.36,
        "deltagerr": 2.28,
        "formula": "C19H24O4",
        "id": "cpd10046",
        "inchikey": "UUAGPGQUHZVJBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Bisphenol A ethoxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.80;1:23:15.40",
        "pkb": "1:7:-4.55;1:17:-5.15;1:20:-2.75;1:23:-2.75",
        "smiles": "CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol A diglycidyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-glycidyloxyphenyl)propane; Bisphenol A diglycidyl ether",
            "KEGG: C14348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.08,
        "deltagerr": 2.57,
        "formula": "C21H24O4",
        "id": "cpd10047",
        "inchikey": "LCFVJGUPQDGYKZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Bisphenol A diglycidyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.78;1:17:-5.28;1:23:-3.81;1:24:-4.31",
        "smiles": "CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol E",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Bis(4-hydroxyphenyl)ethane; Bisphenol E",
            "KEGG: C14349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.34,
        "deltagerr": 1.34,
        "formula": "C14H14O2",
        "id": "cpd10048",
        "inchikey": "HCNHNBLSNVSJTJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Bisphenol E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.81;1:15:10.42",
        "pkb": "1:7:-5.46;1:15:-5.46",
        "smiles": "CC(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol AF",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-hydroxyphenyl)hexafluoropropane; 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol; Bisphenol AF; bisphenol AF",
            "KEGG: C14350",
            "MetaCyc: CPD-18835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10F6O2",
        "id": "cpd10049",
        "inchikey": "ZFVMWEVVKGLCIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Bisphenol AF",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.13;1:15:9.74",
        "pkb": "1:7:-5.55;1:15:-5.55",
        "smiles": "Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Butoxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Butoxyphenol",
            "KEGG: C14351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.73,
        "deltagerr": 1.16,
        "formula": "C10H14O2",
        "id": "cpd10050",
        "inchikey": "MBGGFXOXUIDRJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "4-Butoxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.93",
        "pkb": "1:4:-4.83;1:10:-5.89",
        "smiles": "CCCCOc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Bromo-2-naphthol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Bromo-2-naphthol",
            "KEGG: C14352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.3,
        "deltagerr": 1.82,
        "formula": "C10H7BrO",
        "id": "cpd10051",
        "inchikey": "YLDFTMJPQJXGSS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "6-Bromo-2-naphthol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.78",
        "pkb": "1:11:-5.50",
        "smiles": "Oc1ccc2cc(Br)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chlorobiphenyl; 2-Monochlorobiphenyl; PCB 1",
            "KEGG: C14353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.74,
        "deltagerr": 1.01,
        "formula": "C12H9Cl",
        "id": "cpd10052",
        "inchikey": "LAXBNTIAOJWAOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "2-Chlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccccc1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dichlorobiphenyl; PCB 9",
            "KEGG: C14354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.49,
        "deltagerr": 0.86,
        "formula": "C12H8Cl2",
        "id": "cpd10053",
        "inchikey": "KKQWHYGECTYFIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "2,5-Dichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cl)c(-c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichlorobiphenyl; PCB 10",
            "KEGG: C14355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.49,
        "deltagerr": 0.86,
        "formula": "C12H8Cl2",
        "id": "cpd10054",
        "inchikey": "IYZWUWBAFUBNCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "2,6-Dichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cccc(Cl)c1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichlorobiphenyl; PCB 14",
            "KEGG: C14356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.49,
        "deltagerr": 0.86,
        "formula": "C12H8Cl2",
        "id": "cpd10055",
        "inchikey": "QHZSDTDMQZPUKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "3,5-Dichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)cc(-c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4-Trichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4-Trichlorobiphenyl; PCB 21",
            "KEGG: C14357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.25,
        "deltagerr": 0.75,
        "formula": "C12H7Cl3",
        "id": "cpd10056",
        "inchikey": "IUYHQGMDSZOPDZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2,3,4-Trichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccccc2)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3',5-Trichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3',5-Trichlorobiphenyl; PCB 26",
            "KEGG: C14358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.25,
        "deltagerr": 0.75,
        "formula": "C12H7Cl3",
        "id": "cpd10057",
        "inchikey": "ONNCPBRWFSKDMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2,3',5-Trichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cccc(-c2cc(Cl)ccc2Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,6-Trichlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,6-Trichlorobiphenyl; PCB 24",
            "KEGG: C14359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.25,
        "deltagerr": 0.75,
        "formula": "C12H7Cl3",
        "id": "cpd10058",
        "inchikey": "LVROLHVSYNLFBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2,3,6-Trichlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cl)c(-c2ccccc2)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,5-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,5-Tetrachlorobiphenyl; PCB 48",
            "KEGG: C14360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd10059",
        "inchikey": "XBTHILIDLBPRPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,2',4,5-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(-c2ccccc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,4'-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,4'-Tetrachlorobiphenyl; PCB 60",
            "KEGG: C14361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd10060",
        "inchikey": "XLDBTRJKXLKYTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,3,4,4'-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,5-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,5-Tetrachlorobiphenyl; PCB 61",
            "KEGG: C14362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd10061",
        "inchikey": "HLQDGCWIOSOMDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,3,4,5-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5,6-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-Tetrachlorobiphenyl; PCB 65",
            "KEGG: C14363"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd10062",
        "inchikey": "BLAYIQLVUNIICD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,3,5,6-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,4',6-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,4',6-Tetrachlorobiphenyl; PCB 75",
            "KEGG: C14364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd10063",
        "inchikey": "RZFZBHKDGHISSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "2,4,4',6-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,3',4,5-Pentachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,3',4,5-Pentachlorobiphenyl; PCB 106",
            "KEGG: C14365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.76,
        "deltagerr": 0.73,
        "formula": "C12H5Cl5",
        "id": "cpd10064",
        "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,3,3',4,5-Pentachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,5,6-Pentachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,5,6-Pentachlorobiphenyl; PCB 116",
            "KEGG: C14366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.76,
        "deltagerr": 0.73,
        "formula": "C12H5Cl5",
        "id": "cpd10065",
        "inchikey": "GGMPTLAAIUQMIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,3,4,5,6-Pentachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3',5,5'-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3',5,5'-Hexachlorobiphenyl; PCB 133",
            "KEGG: C14367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd10066",
        "inchikey": "AJKLKINFZLWHQE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2,2',3,3',5,5'-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Decachlorobiphenyl; PCB 209",
            "KEGG: C14368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.54,
        "deltagerr": 1.56,
        "formula": "C12Cl10",
        "id": "cpd10067",
        "inchikey": "ONXPZLFXDMAPRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Decachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1c(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3',6,6'-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3',6,6'-Hexachlorobiphenyl; PCB 136",
            "KEGG: C14369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd10068",
        "inchikey": "FZFUUSROAHKTTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2,2',3,3',6,6'-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dichloro-6-phenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichloro-6-phenylphenol; 2-Hydroxy-3,5-dichlorobiphenyl; 3,5-Dichloro-2-hydroxybiphenyl",
            "KEGG: C14370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.78,
        "deltagerr": 0.85,
        "formula": "C12H8Cl2O",
        "id": "cpd10069",
        "inchikey": "AFXPPGXJWHJULD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2,4-Dichloro-6-phenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.20",
        "pkb": "1:13:-7.13",
        "smiles": "Oc1c(Cl)cc(Cl)cc1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichloro-4-hydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichloro-4-hydroxybiphenyl; 4-Hydroxy-3,5-dichlorobiphenyl",
            "KEGG: C14371"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 66.23,
        "deltagerr": 2.36,
        "formula": "C12H7Cl2O",
        "id": "cpd10070",
        "inchikey": "HHFXDKAXCKUSIV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "3,5-Dichloro-4-hydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:6.42",
        "pkb": "1:15:-7.50",
        "smiles": "[O-]c1c(Cl)cc(-c2ccccc2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl; 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl",
            "KEGG: C14372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.48,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10071",
        "inchikey": "YIRXIYMPZUSPOV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.47",
        "pkb": "1:18:-6.38",
        "smiles": "Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3',4',5'-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3',4',5'-Pentachloro-4-biphenylol; 4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl",
            "KEGG: C14373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.49,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10072",
        "inchikey": "OYJXPELCPNFWNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2,2',3',4',5'-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.64",
        "pkb": "1:18:-6.31",
        "smiles": "Oc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3',4',6'-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3',4',6'-Pentachloro-4-biphenylol; 4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl",
            "KEGG: C14374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.49,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10073",
        "inchikey": "BFEKLMSBXGRXSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2,2',3',4',6'-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.52",
        "pkb": "1:17:-6.32",
        "smiles": "Oc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3',5',6'-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3',5',6'-Pentachloro-4-biphenylol; 4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl",
            "KEGG: C14375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.48,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10074",
        "inchikey": "OAQUWXNGKQXRIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2,2',3',5',6'-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:8.49",
        "pkb": "1:16:-6.32",
        "smiles": "Oc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4',6'-Tetrachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4',6'-Tetrachloro-4-biphenylol; 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl",
            "KEGG: C14376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.73,
        "deltagerr": 0.79,
        "formula": "C12H6Cl4O",
        "id": "cpd10075",
        "inchikey": "QNOGRXAVIRHWCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2,2',4',6'-Tetrachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.54",
        "pkb": "1:17:-6.31",
        "smiles": "Oc1ccc(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,3',4',5-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,3',4',5'-Pentachloro-4-biphenylol; 4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl; 4-Hydroxy-PCB 106",
            "KEGG: C14377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.33,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10076",
        "inchikey": "CGAILIYIKMFHPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2,3,3',4',5-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:7.71",
        "pkb": "1:15:-6.74",
        "smiles": "Oc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3,3',4',6'-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,3',4',6'-Pentachloro-4-biphenylol; 4-Hydroxy-2',3,3',4',6'-pentachlorobiphenyl",
            "KEGG: C14378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.29,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10077",
        "inchikey": "QLPPOBFMEBKBOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2',3,3',4',6'-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:7.60",
        "pkb": "1:15:-6.75",
        "smiles": "Oc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3,3',5',6'-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,3',5',6'-Pentachloro-4-biphenylol; 4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl",
            "KEGG: C14379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.27,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10078",
        "inchikey": "VQCLALDVRKEBBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2',3,3',5',6'-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.57",
        "pkb": "1:14:-6.75",
        "smiles": "Oc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3,4',6'-Tetrachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,4',6'-Tetrachloro-4-biphenylol; 4-Hydroxy-2',3,4',6'-tetrachlorobiphenyl",
            "KEGG: C14380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.53,
        "deltagerr": 0.79,
        "formula": "C12H6Cl4O",
        "id": "cpd10079",
        "inchikey": "WWRVCWDZLRVHCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2',3,4',6'-Tetrachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.61",
        "pkb": "1:14:-6.75",
        "smiles": "Oc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,4',5,5',6-Heptachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,4',5,5',6-Heptachloro-4-biphenylol; 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl; 4-Hydroxy-PCB 187",
            "KEGG: C14382"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.92,
        "deltagerr": 2.49,
        "formula": "C12H2Cl7O",
        "id": "cpd10081",
        "inchikey": "RPXRFGDJHIVRSM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "2,2',3,4',5,5',6-Heptachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.31",
        "pkb": "1:13:-8.16",
        "smiles": "[O-]c1c(Cl)c(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Ketoestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Ketoestradiol; 16-Oxo-17beta-estradiol",
            "KEGG: C14383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.82,
        "deltagerr": 4.26,
        "formula": "C18H22O3",
        "id": "cpd10082",
        "inchikey": "KJDGFQJCHFJTRH-YONAWACDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "16-Ketoestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:12.97;1:21:10.33",
        "pkb": "1:19:-3.69;1:20:-7.96;1:21:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[b]fluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Benzofluorene; Benzo[b]fluorene",
            "KEGG: C14384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 196.48,
        "deltagerr": 4.08,
        "formula": "C17H12",
        "id": "cpd10083",
        "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Benzo[b]fluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.98",
        "pkb": "",
        "smiles": "c1ccc2c(c1)Cc1cc3ccccc3cc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Ethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-ethyl-2-hydroxybenzene; 1-hydroxy-2-ethylbenzene; 2-Ethylphenol; 2-ethylphenol; Phlorol; o-Ethylphenol; o-ethylphenol; phenol, 2-ethyl-; phenol, o-ethyl-",
            "KEGG: C14385",
            "MetaCyc: CPD-14170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.0,
        "deltagerr": 0.68,
        "formula": "C8H10O",
        "id": "cpd10084",
        "inchikey": "IXQGCWUGDFDQMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "o-Ethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.31",
        "pkb": "1:7:-5.47",
        "smiles": "CCc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethylphenol",
            "KEGG: C14386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.0,
        "deltagerr": 0.68,
        "formula": "C8H10O",
        "id": "cpd10085",
        "inchikey": "HMNKTRSOROOSPP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "3-Ethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.11",
        "pkb": "1:7:-5.48",
        "smiles": "CCc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sumithrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenothrin; Sumithrin",
            "KEGG: C14387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 229.93,
        "deltagerr": 2.08,
        "formula": "C23H26O3",
        "id": "cpd10086",
        "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Sumithrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.10;1:20:-3.69",
        "smiles": "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Permethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Permethrin",
            "KEGG: C14388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.84,
        "deltagerr": 2.03,
        "formula": "C21H20Cl2O3",
        "id": "cpd10087",
        "inchikey": "RLLPVAHGXHCWKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Permethrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.10;1:20:-3.69",
        "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monohydroxymethoxychlor",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane; Monohydroxymethoxychlor",
            "KEGG: C14389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.63,
        "deltagerr": 1.58,
        "formula": "C15H13Cl3O2",
        "id": "cpd10088",
        "inchikey": "BUZUQNXGKRJIJT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Monohydroxymethoxychlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.93",
        "pkb": "1:15:-4.82;1:16:-5.48",
        "smiles": "COc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hpal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-heptanal; Heptanal; enanthal; heptaldehyde; heptanal; n-Heptaldehyde",
            "AraCyc: CPD-7620",
            "BiGG: hpal",
            "BrachyCyc: CPD-7620",
            "KEGG: C14390",
            "MetaCyc: CPD-7620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.2,
        "deltagerr": 0.51,
        "formula": "C7H14O",
        "id": "cpd10089",
        "inchikey": "FXHGMKSSBGDXIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Heptanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.93",
        "pkb": "1:1:-6.94",
        "smiles": "CCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethylstilbestrol dimethyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1,1'-(1,2-Diethyl-1,2-ethenediyl)bis(4-methoxybenzene); Diethylstilbestrol dimethyl ether",
            "KEGG: C14391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 234.15,
        "deltagerr": 2.31,
        "formula": "C20H24O2",
        "id": "cpd10090",
        "inchikey": "VQOAQMIKPYNCMV-FMQUCBEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Diethylstilbestrol dimethyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-4.52;1:20:-5.13",
        "smiles": "CC/C(=C(/CC)c1ccc(OC)cc1)c1ccc(OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Equilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Equilin",
            "KEGG: C14392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.4,
        "deltagerr": 3.98,
        "formula": "C18H20O2",
        "id": "cpd10091",
        "inchikey": "WKRLQDKEXYKHJB-HFTRVMKXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Equilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.41",
        "pkb": "1:19:-7.48;1:20:-5.97",
        "smiles": "C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzylparaben",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl 4-hydroxybenzoate; Benzyl parahydroxybenzoate; Benzylparaben",
            "KEGG: C14393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.35,
        "deltagerr": 1.23,
        "formula": "C14H12O3",
        "id": "cpd10092",
        "inchikey": "MOZDKDIOPSPTBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Benzylparaben",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.50",
        "pkb": "1:11:-6.89;1:17:-6.06",
        "smiles": "O=C(OCc1ccccc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-nitrobenzene; 4-Nitrotoluene; 4-nitrotoluene; 4NT",
            "KEGG: C14394",
            "MetaCyc: CPD-701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO2",
        "id": "cpd10093",
        "inchikey": "ZPTVNYMJQHSSEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "4-Nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Phenylpropene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-1-phenylethylene; 2-Phenylpropene; alpha-Methylstyrene",
            "KEGG: C14395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.54,
        "deltagerr": 0.74,
        "formula": "C9H10",
        "id": "cpd10094",
        "inchikey": "XYLMUPLGERFSHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "2-Phenylpropene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cumene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-Methylethyl)benzene; (1-methylethyl)benzene; 2-Phenylpropane; 2-phenylpropane; Cumene; Isopropylbenzene; cumene; isopropylbenzene",
            "EcoCyc: CPD0-2360",
            "KEGG: C14396",
            "MetaCyc: CPD0-2360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.93,
        "deltagerr": 0.7,
        "formula": "C9H12",
        "id": "cpd10095",
        "inchikey": "RWGFKTVRMDUZSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Cumene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinitrochlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2,4-dinitrobenzene; 1-chloro-2,4-dinitrobenzene; CDNB; Dinitrochlorobenzene",
            "AraCyc: 1-CHLORO-24-DINITROBENZENE",
            "BrachyCyc: 1-CHLORO-24-DINITROBENZENE",
            "ChlamyCyc: 1-CHLORO-24-DINITROBENZENE",
            "KEGG: C14397",
            "MetaCyc: 1-CHLORO-24-DINITROBENZENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3ClN2O4",
        "id": "cpd10096",
        "inchikey": "VYZAHLCBVHPDDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Dinitrochlorobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.20",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylenethiourea",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Mercaptoimidazoline; Ethylenethiourea",
            "KEGG: C14398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6N2S",
        "id": "cpd10097",
        "inchikey": "PDQAZBWRQCGBEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Ethylenethiourea",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.36;1:4:18.11",
        "pkb": "",
        "smiles": "S=C1NCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dichloro-2-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dichloro-2-propanol",
            "KEGG: C14399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.89,
        "deltagerr": 0.79,
        "formula": "C3H6Cl2O",
        "id": "cpd10098",
        "inchikey": "DEWLEGDTCGBNGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "1,3-Dichloro-2-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.58",
        "pkb": "1:6:-3.42",
        "smiles": "OC(CCl)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-Trichloropropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-Trichloropropane",
            "KEGG: C14400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.67,
        "deltagerr": 0.71,
        "formula": "C3H5Cl3",
        "id": "cpd10099",
        "inchikey": "CFXQEHVMCRXUSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "1,2,3-Trichloropropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCC(Cl)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Diaminotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diaminotoluene",
            "KEGG: C14401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 131.69,
        "deltagerr": 1.22,
        "formula": "C7H10N2",
        "id": "cpd10100",
        "inchikey": "VOZKAJLKRJDJLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "2,4-Diaminotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:2.91;1:9:5.58",
        "smiles": "Cc1ccc(N)cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Phenylenediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diaminobenzene; 1,2-benzenediamine; 2-Phenylene diamine; 2-aminoaniline; o-Phenylenediamine; o-benzenediamine; o-diaminobenzene; o-phenylenediamine; orthamine",
            "KEGG: C14402",
            "MetaCyc: CPD-9107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.05,
        "deltagerr": 1.23,
        "formula": "C6H8N2",
        "id": "cpd10101",
        "inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "o-Phenylenediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.74;1:8:0.56",
        "smiles": "Nc1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Toluidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminotoluene; 2-methylaniline; o-Toluidine; ortho-Toluidine",
            "KEGG: C14403",
            "MetaCyc: CPD-18953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.39,
        "deltagerr": 0.73,
        "formula": "C7H9N",
        "id": "cpd10102",
        "inchikey": "RNVCVTLRINQCPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "o-Toluidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:4.48",
        "smiles": "Cc1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-DB",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-DB; 4-(2,4-Dichlorophenoxy)butyric acid",
            "KEGG: C14404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -12.76,
        "deltagerr": 0.92,
        "formula": "C10H9Cl2O3",
        "id": "cpd10103",
        "inchikey": "YIVXMZJTEQBPQO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "2,4-DB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:3.58",
        "pkb": "1:7:-4.89",
        "smiles": "O=C([O-])CCCOc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Phenyl-1-naphthylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Phenyl-1-naphthylamine",
            "KEGG: C14405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 219.04,
        "deltagerr": 1.73,
        "formula": "C16H13N",
        "id": "cpd10104",
        "inchikey": "XQVWYOYUZDUNRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "N-Phenyl-1-naphthylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.74",
        "pkb": "1:7:0.34",
        "smiles": "c1ccc(Nc2cccc3ccccc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Nitrofluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitrofluoranthene",
            "KEGG: C14406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H9NO2",
        "id": "cpd10105",
        "inchikey": "PIHGQKMEAMSUNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "3-Nitrofluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloronitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2-nitrobenzene; 1-chloro-2-nitrobenzene; 2-Chloronitrobenzene; 2-chloronitrobenzene",
            "KEGG: C14407",
            "MetaCyc: CPD-18106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4ClNO2",
        "id": "cpd10106",
        "inchikey": "BFCFYVKQTRLZHA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "2-Chloronitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-Trichlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-TCB; 1,2,3-Trichlorobenzene; 1,2,3-trichlorobenzene",
            "KEGG: C14408",
            "MetaCyc: CPD-10627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.34,
        "deltagerr": 0.71,
        "formula": "C6H3Cl3",
        "id": "cpd10107",
        "inchikey": "RELMFMZEBKVZJC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "1,2,3-Trichlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cccc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzofuran-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxydibenzofuran; Dibenzofuran-2-ol",
            "KEGG: C14409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.51,
        "deltagerr": 2.82,
        "formula": "C12H8O2",
        "id": "cpd10108",
        "inchikey": "HGIDRHWWNZRUEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Dibenzofuran-2-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.34",
        "pkb": "1:7:-2.96;1:14:-5.52",
        "smiles": "Oc1ccc2oc3ccccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenbenzamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenbenzamine hydrochloride",
            "KEGG: C14410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.66,
        "deltagerr": 2.28,
        "formula": "C17H23ClN2",
        "id": "cpd10109",
        "inchikey": "AJCNOWKYMZKMFV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Phenbenzamine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:3:0.90;1:6:8.90",
        "smiles": "C[NH+](C)CCN(Cc1ccccc1)c1ccccc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicyclopentadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicyclopentadiene",
            "KEGG: C14411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12",
        "id": "cpd10110",
        "inchikey": "HECLRDQVFMWTQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Dicyclopentadiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1=CC2C3C=CC(C3)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Toluenesulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Toluenesulfonamide",
            "KEGG: C14412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9NO2S",
        "id": "cpd10111",
        "inchikey": "LMYRWZFENFIFIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "4-Toluenesulfonamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.46",
        "pkb": "",
        "smiles": "Cc1ccc(S(N)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triphenyltin chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Triphenyltin chloride",
            "KEGG: C14413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H15ClSn",
        "id": "cpd10112",
        "inchikey": "NJVOZLGKTAPUTQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Triphenyltin chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AI3-23606",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitrofuran; AI3-23606; Nitrofuran",
            "KEGG: C14414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3NO3",
        "id": "cpd10113",
        "inchikey": "FUBFWTUFPGFHOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "AI3-23606",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-3.27",
        "smiles": "O=[N+]([O-])c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiourea",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-thiopseudourea; 2-thiourea; THU; Thiourea; beta-thiopseudourea; pseudothiourea; sulfourea; thiocarbamide; thiocarbonic acid diamide; thiourea",
            "EcoCyc: CPD-3741",
            "KEGG: C14415",
            "MetaCyc: CPD-3741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.84,
        "deltagerr": 3.19,
        "formula": "CH4N2S",
        "id": "cpd10114",
        "inchikey": "UMGDCJDMYOKAJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "Thiourea",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.22;1:3:18.74",
        "pkb": "",
        "smiles": "NC(N)=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trp-P-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-1-methyl-5H-pyrido[4,3-b]indole; Trp-P-2",
            "KEGG: C14416"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 198.95,
        "deltagerr": 2.28,
        "formula": "C12H12N3",
        "id": "cpd10115",
        "inchikey": "LKKMLIBUAXYLOY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Trp-P-2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.09",
        "pkb": "1:11:9.69;1:14:-9.54",
        "smiles": "Cc1[nH+]c(N)cc2[nH]c3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Anthramine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoanthracene; 2-Anthramine",
            "KEGG: C14417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.12,
        "deltagerr": 2.74,
        "formula": "C14H11N",
        "id": "cpd10116",
        "inchikey": "YCSBALJAGZKWFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "2-Anthramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:4.25",
        "smiles": "Nc1ccc2cc3ccccc3cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitrophenol; 3-nitrophenol; m-Hydroxynitrobenzene; m-nitrophenol",
            "KEGG: C14418",
            "MetaCyc: CPD-9127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5NO3",
        "id": "cpd10117",
        "inchikey": "RTZZCYNQPHTPPL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "3-Nitrophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:7.89",
        "pkb": "1:7:-6.10",
        "smiles": "O=[N+]([O-])c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-DCA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-DCA; 2,4-Dichloroaniline",
            "KEGG: C14419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.25,
        "deltagerr": 0.65,
        "formula": "C6H5Cl2N",
        "id": "cpd10118",
        "inchikey": "KQCMTOWTPBNWDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "2,4-DCA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:1.98",
        "smiles": "Nc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylmercapto-3-methylphenyl dimethyl thiophosphate; Fenthion; MPP",
            "KEGG: C14420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15O3PS2",
        "id": "cpd10119",
        "inchikey": "PNVJTZOFSHSLTO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "MPP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1ccc(SC)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitropyrene",
            "KEGG: C14421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H9NO2",
        "id": "cpd10120",
        "inchikey": "ALRLPDGCPYIVHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "1-Nitropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NDEA",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethylnitrosamine; N-Nitrosodiethylamine; NDEA",
            "KEGG: C14422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10N2O",
        "id": "cpd10121",
        "inchikey": "WBNQDOYYEUMPFS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "NDEA",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:3.32",
        "smiles": "CCN(CC)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-Dinitropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Dinitropyrene",
            "KEGG: C14423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8N2O4",
        "id": "cpd10122",
        "inchikey": "BLYXNIHKOMELAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "1,8-Dinitropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Dinitropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Dinitropyrene",
            "KEGG: C14424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8N2O4",
        "id": "cpd10123",
        "inchikey": "GUXACCKTQWVTLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "1,6-Dinitropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BPMC",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-sec-Butylphenyl N-methylcarbamate; BPMC; Fenobucarb",
            "KEGG: C14425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.73,
        "deltagerr": 1.19,
        "formula": "C12H17NO2",
        "id": "cpd10124",
        "inchikey": "DIRFUJHNVNOBMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "BPMC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.77",
        "pkb": "",
        "smiles": "CCC(C)c1ccccc1OC(=O)NC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acephate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acephate; O,S-Dimethylacetylphosphoroamidothioate",
            "KEGG: C14426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10NO3PS",
        "id": "cpd10125",
        "inchikey": "YASYVMFAVPKPKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Acephate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.54",
        "pkb": "1:10:-8.57",
        "smiles": "COP(=O)(NC(C)=O)SC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diflubenzuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Diflubenzuron; N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide",
            "KEGG: C14427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.77,
        "deltagerr": 2.24,
        "formula": "C14H9ClF2N2O2",
        "id": "cpd10126",
        "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Diflubenzuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.36;1:16:9.05",
        "pkb": "1:17:-8.93",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiobencarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Benthiocarb; S-4-Chlorobenzyl diethylthiocarbamate; Thiobencarb",
            "KEGG: C14428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.07,
        "deltagerr": 2.01,
        "formula": "C12H16ClNOS",
        "id": "cpd10127",
        "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Thiobencarb",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCN(CC)C(=O)SCc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenthoate; Phenthoate",
            "KEGG: C14429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17O4PS2",
        "id": "cpd10128",
        "inchikey": "XAMUDJHXFNRLCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Fenthoate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-7.26",
        "smiles": "CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichlorvos",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dichloroethenyl dimethyl phosphate; DDVP; Dichlorvos; dichlorvos; dimethyl 2,2-dichlorovinylphosphate",
            "KEGG: C14430",
            "MetaCyc: CPD-10185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7Cl2O4P",
        "id": "cpd10129",
        "inchikey": "OEBRKCOSUFCWJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Dichlorvos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-9.14",
        "smiles": "COP(=O)(OC)OC=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methidathion",
        "abstract_compound": null,
        "aliases": [
            "Name: Methidathion",
            "KEGG: C14431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N2O4PS3",
        "id": "cpd10130",
        "inchikey": "MEBQXILRKZHVCX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Methidathion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-5.15",
        "smiles": "COc1nn(CSP(=S)(OC)OC)c(=O)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiophanate-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene; Thiophanate-methyl",
            "KEGG: C14432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14N4O4S2",
        "id": "cpd10131",
        "inchikey": "QGHREAKMXXNCOA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Thiophanate-methyl",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.70;1:8:14.37;1:12:7.80;1:17:8.40",
        "pkb": "",
        "smiles": "COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bendiocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; Bendiocarb",
            "KEGG: C14433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.8,
        "deltagerr": 2.42,
        "formula": "C11H13NO4",
        "id": "cpd10132",
        "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Bendiocarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.76",
        "pkb": "1:11:-5.69;1:13:-4.81",
        "smiles": "CNC(=O)Oc1cccc2c1OC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EPN",
        "abstract_compound": null,
        "aliases": [
            "Name: EPN; O-Ethyl O-p-nitrophenyl phenylphosphonothioate",
            "KEGG: C14434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14NO4PS",
        "id": "cpd10133",
        "inchikey": "AIGRXSNSLVJMEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "EPN",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Benzpyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzpyrene; Benzo[e]pyrene",
            "KEGG: C14435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd10134",
        "inchikey": "TXVHTIQJNYSSKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "1,2-Benzpyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)c1cccc3ccc4cccc2c4c31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EDDP",
        "abstract_compound": null,
        "aliases": [
            "Name: EDDP; Edifenphos; O-Ethyl-S,S-diphenyl dithiophosphate",
            "KEGG: C14436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H15O2PS2",
        "id": "cpd10135",
        "inchikey": "AWZOLILCOUMRDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "EDDP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-7.57",
        "smiles": "CCOP(=O)(Sc1ccccc1)Sc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Captax",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-MBT; 2-Mercaptobenzothiazole; 2-mercaptobenzothiazole; Captax",
            "KEGG: C14437",
            "MetaCyc: CPD-8766",
            "PlantCyc: CPD-8766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.16,
        "deltagerr": 1.81,
        "formula": "C7H5NS2",
        "id": "cpd10136",
        "inchikey": "YXIWHUQXZSMYRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Captax",
        "notes": [
            "GC"
        ],
        "pka": "1:10:7.46",
        "pkb": "1:9:1.26",
        "smiles": "Sc1nc2ccccc2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Captan",
        "abstract_compound": null,
        "aliases": [
            "Name: Captan",
            "KEGG: C14438"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.68,
        "deltagerr": 2.29,
        "formula": "C9H8Cl3NO2S",
        "id": "cpd10137",
        "inchikey": "LDVVMCZRFWMZSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Captan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.86",
        "pkb": "",
        "smiles": "O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TBP",
        "abstract_compound": null,
        "aliases": [
            "Name: TBP; Tributyl phosphate",
            "KEGG: C14439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H27O4P",
        "id": "cpd10138",
        "inchikey": "STCOOQWBFONSKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "TBP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-9.06",
        "smiles": "CCCCOP(=O)(OCCCC)OCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Dioxane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dioxane; dioxane; p-Dioxane",
            "AraCyc: CPD0-1682",
            "CornCyc: CPD0-1682",
            "EcoCyc: CPD0-1682",
            "KEGG: C14440",
            "MetaCyc: CPD0-1682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.75,
        "deltagerr": 2.43,
        "formula": "C4H8O2",
        "id": "cpd10139",
        "inchikey": "RYHBNJHYFVUHQT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "p-Dioxane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.85;1:6:-4.54",
        "smiles": "C1COCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Ketoestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Ketoestrone; 3-Hydroxy-1,3,5(10)-estratriene-16,17-dione",
            "KEGG: C14441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.8,
        "deltagerr": 4.28,
        "formula": "C18H20O3",
        "id": "cpd10140",
        "inchikey": "ANPHVANSJXDRTP-BSXFFOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "16-Ketoestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.31;1:20:10.33",
        "pkb": "1:19:-8.69;1:20:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MEP",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenitrothion; MEP; O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate; O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate; O,O-dimethyl O-4-nitro-m-tolyl phosphorothioate; fenitrothion",
            "KEGG: C14442",
            "MetaCyc: CPD-8975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12NO5PS",
        "id": "cpd10141",
        "inchikey": "ZNOLGFHPUIJIMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "MEP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Tolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Dimethyl-4,4'-diaminobiphenyl; 3,3'-Dimethylbenzidine; o-Tolidine",
            "KEGG: C14443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.91,
        "deltagerr": 1.65,
        "formula": "C14H16N2",
        "id": "cpd10142",
        "inchikey": "NUIURNJTPRWVAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "o-Tolidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:4.58;1:14:3.55",
        "smiles": "Cc1cc(-c2ccc(N)c(C)c2)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminoanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoanthraquinone",
            "KEGG: C14444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.5,
        "deltagerr": 3.56,
        "formula": "C14H9NO2",
        "id": "cpd10143",
        "inchikey": "XOGPDSATLSAZEK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "2-Aminoanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-8.50;1:11:-9.36;1:17:2.04",
        "smiles": "Nc1ccc2c(c1)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tris(2-chloroethyl)phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tris(2-chloroethyl)phosphate",
            "KEGG: C14445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12Cl3O4P",
        "id": "cpd10144",
        "inchikey": "HQUQLFOMPYWACS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Tris(2-chloroethyl)phosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-9.06",
        "smiles": "O=P(OCCCl)(OCCCl)OCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tris(butoxyethyl)phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tris(2-butoxyethyl) phosphate; Tris(butoxyethyl)phosphate",
            "KEGG: C14446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H39O7P",
        "id": "cpd10145",
        "inchikey": "WTLBZVNBAKMVDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Tris(butoxyethyl)phosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-9.09;1:8:-3.66;1:13:-4.14;1:14:-4.62",
        "smiles": "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Picoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylpyridine; 2-Picoline",
            "KEGG: C14447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.7,
        "deltagerr": 0.72,
        "formula": "C6H7N",
        "id": "cpd10146",
        "inchikey": "BSKHPKMHTQYZBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 93.0,
        "name": "2-Picoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:5.81",
        "smiles": "Cc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyoxal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Ethanedione; 1,2-ethanedione; Glyoxal; Oxalaldehyde; glyoxal; oxalaldehyde",
            "EcoCyc: CPD-8887",
            "KEGG: C14448",
            "MetaCyc: CPD-8887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.37,
        "deltagerr": 0.26,
        "formula": "C2H2O2",
        "id": "cpd10147",
        "inchikey": "LEQAOMBKQFMDFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Glyoxal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-7.77",
        "smiles": "O=CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epichlorohydrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2,3-epoxypropane; 2-(chloromethyl)oxirane; 3-chloro-1,2-propylene oxide; Epichlorohydrin; epichlorhydrin",
            "KEGG: C14449",
            "MetaCyc: CPD-19052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.58,
        "deltagerr": 1.0,
        "formula": "C3H5ClO",
        "id": "cpd10148",
        "inchikey": "BRLQWZUYTZBJKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "Epichlorohydrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-4.19",
        "smiles": "ClCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloroaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-4-chlorobenzene; 4-Chloroaniline",
            "KEGG: C14450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.5,
        "deltagerr": 0.68,
        "formula": "C6H6ClN",
        "id": "cpd10149",
        "inchikey": "QSNSCYSYFYORTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "4-Chloroaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:3.49",
        "smiles": "Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorotoluene; 4-chlorotoluene",
            "KEGG: C14451",
            "MetaCyc: CPD-7697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.84,
        "deltagerr": 0.45,
        "formula": "C7H7Cl",
        "id": "cpd10150",
        "inchikey": "NPDACUSDTOMAMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "4-Chlorotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morpholine",
        "abstract_compound": null,
        "aliases": [
            "Name: Morpholine; Tetrahydro-1,4-oxazine; morpholine; tetrahydro-14-iso-xazine",
            "KEGG: C14452",
            "MetaCyc: MORPHOLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 73.9,
        "deltagerr": 2.15,
        "formula": "C4H10NO",
        "id": "cpd10151",
        "inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Morpholine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:8.51;1:6:-8.16",
        "smiles": "C1COCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Bromophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromophenol; 4-bromophenol",
            "KEGG: C14453",
            "MetaCyc: CPD-18749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.61,
        "deltagerr": 1.14,
        "formula": "C6H5BrO",
        "id": "cpd10152",
        "inchikey": "GZFGOTFRPZRKDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "4-Bromophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.09",
        "pkb": "1:7:-6.26",
        "smiles": "Oc1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Tribromophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Tribromophenol; 2,4,6-tribromophenol",
            "KEGG: C14454",
            "MetaCyc: CPD-20551"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -1.53,
        "deltagerr": 4.02,
        "formula": "C6H2Br3O",
        "id": "cpd10153",
        "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "2,4,6-Tribromophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:6.34",
        "pkb": "1:7:-7.71",
        "smiles": "[O-]c1c(Br)cc(Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Ethylaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Ethylaniline; N-Ethylbenzenamine",
            "KEGG: C14455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.6,
        "deltagerr": 0.88,
        "formula": "C8H11N",
        "id": "cpd10154",
        "inchikey": "OJGMBLNIHDZDGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "N-Ethylaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.91",
        "smiles": "CCNc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloronitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-4-nitrobenzene; 1-chloro-4-nitrobenzene; 4-Chloronitrobenzene; 4-chloronitrobenzene",
            "KEGG: C14456",
            "MetaCyc: CPD-9154"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4ClNO2",
        "id": "cpd10155",
        "inchikey": "CZGCEKJOLUNIFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "4-Chloronitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Simetryn",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine; Simetryn",
            "KEGG: C14457"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.92,
        "deltagerr": 2.33,
        "formula": "C8H16N5S",
        "id": "cpd10156",
        "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Simetryn",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.91;1:9:16.19",
        "pkb": "1:2:-6.83;1:3:0.49;1:4:-8.20;1:8:6.77;1:9:-8.20",
        "smiles": "CCNc1nc(NCC)[nH+]c(SC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrogenistein",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5,7-Trihydroxyisoflavan-4-one; Dihydrogenistein",
            "KEGG: C14458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.56,
        "deltagerr": 2.69,
        "formula": "C15H12O5",
        "id": "cpd10157",
        "inchikey": "UQGVUYNHDKMLSE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Dihydrogenistein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.03;1:17:9.79;1:19:9.20;1:20:7.84",
        "pkb": "1:10:-4.92;1:17:-5.96;1:18:-8.02;1:19:-5.06;1:20:-6.38",
        "smiles": "O=C1c2c(O)cc(O)cc2OCC1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxybenzo[a]pyrene",
            "KEGG: C14459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10158",
        "inchikey": "KAXJMEFTXJWMLE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "2-Hydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.61",
        "pkb": "1:21:-5.51",
        "smiles": "Oc1cc2ccc3cc4ccccc4c4ccc(c1)c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoren-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyfluorene; Fluoren-2-ol",
            "KEGG: C14460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.55,
        "deltagerr": 3.11,
        "formula": "C13H10O",
        "id": "cpd10159",
        "inchikey": "ZDOIAPGLORMKTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Fluoren-2-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.94;1:14:9.92",
        "pkb": "1:14:-5.49",
        "smiles": "Oc1ccc2c(c1)Cc1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxybenzo[a]pyrene",
            "KEGG: C14461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10160",
        "inchikey": "SPUUWWRWIAEPDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "3-Hydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.50",
        "pkb": "1:21:-5.60",
        "smiles": "Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dichlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dichlorophenol",
            "KEGG: C14462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.65,
        "deltagerr": 0.58,
        "formula": "C6H4Cl2O",
        "id": "cpd10161",
        "inchikey": "WDNBURPWRNALGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "3,4-Dichlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.36",
        "pkb": "1:7:-6.60",
        "smiles": "Oc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-Hydroxy-3-methyl-2-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxy-3-methyl-2-oxopentanoate; (R)-3-hydroxy-3-methyl-2-oxopentanoate",
            "AlgaGEM: S__40_R_41__45_3_45_Hydroxy_45_3_45_methyl_45_2_45_oxopentanoate_c",
            "AraGEM: S__40_R_41__45_3_45_Hydroxy_45_3_45_methyl_45_2_45_oxopentanoate_c",
            "JP_Creinhardtii_MSB: M_3hmop_h",
            "KEGG: C14463",
            "MetaCyc: CPD-15104"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.98,
        "deltagerr": 0.41,
        "formula": "C6H9O4",
        "id": "cpd10162",
        "inchikey": "YJVOWRAWFXRESP-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "(R)-3-Hydroxy-3-methyl-2-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.40;1:9:3.16",
        "pkb": "1:5:-3.66",
        "smiles": "CC[C@@](C)(O)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-n-Butylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-n-Butylphenol; p-Hydroxybutylbenzene",
            "KEGG: C14464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.31,
        "deltagerr": 0.75,
        "formula": "C10H14O",
        "id": "cpd10163",
        "inchikey": "CYYZDBDROVLTJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "4-n-Butylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.31",
        "pkb": "1:10:-5.44",
        "smiles": "CCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-n-Hexylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-n-Hexylphenol",
            "KEGG: C14465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.63,
        "deltagerr": 0.85,
        "formula": "C12H18O",
        "id": "cpd10164",
        "inchikey": "SZWBRVPZWJYIHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "4-n-Hexylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.31",
        "pkb": "1:13:-5.44",
        "smiles": "CCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Amylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-n-Pentylphenol; p-Amylphenol",
            "KEGG: C14466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.47,
        "deltagerr": 0.8,
        "formula": "C11H16O",
        "id": "cpd10165",
        "inchikey": "ZNPSUQQXTRRSBM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "p-Amylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.31",
        "pkb": "1:12:-5.44",
        "smiles": "CCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Diphenylcyclobutane",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,2-Diphenylcyclobutane",
            "KEGG: C14467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 225.98,
        "deltagerr": 1.88,
        "formula": "C16H16",
        "id": "cpd10166",
        "inchikey": "AERGGMDNGDDGPI-IYBDPMFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "cis-1,2-Diphenylcyclobutane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc([C@H]2CC[C@H]2c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisopropyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diisopropyl phthalate",
            "KEGG: C14468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.42,
        "deltagerr": 1.24,
        "formula": "C14H18O4",
        "id": "cpd10167",
        "inchikey": "QWDBCIAVABMJPP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Diisopropyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.66;1:12:-7.31",
        "smiles": "CC(C)OC(=O)c1ccccc1C(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Di-n-propylphthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di-n-propylphthalate; Dipropyl phthalate",
            "KEGG: C14469"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.36,
        "deltagerr": 1.15,
        "formula": "C14H18O4",
        "id": "cpd10168",
        "inchikey": "MQHNKCZKNAJROC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Di-n-propylphthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.66;1:12:-7.31",
        "smiles": "CCCOC(=O)c1ccccc1C(=O)OCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylcholanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylcholanthrene",
            "KEGG: C14470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H16",
        "id": "cpd10169",
        "inchikey": "PPQNQXQZIWHJRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "3-Methylcholanthrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4',5,5'-pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4',5,5'-Pentachloro-4-biphenylol; 2,2',4',5,5'-pentachloro-4-biphenylol; 4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl",
            "KEGG: C14471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.99,
        "deltagerr": 0.85,
        "formula": "C12H5Cl5O",
        "id": "cpd10170",
        "inchikey": "AVHHNFHLLZCWFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2,2',4',5,5'-pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.12",
        "pkb": "1:13:-7.08",
        "smiles": "Oc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetra-O-methylscutellarein",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5,6,7-Tetramethoxyflavone; Tetra-O-methylscutellarein",
            "KEGG: C14472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.92,
        "deltagerr": 2.97,
        "formula": "C19H18O6",
        "id": "cpd10171",
        "inchikey": "URSUMOWUGDXZHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Tetra-O-methylscutellarein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-5.07;1:17:-8.18;1:18:-5.44;1:19:-4.28;1:20:-4.72;1:21:-5.89",
        "smiles": "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phthalazin-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1(2H)-Phthalazinone; Phthalazin-1-one; Phthalazone",
            "KEGG: C14473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.83,
        "deltagerr": 1.81,
        "formula": "C8H6N2O",
        "id": "cpd10172",
        "inchikey": "IJAPPYDYQCXOEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Phthalazin-1-one",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.03",
        "pkb": "1:8:-1.07",
        "smiles": "O=c1[nH]ncc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzarone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-3-(4-hydroxybenzoyl)benzofuran; Benzarone",
            "KEGG: C14474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.3,
        "deltagerr": 2.22,
        "formula": "C17H14O3",
        "id": "cpd10173",
        "inchikey": "RFRXIWQYSOIBDI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Benzarone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.80",
        "pkb": "1:9:-7.86;1:12:-2.98;1:20:-6.93",
        "smiles": "CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "U19763",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-7alpha,17-dimethylandrost-4-en-3-one; 7alpha,17alpha-Dimethyltestosterone; Bolasterone; U19763",
            "KEGG: C14475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.3,
        "deltagerr": 6.83,
        "formula": "C21H32O2",
        "id": "cpd10174",
        "inchikey": "IVFYLRMMHVYGJH-VLOLGRDOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "U19763",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.80",
        "pkb": "1:19:-0.53;1:21:-4.84",
        "smiles": "C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthomicrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5-Dihydroxy-6,7,8-trimethoxyflavone; 4',5-dihydroxy-6,7,8-trimethoxyflavone; Xanthomicrol",
            "KEGG: C14476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.05,
        "deltagerr": 2.92,
        "formula": "C18H16O7",
        "id": "cpd10175",
        "inchikey": "SAMBWAJRKKEEOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Xanthomicrol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.91;1:21:8.27",
        "pkb": "1:16:-4.45;1:17:-8.16;1:18:-5.39;1:19:-6.39;1:20:-5.88;1:21:-5.49;1:24:-4.96",
        "smiles": "COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3-Difluoroandrostane-17-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-Difluoro-5alpha-androstan-17beta-yl acetate; 3,3-Difluoroandrostane-17-ol acetate",
            "KEGG: C14477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H32F2O2",
        "id": "cpd10176",
        "inchikey": "BUIQHUBDLNDWCY-RBZZARIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "3,3-Difluoroandrostane-17-ol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:25:-7.00",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Deoxycortisone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Hydroxypregn-4-ene-3,11,20-trione; 21-Deoxycortisone",
            "KEGG: C14478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.99,
        "deltagerr": 6.84,
        "formula": "C21H28O4",
        "id": "cpd10177",
        "inchikey": "PUKLDDOGISCFCP-JSQCKWNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "21-Deoxycortisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.14;1:21:18.74;1:25:12.68",
        "pkb": "1:22:-4.87;1:23:-7.42;1:24:-8.11;1:25:-3.81",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flumethasone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4- diene-3,20-dione; 6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione; Flumethasone",
            "KEGG: C14479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28F2O5",
        "id": "cpd10178",
        "inchikey": "WXURHACBFYSXBI-GQKYHHCASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Flumethasone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.86;1:19:13.46;1:24:12.42;1:28:14.03",
        "pkb": "1:19:-3.39;1:24:-3.90;1:25:-6.99;1:26:-8.57;1:28:-3.33",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Diazouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dioxo-5-diazopyrimidine; 5-Diazouracil",
            "KEGG: C14480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H2N4O2",
        "id": "cpd10179",
        "inchikey": "VEOLNAAQJHGJPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "5-Diazouracil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[N-]=[N+]=C1C=NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-2-acetamidofluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2-acetamidofluorene; 1-Hydroxy-N-2-fluorenylacetamide; N-(1-Hydroxyfluoren-2-yl)-acetamide",
            "KEGG: C14481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.0,
        "deltagerr": 3.19,
        "formula": "C15H13NO2",
        "id": "cpd10180",
        "inchikey": "IQPIBKBOFOVHBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "1-Hydroxy-2-acetamidofluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.19;1:14:15.27;1:18:8.72",
        "pkb": "1:17:-4.50;1:18:-6.22",
        "smiles": "CC(=O)Nc1ccc2c(c1O)Cc1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Pregnen-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxypregn-5-ene; 5-Pregnen-3beta-ol",
            "KEGG: C14482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.47,
        "deltagerr": 6.88,
        "formula": "C21H34O",
        "id": "cpd10181",
        "inchikey": "QWUGXTUSOZVHEM-UZCUGSDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "5-Pregnen-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20",
        "pkb": "1:20:-1.40",
        "smiles": "CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Methylestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Methylestradiol",
            "KEGG: C14483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.86,
        "deltagerr": 4.35,
        "formula": "C19H26O2",
        "id": "cpd10182",
        "inchikey": "JXQJDYXWHSVOEF-GFEQUFNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "17alpha-Methylestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.33",
        "pkb": "1:19:-0.53;1:20:-5.45",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoflupredone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoroprednisolone; Isoflupredone",
            "KEGG: C14484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27FO5",
        "id": "cpd10183",
        "inchikey": "WAIJIHDWAKJCBX-BULBTXNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Isoflupredone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.98;1:24:13.49;1:26:12.55;1:27:14.10",
        "pkb": "1:23:-5.54;1:24:-3.39;1:25:-8.56;1:26:-3.84;1:27:-3.33",
        "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Dihydroequilin",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Dihydroequilin",
            "KEGG: C14485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.16,
        "deltagerr": 3.99,
        "formula": "C18H22O2",
        "id": "cpd10184",
        "inchikey": "NLLMJANWPUQQTA-UBDQQSCGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "17beta-Dihydroequilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.47;1:20:9.41",
        "pkb": "1:19:-0.84;1:20:-5.97",
        "smiles": "C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norethindrone enanthate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one; Norethindrone enanthate; Norethisterone enanthate",
            "KEGG: C14486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.43,
        "deltagerr": 7.23,
        "formula": "C27H38O3",
        "id": "cpd10185",
        "inchikey": "APTGJECXMIKIET-WOSSHHRXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Norethindrone enanthate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.25",
        "pkb": "1:17:-7.09;1:25:-4.73",
        "smiles": "C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethisterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Ethinyl testosterone; 17alpha-Ethynyl-17beta-hydroxyandrost-4-en-3-one; Ethisterone; Progestolets",
            "KEGG: C14487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.64,
        "deltagerr": 8.67,
        "formula": "C21H28O2",
        "id": "cpd10186",
        "inchikey": "CHNXZKVNWQUJIB-CEGNMAFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Ethisterone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.59;1:16:18.52",
        "pkb": "1:7:-1.66;1:22:-4.82",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Fluoroprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Fluoropregn-4-ene-3,20-dione; 21-Fluoroprogesterone",
            "KEGG: C14488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO2",
        "id": "cpd10187",
        "inchikey": "NWJJZHDRVSKTBB-YFWFAHHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "21-Fluoroprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:18.53;1:23:16.32",
        "pkb": "1:20:-4.82;1:22:-8.06",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Norprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Norpregn-4-ene-3,20-dione; 19-Norprogesterone",
            "KEGG: C14489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.4,
        "deltagerr": 4.89,
        "formula": "C20H28O2",
        "id": "cpd10188",
        "inchikey": "NVUUMOOKVFONOM-GPBSYSOESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "19-Norprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.22;1:20:19.43",
        "pkb": "1:21:-4.73;1:22:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stenbolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one; Stenbolone",
            "KEGG: C14490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.22,
        "deltagerr": 7.07,
        "formula": "C20H30O2",
        "id": "cpd10189",
        "inchikey": "GYBGISLVORKLBN-YNZDMMAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Stenbolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38",
        "pkb": "1:19:-0.88;1:20:-4.84",
        "smiles": "CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Normethandrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Methyl-19-nortestosterone; Methylestrenolone; Normethandrolone; Normethandrone",
            "KEGG: C14491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.17,
        "deltagerr": 4.9,
        "formula": "C19H28O2",
        "id": "cpd10190",
        "inchikey": "ZXSWTMLNIIZPET-ZOFHRBRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Normethandrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.25",
        "pkb": "1:19:-0.53;1:20:-4.73",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NM 394",
        "abstract_compound": null,
        "aliases": [
            "Name: NM 394; Ulifloxacin",
            "KEGG: C14492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.84,
        "deltagerr": 2.91,
        "formula": "C16H16FN3O3S",
        "id": "cpd10191",
        "inchikey": "SUXQDLLXIBLQHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "NM 394",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:10.90;1:15:5.75",
        "pkb": "1:17:-8.88;1:19:-5.32;1:22:8.76",
        "smiles": "CC1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CC[NH2+]CC4)cc3n21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protandren",
        "abstract_compound": null,
        "aliases": [
            "Name: Methandriol; Protandren",
            "KEGG: C14493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.32,
        "deltagerr": 6.88,
        "formula": "C20H32O2",
        "id": "cpd10192",
        "inchikey": "WRWBCPJQPDHXTJ-DTMQFJJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Protandren",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20",
        "pkb": "1:19:-0.47;1:20:-1.45",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloroacetanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloroacetanilide",
            "KEGG: C14494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.66,
        "deltagerr": 0.61,
        "formula": "C8H8ClNO",
        "id": "cpd10193",
        "inchikey": "GGUOCFNAWIODMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "4-Chloroacetanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.31",
        "pkb": "1:10:-4.39",
        "smiles": "CC(=O)Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eburicoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Eburicoic acid",
            "KEGG: C14495"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.56,
        "deltagerr": 9.57,
        "formula": "C31H49O3",
        "id": "cpd10194",
        "inchikey": "UGMQOYZVOPASJF-VVYMVFNCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "Eburicoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.55;1:27:4.87",
        "pkb": "1:23:-0.81",
        "smiles": "C=C(CCC(C(=O)[O-])[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estrololactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-D-homo-17a-oxaestra-1,3,5(10)-trien-17-one; Estrololactone",
            "KEGG: C14496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.88,
        "deltagerr": 4.39,
        "formula": "C18H22O3",
        "id": "cpd10195",
        "inchikey": "FWJIMKYKNBCAJA-CBZIJGRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Estrololactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.33",
        "pkb": "1:16:-5.45;1:21:-7.05",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-beta-hydroxytestosterone; 6beta,17beta-Dihydroxyandrost-4-en-3-one; 6beta,17beta-dihydroxyandrost-4-en-3-one; 6beta-Hydroxytestosterone",
            "BiGG: 6htststerone",
            "KEGG: C14497",
            "MetaCyc: CPD-11570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd10196",
        "inchikey": "XSEGWEUVSZRCBC-LYHOAZQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "6beta-Hydroxytestosterone",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.38;1:22:14.55",
        "pkb": "1:19:-0.88;1:20:-5.85;1:22:-3.00",
        "smiles": "C[C@]12CCC3C(C[C@@H](O)C4=CC(=O)CC[C@@]43C)C1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Dihydroequilenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Dihydroequilenin",
            "KEGG: C14498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.29,
        "deltagerr": 4.05,
        "formula": "C18H20O2",
        "id": "cpd10197",
        "inchikey": "RYWZPRVUQHMJFF-KSZLIROESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "17alpha-Dihydroequilenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.69;1:20:9.79",
        "pkb": "1:19:-2.93;1:20:-5.50",
        "smiles": "C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Epoxyhexadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Epoxyhexadecane",
            "KEGG: C14499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 304.7,
        "deltagerr": 1.63,
        "formula": "C16H32O",
        "id": "cpd10198",
        "inchikey": "DSZTYVZOIUIIGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "1,2-Epoxyhexadecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.18",
        "smiles": "CCCCCCCCCCCCCCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Norandrostenedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Norandrostenedione; delta4-Estrene-3,17-dione",
            "KEGG: C14500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.29,
        "deltagerr": 4.91,
        "formula": "C18H24O2",
        "id": "cpd10199",
        "inchikey": "JRIZOGLBRPZBLQ-QXUSFIETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "19-Norandrostenedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.25",
        "pkb": "1:19:-4.73;1:20:-7.48",
        "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DPPD",
        "abstract_compound": null,
        "aliases": [
            "Name: DPPD; N,N'-Diphenyl-p-phenylenediamine",
            "KEGG: C14501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 271.27,
        "deltagerr": 2.1,
        "formula": "C18H16N2",
        "id": "cpd10200",
        "inchikey": "UTGQNNCQYDRXCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "DPPD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:2.42;1:14:-0.11",
        "smiles": "c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Boldenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Boldenone; Boldenone",
            "KEGG: C14502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.98,
        "deltagerr": 6.81,
        "formula": "C19H26O2",
        "id": "cpd10201",
        "inchikey": "RSIHSRDYCUFFLA-DYKIIFRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Boldenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.39;1:21:19.38",
        "pkb": "1:19:-5.00;1:21:-0.88",
        "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Dehydropregnenolone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Dehydropregnenolone acetate; 3beta-Acetyloxy-pregna-5,16-dien-20-one",
            "KEGG: C14503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.41,
        "deltagerr": 6.85,
        "formula": "C23H32O3",
        "id": "cpd10202",
        "inchikey": "MZWRIOUCMXPLKV-RFOVXIPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "16-Dehydropregnenolone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.66",
        "pkb": "1:22:-4.92;1:26:-7.01",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Di-n-hexyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di-n-hexyl phthalate; Dihexyl 1,2-benzenedicarboxylate; Dihexyl phthalate",
            "KEGG: C14504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 191.31,
        "deltagerr": 1.4,
        "formula": "C20H30O4",
        "id": "cpd10203",
        "inchikey": "KCXZNSGUUQJJTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Di-n-hexyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-6.66;1:16:-7.31",
        "smiles": "CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Didecyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di-n-decyl phthalate; Didecyl 1,2-Benzenedicarboxylate; Didecyl phthalate",
            "KEGG: C14505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 360.58,
        "deltagerr": 1.94,
        "formula": "C28H46O4",
        "id": "cpd10204",
        "inchikey": "PGIBJVOPLXHHGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Didecyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-6.66;1:16:-7.31",
        "smiles": "CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorpropham",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloropropham; Chlorpropham; N-3-Chlorophenylisopropylcarbamate",
            "KEGG: C14506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.08,
        "deltagerr": 1.24,
        "formula": "C10H12ClNO2",
        "id": "cpd10205",
        "inchikey": "CWJSHJJYOPWUGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Chlorpropham",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.89",
        "pkb": "1:8:-1.11",
        "smiles": "CC(C)OC(=O)Nc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenyl carbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenyl carbonate",
            "KEGG: C14507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.3,
        "deltagerr": 1.66,
        "formula": "C13H10O3",
        "id": "cpd10206",
        "inchikey": "ROORDVPLFPIABK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Diphenyl carbonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-5.86;1:10:-9.41",
        "smiles": "O=C(Oc1ccccc1)Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesitylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5-Trimethylbenzene; Mesitylene",
            "KEGG: C14508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.39,
        "deltagerr": 0.99,
        "formula": "C9H12",
        "id": "cpd10207",
        "inchikey": "AUHZEENZYGFFBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Mesitylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc(C)cc(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Tridecanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Tridecanol; Tridecyl alcohol",
            "KEGG: C14509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 248.52,
        "deltagerr": 1.06,
        "formula": "C13H28O",
        "id": "cpd10208",
        "inchikey": "XFRVVPUIAFSTFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "1-Tridecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.84",
        "pkb": "1:1:-1.99",
        "smiles": "CCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fensulfothion",
        "abstract_compound": null,
        "aliases": [
            "Name: Fensulfothion; fensulfothion",
            "KEGG: C14510",
            "MetaCyc: CPD-8966"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H17O4PS2",
        "id": "cpd10209",
        "inchikey": "XDNBJTQLKCIJBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Fensulfothion",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.88",
        "pkb": "1:18:-8.13",
        "smiles": "CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis-GMA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis[4-(2-hydroxy-3-methacryloxypropoxy)phenyl]propane; Bis-GMA; Bisphenol A diglycidyl methacrylate; Bisphenol A glycidylmethacrylate",
            "KEGG: C14511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.01,
        "deltagerr": 2.74,
        "formula": "C29H36O8",
        "id": "cpd10210",
        "inchikey": "AMFGWXWBFGVCKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "Bis-GMA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:13.34;1:27:13.94",
        "pkb": "1:7:-4.54;1:17:-5.14;1:26:-3.40;1:27:-3.40;1:30:-6.55;1:35:-7.14",
        "smiles": "C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzofuran",
            "KEGG: C14512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.63,
        "deltagerr": 1.75,
        "formula": "C8H6O",
        "id": "cpd10211",
        "inchikey": "IANQTJSKSUMEQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "Benzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-2.92",
        "smiles": "c1ccc2occc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrachlorvinphos",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate; Tetrachlorvinphos",
            "KEGG: C14513"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9Cl4O4P",
        "id": "cpd10212",
        "inchikey": "UBCKGWBNUIFUST-YHYXMXQVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Tetrachlorvinphos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-9.16",
        "smiles": "COP(=O)(OC)O/C(=C\\Cl)c1cc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chinomethionat",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate; Chinomethionat; Quinomethionate",
            "KEGG: C14514"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.76,
        "deltagerr": 2.91,
        "formula": "C10H6N2OS2",
        "id": "cpd10213",
        "inchikey": "FBQQHUGEACOBDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Chinomethionat",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.69;1:10:0.48",
        "smiles": "Cc1ccc2nc3sc(=O)sc3nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Camphorquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Camphorquinone",
            "KEGG: C14515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.51,
        "deltagerr": 6.17,
        "formula": "C10H14O2",
        "id": "cpd10214",
        "inchikey": "VNQXSTWCDUXYEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Camphorquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.52",
        "pkb": "1:11:-8.81",
        "smiles": "CC12CCC(C(=O)C1=O)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kojic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-2-(hydroxymethyl)-4-pyrone; Kojic acid; kojic acid",
            "EcoCyc: KOJIC-ACID",
            "KEGG: C14516",
            "MetaCyc: KOJIC-ACID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.86,
        "deltagerr": 1.44,
        "formula": "C6H6O4",
        "id": "cpd10215",
        "inchikey": "BEJNERDRQOWKJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Kojic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.30;1:10:14.40",
        "pkb": "1:3:-5.34;1:7:-8.70;1:8:-3.66;1:10:-3.08",
        "smiles": "O=c1cc(CO)occ1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pretilachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Pretilachlor",
            "KEGG: C14517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 225.92,
        "deltagerr": 1.97,
        "formula": "C17H26ClNO2",
        "id": "cpd10216",
        "inchikey": "YLPGTOIOYRQOHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Pretilachlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.77",
        "pkb": "1:10:-4.13;1:20:-6.15",
        "smiles": "CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemimellitene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-Trimethylbenzene; Hemimellitene",
            "KEGG: C14518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.39,
        "deltagerr": 0.99,
        "formula": "C9H12",
        "id": "cpd10217",
        "inchikey": "FYGHSUNMUKGBRK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Hemimellitene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxypyrene",
            "KEGG: C14519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O",
        "id": "cpd10218",
        "inchikey": "BIJNHUAPTJVVNQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "1-Hydroxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.50",
        "pkb": "1:17:-5.60",
        "smiles": "Oc1ccc2ccc3cccc4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorpyrifos-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloropyriphos-methyl; Chlorpyrifos-methyl",
            "KEGG: C14520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7Cl3NO3PS",
        "id": "cpd10219",
        "inchikey": "HRBKVYFZANMGRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Chlorpyrifos-methyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-3.24",
        "smiles": "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dibromophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dibromophenol; 2,4-dibromophenol",
            "KEGG: C14521",
            "MetaCyc: CPD-20548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.86,
        "deltagerr": 2.13,
        "formula": "C6H4Br2O",
        "id": "cpd10220",
        "inchikey": "FAXWFCTVSHEODL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "2,4-Dibromophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.71",
        "pkb": "1:7:-6.98",
        "smiles": "Oc1ccc(Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethyltoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-3-ethylbenzene; 3-Ethyltoluene",
            "KEGG: C14522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.9,
        "deltagerr": 0.74,
        "formula": "C9H12",
        "id": "cpd10221",
        "inchikey": "ZLCSFXXPPANWQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "3-Ethyltoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCc1cccc(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisopropyl adipate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diisopropyl adipate",
            "KEGG: C14523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.5,
        "deltagerr": 1.07,
        "formula": "C12H22O4",
        "id": "cpd10222",
        "inchikey": "ZDQWESQEGGJUCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Diisopropyl adipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-6.74;1:15:-7.34",
        "smiles": "CC(C)OC(=O)CCCCC(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flucythrinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Flucythrinate",
            "KEGG: C14524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H23F2NO4",
        "id": "cpd10223",
        "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "Flucythrinate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.64",
        "pkb": "1:1:-5.14;1:17:-7.19;1:26:-3.68",
        "smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mefenacet",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(1,3-Benzothiazol-2-yloxy)-N-methylacetanilide; Mefenacet",
            "KEGG: C14525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.97,
        "deltagerr": 2.43,
        "formula": "C16H14N2O2S",
        "id": "cpd10224",
        "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Mefenacet",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.61",
        "pkb": "1:7:-0.15;1:10:-9.37;1:13:-8.13",
        "smiles": "CN(C(=O)COc1nc2ccccc2s1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esprocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Esprocarb",
            "KEGG: C14526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.85,
        "deltagerr": 2.14,
        "formula": "C15H23NOS",
        "id": "cpd10225",
        "inchikey": "BXEHUCNTIZGSOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Esprocarb",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCN(C(=O)SCc1ccccc1)C(C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MMA",
        "abstract_compound": null,
        "aliases": [
            "Name: MMA; Methyl 2-methylpropenoate; Methyl methacrylate",
            "KEGG: C14527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.13,
        "deltagerr": 0.59,
        "formula": "C5H8O2",
        "id": "cpd10226",
        "inchikey": "VVQNEPGJFQJSBK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "MMA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.82",
        "smiles": "C=C(C)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrachlorodian",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(4-hydroxy-3,5-dichlorophenyl)propane; 3,3',5,5'-Tetrachlorobisphenol A; Tetrachlorobisphenol A; Tetrachlorodian",
            "KEGG: C14528"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 53.09,
        "deltagerr": 2.83,
        "formula": "C15H11Cl4O2",
        "id": "cpd10227",
        "inchikey": "KYPYTERUKNKOLP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Tetrachlorodian",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:6.27;1:17:6.88",
        "pkb": "1:7:-7.47;1:17:-7.47",
        "smiles": "CC(C)(c1cc(Cl)c([O-])c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicyclohexyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicyclohexyl phthalate",
            "KEGG: C14529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.93,
        "deltagerr": 3.59,
        "formula": "C20H26O4",
        "id": "cpd10228",
        "inchikey": "VOWAEIGWURALJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Dicyclohexyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-6.66;1:12:-7.31",
        "smiles": "O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HEMA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyethyl methacrylate; HEMA",
            "KEGG: C14530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.88,
        "deltagerr": 0.56,
        "formula": "C6H10O3",
        "id": "cpd10229",
        "inchikey": "WOBHKFSMXKNTIM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "HEMA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.10",
        "pkb": "1:6:-6.84;1:9:-2.76",
        "smiles": "C=C(C)C(=O)OCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitroimidazole; 2-nitro-1H-imidazole; 2-nitroimidazole; Azomycin; azomycin",
            "KEGG: C14531",
            "MetaCyc: CPD-14545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3N3O2",
        "id": "cpd10230",
        "inchikey": "YZEUHQHUFTYLPH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "Azomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.74",
        "pkb": "1:5:0.47",
        "smiles": "O=[N+]([O-])c1ncc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Silvex",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-TP; 2-(2,4,5-Trichlorophenoxy)propionic acid; Fenoprop; Silvex",
            "KEGG: C14532"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.63,
        "deltagerr": 0.94,
        "formula": "C9H6Cl3O3",
        "id": "cpd10231",
        "inchikey": "ZLSWBLPERHFHIS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Silvex",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.70",
        "pkb": "1:4:-4.97",
        "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudocumene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4-Trimethylbenzene; 1,2,4-trimethylbenzene; 1,2,5-trimethylbenzene; 1,3,4-trimethylbenzene; Pseudocumene; as-trimethylbenzene; asymmetrical trimethylbenzene; pseudocumene; pseudocumol; psi-cumene; uns-trimethylbenzene",
            "KEGG: C14533",
            "MetaCyc: PSEUDOCUMENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.39,
        "deltagerr": 0.99,
        "formula": "C9H12",
        "id": "cpd10232",
        "inchikey": "GWHJZXXIDMPWGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "Pseudocumene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(C)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Durene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4,5-Tetramethylbenzene; Durene",
            "KEGG: C14534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.05,
        "deltagerr": 1.32,
        "formula": "C10H14",
        "id": "cpd10233",
        "inchikey": "SQNZJJAZBFDUTD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Durene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc(C)c(C)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-t-Butylbenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-t-Butylbenzoic acid; p-tert-Butylbenzoic acid",
            "KEGG: C14535"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 82.23,
        "deltagerr": 1.27,
        "formula": "C11H13O2",
        "id": "cpd10234",
        "inchikey": "KDVYCTOWXSLNNI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "4-t-Butylbenzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.22",
        "pkb": "",
        "smiles": "CC(C)(C)c1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycitein",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-7-one; 7,4'-Dihydroxy-6-methoxyisoflavone; Glycitein; glycitein",
            "KEGG: C14536",
            "MetaCyc: CPD-7027"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.69,
        "deltagerr": 2.52,
        "formula": "C16H11O5",
        "id": "cpd10235",
        "inchikey": "DXYUAIFZCFRPTH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Glycitein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.97;1:19:6.92",
        "pkb": "1:10:-5.47;1:17:-6.00;1:18:-8.20;1:19:-7.13;1:20:-4.75",
        "smiles": "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TMPTA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol triacrylate; TMPTA; Trimethylolpropane triacrylate",
            "KEGG: C14537"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.34,
        "deltagerr": 2.18,
        "formula": "C15H20O6",
        "id": "cpd10236",
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        "is_cofactor": 0,
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        "name": "TMPTA",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.30;1:15:-6.78;1:16:-7.26",
        "smiles": "C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TMPT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-2(hydroxymethyl)-1,3-propanediol trimethacrylate; TMPT; Trimethylolpropane trimethacrylate",
            "KEGG: C14538"
        ],
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        "deltagerr": 2.14,
        "formula": "C18H26O6",
        "id": "cpd10237",
        "inchikey": "OKKRPWIIYQTPQF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 338.0,
        "name": "TMPT",
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            "GC",
            "EQ",
            "EQU"
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        "pka": "",
        "pkb": "1:11:-6.36;1:15:-6.83;1:16:-7.31",
        "smiles": "C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C",
        "source": "Primary Database"
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        "abbreviation": "Krm 1657",
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            "Name: Krm 1657",
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        "name": "Krm 1657",
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        "smiles": "CCC[NH+]1CCN(c2cc([O-])c3nc4c5c6c7c(C)c([O-])c5c(=O)c(c-4oc3c2)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O7)C6=O)CC1",
        "source": "Primary Database"
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        "abbreviation": "Rifamycin S",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin S",
            "KEGG: C14540"
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        "deltagerr": 4.1,
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        "name": "Rifamycin S",
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        "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)[C@@H]1C)C4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-4'-Deoxyindenestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4'-Deoxyindenestrol",
            "KEGG: C14541"
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        "name": "(R)-4'-Deoxyindenestrol",
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            "EQU"
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        "pkb": "1:17:-6.96",
        "smiles": "CCC1=C(c2ccccc2)[C@H](C)c2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-4'-Deoxyindenestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4'-Deoxyindenestrol",
            "KEGG: C14542"
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        "comprised_of": null,
        "deltag": 212.34,
        "deltagerr": 2.63,
        "formula": "C18H18O",
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            "EQU"
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        "pkb": "1:17:-6.96",
        "smiles": "CCC1=C(c2ccccc2)[C@@H](C)c2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-5-Deoxyindenestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-5-Deoxyindenestrol",
            "KEGG: C14543"
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        "deltagerr": 2.63,
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        "mass": 250.0,
        "name": "(R)-5-Deoxyindenestrol",
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            "EQU"
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        "pkb": "1:19:-6.46",
        "smiles": "CCC1=C(c2ccc(O)cc2)[C@H](C)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-5-Deoxyindenestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-5-Deoxyindenestrol",
            "KEGG: C14544"
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        "comprised_of": null,
        "deltag": 212.38,
        "deltagerr": 2.63,
        "formula": "C18H18O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "(S)-5-Deoxyindenestrol",
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            "EQU"
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        "pka": "1:9:16.56;1:19:8.90",
        "pkb": "1:19:-6.46",
        "smiles": "CCC1=C(c2ccc(O)cc2)[C@@H](C)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Indenestrol A",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Indenestrol A",
            "KEGG: C14545"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.95,
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        "name": "(S)-Indenestrol A",
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        "smiles": "CCC1=C(c2ccc(O)cc2)[C@@H](C)c2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Indenestrol A",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Indenestrol A",
            "KEGG: C14546"
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        "deltagerr": 2.95,
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        "mass": 266.0,
        "name": "(R)-Indenestrol A",
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        "pka": "1:9:16.51;1:19:9.01;1:20:8.24",
        "pkb": "1:19:-6.46;1:20:-6.96",
        "smiles": "CCC1=C(c2ccc(O)cc2)[C@H](C)c2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Indenestrol B",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Indenestrol B",
            "KEGG: C14547"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 163.12,
        "deltagerr": 2.95,
        "formula": "C18H18O2",
        "id": "cpd10246",
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        "is_core": 1,
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        "mass": 266.0,
        "name": "(S)-Indenestrol B",
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        "smiles": "CC[C@@H]1C(c2ccc(O)cc2)=C(C)c2cc(O)ccc21",
        "source": "Primary Database"
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    {
        "abbreviation": "(R)-Indenestrol B",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Indenestrol B",
            "KEGG: C14548"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.95,
        "formula": "C18H18O2",
        "id": "cpd10247",
        "inchikey": "HJVFIQKBLPQQDY-OAHLLOKOSA-N",
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        "is_core": 1,
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        "name": "(R)-Indenestrol B",
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        "smiles": "CC[C@H]1C(c2ccc(O)cc2)=C(C)c2cc(O)ccc21",
        "source": "Primary Database"
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    {
        "abbreviation": "Triphenylsilanol",
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        "aliases": [
            "Name: Triphenylhydroxysilane; Triphenylsilanol",
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 276.0,
        "name": "Triphenylsilanol",
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        "pka": "1:20:10.47",
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        "smiles": "O[Si](c1ccccc1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
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    {
        "abbreviation": "p-Nonylphenol",
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            "Name: 4-Nonylphenol; 4-n-Nonylphenol; p-Nonylphenol",
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        "name": "p-Nonylphenol",
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        "pkb": "1:12:-5.44",
        "smiles": "CCCCCCCCCc1ccc(O)cc1",
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    {
        "abbreviation": "Mestilbol",
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        "aliases": [
            "Name: Diethylstilbestrol monomethyl ether; Mestilbol",
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        "formula": "C19H22O2",
        "id": "cpd10250",
        "inchikey": "CKMDPZMWUZDKAI-VHEBQXMUSA-N",
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        "linked_compound": null,
        "mass": 282.0,
        "name": "Mestilbol",
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        "pkb": "1:19:-6.46;1:20:-4.82",
        "smiles": "CC/C(=C(/CC)c1ccc(OC)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Ketoetiocholanolone",
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        "aliases": [
            "Name: 11-Ketoetiocholanolone; 3alpha-Hydroxy-5beta-androstane-11,17-dione",
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        "deltag": -76.1,
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        "id": "cpd10251",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 304.0,
        "name": "11-Ketoetiocholanolone",
        "notes": [
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        "pka": "1:13:19.68;1:20:18.30",
        "pkb": "1:19:-7.80;1:20:-1.36;1:22:-7.16",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxyetiocholanolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxyetiocholanolone; 3alpha,11beta-Dihydroxy-5beta-androstane-17-one",
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        "charge": 0,
        "comprised_of": null,
        "deltag": -82.66,
        "deltagerr": 7.12,
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        "linked_compound": null,
        "mass": 306.0,
        "name": "11beta-Hydroxyetiocholanolone",
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        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Percotol",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Acetoxypregn-4-ene-3,20-dione; Deoxycorticosterone acetate; Percotol",
            "KEGG: C14554"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.89,
        "formula": "C23H32O4",
        "id": "cpd10253",
        "inchikey": "VPGRYOFKCNULNK-ACXQXYJUSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Percotol",
        "notes": [
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        "pka": "1:7:18.54;1:20:17.17",
        "pkb": "1:19:-8.07;1:24:-6.97;1:25:-4.81",
        "smiles": "CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxy-17alpha-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one; 11alpha-Hydroxy-17alpha-methyltestosterone",
            "KEGG: C14555"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -66.15,
        "deltagerr": 6.83,
        "formula": "C20H30O3",
        "id": "cpd10254",
        "inchikey": "UBIBSXMTVJAYTQ-QMNUTNMBSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "11alpha-Hydroxy-17alpha-methyltestosterone",
        "notes": [
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        "pka": "1:7:18.53;1:19:14.40;1:22:15.06",
        "pkb": "1:19:-2.99;1:20:-4.84;1:22:-2.85",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Hydroxybenzo[a]pyrene",
            "AlgaGEM: S_9_45_Hydroxybenzo_91_a_93_pyrene_c",
            "KEGG: C14556"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10255",
        "inchikey": "OBBBXCAFTKLFGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "9-Hydroxybenzo[a]pyrene",
        "notes": [
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        "pka": "1:21:9.75",
        "pkb": "1:21:-5.50",
        "smiles": "Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxybenzo[a]pyrene",
            "KEGG: C14557"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10256",
        "inchikey": "OWEZWMDNHHTXJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "8-Hydroxybenzo[a]pyrene",
        "notes": [
            "GC",
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        "pka": "1:21:9.77",
        "pkb": "1:21:-5.50",
        "smiles": "Oc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxybenzo[a]pyrene",
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        "aliases": [
            "Name: 7-Hydroxybenzo[a]pyrene",
            "KEGG: C14558"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10257",
        "inchikey": "CNQAYISXCZTDQX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "7-Hydroxybenzo[a]pyrene",
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            "GC",
            "EQ"
        ],
        "pka": "1:21:9.54",
        "pkb": "1:21:-5.60",
        "smiles": "Oc1cccc2c1cc1ccc3cccc4ccc2c1c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxybenzo[a]pyrene",
            "KEGG: C14559"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10258",
        "inchikey": "ZQOKZAPJXRMEJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "5-Hydroxybenzo[a]pyrene",
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            "GC",
            "EQ"
        ],
        "pka": "1:21:9.30",
        "pkb": "1:21:-5.62",
        "smiles": "Oc1cc2cccc3ccc4c5ccccc5cc1c4c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxybenzo[a]pyrene",
            "KEGG: C14560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10259",
        "inchikey": "URKORCVBWWKYKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 268.0,
        "name": "4-Hydroxybenzo[a]pyrene",
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            "GC",
            "EQ"
        ],
        "pka": "1:21:9.33",
        "pkb": "1:21:-5.62",
        "smiles": "Oc1cc2cc3ccccc3c3ccc4cccc1c4c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Triphenyl-1-hexene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Triphenyl-1-hexene",
            "KEGG: C14561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 362.66,
        "deltagerr": 2.02,
        "formula": "C24H24",
        "id": "cpd10260",
        "inchikey": "VTFWGFWAVPVIAA-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "2,4,6-Triphenyl-1-hexene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(CC(CCc1ccccc1)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Diphenyl-1-butene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diphenyl-1-butene",
            "KEGG: C14562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 244.75,
        "deltagerr": 1.35,
        "formula": "C16H16",
        "id": "cpd10261",
        "inchikey": "PWSZACWUDDFZMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "2,4-Diphenyl-1-butene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(CCc1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Hydroxybenzo[a]pyrene",
            "KEGG: C14563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10262",
        "inchikey": "XWSLTTWKRKWHAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "12-Hydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.30",
        "pkb": "1:21:-5.62",
        "smiles": "Oc1cc2c3ccccc3cc3ccc4cccc1c4c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Hydroxybenzo[a]pyrene",
            "KEGG: C14564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10263",
        "inchikey": "JATVWVYVLWEYNL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "11-Hydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.17",
        "pkb": "1:21:-5.63",
        "smiles": "Oc1cc2cccc3ccc4cc5ccccc5c1c4c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxybenzo[a]pyrene",
            "KEGG: C14565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10264",
        "inchikey": "ANHMWNGBSJFXSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "10-Hydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.43",
        "pkb": "1:21:-5.61",
        "smiles": "Oc1cccc2cc3ccc4cccc5ccc(c12)c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyl adipate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethyl adipate; Diethyl hexanedioate",
            "KEGG: C14566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.12,
        "deltagerr": 0.97,
        "formula": "C10H18O4",
        "id": "cpd10265",
        "inchikey": "VIZORQUEIQEFRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Diethyl adipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-6.73;1:10:-7.33",
        "smiles": "CCOC(=O)CCCCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetyleugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyleugenol",
            "KEGG: C14567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.23,
        "deltagerr": 1.3,
        "formula": "C12H14O3",
        "id": "cpd10266",
        "inchikey": "SCCDQYPEOIRVGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 206.0,
        "name": "Acetyleugenol",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.90;1:15:-7.21",
        "smiles": "C=CCc1ccc(OC(C)=O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sumiherb",
        "abstract_compound": null,
        "aliases": [
            "Name: (RS)-2-Bromo-N-(alpha,alpha-dimethylbenzyl)-3,3-dimethylbutyramide; 2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide; Bromobutide; Sumiherb",
            "KEGG: C14568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22BrNO",
        "id": "cpd10267",
        "inchikey": "WZDDLAZXUYIVMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Sumiherb",
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            "GC",
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        ],
        "pka": "1:8:12.73",
        "pkb": "1:18:-3.36",
        "smiles": "CC(C)(NC(=O)C(Br)C(C)(C)C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Thiobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Biphenyldithiol; 4,4'-Dimercaptobiphenyl; 4,4'-Thiobiphenyl",
            "KEGG: C14569"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 79.2,
        "deltagerr": 3.37,
        "formula": "C12H9S2",
        "id": "cpd10268",
        "inchikey": "VRPKUXAKHIINGG-UHFFFAOYSA-M",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "4,4'-Thiobiphenyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.22;1:14:6.21",
        "pkb": "",
        "smiles": "[S-]c1ccc(-c2ccc(S)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl adipate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl adipate; Dimethyl hexanedioate",
            "KEGG: C14570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.2,
        "deltagerr": 0.9,
        "formula": "C8H14O4",
        "id": "cpd10269",
        "inchikey": "UDSFAEKRVUSQDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 174.0,
        "name": "Dimethyl adipate",
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-6.72;1:10:-7.33",
        "smiles": "COC(=O)CCCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimepiperate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimepiperate; S-1-Methyl-1-phenylethyl piperidine 1-carbothioate",
            "KEGG: C14571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 247.12,
        "deltagerr": 2.27,
        "formula": "C15H21NOS",
        "id": "cpd10270",
        "inchikey": "BWUPSGJXXPATLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Dimepiperate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)(SC(=O)N1CCCCC1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ethyltoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Ethyl-2-methylbenzene; 2-Ethyltoluene; o-Methylethylbenzene",
            "KEGG: C14572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.9,
        "deltagerr": 0.74,
        "formula": "C9H12",
        "id": "cpd10271",
        "inchikey": "HYFLWBNQFMXCPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "2-Ethyltoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCc1ccccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PCB 126",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',4,4',5-Pentachlorobiphenyl; PCB 126",
            "KEGG: C14573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.76,
        "deltagerr": 0.73,
        "formula": "C12H5Cl5",
        "id": "cpd10272",
        "inchikey": "REHONNLQRWTIFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "PCB 126",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorobenzilate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorobenzilate; Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate; Ethyl-4,4'-dichlorobenzilate",
            "KEGG: C14574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.08,
        "deltagerr": 1.02,
        "formula": "C16H14Cl2O3",
        "id": "cpd10273",
        "inchikey": "RAPBNVDSDCTNRC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Chlorobenzilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.99",
        "pkb": "1:17:-4.55;1:20:-7.55",
        "smiles": "CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Di-n-heptyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Di-n-heptyl phthalate",
            "KEGG: C14575"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 233.63,
        "deltagerr": 1.52,
        "formula": "C22H34O4",
        "id": "cpd10274",
        "inchikey": "JQCXWCOOWVGKMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Di-n-heptyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.66;1:12:-7.31",
        "smiles": "CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxybenzo[a]pyrene",
            "KEGG: C14576"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10275",
        "inchikey": "MGTMTTGZMPDIQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "6-Hydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.10",
        "pkb": "1:21:-5.72",
        "smiles": "Oc1c2ccccc2c2ccc3cccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisooctyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diisooctyl phthalate",
            "KEGG: C14577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 277.0,
        "deltagerr": 1.62,
        "formula": "C24H38O4",
        "id": "cpd10276",
        "inchikey": "IJFPVINAQGWBRJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Diisooctyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.66;1:10:-7.31",
        "smiles": "CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisodecyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diisodecyl phthalate",
            "KEGG: C14578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 361.64,
        "deltagerr": 1.88,
        "formula": "C28H46O4",
        "id": "cpd10277",
        "inchikey": "ZVFDTKUVRCTHQE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Diisodecyl phthalate",
        "notes": [
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.66;1:10:-7.31",
        "smiles": "CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meobal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dimethylphenyl methylcarbamate; MPMC; Meobal; Xylylcarb",
            "KEGG: C14579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.41,
        "deltagerr": 1.32,
        "formula": "C10H13NO2",
        "id": "cpd10278",
        "inchikey": "WCJYTPVNMWIZCG-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Meobal",
        "notes": [
            "GC",
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        ],
        "pka": "1:11:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1ccc(C)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Karphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoxathion; Karphos",
            "KEGG: C14580"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16NO4PS",
        "id": "cpd10279",
        "inchikey": "SDMSCIWHRZJSRN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Karphos",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:19:-2.36",
        "smiles": "CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Diphenylpropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Diphenylpropane",
            "KEGG: C14581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.46,
        "deltagerr": 1.26,
        "formula": "C15H16",
        "id": "cpd10280",
        "inchikey": "VEAFKIYNHVBNIP-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "1,3-Diphenylpropane",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc(CCCc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dimethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-2,4-dimethylbenzene; 2,4-Dimethylphenol; 2,4-dimethylphenol; 2,4-xylenol",
            "KEGG: C14582",
            "MetaCyc: CPD-18280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.49,
        "deltagerr": 0.79,
        "formula": "C8H10O",
        "id": "cpd10281",
        "inchikey": "KUFFULVDNCHOFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "2,4-Dimethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.71",
        "pkb": "1:7:-5.42",
        "smiles": "Cc1ccc(O)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Diethylbenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Diethylbenzene; p-Diethylbenzene",
            "KEGG: C14583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.05,
        "deltagerr": 0.77,
        "formula": "C10H14",
        "id": "cpd10282",
        "inchikey": "DSNHSQKRULAAEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "p-Diethylbenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCc1ccc(CC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorobenside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chlorobenzyl 4-chlorophenyl sulfide; Chlorobenside",
            "KEGG: C14584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.87,
        "deltagerr": 1.33,
        "formula": "C13H10Cl2S",
        "id": "cpd10283",
        "inchikey": "ZHLKXBJTJHRTTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Chlorobenside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(CSc2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chlorochalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one; 4-Chlorochalcone",
            "KEGG: C14585"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.06,
        "deltagerr": 1.22,
        "formula": "C15H11ClO",
        "id": "cpd10284",
        "inchikey": "ABGIIXRNMHUKII-DHZHZOJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "4-Chlorochalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.30",
        "smiles": "O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Methylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Methylpregn-4-ene-3,20-dione; 6alpha-Methylprogesterone",
            "KEGG: C14586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.53,
        "deltagerr": 6.83,
        "formula": "C22H32O2",
        "id": "cpd10285",
        "inchikey": "GNFABWAPJFOZSF-KTORGGLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "6alpha-Methylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.38;1:23:19.45",
        "pkb": "1:20:-4.91;1:24:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxyandrosta-1,4-diene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione",
            "KEGG: C14587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.26,
        "deltagerr": 6.78,
        "formula": "C19H24O3",
        "id": "cpd10286",
        "inchikey": "ZHOLUHXKCIXGSR-GBHAUCNQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "11alpha-Hydroxyandrosta-1,4-diene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.40;1:22:14.87",
        "pkb": "1:19:-7.48;1:20:-5.04;1:22:-2.86",
        "smiles": "C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one; 7alpha-Methyltestosterone",
            "KEGG: C14588"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.98,
        "deltagerr": 6.82,
        "formula": "C20H30O2",
        "id": "cpd10287",
        "inchikey": "HZWZHWTZLZZBFF-UQYBFTDGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "7alpha-Methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.80;1:19:19.38",
        "pkb": "1:19:-0.88;1:21:-4.84",
        "smiles": "C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dinitrodibenzyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Bis(4-nitrophenyl)ethane; 4,4'-Dinitrodibenzyl",
            "KEGG: C14589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12N2O4",
        "id": "cpd10288",
        "inchikey": "BSNKHEKTRWNNAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "4,4'-Dinitrodibenzyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Dehydroestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Dehydroestradiol; Estra-1,3,5(10),6-tetraen-3,17beta-diol",
            "KEGG: C14590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.8,
        "deltagerr": 4.24,
        "formula": "C18H22O2",
        "id": "cpd10289",
        "inchikey": "VVLCELUSWGWMSW-ZBRFXRBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "6-Dehydroestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.44;1:20:9.67",
        "pkb": "1:19:-0.85;1:20:-5.94",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridarone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-Benzofuranyl)pyridine; Pyridarone",
            "KEGG: C14591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.63,
        "deltagerr": 2.46,
        "formula": "C13H9NO",
        "id": "cpd10290",
        "inchikey": "LGTULKCVKOMQDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Pyridarone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.87;1:13:3.79",
        "smiles": "c1ccc2oc(-c3ccncc3)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylnitronitrosoguanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-3-nitro-1-nitrosoguanidine; MNNG; Methylnitronitrosoguanidine; N-Methyl-N'-nitro-N-nitrosoguanidine; N-methyl-N'-nitro-N-nitrosoguanidine",
            "KEGG: C14592",
            "MetaCyc: CPD-15952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5N5O3",
        "id": "cpd10291",
        "inchikey": "VZUNGTLZRAYYDE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "Methylnitronitrosoguanidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.16",
        "pkb": "1:1:-6.02;1:4:-9.56;1:5:4.36;1:7:-5.90",
        "smiles": "CN(N=O)C(=N)N[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epimestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-17-epiestriol; 3-Methoxyestra-1,3,5(10)-triene-16alpha,17alpha-diol; Epimestrol",
            "KEGG: C14593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.73,
        "deltagerr": 4.29,
        "formula": "C19H26O3",
        "id": "cpd10292",
        "inchikey": "UHQGCIIQUZBJAE-RRQVMCLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Epimestrol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:13.62;1:20:15.16",
        "pkb": "1:19:-3.34;1:20:-3.16;1:21:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydro-11-deoxycortisol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one; Tetrahydro-11-deoxycortisol",
            "KEGG: C14594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -115.33,
        "deltagerr": 7.2,
        "formula": "C21H34O4",
        "id": "cpd10293",
        "inchikey": "UPTAPIKFKZGAGM-FAIYVORSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Tetrahydro-11-deoxycortisol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:12.59;1:23:13.91;1:24:18.30",
        "pkb": "1:20:-3.84;1:22:-8.56;1:23:-3.33;1:24:-1.36",
        "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NMH",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylnitrosourea; N-Methyl-N-nitrosourea; NMH",
            "KEGG: C14595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5N3O2",
        "id": "cpd10294",
        "inchikey": "ZRKWMRDKSOPRRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "NMH",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.37",
        "pkb": "1:7:-5.19",
        "smiles": "CN(N=O)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethamoxytriphetol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxy-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol; 4-Methoxy-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol; Ethamoxytriphetol",
            "KEGG: C14596"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 30.71,
        "deltagerr": 2.88,
        "formula": "C27H34NO3",
        "id": "cpd10295",
        "inchikey": "KDYQVUUCWUPJGE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Ethamoxytriphetol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.30",
        "pkb": "1:10:-3.54;1:17:-7.17;1:24:-4.82;1:27:9.32",
        "smiles": "CC[NH+](CC)CCOc1ccc(C(O)(Cc2ccc(OC)cc2)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Di(4-methoxyphenyl)acrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis(p-methoxyphenyl)acrylonitrile; 2,3-Di(4-methoxyphenyl)acrylonitrile",
            "KEGG: C14597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.9,
        "deltagerr": 5.36,
        "formula": "C17H15NO2",
        "id": "cpd10296",
        "inchikey": "GGSJIARERFIGST-RVDMUPIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "2,3-Di(4-methoxyphenyl)acrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-4.53;1:16:-5.13",
        "smiles": "COc1ccc(/C=C(\\C#N)c2ccc(OC)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Hydroxy-11-ketopregnanolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Hydroxy-11-ketopregnanolone; 3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione",
            "KEGG: C14598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.38,
        "deltagerr": 7.13,
        "formula": "C21H32O4",
        "id": "cpd10297",
        "inchikey": "AYEXSTRNLGYBSQ-YOBHSKELSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "17alpha-Hydroxy-11-ketopregnanolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30;1:23:12.68;1:24:18.45",
        "pkb": "1:20:-1.36;1:22:-7.32;1:23:-3.81;1:25:-8.07",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triphenylcyanoethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,3-Triphenylacrylonitrile; Triphenylcyanoethylene",
            "KEGG: C14599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.24,
        "deltagerr": 5.64,
        "formula": "C21H15N",
        "id": "cpd10298",
        "inchikey": "OPACMJHTQWVSKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Triphenylcyanoethylene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17--dihydroxy-4-androstene-3-one; 16alpha,17beta-Dihydroxy-4-androsten-3-one; 16alpha-,17-dihydroxy-androst-4-ene-3-one; 16alpha-Hydroxytestosterone",
            "KEGG: C14600",
            "MetaCyc: CPD-15608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd10299",
        "inchikey": "YMCWOAZGWMZGQT-FPNLOETNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "16alpha-Hydroxytestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.53;1:19:13.62;1:20:15.16",
        "pkb": "1:19:-3.34;1:20:-3.16;1:21:-4.82",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl methoxyacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl methoxyacetate",
            "KEGG: C14601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.23,
        "deltagerr": 0.65,
        "formula": "C4H8O3",
        "id": "cpd10300",
        "inchikey": "QRMHDGWGLNLHMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "Methyl methoxyacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-7.43;1:6:-4.17",
        "smiles": "COCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyaminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyaminophenol; 3-Hydroxylaminophenol; 3-hydroxyaminophenol",
            "KEGG: C14602",
            "MetaCyc: 3-HYDROXYAMINOPHENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.88,
        "deltagerr": 1.02,
        "formula": "C6H7NO2",
        "id": "cpd10301",
        "inchikey": "NAKOPKHXTPVJIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "3-Hydroxyaminophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.40;1:7:9.56;1:9:15.27",
        "pkb": "1:5:4.81;1:7:-5.99;1:9:-2.77",
        "smiles": "ONc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Nortestosterone cyclopentylpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate; 19-Nortestosterone cyclopentylpropionate",
            "KEGG: C14603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.85,
        "deltagerr": 5.39,
        "formula": "C26H38O3",
        "id": "cpd10302",
        "inchikey": "REWKEGSQGOSEES-FNKXXKKYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "19-Nortestosterone cyclopentylpropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.25",
        "pkb": "1:20:-4.73;1:23:-7.04",
        "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminohydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminohydroquinone; aminohydroquinone",
            "KEGG: C14604",
            "MetaCyc: AMINOHYDROQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.25,
        "deltagerr": 1.5,
        "formula": "C6H7NO2",
        "id": "cpd10303",
        "inchikey": "SBXKRBZKPQBLOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "Aminohydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.12;1:9:12.17",
        "pkb": "1:5:3.93;1:7:-5.90;1:9:-5.96",
        "smiles": "Nc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metholone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one; Dromostanolone; Metholone",
            "KEGG: C14605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.81,
        "deltagerr": 7.12,
        "formula": "C20H32O2",
        "id": "cpd10304",
        "inchikey": "IKXILDNPCZPPRV-RFMGOVQKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Metholone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38",
        "pkb": "1:19:-0.88;1:20:-7.41",
        "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxyandrosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxyandrosterone; 3alpha,11beta-Dihydroxy-5alpha-androstane-17-one",
            "KEGG: C14606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.66,
        "deltagerr": 7.12,
        "formula": "C19H30O3",
        "id": "cpd10305",
        "inchikey": "PIXFHVWJOVNKQK-PTXZMSDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "11beta-Hydroxyandrosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.89;1:21:18.30",
        "pkb": "1:19:-7.48;1:20:-2.85;1:21:-1.36",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone decanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyandrost-4-en-3-one decanoate; Testosterone decanoate",
            "KEGG: C14607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.48,
        "deltagerr": 6.92,
        "formula": "C29H46O3",
        "id": "cpd10306",
        "inchikey": "LBERVHLCXUMDOT-MPZZESAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Testosterone decanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52",
        "pkb": "1:20:-4.81;1:24:-7.05",
        "smiles": "CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Hydroxypregnanolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one; 6alpha-Hydroxypregnanolone",
            "KEGG: C14608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.77,
        "deltagerr": 7.14,
        "formula": "C21H34O3",
        "id": "cpd10307",
        "inchikey": "HHUZGDMRRLQZIQ-PXWUZWBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "6alpha-Hydroxypregnanolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.42;1:21:14.75;1:22:19.40",
        "pkb": "1:20:-2.69;1:21:-2.83;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Hydroxypregnanolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Hydroxypregnanolone; 3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one",
            "KEGG: C14609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.1,
        "deltagerr": 7.2,
        "formula": "C21H34O3",
        "id": "cpd10308",
        "inchikey": "LKQDFQLSEHWIRK-UKBVDAKRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "17alpha-Hydroxypregnanolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30;1:21:12.70;1:23:18.46",
        "pkb": "1:20:-1.36;1:21:-3.80;1:24:-7.96",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Chloro-2-(chlorophenylmethyl)benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2-(chlorophenylmethyl)benzene",
            "KEGG: C14611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.69,
        "deltagerr": 1.12,
        "formula": "C13H10Cl2",
        "id": "cpd10310",
        "inchikey": "YMXAYMSJCVGYEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "1-Chloro-2-(chlorophenylmethyl)benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccccc1C(Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rubrophen",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[Bis(4-hydroxy-3-methoxyphenyl)methylene]-2-methoxy-2,5- cyclohexadien-1-one; 4-[Bis(4-hydroxy-3-methoxyphenyl)methylene]-2-methoxy-2,5-cyclohexadien-1-one; Rubrophen",
            "KEGG: C14612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.17,
        "deltagerr": 3.21,
        "formula": "C22H20O6",
        "id": "cpd10311",
        "inchikey": "PXKHQWSDWIEGLZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Rubrophen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.70;1:15:9.10",
        "pkb": "1:14:-5.51;1:15:-5.51;1:16:-4.43;1:18:-4.90;1:26:-7.69;1:27:-5.38",
        "smiles": "COC1=CC(=C(c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allenolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxy-2-naphthalenepropanoic acid; Allenolic acid",
            "KEGG: C14613"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 30.59,
        "deltagerr": 1.53,
        "formula": "C13H11O3",
        "id": "cpd10312",
        "inchikey": "NHGXZNWPADXVOA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "Allenolic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.78;1:15:4.39",
        "pkb": "1:12:-5.50",
        "smiles": "O=C([O-])CCc1ccc2cc(O)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Amylmercaptopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(Pentylthio)purine; 6-Amylmercaptopurine",
            "KEGG: C14614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 222.25,
        "deltagerr": 1.41,
        "formula": "C10H14N4S",
        "id": "cpd10313",
        "inchikey": "UDXMVJZRHSMPEJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "6-Amylmercaptopurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.96",
        "pkb": "1:4:0.81;1:8:2.37;1:9:-7.81",
        "smiles": "CCCCCSc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione",
            "KEGG: C14615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.59,
        "deltagerr": 6.84,
        "formula": "C20H28O3",
        "id": "cpd10314",
        "inchikey": "KYLCHXHHSBPYCB-GECNCUIPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.43;1:19:14.55",
        "pkb": "1:19:-2.99;1:21:-4.87;1:22:-7.57",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol; (3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol; 9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol",
            "KEGG: C14616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H33FO3",
        "id": "cpd10315",
        "inchikey": "XKASGEXHNLDQIB-ZPPBZJDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.62;1:21:18.30;1:22:13.61",
        "pkb": "1:20:-2.99;1:21:-1.36;1:22:-3.38",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grasan Chrysoidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysoidine free base; Grasan Chrysoidine",
            "KEGG: C14617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.52,
        "deltagerr": 6.58,
        "formula": "C12H12N4",
        "id": "cpd10316",
        "inchikey": "IWRVPXDHSLTIOC-FOCLMDBBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Grasan Chrysoidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.06",
        "pkb": "1:2:-4.40;1:5:0.81;1:13:-1.63;1:16:3.57",
        "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluprednisolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione; 6alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione; 6alpha-Fluoroprednisolone; Fluprednisolone",
            "KEGG: C14618"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27FO5",
        "id": "cpd10317",
        "inchikey": "MYYIMZRZXIQBGI-HVIRSNARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Fluprednisolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.40;1:24:14.75;1:25:12.58;1:26:13.85",
        "pkb": "1:21:-6.49;1:23:-8.56;1:24:-2.85;1:25:-3.84;1:26:-3.33",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Chloroacetanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Chloroacetanilide; N-(2-Chlorophenyl)acetamide; o-Chloroacetanilide",
            "KEGG: C14619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.66,
        "deltagerr": 0.61,
        "formula": "C8H8ClNO",
        "id": "cpd10318",
        "inchikey": "KNVQTRVKSOEHPU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "o-Chloroacetanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.86",
        "pkb": "1:11:-4.47",
        "smiles": "CC(=O)Nc1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acetamido-6H-dibenzo[b,d]pyran-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-6H-dibenzo[b,d]pyran-6-one",
            "KEGG: C14620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.86,
        "deltagerr": 2.84,
        "formula": "C15H11NO3",
        "id": "cpd10319",
        "inchikey": "RCYCXZHAYRTYPO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "2-Acetamido-6H-dibenzo[b,d]pyran-6-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:14.51",
        "pkb": "1:18:-4.38;1:19:-7.09",
        "smiles": "CC(=O)Nc1ccc2oc(=O)c3ccccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-17-methyl-11-oxotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-17-methyl-11-oxotestosterone; 9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-3,11-dione",
            "KEGG: C14621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27FO3",
        "id": "cpd10320",
        "inchikey": "YUMWOIMGKYOLOA-MWTXUKJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "9-Fluoro-17-methyl-11-oxotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.99;1:13:19.47;1:20:14.55",
        "pkb": "1:20:-2.99;1:22:-5.12;1:24:-8.28",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-Methoxy-4'-nitrostilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene; (E)-Methoxy-4'-nitrostilbene",
            "KEGG: C14622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13NO3",
        "id": "cpd10321",
        "inchikey": "PDFBJCRLHMEJQP-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "(E)-Methoxy-4'-nitrostilbene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-4.82",
        "smiles": "COc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(Ethylthio)purine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(Ethylthio)purine; 6-Ethylmercaptopurine",
            "KEGG: C14623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.77,
        "deltagerr": 1.37,
        "formula": "C7H8N4S",
        "id": "cpd10322",
        "inchikey": "XTJLAIOQORFEOI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "6-(Ethylthio)purine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.96",
        "pkb": "1:4:0.81;1:8:2.37;1:9:-7.81",
        "smiles": "CCSc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstane-3,17-diol dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstane-3alpha,17beta-diol dipropionate; Androstane-3,17-diol dipropionate",
            "KEGG: C14624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.04,
        "deltagerr": 7.25,
        "formula": "C25H40O4",
        "id": "cpd10323",
        "inchikey": "FWAYUWSHYLKUEY-LFWYWRBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Androstane-3,17-diol dipropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:28:-6.74;1:29:-7.34",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Fluoro-6alpha-methylprednisolone 21-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Fluoro-6alpha-methylprednisolone 21-acetate",
            "KEGG: C14625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H31FO6",
        "id": "cpd10324",
        "inchikey": "KYVZRGYRHWSJFB-OOACPSMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "9alpha-Fluoro-6alpha-methylprednisolone 21-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.07;1:21:13.68;1:22:16.25;1:24:12.58",
        "pkb": "1:21:-3.39;1:24:-3.84;1:26:-5.62;1:27:-8.64;1:31:-7.02",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CB 1414",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene; Azo-mustard; CB 1414",
            "KEGG: C14626"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 20.64,
        "deltagerr": 6.77,
        "formula": "C18H18Cl2N3O2",
        "id": "cpd10325",
        "inchikey": "JRQFCUCILBFUNR-QURGRASLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "CB 1414",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:3.37",
        "pkb": "1:7:-5.16;1:8:1.42;1:19:-0.98",
        "smiles": "Cc1cc(N(CCCl)CCCl)ccc1/N=N/c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-Hydroxytestosterone; 14alpha,17beta-Dihydroxyandrost-4-en-3-one",
            "KEGG: C14627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.98,
        "deltagerr": 9.49,
        "formula": "C19H28O3",
        "id": "cpd10326",
        "inchikey": "GLOZYJRFVSVZDB-XNIJUTNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "14-Hydroxytestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.53;1:18:13.98;1:20:14.83",
        "pkb": "1:18:-3.19;1:20:-2.97;1:22:-4.82",
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5alpha-Dihydro-2-(hydroxymethylene)testosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2-hydroxymethylene-5alpha-androstan-3-one; 4,5alpha-Dihydro-2-(hydroxymethylene)testosterone",
            "KEGG: C14628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.15,
        "deltagerr": 7.43,
        "formula": "C20H30O3",
        "id": "cpd10327",
        "inchikey": "DKCLFTBKKHWBQS-CVEXGSQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "4,5alpha-Dihydro-2-(hydroxymethylene)testosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38;1:23:8.96",
        "pkb": "1:19:-0.88;1:20:-5.75;1:23:-5.44",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)/C(=C\\O)C[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluorometholone 17-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone; 9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione 17-acetate; 9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 17-acetate; Fluorometholone 17-acetate",
            "KEGG: C14629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H31FO5",
        "id": "cpd10328",
        "inchikey": "YRFXGQHBPBMFHW-SBTZIJSASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Fluorometholone 17-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.26;1:21:17.63;1:23:13.64",
        "pkb": "1:23:-3.39;1:25:-5.62;1:26:-8.07;1:30:-7.00",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione",
            "KEGG: C14630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd10329",
        "inchikey": "RWGSFMGQJFCHTC-ORKYMPNQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.13;1:21:13.66;1:24:19.43",
        "pkb": "1:21:-3.39;1:23:-5.18;1:25:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cetadiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,16alpha-Dihydroxy-5-androstene; 5-Androstene-3beta,16alpha-diol; Cetadiol",
            "KEGG: C14631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.0,
        "deltagerr": 6.88,
        "formula": "C19H30O2",
        "id": "cpd10330",
        "inchikey": "CVCDJRPXEWJAAY-UVSUZTNJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Cetadiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.20;1:20:18.56",
        "pkb": "1:19:-1.63;1:20:-1.01",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SKI22936",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Methyl-11-oxoprogesterone; 6alpha-Methylpregn-4-ene-3,11,20-trione; SKI22936",
            "KEGG: C14632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.81,
        "deltagerr": 6.79,
        "formula": "C22H30O3",
        "id": "cpd10331",
        "inchikey": "NUSUWEUUEXDJDY-CMYFSFSVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "SKI22936",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.33;1:23:19.44",
        "pkb": "1:21:-4.96;1:22:-7.78;1:24:-7.15",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxy-2-acetamidofluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-2-acetamidofluorene; N-(7-Hydroxy-9H-fluoren-2-yl)acetamide",
            "KEGG: C14633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.0,
        "deltagerr": 3.19,
        "formula": "C15H13NO2",
        "id": "cpd10332",
        "inchikey": "RAYOKTUAMJNEFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "7-Hydroxy-2-acetamidofluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.28;1:14:14.35;1:18:9.93",
        "pkb": "1:17:-4.39;1:18:-5.49",
        "smiles": "CC(=O)Nc1ccc2c(c1)Cc1cc(O)ccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methandriol dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methandriol dipropionate",
            "KEGG: C14634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.98,
        "deltagerr": 6.94,
        "formula": "C26H40O4",
        "id": "cpd10333",
        "inchikey": "YUKFLTKJFMBYJM-QNSWYLPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Methandriol dipropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:25:-7.34;1:29:-6.74",
        "smiles": "CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@](C)(OC(=O)CC)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17alpha-Epoxypregnenolone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate; 16alpha,17alpha-Epoxypregnenolone acetate",
            "KEGG: C14635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.51,
        "deltagerr": 10.0,
        "formula": "C23H32O4",
        "id": "cpd10334",
        "inchikey": "YRLVTBXOGJMZNC-QHKUYLHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "16alpha,17alpha-Epoxypregnenolone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.61",
        "pkb": "1:20:-4.29;1:23:-8.15;1:27:-6.97",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "U-6013",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione 21-acetate; 9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate; Isoflupredone acetate; U-6013",
            "KEGG: C14636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H29FO6",
        "id": "cpd10335",
        "inchikey": "ZOCUOMKMBMEYQV-GSLJADNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "U-6013",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.98;1:22:16.24;1:23:13.68;1:25:12.58",
        "pkb": "1:23:-3.39;1:25:-3.84;1:26:-5.53;1:27:-8.64;1:30:-7.02",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone",
            "KEGG: C14637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.58,
        "deltagerr": 7.31,
        "formula": "C21H24O4",
        "id": "cpd10336",
        "inchikey": "RBULKOMEEZXUGR-BIOQOPCMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.44;1:16:10.17",
        "pkb": "1:20:-4.87;1:21:-7.64;1:25:-6.77",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H]1OC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Fluoro-16alpha-hydroxyhydrocortisone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene- 3,20-dione; 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione; 9alpha-Fluoro-16alpha-hydroxyhydrocortisone",
            "KEGG: C14638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO6",
        "id": "cpd10337",
        "inchikey": "SXQQMCLQCSKJNC-OBYCQNJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "9alpha-Fluoro-16alpha-hydroxyhydrocortisone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.11;1:22:13.43;1:23:14.71;1:25:11.75;1:26:14.00",
        "pkb": "1:22:-3.39;1:23:-3.32;1:25:-4.21;1:26:-3.33;1:27:-5.09;1:28:-8.61",
        "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Indanone oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dihydro-2H-inden-2-one oxime; 2-Indanone oxime",
            "KEGG: C14639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.32,
        "deltagerr": 4.08,
        "formula": "C9H9NO",
        "id": "cpd10338",
        "inchikey": "UJLFLOAXKVGYIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2-Indanone oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.24",
        "pkb": "1:10:1.76",
        "smiles": "ON=C1Cc2ccccc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol cypionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estradiol 17beta-cyclopentylpropionate; Estradiol cypionate",
            "KEGG: C14640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.54,
        "deltagerr": 4.79,
        "formula": "C26H36O3",
        "id": "cpd10339",
        "inchikey": "UOACKFBJUYNSLK-XRKIENNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Estradiol cypionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:10.33",
        "pkb": "1:18:-5.45;1:25:-7.04",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesteryl oleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholest-5-en-3-beta-yl oleate; Cholesteryl cis-9-octadecenoate; Cholesteryl oleate; cholesteryl cis-9-octadecenoate; cholesteryl oleate; cholesteryl oleate-9,10-t2; oleic acid cholesteryl ester; oleoylcholesterol",
            "KEGG: C14641",
            "MetaCyc: CPD-15951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.4,
        "deltagerr": 7.09,
        "formula": "C45H78O2",
        "id": "cpd10340",
        "inchikey": "RJECHNNFRHZQKU-RMUVNZEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "Cholesteryl oleate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:47:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melengestrol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione acetate; 17alpha-Acetoxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione; Melengestrol acetate",
            "KEGG: C14642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.04,
        "deltagerr": 7.12,
        "formula": "C25H32O4",
        "id": "cpd10341",
        "inchikey": "UDKABVSQKJNZBH-DWNQPYOZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Melengestrol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:17.54",
        "pkb": "1:21:-4.86;1:23:-8.15;1:28:-7.01",
        "smiles": "C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medrysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione; Medrysone",
            "KEGG: C14643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.37,
        "deltagerr": 6.79,
        "formula": "C22H32O3",
        "id": "cpd10342",
        "inchikey": "GZENKSODFLBBHQ-ILSZZQPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Medrysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.37;1:24:19.44",
        "pkb": "1:21:-0.26;1:23:-4.94;1:25:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Bromophenylthiourea",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromophenylthiourea; N-p-Bromophenylthiourea",
            "KEGG: C14644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7BrN2S",
        "id": "cpd10343",
        "inchikey": "MRVQULNOKCOGHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "4-Bromophenylthiourea",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.22;1:10:13.88",
        "pkb": "",
        "smiles": "NC(=S)Nc1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol-17-phenylpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estra-1,3,5(10)-triene-3,17beta-diol 17-benzenepropionate; Estradiol-17-phenylpropionate",
            "KEGG: C14645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.5,
        "deltagerr": 4.5,
        "formula": "C27H32O3",
        "id": "cpd10344",
        "inchikey": "LQWSQQKTZLDGME-RYIFMDQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Estradiol-17-phenylpropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.33",
        "pkb": "1:20:-5.45;1:23:-7.05",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Dehydroprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Dehydroprogesterone; Pregna-4,11-diene-3,20-dione",
            "KEGG: C14646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.98,
        "deltagerr": 6.8,
        "formula": "C21H28O2",
        "id": "cpd10345",
        "inchikey": "XMUAORABVRJUDU-LEKSSAKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "11-Dehydroprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.42;1:22:19.41",
        "pkb": "1:21:-4.84;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Braxoron",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Bromo-11-oxoprogesterone; 9alpha-Bromopregn-4-ene-3,11,20-trione; Braxoron",
            "KEGG: C14647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27BrO3",
        "id": "cpd10346",
        "inchikey": "NWFOHSCPTMLQIH-GHMDXEKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Braxoron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.23;1:24:19.38",
        "pkb": "1:22:-7.97;1:23:-4.97;1:25:-7.24",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Chloro-17-acetoxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Chloro-17-acetoxyprogesterone; 6alpha-Chloro-17-hydroxypregn-4-ene-3,20-dione acetate",
            "KEGG: C14648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.7,
        "deltagerr": 6.87,
        "formula": "C23H31ClO4",
        "id": "cpd10347",
        "inchikey": "DCVGANSDLNPXGO-WXLIAARGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "6alpha-Chloro-17-acetoxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.78;1:22:17.83",
        "pkb": "1:21:-5.59;1:23:-8.07;1:28:-7.00",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15alpha-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-alpha-hydroxytestosterone; 15alpha,17beta-Dihydroxyandrost-4-en-3-one; 15alpha-Hydroxytestosterone",
            "KEGG: C14649",
            "MetaCyc: CPD-11588"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd10348",
        "inchikey": "KYGUQDTWUBBBSD-KHRDBAEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "15alpha-Hydroxytestosterone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.53;1:19:14.41;1:22:15.15",
        "pkb": "1:19:-2.97;1:21:-4.82;1:22:-2.87",
        "smiles": "C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)C1[C@@H](O)C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Dehydroestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyestra-1,3,5(10),6-tetraen-17-one; 6-Dehydroestrone",
            "KEGG: C14650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.24,
        "deltagerr": 4.24,
        "formula": "C18H20O2",
        "id": "cpd10349",
        "inchikey": "WTRRIQCGCGCMQA-CBZIJGRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "6-Dehydroestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.67",
        "pkb": "1:19:-7.48;1:20:-5.94",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16,17-Epoxydeoxycorticosterone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16,17-Epoxydeoxycorticosterone acetate; 16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate",
            "KEGG: C14651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.73,
        "deltagerr": 10.0,
        "formula": "C23H30O5",
        "id": "cpd10350",
        "inchikey": "QZHWBQCNOKNTPO-UIHBBMEUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "16,17-Epoxydeoxycorticosterone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52;1:21:15.38",
        "pkb": "1:22:-4.17;1:23:-4.93;1:24:-8.80;1:28:-7.01",
        "smiles": "CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol; 19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol",
            "KEGG: C14652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.59,
        "deltagerr": 7.13,
        "formula": "C20H28O2",
        "id": "cpd10351",
        "inchikey": "XSQAQKNJHGGMRV-KXMHTTHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:17.59;1:20:18.22",
        "pkb": "1:19:-1.85;1:20:-1.21",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Descinolone acetonide",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Deoxytriamcinoline acetonide; Descinolone acetonide",
            "KEGG: C14653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H31FO5",
        "id": "cpd10352",
        "inchikey": "BSHYASCHOGHGHW-PIQRJGQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Descinolone acetonide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.16;1:21:13.64;1:26:17.51",
        "pkb": "1:18:-5.66;1:21:-3.39;1:24:-4.93;1:25:-8.13;1:27:-4.10",
        "smiles": "CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12alpha-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-Hydroxy-4-pregnene-3,20-dione; 12alpha-Hydroxyprogesterone",
            "KEGG: C14654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.38,
        "deltagerr": 6.82,
        "formula": "C21H30O3",
        "id": "cpd10353",
        "inchikey": "GBYPMNXBNFQGAV-GCOKGBOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "12alpha-Hydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.47;1:21:19.46;1:24:14.67",
        "pkb": "1:22:-4.82;1:23:-7.36;1:24:-2.94",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17,17-Dimethyl-18-norandrosta-4,13-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17,17-Dimethyl-18-norandrosta-4,13-dien-3-one",
            "KEGG: C14655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.88,
        "deltagerr": 4.81,
        "formula": "C20H28O",
        "id": "cpd10354",
        "inchikey": "SPKAUGWCKWXQFM-QSFXBCCZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "17,17-Dimethyl-18-norandrosta-4,13-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.39",
        "pkb": "1:19:-4.82",
        "smiles": "CC1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-2-acetamidofluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-2-acetamidofluorene; N-(3-Hydroxy-2-fluorenyl)acetamide",
            "KEGG: C14656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.0,
        "deltagerr": 3.19,
        "formula": "C15H13NO2",
        "id": "cpd10355",
        "inchikey": "MNPABTKJCQDDNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "3-Hydroxy-2-acetamidofluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.31;1:14:15.28;1:18:8.76",
        "pkb": "1:17:-4.50;1:18:-6.18",
        "smiles": "CC(=O)Nc1cc2c(cc1O)-c1ccccc1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Diphenylindone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Diphenyl-1-indanone; 2,3-Diphenyl-1H-inden-1-one; 2,3-Diphenylindone",
            "KEGG: C14657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 218.13,
        "deltagerr": 2.56,
        "formula": "C21H14O",
        "id": "cpd10356",
        "inchikey": "POVRXYLNLVVNGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "2,3-Diphenylindone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.64",
        "smiles": "O=C1C(c2ccccc2)=C(c2ccccc2)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregnenolone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxypregn-5-en-20-one acetate; Pregnenolone acetate",
            "KEGG: C14658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.0,
        "deltagerr": 6.9,
        "formula": "C23H34O3",
        "id": "cpd10357",
        "inchikey": "CRRKVZVYZQXICQ-RJJCNJEVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Pregnenolone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.40",
        "pkb": "1:23:-7.52;1:26:-6.84",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid; Carbestrol",
            "KEGG: C14660"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 131.61,
        "deltagerr": 1.67,
        "formula": "C17H21O3",
        "id": "cpd10358",
        "inchikey": "VJKVHUZOVAWKEB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Carbestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.40",
        "pkb": "1:13:-4.82",
        "smiles": "CCC1=C(c2ccc(OC)cc2)CCC(C(=O)[O-])C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Ethyl-17beta-estradiol 3-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Ethyl-17beta-estradiol 3-methyl ether; 3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol",
            "KEGG: C14661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.59,
        "deltagerr": 4.37,
        "formula": "C21H30O2",
        "id": "cpd10359",
        "inchikey": "NVYBDSYHTNOJSQ-MJCUULBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "17alpha-Ethyl-17beta-estradiol 3-methyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-4.82;1:21:-0.27",
        "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-Nitrostilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-Nitrostilbene; trans-p-Nitrostilbene",
            "KEGG: C14662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H11NO2",
        "id": "cpd10360",
        "inchikey": "ZISCOWXWCHUSMH-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "(E)-4-Nitrostilbene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone isocaproate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate; Testosterone isocaproate",
            "KEGG: C14663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.77,
        "deltagerr": 6.9,
        "formula": "C25H38O3",
        "id": "cpd10361",
        "inchikey": "PPYHLSBUTAPNGT-BKWLFHPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Testosterone isocaproate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52",
        "pkb": "1:22:-4.81;1:24:-7.05",
        "smiles": "CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide; 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide",
            "KEGG: C14664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33FO6",
        "id": "cpd10362",
        "inchikey": "TZFZVQNBXVBQDC-JNQJZLCISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.11;1:21:13.41;1:31:14.02",
        "pkb": "1:21:-3.39;1:22:-5.36;1:24:-8.73;1:26:-4.80;1:27:-4.07;1:31:-3.33",
        "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oranabol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one; 4-Hydroxy-17alpha-methyltestosterone; Oranabol; Oxymesterone",
            "KEGG: C14665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.57,
        "deltagerr": 6.89,
        "formula": "C20H30O3",
        "id": "cpd10363",
        "inchikey": "RXXBBHGCAXVBES-XMUHMHRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Oranabol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.31",
        "pkb": "1:19:-0.53;1:21:-3.65;1:23:-6.52",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methoxydibenzyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Methoxyphenyl)-2-phenylethane; 1-Methoxy-4-(2-phenylethyl)benzene; 4-Methoxydibenzyl",
            "KEGG: C14666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 177.37,
        "deltagerr": 1.45,
        "formula": "C15H16O",
        "id": "cpd10364",
        "inchikey": "AFPZIAQJQAQDAQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "4-Methoxydibenzyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.82",
        "smiles": "COc1ccc(CCc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Testosterone phenylpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyandrost-4-en-3-one 3-phenylpropionate; Testosterone phenylpropionate",
            "KEGG: C14667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.95,
        "deltagerr": 6.93,
        "formula": "C28H36O3",
        "id": "cpd10365",
        "inchikey": "HHSXYDOROIURIP-FEZCWRLCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Testosterone phenylpropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52",
        "pkb": "1:21:-4.81;1:24:-7.05",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortancyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione; Cortancyl; Prednisone 21-acetate",
            "KEGG: C14668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.66,
        "deltagerr": 6.81,
        "formula": "C23H28O6",
        "id": "cpd10366",
        "inchikey": "MOVRKLZUVNCBIP-RFZYENFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Cortancyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.30;1:21:16.24;1:24:12.60",
        "pkb": "1:22:-5.10;1:24:-3.85;1:25:-8.68;1:26:-7.73;1:29:-6.93",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxy-12alpha-bromoprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxy-12alpha-bromoprogesterone; 12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione",
            "KEGG: C14669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29BrO3",
        "id": "cpd10367",
        "inchikey": "BJZVIASULZGRCL-YRCLAMMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "11beta-Hydroxy-12alpha-bromoprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.48;1:21:19.45;1:25:13.90",
        "pkb": "1:22:-4.83;1:23:-7.36;1:25:-3.28",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)[C@H](Br)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10beta-Hydroxynorethindrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 10beta-Hydroxynorethindrone; 17-Ethynyl-10-hydroxy-19-nortestosterone; 17alpha-Ethinyl-10beta,17beta-dihydroxy-4-estren-3-one",
            "KEGG: C14670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.79,
        "deltagerr": 8.67,
        "formula": "C20H26O3",
        "id": "cpd10368",
        "inchikey": "GYRPICHNIDQFOD-RPZLJYRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "10beta-Hydroxynorethindrone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.12;1:19:17.59;1:20:13.94",
        "pkb": "1:19:-1.66;1:20:-3.26;1:21:-5.76",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Ketoandrosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Ketoandrosterone; 3alpha-Hydroxy-5alpha-androstane-11,17-dione",
            "KEGG: C14671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.1,
        "deltagerr": 7.13,
        "formula": "C19H28O3",
        "id": "cpd10369",
        "inchikey": "IUNYGQONJQTULL-UFTZPVOZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "11-Ketoandrosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:19.68;1:22:18.30",
        "pkb": "1:19:-7.80;1:21:-7.16;1:22:-1.36",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Chlorobenzhydrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-Chlorophenyl)phenylmethanol; p-Chlorobenzhydrol",
            "KEGG: C14672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.54,
        "deltagerr": 1.02,
        "formula": "C13H11ClO",
        "id": "cpd10370",
        "inchikey": "AJYOOHCNOXWTKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "p-Chlorobenzhydrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.71",
        "pkb": "1:9:-3.36",
        "smiles": "OC(c1ccccc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Dehydrocholesterol benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Dehydrocholesterol benzoate; Cholesta-5,7-dien-3beta-ol benzoate",
            "KEGG: C14673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.38,
        "deltagerr": 6.88,
        "formula": "C34H48O2",
        "id": "cpd10371",
        "inchikey": "IHOQNBAZWVTKFK-BVBBTSNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "7-Dehydrocholesterol benzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:30:-6.90",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17alpha-Dihydroxyprogesterone acetophenide",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17alpha-Dihydroxyprogesterone acetophenide",
            "KEGG: C14674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.93,
        "deltagerr": 10.03,
        "formula": "C29H36O4",
        "id": "cpd10372",
        "inchikey": "AHBKIEXBQNRDNL-BXXPAUNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "16alpha,17alpha-Dihydroxyprogesterone acetophenide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.58;1:23:17.63",
        "pkb": "1:20:-5.22;1:22:-8.13;1:24:-4.68;1:25:-4.06",
        "smiles": "CC(=O)[C@@]12OC(C)(c3ccccc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corticosterone 21-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate; Corticosterone 21-acetate",
            "KEGG: C14675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.06,
        "deltagerr": 6.84,
        "formula": "C23H32O5",
        "id": "cpd10373",
        "inchikey": "WKQCPUMQBMFPLC-ZWFCQKKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Corticosterone 21-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.51;1:21:17.17",
        "pkb": "1:22:-4.85;1:23:-8.07;1:27:-6.97;1:28:-0.26",
        "smiles": "CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloroprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloropregn-4-ene-3,20-dione; 4-Chloroprogesterone",
            "KEGG: C14676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.68,
        "deltagerr": 6.89,
        "formula": "C21H29ClO2",
        "id": "cpd10374",
        "inchikey": "MSWUPHPHYAFBLX-QCGOMIHKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "4-Chloroprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.34",
        "pkb": "1:23:-6.29;1:24:-7.40",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta1-Progesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dehydroprogesterone; Pregna-1,4-diene-3,20-dione; delta1-Progesterone",
            "KEGG: C14677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.53,
        "deltagerr": 6.82,
        "formula": "C21H28O2",
        "id": "cpd10375",
        "inchikey": "QIEPWCSVQYUPIY-LEKSSAKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "delta1-Progesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.35;1:21:19.44",
        "pkb": "1:22:-7.36;1:23:-5.00",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-2-acetamidofluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-2-acetamidofluorene; N-(5-Hydroxy-2-fluorenyl)acetamide",
            "KEGG: C14678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.0,
        "deltagerr": 3.19,
        "formula": "C15H13NO2",
        "id": "cpd10376",
        "inchikey": "LAMHNIXDQRUHBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "5-Hydroxy-2-acetamidofluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.29;1:14:14.33;1:18:9.74",
        "pkb": "1:17:-4.39;1:18:-5.59",
        "smiles": "CC(=O)Nc1ccc2c(c1)Cc1cccc(O)c1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Methoxystilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(p-Methoxyphenyl)-2-phenylethene; p-Methoxystilbene",
            "KEGG: C14679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.38,
        "deltagerr": 1.51,
        "formula": "C15H14O",
        "id": "cpd10377",
        "inchikey": "XWYXLYCDZKRCAD-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "p-Methoxystilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.82",
        "smiles": "COc1ccc(/C=C/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Pregnane-3alpha,17alpha,20alpha-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Pregnane-3alpha,17alpha,20alpha-triol",
            "KEGG: C14680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.12,
        "deltagerr": 7.2,
        "formula": "C21H36O3",
        "id": "cpd10378",
        "inchikey": "SCPADBBISMMJAW-UHHUKTEYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "5beta-Pregnane-3alpha,17alpha,20alpha-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.30;1:23:13.42;1:24:15.11",
        "pkb": "1:22:-1.36;1:23:-3.46;1:24:-3.13",
        "smiles": "C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17alpha-Epoxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-alpha,17-Epoxypregn-4-ene-3,20-dione; 16alpha,17alpha-Epoxyprogesterone",
            "KEGG: C14681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.05,
        "deltagerr": 9.99,
        "formula": "C21H28O3",
        "id": "cpd10379",
        "inchikey": "LHNVKVKZPHUYQO-SRWWVFQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "16alpha,17alpha-Epoxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.57;1:21:17.56",
        "pkb": "1:22:-4.93;1:23:-8.12;1:24:-4.17",
        "smiles": "CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxyestra-2,5(10)-dien-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxyestra-2,5(10)-dien-17beta-ol",
            "KEGG: C14682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.75,
        "deltagerr": 4.71,
        "formula": "C19H28O2",
        "id": "cpd10380",
        "inchikey": "XFFZLECPCHQJIR-GFEQUFNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "3-Methoxyestra-2,5(10)-dien-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38",
        "pkb": "1:19:-0.88;1:20:-4.75",
        "smiles": "COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxy-17alpha-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one; 11beta-Hydroxy-17alpha-methyltestosterone",
            "KEGG: C14683"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.15,
        "deltagerr": 6.83,
        "formula": "C20H30O3",
        "id": "cpd10381",
        "inchikey": "UBIBSXMTVJAYTQ-OWLVHUDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "11beta-Hydroxy-17alpha-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.53;1:19:14.40;1:22:15.06",
        "pkb": "1:19:-2.99;1:22:-2.85;1:23:-4.84",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one; 4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one",
            "KEGG: C14684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.93,
        "deltagerr": 6.79,
        "formula": "C20H28O2",
        "id": "cpd10382",
        "inchikey": "BFMZZSBHQOCQFQ-HTDHLNIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.25",
        "pkb": "1:19:-0.49;1:22:-4.98",
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydrostilbene; 1,2-Diphenylethane; Dibenzyl",
            "KEGG: C14685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 203.3,
        "deltagerr": 1.23,
        "formula": "C14H14",
        "id": "cpd10383",
        "inchikey": "QWUWMCYKGHVNAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Dibenzyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc(CCc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicyclohexylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicyclohexylamine; N-Cyclohexylcyclohexanamine; dicyclohexylamine",
            "CornCyc: CPD0-1376",
            "EcoCyc: CPD0-1376",
            "KEGG: C14686",
            "MetaCyc: CPD0-1376",
            "PlantCyc: CPD0-1376"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 254.24,
        "deltagerr": 3.66,
        "formula": "C12H24N",
        "id": "cpd10384",
        "inchikey": "XBPCUCUWBYBCDP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Dicyclohexylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:11.12",
        "smiles": "C1CCC([NH2+]C2CCCCC2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ethoxyethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethoxyethanol",
            "KEGG: C14687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.03,
        "deltagerr": 0.47,
        "formula": "C4H10O2",
        "id": "cpd10385",
        "inchikey": "ZNQVEEAIQZEUHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "2-Ethoxyethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.12",
        "pkb": "1:1:-2.75;1:4:-4.14",
        "smiles": "CCOCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-Dichlorethyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Dichloro-3-oxapentane; 2,2'-Dichlorethyl ether; Bis(2-chloroethyl)ether",
            "KEGG: C14688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.34,
        "deltagerr": 0.88,
        "formula": "C4H8Cl2O",
        "id": "cpd10386",
        "inchikey": "ZNSMNVMLTJELDZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "2,2'-Dichlorethyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.14",
        "smiles": "ClCCOCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-Oxydiethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Dihydroxy-3-oxapentane; 2,2'-Oxydiethanol; Diethylene glycol",
            "KEGG: C14689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.38,
        "deltagerr": 0.5,
        "formula": "C4H10O3",
        "id": "cpd10387",
        "inchikey": "MTHSVFCYNBDYFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "2,2'-Oxydiethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.82;1:7:15.42",
        "pkb": "1:1:-2.75;1:4:-4.15;1:7:-2.75",
        "smiles": "OCCOCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetraethylenepentamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,11-Diamino-3,6,9-triazaundecane; Tetraethylenepentamine",
            "KEGG: C14690"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 266.36,
        "deltagerr": 2.21,
        "formula": "C8H26N5",
        "id": "cpd10388",
        "inchikey": "FAGUFWYHJQFNRV-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Tetraethylenepentamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:9.81;1:4:4.92;1:7:8.47;1:10:3.87;1:13:9.25",
        "smiles": "[NH3+]CCNCC[NH2+]CCNCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Diethylethanamine; N,N-diethylethanamine; Triethylamine; triethylamine",
            "KEGG: C14691",
            "MetaCyc: TRIETHYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 9.41,
        "deltagerr": 1.24,
        "formula": "C6H16N",
        "id": "cpd10389",
        "inchikey": "ZMANZCXQSJIPKH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Triethylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:10.21",
        "smiles": "CC[NH+](CC)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorodibromomethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorodibromomethane; Dibromochloromethane",
            "KEGG: C14692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHBr2Cl",
        "id": "cpd10390",
        "inchikey": "GATVIKZLVQHOMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Chlorodibromomethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Br)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BHT",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Bis(1,1-dimethylethyl)-4-methylphenol; 2,6-Di-t-butyl-4-methylphenol; 2,6-Di-tert-butyl-p-cresol; 2,6-bis-(1,1-dimethylethyl)-4-methylphenol; BHT; Butylated hydroxytoluene; Butylhydroxytoluene",
            "KEGG: C14693",
            "MetaCyc: CPD-18942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.63,
        "deltagerr": 2.45,
        "formula": "C15H24O",
        "id": "cpd10391",
        "inchikey": "NLZUEZXRPGMBCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "BHT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.60",
        "pkb": "1:14:-4.56",
        "smiles": "Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neozone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylaminonaphthalene; N-Phenyl-2-naphthylamine; Neozone",
            "KEGG: C14694"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 219.04,
        "deltagerr": 1.73,
        "formula": "C16H13N",
        "id": "cpd10392",
        "inchikey": "KEQFTVQCIQJIQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Neozone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:0.52",
        "smiles": "c1ccc(Nc2ccc3ccccc3c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triglycollamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrilotriacetate; Nitrilotriacetic acid; Triglycollamic acid; nitrilotriacetate; nitrilotriacetic acid; triglycine; triglycollamic acid",
            "KEGG: C14695",
            "MetaCyc: CPD-10188"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -228.94,
        "deltagerr": 1.24,
        "formula": "C6H7NO6",
        "id": "cpd10393",
        "inchikey": "MGFYIUFZLHCRTH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Triglycollamic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:1.97;1:10:2.56;1:13:3.16",
        "pkb": "1:1:8.63",
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nonanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxynonane; 1-Nonanol; n-Nonyl alcohol",
            "KEGG: C14696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.89,
        "deltagerr": 0.7,
        "formula": "C9H20O",
        "id": "cpd10394",
        "inchikey": "ZWRUINPWMLAQRD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "1-Nonanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.84",
        "pkb": "1:1:-1.99",
        "smiles": "CCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Isoamylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Isopentylphenol; p-Isoamylphenol",
            "KEGG: C14697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.0,
        "deltagerr": 0.81,
        "formula": "C11H16O",
        "id": "cpd10395",
        "inchikey": "YSNKZJBCZRIRQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "p-Isoamylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.31",
        "pkb": "1:7:-5.44",
        "smiles": "CC(C)CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Heptylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-n-Heptylphenol; p-Heptylphenol; p-Hydroxyheptylbenzene",
            "KEGG: C14698"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.79,
        "deltagerr": 0.91,
        "formula": "C13H20O",
        "id": "cpd10396",
        "inchikey": "KNDDEFBFJLKPFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "p-Heptylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.31",
        "pkb": "1:7:-5.44",
        "smiles": "CCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxychlordene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxychlordene; Chlordene hydroxide",
            "KEGG: C14699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.09,
        "deltagerr": 9.63,
        "formula": "C10H6Cl6O",
        "id": "cpd10397",
        "inchikey": "YQWCIPIEEBVRNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "1-Hydroxychlordene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.49",
        "pkb": "1:17:-3.02",
        "smiles": "OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethoxyflurane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-1,1,2-trifluoroethyl ethyl ether; Ethoxyflurane",
            "KEGG: C14700"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6ClF3O",
        "id": "cpd10398",
        "inchikey": "WOKICPFFJCXEDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Ethoxyflurane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.55",
        "smiles": "CCOC(F)(F)C(F)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paraquat",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-Dimethyl-4,4'-bipyridinium; Paraquat; paraquat",
            "EcoCyc: CPD0-2336",
            "KEGG: C14701",
            "MetaCyc: CPD0-2336"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 220.22,
        "deltagerr": 2.4,
        "formula": "C12H14N2",
        "id": "cpd10399",
        "inchikey": "INFDPOAKFNIJBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Paraquat",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[n+]1ccc(-c2cc[n+](C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Dinitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dinitrobenzene; o-Dinitrobenzene",
            "KEGG: C14702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4N2O4",
        "id": "cpd10400",
        "inchikey": "IZUKQUVSCNEFMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "o-Dinitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-Dimethylnaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Dimethylnaphthalene",
            "KEGG: C14703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.43,
        "deltagerr": 1.51,
        "formula": "C12H12",
        "id": "cpd10401",
        "inchikey": "XAABPYINPXYOLM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "1,8-Dimethylnaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc2cccc(C)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethylnitrosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethylnitrosamine; N-Nitrosodimethylamine; N-nitrosodimethylamine",
            "KEGG: C14704",
            "MetaCyc: CPD-18996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6N2O",
        "id": "cpd10402",
        "inchikey": "UMFJAHHVKNCGLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Dimethylnitrosamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.52",
        "smiles": "CN(C)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1,1,2-Tetrachloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,1,2-Tetrachloroethane; 1,1,1,2-tetrachloroethane",
            "KEGG: C14705",
            "MetaCyc: 1112-TETRACHLOROETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.88,
        "deltagerr": 0.71,
        "formula": "C2H2Cl4",
        "id": "cpd10403",
        "inchikey": "QVLAWKAXOMEXPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "1,1,1,2-Tetrachloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DES",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethyl sulfate",
            "KEGG: C14706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10O4S",
        "id": "cpd10404",
        "inchikey": "DENRZWYUOJLTMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "DES",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOS(=O)(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromoform",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromoform; Tribromomethane",
            "KEGG: C14707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHBr3",
        "id": "cpd10405",
        "inchikey": "DIKBFYAXUHHXCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Bromoform",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "BrC(Br)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromodichloromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromodichloromethane",
            "KEGG: C14708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHBrCl2",
        "id": "cpd10406",
        "inchikey": "FMWLUWPQPKEARP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Bromodichloromethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tert-Butyl benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dimethylethyl benzoate; tert-Butyl benzoate",
            "KEGG: C14709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.31,
        "deltagerr": 1.28,
        "formula": "C11H14O2",
        "id": "cpd10407",
        "inchikey": "LYDRKKWPKKEMNZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "tert-Butyl benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.90",
        "smiles": "CC(C)(C)OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ibutoh",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxymethylpropane; 1-hydroxymethylpropane; 2-Methyl-1-propanol; 2-methyl-1-propanol; 2-methylpropanol; Isobutyl alcohol; butanol; isobutanol; isobutyl alcohol",
            "AraCyc: ISOBUTANOL",
            "BiGG: ibutoh",
            "BrachyCyc: ISOBUTANOL",
            "KEGG: C14710",
            "MetaCyc: ISOBUTANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.62,
        "deltagerr": 0.36,
        "formula": "C4H10O",
        "id": "cpd10408",
        "inchikey": "ZXEKIIBDNHEJCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Isobutyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.33",
        "pkb": "1:5:-1.78",
        "smiles": "CC(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nickel chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: NiCl2; Nickel Chloride; Nickel chloride; Nickel(II) chloride; dichloronickel",
            "KEGG: C14711",
            "PlantCyc: NICL2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl2Ni",
        "id": "cpd10409",
        "inchikey": "QMMRZOWCJAIUJA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "Nickel chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-7.00;3:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-].[Cl-].[Ni+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-DCA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-2,5-dichlorobenzene; 2,5-DCA; 2,5-Dichloroaniline",
            "KEGG: C14712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.25,
        "deltagerr": 0.65,
        "formula": "C6H5Cl2N",
        "id": "cpd10410",
        "inchikey": "AVYGCQXNNJPXSS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "2,5-DCA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:1.90",
        "smiles": "Nc1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dinitroaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-2,4-dinitrobenzene; 2,4-Dinitroaniline",
            "KEGG: C14713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5N3O4",
        "id": "cpd10411",
        "inchikey": "LXQOQPGNCGEELI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2,4-Dinitroaniline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.38",
        "pkb": "1:7:-0.81",
        "smiles": "Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m,p'-DDD",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane; m,p'-DDD",
            "KEGG: C14714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.95,
        "deltagerr": 1.11,
        "formula": "C14H10Cl4",
        "id": "cpd10412",
        "inchikey": "SMFZKOLFXRQOIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "m,p'-DDD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(C(c2cccc(Cl)c2)C(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroxylenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-3,5-dimethylphenol; Chloroxylenol",
            "KEGG: C14715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.24,
        "deltagerr": 0.77,
        "formula": "C8H9ClO",
        "id": "cpd10413",
        "inchikey": "OSDLLIBGSJNGJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Chloroxylenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.21",
        "pkb": "1:7:-6.26",
        "smiles": "Cc1cc(O)cc(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ethylhexyl-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethylhexyl-4-hydroxybenzoate",
            "KEGG: C14716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.94,
        "deltagerr": 1.0,
        "formula": "C15H22O3",
        "id": "cpd10414",
        "inchikey": "VTIMKVIDORQQFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "2-Ethylhexyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.50",
        "pkb": "1:7:-6.06;1:10:-6.88",
        "smiles": "CCCCC(CC)COC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-Deoxy-PGJ2",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,12E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oate; 11-oxo-5Z,9,12E,14E-prostatetraenoate; 15-Deoxy-PGJ2; 15-Deoxy-delta-12,14-PGJ2; 15-Deoxy-delta-12,14-prostaglandin J2; 15-deoxy-delta12,14-prostaglandin J2",
            "KEGG: C14717",
            "MetaCyc: CPD-21230"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 228.36,
        "deltagerr": 2.15,
        "formula": "C20H27O3",
        "id": "cpd10415",
        "inchikey": "VHRUMKCAEVRUBK-GODQJPCRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "15-Deoxy-PGJ2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.24;1:16:4.66",
        "pkb": "1:8:-5.00",
        "smiles": "CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptylparaben",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptyl p-hydroxybenzoate; Heptylparaben",
            "KEGG: C14718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.25,
        "deltagerr": 0.96,
        "formula": "C14H20O3",
        "id": "cpd10416",
        "inchikey": "ZTJORNVITHUQJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Heptylparaben",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.50",
        "pkb": "1:7:-6.06;1:10:-6.88",
        "smiles": "CCCCCCCOC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methallenestrilphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Methallenestrilphenol; N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid; alpha,alpha-Dimethyl-beta-ethylallenolic acid; beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid",
            "KEGG: C14719"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 117.02,
        "deltagerr": 1.92,
        "formula": "C17H19O3",
        "id": "cpd10417",
        "inchikey": "OKLBSPJQRWHBMY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Methallenestrilphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.78;1:17:4.54",
        "pkb": "1:12:-5.50",
        "smiles": "CCC(c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin",
            "KEGG: C14720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.27,
        "deltagerr": 2.34,
        "formula": "C18H16O4",
        "id": "cpd10418",
        "inchikey": "OFVOGSOIXOYRRC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.23",
        "pkb": "1:18:-7.12;1:19:-7.71;1:20:-4.83",
        "smiles": "CCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34a-Deoxy-rifamycin W",
        "abstract_compound": null,
        "aliases": [
            "Name: 34a-Deoxy-rifamycin W",
            "KEGG: C14721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.15,
        "deltagerr": 3.55,
        "formula": "C35H44NO10",
        "id": "cpd10419",
        "inchikey": "VFGOUSMZKMNRLA-CVQHHNHTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "34a-Deoxy-rifamycin W",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.78;1:25:7.78;1:26:5.64;1:38:13.98;1:42:14.44;1:43:15.31;1:44:14.84",
        "pkb": "1:20:-3.73;1:25:-7.90;1:26:-6.30;1:38:-3.00;1:42:-3.00;1:43:-2.99;1:44:-2.99",
        "smiles": "C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\\C)C(=O)c2c([O-])c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin W-hemiacetal",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin W-hemiacetal; rifamycin W hemiacetal; rifamycin W-hemiacetal",
            "KEGG: C14722",
            "MetaCyc: CPD-10240"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -245.22,
        "deltagerr": 3.62,
        "formula": "C35H42NO11",
        "id": "cpd10420",
        "inchikey": "NCODPHFFVLKXKM-UIYPQIFSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Rifamycin W-hemiacetal",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.85;1:25:5.64;1:26:7.77;1:42:14.58;1:43:15.09;1:44:14.08;1:46:11.97",
        "pkb": "1:20:-3.73;1:25:-7.90;1:26:-6.30;1:42:-3.00;1:43:-2.99;1:44:-3.06;1:46:-4.09",
        "smiles": "C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC(O)[C@@H](/C=C(\\C)C(=O)c3c([O-])c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@H](O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin Z",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin Z",
            "KEGG: C14723"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -242.96,
        "deltagerr": 3.51,
        "formula": "C35H40NO11",
        "id": "cpd10421",
        "inchikey": "OPAMTDKYMHWYPP-HSEBVMCKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "Rifamycin Z",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.78;1:25:5.64;1:26:7.77;1:42:14.50;1:43:15.05;1:44:14.00",
        "pkb": "1:20:-3.73;1:25:-7.90;1:26:-6.30;1:42:-3.00;1:43:-2.99;1:44:-3.10;1:47:-7.16",
        "smiles": "C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC(=O)[C@@H](/C=C(\\C)C(=O)c3c([O-])c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@H](O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethyl-desacetyl-rifamycin S",
        "abstract_compound": null,
        "aliases": [
            "Name: 27-O-demethyl-25-O-deacetyl-rifamycin S; 27-O-demethyl-25-O-desacetyl-rifamycin S; Demethyl-desacetyl-rifamycin S; demethyl-desacetyl-rifamycin S",
            "KEGG: C14724",
            "MetaCyc: CPD-10239"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -232.12,
        "deltagerr": 3.99,
        "formula": "C34H40NO11",
        "id": "cpd10422",
        "inchikey": "VCKBLTRSSYIXLX-SGWATCDRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.0,
        "name": "Demethyl-desacetyl-rifamycin S",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.28;1:25:12.77;1:35:13.93;1:39:14.39;1:40:14.80;1:42:6.83",
        "pkb": "1:16:-2.99;1:30:-4.96;1:35:-3.06;1:39:-3.00;1:40:-3.00;1:42:-6.38;1:45:-3.71",
        "smiles": "C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](O)[C@H](C)[C@@H](O)/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethyl-desacetyl-rifamycin SV",
        "abstract_compound": null,
        "aliases": [
            "Name: 27-O-Demethyl-25-O-desacetylrifamycin SV; 27-O-demethyl-25-O-deacetyl-rifamycin SV; 27-O-demethyl-25-O-desacetyl-rifamycin SV; Demethyl-desacetyl-rifamycin SV; demethyl-desacetyl-rifamycin SV",
            "KEGG: C14725",
            "MetaCyc: CPD-10238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -265.39,
        "deltagerr": 3.73,
        "formula": "C34H43NO11",
        "id": "cpd10423",
        "inchikey": "SZBBSPYCRZEOIN-SGWATCDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.0,
        "name": "Demethyl-desacetyl-rifamycin SV",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.36;1:25:15.14;1:35:13.90;1:39:14.74;1:40:8.53;1:41:7.09;1:43:10.34;1:46:15.66",
        "pkb": "1:16:-2.99;1:35:-3.06;1:39:-3.00;1:40:-6.69;1:41:-6.87;1:43:-6.08;1:46:-3.00",
        "smiles": "C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C(C)[C@H](O)[C@H](C)[C@@H](O)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3',4',5,5'-heptachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3',4',5,5'-Heptachloro-4-biphenylol; 2,2',3,3',4',5,5'-heptachloro-4-biphenylol",
            "KEGG: C14726"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.93,
        "deltagerr": 2.49,
        "formula": "C12H2Cl7O",
        "id": "cpd10424",
        "inchikey": "NMAGXCAAKZMNOI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "2,2',3,3',4',5,5'-heptachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.77",
        "pkb": "1:13:-7.84",
        "smiles": "[O-]c1c(Cl)cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "27-O-Demethyl-rifamycin SV",
        "abstract_compound": null,
        "aliases": [
            "Name: 27-O-Demethyl-rifamycin SV; 27-O-Demethylrifamycin SV; 27-O-demethyl-rifamycin SV",
            "KEGG: C14727",
            "MetaCyc: CPD-10237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -302.84,
        "deltagerr": 3.75,
        "formula": "C36H45NO12",
        "id": "cpd10425",
        "inchikey": "OBIXNJCNRZELPA-RRXPPWGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "27-O-Demethyl-rifamycin SV",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.59;1:25:14.01;1:35:14.50;1:39:14.96;1:40:8.53;1:41:7.09;1:43:10.34",
        "pkb": "1:16:-2.99;1:35:-3.06;1:39:-3.00;1:40:-6.69;1:41:-6.87;1:43:-6.08;1:44:-1.08",
        "smiles": "CC(=O)O[C@H]1C(C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H](O)[C@H]1C)C4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3',4',5-Hexachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3',4',5-Hexachloro-4-biphenylol",
            "KEGG: C14728"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.31,
        "deltagerr": 2.41,
        "formula": "C12H3Cl6O",
        "id": "cpd10426",
        "inchikey": "GBRSRHQBVBUJCF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "2,2',3,3',4',5-Hexachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.79",
        "pkb": "1:13:-7.84",
        "smiles": "[O-]c1c(Cl)cc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,4',5,5'-Hexachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,4',5,5'-Hexachloro-4-biphenylol",
            "KEGG: C14730"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.31,
        "deltagerr": 2.41,
        "formula": "C12H3Cl6O",
        "id": "cpd10428",
        "inchikey": "KVRQWFNZIYFJRU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "2,2',3,4',5,5'-Hexachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.78",
        "pkb": "1:13:-7.84",
        "smiles": "[O-]c1c(Cl)cc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Bromo-17beta-estradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-Bromo-1,3,5(10)-estratriene-3,17beta-diol; 16alpha-Bromo-17beta-estradiol",
            "KEGG: C14731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23BrO2",
        "id": "cpd10429",
        "inchikey": "ICCJJRSEGGYXMX-ZXXIGWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "16alpha-Bromo-17beta-estradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:13.79;1:21:10.33",
        "pkb": "1:19:-3.33;1:21:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](Br)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-OxoETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid; 5-OxoETE; 5-Oxoeicosatetraenoic acid; 5-Oxoicosatetraenoic acid",
            "KEGG: C14732"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 271.67,
        "deltagerr": 1.84,
        "formula": "C20H29O3",
        "id": "cpd10430",
        "inchikey": "MEASLHGILYBXFO-XTDASVJISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "5-OxoETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.43",
        "pkb": "1:4:-4.59",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3',4',5'-Tetrachloro-3-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3',4',5'-Tetrachloro-3-biphenylol; 2',3',4',5'-Tetrachloro-3-hydroxybiphenyl",
            "KEGG: C14733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.76,
        "deltagerr": 0.79,
        "formula": "C12H6Cl4O",
        "id": "cpd10431",
        "inchikey": "FNSUIQQZIUKGPW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2',3',4',5'-Tetrachloro-3-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.77",
        "pkb": "1:17:-5.50",
        "smiles": "Oc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',5'-Dichloro-3-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',5'-Dichloro-3-biphenylol; 2',5'-Dichloro-3-hydroxybiphenyl",
            "KEGG: C14734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.25,
        "deltagerr": 0.85,
        "formula": "C12H8Cl2O",
        "id": "cpd10432",
        "inchikey": "MRRLNQOPCMALNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2',5'-Dichloro-3-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.77",
        "pkb": "1:15:-5.50",
        "smiles": "Oc1cccc(-c2cc(Cl)ccc2Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',5'-Dichloro-2-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',5'-Dichloro-2-biphenylol; 2',5'-Dichloro-2-hydroxybiphenyl",
            "KEGG: C14736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.25,
        "deltagerr": 0.85,
        "formula": "C12H8Cl2O",
        "id": "cpd10433",
        "inchikey": "LKDWVOYFEVHMEJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2',5'-Dichloro-2-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.50",
        "pkb": "1:15:-5.60",
        "smiles": "Oc1ccccc1-c1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4',5-Trichloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4',5-Trichloro-4-biphenylol; 4,3',5'-Trichloro-4'-biphenol",
            "KEGG: C14737"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 51.98,
        "deltagerr": 2.34,
        "formula": "C12H6Cl3O",
        "id": "cpd10434",
        "inchikey": "OICMUGIRBDYVOV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "3,4',5-Trichloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.42",
        "pkb": "1:13:-7.50",
        "smiles": "[O-]c1c(Cl)cc(-c2ccc(Cl)cc2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indanestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Indanestrol",
            "KEGG: C14738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.22,
        "deltagerr": 2.83,
        "formula": "C18H20O2",
        "id": "cpd10435",
        "inchikey": "UVOBXMBJOYYZST-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Indanestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.54;1:20:9.94",
        "pkb": "1:17:-5.45;1:20:-5.45",
        "smiles": "CCC1c2ccc(O)cc2C(C)C1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3',4'-Tetrahydroxy-alpha,alpha'-diethylstilbene; alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol",
            "KEGG: C14739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.98,
        "deltagerr": 2.29,
        "formula": "C18H20O4",
        "id": "cpd10436",
        "inchikey": "BMZDNFTWCWJBFC-BUHFOSPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.01;1:20:12.42;1:21:8.41;1:22:11.82",
        "pkb": "1:19:-6.79;1:20:-6.79;1:21:-6.81;1:22:-6.81",
        "smiles": "CC/C(=C(/CC)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,alpha'-Diethyl-3,4,4'-stilbenetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-[1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl]-1,2-benzenediol; 3,4,4'-Trihydroxy-alpha,alpha'-diethylstilbene; alpha,alpha'-Diethyl-3,4,4'-stilbenetriol",
            "KEGG: C14740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.24,
        "deltagerr": 1.92,
        "formula": "C18H20O3",
        "id": "cpd10437",
        "inchikey": "MOVGOKPAVPTKIV-FOCLMDBBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "alpha,alpha'-Diethyl-3,4,4'-stilbenetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.12;1:20:8.51;1:21:9.14",
        "pkb": "1:19:-6.79;1:20:-6.46;1:21:-6.81",
        "smiles": "CC/C(=C(/CC)c1ccc(O)c(O)c1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Cymen-5y-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Isopropyl-3-methylphenol; 4-Isopropyl-m-cresol; o-Cymen-5y-ol",
            "KEGG: C14741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.34,
        "deltagerr": 0.9,
        "formula": "C10H14O",
        "id": "cpd10438",
        "inchikey": "IJALWSVNUBBQRA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "o-Cymen-5y-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.39",
        "pkb": "1:7:-5.44",
        "smiles": "Cc1cc(O)ccc1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosodiphenylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosodiphenylamine",
            "KEGG: C14742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10N2O",
        "id": "cpd10439",
        "inchikey": "UBUCNCOMADRQHX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "N-Nitrosodiphenylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-3.89",
        "smiles": "O=NN(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isophorone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,3-Trimethyl-3-cyclohexene-5-one; Isophorone",
            "KEGG: C14743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.89,
        "deltagerr": 1.63,
        "formula": "C9H14O",
        "id": "cpd10440",
        "inchikey": "HJOVHMDZYOCNQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "Isophorone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.03",
        "pkb": "1:10:-4.53",
        "smiles": "CC1=CC(=O)CC(C)(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dacthal",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorthal-dimethyl; Dacthal; Dimethyl 2,3,5,6-tetrachloroterephthalate",
            "KEGG: C14744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.25,
        "deltagerr": 1.23,
        "formula": "C10H6Cl4O4",
        "id": "cpd10441",
        "inchikey": "NPOJQCVWMSKXDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Dacthal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-6.74;1:16:-7.36",
        "smiles": "COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zindoxifene",
        "abstract_compound": null,
        "aliases": [
            "Name: Zindoxifene",
            "KEGG: C14745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.18,
        "deltagerr": 2.14,
        "formula": "C21H21NO4",
        "id": "cpd10442",
        "inchikey": "KSZGVNZSUJHOJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Zindoxifene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:22:-6.84;1:24:-7.44",
        "smiles": "CCn1c(-c2ccc(OC(C)=O)cc2)c(C)c2cc(OC(C)=O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlordimeform",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlordimeform; Chlorphenamidine; N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine",
            "KEGG: C14746"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 70.61,
        "deltagerr": 3.56,
        "formula": "C10H14ClN2",
        "id": "cpd10443",
        "inchikey": "STUSTWKEFDQFFZ-KPKJPENVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Chlordimeform",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:9.37;1:11:-8.15",
        "smiles": "Cc1cc(Cl)ccc1/[NH+]=C/N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-Bisphenol F",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Bisphenol F; Bis(2-hydroxyphenyl)methane",
            "KEGG: C14747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.59,
        "deltagerr": 1.31,
        "formula": "C13H12O2",
        "id": "cpd10444",
        "inchikey": "MQCPOLNSJCWPGT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "2,2'-Bisphenol F",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.26;1:15:11.90",
        "pkb": "1:14:-5.50;1:15:-5.50",
        "smiles": "Oc1ccccc1Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid; (5Z,8Z,11Z,14Z)-20-hydroxyeicosatetraenoate; (5Z,8Z,11Z,14Z)-20-hydroxyicosatetraenoate; 20-HETE; 20-Hydroxy arachidonic acid; 20-Hydroxyeicosatetraenoic acid; 20-Hydroxyicosatetraenoic acid; 20-hydroxyarachidonate",
            "AlgaGEM: S_20_45_HETE_c",
            "KEGG: C14748",
            "MetaCyc: CPD-21314"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 283.43,
        "deltagerr": 1.77,
        "formula": "C20H31O3",
        "id": "cpd10445",
        "inchikey": "NNDIXBJHNLFJJP-DTLRTWKJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "20-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.82;1:23:16.84",
        "pkb": "1:23:-1.99",
        "smiles": "O=C([O-])CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19(S)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (19S)-Hydroxy arachidonic acid; (19S)-Hydroxyeicosatetraenoic acid; (19S)-Hydroxyicosatetraenoic acid; 19(S)-HETE",
            "KEGG: C14749"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd10446",
        "inchikey": "XFUXZHQUWPFWPR-DZBJBCEBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "19(S)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.82;1:23:17.76",
        "pkb": "1:23:-1.59",
        "smiles": "C[C@H](O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Zearalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Zearalenol; trans-Zearalenol",
            "KEGG: C14750"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.6,
        "deltagerr": 2.9,
        "formula": "C18H24O5",
        "id": "cpd10447",
        "inchikey": "FPQFYIAXQDXNOR-QDKLYSGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "trans-Zearalenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.38;1:8:8.54;1:16:18.55",
        "pkb": "1:7:-4.02;1:8:-5.78;1:16:-1.25;1:22:-7.00",
        "smiles": "C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Zearalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Zearalenol; beta-trans-Zearalenol",
            "KEGG: C14751"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.6,
        "deltagerr": 2.9,
        "formula": "C18H24O5",
        "id": "cpd10448",
        "inchikey": "FPQFYIAXQDXNOR-PMRAARRBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "beta-Zearalenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.38;1:8:8.54;1:16:18.55",
        "pkb": "1:7:-4.02;1:8:-5.78;1:16:-1.25;1:22:-7.00",
        "smiles": "C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zeranol",
        "abstract_compound": null,
        "aliases": [
            "Name: Zeranol; alpha-Zearalanol",
            "KEGG: C14752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.17,
        "deltagerr": 3.21,
        "formula": "C18H26O5",
        "id": "cpd10449",
        "inchikey": "DWTTZBARDOXEAM-GXTWGEPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Zeranol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.53;1:8:8.68;1:16:18.48",
        "pkb": "1:7:-4.00;1:8:-5.77;1:16:-1.27;1:22:-6.99",
        "smiles": "C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taleranol",
        "abstract_compound": null,
        "aliases": [
            "Name: Taleranol; beta-Zearalanol",
            "KEGG: C14753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.17,
        "deltagerr": 3.21,
        "formula": "C18H26O5",
        "id": "cpd10450",
        "inchikey": "DWTTZBARDOXEAM-JSGCOSHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Taleranol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.53;1:8:8.68;1:16:18.48",
        "pkb": "1:7:-4.00;1:8:-5.77;1:16:-1.27;1:22:-6.99",
        "smiles": "C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zearalanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Zearalanone; Zearalanone",
            "KEGG: C14754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.63,
        "deltagerr": 3.26,
        "formula": "C18H24O5",
        "id": "cpd10451",
        "inchikey": "APJDQUGPCJRQRJ-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Zearalanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.53;1:8:8.68",
        "pkb": "1:7:-4.00;1:8:-5.77;1:16:-7.50;1:22:-6.83",
        "smiles": "C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-4-biphenylol; 2-Chloro-4-hydroxybiphenyl",
            "KEGG: C14755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.48,
        "deltagerr": 0.97,
        "formula": "C12H9ClO",
        "id": "cpd10452",
        "inchikey": "MXORDJXBRHNWBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "2-Chloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.83",
        "pkb": "1:13:-6.29",
        "smiles": "Oc1ccc(-c2ccccc2)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,6,6'-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,6,6'-Pentachloro-4-biphenylol",
            "KEGG: C14756"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.47,
        "deltagerr": 2.37,
        "formula": "C12H4Cl5O",
        "id": "cpd10453",
        "inchikey": "WSDQWYJHILVUQZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2,2',3,6,6'-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.54",
        "pkb": "1:13:-7.41",
        "smiles": "[O-]c1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moxestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Methoxy-17alpha-ethinylestradiol; 17alpha-Ethinyl-11beta-methoxy-1,3,5(10)-estratrien-3,17-diol; Moxestrol",
            "KEGG: C14757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.9,
        "deltagerr": 6.8,
        "formula": "C21H26O3",
        "id": "cpd10454",
        "inchikey": "MTMZZIPTQITGCY-OLGWUGKESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Moxestrol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.90;1:20:10.21",
        "pkb": "1:19:-3.72;1:20:-5.46;1:21:-4.13",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ICI 164384",
        "abstract_compound": null,
        "aliases": [
            "Name: ICI 164384; N-n-Butyl-N-methyl-11-[3,17beta-dihydroxyestra-1,3,5(10)-trien- 7alpha-yl]undecanamide; N-n-Butyl-N-methyl-11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl]undecanamide",
            "KEGG: C14758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.42,
        "deltagerr": 4.59,
        "formula": "C34H55NO3",
        "id": "cpd10455",
        "inchikey": "BVVFOLSZMQVDKV-KXQIQQEYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "ICI 164384",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.38;1:20:10.32",
        "pkb": "1:19:-1.16;1:20:-5.45;1:33:-0.56",
        "smiles": "CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Oxydianiline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diaminodiphenyl ether; 4,4'-Oxybisbenzenamine; 4,4'-Oxydianiline; 4-Aminophenyl ether",
            "KEGG: C14759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.02,
        "deltagerr": 1.65,
        "formula": "C12H12N2O",
        "id": "cpd10456",
        "inchikey": "HLBLWEWZXPIGSM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "4,4'-Oxydianiline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.19;1:8:4.64;1:15:3.76",
        "smiles": "Nc1ccc(Oc2ccc(N)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amaranth",
        "abstract_compound": null,
        "aliases": [
            "Name: Amaranth; Food red No.2",
            "KEGG: C14760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -289.65,
        "deltagerr": 8.01,
        "formula": "C20H11N2Na3O10S3",
        "id": "cpd10457",
        "inchikey": "WLDHEUZGFKACJH-ZRUFZDNISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "Amaranth",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:-3.35;1:27:10.58;1:31:-2.16;1:35:-2.76;2:1:3.09;3:1:3.09;4:1:3.09",
        "pkb": "1:11:-5.86;1:12:-1.14;1:27:-6.93",
        "smiles": "O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans,trans-1,4-Diphenyl-1,3-butadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,trans-1,4-Diphenyl-1,3-butadiene",
            "KEGG: C14761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.64,
        "deltagerr": 1.49,
        "formula": "C16H14",
        "id": "cpd10458",
        "inchikey": "JFLKFZNIIQFQBS-FNCQTZNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "trans,trans-1,4-Diphenyl-1,3-butadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C(/C=C/c1ccccc1)=C\\c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13(S)-HODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (13S)-Hydroxyoctadecadienoic acid; (9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid; (9Z,11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid; 13(S)-HODE",
            "AlgaGEM: S_13_40_S_41__45_HODE_c",
            "BiGG: 13Shocdcy1829Z11Ea",
            "JP_Creinhardtii_MSB: M_13Shocdcy1829Z11Ea_c",
            "KEGG: C14762"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.97,
        "deltagerr": 1.45,
        "formula": "C18H31O3",
        "id": "cpd10459",
        "inchikey": "HNICUWMFWZBIFP-IRQZEAMPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "13(S)-HODE",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.99;1:21:17.80",
        "pkb": "1:21:-1.58",
        "smiles": "CCCCC[C@H](O)/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-Stilbenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-Stilbenol; trans-4-Hydroxystilbene",
            "KEGG: C14763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.06,
        "deltagerr": 1.24,
        "formula": "C14H12O",
        "id": "cpd10460",
        "inchikey": "QVLMUEOXQBUPAH-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "(E)-4-Stilbenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.00",
        "pkb": "1:15:-6.45",
        "smiles": "Oc1ccc(/C=C/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Thiophenesulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Thiophenesulfonamide",
            "KEGG: C14764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NO2S2",
        "id": "cpd10461",
        "inchikey": "KTFDYVNEGTXQCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "2-Thiophenesulfonamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.85",
        "pkb": "",
        "smiles": "NS(=O)(=O)c1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-KODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E)-13-Oxooctadeca-9,11-dienoic acid; 13-KODE; 13-OxoODE",
            "AlgaGEM: S_13_45_OxoODE_c",
            "BiGG: 13oocdcy1829Z11Ea",
            "JP_Creinhardtii_MSB: M_13oocdcy1829Z11Ea_c",
            "KEGG: C14765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 231.33,
        "deltagerr": 1.42,
        "formula": "C18H29O3",
        "id": "cpd10462",
        "inchikey": "JHXAZBBVQSRKJR-BSZOFBHHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "13-KODE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "1:21:-4.58",
        "smiles": "CCCCCC(=O)/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-KODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z)-9-Oxooctadeca-10,12-dienoic acid; 9-KODE; 9-OxoODE",
            "KEGG: C14766"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 231.33,
        "deltagerr": 1.42,
        "formula": "C18H29O3",
        "id": "cpd10463",
        "inchikey": "LUZSWWYKKLTDHU-ZJHFMPGASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "9-KODE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.61",
        "pkb": "1:21:-4.58",
        "smiles": "CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(S)-HODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid; (9S)-Hydroxyoctadecadienoic acid; 9(S)-HODE",
            "KEGG: C14767"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.97,
        "deltagerr": 1.45,
        "formula": "C18H31O3",
        "id": "cpd10464",
        "inchikey": "NPDSHTNEKLQQIJ-UINYOVNOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "9(S)-HODE",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.68;1:21:17.80",
        "pkb": "1:21:-1.58",
        "smiles": "CCCCC/C=C\\C=C\\[C@@H](O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-EET",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z)-5,6-Epoxyeicosa-8,11,14-trienoic acid; (8Z,11Z,14Z)-5,6-Epoxyicosa-8,11,14-trienoic acid; 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate; 5,6-EET; 5,6-epoxyarachidonate",
            "KEGG: C14768",
            "MetaCyc: CPD-20540"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 276.18,
        "deltagerr": 1.92,
        "formula": "C20H31O3",
        "id": "cpd10465",
        "inchikey": "VBQNSZQZRAGRIX-QNEBEIHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "5,6-EET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.46",
        "pkb": "1:23:-4.20",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CC1OC1CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,9-EET",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoate; (5Z,11Z,14Z)-8,9-Epoxyeicosa-5,11,14-trienoic acid; (5Z,11Z,14Z)-8,9-Epoxyicosa-5,11,14-trienoic acid; 8,9-EET; 8,9-epoxyarachidonate",
            "KEGG: C14769",
            "MetaCyc: CPD-20539"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 276.18,
        "deltagerr": 1.92,
        "formula": "C20H31O3",
        "id": "cpd10466",
        "inchikey": "DBWQSCSXHFNTMO-TYAUOURKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "8,9-EET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.46",
        "pkb": "1:23:-4.21",
        "smiles": "CCCCC/C=C\\C/C=C\\CC1OC1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,12-EET",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate; (5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acid; 11,12-EET; 11,12-epoxyarachidonate",
            "AlgaGEM: S_11_44_12_45_EET_c",
            "KEGG: C14770",
            "MetaCyc: CPD-20538"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 276.18,
        "deltagerr": 1.92,
        "formula": "C20H31O3",
        "id": "cpd10467",
        "inchikey": "DXOYQVHGIODESM-KROJNAHFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "11,12-EET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.82",
        "pkb": "1:23:-4.21",
        "smiles": "CCCCC/C=C\\CC1OC1C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14,15-EET",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate; (5Z,8Z,11Z)-14,15-Epoxyeicosa-5.8.11-trienoic acid; (5Z,8Z,11Z)-14,15-Epoxyicosa-5.8.11-trienoic acid; 14,15-EET; 14,15-epoxyarachidonate",
            "KEGG: C14771",
            "MetaCyc: CPD-20537"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 276.18,
        "deltagerr": 1.92,
        "formula": "C20H31O3",
        "id": "cpd10468",
        "inchikey": "JBSCUHKPLGKXKH-ILYOTBPNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "14,15-EET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.82",
        "pkb": "1:23:-4.20",
        "smiles": "CCCCCC1OC1C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-DHET",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z)-5,6-Dihydroxyeicosa-8,11,14-trienoic acid; (8Z,11Z,14Z)-5,6-Dihydroxyicosa-8,11,14-trienoic acid; 5,6-DHET",
            "KEGG: C14772"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 245.12,
        "deltagerr": 1.54,
        "formula": "C20H33O4",
        "id": "cpd10469",
        "inchikey": "GFNYAPAJUNPMGH-QNEBEIHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "5,6-DHET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.45;1:23:13.87;1:24:15.31",
        "pkb": "1:23:-3.17;1:24:-3.15",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CC(O)C(O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,9-DHET",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,11Z,14Z)-8,9-Dihydroxyeicosa-5,11,14-trienoic acid; (5Z,11Z,14Z)-8,9-Dihydroxyicosa-5,11,14-trienoic acid; 8,9-DHET",
            "KEGG: C14773"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 245.12,
        "deltagerr": 1.54,
        "formula": "C20H33O4",
        "id": "cpd10470",
        "inchikey": "DCJBINATHQHPKO-TYAUOURKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "8,9-DHET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.36;1:23:13.84;1:24:15.28",
        "pkb": "1:23:-3.17;1:24:-3.17",
        "smiles": "CCCCC/C=C\\C/C=C\\CC(O)C(O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,12-DHET",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoic acid; 11,12-DHET",
            "KEGG: C14774"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 245.12,
        "deltagerr": 1.54,
        "formula": "C20H33O4",
        "id": "cpd10471",
        "inchikey": "LRPPQRCHCPFBPE-KROJNAHFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "11,12-DHET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.82;1:23:13.84;1:24:15.28",
        "pkb": "1:23:-3.17;1:24:-3.17",
        "smiles": "CCCCC/C=C\\CC(O)C(O)C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14,15-DHET",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z)-14,15-Dihydroxyeicosa-5,8,11-trienoic acid; (5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-trienoic acid; 14,15-DHET",
            "KEGG: C14775"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 245.12,
        "deltagerr": 1.54,
        "formula": "C20H33O4",
        "id": "cpd10472",
        "inchikey": "SYAWGTIVOGUZMM-ILYOTBPNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "14,15-DHET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.82;1:23:13.87;1:24:15.31",
        "pkb": "1:23:-3.17;1:24:-3.15",
        "smiles": "CCCCCC(O)C(O)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(S)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid; (5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid; 8(S)-HETE",
            "KEGG: C14776"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.01,
        "deltagerr": 2.15,
        "formula": "C20H31O3",
        "id": "cpd10473",
        "inchikey": "NLUNAYAEIJYXRB-VYOQERLCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "8(S)-HETE",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.68;1:23:17.72",
        "pkb": "1:23:-1.61",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\[C@@H](O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12(S)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid; (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid; 12(S)-HETE",
            "KEGG: C14777"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.48,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd10474",
        "inchikey": "ZNHVWPKMFKADKW-LQWMCKPYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "12(S)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.89;1:21:17.72",
        "pkb": "1:21:-1.61",
        "smiles": "CCCCC/C=C\\C[C@H](O)/C=C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16(R)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid; (5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid; 16(R)-HETE",
            "KEGG: C14778"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd10475",
        "inchikey": "JEKNPVYFNMZRJG-STHMYGMFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "16(R)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.82;1:23:17.77",
        "pkb": "1:23:-1.59",
        "smiles": "CCCC[C@@H](O)/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(S)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid; (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid; 9(S)-HETE",
            "KEGG: C14779"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd10476",
        "inchikey": "KATOYYZUTNAWSA-VBLHFSPLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "9(S)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.49;1:23:17.72",
        "pkb": "1:23:-1.61",
        "smiles": "CCCCC/C=C\\C/C=C\\C[C@H](O)/C=C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11(R)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid; (5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid; 11(R)-HETE",
            "KEGG: C14780"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd10477",
        "inchikey": "GCZRCCHPLVMMJE-WXMXURGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "11(R)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.82;1:14:17.72",
        "pkb": "1:14:-1.61",
        "smiles": "CCCCC/C=C\\C=C\\[C@H](O)C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15H-11,12-EETA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyeicosa-5,8,13-trienoic acid; (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyicosa-5,8,13-trienoic acid; 15-Hydroxy-11,12-epoxyeicosatrienoic acid; 15H-11,12-EETA",
            "KEGG: C14781"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 237.83,
        "deltagerr": 1.85,
        "formula": "C20H31O4",
        "id": "cpd10478",
        "inchikey": "GELFSVXLSDZDHE-YZSNCDGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "15H-11,12-EETA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.89;1:22:4.82",
        "pkb": "1:4:-2.85;1:24:-4.23",
        "smiles": "CCCCC[C@H](O)/C=C/C1OC1C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,12,15-THETA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyeicosa-5,8,12-trienoic acid; (5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyicosa-5,8,12-trienoic acid; 11,12,15-THETA; 11,12,15-Trihydroxyicosatrienoic acid",
            "KEGG: C14782"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 206.77,
        "deltagerr": 1.47,
        "formula": "C20H33O5",
        "id": "cpd10479",
        "inchikey": "PRMWQIVYOYCJQC-YZSNCDGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "11,12,15-THETA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.33;1:22:4.82;1:24:13.61;1:25:14.72",
        "pkb": "1:4:-2.85;1:24:-3.31;1:25:-3.20",
        "smiles": "CCCCC[C@H](O)/C=C/C(O)C(O)C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Naphthalenedione; 1,2-Naphthoquinone; 1,2-naphthoquinone",
            "KEGG: C14783",
            "MetaCyc: CPD-4895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.05,
        "deltagerr": 2.28,
        "formula": "C10H6O2",
        "id": "cpd10480",
        "inchikey": "KETQAJRQOHHATG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "1,2-Naphthoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-8.64",
        "smiles": "O=C1C=Cc2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene",
            "KEGG: C14784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.06,
        "deltagerr": 2.78,
        "formula": "C10H10O3",
        "id": "cpd10481",
        "inchikey": "XDSJRQRRQDAPNL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.32;1:13:12.83",
        "pkb": "1:11:-4.26;1:12:-3.53;1:13:-3.67",
        "smiles": "OC1c2ccccc2C2OC2C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthalene-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydroxynaphthalene; 1,4-Naphthohydroquinone; Naphthalene-1,4-diol",
            "KEGG: C14785",
            "TS_Athaliana: met351_c; met351_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.62,
        "deltagerr": 1.84,
        "formula": "C10H8O2",
        "id": "cpd10482",
        "inchikey": "PCILLCXFKWDRMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Naphthalene-1,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.30;1:12:11.15",
        "pkb": "1:11:-6.00;1:12:-6.00",
        "smiles": "Oc1ccc(O)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2S)-Naphthalene epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-Naphthalene 1,2-oxide; (1R,2S)-Naphthalene epoxide",
            "AlgaGEM: S__40_1R_44_2S_41__45_Naphthalene_32_1_44_2_45_oxide_c",
            "AraGEM: S__40_1R_44_2S_41__45_Naphthalene_32_1_44_2_45_oxide_c",
            "KEGG: C14786",
            "Maize_C4GEM: S__40_1R_44_2S_41__45_Naphthalene_32_1_44_2_45_oxide_c",
            "iRS1563: M_C14786_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.36,
        "deltagerr": 2.83,
        "formula": "C10H8O",
        "id": "cpd10483",
        "inchikey": "XQIJIALOJPIKGX-VHSXEESVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "(1R,2S)-Naphthalene epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.27",
        "smiles": "C1=C[C@@H]2O[C@@H]2c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2R)-Naphthalene epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2R)-Naphthalene 1,2-oxide; (1S,2R)-Naphthalene epoxide",
            "AlgaGEM: S__40_1S_44_2R_41__45_Naphthalene_32_1_44_2_45_oxide_c",
            "AraGEM: S__40_1S_44_2R_41__45_Naphthalene_32_1_44_2_45_oxide_c",
            "KEGG: C14787",
            "Maize_C4GEM: S__40_1S_44_2R_41__45_Naphthalene_32_1_44_2_45_oxide_c",
            "TS_Athaliana: met352_c; met352_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.36,
        "deltagerr": 2.83,
        "formula": "C10H8O",
        "id": "cpd10484",
        "inchikey": "XQIJIALOJPIKGX-ZJUUUORDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "(1S,2R)-Naphthalene epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.27",
        "smiles": "C1=C[C@H]2O[C@H]2c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitrosonaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitrosonaphthalene",
            "KEGG: C14788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H7NO",
        "id": "cpd10485",
        "inchikey": "HXOPMUIUKYURIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "1-Nitrosonaphthalene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:1.04",
        "smiles": "O=Nc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthylhydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthylhydroxylamine; N-Hydroxy-1-aminonaphthalene",
            "KEGG: C14789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.41,
        "deltagerr": 2.19,
        "formula": "C10H9NO",
        "id": "cpd10486",
        "inchikey": "CWFINLADSFPMHF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "1-Naphthylhydroxylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.07;1:12:15.26",
        "pkb": "1:11:4.79;1:12:-2.69",
        "smiles": "ONc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthylamine",
            "KEGG: C14790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.43,
        "deltagerr": 1.53,
        "formula": "C10H9N",
        "id": "cpd10487",
        "inchikey": "RUFPHBVGCFYCNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "1-Naphthylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.13",
        "smiles": "Nc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene",
            "AlgaGEM: S__40_1R_41__45_Hydroxy_45__40_2R_41__45_glutathionyl_45_1_44_2_45_dihydronaphthalene_c",
            "AraGEM: S__40_1R_41__45_Hydroxy_45__40_2R_41__45_glutathionyl_45_1_44_2_45_dihydronaphthalene_c",
            "KEGG: C14791",
            "Maize_C4GEM: S__40_1R_41__45_Hydroxy_45__40_2R_41__45_glutathionyl_45_1_44_2_45_dihydronaphthalene_c",
            "iRS1563: M_C14791_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 27.67,
        "deltagerr": 2.58,
        "formula": "C20H24N3O7S",
        "id": "cpd10488",
        "inchikey": "HBBDHJOSZGOTBV-OIPACUDHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.73;1:15:12.35;1:17:14.62;1:25:3.60;1:30:1.80",
        "pkb": "1:11:-3.33;1:22:-1.83;1:29:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene",
            "AlgaGEM: S__40_1S_41__45_Hydroxy_45__40_2S_41__45_glutathionyl_45_1_44_2_45_dihydronaphthalene_c",
            "AraGEM: S__40_1S_41__45_Hydroxy_45__40_2S_41__45_glutathionyl_45_1_44_2_45_dihydronaphthalene_c",
            "KEGG: C14792",
            "Maize_C4GEM: S__40_1S_41__45_Hydroxy_45__40_2S_41__45_glutathionyl_45_1_44_2_45_dihydronaphthalene_c",
            "iRS1563: M_C14792_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 27.67,
        "deltagerr": 2.58,
        "formula": "C20H24N3O7S",
        "id": "cpd10489",
        "inchikey": "HBBDHJOSZGOTBV-XSWJXKHESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.73;1:15:12.35;1:17:14.62;1:25:3.60;1:30:1.80",
        "pkb": "1:11:-3.33;1:22:-1.83;1:29:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene",
            "AlgaGEM: S__40_1R_41__45_Glutathionyl_45__40_2R_41__45_hydroxy_45_1_44_2_45_dihydronaphthalene_c",
            "AraGEM: S__40_1R_41__45_Glutathionyl_45__40_2R_41__45_hydroxy_45_1_44_2_45_dihydronaphthalene_c",
            "KEGG: C14793",
            "Maize_C4GEM: S__40_1R_41__45_Glutathionyl_45__40_2R_41__45_hydroxy_45_1_44_2_45_dihydronaphthalene_c",
            "iRS1563: M_C14793_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 27.67,
        "deltagerr": 2.58,
        "formula": "C20H24N3O7S",
        "id": "cpd10490",
        "inchikey": "UWBZAZWPTVBBEL-OIPACUDHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.99;1:15:12.37;1:17:14.72;1:25:3.52;1:30:1.80",
        "pkb": "1:11:-3.19;1:22:-1.83;1:29:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1c2ccccc2C=C[C@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dinor-8-iso PGF2alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dinor-8-iso PGF2alpha; 2,3-Dinor-8-iso prostaglandin F2alpha",
            "KEGG: C14794"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 143.05,
        "deltagerr": 1.96,
        "formula": "C18H29O5",
        "id": "cpd10491",
        "inchikey": "IDKLJIUIJUVJNR-JSEKUSAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "2,3-Dinor-8-iso PGF2alpha",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:17.68;1:17:4.41;1:21:15.22;1:22:14.51",
        "pkb": "1:10:-1.63;1:21:-2.87;1:22:-2.89",
        "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\\CC(=O)[O-])[C@@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dinor-8-iso PGF1alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dinor-8-iso PGF1alpha; 2,3-Dinor-8-iso prostaglandin F1alpha",
            "KEGG: C14795"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 144.03,
        "deltagerr": 1.92,
        "formula": "C18H31O5",
        "id": "cpd10492",
        "inchikey": "XHHYJZGDOMKLEE-RLDLTEIJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "2,3-Dinor-8-iso PGF1alpha",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:17.68;1:16:15.23;1:17:14.52;1:22:4.51",
        "pkb": "1:10:-1.63;1:16:-2.87;1:17:-2.89",
        "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCC(=O)[O-])[C@@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene",
            "KEGG: C14796"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.62,
        "deltagerr": 2.47,
        "formula": "C15H16NO4S",
        "id": "cpd10493",
        "inchikey": "UPBOCTGEVBXZNT-BFHYXJOUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.48;1:20:3.75;1:21:14.08",
        "pkb": "1:19:-2.00;1:21:-3.33",
        "smiles": "CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene",
            "KEGG: C14797"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.61,
        "deltagerr": 2.47,
        "formula": "C15H16NO4S",
        "id": "cpd10494",
        "inchikey": "ZTYURBPPZDJPKW-BFHYXJOUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.28;1:15:13.62;1:21:3.82",
        "pkb": "1:12:-3.19;1:20:-2.00",
        "smiles": "CC(=O)N[C@@H](CS[C@@H]1c2ccccc2C=C[C@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene",
            "KEGG: C14798"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.62,
        "deltagerr": 2.47,
        "formula": "C15H16NO4S",
        "id": "cpd10495",
        "inchikey": "UPBOCTGEVBXZNT-IHRRRGAJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.08;1:15:13.48;1:21:3.75",
        "pkb": "1:11:-3.33;1:20:-2.00",
        "smiles": "CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid; (1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid",
            "KEGG: C14799"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.95,
        "deltagerr": 2.45,
        "formula": "C13H11O4S",
        "id": "cpd10496",
        "inchikey": "QXVZFNDFYUXZBW-ZYHUDNBSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.10;1:16:17.38;1:18:3.17",
        "pkb": "1:12:-3.19;1:15:-9.89",
        "smiles": "O=C([O-])C(=O)CS[C@@H]1c2ccccc2C=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitronaphthalene-5,6-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitronaphthalene-5,6-oxide",
            "AlgaGEM: S_1_45_Nitronaphthalene_45_5_44_6_45_oxide_c",
            "AraGEM: S_1_45_Nitronaphthalene_45_5_44_6_45_oxide_c",
            "KEGG: C14800",
            "Maize_C4GEM: S_1_45_Nitronaphthalene_45_5_44_6_45_oxide_c",
            "iRS1563: M_C14800_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H7NO3",
        "id": "cpd10497",
        "inchikey": "GSAMVXYBVGOJMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "1-Nitronaphthalene-5,6-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-4.27",
        "smiles": "O=[N+]([O-])c1cccc2c1C=CC1OC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydro-5-nitro-1,2-naphthalenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydro-5-nitro-1,2-naphthalenediol; 1-Nitro-5,6-dihydroxy-dihydronaphthalene",
            "KEGG: C14801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9NO4",
        "id": "cpd10498",
        "inchikey": "VNMNNCGXMBPWIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "1,2-Dihydro-5-nitro-1,2-naphthalenediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.62;1:15:13.00",
        "pkb": "1:14:-3.39;1:15:-3.63",
        "smiles": "O=[N+]([O-])c1cccc2c1C=CC(O)C2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitronaphthalene-7,8-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitronaphthalene-7,8-oxide",
            "AlgaGEM: S_1_45_Nitronaphthalene_45_7_44_8_45_oxide_c",
            "AraGEM: S_1_45_Nitronaphthalene_45_7_44_8_45_oxide_c",
            "KEGG: C14802",
            "Maize_C4GEM: S_1_45_Nitronaphthalene_45_7_44_8_45_oxide_c",
            "iRS1563: M_C14802_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H7NO3",
        "id": "cpd10499",
        "inchikey": "JBECFHRNFSQXPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "1-Nitronaphthalene-7,8-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-4.27",
        "smiles": "O=[N+]([O-])c1cccc2c1C1OC1C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene",
            "AlgaGEM: S_1_45_Nitro_45_7_45_hydroxy_45_8_45_glutathionyl_45_7_44_8_45_dihydronaphthalene_c",
            "AraGEM: S_1_45_Nitro_45_7_45_hydroxy_45_8_45_glutathionyl_45_7_44_8_45_dihydronaphthalene_c",
            "KEGG: C14803",
            "Maize_C4GEM: S_1_45_Nitro_45_7_45_hydroxy_45_8_45_glutathionyl_45_7_44_8_45_dihydronaphthalene_c",
            "iRS1563: M_C14803_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N4O9S",
        "id": "cpd10500",
        "inchikey": "RQCSOWVLCHNLLC-WXFCVCCESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.77;1:15:11.94;1:17:14.39;1:25:3.31;1:30:1.79",
        "pkb": "1:12:-3.24;1:22:-1.83;1:29:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1c2c(cccc2[N+](=O)[O-])C=CC1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene",
            "AlgaGEM: S_1_45_Nitro_45_7_45_glutathionyl_45_8_45_hydroxy_45_7_44_8_45_dihydronaphthalene_c",
            "AraGEM: S_1_45_Nitro_45_7_45_glutathionyl_45_8_45_hydroxy_45_7_44_8_45_dihydronaphthalene_c",
            "KEGG: C14804",
            "Maize_C4GEM: S_1_45_Nitro_45_7_45_glutathionyl_45_8_45_hydroxy_45_7_44_8_45_dihydronaphthalene_c",
            "iRS1563: M_C14804_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N4O9S",
        "id": "cpd10501",
        "inchikey": "FCTXJUPCCZHZHU-WXFCVCCESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.24;1:18:11.92;1:20:14.19;1:28:3.51;1:33:1.80",
        "pkb": "1:11:-3.55;1:25:-1.83;1:32:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc([N+](=O)[O-])c2C1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene",
            "AlgaGEM: S_1_45_Nitro_45_5_45_hydroxy_45_6_45_glutathionyl_45_5_44_6_45_dihydronaphthalene_c",
            "AraGEM: S_1_45_Nitro_45_5_45_hydroxy_45_6_45_glutathionyl_45_5_44_6_45_dihydronaphthalene_c",
            "KEGG: C14805",
            "Maize_C4GEM: S_1_45_Nitro_45_5_45_hydroxy_45_6_45_glutathionyl_45_5_44_6_45_dihydronaphthalene_c",
            "iRS1563: M_C14805_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N4O9S",
        "id": "cpd10502",
        "inchikey": "SFJZEQDXMXSLGC-RJXQQRCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.46;1:18:11.94;1:20:14.27;1:28:3.57;1:33:1.80",
        "pkb": "1:14:-3.44;1:25:-1.83;1:32:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cccc2[N+](=O)[O-])C1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene",
            "AlgaGEM: S_1_45_Nitro_45_5_45_glutathionyl_45_6_45_hydroxy_45_5_44_6_45_dihydronaphthalene_c",
            "AraGEM: S_1_45_Nitro_45_5_45_glutathionyl_45_6_45_hydroxy_45_5_44_6_45_dihydronaphthalene_c",
            "KEGG: C14806",
            "Maize_C4GEM: S_1_45_Nitro_45_5_45_glutathionyl_45_6_45_hydroxy_45_5_44_6_45_dihydronaphthalene_c",
            "iRS1563: M_C14806_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N4O9S",
        "id": "cpd10503",
        "inchikey": "ASZHPHJDCUIIBF-RJXQQRCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.82;1:18:11.96;1:20:14.43;1:28:3.37;1:33:1.80",
        "pkb": "1:15:-3.21;1:25:-1.83;1:32:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1c2cccc([N+](=O)[O-])c2C=CC1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-KETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid; (5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid; 12-KETE; 12-OxoETE; 12-oxo-ETE = (5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoate",
            "KEGG: C14807",
            "MetaCyc: CPD-15851"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 271.67,
        "deltagerr": 1.84,
        "formula": "C20H29O3",
        "id": "cpd10504",
        "inchikey": "GURBRQGDZZKITB-VXBMJZGYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "12-KETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.27;1:14:4.89",
        "pkb": "1:23:-4.68",
        "smiles": "CCCCC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hepoxilin B3",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid; Hepoxilin B3",
            "KEGG: C14810"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.31,
        "deltagerr": 2.5,
        "formula": "C20H31O4",
        "id": "cpd10507",
        "inchikey": "DWNBPRRXEVJMPO-YZTVQBIISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Hepoxilin B3",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.82;1:23:13.75",
        "pkb": "1:23:-3.35;1:24:-4.23",
        "smiles": "CCCCC/C=C\\C[C@@H]1O[C@@H]1C(O)/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trioxilin B3",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid; Trioxilin B3",
            "KEGG: C14811"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 206.77,
        "deltagerr": 1.47,
        "formula": "C20H33O5",
        "id": "cpd10508",
        "inchikey": "GOHNIXDAQODZKP-OZPSOFALSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Trioxilin B3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.82;1:23:14.39;1:24:13.03;1:25:15.34",
        "pkb": "1:23:-3.34;1:24:-3.60;1:25:-3.21",
        "smiles": "CCCCC/C=C\\C[C@@H](O)[C@H](O)C(O)/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12(R)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (12R)-HPETE; (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate; (5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid; (5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid; 12(R)-HPETE",
            "BiGG: 12RHPET",
            "KEGG: C14812",
            "MetaCyc: CPD-15852"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd10509",
        "inchikey": "ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "12(R)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.89;1:22:11.71",
        "pkb": "1:21:-5.10;1:22:-4.24",
        "smiles": "CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11H-14,15-EETA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyeicosa-5,8,12-trienoic acid; (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyicosa-5,8,12-trienoic acid; 11-Hydroxy-14,15-EETA; 11-Hydroxy-14,15-epoxyeicosatrienoic acid; 11H-14,15-EETA",
            "KEGG: C14813"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 237.83,
        "deltagerr": 1.85,
        "formula": "C20H31O4",
        "id": "cpd10510",
        "inchikey": "WLMZMBKVRPUYIG-LTCHCNGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "11H-14,15-EETA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.82;1:24:14.83",
        "pkb": "1:23:-4.23;1:24:-2.87",
        "smiles": "CCCCCC1OC1/C=C/C(O)C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,14,15-THETA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoic acid; (5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoic acid; 11,14,15-THETA; 11,14,15-Trihydroxyicosatrienoic acid",
            "KEGG: C14814"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 206.77,
        "deltagerr": 1.47,
        "formula": "C20H33O5",
        "id": "cpd10511",
        "inchikey": "YCFPVUKKIWMCJK-LTCHCNGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "11,14,15-THETA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.82;1:23:15.34;1:24:13.63;1:25:14.70",
        "pkb": "1:23:-2.87;1:24:-3.31;1:25:-3.17",
        "smiles": "CCCCCC(O)C(O)/C=C/C(O)C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Epoxytetraene",
        "abstract_compound": null,
        "aliases": [
            "Name: (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13- tetraenoic acid; (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13-tetraenoic acid; (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13- tetraenoic acid; (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13-tetraenoic acid; 5,6-Epoxytetraene",
            "KEGG: C14815"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -36.41,
        "deltagerr": 3.03,
        "formula": "C20H29O4",
        "id": "cpd10512",
        "inchikey": "YNHSGCYEQVDEOY-XTDAIULDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "5,6-Epoxytetraene",
        "notes": [
            "GC"
        ],
        "pka": "1:12:4.49;1:19:17.80",
        "pkb": "1:19:-1.58;1:24:-4.23",
        "smiles": "CCCCC[C@H](O)/C=C/C=C\\C=C\\C=C\\[C@@H]1OC1CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sch 59884",
        "abstract_compound": null,
        "aliases": [
            "Name: Sch 59884",
            "KEGG: C14816"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -240.81,
        "deltagerr": 5.62,
        "formula": "C41H47F2N8O9P",
        "id": "cpd10513",
        "inchikey": "NLHJBJQMMYCBTA-IGIZVOCXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 865.0,
        "name": "Sch 59884",
        "notes": [
            "GC"
        ],
        "pka": "1:59:1.57;1:61:6.81",
        "pkb": "1:7:-3.76;1:10:3.93;1:24:-4.31;1:28:2.20;1:30:-7.52;1:43:-4.86",
        "smiles": "CC[C@@H]([C@H](C)OC(=O)CCCOP(=O)([O-])[O-])n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BMS 379224",
        "abstract_compound": null,
        "aliases": [
            "Name: BMS 379224",
            "KEGG: C14817"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -192.44,
        "deltagerr": 6.32,
        "formula": "C23H18F2N5O5PS",
        "id": "cpd10514",
        "inchikey": "SYTNEMZCCLUTNX-NPMXOYFQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "BMS 379224",
        "notes": [
            "GC"
        ],
        "pka": "1:36:1.26;1:37:6.51",
        "pkb": "1:8:2.37;1:20:-7.56;1:22:1.85;1:31:-4.90",
        "smiles": "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)([O-])[O-])c1ccc(F)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe+2",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(II); Fe++; Fe+2; Fe2+; Ferrous ion; Iron(2+); fe(ii); ferrous ion; ferrous iron",
            "AraCyc: FE+2",
            "BiGG: fe2",
            "BrachyCyc: FE+2",
            "KEGG: C14818",
            "MetaCyc: FE+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -19.62,
        "deltagerr": 0.71,
        "formula": "Fe",
        "id": "cpd10515",
        "inchikey": "CWYNVVGOOAEACU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Fe+2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.46",
        "pkb": "",
        "smiles": "[Fe+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe+3",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(III); Fe+++; Fe+3; Fe3+; Ferric ion; Iron(3+); fe(iii); fe3; ferric ion; ferric iron",
            "AraCyc: FE+3",
            "BiGG: fe3",
            "BrachyCyc: FE+3",
            "KEGG: C14819",
            "MetaCyc: FE+3"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -2.84,
        "deltagerr": 0.71,
        "formula": "Fe",
        "id": "cpd10516",
        "inchikey": "VTLYFUHAOXGGBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.0,
        "name": "Fe+3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.46",
        "pkb": "",
        "smiles": "[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11(R)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid; (5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid; 11(R)-HPETE",
            "KEGG: C14820"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd10517",
        "inchikey": "PCGWZQXAGFGRTQ-WXMXURGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "11(R)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:12:4.82;1:24:11.71",
        "pkb": "1:14:-5.10;1:24:-4.24",
        "smiles": "CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(S)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid; (5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid; 9(S)-HPETE",
            "KEGG: C14821"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd10518",
        "inchikey": "LIYCOTUUWOESJK-VBLHFSPLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "9(S)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.49;1:24:11.71",
        "pkb": "1:23:-5.10;1:24:-4.24",
        "smiles": "CCCCC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12(R)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid; (5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid; 12(R)-HETE",
            "KEGG: C14822"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.48,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd10519",
        "inchikey": "ZNHVWPKMFKADKW-ZYBDYUKJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "12(R)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.89;1:21:17.72",
        "pkb": "1:21:-1.61",
        "smiles": "CCCCC/C=C\\C[C@@H](O)/C=C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(S)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,11Z,14Z)-(8R)-8-hydroperoxyicosa-5,9,11,14-tetraenoate; (5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid; (5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid; (5Z,9E,11Z,14Z)-(8S)-8-hydroperoxyicosa-5,9,11,14-tetraenoate; (8S)-HPETE; 8(S)-HPETE",
            "KEGG: C14823",
            "MetaCyc: 5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN; 5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd10520",
        "inchikey": "QQUFCXFFOZDXLA-VYOQERLCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "8(S)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.39;1:24:11.71",
        "pkb": "1:23:-5.10;1:24:-4.24",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(R)-HETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoate; (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid; (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoate; (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid; 8(R)-HETE",
            "KEGG: C14824"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd10521",
        "inchikey": "NLUNAYAEIJYXRB-GTYUHVKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "8(R)-HETE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.68;1:23:17.72",
        "pkb": "1:23:-1.61",
        "smiles": "CCCCC/C=C\\C/C=C\\C=C\\[C@H](O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(10)-EpOME",
        "abstract_compound": null,
        "aliases": [
            "Name: (9R,10S)-(12Z)-9,10-Epoxyoctadecenoic acid; 9(10)-EpOME",
            "AlgaGEM: S_9_40_10_41__45_EpOME_c",
            "KEGG: C14825"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -54.23,
        "deltagerr": 2.19,
        "formula": "C18H31O3",
        "id": "cpd10522",
        "inchikey": "FBUKMFOXMZRGRB-SQGUUQMOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "9(10)-EpOME",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.62",
        "pkb": "1:21:-4.20",
        "smiles": "CCCCC/C=C\\C[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12(13)-EpOME",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31O3",
        "id": "cpd10523",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "12(13)-EpOME",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "9(S)-HPOD",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid; (9S)-HPOD; (9S)-HPODE; (9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoate; (9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate; 9(S)-HPOD; 9(S)-HPODE; 9(S)-hydroperoxy-10(E),12(Z)-octadecadienoate; 9(S)-hydroperoxy-10(E),12(Z)-octadecadienoic acid; 9-HPOD",
            "AraCyc: CPD-8677",
            "CornCyc: CPD-8677",
            "KEGG: C14827",
            "MetaCyc: CPD-8677",
            "PlantCyc: CPD-8677"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.17,
        "deltagerr": 1.51,
        "formula": "C18H31O4",
        "id": "cpd10524",
        "inchikey": "JGUNZIWGNMQSBM-UINYOVNOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "9(S)-HPOD",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.68;1:22:11.71",
        "pkb": "1:14:-5.09;1:22:-4.24",
        "smiles": "CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-DHOA",
        "abstract_compound": null,
        "aliases": [
            "Name: (12Z)-9,10-Dihydroxyoctadec-12-enoic acid; 9,10-DHOA; 9,10-DHOME",
            "KEGG: C14828"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 204.78,
        "deltagerr": 1.24,
        "formula": "C18H33O4",
        "id": "cpd10525",
        "inchikey": "XEBKSQSGNGRGDW-YFHOEESVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "9,10-DHOA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.62;1:21:15.31;1:22:13.87",
        "pkb": "1:21:-3.15;1:22:-3.17",
        "smiles": "CCCCC/C=C\\CC(O)C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-DHOA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-12,13-Dihydroxyoctadec-9-enoic acid; (9Z)-12,13-dihydroxyoctadeca-9-enoate; (9Z)-12,13-dihydroxyoctadeca-9-enoic acid; (9Z)-12,13-dihydroxyoctadecaenoate; 12,13-DHOA; 12,13-DHOME; 12,13-dihydroxyoctadeca-9-enoate; 12,13-dihydroxyoctadeca-9-enoic acid",
            "AraCyc: CPD-13086",
            "KEGG: C14829",
            "MetaCyc: CPD-13086",
            "PlantCyc: CPD-13086"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 204.78,
        "deltagerr": 1.24,
        "formula": "C18H33O4",
        "id": "cpd10526",
        "inchikey": "CQSLTKIXAJTQGA-FLIBITNWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "12,13-DHOA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99;1:21:13.87;1:22:15.31",
        "pkb": "1:21:-3.17;1:22:-3.15",
        "smiles": "CCCCCC(O)C(O)C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-4-keto-6-L-deoxygalactose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-4-dehydro-6-L-deoxygalactose; GDP-4-dehydro-6-deoxy-beta-L-galactose; GDP-4-keto-6-L-deoxygalactose",
            "BiGG: gdpofuc",
            "EcoCyc: GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE",
            "KEGG: C14830",
            "MetaCyc: GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE",
            "iRS1563: M_C14830_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -630.29,
        "deltagerr": 3.58,
        "formula": "C16H21N5O15P2",
        "id": "cpd10527",
        "inchikey": "PNHLMHWWFOPQLK-ZQXLIXSRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "GDP-4-keto-6-L-deoxygalactose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.32;1:15:10.15;1:19:14.07;1:23:3.18;1:27:1.74;1:33:12.52;1:36:11.83",
        "pkb": "1:6:-0.36;1:14:-3.85;1:19:-3.67;1:33:-4.01;1:36:-4.02",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(R)-HPODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (8R)-HPODE; (8R,9Z,12Z)-8-Hydroperoxyoctadeca-9,12-dienoate; (8R,9Z,12Z)-8-hydroperoxy-9,12-octadecadienoate; (8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate; (9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid; 8(R)-HPODE",
            "KEGG: C14831",
            "MetaCyc: CPD-13762"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 1.45,
        "formula": "C18H31O4",
        "id": "cpd10528",
        "inchikey": "RGJSGXNKRWWCOQ-QMEIEYGNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "8(R)-HPODE",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.45;1:22:11.71",
        "pkb": "1:21:-5.09;1:22:-4.24",
        "smiles": "CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-Epoxy-9-hydroxy-10-octadecenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E)-(9S,12R,13S)-12,13-Epoxy-9-hydroxyoctadec-10-enoic acid; 12(R),13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid; 12,13-Epoxy-9-hydroxy-10-octadecenoate",
            "KEGG: C14832"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 197.49,
        "deltagerr": 1.54,
        "formula": "C18H31O4",
        "id": "cpd10529",
        "inchikey": "WCCLYKMJXGYGEN-SYMVGPSASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "12,13-Epoxy-9-hydroxy-10-octadecenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.68;1:21:14.89",
        "pkb": "1:21:-2.85;1:22:-4.23",
        "smiles": "CCCCC[C@@H]1O[C@@H]1/C=C/[C@@H](O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,12,13-TriHOME",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acid; 9(S),12(S),13(S)-Trihydroxy-10(E)-octadecenoic acid; 9,12,13-TriHOME",
            "KEGG: C14833"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 166.43,
        "deltagerr": 1.15,
        "formula": "C18H33O5",
        "id": "cpd10530",
        "inchikey": "MDIUMSLCYIJBQC-MVFSOIOZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "9,12,13-TriHOME",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.68;1:21:15.36;1:22:14.73;1:23:13.64",
        "pkb": "1:21:-2.85;1:22:-3.17;1:23:-3.31",
        "smiles": "CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11E)-9,10-Epoxyoctadecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-9,10-Epoxyoctadecenoic acid; 9,10-Epoxy-13-hydroxy-11-octadecenoate",
            "KEGG: C14834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 197.49,
        "deltagerr": 1.54,
        "formula": "C18H31O4",
        "id": "cpd10531",
        "inchikey": "BWLQUNFALXKBSJ-BUHFOSPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "(11E)-9,10-Epoxyoctadecenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.62;1:22:14.89",
        "pkb": "1:21:-4.23;1:22:-2.85",
        "smiles": "CCCCCC(O)/C=C/C1OC1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10,13-TriHOME",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-9,10,13-Trihydroxyoctadec-11-enoic acid; 9,10,13-TriHOME; 9,10,13-Trihydroxyoctadec-11-enoic acid",
            "KEGG: C14835"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 166.43,
        "deltagerr": 1.15,
        "formula": "C18H33O5",
        "id": "cpd10532",
        "inchikey": "NTVFQBIHLSPEGQ-BUHFOSPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "9,10,13-TriHOME",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.62;1:21:15.36;1:22:14.73;1:23:13.64",
        "pkb": "1:21:-2.85;1:22:-3.17;1:23:-3.31",
        "smiles": "CCCCCC(O)/C=C/C(O)C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-12,13-Diepoxyoctadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-12,13-Diepoxyoctadecanoate; 9,10-12,13-Diepoxyoctadecanoic acid; 9,10-12,13-diepoxyoctadecanoate; 9,10-12,13-diepoxyoctadecanoic acid",
            "AraCyc: CPD-13088",
            "KEGG: C14836",
            "MetaCyc: CPD-13088",
            "PlantCyc: CPD-13088"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 191.19,
        "deltagerr": 2.1,
        "formula": "C18H31O4",
        "id": "cpd10533",
        "inchikey": "LAIUZQCFIABNDP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "9,10-12,13-Diepoxyoctadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.62",
        "pkb": "1:21:-3.90;1:22:-4.51",
        "smiles": "CCCCCC1OC1CC1OC1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Dihydroxy-12,13-epoxyoctadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Dihydroxy-12,13-epoxyoctadecanoate; 9,10-Dihydroxy-12,13-epoxyoctadecanoic acid",
            "KEGG: C14837"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 160.13,
        "deltagerr": 1.46,
        "formula": "C18H33O5",
        "id": "cpd10534",
        "inchikey": "ZOMBDDWLMOSVKT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "9,10-Dihydroxy-12,13-epoxyoctadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.62;1:22:15.30;1:23:13.86",
        "pkb": "1:21:-4.20;1:22:-3.15;1:23:-3.18",
        "smiles": "CCCCCC1OC1CC(O)C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Y 23684",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Chlorophenyl)-5,6-dihydro-[1]benzothepino[5,4-c]pyridazin- 3(2H)-one-7-oxide; 2-(4-Chlorophenyl)-5,6-dihydro-[1]benzothepino[5,4-c]pyridazin-3(2H)-one-7-oxide; Y 23684",
            "KEGG: C14838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H13ClN2O2S",
        "id": "cpd10535",
        "inchikey": "WHMCSFWQVGJBGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Y 23684",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.41;1:18:19.04",
        "pkb": "1:1:-5.37;1:23:-7.70",
        "smiles": "O=c1cc2c(nn1-c1ccc(Cl)cc1)-c1ccccc1S(=O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromobenzene-3,4-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromobenzene-3,4-epoxide; Bromobenzene-3,4-oxide",
            "AlgaGEM: S_Bromobenzene_45_3_44_4_45_oxide_c",
            "AraGEM: S_Bromobenzene_45_3_44_4_45_oxide_c",
            "KEGG: C14839",
            "Maize_C4GEM: S_Bromobenzene_45_3_44_4_45_oxide_c",
            "iRS1563: M_C14839_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5BrO",
        "id": "cpd10536",
        "inchikey": "FVTNDWDQRAAPCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Bromobenzene-3,4-oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-4.26",
        "smiles": "BrC1=CC2OC2C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromobenzene-2,3-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromobenzene-2,3-epoxide; Bromobenzene-2,3-oxide",
            "AlgaGEM: S_Bromobenzene_45_2_44_3_45_oxide_c",
            "AraGEM: S_Bromobenzene_45_2_44_3_45_oxide_c",
            "KEGG: C14840",
            "Maize_C4GEM: S_Bromobenzene_45_2_44_3_45_oxide_c",
            "iRS1563: M_C14840_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5BrO",
        "id": "cpd10537",
        "inchikey": "RLBVUCNBWFGERE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Bromobenzene-2,3-oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-4.27",
        "smiles": "BrC1=CC=CC2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Bromophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Bromophenol; o-Bromophenol",
            "KEGG: C14841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.54,
        "deltagerr": 1.14,
        "formula": "C6H5BrO",
        "id": "cpd10538",
        "inchikey": "VADKRMSMGWJZCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "2-Bromophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.16",
        "pkb": "1:8:-6.68",
        "smiles": "Oc1ccccc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromobenzene-2,3-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Bromo-3,5-cyclohexadiene-1,2-diol; Bromobenzene-2,3-dihydrodiol",
            "KEGG: C14842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7BrO2",
        "id": "cpd10539",
        "inchikey": "KLPGXZKAVBGFGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "Bromobenzene-2,3-dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.71;1:9:14.61",
        "pkb": "1:8:-3.78;1:9:-3.35",
        "smiles": "OC1C=CC=C(Br)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Bromocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromocatechol; 4-bromobenzene-1,2-diol; 4-bromocatechol",
            "KEGG: C14843",
            "MetaCyc: CPD-20608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.65,
        "deltagerr": 1.45,
        "formula": "C6H5BrO2",
        "id": "cpd10540",
        "inchikey": "AQVKHRQMAUJBBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "4-Bromocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.23;1:9:8.77",
        "pkb": "1:8:-6.60;1:9:-6.62",
        "smiles": "Oc1ccc(Br)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromobenzene-3,4-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromo-3,5-cyclohexadiene-1,2-diol; Bromobenzene-3,4-dihydrodiol",
            "KEGG: C14844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7BrO2",
        "id": "cpd10541",
        "inchikey": "MWJZOLXUCNEWFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "Bromobenzene-3,4-dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.87;1:9:13.43",
        "pkb": "1:8:-3.34;1:9:-3.36",
        "smiles": "OC1C=CC(Br)=CC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Bromophenol-2,3-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromophenol-2,3-epoxide",
            "KEGG: C14845"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4BrO2",
        "id": "cpd10542",
        "inchikey": "NIXDKVLCYSTGRG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "4-Bromophenol-2,3-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:6.26",
        "pkb": "1:8:-6.62;1:9:-4.29",
        "smiles": "[O-]C1=CC=C(Br)C2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Bromo-1,2-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Bromo-1,2-benzoquinone; 4-Bromo-3,5-cyclohexadiene-1,2-dione",
            "KEGG: C14846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3BrO2",
        "id": "cpd10543",
        "inchikey": "LTHKZYVCVXHKLZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "4-Bromo-1,2-benzoquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-9.54",
        "smiles": "O=C1C=CC(Br)=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene",
            "AlgaGEM: S_3_44_4_45_Dihydro_45_3_45_hydroxy_45_4_45_S_45_glutathionyl_32_bromobenzene_c",
            "AraGEM: S_3_44_4_45_Dihydro_45_3_45_hydroxy_45_4_45_S_45_glutathionyl_32_bromobenzene_c",
            "KEGG: C14847",
            "Maize_C4GEM: S_3_44_4_45_Dihydro_45_3_45_hydroxy_45_4_45_S_45_glutathionyl_32_bromobenzene_c",
            "iRS1563: M_C14847_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21BrN3O7S",
        "id": "cpd10544",
        "inchikey": "WIPMNDWTVDZAHE-JYBOHDQNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.18;1:5:14.58;1:14:3.63;1:19:1.80;1:28:13.93",
        "pkb": "1:11:-1.83;1:18:9.31;1:28:-3.19",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=CC(Br)=CC1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene",
            "AlgaGEM: S_2_44_3_45_Dihydro_45_2_45_S_45_glutathionyl_45_3_45_hydroxy_32_bromobenzene_c",
            "AraGEM: S_2_44_3_45_Dihydro_45_2_45_S_45_glutathionyl_45_3_45_hydroxy_32_bromobenzene_c",
            "KEGG: C14848",
            "Maize_C4GEM: S_2_44_3_45_Dihydro_45_2_45_S_45_glutathionyl_45_3_45_hydroxy_32_bromobenzene_c",
            "iRS1563: M_C14848_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21BrN3O7S",
        "id": "cpd10545",
        "inchikey": "BYHFLDCNLZPMDY-PXAOEZFJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.18;1:5:14.59;1:13:3.14;1:18:1.79;1:28:13.95",
        "pkb": "1:10:-1.83;1:17:9.31;1:28:-3.18",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(Br)=CC=CC1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-9,10-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-9,10-epoxide; Benzo[a]pyrene-9,10-oxide",
            "AlgaGEM: S_Benzo_91_a_93_pyrene_45_9_44_10_45_oxide_c",
            "KEGG: C14849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10546",
        "inchikey": "GOEJUYABKOTLJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Benzo[a]pyrene-9,10-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.27",
        "smiles": "C1=CC2OC2c2c1cc1ccc3cccc4ccc2c1c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-7,8-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-7,8-epoxide; Benzo[a]pyrene-7,8-oxide",
            "AlgaGEM: S_Benzo_91_a_93_pyrene_45_7_44_8_45_oxide_c",
            "KEGG: C14850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10547",
        "inchikey": "OLLMQFHYRYHKTD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Benzo[a]pyrene-7,8-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.27",
        "smiles": "C1=CC2OC2c2cc3ccc4cccc5ccc(c21)c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-4,5-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-4,5-epoxide; Benzo[a]pyrene-4,5-oxide; benzo[a]pyrene-4,5-oxide",
            "AlgaGEM: S_Benzo_91_a_93_pyrene_45_4_44_5_45_oxide_c",
            "AraGEM: S_Benzo_91_a_93_pyrene_45_4_44_5_45_oxide_c",
            "KEGG: C14851",
            "Maize_C4GEM: S_Benzo_91_a_93_pyrene_45_4_44_5_45_oxide_c",
            "MetaCyc: CPD-20309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd10548",
        "inchikey": "XGZQLNASOQVQTD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Benzo[a]pyrene-4,5-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.27",
        "smiles": "c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-7,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-7,8-dihydrodiol; Benzo[a]pyrene-7,8-diol",
            "AlgaGEM: S_Benzo_91_a_93_pyrene_45_7_44_8_45_diol_c",
            "AraGEM: S_Benzo_91_a_93_pyrene_45_7_44_8_45_diol_c",
            "KEGG: C14852",
            "Maize_C4GEM: S_Benzo_91_a_93_pyrene_45_7_44_8_45_diol_c",
            "iRS1563: M_C14852_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd10549",
        "inchikey": "YDXRLMMGARHIIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Benzo[a]pyrene-7,8-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.69;1:22:13.15",
        "pkb": "1:21:-3.37;1:22:-3.54",
        "smiles": "OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide; Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide",
            "AlgaGEM: S_Benzo_91_a_93_pyrene_45_7_44_8_45_dihydrodiol_45_9_44_10_45_oxide_c",
            "KEGG: C14853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O3",
        "id": "cpd10550",
        "inchikey": "DQEPMTIXHXSFOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:21:12.80;1:22:14.27",
        "pkb": "1:21:-3.68;1:22:-3.56;1:23:-4.26",
        "smiles": "OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Hydroxybenzo[a]pyrene-4,5-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Hydroxybenzo[a]pyrene-4,5-epoxide; 9-Hydroxybenzo[a]pyrene-4,5-oxide",
            "AlgaGEM: S_9_45_Hydroxybenzo_91_a_93_pyrene_45_4_44_5_45_oxide_c",
            "KEGG: C14854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O2",
        "id": "cpd10551",
        "inchikey": "QMJJLPWCBGOGAF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "9-Hydroxybenzo[a]pyrene-4,5-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:22:9.75",
        "pkb": "1:21:-4.27;1:22:-5.50",
        "smiles": "Oc1ccc2cc3c4c(ccc5cccc(c54)C4OC34)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene",
            "AlgaGEM: S_4_44_5_45_Dihydro_45_4_45_hydroxy_45_5_45_S_45_glutathionyl_45_benzo_91_a_93_pyrene_c",
            "AraGEM: S_4_44_5_45_Dihydro_45_4_45_hydroxy_45_5_45_S_45_glutathionyl_45_benzo_91_a_93_pyrene_c",
            "KEGG: C14855",
            "Maize_C4GEM: S_4_44_5_45_Dihydro_45_4_45_hydroxy_45_5_45_S_45_glutathionyl_45_benzo_91_a_93_pyrene_c",
            "iRS1563: M_C14855_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H28N3O7S",
        "id": "cpd10552",
        "inchikey": "PZXCOGFLSNREMF-SUZCJKPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.59;1:5:14.80;1:14:3.56;1:19:1.80;1:41:13.80",
        "pkb": "1:11:-1.83;1:18:9.31;1:41:-3.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1c2cc3ccccc3c3ccc4cccc(c4c23)C1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene",
            "AlgaGEM: S_7_44_8_45_Dihydro_45_7_45_hydroxy_45_8_45_S_45_glutathionyl_45_benzo_91_a_93_pyrene_c",
            "AraGEM: S_7_44_8_45_Dihydro_45_7_45_hydroxy_45_8_45_S_45_glutathionyl_45_benzo_91_a_93_pyrene_c",
            "KEGG: C14856",
            "Maize_C4GEM: S_7_44_8_45_Dihydro_45_7_45_hydroxy_45_8_45_S_45_glutathionyl_45_benzo_91_a_93_pyrene_c",
            "iRS1563: M_C14856_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H28N3O7S",
        "id": "cpd10553",
        "inchikey": "GODDWIDSELPRPA-QMIJOYDGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.44;1:5:14.67;1:13:3.59;1:18:1.80;1:40:13.69",
        "pkb": "1:10:-1.83;1:17:9.31;1:40:-3.36",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dichlorooxirane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloroethylene epoxide; 2,2-Dichlorooxirane",
            "AlgaGEM: S_1_44_1_45_Dichloroethylene_32_epoxide_c",
            "AraGEM: S_1_44_1_45_Dichloroethylene_32_epoxide_c",
            "KEGG: C14857",
            "Maize_C4GEM: S_1_44_1_45_Dichloroethylene_32_epoxide_c",
            "iRS1563: M_C14857_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.8,
        "deltagerr": 1.13,
        "formula": "C2H2Cl2O",
        "id": "cpd10554",
        "inchikey": "DPVAHOUXGQHEOI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "2,2-Dichlorooxirane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-4.41",
        "smiles": "ClC1(Cl)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dichloroacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dichloroacetaldehyde",
            "AlgaGEM: S_2_44_2_45_Dichloroacetaldehyde_c",
            "AraGEM: S_2_44_2_45_Dichloroacetaldehyde_c",
            "KEGG: C14858",
            "Maize_C4GEM: S_2_44_2_45_Dichloroacetaldehyde_c",
            "iRS1563: M_C14858_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.99,
        "deltagerr": 0.65,
        "formula": "C2H2Cl2O",
        "id": "cpd10555",
        "inchikey": "NWQWQKUXRJYXFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "2,2-Dichloroacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.95",
        "pkb": "1:5:-7.66",
        "smiles": "O=CC(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroacetyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroacetyl chloride",
            "AlgaGEM: S_Chloroacetyl_32_chloride_c",
            "AraGEM: S_Chloroacetyl_32_chloride_c",
            "KEGG: C14859",
            "Maize_C4GEM: S_Chloroacetyl_32_chloride_c",
            "iRS1563: M_C14859_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.94,
        "deltagerr": 0.76,
        "formula": "C2H2Cl2O",
        "id": "cpd10556",
        "inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Chloroacetyl chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:2:16.75",
        "pkb": "1:5:-9.43",
        "smiles": "O=C(Cl)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dichloro-1,1-ethanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dichloro-1,1-ethanediol",
            "KEGG: C14860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.92,
        "deltagerr": 0.89,
        "formula": "C2H4Cl2O2",
        "id": "cpd10557",
        "inchikey": "RUUBIFVWPACNLY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "2,2-Dichloro-1,1-ethanediol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.47;1:5:12.44",
        "pkb": "1:4:-4.65;1:5:-4.65",
        "smiles": "OC(O)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2,2-Dichloro-1-hydroxy)ethyl glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2,2-Dichloro-1-hydroxy)ethyl glutathione",
            "AlgaGEM: S_S_45__40_2_44_2_45_Dichloro_45_1_45_hydroxy_41_ethyl_32_glutathione_c",
            "AraGEM: S_S_45__40_2_44_2_45_Dichloro_45_1_45_hydroxy_41_ethyl_32_glutathione_c",
            "KEGG: C14861",
            "Maize_C4GEM: S_S_45__40_2_44_2_45_Dichloro_45_1_45_hydroxy_41_ethyl_32_glutathione_c",
            "iRS1563: M_C14861_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.55,
        "deltagerr": 1.4,
        "formula": "C12H18Cl2N3O7S",
        "id": "cpd10558",
        "inchikey": "RULDRNMMLPUXQI-LBHDVABESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "S-(2,2-Dichloro-1-hydroxy)ethyl glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.75;1:5:14.15;1:14:3.74;1:19:1.79;1:24:12.40",
        "pkb": "1:11:-1.83;1:18:9.31;1:24:-4.01",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(O)C(Cl)Cl)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-S-Glutathionyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-S-Glutathionyl acetate; S-(Carboxymethyl)glutathione; S-(acet-2-yl)-glutathione; glutathione-S-acetate",
            "EcoCyc: CPD0-2370",
            "KEGG: C14862",
            "MetaCyc: CPD0-2370"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -132.45,
        "deltagerr": 1.28,
        "formula": "C12H17N3O8S",
        "id": "cpd10559",
        "inchikey": "WBINJBFJLWYSJZ-BQBZGAKWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "2-S-Glutathionyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.25;1:5:14.45;1:14:3.32;1:19:1.80;1:21:4.10",
        "pkb": "1:11:-1.83;1:18:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(S-Glutathionyl)acetyl glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(S-Glutathionyl)acetyl glutathione",
            "AlgaGEM: S_2_45__40_S_45_Glutathionyl_41_acetyl_32_glutathione_c",
            "AraGEM: S_2_45__40_S_45_Glutathionyl_41_acetyl_32_glutathione_c",
            "KEGG: C14863",
            "Maize_C4GEM: S_2_45__40_S_45_Glutathionyl_41_acetyl_32_glutathione_c",
            "iRS1563: M_C14863_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -157.01,
        "deltagerr": 2.41,
        "formula": "C22H32N6O13S2",
        "id": "cpd10560",
        "inchikey": "QEJUVDVAWJBQIG-CYDGBPFRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "2-(S-Glutathionyl)acetyl glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.17;1:14:3.80;1:19:2.06;1:29:13.56;1:37:3.21;1:42:1.47",
        "pkb": "1:18:9.01;1:41:9.61",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2-Chloroacetyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Chloroacetyl)glutathione",
            "AlgaGEM: S_S_45__40_2_45_Chloroacetyl_41_glutathione_c",
            "AraGEM: S_S_45__40_2_45_Chloroacetyl_41_glutathione_c",
            "KEGG: C14864",
            "Maize_C4GEM: S_S_45__40_2_45_Chloroacetyl_41_glutathione_c",
            "iRS1563: M_C14864_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.7,
        "deltagerr": 1.28,
        "formula": "C12H17ClN3O7S",
        "id": "cpd10561",
        "inchikey": "QJDRMMRBPVHMAD-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "S-(2-Chloroacetyl)glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.24;1:5:12.03;1:14:1.75;1:19:3.62",
        "pkb": "1:11:-1.83;1:18:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(S-Glutathionyl)acetyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(S-Glutathionyl)acetyl chloride",
            "AlgaGEM: S_2_45__40_S_45_Glutathionyl_41_acetyl_32_chloride_c",
            "AraGEM: S_2_45__40_S_45_Glutathionyl_41_acetyl_32_chloride_c",
            "KEGG: C14865",
            "Maize_C4GEM: S_2_45__40_S_45_Glutathionyl_41_acetyl_32_chloride_c",
            "iRS1563: M_C14865_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -245.6,
        "deltagerr": 1.71,
        "formula": "C12H17ClN3O7S",
        "id": "cpd10562",
        "inchikey": "QUWRSBQWJGCKIV-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "2-(S-Glutathionyl)acetyl chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:3:11.99;1:5:14.20;1:14:3.56;1:19:1.80;1:23:16.54",
        "pkb": "1:11:-1.83;1:18:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)Cl)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloral",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloral; Trichloroacetaldehyde",
            "KEGG: C14866",
            "iRS1563: M_C14866_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.62,
        "deltagerr": 0.65,
        "formula": "C2HCl3O",
        "id": "cpd10563",
        "inchikey": "HFFLGKNGCAIQMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Chloral",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-8.05",
        "smiles": "O=CC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichloroacetyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichloroacetyl chloride",
            "KEGG: C14867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.86,
        "deltagerr": 1.0,
        "formula": "C2HCl3O",
        "id": "cpd10564",
        "inchikey": "FBCCMZVIWNDFMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Dichloroacetyl chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.72",
        "pkb": "1:6:-9.78",
        "smiles": "O=C(Cl)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCVG",
        "abstract_compound": null,
        "aliases": [
            "Name: DCVG; S-(1,2-Dichlorovinyl)glutathione",
            "AlgaGEM: S_S_45__40_1_44_2_45_Dichlorovinyl_41_glutathione_c",
            "AraGEM: S_S_45__40_1_44_2_45_Dichlorovinyl_41_glutathione_c",
            "KEGG: C14868",
            "Maize_C4GEM: S_S_45__40_1_44_2_45_Dichlorovinyl_41_glutathione_c",
            "iRS1563: M_C14868_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -198.6,
        "deltagerr": 1.85,
        "formula": "C12H16Cl2N3O6S",
        "id": "cpd10565",
        "inchikey": "IXARYIJEQUJTIZ-KWRIXSAHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "DCVG",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:14.09;1:5:11.88;1:14:1.80;1:19:3.68",
        "pkb": "1:11:-1.83;1:18:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(Cl)=C\\Cl)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urochloralic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,2-Trichloroethyl beta-D-glucopyranosiduronic acid; 2,2,2-trichloroethyl beta-D-Glucopyranosiduronic acid; Trichloroethanol glucuronide; Urochloralic acid",
            "AlgaGEM: S_Trichloroethanol_32_glucuronide_c",
            "KEGG: C14869"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -153.77,
        "deltagerr": 0.74,
        "formula": "C8H10Cl3O7",
        "id": "cpd10566",
        "inchikey": "IQOASJJGUQMXDW-GHQVIJFQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Urochloralic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.81;1:6:13.28;1:8:3.21;1:11:14.76;1:13:12.23",
        "pkb": "1:3:-4.97;1:6:-3.73;1:11:-3.69;1:12:-4.10;1:13:-3.95",
        "smiles": "O=C([O-])[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Bromoacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Bromoacetaldehyde",
            "AlgaGEM: S_2_45_Bromoacetaldehyde_c",
            "AraGEM: S_2_45_Bromoacetaldehyde_c",
            "KEGG: C14870",
            "Maize_C4GEM: S_2_45_Bromoacetaldehyde_c",
            "TS_Athaliana: met353_c; met353_m; met353_p; met353_r; met353_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3BrO",
        "id": "cpd10567",
        "inchikey": "NMPVEAUIHMEAQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "2-Bromoacetaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:14.76",
        "pkb": "1:4:-7.20",
        "smiles": "O=CCBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(Formylmethyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(Formylmethyl)glutathione",
            "AlgaGEM: S_S_45__40_Formylmethyl_41_glutathione_c",
            "AraGEM: S_S_45__40_Formylmethyl_41_glutathione_c",
            "KEGG: C14871",
            "Maize_C4GEM: S_S_45__40_Formylmethyl_41_glutathione_c",
            "TS_Athaliana: met354_c; met354_m; met354_p; met354_r; met354_v"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.59,
        "deltagerr": 1.29,
        "formula": "C12H18N3O7S",
        "id": "cpd10568",
        "inchikey": "VKLQBAQSSOPXGF-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "S-(Formylmethyl)glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.26;1:5:14.39;1:14:3.66;1:19:1.81;1:21:15.29",
        "pkb": "1:11:-1.83;1:18:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiodiacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiodiacetic acid",
            "KEGG: C14872"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -116.16,
        "deltagerr": 1.0,
        "formula": "C4H4O4S",
        "id": "cpd10569",
        "inchikey": "UVZICZIVKIMRNE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Thiodiacetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.38;1:7:4.18",
        "pkb": "",
        "smiles": "O=C([O-])CSCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiodiacetic acid sulfoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiodiacetic acid sulfoxide",
            "KEGG: C14873"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4O5S",
        "id": "cpd10570",
        "inchikey": "AUKDKWLCVXCCBN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Thiodiacetic acid sulfoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.83;1:3:16.41;1:5:17.21;1:7:3.57",
        "pkb": "1:10:-6.85",
        "smiles": "O=C([O-])CS(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutathione episulfonium ion",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutathione episulfonium ion",
            "AlgaGEM: S_Glutathione_32_episulfonium_32_ion_c",
            "AraGEM: S_Glutathione_32_episulfonium_32_ion_c",
            "KEGG: C14874",
            "Maize_C4GEM: S_Glutathione_32_episulfonium_32_ion_c",
            "TS_Athaliana: met355_c; met355_m; met355_p; met355_r; met355_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N3O6S",
        "id": "cpd10571",
        "inchikey": "PWVNIRRYQGQWMG-YUMQZZPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Glutathione episulfonium ion",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:11.89;1:5:13.84;1:14:3.56;1:19:1.53",
        "pkb": "1:11:-1.89;1:18:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](C[S+]1CC1)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2-Hydroxyethyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Hydroxyethyl)glutathione",
            "KEGG: C14875",
            "TS_Athaliana: met356_c; met356_m; met356_p; met356_r; met356_v"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.23,
        "deltagerr": 1.25,
        "formula": "C12H20N3O7S",
        "id": "cpd10572",
        "inchikey": "UUZCUSQQEJSIHR-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "S-(2-Hydroxyethyl)glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.35;1:5:14.51;1:14:3.70;1:19:1.81;1:23:15.59",
        "pkb": "1:11:-1.83;1:18:9.31;1:23:-2.56",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2-Hydroxyethyl)-N-acetyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Hydroxyethyl)-N-acetyl-L-cysteine",
            "KEGG: C14876"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -26.29,
        "deltagerr": 0.99,
        "formula": "C7H12NO4S",
        "id": "cpd10573",
        "inchikey": "NAYOYSKSFGMFOB-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "S-(2-Hydroxyethyl)-N-acetyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.55;1:8:3.82;1:9:13.79",
        "pkb": "1:1:-2.56;1:12:-2.00",
        "smiles": "CC(=O)N[C@@H](CSCCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine",
            "KEGG: C14877"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.92,
        "deltagerr": 2.68,
        "formula": "C12H15N6O4S",
        "id": "cpd10574",
        "inchikey": "QTHQULFDYKSQCN-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.11;1:9:13.13;1:14:10.69",
        "pkb": "1:12:-1.97;1:16:0.73;1:20:-3.21;1:23:-5.60",
        "smiles": "CC(=O)N[C@@H](CSCCn1cnc2nc(N)[nH]c(=O)c21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol",
            "KEGG: C14878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.69,
        "deltagerr": 7.14,
        "formula": "C21H36O2",
        "id": "cpd10575",
        "inchikey": "JGPUZUZZOULXJW-VLWKOFFBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.30",
        "pkb": "1:19:-0.47;1:22:-1.42",
        "smiles": "C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]2(C)CC[C@H](O)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol; 17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol",
            "KEGG: C14879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.74,
        "deltagerr": 7.43,
        "formula": "C25H36O",
        "id": "cpd10576",
        "inchikey": "SIECXYXJFIDLDH-JNFBOQJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-0.53",
        "smiles": "C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone",
            "KEGG: C14880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.0,
        "deltagerr": 10.28,
        "formula": "C27H34O5",
        "id": "cpd10577",
        "inchikey": "PDWGBWJIJZYLQQ-IIJNRFJRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.58;1:23:17.62",
        "pkb": "1:20:-5.26;1:22:-8.13;1:24:-4.73;1:25:-4.14;1:29:-2.94",
        "smiles": "CC(=O)[C@@]12OC(C)(c3ccco3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone",
            "KEGG: C14881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.55,
        "deltagerr": 7.75,
        "formula": "C21H30O3",
        "id": "cpd10578",
        "inchikey": "JSXFOYUNEYPEME-BRLQAUDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-7.53;1:23:-6.88",
        "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@]21CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol",
            "KEGG: C14882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.37,
        "deltagerr": 7.14,
        "formula": "C20H34O2",
        "id": "cpd10579",
        "inchikey": "GKHMLMUXODLNKN-NZPOWLKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.89;1:21:19.38",
        "pkb": "1:20:-1.30;1:21:-0.68",
        "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol; (3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol; 9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol",
            "KEGG: C14883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H33FO3",
        "id": "cpd10580",
        "inchikey": "XKASGEXHNLDQIB-AYWFNIBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.30;1:22:13.61;1:23:14.62",
        "pkb": "1:21:-1.36;1:22:-3.38;1:23:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester; cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester",
            "KEGG: C14884"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -33.16,
        "deltagerr": 2.35,
        "formula": "C17H24NO3",
        "id": "cpd10581",
        "inchikey": "GVIQKSWGRJBTDB-CJNGLKHVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:8.01;1:17:-7.52;1:20:-5.35",
        "smiles": "CCOC(=O)[C@@H]1CC[C@H]2c3ccc(OC)cc3CC[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione",
            "KEGG: C14885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25FO3",
        "id": "cpd10582",
        "inchikey": "IZLVPOBNINIXJM-BUMFJRDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.97;1:23:13.63",
        "pkb": "1:21:-5.54;1:22:-7.54;1:23:-3.40",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Fluoroandrost-4-ene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Fluoroandrost-4-ene-3,17-dione",
            "KEGG: C14886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25FO2",
        "id": "cpd10583",
        "inchikey": "WVGGMHNJNOYSMF-HKQXQEGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "16beta-Fluoroandrost-4-ene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.57;1:16:17.44",
        "pkb": "1:20:-4.82;1:21:-8.18",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one",
            "KEGG: C14887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.14,
        "deltagerr": 6.78,
        "formula": "C20H28O3",
        "id": "cpd10584",
        "inchikey": "JYSKGJQTRZNVIX-QMNUTNMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.40;1:21:15.06;1:22:14.39",
        "pkb": "1:20:-5.04;1:21:-2.85;1:22:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Methallenestrilphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid; (+)-Methallenestrilphenol; (+)-beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid",
            "KEGG: C14888"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 117.02,
        "deltagerr": 1.92,
        "formula": "C17H19O3",
        "id": "cpd10585",
        "inchikey": "OKLBSPJQRWHBMY-OAHLLOKOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "(+)-Methallenestrilphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.78;1:17:4.54",
        "pkb": "1:12:-5.50",
        "smiles": "CC[C@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2beta,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one; 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate",
            "KEGG: C14889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31FO3",
        "id": "cpd10586",
        "inchikey": "WACIVNIHJKQSFP-NSFMUAGPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:17.61",
        "pkb": "1:20:-8.10;1:25:-6.97",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-Methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-6beta-methylandrost-4-en-3-one; 6beta-Methyltestosterone",
            "KEGG: C14890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.98,
        "deltagerr": 6.82,
        "formula": "C20H30O2",
        "id": "cpd10587",
        "inchikey": "QRHBXQAFGLVWFW-BEQVDIJNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "6beta-Methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43;1:21:19.38",
        "pkb": "1:20:-4.91;1:21:-0.88",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxy-17alpha-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one; 7alpha-Hydroxy-17alpha-methyltestosterone",
            "KEGG: C14891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.15,
        "deltagerr": 6.83,
        "formula": "C20H30O3",
        "id": "cpd10588",
        "inchikey": "HBNWWAPEFHXKKT-QMNUTNMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "7alpha-Hydroxy-17alpha-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.37;1:21:19.95",
        "pkb": "1:20:-5.15;1:21:-0.89;1:22:-0.28",
        "smiles": "C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Allylestra-1,3,5(10)-triene-3,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Allylestra-1,3,5(10)-triene-3,17beta-diol",
            "KEGG: C14892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.08,
        "deltagerr": 4.36,
        "formula": "C21H28O2",
        "id": "cpd10589",
        "inchikey": "XEKBJRSLNPZRAN-MJCUULBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "17-Allylestra-1,3,5(10)-triene-3,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.33",
        "pkb": "1:14:-0.17;1:20:-5.45",
        "smiles": "C=CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile",
            "KEGG: C14893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.04,
        "deltagerr": 5.57,
        "formula": "C20H13ClN2",
        "id": "cpd10590",
        "inchikey": "DTMPHIBDOAJNRF-ZZEZOPTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.49",
        "smiles": "N#C/C(=C(\\c1ccccc1)c1ccccn1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,6-Dihydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen- 1-one; 1-(3,6-Dihydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one; 3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone",
            "KEGG: C14894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.16,
        "deltagerr": 2.95,
        "formula": "C18H18O6",
        "id": "cpd10591",
        "inchikey": "JWFZPJWPSOPULW-RMKNXTFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:7.72;1:21:10.63",
        "pkb": "1:6:-7.66;1:17:-4.42;1:19:-5.40;1:20:-6.64;1:21:-5.39;1:22:-4.91",
        "smiles": "COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(O)c2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one; 1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one",
            "KEGG: C14895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.43,
        "deltagerr": 6.85,
        "formula": "C23H28O10",
        "id": "cpd10592",
        "inchikey": "HPTDGVAHRUTYLD-MDZDMXLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:8.27",
        "pkb": "1:17:-4.47;1:19:-5.93;1:20:-5.79;1:21:-5.53;1:25:-4.75;1:27:-4.08;1:28:-5.00;1:29:-5.25",
        "smiles": "COc1cc(OC)c(OC)c(OC)c1/C=C/C(=O)c1c(O)c(OC)c(OC)c(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",
            "KEGG: C14896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 180.99,
        "deltagerr": 2.23,
        "formula": "C17H19NO2",
        "id": "cpd10593",
        "inchikey": "ACFSRZSOLKNILS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-2.29;1:19:-4.82",
        "smiles": "COc1ccc2c(c1)CCC(c1cccc(=O)n1C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol",
            "KEGG: C14897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.05,
        "deltagerr": 2.39,
        "formula": "C17H16O2",
        "id": "cpd10594",
        "inchikey": "JDCCZPOXMJXBKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.95",
        "pkb": "1:17:-4.82;1:19:-6.46",
        "smiles": "COc1ccc2c(c1)CCC(c1ccc(O)cc1)=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone",
            "KEGG: C14898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.97,
        "deltagerr": 1.98,
        "formula": "C16H18O2",
        "id": "cpd10595",
        "inchikey": "XPJANFHNOXAWAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.96;1:18:10.25",
        "pkb": "1:17:-4.71;1:18:-5.45",
        "smiles": "O=C1C=C2CCC(c3ccc(O)cc3)CC2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3dgulnp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydro-L-gulonate 6-phosphate; 3-dehydro-L-gulonate-6-phosphate; 3-keto-L-gulonate 6-P; 3-keto-L-gulonate 6-phosphate; 3-keto-L-gulonate-6-phosphate",
            "BiGG: 3dhgulnp",
            "EcoCyc: CPD-2343",
            "KEGG: C14899",
            "MetaCyc: CPD-2343",
            "iAF1260: 3dhgulnp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -385.46,
        "deltagerr": 0.33,
        "formula": "C6H8O10P",
        "id": "cpd10596",
        "inchikey": "BDUIIKXSXFDPEC-LWKDLAHASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "3-keto-L-gulonate-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.03;1:6:14.18;1:12:1.47;1:13:6.59;1:15:12.73;1:16:3.26",
        "pkb": "1:4:-3.99;1:6:-3.58;1:15:-4.60",
        "smiles": "O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",
            "KEGG: C14900"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.25,
        "deltagerr": 2.13,
        "formula": "C16H17NO2",
        "id": "cpd10597",
        "inchikey": "ZJPDJIYPZYRXEC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:11.49",
        "pkb": "1:17:-2.62;1:18:-4.82",
        "smiles": "COc1ccc2c(c1)CCC(c1cccc(=O)[nH]1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone",
            "KEGG: C14901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.67,
        "deltagerr": 2.52,
        "formula": "C16H17NO2",
        "id": "cpd10598",
        "inchikey": "APBIVLKQBBISBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:10.36",
        "pkb": "1:17:-2.29;1:18:-5.45",
        "smiles": "Cn1c(C2CCc3cc(O)ccc3C2)cccc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone",
            "KEGG: C14902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.93,
        "deltagerr": 2.45,
        "formula": "C15H15NO2",
        "id": "cpd10599",
        "inchikey": "JGEYQYCTIZLFCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:11.52;1:18:10.32",
        "pkb": "1:17:-2.63;1:18:-5.45",
        "smiles": "O=c1cccc(C2CCc3cc(O)ccc3C2)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Bis(p-hydroxyphenyl)acrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis(p-hydroxyphenyl)acrylonitrile",
            "KEGG: C14903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.6,
        "deltagerr": 5.3,
        "formula": "C15H11NO2",
        "id": "cpd10600",
        "inchikey": "UAUCPJKNJJZFOE-UKTHLTGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "2,3-Bis(p-hydroxyphenyl)acrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:15:7.79;1:16:8.42",
        "pkb": "1:15:-7.31;1:16:-6.88",
        "smiles": "N#C/C(=C\\c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile",
            "KEGG: C14904"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.89,
        "deltagerr": 5.29,
        "formula": "C15H12N2O",
        "id": "cpd10601",
        "inchikey": "RQWSCDRFGHLEGJ-NTEUORMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:4.77;1:15:-4.83",
        "smiles": "COc1ccc(/C(C#N)=C/c2cccnc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol",
            "KEGG: C14905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.93,
        "deltagerr": 0.88,
        "formula": "C14H12Cl2O",
        "id": "cpd10602",
        "inchikey": "QDWRDRBFKBWHQR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.21",
        "pkb": "1:17:-2.71",
        "smiles": "OCC(c1ccc(Cl)cc1)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5alpha,17beta)-3-Methyl-androst-2-en-17-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (5alpha,17beta)-3-Methyl-androst-2-en-17-ol",
            "KEGG: C14906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.61,
        "deltagerr": 7.12,
        "formula": "C20H32O",
        "id": "cpd10603",
        "inchikey": "QAIMFJMXMJSLSI-RBZZARIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "(5alpha,17beta)-3-Methyl-androst-2-en-17-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "CC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one",
            "KEGG: C14907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.82,
        "deltagerr": 6.77,
        "formula": "C19H26O3",
        "id": "cpd10604",
        "inchikey": "MXWNAVKICSVPAC-JUKXBMAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.23;1:21:19.38",
        "pkb": "1:20:-5.29;1:21:-1.07;1:22:-0.43",
        "smiles": "C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one; 3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one",
            "KEGG: C14908"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -15.97,
        "deltagerr": 2.38,
        "formula": "C17H24NO3",
        "id": "cpd10605",
        "inchikey": "BOBCQOOZINHVMK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:14:19.30",
        "pkb": "1:9:7.24;1:15:-5.81;1:16:-5.10;1:19:-8.75",
        "smiles": "CCC1C[NH+]2CCc3cc(OC)c(OC)cc3C2CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Hydroxyandrosta-1,4-diene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Hydroxyandrosta-1,4-diene-3,17-dione; 9alpha-hydroxy-1,4-androstadiene-3,17-dione; 9alpha-hydroxyandrosta-1,4-diene-3,17-dione",
            "KEGG: C14909",
            "MetaCyc: CPD-13680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.41,
        "deltagerr": 9.46,
        "formula": "C19H24O3",
        "id": "cpd10606",
        "inchikey": "JCEUDJXAQHPZGL-PLOWYNNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "9alpha-Hydroxyandrosta-1,4-diene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.03",
        "pkb": "1:20:0.34;1:21:-5.57;1:22:-7.48",
        "smiles": "C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one",
            "KEGG: C14910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28F2O2",
        "id": "cpd10607",
        "inchikey": "XRZWBBRIKOQLPC-TULRTYAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.25",
        "pkb": "1:20:-8.89;1:23:-0.53",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2-oxa-5alpha-androstan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one",
            "KEGG: C14911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.9,
        "deltagerr": 7.15,
        "formula": "C18H28O3",
        "id": "cpd10608",
        "inchikey": "KMTXKMXDKGLFCK-DJUKHWRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "17beta-Hydroxy-2-oxa-5alpha-androstan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88;1:21:-7.04",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)OC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,4,5-Tetrahydrotestolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4,5-Tetrahydrotestolactone; D-Homo-17a-oxa-5alpha-androstane-3,17-dione",
            "KEGG: C14912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.16,
        "deltagerr": 7.22,
        "formula": "C19H28O3",
        "id": "cpd10609",
        "inchikey": "CXFWIKINSICEBC-ARKCUIHYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "1,2,4,5-Tetrahydrotestolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-6.87;1:22:-7.53",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate",
            "KEGG: C14913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.35,
        "deltagerr": 7.16,
        "formula": "C20H30O4",
        "id": "cpd10610",
        "inchikey": "RTUBLLIENXGPSS-SHUFMVBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.32;1:24:-6.72",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine",
            "KEGG: C14914"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.38,
        "deltagerr": 7.07,
        "formula": "C23H37Cl3N",
        "id": "cpd10611",
        "inchikey": "WSFHWKVFVZZVNI-FQJIPJFPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:7.39",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@@H]1CC[C@@H]2[NH+](CCCl)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol",
            "KEGG: C14915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.06,
        "deltagerr": 7.41,
        "formula": "C24H34O",
        "id": "cpd10612",
        "inchikey": "OYOVFIJVSKWVLT-LQDRYOBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=C5C=CC=C5)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nirvanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Nirvanol",
            "KEGG: C14916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.26,
        "deltagerr": 1.25,
        "formula": "C11H12N2O2",
        "id": "cpd10613",
        "inchikey": "UDTWZFJEMMUFLC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Nirvanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.48;1:8:8.84",
        "pkb": "1:14:-8.43",
        "smiles": "CCC1(c2ccccc2)NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Thiocyanato-androst-4-ene-3,11,17-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Thiocyanato-androst-4-ene-3,11,17-trione",
            "KEGG: C14917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.93,
        "deltagerr": 10.7,
        "formula": "C20H23NO3S",
        "id": "cpd10614",
        "inchikey": "DWIXJBBZGSOVLL-ZESOOZHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "9-Thiocyanato-androst-4-ene-3,11,17-trione",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.20;1:13:19.24",
        "pkb": "1:20:-4.97;1:21:-8.05;1:22:-7.33",
        "smiles": "C[C@]12CC(=O)[C@@]3(SC#N)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione",
            "KEGG: C14918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29BrO3",
        "id": "cpd10615",
        "inchikey": "CTHNQUQSBBJQFV-VMYXTEHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.23;1:20:19.35",
        "pkb": "1:24:-4.97;1:25:-7.97;1:26:-7.24",
        "smiles": "CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one; 17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one",
            "KEGG: C14919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.71,
        "deltagerr": 7.14,
        "formula": "C22H36O3",
        "id": "cpd10616",
        "inchikey": "WACMAERIMWMBMZ-BOQKZASQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.47;1:21:-0.53;1:24:-4.11",
        "smiles": "COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide",
            "KEGG: C14920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.86,
        "deltagerr": 2.84,
        "formula": "C15H11NO3",
        "id": "cpd10617",
        "inchikey": "SXZBHKWBYLGFFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.88",
        "pkb": "1:15:-7.06;1:18:-4.41",
        "smiles": "CC(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-N-phenyl-N-(phenylmethyl)butanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-N-phenyl-N-(phenylmethyl)butanamide",
            "KEGG: C14921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.98,
        "deltagerr": 2.0,
        "formula": "C17H17NO2",
        "id": "cpd10618",
        "inchikey": "GCHBRJVXCCESDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "3-Oxo-N-phenyl-N-(phenylmethyl)butanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:11.43",
        "pkb": "1:17:-5.89;1:20:-7.64",
        "smiles": "CC(=O)CC(=O)N(Cc1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate",
            "KEGG: C14922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.3,
        "deltagerr": 6.85,
        "formula": "C23H32O4S",
        "id": "cpd10619",
        "inchikey": "YYFCRMZCEYYPDO-SSKFVTQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.88;1:20:19.43;1:28:14.89",
        "pkb": "1:21:-4.88;1:23:-7.38;1:27:-6.12;1:28:-2.84",
        "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)=O)C[C@@H](O)[C@H]3[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione",
            "KEGG: C14923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.13,
        "deltagerr": 6.84,
        "formula": "C22H31ClO3",
        "id": "cpd10620",
        "inchikey": "LSUMZADQUYYJTQ-VUIPWDCGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.47;1:23:19.46;1:26:13.61",
        "pkb": "1:21:-4.82;1:24:-7.36;1:26:-3.41",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@](O)(CCl)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate",
            "KEGG: C14924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 7.02,
        "formula": "C25H32O5",
        "id": "cpd10621",
        "inchikey": "VFSIJASPRGEZJU-PZLPAFFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:17.18",
        "pkb": "1:21:-8.10;1:27:-7.25;1:30:-6.68",
        "smiles": "CC(=O)OCC(=O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2-methylandrost-1,4-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2-methylandrost-1,4-dien-3-one",
            "KEGG: C14925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.39,
        "deltagerr": 6.79,
        "formula": "C20H28O2",
        "id": "cpd10622",
        "inchikey": "KRLNSPRYFLSTPO-GJCUDGATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "17beta-Hydroxy-2-methylandrost-1,4-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.38;1:21:19.38",
        "pkb": "1:20:-4.96;1:21:-0.88",
        "smiles": "CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Morpholinomethylestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Morpholinomethylestrone; 3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one",
            "KEGG: C14926"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -15.12,
        "deltagerr": 4.9,
        "formula": "C23H32NO3",
        "id": "cpd10623",
        "inchikey": "FJWJRQPFLAFCSE-KQZHTCIUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "2-Morpholinomethylestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.06",
        "pkb": "1:14:-7.42;1:20:-6.50;1:22:7.11;1:25:-8.37",
        "smiles": "C[C@]12CC[C@@H]3c4cc(C[NH+]5CCOCC5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide",
            "KEGG: C14927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H11NO4S",
        "id": "cpd10624",
        "inchikey": "GYWNNCXXIZAQAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:9.84",
        "pkb": "1:15:-7.05",
        "smiles": "CS(=O)(=O)Nc1ccc2oc(=O)c3ccccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate",
            "KEGG: C14928"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 57.09,
        "deltagerr": 8.2,
        "formula": "C28H45N2O2",
        "id": "cpd10625",
        "inchikey": "GHSYWLKHFMASTM-SWTXWOMWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-7.00;1:24:6.37;1:28:9.49",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\\CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one",
            "KEGG: C14929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.18,
        "deltagerr": 6.83,
        "formula": "C20H30O3",
        "id": "cpd10626",
        "inchikey": "FXHXXRKVHPBDMR-GRLHSABHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:21:13.76",
        "pkb": "1:20:-4.90;1:21:-3.34;1:22:-4.06",
        "smiles": "CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-androsta-3,5-diene-7,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-androsta-3,5-diene-7,17-dione",
            "KEGG: C14930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.3,
        "deltagerr": 6.82,
        "formula": "C20H26O3",
        "id": "cpd10627",
        "inchikey": "AUFJJDNCJZQOKS-ZESOOZHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "3-Methoxy-androsta-3,5-diene-7,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-7.48;1:21:-4.65;1:22:-5.43",
        "smiles": "COC1=CC2=CC(=O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol",
            "KEGG: C14931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.19,
        "deltagerr": 4.31,
        "formula": "C23H34O3",
        "id": "cpd10628",
        "inchikey": "YGVYDWADHKYSHH-PZORDLPLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.40;1:21:14.82",
        "pkb": "1:14:-3.40;1:20:-4.82;1:21:-3.32",
        "smiles": "CCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxy-5alpha-androstan-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxy-5alpha-androstan-17-one",
            "KEGG: C14932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd10629",
        "inchikey": "GATQSSNSIBFJTG-CUGOLFLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "11beta-Hydroxy-5alpha-androstan-17-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.89",
        "pkb": "1:20:-7.48;1:21:-2.85",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Propyl-5alpha-androst-2-en-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Propyl-5alpha-androst-2-en-17beta-ol",
            "KEGG: C14933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.94,
        "deltagerr": 7.14,
        "formula": "C22H36O",
        "id": "cpd10630",
        "inchikey": "CTFZTEDAUHSZSC-DHGBTQKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "17-Propyl-5alpha-androst-2-en-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-0.13",
        "smiles": "CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol",
            "KEGG: C14934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.81,
        "deltagerr": 4.3,
        "formula": "C22H32O3",
        "id": "cpd10631",
        "inchikey": "CVNVHOYBHQEWMN-BTOHRNCKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.40;1:21:14.82",
        "pkb": "1:14:-3.40;1:20:-4.82;1:21:-3.32",
        "smiles": "CCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid",
            "KEGG: C14935"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 100.98,
        "deltagerr": 1.35,
        "formula": "C19H19O4",
        "id": "cpd10632",
        "inchikey": "SQTDYMQRTGUSGR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.49;1:8:16.07;1:22:4.04",
        "pkb": "1:7:-5.96;1:20:-7.45",
        "smiles": "CCC(c1cccc(C(=O)[O-])c1)C(C(C)=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile",
            "KEGG: C14936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.37,
        "deltagerr": 5.32,
        "formula": "C16H12ClNO",
        "id": "cpd10633",
        "inchikey": "CQJMTOOEWQBWPO-NTEUORMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-4.83",
        "smiles": "COc1ccc(/C(C#N)=C/c2cccc(Cl)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one",
            "KEGG: C14937"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -78.06,
        "deltagerr": 9.7,
        "formula": "C23H40NO3",
        "id": "cpd10634",
        "inchikey": "YZLCCXCWOSVNPY-PWFQONRBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40;1:21:13.73;1:27:15.28",
        "pkb": "1:21:-3.35;1:23:-7.36;1:24:9.68;1:27:-2.73",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([NH+](C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine",
            "KEGG: C14938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 227.8,
        "deltagerr": 2.06,
        "formula": "C14H15ClN2",
        "id": "cpd10635",
        "inchikey": "QHULOZHOGAMTGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:6.40",
        "smiles": "CCN(Cc1ccc(Cl)cc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione; 6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone",
            "KEGG: C14939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.54,
        "deltagerr": 6.79,
        "formula": "C22H32O4",
        "id": "cpd10636",
        "inchikey": "VSGTWMOZGFNRPM-RSWUNGFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.15;1:20:18.75;1:24:14.90;1:25:12.69",
        "pkb": "1:22:-4.93;1:23:-7.96;1:24:-2.85;1:25:-3.81",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one; 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
            "KEGG: C14940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.64,
        "deltagerr": 3.79,
        "formula": "C19H20O7",
        "id": "cpd10637",
        "inchikey": "LLAJMCLDOPZLSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.41;1:17:9.47",
        "pkb": "1:6:-5.10;1:17:-5.96;1:18:-8.06;1:19:-4.74;1:20:-5.47;1:21:-5.93;1:22:-4.28",
        "smiles": "COc1c(OC)c(OC)c2c(c1OC)OC(c1ccc(O)cc1)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one; 2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
            "KEGG: C14942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.41,
        "deltagerr": 4.25,
        "formula": "C22H24O9",
        "id": "cpd10638",
        "inchikey": "GQZBZQRNQGILGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.44;1:17:-4.73;1:19:-6.13;1:20:-5.20;1:21:-5.73;1:22:-4.97;1:27:-4.46;1:28:-4.07",
        "smiles": "COc1cc(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
            "KEGG: C14943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -138.58,
        "deltagerr": 3.79,
        "formula": "C21H22O8",
        "id": "cpd10639",
        "inchikey": "FJNLODZIVSPGBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.65;1:17:-8.23;1:18:-5.07;1:19:-5.34;1:20:-6.07;1:21:-4.81;1:26:-4.12;1:27:-4.52",
        "smiles": "COc1ccc(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
            "KEGG: C14944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -138.58,
        "deltagerr": 3.79,
        "formula": "C21H22O8",
        "id": "cpd10640",
        "inchikey": "ADBLJUDPXDJMMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.64;1:17:-8.20;1:18:-4.81;1:19:-6.06;1:20:-5.07;1:21:-4.52;1:26:-4.12;1:28:-5.34",
        "smiles": "COc1cc(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol",
            "KEGG: C14945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.41,
        "deltagerr": 4.65,
        "formula": "C20H30O3",
        "id": "cpd10641",
        "inchikey": "JDNSLVADAHWSEE-NADOGSGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.49;1:21:14.99",
        "pkb": "1:14:-3.40;1:20:-4.75;1:21:-3.22",
        "smiles": "COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@](C)(O)[C@@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dehydro-15alpha-hydroxytestololactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dehydro-15alpha-hydroxytestololactone",
            "KEGG: C14946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.16,
        "deltagerr": 6.81,
        "formula": "C19H24O4",
        "id": "cpd10642",
        "inchikey": "YHUCLCNBFMFJFZ-VHBIRMJSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "1-Dehydro-15alpha-hydroxytestololactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.38;1:23:14.58",
        "pkb": "1:20:-5.00;1:22:-7.08;1:23:-2.98",
        "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)C[C@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate",
            "KEGG: C14947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.52,
        "deltagerr": 4.44,
        "formula": "C25H34O4",
        "id": "cpd10643",
        "inchikey": "LQDKHUPZQHCHDD-VAFBSOEGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-6.77;1:29:-7.38",
        "smiles": "CCC[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
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        "abbreviation": "2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
            "KEGG: C14948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.13,
        "deltagerr": 3.36,
        "formula": "C21H22O7",
        "id": "cpd10644",
        "inchikey": "UULUTYMORLDHPL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.59;1:17:-8.21;1:18:-4.96;1:19:-5.26;1:20:-6.03;1:21:-4.64;1:26:-4.22",
        "smiles": "CCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
            "KEGG: C14949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.48,
        "deltagerr": 4.63,
        "formula": "C20H11Cl2NO2",
        "id": "cpd10645",
        "inchikey": "VVHLUWPBNLMWJB-FOKLQQMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 367.0,
        "name": "3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-7.63;1:16:0.71",
        "smiles": "O=c1oc2cc(/N=C/c3c(Cl)cccc3Cl)ccc2c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
            "KEGG: C14950"
        ],
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        "comprised_of": null,
        "deltag": 40.48,
        "deltagerr": 4.63,
        "formula": "C20H11Cl2NO2",
        "id": "cpd10646",
        "inchikey": "LHPIPCCMOMTVQL-FOKLQQMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 367.0,
        "name": "3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-7.63;1:16:1.24",
        "smiles": "O=c1oc2cc(/N=C/c3ccc(Cl)cc3Cl)ccc2c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
            "KEGG: C14951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.84,
        "deltagerr": 4.54,
        "formula": "C20H12ClNO2",
        "id": "cpd10647",
        "inchikey": "ZKALLZGPPRUEMZ-WSDLNYQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-7.64;1:16:1.32",
        "smiles": "O=c1oc2cc(/N=C/c3ccccc3Cl)ccc2c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Amino-6H-dibenzo[b,d]pyran-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-6H-dibenzo[b,d]pyran-6-one",
            "KEGG: C14952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.97,
        "deltagerr": 2.79,
        "formula": "C13H9NO2",
        "id": "cpd10648",
        "inchikey": "YQQVBNFLJJKBGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "3-Amino-6H-dibenzo[b,d]pyran-6-one",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-8.11;1:16:3.20",
        "smiles": "Nc1ccc2c(c1)oc(=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one; 2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
            "KEGG: C14953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.41,
        "deltagerr": 4.25,
        "formula": "C22H24O9",
        "id": "cpd10649",
        "inchikey": "UAELIRBOLQZEAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.47;1:17:-6.15;1:19:-4.76;1:20:-5.23;1:21:-5.00;1:22:-4.48;1:27:-4.09;1:30:-5.76",
        "smiles": "COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate",
            "KEGG: C14954"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.03,
        "deltagerr": 6.84,
        "formula": "C22H32O3",
        "id": "cpd10650",
        "inchikey": "CGBFTMGKAPXWPF-YRCTWBNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-0.50;1:25:-7.01",
        "smiles": "CC(=O)O[C@@H]1C=C2C=C[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate",
            "KEGG: C14955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.07,
        "deltagerr": 4.44,
        "formula": "C22H28O3S",
        "id": "cpd10651",
        "inchikey": "RVOGPLZAOZWWPL-AANPDWTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-6.00;1:26:-7.17",
        "smiles": "CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](SC(C)=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methylandrosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Methylandrosterone; 3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one",
            "KEGG: C14956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.81,
        "deltagerr": 7.12,
        "formula": "C20H32O2",
        "id": "cpd10652",
        "inchikey": "FDGQIVOIHOIMNK-URBDGJAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "2alpha-Methylandrosterone",
        "notes": [
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            "EQ"
        ],
        "pka": "1:21:18.89",
        "pkb": "1:20:-7.48;1:21:-1.10",
        "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one",
            "KEGG: C14957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.61,
        "deltagerr": 6.87,
        "formula": "C21H29ClO3",
        "id": "cpd10653",
        "inchikey": "CLXNUVCBDCPVIW-DROYVCBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one",
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        "pka": "",
        "pkb": "1:14:-7.60;1:23:-6.88",
        "smiles": "CC(=O)O[C@H]1CCC2=C3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@@H](Cl)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17a-Aza-D-homoandrost-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17a-Aza-D-homoandrost-5-en-3beta-ol",
            "KEGG: C14958"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 16.02,
        "deltagerr": 6.96,
        "formula": "C19H32NO",
        "id": "cpd10654",
        "inchikey": "GWLZIXUQGCRFNW-QSMSVPEVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "17a-Aza-D-homoandrost-5-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.20",
        "pkb": "1:14:10.77;1:21:-1.40",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC[NH2+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estra-1,3,5(10),16-tetraen-3-ol benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estra-1,3,5(10),16-tetraen-3-ol benzoate",
            "KEGG: C14959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.11,
        "deltagerr": 4.46,
        "formula": "C25H26O2",
        "id": "cpd10655",
        "inchikey": "KHAIFVOAJPIDQL-AHCIIZGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Estra-1,3,5(10),16-tetraen-3-ol benzoate",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:-7.02",
        "smiles": "C[C@@]12C=CC[C@H]1[C@@H]1CCc3cc(OC(=O)c4ccccc4)ccc3[C@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol",
            "KEGG: C14960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.7,
        "deltagerr": 9.7,
        "formula": "C19H32O2S2",
        "id": "cpd10656",
        "inchikey": "KIBKUPGGOWPDIJ-WEGHJKGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.60;1:21:15.31;1:22:19.38;1:23:10.24",
        "pkb": "1:21:-2.72;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@H](O)C[C@H](S)[C@]34C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one",
            "KEGG: C14961"
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        "comprised_of": null,
        "deltag": -81.04,
        "deltagerr": 7.12,
        "formula": "C20H32O3",
        "id": "cpd10657",
        "inchikey": "KQHKUOHLCRQQSG-CZUADDKVSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one",
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        "pka": "1:21:18.30;1:23:15.31",
        "pkb": "1:20:-7.58;1:21:-1.36;1:23:-2.66",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](CO)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one",
            "KEGG: C14962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.51,
        "deltagerr": 7.09,
        "formula": "C21H32O2",
        "id": "cpd10658",
        "inchikey": "WPYJZLXFDIBWTK-JJFNZWTKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:21:-4.90;1:23:-0.27",
        "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
            "KEGG: C14963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.85,
        "deltagerr": 3.16,
        "formula": "C21H20O8",
        "id": "cpd10659",
        "inchikey": "GPKHJXVBFIQGKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:6:-5.53;1:18:-8.23;1:19:-4.80;1:20:-5.17;1:21:-5.97;1:22:-4.33;1:29:-7.14",
        "smiles": "COc1c(OC)c(OC)c2c(=O)cc(-c3ccc(OC(C)=O)cc3)oc2c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione",
            "KEGG: C14964"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -57.37,
        "deltagerr": 6.79,
        "formula": "C22H32O3",
        "id": "cpd10660",
        "inchikey": "JLOPYNSMWUXMEO-FJKSHLSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione",
        "notes": [
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        "pka": "1:9:18.44;1:20:19.45",
        "pkb": "1:22:-4.85;1:23:-7.36;1:24:-0.00",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)[C@H](C)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide",
            "KEGG: C14965"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H11NO4S",
        "id": "cpd10661",
        "inchikey": "QCUCGCOGDWOQNC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide",
        "notes": [
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        "pka": "1:16:9.05",
        "pkb": "1:15:-7.05",
        "smiles": "CS(=O)(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol",
            "KEGG: C14966"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -49.52,
        "deltagerr": 6.99,
        "formula": "C23H40NO3",
        "id": "cpd10662",
        "inchikey": "IEQZBQLFRAVFHT-FQJIPJFPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20;1:26:15.29;1:27:15.89",
        "pkb": "1:20:-1.40;1:21:9.80;1:26:-2.54;1:27:-2.54",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[NH+](CCO)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene",
            "KEGG: C14967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H9BrCl2",
        "id": "cpd10663",
        "inchikey": "QCCRPLPTELVLHD-LCYFTJDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(/C(=C/Br)c2ccccc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one",
            "KEGG: C14968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.07,
        "deltagerr": 7.25,
        "formula": "C26H34O",
        "id": "cpd10664",
        "inchikey": "GNDKEWBKRBOJSG-FBQZJRKBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:22:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=C5C=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',6-Dihydroxy-5,7-dimethoxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one; 2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one; 4',6-Dihydroxy-5,7-dimethoxyflavanone",
            "KEGG: C14969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.03,
        "deltagerr": 2.81,
        "formula": "C17H16O6",
        "id": "cpd10665",
        "inchikey": "MWHNXEIHKZWYAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "4',6-Dihydroxy-5,7-dimethoxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.60;1:17:9.70;1:20:9.09",
        "pkb": "1:6:-4.96;1:17:-5.96;1:18:-8.01;1:19:-4.46;1:20:-5.39;1:21:-5.46",
        "smiles": "COc1cc2c(c(OC)c1O)C(=O)CC(c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol",
            "KEGG: C14970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.6,
        "deltagerr": 7.14,
        "formula": "C20H34O3",
        "id": "cpd10666",
        "inchikey": "GMNUCAFZYMWGOG-GABTWMSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.75;1:21:19.38;1:23:15.60",
        "pkb": "1:20:-2.86;1:21:-0.88;1:23:-2.63",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](CO)C[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide",
            "KEGG: C14971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H8F3NO3",
        "id": "cpd10667",
        "inchikey": "PJDQXNCTFJWTFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.56",
        "pkb": "1:15:-7.05",
        "smiles": "O=C(Nc1ccc2c(c1)oc(=O)c1ccccc12)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adopron",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Deoxyestrone; Adopron; Estra-1,3,5(10)-trien-17-one",
            "KEGG: C14972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.5,
        "deltagerr": 4.33,
        "formula": "C18H22O",
        "id": "cpd10668",
        "inchikey": "LGHBWDKMGOIZKH-CBZIJGRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Adopron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-7.48",
        "smiles": "C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate; S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate",
            "KEGG: C14973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.29,
        "deltagerr": 6.88,
        "formula": "C22H32O3S",
        "id": "cpd10669",
        "inchikey": "HONIPOFOKOETAA-MUVPWNSGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.89;1:21:19.38",
        "pkb": "1:20:-4.89;1:21:-0.88;1:26:-6.17",
        "smiles": "CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate",
            "KEGG: C14974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.5,
        "deltagerr": 4.32,
        "formula": "C22H30O4",
        "id": "cpd10670",
        "inchikey": "AQYZEWWPIBKYCF-BTOHRNCKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.01",
        "pkb": "1:20:-4.82;1:21:-3.23;1:25:-7.01",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@](C)(O)[C@@H]2OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Homo-17a-oxa-5alpha-androstan-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Homo-17a-oxa-5alpha-androstan-3beta-ol",
            "KEGG: C14975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.14,
        "deltagerr": 7.31,
        "formula": "C19H32O2",
        "id": "cpd10671",
        "inchikey": "VNPJDUYJTSUJJA-JUKXBMAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "D-Homo-17a-oxa-5alpha-androstan-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.30",
        "pkb": "1:14:-4.17;1:21:-1.36",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one",
            "KEGG: C14976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.8,
        "deltagerr": 7.5,
        "formula": "C22H34O3",
        "id": "cpd10672",
        "inchikey": "JTOOMWOXUKJUIP-YMISHOMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.30;1:25:16.30",
        "pkb": "1:23:-7.44;1:24:-1.36;1:25:-2.23",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC/C2=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol",
            "KEGG: C14977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.92,
        "deltagerr": 7.14,
        "formula": "C21H36O3",
        "id": "cpd10673",
        "inchikey": "FJEQNAVGFPKKSD-KWHXHVTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.75;1:23:15.60",
        "pkb": "1:20:-2.86;1:21:-0.53;1:23:-2.63",
        "smiles": "C[C@]12C[C@@H](CO)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one",
            "KEGG: C14978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.39,
        "deltagerr": 7.13,
        "formula": "C21H34O3",
        "id": "cpd10674",
        "inchikey": "TXOICHCTMJMZFA-NSFMUAGPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.38",
        "pkb": "1:20:-7.47;1:21:-0.88;1:23:-4.11",
        "smiles": "COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Cyclopentyl-5alpha-androstan-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Cyclopentyl-5alpha-androstan-17beta-ol",
            "KEGG: C14979"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.68,
        "deltagerr": 7.56,
        "formula": "C24H40O",
        "id": "cpd10675",
        "inchikey": "RBCMLWGBXWRMNN-OPKHLUCYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3beta-Cyclopentyl-5alpha-androstan-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](C5CCCC5)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione",
            "KEGG: C14980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.15,
        "deltagerr": 7.16,
        "formula": "C20H30O3",
        "id": "cpd10676",
        "inchikey": "AXSURGHMUQGRLH-WTRLJETISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-7.54;1:22:-6.90",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Fluoro-5beta-pregnan-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Fluoro-5beta-pregnan-20-one",
            "KEGG: C14981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H33FO",
        "id": "cpd10677",
        "inchikey": "QJXBAUPOZIECOH-GRWISUQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "3beta-Fluoro-5beta-pregnan-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:22:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol",
            "KEGG: C14982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.69,
        "deltagerr": 7.14,
        "formula": "C21H36O2",
        "id": "cpd10678",
        "inchikey": "JGPUZUZZOULXJW-AVFZXLMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30",
        "pkb": "1:20:-1.42;1:21:-0.47",
        "smiles": "C[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]2(C)CC[C@H](O)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione",
            "KEGG: C14983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.17,
        "deltagerr": 6.85,
        "formula": "C19H26O4",
        "id": "cpd10679",
        "inchikey": "IBKDBFFTYVJTSO-HKMWUTPMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.55",
        "pkb": "1:21:-5.83;1:22:-7.08;1:23:-3.00",
        "smiles": "C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone",
            "KEGG: C14984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.55,
        "deltagerr": 7.75,
        "formula": "C21H30O3",
        "id": "cpd10680",
        "inchikey": "JSXFOYUNEYPEME-PEPVMSLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-7.53;1:24:-6.88",
        "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@]21CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxy-4',5,7-trimethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one; 6-Hydroxy-4',5,7-trimethoxyflavone",
            "KEGG: C14985"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.57,
        "deltagerr": 2.75,
        "formula": "C18H16O6",
        "id": "cpd10681",
        "inchikey": "XYHIVQHSXGOAQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "6-Hydroxy-4',5,7-trimethoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.09",
        "pkb": "1:6:-5.23;1:17:-4.38;1:18:-8.17;1:19:-4.84;1:20:-5.41;1:21:-5.73",
        "smiles": "COc1ccc(-c2cc(=O)c3c(OC)c(O)c(OC)cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Hydroxy-5,6,7-trimethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one; 4'-Hydroxy-5,6,7-trimethoxyflavone",
            "KEGG: C14986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.57,
        "deltagerr": 2.75,
        "formula": "C18H16O6",
        "id": "cpd10682",
        "inchikey": "PJRWXHDCKWSIRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "4'-Hydroxy-5,6,7-trimethoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.72",
        "pkb": "1:6:-5.36;1:17:-6.39;1:18:-8.16;1:19:-4.42;1:20:-5.85;1:21:-4.93",
        "smiles": "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxycyclopentaneundecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxycyclopentaneundecanoic acid",
            "KEGG: C14987"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 141.99,
        "deltagerr": 1.86,
        "formula": "C16H29O4",
        "id": "cpd10683",
        "inchikey": "NHWAOBNJSBDJAL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "2,3-Dihydroxycyclopentaneundecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.77;1:7:15.24;1:19:4.95",
        "pkb": "1:6:-3.25;1:7:-3.15",
        "smiles": "O=C([O-])CCCCCCCCCCC1CCC(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitroestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitroestra-1,3,5(10)-triene-3,17beta-diol; 4-Nitroestradiol",
            "KEGG: C14988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23NO4",
        "id": "cpd10684",
        "inchikey": "OMZSNIQSXZEIKB-ZHIYBZGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "4-Nitroestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.38;1:20:7.20",
        "pkb": "1:14:-0.88;1:20:-6.69",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione",
            "KEGG: C14990"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H40O7",
        "id": "cpd10685",
        "inchikey": "RIHYEPXTXIUQGL-IMCUMJJXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:24:-7.01;1:26:-4.43;1:29:-4.07;1:30:-5.30;1:32:-3.63;1:33:-4.83",
        "smiles": "CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@@H]3O[C@@]34CC3(CC[C@]4(C)[C@H]21)OCCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one",
            "KEGG: C14991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.41,
        "deltagerr": 9.54,
        "formula": "C24H38O3",
        "id": "cpd10686",
        "inchikey": "KUZAKLLYYNJTRA-CEGYNPMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:19.55;1:25:13.86",
        "pkb": "1:23:-7.95;1:24:-0.81;1:25:-3.30",
        "smiles": "CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@]1(C)CC[C@H](C(=O)CO)[C@@]1(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione",
            "KEGG: C14992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.08,
        "deltagerr": 9.47,
        "formula": "C21H26O4S",
        "id": "cpd10687",
        "inchikey": "AQIYOMKPFQCODB-NHUSPQTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:19.44;1:20:9.21",
        "pkb": "1:21:-8.01;1:22:-7.45;1:26:-6.90",
        "smiles": "CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol",
            "KEGG: C14994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.71,
        "deltagerr": 4.34,
        "formula": "C27H42O3",
        "id": "cpd10688",
        "inchikey": "OPESDBSJPSZDIT-PJZCFIFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.40;1:22:14.82",
        "pkb": "1:14:-3.40;1:20:-4.82;1:22:-3.32",
        "smiles": "CCCCCCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol",
            "KEGG: C14995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.43,
        "deltagerr": 4.3,
        "formula": "C21H30O3",
        "id": "cpd10689",
        "inchikey": "MIAWQCWOHVVLMH-YQPXSLGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.41;1:22:14.83",
        "pkb": "1:14:-3.40;1:20:-4.82;1:22:-3.32",
        "smiles": "CC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-(2,3-Dihydroxycyclopentyl)-2-dodecanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-(2,3-Dihydroxycyclopentyl)-2-dodecanone",
            "KEGG: C14996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 223.23,
        "deltagerr": 1.93,
        "formula": "C17H32O3",
        "id": "cpd10690",
        "inchikey": "VOFBBQZXUQXUQN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "12-(2,3-Dihydroxycyclopentyl)-2-dodecanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.77;1:7:15.24;1:19:19.64",
        "pkb": "1:6:-3.25;1:7:-3.15;1:20:-7.27",
        "smiles": "CC(=O)CCCCCCCCCCC1CCC(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxy-4',5,7-trimethoxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one; 2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one; 6-Hydroxy-4',5,7-trimethoxyflavanone",
            "KEGG: C14997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.71,
        "deltagerr": 3.09,
        "formula": "C18H18O6",
        "id": "cpd10691",
        "inchikey": "JEEVVZXYEKPPCC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "6-Hydroxy-4',5,7-trimethoxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.42;1:20:9.32",
        "pkb": "1:6:-5.55;1:17:-4.31;1:18:-8.01;1:19:-4.74;1:20:-5.39;1:21:-5.11",
        "smiles": "COc1ccc(C2CC(=O)c3c(cc(OC)c(O)c3OC)O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol",
            "KEGG: C14998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.52,
        "deltagerr": 6.98,
        "formula": "C22H32N2O",
        "id": "cpd10692",
        "inchikey": "BBUJYEQSYYZBDG-SPHVDITISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20;1:24:14.38",
        "pkb": "1:20:-1.40;1:22:6.65",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxyestra-1,4-dien-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxyestra-1,4-dien-3-one acetate",
            "KEGG: C14999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.44,
        "deltagerr": 6.88,
        "formula": "C20H26O3",
        "id": "cpd10693",
        "inchikey": "GFPFWODQGPZXMQ-VYJAJWGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "10-Hydroxyestra-1,4-dien-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:17.50",
        "pkb": "1:19:-7.40;1:23:-6.76",
        "smiles": "CC(=O)O[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-(Benzoyloxy)-B-norandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-(Benzoyloxy)-B-norandrost-4-en-3-one",
            "KEGG: C15000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.92,
        "deltagerr": 6.87,
        "formula": "C25H30O3",
        "id": "cpd10694",
        "inchikey": "CMGONSOWZSKMAU-BKWLFHPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "17beta-(Benzoyloxy)-B-norandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.54",
        "pkb": "1:19:-4.84;1:23:-6.90",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde",
            "KEGG: C15001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.14,
        "deltagerr": 7.14,
        "formula": "C22H32O3",
        "id": "cpd10695",
        "inchikey": "IZJWIBVOSGOTPV-MZLYOWLHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-4.53;1:25:-7.00",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC(C=O)=C[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione",
            "KEGG: C15002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.22,
        "deltagerr": 6.78,
        "formula": "C21H30O4",
        "id": "cpd10696",
        "inchikey": "BXGCPPYCSCLHER-LBZTYHDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.45;1:20:19.46;1:25:14.90",
        "pkb": "1:22:-4.85;1:23:-7.36;1:24:-0.26;1:25:-2.84",
        "smiles": "CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one",
            "KEGG: C15003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.18,
        "deltagerr": 4.81,
        "formula": "C20H30O2",
        "id": "cpd10697",
        "inchikey": "FWRAUZJFURIEHP-SLHNCBLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:16.21",
        "pkb": "1:21:-7.44;1:22:-0.27",
        "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Chlorotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Chloro-17beta-hydroxyandrost-4-en-3-one; 16beta-Chlorotestosterone",
            "KEGG: C15004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.53,
        "deltagerr": 6.84,
        "formula": "C19H27ClO2",
        "id": "cpd10698",
        "inchikey": "HSXDXEKWMMAMHT-KYQPOWKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "16beta-Chlorotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:22:13.74",
        "pkb": "1:20:-4.82;1:22:-3.35",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](Cl)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Aminoestra-1,3,5(10)-triene-3,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminoestra-1,3,5(10)-triene-3,17beta-diol",
            "KEGG: C15005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.48,
        "deltagerr": 4.36,
        "formula": "C18H25NO2",
        "id": "cpd10699",
        "inchikey": "DIDANTCTDBQPRP-ZHIYBZGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "4-Aminoestra-1,3,5(10)-triene-3,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.66;1:20:19.38",
        "pkb": "1:19:-6.00;1:20:-0.90;1:21:4.39",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)c(N)c4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminoestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoestra-1,3,5(10)-triene-3,17beta-diol; 2-Aminoestradiol",
            "KEGG: C15006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.48,
        "deltagerr": 4.36,
        "formula": "C18H25NO2",
        "id": "cpd10700",
        "inchikey": "YGXXBXKYOPKULI-XSSYPUMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "2-Aminoestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.63;1:20:19.38",
        "pkb": "1:19:-6.00;1:20:-0.90;1:21:4.91",
        "smiles": "C[C@]12CC[C@@H]3c4cc(N)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitroestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitroestra-1,3,5(10)-triene-3,17beta-diol; 2-Nitroestradiol",
            "KEGG: C15007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23NO4",
        "id": "cpd10701",
        "inchikey": "GWIXIEVQSOLTQI-XSSYPUMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "2-Nitroestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.14;1:20:19.38",
        "pkb": "1:19:-6.70;1:20:-0.88",
        "smiles": "C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol; 1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1-phenanthrenemethanol",
            "KEGG: C15008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.82,
        "deltagerr": 3.7,
        "formula": "C20H30O2",
        "id": "cpd10702",
        "inchikey": "ZSMYLYMVTJVQIR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.80;1:19:15.11",
        "pkb": "1:15:-5.20;1:19:-2.75",
        "smiles": "CC(C)c1cc2c(cc1O)C1(C)CCCC(C)(CO)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxyandrost-4-ene-3,11-dione propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyandrost-4-ene-3,11-dione propionate",
            "KEGG: C15009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.1,
        "deltagerr": 6.84,
        "formula": "C22H30O4",
        "id": "cpd10703",
        "inchikey": "HHOPZZNLTLSBAF-LBYDKSIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "17beta-Hydroxyandrost-4-ene-3,11-dione propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43",
        "pkb": "1:20:-4.87;1:21:-7.68;1:25:-6.93",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Chloroandrost-4-ene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Chloroandrost-4-ene-3,17-dione",
            "KEGG: C15010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.97,
        "deltagerr": 6.85,
        "formula": "C19H25ClO2",
        "id": "cpd10704",
        "inchikey": "KZGAWCNISQUJCJ-HKQXQEGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "16beta-Chloroandrost-4-ene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.63;1:16:17.83",
        "pkb": "1:20:-4.82;1:21:-7.84",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](Cl)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one",
            "KEGG: C15011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.14,
        "deltagerr": 6.78,
        "formula": "C21H32O3",
        "id": "cpd10705",
        "inchikey": "LZRQDFQQYIQZLG-YEYOAGGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43;1:21:15.06;1:22:14.40",
        "pkb": "1:20:-4.93;1:21:-2.85;1:22:-2.99",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one",
            "KEGG: C15012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.54,
        "deltagerr": 7.08,
        "formula": "C21H32O2",
        "id": "cpd10706",
        "inchikey": "TVTSDURKYARCML-IYRCEVNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-4.84;1:21:-0.53",
        "smiles": "CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione",
            "KEGG: C15013"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 3.11,
        "deltagerr": 7.48,
        "formula": "C25H40NO2",
        "id": "cpd10707",
        "inchikey": "JYBLPRVSUYUPPM-USQBOPSSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:22:-7.70;1:23:-7.09;1:24:10.47",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH+]5CCCC5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime",
            "KEGG: C15014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.11,
        "deltagerr": 5.77,
        "formula": "C21H25NO3",
        "id": "cpd10708",
        "inchikey": "YEDFYMKASYROKP-BODGLHNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:11.98",
        "pkb": "1:19:-7.48;1:21:-4.85",
        "smiles": "C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2beta,21-Dihydroxypregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2beta,21-Dihydroxypregn-4-ene-3,20-dione",
            "KEGG: C15015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.61,
        "deltagerr": 6.82,
        "formula": "C21H30O4",
        "id": "cpd10709",
        "inchikey": "KYRHFGKXGJXOGD-FOXYBHETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "2beta,21-Dihydroxypregn-4-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.53;1:24:13.26;1:25:13.99",
        "pkb": "1:22:-5.55;1:23:-7.96;1:24:-3.51;1:25:-3.30",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Norpregna-4,17(20)-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Norpregna-4,17(20)-dien-3-one",
            "KEGG: C15016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.06,
        "deltagerr": 5.34,
        "formula": "C20H28O",
        "id": "cpd10710",
        "inchikey": "XVMUJEVXMOHDQB-FLPRELMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "19-Norpregna-4,17(20)-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.25",
        "pkb": "1:21:-4.73",
        "smiles": "C/C=C1\\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde",
            "KEGG: C15017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.69,
        "deltagerr": 7.12,
        "formula": "C20H30O2",
        "id": "cpd10711",
        "inchikey": "QKKCZNAIRYQRKP-WDCLZLQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.38",
        "pkb": "1:21:-4.35;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=C(C=O)C[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitroestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitroestrone; 3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one",
            "KEGG: C15018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21NO4",
        "id": "cpd10712",
        "inchikey": "CXYPVKBFRMXQDI-JPVZDGGYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "2-Nitroestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.14",
        "pkb": "1:19:-7.48;1:20:-6.70",
        "smiles": "C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Hydroxy-5,6,7-trimethoxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4- one; 2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one; 4'-Hydroxy-5,6,7-trimethoxyflavanone",
            "KEGG: C15019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.71,
        "deltagerr": 3.09,
        "formula": "C18H18O6",
        "id": "cpd10713",
        "inchikey": "PDGDCUUTDPJPTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "4'-Hydroxy-5,6,7-trimethoxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.48;1:17:9.47",
        "pkb": "1:6:-4.34;1:17:-5.96;1:18:-8.03;1:19:-4.82;1:20:-5.23;1:21:-5.72",
        "smiles": "COc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Methylestra-1,3,5(10)-trien-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Methylestra-1,3,5(10)-trien-3-ol",
            "KEGG: C15020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.31,
        "deltagerr": 4.32,
        "formula": "C19H26O",
        "id": "cpd10714",
        "inchikey": "SVEOBRKOIXNDIJ-DQDQBAQVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "17beta-Methylestra-1,3,5(10)-trien-3-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.33",
        "pkb": "1:19:-5.45",
        "smiles": "C[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]",
            "KEGG: C15021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 473.23,
        "deltagerr": 4.42,
        "formula": "C30H30N2",
        "id": "cpd10715",
        "inchikey": "DRQOAICHSPZZQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:27:4.81;1:28:4.19",
        "smiles": "CN(C)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(N(C)C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one",
            "KEGG: C15022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.14,
        "deltagerr": 6.78,
        "formula": "C21H32O3",
        "id": "cpd10716",
        "inchikey": "QYTBFAIVLHMSQG-RWWLUNCRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:21:15.06;1:22:14.40",
        "pkb": "1:20:-4.91;1:21:-2.85;1:22:-2.99",
        "smiles": "C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)C[C@@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate",
            "KEGG: C15023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.32,
        "deltagerr": 6.9,
        "formula": "C21H29ClO3",
        "id": "cpd10717",
        "inchikey": "SIBJPHIFXVTUQA-JPRZGNOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.60;1:25:-6.88",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(CCl)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Chloro-17beta-hydroxyandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Chloro-17beta-hydroxyandrost-4-en-3-one",
            "KEGG: C15024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.42,
        "deltagerr": 6.89,
        "formula": "C19H27ClO2",
        "id": "cpd10718",
        "inchikey": "FHHUNXIPEAHYQC-KOUJMVCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "19-Chloro-17beta-hydroxyandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.41;1:22:19.38",
        "pkb": "1:20:-4.95;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CCl)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crn-D",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Carnitine; D-Carnitine; D-carnitine; S-(+)-3-hydroxy-4-trimethylaminobutyrate; carnitine (D-form)",
            "BiGG: crn__D",
            "DF_Athaliana: D-CARNITINE",
            "EcoCyc: D-CARNITINE",
            "KEGG: C15025",
            "MetaCyc: D-CARNITINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.83,
        "deltagerr": 1.98,
        "formula": "C7H15NO3",
        "id": "cpd10719",
        "inchikey": "PHIQHXFUZVPYII-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "D-Carnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.52;1:10:4.20",
        "pkb": "1:8:-3.57",
        "smiles": "C[N+](C)(C)C[C@@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-365260",
        "abstract_compound": null,
        "aliases": [
            "Name: L-365260; N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3- yl]-N'-(3-methylphenyl)urea; N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea",
            "KEGG: C15026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 305.69,
        "deltagerr": 2.5,
        "formula": "C24H22N4O2",
        "id": "cpd10720",
        "inchikey": "KDFQABSFVYLGPM-QFIPXVFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "L-365260",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.35",
        "pkb": "1:7:0.88;1:24:-5.37",
        "smiles": "Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate",
            "KEGG: C15027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.55,
        "deltagerr": 2.72,
        "formula": "C27H26O5",
        "id": "cpd10721",
        "inchikey": "YKTJCZCEEMQPMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.34;1:24:-4.38;1:25:-4.86;1:30:-7.16",
        "smiles": "COc1ccc(C2=C(c3ccc(OC)cc3)C(C)(C)Oc3cc(OC(C)=O)ccc32)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol",
            "KEGG: C15028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 279.47,
        "deltagerr": 1.9,
        "formula": "C21H21NO",
        "id": "cpd10722",
        "inchikey": "KUBRLJSAJBZZKM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.57",
        "pkb": "1:6:4.27;1:22:-3.43",
        "smiles": "CCC(O)(c1ccccc1)C(c1ccccc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one",
            "KEGG: C15029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.02,
        "deltagerr": 4.16,
        "formula": "C22H26O3",
        "id": "cpd10723",
        "inchikey": "JAAOEGCBXVGVLL-RZUBCFFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.40",
        "pkb": "1:21:-7.36;1:22:-4.53;1:24:-5.14",
        "smiles": "COc1ccc2c3c(cc(OC)c2c1)[C@@H]1CC[C@H](C(C)=O)[C@@]1(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester",
            "KEGG: C15030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.92,
        "deltagerr": 4.18,
        "formula": "C22H26O4",
        "id": "cpd10724",
        "inchikey": "RJVUHVSRJUDNRA-JQVVWYNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-7.07;1:22:-4.53;1:23:-5.14",
        "smiles": "COC(=O)[C@H]1CC[C@H]2c3cc(OC)c4cc(OC)ccc4c3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nortangeretin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one; 5,6,7,8,4'-Pentahydroxyflavone; Nortangeretin",
            "KEGG: C15031"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.3,
        "deltagerr": 2.82,
        "formula": "C15H9O7",
        "id": "cpd10725",
        "inchikey": "SPZXXUUDYMHBSG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Nortangeretin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.48;1:18:6.33;1:19:13.12;1:20:9.10;1:22:14.61",
        "pkb": "1:6:-5.42;1:17:-6.39;1:18:-8.34;1:19:-6.30;1:20:-6.63;1:21:-8.13;1:22:-5.12",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c(O)c([O-])c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Methoxy-3-morpholino-propiophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone; 4'-Methoxy-3-morpholino-propiophenone",
            "KEGG: C15032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.48,
        "deltagerr": 2.8,
        "formula": "C14H19NO3",
        "id": "cpd10726",
        "inchikey": "MARDRZQLSPCWMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "4'-Methoxy-3-morpholino-propiophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.29",
        "pkb": "1:5:-7.99;1:11:-5.06;1:13:6.18;1:16:-8.59",
        "smiles": "COc1ccc(C(=O)CCN2CCOCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxystenozole",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Methyl-2'H-androsta-2,4-dieno[3,2-c]pyrazol-17beta-ol; Hydroxystenozole",
            "KEGG: C15033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.6,
        "deltagerr": 7.34,
        "formula": "C21H30N2O",
        "id": "cpd10727",
        "inchikey": "OIIHTRLQCQVVQC-OBQKJFGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Hydroxystenozole",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.70",
        "pkb": "1:18:-0.53;1:23:2.58",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Hydroxycorticosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,16alpha,21-Trihydroxypregn-4-ene-3,20-dione; 16alpha-Hydroxycorticosterone",
            "KEGG: C15034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.45,
        "deltagerr": 6.79,
        "formula": "C21H30O5",
        "id": "cpd10728",
        "inchikey": "WPZNCXVXQMWZQE-FDNLDUMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "16alpha-Hydroxycorticosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.49;1:25:14.81;1:26:13.81",
        "pkb": "1:22:-8.00;1:23:-4.85;1:24:-0.26;1:25:-2.91;1:26:-3.30",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one",
            "KEGG: C15035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.04,
        "deltagerr": 7.12,
        "formula": "C20H32O3",
        "id": "cpd10729",
        "inchikey": "OKOKLFXLKDXQOK-VDBAHQDGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.38;1:23:15.31",
        "pkb": "1:20:-7.46;1:21:-0.88;1:23:-2.66",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@H](CO)C[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methyl-5alpha-androstane-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Methyl-5alpha-androstane-3,17-dione",
            "KEGG: C15036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.25,
        "deltagerr": 7.13,
        "formula": "C20H30O2",
        "id": "cpd10730",
        "inchikey": "RVSSFXUENQNQJK-ROGQGFJNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "2alpha-Methyl-5alpha-androstane-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.14;1:21:-7.75",
        "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oplophorus luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo- [1,2a]pyrazin-3(7H)-one; 8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo-[1,2a]pyrazin-3(7H)-one; 8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one; Coelenterazine; Oplophorus luciferin; coelenteramine; coelenterazine; coelenterazine native; oplophorus luciferin",
            "KEGG: C15037",
            "MetaCyc: OPLOPHORUS-LUCIFERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.15,
        "deltagerr": 3.23,
        "formula": "C26H21N3O3",
        "id": "cpd10731",
        "inchikey": "YHIPILPTUVMWQT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "Oplophorus luciferin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.60;1:31:9.17;1:32:9.77",
        "pkb": "1:4:-0.30;1:7:-4.72;1:31:-5.97;1:32:-5.96",
        "smiles": "O=c1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized Oplophorus luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coelenteramide; N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide; Oplophorus oxyluciferin; Oxidized Oplophorus luciferin; coelenteramide; oxidized Oplophorus luciferin; oxidized oplophorus luciferin",
            "KEGG: C15038",
            "MetaCyc: OXIDIZED-OPLOPHORUS-LUCIFERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 222.04,
        "deltagerr": 2.25,
        "formula": "C25H21N3O3",
        "id": "cpd10732",
        "inchikey": "CJIIERPDFZUYPI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.0,
        "name": "Oxidized Oplophorus luciferin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.36;1:29:9.18;1:30:9.78",
        "pkb": "1:2:-2.31;1:6:-0.26;1:29:-5.52;1:30:-5.96;1:31:-9.47",
        "smiles": "O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile",
            "KEGG: C15039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.79,
        "deltagerr": 5.32,
        "formula": "C16H14N2O",
        "id": "cpd10733",
        "inchikey": "RYWLHRBANKUJLH-NTEUORMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-4.95;1:18:3.93",
        "smiles": "COc1ccc(/C(C#N)=C/c2cccc(N)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GYKI 52466",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine; GYKI 52466",
            "KEGG: C15040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.72,
        "deltagerr": 1.98,
        "formula": "C17H15N3O2",
        "id": "cpd10734",
        "inchikey": "LFBZZHVSGAHQPP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "GYKI 52466",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.35;1:6:-2.58;1:16:-6.21;1:22:3.24",
        "smiles": "CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methylandrost-5-ene-3beta,11beta,17beta-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methylandrost-5-ene-3beta,11beta,17beta-triol",
            "KEGG: C15041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.16,
        "deltagerr": 6.83,
        "formula": "C20H32O3",
        "id": "cpd10735",
        "inchikey": "GKKUXCSIYRLCSI-AGVUXJGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "17-Methylandrost-5-ene-3beta,11beta,17beta-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20;1:21:15.06;1:22:14.40",
        "pkb": "1:20:-1.40;1:21:-2.85;1:22:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(2-Pyrazinylethenyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-Pyrazinylethenyl)phenol",
            "KEGG: C15042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.36,
        "deltagerr": 1.29,
        "formula": "C12H10N2O",
        "id": "cpd10736",
        "inchikey": "KDLWVYJOFARPRV-DAFODLJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "4-(2-Pyrazinylethenyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.97",
        "pkb": "1:3:0.80;1:6:-1.61;1:15:-6.45",
        "smiles": "Oc1ccc(/C=C/c2cnccn2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[2-(4-Pyridinyl)-1-butenyl]phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-(4-Pyridinyl)-1-butenyl]phenol",
            "KEGG: C15043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 192.55,
        "deltagerr": 1.28,
        "formula": "C15H15NO",
        "id": "cpd10737",
        "inchikey": "BHNJIESAHPLLFU-VAWYXSNFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "2-[2-(4-Pyridinyl)-1-butenyl]phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.30",
        "pkb": "1:2:5.16;1:15:-6.04",
        "smiles": "CC/C(=C\\c1ccccc1O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol; 4-[1-[(2,3-Dimethoxyphenyl)methylene]propyl]pyridine",
            "KEGG: C15044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.94,
        "deltagerr": 2.21,
        "formula": "C17H19NO2",
        "id": "cpd10738",
        "inchikey": "YXWFEYDSRHCXBA-OUKQBFOZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:5.16;1:15:-5.34;1:18:-4.61",
        "smiles": "CC/C(=C\\c1cccc(OC)c1OC)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol; 4-[1-[(4-Chlorophenyl)methylene]propyl]pyridine",
            "KEGG: C15045"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 227.56,
        "deltagerr": 1.29,
        "formula": "C15H14ClN",
        "id": "cpd10739",
        "inchikey": "AOAIMWZHKDELLZ-ACCUITESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:5.17",
        "smiles": "CC/C(=C\\c1ccc(Cl)cc1)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregna-5,16,20-triene-3beta,20-diol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pregna-5,16,20-triene-3beta,20-diol diacetate",
            "KEGG: C15046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.01,
        "deltagerr": 6.92,
        "formula": "C25H34O4",
        "id": "cpd10740",
        "inchikey": "WVWYUFYNHHQVFI-ABVATSDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Pregna-5,16,20-triene-3beta,20-diol diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-6.77;1:29:-7.38",
        "smiles": "C=C(OC(C)=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol",
            "KEGG: C15047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.02,
        "deltagerr": 7.23,
        "formula": "C21H36O2",
        "id": "cpd10741",
        "inchikey": "AUJYFVLNTWWEIM-NDUYDNQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.97;1:21:14.34",
        "pkb": "1:20:-2.91;1:21:-2.99",
        "smiles": "C[C@]1(O)C[C@@]2(C)[C@@H](CC[C@]2(C)O)[C@@H]2CC[C@H]3CCCC[C@]3(C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one",
            "KEGG: C15048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.94,
        "deltagerr": 2.54,
        "formula": "C16H11NO4",
        "id": "cpd10742",
        "inchikey": "XUCYZNVGWPYGKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-8.05;1:15:-7.08;1:20:4.33",
        "smiles": "CC(=O)Oc1ccc2cc(-c3cccnc3)c(=O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Butyl-3-(4-hydroxybenzoyl)benzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone; 2-Butyl-3-(4-hydroxybenzoyl)benzofuran",
            "KEGG: C15049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.06,
        "deltagerr": 2.23,
        "formula": "C19H18O3",
        "id": "cpd10743",
        "inchikey": "ZHGKQUXXASLVQQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "2-Butyl-3-(4-hydroxybenzoyl)benzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.80",
        "pkb": "1:7:-2.98;1:10:-7.86;1:20:-6.93",
        "smiles": "CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate; 4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate",
            "KEGG: C15050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.82,
        "deltagerr": 2.33,
        "formula": "C23H24O5",
        "id": "cpd10744",
        "inchikey": "MYPFOICOYSUJOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.92;1:24:-7.45;1:28:-6.85",
        "smiles": "CCC1=C(c2ccc(OC(C)=O)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one; 7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin",
            "KEGG: C15051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.65,
        "deltagerr": 2.35,
        "formula": "C19H18O4",
        "id": "cpd10745",
        "inchikey": "FEMYLSRAIUUCNB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:7.23",
        "pkb": "1:11:-7.71;1:19:-4.83;1:23:-7.12",
        "smiles": "CCCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one; 7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin",
            "KEGG: C15052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.89,
        "deltagerr": 2.34,
        "formula": "C17H14O4",
        "id": "cpd10746",
        "inchikey": "MJQHCKOMFMGCQG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.24",
        "pkb": "1:18:-7.12;1:19:-7.71;1:20:-4.83",
        "smiles": "COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate",
            "KEGG: C15053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.9,
        "deltagerr": 2.18,
        "formula": "C23H26O4",
        "id": "cpd10747",
        "inchikey": "NSETTWBXUXKUOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.18;1:19:-4.57;1:24:-7.16",
        "smiles": "CCCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol",
            "KEGG: C15054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.34,
        "deltagerr": 2.28,
        "formula": "C20H22O3",
        "id": "cpd10748",
        "inchikey": "YHXWLHMIDZAYPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.95",
        "pkb": "1:6:-5.18;1:11:-6.20;1:20:-4.57",
        "smiles": "CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate",
            "KEGG: C15055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.74,
        "deltagerr": 2.16,
        "formula": "C22H24O4",
        "id": "cpd10749",
        "inchikey": "HZTLJZSOMGPVTM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.18;1:19:-4.57;1:24:-7.16",
        "smiles": "CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate",
            "KEGG: C15056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.43,
        "deltagerr": 2.18,
        "formula": "C20H19FO3",
        "id": "cpd10750",
        "inchikey": "HAPOCDJXLNLUQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.92;1:24:-7.15",
        "smiles": "CC(=O)Oc1ccc2c(c1)OC(C)(C)C(c1ccc(F)cc1)=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate",
            "KEGG: C15057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.24,
        "deltagerr": 6.87,
        "formula": "C24H36O3",
        "id": "cpd10751",
        "inchikey": "NULCEDVSYYAIBD-CGRIZKAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-4.77;1:27:-7.04",
        "smiles": "CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methyl-5alpha-androstane-3beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Methyl-5alpha-androstane-3beta,17beta-diol",
            "KEGG: C15058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.37,
        "deltagerr": 7.14,
        "formula": "C20H34O2",
        "id": "cpd10752",
        "inchikey": "GKHMLMUXODLNKN-CWXOLEPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2alpha-Methyl-5alpha-androstane-3beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.89;1:21:19.38",
        "pkb": "1:20:-1.30;1:21:-0.68",
        "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate",
            "KEGG: C15059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.59,
        "deltagerr": 2.15,
        "formula": "C21H22O4",
        "id": "cpd10753",
        "inchikey": "FBKRESBGJGGEEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.18;1:19:-4.57;1:24:-7.16",
        "smiles": "COc1ccc(C2=C(C)c3ccc(OC(C)=O)cc3OC2(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran",
            "KEGG: C15060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.51,
        "deltagerr": 2.4,
        "formula": "C20H22O3",
        "id": "cpd10754",
        "inchikey": "PNVONQDZKVXBHJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.36;1:11:-4.87;1:19:-4.38",
        "smiles": "COc1ccc(C2=C(C)c3ccc(OC)cc3OC2(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate",
            "KEGG: C15061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 264.54,
        "deltagerr": 2.27,
        "formula": "C27H34O4",
        "id": "cpd10755",
        "inchikey": "CETLNFWQTHLCEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.18;1:19:-4.57;1:24:-7.16",
        "smiles": "CCCCC1(CCCC)Oc2cc(OC(C)=O)ccc2C(C)=C1c1ccc(OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile",
            "KEGG: C15062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.94,
        "deltagerr": 6.57,
        "formula": "C20H25NO2",
        "id": "cpd10756",
        "inchikey": "JLKBXDGMZFCRPY-SWBPCFCJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.87",
        "pkb": "1:19:-4.17;1:20:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol",
            "KEGG: C15063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.23,
        "deltagerr": 4.62,
        "formula": "C20H24O2",
        "id": "cpd10757",
        "inchikey": "GCSVNNSSUFCOCR-PMACEKPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.74",
        "pkb": "1:20:-0.73;1:21:-4.82",
        "smiles": "COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CCC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-(Hydroxymethyl)androst-4-en-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-(Hydroxymethyl)androst-4-en-3-one acetate",
            "KEGG: C15064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.82,
        "deltagerr": 6.89,
        "formula": "C22H32O3",
        "id": "cpd10758",
        "inchikey": "BZOKWUURHSTMML-UFMPMKONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "17beta-(Hydroxymethyl)androst-4-en-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52",
        "pkb": "1:20:-4.81;1:25:-7.00",
        "smiles": "CC(=O)OC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione",
            "KEGG: C15065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27FO3",
        "id": "cpd10759",
        "inchikey": "MCAHIIQBOBRLHG-KWQGSUNZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.04;1:19:19.42;1:24:13.66",
        "pkb": "1:22:-5.16;1:23:-7.36;1:24:-3.39",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene",
            "KEGG: C15066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.38,
        "deltagerr": 10.79,
        "formula": "C24H24O2",
        "id": "cpd10760",
        "inchikey": "LCTYVHULSYWGNJ-WCWDXBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-4.60;1:20:-5.20",
        "smiles": "C#CCOc1ccc(/C(CC)=C(\\CC)c2ccc(OCC#C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol; 4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol",
            "KEGG: C15067"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 50.18,
        "deltagerr": 2.81,
        "formula": "C26H31ClNO2",
        "id": "cpd10761",
        "inchikey": "JGLROVOJKXIJKB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.28",
        "pkb": "1:10:-3.55;1:17:-7.17;1:25:9.32",
        "smiles": "CC[NH+](CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate",
            "KEGG: C15068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -115.34,
        "deltagerr": 7.07,
        "formula": "C20H28O4",
        "id": "cpd10762",
        "inchikey": "NJHXENDODLZLSB-SHUFMVBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-6.59;1:24:-7.22",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-(Butane-1,1-diyl)diphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Bis(4-hydroxyphenyl)butane; 4,4'-(Butane-1,1-diyl)diphenol",
            "KEGG: C15069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.66,
        "deltagerr": 1.38,
        "formula": "C16H18O2",
        "id": "cpd10763",
        "inchikey": "GXDIDDARPBFKNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "4,4'-(Butane-1,1-diyl)diphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.80;1:15:10.41",
        "pkb": "1:14:-5.46;1:15:-5.46",
        "smiles": "CCCC(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one",
            "KEGG: C15070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.79,
        "deltagerr": 4.71,
        "formula": "C20H30O2",
        "id": "cpd10764",
        "inchikey": "LNILKVZKBQKVRH-HCHYHSJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:16.17",
        "pkb": "1:19:-7.44;1:20:-0.53",
        "smiles": "CC1CC(=O)CC2=C1[C@H]1CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione",
            "KEGG: C15071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31FO3",
        "id": "cpd10765",
        "inchikey": "QGTYZUYXCSOOSC-RENSIRAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:19.01;1:20:19.63;1:21:13.02",
        "pkb": "1:21:-3.66;1:23:-7.68;1:24:-7.08",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one",
            "KEGG: C15072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O3",
        "id": "cpd10766",
        "inchikey": "JGXKJMMMNKXSBZ-DTQPDNRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.46;1:22:19.38",
        "pkb": "1:20:-6.16;1:21:-4.18;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Chloroethynylestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Chloroethynylestradiol; 21-Chloro-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol",
            "KEGG: C15073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23ClO2",
        "id": "cpd10767",
        "inchikey": "RGENIWJSHAAOMP-SWBPCFCJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "17alpha-Chloroethynylestradiol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.32;1:20:12.59",
        "pkb": "1:19:-5.45;1:20:-3.85",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one",
            "KEGG: C15074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27FO2",
        "id": "cpd10768",
        "inchikey": "WTVJTKJVHNWXNR-IAMXYGRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:22:13.48",
        "pkb": "1:20:-4.82;1:22:-3.46",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluoro-1-(4-hydroxyphenyl)-1-propanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Fluoro-1-(4-hydroxyphenyl)-1-propanone",
            "KEGG: C15075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9FO2",
        "id": "cpd10769",
        "inchikey": "LDIFLNKCBMJTKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "3-Fluoro-1-(4-hydroxyphenyl)-1-propanone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.77;1:9:15.75",
        "pkb": "1:8:-6.93;1:10:-7.47",
        "smiles": "O=C(CCF)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6,7,4'-Tetramethoxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one; 5,6,7,4'-Tetramethoxyisoflavone",
            "KEGG: C15076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.92,
        "deltagerr": 2.97,
        "formula": "C19H18O6",
        "id": "cpd10770",
        "inchikey": "OVIIKCVNNUKDMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "5,6,7,4'-Tetramethoxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.43;1:11:-4.72;1:12:-5.88;1:13:-5.07;1:14:-8.42;1:24:-4.28",
        "smiles": "COc1ccc(-c2coc3cc(OC)c(OC)c(OC)c3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(Phenylsulfonyl)acrylophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one; 3-(Phenylsulfonyl)acrylophenone",
            "KEGG: C15077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12O3S",
        "id": "cpd10771",
        "inchikey": "KPWYLVJFIPLFCW-VAWYXSNFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "3-(Phenylsulfonyl)acrylophenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-7.39",
        "smiles": "O=C(/C=C/S(=O)(=O)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one; 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime",
            "KEGG: C15078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.83,
        "deltagerr": 5.76,
        "formula": "C19H23NO3",
        "id": "cpd10772",
        "inchikey": "CZHINTJOYWQKED-JQQXAHOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:11.99",
        "pkb": "1:20:-7.48;1:21:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione",
            "KEGG: C15079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27FO3",
        "id": "cpd10773",
        "inchikey": "WHFHAAOGZDECTE-OLGWUGKESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.10;1:20:19.67;1:25:13.65",
        "pkb": "1:23:-5.32;1:24:-4.71;1:25:-3.39",
        "smiles": "CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone",
            "KEGG: C15080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.41,
        "deltagerr": 4.53,
        "formula": "C26H26O7",
        "id": "cpd10774",
        "inchikey": "JDAWPQNOYYGXEG-NTCAYCPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.28",
        "pkb": "1:11:-7.70;1:17:-5.38;1:18:-4.68;1:19:-5.84;1:20:-5.02;1:21:-5.79;1:22:-4.25",
        "smiles": "COc1c(O)c(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c(OC)c(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester; trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester",
            "KEGG: C15081"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -33.16,
        "deltagerr": 2.35,
        "formula": "C17H24NO3",
        "id": "cpd10775",
        "inchikey": "GVIQKSWGRJBTDB-BBRMVZONSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:8.01;1:17:-7.52;1:18:-5.35",
        "smiles": "CCOC(=O)[C@H]1CC[C@H]2c3ccc(OC)cc3CC[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(1-Ethyl-2-phenylbutyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-Ethyl-2-phenylbutyl)phenol",
            "KEGG: C15082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 239.75,
        "deltagerr": 1.32,
        "formula": "C18H22O",
        "id": "cpd10776",
        "inchikey": "DCPFFPJQACSWPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "4-(1-Ethyl-2-phenylbutyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.23",
        "pkb": "1:17:-5.45",
        "smiles": "CCC(c1ccccc1)C(CC)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene",
            "KEGG: C15083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.95,
        "deltagerr": 0.99,
        "formula": "C14H10Cl2",
        "id": "cpd10777",
        "inchikey": "BGXXQIDDCWYHIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(c1ccc(Cl)cc1)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile",
            "KEGG: C15084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.93,
        "deltagerr": 5.51,
        "formula": "C20H14N2",
        "id": "cpd10778",
        "inchikey": "BPTNSIACWODWNA-ZZEZOPTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:3.49",
        "smiles": "N#C/C(=C(\\c1ccccc1)c1ccccn1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methyl-18-norandrosta-4,13(17)-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methyl-18-norandrosta-4,13(17)-dien-3-one",
            "KEGG: C15085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.96,
        "deltagerr": 4.7,
        "formula": "C19H26O",
        "id": "cpd10779",
        "inchikey": "VBXVNLLGCLHXDG-XWSJACJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "17-Methyl-18-norandrosta-4,13(17)-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.50",
        "pkb": "1:19:-4.82",
        "smiles": "CC1=C2CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime",
            "KEGG: C15086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.31,
        "deltagerr": 8.6,
        "formula": "C21H24N2O3",
        "id": "cpd10780",
        "inchikey": "LHJLDYOKYNLKHZ-UBPZBWGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime",
        "notes": [
            "GC"
        ],
        "pka": "1:25:10.90;1:26:12.92",
        "pkb": "1:20:-5.14;1:21:-4.54",
        "smiles": "C=CCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=N/O)/C(=N/O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime",
            "KEGG: C15087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.9,
        "deltagerr": 5.5,
        "formula": "C18H19NO3",
        "id": "cpd10781",
        "inchikey": "MEBIIZZKMNMOCQ-LDKZRRNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.41;1:22:12.01",
        "pkb": "1:19:-7.57;1:21:-5.97",
        "smiles": "C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1C/C(=N\\O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluorotestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate; 4-Fluorotestosterone propionate",
            "KEGG: C15088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd10782",
        "inchikey": "LUKFSWINVWQMNF-DXODLALXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "4-Fluorotestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:19.94",
        "pkb": "1:20:-7.59;1:26:-6.90",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid",
            "KEGG: C15089"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 49.27,
        "deltagerr": 1.43,
        "formula": "C15H14NO4",
        "id": "cpd10783",
        "inchikey": "DUZPHOXXWYWLFE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.10",
        "pkb": "1:10:-3.16;1:19:-4.84",
        "smiles": "COc1cccc(CCn2cc(C(=O)[O-])ccc2=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone",
            "KEGG: C15090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.85,
        "deltagerr": 9.72,
        "formula": "C22H28O3",
        "id": "cpd10784",
        "inchikey": "XFDFDWJXWMKQGW-WNHSNXHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.39",
        "pkb": "1:20:-5.00;1:25:-7.06",
        "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione",
            "KEGG: C15091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO3",
        "id": "cpd10785",
        "inchikey": "ROEQORMRPIEYSE-FXZCQDAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.06;1:13:19.47;1:23:14.55",
        "pkb": "1:21:-5.21;1:22:-8.28;1:23:-2.99",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC(=O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3- one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3- one; 9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3-one",
            "KEGG: C15092"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27FO3",
        "id": "cpd10786",
        "inchikey": "KRJYQZVCFICBNU-NBLXTBOZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3- one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.98;1:22:13.58;1:23:14.55",
        "pkb": "1:21:-5.54;1:22:-3.39;1:23:-3.02",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Fluoroandrost-5-en-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Fluoroandrost-5-en-17beta-ol",
            "KEGG: C15093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29FO",
        "id": "cpd10787",
        "inchikey": "KJOGOLSOEXXZDR-LOVVWNRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "3beta-Fluoroandrost-5-en-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GYKI 52895",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5- yl)benzenamine; 4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine; GYKI 52895",
            "KEGG: C15094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.54,
        "deltagerr": 1.96,
        "formula": "C17H17N3O2",
        "id": "cpd10788",
        "inchikey": "AQTITSBNGSVQNZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "GYKI 52895",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:3.73;1:12:-6.11;1:14:-5.23;1:22:2.52",
        "smiles": "CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumestrol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,9-Diacetoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one; Coumestrol diacetate",
            "KEGG: C15095"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.04,
        "deltagerr": 3.54,
        "formula": "C19H12O7",
        "id": "cpd10789",
        "inchikey": "AHOLUZZXIVWXQQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Coumestrol diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-3.10;1:10:-7.73;1:23:-6.77;1:26:-7.25",
        "smiles": "CC(=O)Oc1ccc2c(c1)oc(=O)c1c3ccc(OC(C)=O)cc3oc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GV 150013X",
        "abstract_compound": null,
        "aliases": [
            "Name: GV 150013X; N-Phenyl-N'-[(3R)-2,3,4,5-tetrahydro-2,4-dioxo-1-phenyl-5- (tricyclo[3.3.1.13,7]dec-1-ylmethyl)-1H-1,5-benzodiazepin-3-yl]urea; N-Phenyl-N'-[(3R)-2,3,4,5-tetrahydro-2,4-dioxo-1-phenyl-5-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-1H-1,5-benzodiazepin-3-yl]urea",
            "KEGG: C15096"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H33N4O3",
        "id": "cpd10790",
        "inchikey": "CFTCHPATYHJUNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "GV 150013X",
        "notes": [
            "GC"
        ],
        "pka": "1:6:5.13;1:20:13.32;1:22:19.97",
        "pkb": "1:13:-8.72;1:24:-4.32",
        "smiles": "O=C(Nc1ccccc1)N[C-]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androst-5-ene-3beta,17beta,19-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: Androst-5-ene-3beta,17beta,19-triol",
            "KEGG: C15097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.23,
        "deltagerr": 6.88,
        "formula": "C19H30O3",
        "id": "cpd10791",
        "inchikey": "KPTQFNUKAKVGSS-ACJJDMNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Androst-5-ene-3beta,17beta,19-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20;1:21:19.38;1:22:19.13",
        "pkb": "1:20:-1.63;1:21:-0.57;1:22:-1.08",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Fluoro-11beta-hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Fluoro-11beta-hydroxypregn-4-ene-3,20-dione; 21-Fluoro-11beta-hydroxyprogesterone",
            "KEGG: C15098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO3",
        "id": "cpd10792",
        "inchikey": "UXQRVGWQURFJGJ-HJTSIMOOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "21-Fluoro-11beta-hydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.50;1:20:16.32",
        "pkb": "1:22:-4.85;1:23:-8.06;1:25:-0.26",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha,17alpha-Dimethyldihydrotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one; 2alpha,17alpha-Dimethyldihydrotestosterone; Methasterone; Superdrol; methasteron; methasterone",
            "KEGG: C15099",
            "MetaCyc: CPD-15552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.13,
        "deltagerr": 7.13,
        "formula": "C21H34O2",
        "id": "cpd10793",
        "inchikey": "QCWCXSMWLJFBNM-FOVYBZIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "2alpha,17alpha-Dimethyldihydrotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.41;1:21:-0.53",
        "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',6-Dihydroxy-5,7-dimethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',6-Dihydroxy-5,7-dimethoxyflavone; 6-Hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one",
            "KEGG: C15100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.22,
        "deltagerr": 2.59,
        "formula": "C17H14O6",
        "id": "cpd10794",
        "inchikey": "NFSSFGJGSUAWLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "4',6-Dihydroxy-5,7-dimethoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.57;1:19:9.25",
        "pkb": "1:6:-5.67;1:17:-6.39;1:18:-4.57;1:19:-5.41;1:20:-5.10;1:21:-8.15",
        "smiles": "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methyl-5-alpha-androst-2-en-17-beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methyl-5-alpha-androst-2-en-17-beta-ol",
            "KEGG: C15101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.3,
        "deltagerr": 7.14,
        "formula": "C20H32O",
        "id": "cpd10795",
        "inchikey": "FRVHJVATKMIOPQ-PAPWGAKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "17-Methyl-5-alpha-androst-2-en-17-beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-0.53",
        "smiles": "C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid",
            "KEGG: C15102"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.6,
        "deltagerr": 2.12,
        "formula": "C11H9O3",
        "id": "cpd10796",
        "inchikey": "KTWAOLHYZNAOLN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.44;1:13:3.88",
        "pkb": "1:14:-7.47",
        "smiles": "O=C1CCC(C(=O)[O-])c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha,17beta-Dihydroxy-1,4-androstadien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,17beta-Dihydroxy-1,4-androstadien-3-one",
            "KEGG: C15103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.82,
        "deltagerr": 6.77,
        "formula": "C19H26O3",
        "id": "cpd10797",
        "inchikey": "XBDIPICFPCBNBB-RUOITVIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "11alpha,17beta-Dihydroxy-1,4-androstadien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.40;1:21:15.11;1:22:14.48",
        "pkb": "1:20:-5.04;1:21:-2.85;1:22:-2.93",
        "smiles": "C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LY-202769",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-[3-(1-methylethoxy)phenyl]- 4(3H)-quinazolinone; 2-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-[3-(1-methylethoxy)phenyl]-4(3H)-quinazolinone; LY-202769",
            "KEGG: C15104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 308.71,
        "deltagerr": 2.3,
        "formula": "C27H24ClN3O2",
        "id": "cpd10798",
        "inchikey": "DWDPCGQQNLAFEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "LY-202769",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:17.13",
        "pkb": "1:10:1.14;1:18:-5.00",
        "smiles": "CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccc(Cl)cc34)nc3ccccc3c2=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione",
            "KEGG: C15105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23FO4",
        "id": "cpd10799",
        "inchikey": "IASWIBHERBRGSC-MCRQTLMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.91;1:13:18.74;1:24:13.38",
        "pkb": "1:21:-5.12;1:22:-8.54;1:23:-7.87;1:24:-3.51",
        "smiles": "C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime",
            "KEGG: C15106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.4,
        "deltagerr": 9.61,
        "formula": "C22H34N2O2",
        "id": "cpd10800",
        "inchikey": "LPFFRMGUWCHBIL-YMTOYBDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:11.52;1:26:10.54",
        "pkb": "1:23:2.89;1:24:3.55",
        "smiles": "C[C@@H](/C=N/O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxyestra-1,3,5(10),16-tetraene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxyestra-1,3,5(10),16-tetraene",
            "KEGG: C15107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.51,
        "deltagerr": 4.3,
        "formula": "C19H24O",
        "id": "cpd10801",
        "inchikey": "HDBRXSVHQAGDAZ-YRXWBPOGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "3-Methoxyestra-1,3,5(10),16-tetraene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha,17alpha-Dimethyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-6alpha,17-dimethylandrost-4-en-3-one; 6alpha,17alpha-Dimethyltestosterone",
            "KEGG: C15108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.3,
        "deltagerr": 6.83,
        "formula": "C21H32O2",
        "id": "cpd10802",
        "inchikey": "VIOHBAKRYSSFFE-YQVBJQERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "6alpha,17alpha-Dimethyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43",
        "pkb": "1:20:-4.91;1:21:-0.53",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gardenin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4- one; 5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one; 5-Hydroxy-4',6,7,8-tetramethoxyflavone; 5-hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one; 5-hydroxy-4',6,7,8-tetramethoxyflavone; Demethyltangeretin; Gardenin B; demethyltangeretin; gardenin B",
            "KEGG: C15109",
            "MetaCyc: CPD-15474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.4,
        "deltagerr": 3.12,
        "formula": "C19H18O7",
        "id": "cpd10803",
        "inchikey": "LXEVSYZNYDZSOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Gardenin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:8.46",
        "pkb": "1:6:-5.92;1:17:-4.30;1:18:-5.46;1:19:-4.74;1:20:-5.49;1:21:-8.17;1:23:-5.10",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone; 6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone",
            "KEGG: C15110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.85,
        "deltagerr": 2.23,
        "formula": "C16H12O4",
        "id": "cpd10804",
        "inchikey": "PMGWXIYBUNWUGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.65;1:17:9.30;1:19:15.09",
        "pkb": "1:5:-2.97;1:14:-5.93;1:17:-5.56;1:20:-7.92",
        "smiles": "CC(=O)c1c(-c2ccc(O)cc2)oc2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[2-(4-Hydroxyphenyl)-1-benzofuran-3-yl]ethanone; 2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone",
            "KEGG: C15111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.37,
        "deltagerr": 2.17,
        "formula": "C16H12O3",
        "id": "cpd10805",
        "inchikey": "CUTLWGKWIWWQBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.84;1:18:15.01",
        "pkb": "1:5:-3.03;1:14:-5.93;1:19:-7.92",
        "smiles": "CC(=O)c1c(-c2ccc(O)cc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate",
            "KEGG: C15112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30F2O3",
        "id": "cpd10806",
        "inchikey": "DKDJANJTCFHPPK-KUJXMBTLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.25",
        "pkb": "1:20:-8.89;1:26:-7.03",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one",
            "KEGG: C15113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31FO3",
        "id": "cpd10807",
        "inchikey": "ZVKKSLFHXTYQQE-BEEPJJAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.10;1:22:13.60;1:23:14.62",
        "pkb": "1:21:-5.16;1:22:-3.39;1:23:-2.99",
        "smiles": "CC1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)C[C@H](O)[C@@]12F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one; 3-Methoxy-5,19-cyclo-5,10-secoandrosta-1(10),2,4-trien-17-one",
            "KEGG: C15114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O2",
        "id": "cpd10808",
        "inchikey": "FBRCEPPRCFBOKU-XSYGEPLQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-7.48;1:21:-4.78",
        "smiles": "COC1=CC=C2CC(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxy-6alpha,11-dimethylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxy-6alpha,11-dimethylpregn-4-ene-3,20-dione; 11beta-Hydroxy-6alpha,11-dimethylprogesterone",
            "KEGG: C15115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.69,
        "deltagerr": 6.79,
        "formula": "C23H34O3",
        "id": "cpd10809",
        "inchikey": "NVFLFMSIUUPFBG-XMYKTDNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "11beta-Hydroxy-6alpha,11-dimethylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.36;1:20:19.44",
        "pkb": "1:22:-4.94;1:23:-7.36;1:24:0.06",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Methylpregn-4-ene-3,20-dione; 2alpha-Methylprogesterone",
            "KEGG: C15116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.53,
        "deltagerr": 6.83,
        "formula": "C22H32O2",
        "id": "cpd10810",
        "inchikey": "SGQKAJDGWMDIOH-YJIAGASKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "2alpha-Methylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.46;1:20:19.46",
        "pkb": "1:22:-4.89;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol",
            "KEGG: C15117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.61,
        "deltagerr": 4.35,
        "formula": "C21H30O",
        "id": "cpd10811",
        "inchikey": "VOJSXGZKQUZFCX-MJCUULBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:-0.27",
        "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C)ccc4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',5,6,7-Tetramethoxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4- one; 2,3-Dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one; 4',5,6,7-Tetramethoxyflavanone",
            "KEGG: C15118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.39,
        "deltagerr": 3.6,
        "formula": "C19H20O6",
        "id": "cpd10812",
        "inchikey": "AENXIAWIJGWYCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "4',5,6,7-Tetramethoxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.30",
        "pkb": "1:6:-4.65;1:17:-4.22;1:18:-4.98;1:19:-5.32;1:20:-5.77;1:21:-8.03",
        "smiles": "COc1ccc(C2CC(=O)c3c(cc(OC)c(OC)c3OC)O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "B-Norcholest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: B-Norcholest-4-en-3-one",
            "KEGG: C15119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.4,
        "deltagerr": 6.83,
        "formula": "C26H42O",
        "id": "cpd10813",
        "inchikey": "GLUQJSAOAFURSM-GHSKVMHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "B-Norcholest-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:18.55",
        "pkb": "1:24:-4.84",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid",
            "KEGG: C15120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 85.47,
        "deltagerr": 1.6,
        "formula": "C15H12NO3",
        "id": "cpd10814",
        "inchikey": "GLTRDQKNZSPRHQ-UVTDQMKNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.62",
        "pkb": "1:2:5.19;1:18:-4.83",
        "smiles": "COc1ccc(/C(=C/c2ccncc2)C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile",
            "KEGG: C15121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.42,
        "deltagerr": 5.29,
        "formula": "C15H12N2O",
        "id": "cpd10815",
        "inchikey": "CJMIMAFVXQSAKG-JLHYYAGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:4.23;1:15:-4.83",
        "smiles": "COc1ccc(/C(C#N)=C/c2ccccn2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid",
            "KEGG: C15122"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 105.12,
        "deltagerr": 1.66,
        "formula": "C16H14NO3",
        "id": "cpd10816",
        "inchikey": "DXKRVBFWTXQSNQ-GDNBJRDFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.72",
        "pkb": "1:6:5.28;1:18:-4.83",
        "smiles": "COc1ccc(/C(=C/c2cccc(C)n2)C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-Dichloro-2,2-diphenylethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloro-2,2-diphenylethane",
            "KEGG: C15123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.43,
        "deltagerr": 1.39,
        "formula": "C14H12Cl2",
        "id": "cpd10817",
        "inchikey": "FVMUDWLRSAABPN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "1,1-Dichloro-2,2-diphenylethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)C(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one",
            "KEGG: C15124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.23,
        "deltagerr": 4.26,
        "formula": "C20H24O2",
        "id": "cpd10818",
        "inchikey": "CDCUHRTZLOKMFC-ICSRJNTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.48;1:21:-4.82",
        "smiles": "COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-N-phenylcyclohexanemethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Cyclohexylmethyl)-N-methylbenzenamine; N-Methyl-N-phenylcyclohexanemethylamine",
            "KEGG: C15125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 259.54,
        "deltagerr": 2.68,
        "formula": "C14H21N",
        "id": "cpd10819",
        "inchikey": "LXWDTQVXKREAHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "N-Methyl-N-phenylcyclohexanemethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:5.72",
        "smiles": "CN(CC1CCCCC1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one",
            "KEGG: C15126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.56,
        "deltagerr": 6.81,
        "formula": "C20H28O3",
        "id": "cpd10820",
        "inchikey": "LWCFGFNTFZFVOY-LUCRAQOWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.57;1:21:10.18",
        "pkb": "1:20:-6.80;1:21:-3.28;1:22:-0.53",
        "smiles": "C[C@]12C=C(O)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Fluoroprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoropregn-4-ene-3,20-dione; 6alpha-Fluoroprogesterone",
            "KEGG: C15127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO2",
        "id": "cpd10821",
        "inchikey": "UZROOFLUFHWOJQ-ADDDSGAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "6alpha-Fluoroprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.32;1:20:19.40",
        "pkb": "1:22:-6.20;1:23:-7.39",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol",
            "KEGG: C15128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.99,
        "deltagerr": 7.47,
        "formula": "C25H33NO",
        "id": "cpd10822",
        "inchikey": "XAPHYNIJAGNNNA-YFTOQCAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38;1:23:17.18",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5[nH]c6ccccc6c5C[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-3-deoxyestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-deoxyestradiol; Estra-1,3,5(10)-triene-2,17beta-diol",
            "KEGG: C15129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.54,
        "deltagerr": 4.33,
        "formula": "C18H24O2",
        "id": "cpd10823",
        "inchikey": "YEOSPIFUAAHCPK-YFUQURRKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2-Hydroxy-3-deoxyestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.36;1:20:19.38",
        "pkb": "1:19:-5.44;1:20:-0.88",
        "smiles": "C[C@]12CC[C@@H]3c4cc(O)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta,19-Epoxypregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta,19-Epoxypregn-4-ene-3,20-dione",
            "KEGG: C15130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28O3",
        "id": "cpd10824",
        "inchikey": "OPWRVUYZIIWQJW-WEEZVYGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "6beta,19-Epoxypregn-4-ene-3,20-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.73;1:20:19.13",
        "pkb": "1:22:-6.13;1:23:-7.38;1:24:-4.17",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dimethoxystilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dimethoxy-2-(2-phenylethenyl)benzene; 2,5-Dimethoxystilbene",
            "KEGG: C15131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.45,
        "deltagerr": 2.07,
        "formula": "C16H16O2",
        "id": "cpd10825",
        "inchikey": "KUPZMZKMMSWRSG-CMDGGOBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "2,5-Dimethoxystilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.52;1:17:-5.14",
        "smiles": "COc1ccc(OC)c(/C=C/c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione",
            "KEGG: C15132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.73,
        "deltagerr": 8.07,
        "formula": "C21H30O3",
        "id": "cpd10826",
        "inchikey": "ZUTUSHGUIOPVJS-UICWUCEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.46",
        "pkb": "1:22:-7.06;1:23:-7.66;1:24:-4.21",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H]3O[C@@H]3[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyl-4-aza-5-pregnene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methyl-4-aza-5-pregnene-3,20-dione",
            "KEGG: C15133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.02,
        "deltagerr": 6.85,
        "formula": "C21H31NO2",
        "id": "cpd10827",
        "inchikey": "HQWPPVLSHLFTDY-HGUQNLGYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "4-Methyl-4-aza-5-pregnene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:22:-4.10;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone",
            "KEGG: C15134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 134.05,
        "deltagerr": 3.76,
        "formula": "C15H18O2",
        "id": "cpd10828",
        "inchikey": "FHYIFXKLWBYONC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.38",
        "pkb": "1:16:-7.35;1:17:-5.44",
        "smiles": "O=C1CCC(C2CCc3cc(O)ccc3C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate",
            "KEGG: C15135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.64,
        "deltagerr": 6.88,
        "formula": "C21H28O4",
        "id": "cpd10829",
        "inchikey": "OJRZFJGEWPAMMR-JPRZGNOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.22;1:24:-6.71;1:25:-7.75",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C=O)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoandrololactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-D-homo-17a-oxa-5alpha-androstan-17-one; Isoandrololactone",
            "KEGG: C15136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.72,
        "deltagerr": 7.22,
        "formula": "C19H30O3",
        "id": "cpd10830",
        "inchikey": "SZKJPNYYJWKGMH-BECBKZTQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Isoandrololactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30",
        "pkb": "1:20:-1.36;1:22:-7.05",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3- one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3- one; 17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3-one",
            "KEGG: C15137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.36,
        "deltagerr": 7.13,
        "formula": "C21H34O3",
        "id": "cpd10831",
        "inchikey": "GGRVPLDBVRRQSR-NWIHUDFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3- one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.31",
        "pkb": "1:20:-7.46;1:21:-0.53;1:23:-2.66",
        "smiles": "C[C@]12C[C@@H](CO)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Methoxyandrost-5-ene-3beta,16beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Methoxyandrost-5-ene-3beta,16beta-diol",
            "KEGG: C15138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.19,
        "deltagerr": 6.84,
        "formula": "C20H32O3",
        "id": "cpd10832",
        "inchikey": "KQNNECHJCBGGIY-RGJFDMQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "17beta-Methoxyandrost-5-ene-3beta,16beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20;1:21:14.17",
        "pkb": "1:20:-1.40;1:21:-3.16;1:22:-4.15",
        "smiles": "CO[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate",
            "KEGG: C15139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.59,
        "deltagerr": 7.33,
        "formula": "C21H34O3",
        "id": "cpd10833",
        "inchikey": "WIXLMLSHJRVECU-YQUGOWONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-4.17;1:24:-7.00",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCCO[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol",
            "KEGG: C15140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32F2O",
        "id": "cpd10834",
        "inchikey": "CFOLMZDQBCZMCT-PHFHYRSDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-0.53",
        "smiles": "C[C@]12CCC(F)(F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Phenylmethyl)-N-methyl-2-pyridinamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Phenylmethyl)-N-methyl-2-pyridinamine",
            "KEGG: C15141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 220.87,
        "deltagerr": 2.15,
        "formula": "C13H14N2",
        "id": "cpd10835",
        "inchikey": "RVIFMDAMYNWNJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "N-(Phenylmethyl)-N-methyl-2-pyridinamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:6.43",
        "smiles": "CN(Cc1ccccc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol",
            "KEGG: C15142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.67,
        "deltagerr": 4.26,
        "formula": "C20H26O2",
        "id": "cpd10836",
        "inchikey": "NVNOGUBWHDSNGO-UFYCRDLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.84",
        "pkb": "1:20:-0.68;1:21:-4.82",
        "smiles": "COc1ccc2c(c1)CCC1=C2CC[C@]2(C)[C@@H](O)CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone",
            "KEGG: C15143"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.88,
        "deltagerr": 3.58,
        "formula": "C19H15I2O3",
        "id": "cpd10837",
        "inchikey": "PNFMEGSMKIHDFZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:5.61",
        "pkb": "1:7:-2.99;1:10:-7.88;1:20:-7.95",
        "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c([O-])c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one",
            "KEGG: C15144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.01,
        "deltagerr": 4.82,
        "formula": "C19H28O3",
        "id": "cpd10838",
        "inchikey": "BKSZWISEIVLVFV-LUMNHQOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.25;1:20:14.99;1:21:13.49",
        "pkb": "1:19:-4.73;1:20:-3.22;1:21:-3.40",
        "smiles": "C[C@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Bis[4-(acetyloxy)phenyl]3-hexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Bis(4-hydroxyphenyl)-3-hexanone diacetate; 4,4-Bis[4-(acetyloxy)phenyl]3-hexanone",
            "KEGG: C15145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.32,
        "deltagerr": 2.04,
        "formula": "C22H24O5",
        "id": "cpd10839",
        "inchikey": "IKCMGESKFZLMGO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "4,4-Bis[4-(acetyloxy)phenyl]3-hexanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-7.86;1:24:-6.78;1:27:-7.29",
        "smiles": "CCC(=O)C(CC)(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregna-4,16-diene-3,11,20-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: Pregna-4,16-diene-3,11,20-trione",
            "KEGG: C15146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.23,
        "deltagerr": 6.81,
        "formula": "C21H26O3",
        "id": "cpd10840",
        "inchikey": "IKTWAVWPFLQACH-RJQCYMMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Pregna-4,16-diene-3,11,20-trione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.40;1:20:19.62",
        "pkb": "1:22:-4.62;1:23:-5.23;1:24:-7.70",
        "smiles": "CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione",
            "KEGG: C15147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25FO3",
        "id": "cpd10841",
        "inchikey": "IZLVPOBNINIXJM-FETOPEPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione",
        "notes": [
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            "EQ"
        ],
        "pka": "1:9:17.97;1:23:13.63",
        "pkb": "1:21:-5.54;1:22:-7.54;1:23:-3.40",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione",
            "KEGG: C15148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29FO3",
        "id": "cpd10842",
        "inchikey": "WFZJPTGGAJQTCK-VMYXTEHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.98;1:13:19.95;1:20:19.21",
        "pkb": "1:23:-5.12;1:24:-7.32;1:25:-8.33",
        "smiles": "CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Acetamidoandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Acetamidoandrost-4-en-3-one",
            "KEGG: C15149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.34,
        "deltagerr": 6.91,
        "formula": "C21H31NO2",
        "id": "cpd10843",
        "inchikey": "SDLZQPJEYFVSOQ-PXQJOHHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "17beta-Acetamidoandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.53;1:21:15.97",
        "pkb": "1:20:-4.82;1:24:-0.92",
        "smiles": "CC(=O)N[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14-Hydroxyandrosta-1,4-diene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-Hydroxyandrosta-1,4-diene-3,17-dione",
            "KEGG: C15150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.41,
        "deltagerr": 9.46,
        "formula": "C19H24O3",
        "id": "cpd10844",
        "inchikey": "JPSFSZXAYMJGAK-BSWVEEBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "14-Hydroxyandrosta-1,4-diene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.39;1:20:13.99",
        "pkb": "1:20:-3.24;1:21:-5.00;1:22:-7.53",
        "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate",
            "KEGG: C15151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.2,
        "deltagerr": 5.28,
        "formula": "C19H26O4",
        "id": "cpd10845",
        "inchikey": "HLTJNNHJVDFQJM-XENJLOSESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-6.59;1:23:-7.22",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@@H]4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Difluoropregn-5-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Difluoropregn-5-ene-3,20-dione",
            "KEGG: C15152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28F2O2",
        "id": "cpd10846",
        "inchikey": "OTTUKNSDVUSPGW-WOEIGVFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "4,4-Difluoropregn-5-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:18.22;1:20:19.43",
        "pkb": "1:22:-8.90;1:23:-7.34",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta,5beta-Epoxypregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta,5beta-Epoxypregnane-3,20-dione",
            "KEGG: C15154"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O3",
        "id": "cpd10848",
        "inchikey": "AHUAGQAMTIBPDR-JFYOIKPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "4beta,5beta-Epoxypregnane-3,20-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:17:19.86;1:20:19.21",
        "pkb": "1:22:-8.19;1:23:-7.29;1:24:-4.29",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione",
            "KEGG: C15155"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31BrO3",
        "id": "cpd10849",
        "inchikey": "SQLIUCAXJYQFID-GAYBOGBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.32;1:20:19.41;1:25:13.91",
        "pkb": "1:23:-4.93;1:24:-7.36;1:25:-3.28",
        "smiles": "CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetyl-5alpha-androst-2-en-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetyl-5alpha-androst-2-en-17beta-ol",
            "KEGG: C15156"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.34,
        "deltagerr": 7.13,
        "formula": "C21H32O2",
        "id": "cpd10850",
        "inchikey": "WMGRPBXJTKDUHJ-BPSSIEEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3-Acetyl-5alpha-androst-2-en-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38;1:22:19.70",
        "pkb": "1:20:-0.88;1:23:-4.71",
        "smiles": "CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate",
            "KEGG: C15157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.55,
        "deltagerr": 7.21,
        "formula": "C23H36O4",
        "id": "cpd10851",
        "inchikey": "CQNXXURIGGLIOE-FTQGCKHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.38;1:26:17.90",
        "pkb": "1:21:-0.88;1:24:-6.98;1:27:-8.06",
        "smiles": "CC(=O)O[C@@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one",
            "KEGG: C15158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.81,
        "deltagerr": 8.92,
        "formula": "C21H30O2",
        "id": "cpd10852",
        "inchikey": "QDYCOIXEXYKTPX-DGWDJNBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one",
        "notes": [
            "GC"
        ],
        "pka": "1:22:16.51",
        "pkb": "1:20:-7.48;1:22:-2.14",
        "smiles": "C#C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha- androstan-17-oic acid, delta-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha- androstan-17-oic acid, delta-lactone; 3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone",
            "KEGG: C15159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.05,
        "deltagerr": 7.47,
        "formula": "C20H30O4",
        "id": "cpd10853",
        "inchikey": "LUCOQXWMBYAVDV-BADRVWPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha- androstan-17-oic acid, delta-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.30;1:24:8.61",
        "pkb": "1:3:-6.96;1:22:-1.36;1:24:-5.59",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/O)C(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol; 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol",
            "KEGG: C15160"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 268.62,
        "deltagerr": 3.04,
        "formula": "C25H32NO3",
        "id": "cpd10854",
        "inchikey": "KVMDJZAOBOVORV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:7.75",
        "pkb": "1:6:-5.59;1:18:-4.74;1:23:9.51;1:29:-6.78",
        "smiles": "CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(O)c(C[NH+]3CCCC3)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran- 8-methanol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran- 8-methanol diacetate; 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol diacetate",
            "KEGG: C15161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.05,
        "deltagerr": 2.45,
        "formula": "C25H28O6",
        "id": "cpd10855",
        "inchikey": "KHVACRWDPPJMQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran- 8-methanol diacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.18;1:22:-4.58;1:28:-7.39;1:31:-6.78",
        "smiles": "CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(OC(C)=O)c2COC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol; 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol",
            "KEGG: C15162"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 268.62,
        "deltagerr": 3.04,
        "formula": "C25H32NO3",
        "id": "cpd10856",
        "inchikey": "SBRIHEHOOSDSDU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:7.74",
        "pkb": "1:6:-5.79;1:18:-4.78;1:23:-6.78;1:25:9.25",
        "smiles": "CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(O)c2C[NH+]1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol",
            "KEGG: C15163"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 19.58,
        "deltagerr": 4.59,
        "formula": "C26H34NO2",
        "id": "cpd10857",
        "inchikey": "HKQCBICFBAZMCN-PUHDZGQXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.37;1:20:14.00",
        "pkb": "1:19:-5.45;1:20:-3.24;1:22:9.30",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C[NH2+]Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one",
            "KEGG: C15164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27FO3",
        "id": "cpd10858",
        "inchikey": "JKRMUSMTFMBPFM-HPLVRFQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.53;1:22:13.57;1:23:14.66",
        "pkb": "1:20:-4.84;1:22:-3.41;1:23:-2.97",
        "smiles": "C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one",
            "KEGG: C15165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25FO3",
        "id": "cpd10859",
        "inchikey": "SWCGYQXTFNYYSV-HPLVRFQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.40;1:22:13.56;1:23:14.65",
        "pkb": "1:20:-5.04;1:22:-3.41;1:23:-2.97",
        "smiles": "C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2alpha,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one; 5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate",
            "KEGG: C15166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31FO3",
        "id": "cpd10860",
        "inchikey": "WACIVNIHJKQSFP-LKIOEXHTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:17.61",
        "pkb": "1:20:-8.10;1:24:-6.97",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one",
            "KEGG: C15167"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.56,
        "deltagerr": 4.35,
        "formula": "C21H28O2",
        "id": "cpd10861",
        "inchikey": "ILVARFYPEVEZSJ-SSSFQFABSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.40",
        "pkb": "1:21:-7.36;1:22:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-(2-Ethyl-1-butenylidene)diphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Bis(4-hydroxyphenyl)-2-ethyl-1-butene; 4,4'-(2-Ethyl-1-butenylidene)diphenol",
            "KEGG: C15168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 187.51,
        "deltagerr": 1.65,
        "formula": "C18H20O2",
        "id": "cpd10862",
        "inchikey": "AWIVCGHUJHEQNV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "4,4'-(2-Ethyl-1-butenylidene)diphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.69;1:16:9.09",
        "pkb": "1:7:-5.96;1:16:-5.96",
        "smiles": "CCC(CC)=C(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Fluoroandrost-4-ene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-Fluoroandrost-4-ene-3,17-dione",
            "KEGG: C15169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25FO2",
        "id": "cpd10863",
        "inchikey": "WVGGMHNJNOYSMF-NBBHSKLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "16alpha-Fluoroandrost-4-ene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.57;1:16:17.44",
        "pkb": "1:20:-4.82;1:21:-8.18",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one",
            "KEGG: C15170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.64,
        "deltagerr": 4.12,
        "formula": "C20H28O",
        "id": "cpd10864",
        "inchikey": "HYLSPEVBFQROOR-TVKQPGBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.13",
        "pkb": "1:20:-4.73",
        "smiles": "CC[C@]1(C)CCC2=C1CC[C@@H]1[C@H]3CCC(=O)C=C3CC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nandrolone benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyestr-4-en-3-one benzoate; Nandrolone benzoate",
            "KEGG: C15171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.6,
        "deltagerr": 4.98,
        "formula": "C25H30O3",
        "id": "cpd10865",
        "inchikey": "NZGKYNGOBSDZNY-YNFNDHOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Nandrolone benzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.25",
        "pkb": "1:19:-4.73;1:23:-6.90",
        "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Fluoro-11beta,17-dihydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione; 6alpha-Fluoro-11beta,17-dihydroxyprogesterone",
            "KEGG: C15172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO4",
        "id": "cpd10866",
        "inchikey": "AIFBIDNFLLKTLI-RSBWHNKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "6alpha-Fluoro-11beta,17-dihydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.48;1:20:18.46;1:25:14.75;1:26:12.69",
        "pkb": "1:22:-6.24;1:23:-7.96;1:25:-2.85;1:26:-3.81",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta-Hydroxy-20-oxopregn-5-en-16-yl)phosphonic acid monoethyl ester; 3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester",
            "KEGG: C15173"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -228.92,
        "deltagerr": 6.84,
        "formula": "C23H36O5P",
        "id": "cpd10867",
        "inchikey": "YTHYJGZYFUJIFJ-NIPOZLBPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.32;1:23:18.20;1:25:1.87",
        "pkb": "1:22:-7.38;1:23:-1.40",
        "smiles": "CCOP(=O)([O-])C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-(Carboxymethyl)estrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-(Carboxymethyl)estrone; Estra-1,3,5-(10)-trien-17-one-3-oxyacetic acid",
            "KEGG: C15174"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.16,
        "deltagerr": 4.34,
        "formula": "C20H23O4",
        "id": "cpd10868",
        "inchikey": "XSDCLHQDGODZPZ-WWNBULGVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "3-O-(Carboxymethyl)estrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:3.78",
        "pkb": "1:19:-7.48;1:20:-4.88",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OCC(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one",
            "KEGG: C15175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.79,
        "deltagerr": 6.86,
        "formula": "C20H31NO2",
        "id": "cpd10869",
        "inchikey": "PWVLZAWWMIOCEB-BAUWWDCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-0.53;1:23:-4.10",
        "smiles": "CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol",
            "KEGG: C15176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.14,
        "deltagerr": 7.08,
        "formula": "C20H32O2",
        "id": "cpd10870",
        "inchikey": "SJDLTXFILISTBP-DVEALZNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.29",
        "pkb": "1:20:-1.07;1:21:-0.38",
        "smiles": "C[C@]12[C@@H](O)C=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol",
            "KEGG: C15177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.82,
        "deltagerr": 7.38,
        "formula": "C21H29NO2",
        "id": "cpd10871",
        "inchikey": "NYIRPOUXYQWAQW-OBQKJFGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-0.60;1:23:0.31;1:24:-6.83",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone",
            "KEGG: C15178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N3O4",
        "id": "cpd10872",
        "inchikey": "JILHVDOZTJSMFJ-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.54",
        "pkb": "1:3:0.52;1:4:-6.92;1:7:-7.59;1:14:-2.56",
        "smiles": "O=[N+]([O-])c1ccc(/C=N/NCCO)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-Diphenyl-2-(4-methoxyphenyl)propene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Diphenyl-2-(4-methoxyphenyl)propene",
            "KEGG: C15179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 271.66,
        "deltagerr": 2.19,
        "formula": "C22H20O",
        "id": "cpd10873",
        "inchikey": "DRHOGPTXUWEFCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "1,1-Diphenyl-2-(4-methoxyphenyl)propene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:22:-4.82",
        "smiles": "COc1ccc(C(C)=C(c2ccccc2)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate",
            "KEGG: C15180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.16,
        "deltagerr": 6.95,
        "formula": "C24H34O4S",
        "id": "cpd10874",
        "inchikey": "AJPSTLTYGUDWEO-FHSUWLEUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-5.81;1:24:-9.58;1:28:-7.06",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(SC(C)=O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wortmannin",
        "abstract_compound": null,
        "aliases": [
            "Name: Wortmannin; wortmanin; wortmannin",
            "KEGG: C15181",
            "MetaCyc: CPD-11924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H24O8",
        "id": "cpd10875",
        "inchikey": "QDLHCMPXEPAAMD-QAIWCSMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Wortmannin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-3.19;1:20:-7.21;1:21:-8.47;1:22:-7.69;1:24:-4.17;1:30:-6.71",
        "smiles": "COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CCI 779",
        "abstract_compound": null,
        "aliases": [
            "Name: 42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin; CCI 779; Temsirolimus",
            "KEGG: C15182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -345.42,
        "deltagerr": 4.23,
        "formula": "C56H87NO16",
        "id": "cpd10876",
        "inchikey": "CBPNZQVSJQDFBE-FUXHJELOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1029.0,
        "name": "CCI 779",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.96;1:30:16.29;1:52:13.41;1:72:14.53;1:73:15.19",
        "pkb": "1:8:-3.01;1:18:-5.00;1:38:-4.47;1:46:-3.90;1:52:-3.48;1:72:-2.88;1:73:-2.88",
        "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AP 23573",
        "abstract_compound": null,
        "aliases": [
            "Name: 42-(Dimethylphosphinate)rapamycin; AP 23573; Deforolimus",
            "KEGG: C15183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H84NO14P",
        "id": "cpd10877",
        "inchikey": "BUROJSBIWGDYCN-GAUTUEMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 989.0,
        "name": "AP 23573",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.96;1:30:16.26;1:52:13.44",
        "pkb": "1:8:-2.98;1:18:-5.00;1:38:-4.19;1:46:-3.75;1:52:-3.48;1:55:-4.65",
        "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-6alpha-methylandrost-4-en-3-one; 6alpha-Methyltestosterone",
            "KEGG: C15184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.98,
        "deltagerr": 6.82,
        "formula": "C20H30O2",
        "id": "cpd10878",
        "inchikey": "QRHBXQAFGLVWFW-JQMFHEMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "6alpha-Methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43;1:21:19.38",
        "pkb": "1:20:-4.91;1:21:-0.88",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Deoxyprednisone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Deoxyprednisone acetate; 21-Acetyloxy-17-hydroxypregna-1,4-diene-3,20-dione",
            "KEGG: C15185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.38,
        "deltagerr": 6.84,
        "formula": "C23H30O5",
        "id": "cpd10879",
        "inchikey": "WVRZJAMAOJQSRN-JZTHCNPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "11-Deoxyprednisone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.39;1:20:16.25;1:28:12.62",
        "pkb": "1:22:-5.00;1:23:-8.64;1:27:-7.00;1:28:-3.84",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate; 5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate",
            "KEGG: C15186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.2,
        "deltagerr": 8.89,
        "formula": "C23H32O2",
        "id": "cpd10880",
        "inchikey": "SQRBBVVZRKZEPF-OWNQEUAMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:25:-7.05",
        "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,12beta-Epoxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,12beta-Epoxypregn-4-ene-3,20-dione; 11beta,12beta-Epoxyprogesterone",
            "KEGG: C15187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.9,
        "deltagerr": 7.65,
        "formula": "C21H28O3",
        "id": "cpd10881",
        "inchikey": "WHJDKVBASZLKNZ-LBZTYHDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "11beta,12beta-Epoxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.45;1:20:19.50",
        "pkb": "1:22:-4.93;1:23:-7.36;1:24:-4.12",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Nor-5alpha-pregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Nor-5alpha-pregnane-3,20-dione",
            "KEGG: C15188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.23,
        "deltagerr": 5.43,
        "formula": "C20H30O2",
        "id": "cpd10882",
        "inchikey": "DOIUYMHEABAPBH-VDMKTYGSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "19-Nor-5alpha-pregnane-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.40",
        "pkb": "1:21:-7.05;1:22:-7.66",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(p-Chlorophenyl)coumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-Chlorophenyl)-2H-1-benzopyran-2-one; 3-(p-Chlorophenyl)coumarin",
            "KEGG: C15189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.53,
        "deltagerr": 2.22,
        "formula": "C15H9ClO2",
        "id": "cpd10883",
        "inchikey": "BNYLKZRNTGQYAY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "3-(p-Chlorophenyl)coumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-7.09",
        "smiles": "O=c1oc2ccccc2cc1-c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12alpha-Methylpregna-4,9(11)-diene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-Methylpregna-4,9(11)-diene-3,20-dione",
            "KEGG: C15190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.85,
        "deltagerr": 6.74,
        "formula": "C22H30O2",
        "id": "cpd10884",
        "inchikey": "JPIUWRVPCMVEFM-JCLYDMDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "12alpha-Methylpregna-4,9(11)-diene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.22;1:20:19.43",
        "pkb": "1:22:-4.98;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=C[C@H](C)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone; 2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran",
            "KEGG: C15191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.49,
        "deltagerr": 2.23,
        "formula": "C18H16O3",
        "id": "cpd10885",
        "inchikey": "XAQBOJLRKOBRFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.80",
        "pkb": "1:7:-2.99;1:10:-7.87;1:19:-6.93",
        "smiles": "CC(C)c1oc2ccccc2c1C(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one",
            "KEGG: C15192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd10886",
        "inchikey": "BJYNFFFDYZKDTE-NPBKEMFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.14;1:22:14.56",
        "pkb": "1:20:-5.12;1:21:-4.17;1:22:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol",
            "KEGG: C15193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.36,
        "deltagerr": 2.24,
        "formula": "C18H18N2O2",
        "id": "cpd10887",
        "inchikey": "ODGRMKHYFIFZML-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.61;1:20:9.33",
        "pkb": "1:5:3.12;1:20:-5.61;1:21:-4.88",
        "smiles": "CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(11)-Dehydroandrostenedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9(11)-Dehydroandrostenedione; Androsta-4,9(11)-diene-3,17-dione",
            "KEGG: C15194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.95,
        "deltagerr": 6.79,
        "formula": "C19H24O2",
        "id": "cpd10888",
        "inchikey": "HJTUINCBGMVXOB-LNMJFAINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "9(11)-Dehydroandrostenedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.25",
        "pkb": "1:20:-4.98;1:21:-7.48",
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LY 294002",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one; LY 294002",
            "KEGG: C15195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.46,
        "deltagerr": 2.88,
        "formula": "C19H17NO3",
        "id": "cpd10889",
        "inchikey": "CZQHHVNHHHRRDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "LY 294002",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-5.67;1:17:-2.81;1:21:-4.22",
        "smiles": "O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone",
            "KEGG: C15196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.69,
        "deltagerr": 3.75,
        "formula": "C14H12O3",
        "id": "cpd10890",
        "inchikey": "IFADZYPDPVTFAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.92;1:16:7.86;1:17:9.37",
        "pkb": "1:15:-7.64;1:16:-5.78;1:17:-6.06",
        "smiles": "O=C1CCCc2cc3cccc(O)c3c(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Pyrazol-3-ylandrost-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol",
            "KEGG: C15197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.52,
        "deltagerr": 6.98,
        "formula": "C22H32N2O",
        "id": "cpd10891",
        "inchikey": "XUSSDKMAUSOQSK-SPHVDITISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "17beta-Pyrazol-3-ylandrost-5-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.20;1:23:15.12",
        "pkb": "1:20:-1.40;1:22:3.25",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc[nH]n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethyl-5alpha-androstane-3alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethyl-5alpha-androstane-3alpha,17beta-diol",
            "KEGG: C15198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.08,
        "deltagerr": 7.2,
        "formula": "C21H36O2",
        "id": "cpd10892",
        "inchikey": "LLYZBWQKINZAKR-UAMJIQGISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "3-Ethyl-5alpha-androstane-3alpha,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.70;1:21:19.38",
        "pkb": "1:20:-0.51;1:21:-1.12",
        "smiles": "CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ethynyl-5alpha-androstane-3beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ethynyl-5alpha-androstane-3beta,17beta-diol",
            "KEGG: C15199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.25,
        "deltagerr": 8.92,
        "formula": "C21H32O2",
        "id": "cpd10893",
        "inchikey": "FOCZFVYLRBKYGM-QKSWPAOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3-Ethynyl-5alpha-androstane-3beta,17beta-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:16.51;1:21:19.38",
        "pkb": "1:20:-2.14;1:21:-0.88",
        "smiles": "C#C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta,11beta-Epoxyandrost-4-ene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta,11beta-Epoxyandrost-4-ene-3,17-dione",
            "KEGG: C15200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O3",
        "id": "cpd10894",
        "inchikey": "RDZRMCWJXAYYAO-SMVSCOHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "9beta,11beta-Epoxyandrost-4-ene-3,17-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.13",
        "pkb": "1:20:-5.12;1:21:-7.48;1:22:-4.17",
        "smiles": "C[C@]12C[C@@H]3O[C@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Estrane-3alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Nor-5beta-androstane-3alpha,17beta-diol; 5beta-Estrane-3alpha,17beta-diol",
            "KEGG: C15201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.24,
        "deltagerr": 5.44,
        "formula": "C18H30O2",
        "id": "cpd10895",
        "inchikey": "QNKATSBSLLYTMH-QPZWGXJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "5beta-Estrane-3alpha,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.31;1:20:19.38",
        "pkb": "1:19:-1.48;1:20:-0.76",
        "smiles": "C[C@]12CC[C@@H]3[C@H]4CC[C@@H](O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxy-2'-methoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxy-2'-methoxyflavone; 6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one",
            "KEGG: C15203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.91,
        "deltagerr": 2.25,
        "formula": "C16H12O4",
        "id": "cpd10897",
        "inchikey": "OOGPSPVFDWHSGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "6-Hydroxy-2'-methoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.13",
        "pkb": "1:6:-5.51;1:17:-8.01;1:18:-4.74;1:20:-5.94",
        "smiles": "COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Hydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Hydroxyflavanone",
            "KEGG: C15204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.07,
        "deltagerr": 1.88,
        "formula": "C15H12O3",
        "id": "cpd10898",
        "inchikey": "JVSPTYZZNUXJHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "3'-Hydroxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.49;1:18:9.36",
        "pkb": "1:6:-4.93;1:17:-7.74;1:18:-5.97",
        "smiles": "O=C1CC(c2cccc(O)c2)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIBP",
        "abstract_compound": null,
        "aliases": [
            "Name: DIBP; Diisobutyl phthalate",
            "KEGG: C15205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.73,
        "deltagerr": 1.27,
        "formula": "C16H22O4",
        "id": "cpd10899",
        "inchikey": "MGWAVDBGNNKXQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "DIBP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.66;1:11:-7.31",
        "smiles": "CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3-Bis(4-hydroxyphenyl)pentane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-Bis(4-hydroxyphenyl)pentane; 4,4'-(1-Ethylpropane-1,1,-diyl)diphenol",
            "KEGG: C15206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.55,
        "deltagerr": 1.69,
        "formula": "C17H20O2",
        "id": "cpd10900",
        "inchikey": "RKSBPFMNOJWYSB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "3,3-Bis(4-hydroxyphenyl)pentane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.76;1:15:10.37",
        "pkb": "1:7:-5.46;1:15:-5.46",
        "smiles": "CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol 3-glucuronide 17beta-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Estradiol-3-(beta-D-glucuronide) 17-sulfate; Estradiol 3-glucuronide 17beta-sulfate",
            "KEGG: C15207"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -339.74,
        "deltagerr": 4.68,
        "formula": "C24H30O11S",
        "id": "cpd10901",
        "inchikey": "XZXBPAODZJETKT-QXYWQCSFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.0,
        "name": "Estradiol 3-glucuronide 17beta-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.80;1:27:13.27;1:28:3.30;1:31:14.76;1:32:12.22;1:34:-1.38",
        "pkb": "1:20:-5.36;1:22:-4.34;1:27:-3.73;1:31:-3.69;1:32:-3.95",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol A propoxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis[4-(2-hydroxy-2-methylethoxy)phenyl]propane; Bisphenol A bis(2-hydroxypropyl) ether; Bisphenol A propoxylate",
            "KEGG: C15208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.8,
        "deltagerr": 2.36,
        "formula": "C21H28O4",
        "id": "cpd10902",
        "inchikey": "MIUUNYUUEFHIHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Bisphenol A propoxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:14.53;1:25:15.14",
        "pkb": "1:14:-4.55;1:15:-5.15;1:24:-2.87;1:25:-2.87",
        "smiles": "CC(O)COc1ccc(C(C)(C)c2ccc(OCC(C)O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisphenol A ethoxylate diacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisphenol A ethoxylate diacrylate",
            "KEGG: C15209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.02,
        "deltagerr": 2.68,
        "formula": "C25H28O6",
        "id": "cpd10903",
        "inchikey": "XWUNIDGEMNBBAQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Bisphenol A ethoxylate diacrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-4.54;1:15:-5.13;1:30:-6.50;1:31:-7.09",
        "smiles": "C=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C=C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-Bis(4-hydroxyphenyl)propane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Bis(4-hydroxyphenyl)propane",
            "KEGG: C15210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.5,
        "deltagerr": 1.35,
        "formula": "C15H16O2",
        "id": "cpd10904",
        "inchikey": "YKPAABNCNAGAAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "1,1-Bis(4-hydroxyphenyl)propane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.80;1:17:10.41",
        "pkb": "1:16:-5.46;1:17:-5.46",
        "smiles": "CCC(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Bis(4-hydroxyphenyl)heptane",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Bis(4-hydroxyphenyl)heptane",
            "KEGG: C15211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 211.87,
        "deltagerr": 1.74,
        "formula": "C19H24O2",
        "id": "cpd10905",
        "inchikey": "MLDIQALUMKMHCC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "4,4-Bis(4-hydroxyphenyl)heptane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.76;1:15:10.37",
        "pkb": "1:14:-5.46;1:15:-5.46",
        "smiles": "CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',5-Trichloro-4-hydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',5-Trichloro-4-hydroxybiphenyl",
            "KEGG: C15212"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.5,
        "deltagerr": 0.78,
        "formula": "C12H7Cl3O",
        "id": "cpd10906",
        "inchikey": "BGKASHGJDDQEFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2,2',5-Trichloro-4-hydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:7.15",
        "pkb": "1:14:-7.07",
        "smiles": "Oc1cc(Cl)c(-c2ccccc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3',4,4',5,5'-Heptachloro-3-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol",
            "KEGG: C15213"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.93,
        "deltagerr": 2.49,
        "formula": "C12H2Cl7O",
        "id": "cpd10907",
        "inchikey": "JCUBQOKFGUXHFL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "2,2',3',4,4',5,5'-Heptachloro-3-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:5.71",
        "pkb": "1:18:-7.85",
        "smiles": "[O-]c1c(Cl)c(Cl)cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-HCH",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha,2alpha,3beta,4alpha,5beta,6beta-Hexachlorocyclohexane; alpha-HCH; alpha-Hexachlorocyclohexane; alpha-Lindane",
            "KEGG: C15214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.64,
        "deltagerr": 4.38,
        "formula": "C6H6Cl6",
        "id": "cpd10908",
        "inchikey": "JLYXXMFPNIAWKQ-LKPKBOIGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "alpha-HCH",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[C@H]1[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyestra-1,3,5(10)-trien-16-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyestra-1,3,5(10)-trien-16-one",
            "KEGG: C15215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.98,
        "deltagerr": 4.32,
        "formula": "C18H22O2",
        "id": "cpd10909",
        "inchikey": "VUQQUDLAAJRNMK-ZJPYXAASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "3-Hydroxyestra-1,3,5(10)-trien-16-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.33",
        "pkb": "1:19:-7.36;1:20:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxyestriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxyestra-1,3,5(10)-triene-16alpha,17beta-diol; 3-Methoxyestriol; Estriol 3-methyl ether",
            "KEGG: C15216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.73,
        "deltagerr": 4.29,
        "formula": "C19H26O3",
        "id": "cpd10910",
        "inchikey": "UHQGCIIQUZBJAE-QKDSSNGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "3-Methoxyestriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:13.62;1:20:15.16",
        "pkb": "1:19:-3.34;1:20:-3.16;1:21:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(p-Phenyl)-4-(p-tolyl)hexane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(p-Phenyl)-4-(p-tolyl)hexane; 4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol",
            "KEGG: C15217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 259.4,
        "deltagerr": 1.4,
        "formula": "C19H24O",
        "id": "cpd10911",
        "inchikey": "AUWUNEDFGHJFBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "3-(p-Phenyl)-4-(p-tolyl)hexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:10.23",
        "pkb": "1:18:-5.45",
        "smiles": "CCC(c1ccc(C)cc1)C(CC)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4'-Tetrahydroxybenzil",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4'-Tetrahydroxybenzil; Bis(2,4-dihydroxyphenyl)ethanedione",
            "KEGG: C15218"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -128.0,
        "deltagerr": 5.27,
        "formula": "C14H8O6",
        "id": "cpd10912",
        "inchikey": "NGWYJYHAFLMHNW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "2,2',4,4'-Tetrahydroxybenzil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:6.45;1:18:8.12;1:19:7.04;1:20:8.71",
        "pkb": "1:15:-8.71;1:17:-6.95;1:18:-6.66;1:19:-6.95;1:20:-6.66",
        "smiles": "O=C(C(=O)c1ccc(O)cc1[O-])c1ccc(O)cc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dimethylhexestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dimethylhexestrol; 4-[1-Ethyl-2-(4-hydroxyphenyl)butyl]-3,5-dimethylphenol",
            "KEGG: C15219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 229.82,
        "deltagerr": 1.72,
        "formula": "C20H26O2",
        "id": "cpd10913",
        "inchikey": "UKIFASJPXHGWFX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "2,6-Dimethylhexestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.65;1:18:10.02",
        "pkb": "1:17:-5.45;1:18:-5.45",
        "smiles": "CCC(c1ccc(O)cc1)C(CC)c1c(C)cc(O)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-p-cresol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-4-methylphenol; 2-Chloro-p-cresol; 2-chloro-4-methylphenol",
            "KEGG: C15220",
            "MetaCyc: CPD-10649",
            "PoplarCyc: CPD-10649",
            "SoyCyc: CPD-10649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.54,
        "deltagerr": 0.58,
        "formula": "C7H7ClO",
        "id": "cpd10914",
        "inchikey": "AQJFATAFTQCRGC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "2-Chloro-p-cresol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.32",
        "pkb": "1:8:-6.68",
        "smiles": "Cc1ccc(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisononyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diisononyl phthalate",
            "KEGG: C15221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 319.32,
        "deltagerr": 1.75,
        "formula": "C26H42O4",
        "id": "cpd10915",
        "inchikey": "HBGGXOJOCNVPFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Diisononyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-6.66;1:12:-7.31",
        "smiles": "CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,4'-Trihydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,4'-Trihydroxyflavone; 3,6-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one",
            "KEGG: C15222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.82,
        "deltagerr": 2.31,
        "formula": "C15H10O5",
        "id": "cpd10916",
        "inchikey": "QUPHEKFURGDWME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "3,6,4'-Trihydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.31;1:19:10.38;1:20:9.15",
        "pkb": "1:6:-5.42;1:17:-8.76;1:18:-6.41;1:19:-3.82;1:20:-5.95",
        "smiles": "O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tributyltin chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Tri-n-butylchlorotin; Tributylchlorostannane; Tributyltin chloride",
            "KEGG: C15224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.61,
        "deltagerr": 0.99,
        "formula": "C12H27ClSn",
        "id": "cpd10918",
        "inchikey": "GCTFWCDSFPMHHS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Tributyltin chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCC[Sn](Cl)(CCCC)CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thallium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Thallium chloride; Thallous chloride",
            "KEGG: C15226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "ClTl",
        "id": "cpd10919",
        "inchikey": "GBECUEIQVRDUKB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Thallium chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:6.90;2:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-].[TlH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium dichromate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium dichromate",
            "KEGG: C15227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cr2K2O7",
        "id": "cpd10920",
        "inchikey": "KMUONIBRACKNSN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Potassium dichromate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:-2.30;1:7:-1.70;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-].[K+].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Acetylestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Acetylestradiol; Estra-1,3,5(10)-triene-3,17beta-diol 17-acetate; beta-Estradiol 17-acetate",
            "KEGG: C15228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.99,
        "deltagerr": 4.35,
        "formula": "C20H26O3",
        "id": "cpd10921",
        "inchikey": "QAHOQNJVHDHYRN-SLHNCBLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "17beta-Acetylestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.33",
        "pkb": "1:19:-5.45;1:23:-7.00",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ziram",
        "abstract_compound": null,
        "aliases": [
            "Name: Ziram",
            "KEGG: C15229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2S4Zn",
        "id": "cpd10922",
        "inchikey": "DUBNHZYBDBBJHD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Ziram",
        "notes": [
            "GC"
        ],
        "pka": "1:2:2.01;2:3:2.01;3:1:3.09",
        "pkb": "",
        "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IBP",
        "abstract_compound": null,
        "aliases": [
            "Name: IBP; Iprobenfos; Kitazin P; S-Benzyl O,O-diisopropyl phosphorothioate",
            "KEGG: C15230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21O3PS",
        "id": "cpd10923",
        "inchikey": "FCOAHACKGGIURQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "IBP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-8.21",
        "smiles": "CC(C)OP(=O)(OC(C)C)SCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cadmium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Cadmium chloride; cadmium dichloride; dichlorocadmium",
            "EcoCyc: CPD0-1355",
            "KEGG: C15233",
            "MetaCyc: CPD0-1355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CdCl2",
        "id": "cpd10924",
        "inchikey": "YKYOUMDCQGMQQO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Cadmium chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-7.00;3:1:-7.00",
        "pkb": "",
        "smiles": "[Cd+2].[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lead nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Lead nitrate",
            "KEGG: C15234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "N2O6Pb",
        "id": "cpd10925",
        "inchikey": "RLJMLMKIBZAXJO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Lead nitrate",
        "notes": [
            "GC"
        ],
        "pka": "2:1:3.09",
        "pkb": "1:4:-9.94;3:4:-9.94",
        "smiles": "O=[N+]([O-])[O-].O=[N+]([O-])[O-].[PbH6+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichlorostibine",
        "abstract_compound": null,
        "aliases": [
            "Name: Antimony trichloride; Antimony(III) chloride; Trichlorostibine",
            "KEGG: C15235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl3Sb",
        "id": "cpd10926",
        "inchikey": "FAPDDOBMIUGHIN-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Trichlorostibine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[Sb](Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Hydroxy-2,3,4-trichlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxy-2,3,4-trichlorodibenzofuran",
            "KEGG: C15236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.75,
        "deltagerr": 3.29,
        "formula": "C12H5Cl3O2",
        "id": "cpd10927",
        "inchikey": "WRNMERBQJJGYCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "8-Hydroxy-2,3,4-trichlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.53",
        "pkb": "1:7:-2.99;1:17:-5.50",
        "smiles": "Oc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Chloro-2-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Chloro-2-dibenzofuranol; 8-Hydroxy-2-chlorodibenzofuran",
            "KEGG: C15237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.87,
        "deltagerr": 2.85,
        "formula": "C12H7ClO2",
        "id": "cpd10928",
        "inchikey": "AQUURYCVTGVYBO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "8-Chloro-2-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.32",
        "pkb": "1:3:-2.96;1:14:-5.51",
        "smiles": "Oc1ccc2oc3ccc(Cl)cc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6,7-Trichloro-2-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6,7-Trichloro-2-dibenzofuranol; 8-Hydroxy-3,4,6-trichlorodibenzofuran",
            "KEGG: C15238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.67,
        "deltagerr": 3.23,
        "formula": "C12H5Cl3O2",
        "id": "cpd10929",
        "inchikey": "YLPGDDLRALHEGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "4,6,7-Trichloro-2-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.25",
        "pkb": "1:3:-3.04;1:14:-6.33",
        "smiles": "Oc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-Dichloro-2-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dichloro-2-dibenzofuranol; 8-Hydroxy-3,4-dichlorodibenzofuran",
            "KEGG: C15239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.31,
        "deltagerr": 3.01,
        "formula": "C12H6Cl2O2",
        "id": "cpd10930",
        "inchikey": "QEQWUOYIDHZUEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "6,7-Dichloro-2-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.47",
        "pkb": "1:3:-3.00;1:14:-5.50",
        "smiles": "Oc1ccc2oc3c(Cl)c(Cl)ccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-Dichloro-4-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dichloro-4-dibenzofuranol; 6-Hydroxy-3,4-dichlorodibenzofuran",
            "KEGG: C15240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.31,
        "deltagerr": 3.01,
        "formula": "C12H6Cl2O2",
        "id": "cpd10931",
        "inchikey": "DJNLKKVISQXLCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "6,7-Dichloro-4-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.95",
        "pkb": "1:3:-3.06;1:16:-5.95",
        "smiles": "Oc1cccc2c1oc1c(Cl)c(Cl)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Chloro-2-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Chloro-2-dibenzofuranol; 8-Hydroxy-3-chlorodibenzofuran",
            "KEGG: C15241"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.87,
        "deltagerr": 2.85,
        "formula": "C12H7ClO2",
        "id": "cpd10932",
        "inchikey": "ZLLZJWZFKKBNDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "7-Chloro-2-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.35",
        "pkb": "1:3:-2.96;1:14:-5.52",
        "smiles": "Oc1ccc2oc3cc(Cl)ccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Chloro-2,7-dibenzofurandiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8-Dihydroxy-2-chlorodibenzofuran; 8-Chloro-2,7-dibenzofurandiol",
            "KEGG: C15242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.35,
        "deltagerr": 2.91,
        "formula": "C12H7ClO3",
        "id": "cpd10933",
        "inchikey": "IRPYRTZTPXYMQI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "8-Chloro-2,7-dibenzofurandiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.52;1:15:7.12",
        "pkb": "1:3:-2.91;1:14:-5.51;1:15:-6.81",
        "smiles": "Oc1ccc2oc3cc(O)c(Cl)cc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,8-Dichloro-3-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,8-Dichloro-3-dibenzofuranol; 3-Hydroxy-2,8-dichlorodibenzofuran",
            "KEGG: C15243"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -13.53,
        "deltagerr": 3.13,
        "formula": "C12H5Cl2O2",
        "id": "cpd10934",
        "inchikey": "JJGRAQAFEHZQKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "2,8-Dichloro-3-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:6.97",
        "pkb": "1:3:-2.92;1:16:-6.82",
        "smiles": "[O-]c1cc2oc3ccc(Cl)cc3c2cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,7,8,9-Pentachloro-3-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,7,8,9-Pentachloro-3-dibenzofuranol; 7-Hydroxy-1,2,3,6,8-pentachlorodibenzofuran",
            "KEGG: C15244"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.77,
        "deltagerr": 4.03,
        "formula": "C12H2Cl5O2",
        "id": "cpd10935",
        "inchikey": "DLGPRCXDKCFDCG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "2,4,7,8,9-Pentachloro-3-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:5.59",
        "pkb": "1:3:-2.96;1:17:-7.59",
        "smiles": "[O-]c1c(Cl)cc2c(oc3cc(Cl)c(Cl)c(Cl)c32)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-Dichloro-3-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dichloro-3-dibenzofuranol; 7-Hydroxy-3,4-dichlorodibenzofuran",
            "KEGG: C15245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.31,
        "deltagerr": 3.01,
        "formula": "C12H6Cl2O2",
        "id": "cpd10936",
        "inchikey": "KDDOMWMUWCVKBL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "6,7-Dichloro-3-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:9.16",
        "pkb": "1:3:-2.97;1:15:-5.55",
        "smiles": "Oc1ccc2c(c1)oc1c(Cl)c(Cl)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-Dichloro-1-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dichloro-1-dibenzofuranol; 9-Hydroxy-3,4-dichlorodibenzofuran",
            "KEGG: C15246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.31,
        "deltagerr": 3.01,
        "formula": "C12H6Cl2O2",
        "id": "cpd10937",
        "inchikey": "AXMITDHZDYKPEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "6,7-Dichloro-1-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.73",
        "pkb": "1:3:-2.97;1:14:-5.67",
        "smiles": "Oc1cccc2oc3c(Cl)c(Cl)ccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-Dichloro-1-dibenzofuranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-Dichloro-1-dibenzofuranol; 9-Hydroxy-2,6-dichlorodibenzofuran",
            "KEGG: C15247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.23,
        "deltagerr": 2.99,
        "formula": "C12H6Cl2O2",
        "id": "cpd10938",
        "inchikey": "OWUKZTGSLORTKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "4,8-Dichloro-1-dibenzofuranol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:7.75",
        "pkb": "1:3:-2.97;1:15:-6.46",
        "smiles": "Oc1ccc(Cl)c2oc3ccc(Cl)cc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3,5,5'-Tetrachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,5,5'-Tetrachloro-4-biphenylol; 4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl",
            "KEGG: C15248"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 37.76,
        "deltagerr": 2.34,
        "formula": "C12H5Cl4O",
        "id": "cpd10939",
        "inchikey": "XKKCINSXSUTMIS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "2',3,5,5'-Tetrachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.26",
        "pkb": "1:13:-7.51",
        "smiles": "[O-]c1c(Cl)cc(-c2cc(Cl)ccc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1- carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1- carboxylic acid; 2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic acid",
            "KEGG: C15249"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 31.81,
        "deltagerr": 1.97,
        "formula": "C13H12Cl2NO3",
        "id": "cpd10940",
        "inchikey": "KIHJEJVWUXTXPZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1- carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.30;1:18:3.76",
        "pkb": "1:10:-3.74",
        "smiles": "CC1(C(=O)[O-])CC1(C)C(=O)Nc1cc(Cl)cc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxylinuron",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,4-Dichlorophenyl)-1-hydroxy-1-methylurea; Hydroxylinuron",
            "KEGG: C15250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.45,
        "deltagerr": 2.0,
        "formula": "C8H8Cl2N2O2",
        "id": "cpd10941",
        "inchikey": "VRPNGDJYUJPTQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Hydroxylinuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.05;1:10:8.42",
        "pkb": "1:10:-5.68;1:11:-9.59",
        "smiles": "CN(O)C(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Aza-A-homocholest-4a-en-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Aza-A-homocholest-4a-en-4-one",
            "KEGG: C15251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.46,
        "deltagerr": 6.93,
        "formula": "C27H45NO",
        "id": "cpd10942",
        "inchikey": "FKEMOURCBNXSDQ-HZPUXBNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "3-Aza-A-homocholest-4a-en-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.81",
        "pkb": "1:28:-0.06",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)NCC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5alpha-Dihydro-4alpha-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4alpha-methyl-5alpha-androstan-3-one; 4,5alpha-Dihydro-4alpha-methyltestosterone",
            "KEGG: C15252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.81,
        "deltagerr": 7.12,
        "formula": "C20H32O2",
        "id": "cpd10943",
        "inchikey": "XHGXHTGXZKYMDE-VDBAHQDGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "4,5alpha-Dihydro-4alpha-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.38",
        "pkb": "1:20:-7.41;1:21:-0.88",
        "smiles": "C[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Fluorotestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate; 16beta-Fluorotestosterone propionate",
            "KEGG: C15253"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd10944",
        "inchikey": "AFBZBYQKIMBONK-RNXAVOFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "16beta-Fluorotestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52",
        "pkb": "1:20:-4.81;1:25:-7.05",
        "smiles": "CCC(=O)O[C@H]1[C@@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Allyloxyestriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol; 3-(Allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol; 3-Allyloxyestriol",
            "KEGG: C15254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.79,
        "deltagerr": 4.3,
        "formula": "C21H28O3",
        "id": "cpd10945",
        "inchikey": "GVKVGOGUDSJCLX-YQPXSLGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "3-Allyloxyestriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:13.62;1:20:15.16",
        "pkb": "1:19:-3.34;1:20:-3.16;1:21:-4.85",
        "smiles": "C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol",
            "KEGG: C15255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.43,
        "deltagerr": 4.27,
        "formula": "C19H24O2",
        "id": "cpd10946",
        "inchikey": "WCHXTGUTQVBYIP-QSUVVDIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.78;1:20:19.44",
        "pkb": "1:19:-5.94;1:20:-0.85",
        "smiles": "Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Fluoro-17-hydroxycorticosterone 21-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate; 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate",
            "KEGG: C15256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31FO6",
        "id": "cpd10947",
        "inchikey": "IXQXTLBVUAXXNT-APRQOCPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "6alpha-Fluoro-17-hydroxycorticosterone 21-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.42;1:20:16.32;1:29:14.74;1:30:12.61",
        "pkb": "1:22:-6.18;1:23:-8.64;1:27:-7.07;1:29:-2.85;1:30:-3.84",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenortestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyestr-5(10)-en-3-one; Prenortestosterone",
            "KEGG: C15257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.48,
        "deltagerr": 4.79,
        "formula": "C18H26O2",
        "id": "cpd10948",
        "inchikey": "BAZGVDKAIHZPOH-ZBRFXRBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Prenortestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:16.21;1:20:19.38",
        "pkb": "1:19:-7.44;1:20:-0.88",
        "smiles": "C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC(=O)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methyl-19-nortestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha-methylestr-4-en-3-one; 2alpha-Methyl-19-nortestosterone",
            "KEGG: C15258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.84,
        "deltagerr": 4.81,
        "formula": "C19H28O2",
        "id": "cpd10949",
        "inchikey": "KJERLNHLVKUCEM-VMBOHXENSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "2alpha-Methyl-19-nortestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.22;1:20:19.38",
        "pkb": "1:19:-4.80;1:20:-0.88",
        "smiles": "C[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha,17-Dimethyl-19-nortestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha,17-dimethylestr-4-en-3-one; 2alpha,17-Dimethyl-19-nortestosterone",
            "KEGG: C15259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.16,
        "deltagerr": 4.82,
        "formula": "C20H30O2",
        "id": "cpd10950",
        "inchikey": "JQIGNJUHWXILBM-OHLKBTDQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "2alpha,17-Dimethyl-19-nortestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.22",
        "pkb": "1:19:-4.80;1:20:-0.53",
        "smiles": "C[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Pregn-11-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Pregn-11-ene-3,20-dione",
            "KEGG: C15260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.81,
        "deltagerr": 7.07,
        "formula": "C21H30O2",
        "id": "cpd10951",
        "inchikey": "ZQTJQOPWOKKYDC-XWOJZHJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "5beta-Pregn-11-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.36",
        "pkb": "1:22:-7.06;1:23:-7.66",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Estradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Estradiol; Estra-1,3,5(10)-triene-3,16beta-diol",
            "KEGG: C15261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.54,
        "deltagerr": 4.33,
        "formula": "C18H24O2",
        "id": "cpd10952",
        "inchikey": "DVMAUGGKVWJBDV-IREHDKGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "16beta-Estradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.33;1:20:18.56",
        "pkb": "1:19:-5.45;1:20:-1.24",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Estradiol-3-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Estradiol-3-methyl ether; 3-Methoxyestra-1,3,5(10)-trien-16beta-ol",
            "KEGG: C15262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.96,
        "deltagerr": 4.35,
        "formula": "C20H28O",
        "id": "cpd10953",
        "inchikey": "SJXGJPUURFDYMO-WWYBLAPGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "16beta-Estradiol-3-methyl ether",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-Norprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: A-Norpregn-3(5)-ene-2,20-dione; A-Norprogesterone",
            "KEGG: C15263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.72,
        "deltagerr": 6.81,
        "formula": "C20H28O2",
        "id": "cpd10954",
        "inchikey": "CQNNLXQECGKHEH-APNJTCTJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "A-Norprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43;1:19:19.45",
        "pkb": "1:21:-4.89;1:22:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Acetoxy-5alpha-androstane",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Acetoxy-5alpha-androstane; 17beta-Hydroxy-5alpha-androstane acetate",
            "KEGG: C15264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.99,
        "deltagerr": 7.27,
        "formula": "C21H34O2",
        "id": "cpd10955",
        "inchikey": "QRRJQHVSHGOFLL-MQWPULPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "17beta-Acetoxy-5alpha-androstane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-7.00",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-Methylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-Methylpregn-4-ene-3,20-dione; 16beta-Methylprogesterone",
            "KEGG: C15265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.53,
        "deltagerr": 6.83,
        "formula": "C22H32O2",
        "id": "cpd10956",
        "inchikey": "JYYRDDFNMDZIIP-HQJDTPGISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "16beta-Methylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.47;1:20:19.43",
        "pkb": "1:22:-4.82;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Homotestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate; D-Homotestosterone propionate",
            "KEGG: C15266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.64,
        "deltagerr": 6.96,
        "formula": "C23H34O3",
        "id": "cpd10957",
        "inchikey": "VBXGBFDLNSIXQO-WAUHAFJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "D-Homotestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52",
        "pkb": "1:21:-4.81;1:25:-7.04",
        "smiles": "CCC(=O)O[C@H]1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic acid methyl ester",
            "KEGG: C15267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.21,
        "deltagerr": 7.18,
        "formula": "C22H28O4",
        "id": "cpd10958",
        "inchikey": "MVLYYRYIEZOWIZ-FLMHVLNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "(17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic acid methyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43",
        "pkb": "1:21:-4.86;1:22:-7.64;1:25:-6.74",
        "smiles": "COC(=O)/C=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-4-Nitrostilbene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: trans- alpha,alpha'-Epoxy-4-nitrobibenzyl; trans-2-(4-Nitrophenyl)-3-phenyloxirane; trans-4-Nitrostilbene oxide",
            "KEGG: C15268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H11NO3",
        "id": "cpd10959",
        "inchikey": "YUZKNYLREGXARL-KBPBESRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "trans-4-Nitrostilbene oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.27",
        "smiles": "O=[N+]([O-])c1ccc([C@@H]2O[C@H]2c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-2alpha-methylcortisol 21-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate; 9-Fluoro-2alpha-methylcortisol 21-acetate",
            "KEGG: C15269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33FO6",
        "id": "cpd10960",
        "inchikey": "OGDQCSZNJSAJKD-IJUIUGIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "9-Fluoro-2alpha-methylcortisol 21-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.11;1:20:16.25;1:29:13.69;1:30:12.58",
        "pkb": "1:23:-5.16;1:24:-8.64;1:28:-7.01;1:29:-3.39;1:30:-3.84",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloguanil hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4- diamine monohydrochloride; 1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine monohydrochloride; Cycloguanil hydrochloride",
            "KEGG: C15270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.23,
        "deltagerr": 1.97,
        "formula": "C11H15Cl2N5",
        "id": "cpd10961",
        "inchikey": "MOUAPRKJJUXEIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Cycloguanil hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:16.13;2:1:-7.00",
        "pkb": "1:3:8.18;1:6:5.92;1:14:-8.96",
        "smiles": "CC1(C)N=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-2alpha-methyl-11-oxoprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-2alpha-methyl-11-oxoprogesterone; 9-Fluoro-2alpha-methylpregn-4-ene-3,11,20-trione",
            "KEGG: C15271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29FO3",
        "id": "cpd10962",
        "inchikey": "CCIHHCZWSDAQGO-ROXMKHFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "9-Fluoro-2alpha-methyl-11-oxoprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.97;1:13:19.98;1:20:19.24",
        "pkb": "1:23:-5.19;1:24:-8.33;1:25:-7.31",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate",
            "KEGG: C15272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.67,
        "deltagerr": 7.2,
        "formula": "C25H38O5",
        "id": "cpd10963",
        "inchikey": "VYZPGMGWYUEREY-LCLDLZHKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:19.37",
        "pkb": "1:21:-7.63;1:25:-6.62;1:29:-7.12",
        "smiles": "CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-5alpha-androst-1-en-3-one propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-5alpha-androst-1-en-3-one propionate",
            "KEGG: C15273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.64,
        "deltagerr": 7.09,
        "formula": "C22H32O3",
        "id": "cpd10964",
        "inchikey": "YGMDGLJSAVHRSV-GRPBBMKTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "17beta-Hydroxy-5alpha-androst-1-en-3-one propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-4.90;1:24:-7.04",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allobetulin",
        "abstract_compound": null,
        "aliases": [
            "Name: 19beta,28-Epoxy-18alpha-oleanan-3beta-ol; Allobetulin; Allobetulinol",
            "KEGG: C15274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O2",
        "id": "cpd10965",
        "inchikey": "BZNIIOGSANMIET-XJUMQWHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Allobetulin",
        "notes": [
            "GC"
        ],
        "pka": "1:30:19.49",
        "pkb": "1:30:-0.83;1:31:-4.15",
        "smiles": "CC1(C)CC[C@]23CC[C@]4(C)C(CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@@H]1OC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxy-6alpha-methylcorticosterone 21-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxy-6alpha-methylcorticosterone 21-acetate; 21-Acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione",
            "KEGG: C15275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.22,
        "deltagerr": 6.8,
        "formula": "C24H34O6",
        "id": "cpd10966",
        "inchikey": "ZWEFPCOQVDIOJD-LFYFAGGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "17-Hydroxy-6alpha-methylcorticosterone 21-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.44;1:20:16.27;1:28:14.88;1:29:12.61",
        "pkb": "1:22:-4.92;1:23:-8.64;1:27:-7.00;1:28:-2.85;1:29:-3.84",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Fluorotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one; 2alpha-Fluorotestosterone",
            "KEGG: C15276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27FO2",
        "id": "cpd10967",
        "inchikey": "QRNFMYYNRYGOQD-JIEICEMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2alpha-Fluorotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.03;1:18:17.43;1:22:19.38",
        "pkb": "1:20:-5.69;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](F)C[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one",
            "KEGG: C15277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.09,
        "deltagerr": 4.33,
        "formula": "C20H26O2",
        "id": "cpd10968",
        "inchikey": "HREDZMAPXFYEQW-LTFPLMDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.40;1:22:10.33",
        "pkb": "1:21:-7.36;1:22:-5.45",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-isobutylidenediphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-(2-Methylpropylidene)bisphenol; 4,4'-Isobutylidenediphenol; 4,4'-isobutylidenediphenol",
            "KEGG: C15278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.19,
        "deltagerr": 1.41,
        "formula": "C16H18O2",
        "id": "cpd10969",
        "inchikey": "ZGZVGZCIFZBNCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "4,4'-isobutylidenediphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.79;1:18:10.40",
        "pkb": "1:8:-5.46;1:18:-5.46",
        "smiles": "CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzythioguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-6-(benzylthio)purine; 6-Benzylthioguanine; Benzythioguanine",
            "KEGG: C15279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.08,
        "deltagerr": 2.96,
        "formula": "C12H11N5S",
        "id": "cpd10970",
        "inchikey": "JQMGATKUPCKDEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Benzythioguanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.26;1:9:9.78",
        "pkb": "1:1:5.37;1:3:-9.97;1:7:-7.35;1:11:-0.09",
        "smiles": "Nc1nc(SCc2ccccc2)c2nc[nH]c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione cyclic acetal with acetone; 16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone",
            "KEGG: C15280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.17,
        "deltagerr": 9.97,
        "formula": "C25H36O4",
        "id": "cpd10971",
        "inchikey": "YWMWIAVBBQGFEY-MTJPYDJLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.50;1:23:17.61",
        "pkb": "1:20:-5.27;1:22:-8.13;1:24:-4.73;1:25:-4.05",
        "smiles": "CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Nitro-5alpha-androstane",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Nitro-5alpha-androstane",
            "KEGG: C15281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H31NO2",
        "id": "cpd10972",
        "inchikey": "NEHHFSVRZKWSKW-KYQPOWKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "17beta-Nitro-5alpha-androstane",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.48",
        "pkb": "",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxyestr-5(10)-en-3-one acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyestr-5(10)-en-3-one acetate; 19-Norandrost-5(10)-en-17beta-acetoxy-3-one",
            "KEGG: C15282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.93,
        "deltagerr": 4.81,
        "formula": "C20H28O3",
        "id": "cpd10973",
        "inchikey": "JKSYUQKNAOZGAO-SLHNCBLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "17beta-Hydroxyestr-5(10)-en-3-one acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:16.21",
        "pkb": "1:19:-7.57;1:23:-6.87",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate",
            "KEGG: C15283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.88,
        "deltagerr": 7.67,
        "formula": "C26H40O3",
        "id": "cpd10974",
        "inchikey": "YOVFVQWNQMEMNF-LVYWIKMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.54;1:24:-6.90",
        "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)C3CCCCC3)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-Hydroxytestosterone diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta,17beta-Dihydroxyandrost-4-en-3-one diacetate; 6beta-Hydroxytestosterone diacetate",
            "KEGG: C15284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.73,
        "deltagerr": 6.88,
        "formula": "C23H32O5",
        "id": "cpd10975",
        "inchikey": "UIYVZBDIGKEIAK-XZUVIMIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "6beta-Hydroxytestosterone diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:16.12",
        "pkb": "1:20:-5.88;1:25:-6.86;1:28:-7.47",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "U6952",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Methyl-5alpha-androstane-3beta,11beta,17beta-triol; U6952",
            "KEGG: C15285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.54,
        "deltagerr": 7.14,
        "formula": "C20H34O3",
        "id": "cpd10976",
        "inchikey": "DKUUGJBEWAAWFQ-GABTWMSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "U6952",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30;1:21:15.07;1:22:14.40",
        "pkb": "1:20:-1.36;1:21:-2.84;1:22:-2.99",
        "smiles": "C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta,5beta-Epoxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta,5-Epoxy-17beta-hydroxy-5beta-androstan-3-one; 4beta,5beta-Epoxytestosterone",
            "KEGG: C15286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28O3",
        "id": "cpd10977",
        "inchikey": "FNRMBSNOUHBOND-CTPLVLMWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "4beta,5beta-Epoxytestosterone",
        "notes": [
            "GC"
        ],
        "pka": "1:18:19.67;1:21:19.38",
        "pkb": "1:20:-4.29;1:21:-0.88;1:22:-8.12",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one",
            "KEGG: C15287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.14,
        "deltagerr": 6.78,
        "formula": "C20H28O3",
        "id": "cpd10978",
        "inchikey": "JYSKGJQTRZNVIX-OWLVHUDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.40;1:21:15.06;1:22:14.39",
        "pkb": "1:20:-5.04;1:21:-2.85;1:22:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androstane-11beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstane-11beta,17beta-diol",
            "KEGG: C15288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd10979",
        "inchikey": "MGZZPWXYQSLHGQ-YISWTCPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "5alpha-Androstane-11beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.12;1:21:14.49",
        "pkb": "1:20:-2.84;1:21:-2.93",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate",
            "KEGG: C15289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.49,
        "deltagerr": 6.88,
        "formula": "C25H36O5",
        "id": "cpd10980",
        "inchikey": "CEJCQFWDKRWGSH-ZJASCOGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52",
        "pkb": "1:20:-4.81;1:25:-7.35;1:29:-6.75",
        "smiles": "CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Hydroxytestosterone dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate; 2alpha-Hydroxytestosterone dipropionate",
            "KEGG: C15290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.49,
        "deltagerr": 6.88,
        "formula": "C25H36O5",
        "id": "cpd10981",
        "inchikey": "YXMVVUNPKPIUQA-QEALOGQNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "2alpha-Hydroxytestosterone dipropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.22;1:18:18.02",
        "pkb": "1:20:-5.55;1:25:-6.90;1:29:-7.56",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](OC(=O)CC)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Hydroxycortisol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha,11beta,17,21-Tetrahydroxypregn-4-ene-3,20-dione; 6alpha-Hydroxycortisol",
            "KEGG: C15291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.62,
        "deltagerr": 6.79,
        "formula": "C21H30O6",
        "id": "cpd10982",
        "inchikey": "GNFTWPCIRXSCQF-HVIRSNARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "6alpha-Hydroxycortisol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:14.48;1:25:15.09;1:26:12.58;1:27:13.79",
        "pkb": "1:22:-5.87;1:23:-8.56;1:24:-3.00;1:25:-2.85;1:26:-3.84;1:27:-3.33",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-Nor-5alpha-cholestan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: A-Nor-5alpha-cholestan-2-one",
            "KEGG: C15292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.43,
        "deltagerr": 7.14,
        "formula": "C26H44O",
        "id": "cpd10983",
        "inchikey": "YPDLLJYJSWXQMO-QIIFCYCGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "A-Nor-5alpha-cholestan-2-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:27:-7.36",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(11)-Dehydrotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxyandrosta-4,9(11)-dien-3-one; 9(11)-Dehydrotestosterone",
            "KEGG: C15293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.61,
        "deltagerr": 6.78,
        "formula": "C19H26O2",
        "id": "cpd10984",
        "inchikey": "IUFOPOQNYKRRML-FQQAFBJJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "9(11)-Dehydrotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.25;1:21:19.47",
        "pkb": "1:20:-4.98;1:21:-0.84",
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylindolo[3,2-b]-5alpha-cholest-2-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-Methyl-1'H-5alpha-cholest-2-eno[3,2-b]indole; N-Methylindolo[3,2-b]-5alpha-cholest-2-ene",
            "KEGG: C15294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.83,
        "deltagerr": 7.51,
        "formula": "C34H51N",
        "id": "cpd10985",
        "inchikey": "SFOFIYGIGSPKJY-ZYHVJHMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "N-Methylindolo[3,2-b]-5alpha-cholest-2-ene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5c(c6ccccc6n5C)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Oxoestradiol 3-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Oxoestradiol 3-methyl ether; 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-one",
            "KEGG: C15295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.17,
        "deltagerr": 4.28,
        "formula": "C19H24O3",
        "id": "cpd10986",
        "inchikey": "HYTUXCLDWATLGA-SMYFESCOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "16-Oxoestradiol 3-methyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:12.97",
        "pkb": "1:19:-7.96;1:20:-3.69;1:21:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(=O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dinitrostilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dinitrostilbene",
            "KEGG: C15296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10N2O4",
        "id": "cpd10987",
        "inchikey": "CLVIIRIMEIEKOQ-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "4,4'-Dinitrostilbene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dinitro-3'-nitrodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dinitro-1-(3-nitrophenoxy)benzene; 2,4-Dinitro-3'-nitrodiphenyl ether",
            "KEGG: C15297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H7N3O7",
        "id": "cpd10988",
        "inchikey": "SFBYLUNXRRSEEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "2,4-Dinitro-3'-nitrodiphenyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.88",
        "pkb": "1:7:-3.83",
        "smiles": "O=[N+]([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androstan-2-en-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-5alpha-androst-2-ene; 5alpha-Androstan-2-en-17beta-ol",
            "KEGG: C15298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.02,
        "deltagerr": 7.13,
        "formula": "C19H30O",
        "id": "cpd10989",
        "inchikey": "FEOWWOCANLUVIT-KYQPOWKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "5alpha-Androstan-2-en-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Methylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha-Methyl-4-pregnene-3,20-dione; 7alpha-Methylprogesterone",
            "KEGG: C15299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.53,
        "deltagerr": 6.83,
        "formula": "C22H32O2",
        "id": "cpd10990",
        "inchikey": "ZJTSNYHPKIGSEQ-WYVJSDDNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "7alpha-Methylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.70;1:20:19.50",
        "pkb": "1:22:-4.84;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'- methyl-2'-(methylthio)-3,4'-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'- methyl-2'-(methylthio)-3,4'-dione; Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'-methyl-2'-(methylthio)-3,4'-dione",
            "KEGG: C15300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.9,
        "deltagerr": 3.85,
        "formula": "C17H17ClO5S",
        "id": "cpd10991",
        "inchikey": "DCCZLOASKLQMQQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'- methyl-2'-(methylthio)-3,4'-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.70",
        "pkb": "1:9:-5.44;1:10:-8.85;1:19:-6.33;1:20:-4.47;1:21:-4.96",
        "smiles": "COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(SC)=CC(=O)CC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methyl-11-oxoprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Methyl-11-oxoprogesterone; 2alpha-Methylpregn-4-ene-3,11,20-trione",
            "KEGG: C15301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.81,
        "deltagerr": 6.79,
        "formula": "C22H30O3",
        "id": "cpd10992",
        "inchikey": "INESPPDNHLGBPH-PWJGREASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "2alpha-Methyl-11-oxoprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.38;1:20:19.44",
        "pkb": "1:22:-4.94;1:23:-7.78;1:24:-7.15",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methylcortisol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17,21-Trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate; 17-Hydroxy-2alpha-methylcorticosterone 21-acetate; 2alpha-Methylcortisol acetate",
            "KEGG: C15302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.22,
        "deltagerr": 6.8,
        "formula": "C24H34O6",
        "id": "cpd10993",
        "inchikey": "IKJVLEFNIBROAJ-GUTMJZMYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "2alpha-Methylcortisol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.53;1:20:16.27;1:28:14.88;1:29:12.61",
        "pkb": "1:22:-4.91;1:23:-8.64;1:27:-7.00;1:28:-2.85;1:29:-3.84",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one",
            "KEGG: C15303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.14,
        "deltagerr": 7.1,
        "formula": "C21H28O3",
        "id": "cpd10994",
        "inchikey": "FIMYJWIQTVIDQB-PKJGFKEFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "(Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.36;1:24:16.30",
        "pkb": "1:21:-5.06;1:22:-0.23;1:24:-2.23",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC/C2=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Acetoxy-19-hydroxyandrost-5-en-17-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,19-Dihydroxyandrost-5-en-17-one 3-acetate; 3beta-Acetoxy-19-hydroxyandrost-5-en-17-one",
            "KEGG: C15304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.12,
        "deltagerr": 6.88,
        "formula": "C21H30O4",
        "id": "cpd10995",
        "inchikey": "JDEYENFMPLMNPT-JPRZGNOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "3beta-Acetoxy-19-hydroxyandrost-5-en-17-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.13",
        "pkb": "1:20:-7.60;1:24:-6.88;1:25:-0.99",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(CO)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Chlorocortisol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate; 9-Chloro-17-hydroxycorticosterone 21-acetate; 9alpha-Chlorocortisol acetate",
            "KEGG: C15305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.1,
        "deltagerr": 9.48,
        "formula": "C23H31ClO6",
        "id": "cpd10996",
        "inchikey": "HTJFRKHNCHTUNL-GSLJADNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "9alpha-Chlorocortisol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.32;1:20:16.25;1:29:13.90;1:30:12.59",
        "pkb": "1:23:-4.96;1:24:-8.64;1:28:-7.00;1:29:-3.29;1:30:-3.84",
        "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,17beta-Dihydroxyandrost-4-en-3-one; 11alpha-Hydroxytestosterone",
            "KEGG: C15306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd10997",
        "inchikey": "YQDZGFAYWGWSJK-RUOITVIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "11alpha-Hydroxytestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.53;1:21:15.11;1:22:14.48",
        "pkb": "1:20:-4.84;1:21:-2.85;1:22:-2.93",
        "smiles": "C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dehydro-7alpha-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dehydro-7alpha-methyltestosterone; 17beta-Hydroxy-7alpha-methylandrost-1,4-diene-3-one",
            "KEGG: C15307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.97,
        "deltagerr": 6.78,
        "formula": "C20H28O2",
        "id": "cpd10998",
        "inchikey": "YQVYJAMTSLBOFT-UQYBFTDGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "1-Dehydro-7alpha-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.66;1:21:19.38",
        "pkb": "1:20:-5.02;1:21:-0.88",
        "smiles": "C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-6-dehydroestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-6-dehydroestrone; 3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one",
            "KEGG: C15308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.87,
        "deltagerr": 4.27,
        "formula": "C19H22O2",
        "id": "cpd10999",
        "inchikey": "KRCRSBUGDLOMGX-DRMAHVMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "1-Methyl-6-dehydroestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.78",
        "pkb": "1:19:-7.48;1:20:-5.94",
        "smiles": "Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione; 17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone",
            "KEGG: C15309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27FO4",
        "id": "cpd11000",
        "inchikey": "NVDNCLODVOXYKU-BULBTXNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.09;1:20:19.37;1:25:13.65",
        "pkb": "1:23:-5.15;1:24:-8.77;1:25:-3.39;1:26:-4.21",
        "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate",
            "KEGG: C15310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31FO4",
        "id": "cpd11001",
        "inchikey": "ZPTTUFVORSZZFO-WXLIAARGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.32;1:20:17.83",
        "pkb": "1:22:-6.16;1:23:-8.07;1:27:-7.05",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride",
            "KEGG: C15311"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -83.09,
        "deltagerr": 1.57,
        "formula": "C7H13Cl3NO2",
        "id": "cpd11002",
        "inchikey": "OSFZRZNDOBDGPU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:1.47;2:1:-7.00",
        "pkb": "1:1:6.92",
        "smiles": "CC(C(=O)[O-])[NH+](CCCl)CCCl.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxy-9alpha-fluoroprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxy-9alpha-fluoroprogesterone; 9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione",
            "KEGG: C15312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO3",
        "id": "cpd11003",
        "inchikey": "JSGVCWDJNUVILL-VTZQMFNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "11beta-Hydroxy-9alpha-fluoroprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.09;1:20:19.43;1:25:13.66",
        "pkb": "1:23:-5.09;1:24:-7.36;1:25:-3.39",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Oxo-17beta-estradiol diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,17beta-Diacetoxyestra-1,3,5(10)-trien-6-one; 3,17beta-Dihydroxyestra-1,3,5(10)-trien-6-one diacetate; 6-Oxo-17beta-estradiol diacetate",
            "KEGG: C15313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -133.27,
        "deltagerr": 4.35,
        "formula": "C22H26O5",
        "id": "cpd11004",
        "inchikey": "REXFWMANWYNMPV-AJYQEWAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "6-Oxo-17beta-estradiol diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.61",
        "pkb": "1:19:-7.74;1:26:-7.21;1:27:-6.69",
        "smiles": "CC(=O)Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxytestosterone 17-propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxyandrost-4-en-3-one 17-propionate; 11beta-Hydroxytestosterone 17-propionate",
            "KEGG: C15314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.66,
        "deltagerr": 6.83,
        "formula": "C22H32O4",
        "id": "cpd11005",
        "inchikey": "XPJSYVSOPZVTNB-STPLJEHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "11beta-Hydroxytestosterone 17-propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.53;1:22:14.89",
        "pkb": "1:21:-4.83;1:22:-2.85;1:25:-7.04",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylestradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylestra-1,3,5(10)-triene-3,17beta-diol; 1-Methylestradiol",
            "KEGG: C15315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.17,
        "deltagerr": 4.35,
        "formula": "C19H26O2",
        "id": "cpd11006",
        "inchikey": "YFECXKBRYLRUTI-QSUVVDIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "1-Methylestradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.44;1:20:19.38",
        "pkb": "1:19:-5.45;1:20:-0.88",
        "smiles": "Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androstane-2alpha-methyl-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstane-2alpha-methyl-17beta-ol",
            "KEGG: C15316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.53,
        "deltagerr": 7.19,
        "formula": "C20H34O",
        "id": "cpd11007",
        "inchikey": "ZOCYLDVQMLRLSR-RGJFDMQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "5alpha-Androstane-2alpha-methyl-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione",
            "KEGG: C15317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd11008",
        "inchikey": "FCBHFLRFWJSOTB-GAYBOGBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.09;1:20:19.39;1:25:13.66",
        "pkb": "1:23:-5.09;1:24:-7.36;1:25:-3.39",
        "smiles": "CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Homotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17abeta-Hydroxy-D-homoandrost-4-en-3-one; D-Homotestosterone",
            "KEGG: C15318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.81,
        "deltagerr": 6.95,
        "formula": "C20H30O2",
        "id": "cpd11009",
        "inchikey": "FFZVTLPCFSOGJI-RABCQHRBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "D-Homotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:22:19.75",
        "pkb": "1:21:-4.82;1:22:-0.72",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Fluoro-6alpha-methylprednisolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4- diene-3,20-dione; 9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione; 9alpha-Fluoro-6alpha-methylprednisolone",
            "KEGG: C15319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29FO5",
        "id": "cpd11010",
        "inchikey": "AWFOJLJWZNBTBX-MJWISQFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "9alpha-Fluoro-6alpha-methylprednisolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.06;1:25:13.49;1:26:14.10;1:28:12.55",
        "pkb": "1:23:-5.64;1:24:-8.56;1:25:-3.39;1:26:-3.33;1:28:-3.84",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione; 21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone",
            "KEGG: C15320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO4",
        "id": "cpd11011",
        "inchikey": "AQKQDPGSWSFRHL-PJHHCJLFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.44;1:20:15.51;1:25:14.78;1:26:12.60",
        "pkb": "1:22:-4.93;1:23:-8.67;1:25:-2.85;1:26:-3.85",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Fluorotestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate; 6alpha-Fluorotestosterone propionate",
            "KEGG: C15321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd11012",
        "inchikey": "GACKBTMUYYITHY-BQPCAVHVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "6alpha-Fluorotestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.32",
        "pkb": "1:20:-6.17;1:25:-7.10",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate",
            "KEGG: C15322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H32F2O2",
        "id": "cpd11013",
        "inchikey": "BRZLCOPFROJRBE-WMFBMNODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:26:-7.00",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)C5(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylestrone; 3-Hydroxy-1-methylestra-1,3,5(10)-trien-17-one",
            "KEGG: C15323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.61,
        "deltagerr": 4.35,
        "formula": "C19H24O2",
        "id": "cpd11014",
        "inchikey": "AIBFRTWVQFOKIS-DRMAHVMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "1-Methylestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.44",
        "pkb": "1:19:-7.48;1:20:-5.45",
        "smiles": "Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,17beta-Diacetoxyandrost-4-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,17beta-Diacetoxyandrost-4-ene; Androst-4-ene-3beta,17beta-diol diacetate",
            "KEGG: C15324"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.9,
        "deltagerr": 6.93,
        "formula": "C23H34O4",
        "id": "cpd11015",
        "inchikey": "FKDRTPPOFBKQAT-FQJIPJFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "3beta,17beta-Diacetoxyandrost-4-ene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-6.71;1:27:-7.31",
        "smiles": "CC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Azaequilenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-6-azaestra-1,3,5(10),6,8-pentaen-17-one; 6-Azaequilenin",
            "KEGG: C15325"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.54,
        "deltagerr": 4.04,
        "formula": "C17H17NO2",
        "id": "cpd11016",
        "inchikey": "ZILLMCAMVOVMQM-YOEHRIQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "6-Azaequilenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.75",
        "pkb": "1:13:4.62;1:19:-6.22;1:20:-7.50",
        "smiles": "C[C@]12CCc3c(cnc4cc(O)ccc34)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one",
            "KEGG: C15326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.67,
        "deltagerr": 5.35,
        "formula": "C19H30O2",
        "id": "cpd11017",
        "inchikey": "IXYWAKOAAKPGDX-DHFLDIIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:19:-7.41;1:20:-0.88",
        "smiles": "C[C@@H]1C[C@H]2[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Fluoro-11-oxoprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoro-11-oxoprogesterone; 6alpha-Fluoropregn-4-ene-3,11,20-trione",
            "KEGG: C15327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27FO3",
        "id": "cpd11018",
        "inchikey": "YPUQOVRDUFZIKX-CQMXKPHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "6alpha-Fluoro-11-oxoprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:15.23;1:23:19.40",
        "pkb": "1:21:-6.22;1:22:-7.19;1:25:-7.79",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride; N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine hydrochloride",
            "KEGG: C15328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.42,
        "deltagerr": 3.42,
        "formula": "C29H34ClNO3",
        "id": "cpd11019",
        "inchikey": "IMYZPHYHJMOFCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.82;2:1:-7.00",
        "pkb": "1:22:-4.52;1:24:-7.17;1:27:9.31;1:31:-5.12",
        "smiles": "CC[NH+](CC)CCOc1ccc(C2=C(c3ccc(OC)cc3)Cc3cc(OC)ccc32)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione; 21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione",
            "KEGG: C15329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29FO4",
        "id": "cpd11020",
        "inchikey": "VEYPPXXPHUXOLG-PJHHCJLFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.34;1:20:15.50;1:25:14.77;1:26:12.60",
        "pkb": "1:22:-5.13;1:23:-8.67;1:25:-2.85;1:26:-3.85",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Fluoro-5alpha-androstan-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Fluoro-5alpha-androstan-17beta-ol",
            "KEGG: C15330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H31FO",
        "id": "cpd11021",
        "inchikey": "DKYZAPZHDVDDSJ-YSZCXEEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "3beta-Fluoro-5alpha-androstan-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](F)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5alpha-Dihydro-6beta-methyltestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate; 4,5alpha-Dihydro-6beta-methyltestosterone propionate",
            "KEGG: C15331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.64,
        "deltagerr": 7.14,
        "formula": "C23H36O3",
        "id": "cpd11022",
        "inchikey": "OIHORBOMFNFQBP-CMMFVDGISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "4,5alpha-Dihydro-6beta-methyltestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-7.53;1:25:-6.87",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-5alpha-androstane-7,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-5alpha-androstane-7,17-dione",
            "KEGG: C15332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.1,
        "deltagerr": 7.13,
        "formula": "C19H28O3",
        "id": "cpd11023",
        "inchikey": "ONVVZSHYQMOXLN-ZVMDJWLLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "3beta-Hydroxy-5alpha-androstane-7,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.36",
        "pkb": "1:20:-7.15;1:21:-7.76;1:22:-1.33",
        "smiles": "C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate",
            "KEGG: C15333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.07,
        "deltagerr": 7.09,
        "formula": "C23H32O4",
        "id": "cpd11024",
        "inchikey": "JAZBMNIJZWDVQJ-VEWLMHDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.60",
        "pkb": "1:22:-7.68;1:23:-4.97;1:27:-6.90",
        "smiles": "CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one",
            "KEGG: C15334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.75,
        "deltagerr": 6.82,
        "formula": "C21H32O2",
        "id": "cpd11025",
        "inchikey": "YTYDBCHHXXGVEN-KUJXMBTLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.38",
        "pkb": "1:20:-7.55;1:21:-0.88",
        "smiles": "CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Androsten-3beta-ol-16-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-5-androsten-16-one; 5-Androsten-3beta-ol-16-one",
            "KEGG: C15335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.44,
        "deltagerr": 6.87,
        "formula": "C19H28O2",
        "id": "cpd11026",
        "inchikey": "IHHKCVMULSSIQO-RHNZQBAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "5-Androsten-3beta-ol-16-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.20",
        "pkb": "1:20:-7.36;1:21:-1.40",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,4-Dimethyl-4-aza-5alpha-cholestane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,4-Dimethyl-4-aza-5alpha-cholestane",
            "KEGG: C15336"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 49.31,
        "deltagerr": 7.19,
        "formula": "C28H52N",
        "id": "cpd11027",
        "inchikey": "GWWAUGFEXKPHIM-OXKYWHGHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "3beta,4-Dimethyl-4-aza-5alpha-cholestane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:10.29",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[NH+](C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allocholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxycholest-4-ene; Allocholesterol; Coprostenol",
            "KEGG: C15337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.57,
        "deltagerr": 6.9,
        "formula": "C27H46O",
        "id": "cpd11028",
        "inchikey": "UIMGHSAOLFTOBF-DPAQBDIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Allocholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:17.50",
        "pkb": "1:28:-1.70",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one; 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha-androstan-3-one",
            "KEGG: C15338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31FO3",
        "id": "cpd11029",
        "inchikey": "OFGHFEJLUUXXNZ-XNMNPEGYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:13.61;1:23:14.62",
        "pkb": "1:21:-7.35;1:22:-3.38;1:23:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha,17-Dimethyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha,2alpha-Dimethyl-17beta-hydroxy-4-androsten-3-one; 2alpha,17-Dimethyltestosterone",
            "KEGG: C15339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.3,
        "deltagerr": 6.83,
        "formula": "C21H32O2",
        "id": "cpd11030",
        "inchikey": "QLPXACPMYLBLST-BRRPRDELSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "2alpha,17-Dimethyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.51",
        "pkb": "1:20:-4.89;1:21:-0.53",
        "smiles": "C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol; 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20- tetraen-17-ol; 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol",
            "KEGG: C15340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25F3O2",
        "id": "cpd11031",
        "inchikey": "AWUGBSODAQALNP-JPDLMGPVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:12.60",
        "pkb": "1:24:-3.85;1:25:-4.82",
        "smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(F)=C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluorofelbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluorofelbamate",
            "KEGG: C15341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13FN2O4",
        "id": "cpd11032",
        "inchikey": "ZCDHNOUTBZTCLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Fluorofelbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.76;1:16:15.25",
        "pkb": "",
        "smiles": "NC(=O)OCC(F)(COC(N)=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(11)-Dehydro-2alpha,17-dimethyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one; 9(11)-Dehydro-2alpha,17-dimethyltestosterone",
            "KEGG: C15342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.92,
        "deltagerr": 6.74,
        "formula": "C21H30O2",
        "id": "cpd11033",
        "inchikey": "WUWUSCYXVYUKNZ-PDFVNURISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "9(11)-Dehydro-2alpha,17-dimethyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.24",
        "pkb": "1:19:-0.49;1:21:-5.06",
        "smiles": "C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HR1917",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',4''-Di-2-imidazolin-2-yl-2-nitroterephthalanilide dihydrochloride; HR1917",
            "KEGG: C15343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H25Cl2N7O4",
        "id": "cpd11034",
        "inchikey": "QQYQBVHDLFJARZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.0,
        "name": "HR1917",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.85;1:24:14.17;2:1:-7.00;3:1:-7.00",
        "pkb": "1:12:-6.07;1:23:9.24;1:25:-5.09;1:33:-9.94;1:36:9.84",
        "smiles": "O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c([N+](=O)[O-])c1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NSC4928",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine; NSC4928",
            "KEGG: C15344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.52,
        "deltagerr": 2.77,
        "formula": "C9H13N5",
        "id": "cpd11035",
        "inchikey": "JWEGHNQHVNZGHA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "NSC4928",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.08",
        "pkb": "1:2:4.09;1:6:-9.73;1:8:0.49;1:10:-5.21",
        "smiles": "CCCCNc1ncnc2[nH]ncc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-[(Tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17beta-ol; Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether",
            "KEGG: C15345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.74,
        "deltagerr": 7.3,
        "formula": "C24H38O3",
        "id": "cpd11036",
        "inchikey": "OEECLXWCHUIMAU-QDWRAYMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88;1:21:-4.90;1:27:-4.03",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC5CCCCO5)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,17beta-Diacetoxy-5alpha-androstane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,17beta-Diacetoxy-5alpha-androstane; 5alpha-Androstane-3beta,17beta-diol diacetate",
            "KEGG: C15346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.28,
        "deltagerr": 7.24,
        "formula": "C23H36O4",
        "id": "cpd11037",
        "inchikey": "BQIBBYLXJDSLIR-FTQGCKHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "3beta,17beta-Diacetoxy-5alpha-androstane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-6.70;1:27:-7.30",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(Isopropylthio)purine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(Isopropylthio)purine",
            "KEGG: C15347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 180.46,
        "deltagerr": 1.4,
        "formula": "C8H10N4S",
        "id": "cpd11038",
        "inchikey": "AKRVBASKTIDYRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "6-(Isopropylthio)purine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.95",
        "pkb": "1:1:0.79;1:3:-7.84;1:13:2.36",
        "smiles": "CC(C)Sc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(Allylthio)purine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(Allylthio)purine",
            "KEGG: C15348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.54,
        "deltagerr": 1.43,
        "formula": "C8H8N4S",
        "id": "cpd11039",
        "inchikey": "GXEFKTJFALYILZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "6-(Allylthio)purine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.94",
        "pkb": "1:1:0.78;1:3:-7.85;1:13:2.35",
        "smiles": "C=CCSc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one; 4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone",
            "KEGG: C15349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.98,
        "deltagerr": 7.13,
        "formula": "C20H32O3",
        "id": "cpd11040",
        "inchikey": "RNPQQCQDRWIESD-CGAVUXQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.40;1:22:15.07",
        "pkb": "1:19:-2.99;1:21:-7.35;1:22:-2.84",
        "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate",
            "KEGG: C15350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.2,
        "deltagerr": 4.41,
        "formula": "C24H32O4",
        "id": "cpd11041",
        "inchikey": "SPPGAQTVRFMVLJ-ISPHGWFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-7.41;1:26:-6.80",
        "smiles": "CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](OC(=O)CC)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxytestololactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione; 7alpha-Hydroxytestololactone",
            "KEGG: C15351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.17,
        "deltagerr": 6.85,
        "formula": "C19H26O4",
        "id": "cpd11042",
        "inchikey": "FOXXEHXXDDNIKJ-GBHAUCNQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "7alpha-Hydroxytestololactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.02;1:23:14.86",
        "pkb": "1:21:-5.03;1:22:-7.05;1:23:-2.86",
        "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)[C@H](O)CC1=CC(=O)CC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(Dibromomethylene)testosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(Dibromomethylene)-17beta-hydroxyandrost-4-en-3-one; 6-(Dibromomethylene)testosterone",
            "KEGG: C15352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26Br2O2",
        "id": "cpd11043",
        "inchikey": "XDDMZNADWGQPRQ-CERPAYOZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "6-(Dibromomethylene)testosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.38",
        "pkb": "1:20:-5.40;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC(=C(Br)Br)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Methyl-6,7-dehydrotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Methyl-17beta-hydroxyandrosta-4,6-dien-3-one; 17alpha-Methyl-6,7-dehydrotestosterone",
            "KEGG: C15353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.57,
        "deltagerr": 6.82,
        "formula": "C20H28O2",
        "id": "cpd11044",
        "inchikey": "BRQAXEKVGOTNJM-HLXURNFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "17alpha-Methyl-6,7-dehydrotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-4.77;1:21:-0.50",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione",
            "KEGG: C15354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.42,
        "deltagerr": 7.14,
        "formula": "C20H30O3",
        "id": "cpd11045",
        "inchikey": "SLGYIGUMKJYZLP-ZBXKYCABSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.55",
        "pkb": "1:20:-7.09;1:21:-7.70;1:22:-2.99",
        "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxy-5beta-pregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha-Hydroxy-5beta-pregnane-3,20-dione",
            "KEGG: C15355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.21,
        "deltagerr": 7.12,
        "formula": "C21H32O3",
        "id": "cpd11046",
        "inchikey": "XHCCPSKYYJBSAA-JMQWGRHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "11alpha-Hydroxy-5beta-pregnane-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:22:-7.05;1:23:-7.66;1:24:-0.29",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Amino-5alpha-androstan-11beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Amino-5alpha-androstan-11beta-ol",
            "KEGG: C15356"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -14.13,
        "deltagerr": 7.19,
        "formula": "C19H34NO",
        "id": "cpd11047",
        "inchikey": "OMKYOYBEVIPBMI-YISWTCPOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "17beta-Amino-5alpha-androstan-11beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.90",
        "pkb": "1:20:-2.84;1:21:9.89",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesta-3,5-dien-7-one",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholesta-3,5-dien-7-one",
            "KEGG: C15357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.32,
        "deltagerr": 6.84,
        "formula": "C27H42O",
        "id": "cpd11048",
        "inchikey": "TTXJJFWWNDJDNR-IUVLWAHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Cholesta-3,5-dien-7-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:28:-4.85",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-17alpha-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one; 4-Chloro-17alpha-methyltestosterone",
            "KEGG: C15358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.45,
        "deltagerr": 6.9,
        "formula": "C20H29ClO2",
        "id": "cpd11049",
        "inchikey": "SOMOGWLYTLQJGT-XMUHMHRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "4-Chloro-17alpha-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-6.32;1:22:-0.53",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate",
            "KEGG: C15359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H30Br2O3",
        "id": "cpd11050",
        "inchikey": "ZVBFVKPTXOYOHX-WTBQFDOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-5.39;1:27:-7.05",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evadol hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-1,2-bis(p-methoxyphenyl)ethanol hydrochloride; Evadol hydrochloride; beta-Amino-4-methoxy-alpha-(4-methoxyphenyl)benzeneethanol hydrochloride",
            "KEGG: C15360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.53,
        "deltagerr": 2.0,
        "formula": "C16H20ClNO3",
        "id": "cpd11051",
        "inchikey": "SBDJVBDJRLFVCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Evadol hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:13.80;2:1:-7.00",
        "pkb": "1:8:-5.25;1:16:-4.64;1:17:-3.32;1:18:8.89",
        "smiles": "COc1ccc(C([NH3+])C(O)c2ccc(OC)cc2)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Descinolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta,16alpha,17-trihydroxypregna-1,4-diene-3,20-dione; Descinolone",
            "KEGG: C15361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27FO5",
        "id": "cpd11052",
        "inchikey": "DYCBAFABWCTLEN-PMVIMZBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Descinolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.86;1:20:18.59;1:25:13.61;1:26:14.64;1:27:11.83",
        "pkb": "1:23:-5.54;1:24:-8.01;1:25:-3.39;1:26:-3.32;1:27:-4.18",
        "smiles": "CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitroestrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-4-nitroestra-1,3,5(10)-trien-17-one; 4-Nitroestrone",
            "KEGG: C15362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21NO4",
        "id": "cpd11053",
        "inchikey": "WNYWRAYXFFPPGN-QDTBLXIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "4-Nitroestrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.20",
        "pkb": "1:19:-7.48;1:20:-6.69",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta,11alpha-Dihydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta,11alpha-Dihydroxypregn-4-ene-3,20-dione; 6beta,11alpha-Dihydroxyprogesterone",
            "KEGG: C15363"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.22,
        "deltagerr": 6.78,
        "formula": "C21H30O4",
        "id": "cpd11054",
        "inchikey": "KDHBHXVDYRGRDL-KDZLLLCRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "6beta,11alpha-Dihydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40;1:24:14.55",
        "pkb": "1:22:-5.87;1:23:-7.37;1:24:-3.00;1:25:-0.26",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15alpha-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 15alpha-Hydroxypregn-4-ene-3,20-dione; 15alpha-Hydroxyprogesterone",
            "KEGG: C15364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.38,
        "deltagerr": 6.82,
        "formula": "C21H30O3",
        "id": "cpd11055",
        "inchikey": "LEWIUXKKQXGQRR-UOUVBWGTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "15alpha-Hydroxyprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.48;1:20:19.47;1:24:14.90",
        "pkb": "1:22:-4.82;1:23:-7.36;1:24:-2.84",
        "smiles": "CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Pregnene-16alpha,21-diol-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha,21-Dihydroxypregn-4-ene-3,20-dione; 4-Pregnene-16alpha,21-diol-3,20-dione",
            "KEGG: C15365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.61,
        "deltagerr": 6.82,
        "formula": "C21H30O4",
        "id": "cpd11056",
        "inchikey": "XSQXOTFDJSEPRD-ROVFHEEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "4-Pregnene-16alpha,21-diol-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52;1:24:14.81;1:25:13.81",
        "pkb": "1:22:-4.82;1:23:-8.00;1:24:-2.91;1:25:-3.30",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estrone 16-oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyestra-1,3,5(10)-triene-16,17-dione 16-oxime; Estrone 16-oxime",
            "KEGG: C15366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.48,
        "deltagerr": 5.74,
        "formula": "C18H21NO3",
        "id": "cpd11057",
        "inchikey": "IRFSYLYJKJQLIR-VGSXEYKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Estrone 16-oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.32;1:22:12.21",
        "pkb": "1:19:-7.48;1:21:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N\\O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Methoxyandrost-5-en-16beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Methoxyandrost-5-en-16beta-ol",
            "KEGG: C15367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.35,
        "deltagerr": 6.89,
        "formula": "C20H32O2",
        "id": "cpd11058",
        "inchikey": "OUMKTFKBXXEGOM-ZPNXQJJCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "3beta-Methoxyandrost-5-en-16beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.56",
        "pkb": "1:20:-1.24;1:21:-4.13",
        "smiles": "CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O)C[C@@]4(C)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregnanetriolone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3alpha,5beta,20S)-3,17,20-Trihydroxypregnan-11-one; 5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one; Pregnanetriolone",
            "KEGG: C15368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.4,
        "deltagerr": 7.14,
        "formula": "C21H34O4",
        "id": "cpd11059",
        "inchikey": "WKFXHNDWEHDGQD-ZQRGSSBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Pregnanetriolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:18.30;1:24:13.40;1:25:15.11",
        "pkb": "1:22:-7.44;1:23:-1.36;1:24:-3.47;1:25:-3.13",
        "smiles": "C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-3,20-dione; 9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone",
            "KEGG: C15369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd11060",
        "inchikey": "CTXGUGSLVSMAHY-AJMINZBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.08;1:20:19.42;1:25:13.66",
        "pkb": "1:23:-5.16;1:24:-7.36;1:25:-3.39",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16,17-(3',2'-Quinolino)androst-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16,17-(3',2'-Quinolino)androst-5-en-3beta-ol; Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol",
            "KEGG: C15370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.82,
        "deltagerr": 7.42,
        "formula": "C26H31NO",
        "id": "cpd11061",
        "inchikey": "FBJRIAWDMVBAAE-RACKXPAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "16,17-(3',2'-Quinolino)androst-5-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.20",
        "pkb": "1:20:-1.40;1:24:4.83",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1Cc1cc3ccccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione",
            "KEGG: C15371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27BrO3",
        "id": "cpd11062",
        "inchikey": "PFQNFOUXMWTIHZ-MWTXUKJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.26;1:23:14.55",
        "pkb": "1:21:-4.97;1:22:-7.85;1:23:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxytestosterone diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,17beta-Dihydroxyandrost-4-en-3-one diacetate; 11alpha,17beta-dihydroxyandrost-4-en-3-one diacetate; 11alpha-Hydroxytestosterone diacetate",
            "KEGG: C15372"
        ],
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        "comprised_of": null,
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        "deltagerr": 6.88,
        "formula": "C23H32O5",
        "id": "cpd11063",
        "inchikey": "GBEMDSZXTFIZDP-CXJHFUFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "11alpha-Hydroxytestosterone diacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.49",
        "pkb": "1:20:-4.83;1:25:-6.71;1:28:-7.31",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androstan-17beta-ol propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androstan-17beta-ol propionate",
            "KEGG: C15373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.37,
        "deltagerr": 7.27,
        "formula": "C22H36O2",
        "id": "cpd11064",
        "inchikey": "LBGCQMWKTKHISP-WZYQIZRJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "5alpha-Androstan-17beta-ol propionate",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-7.04",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Methyltestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate; 7alpha-Methyltestosterone propionate",
            "KEGG: C15374"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.84,
        "formula": "C23H34O3",
        "id": "cpd11065",
        "inchikey": "JGZZOTUMEGZYFB-UXPCPDBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "7alpha-Methyltestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.80",
        "pkb": "1:20:-4.84;1:25:-7.04",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C",
        "source": "Primary Database"
    },
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        "abbreviation": "Apocholic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid; Apocholic acid",
            "KEGG: C15375"
        ],
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        "comprised_of": null,
        "deltag": -97.95,
        "deltagerr": 6.85,
        "formula": "C24H37O4",
        "id": "cpd11066",
        "inchikey": "XWJTYEGVQBFZHI-IMPNNSMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "Apocholic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:4.61;1:26:18.30",
        "pkb": "1:26:-1.41;1:27:-0.40",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol",
            "KEGG: C15376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.7,
        "deltagerr": 7.2,
        "formula": "C20H34O2",
        "id": "cpd11067",
        "inchikey": "QGKQXZFZOIQFBI-XSWYFRFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30",
        "pkb": "1:20:-1.42;1:21:-0.47",
        "smiles": "C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-5alpha-androst-1-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-5alpha-androst-1-en-3-one",
            "KEGG: C15377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.81,
        "deltagerr": 7.07,
        "formula": "C19H28O2",
        "id": "cpd11068",
        "inchikey": "OKJCFMUGMSVJBG-ABEVXSGRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "17beta-Hydroxy-5alpha-androst-1-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.38",
        "pkb": "1:20:-4.90;1:21:-0.88",
        "smiles": "C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "B-Norcholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-B-norcholest-5-ene; B-Norcholesterol",
            "KEGG: C15378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.39,
        "deltagerr": 6.83,
        "formula": "C26H44O",
        "id": "cpd11069",
        "inchikey": "WEZNLBQEKWESKA-XSLNCIIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "B-Norcholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.20",
        "pkb": "1:24:-1.40",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxylanostane-7,11-dione acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxylanostane-7,11-dione acetate",
            "KEGG: C15379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.27,
        "deltagerr": 9.61,
        "formula": "C32H52O4",
        "id": "cpd11070",
        "inchikey": "WFKYHSDKVGOEMG-BYOCFGTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "3beta-Hydroxylanostane-7,11-dione acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.98",
        "pkb": "1:31:-7.31;1:32:-7.85;1:36:-6.77",
        "smiles": "CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]4(C)[C@@H]3C(=O)C[C@H]2C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione",
            "KEGG: C15380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO4",
        "id": "cpd11071",
        "inchikey": "UJCIAYKVFFBSLE-FJCZRMHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione",
        "notes": [
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            "EQ"
        ],
        "pka": "1:9:18.09;1:20:19.44;1:25:13.62;1:26:14.78",
        "pkb": "1:23:-5.09;1:24:-7.41;1:25:-3.39;1:26:-2.91",
        "smiles": "CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha,9-Difluoro-11beta-hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione; 6alpha,9-Difluoro-11beta-hydroxyprogesterone",
            "KEGG: C15381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28F2O3",
        "id": "cpd11072",
        "inchikey": "GAMLTIKHOQMWBH-WHDPAWKTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "6alpha,9-Difluoro-11beta-hydroxyprogesterone",
        "notes": [
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            "EQ"
        ],
        "pka": "1:9:14.93;1:20:19.38;1:26:13.63",
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        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate",
            "KEGG: C15382"
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        "comprised_of": null,
        "deltag": -175.73,
        "deltagerr": 4.46,
        "formula": "C24H30O6",
        "id": "cpd11073",
        "inchikey": "LMXGPAGGDXVARU-ULHSUKCYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.53;1:27:-7.05;1:30:-6.57",
        "smiles": "CC(=O)Oc1ccc2c(c1)[C@@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phenyl-5-ureido-1,2,4-triazole",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-Phenyl-1,2,4-triazol-3-yl)urea; 3-Phenyl-5-ureido-1,2,4-triazole",
            "KEGG: C15383"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 23.11,
        "deltagerr": 1.93,
        "formula": "C9H9N5O",
        "id": "cpd11074",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "3-Phenyl-5-ureido-1,2,4-triazole",
        "notes": [
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        "pka": "1:4:8.27;1:12:12.44",
        "pkb": "1:1:-5.62;1:3:0.18;1:15:-8.79",
        "smiles": "NC(=O)Nc1nc(-c2ccccc2)n[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12alpha-Hydroxy-5beta-pregnane-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-Hydroxy-5beta-pregnane-3,20-dione",
            "KEGG: C15384"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -73.21,
        "deltagerr": 7.12,
        "formula": "C21H32O3",
        "id": "cpd11075",
        "inchikey": "WOUWWZYKGYDVMI-PHFNMVBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "12alpha-Hydroxy-5beta-pregnane-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
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        "pkb": "1:22:-7.05;1:23:-7.66;1:24:-2.94",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-Nortestololactone",
        "abstract_compound": null,
        "aliases": [
            "Name: A-Nortestololactone; D-Homo-A-nor-17a-oxaandrost-3(5)-ene-2,17-dione",
            "KEGG: C15385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.51,
        "deltagerr": 6.85,
        "formula": "C18H24O3",
        "id": "cpd11076",
        "inchikey": "RTTQARJXLDHUQT-RCMKLKEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "A-Nortestololactone",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:9:18.46",
        "pkb": "1:20:-4.89;1:21:-7.05",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione",
            "KEGG: C15386"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -53.59,
        "deltagerr": 6.85,
        "formula": "C19H24O3",
        "id": "cpd11077",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione",
        "notes": [
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            "EQ"
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        "pka": "",
        "pkb": "1:21:-4.77;1:22:-7.05",
        "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dehydro-9-fluoro-11-oxotestololactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dehydro-9-fluoro-11-oxotestololactone",
            "KEGG: C15387"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21FO4",
        "id": "cpd11078",
        "inchikey": "YIGCZRBQSHBYRL-ZENYQMPMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "1-Dehydro-9-fluoro-11-oxotestololactone",
        "notes": [
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            "EQ"
        ],
        "pka": "1:10:18.68;1:11:17.78",
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        "smiles": "C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Vinylestradiol 3-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Vinylestradiol 3-methyl ether; 3-Methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol",
            "KEGG: C15388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.11,
        "deltagerr": 4.38,
        "formula": "C21H28O2",
        "id": "cpd11079",
        "inchikey": "BFJGDRRSEQORFA-MJCUULBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "17-Vinylestradiol 3-methyl ether",
        "notes": [
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        "pkb": "1:21:-0.61;1:22:-4.82",
        "smiles": "C=C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stilbamidine dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Stilbenedicarboxamidine dihydrochloride; Stilbamidine dihydrochloride",
            "KEGG: C15389"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 62.9,
        "deltagerr": 3.74,
        "formula": "C16H18Cl2N4",
        "id": "cpd11080",
        "inchikey": "BJYYRSDXFXLJIV-SEPHDYHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Stilbamidine dihydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00;3:1:-7.00",
        "pkb": "1:17:-9.31;1:18:11.84;1:19:-9.91;1:20:11.24",
        "smiles": "NC(=[NH2+])c1ccc(/C=C/c2ccc(C(N)=[NH2+])cc2)cc1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione",
            "KEGG: C15390"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O3S2",
        "id": "cpd11081",
        "inchikey": "ROCVZARQFKQHCD-FQRJZAEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:18:19.64",
        "pkb": "1:21:-7.56;1:22:-6.89",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@]45CC(=O)C[C@H](SS4)[C@]35C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one",
            "KEGG: C15391"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -79.77,
        "deltagerr": 7.14,
        "formula": "C21H34O3",
        "id": "cpd11082",
        "inchikey": "QIVOTMOKECOCJC-OCBUSJJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.41;1:23:18.30;1:24:14.67",
        "pkb": "1:22:-7.36;1:23:-1.36;1:24:-2.94",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloro-2-(p-chlorophenyl)-2-phenylethane; 1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene",
            "KEGG: C15392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.19,
        "deltagerr": 1.24,
        "formula": "C14H11Cl3",
        "id": "cpd11083",
        "inchikey": "WGVZTXVTROOVLN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(C(c2ccccc2)C(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chlorobenzhydrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chlorobenzhydrol",
            "KEGG: C15393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.54,
        "deltagerr": 1.02,
        "formula": "C13H11ClO",
        "id": "cpd11084",
        "inchikey": "JGDRELLAZGINQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "2-Chlorobenzhydrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.54",
        "pkb": "1:9:-3.44",
        "smiles": "OC(c1ccccc1)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide; 6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin",
            "KEGG: C15394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H8F3NO3",
        "id": "cpd11085",
        "inchikey": "XUKKGDUMWVJYEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.87",
        "pkb": "1:15:-7.05",
        "smiles": "O=C(Nc1ccc2oc(=O)c3ccccc3c2c1)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyl-19-nortestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4-methylestr-4-en-3-one; 4-Methyl-19-nortestosterone",
            "KEGG: C15395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.26,
        "deltagerr": 4.9,
        "formula": "C19H28O2",
        "id": "cpd11086",
        "inchikey": "LKABUQNJWMHBKS-FIAUESIKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "4-Methyl-19-nortestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:19:-4.67;1:20:-0.88",
        "smiles": "CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@H]2CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Chloro-5-androsten-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Chloro-5-androsten-17beta-ol",
            "KEGG: C15396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.3,
        "deltagerr": 6.9,
        "formula": "C19H29ClO",
        "id": "cpd11087",
        "inchikey": "HYYXUOULPYGCRM-LOVVWNRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "3beta-Chloro-5-androsten-17beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.38",
        "pkb": "1:20:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2-Chloroallylthio)purine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-Chloroallylthio)purine",
            "KEGG: C15397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.39,
        "deltagerr": 2.89,
        "formula": "C8H7ClN4S",
        "id": "cpd11088",
        "inchikey": "DHCQTENXTQSPQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "6-(2-Chloroallylthio)purine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.94",
        "pkb": "1:1:0.77;1:3:-7.86;1:14:2.35",
        "smiles": "C=C(Cl)CSc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10,13-Dimethyl-11-docosyne-10,13-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,13-Dimethyl-11-docosyne-10,13-diol",
            "KEGG: C15398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.76,
        "deltagerr": 4.91,
        "formula": "C24H46O2",
        "id": "cpd11089",
        "inchikey": "SVJREAUWQPERAY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "10,13-Dimethyl-11-docosyne-10,13-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:23:13.16;1:24:13.84",
        "pkb": "1:23:-3.47;1:24:-3.47",
        "smiles": "CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Methyl-5alpha-androstane-11beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Methyl-5alpha-androstane-11beta,17beta-diol",
            "KEGG: C15399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.7,
        "deltagerr": 7.2,
        "formula": "C20H34O2",
        "id": "cpd11090",
        "inchikey": "XAECMTJMUAHJFL-BIQOYULWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "17-Methyl-5alpha-androstane-11beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.07;1:21:14.40",
        "pkb": "1:20:-2.84;1:21:-2.99",
        "smiles": "C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Chloro-11beta-hydroxy-17-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one; 9-Chloro-11beta-hydroxy-17-methyltestosterone",
            "KEGG: C15400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.02,
        "deltagerr": 9.47,
        "formula": "C20H29ClO3",
        "id": "cpd11091",
        "inchikey": "VRTQRHLAZBBCKG-RBZZARIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "9-Chloro-11beta-hydroxy-17-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.31;1:22:13.79;1:23:14.65",
        "pkb": "1:21:-4.97;1:22:-3.29;1:23:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxy-4,17-dimethyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one; 11beta-Hydroxy-4,17-dimethyltestosterone",
            "KEGG: C15401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.56,
        "deltagerr": 6.84,
        "formula": "C21H32O3",
        "id": "cpd11092",
        "inchikey": "WGWIOQHCYQKREK-HWNNUFKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "11beta-Hydroxy-4,17-dimethyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:15.06;1:22:14.40",
        "pkb": "1:20:-4.78;1:21:-2.85;1:22:-2.99",
        "smiles": "CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dehydro-7alpha,17-dimethyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dehydro-7alpha,17-dimethyltestosterone; 17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one",
            "KEGG: C15402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.29,
        "deltagerr": 6.78,
        "formula": "C21H30O2",
        "id": "cpd11093",
        "inchikey": "XPQMZKUPBXMJTQ-VLOLGRDOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "1-Dehydro-7alpha,17-dimethyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.66",
        "pkb": "1:19:-0.53;1:21:-5.02",
        "smiles": "C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydro-21-deoxycortisol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,11beta,17alpha-Trihydroxy-5beta-pregnan-20-one; Tetrahydro-21-deoxycortisol",
            "KEGG: C15403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.94,
        "deltagerr": 7.14,
        "formula": "C21H34O4",
        "id": "cpd11094",
        "inchikey": "VHYUGQIWISVBRT-SUTVCERISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Tetrahydro-21-deoxycortisol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.46;1:23:18.30;1:24:14.91;1:25:12.69",
        "pkb": "1:22:-7.96;1:23:-1.36;1:24:-2.84;1:25:-3.81",
        "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate",
            "KEGG: C15404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -149.83,
        "deltagerr": 7.15,
        "formula": "C23H34O5",
        "id": "cpd11095",
        "inchikey": "RSBZZVJLNTXCGU-FEQOUAIHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.45;1:25:12.68",
        "pkb": "1:22:-7.46;1:23:-8.11;1:25:-3.81;1:28:-6.83",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Carbomethoxyandrost-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Carbomethoxyandrost-5-en-3beta-ol; 3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester",
            "KEGG: C15405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.45,
        "deltagerr": 6.89,
        "formula": "C21H32O3",
        "id": "cpd11096",
        "inchikey": "WGYHVQYXJNPQAA-WPWXJNKXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "17beta-Carbomethoxyandrost-5-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20",
        "pkb": "1:20:-1.40;1:23:-7.07",
        "smiles": "COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Androst-1-ene-3,11,17-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Androst-1-ene-3,11,17-trione",
            "KEGG: C15406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.53,
        "deltagerr": 7.06,
        "formula": "C19H24O3",
        "id": "cpd11097",
        "inchikey": "NYLSQMMWVJMFFO-XNTXBEAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "5alpha-Androst-1-ene-3,11,17-trione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:19.66",
        "pkb": "1:20:-4.95;1:21:-7.87;1:22:-7.23",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione",
            "KEGG: C15407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.46,
        "deltagerr": 9.48,
        "formula": "C20H27ClO3",
        "id": "cpd11098",
        "inchikey": "XRYZUTZZFFLDKN-MWTXUKJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.20;1:13:19.95;1:23:14.55",
        "pkb": "1:21:-5.00;1:22:-7.94;1:23:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Fluorotestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate; 2alpha-Fluorotestosterone propionate",
            "KEGG: C15408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd11099",
        "inchikey": "DKDMFHJMQAAUII-UNIYACPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "2alpha-Fluorotestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.03;1:18:17.43",
        "pkb": "1:20:-5.67;1:25:-7.06",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate",
            "KEGG: C15409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.0,
        "deltagerr": 6.82,
        "formula": "C21H30O3",
        "id": "cpd11100",
        "inchikey": "MXTKBLVVTKERGO-ZKHIMWLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.48",
        "pkb": "1:19:-4.89;1:23:-7.04",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane; 1-Chloro-2-[1-(4-chlorophenyl)ethyl]benzene",
            "KEGG: C15410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 175.34,
        "deltagerr": 0.92,
        "formula": "C14H12Cl2",
        "id": "cpd11101",
        "inchikey": "MVWVMBLDBKTOJG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(c1ccc(Cl)cc1)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-1,2-diphenylethylamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-1,2-diphenylethylamine hydrochloride; beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride",
            "KEGG: C15411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 205.52,
        "deltagerr": 1.31,
        "formula": "C14H15Cl2N",
        "id": "cpd11102",
        "inchikey": "GVKJUMBEYUTLLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "2-Chloro-1,2-diphenylethylamine hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:16:8.42",
        "smiles": "[Cl-].[NH3+]C(c1ccccc1)C(Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4-methylandrost-4-en-3-one; 4-Methyltestosterone",
            "KEGG: C15412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.4,
        "deltagerr": 6.88,
        "formula": "C20H30O2",
        "id": "cpd11103",
        "inchikey": "RSOKUNXLBOCFIH-INAMJSSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "4-Methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.38",
        "pkb": "1:20:-4.76;1:21:-0.88",
        "smiles": "CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one",
            "KEGG: C15413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.07,
        "deltagerr": 6.87,
        "formula": "C22H34O2",
        "id": "cpd11104",
        "inchikey": "WSGNVOUHNLZNHQ-OFUYBIASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.55;1:21:-0.53",
        "smiles": "CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Fluorotestosterone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate; 6alpha-Fluorotestosterone acetate",
            "KEGG: C15414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29FO3",
        "id": "cpd11105",
        "inchikey": "WPNUMSNCHRJGOV-CWFJNAJYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "6alpha-Fluorotestosterone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.32",
        "pkb": "1:20:-6.17;1:25:-7.07",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phenyltetrazole-5-thiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenyl-5-mercaptotetrazole; 1-Phenyltetrazole-5-thiol",
            "KEGG: C15415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.22,
        "deltagerr": 2.14,
        "formula": "C7H6N4S",
        "id": "cpd11106",
        "inchikey": "GGZHVNZHFYCSEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "1-Phenyltetrazole-5-thiol",
        "notes": [
            "GC"
        ],
        "pka": "1:12:7.41",
        "pkb": "1:9:-4.86;1:10:-1.94",
        "smiles": "Sc1nnnn1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Ketodihydrotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-5alpha-androstan-3,6-dione; 6-Ketodihydrotestosterone",
            "KEGG: C15416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.1,
        "deltagerr": 7.13,
        "formula": "C19H28O3",
        "id": "cpd11107",
        "inchikey": "SOQWQZZNPGBTQR-YDOJUKJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "6-Ketodihydrotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:19.50;1:22:19.38",
        "pkb": "1:20:-7.10;1:21:-7.74;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Acetoxy-5alpha-pregnan-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Acetoxy-5alpha-pregnan-20-one; 3beta-Hydroxy-5alpha-pregnan-20-one acetate",
            "KEGG: C15417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.38,
        "deltagerr": 7.21,
        "formula": "C23H36O3",
        "id": "cpd11108",
        "inchikey": "GFHOQCXDABGYAL-POBGKJHXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "3beta-Acetoxy-5alpha-pregnan-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:22:-7.52;1:26:-6.84",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(alpha-Phenylethyl)semioxamazide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(alpha-Methylbenzyl)semioxamazide; 5-(alpha-Phenylethyl)semioxamazide",
            "KEGG: C15418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.87,
        "deltagerr": 1.57,
        "formula": "C10H13N3O2",
        "id": "cpd11109",
        "inchikey": "UQXPGBTUPFWHEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "5-(alpha-Phenylethyl)semioxamazide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.71;1:6:10.60",
        "pkb": "1:4:-6.30;1:7:2.25",
        "smiles": "CC(NC(=O)C(=O)NN)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Phenylcyclopropanecarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-Phenylcyclopropanecarboxylic acid",
            "KEGG: C15419"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.17,
        "deltagerr": 1.63,
        "formula": "C10H9O2",
        "id": "cpd11110",
        "inchikey": "AHDDRJBFJBDEPW-DTWKUNHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "trans-2-Phenylcyclopropanecarboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.54",
        "pkb": "",
        "smiles": "O=C([O-])[C@@H]1C[C@H]1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Pregn-2-en-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Pregn-2-en-20-one",
            "KEGG: C15420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.47,
        "deltagerr": 7.13,
        "formula": "C21H32O",
        "id": "cpd11111",
        "inchikey": "PERPPAKFLWZECF-QYYVTAPASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "5alpha-Pregn-2-en-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:22:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-5alpha-androst-2-en-17beta-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-5alpha-androst-2-en-17beta-ol acetate",
            "KEGG: C15421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.84,
        "deltagerr": 7.14,
        "formula": "C22H34O2",
        "id": "cpd11112",
        "inchikey": "BNUOBHYLRSENSB-BHXFFAOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "2-Methyl-5alpha-androst-2-en-17beta-ol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.00",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one; 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one",
            "KEGG: C15422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.55,
        "deltagerr": 7.54,
        "formula": "C25H40O3",
        "id": "cpd11113",
        "inchikey": "NKYKRIBPUJYTRX-SCDCJRKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-4.90;1:21:-7.41;1:24:-4.03",
        "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC4CCCCO4)CC[C@@H]32)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,17beta-Diacetoxyandrost-4-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,17beta-Diacetoxyandrost-4-ene; Androst-4-ene-3alpha,17beta-diol diacetate",
            "KEGG: C15423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.9,
        "deltagerr": 6.93,
        "formula": "C23H34O4",
        "id": "cpd11114",
        "inchikey": "FKDRTPPOFBKQAT-KVWWBZGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "3alpha,17beta-Diacetoxyandrost-4-ene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.31;1:27:-6.71",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Estradiol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Estradiol 3-phosphate; Estra-1,3,5(10)-triene-3,17beta-diol 3-(dihydrogen phosphate); Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate",
            "KEGG: C15424"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -236.04,
        "deltagerr": 4.32,
        "formula": "C18H23O5P",
        "id": "cpd11115",
        "inchikey": "HRGSZQQJTWZVHP-ZBRFXRBCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "17beta-Estradiol 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.38;1:22:1.79;1:23:6.75",
        "pkb": "1:19:-0.88",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Deoxycorticosterone hydrogen succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Deoxycorticosterone hydrogen succinate; 21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione; 21-Hydroxypregn-4-ene-3,20-dione hydrogen succinate",
            "KEGG: C15425"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.43,
        "deltagerr": 6.89,
        "formula": "C25H33O6",
        "id": "cpd11116",
        "inchikey": "CYWICJWKZPXJSA-PQWRYPMOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "11-Deoxycorticosterone hydrogen succinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.54;1:20:17.17;1:30:3.74",
        "pkb": "1:22:-4.81;1:23:-8.07;1:27:-7.01",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Bis[(iodomercuri)methyl]-p-dioxane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Bis[(iodomercuri)methyl]-p-dioxane",
            "KEGG: C15426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.1,
        "deltagerr": 1.76,
        "formula": "C6H10Hg2I2O2",
        "id": "cpd11117",
        "inchikey": "NZOHALCQLXDJDI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.0,
        "name": "2,5-Bis[(iodomercuri)methyl]-p-dioxane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.87;1:6:-4.56",
        "smiles": "I[Hg]CC1COC(C[Hg]I)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-1,2-bis(p-chlorophenyl)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-1,2-bis(p-chlorophenyl)ethanol",
            "KEGG: C15427"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.9,
        "deltagerr": 0.91,
        "formula": "C14H14Cl2NO",
        "id": "cpd11118",
        "inchikey": "ILMMSBJXXQIEEM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "2-Amino-1,2-bis(p-chlorophenyl)ethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:13.74",
        "pkb": "1:17:-3.35;1:18:8.81",
        "smiles": "[NH3+]C(c1ccc(Cl)cc1)C(O)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Madecassol",
        "abstract_compound": null,
        "aliases": [
            "Name: Asiaticoside; Madecassol",
            "KEGG: C15428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -608.22,
        "deltagerr": 13.61,
        "formula": "C48H78O19",
        "id": "cpd11119",
        "inchikey": "WYQVAPGDARQUBT-FGWHUCSPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 958.0,
        "name": "Madecassol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:42:11.75;1:43:14.54;1:44:13.02;1:53:12.20;1:64:13.44;1:65:15.08;1:66:12.58;1:67:13.95",
        "pkb": "1:42:-3.96;1:43:-3.68;1:44:-3.65;1:53:-3.95;1:64:-3.61;1:65:-3.68;1:66:-3.95;1:67:-3.69",
        "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortisone 21-succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate); 21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-3,11,20-trione; Cortisone 21-succinate",
            "KEGG: C15429"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -237.88,
        "deltagerr": 6.85,
        "formula": "C25H31O8",
        "id": "cpd11120",
        "inchikey": "WVSVAJGDZIWYBX-WFLBVZAHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "Cortisone 21-succinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.43;1:20:16.24;1:25:12.60;1:32:3.66",
        "pkb": "1:22:-4.87;1:25:-3.85;1:29:-7.06",
        "smiles": "C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estrone 17-O-carboxymethyloxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyestra-1,3,5(10)-trien-17-one O-(carboxymethyl)oxime; Estrone 17-O-carboxymethyloxime",
            "KEGG: C15430"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -43.36,
        "deltagerr": 5.78,
        "formula": "C20H24NO4",
        "id": "cpd11121",
        "inchikey": "UZKYYNQEKCAXLJ-YBFXVWRFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Estrone 17-O-carboxymethyloxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.33;1:24:3.99",
        "pkb": "1:19:2.69;1:20:-5.45",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\\OCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha,17alpha-Pregn-20-yn-17beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Ethynyl-5alpha-androstan-17beta-ol; 5alpha,17alpha-Pregn-20-yn-17beta-ol",
            "KEGG: C15431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.09,
        "deltagerr": 8.98,
        "formula": "C21H32O",
        "id": "cpd11122",
        "inchikey": "DNZAUZMYWADSJC-OGNRNXDYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "5alpha,17alpha-Pregn-20-yn-17beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:17.59",
        "pkb": "1:20:-1.66",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flurogestone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione 17-acetate; 9alpha-Fluoro-11-hydroxy,17alpha-acetoxyprogesterone; Flurogestone acetate",
            "KEGG: C15432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31FO5",
        "id": "cpd11123",
        "inchikey": "JKQQZJHNUVDHKP-FQJIPJFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Flurogestone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.29;1:17:13.65;1:24:17.65",
        "pkb": "1:15:-5.08;1:17:-3.39;1:25:-8.07;1:29:-6.99",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione",
            "KEGG: C15433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.59,
        "deltagerr": 3.05,
        "formula": "C17H9NO4",
        "id": "cpd11124",
        "inchikey": "PMLCEENQQZJEMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-7.09;1:21:-0.23;1:22:-4.43",
        "smiles": "O=C1C=CC(=O)N1c1ccc2c(c1)oc(=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxy-12alpha-methyltestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one; 11beta-Hydroxy-12alpha-methyltestosterone",
            "KEGG: C15434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.82,
        "deltagerr": 6.78,
        "formula": "C20H30O3",
        "id": "cpd11125",
        "inchikey": "RYEZPKROXBMJEA-ZNNJTFIOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "11beta-Hydroxy-12alpha-methyltestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.53;1:21:14.37;1:22:14.98",
        "pkb": "1:20:-4.84;1:21:-2.95;1:22:-2.93",
        "smiles": "C[C@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@H](O)[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenbutatin oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis[tris(2-methyl-2-phenylpropyl)tin]oxide; Fenbutatin oxide",
            "KEGG: C15435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.93,
        "deltagerr": 1.45,
        "formula": "C60H78OSn2",
        "id": "cpd11126",
        "inchikey": "HOXINJBQVZWYGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1052.0,
        "name": "Fenbutatin oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-3.04",
        "smiles": "CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)O[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Didecyldimethylammonium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Didecyldimethylammonium chloride; N-Decyl-N,N-dimethyl-1-decanaminium chloride",
            "KEGG: C15436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.96,
        "deltagerr": 2.53,
        "formula": "C22H48ClN",
        "id": "cpd11127",
        "inchikey": "RUPBZQFQVRMKDG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 35.0,
        "name": "Didecyldimethylammonium chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "",
        "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,5-Triphenylcyclohexane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5-Triphenylcyclohexane",
            "KEGG: C15437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 345.43,
        "deltagerr": 2.4,
        "formula": "C24H24",
        "id": "cpd11128",
        "inchikey": "YVPJVAWPIRGOJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "1,3,5-Triphenylcyclohexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc(C2CC(c3ccccc3)CC(c3ccccc3)C2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Butoxyethyl phthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(2-butoxyethyl)phthalate; beta-Butoxyethyl phthalate",
            "KEGG: C15438"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 135.19,
        "deltagerr": 1.56,
        "formula": "C20H30O6",
        "id": "cpd11129",
        "inchikey": "CMCJNODIWQEOAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "beta-Butoxyethyl phthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-6.67;1:16:-7.32;1:17:-3.84;1:21:-4.44",
        "smiles": "CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenyl-P",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methacryloyloxyethyl phenyl phosphate; Phenyl-P",
            "KEGG: C15439"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.09,
        "deltagerr": 1.15,
        "formula": "C12H14O6P",
        "id": "cpd11130",
        "inchikey": "LYRWNAXKUQELGU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Phenyl-P",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.38",
        "pkb": "1:11:-6.84",
        "smiles": "C=C(C)C(=O)OCCOP(=O)([O-])Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate",
            "KEGG: C15440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -175.73,
        "deltagerr": 4.46,
        "formula": "C24H30O6",
        "id": "cpd11131",
        "inchikey": "LMXGPAGGDXVARU-LSLXWZMWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.53;1:27:-7.05;1:30:-6.57",
        "smiles": "CC(=O)Oc1ccc2c(c1)[C@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesteryl linoleate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate; Cholesteryl linoleate",
            "KEGG: C15441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.76,
        "deltagerr": 7.11,
        "formula": "C45H76O2",
        "id": "cpd11132",
        "inchikey": "NAACPBBQTFFYQB-LJAITQKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "Cholesteryl linoleate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:31:-7.04",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Androstene-3beta,16beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Androstene-3beta,16beta-diol",
            "KEGG: C15442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.0,
        "deltagerr": 6.88,
        "formula": "C19H30O2",
        "id": "cpd11133",
        "inchikey": "CVCDJRPXEWJAAY-DSEYRMEUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "5-Androstene-3beta,16beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.20;1:21:18.56",
        "pkb": "1:20:-1.63;1:21:-1.01",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol; 3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol",
            "KEGG: C15443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.79,
        "deltagerr": 4.3,
        "formula": "C21H28O3",
        "id": "cpd11134",
        "inchikey": "GVKVGOGUDSJCLX-OFELHODLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:13.62;1:20:15.16",
        "pkb": "1:19:-3.34;1:20:-3.16;1:21:-4.85",
        "smiles": "C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one; 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one",
            "KEGG: C15444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31FO3",
        "id": "cpd11135",
        "inchikey": "OFGHFEJLUUXXNZ-JBPADPLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:13.61;1:23:14.62",
        "pkb": "1:21:-7.35;1:22:-3.38;1:23:-2.99",
        "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'H-5alpha-Cholest-2-eno[3,2-b]indole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'H-5alpha-Cholest-2-eno[3,2-b]indole",
            "KEGG: C15445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.56,
        "deltagerr": 7.5,
        "formula": "C33H49N",
        "id": "cpd11136",
        "inchikey": "UJPMSSIEJPGKGY-YHPMGPRQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "1'H-5alpha-Cholest-2-eno[3,2-b]indole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:17.18",
        "pkb": "",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-Fluorotestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate; 6beta-Fluorotestosterone propionate",
            "KEGG: C15446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd11137",
        "inchikey": "GACKBTMUYYITHY-XMWFLPSHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "6beta-Fluorotestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.32",
        "pkb": "1:21:-6.17;1:25:-7.10",
        "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-Fluorotestosterone propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate; 16alpha-Fluorotestosterone propionate",
            "KEGG: C15447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31FO3",
        "id": "cpd11138",
        "inchikey": "AFBZBYQKIMBONK-ZELOLHMESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "16alpha-Fluorotestosterone propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.52",
        "pkb": "1:21:-4.81;1:25:-7.05",
        "smiles": "CCC(=O)O[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,2-Diphenylcyclobutane",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-1,2-Diphenylcyclobutane",
            "KEGG: C15449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 225.98,
        "deltagerr": 1.88,
        "formula": "C16H16",
        "id": "cpd11139",
        "inchikey": "AERGGMDNGDDGPI-HOTGVXAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "trans-1,2-Diphenylcyclobutane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc([C@@H]2CC[C@H]2c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S 1033",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9alpha,11alpha,13E)-9,11-Dihydroxyprosta-5,13-dien-1-oic acid monosodium salt; S 1033",
            "KEGG: C15450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 223.72,
        "deltagerr": 2.12,
        "formula": "C20H33NaO4",
        "id": "cpd11140",
        "inchikey": "WESGECMANBOOPN-CYMBGFKMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "S 1033",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.36;1:23:15.22;1:24:14.51;2:1:3.09",
        "pkb": "1:23:-2.87;1:24:-2.89",
        "smiles": "CCCCCC/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hinokitiol glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Hinokitiol glucoside; beta-Thujaplicin 2-O-beta-D-glucoside",
            "KEGG: C15451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.45,
        "deltagerr": 1.42,
        "formula": "C16H22O7",
        "id": "cpd11141",
        "inchikey": "IBEQWTPAYJQNDR-IBEHDNSVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Hinokitiol glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.20;1:20:14.42;1:21:13.20;1:23:15.03",
        "pkb": "1:10:-5.04;1:12:-6.21;1:18:-4.27;1:19:-3.95;1:20:-3.68;1:21:-3.65;1:23:-2.98",
        "smiles": "CC(C)c1cccc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diaminostilbene dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diaminostilbene dihydrochloride",
            "KEGG: C15452"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 226.93,
        "deltagerr": 1.49,
        "formula": "C14H14Cl2N2",
        "id": "cpd11142",
        "inchikey": "QHDAFTKIEDDTPV-SEPHDYHBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "4,4'-Diaminostilbene dihydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00;3:1:-7.00",
        "pkb": "1:15:4.58;1:16:3.83",
        "smiles": "Nc1ccc(/C=C/c2ccc(N)cc2)cc1.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doisynoestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Doisynoestrol; cis-1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2- phenanthrenecarboxylic acid; cis-1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid",
            "KEGG: C15453"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 140.41,
        "deltagerr": 3.3,
        "formula": "C19H21O3",
        "id": "cpd11143",
        "inchikey": "HZZSXUIUESWVSS-PKOBYXMFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Doisynoestrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.44",
        "pkb": "1:21:-4.83",
        "smiles": "CC[C@H]1c2ccc3cc(OC)ccc3c2CC[C@@]1(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexestrol monomethyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: (R*,S*)-4-[1-Ethyl-2-(4-methoxyphenyl)butyl]phenol; Hexestrol monomethyl ether",
            "KEGG: C15454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 213.82,
        "deltagerr": 1.6,
        "formula": "C19H24O2",
        "id": "cpd11144",
        "inchikey": "ITRDPYNINWIWLM-MOPGFXCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Hexestrol monomethyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.23",
        "pkb": "1:17:-5.45;1:20:-4.82",
        "smiles": "CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium molybdate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium molybdate; Sodium molybdate(VI)",
            "KEGG: C15455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "MoNa2O4",
        "id": "cpd11145",
        "inchikey": "TVXXNOYZHKPKGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Sodium molybdate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-2.30;1:5:3.30;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=[Mo](=O)([O-])[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone",
            "KEGG: C15456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.16,
        "deltagerr": 6.81,
        "formula": "C19H24O4",
        "id": "cpd11146",
        "inchikey": "HRUQCNZVKJAMRO-KCZNZURUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.38;1:17:14.81",
        "pkb": "1:17:-2.88;1:18:-5.04;1:23:-7.05",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-4-Methoxy-4'-nitrostilbene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane; trans-4-Methoxy-4'-nitrostilbene oxide",
            "KEGG: C15457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13NO4",
        "id": "cpd11147",
        "inchikey": "CTPLJPLKYKCNAY-GJZGRUSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "trans-4-Methoxy-4'-nitrostilbene oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-4.16;1:17:-4.93",
        "smiles": "COc1ccc([C@@H]2O[C@H]2c2ccc([N+](=O)[O-])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol; (alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2-pyridineethanol",
            "KEGG: C15458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 253.54,
        "deltagerr": 2.08,
        "formula": "C22H23NO2",
        "id": "cpd11148",
        "inchikey": "AAIGFEFEYXEACA-FCHUYYIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "(alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:13.57",
        "pkb": "1:10:4.27;1:21:-4.82;1:24:-3.42",
        "smiles": "CC[C@@](O)(c1ccc(OC)cc1)[C@@H](c1ccccc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone; 13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone",
            "KEGG: C15459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.49,
        "deltagerr": 7.47,
        "formula": "C20H28O4",
        "id": "cpd11149",
        "inchikey": "IAEXPESVUCYINT-AIRXXWQKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.94",
        "pkb": "1:18:-5.45;1:19:-5.73;1:24:-7.07",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)/C(=C\\O)C[C@@]43C)[C@@H]1CCC(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one",
            "KEGG: C15460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.76,
        "deltagerr": 6.88,
        "formula": "C20H30O2",
        "id": "cpd11150",
        "inchikey": "XYSMGHMDSVPTRB-JXCDLVPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.35;1:21:-0.49",
        "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate; 17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17-dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno-15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate",
            "KEGG: C15461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H32O6",
        "id": "cpd11151",
        "inchikey": "PSLJWFDKICJBAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.40",
        "pkb": "1:24:-6.63;1:31:-7.13;1:32:-7.64",
        "smiles": "CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)=O)CCC4C34C=CC2(C1)C1C(=O)OC(=O)C14",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid; cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid",
            "KEGG: C15462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.93,
        "deltagerr": 2.31,
        "formula": "C15H19NO3",
        "id": "cpd11152",
        "inchikey": "CMZIZIPSUFOSEU-RISCZKNCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:3.62",
        "pkb": "1:9:8.21;1:18:-4.91",
        "smiles": "COc1ccc2c(c1)CC[NH+]1C[C@H](C(=O)[O-])CC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol",
            "KEGG: C15463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.66,
        "deltagerr": 1.37,
        "formula": "C18H21FO",
        "id": "cpd11153",
        "inchikey": "IPXYROUXWHVCDA-ZWKOTPCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.23",
        "pkb": "1:17:-5.45",
        "smiles": "CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone",
            "KEGG: C15464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 295.09,
        "deltagerr": 2.14,
        "formula": "C17H30O",
        "id": "cpd11154",
        "inchikey": "AMSKYRSZBKQWMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:19.64",
        "pkb": "1:18:-7.27",
        "smiles": "CC(=O)CCCCCCCCCCC1C=CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester",
            "KEGG: C15465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.55,
        "deltagerr": 2.63,
        "formula": "C17H30O3",
        "id": "cpd11155",
        "inchikey": "JXXIAKRPDCYUOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-4.20;1:20:-7.02",
        "smiles": "COC(=O)CCCCCCCCCCC1CCC2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid",
            "KEGG: C15466"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.81,
        "deltagerr": 2.96,
        "formula": "C17H10NO5",
        "id": "cpd11156",
        "inchikey": "HHGLRTMNBJCNJN-FPLPWBNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.11;1:23:2.88",
        "pkb": "1:15:-7.06;1:19:-2.38",
        "smiles": "O=C([O-])/C=C\\C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone; 6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21-carboxylic acid, gamma-lactone",
            "KEGG: C15467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30O3",
        "id": "cpd11157",
        "inchikey": "OUBYDRMNFCCAQT-CNGBPTJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:24:-6.83;1:25:-0.55",
        "smiles": "C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C45CC4CC[C@]35C)[C@@H]1CC[C@@]21C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol",
            "KEGG: C15468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O2",
        "id": "cpd11158",
        "inchikey": "WKAFEMWJRKMDQQ-QRNXFCNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:17.59",
        "pkb": "1:18:-1.70;1:21:-0.52",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C45CC4CC[C@]5(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bismuth",
        "abstract_compound": null,
        "aliases": [
            "Name: Bismuth",
            "KEGG: C15471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3Bi",
        "id": "cpd11159",
        "inchikey": "BPBOBPIKWGUSQG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Bismuth",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[BiH3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germanium",
        "abstract_compound": null,
        "aliases": [
            "Name: Germanium",
            "KEGG: C15472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H4Ge",
        "id": "cpd11160",
        "inchikey": "QUZPNFFHZPRKJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Germanium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[GeH4]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lithium",
        "abstract_compound": null,
        "aliases": [
            "Name: Lithium",
            "KEGG: C15473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HLi",
        "id": "cpd11161",
        "inchikey": "SIAPCJWMELPYOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 7.0,
        "name": "Lithium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[LiH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Tropolone; Tropomyosins; tropolone",
            "KEGG: C15474",
            "MetaCyc: CPD-7024",
            "PlantCyc: CPD-7024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.07,
        "deltagerr": 1.04,
        "formula": "C7H6O2",
        "id": "cpd11162",
        "inchikey": "MDYOLVRUBBJPFM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Tropolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.26",
        "pkb": "1:8:-5.23;1:9:-2.80",
        "smiles": "O=c1cccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "U 0521",
        "abstract_compound": null,
        "aliases": [
            "Name: U 0521",
            "KEGG: C15475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.3,
        "deltagerr": 1.12,
        "formula": "C10H12O3",
        "id": "cpd11163",
        "inchikey": "VDQLKIBLTMPAHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "U 0521",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.89;1:9:17.16;1:13:11.87",
        "pkb": "1:7:-7.26;1:12:-7.50;1:13:-6.33",
        "smiles": "CC(C)C(=O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norselegiline",
        "abstract_compound": null,
        "aliases": [
            "Name: Norselegiline",
            "KEGG: C15476"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 144.52,
        "deltagerr": 5.42,
        "formula": "C12H16N",
        "id": "cpd11164",
        "inchikey": "UUFAJPMQSFXDFR-LLVKDONJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Norselegiline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:9.06",
        "smiles": "C#CC[NH2+][C@H](C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGP 28014",
        "abstract_compound": null,
        "aliases": [
            "Name: CGP 28014",
            "KEGG: C15477"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 44.97,
        "deltagerr": 3.63,
        "formula": "C12H20N3O",
        "id": "cpd11165",
        "inchikey": "MEYPAYJYAZKERR-JLHYYAGUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "CGP 28014",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:8.52",
        "pkb": "1:7:-8.87;1:8:10.28;1:10:-7.59",
        "smiles": "CCCN(/C=[NH+]/c1cccc(=O)[nH]1)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Fucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2,6-dideoxy-D-galactose; D-Fucosamine",
            "KEGG: C15478"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.87,
        "deltagerr": 0.43,
        "formula": "C6H14NO4",
        "id": "cpd11166",
        "inchikey": "TVTGZVYLUHVBAJ-GASJEMHNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "D-Fucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.73;1:9:14.49;1:10:13.04",
        "pkb": "1:4:-6.12;1:7:-4.22;1:8:8.23;1:9:-3.51;1:10:-3.60",
        "smiles": "C[C@H]1OC(O)[C@H]([NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Quinovosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-2,6-dideoxy-D-glucose; D-Quinovosamine",
            "KEGG: C15479"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.87,
        "deltagerr": 0.43,
        "formula": "C6H14NO4",
        "id": "cpd11167",
        "inchikey": "TVTGZVYLUHVBAJ-IVMDWMLBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "D-Quinovosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.49;1:6:13.04;1:11:11.73",
        "pkb": "1:4:-3.51;1:6:-3.60;1:8:8.23;1:9:-6.12;1:11:-4.22",
        "smiles": "C[C@H]1OC(O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-fucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2,6-dideoxy-D-galactose; N-Acetyl-D-fucosamine",
            "KEGG: C15480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd11168",
        "inchikey": "XOCCAGJZGBCJME-IANFNVNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "N-Acetyl-D-fucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.63;1:8:12.89;1:9:14.52;1:10:13.57",
        "pkb": "1:4:-4.52;1:7:-4.23;1:9:-3.52;1:10:-3.60;1:13:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-quinovosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2,6-dideoxy-D-glucose; N-Acetyl-D-quinovosamine",
            "KEGG: C15481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd11169",
        "inchikey": "XOCCAGJZGBCJME-ZQLGFOCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "N-Acetyl-D-quinovosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.52;1:6:13.57;1:8:12.89;1:11:11.63",
        "pkb": "1:4:-3.52;1:6:-3.60;1:9:-4.52;1:11:-4.23;1:14:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](C)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacitracin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacitracin A",
            "KEGG: C15482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -405.79,
        "deltagerr": 8.16,
        "formula": "C66H103N17O16S",
        "id": "cpd11170",
        "inchikey": "CLKOFPXJLQSYAH-ABRJDSQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1421.0,
        "name": "Bacitracin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:42:3.81;1:56:12.29;1:60:13.26;1:64:11.61;1:100:3.19",
        "pkb": "1:7:8.43;1:69:9.63;1:83:6.53",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC[NH3+])NC2=O)[C@@H](C)CC)CS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-5alpha-pregnane-20-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha-tetrahydroprogesterone; 3-beta-hydroxy-5-alpha-pregnane-20-one; 3beta-Hydroxy-5alpha-pregnane-20-one; Allopregnanolone; allopregnanolone",
            "KEGG: C15484",
            "MetaCyc: 3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE",
            "PlantCyc: 3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.93,
        "deltagerr": 7.19,
        "formula": "C21H34O2",
        "id": "cpd11171",
        "inchikey": "AURFZBICLPNKBZ-FZCSVUEKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "3beta-Hydroxy-5alpha-pregnane-20-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.40;1:22:18.30",
        "pkb": "1:22:-1.36;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Deoxymugineic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-azetidinebutanoic acid; 2'-Deoxymugineic acid; 2'-deoxymugineate; 2'-deoxymugineic acid",
            "AraCyc: CPD-7227",
            "BrachyCyc: CPD-7227",
            "CornCyc: CPD-7227",
            "KEGG: C15485",
            "MetaCyc: CPD-7227"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -234.91,
        "deltagerr": 1.35,
        "formula": "C12H18N2O7",
        "id": "cpd11172",
        "inchikey": "CUZKLRTTYZOCSD-JVIMKECRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "2'-Deoxymugineic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.05;1:13:3.64;1:15:14.24;1:20:1.75",
        "pkb": "1:1:5.99;1:6:10.04;1:15:-3.82",
        "smiles": "O=C([O-])C(O)CC[NH2+][C@@H](CCN1CC[C@H]1C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3''-Deamino-3''-oxonicotianamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3''-Deamino-3''-oxonicotianamine; 3''-deamino-3''-oxonicotianamine",
            "AraCyc: CPD-7228",
            "BrachyCyc: CPD-7228",
            "CornCyc: CPD-7228",
            "KEGG: C15486",
            "MetaCyc: CPD-7228"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -74.61,
        "deltagerr": 1.75,
        "formula": "C12H16N2O7",
        "id": "cpd11173",
        "inchikey": "PSBHIGYNXQIUQY-YUMQZZPRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "3''-Deamino-3''-oxonicotianamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.00;1:10:19.79;1:13:3.05;1:20:1.72",
        "pkb": "1:1:5.89;1:6:9.84",
        "smiles": "O=C([O-])C(=O)CC[NH2+][C@@H](CCN1CC[C@H]1C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoroacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoroacetaldehyde; fluoroacetaldehyde",
            "KEGG: C15488",
            "MetaCyc: CPD-12708",
            "PlantCyc: CPD-12708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3FO",
        "id": "cpd11174",
        "inchikey": "YYDWYJJLVYDJLV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Fluoroacetaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.67",
        "pkb": "1:3:-7.62",
        "smiles": "O=CCF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indaccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (indol-3 yl)acetyl-CoA; (indolyl)acetyl-CoA; S-2-(Indol-3-yl)acetyl-CoA; S-2-(indol-3 yl)acetyl-CoA; S-2-(indol-3-yl)acetyl-CoA; indol-3-ylacetyl-CoA",
            "BiGG: indaccoa",
            "KEGG: C15489",
            "MetaCyc: S-2-INDOL-3-YLACETYL-COA",
            "iAF692: indaccoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -336.83,
        "deltagerr": 2.12,
        "formula": "C31H39N8O17P3S",
        "id": "cpd11175",
        "inchikey": "WXOGUAPLOCTRFO-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.0,
        "name": "S-2-(Indol-3-yl)acetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13,14-Dihydroretinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 13,14-Dihydroretinol; all-trans-13,14-Dihydroretinol; all-trans-13,14-dihydroretinol",
            "BiGG: dhretinol",
            "JP_Creinhardtii_MSB: M_dhretinol_s",
            "KEGG: C15492",
            "MetaCyc: CPD-7247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 356.27,
        "deltagerr": 2.38,
        "formula": "C20H32O",
        "id": "cpd11176",
        "inchikey": "OVBOQVAIYMSUDT-HRYGCDPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "13,14-Dihydroretinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:17.21",
        "pkb": "1:21:-1.83",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)CCO)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-Retinoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-Retinoic acid; 9-cis-retinoate; 9-cis-retinoic acid",
            "KEGG: C15493",
            "MetaCyc: CPD-13549"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 26.13,
        "deltagerr": 2.67,
        "formula": "C20H27O2",
        "id": "cpd11177",
        "inchikey": "SHGAZHPCJJPHSC-CDMOMSTLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "9-cis-Retinoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.76",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C/C(=O)[O-])C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decylubiquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone; 6-Decylubiquinone; 6-decylubiquinone; DBQ; Decylubiquinone; decylbenzylquinone",
            "KEGG: C15494",
            "MetaCyc: CPD-7248",
            "PlantCyc: CPD-7248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 183.44,
        "deltagerr": 2.44,
        "formula": "C19H30O4",
        "id": "cpd11178",
        "inchikey": "VMEGFMNVSYVVOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Decylubiquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.07;1:11:-4.72",
        "smiles": "CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decylubiquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol; 6-Decylubiquinol; 6-decylubiquinol; Decylubiquinol",
            "KEGG: C15495",
            "MetaCyc: CPD-7249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.82,
        "deltagerr": 2.34,
        "formula": "C19H32O4",
        "id": "cpd11179",
        "inchikey": "FZPHMACGWIAGFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Decylubiquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.59;1:10:12.39",
        "pkb": "1:5:-4.78;1:9:-4.66;1:10:-4.77;1:11:-5.38",
        "smiles": "CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced nicotinamide riboside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide; 1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide; Reduced nicotinamide riboside",
            "KEGG: C15497",
            "MetaCyc: CPD-7229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.61,
        "deltagerr": 1.25,
        "formula": "C11H16N2O5",
        "id": "cpd11180",
        "inchikey": "MAKBMGXNXXXBFE-TURQNECASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Reduced nicotinamide riboside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.56;1:13:13.93;1:16:14.77;1:17:16.20",
        "pkb": "1:2:-2.97;1:3:-4.57;1:9:-3.78;1:13:-3.66;1:16:-2.98;1:18:-0.22",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylacetone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dioxopentane; 2,4-dioxopentane; 2,4-pentadione; 2,4-pentanedione; ACAC; Acetylacetone; Hacac; Pentane-2,4-dione; acetylacetone; pentane-2,4-dione",
            "KEGG: C15499",
            "MetaCyc: CPD-8879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.69,
        "deltagerr": 1.03,
        "formula": "C5H8O2",
        "id": "cpd11181",
        "inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Acetylacetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:8.59",
        "pkb": "1:4:-7.12;1:7:-8.09",
        "smiles": "CC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mugineic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Mugineic acid; mugineate; mugineic acid",
            "CornCyc: CPD-7231",
            "KEGG: C15500",
            "MetaCyc: CPD-7231",
            "PlantCyc: CPD-7231"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -102.14,
        "deltagerr": 1.73,
        "formula": "C12H18N2O8",
        "id": "cpd11182",
        "inchikey": "GJRGEVKCJPPZIT-JBDRJPRFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Mugineic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.10;1:13:3.52;1:15:13.95;1:20:4.38;1:22:14.55",
        "pkb": "1:1:2.66;1:6:9.49;1:15:-3.82;1:22:-3.25",
        "smiles": "O=C([O-])[C@@H](O)CC[NH2+][C@H](C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Epihydroxymugineic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Epihydroxymugineic acid; 3-epihydroxymugineate; 3-epihydroxymugineic acid; epiHMA",
            "CornCyc: CPD-7289",
            "KEGG: C15501",
            "MetaCyc: CPD-7289",
            "PlantCyc: CPD-7289"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -142.62,
        "deltagerr": 1.72,
        "formula": "C12H18N2O9",
        "id": "cpd11183",
        "inchikey": "QPIOQLJXMZWNFJ-LJASKYJCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "3-Epihydroxymugineic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:0.81;1:13:3.36;1:15:13.83;1:20:4.05;1:22:14.31;1:23:14.80",
        "pkb": "1:1:1.64;1:6:9.49;1:15:-3.82;1:22:-3.25;1:23:-3.16",
        "smiles": "O=C([O-])[C@@H](O)CC[NH2+][C@H](C(=O)[O-])[C@@H](O)CN1C[C@H](O)[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Epihydroxy-2'-deoxymugineic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Epihydroxy-2'-deoxymugineic acid; 3-epihydroxy-2'-deoxymugineate; 3-epihydroxy-2'-deoxymugineic acid; epiHDMA",
            "CornCyc: CPD-7291",
            "KEGG: C15502",
            "MetaCyc: CPD-7291",
            "PlantCyc: CPD-7291"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -104.26,
        "deltagerr": 1.72,
        "formula": "C12H18N2O8",
        "id": "cpd11184",
        "inchikey": "UQYFTKWTXJZWBK-JBDRJPRFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "3-Epihydroxy-2'-deoxymugineic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.01;1:13:3.48;1:15:14.03;1:20:4.19;1:22:14.66",
        "pkb": "1:1:1.93;1:6:10.04;1:15:-3.82;1:22:-3.16",
        "smiles": "O=C([O-])[C@@H](O)CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dihydroxy-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dihydroxy-L-tyrosine; N,N-dihydroxy-L-tyrosine",
            "AraCyc: CPD-7070",
            "CornCyc: CPD-7070",
            "KEGG: C15503",
            "MetaCyc: CPD-7070",
            "PlantCyc: CPD-7070"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.88,
        "deltagerr": 1.48,
        "formula": "C9H10NO5",
        "id": "cpd11185",
        "inchikey": "QPHSFUGCBGILSS-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "N,N-Dihydroxy-L-tyrosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.50;1:11:3.60;1:14:15.07",
        "pkb": "1:7:-5.96;1:12:-0.55;1:14:-2.67;1:15:-2.67",
        "smiles": "O=C([O-])[C@H](Cc1ccc(O)cc1)N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylsulochrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylsulochrin; demethylsulochrin; desmethylsulochrin",
            "KEGG: C15504",
            "MetaCyc: DESMETHYLSULOCHRIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.04,
        "deltagerr": 3.31,
        "formula": "C16H12O7",
        "id": "cpd11186",
        "inchikey": "XMNMFMYKFRXRFH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Demethylsulochrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.79;1:17:7.83;1:19:8.51;1:21:7.01",
        "pkb": "1:8:-4.90;1:10:-8.04;1:17:-6.73;1:19:-6.91;1:21:-6.91",
        "smiles": "COc1cc(O)cc(C(=O)[O-])c1C(=O)c1c([O-])cc(C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5,6-Tetrachlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-Tetrachlorophenol; 2,3,5,6-tetrachlorophenolate; 2,3,5,6-tetracholorophenol; 2,3,5,6-tetracholorphenol",
            "KEGG: C15505",
            "MetaCyc: CPD-10489"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.74,
        "deltagerr": 2.42,
        "formula": "C6HCl4O",
        "id": "cpd11187",
        "inchikey": "KEWNKZNZRIAIAK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "2,3,5,6-Tetrachlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.25",
        "pkb": "1:7:-8.17",
        "smiles": "[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Epoxypropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Epoxypropane; 1,2-Propylene oxide; Propylene oxide",
            "KEGG: C15508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.63,
        "deltagerr": 0.92,
        "formula": "C3H6O",
        "id": "cpd11188",
        "inchikey": "GOOHAUXETOMSMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "1,2-Epoxypropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.18",
        "smiles": "CC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyceocarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan; (6alphaS,11alphaS)-2-dimethylallyl-3,6alpha,9-trihydroxypterocarpan; 2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan; 2-dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan; Glyceocarpin",
            "KEGG: C15509",
            "MetaCyc: CPD-4404",
            "PlantCyc: CPD-4404",
            "SoyCyc: CPD-4404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.41,
        "deltagerr": 4.56,
        "formula": "C20H20O5",
        "id": "cpd11189",
        "inchikey": "TUXXPRXOVFCNPC-VQTJNVASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Glyceocarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.19;1:19:8.99;1:20:9.62",
        "pkb": "1:4:-5.23;1:7:-4.09;1:12:-4.61;1:19:-5.77;1:20:-5.72",
        "smiles": "CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Dimethylallylglycinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-4-dimethylallyl-3,6alpha,9-trihydroxypterocarpan; (6alphaS,11alphaS)-4-dimethylallyl-3,6alpha,9-trihydroxypterocarpan; 2-(6alphaS,11alphaS)-dimethylallyl-3,6alpha,9-trihydroxypterocarpan; 4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan; 4-Dimethylallylglycinol; 4-Glyceollidin",
            "KEGG: C15510",
            "MetaCyc: CPD-4403",
            "PlantCyc: CPD-4403",
            "SoyCyc: CPD-4403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.41,
        "deltagerr": 4.56,
        "formula": "C20H20O5",
        "id": "cpd11190",
        "inchikey": "NLHMQOCIFRDSNU-VQTJNVASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "4-Dimethylallylglycinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.19;1:19:9.00;1:20:9.62",
        "pkb": "1:4:-5.23;1:7:-4.09;1:12:-4.61;1:19:-5.77;1:20:-5.72",
        "smiles": "CC(C)=CCc1c(O)ccc2c1OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyceollin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyceollin III; glyceollin III",
            "KEGG: C15511",
            "MetaCyc: CPD-4407",
            "PlantCyc: CPD-4407",
            "SoyCyc: CPD-4407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.75,
        "deltagerr": 5.62,
        "formula": "C20H18O5",
        "id": "cpd11191",
        "inchikey": "MIYTVBARXCVVHZ-RYGJVYDSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Glyceollin III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.16;1:19:9.40",
        "pkb": "1:4:-5.41;1:7:-4.09;1:12:-4.42;1:19:-5.72;1:20:-4.92",
        "smiles": "C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylacetone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenyl-2-propanone; Phenylacetone; phenyl acetone; phenylacetone",
            "KEGG: C15512",
            "MetaCyc: CPD-7233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.23,
        "deltagerr": 0.66,
        "formula": "C9H10O",
        "id": "cpd11192",
        "inchikey": "QCCDLTOVEPVEJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "Phenylacetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.71",
        "pkb": "1:10:-7.37",
        "smiles": "CC(=O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-6501",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl acetate; benzyl acetate; benzylacetate",
            "AraCyc: CPD-6501",
            "CornCyc: CPD-6501",
            "KEGG: C15513",
            "MetaCyc: CPD-6501",
            "PlantCyc: CPD-6501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.73,
        "deltagerr": 0.74,
        "formula": "C9H10O2",
        "id": "cpd11193",
        "inchikey": "QUKGYYKBILRGFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "benzylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.01",
        "smiles": "CC(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8'-Hydroxyabscisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8'-HOABA; 8'-Hydroxyabscisate; 8'-Hydroxyabscisic acid; 8'-hydroxyabscisate",
            "AraCyc: CPD-7234",
            "BrachyCyc: CPD-7234",
            "ChlamyCyc: CPD-7234",
            "KEGG: C15514",
            "MetaCyc: CPD-7234"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 50.47,
        "deltagerr": 1.96,
        "formula": "C15H19O5",
        "id": "cpd11194",
        "inchikey": "AVFORCKFTWHFAR-ZSIFGTMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "8'-Hydroxyabscisate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.32;1:18:4.37;1:20:15.10",
        "pkb": "1:5:-3.53;1:14:-5.86;1:20:-2.80",
        "smiles": "CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Murideoxycholic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha-6-beta-hydroxy-5-beta-cholan-24-oate; 3alpha,6beta-Dihydroxy-5beta-cholanic acid; 6-beta-hydroxylithocholate; 6beta-Hydroxylithocholate; Murideoxycholate; Murideoxycholic acid; murideoxycholate",
            "KEGG: C15515",
            "MetaCyc: CPD-7236"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd11195",
        "inchikey": "DGABKXLVXPYZII-PLYQRAMGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Murideoxycholic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.42;1:17:14.75;1:27:4.79",
        "pkb": "1:16:-2.69;1:17:-2.83",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taurohyocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine; N-(3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oyl)taurine; Taurohyocholate; taurohyocholate",
            "KEGG: C15516",
            "MetaCyc: CPD-7282"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -235.6,
        "deltagerr": 7.18,
        "formula": "C26H44NO7S",
        "id": "cpd11196",
        "inchikey": "XSOLDPYUICCHJX-QZEPYOAJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "Taurohyocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.78;1:26:15.29;1:27:15.84;1:32:-0.72;1:35:13.62",
        "pkb": "1:14:-3.26;1:26:-2.69;1:28:-1.29;1:35:-3.27",
        "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hyodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,6alpha-Dihydroxy-5beta-cholanic acid; 3alpha,6alpha-dihydroxy-5beta-cholan-24-oate; 6alpha-Hydroxylithocholate; Hyodeoxycholate; Hyodesoxycholic acid; Iodeoxycholic acid; hyodeoxycholate; hyodeoxycholic acid",
            "KEGG: C15517",
            "MetaCyc: CPD-7284"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd11197",
        "inchikey": "DGABKXLVXPYZII-SIBKNCMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Hyodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.42;1:17:14.75;1:27:4.79",
        "pkb": "1:16:-2.69;1:17:-2.83",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24S)-Cholest-5-ene-3beta,7alpha,24-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24S)-Cholest-5-ene-3beta,7alpha,24-triol; (24S)-cholest-5-ene-3-beta,7-alpha,24-triol; (24S)-cholest-5-ene-3beta,7alpha,24-triol; 5-Cholesten-3beta,7alpha,24(S)-triol",
            "BiGG: xoltri24",
            "KEGG: C15518",
            "MetaCyc: CPD-18813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.31,
        "deltagerr": 6.87,
        "formula": "C27H46O3",
        "id": "cpd11198",
        "inchikey": "ZNCHPOYZMVVJCK-LIZWOPGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "(24S)-Cholest-5-ene-3beta,7alpha,24-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:18.78;1:30:19.20",
        "pkb": "1:25:-1.68;1:29:-1.17;1:30:-0.66",
        "smiles": "CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25-Hydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 25-Hydroxycholesterol; 25-hydroxycholesterol; Cholest-5-ene-3beta,25-diol; cholest-5-ene-3beta,25-diol",
            "BiGG: xol25oh",
            "KEGG: C15519",
            "MetaCyc: CPD-7285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.89,
        "deltagerr": 6.91,
        "formula": "C27H46O2",
        "id": "cpd11199",
        "inchikey": "INBGSXNNRGWLJU-ZHHJOTBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "25-Hydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:18.53",
        "pkb": "1:25:-1.63;1:29:-1.02",
        "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,25-Dihydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,7alpha,25-Trihydroxycholest-5-ene; 5-Cholesten-3beta,7alpha,25-triol; 7alpha,25-Dihydroxycholesterol; 7alpha,25-dihydroxycholesterol; Cholest-5-ene-3beta,7alpha,25-triol; cholest-5-ene-3beta,7alpha,25-triol",
            "BiGG: xoltri25",
            "KEGG: C15520",
            "MetaCyc: CPD-7286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.73,
        "deltagerr": 6.86,
        "formula": "C27H46O3",
        "id": "cpd11200",
        "inchikey": "BQMSKLCEWBSPPY-IKVTXIKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "7alpha,25-Dihydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20;1:29:18.53;1:30:19.20",
        "pkb": "1:25:-1.72;1:29:-1.21;1:30:-0.69",
        "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dihydroxynicotinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dihydroxynicotinate; 2,6-dihydroxynicotinate",
            "KEGG: C15523",
            "MetaCyc: CPD-6962"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.0,
        "deltagerr": 0.83,
        "formula": "C6H4NO4",
        "id": "cpd11202",
        "inchikey": "IGCZQNUHGOYVJI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2,6-Dihydroxynicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.51;1:10:11.55;1:11:12.81",
        "pkb": "1:8:-0.80;1:10:-6.85;1:11:-7.09",
        "smiles": "O=C([O-])c1ccc(O)nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylglyoxylyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenylglyoxylyl-CoA; phenylglyoxylyl-CoA",
            "KEGG: C15524",
            "MetaCyc: CPD-7242"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -416.35,
        "deltagerr": 2.07,
        "formula": "C29H36N7O18P3S",
        "id": "cpd11203",
        "inchikey": "FISPFQWSJIRGHD-SVHODSNWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 896.0,
        "name": "Phenylglyoxylyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eriodictyol chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,4,4',6'-Pentahydroxychalcone; 2',3,4,4',6'-pentahydroxychalcone; Eriodictyol chalcone; eriodictyol chalcone",
            "AraGEM: S_Eriodictyol_32_chalcone_c",
            "KEGG: C15525",
            "MetaCyc: CPD-3021",
            "PlantCyc: CPD-3021",
            "iRS1563: M_C15525_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.2,
        "deltagerr": 3.85,
        "formula": "C15H11O6",
        "id": "cpd11204",
        "inchikey": "CRBYNQCDRNZCNX-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Eriodictyol chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.18;1:10:6.99;1:12:8.98;1:20:9.71;1:21:12.47",
        "pkb": "1:6:-7.59;1:8:-6.62;1:10:-6.62;1:12:-6.33;1:20:-6.68;1:21:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)c1c([O-])cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Precorrin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Precorrin 1; precorrin-1",
            "AraCyc: CPD-9038",
            "BrachyCyc: CPD-9038",
            "ChlamyCyc: CPD-9038",
            "KEGG: C15527",
            "MetaCyc: CPD-9038"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H38N4O16",
        "id": "cpd11206",
        "inchikey": "CJLVUWULFKHGFB-NZCAJUPMSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 842.0,
        "name": "Precorrin 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:4.71;1:23:5.08;1:31:4.45;1:43:3.55;1:49:3.81;1:55:4.23;1:57:3.18;1:60:4.02",
        "pkb": "",
        "smiles": "C[C@@]1(CC(=O)[O-])/C2=C/c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])CC(=N2)[C@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corydaline",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Corydaline; Corydaline; corydaline",
            "KEGG: C15530",
            "MetaCyc: CORYDALINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.34,
        "deltagerr": 5.23,
        "formula": "C22H27NO4",
        "id": "cpd11207",
        "inchikey": "VRSRXLJTYQVOHC-YEJXKQKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Corydaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:5.65;1:16:-6.13;1:19:-4.81;1:22:-5.66;1:24:-5.26",
        "smiles": "COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-O-Methylisoliquiritigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-O-Methylisoliquiritigenin; 2'-O-methylisoliquiritigenin; 4,4'-dihydroxy-2'-methoxy chalcone",
            "KEGG: C15531",
            "MetaCyc: CPD-3361",
            "PlantCyc: CPD-3361",
            "RiceCyc: CPD-3361",
            "SorghumCyc: CPD-3361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.75,
        "deltagerr": 1.7,
        "formula": "C16H14O4",
        "id": "cpd11208",
        "inchikey": "PACBGANPVNHGNP-RUDMXATFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "2'-O-Methylisoliquiritigenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:7.89;1:20:9.07",
        "pkb": "1:6:-7.46;1:8:-4.89;1:11:-6.68;1:20:-6.35",
        "smiles": "COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-L-citrulline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-citrulline; N-acetyl-L-citrulline; N5-acetylcarbamoyl-L-ornithine; acetyl-citrulline",
            "AraCyc: CPD-7224",
            "ChlamyCyc: CPD-7224",
            "CornCyc: CPD-7224",
            "KEGG: C15532",
            "MetaCyc: CPD-7224"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.55,
        "deltagerr": 0.88,
        "formula": "C8H14N3O4",
        "id": "cpd11209",
        "inchikey": "WMQMIOYQXNRROC-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "N-Acetyl-L-citrulline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.59;1:7:15.03;1:8:3.87",
        "pkb": "1:12:-1.46;1:15:-2.07",
        "smiles": "CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluoro-L-threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluoro-L-threonine; 4-fluorothreonine",
            "KEGG: C15533",
            "MetaCyc: CPD-12710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8FNO3",
        "id": "cpd11210",
        "inchikey": "GTFWIYJIEXNAOL-GBXIJSLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "4-Fluoro-L-threonine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.56;1:7:1.96",
        "pkb": "1:4:8.91;1:6:-3.55",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydromonacolin L",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydromonacolin L; dihydromonacolin L lactone; dihydromonacolin-L",
            "KEGG: C15536",
            "MetaCyc: DIHYDROMONACOLIN-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.34,
        "deltagerr": 2.49,
        "formula": "C19H30O3",
        "id": "cpd11211",
        "inchikey": "AGNDLYBQPUJADV-VCWNUMGPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Dihydromonacolin L",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.91",
        "pkb": "1:21:-7.07;1:22:-2.84",
        "smiles": "C[C@@H]1CC[C@H]2[C@@H](C=C[C@H](C)[C@@H]2CC[C@@H]2C[C@@H](O)CC(=O)O2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxuyunnanin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxuyunnanin C; taxuyunnanin C",
            "KEGG: C15537",
            "MetaCyc: TAXUYUNNANIN-C"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.53,
        "deltagerr": 7.08,
        "formula": "C28H40O8",
        "id": "cpd11212",
        "inchikey": "KFFHSFCOKCGBBW-VCPDXWRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Taxuyunnanin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.19;1:28:-7.61;1:32:-6.41;1:36:-6.83",
        "smiles": "C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Desacetyltaxuyunnanin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Desacetyltaxuyunnanin C; 10-deacetyltaxuyunnanin C; 10-desacetyltaxuyunnanin C",
            "KEGG: C15538",
            "MetaCyc: 10-DESACETYLTAXUYUNNANIN-C"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -196.08,
        "deltagerr": 6.98,
        "formula": "C26H38O7",
        "id": "cpd11213",
        "inchikey": "RAKDXBHPGCOTQG-SFPMZPPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.0,
        "name": "10-Desacetyltaxuyunnanin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-7.48;1:25:-0.48;1:29:-6.53;1:33:-7.01",
        "smiles": "C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Mannosyl-1-phosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannosyl-1-phosphoundecaprenol; D-mannosyl-1-phosphoundecaprenol",
            "KEGG: C15542",
            "MetaCyc: D-MANNOSYL-1-PHOSPHOUNDECAPRENOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -107.06,
        "deltagerr": 5.81,
        "formula": "C61H100O9P",
        "id": "cpd11214",
        "inchikey": "IGWCSVFNNDSUBK-WFOXJJRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1007.0,
        "name": "D-Mannosyl-1-phosphoundecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:1.58;1:33:14.42;1:34:12.21;1:35:13.20;1:36:15.03",
        "pkb": "1:27:-4.40;1:33:-3.68;1:34:-3.96;1:35:-3.65;1:36:-2.98",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Zeatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol; (Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol; cZ; cis-Zeatin; cis-zeatin",
            "AraCyc: CPD-4441",
            "BrachyCyc: CPD-4441",
            "ChlamyCyc: CPD-4441",
            "KEGG: C15545",
            "MetaCyc: CPD-4441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.9,
        "deltagerr": 2.81,
        "formula": "C10H13N5O",
        "id": "cpd11215",
        "inchikey": "UZKQTCBAMSWPJD-UQCOIBPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "cis-Zeatin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.71;1:10:9.87;1:16:15.16",
        "pkb": "1:4:-8.04;1:5:4.03;1:6:-7.48;1:8:-0.58;1:16:-2.73",
        "smiles": "C/C(=C/CNc1ncnc2[nH]cnc12)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Zeatin-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: O-beta-D-Glucopyranosyl-cis-zeatin; O-beta-D-glucosyl-cis-zeatin; cis-Zeatin-O-glucoside; cis-zeatin-O-glucoside",
            "AraCyc: CPD-4620",
            "BrachyCyc: CPD-4620",
            "CornCyc: CPD-4620",
            "KEGG: C15546",
            "MetaCyc: CPD-4620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.83,
        "deltagerr": 1.14,
        "formula": "C16H23N5O6",
        "id": "cpd11216",
        "inchikey": "UUPDCCPAOMDMPT-MTQUCLQASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "cis-Zeatin-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.86;1:22:12.21;1:25:14.42;1:26:13.20;1:27:15.03",
        "pkb": "1:4:-0.58;1:6:-8.04;1:7:4.03;1:22:-3.95;1:25:-3.68;1:26:-3.65;1:27:-2.98",
        "smiles": "C/C(=C/CNc1ncnc2[nH]cnc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Dihydroxy-2-naphthoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydroxy-2-naphthoyl-CoA; 1,4-dihydroxy-2-naphthoate-CoA; 1,4-dihydroxy-2-naphthoyl-CoA; DHNA-CoA",
            "AraCyc: CPD-9925",
            "BrachyCyc: CPD-9925",
            "ChlamyCyc: CPD-9925",
            "KEGG: C15547",
            "MetaCyc: CPD-9925"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -447.2,
        "deltagerr": 2.54,
        "formula": "C32H38N7O19P3S",
        "id": "cpd11217",
        "inchikey": "PYTINLGPKDJURZ-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.0,
        "name": "1,4-Dihydroxy-2-naphthoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.82;1:56:11.40;1:59:9.39",
        "pkb": "1:40:4.89;1:42:-3.39;1:56:-4.28;1:59:-5.54",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-alpha-D-Glucosyl-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-alpha-D-Glucosyl-D-glucose; 2-alpha-D-glucosyl-D-glucose; 2-alpha-D-glucosyl-alpha-D-glucose; CPD-16569; alpha-D-glucopyranosyl-( 1->2)-D-glucopyranose; alpha-D-glucopyranosyl-( 1->2)-alpha-D-glucopyranose; alpha-kojibiose",
            "KEGG: C15548",
            "MetaCyc: ALPHA-KOJIBIOSE; CPD-16569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.76,
        "deltagerr": 3.02,
        "formula": "C12H22O11",
        "id": "cpd11218",
        "inchikey": "HIWPGCMGAMJNRG-CQUJWQHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "2-alpha-D-Glucosyl-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.16;1:9:14.41;1:10:12.75;1:11:15.24;1:16:13.28;1:21:11.27;1:22:13.97;1:23:14.79",
        "pkb": "1:6:-3.95;1:9:-3.68;1:10:-3.65;1:11:-2.98;1:16:-3.65;1:21:-4.40;1:22:-3.69;1:23:-2.98",
        "smiles": "OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanin; flavylium",
            "KEGG: C15549",
            "MetaCyc: CPD-15025"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11O",
        "id": "cpd11219",
        "inchikey": "NWKFECICNXDNOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Anthocyanin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc(-c2ccc3ccccc3[o+]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanin 3'-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanin 3'-O-beta-D-glucoside",
            "KEGG: C15550"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H21O7",
        "id": "cpd11220",
        "inchikey": "LVLDBAMRQAHLTF-YMQHIKHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Anthocyanin 3'-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:25:14.42;1:26:12.20;1:27:13.20;1:28:15.03",
        "pkb": "1:17:-5.36;1:19:-4.30;1:25:-3.68;1:26:-3.95;1:27:-3.65;1:28:-2.98",
        "smiles": "OC[C@H]1O[C@@H](Oc2cccc(-c3ccc4ccccc4[o+]3)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S 8308",
        "abstract_compound": null,
        "aliases": [
            "Name: CV 2961; S 8308",
            "KEGG: C15551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17ClN3NaO4",
        "id": "cpd11221",
        "inchikey": "IOLLRZYQFFZPKF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 23.0,
        "name": "S 8308",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:3.46;2:1:3.09",
        "pkb": "1:5:4.27",
        "smiles": "CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccccc1[N+](=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PD 123177",
        "abstract_compound": null,
        "aliases": [
            "Name: PD 123177",
            "KEGG: C15552"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 332.68,
        "deltagerr": 2.3,
        "formula": "C29H27N4O3",
        "id": "cpd11222",
        "inchikey": "KLVDUSUYBDMJKR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "PD 123177",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:3.69",
        "pkb": "1:7:5.57;1:17:4.45;1:21:-3.97",
        "smiles": "Cc1cc(Cn2cnc3c2CC(C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PD 123319",
        "abstract_compound": null,
        "aliases": [
            "Name: PD 123319",
            "KEGG: C15553"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 381.24,
        "deltagerr": 2.88,
        "formula": "C31H31N4O3",
        "id": "cpd11223",
        "inchikey": "YSTVFDAKLDMYCR-NDEPHWFRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "PD 123319",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:3.76",
        "pkb": "1:7:5.74;1:17:5.08;1:21:-3.97",
        "smiles": "Cc1cc(Cn2cnc3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EXP 3174",
        "abstract_compound": null,
        "aliases": [
            "Name: EXP 3174",
            "KEGG: C15554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.9,
        "deltagerr": 3.42,
        "formula": "C22H21ClN6O2",
        "id": "cpd11224",
        "inchikey": "HQSBAAGFIFVNQK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "EXP 3174",
        "notes": [
            "GC"
        ],
        "pka": "1:12:3.39;1:26:4.28",
        "pkb": "1:5:2.02;1:27:-0.96;1:29:-3.25",
        "smiles": "CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "db4p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxy-L-glycero-tetrulose 4-phosphate; 1-deoxy-L-glycero-tetrulose 4-phosphate; 2-Hydroxy-3-oxobutyl phosphate; 3,4-Dihydroxy-2-butanone 4-phosphate; 3,4-dihydroxy-2-butanone 4-phosphate; 3,4-dihydroxy-2-butanone-4-P; 3,4-dihydroxy-2-butanone-4-phosphate; 3-4-dihydroxy-2-butanone4-phosphate; L-3,4-Dihydroxybutan-2-one 4-phosphate; L-3,4-dihydroxybutan-2-one-4-phosphate; tetrolose phosphate",
            "AraCyc: DIHYDROXY-BUTANONE-P",
            "BiGG: db4p",
            "BrachyCyc: DIHYDROXY-BUTANONE-P",
            "KEGG: C15556",
            "MetaCyc: DIHYDROXY-BUTANONE-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -320.85,
        "deltagerr": 0.34,
        "formula": "C4H7O6P",
        "id": "cpd11225",
        "inchikey": "OKYHYXLCTGGOLM-SCSAIBSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "3-4-dihydroxy-2-butanone4-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.40;1:6:12.66;1:9:1.39;1:10:6.42",
        "pkb": "1:4:-7.92;1:6:-3.85",
        "smiles": "CC(=O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycolithocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycolithocholate; Glycolithocholic acid; glycolithocholate",
            "KEGG: C15557",
            "MetaCyc: GLYCOLITHOCHOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.89,
        "deltagerr": 7.23,
        "formula": "C26H42NO4",
        "id": "cpd11226",
        "inchikey": "XBSQTYHEGZTYJE-OETIFKLTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Glycolithocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.30;1:26:15.95;1:31:3.77",
        "pkb": "1:24:-1.11;1:27:-1.73",
        "smiles": "C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycochenodeoxycholate 7-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycochenodeoxycholate 7-sulfate; glycochenodeoxycholate 7-sulfate",
            "KEGG: C15559",
            "MetaCyc: GLYCOCHENODEOXYCHOLATE-7-SULFATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -271.23,
        "deltagerr": 7.2,
        "formula": "C26H41NO8S",
        "id": "cpd11227",
        "inchikey": "GLYPHOJMMLQNJQ-GYPHWSFCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 527.0,
        "name": "Glycochenodeoxycholate 7-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:27:15.79;1:31:3.77;1:35:-0.81",
        "pkb": "1:26:-1.32;1:28:-1.82",
        "smiles": "C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxycholoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,12alpha-dihydroxy-cholan-24-oyl-CoA; Deoxycholoyl-CoA; deoxycholoyl-CoA; deoxycholyl-CoA",
            "KEGG: C15560",
            "MetaCyc: DEOXYCHOLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -825.23,
        "deltagerr": 8.06,
        "formula": "C45H70N7O19P3S",
        "id": "cpd11228",
        "inchikey": "YTGXPYMXYISPEB-SIQRDODDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1138.0,
        "name": "Deoxycholoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzylformamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-phenylacetaldehyde oxime; N-Benzylformamide; N-benzylformamide",
            "AraCyc: CPD-13031; CPD-7268",
            "CornCyc: CPD-7268",
            "KEGG: C15561",
            "MetaCyc: CPD-13031; CPD-7268",
            "PlantCyc: CPD-13031; CPD-7268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.38,
        "deltagerr": 1.31,
        "formula": "C8H9NO",
        "id": "cpd11229",
        "inchikey": "IIBOGKHTXBPGEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "N-Benzylformamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.11",
        "pkb": "1:10:-1.29",
        "smiles": "O=CNCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzenemethanamine; Benzylamine; benzylamine",
            "AraCyc: BENZYLAMINE",
            "CornCyc: BENZYLAMINE",
            "KEGG: C15562",
            "MetaCyc: BENZYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 122.0,
        "deltagerr": 0.67,
        "formula": "C7H10N",
        "id": "cpd11230",
        "inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Benzylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:9.30",
        "smiles": "[NH3+]Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one; 2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one; 2-amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one; 2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one; 2-amino-5-formylamino-6-(D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate; 2-amino-5-formylamino-6-hydroxy-4-(5 phosphoribosylamino)-pyrimidine; 2-amino-5-formylamino-6-ribofuranosylamino-4(3H)-pyrimidinone 5'-phosphate",
            "KEGG: C15563",
            "MetaCyc: CPD-10808"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.78,
        "deltagerr": 2.3,
        "formula": "C10H14N5O9P",
        "id": "cpd11231",
        "inchikey": "VKMYTDDVUBGBDH-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.54;1:13:13.52;1:14:7.81;1:18:14.18;1:21:1.23;1:22:6.24",
        "pkb": "1:5:-0.69;1:13:-3.78;1:16:-5.43;1:18:-3.66",
        "smiles": "Nc1nc(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Dopachrome",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Dopachrome; D-dopachrome",
            "KEGG: C15566",
            "MetaCyc: CPD-7272"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.69,
        "deltagerr": 2.13,
        "formula": "C9H6NO4",
        "id": "cpd11232",
        "inchikey": "CKZOQLKEDKSKJR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "D-Dopachrome",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.86;1:13:3.67",
        "pkb": "1:5:-9.50;1:11:-8.83",
        "smiles": "O=C1C=C2NC(C(=O)[O-])C=C2CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7,4'-Trihydroxyisoflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2,4',7-trihydroxyisoflavanone; 2,4',7-trihydroxyisoflavanone; 2,7,4'-Trihydroxyisoflavanone; 2,7,4'-trihydroxyisoflavanone; 2-hydroxyisoflavanone",
            "AraCyc: 2-HYDROXYISOFLAVANONE",
            "CornCyc: 2-HYDROXYISOFLAVANONE",
            "KEGG: C15567",
            "MetaCyc: 2-HYDROXYISOFLAVANONE",
            "PlantCyc: 2-HYDROXYISOFLAVANONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.83,
        "deltagerr": 2.27,
        "formula": "C15H12O5",
        "id": "cpd11233",
        "inchikey": "YACUBWOKTPOMNW-UKRRQHHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2,7,4'-Trihydroxyisoflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.36;1:12:7.73;1:19:9.50;1:20:11.75",
        "pkb": "1:10:-5.05;1:11:-7.90;1:12:-6.68;1:19:-5.96;1:20:-4.25",
        "smiles": "O=C1c2ccc(O)cc2O[C@@H](O)[C@@H]1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-alpha,12-alpha-dihydroxy-3-oxochol-4-enoate; 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate",
            "KEGG: C15568",
            "MetaCyc: CPD-7273"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -141.6,
        "deltagerr": 6.79,
        "formula": "C24H35O5",
        "id": "cpd11234",
        "inchikey": "ZZUMXQCSMJCDDC-DFQOQHGMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.37;1:10:19.95;1:27:4.48",
        "pkb": "1:10:-0.82;1:19:-0.18;1:29:-5.15",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12alpha-Hydroxy-3-oxochola-4,6-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-alpha-hydroxy-3 oxochola-4,6-dienoate; 12alpha-Hydroxy-3-oxochola-4,6-dienoate; 3-dehydro-delta4,6-deoxycholate",
            "KEGG: C15569",
            "MetaCyc: CPD-7274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.02,
        "deltagerr": 6.78,
        "formula": "C24H33O4",
        "id": "cpd11235",
        "inchikey": "DJVAMCYXFUWMLS-QUPGBHKMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "12alpha-Hydroxy-3-oxochola-4,6-dienoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:4.67",
        "pkb": "1:18:-0.35;1:28:-4.78",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroflavonol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroflavonol",
            "KEGG: C15570",
            "iRS1597: C15570_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.84,
        "deltagerr": 1.61,
        "formula": "C15H12O3",
        "id": "cpd11236",
        "inchikey": "YEDFEBOUHSBQBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Dihydroflavonol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.18",
        "pkb": "1:10:-4.94;1:12:-8.27;1:18:-4.03",
        "smiles": "O=C1c2ccccc2OC(c2ccccc2)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]; Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]",
            "KEGG: C15579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.94,
        "deltagerr": 1.95,
        "formula": "C27H32O12",
        "id": "cpd11239",
        "inchikey": "NGCDNNXVUMHGTD-UJZKHPIGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.72;1:8:14.53;1:10:12.10;1:19:15.64;1:36:13.31;1:37:14.00;1:38:14.99",
        "pkb": "1:3:-4.37;1:5:-3.95;1:8:-3.68;1:10:-3.61;1:36:-3.69;1:37:-3.65;1:38:-2.98",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc4c(c3)OC(c3ccccc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 7-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 7-O-beta-D-glucoside",
            "KEGG: C15580"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -225.82,
        "deltagerr": 3.03,
        "formula": "C21H20O9",
        "id": "cpd11240",
        "inchikey": "HSJJASSXKUPKOL-OWQBGRFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Flavonol 7-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.03;1:25:13.20;1:26:15.03;1:28:14.42;1:29:12.20",
        "pkb": "1:3:-5.73;1:9:-3.78;1:20:-4.27;1:25:-3.65;1:26:-2.98;1:28:-3.68;1:29:-3.95;1:30:-5.14",
        "smiles": "O=c1c(O)c(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside",
            "KEGG: C15581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -344.82,
        "deltagerr": 4.21,
        "formula": "C27H30O13",
        "id": "cpd11241",
        "inchikey": "JTDCBLLHQWIXFM-OWNIHXIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:26:12.09;1:27:13.94;1:28:15.23;1:34:12.70;1:37:14.40;1:38:13.26;1:39:14.78",
        "pkb": "1:26:-3.69;1:27:-3.65;1:28:-2.98;1:30:-4.39;1:34:-3.95;1:37:-3.68;1:38:-3.65;1:39:-2.98",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside",
            "KEGG: C15582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -503.3,
        "deltagerr": 5.56,
        "formula": "C33H40O18",
        "id": "cpd11242",
        "inchikey": "LQYJTXHCPZHHLY-AAMLXSRYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 724.0,
        "name": "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.32;1:10:14.24;1:11:12.00;1:37:12.50;1:38:13.84;1:39:14.65;1:47:12.89;1:48:15.12",
        "pkb": "1:7:-3.65;1:10:-3.68;1:11:-3.95;1:37:-3.69;1:38:-3.65;1:39:-2.98;1:47:-3.69;1:48:-3.65",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycol",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6O2",
        "id": "cpd11247",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Glycol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one; 2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one; 2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one; reduced-(S)-usnate",
            "KEGG: C15591",
            "MetaCyc: CPD-7412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -45.62,
        "deltagerr": 3.28,
        "formula": "C18H17O7",
        "id": "cpd11249",
        "inchikey": "AMFXPHNKTUIKLV-GOSISDBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.89;1:14:8.10;1:20:5.10;1:23:11.14;1:24:17.38",
        "pkb": "1:8:-4.63;1:14:-6.38;1:20:-7.13;1:22:-8.15;1:23:-4.59;1:25:-7.51",
        "smiles": "CC(=O)C1=C([O-])C=C[C@](C)(c2c(O)c(C)c(O)c(C(C)=O)c2O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Favan-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-cis-2R,3R-Flavan-3-ol; Favan-3-ol; Flavan-3-ol",
            "KEGG: C15598",
            "iRS1597: C15598_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12O5R2",
        "id": "cpd11250",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Favan-3-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.07;1:18:10.92;1:21:9.38;1:22:10.25",
        "pkb": "1:3:-4.92;1:17:-3.28;1:18:-5.73;1:21:-5.43;1:22:-5.38",
        "smiles": "*c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2-Amino-2-carboxyethyl)-7,8-dioxo-7,8-dihydroquinoline-2,4- dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-7,8-dihydroquinoline-2,4- dicarboxylate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12N2O8",
        "id": "cpd11251",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "6-(2-Amino-2-carboxyethyl)-7,8-dioxo-7,8-dihydroquinoline-2,4- dicarboxylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Prenal",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O",
        "id": "cpd11253",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "Prenal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "N-Formyl-D-kynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-D-kynurenine",
            "KEGG: C15605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.18,
        "deltagerr": 1.14,
        "formula": "C11H12N2O4",
        "id": "cpd11254",
        "inchikey": "BYHJHXPTQMMKCA-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "N-Formyl-D-kynurenine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.97;1:7:16.19;1:16:1.65",
        "pkb": "1:8:-8.16;1:13:-4.51;1:15:8.96",
        "smiles": "[NH3+][C@H](CC(=O)c1ccccc1NC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12d3k5m",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one; 1,2-dihydroxy-3-keto-5-methylthiopentane; 1,2-dihydroxy-3-keto-5-methylthiopentene; 1,2-dihydroxy-3-keto-5-methylthiopentene anion; 1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one; 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one; acireductone",
            "AraCyc: CPD-85",
            "BiGG: dhmtp",
            "BrachyCyc: CPD-85",
            "KEGG: C15606",
            "MetaCyc: CPD-85"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.24,
        "deltagerr": 1.04,
        "formula": "C6H10O3S",
        "id": "cpd11255",
        "inchikey": "CILXJJLQPTUUSS-XQRVVYSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "1,2-dihydroxy-3-keto-5-methylthiopentene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.56;1:8:8.31",
        "pkb": "1:1:-5.59;1:8:-3.97;1:9:-7.17",
        "smiles": "CSCCC(=O)/C(O)=C/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonuric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(carbamoylamino)-3-oxopropanoate; 3-Oxo-3-ureidopropanoate; 3-oxo-3-ureidopropanoate; 3-oxo-3-ureidopropionic acid; Malonuric acid; N-malonylurea; ureidomalonate; ureidomalonic acid",
            "KEGG: C15607",
            "MetaCyc: CPD-7299"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.04,
        "deltagerr": 0.92,
        "formula": "C4H5N2O4",
        "id": "cpd11256",
        "inchikey": "UCUUMUFWVSUBOL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Malonuric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.49;1:5:11.80",
        "pkb": "1:10:-7.98",
        "smiles": "NC(=O)NC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',5'-Dihydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Dihydroxyflavanone",
            "KEGG: C15609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.33,
        "deltagerr": 2.11,
        "formula": "C15H12O4",
        "id": "cpd11258",
        "inchikey": "YXVJURFKQBTAEY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "3',5'-Dihydroxyflavanone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.56;1:18:9.09;1:19:10.55",
        "pkb": "1:6:-4.93;1:17:-7.74;1:18:-5.68;1:19:-5.68",
        "smiles": "O=C1CC(c2cc(O)cc(O)c2)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Senecionine N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Senecionine N-oxide; senecionine N-oxide",
            "KEGG: C15612",
            "MetaCyc: CPD-8987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H25NO6",
        "id": "cpd11261",
        "inchikey": "PLGBHVNNYDZWGZ-XTCJGUPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Senecionine N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.37",
        "pkb": "1:14:-6.84;1:19:-7.58;1:23:-3.95;1:25:2.82",
        "smiles": "C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)C23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA; (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA; (25R)-trihydroxy-5beta-cholestanoyl-CoA; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA",
            "KEGG: C15613",
            "MetaCyc: CPD-71"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -862.02,
        "deltagerr": 8.08,
        "formula": "C48H76N7O20P3S",
        "id": "cpd11262",
        "inchikey": "MNYDLIUNNOCPHG-FJWDCHQMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1196.0,
        "name": "(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA; (24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoA",
            "KEGG: C15614"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -900.06,
        "deltagerr": 8.1,
        "formula": "C48H76N7O21P3S",
        "id": "cpd11263",
        "inchikey": "PXHZOQNODUPJKC-MTLGCJAASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1212.0,
        "name": "(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxyisoflavone",
            "KEGG: C15615"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.38,
        "deltagerr": 2.36,
        "formula": "C15H9O3",
        "id": "cpd11264",
        "inchikey": "WMKOZARWBMFKAS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "7-Hydroxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.48",
        "pkb": "1:10:-5.34;1:17:-8.18;1:18:-7.99",
        "smiles": "O=c1c(-c2ccccc2)coc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methoxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methoxyisoflavone",
            "KEGG: C15616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.43,
        "deltagerr": 2.2,
        "formula": "C16H12O3",
        "id": "cpd11265",
        "inchikey": "IECSQLKWZBEUGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "7-Methoxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.48;1:17:-8.19;1:18:-4.73",
        "smiles": "COc1ccc2c(=O)c(-c3ccccc3)coc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pirinixic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Pirinixic acid",
            "KEGG: C15617"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 137.77,
        "deltagerr": 1.86,
        "formula": "C14H13ClN3O2S",
        "id": "cpd11266",
        "inchikey": "SZRPDCCEHVWOJX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Pirinixic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.67;1:13:15.47",
        "pkb": "1:7:-2.49;1:11:3.77;1:13:-6.82",
        "smiles": "Cc1cccc(Nc2cc(Cl)nc(SCC(=O)[O-])n2)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GC-1",
        "abstract_compound": null,
        "aliases": [
            "Name: GC-1; Sobetirome",
            "KEGG: C15618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 120.69,
        "deltagerr": 1.9,
        "formula": "C20H23O4",
        "id": "cpd11267",
        "inchikey": "QNAZTOHXCZPOSA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "GC-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.93;1:21:10.62",
        "pkb": "1:4:-4.88;1:21:-5.21",
        "smiles": "Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Am 580",
        "abstract_compound": null,
        "aliases": [
            "Name: Am 580",
            "KEGG: C15619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 196.18,
        "deltagerr": 2.78,
        "formula": "C22H24NO3",
        "id": "cpd11268",
        "inchikey": "SZWKGOZKRMMLAJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Am 580",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.01;1:21:4.15",
        "pkb": "1:14:-3.59",
        "smiles": "CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 6471",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 6471",
            "KEGG: C15620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H36F3N3O5",
        "id": "cpd11269",
        "inchikey": "UEPVEQWUZJXOKB-DYQICHDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "GW 6471",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.60;1:12:19.68",
        "pkb": "1:1:-5.17;1:12:-4.06;1:27:0.93",
        "smiles": "CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\\C(=O)c1ccc(C(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 7647",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 7647",
            "KEGG: C15622"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 417.67,
        "deltagerr": 4.64,
        "formula": "C29H45N2O3S",
        "id": "cpd11270",
        "inchikey": "PKNYXWMTHFMHKD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "GW 7647",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.18;1:26:15.41",
        "pkb": "1:33:-0.28",
        "smiles": "CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 9544",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 409544; GW 9544",
            "KEGG: C15623"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.38,
        "deltagerr": 3.0,
        "formula": "C31H29N2O5",
        "id": "cpd11271",
        "inchikey": "GGUVRMBIEPYOKL-WMVCGJOFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "GW 9544",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.86",
        "pkb": "1:1:-5.00;1:12:-6.55;1:23:-7.37;1:27:0.93",
        "smiles": "C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 2433",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 2433",
            "KEGG: C15624"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 175.47,
        "deltagerr": 2.71,
        "formula": "C28H27Cl3FN2O4",
        "id": "cpd11272",
        "inchikey": "YMWJDWJXIXITMD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "GW 2433",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.94;1:37:3.82",
        "pkb": "1:19:-4.92;1:36:-2.98",
        "smiles": "CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 0742",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 0742",
            "KEGG: C15625"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H16F4NO3S2",
        "id": "cpd11273",
        "inchikey": "HWVNEWGKWRGSRK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "GW 0742",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:3.50",
        "pkb": "1:2:2.09;1:15:-4.89",
        "smiles": "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 1929",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 1929",
            "KEGG: C15626"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 288.73,
        "deltagerr": 3.29,
        "formula": "C30H28N3O4",
        "id": "cpd11274",
        "inchikey": "QTQMRBZOBKYXCG-MHZLTWQESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "GW 1929",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.75;1:22:15.64",
        "pkb": "1:4:6.46;1:10:-4.91;1:22:-0.25;1:37:-7.52",
        "smiles": "CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 9662",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-5-nitrobenzanilide; GW 9662",
            "KEGG: C15627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9ClN2O3",
        "id": "cpd11275",
        "inchikey": "DNTSIBUQMRRYIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "GW 9662",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.48",
        "pkb": "1:18:-4.38",
        "smiles": "O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SR 12813",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 485801; SR 12813",
            "KEGG: C15628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H42O7P2",
        "id": "cpd11276",
        "inchikey": "YQLJDECYQDRSBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "SR 12813",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:10.42",
        "pkb": "1:11:-5.09;1:29:-9.35;1:32:-7.76",
        "smiles": "CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGP 52608",
        "abstract_compound": null,
        "aliases": [
            "Name: CGP 52608",
            "KEGG: C15629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12N4OS2",
        "id": "cpd11277",
        "inchikey": "DDYJDIHOSRTMSE-FLIBITNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "CGP 52608",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.59;1:9:10.02;1:11:15.85",
        "pkb": "1:10:-5.98",
        "smiles": "C=CCN1C(=O)CS/C1=N\\NC(=S)NC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T 0901317",
        "abstract_compound": null,
        "aliases": [
            "Name: T 0901317; T0901317",
            "KEGG: C15630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12F9NO3S",
        "id": "cpd11278",
        "inchikey": "SGIWFELWJPNFDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "T 0901317",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.64;1:25:7.45",
        "pkb": "1:25:-6.10",
        "smiles": "O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 3965",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 3965",
            "KEGG: C15631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H31ClF3NO3",
        "id": "cpd11279",
        "inchikey": "NAXSRXHZFIBFMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "GW 3965",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:3.88",
        "pkb": "1:8:8.54;1:28:-5.22",
        "smiles": "O=C([O-])Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24(S),25-Epoxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24(S),25-Epoxycholesterol",
            "KEGG: C15632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.32,
        "deltagerr": 7.15,
        "formula": "C27H44O2",
        "id": "cpd11280",
        "inchikey": "OSENKJZWYQXHBN-XVYZBDJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "24(S),25-Epoxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.20",
        "pkb": "1:25:-1.40;1:29:-4.22",
        "smiles": "C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-24(S),25-Diepoxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24S,25)-Epoxycholesterol alpha-epoxide; 5,6-24(S),25-Diepoxycholesterol",
            "KEGG: C15633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H44O3",
        "id": "cpd11281",
        "inchikey": "IUSLCYDEWITGFD-AISCQZDLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "5,6-24(S),25-Diepoxycholesterol",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.16",
        "pkb": "1:25:-2.73;1:29:-4.53;1:30:-3.93",
        "smiles": "C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TTNPB",
        "abstract_compound": null,
        "aliases": [
            "Name: Arotinoid acid; Ro 13-7410; TTNPB",
            "KEGG: C15634"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 283.37,
        "deltagerr": 2.93,
        "formula": "C24H27O2",
        "id": "cpd11282",
        "inchikey": "FOIVPCKZDPCJJY-JQIJEIRASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "TTNPB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.12",
        "pkb": "",
        "smiles": "C/C(=C\\c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 4064",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 4064; GW-4064",
            "KEGG: C15635"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.01,
        "deltagerr": 3.68,
        "formula": "C28H21Cl3NO4",
        "id": "cpd11283",
        "inchikey": "BYTNEISLBIENSA-MDZDMXLPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "GW 4064",
        "notes": [
            "GC"
        ],
        "pka": "1:34:4.01",
        "pkb": "1:10:-0.33;1:11:-9.68;1:15:-5.20",
        "smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)[O-])c2)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-ECDCA",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-ECDCA; 6-Ethyl-CDCA; 6-Ethylchenodeoxycholic acid; 6alpha-Ethyl-chenodeoxycholic acid",
            "KEGG: C15636"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.52,
        "deltagerr": 7.11,
        "formula": "C26H43O4",
        "id": "cpd11284",
        "inchikey": "ZXERDUOLZKYMJM-ZWECCWDJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "6-ECDCA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:4.60;1:22:18.30",
        "pkb": "1:22:-1.38;1:23:-0.16",
        "smiles": "CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)[O-])[C@@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PCN",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile; PCN; Pregnenolone carbonitrile; Pregnenolone-16alpha-carbonitrile",
            "KEGG: C15637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.39,
        "deltagerr": 8.42,
        "formula": "C22H31NO2",
        "id": "cpd11285",
        "inchikey": "VSBHRRMYCDQLJF-ZDNYCOCVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "PCN",
        "notes": [
            "GC"
        ],
        "pka": "1:18:19.20;1:19:18.20",
        "pkb": "1:19:-1.40;1:23:-7.38",
        "smiles": "CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androstanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Androstanol; 5alpha-Androstan-3alpha-ol; Androstanol",
            "KEGG: C15638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.54,
        "deltagerr": 7.26,
        "formula": "C19H32O",
        "id": "cpd11286",
        "inchikey": "DJTOLSNIKJIDFF-PHFHYRSDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Androstanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30",
        "pkb": "1:20:-1.36",
        "smiles": "C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CITCO",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime; CITCO",
            "KEGG: C15639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.43,
        "deltagerr": 4.44,
        "formula": "C19H12Cl3N3OS",
        "id": "cpd11287",
        "inchikey": "ZQWBOKJVVYNKTL-AUEPDCJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "CITCO",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:-0.68;1:24:2.60",
        "smiles": "Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LG 100268",
        "abstract_compound": null,
        "aliases": [
            "Name: LG 100268",
            "KEGG: C15640"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 283.42,
        "deltagerr": 3.91,
        "formula": "C24H28NO2",
        "id": "cpd11288",
        "inchikey": "SLXTWXQUEZSSTJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "LG 100268",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:3.93",
        "pkb": "1:24:2.53",
        "smiles": "Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XCT 790",
        "abstract_compound": null,
        "aliases": [
            "Name: XCT 790",
            "KEGG: C15641"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H12F9N4O3S",
        "id": "cpd11289",
        "inchikey": "HQFNFOOGGLSBBT-AWNIVKPZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "XCT 790",
        "notes": [
            "GC"
        ],
        "pka": "1:9:6.63",
        "pkb": "1:4:-2.52;1:5:-5.48;1:12:-4.44;1:22:-4.96",
        "smiles": "COc1cc(/C=C(\\C#N)C(=O)[N-]c2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GSK 4716",
        "abstract_compound": null,
        "aliases": [
            "Name: GSK 4716",
            "KEGG: C15642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.38,
        "deltagerr": 3.74,
        "formula": "C17H18N2O2",
        "id": "cpd11290",
        "inchikey": "IKPPIUNQWSRCOZ-WOJGMQOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "GSK 4716",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.06;1:10:8.33",
        "pkb": "1:10:-6.45;1:11:1.88",
        "smiles": "CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexamethasone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexamethasone; dexamethasone",
            "KEGG: C15643",
            "MetaCyc: CPD-10549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29FO5",
        "id": "cpd11291",
        "inchikey": "UREBDLICKHMUKA-CXSFZGCWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Dexamethasone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.98;1:21:14.09;1:22:12.42;1:28:13.48",
        "pkb": "1:20:-8.56;1:21:-3.33;1:22:-3.90;1:25:-5.54;1:28:-3.39",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GW 0791",
        "abstract_compound": null,
        "aliases": [
            "Name: GW 0791",
            "KEGG: C15644"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.9,
        "deltagerr": 3.0,
        "formula": "C25H29O3",
        "id": "cpd11292",
        "inchikey": "WRWCAQNPEXYGJK-PKNBQFBNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "GW 0791",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:3.68",
        "pkb": "1:21:-2.78",
        "smiles": "CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)[O-])cc43)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octachlorocamphene",
        "abstract_compound": null,
        "aliases": [
            "Name: Octachlorocamphene",
            "KEGG: C15648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.81,
        "deltagerr": 10.07,
        "formula": "C10H8Cl8",
        "id": "cpd11293",
        "inchikey": "LVJGHULVGIFLAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Octachlorocamphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C(C)(C)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fexaramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fexaramine",
            "KEGG: C15649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 391.84,
        "deltagerr": 4.42,
        "formula": "C32H36N2O3",
        "id": "cpd11294",
        "inchikey": "VLQTUNDJHLEFEQ-KGENOOAVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Fexaramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:29:-2.31;1:33:-6.81;1:35:4.82",
        "smiles": "COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dkmpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phospho-2,3-diketo-5-methylthiopentane; 1-phosphoryloxy-2,3-diketo-5-methylthiopentane; 2,3-Diketo-5-methylthiopentyl-1-phosphate; 2,3-diketo-5-methylthio 1-phosphopentane; 2,3-diketo-5-methylthio-1-phosphopentane; 2,3-diketo-5-methylthiopentyl 1-phosphate; 2,3-diketo-5-methylthiopentyl-1-phosphate; 2,3-diketo5-methylthio-1-phosphopentane; 2-3-diketo-5-methylthio-1-phosphopentane; 5-(Methylthio)-2,3-dioxopentyl phosphate; 5-(methylsulfanyl)-2,3-dioxopentyl 1-phosphate; 5-(methylsulfanyl)-2,3-dioxopentyl phosphate; 5-(methylthio)-2,3-dioxopentyl 1-phosphate; 5-(methylthio)-2,3-dioxopentyl phosphate; 5-methylthio-1-(phosphonooxy)pentane-2,3-dione; DKM-1-P",
            "AraCyc: CPD-8999",
            "BiGG: dkmpp; hkmpp",
            "BrachyCyc: CPD-8999",
            "KEGG: C15650",
            "MetaCyc: CPD-8999"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -202.32,
        "deltagerr": 1.07,
        "formula": "C6H9O6PS",
        "id": "cpd11295",
        "inchikey": "HKEAOVFNWRDVAJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "2,3-diketo5-methylthio-1-phosphopentane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.08;1:12:1.11;1:13:6.14",
        "pkb": "1:8:-9.36",
        "smiles": "CSCCC(=O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2h3k5m",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phosphoryloxyl-2-hydroxy-3-keto-5-methylthiopentene; 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate; 2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate; 2-hydroxy-3-keto-5-methylthio-1-phosphopentene; 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl 1-phosphate; 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl 1-phosphate; 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate",
            "AraCyc: 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP",
            "BiGG: 2h3k5m",
            "BrachyCyc: 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP",
            "KEGG: C15651",
            "MetaCyc: 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -202.49,
        "deltagerr": 1.07,
        "formula": "C6H9O6PS",
        "id": "cpd11296",
        "inchikey": "YIEMFVNCENFBSD-XQRVVYSFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.34;1:12:1.36;1:13:6.40",
        "pkb": "1:8:-4.56;1:9:-7.70",
        "smiles": "CSCCC(=O)/C(O)=C/OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Neomycin C; neomycin C",
            "KEGG: C15652",
            "MetaCyc: CPD-14141"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": 70.54,
        "deltagerr": 2.93,
        "formula": "C23H52N6O13",
        "id": "cpd11297",
        "inchikey": "PGBHMTALBVVCIT-VZXHOKRSSA-T",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "Neomycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:12.29;1:39:13.19",
        "pkb": "1:8:9.73;1:10:8.30;1:19:7.92;1:22:8.69;1:31:-3.95;1:38:7.45;1:39:-3.62;1:42:9.10",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kni 102",
        "abstract_compound": null,
        "aliases": [
            "Name: Kni 102",
            "KEGG: C15654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.41,
        "deltagerr": 3.18,
        "formula": "C31H41N5O7",
        "id": "cpd11298",
        "inchikey": "XCVUOCMQYKSJJR-IGRGDXOOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 595.0,
        "name": "Kni 102",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.61;1:5:12.43;1:7:15.28;1:16:13.37;1:23:16.00;1:31:14.75",
        "pkb": "1:5:-3.87;1:24:-2.57",
        "smiles": "CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "KNI-272",
        "abstract_compound": null,
        "aliases": [
            "Name: KNI-272; Kynostatin 272",
            "KEGG: C15655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.11,
        "deltagerr": 3.42,
        "formula": "C33H41N5O6S2",
        "id": "cpd11299",
        "inchikey": "NJBBLOIWMSYVCQ-VZTVMPNDSA-N",
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        "abbreviation": "6-(alpha-D-Glucosaminyl)-1D-myo-inositol",
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        "abbreviation": "CMN 131",
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            "Name: CMN 131; Pyridyl-2-thioacetamide monohydrochloride",
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        "smiles": "NC(=S)Cc1ccccn1.[Cl-]",
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        "abbreviation": "B 823-08",
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            "KEGG: C15664"
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        "smiles": "COc1ccnc(CSc2nc3cc(C(F)(F)F)ccc3[nH]2)c1C",
        "source": "Primary Database"
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        "abbreviation": "Ro 18-5364",
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        "smiles": "COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C",
        "source": "Primary Database"
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    {
        "abbreviation": "7-Glutarylaminocephalosporanate",
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            "Name: (7R)-7-(4-Carboxybutanamido)cephalosporanate; (7R)-7-(4-carboxybutanamido)cephalosporanate; 7-Glutarylaminocephalosporanate",
            "KEGG: C15666",
            "MetaCyc: CPD-7270"
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        "abbreviation": "5caiz",
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        "aliases": [
            "Name: 5-Carboxyamino-1-(5-phospho-D-ribosyl)imidazole; 5-phosphoribosyl-5-carboxyaminoimidazole; N5-CAIR; N5-carboxyaminoimidazole ribonucleotide",
            "AraCyc: CPD0-181",
            "BiGG: 5caiz",
            "CornCyc: CPD0-181",
            "KEGG: C15667",
            "MetaCyc: CPD0-181"
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        "charge": -3,
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        "mass": 337.0,
        "name": "5-phosphoribosyl-5-carboxyaminoimidazole",
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        "smiles": "O=C([O-])Nc1cncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1pyrr",
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        "aliases": [
            "Name: 1-Pyrroline; 1-pyrroline; 3,4-Dihydro-2H-pyrrole",
            "AraCyc: CPD-6124",
            "BrachyCyc: CPD-6124",
            "ChlamyCyc: CPD-6124",
            "KEGG: C15668",
            "MetaCyc: CPD-6124"
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        "charge": 1,
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        "name": "1-Pyrroline",
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        ],
        "pka": "",
        "pkb": "1:2:10.18",
        "smiles": "C1=[NH+]CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hemeA",
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        "aliases": [
            "Name: Heme A; hemeA",
            "AlgaGEM: S_Heme_32_A_c",
            "AraGEM: S_Heme_32_A_c",
            "BiGG: hemeA",
            "JP_Creinhardtii_MSB: M_hemeA_m",
            "KEGG: C15670"
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        "charge": -2,
        "comprised_of": null,
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        "mass": 850.0,
        "name": "hemeA",
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        "source": "Primary Database"
    },
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        "abbreviation": "hemeO",
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        "aliases": [
            "Name: Heme O; heme o; hemeO",
            "AraCyc: HEME_O",
            "BiGG: hemeO",
            "BrachyCyc: HEME_O",
            "KEGG: C15672",
            "MetaCyc: HEME_O"
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        "charge": -2,
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        "name": "hemeO",
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        "source": "Primary Database"
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    {
        "abbreviation": "L-Sorbosonate",
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        "aliases": [
            "Name: 2-Dehydro-L-gulonate; 2-Dehydro-L-idonate; 2-Dehydro-L-idonic acid; 2-Keto-L-gulonate; 2-Keto-L-gulonic acid; 2-dehydro-L-gulonate; 2-dehydro-L-idonate; 2-keto-L-gulonate; 2-keto-L-idonate; 2-oxo-L-gulonate; 2oxo-L-idonate; L-Ketoidonate; L-Ketoidonic acid; L-Sorbosonate; L-Sorbosonic acid; L-sorbosonate; L-xylo-2-hex-2-ulosonate; L-xylo-2-hexulosonate; L-xylo-Hex-2-ulosonic acid",
            "BiGG: 2dhguln",
            "EcoCyc: CPD-13059",
            "KEGG: C15673",
            "MetaCyc: CPD-13059",
            "PlantCyc: CPD-13059"
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        "mass": 193.0,
        "name": "L-Sorbosonate",
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        "smiles": "O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
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        "abbreviation": "Myxothiazol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxothiazol A",
            "KEGG: C15674"
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        "mass": 487.0,
        "name": "Myxothiazol A",
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        "pka": "1:31:15.91",
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        "smiles": "CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC",
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        "abbreviation": "Myxothiazol Z",
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        "aliases": [
            "Name: Myxothiazol Z",
            "KEGG: C15675"
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        "mass": 502.0,
        "name": "Myxothiazol Z",
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        "pka": "",
        "pkb": "1:6:0.95;1:10:-0.96;1:24:-4.08;1:28:-4.89;1:32:-7.25",
        "smiles": "COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HC-toxin",
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        "aliases": [
            "Name: HC-toxin",
            "KEGG: C15676"
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        "abbreviation": "Protomycinolide IV",
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            "KEGG: C15685",
            "MetaCyc: CPD-15934"
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        "abbreviation": "Epothilone C",
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        "abbreviation": "Complestatin",
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    {
        "abbreviation": "Melithiazol A",
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            "Name: Melithiazol A",
            "KEGG: C15696"
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        "abbreviation": "Nostopeptolide A1",
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        "abbreviation": "Nostopeptolide A2",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "Spinosyn P",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:14.19;1:48:12.75",
        "pkb": "1:6:-4.59;1:12:-6.81;1:35:-4.18;1:37:9.17;1:45:-5.12;1:47:-3.61;1:48:-3.68;1:49:-3.71",
        "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H]([NH+](C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phoslactomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Phoslactomycin B",
            "KEGG: C15710"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 2.83,
        "formula": "C25H39NO8P",
        "id": "cpd11351",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "Phoslactomycin B",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.82;1:29:13.39;1:34:1.52;1:35:6.55",
        "pkb": "1:18:-2.89;1:25:-6.81;1:29:-3.52;1:31:9.81",
        "smiles": "CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CC[NH3+])[C@@H](C[C@@H](O)/C=C\\C=C/C1CCCCC1)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Balhimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Balhimycin; balhimycin",
            "KEGG: C15711",
            "MetaCyc: CPD-17525"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 1446.0,
        "name": "Balhimycin",
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        ],
        "pka": "1:25:10.06;1:26:7.93;1:67:10.74;1:77:2.99;1:91:13.77;1:92:9.54",
        "pkb": "1:50:8.49;1:54:8.95;1:67:-6.08;1:91:-5.80;1:92:-5.68",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)([NH3+])C(=O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melithiazole E",
        "abstract_compound": null,
        "aliases": [
            "Name: Cystothiazole A; Melithiazole E",
            "KEGG: C15712"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.93,
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        "is_core": 1,
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        "mass": 422.0,
        "name": "Melithiazole E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-0.15;1:10:1.60;1:18:-4.08;1:22:-4.89;1:26:-7.25",
        "smiles": "COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)C)n2)n1)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nodularin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nodularin; nodularin",
            "BrachyCyc: CPD-10366",
            "KEGG: C15713",
            "MetaCyc: CPD-10366"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H59N8O10",
        "id": "cpd11354",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 823.0,
        "name": "Nodularin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.64;1:8:13.63;1:10:14.16;1:23:3.62;1:54:3.02",
        "pkb": "1:30:-1.01;1:32:11.84",
        "smiles": "C/C=C1\\C(=O)NC(C(=O)[O-])C(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(/C=C/C(C)=C/C(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)[O-])CCC(=O)N1C",
        "source": "Primary Database"
    },
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        "abbreviation": "Myxochromide S1",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochromide S1",
            "KEGG: C15714"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.92,
        "formula": "C38H54N6O8",
        "id": "cpd11355",
        "inchikey": "BHYCLFCOZPICKT-CNDSVILGSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 722.0,
        "name": "Myxochromide S1",
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            "EQU"
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        "pka": "1:2:12.36;1:5:11.47;1:8:10.46;1:12:15.57;1:18:10.99",
        "pkb": "1:23:-1.61;1:38:-0.36",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxochromide S2",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochromide S2",
            "KEGG: C15715"
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        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "Myxochromide S2",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxochromide S3",
        "abstract_compound": null,
        "aliases": [
            "Name: Myxochromide S3",
            "KEGG: C15716"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C40H56N6O8",
        "id": "cpd11357",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "Myxochromide S3",
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        "pka": "1:2:12.36;1:5:11.47;1:8:10.46;1:12:15.57;1:18:10.99",
        "pkb": "1:23:-1.61;1:38:-0.36",
        "smiles": "C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ECO 02301",
        "abstract_compound": null,
        "aliases": [
            "Name: ECO 02301",
            "KEGG: C15717"
        ],
        "charge": 0,
        "comprised_of": null,
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        "id": "cpd11358",
        "inchikey": "NLVFTSADLUSKGV-TUEZCROESA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1297.0,
        "name": "ECO 02301",
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        "pka": "1:62:14.06;1:78:15.28;1:79:14.85;1:87:5.38;1:90:13.22;1:91:14.48;1:92:12.22",
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        "smiles": "CC(/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C([O-])CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyoverdine I",
        "abstract_compound": null,
        "aliases": [
            "Name: PVDI; Pyoverdine I; pyoverdine I; pyoverdine type I; pyoverdinePAO",
            "KEGG: C15718",
            "MetaCyc: CPD-12096"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H83N17O22",
        "id": "cpd11359",
        "inchikey": "CVWNSOHSMMCZJU-YYVBLSOISA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1333.0,
        "name": "Pyoverdine I",
        "notes": [
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        "pka": "1:39:8.18;1:47:8.73;1:87:3.43;1:93:12.80;1:94:9.45",
        "pkb": "1:39:-5.64;1:47:-5.64;1:64:-1.00;1:67:11.82;1:74:4.95;1:93:-6.68;1:94:-6.31",
        "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCN=C3C(NC(=O)CCC(=O)[O-])=Cc4cc(O)c(O)cc4N32)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coelichelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coelichelin",
            "KEGG: C15719"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -348.57,
        "deltagerr": 4.22,
        "formula": "C21H40N7O11",
        "id": "cpd11360",
        "inchikey": "ZPJLQAOTGYKOBJ-OVYGPGRDSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "Coelichelin",
        "notes": [
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        ],
        "pka": "1:4:8.59;1:8:12.21;1:14:8.26;1:21:13.35;1:25:9.01;1:37:3.21",
        "pkb": "1:4:-5.64;1:14:-5.75;1:25:-5.64;1:31:7.47;1:39:7.92",
        "smiles": "C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H]([NH3+])CCCN(O)C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lyngbyatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lyngbyatoxin; Lyngbyatoxin A",
            "KEGG: C15720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39N3O2",
        "id": "cpd11361",
        "inchikey": "KISDGNGREAJPQR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "Lyngbyatoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.10;1:15:13.14;1:20:15.06",
        "pkb": "1:10:-0.68;1:16:-3.40;1:20:-2.76",
        "smiles": "C=CC(C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triostin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Triostin A",
            "KEGG: C15721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H62N12O12S2",
        "id": "cpd11362",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1086.0,
        "name": "Triostin A",
        "notes": [
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        "pka": "1:16:10.63;1:35:11.23;1:44:14.00;1:55:14.60",
        "pkb": "1:62:0.58;1:71:-0.03",
        "smiles": "CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echinomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Echinomycin; Quinomycin A",
            "KEGG: C15722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H64N12O12S2",
        "id": "cpd11363",
        "inchikey": "AUJXLBOHYWTPFV-MXGHYKICSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1100.0,
        "name": "Echinomycin",
        "notes": [
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        "pka": "1:14:11.26;1:31:10.66;1:40:14.00;1:51:14.60",
        "pkb": "1:58:-0.03;1:67:0.58",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Nostocyclopeptide A1",
        "abstract_compound": null,
        "aliases": [
            "Name: Nostocyclopeptide A1; nostocyclopeptide A1",
            "BrachyCyc: CPD-10372",
            "KEGG: C15723",
            "MetaCyc: CPD-10372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -198.05,
        "deltagerr": 5.26,
        "formula": "C37H56N8O9",
        "id": "cpd11364",
        "inchikey": "TZHROWIOAVYSMP-YOTVQMMASA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.0,
        "name": "Nostocyclopeptide A1",
        "notes": [
            "GC"
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        "pka": "1:8:12.22;1:12:12.82;1:15:13.79;1:18:11.64;1:23:13.28;1:44:9.50;1:50:14.90",
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        "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\\[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nostocyclopeptide A2",
        "abstract_compound": null,
        "aliases": [
            "Name: Nostocyclopeptide A2; nostocyclopeptide A2",
            "BrachyCyc: CPD-10373",
            "KEGG: C15724",
            "MetaCyc: CPD-10373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.23,
        "deltagerr": 5.39,
        "formula": "C40H54N8O9",
        "id": "cpd11365",
        "inchikey": "OYHPNVXZUBWKJE-NDJHOONXSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 790.0,
        "name": "Nostocyclopeptide A2",
        "notes": [
            "GC"
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        "pka": "1:8:12.21;1:12:12.77;1:15:13.76;1:18:11.63;1:23:13.21;1:44:9.50;1:48:14.90",
        "pkb": "1:21:3.70;1:44:-5.96;1:48:-2.84",
        "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\\[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nostocyclopeptide A3",
        "abstract_compound": null,
        "aliases": [
            "Name: Nostocyclopeptide A3; nostocyclopeptide A3",
            "BrachyCyc: CPD-10374",
            "KEGG: C15725",
            "MetaCyc: CPD-10374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.86,
        "deltagerr": 5.43,
        "formula": "C41H56N8O9",
        "id": "cpd11366",
        "inchikey": "IFBHVTFUCLENGH-VHTRSIFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 804.0,
        "name": "Nostocyclopeptide A3",
        "notes": [
            "GC"
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        "abstract_compound": null,
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            "MetaCyc: CPD-10384"
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            "MetaCyc: CPD-10383"
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        "pka": "1:1:19.78;1:20:12.11;1:25:14.80;1:26:17.73",
        "pkb": "1:22:-7.19;1:25:-2.89;1:26:-1.59;1:27:-8.21;1:32:-3.02",
        "smiles": "CC(=O)C(=O)N[C@@H]1/C=C(C)/C=C/[C@@H](O)C/C=C(C)/C=C/[C@@H](O)C[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hedamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hedamycin",
            "KEGG: C15759"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -216.26,
        "deltagerr": 7.78,
        "formula": "C41H52N2O11",
        "id": "cpd11400",
        "inchikey": "RZOFHOWMWMTHDX-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "Hedamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:43:7.15;1:45:13.83;1:50:13.21",
        "pkb": "1:21:-5.17;1:30:-4.65;1:36:-4.04;1:43:-6.15;1:45:-3.41;1:46:8.75;1:50:-3.48;1:51:9.41",
        "smiles": "Cc1cc2c(c3oc(C4(C)OC4C4OC4C)cc(=O)c13)C(=O)c1c(O)c(C3CC(C)([NH+](C)C)C(O)C(C)O3)cc(C3CC([NH+](C)C)C(O)C(C)O3)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pederin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pederin; pederin",
            "KEGG: C15760",
            "MetaCyc: CPD-21471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 210.82,
        "deltagerr": 2.28,
        "formula": "C25H45NO9",
        "id": "cpd11401",
        "inchikey": "ZNEZZONMADKYTB-VRCUBXEUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 503.0,
        "name": "Pederin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.55;1:9:12.19;1:19:11.14;1:26:19.61",
        "pkb": "1:12:-4.38;1:19:-4.42;1:20:-4.83;1:26:-3.00;1:31:-4.01;1:33:-3.57",
        "smiles": "C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Concanamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Concanamycin A; concanamycin A",
            "KEGG: C15761",
            "MetaCyc: CPD-10323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H75NO14",
        "id": "cpd11402",
        "inchikey": "DJZCTUVALDDONK-HQMSUKCRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 865.0,
        "name": "Concanamycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:14.96;1:28:14.58;1:36:14.20;1:44:11.68;1:57:13.69;1:60:15.42",
        "pkb": "1:24:-2.97;1:26:-3.95;1:28:-2.99;1:36:-3.04;1:44:-4.25;1:49:-4.57;1:57:-3.27",
        "smiles": "C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Onnamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Onnamide; Onnamide A",
            "KEGG: C15762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -258.3,
        "deltagerr": 5.65,
        "formula": "C39H63N5O12",
        "id": "cpd11403",
        "inchikey": "YWUNVHXKGMPHDM-PZFGWAPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 793.0,
        "name": "Onnamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.80;1:30:3.64;1:37:11.87;1:39:19.60;1:41:11.08",
        "pkb": "1:33:-0.77;1:36:12.44;1:41:-4.42",
        "smiles": "C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SW 163C",
        "abstract_compound": null,
        "aliases": [
            "Name: SW 163C",
            "KEGG: C15763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H60N10O14S2",
        "id": "cpd11404",
        "inchikey": "LWKICZFLUHYJAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1112.0,
        "name": "SW 163C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:10.64;1:26:11.24;1:38:15.62;1:49:16.23;1:62:7.73;1:72:8.33",
        "pkb": "1:62:-5.77;1:72:-5.77",
        "smiles": "CC1NC(=O)C(NC(=O)c2nc3ccccc3cc2O)COC(=O)C2(CC2C)N(C)C(=O)C2CSSCC(C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N2C)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UK 63598",
        "abstract_compound": null,
        "aliases": [
            "Name: UK 63598",
            "KEGG: C15764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H62N10O14S2",
        "id": "cpd11405",
        "inchikey": "HBQDLHJADJTNRK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1126.0,
        "name": "UK 63598",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.67;1:16:11.27;1:28:16.23;1:41:15.62;1:73:8.33;1:74:7.73",
        "pkb": "1:73:-5.77;1:74:-5.77",
        "smiles": "CSC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coronafacic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Coronafacic acid",
            "KEGG: C15765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.04,
        "deltagerr": 1.85,
        "formula": "C12H15O3",
        "id": "cpd11406",
        "inchikey": "ONMAUQRMJXNSCG-VGMNWLOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Coronafacic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:4.42",
        "pkb": "1:10:-7.42",
        "smiles": "CC[C@H]1C=C(C(=O)[O-])[C@H]2CCC(=O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halstoctacosanolide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Halstoctacosanolide A",
            "KEGG: C15766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -252.81,
        "deltagerr": 3.75,
        "formula": "C48H76O12",
        "id": "cpd11407",
        "inchikey": "GQHNSYURZJAIPC-IFGCVEQJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 844.0,
        "name": "Halstoctacosanolide A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:13.62;1:44:14.36;1:45:15.61;1:47:15.15;1:52:12.78;1:55:11.74;1:60:14.77",
        "pkb": "1:43:-3.31;1:44:-3.21;1:45:-2.89;1:47:-2.85;1:52:-3.76;1:55:-4.20;1:60:-2.88",
        "smiles": "CCC(O)C(C)C(O)CC(O)C(O)/C=C(\\C)CC(C)C1CC(O)C(C)/C=C/C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\\C=C(/C)C(O)C(=O)/C=C(\\C)C(=O)O1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ggluabt",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Glutamylamino)butanoate; 4-(L-gamma-Glutamylamino)butanoate; 4-(L-gamma-glutamylamino)butanoate; 4-(gamma-L-glutamylamino)butanoate; 4-(glutamylamino)butanoate; gamma-Glutamyl-GABA; gamma-Glutamyl-gamma-aminobutyrate; gamma-glu-GABA; gamma-glutamyl-gamma aminobutyric acid; gamma-glutamyl-gamma-aminobutanoate; gamma-glutamyl-gamma-aminobutyrate; gamma-glutamyl-gamma-aminobutyric acid",
            "BiGG: gg4abut",
            "EcoCyc: CPD-9000",
            "KEGG: C15767",
            "MetaCyc: CPD-9000",
            "iAF1260: gg4abut"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.78,
        "deltagerr": 0.7,
        "formula": "C9H15N2O5",
        "id": "cpd11408",
        "inchikey": "MKYPKZSGLSOGLL-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "gamma-Glutamyl-GABA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.29;1:9:15.65;1:16:4.37",
        "pkb": "1:6:9.31;1:10:-1.34",
        "smiles": "[NH3+][C@@H](CCC(=O)NCCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HBOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-1,4-benzoxazin-3-one; 2-hydroxy-2H-1,4-benzoxazin-3(4H)-one; HBOA",
            "CornCyc: CPD-6364",
            "KEGG: C15769",
            "MetaCyc: CPD-6364",
            "PlantCyc: CPD-6364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.2,
        "deltagerr": 1.03,
        "formula": "C8H7NO3",
        "id": "cpd11410",
        "inchikey": "VMQBFYRBJKDACN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "HBOA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.79;1:12:10.05",
        "pkb": "1:6:-5.07;1:12:-4.93",
        "smiles": "O=C1Nc2ccccc2OC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIBOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-1,4-benzoxazin-3-one; 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one; 2,4-dihydrozy-2H-1,4-benzoxazin-3(4H)-one; DIBOA",
            "CornCyc: CPD-6365",
            "DF_Athaliana: CPD-6365",
            "KEGG: C15770",
            "MetaCyc: CPD-6365",
            "PlantCyc: CPD-6365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.8,
        "deltagerr": 1.82,
        "formula": "C8H7NO4",
        "id": "cpd11411",
        "inchikey": "COVOPZQGJGUPEY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "DIBOA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.81;1:13:7.89",
        "pkb": "1:6:-5.09;1:12:-4.98;1:13:-5.91",
        "smiles": "O=C1C(O)Oc2ccccc2N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRIBOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,7-Trihydroxy-2H-1,4-benzoxazin-3(4H)-one; 2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one; TRIBOA",
            "DF_Athaliana: CPD-6367",
            "KEGG: C15771",
            "MetaCyc: CPD-6367",
            "PlantCyc: CPD-6367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.28,
        "deltagerr": 1.83,
        "formula": "C8H7NO5",
        "id": "cpd11412",
        "inchikey": "OUEXBJICCHIILG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "TRIBOA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.86;1:13:7.83;1:14:9.60",
        "pkb": "1:6:-5.10;1:12:-4.99;1:13:-5.92;1:14:-5.73",
        "smiles": "O=C1C(O)Oc2cc(O)ccc2N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIBOA-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-1,4-benzoxazin-3-one glucoside; 2-(2,4-dihydroxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose; DIBOA-glucoside",
            "CornCyc: CPD-6563",
            "DF_Athaliana: CPD-6563",
            "KEGG: C15772",
            "PlantCyc: CPD-6563",
            "iRS1563: M_C15772_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -262.28,
        "deltagerr": 2.81,
        "formula": "C14H17NO9",
        "id": "cpd11413",
        "inchikey": "OUSLYTBGQGKTME-BJPDSMLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "DIBOA-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.90;1:19:12.21;1:22:14.42;1:23:13.20;1:24:15.03",
        "pkb": "1:5:-5.56;1:8:-5.91;1:13:-4.86;1:15:-4.13;1:19:-3.95;1:22:-3.68;1:23:-3.65;1:24:-2.98",
        "smiles": "O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium phosphate, monobasic (JAN/NF)",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium phosphate, monobasic (JAN/NF)"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2KO4P",
        "id": "cpd11414",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Potassium phosphate, monobasic (JAN/NF)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "carboxybiotin",
        "abstract_compound": null,
        "aliases": [
            "Name: carboxybiotin"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N2O5S",
        "id": "cpd11415",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "carboxybiotin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Biomass",
        "abstract_compound": null,
        "aliases": [
            "Name: Biomass",
            "JM_Creinhardtii: Biomass",
            "iAF1260: Biomass",
            "iAF692: Biomass",
            "iAO358: Biomass",
            "iAbaylyiv4: Biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11416",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Biomass",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "trdox",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized thioredoxin; Oxidizedthioredoxin; Thioredoxin disulfide; Thioredoxin sulfide",
            "AlgaGEM: S_Oxidized_32_thioredoxin_c",
            "AraGEM: S_Oxidized_32_thioredoxin_c",
            "BiGG: trdox",
            "JP_Creinhardtii_MSB: M_trdox_c; M_trdox_h",
            "KEGG: C00343"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N4O4R4S2",
        "id": "cpd11420",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "trdox",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.41;1:10:14.04;1:15:11.30",
        "pkb": "1:2:6.86;1:7:-4.88;1:11:-3.54;1:16:-2.65",
        "smiles": "*[NH2+][C@H]1CSSC[C@@H](C(*)=O)NC(=O)[C@H](*)NC(=O)[C@H](*)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trdrd",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced thioredoxin; Reducedthioredoxin; Thioredoxin; trdrd",
            "AlgaGEM: S_Thioredoxin_c",
            "AraGEM: S_Thioredoxin_c",
            "BiGG: trdrd",
            "ChlamyCyc: Thioredoxin",
            "KEGG: C00342"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N4O4R4S2",
        "id": "cpd11421",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "trdrd",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.95;1:10:15.41;1:15:13.24;1:23:10.28;1:24:9.68",
        "pkb": "1:2:6.91;1:11:-3.58;1:16:-2.66",
        "smiles": "*[NH2+][C@@H](CS)C(=O)N[C@@H](*)C(=O)N[C@@H](*)C(=O)N[C@@H](CS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12dag3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol 3-phosphate; 1,2-diacyl-sn-glycerol 3-phosphate; 3-sn-Phosphatidate; Phosphatidate; Phosphatidic acid; diacylglycerol 3-phosphate; phosphatidate; phosphatidate (E.coli)",
            "AlgaGEM: S_Phosphatidate_c",
            "AraGEM: S_Phosphatidate_c",
            "BiGG: pa_EC",
            "KEGG: C00416",
            "Maize_C4GEM: S_Phosphatidate_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5O8PR2",
        "id": "cpd11422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "1,2-diacyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.32;1:4:6.35",
        "pkb": "1:12:-5.57;1:15:-4.96",
        "smiles": "*C(=O)OCC(COP(=O)([O-])[O-])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12dgr",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacylglycerol (E.coli); 1,2-diacylglycerol; 1-2-Diglycerides; D-1,2-Diacylglycerol; Diacylglycerol; Diglyceride; diacylglycerol",
            "AlgaGEM: S_Diacylglycerol_c",
            "AraGEM: S_Diacylglycerol_c",
            "BiGG: 12dgr_EC",
            "KEGG: C00165",
            "MetaCyc: 1-2-Diglycerides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O5R2",
        "id": "cpd11423",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "1,2-Diacyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.58",
        "pkb": "1:7:-2.98;1:9:-5.57;1:11:-4.96",
        "smiles": "*C(=O)OCC(CO)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1ag3p_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycerol 3-phsophate; 1ag3p_BS",
            "iYO844: 1ag3p_BS"
        ],
        "charge": -200,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C1868H3636O700P100",
        "id": "cpd11424",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 40352.0,
        "name": "1ag3p_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "2dmmq8",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Demethylmenaquinone; 2-demethyl menaquinone; 2dmmq7",
            "AlgaGEM: S_2_45_Demethylmenaquinone_c",
            "AraGEM: S_2_45_Demethylmenaquinone_c",
            "KEGG: C05818",
            "Maize_C4GEM: S_2_45_Demethylmenaquinone_c",
            "iAO358: cll_263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22O2",
        "id": "cpd11425",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "2dmmq7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdlp_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (B. subtilis); cdlp_BS",
            "iYO844: cdlp_BS"
        ],
        "charge": -200,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7172H13744O1700P200",
        "id": "cpd11426",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133208.0,
        "name": "cdlp_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cdpdag",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate; CDP-1,2-diacylglycerol; CDP-diacylglycerol; CDPdiacylglycerol; CDPdiacylglycerol (B. subtilis); CDPdiacylglycerol, yeast-specific",
            "AlgaGEM: S_CDP_45_diacylglycerol_c",
            "AraGEM: S_CDP_45_diacylglycerol_c",
            "BiGG: cdpdag_BS",
            "KEGG: C00269",
            "Maize_C4GEM: S_CDP_45_diacylglycerol_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17N3O15P2R2",
        "id": "cpd11427",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "CDP-diacylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.56;1:14:14.03;1:17:19.22;1:20:1.82;1:24:3.20",
        "pkb": "1:3:-4.67;1:9:-3.79;1:10:4.34;1:14:-3.66;1:36:-5.39",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "d12dg_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: d12dg_BS; diglucosyl-1,2 diacylglycerol",
            "iPS189: d12dg",
            "iYO844: d12dg_BS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4636H8672O1500",
        "id": "cpd11428",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88304.0,
        "name": "d12dg_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa1",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Iso-C14:0); fa1",
            "BiGG: fa1",
            "iSB619: fa1",
            "iSO783: fa1",
            "iYO844: fa1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H27O2",
        "id": "cpd11430",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "fa1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa11",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Iso-C17:0); fa11",
            "BiGG: fa11",
            "iSB619: fa11",
            "iSO783: fa11",
            "iYO844: fa11"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H33O2",
        "id": "cpd11431",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "fa11",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa11coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C17:0 CoA  Isoheptadecanoyl-CoA; fa11coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H65N7O17P3S",
        "id": "cpd11432",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "fa11coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "fa12",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Anteiso-C17:0); fa12",
            "BiGG: fa12",
            "iSB619: fa12",
            "iYO844: fa12"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H33O2",
        "id": "cpd11433",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "fa12",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa12coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteiso-C17:0 CoA  Anteisoheptadecanoyl-CoA; fa12coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H65N7O17P3S",
        "id": "cpd11434",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "fa12coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "fa1coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C14:0 CoA  Isotetradecanoyl-CoA; fa1coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H59N7O17P3S",
        "id": "cpd11435",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 974.0,
        "name": "fa1coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "fa3",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Iso-C15:0); fa3",
            "BiGG: fa3",
            "iSB619: fa3",
            "iSO783: fa3",
            "iYO844: fa3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29O2",
        "id": "cpd11436",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "fa3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa3coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C15:0 CoA  Isopentadecanoyl-CoA; fa3coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H61N7O17P3S",
        "id": "cpd11437",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "fa3coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "fa4",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Anteiso-C15:0); fa4",
            "BiGG: fa4",
            "iSB619: fa4",
            "iYO844: fa4"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29O2",
        "id": "cpd11438",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "fa4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa4coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteiso-C15:0 CoA  Anteisopentadecanoyl-CoA; fa4coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H61N7O17P3S",
        "id": "cpd11439",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "fa4coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "fa6",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (iso-C16:0); fa6",
            "BiGG: fa6",
            "iSB619: fa6",
            "iSO783: fa6",
            "iYO844: fa6"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H31O2",
        "id": "cpd11440",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "fa6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa6coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C16:0 CoA  Isohexadecanoyl-CoA; fa6coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H63N7O17P3S",
        "id": "cpd11441",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1002.0,
        "name": "fa6coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "gtca1-45_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=45), unlinked, unsubstituted; gtca1-45_BS",
            "iYO844: gtca1-45_BS"
        ],
        "charge": -46,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C151H300N2O240P46",
        "id": "cpd11442",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 7406.0,
        "name": "gtca1-45_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "gtca2-45_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=45), unlinked, D-ala substituted; gtca2-45_BS",
            "iYO844: gtca2-45_BS"
        ],
        "charge": -46,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C286H523N47O284P46",
        "id": "cpd11443",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10583.0,
        "name": "gtca2-45_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "gtca3-45_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=45), unlinked, glucose substituted; gtca3-45_BS",
            "iYO844: gtca3-45_BS"
        ],
        "charge": -46,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C421H748N2O464P46",
        "id": "cpd11444",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 14678.0,
        "name": "gtca3-45_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "lipo1-24_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: lipo1-24_BS; lipoteichoic acid (n=24), linked, glucose substituted",
            "iYO844: lipo1-24_BS"
        ],
        "charge": -2400,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26236H47072O25500P2400",
        "id": "cpd11445",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 844304.0,
        "name": "lipo1-24_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "lipo2-24_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: lipo2-24_BS; lipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine",
            "iYO844: lipo2-24_BS"
        ],
        "charge": -2400,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31036H54272N2400O25500P2400",
        "id": "cpd11446",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 942704.0,
        "name": "lipo2-24_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "lipo3-24_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: lipo3-24_BS; lipoteichoic acid (n=24), linked, D-alanine substituted",
            "iYO844: lipo3-24_BS"
        ],
        "charge": -2400,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19036H39872N2400O18300P2400",
        "id": "cpd11447",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 669104.0,
        "name": "lipo3-24_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "lipo4-24_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: lipo4-24_BS; lipoteichoic acid (n=24), linked, unsubstituted",
            "iYO844: lipo4-24_BS"
        ],
        "charge": -2400,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11836H23072O13500P2400",
        "id": "cpd11448",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455504.0,
        "name": "lipo4-24_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "lysylpgly_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: lysylpgly_BS; lysylphophatidylglycerol",
            "iYO844: lysylpgly_BS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4336H8572N200O1100P100",
        "id": "cpd11449",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84104.0,
        "name": "lysylpgly_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "m12dg_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: m12dg_BS; monoglucosyl-1,2 diacylglycerol",
            "iPS189: m12dg",
            "iYO844: m12dg_BS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4036H7672O1000",
        "id": "cpd11450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72104.0,
        "name": "m12dg_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "mqn8",
        "abstract_compound": null,
        "aliases": [
            "Name: Menaquinone; Menatetrenone; Vitamin K2; menaquinone; vitamin K2",
            "KEGG: C00828",
            "iAG612: cbs_325",
            "iAO358: cll_495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24O2",
        "id": "cpd11451",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "mql7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptido_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidoglycan subunit of Bacillus subtilis; peptido_BS",
            "iYO844: peptido_BS"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H62N8O21",
        "id": "cpd11452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "peptido_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "pgly_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: pgly_BS; phosphatidylglycerol (B. subtils)",
            "iYO844: pgly_BS"
        ],
        "charge": -100,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3736H7272O1000P100",
        "id": "cpd11453",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 71204.0,
        "name": "pgly_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "pgp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-sn-glycerol 3'-phosphate; 3(3-Phosphatidyl-)L-glycerol 1-phosphate; 3(3-sn-Phosphatidyl)-sn-glycerol 1-phosphate; 3-phosphatidylglycerol 1-phosphate; Phosphatidylglycerophosphate; Phosphatidylglycerophosphate, yeast-specific; phosphatidylglycerophosphate (B. subtilis)",
            "AlgaGEM: S_Phosphatidylglycerophosphate_c",
            "AraGEM: S_Phosphatidylglycerophosphate_c",
            "BiGG: pgp_EC",
            "KEGG: C03892",
            "Maize_C4GEM: S_Phosphatidylglycerophosphate_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11O13P2R2",
        "id": "cpd11454",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Phosphatidylglycerophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:2.04;1:9:13.70;1:11:1.35;1:12:6.53",
        "pkb": "1:9:-3.41;1:21:-4.96;1:25:-5.57",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ps_PA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol 3-phospho-L-serine; 3-O-sn-Phosphatidyl-L-serine; L-1-Phosphatidylserine; O3-Phosphatidyl-L-serine; Phosphatidyl-L-serine; Phosphatidylserine; phosphatidylserine (B. subtilis); phosphatidylserine, yeast-specific",
            "AlgaGEM: S_Phosphatidylserine_c",
            "AraGEM: S_Phosphatidylserine_c",
            "BiGG: ps_BS",
            "KEGG: C02737",
            "Maize_C4GEM: S_Phosphatidylserine_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11NO10PR2",
        "id": "cpd11455",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "ps_BS",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.18;1:14:1.47",
        "pkb": "1:11:9.38;1:18:-5.57;1:21:-4.96",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pe_PA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-Phosphatidyl)-ethanolamine; (3-Phosphatidyl)ethanolamine; 1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine; Cephalin; L-1-Phosphatidylethanolamine; O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine; Phosphatidylethanolamine; phosphatidylethanolamine (B. subtilis); phosphatidylethanolamine, yeast-specific",
            "AlgaGEM: S_Phosphatidylethanolamine_c",
            "AraGEM: S_Phosphatidylethanolamine_c",
            "BiGG: psetha_BS",
            "JM_Creinhardtii: PE",
            "KEGG: C00350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO8PR2",
        "id": "cpd11456",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.87",
        "pkb": "1:10:-5.57;1:15:-4.96;1:19:10.00",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "t12dg_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: t12dg_BS; triglucosyl-1,2 diacylglycerol",
            "iPS189: t12dg",
            "iYO844: t12dg_BS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5236H9672O2000",
        "id": "cpd11458",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104504.0,
        "name": "t12dg_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tcam_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: minor teichoic acid (acetylgalactosamine glucose; minor teichoic acid (acetylgalactosamine glucose phosphate, n=30); tcam",
            "BiGG: tcam",
            "iPS189: tcam",
            "iSB619: tcam",
            "iYO844: tcam_BS"
        ],
        "charge": -30,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C420H692N30O391P30",
        "id": "cpd11459",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 13338.0,
        "name": "tcam",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dna",
        "abstract_compound": null,
        "aliases": [
            "Name: (Deoxyribonucleotide)m; (Deoxyribonucleotide)n; (Deoxyribonucleotide)n+m; DNA; DNAn; DNAn+1; Deoxyribonucleic acid",
            "AlgaGEM: S_DNA_c",
            "BiGG: dna",
            "KEGG: C00039",
            "RiceCyc: DNA",
            "SorghumCyc: DNA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O13P2R3",
        "id": "cpd11461",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA_W",
        "abstract_compound": null,
        "aliases": [
            "Name: mRNA",
            "iAbaylyiv4: RNA_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11462",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "mRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PROTEIN_W",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein",
            "AlgaGEM: S_Protein_c",
            "AraGEM: S_Protein_c",
            "KEGG: C00017",
            "RiceCyc: Protein",
            "SorghumCyc: Protein"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11463",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Butanoyl-ACPs; Butanoyl-[acp]; Butyryl-ACP; Butyryl-ACP (n-C4:0ACP); Butyryl-[acp]; Butyryl-[acyl-carrier protein]; a butanoyl-[acp]; a butyryl-[acp]",
            "AraCyc: Butanoyl-ACPs",
            "BiGG: butACP",
            "BrachyCyc: Butanoyl-ACPs",
            "KEGG: C05745",
            "MetaCyc: Butanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28N2O8PRS",
        "id": "cpd11464",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Butyryl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2beACP",
        "abstract_compound": null,
        "aliases": [
            "Name: But-2-enoyl-[acyl-carrier protein]",
            "AlgaGEM: S_But_45_2_45_enoyl_45__91_acyl_45_carrier_32_protein_93__c; S_But_45_2_45_enoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "AraGEM: S_But_45_2_45_enoyl_45__91_acyl_45_carrier_32_protein_93__c; S_But_45_2_45_enoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "BiGG: but2eACP",
            "JP_Creinhardtii_MSB: M_but2eACP_h",
            "KEGG: C04246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O8PRS",
        "id": "cpd11465",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "But-2-enoyl-[acyl-carrier protein]",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-5.63",
        "smiles": "*SC(=O)/C=C/C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myrsACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristoyl-ACP (n-C14:0ACP); Myristoyl-ACP-n-C14-0ACP; Myristoyl-[acyl-carrier protein]; Tetradecanoyl-[acp]; Tetradecanoyl-[acyl-carrier protein]; tetradecanoyl-acp",
            "AlgaGEM: S_Tetradecanoyl_45__91_acp_93__c; S_Tetradecanoyl_45__91_acp_93__p",
            "AraGEM: S_Tetradecanoyl_45__91_acp_93__c; S_Tetradecanoyl_45__91_acp_93__p",
            "BiGG: myrsACP",
            "KEGG: C05761",
            "Maize_C4GEM: S_Tetradecanoyl_45__91_acp_93__c; S_Tetradecanoyl_45__91_acp_93__p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H48N2O8PRS",
        "id": "cpd11466",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 567.0,
        "name": "Myristoyl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-5.73",
        "smiles": "*SC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tmrs2eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Tetradecenoyl-[acp]; Tetradec-2-enoyl-ACPs; a (2E)-tetradec-2-enoyl-[acp]; a trans tetradec-2-enoyl-[acp]; trans-Tetradec-2-enoyl-[acp]; trans-Tetradec-2-enoyl-[acyl-carrier protein]; trans-tetradec-2-enoyl-acp",
            "AraCyc: Tetradec-2-enoyl-ACPs",
            "BiGG: tmrs2eACP",
            "BrachyCyc: Tetradec-2-enoyl-ACPs",
            "KEGG: C05760",
            "MetaCyc: Tetradec-2-enoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H45N2O8PRS",
        "id": "cpd11467",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "(2E)-Tetradecenoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ddcaACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecanoyl-ACP; Dodecanoyl-ACP (n-C12:0ACP); Dodecanoyl-ACPs; Dodecanoyl-[acp]; Dodecanoyl-[acyl-carrier protein]; Lauroyl-[acyl-carrier protein]; a dodecanoyl-[acp]; a dodecanoyl-[acyl-carrier protein]; a lauryl-[acp]",
            "AraCyc: Dodecanoyl-ACPs",
            "BiGG: ddcaACP",
            "BrachyCyc: Dodecanoyl-ACPs",
            "KEGG: C05223",
            "MetaCyc: Dodecanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H44N2O8PRS",
        "id": "cpd11468",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "Dodecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2tddACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Dodecenoyl-[acp]; Dodec-2-enoyl-ACPs; a (2E)-dodec-2-enoyl-[acp]; a trans dodec-2-enoyl-[acp]; a trans dodec-2-enoyl-[acyl-carrier protein]; trans-Dodec-2-enoyl-[acp]; trans-Dodec-2-enoyl-[acyl-carrier protein]; trans-dodec-2-enoyl-acp",
            "AraCyc: Dodec-2-enoyl-ACPs",
            "BiGG: tddec2eACP",
            "BrachyCyc: Dodec-2-enoyl-ACPs",
            "KEGG: C05758",
            "MetaCyc: Dodec-2-enoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H41N2O8PRS",
        "id": "cpd11469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "(2E)-Dodecenoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Octanoyl-ACP; Octanoyl-ACP (n-C8:0ACP); Octanoyl-ACPs; Octanoyl-[acp]; Octanoyl-[acyl-carrier protein]; an octanoyl-[acp]",
            "AraCyc: Octanoyl-ACPs",
            "BiGG: ocACP",
            "BrachyCyc: Octanoyl-ACPs",
            "KEGG: C05752",
            "MetaCyc: Octanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H36N2O8PRS",
        "id": "cpd11470",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "Octanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2toceACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Octenoyl-[acp]; (2E)-octenoyl-[acp]; 2-Octenoyl-ACPs; 2-Octenoyl-[acyl-carrier protein]; Oct-2-enoyl-[acyl-carrier protein]; a (2E)-oct-2-enoyl-[acp]; a trans oct-2-enoyl-[acp]; a trans-oct-2-enoyl-[acp]; a trans-oct-2-enoyl-[acyl-carrier protein]; trans-Oct-2-enoyl-[acp]; trans-Oct-2-enoyl-[acyl-carrier protein]",
            "AraCyc: 2-Octenoyl-ACPs",
            "BiGG: toct2eACP",
            "BrachyCyc: 2-Octenoyl-ACPs",
            "KEGG: C05751",
            "MetaCyc: 2-Octenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H34N2O8PRS",
        "id": "cpd11471",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "(2E)-Octenoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexanoyl-ACP; Hexanoyl-ACP (n-C6:0ACP); Hexanoyl-ACPs; Hexanoyl-[acp]; Hexanoyl-[acyl-carrier protein]; a 5-hexanoyl-[acp]; a 5-hexanoyl-[acyl-carrier protein]; a hexanoyl-[acp]; a hexanoyl-[acyl-carrier-protein]",
            "AraCyc: Hexanoyl-ACPs",
            "BiGG: hexACP",
            "BrachyCyc: Hexanoyl-ACPs",
            "KEGG: C05749",
            "MetaCyc: Hexanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31N2O8PRS",
        "id": "cpd11472",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "Hexanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2theACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Hexenoyl-[acp]; Hex-2-enoyl-ACPs; a (2E)-hex-2-enoyl-[acp]; a trans hex-2-enoyl-[acp]; trans-Hex-2-enoyl-[acp]; trans-Hex-2-enoyl-[acyl-carrier protein]; trans-hex-2-enoyl-acp",
            "AraCyc: Hex-2-enoyl-ACPs",
            "BiGG: thex2eACP",
            "BrachyCyc: Hex-2-enoyl-ACPs",
            "KEGG: C05748",
            "MetaCyc: Hex-2-enoyl-ACPs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H29N2O8PRS",
        "id": "cpd11473",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "(2E)-Hexenoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Decanoyl-ACP; Decanoyl-ACP (n-C10:0ACP); Decanoyl-ACPs; Decanoyl-HmqF-Proteins; Decanoyl-[acp]; Decanoyl-[acyl-carrier protein]; a decanoyl-[acp]",
            "AraCyc: Decanoyl-ACPs",
            "BiGG: dcaACP",
            "BrachyCyc: Decanoyl-ACPs",
            "KEGG: C05755",
            "MetaCyc: Decanoyl-ACPs; Decanoyl-HmqF-Proteins"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H40N2O8PRS",
        "id": "cpd11474",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "Decanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2tdeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Decenoyl-[acp]; trans-2-Decenoyl-[acyl-carrier protein]; trans-Dec-2-enoyl-[acp]; trans-Dec-2-enoyl-[acyl-carrier protein]; trans-dec-2-enoyl-acp",
            "AlgaGEM: S_trans_45_Dec_45_2_45_enoyl_45__91_acp_93__c; S_trans_45_Dec_45_2_45_enoyl_45__91_acp_93__p",
            "AraGEM: S_trans_45_Dec_45_2_45_enoyl_45__91_acp_93__c; S_trans_45_Dec_45_2_45_enoyl_45__91_acp_93__p",
            "BiGG: tdec2eACP",
            "JP_Creinhardtii_MSB: M_tdec2eACP_h",
            "KEGG: C05754"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H37N2O8PRS",
        "id": "cpd11475",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "(2E)-Decenoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-5.63",
        "smiles": "*SC(=O)/C=C/CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hedacp",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecanoyl-[acp]; Hexadecanoyl-[acyl-carrier protein]; hexadecanoyl-acp",
            "AlgaGEM: S_Hexadecanoyl_45__91_acp_93__c; S_Hexadecanoyl_45__91_acp_93__p",
            "AraGEM: S_Hexadecanoyl_45__91_acp_93__c; S_Hexadecanoyl_45__91_acp_93__p",
            "BiGG: palmACP",
            "KEGG: C05764",
            "Maize_C4GEM: S_Hexadecanoyl_45__91_acp_93__c; S_Hexadecanoyl_45__91_acp_93__p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H51N2O8PRS",
        "id": "cpd11476",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 595.0,
        "name": "hexadecanoyl-acp",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-5.73",
        "smiles": "*SC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tpalm2eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Hexadecenoyl-[acp]; 2-Hexadecenoyl-ACPs; a (2E)-hexadec-2-enoyl-[acp]; a trans hexadec-2-enoyl-[acyl-carrier protein]; a trans hexadecenoyl-[acp]; trans-Hexadec-2-enoyl-[acp]; trans-Hexadec-2-enoyl-[acyl-carrier protein]; trans-hexadec-2-enoyl-acp",
            "AraCyc: 2-Hexadecenoyl-ACPs",
            "BiGG: tpalm2eACP",
            "BrachyCyc: 2-Hexadecenoyl-ACPs",
            "KEGG: C05763",
            "MetaCyc: 2-Hexadecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H49N2O8PRS",
        "id": "cpd11477",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "(2E)-Hexadecenoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hbACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxybutanoyl-[acyl-carrier protein]; (R)-3-Hydroxybutanoyl-[acyl-carrier protein]",
            "AlgaGEM: S__40_3R_41__45_3_45_Hydroxybutanoyl_45__91_acyl_45_carrier_32_protein_93__c; S__40_3R_41__45_3_45_Hydroxybutanoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "AraGEM: S__40_3R_41__45_3_45_Hydroxybutanoyl_45__91_acyl_45_carrier_32_protein_93__c; S__40_3R_41__45_3_45_Hydroxybutanoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "BiGG: 3hbutACP",
            "JP_Creinhardtii_MSB: M_3hbutACP_h",
            "KEGG: C04618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27N2O9PRS",
        "id": "cpd11478",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "(R)-3-Hydroxybutanoyl-[acyl-carrier protein]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.46",
        "pkb": "1:7:-5.76;1:8:-2.60",
        "smiles": "*SC(=O)C[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hhACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxyhexanoyl-[acp]; (R)-3-Hydroxyhexanoyl-[acyl-carrier protein]; D-3-Hydroxyhexanoyl-[acp]; D-3-Hydroxyhexanoyl-[acyl-carrier protein]; R-3-hydroxyhexanoyl-ACPs; a (3R)-3-hydroxyhexanoyl-[acp]; a beta-hydroxyhexanoyl-[acp]; an (R)-3-hydroxyhexanoyl-[acp]",
            "AraCyc: R-3-hydroxyhexanoyl-ACPs",
            "BiGG: 3hhexACP",
            "BrachyCyc: R-3-hydroxyhexanoyl-ACPs",
            "KEGG: C05747",
            "MetaCyc: R-3-hydroxyhexanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31N2O9PRS",
        "id": "cpd11479",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 471.0,
        "name": "D-3-Hydroxyhexanoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hddACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxydodecanoyl-[acp]; (R)-3-Hydroxydodecanoyl-[acyl-carrier protein]; D-3-Hydroxydodecanoyl-[acp]; D-3-Hydroxydodecanoyl-[acyl-carrier protein]; R-3-hydroxydodecanoyl-ACPs; a (3R)-3-hydroxydodecanoyl-[acp]; a (R)-3-hydroxydodecanoyl-[acp]; a beta-hydroxydodecanoyl-[acp]",
            "AraCyc: R-3-hydroxydodecanoyl-ACPs",
            "BiGG: 3hddecACP",
            "BrachyCyc: R-3-hydroxydodecanoyl-ACPs",
            "KEGG: C05757",
            "MetaCyc: R-3-hydroxydodecanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H43N2O9PRS",
        "id": "cpd11480",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.0,
        "name": "D-3-Hydroxydodecanoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hpaACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxyhexadecanoyl-[acyl-carrier protein]; (3R)-3-Hydroxypalmitoyl-[acyl-carrier protein]; (R)-3-Hydroxyhexadecanoyl-[acyl-carrier protein]; (R)-3-Hydroxypalmitoyl-[acyl-carrier protein]; R-3-hydroxypalmitoyl-[acyl-carrier protein]; R-3-hydroxypalmitoyl-acyl-carrierprotein-",
            "AlgaGEM: S__40_3R_41__45_3_45_Hydroxypalmitoyl_45__91_acyl_45_carrier_32_protein_93__c; S__40_3R_41__45_3_45_Hydroxypalmitoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "AraGEM: S__40_3R_41__45_3_45_Hydroxypalmitoyl_45__91_acyl_45_carrier_32_protein_93__c; S__40_3R_41__45_3_45_Hydroxypalmitoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "BiGG: 3hpalmACP",
            "JP_Creinhardtii_MSB: M_3hpalmACP_h",
            "KEGG: C04633"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H49N2O9PRS",
        "id": "cpd11481",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 611.0,
        "name": "R-3-hydroxypalmitoyl-acyl-carrierprotein-",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.06",
        "pkb": "1:6:-2.77;1:11:-5.76",
        "smiles": "*SC(=O)C[C@H](O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hdeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxydecanoyl-[acyl-carrier protein]; (R)-3-Hydroxydecanoyl-[acyl-carrier protein]; Beta-hydroxydecanoyl-ACPs; a (3R)-3-hydroxydecanoyl-[acp]; a beta-hydroxydecanoyl-[acp]; an (R)-3-hydroxydecanoyl-[acp]; an (R)-3-hydroxydecanoyl-[acyl-carrier protein]",
            "AraCyc: Beta-hydroxydecanoyl-ACPs",
            "BiGG: 3hdecACP",
            "BrachyCyc: Beta-hydroxydecanoyl-ACPs",
            "KEGG: C04619",
            "MetaCyc: Beta-hydroxydecanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H40N2O9PRS",
        "id": "cpd11482",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 527.0,
        "name": "(R)-3-Hydroxydecanoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hocACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxyoctanoyl-[acyl-carrier protein]; (R)-3-Hydroxyoctanoyl-[acyl-carrier protein]",
            "AlgaGEM: S__40_3R_41__45_3_45_Hydroxyoctanoyl_45__91_acyl_45_carrier_32_protein_93__c; S__40_3R_41__45_3_45_Hydroxyoctanoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "AraGEM: S__40_3R_41__45_3_45_Hydroxyoctanoyl_45__91_acyl_45_carrier_32_protein_93__c; S__40_3R_41__45_3_45_Hydroxyoctanoyl_45__91_acyl_45_carrier_32_protein_93__p",
            "BiGG: 3hoctACP",
            "JP_Creinhardtii_MSB: M_3hoctACP_h",
            "KEGG: C04620"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H36N2O9PRS",
        "id": "cpd11483",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "(R)-3-Hydroxyoctanoyl-[acyl-carrier protein]",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.06",
        "pkb": "1:11:-5.76;1:12:-2.77",
        "smiles": "*SC(=O)C[C@H](O)CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3htdACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxytetradecanoyl-[acyl-carrier protein]; (R)-3-Hydroxytetradecanoyl-[acyl-carrier protein]; HMA; R-3-hydroxy-myristoyl-ACP; R-3-hydroxymyristoyl-ACPs; a (3R)-3-hydroxymyristoyl-[acp]; a (3R)-3-hydroxymyristoyl-[acyl-carrier protein]; a (3R)-3-hydroxytetradecanoyl-[acp]; a (3R)-3-hydroxytetradecanoyl-[acyl-carrier protein]; a beta-hydroxymyristoyl-[acp]; an (3R)-3-hydroxymyristoyl-[acp]; an (3R)-3-hydroxymyristoyl-[acyl-carrier protein]; an (R)-3-hydroxytetradecanoyl-[acyl-carrier protein]; beta-Hydroxymyristyl-[acyl-carrier protein]",
            "AraCyc: R-3-hydroxymyristoyl-ACPs",
            "BiGG: 3hmrsACP",
            "BrachyCyc: R-3-hydroxymyristoyl-ACPs",
            "KEGG: C04688",
            "MetaCyc: R-3-hydroxymyristoyl-ACPs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H47N2O9PRS",
        "id": "cpd11484",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.0,
        "name": "HMA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxhdACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxohexadecanoyl-[acp]; 3-Oxohexadecanoyl-[acyl-carrier protein]; 3-oxo-palmitoyl-ACPs; 3-oxohexadecanoyl-acp; a 3-keto-palmitoyl-[acp]; a 3-ketopalmitoyl-[acp]; a 3-oxo-hexadecanoyl-[acp]; a 3-oxo-palmitoyl-[acp]; a 3-oxohexadecanoyl-[acp]; a 3-oxopalmitoyl-[acp]; a 3-oxopalmitoyl-[acyl-carrier-protein]",
            "AraCyc: 3-oxo-palmitoyl-ACPs",
            "BiGG: 3opalmACP",
            "BrachyCyc: 3-oxo-palmitoyl-ACPs",
            "KEGG: C05762",
            "MetaCyc: 3-oxo-palmitoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H50N2O9PRS",
        "id": "cpd11485",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "3-oxohexadecanoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxhACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxohexanoyl-[acp]; 3-Oxohexanoyl-[acyl-carrier protein]; 3-oxo-hexanoyl-ACPs; a 3-oxo-hexanoyl-[acp]; a 3-oxohexanoyl-[acp]; a 3-oxohexanoyl-[acyl-carrier protein]",
            "AraCyc: 3-oxo-hexanoyl-ACPs",
            "BiGG: 3ohexACP",
            "BrachyCyc: 3-oxo-hexanoyl-ACPs",
            "KEGG: C05746",
            "MetaCyc: 3-oxo-hexanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H30N2O9PRS",
        "id": "cpd11486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "3-Oxohexanoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxdeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxodecanoyl-[acp]; 3-Oxodecanoyl-[acyl-carrier protein]; 3-oxo-decanoyl-ACPs; 3-oxodecanoyl-acp; a 3-keto-decanoyl-[acp]; a 3-ketodecanoyl-[acp]; a 3-oxo-decanoyl-[acp]; a 3-oxodecanoyl-[acp]; a 3-oxodecanoyl-[acyl-carrier-protein]",
            "AraCyc: 3-oxo-decanoyl-ACPs",
            "BiGG: 3odecACP",
            "BrachyCyc: 3-oxo-decanoyl-ACPs",
            "KEGG: C05753",
            "MetaCyc: 3-oxo-decanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H38N2O9PRS",
        "id": "cpd11487",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "3-oxodecanoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "actACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetoacetyl-ACP; Acetoacetyl-ACPs; Acetoacetyl-[acp]; Acetoacetyl-[acyl-carrier protein]; an acetoacetyl-[acp]; an acetoacetyl-[acyl-carrier protein]; an acetoacetyl-[acyl-carrier-protein]",
            "AraCyc: Acetoacetyl-ACPs",
            "BiGG: actACP",
            "BrachyCyc: Acetoacetyl-ACPs",
            "KEGG: C05744",
            "MetaCyc: Acetoacetyl-ACP; Acetoacetyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26N2O9PRS",
        "id": "cpd11488",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "Acetoacetyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxddACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxododecanoyl-[acp]; 3-Oxododecanoyl-[acyl-carrier protein]; 3-oxo-dodecanoyl-ACPs; 3-oxododecanoyl-acp; a 3-keto-dodecanoyl-[acp]; a 3-ketododecanoyl-[acp]; a 3-ketododecanoyl-[acyl-carrier-protein]; a 3-oxo-dodecanoyl-[acp]; a 3-oxododecanoyl-[acp]",
            "AraCyc: 3-oxo-dodecanoyl-ACPs",
            "BiGG: 3oddecACP",
            "BrachyCyc: 3-oxo-dodecanoyl-ACPs",
            "KEGG: C05756",
            "MetaCyc: 3-oxo-dodecanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H42N2O9PRS",
        "id": "cpd11489",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.0,
        "name": "3-oxododecanoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxocACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-octanoyl-ACPs; 3-Oxooctanoyl-[acp]; 3-Oxooctanoyl-[acyl-carrier protein]; 3-oxooctanoyl-acp; a 3-oxo-octanoyl-[acp]; a 3-oxooctanoyl-[acp]; a 3-oxooctanoyl-[acyl-carrier-protein]",
            "AraCyc: 3-Oxo-octanoyl-ACPs",
            "BiGG: 3ooctACP",
            "BrachyCyc: 3-Oxo-octanoyl-ACPs",
            "KEGG: C05750",
            "MetaCyc: 3-Oxo-octanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H34N2O9PRS",
        "id": "cpd11490",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.0,
        "name": "3-oxooctanoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxtdACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxotetradecanoyl-[acp]; 3-Oxotetradecanoyl-[acyl-carrier protein]; 3-oxo-myristoyl-ACPs; 3-oxotetradecanoyl-acp; a 3-keto-myristoyl-[acp]; a 3-ketomyristoyl-[acp]; a 3-oxo-myristoyl-[acp]; a 3-oxo-tetradecanoyl-[acp]; a 3-oxo-tetradecanoyl-[acyl-carrier protein]; a 3-oxomyristoyl-[acp]; a 3-oxotetradecanoyl-[acp]; a 3-oxotetradecanoyl-[acyl-carrier protein]",
            "AraCyc: 3-oxo-myristoyl-ACPs",
            "BiGG: 3omrsACP",
            "BrachyCyc: 3-oxo-myristoyl-ACPs",
            "KEGG: C05759",
            "MetaCyc: 3-oxo-myristoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H46N2O9PRS",
        "id": "cpd11491",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "3-oxotetradecanoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malACP",
        "abstract_compound": null,
        "aliases": [
            "Name: MALONYL-ACP; Malonyl-[acp]; Malonyl-[acyl-carrier protein]; Malonyl-acyl-carrierprotein-; a malonyl-[acp]; carboxyacetyl-[acyl-carrier protein]; malonyl-PigH; malonyl-S-ACP; malonyl-[acyl-carrier protein]; malonyl-acyl-carrier-protein",
            "AraCyc: MALONYL-ACP",
            "BiGG: malACP",
            "BrachyCyc: MALONYL-ACP",
            "KEGG: C01209",
            "MetaCyc: MALONYL-ACP; malonyl-PigH"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24N2O10PRS",
        "id": "cpd11492",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Malonyl-acyl-carrierprotein-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: ACP; ACP-MONOMER; ACP-SH; AcpP; Acyl-carrier protein; All-holo-ACPs; AmbB; AmbE; ArmB; Aryl-Carrier-Proteins; D-alanine-carrier-protein; DdaD; DhbF; GdnH; Gramicidin-S-synthetases; HlmE; HmqF-Proteins; Holo-AcmD-Proteins; Holo-Arginyl-Carrier-Proteins; Holo-Bmp1; Holo-CmaA-peptidyl-carrier-protein; Holo-CmaD-peptidyl-carrier-protein; Holo-DhbB; Holo-EntB; Holo-EntF; Holo-LYS2-peptidyl-carrier-protein; Holo-LovF; Holo-PltL; Holo-SfmA-peptidyl-carrier-protein; Holo-SfmB-peptidyl-carrier-protein; Holo-SfmC-peptidyl-carrier-protein; Holo-SibE-Proteins; Holo-Tryptophyl-Carrier-Proteins; Holo-[acyl-carrie-protein]; Holo-[acyl-carrier protein]; Lovastatin-nonaketide-synthase; MAS; MSL3; Non-ribosomal-peptide-synthetases; NovH-proteins; OxyC; PKS15-1; PKS2; Peptidyl-Carrier-Proteins; PhsA; PhsB; PhsC; PigG; PigH; PigJ; PmsE; PmsG; PpsAE-PKS-Protein; SgcC2-Proteins; [Acyl-carrier protein]; [acp]-group; [acyl-carrier protein]; [acyl-carrier protein]-group; a holo-[acp]; a soluble ACP; a soluble [acp]; a soluble [acyl-carrier protein]; a soluble holo-ACP; a soluble holo-[acp]; a soluble holo-[acyl-carrier protein]; acyl carrier protein; acylcarrierprotein; all holo-acyl carrier proteins; holo-ACP; holo-Alanyl-Carrier-Proteins; holo-Cysteinyl-Carrier-Proteins; holo-Glutamyl-Carrier-Proteins; holo-Glycyl-Carrier-Proteins; holo-L-Threonyl-Carrier-Proteins; holo-Peptidyl-carrier-proteins; holo-Prolyl-carrier-proteins; holo-Seryl-Carrier-Proteins; holo-VibB; holo-[acyl-carrier protein]",
            "AraCyc: ACP",
            "BiGG: ACP",
            "BrachyCyc: ACP",
            "KEGG: C00229",
            "MetaCyc: ACP; ACP-GROUP; ACP-MONOMER; All-holo-ACPs; AmbB; AmbE; ArmB; Aryl-Carrier-Proteins; D-alanine-carrier-protein; DdaD; DhbF; GdnH; Gramicidin-S-synthetases; HlmE; HmqF-Proteins; Holo-AcmD-Proteins; Holo-Arginyl-Carrier-Proteins; Holo-Bmp1; Holo-CmaA-peptidyl-carrier-protein; Holo-CmaD-peptidyl-carrier-protein; Holo-DhbB; Holo-EntB; Holo-EntF; Holo-LYS2-peptidyl-carrier-protein; Holo-LovF; Holo-PltL; Holo-SfmA-peptidyl-carrier-protein; Holo-SfmB-peptidyl-carrier-protein; Holo-SfmC-peptidyl-carrier-protein; Holo-SibE-Proteins; Holo-Tryptophyl-Carrier-Proteins; Lovastatin-nonaketide-synthase; MAS; MSL3; Non-ribosomal-peptide-synthetases; NovH-proteins; OxyC; PKS15-1; PKS2; Peptidyl-Carrier-Proteins; PhsA; PhsB; PhsC; PigG; PigH; PigJ; PmsE; PmsG; PpsAE-PKS-Protein; SgcC2-Proteins; holo-ACP; holo-Alanyl-Carrier-Proteins; holo-Cysteinyl-Carrier-Proteins; holo-Glutamyl-Carrier-Proteins; holo-Glycyl-Carrier-Proteins; holo-L-Threonyl-Carrier-Proteins; holo-Peptidyl-carrier-proteins; holo-Prolyl-carrier-proteins; holo-Seryl-Carrier-Proteins; holo-VibB"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H22N2O7PRS",
        "id": "cpd11493",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acACP",
        "abstract_compound": null,
        "aliases": [
            "Name: ACETYL-ACP; Acetyl-ACP; Acetyl-[acyl-carrier protein]; acetyl-[acyl-carrier protein]; acetylacylcarrier-protein; an acetyl-[acp]",
            "AraCyc: ACETYL-ACP",
            "BiGG: acACP",
            "BrachyCyc: ACETYL-ACP",
            "KEGG: C03939",
            "MetaCyc: ACETYL-ACP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24N2O8PRS",
        "id": "cpd11494",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Acetyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_99",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylbutanoyl-ACP; 2-methylbutyryl-ACP",
            "iAG612: cbs_99"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H29N2O8PRS",
        "id": "cpd11495",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "2-methylbutyryl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "4-methyl-3-oxo-hexanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-3-oxo-hexanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31N2O9PRS",
        "id": "cpd11496",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "4-methyl-3-oxo-hexanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "4-methyl-3-hydroxy-hexanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-3-hydroxy-hexanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H33N2O9PRS",
        "id": "cpd11497",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "4-methyl-3-hydroxy-hexanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "4-methyl-trans-hex-2-enoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-trans-hex-2-enoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31N2O8PRS",
        "id": "cpd11498",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "4-methyl-trans-hex-2-enoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "4-methyl-hexanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-hexanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H33N2O8PRS",
        "id": "cpd11499",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "4-methyl-hexanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "6-methyl-3-oxo-octanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methyl-3-oxo-octanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H35N2O9PRS",
        "id": "cpd11500",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "6-methyl-3-oxo-octanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "6-methyl-3-hydroxy-octanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methyl-3-hydroxy-octanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N2O9PRS",
        "id": "cpd11501",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "6-methyl-3-hydroxy-octanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "6-methyl-trans-oct-2-enoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methyl-trans-oct-2-enoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H35N2O8PRS",
        "id": "cpd11502",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "6-methyl-trans-oct-2-enoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "6-methyl-octanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methyl-octanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N2O8PRS",
        "id": "cpd11503",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.0,
        "name": "6-methyl-octanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "8-methyl-3-oxo-decanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methyl-3-oxo-decanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H39N2O9PRS",
        "id": "cpd11504",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "8-methyl-3-oxo-decanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "8-methyl-3-hydroxy-decanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methyl-3-hydroxy-decanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H41N2O9PRS",
        "id": "cpd11505",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.0,
        "name": "8-methyl-3-hydroxy-decanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "8-methyl-trans-dec-2-enoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methyl-trans-dec-2-enoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H39N2O8PRS",
        "id": "cpd11506",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "8-methyl-trans-dec-2-enoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "8-methyl-decanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methyl-decanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H41N2O8PRS",
        "id": "cpd11507",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "8-methyl-decanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "10-methyl-3-oxo-dodecanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-methyl-3-oxo-dodecanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H43N2O9PRS",
        "id": "cpd11508",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 567.0,
        "name": "10-methyl-3-oxo-dodecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "10-methyl-3-hydroxy-dodecanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-methyl-3-hydroxy-dodecanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H45N2O9PRS",
        "id": "cpd11509",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 569.0,
        "name": "10-methyl-3-hydroxy-dodecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "10-methyl-trans-dodec-2-enoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-methyl-trans-dodec-2-enoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H43N2O8PRS",
        "id": "cpd11510",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 551.0,
        "name": "10-methyl-trans-dodec-2-enoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "10-methyl-dodecanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-methyl-dodecanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H45N2O8PRS",
        "id": "cpd11511",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.0,
        "name": "10-methyl-dodecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
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        "abbreviation": "14-methyl-pentadecanoyl-ACP",
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        "aliases": [
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        "abbreviation": "3-Oxooctodecanoyl-ACP",
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        "id": "cpd11570",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.0,
        "name": "3-Oxooctodecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-Hydroxyoctodecanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyoctodecanoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H55N2O9PRS",
        "id": "cpd11571",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.0,
        "name": "3-Hydroxyoctodecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "trans-Octodec-2-enoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-Octodec-2-enoyl-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O8PRS",
        "id": "cpd11572",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "trans-Octodec-2-enoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Octodecanoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Octodecanoyl-ACP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H55N2O8PRS",
        "id": "cpd11573",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.0,
        "name": "Octodecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "mobd",
        "abstract_compound": null,
        "aliases": [
            "Name: MoO4-2; MoO42-; Molybdate; Molybdate ion; molybdate; molybdate ion",
            "AraCyc: CPD-3",
            "BiGG: mobd",
            "ChlamyCyc: CPD-3",
            "KEGG: C06232",
            "MetaCyc: CPD-3"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "MoO4",
        "id": "cpd11574",
        "inchikey": "MEFBJEMVZONFCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Molybdate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-2.30;1:5:3.30",
        "pkb": "",
        "smiles": "O=[Mo](=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mops",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(N-morpholino)propanesulfonate; 3-(N-morpholino)propanesulfonic acid; 3-(n-Morpholino)Propanesulfonic Acid; MOPS; morpholinopropane sulfonic acid",
            "EcoCyc: CPD0-1958",
            "MetaCyc: CPD0-1958",
            "iYO844: mops"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.67,
        "deltagerr": 1.67,
        "formula": "C7H15NO4S",
        "id": "cpd11575",
        "inchikey": "DVLFYONBTKHTER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "MOPS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:-0.96",
        "pkb": "1:8:6.88;1:12:-8.31",
        "smiles": "O=S(=O)([O-])CCC[NH+]1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "metox-R",
        "abstract_compound": null,
        "aliases": [
            "Name: L-methionine R-oxide",
            "BiGG: metox__R",
            "iPS189: metox-R",
            "iRR1083: metox-R",
            "iYO844: metox-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO3S",
        "id": "cpd11576",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-methionine R-oxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lanth",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-thiobis-L-alanine; 3,3'-thiodi-L-alanine; DL-lanthionine; L-lanthionine; Lanthionine; S-((2R)-2-amino-2-carboxyethyl)-L-cysteine; S-(2-amino-2-carboxyethyl)-, (R)-L-cysteine; beta,beta'-thiodi-L-alanine; lanthionine",
            "EcoCyc: CPD-3736",
            "MetaCyc: CPD-3736",
            "iYO844: lanth"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.8,
        "deltagerr": 0.97,
        "formula": "C6H12N2O4S",
        "id": "cpd11577",
        "inchikey": "DWPCPZJAHOETAG-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Lanthionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:1.71;1:12:2.43",
        "pkb": "1:7:9.44;1:8:8.83",
        "smiles": "[NH3+][C@@H](CSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexs",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexanesulfonate; hexane-1-sulfonate; hexanesulfonate; hexanesulfonic acid",
            "EcoCyc: CPD0-2074",
            "MetaCyc: CPD0-2074",
            "iMO1053-PAO1: hexs",
            "iMO1056: hexs",
            "iYO844: hexs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.3,
        "deltagerr": 0.87,
        "formula": "C6H13O3S",
        "id": "cpd11578",
        "inchikey": "FYAQQULBLMNGAH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "hexanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:-0.61",
        "pkb": "",
        "smiles": "CCCCCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eths",
        "abstract_compound": null,
        "aliases": [
            "Name: ethane sulfonate; ethanesulfonate",
            "BiGG: ethso3",
            "EcoCyc: CPD-10434",
            "MetaCyc: CPD-10434",
            "iAF1260: ethso3",
            "iAbaylyiv4: ETHANESULFONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -125.78,
        "deltagerr": 0.75,
        "formula": "C2H5O3S",
        "id": "cpd11579",
        "inchikey": "CCIVGXIOQKPBKL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "ethanesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:-1.30",
        "pkb": "",
        "smiles": "CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly-gln-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Gln; L-Glycylglutamine; gly-gln; glycyl-L-glutamine; glycyl-glutamine",
            "EcoCyc: CPD-13394",
            "MetaCyc: CPD-13394",
            "iPS189: gly-gln-L",
            "iRR1083: gly-gln-L",
            "iYO844: gly-gln-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.59,
        "deltagerr": 0.92,
        "formula": "C7H13N3O4",
        "id": "cpd11580",
        "inchikey": "PNMUAGGSDZXTHX-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Gly-Gln",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.96;1:10:13.53;1:14:3.48",
        "pkb": "1:8:8.14;1:11:-1.59;1:12:-4.48",
        "smiles": "NC(=O)CC[C@H](NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly-asn-L",
        "abstract_compound": null,
        "aliases": [
            "Name: gly-asn-L; glycyl-L-asparagine",
            "iPS189: gly-asn-L",
            "iRR1083: gly-asn-L",
            "iYO844: gly-asn-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N3O4",
        "id": "cpd11581",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "gly-asn-L",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ala-L-Thr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: N-L-alanyl-L-threonine; ala-L-Thr-L",
            "iPS189: ala-L-thr-L",
            "iRR1083: ala-L-Thr-L",
            "iYO844: ala-L-Thr-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N2O4",
        "id": "cpd11582",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "ala-L-Thr-L",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ala-L-leu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Leu; L-alanyl-L-leucine; N-L-Alanyl-L-leucine; ala-leu; alanyl-leucine",
            "EcoCyc: CPD-13398",
            "MetaCyc: CPD-13398",
            "iPS189: ala-L-leu-L",
            "iRR1083: ala-L-leu-L",
            "iYO844: ala-L-leu-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.61,
        "deltagerr": 0.77,
        "formula": "C9H18N2O3",
        "id": "cpd11583",
        "inchikey": "RDIKFPRVLJLMER-BQBZGAKWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Ala-Leu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.91;1:13:3.96",
        "pkb": "1:10:8.39;1:12:-4.20",
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ala-L-his-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-His; Alanylhistidine; L-alanyl-L-histidine; ala-his; alanyl-histidine",
            "EcoCyc: CPD-13401",
            "MetaCyc: CPD-13401",
            "iPS189: ala-L-his-L",
            "iRR1083: ala-L-his-L",
            "iYO844: ala-L-his-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.71,
        "deltagerr": 1.14,
        "formula": "C9H14N4O3",
        "id": "cpd11584",
        "inchikey": "XZWXFWBHYRFLEF-FSPLSTOPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Ala-His",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.81;1:13:13.42;1:16:3.36",
        "pkb": "1:10:8.39;1:12:6.55;1:14:-4.54",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-alagly",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Gly; L-alanyl-glycine; L-alanylglycine; ala-gly",
            "BiGG: L_alagly",
            "EcoCyc: ALA-GLY",
            "MetaCyc: ALA-GLY",
            "iPS189: L-alagly",
            "iRR1083: L-alagly"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.08,
        "deltagerr": 0.65,
        "formula": "C5H10N2O3",
        "id": "cpd11585",
        "inchikey": "CXISPYVYMQWFLE-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "L-alanylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.32;1:9:3.66",
        "pkb": "1:6:8.39;1:10:-4.67",
        "smiles": "C[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ala-L-glu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: ala-L-glu-L",
            "iPS189: ala-L-glu-L",
            "iRR1083: ala-L-glu-L",
            "iYO844: ala-L-glu-L"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13N2O5",
        "id": "cpd11586",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "ala-L-glu-L",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ala-L-gln-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Gln; L-alanyl-L-glutamine; ala-L-gln-L; ala-gln",
            "EcoCyc: CPD-13403",
            "MetaCyc: CPD-13403",
            "iPS189: ala-L-gln-L",
            "iRR1083: ala-L-gln-L",
            "iYO844: ala-L-gln-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.9,
        "deltagerr": 0.91,
        "formula": "C8H15N3O4",
        "id": "cpd11587",
        "inchikey": "HJCMDXDYPOUFDY-WHFBIAKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "Ala-Gln",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.05;1:11:13.51;1:15:3.57",
        "pkb": "1:9:8.39;1:12:-1.59;1:13:-4.24",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly-pro-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Proline, 1-glycyl-; gly-pro-L",
            "iPS189: gly-pro-L",
            "iRR1083: gly-pro-L",
            "iYO844: gly-pro-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12N2O3",
        "id": "cpd11588",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "gly-pro-L",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gly-asp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: N-glycyl-L-aspartic acid; gly-asp; gly-asp-L; glycyl-L-aspartate; glycyl-L-aspartic acid",
            "EcoCyc: CPD-13406",
            "MetaCyc: CPD-13406",
            "iPS189: gly-asp-L",
            "iRR1083: gly-asp-L",
            "iSO783: gly-asp-L"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.19,
        "deltagerr": 0.67,
        "formula": "C6H9N2O5",
        "id": "cpd11589",
        "inchikey": "SCCPDJAQCXWPTF-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "gly-asp-L",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.41;1:11:5.08;1:12:3.17",
        "pkb": "1:7:8.14;1:9:-4.76",
        "smiles": "[NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "met-L-ala-L",
        "abstract_compound": null,
        "aliases": [
            "Name: met-L-ala-L",
            "iPS189: met-L-ala-L",
            "iRR1083: met-L-ala-L",
            "iYO844: met-L-ala-L"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15N2O3S",
        "id": "cpd11590",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "met-L-ala-L",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gly-met-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Met; N-Glycyl-L-methionine; N-glycyl-L-methionine; gly-met; glycyl-L-methionine",
            "EcoCyc: CPD-13393",
            "MetaCyc: CPD-13393",
            "iPS189: gly-met-L",
            "iRR1083: gly-met-L",
            "iYO844: gly-met-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.45,
        "deltagerr": 1.03,
        "formula": "C7H14N2O3S",
        "id": "cpd11591",
        "inchikey": "PFMUCCYYAAFKTH-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Gly-Met",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.76;1:11:3.73",
        "pkb": "1:8:8.14;1:10:-4.44",
        "smiles": "CSCC[C@H](NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly-glu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: gly-glu-L; gly-l-glu",
            "iPS189: gly-glu-L",
            "iRR1083: gly-glu-L",
            "iSO783: gly-glu-L",
            "iYO844: gly-glu-L"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O5",
        "id": "cpd11592",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "gly-glu-L",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ala-L-asp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanyl-L-aspartate; ala-L-asp-L; ala-asp",
            "EcoCyc: CPD-13404",
            "MetaCyc: CPD-13404",
            "iPS189: ala-L-asp-L",
            "iRR1083: ala-L-asp-L",
            "iYO844: ala-L-asp-L"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.5,
        "deltagerr": 0.66,
        "formula": "C7H11N2O5",
        "id": "cpd11593",
        "inchikey": "XAEWTDMGFGHWFK-IMJSIDKUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "ala-L-asp-L",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.41;1:10:5.19;1:13:3.28",
        "pkb": "1:8:8.39;1:12:-4.52",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dextrin; Starch",
            "AlgaGEM: S_Dextrin_p",
            "AraGEM: S_Dextrin_c; S_Dextrin_p",
            "BiGG: dextrin",
            "KEGG: C00721; G00725; G10545",
            "Maize_C4GEM: S_Dextrin_c; S_Dextrin_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O10R2",
        "id": "cpd11594",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "Dextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cro4",
        "abstract_compound": null,
        "aliases": [
            "Name: CrO42-; chromate",
            "BiGG: cro4",
            "EcoCyc: CPD-4422",
            "MetaCyc: CPD-4422",
            "iSO783: cro4",
            "iYO844: cro4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2CrO4",
        "id": "cpd11595",
        "inchikey": "KRVSOGSZCMJSLX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "chromate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-2.30;1:4:3.30",
        "pkb": "",
        "smiles": "O=[Cr](=O)(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "buts",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butane sulfonic acid; 1-butanesulfonate; 1-butanesulfonic acid; butane-1-sulfonic acid; butanesulfonate; n-butyl-1-sulfonate",
            "BiGG: butso3",
            "EcoCyc: CPD-3744",
            "MetaCyc: CPD-3744",
            "iAF1260: butso3",
            "iMA945: butso3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.54,
        "deltagerr": 0.79,
        "formula": "C4H9O3S",
        "id": "cpd11596",
        "inchikey": "QDHFHIQKOVNCNC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "butanesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-0.87",
        "pkb": "",
        "smiles": "CCCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arsenb",
        "abstract_compound": null,
        "aliases": [
            "Name: ARSENOBETAINE; Arsenobetaine",
            "KEGG: C19331",
            "iYO844: arsenb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11AsO2",
        "id": "cpd11597",
        "inchikey": "SPTHHTGLGVZZRH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "ARSENOBETAINE",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.90",
        "pkb": "",
        "smiles": "C[As+](C)(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "antim",
        "abstract_compound": null,
        "aliases": [
            "Name: Antimonite; antimonite ion",
            "EcoCyc: ANTIMONITE",
            "MetaCyc: ANTIMONITE",
            "iYO844: antim"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3O3Sb",
        "id": "cpd11598",
        "inchikey": "SZOADBKOANDULT-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Antimonite",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.37;1:2:18.37;1:3:18.37",
        "pkb": "1:1:-0.85;1:2:-2.89;1:3:-4.49",
        "smiles": "O[Sb](O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3amba",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-aminobutanoate; 3-aminobutanoic acid; 3-aminobutyric acid; DL-3-aminobutyrate; DL-3-aminobutyric acid; DL-beta-amino-n-butyric acid; beta-homoalanine",
            "MetaCyc: CPD-4748",
            "PlantCyc: CPD-4748",
            "iYO844: 3amba"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd11599",
        "inchikey": "OQEBBZSWEGYTPG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "3-aminobutanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.22",
        "pkb": "1:5:10.53",
        "smiles": "CC([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pectin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pectin; Poly(1,4-alpha-D-galacturonide); pectin; poly (1,4-alpha-D-galacturonide)",
            "AlgaGEM: S_Pectin_c",
            "BiGG: pectin",
            "KEGG: C00714; G10591",
            "RiceCyc: PECTIN",
            "SorghumCyc: PECTIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H34O24R2",
        "id": "cpd11601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 734.0,
        "name": "Pectin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inulin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,2-beta-D-Fructosyl)m; (1,2-beta-D-Fructosyl)m-1; (1,2-beta-D-Fructosyl)n; (1,2-beta-D-Fructosyl)n+1; (2,1-beta-D-Fructosyl)n; (2,1-beta-D-Fructosyl)n+1; 1,1-kestotetraose; Inulin; Nystose; beta-D-Fructofuranosyl-(2->1)beta-D-fructofuranosyl-(2->1)beta-D-fructofuranosyl alpha-D-glucopyranoside; nystose",
            "BrachyCyc: NYSTOSE",
            "CornCyc: NYSTOSE",
            "KEGG: C03323; G00741; G04981",
            "MaizeCyc: NYSTOSE",
            "MetaCyc: NYSTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -281.46,
        "deltagerr": 1.64,
        "formula": "C24H42O21",
        "id": "cpd11602",
        "inchikey": "FLDFNEBHEXLZRX-DLQNOBSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Inulin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.46;1:13:13.52;1:14:15.06;1:20:11.87;1:22:14.02;1:23:14.55",
        "pkb": "1:3:-4.70;1:9:-3.99;1:13:-3.68;1:14:-2.98;1:17:-4.08;1:20:-4.01;1:22:-3.68;1:23:-2.98",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-Methyl-D-Glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-methyl-beta-D-glucopyranose; b-Methyl-D-Glucoside; b-methyl-D-glucoside; beta-methyl-D-glucoside; methyl beta-D-glucoside; methyl-beta-D-glucopyranoside; methyl-beta-D-glucopyranoside hemihydrate; methyl-beta-D-glucose",
            "EcoCyc: CPD-3570",
            "MetaCyc: CPD-3570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.07,
        "deltagerr": 0.41,
        "formula": "C7H14O6",
        "id": "cpd11603",
        "inchikey": "HOVAGTYPODGVJG-XUUWZHRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "b-Methyl-D-Glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.03;1:9:13.20;1:10:14.42;1:11:12.21",
        "pkb": "1:8:-2.98;1:9:-3.65;1:10:-3.68;1:11:-3.95;1:12:-4.05;1:13:-4.92",
        "smiles": "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mqn7",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-7; Menaquinone 7; menaquinone(7); menaquinone-7",
            "BiGG: mqn7",
            "CornCyc: CPD-9718",
            "MetaCyc: CPD-9718",
            "iPS189: mqn7",
            "iSO783: mqn7"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 767.84,
        "deltagerr": 4.74,
        "formula": "C46H64O2",
        "id": "cpd11606",
        "inchikey": "RAKQPZMEYJZGPI-LJWNYQGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "Menaquinone 7",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.22;1:48:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pepd",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide",
            "AlgaGEM: S_Peptide_c",
            "AraGEM: S_Peptide_c",
            "BiGG: pepd",
            "KEGG: C00012",
            "Maize_C4GEM: S_Peptide_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11608",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A",
        "abstract_compound": null,
        "aliases": [
            "Name: A; Acceptor; Hydrogen-acceptor; Oxidized donor",
            "AlgaGEM: S_Acceptor_c",
            "AraGEM: S_Acceptor_c",
            "KEGG: C00028",
            "Maize_C4GEM: S_Acceptor_c",
            "iRS1563: M_C00028_c; M_C00028_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2NR",
        "id": "cpd11609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AH2",
        "abstract_compound": null,
        "aliases": [
            "Name: AH2; Donor; Hydrogen-donor; Reduced acceptor",
            "AlgaGEM: S_Reduced_32_acceptor_c",
            "AraGEM: S_Reduced_32_acceptor_c",
            "KEGG: C00030",
            "Maize_C4GEM: S_Reduced_32_acceptor_c",
            "iRS1563: M_C00030_c; M_C00030_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2",
        "id": "cpd11610",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2.0,
        "name": "AH2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl coenzyme A; Acyl-CoA; Medium-Chain-Acyl-CoAs; Short-Chain-Acyl-CoAs",
            "AlgaGEM: S_Acyl_45_CoA_c",
            "AraGEM: S_Acyl_45_CoA_c",
            "BiGG: acoa",
            "KEGG: C00040",
            "MetaCyc: Medium-Chain-Acyl-CoAs; Short-Chain-Acyl-CoAs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31N7O17P3RS",
        "id": "cpd11611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.0,
        "name": "Acyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Amino acid; Amino acids",
            "KEGG: C00045",
            "iRS1563: M_Amino_acids_c; M_C00045_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd11612",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.35",
        "pkb": "1:4:10.78",
        "smiles": "*C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_414",
        "abstract_compound": null,
        "aliases": [
            "Name: (Ribonucleotide)m; (Ribonucleotide)n; (Ribonucleotide)n+m; RNA; RNA(linear); RNAn; RNAn+1; Ribonucleic acid",
            "AlgaGEM: S_RNA_c",
            "KEGG: C00046",
            "Maize_C4GEM: S_RNA_c",
            "RiceCyc: RNA",
            "SorghumCyc: RNA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O19P3R3",
        "id": "cpd11613",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "RNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metal",
        "abstract_compound": null,
        "aliases": [
            "Name: Metal",
            "KEGG: C00050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11614",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Metal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trna",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA; tRNA(n); tRNA(n+1); transfer RNA",
            "KEGG: C00066",
            "iIN800: trna",
            "iRS1563: M_C00066_c",
            "iRS1597: C00066_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd11615",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RCHO",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldehyde; RCHO",
            "AlgaGEM: S_Aldehyde_c",
            "AraGEM: S_Aldehyde_c",
            "KEGG: C00071",
            "Maize_C4GEM: S_Aldehyde_c",
            "iRS1563: M_C00071_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHOR",
        "id": "cpd11616",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30.0,
        "name": "RCHO",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-7.34",
        "smiles": "*C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "olipep",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligopeptide",
            "KEGG: C00098",
            "iIN800: olipep"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11617",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Oligopeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dpep",
        "abstract_compound": null,
        "aliases": [
            "Name: DPEP; Dipeptide",
            "KEGG: C00107",
            "iAO358: cll_159; cll_160",
            "iIN800: dpep"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11618",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "DPEP",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.49;1:7:3.44",
        "pkb": "1:1:9.83;1:9:-2.99",
        "smiles": "*C([NH3+])C(=O)NC(*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dolp",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichol phosphate; Dolichyl phosphate",
            "AlgaGEM: S_Dolichyl_32_phosphate_c",
            "AraGEM: S_Dolichyl_32_phosphate_c",
            "BiGG: dolp",
            "JP_Creinhardtii_MSB: M_dolp_c",
            "KEGG: C00110; G10622"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H43O4P",
        "id": "cpd11619",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Dolichyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fdxrd",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced ferredoxin; Reducedferredoxin",
            "AlgaGEM: S_Reduced_32_ferredoxin_c; S_Reduced_32_ferredoxin_p",
            "AraGEM: S_Reduced_32_ferredoxin_c; S_Reduced_32_ferredoxin_m; S_Reduced_32_ferredoxin_p",
            "BiGG: fdxrd",
            "JM_Creinhardtii: RFer; RFer_c; RFer_m",
            "KEGG: C00138"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2R4S6",
        "id": "cpd11620",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Reducedferredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fdxox",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized ferredoxin; Oxidizedferredoxin",
            "AlgaGEM: S_Oxidized_32_ferredoxin_c; S_Oxidized_32_ferredoxin_p",
            "AraGEM: S_Oxidized_32_ferredoxin_c; S_Oxidized_32_ferredoxin_m; S_Oxidized_32_ferredoxin_p",
            "BiGG: fdxox",
            "JM_Creinhardtii: OFer; OFer_c; OFer_m",
            "KEGG: C00139"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2R4S6",
        "id": "cpd11621",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Oxidizedferredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercaptan; Thiol",
            "KEGG: C00145",
            "iRS1563: M_C00145_c; M_C00145_m",
            "iRS1597: C00145_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd11622",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "Thiol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-Amino acid; L-Amino acid",
            "AlgaGEM: S_L_45_Amino_32_acid_c",
            "AraGEM: S_L_45_Amino_32_acid_c",
            "KEGG: C00151",
            "Maize_C4GEM: S_L_45_Amino_32_acid_c",
            "MetaCyc: Aliphatic-L-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd11623",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "L-Amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.35",
        "pkb": "1:3:10.78",
        "smiles": "*[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pc_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine; Choline phosphatide; Lecithin; PHOSPHATIDYLCHOLINE; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine, yeast-specific",
            "AraCyc: PHOSPHATIDYLCHOLINE",
            "BiGG: pc_EC; pc_SC",
            "BrachyCyc: PHOSPHATIDYLCHOLINE",
            "KEGG: C00157",
            "MetaCyc: PHOSPHATIDYLCHOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18NO8PR2",
        "id": "cpd11624",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Lecithin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.86",
        "pkb": "1:18:-5.57;1:21:-4.96",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo acid; 2-Oxo carboxylate; 2-Oxocarboxylate; 2-Oxocarboxylic acid",
            "AlgaGEM: S_2_45_Oxo_32_acid_c",
            "KEGG: C00161",
            "MetaCyc: 2-Oxo-Acids",
            "iRS1563: M_C00161_c",
            "iRS1597: C00161_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2O3R",
        "id": "cpd11625",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "2-Oxo acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.20",
        "pkb": "1:5:-5.98",
        "smiles": "*C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Phosphooligonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Phosphooligonucleotide",
            "KEGG: C00172"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O22P4R3",
        "id": "cpd11627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "3'-Phosphooligonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: ACYL-ACP; Acyl-SfmA; Acyl-[acyl-carrier protein]; CH3(CH2)xCO-S-ACP; Long-chain acyl-[acyl-carrier protein]; Long-chain-acyl-[acyl-carrier protein]; VL-diunsaturated-acyl-ACPs; a very-long-chain di-unsaturated fattyl acyl-[acp]; a very-long-chain di-unsaturated fattyl acyl-[acyl-carrier protein]; acyl-ACP; acyl-[acyl carrier protein]; an acyl-ACP; an acyl-[acp]; an acyl-[acyl-carrier protein]",
            "AraCyc: ACYL-ACP",
            "BrachyCyc: ACYL-ACP",
            "ChlamyCyc: ACYL-ACP",
            "KEGG: C00173; C20683",
            "MetaCyc: ACYL-ACP; Acyl-SfmA; VL-diunsaturated-acyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4OR2S",
        "id": "cpd11628",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "Acyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Acid",
            "KEGG: C00174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11629",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavin",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavin; Ox-NADPH-Hemoprotein-Reductases; Oxidized-Flavins",
            "KEGG: C00176",
            "MetaCyc: Ox-NADPH-Hemoprotein-Reductases; Oxidized-Flavins"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8N4O2R",
        "id": "cpd11630",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Flavin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:5.98",
        "pkb": "1:3:-4.83;1:6:-0.42",
        "smiles": "*n1c2nc(=O)[n-]c(=O)c-2nc2cc(C)c(C)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic aldehyde",
        "abstract_compound": null,
        "aliases": [
            "BiGG: bzal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6O",
        "id": "cpd11631",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Aromatic aldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hn",
        "abstract_compound": null,
        "aliases": [
            "Name: Light; Photon; hn; hnu",
            "AraCyc: Light",
            "BiGG: photon",
            "CornCyc: Light",
            "KEGG: C00205",
            "MetaCyc: Light"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11632",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "hn",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagen",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen",
            "KEGG: C00211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N4O5R3",
        "id": "cpd11633",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Collagen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleotide",
            "KEGG: C00215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11634",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Nucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribosomal RNA; rRNA",
            "KEGG: C00240"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd11635",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "rRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.46;1:12:2.13;1:13:14.76;1:22:12.95;1:27:1.53;1:35:14.13;1:36:13.40",
        "pkb": "1:8:-3.67;1:13:-2.98;1:22:-3.67;1:32:-4.15;1:35:-3.63;1:36:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])O[C@H]2[C@@H](O)[C@H](*)O[C@@H]2COP(=O)([O-])O[C@H]2[C@@H](O)[C@H](*)O[C@@H]2CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amide",
        "abstract_compound": null,
        "aliases": [
            "Name: Amide; Primary-Aliphatic-Amides",
            "KEGG: C00241",
            "MetaCyc: Primary-Aliphatic-Amides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NOR",
        "id": "cpd11636",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Amide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.81",
        "pkb": "1:4:3.41",
        "smiles": "*C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oacoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxoacyl-CoA",
            "BiGG: 3oacoa",
            "KEGG: C00264",
            "iND750: 3oacoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33N7O18P3RS",
        "id": "cpd11637",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "3-Oxoacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.19;1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Single-stranded DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Single-stranded DNA",
            "KEGG: C00271"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O19P4R3",
        "id": "cpd11639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "Single-stranded DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h2",
        "abstract_compound": null,
        "aliases": [
            "Name: H2; Hydrogen; dihydrogen; hydrogen; hydrogen molecule",
            "BiGG: h2",
            "BrachyCyc: HYDROGEN-MOLECULE",
            "ChlamyCyc: HYDROGEN-MOLECULE",
            "KEGG: C00282",
            "MetaCyc: HYDROGEN-MOLECULE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.69,
        "deltagerr": 0.71,
        "formula": "H2",
        "id": "cpd11640",
        "inchikey": "UFHFLCQGNIYNRP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2.0,
        "name": "H2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[H][H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxylic ester; Ester",
            "KEGG: C00287; C02391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R2",
        "id": "cpd11641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-4.97",
        "smiles": "*OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trypsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Trypsin; Trypsin crystallized",
            "KEGG: C00298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11644",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Trypsin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanamycin",
            "KEGG: C00304"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36N3O10R2",
        "id": "cpd11645",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Kanamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.31;1:27:12.91;1:28:12.43;1:32:14.56;1:33:13.77",
        "pkb": "1:17:9.45;1:18:7.57;1:19:-3.63;1:27:-3.78;1:28:-3.48;1:30:8.72;1:32:-3.43;1:33:-3.56",
        "smiles": "[1*]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([2*])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_162",
        "abstract_compound": null,
        "aliases": [
            "Name: TPEP; Tripeptide",
            "KEGG: C00316",
            "iAO358: cll_161; cll_162"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O4R3",
        "id": "cpd11646",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "TPEP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trypsinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Trypsinogen",
            "KEGG: C00321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Trypsinogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagen type IV",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen type IV",
            "KEGG: C00335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11648",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagen type IV",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LPS_W",
        "abstract_compound": null,
        "aliases": [
            "Name: LPS; Lipopolysaccharide",
            "KEGG: C00338",
            "iAbaylyiv4: LPS_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "LPS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Long-chain alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Long-chain alcohol",
            "KEGG: C00339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3OR",
        "id": "cpd11650",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "Long-chain alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.77",
        "pkb": "1:2:-1.59",
        "smiles": "*CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rbrdxRD",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced rubredoxin",
            "BiGG: rbrdxRD",
            "KEGG: C00340",
            "TS_Athaliana: met1098_c; met1098_x",
            "iJN746: rbrdxRD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11651",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced rubredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pg",
        "abstract_compound": null,
        "aliases": [
            "Name: 3(3-Phosphatidyl-)glycerol; 3-(3-sn-Phosphatidyl)glycerol; Phosphatidylglycerol; Phosphatidylglycerol, yeast-specific; PtdGro",
            "AlgaGEM: S_Phosphatidylglycerol_c",
            "AraGEM: S_Phosphatidylglycerol_c",
            "BiGG: pg_SC",
            "JM_Creinhardtii: PG; PG_c",
            "KEGG: C00344"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12O10PR2",
        "id": "cpd11652",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Phosphatidylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.89;1:8:15.57;1:9:13.64",
        "pkb": "1:8:-2.97;1:9:-3.39;1:17:-4.96;1:21:-5.57",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Long-chain carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Long-chain carboxylate; Long-chain carboxylic acid",
            "KEGG: C00347"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O2R",
        "id": "cpd11653",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Long-chain carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:4.29",
        "pkb": "",
        "smiles": "*CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphooligonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphooligonucleotide",
            "KEGG: C00351"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O19P4R3",
        "id": "cpd11655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "5'-Phosphooligonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Casein",
        "abstract_compound": null,
        "aliases": [
            "Name: Casein",
            "KEGG: C00367"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O4R3",
        "id": "cpd11656",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Casein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "starch",
        "abstract_compound": null,
        "aliases": [
            "Name: Starch",
            "AlgaGEM: S_Starch_acc; S_Starch_c; S_Starch_p",
            "AraGEM: S_Starch_p",
            "BiGG: starch",
            "JM_Creinhardtii: Starch_c",
            "KEGG: C00369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O10R2",
        "id": "cpd11657",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "Starch",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dextran",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,6-alpha-D-Glucosyl)m; (1,6-alpha-D-Glucosyl)m+1; (1,6-alpha-D-Glucosyl)n; (1,6-alpha-D-Glucosyl)n+1; 1,6-alpha-D-Glucan; 1,6-alpha-Glucan; Dextran; Dextran 40; Dextran 70; Dextran 75; Elsinan; Glucan; Isomaltosaccharide; Isomaltotri-itol; Isomaltotriose; Nigeran; Nigerosaccharide",
            "DF_Athaliana: 1-6-alpha-D-glucan",
            "KEGG: C00372; C01442; G00402; G00784; G00816; G00843; G01194; G01235; G01365; G03511; G10502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O10R2",
        "id": "cpd11658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Dextran",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bemiparin; Enoxaparin; Heparin",
            "KEGG: C00374"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H33N2O36R2S5",
        "id": "cpd11659",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.0,
        "name": "Heparin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RCH2NH2",
        "abstract_compound": null,
        "aliases": [
            "Name: Primary amine; RCH2NH2",
            "KEGG: C00375"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH5NR",
        "id": "cpd11660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 31.0,
        "name": "RCH2NH2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:11.42",
        "smiles": "*C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steroid",
        "abstract_compound": null,
        "aliases": [
            "Name: Steroid",
            "KEGG: C00377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32O",
        "id": "cpd11661",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Steroid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C80 dolichol; Dolichol; dolichol; dolichol-16; dolichol-group; dolichyl",
            "AraCyc: DOLICHOL-GROUP",
            "BiGG: dolichol",
            "BrachyCyc: DOLICHOL-GROUP",
            "KEGG: C00381",
            "MetaCyc: CPD-17840; DOLICHOL-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 380.87,
        "deltagerr": 7.71,
        "formula": "C80H132O",
        "id": "cpd11662",
        "inchikey": "COURORAOJFKVCU-AMBVJARFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Dolichol",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.11",
        "pkb": "1:12:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxygalactose; Fucose",
            "KEGG: C00382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11663",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neomycin",
            "KEGG: C00384"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H29N4O5R",
        "id": "cpd11664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Neomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.92;1:21:14.56;1:22:12.90",
        "pkb": "1:2:-3.21;1:9:9.75;1:10:8.21;1:11:-7.76;1:19:8.87;1:20:7.63;1:21:-3.51;1:22:-3.62",
        "smiles": "*[C@H]1[C@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "qh2",
        "abstract_compound": null,
        "aliases": [
            "Name: CoQH2; QH2; Ubiquinol; dihydroubiquinone; reduced ubiquinone; ubiquinol",
            "BiGG: qh2",
            "KEGG: C00390",
            "iGT196: qh2",
            "iMEO21: qh2",
            "iNJ661: qh2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28O4",
        "id": "cpd11665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "QH2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calmodulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Calmodulin",
            "KEGG: C00391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Calmodulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fibrinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Blood coagulation factor I; Fibrinogen",
            "KEGG: C00393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11667",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fibrinogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pencil",
        "abstract_compound": null,
        "aliases": [
            "Name: Penam; Penicillin",
            "BiGG: pencil",
            "KEGG: C00395",
            "iMO1053-PAO1: pencil",
            "iMO1056: pencil",
            "iYO844: pencil"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O4RS",
        "id": "cpd11668",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Penam",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.17;1:8:15.58;1:14:3.08",
        "pkb": "1:11:1.85;1:17:-7.03",
        "smiles": "*C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "q",
        "abstract_compound": null,
        "aliases": [
            "Name: CoQ; Coenzyme Q; Q; Ubiquinone",
            "AlgaGEM: S_Ubiquinone_c",
            "AraGEM: S_Ubiquinone_c",
            "BiGG: q",
            "DF_Athaliana: Q",
            "KEGG: C00399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O4",
        "id": "cpd11669",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Q",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin; Chondroitin-D-glucuronate",
            "KEGG: C00401; G11334"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20NO11R2",
        "id": "cpd11670",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Chondroitin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polypeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Polypeptide",
            "KEGG: C00403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N3O4R3",
        "id": "cpd11671",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Polypeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Phosphate)n",
        "abstract_compound": null,
        "aliases": [
            "Name: (Phosphate)n; (Phosphate)n+1; (Phosphate)n-1; (Polyphosphate)n; (Polyphosphate)n-1; Polyphosphate",
            "KEGG: C00404; C00890",
            "iRR1083: polypi"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO10P3",
        "id": "cpd11672",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "(Phosphate)n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Amino acid",
            "KEGG: C00405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd11673",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "D-Amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.35",
        "pkb": "1:1:10.78",
        "smiles": "*[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polynucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Polynucleotide",
            "KEGG: C00419",
            "iRS1563: M_C00419_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd11674",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "Polynucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycan",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycan; Polyglycose; Polysaccharide",
            "KEGG: C00420",
            "iRS1563: M_G00002_c; M_G00002_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd11675",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Glycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagen type V",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen type V",
            "KEGG: C00421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagen type V",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triglyc_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Triacylglycerides; Triacylglycerol; Triglyceride; triglyceride, yeast-specific",
            "AlgaGEM: S_Triacylglycerol_c",
            "BiGG: triglyc_SC",
            "KEGG: C00422",
            "MetaCyc: Triacylglycerides",
            "iAbaylyiv4: TRIACYLGLYCEROL; TRIACYLGLYCEROL_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5O6R3",
        "id": "cpd11677",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Triglyceride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-5.26;1:12:-4.78;1:14:-5.74",
        "smiles": "*C(=O)OCC(COC(*)=O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dermatan",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin sulfate B; Dermatan sulfate; beta-Heparin",
            "KEGG: C00426; G04990; G13022"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17NO11R5",
        "id": "cpd11678",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1000.0,
        "name": "Dermatan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secondary alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: R-CHOH-R'; Secondary alcohol",
            "KEGG: C01612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2OR2",
        "id": "cpd11679",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "Secondary alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.68",
        "pkb": "1:2:-1.19",
        "smiles": "*C(*)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Double-stranded DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Double-stranded DNA",
            "KEGG: C00434"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H46O26P4R6",
        "id": "cpd11680",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 952.0,
        "name": "Double-stranded DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rbrdxOX",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized rubredoxin",
            "BiGG: rbrdxOX",
            "KEGG: C00435",
            "TS_Athaliana: met1024_c; met1024_x",
            "iJN746: rbrdxOX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11681",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized rubredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphooligoribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphooligoribonucleotide",
            "KEGG: C00444"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O22P4R3",
        "id": "cpd11682",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "5'-Phosphooligoribonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitin; Chito-oligosaccharide; Chitobiose; Chitotriitol; [1,4-(N-Acetyl-beta-D-glucosaminyl)]n; [1,4-(N-Acetyl-beta-D-glucosaminyl)]n+1; beta-1,4-Poly-N-acetyl-D-glucosamine",
            "AlgaGEM: S_Chitin_c",
            "AraGEM: S_Chitin_c",
            "BiGG: chitin; chtn",
            "KEGG: C00461; G00244; G00549; G10336; G10483",
            "Maize_C4GEM: S_Chitin_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13NO5R2",
        "id": "cpd11683",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "Chitin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halide",
        "abstract_compound": null,
        "aliases": [
            "Name: HX; Halide; Halide-Anions; Halo acid; Hydrogen halide",
            "AraCyc: HX",
            "BrachyCyc: HX",
            "ChlamyCyc: HX",
            "KEGG: C00462",
            "MetaCyc: HX; Halide-Anions"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd11684",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Halide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mannan",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannan; Mannoglycan",
            "AlgaGEM: S_Mannan_c",
            "AraGEM: S_Mannan_c",
            "BiGG: mannan",
            "KEGG: C00464",
            "Maize_C4GEM: S_Mannan_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd11685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Mannan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pectate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4-alpha-D-Galacturonide)n; (1,4-alpha-D-Galacturonide)n-1; (1,4-alpha-D-Galacturonosyl)n; (1,4-alpha-D-Galacturonosyl)n+1; (1,4-alpha-D-galacturonide)n; De-esterified pectin; Pectate; Pectic acid; Poly(1,4-alpha-D-galacturonate); Poly(1,4-alpha-D-galacturonate)(m-2); Poly(1,4-alpha-D-galacturonate)(n); Poly(1,4-alpha-D-galacturonate)(n-1); alpha-D-Polygalacturonic acid",
            "AlgaGEM: S_Pectate_c",
            "AraGEM: S_Pectate_c",
            "ChlamyCyc: 14-ALPHA-D-GALACTURONIDEN",
            "KEGG: C00470; G10506",
            "Maize_C4GEM: S_Pectate_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23O19",
        "id": "cpd11686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 543.0,
        "name": "Pectate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plasmin",
        "abstract_compound": null,
        "aliases": [
            "Name: Plasmin",
            "KEGG: C00471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Plasmin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pullulan",
        "abstract_compound": null,
        "aliases": [
            "Name: Pullulan",
            "KEGG: C00480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H60O30R2",
        "id": "cpd11688",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 974.0,
        "name": "Pullulan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ubiquitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ubiquitin",
            "KEGG: C00496",
            "iRS1563: M_C00496_c; M_C00496_m",
            "iRS1597: C00496_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11689",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ubiquitin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fibronectin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fibronectin",
            "KEGG: C00516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11690",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fibronectin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hyaluronate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyaluronate; Hyaluronic acid; [beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n; [beta-N-acetyl-D-glucosaminyl(1->4)beta-D-glucuronate; [beta-N-acetyl-D-glucosaminyl(1->4)beta-D-glucuronosyl(1->3)](n); hyaluronate; hyaluronic acid",
            "KEGG: C00518; G10505",
            "MaizeCyc: HYALURONATE",
            "MetaCyc: HYALURONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -199.58,
        "deltagerr": 0.77,
        "formula": "C14H22NO12",
        "id": "cpd11691",
        "inchikey": "LJKKEBYAXYCTNF-GIXQJHCPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Hyaluronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.16;1:12:11.60;1:13:14.77;1:19:19.86;1:20:13.92;1:22:2.90;1:26:12.36",
        "pkb": "1:11:-3.61;1:13:-2.98;1:20:-3.69;1:26:-3.92;1:28:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plasminogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Plasminogen",
            "KEGG: C00520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11692",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Plasminogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxoaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxoaldehyde; 2-oxoaldehyde",
            "KEGG: C00538",
            "MetaCyc: 2-OXOALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HO2R",
        "id": "cpd11693",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "2-Oxoaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-6.47",
        "smiles": "*C(=O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic acid",
        "abstract_compound": null,
        "aliases": [
            "BiGG: bz"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R",
        "id": "cpd11694",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Aromatic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "RNA (poly(U))",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA (poly(U))",
            "KEGG: C00549"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H32N6O22P2",
        "id": "cpd11695",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "RNA (poly(U))",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucan; beta-Glucan",
            "KEGG: C00551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd11696",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "beta-Glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelatin type I",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelatin type I",
            "KEGG: C00560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11697",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gelatin type I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphoprotein",
            "KEGG: C00562",
            "iRS1563: M_C00562_c",
            "iRS1597: C00562_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11698",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arabinogalactan",
        "abstract_compound": null,
        "aliases": [
            "Name: Arabinogalactan; Arabinogalactoglycan",
            "KEGG: C00569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11699",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Arabinogalactan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Divalent cation",
        "abstract_compound": null,
        "aliases": [
            "Name: Divalent cation",
            "KEGG: C00572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11700",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Divalent cation",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Keratan",
        "abstract_compound": null,
        "aliases": [
            "Name: Keratan; Keratan 6'-sulfate; Keratan sulfate; Kerato 6'-sulfate; Kerato sulfate",
            "KEGG: C00573; G04197"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H43N2O29R2S3",
        "id": "cpd11701",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.0,
        "name": "Keratan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Fucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Fucoside",
            "KEGG: C00574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd11702",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "beta-D-Fucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.27;1:10:14.76;1:12:13.29",
        "pkb": "1:3:-4.85;1:4:-4.05;1:6:-3.92;1:10:-3.68;1:12:-3.61",
        "smiles": "*O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phospho-DNA; DNA 5'-phosphate",
            "KEGG: C02128",
            "iRS1563: M_C02128_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O16P3R3",
        "id": "cpd11703",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.0,
        "name": "DNA 5'-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein tyrosine; [Protein]-L-tyrosine",
            "KEGG: C00585",
            "iRS1597: C00585_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O3R2",
        "id": "cpd11704",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Protein tyrosine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.83;1:14:9.50;1:15:13.51",
        "pkb": "1:10:1.94;1:14:-5.96;1:17:-7.18",
        "smiles": "*NC(=O)[C@H](Cc1ccc(O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagen type III",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen type III",
            "KEGG: C00589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11705",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagen type III",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactoside",
            "KEGG: C00602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd11706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dehydroacyl-CoA; Dehydroacyl-CoA; Short-chain trans-2,3-dehydroacyl-CoA",
            "KEGG: C00605; C20676",
            "iRS1597: C00605_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33N7O17P3RS",
        "id": "cpd11707",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "Dehydroacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin sulfate",
            "KEGG: C00607"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17NO11R5",
        "id": "cpd11708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Chondroitin sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Long-chain aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Long-chain aldehyde; Odd-Straight-Chain-234-Sat-FALD",
            "KEGG: C00609",
            "MetaCyc: Odd-Straight-Chain-234-Sat-FALD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5OR",
        "id": "cpd11709",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.0,
        "name": "Long-chain aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.93",
        "pkb": "1:5:-6.93",
        "smiles": "*CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arginyl-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide L-arginine; Peptidyl-L-arginine; Protein-L-arginine",
            "KEGG: C00613"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N5O2R2",
        "id": "cpd11710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "L-Arginyl-protein",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.56;1:12:16.87",
        "pkb": "1:7:-0.91;1:11:-6.58;1:14:1.85;1:16:11.40",
        "smiles": "*NC(=O)[C@H](CCCNC(N)=[NH2+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-glutamate; Protein glutamate",
            "KEGG: C00614"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N2O4R2",
        "id": "cpd11711",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Protein glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.47;1:9:16.77;1:13:3.78",
        "pkb": "1:8:-6.91;1:11:1.84",
        "smiles": "*NC(=O)[C@H](CCC(=O)[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Histidine-[translation elongation factor 2]; Protein L-histidine; Protein histidine; Protein-histidine; [Protein]-L-histidine",
            "KEGG: C00615; C20663",
            "RiceCyc: Protein-histidine",
            "SorghumCyc: Protein-histidine",
            "iRS1563: M_C00615_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8N4O2R2",
        "id": "cpd11712",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Protein histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.65;1:8:16.76;1:13:12.89",
        "pkb": "1:7:-7.26;1:10:1.92;1:15:6.53",
        "smiles": "*NC(=O)[C@H](Cc1c[nH]cn1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C80 dolichol diphosphate; CPD-224; Dolichol diphosphate; Dolichyl diphosphate; dolichol-16 diphosphate; dolichyl diphosphate",
            "AraCyc: CPD-224",
            "BiGG: doldp",
            "BrachyCyc: CPD-224",
            "KEGG: C00621",
            "MetaCyc: CPD-17851; CPD-224"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -39.63,
        "deltagerr": 7.71,
        "formula": "C80H132O7P2",
        "id": "cpd11713",
        "inchikey": "ABBXHUGHLKTIFP-AMBVJARFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "Dolichyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:3.22;1:18:1.78;1:19:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-mannosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-D-mannosamine",
            "KEGG: C00625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO6R",
        "id": "cpd11714",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "N-Acyl-D-mannosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.85;1:6:14.25;1:8:11.71;1:10:12.97;1:12:14.90",
        "pkb": "1:6:-3.52;1:7:-4.55;1:8:-4.23;1:10:-3.63;1:12:-2.98;1:15:1.77",
        "smiles": "*C(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-Phosphatidyl)-1-D-inositol; 1,2-Diacyl-sn-glycero-3-phosphoinositol; 1-Phosphatidyl-1D-myo-inositol; 1-Phosphatidyl-D-myo-inositol; 1-Phosphatidyl-myo-inositol; 1-phosphatidyl-myo-inositol; Phosphatidyl-1D-myo-inositol; Phosphatidylinositol",
            "AlgaGEM: S_1_45_Phosphatidyl_45_D_45_myo_45_inositol_c",
            "AraGEM: S_1_45_Phosphatidyl_45_D_45_myo_45_inositol_c",
            "BiGG: ptd1ino_SC",
            "KEGG: C00626; C01194",
            "MetaCyc: 1-PHOSPHATIDYL-MYO-INOSITOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O13PR2",
        "id": "cpd11715",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "Phosphatidylinositol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.00;1:7:13.72;1:9:14.56;1:10:12.36;1:11:15.37;1:27:1.83",
        "pkb": "1:5:-3.67;1:7:-3.67;1:9:-3.65;1:10:-3.65;1:11:-3.65;1:18:-5.57;1:22:-4.96",
        "smiles": "*C(=O)OC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin 4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin 4'-sulfate; Chondroitin 4-sulfate; Chondroitin sulfate A; DS-18; DWA-2; delta-Di-4S",
            "KEGG: C00634; G00353; G00872; G02228; G02466; G03114; G06109; G06685"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19NO14R2S",
        "id": "cpd11716",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Chondroitin 4-sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin 6-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin 6'-sulfate; Chondroitin 6-sulfate; Chondroitin sulfate C",
            "KEGG: C00635; G02465; G06891; G07527; G08500"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19NO14R2S",
        "id": "cpd11717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Chondroitin 6-sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hacoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Hydroxyacyl-CoA; (S)-3-Hydroxyacyl-CoA",
            "BiGG: 3hacoa",
            "KEGG: C00640",
            "iMO1053-PAO1: 3hacoa",
            "iMO1056: 3hacoa",
            "iND750: 3hacoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O18P3RS",
        "id": "cpd11718",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "(S)-3-Hydroxyacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiol-blocking reagent",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiol-blocking reagent",
            "KEGG: C00648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11719",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Thiol-blocking reagent",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Ribitol phosphate)n",
        "abstract_compound": null,
        "aliases": [
            "Name: (Ribitol phosphate)n; (Ribitol phosphate)n+1; (ribitol phosphate)n; (ribitol phosphate)n+1; Poly(ribitol phosphate); Poly-1,5-ribitol phosphate; poly(ribitol phosphate)",
            "KEGG: C00653",
            "MetaCyc: POLYRIBITOL-PHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10O7PR2",
        "id": "cpd11720",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "(Ribitol phosphate)n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amylaceous polysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Amylaceous polysaccharide",
            "KEGG: C00657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11721",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Amylaceous polysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "t2ecoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-2-Enoyl-CoA; trans-2,3-Dehydroacyl-CoA; trans-2,3-Didehydroacyl-CoA; trans-2-Enoyl-CoA; trans-Didehydroacyl-CoA",
            "KEGG: C00658",
            "iMO1053-PAO1: t2ecoa",
            "iMO1056: t2ecoa",
            "iRS1563: M_C00658_c",
            "iRS1597: C00658_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33N7O17P3RS",
        "id": "cpd11722",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "trans-2-Enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adfdRD",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced adrenal ferredoxin; Reduced adrenodoxin",
            "BiGG: adfdRD",
            "KEGG: C00662",
            "iGT196: adfdRD",
            "iMEO21: adfdRD",
            "iNJ661: adfdRD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11723",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced adrenodoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adfdOX",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized adrenal ferredoxin; Oxidized adrenodoxin",
            "BiGG: adfdOX",
            "KEGG: C00667",
            "iGT196: adfdOX",
            "iMEO21: adfdOX",
            "iNJ661: adfdOX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11724",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized adrenodoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lipid-linked oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipid-linked oligosaccharide",
            "KEGG: C00678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11725",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lipid-linked oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxoACP_delete",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxoacyl-[acyl-carrier protein]; 3-oxoacyl-meromycolyl-ACP; B-KETOACYL-ACP; CH3(CH2)xCOCH2CO-S-ACP; Medium-Chain-3-oxo-ACPs; VL-Monounsaturated-3-Oxo-Acyl-ACPs; a 3-ketoacyl-[acp]; a 3-oxoacyl-[acp]; a 3-oxoacyl-[acyl-carrier protein]; a 3-oxomeromycolyl-[acp]; a 3-oxomeromycolyl-[acyl-carrier protein]; a beta-keto-acyl-[acyl-carrier-protein]; a beta-keto-acyl-acp; a beta-ketoacyl-[acp]; a medium-chain 3-ketoacyl-[acp]; a medium-chain 3-oxoacyl-[acp]; a medium-chain 3-oxoacyl-[acyl-carrier protein]; a medium-chain beta-keto-acyl-[acyl-carrier-protein]; a medium-chain beta-ketoacyl-[acp]; a very long chain monounsaturated fatty acyl-[acyl-carrier-protein]; a very-long-chain mono-unsaturated 3-oxo-fatty acyl-[acp]; acetoacyl-ACP",
            "AraCyc: B-KETOACYL-ACP",
            "BrachyCyc: B-KETOACYL-ACP",
            "ChlamyCyc: B-KETOACYL-ACP",
            "KEGG: C00685",
            "MetaCyc: 3-oxoacyl-meromycolyl-ACP; B-KETOACYL-ACP; Medium-Chain-3-oxo-ACPs; VL-Monounsaturated-3-Oxo-Acyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O2R2S",
        "id": "cpd11726",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "3-Oxoacyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-mannosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-D-mannosamine 6-phosphate",
            "KEGG: C00686"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11NO9PR",
        "id": "cpd11727",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "N-Acyl-D-mannosamine 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.44;1:7:11.71;1:9:12.98;1:13:1.12;1:14:6.25;1:16:16.88",
        "pkb": "1:5:-3.52;1:6:-4.55;1:7:-4.23;1:9:-3.64;1:19:1.88",
        "smiles": "*C(=O)N[C@@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2,3-Dehydroacyl-[acyl-carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: CH3(CH2)xCH=CHCO-S-ACP; TRANS-D2-ENOYL-ACP; a trans-2,3-dehydroacyl-[acp]; a trans-2,3-dehydroacyl-[acyl-carrier protein]; a trans-2-enoyl-[acyl-carrier protein]; a trans-delta2-enoyl-acyl-[acp]; alpha,beta-trans-enoyl-ACP; an alpha,beta-a trans-enoyl-[acp]; trans-2,3-Dehydroacyl-[acyl-carrier protein]; trans-2,3-dehydroacyl-ACP; trans-2,3-dehydroacyl-[acyl-carrier protein]; trans-2-Enoyl-[acyl-carrier protein]",
            "AraCyc: TRANS-D2-ENOYL-ACP",
            "BrachyCyc: TRANS-D2-ENOYL-ACP",
            "ChlamyCyc: TRANS-D2-ENOYL-ACP",
            "KEGG: C00693",
            "MetaCyc: TRANS-D2-ENOYL-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2OR2S",
        "id": "cpd11728",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "trans-2,3-Dehydroacyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R; beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R; beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R; beta-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl-R",
            "BrachyCyc: BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-",
            "ChlamyCyc: BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-",
            "KEGG: C00694",
            "RiceCyc: BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-",
            "SorghumCyc: BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd11729",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.00;1:11:14.69;1:12:11.66;1:18:12.30;1:21:14.25;1:22:13.52;1:23:15.17",
        "pkb": "1:8:-3.52;1:11:-2.98;1:18:-3.95;1:21:-3.68;1:22:-3.65;1:23:-2.98;1:27:-1.57",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Base",
        "abstract_compound": null,
        "aliases": [
            "Name: Base; Base1; Base2; Nucleobase",
            "KEGG: C00701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11730",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Base",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2NR",
        "id": "cpd11731",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Amine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Xylan",
        "abstract_compound": null,
        "aliases": [
            "Name: Xlyopentaose; Xylan; Xylosaccharide",
            "KEGG: C00707; G00279; G00963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15O8R5",
        "id": "cpd11732",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Xylan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: KETONE; Ketone; R-CO-R'",
            "AlgaGEM: S_Ketone_c",
            "AraGEM: S_Ketone_c",
            "KEGG: C01450",
            "RiceCyc: KETONE",
            "SorghumCyc: KETONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "COR2",
        "id": "cpd11733",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30.0,
        "name": "Ketone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-6.87",
        "smiles": "*C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alditol",
        "abstract_compound": null,
        "aliases": [
            "Name: Alditol; Glycitol; Sugar alcohol; alditol; glycitol; sugar alcohol",
            "ChlamyCyc: ALDITOL",
            "KEGG: C00717",
            "MetaCyc: Sugar-alcohols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5O2R",
        "id": "cpd11734",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "Alditol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.58;1:5:16.77",
        "pkb": "1:2:-2.97;1:5:-2.37",
        "smiles": "*C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14glun",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4-alpha-D-Glucosyl)n; (1,4-alpha-D-Glucosyl)n+1; (1,4-alpha-D-Glucosyl)n-1; (1,4-alpha-D-glucosyl)(n); (1,4-alpha-D-glucosyl)(n+1); 1,4-alpha-D-Glucan; 1,4-alpha-D-glucan; 1,4-alpha-Glucan; 4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose; Amylose; Amylose chain; Maltodextrin",
            "AlgaGEM: S_Amylose_c; S_Amylose_p",
            "AraGEM: S_Amylose_c; S_Amylose_p",
            "BiGG: 14glucan; 14glun",
            "DF_Athaliana: 1-4-alpha-D-Glucan",
            "KEGG: C00718; G10495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd11735",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Amylose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RBr",
        "abstract_compound": null,
        "aliases": [
            "Name: RBr",
            "KEGG: C00720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "BrR",
        "id": "cpd11736",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 81.0,
        "name": "RBr",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkene oxide; Epoxide; Olefin oxide; Oxirane; epoxide",
            "AraCyc: AN-EPOXIDE",
            "KEGG: C00722",
            "RiceCyc: AN-EPOXIDE",
            "SorghumCyc: AN-EPOXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2OR2",
        "id": "cpd11737",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.0,
        "name": "Epoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-4.04",
        "smiles": "*C1OC1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Insulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Insulin",
            "KEGG: C00723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11738",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Insulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly(A)",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly(A); Polyadenylic acid; RNA (poly(A))",
            "KEGG: C00895"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H35N15O16P2",
        "id": "cpd11739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 923.0,
        "name": "Poly(A)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "28S rRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 28S rRNA",
            "KEGG: C00731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11740",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "28S rRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chitos",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitosan; beta-1,4-Poly-D-glucosamine",
            "BiGG: chitos",
            "KEGG: C00734; G01059; G10536",
            "iIN800: chitos",
            "iMM904: chitos",
            "iND750: chitos"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H38N3O13",
        "id": "cpd11741",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Chitosan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Aldose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Aldose; D-Aldose1; D-Aldose2",
            "KEGG: C00737"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.28,
        "deltagerr": 1.54,
        "formula": "C6H12O6",
        "id": "cpd11742",
        "inchikey": "WQZGKKKJIJFFOK-KNZZERQRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Aldose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1OC(O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thrombin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation factor II; Thrombin",
            "KEGG: C00752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Thrombin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vanadate",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11744",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Vanadate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Caldesmon",
        "abstract_compound": null,
        "aliases": [
            "Name: Caldesmon",
            "KEGG: C00759",
            "iRS1563: M_C00759_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11745",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Caldesmon",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cellulose",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4-beta-D-Glucosyl)n; (1,4-beta-D-Glucosyl)n+1; (1,4-beta-D-Glucosyl)n-1; 1,4-beta-D-Glucan; 1,4-beta-D-glucan; 1,4-beta-Glucan; Cellulose; Microcrystalline cellulose; beta-D-glucan; beta-glucan; glucan",
            "AraGEM: S_Cellulose_c",
            "DF_Athaliana: 1-4-beta-D-Glucan",
            "KEGG: C00760; G10481",
            "Maize_C4GEM: S_Cellulose_c",
            "PlantCyc: CPD-10122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd11746",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Cellulose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kininogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Kininogen",
            "KEGG: C00769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11747",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Kininogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laminarin",
        "abstract_compound": null,
        "aliases": [
            "Name: Laminaran; Laminarin",
            "KEGG: C00771"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd11748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Laminarin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Porphyran",
        "abstract_compound": null,
        "aliases": [
            "Name: Porphyran",
            "KEGG: C00775"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11749",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Porphyran",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodopsin; Visual purple",
            "BiGG: rhodopsin",
            "JP_Creinhardtii_MSB: M_rhodopsin_s",
            "KEGG: C00778; G00412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28R",
        "id": "cpd11750",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Rhodopsin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*=C/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnatyr",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Tyr)",
            "AlgaGEM: S_tRNA_40_Tyr_41__c",
            "AraGEM: S_tRNA_40_Tyr_41__c",
            "BiGG: trnatyr",
            "JP_Creinhardtii_MSB: M_trnatyr_c",
            "KEGG: C00787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11751",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Tyr)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xyloglucan",
        "abstract_compound": null,
        "aliases": [
            "Name: Xyloglucan; xyloglucan",
            "KEGG: C00807; G11622",
            "PlantCyc: CPD-10123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11752",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Xyloglucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl thiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl thiol",
            "KEGG: C00812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd11753",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "Alkyl thiol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagenase",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagenase",
            "KEGG: C00816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11754",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagenase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA adenine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA adenine",
            "KEGG: C00821"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N5O16P3R2",
        "id": "cpd11755",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 688.0,
        "name": "DNA adenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procollagen",
        "abstract_compound": null,
        "aliases": [
            "Name: Procollagen",
            "KEGG: C00833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11757",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Procollagen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prothrombin",
        "abstract_compound": null,
        "aliases": [
            "Name: Prothrombin",
            "KEGG: C00834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11758",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Prothrombin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropomyosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tropomyosin; Tropomyosin serine; Unphosphorylated tropomyosin",
            "KEGG: C00839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11759",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Tropomyosin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "VP",
        "abstract_compound": null,
        "aliases": [
            "Name: ADH; Antidiuretic hormone; VP; Vasopressin",
            "KEGG: C00840"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H67N12O12S2",
        "id": "cpd11760",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1055.0,
        "name": "VP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chitodextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitodextrin",
            "KEGG: C00851"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H28N2O11",
        "id": "cpd11762",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Chitodextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA cytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytosine (in DNA); DNA cytosine; DNA-Cytosine",
            "AlgaGEM: S_DNA_32_cytosine_c",
            "BiGG: dnac",
            "BrachyCyc: DNA-Cytosine",
            "KEGG: C00856",
            "MaizeCyc: DNA-Cytosine"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26N3O17P3R2",
        "id": "cpd11763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "DNA cytosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monoterpenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Monoterpenol",
            "KEGG: C00863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd11764",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "Monoterpenol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.79",
        "pkb": "1:2:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospholipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospholipid",
            "AlgaGEM: S_Phospholipid_c",
            "KEGG: C00865"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5O8PR3",
        "id": "cpd11765",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Phospholipid",
        "notes": [
            "GC"
        ],
        "pka": "1:15:2.72",
        "pkb": "1:7:-5.57;1:10:-4.96",
        "smiles": "*OP(=O)([O-])OCC(COC(*)=O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: Proteoglycan",
            "KEGG: C00866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11766",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Proteoglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA uridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Uracil in tRNA; tRNA uridine",
            "BrachyCyc: CPD-8538",
            "ChlamyCyc: CPD-8538",
            "KEGG: C00868",
            "RiceCyc: CPD-8538",
            "SorghumCyc: CPD-8538"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2O21P3R2",
        "id": "cpd11767",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 713.0,
        "name": "tRNA uridine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylated DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylated DNA",
            "KEGG: C00871"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O13P2R3",
        "id": "cpd11768",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "Alkylated DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephalosporin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephalosporin",
            "KEGG: C00875"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7N2O3R2S",
        "id": "cpd11769",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Cephalosporin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.99;1:13:3.01",
        "pkb": "1:10:6.44",
        "smiles": "*CC1=C(C(=O)[O-])N2C(=O)[C@@H](N*)[C@H]2SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alatrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Alanyl-tRNA; L-Alanyl-tRNA(Ala)",
            "AlgaGEM: S_L_45_Alanyl_45_tRNA_c",
            "AraGEM: S_L_45_Alanyl_45_tRNA_c",
            "BiGG: alatrna",
            "JP_Creinhardtii_MSB: M_alatrna_m",
            "KEGG: C00886"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29NO17P2R3",
        "id": "cpd11770",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "L-Alanyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Murein",
        "abstract_compound": null,
        "aliases": [
            "Name: Mucopeptide; Murein; Peptideglycan; Peptidoglycan",
            "KEGG: C00889"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H47N6O18R4",
        "id": "cpd11771",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 808.0,
        "name": "Murein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyphosphate",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO3P",
        "id": "cpd11772",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "Polyphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Primary amine",
        "abstract_compound": null,
        "aliases": [
            "Name: Primary monoamine",
            "KEGG: C00893"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd11773",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Primary amine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA (poly(A))",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H35N15O16P2",
        "id": "cpd11774",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 923.0,
        "name": "RNA (poly(A))",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Gelatin type V",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelatin type V",
            "KEGG: C00907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11775",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gelatin type V",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procollagenase",
        "abstract_compound": null,
        "aliases": [
            "Name: Procollagenase",
            "KEGG: C00910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11776",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Procollagenase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucan; alpha-Glucan; alpha-glucan",
            "BrachyCyc: CPD-8531",
            "ChlamyCyc: CPD-8531",
            "KEGG: C00912",
            "PlantCyc: CPD-8531",
            "PoplarCyc: CPD-8531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd11777",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "alpha-D-Glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chelating agent",
        "abstract_compound": null,
        "aliases": [
            "Name: Chelating agent; Metal chelator",
            "KEGG: C00917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11778",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Chelating agent",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparan sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparan sulfate; Heparin; Heparin monosulfate; Heparin sulfate; Heparitin sulfate",
            "KEGG: C00925; G00338; G00609; G00788; G00797; G00932; G01158; G01237; G01239; G01242; G01545; G03495; G05144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO10R6",
        "id": "cpd11779",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.0,
        "name": "Heparan sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligonucleotide",
            "KEGG: C00929"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O13P2R3",
        "id": "cpd11780",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "Oligonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligosaccharide",
            "KEGG: C00930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O11R2",
        "id": "cpd11781",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugar phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sugar phosphate",
            "KEGG: C00934"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O14P",
        "id": "cpd11782",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Sugar phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-beta-D-Xylan",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-beta-D-Xylan",
            "KEGG: C00938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O5R2",
        "id": "cpd11783",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "1,3-beta-D-Xylan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic alcohol",
        "abstract_compound": null,
        "aliases": [
            "BiGG: bzalc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11784",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Aromatic alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Collagen type IX",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen type IX",
            "KEGG: C00948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11785",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagen type IX",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c-552",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c-552",
            "KEGG: C00949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11786",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome c-552",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fibrinopeptide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Fibrinopeptide A",
            "KEGG: C00952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fibrinopeptide A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Immunoglobulin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Immunoglobulin A",
            "KEGG: C00953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Immunoglobulin A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plasmenylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkenyl-2-acylglycerophosphocholine; 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphocholine; Choline plasmalogen; Plasmenylcholine",
            "KEGG: C00958",
            "iRS1563: M_C00958_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20NO7PR2",
        "id": "cpd11789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Plasmenylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:6:-4.60;1:10:-5.38",
        "smiles": "*/C=C\\OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA 5'-phosphate",
            "KEGG: C00960"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O19P3R3",
        "id": "cpd11790",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "RNA 5'-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13BDglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,3-beta-D-Glucosyl)n; (1,3-beta-D-Glucosyl)n+1; (1,3-beta-D-Glucosyl)n-1; 1,3-beta-D-Glucan; 1,3-beta-Glucan",
            "AlgaGEM: S_1_44_3_45_beta_45_D_45_Glucan_c",
            "AraGEM: S_1_44_3_45_beta_45_D_45_Glucan_c",
            "BiGG: 13BDglcn",
            "KEGG: C00965; G10477",
            "Maize_C4GEM: S_1_44_3_45_beta_45_D_45_Glucan_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd11791",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "1,3-beta-Glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclomaltodextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclomaltodextrin",
            "KEGG: C00973; G10546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H40O20",
        "id": "cpd11792",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "Cyclomaltodextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PVA",
        "abstract_compound": null,
        "aliases": [
            "Name: PVA; Polyvinyl alcohol",
            "KEGG: C00980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4OR2",
        "id": "cpd11793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "PVA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-Aldose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Monosaccharide 1-phosphate; alpha-D-Aldose 1-phosphate; alpha-D-aldose 1-phosphate; beta-L-Aldose 1-phosphate",
            "BrachyCyc: CPD-8587",
            "KEGG: C00991",
            "iRS1563: M_C00991_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O9P",
        "id": "cpd11794",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "beta-L-Aldose 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome b5",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome b5",
            "AlgaGEM: S_Ferricytochrome_32_b5_c",
            "AraGEM: S_Ferricytochrome_32_b5_c",
            "BiGG: ficytb5",
            "JP_Creinhardtii_MSB: M_ficytb5_c",
            "KEGG: C00996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11795",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferricytochrome b5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome c2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome c2",
            "KEGG: C00997",
            "iRS1563: M_C00997_c; M_C00997_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11796",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferricytochrome c2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome b5",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome b5",
            "AlgaGEM: S_Ferrocytochrome_32_b5_c",
            "AraGEM: S_Ferrocytochrome_32_b5_c",
            "BiGG: focytb5",
            "JP_Creinhardtii_MSB: M_focytb5_c",
            "KEGG: C00999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11797",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferrocytochrome b5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome c2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome c2",
            "KEGG: C01000",
            "iRS1563: M_C01000_c; M_C01000_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11798",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferrocytochrome c2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myosin light chain",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyl-CoA-carboxylases; All-apo-ACPs; Apo-EntB; Apo-EntF; Glycoprotein-L-Serine; LYS2-peptidyl-carrier-protein; Myosin light chain; Phosphoacetylglucosamine-Mutase; Phosphoglucomutase; Phosphoglucosamine-Mutase; Pyruvate-dehydrogenase-L-serine; Wnt-Protein-L-serine; a [myosin light-chain] L-serine; all apo-acyl carrier proteins; apo-Peptidyl-carrier-proteins; myosin light-chain",
            "AraCyc: CPD-8564",
            "ChlamyCyc: CPD-8564",
            "CornCyc: CPD-8564",
            "KEGG: C01003",
            "MetaCyc: Acetyl-CoA-carboxylases; All-apo-ACPs; Apo-EntB; Apo-EntF; CPD-8564; Glycoprotein-L-Serine; LYS2-peptidyl-carrier-protein; Phosphoacetylglucosamine-Mutase; Phosphoglucomutase; Phosphoglucosamine-Mutase; Pyruvate-dehydrogenase-L-serine; Wnt-Protein-L-serine; apo-Peptidyl-carrier-proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3",
        "id": "cpd11799",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Myosin light chain",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caldesmon phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Caldesmon phosphate",
            "KEGG: C01022",
            "iRS1563: M_C01022_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11800",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Caldesmon phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lipid hydroperoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipid hydroperoxide",
            "KEGG: C01025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO2R",
        "id": "cpd11801",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "Lipid hydroperoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.19",
        "pkb": "1:1:-4.94;1:3:-4.03",
        "smiles": "*OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Arabinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Arabinoside",
            "KEGG: C01032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd11802",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-L-Arabinoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.29;1:10:14.83;1:11:13.42",
        "pkb": "1:3:-4.04;1:4:-4.76;1:6:-3.92;1:10:-3.67;1:11:-3.53",
        "smiles": "*O[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor X",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor X",
            "KEGG: C01038"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11803",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor X",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyprenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyprenyl phosphate; polyprenyl phosphate",
            "KEGG: C01048",
            "MetaCyc: POLYPRENYL-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O4PR",
        "id": "cpd11804",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Polyprenyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.79;1:14:6.81",
        "pkb": "",
        "smiles": "*C/C(C)=C\\CC/C(C)=C\\CC/C(C)=C/COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta-Hydroxysteroid",
            "KEGG: C01058",
            "iRS1597: C01058_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32O2",
        "id": "cpd11805",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "11beta-Hydroxysteroid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor Xa",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor Xa",
            "KEGG: C01065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11806",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor Xa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GalNAc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2-deoxygalactose; GalNAc; N-Acetylchondrosamine; N-Acetylgalactosamine",
            "KEGG: C01074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11809",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "GalNAc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Terminal amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Terminal amino acid; N-terminal-Amino-Acids; Peptide-Holder-Alternative",
            "KEGG: C01076",
            "MetaCyc: N-terminal-Amino-Acids; Peptide-Holder-Alternative"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NOR2",
        "id": "cpd11810",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "N-Terminal amino acid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:10.20;1:5:-7.59",
        "smiles": "*C(=O)[C@H](*)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procollagen L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: PROCOLLAGEN-L-PROLINE; Procollagen L-proline; [procollagen]-L-proline",
            "AraCyc: PROCOLLAGEN-L-PROLINE",
            "BrachyCyc: PROCOLLAGEN-L-PROLINE",
            "ChlamyCyc: PROCOLLAGEN-L-PROLINE",
            "KEGG: C01078",
            "MetaCyc: PROCOLLAGEN-L-PROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NOR2",
        "id": "cpd11811",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Procollagen L-proline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.68",
        "pkb": "1:4:1.21;1:8:-6.68",
        "smiles": "*C(=O)[C@@H]1CCCN1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-Hydroxyacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxyacyl-CoA; (R)-3-Hydroxyacyl-CoA",
            "KEGG: C01086"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O18P3RS",
        "id": "cpd11812",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "(R)-3-Hydroxyacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2,3-Dehydroacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2,3-Dehydroacyl-CoA",
            "KEGG: C01122"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33N7O17P3RS",
        "id": "cpd11813",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "cis-2,3-Dehydroacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*/C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component C3b",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component C3b",
            "KEGG: C01128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11814",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component C3b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component C4b",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component C4b",
            "KEGG: C01129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11815",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component C4b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Acetyl-CoA carboxylase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Acetyl-CoA carboxylase]; [acetyl-CoA carboxylase]",
            "KEGG: C01139",
            "MetaCyc: CPD-8562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11816",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "[Acetyl-CoA carboxylase]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Adrenergic receptor",
        "abstract_compound": null,
        "aliases": [
            "Name: [beta-Adrenergic receptor]; beta-Adrenergic receptor",
            "KEGG: C01141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11817",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "beta-Adrenergic receptor",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphate monoester",
        "abstract_compound": null,
        "aliases": [
            "Name: Orthophosphoric monoester; Phosphate monoester; pyruvate-water-dikinase-P",
            "KEGG: C01153",
            "MetaCyc: pyruvate-water-dikinase-P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO4PR",
        "id": "cpd11818",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 97.0,
        "name": "Phosphate monoester",
        "notes": [
            "GC"
        ],
        "pka": "1:3:7.37;1:4:2.45",
        "pkb": "",
        "smiles": "*OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized polyvinyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized polyvinyl alcohol",
            "KEGG: C01166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11819",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized polyvinyl alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein tyrosine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein tyrosine phosphate; [Protein]-L-tyrosine phosphate",
            "KEGG: C01167",
            "iRS1597: C01167_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9N2O6PR2",
        "id": "cpd11820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Protein tyrosine phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.64;1:12:13.31;1:18:1.56;1:19:6.75",
        "pkb": "1:13:-7.18;1:15:2.17",
        "smiles": "*NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichyl D-xylosyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichyl D-xylosyl phosphate; dolichyl D-xylosyl phosphate",
            "KEGG: C01191"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H52O8P",
        "id": "cpd11821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "Dolichyl D-xylosyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptd1ino160",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidyl 1D myo inositol; phosphatidyl-1D-myo-inositol, yeast-specific",
            "BiGG: ptd1ino_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O13PR2",
        "id": "cpd11822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "1-Phosphatidyl-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3'-Hydroxyoligoribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Hydroxyoligoribonucleotide",
            "KEGG: C01196"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd11823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "3'-Hydroxyoligoribonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Hydroxyoligoribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Hydroxyoligoribonucleotide",
            "KEGG: C01199"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd11824",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "5'-Hydroxyoligoribonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecenoyl-ACP; Octadecenoyl-ACP (n-C18:1ACP); Octadecenoyl-[acp]; Octadecenoyl-[acyl-carrier protein]; Oleoyl-[acyl-carrier protein]; cis-octadec-11-enoyl-[acyl-carrier protein] (n-C18:1); cis-octadec-11-enoyl-acyl-carrierprotein--n-C18-1",
            "AlgaGEM: S_Oleoyl_45__91_acyl_45_carrier_32_protein_93__c",
            "BiGG: octeACP",
            "KEGG: C01203",
            "iAO358: cll_431",
            "iRS1563: M_C01203_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O8PRS",
        "id": "cpd11825",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "Octadecenoyl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-5.73",
        "smiles": "*SC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-galactosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-galactosaminide",
            "KEGG: C01224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd11826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-beta-D-galactosaminide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospholipid olefinic fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospholipid olefinic fatty acid",
            "KEGG: C01229"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H21O8PR3",
        "id": "cpd11827",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Phospholipid olefinic fatty acid",
        "notes": [
            "GC"
        ],
        "pka": "1:12:2.72",
        "pkb": "1:10:-7.06;1:26:-5.25",
        "smiles": "*/C=C\\CCCCCCCC(=O)OC(COC(*)=O)COP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enoyl-[acyl-carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: Enoyl-[acyl-carrier protein]",
            "KEGG: C01237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O2R2",
        "id": "cpd11828",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "Enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptdmeeta_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidyl-N-methylethanolamine; Phosphatidyl-N-methylethanolamine, yeast-specific",
            "BiGG: ptdmeeta_SC",
            "KEGG: C01241",
            "TS_Athaliana: met495_r",
            "iIN800: ptdmeeta_SC",
            "iMM904: ptdmeeta_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO8PR2",
        "id": "cpd11829",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Phosphatidyl-N-methylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.86",
        "pkb": "1:8:10.05;1:19:-5.57;1:20:-4.96",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpro",
        "abstract_compound": null,
        "aliases": [
            "Name: H-Protein-S-aminomethyldihydrolipoyllysine; S-Aminomethyldihydrolipoylprotein; [Protein]-S8-aminomethyldihydrolipoyllysine",
            "AlgaGEM: S_S_45_Aminomethyldihydrolipoylprotein_c",
            "AraGEM: S_S_45_Aminomethyldihydrolipoylprotein_c; S_S_45_Aminomethyldihydrolipoylprotein_m",
            "BiGG: alpro",
            "JP_Creinhardtii_MSB: M_alpro_m",
            "KEGG: C01242"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H20N2ORS2",
        "id": "cpd11830",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "S-Aminomethyldihydrolipoylprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.07;1:12:12.72",
        "pkb": "1:11:-3.16;1:15:8.32",
        "smiles": "*NC(=O)CCCCC(S)CCSC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichyl beta-D-glucosyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichyl beta-D-glucosyl phosphate",
            "AlgaGEM: S_Dolichyl_32_D_45_glucosyl_32_phosphate_c; S_Dolichyl_32_beta_45_D_45_glucosyl_32_phosphate_c",
            "AraGEM: S_Dolichyl_32_D_45_glucosyl_32_phosphate_c; S_Dolichyl_32_beta_45_D_45_glucosyl_32_phosphate_c",
            "BiGG: dolpglc",
            "JP_Creinhardtii_MSB: M_dolpglc_c",
            "KEGG: C01246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H54O9P",
        "id": "cpd11831",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.0,
        "name": "Dolichyl beta-D-glucosyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Acetyl-CoA carboxylase] phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Acetyl-CoA carboxylase] phosphate; [acetyl-CoA carboxylase] phosphate",
            "KEGG: C01247",
            "MetaCyc: CPD-8561"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd11832",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "[Acetyl-CoA carboxylase] phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP-D-ribosyl-[dinitrogen reductase]",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-D-ribosyl-[dinitrogen reductase]",
            "KEGG: C01253"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H33N10O15P2R2",
        "id": "cpd11833",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "ADP-D-ribosyl-[dinitrogen reductase]",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.60;1:22:2.28;1:26:1.85",
        "pkb": "1:6:-7.46;1:9:-0.97;1:14:-3.85;1:15:4.93;1:38:-1.80;1:39:10.50",
        "smiles": "*NC(=O)[C@H](CCCNC(=[NH2+])N[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Pyruvate dehydrogenase (acetyl-transferring)]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Pyruvate dehydrogenase (acetyl-transferring)]",
            "KEGG: C01256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd11834",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "[Pyruvate dehydrogenase (acetyl-transferring)]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acetyl-1-alkyl-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetyl-1-alkyl-sn-glycero-3-phosphate",
            "KEGG: C01264"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd11835",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "2-Acetyl-1-alkyl-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.33;1:4:6.35",
        "pkb": "1:9:-4.24;1:14:-7.02",
        "smiles": "*OC[C@H](COP(=O)([O-])[O-])OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3R3haACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxyacyl-[acyl-carrier protein]; (3R)-3-hydroxyacyl-[acyl-carrier protein]; (R)-3-Hydroxyacyl-[acyl-carrier protein]; 3R-hydroxy-meromycolyl-ACP; CH3(CH2)xCHOHCH2CO-S-ACP; OH-ACYL-ACP; a (3R)-3-hydroxyacyl-[acp]; a (3R)-3-hydroxyacyl-[acyl-carrier protein]; a (3R)-hydroxymeromycolyl-[acp]; a (3R)-hydroxymeromycolyl-[acyl-carrier protein]; a D-3-hydroxy-acyl-[acp]; a beta-OH-acyl-[acp]; a beta-hydroxy-acyl-[acp]; a beta-hydroxyacyl-[acp]; a beta-hydroxyacyl-acp; beta-OH-acyl-ACP; beta-hydroxy-acyl-ACP",
            "AraCyc: OH-ACYL-ACP",
            "BiGG: 3haACP",
            "BrachyCyc: OH-ACYL-ACP",
            "KEGG: C01271",
            "MetaCyc: 3R-hydroxy-meromycolyl-ACP; OH-ACYL-ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27N2O9PRS",
        "id": "cpd11836",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "(R)-3-Hydroxyacyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pi4p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate); 1-Phosphatidyl-1D-myo-inositol 4-phosphate; Phosphatidylinositol 4-phosphate",
            "AlgaGEM: S_1_45_Phosphatidyl_45_1D_45_myo_45_inositol_32_4_45_phosphate_c",
            "AraGEM: S_1_45_Phosphatidyl_45_1D_45_myo_45_inositol_32_4_45_phosphate_c",
            "KEGG: C01277",
            "Maize_C4GEM: S_1_45_Phosphatidyl_45_1D_45_myo_45_inositol_32_4_45_phosphate_c",
            "TS_Athaliana: met457_c; met457_g; met457_m; met457_p"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15O16P2R2",
        "id": "cpd11837",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Phosphatidylinositol 4-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.46;1:8:13.08;1:11:13.98;1:12:14.60;1:14:6.19;1:20:1.08;1:21:1.92",
        "pkb": "1:6:-3.67;1:8:-3.67;1:11:-3.67;1:12:-3.67;1:30:-5.26",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[L-Glutamate:ammonia ligase (ADP-forming)]",
        "abstract_compound": null,
        "aliases": [
            "Name: [L-Glutamate:ammonia ligase (ADP-forming)]",
            "KEGG: C01281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O3R2",
        "id": "cpd11838",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "[L-Glutamate:ammonia ligase (ADP-forming)]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.50;1:11:16.83;1:12:13.51",
        "pkb": "1:1:-5.96;1:13:-7.18;1:16:1.94",
        "smiles": "*NC(=O)[C@H](Cc1ccc(O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminylphosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol; N-Acetyl-D-glucosaminylphosphatidylinositol",
            "KEGG: C01288"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29NO18PR2",
        "id": "cpd11839",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "N-Acetyl-D-glucosaminylphosphatidylinositol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.34;1:17:12.48;1:18:15.23;1:21:14.50;1:27:1.83;1:32:11.96;1:35:13.97;1:38:12.91",
        "pkb": "1:13:-3.67;1:17:-3.65;1:18:-3.65;1:21:-3.65;1:35:-3.52;1:38:-3.63",
        "smiles": "*C(=O)OCC(COP(=O)([O-])O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Pyruvate dehydrogenase (acetyl-transferring)] phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Pyruvate dehydrogenase (acetyl-transferring)] phosphate",
            "KEGG: C01293"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd11840",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "[Pyruvate dehydrogenase (acetyl-transferring)] phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenylyl-[L-glutamate:ammonia ligase (ADP-forming)]",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenylyl-[L-glutamate:ammonia ligase (ADP-forming)]; [L-Glutamate:ammonia ligase (ADP-forming)] inactive form",
            "KEGG: C01299"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H21N7O9PR2",
        "id": "cpd11841",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "Adenylyl-[L-glutamate:ammonia ligase (ADP-forming)]",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.22;1:21:0.39;1:28:14.05;1:29:12.39",
        "pkb": "1:16:2.93;1:28:-3.67;1:29:-3.85;1:32:-7.46;1:34:3.94;1:37:-1.05",
        "smiles": "*NC(=O)[C@H](Cc1ccc(OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: Core 3; N-Acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl-R; N-Acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R; N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-beta-D-galactosaminyl-R",
            "BiGG: core3",
            "KEGG: C01306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H27N2O11R",
        "id": "cpd11842",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.75;1:16:14.60;1:18:14.11;1:20:13.29;1:21:15.10;1:23:12.03;1:24:11.52",
        "pkb": "1:8:-3.64;1:16:-2.98;1:18:-3.52;1:20:-3.63;1:21:-2.98;1:30:-1.57",
        "smiles": "*O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [3-Methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring)] phosphate; [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] phosphate",
            "KEGG: C01308"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd11843",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "[3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HX",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11844",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "HX",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "RI",
        "abstract_compound": null,
        "aliases": [
            "Name: RI",
            "KEGG: C01321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "IR",
        "id": "cpd11845",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "RI",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RX",
        "abstract_compound": null,
        "aliases": [
            "Name: Organic halide; RX",
            "AraCyc: RX",
            "BrachyCyc: RX",
            "ChlamyCyc: RX",
            "KEGG: C01322",
            "MetaCyc: RX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R2",
        "id": "cpd11846",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "RX",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RCl",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C01334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "ClR",
        "id": "cpd11847",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "RCl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*Cl",
        "source": "Primary Database"
    },
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        "abbreviation": "ROH",
        "abstract_compound": null,
        "aliases": [
            "Name: ROH",
            "AlgaGEM: S_ROH_c",
            "AraGEM: S_ROH_c",
            "KEGG: C01335",
            "Maize_C4GEM: S_ROH_c",
            "iRS1563: M_C01335_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd11848",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "ROH",
        "notes": [
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        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
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        "abbreviation": "RSH",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl thiol; RSH",
            "KEGG: C01336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd11849",
        "inchikey": "",
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        "name": "RSH",
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        "pka": "1:1:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11850",
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        "is_cofactor": 0,
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        "mass": 0.0,
        "name": "Donor",
        "notes": null,
        "pka": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Levan",
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        "aliases": [
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            "KEGG: C01355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5",
        "id": "cpd11851",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Levan",
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        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Lipid",
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        "aliases": [
            "Name: Lipid; lipid",
            "BrachyCyc: LIPID",
            "ChlamyCyc: LIPID",
            "KEGG: C01356",
            "PlantCyc: LIPID",
            "RiceCyc: LIPID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11852",
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        "name": "Lipid",
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        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Ricin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ricin",
            "KEGG: C01362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11853",
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        "name": "Ricin",
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        "pka": "",
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        "source": "Primary Database"
    },
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        "abbreviation": "Aldose",
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        "aliases": [
            "Name: Aldose; aldose",
            "ChlamyCyc: ALDOSE",
            "KEGG: C01370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O2R",
        "id": "cpd11854",
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        "is_cofactor": 0,
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        "pkb": "1:4:-7.36;1:5:-2.72",
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            "AlgaGEM: S_Alkane_c",
            "AraGEM: S_Alkane_c",
            "KEGG: C01371",
            "Maize_C4GEM: S_Alkane_c",
            "MetaCyc: CblC; CblD; Corrinoid-Adenosyltransferases; Glycerolipids; Polyketide-synthase-PKS13; RH-Group"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HR",
        "id": "cpd11855",
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        "linked_compound": null,
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        "name": "RH",
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
    },
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        "abbreviation": "Alkene",
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            "Name: Alkene",
            "KEGG: C01372"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2R2",
        "id": "cpd11856",
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        "is_cofactor": 0,
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        "name": "Alkene",
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        "pka": "",
        "pkb": "",
        "smiles": "*/C=C/*",
        "source": "Primary Database"
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            "KEGG: C01373"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11857",
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        "name": "Cation",
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        "source": "Primary Database"
    },
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        "abbreviation": "Glucan",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd11858",
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        "name": "Glucan",
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        "source": "Orphan"
    },
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        "abbreviation": "alpha-Tubulin",
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd11859",
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        "name": "alpha-Tubulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5S-rRNA",
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            "Name: 5S-rRNA",
            "KEGG: C01396"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11860",
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        "name": "5S-rRNA",
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        "abbreviation": "Acyloin",
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            "KEGG: C01398"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O2R2",
        "id": "cpd11861",
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        "name": "Acyloin",
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        "pka": "1:3:15.50",
        "pkb": "1:3:-2.58;1:5:-7.58",
        "smiles": "*C(=O)C(*)O",
        "source": "Primary Database"
    },
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        "abbreviation": "Agarose",
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            "Name: Agarose",
            "KEGG: C01399"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18O9R2",
        "id": "cpd11862",
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        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Agarose",
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        "source": "Primary Database"
    },
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        "abbreviation": "Anilide",
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        "aliases": [
            "Name: Anilide",
            "KEGG: C01402"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6NOR",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 121.0,
        "name": "Anilide",
        "notes": [
            "GC"
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        "pka": "1:4:17.16",
        "pkb": "1:9:-1.68",
        "smiles": "*C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azocoll",
        "abstract_compound": null,
        "aliases": [
            "Name: Azocoll",
            "KEGG: C01406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd11864",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 0.0,
        "name": "Azocoll",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "HOE-252",
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        "aliases": [
            "Name: HOE-252",
            "KEGG: C01426"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11865",
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        "is_cofactor": 0,
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        "name": "HOE-252",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Histone",
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        "aliases": [
            "Name: Histone",
            "KEGG: C01429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N3O3R2",
        "id": "cpd11866",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Histone",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Keratin",
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        "aliases": [
            "Name: Keratin",
            "KEGG: C01431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11867",
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        "name": "Keratin",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Met-Xaa",
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        "aliases": [
            "Name: Met-Xaa",
            "KEGG: C01437"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12N2O3RS",
        "id": "cpd11868",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 205.0,
        "name": "Met-Xaa",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigeran",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd11869",
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        "is_cofactor": 0,
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        "mass": 0.0,
        "name": "Nigeran",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Poly(G)",
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            "Name: Poly(G)",
            "KEGG: C01445"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H35N15O19P2",
        "id": "cpd11870",
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        "is_cofactor": 0,
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        "name": "Poly(G)",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pro-Xaa",
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        "aliases": [
            "Name: Pro-Xaa",
            "KEGG: C01446"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O3R",
        "id": "cpd11871",
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        "is_cofactor": 0,
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        "name": "Pro-Xaa",
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        "source": "Primary Database"
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        "abbreviation": "R-CO-R'",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "COR2",
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        "name": "R-CO-R'",
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        "smiles": "",
        "source": "Orphan"
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    {
        "abbreviation": "Xaa-Arg",
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            "Name: Xaa-Arg",
            "KEGG: C01461"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N5O3R",
        "id": "cpd11873",
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        "is_cofactor": 0,
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        "name": "Xaa-Arg",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Xaa-Lys",
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        "aliases": [
            "Name: Xaa-Lys",
            "KEGG: C01463"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15N3O3R",
        "id": "cpd11874",
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        "is_cofactor": 0,
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        "name": "Xaa-Lys",
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        "source": "Primary Database"
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        "abbreviation": "ADP-sugar",
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        "aliases": [
            "Name: ADP-sugar",
            "KEGG: C01469"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O10P2R",
        "id": "cpd11875",
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        "is_cofactor": 0,
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        "name": "ADP-sugar",
        "notes": [
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        "pka": "1:5:2.71;1:9:2.10;1:17:13.98;1:19:12.46;1:28:18.54",
        "pkb": "1:17:-3.67;1:19:-3.85;1:23:-7.46;1:24:-1.05;1:27:4.95;1:28:-6.38",
        "smiles": "*OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
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    {
        "abbreviation": "Factor H",
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        "aliases": [
            "Name: Complement factor H; Factor H",
            "KEGG: C01491"
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        "charge": 0,
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        "name": "Factor H",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Factor X",
        "abstract_compound": null,
        "aliases": [
            "Name: Factor X",
            "KEGG: C01492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11878",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Factor X",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelatin; Gelatine; gelatin",
            "EcoCyc: CPD-13419",
            "KEGG: C01498",
            "MetaCyc: CPD-13419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11879",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gelatin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucagon",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucagon",
            "KEGG: C01501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C153H225N43O49S",
        "id": "cpd11880",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3479.0,
        "name": "Glucagon",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Glycol",
        "abstract_compound": null,
        "aliases": [
            "Name: A-L-GLYCOL; L-Glycol; a L-glycol",
            "KEGG: C01506",
            "MetaCyc: A-L-GLYCOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5O2R",
        "id": "cpd11881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "L-Glycol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.58;1:5:16.77",
        "pkb": "1:1:-2.97;1:5:-2.37",
        "smiles": "*[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pachyman",
        "abstract_compound": null,
        "aliases": [
            "Name: Pachyman",
            "KEGG: C01520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11882",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pachyman",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pre-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pre-tRNA",
            "KEGG: C01522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11883",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pre-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R'C(R)SH",
        "abstract_compound": null,
        "aliases": [
            "Name: R'C(R)SH",
            "KEGG: C01525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2R2S",
        "id": "cpd11884",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 48.0,
        "name": "R'C(R)SH",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.92",
        "pkb": "",
        "smiles": "*C(*)S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Synapsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Synapsin",
            "KEGG: C01532"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11885",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Synapsin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vimentin",
        "abstract_compound": null,
        "aliases": [
            "Name: Vimentin",
            "KEGG: C01538"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11886",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Vimentin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Viologen",
        "abstract_compound": null,
        "aliases": [
            "Name: Viologen",
            "KEGG: C01539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11887",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Viologen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP-aldose",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-aldose",
            "KEGG: C01547"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H23N5O15P2",
        "id": "cpd11888",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "ADP-aldose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azocasein",
        "abstract_compound": null,
        "aliases": [
            "Name: Azocasein",
            "KEGG: C01556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11889",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Azocasein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butirosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Butirosin",
            "KEGG: C01559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11890",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Butirosin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-Protein",
        "abstract_compound": null,
        "aliases": [
            "Name: C-Protein",
            "KEGG: C01560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4N2O2R2",
        "id": "cpd11891",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "C-Protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Agatose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Agatose",
            "KEGG: C01568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11892",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Agatose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphthine; EF-2 diphthine; Elongation factor 2 diphthine; Peptide diphthine",
            "KEGG: C01573",
            "iRS1563: M_C01573_c",
            "iRS1597: C01573_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H21N5O4R2",
        "id": "cpd11893",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Diphthine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.33;1:6:13.29;1:13:12.51;1:20:3.16",
        "pkb": "1:7:-7.26;1:9:1.90;1:15:6.12",
        "smiles": "*NC(=O)[C@H](Cc1c[nH]c(CC[C@@H](C(=O)[O-])[N+](C)(C)C)n1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dynorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dynorphin; Dynorphin A",
            "KEGG: C01574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11894",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Dynorphin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Factor Xa",
        "abstract_compound": null,
        "aliases": [
            "Name: Factor Xa",
            "KEGG: C01577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11895",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Factor Xa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonoid",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonoid",
            "KEGG: C01579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12O2",
        "id": "cpd11896",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Flavonoid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Human IgA",
        "abstract_compound": null,
        "aliases": [
            "Name: Human IgA; Human Igg",
            "KEGG: C01587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11897",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Human IgA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NDP-aldose",
        "abstract_compound": null,
        "aliases": [
            "Name: NDP-aldose; a nucleotide diphosphate-aldose; an NDP-aldose",
            "AraCyc: CPD-8586",
            "BrachyCyc: CPD-8586",
            "CornCyc: CPD-8586",
            "KEGG: C01599",
            "MetaCyc: CPD-8586"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O9P2R3",
        "id": "cpd11898",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "NDP-aldose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.66;1:8:3.72;1:11:2.10",
        "pkb": "1:6:-3.39;1:12:-4.13",
        "smiles": "*OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](*)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paramylon",
        "abstract_compound": null,
        "aliases": [
            "Name: Paramylon",
            "KEGG: C01603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11899",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Paramylon",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protamine; protamine",
            "KEGG: C01609",
            "MetaCyc: PROTAMINE",
            "iRS1563: M_C01609_c",
            "iRS1597: C01609_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11900",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-CHOH-R'",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2OR2",
        "id": "cpd11901",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "R-CHOH-R'",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sulfamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Amidosulfuric acid; Aminosulfonic acid; Sulfamate; Sulfamic acid; Sulfamidic acid",
            "KEGG: C01614"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HNO3RS",
        "id": "cpd11902",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Sulfamate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.10;1:5:-1.06",
        "pkb": "1:5:-9.82",
        "smiles": "*NS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfinate; Sulfinic acid",
            "KEGG: C01615"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2RS",
        "id": "cpd11903",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 66.0,
        "name": "Sulfinate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:2.00",
        "pkb": "",
        "smiles": "*S(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin K",
        "abstract_compound": null,
        "aliases": [
            "Name: Vitamin K",
            "KEGG: C01628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H7O2R",
        "id": "cpd11904",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Vitamin K",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-8.79;1:11:-6.98",
        "smiles": "*C1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wax ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Wax ester",
            "KEGG: C01629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11905",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Wax ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaala",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Ala)",
            "AlgaGEM: S_tRNA_40_Ala_41__c",
            "AraGEM: S_tRNA_40_Ala_41__c",
            "BiGG: trnaala",
            "JP_Creinhardtii_MSB: M_trnaala_m",
            "KEGG: C01635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11906",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Ala)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaarg",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Arg)",
            "AlgaGEM: S_tRNA_40_Arg_41__c",
            "AraGEM: S_tRNA_40_Arg_41__c",
            "BiGG: trnaarg",
            "JP_Creinhardtii_MSB: M_trnaarg_c",
            "KEGG: C01636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11907",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Arg)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaasn",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Asn)",
            "AlgaGEM: S_tRNA_40_Asn_41__c",
            "AraGEM: S_tRNA_40_Asn_41__c",
            "BiGG: trnaasn",
            "JP_Creinhardtii_MSB: M_trnaasn_m",
            "KEGG: C01637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11908",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Asn)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaasp",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Asp)",
            "AlgaGEM: S_tRNA_40_Asp_41__c",
            "AraGEM: S_tRNA_40_Asp_41__c",
            "BiGG: trnaasp",
            "JP_Creinhardtii_MSB: M_trnaasp_m",
            "KEGG: C01638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11909",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Asp)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnacys",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Cys)",
            "AlgaGEM: S_tRNA_40_Cys_41__c",
            "AraGEM: S_tRNA_40_Cys_41__c",
            "BiGG: trnacys",
            "JP_Creinhardtii_MSB: M_trnacys_c",
            "KEGG: C01639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11910",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Cys)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnagln",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Gln)",
            "AlgaGEM: S_tRNA_40_Gln_41__c",
            "AraGEM: S_tRNA_40_Gln_41__c; S_tRNA_40_Gln_41__m",
            "BiGG: trnagln",
            "JP_Creinhardtii_MSB: M_trnagln_c",
            "KEGG: C01640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11911",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Gln)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaglu",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA (Glu); tRNA(Glu); tRNA-Glu",
            "AlgaGEM: S_tRNA_40_Glu_41__c",
            "AraGEM: S_tRNA_40_Glu_41__c",
            "BiGG: trnaglu",
            "JP_Creinhardtii_MSB: M_trnaglu_c; M_trnaglu_h",
            "KEGG: C01641"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11912",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA-Glu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnagly",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Gly); tRNA-Gly; trnG",
            "AlgaGEM: S_tRNA_40_Gly_41__c",
            "AraGEM: S_tRNA_40_Gly_41__c",
            "BiGG: trnagly",
            "BrachyCyc: TRNG-tRNA",
            "KEGG: C01642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11913",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Gly)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnahis",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(His)",
            "AlgaGEM: S_tRNA_40_His_41__c",
            "AraGEM: S_tRNA_40_His_41__c",
            "BiGG: trnahis",
            "JP_Creinhardtii_MSB: M_trnahis_c",
            "KEGG: C01643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11914",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(His)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaile",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Ile)",
            "AlgaGEM: S_tRNA_40_Ile_41__c",
            "AraGEM: S_tRNA_40_Ile_41__c",
            "BiGG: trnaile",
            "JP_Creinhardtii_MSB: M_trnaile_c",
            "KEGG: C01644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11915",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Ile)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaleu",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Leu)",
            "AlgaGEM: S_tRNA_40_Leu_41__c",
            "AraGEM: S_tRNA_40_Leu_41__c",
            "BiGG: trnaleu",
            "JP_Creinhardtii_MSB: M_trnaleu_c",
            "KEGG: C01645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11916",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Leu)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnalys",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Lys)",
            "AlgaGEM: S_tRNA_40_Lys_41__c",
            "AraGEM: S_tRNA_40_Lys_41__c",
            "BiGG: trnalys",
            "JP_Creinhardtii_MSB: M_trnalys_m",
            "KEGG: C01646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11917",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Lys)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnamet",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Met)",
            "AlgaGEM: S_tRNA_40_Met_41__c",
            "AraGEM: S_tRNA_40_Met_41__c",
            "BiGG: trnamet",
            "JP_Creinhardtii_MSB: M_trnamet_c",
            "KEGG: C01647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11918",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Met)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaphe",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Phe)",
            "AlgaGEM: S_tRNA_40_Phe_41__c",
            "AraGEM: S_tRNA_40_Phe_41__c",
            "BiGG: trnaphe",
            "JP_Creinhardtii_MSB: M_trnaphe_m",
            "KEGG: C01648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11919",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnapro",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Pro)",
            "AlgaGEM: S_tRNA_40_Pro_41__c",
            "AraGEM: S_tRNA_40_Pro_41__c",
            "BiGG: trnapro",
            "JP_Creinhardtii_MSB: M_trnapro_c",
            "KEGG: C01649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11920",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Pro)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaser",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Ser)",
            "AlgaGEM: S_tRNA_40_Ser_41__c",
            "AraGEM: S_tRNA_40_Ser_41__c",
            "BiGG: trnaser",
            "JP_Creinhardtii_MSB: M_trnaser_c",
            "KEGG: C01650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11921",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Ser)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnathr",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Thr)",
            "AlgaGEM: S_tRNA_40_Thr_41__c",
            "AraGEM: S_tRNA_40_Thr_41__c",
            "BiGG: trnathr",
            "JP_Creinhardtii_MSB: M_trnathr_c; M_trnathr_m",
            "KEGG: C01651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11922",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Thr)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnatrp",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Trp)",
            "AlgaGEM: S_tRNA_40_Trp_41__c",
            "AraGEM: S_tRNA_40_Trp_41__c",
            "BiGG: trnatrp",
            "JP_Creinhardtii_MSB: M_trnatrp_c",
            "KEGG: C01652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11923",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Trp)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trnaval",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Val)",
            "AlgaGEM: S_tRNA_40_Val_41__c",
            "AraGEM: S_tRNA_40_Val_41__c",
            "BiGG: trnaval",
            "JP_Creinhardtii_MSB: M_trnaval_c; M_trnaval_h",
            "KEGG: C01653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd11924",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(Val)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Mannan",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Mannan",
            "KEGG: C01654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd11925",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "1,6-Mannan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Keto acid; 3-Oxo acid; 3-Oxy acid; 3-Oxygen acid; 3-oxy acid; 3-oxygen acid; a 3-oxo acid",
            "KEGG: C01656",
            "MetaCyc: A-3-OXO-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4O3R",
        "id": "cpd11926",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "3-Oxo acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.24;1:4:3.63",
        "pkb": "1:6:-7.52",
        "smiles": "*CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acid amide",
        "abstract_compound": null,
        "aliases": [
            "Name: Acid amide",
            "KEGG: C01658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNOR2",
        "id": "cpd11927",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Acid amide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.09",
        "pkb": "1:5:0.13",
        "smiles": "*NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylamide",
            "KEGG: C01663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NOR",
        "id": "cpd11928",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Alkylamide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.81",
        "pkb": "1:3:3.41",
        "smiles": "*C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylamine",
            "KEGG: C01664"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd11929",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Alkylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacitracin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacitracin; bacitracin",
            "KEGG: C01667",
            "MetaCyc: bacitracin"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C63H97N14O14S",
        "id": "cpd11930",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1305.0,
        "name": "Bacitracin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome",
            "KEGG: C01679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11931",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ribonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribonate; D-Ribonic acid; D-ribonate",
            "KEGG: C01685",
            "MetaCyc: CPD-373"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.05,
        "deltagerr": 0.29,
        "formula": "C5H9O6",
        "id": "cpd11932",
        "inchikey": "QXKAIJAYHKCRRA-BXXZVTAOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Ribonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.39;1:7:15.82;1:9:12.77;1:10:13.71;1:11:14.84",
        "pkb": "1:7:-2.97;1:9:-4.25;1:10:-3.53;1:11:-3.72",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tylosin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Desmycosin; Tylosin B; desmycosin; tylosin B",
            "KEGG: C01687",
            "MetaCyc: CPD-15955"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H66NO14",
        "id": "cpd11933",
        "inchikey": "QRPHLEPFYLNRDA-NLGRAQRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Tylosin B",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.75;1:10:12.54;1:18:17.13;1:24:14.67;1:52:13.14",
        "pkb": "1:3:-3.45;1:6:8.47;1:10:-3.78;1:24:-2.97;1:46:-4.51;1:49:-3.87;1:52:-3.62",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Detergents",
        "abstract_compound": null,
        "aliases": [
            "Name: Detergents",
            "KEGG: C01689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11934",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Detergents",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferredoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferredoxin",
            "KEGG: C01695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11935",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galactogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Galactogen",
            "KEGG: C01698"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd11936",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Galactogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycogenin",
            "KEGG: C01702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O3R2",
        "id": "cpd11937",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "Glycogenin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.83;1:14:9.50;1:16:13.51",
        "pkb": "1:6:-7.18;1:14:-5.96;1:15:1.94",
        "smiles": "*NC(=O)[C@H](Cc1ccc(O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haloalkene",
        "abstract_compound": null,
        "aliases": [
            "Name: Haloalkene",
            "KEGG: C01706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2R2",
        "id": "cpd11938",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 28.0,
        "name": "Haloalkene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C(=C\\*)/*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemiacetal",
        "abstract_compound": null,
        "aliases": [
            "Name: Hemiacetal",
            "KEGG: C01707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2O2R2",
        "id": "cpd11939",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 48.0,
        "name": "Hemiacetal",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.98",
        "pkb": "1:3:-4.29;1:5:-2.81",
        "smiles": "*OC(*)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemoglobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hemoglobin",
            "AlgaGEM: S_Hemoglobin_c",
            "KEGG: C01708",
            "iRS1563: M_C01708_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11940",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Hemoglobin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kallikrein",
        "abstract_compound": null,
        "aliases": [
            "Name: Kallikrein; Kininogenase; Kininogenin",
            "KEGG: C01715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11941",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Kallikrein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactenocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Demycarosylmacrocin; Lactenocin",
            "KEGG: C01723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11942",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lactenocin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercaptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercaptide"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HgR2S2",
        "id": "cpd11943",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Mercaptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Nocardicin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Nocardicin E; nocardicin E",
            "KEGG: C01739",
            "MetaCyc: NOCARDICIN-E"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.27,
        "deltagerr": 3.92,
        "formula": "C19H16N3O7",
        "id": "cpd11944",
        "inchikey": "NMMOYDKOFASOBV-ORWLQXDRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Nocardicin E",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.99;1:6:16.62;1:17:3.07;1:22:9.81;1:28:9.21;1:29:7.24",
        "pkb": "1:10:-8.87;1:11:-0.19;1:22:-5.96;1:28:-6.03",
        "smiles": "O=C(N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)/C(=N/O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spiramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Spiramycin; spiramycin",
            "KEGG: C01754",
            "MetaCyc: CPD-13983"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H76N2O14",
        "id": "cpd11945",
        "inchikey": "ACTOXUHEUCPTEW-JMRHEKERSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 842.0,
        "name": "Spiramycin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.56;1:22:14.70;1:26:13.19;1:28:16.98",
        "pkb": "1:6:8.44;1:11:-3.78;1:22:-3.32;1:26:-3.64;1:30:-3.90;1:49:-4.53;1:58:9.33",
        "smiles": "*O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@H]([NH+](C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Troponin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Troponin I",
            "KEGG: C01758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11946",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Troponin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA TpsiC",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA TpsiC; tRNA containing ribothymidine at position 54",
            "KEGG: C03446"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27N2O21P3R2",
        "id": "cpd11947",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 727.0,
        "name": "tRNA TpsiC",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA UpsiC",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA UpsiC; tRNA containing uridine at position 54",
            "KEGG: C01764"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2O21P3R2",
        "id": "cpd11948",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 713.0,
        "name": "tRNA UpsiC",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "algn",
        "abstract_compound": null,
        "aliases": [
            "Name: (Alginate)n; (Alginate)n+1; Alginate; Alginic acid",
            "KEGG: C01768; G00316; G02561; G07287; G07471; G08476; G10593",
            "iMO1053-PAO1: algn",
            "iMO1056: algn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O6R2",
        "id": "cpd11949",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Alginate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Actinomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Actinomycin; actinomycin",
            "KEGG: C01775",
            "MetaCyc: ACTINOMYCIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12N4O4R2",
        "id": "cpd11950",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Actinomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.21;1:19:12.59",
        "pkb": "1:17:-7.76;1:20:-9.80;1:21:-6.39;1:22:-4.16;1:23:-2.97;1:24:-7.22",
        "smiles": "*NC(=O)c1c2nc3c(C(=O)N*)ccc(C)c3oc-2c(C)c(=O)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capreomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Capreomycin; capastat; capostatin; capreomycin; caprolin; capromycin",
            "KEGG: C01790",
            "MetaCyc: CAPREOMYCIN"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32N12O6R2",
        "id": "cpd11951",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "Capreomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.95;1:5:11.36;1:13:13.66;1:25:10.55",
        "pkb": "1:8:6.96;1:11:7.64;1:31:2.26;1:34:4.28",
        "smiles": "[1*]C[C@H]1NC(=O)[C@@H]([NH3+])CNC(=O)[C@H]([C@H]2CC=NC(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](C[NH2+][2*])NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deazaflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deazaflavin; 5-deazaflavin; Deazaflavin; deazaflavin",
            "KEGG: C01800",
            "MetaCyc: CPD0-2565"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.27,
        "deltagerr": 1.92,
        "formula": "C11H6N3O2",
        "id": "cpd11952",
        "inchikey": "KWHWFTSHDPJOTG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Deazaflavin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.43;1:8:6.30",
        "pkb": "1:5:-5.69;1:6:2.13",
        "smiles": "O=c1nc2[nH]c3ccccc3cc-2c(=O)[n-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphthamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine; 2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl; Diphthamide; EF-2 diphthamide; Elongation factor 2 diphthamide; Peptide diphthamide; peptide diphthamide; {3-[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-YL]-1-carbomyl-propyl}-trimethyl-ammonium",
            "BrachyCyc: CPD-10454",
            "KEGG: C02872",
            "SorghumCyc: CPD-10454"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H23N6O3R2",
        "id": "cpd11953",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Diphthamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.30;1:6:13.28;1:13:12.50;1:20:15.10",
        "pkb": "1:9:1.92;1:15:6.12;1:21:-4.43",
        "smiles": "*NC(=O)[C@H](Cc1c[nH]c(CC[C@@H](C(N)=O)[N+](C)(C)C)n1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ganglioside",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11954",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ganglioside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Glucomannan",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucomannan; Glucomannoglycan",
            "KEGG: C01810; G11598",
            "iRS1597: C01810_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H42O21",
        "id": "cpd11955",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "Glucomannan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haloalcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Haloalcohol",
            "KEGG: C01813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2OR2",
        "id": "cpd11956",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "Haloalcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.69",
        "pkb": "1:2:-1.19",
        "smiles": "C(O)(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heavy metal",
        "abstract_compound": null,
        "aliases": [
            "Name: Heavy metal",
            "KEGG: C01815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11957",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Heavy metal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isolichenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isolichenin",
            "KEGG: C01820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11958",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Isolichenin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lpp",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipoprotein; lipoprotein",
            "BiGG: lpp",
            "KEGG: C01834",
            "iAF1260: lpp",
            "iMA945: lpp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H35NO2R2S",
        "id": "cpd11959",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Lipoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neurotensin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neurotensin",
            "KEGG: C01836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11960",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neurotensin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyproline",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyproline",
            "KEGG: C01843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23N3O4",
        "id": "cpd11961",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Polyproline",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Lactam",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Lactam",
            "KEGG: C01866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11962",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "beta-Lactam",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tau-Protein",
        "abstract_compound": null,
        "aliases": [
            "Name: tau-Protein",
            "KEGG: C01867",
            "iRS1563: M_C01867_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11963",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tau-Protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Haloalkane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Haloalkane",
            "KEGG: C01872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2R2",
        "id": "cpd11964",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 16.0,
        "name": "1-Haloalkane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Arabinan",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Arabinan",
            "KEGG: C01873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11965",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2,5-Arabinan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aces",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetate-esters; Acetic ester; Acetyl ester; Acetylated-Acetyl-Acceptors",
            "BiGG: aces",
            "KEGG: C01883",
            "MetaCyc: Acetate-esters; Acetylated-Acetyl-Acceptors",
            "iMM904: aces"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O2R",
        "id": "cpd11966",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Acetic ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-6.62",
        "smiles": "*OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acyldolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyldolichol",
            "KEGG: C01884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H43O2R",
        "id": "cpd11967",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Acyldolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylnitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylnitrile",
            "KEGG: C01887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CNR",
        "id": "cpd11969",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 27.0,
        "name": "Alkylnitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arabinoxylan",
        "abstract_compound": null,
        "aliases": [
            "Name: Arabinoxylan; arabinoxylan",
            "BrachyCyc: CPD-9600",
            "KEGG: C01889; G03769; G07654; G11619",
            "MaizeCyc: CPD-9600",
            "PlantCyc: CPD-9600",
            "SoyCyc: CPD-9600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O8R2",
        "id": "cpd11970",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Arabinoxylan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl alcohol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6HOR5",
        "id": "cpd11971",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "Aryl alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cellodextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cellodextrin",
            "KEGG: C01898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd11972",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cellodextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinucleotide",
            "BrachyCyc: Dinucleotide",
            "KEGG: C01910",
            "MaizeCyc: Dinucleotide",
            "PoplarCyc: Dinucleotide",
            "SoyCyc: Dinucleotide"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O13P2R2",
        "id": "cpd11973",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Dinucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.94;1:9:12.48;1:12:1.86;1:16:3.27;1:23:14.51;1:25:13.05",
        "pkb": "1:4:-4.45;1:6:-3.63;1:9:-3.65;1:21:-3.85;1:23:-3.63;1:25:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](*)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin C; gentamicin C; gentamicin-C",
            "KEGG: C01918",
            "MetaCyc: GENTAMICIN-C"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H42N5O7R2",
        "id": "cpd11974",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.0,
        "name": "Gentamicin C",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.55;1:16:13.84;1:20:13.16",
        "pkb": "1:14:-3.78;1:16:-3.42;1:17:7.57;1:19:9.19;1:20:-3.63;1:21:9.66;1:31:10.75;1:33:8.71",
        "smiles": "*[NH2+]C(*)[C@@H]1CC[C@@H]([NH3+])[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heteroglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: Heteroglycan; Heteropolysaccharide",
            "KEGG: C01923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11975",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Heteroglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_352",
        "abstract_compound": null,
        "aliases": [
            "Name: Linear maltodextrin; Maltodextrin; Maltodextrin(n); Maltodextrin(n-2); n+2 Maltodextrin",
            "KEGG: C01935",
            "iAG612: cbs_352",
            "iRS1563: M_C01935_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O10R2",
        "id": "cpd11976",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "Maltodextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neutral salt",
        "abstract_compound": null,
        "aliases": [
            "Name: Neutral salt",
            "KEGG: C01939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11977",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neutral salt",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyarginine",
            "KEGG: C01952"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H41N12O4",
        "id": "cpd11978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Polyarginine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steryl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Sterol ester; Steryl ester",
            "KEGG: C01958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H27O2R",
        "id": "cpd11979",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Steryl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-5.26",
        "smiles": "*C(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrapeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrapeptide",
            "KEGG: C01960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N4O5R4",
        "id": "cpd11980",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Tetrapeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.67;1:7:15.32;1:10:15.95;1:16:3.28",
        "pkb": "1:1:9.53;1:13:-2.66;1:14:-3.60",
        "smiles": "*C([NH3+])C(=O)NC(*)C(=O)NC(*)C(=O)NC(*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m7G(5')pppAm",
        "abstract_compound": null,
        "aliases": [
            "Name: m7G(5')pppAm",
            "AraCyc: CPD-8628",
            "BrachyCyc: CPD-8628",
            "ChlamyCyc: CPD-8628",
            "KEGG: C01972",
            "MetaCyc: CPD-8628"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -687.82,
        "deltagerr": 5.49,
        "formula": "C22H29N10O17P3",
        "id": "cpd11981",
        "inchikey": "UFVBPMPLSKDIFV-YJRKASINSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1188.0,
        "name": "m7G(5')pppAm",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.07;1:18:0.81;1:38:3.37;1:43:0.58;1:47:2.72;1:61:8.76",
        "pkb": "1:69:4.93;1:71:-3.39",
        "smiles": "COC1C(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3c[n+](C)c4c(=O)[nH]c(N)nc43)C(O)C2O)O[C@H]1n1cnc2c(N)ncnc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m7G(5')pppAn",
        "abstract_compound": null,
        "aliases": [
            "Name: m7G(5')pppAn",
            "KEGG: C01973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11982",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "m7G(5')pppAn",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m7G(5')pppGn",
        "abstract_compound": null,
        "aliases": [
            "Name: m7G(5')pppGn",
            "KEGG: C01974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11983",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "m7G(5')pppGn",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphoamide"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HNO3PR2",
        "id": "cpd11984",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Phosphoamide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "tRNA guanine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA guanine",
            "KEGG: C01977",
            "iRS1563: M_C01977_c; M_C01977_m"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N5O20P3R2",
        "id": "cpd11985",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 752.0,
        "name": "tRNA guanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA queuine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA queuine",
            "KEGG: C01978",
            "iRS1563: M_C01978_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H37N5O22P3R2",
        "id": "cpd11986",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 878.0,
        "name": "tRNA queuine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Oxosteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Oxosteroid",
            "KEGG: C01985",
            "iRS1597: C01985_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H30O2",
        "id": "cpd11987",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "11-Oxosteroid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyacid",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7O3",
        "id": "cpd11988",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "4-Hydroxyacid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "AMP-ubiquitin",
        "abstract_compound": null,
        "aliases": [
            "Name: AMP-ubiquitin",
            "KEGG: C01994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11989",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "AMP-ubiquitin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylhistone",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylhistone; Acetylprotein; Histone N6-acetyl-L-lysine; Protein N6-acetyl-L-lysine",
            "KEGG: C01997; C20743",
            "iRS1563: M_C01997_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N3O3R2",
        "id": "cpd11990",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "Acetylhistone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.79;1:5:13.53;1:14:15.10",
        "pkb": "1:6:-6.58;1:11:1.85;1:17:-1.42",
        "smiles": "*NC(=O)[C@H](CCCCNC(C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl sulfate",
            "KEGG: C02000"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4RS",
        "id": "cpd11991",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 97.0,
        "name": "Alkyl sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-1.75",
        "pkb": "",
        "smiles": "*OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anaphylatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Anaphylatoxin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11992",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Anaphylatoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anthocyanidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin",
            "KEGG: C02003",
            "iRS1597: C02003_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H8O5R2",
        "id": "cpd11993",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Anthocyanidin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:6.04;1:19:9.09;1:21:6.85;1:22:7.85",
        "pkb": "1:9:-6.41;1:19:-5.83;1:21:-5.97;1:22:-5.87",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc(O)c3cc2[O-])cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Artiopeptin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Artiopeptin I",
            "KEGG: C02005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11994",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Artiopeptin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C3 convertase",
        "abstract_compound": null,
        "aliases": [
            "Name: C3 convertase",
            "KEGG: C02011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11995",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C3 convertase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Catecholamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Catecholamine; a catecholamine",
            "KEGG: C02012",
            "PlantCyc: CATECHOLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10NO2R2",
        "id": "cpd11996",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Catecholamine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.47;1:11:12.75",
        "pkb": "1:10:-6.29;1:11:-6.29;1:12:8.74",
        "smiles": "*[NH2+]CC(*)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ACTH",
        "abstract_compound": null,
        "aliases": [
            "Name: ACTH; Adrenocorticotropic hormone; Corticotropin",
            "KEGG: C02017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd11997",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "ACTH",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactoside",
            "KEGG: C02023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd11998",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxylimonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxylimonate; Deoxylimonic acid; deoxylimonate; deoxylimonic acid",
            "KEGG: C02027",
            "MetaCyc: DEOXYLIMONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -215.34,
        "deltagerr": 6.9,
        "formula": "C26H31O8",
        "id": "cpd11999",
        "inchikey": "NLNLACOJSWLNHE-DYNITIQCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 471.0,
        "name": "Deoxylimonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:4.21",
        "pkb": "1:14:-7.39;1:22:-4.21;1:26:-2.87;1:30:-6.79",
        "smiles": "CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicarboxylate; Dicarboxylic acid",
            "KEGG: C02028"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O4",
        "id": "cpd12000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Dicarboxylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "G(5')pppR-RNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-(5'-Triphosphoguanosine)-[mRNA]; G(5')pppPur-mRNA; G(5')pppR-RNA",
            "KEGG: C02031",
            "iRS1563: M_C02031_c"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34N5O29P5R3",
        "id": "cpd12001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1026.0,
        "name": "G(5')pppR-RNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glp",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycylpeptide; glycyl-peptide",
            "AraCyc: GLYCYL-PEPTIDE",
            "BiGG: glp",
            "BrachyCyc: GLYCYL-PEPTIDE",
            "KEGG: C02038",
            "MetaCyc: GLYCYL-PEPTIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7N2O3R",
        "id": "cpd12002",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Glycylpeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.01;1:10:3.08",
        "pkb": "1:1:8.14;1:5:-4.62",
        "smiles": "*C(NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "leutrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Leucyl-tRNA; L-Leucyl-tRNA(Leu)",
            "AlgaGEM: S_L_45_Leucyl_45_tRNA_c",
            "AraGEM: S_L_45_Leucyl_45_tRNA_40_Leu_41__c",
            "BiGG: leutrna",
            "JP_Creinhardtii_MSB: M_leutrna_c",
            "KEGG: C02047"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H39N6O17P2R2",
        "id": "cpd12003",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "L-Leucyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Limit dextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Limit dextrin; alpha- and beta-Limit dextrin",
            "KEGG: C02049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12004",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Limit dextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lpro",
        "abstract_compound": null,
        "aliases": [
            "Name: H-Protein-lipoyllysine; Lipoylprotein",
            "AlgaGEM: S_Lipoylprotein_c",
            "AraGEM: S_Lipoylprotein_c; S_Lipoylprotein_m",
            "BiGG: lpro",
            "JP_Creinhardtii_MSB: M_lpro_m",
            "KEGG: C02051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NORS2",
        "id": "cpd12005",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "Lipoylprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.59",
        "pkb": "1:12:-3.16",
        "smiles": "*NC(=O)CCCCC1CCSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Man5(GlcNAc)3",
        "abstract_compound": null,
        "aliases": [
            "Name: Man5(GlcNAc)3",
            "KEGG: C02053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12006",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Man5(GlcNAc)3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Man9(GlcNAc)2",
        "abstract_compound": null,
        "aliases": [
            "Name: Man9(GlcNAc)2",
            "KEGG: C02054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12007",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Man9(GlcNAc)2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acylglycine",
            "KEGG: C02055"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3NO3R",
        "id": "cpd12008",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "N-Acylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.00;1:6:3.28",
        "pkb": "1:7:2.09",
        "smiles": "*C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-tRNA",
            "KEGG: C02056"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28N2O18P2R5",
        "id": "cpd12009",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "Peptidyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoramide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphoramide",
            "KEGG: C02058"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2NO3PR",
        "id": "cpd12010",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "Phosphoramide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:7.56;1:4:3.08",
        "pkb": "1:3:-7.88",
        "smiles": "*NP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plastoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Plastoquinone",
            "JP_Creinhardtii_NMeth: M_pq_u",
            "KEGG: C02061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16O2",
        "id": "cpd12011",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Plastoquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prokallikrein",
        "abstract_compound": null,
        "aliases": [
            "Name: Prokallikrein",
            "KEGG: C02062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12012",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Prokallikrein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein alanine",
            "KEGG: C02065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O2R2",
        "id": "cpd12013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Protein alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.19;1:5:13.92",
        "pkb": "1:6:-7.07;1:8:1.96",
        "smiles": "*NC(=O)[C@H](C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudonigeran",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudonigeran",
            "KEGG: C02068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pseudonigeran",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Putidaredoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Putidaredoxin",
            "KEGG: C02069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12015",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Putidaredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA (poly(C))",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA (poly(C))",
            "KEGG: C02072"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H35N9O19P2",
        "id": "cpd12016",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 851.0,
        "name": "RNA (poly(C))",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA(circular)",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA(circular)",
            "KEGG: C02073"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O18P3R3",
        "id": "cpd12017",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "RNA(circular)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinyl ester; all-trans-Retinyl ester",
            "KEGG: C02075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29O2R",
        "id": "cpd12018",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Retinyl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:23:-5.26",
        "smiles": "*C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioglucoside",
            "KEGG: C02085",
            "iRS1597: C02085_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5RS",
        "id": "cpd12019",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Thioglucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.40;1:8:15.07;1:11:14.46;1:12:12.51",
        "pkb": "1:2:-4.28;1:7:-3.65;1:8:-2.98;1:11:-3.66;1:12:-3.72",
        "smiles": "*S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropine ester",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Acyltropine; Tropine ester",
            "KEGG: C02089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14NO2R",
        "id": "cpd12020",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Tropine ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:6.33;1:12:-5.31",
        "smiles": "*C(=O)OC1CC2CCC(C1)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xaa-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: Xaa-ornithine",
            "KEGG: C02092"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N3O3R",
        "id": "cpd12021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Xaa-ornithine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5')ppPur-mRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5')ppPur-mRNA",
            "KEGG: C02100"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O22P4R3",
        "id": "cpd12022",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "(5')ppPur-mRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Glucomannan)n",
        "abstract_compound": null,
        "aliases": [
            "Name: (Glucomannan)n; (Glucomannan)n+1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12023",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(Glucomannan)n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(S)-2-Haloacid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Haloacid",
            "KEGG: C02103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HO2R2",
        "id": "cpd12024",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "(S)-2-Haloacid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:5.56",
        "pkb": "",
        "smiles": "C(=O)(C(*)*)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-N-Hydromicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-N-Hydromicin",
            "KEGG: C02109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12025",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "1-N-Hydromicin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dioxo acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dioxo acid",
            "KEGG: C02111"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4HO4R2",
        "id": "cpd12026",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "2,4-Dioxo acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:11.68;1:7:2.96",
        "pkb": "1:4:-9.69;1:9:-7.46",
        "smiles": "[1*]C(C([2*])=O)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dioxo acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dioxo acid",
            "KEGG: C02118"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H2O4R3",
        "id": "cpd12027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "3,5-Dioxo acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.49;1:3:12.36;1:10:4.29",
        "pkb": "1:4:-7.13;1:11:-7.91",
        "smiles": "*C(=O)C(*)C(=O)C(*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acylpyruvate",
            "KEGG: C02119"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H2O4R",
        "id": "cpd12028",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "3-Acylpyruvate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:8.22;1:7:2.43",
        "pkb": "1:4:-9.85;1:8:-7.51",
        "smiles": "*C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitroanilide",
            "KEGG: C02125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N2O3R",
        "id": "cpd12029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "4-Nitroanilide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.48",
        "pkb": "1:9:-1.73",
        "smiles": "*C(=O)Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phospho-DNA",
        "abstract_compound": null,
        "aliases": null,
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P3R3",
        "id": "cpd12030",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.0,
        "name": "5'-Phospho-DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Acyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl phosphate",
            "KEGG: C02133"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO5PR",
        "id": "cpd12031",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "Acyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.50;1:4:6.49",
        "pkb": "1:7:-5.60",
        "smiles": "*C(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydropeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydropeptide",
            "KEGG: C02144"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5N2O3R2",
        "id": "cpd12032",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Dehydropeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.22;1:11:3.82",
        "pkb": "1:4:-7.15;1:7:2.93",
        "smiles": "*/C=C(/N)C(=O)N[C@@H](*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dialkyl ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: DIALKYLKETONE-CPD; Dialkyl ketone; dialkyl ketone",
            "KEGG: C02146",
            "MetaCyc: DIALKYLKETONE-CPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "COR2",
        "id": "cpd12033",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30.0,
        "name": "Dialkyl ketone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-6.87",
        "smiles": "*C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Divalent metal",
        "abstract_compound": null,
        "aliases": [
            "Name: Divalent metal",
            "KEGG: C02148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12034",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Divalent metal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxypro-Xaa",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxypro-Xaa",
            "KEGG: C02158"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O4R",
        "id": "cpd12035",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Hydroxypro-Xaa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "argtrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arginyl-tRNA; L-Arginyl-tRNA(Arg)",
            "AlgaGEM: S_L_45_Arginyl_45_tRNA_40_Arg_41__c",
            "AraGEM: S_L_45_Arginyl_45_tRNA_40_Arg_41__c",
            "BiGG: argtrna",
            "JP_Creinhardtii_MSB: M_argtrna_c",
            "KEGG: C02163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H41N9O17P2R2",
        "id": "cpd12036",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "L-Arginyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metal chelator",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12037",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Metal chelator",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "N-Acylmuramate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acylmuramate",
            "KEGG: C02173"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15NO8R",
        "id": "cpd12038",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "N-Acylmuramate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.65;1:8:13.10;1:11:11.71;1:18:3.05;1:20:14.70",
        "pkb": "1:4:-4.42;1:8:-3.64;1:11:-4.23;1:16:1.75;1:20:-2.98",
        "smiles": "*C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligophosphate",
            "KEGG: C02174"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO10P3",
        "id": "cpd12039",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Oligophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized donor",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12040",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized donor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Peptidyl amide",
        "abstract_compound": null,
        "aliases": [
            "Name: PEPTIDAMIDE-CPD; Peptidyl amide; peptidyl amide",
            "KEGG: C02179",
            "MetaCyc: PEPTIDAMIDE-CPD"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8N3O2R2",
        "id": "cpd12041",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Peptidyl amide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prolyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Prolyl-peptide",
            "KEGG: C02186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O3R",
        "id": "cpd12042",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Prolyl-peptide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.96;1:12:3.09",
        "pkb": "1:4:9.81;1:6:-3.93",
        "smiles": "*[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-L-lysine; Protein lysine",
            "AlgaGEM: S_Protein_32_lysine_c",
            "BiGG: peplys",
            "KEGG: C02188",
            "iRS1563: M_C02188_c",
            "iRS1597: C02188_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12043",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Protein lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein serine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-serine; Protein serine",
            "KEGG: C02189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12044",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Protein serine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tertiary amine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tertiary amine",
            "KEGG: C02196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "NR3",
        "id": "cpd12045",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Tertiary amine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:4.81",
        "smiles": "*N(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Levan",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5",
        "id": "cpd12046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "beta-D-Levan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "beta-Endorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Endorphin",
            "KEGG: C02210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "beta-Endorphin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA precursor",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA precursor",
            "KEGG: C02211"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd12048",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "tRNA precursor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic amide",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic amide",
            "KEGG: C02244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNOR2",
        "id": "cpd12049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Aliphatic amide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl sulfenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl sulfenate",
            "KEGG: C02245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HORS",
        "id": "cpd12050",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 49.0,
        "name": "Alkyl sulfenate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.55",
        "pkb": "1:2:-2.56",
        "smiles": "*SO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proangiotensin",
        "abstract_compound": null,
        "aliases": [
            "Name: Angiotensinogen; Proangiotensin",
            "KEGG: C02246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12051",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Proangiotensin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apocytochrome c",
        "abstract_compound": null,
        "aliases": [
            "Name: Apocytochrome c",
            "AlgaGEM: S_Apocytochrome_32_c_c",
            "BiGG: apocytc",
            "JP_Creinhardtii_MSB: M_apocytc_h; M_apocytc_m",
            "KEGG: C02248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12N4O4R4S2",
        "id": "cpd12052",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Apocytochrome c",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.28;1:6:14.00;1:11:9.96;2:3:17.28;2:6:14.00;2:11:9.96",
        "pkb": "1:9:1.93;1:10:-7.60;2:9:1.93;2:10:-7.60",
        "smiles": "*NC(=O)[C@H](CS)NC(*)=O.*NC(=O)[C@H](CS)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Artiopeptin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Artiopeptin III",
            "KEGG: C02251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12053",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Artiopeptin III",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arylhydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Arylhydroxamate",
            "KEGG: C02252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2NOR",
        "id": "cpd12054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 33.0,
        "name": "Arylhydroxamate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04",
        "pkb": "1:2:4.76;1:3:-5.33",
        "smiles": "*NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_109",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-cytidine-5'-diphosphate; CDP-acylglycerol",
            "KEGG: C02255",
            "iAO358: cll_109"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H18N3O14P2R",
        "id": "cpd12055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 503.0,
        "name": "CDP-acylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.52;1:14:13.54;1:17:19.22;1:20:1.82;1:24:3.20;1:31:14.18",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.34;1:14:-3.66;1:31:-3.40",
        "smiles": "*C(=O)OC[C@@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cereal D-glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: Cereal D-glucan; D-Glucan; D-glucan",
            "KEGG: C02257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5",
        "id": "cpd12056",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Cereal D-glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagen type X",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen type X",
            "KEGG: C02259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12057",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagen type X",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Depurinated DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Apurinic site in DNA; Depurinated DNA",
            "KEGG: C02270"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O17P3R2",
        "id": "cpd12058",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "Depurinated DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelatin type IV",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelatin type IV",
            "KEGG: C02281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12059",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gelatin type IV",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glntrna",
        "abstract_compound": null,
        "aliases": [
            "Name: Gln-tRNA(Gln); Glutaminyl-tRNA; Glutaminyl-tRNA(Gln); L-Glutaminyl-tRNA(Gln)",
            "AlgaGEM: S_Glutaminyl_45_tRNA_c",
            "AraGEM: S_Glutaminyl_45_tRNA_40_Gln_41__c",
            "BiGG: glntrna",
            "JP_Creinhardtii_MSB: M_glntrna_c",
            "KEGG: C02282"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H36N7O18P2R2",
        "id": "cpd12060",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Gln-tRNA(Gln)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heavy metal ion",
        "abstract_compound": null,
        "aliases": [
            "Name: Heavy metal ion",
            "KEGG: C02285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12061",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Heavy metal ion",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Insulin dithiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Insulin dithiol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12062",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Insulin dithiol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "L-Pro-L-boroPro",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Pro-L-boroPro",
            "KEGG: C02292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12063",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "L-Pro-L-boroPro",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Acylcarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Acylcarnitine",
            "KEGG: C02301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO4R",
        "id": "cpd12064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "O-Acylcarnitine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:3.49",
        "pkb": "1:9:-5.27",
        "smiles": "*C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligoxyloglucan",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligoxyloglucan",
            "KEGG: C02302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oligoxyloglucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidylglycine",
            "KEGG: C02303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9N3O4R2",
        "id": "cpd12066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Peptidylglycine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphorylase a",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphorylase a; [Phosphorylase a]",
            "KEGG: C02307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphorylase a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphorylase b",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphorylase b; [Phosphorylase b]",
            "KEGG: C02308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphorylase b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly(sialoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly(sialoside); alpha-2,8-Linked polymer of sialic acid",
            "KEGG: C04466"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13NO8R3",
        "id": "cpd12069",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Poly(sialoside)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polymannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: (beta-D-Mannuronate)n; Poly(beta-D-mannuronate); Polymannuronate",
            "KEGG: C05144"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O6R2",
        "id": "cpd12070",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Polymannuronate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primary diamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Primary diamine",
            "KEGG: C02311"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH7N2",
        "id": "cpd12071",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Primary diamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein dithiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein dithiol",
            "AlgaGEM: S_Protein_32_dithiol_c",
            "AraGEM: S_Protein_32_dithiol_c",
            "BiGG: protdt",
            "JP_Creinhardtii_MSB: M_protdt_h",
            "KEGG: C02315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N3O3R2S2",
        "id": "cpd12072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Protein dithiol",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.99;1:5:12.21;1:8:9.66;1:14:13.82;1:16:10.26",
        "pkb": "1:10:1.92",
        "smiles": "*NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PyroGlu-His-Xaa",
        "abstract_compound": null,
        "aliases": [
            "Name: PyroGlu-His-Xaa",
            "KEGG: C02317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12073",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "PyroGlu-His-Xaa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R'C(R)S-S(R)CR'",
        "abstract_compound": null,
        "aliases": [
            "Name: R'C(R)S-S(R)CR'",
            "AraCyc: CPD-8529",
            "BrachyCyc: CPD-8529",
            "ChlamyCyc: CPD-8529",
            "KEGG: C02318",
            "MetaCyc: CPD-8529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2R4S2",
        "id": "cpd12074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "R'C(R)S-S(R)CR'",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*C(*)SSC(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-CHOH-CO-CH2OH",
        "abstract_compound": null,
        "aliases": [
            "Name: R-CHOH-CO-CH2OH",
            "KEGG: C02319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5O3R",
        "id": "cpd12075",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "R-CHOH-CO-CH2OH",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.96;1:7:13.78",
        "pkb": "1:4:-8.26;1:5:-2.88;1:7:-3.31",
        "smiles": "*C(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-S-Glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-20939; R-S-Glutathione",
            "AlgaGEM: S_R_45_S_45_Glutathione_c",
            "AraGEM: S_R_45_S_45_Glutathione_c",
            "KEGG: C02320",
            "Maize_C4GEM: S_R_45_S_45_Glutathione_c",
            "MetaCyc: CPD-20939"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O6RS",
        "id": "cpd12076",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "R-S-Glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.41;1:7:11.84;1:10:14.05;1:13:3.22",
        "pkb": "1:15:9.31;1:16:-1.83",
        "smiles": "*SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rubber",
        "abstract_compound": null,
        "aliases": [
            "Name: Rubber; Rubber (all-cis); Rubber particle",
            "KEGG: C02321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8R2",
        "id": "cpd12077",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 70.0,
        "name": "Rubber",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secondary amine",
        "abstract_compound": null,
        "aliases": [
            "Name: Secondary amine",
            "KEGG: C02324"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2NR2",
        "id": "cpd12078",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Secondary amine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:7.10",
        "smiles": "*[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiogalactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiogalactoside",
            "KEGG: C02327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5RS",
        "id": "cpd12079",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Thiogalactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.40;1:8:15.07;1:11:14.46;1:12:12.51",
        "pkb": "1:2:-4.28;1:7:-3.65;1:8:-2.98;1:11:-3.66;1:12:-3.72",
        "smiles": "*S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin A ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Vitamin A ester",
            "KEGG: C02332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29O2R",
        "id": "cpd12080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Vitamin A ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:23:-5.26",
        "smiles": "*C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Xyloside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Xyloside",
            "KEGG: C02337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd12081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-D-Xyloside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.29;1:10:14.83;1:11:13.42",
        "pkb": "1:3:-4.04;1:4:-4.76;1:6:-3.92;1:10:-3.67;1:11:-3.53",
        "smiles": "*O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m7G(5')pppR-RNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-(N7-Methyl 5'-triphosphoguanosine)-(purine-ribonucleotide)-[mRNA]; 5'-(N7-Methyl 5'-triphosphoguanosine)-[mRNA]; m7G(5')pppPur-mRNA; m7G(5')pppR-RNA; m7G(5')pppR-mRNA; mRNA containing an N7-methylguanine cap",
            "KEGG: C02339",
            "iRS1563: M_C02339_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H37N5O29P5R3",
        "id": "cpd12082",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.0,
        "name": "m7G(5')pppR-RNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "'Activated' tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 'Activated' tRNA",
            "KEGG: C02342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12083",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "'Activated' tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Phosphomannan)n",
        "abstract_compound": null,
        "aliases": [
            "Name: (Phosphomannan)n; (Phosphomannan)n+1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O9P",
        "id": "cpd12084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "(Phosphomannan)n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "14bxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4-beta-D-Xylan)n; (1,4-beta-D-Xylan)n+1; 1,4-beta-D-Xylan; Xylan",
            "AraGEM: S_1_44_4_45_beta_45_D_45_Xylan_c",
            "BiGG: 14bxyl",
            "DF_Athaliana: 14-BETA-D-XYLANN",
            "KEGG: C02352; G10512",
            "Maize_C4GEM: S_1_44_4_45_beta_45_D_45_Xylan_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O4R2",
        "id": "cpd12085",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "1,4-beta-D-Xylan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Dephospho-DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Dephospho-DNA",
            "KEGG: C02374",
            "iRS1563: M_C02374_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O13P2R3",
        "id": "cpd12086",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "5'-Dephospho-DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Oxoprolyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Oxoprolyl-tRNA",
            "KEGG: C02377"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28NO18P2R3",
        "id": "cpd12087",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "5-Oxoprolyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxylic ester",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R2",
        "id": "cpd12088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Carboxylic ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cytochrome b-562",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome b-562",
            "KEGG: C02396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12089",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome b-562",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome b-566",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome b-566",
            "KEGG: C02397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12090",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome b-566",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c-553",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c-553",
            "KEGG: C02398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12091",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome c-553",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Xylosylprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Xylosylprotein; D-xylosylprotein; O-beta-D-Xylosylprotein; Protein O-D-xyloside",
            "KEGG: C02399",
            "MetaCyc: CPD-8542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N2O7R2",
        "id": "cpd12092",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "D-Xylosylprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.39;1:5:12.99;1:18:13.59;1:19:12.19;1:20:14.84",
        "pkb": "1:8:-4.53;1:10:1.88;1:18:-3.53;1:19:-3.95;1:20:-3.67",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dialkylarylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dialkylarylamine",
            "KEGG: C02401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5NR2",
        "id": "cpd12093",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 93.0,
        "name": "Dialkylarylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-2.22",
        "smiles": "*N(*)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkanate; Alkane acid; Fatty acid anion",
            "KEGG: C02403"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R",
        "id": "cpd12094",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Alkanate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:6.81",
        "pkb": "",
        "smiles": "*C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fibrinopeptide B",
        "abstract_compound": null,
        "aliases": [
            "Name: Fibrinopeptide B",
            "KEGG: C02404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12095",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fibrinopeptide B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelatin type III",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelatin type III",
            "KEGG: C02408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12097",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gelatin type III",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcMan9(GlcNAc)2",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcMan9(GlcNAc)2",
            "KEGG: C02409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12098",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "GlcMan9(GlcNAc)2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucosylated DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucosylated DNA",
            "KEGG: C02410"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H33O18P2R3",
        "id": "cpd12099",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "Glucosylated DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glytrna",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycyl-tRNA(Gly)",
            "AlgaGEM: S_Glycyl_45_tRNA_40_Gly_41__c",
            "AraGEM: S_Glycyl_45_tRNA_40_Gly_41__c",
            "BiGG: glytrna",
            "JP_Creinhardtii_MSB: M_glytrna_c; M_glytrna_m",
            "KEGG: C02412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27NO17P2R3",
        "id": "cpd12100",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Glycyl-tRNA(Gly)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histone-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Histone-L-lysine; histone-L-lysine",
            "AraCyc: CPD-8578",
            "BrachyCyc: CPD-8578",
            "ChlamyCyc: CPD-8578",
            "KEGG: C02415",
            "MetaCyc: CPD-8578"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12101",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Histone-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arginine ester",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arginine ester",
            "KEGG: C02424"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H15N4O2R",
        "id": "cpd12103",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "L-Arginine ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-0.36;1:11:11.57;1:12:-6.82;1:13:7.11",
        "smiles": "*OC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Leucyl-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Leucyl-protein",
            "KEGG: C02429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17N3O4R2",
        "id": "cpd12104",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "L-Leucyl-protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mettrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Methionyl-tRNA; L-Methionyl-tRNA (Met); L-Methionyl-tRNA(Met)",
            "AlgaGEM: S_L_45_Methionyl_45_tRNA_c",
            "AraGEM: S_L_45_Methionyl_45_tRNA_40_Met_41__c",
            "BiGG: mettrna",
            "JP_Creinhardtii_MSB: M_mettrna_c",
            "KEGG: C02430"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N6O17P2R2S",
        "id": "cpd12105",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "L-Methionyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Long-chain ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Long-chain ester",
            "KEGG: C02434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O2R2",
        "id": "cpd12106",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Long-chain ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-5.23",
        "smiles": "*COC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylated amine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylated amine; a methylated amine",
            "AraCyc: A-METHYLATED-AMINE",
            "CornCyc: A-METHYLATED-AMINE",
            "KEGG: C02436",
            "MaizeCyc: A-METHYLATED-AMINE",
            "MetaCyc: A-METHYLATED-AMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH5NR",
        "id": "cpd12107",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 31.0,
        "name": "Methylated amine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:8.72",
        "smiles": "*[NH2+]C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparamine; N-Desulfoheparin; N-desulfoheparin; heparamine",
            "KEGG: C02440",
            "MetaCyc: N-DESULFOHEPARIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17NO17R2S2",
        "id": "cpd12108",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "Heparamine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.35;1:17:12.86;1:21:-2.50;1:24:13.53;1:32:-1.91",
        "pkb": "1:17:-3.69;1:18:-4.27;1:24:-3.51;1:25:8.48",
        "smiles": "*O[C@H]1[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H](O*)[C@H]([NH3+])[C@H]2O)O[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Alkylglycerone",
        "abstract_compound": null,
        "aliases": [
            "Name: O-ALKYLGLYCERONE; O-Alkylglycerone; O-alkylglycerone",
            "KEGG: C02446",
            "MetaCyc: O-ALKYLGLYCERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5O3R",
        "id": "cpd12109",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "O-Alkylglycerone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.81",
        "pkb": "1:1:-4.26;1:5:-8.44;1:6:-3.32",
        "smiles": "*OCC(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methylated RNA",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Methylated RNA",
            "KEGG: C02447"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N4O17P2R2",
        "id": "cpd12110",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 672.0,
        "name": "O-Methylated RNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphorhodopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphorhodopsin",
            "KEGG: C02456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12111",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphorhodopsin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein Cys-Cys",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein Cys-Cys",
            "KEGG: C02461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N3O3R2S2",
        "id": "cpd12112",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Protein Cys-Cys",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.99;1:5:12.21;1:13:10.26;1:14:9.66;1:15:13.82",
        "pkb": "1:9:1.92",
        "smiles": "*NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Glu(-Cys)]n-Gly",
        "abstract_compound": null,
        "aliases": [
            "Name: (gamma-Glutamylcysteine)n-glycine; Poly(gamma-glutamylcysteine)glycine; [Glu(-Cys)]n-Gly",
            "KEGG: C02471"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N3O6S",
        "id": "cpd12113",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "[Glu(-Cys)]n-Gly",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Fucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Fucoside",
            "KEGG: C02472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd12114",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "alpha-D-Fucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.27;1:10:14.76;1:12:13.29",
        "pkb": "1:3:-4.85;1:4:-4.05;1:6:-3.92;1:10:-3.68;1:12:-3.61",
        "smiles": "*O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Larab",
        "abstract_compound": null,
        "aliases": [
            "Name: Arabinan; alpha-L-Araban; alpha-L-Arabinan",
            "BiGG: Larab",
            "KEGG: C02474; G00502",
            "iYO844: Larab"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O12R2",
        "id": "cpd12115",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Arabinan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Fucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Fucoside; alpha-L-fucoside",
            "AraCyc: AN-ALPHA-L-FUCOSIDE",
            "BrachyCyc: AN-ALPHA-L-FUCOSIDE",
            "CornCyc: AN-ALPHA-L-FUCOSIDE",
            "KEGG: C02475",
            "MetaCyc: AN-ALPHA-L-FUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd12116",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "alpha-L-Fucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.27;1:10:14.76;1:12:13.29",
        "pkb": "1:3:-4.85;1:4:-4.05;1:6:-3.92;1:10:-3.68;1:12:-3.61",
        "smiles": "*O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Mannoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Mannoside",
            "KEGG: C02478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12117",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Mannoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-Hydroxyacid",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Hydroxyacid; (R)-2-Hydroxycarboxylate; D-2-hydroxyacids",
            "KEGG: C02489",
            "MetaCyc: D-2-hydroxyacids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd12118",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "(R)-2-Hydroxyacid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.68;1:5:15.68",
        "pkb": "1:5:-3.11",
        "smiles": "*[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-beta-D-Glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-beta-D-Glucan",
            "KEGG: C02490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12119",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "1,2-beta-D-Glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-beta-D-Mannan",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-beta-D-Mannan",
            "AlgaGEM: S_1_44_4_45_beta_45_D_45_Mannan_c",
            "AraGEM: S_1_44_4_45_beta_45_D_45_Mannan_c",
            "KEGG: C02492",
            "Maize_C4GEM: S_1_44_4_45_beta_45_D_45_Mannan_c",
            "iRS1597: C02492_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd12120",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "1,4-beta-D-Mannan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16BDglcn",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-beta-D-Glucan",
            "BiGG: 16BDglcn",
            "KEGG: C02493",
            "iMM904: 16BDglcn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd12121",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "1,6-beta-D-Glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Iron ferredoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Iron ferredoxin",
            "KEGG: C02503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12122",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Iron ferredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-Hydroxysteroid",
            "KEGG: C02506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O4",
        "id": "cpd12123",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "21-Hydroxysteroid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5S-rRNA precursor",
        "abstract_compound": null,
        "aliases": [
            "Name: 5S-rRNA precursor",
            "KEGG: C02521"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd12124",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "5S-rRNA precursor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic alcohol",
            "KEGG: C02525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd12125",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "Aliphatic alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagen type VII",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen type VII",
            "KEGG: C02531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12126",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagen type VII",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dialkyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dialkyl phosphate; a DNA without Sp methyl phosphotriester",
            "KEGG: C02534",
            "MetaCyc: CPD-19185"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4PR2",
        "id": "cpd12127",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 97.0,
        "name": "Dialkyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.55",
        "pkb": "",
        "smiles": "*OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichyl palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichyl palmitate; dolichyl palmitate",
            "KEGG: C02536",
            "MetaCyc: CPD-8189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H74O2",
        "id": "cpd12128",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "Dolichyl palmitate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycogen synthase",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycogen synthase",
            "KEGG: C02544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12129",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycogen synthase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycosaminoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycosaminoglycan",
            "KEGG: C02545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12130",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycosaminoglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycyl amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycyl amino acid",
            "KEGG: C02546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7N2O3R",
        "id": "cpd12131",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Glycyl amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.01;1:7:3.08",
        "pkb": "1:1:8.14;1:10:-4.62",
        "smiles": "*[C@H](NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sertrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Seryl-tRNA(Ser)",
            "AlgaGEM: S_L_45_Seryl_45_tRNA_40_Ser_41__c",
            "AraGEM: S_L_45_Seryl_45_tRNA_40_Ser_41__c",
            "BiGG: sertrna",
            "JP_Creinhardtii_MSB: M_sertrna_c",
            "KEGG: C02553"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29NO18P2R3",
        "id": "cpd12132",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "L-Seryl-tRNA(Ser)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "valtrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Valyl-tRNA(Val)",
            "AlgaGEM: S_L_45_Valyl_45_tRNA_40_Val_41__c",
            "AraGEM: S_L_45_Valyl_45_tRNA_40_Val_41__c",
            "BiGG: valtrna",
            "JP_Creinhardtii_MSB: M_valtrna_c; M_valtrna_h",
            "KEGG: C02554"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N6O17P2R2",
        "id": "cpd12133",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "L-Valyl-tRNA(Val)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercurial reagent",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercurial reagent",
            "KEGG: C02556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12134",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mercurial reagent",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-L-arginine",
            "KEGG: C02562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N4O3R",
        "id": "cpd12135",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "N-Acyl-L-arginine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.89;1:11:16.93",
        "pkb": "1:3:-0.66;1:10:11.59;1:15:1.78",
        "smiles": "*C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-Alkylglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-Alkylglutamine",
            "KEGG: C02568"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N2O3R",
        "id": "cpd12136",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "N5-Alkylglutamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polygalacturonide",
        "abstract_compound": null,
        "aliases": [
            "Name: Polygalacturonide",
            "KEGG: C02579"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O7R2",
        "id": "cpd12137",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Polygalacturonide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primary monoamine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2NR",
        "id": "cpd12138",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 17.0,
        "name": "Primary monoamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Protein disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein disulfide",
            "AlgaGEM: S_Protein_32_disulfide_c",
            "AraGEM: S_Protein_32_disulfide_c",
            "BiGG: protds",
            "JP_Creinhardtii_MSB: M_protds_h",
            "KEGG: C02582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N3O3R2S2",
        "id": "cpd12139",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Protein disulfide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.65;1:5:10.44;1:15:13.45",
        "pkb": "1:6:-5.52;1:10:1.92;1:16:-7.44",
        "smiles": "*NC(=O)[C@H]1CSSC[C@@H](NC(*)=O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-glutamine; Protein glutamine",
            "KEGG: C02583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9N3O3R2",
        "id": "cpd12140",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Protein glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.51;1:9:16.75;1:13:15.55",
        "pkb": "1:8:-6.93;1:11:1.85;1:14:-1.59",
        "smiles": "*NC(=O)[C@H](CCC(N)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Acylglutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Acylglutathione",
            "KEGG: C02589"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N3O7RS",
        "id": "cpd12141",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "S-Acylglutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.90;1:13:3.08;1:19:11.68;1:22:1.77",
        "pkb": "1:8:-1.83;1:12:9.31",
        "smiles": "*C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tripsin inhibitor",
        "abstract_compound": null,
        "aliases": [
            "Name: Tripsin inhibitor",
            "KEGG: C02597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12142",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Tripsin inhibitor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Pyruvate kinase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Pyruvate kinase]",
            "KEGG: C02601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12143",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "[Pyruvate kinase]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Mannoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Mannoside",
            "KEGG: C02603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12144",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-Mannoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-Rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-Rhamnoside",
            "KEGG: C02605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd12145",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "beta-L-Rhamnoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.27;1:10:14.76;1:12:13.29",
        "pkb": "1:3:-4.85;1:4:-4.05;1:6:-3.92;1:10:-3.68;1:12:-3.61",
        "smiles": "*O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kappa-Carrageenan",
        "abstract_compound": null,
        "aliases": [
            "Name: kappa-Carrageenan",
            "KEGG: C02607"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16O13R3S",
        "id": "cpd12146",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "kappa-Carrageenan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-Hydroxyacid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Hydroxycarboxylate; (S)-2-Hydroxy acid; (S)-2-Hydroxyacid; (S)-2-Hydroxyalkanoic acid; (S)-2-Hydroxycarboxylic acid; L-2-hydroxyacids",
            "KEGG: C02613; C15565",
            "MetaCyc: L-2-hydroxyacids",
            "iRS1563: M_C02613_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd12147",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "(S)-2-Hydroxyacid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.68;1:5:15.68",
        "pkb": "1:5:-3.11",
        "smiles": "*[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-alpha-D-Glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-alpha-D-Glucan; 1,3-alpha-Glucan; [alpha-D-Glucosyl-(1,3)]n; [alpha-D-Glucosyl-(1,3)]n+1",
            "KEGG: C02616; G10492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5R2",
        "id": "cpd12148",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "1,3-alpha-D-Glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dialkylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dialkylglycine; 2,2-dialkylglycine; CPD-50",
            "KEGG: C02623",
            "MetaCyc: CPD-50"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3NO2R2",
        "id": "cpd12149",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "2,2-Dialkylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.31",
        "pkb": "1:3:12.87",
        "smiles": "*C(*)([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Substituted dCMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Substituted dCMP",
            "KEGG: C02654"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O7PR",
        "id": "cpd12150",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "5-Substituted dCMP",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.99;1:17:19.21;1:19:1.19;1:20:6.27",
        "pkb": "1:3:-4.76;1:9:4.39;1:13:-3.24",
        "smiles": "*c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobra toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobra toxin; Cobra venom factor",
            "KEGG: C02664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12151",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cobra toxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagen alpha1(I)",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagen alpha1(I)",
            "KEGG: C02665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12152",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Collagen alpha1(I)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cpppg",
        "abstract_compound": null,
        "aliases": [
            "Name: Coproporphyrinogen",
            "KEGG: C02667",
            "iIN800: cpppg"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H44N4O8",
        "id": "cpd12153",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coproporphyrinogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cysteine thioether",
        "abstract_compound": null,
        "aliases": [
            "Name: Cysteine thioether"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NO3RS",
        "id": "cpd12154",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Cysteine thioether",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "D-Glutamyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glutamyl-peptide; gamma-D-Glutamyl-peptide",
            "KEGG: C02671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9N2O3R",
        "id": "cpd12155",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "D-Glutamyl-peptide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.31;1:10:1.51",
        "pkb": "1:2:9.31;1:8:-3.53",
        "smiles": "*NC(=O)CC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Hexose phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Hexose phosphate",
            "KEGG: C02672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12156",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Hexose phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome c3",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome c3",
            "KEGG: C02682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12157",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferricytochrome c3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrileghemoglobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrileghemoglobin; ferrileghemoglobin",
            "AraCyc: CPD-10494",
            "BrachyCyc: CPD-10494",
            "CornCyc: CPD-10494",
            "KEGG: C02683",
            "MetaCyc: CPD-10494"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36FeN4O2",
        "id": "cpd12158",
        "inchikey": "VIJMEYIOPTVQKA-PVPKHRJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferrileghemoglobin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.66;1:11:18.79",
        "pkb": "1:41:-7.58;1:42:-6.98",
        "smiles": "C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe+3]35n6c(c(C)c(CCC(C)=O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(C)=O)=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome c3",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome c3; Reduced cytochrome c3",
            "KEGG: C02684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12159",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferrocytochrome c3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferroleghemoglobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferroleghemoglobin; ferroleghemoglobin",
            "AraCyc: CPD-10495",
            "BrachyCyc: CPD-10495",
            "CornCyc: CPD-10495",
            "KEGG: C02685",
            "MetaCyc: CPD-10495"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36FeN4O2",
        "id": "cpd12160",
        "inchikey": "MUZOOLFYNBCEIQ-PVPKHRJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferroleghemoglobin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.66;1:11:18.79",
        "pkb": "1:41:-7.58;1:42:-6.98",
        "smiles": "C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe+2]35n6c(c(C)c(CCC(C)=O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(C)=O)=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucosylglycogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucosylglycogenin",
            "KEGG: C02687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20N2O8R2",
        "id": "cpd12161",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "alpha-D-Glucosylglycogenin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.44;1:6:12.90;1:25:14.43;1:26:13.43;1:27:12.15;1:28:15.02",
        "pkb": "1:12:1.94;1:25:-3.68;1:26:-3.65;1:27:-3.95;1:28:-2.98",
        "smiles": "*NC(=O)[C@H](Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycosphingolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycosphingolipid",
            "KEGG: C02690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12162",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycosphingolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isomaltosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Isomaltosaccharide; Isomaltotri-itol; O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose; O-alpha-D-glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose; alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-D-glucose; isomaltosaccharide; isomaltotri-itol; isomaltotriose",
            "KEGG: C02695",
            "MetaCyc: CPD-13351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd12163",
        "inchikey": "FBJQEBRMDXPWNX-FYHZSNTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Isomaltosaccharide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.93;1:12:13.00;1:13:15.04;1:20:14.46;1:23:13.50;1:24:12.45",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-3.99;1:20:-3.65;1:22:-4.60;1:23:-3.68;1:24:-3.92",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Prolyl-tRNA(Pro)",
            "AlgaGEM: S_L_45_Prolyl_45_tRNA_40_Pro_41__c",
            "AraGEM: S_L_45_Prolyl_45_tRNA_40_Pro_41__c",
            "BiGG: protrna",
            "JP_Creinhardtii_MSB: M_protrna_c",
            "KEGG: C02702"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31NO17P2R3",
        "id": "cpd12164",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "L-Prolyl-tRNA(Pro)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myelin proteolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Myelin proteolipid",
            "KEGG: C02706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12165",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Myelin proteolipid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myosin heavy chain",
        "abstract_compound": null,
        "aliases": [
            "Name: Myosin heavy chain",
            "KEGG: C02707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N2O3R2",
        "id": "cpd12166",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Myosin heavy chain",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.42;1:3:16.58;1:8:14.72",
        "pkb": "1:6:-8.06;1:8:-2.94;1:10:1.78",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phosphoprotamine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phosphoprotamine",
            "KEGG: C02729",
            "iRS1563: M_C02729_c",
            "iRS1597: C02729_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12167",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "O-Phosphoprotamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide tryptophan",
            "KEGG: C02732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11N3O2R2",
        "id": "cpd12168",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Peptide tryptophan",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.95;1:5:13.46;1:13:16.06",
        "pkb": "1:6:-7.18;1:10:1.94",
        "smiles": "*NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidyl-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-L-alanine",
            "KEGG: C02733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O2R2",
        "id": "cpd12169",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Peptidyl-L-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphatidyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidyl ester",
            "KEGG: C02736"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5O8PR3",
        "id": "cpd12170",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Phosphatidyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.72",
        "pkb": "1:13:-5.57;1:16:-4.96",
        "smiles": "*OP(=O)([O-])OCC(COC(*)=O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-cysteine; Protein-L-cysteine",
            "ChlamyCyc: Protein-L-cysteine",
            "KEGG: C02743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O2R2S",
        "id": "cpd12172",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "Protein L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.28;1:5:14.00;1:8:9.96",
        "pkb": "1:6:-7.60;1:11:1.93",
        "smiles": "*NC(=O)[C@H](CS)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced flavodoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced flavodoxin",
            "KEGG: C02745",
            "TS_Athaliana: met1100_c; met1100_g; met1100_m; met1100_p; met1100_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12173",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced flavodoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Alkyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Alkyl-L-cysteine",
            "KEGG: C02749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2RS",
        "id": "cpd12174",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "S-Alkyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.92",
        "pkb": "1:8:9.22",
        "smiles": "*SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yeast cytochrome c",
        "abstract_compound": null,
        "aliases": [
            "Name: Yeast cytochrome c",
            "KEGG: C02754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12175",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Yeast cytochrome c",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Glu(-Cys)]n+1-Gly",
        "abstract_compound": null,
        "aliases": [
            "Name: [Glu(-Cys)]n+1-Gly",
            "KEGG: C02755"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H27N5O10S2",
        "id": "cpd12176",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "[Glu(-Cys)]n+1-Gly",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Xanthine oxidase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Xanthine oxidase]",
            "KEGG: C02756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12177",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Xanthine oxidase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Rhamnoside",
            "KEGG: C02757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd12178",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "alpha-L-Rhamnoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.27;1:10:14.76;1:12:13.29",
        "pkb": "1:3:-4.85;1:4:-4.05;1:6:-3.92;1:10:-3.68;1:12:-3.61",
        "smiles": "*O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-MSH",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Intermedin; alpha-MSH; alpha-Melanocyte-stimulating hormone; alpha-Melanotropin",
            "KEGG: C02758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12179",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-MSH",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-Arabinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-Arabinoside",
            "KEGG: C02761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd12180",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-L-Arabinoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.29;1:10:14.83;1:11:13.42",
        "pkb": "1:3:-4.04;1:4:-4.76;1:6:-3.92;1:10:-3.67;1:11:-3.53",
        "smiles": "*O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Limit dextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Limit dextrin",
            "KEGG: C02762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O10R2",
        "id": "cpd12181",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "beta-Limit dextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA pseudouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA pseudouridine",
            "BrachyCyc: CPD-8537",
            "ChlamyCyc: CPD-8537",
            "KEGG: C02764",
            "RiceCyc: CPD-8537",
            "SorghumCyc: CPD-8537"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2O21P3R2",
        "id": "cpd12182",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 713.0,
        "name": "tRNA pseudouridine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Glycerophosphate)n",
        "abstract_compound": null,
        "aliases": [
            "Name: (Glycerophosphate)n; (Glycerophosphate)n+1; (glycerophosphate)n; (glycerophosphate)n+1; Poly(glycerol phosphate); poly (glycerol phosphate)",
            "KEGG: C02768",
            "MetaCyc: GLYCEROPHOSPHATEN1",
            "PlantCyc: GLYCEROPHOSPHATEN1"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18O16P3R",
        "id": "cpd12183",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "(Glycerophosphate)n",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.57;1:6:13.97;1:9:2.04;1:15:13.37;1:18:1.35;1:19:6.53",
        "pkb": "1:1:-2.97;1:6:-3.39;1:15:-3.41",
        "smiles": "*OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-sn-glycerol; 1-O-Alkyl-sn-glycerol; 1-O-alkyl-sn-glycerol; 1-alkyl-sn-glycerol",
            "KEGG: C02773",
            "MetaCyc: 1-ALKYL-SN-GLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7O3R",
        "id": "cpd12184",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "1-Alkyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.58;1:7:13.71",
        "pkb": "1:2:-4.24;1:6:-2.97;1:7:-3.34",
        "smiles": "*OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Lysophosphatidate",
        "abstract_compound": null,
        "aliases": null,
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12O10PR2",
        "id": "cpd12185",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "2-Lysophosphatidate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3'-Extranucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Extranucleotides",
            "KEGG: C02789"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd12186",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "3'-Extranucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Hydroxyflavonoid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Hydroxyflavonoid",
            "KEGG: C02790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10O3",
        "id": "cpd12187",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "3'-Hydroxyflavonoid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacterial cell wall",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacterial cell wall",
            "KEGG: C02813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12188",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Bacterial cell wall",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C4b-binding protein",
        "abstract_compound": null,
        "aliases": [
            "Name: C4b-binding protein",
            "KEGG: C02815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12189",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C4b-binding protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calmodulin L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Calmodulin L-lysine",
            "KEGG: C02816"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12190",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Calmodulin L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement factor B",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement factor B",
            "KEGG: C02820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12191",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement factor B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dipeptide (Xaa-Pro)",
        "abstract_compound": null,
        "aliases": [
            "Name: Dipeptide (Xaa-Pro)",
            "KEGG: C02830"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O3R",
        "id": "cpd12192",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Dipeptide (Xaa-Pro)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparin-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparin-glucosamine",
            "KEGG: C02834"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H48N3O42R2S5",
        "id": "cpd12193",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1338.0,
        "name": "Heparin-glucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tyrtrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Tyrosyl-tRNA(Tyr)",
            "AlgaGEM: S_L_45_Tyrosyl_45_tRNA_40_Tyr_41__c",
            "AraGEM: S_L_45_Tyrosyl_45_tRNA_40_Tyr_41__c",
            "BiGG: tyrtrna",
            "JP_Creinhardtii_MSB: M_tyrtrna_c",
            "KEGG: C02839"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H37N6O18P2R2",
        "id": "cpd12194",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "L-Tyrosyl-tRNA(Tyr)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linear DNA duplexes",
        "abstract_compound": null,
        "aliases": [
            "Name: Linear DNA duplexes",
            "KEGG: C02840"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H46O26P4R6",
        "id": "cpd12195",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 952.0,
        "name": "Linear DNA duplexes",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lcacylcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Long-chain acyl-CoA",
            "KEGG: C02843",
            "iIN800: lcacylcoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H36N7O17P3S",
        "id": "cpd12196",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "Long-chain acyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl amino acid",
            "KEGG: C02847"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NO3R",
        "id": "cpd12197",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "N-Acetyl amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.33;1:6:3.39",
        "pkb": "1:9:-1.80",
        "smiles": "*C(NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosaminide",
            "KEGG: C02848"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd12198",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-D-galactosaminide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.79;1:8:14.20;1:12:12.93;1:16:14.87",
        "pkb": "1:5:-4.97;1:6:-4.16;1:8:-3.52;1:12:-3.63;1:14:-1.57;1:16:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-L-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-L-amino acid; N-Acylated-Aromatic-Amino-Acids",
            "KEGG: C02850",
            "MetaCyc: N-Acylated-Aliphatic-Amino-Acids; N-Acylated-Aromatic-Amino-Acids",
            "iRS1563: M_C02850_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2NO3R2",
        "id": "cpd12199",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "N-Acyl-L-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.81;1:6:3.92",
        "pkb": "1:8:2.37",
        "smiles": "*C(=O)N[C@@H](*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-L-citrulline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-L-citrulline",
            "KEGG: C02851"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N3O4R",
        "id": "cpd12200",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "N-Acyl-L-citrulline",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.75;1:7:3.19;1:9:14.45",
        "pkb": "1:12:-1.73;1:15:1.80",
        "smiles": "*C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Formyl amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl amino acid",
            "KEGG: C02853"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3NO3R",
        "id": "cpd12201",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "N-Formyl amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.54;1:6:3.36",
        "pkb": "1:8:-1.29",
        "smiles": "*C(NC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3'-Acetylkanamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N3'-Acetylkanamycin",
            "KEGG: C02857"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N3O11R2",
        "id": "cpd12202",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "N3'-Acetylkanamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.30;1:24:14.37;1:27:12.91;1:28:13.74;1:33:12.43;1:34:14.93",
        "pkb": "1:8:-3.63;1:15:9.18;1:24:-3.43;1:27:-3.78;1:28:-3.56;1:32:8.57;1:33:-3.48;1:34:-2.98",
        "smiles": "*C[C@H]1O[C@H](O[C@@H]2[C@@H](NC(C)=O)C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H]([NH3+])[C@@H]3O)[C@H]2O)[C@H](*)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-Acyl-L-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-Acyl-L-ornithine",
            "KEGG: C02858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N2O3R",
        "id": "cpd12203",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "N5-Acyl-L-ornithine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.09;1:9:1.55",
        "pkb": "1:6:9.23;1:11:2.24",
        "smiles": "*C(=O)NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Alkylaminopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Alkylaminopurine",
            "KEGG: C02860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4N5R",
        "id": "cpd12204",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "N6-Alkylaminopurine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.03;1:8:16.17",
        "pkb": "1:4:-0.50;1:6:-8.12;1:7:4.32;1:8:-9.14",
        "smiles": "*Nc1ncnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-D-Mannosylprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: O-D-Mannosylprotein",
            "KEGG: C02863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N2O8R2",
        "id": "cpd12205",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "O-D-Mannosylprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.15;1:10:14.44;1:12:13.46;1:14:16.40;1:15:12.90;1:22:15.04",
        "pkb": "1:6:-3.95;1:10:-3.68;1:12:-3.65;1:19:1.88;1:22:-2.98",
        "smiles": "*NC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligoribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligoribonucleotide",
            "KEGG: C02867"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd12206",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "Oligoribonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized flavodoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized flavodoxin",
            "KEGG: C02869",
            "TS_Athaliana: met1026_c; met1026_g; met1026_m; met1026_p; met1026_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12207",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized flavodoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide L-aspartate; [Ribosomal protein S12]-L-aspartate",
            "KEGG: C02871; C20756",
            "iRS1563: M_C02871_c",
            "iRS1597: C02871_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5N2O4R2",
        "id": "cpd12208",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Peptide L-aspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.48;1:7:3.75;1:9:16.78",
        "pkb": "1:12:1.93;1:13:-7.61",
        "smiles": "*NC(=O)[C@H](CC(=O)[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(Lys-, Arg-)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(Lys-, Arg-)",
            "KEGG: C02873"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17N4O4R2",
        "id": "cpd12210",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Peptide(Lys-, Arg-)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protoaphin aglucone",
        "abstract_compound": null,
        "aliases": [
            "Name: Protoaphin aglucone; Protoaphin aglycone; protoaphin aglucone",
            "KEGG: C02879",
            "MetaCyc: PROTOAPHIN-AGLUCONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -283.09,
        "deltagerr": 5.03,
        "formula": "C30H27O11",
        "id": "cpd12211",
        "inchikey": "KLZOEWZFKUESNU-UYFDZFGUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "Protoaphin aglucone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.13;1:21:13.75;1:24:6.97;1:32:8.58;1:33:9.19;1:39:10.09;1:40:7.76",
        "pkb": "1:16:-3.52;1:21:-3.50;1:24:-5.35;1:32:-6.66;1:33:-6.25;1:36:-4.22;1:39:-6.09;1:40:-6.77",
        "smiles": "C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc([O-])c(-c3c4c(c(O)c5c(O)cc(O)cc35)[C@@H](C)O[C@H](C)[C@H]4O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PyroGlu-His-Xaa-Gly",
        "abstract_compound": null,
        "aliases": [
            "Name: PyroGlu-His-Xaa-Gly",
            "KEGG: C02881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12212",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "PyroGlu-His-Xaa-Gly",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Aryl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: RS-CH2-CH(NH3+)COO-; S-Aryl-L-cysteine",
            "KEGG: C02882",
            "MetaCyc: CPD-42"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O2RS",
        "id": "cpd12213",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "S-Aryl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.92",
        "pkb": "1:1:9.22",
        "smiles": "*SCC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Alkyl thiosulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: S-ALKYL-THIOSULFATE; S-Alkyl thiosulfate; S-alkyl thiosulfate",
            "KEGG: C02885",
            "MetaCyc: S-ALKYL-THIOSULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O3RS2",
        "id": "cpd12214",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "S-Alkyl thiosulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-1.16",
        "pkb": "",
        "smiles": "*SS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,omega-Diamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,omega-Diamine",
            "KEGG: C02896"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H14N2",
        "id": "cpd12215",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "alpha,omega-Diamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Arabinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Arabinoside",
            "KEGG: C02897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd12216",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-D-Arabinoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.29;1:10:14.83;1:11:13.42",
        "pkb": "1:3:-4.04;1:4:-4.76;1:6:-3.92;1:10:-3.67;1:11:-3.53",
        "smiles": "*O[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Macroglobulin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Macroglobulin",
            "KEGG: C02898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12217",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-Macroglobulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: BETA-D-GALACTOSYL-R; beta-D-Galactosyl-R",
            "BrachyCyc: BETA-D-GALACTOSYL-R",
            "KEGG: C02900",
            "MaizeCyc: BETA-D-GALACTOSYL-R",
            "RiceCyc: BETA-D-GALACTOSYL-R",
            "SorghumCyc: BETA-D-GALACTOSYL-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12218",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Galactosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-Aminoaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-Aminoaldehyde",
            "KEGG: C02903"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10NO",
        "id": "cpd12219",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "omega-Aminoaldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA(Asp)-queuosine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Asp)-queuosine",
            "KEGG: C02905"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H52N5O31P4R4",
        "id": "cpd12220",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1189.0,
        "name": "tRNA(Asp)-queuosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy carboxylate; 2-Hydroxy-Fatty-Acids",
            "KEGG: C02929",
            "MetaCyc: 2-Hydroxy-Fatty-Acids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd12221",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "2-Hydroxy carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.68;1:5:15.68",
        "pkb": "1:5:-3.11",
        "smiles": "*C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dna5mtc",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylcytosine (in DNA); DNA 5-methylcytosine; DNA containing 5-methylcytosine",
            "AlgaGEM: S_DNA_32_5_45_methylcytosine_c",
            "AraGEM: S_DNA_32_5_45_methylcytosine_c",
            "BiGG: dna5mtc",
            "JP_Creinhardtii_MSB: M_dna5mtc_n",
            "KEGG: C02967"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28N3O17P3R2",
        "id": "cpd12223",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 678.0,
        "name": "DNA 5-methylcytosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "De-esterified pectin",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H32O25",
        "id": "cpd12224",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 722.0,
        "name": "De-esterified pectin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dhlpro",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrolipolprotein; Dihydrolipoylprotein; [H Protein]-dihydrolipoyllysine; [Protein]-dihydrolipoyllysine",
            "AlgaGEM: S_Dihydrolipoylprotein_c",
            "AraGEM: S_Dihydrolipoylprotein_c",
            "BiGG: dhlpro",
            "JP_Creinhardtii_MSB: M_dhlpro_m",
            "KEGG: C02972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NORS2",
        "id": "cpd12225",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Dihydrolipolprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.82;1:11:12.99;1:13:10.45",
        "pkb": "1:10:-3.16",
        "smiles": "*NC(=O)CCCCC(S)CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asptrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Aspartyl-tRNA(Asp)",
            "AlgaGEM: S_L_45_Aspartyl_45_tRNA_40_Asp_41__c",
            "AraGEM: S_L_45_Aspartyl_45_tRNA_40_Asp_41__c",
            "BiGG: asptrna",
            "JP_Creinhardtii_MSB: M_asptrna_m",
            "KEGG: C02984"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28NO19P2R3",
        "id": "cpd12226",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "L-Aspartyl-tRNA(Asp)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutamyl-tRNA(Glu); L-Glutamyl-tRNA-Glu",
            "AlgaGEM: S_L_45_Glutamyl_45_tRNA_40_Glu_41__c",
            "AraGEM: S_L_45_Glutamyl_45_tRNA_40_Glu_41__c",
            "BiGG: glutrna",
            "JP_Creinhardtii_MSB: M_glutrna_c; M_glutrna_h",
            "KEGG: C02987"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34N6O19P2R2",
        "id": "cpd12227",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "L-Glutamyl-tRNA-Glu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "histrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Histidyl-tRNA(His)",
            "AlgaGEM: S_L_45_Histidyl_45_tRNA_40_His_41__c",
            "AraGEM: S_L_45_Histidyl_45_tRNA_40_His_41__c",
            "BiGG: histrna",
            "JP_Creinhardtii_MSB: M_histrna_c",
            "KEGG: C02988"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31N3O17P2R3",
        "id": "cpd12228",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "L-Histidyl-tRNA(His)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thrtrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Threonyl-tRNA(Thr)",
            "AlgaGEM: S_L_45_Threonyl_45_tRNA_40_Thr_41__c",
            "AraGEM: S_L_45_Threonyl_45_tRNA_40_Thr_41__c",
            "BiGG: thrtrna",
            "JP_Creinhardtii_MSB: M_thrtrna_c; M_thrtrna_m",
            "KEGG: C02992"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H31NO18P2R3",
        "id": "cpd12229",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "L-Threonyl-tRNA(Thr)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-D-glucosamine",
            "KEGG: C03000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO6R",
        "id": "cpd12230",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "N-Acyl-D-glucosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.85;1:6:14.25;1:8:11.71;1:10:12.97;1:12:14.90",
        "pkb": "1:6:-3.52;1:7:-4.55;1:8:-4.23;1:10:-3.63;1:12:-2.98;1:15:1.77",
        "smiles": "*C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apep",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalpha-Acetylpeptide",
            "BiGG: apep",
            "KEGG: C03011",
            "iIN800: apep",
            "iMM904: apep",
            "iND750: apep"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N2O4R2",
        "id": "cpd12231",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Nalpha-Acetylpeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside phosphate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O7PR",
        "id": "cpd12232",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Nucleoside phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "O-Phosphotropomyosin",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phosphotropomyosin; Phosphorylated tropomyosin; Tropomyosin phosphoserine",
            "KEGG: C03016"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd12233",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "O-Phosphotropomyosin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligoglycosylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8556; Oligoglycosylglucose; oligoglycosylglucose",
            "KEGG: C03018",
            "MetaCyc: CPD-8556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12234",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Oligoglycosylglucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-asparagine; Protein asparagine",
            "AlgaGEM: S_Protein_32_asparagine_c",
            "AraGEM: S_Protein_32_asparagine_c",
            "KEGG: C03021",
            "Maize_C4GEM: S_Protein_32_asparagine_c",
            "iRS1563: M_C03021_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7N3O3R2",
        "id": "cpd12235",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Protein asparagine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.75;1:5:13.48;1:10:15.52",
        "pkb": "1:6:-7.79;1:11:-2.60;1:12:1.93",
        "smiles": "*NC(=O)[C@H](CC(N)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein L-citrulline",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-citrulline",
            "KEGG: C03022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12N4O3R2",
        "id": "cpd12236",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Protein L-citrulline",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.46;1:7:14.56;1:12:16.73",
        "pkb": "1:11:-6.59;1:14:1.85;1:16:-1.73",
        "smiles": "*NC(=O)[C@H](CCCNC(N)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide-L-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide-L-methionine",
            "KEGG: C03023",
            "iRS1563: M_C03023_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N2O2R2S",
        "id": "cpd12237",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Peptide-L-methionine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.10;1:5:13.80",
        "pkb": "1:6:-6.92;1:10:1.85",
        "smiles": "*NC(=O)[C@H](CCSC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced flavoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced flavoprotein",
            "AraGEM: S_Reduced_32_flavoprotein_c",
            "KEGG: C03024",
            "iRS1563: M_C03024_c",
            "iRS1597: C03024_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12238",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced flavoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced plastocyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced plastocyanin",
            "KEGG: C03025",
            "iRS1563: M_C03025_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd12239",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced plastocyanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Transferrin[Fe(II)]2",
        "abstract_compound": null,
        "aliases": [
            "Name: Transferrin[Fe(II)]2",
            "BiGG: tfenfe2",
            "JP_Creinhardtii_MSB: M_tfenfe2_h",
            "KEGG: C03029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12240",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Transferrin[Fe(II)]2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucuronide; O-beta-D-Glucuronoside; O-beta-D-glucuronoside; beta-D-Glucuronide; beta-D-Glucuronoside",
            "AlgaGEM: S_beta_45_D_45_Glucuronoside_c",
            "KEGG: C03033"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O7R",
        "id": "cpd12241",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.81;1:6:13.29;1:9:14.77;1:10:12.27;1:13:2.84",
        "pkb": "1:2:-4.89;1:6:-3.73;1:8:-4.09;1:9:-3.69;1:10:-3.92",
        "smiles": "*O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Bisdechlorogeodin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Bisdechlorogeodin; (+)-bisdechlorogeodin; methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate",
            "KEGG: C03036",
            "MetaCyc: CPD-1901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -180.22,
        "deltagerr": 3.81,
        "formula": "C17H14O7",
        "id": "cpd12242",
        "inchikey": "JCMPRFCVZKOFIT-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(+)-Bisdechlorogeodin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:8.58",
        "pkb": "1:7:-4.63;1:10:-7.06;1:17:-5.33;1:22:-8.81;1:23:-5.47",
        "smiles": "COC(=O)C1=CC(=O)C=C(OC)[C@@]12Oc1cc(C)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Bisdechlorogeodin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Bisdechlorogeodin; (-)-bisdechlorogeodin; methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate",
            "KEGG: C03040",
            "MetaCyc: CPD-1907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -180.22,
        "deltagerr": 3.81,
        "formula": "C17H14O7",
        "id": "cpd12243",
        "inchikey": "JCMPRFCVZKOFIT-QGZVFWFLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(-)-Bisdechlorogeodin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:8.58",
        "pkb": "1:7:-4.63;1:10:-7.06;1:17:-5.33;1:22:-8.81;1:23:-5.47",
        "smiles": "COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc1cc(C)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylhomogentisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylhomogentisate",
            "KEGG: C03061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12244",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Methylhomogentisate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Substituted anilide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Substituted anilide",
            "KEGG: C03083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5NOR2",
        "id": "cpd12245",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "4-Substituted anilide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.18",
        "pkb": "1:9:-1.68",
        "smiles": "*C(=O)Nc1ccc(*)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Acylphosphoinosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Acylphosphoinosine",
            "KEGG: C03085"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N4O9PR",
        "id": "cpd12246",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "5'-Acylphosphoinosine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:15:8.93;1:18:13.98;1:22:1.21",
        "pkb": "1:6:-5.18;1:7:-4.47;1:9:0.47;1:14:-3.85;1:18:-3.67;1:25:-5.79",
        "smiles": "*C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Acylphosphouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Acylphosphouridine",
            "KEGG: C03086"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N4O10PR",
        "id": "cpd12247",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "5'-Acylphosphouridine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.16;1:14:12.46;1:15:9.03;1:19:13.98;1:23:1.13",
        "pkb": "1:7:-4.63;1:9:0.06;1:14:-3.85;1:19:-3.67;1:27:-5.65",
        "smiles": "*C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acylaminoacyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Acylaminoacyl-peptide",
            "KEGG: C03094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12248",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Acylaminoacyl-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor IX",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor IX",
            "KEGG: C03101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12249",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor IX",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor XI",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor XI",
            "KEGG: C03102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12250",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor XI",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c L-lysine",
            "KEGG: C03105"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12251",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Cytochrome c L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosaminoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosaminoglycan",
            "KEGG: C03106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12252",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Galactosaminoglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA N4-methylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA N4-methylcytosine",
            "KEGG: C03110"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28N3O17P3R2",
        "id": "cpd12253",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 678.0,
        "name": "DNA N4-methylcytosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucuronoarabinoxylan",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucuronoarabinoxylan",
            "KEGG: C03119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12254",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glucuronoarabinoxylan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cystrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Cysteinyl-tRNA(Cys)",
            "AlgaGEM: S_L_45_Cysteinyl_45_tRNA_40_Cys_41__c",
            "AraGEM: S_L_45_Cysteinyl_45_tRNA_40_Cys_41__c",
            "BiGG: cystrna",
            "JP_Creinhardtii_MSB: M_cystrna_c",
            "KEGG: C03125"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H33N6O17P2R2S",
        "id": "cpd12255",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "L-Cysteinyl-tRNA(Cys)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iletrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Isoleucyl-tRNA(Ile)",
            "AlgaGEM: S_L_45_Isoleucyl_45_tRNA_40_Ile_41__c",
            "AraGEM: S_L_45_Isoleucyl_45_tRNA_40_Ile_41__c",
            "BiGG: iletrna",
            "JP_Creinhardtii_MSB: M_iletrna_c",
            "KEGG: C03127"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H39N6O17P2R2",
        "id": "cpd12256",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "L-Isoleucyl-tRNA(Ile)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Long-chain acid anion",
        "abstract_compound": null,
        "aliases": [
            "Name: Long-chain acid anion",
            "KEGG: C03129"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O2R",
        "id": "cpd12257",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "Long-chain acid anion",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lower primary alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Lower primary alcohol",
            "KEGG: C03130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd12258",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "Lower primary alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-ACETYL-D-AMINO-ACID; N-Acetyl-D-amino acid; an N-acetyl-D-amino acid",
            "KEGG: C03135",
            "MetaCyc: N-ACETYL-D-AMINO-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NO3R",
        "id": "cpd12259",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "N-Acetyl-D-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.33;1:6:3.39",
        "pkb": "1:9:-1.80",
        "smiles": "*[C@@H](NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylcorticotropin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylcorticotropin",
            "KEGG: C03138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12260",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetylcorticotropin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-L-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Alpha-Methyl-L-Amino-Acids; N-Methyl-L-amino acid",
            "KEGG: C03148",
            "MetaCyc: N-Alpha-Methyl-L-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R",
        "id": "cpd12261",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "N-Methyl-L-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.88",
        "pkb": "1:1:11.85",
        "smiles": "*[C@H]([NH2+]C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Acylated Arg-CH2Cl",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-Acylated Arg-CH2Cl",
            "KEGG: C03151"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15ClN4O2R",
        "id": "cpd12262",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "N2-Acylated Arg-CH2Cl",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.86;1:13:16.95",
        "pkb": "1:3:-0.67;1:11:11.55;1:12:-8.45;1:16:1.79",
        "smiles": "*C(=O)NC(CCCNC(N)=[NH2+])C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phospho-tau-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phospho-tau-protein",
            "KEGG: C03157",
            "iRS1563: M_C03157_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12263",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "O-Phospho-tau-protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized flavoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized flavoprotein",
            "AraGEM: S_Oxidized_32_flavoprotein_c",
            "KEGG: C03161",
            "iRS1563: M_C03161_c",
            "iRS1597: C03161_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12264",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized flavoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized plastocyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: OXIDIZED-PLASTOCYANIN; Oxidized plastocyanin",
            "ChlamyCyc: OXIDIZED-PLASTOCYANIN",
            "KEGG: C03162",
            "RiceCyc: OXIDIZED-PLASTOCYANIN",
            "SorghumCyc: OXIDIZED-PLASTOCYANIN",
            "iRS1563: M_C03162_c"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd12265",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized plastocyanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly(D-galactosamine)",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly(D-galactosamine); Poly-D-galactosamine",
            "KEGG: C03168",
            "MetaCyc: Poly-D-galactosamine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO5R2",
        "id": "cpd12266",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Poly(D-galactosamine)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Transferrin[Fe(III)]2",
        "abstract_compound": null,
        "aliases": [
            "Name: Transferrin[Fe(III)]2",
            "BiGG: tfenfe3",
            "JP_Creinhardtii_MSB: M_tfenfe3_h",
            "KEGG: C03179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12267",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Transferrin[Fe(III)]2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Glycogen-synthase D]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Glycogen-synthase D]",
            "KEGG: C03185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12268",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Glycogen-synthase D]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Glycogen-synthase I]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Glycogen-synthase I]",
            "KEGG: C03186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12269",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Glycogen-synthase I]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-Carboxyacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-Carboxyacyl-CoA",
            "KEGG: C03188"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33N7O19P3S",
        "id": "cpd12270",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 849.0,
        "name": "omega-Carboxyacyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5-L-Glutamyl)-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-L-Glutamyl)-peptide",
            "AlgaGEM: S__40_5_45_L_45_Glutamyl_41__45_peptide_c",
            "AraGEM: S__40_5_45_L_45_Glutamyl_41__45_peptide_c",
            "KEGG: C03193",
            "Maize_C4GEM: S__40_5_45_L_45_Glutamyl_41__45_peptide_c",
            "iRS1563: M_C03193_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N3O6R2",
        "id": "cpd12271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "(5-L-Glutamyl)-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-beta-D-Oligoglucan",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-beta-D-Oligoglucan",
            "KEGG: C03200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd12272",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "1,3-beta-D-Oligoglucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-2-acylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-acylglycerol; 2-Acyl-1-alkyl-sn-glycerol",
            "AlgaGEM: S_1_45_Alkyl_45_2_45_acylglycerol_c",
            "AraGEM: S_1_45_Alkyl_45_2_45_acylglycerol_c",
            "BiGG: ak2g_hs",
            "KEGG: C03201",
            "Maize_C4GEM: S_1_45_Alkyl_45_2_45_acylglycerol_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O4R2",
        "id": "cpd12273",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "1-Alkyl-2-acylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.59",
        "pkb": "1:5:-4.20;1:8:-2.98;1:10:-5.31",
        "smiles": "*OC[C@H](CO)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphodinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphodinucleotide; Diribonucleotide",
            "KEGG: C03236",
            "MetaCyc: Diribonucleotide"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15O13P2R2",
        "id": "cpd12274",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "5'-Phosphodinucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.60;1:15:1.93;1:16:1.13;1:18:6.26;1:24:14.24;1:26:13.21",
        "pkb": "1:3:-4.45;1:9:-3.67;1:22:-3.85;1:24:-3.63;1:26:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])O[C@H]2[C@@H](O)[C@H](*)O[C@@H]2COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP-D-ribosyl-acceptor",
        "abstract_compound": null,
        "aliases": [
            "Name: (ADP-D-ribosyl)n+1-acceptor; (ADP-D-ribosyl)n-acceptor; ADP-D-ribosyl-acceptor",
            "KEGG: C03245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12275",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "ADP-D-ribosyl-acceptor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic hydroxy acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic hydroxy acid",
            "KEGG: C03252"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd12276",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Aliphatic hydroxy acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amino acid(Arg-, Lys-)",
        "abstract_compound": null,
        "aliases": [
            "Name: Amino acid(Arg-, Lys-)",
            "KEGG: C03253"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12277",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Amino acid(Arg-, Lys-)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl dialkyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl dialkyl phosphate",
            "KEGG: C03254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5O4PR2",
        "id": "cpd12278",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Aryl dialkyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-8.58",
        "smiles": "*OP(=O)(O*)Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor IXa",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor IXa",
            "KEGG: C03259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12279",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor IXa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor VII",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor VII",
            "KEGG: C03260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12280",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor VII",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor XII",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor XII",
            "KEGG: C03261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12281",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor XII",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor XIa",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor XIa",
            "KEGG: C03262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12282",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor XIa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inactivated bradykinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Inactivated bradykinin",
            "KEGG: C03278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12283",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Inactivated bradykinin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Killer toxin precursor",
        "abstract_compound": null,
        "aliases": [
            "Name: Killer toxin precursor",
            "KEGG: C03282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12284",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Killer toxin precursor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fmettrna",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formylmethionyl-tRNA",
            "AlgaGEM: S_N_45_Formylmethionyl_45_tRNA_c",
            "AraGEM: S_N_45_Formylmethionyl_45_tRNA_c",
            "BiGG: fmettrna",
            "JP_Creinhardtii_MSB: M_fmettrna_c",
            "KEGG: C03294"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H36N6O18P2R2S",
        "id": "cpd12285",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "N-Formylmethionyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3'-Acetylgentamicin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-N-Acetylgentamicin C; N3'-Acetylgentamicin C; N3'-acetylgentamicin C; N3-Acetylgentamicin C; N3-acetylgentamicin C",
            "KEGG: C03297",
            "MetaCyc: N3-ACETYLGENTAMICIN-C"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H43N5O8R2",
        "id": "cpd12286",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "N3'-Acetylgentamicin C",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.55;1:16:13.80;1:20:13.15;1:21:14.86",
        "pkb": "1:14:-3.78;1:16:-3.42;1:17:9.54;1:19:8.56;1:20:-3.63;1:31:10.74;1:33:9.05",
        "smiles": "*[NH2+]C(*)[C@@H]1CC[C@@H]([NH3+])[C@H](O[C@@H]2[C@@H](NC(C)=O)C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized putidaredoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: OXIDIZED-PUTIDAREDOXIN; Oxidized putidaredoxin",
            "KEGG: C03302",
            "RiceCyc: OXIDIZED-PUTIDAREDOXIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12287",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized putidaredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8528",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8528",
            "ChlamyCyc: CPD-8528",
            "MetaCyc: CPD-8528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO3R",
        "id": "cpd12288",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "CPD-8528",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.80;1:6:2.03",
        "pkb": "1:3:6.83;1:4:-4.42",
        "smiles": "*[NH2+]C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poliovirus polyprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Poliovirus polyprotein",
            "KEGG: C03304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12289",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Poliovirus polyprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein L-isoaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-isoaspartate",
            "KEGG: C03306",
            "iRS1563: M_C03306_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5N2O4R2",
        "id": "cpd12290",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Protein L-isoaspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.88;1:5:3.31;1:9:12.32",
        "pkb": "1:8:-4.82;1:13:1.88",
        "smiles": "*NC(=O)C[C@H](NC(*)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Supercoiled plasma DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Supercoiled plasma DNA",
            "KEGG: C03310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12291",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Supercoiled plasma DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Dinitrogen reductase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Dinitrogen reductase]",
            "KEGG: C03315"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N5O2R2",
        "id": "cpd12292",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "[Dinitrogen reductase]",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.87;1:14:13.56",
        "pkb": "1:6:-0.91;1:9:11.40;1:13:1.85;1:16:-6.58",
        "smiles": "*NC(=O)[C@H](CCCNC(N)=[NH2+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Amino acid ester",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Amino acid ester; an alpha amino acid ester",
            "KEGG: C03317",
            "MetaCyc: CPD-8569"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R2",
        "id": "cpd12293",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "alpha-Amino acid ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:8.95;1:6:-6.65",
        "smiles": "*OC(=O)C(*)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Tubulin L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: [alpha-Tubulin]-L-lysine; alpha-Tubulin L-lysine",
            "KEGG: C03318"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12294",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "alpha-Tubulin L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Ubiquitin)n-calmodulin",
        "abstract_compound": null,
        "aliases": [
            "Name: (Ubiquitin)n-calmodulin",
            "KEGG: C03330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12295",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(Ubiquitin)n-calmodulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17alpha-Hydroxysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: 17alpha-Hydroxysteroid",
            "KEGG: C03336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32O2",
        "id": "cpd12296",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "17alpha-Hydroxysteroid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Acylphosphoadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Acylphosphoadenosine",
            "KEGG: C03361"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12N5O8PR",
        "id": "cpd12297",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "5'-Acylphosphoadenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:22:1.09",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.05;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67",
        "smiles": "*C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-L-Glutamyl amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-L-GLUTAMYL-AMINO-ACID; 5-L-Glutamyl amino acid; L-gamma-Glutamyl amino acid",
            "KEGG: C03363",
            "MetaCyc: 5-L-GLUTAMYL-AMINO-ACID",
            "iRS1563: M_C03363_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O5R",
        "id": "cpd12298",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "5-L-Glutamyl amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.28;1:4:15.15;1:10:1.29",
        "pkb": "1:13:-1.78;1:14:9.31",
        "smiles": "*C(NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acyl-protein thiolester",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl-protein thiolester"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4N2O3R4S",
        "id": "cpd12299",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Acyl-protein thiolester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "acpho",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-glycerone 3-phosphate; Acylglycerone phosphate; Dihydroxyacetone phosphate acyl ester",
            "AlgaGEM: S_Acylglycerone_32_phosphate_c",
            "AraGEM: S_Acylglycerone_32_phosphate_c",
            "KEGG: C03372",
            "Maize_C4GEM: S_Acylglycerone_32_phosphate_c",
            "iIN800: acpho"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4O7PR",
        "id": "cpd12300",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Acylglycerone phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.19;1:4:6.22;1:8:15.69",
        "pkb": "1:10:-8.49;1:13:-5.27",
        "smiles": "*C(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Blood group A substance",
        "abstract_compound": null,
        "aliases": [
            "Name: Blood group A substance",
            "KEGG: C03376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12301",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Blood group A substance",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Blood group B substance",
        "abstract_compound": null,
        "aliases": [
            "Name: Blood group B substance",
            "KEGG: C03377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12302",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Blood group B substance",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor VIIa",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor VIIa",
            "KEGG: C03378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12303",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor VIIa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulation Factor XIIa",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulation Factor XIIa",
            "KEGG: C03379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12304",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coagulation Factor XIIa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component C2",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component C2",
            "KEGG: C03380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12305",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component C2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component C4",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component C4",
            "KEGG: C03381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12306",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component C4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement receptor CR1",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement receptor CR1",
            "KEGG: C03382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12307",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement receptor CR1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA 6-methylaminopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA 6-methylaminopurine",
            "KEGG: C03391"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O16P3R2",
        "id": "cpd12308",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "DNA 6-methylaminopurine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelatin chain alpha1(I)",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelatin chain alpha1(I)",
            "KEGG: C03396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12309",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gelatin chain alpha1(I)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelatin chain alpha2(I)",
        "abstract_compound": null,
        "aliases": [
            "Name: Gelatin chain alpha2(I)",
            "KEGG: C03397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12310",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gelatin chain alpha2(I)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucosylated glycogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucosylated glycogenin",
            "KEGG: C03399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12311",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glucosylated glycogenin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoside of aldohexose",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoside of aldohexose",
            "KEGG: C03400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12312",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Glycoside of aldohexose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:8:15.03;1:11:14.42;1:12:12.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:8:-2.98;1:10:-4.06;1:11:-3.68;1:12:-3.92",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asntrna",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn-tRNA(Asn); Asparaginyl-tRNA(Asn); L-Asparaginyl-tRNA(Asn)",
            "AlgaGEM: S_L_45_Asparaginyl_45_tRNA_40_Asn_41__c",
            "AraGEM: S_L_45_Asparaginyl_45_tRNA_40_Asn_41__c",
            "BiGG: asntrna",
            "JP_Creinhardtii_MSB: M_asntrna_m",
            "KEGG: C03402"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29N2O18P2R3",
        "id": "cpd12313",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Asn-tRNA(Asn)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lactosylceramide sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Lactosylceramide sulfate",
            "KEGG: C03405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H55NO16RS",
        "id": "cpd12314",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Lactosylceramide sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.75;1:11:14.80;1:14:12.50;1:18:11.96;1:24:13.13;1:29:14.23;1:48:-1.95",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.95;1:18:-3.98;1:24:-3.68;1:29:-3.17;1:32:1.85",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-endorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-endorphin",
            "KEGG: C03407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12315",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetyl-beta-endorphin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polysulfate of charonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Polysulfate of charonin",
            "KEGG: C03426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12317",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Polysulfate of charonin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein 5-hydroxylysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein 5-hydroxylysine",
            "KEGG: C03429"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O3R2",
        "id": "cpd12318",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Protein 5-hydroxylysine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.97;1:5:13.58;1:14:14.92",
        "pkb": "1:6:-6.59;1:11:1.85;1:14:-2.84;1:15:9.59",
        "smiles": "*NC(=O)[C@H](CC[C@@H](O)C[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Fructofuranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Fructofuranoside",
            "KEGG: C03437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12319",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Fructofuranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.35;1:7:12.74;1:10:14.05;1:13:14.82",
        "pkb": "1:3:-4.67;1:5:-4.83;1:7:-4.03;1:9:-4.03;1:10:-3.69;1:13:-2.98",
        "smiles": "*OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Lactam antibiotics",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Lactam antibiotics",
            "KEGG: C03438"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2NO3R2S",
        "id": "cpd12320",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "beta-Lactam antibiotics",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.47;1:12:3.73",
        "pkb": "1:9:-7.80",
        "smiles": "*C1=C(C(=O)[O-])N2C(=O)C(*)C2S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing thymine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing thymine"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28N2O21P3R2",
        "id": "cpd12321",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 727.0,
        "name": "tRNA containing thymine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "1-Alkenyl-2-acylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkenyl-2-acylglycerol",
            "AlgaGEM: S_1_45_Alkenyl_45_2_45_acylglycerol_c",
            "AraGEM: S_1_45_Alkenyl_45_2_45_acylglycerol_c",
            "KEGG: C03454",
            "Maize_C4GEM: S_1_45_Alkenyl_45_2_45_acylglycerol_c",
            "TS_Athaliana: met224_c; met224_p; met224_r; met224_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O4R2",
        "id": "cpd12322",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "1-Alkenyl-2-acylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.58",
        "pkb": "1:5:-2.98;1:6:-4.60;1:9:-5.38",
        "smiles": "*/C=C\\OCC(CO)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2''-Nucleotidylkanamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-Nucleotidylkanamycin",
            "KEGG: C03456"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H47N4O17PR",
        "id": "cpd12323",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 679.0,
        "name": "2''-Nucleotidylkanamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.21;1:32:13.97;1:40:13.07;1:45:1.78",
        "pkb": "1:9:7.56;1:10:-3.95;1:17:9.15;1:18:8.61;1:30:9.66;1:32:-3.68;1:40:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4O)[C@@H]([NH3+])C[C@H]3[NH3+])O[C@H](CO)[C@@H](O)[C@@H]2[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2''-Nucleotidylsisomicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-Nucleotidylsisomicin",
            "KEGG: C03457"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H49N5O13PR",
        "id": "cpd12324",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 642.0,
        "name": "2''-Nucleotidylsisomicin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:1.77;1:36:14.21;1:41:12.78",
        "pkb": "1:10:9.90;1:23:8.52;1:29:7.55;1:36:-3.63;1:39:9.40;1:41:-3.65;1:44:8.98",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4OC(C[NH3+])=CC[C@H]4[NH3+])[C@@H]([NH3+])C[C@H]3[NH3+])OC[C@](C)(O)[C@@H]2[NH2+]C)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Phosphopolynucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Phosphopolynucleotide",
            "KEGG: C03463",
            "iRS1563: M_C03463_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O19P3R3",
        "id": "cpd12325",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "3'-Phosphopolynucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphopolynucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphopolynucleotide",
            "KEGG: C03475"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O19P3R3",
        "id": "cpd12326",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "5'-Phosphopolynucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apyrimidinic site in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Apyrimidinic site in DNA",
            "KEGG: C03484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12327",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Apyrimidinic site in DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component C2a",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component C2a",
            "KEGG: C03488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12328",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component C2a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component C2b",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component C2b",
            "KEGG: C03489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12329",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component C2b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component C4a",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component C4a",
            "KEGG: C03490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12330",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component C4a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclic secondary alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic alcohol; Cyclic secondary alcohol",
            "KEGG: C03491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13OR",
        "id": "cpd12331",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Cyclic secondary alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ester of phosphinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Ester of phosphinic acid",
            "KEGG: C03497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2O2PR",
        "id": "cpd12332",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 66.0,
        "name": "Ester of phosphinic acid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-6.12",
        "smiles": "*O[PH2]=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ester of phosphonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Ester of phosphonic acid",
            "KEGG: C03498"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO3PR",
        "id": "cpd12333",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "Ester of phosphonic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:2.93",
        "pkb": "",
        "smiles": "*O[PH](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fc fragment of human IgA",
        "abstract_compound": null,
        "aliases": [
            "Name: Fc fragment of human IgA",
            "KEGG: C03501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12334",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fc fragment of human IgA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phetrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Phenylalanyl-tRNA(Phe)",
            "AlgaGEM: S_L_45_Phenylalanyl_45_tRNA_40_Phe_41__c",
            "AraGEM: S_L_45_Phenylalanyl_45_tRNA_40_Phe_41__c",
            "BiGG: phetrna",
            "JP_Creinhardtii_MSB: M_phetrna_m",
            "KEGG: C03511"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H33NO17P2R3",
        "id": "cpd12335",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "L-Phenylalanyl-tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trptrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Tryptophanyl-tRNA(Trp)",
            "AlgaGEM: S_L_45_Tryptophanyl_45_tRNA_40_Trp_41__c",
            "AraGEM: S_L_45_Tryptophanyl_45_tRNA_40_Trp_41__c",
            "BiGG: trptrna",
            "JP_Creinhardtii_MSB: M_trptrna_c",
            "KEGG: C03512"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H38N7O17P2R2",
        "id": "cpd12336",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "L-Tryptophanyl-tRNA(Trp)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monoterpenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Monoterpenyl diphosphate",
            "KEGG: C03517"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO7P2R",
        "id": "cpd12337",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Monoterpenyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.63;1:8:7.12;1:9:1.97",
        "pkb": "",
        "smiles": "*OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Substituted amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Substituted amino acid",
            "KEGG: C03523",
            "iRS1563: M_C03523_c",
            "iRS1597: C03523_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2NO3R2",
        "id": "cpd12338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "N-Substituted amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.81;1:6:3.92",
        "pkb": "1:9:2.37",
        "smiles": "*C(=O)NC(*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide formylkynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide formylkynurenine",
            "KEGG: C03529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11N3O4R2",
        "id": "cpd12339",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Peptide formylkynurenine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.22;1:4:16.01;1:5:13.01;1:19:14.02",
        "pkb": "1:6:-7.52;1:10:1.94;1:21:-4.51",
        "smiles": "*NC(=O)[C@H](CC(=O)c1ccccc1NC=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidyl-L-lysyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-L-lysyl-peptide",
            "KEGG: C03530"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H25N7O7R5",
        "id": "cpd12340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Peptidyl-L-lysyl-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidyl-allysyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-allysyl-peptide",
            "KEGG: C03531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N6O8R5",
        "id": "cpd12341",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "Peptidyl-allysyl-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picornavirus polyprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Picornavirus polyprotein",
            "KEGG: C03533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12342",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Picornavirus polyprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polysulfate of cellulose",
        "abstract_compound": null,
        "aliases": [
            "Name: Polysulfate of cellulose",
            "KEGG: C03535"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O11R2S2",
        "id": "cpd12343",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Polysulfate of cellulose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-S-Alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Cysteine S-conjugate; R-S-Cysteine; S-Substituted L-cysteine",
            "KEGG: C05726",
            "iRS1563: M_C05726_c",
            "iRS1597: C05726_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2RS",
        "id": "cpd12344",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "R-S-Alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.92",
        "pkb": "1:1:9.22",
        "smiles": "*SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Xanthine dehydrogenase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Xanthine : NAD oxidoreductase]; [Xanthine dehydrogenase]",
            "KEGG: C03544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12346",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Xanthine dehydrogenase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-Hydroxy fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-Hydroxy fatty acid",
            "AlgaGEM: S_omega_45_Hydroxy_32_fatty_32_acid_c",
            "KEGG: C03547"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O3",
        "id": "cpd12347",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "omega-Hydroxy fatty acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-alpha-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-alpha-D-glucoside; a 2-deoxy-alpha-D-glucoside",
            "KEGG: C03573",
            "MetaCyc: A-2-DEOXY-D-GLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd12348",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2-Deoxy-alpha-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.07;1:8:14.47;1:10:15.10",
        "pkb": "1:3:-4.84;1:6:-3.61;1:8:-2.98;1:10:-3.25;1:11:-4.05",
        "smiles": "*O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Actinomycinic monolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Actinomycinic monolactone; actinomyc-D monolactone; actinomycinic monolactone",
            "KEGG: C03597",
            "MetaCyc: ACTINOMYCINIC-MONOLACTONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H87N12O17",
        "id": "cpd12349",
        "inchikey": "RWUXYUFLKBITPJ-SRJGHJCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Actinomycinic monolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:65:12.09;1:66:10.77;1:67:11.53;1:68:13.91;1:75:14.87;1:87:3.82",
        "pkb": "1:75:-2.94",
        "smiles": "Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@H](C(=O)[O-])C(C)C)C(C)C)C(C)O)c(N)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement component iC3b",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement component iC3b",
            "KEGG: C03603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12350",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement component iC3b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fab fragment of human IgA",
        "abstract_compound": null,
        "aliases": [
            "Name: Fab fragment of human IgA",
            "KEGG: C03610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12351",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fab fragment of human IgA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inactivated anaphylatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Inactivated anaphylatoxin",
            "KEGG: C03613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12352",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Inactivated anaphylatoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Methionylaminoacyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Methionylaminoacyl-tRNA",
            "KEGG: C03617"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H35N2O18P2R4S",
        "id": "cpd12353",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.0,
        "name": "L-Methionylaminoacyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monocarboxylic acid amide",
        "abstract_compound": null,
        "aliases": [
            "Name: Monocarboxylic acid amide",
            "KEGG: C03620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NOR",
        "id": "cpd12354",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Monocarboxylic acid amide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.81",
        "pkb": "1:3:3.41",
        "smiles": "*C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-Acyl-L-ornithine ester",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-Acyl-L-ornithine ester",
            "KEGG: C03625"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N2O3R2",
        "id": "cpd12355",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N5-Acyl-L-ornithine ester",
        "notes": [
            "GC"
        ],
        "pka": "1:10:17.25",
        "pkb": "1:4:7.16;1:7:-6.83;1:12:2.23",
        "smiles": "*OC(=O)[C@@H]([NH3+])CCCNC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neutral glycosphingolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Neutral glycosphingolipid",
            "KEGG: C03627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12356",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neutral glycosphingolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (glucosyl)3-(mannosyl)9-(N-acetylglucosaminyl)2-phosphate; Oligosaccharide phosphate; oligosaccharide phosphate",
            "KEGG: C03632",
            "MetaCyc: GLUCOSYL3-MANNOSYL9-N-ACETYLGLUCOSA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -2479.72,
        "deltagerr": 21.12,
        "formula": "C88H147N2O74P",
        "id": "cpd12357",
        "inchikey": "ZRARWAFUFJIPIQ-XPBGTQQFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 503.0,
        "name": "Oligosaccharide phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.18;1:4:6.24;1:14:13.08;1:15:12.14;1:16:14.36;1:24:13.61;1:26:11.61;1:33:14.92",
        "pkb": "1:14:-3.53;1:16:-2.98;1:24:-3.49;1:33:-2.98",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])[O-])[C@H](NC(C)=O)[C@H]2O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidylproline (omega=0)",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8625; Peptidylproline (omega=0); peptidylproline (omega = 0)",
            "AraCyc: CPD-8625",
            "BrachyCyc: CPD-8625",
            "ChlamyCyc: CPD-8625",
            "KEGG: C03633",
            "MetaCyc: CPD-8625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7NO2R2",
        "id": "cpd12358",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Peptidylproline (omega=0)",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.68",
        "pkb": "1:4:1.21;1:7:-6.68",
        "smiles": "*C(=O)[C@@H]1CCCN1C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N-ubiquityllysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N-ubiquityllysine",
            "KEGG: C03635",
            "iRS1563: M_C03635_c",
            "iRS1597: C03635_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12359",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protein N-ubiquityllysine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N5-alkylglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N5-alkylglutamine",
            "KEGG: C03636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N3O3R3",
        "id": "cpd12360",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Protein N5-alkylglutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.04;1:5:13.75;1:13:12.63",
        "pkb": "1:6:-6.93;1:11:1.85;1:14:-3.51",
        "smiles": "*NC(=O)CC[C@H](NC(*)=O)C(=O)N*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein serine D-xyloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein serine D-xyloside",
            "KEGG: C03637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N2O7R2",
        "id": "cpd12361",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "Protein serine D-xyloside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.19;1:10:14.84;1:12:13.59;1:14:16.39;1:15:12.99",
        "pkb": "1:3:-4.53;1:6:-3.95;1:10:-3.67;1:12:-3.53;1:19:1.88",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA 3'-terminal-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA 3'-terminal-phosphate",
            "KEGG: C03638"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O19P3R3",
        "id": "cpd12362",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "RNA 3'-terminal-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Tyrosine-3-monoxygenase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Tyrosine-3-monoxygenase]",
            "KEGG: C03643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12363",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Tyrosine-3-monoxygenase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Arabinofuranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Arabinofuranoside",
            "KEGG: C03645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd12364",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-L-Arabinofuranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.84;1:8:14.77;1:9:12.32",
        "pkb": "1:3:-4.86;1:6:-3.68;1:8:-2.98;1:9:-3.92;1:10:-4.06",
        "smiles": "*O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxyalkyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1-hydroxyalkyl)-sn-glycerol; 1-Hydroxyalkyl-sn-glycerol; 1-hydroxyalkyl-sn-glycerol",
            "KEGG: C03658",
            "MetaCyc: 1-HYDROXYALKYL-SN-GLYCEROL",
            "iRS1563: M_C03658_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9O4R",
        "id": "cpd12365",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "1-Hydroxyalkyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.59;1:7:13.54;1:8:14.32",
        "pkb": "1:1:-2.97;1:5:-4.26;1:7:-3.37;1:8:-3.13",
        "smiles": "*C(O)OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxycarbonyl compound",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxycarbonyl compound; A-2-HYDROXYCARBONYL-COMPOUND; a 2-hydroxycarbonyl compound",
            "KEGG: C03667",
            "MetaCyc: A-2-HYDROXYCARBONYL-COMPOUND"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O2R",
        "id": "cpd12366",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "2-Hydroxycarbonyl compound",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.90",
        "pkb": "1:3:-7.63;1:5:-3.28",
        "smiles": "*C(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxydicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxydicarboxylic acid",
            "KEGG: C03668"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4O5",
        "id": "cpd12367",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "2-Hydroxydicarboxylic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carbamoyloxymethylcephem",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carbamoyloxymethylcephem",
            "KEGG: C03674"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H8N3O6R2S",
        "id": "cpd12368",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "3-Carbamoyloxymethylcephem",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.39;1:12:3.04;1:21:14.44",
        "pkb": "1:16:2.06",
        "smiles": "*C(=O)N[C@]1(*)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkane-alpha,omega-diamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkane-alpha,omega-diamine",
            "KEGG: C03687"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH7N2",
        "id": "cpd12369",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Alkane-alpha,omega-diamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apoACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Apo-[acyl-carrier-protein]; an apo-[acp]; an apo-[acyl-carrier protein]; apo-ACP",
            "AraCyc: apo-ACP",
            "BiGG: apoACP",
            "BrachyCyc: apo-ACP",
            "KEGG: C03688",
            "MetaCyc: apo-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd12370",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "apo-ACP",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:8:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:8:-2.78",
        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MGDG",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol; 1,2-diacyl-3-b-D-galactosyl-sn-glycerol; 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol; 3-(beta-D-Galactosyl)-1,2-diacyl-sn-glycerol; 3-beta-D-Galactosyl-1,2-diacylglycerol; D-Galactosyldiacylglycerol; Galbeta1->3acyl2Gro; MGDG; Monogalactosyl-diacylglycerol; Monogalactosyldiglyceride",
            "AlgaGEM: S_1_44_2_45_Diacyl_45_3_45_beta_45_D_45_galactosyl_45_sn_45_glycerol_c",
            "AraGEM: S_1_44_2_45_Diacyl_45_3_45_beta_45_D_45_galactosyl_45_sn_45_glycerol_c",
            "ChlamyCyc: 12-DIACYL-ETCETERA-GLYCEROL",
            "KEGG: C03692",
            "SoyCyc: 12-DIACYL-ETCETERA-GLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O10R2",
        "id": "cpd12371",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "MGDG",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.42;1:13:13.20;1:14:15.03",
        "pkb": "1:2:-4.70;1:4:-4.02;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98;1:20:-5.66;1:22:-5.17",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histone N6-methyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8579; Histone N6-methyl-L-lysine; histone N6-methyl-L-lysine",
            "AraCyc: CPD-8579",
            "BiGG: Nmelys",
            "BrachyCyc: CPD-8579",
            "KEGG: C03702",
            "MetaCyc: CPD-8579"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N3O2R2",
        "id": "cpd12372",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Histone N6-methyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.73",
        "pkb": "1:6:-6.58;1:11:1.85;1:14:10.54",
        "smiles": "*NC(=O)[C@H](CCCC[NH2+]C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lysosomal-enzyme D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: Lysosomal-enzyme D-mannose",
            "KEGG: C03706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd12373",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Lysosomal-enzyme D-mannose",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.03;1:7:13.22;1:10:14.42;1:12:12.25",
        "pkb": "1:1:-2.98;1:5:-4.86;1:7:-3.65;1:10:-3.68;1:11:-4.06;1:12:-3.92",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monoterpenol acetate ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Monoterpenol acetate ester",
            "KEGG: C03707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O2R",
        "id": "cpd12374",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Monoterpenol acetate ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-6.62",
        "smiles": "*OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Alkylglycerone phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl-glycerone 3-phosphate; Dihydroxyacetone phosphate alkyl ether; O-Alkylglycerone phosphate; O-alkylglycerone phosphate; alkyl-glycerone 3-phosphate; dihydroxyacetone phosphate alkyl ether",
            "AlgaGEM: S_O_45_Alkylglycerone_32_phosphate_c",
            "AraGEM: S_O_45_Alkylglycerone_32_phosphate_c",
            "KEGG: C03715",
            "Maize_C4GEM: S_O_45_Alkylglycerone_32_phosphate_c",
            "MetaCyc: O-ALKYLGLYCERONE-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O6PR",
        "id": "cpd12375",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "O-Alkylglycerone phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.19;1:4:6.22;1:6:16.44",
        "pkb": "1:9:-8.47;1:10:-4.26",
        "smiles": "*OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein tyrosine-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein tyrosine-O-sulfate",
            "KEGG: C03721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9N2O6R2S",
        "id": "cpd12377",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Protein tyrosine-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.31;1:12:12.98;1:19:-2.04",
        "pkb": "1:16:1.94;1:17:-7.18",
        "smiles": "*NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribonucleoside diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribonucleoside diphosphate",
            "AraGEM: S_Ribonucleoside_32_diphosphate_c",
            "KEGG: C03723",
            "iRS1563: M_C03723_c",
            "iRS1597: C03723_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O10P2R",
        "id": "cpd12378",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Ribonucleoside diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.21;1:9:12.78;1:13:3.21;1:16:1.77;1:17:7.42",
        "pkb": "1:4:-4.15;1:6:-3.63;1:9:-3.65",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Alkyl-L-cysteine S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Alkyl-L-cysteine S-oxide",
            "KEGG: C03726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO3RS",
        "id": "cpd12379",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "S-Alkyl-L-cysteine S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.36",
        "pkb": "1:7:-7.47;1:9:8.48",
        "smiles": "*S(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Single-stranded nucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Single-stranded nucleotide",
            "KEGG: C03730"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O22P4R3",
        "id": "cpd12380",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "Single-stranded nucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5-L-Glutamyl)-L-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-L-Glutamyl)-L-amino acid; L-gamma-Glutamyl-L-amino acid",
            "AlgaGEM: S__40_5_45_L_45_Glutamyl_41__45_L_45_amino_32_acid_c",
            "AraGEM: S__40_5_45_L_45_Glutamyl_41__45_L_45_amino_32_acid_c",
            "KEGG: C03740",
            "Maize_C4GEM: S__40_5_45_L_45_Glutamyl_41__45_L_45_amino_32_acid_c",
            "iRS1563: M_C03740_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O5R",
        "id": "cpd12381",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "(5-L-Glutamyl)-L-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.28;1:4:15.15;1:10:1.29",
        "pkb": "1:13:-1.78;1:14:9.31",
        "smiles": "*[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Substituted phenylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Substituted phenylacetate",
            "KEGG: C03768"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H6O2R",
        "id": "cpd12382",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "4-Substituted phenylacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.75",
        "pkb": "",
        "smiles": "*c1ccc(CC(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Acetyl-beta-D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Acetyl-beta-D-galactoside",
            "KEGG: C03773"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O7R",
        "id": "cpd12383",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "6-Acetyl-beta-D-galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.23;1:11:14.74;1:13:12.25",
        "pkb": "1:2:-4.85;1:7:-3.65;1:10:-4.06;1:11:-3.68;1:13:-3.92;1:16:-7.01",
        "smiles": "*O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Blood coagulation Factor Va",
        "abstract_compound": null,
        "aliases": [
            "Name: Blood coagulation Factor Va",
            "KEGG: C03780"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12384",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Blood coagulation Factor Va",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement subcomponent C1s",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement subcomponent C1s",
            "KEGG: C03781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12385",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement subcomponent C1s",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynucleoside diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxynucleoside diphosphate",
            "KEGG: C03786"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O9P2R",
        "id": "cpd12386",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Deoxynucleoside diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.07;1:12:3.21;1:15:1.77;1:16:7.42",
        "pkb": "1:2:-4.13;1:7:-3.20",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Microsomal-membrane protein",
        "abstract_compound": null,
        "aliases": [
            "Name: Microsomal-membrane protein",
            "KEGG: C03788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12387",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Microsomal-membrane protein",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-melanotropin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-melanotropin",
            "KEGG: C03791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12388",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetyl-alpha-melanotropin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-mannosaminolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-D-mannosaminolactone",
            "KEGG: C03792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10NO6R",
        "id": "cpd12389",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "N-Acyl-D-mannosaminolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.38;1:6:14.13;1:10:12.84;1:12:14.82",
        "pkb": "1:6:-3.56;1:8:-7.64;1:10:-3.65;1:12:-2.99;1:15:1.74",
        "smiles": "*C(=O)N[C@@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidylproline (omega=180)",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8624; Peptidylproline (omega=180); peptidylproline (omega = 180)",
            "AraCyc: CPD-8624",
            "BrachyCyc: CPD-8624",
            "ChlamyCyc: CPD-8624",
            "KEGG: C03798",
            "MetaCyc: CPD-8624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7NO2R2",
        "id": "cpd12390",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Peptidylproline (omega=180)",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.68",
        "pkb": "1:4:1.21;1:8:-6.68",
        "smiles": "*C(=O)[C@@H]1CCCN1C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyprenylphosphate-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyprenylphosphate-glucose; polyprenylphosphate-glucose",
            "KEGG: C03799",
            "MetaCyc: POLYPRENYLPHOSPHATE-GLUCOSE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H19O9PR",
        "id": "cpd12391",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "Polyprenylphosphate-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.03;1:10:14.42;1:11:13.20;1:12:12.21;1:16:1.58",
        "pkb": "1:6:-4.40;1:8:-2.98;1:10:-3.68;1:11:-3.65;1:12:-3.96",
        "smiles": "*C/C(C)=C/COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein S-methyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein S-methyl-L-cysteine",
            "KEGG: C03800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N2O2R2S",
        "id": "cpd12392",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Protein S-methyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.08;1:5:13.79",
        "pkb": "1:6:-7.31;1:11:1.93",
        "smiles": "*NC(=O)[C@H](CSC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pteroylpoly-gamma-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pteroylpoly-gamma-glutamate",
            "KEGG: C03801"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H29N9O12",
        "id": "cpd12393",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 695.0,
        "name": "Pteroylpoly-gamma-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribosomal-protein L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribosomal-protein L-alanine; Ribosomal-protein N-terminal-L-alanine",
            "KEGG: C03803"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H8N2OR",
        "id": "cpd12394",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Ribosomal-protein L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.96",
        "pkb": "1:4:8.43;1:6:-6.46",
        "smiles": "*NC(=O)[C@H](C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Substituted beta-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Substituted beta-amino acid",
            "KEGG: C03806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12395",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Substituted beta-amino acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Pyruvate kinase] phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyl-CoA-carboxylase-phosphate; Phosphoacetylglucosamine-Mutase-P; Phosphorylated-Phosphoglucosamine-Mutase; Phosphorylated-phosphoglucomutase; Pyruvate-Dehydrogenase-Phosphoserine; [Pyruvate kinase] phosphate; pyruvate-kinase phosphate",
            "KEGG: C03808",
            "MetaCyc: Acetyl-CoA-carboxylase-phosphate; CPD-8525; Phosphoacetylglucosamine-Mutase-P; Phosphorylated-Phosphoglucosamine-Mutase; Phosphorylated-phosphoglucomutase; Pyruvate-Dehydrogenase-Phosphoserine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O6PR2",
        "id": "cpd12396",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "[Pyruvate kinase] phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Tyrosine aminotransferase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Tyrosine aminotransferase]",
            "KEGG: C03809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12397",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Tyrosine aminotransferase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acylglycerophosphoinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoinositol; 1-Acylglycerophosphoinositol; CPD-15180",
            "KEGG: C03819",
            "MetaCyc: CPD-15180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17O12PR",
        "id": "cpd12399",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "1-Acylglycerophosphoinositol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.93;1:8:13.47;1:11:13.94;1:12:14.60;1:14:1.83;1:16:15.38;1:23:12.34",
        "pkb": "1:6:-3.67;1:8:-3.67;1:11:-3.65;1:12:-3.65;1:16:-3.65;1:23:-3.40;1:24:-5.26",
        "smiles": "*C(=O)OC[C@@H](O)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-2-acetyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-acetyl-sn-glycerol; 1-O-Alkyl-2-acetyl-sn-glycerol; 1-O-alkyl-2-acetyl-sn-glycerol; 2-Acetyl-1-alkyl-sn-glycerol; a 1-alkyl-2-acetyl-sn-glycerol",
            "EcoCyc: 1-O-ALKYL-2-ACETYL-SN-GLYCEROL",
            "KEGG: C03820",
            "MetaCyc: 1-O-ALKYL-2-ACETYL-SN-GLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O4R",
        "id": "cpd12400",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "1-Alkyl-2-acetyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.58",
        "pkb": "1:1:-4.24;1:5:-2.98;1:10:-7.02",
        "smiles": "*OC[C@H](CO)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-Hydroxyacyl)sphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Hydroxyacyl)sphingosine",
            "KEGG: C03823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H38NO4R",
        "id": "cpd12401",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "2-(2-Hydroxyacyl)sphingosine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.36;1:6:14.06;1:8:14.94;1:13:15.55",
        "pkb": "1:6:-3.17;1:8:-2.79;1:11:-4.31;1:13:-2.94",
        "smiles": "*C(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxymonocarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxymonocarboxylic acid",
            "KEGG: C03834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O3R",
        "id": "cpd12402",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "3-Hydroxymonocarboxylic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:3.90;1:6:16.66",
        "pkb": "1:6:-2.19",
        "smiles": "*C(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Phospho-beta-D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Phospho-beta-D-galactoside",
            "KEGG: C03847"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O9PR",
        "id": "cpd12403",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "6-Phospho-beta-D-galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.23;1:11:14.74;1:13:12.25;1:15:1.22;1:16:6.25",
        "pkb": "1:2:-4.86;1:7:-3.65;1:10:-4.06;1:11:-3.68;1:13:-3.92",
        "smiles": "*O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Complement subcomponent C1s-",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement subcomponent C1s-",
            "KEGG: C03856"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12405",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Complement subcomponent C1s-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucosyllipopolysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucosyllipopolysaccharide; D-glucosyl-lipopolysaccharide",
            "BrachyCyc: CPD-8523",
            "EcoCyc: CPD-8523",
            "KEGG: C03859",
            "MetaCyc: CPD-8523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12406",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Glucosyllipopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dolmanp",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichyl D-mannosyl phosphate; Dolichyl phosphate D-mannose",
            "AlgaGEM: S_Dolichyl_32_phosphate_32_D_45_mannose_c",
            "AraGEM: S_Dolichyl_32_phosphate_32_D_45_mannose_c",
            "BiGG: dolmanp",
            "JP_Creinhardtii_MSB: M_dolmanp_c",
            "KEGG: C03862; G10617"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H54O9P",
        "id": "cpd12407",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Dolichyl phosphate D-mannose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucuronoxylan",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucuronoxylan; Glucuronoxylan D-glucuronate",
            "KEGG: C03866"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31O18R2",
        "id": "cpd12408",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "Glucuronoxylan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "High-mannose oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: High-mannose oligosaccharide",
            "KEGG: C03867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12409",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "High-mannose oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linoleoylphosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-1-linoleoyl-sn-glycero-3-phosphocholine; Linoleoylphosphatidylcholine",
            "KEGG: C03873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H49NO8PR",
        "id": "cpd12410",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "Linoleoylphosphatidylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:10:-5.26;1:16:-7.05",
        "smiles": "*C(=O)OC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myosin heavy-chain phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: MYOSIN-HEAVY-CHAIN-PHOSPHATE; Myosin heavy-chain phosphate",
            "ChlamyCyc: MYOSIN-HEAVY-CHAIN-PHOSPHATE",
            "KEGG: C03874"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7N2O6PR2",
        "id": "cpd12411",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "Myosin heavy-chain phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.44;1:5:13.35;1:15:1.21;1:16:1.92",
        "pkb": "1:6:-8.12;1:10:6.38",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myosin light chain phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8563; Myosin light chain phosphate; Myosin light-chain phosphate; myosin light-chain phosphate",
            "AraCyc: CPD-8563",
            "ChlamyCyc: CPD-8563",
            "CornCyc: CPD-8563",
            "KEGG: C03875",
            "MetaCyc: CPD-8563"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd12412",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Myosin light chain phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-hexosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-hexosaminide",
            "KEGG: C03879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd12413",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-beta-D-hexosaminide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.79;1:7:14.20;1:9:12.93;1:11:14.87",
        "pkb": "1:5:-4.97;1:7:-3.52;1:9:-3.63;1:11:-2.98;1:14:-4.16;1:16:-1.57",
        "smiles": "*O[C@@H]1O[C@H](CO)C(O)C(O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Substituted aminoacyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Substituted aminoacyl-tRNA",
            "KEGG: C03880",
            "iRS1563: M_C03880_c",
            "iRS1597: C03880_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO18P2R5",
        "id": "cpd12414",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "N-Substituted aminoacyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tglp",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Tetradecanoylglycylpeptide; N-tetradecanoylglycyl-peptide",
            "AraCyc: N-TETRADECANOYLGLYCYL-PEPTIDE",
            "BiGG: tglp",
            "BrachyCyc: N-TETRADECANOYLGLYCYL-PEPTIDE",
            "KEGG: C03881",
            "MetaCyc: N-TETRADECANOYLGLYCYL-PEPTIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32N2O4R",
        "id": "cpd12415",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "N-Tetradecanoylglycylpeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:12.49;1:4:14.98;1:10:3.19",
        "pkb": "1:5:-4.74;1:25:-1.65",
        "smiles": "*C(NC(=O)C(N)C(=O)CCCCCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside 5'-phosphoacylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside 5'-phosphoacylate",
            "KEGG: C03886"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O8PR2",
        "id": "cpd12416",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Nucleoside 5'-phosphoacylate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.21;1:9:12.78;1:13:1.09",
        "pkb": "1:3:-4.13;1:6:-3.63;1:9:-3.65;1:17:-5.61",
        "smiles": "*C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(N-Glu, Asp, Cystine)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(N-Glu, Asp, Cystine)",
            "KEGG: C03890"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N4O10RS2",
        "id": "cpd12417",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Peptide(N-Glu, Asp, Cystine)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.05;1:7:11.64;1:14:13.02;1:22:1.55;1:25:3.59;1:29:2.55",
        "pkb": "1:10:7.41;1:31:9.05",
        "smiles": "*[NH2+]C(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CSSCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly(alpha-L-1,4-guluronate)",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly(alpha-L-1,4-guluronate)",
            "KEGG: C03893"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14O12R2",
        "id": "cpd12419",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Poly(alpha-L-1,4-guluronate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide-L-methionine (S)-S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide-L-methionine (S)-S-oxide",
            "KEGG: C03895",
            "iRS1563: M_C03895_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N2O3R2S",
        "id": "cpd12420",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Peptide-L-methionine (S)-S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.77;1:5:13.46",
        "pkb": "1:6:-6.87;1:11:1.85;1:14:-8.13",
        "smiles": "*NC(=O)[C@H](CC[S@](C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein(N-Glu, Asp, Cystine)",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein(N-Glu, Asp, Cystine)",
            "KEGG: C03896"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N4O10RS2",
        "id": "cpd12421",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Protein(N-Glu, Asp, Cystine)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2-Hydroxyacyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Hydroxyacyl)glutathione",
            "KEGG: C03899"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17N3O8RS",
        "id": "cpd12422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "S-(2-Hydroxyacyl)glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:2:11.67;1:7:13.83;1:18:14.76;1:20:3.02;1:24:1.73",
        "pkb": "1:10:-1.83;1:18:-2.93;1:23:9.31",
        "smiles": "*C(O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yeast alpha-factor pheromone",
        "abstract_compound": null,
        "aliases": [
            "Name: Yeast alpha-factor pheromone",
            "KEGG: C03903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12423",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Yeast alpha-factor pheromone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Peptidyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Peptidyl-L-glutamate",
            "KEGG: C03904"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N4O7R3",
        "id": "cpd12424",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "alpha-N-Peptidyl-L-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Peptidyl-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Peptidyl-L-glutamine",
            "KEGG: C03905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16N5O6R3",
        "id": "cpd12425",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "alpha-N-Peptidyl-L-glutamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxystreptamine antibiotic",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxystreptamine antibiotic",
            "KEGG: C03922"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N2O3R2",
        "id": "cpd12427",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "2-Deoxystreptamine antibiotic",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.26",
        "pkb": "1:4:-5.33;1:6:-3.56;1:8:7.66;1:11:-4.73;1:12:9.41",
        "smiles": "*O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O*)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Phosphooligoribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Phosphooligoribonucleotide",
            "KEGG: C03924"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O19P3R3",
        "id": "cpd12428",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "3'-Phosphooligoribonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Glutamyl-D-glutamyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Glutamyl-D-glutamyl-peptide"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N3O6R",
        "id": "cpd12429",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "5-Glutamyl-D-glutamyl-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anthocyanidin-3-O-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin-3-O-D-glucoside; Anthocyanidin-3-O-beta-D-glucoside",
            "KEGG: C03940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H18O10R2",
        "id": "cpd12430",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Anthocyanidin-3-O-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:23:6.40;1:26:12.20;1:27:8.82;1:28:7.57;1:31:14.42;1:32:13.20;1:33:15.03",
        "pkb": "1:16:-4.40;1:23:-5.97;1:26:-3.95;1:27:-5.83;1:28:-5.87;1:31:-3.68;1:32:-3.65;1:33:-2.98",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calmodulin N6-methyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Calmodulin N6-methyl-L-lysine",
            "KEGG: C03941"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N3O2R2",
        "id": "cpd12431",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Calmodulin N6-methyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.73",
        "pkb": "1:6:-6.58;1:11:1.85;1:14:10.54",
        "smiles": "*NC(=O)[C@H](CCCC[NH2+]C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosylglycosaminoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosylglycosaminoglycan",
            "KEGG: C03942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12432",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Galactosylglycosaminoglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Immunoglobulin G glycopeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Immunoglobulin G glycopeptide",
            "KEGG: C03949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12433",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Immunoglobulin G glycopeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligoglycosylglucosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8555; Oligoglycosylglucosylceramide; oligoglycosylglucosylceramide",
            "KEGG: C03956",
            "MetaCyc: CPD-8555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H45NO8R2",
        "id": "cpd12434",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "Oligoglycosylglucosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.79;1:23:13.69;1:24:12.29;1:26:16.89;1:36:14.22",
        "pkb": "1:7:-4.70;1:22:-2.98;1:23:-3.65;1:24:-3.95;1:25:-4.07;1:30:1.85;1:36:-3.17",
        "smiles": "*O[C@@H]1[C@@H](CO)OC(OCC(NC(*)=O)C(O)/C=C/CCCCCCCCCCCCC)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide 3-hydroxy-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide 3-hydroxy-L-aspartate",
            "KEGG: C03957"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5N2O5R2",
        "id": "cpd12435",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Peptide 3-hydroxy-L-aspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.01;1:4:12.60;1:7:3.18;1:10:17.95;1:14:13.32",
        "pkb": "1:9:-8.82;1:13:1.84;1:14:-4.15",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[RNA polymerase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [DNA-directed RNA polymerase]; [RNA polymerase]",
            "KEGG: C03959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12436",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[RNA polymerase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-xylo-1,6-beta-D-Glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-xylo-1,6-beta-D-Glucose",
            "KEGG: C03960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12437",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-xylo-1,6-beta-D-Glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-sn-glycero-3-phosphate; 1-Alkyl-sn-glycerol 3-phosphate; 1-O-Alkyl-sn-glycerol 3-phosphate",
            "AlgaGEM: S_1_45_Alkyl_45_sn_45_glycero_45_3_45_phosphate_c",
            "AraGEM: S_1_45_Alkyl_45_sn_45_glycero_45_3_45_phosphate_c",
            "KEGG: C03968",
            "Maize_C4GEM: S_1_45_Alkyl_45_sn_45_glycero_45_3_45_phosphate_c",
            "iRS1563: M_C03968_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6O6PR",
        "id": "cpd12438",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "1-Alkyl-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:1.51;1:3:6.54;1:11:13.78",
        "pkb": "1:9:-4.24;1:11:-3.36",
        "smiles": "*OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acyl-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycerol 3-phosphate",
            "AlgaGEM: S_2_45_Acyl_45_sn_45_glycerol_32_3_45_phosphate_c",
            "AraGEM: S_2_45_Acyl_45_sn_45_glycerol_32_3_45_phosphate_c",
            "KEGG: C03974",
            "Maize_C4GEM: S_2_45_Acyl_45_sn_45_glycerol_32_3_45_phosphate_c",
            "iRS1563: M_C03974_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O7PR",
        "id": "cpd12439",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "2-Acyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.32;1:4:6.35;1:9:14.58",
        "pkb": "1:9:-2.98;1:13:-5.27",
        "smiles": "*C(=O)O[C@H](CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Hydroxyloligoribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Hydroxyloligoribonucleotide",
            "KEGG: C03983"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O16P2R3",
        "id": "cpd12440",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.0,
        "name": "3'-Hydroxyloligoribonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(D-Ala1->2Gro-1-P)n",
        "abstract_compound": null,
        "aliases": [
            "Name: (D-Ala1->2Gro-1-P)n; Alanyl-poly(glycerolphosphate); alanyl-poly(glycerolphosphate)",
            "KEGG: C03999",
            "MetaCyc: ALANYL-POLYGLYCEROLPHOSPHATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO7PR2",
        "id": "cpd12441",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "(D-Ala1->2Gro-1-P)n",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.58;1:9:1.32;1:10:6.30",
        "pkb": "1:1:-2.98;1:12:-7.52;1:15:7.38",
        "smiles": "*OC[C@@H](COP(=O)([O-])O*)OC(=O)[C@@H](C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Blood coagulation Factor VIIIa",
        "abstract_compound": null,
        "aliases": [
            "Name: Blood coagulation Factor VIIIa",
            "KEGG: C04001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12442",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Blood coagulation Factor VIIIa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fucosyl-asialo-agalacto-fetuin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fucosyl-asialo-agalacto-fetuin",
            "KEGG: C04008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12443",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fucosyl-asialo-agalacto-fetuin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Multi-methyl-branched acyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Me-Branched-234-Sat-Fatty-Acyl-CoA; Multi-methyl-branched acyl-CoA",
            "KEGG: C04013",
            "MetaCyc: 2-Me-Branched-234-Sat-Fatty-Acyl-CoA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N7O17P3RS",
        "id": "cpd12444",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "Multi-methyl-branched acyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosaminoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosaminoglycan",
            "KEGG: C04018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12445",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetyl-D-galactosaminoglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-glucosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-D-glucosaminide",
            "KEGG: C04019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd12446",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-alpha-D-glucosaminide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.79;1:8:14.20;1:12:12.93;1:16:14.87",
        "pkb": "1:5:-4.97;1:6:-4.16;1:8:-3.52;1:12:-3.63;1:14:-1.57;1:16:-2.98",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphatidylinositol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-inositol-4'-phosphate); Phosphatidylinositol phosphate",
            "KEGG: C04021"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15O16P2R2",
        "id": "cpd12447",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Phosphatidylinositol phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.46;1:8:13.08;1:11:13.98;1:12:14.60;1:14:6.19;1:20:1.08;1:21:1.92",
        "pkb": "1:6:-3.67;1:8:-3.67;1:11:-3.67;1:12:-3.67;1:30:-5.26",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OC1C(O)C(O)C(OP(=O)([O-])[O-])C(O)C1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,omega-Dicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,omega-Dicarboxylic acid",
            "KEGG: C04025"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O4",
        "id": "cpd12448",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "alpha,omega-Dicarboxylic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Substituted L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Substituted L-arginine",
            "KEGG: C04026"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N4O2R",
        "id": "cpd12449",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "alpha-N-Substituted L-arginine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.39",
        "pkb": "1:3:-0.38;1:10:11.65;1:11:8.69",
        "smiles": "*[NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-Hydroxyacyl-hydrolipoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Hydroxyacyl-hydrolipoate",
            "KEGG: C04031"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O4RS2",
        "id": "cpd12450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "(3S)-3-Hydroxyacyl-hydrolipoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.93;1:13:9.82;1:15:14.89;1:17:10.45",
        "pkb": "1:6:-7.80;1:15:-2.85",
        "smiles": "*C(O)C(=O)[C@@H](CC[C@@H](S)CCS)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-beta-D-Galactosylgalactogen",
        "abstract_compound": null,
        "aliases": [
            "Name: (1->6)-beta-D-Galactosylgalactogen; 1,6-beta-D-Galactosylgalactogen",
            "KEGG: C04034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H42O21",
        "id": "cpd12451",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "1,6-beta-D-Galactosylgalactogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3g12dgr_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-beta-D-glucosyl-sn-glycerol; 3-D-Glucosyl-1,2-diacylglycerol; D-Glucosyl-12-diacyl-glycerols; Glcbeta1->3acyl2Gro; Monoglucosyl-diacylglycerol; Monoglucosyldiglyceride; monoglucosyl diacylglycerol",
            "AlgaGEM: S_3_45_D_45_Glucosyl_45_1_44_2_45_diacylglycerol_c",
            "AraGEM: S_3_45_D_45_Glucosyl_45_1_44_2_45_diacylglycerol_c",
            "BiGG: 3g12dgr_SA2",
            "KEGG: C04046",
            "MetaCyc: D-Glucosyl-12-diacyl-glycerols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O10R2",
        "id": "cpd12452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Glcbeta1->3acyl2Gro",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.42;1:13:13.20;1:14:15.03",
        "pkb": "1:2:-4.70;1:4:-4.02;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98;1:20:-5.66;1:22:-5.17",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c N6-methyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c N6-methyl-L-lysine",
            "KEGG: C04061"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N3O2R2",
        "id": "cpd12453",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Cytochrome c N6-methyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.73",
        "pkb": "1:6:-6.58;1:11:1.85;1:14:10.54",
        "smiles": "*NC(=O)[C@H](CCCC[NH2+]C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparin-glucosamine 3-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparin-glucosamine 3-O-sulfate",
            "KEGG: C04072"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14NO23R2S4",
        "id": "cpd12454",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 675.0,
        "name": "Heparin-glucosamine 3-O-sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparosan-N-sulfate L-iduronate",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparosan-N-sulfate L-iduronate",
            "KEGG: C04073"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17NO13R2S",
        "id": "cpd12455",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "Heparosan-N-sulfate L-iduronate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Long-chain-acyl)ethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Long-chain-acyl)ethanolamine",
            "KEGG: C04080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R",
        "id": "cpd12456",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "N-(Long-chain-acyl)ethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.48;1:6:15.58",
        "pkb": "1:6:-2.54;1:7:2.28",
        "smiles": "*C(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein Ntau-methyl-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N(tau)-methyl-L-histidine; Protein N-tele-methyl-L-histidine; Protein Ntau-methyl-L-histidine",
            "KEGG: C04087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N4O2R2",
        "id": "cpd12457",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Protein Ntau-methyl-L-histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.31;1:8:16.62",
        "pkb": "1:7:-7.26;1:10:1.92;1:15:6.14",
        "smiles": "*NC(=O)[C@H](Cc1cn(C)cn1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_430",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:0-ACP; Octadecanoyl-ACP; Octadecanoyl-[acyl-carrier protein]; Stearoyl-ACPs; Stearoyl-PKS2; Stearoyl-[acyl-carrier protein]; a stearoyl-[acp]; a stearoyl-[acyl-carrier-protein]; an octadecanoyl-[acp]; octadecanoyl-[acyl-carrier protein]; octadecanyl-[acp]; stearoyl-ACP; stearoyl-MAS",
            "AraCyc: Stearoyl-ACPs",
            "BiGG: ocdcaACP",
            "BrachyCyc: Stearoyl-ACPs",
            "KEGG: C04088",
            "MetaCyc: Stearoyl-ACPs; Stearoyl-PKS2; stearoyl-MAS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H35OS",
        "id": "cpd12458",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Stearoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ubiquitin C-terminal thiolester",
        "abstract_compound": null,
        "aliases": [
            "Name: Ubiquitin C-terminal thiolester",
            "KEGG: C04090",
            "iRS1563: M_C04090_c; M_C04090_m",
            "iRS1597: C04090_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12459",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ubiquitin C-terminal thiolester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "poly-cis-Polyprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: poly-cis-Polyprenyl diphosphate",
            "KEGG: C04093"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O7P2",
        "id": "cpd12460",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "poly-cis-Polyprenyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-Hydroxymonocarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Hydroxymonocarboxylic acid",
            "KEGG: C04096"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd12461",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "(S)-2-Hydroxymonocarboxylic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-alpha-D-Mannosylheteroglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-alpha-D-Mannosyl-heteroglycan; 2-alpha-D-Mannosylheteroglycan",
            "KEGG: C04097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12462",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-alpha-D-Mannosylheteroglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-alpha-D-Mannosylheteroglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha-D-Mannosyl-heteroglycan; 3-alpha-D-Mannosylheteroglycan",
            "KEGG: C04098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12463",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-alpha-D-Mannosylheteroglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-alpha-D-Glucooligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-alpha-D-Glucooligosaccharide; 1,4-alpha-D-glucooligosaccharide",
            "KEGG: C04099",
            "MetaCyc: CPD-8576"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30O15R2",
        "id": "cpd12464",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "1,4-alpha-D-Glucooligosaccharide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.77;1:11:13.51;1:12:14.63;1:19:11.86;1:22:13.92;1:23:15.06;1:30:12.33;1:33:14.27",
        "pkb": "1:8:-3.92;1:11:-3.68;1:12:-2.98;1:19:-3.95;1:22:-3.69;1:23:-2.98;1:30:-3.90;1:33:-3.44",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)C(*)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Substituted phenylacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Substituted phenylacetonitrile",
            "KEGG: C04116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H6NR",
        "id": "cpd12465",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "4-Substituted phenylacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.79",
        "pkb": "",
        "smiles": "*c1ccc(CC#N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phospho-RNA 3'-mononucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phospho-RNA 3'-mononucleotide",
            "KEGG: C04117"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O22P4R3",
        "id": "cpd12466",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "5'-Phospho-RNA 3'-mononucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Isocitrate dehydrogenase (NADP+)]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Isocitrate dehydrogenase (NADP+)]",
            "KEGG: C04125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12467",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "[Isocitrate dehydrogenase (NADP+)]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Low-density lipoprotein L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: Low-density lipoprotein L-serine",
            "KEGG: C04128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12468",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Low-density lipoprotein L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Membrane-derived oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: derived oligosaccharide",
            "KEGG: C04129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Membrane-derived oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monoamide of a dicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Monoamide of a dicarboxylic acid",
            "KEGG: C04131"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4NO3",
        "id": "cpd12470",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "Monoamide of a dicarboxylic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-galactosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: Alpha-Acetylgalactosaminides; N-Acetyl-alpha-D-galactosaminide",
            "KEGG: C04134",
            "MetaCyc: Alpha-Acetylgalactosaminides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd12471",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-alpha-D-galactosaminide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.79;1:8:14.20;1:10:12.93;1:12:14.87",
        "pkb": "1:5:-4.97;1:6:-4.16;1:8:-3.52;1:10:-3.63;1:12:-2.98;1:15:-1.57",
        "smiles": "*O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosaminyl-R; N-Acetyl-beta-D-galactosaminyl-R",
            "KEGG: C04135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd12472",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-Acetyl-D-galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.20;1:9:12.93;1:11:14.87;1:12:11.79",
        "pkb": "1:4:-4.97;1:5:-4.16;1:7:-3.52;1:9:-3.63;1:11:-2.98;1:15:-1.57",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-glucosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-D-glucosamine 6-phosphate",
            "KEGG: C04136"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11NO9PR",
        "id": "cpd12473",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "N-Acyl-D-glucosamine 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.88;1:6:14.44;1:8:11.71;1:10:12.98;1:14:1.12;1:15:6.25",
        "pkb": "1:6:-3.52;1:7:-4.55;1:8:-4.23;1:10:-3.64;1:19:1.88",
        "smiles": "*C(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-beta-adrenergic receptor",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospho-beta-adrenergic receptor; [beta-Adrenergic receptor] phosphate",
            "KEGG: C04141"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd12474",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Phospho-beta-adrenergic receptor",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein glutamate methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-glutamate O5-methyl ester; Protein L-glutamate methyl ester; Protein glutamate methyl ester",
            "KEGG: C04142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O4R2",
        "id": "cpd12475",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Protein glutamate methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.43;1:9:16.74",
        "pkb": "1:8:-6.66;1:11:1.85;1:14:-7.33",
        "smiles": "*NC(=O)[C@H](CCC(=O)OC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N(omega)-Methyl-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N(omega)-Methyl-L-arginine",
            "KEGG: C04143"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N5O2R2",
        "id": "cpd12476",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Protein N(omega)-Methyl-L-arginine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Tubulin N6-acetyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: [alpha-Tubulin]-N6-acetyl-L-lysine; alpha-Tubulin N6-acetyl-L-lysine",
            "KEGG: C04149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N3O3R2",
        "id": "cpd12477",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "alpha-Tubulin N6-acetyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.79;1:5:13.53;1:14:15.10",
        "pkb": "1:6:-6.58;1:11:1.85;1:17:-1.42",
        "smiles": "*NC(=O)[C@H](CCCCNC(C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rRNA containing N1-methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-Methylguanine in tRNA(Phe); rRNA containing N1-methylguanine",
            "KEGG: C04152; C20688"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O20P3R2",
        "id": "cpd12478",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 687.0,
        "name": "rRNA containing N1-methylguanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rRNA containing N2-methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: rRNA containing N2-methylguanine",
            "KEGG: C04153"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O20P3R2",
        "id": "cpd12479",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 687.0,
        "name": "rRNA containing N2-methylguanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rRNA containing N6-methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Methyladenine in rRNA; rRNA containing N6-methyladenine; rRNA(N6-methyladenine)",
            "KEGG: C04154"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O19P3R2",
        "id": "cpd12480",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 671.0,
        "name": "rRNA containing N6-methyladenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing 5-methylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylcytosine2278-in-25S-rRNA; 5-methylcytosine2870-in-25S-rRNA; tRNA containing 5-methylcytosine; tRNA-Containing-5-Methylcytosine",
            "KEGG: C04155",
            "MetaCyc: 5-methylcytosine2278-in-25S-rRNA; 5-methylcytosine2870-in-25S-rRNA",
            "PoplarCyc: tRNA-Containing-5-Methylcytosine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
        "id": "cpd12481",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 647.0,
        "name": "tRNA containing 5-methylcytosine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.04;1:13:6.26;1:24:2.14;1:36:1.62;1:37:12.95;1:38:12.44;1:39:13.45",
        "pkb": "1:37:-3.67;1:38:-3.81;1:39:-3.65;1:44:4.22",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing N1-methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 25S-rRNA-N1-methyladenine-2142; 25S-rRNA-N1-methyladenine-645; N1-Methyladenine in rRNA; mRNA-Containing-N1-Methyladenine; tRNA containing N1-methyladenine; tRNA-Containing-N1-Methyladenine",
            "BrachyCyc: tRNA-Containing-N1-Methyladenine",
            "ChlamyCyc: tRNA-Containing-N1-Methyladenine",
            "KEGG: C04156; C20647",
            "MaizeCyc: tRNA-Containing-N1-Methyladenine",
            "MetaCyc: 25S-rRNA-N1-methyladenine-2142; 25S-rRNA-N1-methyladenine-645; mRNA-Containing-N1-Methyladenine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd12482",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 671.0,
        "name": "tRNA containing N1-methyladenine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.05;1:13:6.37;1:24:2.19;1:36:1.66;1:47:13.18;1:48:12.46",
        "pkb": "1:39:-3.16;1:46:5.61;1:47:-3.67;1:48:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(C)cnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing N1-methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-Methylguanine in tRNA; tRNA containing N1-methylguanine; tRNA-Containing-N1-Methylguanine; tRNAPhe-Containing-N1-Methylguanine-37",
            "KEGG: C04157",
            "MetaCyc: tRNAPhe-Containing-N1-Methylguanine-37",
            "PoplarCyc: tRNA-Containing-N1-Methylguanine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd12483",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "tRNA containing N1-methylguanine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.05;1:13:1.66;1:24:6.26;1:30:14.25;1:36:2.19;1:48:12.80;1:49:12.29;1:50:13.29",
        "pkb": "1:30:-3.63;1:48:-3.67;1:49:-3.87;1:50:-3.65",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing N2-methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing N2-methylguanine; tRNA-Containing-N2-Methylguanine",
            "BrachyCyc: tRNA-Containing-N2-Methylguanine",
            "ChlamyCyc: tRNA-Containing-N2-Methylguanine",
            "KEGG: C04158",
            "MaizeCyc: tRNA-Containing-N2-Methylguanine",
            "PoplarCyc: tRNA-Containing-N2-Methylguanine"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O20P3R2",
        "id": "cpd12484",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "tRNA containing N2-methylguanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing N6-methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing N6-methyladenine",
            "KEGG: C04159"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O19P3R2",
        "id": "cpd12485",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 671.0,
        "name": "tRNA containing N6-methyladenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing N7-methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing N7-methylguanine",
            "KEGG: C04160"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29N5O20P3R2",
        "id": "cpd12486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 767.0,
        "name": "tRNA containing N7-methylguanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing a thionucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing a thionucleotide",
            "KEGG: C04161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12487",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tRNA containing a thionucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3-Decenoyl-[acyl-carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-Decenoyl-[acyl-carrier protein]; cis-Dec-3-enoyl-[acp]; cis-Dec-3-enoyl-[acyl-carrier protein]",
            "KEGG: C04180"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H37N2O8PRS",
        "id": "cpd12489",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "cis-3-Decenoyl-[acyl-carrier protein]",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-5.77",
        "smiles": "*SC(=O)C/C=C\\CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein phosphatidylinositol",
            "KEGG: C04195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12490",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycoprotein phosphatidylinositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparosan-N-sulfate D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparosan-N-sulfate D-glucuronate",
            "KEGG: C04196"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17NO13R2S",
        "id": "cpd12491",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "Heparosan-N-sulfate D-glucuronate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inhibitor of serine endopeptidase",
        "abstract_compound": null,
        "aliases": [
            "Name: Inhibitor of serine endopeptidase",
            "KEGG: C04198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12492",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Inhibitor of serine endopeptidase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Long-chain-fatty-acyl ethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Long-chain-fatty-acyl ethyl ester",
            "KEGG: C04202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5O2R",
        "id": "cpd12493",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Long-chain-fatty-acyl ethyl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-5.25",
        "smiles": "*C(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide-PP-Dol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichyl diphosphooligosaccharide; Oligosaccharide-PP-Dol; Oligosaccharide-diphosphodolichol",
            "DF_Athaliana: OLIGOSACCHARIDE-DIPHOSPHODOLICHOL",
            "KEGG: C04213"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H69N2O17P2R",
        "id": "cpd12494",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.0,
        "name": "Oligosaccharide-PP-Dol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-[tyrosine-3-monoxygenase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospho-[tyrosine-3-monoxygenase]",
            "KEGG: C04214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12495",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phospho-[tyrosine-3-monoxygenase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospholipid methylene fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospholipid methylene fatty acid",
            "KEGG: C04215"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O8PR3",
        "id": "cpd12496",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Phospholipid methylene fatty acid",
        "notes": [
            "GC"
        ],
        "pka": "1:20:2.72",
        "pkb": "1:4:-7.06;1:18:-5.25",
        "smiles": "*OP(=O)([O-])OC[C@@H](COC(*)=O)OC(=O)CCCCCCCCC(*)=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetylenic fatty acyl thioesters",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetylenic fatty acyl thioesters",
            "KEGG: C04235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H2OR2S",
        "id": "cpd12497",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "3-Acetylenic fatty acyl thioesters",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.87",
        "smiles": "*C#CCC(=O)S*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Dephospho-RNA 3'-mononucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Dephospho-RNA 3'-mononucleotide",
            "KEGG: C04239"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O19P3R3",
        "id": "cpd12498",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "5'-Dephospho-RNA 3'-mononucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-1,4-beta-D-glucosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-(1->4)-beta-D-glucosyl-R; D-Galactosyl-1,4-beta-D-glucosyl-R; D-galactosyl-1,4-beta-D-glucosyl-R; beta-D-Galactosyl-(1->4)-beta-D-glucosyl-R; beta-Gal-14-beta-Glc-R",
            "BrachyCyc: D-GALACTOSYL-14-BETA-D-GLUCOSYL-R",
            "KEGG: C04247",
            "MetaCyc: D-GALACTOSYL-14-BETA-D-GLUCOSYL-R; beta-Gal-14-beta-Glc-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O11R",
        "id": "cpd12499",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "D-Galactosyl-1,4-beta-D-glucosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.81;1:11:14.72;1:14:11.96;1:18:12.51;1:22:14.32;1:23:13.17;1:24:15.19",
        "pkb": "1:9:-3.68;1:11:-2.98;1:14:-3.92;1:15:-4.35;1:18:-3.95;1:22:-3.68;1:23:-3.65;1:24:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucosaminylphosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(alpha-D-Glucosaminyl)-1-phosphatidyl-1D-myo-inositol; 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol; D-Glucosaminylphosphatidylinositol; D-glucosaminylphosphatidylinositol",
            "AraCyc: CPD-1113",
            "BiGG: gpail_hs",
            "BrachyCyc: CPD-1113",
            "KEGG: C04248",
            "MetaCyc: CPD-1113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H28NO17PR2",
        "id": "cpd12500",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "D-Glucosaminylphosphatidylinositol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.32;1:17:12.85;1:18:15.23;1:21:14.50;1:27:1.83;1:35:13.97;1:37:13.32",
        "pkb": "1:13:-3.67;1:17:-3.65;1:18:-3.65;1:21:-3.65;1:32:8.13;1:35:-3.51;1:37:-3.63",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA (containing Holliday junction)",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA (containing Holliday junction)",
            "KEGG: C04249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12501",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "DNA (containing Holliday junction)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA containing 6-O-methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA containing 6-O-methylguanine",
            "KEGG: C04250"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O17P3R2",
        "id": "cpd12502",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "DNA containing 6-O-methylguanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxylimononic acid D-ring-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxylimononic acid D-ring-lactone; deoxylimononic acid D-ring-lactone",
            "KEGG: C04251",
            "MetaCyc: DEOXYLIMONONIC-ACID-D-RING-LACTONE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -258.76,
        "deltagerr": 4.19,
        "formula": "C26H32O9",
        "id": "cpd12503",
        "inchikey": "BQKCYOXFBVKBDA-DYNITIQCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Deoxylimononic acid D-ring-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:4.56;1:32:15.00;1:35:3.90",
        "pkb": "1:14:-7.11;1:22:-4.22;1:25:-2.87;1:32:-2.80",
        "smiles": "CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC(=O)[O-])OC(C)(C)[C@@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichyl beta-D-mannosyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichyl beta-D-mannosyl phosphate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H38O9P",
        "id": "cpd12504",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "Dolichyl beta-D-mannosyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Electron-transferring flavoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Electron-transfer flavoprotein; Electron-transferring flavoprotein",
            "AlgaGEM: S_Electron_45_transferring_32_flavoprotein_c",
            "AraGEM: S_Electron_45_transferring_32_flavoprotein_c",
            "KEGG: C04253",
            "Maize_C4GEM: S_Electron_45_transferring_32_flavoprotein_c",
            "iRS1563: M_C04253_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12505",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Electron-transferring flavoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Formyl-L-methionylaminoacyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-L-methionylaminoacyl-tRNA",
            "KEGG: C04258"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H34N2O19P2R4S",
        "id": "cpd12506",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "N-Formyl-L-methionylaminoacyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-D-Alanyl-poly(ribitol phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: O-D-Alanyl-poly(ribitol phosphate); O-D-alanyl-poly(ribitol phosphate)",
            "KEGG: C04260",
            "MetaCyc: CPD-70"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO8PR2",
        "id": "cpd12507",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "O-D-Alanyl-poly(ribitol phosphate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N-pros-phosphohistidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N(pi)-phospho-L-histidine; Protein N-pros-phospho-L-histidine; Protein N-pros-phosphohistidine; Protein Npi-phospho-L-histidine",
            "KEGG: C04261",
            "iRS1563: M_C04261_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N4O5PR2",
        "id": "cpd12508",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Protein N-pros-phosphohistidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.20;1:8:16.53;1:17:0.30;1:18:6.22",
        "pkb": "1:7:-7.24;1:10:1.94;1:13:3.96;1:17:-8.75",
        "smiles": "*NC(=O)[C@H](Cc1cncn1P(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N-tele-phosphohistidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N(tau)-phospho-L-histidine; Protein N-tele-phospho-L-histidine; Protein N-tele-phosphohistidine",
            "KEGG: C04262"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N4O5PR2",
        "id": "cpd12509",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Protein N-tele-phosphohistidine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.20;1:8:16.52;1:17:0.31;1:19:6.21",
        "pkb": "1:7:-7.26;1:10:1.93;1:15:3.75;1:17:-8.75",
        "smiles": "*NC(=O)[C@H](Cc1cn(P(=O)([O-])[O-])cn1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucosyllipopolysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucosyllipopolysaccharide",
            "KEGG: C04266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12510",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-D-Glucosyllipopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-alpha-D-Mannosyloligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-alpha-D-Mannosyloligosaccharide",
            "KEGG: C04276; G10509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H41O21R",
        "id": "cpd12511",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "1,6-alpha-D-Mannosyloligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citrate (pro-3S)-lyase (thiol form)",
        "abstract_compound": null,
        "aliases": [
            "Name: Citrate (pro-3S)-lyase (thiol form); [Citrate (pro-3S)-lyase](thiol form)",
            "KEGG: C04298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd12512",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "Citrate (pro-3S)-lyase (thiol form)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Long-chain-fatty-acyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Long-chain-fatty-acyl-L-glutamate",
            "KEGG: C04305"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8NO5R",
        "id": "cpd12513",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "N-Long-chain-fatty-acyl-L-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptd2meeta_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidyl-N-dimethylethanolamine",
            "BiGG: ptd2meeta_SC",
            "KEGG: C04308",
            "TS_Athaliana: met461_c; met461_r",
            "iIN800: ptd2meeta_SC",
            "iMM904: ptd2meeta_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16NO8PR2",
        "id": "cpd12514",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Phosphatidyl-N-dimethylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.86",
        "pkb": "1:8:9.09;1:20:-5.57;1:21:-4.96",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein L-isoaspartate methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-isoaspartate alpha-methyl ester; Protein L-isoaspartate methyl ester",
            "KEGG: C04311",
            "iRS1563: M_C04311_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O4R2",
        "id": "cpd12516",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Protein L-isoaspartate methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.26;1:11:16.44",
        "pkb": "1:9:-4.82;1:10:-8.13;1:14:1.90",
        "smiles": "*NC(=O)C[C@H](NC(*)=O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA terminal-2',3'-cyclic-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA terminal-2',3'-cyclic-phosphate",
            "KEGG: C04312"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O18P3R3",
        "id": "cpd12517",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "RNA terminal-2',3'-cyclic-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Substituted alpha-L-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Substituted alpha-L-amino acid",
            "KEGG: C04313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5NO2R2",
        "id": "cpd12518",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "beta-Substituted alpha-L-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.63",
        "pkb": "1:6:9.79",
        "smiles": "*C(*)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphomonoester oligonucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphomonoester oligonucleotides",
            "KEGG: C04328"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O16P3R3",
        "id": "cpd12519",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.0,
        "name": "5'-Phosphomonoester oligonucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citrate (pro-3S)-lyase (acetyl form)",
        "abstract_compound": null,
        "aliases": [
            "Name: Citrate (pro-3S)-lyase (acetyl form); [Citrate (pro-3S)-lyase](acetyl form)",
            "KEGG: C04334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3ORS",
        "id": "cpd12520",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "Citrate (pro-3S)-lyase (acetyl form)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.69",
        "smiles": "*SC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide(terminal -ManGlcNAc)",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligosaccharide(terminal -ManGlcNAc)",
            "KEGG: C04338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12521",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oligosaccharide(terminal -ManGlcNAc)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EF-2 N-(ADP-D-ribosyl)diphthamide",
        "abstract_compound": null,
        "aliases": [
            "Name: EF-2 N-(ADP-D-ribosyl)diphthamide; Elongation factor 2 N-(ADP-D-ribosyl)diphthamide; Peptide N-(ADP-D-ribosyl)diphthamide; peptide N-(ADP-D-ribosyl)diphthamide",
            "BrachyCyc: CPD-10461",
            "KEGG: C04339",
            "SorghumCyc: CPD-10461"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H42N11O16P2R2",
        "id": "cpd12522",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 864.0,
        "name": "EF-2 N-(ADP-D-ribosyl)diphthamide",
        "notes": [
            "GC"
        ],
        "pka": "1:31:12.90;1:40:2.28;1:41:1.85;1:50:12.30",
        "pkb": "1:4:5.75;1:31:-3.85;1:50:-3.85;1:51:4.86;1:53:-7.46;1:59:-1.05",
        "smiles": "*NC(=O)[C@H](Cc1cn([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(CC[C@@H](C(N)=O)[N+](C)(C)C)n1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospholipid cyclopropane fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospholipid cyclopropane fatty acid",
            "KEGG: C04340"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O8PR3",
        "id": "cpd12523",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Phospholipid cyclopropane fatty acid",
        "notes": [
            "GC"
        ],
        "pka": "1:12:2.72",
        "pkb": "1:10:-7.06;1:27:-5.25",
        "smiles": "*OP(=O)([O-])OCC(COC(*)=O)OC(=O)CCCCCCCC1CC1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ribosomal-protein N-acetyl-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ribosomal-protein N-acetyl-L-alanine",
            "KEGG: C04341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9N2O2R",
        "id": "cpd12524",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Ribosomal-protein N-acetyl-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.27;1:5:13.58",
        "pkb": "1:6:-6.81;1:10:-1.93",
        "smiles": "*NC(=O)[C@H](C)NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soluble variant-surface-glycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Soluble variant-surface-glycoprotein",
            "KEGG: C04342"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H102N4O49PR2",
        "id": "cpd12525",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1693.0,
        "name": "Soluble variant-surface-glycoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercapturic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercapturates; Mercapturic acid; N-Acetyl-L-cysteine S-conjugate; S-Substituted N-acetyl-L-cysteine",
            "KEGG: C05727",
            "MetaCyc: Mercapturates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO3RS",
        "id": "cpd12526",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Mercapturic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.37;1:4:3.34",
        "pkb": "1:11:-2.00",
        "smiles": "*SC[C@H](NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-2,3-Dienoyl fatty acyl thioesters",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-2,3-Dienoyl fatty acyl thioesters",
            "KEGG: C04347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3ORS",
        "id": "cpd12527",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "(+)-2,3-Dienoyl fatty acyl thioesters",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.78",
        "smiles": "*SC(=O)C=C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Alkyl-2-acetyl-3-acyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Alkyl-2-acetyl-3-acyl-sn-glycerol; 2-Acetyl-1-O-alkyl-3-acyl-sn-glycerol",
            "KEGG: C04361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O5R2",
        "id": "cpd12528",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "1-O-Alkyl-2-acetyl-3-acyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-4.20;1:11:-7.03;1:13:-5.29",
        "smiles": "*OC[C@H](COC(*)=O)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hexadecenoyl-[acyl-carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexadecenoyl-[acyl-carrier protein]",
            "KEGG: C04364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12529",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Hexadecenoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Hydroxy-terminated oligonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Hydroxy-terminated oligonucleotide",
            "KEGG: C04365"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O13P2R3",
        "id": "cpd12530",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "3'-Hydroxy-terminated oligonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-N-(N-Acetyl-D-glucosaminyl)-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-N-(N-Acetyl-D-glucosaminyl)-protein; Peptide-N4-(N-acetyl-beta-glucosaminyl)asparagine",
            "KEGG: C04375",
            "iRS1563: M_C04375_c",
            "iRS1597: C04375_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H20N4O8R2",
        "id": "cpd12531",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "4-N-(N-Acetyl-D-glucosaminyl)-protein",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.71;1:10:11.00;1:21:14.24;1:22:13.24;1:23:12.01;1:24:14.89",
        "pkb": "1:12:1.93;1:21:-3.50;1:22:-3.63;1:24:-2.98",
        "smiles": "*NC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA 4,6-diamino-5-formamidopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA 4,6-diamino-5-formamidopyrimidine",
            "KEGG: C04381"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29N5O17P3R2",
        "id": "cpd12532",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 706.0,
        "name": "DNA 4,6-diamino-5-formamidopyrimidine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparan sulfate alpha-D-glucosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparan sulfate alpha-D-glucosaminide",
            "KEGG: C04384"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28N2O24RS3",
        "id": "cpd12533",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.0,
        "name": "Heparan sulfate alpha-D-glucosaminide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Palmitoyl-[myelin proteolipid]",
        "abstract_compound": null,
        "aliases": [
            "Name: Myelin proteolipid O-palmitoylprotein; O-Palmitoyl-[myelin proteolipid]",
            "KEGG: C04386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H36N2O4R2",
        "id": "cpd12534",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "O-Palmitoyl-[myelin proteolipid]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.31;1:5:13.17",
        "pkb": "1:6:-8.32;1:10:1.88;1:28:-7.05",
        "smiles": "*NC(=O)[C@H](COC(=O)CCCCCCCCCCCCCCC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosaminyl-polypeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosaminyl-polypeptide; N-Acetyl-alpha-D-galactosaminyl-R; N-Acetyl-alpha-D-galactosaminyl-polypeptide",
            "KEGG: C04387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd12535",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetyl-D-galactosaminyl-polypeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.79;1:8:14.20;1:10:12.93;1:12:14.87",
        "pkb": "1:5:-4.97;1:6:-4.16;1:8:-3.52;1:10:-3.63;1:12:-2.98;1:15:-1.57",
        "smiles": "*O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phospho-microsomal-membrane protein",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phospho-microsomal-membrane protein",
            "KEGG: C04391"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd12536",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "O-Phospho-microsomal-membrane protein",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-[DNA-directed RNA polymerase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospho-[DNA-directed RNA polymerase]",
            "KEGG: C04395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12537",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phospho-[DNA-directed RNA polymerase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procollagen trans-3-hydroxy-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: PROCOLLAGEN-3-HYDROXY-L-PROLINE; Procollagen trans-3-hydroxy-L-proline; procollagen-3-hydroxy-L-proline",
            "KEGG: C04397",
            "MetaCyc: PROCOLLAGEN-3-HYDROXY-L-PROLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O3R2",
        "id": "cpd12539",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Procollagen trans-3-hydroxy-L-proline",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.35;1:7:13.24;1:13:19.94",
        "pkb": "1:4:1.14;1:8:-7.86;1:13:-3.10",
        "smiles": "*NC(=O)[C@@H]1[C@@H](O)CCN1C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procollagen trans-4-hydroxy-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: Procollagen trans-4-hydroxy-L-proline",
            "KEGG: C04398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O3R2",
        "id": "cpd12540",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Procollagen trans-4-hydroxy-L-proline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.50;1:13:14.84",
        "pkb": "1:4:1.14;1:8:-6.80;1:13:-2.89",
        "smiles": "*NC(=O)[C@@H]1C[C@@H](O)CN1C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3'-Cyclicphosphooligoribonucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-Cyclic phosphooligoribonucleotide; 2',3'-Cyclicphosphooligoribonucleotide",
            "KEGG: C04408"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O18P3R3",
        "id": "cpd12541",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "2',3'-Cyclicphosphooligoribonucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-alpha-D-(1,4-alpha-D-Glucano)-glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-alpha-D-(1,4-alpha-D-Glucano)-glucan",
            "KEGG: C04417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd12542",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "6-alpha-D-(1,4-alpha-D-Glucano)-glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "btn_co2",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxybiotin-carboxyl-carrier protein",
            "BiGG: cbtnCCP",
            "JP_Creinhardtii_MSB: M_cbtnCCP_h",
            "KEGG: C04419",
            "Maize_C4GEM: S_Carboxybiotin_45_carboxyl_45_carrier_32_protein_c",
            "iMO1053-PAO1: btn_co2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26N5O6R2S",
        "id": "cpd12543",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Carboxybiotin-carboxyl-carrier protein",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.74;1:11:3.61;1:18:14.92;1:26:16.70;1:27:13.15",
        "pkb": "1:19:-1.08;1:31:1.84",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2C1NC(=O)N2C(=O)[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Alkylaminopurine-7-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Alkylaminopurine-7-beta-D-glucoside",
            "KEGG: C04422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N5O5R",
        "id": "cpd12544",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "N6-Alkylaminopurine-7-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.76;1:19:14.43;1:20:12.36;1:21:13.27;1:22:15.04",
        "pkb": "1:1:-2.67;1:9:3.61;1:10:-7.52;1:19:-3.67;1:20:-3.85;1:21:-3.65;1:22:-2.98",
        "smiles": "*Nc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucosylpoly(ribitol phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucosylpoly(ribitol phosphate)",
            "KEGG: C04429"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20O12PR2",
        "id": "cpd12545",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "beta-D-Glucosylpoly(ribitol phosphate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing 6-isopentenyladenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Dimethylallyladenine in tRNA; tRNA containing 6-isopentenyladenosine",
            "KEGG: C04432"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34N5O19P3R2",
        "id": "cpd12546",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 725.0,
        "name": "tRNA containing 6-isopentenyladenosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1agpe180",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoethanolamine; L-2-Lysophosphatidylethanolamine",
            "BiGG: 1agpe180",
            "JP_Creinhardtii_MSB: M_1agpe180_c",
            "KEGG: C04438",
            "iAF1260: 1agpe180",
            "iMA945: 1agpe180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO7PR",
        "id": "cpd12547",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "L-2-Lysophosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.87;1:15:13.66",
        "pkb": "1:8:10.00;1:15:-3.40;1:16:-5.26",
        "smiles": "*C(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxymethyl ceph-3-em-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxymethyl ceph-3-em-4-carboxylate",
            "KEGG: C04448"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7N2O5R2S",
        "id": "cpd12548",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "3-Hydroxymethyl ceph-3-em-4-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.60;1:12:3.12;1:19:15.06",
        "pkb": "1:16:2.07;1:19:-2.79",
        "smiles": "*C(=O)N[C@]1(*)C(=O)N2C(C(=O)[O-])=C(CO)CSC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Alanyl-alanyl-poly(glycerolphosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-75; D-Alanyl-alanyl-poly(glycerolphosphate)",
            "KEGG: C04457",
            "MetaCyc: CPD-75"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H143N3O33P4R",
        "id": "cpd12549",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "D-Alanyl-alanyl-poly(glycerolphosphate)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.58;1:9:1.32;1:10:6.34;1:15:12.25",
        "pkb": "1:1:-2.98;1:12:-7.71;1:18:-4.48;1:19:8.39",
        "smiles": "*OC[C@H](COP(=O)([O-])OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](NC(C)=O)[C@H]1O)OC(=O)[C@@H](C)[NH3+])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-methylglucuronoxylan",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-Methylglucuronoxylan; 4-O-methylglucuronoxylan; Glucuronoxylan 4-O-methyl-D-glucuronate",
            "KEGG: C04459; G11623"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H33O18R2",
        "id": "cpd12550",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "4-O-methylglucuronoxylan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-2,8-Linked polymer of sialic acid",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12NO8R4",
        "id": "cpd12551",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "alpha-2,8-Linked polymer of sialic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "alpha-L-Fucosyl-1,2-beta-D-galactosyl-R",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O10R",
        "id": "cpd12552",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "alpha-L-Fucosyl-1,2-beta-D-galactosyl-R",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-alpha-D-Galactosyl-[lipopolysaccharide glucose]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha-D-Galactosyl-[lipopolysaccharide glucose]; a 3-alpha-D-galactosyl-[lipopolysaccharide glucose]; a D-galactosyl-lipopolysaccharide",
            "KEGG: C04473",
            "MetaCyc: D-GALACTOSYL-LIPOPOLYSACCHARIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd12553",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-alpha-D-Galactosyl-[lipopolysaccharide glucose]",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.71;1:7:14.87;1:8:13.60;1:9:11.32",
        "pkb": "1:6:-3.65;1:7:-3.66;1:8:-3.94;1:9:-4.38;1:10:-4.30",
        "smiles": "*C1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-2-acylglycerophosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-acylglycerophosphoethanolamine; 1-Organyl-2-acyl-sn-glycero-3-phosphoethanolamine; 1-Radyl-2-acyl-sn-glycero-3-phosphoethanolamine; 2-Acyl-1-alkyl-sn-glycero-3-phosphoethanolamine; O-1-Alkyl-2-acyl-sn-glycero-3-phosphoethanolamine",
            "AlgaGEM: S_1_45_Alkyl_45_2_45_acylglycerophosphoethanolamine_c",
            "AraGEM: S_1_45_Alkyl_45_2_45_acylglycerophosphoethanolamine_c",
            "KEGG: C04475",
            "Maize_C4GEM: S_1_45_Alkyl_45_2_45_acylglycerophosphoethanolamine_c",
            "iRS1563: M_C04475_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO7PR2",
        "id": "cpd12554",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "1-Alkyl-2-acylglycerophosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.87",
        "pkb": "1:2:-4.20;1:10:-5.31;1:17:10.00",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Alkyl-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-sn-glycero-3-phosphoethanolamine; 1-alkyl-2-lysosnn-glycero-3-phosphoethanolamine; 1-alkyl-sn-glycero-3-phosphoethanolamine; 1-organyl-2-lyso-sn-glycero-3-phosphoethanolamine; 1-radyl-2-lyso-sn-glycero-3-phosphoethanolamine",
            "AraCyc: ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE",
            "KEGG: C04476",
            "MetaCyc: ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H13NO6PR",
        "id": "cpd12555",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "1-Alkyl-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.87;1:13:13.76",
        "pkb": "1:8:10.00;1:12:-4.24;1:13:-3.36",
        "smiles": "*OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phosphatidyl-1'-(3'-O-L-lysyl)glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-L-Lysyl-1-O-phosphatidylglycerol; 3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL; 3-Phosphatidyl-1'-(3'-O-L-lysyl)glycerol; 3-phosphatidyl-(3'-O-L-lysyl)glycerol; 3-phosphatidyl-1'-(3'-O-L-lysyl)glycerol",
            "KEGG: C04482",
            "MetaCyc: 3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26N2O11PR2",
        "id": "cpd12556",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "3-Phosphatidyl-1'-(3'-O-L-lysyl)glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.89;1:13:13.66",
        "pkb": "1:13:-3.40;1:17:-5.56;1:20:-4.96;1:28:-7.52;1:29:7.40;1:30:10.21",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COC(=O)[C@@H]([NH3+])CCCC[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mannosyl-oligosaccharide Glc3Man9GlcNAc2",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannosyl-oligosaccharide Glc3Man9GlcNAc2",
            "KEGG: C04496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12558",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mannosyl-oligosaccharide Glc3Man9GlcNAc2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminyldiphosphodolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyl-diphosphodolichol; N-Acetyl-D-glucosaminyldiphosphodolichol",
            "AlgaGEM: S_N_45_Acetyl_45_D_45_glucosaminyldiphosphodolichol_c",
            "AraGEM: S_N_45_Acetyl_45_D_45_glucosaminyldiphosphodolichol_c",
            "KEGG: C04500; G00001",
            "Maize_C4GEM: S_N_45_Acetyl_45_D_45_glucosaminyldiphosphodolichol_c",
            "iRS1563: M_C04500_c; M_G00001_c; M_G00001_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H57NO12P2",
        "id": "cpd12559",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 721.0,
        "name": "N-Acetyl-D-glucosaminyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3'-Acetyl-2-deoxystreptamine antibiotic",
        "abstract_compound": null,
        "aliases": [
            "Name: N3'-Acetyl-2-deoxystreptamine antibiotic",
            "KEGG: C04504"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15N2O4R2",
        "id": "cpd12560",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "N3'-Acetyl-2-deoxystreptamine antibiotic",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.99;1:8:13.25",
        "pkb": "1:4:-4.24;1:8:-3.56;1:12:-5.10;1:13:9.01;1:15:-1.31",
        "smiles": "*O[C@H]1[C@H]([NH3+])C[C@H](NC(C)=O)[C@@H](O*)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polysialic acid acetylated at O-7",
        "abstract_compound": null,
        "aliases": [
            "Name: Polysialic acid acetylated at O-7",
            "KEGG: C04505"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO9R3",
        "id": "cpd12561",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Polysialic acid acetylated at O-7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein C-terminal S-farnesyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein C-terminal S-farnesyl-L-cysteine",
            "KEGG: C04506",
            "TS_Athaliana: met1066_c; met1066_r",
            "iRS1563: M_C04506_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H35N3O4R2S",
        "id": "cpd12562",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Protein C-terminal S-farnesyl-L-cysteine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucosylpoly(glycerol phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucosylpoly(glycerol phosphate); alpha-D-glucosylpoly (glycerol phosphate); o-(alpha-D-glucosyl)-polyglycerol phosphate",
            "KEGG: C04508",
            "MetaCyc: ALPHA-D-GLUCOSYLPOLYGLYCEROL-PHOSPHATE",
            "PlantCyc: ALPHA-D-GLUCOSYLPOLYGLYCEROL-PHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H48O31P3R",
        "id": "cpd12563",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "alpha-D-Glucosylpoly(glycerol phosphate)",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.74;1:9:1.98;1:18:1.15;1:19:6.26;1:27:14.47;1:28:15.05;1:29:13.09;1:30:12.20",
        "pkb": "1:6:-3.39;1:27:-3.68;1:28:-2.98;1:29:-3.65;1:30:-3.95",
        "smiles": "*OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA 3-(3-amino-3-carboxypropyl)-uridine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA 3-(3-amino-3-carboxypropyl)-uridine",
            "KEGG: C04510"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H32N3O23P3R2",
        "id": "cpd12564",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 813.0,
        "name": "tRNA 3-(3-amino-3-carboxypropyl)-uridine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA(Asp)-O-5''-beta-D-mannosylqueuosine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Asp)-O-5''-beta-D-mannosylqueuosine",
            "KEGG: C04511"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H62N5O36P4R4",
        "id": "cpd12565",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1351.0,
        "name": "tRNA(Asp)-O-5''-beta-D-mannosylqueuosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ttda10CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,trans-2,3,4,5-Tetradehydroacyl-CoA",
            "KEGG: C04512",
            "iMO1056: ttda10CoA",
            "iRS1563: M_C04512_c",
            "iRS1597: C04512_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H35N7O17P3RS",
        "id": "cpd12566",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 844.0,
        "name": "trans,trans-2,3,4,5-Tetradehydroacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-Hydroxyacyl-N-acylthioethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Hydroxyacyl-N-acylthioethanolamine",
            "KEGG: C04515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9NO3R2S",
        "id": "cpd12567",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "(3S)-3-Hydroxyacyl-N-acylthioethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.32;1:10:16.37",
        "pkb": "1:10:-2.17;1:11:2.33;1:12:-6.11",
        "smiles": "*C(=O)NCCSC(=O)C[C@H](*)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chitobiosyldiphosphodolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitobiosyldiphosphodolichol; N,N'-Diacetylchitobiosyldiphosphodolichol",
            "AlgaGEM: S_N_44_N_39__45_Chitobiosyldiphosphodolichol_c",
            "AraGEM: S_N_44_N_39__45_Chitobiosyldiphosphodolichol_c",
            "KEGG: C04537",
            "Maize_C4GEM: S_N_44_N_39__45_Chitobiosyldiphosphodolichol_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H70N2O17P2",
        "id": "cpd12568",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.0,
        "name": "Chitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminyllipopolysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyllipopolysaccharide",
            "KEGG: C04539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12569",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetyl-D-glucosaminyllipopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein beta-D-galactosyl-L-hydroxylysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein beta-D-galactosyl-L-hydroxylysine",
            "KEGG: C04542"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24N3O8R2",
        "id": "cpd12570",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Protein beta-D-galactosyl-L-hydroxylysine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.50;1:8:15.06;1:10:14.46;1:11:12.17;1:14:16.77;1:16:12.95",
        "pkb": "1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-3.95;1:20:1.85;1:25:9.48",
        "smiles": "*NC(=O)[C@H](CC[C@H](C[NH3+])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing 2'-O-methylguanosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-MeGuan-34-tRNAs; 2-O-methylguanosine-2922-in-27S-pre-rRNA; tRNA containing 2'-O-methylguanosine; tRNA-Containing-2-O-Methylguanosine",
            "ChlamyCyc: tRNA-Containing-2-O-Methylguanosine",
            "KEGG: C04545",
            "MetaCyc: 2-O-MeGuan-34-tRNAs; 2-O-methylguanosine-2922-in-27S-pre-rRNA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd12571",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "tRNA containing 2'-O-methylguanosine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.05;1:13:6.26;1:24:2.19;1:30:14.24;1:36:1.66;1:41:10.16;1:48:12.60;1:50:13.21",
        "pkb": "1:30:-3.63;1:48:-3.67;1:50:-3.65",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pi3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate); 1-Phosphatidyl-1D-myo-inositol 3-phosphate",
            "AlgaGEM: S_1_45_Phosphatidyl_45_1D_45_myo_45_inositol_32_3_45_phosphate_c",
            "AraGEM: S_1_45_Phosphatidyl_45_1D_45_myo_45_inositol_32_3_45_phosphate_c",
            "KEGG: C04549",
            "Maize_C4GEM: S_1_45_Phosphatidyl_45_1D_45_myo_45_inositol_32_3_45_phosphate_c",
            "iIN800: pi3p"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15O16P2R2",
        "id": "cpd12572",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "1-Phosphatidyl-1D-myo-inositol 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.10;1:8:12.46;1:11:14.89;1:14:6.19;1:16:13.75;1:18:1.08;1:19:1.92",
        "pkb": "1:6:-3.67;1:8:-3.69;1:11:-3.65;1:16:-3.67;1:31:-5.26",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Isocitrate dehydrogenase (NADP+)] phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Isocitrate dehydrogenase (NADP+)] phosphate",
            "KEGG: C04564"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd12573",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "[Isocitrate dehydrogenase (NADP+)] phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Low-density lipoprotein O-phospho-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: Low-density lipoprotein O-phospho-L-serine",
            "KEGG: C04565"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd12574",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Low-density lipoprotein O-phospho-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:14:1.25;1:15:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Membrane-derived-oligosaccharide D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: Membrane-derived-oligosaccharide D-glucose; derived-oligosaccharide D-glucose",
            "KEGG: C04566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12575",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Membrane-derived-oligosaccharide D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced electron-transferring flavoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced electron-transfer flavoprotein; Reduced electron-transferring flavoprotein",
            "AlgaGEM: S_Reduced_32_electron_45_transferring_32_flavoprotein_c",
            "AraGEM: S_Reduced_32_electron_45_transferring_32_flavoprotein_c",
            "KEGG: C04570",
            "Maize_C4GEM: S_Reduced_32_electron_45_transferring_32_flavoprotein_c",
            "TS_Athaliana: met809_c; met809_p; met809_x"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12576",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced electron-transferring flavoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinol-(cellular-retinol-binding-protein)",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O",
        "id": "cpd12577",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Retinol-(cellular-retinol-binding-protein)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Aerobacter aerogenes capsular polysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Aerobacter aerogenes capsular polysaccharide",
            "KEGG: C04609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12578",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Aerobacter aerogenes capsular polysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Mannosylchitobiosyldiphosphodolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Mannosylchitobiosyldiphosphodolichol",
            "KEGG: C04615"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H80N2O22P2",
        "id": "cpd12579",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1086.0,
        "name": "alpha-D-Mannosylchitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-N-acetyl-alpha-D-galactosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-N-acetyl-alpha-D-galactosaminide",
            "KEGG: C04627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd12580",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "D-Galactosyl-N-acetyl-alpha-D-galactosaminide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.00;1:11:14.69;1:12:11.66;1:19:12.30;1:25:14.25;1:26:13.52;1:27:15.17",
        "pkb": "1:8:-3.52;1:11:-2.98;1:19:-3.95;1:22:-1.57;1:25:-3.68;1:26:-3.65;1:27:-2.98",
        "smiles": "*O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Hydroxymethylglutaryl-CoA reductase (NADPH)]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Hydroxymethylglutaryl-CoA reductase (NADPH)]",
            "KEGG: C04632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12581",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "[Hydroxymethylglutaryl-CoA reductase (NADPH)]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptd145bp_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate); 1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate; 1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate; 1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate, yeast-specific; Phosphatidyl-myo-inositol 4,5-bisphosphate; Phosphatidylinositol-4,5-bisphosphate",
            "AlgaGEM: S_1_45_Phosphatidyl_45_D_45_myo_45_inositol_32_4_44_5_45_bisphosphate_c",
            "AraGEM: S_1_45_Phosphatidyl_45_D_45_myo_45_inositol_32_4_44_5_45_bisphosphate_c",
            "BiGG: ptd145bp_SC",
            "KEGG: C04637",
            "Maize_C4GEM: S_1_45_Phosphatidyl_45_D_45_myo_45_inositol_32_4_44_5_45_bisphosphate_c"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14O19P3R2",
        "id": "cpd12582",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "Phosphatidylinositol-4,5-bisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:0.63;1:5:5.72;1:12:12.59;1:14:13.26;1:17:14.28;1:18:1.21;1:19:6.34;1:23:1.94",
        "pkb": "1:12:-3.69;1:14:-3.67;1:17:-3.67",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparan sulfate N-acetyl-alpha-D-glucosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparan sulfate N-acetyl-alpha-D-glucosaminide",
            "KEGG: C04649"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29N2O25RS3",
        "id": "cpd12583",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 798.0,
        "name": "Heparan sulfate N-acetyl-alpha-D-glucosaminide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R; 1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R",
            "KEGG: C04657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd12584",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.00;1:11:14.69;1:12:11.66;1:19:12.30;1:25:14.25;1:26:13.52;1:27:15.17",
        "pkb": "1:8:-3.52;1:11:-2.98;1:19:-3.95;1:22:-1.57;1:25:-3.68;1:26:-3.65;1:27:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside",
            "KEGG: C04662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6O6R",
        "id": "cpd12585",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.44;1:10:12.41;1:11:2.78",
        "pkb": "1:3:-5.37;1:8:-3.45;1:9:-4.29;1:10:-3.92",
        "smiles": "*O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyl-poly(ribitol phosphate); N-acetyl-D-glucosaminyl-poly(ribitol phosphate)",
            "KEGG: C04667",
            "MetaCyc: N-ACETYL-D-GLUCOSAMINYL-POLYRIBITOL-PHO"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H23NO12PR2",
        "id": "cpd12586",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate; dolichyl N-acetyl-alpha-D-glucosaminyl phosphate",
            "KEGG: C04678",
            "MetaCyc: CPD-167"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H57NO9P",
        "id": "cpd12587",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 642.0,
        "name": "Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[eIF5A-precursor]-hypusine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N6-[(R)-4-amino-2-hydroxybutyl]-L-lysine; [eIF5A-precursor]-hypusine",
            "KEGG: C04679"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H24N4O3R2",
        "id": "cpd12588",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "[eIF5A-precursor]-hypusine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.89;1:6:13.44;1:19:14.87",
        "pkb": "1:7:-6.58;1:12:1.85;1:14:10.33;1:19:-2.86;1:20:9.66",
        "smiles": "*NC(=O)[C@H](CCCC[NH2+]C[C@H](O)CC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinyl-ester-(cellular-retinol-binding-protein)",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinyl-ester-(cellular-retinol-binding-protein)",
            "KEGG: C04680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29O2R",
        "id": "cpd12589",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Retinyl-ester-(cellular-retinol-binding-protein)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:23:-5.26",
        "smiles": "*C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Holo-[acetyl-CoA carboxylase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin-[acetyl-CoA carboxylase]; Biotin-[acetyl-CoA:carbon-dioxide ligase (ADP-forming)]; Holo-[acetyl-CoA carboxylase]; Holo-[acetyl-CoA:carbon-dioxide ligase (ADP-forming)]; [Acetyl-CoA:carbon-dioxide ligase (ADP-forming)]",
            "KEGG: C04681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N5O4R2S",
        "id": "cpd12590",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Holo-[acetyl-CoA carboxylase]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.96;1:15:16.70;1:16:13.15;1:28:13.74",
        "pkb": "1:8:-1.02;1:20:1.85;1:29:-1.93",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Holo-[methylmalonyl-CoA-carboxyltransferase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin-[methylmalonyl-CoA-carboxyltransferase]; Biotin-[methylmalonyl-CoA:pyruvate carboxytransferase]; Holo-[methylmalonyl-CoA-carboxyltransferase]; Holo-[methylmalonyl-CoA:pyruvate carboxytransferase]; [Methylmalonyl-CoA:pyruvate carboxytransferase]",
            "KEGG: C04682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N5O4R2S",
        "id": "cpd12591",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Holo-[methylmalonyl-CoA-carboxyltransferase]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.96;1:15:16.70;1:16:13.15;1:28:13.74",
        "pkb": "1:8:-1.02;1:20:1.85;1:29:-1.93",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R; alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R",
            "KEGG: C04683",
            "MetaCyc: ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27NO14R",
        "id": "cpd12592",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.57;1:14:14.49;1:16:12.92;1:26:13.37;1:27:14.04;1:28:12.49;1:32:12.01;1:33:14.98",
        "pkb": "1:14:-3.10;1:16:-3.66;1:26:-3.63;1:27:-3.52;1:32:-3.93;1:33:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylguanosine 5'-triphospho-5'-polynucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methylguanosine 5'-triphospho-5'-polynucleotide",
            "KEGG: C04696"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H37N5O29P5R3",
        "id": "cpd12593",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.0,
        "name": "7-Methylguanosine 5'-triphospho-5'-polynucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galactosyl-beta-D-galactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Diacyl-2-O-(alpha-D-galactosyl(1->4)-O-beta-D-galactosyl)-sn- glycerol; 1,3-Diacyl-2-O-(alpha-D-galactosyl(1->4)-O-beta-D-galactosyl)-sn-glycerol; alpha-D-Galactosyl-beta-D-galactosyldiacylglycerol",
            "KEGG: C04714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26O15R2",
        "id": "cpd12594",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "alpha-D-Galactosyl-beta-D-galactosyldiacylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.80;1:11:14.72;1:14:11.94;1:18:12.49;1:22:14.32;1:25:13.16;1:26:15.19",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.95;1:15:-4.39;1:18:-3.95;1:22:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "*C(=O)OCC(COC(*)=O)O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide containing 6-methyl-D-glucose units",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-alpha-D-Glucooligosaccharide containing 6-O-methyl-D-glucose units; Oligosaccharide containing 6-methyl-D-glucose units; oligosaccharide containing 6-methyl-D-glucose units",
            "KEGG: C04725",
            "MetaCyc: CPD-8577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32O15R2",
        "id": "cpd12595",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "Oligosaccharide containing 6-methyl-D-glucose units",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.77;1:11:13.52;1:12:15.10;1:19:11.86;1:22:13.93;1:30:12.33;1:33:14.29;1:34:14.65",
        "pkb": "1:8:-3.92;1:11:-3.68;1:12:-2.98;1:19:-3.95;1:22:-3.69;1:30:-3.90;1:33:-3.44;1:34:-2.94",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](COC)[C@@H](O[C@H]3O[C@H](CO)C(*)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)]",
        "abstract_compound": null,
        "aliases": [
            "Name: [3-Methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring)]; [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)]",
            "KEGG: C04726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12596",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "[3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)]",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Holo-[propionyl-CoA-carboxylase (ATP-hydrolysing)]",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin-[propionyl-CoA-carboxylase (ATP-hydrolysing)]; Biotin-[propionyl-CoA:carbon-dioxide ligase (ADP-forming)]; Holo-[propionyl-CoA-carboxylase (ATP-hydrolysing)]; Holo-[propionyl-CoA:carbon-dioxide ligase (ADP-forming)]; [Propanoyl-CoA:carbon-dioxide ligase (ADP-forming)]; [Propionyl-CoA:carbon-dioxide ligase (ADP-forming)]",
            "KEGG: C04727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N5O4R2S",
        "id": "cpd12597",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Holo-[propionyl-CoA-carboxylase (ATP-hydrolysing)]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.96;1:15:16.70;1:16:13.15;1:28:13.74",
        "pkb": "1:8:-1.02;1:20:1.85;1:29:-1.93",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing 5-methylaminomethyl-2-thiouridylate",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing 5-methylaminomethyl-2-thiouridylate; tRNA containing mnm5s2U",
            "KEGG: C04728"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31N3O20P3R2S",
        "id": "cpd12598",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 694.0,
        "name": "tRNA containing 5-methylaminomethyl-2-thiouridylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GM3",
        "abstract_compound": null,
        "aliases": [
            "Name: (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide; (N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; CPD-7181; GM3; Hematoside; N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D- glucosylceramide; N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D- glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; hematoside",
            "AlgaGEM: S_GM3_c",
            "AraGEM: S_GM3_c",
            "KEGG: C04730; G00108; G01185; G01969; G06556",
            "Maize_C4GEM: S_GM3_c",
            "MetaCyc: CPD-7181"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H72N2O21R",
        "id": "cpd12599",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 941.0,
        "name": "GM3",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.88;1:8:13.48;1:19:13.09;1:22:12.35;1:53:2.88;1:61:14.06;1:63:12.73",
        "pkb": "1:6:-3.96;1:8:-3.66;1:19:-3.69;1:22:-3.95;1:32:1.81;1:61:-3.63",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apo-[acetyl-CoA carboxylase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Apo-[acetyl-CoA carboxylase]; Apo-[acetyl-CoA:carbon-dioxide ligase (ADP-forming)]",
            "KEGG: C04735"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Apo-[acetyl-CoA carboxylase]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.04;1:9:13.74",
        "pkb": "1:1:10.21;1:10:-6.58;1:13:1.85",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apo-[methylmalonyl-CoA-carboxyltransferase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Apo-[methylmalonyl-CoA-carboxyltransferase]; Apo-[methylmalonyl-CoA:pyruvate carboxytransferase]",
            "KEGG: C04736"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Apo-[methylmalonyl-CoA-carboxyltransferase]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.04;1:9:13.74",
        "pkb": "1:1:10.21;1:10:-6.58;1:13:1.85",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]",
            "KEGG: C04747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein C-terminal S-farnesyl-L-cysteine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein C-terminal S-farnesyl-L-cysteine methyl ester",
            "KEGG: C04748",
            "TS_Athaliana: met1067_c; met1067_r",
            "iRS1563: M_C04748_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H38N3O4R2S",
        "id": "cpd12603",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "Protein C-terminal S-farnesyl-L-cysteine methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[[Hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]",
        "abstract_compound": null,
        "aliases": [
            "Name: [[Hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]",
            "KEGG: C04749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12604",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[[Hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein D-galactosyl-1,3-N-acetyl-D-galactosamine; beta-D-Galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-R; beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R; beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R; beta-Gal-13-alpha-GalNac-R",
            "KEGG: C04750",
            "MetaCyc: beta-Gal-13-alpha-GalNac-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd12605",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.64;1:9:12.91;1:21:12.28;1:22:14.72;1:25:14.26;1:26:13.42;1:27:15.19",
        "pkb": "1:9:-3.64;1:18:-1.57;1:21:-3.95;1:22:-2.98;1:25:-3.68;1:26:-3.65;1:27:-2.98",
        "smiles": "*O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plasmenylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkenyl-2-acylglycerophosphoethanolamine; 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphoethanolamine; Ethanolamineplasmalogen; O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine; Phosphatidalethanolamine; Plasmenylethanolamine",
            "AlgaGEM: S_O_45_1_45_Alk_45_1_45_enyl_45_2_45_acyl_45_sn_45_glycero_45_3_45_phosphoethanolamine_c",
            "AraGEM: S_O_45_1_45_Alk_45_1_45_enyl_45_2_45_acyl_45_sn_45_glycero_45_3_45_phosphoethanolamine_c",
            "KEGG: C04756",
            "Maize_C4GEM: S_O_45_1_45_Alk_45_1_45_enyl_45_2_45_acyl_45_sn_45_glycero_45_3_45_phosphoethanolamine_c",
            "TS_Athaliana: met241_c; met241_p; met241_r; met241_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO7PR2",
        "id": "cpd12606",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Plasmenylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.87",
        "pkb": "1:6:-4.60;1:10:-5.38;1:18:10.00",
        "smiles": "*/C=C\\OCC(COP(=O)([O-])OCC[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-D-Glucosyl-5-D-(galactosyloxy)-L-lysine-procollagen",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-D-Glucosyl-5-D-(galactosyloxy)-L-lysine-procollagen; 1,2-D-glucosyl-5-D-(galactosyloxy)-L-lysine-[procollagen]; Procollagen alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine; a [procollagen]-(5R)-5-O-[alpha-D-glucosyl-(1->2)-beta-D-galactosyl]-5-hydroxy-L-lysine",
            "KEGG: C04759",
            "MetaCyc: 12-D-GLUCOSYL-5-D-GALACTOSYLOXY-L-LYS"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H34N3O13R2",
        "id": "cpd12607",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "1,2-D-Glucosyl-5-D-(galactosyloxy)-L-lysine-procollagen",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.05;1:10:14.85;1:11:12.61;1:17:14.16;1:21:13.49;1:27:13.05",
        "pkb": "1:6:-3.65;1:10:-3.68;1:11:-3.95;1:17:-3.65;1:21:-3.69;1:31:1.85;1:36:9.48",
        "smiles": "*NC(=O)[C@H](CC[C@H](C[NH3+])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apo-[propionyl-CoA-carboxylase (ATP-hydrolysing)]",
        "abstract_compound": null,
        "aliases": [
            "Name: Apo-[propionyl-CoA-carboxylase (ATP-hydrolysing)]; Apo-[propionyl-CoA:carbon-dioxide ligase (ADP-forming)]",
            "KEGG: C04763"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12608",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Apo-[propionyl-CoA-carboxylase (ATP-hydrolysing)]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.04;1:9:13.74",
        "pkb": "1:1:10.21;1:10:-6.58;1:13:1.85",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-terminal glycine residue of the polypeptide ubiquitin",
        "abstract_compound": null,
        "aliases": [
            "Name: C-terminal glycine residue of the polypeptide ubiquitin",
            "KEGG: C04764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C-terminal glycine residue of the polypeptide ubiquitin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycolipid(non-reducing N- or O-acylneuraminyl residue)",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycolipid(non-reducing N- or O-acylneuraminyl residue)",
            "KEGG: C04765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12610",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycolipid(non-reducing N- or O-acylneuraminyl residue)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Hydroxymethylglutaryl-CoA reductase (NADPH)] phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Hydroxymethylglutaryl-CoA reductase (NADPH)] phosphate",
            "KEGG: C04768"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O6PR2",
        "id": "cpd12611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "[Hydroxymethylglutaryl-CoA reductase (NADPH)] phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.58;1:5:13.40;1:13:1.25;1:14:6.40",
        "pkb": "1:6:-8.31;1:10:2.00",
        "smiles": "*NC(=O)[C@H](COP(=O)([O-])[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide",
            "KEGG: C04772"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H51O26R",
        "id": "cpd12612",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "High-mannose glycopeptide containing -{Man(GlcNAc)2}Asn-",
        "abstract_compound": null,
        "aliases": [
            "Name: High-mannose glycopeptide containing -{Man(GlcNAc)2}Asn-",
            "KEGG: C04777"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12613",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "High-mannose glycopeptide containing -{Man(GlcNAc)2}Asn-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rRNA containing a single residue of 2'-O-methyladenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: rRNA containing a single residue of 2'-O-methyladenosine",
            "KEGG: C04779"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28N5O19P3R2",
        "id": "cpd12614",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 671.0,
        "name": "rRNA containing a single residue of 2'-O-methyladenosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein(non-reducing N- or O-acylneuraminyl residue)",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein(non-reducing N- or O-acylneuraminyl residue)",
            "KEGG: C04781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12615",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycoprotein(non-reducing N- or O-acylneuraminyl residue)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-beta-D-Galactosyl-4-D-galactosyl-O-beta-D-xylosylprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-D-Galactosyl-4-D-galactosyl-O-beta-D-xylosylprotein"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H36N3O19R2",
        "id": "cpd12616",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 660.0,
        "name": "3-beta-D-Galactosyl-4-D-galactosyl-O-beta-D-xylosylprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein; glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein",
            "KEGG: C04788",
            "MetaCyc: GLYCANO-13-ETCETERA-GLYCOPROTEIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21NO12R",
        "id": "cpd12617",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.61;1:16:15.10;1:17:13.34;1:18:12.83;1:19:14.13;1:20:12.22;1:23:3.06",
        "pkb": "1:15:-2.98;1:16:-2.98;1:17:-3.63;1:18:-3.66;1:19:-3.52;1:20:-3.93",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-mannosaminouronosyl-1,4-lipopolysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-mannosaminouronosyl-1,4-lipopolysaccharide; N-acetyl-beta-D-mannosaminouronosyl-1,4-lipopolysaccharide",
            "KEGG: C04790",
            "MetaCyc: N-ACETYL-BETA-D-MANNOSAMINOURONOSYL-14-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12618",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetyl-beta-D-mannosaminouronosyl-1,4-lipopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colominate",
        "abstract_compound": null,
        "aliases": [
            "Name: Colominate; Colominic acid(non-reducing N- or O-acylneuraminyl residue)",
            "KEGG: C04799"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H32N2O16R2",
        "id": "cpd12619",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "Colominate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucuronyl-N-acetyl-1,3-beta-D-galactosaminylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucuronyl-N-acetyl-1,3-beta-D-galactosaminylproteoglycan",
            "KEGG: C04800"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H61N3O34R2",
        "id": "cpd12620",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1141.0,
        "name": "D-Glucuronyl-N-acetyl-1,3-beta-D-galactosaminylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:41:12.09;1:42:12.90;1:45:19.28;1:50:3.47;1:54:12.46;1:63:11.64;1:71:19.89;1:76:2.87",
        "pkb": "1:41:-3.95;1:42:-3.95;1:54:-3.95",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Holo-[methylcrotonoyl-CoA-carboxylase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]; Biotin-[methylcrotonoyl-CoA-carboxylase]; Holo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]; Holo-[methylcrotonoyl-CoA-carboxylase]; [3-Methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]; [3-methylcrotonoyl-CoA:carbon-dioxide ligase(ADP-forming)]",
            "AraCyc: CPD-8602",
            "ChlamyCyc: CPD-8602",
            "CornCyc: CPD-8602",
            "KEGG: C04801",
            "MetaCyc: CPD-8602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N5O4R2S",
        "id": "cpd12621",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Holo-[methylcrotonoyl-CoA-carboxylase]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.96;1:15:16.70;1:16:13.15;1:28:13.74",
        "pkb": "1:8:-1.02;1:20:1.85;1:29:-1.93",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m7G(5')pppRm-RNA (mRNA containing a 2'-O-methylpurine cap)",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-(N7-Methyl 5'-triphosphoguanosine)-(2'-O-methyl-purine-ribonucleotide)-[mRNA]; m7G(5')pppRm-RNA (mRNA containing a 2'-O-methylpurine cap); m7G(5')pppRm-mRNA",
            "KEGG: C04802"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39N5O29P5R3",
        "id": "cpd12622",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1055.0,
        "name": "m7G(5')pppRm-RNA (mRNA containing a 2'-O-methylpurine cap)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide(non-reducing N- or O-acylneuraminyl residue)",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligosaccharide(non-reducing N- or O-acylneuraminyl residue)",
            "KEGG: C04803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12623",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oligosaccharide(non-reducing N- or O-acylneuraminyl residue)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid",
            "KEGG: C04808"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 573.41,
        "deltagerr": 7.26,
        "formula": "C79H130O24P2",
        "id": "cpd12624",
        "inchikey": "PTVYOHQZLXNCIG-IXAGMXAFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1524.0,
        "name": "D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:3.17;1:63:1.73;1:72:13.45;1:74:11.80;1:83:13.02;1:84:12.61;1:94:12.24;1:95:14.05",
        "pkb": "1:72:-3.66;1:74:-3.97;1:83:-3.68;1:84:-3.95;1:94:-3.95;1:95:-3.66",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Membrane-derived-oligosaccharide 6-(glycerophospho)-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: Membrane-derived-oligosaccharide 6-(glycerophospho)-D-glucose; derived-oligosaccharide 6-(glycerophospho)-D-glucose",
            "KEGG: C04809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12625",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Membrane-derived-oligosaccharide 6-(glycerophospho)-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharides with 4-deoxy-alpha-D-gluc-4-enuronosyl group",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligosaccharide with 4-deoxy-alpha-D-galact-4-enuronosyl group; Oligosaccharide with 4-deoxy-alpha-D-gluc-4-enuronosyl group; Oligosaccharides with 4-deoxy-alpha-D-gluc-4-enuronosyl group",
            "KEGG: C04810",
            "iRS1597: C04810_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13O12R",
        "id": "cpd12626",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oligosaccharides with 4-deoxy-alpha-D-gluc-4-enuronosyl group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dephospho-[[hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Dephospho-[[hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]",
            "KEGG: C04816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Dephospho-[[hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine",
            "KEGG: C04817"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H34N3O13R2",
        "id": "cpd12628",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.05;1:10:14.85;1:11:12.61;1:17:14.16;1:21:13.49;1:27:13.05",
        "pkb": "1:6:-3.65;1:10:-3.68;1:11:-3.95;1:17:-3.65;1:21:-3.69;1:31:1.85;1:36:9.48",
        "smiles": "*NC(=O)[C@H](CC[C@H](C[NH3+])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein",
            "KEGG: C04825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H34N2O17R2",
        "id": "cpd12629",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.58;1:10:12.96;1:15:13.80;1:38:14.30;1:40:13.35;1:41:11.78;1:42:12.22",
        "pkb": "1:6:-3.95;1:10:-3.68;1:19:1.88;1:38:-3.66;1:40:-3.68;1:41:-3.95;1:42:-3.95",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apo-[methylcrotonoyl-CoA-carboxylase]",
        "abstract_compound": null,
        "aliases": [
            "Name: APO-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]; Apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]; Apo-[methylcrotonoyl-CoA-carboxylase]",
            "AraCyc: CPD-8601",
            "ChlamyCyc: CPD-8601",
            "CornCyc: CPD-8601",
            "KEGG: C04827",
            "MetaCyc: CPD-8601"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12630",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Apo-[methylcrotonoyl-CoA-carboxylase]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.04;1:9:13.74",
        "pkb": "1:1:10.21;1:10:-6.58;1:13:1.85",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetyl-[citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]",
        "abstract_compound": null,
        "aliases": [
            "Name: Deacetyl-[citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]",
            "KEGG: C04829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12631",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Deacetyl-[citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap)",
        "abstract_compound": null,
        "aliases": [
            "Name: m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap)",
            "KEGG: C04833"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H45N10O29P5R2",
        "id": "cpd12632",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1202.0,
        "name": "m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D- glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-O-(alpha-D-galactosyl(1->6)-O-beta-D-galactosyl)-sn-glycerol; 2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D- glycerol; 2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D-glycerol; 3-[alpha-D-Galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol; DGDG; Digalactosyl-diacylglycerol; Gal-alpha1->6Gal-beta1->3acyl2Gro; Galalpha1->6Galbeta1->3acyl2Gro",
            "AlgaGEM: S_Digalactosyl_45_diacylglycerol_c",
            "AraGEM: S_Digalactosyl_45_diacylglycerol_c",
            "JM_Creinhardtii: DGDG_c",
            "KEGG: C04857; C06037",
            "Maize_C4GEM: S_Digalactosyl_45_diacylglycerol_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26O15R2",
        "id": "cpd12633",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D- glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.98;1:12:14.73;1:13:11.91;1:20:12.43;1:25:14.28;1:28:13.47;1:29:15.21",
        "pkb": "1:6:-4.35;1:8:-3.65;1:12:-3.68;1:13:-3.95;1:20:-3.95;1:25:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalpha-(2-naphthyl-sulfonyl-glycyl)-D-p-amidinopheyl- alanylpiperadine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalpha-(2-naphthyl-sulfonyl-glycyl)-D-p-amidinopheyl- alanylpiperadine",
            "KEGG: C04863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12634",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Nalpha-(2-naphthyl-sulfonyl-glycyl)-D-p-amidinopheyl- alanylpiperadine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose; alpha-D-Galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside; alpha-D-Galactosyl-(1->3)-[alpha-L-fucosyl(1->2)]-D-galactosyl-R; alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside",
            "KEGG: C04866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31O15R",
        "id": "cpd12635",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.38;1:8:15.22;1:10:13.20;1:11:14.74;1:12:14.30;1:17:11.88;1:19:13.61;1:31:12.82",
        "pkb": "1:5:-3.95;1:8:-3.68;1:10:-3.65;1:11:-2.98;1:12:-3.68;1:17:-3.95;1:19:-3.61;1:31:-3.66",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn- glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn- glycerol; 1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol",
            "KEGG: C04872"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H32NO18R2",
        "id": "cpd12636",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn- glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.91;1:14:14.49;1:16:13.00;1:25:13.42;1:26:14.05;1:27:12.60;1:31:12.08;1:32:14.99",
        "pkb": "1:14:-3.10;1:16:-3.66;1:25:-3.63;1:26:-3.52;1:31:-3.95;1:32:-2.98",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharides with terminal 4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl groups",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligosaccharide with terminal 4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl group; Oligosaccharides with terminal 4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl groups",
            "KEGG: C04898"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O18R",
        "id": "cpd12637",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "Oligosaccharides with terminal 4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl groups",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucuronyl-1,3-D-galactosylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-D-Glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O- beta-D-xylosylprotein; 3-beta-D-Glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein; beta-D-Glucuronyl-1,3-D-galactosylproteoglycan",
            "KEGG: C04903"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H41N2O23R2",
        "id": "cpd12638",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 763.0,
        "name": "beta-D-Glucuronyl-1,3-D-galactosylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.50;1:41:12.16;1:42:11.75;1:45:19.49;1:50:3.17;1:53:13.44;1:54:12.86",
        "pkb": "1:6:-3.95;1:19:1.86;1:41:-3.95;1:42:-3.95;1:53:-3.73;1:54:-3.95",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O- alkyl-2-O-acylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O- alkyl-2-O-acylglycerol; alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol",
            "KEGG: C04909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H36O19R2",
        "id": "cpd12639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 606.0,
        "name": "alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O- alkyl-2-O-acylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.58;1:12:15.07;1:14:13.42;1:20:13.01;1:25:14.54;1:28:11.76;1:29:12.20;1:33:13.94",
        "pkb": "1:8:-3.95;1:12:-3.68;1:14:-3.65;1:20:-3.65;1:25:-3.68;1:28:-3.95;1:29:-3.95;1:33:-3.68",
        "smiles": "*OCC(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GM1",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N- acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine; D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine; D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D- galactosyl-D-glucosylceramide; D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; GM1; GM1a; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1- >1'Cer; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer",
            "AlgaGEM: S_GM1_c",
            "AraGEM: S_GM1_c",
            "KEGG: C04911; G00110; G01438",
            "Maize_C4GEM: S_GM1_c",
            "iRS1563: M_G00110_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H95N3O31R",
        "id": "cpd12640",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1306.0,
        "name": "GM1",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.34;1:18:13.08;1:35:12.02;1:46:13.95;1:51:12.67;1:76:2.85;1:90:11.59",
        "pkb": "1:17:-3.96;1:46:-3.69;1:51:-3.95;1:61:1.80;1:90:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3- beta-D-galactosaminylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3- beta-D-galactosaminylproteoglycan; N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3-beta-D-galactosaminylproteoglycan",
            "KEGG: C04913"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H74N4O39R2",
        "id": "cpd12641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1344.0,
        "name": "N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3- beta-D-galactosaminylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:41:19.71;1:42:19.11;1:45:12.37;1:50:2.92;1:63:11.54;1:71:12.82;1:76:3.53;1:91:11.99",
        "pkb": "1:41:-3.95;1:42:-3.95",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl- 1,3-1-O-alkyl-2-O-acylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl- 1,3-1-O-alkyl-2-O-acylglycerol; 6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol",
            "KEGG: C04920"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H35O22R2S",
        "id": "cpd12642",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 685.0,
        "name": "6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl- 1,3-1-O-alkyl-2-O-acylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.64;1:12:14.17;1:25:13.70;1:28:11.78;1:29:12.23;1:33:13.17;1:35:14.85;1:42:-1.96",
        "pkb": "1:8:-3.95;1:12:-3.68;1:25:-3.68;1:28:-3.95;1:29:-3.95;1:33:-3.68;1:35:-3.65",
        "smiles": "*OCC(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycolipid",
            "KEGG: C05005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12643",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(-Arg)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(-Arg)",
            "KEGG: C05034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18N6O4R2",
        "id": "cpd12644",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Peptide(-Arg)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(-Leu)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(-Leu)",
            "KEGG: C05035"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N3O4R2",
        "id": "cpd12645",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Peptide(-Leu)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(-Lys)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(-Lys)",
            "KEGG: C05036"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17N4O4R2",
        "id": "cpd12646",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Peptide(-Lys)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(-Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(-Phe)",
            "KEGG: C05037"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N3O4R2",
        "id": "cpd12647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Peptide(-Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(-Trp)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(-Trp)",
            "KEGG: C05038"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15N4O4R2",
        "id": "cpd12648",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Peptide(-Trp)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide(-Tyr)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide(-Tyr)",
            "KEGG: C05039"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N3O5R2",
        "id": "cpd12649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Peptide(-Tyr)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein(Arg,Arg-Pro)",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein(Arg,Arg-Pro)",
            "KEGG: C05046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12650",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protein(Arg,Arg-Pro)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein(Arg-,Lys-,Phe-)",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein(Arg-,Lys-,Phe-)",
            "KEGG: C05047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12651",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protein(Arg-,Lys-,Phe-)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein(Gly-,Ala-,Val-,Leu-,Ile-)",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein(Gly-,Ala-,Val-,Leu-,Ile-)",
            "KEGG: C05048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12652",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protein(Gly-,Ala-,Val-,Leu-,Ile-)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein(Phe-,Leu)",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein(Phe-,Leu)",
            "KEGG: C05049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12653",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protein(Phe-,Leu)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2-Enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2-Enoyl-CoA",
            "KEGG: C05056"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H34N7O17P3RS",
        "id": "cpd12654",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "cis-2-Enoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3-Enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-Enoyl-CoA",
            "KEGG: C05057"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N7O17P3RS",
        "id": "cpd12655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "cis-3-Enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rRNA(N6-methyladenine)",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29N5O16P2R2",
        "id": "cpd12656",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 671.0,
        "name": "rRNA(N6-methyladenine)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "trans-3-Enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-Enoyl-CoA",
            "KEGG: C05067"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N7O17P3RS",
        "id": "cpd12657",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "trans-3-Enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GRI22222X",
        "abstract_compound": null,
        "aliases": [
            "Name: GRI22222X",
            "KEGG: C05075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "GRI22222X",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulphometuron methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulphometuron methyl",
            "KEGG: C05085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12659",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Sulphometuron methyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Hydroxy fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Hydroxy fatty acid",
            "KEGG: C05102"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O3R",
        "id": "cpd12660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "alpha-Hydroxy fatty acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mucopolysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mucopolysaccharide",
            "KEGG: C05114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12661",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mucopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(beta-D-Mannuronate)n",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O7",
        "id": "cpd12662",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "(beta-D-Mannuronate)n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Teleocidin B-1",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,7S,10S,13R)-13-Ethenyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-diisopropyl-6H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one; Teleocidin B-1; teleocidin B-1",
            "KEGG: C05150",
            "MetaCyc: CPD-18329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H41N3O2",
        "id": "cpd12663",
        "inchikey": "PEYTUVXFLCCGCC-VCJXGGRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Teleocidin B-1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.23;1:14:17.21;1:17:15.06",
        "pkb": "1:3:-0.64;1:17:-2.76;1:18:-3.40",
        "smiles": "C=C[C@@]1(C)CC[C@@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salfredin",
        "abstract_compound": null,
        "aliases": [
            "Name: Salfredin",
            "KEGG: C05152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Salfredin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminoacyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoacyl-tRNA",
            "KEGG: C05156"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26NO17P2R4",
        "id": "cpd12665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "Aminoacyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidyl-aminoacyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-aminoacyl-tRNA",
            "KEGG: C05157"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30N3O19P2R6",
        "id": "cpd12666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 695.0,
        "name": "Peptidyl-aminoacyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein aspartate",
            "KEGG: C05169"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5N2O4R2",
        "id": "cpd12667",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "Protein aspartate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Selenocysteinyl-tRNA(Ser)",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Selenocysteinyl-tRNA(Ser)"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30NO17P2R3Se",
        "id": "cpd12668",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "L-Selenocysteinyl-tRNA(Ser)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Ferrocytochrome b-561",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome b-561",
            "KEGG: C05183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12669",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferrocytochrome b-561",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome c-552.5",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome c-552.5",
            "KEGG: C05184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12670",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferrocytochrome c-552.5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxydihydrochelirubine",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxydihydrochelirubine",
            "KEGG: C05192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12671",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "10-Hydroxydihydrochelirubine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroflavodoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroflavodoxin",
            "KEGG: C05196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12672",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Dihydroflavodoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Formate C-acetyltransferase]-glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein glycine; [Enzyme]-glycine; [Formate C-acetyltransferase]-glycine; [formate C acetyltransferase]-glycine",
            "ChlamyCyc: CPD-7155",
            "KEGG: C05197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4N2O2R2",
        "id": "cpd12673",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Formate C-acetyltransferase]-glycine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.37;1:4:14.13",
        "pkb": "1:5:-7.34;1:8:2.16",
        "smiles": "*NC(=O)CNC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavodoxin semiquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavodoxin semiquinone",
            "KEGG: C05199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12674",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Flavodoxin semiquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Cytochrome c] methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Cytochrome c] L-methionine; [Cytochrome c] methionine",
            "KEGG: C05205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N2O2R2S",
        "id": "cpd12675",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "[Cytochrome c] methionine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.10;1:5:13.80",
        "pkb": "1:6:-6.92;1:10:1.85",
        "smiles": "*NC(=O)[C@H](CCSC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histone-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: Histone L-arginine; Histone-arginine",
            "KEGG: C05206",
            "iRS1563: M_C05206_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N5O2R2",
        "id": "cpd12676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Histone-arginine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.87;1:6:13.56",
        "pkb": "1:7:-6.58;1:11:1.85;1:13:-0.91;1:16:11.40",
        "smiles": "*NC(=O)[C@H](CCCNC(N)=[NH2+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Myelin basic protein]-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Myelin basic protein]-arginine; [Myeline basic protein] L-arginine",
            "KEGG: C05207"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N5O2R2",
        "id": "cpd12677",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "[Myelin basic protein]-arginine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.87;1:6:13.56",
        "pkb": "1:7:-6.58;1:11:1.85;1:13:-0.91;1:16:11.40",
        "smiles": "*NC(=O)[C@H](CCCNC(N)=[NH2+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Radyl-2-acyl-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Organyl-2-acyl-sn-glycero-3-phosphocholine; 1-Radyl-2-acyl-sn-glycero-3-phosphocholine; 2-Acyl-1-alkyl-sn-glycero-3-phosphocholine",
            "KEGG: C05212"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18NO7PR2",
        "id": "cpd12678",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "1-Radyl-2-acyl-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:1.86",
        "pkb": "1:2:-4.20;1:20:-5.31",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Radyl-2-acyl-sn-glycero-3-phospholipid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Organyl-2-lyso-sn-glycero-3-phospholipid; 1-Radyl-2-acyl-sn-glycero-3-phospholipid",
            "KEGG: C05217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6O6PR2",
        "id": "cpd12679",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "1-Radyl-2-acyl-sn-glycero-3-phospholipid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.76;1:9:2.72",
        "pkb": "1:3:-3.36;1:6:-4.24",
        "smiles": "*OCC(O)COP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Radyl-2-acetyl-sn-glycero-3-phospholipid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Alkyl-2-acetyl-sn-glycero-3-phospholipid; 1-Organyl-2-acetyl-sn-glycero-3-phospholipid; 1-Radyl-2-acetyl-sn-glycero-3-phospholipid; 1-alkyl-2-acetyl-sn-glycero-3-phospholipid; 1-organyl-2-acetyl-sn-glycero-3-phospholipid; 1-radyl-2-acetyl-sn-glycero-3-phospholipid",
            "KEGG: C05218",
            "MetaCyc: 1-RADYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOLIP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR2",
        "id": "cpd12680",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "1-Radyl-2-acetyl-sn-glycero-3-phospholipid",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.72",
        "pkb": "1:6:-4.24;1:15:-7.02",
        "smiles": "*OC[C@H](COP(=O)([O-])O*)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-sugar",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-monosaccharide; UDP-sugar",
            "KEGG: C05227",
            "iRS1563: M_C05227_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12681",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "UDP-sugar",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-Methylacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Methylacyl-CoA",
            "KEGG: C05232"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O17P3RS",
        "id": "cpd12682",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "(2S)-2-Methylacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Detyrosinated alpha-tubulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Detyrosinated alpha-tubulin",
            "KEGG: C05234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12683",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Detyrosinated alpha-tubulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyltetrahydropteroyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyltetrahydropteroyl-L-glutamate",
            "KEGG: C05236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12684",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "5-Methyltetrahydropteroyl-L-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydropteroyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahydropteroyl-L-glutamate",
            "KEGG: C05237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Tetrahydropteroyl-L-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxy-2-oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxy-2-oxohexanoate",
            "KEGG: C05242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "6-Hydroxy-2-oxohexanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Protein-PII]",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrogen regulatory protein P-II; PROTEIN-PII; [Protein-PII]",
            "EcoCyc: PROTEIN-PII",
            "KEGG: C05250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O3R2",
        "id": "cpd12687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Protein-PII]",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.83;1:15:9.50;1:16:13.51",
        "pkb": "1:6:-7.18;1:11:1.94;1:15:-5.96",
        "smiles": "*NC(=O)[C@H](Cc1ccc(O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ubiquinone-0",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dimethoxy-5-methyl-1,4-benzoquinone; 2-Methyl-4,5-dimethoxy-p-quinone; CoQ0; Q0; Ubiquinone-0; coenzyme Q0; ubiquinone 0; ubiquinone Q0; ubiquinone-0; ubiquinone-O; ubiquinone-Q0",
            "EcoCyc: CPD0-1464",
            "KEGG: C05251",
            "MetaCyc: CPD0-1464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.07,
        "deltagerr": 1.8,
        "formula": "C9H10O4",
        "id": "cpd12688",
        "inchikey": "UIXPTCZPFCVOQF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ubiquinone-0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.72;1:13:-6.07",
        "smiles": "COC1=C(OC)C(=O)C(C)=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3otdcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxotetradecanoyl-CoA; 3-oxo-myristoyl-CoA; 3-oxotetradecanoyl-CoA",
            "BiGG: 3otdcoa",
            "EcoCyc: CPD-10284",
            "KEGG: C05261",
            "MetaCyc: CPD-10284",
            "PlantCyc: CPD-10284"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -237.5,
        "deltagerr": 2.34,
        "formula": "C35H56N7O18P3S",
        "id": "cpd12689",
        "inchikey": "IQNFBGHLIVBNOU-QSGBVPJFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "3-Oxotetradecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.83;1:50:10.12",
        "pkb": "1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-Hydroxycapryloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 3hocoa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12690",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(S)-3-Hydroxycapryloyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(R)-3-Hydroxycapryloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxyoctanoyl-CoA; (R)-3-Hydroxycapryloyl-CoA; (R)-3-hydroxyoctanoyl-CoA",
            "KEGG: C05278",
            "MetaCyc: CPD-14916"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -353.64,
        "deltagerr": 2.01,
        "formula": "C29H46N7O18P3S",
        "id": "cpd12691",
        "inchikey": "ATVGTMKWKDUCMS-JWBYWSJJSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(R)-3-Hydroxycapryloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methylbarbiturate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylbarbiturate; 5-Methylbarbituric acid; 5-methyl-barbiturate",
            "KEGG: C05281",
            "MetaCyc: 5-METHYL-BARBITURATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.29,
        "deltagerr": 2.69,
        "formula": "C5H5N2O3",
        "id": "cpd12692",
        "inchikey": "UBBZMONZPQRPMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "5-Methylbarbiturate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:5.51;1:3:9.56;1:8:12.72",
        "pkb": "",
        "smiles": "C[c-]1c(=O)[nH]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Oxotestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Oxotestosterone; 19-aldehyde-testosterone; 19-oxo-testosterone",
            "AraCyc: 19-OXO-TESTOSTERONE",
            "CornCyc: 19-OXO-TESTOSTERONE",
            "KEGG: C05295",
            "MetaCyc: 19-OXO-TESTOSTERONE",
            "SoyCyc: 19-OXO-TESTOSTERONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.74,
        "deltagerr": 6.87,
        "formula": "C19H26O3",
        "id": "cpd12693",
        "inchikey": "TXNCGXATKOMEQC-KOUJMVCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "19-Oxotestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.11;1:21:19.38",
        "pkb": "1:15:-5.30;1:21:-0.88;1:22:-7.33",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome b-561",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome b-561",
            "KEGG: C05305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12694",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferricytochrome b-561",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Semidione",
        "abstract_compound": null,
        "aliases": [
            "Name: 8'-(3\",4\"-dihydroxy-5\"-alkenyl)phenyl-3-[9'E,11'E,13'Z-pentadecatrienyl]catechol; Benzosemiquinone; Semidione; Semiquinone; Semiquinone radical; semiquinone; urushiol quinone; urushiol-quinone",
            "DF_Athaliana: BENZOSEMIQUINONE",
            "KEGG: C05309",
            "PlantCyc: CPD-9594",
            "iRS1563: M_C05309_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12695",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Semidione",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome c-552.5",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome c-552.5",
            "KEGG: C05310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12696",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferricytochrome c-552.5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Formate C-acetyltransferase]-glycin-2-yl radical",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein glycin-2-yl radical; [Enzyme]-glycin-2-yl radical; [Formate C-acetyltransferase]-glycin-2-yl radical; [formate C acetyltransferase]-glycin -2-yl radical",
            "ChlamyCyc: CPD-7156",
            "KEGG: C05312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3N2O2R2",
        "id": "cpd12697",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Formate C-acetyltransferase]-glycin-2-yl radical",
        "notes": [
            "GC"
        ],
        "pka": "1:3:11.27;1:4:14.36",
        "pkb": "1:5:-2.67;1:8:-5.69",
        "smiles": "*NC(=O)[CH]NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Cytochrome c] S-methylmethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Cytochrome c] S-methyl-L-methionine; [Cytochrome c] S-methylmethionine",
            "KEGG: C05319"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N2O2R2S",
        "id": "cpd12698",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "[Cytochrome c] S-methylmethionine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.95;1:5:13.65;1:13:19.26",
        "pkb": "1:6:-7.04;1:10:1.84",
        "smiles": "*NC(=O)[C@H](CC[S+](C)C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histone-N(omega)-methylarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: Histone N(omega)-methyl-L-arginine; Histone-N(omega)-methylarginine",
            "KEGG: C05320",
            "iRS1563: M_C05320_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N5O2R2",
        "id": "cpd12699",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Histone-N(omega)-methylarginine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.89;1:6:13.57",
        "pkb": "1:7:-6.58;1:12:1.85;1:15:-0.41;1:16:11.48",
        "smiles": "*NC(=O)[C@H](CCCNC(=[NH2+])NC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Myelin basic protein]-N(omega)-methylarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Myelin basic protein]-N(omega)-methylarginine; [Myeline basic protein] N(omega)-methyl-L-arginine",
            "KEGG: C05321"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N5O2R2",
        "id": "cpd12700",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "[Myelin basic protein]-N(omega)-methylarginine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.89;1:6:13.57",
        "pkb": "1:7:-6.58;1:12:1.85;1:15:-0.41;1:16:11.48",
        "smiles": "*NC(=O)[C@H](CCCNC(=[NH2+])NC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Purine mononucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Purine mononucleotide",
            "KEGG: C05325"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -144.52,
        "deltagerr": 0.84,
        "formula": "C10H11N4O7P",
        "id": "cpd12701",
        "inchikey": "MCWDCZIDTUQRHK-FDDDBJFASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Purine mononucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.46;1:16:13.98;1:20:0.22;1:22:6.25",
        "pkb": "1:5:-4.97;1:9:-1.78;1:12:-3.85;1:16:-3.67;1:17:3.06",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uridylyl-[protein-PII]",
        "abstract_compound": null,
        "aliases": [
            "Name: P-II-UMP; Uridylyl-[protein-PII]; Uridylylated nitrogen regulatory protein P-II",
            "KEGG: C05326"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20N4O11PR2",
        "id": "cpd12702",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Uridylyl-[protein-PII]",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.53;1:10:9.70;1:14:14.13;1:19:1.27;1:24:16.51;1:35:13.26",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:2.05",
        "smiles": "*NC(=O)[C@H](Cc1ccc(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-Methylacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-Methylacyl-CoA",
            "KEGG: C05329"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O17P3RS",
        "id": "cpd12703",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "(2R)-2-Methylacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "*[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenomethionyl-tRNA(Met)",
        "abstract_compound": null,
        "aliases": [
            "Name: Selenomethionyl-tRNA(Met)",
            "AlgaGEM: S_Selenomethionyl_45_tRNA_40_Met_41__c",
            "AraGEM: S_Selenomethionyl_45_tRNA_40_Met_41__c",
            "KEGG: C05336",
            "Maize_C4GEM: S_Selenomethionyl_45_tRNA_40_Met_41__c",
            "iRS1563: M_C05336_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N6O17P2R2Se",
        "id": "cpd12704",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 837.0,
        "name": "Selenomethionyl-tRNA(Met)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allosamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Allosamidine; allosamidin",
            "KEGG: C05346",
            "MetaCyc: CPD-19387"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -412.25,
        "deltagerr": 4.85,
        "formula": "C25H43N4O14",
        "id": "cpd12705",
        "inchikey": "MDWNFWDBQGOKNZ-XYUDZHFQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "Allosamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:13.19;1:21:11.81;1:26:12.77;1:28:14.82;1:34:12.27;1:38:14.25;1:39:13.61",
        "pkb": "1:14:6.81;1:20:-3.57;1:26:-3.52;1:28:-2.98;1:38:-3.52;1:39:-3.63",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4OC(N(C)C)=[NH+][C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphonoacetohydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphonoacetohydroxamate",
            "KEGG: C05347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphonoacetohydroxamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoglycolohydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: PGH; Phosphoglycolohydroxamate; phosphoglycolohydroxamate",
            "EcoCyc: CPD0-1102",
            "KEGG: C05348",
            "MetaCyc: CPD0-1102"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -326.08,
        "deltagerr": 0.68,
        "formula": "C2H4NO6P",
        "id": "cpd12707",
        "inchikey": "BAXHHWZKQZIJID-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphoglycolohydroxamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:16.58;1:5:8.65;1:7:1.32;1:8:6.35",
        "pkb": "1:5:-5.58",
        "smiles": "O=C(COP(=O)([O-])[O-])NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylsulfamidate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Phenylsulfamate; Phenylamide sulfate; Phenylsulfamidate",
            "KEGG: C05351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phenylsulfamidate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopropylcarbinyl cation",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopropylcarbinyl cation",
            "KEGG: C05354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.3,
        "deltagerr": 1.59,
        "formula": "C4H8",
        "id": "cpd12709",
        "inchikey": "VNXBKJFUJUWOCW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cyclopropylcarbinyl cation",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Phosphono sulfonate triacid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Phosphono sulfonate triacid",
            "KEGG: C05355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-Phosphono sulfonate triacid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized azurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azurinox; Oxidized azurin",
            "KEGG: C05357"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd12711",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized azurin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced azurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azurinred; Reduced azurin",
            "KEGG: C05358"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd12712",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced azurin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "e-",
        "abstract_compound": null,
        "aliases": [
            "Name: E-; Electron; e-; electron",
            "AraCyc: E-",
            "BrachyCyc: E-",
            "ChlamyCyc: E-",
            "KEGG: C05359",
            "MetaCyc: E-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12713",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "e-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Diimine; diazene",
            "KEGG: C05360",
            "MetaCyc: CPD-20009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.4,
        "deltagerr": 3.04,
        "formula": "H2N2",
        "id": "cpd12714",
        "inchikey": "RAABOESOVLLHRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30.0,
        "name": "Diimine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:1.19;1:2:-0.97",
        "smiles": "N=N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E-Coniferyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: E-Coniferyl alcohol",
            "KEGG: C05365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12O3",
        "id": "cpd12715",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "E-Coniferyl alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Pinoresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Pinoresinol; (+)-pinoresinol",
            "AraCyc: CPD-8905",
            "CornCyc: CPD-8905",
            "KEGG: C05366",
            "MetaCyc: CPD-8905",
            "PlantCyc: CPD-8905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.38,
        "deltagerr": 3.34,
        "formula": "C20H22O6",
        "id": "cpd12716",
        "inchikey": "HGXBRUKMWQGOIE-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(+)-Pinoresinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:9.61;1:24:10.21",
        "pkb": "1:4:-3.80;1:7:-4.30;1:15:-5.10;1:16:-4.78;1:24:-5.10;1:25:-5.27",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Naphthylamide sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Naphthylamide sulfate",
            "KEGG: C05367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Naphthylamide sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octylamide sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Octylamide sulfate",
            "KEGG: C05369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12718",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Octylamide sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "29-MOS",
        "abstract_compound": null,
        "aliases": [
            "Name: 29-MOS",
            "KEGG: C05373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12719",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "29-MOS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminosugars",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminosugar; Aminosugars",
            "KEGG: C05383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12720",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Aminosugars",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligouronides",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligouronides"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14O12",
        "id": "cpd12721",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Oligouronides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-Deoxy-D-manno-octulosono-lipid(A)",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Deoxy-D-manno-octulosono-lipid(A)",
            "KEGG: C05393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12722",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Deoxy-D-manno-octulosono-lipid(A)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-5-Hydroxy-2,4-dioxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-5-Hydroxy-2,4-dioxopentanoate; (4S)-5-hydroxy-2,4-dioxopentanoate; 5-Hydroxy-2,4-dioxopentanoate; 5-hydroxy-2,4-dioxopentanoate; 5-hydroxy-2,4-dioxovalerate",
            "KEGG: C05406",
            "MetaCyc: 5-OH-2-4-DIOXOPENTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -128.36,
        "deltagerr": 0.34,
        "formula": "C5H5O5",
        "id": "cpd12723",
        "inchikey": "PHPQIPPBBQUFII-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(4S)-5-Hydroxy-2,4-dioxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.69;1:4:8.95;1:7:14.54",
        "pkb": "1:7:-3.30;1:9:-9.98;1:10:-8.03",
        "smiles": "O=C(CO)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydro-3-deoxy-D-alabinonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-D-alabinonate",
            "KEGG: C05407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12724",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Dehydro-3-deoxy-D-alabinonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6beta-Epoxy-5alpha-cholestane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6beta-Epoxy-5alpha-cholestane"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12725",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "5,6beta-Epoxy-5alpha-cholestane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "5alpha-Cholestan-5,6beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Cholestan-5,6beta-diol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12726",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "5alpha-Cholestan-5,6beta-diol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "RING",
        "abstract_compound": null,
        "aliases": [
            "Name: RING",
            "KEGG: C05426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12727",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "RING",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Ribose 1-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Ribose 1-diphosphate",
            "KEGG: C05511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12728",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-D-Ribose 1-diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urate-3-ribonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Urate-3-ribonucleoside; Uric acid ribonucleoside; urate 3-ribonucleoside; urate-3-ribonucleoside; urate-D-ribonucleoside; urate-ribonucleoside",
            "KEGG: C05513",
            "MetaCyc: URATE-3-RIBONUCLEOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.13,
        "deltagerr": 3.25,
        "formula": "C10H12N4O7",
        "id": "cpd12729",
        "inchikey": "XRFDFDQNRIGZOW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Urate-3-ribonucleoside",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.14;1:10:9.43;1:14:14.05;1:16:14.82;1:18:7.63;1:20:12.48",
        "pkb": "1:3:-4.32;1:9:-3.79;1:14:-3.66;1:16:-2.98;1:17:-6.38",
        "smiles": "O=c1[nH]c(=O)c2[nH]c(=O)n(C3OC(CO)C(O)C3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Aminomethyldihydrolipoylprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Aminomethyldihydrolipoylprotein"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12730",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "5-Aminomethyldihydrolipoylprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Aminoacyl-L-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoacyl-L-methionine",
            "KEGG: C05524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12731",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Aminoacyl-L-methionine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Glutathionyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (glutathion-S-yl)-L-cysteine; S-Glutathionyl-L-cysteine; S-glutathionyl-L-cysteine; glutathione-L-cysteine mixed-disulfide",
            "KEGG: C05526",
            "MetaCyc: CPD-921"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.69,
        "deltagerr": 1.71,
        "formula": "C13H21N4O8S2",
        "id": "cpd12732",
        "inchikey": "BNRXZEPOHPEEAS-FXQIFTODSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "S-Glutathionyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.99;1:7:12.23;1:10:14.44;1:13:3.58;1:27:1.39",
        "pkb": "1:15:9.50;1:25:8.85",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SO2",
        "abstract_compound": null,
        "aliases": [
            "BiGG: so2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12733",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "SO2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Aminoadip.-S",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoadip.-S; alpha-Aminoadipoyl-S-acyl enzyme",
            "AlgaGEM: S_alpha_45_Aminoadipoyl_45_S_45_acyl_32_enzyme_c",
            "KEGG: C05535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10NO3RS",
        "id": "cpd12734",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Aminoadip.-S",
        "notes": [
            "GC"
        ],
        "pka": "1:10:1.55",
        "pkb": "1:4:-5.73;1:9:9.53",
        "smiles": "*SC(=O)CCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydroxycarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydroxycarnitine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12735",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Dehydroxycarnitine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Protein N6-methyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8901; Protein N6-methyl-L-lysine; protein N6-methyl-L-lysine",
            "AlgaGEM: S_Protein_32_N6_45_methyl_45_L_45_lysine_c",
            "AraCyc: CPD-8901",
            "CornCyc: CPD-8901",
            "KEGG: C05544",
            "MetaCyc: CPD-8901"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N3O2R2",
        "id": "cpd12736",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "Protein N6-methyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.73",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:10.54",
        "smiles": "*NC(=O)[C@H](CCCC[NH2+]C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N6,N6-dimethyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8900; Protein N6,N6-dimethyl-L-lysine; protein N6,N6-dimethyl-L-lysine",
            "AraCyc: CPD-8900",
            "BiGG: Ndmelys",
            "CornCyc: CPD-8900",
            "KEGG: C05545",
            "MetaCyc: CPD-8900"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N3O2R2",
        "id": "cpd12737",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Protein N6,N6-dimethyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.73",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:9.79",
        "smiles": "*NC(=O)[C@H](CCCC[NH+](C)C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N6,N6,N6-trimethyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N6,N6,N6-trimethyl-L-lysine",
            "AlgaGEM: S_Protein_32_N6_44_N6_44_N6_45_trimethyl_45_L_45_lysine_c",
            "AraGEM: S_Protein_32_N6_44_N6_44_N6_45_trimethyl_45_L_45_lysine_c",
            "BiGG: Ntmelys",
            "KEGG: C05546",
            "Maize_C4GEM: S_Protein_32_N6_44_N6_44_N6_45_trimethyl_45_L_45_lysine_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H20N3O2R2",
        "id": "cpd12738",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Protein N6,N6,N6-trimethyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.87;1:5:13.56",
        "pkb": "1:6:-6.58;1:10:1.85",
        "smiles": "*NC(=O)[C@H](CCCC[N+](C)(C)C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminoadip.",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoadip.",
            "KEGG: C05555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Aminoadip.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phospho-D-1-ribulosylformimine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phospho-D-1-ribulosylformimine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12740",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "5'-Phospho-D-1-ribulosylformimine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Formylisoglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Formylisoglutamate; Formylisoglutamic acid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12741",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Formylisoglutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "HI",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "I",
        "id": "cpd12742",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "HI",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Copachrome",
        "abstract_compound": null,
        "aliases": [
            "Name: Copachrome",
            "KEGG: C05605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Copachrome",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Melanin",
            "BiGG: melanin",
            "KEGG: C05606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12744",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Melanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lignin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lignin",
            "AraGEM: S_Lignin_c",
            "KEGG: C05615",
            "Maize_C4GEM: S_Lignin_c",
            "iRS1563: M_Lignin_c",
            "iRS1597: C05615_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12745",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lignin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacylglyceryl-2-aminoethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diacylglyceryl-2-aminoethylphosphonate",
            "AlgaGEM: S_Diacylglyceryl_45_2_45_aminoethylphosphonate_c",
            "AraGEM: S_Diacylglyceryl_45_2_45_aminoethylphosphonate_c",
            "KEGG: C05675",
            "Maize_C4GEM: S_Diacylglyceryl_45_2_45_aminoethylphosphonate_c",
            "iRS1563: M_C05675_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO7PR2",
        "id": "cpd12746",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Diacylglyceryl-2-aminoethylphosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.14",
        "pkb": "1:14:-4.96;1:17:11.01;1:18:-5.57",
        "smiles": "*C(=O)OCC(COP(=O)([O-])CC[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacylglyceryl-2-trimethylaminoethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diacylglyceryl-2-trimethylaminoethylphosphonate; Diacylglyceryl-N-trimethyl-2-aminoethylphosphonate",
            "KEGG: C05676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18NO7PR2",
        "id": "cpd12747",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Diacylglyceryl-2-trimethylaminoethylphosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.34",
        "pkb": "1:14:-5.57;1:17:-4.96",
        "smiles": "*C(=O)OCC(COP(=O)([O-])CC[N+](C)(C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lipophosphonoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipophosphonoglycan",
            "KEGG: C05677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lipophosphonoglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl group acceptor; R",
            "AlgaGEM: S_R_c",
            "AraGEM: S_R_c",
            "KEGG: C05693",
            "Maize_C4GEM: S_R_c",
            "iRS1563: M_C05693_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12749",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "R",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CH3-R",
        "abstract_compound": null,
        "aliases": [
            "Name: CH3-R; Methyl-acceptor",
            "AlgaGEM: S_CH3_45_R_c",
            "AraGEM: S_CH3_45_R_c",
            "KEGG: C05694",
            "Maize_C4GEM: S_CH3_45_R_c",
            "iRS1563: M_C05694_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12750",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CH3-R",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phosphorylhomoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phosphorylhomoserine",
            "AlgaGEM: S_O_45_Phosphorylhomoserine_c",
            "AraGEM: S_O_45_Phosphorylhomoserine_c",
            "KEGG: C05702",
            "Maize_C4GEM: S_O_45_Phosphorylhomoserine_c",
            "iRS1563: M_C05702_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -247.03,
        "deltagerr": 0.38,
        "formula": "C4H8NO6P",
        "id": "cpd12751",
        "inchikey": "FXDNYOANAXWZHG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "O-Phosphorylhomoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.52;1:4:6.89;1:11:2.28",
        "pkb": "1:10:9.46",
        "smiles": "[NH3+]C(CCOP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',5'-Adenosine 5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Adenosine 5'-diphosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12752",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3',5'-Adenosine 5'-diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "N-Hydroxy-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-L-amino acid; N-Hydroxy-amino acid",
            "KEGG: C05710"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3NO3R",
        "id": "cpd12753",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "N-Hydroxy-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.63;1:7:15.31",
        "pkb": "1:4:5.60;1:7:-2.69",
        "smiles": "*[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanohydrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanohydrin",
            "AlgaGEM: S_Cyanohydrin_c",
            "AraGEM: S_Cyanohydrin_c",
            "KEGG: C05712",
            "Maize_C4GEM: S_Cyanohydrin_c",
            "TS_Athaliana: met285_c; met285_p; met285_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HNOR2",
        "id": "cpd12754",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 57.0,
        "name": "Cyanohydrin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.72",
        "pkb": "1:3:-2.48",
        "smiles": "*C(*)(O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanoglycoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanoglucoside; Cyanoglycoside",
            "AlgaGEM: S_Cyanoglycoside_c",
            "AraGEM: S_Cyanoglycoside_c",
            "KEGG: C05713",
            "Maize_C4GEM: S_Cyanoglycoside_c",
            "TS_Athaliana: met286_c; met286_p; met286_v"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11NO6R2",
        "id": "cpd12755",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Cyanoglycoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.21;1:8:14.42;1:9:13.20;1:12:15.03",
        "pkb": "1:2:-4.93;1:6:-3.95;1:8:-3.68;1:9:-3.65;1:11:-4.06;1:12:-2.98",
        "smiles": "*C(*)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxoacid oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxoacid oxime",
            "KEGG: C05718"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HNO3R",
        "id": "cpd12756",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "2-Oxoacid oxime",
        "notes": [
            "GC"
        ],
        "pka": "1:5:3.47;1:7:13.48",
        "pkb": "1:4:1.06",
        "smiles": "*/C(=N\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced 2,6-Dichlorophenolindophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichloro-4-[(4-hydroxyphenyl)amino]-phenol; 2,6-dichloro-4-[(4-hydroxyphenyl)amino]phenol; DCPIP; Reduced 2,6-Dichlorophenolindophenol; reduced 2,6-dichlorophenolindophenol; reduced DCIP; reduced DCPIP; reduced dichloroindophenol",
            "KEGG: C05720",
            "MetaCyc: CPD-13079"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.2,
        "deltagerr": 2.87,
        "formula": "C12H8Cl2NO2",
        "id": "cpd12757",
        "inchikey": "IFTGQCOAUCEONK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced 2,6-Dichlorophenolindophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:6.95;1:17:9.98",
        "pkb": "1:7:2.72;1:15:-7.85;1:17:-6.33",
        "smiles": "[O-]c1c(Cl)cc(Nc2ccc(O)cc2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced methylene blue",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucomethylene blue; Reduced methylene blue",
            "KEGG: C05721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 285.79,
        "deltagerr": 4.61,
        "formula": "C16H19N3S",
        "id": "cpd12758",
        "inchikey": "QTWZICCBKBYHDM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Reduced methylene blue",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-2.14;1:12:5.25;1:18:4.63",
        "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly-gamma-D-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly-gamma-D-glutamate",
            "AlgaGEM: S_Poly_45_L_45_glutamate_c",
            "AraGEM: S_Poly_45_L_45_glutamate_c",
            "BiGG: polglu",
            "KEGG: C05723",
            "Maize_C4GEM: S_Poly_45_L_45_glutamate_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO3R2",
        "id": "cpd12759",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Poly-gamma-D-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercapturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercapturonate; R-S-Mercapturonate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO3RS",
        "id": "cpd12761",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Mercapturonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "rsalagly",
        "abstract_compound": null,
        "aliases": [
            "Name: R-S-Alanylglycine",
            "AlgaGEM: S_R_45_S_45_Alanylglycine_c",
            "AraGEM: S_R_45_S_45_Alanylglycine_c",
            "Maize_C4GEM: S_R_45_S_45_Alanylglycine_c",
            "iIN800: rsalagly"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N2O3RS",
        "id": "cpd12762",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "R-S-Alanylglycine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Glycogen amylose chain",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycogen amylose chain; Glycogen amylose chain(n); Glycogen amylose chain(n+3)",
            "KEGG: C05734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycogen amylose chain",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycogen amylopectin chain(n)",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycogen amylopectin chain(n)",
            "KEGG: C05735"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12764",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycogen amylopectin chain(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycogen amylose chain(n)-1,6-amylose chain(4)",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycogen amylose chain(n)-1,6-amylose chain(4)",
            "KEGG: C05742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12766",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycogen amylose chain(n)-1,6-amylose chain(4)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycogen amylose chain-1,6-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycogen amylose chain-1,6-alpha-D-glucose",
            "KEGG: C05743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12767",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glycogen amylose chain-1,6-alpha-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apoferritin",
        "abstract_compound": null,
        "aliases": [
            "Name: Apoferritin",
            "BiGG: apofetn",
            "JP_Creinhardtii_MSB: M_apofetn_h",
            "KEGG: C05779"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12768",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Apoferritin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apotransferrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Apotransferrin",
            "BiGG: apotfen",
            "JP_Creinhardtii_MSB: M_apotfen_h",
            "KEGG: C05780"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12769",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Apotransferrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyhemoglobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyhemoglobin",
            "KEGG: C05781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12770",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxyhemoglobin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myoglobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Myoglobin",
            "KEGG: C05782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12771",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Myoglobin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome a",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome a",
            "KEGG: C05783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12772",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Catalase",
        "abstract_compound": null,
        "aliases": [
            "Name: Catalase",
            "KEGG: C05784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12773",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Catalase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peroxidase",
        "abstract_compound": null,
        "aliases": [
            "Name: Peroxidase",
            "KEGG: C05785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12774",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Peroxidase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urobilinogens",
        "abstract_compound": null,
        "aliases": [
            "Name: Urobilinogens",
            "KEGG: C05788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12775",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Urobilinogens",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urobilins",
        "abstract_compound": null,
        "aliases": [
            "Name: Urobilins",
            "KEGG: C05792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12776",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Urobilins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galactan",
        "abstract_compound": null,
        "aliases": [
            "Name: Galactan",
            "AlgaGEM: S_Galactan_c",
            "AraGEM: S_Galactan_c",
            "KEGG: C05796; G00442",
            "Maize_C4GEM: S_Galactan_c",
            "iRS1597: C05796_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O11R2",
        "id": "cpd12777",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Galactan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacterio-chlorophylls",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacterio-chlorophylls; Bacteriochlorophylls",
            "KEGG: C05799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12778",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Bacterio-chlorophylls",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Polyprenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Polyprenylphenol",
            "KEGG: C05807",
            "TS_Athaliana: met290_m"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22O",
        "id": "cpd12780",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "2-Polyprenylphenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-2-polyprenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-2-polyprenylphenol",
            "KEGG: C05808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22O2",
        "id": "cpd12781",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "5-Hydroxy-2-polyprenylphenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_378",
        "abstract_compound": null,
        "aliases": [
            "Name: Menaquinol; Reduced menaquinone; Reduced vitamin K2; Vitamin K2 hydroquinone",
            "KEGG: C05819",
            "iAG612: cbs_326",
            "iAO358: cll_378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26O2",
        "id": "cpd12783",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Menaquinol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol",
            "KEGG: C05846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12784",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-3-polyprenylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-polyprenylbenzoate",
            "KEGG: C05848",
            "TS_Athaliana: met292_m"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H21O3",
        "id": "cpd12785",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "4-Hydroxy-3-polyprenylbenzoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl- 1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl- 1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
            "KEGG: C05857"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C89H152N2O47P8",
        "id": "cpd12786",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2248.0,
        "name": "(Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl- 1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D- mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D- mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
            "KEGG: C05858"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C107H182N2O62P8",
        "id": "cpd12787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2734.0,
        "name": "(Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D- mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrodolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrodolichol diphosphate; Dehydrodolichyl diphosphate; ditrans,polycis-Polyprenyl diphosphate",
            "AlgaGEM: S_Dehydrodolichol_32_diphosphate_c",
            "AraGEM: S_Dehydrodolichol_32_diphosphate_c",
            "JP_Creinhardtii_MSB: M_dedoldp_c",
            "KEGG: C05859",
            "Maize_C4GEM: S_Dehydrodolichol_32_diphosphate_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H42O7P2",
        "id": "cpd12788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "Dehydrodolichol diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "macchitppdol",
        "abstract_compound": null,
        "aliases": [
            "Name: Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol; beta-1,4-D-Mannosylchitobiosyldiphosphodolichol; beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol",
            "BiGG: macchitppdol",
            "KEGG: C05860",
            "iMM904: macchitppdol",
            "iND750: macchitppdol"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H80N2O22P2",
        "id": "cpd12789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.0,
        "name": "Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol",
        "abstract_compound": null,
        "aliases": [
            "Name: Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol; alpha-1,3-D-Mannosyl-beta-1,4-D- mannosylchitobiosyldiphosphodolichol; alpha-1,3-D-Mannosyl-beta-1,4-D-mannosylchitobiosyldiphosphodolichol; alpha-D-Mannosyl-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol; alpha-D-Mannosyl-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol",
            "KEGG: C05861"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H90N2O27P2",
        "id": "cpd12790",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1248.0,
        "name": "Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m4macchitppdol",
        "abstract_compound": null,
        "aliases": [
            "Name: (alpha-D-Mannosyl)4-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol; (alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol",
            "BiGG: m4macchitppdol",
            "KEGG: C05864",
            "iMM904: m4macchitppdol",
            "iND750: m4macchitppdol"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H120N2O42P2",
        "id": "cpd12791",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1598.0,
        "name": "(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(alpha-D-Mannosyl)8-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: (alpha-D-Mannosyl)8-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol; (alpha-D-Mannosyl)8-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol",
            "KEGG: C05868"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H160N2O62P2",
        "id": "cpd12792",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2382.0,
        "name": "(alpha-D-Mannosyl)8-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(alpha-D-Mannosyl)9-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: (alpha-D-Mannosyl)9-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol; (alpha-D-Mannosyl)9-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol",
            "KEGG: C05869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(alpha-D-Mannosyl)9-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N-(N-acetyl-D-glucosaminyl-(alpha-D-mannosyl)3-beta-D-mannosyl- diacetylchitobiosyl)-L-asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N-(N-acetyl-D-glucosaminyl-(alpha-D-mannosyl)3-beta-D-mannosyl- diacetylchitobiosyl)-L-asparagine",
            "KEGG: C05883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12794",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protein N-(N-acetyl-D-glucosaminyl-(alpha-D-mannosyl)3-beta-D-mannosyl- diacetylchitobiosyl)-L-asparagine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crosslinked peptideglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: Crosslinked peptideglycan",
            "KEGG: C05896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12795",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Crosslinked peptideglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Formyl-THF-polyglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Formyl-THF-polyglutamate; 10-Formyltetrahydrofolylpolyglutamate; 10-formyl-H4PteGlu3; 10-formyl-THF tri-L-glutamate; 10-formyl-tetrahydrofolate tri-L-glutamate; N10-formyl-H4F tri-L-glutamate; N10-formyl-H4PteGlu3; N10-formyl-THF tri-L-glutamate; N10-formyl-tetrahydrofolate tri-L-glutamate",
            "KEGG: C05929",
            "MetaCyc: CPD-17116",
            "iRS1597: C05929_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -358.73,
        "deltagerr": 3.9,
        "formula": "C30H33N9O13",
        "id": "cpd12796",
        "inchikey": "UEASZQUTJQWRPJ-BVBHFADKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 727.0,
        "name": "10-Formyl-THF-polyglutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.82;1:30:3.37;1:33:13.59;1:39:3.81;1:42:14.14;1:48:4.37;1:51:2.88",
        "pkb": "1:6:0.60",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly-L-glutamate; Poly-gamma-L-glutamate; Poly_L_glutamate",
            "KEGG: C05930",
            "iRS1563: M_C05930_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N3O10",
        "id": "cpd12797",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "Poly-L-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyceroglycolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyceroglycolipid",
            "KEGG: C05970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12798",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glyceroglycolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminoacyl-phosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminoacyl-phosphatidylglycerol",
            "KEGG: C05976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15NO11PR3",
        "id": "cpd12799",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Aminoacyl-phosphatidylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.89;1:9:13.66",
        "pkb": "1:9:-3.40;1:13:-7.28;1:14:8.89;1:24:-5.56;1:26:-4.96",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COC(=O)[C@H](*)[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acyl-1-alkyl-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-1-alkyl-sn-glycero-3-phosphate",
            "AlgaGEM: S_2_45_Acyl_45_1_45_alkyl_45_sn_45_glycero_45_3_45_phosphate_c",
            "AraGEM: S_2_45_Acyl_45_1_45_alkyl_45_sn_45_glycero_45_3_45_phosphate_c",
            "KEGG: C05977",
            "Maize_C4GEM: S_2_45_Acyl_45_1_45_alkyl_45_sn_45_glycero_45_3_45_phosphate_c",
            "iRS1563: M_C05977_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5O7PR2",
        "id": "cpd12800",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "2-Acyl-1-alkyl-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.33;1:13:6.35",
        "pkb": "1:2:-4.20;1:10:-5.31",
        "smiles": "*OC[C@H](COP(=O)([O-])[O-])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdlp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol; Cardiolipin; Cardiolipin, yeast-specific; Diphosphatidylglycerol",
            "AlgaGEM: S_Cardiolipin_c",
            "BiGG: clpn_SC",
            "KEGG: C05980",
            "iAO358: cll_122",
            "iIN800: clpn_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16O17P2R4",
        "id": "cpd12801",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "Cardiolipin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.59;1:13:13.68;1:24:2.19",
        "pkb": "1:13:-3.41;1:17:-4.66;1:21:-5.09;1:32:-5.87;1:35:-5.44",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(*)=O)OC(*)=O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphatidylinositol-3,4,5-trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'- bisphosphate); 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate); 1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate; Phosphatidylinositol-3,4,5-trisphosphate",
            "AlgaGEM: S_Phosphatidylinositol_45_3_44_4_44_5_45_trisphosphate_c",
            "AraGEM: S_Phosphatidylinositol_45_3_44_4_44_5_45_trisphosphate_c",
            "KEGG: C05981",
            "Maize_C4GEM: S_Phosphatidylinositol_45_3_44_4_44_5_45_trisphosphate_c",
            "TS_Athaliana: met300_c; met300_m; met300_p"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13O22P4R2",
        "id": "cpd12802",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.0,
        "name": "Phosphatidylinositol-3,4,5-trisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:0.88;1:3:6.48;1:9:1.32;1:10:5.98;1:17:13.06;1:22:0.38;1:23:5.47;1:27:1.97",
        "pkb": "1:17:-3.69",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Branched chain fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Branched chain fatty acid",
            "KEGG: C05996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12803",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Branched chain fatty acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-Methyl-2-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Methyl-2-oxobutanoate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12804",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(R)-3-Methyl-2-oxobutanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(S)-3-Hydroxy-3-methyl-2-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxy-3-methyl-2-oxopentanoate",
            "KEGG: C06005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12805",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(S)-3-Hydroxy-3-methyl-2-oxopentanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c3",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c3",
            "KEGG: C06012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12806",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome c3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EF-Ts",
        "abstract_compound": null,
        "aliases": [
            "Name: EF-Ts; Elongation factor Ts",
            "KEGG: C06014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12807",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "EF-Ts",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentosans",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentosans",
            "AlgaGEM: S_Pentosans_c",
            "AraGEM: S_Pentosans_c",
            "Maize_C4GEM: S_Pentosans_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12808",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pentosans",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Methylcorrinoid",
        "abstract_compound": null,
        "aliases": [
            "Name: Corrinoid protein Co2+-CH3; Methyl-Co(III) corrinoid protein; Methylcorrinoid; Methylcorrinoid protein",
            "KEGG: C06020"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H6CoN4R21",
        "id": "cpd12809",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Methylcorrinoid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:9.38;1:27:12.50;1:29:11.53",
        "smiles": "*/C1=C2/[NH+]=C(/C(*)=C3\\[NH+]=C(/C(*)=C4\\N([Co+]C)C(*)(C(*)(*)C4(*)*)C4(*)[NH+]=C1C(*)(*)C4(*)*)C(*)(*)C3(*)*)C(*)(*)C2(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corrinoid",
        "abstract_compound": null,
        "aliases": [
            "Name: Co(I) corrinoid protein; Corrinoid; Corrinoid protein; Corrinoid protein Co+",
            "KEGG: C06021"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H3CoN4R21",
        "id": "cpd12810",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Corrinoid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-8.85;1:6:9.48;1:27:12.58;1:29:11.60",
        "smiles": "*/C1=C2/[NH+]=C(/C(*)=C3\\[NH+]=C(/C(*)=C4\\N([Co])C(*)(C(*)(*)C4(*)*)C4(*)[NH+]=C1C(*)(*)C4(*)*)C(*)(*)C3(*)*)C(*)(*)C2(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitosan oligosaccharide; D-Glucosaminide",
            "AlgaGEM: S_D_45_Glucosaminide_c",
            "AraGEM: S_D_45_Glucosaminide_c",
            "KEGG: C06023",
            "Maize_C4GEM: S_D_45_Glucosaminide_c",
            "iRS1597: C06023_c"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H38N3O13",
        "id": "cpd12811",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "D-Glucosaminide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TGDG",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-O-(alpha-D-galactosyl(1->6)-O-alpha-D-galactosyl(1->6)-O-beta-D-galactosyl)-sn-glycerol; 1,2-Diacyl-3-O-(beta-D-galactosyl(1->6)-O-beta-D-galactosyl(1->6)-O- beta-D-galactosyl)-sn-glycerol; 3-[alpha-D-Galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol; Gal-alpha1->6Gal-alpha1->6Galii-beta1->3acyl2Gro; Galalpha1->6Galalpha1->6Galiibeta1->3acyl2Gro; TGDG; Trigalactosyl-diacylglycerol",
            "KEGG: C06036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H36O20R2",
        "id": "cpd12812",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "TGDG",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.58;1:12:15.07;1:14:13.42;1:20:13.01;1:25:14.54;1:28:11.76;1:29:12.20;1:33:13.94",
        "pkb": "1:8:-3.95;1:12:-3.68;1:14:-3.65;1:20:-3.65;1:25:-3.68;1:28:-3.95;1:29:-3.95;1:33:-3.68",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DGDG",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26O15R2",
        "id": "cpd12813",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "DGDG",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "acyl1->6Galbeta1->3acyl2Gro",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-O-(acyl(1->6)-O-beta-D-galactosyl)-sn-glycerol; Acyl1-monogalactosyl-diacylglycerol; Acylmono-beta-D-galactosyldiacylglycerol; acyl1->6Gal-beta1->3acyl2Gro; acyl1->6Galbeta1->3acyl2Gro",
            "KEGG: C06038"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15O11R3",
        "id": "cpd12814",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "acyl1->6Galbeta1->3acyl2Gro",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:10:14.74;1:11:13.21",
        "pkb": "1:2:-4.62;1:4:-4.00;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:14:-5.81;1:24:-5.37;1:26:-5.02",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](COC(*)=O)[C@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_416",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-O-(beta-D-glucopyranosyl(1->6)-O-beta-D- glucopyranosyl)-sn-glycerol; 1,2-Diacyl-3-O-(beta-D-glucopyranosyl(1->6)-O-beta-D- glucopyranosyl)sn-glycerol; 1,2-Diacyl-3-O-(beta-D-glucopyranosyl(1->6)-O-beta-D-glucopyranosyl)-sn-glycerol; Diglucosyl-diacylglycerol; Glc-beta1->6Glc-beta1->3acyl2Gro; Glcbeta1->6Glcbeta1->3acyl2Gro; diacyl-3-O-glucl-1-6-gluc-sn-glycerol; diglucosyl diacylglycerol",
            "AlgaGEM: S_Diglucosyl_45_diacylglycerol_c",
            "AraGEM: S_Diglucosyl_45_diacylglycerol_c",
            "KEGG: C06040",
            "Maize_C4GEM: S_Diglucosyl_45_diacylglycerol_c",
            "MetaCyc: diacyl-3-O-glucl-1-6-gluc-sn-glycerol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26O15R2",
        "id": "cpd12815",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Diglucosyl-diacylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.98;1:12:14.73;1:13:11.91;1:20:12.43;1:25:14.28;1:28:13.47;1:29:15.21",
        "pkb": "1:6:-4.35;1:8:-3.65;1:12:-3.68;1:13:-3.95;1:20:-3.95;1:25:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycerophosphoglycoglycerolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: (sn-Gro-1-P)->6Glc-beta1->6Glc-alpha1->3acyl2Gro; (sn-Gro-1-P)->6Glcbeta1->6Glcalpha1->3acyl2Gro; Glycerophosphoglycoglycerolipid",
            "KEGG: C06041"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O20PR2",
        "id": "cpd12816",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 625.0,
        "name": "Glycerophosphoglycoglycerolipid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.42;1:8:15.06;1:11:12.94;1:29:11.90;1:32:14.51;1:33:13.36;1:37:1.89;1:42:13.84",
        "pkb": "1:3:-3.95;1:8:-3.68;1:11:-3.65;1:29:-3.95;1:32:-3.68;1:33:-3.65;1:42:-3.39",
        "smiles": "*C(=O)OCC(CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)([O-])OC[C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (sn-Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro; Lipoteichoic acid",
            "KEGG: C06042"
        ],
        "charge": -25,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C92H176O140P25R2",
        "id": "cpd12817",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4297.0,
        "name": "Lipoteichoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:37:0.99;1:46:1.99;1:67:1.35;1:76:2.44;1:85:2.79;1:94:1.79;1:103:2.19;1:112:1.59",
        "pkb": "",
        "smiles": "*C(=O)OCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Alanyl-lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (D-Ala1->2Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro; D-Alanyl-lipoteichoic acid",
            "KEGG: C06043"
        ],
        "charge": -25,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C167H301N25O165P25R2",
        "id": "cpd12818",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 6072.0,
        "name": "D-Alanyl-lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclic amidines",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic amidine; Cyclic amidines",
            "KEGG: C06059",
            "iRS1563: M_C06059_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12819",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cyclic amidines",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-onehexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-onehexanoate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-onehexanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Indole alkaloid",
        "abstract_compound": null,
        "aliases": [
            "Name: Indole alkaloid",
            "KEGG: C06073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Indole alkaloid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinene",
        "abstract_compound": null,
        "aliases": [
            "Name: PINENE; Pinene",
            "AraCyc: PINENE",
            "KEGG: C06077",
            "MaizeCyc: PINENE",
            "PlantCyc: PINENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pinene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyprenol",
            "KEGG: C06081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd12823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Polyprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hopanoid",
        "abstract_compound": null,
        "aliases": [
            "Name: Hopanoid",
            "KEGG: C06084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12824",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Hopanoid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triterpenoid",
        "abstract_compound": null,
        "aliases": [
            "Name: Triterpenoid",
            "KEGG: C06085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12825",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Triterpenoid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome P-450 oxidized form",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome P-450 oxidized form",
            "KEGG: C06109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome P-450 oxidized form",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome P-450 reduced form",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome P-450 reduced form",
            "KEGG: C06110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12827",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cytochrome P-450 reduced form",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutrna(gln)",
        "abstract_compound": null,
        "aliases": [
            "Name: Glu-tRNA(Gln); Glutamyl-tRNA(Gln); L-Glutamyl-tRNA(Gln)",
            "AlgaGEM: S_L_45_Glutamyl_45_tRNA_40_Gln_41__c",
            "AraGEM: S_L_45_Glutamyl_45_tRNA_40_Gln_41__m",
            "BiGG: glutrna_gln",
            "KEGG: C06112",
            "Maize_C4GEM: S_L_45_Glutamyl_45_tRNA_40_Gln_41__c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34N6O19P2R2",
        "id": "cpd12828",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "Glu-tRNA(Gln)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ASPARTYL-TRNAASN",
        "abstract_compound": null,
        "aliases": [
            "Name: Asp-tRNA(Asn); Aspartyl-tRNA(Asn); L-Aspartyl-tRNA(Asn)",
            "AlgaGEM: S_L_45_Aspartyl_45_tRNA_40_Asn_41__c",
            "AraGEM: S_L_45_Aspartyl_45_tRNA_40_Asn_41__c",
            "BiGG: asptrna_asn",
            "KEGG: C06113",
            "Maize_C4GEM: S_L_45_Aspartyl_45_tRNA_40_Asn_41__c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28NO19P2R3",
        "id": "cpd12829",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "Asp-tRNA(Asn)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfatide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cerebroside 3-sulfate; GALACTOSYLCERAMIDE-SULFATE; Galactosylceramidesulfate; SM4s; Sulfatide; a cerebroside 3-sulfate; a galactosylceramide-sulfate; a galactosylceramidesulfate; a sulfatide",
            "AlgaGEM: S_Sulfatide_c",
            "KEGG: C06125; G11122",
            "MetaCyc: GALACTOSYLCERAMIDE-SULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H45NO11RS",
        "id": "cpd12830",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Sulfatide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.24;1:13:13.14;1:15:14.80;1:17:16.80;1:19:-1.85;1:22:14.09",
        "pkb": "1:4:-4.51;1:6:-3.98;1:13:-3.68;1:15:-2.98;1:22:-3.17;1:25:1.85",
        "smiles": "*C(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O)C(O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Digalactosylceramidesulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Digalactosylceramide-sulfate; Digalactosylceramidesulfate",
            "BiGG: digalsgalside_hs",
            "KEGG: C06127",
            "MetaCyc: Digalactosylceramide-sulfate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H55NO16RS",
        "id": "cpd12831",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 730.0,
        "name": "Digalactosylceramidesulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.23;1:30:11.96;1:32:13.13;1:43:13.75;1:45:14.80;1:46:12.50;1:50:-1.95",
        "pkb": "1:6:-3.17;1:10:1.85;1:30:-3.98;1:32:-3.68;1:43:-3.69;1:45:-2.98;1:46:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ceramidepentasaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramidepentasaccharide",
            "KEGG: C06129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12832",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ceramidepentasaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer",
        "abstract_compound": null,
        "aliases": [
            "Name: Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer",
            "BiGG: galfucgalacglcgalgluside_hs",
            "KEGG: C06130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C57H99N2O32R",
        "id": "cpd12833",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1324.0,
        "name": "Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer",
        "notes": [
            "GC"
        ],
        "pka": "1:28:11.51;1:46:11.93;1:68:13.66;1:71:12.92;1:76:12.24;1:89:14.22;1:92:12.55",
        "pkb": "1:10:1.85;1:46:-3.95;1:68:-3.69;1:71:-3.95;1:76:-3.95;1:89:-3.68;1:92:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer",
            "BiGG: fucgalacglcgalgluside_hs",
            "KEGG: C06131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H89N2O27R",
        "id": "cpd12834",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1162.0,
        "name": "Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer",
        "notes": [
            "GC"
        ],
        "pka": "1:28:12.01;1:46:12.35;1:58:13.12;1:68:13.70;1:71:12.69;1:76:11.58;1:79:14.24",
        "pkb": "1:10:1.85;1:46:-3.95;1:58:-3.69;1:68:-3.69;1:71:-3.95;1:76:-3.95;1:79:-3.68",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type A glycolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3Gal-beta1- >4Glc-beta1->1'Cer; GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer; GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer; Type A glycolipid",
            "KEGG: C06132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C59H102N3O32R",
        "id": "cpd12835",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1365.0,
        "name": "Type A glycolipid",
        "notes": [
            "GC"
        ],
        "pka": "1:28:11.85;1:46:11.45;1:68:13.65;1:71:12.85;1:76:12.47;1:79:14.21;1:86:12.17",
        "pkb": "1:10:1.85;1:46:-3.95;1:68:-3.69;1:71:-3.95;1:76:-3.95;1:79:-3.68",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly-beta-hydroxybutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly-beta-hydroxybutyrate",
            "AraGEM: S_Poly_45_beta_45_hydroxybutyrate_c; S_Poly_45_beta_45_hydroxybutyrate_m; S_Poly_45_beta_45_hydroxybutyrate_p; S_Poly_45_beta_45_hydroxybutyrate_x",
            "KEGG: C06143",
            "iRS1563: M_C06143_c; M_C06143_m; M_C06143_p; M_C06143_x",
            "iRS1597: C06143_c; C06143_m; C06143_p; C06143_x"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O2R2",
        "id": "cpd12836",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "Poly-beta-hydroxybutyrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "((R)-3-Hydroxybutanoyl)(n-2)",
        "abstract_compound": null,
        "aliases": [
            "Name: ((R)-3-Hydroxybutanoyl)(n-2)",
            "KEGG: C06147"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12O5R",
        "id": "cpd12837",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "((R)-3-Hydroxybutanoyl)(n-2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Inositol; D-Inositol",
            "KEGG: C06150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12838",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-myo-Inositol 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-myo-Inositol 5-phosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12839",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-myo-Inositol 5-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Levan n",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,6-beta-D-Fructosyl)n; (2,6-beta-D-Fructosyl)n+1; 2,6-beta-D-Fructan; 6-kestose; 6-kestotriose; Levan; Levan n",
            "BrachyCyc: 6-KESTOSE",
            "CornCyc: 6-KESTOSE",
            "KEGG: C06215",
            "MaizeCyc: 6-KESTOSE",
            "MetaCyc: 6-KESTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -220.83,
        "deltagerr": 1.14,
        "formula": "C18H32O16",
        "id": "cpd12840",
        "inchikey": "ODEHMIGXGLNAKK-OESPXIITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Levan n",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.76;1:17:12.27;1:20:14.53;1:27:12.79;1:28:10.27;1:31:13.33;1:32:13.72;1:33:14.08",
        "pkb": "1:7:-4.04;1:17:-4.04;1:20:-3.45;1:27:-4.03;1:28:-4.86;1:31:-3.69;1:32:-3.69;1:33:-3.69",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n+1)- diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n+1)- diphosphoundecaprenol"
        ],
        "charge": -11,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C175H273N24O70P2",
        "id": "cpd12841",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3891.0,
        "name": "(N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n+1)- diphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)- diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)- diphosphoundecaprenol"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C135H212N16O49P2",
        "id": "cpd12842",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2902.0,
        "name": "(N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)- diphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "fe3hox",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(III) hydroxamate; Fe(III)hydroxamate; Fe(III)hydroxamic acid; iron(III) hydroxamates",
            "BiGG: fe3hox",
            "EcoCyc: CPD0-2114",
            "KEGG: C06227",
            "MetaCyc: CPD0-2114",
            "iAF1260: fe3hox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3FeN3O6",
        "id": "cpd12843",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Fe(III)hydroxamate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.33;1:12:13.09;1:13:13.84",
        "pkb": "1:2:-2.91;1:3:-3.55;1:4:-4.17",
        "smiles": "C1(=[O][Fe]23(ON1)([O]=C(NO2)*)[O]=C(NO3)*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phytonadiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-phytyl-1,4-naphthoquinol; Phylloquinol; Phytonadiol; Vitamin K1 hydroquinone; phylloquinol",
            "AraCyc: CPD-12831",
            "CornCyc: CPD-12831",
            "KEGG: C03313",
            "MetaCyc: CPD-12831",
            "PlantCyc: CPD-12831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 470.08,
        "deltagerr": 2.68,
        "formula": "C31H48O2",
        "id": "cpd12844",
        "inchikey": "BUFJIHPUGZHTHL-NKFFZRIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Phytonadiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.38;1:11:11.30",
        "pkb": "1:8:-6.05;1:11:-6.00",
        "smiles": "C/C(=C\\Cc1c(C)c(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gla protein",
        "abstract_compound": null,
        "aliases": [
            "Name: Gla protein; Peptidyl-4-carboxyglutamate",
            "KEGG: C06246"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O6R2",
        "id": "cpd12845",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Gla protein",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.56;1:5:13.24;1:13:2.49;1:16:5.33",
        "pkb": "1:6:-6.94;1:11:1.74",
        "smiles": "*NC(=O)[C@H](CC(C(=O)[O-])C(=O)[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gla protein precursor",
        "abstract_compound": null,
        "aliases": [
            "Name: Gla protein precursor; Peptidyl-glutamate",
            "KEGG: C06247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N2O4R2",
        "id": "cpd12846",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Gla protein precursor",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.47;1:9:16.77;1:10:3.78",
        "pkb": "1:8:-6.91;1:14:1.84",
        "smiles": "*NC(=O)[C@H](CCC(=O)[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apo-[carboxylase]",
        "abstract_compound": null,
        "aliases": [
            "Name: Apo-[carboxylase]",
            "AlgaGEM: S_Apo_45__91_carboxylase_93__c",
            "KEGG: C06249"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12847",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Apo-[carboxylase]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.04;1:9:13.74",
        "pkb": "1:1:10.21;1:10:-6.58;1:13:1.85",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "btn_cbxl",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin-carboxyl-carrier protein; Holo-[carboxylase]",
            "AlgaGEM: S_Holo_45__91_carboxylase_93__c",
            "AraGEM: S_Holo_45__91_carboxylase_93__c",
            "BiGG: btnCCP",
            "JP_Creinhardtii_MSB: M_btnCCP_h",
            "KEGG: C06250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N5O4R2S",
        "id": "cpd12848",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Holo-[carboxylase]",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.74;1:15:14.96;1:23:16.70;1:24:13.15",
        "pkb": "1:9:-1.93;1:16:-1.02;1:28:1.85",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lysophospholipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Lysophospholipid",
            "AlgaGEM: S_Lysophospholipid_c",
            "KEGG: C06254"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O7PR2",
        "id": "cpd12849",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Lysophospholipid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.72;1:9:13.66",
        "pkb": "1:9:-3.40;1:12:-5.26",
        "smiles": "*OP(=O)([O-])OCC(O)COC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Globin",
        "abstract_compound": null,
        "aliases": [
            "Name: Globin",
            "AlgaGEM: S_Globin_c",
            "KEGG: C06258",
            "iRS1563: M_C06258_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12850",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Globin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome b",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome b",
            "KEGG: C06259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12851",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferrocytochrome b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome b",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome b",
            "BiGG: ficytb",
            "KEGG: C06260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12852",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ferricytochrome b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P",
        "abstract_compound": null,
        "aliases": [
            "Name: P; Phosphorus",
            "KEGG: C06262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12853",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "P",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Si",
        "abstract_compound": null,
        "aliases": [
            "Name: Si; Silicon",
            "KEGG: C06263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12854",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Si",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Al",
        "abstract_compound": null,
        "aliases": [
            "Name: Al; Aluminium",
            "KEGG: C06264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12855",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Al",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C",
        "abstract_compound": null,
        "aliases": [
            "Name: C; Carbon",
            "JM_Creinhardtii: (C16:0)-CoA; (C16:1)-CoA; (C16:2)-CoA; (C16:3)-CoA; (C16:4)-CoA; (C18:0)-CoA; (C18:1)-CoA; (C18:2)-CoA; (C18:3)-CoA; (C18:4)-CoA",
            "KEGG: C06265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12856",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "B",
        "abstract_compound": null,
        "aliases": [
            "Name: B; Boron",
            "KEGG: C06266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12857",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "V",
        "abstract_compound": null,
        "aliases": [
            "Name: V; V5+; Vanadium; vanadium; vanadium (5+); vanadium 5+; vanadium ion (V5+); vanadium(5+); vanadium, ion (V5+)",
            "EcoCyc: V+5",
            "KEGG: C06267",
            "MetaCyc: V+5"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "V",
        "id": "cpd12858",
        "inchikey": "DIMMBYOINZRKMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "V",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[V+5]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cr",
        "abstract_compound": null,
        "aliases": [
            "Name: Chromium; Cr",
            "KEGG: C06268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cr",
        "id": "cpd12859",
        "inchikey": "VYZAMTAEIAYCRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cr",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Cr]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "As",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsenic; As",
            "KEGG: C06269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3As",
        "id": "cpd12860",
        "inchikey": "RBFQJDQYXXHULB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "As",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[AsH3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin-3,5-diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3,5-di-O-beta-D-glucoside; Anthocyanidin-3,5-diglucoside; CPD-7277; anthocyanidin-3,5-diglucoside",
            "AraCyc: CPD-7277",
            "CornCyc: CPD-7277",
            "KEGG: C06361",
            "MaizeCyc: CPD-7277",
            "MetaCyc: CPD-7277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H28O15R2",
        "id": "cpd12861",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "Anthocyanidin-3,5-diglucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:26:11.90;1:27:8.78;1:28:6.66;1:32:12.99;1:35:14.46;1:39:12.43;1:42:13.49;1:43:15.04",
        "pkb": "1:26:-3.95;1:27:-5.83;1:28:-5.92;1:32:-3.68;1:35:-3.65;1:39:-3.95;1:42:-3.68;1:43:-3.65",
        "smiles": "*c1cc(-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxycinnamoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3-phenylpropanoyl-CoA; 3-hydroxy-3-phenylpropionyl-CoA; 3-hydroxy-3-phenylpropionyl-coenzyme A; Hydroxycinnamoyl-CoA; beta-hydroxyphenyl-propionyl-CoA; hydroxycinnamoyl-CoA; hydroxycinnamoyl-CoA (ambiguous)",
            "AraCyc: CPD-513",
            "CornCyc: CPD-513",
            "KEGG: C06362",
            "MaizeCyc: CPD-513",
            "MetaCyc: CPD-513"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -384.37,
        "deltagerr": 2.02,
        "formula": "C30H40N7O18P3S",
        "id": "cpd12862",
        "inchikey": "AAZZVFONLHYNDZ-NVQRUNIKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Hydroxycinnamoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.61;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:41:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-glucoside-5-hydroxycinnamoylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-glucoside-5-hydroxycinnamoylglucoside; CPD-7278; anthocyanidin 3-glucoside-5-hydroxycinnamoylglucoside",
            "AraCyc: CPD-7278",
            "CornCyc: CPD-7278",
            "KEGG: C06363",
            "MaizeCyc: CPD-7278",
            "MetaCyc: CPD-7278"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H29O15R8",
        "id": "cpd12863",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Anthocyanidin 3-glucoside-5-hydroxycinnamoylglucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.73;1:38:9.40;1:40:13.47;1:41:12.98;1:42:14.28;1:43:15.21;1:44:11.90;1:45:12.42",
        "pkb": "1:37:-2.98;1:38:-5.95;1:40:-3.65;1:41:-3.65;1:42:-3.68;1:43:-3.68;1:44:-3.95;1:45:-3.95",
        "smiles": "*c1c(*)c(*)c(-c2[o+]c3c(*)c(*)c(*)c(OC4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c3cc2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol; 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL",
            "KEGG: C06364",
            "MetaCyc: 12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O10R2",
        "id": "cpd12864",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:11:14.42;1:13:13.20;1:14:15.03",
        "pkb": "1:2:-4.70;1:4:-4.02;1:7:-3.95;1:11:-3.68;1:13:-3.65;1:14:-2.98;1:20:-5.66;1:22:-5.17",
        "smiles": "*C(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glcalpha1->2Glcalpha1->3acyl2Gro",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-O-(alpha-D-glucopyranosyl(1->2)-O-alpha-D- glucopyranosyl)sn-glycerol; 1,2-Diacyl-3-O-[alpha-D-glucopyranosyl-(1->2)-O-alpha-D-glucopyranosyl]-sn-glycerol; Glc-alpha1->2Glc-alpha1->3acyl2Gro; Glcalpha1->2Glcalpha1->3acyl2Gro",
            "KEGG: C06365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26O15R2",
        "id": "cpd12865",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "Glcalpha1->2Glcalpha1->3acyl2Gro",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.09;1:14:13.94;1:19:12.70;1:20:15.23;1:25:14.40;1:28:13.26;1:29:14.78",
        "pkb": "1:6:-4.35;1:9:-3.69;1:14:-3.65;1:19:-3.95;1:20:-2.98;1:25:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "*C(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-D-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-D-amino acid",
            "KEGG: C06378"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2NO3R2",
        "id": "cpd12866",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "N-Acyl-D-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.81;1:6:3.92",
        "pkb": "1:9:2.37",
        "smiles": "*C(=O)N[C@H](*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Protein]-D-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Protein]-D-serine",
            "KEGG: C06396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd12868",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "[Protein]-D-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-alpha-D-{(1,4)-alpha-D-Glucosyl}(n-1)-alpha-D-glucopyranoside; 4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose",
            "KEGG: C06400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd12869",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Ribulose-1,5-bisphosphate-carboxylase]-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Ribulose-1,5-bisphosphate-carboxylase]-lysine",
            "KEGG: C06403",
            "iRS1597: C06403_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd12870",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "[Ribulose-1,5-bisphosphate-carboxylase]-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:11:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Ribulose-1,5-bisphosphate-carboxylase]-N6-methyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Ribulose-1,5-bisphosphate-carboxylase]-N6-methyl-L-lysine",
            "KEGG: C06404",
            "iRS1597: C06404_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N3O2R2",
        "id": "cpd12871",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "[Ribulose-1,5-bisphosphate-carboxylase]-N6-methyl-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.73",
        "pkb": "1:6:-6.58;1:11:1.85;1:14:10.54",
        "smiles": "*NC(=O)[C@H](CCCC[NH2+]C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Methionine synthase]-cob(I)alamin",
        "abstract_compound": null,
        "aliases": [
            "Name: [Methionine synthase]-cob(I)alamin; [Methionine synthase]-cob(II)alamin",
            "KEGG: C06409"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H100CoN17O16PR2",
        "id": "cpd12872",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Methionine synthase]-cob(I)alamin",
        "notes": [
            "GC"
        ],
        "pka": "1:61:12.59;1:65:15.39;1:75:14.51;1:78:1.82;2:4:16.76;2:6:13.60;2:10:12.77",
        "pkb": "1:2:7.05;1:4:7.91;1:5:8.80;1:61:-3.87;1:75:-2.98;1:84:5.96;2:7:-7.24;2:12:1.93;2:14:6.74",
        "smiles": "*NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(*)=O.C/C1=C2/[NH+]=C(/C=C3\\[NH+]=C(/C(C)=C4\\N([Co+])C([C@H](CC(N)=O)[C@@]4(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@H](n5cnc6cc(C)c(C)cc65)[C@@H]4O)[C@]4(C)[NH+]=C1[C@@H](CCC(N)=O)[C@]4(C)CC(N)=O)[C@@H](CCC(N)=O)C3(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Methionine synthase]-methylcob(I)alamin",
        "abstract_compound": null,
        "aliases": [
            "Name: [Methionine synthase]-methylcob(I)alamin",
            "KEGG: C06410"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H103CoN17O16PR2",
        "id": "cpd12873",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Methionine synthase]-methylcob(I)alamin",
        "notes": [
            "GC"
        ],
        "pka": "1:61:12.59;1:65:15.42;1:75:14.52;1:78:1.82;2:4:16.76;2:6:13.60;2:10:12.77",
        "pkb": "1:2:7.08;1:4:7.95;1:5:8.84;1:61:-3.87;1:75:-2.98;1:84:5.96;2:7:-7.24;2:12:1.93;2:14:6.74",
        "smiles": "*NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(*)=O.C[Co+]N1/C2=C(/C)C3=[NH+]/C(=C\\C4=[NH+]/C(=C(/C)C5=[NH+][C@@](C)(C1[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n2cnc6cc(C)c(C)cc62)[C@@H]1O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavoprotein",
            "KEGG: C06411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12874",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Flavoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmitoyl-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoyl-protein",
            "KEGG: C06412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12875",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Palmitoyl-protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine",
            "KEGG: C06432"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -454.2,
        "deltagerr": 2.82,
        "formula": "C37H57N8O25P2",
        "id": "cpd12876",
        "inchikey": "FOEDSVRZGQIXSP-XSOIKTQOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:1.72;1:25:2.86;1:27:12.05;1:36:13.63;1:49:3.35;1:51:9.58;1:71:3.87",
        "pkb": "1:67:10.32",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Diacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Diacylglycerol; 1-3-Diglycerides",
            "KEGG: C06437",
            "MetaCyc: 1-3-Diglycerides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O5R2",
        "id": "cpd12877",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "1,3-Diacylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.64",
        "pkb": "1:1:-3.40;1:9:-4.96;1:12:-5.56",
        "smiles": "*C(=O)OCC(O)COC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylcobalamin",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylcobalamin; algobaz; cobamet; cobametin; mecobalamin; methyl cobalamine; methyl-B12; methylcob(III)alamin; methylcobalamin; vancomin",
            "AlgaGEM: S_Methylcobalamin_c",
            "AraGEM: S_Methylcobalamin_c",
            "EcoCyc: CPD-9037",
            "KEGG: C06453",
            "MetaCyc: CPD-9037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C63H91CoN13O14P",
        "id": "cpd12878",
        "inchikey": "JEWJRMKHSMTXPP-WZHZPDAFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1344.0,
        "name": "Methylcobalamin",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.59;1:76:15.42;1:86:14.52;1:89:1.82",
        "pkb": "1:2:7.08;1:4:7.95;1:5:8.84;1:6:5.96;1:72:-3.87;1:86:-2.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-3]753(C)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketosteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketosteroid",
            "KEGG: C06479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12879",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ketosteroid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Seryl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Seryl-tRNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12880",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "L-Seryl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "L-Selenocysteinyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Selenocysteinyl-tRNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "L-Selenocysteinyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Oxidized dithioerythritol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-cis-Dihydroxy-1,2-dithiacyclohexane; 4,5-cis-dihydroxy-1,2-dithiacyclohexane; Oxidized dithioerythritol",
            "KEGG: C06484",
            "MetaCyc: 45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.77,
        "deltagerr": 1.69,
        "formula": "C4H8O2S2",
        "id": "cpd12882",
        "inchikey": "YPGMOWHXEQDBBV-ZXZARUISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Oxidized dithioerythritol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.48;1:8:14.90",
        "pkb": "1:7:-3.33;1:8:-3.33",
        "smiles": "O[C@@H]1CSSC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-Diamino-5-formamidopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-Diamino-5-N-formamidopyrimidine; 4,6-Diamino-5-formamidopyrimidine",
            "KEGG: C06502"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.99,
        "deltagerr": 1.79,
        "formula": "C5H8N5O",
        "id": "cpd12883",
        "inchikey": "MVYUVUOSXNYQLL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "4,6-Diamino-5-formamidopyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.43",
        "pkb": "1:2:6.91;1:6:1.41;1:7:-5.24;1:10:-5.91;1:11:-5.24",
        "smiles": "Nc1nc[nH+]c(N)c1NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pencilca",
        "abstract_compound": null,
        "aliases": [
            "Name: Penicilloic acid",
            "BiGG: pencilca",
            "KEGG: C06567",
            "iMO1053-PAO1: pencilca",
            "iMO1056: pencilca",
            "iYO844: pencilca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12N2O4RS",
        "id": "cpd12884",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Penicilloic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.39;1:15:0.84",
        "pkb": "1:3:4.00;1:8:7.88",
        "smiles": "*[NH2+][C@H](C(=O)[O-])[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Olivanic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Olivanic acid",
            "KEGG: C06663"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9NO4RS",
        "id": "cpd12885",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Olivanic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.22;1:12:3.11;1:15:15.00",
        "pkb": "1:9:-9.23;1:15:-2.80",
        "smiles": "*SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Monosaccharide",
            "KEGG: C06698"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12886",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Monosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polar amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Polar amino acid",
            "KEGG: C06699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12887",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Polar amino acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonpolar amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonpolar amino acid",
            "KEGG: C06700"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12888",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Nonpolar amino acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyamine",
            "KEGG: C06702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12889",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Polyamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quaternary amine",
        "abstract_compound": null,
        "aliases": [
            "Name: Quaternary amine",
            "KEGG: C06703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12890",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Quaternary amine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iron chelate",
        "abstract_compound": null,
        "aliases": [
            "Name: Iron chelate",
            "KEGG: C06704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12891",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Iron chelate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsular polysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsular polysaccharide",
            "KEGG: C06705"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12892",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Capsular polysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lipo-oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipo-oligosaccharide",
            "KEGG: C06706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12893",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lipo-oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichoic acid",
            "KEGG: C06707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12894",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Teichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xenobiotic",
        "abstract_compound": null,
        "aliases": [
            "Name: Xenobiotic",
            "KEGG: C06708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12895",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Xenobiotic",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-O-beta-D-Glucosyl-cis-p-coumarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-O-beta-D-Glucosyl-cis-p-coumarate; 4'-O-beta-D-glucosyl-cis-p-coumarate",
            "KEGG: C06739",
            "MetaCyc: 4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.96,
        "deltagerr": 1.13,
        "formula": "C15H17O8",
        "id": "cpd12896",
        "inchikey": "LJFYQZQUAULRDF-LSSWKVNRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "4'-O-beta-D-Glucosyl-cis-p-coumarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.03;1:19:12.20;1:20:14.42;1:21:13.20;1:23:15.03",
        "pkb": "1:10:-5.36;1:14:-4.30;1:19:-3.95;1:20:-3.68;1:21:-3.65;1:23:-2.98",
        "smiles": "O=C([O-])/C=C\\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucosyl-limonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucosyl-limonin; Limonin 17-beta-D-glucoside; glucosyl-limonin; limonin 17-beta-D-glucoside",
            "CornCyc: GLUCOSYL-LIMONIN",
            "KEGG: C06740",
            "MetaCyc: GLUCOSYL-LIMONIN",
            "PoplarCyc: GLUCOSYL-LIMONIN",
            "SoyCyc: GLUCOSYL-LIMONIN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H41O14",
        "id": "cpd12897",
        "inchikey": "FYIKIBQJAJRKQM-WNCNYDOCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glucosyl-limonin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:14:19.87;1:35:3.97;1:43:14.42;1:44:15.03;1:45:13.20;1:46:12.21",
        "pkb": "1:28:-2.89;1:43:-3.68;1:44:-2.98;1:45:-3.65;1:46:-3.95",
        "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@@]12O[C@@H]2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Feruloyl-polysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Feruloyl-polysaccharide",
            "KEGG: C06741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12898",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Feruloyl-polysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly(ADPribose)",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly(ADPribose)",
            "KEGG: C06743"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N5O13P2R2",
        "id": "cpd12899",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 543.0,
        "name": "Poly(ADPribose)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Deoxyoctulosonyl-lipopolysaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Deoxyoctulosonyl-lipopolysaccharide",
            "KEGG: C06744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12900",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Deoxyoctulosonyl-lipopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1,4)-beta-D-Glucuronan",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4)-beta-D-Glucuronan",
            "KEGG: C06750"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12901",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(1,4)-beta-D-Glucuronan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Factor",
        "abstract_compound": null,
        "aliases": [
            "Name: Alpha-factor; Saccharomyces cerevisiae mating pheromon alpha factor; alpha factor; alpha-Factor",
            "BrachyCyc: CPD-10691",
            "KEGG: C06766",
            "MetaCyc: Alpha-factor; CPD-10691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12902",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-Factor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrasaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrasaccharide",
            "KEGG: C06768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd12903",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Tetrasaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colestipol",
        "abstract_compound": null,
        "aliases": [
            "Name: Colestipol; Epichlorohydrin-tetraethylenepentamine polymer",
            "KEGG: C06925"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H31ClN5O",
        "id": "cpd12931",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Colestipol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lypressin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-L-Lysine vasopressin; LVP; Lypressin; Lys-vasopressin",
            "KEGG: C07105"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -281.69,
        "deltagerr": 6.32,
        "formula": "C46H67N13O12S2",
        "id": "cpd12991",
        "inchikey": "BJFIDCADFRDPIO-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1056.0,
        "name": "Lypressin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:11.90;1:25:13.27;1:44:12.62;1:46:11.46;1:57:12.25;1:73:9.43",
        "pkb": "1:40:7.65;1:43:10.26;1:73:-5.96",
        "smiles": "NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C([NH3+])CSSCC(C(=O)N2CCCC2C(=O)NC(CCCC[NH3+])C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[enzyme]-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: [eIF5A-precursor]-lysine; [enzyme]-lysine",
            "KEGG: C07281"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd13044",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "[enzyme]-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:11:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[eIF5A-precursor]-deoxyhypusine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N6-(4-Aminobutyl)-L-lysine; [eIF5A-precursor]-deoxyhypusine",
            "KEGG: C07282"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H24N4O2R2",
        "id": "cpd13045",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "[eIF5A-precursor]-deoxyhypusine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.93;1:6:13.60",
        "pkb": "1:7:-6.58;1:12:1.85;1:14:10.86;1:19:10.09",
        "smiles": "*NC(=O)[C@H](CCCC[NH2+]CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1->3)-beta-D-Galactans",
        "abstract_compound": null,
        "aliases": [
            "Name: (1->3)-beta-D-Galactans; (1->3)-beta-D-Galactopyranans",
            "KEGG: C07283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd13046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "(1->3)-beta-D-Galactans",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Arabino-galacto-(1->6)]-(1->3)-beta-D-galactans",
        "abstract_compound": null,
        "aliases": [
            "Name: [Arabino-galacto-(1->6)]-(1->3)-beta-D-galactans",
            "KEGG: C07286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H48O23",
        "id": "cpd13047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "[Arabino-galacto-(1->6)]-(1->3)-beta-D-galactans",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrofurano derivative",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrofurano derivative",
            "KEGG: C07291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13048",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Dihydrofurano derivative",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutaredoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutaredoxin",
            "KEGG: C07292"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N3O6S",
        "id": "cpd13049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Glutaredoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gtdss",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutaredoxin disulfide",
            "KEGG: C07293",
            "iMO1053-PAO1: gtdss",
            "iMO1056: gtdss"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30N6O12S2",
        "id": "cpd13050",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Glutaredoxin disulfide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cutin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cutin",
            "KEGG: C07299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13051",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cutin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cutin monomer",
        "abstract_compound": null,
        "aliases": [
            "Name: Cutin monomer",
            "KEGG: C07300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13052",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cutin monomer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Products of ATP breakdown",
        "abstract_compound": null,
        "aliases": [
            "Name: Products of ATP breakdown; products-of-ATP-breakdown; unspecified products of ATP breakdown",
            "KEGG: C07305",
            "MetaCyc: PRODUCTS-OF-ATP-BREAKDOWN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13053",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Products of ATP breakdown",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cacodylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cacodylate; DMAV; Dimethylarsinate; cacodylate; dimethylarsinate",
            "EcoCyc: DIMETHYLARSINATE",
            "KEGG: C07308",
            "MetaCyc: DIMETHYLARSINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6AsO2",
        "id": "cpd13054",
        "inchikey": "OGGXGZAMXPVRFZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Cacodylate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:6.22",
        "pkb": "",
        "smiles": "C[As](C)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sucralfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sucralfate",
            "KEGG: C07314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14O11R8",
        "id": "cpd13055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Sucralfate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-4.36;1:10:-3.96;1:11:-5.17;1:19:-4.56;1:21:-3.71;1:23:-4.81;1:27:-4.16;1:29:-3.35",
        "smiles": "*OC[C@H]1O[C@H](O[C@]2(CO*)O[C@H](CO*)[C@@H](O*)[C@@H]2O*)[C@H](O*)[C@@H](O*)[C@@H]1O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phlorisobutyrophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone; 2-methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone; Phlorisobutyrophenone; phlorisobutanophenone; phlorisobutyrophenone",
            "AraCyc: CPD-7104",
            "BrachyCyc: CPD-7104",
            "ChlamyCyc: CPD-7104",
            "KEGG: C07351",
            "MetaCyc: CPD-7104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.92,
        "deltagerr": 1.56,
        "formula": "C10H12O4",
        "id": "cpd13057",
        "inchikey": "BNEBXEZRBLYBCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phlorisobutyrophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.67;1:8:7.96;1:9:10.96;1:11:17.36",
        "pkb": "1:7:-4.61;1:8:-6.33;1:9:-4.61;1:14:-7.82",
        "smiles": "CC(C)C(=O)c1c(O)cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrazepam",
            "KEGG: C07487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11N3O3",
        "id": "cpd13083",
        "inchikey": "KJONHKAYOJNZEC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Nitrazepam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:11.66",
        "pkb": "1:5:2.65;1:12:-9.02",
        "smiles": "O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etanercept",
        "abstract_compound": null,
        "aliases": [
            "Name: Etanercept",
            "KEGG: C07897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13195",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Interferon alfa-2a",
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        "aliases": [
            "Name: Interferon alfa-2a; Interferon alpha-2A",
            "KEGG: C07900"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Interferon alfa-2a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "Interferon beta-1b",
        "abstract_compound": null,
        "aliases": [
            "Name: Interferon beta-1b",
            "KEGG: C07901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13197",
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        "name": "Interferon beta-1b",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Interferon gamma-1b",
        "abstract_compound": null,
        "aliases": [
            "Name: Interferon gamma-1b",
            "KEGG: C07902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13198",
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        "name": "Interferon gamma-1b",
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        "pka": "",
        "pkb": "",
        "smiles": "",
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    {
        "abbreviation": "Aldesleukin",
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        "aliases": [
            "Name: Aldesleukin; Interleukin-2",
            "KEGG: C07903"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13199",
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        "name": "Aldesleukin",
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        "abbreviation": "Botulin A",
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            "Name: Botulin A; Botulinum toxin type A",
            "KEGG: C07946"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 0.0,
        "name": "Botulin A",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzalkonium chloride",
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        "aliases": [
            "Name: Benzalkonium chloride; Parasterol",
            "KEGG: C08037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13ClNR",
        "id": "cpd13267",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 35.0,
        "name": "Benzalkonium chloride",
        "notes": [
            "GC"
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        "pka": "1:2:17.90;2:1:-7.00",
        "pkb": "",
        "smiles": "*[N+](C)(C)Cc1ccccc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Povidone-iodine",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyvinylpyrrolidone-iodine complex; Povidone-iodine",
            "KEGG: C08043"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9I2NOR2",
        "id": "cpd13269",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Povidone-iodine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroid",
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        "aliases": [
            "Name: Thyroid",
            "KEGG: C08215"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13319",
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        "name": "Thyroid",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Fucoidan",
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        "aliases": [
            "Name: Fucoidan",
            "KEGG: C08253"
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        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H27O21R4S3",
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        "name": "Fucoidan",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Polysialic acid acetylated at O-9",
        "abstract_compound": null,
        "aliases": [
            "Name: Polysialic acid acetylated at O-9",
            "KEGG: C08721"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO9R3",
        "id": "cpd13333",
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        "name": "Polysialic acid acetylated at O-9",
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Agar",
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            "Name: Agar",
            "KEGG: C08815"
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        "formula": null,
        "id": "cpd13334",
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        "name": "Agar",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carrageenan",
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        "aliases": [
            "Name: Carrageenan",
            "KEGG: C08818"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "Carrageenan",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholla gum",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholla gum",
            "KEGG: C08820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13336",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 0.0,
        "name": "Cholla gum",
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        "pka": "",
        "pkb": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gum arabic",
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            "Name: Gum arabic",
            "KEGG: C08822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd13337",
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        "mass": 0.0,
        "name": "Gum arabic",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gum ghatti",
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        "aliases": [
            "Name: Gum ghatti",
            "KEGG: C08824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13338",
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        "linked_compound": null,
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        "name": "Gum ghatti",
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    },
    {
        "abbreviation": "Gum karaya",
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        "aliases": [
            "Name: Gum karaya",
            "KEGG: C08826"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13339",
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        "mass": 0.0,
        "name": "Gum karaya",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tragacanth",
        "abstract_compound": null,
        "aliases": [
            "Name: Gum tragacanth; Tragacanth",
            "KEGG: C08827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13340",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Tragacanth",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesquite gum",
        "abstract_compound": null,
        "aliases": [
            "Name: Mesquite gum",
            "KEGG: C08828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13341",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 0.0,
        "name": "Mesquite gum",
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        "source": "Primary Database"
    },
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        "abbreviation": "Activated methyl group",
        "abstract_compound": null,
        "aliases": [
            "Name: Activated methyl group",
            "AlgaGEM: S_Activated_32_methyl_32_group_c",
            "AraGEM: S_Activated_32_methyl_32_group_c",
            "KEGG: C10905",
            "Maize_C4GEM: S_Activated_32_methyl_32_group_c",
            "iRS1563: M_C10905_c"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13342",
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        "mass": 0.0,
        "name": "Activated methyl group",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Assert",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-4(or 5)-methylbenzoic acid methyl ester; 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]- 4(or 5)-methylbenzoic acid methyl ester; Assert; Imazamethabenz; Imazamethabenz-methyl",
            "KEGG: C11083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13343",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Assert",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Dihydroxymethylglutaryl-CoA reductase (NADPH)]",
        "abstract_compound": null,
        "aliases": [
            "Name: [Dihydroxymethylglutaryl-CoA reductase (NADPH)]",
            "KEGG: C11137"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13345",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 0.0,
        "name": "[Dihydroxymethylglutaryl-CoA reductase (NADPH)]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,3'-Triiodophenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,3'-Triiodophenylpyruvate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13346",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3,5,3'-Triiodophenylpyruvate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "[Dihydroxymethylglutaryl-CoA reductase (NADPH)] phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Dihydroxymethylglutaryl-CoA reductase (NADPH)] phosphate",
            "KEGG: C11139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13347",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Dihydroxymethylglutaryl-CoA reductase (NADPH)] phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polybrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadimethrine bromide; Polybrene",
            "KEGG: C11205"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H32Br2N2",
        "id": "cpd13355",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 374.0,
        "name": "Polybrene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacterio-chlorophyll c",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacterio-chlorophyll c; Bacterio-chlorophyll d; Bacterio-chlorophyll e; CPD-9092; bacteriochlorophyll c",
            "KEGG: C11244",
            "MetaCyc: CPD-9092"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H51MgN4O4R3",
        "id": "cpd13357",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 738.0,
        "name": "Bacterio-chlorophyll c",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Solutol HS 15",
        "abstract_compound": null,
        "aliases": [
            "Name: Solutol HS 15",
            "KEGG: C11317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H40O4",
        "id": "cpd13361",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Solutol HS 15",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin C complex sulfate; Gentamicin sulfate; Gentamycin sulfate",
            "KEGG: C11334"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H42N5O11R2S",
        "id": "cpd13362",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "Gentamicin sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:14:12.55;2:16:13.84;2:20:13.16",
        "pkb": "2:14:-3.78;2:16:-3.42;2:17:7.57;2:19:9.19;2:20:-3.63;2:21:9.66;2:31:10.75;2:33:8.71",
        "smiles": "O=S(=O)([O-])[O-].[1*][C@@H]([NH2+][2*])[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amino group donor",
        "abstract_compound": null,
        "aliases": [
            "Name: Amino group donor",
            "KEGG: C11349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13363",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Amino group donor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formyl-L-methionyl peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: FORMYL-L-METHIONYL-PEPTIDE; Formyl-L-methionyl peptide; formyl-L-methionyl peptide",
            "KEGG: C11439",
            "iRS1563: M_C11439_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N4O6R3S",
        "id": "cpd13364",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Formyl-L-methionyl peptide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.52;1:10:14.57;1:13:15.40;1:15:12.21;1:23:3.58",
        "pkb": "1:17:-1.39;1:19:-2.97",
        "smiles": "*[C@H](NC(=O)[C@H](*)NC(=O)[C@H](*)NC(=O)C(CCSC)NC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methionyl peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: METHIONYL-PEPTIDE; Methionyl peptide; methionyl peptide",
            "KEGG: C11440",
            "iRS1563: M_C11440_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H17N4O5R3S",
        "id": "cpd13365",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Methionyl peptide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.50;1:10:14.70;1:13:15.52;1:21:3.28",
        "pkb": "1:15:8.12;1:17:-2.67;1:18:-3.60",
        "smiles": "*[C@H](NC(=O)[C@H](*)NC(=O)[C@H](*)NC(=O)C([NH3+])CCSC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyl-[pcp]",
            "KEGG: C11444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3ORS",
        "id": "cpd13366",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "Acetyl-[pcp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoyl-[peptidyl-carrier protein SgcC2]; 3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp]",
            "KEGG: C11449"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10ClNO3RS",
        "id": "cpd13367",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:7.73;1:16:11.70",
        "pkb": "1:7:-7.05;1:11:8.55;1:13:-5.94;1:16:-6.64",
        "smiles": "*SC(=O)C[C@H]([NH3+])c1cc(O)c(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxy-L-phenylalanyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxy-L-phenylalanyl-[pcp]",
            "KEGG: C11463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10NO3RS",
        "id": "cpd13368",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "3,4-Dihydroxy-L-phenylalanyl-[pcp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp]",
            "KEGG: C11464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9ClNO3RS",
        "id": "cpd13369",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA containing guanine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA containing guanine",
            "KEGG: C11475"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N5O17P3R2",
        "id": "cpd13370",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "DNA containing guanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugar",
        "abstract_compound": null,
        "aliases": [
            "Name: Sugar",
            "KEGG: C11477",
            "iRS1597: C11477_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13371",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Sugar",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing 5-aminomethyl-2-thiouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing 5-aminomethyl-2-thiouridine; tRNA containing nm5s2U",
            "KEGG: C11478"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29N3O20P3R2S",
        "id": "cpd13372",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tRNA containing 5-aminomethyl-2-thiouridine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Holo-Lys2",
        "abstract_compound": null,
        "aliases": [
            "Name: Holo-Lys2; [Enzyme]-Phosphopantetheine; [Enzyme]-acyl-binding site; [Enzyme]-phosphopantetheine",
            "AlgaGEM: S_Holo_45_Lys2_c",
            "KEGG: C11482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd13373",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "Holo-Lys2",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphospho-myo-inositol polyphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphospho-myo-inositol polyphosphate",
            "KEGG: C11524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13374",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Diphospho-myo-inositol polyphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myo-Inositol polyphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: myo-Inositol polyphosphate",
            "KEGG: C11525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13375",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "myo-Inositol polyphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(Acyloxy)acyl group of bacterial toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Acyloxy)acyl group of bacterial toxin",
            "KEGG: C11547"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H87N2O25P2R7",
        "id": "cpd13376",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1234.0,
        "name": "3-(Acyloxy)acyl group of bacterial toxin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.61;1:21:0.61;1:22:5.65;1:35:13.15;1:44:12.31;1:51:1.31;1:52:6.37;1:59:15.01",
        "pkb": "1:35:-3.65;1:59:-2.80",
        "smiles": "*CCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO*)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)CC(CCCCCCC*)OC(*)=O)[C@H]2NC(=O)CC(CCCCCCC*)OC(*)=O)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyacyl group of bacterial toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyacyl group of bacterial toxin",
            "KEGG: C11548"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H89N2O23P2R5",
        "id": "cpd13377",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1178.0,
        "name": "3-Hydroxyacyl group of bacterial toxin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.80;1:21:0.61;1:22:5.65;1:28:15.01;1:35:13.16;1:44:12.37;1:51:1.31;1:52:6.37",
        "pkb": "1:28:-2.80;1:35:-3.65",
        "smiles": "*CCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO*)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)CC(O)CCCCCCC*)[C@H]2NC(=O)CC(O)CCCCCCC*)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly[(R)-3-hydroxyoctanoate]n",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly[(R)-3-hydroxyoctanoate]n; Poly[(R)-3-hydroxyoctanoate]n-x",
            "KEGG: C11549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14O2R2",
        "id": "cpd13378",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Poly[(R)-3-hydroxyoctanoate]n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly[(R)-3-hydroxyoctanoate]x",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly[(R)-3-hydroxyoctanoate]x",
            "KEGG: C11550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14O2R2",
        "id": "cpd13379",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Poly[(R)-3-hydroxyoctanoate]x",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly[(R)-3-hydroxybutanoate]n",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly[(R)-3-hydroxybutanoate]n; Poly[(R)-3-hydroxybutanoate]n-x",
            "KEGG: C11551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O2R2",
        "id": "cpd13380",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Poly[(R)-3-hydroxybutanoate]n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poly[(R)-3-hydroxybutanoate]x",
        "abstract_compound": null,
        "aliases": [
            "Name: Poly[(R)-3-hydroxybutanoate]x",
            "KEGG: C11552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O2R2",
        "id": "cpd13381",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Poly[(R)-3-hydroxybutanoate]x",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Heparan sulfate]-glucosamine 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Heparan sulfate]-glucosamine 3-sulfate",
            "KEGG: C11553"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H27N2O27RS4",
        "id": "cpd13382",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "[Heparan sulfate]-glucosamine 3-sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate); 1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate",
            "KEGG: C11554"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14O19P3R2",
        "id": "cpd13383",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:0.63;1:3:5.72;1:6:13.26;1:12:14.28;1:14:12.59;1:18:1.94;1:24:1.21;1:25:6.34",
        "pkb": "1:6:-3.67;1:12:-3.67;1:14:-3.69",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptd135bp_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',5'-bisphosphate); 1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate; 1-Phosphatidyl-D-myo-inositol 3,5-bisphosphate, yeast-specific",
            "BiGG: ptd135bp_SC",
            "KEGG: C11556",
            "iIN800: ptd135bp_SC",
            "iMM904: ptd135bp_SC"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14O19P3R2",
        "id": "cpd13384",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:0.81;1:3:1.35;1:9:1.99;1:10:6.49;1:15:13.75;1:17:12.59;1:20:13.17;1:23:5.89",
        "pkb": "1:15:-3.69;1:17:-3.69;1:20:-3.69",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phosphatidyl-1D-myo-inositol 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate); 1-Phosphatidyl-1D-myo-inositol 5-phosphate",
            "KEGG: C11557"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15O16P2R2",
        "id": "cpd13385",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "1-Phosphatidyl-1D-myo-inositol 5-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.89;1:5:1.08;1:6:1.92;1:11:13.75;1:13:12.46;1:16:13.10;1:19:6.19",
        "pkb": "1:1:-3.65;1:11:-3.67;1:13:-3.69;1:16:-3.67;1:30:-5.26",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycoprotein with the oligosaccharide chain attached by N-glycosyl linkage to protein L-asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycoprotein with the oligosaccharide chain attached by N-glycosyl linkage to protein L-asparagine",
            "KEGG: C11572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H32N5O13R3",
        "id": "cpd13386",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "Glycoprotein with the oligosaccharide chain attached by N-glycosyl linkage to protein L-asparagine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.79;1:13:10.85;1:20:12.14;1:22:13.27;1:24:14.65;1:31:11.62;1:33:13.74",
        "pkb": "1:3:1.93;1:22:-3.51;1:24:-2.98;1:33:-3.49",
        "smiles": "*NC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polymyxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Polymyxin B; Polymyxin_B; polymyxin B",
            "KEGG: C11612",
            "MetaCyc: CPD-19297"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H100N16O13R",
        "id": "cpd13387",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1188.0,
        "name": "Polymyxin B",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.57;1:54:12.50;1:65:12.04",
        "pkb": "1:35:8.84;1:38:9.84;1:41:9.54;1:62:10.23;1:77:9.24",
        "smiles": "*CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polymyxin B sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polymixin B sulfate; Polymyxin B sulfate",
            "KEGG: C11613"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H100N16O17RS",
        "id": "cpd13388",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1285.0,
        "name": "Polymyxin B sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenyl-Cys methyl esters",
        "abstract_compound": null,
        "aliases": [
            "Name: Prenyl-Cys methyl esters",
            "KEGG: C11614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N3O4R2S",
        "id": "cpd13389",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Prenyl-Cys methyl esters",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triton X-100",
        "abstract_compound": null,
        "aliases": [
            "Name: Triton X-100; alpha-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy- 1,2-ethanediyl); alpha-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)",
            "AraCyc: CPD-7988",
            "EcoCyc: CPD-7988",
            "KEGG: C11623",
            "MetaCyc: CPD-7988",
            "PlantCyc: CPD-7988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.23,
        "deltagerr": 1.27,
        "formula": "C16H26O2",
        "id": "cpd13390",
        "inchikey": "JYCQQPHGFMYQCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Triton X-100",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.10",
        "pkb": "1:1:-2.75;1:4:-4.85",
        "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tween 20",
        "abstract_compound": null,
        "aliases": [
            "Name: POE (20) sorbitan monolaurate; POE (6) sorbitol monolaurate; Tween 20; monododecanoate; polyoxyethylene (20) sorbitan monolaurate; polyoxyethylene sorbitan monolaurate; polysorbate 20; sorbitan; tween (R) 20",
            "EcoCyc: CPD-3566",
            "KEGG: C11624",
            "MetaCyc: CPD-3566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -279.29,
        "deltagerr": 2.66,
        "formula": "C26H50O10",
        "id": "cpd13391",
        "inchikey": "HMFKFHLTUCJZJO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.0,
        "name": "Tween 20",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.60;1:31:14.64;1:35:15.12",
        "pkb": "1:5:-4.55;1:7:-4.23;1:10:-2.75;1:12:-3.49;1:28:-4.97;1:31:-2.75;1:32:-3.91;1:35:-2.75",
        "smiles": "CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tween 80",
        "abstract_compound": null,
        "aliases": [
            "Name: Polysorbate 80; Tween 80; polysorbate 80",
            "EcoCyc: CPD-3563",
            "KEGG: C11625",
            "MetaCyc: CPD-3563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -247.21,
        "deltagerr": 2.94,
        "formula": "C32H60O10",
        "id": "cpd13392",
        "inchikey": "HDTIFOGXOGLRCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 604.0,
        "name": "Tween 80",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.12;1:15:14.64;1:22:15.60",
        "pkb": "1:4:-4.55;1:6:-4.97;1:8:-4.23;1:11:-3.91;1:12:-2.75;1:15:-2.75;1:19:-3.49;1:22:-2.75",
        "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penillic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Penillic acid",
            "KEGG: C11746"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O4RS",
        "id": "cpd13395",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Penillic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.16;1:11:18.13;1:15:1.43",
        "pkb": "1:12:7.60",
        "smiles": "*C1=[NH+]C(C(=O)[O-])C2SC(C)(C)[C@H](C(=O)[O-])N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Mercapto-N-[(5-oxo-4(5H)-oxazolylidene)methyl]-valine; Penicillenic acid",
            "KEGG: C11747"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -83.46,
        "deltagerr": 2.56,
        "formula": "C9H11N2O4S",
        "id": "cpd13396",
        "inchikey": "LJJFZCGLRICWLJ-MXTDHUQFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Penicillenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:19.98;1:13:3.84;1:14:9.84",
        "pkb": "1:5:-0.89",
        "smiles": "CC(C)(S)[C@H](N/C=C1/N=COC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylpenicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methylpenicillin",
            "KEGG: C11756"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N2O4RS",
        "id": "cpd13397",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "6-Methylpenicillin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.28;1:13:3.13",
        "pkb": "1:9:-6.77;1:17:1.69",
        "smiles": "*C(=O)N[C@]1(C)C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclic amide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic amide",
            "KEGG: C11824",
            "iRS1563: M_C11824_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13399",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cyclic amide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n- diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n+1- diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n+1-diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n- diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n+1-diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphosphoundecaprenol",
            "KEGG: C11826"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C133H216N16O45P2",
        "id": "cpd13400",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1874.0,
        "name": "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)]n- diphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n- diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n+1- diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n+1-diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n- diphosphoundecaprenol; [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n-diphosphoundecaprenol",
            "KEGG: C11827"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C135H214N16O49P2",
        "id": "cpd13401",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1918.0,
        "name": "[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-g-D-Glu-A2pm-D-Ala-D-Ala)]n- diphosphoundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugar 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sugar 1-phosphate",
            "KEGG: C11828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd13402",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Sugar 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tunicamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-5242; N-[2-[3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl) tetrahydropyran-2-yl]oxy-6-[2-[5-[(2,4-dioxo-1H-pyrimidin-1-yl)] -3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-4,5- dihydroxy-tetrahydropyran-3-yl]-5-methyl-hex-2-enamide; Tunicamycin; tunicamycin",
            "EcoCyc: CPD-5242",
            "KEGG: C12063",
            "MetaCyc: CPD-5242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N4O16R",
        "id": "cpd13403",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "Tunicamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.40;1:10:13.09;1:26:14.02;1:28:14.58;1:29:11.91;1:41:9.70;1:45:13.47;1:46:12.76",
        "pkb": "1:10:-3.60;1:26:-3.52;1:28:-3.63;1:45:-3.67;1:46:-3.79",
        "smiles": "*C(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CC(O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "c26coa",
        "abstract_compound": null,
        "aliases": [
            "Name: C26-CoA",
            "KEGG: C12146",
            "iIN800: c26coa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31N7O17P3RS",
        "id": "cpd13404",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C26-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "*C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyvinyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyvinyl acetate",
            "KEGG: C12282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O2R2",
        "id": "cpd13408",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Polyvinyl acetate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp]",
            "KEGG: C12348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17O8RS",
        "id": "cpd13411",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.73;1:6:8.25;1:8:15.03;1:10:9.35;1:12:14.02;1:17:10.42;1:19:8.78",
        "pkb": "",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp]",
            "KEGG: C12349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H19O8RS",
        "id": "cpd13412",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.73;1:6:8.25;1:8:15.03;1:10:9.35;1:12:14.02;1:17:10.42;1:19:8.78",
        "pkb": "",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp]",
            "KEGG: C12350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21O8RS",
        "id": "cpd13413",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.38;1:6:8.69;1:8:15.03;1:10:8.15;1:12:14.02;1:17:15.73;1:19:9.28",
        "pkb": "1:25:-5.81",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp]",
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            "Name: 3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp]",
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        "name": "3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp]",
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        "source": "Primary Database"
    },
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        "abbreviation": "3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp]",
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        "aliases": [
            "Name: 3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp]",
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        "name": "3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp]",
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        "source": "Primary Database"
    },
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        "abbreviation": "3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp]",
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        "aliases": [
            "Name: 3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp]",
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        "name": "3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp]",
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        "smiles": "*SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CCC",
        "source": "Primary Database"
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        "abbreviation": "3,5,7,9,11,13,15,17,19-Nonaoxo-eicosanoyl-[acp]",
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            "Name: 3,5,7,9,11,13,15,17,19-Nonaoxo-eicosanoyl-[acp]",
            "KEGG: C12354"
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        "smiles": "*SC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp]",
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            "Name: 3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp]",
            "KEGG: C12355"
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        "name": "3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp]",
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        "source": "Primary Database"
    },
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        "abbreviation": "3,5,7,9,11,13,15,17,19-Nonaoxo-docosanoyl-[acp]",
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        "aliases": [
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            "KEGG: C12356"
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        "id": "cpd13419",
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        "name": "3,5,7,9,11,13,15,17,19-Nonaoxo-docosanoyl-[acp]",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp]",
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        "aliases": [
            "Name: 3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp]",
            "KEGG: C12357"
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        "name": "3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp]",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp]",
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        "name": "3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp]",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,11,13,15-Heptaoxo-9-hydroxy-octadecanoyl-[acp]",
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        "aliases": [
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        "name": "3,5,7,11,13,15-Heptaoxo-9-hydroxy-octadecanoyl-[acp]",
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        "source": "Primary Database"
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        "abbreviation": "9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]",
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            "Name: 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]",
            "KEGG: C12360"
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        "abbreviation": "9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp]",
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        "name": "9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp]",
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        "source": "Primary Database"
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        "abbreviation": "9-Hydroxy-3,5,7,11,13,15,17-octaoxo-eicosanoyl-[acp]",
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        "name": "9-Hydroxy-3,5,7,11,13,15,17-octaoxo-eicosanoyl-[acp]",
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        "abbreviation": "9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-eicosanoyl-[acp]",
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        "abbreviation": "9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-henicosanoyl-[acp]",
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            "KEGG: C12364"
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        "abbreviation": "9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-docosanoyl-[acp]",
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        "abbreviation": "NAME",
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        "abbreviation": "18-Carbamoyl-3,5,7,9,11,13,15,17-octaoxo-octadecanoyl-[acp]",
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        "source": "Primary Database"
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        "abbreviation": "3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp]",
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            "Name: 3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp]",
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        "deltagerr": 10000000.0,
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        "name": "3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp]",
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        "smiles": "*SC(=O)[C@@H]([NH3+])C(O)c1ccc(O)c(CC=C(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Tyrosyl-[pcp]",
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        "aliases": [
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11NO2RS",
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        "is_cofactor": 0,
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        "name": "L-Tyrosyl-[pcp]",
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        "pka": "1:7:9.51",
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        "smiles": "*SC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
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        "abbreviation": "beta-Hydroxy-L-tyrosyl-[pcp]",
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        "aliases": [
            "Name: beta-Hydroxy-L-tyrosyl-[pcp]",
            "KEGG: C12462"
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        "deltagerr": 10000000.0,
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        "name": "beta-Hydroxy-L-tyrosyl-[pcp]",
        "notes": [
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        "pka": "1:11:9.47;1:12:13.82",
        "pkb": "1:11:-5.96;1:12:-3.37;1:13:-6.08;1:14:7.02",
        "smiles": "*SC(=O)[C@@H]([NH3+])C(O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
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        "abbreviation": "beta-Keto-L-tyrosyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Keto-L-tyrosyl-[pcp]",
            "KEGG: C12463"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8NO3RS",
        "id": "cpd13434",
        "inchikey": "",
        "is_cofactor": 0,
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        "name": "beta-Keto-L-tyrosyl-[pcp]",
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        "smiles": "*SC(=O)[C@@H](N)C(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
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        "abbreviation": "3-Methyl-beta-keto-L-tyrosyl-[pcp]",
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        "aliases": [
            "Name: 3-Methyl-beta-keto-L-tyrosyl-[pcp]",
            "KEGG: C12464"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10NO3RS",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 225.0,
        "name": "3-Methyl-beta-keto-L-tyrosyl-[pcp]",
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        ],
        "pka": "1:3:11.29;1:11:8.06",
        "pkb": "1:11:-6.92;1:12:-8.40;1:13:-6.13;1:14:5.21",
        "smiles": "*SC(=O)[C@@H](N)C(=O)c1ccc(O)c(C)c1",
        "source": "Primary Database"
    },
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        "abbreviation": "2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp]",
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        "aliases": [
            "Name: 2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp]",
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        "deltagerr": 10000000.0,
        "formula": "C10H10NO4RS",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 241.0,
        "name": "2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp]",
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        "pka": "1:3:11.77;1:11:8.20;1:17:10.04",
        "pkb": "1:11:-6.62;1:12:-8.57;1:13:-6.13;1:14:4.87;1:17:-4.90",
        "smiles": "*SC(=O)[C@@H](N)C(=O)c1ccc(O)c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-beta-keto-L-tyrosyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-beta-keto-L-tyrosyl-[pcp]",
            "KEGG: C12467"
        ],
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8NO4RS",
        "id": "cpd13437",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "2-Hydroxy-beta-keto-L-tyrosyl-[pcp]",
        "notes": [
            "GC"
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        "pka": "1:3:11.72;1:11:7.78;1:16:9.72",
        "pkb": "1:11:-6.64;1:12:-8.56;1:13:-6.13;1:14:4.86;1:16:-4.92",
        "smiles": "*SC(=O)[C@@H](N)C(=O)c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Prolyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Prolyl-[pcp]",
            "KEGG: C12470"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9NORS",
        "id": "cpd13438",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "L-Prolyl-[pcp]",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.87;1:6:7.00",
        "smiles": "*SC(=O)[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pyrroline-2-carboxyl-[pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyrroline-2-carboxyl-[pcp]",
            "KEGG: C12482"
        ],
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        "formula": "C5H6NORS",
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        "name": "2-Pyrroline-2-carboxyl-[pcp]",
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        "pkb": "1:5:2.62",
        "smiles": "*SC(=O)C1=CCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrrole-2-carboxyl-[pcp]",
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        "aliases": [
            "Name: Pyrrole-2-carboxyl-[pcp]",
            "KEGG: C12483"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4NORS",
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        "name": "Pyrrole-2-carboxyl-[pcp]",
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        "pka": "1:5:13.79",
        "pkb": "1:8:-5.94",
        "smiles": "*SC(=O)c1ccc[nH]1",
        "source": "Primary Database"
    },
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        "abbreviation": "5-Methyl-pyrrole-2-carboxyl-[pcp]",
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        "aliases": [
            "Name: 5-Methyl-pyrrole-2-carboxyl-[pcp]",
            "KEGG: C12484"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C6H6NORS",
        "id": "cpd13441",
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        "linked_compound": null,
        "mass": 141.0,
        "name": "5-Methyl-pyrrole-2-carboxyl-[pcp]",
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            "GC"
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        "pka": "1:5:14.02",
        "pkb": "1:8:-5.93",
        "smiles": "*SC(=O)c1ccc(C)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paraformaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Paraformaldehyde",
            "KEGG: C12942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2OR2",
        "id": "cpd13780",
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        "is_cofactor": 0,
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        "name": "Paraformaldehyde",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylkitasamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylkitasamycin",
            "KEGG: C13074"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H65NO16R",
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        "name": "Acetylkitasamycin",
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        "pka": "1:21:13.88;1:27:16.97",
        "pkb": "1:3:-6.83;1:6:8.01;1:8:-5.22;1:14:-4.65;1:21:-3.29;1:25:-4.22;1:29:-3.75",
        "smiles": "*O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H]([NH+](C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neomycin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fradiomycin sulfate; Neomycin sulfate"
        ],
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        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "Neomycin sulfate",
        "notes": null,
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        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Gadodiamide",
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        "aliases": [
            "Name: Gadodiamide; Gadodiamide hydrate",
            "KEGG: C13106"
        ],
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H30GdN5O9",
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        "mass": 416.0,
        "name": "Gadodiamide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lentinan",
        "abstract_compound": null,
        "aliases": [
            "Name: Lentinan",
            "KEGG: C13156"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C42H70O35R2",
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        "mass": 1136.0,
        "name": "Lentinan",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroergocristine mesylate",
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        "aliases": [
            "Name: Dihydroergocristine mesylate",
            "KEGG: C13168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H45N5O8S",
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        "is_obsolete": 0,
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        "mass": 706.0,
        "name": "Dihydroergocristine mesylate",
        "notes": [
            "GC",
            "EQ"
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        "pkb": "1:4:-7.11;1:5:-5.12;1:18:-4.07;1:24:-1.51;1:31:8.39",
        "smiles": "CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3[NH+](C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histoacryl",
        "abstract_compound": null,
        "aliases": [
            "Name: Butyl 2-cyanoacrylate polymers; Histoacryl; n-Butyl-2-cyanoacrylate",
            "KEGG: C13415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.57,
        "deltagerr": 4.98,
        "formula": "C8H11NO2",
        "id": "cpd14163",
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        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 153.0,
        "name": "Histoacryl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-7.19",
        "smiles": "C=C(C#N)C(=O)OCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zanapezil fumarate",
        "abstract_compound": null,
        "aliases": [
            "Name: Zanapezil fumarate",
            "KEGG: C13424"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Zanapezil fumarate",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Kitasamycin tartrate",
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        "aliases": [
            "Name: Kitasamycin tartrate",
            "KEGG: C13500"
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        "deltagerr": 10000000.0,
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        "name": "Kitasamycin tartrate",
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        "source": "Primary Database"
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        "abbreviation": "SQDG",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-3-(6-sulfo-alpha-D-quinovosyl)-sn-glycerol; SQDG; Sulfoquinovosyldiacylglycerol",
            "AlgaGEM: S_Sulfoquinovosyldiacylglycerol_c",
            "AraGEM: S_Sulfoquinovosyldiacylglycerol_c",
            "KEGG: C13508",
            "Maize_C4GEM: S_Sulfoquinovosyldiacylglycerol_c",
            "iRS1563: M_C13508_c"
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        "deltagerr": 10000000.0,
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        "name": "SQDG",
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        "source": "Primary Database"
    },
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        "abbreviation": "Vitrum",
        "abstract_compound": null,
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            "Name: Secretin; Vitrum",
            "KEGG: C13523"
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        "name": "Vitrum",
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        "pka": "1:24:3.15;1:69:3.75",
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    },
    {
        "abbreviation": "Colistimethate sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Colistimethate sodium; Colistin sodium methanesulfonate",
            "KEGG: C13553"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd14262",
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        "mass": 1493.0,
        "name": "Colistimethate sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:76:-3.66;1:80:-4.28;1:84:-0.67;1:92:-1.15;1:96:-1.63;2:1:3.09;3:1:3.09;4:1:3.09;5:1:3.09;6:1:3.09",
        "pkb": "1:48:6.49;1:57:7.25;1:70:4.92",
        "smiles": "*[NH2+]C(CCNCS(=O)(=O)[O-])C(=O)NC(C(=O)NC(CC[NH2+]CS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CC[NH2+]CS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)[O-])NC1=O)C(C)O.[Na+].[Na+].[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amrinone lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Amrinone lactate; Inamrinone lactate",
            "KEGG: C13594"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N3O4",
        "id": "cpd14295",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Amrinone lactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Milrinone lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Milrinone lactate",
            "KEGG: C13595"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14N3O4",
        "id": "cpd14296",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Milrinone lactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucagon hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucagon hydrochloride",
            "KEGG: C13651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14328",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glucagon hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dextran sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dextran sulfate",
            "KEGG: C13723"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14O29R2S6",
        "id": "cpd14338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 822.0,
        "name": "Dextran sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyvinyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyvinyl sulfate",
            "KEGG: C13724"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O4R2S",
        "id": "cpd14339",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Polyvinyl sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentosan sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentosan sulfate",
            "KEGG: C13726"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O10R2S2",
        "id": "cpd14340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Pentosan sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A2",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichomycin A2; Teicoplanin A2",
            "KEGG: C13781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C78H78Cl2N9O32R",
        "id": "cpd14345",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1723.0,
        "name": "Teicoplanin A2",
        "notes": [
            "GC"
        ],
        "pka": "1:24:10.15;1:62:9.09;1:67:2.95;1:70:9.53;1:78:8.69;1:87:8.19",
        "pkb": "1:62:-6.09;1:70:-5.73;1:78:-6.03;1:87:-6.33;1:92:7.23;1:95:6.56",
        "smiles": "*[NH2+][C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4[N-]C(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H]([NH3+])c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3C(C(=O)[O-])NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hachimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hachimycin; Trichomycin",
            "KEGG: C13789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H82N2O17R2",
        "id": "cpd14346",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1079.0,
        "name": "Hachimycin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:7.32;1:39:3.67;1:41:14.86;1:43:11.83;1:72:12.75;1:73:13.68",
        "pkb": "1:41:-3.04;1:43:-4.16;1:62:2.86;1:71:9.12;1:72:-3.78;1:73:-3.44",
        "smiles": "[1*]C1CC(O)CC([2*])CC(=O)CC(=O)OC(C(C)CCC(O)CC(=O)c2ccc(N)cc2)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)C1)CC(O)C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bleomycin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bleomycin sulfate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H72N16O25RS3",
        "id": "cpd14379",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1393.0,
        "name": "Bleomycin sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Ergoloid mesylates",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroergotoxine mesilate; Dihydroergotoxine mesylate; Ergoloid mesylates",
            "KEGG: C14055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H38N5O8RS",
        "id": "cpd14447",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.0,
        "name": "Ergoloid mesylates",
        "notes": [
            "GC"
        ],
        "pka": "1:5:9.71;1:6:19.80;1:15:11.13;1:35:17.06;2:3:-1.61",
        "pkb": "1:4:-7.10;1:5:-5.11;1:17:-2.53;1:20:-1.47;1:24:8.39",
        "smiles": "*[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kitasamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kitasamycin; Leucomycin",
            "KEGG: C14064"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H58NO13R2",
        "id": "cpd14448",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 701.0,
        "name": "Kitasamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.72;1:21:13.91;1:27:16.97;1:38:18.36",
        "pkb": "1:6:8.51;1:10:-3.78;1:21:-3.29;1:25:-4.23;1:29:-3.75;1:38:-1.33;1:48:-4.71",
        "smiles": "[1*]O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O[2*])[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrethrum",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrethrin; Pyrethrins; Pyrethrum",
            "KEGG: C14941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14464",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pyrethrum",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonylphenol",
            "KEGG: C14993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14465",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Nonylphenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manzeb",
        "abstract_compound": null,
        "aliases": [
            "Name: Mancozeb; Manzeb",
            "KEGG: C15225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14466",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Manzeb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maneb",
        "abstract_compound": null,
        "aliases": [
            "Name: Maneb",
            "KEGG: C15231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6MnN2R2S4",
        "id": "cpd14467",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Maneb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zineb",
        "abstract_compound": null,
        "aliases": [
            "Name: Zineb",
            "KEGG: C15232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2S4Zn",
        "id": "cpd14468",
        "inchikey": "AMHNZOICSMBGDH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Zineb",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.74;1:3:15.43;1:6:16.04;1:8:2.34;2:1:3.09",
        "pkb": "",
        "smiles": "S=C([S-])NCCNC(=S)[S-].[Zn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDMA",
        "abstract_compound": null,
        "aliases": [
            "Name: UDMA; Urethane dimethacrylate",
            "KEGG: C15448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34N2O8R2",
        "id": "cpd14469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "UDMA",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.28;1:16:14.71",
        "pkb": "1:26:-6.54;1:29:-7.14",
        "smiles": "[1*]C(C)(CNC(=O)OCCOC(=O)C(=C)C)CC([2*])(C)CCNC(=O)OCCOC(=O)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BHA",
        "abstract_compound": null,
        "aliases": [
            "Name: BHA; Butylated hydroxyanisole; Butylhydroxyanisole",
            "KEGG: C15469"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14470",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "BHA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toxaphene",
        "abstract_compound": null,
        "aliases": [
            "Name: Camphechlor; Toxaphene",
            "KEGG: C15470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14471",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Toxaphene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactonolactone",
            "KEGG: C15483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14472",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-Galactonolactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-Hydroxy-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-Hydroxy-carboxylate; (R)-2-Hydroxycarboxylic acid",
            "KEGG: C15487"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd14473",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "(2R)-Hydroxy-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.68;1:5:15.68",
        "pkb": "1:5:-3.11",
        "smiles": "*[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-S-S-R",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized thiol-containing reductant; R'-S-S-R'; R-S-S-R; Thiol-containing reductant disulfide form",
            "KEGG: C15496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R2S2",
        "id": "cpd14474",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 66.0,
        "name": "R-S-S-R",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*SS*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ROOH",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroperoxide; ROOH",
            "KEGG: C15498",
            "iRS1563: M_C15498_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO2R",
        "id": "cpd14475",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 34.0,
        "name": "ROOH",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.19",
        "pkb": "1:2:-4.94;1:3:-4.03",
        "smiles": "*OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steroid ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Steroid ester",
            "KEGG: C15506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14476",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Steroid ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steroid lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Steroid lactone",
            "KEGG: C15507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14477",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Steroid lactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkanesulfonate",
            "KEGG: C15521",
            "MetaCyc: Aliphatic-Sulfonates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2O3RS",
        "id": "cpd14478",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "Alkanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-0.96",
        "pkb": "",
        "smiles": "*CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Cytochrome c]-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Cytochrome c]-arginine",
            "KEGG: C15528"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N5O2R2",
        "id": "cpd14479",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "[Cytochrome c]-arginine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.87;1:6:13.56",
        "pkb": "1:7:-6.58;1:11:1.85;1:13:-0.91;1:16:11.40",
        "smiles": "*NC(=O)[C@H](CCCNC(N)=[NH2+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Cytochrome c]-N(omega)-methylarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Cytochrome c]-N(omega)-methylarginine",
            "KEGG: C15529"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N5O2R2",
        "id": "cpd14480",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "[Cytochrome c]-N(omega)-methylarginine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.89;1:6:13.57",
        "pkb": "1:7:-6.58;1:11:1.85;1:15:-0.41;1:16:11.48",
        "smiles": "*NC(=O)[C@H](CCCNC(=[NH2+])NC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Arylethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Arylethylamine",
            "KEGG: C15534"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H7NR",
        "id": "cpd14481",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "2-Arylethylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:9.83",
        "smiles": "*CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-2-arylethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-2-arylethylamine",
            "KEGG: C15535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8NOR",
        "id": "cpd14482",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "N-Acetyl-2-arylethylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.67",
        "pkb": "1:7:-1.53",
        "smiles": "*CCNC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)",
            "KEGG: C15540"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H20O13R",
        "id": "cpd14483",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.0,
        "name": "Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.20;1:25:6.40;1:26:8.44;1:27:7.53;1:30:14.74;1:31:13.21;1:37:3.30",
        "pkb": "1:15:-4.40;1:23:-3.95;1:25:-5.97;1:26:-5.95;1:27:-5.87;1:30:-3.68;1:31:-3.65",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NDP-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: NDP-D-glucose; NDP-alpha-D-glucose; NDP-glucose",
            "KEGG: C15541",
            "iRS1597: C15541_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H19O15P2R",
        "id": "cpd14484",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "NDP-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.74;1:9:14.05;1:13:3.18;1:17:1.73;1:24:12.11;1:27:14.57;1:28:13.29;1:29:15.09",
        "pkb": "1:7:-3.65;1:9:-3.63;1:24:-3.96;1:27:-3.68;1:28:-3.65;1:29:-2.98",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(alpha-D-Mannosyl)-beta-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(alpha-D-Mannosyl)-beta-D-mannosyl-R",
            "KEGG: C15543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O11R",
        "id": "cpd14485",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "6-(alpha-D-Mannosyl)-beta-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.99;1:9:14.73;1:10:11.93;1:13:12.45;1:20:13.48;1:22:14.28;1:23:15.21",
        "pkb": "1:7:-3.65;1:9:-3.68;1:10:-3.92;1:11:-4.35;1:13:-3.95;1:20:-3.65;1:22:-3.68;1:23:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R",
            "KEGG: C15544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd14486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.61;1:10:12.32;1:12:13.72;1:16:11.64;1:18:14.20;1:22:12.97;1:26:15.09",
        "pkb": "1:7:-2.98;1:10:-3.92;1:12:-3.68;1:18:-3.52;1:22:-3.63;1:24:-1.57;1:26:-2.98",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavonol 3-O-D-glycoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-D-glycoside; Flavonol 3-O-beta-D-glycoside",
            "KEGG: C15555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -186.34,
        "deltagerr": 3.01,
        "formula": "C21H20O8",
        "id": "cpd14487",
        "inchikey": "XUDNWQSXPROHLK-XMHOSAIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Flavonol 3-O-D-glycoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.20;1:9:15.03;1:10:13.20;1:11:14.42",
        "pkb": "1:1:-4.30;1:7:-3.95;1:9:-2.98;1:10:-3.65;1:11:-3.68;1:12:-5.14;1:22:-6.71;1:29:-9.74",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dermatan 6'-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dermatan 6'-sulfate; dermatan-6'-sulfate",
            "ChlamyCyc: CPD-7279-A",
            "KEGG: C15558"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19NO14R2S",
        "id": "cpd14488",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Dermatan 6'-sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-Haloacid",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Haloacid",
            "KEGG: C15564"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HO2R2",
        "id": "cpd14489",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "(R)-2-Haloacid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:5.56",
        "pkb": "",
        "smiles": "C(=O)(C(*)*)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan; beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan",
            "ChlamyCyc: CPD-8599",
            "KEGG: C15573"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H21NO12R",
        "id": "cpd14490",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.81;1:7:13.04;1:8:3.27;1:11:14.41;1:12:12.30;1:16:11.62;1:20:13.57;1:27:14.99",
        "pkb": "1:7:-3.73;1:11:-3.69;1:12:-3.95;1:20:-3.52;1:27:-2.98",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N- acetyl-alpha-D-glucosaminylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N- acetyl-alpha-D-glucosaminylproteoglycan; N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan; N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan",
            "ChlamyCyc: CPD-8600",
            "KEGG: C15574"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34N2O17R",
        "id": "cpd14491",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.0,
        "name": "N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N- acetyl-alpha-D-glucosaminylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.85;1:7:3.34;1:10:14.07;1:11:12.44;1:15:11.46;1:19:13.46;1:31:11.98;1:37:12.99",
        "pkb": "1:10:-3.69;1:11:-3.95;1:19:-3.52;1:37:-3.63",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan",
            "KEGG: C15575"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H21NO12R",
        "id": "cpd14492",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.86;1:7:2.95;1:11:13.78;1:12:12.32;1:16:11.60;1:19:14.33;1:22:12.98;1:26:14.92",
        "pkb": "1:11:-3.69;1:12:-3.92;1:19:-3.52;1:22:-3.63;1:26:-2.98",
        "smiles": "*O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)- beta-D-glucuronosylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)- beta-D-glucuronosylproteoglycan; beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan",
            "KEGG: C15576"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28NO18R",
        "id": "cpd14493",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)- beta-D-glucuronosylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.81;1:7:2.75;1:12:12.66;1:16:11.56;1:28:19.21;1:34:13.38;1:35:3.43;1:39:12.18",
        "pkb": "1:12:-3.92;1:34:-3.73;1:39:-3.95",
        "smiles": "*O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D- glucuronosylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D- glucuronosylproteoglycan; N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D-glucuronosylproteoglycan",
            "KEGG: C15577"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H21NO12R",
        "id": "cpd14494",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D- glucuronosylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.86;1:7:2.95;1:11:13.78;1:12:12.32;1:17:11.60;1:20:14.33;1:23:12.98;1:27:14.92",
        "pkb": "1:11:-3.69;1:12:-3.92;1:20:-3.52;1:23:-3.63;1:27:-2.98",
        "smiles": "*O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-glucuronosylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-glucuronosylproteoglycan; beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-glucuronosylproteoglycan",
            "KEGG: C15578"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28NO18R",
        "id": "cpd14495",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-glucuronosylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.21;1:7:13.38;1:8:3.33;1:12:12.18;1:13:19.81;1:19:2.69;1:24:12.66;1:29:11.56",
        "pkb": "1:7:-3.73;1:12:-3.95;1:24:-3.92",
        "smiles": "*O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myo-Inositol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: myo-Inositol phosphate",
            "KEGG: C15585",
            "iRS1563: M_C15585_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14496",
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        "is_core": 1,
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        "mass": 0.0,
        "name": "myo-Inositol phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Acylglycerol",
            "KEGG: C15590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14497",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Acylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyranose",
            "KEGG: C15592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14498",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pyranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydropyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydropyranose",
            "KEGG: C15593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14499",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Dehydropyranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyranoside",
            "KEGG: C15594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14500",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pyranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydropyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydropyranoside",
            "KEGG: C15595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14501",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Dehydropyranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-Alkanal",
        "abstract_compound": null,
        "aliases": [
            "Name: n-Alkanal",
            "KEGG: C15596",
            "iRS1563: M_C15596_c",
            "iRS1597: C15596_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14502",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "n-Alkanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alk-2-enal",
        "abstract_compound": null,
        "aliases": [
            "Name: Alk-2-enal",
            "KEGG: C15597",
            "iRS1563: M_C15597_c",
            "iRS1597: C15597_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14503",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Alk-2-enal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(1-Alkenyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1-Alkenyl)-sn-glycerol",
            "KEGG: C15645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O3R",
        "id": "cpd14504",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "1-(1-Alkenyl)-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.56;1:8:13.63",
        "pkb": "1:3:-4.70;1:7:-2.97;1:8:-3.38",
        "smiles": "*/C=C\\OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(1-Alkenyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1-Alkenyl)-sn-glycero-3-phosphate",
            "KEGG: C15646",
            "iRS1563: M_C15646_c",
            "iRS1597: C15646_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR",
        "id": "cpd14505",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "1-(1-Alkenyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.51;1:4:6.53;1:11:13.68",
        "pkb": "1:9:-4.70;1:11:-3.40",
        "smiles": "*/C=C\\OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphate",
            "AlgaGEM: S_2_45_Acyl_45_1_45__40_1_45_alkenyl_41__45_sn_45_glycero_45_3_45_phosphate_c",
            "AraGEM: S_2_45_Acyl_45_1_45__40_1_45_alkenyl_41__45_sn_45_glycero_45_3_45_phosphate_c",
            "KEGG: C15647",
            "Maize_C4GEM: S_2_45_Acyl_45_1_45__40_1_45_alkenyl_41__45_sn_45_glycero_45_3_45_phosphate_c",
            "TS_Athaliana: met357_c; met357_p; met357_v"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O7PR2",
        "id": "cpd14506",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.32;1:13:6.35",
        "pkb": "1:6:-4.60;1:10:-5.38",
        "smiles": "*/C=C\\OCC(COP(=O)([O-])[O-])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide-L-methionine (R)-S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide-L-methionine (R)-S-oxide",
            "KEGG: C15653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N2O3R2S",
        "id": "cpd14507",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Peptide-L-methionine (R)-S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.77;1:5:13.46",
        "pkb": "1:6:-6.87;1:11:1.85;1:13:-8.13",
        "smiles": "*NC(=O)[C@H](CC[S@@](C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)- beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D- xylosylproteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)- beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D- xylosylproteoglycan; alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosylproteoglycan; alpha-N-acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosylproteoglycan",
            "BrachyCyc: CPD-8603",
            "ChlamyCyc: CPD-8603",
            "KEGG: C15656",
            "RiceCyc: CPD-8603",
            "SorghumCyc: CPD-8603"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H54N3O28R2",
        "id": "cpd14508",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 966.0,
        "name": "alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)- beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D- xylosylproteoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.02;1:41:12.31;1:42:11.59;1:45:19.53;1:50:3.28;1:54:12.62;1:63:12.00",
        "pkb": "1:6:-3.95;1:19:1.86;1:41:-3.95;1:42:-3.95;1:54:-3.95",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teicoplanin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: Teichomycin A3; Teicoplanin A3",
            "KEGG: C15669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H57Cl2N8O23R",
        "id": "cpd14509",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1400.0,
        "name": "Teicoplanin A3",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.28;1:57:9.17;1:62:2.78;1:65:9.68;1:72:8.74;1:81:8.25;1:100:7.53",
        "pkb": "1:57:-6.08;1:65:-5.72;1:72:-6.03;1:81:-6.33;1:86:6.93;1:100:-6.69",
        "smiles": "[3*]Oc1cc(O)cc2c1-c1cc(ccc1O)[C@H]1NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](NC1=O)C(=O)NC2C(=O)[O-])NC(=O)[C@H]([NH3+])c1ccc(O)c(c1)Oc1cc(O)cc4c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bleomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bleomycin",
            "KEGG: C15773; G09442"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H72N16O21RS2",
        "id": "cpd14510",
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        "linked_compound": null,
        "mass": 1296.0,
        "name": "Bleomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.46;1:18:11.41;1:62:12.99;1:73:12.13;1:77:12.57",
        "pkb": "1:31:3.66;1:35:7.65;1:62:-3.69;1:73:-3.96;1:75:5.88",
        "smiles": "*C(=O)c1csc(-c2csc(CCNC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c3nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)nc(N)c3C)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c3c[nH]cn3)[C@@H](C)O)n2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bleomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Bleomycin A",
            "KEGG: C15774"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H79N17O21RS2",
        "id": "cpd14511",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1353.0,
        "name": "Bleomycin A",
        "notes": [
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        "pka": "1:9:13.46;1:18:11.39;1:62:12.99;1:73:12.12;1:77:12.57",
        "pkb": "1:31:3.66;1:35:7.65;1:62:-3.69;1:73:-3.96;1:75:5.88",
        "smiles": "*CCCNC(=O)c1csc(-c2csc(CCNC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c3nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)nc(N)c3C)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c3c[nH]cn3)[C@@H](C)O)n2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bleomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Bleomycin B",
            "KEGG: C15775"
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        "charge": 1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H73N17O21RS2",
        "id": "cpd14512",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1311.0,
        "name": "Bleomycin B",
        "notes": [
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        "pka": "1:18:11.38;1:62:13.30;1:73:12.05;1:77:12.83;1:85:12.46",
        "pkb": "1:31:5.88;1:35:7.65;1:62:-3.69;1:73:-3.96;1:75:3.66",
        "smiles": "*NC(=O)c1csc(-c2csc(CCNC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c3nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)nc(N)c3C)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c3c[nH]cn3)[C@@H](C)O)n2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-Methylfecosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-Methylfecosterol; 4alpha-methyl-5alpha-ergosta-8,14,24(28)-dien-3beta-ol; 4alpha-methyl-5alpha-ergosta-8,24-dien-3beta-ol; 4alpha-methylfecosterol",
            "AraCyc: CPD-4081",
            "BiGG: mfecostrl",
            "BrachyCyc: CPD-4081",
            "KEGG: C15776",
            "MetaCyc: CPD-4081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.35,
        "deltagerr": 6.89,
        "formula": "C29H48O",
        "id": "cpd14513",
        "inchikey": "QLDNWJOJCDIMKK-XLFBYWHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "4alpha-Methylfecosterol",
        "notes": [
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            "EQ"
        ],
        "pka": "1:24:18.96",
        "pkb": "1:24:-1.07",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epist",
        "abstract_compound": null,
        "aliases": [
            "Name: Episterol; episterol",
            "AraCyc: EPISTEROL",
            "BiGG: epist",
            "BrachyCyc: EPISTEROL",
            "KEGG: C15777",
            "MetaCyc: EPISTEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.52,
        "deltagerr": 6.92,
        "formula": "C28H46O",
        "id": "cpd14514",
        "inchikey": "BTCAEOLDEYPGGE-LPWCLQGBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Episterol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:18.36",
        "pkb": "1:24:-1.33",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ergtrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7,24(28)-Ergostatrienol; 5,7,24(28)-ergostatrienol; ergosta-5,7,24(28)-trienol",
            "BiGG: ergtrol",
            "BrachyCyc: 572428-ERGOSTATRIENOL",
            "ChlamyCyc: 572428-ERGOSTATRIENOL",
            "KEGG: C15778",
            "MetaCyc: 572428-ERGOSTATRIENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.08,
        "deltagerr": 6.83,
        "formula": "C28H44O",
        "id": "cpd14515",
        "inchikey": "ZEPNVCGPJXYABB-LSYBVYQNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "5,7,24(28)-Ergostatrienol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:18.27",
        "pkb": "1:24:-1.37",
        "smiles": "C=C(CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Dehydroepisterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Dehydroepisterol; 5-dehydro episterol; ergosta-5,7,24(28)-trien-3beta-ol",
            "AraCyc: CPD-700",
            "BiGG: ergtrol",
            "BrachyCyc: CPD-700",
            "KEGG: C15780",
            "MetaCyc: CPD-700"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.08,
        "deltagerr": 6.83,
        "formula": "C28H44O",
        "id": "cpd14516",
        "inchikey": "ZEPNVCGPJXYABB-LOIOQLKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "5-Dehydroepisterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.27",
        "pkb": "1:24:-1.37",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-Methylenecholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-Methylenecholesterol; 24-methylenecholesterol",
            "AraCyc: CPD-706",
            "BrachyCyc: CPD-706",
            "ChlamyCyc: CPD-706",
            "KEGG: C15781",
            "MetaCyc: CPD-706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.52,
        "deltagerr": 6.92,
        "formula": "C28H46O",
        "id": "cpd14517",
        "inchikey": "INDVLXYUCBVVKW-PXBBAZSNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "24-Methylenecholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.20",
        "pkb": "1:24:-1.40",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta7-Avenasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Dehydroavenasterol; delta7-Avenasterol",
            "AlgaGEM: S_delta7_45_Avenasterol_c",
            "AraGEM: S_delta7_45_Avenasterol_c",
            "KEGG: C15782",
            "iRS1563: M_C15782_c",
            "iRS1597: C15782_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.8,
        "deltagerr": 6.92,
        "formula": "C29H48O",
        "id": "cpd14518",
        "inchikey": "MCWVPSBQQXUCTB-OQTIOYDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "delta7-Avenasterol",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.36",
        "pkb": "1:27:-1.33",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Dehydroavenasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Dehydroavenasterol; 5-dehydroavenasterol",
            "AraCyc: CPD-4126",
            "BrachyCyc: CPD-4126",
            "ChlamyCyc: CPD-4126",
            "KEGG: C15783",
            "MetaCyc: CPD-4126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.36,
        "deltagerr": 6.84,
        "formula": "C29H46O",
        "id": "cpd14519",
        "inchikey": "XPRWWANUPMYKMF-HVEGQNEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "5-Dehydroavenasterol",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.27",
        "pkb": "1:27:-1.37",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Campest-4-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24-methyl-cholest-4-en-3beta-ol; (24R)-Ergost-4-en-3beta-ol; Campest-4-en-3beta-ol; campest-4-en-3beta-ol; methylcholestenol",
            "AraCyc: CPD-708",
            "BrachyCyc: CPD-708",
            "CornCyc: CPD-708",
            "KEGG: C15784",
            "MetaCyc: CPD-708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.38,
        "deltagerr": 6.92,
        "formula": "C28H48O",
        "id": "cpd14520",
        "inchikey": "CPQUIAPJXYFMHN-PODYLUTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Campest-4-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:17.50",
        "pkb": "1:24:-1.70",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Campest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24-methyl-cholest-4-en-3-one; (24R)-Ergost-4-en-3-one; 3-dehydro-delta4-5-campesterol; Campest-4-en-3-one; campest-4-en-3-one; methylcholestenone",
            "AraCyc: CPD-698",
            "BrachyCyc: CPD-698",
            "ChlamyCyc: CPD-698",
            "KEGG: C15785",
            "MetaCyc: CPD-698"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.39,
        "deltagerr": 6.92,
        "formula": "C28H46O",
        "id": "cpd14521",
        "inchikey": "QQIOPZFVTIHASB-IMUDCKKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Campest-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52",
        "pkb": "1:28:-4.82",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Campestan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24-methyl-5alpha-cholestan-3-one; (24R)-5alpha-Ergostan-3-one; (5alpha)-campestan-3-one; 3-dehydro-campestanol; 5alpha-Campestan-3-one; methylcholestanone",
            "AraCyc: CPD-709",
            "BrachyCyc: CPD-709",
            "ChlamyCyc: CPD-709",
            "KEGG: C15786",
            "MetaCyc: CPD-709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.56,
        "deltagerr": 7.22,
        "formula": "C28H48O",
        "id": "cpd14522",
        "inchikey": "DDJMOMHMVFXEQF-JBQSTXLYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "5alpha-Campestan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:28:-7.35",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Campestanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-5alpha-Ergostan-3beta-ol; 5alpha-Campestanol; 5alpha-campestanol; Campestanol; campestanol",
            "AraCyc: CPD-710",
            "BrachyCyc: CPD-710",
            "CornCyc: CPD-710",
            "KEGG: C15787",
            "MetaCyc: CPD-710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.0,
        "deltagerr": 7.23,
        "formula": "C28H50O",
        "id": "cpd14523",
        "inchikey": "ARYTXMNEANMLMU-ATEDBJNTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Campestanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.30",
        "pkb": "1:28:-1.36",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Hydroxycampestanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (6alpha)-hydroxycampestanol; 6alpha-Hydroxycampestanol; hydroxycampestanol",
            "AraCyc: CPD-711",
            "BrachyCyc: CPD-711",
            "CornCyc: CPD-711",
            "KEGG: C15788",
            "MetaCyc: CPD-711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.84,
        "deltagerr": 7.18,
        "formula": "C28H50O2",
        "id": "cpd14524",
        "inchikey": "XOCKKQKIUYNBRG-XYCVKZCMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "6alpha-Hydroxycampestanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:15.42;1:29:14.75",
        "pkb": "1:28:-2.69;1:29:-2.83",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Oxocampestanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Oxocampestanol; 6-oxocampestanol; oxocampestanol",
            "AraCyc: CPD-713",
            "BrachyCyc: CPD-713",
            "CornCyc: CPD-713",
            "KEGG: C15789",
            "MetaCyc: CPD-713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.28,
        "deltagerr": 7.16,
        "formula": "C28H48O2",
        "id": "cpd14525",
        "inchikey": "NBJZGNFIZZWBOJ-JSHJXQBASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "6-Oxocampestanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:15.23",
        "pkb": "1:28:-2.70;1:29:-7.43",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cathasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cathasterone; cathasterone",
            "AraCyc: CPD-714",
            "BrachyCyc: CPD-714",
            "CornCyc: CPD-714",
            "KEGG: C15790",
            "MetaCyc: CPD-714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.32,
        "deltagerr": 7.18,
        "formula": "C28H48O3",
        "id": "cpd14526",
        "inchikey": "JSVPGVHCEQDJCZ-VGEHDTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Cathasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:15.23;1:30:19.84",
        "pkb": "1:28:-2.70;1:29:-7.43;1:30:-0.68",
        "smiles": "CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Teasterone; teasterone",
            "AraCyc: CPD-716",
            "BrachyCyc: CPD-716",
            "CornCyc: CPD-716",
            "KEGG: C15791",
            "MetaCyc: CPD-716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.36,
        "deltagerr": 7.19,
        "formula": "C28H48O4",
        "id": "cpd14527",
        "inchikey": "SBSXXCCMIWEPEE-GZKYLSGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Teasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:15.47;1:30:13.64;1:31:14.86",
        "pkb": "1:28:-2.70;1:29:-7.43;1:30:-3.26;1:31:-3.25",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydroteasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydroteasterone; 3-dehydroteasterone; dehydroteasterone",
            "AraCyc: CPD-718",
            "BrachyCyc: CPD-718",
            "CornCyc: CPD-718",
            "KEGG: C15792",
            "MetaCyc: CPD-718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.8,
        "deltagerr": 7.2,
        "formula": "C28H46O4",
        "id": "cpd14528",
        "inchikey": "SVBMASFUJDIDJC-XFJIFGBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "3-Dehydroteasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.50;1:29:13.66;1:30:15.08",
        "pkb": "1:28:-7.74;1:29:-3.26;1:30:-3.25;1:31:-7.10",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Typhasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Typhasterol; typhasterol",
            "AraCyc: CPD-719",
            "BrachyCyc: CPD-719",
            "CornCyc: CPD-719",
            "KEGG: C15793",
            "MetaCyc: CPD-719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.36,
        "deltagerr": 7.19,
        "formula": "C28H48O4",
        "id": "cpd14529",
        "inchikey": "SBSXXCCMIWEPEE-SELDZKRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Typhasterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:13.64;1:30:14.86;1:31:15.47",
        "pkb": "1:28:-7.43;1:29:-3.26;1:30:-3.25;1:31:-2.70",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Castasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: Castasterone; castasterone",
            "AraCyc: CPD-634",
            "BrachyCyc: CPD-634",
            "CornCyc: CPD-634",
            "KEGG: C15794",
            "MetaCyc: CPD-634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.2,
        "deltagerr": 7.16,
        "formula": "C28H48O5",
        "id": "cpd14530",
        "inchikey": "VYUIKSFYFRVQLF-YLNAYWRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Castasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.05;1:30:13.45;1:31:14.92;1:32:15.52",
        "pkb": "1:28:-7.43;1:29:-3.26;1:30:-3.25;1:31:-3.16;1:32:-3.15",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22alpha-Hydroxy-campesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22S)-22-Hydroxy-campesterol; (22S)-22-hydroxy-campesterol; (22alpha)-hydroxy-campesterol; 22alpha-Hydroxy-campesterol",
            "AraCyc: CPD-3943",
            "BrachyCyc: CPD-3943",
            "CornCyc: CPD-3943",
            "KEGG: C15795",
            "MetaCyc: CPD-3943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.66,
        "deltagerr": 6.93,
        "formula": "C28H48O2",
        "id": "cpd14531",
        "inchikey": "LSZJAIFORSLKOY-PACUACIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "22alpha-Hydroxy-campesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:19.84;1:29:18.20",
        "pkb": "1:28:-0.61;1:29:-1.47",
        "smiles": "CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22alpha-Hydroxy-campest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (22S)-22-hydroxy-campest-4-en-3-one; (22S,24R)-22-Hydroxy-ergost-4 en-3-one; (22S,24R)-22-hydroxy-ergost-4-en-3-one; (22alpha)-hydroxy-campest-4-en-3-one; 22alpha-Hydroxy-campest-4-en-3-one",
            "AraCyc: CPD-3945",
            "BrachyCyc: CPD-3945",
            "ChlamyCyc: CPD-3945",
            "KEGG: C15796",
            "MetaCyc: CPD-3945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.65,
        "deltagerr": 6.93,
        "formula": "C28H46O2",
        "id": "cpd14532",
        "inchikey": "FMFAICDKESPFNH-NQMBQAPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "22alpha-Hydroxy-campest-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.52;1:28:19.84",
        "pkb": "1:28:-0.68;1:29:-4.82",
        "smiles": "CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22alpha-Hydroxy-5alpha-campestan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (22S)-22-hydroxy-5alpha-campestan-3-one; (22S,24R)-22-Hydroxy-5alpha-ergostan-3-one; (22S,24R)-22-hydroxy-5alpha-ergostan-3-one; (22alpha)-hydroxy-5alpha-campestan-3-one; 22alpha-Hydroxy-5alpha-campestan-3-one",
            "AraCyc: CPD-3946",
            "BrachyCyc: CPD-3946",
            "ChlamyCyc: CPD-3946",
            "KEGG: C15797",
            "MetaCyc: CPD-3946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.48,
        "deltagerr": 7.23,
        "formula": "C28H48O2",
        "id": "cpd14533",
        "inchikey": "XGIZPVUTLMXXTK-VNSZYHACSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "22alpha-Hydroxy-5alpha-campestan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:19.84",
        "pkb": "1:28:-0.68;1:29:-7.35",
        "smiles": "CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Deoxocathasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxocathasterone; 6-deoxocathasterone; deoxocathasterone",
            "AraCyc: CPD-712",
            "BrachyCyc: CPD-712",
            "CornCyc: CPD-712",
            "KEGG: C15798",
            "MetaCyc: CPD-712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.04,
        "deltagerr": 7.24,
        "formula": "C28H50O2",
        "id": "cpd14534",
        "inchikey": "ZHZKWZJLUNXOSN-YUZBOUAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "6-Deoxocathasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:19.84;1:29:18.30",
        "pkb": "1:28:-0.60;1:29:-1.44",
        "smiles": "CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Deoxoteasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxoteasterone; 6-deoxoteasterone; deoxoteasterone",
            "AraCyc: CPD-715",
            "BrachyCyc: CPD-715",
            "CornCyc: CPD-715",
            "KEGG: C15799",
            "MetaCyc: CPD-715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.08,
        "deltagerr": 7.26,
        "formula": "C28H50O3",
        "id": "cpd14535",
        "inchikey": "WPHVOXMMNSLJSF-GUOPQYDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "6-Deoxoteasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.66;1:29:18.30;1:30:15.08",
        "pkb": "1:28:-3.26;1:29:-1.36;1:30:-3.25",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydro-6-deoxoteasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydro-6-deoxoteasterone; 3-dehydro-6-deoxoteasterone; dehydro-deoxoteasterone",
            "AraCyc: CPD-717",
            "BrachyCyc: CPD-717",
            "CornCyc: CPD-717",
            "KEGG: C15800",
            "MetaCyc: CPD-717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.52,
        "deltagerr": 7.25,
        "formula": "C28H48O3",
        "id": "cpd14536",
        "inchikey": "URNVSZVQLKHKDE-WAFXAADMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "3-Dehydro-6-deoxoteasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.66;1:29:15.08",
        "pkb": "1:28:-3.26;1:29:-3.25;1:30:-7.35",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Deoxotyphasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxotyphasterol; 6-deoxotyphasterol; deoxotyphasterol",
            "AraCyc: CPD-720",
            "BrachyCyc: CPD-720",
            "CornCyc: CPD-720",
            "KEGG: C15801",
            "MetaCyc: CPD-720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.08,
        "deltagerr": 7.26,
        "formula": "C28H50O3",
        "id": "cpd14537",
        "inchikey": "WPHVOXMMNSLJSF-DAWJDVIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "6-Deoxotyphasterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.66;1:29:15.08;1:30:18.30",
        "pkb": "1:28:-3.26;1:29:-3.25;1:30:-1.36",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Deoxocastasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxocastasterone; 6-deoxocastasterone; deoxocastasterone",
            "AraCyc: CPD-723",
            "BrachyCyc: CPD-723",
            "CornCyc: CPD-723",
            "KEGG: C15802",
            "MetaCyc: CPD-723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.92,
        "deltagerr": 7.21,
        "formula": "C28H50O4",
        "id": "cpd14538",
        "inchikey": "VXBLCLVRWCLEOX-BFYSZXNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "6-Deoxocastasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.46;1:29:14.06;1:30:15.53;1:31:14.92",
        "pkb": "1:28:-3.26;1:29:-3.25;1:30:-3.15;1:31:-3.15",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6alpha-Hydroxy-castasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6alpha-Hydroxy-castasterone; 6alpha-hydroxy-6-deoxocastasterone; 6alpha-hydroxy-castasterone; hydroxydeoxocastasterone",
            "AraCyc: CPD-724",
            "BrachyCyc: CPD-724",
            "CornCyc: CPD-724",
            "KEGG: C15803",
            "MetaCyc: CPD-724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.76,
        "deltagerr": 7.18,
        "formula": "C28H50O5",
        "id": "cpd14539",
        "inchikey": "CVXIEYXJQSRIAC-KLUYZAHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "6alpha-Hydroxy-castasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.44;1:29:14.01;1:30:15.13;1:31:14.68;1:32:15.62",
        "pkb": "1:28:-3.26;1:29:-3.25;1:30:-3.15;1:31:-3.15;1:32:-2.83",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroxyphenyl lignin",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Hydroxyphenyl lignin",
            "KEGG: C15804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14540",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "p-Hydroxyphenyl lignin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guaiacyl lignin",
        "abstract_compound": null,
        "aliases": [
            "Name: Guaiacyl lignin",
            "KEGG: C15805"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14541",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Guaiacyl lignin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Syringyl lignin",
        "abstract_compound": null,
        "aliases": [
            "Name: Syringyl lignin",
            "KEGG: C15806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14542",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Syringyl lignin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-guaiacyl lignin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-guaiacyl lignin",
            "AraGEM: S_5_45_Hydroxy_45_guaiacyl_32_lignin_c",
            "KEGG: C15807",
            "iRS1597: C15807_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14543",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "5-Hydroxy-guaiacyl lignin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-Methylzymosterol-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol; 4alpha-Methylzymosterol-4-carboxylate; 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol; 4beta-methyl-4alpha-carboxy-cholesta-8,24-dien-3beta-ol; 4beta-methylzymosterol-4alpha-carboxylate",
            "AraCyc: CPD-4577",
            "BiGG: 4mzym_int1",
            "BrachyCyc: CPD-4577",
            "KEGG: C15808",
            "MetaCyc: CPD-4577"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -36.57,
        "deltagerr": 6.88,
        "formula": "C29H45O3",
        "id": "cpd14544",
        "inchikey": "MYWAIWDQTCHPTH-LJAIZBFVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "4alpha-Methylzymosterol-4-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.72;1:31:4.59",
        "pkb": "1:23:-3.04",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iminoglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Iminoacetate; 2-iminoacetate; Iminoacetic acid; Iminoglycine; dehydroglycine; iminoacetate; iminoacetic acid",
            "BiGG: dhgly",
            "EcoCyc: CPD-12279",
            "KEGG: C15809",
            "MetaCyc: CPD-12279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.92,
        "deltagerr": 1.48,
        "formula": "C2H3NO2",
        "id": "cpd14545",
        "inchikey": "TVMUHOAONWHJBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "Iminoglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:3.93",
        "pkb": "1:5:3.27",
        "smiles": "[NH2+]=CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15810",
        "abstract_compound": null,
        "aliases": [
            "Name: C15810; Thiamine biosynthesis intermediate 1",
            "KEGG: C15810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14546",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C15810",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15811",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiamine biosynthesis intermediate 2; [Enzyme]-cysteine",
            "KEGG: C15811",
            "iRS1563: M_C15811_c",
            "iRS1597: C15811_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O2R2S",
        "id": "cpd14547",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C15811",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.28;1:5:14.00;1:8:9.96",
        "pkb": "1:6:-7.60;1:10:1.93",
        "smiles": "*NC(=O)[C@H](CS)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15812",
        "abstract_compound": null,
        "aliases": [
            "Name: DsrE-Persulfides; ENZYME-S-SULFANYLCYSTEINE; L-Cysteine-Desulfurase-persulfide; MOCS3-S-sulfanylcysteine; RhD-Persulfides; SoxY-S-Thiocysteine; TUM1-S-sulfanylcysteine; Thiamine biosynthesis intermediate 3; TtuD-S-sulfanyl-L-cysteine; TusA-Persulfides; TusD-Persulfides; [Enzyme]-S-sulfanylcysteine",
            "BrachyCyc: ENZYME-S-SULFANYLCYSTEINE",
            "ChlamyCyc: ENZYME-S-SULFANYLCYSTEINE",
            "KEGG: C15812",
            "MaizeCyc: ENZYME-S-SULFANYLCYSTEINE",
            "MetaCyc: DsrE-Persulfides; ENZYME-S-SULFANYLCYSTEINE; L-Cysteine-Desulfurase-persulfide; MOCS3-S-sulfanylcysteine; RhD-Persulfides; SoxY-S-Thiocysteine; Sulfurylated-ThiI; TUM1-S-sulfanylcysteine; TtuD-S-sulfanyl-L-cysteine; TusA-Persulfides; TusD-Persulfides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O2R2S2",
        "id": "cpd14548",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C15812",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15813",
        "abstract_compound": null,
        "aliases": [
            "Name: C15813; Thiamine biosynthesis intermediate 4",
            "KEGG: C15813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14549",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C15813",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15814",
        "abstract_compound": null,
        "aliases": [
            "Name: C15814; Thiamine biosynthesis intermediate 5",
            "KEGG: C15814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14550",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C15814",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15815",
        "abstract_compound": null,
        "aliases": [
            "Name: C15815; Thiamine biosynthesis intermediate 6",
            "KEGG: C15815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14551",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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            "CornCyc: CPD-7496",
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    {
        "abbreviation": "1'-Hydroxy-gamma-carotene glucoside",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerebellin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cerebellin",
            "KEGG: C15863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14594",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cerebellin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-Hydroxy-gamma-carotene glucoside ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-Hydroxy-gamma-carotene glucoside ester",
            "KEGG: C15864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H67O7R",
        "id": "cpd14595",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "1'-Hydroxy-gamma-carotene glucoside ester",
        "notes": [
            "GC"
        ],
        "pka": "1:49:13.21;1:50:14.74;1:51:12.21",
        "pkb": "1:31:-4.06;1:43:-4.81;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:55:-5.44",
        "smiles": "*C(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NMB",
        "abstract_compound": null,
        "aliases": [
            "Name: NMB; Neuromedin B",
            "KEGG: C15865"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14596",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "NMB",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuromedin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Gastrin-releasing peptide-10; Neuromedin C",
            "KEGG: C15866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14597",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neuromedin C",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dehydrolycopene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dehydrolycopene; 3,4-Didehydrolycopene; 3,4-dehydrolycopene; 3,4-didehydrolycopene; all-trans-3,4-Didehydrolycopene; all-trans-3,4-didehydrolycopene",
            "AraCyc: CPD-12932",
            "CornCyc: CPD-12932",
            "KEGG: C15867",
            "MaizeCyc: CPD-12932",
            "MetaCyc: CPD-12932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 839.61,
        "deltagerr": 5.65,
        "formula": "C40H54",
        "id": "cpd14598",
        "inchikey": "OCMSUPSDVXKDFY-FQMRBFJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "3,4-Dehydrolycopene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuromedin N",
        "abstract_compound": null,
        "aliases": [
            "Name: Neuromedin N",
            "KEGG: C15868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14599",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neuromedin N",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NMU",
        "abstract_compound": null,
        "aliases": [
            "Name: NMU; Neuromedin U",
            "KEGG: C15869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "NMU",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodopin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydro-1-hydroxy-psi,psi-carotene; 1,2-dihydro-psi,psi-caroten-1-ol; 1-Hydroxy-1,2-dihydrolycopene; 1-Hydroxylycopene; 1-hydroxy-1,2-dihydrolycopene; 1-hydroxylycopene; Rhodopin; rhodopin",
            "AraCyc: CPD-11447",
            "CornCyc: CPD-11447",
            "KEGG: C15870; C19795",
            "MetaCyc: CPD-11447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 802.68,
        "deltagerr": 5.13,
        "formula": "C40H58O",
        "id": "cpd14601",
        "inchikey": "CNYVJTJLUKKCGM-RGGGOQHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.0,
        "name": "Rhodopin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:18.61",
        "pkb": "1:33:-1.22",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocistatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nocistatin",
            "KEGG: C15871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Nocistatin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kinetensin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kinetensin",
            "KEGG: C15872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14603",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Kinetensin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kassinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kassinin",
            "KEGG: C15873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14604",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Kassinin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dehydrorhodopin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-3,4-didehydro-1,2-dihydrolycopene; 1-hydroxy-3,4-didehydrolycopene; 3,4-Dehydrorhodopin; 3,4-Didehydrorhodopin; 3,4-dehydrorhodopin; 3,4-didehydrorhodopin",
            "KEGG: C15874",
            "MetaCyc: CPD-12611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 801.69,
        "deltagerr": 5.32,
        "formula": "C40H56O",
        "id": "cpd14605",
        "inchikey": "YNXUITAACINYQG-VWQKURAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "3,4-Dehydrorhodopin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:18.57",
        "pkb": "1:33:-1.24",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kemptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Kemptide",
            "KEGG: C15875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14606",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Kemptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Katacalcin",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcitonin carboxyl-terminal flanking peptide; Katacalcin; Pdn-21",
            "KEGG: C15876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14607",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Katacalcin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhydrorhodovibrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methoxy-3,4-didehydrolycopene; Anhydrorhodovibrin; anhydrorhodovibrin",
            "KEGG: C15877",
            "MetaCyc: CPD-12612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 835.43,
        "deltagerr": 5.51,
        "formula": "C41H58O",
        "id": "cpd14608",
        "inchikey": "OCDSWQXGIQUZCF-AGVJHCIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "Anhydrorhodovibrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-4.14",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodovibrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodovibrin; rhodovibrin",
            "KEGG: C15878",
            "MetaCyc: CPD-12613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 797.51,
        "deltagerr": 5.21,
        "formula": "C41H60O2",
        "id": "cpd14609",
        "inchikey": "CGEVWQFVGBQXOA-WQMGISBJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Rhodovibrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:18.61",
        "pkb": "1:33:-4.14;1:40:-1.22",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyspirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxyspirilloxanthin; Monodemethyl spirilloxanthin; demethylspirilloxanthin; hydroxyspirilloxanthin; monodemethyl spirilloxanthin",
            "KEGG: C15879",
            "MetaCyc: CPD-12614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 796.52,
        "deltagerr": 5.41,
        "formula": "C41H58O2",
        "id": "cpd14610",
        "inchikey": "SSZVJOJPPUPCBF-JARCNSDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Hydroxyspirilloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:18.57",
        "pkb": "1:33:-4.14;1:40:-1.24",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allatostatin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Allatostatin I",
            "KEGG: C15880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Allatostatin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodoviolascin; Spirilloxanthin; spirilloxanthin",
            "KEGG: C15881",
            "MetaCyc: CPD-12615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 830.27,
        "deltagerr": 5.79,
        "formula": "C42H60O2",
        "id": "cpd14612",
        "inchikey": "VAZQBTJCYODOSV-HZUCFJANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Spirilloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-3.84;1:40:-4.44",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-6-phytylquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-6-phytyl-1,4-benzoquinol; 2-Methyl-6-phytyl-1,4-hydroquinone; 2-Methyl-6-phytylbenzene-1,4-diol; 2-Methyl-6-phytylquinol; 2-methyl-6-phytyl-1,4-benzoquinol",
            "AraCyc: MPBQ",
            "BiGG: 2m6phol",
            "BrachyCyc: MPBQ",
            "KEGG: C15882",
            "MetaCyc: MPBQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 430.39,
        "deltagerr": 2.21,
        "formula": "C27H46O2",
        "id": "cpd14613",
        "inchikey": "GTWCNYRFOZKWTL-UOFXASEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "2-Methyl-6-phytylquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:11.65;1:28:9.78",
        "pkb": "1:26:-5.92;1:28:-5.89",
        "smiles": "C/C(=C\\Cc1cc(O)cc(C)c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dimethyl-5-phytylquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dimethyl-5-phytyl-1,4-hydroquinone; 2,3-Dimethyl-5-phytylquinol; 2,3-Dimethyl-6-phytylbenzene-1,4-diol; 2,3-dimethyl-6-phytyl-1,4-benzoquinol",
            "AraCyc: DMPBQ",
            "BiGG: 23dmphol",
            "BrachyCyc: DMPBQ",
            "KEGG: C15883",
            "MetaCyc: DMPBQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 450.05,
        "deltagerr": 2.39,
        "formula": "C28H48O2",
        "id": "cpd14614",
        "inchikey": "SUFZKUBNOVDJRR-WGEODTKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "2,3-Dimethyl-5-phytylquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:10.02;1:28:11.85",
        "pkb": "1:26:-5.92;1:28:-5.88",
        "smiles": "C/C(=C\\Cc1cc(O)c(C)c(C)c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ketospirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ketospirilloxanthin; 2-Oxospirilloxanthin; 2-keto-spirilloxanthin; 2-ketospirilloxanthin; 2-oxo-spirilloxanthin; 2-oxospirilloxanthin",
            "KEGG: C15884",
            "MetaCyc: CPD-12616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 781.1,
        "deltagerr": 5.85,
        "formula": "C42H58O3",
        "id": "cpd14615",
        "inchikey": "AUIMFBMJZYMMRO-MRLRKSOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "2-Ketospirilloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-4.45;1:40:-3.86;1:45:-5.61",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-Diketospirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Diketospirilloxanthin; 2,2'-Dioxospirilloxanthin; 2,2'-diketo-spirilloxanthin; 2,2'-diketospirilloxanthin; 2,2'-dioxo-spirilloxanthin; 2,2'-dioxospirilloxanthin",
            "KEGG: C15885",
            "MetaCyc: CPD-12617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 731.93,
        "deltagerr": 5.92,
        "formula": "C42H56O4",
        "id": "cpd14616",
        "inchikey": "MNKGOUOMGDXWPK-YDDLGYPNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "2,2'-Diketospirilloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-3.87;1:40:-4.45;1:45:-5.33;1:46:-5.90",
        "smiles": "COC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroanhydrorhodovibrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroanhydrorhodovibrin",
            "KEGG: C15886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 836.42,
        "deltagerr": 5.32,
        "formula": "C41H60O",
        "id": "cpd14617",
        "inchikey": "DNWNJIQHOASZFU-VDCOAXMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "3,4-Dihydroanhydrorhodovibrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-4.14",
        "smiles": "COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4'-Dihydrorhodovibrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4'-Dihydrorhodovibrin",
            "KEGG: C15887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 798.5,
        "deltagerr": 5.01,
        "formula": "C41H62O2",
        "id": "cpd14618",
        "inchikey": "HZZSQEYTDMZTNV-LPPVHDQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "3',4'-Dihydrorhodovibrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:18.61",
        "pkb": "1:33:-4.14;1:40:-1.22",
        "smiles": "COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,3',4'-Tetrahydrospirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3',4'-Tetrahydrospirilloxanthin",
            "KEGG: C15888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 832.25,
        "deltagerr": 5.41,
        "formula": "C42H64O2",
        "id": "cpd14619",
        "inchikey": "LCTIOHZQWXQPIB-VYCPWLLESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "3,4,3',4'-Tetrahydrospirilloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-3.84;1:40:-4.44",
        "smiles": "COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dermaseptin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dermaseptin",
            "KEGG: C15889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14620",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Dermaseptin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endomorphin-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Endomorphin-1",
            "KEGG: C15890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14621",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Endomorphin-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endomorphin-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Endomorphin-2",
            "KEGG: C15891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14622",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Endomorphin-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-1,2-dihydroneurosporene; 1-hydroxyneurosporene; Chloroxanthin; Hydroxyneurosporene; chloroxanthin; hydroxyneurosporene",
            "BrachyCyc: CPD-11463",
            "KEGG: C15892",
            "MaizeCyc: CPD-11463",
            "MetaCyc: CPD-11463",
            "PoplarCyc: CPD-11463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 203.8,
        "deltagerr": 5.8,
        "formula": "C40H60O",
        "id": "cpd14623",
        "inchikey": "RFXBQLOSFSXIMN-URMRDFKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.0,
        "name": "Chloroxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:33:18.61",
        "pkb": "1:33:-1.22",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Exendin-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Exendin-3",
            "KEGG: C15893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14624",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Exendin-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Exendin-4",
        "abstract_compound": null,
        "aliases": [
            "Name: Exendin-4",
            "KEGG: C15894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14625",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Exendin-4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxyneurosporene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydrospheroidene; Methoxyneurosporene; methoxyneurosporene",
            "BrachyCyc: CPD-11469",
            "KEGG: C15895",
            "MetaCyc: CPD-11469",
            "PoplarCyc: CPD-11469",
            "SoyCyc: CPD-11469"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 218.45,
        "deltagerr": 5.84,
        "formula": "C41H62O",
        "id": "cpd14626",
        "inchikey": "MIGOOPOGJJIWQY-HVJWYBOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "Methoxyneurosporene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:33:-4.14",
        "smiles": "COC(C)(C)CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fibrinogen binding inhibitor peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fibrinogen binding inhibitor peptide",
            "KEGG: C15897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fibrinogen binding inhibitor peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylspheroidene",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylspheroidene; demethylspheroidene",
            "BrachyCyc: CPD-11464",
            "KEGG: C15898",
            "MaizeCyc: CPD-11464",
            "MetaCyc: CPD-11464",
            "PoplarCyc: CPD-11464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 221.34,
        "deltagerr": 6.34,
        "formula": "C40H58O",
        "id": "cpd14628",
        "inchikey": "BOBVKJDRXNXDQH-XMHGMLAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.0,
        "name": "Demethylspheroidene",
        "notes": [
            "GC"
        ],
        "pka": "1:33:18.57",
        "pkb": "1:33:-1.24",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(C)/C=C/CC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fibrinogen binding peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fibrinogen binding peptide",
            "KEGG: C15899"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14629",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fibrinogen binding peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spheroidene",
        "abstract_compound": null,
        "aliases": [
            "Name: Spheroidene; spheroidene",
            "BrachyCyc: CPD-11468",
            "KEGG: C15900",
            "MetaCyc: CPD-11468",
            "PoplarCyc: CPD-11468",
            "SoyCyc: CPD-11468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 836.42,
        "deltagerr": 5.32,
        "formula": "C41H60O",
        "id": "cpd14630",
        "inchikey": "FJOCMTHZSURUFA-AXYGSFPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Spheroidene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-4.14",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Galanin",
            "KEGG: C15901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14631",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Galanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyspheroidene",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxyspheroidene; hydroxyspheroidene",
            "KEGG: C15902",
            "MetaCyc: CPD-11467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 798.5,
        "deltagerr": 5.01,
        "formula": "C41H62O2",
        "id": "cpd14632",
        "inchikey": "RCMFBNYLAQKETI-NMLMZKLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "Hydroxyspheroidene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:18.61",
        "pkb": "1:33:-4.14;1:40:-1.22",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spheroidenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Spheroiden-2-one; Spheroidenone; spheroiden-2-one; spheroidenone",
            "KEGG: C15903",
            "MetaCyc: CPD-11466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 787.25,
        "deltagerr": 5.38,
        "formula": "C41H58O2",
        "id": "cpd14633",
        "inchikey": "ZQFURSYWJPLAJR-FZFXUSNISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Spheroidenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-4.18;1:43:-5.60",
        "smiles": "COC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galantide",
        "abstract_compound": null,
        "aliases": [
            "Name: Galantide",
            "KEGG: C15904"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14634",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Galantide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyspheroidenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxyspheroidenone; hydroxyspheroidenone",
            "KEGG: C15905",
            "MetaCyc: CPD-17308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 749.33,
        "deltagerr": 5.07,
        "formula": "C41H60O3",
        "id": "cpd14635",
        "inchikey": "RUIGAJAIJJUKFM-PZWPVEARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "Hydroxyspheroidenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:18.61",
        "pkb": "1:33:-4.18;1:40:-1.22;1:43:-5.60",
        "smiles": "COC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GIP",
        "abstract_compound": null,
        "aliases": [
            "Name: GIP; Gastric inhibitory peptide; Glucose-dependent insulinotropic peptide",
            "KEGG: C15906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14636",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 0.0,
        "name": "GIP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1',2'-Dihydro-gamma-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1',2'-Dihydro-gamma-carotene",
            "KEGG: C15907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 808.05,
        "deltagerr": 4.83,
        "formula": "C40H58",
        "id": "cpd14637",
        "inchikey": "QEGVGQAQPZTQFE-BXOLYSJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "1',2'-Dihydro-gamma-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorobactene",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorobactene; chlorobactene; phi,psi-carotene",
            "KEGG: C15908",
            "MetaCyc: CPD-20625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 787.11,
        "deltagerr": 4.98,
        "formula": "C40H52",
        "id": "cpd14638",
        "inchikey": "VJASLAGEYVTOGS-IQAIWTHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "Chlorobactene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1',2'-Dihydrochlorobactene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1',2'-Dihydrochlorobactene",
            "KEGG: C15910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 789.1,
        "deltagerr": 4.69,
        "formula": "C40H54",
        "id": "cpd14639",
        "inchikey": "QEIVSWXZEWDIPZ-IQAIWTHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "1',2'-Dihydrochlorobactene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxychlorobactene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxychlorobactene; Hydroxychlorobactene",
            "KEGG: C15911",
            "MetaCyc: CPD-20627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 749.19,
        "deltagerr": 4.68,
        "formula": "C40H54O",
        "id": "cpd14640",
        "inchikey": "RIDGLTKNIODKLC-YWCRMUQNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "Hydroxychlorobactene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:18.61",
        "pkb": "1:31:-1.22",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Granuliberin R",
        "abstract_compound": null,
        "aliases": [
            "Name: Granuliberin R",
            "KEGG: C15912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Granuliberin R",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HA Peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: HA Peptide",
            "KEGG: C15913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14642",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "HA Peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxychlorobactene glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxychlorobactene glucoside; hydroxychlorobactene glucoside",
            "KEGG: C15914",
            "MetaCyc: CPD-20628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 688.74,
        "deltagerr": 4.91,
        "formula": "C46H64O6",
        "id": "cpd14643",
        "inchikey": "GYOAOIUWKMSJGW-SAGFKILGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.0,
        "name": "Hydroxychlorobactene glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:13.20;1:49:14.42;1:50:12.21;1:52:15.03",
        "pkb": "1:41:-4.08;1:43:-4.95;1:48:-3.65;1:49:-3.68;1:50:-3.95;1:52:-2.98",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol; 4,4-dimethyl-5alpha-cholesta-8-en-3-beta-ol",
            "AraCyc: CPD-8610",
            "BrachyCyc: CPD-8610",
            "ChlamyCyc: CPD-8610",
            "KEGG: C15915",
            "MetaCyc: CPD-8610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.08,
        "deltagerr": 6.88,
        "formula": "C29H50O",
        "id": "cpd14644",
        "inchikey": "FYHRVINOXYETMN-QGBOJXOESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.55",
        "pkb": "1:23:-0.81",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Helospectin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Exendin-1; Helospectin I",
            "KEGG: C15916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14645",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Helospectin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxychlorobactene glucoside ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxychlorobactene glucoside ester",
            "KEGG: C15917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H63O7R",
        "id": "cpd14646",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "Hydroxychlorobactene glucoside ester",
        "notes": [
            "GC"
        ],
        "pka": "1:48:13.21;1:49:14.74;1:50:12.21",
        "pkb": "1:41:-4.06;1:43:-4.81;1:48:-3.65;1:49:-3.68;1:50:-3.95;1:55:-5.44",
        "smiles": "*C(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2c(C)ccc(C)c2C)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Helospectin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Exendin-1b; Helospectin II",
            "KEGG: C15918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Helospectin II",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myxol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1',2'-triol; Myxol; myxol",
            "KEGG: C15919",
            "MaizeCyc: CPD-11449",
            "MetaCyc: CPD-11449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.05,
        "deltagerr": 6.67,
        "formula": "C40H56O3",
        "id": "cpd14648",
        "inchikey": "JJPMVSRTRMLHST-KLGGLCJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Myxol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.18;1:42:13.54;1:43:18.91",
        "pkb": "1:31:-3.12;1:42:-3.40;1:43:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)O)C(C)(C)CC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heparin binding peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Heparin binding peptide",
            "KEGG: C15920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Heparin binding peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Histatin 5",
        "abstract_compound": null,
        "aliases": [
            "Name: Histatin 5",
            "KEGG: C15921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14650",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Histatin 5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indolicidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Indolicidin",
            "KEGG: C15922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14651",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Indolicidin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Gulose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Gulose; L-gulopyranose; L-gulose",
            "AraCyc: CPD4FS-6",
            "BrachyCyc: CPD4FS-6",
            "KEGG: C15923",
            "MetaCyc: CPD4FS-6; L-gulopyranose",
            "PlantCyc: CPD4FS-6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.28,
        "deltagerr": 1.54,
        "formula": "C6H12O6",
        "id": "cpd14652",
        "inchikey": "WQZGKKKJIJFFOK-QRXFDPRISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Gulose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Gulose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Gulose 1-phosphate; L-gulose-1-P; beta-L-gulose 1-phosphate",
            "AraCyc: CPD4FS-5",
            "KEGG: C15924",
            "MetaCyc: CPD4FS-5",
            "PlantCyc: CPD4FS-5",
            "TS_Athaliana: met716_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -311.19,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd14653",
        "inchikey": "HXXFSFRBOHSIMQ-BYIBVSMXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "L-Gulose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.20;1:8:15.03;1:10:14.42;1:12:12.22;1:14:1.16;1:16:6.22",
        "pkb": "1:3:-4.40;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:12:-3.96",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-L-gulose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-L-gulose; GDP-beta-L-gulose",
            "AraCyc: CPD-7078",
            "ChlamyCyc: CPD-7078",
            "CornCyc: CPD-7078",
            "KEGG: C15925",
            "MetaCyc: CPD-7078"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -673.08,
        "deltagerr": 3.7,
        "formula": "C16H23N5O16P2",
        "id": "cpd14654",
        "inchikey": "MVMSCBBUIHUTGJ-HVMPVDAASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "GDP-L-gulose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.58;1:15:10.15;1:19:13.98;1:23:3.18;1:27:1.73;1:34:12.02;1:37:14.81;1:38:13.22",
        "pkb": "1:14:-3.85;1:19:-3.67;1:34:-3.96;1:37:-3.68;1:38:-3.65",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Galactose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Galactose 1-phosphate; beta-L-Galactose 1-phosphate",
            "AraGEM: S_L_45_Galactose_32_1_45_phosphate_c",
            "DF_Athaliana: CPDQT-4",
            "KEGG: C15926",
            "TS_Athaliana: met718_c; met718_p",
            "iRS1563: M_C15926_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -311.19,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd14655",
        "inchikey": "HXXFSFRBOHSIMQ-SXUWKVJYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "L-Galactose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.20;1:8:15.03;1:10:14.42;1:12:12.22;1:14:1.16;1:16:6.22",
        "pkb": "1:3:-4.40;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:12:-3.96",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucokinin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucokinin I",
            "KEGG: C15927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 209.82,
        "deltagerr": 3.7,
        "formula": "C41H53N11O12",
        "id": "cpd14656",
        "inchikey": "ADMFWPBDASJZNU-SKHNUPMMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Leucokinin I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.22;1:7:11.88;1:10:12.91;1:13:13.47;1:16:11.44;1:20:12.55;1:45:3.52",
        "pkb": "1:43:8.22",
        "smiles": "C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Ketomyxol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Ketomyxol",
            "KEGG: C15928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 632.29,
        "deltagerr": 4.86,
        "formula": "C40H54O4",
        "id": "cpd14657",
        "inchikey": "KNOCSVIWFHUSCQ-ZZQJGDSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "4-Ketomyxol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:15.19;1:42:13.76;1:43:13.15",
        "pkb": "1:31:-3.12;1:42:-3.40;1:43:-3.51;1:44:-5.49",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leucokinin VIII",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucokinin VIII",
            "KEGG: C15929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Leucokinin VIII",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galctn-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Galactonate; L-Galactonic acid; L-galactonate; aldehydo-L-galactonate; galactonate",
            "BiGG: galctn__L",
            "EcoCyc: CPD0-1083",
            "KEGG: C15930",
            "MetaCyc: CPD0-1083",
            "iAF1260: galctn-L"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd14659",
        "inchikey": "RGHNJXZEOKUKBD-RSJOWCBRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "L-Galactonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.09;1:8:3.39;1:10:13.36;1:11:14.22;1:12:12.59;1:13:15.87",
        "pkb": "1:1:-2.97;1:10:-4.25;1:11:-3.72;1:12:-3.65;1:13:-3.52",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magainin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Magainin 1",
            "KEGG: C15931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Magainin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxymyxol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxymyxol",
            "KEGG: C15932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 647.83,
        "deltagerr": 4.78,
        "formula": "C40H56O4",
        "id": "cpd14661",
        "inchikey": "BOVRCQYBOHNUIF-GPAYNWNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "4-Hydroxymyxol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:15.43;1:42:13.80;1:43:14.84;1:44:13.21",
        "pkb": "1:31:-3.12;1:42:-3.40;1:43:-3.19;1:44:-3.41",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxymyxol",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxymyxol",
            "KEGG: C15933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 728.8,
        "deltagerr": 4.94,
        "formula": "C40H56O2",
        "id": "cpd14662",
        "inchikey": "OMJAWWPQNWDDBQ-PFLGIBGRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Deoxymyxol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:15.18;1:40:13.54",
        "pkb": "1:31:-3.12;1:40:-3.40",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)",
            "AlgaGEM: S__40_2_39_S_41__45_Deoxymyxol_32_2_39__45__40_2_44_4_45_di_45_O_45_methyl_45_alpha_45_L_45_fucoside_41__c",
            "AraGEM: S__40_2_39_S_41__45_Deoxymyxol_32_2_39__45__40_2_44_4_45_di_45_O_45_methyl_45_alpha_45_L_45_fucoside_41__c",
            "KEGG: C15935",
            "iRS1563: M_C15935_c",
            "iRS1597: C15935_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 769.29,
        "deltagerr": 5.47,
        "formula": "C48H70O6",
        "id": "cpd14663",
        "inchikey": "BLYISYDKTSMYSK-GKZFAFHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.0,
        "name": "(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.28;1:48:12.95",
        "pkb": "1:31:-3.12;1:40:-4.57;1:43:-5.14;1:45:-4.14;1:48:-3.68;1:50:-3.66",
        "smiles": "CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magainin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Magainin 2; Magainin II",
            "KEGG: C15936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Magainin 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside); (3R,2'S)-myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside); myxol-2'-dimethyl-fucoside",
            "AlgaGEM: S__40_3R_44_2_39_S_41__45_Myxol_32_2_39__45__40_2_44_4_45_di_45_O_45_methyl_45_alpha_45_L_45_fucoside_41__c",
            "AraGEM: S__40_3R_44_2_39_S_41__45_Myxol_32_2_39__45__40_2_44_4_45_di_45_O_45_methyl_45_alpha_45_L_45_fucoside_41__c",
            "KEGG: C15937",
            "MetaCyc: CPD-11453",
            "iRS1563: M_C15937_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.1,
        "deltagerr": 7.02,
        "formula": "C48H70O7",
        "id": "cpd14665",
        "inchikey": "YNIWMLHSONPLJN-MTGWBXQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.0,
        "name": "(3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.28;1:48:12.95;1:53:18.91",
        "pkb": "1:31:-3.12;1:40:-5.14;1:43:-4.57;1:45:-4.14;1:48:-3.68;1:50:-3.66;1:53:-1.09",
        "smiles": "CO[C@@H]1C(OC(/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)O)O[C@@H](C)[C@@H](OC)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MAGE-3 (271 - 279)",
        "abstract_compound": null,
        "aliases": [
            "Name: MAGE-3 (271 - 279)",
            "KEGG: C15938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "MAGE-3 (271 - 279)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2'S)-Deoxymyxol 2'-alpha-L-fucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (2'S)-Deoxymyxol 2'-alpha-L-fucoside",
            "AlgaGEM: S__40_2_39_S_41__45_Deoxymyxol_32_2_39__45_alpha_45_L_45_fucoside_c",
            "AraGEM: S__40_2_39_S_41__45_Deoxymyxol_32_2_39__45_alpha_45_L_45_fucoside_c",
            "KEGG: C15940",
            "iRS1563: M_C15940_c",
            "iRS1597: C15940_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 703.99,
        "deltagerr": 5.19,
        "formula": "C46H66O6",
        "id": "cpd14667",
        "inchikey": "LQRQZOJVMFJJLX-LJSSMQLHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "(2'S)-Deoxymyxol 2'-alpha-L-fucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.18;1:45:12.22;1:48:14.88;1:50:13.23",
        "pkb": "1:31:-3.12;1:40:-4.96;1:43:-4.09;1:45:-3.95;1:48:-3.68;1:50:-3.61",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,2'S)-Myxol 2'-alpha-L-fucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,2'S)-Myxol 2'-alpha-L-fucoside",
            "AlgaGEM: S__40_3R_44_2_39_S_41__45_Myxol_32_2_39__45_alpha_45_L_45_fucoside_c",
            "AraGEM: S__40_3R_44_2_39_S_41__45_Myxol_32_2_39__45_alpha_45_L_45_fucoside_c",
            "KEGG: C15941",
            "iRS1563: M_C15941_c",
            "iRS1597: C15941_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 663.51,
        "deltagerr": 5.11,
        "formula": "C46H66O7",
        "id": "cpd14668",
        "inchikey": "MUCOHWBULSBLLZ-HWEUHJRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 730.0,
        "name": "(3R,2'S)-Myxol 2'-alpha-L-fucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.18;1:45:12.22;1:48:14.88;1:50:13.23;1:51:18.91",
        "pkb": "1:31:-3.12;1:40:-4.96;1:43:-4.09;1:45:-3.95;1:48:-3.68;1:50:-3.61;1:51:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside",
            "KEGG: C15942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 607.48,
        "deltagerr": 5.11,
        "formula": "C46H64O8",
        "id": "cpd14669",
        "inchikey": "GYSHFNPXXPCKGU-HSODLQDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "(3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.89;1:45:12.19;1:48:13.03;1:50:13.55;1:51:14.23",
        "pkb": "1:31:-3.12;1:40:-4.86;1:43:-4.07;1:45:-3.95;1:48:-3.68;1:50:-3.61;1:51:-3.51;1:52:-5.60",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isorenieratene",
        "abstract_compound": null,
        "aliases": [
            "Name: Isorenieratene; isorenieratene; phi,phi-carotene",
            "KEGG: C15943",
            "MetaCyc: CPD-20624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 733.63,
        "deltagerr": 4.83,
        "formula": "C40H48",
        "id": "cpd14670",
        "inchikey": "ZCIHMQAPACOQHT-YSEOPJLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "Isorenieratene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mas7",
        "abstract_compound": null,
        "aliases": [
            "Name: Mas7",
            "KEGG: C15944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14671",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mas7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mas8",
        "abstract_compound": null,
        "aliases": [
            "Name: Mas8",
            "KEGG: C15945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14672",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mas8",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mas17",
        "abstract_compound": null,
        "aliases": [
            "Name: Mas17",
            "KEGG: C15946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14673",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mas17",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mastoparan",
        "abstract_compound": null,
        "aliases": [
            "Name: Mastoparan",
            "KEGG: C15947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14674",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mastoparan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myomodulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Myomodulin; Myomodulin A",
            "KEGG: C15948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14675",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Myomodulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuropeptide Y",
        "abstract_compound": null,
        "aliases": [
            "Name: Neuropeptide Y",
            "KEGG: C15949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14676",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neuropeptide Y",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermocryptoxanthin-11",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermocryptoxanthin-11",
            "KEGG: C15952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 845.5,
        "deltagerr": 5.93,
        "formula": "C57H86O7",
        "id": "cpd14677",
        "inchikey": "AOPPEYCPJLSBEA-XCPACDMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 882.0,
        "name": "Thermocryptoxanthin-11",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:13.21;1:51:12.21;1:52:14.74",
        "pkb": "1:41:-4.07;1:43:-4.94;1:50:-3.65;1:51:-3.95;1:52:-3.68;1:54:-7.05",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermocryptoxanthin-13",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermocryptoxanthin-13",
            "KEGG: C15954"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 887.82,
        "deltagerr": 6.02,
        "formula": "C59H90O7",
        "id": "cpd14678",
        "inchikey": "JEEGARLDXJKPPW-LTDAZHCASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "Thermocryptoxanthin-13",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:13.21;1:51:12.21;1:52:14.74",
        "pkb": "1:41:-4.07;1:43:-4.94;1:50:-3.65;1:51:-3.95;1:52:-3.68;1:54:-7.05",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermocryptoxanthin-15",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermocryptoxanthin-15",
            "KEGG: C15955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 930.14,
        "deltagerr": 6.11,
        "formula": "C61H94O7",
        "id": "cpd14679",
        "inchikey": "RDUYXVUZPBWYNT-ISSZXRGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 938.0,
        "name": "Thermocryptoxanthin-15",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:13.21;1:51:12.21;1:52:14.74",
        "pkb": "1:41:-4.07;1:43:-4.94;1:50:-3.65;1:51:-3.95;1:52:-3.68;1:54:-7.05",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermozeaxanthin-13",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermozeaxanthin-13; thermozeaxanthin-13",
            "KEGG: C15956",
            "MetaCyc: CPD-19671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.33,
        "deltagerr": 5.92,
        "formula": "C59H90O8",
        "id": "cpd14680",
        "inchikey": "HHINJQKIQDURLW-UKHFUHSISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 926.0,
        "name": "Thermozeaxanthin-13",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:13.21;1:51:12.21;1:52:14.74;1:62:18.91",
        "pkb": "1:41:-4.08;1:43:-4.94;1:50:-3.65;1:51:-3.95;1:52:-3.68;1:54:-7.05;1:62:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermozeaxanthin-15",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermozeaxanthin-15; thermozeaxanthin-15",
            "KEGG: C15957",
            "MetaCyc: CPD-19672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.65,
        "deltagerr": 6.01,
        "formula": "C61H94O8",
        "id": "cpd14681",
        "inchikey": "GUHDWRQBJQZYHJ-MLJONORXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 954.0,
        "name": "Thermozeaxanthin-15",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:13.21;1:51:12.21;1:52:14.74;1:62:18.91",
        "pkb": "1:41:-4.08;1:43:-4.94;1:50:-3.65;1:51:-3.95;1:52:-3.68;1:54:-7.05;1:62:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermozeaxanthin-17",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermozeaxanthin-17; thermozeaxanthin-17",
            "KEGG: C15958",
            "MetaCyc: CPD-19673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.97,
        "deltagerr": 6.11,
        "formula": "C63H98O8",
        "id": "cpd14682",
        "inchikey": "NYTQKXXVJXMQSW-KSJJUONRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 982.0,
        "name": "Thermozeaxanthin-17",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:13.21;1:51:12.21;1:52:14.74;1:62:18.91",
        "pkb": "1:41:-4.08;1:43:-4.94;1:50:-3.65;1:51:-3.95;1:52:-3.68;1:54:-7.05;1:62:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermobiszeaxanthin-13-13",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermobiszeaxanthin-13-13",
            "KEGG: C15959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1004.12,
        "deltagerr": 6.82,
        "formula": "C78H124O14",
        "id": "cpd14683",
        "inchikey": "VONGOBDGENIJJS-GISNKCBBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1284.0,
        "name": "Thermobiszeaxanthin-13-13",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.91;1:10:12.43;1:11:14.46;1:70:13.49;1:71:12.99;1:72:15.04",
        "pkb": "1:9:-3.65;1:10:-3.95;1:11:-3.68;1:61:-4.06;1:70:-3.65;1:71:-3.95;1:72:-3.68;1:82:-4.66",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](OC2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octaneuropeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Octaneuropeptide",
            "KEGG: C15960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14684",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Octaneuropeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P55-TNFR",
        "abstract_compound": null,
        "aliases": [
            "Name: P55-TNFR; P55-TNFR fragment",
            "KEGG: C15961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "P55-TNFR",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P75-TNFR",
        "abstract_compound": null,
        "aliases": [
            "Name: P75-TNFR; P75-TNFR fragment",
            "KEGG: C15962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "P75-TNFR",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermobiszeaxanthin-13-15",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermobiszeaxanthin-13-15",
            "KEGG: C15963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1046.44,
        "deltagerr": 6.92,
        "formula": "C80H128O14",
        "id": "cpd14687",
        "inchikey": "NNYPEIWREFPFHY-GFVHTRIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1312.0,
        "name": "Thermobiszeaxanthin-13-15",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.46;1:10:11.91;1:11:12.99;1:70:15.04;1:71:12.43;1:72:13.49",
        "pkb": "1:9:-3.65;1:10:-3.95;1:11:-3.68;1:61:-4.66;1:70:-3.65;1:71:-3.95;1:72:-3.68;1:82:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](OC2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermobiszeaxanthin-15-15",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermobiszeaxanthin-15-15",
            "KEGG: C15964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1088.76,
        "deltagerr": 7.04,
        "formula": "C82H132O14",
        "id": "cpd14688",
        "inchikey": "VVKAQZYKDOWNFD-FMZQEZSSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1340.0,
        "name": "Thermobiszeaxanthin-15-15",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.91;1:10:12.43;1:11:14.46;1:70:13.49;1:71:12.99;1:72:15.04",
        "pkb": "1:9:-3.65;1:10:-3.95;1:11:-3.68;1:61:-4.06;1:70:-3.65;1:71:-3.95;1:72:-3.68;1:82:-4.66",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](OC2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyechinenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Hydroxyechinenone; 3'-hydroxyechinenone; 4-keto-3'-hydroxy-beta,beta-carotene",
            "AlgaGEM: S_3_39__45_Hydroxyechinenone_c; S_3_45_Hydroxyechinenone_c",
            "AraGEM: S_3_39__45_Hydroxyechinenone_c; S_3_45_Hydroxyechinenone_c",
            "KEGG: C15965",
            "MetaCyc: CPD-7861",
            "iRS1563: M_C15965_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.85,
        "deltagerr": 6.06,
        "formula": "C40H54O2",
        "id": "cpd14689",
        "inchikey": "ZRCXVNZZDQGBQT-DKLMTRRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "3-Hydroxyechinenone",
        "notes": [
            "GC"
        ],
        "pka": "1:42:18.91",
        "pkb": "1:12:-4.75;1:42:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adonirubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-hydroxy-4,4'-diketo-beta,beta-carotene; Adonirubin; Phoenicoxanthin; adonirubin; phoenicoxanthin",
            "AlgaGEM: S_Phoenicoxanthin_c",
            "ChlamyCyc: CPD-7849",
            "KEGG: C15967",
            "MetaCyc: CPD-7849",
            "PlantCyc: CPD-7849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 618.99,
        "deltagerr": 5.19,
        "formula": "C40H52O3",
        "id": "cpd14691",
        "inchikey": "OOUTWVMJGMVRQF-NWYYEFBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "Adonirubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:13.37",
        "pkb": "1:12:-5.56;1:42:-3.51;1:43:-4.68",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adonixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-dihydroxy-4-keto-beta,beta-carotene; 4-Ketozeaxanthin; Adonixanthin; adonixanthin",
            "AlgaGEM: S_Adonixanthin_c",
            "ChlamyCyc: CPD-7852",
            "KEGG: C15968",
            "MetaCyc: CPD-7852",
            "PlantCyc: CPD-7852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 634.52,
        "deltagerr": 5.12,
        "formula": "C40H54O3",
        "id": "cpd14692",
        "inchikey": "YECXHLPYMXGEBI-ZNQVSPAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Adonixanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:13.37;1:43:18.91",
        "pkb": "1:12:-5.49;1:42:-3.51;1:43:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zeaxanthin diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Zeaxanthin diglucoside; Zeaxanthin-beta-D-diglucoside; zeaxanthin bis(beta-D-glucoside); zeaxanthin diglucoside; zeaxanthin-beta-D-diglucoside",
            "KEGG: C15969",
            "MetaCyc: CPD-11471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.12,
        "deltagerr": 6.94,
        "formula": "C52H76O12",
        "id": "cpd14693",
        "inchikey": "DHNSFMNURMJEQV-FSGHLHLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.0,
        "name": "Zeaxanthin diglucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:50:14.90;1:51:13.45;1:52:14.55;1:53:11.91;1:60:14.16;1:62:12.98;1:63:15.33;1:64:12.43",
        "pkb": "1:50:-2.98;1:51:-3.65;1:52:-3.68;1:53:-3.95;1:60:-3.68;1:62:-3.65;1:63:-2.98;1:64:-3.95",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abscisic acid glucose ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-A-ABA glucose ester; (+)-ABA glucose ester; ABA glucosyl ester; ABA-GE; Abscisic acid glucose ester; Abscisic acid-beta-D-glucopyranosyl ester; abscisic acid glucose ester; abscisic acid-beta-D-glucopyranosyl ester; beta-D-Glucopyranosyl abscisate; beta-D-glucopyranosyl abscisate",
            "AraCyc: CPD-7727",
            "CornCyc: CPD-7727",
            "KEGG: C15970",
            "MetaCyc: CPD-7727",
            "PlantCyc: CPD-7727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.43,
        "deltagerr": 2.2,
        "formula": "C21H30O9",
        "id": "cpd14694",
        "inchikey": "HLVPIMVSSMJFPS-VTEUUMMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Abscisic acid glucose ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.57;1:25:15.04;1:26:13.01;1:27:14.45;1:28:12.17",
        "pkb": "1:5:-3.50;1:12:-5.85;1:19:-4.38;1:25:-2.98;1:26:-3.65;1:27:-3.68;1:28:-3.96",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrophaseic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Dihydrophaseic acid; Dihydrophaseic acid",
            "KEGG: C15971"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -163.21,
        "deltagerr": 9.23,
        "formula": "C15H21O5",
        "id": "cpd14695",
        "inchikey": "XIVFQYWMMJWUCD-VSTJRZLJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Dihydrophaseic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:4.34;1:19:15.15;1:20:12.89",
        "pkb": "1:8:-4.19;1:19:-2.74;1:20:-3.72",
        "smiles": "CC(=C/C(=O)[O-])/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-1-hydroxybutyl-TPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-1-hydroxybutyl-TPP; 3-Methyl-1-hydroxybutyl-ThPP",
            "AlgaGEM: S_3_45_Methyl_45_1_45_hydroxybutyl_45_ThPP_c",
            "AraGEM: S_3_45_Methyl_45_1_45_hydroxybutyl_45_ThPP_c",
            "BiGG: 3mhtpp",
            "JP_Creinhardtii_MSB: M_3mhtpp_m",
            "KEGG: C15974"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -402.1,
        "deltagerr": 2.85,
        "formula": "C17H27N4O8P2S",
        "id": "cpd14698",
        "inchikey": "OZAWOYZVNPQFFO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "3-Methyl-1-hydroxybutyl-TPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.32;1:17:19.80;1:24:2.22;1:26:7.48;1:27:1.78",
        "pkb": "1:11:-3.97;1:16:-1.15;1:17:-6.05;1:18:6.48",
        "smiles": "Cc1ncc(C[n+]2c(C(O)CC(C)C)sc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(3-Methylbutanoyl)-dihydrolipoamide-E",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(3-Methylbutanoyl)-dihydrolipoamide-E; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(3-methylbutanoyl)dihydrolipoyllysine",
            "AlgaGEM: S__91_Dihydrolipoyllysine_45_residue_32__40_2_45_methylpropanoyl_41_transferase_93__32_S_45__40_3_45_methylbutanoyl_41_dihydrolipoyllysine_c",
            "AraGEM: S__91_Dihydrolipoyllysine_45_residue_32__40_2_45_methylpropanoyl_41_transferase_93__32_S_45__40_3_45_methylbutanoyl_41_dihydrolipoyllysine_c",
            "KEGG: C15975",
            "iRS1563: M_C15975_c",
            "iRS1597: C15975_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24NO2RS2",
        "id": "cpd14699",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "S-(3-Methylbutanoyl)-dihydrolipoamide-E",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.06;1:12:12.68",
        "pkb": "1:11:-3.16;1:17:-6.06",
        "smiles": "*NC(=O)CCCCC(S)CCSC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-1-hydroxypropyl-TPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1-hydroxypropyl-TPP; 2-Methyl-1-hydroxypropyl-ThPP",
            "AlgaGEM: S_2_45_Methyl_45_1_45_hydroxypropyl_45_ThPP_c",
            "AraGEM: S_2_45_Methyl_45_1_45_hydroxypropyl_45_ThPP_c",
            "BiGG: 2mhop",
            "JP_Creinhardtii_MSB: M_2mhop_m",
            "KEGG: C15976"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -403.72,
        "deltagerr": 2.84,
        "formula": "C16H25N4O8P2S",
        "id": "cpd14700",
        "inchikey": "SSYCSHKTIOHFEZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "2-Methyl-1-hydroxypropyl-TPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.15;1:17:19.80;1:24:2.22;1:26:7.48;1:27:1.78",
        "pkb": "1:11:-4.05;1:16:-1.15;1:17:-6.05;1:18:6.48",
        "smiles": "Cc1ncc(C[n+]2c(C(O)C(C)C)sc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-1-hydroxybutyl-TPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1-hydroxybutyl-TPP; 2-Methyl-1-hydroxybutyl-ThPP",
            "AlgaGEM: S_2_45_Methyl_45_1_45_hydroxybutyl_45_ThPP_c",
            "AraGEM: S_2_45_Methyl_45_1_45_hydroxybutyl_45_ThPP_c",
            "BiGG: 2mhob",
            "JP_Creinhardtii_MSB: M_2mhob_m",
            "KEGG: C15978"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -402.1,
        "deltagerr": 2.85,
        "formula": "C17H27N4O8P2S",
        "id": "cpd14702",
        "inchikey": "CUBSXOWPMAOFDG-MYHCZTBNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "2-Methyl-1-hydroxybutyl-TPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.14;1:17:19.80;1:24:2.22;1:26:7.48;1:27:1.78",
        "pkb": "1:11:-4.05;1:16:-1.15;1:17:-6.05;1:18:6.48",
        "smiles": "CC[C@H](C)C(O)c1sc(CCOP(=O)([O-])OP(=O)([O-])O)c(C)[n+]1Cc1cnc(C)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2-Methylbutanoyl)-dihydrolipoamide-E",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Methylbutanoyl)-dihydrolipoamide-E; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylbutanoyl)dihydrolipoyllysine",
            "AlgaGEM: S__91_Dihydrolipoyllysine_45_residue_32__40_2_45_methylpropanoyl_41_transferase_93__32_S_45__40_2_45_methylbutanoyl_41_dihydrolipoyllysine_c",
            "AraGEM: S__91_Dihydrolipoyllysine_45_residue_32__40_2_45_methylpropanoyl_41_transferase_93__32_S_45__40_2_45_methylbutanoyl_41_dihydrolipoyllysine_c",
            "KEGG: C15979",
            "iRS1563: M_C15979_c",
            "iRS1597: C15979_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24NO2RS2",
        "id": "cpd14703",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "S-(2-Methylbutanoyl)-dihydrolipoamide-E",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.06;1:12:12.68",
        "pkb": "1:11:-3.16;1:17:-6.09",
        "smiles": "*NC(=O)CCCCC(S)CCSC(=O)[C@@H](C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermocryptoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermocryptoxanthin",
            "KEGG: C15982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H80O7",
        "id": "cpd14706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 840.0,
        "name": "Thermocryptoxanthin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermozeaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermozeaxanthin; Zeaxanthin glucoside ester",
            "KEGG: C15983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H80O8",
        "id": "cpd14707",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 856.0,
        "name": "Thermozeaxanthin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermobiszeaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thermobiszeaxanthin; Zeaxanthin diglucoside diester",
            "KEGG: C15984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H104O14",
        "id": "cpd14708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1144.0,
        "name": "Thermobiszeaxanthin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-O-Acetylajmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-O-Acetylajmaline; 17-O-acetylajmaline",
            "KEGG: C15985",
            "MetaCyc: CPD-8898"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N2O3",
        "id": "cpd14709",
        "inchikey": "SRISWFJLVRCABV-QQTHMAAHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "17-O-Acetylajmaline",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.33",
        "pkb": "1:7:0.33;1:11:7.27;1:19:-3.53;1:27:-7.17",
        "smiles": "CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@@H](C2[C@H]5OC(C)=O)[NH+]3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dihydroxypseudooxynicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2,6-Dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one; 2,6-Dihydroxypseudooxynicotine; 2,6-dihydroxy-pseudo-oxynicotine; 2,6-dihydroxypseudooxynicotine",
            "KEGG: C15986",
            "MetaCyc: CPD-113"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 51.22,
        "deltagerr": 1.79,
        "formula": "C10H15N2O3",
        "id": "cpd14710",
        "inchikey": "JJJLAXLRPLCXNT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "2,6-Dihydroxypseudooxynicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.87;1:12:9.69;1:15:11.78",
        "pkb": "1:6:-9.24;1:8:-0.31;1:12:-7.71;1:13:10.39;1:15:-6.00",
        "smiles": "C[NH2+]CCCC(=O)c1ccc(O)nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylaminobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylaminobutyrate; 4-methylaminobutanoate; 4-methylaminobutanoic acid; 4-methylaminobutyrate; 4-methylaminobutyric acid; gamma-N-Methylaminobutyrate; gamma-N-methylaminobutyrate",
            "KEGG: C15987",
            "MetaCyc: CPD-124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.64,
        "deltagerr": 1.06,
        "formula": "C5H11NO2",
        "id": "cpd14711",
        "inchikey": "AOKCDAVWJLOAHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "4-Methylaminobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.62",
        "pkb": "1:7:10.61",
        "smiles": "C[NH2+]CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9S,10S)-9,10-Dihydroxyoctadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9S,10S)-9,10-Dihydroxyoctadecanoate; (9S,10S)-9,10-dihydroxyoctadecanoate; (9S,10S)-9,10-dihydroxystearate",
            "KEGG: C15988",
            "MetaCyc: CPD-9002"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 205.77,
        "deltagerr": 1.27,
        "formula": "C18H35O4",
        "id": "cpd14712",
        "inchikey": "VACHUYIREGFMSP-IRXDYDNUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "(9S,10S)-9,10-Dihydroxyoctadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.35;1:6:13.91;1:21:4.62",
        "pkb": "1:4:-3.14;1:6:-3.14",
        "smiles": "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate; (9S,10S)-10-hydroxy-9-(phosphonooxy) octadecanoate; (9S,10S)-10-hydroxy-9-(phosphooxy) octadecanoate",
            "KEGG: C15989",
            "MetaCyc: CPD-9001"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -5.15,
        "deltagerr": 1.29,
        "formula": "C18H34O7P",
        "id": "cpd14713",
        "inchikey": "UELBXEKQONEDKM-IRXDYDNUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "(9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.22;1:21:4.61;1:24:1.56;1:26:6.60",
        "pkb": "1:6:-3.17",
        "smiles": "CCCCCCCC[C@H](O)[C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myo-Inositol 1,2,3,4,6-pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2,3,4,6)-pentakisphosphate; 1L-myo-Inositol 1,2,3,4,6-pentakisphosphate; D-myo-inositol (1,2,3,4,6)-pentakisphosphate; Ins(1,2,3,4,6)P5; inositol (1,2,3,4,6)-pentakisphosphate; myo-Inositol 1,2,3,4,6-pentakisphosphate",
            "AraCyc: CPD-6661",
            "BrachyCyc: CPD-6661",
            "CornCyc: CPD-6661",
            "KEGG: C15990",
            "MetaCyc: CPD-6661"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1182.57,
        "deltagerr": 2.17,
        "formula": "C6H7O21P5",
        "id": "cpd14714",
        "inchikey": "CTPQAXVNYGZUAJ-QWBQGLJISA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "myo-Inositol 1,2,3,4,6-pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.01;1:5:5.27;1:8:1.46;1:9:5.71;1:15:0.64;1:16:6.53;1:26:0.19;1:27:6.08",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myo-Inositol pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: myo-Inositol pentakisphosphate",
            "KEGG: C15991"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1282.46,
        "deltagerr": 1.53,
        "formula": "C6H7O21P5",
        "id": "cpd14715",
        "inchikey": "CTPQAXVNYGZUAJ-UHFFFAOYSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "myo-Inositol pentakisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.01;1:5:5.27;1:8:1.46;1:9:5.71;1:15:0.64;1:16:6.53;1:26:0.19;1:27:6.08",
        "pkb": "",
        "smiles": "O=P([O-])([O-])OC1C(O)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesterol-5alpha,6alpha-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-alpha-epoxy-5-alpha-cholestan-3-beta-ol; 5,6alpha-Epoxy-5alpha-cholestan-3beta-ol; Cholesterol-5alpha,6alpha-epoxide",
            "KEGG: C15992",
            "MetaCyc: CPD-8895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O2",
        "id": "cpd14716",
        "inchikey": "PRYIJAGAEJZDBO-ZEQHCUNVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Cholesterol-5alpha,6alpha-epoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.16",
        "pkb": "1:4:-4.23;1:14:-2.73",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bombesin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bombesin",
            "KEGG: C15995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Bombesin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Cyano-7-deazaguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Cyano-7-carbaguanine; 7-Cyano-7-deazaguanine; 7-cyano-7-carbaguanine; 7-cyano-7-deazaguanine; preQ0",
            "BiGG: preq0",
            "EcoCyc: 7-CYANO-7-DEAZAGUANINE",
            "KEGG: C15996",
            "MetaCyc: 7-CYANO-7-DEAZAGUANINE",
            "PoplarCyc: 7-CYANO-7-DEAZAGUANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.43,
        "deltagerr": 5.47,
        "formula": "C7H5N5O",
        "id": "cpd14718",
        "inchikey": "FMKSMYDYKXQYRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "7-Cyano-7-deazaguanine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.73;1:9:10.64",
        "pkb": "1:3:3.04;1:11:-5.05",
        "smiles": "N#Cc1c[nH]c2nc(N)[nH]c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium oxonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Oteracil potassium; Potassium 2,6-dihydroxytriazinecarboxylate; Potassium oxonate",
            "KEGG: C15997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -132.19,
        "deltagerr": 1.78,
        "formula": "C4H2KN3O4",
        "id": "cpd14719",
        "inchikey": "GAJPTOWYMWGEBH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Potassium oxonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:5.24;1:6:9.53;1:11:2.14;2:1:3.09",
        "pkb": "1:4:-2.88",
        "smiles": "O=C([O-])c1[nH]c(=O)[n-]c(=O)[nH+]1.[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Methionine (R)-S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Methionine (R)-S-oxide; L-methionine-(R)-S-oxide; L-methionine-R-sulfoxide",
            "EcoCyc: CPD-8990",
            "KEGG: C15998",
            "MetaCyc: CPD-8990",
            "iAF1260: metsox-R-L",
            "iGT196: metsox-R-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO3S",
        "id": "cpd14720",
        "inchikey": "QEFRNWWLZKMPFJ-ZXPFJRLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-Methionine (R)-S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.74",
        "pkb": "1:4:9.11;1:9:-8.07",
        "smiles": "C[S@@](=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Methionine (S)-S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Methionine (S)-S-oxide; L-methionine-(S)-S-oxide",
            "BrachyCyc: CPD-8989",
            "EcoCyc: CPD-8989",
            "KEGG: C15999",
            "MaizeCyc: CPD-8989",
            "MetaCyc: CPD-8989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO3S",
        "id": "cpd14721",
        "inchikey": "QEFRNWWLZKMPFJ-MFXDVPHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "L-Methionine (S)-S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.74",
        "pkb": "1:4:9.11;1:10:-8.07",
        "smiles": "C[S@](=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urodilatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Urodilatin",
            "KEGG: C16000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14722",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Urodilatin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reactive black 5",
        "abstract_compound": null,
        "aliases": [
            "Name: Reactive black 5; reactive black 5; reduced reactive black 5",
            "KEGG: C16001",
            "MetaCyc: CPD-10474"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H23N5O19S6",
        "id": "cpd14723",
        "inchikey": "CJMOUMQFVQMIFM-FUEWEDNTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 899.0,
        "name": "Reactive black 5",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:10.16;1:12:17.18;1:35:15.09;1:36:14.49;1:45:-2.03;1:48:-2.47;1:52:-2.85;1:55:-3.31;2:1:3.09;3:1:3.09;4:1:3.09;5:1:3.09",
        "pkb": "1:11:-7.61;1:12:-2.36",
        "smiles": "Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2c1C(O)C(/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized reactive black 5",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized reactive black 5; oxidized reactive black 5",
            "KEGG: C16002",
            "MetaCyc: CPD-10475"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H21N5O19S6",
        "id": "cpd14724",
        "inchikey": "OTKRGWXWWWNPKU-FUEWEDNTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Oxidized reactive black 5",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:15.09;1:12:14.49;1:27:17.18;1:32:10.16;1:39:-2.85;1:40:-3.31;1:43:-2.03;1:46:-2.47",
        "pkb": "1:27:-2.36;1:32:-7.61",
        "smiles": "Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ANP",
        "abstract_compound": null,
        "aliases": [
            "Name: ANP; Atrial natriuretic peptide; Atrial natruiretic factor",
            "KEGG: C16003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14725",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "ANP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BNP",
        "abstract_compound": null,
        "aliases": [
            "Name: BNP; Brain natriuretic peptide",
            "KEGG: C16004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14726",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "BNP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CNP",
        "abstract_compound": null,
        "aliases": [
            "Name: C-Type natriuretic peptide; CNP",
            "KEGG: C16005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14727",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CNP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uroguanylin",
        "abstract_compound": null,
        "aliases": [
            "Name: Uroguanylin",
            "KEGG: C16006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14728",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Uroguanylin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guanylin",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanylin",
            "KEGG: C16007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14729",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Guanylin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T-kinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Ser-bradykinin; T-kinin",
            "KEGG: C16008"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -228.67,
        "deltagerr": 9.2,
        "formula": "C59H91N17O14",
        "id": "cpd14730",
        "inchikey": "GKCWYHPGFSRBQV-WRBAKOPXSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "T-kinin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.07;1:45:11.68;1:67:12.50;1:70:13.55;1:85:3.39",
        "pkb": "1:14:8.20;1:22:10.64;1:87:11.22",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Big endothelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Big endothelin",
            "KEGG: C16009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14731",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Big endothelin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endothelin-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Endothelin-1",
            "KEGG: C16010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14732",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Endothelin-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Nomega-(ADP-D-ribosyl)-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nomega-(ADP-D-ribosyl)-protein-L-arginine; Protein-Nomega-(ADP-D-ribosyl)-L-arginine; Protein-omega-N-(ADP-D-ribosyl)-L-arginine",
            "KEGG: C16011"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H33N10O15P2R2",
        "id": "cpd14733",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "Protein-Nomega-(ADP-D-ribosyl)-L-arginine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.60;1:22:2.28;1:26:1.85",
        "pkb": "1:6:-7.46;1:9:-0.97;1:14:-3.85;1:15:4.93;1:38:-1.80;1:39:10.50",
        "smiles": "*NC(=O)[C@H](CCCNC(=[NH2+])N[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endothelin-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Endothelin-2",
            "KEGG: C16012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14734",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Endothelin-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endothelin-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Endothelin-3",
            "KEGG: C16013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14735",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Endothelin-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Stilbene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-Stilbene oxide; cis-stilbene oxide",
            "BrachyCyc: CPD-8984",
            "ChlamyCyc: CPD-8984",
            "KEGG: C16014",
            "MaizeCyc: CPD-8984",
            "MetaCyc: CPD-8984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.65,
        "deltagerr": 1.41,
        "formula": "C14H12O",
        "id": "cpd14736",
        "inchikey": "ARCJQKUWGAZPFX-OKILXGFUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "cis-Stilbene oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.27",
        "smiles": "c1ccc([C@@H]2O[C@@H]2c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol; (+)-(1R,2R)-1,2-diphenylethane-1,2-diol; (1R,2R)-1,2-diphenylethane-1,2-diol; (R,R)-hydrobenzoin",
            "BrachyCyc: CPD-8985",
            "ChlamyCyc: CPD-8985",
            "KEGG: C16015",
            "MaizeCyc: CPD-8985",
            "MetaCyc: CPD-8985"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.59,
        "deltagerr": 1.2,
        "formula": "C14H14O2",
        "id": "cpd14737",
        "inchikey": "IHPDTPWNFBQHEB-ZIAGYGMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.08;1:4:14.53",
        "pkb": "1:1:-3.51;1:4:-3.51",
        "smiles": "O[C@H](c1ccccc1)[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urotensin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Urotensin II",
            "KEGG: C16016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14738",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Urotensin II",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Endorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Endorphin",
            "KEGG: C16017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "alpha-Endorphin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Endorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Endorphin",
            "KEGG: C16018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14740",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "gamma-Endorphin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Lipotropin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-LPH; beta-Lipotropin",
            "KEGG: C16019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14741",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "beta-Lipotropin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Lipotropin",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-LPH; gamma-Lipotropin",
            "KEGG: C16020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14742",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "gamma-Lipotropin",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
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        "aliases": [
            "Name: Somatostatin-2; Somatostatin-28",
            "KEGG: C16021"
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        "deltagerr": 10000000.0,
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        "name": "Somatostatin-2",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "Somatostatin-1",
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        "aliases": [
            "Name: Somatostatin-1; Somatostatin-14",
            "KEGG: C16022"
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        "comprised_of": null,
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        "name": "Somatostatin-1",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "Cortistatin-29",
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        "aliases": [
            "Name: Cortistatin-29",
            "KEGG: C16023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14745",
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        "name": "Cortistatin-29",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cortistatin-17",
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        "aliases": [
            "Name: Cortistatin-17",
            "KEGG: C16024"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "name": "Cortistatin-17",
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        "abbreviation": "Ghrelin",
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        "aliases": [
            "Name: Ghrelin",
            "KEGG: C16025"
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        "deltagerr": 10000000.0,
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        "name": "Ghrelin",
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        "source": "Primary Database"
    },
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        "abbreviation": "CART(1-39)",
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        "aliases": [
            "Name: CART(1-39); Cocaine and Amphetamine regulated transcript (1-39); Cocaine- and Amphetamine- regulated transcript (1-39)",
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        "source": "Primary Database"
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            "Name: (+)-amorpha-4,11-diene; Amorpha-4,11-diene; amorpha-4,11-diene; amorphadiene",
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            "KEGG: C16028",
            "MetaCyc: CPD-7554",
            "PlantCyc: CPD-7554"
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        "deltagerr": 2.22,
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            "GC",
            "EQ"
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        "smiles": "C=C(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21",
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            "Name: CART(42-89); Cocaine and Amphetamine regulated transcript (42-89); Cocaine- and Amphetamine- regulated transcript (42-89)",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Melanin-concentrating hormone",
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        "aliases": [
            "Name: MCH; Melanin-concentrating hormone",
            "KEGG: C16030"
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        "name": "Melanin-concentrating hormone",
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        "source": "Primary Database"
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        "abbreviation": "Neuropeptide GE",
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        "aliases": [
            "Name: Neuropeptide GE",
            "KEGG: C16031"
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        "abbreviation": "Neuropeptide W-30",
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        "aliases": [
            "Name: Neuropeptide W-30",
            "KEGG: C16032"
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        "name": "Neuropeptide W-30",
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        "source": "Primary Database"
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    {
        "abbreviation": "Neuropeptide W-23",
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        "aliases": [
            "Name: Neuropeptide W-23",
            "KEGG: C16033"
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        "name": "Neuropeptide W-23",
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        "source": "Primary Database"
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        "abbreviation": "Neuropeptide B-29",
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        "aliases": [
            "Name: Neuropeptide B-29",
            "KEGG: C16034"
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        "comprised_of": null,
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        "name": "Neuropeptide B-29",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuropeptide B-23",
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        "aliases": [
            "Name: Neuropeptide B-23",
            "KEGG: C16035"
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        "deltagerr": 10000000.0,
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        "name": "Neuropeptide B-23",
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        "source": "Primary Database"
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    {
        "abbreviation": "Neuropeptide S",
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        "aliases": [
            "Name: Neuropeptide S",
            "KEGG: C16036"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Neuropeptide S",
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        "source": "Primary Database"
    },
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        "abbreviation": "Leumorphin",
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        "aliases": [
            "Name: Leumorphin",
            "KEGG: C16037"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Leumorphin",
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        "source": "Primary Database"
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        "abbreviation": "PhIP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine; PhIP",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 130.25,
        "deltagerr": 2.63,
        "formula": "C13H12N4",
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        "inchikey": "UQVKZNNCIHJZLS-UHFFFAOYSA-N",
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "PhIP",
        "notes": [
            "GC",
            "EQ"
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        "pka": "",
        "pkb": "1:3:-1.40;1:7:5.12;1:16:-7.24",
        "smiles": "Cn1c(N)nc2ncc(-c3ccccc3)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Neoendorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Neoendorphin",
            "KEGG: C16039"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "alpha-Neoendorphin",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Neoendorphin",
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        "aliases": [
            "Name: beta-Neoendorphin",
            "KEGG: C16040"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd14761",
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        "name": "beta-Neoendorphin",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Leu-enkephalin",
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        "aliases": [
            "Name: Leu-enkephalin",
            "KEGG: C16041"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Leu-enkephalin",
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        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Met-enkephalin-Arg-Gly-Leu",
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        "aliases": [
            "Name: Met-enkephalin-Arg-Gly-Leu",
            "KEGG: C16042"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd14763",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "mass": 0.0,
        "name": "Met-enkephalin-Arg-Gly-Leu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Met-enkephalin-Arg-Phe",
        "abstract_compound": null,
        "aliases": [
            "Name: Met-enkephalin-Arg-Phe",
            "KEGG: C16043"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd14764",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Met-enkephalin-Arg-Phe",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nociceptin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nociceptin; Orphanin FQ",
            "KEGG: C16044"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14765",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Nociceptin",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RFRP-2",
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        "aliases": [
            "Name: RFRP-2; RFamide-related peptide 2",
            "KEGG: C16045"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd14766",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 0.0,
        "name": "RFRP-2",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Galanin-like peptide",
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        "aliases": [
            "Name: Galanin-like peptide",
            "KEGG: C16046"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd14767",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 0.0,
        "name": "Galanin-like peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Motilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Motilin",
            "KEGG: C16047"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "id": "cpd14768",
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        "is_cofactor": 0,
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        "mass": 0.0,
        "name": "Motilin",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucagon-like peptide 1",
        "abstract_compound": null,
        "aliases": [
            "Name: GLP-1; Glucagon-like peptide 1",
            "KEGG: C16048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "id": "cpd14769",
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        "linked_compound": null,
        "mass": 0.0,
        "name": "Glucagon-like peptide 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucagon-like peptide 2",
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        "aliases": [
            "Name: GLP-2; Glucagon-like peptide 2",
            "KEGG: C16049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd14770",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 0.0,
        "name": "Glucagon-like peptide 2",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glicentin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glicentin",
            "KEGG: C16050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14771",
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        "is_cofactor": 0,
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        "name": "Glicentin",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Parathyroid hormone",
        "abstract_compound": null,
        "aliases": [
            "Name: PTH; Parathormone; Parathyroid hormone",
            "KEGG: C16051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14772",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 0.0,
        "name": "Parathyroid hormone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PTHrP (1-36)",
        "abstract_compound": null,
        "aliases": [
            "Name: PTHrP (1-36); Parathyroid hormone-related peptide (1-36)",
            "KEGG: C16052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14773",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "PTHrP (1-36)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TIP39",
        "abstract_compound": null,
        "aliases": [
            "Name: TIP39; Tuberoinfundibular peptide of 39 residues",
            "KEGG: C16053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14774",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "TIP39",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin alpha-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin alpha-1",
            "KEGG: C16054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14775",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin alpha-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin alpha-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin alpha-2",
            "KEGG: C16055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14776",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin alpha-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin alpha-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin alpha-3",
            "KEGG: C16056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14777",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin alpha-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin alpha-4",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin alpha-4",
            "KEGG: C16057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14778",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin alpha-4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin alpha-5",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin alpha-5",
            "KEGG: C16058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14779",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin alpha-5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin beta-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin beta-1",
            "KEGG: C16059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14780",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin beta-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin beta-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin beta-2",
            "KEGG: C16060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14781",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin beta-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin beta-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin beta-3",
            "KEGG: C16061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14782",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin beta-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Defensin beta-4",
        "abstract_compound": null,
        "aliases": [
            "Name: Defensin beta-4",
            "KEGG: C16062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14783",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Defensin beta-4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LEAP-1",
        "abstract_compound": null,
        "aliases": [
            "Name: LEAP-1; Liver-expressed antimicrobial peptide 1; liver-expressed antimicrobial peptide 1",
            "KEGG: C16063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14784",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "LEAP-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LEAP-2",
        "abstract_compound": null,
        "aliases": [
            "Name: LEAP-2; Liver-expressed antimicrobial peptide 2; liver-expressed antimicrobial peptide 2",
            "KEGG: C16064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14785",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "LEAP-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thymosin alpha-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Thymosin alpha-1",
            "KEGG: C16065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14786",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Thymosin alpha-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thymosin beta-4",
        "abstract_compound": null,
        "aliases": [
            "Name: Thymosin beta-4",
            "KEGG: C16066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Thymosin beta-4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thymosin beta-10",
        "abstract_compound": null,
        "aliases": [
            "Name: Thymosin beta-10",
            "KEGG: C16067"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Thymosin beta-10",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "humanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Humanin; humanin",
            "KEGG: C16068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "humanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Sulfolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Sulfolactate",
            "KEGG: C16069"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -241.65,
        "deltagerr": 0.78,
        "formula": "C3H4O6S",
        "id": "cpd14790",
        "inchikey": "CQQGIWJSICOUON-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "3-Sulfolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.76;1:7:13.68;1:10:-1.58",
        "pkb": "1:7:-4.19",
        "smiles": "O=C([O-])C(O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate; 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate",
            "KEGG: C16070",
            "MetaCyc: 6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -491.27,
        "deltagerr": 3.34,
        "formula": "C12H22NO12P",
        "id": "cpd14791",
        "inchikey": "ZULNQPCZALKHMF-AZEMDONJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.96;1:11:12.41;1:12:14.66;1:20:14.18;1:22:13.51;1:23:15.16;1:26:1.78",
        "pkb": "1:10:-3.65;1:11:-3.67;1:12:-3.65;1:17:8.13;1:20:-3.51;1:22:-3.63;1:23:-2.98",
        "smiles": "[NH3+][C@H]1C(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(=O)([O-])O[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Riboflavin cyclic-4',5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Riboflavin cyclic-4',5'-phosphate; cFMN; riboflavin cyclic-4',5'-phosphate",
            "AraCyc: CPD-12658",
            "CornCyc: CPD-12658",
            "KEGG: C16071",
            "MetaCyc: CPD-12658"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -246.01,
        "deltagerr": 3.45,
        "formula": "C17H17N4O8P",
        "id": "cpd14792",
        "inchikey": "CVZKYDYRJQYYDJ-MBNYWOFBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "Riboflavin cyclic-4',5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:5.97;1:25:14.65;1:27:13.02;1:30:1.84",
        "pkb": "1:3:-0.26;1:10:-5.28;1:25:-3.36;1:27:-3.64",
        "smiles": "Cc1cc2nc3c(=O)nc([O-])nc-3n(C[C@@H](O)[C@@H](O)[C@@H]3COP(=O)([O-])O3)c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic nitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic nitrile",
            "KEGG: C16072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CNR",
        "id": "cpd14793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 27.0,
        "name": "Aliphatic nitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic aldoxime",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NOR",
        "id": "cpd14794",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.0,
        "name": "Aliphatic aldoxime",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Benzyl cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl cyanide; Phenylacetonitrile; phenylacetonitrile",
            "AraCyc: PHENYLACETONITRILE",
            "AraGEM: S_Phenylacetonitrile_c",
            "KEGG: C16074",
            "MetaCyc: PHENYLACETONITRILE",
            "PlantCyc: PHENYLACETONITRILE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.72,
        "deltagerr": 4.98,
        "formula": "C8H7N",
        "id": "cpd14795",
        "inchikey": "SUSQOBVLVYHIEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "Benzyl cyanide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.77",
        "pkb": "",
        "smiles": "N#CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-Phenylacetaldehyde oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-Phenylacetaldehyde oxime; (Z)-phenylacetaldehyde oxime; Z-Phenylacetaldoxime",
            "AraCyc: PHENYLACETALDOXIME",
            "DF_Athaliana: PHENYLACETALDOXIME",
            "KEGG: C16075",
            "MetaCyc: PHENYLACETALDOXIME",
            "PlantCyc: PHENYLACETALDOXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.62,
        "deltagerr": 3.27,
        "formula": "C8H9NO",
        "id": "cpd14796",
        "inchikey": "CXISHLWVCSLKOJ-CLFYSBASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "(Z)-Phenylacetaldehyde oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:10.42",
        "pkb": "1:9:2.97",
        "smiles": "O/N=C\\Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urotensin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Urotensin I",
            "KEGG: C16076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14797",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Urotensin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neurophysin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Neurophysin I",
            "KEGG: C16077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14798",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neurophysin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neurophysin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Neurophysin II",
            "KEGG: C16078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14799",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neurophysin II",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CRH",
        "abstract_compound": null,
        "aliases": [
            "Name: CRH; Corticoliberin; Corticotropin releasing hormone; Corticotropin-releasing hormone",
            "KEGG: C16079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14800",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CRH",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Urocortin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Urocortin I",
            "KEGG: C16080"
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        "charge": 0,
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        "pkb": "",
        "smiles": "",
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        "source": "Orphan"
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        "aliases": [
            "Name: Substance P",
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        "source": "Primary Database"
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        "name": "Substance K",
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            "EQ"
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        "abbreviation": "Neurokinin B",
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        "name": "Neurokinin B",
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        "abbreviation": "Endokinin C",
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        "source": "Primary Database"
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        "abbreviation": "Obestatin",
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            "Name: Obestatin",
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        "abbreviation": "Neuropeptide EI",
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        "name": "Neuropeptide EI",
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    },
    {
        "abbreviation": "Orexin A",
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            "KEGG: C16105"
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        "source": "Primary Database"
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        "abbreviation": "Orexin B",
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            "KEGG: C16106"
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        "name": "Orexin B",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuromedin S",
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            "Name: Neuromedin S",
            "KEGG: C16107"
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        "name": "Neuromedin S",
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    },
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        "abbreviation": "Adrenorphin",
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            "KEGG: C16108"
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        "charge": 3,
        "comprised_of": null,
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        "deltagerr": 6.74,
        "formula": "C44H72N15O9S",
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        "name": "Adrenorphin",
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        "pkb": "1:7:-5.96;1:18:7.73;1:45:-1.31;1:54:-0.71;1:57:11.93;1:69:11.46",
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        "abbreviation": "RFRP-1",
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        "aliases": [
            "Name: RFRP-1; RFamide-related peptide 1",
            "KEGG: C16109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14830",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "RFRP-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RFRP-3",
        "abstract_compound": null,
        "aliases": [
            "Name: RFRP-3; RFamide-related peptide 3",
            "KEGG: C16110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14831",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "RFRP-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuropeptide AF",
        "abstract_compound": null,
        "aliases": [
            "Name: Neuropeptide AF",
            "KEGG: C16111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14832",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neuropeptide AF",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neuropeptide FF",
        "abstract_compound": null,
        "aliases": [
            "Name: Neuropeptide FF",
            "KEGG: C16112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14833",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Neuropeptide FF",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gastrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gastrin; Gastrin-1; Gastrin-17; Heptadecapeptide gastrin; Little gastrin",
            "KEGG: C16113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14834",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gastrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CCK-8",
        "abstract_compound": null,
        "aliases": [
            "Name: CCK-8; Cholecystokinin-8",
            "KEGG: C16114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14835",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CCK-8",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gastrin releasing peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: GRP; Gastrin releasing peptide; Gastrin-releasing peptide",
            "KEGG: C16115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14836",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Gastrin releasing peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Aminoacyl-L-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Aminoacyl-L-amino acid",
            "KEGG: C16116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd14837",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "L-Aminoacyl-L-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.49;1:9:3.44",
        "pkb": "1:3:9.83;1:5:-2.99",
        "smiles": "*[C@H]([NH3+])C(=O)N[C@@H](*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pancreatic polypeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pancreatic polypeptide",
            "KEGG: C16117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14838",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Pancreatic polypeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide YY",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide YY",
            "KEGG: C16118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14839",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Peptide YY",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "VIP",
        "abstract_compound": null,
        "aliases": [
            "Name: VIP; Vasoactive intestinal peptide",
            "KEGG: C16119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14840",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "VIP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: C-peptide",
            "KEGG: C16120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14841",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Relaxin-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Relaxin-1",
            "KEGG: C16121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14842",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Relaxin-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Relaxin-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Relaxin-2",
            "KEGG: C16122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14843",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Relaxin-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Relaxin-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Relaxin-3",
            "KEGG: C16123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14844",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Relaxin-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Insulin-like 3",
        "abstract_compound": null,
        "aliases": [
            "Name: INSL 3; Insulin-like 3; Relaxin-like factor",
            "KEGG: C16124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14845",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Insulin-like 3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcitonin gene-related peptide 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcitonin gene-related peptide 1; Calcitonin-related polypeptide alpha; alpha-CGRP",
            "KEGG: C16125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14846",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Calcitonin gene-related peptide 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcitonin gene-related peptide 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcitonin gene-related peptide 2; Calcitonin-related polypeptide beta; beta-CGRP",
            "KEGG: C16126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14847",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Calcitonin gene-related peptide 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adrenomedullin",
        "abstract_compound": null,
        "aliases": [
            "Name: Adrenomedullin",
            "KEGG: C16127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14848",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Adrenomedullin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adrenomedullin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Adrenomedullin 2",
            "KEGG: C16128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14849",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Adrenomedullin 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CRSP-1",
        "abstract_compound": null,
        "aliases": [
            "Name: CRSP-1; Calcitonin receptor-stimulating peptide 1",
            "KEGG: C16129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14850",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CRSP-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amylin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amylin; Islet amyloid polypeptide",
            "KEGG: C16130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14851",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Amylin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Insulin-like growth factor I",
        "abstract_compound": null,
        "aliases": [
            "Name: Insulin-like growth factor I; Somatomedin C",
            "KEGG: C16131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14852",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Insulin-like growth factor I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Insulin-like growth factor II",
        "abstract_compound": null,
        "aliases": [
            "Name: Insulin-like growth factor II; Somatomedin A",
            "KEGG: C16132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14853",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Insulin-like growth factor II",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CCK-33",
        "abstract_compound": null,
        "aliases": [
            "Name: CCK-33; Cholecystokinin-33",
            "KEGG: C16133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14854",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CCK-33",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corticotropin-like intermediary peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Corticotropin-like intermediary peptide",
            "KEGG: C16134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14855",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Corticotropin-like intermediary peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rimorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dynorphin B; Rimorphin",
            "KEGG: C16135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14856",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Rimorphin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-MSH",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-MSH; beta-Melanocyte-stimulating hormone; beta-Melanotropin",
            "KEGG: C16136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14857",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "beta-MSH",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-MSH",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-MSH; gamma-Melanocyte-stimulating hormone; gamma-Melanotropin",
            "KEGG: C16137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14858",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "gamma-MSH",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrrolysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid; L-Pyrrolysine; L-pyrrolysine; N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine; N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine; N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine; Pyrrolysine; pyrrolysine",
            "KEGG: C16138",
            "MetaCyc: CPD-3321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.63,
        "deltagerr": 1.54,
        "formula": "C12H21N3O3",
        "id": "cpd14859",
        "inchikey": "ZFOMKMMPBOQKMC-KXUCPTDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Pyrrolysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.43;1:14:1.87",
        "pkb": "1:4:4.74;1:15:-5.51;1:16:9.53",
        "smiles": "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA(Pyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Pyl)",
            "KEGG: C16139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14860",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tRNA(Pyl)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Lysyl-tRNA(Pyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lysyl-tRNA(Pyl)",
            "KEGG: C16140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H37N2O17P2R3",
        "id": "cpd14861",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "L-Lysyl-tRNA(Pyl)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Germacrene A",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(R)-Germacrene A; (+)-(R)-gemacrene A; (+)-(R)-germacrene A; (+)-Germacrene A; (+)-germacrene A",
            "CornCyc: CPD-9006",
            "KEGG: C16141",
            "MetaCyc: CPD-9006",
            "PlantCyc: CPD-9006",
            "PoplarCyc: CPD-9006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 285.35,
        "deltagerr": 2.4,
        "formula": "C15H24",
        "id": "cpd14862",
        "inchikey": "XMRKUJJDDKYUHV-DFSVIBJJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-Germacrene A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1C/C=C(\\C)CC/C=C(\\C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Germacrene D",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(7S)-germacrene-D; (-)-(S)-germacrene D; (-)-Germacrene D; (-)-germacrene D; (1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene",
            "CornCyc: CPD-8746",
            "KEGG: C16142",
            "MetaCyc: CPD-8746",
            "PlantCyc: CPD-8746",
            "PoplarCyc: CPD-8746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd14863",
        "inchikey": "GAIBLDCXCZKKJE-QRYCCKSOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-Germacrene D",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1/C=C/[C@H](C(C)C)CC/C(C)=C\\CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germacradienol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E,4S,5E,7R)-Germacra-1(10),5-dien-11-ol; (1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol; Germacradienol; germacradienol",
            "AraCyc: CPD-10159",
            "CornCyc: CPD-10159",
            "KEGG: C16143",
            "MetaCyc: CPD-10159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 252.97,
        "deltagerr": 2.39,
        "formula": "C15H26O",
        "id": "cpd14864",
        "inchikey": "ZVZPKUXZGROCDB-IFRRKGDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Germacradienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:19.30",
        "pkb": "1:16:-0.92",
        "smiles": "C/C1=C\\CC[C@H](C)/C=C/[C@H](C(C)(C)O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrosqualene",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-cis-4,4'-diapophytoene; 15-cis-dehydrosqualene; 4,4'-Diapophytoene; Dehydrosqualene",
            "KEGG: C16144",
            "MetaCyc: CPD-9906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 635.88,
        "deltagerr": 3.62,
        "formula": "C30H48",
        "id": "cpd14865",
        "inchikey": "NXJJBCPAGHGVJC-LIKFLUFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Dehydrosqualene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C\\C=C(/C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diaponeurosporene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diaponeurosporene; 7,8-dihydro-4,4'-diapocarotene; all-trans-4,4'-diaponeurosporene",
            "KEGG: C16145",
            "MetaCyc: CPD-9911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 632.92,
        "deltagerr": 4.13,
        "formula": "C30H42",
        "id": "cpd14866",
        "inchikey": "FPSYVUBUILNSRF-MQMKOTMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "4,4'-Diaponeurosporene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diaponeurosporenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diaponeurosporenic acid; 4,4'-diaponeurosporenoate; 4,4'-diaponeurosporenoic acid",
            "KEGG: C16146",
            "MetaCyc: CPD-9913"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 523.67,
        "deltagerr": 4.02,
        "formula": "C30H39O2",
        "id": "cpd14867",
        "inchikey": "NXJSQJIGCCIMAE-ORIYTCASSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "4,4'-Diaponeurosporenic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:4.71",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycosyl-4,4'-diaponeurosporenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycosyl-4,4'-diaponeurosporenoate; glucosyl-4,4'-diaponeurosporenoate; glycosyl-4,4'-diaponeurosporenoate",
            "KEGG: C16147",
            "MetaCyc: CPD-9915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 465.22,
        "deltagerr": 4.22,
        "formula": "C36H50O7",
        "id": "cpd14868",
        "inchikey": "ZBQZCMIYCTXPBB-GQBMLQGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "Glycosyl-4,4'-diaponeurosporenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.19;1:9:14.42;1:10:15.03;1:11:12.20",
        "pkb": "1:2:-4.40;1:7:-3.65;1:9:-3.68;1:10:-2.98;1:11:-3.96;1:43:-6.97",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Staphyloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Staphyloxanthin; beta-D-glucopyranosyl 1-O-(4,4'-diaponeurosporen-4-oate)-6-O-(12-methyltetradecanoate); staphyloxanthin",
            "KEGG: C16148",
            "MetaCyc: CPD-9916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 725.87,
        "deltagerr": 5.04,
        "formula": "C51H78O8",
        "id": "cpd14869",
        "inchikey": "PDOUICUKTQRPHO-MENSNCDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "Staphyloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.21;1:24:14.73;1:25:12.20",
        "pkb": "1:17:-4.39;1:22:-3.65;1:24:-3.68;1:25:-3.96;1:57:-6.71;1:58:-7.31",
        "smiles": "CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2'-Carboxybenzalpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate; cis-2'-Carboxybenzalpyruvate",
            "KEGG: C16149"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -78.83,
        "deltagerr": 0.88,
        "formula": "C11H6O5",
        "id": "cpd14870",
        "inchikey": "APKXMKWCGDBYNV-WAYWQWQTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "cis-2'-Carboxybenzalpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.52;1:15:3.80",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)/C=C\\c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R,S)-Nicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine; (R,S)-Nicotine",
            "KEGG: C16150"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 80.59,
        "deltagerr": 1.71,
        "formula": "C10H15N2",
        "id": "cpd14871",
        "inchikey": "SNICXCGAKADSCV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "(R,S)-Nicotine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:2.70;1:8:8.58",
        "smiles": "C[NH+]1CCCC1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dihydroxy-N-methylmyosmine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dihydroxy-N-methylmyosmine",
            "KEGG: C16151"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.01,
        "deltagerr": 1.53,
        "formula": "C10H13N2O2",
        "id": "cpd14872",
        "inchikey": "HYVACOFBTBHJLM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2,6-Dihydroxy-N-methylmyosmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.68;1:14:12.36",
        "pkb": "1:3:-2.17;1:11:7.21;1:13:-7.38;1:14:-6.74",
        "smiles": "C[NH+]1CCC=C1c1ccc(O)nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Blue pigment",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2,2',5,5'-Tetrahydroxy-6H,6'H-[3,3'-bipyridinylidene]-6,6'-dione; (E)-2,2',5,5'-tetrahydroxy-6H,6'H-[3,3'-bipyridinylidene]-6,6'-dione; 4,5,4',5'-tetrahydroxy-3,3'-diazadiphenoquinone-(2,2'); Blue pigment; Nicotine blue; nicotine blue",
            "KEGG: C16152",
            "MetaCyc: CPD-14081"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -160.17,
        "deltagerr": 2.56,
        "formula": "C10H4N2O6",
        "id": "cpd14873",
        "inchikey": "JUTQRXXDIORLET-ONEGZZNKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Blue pigment",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:1.80;1:15:10.62;1:16:2.73;1:18:12.11",
        "pkb": "1:1:-3.62;1:9:-4.20;1:15:-4.67;1:18:-4.67",
        "smiles": "O=C1N=C([O-])/C(=C2\\C=C(O)C(=O)N=C2[O-])C=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-Ara4N",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-4-amino-4-deoxy-L-arabinose; UDP-4-amino-4-deoxy-beta-L-arabinopyranose; UDP-L-Ara4N; uridine 5''-diphospho-{beta}-4-deoxy-4-amino-L-arabinose",
            "BiGG: udpLa4n",
            "EcoCyc: UDP-4-AMINO-4-DEOXY-L-ARABINOSE",
            "KEGG: C16153",
            "MetaCyc: UDP-4-AMINO-4-DEOXY-L-ARABINOSE",
            "iRR1083: udpara4n"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -465.79,
        "deltagerr": 1.27,
        "formula": "C14H22N3O15P2",
        "id": "cpd14874",
        "inchikey": "GWBAKYBSWHQNMQ-IAZOVDBXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "UDP-L-Ara4N",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.80;1:10:9.75;1:14:13.87;1:20:3.18;1:24:1.73;1:29:14.48;1:31:12.18",
        "pkb": "1:9:-3.79;1:14:-3.66;1:29:-3.50;1:31:-3.95;1:33:8.74",
        "smiles": "[NH3+][C@H]1CO[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-Ara4FN",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose; UDP-L-Ara4-Formyl-N; UDP-L-Ara4FN; UDP-beta-(4-deoxy-4-formamido-L-arabinose); UDP-beta-L-Ara4FN; Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose); uridine 5''-diphospho-{beta}-4-deoxy-4-formamido-L-arabinose",
            "BiGG: udpLa4fn",
            "EcoCyc: UDP-L-ARA4-FORMYL-N",
            "KEGG: C16154",
            "MetaCyc: UDP-L-ARA4-FORMYL-N"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -717.03,
        "deltagerr": 3.09,
        "formula": "C15H21N3O16P2",
        "id": "cpd14875",
        "inchikey": "QGYFHZBDXXNYAX-CCMGQBSKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 561.0,
        "name": "UDP-L-Ara4FN",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.75;1:10:9.70;1:14:13.52;1:20:3.18;1:24:1.73;1:29:14.03;1:31:12.15;1:33:14.55",
        "pkb": "1:9:-3.79;1:14:-3.66;1:29:-3.51;1:31:-3.95",
        "smiles": "O=CN[C@H]1CO[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-Ara4O",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-4''-ketopentose; UDP-4-dehydro-alpha-D-xylose; UDP-4-keto-alpha-D-xylose; UDP-4-keto-pyranose; UDP-4-ketopentose; UDP-L-Ara4O; UDP-beta-L-threo-pentapyranos-4-ulose; Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose); uridine 5'-beta-L-threo-pentapyranosyl-4''-ulose diphosphate",
            "BiGG: udpLa4o",
            "EcoCyc: 5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE-",
            "KEGG: C16155",
            "MetaCyc: 5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE-",
            "iAF1260: udpLa4o"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -536.74,
        "deltagerr": 1.36,
        "formula": "C14H18N2O16P2",
        "id": "cpd14876",
        "inchikey": "URJZIQLTPCJVMW-QNSCKLTRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "UDP-L-Ara4O",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.15;1:10:9.70;1:14:13.36;1:20:3.18;1:24:1.73;1:29:11.86;1:31:12.63",
        "pkb": "1:9:-3.79;1:14:-3.66;1:29:-4.02;1:31:-4.00",
        "smiles": "O=C1CO[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Undecaprenyl phosphate alpha-L-Ara4FN",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate; 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate; 4-deoxy-4-formamido-alpha-L-arabinopyranosyl undecaprenyl phosphate; Undecaprenyl phosphate alpha-L-Ara4FN; undecaprenyl phosphate-L-Ara4-Formyl-N; undecaprenyl phosphate-alpha-L-Ara4FN",
            "EcoCyc: CPD0-888",
            "KEGG: C16156",
            "MetaCyc: CPD0-888"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.54,
        "deltagerr": 5.77,
        "formula": "C61H99NO8P",
        "id": "cpd14877",
        "inchikey": "KDTATMYQJZYGGT-CRHUQJHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1004.0,
        "name": "Undecaprenyl phosphate alpha-L-Ara4FN",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:1.58;1:32:13.76;1:33:16.10;1:34:12.34",
        "pkb": "1:27:-4.53;1:33:-3.51;1:34:-3.95;1:36:-1.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Undecaprenyl phosphate alpha-L-Ara4N",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate; 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate; Undecaprenyl phosphate alpha-L-Ara4N; ditrans,octacis-undecaprenyl phosphate-alpha-L-Ara4N",
            "EcoCyc: CPD0-1189",
            "KEGG: C16157",
            "MetaCyc: CPD0-1189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.59,
        "deltagerr": 5.74,
        "formula": "C60H100NO7P",
        "id": "cpd14878",
        "inchikey": "BAFPKKRTAQMYMS-MEKAZKDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 977.0,
        "name": "Undecaprenyl phosphate alpha-L-Ara4N",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:1.58;1:33:14.26;1:34:12.36",
        "pkb": "1:27:-5.99;1:32:8.79;1:33:-3.50;1:34:-3.95",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Exendin-2",
        "abstract_compound": null,
        "aliases": [
            "Name: Exendin-2",
            "KEGG: C16158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14879",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Exendin-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Formylglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-formylglutarate; 2-Formylglutarate; 2-formylglutarate",
            "CornCyc: CPD-9437",
            "KEGG: C16159",
            "MetaCyc: CPD-9437"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -128.31,
        "deltagerr": 0.42,
        "formula": "C6H6O5",
        "id": "cpd14880",
        "inchikey": "NMUKFRCHLYPKSR-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "2-Formylglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.47;1:8:3.45;1:11:4.22",
        "pkb": "1:10:-7.24",
        "smiles": "O=C[C@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linoleoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-Octadecadienoyl-ACP; (9Z,12Z)-Octadecadienoyl-[acyl-carrier protein]; Linoleoyl-ACP; Linoleoyl-[acyl-carrier protein]",
            "KEGG: C16160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31ORS",
        "id": "cpd14881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Linoleoyl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-5.73",
        "smiles": "*SC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Linolenoyl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z)-Octadecatrienoyl-ACP; (9Z,12Z,15Z)-Octadecatrienoyl-[acyl-carrier protein]; alpha-Linolenoyl-ACP; alpha-Linolenoyl-[acyl-carrier protein]",
            "KEGG: C16161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29ORS",
        "id": "cpd14882",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "alpha-Linolenoyl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-5.73",
        "smiles": "*SC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Linolenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z)-Octadecatrienoyl-CoA; (9Z,12Z,15Z)-octadecatrienoyl-CoA; 18:3delta9,12,15; alpha-Linolenoyl-CoA; alpha-linolenoyl-CoA; linolenoyl-CoA",
            "AraCyc: LINOLENOYL-COA",
            "BiGG: lnlncacoa",
            "CornCyc: LINOLENOYL-COA",
            "KEGG: C16162",
            "MetaCyc: LINOLENOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -692.83,
        "deltagerr": 4.04,
        "formula": "C39H60N7O17P3S",
        "id": "cpd14883",
        "inchikey": "OMKFKBGZHNJNEX-KZWMEWPFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1024.0,
        "name": "alpha-Linolenoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stearidonoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z)-Octadecatetraenoyl-CoA; (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl-coA; Stearidonoyl-CoA; stearidonoyl-CoA",
            "BiGG: strdnccoa",
            "KEGG: C16163",
            "MetaCyc: CPD-14392"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -107.65,
        "deltagerr": 3.05,
        "formula": "C39H58N7O17P3S",
        "id": "cpd14884",
        "inchikey": "DDHCSALWDPRVCN-USWKVXSKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1022.0,
        "name": "Stearidonoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8Z,11Z,14Z,17Z)-Icosatetraenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z,17Z)-Icosatetraenoyl-CoA; (8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA; (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl-CoA; (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA",
            "BiGG: eicostetcoa",
            "KEGG: C16164",
            "MetaCyc: CPD-14394"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -65.34,
        "deltagerr": 3.16,
        "formula": "C41H62N7O17P3S",
        "id": "cpd14885",
        "inchikey": "PLHICYKOPITJJT-QWOXCLFSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1050.0,
        "name": "(8Z,11Z,14Z,17Z)-Icosatetraenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA",
            "AraGEM: S__40_5Z_44_8Z_44_11Z_44_14Z_44_17Z_41__45_Icosapentaenoyl_45_CoA_c",
            "BiGG: tmndnccoa",
            "KEGG: C16165",
            "iRS1563: M_C16165_c",
            "iRS1597: C16165_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -66.32,
        "deltagerr": 3.32,
        "formula": "C41H60N7O17P3S",
        "id": "cpd14886",
        "inchikey": "JWZLRYCDDXHXDL-LCMHIRPZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1048.0,
        "name": "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA; (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl-CoA; (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA",
            "AlgaGEM: S__40_7Z_44_10Z_44_13Z_44_16Z_44_19Z_41__45_Docosapentaenoyl_45_CoA_c",
            "AraGEM: S__40_7Z_44_10Z_44_13Z_44_16Z_44_19Z_41__45_Docosapentaenoyl_45_CoA_c",
            "BiGG: clpndcoa",
            "KEGG: C16166",
            "MetaCyc: CPD-14426"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -24.01,
        "deltagerr": 3.43,
        "formula": "C43H64N7O17P3S",
        "id": "cpd14887",
        "inchikey": "NDRVWKXEWNMEEO-HVGANWHPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1076.0,
        "name": "(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA; (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl-CoA; (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; all-cis-9,12,15,18,21-tetracosapentaenoyl-CoA; tetracosapentaenoyl-CoA",
            "BiGG: tetpent3coa",
            "KEGG: C16167",
            "MetaCyc: CPD-17331"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 18.31,
        "deltagerr": 3.53,
        "formula": "C45H68N7O17P3S",
        "id": "cpd14888",
        "inchikey": "BNAMTMVBOVNNSH-AFQBPCMKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1104.0,
        "name": "(9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA; (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl-CoA; (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; all-cis6,-9,12,15,18,21-tetracosahexaenoyl-CoA; tetracosahexaenoyl-CoA",
            "AlgaGEM: S__40_6Z_44_9Z_44_12Z_44_15Z_44_18Z_44_21Z_41__45_Tetracosahexaenoyl_45_CoA_c",
            "AraGEM: S__40_6Z_44_9Z_44_12Z_44_15Z_44_18Z_44_21Z_41__45_Tetracosahexaenoyl_45_CoA_c",
            "BiGG: tethex3coa",
            "KEGG: C16168",
            "MetaCyc: CPD-17385"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 17.32,
        "deltagerr": 3.7,
        "formula": "C45H66N7O17P3S",
        "id": "cpd14889",
        "inchikey": "KRIFZIRXAAITHR-KWFBMMABSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1102.0,
        "name": "(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA; (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-CoA; (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; all-cis-docosa-4,7,10,13,16,19-hexaenoyl-CoA; docosahexaenoyl-CoA",
            "AraGEM: S__40_4Z_44_7Z_44_10Z_44_13Z_44_16Z_44_19Z_41__45_Docosahexaenoyl_45_CoA_c",
            "BiGG: c226coa",
            "KEGG: C16169",
            "MetaCyc: CPD-17312",
            "iRS1563: M_C16169_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -25.0,
        "deltagerr": 3.6,
        "formula": "C43H62N7O17P3S",
        "id": "cpd14890",
        "inchikey": "MENFZXMQSYYVRK-CRCGJGBYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1074.0,
        "name": "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA; (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl-CoA; (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA; adrenoyl-CoA",
            "AlgaGEM: S__40_7Z_44_10Z_44_13Z_44_16Z_41__45_Docosatetraenoyl_45_CoA_c",
            "AraGEM: S__40_7Z_44_10Z_44_13Z_44_16Z_41__45_Docosatetraenoyl_45_CoA_c",
            "BiGG: adrncoa",
            "KEGG: C16170",
            "MetaCyc: CPD-17323"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -23.02,
        "deltagerr": 3.27,
        "formula": "C43H66N7O17P3S",
        "id": "cpd14891",
        "inchikey": "LVXQCHCSSLFKLO-KPOVBLHLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1078.0,
        "name": "(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA; (9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl-CoA; (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA",
            "BiGG: tettet6coa",
            "KEGG: C16171",
            "MetaCyc: CPD-17328"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 19.3,
        "deltagerr": 3.38,
        "formula": "C45H70N7O17P3S",
        "id": "cpd14892",
        "inchikey": "OKOXEYTYHDPTEW-GJYKHRJNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1106.0,
        "name": "(9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA; (6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoyl-CoA; (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA",
            "AlgaGEM: S__40_6Z_44_9Z_44_12Z_44_15Z_44_18Z_41__45_Tetracosapentaenoyl_45_CoA_c",
            "AraGEM: S__40_6Z_44_9Z_44_12Z_44_15Z_44_18Z_41__45_Tetracosapentaenoyl_45_CoA_c",
            "BiGG: tetpent6coa",
            "KEGG: C16172",
            "MetaCyc: CPD-18491"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 18.31,
        "deltagerr": 3.53,
        "formula": "C45H68N7O17P3S",
        "id": "cpd14893",
        "inchikey": "XZYNVQDKYRHKFG-QOJZHLSOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1104.0,
        "name": "(6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA; (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl-Coa; (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA",
            "BiGG: dcsptn1coa",
            "KEGG: C16173",
            "MetaCyc: CPD-17365"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -24.01,
        "deltagerr": 3.43,
        "formula": "C43H64N7O17P3S",
        "id": "cpd14894",
        "inchikey": "QKBTYZDPVNTERQ-UWVCYPHHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1076.0,
        "name": "(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Litorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Litorin",
            "KEGG: C16174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14895",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Litorin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ranatensin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ranatensin",
            "KEGG: C16175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14896",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Ranatensin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarafotoxin S6b",
        "abstract_compound": null,
        "aliases": [
            "Name: Sarafotoxin S6b",
            "KEGG: C16176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14897",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Sarafotoxin S6b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Insulin-like peptide 5",
        "abstract_compound": null,
        "aliases": [
            "Name: INSL5; Insulin-like peptide 5",
            "KEGG: C16178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd14898",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Insulin-like peptide 5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,14Z,17Z)-Icosatrienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14Z,17Z)-Icosatrienoyl-CoA",
            "AlgaGEM: S__40_11Z_44_14Z_44_17Z_41__45_Icosatrienoyl_45_CoA_c",
            "AraGEM: S__40_11Z_44_14Z_44_17Z_41__45_Icosatrienoyl_45_CoA_c",
            "KEGG: C16179",
            "iRS1563: M_C16179_c",
            "iRS1597: C16179_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -64.35,
        "deltagerr": 3.01,
        "formula": "C41H64N7O17P3S",
        "id": "cpd14899",
        "inchikey": "BVBYYRVLCDMZNJ-UBQHHBPXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1052.0,
        "name": "(11Z,14Z,17Z)-Icosatrienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:3.27;1:49:12.61;1:52:0.92;1:53:5.94;1:67:0.83",
        "pkb": "1:49:-3.87;1:59:-1.06;1:61:4.89;1:63:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,14Z)-Icosadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14Z)-Icosadienoyl-CoA; (11Z,14Z)-icosa-11,14-dienoyl-CoA; (11Z,14Z)-icosadienoyl-CoA; 20:2delta11,14",
            "AraCyc: CPD-12646",
            "CornCyc: CPD-12646",
            "KEGG: C16180",
            "MetaCyc: CPD-12646",
            "PlantCyc: CPD-12646"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -63.36,
        "deltagerr": 2.89,
        "formula": "C41H66N7O17P3S",
        "id": "cpd14900",
        "inchikey": "YCKYOUVXZZJCIU-YGYQDCEASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1054.0,
        "name": "(11Z,14Z)-Icosadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:3.27;1:49:12.61;1:52:0.92;1:53:5.94;1:67:0.83",
        "pkb": "1:49:-3.87;1:59:-1.06;1:61:4.89;1:63:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-2,3,4,5,6-Pentachlorocyclohexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-2,3,4,5,6-Pentachlorocyclohexanol",
            "KEGG: C16181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.21,
        "deltagerr": 3.01,
        "formula": "C6H7Cl5O",
        "id": "cpd14901",
        "inchikey": "DOMHZVJNLCAZSA-CDRYSYESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "beta-2,3,4,5,6-Pentachlorocyclohexanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.09",
        "pkb": "1:10:-3.63",
        "smiles": "O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol",
            "KEGG: C16182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.6,
        "deltagerr": 2.61,
        "formula": "C6H8Cl4O2",
        "id": "cpd14902",
        "inchikey": "HEKABVPXDRPMAT-HYDKFDCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.79;1:10:13.40",
        "pkb": "1:8:-3.63;1:10:-3.63",
        "smiles": "O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EPA ethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid ethyl ester; (5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester; EPA ethyl ester",
            "KEGG: C16184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 376.75,
        "deltagerr": 2.18,
        "formula": "C22H34O2",
        "id": "cpd14903",
        "inchikey": "SSQPWTVBQMWLSZ-AAQCHOMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "EPA ethyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:24:-7.03",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHA ethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester; DHA ethyl ester",
            "KEGG: C16185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 418.08,
        "deltagerr": 2.49,
        "formula": "C24H36O2",
        "id": "cpd14904",
        "inchikey": "ITNKVODZACVXDS-YNUSHXQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "DHA ethyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:26:-7.04",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ascb6p",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ascorbate 6-phosphate; L-ascorbate 6-phosphate; L-ascorbate-6-phosphate",
            "BiGG: ascb6p",
            "EcoCyc: L-ASCORBATE-6-PHOSPHATE",
            "KEGG: C16186",
            "MetaCyc: L-ASCORBATE-6-PHOSPHATE",
            "iAF1260: ascb6p"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -407.41,
        "deltagerr": 1.5,
        "formula": "C6H6O9P",
        "id": "cpd14905",
        "inchikey": "KIENGQUGHPTFGC-SZSCBOSDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "L-Ascorbate 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.72;1:6:11.31;1:10:4.23;1:11:13.72;1:14:1.48;1:15:6.59",
        "pkb": "1:6:-3.58;1:7:-7.49;1:10:-7.54;1:11:-3.58",
        "smiles": "O=C1OC([C@@H](O)COP(=O)([O-])[O-])C([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMI",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-4'-Methoxyisoflavan-2',4,7-triol; (3R,4R)-4'-methoxyisoflavan-2',4,7-triol; (3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol; (3R,4R)-DMI; 7,2'-Dihydroxy-4'-methoxy-isoflavanol; 7,2'-dihydroxy-4'-methoxy-isoflavanol; DMI",
            "AraCyc: CPD-3441",
            "CornCyc: CPD-3441",
            "KEGG: C16187",
            "MetaCyc: CPD-3441",
            "PlantCyc: CPD-3441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.17,
        "deltagerr": 2.27,
        "formula": "C16H16O5",
        "id": "cpd14906",
        "inchikey": "YZBBUYKPTHDZHF-BBRMVZONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "DMI",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.83;1:19:14.02;1:20:9.21",
        "pkb": "1:10:-5.16;1:17:-5.51;1:18:-4.55;1:19:-3.32;1:20:-5.72",
        "smiles": "COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxy-2',4',5'-trimethoxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-2',4',5'-trimethoxyisoflavone; 7-hydroxy-2',4',5'-trimethoxyisoflavone",
            "KEGG: C16188",
            "MetaCyc: CPD-9532",
            "PlantCyc: CPD-9532"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.87,
        "deltagerr": 2.9,
        "formula": "C18H15O6",
        "id": "cpd14907",
        "inchikey": "IXZYJZHCXHSCDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "7-Hydroxy-2',4',5'-trimethoxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:6.47",
        "pkb": "1:10:-5.26;1:17:-4.84;1:19:-5.75;1:21:-4.36;1:23:-8.27;1:24:-7.99",
        "smiles": "COc1cc(OC)c(-c2coc3cc([O-])ccc3c2=O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Demethylmunduserone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Demethylmunduserone; 9-demethylmunduserone",
            "KEGG: C16189",
            "MetaCyc: CPD-9533",
            "PlantCyc: CPD-9533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.09,
        "deltagerr": 3.73,
        "formula": "C18H16O6",
        "id": "cpd14908",
        "inchikey": "WXQDWUQQAGHKOV-SJORKVTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "9-Demethylmunduserone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.82;1:24:7.78",
        "pkb": "1:10:-5.60;1:17:-4.75;1:19:-5.14;1:21:-4.29;1:23:-7.87;1:24:-6.68",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(O)cc3O[C@@H]1CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7-Dihydroxy-4'-methoxyisoflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2,7-dihydroxy-4'-methoxyisoflavanone; 2,7-Dihydroxy-4'-methoxyisoflavanone; 2,7-dihydroxy-4'-methoxyisoflavanone",
            "AraCyc: CPD-3502",
            "CornCyc: CPD-3502",
            "KEGG: C16190",
            "MetaCyc: CPD-3502",
            "PlantCyc: CPD-3502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.51,
        "deltagerr": 2.02,
        "formula": "C16H14O5",
        "id": "cpd14909",
        "inchikey": "PKQQPELXMZRYJY-GDBMZVCRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "2,7-Dihydroxy-4'-methoxyisoflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.46;1:20:7.74;1:21:11.70",
        "pkb": "1:10:-5.25;1:17:-4.62;1:19:-7.90;1:20:-6.68;1:21:-4.25",
        "smiles": "COc1ccc([C@@H]2C(=O)c3ccc(O)cc3O[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonyldaidzin",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonyldaidzin; malonyldaidzin",
            "KEGG: C16191",
            "MetaCyc: CPD-3425",
            "PlantCyc: CPD-3425",
            "SoyCyc: CPD-3425"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -342.32,
        "deltagerr": 3.02,
        "formula": "C24H21O12",
        "id": "cpd14910",
        "inchikey": "MTXMHWSVSZKYBT-ASDZUOGYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "Malonyldaidzin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.96;1:26:12.20;1:27:13.21;1:28:14.74;1:35:3.38",
        "pkb": "1:10:-5.68;1:12:-5.10;1:19:-6.00;1:21:-4.27;1:26:-3.95;1:27:-3.65;1:28:-3.68",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonylgenistin",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonylgenistin; malonylgenistin",
            "KEGG: C16192",
            "MetaCyc: CPD-3422",
            "PlantCyc: CPD-3422",
            "SoyCyc: CPD-3422"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -381.8,
        "deltagerr": 3.11,
        "formula": "C24H21O13",
        "id": "cpd14911",
        "inchikey": "FRAUJUKWSKMNJY-RSEYPYQYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.0,
        "name": "Malonylgenistin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.97;1:18:7.27;1:27:14.74;1:28:13.21;1:29:12.20;1:35:3.37",
        "pkb": "1:16:-6.00;1:18:-6.43;1:19:-5.39;1:21:-4.31;1:27:-3.68;1:28:-3.65;1:29:-3.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Naphthalenedisulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Naphthalenedisulfonic acid",
            "KEGG: C16193"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -204.07,
        "deltagerr": 2.59,
        "formula": "C10H6O6S2",
        "id": "cpd14912",
        "inchikey": "HEWDOWUUTBCVJP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "1,6-Naphthalenedisulfonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:-1.96;1:18:-2.74",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Naphthalenedisulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Naphthalenedisulfonic acid",
            "KEGG: C16194"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -204.07,
        "deltagerr": 2.59,
        "formula": "C10H6O6S2",
        "id": "cpd14913",
        "inchikey": "FITZJYAVATZPMJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "2,6-Naphthalenedisulfonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:-2.77;1:18:-1.97",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycitein 7-O-glucoside; Glycitin",
            "KEGG: C16195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -251.87,
        "deltagerr": 3.16,
        "formula": "C22H22O10",
        "id": "cpd14914",
        "inchikey": "OZBAVEKZGSOMOJ-MIUGBVLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Glycitin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:12.20;1:27:14.42;1:28:13.20;1:31:8.96;1:32:15.03",
        "pkb": "1:17:-4.90;1:19:-5.65;1:21:-4.21;1:26:-3.95;1:27:-3.68;1:28:-3.65;1:31:-6.00;1:32:-2.98",
        "smiles": "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydroxynaphthalene-6-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxynaphthalene-6-sulfonate",
            "KEGG: C16196"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -161.3,
        "deltagerr": 2.33,
        "formula": "C10H7O5S",
        "id": "cpd14915",
        "inchikey": "BMLXRHYQPFZFNY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "1,2-Dihydroxynaphthalene-6-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.99;1:15:-2.19;1:16:12.45",
        "pkb": "1:12:-6.42;1:16:-6.31",
        "smiles": "O=S(=O)([O-])c1ccc2c(O)c(O)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonylglycitin",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonylglycitin",
            "KEGG: C16197"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -367.15,
        "deltagerr": 3.17,
        "formula": "C25H23O13",
        "id": "cpd14916",
        "inchikey": "OWMHCYFEIJPHFB-GOZZSVHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "Malonylglycitin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:12.20;1:27:14.74;1:28:13.21;1:31:8.96;1:37:3.35",
        "pkb": "1:17:-4.90;1:19:-5.65;1:21:-4.21;1:26:-3.95;1:27:-3.68;1:28:-3.65;1:31:-6.00",
        "smiles": "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate",
            "KEGG: C16198"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -219.42,
        "deltagerr": 1.47,
        "formula": "C10H6O7S",
        "id": "cpd14917",
        "inchikey": "ZRICKMGOUHGYSD-IWQZZHSRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.24;1:14:-2.38;1:17:2.14",
        "pkb": "1:10:-6.59",
        "smiles": "O=C([O-])C(=O)/C=C\\c1cc(S(=O)(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Sulfosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Sulfosalicylate; 5-sulfosalicylate; Sulfosalicylic acid",
            "KEGG: C16199",
            "MetaCyc: CPD-18306"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -214.26,
        "deltagerr": 1.3,
        "formula": "C7H4O6S",
        "id": "cpd14918",
        "inchikey": "YCPXWRQRBFJBPZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "5-Sulfosalicylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.13;1:13:-2.81;1:14:2.62",
        "pkb": "1:9:-6.44",
        "smiles": "O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylboronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzeneboronic acid; Phenylboronic acid",
            "AlgaGEM: S_Phenylboronic_32_acid_c",
            "AraGEM: S_Phenylboronic_32_acid_c",
            "KEGG: C16200",
            "iRS1563: M_C16200_c",
            "iRS1597: C16200_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7BO2",
        "id": "cpd14919",
        "inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Phenylboronic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:8.76;1:9:11.05",
        "pkb": "1:8:-5.40;1:9:-5.40",
        "smiles": "OB(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthalene-1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthalenesulfonic acid; Naphthalene-1-sulfonate; naphthalenesulfonate",
            "KEGG: C16201",
            "MetaCyc: CPD-10424"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.34,
        "deltagerr": 2.25,
        "formula": "C10H7O3S",
        "id": "cpd14920",
        "inchikey": "PSZYNBSKGUBXEH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Naphthalene-1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:-1.77",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthalene-2-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Naphthalenesulfonic acid; Naphthalene-2-sulfonate",
            "KEGG: C16202"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.34,
        "deltagerr": 2.25,
        "formula": "C10H7O3S",
        "id": "cpd14921",
        "inchikey": "KVBGVZZKJNLNJU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Naphthalene-2-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:-1.81",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1,2-Anthracenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthracene cis-1,2-dihydrodiol; Anthracene-cis-1,2-dihydrodiol; cis-1,2-Anthracenediol; cis-1,2-Dihydroanthracene-1,2-diol; cis-anthracene dihydrodiol",
            "KEGG: C16203",
            "MetaCyc: CPD-8820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.81,
        "deltagerr": 3.15,
        "formula": "C14H12O2",
        "id": "cpd14922",
        "inchikey": "UJETWGFPSGKAAS-UONOGXRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "cis-1,2-Anthracenediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.17;1:16:14.70",
        "pkb": "1:15:-3.53;1:16:-3.37",
        "smiles": "O[C@H]1C=Cc2cc3ccccc3cc2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Anthracenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Anthracenediol",
            "KEGG: C16204",
            "iRS1563: M_C16204_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.31,
        "deltagerr": 3.01,
        "formula": "C14H10O2",
        "id": "cpd14923",
        "inchikey": "UTCOUOISVRSLSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "1,2-Anthracenediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.02;1:16:12.47",
        "pkb": "1:15:-6.41;1:16:-6.31",
        "smiles": "Oc1ccc2cc3ccccc3cc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthracene-9,10-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthracene-9,10-dihydrodiol",
            "AlgaGEM: S_Anthracene_45_9_44_10_45_dihydrodiol_c",
            "AraGEM: S_Anthracene_45_9_44_10_45_dihydrodiol_c",
            "KEGG: C16205",
            "iRS1563: M_C16205_c",
            "iRS1597: C16205_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.26,
        "deltagerr": 3.35,
        "formula": "C14H12O2",
        "id": "cpd14924",
        "inchikey": "WJPAOCLCEGUSMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Anthracene-9,10-dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.28;1:16:13.98",
        "pkb": "1:15:-3.42;1:16:-3.42",
        "smiles": "OC1c2ccccc2C(O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Anthracenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Anthracenediol; 9,10-Dihydroxyanthracene",
            "AlgaGEM: S_9_44_10_45_Dihydroxyanthracene_c",
            "AraGEM: S_9_44_10_45_Dihydroxyanthracene_c",
            "KEGG: C16206",
            "iRS1563: M_C16206_c",
            "iRS1597: C16206_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.31,
        "deltagerr": 3.01,
        "formula": "C14H10O2",
        "id": "cpd14925",
        "inchikey": "PCFMUWBCZZUMRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "9,10-Anthracenediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.94;1:16:10.77",
        "pkb": "1:15:-6.12;1:16:-6.12",
        "smiles": "Oc1c2ccccc2c(O)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Anthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Anthraquinone; 9,10-anthraquinone; Anthraquinone",
            "KEGG: C16207",
            "MetaCyc: CPD-10180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.18,
        "deltagerr": 3.34,
        "formula": "C14H8O2",
        "id": "cpd14926",
        "inchikey": "RZVHIXYEVGDQDX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "9,10-Anthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-7.32;1:16:-8.15",
        "smiles": "O=C1c2ccccc2C(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methoxy-2-hydroxyanthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methoxy-2-hydroxyanthracene",
            "KEGG: C16208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.63,
        "deltagerr": 3.0,
        "formula": "C15H12O2",
        "id": "cpd14927",
        "inchikey": "PXCNZFUIADLNGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "1-Methoxy-2-hydroxyanthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.76",
        "pkb": "1:15:-4.91;1:16:-5.12",
        "smiles": "COc1c(O)ccc2cc3ccccc3cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid",
            "KEGG: C16209"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -11.13,
        "deltagerr": 1.45,
        "formula": "C14H8O4",
        "id": "cpd14928",
        "inchikey": "BWVRZRDHGKPOON-AATRIKPKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.45;1:17:4.39",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/c1cc2ccccc2cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid",
            "KEGG: C16210",
            "iRS1563: M_C16210_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.55,
        "deltagerr": 1.56,
        "formula": "C14H9O4",
        "id": "cpd14929",
        "inchikey": "LVEQUEJWJRJCST-AATRIKPKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.64;1:17:3.06",
        "pkb": "1:11:-6.46",
        "smiles": "O=C([O-])C(=O)/C=C/c1cc2ccccc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-Benzocoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Benzocoumarin",
            "KEGG: C16211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.38,
        "deltagerr": 2.61,
        "formula": "C13H8O2",
        "id": "cpd14930",
        "inchikey": "JKOCGAMDKVAHCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "6,7-Benzocoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-6.94",
        "smiles": "O=c1ccc2cc3ccccc3cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-2-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-2-naphthoate",
            "KEGG: C16212"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.72,
        "deltagerr": 1.53,
        "formula": "C11H7O3",
        "id": "cpd14931",
        "inchikey": "ALKYHXVLJMQRLQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "3-Hydroxy-2-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.83;1:13:2.69",
        "pkb": "1:11:-6.31",
        "smiles": "O=C([O-])c1cc2ccccc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxynaphthalene",
            "KEGG: C16213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.62,
        "deltagerr": 1.84,
        "formula": "C10H8O2",
        "id": "cpd14932",
        "inchikey": "JRNGUTKWMSBIBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "2,3-Dihydroxynaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.10;1:12:12.53",
        "pkb": "1:11:-6.31;1:12:-6.31",
        "smiles": "Oc1cc2ccccc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate",
            "KEGG: C16214"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -90.88,
        "deltagerr": 4.8,
        "formula": "C11H6O5",
        "id": "cpd14933",
        "inchikey": "BAPSHYICOLNVCF-YMBWGVAGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.00;1:16:2.86",
        "pkb": "",
        "smiles": "O=C([O-])/C=c1/cccc/c1=C\\C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dihydrophthalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydrophthalic acid; Cyclohexa-3,5-diene-1,2-dicarboxylate",
            "KEGG: C16215"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -73.6,
        "deltagerr": 2.27,
        "formula": "C8H6O4",
        "id": "cpd14934",
        "inchikey": "OYUWHGGWLCJJNP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "1,2-Dihydrophthalic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.69;1:10:5.76",
        "pkb": "",
        "smiles": "O=C([O-])C1C=CC=CC1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3ohodcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketostearoyl-CoA; 3-Oxooctadecanoyl-CoA; 3-Oxostearoyl-CoA; 3-oxo-stearoyl-CoA; 3-oxoo-stearoyl-CoA; 3-oxooctadecanoyl-CoA; beta-Ketostearoyl-CoA",
            "BiGG: 3ohodcoa; 3oodcoa",
            "EcoCyc: CPD-10260",
            "KEGG: C16216",
            "MetaCyc: CPD-10260",
            "PoplarCyc: CPD-10260"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -152.87,
        "deltagerr": 2.58,
        "formula": "C39H64N7O18P3S",
        "id": "cpd14935",
        "inchikey": "LGOGWHDPDVAUNY-LFZQUHGESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1044.0,
        "name": "3-Oxostearoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.15;1:41:3.27;1:51:0.92;1:52:5.94;1:66:0.83",
        "pkb": "1:58:-1.06;1:60:4.89;1:62:-7.46",
        "smiles": "CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C18:0-3HYDROXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyoctadecanoyl-CoA; 3-Hydroxystearoyl-CoA; beta-Hydroxystearoyl-CoA",
            "AlgaGEM: S_3_45_Hydroxyoctadecanoyl_45_CoA_c",
            "AraGEM: S_3_45_Hydroxyoctadecanoyl_45_CoA_c",
            "BiGG: 3hodcoa",
            "KEGG: C16217",
            "iAbaylyiv4: C18:0-3HYDROXYCOA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -142.05,
        "deltagerr": 2.53,
        "formula": "C39H66N7O18P3S",
        "id": "cpd14936",
        "inchikey": "WZMAIEGYXCOYSH-FWBOWLIOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1046.0,
        "name": "3-Hydroxystearoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:3.27;1:48:12.61;1:51:0.92;1:52:5.94;1:66:0.83",
        "pkb": "1:48:-3.87;1:58:-1.06;1:60:4.89;1:62:-7.46",
        "smiles": "CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "od2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Octadecenoyl-CoA; (2E)-octadec-2-enoyl-CoA; (2E)-octadecenoyl-CoA; trans-2,3-dihydro-stearenoyl-CoA; trans-Octadec-2-enoyl-CoA; trans-octadec-2-enoyl-CoA",
            "AraCyc: CPD-10262",
            "BiGG: od2coa",
            "CornCyc: CPD-10262",
            "KEGG: C16218",
            "MetaCyc: CPD-10262"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -104.69,
        "deltagerr": 2.67,
        "formula": "C39H64N7O17P3S",
        "id": "cpd14937",
        "inchikey": "NBCCUIHOHUKBMK-ZDDAFBBHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1028.0,
        "name": "(2E)-Octadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:3.27;1:47:12.61;1:50:0.92;1:51:5.94;1:65:0.83",
        "pkb": "1:47:-3.87;1:57:-1.06;1:59:4.89;1:61:-7.46",
        "smiles": "CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3oxocdacp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketostearoyl-[acp]; 3-Oxooctadecanoyl-[acp]; 3-Oxooctadecanoyl-[acyl-carrier protein]; 3-Oxostearoyl-[acp]; 3-oxo-stearoyl-ACPs; 3-oxooctadecanoyl-acp; a 3-keto-octadecanoyl-[acp]; a 3-keto-octadecanoyl-[acyl-carrier protein]; a 3-keto-stearoyl-[acp]; a 3-keto-stearoyl-[acyl-carrier protein]; a 3-ketooctadecanoyl-[acp]; a 3-ketooctadecanoyl-[acyl-carrier protein]; a 3-ketostearoyl-[acp]; a 3-ketostearoyl-[acyl-carrier protein]; a 3-oxo-octadecanoyl-[acp]; a 3-oxo-octadecanoyl-[acyl-carrier protein]; a 3-oxo-stearoyl-[acp]; a 3-oxo-stearoyl-[acyl-carrier protein]; a 3-oxooctadecanoyl-[acp]; a 3-oxooctadecanoyl-[acyl-carrier protein]; a 3-oxostearoyl-[acp]; a 3-oxostearoyl-[acyl-carrier protein]; beta-Ketostearoyl-[acp]",
            "AraCyc: 3-oxo-stearoyl-ACPs",
            "BiGG: 3ooctdACP",
            "BrachyCyc: 3-oxo-stearoyl-ACPs",
            "KEGG: C16219",
            "MetaCyc: 3-oxo-stearoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H54N2O9PRS",
        "id": "cpd14938",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "3-Oxostearoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hc18acp",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxyoctadecanoyl-[acp]; (R)-3-Hydroxystearoyl-[acp]; (R)-3-Hydroxystearoyl-[acyl-carrier protein]; 3-Hydroxyoctadecanoyl-[acp]; 3-Hydroxystearoyl-[acp]; 3-hydroxyoctadecanoyl-acp",
            "AlgaGEM: S_3_45_Hydroxyoctadecanoyl_45__91_acp_93__c",
            "AraGEM: S_3_45_Hydroxyoctadecanoyl_45__91_acp_93__c",
            "BiGG: 3hoctaACP",
            "KEGG: C16220",
            "iAbaylyiv4: C18:0-3HYDROXYACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H35O2RS",
        "id": "cpd14939",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3-Hydroxystearoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.06",
        "pkb": "1:20:-5.76;1:21:-2.77",
        "smiles": "*SC(=O)C[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tocdeenacp",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Octadecenoyl-[acp]; Octadec-2-enoyl-ACPs; a (2E)-octadec-2-enoyl-[acp]; a trans-octadec-2-enoyl-[acp]; trans-2,3-stearoyl-[acp]; trans-Octadec-2-enoyl-[acp]; trans-octadec-2-enoyl-acp",
            "AraCyc: Octadec-2-enoyl-ACPs",
            "BiGG: toctd2eACP",
            "BrachyCyc: Octadec-2-enoyl-ACPs",
            "KEGG: C16221",
            "MetaCyc: Octadec-2-enoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H54N2O8PRS",
        "id": "cpd14940",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "(2E)-Octadecenoyl-[acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formononetin 7-O-glucoside-6''-O-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Formononetin 7-O-glucoside-6''-O-malonate",
            "KEGG: C16222"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.67,
        "deltagerr": 3.08,
        "formula": "C25H23O12",
        "id": "cpd14941",
        "inchikey": "RDTAGQKYPGLCBK-GOZZSVHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "Formononetin 7-O-glucoside-6''-O-malonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:14.74;1:29:13.21;1:30:12.20;1:36:3.38",
        "pkb": "1:10:-5.74;1:18:-4.75;1:20:-5.23;1:22:-4.16;1:28:-3.68;1:29:-3.65;1:30:-3.95",
        "smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Medicocarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Medicocarpin; (-)-medicarpin-3-O-glucoside; Medicarpin 3-O-glucoside",
            "AraCyc: CPD-4122",
            "CornCyc: CPD-4122",
            "KEGG: C16223",
            "MetaCyc: CPD-4122",
            "PlantCyc: CPD-4122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.09,
        "deltagerr": 4.35,
        "formula": "C22H24O9",
        "id": "cpd14942",
        "inchikey": "PVEMGMOWXQUWRD-NJAOXFEXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "(-)-Medicocarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.20;1:29:14.42;1:30:12.20;1:31:15.03",
        "pkb": "1:10:-4.96;1:11:-5.42;1:18:-4.57;1:26:-4.09;1:28:-3.68;1:29:-3.65;1:30:-3.95;1:31:-2.98",
        "smiles": "COc1ccc2c(c1)O[C@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medicarpin 3-O-glucoside-6'-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-medicarpin-3-O-glucoside-6''-malonate; Medicarpin 3-O-glucoside-6'-malonate",
            "KEGG: C16224",
            "MetaCyc: CPD-4123",
            "PlantCyc: CPD-4123"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -336.37,
        "deltagerr": 4.36,
        "formula": "C25H25O12",
        "id": "cpd14943",
        "inchikey": "BQAJKXKYTQTBDK-PCHDOLKHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.0,
        "name": "Medicarpin 3-O-glucoside-6'-malonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.21;1:29:14.74;1:30:12.20;1:35:3.40",
        "pkb": "1:10:-4.96;1:11:-5.42;1:18:-4.57;1:26:-4.09;1:28:-3.68;1:29:-3.65;1:30:-3.95",
        "smiles": "COc1ccc2c(c1)O[C@H]1c3ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Sophorol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Sophorol",
            "KEGG: C16227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.63,
        "deltagerr": 3.17,
        "formula": "C16H12O6",
        "id": "cpd14944",
        "inchikey": "FAPWSAQOVOBPCP-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(+)-Sophorol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.72;1:20:9.52;1:22:7.78",
        "pkb": "1:10:-4.51;1:17:-5.69;1:19:-5.05;1:20:-5.72;1:21:-7.85;1:22:-6.68",
        "smiles": "O=C1c2ccc(O)cc2OC[C@@H]1c1cc2c(cc1O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Sophorol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Sophorol; (-)-sophorol; (3R)-sophorol",
            "AraCyc: CPD-3630",
            "ChlamyCyc: CPD-3630",
            "CornCyc: CPD-3630",
            "KEGG: C16228",
            "MetaCyc: CPD-3630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.63,
        "deltagerr": 3.17,
        "formula": "C16H12O6",
        "id": "cpd14945",
        "inchikey": "FAPWSAQOVOBPCP-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(-)-Sophorol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.72;1:20:9.52;1:22:7.78",
        "pkb": "1:10:-4.51;1:17:-5.69;1:19:-5.05;1:20:-5.72;1:21:-7.85;1:22:-6.68",
        "smiles": "O=C1c2ccc(O)cc2OC[C@H]1c1cc2c(cc1O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Maackiain",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Maackiain; (+)-maackiain",
            "KEGG: C16229",
            "MetaCyc: CPD-4462",
            "PlantCyc: CPD-4462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.12,
        "deltagerr": 5.44,
        "formula": "C16H12O5",
        "id": "cpd14946",
        "inchikey": "HUKSJTUUSUGIDC-BDJLRTHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "(+)-Maackiain",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.42",
        "pkb": "1:10:-4.35;1:11:-4.82;1:18:-5.24;1:20:-5.79;1:21:-5.72",
        "smiles": "Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-6a-Hydroxymaackiain",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-6a-Hydroxymaackiain; (+)-6a-hydroxymaackiain; 3,6a-dihydroxy-8,9-methylenedioxypterocarpan",
            "KEGG: C16230",
            "MetaCyc: CPD-3942",
            "PlantCyc: CPD-3942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.11,
        "deltagerr": 6.08,
        "formula": "C16H12O6",
        "id": "cpd14947",
        "inchikey": "GLMPLZUBQDAZEN-CVEARBPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(+)-6a-Hydroxymaackiain",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:12.01;1:22:9.41",
        "pkb": "1:10:-4.37;1:11:-4.84;1:18:-5.25;1:20:-5.80;1:21:-4.12;1:22:-5.72",
        "smiles": "Oc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Maackiain-3-O-glucosyl-6''-O-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Maackiain-3-O-glucosyl-6''-O-malonate",
            "KEGG: C16231",
            "iRS1563: M_C16231_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -377.88,
        "deltagerr": 6.21,
        "formula": "C25H23O13",
        "id": "cpd14948",
        "inchikey": "ZHXRWFOBROFZAC-LVYGOKBNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "(-)-Maackiain-3-O-glucosyl-6''-O-malonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:13.21;1:30:14.74;1:31:12.20;1:37:3.40",
        "pkb": "1:10:-4.66;1:11:-5.09;1:21:-5.61;1:23:-4.12;1:29:-3.68;1:30:-3.65;1:31:-3.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7,4'-Trihydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7,4'-Trihydroxyflavanone; 6,7,4'-trihydroxyflavanone",
            "AraCyc: CPD-6996",
            "CornCyc: CPD-6996",
            "KEGG: C16232",
            "MetaCyc: CPD-6996",
            "PlantCyc: CPD-6996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.55,
        "deltagerr": 2.69,
        "formula": "C15H12O5",
        "id": "cpd14949",
        "inchikey": "UABMFOBSIHSWFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "6,7,4'-Trihydroxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.03;1:17:9.48;1:19:7.88;1:20:12.26",
        "pkb": "1:10:-4.93;1:17:-5.96;1:18:-7.74;1:19:-7.02;1:20:-6.26",
        "smiles": "O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6,7,4'-Tetrahydroxyisoflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,7,4'-Tetrahydroxyisoflavanone; 2,6,7,4'-tetrahydroxyisoflavanone",
            "KEGG: C16233",
            "MetaCyc: CPD-6997",
            "PlantCyc: CPD-6997",
            "RiceCyc: CPD-6997",
            "SorghumCyc: CPD-6997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.05,
        "deltagerr": 2.69,
        "formula": "C15H12O6",
        "id": "cpd14950",
        "inchikey": "CHAPEFQUHPSDAL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "2,6,7,4'-Tetrahydroxyisoflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.18;1:11:11.62;1:13:7.82;1:14:12.35;1:21:9.50",
        "pkb": "1:10:-5.03;1:11:-4.24;1:12:-7.92;1:13:-7.02;1:14:-6.27;1:21:-5.96",
        "smiles": "O=C1c2cc(O)c(O)cc2OC(O)C1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Nitrobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitrobenzoic acid; 2-nitrobenzoate; 2-nitrobenzoic acid; o-Nitrobenzoate; o-nitrobenzoate; o-nitrobenzoic acid",
            "KEGG: C16234",
            "MetaCyc: CPD-9168"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO4",
        "id": "cpd14951",
        "inchikey": "SLAMLWHELXOEJZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "o-Nitrobenzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:1.18",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Hydroxylaminobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxylaminobenzoic acid; 2-hydroxylaminobenzoate; 2-hydroxylaminobenzoic acid; o-Hydroxylaminobenzoate; o-hydroxylaminobenzoate; o-hydroxylaminobenzoic acid",
            "KEGG: C16235",
            "MetaCyc: CPD-9169",
            "iRS1563: M_C16235_c",
            "iRS1597: C16235_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.03,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd14952",
        "inchikey": "JKRIWPXSEMPTNP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "o-Hydroxylaminobenzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.74;1:10:14.51;1:11:19.86",
        "pkb": "1:10:2.84;1:11:-2.89",
        "smiles": "O=C([O-])c1ccccc1NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N6-(octanoyl)lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N6-(octanoyl)lysine",
            "AlgaGEM: S_Protein_32_N6_45__40_octanoyl_41_lysine_c",
            "AraGEM: S_Protein_32_N6_45__40_octanoyl_41_lysine_c",
            "KEGG: C16236",
            "iRS1563: M_C16236_c",
            "iRS1597: C16236_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NOR",
        "id": "cpd14953",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Protein N6-(octanoyl)lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.82",
        "pkb": "1:8:-3.16",
        "smiles": "*NC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N6-(lipoyl)lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N6-(lipoyl)lysine",
            "AlgaGEM: S_Protein_32_N6_45__40_lipoyl_41_lysine_c",
            "AraGEM: S_Protein_32_N6_45__40_lipoyl_41_lysine_c",
            "KEGG: C16237",
            "iRS1563: M_C16237_c",
            "iRS1597: C16237_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NORS2",
        "id": "cpd14954",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Protein N6-(lipoyl)lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.59",
        "pkb": "1:12:-3.16",
        "smiles": "*NC(=O)CCCCC1CCSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lipoyl-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: (lipoyl)adenylate; Lipoyl-AMP; lipoyl-AMP; lipoyl-adenylate",
            "BiGG: lipoamp",
            "ChlamyCyc: LIPOYL-AMP",
            "EcoCyc: LIPOYL-AMP",
            "KEGG: C16238",
            "MetaCyc: LIPOYL-AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -268.03,
        "deltagerr": 3.49,
        "formula": "C18H25N5O8PS2",
        "id": "cpd14955",
        "inchikey": "QWEGOCJRZOKSOE-ADUAKINBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "Lipoyl-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.54;1:31:0.83;1:33:13.98;1:34:12.46",
        "pkb": "1:17:-7.80;1:18:-5.00;1:20:-1.06;1:25:3.94;1:26:-6.38;1:33:-3.67;1:34:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LIPOYL-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipoyl-ACP; Lipoyl-ACPs; Lipoyl-[acp]; Lipoyl-[acyl carrier protein]; a lipoyl-[acp]; a lipoyl-[acyl-carrier-protein]",
            "AlgaGEM: S_Lipoyl_45__91_acp_93__c",
            "AraGEM: S_Lipoyl_45__91_acp_93__c",
            "EcoCyc: Lipoyl-ACPs",
            "KEGG: C16239",
            "MetaCyc: Lipoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13ORS3",
        "id": "cpd14956",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Lipoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Apoprotein",
            "AlgaGEM: S_Apoprotein_c",
            "AraGEM: S_Apoprotein_c",
            "KEGG: C16240",
            "iRS1563: M_C16240_c",
            "iRS1597: C16240_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd14957",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "Apoprotein",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Lipoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-(+)-Lipoate; (R)-Lipoic acid; (R)-lipoate; 1,2-Dithiolane-3R-pentanoic acid; 1,2-dithiolane-3-pentanoic acid; 5-(1,2-dithiolan-3-yl)-pentanoate; 6,8-thioctate; 6,8-thioctic acid; DL-thioctate; DL-thioctic acid; R-(+)-Lipoic acid; alpha-liponic acid; lipoic acid",
            "AraCyc: LIPOIC-ACID",
            "ChlamyCyc: LIPOIC-ACID",
            "CornCyc: LIPOIC-ACID",
            "KEGG: C16241",
            "MetaCyc: LIPOIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 64.69,
        "deltagerr": 1.75,
        "formula": "C8H13O2S2",
        "id": "cpd14958",
        "inchikey": "AGBQKNBQESQNJD-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "(R)-Lipoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.52",
        "pkb": "",
        "smiles": "O=C([O-])CCCC[C@@H]1CCSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobalt-precorrin 5B",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 5B; cobalt-precorrin-5B",
            "BiGG: codscl5b",
            "KEGG: C16243",
            "MetaCyc: CPD-9047",
            "iMA945: copre5b"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H43CoN4O16",
        "id": "cpd14960",
        "inchikey": "XHLLHKIBBMZXKO-NXQAVURYSA-E",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 931.0,
        "name": "Cobalt-precorrin 5B",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.28;1:23:3.40;1:31:4.07;1:43:4.90;1:49:3.86;1:55:4.53;1:57:3.65;1:60:3.03",
        "pkb": "",
        "smiles": "C[C@@]1(CC(=O)[O-])C2=[NH+]C(=C1CCC(=O)[O-])C[C@@]1(C)C(CC(=O)[O-])=C(CCC(=O)[O-])/C3=C/C4=N/C(=C5\\N([Co]N31)/C(=C\\2)[C@@H](CCC(=O)[O-])[C@]5(C)CC(=O)[O-])[C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobalt-precorrin 7",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 7; cobalt-precorrin-7",
            "BiGG: codscl7",
            "KEGG: C16244",
            "MetaCyc: CPD-9048",
            "iMA945: copre7"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H51CoN4O14",
        "id": "cpd14961",
        "inchikey": "GPKQHTAVLDBECX-HDPLZVLRSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.0,
        "name": "Cobalt-precorrin 7",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.53;1:23:3.52;1:31:4.26;1:43:3.79;1:49:3.14;1:54:4.03;1:57:4.90",
        "pkb": "1:13:9.00",
        "smiles": "CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]1)/C=C1/[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])N1[Co+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dibromo-4-hydroxybenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dibromo-4-hydroxybenzamide",
            "KEGG: C16246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.32,
        "deltagerr": 3.18,
        "formula": "C7H4Br2NO2",
        "id": "cpd14962",
        "inchikey": "GJLXTZOZEHWWTD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "3,5-Dibromo-4-hydroxybenzamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.90;1:12:5.80",
        "pkb": "1:8:-0.34;1:12:-7.88",
        "smiles": "NC(=O)c1cc(Br)c([O-])c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dibromophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dibromophenol",
            "KEGG: C16247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 5.93,
        "deltagerr": 3.19,
        "formula": "C6H3Br2O",
        "id": "cpd14963",
        "inchikey": "SSIZLKDLDKIHEV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "2,6-Dibromophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:6.79",
        "pkb": "1:9:-7.40",
        "smiles": "[O-]c1c(Br)cccc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dibromohydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dibromohydroquinone",
            "AraGEM: S_2_44_6_45_Dibromohydroquinone_c",
            "KEGG: C16248",
            "iRS1563: M_C16248_c",
            "iRS1597: C16248_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.65,
        "deltagerr": 2.36,
        "formula": "C6H4Br2O2",
        "id": "cpd14964",
        "inchikey": "IELUPRVYGHTVHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "2,6-Dibromohydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.23;1:10:10.00",
        "pkb": "1:9:-7.32;1:10:-6.55",
        "smiles": "Oc1cc(Br)c(O)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Bromomaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Bromomaleylacetate",
            "KEGG: C16249"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3BrO5",
        "id": "cpd14965",
        "inchikey": "BUEHDPHFFMWTBP-DAFODLJHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "2-Bromomaleylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:15.39;1:9:2.95;1:11:1.20",
        "pkb": "1:4:-8.01",
        "smiles": "O=C([O-])CC(=O)/C=C(/Br)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MTIC",
        "abstract_compound": null,
        "aliases": [
            "Name: MTIC",
            "KEGG: C16250"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 37.1,
        "deltagerr": 6.47,
        "formula": "C5H7N6O",
        "id": "cpd14966",
        "inchikey": "PYRVBPGVQLQHPE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "MTIC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:6.65;1:8:13.98;1:11:19.94",
        "pkb": "1:3:1.72;1:6:-2.08;1:7:-2.40;1:10:-5.30;1:11:-8.69",
        "smiles": "CN/N=N/c1[n-]cnc1C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-epi-6-Deoxocathasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-epi-6-Deoxocathasterone; 3-epi-6-deoxocathasterone",
            "AraCyc: CPD-12493",
            "CornCyc: CPD-12493",
            "KEGG: C16251",
            "MaizeCyc: CPD-12493",
            "MetaCyc: CPD-12493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.04,
        "deltagerr": 7.24,
        "formula": "C28H50O2",
        "id": "cpd14967",
        "inchikey": "ZHZKWZJLUNXOSN-LOCIZFEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "3-epi-6-Deoxocathasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:19.84;1:29:18.30",
        "pkb": "1:28:-0.60;1:29:-1.44",
        "smiles": "CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R,23R)-22,23-Dihydroxycampesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R)-22,23-Dihydroxycampesterol; (22R,23R)-22,23-dihydroxycampesterol",
            "AraCyc: CPD-12495",
            "CornCyc: CPD-12495",
            "KEGG: C16252",
            "MaizeCyc: CPD-12495",
            "MetaCyc: CPD-12495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.7,
        "deltagerr": 6.95,
        "formula": "C28H48O3",
        "id": "cpd14968",
        "inchikey": "UJGZOSZMMQGHPD-GTYSVAQVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "(22R,23R)-22,23-Dihydroxycampesterol",
        "notes": [
            "GC"
        ],
        "pka": "1:28:13.66;1:29:18.20;1:31:15.08",
        "pkb": "1:28:-3.26;1:29:-1.40;1:31:-3.25",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R,23R)-22,23-Dihydroxy-campest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R)-22,23-Dihydroxy-campest-4-en-3-one; (22R,23R)-22,23-dihydroxy-campest-4-en-3-one",
            "AraCyc: CPD-12496",
            "CornCyc: CPD-12496",
            "KEGG: C16253",
            "MaizeCyc: CPD-12496",
            "MetaCyc: CPD-12496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.69,
        "deltagerr": 6.95,
        "formula": "C28H46O3",
        "id": "cpd14969",
        "inchikey": "PCLHVGYGQYOJEF-YPODHHRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "(22R,23R)-22,23-Dihydroxy-campest-4-en-3-one",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.52;1:28:13.66;1:31:15.08",
        "pkb": "1:28:-3.26;1:29:-4.82;1:31:-3.25",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-Cinnamoyl-CoA",
        "abstract_compound": null,
        "aliases": null,
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H39N7O17P3S",
        "id": "cpd14972",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 894.0,
        "name": "(E)-Cinnamoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(R)-Phenyllactyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-(phenyl)lactoyl-CoA; (R)-Phenyllactyl-CoA; (R)-phenyllactyl-CoA",
            "KEGG: C16257",
            "MetaCyc: CPD-5922"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -384.37,
        "deltagerr": 2.02,
        "formula": "C30H40N7O18P3S",
        "id": "cpd14973",
        "inchikey": "FKMUDVUPQINOSF-NHZRKUKBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "(R)-Phenyllactyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:3.27;1:39:12.61;1:42:0.92;1:43:5.94;1:57:0.83",
        "pkb": "1:39:-3.87;1:49:-1.06;1:51:4.89;1:53:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petromyzonol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-alpha-cholan-3-alpha,7-alpha,12-alpha,24 tetrol; 5alpha-Cholan-3alpha,7alpha,12alpha,24-tetrol; Petromyzonol",
            "KEGG: C16258",
            "MetaCyc: CPD-7261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -122.77,
        "deltagerr": 7.11,
        "formula": "C24H42O4",
        "id": "cpd14974",
        "inchikey": "BMSROUVLRAQRBY-JLIFGLSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Petromyzonol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:28:16.79",
        "pkb": "1:10:-0.73;1:19:-0.16;1:26:-1.47;1:28:-2.02",
        "smiles": "C[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petromyzonol 24-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-alpha-cholan-3-alpha,7 alpha,12-alpha-triol 24-sulfate; 5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate; Petromyzonol 24-sulfate",
            "KEGG: C16259",
            "MetaCyc: CPD-7262"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -237.27,
        "deltagerr": 7.14,
        "formula": "C24H41O7S",
        "id": "cpd14975",
        "inchikey": "BKZKSSHAWFCVDU-JLIFGLSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "Petromyzonol 24-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.30;1:30:-1.75",
        "pkb": "1:10:-0.68;1:19:-0.14;1:26:-1.23",
        "smiles": "C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scymnol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-beta-scymnol; 5beta-Cholestane-3alpha,7alpha,12alpha,24,26,27-hexol; 5beta-Scymnol; Scymnol",
            "KEGG: C16260",
            "MetaCyc: 5-BETA-SCYMNOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.99,
        "deltagerr": 7.15,
        "formula": "C27H48O6",
        "id": "cpd14976",
        "inchikey": "DIPHJTHZUWDJIK-JPLAUYQNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Scymnol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.30;1:29:14.60;1:32:15.26;1:33:15.88",
        "pkb": "1:18:-1.47;1:19:-0.73;1:20:-0.16;1:29:-2.88;1:32:-2.66;1:33:-2.66",
        "smiles": "C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Scymnol sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-beta-scymnol sulfate; 5beta-Scymnol sulfate",
            "KEGG: C16261",
            "MetaCyc: 5-BETA-SCYMNOL-SULFATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -308.49,
        "deltagerr": 7.18,
        "formula": "C27H47O9S",
        "id": "cpd14977",
        "inchikey": "JKUSPYUETNXNRO-JWBDLDPOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "5beta-Scymnol sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.30;1:29:14.69;1:32:15.53;1:37:-1.82",
        "pkb": "1:18:-1.27;1:19:-0.69;1:20:-0.14;1:29:-2.89;1:32:-2.66",
        "smiles": "C[C@H](CC[C@@H](O)C(CO)COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydro-1,1a-dihydroxy-9-fluorenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,10-dihydro-1,10-dihydroxyfluoren-9-one; 1-Hydro-1,1a-dihydroxy-9-fluorenone",
            "AraCyc: 110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE",
            "CornCyc: 110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE",
            "KEGG: C16262",
            "MetaCyc: 110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.94,
        "deltagerr": 3.78,
        "formula": "C13H10O3",
        "id": "cpd14978",
        "inchikey": "CZWUUOGKBHOBEC-YPMHNXCESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "1-Hydro-1,1a-dihydroxy-9-fluorenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:11.31;1:16:14.14",
        "pkb": "1:14:-8.22;1:15:-4.41;1:16:-3.52",
        "smiles": "O=C1c2ccccc2C2=CC=C[C@@H](O)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxy-2'-carboxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxy-2'-carboxybiphenyl; 3-2-carboxyphenylcatechol; CPC",
            "AraCyc: 3-2-CARBOXYPHENYLCATECHOL",
            "CornCyc: 3-2-CARBOXYPHENYLCATECHOL",
            "KEGG: C16263",
            "MetaCyc: 3-2-CARBOXYPHENYLCATECHOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.12,
        "deltagerr": 1.32,
        "formula": "C13H9O4",
        "id": "cpd14979",
        "inchikey": "ZEPICJFODWLEJX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "2,3-Dihydroxy-2'-carboxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.14;1:14:12.54;1:17:3.59",
        "pkb": "1:13:-6.40;1:14:-6.31",
        "smiles": "O=C([O-])c1ccccc1-c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate",
            "KEGG: C16264"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -85.68,
        "deltagerr": 1.03,
        "formula": "C13H8O6",
        "id": "cpd14980",
        "inchikey": "LROHOEZLJWAKQY-TZFLZTJBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:4.10;1:16:11.48;1:19:2.70",
        "pkb": "1:8:-7.41;1:16:-6.29",
        "smiles": "O=C([O-])/C(O)=C\\C=C/C(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylgalactosamine 4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylgalactosamine 4-sulfate",
            "KEGG: C16265"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.13,
        "deltagerr": 1.75,
        "formula": "C8H14NO9S",
        "id": "cpd14981",
        "inchikey": "WHCJUIFHMJFEFZ-IYWGXSQHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetylgalactosamine 4-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.84;1:6:13.53;1:8:11.46;1:15:14.63;1:17:-2.03",
        "pkb": "1:6:-3.55;1:7:-4.54;1:8:-4.23;1:13:-1.39;1:15:-2.98",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-2-hydroxymuconic semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chloro-2-hydroxymuconic semialdehyde",
            "KEGG: C16266"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.3,
        "deltagerr": 1.22,
        "formula": "C6H4ClO4",
        "id": "cpd14982",
        "inchikey": "JLQFJRRWDWBGRV-OIFXTYEKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "3-Chloro-2-hydroxymuconic semialdehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.87;1:9:2.84",
        "pkb": "1:1:-5.55;1:8:-6.85",
        "smiles": "O=C/C=C\\C(Cl)=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopropanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopropanecarboxylate",
            "KEGG: C16267"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -33.95,
        "deltagerr": 1.57,
        "formula": "C4H5O2",
        "id": "cpd14983",
        "inchikey": "YMGUBTXCNDTFJI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.0,
        "name": "Cyclopropanecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.42",
        "pkb": "",
        "smiles": "O=C([O-])C1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopropanecarboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopropanecarboxyl-CoA",
            "KEGG: C16268"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -756.58,
        "deltagerr": 3.94,
        "formula": "C25H36N7O17P3S",
        "id": "cpd14984",
        "inchikey": "NCSHVCWGZZSPQT-NDZSKPAWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "Cyclopropanecarboxyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:26:3.27;1:33:12.61;1:36:0.92;1:37:5.94;1:51:0.83",
        "pkb": "1:33:-3.87;1:43:-1.06;1:45:4.89;1:47:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epi-Isozizaene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-epi-Isozizaene; (+)-epi-isozizaene; epi-Isozizaene",
            "KEGG: C16269",
            "MetaCyc: CPD-9959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd14985",
        "inchikey": "CYLSPJUZBPWJGC-ITDIGPHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "epi-Isozizaene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2CC[C@H](C)[C@]23CC[C@@H](C3)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodopinal",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodopinal",
            "KEGG: C16270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 754.9,
        "deltagerr": 5.13,
        "formula": "C40H56O2",
        "id": "cpd14986",
        "inchikey": "GOJQFVQXKNNAAY-XQHLYSSHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "Rhodopinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:18.61",
        "pkb": "1:16:-1.22;1:42:-4.37",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C=O)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodopinal glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodopinal glucoside",
            "KEGG: C16271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.74,
        "deltagerr": 6.78,
        "formula": "C46H66O7",
        "id": "cpd14987",
        "inchikey": "KMCAYUSNEOYNIP-GFHGTIOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 730.0,
        "name": "Rhodopinal glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:50:14.42;1:51:13.20;1:52:12.21;1:53:15.03",
        "pkb": "1:2:-5.05;1:46:-3.90;1:48:-4.45;1:50:-3.68;1:51:-3.65;1:52:-3.95;1:53:-2.98",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C=O)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-5-oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-5-oxohexanoate; 3-hydroxy-5-oxohexanoate",
            "KEGG: C16272",
            "MetaCyc: CPD-19",
            "RiceCyc: CPD-19",
            "SorghumCyc: CPD-19"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.95,
        "deltagerr": 0.28,
        "formula": "C6H9O4",
        "id": "cpd14988",
        "inchikey": "APWDZEIBFNZVND-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "3-Hydroxy-5-oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.57;1:7:4.18;1:9:15.11",
        "pkb": "1:9:-2.88;1:10:-7.33",
        "smiles": "CC(=O)CC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-5-oxohexanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-5-oxohexanoyl-CoA; 3-hydroxy-5- oxohexanoyl-CoA",
            "AlgaGEM: S_3_45_Hydroxy_45_5_45_oxohexanoyl_45_CoA_c",
            "KEGG: C16273",
            "MetaCyc: CPD-20",
            "RiceCyc: CPD-20",
            "SorghumCyc: CPD-20"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -847.41,
        "deltagerr": 3.62,
        "formula": "C27H40N7O19P3S",
        "id": "cpd14989",
        "inchikey": "LTOOEXBCTAXFSU-SZRPWBOJSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.0,
        "name": "3-Hydroxy-5-oxohexanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:30:3.27;1:37:12.61;1:40:0.92;1:41:5.94;1:55:0.83",
        "pkb": "1:37:-3.87;1:47:-1.06;1:49:4.89;1:51:-7.46",
        "smiles": "CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,2'S)-Oscillol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,2'S)-Oscillol",
            "KEGG: C16274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 686.08,
        "deltagerr": 5.16,
        "formula": "C40H56O4",
        "id": "cpd14990",
        "inchikey": "FREWEFHGNSZGSU-WICQBGSZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "(2S,2'S)-Oscillol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:14.90;1:40:15.48;1:43:13.24;1:44:13.82",
        "pkb": "1:33:-3.12;1:40:-3.12;1:43:-3.40;1:44:-3.40",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside)",
            "KEGG: C16275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 636.46,
        "deltagerr": 5.74,
        "formula": "C52H76O12",
        "id": "cpd14991",
        "inchikey": "ZYYNEJWFGGVJQZ-ASFDWNNCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.0,
        "name": "(2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.00;1:15:13.96;1:16:11.92;1:49:15.18;1:56:14.34;1:62:13.45;1:63:14.72;1:64:12.44",
        "pkb": "1:14:-3.61;1:15:-3.68;1:16:-3.95;1:49:-3.12;1:56:-3.12;1:62:-3.61;1:63:-3.68;1:64:-3.95",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epsilon-Carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: epsilon,epsilon-carotene; epsilon-Carotene; epsilon-carotene",
            "AraCyc: CPD-7414",
            "BiGG: ecaro",
            "ChlamyCyc: CPD-7414",
            "KEGG: C16276",
            "MetaCyc: CPD-7414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 247.68,
        "deltagerr": 5.47,
        "formula": "C40H56",
        "id": "cpd14992",
        "inchikey": "QABFXOMOOYWZLZ-GDBZIMIPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "epsilon-Carotene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R.g.-Keto I",
        "abstract_compound": null,
        "aliases": [
            "Name: R.g.-Keto I",
            "KEGG: C16277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 787.25,
        "deltagerr": 5.38,
        "formula": "C41H58O2",
        "id": "cpd14993",
        "inchikey": "KAWQESUNKWSPBA-NMWBISKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "R.g.-Keto I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-4.01;1:43:-4.74",
        "smiles": "COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R.g.-Keto III",
        "abstract_compound": null,
        "aliases": [
            "Name: R.g.-Keto III",
            "KEGG: C16278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 733.91,
        "deltagerr": 5.52,
        "formula": "C42H60O4",
        "id": "cpd14994",
        "inchikey": "YYCQFETXOGJFMD-IDPZBRFSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.0,
        "name": "R.g.-Keto III",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.73",
        "pkb": "1:33:-3.71;1:40:-4.58;1:43:-4.18;1:46:-5.04",
        "smiles": "COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)CCC(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiothece-474",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiothece-474; thiothece-474",
            "KEGG: C16279",
            "MetaCyc: CPD-17302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 752.71,
        "deltagerr": 5.0,
        "formula": "C41H58O2",
        "id": "cpd14995",
        "inchikey": "VOXGPKABGLVWPB-XBIRMVLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Thiothece-474",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-4.74;1:41:-4.01",
        "smiles": "COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Okenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-methoxy-1',2'-dihydro-chi,psi-caroten-4'-one; Okenone; okenone",
            "KEGG: C16280",
            "MetaCyc: CPD-17304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 733.77,
        "deltagerr": 4.95,
        "formula": "C41H54O2",
        "id": "cpd14996",
        "inchikey": "FSQZIFSGNDUYRQ-TYKRLFMMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Okenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:36:-4.74;1:38:-4.01",
        "smiles": "COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiobenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiobenzamide; thiobenzamide",
            "KEGG: C16281",
            "MetaCyc: CPD-19995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NS",
        "id": "cpd14997",
        "inchikey": "QIOZLISABUUKJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Thiobenzamide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.66",
        "pkb": "",
        "smiles": "NC(=S)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Caloxanthin; caloxanthin",
            "KEGG: C16282",
            "MetaCyc: CPD-15032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 650.06,
        "deltagerr": 5.08,
        "formula": "C40H56O3",
        "id": "cpd14998",
        "inchikey": "PKHJWTKRKQNNJE-RJLXQHJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Caloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.91;1:38:15.09;1:43:13.56",
        "pkb": "1:11:-1.09;1:38:-3.19;1:43:-3.37",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiobenzamide S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiobenzamide S-oxide",
            "KEGG: C16283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NOS",
        "id": "cpd14999",
        "inchikey": "GZEKDPVRFJUKQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Thiobenzamide S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:8.11",
        "pkb": "1:9:-1.96",
        "smiles": "NC(=S=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nostoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,2'R,3'R)-beta,beta-carotene-2,3,2',3'-tetrol; Nostoxanthin; nostoxanthin",
            "KEGG: C16284",
            "MetaCyc: CPD-15033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 609.58,
        "deltagerr": 5.03,
        "formula": "C40H56O4",
        "id": "cpd15000",
        "inchikey": "JVPASJUYZJKFHY-HWFHZMFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "Nostoxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.83;1:38:15.39;1:43:13.25;1:44:14.81",
        "pkb": "1:11:-3.19;1:38:-3.19;1:43:-3.37;1:44:-3.37",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiobenzamide S,S-dioxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiobenzamide S,S-dioxide",
            "KEGG: C16285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO2S",
        "id": "cpd15001",
        "inchikey": "ORSHHVSNTCGXQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Thiobenzamide S,S-dioxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:-2.00",
        "pkb": "1:9:8.17",
        "smiles": "[NH2+]=C(c1ccccc1)S(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geosmin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Geosmin; (-)-geosmin; 4,8alpha-dimethyl-octahydro-naphthalen-4alpha-ol; Geosmin; trans-1,10-Dimethyl-trans-9-decalol",
            "KEGG: C16286",
            "MetaCyc: CPD-10158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.48,
        "deltagerr": 6.31,
        "formula": "C12H22O",
        "id": "cpd15002",
        "inchikey": "JLPUXFOGCDVKGO-TUAOUCFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Geosmin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-0.00",
        "smiles": "C[C@H]1CCC[C@@]2(C)CCCC[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Thevetose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Thevetose",
            "KEGG: C16287"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 0.46,
        "formula": "C7H14O5",
        "id": "cpd15003",
        "inchikey": "OEKPKBBXXDGXNB-QTSLKERKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "D-Thevetose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.91;1:8:13.61;1:11:11.31",
        "pkb": "1:4:-3.95;1:6:-3.62;1:8:-3.95;1:9:-4.59;1:11:-4.39",
        "smiles": "CO[C@@H]1[C@@H](O)C(O)O[C@H](C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-O-3'',6''-O-dimalonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-3'',6''-O-dimalonylglucoside; pelargonidin 3-O-(3\",6\"-O-dimalonyl-beta-glucopyranoside",
            "KEGG: C16288",
            "MetaCyc: CPD-16544"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15004",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.0,
        "name": "Pelargonidin 3-O-3'',6''-O-dimalonylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:6.40;1:18:7.54;1:20:8.45;1:29:12.25;1:30:13.20;1:35:3.00;1:43:3.60",
        "pkb": "1:17:-5.97;1:18:-5.87;1:20:-5.58;1:26:-4.40;1:29:-3.97;1:30:-3.66",
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    },
    {
        "abbreviation": "Cyanidin 3-O-3'',6''-O-dimalonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-3'',6''-O-dimalonylglucoside",
            "KEGG: C16289"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15005",
        "inchikey": "CXGHPQSURHQOBH-MQWSOPDOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.0,
        "name": "Cyanidin 3-O-3'',6''-O-dimalonylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:6.39;1:18:7.46;1:20:8.14;1:21:11.53;1:30:12.33;1:31:13.21;1:36:2.99;1:44:3.60",
        "pkb": "1:17:-5.97;1:18:-5.87;1:20:-6.39;1:21:-6.34;1:30:-3.97;1:31:-3.66",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](OC(=O)CC(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-O-3'',6''-O-dimalonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-3'',6''-O-dimalonylglucoside; delphinidin 3-O-(3\",6\"-O-dimalonyl-beta-glucopyranoside)",
            "KEGG: C16290",
            "MetaCyc: CPD-16543"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15006",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.0,
        "name": "Delphinidin 3-O-3'',6''-O-dimalonylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:6.37;1:18:7.29;1:20:7.88;1:21:10.76;1:30:13.26;1:36:2.99;1:44:3.60;1:45:12.28",
        "pkb": "1:17:-5.97;1:18:-5.87;1:20:-6.71;1:21:-6.05;1:30:-3.97;1:45:-6.05",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)CC(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydro-beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydro-beta-carotene; 7,8-dihydro-beta-carotene",
            "AraGEM: S_7_44_8_45_Dihydro_45_beta_45_carotene_c",
            "KEGG: C16291",
            "MetaCyc: CPD-20647",
            "iRS1563: M_C16291_c",
            "iRS1597: C16291_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 772.5,
        "deltagerr": 5.23,
        "formula": "C40H58",
        "id": "cpd15007",
        "inchikey": "ZWHNFQQCBBBUHX-RQJQFHIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "7,8-Dihydro-beta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CCC2=C(C)CCCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
            "KEGG: C16292"
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        "charge": 0,
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        "deltagerr": 10000000.0,
        "formula": "C42H46O22",
        "id": "cpd15008",
        "inchikey": "XSOXQXPLSCSJPY-DHHQULHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "notes": [
            "GC",
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        "pka": "1:12:6.65;1:19:7.98;1:31:12.37;1:39:11.97;1:51:13.91;1:52:12.81;1:63:9.41;1:64:11.42",
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        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside; peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
            "KEGG: C16293",
            "PlantCyc: CPD-10504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15009",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:6.66;1:19:8.36;1:31:11.82;1:41:12.29;1:43:14.20;1:53:13.63;1:54:12.74;1:65:9.44",
        "pkb": "1:12:-5.92;1:19:-5.20;1:31:-3.95;1:41:-3.95;1:43:-3.68;1:53:-3.69;1:54:-3.95;1:65:-5.95",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
            "KEGG: C16294"
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        "id": "cpd15010",
        "inchikey": "YLRJRFOZRJMCAN-HELXGBBCSA-N",
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        "linked_compound": null,
        "mass": 916.0,
        "name": "Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "notes": [
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        "pka": "1:12:6.61;1:19:7.58;1:31:13.35;1:32:10.77;1:33:11.89;1:41:12.33;1:54:12.74;1:65:9.39",
        "pkb": "1:12:-5.92;1:19:-6.71;1:31:-3.95;1:32:-6.05;1:33:-6.05;1:41:-3.95;1:54:-3.95;1:65:-5.95",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
            "KEGG: C16295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H48O23",
        "id": "cpd15011",
        "inchikey": "BXEZTCOKOLHMKY-PJUZUSDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 931.0,
        "name": "Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "notes": [
            "GC",
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        "pka": "1:12:6.66;1:19:8.39;1:31:12.39;1:33:9.44;1:42:12.01;1:54:13.91;1:55:12.83;1:66:11.52",
        "pkb": "1:12:-5.92;1:19:-5.52;1:31:-3.95;1:33:-6.10;1:42:-3.95;1:54:-3.69;1:55:-3.95;1:66:-5.95",
        "smiles": "COc1cc(-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
            "KEGG: C16296"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15012",
        "inchikey": "DGGWHUCHBQNSNH-OQRRKOMRSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 945.0,
        "name": "Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside",
        "notes": [
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            "EQ"
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        "pka": "1:12:6.64;1:19:7.86;1:31:11.82;1:43:12.29;1:45:14.20;1:55:13.63;1:56:12.74;1:67:9.41",
        "pkb": "1:12:-5.92;1:19:-5.53;1:31:-3.95;1:43:-3.95;1:45:-3.68;1:55:-3.69;1:56:-3.95;1:67:-5.95",
        "smiles": "COc1cc(-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)",
            "KEGG: C16297",
            "iRS1563: M_C16297_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O13",
        "id": "cpd15013",
        "inchikey": "OUWGZZOPFVOIFO-SHPGVJHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:6.40;1:12:7.53;1:19:8.39;1:28:14.74;1:29:12.66;1:30:13.30;1:42:12.06;1:43:9.28",
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        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 5-O-glucoside",
            "KEGG: C16298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20O11",
        "id": "cpd15014",
        "inchikey": "PWORRIQTGXEXBH-GQUPQBGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Cyanidin 5-O-glucoside",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:12:7.00;1:19:8.23;1:20:6.03;1:21:11.61;1:29:15.03;1:30:13.21;1:31:14.42;1:32:12.32",
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        "smiles": "[O-]c1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2[o+]c1-c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonylshisonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonylshisonin; malonylshisonin",
            "AraCyc: CPD-7708",
            "CornCyc: CPD-7708",
            "KEGG: C16299",
            "MetaCyc: CPD-7708",
            "PlantCyc: CPD-7708"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H37O21",
        "id": "cpd15015",
        "inchikey": "HCZDGTUAMVKZNE-KMKFZPLVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 840.0,
        "name": "Malonylshisonin",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:12:6.65;1:19:7.98;1:21:11.47;1:32:12.11;1:37:3.32;1:46:13.92;1:47:12.64;1:60:9.41",
        "pkb": "1:12:-5.92;1:19:-6.39;1:21:-6.34;1:32:-3.95;1:46:-3.68;1:47:-3.95;1:60:-5.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stearidonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: ((6Z,9Z,12Z,15Z)-octadecatetraenoate; (6Z,9Z,12Z,15Z)-Octadecatetraenoic acid; (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate; (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid; (6Z,9Z,12Z,15Z)-octadecatetraenoic acid; 6,9,12,15-(Z,Z,Z,Z)-octadecatetraenoic acid; 6,9,12,15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic_acid; all-cis-octadeca-6,9,12,15-tetraenoic acid; cis-6,9,12,15-octadecatetraenoate; cis-6,9,12,15-octadecatetraenoic acid; moroctate; moroctic acid; octadecatetraenoate; octadecatetraenoic acid; stearidonate; stearidonic acid",
            "JM_Creinhardtii: (C18:4)",
            "KEGG: C16300",
            "MetaCyc: CPD-12653",
            "PlantCyc: CPD-12653",
            "iRS1563: M_C16300_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 278.52,
        "deltagerr": 1.68,
        "formula": "C18H27O2",
        "id": "cpd15016",
        "inchikey": "JIWBIWFOSCKQMA-LTKCOYKYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Stearidonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.92",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside; Delphinidin 3-O-(6''-O-malonyl-beta-D-glucoside); Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)",
            "KEGG: C16301"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15017",
        "inchikey": "FNFHDAUGLIPVPU-XQKZCQIMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:10.76;1:19:7.88;1:20:13.98;1:21:6.37;1:22:7.29;1:30:13.17;1:31:12.23;1:37:3.29",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ternatin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: Ternatin A1; ternatin A1",
            "KEGG: C16302",
            "MetaCyc: CPD-7865"
        ],
        "charge": -1,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 2104.0,
        "name": "Ternatin A1",
        "notes": [
            "GC",
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        "pka": "1:18:7.30;1:20:6.37;1:21:7.88;1:29:11.76;1:38:3.29;1:46:12.18;1:72:12.96;1:105:12.53",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ternatin C5",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3',5'-di-O-beta-D-glucoside; Ternatin C5; delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3',5'-di-O-beta-glucoside; ternatin C5",
            "BrachyCyc: CPD-7864",
            "KEGG: C16303",
            "MetaCyc: CPD-7864",
            "PlantCyc: CPD-7864"
        ],
        "charge": -1,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 872.0,
        "name": "Ternatin C5",
        "notes": [
            "GC"
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        "pka": "1:18:7.88;1:20:6.37;1:21:7.30;1:33:11.85;1:43:12.79;1:54:13.93;1:55:12.32;1:60:3.29",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside; Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside; delphinidin-3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside",
            "BrachyCyc: CPD-7870",
            "KEGG: C16304",
            "MetaCyc: CPD-7870",
            "PlantCyc: CPD-7870"
        ],
        "charge": -1,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 710.0,
        "name": "Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.41;1:19:11.53;1:20:6.39;1:21:7.53;1:33:12.13;1:43:13.92;1:44:12.65;1:49:3.29",
        "pkb": "1:18:-5.53;1:19:-6.10;1:20:-5.97;1:21:-5.87;1:33:-3.95;1:43:-3.68;1:44:-3.95",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-O-sophoroside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-sophoroside; pelargonidin 3-O-sophoroside",
            "AraCyc: CPD-7843",
            "CornCyc: CPD-7843",
            "KEGG: C16305",
            "MetaCyc: CPD-7843",
            "PlantCyc: CPD-7843"
        ],
        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 593.0,
        "name": "Pelargonidin 3-O-sophoroside",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.45;1:18:6.40;1:19:7.54;1:29:12.71;1:30:14.83;1:39:13.29;1:40:14.09;1:41:12.09",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-sophoroside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-sophoroside; cyanidin 3-O-sophoroside",
            "AraCyc: CPD-7842",
            "CornCyc: CPD-7842",
            "KEGG: C16306",
            "MetaCyc: CPD-7842",
            "PlantCyc: CPD-7842"
        ],
        "charge": 0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "Cyanidin 3-O-sophoroside",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.14;1:18:6.39;1:19:7.46;1:29:12.84;1:30:14.34;1:40:13.74;1:41:12.23;1:42:11.51",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-O-sophoroside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-sophoroside; delphinidin 3-O-sophoroside",
            "AraCyc: CPD-7844",
            "KEGG: C16307",
            "MetaCyc: CPD-7844",
            "PlantCyc: CPD-7844"
        ],
        "charge": 0,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Delphinidin 3-O-sophoroside",
        "notes": [
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        "pka": "1:17:7.88;1:18:6.37;1:19:7.29;1:29:12.84;1:40:13.35;1:41:12.17;1:42:10.76;1:43:14.03",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Traumatic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-Dodecenedioic acid; Dodec-2-enedioic acid; Traumatic acid",
            "KEGG: C16308"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 44.9,
        "deltagerr": 0.84,
        "formula": "C12H18O4",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 226.0,
        "name": "Traumatic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:5.24;1:16:4.62",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Traumatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E)-12-Oxododecenoic acid; (10E)-12-oxo-dodec-10-enoate; (10E)-12-oxo-dodecenoate; 12-oxo-10E-dodecenoic acid; 12-oxo-t-10-dodecenoate; 12-oxo-trans-10-dodecenoate; 9E-traumatin; Delta(10)-ODA; Traumatin; traumatin",
            "AraCyc: 12-OXO-TRANS-10-DODECENOATE",
            "BrachyCyc: 12-OXO-TRANS-10-DODECENOATE",
            "CornCyc: 12-OXO-TRANS-10-DODECENOATE",
            "KEGG: C16309",
            "MetaCyc: 12-OXO-TRANS-10-DODECENOATE"
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        "charge": -1,
        "comprised_of": null,
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        "formula": "C12H19O3",
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        "inchikey": "INMKWUNQKOWGEZ-VQHVLOKHSA-M",
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        "is_core": 1,
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        "mass": 211.0,
        "name": "Traumatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:14:5.02",
        "pkb": "1:1:-4.20",
        "smiles": "O=C/C=C/CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "3-Hexenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-Hexenal; (3Z)-hexenal; (Z)-3-hexanal; 3-Hexenal; cis-3-hexenal",
            "AraCyc: CIS-3-HEXENAL",
            "BrachyCyc: CIS-3-HEXENAL",
            "CornCyc: CIS-3-HEXENAL",
            "KEGG: C16310",
            "MetaCyc: CIS-3-HEXENAL"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C6H10O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "3-Hexenal",
        "notes": [
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        "pka": "1:2:18.12",
        "pkb": "1:7:-7.04",
        "smiles": "CC/C=C\\CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Oxo-9(Z)-dodecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-12-oxo-dodec-9-enoate; (9Z)-12-oxo-dodecenoate; 12-Oxo-9(Z)-dodecenoic acid; 12-oxo-c-9-dodecenoate; 12-oxo-cis-9-dodecenoate; 9Z-traumatin",
            "AraCyc: 12-OXO-CIS-9-DODECENOATE",
            "BrachyCyc: 12-OXO-CIS-9-DODECENOATE",
            "CornCyc: 12-OXO-CIS-9-DODECENOATE",
            "KEGG: C16311",
            "MetaCyc: 12-OXO-CIS-9-DODECENOATE"
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        "mass": 211.0,
        "name": "12-Oxo-9(Z)-dodecenoic acid",
        "notes": [
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        "pka": "1:1:4.99;1:13:18.12",
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        "smiles": "O=CC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphin; Delphinidin 3,5-diglucoside; delphinidin 3,5-di-O-beta-D-glucoside; delphinidin-3,5-diglucoside",
            "AraCyc: CPD-7139",
            "CornCyc: CPD-7139",
            "KEGG: C16312",
            "MaizeCyc: CPD-7139",
            "MetaCyc: CPD-7139"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 624.0,
        "name": "Delphin",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-glucoside 5-caffoyl-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-glucoside 5-caffoyl-glucoside",
            "KEGG: C16313"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 786.0,
        "name": "Delphinidin 3-glucoside 5-caffoyl-glucoside",
        "notes": [
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        "pka": "1:17:13.38;1:18:7.57;1:19:11.95;1:22:6.61;1:32:12.40;1:42:12.82;1:55:10.77;1:56:9.21",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3,5,3'-triglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3,5,3'-triglucoside; delphinidin 3,3',5-tri-O-beta-D-glucoside; delphinidin 3,5,3'-triglucoside",
            "AraCyc: CPD-7966",
            "CornCyc: CPD-7966",
            "KEGG: C16314",
            "MaizeCyc: CPD-7966",
            "MetaCyc: CPD-7966"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 787.0,
        "name": "Delphinidin 3,5,3'-triglucoside",
        "notes": [
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        "pka": "1:18:8.33;1:19:11.45;1:22:6.66;1:32:11.96;1:41:14.21;1:42:12.35;1:52:13.64;1:54:12.77",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Tulipanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-rutinoside; Tulipanin",
            "KEGG: C16315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H30O16",
        "id": "cpd15031",
        "inchikey": "PLKUTZNSKRWCCA-LTSKFBHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Tulipanin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:6.37;1:12:7.29;1:19:7.88;1:21:10.75;1:22:12.01;1:30:12.55;1:32:13.23;1:43:13.99",
        "pkb": "1:11:-5.97;1:12:-5.87;1:19:-6.71;1:21:-6.05;1:22:-6.05;1:30:-3.95;1:32:-3.68;1:43:-3.95",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13(S)-HOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid; (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoate; (9Z,11E,14Z)-(13S)-13-Hydroxyoctadeca-9,11,14-trienoic acid; (9Z,11E,15Z)-(13S)-13-Hydroxyoctadeca-9,11,15-trienoic acid; (9Z,11E,15Z)-(13S)-Hydroxyoctadeca-9,11,15-trienoate; 13(S)-HOT; 13(S)-HOTrE",
            "KEGG: C16316",
            "MetaCyc: CPD-14994"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 241.15,
        "deltagerr": 1.46,
        "formula": "C18H29O3",
        "id": "cpd15032",
        "inchikey": "KLLGGGQNRTVBSU-FQSPHKRJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "13(S)-HOT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.72;1:17:4.99",
        "pkb": "1:4:-1.61",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-Isojasmonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-Isojasmonic acid; (+)-7-epi-jasmonate; (+)-7-iso-jasmonate; (+)-7-iso-jasmonic acid; (3R,7S)-(+)-7-iso-jasmonate; iso-jasmonic acid",
            "AraCyc: CPD-731",
            "BrachyCyc: CPD-731",
            "CornCyc: CPD-731",
            "KEGG: C16317",
            "MetaCyc: CPD-731"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 80.38,
        "deltagerr": 1.75,
        "formula": "C12H17O3",
        "id": "cpd15033",
        "inchikey": "ZNJFBWYDHIGLCU-QKMQQOOLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "(+)-7-Isojasmonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.71",
        "pkb": "1:8:-7.42",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-Isomethyljasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-Isomethyljasmonate",
            "KEGG: C16318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.12,
        "deltagerr": 1.84,
        "formula": "C13H20O3",
        "id": "cpd15034",
        "inchikey": "GEWDNTWNSAZUDX-KWKBKKAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "(+)-7-Isomethyljasmonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.57;1:15:-6.88",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etherolenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,1'E,3'Z)-12-(1',3'-Hexadienyloxy)-9,11-dodecadienoic acid; (9Z,11E,1'E,3'Z)-12-(1'E,3'Z-hexadienyloxy)-9,11-dodecadienoic acid; (9Z,11E,1'E,3'Z)-12-(1'E,3'Z-hexadienyloxy)-9,11-dodecadienonate; Etherolenic acid; etherolenate; etherolenic acid",
            "KEGG: C16319",
            "MetaCyc: CPD-21297"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 250.46,
        "deltagerr": 1.69,
        "formula": "C18H27O3",
        "id": "cpd15035",
        "inchikey": "QWRJRLCIDLDGLM-GTTHPXIQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Etherolenic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.99",
        "pkb": "1:1:-5.16",
        "smiles": "CC/C=C\\C=C\\O/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colnelenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-9-[(1E,3Z,6Z)-Nona-1,3,6-trien-1-yloxy]non-8-enoate; Colnelenic acid; colnelenate; colnelenic acid",
            "KEGG: C16320",
            "MetaCyc: CPD-8680",
            "PlantCyc: CPD-8680"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 250.46,
        "deltagerr": 1.69,
        "formula": "C18H27O3",
        "id": "cpd15036",
        "inchikey": "OYKAXBUWOIRLGF-VMBRNALUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Colnelenic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.77",
        "pkb": "1:1:-5.15",
        "smiles": "CC/C=C\\C/C=C\\C=C\\O/C=C/CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(S)-HPOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z,15Z)-(9S)-9-Hydroperoxyoctadeca-10,12,15-trienoic acid; (9S,10E,12Z,15Z)-9-Hydroperoxy-10,12,15-octadecatrienoate; (9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecadienoate; 9(S)-HPOT; 9(S)-HPOTE; 9(S)-HpOTrE; 9(S)-hydroperoxy-10(E),12(Z),15(Z)-octadecatrienoate; 9(S)-hydroperoxy-10(E),12(Z),15(Z)-octadecatrienoic acid; 9-HPOT",
            "AraCyc: CPD-8678",
            "CornCyc: CPD-8678",
            "KEGG: C16321",
            "MetaCyc: CPD-8678",
            "PlantCyc: CPD-8678"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.81,
        "deltagerr": 1.77,
        "formula": "C18H29O4",
        "id": "cpd15037",
        "inchikey": "RWKJTIHNYSIIHW-MEBVTJQTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "9(S)-HPOT",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.68;1:22:11.71",
        "pkb": "1:21:-5.09;1:22:-4.24",
        "smiles": "CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Oxononanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Oxononanoic acid; 9-oxo-nonanoate; 9-oxo-nonanoic acid; 9-oxononanoate; 9-oxononanoic acid",
            "CornCyc: CPD-8686",
            "KEGG: C16322",
            "MetaCyc: CPD-8686",
            "PlantCyc: CPD-8686",
            "RiceCyc: CPD-8686"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 44.27,
        "deltagerr": 0.63,
        "formula": "C9H15O3",
        "id": "cpd15038",
        "inchikey": "WLGDDELKYAWBBL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "9-Oxononanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.93;1:10:4.76",
        "pkb": "1:12:-6.94",
        "smiles": "O=CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Nonadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z,6Z)-nonadienal; 3,6-Nonadienal",
            "CornCyc: CPD-8685",
            "KEGG: C16323",
            "MetaCyc: CPD-8685",
            "PlantCyc: CPD-8685",
            "RiceCyc: CPD-8685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.54,
        "deltagerr": 0.86,
        "formula": "C9H14O",
        "id": "cpd15039",
        "inchikey": "FIDBXHOCOXRPRO-CWWKMNTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "3,6-Nonadienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.10",
        "pkb": "1:10:-7.04",
        "smiles": "CC/C=C\\C/C=C\\CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-EOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (9S)-(10E,12Z,15Z)-9,10-Epoxyoctadecatri-10,12,15-enoic acid; 9,10-EOT; 9,10-EOTrE; 9,10-Epoxyoctadecatrienoic acid; 9,10-epoxy-10,12Z,15Z-octadecatrienoate; 9,10-epoxy-10,12Z,15Z-octadecatrienoic acid",
            "AraGEM: S_9_44_10_45_EOT_c",
            "KEGG: C16324",
            "MetaCyc: CPD-8682",
            "PlantCyc: CPD-8682",
            "iRS1563: M_C16324_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 223.66,
        "deltagerr": 1.8,
        "formula": "C18H27O3",
        "id": "cpd15040",
        "inchikey": "AAJODOMQIUQTFG-XAICKWAHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "9,10-EOT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.68",
        "pkb": "1:21:-4.87",
        "smiles": "CC/C=C\\C/C=C\\C=C1/OC1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-OPDA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,15Z)-10-Oxo-11,15-phytodienoic acid; 10-OPDA; 10-Oxo-11,15-phytodienoic acid",
            "KEGG: C16325"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 198.22,
        "deltagerr": 2.23,
        "formula": "C18H27O3",
        "id": "cpd15041",
        "inchikey": "IYEHRWJNUWAXAD-JMTMCXQRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "10-OPDA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.92;1:16:4.78",
        "pkb": "1:6:-4.95",
        "smiles": "CC/C=C\\C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9(S)-HOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid; 9(S)-HOT; 9(S)-HOTrE; 9(S)-hydroxy-(10E,12Z,15Z)-octadeca-10,12,15-trienoate",
            "KEGG: C16326",
            "MetaCyc: CPD-17614"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 241.16,
        "deltagerr": 1.46,
        "formula": "C18H29O3",
        "id": "cpd15042",
        "inchikey": "RIGGEAZDTKMXSI-MEBVTJQTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "9(S)-HOT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.68;1:12:17.80",
        "pkb": "1:12:-1.58",
        "smiles": "CC/C=C\\C/C=C\\C=C\\[C@@H](O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC8-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoyl-CoA; 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoyl-CoA; OPC-8:0-CoA; OPC8-CoA; oxopentenyl-cyclopentane-octanoyl-CoA",
            "AraCyc: CPD-11517",
            "BrachyCyc: CPD-11517",
            "CornCyc: CPD-11517",
            "KEGG: C16327",
            "MetaCyc: CPD-11517"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -759.71,
        "deltagerr": 3.93,
        "formula": "C39H60N7O18P3S",
        "id": "cpd15043",
        "inchikey": "JZIQDJLBFKTBAK-LLHOYASASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1040.0,
        "name": "OPC8-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:41:3.27;1:48:12.61;1:51:0.92;1:52:5.94;1:66:0.83",
        "pkb": "1:48:-3.87;1:58:-1.06;1:60:4.89;1:62:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Enoyl-OPC8-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-Enoyl-OPC8-CoA",
            "AlgaGEM: S_trans_45_2_45_Enoyl_45_OPC8_45_CoA_c",
            "AraGEM: S_trans_45_2_45_Enoyl_45_OPC8_45_CoA_c",
            "KEGG: C16328",
            "iRS1563: M_C16328_c",
            "iRS1597: C16328_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -738.9,
        "deltagerr": 3.97,
        "formula": "C39H58N7O18P3S",
        "id": "cpd15044",
        "inchikey": "WDBPMRZYBZCIQE-DZXUBONNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1038.0,
        "name": "trans-2-Enoyl-OPC8-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:41:3.27;1:48:12.61;1:51:0.92;1:52:5.94;1:66:0.83",
        "pkb": "1:48:-3.87;1:58:-1.06;1:60:4.89;1:62:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-OPC8-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-OPC8-CoA",
            "AlgaGEM: S_3_45_Hydroxy_45_OPC8_45_CoA_c",
            "AraGEM: S_3_45_Hydroxy_45_OPC8_45_CoA_c",
            "KEGG: C16329",
            "iRS1563: M_C16329_c",
            "iRS1597: C16329_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -797.75,
        "deltagerr": 3.92,
        "formula": "C39H60N7O19P3S",
        "id": "cpd15045",
        "inchikey": "PDDHCVXPABQISO-VKZQHDIOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1056.0,
        "name": "3-Hydroxy-OPC8-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:42:3.27;1:49:12.61;1:52:0.92;1:53:5.94;1:67:0.83",
        "pkb": "1:49:-3.87;1:59:-1.06;1:61:4.89;1:63:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-OPC8-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-OPC8-CoA",
            "AlgaGEM: S_3_45_Oxo_45_OPC8_45_CoA_c",
            "AraGEM: S_3_45_Oxo_45_OPC8_45_CoA_c",
            "KEGG: C16330",
            "iRS1563: M_C16330_c",
            "iRS1597: C16330_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -789.73,
        "deltagerr": 3.93,
        "formula": "C39H58N7O19P3S",
        "id": "cpd15046",
        "inchikey": "YYCCMACTOAJGGW-OZVHGMPNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1054.0,
        "name": "3-Oxo-OPC8-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.15;1:42:3.27;1:52:0.92;1:53:5.94;1:67:0.83",
        "pkb": "1:59:-1.06;1:61:4.89;1:63:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC6-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-hexanoyl-CoA; OPC6-CoA",
            "AraCyc: CPD-11521",
            "BrachyCyc: CPD-11521",
            "CornCyc: CPD-11521",
            "KEGG: C16331",
            "MetaCyc: CPD-11521"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -762.95,
        "deltagerr": 3.87,
        "formula": "C37H56N7O18P3S",
        "id": "cpd15047",
        "inchikey": "VWFUYQVGVAEVNH-WZGLBKMISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1012.0,
        "name": "OPC6-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.27;1:46:12.61;1:49:0.92;1:50:5.94;1:64:0.83",
        "pkb": "1:46:-3.87;1:56:-1.06;1:58:4.89;1:60:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Enoyl-OPC6-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-Enoyl-OPC6-CoA",
            "AlgaGEM: S_trans_45_2_45_Enoyl_45_OPC6_45_CoA_c",
            "AraGEM: S_trans_45_2_45_Enoyl_45_OPC6_45_CoA_c",
            "KEGG: C16332",
            "iRS1563: M_C16332_c",
            "iRS1597: C16332_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -742.14,
        "deltagerr": 3.92,
        "formula": "C37H54N7O18P3S",
        "id": "cpd15048",
        "inchikey": "IEENEQSEOWXDQK-DIOAFZBUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1010.0,
        "name": "trans-2-Enoyl-OPC6-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.27;1:46:12.61;1:49:0.92;1:50:5.94;1:64:0.83",
        "pkb": "1:46:-3.87;1:56:-1.06;1:58:4.89;1:60:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-OPC6-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-OPC6-CoA",
            "AlgaGEM: S_3_45_Hydroxy_45_OPC6_45_CoA_c",
            "AraGEM: S_3_45_Hydroxy_45_OPC6_45_CoA_c",
            "KEGG: C16333",
            "iRS1563: M_C16333_c",
            "iRS1597: C16333_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -800.99,
        "deltagerr": 3.87,
        "formula": "C37H56N7O19P3S",
        "id": "cpd15049",
        "inchikey": "OMDQVIUYDJAWHX-GCCFKKQCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1028.0,
        "name": "3-Hydroxy-OPC6-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:40:3.27;1:47:12.61;1:50:0.92;1:51:5.94;1:65:0.83",
        "pkb": "1:47:-3.87;1:57:-1.06;1:59:4.89;1:61:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-OPC6-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-OPC6-CoA",
            "AlgaGEM: S_3_45_Oxo_45_OPC6_45_CoA_c",
            "AraGEM: S_3_45_Oxo_45_OPC6_45_CoA_c",
            "KEGG: C16334",
            "iRS1563: M_C16334_c",
            "iRS1597: C16334_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -792.97,
        "deltagerr": 3.88,
        "formula": "C37H54N7O19P3S",
        "id": "cpd15050",
        "inchikey": "ADGIRVMSHGGGHU-AZVXSVFWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1026.0,
        "name": "3-Oxo-OPC6-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.15;1:40:3.27;1:50:0.92;1:51:5.94;1:65:0.83",
        "pkb": "1:57:-1.06;1:59:4.89;1:61:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC4-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-butanoyl-CoA; OPC4-CoA",
            "AraCyc: CPD-11525",
            "BrachyCyc: CPD-11525",
            "CornCyc: CPD-11525",
            "KEGG: C16335",
            "MetaCyc: CPD-11525"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -766.19,
        "deltagerr": 3.83,
        "formula": "C35H52N7O18P3S",
        "id": "cpd15051",
        "inchikey": "YYUZYSVPFVOYLB-RGUWMICCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 984.0,
        "name": "OPC4-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:3.27;1:44:12.61;1:47:0.92;1:48:5.94;1:62:0.83",
        "pkb": "1:44:-3.87;1:54:-1.06;1:56:4.89;1:58:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-Enoyl-OPC4-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-Enoyl-OPC4-CoA",
            "AlgaGEM: S_trans_45_2_45_Enoyl_45_OPC4_45_CoA_c",
            "AraGEM: S_trans_45_2_45_Enoyl_45_OPC4_45_CoA_c",
            "KEGG: C16336",
            "iRS1563: M_C16336_c",
            "iRS1597: C16336_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -745.38,
        "deltagerr": 3.89,
        "formula": "C35H50N7O18P3S",
        "id": "cpd15052",
        "inchikey": "QSAQFDYWYNLXEC-GUQXGGMCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 982.0,
        "name": "trans-2-Enoyl-OPC4-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:3.27;1:44:12.61;1:47:0.92;1:48:5.94;1:62:0.83",
        "pkb": "1:44:-3.87;1:54:-1.06;1:56:4.89;1:58:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-OPC4-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-OPC4-CoA",
            "AlgaGEM: S_3_45_Hydroxy_45_OPC4_45_CoA_c",
            "AraGEM: S_3_45_Hydroxy_45_OPC4_45_CoA_c",
            "KEGG: C16337",
            "iRS1563: M_C16337_c",
            "iRS1597: C16337_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -804.23,
        "deltagerr": 3.83,
        "formula": "C35H52N7O19P3S",
        "id": "cpd15053",
        "inchikey": "YUFHOTSRMDFGNS-JLOQOMCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1000.0,
        "name": "3-Hydroxy-OPC4-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:38:3.27;1:45:12.61;1:48:0.92;1:49:5.94;1:63:0.83",
        "pkb": "1:45:-3.87;1:55:-1.06;1:57:4.89;1:59:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-OPC4-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-OPC4-CoA",
            "AlgaGEM: S_3_45_Oxo_45_OPC4_45_CoA_c",
            "AraGEM: S_3_45_Oxo_45_OPC4_45_CoA_c",
            "KEGG: C16338",
            "iRS1563: M_C16338_c",
            "iRS1597: C16338_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -796.21,
        "deltagerr": 3.84,
        "formula": "C35H50N7O19P3S",
        "id": "cpd15054",
        "inchikey": "QGJLCXXJEFRWHP-JQUKJZMASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 998.0,
        "name": "3-Oxo-OPC4-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.25;1:38:3.27;1:48:0.92;1:49:5.94;1:63:0.83",
        "pkb": "1:55:-1.06;1:57:4.89;1:59:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-Isojasmonic acid CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-Isojasmonic acid CoA",
            "AlgaGEM: S__40__43__41__45_7_45_Isojasmonic_32_acid_32_CoA_c",
            "AraGEM: S__40__43__41__45_7_45_Isojasmonic_32_acid_32_CoA_c",
            "KEGG: C16339",
            "iRS1563: M_C16339_c",
            "iRS1597: C16339_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -769.43,
        "deltagerr": 3.79,
        "formula": "C33H48N7O18P3S",
        "id": "cpd15055",
        "inchikey": "WQKKCPPNDKSAIU-CBGYDUJUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 956.0,
        "name": "(+)-7-Isojasmonic acid CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.27;1:42:12.61;1:45:0.92;1:46:5.94;1:60:0.83",
        "pkb": "1:42:-3.87;1:52:-1.06;1:54:4.89;1:56:-7.46",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Isorenieratene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Isorenieratene; beta-isorenieratene",
            "KEGG: C16340",
            "MetaCyc: CPD-20626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 752.57,
        "deltagerr": 4.72,
        "formula": "C40H52",
        "id": "cpd15056",
        "inchikey": "NMMZEYGYFYIADS-FOHJNKRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "beta-Isorenieratene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2c(C)ccc(C)c2C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2(R)-HPOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-(9Z,12Z,15Z)-2-Hydroperoxyoctadecatri-9,12,15-enoic acid; 2(R)-HPOT; 2(R)-HpOTrE",
            "KEGG: C16341"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -54.99,
        "deltagerr": 1.72,
        "formula": "C18H29O4",
        "id": "cpd15057",
        "inchikey": "BFDKCISGMFXZOW-KITAFTRQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "2(R)-HPOT",
        "notes": [
            "GC"
        ],
        "pka": "1:15:4.03;1:22:11.74",
        "pkb": "1:21:-5.13;1:22:-4.25",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@@H](OO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2(R)-HOT",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-(9Z,12Z,15Z)-2-Hydroxyoctadecatri-9,12,15-enoic acid; 2(R)-HOT; 2(R)-HOTrE",
            "KEGG: C16342"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 241.16,
        "deltagerr": 1.46,
        "formula": "C18H29O3",
        "id": "cpd15058",
        "inchikey": "JQXGCBKGIBTCHY-KITAFTRQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "2(R)-HOT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.29;1:21:14.28",
        "pkb": "1:21:-3.80",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptadecatrienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z)-8,11,14-Heptadecatrienal; Heptadecatrienal",
            "KEGG: C16343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 319.82,
        "deltagerr": 1.57,
        "formula": "C17H28O",
        "id": "cpd15059",
        "inchikey": "NIPNNUONNZABRE-PDBXOOCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Heptadecatrienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.93",
        "pkb": "1:18:-6.94",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptadecatrienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z)-8,11,14-Heptadecatrienoic acid; Heptadecatrienoic acid",
            "KEGG: C16344"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 258.35,
        "deltagerr": 1.46,
        "formula": "C17H27O2",
        "id": "cpd15060",
        "inchikey": "FAFSAZIEJFMBBY-PDBXOOCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Heptadecatrienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.89",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Volicitin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(17-Hydroxylinolenoyl)-L-glutamine; Volicitin",
            "KEGG: C16345"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 251.31,
        "deltagerr": 1.75,
        "formula": "C23H37N2O5",
        "id": "cpd15061",
        "inchikey": "YDUZXFXPORORCL-XAFOFORCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Volicitin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:17.01;1:21:14.44;1:27:3.94;1:29:15.99",
        "pkb": "1:16:-2.16;1:20:-1.08;1:30:-1.61",
        "smiles": "CC(O)/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NC(CCC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxylinolenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z)-17-Hydroxyoctadecatri-9,12,15-enoic acid; 17-Hydroxylinolenic acid",
            "KEGG: C16346"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 241.15,
        "deltagerr": 1.46,
        "formula": "C18H29O3",
        "id": "cpd15062",
        "inchikey": "PSQSSLVXOIJSMX-XAFOFORCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "17-Hydroxylinolenic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99;1:21:17.01",
        "pkb": "1:21:-1.92",
        "smiles": "CC(O)/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deinoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Deinoxanthin",
            "KEGG: C16347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 670.64,
        "deltagerr": 4.89,
        "formula": "C40H54O3",
        "id": "cpd15063",
        "inchikey": "GJFBHWJTMDTLNX-UWCSZFODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Deinoxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:18.57;1:34:19.96;1:42:14.45",
        "pkb": "1:31:-1.24;1:41:-5.02;1:42:-3.04",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)C(C)(C)[C@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3-Chloroallyl aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-Chloro-2-propenal; cis-3-Chloroallyl aldehyde",
            "AlgaGEM: S_cis_45_3_45_Chloroallyl_32_aldehyde_c",
            "KEGG: C16348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.84,
        "deltagerr": 0.54,
        "formula": "C3H3ClO",
        "id": "cpd15064",
        "inchikey": "ZSOPPQGHWJVKJB-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "cis-3-Chloroallyl aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-5.30",
        "smiles": "O=C/C=C\\Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
            "KEGG: C16349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -155.16,
        "deltagerr": 4.02,
        "formula": "C36H36O17",
        "id": "cpd15065",
        "inchikey": "GBDTYZCMNRLPES-AQAMAIGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 739.0,
        "name": "Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:6.66;1:20:8.33;1:28:13.92;1:30:11.93;1:38:14.79;1:41:13.18;1:42:12.48;1:53:9.44",
        "pkb": "1:18:-5.92;1:20:-5.58;1:28:-3.68;1:30:-3.95;1:38:-3.68;1:41:-3.65;1:42:-3.95;1:53:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
            "KEGG: C16350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36O18",
        "id": "cpd15066",
        "inchikey": "NHTJKRAGLGHCLR-AQAMAIGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 755.0,
        "name": "Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.65;1:20:7.98;1:28:14.21;1:30:12.08;1:38:13.62;1:42:12.59;1:53:9.41;1:54:11.46",
        "pkb": "1:18:-5.92;1:20:-6.39;1:28:-3.68;1:30:-3.95;1:38:-3.68;1:42:-3.95;1:53:-5.95;1:54:-6.34",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
            "KEGG: C16351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36O19",
        "id": "cpd15067",
        "inchikey": "QBLJGCXJENARAY-QHVGLBQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.0,
        "name": "Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.61;1:20:7.58;1:30:13.99;1:38:13.22;1:42:12.54;1:53:9.39;1:54:10.78;1:55:12.00",
        "pkb": "1:18:-5.92;1:20:-6.71;1:30:-3.95;1:38:-3.68;1:42:-3.95;1:53:-5.95;1:54:-6.05;1:55:-6.05",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylxanthosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methylxanthosine; 7-methylxanthosine",
            "KEGG: C16352",
            "MetaCyc: 7-METHYLXANTHOSINE",
            "PlantCyc: 7-METHYLXANTHOSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 0.77,
        "deltagerr": 1.33,
        "formula": "C11H15N4O6",
        "id": "cpd15068",
        "inchikey": "SYPRQIWERSQQNL-KQYNXXCUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "7-Methylxanthosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.09;1:12:8.07;1:17:12.45;1:19:13.89;1:20:14.76",
        "pkb": "1:10:-4.35;1:17:-3.85;1:19:-3.67;1:20:-2.98",
        "smiles": "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylxanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-dihydro-7-methyl-1H-purine-2,6-dione; 7-Methylxanthine; 7-methylxanthine; heteroxanthine",
            "AraGEM: S_7_45_Methylxanthine_c",
            "CornCyc: 7-METHYLXANTHINE",
            "KEGG: C16353",
            "MetaCyc: 7-METHYLXANTHINE",
            "PlantCyc: 7-METHYLXANTHINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.99,
        "deltagerr": 0.79,
        "formula": "C6H6N4O2",
        "id": "cpd15069",
        "inchikey": "PFWLFWPASULGAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "7-Methylxanthine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.23;1:9:9.28",
        "pkb": "1:2:-1.08",
        "smiles": "Cn1cnc2[nH]c(=O)[nH]c(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albireodelphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Albireodelphin; Delphinidin 3,3'-diglucoside 5-(6-caffeoyl)glucoside",
            "KEGG: C16354",
            "iRS1563: M_C16354_c",
            "iRS1597: C16354_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H46O25",
        "id": "cpd15070",
        "inchikey": "BIBNUKILYWNEFA-XQCSBWSISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 949.0,
        "name": "Albireodelphin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.28;1:19:9.26;1:22:6.66;1:32:13.06;1:42:12.30;1:55:11.44;1:56:11.95;1:66:12.63",
        "pkb": "1:18:-5.53;1:19:-6.10;1:22:-5.92;1:32:-3.95;1:42:-3.95;1:55:-6.28;1:56:-6.30;1:66:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4cc(O)c(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methyluric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methyluric acid; 7-methylurate; 7-methyluric acid",
            "AraGEM: S_7_45_Methyluric_32_acid_c",
            "KEGG: C16355",
            "MetaCyc: CPD-12481",
            "iRS1563: M_C16355_c",
            "iRS1597: C16355_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.25,
        "deltagerr": 1.17,
        "formula": "C6H6N4O3",
        "id": "cpd15071",
        "inchikey": "YHNNPKUFPWLTOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "7-Methyluric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:9.15;1:4:13.43;1:9:7.37",
        "pkb": "1:10:-6.27",
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,7-Dimethyluric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-Dimethyluric acid; 1,7-dimethylurate; 1,7-dimethyluric acid",
            "AraGEM: S_1_44_7_45_Dimethyluric_32_acid_c",
            "KEGG: C16356",
            "MetaCyc: CPD-12483",
            "TS_Athaliana: met363_c",
            "iRS1563: M_C16356_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.49,
        "deltagerr": 1.3,
        "formula": "C7H8N4O3",
        "id": "cpd15072",
        "inchikey": "NOFNCLGCUJJPKU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "1,7-Dimethyluric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.00;1:4:8.16",
        "pkb": "1:10:-5.92",
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylxanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylxanthine; 3-methylxanthine",
            "KEGG: C16357",
            "MetaCyc: 3-METHYLXANTHINE",
            "PlantCyc: 3-METHYLXANTHINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.95,
        "deltagerr": 0.79,
        "formula": "C6H6N4O2",
        "id": "cpd15073",
        "inchikey": "GMSNIKWWOQHZGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-Methylxanthine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.86;1:10:10.90",
        "pkb": "1:4:-0.76;1:11:-9.96",
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]cnc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylxanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylxanthine; 1-methylxanthine; Purine analog; methylxanthine",
            "AraGEM: S_1_45_Methylxanthine_c",
            "KEGG: C16358",
            "MetaCyc: CPD-9025",
            "PlantCyc: CPD-9025",
            "SoyCyc: CPD-9025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.99,
        "deltagerr": 0.79,
        "formula": "C6H6N4O2",
        "id": "cpd15074",
        "inchikey": "MVOYJPOZRLFTCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "1-Methylxanthine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.91;1:5:11.34",
        "pkb": "1:6:-0.72;1:8:-9.84",
        "smiles": "Cn1c(=O)[nH]c2nc[nH]c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyluric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyluric acid; 1-methyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione; 1-methylurate; 1-methyluric acid",
            "AraGEM: S_1_45_Methyluric_32_acid_c",
            "KEGG: C16359",
            "MetaCyc: CPD-14119",
            "iRS1563: M_C16359_c",
            "iRS1597: C16359_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.26,
        "deltagerr": 1.17,
        "formula": "C6H6N4O3",
        "id": "cpd15075",
        "inchikey": "QFDRTQONISXGJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "1-Methyluric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:7.67;1:5:9.88;1:6:14.90",
        "pkb": "1:8:-6.17",
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7-Dimethyluric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-Dimethyluric acid; 3,7-dimethylurate; 3,7-dimethyluric acid",
            "AraGEM: S_3_44_7_45_Dimethyluric_32_acid_c",
            "KEGG: C16360",
            "MetaCyc: CPD-12482",
            "iRS1563: M_C16360_c",
            "iRS1597: C16360_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.12,
        "deltagerr": 1.3,
        "formula": "C7H8N4O3",
        "id": "cpd15076",
        "inchikey": "HMLZLHKHNBLLJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "3,7-Dimethyluric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.31;1:10:8.13",
        "pkb": "1:11:-6.02",
        "smiles": "Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,7-Trimethyluric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,7-Trimethylurate; 1,3,7-Trimethyluric acid; 1,3,7-trimethylurate; 1,3,7-trimethyluric acid",
            "AraCyc: CPD-12480",
            "CornCyc: CPD-12480",
            "KEGG: C16361",
            "MetaCyc: CPD-12480",
            "PlantCyc: CPD-12480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.23,
        "deltagerr": 1.51,
        "formula": "C8H10N4O3",
        "id": "cpd15077",
        "inchikey": "BYXCFUMGEBZDDI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "1,3,7-Trimethyluric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.46",
        "pkb": "1:8:-5.67",
        "smiles": "Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,8-Trimethylallantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,8-Trimethylallantoin; 3,6,8-trimethylallantoin; CPD-12485",
            "AraGEM: S_3_44_6_44_8_45_Trimethylallantoin_c",
            "KEGG: C16362",
            "MetaCyc: CPD-12485",
            "iRS1563: M_C16362_c",
            "iRS1597: C16362_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.19,
        "deltagerr": 2.62,
        "formula": "C7H12N4O3",
        "id": "cpd15078",
        "inchikey": "SUPBSHBVIKDGQN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "3,6,8-Trimethylallantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.58;1:5:16.21;1:12:14.78",
        "pkb": "1:7:-9.49;1:11:-3.03",
        "smiles": "CNC(=O)N(C)C1NC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylurea",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylurea; N-Methylurea; N-methylurea; methylurea; monomethylurea",
            "KEGG: C16363",
            "MetaCyc: CPD-18732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.59,
        "deltagerr": 0.82,
        "formula": "C2H6N2O",
        "id": "cpd15079",
        "inchikey": "XGEGHDBEHXKFPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "Methylurea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.68",
        "pkb": "1:4:-2.19",
        "smiles": "CNC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dimethylurea",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dimethylurea; 1,3-dimethylurea; N,N'-Dimethylurea; N,N'-dimethylurea; sym-dimethylurea",
            "KEGG: C16364",
            "MetaCyc: CPD-12484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.38,
        "deltagerr": 1.24,
        "formula": "C3H8N2O",
        "id": "cpd15080",
        "inchikey": "MGJKQDOBUOMPEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "1,3-Dimethylurea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.62",
        "pkb": "1:4:-2.01",
        "smiles": "CNC(=O)NC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AFMU",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Acetylamino-6-formylamino-3-methyluracil; AFMU",
            "KEGG: C16365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.37,
        "deltagerr": 2.17,
        "formula": "C8H10N4O4",
        "id": "cpd15081",
        "inchikey": "RDZNZFGKEVDNPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "AFMU",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:9.02;1:10:13.47;1:11:16.67",
        "pkb": "1:6:-5.75;1:16:-7.62",
        "smiles": "CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AAMU",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Acetylamino-6-amino-3-methyluracil; AAMU",
            "KEGG: C16366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.13,
        "deltagerr": 1.77,
        "formula": "C7H10N4O3",
        "id": "cpd15082",
        "inchikey": "POQOTWQIYYNXAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "AAMU",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:9.76;1:10:13.51;1:11:19.94",
        "pkb": "1:6:-9.65;1:11:-4.51",
        "smiles": "CC(=O)Nc1c(N)[nH]c(=O)n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)",
            "KEGG: C16367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O15",
        "id": "cpd15083",
        "inchikey": "CPESTIBYQUOXSA-LHRGPQAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:6.37;1:12:7.29;1:19:7.86;1:29:12.14;1:42:10.77;1:43:9.22;1:44:13.35;1:45:12.70",
        "pkb": "1:11:-5.97;1:12:-5.87;1:19:-6.71;1:29:-3.95;1:42:-6.28;1:43:-6.30;1:44:-6.05;1:45:-6.05",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-(6-p-coumaroyl)glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-(6-p-coumaroyl)glucoside",
            "KEGG: C16368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.3,
        "deltagerr": 4.16,
        "formula": "C30H26O12",
        "id": "cpd15084",
        "inchikey": "VZPBBOAZFCREMQ-SHPGVJHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "Pelargonidin 3-(6-p-coumaroyl)glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:6.40;1:12:7.53;1:19:8.41;1:28:14.74;1:29:12.20;1:30:13.21;1:42:9.44",
        "pkb": "1:11:-5.97;1:12:-5.87;1:19:-5.58;1:26:-4.40;1:28:-3.68;1:29:-3.95;1:30:-3.65;1:42:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-(6-p-caffeoyl)glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-(6-p-caffeoyl)glucoside; cyanidin 3-O-[6\"-O-(caffeoyl)] glucoside; cyanidin 3-O-beta-D-caffeoylglucoside",
            "KEGG: C16369",
            "MetaCyc: CPD-18098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O14",
        "id": "cpd15085",
        "inchikey": "RTVUMLBJQCCROY-SHPGVJHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "Cyanidin 3-(6-p-caffeoyl)glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:6.39;1:12:7.45;1:19:8.11;1:28:12.78;1:29:12.20;1:42:11.50;1:43:13.93;1:44:9.24",
        "pkb": "1:11:-5.97;1:12:-5.87;1:19:-6.39;1:28:-3.68;1:29:-3.95;1:42:-6.28;1:43:-6.34;1:44:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-(6-p-coumaroyl)glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-(6-p-coumaroyl)glucoside",
            "KEGG: C16370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O14",
        "id": "cpd15086",
        "inchikey": "DHTPVCYNNWQRMN-LHRGPQAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.0,
        "name": "Delphinidin 3-(6-p-coumaroyl)glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:6.37;1:12:7.29;1:19:7.87;1:28:13.17;1:29:12.23;1:42:9.39;1:43:10.78;1:44:13.98",
        "pkb": "1:11:-5.97;1:12:-5.87;1:19:-6.71;1:28:-3.68;1:29:-3.95;1:42:-5.95;1:43:-6.05;1:44:-6.05",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-glucoside 5-caffeoylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-glucoside 5-caffeoylglucoside",
            "KEGG: C16371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36O18",
        "id": "cpd15087",
        "inchikey": "XVAALFVCJHPAIQ-AQAMAIGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 755.0,
        "name": "Pelargonidin 3-glucoside 5-caffeoylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.66;1:20:8.31;1:28:14.22;1:30:12.37;1:38:13.65;1:42:12.84;1:53:11.88;1:54:9.27",
        "pkb": "1:18:-5.92;1:20:-5.58;1:28:-3.68;1:30:-3.95;1:38:-3.68;1:42:-3.95;1:53:-6.28;1:54:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-glucoside 5-caffeoylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-glucoside 5-caffeoylglucoside",
            "KEGG: C16372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36O19",
        "id": "cpd15088",
        "inchikey": "DBWNTBWELCRVQD-AQAMAIGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.0,
        "name": "Cyanidin 3-glucoside 5-caffeoylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.65;1:20:7.97;1:30:12.91;1:38:13.94;1:42:12.45;1:53:12.03;1:54:11.44;1:55:9.23",
        "pkb": "1:18:-5.92;1:20:-6.39;1:30:-3.95;1:38:-3.68;1:42:-3.95;1:53:-6.28;1:54:-6.34;1:55:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside",
            "KEGG: C16373"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H28O20",
        "id": "cpd15089",
        "inchikey": "QOHDMYMGZLODBT-HMYIHKNWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.0,
        "name": "Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.46;1:19:6.39;1:20:8.14;1:35:3.47;1:42:19.77;1:45:2.82;1:49:12.45;1:50:11.55",
        "pkb": "1:18:-5.87;1:19:-5.97;1:20:-6.39;1:49:-3.95;1:50:-6.34",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl- CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl- CoA; (2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl-CoA; (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,6,9,12,15,18,21-heptaenoyl-CoA; (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA",
            "AlgaGEM: S__40_2E_44_6Z_44_9Z_44_12Z_44_15Z_44_18Z_44_21Z_41__45_Tetracosahepta_45_2_44_6_44_9_44_12_44_15_44_18_44_21_45_enoyl_45_CoA_c",
            "AraGEM: S__40_2E_44_6Z_44_9Z_44_12Z_44_15Z_44_18Z_44_21Z_41__45_Tetracosahepta_45_2_44_6_44_9_44_12_44_15_44_18_44_21_45_enoyl_45_CoA_c",
            "KEGG: C16374",
            "MetaCyc: CPD-17386",
            "iRS1563: M_C16374_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 16.33,
        "deltagerr": 3.89,
        "formula": "C45H64N7O17P3S",
        "id": "cpd15090",
        "inchikey": "NVOWZIBKQIWTDG-ADUCOSNASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1100.0,
        "name": "(2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl- CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:3.27;1:53:12.61;1:56:0.92;1:57:5.94;1:71:0.83",
        "pkb": "1:53:-3.87;1:63:-1.06;1:65:4.89;1:67:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21- enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21- enoyl-CoA; (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA",
            "KEGG: C16375"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -21.03,
        "deltagerr": 3.65,
        "formula": "C45H66N7O18P3S",
        "id": "cpd15091",
        "inchikey": "JJCGUWRDULVWQG-MOYVEXGTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.0,
        "name": "(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21- enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:3.27;1:54:12.61;1:57:0.92;1:58:5.94;1:72:0.83",
        "pkb": "1:54:-3.87;1:64:-1.06;1:66:4.89;1:68:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA; (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl-CoA; (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA",
            "KEGG: C16376",
            "MetaCyc: CPD-17388"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -31.85,
        "deltagerr": 3.75,
        "formula": "C45H64N7O18P3S",
        "id": "cpd15092",
        "inchikey": "DNHDPAXPQGYGIJ-KWFBMMABSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1116.0,
        "name": "(6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.98;1:47:3.27;1:57:0.92;1:58:5.94;1:72:0.83",
        "pkb": "1:64:-1.06;1:66:4.89;1:68:-7.46",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA; (2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoyl-CoA; (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA",
            "AlgaGEM: S__40_2E_44_6Z_44_9Z_44_12Z_44_15Z_44_18Z_41__45_Tetracosahexa_45_2_44_6_44_9_44_12_44_15_44_18_45_enoyl_45_CoA_c",
            "AraGEM: S__40_2E_44_6Z_44_9Z_44_12Z_44_15Z_44_18Z_41__45_Tetracosahexa_45_2_44_6_44_9_44_12_44_15_44_18_45_enoyl_45_CoA_c",
            "KEGG: C16387",
            "MetaCyc: CPD-18492",
            "iRS1563: M_C16387_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 17.32,
        "deltagerr": 3.7,
        "formula": "C45H66N7O17P3S",
        "id": "cpd15093",
        "inchikey": "UYOKHWFEUAJFMG-UIYHDVLFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1102.0,
        "name": "(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:3.27;1:53:12.61;1:56:0.92;1:57:5.94;1:71:0.83",
        "pkb": "1:53:-3.87;1:63:-1.06;1:65:4.89;1:67:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA",
            "KEGG: C16388",
            "iRS1563: M_C16388_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -676.43,
        "deltagerr": 4.52,
        "formula": "C45H68N7O18P3S",
        "id": "cpd15094",
        "inchikey": "NNEPPYNERZEJEE-PJAVOEQDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1120.0,
        "name": "(6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:47:3.27;1:54:12.61;1:57:0.92;1:58:5.94;1:72:0.83",
        "pkb": "1:54:-3.87;1:64:-1.06;1:66:4.89;1:68:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA; (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosa-6,9,12,15,18-pentaenoyl-CoA; (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA",
            "KEGG: C16389",
            "MetaCyc: CPD-18494",
            "iRS1563: M_C16389_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -30.86,
        "deltagerr": 3.57,
        "formula": "C45H66N7O18P3S",
        "id": "cpd15095",
        "inchikey": "UIAGUJIMVQPSDP-QOJZHLSOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.0,
        "name": "(6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.98;1:47:3.27;1:57:0.92;1:58:5.94;1:72:0.83",
        "pkb": "1:64:-1.06;1:66:4.89;1:68:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-(Hydroxymethyl)glutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-(Hydroxymethyl)glutarate; (S)-2-hydroxymethylglutarate",
            "CornCyc: CPD-9438",
            "KEGG: C16390",
            "MetaCyc: CPD-9438"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -197.76,
        "deltagerr": 0.4,
        "formula": "C6H8O5",
        "id": "cpd15096",
        "inchikey": "XPQIPNORJZZYPV-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "(S)-2-(Hydroxymethyl)glutarate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:3.68;1:10:15.51;1:11:4.44",
        "pkb": "1:10:-2.70",
        "smiles": "O=C([O-])CC[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Trinitrotoluene; 2,4,6-trinitrotoluene; TNT; Trinitrotoluene",
            "AraCyc: CPD-9138",
            "CornCyc: CPD-9138",
            "KEGG: C16391",
            "MetaCyc: CPD-9138",
            "PlantCyc: CPD-9138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N3O6",
        "id": "cpd15097",
        "inchikey": "SPSSULHKWOKEEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Trinitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:16.01",
        "pkb": "",
        "smiles": "Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxylamino-2,6-dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-HADNT; 4-Hydroxylamino-2,6-dinitrotoluene; 4-hydroxylamino-2,6-dinitrotoluene",
            "AraCyc: CPD-10457",
            "CornCyc: CPD-10457",
            "KEGG: C16392",
            "MetaCyc: CPD-10457",
            "PlantCyc: CPD-10457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N3O5",
        "id": "cpd15098",
        "inchikey": "HTTDEAQRSCMCQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "4-Hydroxylamino-2,6-dinitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:11.79;1:15:18.96",
        "pkb": "1:9:2.48;1:15:-3.07",
        "smiles": "Cc1c([N+](=O)[O-])cc(NO)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxylamino-4,6-dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-HADNT; 2-Hydroxylamino-4,6-dinitrotoluene; 2-hydroxylamino-4,6-dinitrotoluene",
            "AraCyc: CPD-10447",
            "CornCyc: CPD-10447",
            "KEGG: C16393",
            "MetaCyc: CPD-10447",
            "PlantCyc: CPD-10447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N3O5",
        "id": "cpd15099",
        "inchikey": "KONVLHWTMAMGAA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "2-Hydroxylamino-4,6-dinitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:11.56;1:15:18.93",
        "pkb": "1:14:1.83;1:15:-3.08",
        "smiles": "Cc1c(NO)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Amino-2,6-dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-2,6-dinitrotoluene; 4-amino-2,6-dinitrotoluene",
            "AraCyc: CPD-10455",
            "CornCyc: CPD-10455",
            "KEGG: C16394",
            "MetaCyc: CPD-10455",
            "PlantCyc: CPD-10455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N3O4",
        "id": "cpd15100",
        "inchikey": "KQRJATLINVYHEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "4-Amino-2,6-dinitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.31",
        "pkb": "1:9:0.15",
        "smiles": "Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4,6-dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ADNT; 2-Amino-4,6-dinitrotoluene; 2-amino-4,6-dinitrotoluene",
            "AraCyc: CPD-10450",
            "CornCyc: CPD-10450",
            "KEGG: C16395",
            "MetaCyc: CPD-10450",
            "PlantCyc: CPD-10450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N3O4",
        "id": "cpd15101",
        "inchikey": "IEEJAAUSLQCGJH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "2-Amino-4,6-dinitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:18.29",
        "pkb": "1:14:-0.53",
        "smiles": "Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Diamino-6-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diamino-6-nitrotoluene",
            "KEGG: C16396",
            "TS_Athaliana: met364_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N3O2",
        "id": "cpd15102",
        "inchikey": "DFZSBQYOXAUYCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2,4-Diamino-6-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:3.10;1:12:0.58",
        "smiles": "Cc1c(N)cc(N)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Diamino-4-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diamino-4-nitrotoluene",
            "KEGG: C16397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N3O2",
        "id": "cpd15103",
        "inchikey": "SPOWAUDUGZVURQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2,6-Diamino-4-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:2.62;1:12:0.28",
        "smiles": "Cc1c(N)cc([N+](=O)[O-])cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-nitrotoluene; 5-Nitro-o-toluidine",
            "KEGG: C16398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8N2O2",
        "id": "cpd15104",
        "inchikey": "DSBIJCMXAIKKKI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "2-Amino-4-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:1.73",
        "smiles": "Cc1ccc([N+](=O)[O-])cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Diamino-6-hydroxylaminotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diamino-6-hydroxylaminotoluene",
            "KEGG: C16399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.09,
        "deltagerr": 1.54,
        "formula": "C7H11N3O",
        "id": "cpd15105",
        "inchikey": "DAAYGLKRMDTNSS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "2,4-Diamino-6-hydroxylaminotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.31;1:11:15.32",
        "pkb": "1:8:5.90;1:9:4.11;1:10:1.83;1:11:-2.66",
        "smiles": "Cc1c(N)cc(N)cc1NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Triaminotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Triaminotoluene",
            "KEGG: C16400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.94,
        "deltagerr": 1.8,
        "formula": "C7H11N3",
        "id": "cpd15106",
        "inchikey": "YYDRNPOEMZZTPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "2,4,6-Triaminotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:3.75;1:9:6.16;1:10:1.43",
        "smiles": "Cc1c(N)cc(N)cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylphloroglucinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Trihydroxytoluene; 2-Methylphloroglucinol",
            "KEGG: C16401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.65,
        "deltagerr": 1.5,
        "formula": "C7H8O3",
        "id": "cpd15107",
        "inchikey": "BPHYZRNTQNPLFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "2-Methylphloroglucinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.52;1:9:10.75;1:10:11.97",
        "pkb": "1:8:-5.35;1:9:-5.32;1:10:-5.35",
        "smiles": "Cc1c(O)cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dihydroxylamino-6-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxylamino-6-nitrotoluene",
            "KEGG: C16402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N3O4",
        "id": "cpd15108",
        "inchikey": "CJOXQEXJXBLWDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "2,4-Dihydroxylamino-6-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.43;1:12:12.71;1:13:15.26;1:14:14.49",
        "pkb": "1:9:4.21;1:12:2.37;1:13:-2.89;1:14:-2.89",
        "smiles": "Cc1c(NO)cc(NO)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Amino-2-hydroxylamino-6-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-2-hydroxylamino-6-nitrotoluene",
            "KEGG: C16403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N3O3",
        "id": "cpd15109",
        "inchikey": "VQMWRUKXHJGSIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "4-Amino-2-hydroxylamino-6-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.00;1:13:14.86",
        "pkb": "1:9:1.28;1:12:3.84;1:13:-2.86",
        "smiles": "Cc1c(NO)cc(N)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinocembrin chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinocembrin chalcone; pinocembrin chalcone",
            "AraCyc: CPD-6993",
            "BrachyCyc: CPD-6993",
            "ChlamyCyc: CPD-6993",
            "KEGG: C16404",
            "MetaCyc: CPD-6993"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.3,
        "deltagerr": 3.08,
        "formula": "C15H11O4",
        "id": "cpd15110",
        "inchikey": "LOYXTWZXLWHMBX-VOTSOKGWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Pinocembrin chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.62;1:8:8.24;1:9:7.00",
        "pkb": "1:7:-6.33;1:8:-6.62;1:9:-6.62;1:12:-7.59",
        "smiles": "O=C(/C=C/c1ccccc1)c1c([O-])cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homoeriodictyol chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: Homoeriodictyol chalcone",
            "AraGEM: S_Homoeriodictyol_32_chalcone_c",
            "KEGG: C16405",
            "iRS1563: M_C16405_c",
            "iRS1597: C16405_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.88,
        "deltagerr": 3.66,
        "formula": "C16H13O6",
        "id": "cpd15111",
        "inchikey": "WQWVIIRCVOZVPN-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Homoeriodictyol chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.28;1:8:8.22;1:9:7.00;1:20:9.86",
        "pkb": "1:7:-6.33;1:8:-6.62;1:9:-6.62;1:12:-7.59;1:20:-5.49;1:21:-4.89",
        "smiles": "COc1cc(/C=C/C(=O)c2c([O-])cc(O)cc2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phlorizin chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: Chalcone 2'-O-glucoside; Phlorizin chalcone; chalcone 2'-O-glucoside",
            "KEGG: C16406",
            "MetaCyc: CPD-8062",
            "PlantCyc: CPD-8062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.1,
        "deltagerr": 2.05,
        "formula": "C21H22O10",
        "id": "cpd15112",
        "inchikey": "WQCWELFQKXIPCN-QNLFZRGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Phlorizin chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.14;1:11:8.58;1:20:15.03;1:21:13.20;1:22:14.42;1:23:12.20;1:31:9.22",
        "pkb": "1:10:-6.67;1:11:-6.38;1:14:-4.40;1:20:-2.98;1:21:-3.65;1:22:-3.68;1:23:-3.95;1:31:-6.35",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THC 4'-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4,4',6'-Tetrahydroxychalcone 4'-O-beta-D-glucoside; 2',4,4',6'-Tetrahydroxychalcone 4'-O-glucoside; Chalconaringenin 4'-glucoside; THC 4'-glucoside",
            "KEGG: C16407"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.81,
        "deltagerr": 3.35,
        "formula": "C21H21O10",
        "id": "cpd15113",
        "inchikey": "ZYUSTWOCCKABCY-JSYAWONVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "THC 4'-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.10;1:18:8.15;1:20:6.90;1:28:14.42;1:29:15.03;1:30:13.20;1:31:12.20",
        "pkb": "1:16:-6.35;1:18:-6.67;1:20:-6.67;1:22:-4.40;1:28:-3.68;1:29:-2.98;1:30:-3.65;1:31:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)c1c([O-])cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHC 4'-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,4,4',6'-Pentahydroxychalcone 4'-O-beta-D-glucoside; 2',3,4,4',6'-Peptahydroxychalcone 4'-O-glucoside; PHC 4'-O-glucoside",
            "KEGG: C16408"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -160.05,
        "deltagerr": 3.7,
        "formula": "C21H21O11",
        "id": "cpd15114",
        "inchikey": "GZTXEEPKLNRIEL-LYXDKPSQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "PHC 4'-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.07;1:18:8.15;1:20:6.90;1:28:14.42;1:29:15.03;1:30:13.27;1:31:12.58;1:32:12.01",
        "pkb": "1:16:-6.68;1:18:-6.67;1:20:-6.67;1:28:-3.68;1:29:-2.98;1:30:-3.65;1:31:-3.95;1:32:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)c1c([O-])cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aureusidin 6-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Aureusidin 6-O-beta-D-glucoside; Aureusidin 6-O-glucoside; aureusidin 6-O-glucoside",
            "KEGG: C16409",
            "MetaCyc: CPD-8634",
            "PlantCyc: CPD-8634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -179.3,
        "deltagerr": 3.02,
        "formula": "C21H20O11",
        "id": "cpd15115",
        "inchikey": "AMJCTDBATIKENQ-YRDFTBLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "Aureusidin 6-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:11.98;1:18:8.95;1:20:8.22;1:29:14.42;1:30:13.25;1:31:12.54;1:32:15.03",
        "pkb": "1:17:-6.31;1:18:-6.70;1:20:-5.25;1:23:-4.40;1:29:-3.68;1:30:-3.65;1:31:-3.95;1:32:-2.98",
        "smiles": "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bracteatin 6-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Bracteatin 6-O-beta-D-glucoside; Bracteatin 6-O-glucoside; bracteatin 6-O-glucoside",
            "KEGG: C16410",
            "MetaCyc: CPD-8635",
            "PlantCyc: CPD-8635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -228.57,
        "deltagerr": 3.47,
        "formula": "C21H20O12",
        "id": "cpd15116",
        "inchikey": "SFXSFWVZPKEDPA-KJOZQHLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Bracteatin 6-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:11.30;1:18:8.66;1:20:8.06;1:29:13.95;1:30:13.15;1:31:12.25;1:32:14.53;1:33:15.07",
        "pkb": "1:17:-6.01;1:18:-7.01;1:20:-5.25;1:29:-3.68;1:30:-3.65;1:31:-3.95;1:32:-2.98;1:33:-6.01",
        "smiles": "O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4',6,6'-Tetranitro-2,2'-azoxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4',6,6'-Tetranitro-2,2'-azoxytoluene",
            "KEGG: C16411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10N6O9",
        "id": "cpd15117",
        "inchikey": "CSQSPVBKKCHHDS-NXVVXOECSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "4,4',6,6'-Tetranitro-2,2'-azoxytoluene",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.47;1:21:1.49",
        "pkb": "1:2:-7.24",
        "smiles": "Cc1c(/N=[N+](\\[O-])c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4',6,6'-Tetranitro-2',4-azoxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4',6,6'-Tetranitro-2',4-azoxytoluene",
            "KEGG: C16412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10N6O9",
        "id": "cpd15118",
        "inchikey": "XDCFBFUDTDVION-NXVVXOECSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "2,4',6,6'-Tetranitro-2',4-azoxytoluene",
        "notes": [
            "GC"
        ],
        "pka": "1:10:17.54;1:19:1.53",
        "pkb": "1:2:-7.27",
        "smiles": "Cc1c(/N=[N+](\\[O-])c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',6,6'-Tetranitro-4,4'-azoxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',6,6'-Tetranitro-4,4'-azoxytoluene",
            "KEGG: C16413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10N6O9",
        "id": "cpd15119",
        "inchikey": "JZBHIQAXJAFHNP-NXVVXOECSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "2,2',6,6'-Tetranitro-4,4'-azoxytoluene",
        "notes": [
            "GC"
        ],
        "pka": "1:10:17.56;1:19:1.53",
        "pkb": "1:2:-7.11",
        "smiles": "Cc1c([N+](=O)[O-])cc(/N=[N+](\\[O-])c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene; 4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol",
            "KEGG: C16414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N3O4",
        "id": "cpd15120",
        "inchikey": "FKJGBYBJSUZHRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.05;1:13:14.95;1:14:8.79",
        "pkb": "1:9:5.16;1:12:2.06;1:13:-2.95;1:14:-6.41",
        "smiles": "Cc1c(N)cc(NO)c(O)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxyleucopelargonidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxyleucopelargonidin",
            "AlgaGEM: S_5_45_Deoxyleucopelargonidin_c",
            "AraGEM: S_5_45_Deoxyleucopelargonidin_c",
            "KEGG: C16415",
            "iRS1563: M_C16415_c",
            "iRS1597: C16415_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.12,
        "deltagerr": 2.25,
        "formula": "C15H14O5",
        "id": "cpd15121",
        "inchikey": "NTLUSUFJOUMRLA-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "5-Deoxyleucopelargonidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.74;1:18:12.86;1:19:14.33;1:20:9.13",
        "pkb": "1:10:-4.92;1:17:-5.96;1:18:-3.68;1:19:-3.60;1:20:-5.72",
        "smiles": "Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H](O)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desmethylxanthohumol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one; 2',4,4',6'-tetrahydroxy-3-prenylchalcone; Desmethylxanthohumol; desmethylxanthohumol",
            "KEGG: C16416",
            "MetaCyc: CPD-7120",
            "PlantCyc: CPD-7120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 62.89,
        "deltagerr": 3.58,
        "formula": "C20H19O5",
        "id": "cpd15122",
        "inchikey": "FUSADYLVRMROPL-UXBLZVDNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Desmethylxanthohumol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.60;1:8:8.08;1:9:6.88;1:25:8.95",
        "pkb": "1:7:-6.38;1:8:-6.62;1:9:-6.67;1:12:-7.59;1:25:-6.35",
        "smiles": "CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xanthohumol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one; (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one; 2',4,4'-trihydroxy-6'-methoxy-3-prenylchalcone; Xanthohumol; xanthohumol",
            "KEGG: C16417",
            "MetaCyc: CPD-7119",
            "PlantCyc: CPD-7119"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 85.51,
        "deltagerr": 3.46,
        "formula": "C21H21O5",
        "id": "cpd15123",
        "inchikey": "ORXQGKIUCDPEAJ-YRNVUSSQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Xanthohumol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.48;1:9:7.01;1:25:9.18",
        "pkb": "1:7:-6.43;1:8:-4.90;1:9:-6.72;1:12:-7.62;1:25:-6.35",
        "smiles": "COc1cc(O)c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinobanksin 3-O-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pinobanksin 3-O-acetate",
            "KEGG: C16418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.63,
        "deltagerr": 2.34,
        "formula": "C17H14O6",
        "id": "cpd15124",
        "inchikey": "BJYHZSNSMVEQEH-SJORKVTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Pinobanksin 3-O-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.22;1:17:7.75;1:18:9.38",
        "pkb": "1:10:-4.96;1:17:-6.39;1:18:-5.08;1:21:-7.02;1:23:-8.51",
        "smiles": "CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pinostrobin",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4-benzopyrone; Pinostrobin; pinostrobin",
            "AraCyc: CPD-7028",
            "CornCyc: CPD-7028",
            "KEGG: C16419",
            "MaizeCyc: CPD-7028",
            "MetaCyc: CPD-7028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.68,
        "deltagerr": 2.15,
        "formula": "C16H14O4",
        "id": "cpd15125",
        "inchikey": "ORJDDOBAOGKRJV-CQSZACIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Pinostrobin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.70;1:18:8.69",
        "pkb": "1:10:-5.23;1:17:-4.60;1:18:-5.11;1:19:-7.93",
        "smiles": "COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Acetamido-2-amino-6-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetamido-2-amino-6-nitrotoluene",
            "KEGG: C16420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O3",
        "id": "cpd15126",
        "inchikey": "VVBFFAYCAFLAAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "4-Acetamido-2-amino-6-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.67",
        "pkb": "1:8:1.52;1:15:-5.42",
        "smiles": "CC(=O)Nc1cc(N)c(C)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AI-2",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran-borate; (S)-THMF-borate; AI-2; AI-2 (vibrio); Autoinducer 2; auto inducer 2; autoinducer-2 (vibrio)",
            "KEGG: C16421",
            "MetaCyc: CPD-10777"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10BO7",
        "id": "cpd15127",
        "inchikey": "ACKRRKSNOOISSG-VPENINKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd22814",
        "mass": 193.0,
        "name": "AI-2",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.89;1:11:13.26",
        "pkb": "1:3:-5.80;1:5:-4.61;1:8:-3.94;1:10:-5.03;1:11:-3.93",
        "smiles": "C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hesperetin 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Hesperetin 7-O-glucoside",
            "KEGG: C16422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.25,
        "deltagerr": 2.84,
        "formula": "C22H24O11",
        "id": "cpd15128",
        "inchikey": "ADSYMQORONDIDD-ZJHVPRRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Hesperetin 7-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.87;1:19:9.82;1:21:8.61;1:30:14.40;1:31:13.20;1:32:12.20;1:33:14.98",
        "pkb": "1:19:-5.11;1:21:-5.11;1:24:-4.40;1:30:-3.68;1:31:-3.65;1:32:-3.95;1:33:-2.98",
        "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naringin chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: Naringin chalcone",
            "KEGG: C16423"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.95,
        "deltagerr": 3.45,
        "formula": "C27H31O14",
        "id": "cpd15129",
        "inchikey": "IXVXIWLKOMVSFY-GOZPEMRWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "Naringin chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.15;1:17:9.10;1:19:6.90;1:28:12.72;1:29:14.85;1:39:14.10;1:40:12.10;1:41:13.32",
        "pkb": "1:10:-6.67;1:17:-6.35;1:19:-6.67;1:28:-3.69;1:29:-3.65;1:39:-3.68;1:40:-3.95;1:41:-3.61",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c(C(=O)/C=C/c4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopentenyl-ATP",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentenyl-ATP; Isopentenyladenosine-5'-triphosphate; N6-(Dimethylallyl)adenosine 5'-triphosphate; N6-(delta2-isopentenyl)-adenosine 5'-triphosphate; iPRTP; iPTP; isopentenyladenosine riboside-5'-triphosphate; isopentenyladenosine-5'-triphosphate",
            "AraCyc: CPD-4201",
            "BrachyCyc: CPD-4201",
            "ChlamyCyc: CPD-4201",
            "KEGG: C16424",
            "MetaCyc: CPD-4201"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -440.13,
        "deltagerr": 1.25,
        "formula": "C15H21N5O13P3",
        "id": "cpd15130",
        "inchikey": "OPLVZTYVQUWKHB-SDBHATRESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.0,
        "name": "Isopentenyl-ATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.60;1:25:3.29;1:31:0.90;1:35:7.42;1:36:1.55",
        "pkb": "1:6:-7.59;1:9:-1.11;1:14:-3.85;1:15:4.72",
        "smiles": "CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopentenyl-ADP",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentenyl-ADP; Isopentenyladenosine-5'-diphosphate; Isopnetenyladenosine-5'-diphosphate; N6-(Dimethylallyl)adenosine 5'-diphosphate; N6-(delta2-isopentenyl)-adenosine 5'-diphosphate; iPDP; iPRDP; isopentenyladenosine riboside-5'-diphosphate; isopentenyladenosine-5'-diphosphate",
            "AraCyc: CPD-4203",
            "BrachyCyc: CPD-4203",
            "ChlamyCyc: CPD-4203",
            "KEGG: C16426",
            "MetaCyc: CPD-4203"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -231.94,
        "deltagerr": 1.16,
        "formula": "C15H21N5O10P2",
        "id": "cpd15131",
        "inchikey": "VXMXKDAHJURHEN-SDBHATRESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.0,
        "name": "Isopentenyl-ADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:25:2.22;1:31:7.42;1:32:1.77",
        "pkb": "1:6:-7.59;1:9:-1.11;1:14:-3.85;1:15:4.71;1:18:-3.67",
        "smiles": "CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopentenyl adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentenyl adenosine; iPA; isopentenyl adenosine",
            "AraCyc: CPD-4207",
            "BrachyCyc: CPD-4207",
            "CornCyc: CPD-4207",
            "KEGG: C16427",
            "MetaCyc: CPD-4207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 188.3,
        "deltagerr": 1.14,
        "formula": "C15H21N5O4",
        "id": "cpd15132",
        "inchikey": "USVMJSALORZVDV-SDBHATRESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Isopentenyl adenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:16:16.57;1:17:13.89;1:24:14.77",
        "pkb": "1:6:-7.93;1:7:-5.00;1:9:-1.11;1:14:-3.85;1:15:3.72;1:16:-7.56;1:17:-3.67;1:24:-2.98",
        "smiles": "CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Zeatin riboside triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ZTP; tZRTP; trans-Zeatin riboside triphosphate; trans-zeatin riboside triphosphate; zeatin triphosphate",
            "AraCyc: CPD-4202",
            "BrachyCyc: CPD-4202",
            "ChlamyCyc: CPD-4202",
            "KEGG: C16428",
            "MetaCyc: CPD-4202"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -477.54,
        "deltagerr": 1.2,
        "formula": "C15H21N5O14P3",
        "id": "cpd15133",
        "inchikey": "AOFQQLZNDSBFLN-HNNGNKQASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "trans-Zeatin riboside triphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.60;1:25:3.29;1:31:0.90;1:35:7.42;1:36:1.55",
        "pkb": "1:6:-7.59;1:9:-1.11;1:14:-3.85;1:15:4.72",
        "smiles": "C/C(=C\\CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Zeatin riboside diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ZDP; tZRDP; trans-Zeatin riboside diphosphate; trans-zeatin riboside diphosphate; zeatin diphosphate",
            "AraCyc: CPD-4204",
            "BrachyCyc: CPD-4204",
            "ChlamyCyc: CPD-4204",
            "KEGG: C16429",
            "MetaCyc: CPD-4204"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -269.35,
        "deltagerr": 1.1,
        "formula": "C15H21N5O11P2",
        "id": "cpd15134",
        "inchikey": "MXFPFNSSZYNJGX-HNNGNKQASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "trans-Zeatin riboside diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:25:2.22;1:31:7.42;1:32:1.77",
        "pkb": "1:6:-7.59;1:9:-1.11;1:14:-3.85;1:15:4.71;1:18:-3.67",
        "smiles": "C/C(=C\\CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Zeatin riboside monoiphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-Zeatin riboside monoiphosphate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21N5O8P",
        "id": "cpd15135",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "trans-Zeatin riboside monoiphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "trans-Zeatin riboside",
        "abstract_compound": null,
        "aliases": [
            "Name: ZR; trans-Zeatin riboside; trans-zeatin riboside; zeatin riboside",
            "AraCyc: CPD-4208",
            "BrachyCyc: CPD-4208",
            "CornCyc: CPD-4208",
            "KEGG: C16431",
            "MetaCyc: CPD-4208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.89,
        "deltagerr": 1.09,
        "formula": "C15H21N5O5",
        "id": "cpd15136",
        "inchikey": "GOSWTRUMMSCNCW-HNNGNKQASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "trans-Zeatin riboside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:16:16.59;1:18:13.87;1:20:14.65;1:25:15.29",
        "pkb": "1:6:-7.59;1:9:-1.11;1:14:-3.85;1:15:3.72;1:16:-7.57;1:18:-3.67;1:20:-2.98;1:25:-2.73",
        "smiles": "C/C(=C\\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyectoine",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate; 5-Hydroxyectoine; 5-hydroxyectoine",
            "KEGG: C16432",
            "MetaCyc: CPD-19755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.06,
        "deltagerr": 2.08,
        "formula": "C6H10N2O3",
        "id": "cpd15137",
        "inchikey": "KIIBBJKLKFTNQO-WHFBIAKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "5-Hydroxyectoine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.55;1:7:2.48;1:11:13.98",
        "pkb": "1:2:9.25;1:11:-3.37",
        "smiles": "CC1=[NH+][C@H](C(=O)[O-])[C@@H](O)CN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_95",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoleucine",
            "JM_Creinhardtii: Ile; Ile_c",
            "KEGG: C16434",
            "iAG612: cbs_368",
            "iAO358: cll_95"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.93,
        "deltagerr": 0.45,
        "formula": "C6H13NO2",
        "id": "cpd15139",
        "inchikey": "AGPKZVBTJJNPAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.79",
        "pkb": "1:4:9.59",
        "smiles": "CCC(C)C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_484",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Proline; Proline",
            "JM_Creinhardtii: Pro; Pro_c",
            "KEGG: C16435",
            "iAG612: cbs_494",
            "iAO358: cll_484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.54,
        "deltagerr": 0.94,
        "formula": "C5H9NO2",
        "id": "cpd15140",
        "inchikey": "ONIBWKKTOPOVIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Proline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.94",
        "pkb": "1:5:11.33",
        "smiles": "O=C([O-])C1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_96",
        "abstract_compound": null,
        "aliases": [
            "Name: Valine",
            "JM_Creinhardtii: Val; Val_c",
            "KEGG: C16436",
            "iAG612: cbs_527",
            "iAO358: cll_96"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.49,
        "deltagerr": 0.44,
        "formula": "C5H11NO2",
        "id": "cpd15141",
        "inchikey": "KZSNJWFQEVHDMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "Valine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.72",
        "pkb": "1:4:9.60",
        "smiles": "CC(C)C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_443",
        "abstract_compound": null,
        "aliases": [
            "Name: Asparagine; DL-Asparagine",
            "JM_Creinhardtii: Asn",
            "KEGG: C16438",
            "iAO358: cll_443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.31,
        "deltagerr": 0.59,
        "formula": "C4H8N2O3",
        "id": "cpd15142",
        "inchikey": "DCXYFEDJOCDNAF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Asparagine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.00;1:8:16.09",
        "pkb": "1:4:8.43;1:9:-2.92",
        "smiles": "NC(=O)CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_94",
        "abstract_compound": null,
        "aliases": [
            "Name: Leucine",
            "JM_Creinhardtii: Leu; Leu_c",
            "KEGG: C16439",
            "iAG612: cbs_399",
            "iAO358: cll_94"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.87,
        "deltagerr": 0.45,
        "formula": "C6H13NO2",
        "id": "cpd15143",
        "inchikey": "ROHFNLRQFUQHCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "Leucine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.79",
        "pkb": "1:4:9.52",
        "smiles": "CC(C)CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Zeatin riboside monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: cZRMP; cis-Zeatin riboside monophosphate; cis-zeatin riboside monophosphate",
            "AraCyc: CPD-4443",
            "BrachyCyc: CPD-4443",
            "CornCyc: CPD-4443",
            "KEGG: C16441",
            "MetaCyc: CPD-4443"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -60.73,
        "deltagerr": 1.07,
        "formula": "C15H20N5O8P",
        "id": "cpd15145",
        "inchikey": "IRILMCCKFANGJQ-BAJUWZQUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "cis-Zeatin riboside monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:12.46;1:23:13.95;1:26:1.23;1:27:6.26;1:29:15.19",
        "pkb": "1:6:3.71;1:8:-7.59;1:14:-1.11;1:22:-3.85;1:23:-3.67;1:29:-2.73",
        "smiles": "C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asbestos",
        "abstract_compound": null,
        "aliases": [
            "Name: Asbestos",
            "KEGG: C16442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd15146",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Asbestos",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Zeatin-7-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-Zeatin-7-beta-D-glucoside",
            "AraGEM: S_trans_45_Zeatin_45_7_45_beta_45_D_45_glucoside_c",
            "KEGG: C16443",
            "iRS1563: M_C16443_c",
            "iRS1597: C16443_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.07,
        "deltagerr": 1.09,
        "formula": "C16H23N5O6",
        "id": "cpd15147",
        "inchikey": "HTDHRCLVWUEXIS-HNVSNYHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "trans-Zeatin-7-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.37;1:9:13.27;1:10:12.36;1:11:14.87;1:27:15.41",
        "pkb": "1:7:-3.67;1:9:-3.65;1:10:-3.85;1:11:-2.98;1:12:3.33;1:20:-2.68;1:27:-2.73",
        "smiles": "C/C(=C\\CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzidine",
            "KEGG: C16444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.6,
        "deltagerr": 1.43,
        "formula": "C12H12N2",
        "id": "cpd15148",
        "inchikey": "HFACYLZERDEVSX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Benzidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.73;1:14:3.65",
        "smiles": "Nc1ccc(-c2ccc(N)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrozeatin riboside monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrozeatin riboside monophosphate",
            "KEGG: C16445"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -58.74,
        "deltagerr": 0.95,
        "formula": "C15H22N5O8P",
        "id": "cpd15149",
        "inchikey": "PHZVBJISZSHIRV-YXYADJKSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Dihydrozeatin riboside monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:18:13.97;1:24:1.23;1:25:6.26;1:29:15.49",
        "pkb": "1:6:-7.56;1:9:-1.10;1:14:-3.85;1:15:3.75;1:18:-3.67;1:29:-2.59",
        "smiles": "CC(CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlornaphazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlornaphazine; N,N-Bis(2-chloroethyl)-2-naphthylamine",
            "KEGG: C16446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 196.21,
        "deltagerr": 2.2,
        "formula": "C14H15Cl2N",
        "id": "cpd15150",
        "inchikey": "XCDXSSFOJZZGQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Chlornaphazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:1.85",
        "smiles": "ClCCN(CCCl)c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrozeatin riboside",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrozeatin riboside",
            "KEGG: C16447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.88,
        "deltagerr": 0.99,
        "formula": "C15H23N5O5",
        "id": "cpd15151",
        "inchikey": "DBVVQDGIJAUEAZ-YXYADJKSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Dihydrozeatin riboside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.45;1:16:17.74;1:18:13.88;1:20:14.71;1:25:15.56",
        "pkb": "1:6:-7.56;1:9:-1.10;1:14:-3.85;1:15:3.76;1:16:-6.48;1:18:-3.67;1:20:-2.98;1:25:-2.59",
        "smiles": "CC(CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrozeatin-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrozeatin-O-glucoside; dihydrozeatin-O-glucoside",
            "AraCyc: CPD-4617",
            "BrachyCyc: CPD-4617",
            "CornCyc: CPD-4617",
            "KEGG: C16448",
            "MetaCyc: CPD-4617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.38,
        "deltagerr": 3.19,
        "formula": "C16H25N5O6",
        "id": "cpd15152",
        "inchikey": "QRZHDHJUYBONQQ-JSYMRTRDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "Dihydrozeatin-O-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.21;1:9:14.42;1:10:13.20;1:11:15.03;1:16:9.87",
        "pkb": "1:6:-3.95;1:9:-3.68;1:10:-3.65;1:11:-2.98;1:15:-0.57;1:17:-8.01;1:18:4.07",
        "smiles": "C[C@@H](CCNc1ncnc2[nH]cnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Zeatin riboside",
        "abstract_compound": null,
        "aliases": [
            "Name: cZR; cis-Zeatin riboside; cis-zeatin riboside",
            "AraCyc: CPD-4442",
            "BrachyCyc: CPD-4442",
            "CornCyc: CPD-4442",
            "KEGG: C16449",
            "MetaCyc: CPD-4442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 150.89,
        "deltagerr": 1.09,
        "formula": "C15H21N5O5",
        "id": "cpd15153",
        "inchikey": "GOSWTRUMMSCNCW-BAJUWZQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "cis-Zeatin riboside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.59;1:22:12.45;1:23:13.87;1:24:15.29;1:25:14.65",
        "pkb": "1:6:3.72;1:8:-7.59;1:14:-1.11;1:15:-7.57;1:22:-3.85;1:23:-3.67;1:24:-2.73;1:25:-2.98",
        "smiles": "C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Butadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Butadiene; 1,3-butadiene; butadiene; divinyl",
            "KEGG: C16450",
            "MetaCyc: BUTADIENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.72,
        "deltagerr": 0.79,
        "formula": "C4H6",
        "id": "cpd15154",
        "inchikey": "KAKZBPTYRLMSJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 54.0,
        "name": "1,3-Butadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coal-tar pitches",
        "abstract_compound": null,
        "aliases": [
            "Name: Coal-tar pitch; Coal-tar pitches",
            "KEGG: C16451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd15155",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Coal-tar pitches",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NNN",
        "abstract_compound": null,
        "aliases": [
            "Name: N'-Nitrosonornicotine; NNN",
            "KEGG: C16452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O",
        "id": "cpd15156",
        "inchikey": "XKABJYQDMJTNGQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "NNN",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:4.79;1:13:2.93",
        "smiles": "O=NN1CCCC1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NNK (carcinogen)",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone; 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one; 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone; 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one; NMK; NNK; NNK (carcinogen)",
            "KEGG: C16453",
            "MetaCyc: CPD-21234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O2",
        "id": "cpd15157",
        "inchikey": "FLAQQSHRLBFIEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "NNK (carcinogen)",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.15",
        "pkb": "1:1:4.26;1:13:-9.27;1:15:3.96",
        "smiles": "CN(CCCC(=O)c1cccnc1)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Radon-222",
        "abstract_compound": null,
        "aliases": [
            "Name: Radon-222",
            "KEGG: C16454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Rn",
        "id": "cpd15158",
        "inchikey": "SYUHGPGVQRZVTB-IGMARMGPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "Radon-222",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[222Rn]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Radium-224",
        "abstract_compound": null,
        "aliases": [
            "Name: Radium-224; Radium-226; Radium-228",
            "KEGG: C16455; C16456; C16457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2Ra",
        "id": "cpd15159",
        "inchikey": "DQXWBJUMYKQGMA-AEAMRFAVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "Radium-224",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[228RaH2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Radium-226",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ra",
        "id": "cpd15160",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "Radium-226",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Radium-228",
        "abstract_compound": null,
        "aliases": null,
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ra",
        "id": "cpd15161",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "Radium-228",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Shale oils",
        "abstract_compound": null,
        "aliases": [
            "Name: Oil shale; Shale oils; oil shale",
            "KEGG: C16458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd15162",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Shale oils",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quartz",
        "abstract_compound": null,
        "aliases": [
            "Name: Crystalline silica; Quartz",
            "KEGG: C16459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2Si",
        "id": "cpd15163",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Quartz",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beryllium",
        "abstract_compound": null,
        "aliases": [
            "Name: Beryllium",
            "KEGG: C16460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2Be",
        "id": "cpd15164",
        "inchikey": "RWASOQSEFLDYLC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "Beryllium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[BeH2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3,7-dimethyl-2,6-octadienoate; (2E)-3,7-dimethyl-2,6-octadienoic acid; 3,7-Dimethylocta-2,6-dienoate; 3,7-dimethyl-2,6-octadienoic acid; Geranate; Geranic acid; geranate; geranic acid; neric acid; nerolate; nerolic acid",
            "AraCyc: CPD-7618",
            "BrachyCyc: CPD-7618",
            "CornCyc: CPD-7618",
            "KEGG: C16461",
            "MetaCyc: CPD-7618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 110.28,
        "deltagerr": 1.04,
        "formula": "C10H15O2",
        "id": "cpd15165",
        "inchikey": "ZHYZQXUYZJNEHD-VQHVLOKHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "Geranic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.06",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citronellate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-Dimethyl-6-octenoic acid; Citronellate; Citronellic acid",
            "KEGG: C16462"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.27,
        "deltagerr": 0.8,
        "formula": "C10H17O2",
        "id": "cpd15166",
        "inchikey": "GJWSUKYXUMVMGX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "Citronellate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.19",
        "pkb": "",
        "smiles": "CC(C)=CCCC(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdiGMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-Cyclic diGMP; 3',5'-Cyclic diguanylic acid; Bis-(3',5')-cyclic diGMP; Cyclic di-3',5'-guanylate; c-di-GMP; c-di-guanylate; cdiGMP; cyclic bis(3' -> 5') dimeric GMP; cyclic di-3',5'-GMP; cyclic di-3',5'-guanylate",
            "EcoCyc: C-DI-GMP",
            "KEGG: C16463",
            "MetaCyc: C-DI-GMP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N10O14P2",
        "id": "cpd15167",
        "inchikey": "PKFDLKSEZWEFGL-MHARETSRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 688.0,
        "name": "cdiGMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.86;1:17:12.29;1:22:1.54;1:35:10.45;1:40:12.89;1:45:2.14",
        "pkb": "1:4:-0.21;1:17:-3.87;1:27:-0.80;1:40:-3.87",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@@H]4[C@@H](COP(=O)([O-])O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citronellyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Citronellyl-CoA; citronellyll-CoA; citronellyll-coenzyme A",
            "KEGG: C16464",
            "MetaCyc: CPD-12896"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -754.69,
        "deltagerr": 3.65,
        "formula": "C31H48N7O17P3S",
        "id": "cpd15168",
        "inchikey": "VDDADDVBKMQECN-OUDFDEKCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "Citronellyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:32:3.27;1:39:12.61;1:42:0.92;1:43:5.94;1:57:0.83",
        "pkb": "1:39:-3.87;1:49:-1.06;1:51:4.89;1:53:-7.46",
        "smiles": "CC(C)=CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Geranyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-geranyl-CoA; geranoyl-coA; trans-Geranyl-CoA",
            "KEGG: C16465",
            "MetaCyc: CPD-1827",
            "TS_Athaliana: met365_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -275.89,
        "deltagerr": 2.5,
        "formula": "C31H46N7O17P3S",
        "id": "cpd15169",
        "inchikey": "FWLPCGPDGSQPGT-WJGFBNMQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "trans-Geranyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:3.27;1:39:12.61;1:42:0.92;1:43:5.94;1:57:0.83",
        "pkb": "1:39:-3.87;1:49:-1.06;1:51:4.89;1:53:-7.46",
        "smiles": "CC(C)=CCC/C(C)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methyl-3-oxo-6-octenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methyl-3-oxo-6-octenoyl-CoA; 7-methyl-3-oxo-6-octenoyl-CoA; 7-methyl-3-oxooct-6-enoyl-CoA",
            "AlgaGEM: S_7_45_Methyl_45_3_45_oxo_45_6_45_octenoyl_45_CoA_c",
            "AraGEM: S_7_45_Methyl_45_3_45_oxo_45_6_45_octenoyl_45_CoA_c",
            "KEGG: C16466",
            "MetaCyc: CPD-12897",
            "TS_Athaliana: met366_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -344.76,
        "deltagerr": 2.27,
        "formula": "C30H44N7O18P3S",
        "id": "cpd15170",
        "inchikey": "LPMIXVANMSEERY-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "7-Methyl-3-oxo-6-octenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.98;1:32:3.27;1:42:0.92;1:43:5.94;1:57:0.83",
        "pkb": "1:49:-1.06;1:51:4.89;1:53:-7.46",
        "smiles": "CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Prenyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-Prenyl-tRNA; tRNA containing N6-(cis-hydroxy)isopentenyladenosine",
            "KEGG: C16467"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34N5O20P3R2",
        "id": "cpd15171",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-Prenyl-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-5-Methylhexa-2,4-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-5-Methylhexa-2,4-dienoyl-CoA; (2E)-5-methylhexa-2,4-dienoyl-CoA",
            "AraGEM: S__40_2E_41__45_5_45_Methylhexa_45_2_44_4_45_dienoyl_45_CoA_c",
            "KEGG: C16468",
            "MetaCyc: CPD-12904",
            "TS_Athaliana: met367_c",
            "iRS1563: M_C16468_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -741.75,
        "deltagerr": 3.67,
        "formula": "C28H40N7O17P3S",
        "id": "cpd15172",
        "inchikey": "IFMYVRQEHQTINS-MEOYLLPMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 872.0,
        "name": "(2E)-5-Methylhexa-2,4-dienoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:29:3.27;1:36:12.61;1:39:0.92;1:40:5.94;1:54:0.83",
        "pkb": "1:36:-3.87;1:46:-1.06;1:48:4.89;1:50:-7.46",
        "smiles": "CC(C)=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-5-methylhex-4-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-5-methylhex-4-enoyl-CoA; 3-hydroxy-5-methylhex-4-enoyl-CoA",
            "AraGEM: S_3_45_Hydroxy_45_5_45_methylhex_45_4_45_enoyl_45_CoA_c",
            "KEGG: C16469",
            "MetaCyc: CPD-12905",
            "TS_Athaliana: met368_c",
            "iRS1563: M_C16469_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -795.78,
        "deltagerr": 3.61,
        "formula": "C28H42N7O18P3S",
        "id": "cpd15173",
        "inchikey": "OLZYNLSKRKFUJC-FPVIQYCMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.0,
        "name": "3-Hydroxy-5-methylhex-4-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:30:3.27;1:37:12.61;1:40:0.92;1:41:5.94;1:55:0.83",
        "pkb": "1:37:-3.87;1:47:-1.06;1:49:4.89;1:51:-7.46",
        "smiles": "CC(C)=CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methylhex-4-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylhex-4-enoyl-CoA; 5-methylhex-4-enoyl-CoA",
            "AlgaGEM: S_5_45_Methylhex_45_4_45_enoyl_45_CoA_c",
            "AraGEM: S_5_45_Methylhex_45_4_45_enoyl_45_CoA_c",
            "KEGG: C16470",
            "MetaCyc: CPD-12902",
            "TS_Athaliana: met369_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -757.74,
        "deltagerr": 3.61,
        "formula": "C28H42N7O17P3S",
        "id": "cpd15174",
        "inchikey": "BEYYLHUMFMWPLH-SVHODSNWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 874.0,
        "name": "5-Methylhex-4-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:29:3.27;1:36:12.61;1:39:0.92;1:40:5.94;1:54:0.83",
        "pkb": "1:36:-3.87;1:46:-1.06;1:48:4.89;1:50:-7.46",
        "smiles": "CC(C)=CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyl-3-oxo-4-hexenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyl-3-oxo-4-hexenoyl-CoA; 5-methyl-3-oxo-4-hexenoyl-CoA",
            "AlgaGEM: S_5_45_Methyl_45_3_45_oxo_45_4_45_hexenoyl_45_CoA_c",
            "AraGEM: S_5_45_Methyl_45_3_45_oxo_45_4_45_hexenoyl_45_CoA_c",
            "KEGG: C16471",
            "MetaCyc: CPD-12906",
            "TS_Athaliana: met370_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -789.31,
        "deltagerr": 3.63,
        "formula": "C28H40N7O18P3S",
        "id": "cpd15175",
        "inchikey": "ZFKZVSUJTDSJEY-SVHODSNWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 888.0,
        "name": "5-Methyl-3-oxo-4-hexenoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.04;1:30:3.27;1:40:0.92;1:41:5.94;1:55:0.83",
        "pkb": "1:47:-1.06;1:49:4.89;1:51:-7.46",
        "smiles": "CC(C)=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Fluorocatechol; 3-fluorocatechol",
            "KEGG: C16472",
            "MetaCyc: CPD-10613",
            "iRS1563: M_C16472_c",
            "iRS1597: C16472_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.18,
        "deltagerr": 1.45,
        "formula": "C6H5FO2",
        "id": "cpd15176",
        "inchikey": "DXOSJQLIRGXWCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "3-Fluorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.84;1:9:8.45",
        "pkb": "1:4:-6.66;1:9:-6.25",
        "smiles": "Oc1cccc(F)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluorocatechol; 4-fluorocatechol",
            "AraGEM: S_4_45_Fluorocatechol_c",
            "KEGG: C16473",
            "MetaCyc: CPD-19752",
            "iRS1563: M_C16473_c",
            "iRS1597: C16473_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.17,
        "deltagerr": 1.45,
        "formula": "C6H5FO2",
        "id": "cpd15177",
        "inchikey": "NFWGQJUHSAGJBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "4-Fluorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.21;1:8:8.55",
        "pkb": "1:4:-6.56;1:8:-6.67",
        "smiles": "Oc1ccc(F)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluoro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Fluoro-cis,cis-muconate",
            "KEGG: C16474"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3FO4",
        "id": "cpd15178",
        "inchikey": "OZSAECPLLVFZIE-BXTBVDPRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "3-Fluoro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:3.36;1:9:4.12",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C(F)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Fluoro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Fluoro-cis,cis-muconate; 2-fluoromuconate",
            "KEGG: C16475",
            "MetaCyc: CPD-10879"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3FO4",
        "id": "cpd15179",
        "inchikey": "PTYIDKBTGREHJW-HSFFGMMNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "2-Fluoro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:2.81;1:9:3.96",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C=C(\\F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluoromuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluoromuconolactone",
            "AlgaGEM: S_4_45_Fluoromuconolactone_c",
            "AraGEM: S_4_45_Fluoromuconolactone_c",
            "KEGG: C16476",
            "iRS1563: M_C16476_c",
            "iRS1597: C16476_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4FO4",
        "id": "cpd15180",
        "inchikey": "JWTRAEIUKUKVDW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "4-Fluoromuconolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.42;1:9:3.70",
        "pkb": "1:8:-6.91",
        "smiles": "O=C([O-])CC1(F)C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Fluoromuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-5-fluoromuconolactone; 5-Fluoromuconolactone; 5-fluoromuconolactone",
            "AlgaGEM: S_5_45_Fluoromuconolactone_c",
            "AraGEM: S_5_45_Fluoromuconolactone_c",
            "KEGG: C16477",
            "MetaCyc: CPD-10883",
            "iRS1563: M_C16477_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4FO4",
        "id": "cpd15181",
        "inchikey": "YVULEJQYAMRENW-NQXXGFSBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "5-Fluoromuconolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.83;1:9:3.24",
        "pkb": "1:8:-6.83",
        "smiles": "O=C1C=C[C@H]([C@@H](F)C(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
            "KEGG: C16478"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6FO4",
        "id": "cpd15182",
        "inchikey": "QDUOLNJDJPSHJC-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.39;1:11:13.48;1:12:12.10",
        "pkb": "1:11:-4.58;1:12:-4.06",
        "smiles": "O=C([O-])[C@@]1(O)C=CC=C(F)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
            "KEGG: C16479"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6FO4",
        "id": "cpd15183",
        "inchikey": "SFLUOXSDNSKORB-VDTYLAMSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.39;1:11:14.36;1:12:12.37",
        "pkb": "1:11:-3.56;1:12:-4.60",
        "smiles": "O=C([O-])[C@]1(O)C=C(F)C=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
            "KEGG: C16480"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6FO4",
        "id": "cpd15184",
        "inchikey": "RYKXNMUZCDQGJN-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.40;1:11:12.45;1:12:14.27",
        "pkb": "1:11:-4.55;1:12:-3.60",
        "smiles": "O=C([O-])[C@@]1(O)C=CC(F)=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
            "KEGG: C16481",
            "iRS1563: M_C16481_c",
            "iRS1597: C16481_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6FO4",
        "id": "cpd15185",
        "inchikey": "MRJAXZUNYLKGBV-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.34;1:10:11.45;1:11:14.26",
        "pkb": "1:10:-5.01;1:11:-3.59",
        "smiles": "O=C([O-])[C@@]1(O)C(F)=CC=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
            "KEGG: C16482",
            "iRS1563: M_C16482_c",
            "iRS1597: C16482_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6FO4",
        "id": "cpd15186",
        "inchikey": "NFSYZVMLOFNIDD-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.40;1:10:12.23;1:11:9.55",
        "pkb": "1:10:-5.02;1:11:-5.30",
        "smiles": "O=C([O-])[C@@]1(O)C=CC=C[C@@]1(O)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluorocyclohexadiene-cis,cis-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluorocyclohexadiene-cis,cis-1,2-diol",
            "AraGEM: S_4_45_Fluorocyclohexadiene_45_cis_44_cis_45_1_44_2_45_diol_c",
            "KEGG: C16483",
            "iRS1563: M_C16483_c",
            "iRS1597: C16483_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7FO2",
        "id": "cpd15187",
        "inchikey": "KJQRLBXFCIICPR-NTSWFWBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "4-Fluorocyclohexadiene-cis,cis-1,2-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.38;1:9:14.83",
        "pkb": "1:8:-3.40;1:9:-3.35",
        "smiles": "O[C@H]1C=CC(F)=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Fluorocyclohexadiene-cis,cis-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Fluorocyclohexadiene-cis,cis-1,2-diol",
            "KEGG: C16484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7FO2",
        "id": "cpd15188",
        "inchikey": "AERDYPVCYXMHIV-NTSWFWBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "1-Fluorocyclohexadiene-cis,cis-1,2-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.69;1:9:13.36",
        "pkb": "1:8:-5.12;1:9:-3.90",
        "smiles": "O[C@H]1C=CC=C[C@]1(O)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Fluorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Fluorophenol; 4-fluorophenol",
            "KEGG: C16485",
            "MetaCyc: CPD-18912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.88,
        "deltagerr": 1.52,
        "formula": "C6H5FO",
        "id": "cpd15189",
        "inchikey": "RHMPLDJJXGPMEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "4-Fluorophenol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.24",
        "pkb": "1:8:-6.22",
        "smiles": "Oc1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astaxanthin diester",
        "abstract_compound": null,
        "aliases": [
            "Name: Astaxanthin diester",
            "KEGG: C16486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H50O6R2",
        "id": "cpd15190",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Astaxanthin diester",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.78;1:42:18.39",
        "pkb": "1:12:-5.22;1:43:-6.03;1:47:-4.78;1:50:-5.59",
        "smiles": "*C(=O)O[C@H]1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(*)=O)CC2(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12dgr_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacylglycerol, yeast-specific",
            "BiGG: 12dgr_SC",
            "iMM904: 12dgr_SC",
            "iND750: 12dgr_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O5R2",
        "id": "cpd15192",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "1,2-Diacylglycerol, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agly3p_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-glycerone 3-phosphate, yeast-specific",
            "BiGG: 1agly3p_SC",
            "iMM904: 1agly3p_SC",
            "iND750: 1agly3p_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5O7PR",
        "id": "cpd15193",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "1-Acyl-glycerone 3-phosphate, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2hhxdal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-hexadecanal",
            "BiGG: 2hhxdal",
            "iMM904: 2hhxdal",
            "iND750: 2hhxdal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H32O2",
        "id": "cpd15197",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2-Hydroxy-hexadecanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ohph_5",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-6-hydroxyphenol (5 repeating units)",
            "BiGG: 2ohph_5",
            "iND750: 2ohph_5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H54O2",
        "id": "cpd15198",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "2-Octaprenyl-6-hydroxyphenol (5 repeating units)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ombzl_5",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-6-methoxy-1,4-benzoquinol (5 repeating units)",
            "BiGG: 2ombzl_5",
            "iND750: 2ombzl_5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H56O3",
        "id": "cpd15199",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "2-Octaprenyl-6-methoxy-1,4-benzoquinol (5 repeating units)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2omhmbl_5",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol (5 repeating units)",
            "BiGG: 2omhmbl_5",
            "iND750: 2omhmbl_5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H58O4",
        "id": "cpd15200",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol (5 repeating units)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ommbl_5",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl3-methyl-6-methoxy-1,4-benzoquinol (5 repeating units)",
            "BiGG: 2ommbl_5",
            "iND750: 2ommbl_5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H58O3",
        "id": "cpd15201",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "2-Octaprenyl3-methyl-6-methoxy-1,4-benzoquinol (5 repeating units)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2omph_5",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-6-methoxyphenol (5 repeating units)",
            "BiGG: 2omph_5",
            "iND750: 2omph_5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H56O2",
        "id": "cpd15202",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "2-Octaprenyl-6-methoxyphenol (5 repeating units)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2oph_5",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenylphenol (5 repeating units)",
            "BiGG: 2oph_5",
            "iND750: 2oph_5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H54O",
        "id": "cpd15203",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "2-Octaprenylphenol (5 repeating units)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hodcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxyoctadecanoyl-CoA; (S)-3-hydroxy-stearoyl-CoA",
            "BiGG: 3hodcoa",
            "EcoCyc: CPD0-2253",
            "JP_Creinhardtii_MSB: M_3hodcoa_c",
            "MetaCyc: CPD0-2253",
            "iAF1260: 3hodcoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -142.05,
        "deltagerr": 2.53,
        "formula": "C39H66N7O18P3S",
        "id": "cpd15204",
        "inchikey": "WZMAIEGYXCOYSH-SFKGBVSGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1046.0,
        "name": "(S)-3-Hydroxyoctadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:54:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hxccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxyhexacosyl-CoA",
            "BiGG: 3hxccoa",
            "iMM904: 3hxccoa",
            "iND750: 3hxccoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H83N7O18P3S",
        "id": "cpd15205",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1158.0,
        "name": "(S)-3-Hydroxyhexacosyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ohxccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxohexacosyl-CoA",
            "BiGG: 3ohxccoa",
            "iMM904: 3ohxccoa",
            "iND750: 3ohxccoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H81N7O18P3S",
        "id": "cpd15207",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1156.0,
        "name": "3-Oxohexacosyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ophb_5",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 3ophb_5"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H53O3",
        "id": "cpd15208",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "3-Octaprenyl-4-hydroxybenzoate (5 repeating units)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "44mctr",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-dimethylcholesta-8,14,24-trienol",
            "BiGG: 44mctr",
            "JP_Creinhardtii_MSB: M_44mctr_c",
            "iIN800: 44mctr",
            "iMM904: 44mctr",
            "iND750: 44mctr"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H46O",
        "id": "cpd15209",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "4,4-dimethylcholesta-8,14,24-trienol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "44mzym",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 44mzym"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H48O",
        "id": "cpd15210",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "4,4-dimethylzymosterol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4mzym_int1",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylzymosterol intermediate 1; intermediate-methylzymosterol-I",
            "BiGG: 4mzym_int1",
            "iIN800: 4mzym_int1",
            "iMM904: 4mzym_int1",
            "iND750: 4mzym_int1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H45O3",
        "id": "cpd15212",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "intermediate-methylzymosterol-I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4mzym_int2",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylzymosterol intermediate 2; intermediate-methylzymosterol-II",
            "BiGG: 4mzym_int2",
            "iIN800: 4mzym_int2",
            "iMM904: 4mzym_int2",
            "iND750: 4mzym_int2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H44O",
        "id": "cpd15213",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "intermediate-methylzymosterol-II",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "alpam",
        "abstract_compound": null,
        "aliases": [
            "Name: S-aminomethyldihydrolipoamide",
            "BiGG: alpam",
            "iGT196: alpam",
            "iMEO21: alpam",
            "iMM904: alpam",
            "iND750: alpam"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H21N2OS2",
        "id": "cpd15217",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "S-aminomethyldihydrolipoamide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ap4g",
        "abstract_compound": null,
        "aliases": [
            "Name: P1-(5'-adenosyl),P4-(5'-guanosyl) tetraphosphate",
            "BiGG: ap4g",
            "iMM904: ap4g",
            "iND750: ap4g"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N10O20P4",
        "id": "cpd15218",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.0,
        "name": "P1-(5'-adenosyl),P4-(5'-guanosyl) tetraphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer1_24",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-1 (Sphinganine:n-C24:0); Ceramide-1 Sphinganine:n-C24:0)",
            "BiGG: cer1_24",
            "iMM904: cer1_24",
            "iND750: cer1_24"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H85NO3",
        "id": "cpd15220",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 651.0,
        "name": "Ceramide-1 Sphinganine:n-C24:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer1_26",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-1 (Sphinganine:n-C26:0); Ceramide-1 Sphinganine:n-C26:0)",
            "BiGG: cer1_26",
            "iMM904: cer1_26",
            "iND750: cer1_26"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H89NO3",
        "id": "cpd15221",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 679.0,
        "name": "Ceramide-1 Sphinganine:n-C26:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer2'_24",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-2' (Sphinganine:n-C24:0OH); Ceramide-2' Sphinganine:n-C24:0OH)",
            "iMM904: cer2'_24",
            "iND750: cer2'_24"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H85NO4",
        "id": "cpd15222",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 667.0,
        "name": "Ceramide-2' Sphinganine:n-C24:0OH)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer2'_26",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-2' (Sphinganine:n-C26:0OH); Ceramide-2' Sphinganine:n-C26:0OH)",
            "iMM904: cer2'_26",
            "iND750: cer2'_26"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H89NO4",
        "id": "cpd15223",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 695.0,
        "name": "Ceramide-2' Sphinganine:n-C26:0OH)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer2_24",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-2 (Phytosphingosine:n-C24:0); Ceramide-2 Phytosphingosine:n-C24:0)",
            "BiGG: cer2_24",
            "iMM904: cer2_24",
            "iND750: cer2_24"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H85NO4",
        "id": "cpd15224",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 667.0,
        "name": "Ceramide-2 Phytosphingosine:n-C24:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer2_26",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-2 (Phytosphingosine:n-C26:0); Ceramide-2 Phytosphingosine:n-C26:0)",
            "BiGG: cer2_26",
            "iMM904: cer2_26",
            "iND750: cer2_26"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H89NO4",
        "id": "cpd15225",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 695.0,
        "name": "Ceramide-2 Phytosphingosine:n-C26:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer3_24",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-3 (Phytosphingosine:n-C24:0OH); Ceramide-3 Phytosphingosine:n-C24:0OH)",
            "BiGG: cer3_24",
            "iMM904: cer3_24",
            "iND750: cer3_24"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H85NO5",
        "id": "cpd15226",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 683.0,
        "name": "Ceramide-3 Phytosphingosine:n-C24:0OH)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cer3_26",
        "abstract_compound": null,
        "aliases": [
            "Name: Ceramide-3 (Phytosphingosine:n-C26:0OH); Ceramide-3 Phytosphingosine:n-C26:0OH)",
            "BiGG: cer3_26",
            "iMM904: cer3_26",
            "iND750: cer3_26"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H89NO5",
        "id": "cpd15227",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 711.0,
        "name": "Ceramide-3 Phytosphingosine:n-C26:0OH)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dagpy_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: diacylglycerol pyrophosphate, yeast-specific; diacylglycerol-pyrophosphate",
            "BiGG: dagpy_SC",
            "iIN800: dagpy_SC",
            "iMM904: dagpy_SC",
            "iND750: dagpy_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O11P2R2",
        "id": "cpd15229",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "diacylglycerol-pyrophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gluala",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-L-Glutamyl-L-alanine",
            "BiGG: gluala",
            "iGT196: gluala",
            "iIT341: gluala",
            "iMEO21: gluala",
            "iMM904: gluala"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13N2O5",
        "id": "cpd15236",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "5-L-Glutamyl-L-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hdcea",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecenoate; Hexadecenoate (n-C16:1); hexadecenoate",
            "BiGG: hdcea",
            "JM_Creinhardtii: (C16:1)",
            "JP_Creinhardtii_MSB: M_hdcea_c; M_hdcea_h",
            "iAF1260: hdcea",
            "iGT196: hdcea"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H29O2",
        "id": "cpd15237",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "hexadecenoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hdcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecenoyl-CoA; Hexadecenoyl-CoA (n-C16:1CoA)",
            "BiGG: hdcoa",
            "iAF1260: hdcoa",
            "iGT196: hdcoa",
            "iMA945: hdcoa",
            "iMEO21: hdcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H61N7O17P3S",
        "id": "cpd15238",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1000.0,
        "name": "Hexadecenoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hdeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecenoyl-ACP; Hexadecenoyl-ACP (n-C16:1ACP); cis-hexadec-9-enoyl-[acyl-carrier protein]; cis-hexadec-9-enoyl-[acyl-carrier protein] (n-C16:1)",
            "BiGG: hdeACP",
            "JP_Creinhardtii_MSB: M_hdeACP_h",
            "iAF1260: hdeACP",
            "iJN746: hdeACP",
            "iJR904: hdeACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H49N2O8PRS",
        "id": "cpd15239",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Hexadecenoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hexc",
        "abstract_compound": null,
        "aliases": [
            "Name: cerotate; cerotic acid; cerylate; cerylic acid; hexacosanoate; hexacosanoate (n-C26:0); hexacosanoic acid",
            "BiGG: hexc",
            "MetaCyc: CPD-7832",
            "iGT196: hexc",
            "iMEO21: hexc",
            "iMM904: hexc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 451.74,
        "deltagerr": 2.19,
        "formula": "C26H51O2",
        "id": "cpd15240",
        "inchikey": "XMHIUKTWLZUKEX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexacosanoyl-CoA; Hexacosanoyl-CoA (n-C26:0CoA)",
            "BiGG: hexccoa",
            "iGT196: hexccoa",
            "iMEO21: hexccoa",
            "iMM904: hexccoa",
            "iND750: hexccoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H83N7O17P3S",
        "id": "cpd15241",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1142.0,
        "name": "Hexacosanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hxc2coa",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-Hexacos-2-enoyl-CoA",
            "BiGG: hxc2coa",
            "iMM904: hxc2coa",
            "iND750: hxc2coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H81N7O17P3S",
        "id": "cpd15242",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1140.0,
        "name": "trans-Hexacos-2-enoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ipc124_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Inositol phosphorylceramide, ceramide-1 (24C), yeast-specific",
            "BiGG: ipc124_SC",
            "iMM904: ipc124_SC",
            "iND750: ipc124_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H95NO11P",
        "id": "cpd15243",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.0,
        "name": "Inositol phosphorylceramide, ceramide-1 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ipc126_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Inositol phosphorylceramide, ceramide-1 (26C), yeast-specific",
            "BiGG: ipc126_SC",
            "iMM904: ipc126_SC",
            "iND750: ipc126_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H99NO11P",
        "id": "cpd15244",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 920.0,
        "name": "Inositol phosphorylceramide, ceramide-1 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ipc224_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Inositol phosphorylceramide, ceramide-2 (24C), yeast-specific",
            "BiGG: ipc224_SC",
            "iMM904: ipc224_SC",
            "iND750: ipc224_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H95NO12P",
        "id": "cpd15245",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "Inositol phosphorylceramide, ceramide-2 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ipc226_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Inositol phosphorylceramide, ceramide-2 (26C), yeast-specific",
            "BiGG: ipc226_SC",
            "iMM904: ipc226_SC",
            "iND750: ipc226_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H99NO12P",
        "id": "cpd15246",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 936.0,
        "name": "Inositol phosphorylceramide, ceramide-2 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ipc324_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Inositol phosphorylceramide, ceramide-3 (24C), yeast-specific",
            "BiGG: ipc324_SC",
            "iMM904: ipc324_SC",
            "iND750: ipc324_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H95NO13P",
        "id": "cpd15247",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.0,
        "name": "Inositol phosphorylceramide, ceramide-3 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ipc326_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Inositol phosphorylceramide, ceramide-3 (26C), yeast-specific",
            "BiGG: ipc326_SC",
            "iMM904: ipc326_SC",
            "iND750: ipc326_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H99NO13P",
        "id": "cpd15248",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 952.0,
        "name": "Inositol phosphorylceramide, ceramide-3 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lystrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lysine-tRNA (Lys)",
            "BiGG: lystrna",
            "JP_Creinhardtii_MSB: M_lystrna_m",
            "iAF1260: lystrna",
            "iAF692: lystrna",
            "iJN746: lystrna"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H26N7O4R",
        "id": "cpd15249",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "L-Lysine-tRNA (Lys)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m1macchitppdol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-mannosyl-beta-D-mannosyl-diacylchitobiosyldiphosphodolichol",
            "BiGG: m1macchitppdol",
            "iIN800: m1macchitppdol",
            "iMM904: m1macchitppdol",
            "iND750: m1macchitppdol"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H74N2O27P2",
        "id": "cpd15250",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1112.0,
        "name": "alpha-D-mannosyl-beta-D-mannosyl-diacylchitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m2macchitppdol",
        "abstract_compound": null,
        "aliases": [
            "Name: (alpha-D-mannosyl)2-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol",
            "BiGG: m2macchitppdol",
            "iIN800: m2macchitppdol",
            "iMM904: m2macchitppdol",
            "iND750: m2macchitppdol"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H84N2O32P2",
        "id": "cpd15251",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1274.0,
        "name": "(alpha-D-mannosyl)2-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m3macchitppdol",
        "abstract_compound": null,
        "aliases": [
            "Name: (alpha-D-mannosyl)3-beta-D-mannosyl-diacetylchitodiphosphodolichol",
            "BiGG: m3macchitppdol",
            "iMM904: m3macchitppdol",
            "iND750: m3macchitppdol"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H94N2O37P2",
        "id": "cpd15252",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1436.0,
        "name": "(alpha-D-mannosyl)3-beta-D-mannosyl-diacetylchitodiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mip2c124_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-(inositol-P)2-ceramide, ceramide-1 (24C), yeast-specific",
            "BiGG: mip2c124_SC",
            "iMM904: mip2c124_SC",
            "iND750: mip2c124_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H115NO24P2",
        "id": "cpd15253",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1295.0,
        "name": "mannose-(inositol-P)2-ceramide, ceramide-1 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mip2c126_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-(inositol-P)2-ceramide, ceramide-1 (26C), yeast-specific",
            "BiGG: mip2c126_SC",
            "iMM904: mip2c126_SC",
            "iND750: mip2c126_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H119NO24P2",
        "id": "cpd15254",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1323.0,
        "name": "mannose-(inositol-P)2-ceramide, ceramide-1 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mip2c224_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-(inositol-P)2-ceramide, ceramide-2 (24C), yeast-specific",
            "BiGG: mip2c224_SC",
            "iMM904: mip2c224_SC",
            "iND750: mip2c224_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H115NO25P2",
        "id": "cpd15255",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1311.0,
        "name": "mannose-(inositol-P)2-ceramide, ceramide-2 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mip2c226_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-(inositol-P)2-ceramide, ceramide-2 (26C), yeast-specific",
            "BiGG: mip2c226_SC",
            "iMM904: mip2c226_SC",
            "iND750: mip2c226_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H119NO25P2",
        "id": "cpd15256",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1339.0,
        "name": "mannose-(inositol-P)2-ceramide, ceramide-2 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mip2c324_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-(inositol-P)2-ceramide, ceramide-3 (24C), yeast-specific",
            "BiGG: mip2c324_SC",
            "iMM904: mip2c324_SC",
            "iND750: mip2c324_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H115NO26P2",
        "id": "cpd15257",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1327.0,
        "name": "mannose-(inositol-P)2-ceramide, ceramide-3 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mip2c326_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-(inositol-P)2-ceramide, ceramide-3 (26C), yeast-specific",
            "BiGG: mip2c326_SC",
            "iMM904: mip2c326_SC",
            "iND750: mip2c326_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H119NO26P2",
        "id": "cpd15258",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1355.0,
        "name": "mannose-(inositol-P)2-ceramide, ceramide-3 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mipc124_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol phosphorylceramide, ceramide-1 (24C), yeast-specific",
            "BiGG: mipc124_SC",
            "iMM904: mipc124_SC",
            "iND750: mipc124_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H105NO16P",
        "id": "cpd15259",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1054.0,
        "name": "mannose-inositol phosphorylceramide, ceramide-1 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mipc126_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol phosphorylceramide, ceramide-1 (26C), yeast-specific",
            "BiGG: mipc126_SC",
            "iMM904: mipc126_SC",
            "iND750: mipc126_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H109NO16P",
        "id": "cpd15260",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1082.0,
        "name": "mannose-inositol phosphorylceramide, ceramide-1 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mipc224_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol phosphorylceramide, ceramide-2 (24C), yeast-specific",
            "BiGG: mipc224_SC",
            "iMM904: mipc224_SC",
            "iND750: mipc224_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H105NO17P",
        "id": "cpd15261",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1070.0,
        "name": "mannose-inositol phosphorylceramide, ceramide-2 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mipc226_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol phosphorylceramide, ceramide-2 (26C), yeast-specific",
            "BiGG: mipc226_SC",
            "iMM904: mipc226_SC",
            "iND750: mipc226_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H109NO17P",
        "id": "cpd15262",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1098.0,
        "name": "mannose-inositol phosphorylceramide, ceramide-2 (26C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mipc324_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol phosphorylceramide, ceramide-3 (24C), yeast-specific",
            "BiGG: mipc324_SC",
            "iMM904: mipc324_SC",
            "iND750: mipc324_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H105NO18P",
        "id": "cpd15263",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1086.0,
        "name": "mannose-inositol phosphorylceramide, ceramide-3 (24C), yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mipc326_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol phosphorylceramide, ceramide-3 (26C)",
            "BiGG: mipc326_SC",
            "iMM904: mipc326_SC",
            "iND750: mipc326_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H109NO18P",
        "id": "cpd15264",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1114.0,
        "name": "mannose-inositol phosphorylceramide, ceramide-3 (26C)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ocdACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecanoyl-ACP (n-C18:0ACP); Octadecanoyl-ACP-n-C18-0ACP",
            "BiGG: ocdcaACP",
            "iMO1053-PAO1: ocdACP",
            "iMO1056: ocdACP",
            "iRR1083: ocdACP",
            "iSO783: ocdACP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H55N2O8PRS",
        "id": "cpd15268",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.0,
        "name": "Octadecanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ocdcea",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecenoate",
            "BiGG: ocdcea",
            "JM_Creinhardtii: (C18:1)",
            "JP_Creinhardtii_MSB: M_ocdcea_c; M_ocdcea_h",
            "iAF1260: ocdcea",
            "iGT196: ocdcea"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H33O2",
        "id": "cpd15269",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "octadecenoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ocdcya",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecadienoate (n-C18:2); octadecynoate",
            "BiGG: ocdcya",
            "iMM904: ocdcya",
            "iND750: ocdcya",
            "iRR1083: ocdcya"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31O2",
        "id": "cpd15270",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "octadecynoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ocdcyaACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecynoyl-ACP; Octadecynoyl-ACP (n-C18:2ACP)",
            "BiGG: ocdcyaACP",
            "iMM904: ocdcyaACP",
            "iND750: ocdcyaACP",
            "iRR1083: ocdcyaACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H51N2O8PRS",
        "id": "cpd15271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 619.0,
        "name": "Octadecynoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ocdycacoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecynoyl-CoA; Octadecynoyl-CoA (n-C18:2CoA)",
            "BiGG: ocdycacoa",
            "iMM904: ocdycacoa",
            "iND750: ocdycacoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H63N7O17P3S",
        "id": "cpd15272",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1026.0,
        "name": "Octadecynoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "odecoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecenoyl-CoA; Octadecenoyl-CoA (n-C18:1CoA)",
            "BiGG: odecoa",
            "iAF1260: odecoa",
            "iGT196: odecoa",
            "iMA945: odecoa",
            "iMEO21: odecoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H65N7O17P3S",
        "id": "cpd15274",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1028.0,
        "name": "Octadecenoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "oh1",
        "abstract_compound": null,
        "aliases": [
            "BiGG: h2o; oh1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2O",
        "id": "cpd15275",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18.0,
        "name": "hydroxide ion",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidate, yeast-specific",
            "BiGG: pa_SC",
            "iMM904: pa_SC",
            "iND750: pa_SC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O8PR2",
        "id": "cpd15276",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Phosphatidate, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "palmACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 16:0-ACP; Palmitoyl-ACP; Palmitoyl-ACP (n-C16:0ACP); Palmitoyl-ACP-n-C16-0ACP; Palmitoyl-ACPs; Palmitoyl-PKS2; a hexadecanoyl-[acpn]; a hexadecanoyl-[acyl-carrier-protein]; a palmitoyl-[acp]; a palmitoyl-[acyl-carrier-protein]",
            "AraCyc: Palmitoyl-ACPs",
            "BiGG: palmACP",
            "BrachyCyc: Palmitoyl-ACPs",
            "CornCyc: Palmitoyl-ACPs",
            "MetaCyc: Palmitoyl-ACPs; Palmitoyl-PKS2"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H51N2O8PRS",
        "id": "cpd15277",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 595.0,
        "name": "Palmitoyl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.89;1:31:15.32;1:33:12.69;1:38:18.58;1:45:1.87",
        "pkb": "1:32:-2.01;1:33:-3.81;1:41:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "psph1p",
        "abstract_compound": null,
        "aliases": [
            "Name: Phytosphingosine 1-phosphate",
            "BiGG: psph1p",
            "iIN800: psph1p",
            "iMM904: psph1p",
            "iND750: psph1p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H40NO6P",
        "id": "cpd15283",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Phytosphingosine 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ptd134bp_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidyl-1D-myo-inositol 3,4-bisphosphate, yeast-specific",
            "BiGG: ptd134bp_SC",
            "iMM904: ptd134bp_SC",
            "iND750: ptd134bp_SC"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O19P3R2",
        "id": "cpd15284",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "phosphatidyl-1D-myo-inositol 3,4-bisphosphate, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ptd3ino_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidyl-1D-myo-3-inositol, yeast-specific",
            "BiGG: ptd3ino_SC",
            "iMM904: ptd3ino_SC",
            "iND750: ptd3ino_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O16P2R2",
        "id": "cpd15287",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "phosphatidyl-1D-myo-3-inositol, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ptd4ino_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidyl-1D-myo-4-inositol, yeast specific",
            "BiGG: ptd4ino_SC",
            "iMM904: ptd4ino_SC",
            "iND750: ptd4ino_SC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O16P2R2",
        "id": "cpd15288",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "phosphatidyl-1D-myo-4-inositol, yeast specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "q6",
        "abstract_compound": null,
        "aliases": [
            "Name: CoQ-6; Coenzyme Q6; Q6; Ubiquinone-6; coenzyme-Q6; ubiquinone(30); ubiquinone(6); ubiquinone-6",
            "BiGG: q6",
            "ChlamyCyc: UBIQUINONE-6",
            "EcoCyc: UBIQUINONE-6",
            "KEGG: C17568",
            "MetaCyc: UBIQUINONE-6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 597.86,
        "deltagerr": 4.38,
        "formula": "C39H58O4",
        "id": "cpd15290",
        "inchikey": "GXNFPEOUKFOTKY-LPHQIWJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 590.0,
        "name": "Ubiquinone-6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-4.72;1:21:-6.07",
        "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "q6h2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ubiquinol-6; ubiquinol(30); ubiquinol-6",
            "BiGG: q6h2",
            "ChlamyCyc: UBIQUINOL-30",
            "MaizeCyc: UBIQUINOL-30",
            "MetaCyc: UBIQUINOL-30",
            "PoplarCyc: UBIQUINOL-30"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 581.24,
        "deltagerr": 4.32,
        "formula": "C39H60O4",
        "id": "cpd15291",
        "inchikey": "DYOSCPIQEYRQEO-LPHQIWJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "Ubiquinol-6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:12.15;1:41:10.27",
        "pkb": "1:40:-4.78;1:41:-4.83;1:42:-5.39;1:43:-4.66",
        "smiles": "COc1c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c(O)c1OC",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tdeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetradecenoyl-ACP; Tetradecenoyl-ACP (n-C14:1ACP); cis-tetradec-7-enoyl-[acyl-carrier protein]; cis-tetradec-7-enoyl-[acyl-carrier protein] (n-C14:1)",
            "BiGG: tdeACP",
            "iAF1260: tdeACP",
            "iJN746: tdeACP",
            "iJR904: tdeACP",
            "iMA945: tdeACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H45N2O8PRS",
        "id": "cpd15294",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "Tetradecenoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tdecoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetradecenoyl-CoA; Tetradecenoyl-CoA (n-C14:1CoA)",
            "BiGG: tdecoa",
            "iAF1260: tdecoa",
            "iMA945: tdecoa",
            "iMM904: tdecoa",
            "iND750: tdecoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H57N7O17P3S",
        "id": "cpd15295",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.0,
        "name": "Tetradecenoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ttccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Lignoceroyl-CoA; Tetracosanoyl-CoA; lignoceroyl-CoA; tetracosanoyl-CoA",
            "AraCyc: CPD-10280",
            "BiGG: lgnccoa",
            "KEGG: C16529",
            "MetaCyc: CPD-10280",
            "PlantCyc: CPD-10280"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 23.25,
        "deltagerr": 3.02,
        "formula": "C45H78N7O17P3S",
        "id": "cpd15297",
        "inchikey": "MOYMQYZWIUKGGY-JBKAVQFISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1114.0,
        "name": "Lignoceroyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:3.27;1:53:12.61;1:56:0.92;1:57:5.94;1:71:0.83",
        "pkb": "1:53:-3.87;1:63:-1.06;1:65:4.89;1:67:-7.46",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ttdcea",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecenoate; tetradecenoate (n-C14:1)",
            "BiGG: ttdcea",
            "iAF1260: ttdcea",
            "iJR904: ttdcea",
            "iMA945: ttdcea",
            "iMM904: ttdcea"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H25O2",
        "id": "cpd15298",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "tetradecenoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "zym_int1",
        "abstract_compound": null,
        "aliases": [
            "Name: intermediate-zymosterol-I; zymosterol intermediate 1",
            "BiGG: zym_int1",
            "iIN800: zym_int1",
            "iMM904: zym_int1",
            "iND750: zym_int1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H43O3",
        "id": "cpd15299",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "zymosterol intermediate 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "zym_int2",
        "abstract_compound": null,
        "aliases": [
            "Name: intermediate-zymosterol-II; zymosterol intermediate 2",
            "BiGG: zym_int2",
            "iIN800: zym_int2",
            "iMM904: zym_int2",
            "iND750: zym_int2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H42O",
        "id": "cpd15300",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "zymosterol intermediate 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "bglycogenb",
        "abstract_compound": null,
        "aliases": [
            "Name: glycogen(n-1)branch",
            "iAF1260: bglycogenb",
            "iAF692: bglycogenb",
            "iJR904: bglycogenb",
            "iND750: bglycogenb",
            "iNJ661: bglycogenb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H42O21",
        "id": "cpd15301",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "glycogen(n-1)branch",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "glycogenb",
        "abstract_compound": null,
        "aliases": [
            "Name: glycogen(n-1); glycogenminusone",
            "iAF1260: glycogenb",
            "iAF692: glycogenb",
            "iAG612: cbs_351",
            "iIN800: glycogenb",
            "iJR904: glycogenb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H42O21",
        "id": "cpd15302",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "glycogen(n-1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "13BDglcnb",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-beta-D-Glucan(n-1)",
            "iIN800: 13BDglcnb",
            "iND750: 13BDglcnb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O11",
        "id": "cpd15303",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "1,3-beta-D-Glucan(n-1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "chitinb",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitin(n-1)",
            "iMM904: chitinn1",
            "iND750: chitinb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H28N2O11",
        "id": "cpd15304",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Chitin(n-1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mannanb",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannan(n-1)",
            "iND750: mannanb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O11",
        "id": "cpd15305",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Mannan(n-1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "12dgr120",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol didodecanoyl",
            "BiGG: 12dgr120",
            "iAF1260: 12dgr120",
            "iMA945: 12dgr120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H52O5",
        "id": "cpd15306",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "1,2-Diacyl-sn-glycerol didodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr140",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol ditetradecanoyl",
            "BiGG: 12dgr140",
            "iAF1260: 12dgr140",
            "iMA945: 12dgr140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H60O5",
        "id": "cpd15307",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "1,2-Diacyl-sn-glycerol ditetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr141",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol ditetradec-7-enoyl",
            "BiGG: 12dgr141",
            "iAF1260: 12dgr141",
            "iMA945: 12dgr141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H56O5",
        "id": "cpd15308",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "1,2-Diacyl-sn-glycerol ditetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr160",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol (dihexadecanoyl, n-C16:0); 1,2-Diacyl-sn-glycerol dihexadecanoyl",
            "BiGG: 12dgr160",
            "JP_Creinhardtii_MSB: M_12dgr160_h",
            "iAF1260: 12dgr160",
            "iGT196: 12dgr160",
            "iMA945: 12dgr160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H68O5",
        "id": "cpd15309",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "1,2-Diacyl-sn-glycerol dihexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr161",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol dihexadec-9-enoyl",
            "BiGG: 12dgr161",
            "iAF1260: 12dgr161",
            "iMA945: 12dgr161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H64O5",
        "id": "cpd15310",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "1,2-Diacyl-sn-glycerol dihexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr180",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol dioctadecanoyl",
            "BiGG: 12dgr180",
            "iAF1260: 12dgr180",
            "iMA945: 12dgr180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H76O5",
        "id": "cpd15311",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "1,2-Diacyl-sn-glycerol dioctadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr181",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol dioctadec-11-enoyl",
            "BiGG: 12dgr181",
            "iAF1260: 12dgr181",
            "iMA945: 12dgr181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H72O5",
        "id": "cpd15312",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "1,2-Diacyl-sn-glycerol dioctadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpe120",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoethanolamine dodecanoyl",
            "BiGG: 1agpe120",
            "iAF1260: 1agpe120",
            "iMA945: 1agpe120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H36NO7P",
        "id": "cpd15313",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "1-Acyl-sn-glycero-3-phosphoethanolamine dodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpe140",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl",
            "BiGG: 1agpe140",
            "iAF1260: 1agpe140",
            "iMA945: 1agpe140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H40NO7P",
        "id": "cpd15314",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "1-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpe141",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoethanolamine tetradec-7-enoyl",
            "BiGG: 1agpe141",
            "iAF1260: 1agpe141",
            "iMA945: 1agpe141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H38NO7P",
        "id": "cpd15315",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "1-Acyl-sn-glycero-3-phosphoethanolamine tetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpe160",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoethanolamine hexadecanoyl",
            "BiGG: 1agpe160",
            "iAF1260: 1agpe160",
            "iMA945: 1agpe160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H44NO7P",
        "id": "cpd15316",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "1-Acyl-sn-glycero-3-phosphoethanolamine hexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpe161",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoethanolamine hexadec-9-enoyl",
            "BiGG: 1agpe161",
            "iAF1260: 1agpe161",
            "iMA945: 1agpe161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H42NO7P",
        "id": "cpd15317",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "1-Acyl-sn-glycero-3-phosphoethanolamine hexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpg120",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol dodecanoyl",
            "BiGG: 1agpg120",
            "iAF1260: 1agpg120",
            "iMA945: 1agpg120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36O9P",
        "id": "cpd15318",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol dodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpg140",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol tetradecanoyl",
            "BiGG: 1agpg140",
            "iAF1260: 1agpg140",
            "iMA945: 1agpg140"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H40O9P",
        "id": "cpd15319",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol tetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpg141",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol tetradec-7-enoyl",
            "BiGG: 1agpg141",
            "iAF1260: 1agpg141",
            "iMA945: 1agpg141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H38O9P",
        "id": "cpd15320",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol tetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpg160",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol hexadecanoyl",
            "BiGG: 1agpg160",
            "iAF1260: 1agpg160",
            "iMA945: 1agpg160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H44O9P",
        "id": "cpd15321",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol hexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpg161",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol hexadec-9-enoyl",
            "BiGG: 1agpg161",
            "iAF1260: 1agpg161",
            "iMA945: 1agpg161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H42O9P",
        "id": "cpd15322",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol hexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpg180",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol octadecanoyl",
            "BiGG: 1agpg180",
            "iAF1260: 1agpg180",
            "iMA945: 1agpg180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H48O9P",
        "id": "cpd15323",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol octadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpg181",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol octadec-11-enoyl",
            "BiGG: 1agpg181",
            "iAF1260: 1agpg181",
            "iMA945: 1agpg181"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H46O9P",
        "id": "cpd15324",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol octadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1ddecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-dodecanoyl-sn-glycerol 3-phosphate; 1-lauroyl-sn-glycerol 3-phosphate",
            "BiGG: 1ddecg3p",
            "EcoCyc: CPD0-2200",
            "MetaCyc: CPD0-2200",
            "iAF1260: 1ddecg3p",
            "iJN746: 1ddecg3p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -53.82,
        "deltagerr": 1.08,
        "formula": "C15H29O7P",
        "id": "cpd15325",
        "inchikey": "STTKJLVEXMKLNA-CQSZACIVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "1-dodecanoyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.68;1:18:1.51;1:19:6.53",
        "pkb": "1:16:-3.40;1:17:-7.04",
        "smiles": "CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1hdec9eg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadec-9-enoyl-sn-glycerol 3-phosphate",
            "BiGG: 1hdec9eg3p",
            "iAF1260: 1hdec9eg3p",
            "iJN746: 1hdec9eg3p",
            "iMA945: 1hdec9eg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H36O7P",
        "id": "cpd15326",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "1-hexadec-9-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1hdecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadecanoyl-sn-glycerol 3-phosphate",
            "BiGG: 1hdecg3p",
            "JP_Creinhardtii_MSB: M_1hdecg3p_c; M_1hdecg3p_h",
            "iAF1260: 1hdecg3p",
            "iGT196: 1hdecg3p",
            "iJN746: 1hdecg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H38O7P",
        "id": "cpd15327",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "1-hexadecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1odec11eg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-octadec-11-enoyl-sn-glycerol 3-phosphate",
            "BiGG: 1odec11eg3p",
            "JP_Creinhardtii_MSB: M_1odec11eg3p_c; M_1odec11eg3p_h",
            "iAF1260: 1odec11eg3p",
            "iJN746: 1odec11eg3p",
            "iMA945: 1odec11eg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H40O7P",
        "id": "cpd15328",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "1-octadec-11-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1odecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-octadecanoyl-sn-glycerol 3-phosphate; 1-stearoyl-sn-glycerol 3-phosphate; 1-stearoylglycerol 3-phosphate",
            "AraCyc: CPD0-2113",
            "BiGG: 1odecg3p",
            "EcoCyc: CPD0-2113",
            "JP_Creinhardtii_MSB: M_1odecg3p_c; M_1odecg3p_h",
            "MetaCyc: CPD0-2113"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 73.13,
        "deltagerr": 1.59,
        "formula": "C21H41O7P",
        "id": "cpd15329",
        "inchikey": "LAYXSTYJRSVXIH-HXUWFJFHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "1-octadecanoyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.68;1:24:1.51;1:25:6.53",
        "pkb": "1:22:-3.40;1:23:-7.04",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1tdec7eg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-tetradec-7-enoyl-sn-glycerol 3-phosphate",
            "BiGG: 1tdec7eg3p",
            "iAF1260: 1tdec7eg3p",
            "iMA945: 1tdec7eg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H32O7P",
        "id": "cpd15330",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "1-tetradec-7-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1tdecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-myristoyl-sn-glycerol 3-phosphate; 1-myristoylglycerol 3-phosphate; 1-tetradecanoyl-sn-glycerol 3-phosphate",
            "BiGG: 1tdecg3p",
            "EcoCyc: CPD0-2254",
            "MetaCyc: CPD-18379; CPD0-2254",
            "iAF1260: 1tdecg3p",
            "iMA945: 1tdecg3p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -11.51,
        "deltagerr": 1.24,
        "formula": "C17H33O7P",
        "id": "cpd15331",
        "inchikey": "FAZBDRGXCKPVJU-MRXNPFEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "1-tetradecanoyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:13.68;1:20:1.51;1:21:6.53",
        "pkb": "1:18:-3.40;1:19:-7.04",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23dhbzs",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 23dhbzs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10NO6",
        "id": "cpd15332",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "2,3-dihydroxybenzoylserine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpe120",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine dodecanoyl",
            "BiGG: 2agpe120",
            "iAF1260: 2agpe120",
            "iMA945: 2agpe120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H36NO7P",
        "id": "cpd15336",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "2-Acyl-sn-glycero-3-phosphoethanolamine dodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpe140",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl",
            "BiGG: 2agpe140",
            "iAF1260: 2agpe140",
            "iMA945: 2agpe140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H40NO7P",
        "id": "cpd15337",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "2-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpe141",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine tetradec-7-enoyl",
            "BiGG: 2agpe141",
            "iAF1260: 2agpe141",
            "iMA945: 2agpe141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H38NO7P",
        "id": "cpd15338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "2-Acyl-sn-glycero-3-phosphoethanolamine tetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpe160",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C16:0); 2-Acyl-sn-glycero-3-phosphoethanolamine hexadecanoyl",
            "BiGG: 2agpe160",
            "iAF1260: 2agpe160",
            "iGT196: 2agpe160",
            "iMA945: 2agpe160",
            "iMEO21: 2agpe160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H44NO7P",
        "id": "cpd15339",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "2-Acyl-sn-glycero-3-phosphoethanolamine (n-C16:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpe161",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine hexadec-9-enoyl",
            "BiGG: 2agpe161",
            "iAF1260: 2agpe161",
            "iMA945: 2agpe161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H42NO7P",
        "id": "cpd15340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "2-Acyl-sn-glycero-3-phosphoethanolamine hexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpe180",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C18:0); 2-Acyl-sn-glycero-3-phosphoethanolamine octadecanoyl",
            "BiGG: 2agpe180",
            "iAF1260: 2agpe180",
            "iGT196: 2agpe180",
            "iMA945: 2agpe180",
            "iMEO21: 2agpe180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H48NO7P",
        "id": "cpd15341",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "2-Acyl-sn-glycero-3-phosphoethanolamine (n-C18:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpe181",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl",
            "BiGG: 2agpe181",
            "iAF1260: 2agpe181",
            "iMA945: 2agpe181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H46NO7P",
        "id": "cpd15342",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "2-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpg120",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoglycerol dodecanoyl",
            "BiGG: 2agpg120",
            "iAF1260: 2agpg120",
            "iMA945: 2agpg120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36O9P",
        "id": "cpd15343",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "2-Acyl-sn-glycero-3-phosphoglycerol dodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpg140",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoglycerol tetradecanoyl",
            "BiGG: 2agpg140",
            "iAF1260: 2agpg140",
            "iMA945: 2agpg140"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H40O9P",
        "id": "cpd15344",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "2-Acyl-sn-glycero-3-phosphoglycerol tetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpg141",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoglycerol tetradec-7-enoyl",
            "BiGG: 2agpg141",
            "iAF1260: 2agpg141",
            "iMA945: 2agpg141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H38O9P",
        "id": "cpd15345",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "2-Acyl-sn-glycero-3-phosphoglycerol tetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpg160",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoglycerol hexadecanoyl",
            "BiGG: 2agpg160",
            "iAF1260: 2agpg160",
            "iMA945: 2agpg160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H44O9P",
        "id": "cpd15346",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "2-Acyl-sn-glycero-3-phosphoglycerol hexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpg161",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoglycerol hexadec-9-enoyl",
            "BiGG: 2agpg161",
            "iAF1260: 2agpg161",
            "iMA945: 2agpg161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H42O9P",
        "id": "cpd15347",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "2-Acyl-sn-glycero-3-phosphoglycerol hexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpg180",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoglycerol octadecanoyl",
            "BiGG: 2agpg180",
            "iAF1260: 2agpg180",
            "iMA945: 2agpg180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H48O9P",
        "id": "cpd15348",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "2-Acyl-sn-glycero-3-phosphoglycerol octadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2agpg181",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycero-3-phosphoglycerol octadec-11-enoyl",
            "BiGG: 2agpg181",
            "iAF1260: 2agpg181",
            "iMA945: 2agpg181"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H46O9P",
        "id": "cpd15349",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "2-Acyl-sn-glycero-3-phosphoglycerol octadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ddecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dodecanoyl-sn-glycerol 3-phosphate",
            "BiGG: 2ddecg3p",
            "iAF1260: 2ddecg3p",
            "iMA945: 2ddecg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H30O7P",
        "id": "cpd15350",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "2-dodecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2dhguln",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 2dhguln"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9O7",
        "id": "cpd15351",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "2-Dehydro-L-gulonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2dmmq8",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Demethylmenaquinone 8; 2-demethylmenaquinone 8; 2-demethylmenaquinone-8; DMK-8; demethylmenaquinone; demethylmenaquinone 8; demethylmenaquinone-8",
            "BiGG: 2dmmq8",
            "ChlamyCyc: DEMETHYLMENAQUINONE",
            "EcoCyc: DEMETHYLMENAQUINONE",
            "MetaCyc: DEMETHYLMENAQUINONE",
            "RiceCyc: DEMETHYLMENAQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 858.09,
        "deltagerr": 5.28,
        "formula": "C50H70O2",
        "id": "cpd15352",
        "inchikey": "GDUBPWSFXUAETN-AENDIINCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "2-Demethylmenaquinone 8",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:51:-7.17;1:52:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2dmmql8",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Demethylmenaquinol 8; 2-demethylmenaquinol-8; DMKH2-8; demethylmenaquinol-8",
            "BiGG: 2dmmql8",
            "CornCyc: CPD-12115",
            "EcoCyc: CPD-12115",
            "MetaCyc: CPD-12115; CPD0-2129",
            "iAF1260: 2dmmql8"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 861.79,
        "deltagerr": 4.99,
        "formula": "C50H72O2",
        "id": "cpd15353",
        "inchikey": "FGYPGICSXJEKCG-AENDIINCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "2-Demethylmenaquinol 8",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:11.02;1:52:9.16",
        "pkb": "1:51:-6.01;1:52:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2hdec9eg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexadec-9-enoyl-sn-glycerol 3-phosphate",
            "BiGG: 2hdec9eg3p",
            "iAF1260: 2hdec9eg3p",
            "iMA945: 2hdec9eg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H36O7P",
        "id": "cpd15354",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "2-hexadec-9-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2hdecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexadecanoyl-sn-glycerol 3-phosphate",
            "BiGG: 2hdecg3p",
            "iAF1260: 2hdecg3p",
            "iMA945: 2hdecg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H38O7P",
        "id": "cpd15355",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "2-hexadecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2odec11eg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-octadec-11-enoyl-sn-glycerol 3-phosphate",
            "BiGG: 2odec11eg3p",
            "iAF1260: 2odec11eg3p",
            "iMA945: 2odec11eg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H40O7P",
        "id": "cpd15357",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "2-octadec-11-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2odecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-octadecanoyl-sn-glycerol 3-phosphate",
            "BiGG: 2odecg3p",
            "iAF1260: 2odecg3p",
            "iMA945: 2odecg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H42O7P",
        "id": "cpd15358",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "2-octadecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ombzl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-6-methoxy-1,4-benzoquinol; 2-Octaprenyl-6-methoxy-1-4-benzoquinol; 2-methoxy-6-all trans-octaprenyl-1,4-benzoquinol; 2-methoxy-6-all trans-octaprenyl-2-methoxy-1,4-benzoquinol; 2-methoxy-6-octaprenyl-2-methoxy-1,4-benzoquinol; 2-octaprenyl-6-methoxy-1,4-benzoquinol; 2-octaprenyl-6-methoxy-benzene-1,4-diol; 2-octaprenyl-6-methoxyhydroquinone; 2-octaprenyl-6-methoxyquinol",
            "BiGG: 2ombz; 2ombzl",
            "ChlamyCyc: OCTAPRENYL-METHOXY-BENZOQUINONE",
            "CornCyc: OCTAPRENYL-METHOXY-BENZOQUINONE",
            "EcoCyc: OCTAPRENYL-METHOXY-BENZOQUINONE",
            "MetaCyc: OCTAPRENYL-METHOXY-BENZOQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 796.18,
        "deltagerr": 4.98,
        "formula": "C47H72O3",
        "id": "cpd15359",
        "inchikey": "CZFRMASEEPTBAQ-MYCGWMCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 684.0,
        "name": "2-Octaprenyl-6-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:9.73;1:49:11.63",
        "pkb": "1:48:-5.65;1:49:-5.08;1:50:-4.91",
        "smiles": "COc1cc(O)cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2omhmbl",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 2omhmbl",
            "iMO1053-PAO1: 2omhmbl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H74O4",
        "id": "cpd15360",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ommbl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octaprenyl-3-methyl-6-methoxy- 1,4-benzoquinol; 2-Octaprenyl-3-methyl-6-methoxy-1-4-benzoquinol; 2-Octaprenyl3-methyl-6-methoxy- 1,4-benzoquinol; 2-octaprenyl-3-methyl-6-methoxy-1,4-benzenediol; 2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol; 2-octaprenyl-3-methyl-6-methoxyhydroquinone; 2-octaprenyl-3-methyl-6-methoxyquinol; 6-methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-octaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-octaprenylquinol",
            "AraCyc: OCTAPRENYL-METHYL-METHOXY-BENZQ",
            "BiGG: 2ommb; 2ommbl",
            "ChlamyCyc: OCTAPRENYL-METHYL-METHOXY-BENZQ",
            "CornCyc: OCTAPRENYL-METHYL-METHOXY-BENZQ",
            "MetaCyc: OCTAPRENYL-METHYL-METHOXY-BENZQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 815.84,
        "deltagerr": 5.11,
        "formula": "C48H74O3",
        "id": "cpd15361",
        "inchikey": "HDSGDGSLNMIMKU-KFSSTAEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 698.0,
        "name": "2-Octaprenyl3-methyl-6-methoxy- 1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:9.98;1:50:11.81",
        "pkb": "1:49:-5.64;1:50:-5.08;1:51:-4.89",
        "smiles": "COc1cc(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2tdec7eg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-tetradec-7-enoyl-sn-glycerol 3-phosphate",
            "BiGG: 2tdec7eg3p",
            "iAF1260: 2tdec7eg3p",
            "iMA945: 2tdec7eg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H32O7P",
        "id": "cpd15362",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "2-tetradec-7-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2tdecg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-tetradecanoyl-sn-glycerol 3-phosphate",
            "BiGG: 2tdecg3p",
            "iAF1260: 2tdecg3p",
            "iMA945: 2tdecg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H34O7P",
        "id": "cpd15363",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "2-tetradecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2tpr3dpcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-(5''-triphospho-alpha-D-ribosyl)-3'-dephospho-CoA; 2'-(5''-triphosphoribosyl)-3'-dephospho-CoA; 2'-(5-Triphospho-alpha-D-ribosyl)-3'-dephospho-CoA; 2'-(5-Triphosphoribosyl)-3'-dephospho-CoA; 2'-(5-triphosphoribosyl)-3'-dephospho-CoA; 2-5-triphosphoribosyl-3-dephospho-CoA",
            "BiGG: 2tpr3dpcoa",
            "EcoCyc: 2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO-",
            "KEGG: C19771",
            "MetaCyc: 2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO-",
            "iAF1260: 2tpr3dpcoa"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -893.99,
        "deltagerr": 2.1,
        "formula": "C26H41N7O26P5S",
        "id": "cpd15364",
        "inchikey": "NFWZJXFBUKDGOX-HWCXJHOSSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1054.0,
        "name": "2'-(5''-triphosphoribosyl)-3'-dephospho-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.58;1:17:0.85;1:20:7.42;1:21:0.84;1:42:2.53;1:46:3.07",
        "pkb": "1:29:-3.39;1:37:4.94",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hcddec5eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-hydroxy-cis-dodec-5-enoyl-[acyl-carrier protein]",
            "BiGG: 3hcddec5eACP",
            "iAF1260: 3hcddec5eACP",
            "iJN746: 3hcddec5eACP",
            "iMA945: 3hcddec5eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H41N2O9PRS",
        "id": "cpd15366",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.0,
        "name": "(R)-3-hydroxy-cis-dodec-5-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hcmrs7eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-hydroxy-cis-myristol-7-eoyl-[acyl-carrier protein]",
            "BiGG: 3hcmrs7eACP",
            "iAF1260: 3hcmrs7eACP",
            "iJN746: 3hcmrs7eACP",
            "iMA945: 3hcmrs7eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H45N2O9PRS",
        "id": "cpd15368",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "(R)-3-hydroxy-cis-myristol-7-eoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hcpalm9eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-hydroxy-cis-palm-9-eoyl-[acyl-carrier protein]",
            "BiGG: 3hcpalm9eACP",
            "iAF1260: 3hcpalm9eACP",
            "iJN746: 3hcpalm9eACP",
            "iMA945: 3hcpalm9eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H49N2O9PRS",
        "id": "cpd15369",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "(R)-3-hydroxy-cis-palm-9-eoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hcvac11eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-hydroxy-cis-vacc-11-enoyl-[acyl-carrier protein]",
            "BiGG: 3hcvac11eACP",
            "JP_Creinhardtii_MSB: M_3hcvac11eACP_h",
            "iAF1260: 3hcvac11eACP",
            "iJN746: 3hcvac11eACP",
            "iMA945: 3hcvac11eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O9PRS",
        "id": "cpd15370",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.0,
        "name": "(R)-3-hydroxy-cis-vacc-11-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hoctaACP",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxyoctadecanoyl-[acyl-carrier protein]; R-3-Hydroxyoctadecanoyl-acyl-carrierprotein-",
            "BiGG: 3hoctaACP",
            "JP_Creinhardtii_MSB: M_3hoctaACP_h",
            "iAF1260: 3hoctaACP",
            "iIT341: 3hoctaACP",
            "iJN746: 3hoctaACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H55N2O9PRS",
        "id": "cpd15371",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.0,
        "name": "R-3-Hydroxyoctadecanoyl-acyl-carrierprotein-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ocddec5eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cis-dodec-5-enoyl-[acyl-carrier protein]",
            "BiGG: 3ocddec5eACP",
            "iAF1260: 3ocddec5eACP",
            "iJN746: 3ocddec5eACP",
            "iMA945: 3ocddec5eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H39N2O9PRS",
        "id": "cpd15373",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 551.0,
        "name": "3-oxo-cis-dodec-5-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ocmrs7eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cis-myristol-7-eoyl-[acyl-carrier protein]",
            "BiGG: 3ocmrs7eACP",
            "iAF1260: 3ocmrs7eACP",
            "iJN746: 3ocmrs7eACP",
            "iMA945: 3ocmrs7eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H43N2O9PRS",
        "id": "cpd15374",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "3-oxo-cis-myristol-7-eoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ocpalm9eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cis-palm-9-eoyl-[acyl-carrier protein]",
            "BiGG: 3ocpalm9eACP",
            "iAF1260: 3ocpalm9eACP",
            "iJN746: 3ocpalm9eACP",
            "iMA945: 3ocpalm9eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H47N2O9PRS",
        "id": "cpd15375",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "3-oxo-cis-palm-9-eoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ocvac11eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cis-vacc-11-enoyl-[acyl-carrier protein]",
            "BiGG: 3ocvac11eACP",
            "JP_Creinhardtii_MSB: M_3ocvac11eACP_h",
            "iAF1260: 3ocvac11eACP",
            "iJN746: 3ocvac11eACP",
            "iMA945: 3ocvac11eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H51N2O9PRS",
        "id": "cpd15376",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "3-oxo-cis-vacc-11-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ooctdACP",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 3ooctdACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O9PRS",
        "id": "cpd15377",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.0,
        "name": "3-Oxooctadecanoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4hba",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(hydroxymethyl)phenol; 4-Hydroxy-benzyl alcohol; 4-Hydroxy-benzylalcohol; 4-Hydroxybenzyl alcohol; 4-hydroxybenzyl alcohol; p-Hydroxybenzyl alcohol; p-Methylolphenol; p-hydroxybenzyl alcohol; p-methylolphenol",
            "BiGG: 4hba",
            "EcoCyc: 4-HYDROXY-BENZYL-ALCOHOL",
            "KEGG: C17467",
            "MetaCyc: 4-HYDROXY-BENZYL-ALCOHOL",
            "RiceCyc: 4-HYDROXY-BENZYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.43,
        "deltagerr": 0.65,
        "formula": "C7H8O2",
        "id": "cpd15378",
        "inchikey": "BVJSUAQZOZWCKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "4-Hydroxy-benzylalcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.21;1:9:9.48",
        "pkb": "1:7:-2.79;1:9:-5.96",
        "smiles": "OCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5drib",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-deoxyribose; 5-Deoxy-D-ribose; 5-deoxy-D-ribose",
            "BiGG: 5drib",
            "EcoCyc: CPD0-2167",
            "MetaCyc: CPD0-2167",
            "iAF1260: 5drib",
            "iMA945: 5drib"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.17,
        "deltagerr": 0.24,
        "formula": "C5H10O4",
        "id": "cpd15380",
        "inchikey": "WDRISBUVHBMJEF-MROZADKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "5'-deoxyribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.47;1:8:12.40;1:9:13.91",
        "pkb": "1:6:-7.63;1:7:-3.05;1:8:-3.89;1:9:-3.64",
        "smiles": "C[C@@H](O)[C@@H](O)[C@@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LalaDglu",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-D-Glu; L-Ala-gamma-D-Glu; L-alanine-D-glutamate; L-alanyl-D-glutamate",
            "BiGG: LalaDglu",
            "EcoCyc: CPD0-2190",
            "MetaCyc: CPD0-2190",
            "iAF1260: LalaDglu",
            "iMA945: LalaDglu"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.33,
        "deltagerr": 0.66,
        "formula": "C8H13N2O5",
        "id": "cpd15385",
        "inchikey": "VYZAGTDAHUIRQA-CRCLSJGQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "L-alanine-D-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.49;1:11:4.11;1:14:3.27",
        "pkb": "1:9:8.39;1:13:-4.20",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LalaDgluMdap",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanine-D-glutamate-meso-2,6-diaminoheptanedioate",
            "BiGG: LalaDgluMdap",
            "iAF1260: LalaDgluMdap",
            "iMA945: LalaDgluMdap"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N4O8",
        "id": "cpd15386",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "L-alanine-D-glutamate-meso-2,6-diaminoheptanedioate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "LalaDgluMdapDala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine",
            "BiGG: LalaDgluMdapDala",
            "EcoCyc: CPD0-2256",
            "MetaCyc: CPD0-2256",
            "iAF1260: LalaDgluMdapDala",
            "iMA945: LalaDgluMdapDala"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.77,
        "deltagerr": 1.69,
        "formula": "C18H30N5O9",
        "id": "cpd15387",
        "inchikey": "BAPAFFOXTCMVCC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "L-alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.22;1:22:13.65;1:23:13.13;1:28:2.69;1:29:3.79;1:31:3.26",
        "pkb": "1:19:8.09;1:20:8.69",
        "smiles": "CC([NH3+])C(=O)NC(CCCC(NC(=O)CCC(NC(=O)C(C)[NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LalaLglu",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Glu; L-Ala-L-Glu; L-alanine-L-glutamate; L-alanyl-L-glutamate; ala-glu",
            "BiGG: LalaLglu",
            "EcoCyc: CPD0-1445",
            "MetaCyc: CPD0-1445",
            "iAF1260: LalaLglu",
            "iMA945: LalaLglu"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.33,
        "deltagerr": 0.66,
        "formula": "C8H13N2O5",
        "id": "cpd15388",
        "inchikey": "VYZAGTDAHUIRQA-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "L-alanine-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.49;1:11:4.11;1:15:3.27",
        "pkb": "1:9:8.39;1:13:-4.20",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nmtrp",
        "abstract_compound": null,
        "aliases": [
            "BiGG: Nmtrp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14N2O2",
        "id": "cpd15389",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "N-Methyltryptophan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "acgal1p",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosamine 1-phosphate; N-Acetyl-alpha-D-galactosamine 1-phosphate; N-acetyl-alpha-D-galactosamine 1-phosphate",
            "AraCyc: CPD-7246",
            "BiGG: acgal1p",
            "EcoCyc: CPD-7246",
            "KEGG: C18060",
            "MetaCyc: CPD-7246"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -275.66,
        "deltagerr": 0.58,
        "formula": "C8H14NO9P",
        "id": "cpd15390",
        "inchikey": "FZLJPEPAYPUMMR-JAJWTYFOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "N-Acetyl-D-galactosamine 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.20;1:10:13.01;1:13:1.18;1:14:6.24;1:15:14.87;1:16:12.27",
        "pkb": "1:4:-4.54;1:7:-3.52;1:10:-3.63;1:15:-2.98;1:19:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acmum6p",
        "abstract_compound": null,
        "aliases": [
            "Name: MurNAc 6-phosphate; N-Acetylmuramate 6-phosphate; N-Acetylmuramic acid 6-phosphate; N-acetylmuramate 6-phosphate",
            "BiGG: acmum6p",
            "KEGG: C16698",
            "iAF1260: acmum6p",
            "iMA945: acmum6p"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -312.33,
        "deltagerr": 0.67,
        "formula": "C11H17NO11P",
        "id": "cpd15391",
        "inchikey": "NMEMTQKUEVNSPV-MKFCKLDKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "MurNAc 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.57;1:8:12.93;1:11:11.63;1:19:3.54;1:23:1.22;1:24:6.36",
        "pkb": "1:8:-3.64;1:11:-4.23;1:17:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acolipa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A; 4-amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A",
            "BiGG: acolipa",
            "EcoCyc: CPD0-2293",
            "MetaCyc: CPD0-2293",
            "iAF1260: acolipa",
            "iMA945: acolipa"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -3372.51,
        "deltagerr": 20.11,
        "formula": "C167H293N3O92P4",
        "id": "cpd15392",
        "inchikey": "BIMZBRJXERRTKJ-IXLZYMIMSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4303.0,
        "name": "4-Amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A",
        "notes": [
            "GC"
        ],
        "pka": "1:215:2.48;1:220:0.73;1:221:5.82;1:222:0.24;1:224:5.30;1:226:1.19;1:227:6.42;1:229:1.69",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "allul6p",
        "abstract_compound": null,
        "aliases": [
            "Name: Allulose 6-phosphate; D-Allulose 6-phosphate; D-allulose 6-phosphate; D-allulose-6-P; D-allulose-6-phosphate",
            "BiGG: allul6p",
            "EcoCyc: D-ALLULOSE-6-PHOSPHATE",
            "KEGG: C18096",
            "MetaCyc: D-ALLULOSE-6-PHOSPHATE",
            "iAF1260: allul6p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -429.92,
        "deltagerr": 0.74,
        "formula": "C6H11O9P",
        "id": "cpd15394",
        "inchikey": "GSXOAOHZAIYLCY-JKUQZMGJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Allulose 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.99;1:10:10.28;1:11:12.73;1:13:14.68;1:14:1.22;1:15:6.25",
        "pkb": "1:2:-4.42;1:7:-3.69;1:10:-4.86;1:11:-4.03;1:13:-3.45",
        "smiles": "O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpp",
        "abstract_compound": null,
        "aliases": [
            "Name: applipoprotein",
            "BiGG: alpp",
            "iAF1260: alpp",
            "iMA945: alpp"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NOR2S",
        "id": "cpd15395",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 106.0,
        "name": "applipoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "anhgm",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid",
            "BiGG: anhgm",
            "iAF1260: anhgm",
            "iMA945: anhgm"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29N2O12",
        "id": "cpd15396",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "anhgm3p",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tripeptide",
            "BiGG: anhgm3p",
            "EcoCyc: CPD0-2155",
            "MetaCyc: CPD0-2155",
            "iAF1260: anhgm3p",
            "iMA945: anhgm3p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -123.78,
        "deltagerr": 2.67,
        "formula": "C34H52N6O19",
        "id": "cpd15397",
        "inchikey": "ZWZMFRJKRXDGBE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.0,
        "name": "N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tripeptide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:11.64;1:38:12.58;1:39:12.11;1:40:13.85;1:46:4.26;1:52:1.79;1:55:3.56",
        "pkb": "1:35:9.52",
        "smiles": "CC(=O)NC1=COC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anhgm4p",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2292; N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tetrapeptide",
            "BiGG: anhgm4p",
            "EcoCyc: CPD0-2292",
            "MetaCyc: CPD0-2292",
            "iAF1260: anhgm4p",
            "iMA945: anhgm4p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H57N7O18R",
        "id": "cpd15398",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 919.0,
        "name": "N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tetrapeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:38:11.25;1:39:13.90;1:40:12.51;1:42:12.10;1:43:13.36;1:53:2.79;1:56:3.45",
        "pkb": "1:37:11.73",
        "smiles": "*C([NH3+])CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C2COC(O2)[C@@H]1NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anhm",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-anhydrous-N-Acetylmuramate",
            "BiGG: anhm",
            "iAF1260: anhm",
            "iMA945: anhm"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16NO7",
        "id": "cpd15399",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "1,6-anhydrous-N-Acetylmuramate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "anhm3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-anhydrous-N-Acetylmuramyl-tripeptide",
            "BiGG: anhm3p",
            "EcoCyc: CPD0-2284",
            "MetaCyc: CPD0-2284",
            "iAF1260: anhm3p",
            "iMA945: anhm3p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.53,
        "deltagerr": 2.04,
        "formula": "C26H41N5O14",
        "id": "cpd15400",
        "inchikey": "KGVLFEPQSVUIRC-FYQNUYSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 645.0,
        "name": "1,6-anhydrous-N-Acetylmuramyl-tripeptide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:11.83;1:30:12.38;1:31:13.91;1:35:4.26;1:36:13.11;1:40:1.79;1:43:3.56",
        "pkb": "1:27:9.52;1:36:-3.63",
        "smiles": "CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anhm4p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-anhydrous-N-Acetylmuramyl-tetrapeptide",
            "BiGG: anhm4p",
            "EcoCyc: CPD0-2285",
            "MetaCyc: CPD0-2285",
            "iAF1260: anhm4p",
            "iMA945: anhm4p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -64.84,
        "deltagerr": 2.45,
        "formula": "C29H46N6O15",
        "id": "cpd15401",
        "inchikey": "OUWAMZWZTFUVMV-NPLPHQDTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 716.0,
        "name": "1,6-anhydrous-N-Acetylmuramyl-tetrapeptide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:11.70;1:32:14.00;1:34:12.62;1:35:12.16;1:39:4.21;1:46:3.58;1:47:1.84",
        "pkb": "1:30:9.52",
        "smiles": "CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apg120",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol dodecanoyl",
            "BiGG: apg120",
            "iAF1260: apg120",
            "iMA945: apg120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H80O11P",
        "id": "cpd15402",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 791.0,
        "name": "acyl phosphatidylglycerol dodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apg140",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol tetradecanoyl",
            "BiGG: apg140",
            "iAF1260: apg140",
            "iMA945: apg140"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H92O11P",
        "id": "cpd15403",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.0,
        "name": "acyl phosphatidylglycerol tetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apg141",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol tetradec-7-enoyl",
            "BiGG: apg141",
            "iAF1260: apg141",
            "iMA945: apg141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H86O11P",
        "id": "cpd15404",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 869.0,
        "name": "acyl phosphatidylglycerol tetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apg160",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol hexadecanoyl",
            "BiGG: apg160",
            "iAF1260: apg160",
            "iMA945: apg160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H104O11P",
        "id": "cpd15405",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 959.0,
        "name": "acyl phosphatidylglycerol hexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apg161",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol hexadec-9-enoyl",
            "BiGG: apg161",
            "iAF1260: apg161",
            "iMA945: apg161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H98O11P",
        "id": "cpd15406",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 953.0,
        "name": "acyl phosphatidylglycerol hexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apg180",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol octadecanoyl",
            "BiGG: apg180",
            "iAF1260: apg180",
            "iMA945: apg180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H116O11P",
        "id": "cpd15407",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1043.0,
        "name": "acyl phosphatidylglycerol octadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apg181",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol octadec-11-enoyl",
            "BiGG: apg181",
            "iAF1260: apg181",
            "iMA945: apg181"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H110O11P",
        "id": "cpd15408",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1037.0,
        "name": "acyl phosphatidylglycerol octadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "aragund",
        "abstract_compound": null,
        "aliases": [
            "Name: O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate",
            "BiGG: aragund",
            "EcoCyc: CPD0-2290",
            "MetaCyc: CPD0-2290",
            "iAF1260: aragund"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 641.35,
        "deltagerr": 7.06,
        "formula": "C71H115NO17P2",
        "id": "cpd15410",
        "inchikey": "WYHMIVUCEAXZMZ-LRILUZMESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1315.0,
        "name": "O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:72:12.10;1:73:14.81;1:76:14.11;1:77:13.25;1:78:12.71;1:80:3.17;1:81:1.73",
        "pkb": "1:73:-2.98;1:74:-1.57;1:76:-3.61;1:77:-3.64;1:78:-3.69",
        "smiles": "CC(=O)NC1C(OP(=O)([O-])OP(=O)([O-])OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)OC(CO)C(O)C1OC1OC(C)C(O)C(O)C1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arbtn",
        "abstract_compound": null,
        "aliases": [
            "BiGG: arbtn; arbtn_fe3"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H33N4O13",
        "id": "cpd15411",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 561.0,
        "name": "aerobactin minus Fe3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "bbtcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(trimethylammonio)butanoayl-CoA; 4-Trimethylammoniobutanoyl-CoA; gamma-Butyrobetainyl-CoA; gamma-butyrobetaine-CoA; gamma-butyrobetainyl-CoA",
            "BiGG: bbtcoa",
            "EcoCyc: GAMMA-BUTYROBETAINYL-COA",
            "KEGG: C20749",
            "MetaCyc: GAMMA-BUTYROBETAINYL-COA",
            "iAF1260: bbtcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -726.87,
        "deltagerr": 4.09,
        "formula": "C28H46N8O17P3S",
        "id": "cpd15412",
        "inchikey": "QAMRRBGWSPTAEJ-SVHODSNWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.0,
        "name": "gamma-butyrobetainyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bglycogen",
        "abstract_compound": null,
        "aliases": [
            "Name: branching glycogen",
            "BiGG: bglycogen",
            "iAF1260: bglycogen",
            "iAF692: bglycogen",
            "iJR904: bglycogen",
            "iMA945: bglycogen"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H52O26",
        "id": "cpd15413",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "branching glycogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "btnso",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5-oxide, (3aS,4S,5S,6aR)-; 1H-thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5-oxide, (3aS-(3aalpha,4beta,5alpha,6aalpha))-; Biotin sulfoxide; biotin sulfoxide; d-biotin d-sulfoxide",
            "BiGG: btnso",
            "EcoCyc: CPD-722",
            "KEGG: C20386",
            "MetaCyc: CPD-722",
            "iAF1260: btnso"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N2O4S",
        "id": "cpd15414",
        "inchikey": "KCSKCIQYNAOBNQ-YBSFLMRUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "d-biotin d-sulfoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.14;1:15:3.98",
        "pkb": "1:11:-1.83;1:17:-8.27",
        "smiles": "O=C([O-])CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cddec5eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-dodec-5-enoyl-[acyl-carrier protein]; cis-dodec-5-enoyl-[acyl-carrier protein] (n-C12:1)",
            "BiGG: cddec5eACP",
            "iAF1260: cddec5eACP",
            "iJN746: cddec5eACP",
            "iMA945: cddec5eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H41N2O8PRS",
        "id": "cpd15415",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "cis-dodec-5-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdec3eACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-dec-3-enoyl-[acyl-carrier protein]; cis-dec-3-enoyl-[acyl-carrier protein] (n-C10:1)",
            "BiGG: cdec3eACP",
            "iAF1260: cdec3eACP",
            "iJN746: cdec3eACP",
            "iMA945: cdec3eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H37N2O8PRS",
        "id": "cpd15416",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "cis-dec-3-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdddecg",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-didodecanoylglycerol",
            "BiGG: cdpdddecg",
            "iAF1260: cdpdddecg",
            "iJN746: cdpdddecg",
            "iMA945: cdpdddecg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H63N3O15P2",
        "id": "cpd15417",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 839.0,
        "name": "CDP-1,2-didodecanoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdhdec9eg",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dihexadec-9-enoylglycerol",
            "BiGG: cdpdhdec9eg",
            "iAF1260: cdpdhdec9eg",
            "iJN746: cdpdhdec9eg",
            "iMA945: cdpdhdec9eg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H75N3O15P2",
        "id": "cpd15418",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.0,
        "name": "CDP-1,2-dihexadec-9-enoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdhdecg",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dihexadecanoylglycerol",
            "BiGG: cdpdhdecg",
            "iAF1260: cdpdhdecg",
            "iGT196: cdpdhdecg",
            "iJN746: cdpdhdecg",
            "iMA945: cdpdhdecg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H79N3O15P2",
        "id": "cpd15419",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 951.0,
        "name": "CDP-1,2-dihexadecanoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdodec11eg",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dioctadec-11-enoylglycerol",
            "BiGG: cdpdodec11eg",
            "iAF1260: cdpdodec11eg",
            "iJN746: cdpdodec11eg",
            "iMA945: cdpdodec11eg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H83N3O15P2",
        "id": "cpd15420",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1003.0,
        "name": "CDP-1,2-dioctadec-11-enoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdodecg",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dioctadecanoylglycerol",
            "BiGG: cdpdodecg",
            "EcoCyc: CPD-12814",
            "MetaCyc: CPD-12814",
            "iAF1260: cdpdodecg",
            "iGT196: cdpdodecg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 233.19,
        "deltagerr": 3.52,
        "formula": "C48H87N3O15P2",
        "id": "cpd15421",
        "inchikey": "PDCWLWQTNQCGRI-IGIWICMZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1007.0,
        "name": "CDP-1,2-dioctadecanoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:19.22;1:54:14.03;1:55:12.56;1:58:3.20;1:60:1.82",
        "pkb": "1:50:4.34;1:52:-7.04;1:54:-3.66;1:55:-3.79;1:65:-4.79",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cdpdtdec7eg",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-ditetradec-7-enoylglycerol",
            "BiGG: cdpdtdec7eg",
            "iAF1260: cdpdtdec7eg",
            "iMA945: cdpdtdec7eg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H67N3O15P2",
        "id": "cpd15422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.0,
        "name": "CDP-1,2-ditetradec-7-enoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdtdecg",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-ditetradecanoylglycerol",
            "BiGG: cdpdtdecg",
            "iAF1260: cdpdtdecg",
            "iMA945: cdpdtdecg"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H71N3O15P2",
        "id": "cpd15423",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 895.0,
        "name": "CDP-1,2-ditetradecanoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn120",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (tetradodecanoyl, n-C12:0); cardiolipin tetradodecanoyl",
            "BiGG: clpn120",
            "iAF1260: clpn120",
            "iJN746: clpn120",
            "iMA945: clpn120"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C57H108O17P2",
        "id": "cpd15425",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1126.0,
        "name": "cardiolipin tetradodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn140",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin tetratetradecanoyl",
            "BiGG: clpn140",
            "iAF1260: clpn140",
            "iMA945: clpn140"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C65H124O17P2",
        "id": "cpd15426",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1238.0,
        "name": "cardiolipin tetratetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn141",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin tetratetradec-7-enoyl",
            "BiGG: clpn141",
            "iAF1260: clpn141",
            "iMA945: clpn141"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C65H116O17P2",
        "id": "cpd15427",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1230.0,
        "name": "cardiolipin tetratetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn160",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin tetrahexadecanoyl",
            "BiGG: clpn160",
            "iAF1260: clpn160",
            "iJN746: clpn160",
            "iMA945: clpn160"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H140O17P2",
        "id": "cpd15428",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1350.0,
        "name": "cardiolipin tetrahexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn161",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (tetrahexadec-9-enoyl, n-C16:1); cardiolipin tetrahexadec-9-enoyl",
            "BiGG: clpn161",
            "iAF1260: clpn161",
            "iJN746: clpn161",
            "iMA945: clpn161"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H132O17P2",
        "id": "cpd15429",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1342.0,
        "name": "cardiolipin tetrahexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn180",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (tetraoctadecanoyl, n-C18:0); cardiolipin tetraoctadecanoyl",
            "BiGG: clpn180",
            "iAF1260: clpn180",
            "iJN746: clpn180",
            "iMA945: clpn180"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C81H156O17P2",
        "id": "cpd15430",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1462.0,
        "name": "cardiolipin tetraoctadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn181",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (tetraoctadec-11-enoyl, n-C18:1); cardiolipin tetraoctadec-11-enoyl",
            "BiGG: clpn181",
            "iAF1260: clpn181",
            "iJN746: clpn181",
            "iMA945: clpn181"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C81H148O17P2",
        "id": "cpd15431",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1454.0,
        "name": "cardiolipin tetraoctadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "colipa",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide lipid A",
            "BiGG: colipa",
            "EcoCyc: CPD0-2271",
            "MetaCyc: CPD0-2271",
            "iAF1260: colipa",
            "iMA945: colipa"
        ],
        "charge": -11,
        "comprised_of": null,
        "deltag": -645.11,
        "deltagerr": 9.02,
        "formula": "C176H303N2O100P4",
        "id": "cpd15432",
        "inchikey": "SFVRSCGTAWOHDB-JMYCZVSXSA-C",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4171.0,
        "name": "core oligosaccharide lipid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:233:1.46;1:234:5.62;1:235:0.97;1:237:5.17;1:238:0.14;1:240:6.01;1:241:0.59;1:242:6.51",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])C(COC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(OC4(C(=O)[O-])CC(O)C(O)C(C(O)CO)O4)C(OC4OC(C)C(O)C(O)C4O)C(C(O)CO)O3)C(OC3OC(C(O)CO)C(OP(=O)([O-])[O-])C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(=O)([O-])[O-])C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(C(O)CO)O2)O[C@@H](OC[C@H]2OC(OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cpe160",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylethanolamine dihexadec-9,10-cyclo-anoyl",
            "BiGG: cpe160",
            "iAF1260: cpe160",
            "iJN746: cpe160",
            "iMA945: cpe160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H73NO8P",
        "id": "cpd15433",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "cyclopropane phosphatidylethanolamine dihexadec-9,10-cyclo-anoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cpe180",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo); cyclopropane phosphatidylethanolamine dioctadec-11,12-cyclo-anoyl",
            "BiGG: cpe180",
            "iAF1260: cpe180",
            "iJN746: cpe180",
            "iMA945: cpe180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H81NO8P",
        "id": "cpd15434",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.0,
        "name": "cyclopropane phosphatidylethanolamine dioctadec-11,12-cyclo-anoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cpg160",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylglycerol dihexadec-9,10-cyclo-anoyl",
            "BiGG: cpg160",
            "iAF1260: cpg160",
            "iJN746: cpg160",
            "iMA945: cpg160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H74O10P",
        "id": "cpd15435",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 745.0,
        "name": "cyclopropane phosphatidylglycerol dihexadec-9,10-cyclo-anoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cpg180",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylglycerol dioctadec-11,12-cyclo-anoyl",
            "BiGG: cpg180",
            "iAF1260: cpg180",
            "iJN746: cpg180",
            "iMA945: cpg180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H82O10P",
        "id": "cpd15436",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 801.0,
        "name": "cyclopropane phosphatidylglycerol dioctadec-11,12-cyclo-anoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cpgn",
        "abstract_compound": null,
        "aliases": [
            "Name: coprogen; ferric coprogen",
            "BiGG: cpgn",
            "EcoCyc: CPD0-621",
            "MetaCyc: CPD0-621",
            "iAF1260: cpgn",
            "iMA945: cpgn"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -341.03,
        "deltagerr": 4.84,
        "formula": "C35H56FeN6O13",
        "id": "cpd15437",
        "inchikey": "CNQOFHQPFCWVMD-DWZMLRRXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "coprogen",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.57;1:37:11.85;1:38:10.82;1:42:17.11;1:51:8.32;1:52:9.27;1:53:8.80;2:1:5.46",
        "pkb": "1:42:-2.14;1:44:-1.54;1:51:-5.51;1:52:-5.51;1:53:-5.51",
        "smiles": "CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\\C)CCO)NC1=O.[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cpgn-un",
        "abstract_compound": null,
        "aliases": [
            "Name: coprogen unloaded (no Fe(III))",
            "BiGG: cpgn_un",
            "EcoCyc: CPD0-2262",
            "MetaCyc: CPD0-2262",
            "iAF1260: cpgn-un",
            "iMA945: cpgn-un"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -341.03,
        "deltagerr": 4.84,
        "formula": "C35H56N6O13",
        "id": "cpd15438",
        "inchikey": "UOAJJXLNFIOBGG-WGRRYVMGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 768.0,
        "name": "coprogen unloaded (no Fe(III))",
        "notes": [
            "GC"
        ],
        "pka": "1:36:15.51;1:37:10.83;1:38:11.97;1:42:17.11;1:51:9.27;1:52:8.32;1:53:8.79",
        "pkb": "1:42:-2.00;1:44:-1.26;1:51:-5.51;1:52:-5.51;1:53:-5.52",
        "smiles": "CC(=O)NC(CCN(O)C(=O)/C=C(\\C)CCO)CC(=O)OCC/C(C)=C/C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)/C=C(/C)CCO)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crnDcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: D-carnitinyl-CoA",
            "BiGG: crnDcoa",
            "DF_Athaliana: D-CARNITINYL-COA",
            "MetaCyc: D-CARNITINYL-COA",
            "RiceCyc: D-CARNITINYL-COA",
            "SorghumCyc: D-CARNITINYL-COA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -764.91,
        "deltagerr": 4.1,
        "formula": "C28H46N8O18P3S",
        "id": "cpd15439",
        "inchikey": "BBRISSLDTUHWKG-ZORKKWTOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "D-carnitinyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:12.61;1:43:0.92;1:45:5.94;1:46:0.83;1:48:3.27",
        "pkb": "1:32:4.89;1:33:-7.46;1:34:-1.06;1:40:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crncoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-4-(trimethylamino)butanoyl-CoA; Carnitinyl-CoA; L-Carnitinyl-CoA; L-carnitinyl-CoA; L-carnityl-CoA",
            "BiGG: crncoa",
            "EcoCyc: L-CARNITINYL-COA",
            "KEGG: C20750",
            "MetaCyc: L-CARNITINYL-COA",
            "RiceCyc: L-CARNITINYL-COA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -764.91,
        "deltagerr": 4.1,
        "formula": "C28H46N8O18P3S",
        "id": "cpd15440",
        "inchikey": "BBRISSLDTUHWKG-PVMHLSDZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "Carnitinyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ctbtcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-(Trimethylammonio)but-2-enoyl-CoA; (E)-4-(trimethylammonio)but-2-enoyl-CoA; Crotonobetainyl-CoA; crotonobetainyl-CoA",
            "BiGG: ctbtcoa",
            "EcoCyc: CROTONOBETAINYL-COA",
            "KEGG: C20748",
            "MetaCyc: CROTONOBETAINYL-COA",
            "iAF1260: ctbtcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -706.06,
        "deltagerr": 4.1,
        "formula": "C28H44N8O17P3S",
        "id": "cpd15441",
        "inchikey": "WAUPBDVHJXXZGW-HXPULJKESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.0,
        "name": "crotonobetainyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dhmptp",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(L-threo-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate; 7,8-dihydromonapterin triphosphate; H2MTP; dihydromonapterin-triphosphate",
            "BiGG: dhmptp",
            "EcoCyc: DIHYDROMONAPTERIN-TRIPHOSPHATE",
            "MetaCyc: DIHYDROMONAPTERIN-TRIPHOSPHATE",
            "iAF1260: dhmptp"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -704.45,
        "deltagerr": 2.61,
        "formula": "C9H12N5O13P3",
        "id": "cpd15443",
        "inchikey": "DGGUVLXVLHAAGT-NJGYIYPDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "dihydromonapterin-triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.84;1:15:14.31;1:16:12.80;1:19:2.53;1:20:7.21;1:22:3.30;1:24:0.98",
        "pkb": "1:12:0.15;1:15:-3.55;1:16:-3.70",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dsbaox",
        "abstract_compound": null,
        "aliases": [
            "Name: protein disulfide isomerase I (oxidized)",
            "BiGG: dsbaox",
            "iAF1260: dsbaox",
            "iMA945: dsbaox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15446",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "periplasmic protein disulfide isomerase I (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dsbard",
        "abstract_compound": null,
        "aliases": [
            "Name: protein disulfide isomerase I (reduced)",
            "BiGG: dsbard",
            "iAF1260: dsbard",
            "iMA945: dsbard"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15447",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "periplasmic protein disulfide isomerase I (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dsbcox",
        "abstract_compound": null,
        "aliases": [
            "Name: protein disulfide isomerase II (oxidized)",
            "BiGG: dsbcox",
            "iAF1260: dsbcox",
            "iMA945: dsbcox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15448",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "protein disulfide isomerase II (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dsbcrd",
        "abstract_compound": null,
        "aliases": [
            "Name: protein disulfide isomerase II (reduced)",
            "BiGG: dsbcrd",
            "iAF1260: dsbcrd",
            "iMA945: dsbcrd"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15449",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "protein disulfide isomerase II (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dsbdox",
        "abstract_compound": null,
        "aliases": [
            "Name: fused thiol:disulfide interchange protein (oxidized)",
            "BiGG: dsbdox",
            "iAF1260: dsbdox",
            "iMA945: dsbdox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "fused thiol:disulfide interchange protein (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dsbdrd",
        "abstract_compound": null,
        "aliases": [
            "Name: fused thiol:disulfide interchange protein (reduced)",
            "BiGG: dsbdrd",
            "iAF1260: dsbdrd",
            "iMA945: dsbdrd"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15451",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "fused thiol:disulfide interchange protein (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dsbgox",
        "abstract_compound": null,
        "aliases": [
            "Name: disulfide isomerase/thiol-disulphide oxidase (oxidized)",
            "BiGG: dsbgox",
            "iAF1260: dsbgox",
            "iMA945: dsbgox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "periplasmic disulfide isomerase/thiol-disulphide oxidase (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dsbgrd",
        "abstract_compound": null,
        "aliases": [
            "Name: disulfide isomerase/thiol-disulphide oxidase (reduced)",
            "BiGG: dsbgrd",
            "iAF1260: dsbgrd",
            "iMA945: dsbgrd"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15453",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "periplasmic disulfide isomerase/thiol-disulphide oxidase (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dtdp4aaddg",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-4N-acetyl-alpha-D-fucosamine; TDP-Fuc4NAc; dTDP-4-acetamido-4,6-dideoxy-D-galactose; dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose; dTDP-4-acetamido-alpha-D-fucose; dTDP-Fuc4NAc; dTDP-N-acetylthomosamine",
            "AraCyc: TDP-FUC4NAC",
            "BiGG: dtdp4aaddg",
            "EcoCyc: TDP-FUC4NAC",
            "KEGG: C20415",
            "MetaCyc: TDP-FUC4NAC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -681.24,
        "deltagerr": 3.07,
        "formula": "C18H27N3O15P2",
        "id": "cpd15454",
        "inchikey": "YHXQWYBLXUELDA-HYPDDMKDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "dTDP-4-acetamido-4,6-dideoxy-D-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:9.96;1:13:13.89;1:20:3.18;1:24:1.73;1:30:12.26;1:33:14.47;1:35:13.16",
        "pkb": "1:13:-3.24;1:30:-3.95;1:33:-3.52;1:37:-1.34",
        "smiles": "CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eca2und",
        "abstract_compound": null,
        "aliases": [
            "Name: (enterobacterial common antigen)2 undecaprenyl-diphosphate; (enterobacterial common antigen)x2 undecaprenyl-diphosphate",
            "BiGG: eca2und",
            "EcoCyc: CPD0-2135",
            "MetaCyc: CPD0-2135",
            "iAF1260: eca2und",
            "iMA945: eca2und"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 477.45,
        "deltagerr": 8.88,
        "formula": "C103H162N6O37P2",
        "id": "cpd15455",
        "inchikey": "MZJZIKXMNHVIKT-FTHPUIOFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2136.0,
        "name": "(enterobacterial common antigen)x2 undecaprenyl-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:95:19.47;1:106:11.69;1:108:12.15;1:109:12.61;1:126:3.80;1:128:3.32;1:130:2.84;1:132:1.71",
        "pkb": "",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@@H](NC(C)=O)[C@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eca3und",
        "abstract_compound": null,
        "aliases": [
            "Name: (enterobacterial common antigen)3 undecaprenyl-diphosphate; (enterobacterial common antigen)x3 undecaprenyl-diphosphate",
            "BiGG: eca3und",
            "EcoCyc: CPD0-2139",
            "MetaCyc: CPD0-2139",
            "iAF1260: eca3und",
            "iMA945: eca3und"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 363.45,
        "deltagerr": 10.56,
        "formula": "C127H198N9O52P2",
        "id": "cpd15456",
        "inchikey": "GPIOMJJQJHAZOP-DPFYTYAPSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2742.0,
        "name": "(enterobacterial common antigen)x3 undecaprenyl-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:134:11.68;1:135:12.15;1:136:12.61;1:160:3.50;1:162:3.15;1:164:3.94;1:166:2.73;1:168:1.70",
        "pkb": "",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@H]7O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]7O)[C@H](O)[C@@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@@H](NC(C)=O)[C@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eca4colipa",
        "abstract_compound": null,
        "aliases": [
            "Name: (enterobacterial common antigen)4-core oligosaccharide-lipid A; (enterobacterial common antigen)x4 core oligosaccharide lipid A",
            "BiGG: eca4colipa",
            "EcoCyc: CPD0-2294",
            "MetaCyc: CPD0-2294",
            "iAF1260: eca4colipa",
            "iMA945: eca4colipa"
        ],
        "charge": -14,
        "comprised_of": null,
        "deltag": -5151.12,
        "deltagerr": 37.07,
        "formula": "C258H426N14O149P4",
        "id": "cpd15457",
        "inchikey": "GNSJIHLSUBWDDQ-ZNIUKDOXSA-A",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 6595.0,
        "name": "(enterobacterial common antigen)x4 core oligosaccharide lipid A",
        "notes": [
            "GC"
        ],
        "pka": "1:356:6.01;1:357:6.51;1:359:0.97;1:360:1.46;1:361:0.14;1:363:0.59;1:365:5.17;1:366:5.62",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](C(=O)[O-])[C@@H](O[C@H]9O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](C(=O)[O-])[C@@H](O[C@H]%12O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@H](C(=O)[O-])[C@@H](O[C@H]%15O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%16O[C@H](CO)[C@@H](O[C@@H]%17O[C@H](C(=O)[O-])[C@@H](O[C@H]%18O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]%18O)[C@H](O)[C@@H]%17NC(C)=O)[C@H](O)[C@H]%16NC(C)=O)[C@H]%15O)[C@H](O)[C@@H]%14NC(C)=O)[C@H](O)[C@H]%13NC(C)=O)[C@H]%12O)[C@H](O)[C@@H]%11NC(C)=O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@@H]8NC(C)=O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eca4und",
        "abstract_compound": null,
        "aliases": [
            "Name: (enterobacterial common antigen)4-undecaprenyl diphosphate; (enterobacterial common antigen)x4 undecaprenyl-diphosphate",
            "BiGG: eca4und",
            "EcoCyc: CPD0-2138",
            "MetaCyc: CPD0-2138",
            "iAF1260: eca4und",
            "iMA945: eca4und"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -2018.5,
        "deltagerr": 20.26,
        "formula": "C151H234N12O67P2",
        "id": "cpd15458",
        "inchikey": "FWMHOCJQWPJMQV-JQQGILLWSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3348.0,
        "name": "(enterobacterial common antigen)x4 undecaprenyl-diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:160:11.84;1:162:12.44;1:194:3.64;1:196:4.04;1:198:3.03;1:200:3.33;1:202:2.65;1:204:1.69",
        "pkb": "",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@H]7O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]7O)[C@H](O)[C@@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](NC(C)=O)[C@@H](C)O[C@H](O[C@@H]5[C@@H](C(=O)[O-])O[C@@H](O[C@@H]6[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]6O)[C@@H](NC(C)=O)[C@H]5O)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@@H](NC(C)=O)[C@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "enlipa",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-[2-aminoethoxy(hydroxy)phosphoryl]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A; phosphoethanolamine KDO(2)-lipid (A); phosphoethanolamine-Kdo2-lipid A",
            "BiGG: enlipa",
            "EcoCyc: CPD-11653",
            "MetaCyc: CPD-11653",
            "iAF1260: enlipa",
            "iMA945: enlipa"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1646.19,
        "deltagerr": 8.65,
        "formula": "C112H202N3O42P3",
        "id": "cpd15459",
        "inchikey": "GSHAAWZSAOJXLM-LKRCKAADSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2355.0,
        "name": "phosphoethanolamine KDO(2)-lipid (A)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:132:2.33;1:134:2.88;1:136:0.57;1:137:5.67;1:139:1.18;1:140:6.37;1:142:1.78",
        "pkb": "1:113:10.00",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OP(=O)([O-])OCC[NH3+])O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fe3dhbzs",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2,3-dihydroxybenzoyl)-L-serine trimer ferric complex; dihydroxybenzoylserine-iron; ferric (2,3-dihydroxybenzoylserine)3; ferric 2,3-dihydroxybenzoylserine; ferric N-(2,3-dihydroxybenzoyl)-L-serine trimer; ferric dihydroxybenzoylserine; hydrolyzed ferric enterobactin complex",
            "BiGG: fe3dhbzs",
            "EcoCyc: CPD0-2482",
            "MetaCyc: CPD0-2482",
            "iAF1260: fe3dhbzs",
            "iMA945: fe3dhbzs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H22FeN3O16",
        "id": "cpd15460",
        "inchikey": "QNAUHHROLOGFEY-UVJOBNTFSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "ferric 2,3-dihydroxybenzoylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:31:13.53;1:32:14.41;1:33:14.00;1:34:15.00;1:45:2.45",
        "pkb": "1:34:-2.86;1:41:-1.65;1:42:-2.25",
        "smiles": "O=C1N[C@H](C(=O)[O-])COC(=O)[C@@H]2COC(=O)[C@H](CO)NC(=O)c3cccc4c3O[Fe-3]35(Oc6cccc1c6O3)(O4)Oc1cccc(c1O5)C(=O)N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fe3hox-un",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(III)hydoxamate, unloaded",
            "BiGG: fe3hox_un",
            "EcoCyc: CPD0-2175",
            "MetaCyc: CPD0-2175",
            "iAF1260: fe3hox-un",
            "iMA945: fe3hox-un"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H23N3O6",
        "id": "cpd15461",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Fe(III)hydoxamate, unloaded",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fecrm-un",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrichrome minus Fe(III); ferrichrome minus Fe(III); ferrichrome with no bound iron",
            "BiGG: fecrm_un",
            "EcoCyc: CPD0-2205",
            "MetaCyc: CPD0-2205",
            "iAF1260: fecrm-un",
            "iMA945: fecrm-un"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H43N9O12",
        "id": "cpd15462",
        "inchikey": "ZZDYFKJSJLUQON-UFYCRDLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 689.0,
        "name": "Ferrichrome minus Fe(III)",
        "notes": [
            "GC",
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        ],
        "pka": "1:28:12.41;1:29:11.26;1:30:11.65;1:31:10.90;1:32:10.44;1:45:8.92;1:46:7.96;1:47:8.44",
        "pkb": "1:45:-5.64;1:46:-5.68;1:47:-5.68",
        "smiles": "CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C=O)NC(=O)CNC(=O)CNC(=O)CNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "feoxam-un",
        "abstract_compound": null,
        "aliases": [
            "Name: ferroxamine minus Fe(3)",
            "BiGG: feoxam_un",
            "iAF1260: feoxam-un",
            "iMA945: feoxam-un"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H49N6O8",
        "id": "cpd15463",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 561.0,
        "name": "ferroxamine minus Fe(3)",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fldox",
        "abstract_compound": null,
        "aliases": [
            "Name: flavodoxin (oxidized)",
            "BiGG: fldox",
            "iAF1260: fldox",
            "iMA945: fldox",
            "iRR1083: fldox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "X",
        "id": "cpd15464",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "flavodoxin (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fldrd",
        "abstract_compound": null,
        "aliases": [
            "Name: flavodoxin (reduced)",
            "BiGG: fldrd; flxr",
            "iAF1260: fldrd",
            "iMA945: fldrd",
            "iRR1083: fldrd"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2X",
        "id": "cpd15465",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 3.0,
        "name": "flavodoxin (reduced)",
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        "pka": "",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "frulys",
        "abstract_compound": null,
        "aliases": [
            "Name: D-fructosyl-L-lysine; Fructoselysine; N6-(D-fructosyl)-L-lysine; fructoselysine",
            "BiGG: frulys",
            "EcoCyc: FRUCTOSELYSINE",
            "KEGG: C16488",
            "MetaCyc: FRUCTOSELYSINE",
            "iAF1260: frulys"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.48,
        "deltagerr": 1.22,
        "formula": "C12H25N2O7",
        "id": "cpd15466",
        "inchikey": "BFSYFTQDGRDJNV-AYHFEMFVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "fructoselysine",
        "notes": [
            "GC",
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        ],
        "pka": "1:6:2.24;1:11:16.39;1:17:15.66;1:19:12.20;1:20:14.63;1:21:13.37",
        "pkb": "1:4:9.51;1:10:8.01;1:17:-2.97;1:19:-3.97;1:20:-3.68;1:21:-3.52",
        "smiles": "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "frulysp",
        "abstract_compound": null,
        "aliases": [
            "Name: fructoselysine Phosphate",
            "BiGG: frulysp",
            "iAF1260: frulysp",
            "iMA945: frulysp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H25N2O10P",
        "id": "cpd15467",
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        "linked_compound": null,
        "mass": 388.0,
        "name": "fructoselysine Phosphate",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "g3ps",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycerophosphoserine; glycerophosphoserine",
            "BiGG: g3ps",
            "EcoCyc: CPD0-2030",
            "MetaCyc: CPD0-2030",
            "iAF1260: g3ps",
            "iJR904: g3ps"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -391.33,
        "deltagerr": 0.68,
        "formula": "C6H13NO8P",
        "id": "cpd15468",
        "inchikey": "ZWZWYGMENQVNFU-UHNVWZDZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Glycerophosphoserine",
        "notes": [
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            "EQ"
        ],
        "pka": "1:8:15.57;1:9:13.64;1:10:1.51;1:13:2.21",
        "pkb": "1:7:9.38;1:8:-2.97;1:9:-3.39",
        "smiles": "[NH3+][C@@H](COP(=O)([O-])OC[C@H](O)CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gagicolipa",
        "abstract_compound": null,
        "aliases": [
            "Name: galactosyl-glucosyl-inner core oligosaccharide lipid A",
            "BiGG: gagicolipa",
            "EcoCyc: CPD0-2258",
            "MetaCyc: CPD0-2258",
            "iAF1260: gagicolipa"
        ],
        "charge": -11,
        "comprised_of": null,
        "deltag": -3135.42,
        "deltagerr": 17.23,
        "formula": "C157H271N2O84P4",
        "id": "cpd15469",
        "inchikey": "KHKIHAMHCBLKAG-JYIDRQHKSA-C",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3655.0,
        "name": "galactosyl-glucosyl-inner core oligosaccharide lipid A",
        "notes": [
            "GC"
        ],
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            "Name: (heptosyl)2-(KDO)2-lipid A; (heptosyl)2-Kdo2-lipid A; Rd1 LPS; heptosyl-heptosyl-Kdo2-lipidA; heptosyl-heptosyl-kdo2-lipidA; heptosyl2-Kdo2-lipid A",
            "BiGG: hhlipa",
            "EcoCyc: CPD0-930",
            "MetaCyc: CPD0-930",
            "iAF1260: hhlipa",
            "iMA945: hhlipa"
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        "linked_compound": null,
        "mass": 2616.0,
        "name": "heptosyl-heptosyl-kdo2-lipidA",
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            "GC"
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        "pka": "1:125:12.51;1:126:11.94;1:151:2.44;1:153:3.06;1:156:0.60;1:157:5.67;1:159:1.28;1:160:6.37",
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        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hlipa",
        "abstract_compound": null,
        "aliases": [
            "Name: Rd2 LPS; heptosyl-Kdo2-lipid A; heptosyl-kdo2-lipidA",
            "BiGG: hlipa",
            "EcoCyc: CPD0-929",
            "MetaCyc: CPD0-929",
            "iAF1260: hlipa",
            "iMA945: hlipa"
        ],
        "charge": -6,
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        "name": "heptosyl-kdo2-lipidA",
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        "pka": "1:118:12.51;1:119:11.94;1:140:2.44;1:142:3.06;1:145:0.60;1:146:5.67;1:148:1.28;1:149:6.37",
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        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hmfurn",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-5-methyl-3(2H)-furanone; 4-hydroxy-5-methyl-3-2H-furanone; HMF (ambiguous); norfuraneol",
            "AraCyc: CPD-10204",
            "BiGG: hmfurn",
            "EcoCyc: CPD-10204",
            "MetaCyc: CPD-10204",
            "PlantCyc: CPD-10204"
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 113.0,
        "name": "4-hydroxy-5-methyl-3-2H-furanone",
        "notes": [
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        "pka": "1:2:6.89;1:7:10.90",
        "pkb": "1:6:-8.24;1:7:-4.36;1:8:-4.91",
        "smiles": "Cc1o[cH-]c(=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hmgth",
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        "aliases": [
            "BiGG: hmgth"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N3O7S",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 336.0,
        "name": "hydroxymethylglutathione",
        "notes": null,
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    },
    {
        "abbreviation": "hphhlipa",
        "abstract_compound": null,
        "aliases": [
            "Name: heptosyl-phospho-heptosyl-heptosyl-Kdo2-lipidA; heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA; inner core oligosaccharide-lipid A",
            "BiGG: hphhlipa",
            "EcoCyc: CPD0-2238",
            "MetaCyc: CPD0-2238",
            "iAF1260: hphhlipa",
            "iMA945: hphhlipa"
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        "mass": 2887.0,
        "name": "heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",
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        "pka": "1:161:2.45;1:163:3.06;1:166:0.42;1:167:5.47;1:168:0.92;1:170:5.98;1:172:1.42;1:173:6.50",
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    {
        "abbreviation": "icolipa",
        "abstract_compound": null,
        "aliases": [
            "Name: inner core oligosaccharide lipid A",
            "BiGG: icolipa",
            "iAF1260: icolipa"
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        "charge": -7,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 3331.0,
        "name": "inner core oligosaccharide lipid A",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "kdo2lipid4p",
        "abstract_compound": null,
        "aliases": [
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            "BiGG: kdo2lipid4p",
            "EcoCyc: CPD0-2265",
            "MetaCyc: CPD0-2265",
            "iAF1260: kdo2lipid4p",
            "iJR904: kdo2lipid4p"
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        "charge": -6,
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        "linked_compound": null,
        "mass": 2076.0,
        "name": "KDO(2)-lipid IV(A) with palmitoleoyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:101:12.53;1:102:11.96;1:120:2.49;1:122:3.12;1:124:0.60;1:125:5.67;1:127:1.29;1:128:6.37",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
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    {
        "abbreviation": "kphphhlipa",
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        "aliases": [
            "Name: Kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-Kdo2-lipidA; inner core oligosaccharide-lipid A with Kdo(III) (E. coli); kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",
            "BiGG: kphphhlipa",
            "EcoCyc: CPD0-2257",
            "MetaCyc: CPD0-2257",
            "iAF1260: kphphhlipa"
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        "name": "kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",
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        "abbreviation": "lipa_cold",
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        "aliases": [
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            "AraCyc: KDO2-LIPID-IVA-COLD",
            "BiGG: lipa_cold",
            "EcoCyc: KDO2-LIPID-IVA-COLD",
            "MetaCyc: KDO2-LIPID-IVA-COLD",
            "PlantCyc: KDO2-LIPID-IVA-COLD"
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        "mass": 2286.0,
        "name": "cold adapted KDO(2)-lipid (A)",
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        "pka": "1:115:12.51;1:116:11.94;1:133:2.49;1:135:3.12;1:138:0.60;1:139:5.67;1:141:1.29;1:142:6.37",
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        "abbreviation": "malthp",
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        "aliases": [
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        "charge": 0,
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        "mass": 1152.0,
        "name": "Maltoheptaose",
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        "source": "Secondary Database"
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    {
        "abbreviation": "maltpt",
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        "aliases": [
            "Name: Maltopentaose; maltopentaose",
            "AraCyc: MALTOPENTAOSE",
            "BiGG: maltpt",
            "BrachyCyc: MALTOPENTAOSE",
            "ChlamyCyc: MALTOPENTAOSE",
            "MetaCyc: MALTOPENTAOSE"
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        "charge": 0,
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        "name": "Maltopentaose",
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        "pka": "1:40:13.75;1:41:14.26;1:42:13.27;1:43:12.16;1:44:12.47;1:45:11.79;1:46:12.81;1:47:11.17",
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        "abbreviation": "man6pglyc",
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        "aliases": [
            "Name: 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate; 2(alpha-D-mannosyl-6-phosphate)-D-glycerate; 2-O-(6-Phospho-alpha-D-mannosyl)-D-glycerate; 2-O-(6-Phospho-alpha-mannosyl)-D-glycerate; 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate",
            "BiGG: man6pglyc",
            "BrachyCyc: CPD0-1063",
            "ChlamyCyc: CPD0-1063",
            "KEGG: C16699",
            "MetaCyc: CPD0-1063"
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        "charge": -3,
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        "linked_compound": null,
        "mass": 346.0,
        "name": "2(alpha-D-Mannosyl-6-phosphate)-D-glycerate",
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        "pka": "1:7:3.35;1:11:15.02;1:14:13.20;1:16:14.44;1:17:12.21;1:21:1.22;1:22:6.37",
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        "abbreviation": "metsox-R-L",
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        "name": "L-methionine-R-sulfoxide",
        "notes": null,
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "metsox-S-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Methionine Sulfoxide; L-methionine S-oxide; L-methionine sulfoxide; L-methionine-S-sulfoxide; methionine sulfoxide",
            "ChlamyCyc: L-METHIONINE_SULFOXIDE",
            "DF_Athaliana: L-METHIONINE_SULFOXIDE",
            "iAF1260: metsox-S-L",
            "iGT196: metsox-S-L",
            "iMA945: metsox-S-L"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "mass": 165.0,
        "name": "L-Methionine Sulfoxide",
        "notes": null,
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        "source": "Secondary Database"
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        "abbreviation": "mql8",
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        "aliases": [
            "Name: MKH2-8; Menaquinol 8; menaquinol-8; reduced menaquinone-8",
            "BiGG: mql8",
            "CornCyc: REDUCED-MENAQUINONE",
            "EcoCyc: REDUCED-MENAQUINONE",
            "MetaCyc: REDUCED-MENAQUINONE",
            "RiceCyc: REDUCED-MENAQUINONE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 881.45,
        "deltagerr": 5.13,
        "formula": "C51H74O2",
        "id": "cpd15499",
        "inchikey": "OIEZRVBFVPGODT-WQWYCSGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "Menaquinol 8",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:11.30;1:53:9.38",
        "pkb": "1:52:-6.00;1:53:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mqn8",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-8; Menaquinone 8; menaquinone-8; mql7",
            "AlgaGEM: S_Menaquinone_c",
            "BiGG: mqn8",
            "EcoCyc: CPD-9728",
            "MetaCyc: CPD-9728",
            "PlantCyc: CPD-9728"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 872.17,
        "deltagerr": 5.27,
        "formula": "C51H72O2",
        "id": "cpd15500",
        "inchikey": "LXKDFTDVRVLXFY-WQWYCSGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 716.0,
        "name": "Menaquinone 8",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:52:-7.22;1:53:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "murein3p3p",
        "abstract_compound": null,
        "aliases": [
            "Name: [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-diaminopimelate]2; a peptidoglycan dimer with tripeptide stems (meso-diaminopimelate containing); two linked disaccharide tripeptide murein units (uncrosslinked, middle of chain); two linked disacharide tripeptide murein units (uncrosslinked, middle of chain)",
            "BiGG: murein3p3p",
            "EcoCyc: CPD0-2272",
            "MetaCyc: CPD0-2272",
            "iAF1260: murein3p3p",
            "iMA945: murein3p3p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H104N12O39R2",
        "id": "cpd15501",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1696.0,
        "name": "two linked disacharide tripeptide murein units (uncrosslinked, middle of chain)",
        "notes": [
            "GC"
        ],
        "pka": "1:98:2.15;1:100:1.58;1:103:4.25;1:105:3.81;1:106:3.44;1:108:3.02",
        "pkb": "1:69:9.83;1:70:9.23",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O*)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein3px3p",
        "abstract_compound": null,
        "aliases": [
            "Name: two disacharide linked murein units, tripeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)",
            "BiGG: murein3px3p",
            "EcoCyc: CPD0-2277",
            "MetaCyc: CPD0-2277",
            "iAF1260: murein3px3p",
            "iMA945: murein3px3p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1177.29,
        "deltagerr": 9.43,
        "formula": "C68H102N12O37",
        "id": "cpd15502",
        "inchikey": "IYFHCENFVZTZLO-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1678.0,
        "name": "two disacharide linked murein units, tripeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:71:11.85;1:80:13.26;1:89:4.02;1:92:4.48;1:103:1.82;1:105:3.61;1:107:3.14",
        "pkb": "1:69:9.52",
        "smiles": "CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C(=O)[O-])CCCC(C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C4NC(C)=O)C(O)C3NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein3px4p",
        "abstract_compound": null,
        "aliases": [
            "Name: two disacharide linked murein units, tripeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
            "BiGG: murein3px4p",
            "EcoCyc: CPD0-2273",
            "MetaCyc: CPD0-2273",
            "iAF1260: murein3px4p",
            "iMA945: murein3px4p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1208.06,
        "deltagerr": 9.96,
        "formula": "C71H107N13O38",
        "id": "cpd15503",
        "inchikey": "LOVDDQLBOGPFKC-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1749.0,
        "name": "two disacharide linked murein units, tripeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:74:11.86;1:84:13.31;1:93:4.01;1:95:4.48;1:108:1.82;1:110:3.60;1:113:3.12",
        "pkb": "1:72:9.52",
        "smiles": "CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C4NC(C)=O)C(O)C3NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein4p3p",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan dimer with tetrapeptide and tripepetide stems (meso diaminopimelate containing); two linked disaccharide tetrapeptide and tripeptide murein units (uncrosslinked, middle of chain); two linked disacharide tetrapeptide and tripeptide murein units (uncrosslinked, middle of chain)",
            "BiGG: murein4p3p",
            "EcoCyc: CPD0-2274",
            "MetaCyc: CPD0-2274",
            "iAF1260: murein4p3p",
            "iMA945: murein4p3p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H109N13O40R2",
        "id": "cpd15504",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1767.0,
        "name": "two linked disacharide tetrapeptide and tripeptide murein units (uncrosslinked, middle of chain)",
        "notes": [
            "GC"
        ],
        "pka": "1:104:4.29;1:105:2.17;1:107:1.60;1:110:3.85;1:111:3.49;1:113:3.07",
        "pkb": "1:72:9.23;1:73:9.83",
        "smiles": "*OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein4p4p",
        "abstract_compound": null,
        "aliases": [
            "Name: [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine]2; a peptidoglycan dimer with tetrapeptide stems (meso-diaminopimelate containing); two linked disacharide tetrapeptide murein units (uncrosslinked, middle of chain)",
            "BiGG: murein4p4p",
            "EcoCyc: CPD0-2269",
            "MetaCyc: CPD0-2269",
            "iAF1260: murein4p4p",
            "iMA945: murein4p4p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H114N14O41R2",
        "id": "cpd15505",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1838.0,
        "name": "two linked disacharide tetrapeptide murein units (uncrosslinked, middle of chain)",
        "notes": [
            "GC"
        ],
        "pka": "1:109:4.32;1:111:3.89;1:112:3.53;1:114:3.12;1:116:1.62;1:118:2.19",
        "pkb": "1:75:9.23;1:76:9.83",
        "smiles": "*OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein4px4p",
        "abstract_compound": null,
        "aliases": [
            "Name: two disacharide linked murein units, tetrapeptide corsslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
            "BiGG: murein4px4p",
            "iAF1260: murein4px4p",
            "iMA945: murein4px4p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H112N14O39",
        "id": "cpd15506",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1820.0,
        "name": "two disacharide linked murein units, tetrapeptide corsslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "murein4px4p4p",
        "abstract_compound": null,
        "aliases": [
            "Name: three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain)",
            "BiGG: murein4px4p4p",
            "EcoCyc: CPD0-2266",
            "MetaCyc: CPD0-2266",
            "iAF1260: murein4px4p4p",
            "iMA945: murein4px4p4p"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1882.91,
        "deltagerr": 15.62,
        "formula": "C111H169N21O59",
        "id": "cpd15507",
        "inchikey": "NPJMJVATSCHTAI-UHFFFAOYSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2739.0,
        "name": "three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:145:3.95;1:147:4.16;1:149:4.41;1:169:3.29;1:171:3.54;1:172:3.75;1:174:4.78;1:176:2.92",
        "pkb": "",
        "smiles": "CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)[O-])C6NC(C)=O)C(O)C5NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C4NC(C)=O)C(O)C3NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein4px4px4p",
        "abstract_compound": null,
        "aliases": [
            "Name: three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",
            "BiGG: murein4px4px4p",
            "iAF1260: murein4px4px4p",
            "iMA945: murein4px4px4p"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C111H167N21O58",
        "id": "cpd15508",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2721.0,
        "name": "three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "murein5p3p",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan dimer with pentapeptide and tripeptide stems (meso-diaminopimelate containing); two linked disaccharide pentapeptide and tripeptide murein units (uncrosslinked, middle of chain); two linked disacharide pentapeptide and tripeptide murein units (uncrosslinked, middle of chain)",
            "BiGG: murein5p3p",
            "EcoCyc: CPD0-2287",
            "MetaCyc: CPD0-2287",
            "iAF1260: murein5p3p",
            "iMA945: murein5p3p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H114N14O41R2",
        "id": "cpd15509",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1838.0,
        "name": "two linked disacharide pentapeptide and tripeptide murein units (uncrosslinked, middle of chain)",
        "notes": [
            "GC"
        ],
        "pka": "1:109:4.26;1:110:2.17;1:112:1.60;1:115:3.83;1:116:3.47;1:118:3.05",
        "pkb": "1:75:9.23;1:76:9.83",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O*)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein5p4p",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan dimer with pentapeptide and tetrapeptide stems (meso-diaminopimelate containing); two linked disaccharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain); two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain)",
            "BiGG: murein5p4p",
            "EcoCyc: CPD0-2245",
            "MetaCyc: CPD0-2245",
            "iAF1260: murein5p4p",
            "iMA945: murein5p4p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C77H119N15O42R2",
        "id": "cpd15510",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1909.0,
        "name": "two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain)",
        "notes": [
            "GC"
        ],
        "pka": "1:114:4.30;1:116:3.87;1:117:3.51;1:119:3.10;1:121:1.62;1:123:2.19",
        "pkb": "1:78:9.23;1:79:9.83",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O*)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein5p5p",
        "abstract_compound": null,
        "aliases": [
            "Name: [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl--D-alanyl-D-alanine]2; a peptidoglycan dimer with pentapeptide stems (meso-diaminopimelate containing); two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",
            "BiGG: murein5p5p",
            "EcoCyc: CPD0-2283",
            "MetaCyc: CPD0-2283",
            "iAF1260: murein5p5p",
            "iGT196: murein5p5p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C80H124N16O43R2",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1980.0,
        "name": "two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",
        "notes": [
            "GC"
        ],
        "pka": "1:119:4.27;1:121:3.84;1:122:3.49;1:124:3.09;1:126:1.62;1:128:2.19",
        "pkb": "1:81:9.23;1:82:9.83",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O*)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein5p5p5p",
        "abstract_compound": null,
        "aliases": [
            "Name: [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]3; a peptidoglycan trimer with pentapeptide stems (meso-diaminopimelate containing); three linked disaccharide pentapeptide murein units (uncrosslinked, middle of chain); three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",
            "BiGG: murein5p5p5p",
            "EcoCyc: CPD0-2213",
            "MetaCyc: CPD0-2213",
            "iAF1260: murein5p5p5p",
            "iMA945: murein5p5p5p"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C120H186N24O64R2",
        "id": "cpd15512",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 2970.0,
        "name": "three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",
        "notes": [
            "GC"
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        "pka": "1:177:3.62;1:179:3.82;1:181:4.64;1:182:4.03;1:184:4.28;1:188:2.80;1:190:3.16;1:192:3.41",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "murein5px3p",
        "abstract_compound": null,
        "aliases": [
            "Name: two disacharide linked murein units, pentapeptide corsslinked tripeptide (A2pm->A2pm) (middle of chain)",
            "BiGG: murein5px3p",
            "iAF1260: murein5px3p",
            "iMA945: murein5px3p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15513",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1820.0,
        "name": "two disacharide linked murein units, pentapeptide corsslinked tripeptide (A2pm->A2pm) (middle of chain)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "murein5px4p",
        "abstract_compound": null,
        "aliases": [
            "Name: two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
            "BiGG: murein5px4p",
            "EcoCyc: CPD0-2278",
            "MetaCyc: CPD0-2278",
            "iAF1260: murein5px4p",
            "iMA945: murein5px4p"
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        "charge": -4,
        "comprised_of": null,
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        "deltagerr": 11.07,
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        "id": "cpd15514",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1891.0,
        "name": "two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
        "notes": [
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        ],
        "pka": "1:79:12.23;1:80:11.62;1:102:4.47;1:104:4.03;1:119:3.20;1:120:1.83;1:122:3.65",
        "pkb": "1:78:9.52",
        "smiles": "CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C4NC(C)=O)C(O)C3NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "murein5px4px4p",
        "abstract_compound": null,
        "aliases": [
            "Name: three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",
            "BiGG: murein5px4px4p",
            "EcoCyc: CPD0-2296",
            "MetaCyc: CPD0-2296",
            "iAF1260: murein5px4px4p",
            "iMA945: murein5px4px4p"
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        "mass": 2792.0,
        "name": "three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",
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    },
    {
        "abbreviation": "o16a2und",
        "abstract_compound": null,
        "aliases": [
            "Name: (O16 antigen)2-undecaprenyl diphosphate; (O16 antigen)x2 undecaprenyl diphosphate",
            "BiGG: o16a2und",
            "EcoCyc: CPD0-2268",
            "MetaCyc: CPD0-2268",
            "iAF1260: o16a2und"
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        "charge": -2,
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        "id": "cpd15516",
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        "mass": 2678.0,
        "name": "(O16 antigen)x2 undecaprenyl diphosphate",
        "notes": [
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        "abbreviation": "o16a3und",
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        "aliases": [
            "Name: (O16 antigen)3-undecaprenyl diphosphate; (O16 antigen)x3 undecaprenyl diphosphate",
            "BiGG: o16a3und",
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            "MetaCyc: CPD0-2280",
            "iAF1260: o16a3und"
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        "mass": 3555.0,
        "name": "(O16 antigen)x3 undecaprenyl diphosphate",
        "notes": [
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        "pka": "1:158:11.38;1:159:11.77;1:160:12.06;1:198:13.01;1:199:12.33;1:200:12.61;1:205:3.17;1:207:1.73",
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        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H]([C@H](O)CO)O[C@H]2OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(\\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@H]5O[C@H](CO[C@@H]6O[C@@H]([C@H](O)CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4OC(C)=O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O",
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    },
    {
        "abbreviation": "o16a4colipa",
        "abstract_compound": null,
        "aliases": [
            "Name: (E. coli O16 antigen)4-core oligosaccharide-lipid A; (O16 antigen)x4 core oligosaccharide lipid A",
            "BiGG: o16a4colipa",
            "EcoCyc: CPD0-2249",
            "MetaCyc: CPD0-2249",
            "iAF1260: o16a4colipa",
            "iMA945: o16a4colipa"
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        "charge": -10,
        "comprised_of": null,
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        "id": "cpd15518",
        "inchikey": "AVXFXMNEYSZWON-ORYYFELFSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 7679.0,
        "name": "(O16 antigen)x4 core oligosaccharide lipid A",
        "notes": [
            "GC"
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        "pka": "1:408:6.01;1:409:6.51;1:411:0.97;1:412:1.46;1:413:0.14;1:415:0.59;1:417:5.17;1:418:5.62",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O[C@H]7O[C@H](CO[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@H]9O[C@H](CO[C@@H]%10O[C@@H]([C@H](O)CO)[C@H](O)[C@H]%10O[C@H]%10O[C@H](CO[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O[C@H]%12O[C@H](CO[C@@H]%13O[C@@H]([C@H](O)CO)[C@H](O)[C@H]%13O[C@H]%13O[C@H](CO[C@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14O)[C@@H](O)[C@H](O[C@@H]%14O[C@@H](C)[C@H](O)[C@@H](O[C@H]%15O[C@H](CO[C@@H]%16O[C@@H]([C@H](O)CO)[C@H](O)[C@H]%16O[C@H]%16O[C@H](CO[C@H]%17O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%17O)[C@@H](O)[C@H](O[C@@H]%17O[C@@H](C)[C@H](O)[C@@H](O[C@H]%18O[C@H](CO[C@@H]%19O[C@@H]([C@H](O)CO)[C@H](O)[C@H]%19O)[C@@H](O)[C@H](O)[C@H]%18O)[C@H]%17OC(C)=O)[C@H]%16NC(C)=O)[C@@H](O)[C@H](O)[C@H]%15O)[C@H]%14OC(C)=O)[C@H]%13NC(C)=O)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11OC(C)=O)[C@H]%10NC(C)=O)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8OC(C)=O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o16a4und",
        "abstract_compound": null,
        "aliases": [
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            "BiGG: o16a4und",
            "EcoCyc: CPD0-2214",
            "MetaCyc: CPD0-2214",
            "iAF1260: o16a4und"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -300.68,
        "deltagerr": 12.99,
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        "id": "cpd15519",
        "inchikey": "RNMNOQBZUYAUDM-XVSOHMJISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4432.0,
        "name": "(O16 antigen)x4 undecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:192:11.32;1:193:11.71;1:194:11.99;1:195:12.94;1:246:12.26;1:247:12.55;1:254:3.17;1:256:1.73",
        "pkb": "1:246:-3.95;1:247:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H]([C@H](O)CO)O[C@H]2OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H](O[C@@H]5[C@@H](O)[C@H]([C@H](O)CO)O[C@H]5OC[C@H]5O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(\\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@H]5O[C@H](CO[C@@H]6O[C@@H]([C@H](O)CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4OC(C)=O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o16aund",
        "abstract_compound": null,
        "aliases": [
            "Name: ->2)-beta-D-Galf-(1->6)-alpha-D-Glcp- (1->3)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-(1-->; E. coli O16 antigen monomer-diphosphoundecaprenol; O16 antigen undecaprenyl diphosphate",
            "BiGG: o16aund",
            "EcoCyc: CPD0-2279",
            "MetaCyc: CPD0-2279",
            "iAF1260: o16aund",
            "iMA945: o16aund"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -944.31,
        "deltagerr": 9.31,
        "formula": "C89H145NO32P2",
        "id": "cpd15520",
        "inchikey": "NYDKXESIKHJNQU-QMOIQEMSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1801.0,
        "name": "O16 antigen undecaprenyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:90:11.64;1:101:14.21;1:102:13.65;1:103:12.07;1:104:12.42;1:105:12.83;1:107:3.17;1:109:1.73",
        "pkb": "1:101:-3.68;1:102:-3.69;1:103:-3.95;1:104:-3.95;1:105:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(\\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pa120",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-didodecanoyl-sn-glycerol 3-phosphate",
            "BiGG: pa120",
            "iAF1260: pa120",
            "iJN746: pa120",
            "iMA945: pa120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H52O8P",
        "id": "cpd15521",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "1,2-didodecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa140",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-ditetradecanoyl-sn-glycerol 3-phosphate",
            "BiGG: pa140",
            "iAF1260: pa140",
            "iMA945: pa140"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H60O8P",
        "id": "cpd15522",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 591.0,
        "name": "1,2-ditetradecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa141",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-ditetradec-7-enoyl-sn-glycerol 3-phosphate",
            "BiGG: pa141",
            "iAF1260: pa141",
            "iMA945: pa141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H56O8P",
        "id": "cpd15523",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "1,2-ditetradec-7-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa160",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihexadecanoyl-sn-glycerol 3-phosphate",
            "BiGG: pa160",
            "JP_Creinhardtii_MSB: M_pa160_h",
            "iAF1260: pa160",
            "iGT196: pa160",
            "iJN746: pa160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H68O8P",
        "id": "cpd15524",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 647.0,
        "name": "1,2-dihexadecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa161",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihexadec-9-enoyl-sn-glycerol 3-phosphate",
            "BiGG: pa161",
            "iAF1260: pa161",
            "iJN746: pa161",
            "iMA945: pa161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H64O8P",
        "id": "cpd15525",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 643.0,
        "name": "1,2-dihexadec-9-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa180",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctadecanoyl-sn-glycerol 3-phosphate",
            "BiGG: pa180",
            "iAF1260: pa180",
            "iJN746: pa180",
            "iMA945: pa180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H76O8P",
        "id": "cpd15526",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 703.0,
        "name": "1,2-dioctadecanoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa181",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctadec-11-enoyl-sn-glycerol 3-phosphate",
            "BiGG: pa181",
            "iAF1260: pa181",
            "iJN746: pa181",
            "iMA945: pa181"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H72O8P",
        "id": "cpd15527",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 699.0,
        "name": "1,2-dioctadec-11-enoyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe120",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (didodecanoyl, n-C12:0); phosphatidylethanolamine didodecanoyl",
            "BiGG: pe120",
            "iAF1260: pe120",
            "iJN746: pe120",
            "iMA945: pe120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H58NO8P",
        "id": "cpd15528",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "phosphatidylethanolamine didodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe140",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine ditetradecanoyl",
            "BiGG: pe140",
            "iAF1260: pe140",
            "iMA945: pe140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H66NO8P",
        "id": "cpd15529",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "phosphatidylethanolamine ditetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe141",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine ditetradec-7-enoyl",
            "BiGG: pe141",
            "iAF1260: pe141",
            "iMA945: pe141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H62NO8P",
        "id": "cpd15530",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.0,
        "name": "phosphatidylethanolamine ditetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe160",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine dihexadecanoyl",
            "BiGG: pe160",
            "iAF1260: pe160",
            "iGT196: pe160",
            "iJN746: pe160",
            "iMA945: pe160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H74NO8P",
        "id": "cpd15531",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.0,
        "name": "phosphatidylethanolamine dihexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe161",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (dihexadec-9enoyl, n-C16:1); phosphatidylethanolamine dihexadec-9enoyl",
            "BiGG: pe161",
            "iAF1260: pe161",
            "iJN746: pe161",
            "iMA945: pe161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H70NO8P",
        "id": "cpd15532",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 687.0,
        "name": "phosphatidylethanolamine dihexadec-9enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe180",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine dioctadecanoyl",
            "BiGG: pe180",
            "iAF1260: pe180",
            "iGT196: pe180",
            "iJN746: pe180",
            "iMA945: pe180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H82NO8P",
        "id": "cpd15533",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 747.0,
        "name": "phosphatidylethanolamine dioctadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe181",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (dioctadec-11-enoyl, n-C18:1); phosphatidylethanolamine dioctadec-11-enoyl",
            "BiGG: pe181",
            "iAF1260: pe181",
            "iJN746: pe181",
            "iMA945: pe181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H78NO8P",
        "id": "cpd15534",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.0,
        "name": "phosphatidylethanolamine dioctadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg120",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (didodecanoyl, n-C12:0); Phosphatidylglycerol didodecanoyl",
            "BiGG: pg120",
            "iAF1260: pg120",
            "iJN746: pg120",
            "iMA945: pg120"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H58O10P",
        "id": "cpd15535",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "Phosphatidylglycerol didodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg140",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol ditetradecanoyl",
            "BiGG: pg140",
            "iAF1260: pg140",
            "iMA945: pg140"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H66O10P",
        "id": "cpd15536",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Phosphatidylglycerol ditetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg141",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol ditetradec-7-enoyl",
            "BiGG: pg141",
            "iAF1260: pg141",
            "iMA945: pg141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H62O10P",
        "id": "cpd15537",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 661.0,
        "name": "Phosphatidylglycerol ditetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg160",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (dihexadecanoyl, n-C16:0); Phosphatidylglycerol dihexadecanoyl",
            "BiGG: pg160",
            "iAF1260: pg160",
            "iGT196: pg160",
            "iJN746: pg160",
            "iMA945: pg160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H74O10P",
        "id": "cpd15538",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 721.0,
        "name": "Phosphatidylglycerol dihexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg161",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (dihexadec-9-enoyl, n-C16:1); Phosphatidylglycerol dihexadec-9-enoyl",
            "BiGG: pg161",
            "iAF1260: pg161",
            "iJN746: pg161",
            "iMA945: pg161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H70O10P",
        "id": "cpd15539",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 717.0,
        "name": "Phosphatidylglycerol dihexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg180",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (dioctadecanoyl, n-C18:0); Phosphatidylglycerol dioctadecanoyl",
            "BiGG: pg180",
            "iAF1260: pg180",
            "iJN746: pg180",
            "iMA945: pg180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H82O10P",
        "id": "cpd15540",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 777.0,
        "name": "Phosphatidylglycerol dioctadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg181",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (dioctadec-11-enoyl, n-C18:1); Phosphatidylglycerol dioctadec-11-enoyl",
            "BiGG: pg181",
            "iAF1260: pg181",
            "iJN746: pg181",
            "iMA945: pg181"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H78O10P",
        "id": "cpd15541",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 773.0,
        "name": "Phosphatidylglycerol dioctadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp120",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (didodecanoyl, n-C12:0); Phosphatidylglycerophosphate didodecanoyl",
            "BiGG: pgp120",
            "iAF1260: pgp120",
            "iJN746: pgp120",
            "iMA945: pgp120"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H58O13P2",
        "id": "cpd15542",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 688.0,
        "name": "Phosphatidylglycerophosphate didodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp140",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate ditetradecanoyl",
            "BiGG: pgp140",
            "iAF1260: pgp140",
            "iMA945: pgp140"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H66O13P2",
        "id": "cpd15543",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "Phosphatidylglycerophosphate ditetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp141",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate ditetradec-7-enoyl",
            "BiGG: pgp141",
            "iAF1260: pgp141",
            "iMA945: pgp141"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H62O13P2",
        "id": "cpd15544",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "Phosphatidylglycerophosphate ditetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp160",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (dihexadecanoyl, n-C16:0); Phosphatidylglycerophosphate dihexadecanoyl",
            "BiGG: pgp160",
            "iAF1260: pgp160",
            "iGT196: pgp160",
            "iJN746: pgp160",
            "iMA945: pgp160"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H74O13P2",
        "id": "cpd15545",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 800.0,
        "name": "Phosphatidylglycerophosphate dihexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp161",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate dihexadec-9-enoyl",
            "BiGG: pgp161",
            "iAF1260: pgp161",
            "iJN746: pgp161",
            "iMA945: pgp161"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H70O13P2",
        "id": "cpd15546",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 796.0,
        "name": "Phosphatidylglycerophosphate dihexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp180",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0); Phosphatidylglycerophosphate dioctadecanoyl",
            "BiGG: pgp180",
            "iAF1260: pgp180",
            "iJN746: pgp180",
            "iMA945: pgp180"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H82O13P2",
        "id": "cpd15547",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 856.0,
        "name": "Phosphatidylglycerophosphate dioctadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp181",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (dioctadec-11-enoyl, n-C18:1); Phosphatidylglycerophosphate dioctadec-11-enoyl",
            "BiGG: pgp181",
            "iAF1260: pgp181",
            "iJN746: pgp181",
            "iMA945: pgp181"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H78O13P2",
        "id": "cpd15548",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.0,
        "name": "Phosphatidylglycerophosphate dioctadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phhlipa",
        "abstract_compound": null,
        "aliases": [
            "Name: phospho-heptosyl-heptosyl-Kdo2-lipidA; phospho-heptosyl-heptosyl-kdo2-lipidA",
            "BiGG: phhlipa",
            "EcoCyc: CPD0-2240",
            "MetaCyc: CPD0-2240",
            "iAF1260: phhlipa"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -2052.98,
        "deltagerr": 10.83,
        "formula": "C124H219N2O54P3",
        "id": "cpd15549",
        "inchikey": "XNYUHCDJIRFEJF-NWMLCVCTSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2695.0,
        "name": "phospho-heptosyl-heptosyl-kdo2-lipidA",
        "notes": [
            "GC"
        ],
        "pka": "1:150:2.45;1:152:3.06;1:155:0.42;1:156:5.47;1:157:0.92;1:159:5.98;1:161:1.42;1:162:6.50",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phphhlipa",
        "abstract_compound": null,
        "aliases": [
            "Name: phospho-heptosyl-phospho-heptosyl-heptosyl-Kdo2-lipidA; phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",
            "BiGG: phphhlipa",
            "EcoCyc: CPD0-2239",
            "MetaCyc: CPD0-2239",
            "iAF1260: phphhlipa",
            "iMA945: phphhlipa"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -2460.38,
        "deltagerr": 12.1,
        "formula": "C131H230N2O63P4",
        "id": "cpd15550",
        "inchikey": "MVYTXVAKEAWEGM-IMFBCOJGSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2966.0,
        "name": "phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",
        "notes": [
            "GC"
        ],
        "pka": "1:165:1.51;1:166:5.70;1:167:1.04;1:169:5.24;1:171:0.21;1:172:6.08;1:174:0.66;1:175:6.56",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "progly",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Prolinylglycine; L-prolinylglycine",
            "BiGG: progly",
            "EcoCyc: CPD0-2182",
            "MetaCyc: CPD0-2182",
            "iAF1260: progly",
            "iMA945: progly"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.0,
        "deltagerr": 1.16,
        "formula": "C7H14N2O3",
        "id": "cpd15551",
        "inchikey": "XASIIFOIMAXKBF-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "L-Prolinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.32",
        "pkb": "1:8:10.27;1:9:1.33",
        "smiles": "O=C([O-])CNOC[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ps120",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (didodecanoyl, n-C12:0); phosphatidylserine didodecanoyl",
            "BiGG: ps120",
            "iAF1260: ps120",
            "iJN746: ps120",
            "iMA945: ps120"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H56NO10P",
        "id": "cpd15552",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "phosphatidylserine didodecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps140",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine ditetradecanoyl",
            "BiGG: ps140",
            "iAF1260: ps140",
            "iMA945: ps140"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H64NO10P",
        "id": "cpd15553",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 677.0,
        "name": "phosphatidylserine ditetradecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps141",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine ditetradec-7-enoyl",
            "BiGG: ps141",
            "iAF1260: ps141",
            "iMA945: ps141"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H60NO10P",
        "id": "cpd15554",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.0,
        "name": "phosphatidylserine ditetradec-7-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps160",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine dihexadecanoyl",
            "BiGG: ps160",
            "iAF1260: ps160",
            "iGT196: ps160",
            "iJN746: ps160",
            "iMA945: ps160"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H72NO10P",
        "id": "cpd15555",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 733.0,
        "name": "phosphatidylserine dihexadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps161",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (dihexadec-9-enoyl, n-C16:1); phosphatidylserine dihexadec-9-enoyl",
            "BiGG: ps161",
            "iAF1260: ps161",
            "iJN746: ps161",
            "iMA945: ps161"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H68NO10P",
        "id": "cpd15556",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 729.0,
        "name": "phosphatidylserine dihexadec-9-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps180",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine dioctadecanoyl",
            "BiGG: ps180",
            "iAF1260: ps180",
            "iGT196: ps180",
            "iJN746: ps180",
            "iMA945: ps180"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H80NO10P",
        "id": "cpd15557",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 789.0,
        "name": "phosphatidylserine dioctadecanoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps181",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (dioctadec-11-enoyl, n-C18:1); phosphatidylserine dioctadec-11-enoyl",
            "BiGG: ps181",
            "iAF1260: ps181",
            "iJN746: ps181",
            "iMA945: ps181"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H76NO10P",
        "id": "cpd15558",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "phosphatidylserine dioctadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "psclys",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-(D-psicosyl)-L-lysine; psicoselysine",
            "BiGG: psclys",
            "EcoCyc: PSICOSELYSINE",
            "MetaCyc: PSICOSELYSINE",
            "iAF1260: psclys",
            "iMA945: psclys"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.48,
        "deltagerr": 1.22,
        "formula": "C12H25N2O7",
        "id": "cpd15559",
        "inchikey": "BFSYFTQDGRDJNV-CDEVMZEPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "psicoselysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.39;1:15:15.66;1:17:13.37;1:18:12.20;1:19:14.63;1:20:2.24",
        "pkb": "1:13:9.51;1:14:8.01;1:15:-2.97;1:17:-3.52;1:18:-3.97;1:19:-3.68",
        "smiles": "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "q8",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme Q8; Ubiquinone-8; coenzyme-Q8; ubiquinone(8); ubiquinone-8",
            "AraCyc: UBIQUINONE-8",
            "BiGG: q8; q8h2",
            "BrachyCyc: UBIQUINONE-8",
            "KEGG: C17569",
            "MetaCyc: UBIQUINONE-8"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 806.53,
        "deltagerr": 5.41,
        "formula": "C49H74O4",
        "id": "cpd15560",
        "inchikey": "ICFIZJQGJAJRSU-SGHXUWJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 726.0,
        "name": "Ubiquinone-8",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-4.72;1:21:-6.07",
        "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "q8h2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ubiquinol-8; ubiquinol(8); ubiquinol-8",
            "AraCyc: CPD-9956",
            "BiGG: q8; q8h2",
            "BrachyCyc: CPD-9956",
            "ChlamyCyc: CPD-9956",
            "MetaCyc: CPD-9956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 789.91,
        "deltagerr": 5.37,
        "formula": "C49H76O4",
        "id": "cpd15561",
        "inchikey": "LOJUQFSPYHMHEO-SGHXUWJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 728.0,
        "name": "Ubiquinol-8",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.15;1:51:10.27",
        "pkb": "1:50:-4.78;1:51:-4.83;1:52:-5.39;1:53:-4.66",
        "smiles": "COc1c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ragund",
        "abstract_compound": null,
        "aliases": [
            "Name: rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate",
            "BiGG: ragund",
            "EcoCyc: CPD0-2289",
            "MetaCyc: CPD0-2289",
            "iAF1260: ragund",
            "iGT196: ragund"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 654.15,
        "deltagerr": 6.9,
        "formula": "C69H113NO16P2",
        "id": "cpd15562",
        "inchikey": "ORYXFVQODWYDMG-JXWMOMLFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1273.0,
        "name": "rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:70:11.93;1:71:15.03;1:73:13.49;1:74:12.99;1:75:14.45;1:76:12.45;1:78:3.17;1:79:1.73",
        "pkb": "1:71:-2.98;1:73:-3.61;1:74:-3.64;1:75:-3.68;1:76:-3.95",
        "smiles": "CC(=O)NC1C(OP(=O)([O-])OP(=O)([O-])OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)OC(CO)C(O)C1OC1OC(C)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sectrna",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Selenocysteinyl-tRNA(Sec)",
            "BiGG: sectrna",
            "JP_Creinhardtii_MSB: M_sectrna_m",
            "KEGG: C06482",
            "iAF1260: sectrna",
            "iMA945: sectrna"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28NO17P2R3Se",
        "id": "cpd15563",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "L-Selenocysteinyl-tRNA(Sec)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "seramp",
        "abstract_compound": null,
        "aliases": [
            "BiGG: seramp"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H20N6O9P",
        "id": "cpd15564",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "L-seryl-AMP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "sertrna-sec",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Seryl-tRNA(Sec)",
            "BiGG: sertrna_sec",
            "JP_Creinhardtii_MSB: M_sertrna_DASH_LPAREN_DASH_sec_DASH_RPAREN_m",
            "KEGG: C06481",
            "iAF1260: sertrna-sec",
            "iMA945: sertrna(sec)"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29NO18P2R3",
        "id": "cpd15565",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 611.0,
        "name": "L-Seryl-tRNA(Sec)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "t3c11vaceACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-cis-11-vacceoyl-[acyl-carrier protein]",
            "BiGG: t3c11vaceACP",
            "JP_Creinhardtii_MSB: M_t3c11vaceACP_h",
            "iAF1260: t3c11vaceACP",
            "iJN746: t3c11vaceACP",
            "iMA945: t3c11vaceACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H51N2O8PRS",
        "id": "cpd15568",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 619.0,
        "name": "trans-3-cis-11-vacceoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "t3c5ddeceACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-cis-5-dodecenoyl-[acyl-carrier protein]",
            "BiGG: t3c5ddeceACP",
            "iAF1260: t3c5ddeceACP",
            "iJN746: t3c5ddeceACP",
            "iMA945: t3c5ddeceACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H39N2O8PRS",
        "id": "cpd15569",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "trans-3-cis-5-dodecenoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "t3c7mrseACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-cis-7-myristoleoyl-[acyl-carrier protein]",
            "BiGG: t3c7mrseACP",
            "iAF1260: t3c7mrseACP",
            "iJN746: t3c7mrseACP",
            "iMA945: t3c7mrseACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H43N2O8PRS",
        "id": "cpd15570",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "trans-3-cis-7-myristoleoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "t3c9palmeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-cis-9-palmitoleoyl-[acyl-carrier protein]",
            "BiGG: t3c9palmeACP",
            "iAF1260: t3c9palmeACP",
            "iJN746: t3c9palmeACP",
            "iMA945: t3c9palmeACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H47N2O8PRS",
        "id": "cpd15571",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 591.0,
        "name": "trans-3-cis-9-palmitoleoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2tocdACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-octadec-2-enoyl-[acyl-carrier protein]",
            "BiGG: toctd2eACP",
            "JP_Creinhardtii_MSB: M_toctd2eACP_h",
            "iAF1260: toctd2eACP",
            "iJN746: toctd2eACP",
            "iMA945: toctd2eACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O8PRS",
        "id": "cpd15572",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "trans-octadec-2-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "trnasecys",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(SeCys)",
            "BiGG: trnasecys",
            "JP_Creinhardtii_MSB: M_trnasecys_m",
            "iAF1260: trnasecys",
            "iMA945: trnasecys"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O3R",
        "id": "cpd15573",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "tRNA(SeCys)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "wo4",
        "abstract_compound": null,
        "aliases": [
            "Name: Tungstate; Tungstic acid; tungstate; wolframate",
            "AraCyc: TUNGSTATE",
            "BiGG: tungs",
            "EcoCyc: TUNGSTATE",
            "KEGG: C20679",
            "MetaCyc: TUNGSTATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4W",
        "id": "cpd15574",
        "inchikey": "PBYZMCDFOULPGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 65.0,
        "name": "tungstate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-2.30;1:5:3.30",
        "pkb": "",
        "smiles": "O=[W](=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uLa4fn",
        "abstract_compound": null,
        "aliases": [
            "Name: undecaprenyl phosphate-4-amino-4-formyl-L-arabinose",
            "BiGG: uLa4fn",
            "EcoCyc: CPD0-2153",
            "MetaCyc: CPD0-2153",
            "iAF1260: uLa4fn",
            "iMA945: uLa4fn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.66,
        "deltagerr": 5.72,
        "formula": "C61H100NO8P",
        "id": "cpd15575",
        "inchikey": "YYVYMEXYAGAGTM-MOVGJWTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1005.0,
        "name": "undecaprenyl phosphate-4-amino-4-formyl-L-arabinose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:64:12.30;1:65:13.94;1:67:1.58",
        "pkb": "1:62:6.78;1:63:-7.79;1:64:-3.96;1:65:-3.66;1:68:-5.96",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])O[C@@H]1OCC([NH3+])(C=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uLa4n",
        "abstract_compound": null,
        "aliases": [
            "Name: undecaprenyl phosphate-4-amino-4-deoxy-L-arabinose",
            "BiGG: uLa4n",
            "iAF1260: uLa4n",
            "iMA945: uLa4n",
            "iRR1083: udpara"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H100NO7P",
        "id": "cpd15576",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 977.0,
        "name": "undecaprenyl phosphate-4-amino-4-deoxy-L-arabinose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "udpLa4n",
        "abstract_compound": null,
        "aliases": [
            "Name: uridine 5''-diphospho-",
            "BiGG: udpLa4n",
            "iAF1260: udpLa4n",
            "iMA945: udpLa4n"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22N3O15P2",
        "id": "cpd15577",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "uridine 5''-diphospho-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "udpLa4o",
        "abstract_compound": null,
        "aliases": [
            "BiGG: udpLa4o"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18N2O16P2",
        "id": "cpd15578",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "UDP-4-keto-pyranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "um4p",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate-D-alanine",
            "BiGG: um4p",
            "iAF1260: um4p",
            "iMA945: um4p"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H56N8O27P2",
        "id": "cpd15579",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "unagamu",
        "abstract_compound": null,
        "aliases": [
            "Name: C55-PP-GlcNAc-ManNAcA; ManNAcA-GlcNAc-PP-lipid; ManNAcA-GlcNAc-pyrophosphorylundecaprenol; N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; N-acetyl-beta-D-mannosaminuronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate; lipid II; undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate; undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate",
            "AraCyc: C55-PP-GLCNAC-MANNACA",
            "BiGG: unagamu",
            "DF_Athaliana: C55-PP-GLCNAC-MANNACA",
            "EcoCyc: C55-PP-GLCNAC-MANNACA",
            "MetaCyc: C55-PP-GLCNAC-MANNACA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -505.46,
        "deltagerr": 6.49,
        "formula": "C71H113N2O18P2",
        "id": "cpd15581",
        "inchikey": "IGGGNUSEBUZFTR-VKNDNNCMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1343.0,
        "name": "Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:68:19.75;1:72:11.87;1:73:12.39;1:77:14.41;1:79:13.08;1:81:3.58;1:83:2.96;1:85:1.72",
        "pkb": "1:77:-3.53;1:79:-3.72",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "unagamuf",
        "abstract_compound": null,
        "aliases": [
            "Name: (enterobacterial common antigen)-undecaprenyl diphosphate; C55-PP-GlcNAc-ManNAcA-Fuc4NAc; ManNAcA-GlcNAc-Fuc4NAc-PP-lipid; ManNAcA-GlcNAc-Fuc4NAc-pyrophosphorylundecaprenol; N-acetyl-alpha-D-fucosyl-(1->4)-N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose; lipid III; undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate",
            "AraCyc: C55-PP-GLCNAC-MANNACA-FUC4NAC",
            "BiGG: unagamuf",
            "DF_Athaliana: C55-PP-GLCNAC-MANNACA-FUC4NAC",
            "EcoCyc: C55-PP-GLCNAC-MANNACA-FUC4NAC",
            "MetaCyc: C55-PP-GLCNAC-MANNACA-FUC4NAC"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 591.06,
        "deltagerr": 7.43,
        "formula": "C79H126N3O22P2",
        "id": "cpd15582",
        "inchikey": "PSONHUYFSWYIME-RZVIFHIQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1530.0,
        "name": "Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:75:19.46;1:80:13.21;1:81:11.76;1:82:12.20;1:90:12.61;1:92:3.62;1:94:2.99;1:96:1.72",
        "pkb": "1:90:-3.93",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](C(=O)[O-])[C@@H](O[C@H]2O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "madg",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl-D-glucoside; a-methyl-D-glucoside; alpha-Methyl-D-glucoside; alpha-Methylglucoside; alpha-methyl-D-glucoside; alpha-methylglucoside; alphaMG; methyl alpha-D-glucopyranose; methyl alpha-D-glucopyranoside; methyl alpha-D-glucoside; methyl-D-glucoside",
            "EcoCyc: CPD-3582",
            "MetaCyc: CPD-3582",
            "iYO844: madg"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.07,
        "deltagerr": 0.41,
        "formula": "C7H14O6",
        "id": "cpd15584",
        "inchikey": "HOVAGTYPODGVJG-ZFYZTMLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "alpha-Methyl-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.03;1:9:13.20;1:10:14.42;1:11:12.21",
        "pkb": "1:8:-2.98;1:9:-3.65;1:10:-3.68;1:11:-3.95;1:12:-4.05;1:13:-4.92",
        "smiles": "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mbdg",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Methylglucoside",
            "iYO844: mbdg"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14O6",
        "id": "cpd15585",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "beta-Methylglucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-asn-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Asn",
            "iYO844: ala-L-asn-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N3O4",
        "id": "cpd15587",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Ala-Asn",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-ile-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Ile",
            "iYO844: ala-L-ile-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N2O3",
        "id": "cpd15588",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Ala-Ile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-met-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Met",
            "iYO844: ala-L-met-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O3S",
        "id": "cpd15589",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Ala-Met",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-phe-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Phe",
            "iYO844: ala-L-phe-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N2O3",
        "id": "cpd15590",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Ala-Phe",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-ser-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Ser",
            "iYO844: ala-L-ser-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2O4",
        "id": "cpd15591",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Ala-Ser",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-trp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Trp",
            "iYO844: ala-L-trp-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17N3O3",
        "id": "cpd15592",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Ala-Trp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-tyr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Tyr",
            "iYO844: ala-L-tyr-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N2O4",
        "id": "cpd15593",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Ala-Tyr",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ala-L-val-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Val",
            "iYO844: ala-L-val-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O3",
        "id": "cpd15594",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Ala-Val",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "DPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-pyridine dicarboxylate; DPAC; Dipicolinate; dipicolinate; dipicolinic acid; pyridine-2,6-dicarboxylate; pyridine-dicarboxylate",
            "CornCyc: CPD-4841",
            "EcoCyc: CPD-4841",
            "MetaCyc: CPD-4841",
            "PlantCyc: CPD-4841",
            "RiceCyc: CPD-4841"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -95.71,
        "deltagerr": 0.79,
        "formula": "C7H3NO4",
        "id": "cpd15596",
        "inchikey": "WJJMNDUMQPNECX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Dipicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:0.55;1:12:1.36",
        "pkb": "1:8:7.02",
        "smiles": "O=C([O-])c1cccc(C(=O)[O-])n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fa10",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Anteiso-C17:1)",
            "BiGG: fa10",
            "iSB619: fa10",
            "iYO844: fa10"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31O2",
        "id": "cpd15597",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Fatty acid (Anteiso-C17:1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa10coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteiso-C17:1 CoA",
            "iYO844: fa10coa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H62N7O17P3S",
        "id": "cpd15598",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.0,
        "name": "Anteiso-C17:1 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa5",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Iso-C16:1)",
            "BiGG: fa5",
            "iSB619: fa5",
            "iYO844: fa5"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H29O2",
        "id": "cpd15599",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Fatty acid (Iso-C16:1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa5coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C16:1 CoA",
            "iYO844: fa5coa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H60N7O17P3S",
        "id": "cpd15600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 999.0,
        "name": "Iso-C16:1 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa9",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid (Iso-C17:1)",
            "BiGG: fa9",
            "iSB619: fa9",
            "iYO844: fa9"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31O2",
        "id": "cpd15601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Fatty acid (Iso-C17:1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa9coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C17:1 CoA",
            "iYO844: fa9coa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H62N7O17P3S",
        "id": "cpd15602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.0,
        "name": "Iso-C17:1 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "gly-cys-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Cys",
            "iYO844: gly-cys-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10N2O3S",
        "id": "cpd15603",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "Gly-Cys",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "gly-leu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Leu",
            "iYO844: gly-leu-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O3",
        "id": "cpd15604",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Gly-Leu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "gly-phe-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Phe",
            "iYO844: gly-phe-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N2O3",
        "id": "cpd15605",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Gly-Phe",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Gly-Tyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Tyr",
            "iYO844: gly-tyr-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N2O4",
        "id": "cpd15606",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Gly-Tyr",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "hemeD",
        "abstract_compound": null,
        "aliases": [
            "Name: HEME_D; Heme D; heme d",
            "EcoCyc: HEME_D",
            "MetaCyc: HEME_D",
            "iYO844: hemeD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O6",
        "id": "cpd15607",
        "inchikey": "RPJMZJBGAPHZQR-XCVPDAMTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 708.0,
        "name": "Heme D",
        "notes": [
            "GC"
        ],
        "pka": "1:40:3.04;1:41:3.64;1:43:12.12;1:44:10.71",
        "pkb": "1:43:-4.51;1:44:-4.58",
        "smiles": "C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe]35n6c(c(C)c(CCC(=O)[O-])c6=CC6=[N+]3C(=C4)[C@](C)(O)[C@@]6(O)CCC(=O)[O-])=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hpa",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptanoic acid; enanthic acid; heptanoate; heptanoic acid; oenanthylic acid",
            "AraCyc: CPD-7619",
            "BiGG: hpa",
            "BrachyCyc: CPD-7619",
            "KEGG: C17714",
            "MetaCyc: CPD-7619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 49.72,
        "deltagerr": 0.47,
        "formula": "C7H13O2",
        "id": "cpd15608",
        "inchikey": "MNWFXJYAOYHMED-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "HPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:5.15",
        "pkb": "",
        "smiles": "CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hpdca",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecanoate (C17:0)",
            "BiGG: hpdca",
            "iMEO21: hpdca",
            "iSO783: hpdca",
            "iYO844: hpdca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H33O2",
        "id": "cpd15609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "heptadecanoate (C17:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hpdcal",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecanal",
            "iYO844: hpdcal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H34O",
        "id": "cpd15610",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "heptadecanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "hxal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexanal; hexaldehyde; hexanal",
            "AraCyc: HEXANAL",
            "BrachyCyc: HEXANAL",
            "CornCyc: HEXANAL",
            "MaizeCyc: HEXANAL",
            "MetaCyc: HEXANAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.04,
        "deltagerr": 0.43,
        "formula": "C6H12O",
        "id": "cpd15611",
        "inchikey": "JARKCYVAAOWBJS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "hexanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.93",
        "pkb": "1:7:-6.94",
        "smiles": "CCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-sergly",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Serylglycine; L-seryl-glycine",
            "AraCyc: CPD-12607",
            "MetaCyc: CPD-12607",
            "PlantCyc: CPD-12607",
            "iYO844: L-sergly"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.5,
        "deltagerr": 0.66,
        "formula": "C5H10N2O4",
        "id": "cpd15612",
        "inchikey": "WOUIMBGNEUWXQG-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "L-Serylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.92;1:8:15.15;1:9:3.44",
        "pkb": "1:6:7.85;1:8:-2.83;1:11:-5.88",
        "smiles": "[NH3+][C@@H](CO)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-thrgly",
        "abstract_compound": null,
        "aliases": [
            "Name: Thr-Gly",
            "iYO844: L-thrgly"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2O4",
        "id": "cpd15613",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Thr-Gly",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "met-L-his-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Met-His",
            "iYO844: met-L-his-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N4O3S",
        "id": "cpd15614",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Met-His",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "met-L-met-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Met-Met",
            "iYO844: met-L-met-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H20N2O3S2",
        "id": "cpd15615",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Met-Met",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "met-L-phe-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Met-Phe",
            "iYO844: met-L-phe-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20N2O3S",
        "id": "cpd15616",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Met-Phe",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "met-L-tyr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Met-Tyr",
            "iYO844: met-L-tyr-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20N2O4S",
        "id": "cpd15617",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Met-Tyr",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "nonal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nonaldehyde; 1-nonanal; n-nonanal; nonanal; nonylic aldehyde; pelargonaldehyde",
            "MetaCyc: CPD-8491",
            "iYO844: nonal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.52,
        "deltagerr": 0.69,
        "formula": "C9H18O",
        "id": "cpd15618",
        "inchikey": "GYHFUZHODSMOHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "nonanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.93",
        "pkb": "1:10:-6.94",
        "smiles": "CCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octal",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16O",
        "id": "cpd15619",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "octanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "ptal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-pentanal; amylaldehyde; butyl formal; n-pentanal; n-valeraldehyde; pentanal; valeral; valeraldehyde; valeric aldehyde; valeryl aldehyde",
            "BiGG: ptal",
            "EcoCyc: CPD-9053",
            "MetaCyc: CPD-9053",
            "iJN746: ptal",
            "iYO844: ptal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.88,
        "deltagerr": 0.34,
        "formula": "C5H10O",
        "id": "cpd15621",
        "inchikey": "HGBOYTHUEUWSSQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "pentanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.95",
        "pkb": "1:6:-6.94",
        "smiles": "CCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ptdca",
        "abstract_compound": null,
        "aliases": [
            "Name: pentadecanoate (C15:0); pentadecanoate (n-C15:0)",
            "BiGG: ptdca",
            "iSO783: ptdca",
            "iYO844: ptdca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29O2",
        "id": "cpd15622",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "pentadecanoate (C15:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ser-L-ala-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Ala",
            "iYO844: ser-L-ala-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2O4",
        "id": "cpd15623",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Ser-Ala",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-gln-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Gln",
            "iYO844: ser-L-gln-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15N3O5",
        "id": "cpd15624",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Ser-Gln",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-his-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-His",
            "iYO844: ser-L-his-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N4O4",
        "id": "cpd15625",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Ser-His",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-ile-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Ile",
            "iYO844: ser-L-ile-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N2O4",
        "id": "cpd15626",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Ser-Ile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-leu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Leu",
            "iYO844: ser-L-leu-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N2O4",
        "id": "cpd15627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Ser-Leu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-met-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Met",
            "iYO844: ser-L-met-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O4S",
        "id": "cpd15628",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Ser-Met",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-phe-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Phe",
            "iYO844: ser-L-phe-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N2O4",
        "id": "cpd15629",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Ser-Phe",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-ser-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Ser",
            "iYO844: ser-L-ser-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2O5",
        "id": "cpd15630",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Ser-Ser",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-trp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Trp",
            "iYO844: ser-L-trp-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17N3O4",
        "id": "cpd15631",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Ser-Trp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-tyr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Tyr",
            "iYO844: ser-L-tyr-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N2O5",
        "id": "cpd15632",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Ser-Tyr",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ser-L-val-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Ser-Val",
            "iYO844: ser-L-val-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O4",
        "id": "cpd15633",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Ser-Val",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "teich-45_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: teichuronic acid (GlcA + GalNac, 45 repeating unit)",
            "iPS189: teich-45",
            "iYO844: teich-45_BS"
        ],
        "charge": -45,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C630H945N45O630P45",
        "id": "cpd15634",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 20610.0,
        "name": "teichuronic acid (GlcA+GalNac, 45 repeating unit)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "thr-L-gln-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Thr-Gln",
            "iYO844: thr-L-gln-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17N3O5",
        "id": "cpd15635",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Thr-Gln",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "thr-L-leu-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Thr-Leu",
            "iYO844: thr-L-leu-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H20N2O4",
        "id": "cpd15636",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Thr-Leu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "thr-L-met-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Thr-Met",
            "iYO844: thr-L-met-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N2O4S",
        "id": "cpd15637",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Thr-Met",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "thr-L-phe-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Thr-Phe",
            "iYO844: thr-L-phe-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H18N2O4",
        "id": "cpd15638",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Thr-Phe",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "thr-L-thr-L",
        "abstract_compound": null,
        "aliases": [
            "Name: Thr-Thr",
            "iYO844: thr-L-thr-L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O5",
        "id": "cpd15639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Thr-Thr",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "trdca",
        "abstract_compound": null,
        "aliases": [
            "Name: C13:0; Tridecanoate; Tridecanoic acid; tridecanoate; tridecanoic acid",
            "BiGG: trdca",
            "KEGG: C17076",
            "MetaCyc: CPD-19659",
            "iRR1083: trdca",
            "iYO844: trdca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 176.68,
        "deltagerr": 1.0,
        "formula": "C13H25O2",
        "id": "cpd15640",
        "inchikey": "SZHOJFHSIKHZHA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Tridecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trdcal",
        "abstract_compound": null,
        "aliases": [
            "Name: Tridecanal",
            "iYO844: trdcal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H26O",
        "id": "cpd15641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Tridecanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ttdcal",
        "abstract_compound": null,
        "aliases": [
            "Name: myristaldehyde; myristic aldehyde; tetradecanal; tetradecyl aldehyde",
            "AraCyc: CPD-7886",
            "MetaCyc: CPD-7886",
            "iYO844: ttdcal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 259.31,
        "deltagerr": 1.14,
        "formula": "C14H28O",
        "id": "cpd15642",
        "inchikey": "UHUFTBALEZWWIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "tetradecanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.93",
        "pkb": "1:15:-6.94",
        "smiles": "CCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udca",
        "abstract_compound": null,
        "aliases": [
            "Name: Hendecanoic acid; Undecanoic acid; undecanoate",
            "BiGG: udca",
            "KEGG: C17715",
            "iYO844: udca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 134.36,
        "deltagerr": 0.82,
        "formula": "C11H21O2",
        "id": "cpd15643",
        "inchikey": "ZDPHROOEEOARMN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "undecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "udcal",
        "abstract_compound": null,
        "aliases": [
            "Name: undecanal",
            "iYO844: udcal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H22O",
        "id": "cpd15644",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "undecanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "unk2_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: unknown 2",
            "iYO844: unk2_BS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H17NO11P",
        "id": "cpd15645",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "unknown 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "agpc_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl-glycerophosphocholine",
            "BiGG: agpc_EC",
            "iJR904: agpc_EC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H19NO7PR",
        "id": "cpd15646",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "acyl-glycerophosphocholine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "agpe",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl-glycerophosphoethanolamine",
            "BiGG: agpe_EC",
            "iJR904: agpe_EC",
            "iSO783: agpe"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO7PR",
        "id": "cpd15647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "acyl-glycerophosphoethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "agpg",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl-glycerophosphoglycerol",
            "BiGG: agpg_EC",
            "iJR904: agpg_EC",
            "iSO783: agpg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13O9PR",
        "id": "cpd15648",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "acyl-glycerophosphoglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apg_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol",
            "BiGG: apg_EC",
            "iJR904: apg_EC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11O11PR3",
        "id": "cpd15649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "acyl phosphatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: Cardiolipin (Ecoli)",
            "BiGG: clpn_EC",
            "iGT196: clpn_EC",
            "iJR904: clpn_EC",
            "iSB619: clpn_EC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16O17P2R4",
        "id": "cpd15650",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "Cardiolipin (Ecoli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "eca_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: Enterobacterial common antigen polysaccharide (Ecoli)",
            "BiGG: eca_EC",
            "iJR904: eca_EC",
            "iRR1083: eca_EC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H36N3O15",
        "id": "cpd15651",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 606.0,
        "name": "Enterobacterial common antigen polysaccharide (Ecoli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lps_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: lipopolysaccharide (Ecoli)",
            "BiGG: lps_EC",
            "iJR904: lps_EC",
            "iSB619: lps_EC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C171H304N4O88P2",
        "id": "cpd15652",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3882.0,
        "name": "lipopolysaccharide (Ecoli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylethanolamine (Ecoli)",
            "BiGG: pe_EC; pe_HP; pe_SA; pe_SC; pe_hs",
            "iJR904: pe_EC",
            "iSB619: pe_EC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO8PR2",
        "id": "cpd15653",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Phosphatidylethanolamine (Ecoli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "peptido_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidoglycan subunit of Escherichia coli; PeptidoglycansubunitofEscherichiacoli",
            "BiGG: peptido_EC",
            "iGT196: peptido_EC",
            "iIT341: peptido_EC",
            "iJR904: peptido_EC",
            "iMEO21: peptido_EC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H62N8O21",
        "id": "cpd15654",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "PeptidoglycansubunitofEscherichiacoli",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospatidylglycerol (Ecoli); Phosphatidylglycerol (Ecoli)",
            "BiGG: pg_EC",
            "iGT196: pg_EC",
            "iJR904: pg_EC",
            "iSB619: pg_EC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12O10PR2",
        "id": "cpd15655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Phospatidylglycerol (Ecoli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (Ecoli)",
            "BiGG: ps_EC; ps_HP; ps_SA; ps_SC; ps_hs",
            "iJR904: ps_EC",
            "iSB619: ps_EC"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11NO10PR2",
        "id": "cpd15657",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "phosphatidylserine (Ecoli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "srch",
        "abstract_compound": null,
        "aliases": [
            "Name: Sirochlorin",
            "BiGG: srch",
            "iJR904: srch",
            "iMO1056: srch",
            "iRR1083: srch",
            "iSO783: srch"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H39N4O16",
        "id": "cpd15658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 855.0,
        "name": "Sirochlorin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "udpLa4fn",
        "abstract_compound": null,
        "aliases": [
            "Name: uridine 5''-diphospho-one",
            "BiGG: udpLa4fn",
            "iAF1260: udpLa4fn",
            "iMA945: udpLa4fn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22N3O16P2",
        "id": "cpd15660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "uridine 5''-diphospho-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Prenol-45n teichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 45(Phosphoglyceryl)-N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol; Prenol-45n teichoic acid",
            "BiGG: prenoN_acid"
        ],
        "charge": -47,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C206H386N2O242P47",
        "id": "cpd15661",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 8215.0,
        "name": "Prenol-45n teichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Prenol-45n teichoic acid-glucose substituted",
        "abstract_compound": null,
        "aliases": [
            "Name: 45(Glucosyl-phosphoglyceryl)-N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol; Prenol-45n teichoic acid-glucose substituted",
            "BiGG: prenoN_ated"
        ],
        "charge": -47,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C476H836N2O467P47",
        "id": "cpd15662",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 15505.0,
        "name": "Prenol-45n teichoic acid-glucose substituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Prenol-45n teichoic acid-alanine substituted",
        "abstract_compound": null,
        "aliases": [
            "Name: 45(Alanyl-phosphoglyceryl)-N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol; Prenol-45n teichoic acid-alanine substituted"
        ],
        "charge": -47,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C341H611N47O287P47",
        "id": "cpd15663",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 11410.0,
        "name": "Prenol-45n teichoic acid-alanine substituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cell wall of B. subtilis",
        "abstract_compound": null,
        "aliases": [
            "Name: Cell wall of B. subtilis"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd15664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cell wall of B. subtilis",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Peptidoglycan polymer (n subunits)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidoglycan polymer (n subunits)"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C80H125N16O42R",
        "id": "cpd15665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1982.0,
        "name": "Peptidoglycan polymer (n subunits)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Peptidoglycan polymer (n-1 subunits)",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidoglycan polymer (n-1 subunits)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H63N8O21R",
        "id": "cpd15666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 992.0,
        "name": "Peptidoglycan polymer (n-1 subunits)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "glycerol teichoic acid (n=45), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=45), linked, unsubstituted"
        ],
        "charge": -48,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C191H359N10O259P46R",
        "id": "cpd15667",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 8362.0,
        "name": "glycerol teichoic acid (n=45), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "glycerol teichoic acid (n=45), linked, D-ala substituted",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=45), linked, D-ala substituted"
        ],
        "charge": -48,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C326H584N55O304P46R",
        "id": "cpd15668",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 11557.0,
        "name": "glycerol teichoic acid (n=45), linked, D-ala substituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "glycerol teichoic acid (n=45), linked, glucose substituted",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=45), linked, glucose substituted"
        ],
        "charge": -48,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C461H809N10O484P46R",
        "id": "cpd15669",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 15652.0,
        "name": "glycerol teichoic acid (n=45), linked, glucose substituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Lipoteichoic acid content",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipoteichoic acid content"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd15670",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lipoteichoic acid content",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "1-isoheptadecanoyl-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-isoheptadecanoyl-sn-glycerol 3-phosphate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd15671",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "Diglucosyl-1,2 dimyristoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Diglucosyl-1,2 distearoylglycerol",
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        "aliases": [
            "Name: Diglucosyl-1,2 distearoylglycerol"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H96O15",
        "id": "cpd15730",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 948.0,
        "name": "Diglucosyl-1,2 distearoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
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    },
    {
        "abbreviation": "Diglucosyl-1,2 diisoheptadecanoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglucosyl-1,2 diisoheptadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H92O15",
        "id": "cpd15731",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 920.0,
        "name": "Diglucosyl-1,2 diisoheptadecanoylglycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
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    },
    {
        "abbreviation": "Diglucosyl-1,2 dianteisoheptadecanoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglucosyl-1,2 dianteisoheptadecanoylglycerol"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H92O15",
        "id": "cpd15732",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 920.0,
        "name": "Diglucosyl-1,2 dianteisoheptadecanoylglycerol",
        "notes": null,
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        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Diglucosyl-1,2 diisotetradecanoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglucosyl-1,2 diisotetradecanoylglycerol"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H80O15",
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        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "Diglucosyl-1,2 diisotetradecanoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
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    },
    {
        "abbreviation": "Diglucosyl-1,2 diisopentadecanoylglycerol",
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        "aliases": [
            "Name: Diglucosyl-1,2 diisopentadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H84O15",
        "id": "cpd15734",
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        "linked_compound": null,
        "mass": 864.0,
        "name": "Diglucosyl-1,2 diisopentadecanoylglycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
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    },
    {
        "abbreviation": "Diglucosyl-1,2 dianteisopentadecanoylglycerol",
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        "aliases": [
            "Name: Diglucosyl-1,2 dianteisopentadecanoylglycerol"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H84O15",
        "id": "cpd15735",
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        "linked_compound": null,
        "mass": 864.0,
        "name": "Diglucosyl-1,2 dianteisopentadecanoylglycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
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    },
    {
        "abbreviation": "Diglucosyl-1,2 diisohexadecanoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglucosyl-1,2 diisohexadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H88O15",
        "id": "cpd15736",
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        "is_cofactor": 0,
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        "mass": 892.0,
        "name": "Diglucosyl-1,2 diisohexadecanoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
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    },
    {
        "abbreviation": "Monoglucosyl-1,2 dipalmitoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 dipalmitoylglycerol"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H78O10",
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        "mass": 730.0,
        "name": "Monoglucosyl-1,2 dipalmitoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Monoglucosyl-1,2 dimyristoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 dimyristoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H70O10",
        "id": "cpd15738",
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        "linked_compound": null,
        "mass": 674.0,
        "name": "Monoglucosyl-1,2 dimyristoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Monoglucosyl-1,2 distearoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 distearoylglycerol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H86O10",
        "id": "cpd15739",
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        "mass": 786.0,
        "name": "Monoglucosyl-1,2 distearoylglycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
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    },
    {
        "abbreviation": "Monoglucosyl-1,2 diisoheptadecanoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 diisoheptadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H82O10",
        "id": "cpd15740",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 758.0,
        "name": "Monoglucosyl-1,2 diisoheptadecanoylglycerol",
        "notes": null,
        "pka": "",
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        "smiles": "",
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    },
    {
        "abbreviation": "Monoglucosyl-1,2 dianteisoheptadecanoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 dianteisoheptadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H82O10",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.0,
        "name": "Monoglucosyl-1,2 dianteisoheptadecanoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Monoglucosyl-1,2 diisotetradecanoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 diisotetradecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H70O10",
        "id": "cpd15742",
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        "linked_compound": null,
        "mass": 674.0,
        "name": "Monoglucosyl-1,2 diisotetradecanoylglycerol",
        "notes": null,
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        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Monoglucosyl-1,2 diisopentadecanoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 diisopentadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H74O10",
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        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Monoglucosyl-1,2 diisopentadecanoylglycerol",
        "notes": null,
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        "smiles": "",
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    },
    {
        "abbreviation": "Monoglucosyl-1,2 dianteisopentadecanoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 dianteisopentadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H74O10",
        "id": "cpd15744",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "Monoglucosyl-1,2 dianteisopentadecanoylglycerol",
        "notes": null,
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        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Monoglucosyl-1,2 diisohexadecanoylglycerol",
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        "aliases": [
            "Name: Monoglucosyl-1,2 diisohexadecanoylglycerol"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H78O10",
        "id": "cpd15745",
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        "name": "Monoglucosyl-1,2 diisohexadecanoylglycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
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    },
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        "abbreviation": "Palmitoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C119H232O135P24",
        "id": "cpd15746",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4564.0,
        "name": "Palmitoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Myristoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C115H224O135P24",
        "id": "cpd15747",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4508.0,
        "name": "Myristoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Stearoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Stearoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C123H240O135P24",
        "id": "cpd15748",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4620.0,
        "name": "Stearoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C121H236O135P24",
        "id": "cpd15749",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4592.0,
        "name": "Isoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C121H236O135P24",
        "id": "cpd15750",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4592.0,
        "name": "Anteisoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isotetradecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Isotetradecanoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C115H224O135P24",
        "id": "cpd15751",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4508.0,
        "name": "Isotetradecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
        "charge": -24,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C117H228O135P24",
        "id": "cpd15752",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4536.0,
        "name": "Isopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
        "charge": -24,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C117H228O135P24",
        "id": "cpd15753",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4536.0,
        "name": "Anteisopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isohexadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Isohexadecanoyllipoteichoic acid (n=24), linked, unsubstituted"
        ],
        "charge": -24,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C119H232O135P24",
        "id": "cpd15754",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4564.0,
        "name": "Isohexadecanoyllipoteichoic acid (n=24), linked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Palmitoyllipoteichoic acid (n=24), linked, glucose substituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoyllipoteichoic acid (n=24), linked, glucose substituted"
        ],
        "charge": -24,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C263H472O255P24",
        "id": "cpd15755",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 8452.0,
        "name": "Palmitoyllipoteichoic acid (n=24), linked, glucose substituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Myristoyllipoteichoic acid (n=24), linked, glucose substituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristoyllipoteichoic acid (n=24), linked, glucose substituted"
        ],
        "charge": -24,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C259H464O255P24",
        "id": "cpd15756",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 8396.0,
        "name": "Myristoyllipoteichoic acid (n=24), linked, glucose substituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Stearoyllipoteichoic acid (n=24), linked, glucose substituted",
        "abstract_compound": null,
        "aliases": [
            "Name: Stearoyllipoteichoic acid (n=24), linked, glucose substituted"
        ],
        "charge": -24,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C267H480O255P24",
        "id": "cpd15757",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "abbreviation": "Palmitoyllysylphophatidylglycerol",
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        "name": "Palmitoyllysylphophatidylglycerol",
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        "abbreviation": "Myristoyllysylphophatidylglycerol",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Stearoyllysylphophatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Stearoyllysylphophatidylglycerol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H96N2O11P",
        "id": "cpd15784",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 907.0,
        "name": "Stearoyllysylphophatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isoheptadecanoyllysylphophatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoheptadecanoyllysylphophatidylglycerol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H92N2O11P",
        "id": "cpd15785",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 879.0,
        "name": "Isoheptadecanoyllysylphophatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisoheptadecanoyllysylphophatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisoheptadecanoyllysylphophatidylglycerol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H92N2O11P",
        "id": "cpd15786",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 879.0,
        "name": "Anteisoheptadecanoyllysylphophatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isotetradecanoyllysylphophatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isotetradecanoyllysylphophatidylglycerol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H80N2O11P",
        "id": "cpd15787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 795.0,
        "name": "Isotetradecanoyllysylphophatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isopentadecanoyllysylphophatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentadecanoyllysylphophatidylglycerol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H84N2O11P",
        "id": "cpd15788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 823.0,
        "name": "Isopentadecanoyllysylphophatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisopentadecanoyllysylphophatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisopentadecanoyllysylphophatidylglycerol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H84N2O11P",
        "id": "cpd15789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 823.0,
        "name": "Anteisopentadecanoyllysylphophatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isohexadecanoyllysylphophatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isohexadecanoyllysylphophatidylglycerol"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H88N2O11P",
        "id": "cpd15790",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 851.0,
        "name": "Isohexadecanoyllysylphophatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Palmitoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H140O17P2",
        "id": "cpd15791",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1350.0,
        "name": "Palmitoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Myristoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C65H124O17P2",
        "id": "cpd15792",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1238.0,
        "name": "Myristoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Stearoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Stearoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C81H156O17P2",
        "id": "cpd15793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1462.0,
        "name": "Stearoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isoheptadecanoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoheptadecanoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C77H148O17P2",
        "id": "cpd15794",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1406.0,
        "name": "Isoheptadecanoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisoheptadecanoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisoheptadecanoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C77H148O17P2",
        "id": "cpd15795",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1406.0,
        "name": "Anteisoheptadecanoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isotetradecanoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Isotetradecanoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C65H124O17P2",
        "id": "cpd15796",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1238.0,
        "name": "Isotetradecanoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isopentadecanoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentadecanoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H132O17P2",
        "id": "cpd15797",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1294.0,
        "name": "Isopentadecanoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisopentadecanoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisopentadecanoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H132O17P2",
        "id": "cpd15798",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1294.0,
        "name": "Anteisopentadecanoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isohexadecanoylcardiolipin (B. subtilis)",
        "abstract_compound": null,
        "aliases": [
            "Name: Isohexadecanoylcardiolipin (B. subtilis)"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H140O17P2",
        "id": "cpd15799",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1350.0,
        "name": "Isohexadecanoylcardiolipin (B. subtilis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Lipid composition of B. subtilis",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipid composition of B. subtilis"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd15800",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lipid composition of B. subtilis",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "fa11coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C17:0 CoA",
            "iYO844: fa11coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H65N7O17P3S",
        "id": "cpd15801",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "Iso-C17:0 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa12coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteiso-C17:0 CoA",
            "iYO844: fa12coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H65N7O17P3S",
        "id": "cpd15802",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "Anteiso-C17:0 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa1coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C14:0 CoA",
            "iYO844: fa1coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H59N7O17P3S",
        "id": "cpd15803",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 974.0,
        "name": "Iso-C14:0 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa3coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C15:0 CoA",
            "iYO844: fa3coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H61N7O17P3S",
        "id": "cpd15804",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "Iso-C15:0 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa4coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteiso-C15:0 CoA",
            "iYO844: fa4coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H61N7O17P3S",
        "id": "cpd15805",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "Anteiso-C15:0 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "fa6coa",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C16:0 CoA",
            "iYO844: fa6coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H63N7O17P3S",
        "id": "cpd15806",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1002.0,
        "name": "Iso-C16:0 CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "25dthpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate; 2,5-Diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one; 2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one; 2,5-diamino-6-ribitylamino-4(3H)-pyrimidinone 5'-phosphate",
            "AraCyc: CPD-10809",
            "BiGG: 25dthpp",
            "BrachyCyc: CPD-10809",
            "KEGG: C18910",
            "MetaCyc: CPD-10809"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -345.94,
        "deltagerr": 1.78,
        "formula": "C9H16N5O8P",
        "id": "cpd15807",
        "inchikey": "ACIVVGBVOVHFPQ-RPDRRWSUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "2,5-diamino-6-ribitylamino-4(3H)-pyrimidinone 5'-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.85;1:15:14.03;1:16:15.12;1:17:12.87;1:21:0.61;1:23:1.55",
        "pkb": "1:4:6.50;1:10:-5.15;1:15:-3.54;1:16:-3.35;1:17:-3.62",
        "smiles": "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c(N)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2ood",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxooctanedioic acid",
            "BiGG: 2ood",
            "iAF692: 2ood"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10O5",
        "id": "cpd15808",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2-oxooctanedioic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2plac-L",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phospho-L-lactate",
            "BiGG: 2plac__L",
            "iAF692: 2plac-L"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O6P",
        "id": "cpd15809",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2-phospho-L-lactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2tcc",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(sulfomethyl)thiazolidine-4-carboxylate; 2-(sulfomethyl)thiazolidine-4-carboxylic acid",
            "BiGG: 2tcc",
            "MetaCyc: CPD-418",
            "iAF692: 2tcc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -185.47,
        "deltagerr": 1.26,
        "formula": "C5H8NO5S2",
        "id": "cpd15810",
        "inchikey": "HYGZRLVEUKTESI-WUCPZUCCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "2-(sulfomethyl)thiazolidine-4-carboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:2.23;1:11:-1.79",
        "pkb": "1:6:7.28",
        "smiles": "O=C([O-])[C@@H]1CSC(CS(=O)(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3hcdgggp",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol; CDP-2-O-(3\u00c3\u0082\u00c2\u0092-hydroxy)geranyl-3-O-geranyl-sn-glycerol",
            "BiGG: 3hcdgggp",
            "iAF692: 3hcdgggp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H85N3O14P2",
        "id": "cpd15811",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1037.0,
        "name": "CDP-2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdgggp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol; 2-O-(3\u00c3\u0082\u00c2\u0092-hydroxy)geranyl-3-O-geranyl-sn-glycerol",
            "BiGG: 3hdgggp",
            "iAF692: 3hdgggp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H73O7P",
        "id": "cpd15812",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 732.0,
        "name": "2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdgggps",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glyceroserine; 2-O-(3\u00c3\u0082\u00c2\u0092-hydroxy)geranyl-3-O-geranyl-sn-glyceroserine",
            "BiGG: 3hdgggps",
            "iAF692: 3hdgggps"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H79NO9P",
        "id": "cpd15813",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glyceroserine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdggpg",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol; 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3\u00c3\u0082\u00c2\u0092-sn-glycerol",
            "BiGG: 3hdggpg",
            "iAF692: 3hdggpg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H80O9P",
        "id": "cpd15814",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 807.0,
        "name": "2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdggpgp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol phosphate; 2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3\u00c3\u0082\u00c2\u0092-sn-glycerol phosphate",
            "BiGG: 3hdggpgp",
            "iAF692: 3hdggpgp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H79O12P2",
        "id": "cpd15815",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 885.0,
        "name": "2-O-(3'-hydroxy)geranyl-3-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdggpi",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'hydroxy)geranyl-3-O-geranyl-sn-glycero-1-phospho-myo-inositol",
            "BiGG: 3hdggpi",
            "iAF692: 3hdggpi"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H84O12P",
        "id": "cpd15816",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 895.0,
        "name": "2-O-(3'hydroxy)geranyl-3-O-geranyl-sn-glycero-1-phospho-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdpgpe",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoethanolamine; 2-O-(3\u00c3\u0082\u00c2\u0092-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoethanolamine",
            "BiGG: 3hdpgpe",
            "iAF692: 3hdpgpe"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H94NO7P",
        "id": "cpd15817",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 791.0,
        "name": "2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdpgpg",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycerol-1-phospho-3'-sn-glycerol; 2-O-(3\u00c3\u0082\u00c2\u0092-hydroxy)phytanyl-3-O-phytanyl-sn-glycerol-1-phospho-3\u00c3\u0082\u00c2\u0092\u00c3\u0082\u00c2\u0092-sn-glycerol",
            "BiGG: 3hdpgpg",
            "iAF692: 3hdpgpg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H94O9P",
        "id": "cpd15818",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 821.0,
        "name": "2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycerol-1-phospho-3'-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdpgpi",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxyl)phytanyl-3-O-phytanyl-sn-glycero-1-phospho-myo-inositol",
            "BiGG: 3hdpgpi",
            "iAF692: 3hdpgpi"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H98O12P",
        "id": "cpd15819",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 909.0,
        "name": "2-O-(3'-hydroxyl)phytanyl-3-O-phytanyl-sn-glycero-1-phospho-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hdpgps",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoserine; 2-O-(3\u00c3\u0082\u00c2\u0092-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoserine",
            "BiGG: 3hdpgps",
            "iAF692: 3hdpgps"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H93NO9P",
        "id": "cpd15820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoserine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hfrdp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-farnesyl diphosphate",
            "BiGG: 3hfrdp",
            "iAF692: 3hfrdp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27O8P2",
        "id": "cpd15821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "3-hydroxy-farnesyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hggdp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-geranylgeranyl diphosphate",
            "BiGG: 3hggdp",
            "iAF692: 3hggdp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H35O8P2",
        "id": "cpd15822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "3-hydroxy-geranylgeranyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hgrdp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-geranyl diphsophate",
            "BiGG: 3hgrdp",
            "iAF692: 3hgrdp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19O8P2",
        "id": "cpd15823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "3-hydroxy-geranyl diphsophate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4kfbp",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ketofructose 1,6-bisphosphate",
            "BiGG: 4kfbp",
            "iAF692: 4kfbp"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O12P2",
        "id": "cpd15824",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "4-ketofructose 1,6-bisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5hbzid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxybenzimidazole",
            "BiGG: 5hbzid",
            "iAF692: 5hbzid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O",
        "id": "cpd15825",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "5-hydroxybenzimidazole",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5pr5hbz",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-(5-Phospho-alpha-D-ribosyl)-5-hydroxybenzimidazole",
            "BiGG: 5pr5hbz",
            "iAF692: 5pr5hbz"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N2O8P",
        "id": "cpd15826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "N1-(5-Phospho-alpha-D-ribosyl)-5-hydroxybenzimidazole",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "7mhp",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Mercaptoheptanoic acid; 7-mercaptoheptanoate; 7-mercaptoheptanoic acid",
            "BiGG: 7mhp",
            "KEGG: C16593",
            "MetaCyc: CPD-349",
            "iAF692: 7mhp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 53.83,
        "deltagerr": 0.96,
        "formula": "C7H13O2S",
        "id": "cpd15827",
        "inchikey": "AZJTUYPIWZAMTM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "7-mercaptoheptanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.20;1:9:4.97",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7mht",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Mercaptoheptanoylthreonine; 7-mercaptoheptanoylthreonine",
            "BiGG: 7mht",
            "KEGG: C16594",
            "MetaCyc: CPD-359",
            "iAF692: 7mht"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 54.29,
        "deltagerr": 0.95,
        "formula": "C11H20NO4S",
        "id": "cpd15828",
        "inchikey": "MZUIODFZFFPDDR-SCZZXKLOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "7-mercaptoheptanoylthreonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.41;1:5:14.92;1:8:3.94;1:17:10.20",
        "pkb": "1:5:-2.95;1:11:-1.38",
        "smiles": "C[C@@H](O)[C@H](NC(=O)CCCCCCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7ohp",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Ketoheptanoic acid; 7-Oxoheptanoic acid; 7-oxoheptanoate; 7-oxoheptanoic acid",
            "BiGG: 7ohp",
            "KEGG: C16590",
            "MetaCyc: CPD-338",
            "iAF692: 7ohp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.95,
        "deltagerr": 0.47,
        "formula": "C7H11O3",
        "id": "cpd15829",
        "inchikey": "OOFMTFUTWFAVGC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "7-oxoheptanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.93;1:9:4.59",
        "pkb": "1:4:-6.94",
        "smiles": "O=CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brfap",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(B-D-ribofuranosyl)aminobenzene 5'-phosphate",
            "BiGG: Brfap",
            "iAF692: Brfap"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14NO7P",
        "id": "cpd15830",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "4-(B-D-ribofuranosyl)aminobenzene 5'-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Rh2cit",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-(Homo)2-citrate; (R)-(homo)2citrate; (R)-2-Hydroxy-1,2,5-pentanetricarboxylate; (R)-2-Hydroxy-1,2,5-pentanetricarboxylic acid; (R)-2-hydroxy-1,2,5-pentanetricarboxylate; (R)-2-hydroxy-1,2,5-pentanetricarboxylic acid; dihomocitrate",
            "BiGG: Rh2cit",
            "KEGG: C16583",
            "MetaCyc: CPD-152",
            "iAF692: Rh2cit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -188.15,
        "deltagerr": 0.51,
        "formula": "C8H9O7",
        "id": "cpd15831",
        "inchikey": "LOUWLTSPEXZLSA-MRVPVSSYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "(R)-(homo)2citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.91;1:8:3.21;1:11:5.35;1:14:4.04",
        "pkb": "1:5:-4.07",
        "smiles": "O=C([O-])CCC[C@@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rh3cit",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-(Homo)3-citrate; (R)-(homo)3citrate; (R)-2-Hydroxy-1,2,6-hexanetricarboxylate; (R)-2-Hydroxy-1,2,6-hexanetricarboxylic acid; (R)-2-hydroxy-1,2,6-hexanetricarboxylate; (R)-2-hydroxy-1,2,6-hexanetricarboxylic acid; trihomocitrate",
            "BiGG: Rh3cit",
            "KEGG: C16598",
            "MetaCyc: CPD-301",
            "iAF692: Rh3cit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -167.0,
        "deltagerr": 0.55,
        "formula": "C9H11O7",
        "id": "cpd15832",
        "inchikey": "YNPKOQYWJZNZGP-SECBINFHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "(R)-(homo)3citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.91;1:8:3.32;1:11:5.45;1:15:4.14",
        "pkb": "1:5:-4.07",
        "smiles": "O=C([O-])CCCC[C@@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Shcit",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-homocitrate; (S)-2-hydroxy-1,2,4-butanetricarboxylic acid; (S)-homocitrate; S-homocitrate",
            "BiGG: Shcit",
            "MetaCyc: CPD-150",
            "iAF692: Shcit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -209.31,
        "deltagerr": 0.49,
        "formula": "C7H7O7",
        "id": "cpd15833",
        "inchikey": "XKJVEVRQMLKSMO-ZETCQYMHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "S-homocitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.93;1:10:5.25;1:13:3.09;1:14:13.92",
        "pkb": "1:14:-4.08",
        "smiles": "O=C([O-])CC[C@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adocblhbi",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosylcobalamin-HBI",
            "BiGG: adocblhbi",
            "iAF692: adocblhbi"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H96CoN18O18P",
        "id": "cpd15834",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1566.0,
        "name": "Adenosylcobalamin-HBI",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "agdpgpi",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-glucosaminyl archaetidylinositol",
            "BiGG: agdpgpi",
            "iAF692: agdpgpi"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C57H111NO16P",
        "id": "cpd15835",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1096.0,
        "name": "N-Acetyl-D-glucosaminyl archaetidylinositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "carn",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Carnosine",
            "BiGG: carn",
            "JP_Creinhardtii_MSB: M_carn_h",
            "iAF692: carn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N4O3",
        "id": "cpd15836",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "L-Carnosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cbl1hbi",
        "abstract_compound": null,
        "aliases": [
            "Name: Cob(I)alamin-HBI",
            "BiGG: cbl1hbi",
            "iAF692: cbl1hbi"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H84CoN13O15P",
        "id": "cpd15837",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1316.0,
        "name": "Cob(I)alamin-HBI",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdgggp",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-2,3-digeranylgeranyl-sn-glycerol",
            "BiGG: cdgggp",
            "iAF692: cdgggp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H83N3O13P2",
        "id": "cpd15838",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1019.0,
        "name": "CDP-2,3-digeranylgeranyl-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ddhrb",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Didemethyl-8-hydroxy-5-deazariboflavin; 7,8-didemethyl-8-hydroxy-5-deazariboflavin; CF-I; FO; cosynthetic factor I",
            "BiGG: ddhrb",
            "KEGG: C19154",
            "MetaCyc: CPD-7602",
            "iAF692: ddhrb"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -23.07,
        "deltagerr": 2.23,
        "formula": "C16H16N3O7",
        "id": "cpd15839",
        "inchikey": "YUTUUCYDXGWRNU-XQQFMLRXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "7,8-didemethyl-8-hydroxy-5-deazariboflavin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.30;1:15:9.56;1:23:15.84;1:24:14.94;1:25:13.96;1:26:12.85",
        "pkb": "1:7:-6.68;1:11:1.72;1:15:-5.98;1:23:-2.97;1:24:-3.36;1:25:-3.52;1:26:-3.62",
        "smiles": "O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(O)ccc3cc-2c(=O)[n-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dgggp",
        "abstract_compound": null,
        "aliases": [
            "Name: digeranylgeranylglyceryl phosphate",
            "BiGG: dgggp",
            "iAF692: dgggp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H71O6P",
        "id": "cpd15840",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "digeranylgeranylglyceryl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dgggps",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-di-O-geranylgeranyl-sn-glyceroserine",
            "BiGG: dgggps",
            "iAF692: dgggps"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H77NO8P",
        "id": "cpd15841",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.0,
        "name": "2,3-di-O-geranylgeranyl-sn-glyceroserine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dggpg",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-di-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol; 2,3-di-O-geranyl-sn-glycerol-1-phospho-3\u00c3\u0082\u00c2\u0092-sn-glycerol",
            "BiGG: dggpg",
            "iAF692: dggpg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H78O8P",
        "id": "cpd15842",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 789.0,
        "name": "2,3-di-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dggpgp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-di-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol phosphate; 2,3-di-O-geranyl-sn-glycerol-1-phospho-3\u00c3\u0082\u00c2\u0092-sn-glycerol phosphate",
            "BiGG: dggpgp",
            "iAF692: dggpgp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H77O11P2",
        "id": "cpd15843",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.0,
        "name": "2,3-di-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dggpi",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-di-O-geranyl-sn-glycero-1-phospho-myo-inositol",
            "BiGG: dggpi",
            "iAF692: dggpi"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H82O11P",
        "id": "cpd15844",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.0,
        "name": "2,3-di-O-geranyl-sn-glycero-1-phospho-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhadr",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol",
            "BiGG: dhadr",
            "iAF692: dhadr"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24N6O5",
        "id": "cpd15845",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhadrdpr",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-diphosphate]-D-ribitol",
            "BiGG: dhadrdpr",
            "iAF692: dhadrdpr"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N6O15P2",
        "id": "cpd15846",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 693.0,
        "name": "7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-diphosphate]-D-ribitol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhadrp",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate",
            "BiGG: dhadrp",
            "iAF692: dhadrp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23N6O8P",
        "id": "cpd15847",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhadrpr",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-phosphate]-D-ribitol",
            "BiGG: dhadrpr",
            "iAF692: dhadrpr"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N6O12P",
        "id": "cpd15848",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-phosphate]-D-ribitol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhadrtpr",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-triphosphate]-D-ribitol",
            "BiGG: dhadrtpr",
            "iAF692: dhadrtpr"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N6O18P3",
        "id": "cpd15849",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.0,
        "name": "7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-triphosphate]-D-ribitol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhp23cp",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydronepterin 2' :3'-cyclicphosphate",
            "BiGG: dhp23cp",
            "iAF692: dhp23cp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N5O6P",
        "id": "cpd15850",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "7,8-dihydronepterin 2' :3'-cyclicphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhrfap",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropterin-6-ylmethyl-4-(B-D-ribofuranosyl) aminobenzene 5'-phosphate",
            "BiGG: dhrfap",
            "iAF692: dhrfap"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N6O8P",
        "id": "cpd15851",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "7,8-dihydropterin-6-ylmethyl-4-(B-D-ribofuranosyl) aminobenzene 5'-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dkdofp",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-diketo-6-deoxyfructose 1-phosphate",
            "BiGG: dkdofp",
            "iAF692: dkdofp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O8P",
        "id": "cpd15852",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "4,5-diketo-6-deoxyfructose 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dkfp",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxy-D-threo-hexo-2,5-diulose 6-phosphate; 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate; 6-Deoxy-5-ketofructose 1-phosphate; 6-deoxy-5-ketofructose 1-phosphate; 6-deoxy-5-ketofructose-1-phosphate; DKFP",
            "AraCyc: CPD-10791",
            "BiGG: dkfp",
            "CornCyc: CPD-10791",
            "KEGG: C16848",
            "MetaCyc: CPD-10791"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -286.25,
        "deltagerr": 0.39,
        "formula": "C6H9O8P",
        "id": "cpd15853",
        "inchikey": "XBUYIELOLLPBOC-PHDIDXHHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "6-deoxy-5-ketofructose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.60;1:7:18.82;1:10:1.18;1:11:6.21;1:13:11.93;1:14:13.35",
        "pkb": "1:13:-4.03;1:14:-4.00",
        "smiles": "CC(=O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dkmp",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-5-ketomannitol 1-phosphate",
            "BiGG: dkmp",
            "iAF692: dkmp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O8P",
        "id": "cpd15854",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "6-deoxy-5-ketomannitol 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dmh2mpt",
        "abstract_compound": null,
        "aliases": [
            "Name: didemethylated 7,8-dihydromethanopterin",
            "BiGG: dmh2mpt",
            "iAF692: dmh2mpt"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H36N6O16P",
        "id": "cpd15855",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.0,
        "name": "didemethylated 7,8-dihydromethanopterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dohau",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-dideoxy-D-threo-hepto-2-amino-6-ulosonate",
            "BiGG: dohau",
            "iAF692: dohau"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13NO5",
        "id": "cpd15856",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "3,7-dideoxy-D-threo-hepto-2-amino-6-ulosonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dohdu",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-dideoxy-D-threo-hepto-2,6-diulosonate",
            "BiGG: dohdu",
            "iAF692: dohdu"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9O6",
        "id": "cpd15857",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "3,7-dideoxy-D-threo-hepto-2,6-diulosonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dpgpe",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-O-phytanyl-sn-glycero-1-phosphoethanolamine",
            "BiGG: dpgpe",
            "iAF692: dpgpe"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H94NO6P",
        "id": "cpd15858",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 775.0,
        "name": "2,3-O-phytanyl-sn-glycero-1-phosphoethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dpgpg",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-di-O-phytanyl-sn-glycerol-1-phospho-3'-sn-glycerol; 2,3-di-O-phytanyl-sn-glycerol-1-phospho-3\u00c3\u0082\u00c2\u0092-sn-glycerol",
            "BiGG: dpgpg",
            "iAF692: dpgpg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H94O8P",
        "id": "cpd15859",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 805.0,
        "name": "2,3-di-O-phytanyl-sn-glycerol-1-phospho-3'-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dpgpi",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-O-phytanyl-sn-glycero-1-phospho-myo-inositol",
            "BiGG: dpgpi",
            "iAF692: dpgpi"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H98O11P",
        "id": "cpd15860",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "2,3-O-phytanyl-sn-glycero-1-phospho-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dpgps",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-O-phytanyl-sn-glycero-1-phosphoserine",
            "BiGG: dpgps",
            "iAF692: dpgps"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H93NO8P",
        "id": "cpd15861",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "2,3-O-phytanyl-sn-glycero-1-phosphoserine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f390a",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme F390 (adenosine)",
            "BiGG: f390a",
            "iAF692: f390a"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H43N10O24P2",
        "id": "cpd15862",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1097.0,
        "name": "coenzyme F390 (adenosine)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f390g",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme F390 (guanosine)",
            "BiGG: f390g",
            "iAF692: f390g"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H43N10O25P2",
        "id": "cpd15863",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1113.0,
        "name": "coenzyme F390 (guanosine)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-0",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-0",
            "BiGG: f420_0",
            "iAF692: f420-0"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20N3O12P",
        "id": "cpd15864",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.0,
        "name": "coenzyme ferredoxin 420-0",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-1",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-1",
            "BiGG: f420_1",
            "iAF692: f420-1"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H26N4O15P",
        "id": "cpd15865",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 641.0,
        "name": "coenzyme ferredoxin 420-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-2",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-2 (oxidized)",
            "BiGG: f420_2",
            "iAF692: f420-2"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H32N5O18P",
        "id": "cpd15866",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 769.0,
        "name": "coenzyme ferredoxin 420-2 (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-2h2",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-2 (reduced)",
            "BiGG: f420_2h2",
            "iAF692: f420-2h2"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H34N5O18P",
        "id": "cpd15867",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.0,
        "name": "coenzyme ferredoxin 420-2 (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-3",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-3",
            "BiGG: f420_3",
            "iAF692: f420-3"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H38N6O21P",
        "id": "cpd15868",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.0,
        "name": "coenzyme ferredoxin 420-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-4",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-4",
            "BiGG: f420_4",
            "iAF692: f420-4"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H44N7O24P",
        "id": "cpd15869",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1025.0,
        "name": "coenzyme ferredoxin 420-4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-5",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-5",
            "BiGG: f420_5",
            "iAF692: f420-5"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H50N8O27P",
        "id": "cpd15870",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1153.0,
        "name": "coenzyme ferredoxin 420-5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-6",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-6",
            "BiGG: f420_6",
            "iAF692: f420-6"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H56N9O30P",
        "id": "cpd15871",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1281.0,
        "name": "coenzyme ferredoxin 420-6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f420-7",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme ferredoxin 420-7",
            "BiGG: f420_7",
            "iAF692: f420-7"
        ],
        "charge": -9,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H62N10O33P",
        "id": "cpd15872",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1409.0,
        "name": "coenzyme ferredoxin 420-7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f430p1",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme F390 precursor 1",
            "BiGG: f430p1",
            "iAF692: f430p1"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H42N6NiO14",
        "id": "cpd15873",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 913.0,
        "name": "coenzyme F390 precursor 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f430p2",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme F430 precursor 2",
            "BiGG: f430p2",
            "iAF692: f430p2"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H45N6NiO14",
        "id": "cpd15874",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "coenzyme F430 precursor 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "f430p3",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme f430 precursor 3",
            "BiGG: f430p3",
            "iAF692: f430p3"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H47N6NiO14",
        "id": "cpd15875",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "coenzyme f430 precursor 3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fdox",
        "abstract_compound": null,
        "aliases": [
            "Name: ferredoxin (oxidized) 2[4Fe-4S]",
            "BiGG: fdox",
            "iAF692: fdox",
            "iGT196: fdox",
            "iMEO21: fdox",
            "iNJ661: fdox"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe8S8X",
        "id": "cpd15876",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.0,
        "name": "ferredoxin (oxidized) 2[4Fe-4S]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fdred",
        "abstract_compound": null,
        "aliases": [
            "Name: ferredoxin (reduced) 2[4Fe-4S]",
            "BiGG: fdred",
            "iAF692: fdred",
            "iGT196: fdred",
            "iMEO21: fdred",
            "iNJ661: fdred"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe8S8X",
        "id": "cpd15877",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.0,
        "name": "ferredoxin (reduced) 2[4Fe-4S]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "formh4spt",
        "abstract_compound": null,
        "aliases": [
            "Name: formyltetrahydrosarcinapterin",
            "BiGG: formh4spt",
            "iAF692: formh4spt"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H48N7O20P",
        "id": "cpd15878",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.0,
        "name": "formyltetrahydrosarcinapterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "formmfr_b",
        "abstract_compound": null,
        "aliases": [
            "Name: formylmethanofuran b",
            "BiGG: formmfr_b",
            "iAF692: formmfr_b"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H43N6O15",
        "id": "cpd15879",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.0,
        "name": "formylmethanofuran b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gdpgpi",
        "abstract_compound": null,
        "aliases": [
            "Name: glucosaminyl archaetidyl-myo-inositol",
            "BiGG: gdpgpi",
            "iAF692: gdpgpi"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H110NO15P",
        "id": "cpd15880",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1055.0,
        "name": "glucosaminyl archaetidyl-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gggp",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-O-geranylgeranylglyceryl phosphate",
            "BiGG: gggp",
            "iAF692: gggp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H39O6P",
        "id": "cpd15881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "(S)-3-O-geranylgeranylglyceryl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "h2acon-C",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1,2,5-pent-1-enetricarboxylic acid; cis-(Homo)2-aconitate; cis-(homo)2aconitate",
            "BiGG: h2acon_C",
            "KEGG: C20581",
            "MetaCyc: CPD-153",
            "iAF692: h2acon-C"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -150.23,
        "deltagerr": 0.61,
        "formula": "C8H7O6",
        "id": "cpd15882",
        "inchikey": "WXZASCSXAMHFCX-PLNGDYQASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "cis-(homo)2aconitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.02;1:10:2.23;1:13:5.60",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(/CCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h3acon-C",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1,2,6-hex-1-enetricarboxylic acid; cis-(Homo)3-aconitate; cis-(homo)3aconitate",
            "BiGG: h3acon_C",
            "KEGG: C20582",
            "MetaCyc: CPD-319",
            "iAF692: h3acon-C"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -129.08,
        "deltagerr": 0.65,
        "formula": "C9H9O6",
        "id": "cpd15883",
        "inchikey": "NGULBISQWGMRGK-WAYWQWQTSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "cis-(homo)3aconitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.12;1:11:2.34;1:14:5.69",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(/CCCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "h4spt",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8-Tetrahydrosarcinapterin; 5,6,7,8-tetrahydrosarcinapterin; H4SPT; Tetrahydrosarcinapterin; tetrahydrosarcinapterin",
            "BiGG: h4spt",
            "KEGG: C18802",
            "MetaCyc: CPD-8",
            "iAF692: h4spt"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -651.22,
        "deltagerr": 3.65,
        "formula": "C35H48N7O19P",
        "id": "cpd15884",
        "inchikey": "DOMRFGVDYQUXCH-HXBMNFMZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "tetrahydrosarcinapterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.82;1:36:12.21;1:42:1.78;1:48:3.76;1:52:12.89;1:58:3.20;1:61:4.17",
        "pkb": "1:14:4.63;1:36:-3.95",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hacon-T",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1,2,4-But-1-enetricarboxylic acid; (E)-1,2,4-but-1-enetricarboxylic acid; homo-trans-aconitate; trans-Homoaconitate; trans-homoaconitate",
            "BiGG: b124tc; hacon_C; hacon_T",
            "KEGG: C16579",
            "MetaCyc: CPD-149",
            "iAF692: hacon-T"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -171.39,
        "deltagerr": 0.58,
        "formula": "C7H5O6",
        "id": "cpd15886",
        "inchikey": "BJYPZFUWWJSAKC-ONEGZZNKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "trans-homoaconitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.20;1:9:4.45;1:12:3.82",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(\\CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hsfd",
        "abstract_compound": null,
        "aliases": [
            "Name: heterodisulfide",
            "BiGG: hsfd",
            "iAF692: hsfd"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22NO10PS3",
        "id": "cpd15887",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "heterodisulfide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ihcit-T",
        "abstract_compound": null,
        "aliases": [
            "BiGG: hicit; ihcit_T"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7O7",
        "id": "cpd15888",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "threo-isohomocitrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lppg",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-Lactyl-2-diphospho-5'-guanosine; (2S)-lactyl-2-diphospho-5'-guanosine; LPPG; guanosine(5')-diphospho-L-lactate; lactyl(2) diphospho-(5')guanosine; lactyl-(2)-diphospho-(5')-guanosine; lactyl-2-diphospho-5'-guanosine",
            "BiGG: lppg",
            "KEGG: C19155",
            "MetaCyc: CPD-7601",
            "iAF692: lppg"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -577.97,
        "deltagerr": 2.78,
        "formula": "C13H16N5O13P2",
        "id": "cpd15889",
        "inchikey": "JAIRGSHHKMPRGE-LJRSMJOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "lactyl-(2)-diphospho-(5')-guanosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:15:10.16;1:19:13.98;1:23:3.05;1:26:1.81;1:33:3.76",
        "pkb": "1:6:-0.36;1:14:-3.85;1:19:-3.67",
        "smiles": "C[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m3hdp",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl-3-hydroxyl diphosphate",
            "BiGG: m3hdp",
            "iAF692: m3hdp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11O8P2",
        "id": "cpd15890",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "methyl-3-hydroxyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "menylh4spt",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-methenyl-H4SPT; 5,10-methenyl-tetrahydrosarcinapterin; methenyl-H4SPT; methenyl-tetrahydrosarcinapterin",
            "BiGG: menylh4spt",
            "MetaCyc: CPD-11",
            "iAF692: menylh4spt"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -636.05,
        "deltagerr": 3.68,
        "formula": "C36H47N7O19P",
        "id": "cpd15891",
        "inchikey": "QGOKDCXFEPTZCX-YDYIGBEGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "methenyl-tetrahydrosarcinapterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:12.83;1:41:7.22;1:46:4.41;1:49:3.87;1:51:13.93;1:52:12.15;1:56:3.24;1:58:1.78",
        "pkb": "1:51:-3.68;1:52:-3.95",
        "smiles": "CC1[C@H]2[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]2=CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mfr_b",
        "abstract_compound": null,
        "aliases": [
            "Name: methanofuran b",
            "BiGG: mfr_b",
            "MetaCyc: CPD-7628",
            "iAF692: mfr_b"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -314.77,
        "deltagerr": 2.77,
        "formula": "C29H38N5O11",
        "id": "cpd15892",
        "inchikey": "XXCHLLISXXYZOH-VABKMULXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "methanofuran b",
        "notes": [
            "GC"
        ],
        "pka": "1:32:15.19;1:33:13.66;1:34:14.19;1:39:1.90;1:41:3.03;1:43:3.69",
        "pkb": "1:30:7.80;1:31:9.33",
        "smiles": "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mh4spt",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-methyl-tetrahydrosarcinapterin",
            "BiGG: mh4spt",
            "iAF692: mh4spt"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H50N7O19P",
        "id": "cpd15893",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "N5-methyl-tetrahydrosarcinapterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mleneh4spt",
        "abstract_compound": null,
        "aliases": [
            "BiGG: mleneh4spt"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H48N7O19P",
        "id": "cpd15894",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 913.0,
        "name": "N5,N10-methylene-5,6,7,8-tetrahydromethanopterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mma",
        "abstract_compound": null,
        "aliases": [
            "BiGG: mma"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH6N",
        "id": "cpd15895",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.0,
        "name": "monomethylamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmh2mpt",
        "abstract_compound": null,
        "aliases": [
            "Name: monomethylated 7,8-dihydromethanoterin",
            "BiGG: mmh2mpt",
            "iAF692: mmh2mpt"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H38N6O16P",
        "id": "cpd15896",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 757.0,
        "name": "monomethylated 7,8-dihydromethanoterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mphen",
        "abstract_compound": null,
        "aliases": [
            "Name: methanophenazine (oxidized)",
            "BiGG: mphen",
            "iAF692: mphen"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H50N2O",
        "id": "cpd15897",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "methanophenazine (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mphenh2",
        "abstract_compound": null,
        "aliases": [
            "Name: methanophenazine (reduced)",
            "BiGG: mphenh2",
            "iAF692: mphenh2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H52N2O",
        "id": "cpd15898",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "methanophenazine (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "nabl",
        "abstract_compound": null,
        "aliases": [
            "Name: N-epsilon-acetyl-beta-lysine",
            "BiGG: nabl",
            "iAF692: nabl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O3",
        "id": "cpd15899",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "N-epsilon-acetyl-beta-lysine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ohepa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxoheptanedioic acid",
            "BiGG: ohepa",
            "iAF692: ohepa"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8O5",
        "id": "cpd15900",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "2-oxoheptanedioic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ohexa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxohexanedioic acid",
            "BiGG: ohexa",
            "iAF692: ohexa",
            "iMO1053-PAO1: ohexa",
            "iMO1056: ohexa"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6O5",
        "id": "cpd15901",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "2-oxohexanedioic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ptp",
        "abstract_compound": null,
        "aliases": [
            "Name: triaminopyrimidine triphosphate",
            "BiGG: ptp",
            "iAF692: ptp"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N5O14P3",
        "id": "cpd15902",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "triaminopyrimidine triphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "r5hbzi",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-(alpha-D-ribosyl)-5-hydroxybenzimidazole",
            "BiGG: r5hbzi",
            "iAF692: r5hbzi"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14N2O5",
        "id": "cpd15903",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "N1-(alpha-D-ribosyl)-5-hydroxybenzimidazole",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "sec",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-sulfoethyl)cysteine; sulfoethylcysteine",
            "BiGG: sec",
            "MetaCyc: CPD-467",
            "iAF692: sec"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -194.39,
        "deltagerr": 1.11,
        "formula": "C5H10NO5S2",
        "id": "cpd15904",
        "inchikey": "BVNVKGQFBDNXFU-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "sulfoethylcysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:1.58;1:11:-1.07",
        "pkb": "1:6:9.14",
        "smiles": "[NH3+][C@@H](CSCCS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sf430a",
        "abstract_compound": null,
        "aliases": [
            "Name: 15,17-seco-F430-17-acid",
            "BiGG: sf430a",
            "iAF692: sf430a"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H47N6NiO14",
        "id": "cpd15905",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "15,17-seco-F430-17-acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "sl-L",
        "abstract_compound": null,
        "aliases": [
            "BiGG: sl__L"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O6S",
        "id": "cpd15906",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "L-sulfolactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "slp-L",
        "abstract_compound": null,
        "aliases": [
            "Name: L-sulfolactyl phosphate",
            "BiGG: slp__L",
            "iAF692: slp-L"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3O9PS",
        "id": "cpd15907",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "L-sulfolactyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tih2cit",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-threo-1-Hydroxy-1,2,5-pentanetricarboxylic acid; (-)-threo-Iso(homo)2-citrate; (-)threo-1-hydroxy-1,2,5-pentane-tricarboxylate; (-)threo-1-hydroxy-1,2,5-pentane-tricarboxylic acid; (-)threo-iso(homo)2citrate; 1-Hydroxypentane-1,2,5-tricarboxylate; threo-(Homo)2-isocitrate",
            "BiGG: tih2cit",
            "KEGG: C16597",
            "MetaCyc: CPD-285",
            "iAF692: tih2cit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -186.59,
        "deltagerr": 0.52,
        "formula": "C8H9O7",
        "id": "cpd15908",
        "inchikey": "KVEBLTAWTCBJNF-UJURSFKZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "(-)threo-iso(homo)2citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.31;1:11:3.24;1:13:14.05;1:14:4.05",
        "pkb": "1:13:-4.01",
        "smiles": "O=C([O-])CCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tih3cit",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-threo-1-Hydroxy-1,2,6-hexanetricarboxylic acid; (-)-threo-Iso(homo)3-citrate; (-)threo-1-hydroxy-1,2,6-hexanetricarboxylate; (-)threo-1-hydroxy-1,2,6-hexanetricarboxylic acid; (-)threo-iso(homo)3citrate; 1-Hydroxyhexane-1,2,6-tricarboxylate; threo-(Homo)3-isocitrate",
            "BiGG: tih3cit",
            "KEGG: C16600",
            "MetaCyc: CPD-336",
            "iAF692: tih3cit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -165.44,
        "deltagerr": 0.56,
        "formula": "C9H11O7",
        "id": "cpd15909",
        "inchikey": "NLOCBSDWTSPKMJ-CAHLUQPWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "(-)threo-iso(homo)3citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.41;1:11:3.35;1:13:14.05;1:15:4.15",
        "pkb": "1:13:-4.01",
        "smiles": "O=C([O-])CCCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "unknown_cbl1deg",
        "abstract_compound": null,
        "aliases": [
            "Name: unknown degradation product of cbl1 for adocbl-HBI synthesis",
            "BiGG: unknown_cbl1deg",
            "iAF692: unknown_cbl1deg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H16N2O6P",
        "id": "cpd15910",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "unknown degradation product of cbl1 for adocbl-HBI synthesis",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "unknown_rbfdeg",
        "abstract_compound": null,
        "aliases": [
            "Name: unknown riboflavin degradation product",
            "BiGG: unknown_rbfdeg",
            "iAF692: unknown_rbfdeg"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N2O5",
        "id": "cpd15911",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "unknown riboflavin degradation product",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1msg3p",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycerol 3-phosphate (branched C19:0)",
            "BiGG: 1msg3p",
            "iGT196: 1msg3p",
            "iMEO21: 1msg3p",
            "iNJ661: 1msg3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H44O7P",
        "id": "cpd15912",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "1-Acyl-sn-glycerol 3-phosphate (branched C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2dmmq6",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Demethylmenaquinone 6; 2-Demethylmenaquinone6",
            "BiGG: 2dmmq6",
            "iGT196: 2dmmq6",
            "iIT341: 2dmmq6",
            "iMEO21: 2dmmq6",
            "iNJ661: 2dmmq6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H54O2",
        "id": "cpd15913",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "2-Demethylmenaquinone6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4hbzACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoyl ACP",
            "BiGG: 4hbzACP",
            "iGT196: 4hbzACP",
            "iMEO21: 4hbzACP",
            "iNJ661: 4hbzACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H25N2O9PRS",
        "id": "cpd15914",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "4-hydroxybenzoyl ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Ac1PIM1",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylinositol mannoside (tuberculosis)",
            "BiGG: Ac1PIM1",
            "iGT196: Ac1PIM1",
            "iMEO21: Ac1PIM1",
            "iNJ661: Ac1PIM1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H124O19P",
        "id": "cpd15915",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1251.0,
        "name": "acyl phosphatidylinositol mannoside (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Ac1PIM2",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylinositol mannoside di-mannose (tuberculosis)",
            "BiGG: Ac1PIM2",
            "iGT196: Ac1PIM2",
            "iMEO21: Ac1PIM2",
            "iNJ661: Ac1PIM2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H134O24P",
        "id": "cpd15916",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1413.0,
        "name": "acyl phosphatidylinositol mannoside di-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Ac1PIM3",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylinositol mannoside tri-mannose (tuberculosis)",
            "BiGG: Ac1PIM3",
            "iGT196: Ac1PIM3",
            "iMEO21: Ac1PIM3",
            "iNJ661: Ac1PIM3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C78H144O29P",
        "id": "cpd15917",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1575.0,
        "name": "acyl phosphatidylinositol mannoside tri-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Ac1PIM4",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylinositol mannoside tetra-mannose (tuberculosis)",
            "BiGG: Ac1PIM4",
            "iGT196: Ac1PIM4",
            "iMEO21: Ac1PIM4",
            "iNJ661: Ac1PIM4"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C84H154O34P",
        "id": "cpd15918",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1737.0,
        "name": "acyl phosphatidylinositol mannoside tetra-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Ac2PIM2",
        "abstract_compound": null,
        "aliases": [
            "Name: di-acyl phosphatidylinositol mannoside di-mannose (tuberculosis)",
            "BiGG: Ac2PIM2",
            "iGT196: Ac2PIM2",
            "iMEO21: Ac2PIM2",
            "iNJ661: Ac2PIM2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C88H164O25P",
        "id": "cpd15919",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1651.0,
        "name": "di-acyl phosphatidylinositol mannoside di-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "PIM1",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylinositol mannoside (tuberculosis)",
            "BiGG: PIM1",
            "iGT196: PIM1",
            "iMEO21: PIM1",
            "iNJ661: PIM1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H94O18P",
        "id": "cpd15920",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.0,
        "name": "phosphatidylinositol mannoside (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "PIM2",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylinositol mannoside di-mannose (tuberculosis)",
            "BiGG: PIM2",
            "iGT196: PIM2",
            "iMEO21: PIM2",
            "iNJ661: PIM2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H104O23P",
        "id": "cpd15921",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1175.0,
        "name": "phosphatidylinositol mannoside di-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "PIM3",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylinositol mannoside tri-mannose (tuberculosis)",
            "BiGG: PIM3",
            "iGT196: PIM3",
            "iMEO21: PIM3",
            "iNJ661: PIM3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H114O28P",
        "id": "cpd15922",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1337.0,
        "name": "phosphatidylinositol mannoside tri-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "PIM4",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylinositol mannoside tetra-mannose (tuberculosis)",
            "BiGG: PIM4",
            "iGT196: PIM4",
            "iMEO21: PIM4",
            "iNJ661: PIM4"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H124O33P",
        "id": "cpd15923",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1499.0,
        "name": "phosphatidylinositol mannoside tetra-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "PIM5",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylinositol mannoside penta-mannose (tuberculosis)",
            "BiGG: PIM5",
            "iGT196: PIM5",
            "iMEO21: PIM5",
            "iNJ661: PIM5"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H134O38P",
        "id": "cpd15924",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1661.0,
        "name": "phosphatidylinositol mannoside penta-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "PIM6",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylinositol mannoside hexa-mannose (tuberculosis)",
            "BiGG: PIM6",
            "iGT196: PIM6",
            "iMEO21: PIM6",
            "iNJ661: PIM6"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C80H144O43P",
        "id": "cpd15925",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1823.0,
        "name": "phosphatidylinositol mannoside hexa-mannose (tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "acysbmn",
        "abstract_compound": null,
        "aliases": [
            "Name: acetyl-cystine-bimane",
            "BiGG: acysbmn",
            "iGT196: acysbmn",
            "iMEO21: acysbmn",
            "iNJ661: acysbmn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18N3O5S",
        "id": "cpd15926",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "acetyl-cystine-bimane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "agalfragund",
        "abstract_compound": null,
        "aliases": [
            "Name: arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb)",
            "BiGG: agalfragund",
            "iGT196: agalfragund",
            "iMEO21: agalfragund",
            "iNJ661: agalfragund"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C254H423NO171P2",
        "id": "cpd15927",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 6283.0,
        "name": "arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "arabinan",
        "abstract_compound": null,
        "aliases": [
            "Name: arabinan complex (Mtb)",
            "BiGG: arabinan",
            "iGT196: arabinan",
            "iMEO21: arabinan",
            "iNJ661: arabinan"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C684H1104O552",
        "id": "cpd15928",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 18144.0,
        "name": "arabinan complex (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "arabinanagalfragund",
        "abstract_compound": null,
        "aliases": [
            "Name: arabinan-arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb)",
            "BiGG: arabinanagalfragund",
            "iGT196: arabinanagalfragund",
            "iMEO21: arabinanagalfragund",
            "iNJ661: arabinanagalfragund"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C938H1525NO722P2",
        "id": "cpd15929",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 24409.0,
        "name": "arabinan-arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "arachACP",
        "abstract_compound": null,
        "aliases": [
            "Name: eicosanoyl-ACP",
            "BiGG: arachACP",
            "iGT196: arachACP",
            "iMEO21: arachACP",
            "iNJ661: arachACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H59N2O8PRS",
        "id": "cpd15930",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 651.0,
        "name": "eicosanoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "arachcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: arachidyl coenzyme A",
            "BiGG: arachcoa",
            "iGT196: arachcoa",
            "iMEO21: arachcoa",
            "iNJ661: arachcoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H70N7O17P3S",
        "id": "cpd15931",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1057.0,
        "name": "arachidyl coenzyme A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "arpp",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phosphoarabinose pyrophosphate",
            "BiGG: arpp",
            "iGT196: arpp",
            "iMEO21: arpp",
            "iNJ661: arpp"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10O14P3",
        "id": "cpd15932",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "5-phosphoarabinose pyrophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "bmn",
        "abstract_compound": null,
        "aliases": [
            "Name: bimane",
            "BiGG: bmn",
            "iGT196: bmn",
            "iMEO21: bmn",
            "iNJ661: bmn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N2O2",
        "id": "cpd15933",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "bimane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "bmnmsh",
        "abstract_compound": null,
        "aliases": [
            "Name: bimane conjugated mycothiol (mtb)",
            "BiGG: bmnmsh",
            "iGT196: bmnmsh",
            "iMEO21: bmnmsh",
            "iNJ661: bmnmsh"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H40N4O14S",
        "id": "cpd15934",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "bimane conjugated mycothiol (mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpc16c19g",
        "abstract_compound": null,
        "aliases": [
            "Name: cdp diacylglycerol (C16:0, C19:0)",
            "BiGG: cdpc16c19g",
            "iGT196: cdpc16c19g",
            "iMEO21: cdpc16c19g",
            "iNJ661: cdpc16c19g"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H85N3O15P2",
        "id": "cpd15935",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 993.0,
        "name": "cdp diacylglycerol (C16:0, C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpc19c19g",
        "abstract_compound": null,
        "aliases": [
            "Name: cdp diacylglycerol (C19:0, C19:0)",
            "BiGG: cdpc19c19g",
            "iGT196: cdpc19c19g",
            "iMEO21: cdpc19c19g",
            "iNJ661: cdpc19c19g"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H91N3O15P2",
        "id": "cpd15936",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1035.0,
        "name": "cdp diacylglycerol (C19:0, C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "chexccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: carboxy hexacosanoyl-CoA",
            "BiGG: chexccoa",
            "iGT196: chexccoa",
            "iMEO21: chexccoa",
            "iNJ661: chexccoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H82N7O19P3S",
        "id": "cpd15937",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1185.0,
        "name": "carboxy hexacosanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cigam",
        "abstract_compound": null,
        "aliases": [
            "Name: cys-1D-myo-inositol 2-deoxy-D-glucopyranoside",
            "BiGG: cigam",
            "iGT196: cigam",
            "iMEO21: cigam",
            "iNJ661: cigam"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29N2O11S",
        "id": "cpd15938",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 445.0,
        "name": "cys-1D-myo-inositol 2-deoxy-D-glucopyranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn160190",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (dihexadecanoyl, dimethylstearoyl)",
            "BiGG: clpn160190",
            "iGT196: clpn160190",
            "iMEO21: clpn160190",
            "iNJ661: clpn160190"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C79H152O17P2",
        "id": "cpd15939",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1434.0,
        "name": "cardiolipin (dihexadecanoyl, dimethylstearoyl)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cmcbtt",
        "abstract_compound": null,
        "aliases": [
            "Name: carboxymycobactin T (R=8 carbon, final carbon is carboxyl group); carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group",
            "BiGG: cmcbtt",
            "iGT196: cmcbtt",
            "iMEO21: cmcbtt",
            "iNJ661: cmcbtt"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H46N5O12",
        "id": "cpd15940",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "carboxymycobactin T (R=8 carbon, final carbon is carboxyl group)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "decd_tb",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E,E,E,E,E,E,Z,Z) decaprenyl phosphate",
            "BiGG: decd_tb",
            "iGT196: decd_tb",
            "iMEO21: decd_tb",
            "iNJ661: decd_tb"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H82O4P",
        "id": "cpd15941",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 777.0,
        "name": "(E,E,E,E,E,E,E,Z,Z) decaprenyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "decda_tb",
        "abstract_compound": null,
        "aliases": [
            "Name: decaprenyl-phosphoryl arabinose; decaprenyl-phosphoryl-beta-D-arabinofuranose; decaprenylphosphoryl-beta-D-arabinofuranose; trans,octacis-Decaprenylphospho-beta-D-arabinofuranose; trans,octacis-decaprenylphospho-beta-D-arabinofuranose",
            "BiGG: decda_tb",
            "KEGG: C20370",
            "MetaCyc: CPD-12042; CPD-14550",
            "iGT196: decda_tb",
            "iMEO21: decda_tb"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.49,
        "deltagerr": 5.27,
        "formula": "C55H90O8P",
        "id": "cpd15942",
        "inchikey": "YRIPSPRNAZBQAG-VFEJOPGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 909.0,
        "name": "decaprenylphosphoryl-beta-D-arabinofuranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.28;1:8:13.83;1:9:14.77;1:28:1.58",
        "pkb": "1:2:-4.40;1:6:-3.96;1:8:-3.68;1:9:-2.98",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decdman1p_tb",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E,E,E,E,E,E,Z,Z) decaprenyl mannose phosphate",
            "BiGG: decdman1p_tb",
            "iGT196: decdman1p_tb",
            "iMEO21: decdman1p_tb",
            "iNJ661: decdman1p_tb"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H92O9P",
        "id": "cpd15943",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 939.0,
        "name": "(E,E,E,E,E,E,E,Z,Z) decaprenyl mannose phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "decdpa_tb",
        "abstract_compound": null,
        "aliases": [
            "Name: decaprenylphosphoryl-beta-D-5-phosphoarabinofuranose",
            "BiGG: decdpa_tb",
            "iGT196: decdpa_tb",
            "iMEO21: decdpa_tb",
            "iNJ661: decdpa_tb"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H90O11P2",
        "id": "cpd15946",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "decaprenylphosphoryl-beta-D-5-phosphoarabinofuranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "decdpr_tb",
        "abstract_compound": null,
        "aliases": [
            "Name: DPPR; decaprenyl-phosphoryl-beta-D-5-phosphoribose; decaprenylphosphoryl-beta-D-5-phosphoribose; trans,octacis-Decaprenylphospho-beta-D-ribofuranose 5-phosphate; trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate",
            "BiGG: decdpr_tb",
            "KEGG: C20352",
            "MetaCyc: CPD-12039",
            "iGT196: decdpr_tb",
            "iMEO21: decdpr_tb"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -310.99,
        "deltagerr": 5.27,
        "formula": "C55H89O11P2",
        "id": "cpd15947",
        "inchikey": "NUWRQHMMPHBACN-VSQGLHABSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "decaprenylphosphoryl-beta-D-5-phosphoribose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.28;1:8:13.91;1:11:1.06;1:12:6.25;1:32:1.74",
        "pkb": "1:2:-4.40;1:6:-3.96;1:8:-3.68",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decdr_tb",
        "abstract_compound": null,
        "aliases": [
            "Name: decaprenylphosphoryl-beta-D-5-ribose",
            "BiGG: decdr_tb",
            "iGT196: decdr_tb",
            "iMEO21: decdr_tb",
            "iNJ661: decdr_tb"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H90O8P",
        "id": "cpd15948",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 909.0,
        "name": "decaprenylphosphoryl-beta-D-5-ribose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dmarach",
        "abstract_compound": null,
        "aliases": [
            "Name: di-methyl arachic acid",
            "BiGG: dmarach",
            "iGT196: dmarach",
            "iMEO21: dmarach",
            "iNJ661: dmarach"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H43O2",
        "id": "cpd15949",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "di-methyl arachic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dmbhn",
        "abstract_compound": null,
        "aliases": [
            "Name: di-methyl behenic acid",
            "BiGG: dmbhn",
            "iGT196: dmbhn",
            "iMEO21: dmbhn",
            "iNJ661: dmbhn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H47O2",
        "id": "cpd15950",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "di-methyl behenic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dmlgnc",
        "abstract_compound": null,
        "aliases": [
            "Name: dimethyl lignoceric acid",
            "BiGG: dmlgnc",
            "iGT196: dmlgnc",
            "iMEO21: dmlgnc",
            "iNJ661: dmlgnc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H51O2",
        "id": "cpd15951",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "dimethyl lignoceric acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fcmcbtt",
        "abstract_compound": null,
        "aliases": [
            "Name: iron(III) chelated carboxymycobactin T (R=8 carbon, final carbon is carboxyl group); iron-III--chelated-carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group",
            "BiGG: fcmcbtt",
            "iGT196: fcmcbtt",
            "iMEO21: fcmcbtt",
            "iNJ661: fcmcbtt"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H44N5O12",
        "id": "cpd15952",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "iron(III) chelated carboxymycobactin T (R=8 carbon, final carbon is carboxyl group)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fmcbtt",
        "abstract_compound": null,
        "aliases": [
            "Name: Iron(II) mycobactin T",
            "BiGG: fmcbtt",
            "iGT196: fmcbtt",
            "iMEO21: fmcbtt",
            "iNJ661: fmcbtt"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H71FeN5O10",
        "id": "cpd15953",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 873.0,
        "name": "Iron(II) mycobactin T",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "frrppdima",
        "abstract_compound": null,
        "aliases": [
            "Name: fucose rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb)",
            "BiGG: frrppdima",
            "iGT196: frrppdima",
            "iMEO21: frrppdima",
            "iNJ661: frrppdima"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C117H218O18",
        "id": "cpd15954",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1910.0,
        "name": "fucose rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "galfragund",
        "abstract_compound": null,
        "aliases": [
            "Name: galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb)",
            "BiGG: galfragund",
            "iGT196: galfragund",
            "iMEO21: galfragund",
            "iNJ661: galfragund"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C249H415NO167P2",
        "id": "cpd15955",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 6151.0,
        "name": "galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "harab-D",
        "abstract_compound": null,
        "aliases": [
            "Name: hexa arabinofuranoside",
            "BiGG: harab__D",
            "iGT196: harab-D",
            "iMEO21: harab_D",
            "iNJ661: harab-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O25",
        "id": "cpd15956",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 810.0,
        "name": "hexa arabinofuranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hmocta",
        "abstract_compound": null,
        "aliases": [
            "Name: hexa-methyl octacosanoate",
            "BiGG: hmocta",
            "iGT196: hmocta",
            "iMEO21: hmocta",
            "iNJ661: hmocta"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H67O2",
        "id": "cpd15957",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "hexa-methyl octacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hmtria",
        "abstract_compound": null,
        "aliases": [
            "Name: hexa-methyl triacontanoic acid (C30:0, plus 6 methyl branches)",
            "BiGG: hmtria",
            "iGT196: hmtria",
            "iMEO21: hmtria",
            "iNJ661: hmtria"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H71O2",
        "id": "cpd15958",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "hexa-methyl triacontanoic acid (C30:0, plus 6 methyl branches)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "homtta",
        "abstract_compound": null,
        "aliases": [
            "Name: 10 hydroxy octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons, 1 hydroxylated carbon)",
            "BiGG: homtta",
            "iGT196: homtta",
            "iMEO21: homtta",
            "iNJ661: homtta"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H83O3",
        "id": "cpd15959",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "10 hydroxy octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons, 1 hydroxylated carbon)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hpmdtria",
        "abstract_compound": null,
        "aliases": [
            "Name: hepta-methyl dotriacontanoic acid (7 methyl branches)",
            "BiGG: hpmdtria",
            "iGT196: hpmdtria",
            "iMEO21: hpmdtria",
            "iNJ661: hpmdtria"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H77O2",
        "id": "cpd15960",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "hepta-methyl dotriacontanoic acid (7 methyl branches)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hpmtria",
        "abstract_compound": null,
        "aliases": [
            "Name: hepta-methyl triacontanoic acid (C30:0, plus 7 methyl branches)",
            "BiGG: hpmtria",
            "iGT196: hpmtria",
            "iMEO21: hpmtria",
            "iNJ661: hpmtria"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H73O2",
        "id": "cpd15961",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 549.0,
        "name": "hepta-methyl triacontanoic acid (C30:0, plus 7 methyl branches)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "iacgam",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol 2-Acetamido-2-deoxy-D-glucopyranoside",
            "BiGG: iacgam",
            "iGT196: iacgam",
            "iMEO21: iacgam",
            "iNJ661: iacgam"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H25NO11",
        "id": "cpd15962",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "1D-myo-inositol 2-Acetamido-2-deoxy-D-glucopyranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "igam",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol 2-deoxy-D-glucopyranoside",
            "BiGG: igam",
            "iGT196: igam",
            "iMEO21: igam",
            "iNJ661: igam"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24NO10",
        "id": "cpd15963",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "1D-myo-inositol 2-deoxy-D-glucopyranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kmeroacidACP",
        "abstract_compound": null,
        "aliases": [
            "Name: keto meroacid ACP",
            "BiGG: kmeroacidACP",
            "iGT196: kmeroacidACP",
            "iNJ661: kmeroacidACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H132N2O8PS",
        "id": "cpd15964",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1179.0,
        "name": "keto meroacid ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kmeroacidcyc1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated keto-meroacid ACP (1 cyclopropane ring)",
            "BiGG: kmeroacidcyc1ACP",
            "iGT196: kmeroacidcyc1ACP",
            "iNJ661: kmeroacidcyc1ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H133N2O8PRS",
        "id": "cpd15965",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1193.0,
        "name": "cyclopropanated keto-meroacid ACP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kmeroacidcyc2ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated keto-meroacid ACP (2 cyclopropane rings)",
            "BiGG: kmeroacidcyc2ACP",
            "iGT196: kmeroacidcyc2ACP",
            "iNJ661: kmeroacidcyc2ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H135N2O8PRS",
        "id": "cpd15966",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1207.0,
        "name": "cyclopropanated keto-meroacid ACP (2 cyclopropane rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kmeroacidcyc2AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated keto-meroacid AMP (2 cyclopropane rings)",
            "BiGG: kmeroacidcyc2AMP",
            "iGT196: kmeroacidcyc2AMP",
            "iNJ661: kmeroacidcyc2AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H127N5O8P",
        "id": "cpd15967",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1196.0,
        "name": "cyclopropanated keto-meroacid AMP (2 cyclopropane rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kmycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: keto mycolate (2 cyclopropanated rings)",
            "BiGG: kmycolate",
            "iGT196: kmycolate",
            "iNJ661: kmycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H167O3",
        "id": "cpd15968",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1247.0,
        "name": "keto mycolate (2 cyclopropanated rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m1ocdca",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl octadecanoate",
            "BiGG: m1ocdca",
            "iGT196: m1ocdca",
            "iMEO21: m1ocdca",
            "iNJ661: m1ocdca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H37O2",
        "id": "cpd15969",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "methyl octadecanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "marach",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl arachidic acid",
            "BiGG: marach",
            "iGT196: marach",
            "iMEO21: marach",
            "iNJ661: marach"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H41O2",
        "id": "cpd15970",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "methyl arachidic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mbhn",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl behenic acid",
            "BiGG: mbhn",
            "iGT196: mbhn",
            "iMEO21: mbhn",
            "iNJ661: mbhn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H45O2",
        "id": "cpd15971",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "methyl behenic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mcbtt",
        "abstract_compound": null,
        "aliases": [
            "Name: mycobactin T",
            "BiGG: mcbtt",
            "MetaCyc: CPD-12068",
            "iGT196: mcbtt",
            "iMEO21: mcbtt",
            "iNJ661: mcbtt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -229.88,
        "deltagerr": 3.76,
        "formula": "C47H77N5O10",
        "id": "cpd15972",
        "inchikey": "WTCKJYQWPPSOES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 815.0,
        "name": "mycobactin T",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:48:13.00;1:49:11.89;1:53:10.36;1:59:8.63;1:60:8.02",
        "pkb": "1:50:0.36;1:53:-4.20;1:54:-2.15;1:59:-5.69;1:60:-5.74",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(c2ccccc2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meroacidACP",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha meroacid ACP",
            "BiGG: meroacidACP",
            "iGT196: meroacidACP",
            "iNJ661: meroacidACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H115N2O8PRS",
        "id": "cpd15973",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1067.0,
        "name": "alpha meroacid ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "meroacidcyc1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated alpha meroacid ACP (1 cyclopropane ring)",
            "BiGG: meroacidcyc1ACP",
            "iGT196: meroacidcyc1ACP",
            "iNJ661: meroacidcyc1ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H117N2O7PRS",
        "id": "cpd15974",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1065.0,
        "name": "cyclopropanated alpha meroacid ACP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "meroacidcyc2ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated alpha meroacid ACP (2 cyclopropane rings)",
            "BiGG: meroacidcyc2ACP",
            "iGT196: meroacidcyc2ACP",
            "iNJ661: meroacidcyc2ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C63H119N2O7PRS",
        "id": "cpd15975",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1079.0,
        "name": "cyclopropanated alpha meroacid ACP (2 cyclopropane rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "meroacidcyc2AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated alpha meroacid AMP (2 cyclopropane rings)",
            "BiGG: meroacidcyc2AMP",
            "iGT196: meroacidcyc2AMP",
            "iNJ661: meroacidcyc2AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H111N5O8P",
        "id": "cpd15976",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1084.0,
        "name": "cyclopropanated alpha meroacid AMP (2 cyclopropane rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mfrrppdima",
        "abstract_compound": null,
        "aliases": [
            "Name: phenolic glycolipid (Mtb)",
            "BiGG: mfrrppdima",
            "iGT196: mfrrppdima",
            "iMEO21: mfrrppdima",
            "iNJ661: mfrrppdima"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C121H226O18",
        "id": "cpd15977",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1966.0,
        "name": "phenolic glycolipid (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mharab-D",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose capped hexa arabinofuranoside",
            "BiGG: mharab__D",
            "iGT196: mharab-D",
            "iMEO21: mharab_D",
            "iNJ661: mharab-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H80O40",
        "id": "cpd15978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1296.0,
        "name": "mannose capped hexa arabinofuranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mkmeroacidACP",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl hydroxy keto meroacid ACP (1 cyclopropane ring)",
            "BiGG: mkmeroacidACP",
            "iGT196: mkmeroacidACP",
            "iNJ661: mkmeroacidACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H135N2O9PRS",
        "id": "cpd15979",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1211.0,
        "name": "methyl hydroxy keto meroacid ACP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mkmeroacidcyc1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated methyl hydroxy keto meroacid ACP (1 cyclopropane ring)",
            "BiGG: mkmeroacidcyc1ACP",
            "iGT196: mkmeroacidcyc1ACP",
            "iNJ661: mkmeroacidcyc1ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H137N2O9PRS",
        "id": "cpd15980",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1225.0,
        "name": "cyclopropanated methyl hydroxy keto meroacid ACP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mkmeroacidcyc1AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated methyl hydroxy keto meroacid AMP (1 cyclopropane ring)",
            "BiGG: mkmeroacidcyc1AMP",
            "iGT196: mkmeroacidcyc1AMP",
            "iNJ661: mkmeroacidcyc1AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H129N5O9P",
        "id": "cpd15981",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1214.0,
        "name": "cyclopropanated methyl hydroxy keto meroacid AMP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mkmycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: keto mycolate (1 cyclopropanated rings)",
            "BiGG: mkmycolate",
            "iGT196: mkmycolate",
            "iNJ661: mkmycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H168O4",
        "id": "cpd15982",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1264.0,
        "name": "keto mycolate (1 cyclopropanated rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmeroacidACP",
        "abstract_compound": null,
        "aliases": [
            "Name: methoxy meroacid ACP",
            "BiGG: mmeroacidACP",
            "iGT196: mmeroacidACP",
            "iNJ661: mmeroacidACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C67H127N2O8PRS",
        "id": "cpd15983",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1151.0,
        "name": "methoxy meroacid ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmeroacidcyc1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated methoxy-meroacid ACP (1 cyclopropane ring)",
            "BiGG: mmeroacidcyc1ACP",
            "iGT196: mmeroacidcyc1ACP",
            "iNJ661: mmeroacidcyc1ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H129N2O8PRS",
        "id": "cpd15984",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1165.0,
        "name": "cyclopropanated methoxy-meroacid ACP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmeroacidcyc2ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated methoxy-meroacid ACP (2 cyclopropane rings)",
            "BiGG: mmeroacidcyc2ACP",
            "iGT196: mmeroacidcyc2ACP",
            "iNJ661: mmeroacidcyc2ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H131N2O8PRS",
        "id": "cpd15985",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1179.0,
        "name": "cyclopropanated methoxy-meroacid ACP (2 cyclopropane rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmeroacidcyc2AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated methoxy-meroacid AMP (2 cyclopropane rings)",
            "BiGG: mmeroacidcyc2AMP",
            "iGT196: mmeroacidcyc2AMP",
            "iNJ661: mmeroacidcyc2AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H123N5O8P",
        "id": "cpd15986",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1168.0,
        "name": "cyclopropanated methoxy-meroacid AMP (2 cyclopropane rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmmeroacidACP",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl hydroxy methoxy meroacid ACP",
            "BiGG: mmmeroacidACP",
            "iGT196: mmmeroacidACP",
            "iNJ661: mmmeroacidACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H131N2O9PRS",
        "id": "cpd15987",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1183.0,
        "name": "methyl hydroxy methoxy meroacid ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmmeroacidcyc1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated methyl hydroxy methoxy meroacid ACP (1 cyclopropane ring)",
            "BiGG: mmmeroacidcyc1ACP",
            "iGT196: mmmeroacidcyc1ACP",
            "iNJ661: mmmeroacidcyc1ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H133N2O9PRS",
        "id": "cpd15988",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1197.0,
        "name": "cyclopropanated methyl hydroxy methoxy meroacid ACP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmmeroacidcyc1AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropanated methyl hydroxy methoxy meroacid AMP (1 cyclopropane ring)",
            "BiGG: mmmeroacidcyc1AMP",
            "iGT196: mmmeroacidcyc1AMP",
            "iNJ661: mmmeroacidcyc1AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H125N5O9P",
        "id": "cpd15989",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1186.0,
        "name": "cyclopropanated methyl hydroxy methoxy meroacid AMP (1 cyclopropane ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmmycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: methoxy mycolate (1 cyclopropanated ring)",
            "BiGG: mmmycolate",
            "iGT196: mmmycolate",
            "iNJ661: mmmycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C84H165O4",
        "id": "cpd15990",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1237.0,
        "name": "methoxy mycolate (1 cyclopropanated ring)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: methoxy mycolate (2 cyclopropanated rings)",
            "BiGG: mmycolate",
            "iGT196: mmycolate",
            "iNJ661: mmycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C84H163O3",
        "id": "cpd15991",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1219.0,
        "name": "methoxy mycolate (2 cyclopropanated rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mocdca",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-methylstearic acid",
            "BiGG: mocdca",
            "iGT196: mocdca",
            "iMEO21: mocdca",
            "iNJ661: mocdca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H37O2",
        "id": "cpd15992",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "10-methylstearic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "motre",
        "abstract_compound": null,
        "aliases": [
            "Name: maltooligosyltrehalose",
            "BiGG: motre",
            "iGT196: motre",
            "iMEO21: motre",
            "iNJ661: motre"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H72O36",
        "id": "cpd15993",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1152.0,
        "name": "maltooligosyltrehalose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mql6",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-6; Menaquinol 6; Menaquinol6; menaquinol(6); menaquinol-6",
            "BiGG: mql6",
            "CornCyc: CPD-12124",
            "MetaCyc: CPD-12124",
            "iGT196: mql6",
            "iIT341: mql6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 672.78,
        "deltagerr": 4.07,
        "formula": "C41H58O2",
        "id": "cpd15994",
        "inchikey": "ZVENTDGZQVBWNA-RCIYGOBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Menaquinol6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:11.30;1:43:9.38",
        "pkb": "1:42:-6.00;1:43:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mqn6",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-6; Menaquinone 6; Menaquinone6; menaquinone(6); menaquinone-6",
            "BiGG: mqn6",
            "MetaCyc: CPD-9724",
            "iGT196: mqn6",
            "iIT341: mqn6",
            "iMEO21: mqn6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 663.5,
        "deltagerr": 4.23,
        "formula": "C41H56O2",
        "id": "cpd15995",
        "inchikey": "PFRQBZFETXBLTP-RCIYGOBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "Menaquinone6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:42:-7.22;1:43:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "msh",
        "abstract_compound": null,
        "aliases": [
            "Name: mycothiol (reduced)",
            "BiGG: msh",
            "iGT196: msh",
            "iMEO21: msh",
            "iNJ661: msh"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H30N2O12S",
        "id": "cpd15996",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "mycothiol (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mshfald",
        "abstract_compound": null,
        "aliases": [
            "Name: mycothiol conjugated methanol",
            "BiGG: mshfald",
            "iGT196: mshfald",
            "iMEO21: mshfald",
            "iNJ661: mshfald"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32N2O13S",
        "id": "cpd15997",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "mycothiol conjugated methanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mshfaldox",
        "abstract_compound": null,
        "aliases": [
            "Name: mycothiol conjugated aldehyde",
            "BiGG: mshfaldox",
            "iGT196: mshfaldox",
            "iMEO21: mshfaldox",
            "iNJ661: mshfaldox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30N2O13S",
        "id": "cpd15998",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "mycothiol conjugated aldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mssg",
        "abstract_compound": null,
        "aliases": [
            "Name: mycothiol (oxidized - dimer)",
            "BiGG: mssg",
            "iGT196: mssg",
            "iMEO21: mssg",
            "iNJ661: mssg"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H58N4O24S",
        "id": "cpd15999",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 938.0,
        "name": "mycothiol (oxidized - dimer)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mstrACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 10methyl stearyoyl-ACP",
            "BiGG: mstrACP",
            "iGT196: mstrACP",
            "iMEO21: mstrACP",
            "iNJ661: mstrACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H57N2O8PRS",
        "id": "cpd16000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.0,
        "name": "10methyl stearyoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: mycolate (2 cyclopropanated rings)",
            "BiGG: mycolate",
            "iGT196: mycolate",
            "iNJ661: mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C78H151O3",
        "id": "cpd16001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1135.0,
        "name": "mycolate (2 cyclopropanated rings)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "omdtria",
        "abstract_compound": null,
        "aliases": [
            "Name: octa-methyl dotriacontanoic acid (C32:0 with 7 methyl branches)",
            "BiGG: omdtria",
            "iGT196: omdtria",
            "iMEO21: omdtria",
            "iNJ661: omdtria"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H79O2",
        "id": "cpd16002",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 591.0,
        "name": "octa-methyl dotriacontanoic acid (C32:0 with 7 methyl branches)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "omtta",
        "abstract_compound": null,
        "aliases": [
            "Name: octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons)",
            "BiGG: omtta",
            "iGT196: omtta",
            "iMEO21: omtta",
            "iNJ661: omtta"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H83O2",
        "id": "cpd16003",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 619.0,
        "name": "octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa190190",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-sn-glycerol 3-phosphate; 1-2-sn-glycerol-3-phosphate-C19-C19",
            "BiGG: pa160190; pa190190",
            "iGT196: pa190190",
            "iMEO21: pa190190",
            "iNJ661: pa190190"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H74O8P",
        "id": "cpd16004",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 689.0,
        "name": "1,2-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pat",
        "abstract_compound": null,
        "aliases": [
            "Name: penta-acyl trehalose",
            "BiGG: pat",
            "iGT196: pat",
            "iMEO21: pat",
            "iNJ661: pat"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C138H264O16",
        "id": "cpd16006",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2176.0,
        "name": "penta-acyl trehalose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pdima",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiocerol dimycocerosate A (Mtb)",
            "BiGG: pdima",
            "iGT196: pdima",
            "iMEO21: pdima",
            "iNJ661: pdima"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C96H190O5",
        "id": "cpd16007",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1422.0,
        "name": "phthiocerol dimycocerosate A (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "peptido_TB2",
        "abstract_compound": null,
        "aliases": [
            "Name: peptidoglycan subunit (for Mycobacterium tuberculosis); peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB2",
            "BiGG: peptido_TB2",
            "iGT196: peptido_TB2",
            "iMEO21: peptido_TB2",
            "iNJ661: peptido_TB2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H63N8O19",
        "id": "cpd16008",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.0,
        "name": "peptidoglycan subunit (for Mycobacterium tuberculosis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg160190",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (hexadecanoyl, methylstearoyl)",
            "BiGG: pg160190",
            "iGT196: pg160190",
            "iMEO21: pg160190",
            "iNJ661: pg160190"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H80O10P",
        "id": "cpd16009",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 763.0,
        "name": "Phosphatidylglycerol (hexadecanoyl, methylstearoyl)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg190",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (dimethylstearoyl, C19:0)",
            "BiGG: pg190",
            "iGT196: pg190",
            "iMEO21: pg190",
            "iNJ661: pg190"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H86O10P",
        "id": "cpd16010",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 805.0,
        "name": "Phosphatidylglycerol (dimethylstearoyl, C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp160190",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (hexadecanoyl, tuberculostearoyl, C16:0, C19:0)",
            "BiGG: pgp160190",
            "iGT196: pgp160190",
            "iMEO21: pgp160190",
            "iNJ661: pgp160190"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H80O13P2",
        "id": "cpd16011",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 842.0,
        "name": "Phosphatidylglycerophosphate (hexadecanoyl, tuberculostearoyl, C16:0, C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp190",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (dituberculostearoyl, C19:0)",
            "BiGG: pgp190",
            "iGT196: pgp190",
            "iMEO21: pgp190",
            "iNJ661: pgp190"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H86O13P2",
        "id": "cpd16012",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "Phosphatidylglycerophosphate (dituberculostearoyl, C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phdca",
        "abstract_compound": null,
        "aliases": [
            "Name: phenol palmitic acid",
            "BiGG: phdca",
            "iGT196: phdca",
            "iMEO21: phdca",
            "iNJ661: phdca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H37O3",
        "id": "cpd16013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "phenol palmitic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phdcaACP",
        "abstract_compound": null,
        "aliases": [
            "Name: phenol palmitic acid ACP",
            "BiGG: phdcaACP",
            "iGT196: phdcaACP",
            "iMEO21: phdcaACP",
            "iNJ661: phdcaACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H57N2O9PRS",
        "id": "cpd16014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 701.0,
        "name": "phenol palmitic acid ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phdcacoa",
        "abstract_compound": null,
        "aliases": [
            "Name: phenol palmitic coenzyme A",
            "BiGG: phdcacoa",
            "iGT196: phdcacoa",
            "iMEO21: phdcacoa",
            "iNJ661: phdcacoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H69N7O18P3S",
        "id": "cpd16015",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1108.0,
        "name": "phenol palmitic coenzyme A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phthcl",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiocol (oxidized)",
            "BiGG: phthcl",
            "iGT196: phthcl",
            "iMEO21: phthcl",
            "iNJ661: phthcl"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H7O3",
        "id": "cpd16016",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "phthiocol (oxidized)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phthclh2",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiocol (reduced)",
            "BiGG: phthclh2",
            "iGT196: phthclh2",
            "iMEO21: phthclh2",
            "iNJ661: phthclh2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10O3",
        "id": "cpd16017",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "phthiocol (reduced)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phthdl",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiodolone",
            "BiGG: phthdl",
            "iGT196: phthdl",
            "iMEO21: phthdl",
            "iNJ661: phthdl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H62O3",
        "id": "cpd16018",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "phthiodolone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phthiocerol",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiocerol A",
            "BiGG: phthiocerol",
            "iGT196: phthiocerol",
            "iMEO21: phthiocerol",
            "iNJ661: phthiocerol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H66O3",
        "id": "cpd16019",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "phthiocerol A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pmhexc",
        "abstract_compound": null,
        "aliases": [
            "Name: penta-methyl hexacosanoate",
            "BiGG: pmhexc",
            "iGT196: pmhexc",
            "iMEO21: pmhexc",
            "iNJ661: pmhexc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H61O2",
        "id": "cpd16020",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "penta-methyl hexacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pmocta",
        "abstract_compound": null,
        "aliases": [
            "Name: penta-methyl octacosanoate",
            "BiGG: pmocta",
            "iGT196: pmocta",
            "iMEO21: pmocta",
            "iNJ661: pmocta"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H65O2",
        "id": "cpd16021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.0,
        "name": "penta-methyl octacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ppdima",
        "abstract_compound": null,
        "aliases": [
            "Name: phenol phthiocerol dimycocerosate (Mtb)",
            "BiGG: ppdima",
            "iGT196: ppdima",
            "iMEO21: ppdima",
            "iNJ661: ppdima"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C99H188O6",
        "id": "cpd16022",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1472.0,
        "name": "phenol phthiocerol dimycocerosate (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pphthdl",
        "abstract_compound": null,
        "aliases": [
            "Name: phenolic phthiodiolone",
            "BiGG: pphthdl",
            "iGT196: pphthdl",
            "iMEO21: pphthdl",
            "iNJ661: pphthdl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H60O4",
        "id": "cpd16023",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "phenolic phthiodiolone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pphthiocerol",
        "abstract_compound": null,
        "aliases": [
            "Name: phenolphtiocerol",
            "BiGG: pphthiocerol",
            "iGT196: pphthiocerol",
            "iMEO21: pphthiocerol",
            "iNJ661: pphthiocerol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H64O4",
        "id": "cpd16024",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "phenolphtiocerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "prephth",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiocerol precursor",
            "BiGG: prephth",
            "iGT196: prephth",
            "iMEO21: prephth",
            "iNJ661: prephth"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H61O5",
        "id": "cpd16025",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "phthiocerol precursor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "prephthACP",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiocerol precursor bound ACP",
            "BiGG: prephthACP",
            "iGT196: prephthACP",
            "iMEO21: prephthACP",
            "iNJ661: prephthACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H81N2O11PRS",
        "id": "cpd16026",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 865.0,
        "name": "phthiocerol precursor bound ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "prephthcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: phthiocerol precursor bound coenzyme A",
            "BiGG: prephthcoa",
            "iGT196: prephthcoa",
            "iMEO21: prephthcoa",
            "iNJ661: prephthcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H93N7O20P3S",
        "id": "cpd16027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1272.0,
        "name": "phthiocerol precursor bound coenzyme A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "prepphth",
        "abstract_compound": null,
        "aliases": [
            "Name: phenolic phthiocerol precursor",
            "BiGG: prepphth",
            "iGT196: prepphth",
            "iMEO21: prepphth",
            "iNJ661: prepphth"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H59O6",
        "id": "cpd16028",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "phenolic phthiocerol precursor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "prepphthACP",
        "abstract_compound": null,
        "aliases": [
            "Name: phenolic phthiocerol precursor bound ACP",
            "BiGG: prepphthACP",
            "iGT196: prepphthACP",
            "iMEO21: prepphthACP",
            "iNJ661: prepphthACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H79N2O12PRS",
        "id": "cpd16029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "phenolic phthiocerol precursor bound ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ptd1ino160190",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidyl 1D myo inositol (C16:0, C19:0)",
            "BiGG: ptd1ino160190",
            "iGT196: ptd1ino160190",
            "iMEO21: ptd1ino160190",
            "iNJ661: ptd1ino160190"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H84O13P",
        "id": "cpd16030",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 851.0,
        "name": "phosphatidyl 1D myo inositol (C16:0, C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "rmyc",
        "abstract_compound": null,
        "aliases": [
            "Name: mycolate compounds (all)",
            "BiGG: rmyc",
            "iGT196: rmyc",
            "iMEO21: rmyc",
            "iNJ661: rmyc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CMRY",
        "id": "cpd16031",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "mycolate compounds (all)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "rppdima",
        "abstract_compound": null,
        "aliases": [
            "Name: rhamnose phenol phthiocerol dimycocerosate (Mtb)",
            "BiGG: rppdima",
            "iGT196: rppdima",
            "iMEO21: rppdima",
            "iNJ661: rppdima"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C105H198O10",
        "id": "cpd16032",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1618.0,
        "name": "rhamnose phenol phthiocerol dimycocerosate (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "rrppdima",
        "abstract_compound": null,
        "aliases": [
            "Name: rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb)",
            "BiGG: rrppdima",
            "iGT196: rrppdima",
            "iMEO21: rrppdima",
            "iNJ661: rrppdima"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C111H208O14",
        "id": "cpd16033",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1764.0,
        "name": "rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "scl2",
        "abstract_compound": null,
        "aliases": [
            "Name: sirohydrochlorin 2",
            "BiGG: scl2",
            "iGT196: scl2",
            "iMEO21: scl2",
            "iNJ661: scl2"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H38N4O16",
        "id": "cpd16034",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "sirohydrochlorin 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "sl1",
        "abstract_compound": null,
        "aliases": [
            "Name: sulfonated tetra-acyl trehalose",
            "BiGG: sl1",
            "iGT196: sl1",
            "iMEO21: sl1",
            "iNJ661: sl1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C149H287O18S",
        "id": "cpd16035",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2395.0,
        "name": "sulfonated tetra-acyl trehalose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tamhexc",
        "abstract_compound": null,
        "aliases": [
            "Name: tetra-methyl hexacosanoate",
            "BiGG: tamhexc",
            "iGT196: tamhexc",
            "iMEO21: tamhexc",
            "iNJ661: tamhexc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H59O2",
        "id": "cpd16036",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "tetra-methyl hexacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmlgnc",
        "abstract_compound": null,
        "aliases": [
            "Name: tetra-methyl-lignoceric-acid; tri-methyl lignoceric acid",
            "BiGG: tamlgnc; tmlgnc",
            "iGT196: tamlgnc",
            "iMEO21: tamlgnc",
            "iNJ661: tamlgnc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H55O2",
        "id": "cpd16037",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.0,
        "name": "tri-methyl lignoceric acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tamocta",
        "abstract_compound": null,
        "aliases": [
            "Name: tetra-methyl octacosanoate",
            "BiGG: tamocta",
            "iGT196: tamocta",
            "iMEO21: tamocta",
            "iNJ661: tamocta"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H63O2",
        "id": "cpd16038",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "tetra-methyl octacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tarab-D",
        "abstract_compound": null,
        "aliases": [
            "Name: tetra-arabinofuranoside",
            "BiGG: tarab__D",
            "iGT196: tarab-D",
            "iMEO21: tarab_D",
            "iNJ661: tarab-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34O17",
        "id": "cpd16039",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "tetra-arabinofuranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tat",
        "abstract_compound": null,
        "aliases": [
            "Name: tetra-acyl trehalose",
            "BiGG: tat",
            "iGT196: tat",
            "iMEO21: tat",
            "iNJ661: tat"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C149H288O15",
        "id": "cpd16040",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2316.0,
        "name": "tetra-acyl trehalose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tdm4",
        "abstract_compound": null,
        "aliases": [
            "Name: trehalose dimycolate (alpha mycolate + methoxymycolate); trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm4",
            "BiGG: tdm4",
            "iGT196: tdm4",
            "iMEO21: tdm4",
            "iNJ661: tdm4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C174H336O16",
        "id": "cpd16041",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2680.0,
        "name": "trehalose dimycolate (alpha mycolate+methoxymycolate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tdm3",
        "abstract_compound": null,
        "aliases": [
            "Name: trehalose dimycolate (alpha mycolate + ketomycolate); trehalose-dimycolate--alpha-mycolate--ketomycolate-tdm3",
            "BiGG: tdm3",
            "iGT196: tdm3",
            "iMEO21: tdm3",
            "iNJ661: tdm3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C176H338O16",
        "id": "cpd16042",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2706.0,
        "name": "trehalose dimycolate (alpha mycolate+ketomycolate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmbhn",
        "abstract_compound": null,
        "aliases": [
            "Name: tri-methyl behenic acid",
            "BiGG: tmbhn",
            "iGT196: tmbhn",
            "iMEO21: tmbhn",
            "iNJ661: tmbhn"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H49O2",
        "id": "cpd16043",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "tri-methyl behenic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha1",
        "abstract_compound": null,
        "aliases": [
            "Name: tetramycolyl hexaarabinoside (tdm1 + tdm2 +tre) (Mtb); tetramycolyl-hexaarabinoside--tdm1--tdm2-tre---Mtb",
            "BiGG: tmha1",
            "iGT196: tmha1",
            "iMEO21: tmha1",
            "iNJ661: tmha1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C360H684O40",
        "id": "cpd16044",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5644.0,
        "name": "tetramycolyl hexaarabinoside (tdm1+tdm2+tre) (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha2",
        "abstract_compound": null,
        "aliases": [
            "Name: tetramycolyl hexaarabinoside (tdm1 + tdm3 + tre) (Mtb); tetramycolyl-hexaarabinoside--tdm1--tdm3--tre---Mtb",
            "BiGG: tmha2",
            "iGT196: tmha2",
            "iMEO21: tmha2",
            "iNJ661: tmha2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C362H688O40",
        "id": "cpd16045",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5672.0,
        "name": "tetramycolyl hexaarabinoside (tdm1+tdm3+tre) (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha3",
        "abstract_compound": null,
        "aliases": [
            "Name: tetramycolyl hexaarabinoside (tdm1 + tdm4 + tre) (Mtb); tetramycolyl-hexaarabinoside--tdm1--tdm4--tre---Mtb",
            "BiGG: tmha3",
            "iGT196: tmha3",
            "iMEO21: tmha3",
            "iNJ661: tmha3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C362H686O39",
        "id": "cpd16046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5654.0,
        "name": "tetramycolyl hexaarabinoside (tdm1+tdm4+tre) (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha4",
        "abstract_compound": null,
        "aliases": [
            "Name: tetramycolyl hexaarabinoside (tdm2 + tdm3 + tre) (Mtb); tetramycolyl-hexaarabinoside--tdm2--tdm3--tre---Mtb",
            "BiGG: tmha4",
            "iGT196: tmha4",
            "iMEO21: tmha4",
            "iNJ661: tmha4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C362H690O41",
        "id": "cpd16047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5690.0,
        "name": "tetramycolyl hexaarabinoside (tdm2+tdm3+tre) (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha5",
        "abstract_compound": null,
        "aliases": [
            "Name: tetramycolyl hexaarabinoside (tdm2 + tdm4 + tre) (Mtb); tetramycolyl-hexaarabinoside--tdm2--tdm4--tre---Mtb",
            "BiGG: tmha5",
            "iGT196: tmha5",
            "iMEO21: tmha5",
            "iNJ661: tmha5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C362H688O40",
        "id": "cpd16048",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5672.0,
        "name": "tetramycolyl hexaarabinoside (tdm2+tdm4+tre) (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha6",
        "abstract_compound": null,
        "aliases": [
            "Name: tetramycolyl hexaarabinoside (tdm3 + tdm4 + tre) (Mtb); tetramycolyl-hexaarabinoside--tdm3--tdm4--tre---Mtb",
            "BiGG: tmha6",
            "iGT196: tmha6",
            "iMEO21: tmha6",
            "iNJ661: tmha6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C364H692O40",
        "id": "cpd16049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5700.0,
        "name": "tetramycolyl hexaarabinoside (tdm3+tdm4+tre) (Mtb)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmhexc",
        "abstract_compound": null,
        "aliases": [
            "Name: tri-methyl hexacosanoate",
            "BiGG: tmhexc",
            "iGT196: tmhexc",
            "iMEO21: tmhexc",
            "iNJ661: tmhexc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H57O2",
        "id": "cpd16050",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "tri-methyl hexacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tres",
        "abstract_compound": null,
        "aliases": [
            "Name: trehalose 2 sulfate",
            "BiGG: tres",
            "iGT196: tres",
            "iMEO21: tres",
            "iNJ661: tres"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O14S",
        "id": "cpd16051",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "trehalose 2 sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "triat",
        "abstract_compound": null,
        "aliases": [
            "Name: tri-acyl trehalose",
            "BiGG: triat",
            "iGT196: triat",
            "iMEO21: triat",
            "iNJ661: triat"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C75H142O14",
        "id": "cpd16052",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1266.0,
        "name": "tri-acyl trehalose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ugagmda",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-glycolylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala",
            "BiGG: ugagmda",
            "iGT196: ugagmda",
            "iMEO21: ugagmda",
            "iNJ661: ugagmda"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H152N8O29P2",
        "id": "cpd16053",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1930.0,
        "name": "Undecaprenyl-diphospho-N-glycolylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ugggmda",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl-diphospho-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
            "BiGG: ugggmda",
            "iGT196: ugggmda",
            "iMEO21: ugggmda",
            "iNJ661: ugggmda"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C87H139N7O24P2",
        "id": "cpd16054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1727.0,
        "name": "Undecaprenyl-diphospho-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "uggmd",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-glycolylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate",
            "BiGG: uggmd; ugmd",
            "iGT196: uggmd",
            "iMEO21: uggmd",
            "iNJ661: uggmd"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H51N7O27P2",
        "id": "cpd16055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1063.0,
        "name": "UDP-N-glycolylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "uggmda",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
            "BiGG: uggmda; ugmda",
            "iGT196: uggmda",
            "iMEO21: uggmda",
            "iNJ661: uggmda"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H61N9O29P2",
        "id": "cpd16056",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1205.0,
        "name": "UDP-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ugma",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-glycolylmuramoyl-L-alanine",
            "BiGG: ugma",
            "iGT196: ugma",
            "iMEO21: ugma",
            "iNJ661: ugma"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28N3O20P2",
        "id": "cpd16057",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.0,
        "name": "UDP-N-glycolylmuramoyl-L-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ugmag",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-glycolylmuramoyl-L-alanyl-D-glutamate",
            "BiGG: ugmag",
            "iGT196: ugmag",
            "iMEO21: ugmag",
            "iNJ661: ugmag"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H39N5O24P2",
        "id": "cpd16058",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.0,
        "name": "UDP-N-glycolylmuramoyl-L-alanyl-D-glutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ugmr",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-glycolylmuramate",
            "BiGG: ugmr",
            "iGT196: ugmr",
            "iMEO21: ugmr",
            "iNJ661: ugmr"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28N3O20P2",
        "id": "cpd16059",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.0,
        "name": "UDP-N-glycolylmuramate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Daicylglycerol (Saureus)",
            "BiGG: 12dgr_SA",
            "iSB619: 12dgr_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16060",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "1,2-Daicylglycerol (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3AStmyn",
        "abstract_compound": null,
        "aliases": [
            "Name: 3\"-Adenylylstreptomycin",
            "BiGG: 3AStmyn",
            "iSB619: 3AStmyn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16061",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3\"-Adenylylstreptomycin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Cit-Mg",
        "abstract_compound": null,
        "aliases": [
            "Name: Citrate-Mg",
            "BiGG: Cit_Mg",
            "iSB619: Cit-Mg"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5MgO7",
        "id": "cpd16062",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Citrate-Mg",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "DGDG_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglucosyl Diglyceride (SA)",
            "BiGG: DGDG_SA",
            "iSB619: DGDG_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16063",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Diglucosyl Diglyceride (SA)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "SA_FREE_FA",
        "abstract_compound": null,
        "aliases": [
            "Name: SA Free Fatty Acids",
            "BiGG: SA_FREE_FA",
            "iSB619: SA_FREE_FA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "SA Free Fatty Acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ahdt_#1",
        "abstract_compound": null,
        "aliases": [
            "Name: [deleted 38182 02:22-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate",
            "iSB619: ahdt_#1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[deleted 38182 02:22-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdag_EC",
        "abstract_compound": null,
        "aliases": [
            "Name: CDPdiacylglycerol (E coli)",
            "BiGG: cdpdag_EC",
            "iSB619: cdpdag_EC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CDPdiacylglycerol (E coli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdag_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: CDPdiacylglycerol (Saureus)",
            "BiGG: cdpdag_SA",
            "iSB619: cdpdag_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "CDPdiacylglycerol (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "clpn_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cardiolipin (Saureus)",
            "BiGG: clpn_SA",
            "iSB619: clpn_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Cardiolipin (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dgdcg_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglucosyl-diacylglycerol (SA)",
            "BiGG: dgdcg_SA",
            "iSB619: dgdcg_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16069",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Diglucosyl-diacylglycerol (SA)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dgdcg_SA2",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglucosyl-diacylglycerol (SA) 2",
            "BiGG: dgdcg_SA2",
            "iSB619: dgdcg_SA2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16070",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Diglucosyl-diacylglycerol (SA) 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa19a",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty Acid (Anteiso-C19:0)",
            "BiGG: fa19a",
            "iSB619: fa19a"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16071",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fatty Acid (Anteiso-C19:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa20n",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty Acid (C20:0)",
            "BiGG: fa20n",
            "iSB619: fa20n"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Fatty Acid (C20:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "glcp_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucosyl Phosphoglycerol (SA)",
            "BiGG: glcp_SA",
            "iSB619: glcp_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16073",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glucosyl Phosphoglycerol (SA)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gtca1",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=25), unlinked,",
            "BiGG: gtca1; gtca2; gtca3",
            "iSB619: gtca1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "glycerol teichoic acid (n=25), unlinked,",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gtca2",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=25), unlinked, unsubstituted",
            "BiGG: gtca1; gtca2; gtca3",
            "iSB619: gtca2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16075",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "glycerol teichoic acid (n=25), unlinked, unsubstituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gtca3",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol teichoic acid (n=25), unlinked, D-ala substituted",
            "BiGG: gtca1; gtca2; gtca3",
            "iSB619: gtca3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16076",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "glycerol teichoic acid (n=25), unlinked, D-ala substituted",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "nal2a6o",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-2-amino-6-oxopimelate reduced",
            "BiGG: nal2a6o",
            "iSB619: nal2a6o"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16079",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acetyl-L-2-amino-6-oxopimelate reduced",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidate (Saureus)",
            "BiGG: pa_SA",
            "iSB619: pa_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "phosphatidate (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pala_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylananine_SA",
            "BiGG: pala_SA",
            "iSB619: pala_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylananine_SA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pala_SA2",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylalanine_SA2",
            "BiGG: pala_SA2",
            "iSB619: pala_SA2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16082",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylalanine_SA2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylethanolamine (Saureus)",
            "BiGG: pe_EC; pe_HP; pe_SA; pe_SC; pe_hs",
            "iSB619: pe_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16083",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylethanolamine (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol Hp specific; PhosphatidylglycerolHpspecific",
            "BiGG: pg_HP",
            "iIT341: pg_HP",
            "iSB619: pg_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "PhosphatidylglycerolHpspecific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pg_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (Saureus)",
            "BiGG: pg_SA",
            "iSB619: pg_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16085",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylglycerol (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgly_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycine_SA",
            "BiGG: pgly_SA",
            "iSB619: pgly_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16086",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylglycine_SA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgly_SA2",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycine_SA2",
            "BiGG: pgly_SA2",
            "iSB619: pgly_SA2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16087",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylglycine_SA2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (Saureus)",
            "BiGG: pgp_SA",
            "iSB619: pgp_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylglycerophosphate (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pleu_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylleucine_SA",
            "BiGG: pleu_SA",
            "iSB619: pleu_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16089",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylleucine_SA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pleu_SA2",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylleucine_SA2",
            "BiGG: pleu_SA2",
            "iSB619: pleu_SA2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16090",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidylleucine_SA2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "plys_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidyllysine_SA",
            "BiGG: plys_SA",
            "iSB619: plys_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16091",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidyllysine_SA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "plys_SA2",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidyllysine_SA2",
            "BiGG: plys_SA2",
            "iSB619: plys_SA2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16092",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Phosphatidyllysine_SA2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps_SA",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (Saureus)",
            "BiGG: ps_EC; ps_HP; ps_SA; ps_SC; ps_hs",
            "iSB619: ps_SA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16093",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "phosphatidylserine (Saureus)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "core_lps_hp",
        "abstract_compound": null,
        "aliases": [
            "Name: core-lps-hp",
            "iIT341: core_lps_hp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16095",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "core-lps-hp",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "clpn_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: Cardiolipin-Hpylori",
            "BiGG: clpn_HP",
            "iIT341: clpn_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16096",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Cardiolipin-Hpylori",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-2-DiacylglycerolHpspecific",
            "iIT341: 12dgr_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16097",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "mass": 0.0,
        "name": "1-2-DiacylglycerolHpspecific",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "c190cACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 19carboncyclopropane-ACP",
            "BiGG: c190cACP",
            "iIT341: c190cACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16099",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "19carboncyclopropane-ACP",
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        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kdolipid4_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: KDO-lipidIV-A-HP",
            "iIT341: kdolipid4_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16100",
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        "is_obsolete": 0,
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        "name": "KDO-lipidIV-A-HP",
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        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "adphep7p_LD",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-L-glycero-D-manno-heptose-7-phosphate",
            "BiGG: adphep7p_LD",
            "iIT341: adphep7p_LD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16101",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "ADP-L-glycero-D-manno-heptose-7-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lipidX_HP",
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        "aliases": [
            "Name: lipidX-HP",
            "iIT341: lipidX_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16102",
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        "name": "lipidX-HP",
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        "source": "Published Model"
    },
    {
        "abbreviation": "u3aga_HP",
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        "aliases": [
            "Name: UDP-3-O--3-hydroxypalmetoyl-N-acetylglucosamine",
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        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16103",
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        "linked_compound": null,
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        "name": "UDP-3-O--3-hydroxypalmetoyl-N-acetylglucosamine",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "u2ga_HP",
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        "aliases": [
            "Name: u2ga-HP",
            "iIT341: u2ga_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "u2ga-HP",
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        "source": "Published Model"
    },
    {
        "abbreviation": "u23ga_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-3-hydroxyoctadecanoyl-3(3-hydroxypalmetoyl)glucosamine",
            "BiGG: u23ga_HP",
            "iIT341: u23ga_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16105",
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        "linked_compound": null,
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        "name": "UDP-2-3-hydroxyoctadecanoyl-3(3-hydroxypalmetoyl)glucosamine",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pgp_HP",
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        "aliases": [
            "Name: PhosphatidylglycerolphosphateHpspecific",
            "BiGG: pgp_HP",
            "iIT341: pgp_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16106",
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        "name": "PhosphatidylglycerolphosphateHpspecific",
        "notes": null,
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "lps_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: LipopolysacharideHpspecific",
            "BiGG: lps_HP",
            "iIT341: lps_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16107",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "name": "LipopolysacharideHpspecific",
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        "pka": "",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdag_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-DiacylglycerolHpspecific",
            "BiGG: cdpdag_HP",
            "iIT341: cdpdag_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16108",
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        "name": "CDP-DiacylglycerolHpspecific",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lipidA_HP",
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        "aliases": [
            "Name: lipidA-HP",
            "iIT341: lipidA_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16109",
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        "name": "lipidA-HP",
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        "source": "Published Model"
    },
    {
        "abbreviation": "ps_HP",
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        "aliases": [
            "Name: PhosphatidylserineHpspecific",
            "BiGG: ps_HP",
            "iIT341: ps_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16110",
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        "is_obsolete": 0,
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        "name": "PhosphatidylserineHpspecific",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "u2hga_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-hydroxyoctadecanoyl-D-glucosamine",
            "BiGG: u2hga_HP",
            "iIT341: u2hga_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16111",
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        "is_cofactor": 0,
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        "name": "UDP-2-hydroxyoctadecanoyl-D-glucosamine",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pa_Hp",
        "abstract_compound": null,
        "aliases": [
            "Name: PhosphatidicacidHpspecific",
            "BiGG: pa_Hp",
            "iIT341: pa_Hp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16113",
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        "name": "PhosphatidicacidHpspecific",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "u3hga_HP",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-3-O-3-hydroxypalmetoyl-D-glucosamine",
            "BiGG: u3hga_HP",
            "iIT341: u3hga_HP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16114",
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        "name": "UDP-3-O-3-hydroxypalmetoyl-D-glucosamine",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pe_HP",
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        "aliases": [
            "Name: PhosphatidylethanolamineHpspecific",
            "BiGG: pe_HP",
            "iIT341: pe_HP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16115",
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        "name": "PhosphatidylethanolamineHpspecific",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "cbs_18",
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        "aliases": [
            "Name: HCOO-",
            "iAG612: cbs_18"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "HCOO-",
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        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_22",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-biphosphoglycerate",
            "iAG612: cbs_22"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16119",
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        "name": "1,3-biphosphoglycerate",
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        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_53",
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        "aliases": [
            "Name: 2,3-dihydroxy-3-isovalerate",
            "iAG612: cbs_53"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "2,3-dihydroxy-3-isovalerate",
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        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_59",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16121",
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        "name": "2,5-diketo-3-deoxygluconate",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cbs_101",
        "abstract_compound": null,
        "aliases": [
            "Name: tigyl-CoA",
            "iAG612: cbs_101"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16123",
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        "is_cofactor": 0,
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        "name": "tigyl-CoA",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_121",
        "abstract_compound": null,
        "aliases": [
            "Name: adenosine-3,5-biphosphate",
            "iAG612: cbs_121"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_obsolete": 0,
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        "name": "adenosine-3,5-biphosphate",
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        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_131",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-enolpyruvyl-3-phosphoshikimate",
            "iAG612: cbs_131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16125",
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        "name": "5-enolpyruvyl-3-phosphoshikimate",
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        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_134",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate; 4,5-dihydroxy-2,6-dioxo-hexanoate; 4-deoxy-5-ketouronic acid; 4-deoxy-L-threo-5-hexosulose uronate; 5-dehydro-4-deoxy-D-glucuronate; 5-keto-4-deoxyuronate; DKI",
            "MetaCyc: CPD-37",
            "iAG612: cbs_134"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.08,
        "deltagerr": 0.36,
        "formula": "C6H7O6",
        "id": "cpd16126",
        "inchikey": "IMUGYKFHMJLTOU-UCORVYFPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "5-keto-4-deoxyuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.73;1:10:12.56;1:11:2.74",
        "pkb": "1:7:-7.63;1:8:-3.31;1:9:-9.72;1:10:-3.86",
        "smiles": "O=C[C@H](O)[C@@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cbs_141",
        "abstract_compound": null,
        "aliases": [
            "Name: a beta-ketoacyl-CoA(n)",
            "iAG612: cbs_141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16127",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "a beta-ketoacyl-CoA(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_142",
        "abstract_compound": null,
        "aliases": [
            "Name: an acyl-CoA(n-2)",
            "iAG612: cbs_142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16128",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "an acyl-CoA(n-2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_143",
        "abstract_compound": null,
        "aliases": [
            "Name: a fatty-acid(n)",
            "iAG612: cbs_143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16129",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "a fatty-acid(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_144",
        "abstract_compound": null,
        "aliases": [
            "Name: an acyl-CoA(n)",
            "iAG612: cbs_144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16130",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "an acyl-CoA(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_147",
        "abstract_compound": null,
        "aliases": [
            "Name: a L-3-hydroxyacyl-CoA(n)",
            "iAG612: cbs_147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16131",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "a L-3-hydroxyacyl-CoA(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_148",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-enoyl-CoA(n)",
            "iAG612: cbs_148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16132",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "a trans-enoyl-CoA(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_166",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-2-amino-6-oxopimelase",
            "iAG612: cbs_166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16133",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-acetyl-L-2-amino-6-oxopimelase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_167",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl-ACP(n)",
            "iAG612: cbs_167"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16134",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "acyl-ACP(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_170",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-keto-acyl-ACP(n+2)",
            "iAG612: cbs_170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16135",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "beta-keto-acyl-ACP(n+2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_178",
        "abstract_compound": null,
        "aliases": [
            "BiGG: adpglc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16136",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "ADP-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cbs_191",
        "abstract_compound": null,
        "aliases": [
            "Name: amylopectin(n)",
            "iAG612: cbs_191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16137",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylopectin(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_192",
        "abstract_compound": null,
        "aliases": [
            "Name: amylopectin(n-1)",
            "iAG612: cbs_192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16138",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylopectin(n-1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_193",
        "abstract_compound": null,
        "aliases": [
            "Name: maltodextrin(m)",
            "iAG612: cbs_193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16139",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "maltodextrin(m)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_194",
        "abstract_compound": null,
        "aliases": [
            "Name: amylopectin(n-m)",
            "iAG612: cbs_194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16140",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylopectin(n-m)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_196",
        "abstract_compound": null,
        "aliases": [
            "Name: amylopectin(n-2)",
            "iAG612: cbs_196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16141",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylopectin(n-2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_197",
        "abstract_compound": null,
        "aliases": [
            "Name: amylose(n)",
            "iAG612: cbs_197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16142",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylose(n)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "14glunb",
        "abstract_compound": null,
        "aliases": [
            "Name: Amylose (n-1); amylose(n-1)",
            "iAG612: cbs_179; cbs_198",
            "iND750: 14glunb"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16143",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylose(n-1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_199",
        "abstract_compound": null,
        "aliases": [
            "Name: amylose(n-m)",
            "iAG612: cbs_199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16144",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylose(n-m)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_200",
        "abstract_compound": null,
        "aliases": [
            "Name: amylose(n-2)",
            "iAG612: cbs_200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16145",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "amylose(n-2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_206",
        "abstract_compound": null,
        "aliases": [
            "Name: arbitin-6-phoshate",
            "iAG612: cbs_206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16147",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "arbitin-6-phoshate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_210",
        "abstract_compound": null,
        "aliases": [
            "Name: BglP-EIIBC-phosphate",
            "iAG612: cbs_210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16148",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "BglP-EIIBC-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_212",
        "abstract_compound": null,
        "aliases": [
            "Name: BglP-EIIBC",
            "iAG612: cbs_212"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16149",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "BglP-EIIBC",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_230",
        "abstract_compound": null,
        "aliases": [
            "Name: D-3-hydroxy-acyl-ACP(n+2)",
            "iAG612: cbs_230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16151",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-3-hydroxy-acyl-ACP(n+2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_231",
        "abstract_compound": null,
        "aliases": [
            "Name: BglP-EIIA",
            "iAG612: cbs_231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16152",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "BglP-EIIA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_232",
        "abstract_compound": null,
        "aliases": [
            "Name: HPr-His15-phosphate",
            "iAG612: cbs_232; cbs_328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16153",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "HPr-His15-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_233",
        "abstract_compound": null,
        "aliases": [
            "Name: BglP-EIIA-phosphate",
            "iAG612: cbs_233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16154",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "BglP-EIIA-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_234",
        "abstract_compound": null,
        "aliases": [
            "Name: HPr",
            "iAG612: cbs_234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16155",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "HPr",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_235",
        "abstract_compound": null,
        "aliases": [
            "Name: Mal-EIIBC",
            "iAG612: cbs_235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16156",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mal-EIIBC",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_236",
        "abstract_compound": null,
        "aliases": [
            "Name: Mal-EIIBC-phosphate",
            "iAG612: cbs_236; cbs_458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16157",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mal-EIIBC-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_237",
        "abstract_compound": null,
        "aliases": [
            "Name: SacP-EIIBC",
            "iAG612: cbs_237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16158",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "SacP-EIIBC",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_238",
        "abstract_compound": null,
        "aliases": [
            "Name: SacP-EIIBC-phosphate",
            "iAG612: cbs_238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16159",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "SacP-EIIBC-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_239",
        "abstract_compound": null,
        "aliases": [
            "Name: Tre-EIIBC",
            "iAG612: cbs_239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16160",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Tre-EIIBC",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_240",
        "abstract_compound": null,
        "aliases": [
            "Name: Tre-EIIBC-phosphate",
            "iAG612: cbs_240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16161",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Tre-EIIBC-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_257",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-C-red",
            "iAG612: cbs_257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16162",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cytochrome-C-red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_258",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-C-ox",
            "iAG612: cbs_258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16163",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cytochrome-C-ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_259",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-Delta-enoyl-acyl-ACP(n+2)",
            "iAG612: cbs_259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16164",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans-Delta-enoyl-acyl-ACP(n+2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_269",
        "abstract_compound": null,
        "aliases": [
            "Name: decarboxy-S-adenosyl-L-methionine",
            "iAG612: cbs_269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16165",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "decarboxy-S-adenosyl-L-methionine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_302",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroorotate",
            "iAG612: cbs_302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16167",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "dihydroorotate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_327",
        "abstract_compound": null,
        "aliases": [
            "Name: FruA-EIIA",
            "iAG612: cbs_327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16168",
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        "is_cofactor": 0,
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        "name": "FruA-EIIA",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_329",
        "abstract_compound": null,
        "aliases": [
            "Name: FruA-EIIA-phosphate",
            "iAG612: cbs_329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16169",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "FruA-EIIA-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_330",
        "abstract_compound": null,
        "aliases": [
            "Name: FruA-EIIBC",
            "iAG612: cbs_330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16170",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "FruA-EIIBC",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_331",
        "abstract_compound": null,
        "aliases": [
            "Name: FruA-EIIBC-phosphate",
            "iAG612: cbs_331; cbs_335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16171",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "FruA-EIIBC-phosphate",
        "notes": null,
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_333",
        "abstract_compound": null,
        "aliases": [
            "Name: Lev-EIIBCD-phosphate",
            "iAG612: cbs_333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16172",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Lev-EIIBCD-phosphate",
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        "source": "Published Model"
    },
    {
        "abbreviation": "cbs_334",
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        "aliases": [
            "Name: Lev-EIIBCD",
            "iAG612: cbs_334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "Lev-EIIBCD",
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        "source": "Published Model"
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    {
        "abbreviation": "cbs_345",
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            "Name: Na(2+); Na+; Sodium; Sodium cation; Sodium ion; Sodium(1+); sodium ion",
            "AraCyc: NA+",
            "BiGG: na1",
            "BrachyCyc: NA+",
            "KEGG: C01330",
            "MetaCyc: NA+"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Na",
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        "inchikey": "FKNQFGJONOIPTF-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 1,
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        "name": "Na(2+)",
        "notes": [
            "GC"
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        "pka": "1:1:3.09",
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        "smiles": "[Na+]",
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    {
        "abbreviation": "cbs_347",
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        "aliases": [
            "Name: PtsG-EIIBC-phosphate",
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        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16175",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "name": "PtsG-EIIBC-phosphate",
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    {
        "abbreviation": "cbs_348",
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        "aliases": [
            "Name: PtsG-EIIBC",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "PtsG-EIIBC",
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    {
        "abbreviation": "cbs_350",
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            "iAG612: cbs_350"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "glycogen(n)",
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    {
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        "aliases": [
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "name": "glycogen(n-m)",
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    },
    {
        "abbreviation": "cbs_354",
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        "aliases": [
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            "iAG612: cbs_354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16179",
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        "name": "glycogen(n-2)",
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    },
    {
        "abbreviation": "cbs_365",
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            "iAG612: cbs_365"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "HPr-Ser46-phosphate",
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    },
    {
        "abbreviation": "cbs_381",
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        "aliases": [
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            "iAG612: cbs_381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16181",
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        "name": "L-alanyl-tRNA(ala)",
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    },
    {
        "abbreviation": "cbs_389",
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        "aliases": [
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            "iAG612: cbs_389"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "L-asparaginyl-tRNA(asn)",
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    },
    {
        "abbreviation": "cbs_392",
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        "aliases": [
            "Name: L-aspartyl-tRNA(asp)",
            "iAG612: cbs_392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16183",
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        "name": "L-aspartyl-tRNA(asp)",
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    {
        "abbreviation": "cbs_398",
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        "aliases": [
            "BiGG: 3sala"
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        "charge": 1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO4S",
        "id": "cpd16184",
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        "is_cofactor": 0,
        "is_core": 1,
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        "name": "cysteine-sulfinic acid",
        "notes": null,
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cbs_400",
        "abstract_compound": null,
        "aliases": [
            "Name: Lev-EIIA",
            "iAG612: cbs_400"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16185",
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        "name": "Lev-EIIA",
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    {
        "abbreviation": "cbs_401",
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        "aliases": [
            "Name: Lev-EIIA-phosphate",
            "iAG612: cbs_401"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "Lev-EIIA-phosphate",
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    },
    {
        "abbreviation": "cbs_407",
        "abstract_compound": null,
        "aliases": [
            "Name: L-glycine",
            "iAG612: cbs_407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16187",
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        "name": "L-glycine",
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    },
    {
        "abbreviation": "cbs_418",
        "abstract_compound": null,
        "aliases": [
            "Name: Lic-EIIA",
            "iAG612: cbs_418"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16188",
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        "name": "Lic-EIIA",
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    },
    {
        "abbreviation": "cbs_419",
        "abstract_compound": null,
        "aliases": [
            "Name: Lic-EIIA-phosphate",
            "iAG612: cbs_419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16189",
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        "name": "Lic-EIIA-phosphate",
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    },
    {
        "abbreviation": "cbs_420",
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        "aliases": [
            "Name: Lic-EIIBC",
            "iAG612: cbs_420"
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        "charge": 0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "LIP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_419",
        "abstract_compound": null,
        "aliases": [
            "Name: LTA",
            "iAO358: cll_419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16230",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "LTA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_420",
        "abstract_compound": null,
        "aliases": [
            "Name: PG",
            "iAO358: cll_420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16231",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "PG",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_421",
        "abstract_compound": null,
        "aliases": [
            "Name: POLYS",
            "iAO358: cll_421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16232",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "POLYS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_423",
        "abstract_compound": null,
        "aliases": [
            "Name: myristic",
            "iAO358: cll_423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16233",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "myristic",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_425",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecenoyl-[acyl-carrier protein]",
            "iAO358: cll_425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16234",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tetradecenoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_428",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecenoyl-[acyl-carrier protein]; hexadecenoyl-[acyl-carrier protein]",
            "AlgaGEM: S_Hexadecenoyl_45__91_acyl_45_carrier_32_protein_93__c",
            "AraGEM: S_Hexadecenoyl_45__91_acyl_45_carrier_32_protein_93__c",
            "KEGG: C16520",
            "iAO358: cll_428",
            "iRS1563: M_C16520_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H29ORS",
        "id": "cpd16235",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "hexadecenoyl-[acyl-carrier protein]",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-5.73",
        "smiles": "*SC(=O)CCCCCCC/C=C\\CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_432",
        "abstract_compound": null,
        "aliases": [
            "Name: 11,12-methylene-octadecanoyl-[acyl-carrier protein]",
            "iAO358: cll_432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16238",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "11,12-methylene-octadecanoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_433",
        "abstract_compound": null,
        "aliases": [
            "Name: (glycerol phosphate)(16)",
            "iAO358: cll_433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16239",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(glycerol phosphate)(16)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_434",
        "abstract_compound": null,
        "aliases": [
            "Name: D-alanyl-D-galactosyl-poly(glycerol phosphate)",
            "iAO358: cll_434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16240",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "D-alanyl-D-galactosyl-poly(glycerol phosphate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_465",
        "abstract_compound": null,
        "aliases": [
            "Name: I3A; indol-3-acetate",
            "iAO358: cll_465; cll_466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16241",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "I3A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_468",
        "abstract_compound": null,
        "aliases": [
            "Name: I3CA; indol-3-carboxaldehyde",
            "iAO358: cll_467; cll_468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16242",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "I3CA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_469",
        "abstract_compound": null,
        "aliases": [
            "Name: I3L; indol-3-lactate",
            "iAO358: cll_469; cll_470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16243",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "I3L",
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        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "cll_473",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(methylsulfanyl)propanal; 3-methylmercapto-propionaldehyde; 3-methylsulfanyl-propanal; 3-methylthio-propionaldehyde; 3-methylthiopropanal; 3-methylthiopropional; MTAL; methional",
            "AraCyc: CPD-7036",
            "BrachyCyc: CPD-7036",
            "ChlamyCyc: CPD-7036",
            "CornCyc: CPD-7036",
            "MetaCyc: CPD-7036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.95,
        "deltagerr": 1.01,
        "formula": "C4H8OS",
        "id": "cpd16244",
        "inchikey": "CLUWOWRTHNNBBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "MTAL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.21",
        "pkb": "1:5:-6.96",
        "smiles": "CSCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cll_485",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16245",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "PYRO",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "ppm",
        "abstract_compound": null,
        "aliases": [
            "Name: M_Polyprenyl_mannose; Polyprenyl-mannose",
            "iMEO21: ppm",
            "iNJ661: ppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20O12P2",
        "id": "cpd16246",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "M_Polyprenyl_mannose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: M_PPM_mycolate__2_cyclopropanated_rings",
            "iNJ661: mycolateppm"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C89H170O14P2",
        "id": "cpd16247",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1524.0,
        "name": "M_PPM_mycolate___2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "mmycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: M_PPM_methoxy_mycolate_2_cyclopropanated_rings",
            "iNJ661: mmycolateppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H182O14P2",
        "id": "cpd16248",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1608.0,
        "name": "M_PPM_methoxy_mycolate__2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "mmmycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: M_PPM_methoxy_mycolate_1_cyclopropanated_ring",
            "iNJ661: mmmycolateppm"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H184O16P2",
        "id": "cpd16249",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1642.0,
        "name": "M_PPM_methoxy_mycolate__1_cyclopropanated_ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "mkmycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: M_PPM_keto_mycolate_1_cyclopropanated_rings",
            "iNJ661: mkmycolateppm"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C97H188O16P2",
        "id": "cpd16250",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1670.0,
        "name": "M_PPM_keto_mycolate__1_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "kmycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: M_PPM_keto_mycolate_2_cyclopropanated_rings",
            "iNJ661: kmycolateppm"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C97H186O15P2",
        "id": "cpd16251",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1652.0,
        "name": "M_PPM_keto_mycolate__2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmm1",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_mycolate__2_cyclopropanated_rings",
            "iNJ661: tmm1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C90H172O13",
        "id": "cpd16252",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1460.0,
        "name": "M_trehalose_mycolate___2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmm2",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_methoxy_mycolate_2_cyclopropanated_rings",
            "iNJ661: tmm2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C96H184O13",
        "id": "cpd16253",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1544.0,
        "name": "M_trehalose_methoxy_mycolate__2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmm3",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_methoxy_mycolate_1_cyclopropanated_ring",
            "iNJ661: tmm3"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C896H185O18P",
        "id": "cpd16254",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 11256.0,
        "name": "M_trehalose_methoxy_mycolate__1_cyclopropanated_ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmm4",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_keto_mycolate_1_cyclopropanated_rings",
            "iNJ661: tmm4"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C98H189O18P",
        "id": "cpd16255",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1684.0,
        "name": "M_trehalose_keto_mycolate__1_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmm5",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_keto_mycolate_2_cyclopropanated_rings",
            "iNJ661: tmm5"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C98H187O17P",
        "id": "cpd16256",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1666.0,
        "name": "M_trehalose_keto_mycolate__2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "butcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: Butyrate-Coa; M_Butyrate_Coa",
            "iMEO21: butcoa",
            "iNJ661: butcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H39N7O17P3S",
        "id": "cpd16257",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "M_Butyrate_Coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "crotcoa",
        "abstract_compound": null,
        "aliases": [
            "BiGG: b2coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N7O17P3S",
        "id": "cpd16258",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "M_Crotonyl_Coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hbutcoa",
        "abstract_compound": null,
        "aliases": null,
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H39N7O18P3S",
        "id": "cpd16259",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "M_3_Hydroxybutyryl_CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2mb2ecoa",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 2mb2coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H39N7O17P3S",
        "id": "cpd16262",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "M_2Methyl_but_2_enoyl_CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2kival",
        "abstract_compound": null,
        "aliases": [
            "Name: M_2_Keto_isovalerate",
            "iNJ661: 2kival"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O3",
        "id": "cpd16265",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "M_2_Keto_isovalerate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ibutcoa",
        "abstract_compound": null,
        "aliases": [
            "BiGG: ibcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H39N7O17P3S",
        "id": "cpd16266",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "M_Isobutyryl_CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "macrycoa",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 2mp2coa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N7O17P3S",
        "id": "cpd16267",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "M_Methylacrylyl_CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hibutcoa",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 3hibutcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H39N7O18P3S",
        "id": "cpd16268",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "M_3_Hydroxy_isobutyryl_CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hibut",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 3hmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7O3",
        "id": "cpd16269",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "M_3_Hydroxy_isobutyrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "rmmsa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-methyl-3-oxopropanoate; (R)-ch3-malonate-semialdehyde; (R)-methylmalonate-semialdehyde; M_R_Methylmalonate_semialdehyde; R-Methylmalonate-semialdehyde",
            "MetaCyc: CPD-12177",
            "iMEO21: rmmsa",
            "iNJ661: rmmsa"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.99,
        "deltagerr": 0.27,
        "formula": "C4H5O3",
        "id": "cpd16270",
        "inchikey": "VOKUMXABRRXHAR-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "M_R_Methylmalonate_semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.49;1:7:3.98",
        "pkb": "1:5:-7.23",
        "smiles": "C[C@H](C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tmmp1",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_mycolate_phosphate_2_cyclopropanated_rings",
            "iNJ661: tmmp1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C90H172O16P",
        "id": "cpd16271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1539.0,
        "name": "M_trehalose_mycolate_phosphate_2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmmp2",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_methoxy_mycolate_phosphate_2_cyclopropanated_rings",
            "iNJ661: tmmp2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C96H184O16P",
        "id": "cpd16272",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1623.0,
        "name": "M_trehalose_methoxy_mycolate_phosphate_2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmmp3",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_methoxy_mycolate_phosphate_1_cyclopropanated_ring",
            "iNJ661: tmmp3"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C896H185O18P",
        "id": "cpd16273",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 11256.0,
        "name": "M_trehalose_methoxy_mycolate_phosphate_1_cyclopropanated_ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmmp4",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_keto_mycolate_phosphate_1_cyclopropanated_rings",
            "iNJ661: tmmp4"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C98H189O18P",
        "id": "cpd16274",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1684.0,
        "name": "M_trehalose_keto_mycolate_phosphate_1_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tmmp5",
        "abstract_compound": null,
        "aliases": [
            "Name: M_trehalose_keto_mycolate_phosphate_2_cyclopropanated_rings",
            "iNJ661: tmmp5"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C98H187O17P",
        "id": "cpd16275",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1666.0,
        "name": "M_trehalose_keto_mycolate_phosphate_2_cyclopropanated_rings",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C3a anaphylatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: C3a anaphylatoxin",
            "KEGG: C02002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16276",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C3a anaphylatoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fructoselysine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fructoselysine 6-phosphate; N6-(6-phospho-D-fructosyl)-L-lysine; fructoselysine 6-phosphate; fructoselysine-6-P; fructoselysine-6-phosphate",
            "EcoCyc: FRUCTOSELYSINE-6-PHOSPHATE",
            "KEGG: C16489",
            "MetaCyc: FRUCTOSELYSINE-6-PHOSPHATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -220.49,
        "deltagerr": 1.22,
        "formula": "C12H24N2O10P",
        "id": "cpd16277",
        "inchikey": "ZICZRZZPXBCXCE-AYHFEMFVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "Fructoselysine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.31;1:19:12.20;1:20:14.81;1:21:13.40;1:23:1.42;1:25:6.50",
        "pkb": "1:4:9.52;1:10:8.02;1:19:-3.97;1:20:-3.68;1:21:-3.54",
        "smiles": "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferol 3-O-beta-D-glucosylgalactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferol 3-O-beta-D-glucosylgalactoside; kaempferol 3-O-(2\"-O-D-glucopyranosyl)-beta-D-galactopyranoside; kaempferol 3-O-beta-D-glucosylgalactoside; panasenoide",
            "KEGG: C16490",
            "MetaCyc: CPD-15105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -454.56,
        "deltagerr": 4.43,
        "formula": "C27H29O16",
        "id": "cpd16278",
        "inchikey": "LKZDFKLGDGSGEO-PABQPRPFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Kaempferol 3-O-beta-D-glucosylgalactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.87;1:19:6.37;1:20:8.65;1:29:12.71;1:37:14.83;1:40:14.09;1:41:13.29;1:42:12.09",
        "pkb": "1:18:-6.40;1:19:-7.70;1:20:-6.41;1:29:-3.69;1:37:-3.65;1:40:-3.68;1:41:-3.65;1:42:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isovitexin 2''-O-arabinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Isovitexin 2''-O-arabinoside",
            "KEGG: C16491"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -394.36,
        "deltagerr": 4.28,
        "formula": "C26H27O14",
        "id": "cpd16279",
        "inchikey": "ACRIYYKEWCXQOS-XAYOXWHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Isovitexin 2''-O-arabinoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.42;1:16:12.78;1:18:12.13;1:19:14.16;1:20:14.91;1:32:7.71;1:33:6.14;1:40:8.77",
        "pkb": "1:15:-3.65;1:16:-3.66;1:18:-3.95;1:19:-3.67;1:20:-3.53;1:32:-6.48;1:33:-7.79;1:40:-6.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-C-Glucosylnaringenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-C-Glucosylnaringenin",
            "KEGG: C16492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.26,
        "deltagerr": 2.77,
        "formula": "C21H22O10",
        "id": "cpd16280",
        "inchikey": "VPQWOQSQAVBHEV-GJNDOSSTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.0,
        "name": "8-C-Glucosylnaringenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.06;1:9:13.47;1:10:14.47;1:11:12.58;1:19:16.18;1:29:9.15;1:30:7.46;1:31:9.75",
        "pkb": "1:8:-2.98;1:9:-3.64;1:10:-3.65;1:11:-3.70;1:29:-5.06;1:30:-6.48;1:31:-5.96",
        "smiles": "O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,5beta-Ketodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,22,25-Trideoxyecdysone; 2,22,25-trideoxyecdysone; 3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one; 3beta,14alpha-dihydroxy-5beta-cholest-7-en-6-one; 3beta,5beta-Ketodiol; 3beta,5beta-ketodiol; 5beta-ketodiol",
            "KEGG: C16493",
            "MetaCyc: CPD-15499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.25,
        "deltagerr": 9.48,
        "formula": "C27H44O3",
        "id": "cpd16281",
        "inchikey": "FADCOUQPHXGWQS-ZCDXYYCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "3beta,5beta-Ketodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.25;1:7:13.77;1:26:15.25",
        "pkb": "1:7:-3.33;1:18:-6.02;1:26:-2.70",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,22-Dideoxyecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,22-Dideoxyecdysone; 2,22-deoxyecdysone; 2,22-dideoxyecdysone; 3beta,5beta-Ketotriol; 3beta,5beta-ketotriol; 5beta-ketotriol",
            "KEGG: C16494",
            "MetaCyc: CPD-15498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.71,
        "deltagerr": 9.48,
        "formula": "C27H44O4",
        "id": "cpd16282",
        "inchikey": "CRCTVUFFBCIURJ-DJHAZVFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "2,22-Dideoxyecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.25;1:7:13.77;1:26:15.25;1:31:18.53",
        "pkb": "1:7:-3.33;1:18:-6.02;1:26:-2.70;1:31:-1.25",
        "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxyecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one; 2-Deoxyecdysone; 2-deoxy-alpha-ecdysone; 2-deoxyecdysone",
            "KEGG: C16495",
            "MetaCyc: CPD-15497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -144.75,
        "deltagerr": 9.49,
        "formula": "C27H44O5",
        "id": "cpd16283",
        "inchikey": "CRAPXAGGASWTPU-VQOIUDCISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "2-Deoxyecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.25;1:7:13.73;1:26:14.71;1:27:15.21;1:32:15.71",
        "pkb": "1:7:-3.33;1:18:-6.02;1:26:-2.82;1:27:-2.70;1:32:-2.63",
        "smiles": "C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Epiecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Epiecdysone; 3-epiecdysone",
            "KEGG: C16496",
            "MetaCyc: CPD-15607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.59,
        "deltagerr": 9.47,
        "formula": "C27H44O6",
        "id": "cpd16284",
        "inchikey": "UPEZCKBFRMILAV-LVRQXCCVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "3-Epiecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.25;1:20:14.07;1:21:14.77;1:30:15.74;1:31:13.51;1:33:15.25",
        "pkb": "1:20:-3.16;1:21:-3.15;1:30:-2.63;1:31:-3.33;1:32:-6.03;1:33:-2.82",
        "smiles": "C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydro-2-deoxyecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydro-2-deoxyecdysone; 3-dehydro-2-deoxyecdysone",
            "KEGG: C16497",
            "MetaCyc: CPD-15506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -138.19,
        "deltagerr": 9.49,
        "formula": "C27H42O5",
        "id": "cpd16285",
        "inchikey": "PDQPHVPWJVSDEA-IHTFJKPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "3-Dehydro-2-deoxyecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.74;1:10:18.16;1:29:15.54;1:30:13.74;1:32:14.84",
        "pkb": "1:20:-7.43;1:29:-2.63;1:30:-3.33;1:31:-6.01;1:32:-2.82",
        "smiles": "C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,22-Dideoxy-3-dehydroecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,22-Dideoxy-3-dehydroecdysone; 3-dehydro-2,22-deoxyecdysone; 3-dehydro-2,22-dideoxyecdysone",
            "KEGG: C16498",
            "MetaCyc: CPD-15505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.15,
        "deltagerr": 9.48,
        "formula": "C27H42O4",
        "id": "cpd16286",
        "inchikey": "ADJIOBLYKGQIDH-NOVLVJNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "2,22-Dideoxy-3-dehydroecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.74;1:10:18.16;1:29:18.53;1:30:13.78",
        "pkb": "1:20:-7.43;1:29:-1.25;1:30:-3.33;1:31:-6.01",
        "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-Hydroxyecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-Hydroxyecdysone",
            "KEGG: C16499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -220.82,
        "deltagerr": 9.47,
        "formula": "C27H44O7",
        "id": "cpd16287",
        "inchikey": "CHEZKCVMQIAGLX-PBUSDRRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "26-Hydroxyecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.25;1:20:14.29;1:29:14.83;1:30:13.87;1:32:15.29;1:33:13.40;1:34:15.79",
        "pkb": "1:20:-3.16;1:29:-3.11;1:30:-3.33;1:31:-6.03;1:32:-2.82;1:33:-3.15;1:34:-3.07",
        "smiles": "C[C@H]([C@H](O)CCC(C)(O)CO)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20,26-Dihydroxyecdysone",
        "abstract_compound": null,
        "aliases": [
            "Name: 20,26-Dihydroxyecdysone",
            "KEGG: C16500",
            "iRS1563: M_C16500_c",
            "iRS1597: C16500_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -260.28,
        "deltagerr": 9.49,
        "formula": "C27H44O8",
        "id": "cpd16288",
        "inchikey": "RRCGNPRHZQPOOT-FFBSXHGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "20,26-Dihydroxyecdysone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.19;1:6:18.25;1:22:13.63;1:26:13.98;1:28:14.86;1:30:14.35;1:34:15.31;1:35:15.80",
        "pkb": "1:5:-3.33;1:22:-3.31;1:26:-3.24;1:28:-3.15;1:30:-3.16;1:34:-3.11;1:35:-3.07",
        "smiles": "CC(O)(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farnesal",
        "abstract_compound": null,
        "aliases": [
            "Name: C16501",
            "KEGG: C16501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O",
        "id": "cpd16289",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Farnesal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farnesoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-trans-6-trans) farnesoic acid; (2-trans-6-trans)-farnesoate; (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienoic acid; (2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoic acid; (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoic acid; (2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienoic acid; (2E,6E)-farnesenic acid; (2E,6E)-farnesic acid; (2E,6E)-farnesoate; (2E,6E)-farnesoic acid; (2E,6E)-farnesylic acid; (E,E)-farnesoic acid; Farnesoic acid; all-trans-farnesoic acid; trans,trans-Farnesoic acid; trans,trans-farnesoic acid",
            "AraCyc: CPD-12585",
            "CornCyc: CPD-12585",
            "KEGG: C16502",
            "MaizeCyc: CPD-12585",
            "MetaCyc: CPD-12585"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 214.62,
        "deltagerr": 1.62,
        "formula": "C15H23O2",
        "id": "cpd16290",
        "inchikey": "WJHFZYAELPOJIV-IJFRVEDASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "Farnesoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.92",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl farnesoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienoic acid methyl ester; (2E,6E)-farnesyl methyl ester; (trans,trans)-2,6,10-dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester; 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester, (2E,6E)-; 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester, (E,E)-; Methyl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate; Methyl farnesoate; methyl (2-trans-6-trans)-farnesoate; methyl (2E,6E)-farnesoate; methyl (trans,trans)-farnesoate",
            "AraCyc: CPD-12586",
            "KEGG: C16503",
            "MaizeCyc: CPD-12586",
            "MetaCyc: CPD-12586",
            "PlantCyc: CPD-12586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 250.36,
        "deltagerr": 1.77,
        "formula": "C16H26O2",
        "id": "cpd16291",
        "inchikey": "NWKXNIPBVLQYAB-VDQVFBMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Methyl farnesoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-6.79",
        "smiles": "COC(=O)/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Juvenile hormone III acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate; JH acid; Juvenile hormone III acid; juvenile hormone III acid; juvenile hormone III carboxylate",
            "KEGG: C16504",
            "MaizeCyc: CPD-12750",
            "MetaCyc: CPD-12750"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -45.96,
        "deltagerr": 2.17,
        "formula": "C15H23O3",
        "id": "cpd16292",
        "inchikey": "DIAZNFMKLJLDNM-BFPRWLMKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Juvenile hormone III acid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.86",
        "pkb": "1:3:-4.22",
        "smiles": "C/C(=C\\C(=O)[O-])CC/C=C(\\C)CCC1OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10S)-Juvenile hormone III diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (10S)-Juvenile hormone III diol",
            "KEGG: C16505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.09,
        "deltagerr": 1.45,
        "formula": "C16H28O4",
        "id": "cpd16293",
        "inchikey": "MBJDYYPZJXVUHJ-RATZTOCSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "(10S)-Juvenile hormone III diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.84;1:20:15.32",
        "pkb": "1:17:-6.79;1:19:-3.23;1:20:-3.09",
        "smiles": "COC(=O)/C=C(\\C)CC/C=C(\\C)CC[C@H](O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10S)-Juvenile hormone III acid diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (10S)-Juvenile hormone III acid diol",
            "KEGG: C16506"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 138.34,
        "deltagerr": 1.28,
        "formula": "C15H25O4",
        "id": "cpd16294",
        "inchikey": "UULZSWLWBGEDTD-WGRJTNITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "(10S)-Juvenile hormone III acid diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.86;1:18:13.84;1:19:15.32",
        "pkb": "1:18:-3.23;1:19:-3.09",
        "smiles": "C/C(=C\\C(=O)[O-])CC/C=C(\\C)CC[C@H](O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10S)-Juvenile hormone III diol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10S)-Juvenile hormone III diol phosphate",
            "KEGG: C16507"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -36.11,
        "deltagerr": 1.5,
        "formula": "C16H27O7P",
        "id": "cpd16295",
        "inchikey": "JDMJTZPURCXYDX-RATZTOCSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "(10S)-Juvenile hormone III diol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.35;1:23:1.69;1:24:6.72",
        "pkb": "1:17:-6.79;1:20:-3.11",
        "smiles": "COC(=O)/C=C(\\C)CC/C=C(\\C)CC[C@H](OP(=O)([O-])[O-])C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-trans-Hydroxy juvenile hormone III",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-trans-Hydroxy juvenile hormone III",
            "KEGG: C16508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.04,
        "deltagerr": 2.23,
        "formula": "C16H26O4",
        "id": "cpd16296",
        "inchikey": "SQVPMPJSJJNPOS-UYROGFPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "12-trans-Hydroxy juvenile hormone III",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.29",
        "pkb": "1:3:-4.24;1:18:-6.80;1:20:-3.11",
        "smiles": "COC(=O)/C=C(\\C)CC/C=C(\\C)CCC1O[C@]1(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diketol",
        "abstract_compound": null,
        "aliases": [
            "Name: 14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione; 3-dehydro-2,22,25-deoxyecdysone; 3-dehydro-2,22,25-trideoxyecdysone; 5beta-diketol; Diketol",
            "KEGG: C16509",
            "MetaCyc: CPD-15500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.69,
        "deltagerr": 9.48,
        "formula": "C27H42O3",
        "id": "cpd16297",
        "inchikey": "AJPPBYXIXOLGAV-QHKDMNIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Diketol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.16;1:7:13.78;1:20:19.74",
        "pkb": "1:7:-3.33;1:18:-6.01;1:26:-7.43",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C5a anaphylatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: C5a anaphylatoxin",
            "KEGG: C16510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16298",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "C5a anaphylatoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Homocysteic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Amino-4-sulfobutanoic acid; L-2-amino-4-sulfobutyric acid; L-Homocysteic acid; L-homocysteate; L-homocysteic acid; homocysteate",
            "EcoCyc: L-HOMOCYSTEATE",
            "KEGG: C16511",
            "MetaCyc: L-HOMOCYSTEATE",
            "PlantCyc: L-HOMOCYSTEATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.78,
        "deltagerr": 0.81,
        "formula": "C4H8NO5S",
        "id": "cpd16299",
        "inchikey": "VBOQYPQEPHKASR-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "L-Homocysteic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:1.39;1:9:-1.25",
        "pkb": "1:7:9.51",
        "smiles": "[NH3+][C@@H](CCS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmidrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmidrol; Palmitoylethanolamide; hexadecanoyl ethanolamide; hydroxyethylpalmitamide; palmidrolum; palmitoyl ethanolamide",
            "KEGG: C16512",
            "MetaCyc: CPD-20399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 305.26,
        "deltagerr": 0.9,
        "formula": "C18H37NO2",
        "id": "cpd16300",
        "inchikey": "HXYVTAGFYLMHSO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Palmidrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.45;1:21:15.46",
        "pkb": "1:14:-1.31;1:21:-2.54",
        "smiles": "CCCCCCCCCCCCCCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Docosapentaenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid; (7Z,10Z,13Z,16Z,19Z)-Docosapentaenoic acid; (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid; (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentenoate; (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate; Docosapentaenoic acid; all-cis-7,10,13,16,19-docosapentaenoate; clupanodonic acid; docosapentaenoate; docosapentaenoic acid; n-3 docosapentaenoate; n-3 docosapentaenoic acid",
            "AraCyc: CPD-13792",
            "BiGG: clpnd",
            "CornCyc: CPD-13792",
            "KEGG: C16513",
            "MetaCyc: CPD-13792"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 362.17,
        "deltagerr": 2.12,
        "formula": "C22H33O2",
        "id": "cpd16301",
        "inchikey": "YUFFSWGQGVEMMI-JLNKQSITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Docosapentaenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.96",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-amyloid protein 40",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-amyloid protein 40",
            "KEGG: C16514"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16302",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Beta-amyloid protein 40",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-amyloid protein 42",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-amyloid protein 42",
            "KEGG: C16515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16303",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Beta-amyloid protein 42",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucomannan longer by one mannose unit",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucomannan longer by one mannose unit",
            "KEGG: C02101",
            "iRS1597: C02101_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H52O26",
        "id": "cpd16304",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Glucomannan longer by one mannose unit",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphomannan",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphomannan; Phosphomannan backbone",
            "KEGG: C02347"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H72O39P",
        "id": "cpd16305",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1231.0,
        "name": "Phosphomannan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Acetyloxy)benzenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Acetyloxy)benzenamine",
            "KEGG: C02709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.94,
        "deltagerr": 0.97,
        "formula": "C8H9NO2",
        "id": "cpd16306",
        "inchikey": "BJKZXRGDVGYJTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "N-(Acetyloxy)benzenamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.69",
        "pkb": "1:2:3.99;1:11:-4.04",
        "smiles": "CC(=O)ONc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acyl-protein thioester",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl-protein thioester; Protein S-acyl-L-cysteine",
            "KEGG: C03371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N2O3R3S",
        "id": "cpd16307",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1231.0,
        "name": "Acyl-protein thioester",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.72",
        "pkb": "1:6:-7.64;1:11:1.92;1:16:-6.07",
        "smiles": "*CCC(=O)SC[C@H](NC(*)=O)C(=O)N*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-D-Glutamyl-D-glutamyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-D-GLUTAMYL-D-GLUTAMYL-PEPTIDE; 5-D-Glutamyl-D-glutamyl-peptide; gamma-D-Glutamyl-D-glutamyl-peptide",
            "KEGG: C03933",
            "MetaCyc: 5-D-GLUTAMYL-D-GLUTAMYL-PEPTIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O6R",
        "id": "cpd16308",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "5-D-Glutamyl-D-glutamyl-peptide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.42;1:7:12.12;1:9:3.24;1:20:1.91",
        "pkb": "1:8:-3.51;1:16:9.31;1:17:-1.62",
        "smiles": "*NC(=O)CC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxybenzimidazolylcob(I)amide",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H85CoN13O15P",
        "id": "cpd16309",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1317.0,
        "name": "5-Hydroxybenzimidazolylcob(I)amide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Flavonol 3-O-rutinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]; Flavonol 3-O-rutinoside",
            "KEGG: C04194",
            "iRS1597: C04194_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -308.59,
        "deltagerr": 4.18,
        "formula": "C27H30O12",
        "id": "cpd16310",
        "inchikey": "FFIUTTCXMBJITR-WZQYKBDNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "Flavonol 3-O-rutinoside",
        "notes": [
            "GC"
        ],
        "pka": "1:24:11.91;1:27:13.01;1:28:14.47;1:34:12.44;1:37:13.52;1:39:15.05",
        "pkb": "1:24:-3.95;1:27:-3.68;1:28:-3.65;1:29:-4.06;1:32:-4.93;1:34:-3.95;1:37:-3.68;1:39:-3.61",
        "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4)oc4ccccc4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Benzoyl-4-methoxyanthranilate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12NO4",
        "id": "cpd16311",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "N-Benzoyl-4-methoxyanthranilate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Co-Methyl-Co-5-hydroxybenzimidazolylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Co-Methyl-5-hydroxybenzimidazolylcobamide; Co-Methyl-Co-5-hydroxybenzimidazolylcobamide",
            "KEGG: C04665"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H90CoN13O15P",
        "id": "cpd16312",
        "inchikey": "VPKSATWUTVJDMY-WJVMIFTRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1332.0,
        "name": "Co-Methyl-Co-5-hydroxybenzimidazolylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:57:9.31;1:71:12.59;1:85:14.60;1:88:1.82",
        "pkb": "1:2:7.07;1:4:7.92;1:5:8.69;1:6:5.83;1:57:-5.55;1:71:-3.87;1:85:-2.98",
        "smiles": "C[Co+]N1/C2=C(/C)C3=[NH+]/C(=C\\C4=[NH+]/C(=C(/C)C5=[NH+][C@@](C)(C1[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NCC(C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n2cnc6cc(O)ccc62)[C@@H]1O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol; Variant-surface-glycoprotein 1,2-ditetradecanoyl-sn-phosphatidylinositol",
            "KEGG: C04848"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C91H162N4O54PR2",
        "id": "cpd16313",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1317.0,
        "name": "Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LPP",
        "abstract_compound": null,
        "aliases": [
            "Name: LPP; Linalyl diphosphate",
            "KEGG: C05308"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -235.78,
        "deltagerr": 1.43,
        "formula": "C10H18O7P2",
        "id": "cpd16314",
        "inchikey": "UOJPTUWXHXNLDB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "LPP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:3.18;1:17:1.75;1:18:7.42",
        "pkb": "",
        "smiles": "C=CC(C)(CCC=C(C)C)OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-2,4-dioxopentanoate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5O5",
        "id": "cpd16315",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "5-Hydroxy-2,4-dioxopentanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "5,6alpha-Epoxy-5alpha-cholestane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6alpha-Epoxy-5alpha-cholestane",
            "KEGG: C05423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O",
        "id": "cpd16316",
        "inchikey": "OJFSRAVBTAGBIM-UXWTYBCRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "5,6alpha-Epoxy-5alpha-cholestane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-4.23",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Cholestan-5alpha,6beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Cholestan-5alpha,6beta-diol",
            "KEGG: C05424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.8,
        "deltagerr": 9.68,
        "formula": "C27H48O2",
        "id": "cpd16317",
        "inchikey": "HKHHYUSFWJROEJ-MYMLUCEJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "5alpha-Cholestan-5alpha,6beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.36;1:20:14.88",
        "pkb": "1:15:-3.46;1:20:-3.25",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Seleninoalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Seleninoalanine; Selenocysteine seleninate; Selenocysteine seleninic acid",
            "KEGG: C05705"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO4Se",
        "id": "cpd16318",
        "inchikey": "CNQFMZMZJWKKEH-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "3-Seleninoalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.64;1:8:0.89",
        "pkb": "1:4:8.88",
        "smiles": "[NH3+][C@@H](C[Se](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentosan",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentosan",
            "KEGG: C06016"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5O5",
        "id": "cpd16320",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Pentosan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-5,5-dimethyl-4-(3'-oxobutyl)-4,5-dihydrofuran-2(3H)-one; 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one; 4,5-dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one",
            "KEGG: C06066",
            "MetaCyc: CPD-789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.92,
        "deltagerr": 1.04,
        "formula": "C10H16O3",
        "id": "cpd16321",
        "inchikey": "AWQSAIIDOMEEOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one",
        "notes": [
            "GC"
        ],
        "pka": "1:12:19.64",
        "pkb": "1:6:-6.85;1:13:-7.48",
        "smiles": "CC(=O)CCC1CC(=O)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydro-D-arabinono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one; (5R)-3,4-dihydroxy-5-(hydroxymethyl)furan-2(5H)-one; D-erythro-ascorbate; D-erythro-ascorbic acid; Dehydro-D-arabinono-1,4-lactone; dehydro-D-arabinono-1,4-lactone",
            "BrachyCyc: CPD-1789",
            "KEGG: C06316",
            "MaizeCyc: CPD-1789",
            "MetaCyc: CPD-1789"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.32,
        "deltagerr": 0.62,
        "formula": "C5H5O5",
        "id": "cpd16322",
        "inchikey": "ZZZCUOFIHGPKAK-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "Dehydro-D-arabinono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.26;1:5:4.23;1:7:11.21;1:9:14.82",
        "pkb": "1:5:-7.51;1:7:-3.58;1:9:-3.01;1:10:-7.49",
        "smiles": "O=C1O[C@H](CO)C([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atovaquone",
        "abstract_compound": null,
        "aliases": [
            "Name: Acuvel; Atovaquone; Mepron; Wellvone",
            "KEGG: C06835"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.1,
        "deltagerr": 2.68,
        "formula": "C22H18ClO3",
        "id": "cpd16323",
        "inchikey": "KUCQYCKVKVOKAY-CTYIDZIISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Atovaquone",
        "notes": [
            "GC"
        ],
        "pka": "1:10:5.53",
        "pkb": "1:8:-7.59;1:10:-5.31;1:15:-9.50",
        "smiles": "O=C1C([O-])=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azathioprine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine; Azathioprine; Imuran; azathioprine",
            "KEGG: C06837",
            "MetaCyc: CPD-20732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7N7O2S",
        "id": "cpd16324",
        "inchikey": "LMEKQMALGUDUQG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Azathioprine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:8.62",
        "pkb": "1:4:-0.55;1:9:2.16;1:10:-8.47;1:15:0.48",
        "smiles": "Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ifosfamide; Isophosphamide",
            "AlgaGEM: S_Ifosfamide_c",
            "KEGG: C07047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15Cl2N2O2P",
        "id": "cpd16325",
        "inchikey": "HOMGKSMUEGBAAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Ifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.64",
        "pkb": "",
        "smiles": "O=P1(NCCCl)OCCCN1CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lidocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lidocaine",
            "AlgaGEM: S_Lidocaine_c",
            "BiGG: lido",
            "JP_Creinhardtii_MSB: M_lido_c; M_lido_e",
            "KEGG: C07073"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 9.2,
        "deltagerr": 1.76,
        "formula": "C14H23N2O",
        "id": "cpd16326",
        "inchikey": "NNJVILVZKWQKPM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "Lidocaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.78",
        "pkb": "1:11:-5.32;1:13:7.75",
        "smiles": "CC[NH+](CC)CC(=O)Nc1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valproic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-propylpentanoate; 2-propylpentanoic acid; Valproic acid; valproate; valproic acid",
            "KEGG: C07185",
            "MetaCyc: CPD-19635"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 71.41,
        "deltagerr": 0.54,
        "formula": "C8H15O2",
        "id": "cpd16327",
        "inchikey": "NIJJYAXOARWZEE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Valproic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.14",
        "pkb": "",
        "smiles": "CCCC(CCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Loracarbef monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Loracarbef monohydrate",
            "KEGG: C08109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.3,
        "deltagerr": 2.01,
        "formula": "C16H18ClN3O5",
        "id": "cpd16328",
        "inchikey": "GPYKKBAAPVOCIW-HSASPSRMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Loracarbef monohydrate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.36;1:10:11.85;1:13:2.93;2:1:15.70",
        "pkb": "1:17:-5.62;1:19:7.23;2:1:-1.80",
        "smiles": "O.[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CC[C@H]12)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxifluridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Deoxy-5-fluorouridine; Doxifluridine",
            "AlgaGEM: S_5_39__45_Deoxy_45_5_45_fluorouridine_c",
            "AraGEM: S_5_39__45_Deoxy_45_5_45_fluorouridine_c",
            "KEGG: C12739",
            "iRS1563: M_C12739_c",
            "iRS1597: C12739_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.12,
        "deltagerr": 1.41,
        "formula": "C9H11FN2O5",
        "id": "cpd16329",
        "inchikey": "ZWAOHEXOSAUJHY-ZIYNGMLESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Doxifluridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.66;1:10:8.07;1:13:14.13",
        "pkb": "1:3:-4.31;1:9:-3.79;1:13:-3.63;1:15:-7.83",
        "smiles": "C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylate; 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylic acid; 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate; 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid; 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,5,6,7,8-octahydroquinoline 2,4-dicarboxylate; 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline 2,4-dicarboxylate",
            "KEGG: C15599",
            "MetaCyc: CPD-7244"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -241.91,
        "deltagerr": 2.21,
        "formula": "C14H12N2O8",
        "id": "cpd16330",
        "inchikey": "UMYDVEVERVKIFT-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.08;1:17:3.39;1:22:1.71",
        "pkb": "1:7:-1.70;1:24:9.02",
        "smiles": "[NH3+]C(CC1=CC2=C(NC(C(=O)[O-])CC2C(=O)[O-])C(=O)C1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Zeatin riboside monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ZMP; tZRMP; trans-Zeatin riboside monophosphate; trans-zeatin riboside monophosphate",
            "AraCyc: CPD-4206",
            "BrachyCyc: CPD-4206",
            "ChlamyCyc: CPD-4206",
            "KEGG: C16430",
            "MetaCyc: CPD-4206"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -60.73,
        "deltagerr": 1.07,
        "formula": "C15H20N5O8P",
        "id": "cpd16331",
        "inchikey": "IRILMCCKFANGJQ-HNNGNKQASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "trans-Zeatin riboside monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:18:13.95;1:24:1.23;1:25:6.26;1:29:15.19",
        "pkb": "1:6:-7.59;1:9:-1.11;1:14:-3.85;1:15:3.71;1:18:-3.67;1:29:-2.73",
        "smiles": "C/C(=C\\CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indolylmethylthiohydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-(1H-indol-3-yl)-1-thioacetohydroximate; Indolylmethylthiohydroximate; indolylmethylthiohydroximate; indolylmethylthiohydroximic acid",
            "AraCyc: CPD-1861",
            "BrachyCyc: CPD-1861",
            "KEGG: C16516",
            "MaizeCyc: CPD-1861",
            "MetaCyc: CPD-1861"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 62.27,
        "deltagerr": 4.55,
        "formula": "C10H9N2OS",
        "id": "cpd16332",
        "inchikey": "NPTAQBFHUNRJAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Indolylmethylthiohydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:5.97;1:6:13.38;1:9:15.20",
        "pkb": "1:5:1.87",
        "smiles": "O/N=C(\\[S-])Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indolylmethyl-desulfoglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Indolylmethyl-desulfoglucosinolate; desulfoglucobrassicin; indolylmethyl-desulfoglucosinolate",
            "AraCyc: CPD-1862",
            "BrachyCyc: CPD-1862",
            "KEGG: C16517",
            "MaizeCyc: CPD-1862",
            "MetaCyc: CPD-1862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.44,
        "deltagerr": 3.94,
        "formula": "C16H20N2O6S",
        "id": "cpd16333",
        "inchikey": "CWNIQCOMWQROPA-NMIPTCLMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Indolylmethyl-desulfoglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.57;1:14:14.41;1:15:13.46;1:16:14.91;1:17:9.08;1:20:15.43",
        "pkb": "1:5:0.77;1:7:-5.06;1:11:-3.78;1:14:-3.66;1:15:-3.65;1:16:-2.98",
        "smiles": "OC[C@H]1O[C@@H](S/C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(Indolylmethylthiohydroximoyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cystein-S-yl)-N-hydroxy-2-(1H-indol-3-yl)ethan-1-imine; S-(Indolylmethylthiohydroximoyl)-L-cysteine; S-(indolylmethylthiohydroximoyl)-L-cysteine",
            "AraCyc: CPD-7547",
            "KEGG: C16518",
            "MetaCyc: CPD-7547",
            "PlantCyc: CPD-7547",
            "TS_Athaliana: met633_m; met633_r"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.31,
        "deltagerr": 3.64,
        "formula": "C13H15N3O3S",
        "id": "cpd16334",
        "inchikey": "GREVXYZKHGJYAU-XYSKEJRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "S-(Indolylmethylthiohydroximoyl)-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:9.72;1:12:2.12;1:15:15.17",
        "pkb": "1:5:1.24;1:9:8.82",
        "smiles": "[NH3+][C@@H](CS/C(Cc1c[nH]c2ccccc12)=N/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate; 2-succinyl-5-enolpyruvoyl-6-hydroxy-3-cyclohexene-1-carboxylate; 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate; 5-Enolpyruvoyl-6-hydroxy-2-succinylcyclohex-3-ene-1-carboxylate; 5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate; SEPHCHC",
            "AraCyc: CPD-9924",
            "BiGG: 2sephchc",
            "BrachyCyc: CPD-9924",
            "KEGG: C16519",
            "MetaCyc: CPD-9924"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -173.2,
        "deltagerr": 1.52,
        "formula": "C14H13O9",
        "id": "cpd16335",
        "inchikey": "JKJGLRGLOMRXFN-MVWJERBFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.85;1:9:16.07;1:13:3.71;1:15:3.08;1:21:4.31",
        "pkb": "1:3:-5.11;1:6:-3.42",
        "smiles": "C=C(O[C@H]1CC=C(C(=O)CCC(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoprene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1,3-butadiene; 2-methyl-1,3-butadiene; 2-methylbuta-1,3-diene; Isoprene; isoprene",
            "CornCyc: CPD-9436",
            "KEGG: C16521",
            "MetaCyc: CPD-9436",
            "PlantCyc: CPD-9436",
            "PoplarCyc: CPD-9436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.41,
        "deltagerr": 0.65,
        "formula": "C5H8",
        "id": "cpd16336",
        "inchikey": "RRHGJUQNOFWUDK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 68.0,
        "name": "Isoprene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ETA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid; (11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid; (11Z,14Z,17Z)-eicosa-11,14,17-trienoate; (11Z,14Z,17Z)-eicosatrienoate; (11Z,14Z,17Z)-icosa-11,14,17-trienoate; (11Z,14Z,17Z)-icosatrienoate; (11Z,14Z,17Z)-icosatrienoic acid; (Z,Z,Z)-11,14,17-eicosatrienoate; (Z,Z,Z)-11,14,17-eicosatrienoic acid; 11,14,17-Eicosatrienoic acid; 11,14,17-Icosatrienoic acid; 11Z,14Z,17Z)-eicosatrienoic acid; ETA; Eicosatrienoic acid; Icosatrienoic acid; eicosatrienoate; eicosatrienoic acid",
            "AlgaGEM: S_Icosatrienoic_32_acid_c",
            "AraGEM: S_Icosatrienoic_32_acid_c",
            "KEGG: C16522",
            "MetaCyc: CPD-13815; CPD-17320",
            "iRS1563: M_C16522_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 321.82,
        "deltagerr": 1.7,
        "formula": "C20H33O2",
        "id": "cpd16337",
        "inchikey": "AHANXAKGNAKFSK-PDBXOOCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "ETA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.95",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-N-Debenzoyl-2'-deoxytaxol",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-O-beta-Phenylalanoylbaccatin III; 3'-N-Debenzoyl-2'-deoxytaxol; beta-Phenylalanoyl baccatin III",
            "KEGG: C16523"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -363.76,
        "deltagerr": 12.58,
        "formula": "C40H48NO12",
        "id": "cpd16338",
        "inchikey": "YNAFMBLTFSPCAE-ZPROQBANSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 734.0,
        "name": "3'-N-Debenzoyl-2'-deoxytaxol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.44;1:20:12.72;1:22:14.53",
        "pkb": "1:13:-4.19;1:18:-3.55;1:22:-3.05;1:24:-7.47;1:30:-6.51;1:38:-6.99;1:43:8.61",
        "smiles": "CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)C[C@@H]([NH3+])c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-N-Debenzoyltaxol",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-O-3-Phenylisoserinoyl baccatin III; 13-O-3-phenylisoserinoyl baccatin III; 3'-N-Debenzoyltaxol; 3'-N-debenzoyl-taxol; 3'-N-debenzoyltaxol; N-debenzoyl-(3'-RS)-taxol",
            "AraCyc: CPD-9203",
            "CornCyc: CPD-9203",
            "KEGG: C16524",
            "MaizeCyc: CPD-9203",
            "MetaCyc: CPD-9203"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -401.8,
        "deltagerr": 12.59,
        "formula": "C40H48NO13",
        "id": "cpd16339",
        "inchikey": "DLACRDONFBNRSP-KWIOUIIFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 750.0,
        "name": "3'-N-Debenzoyltaxol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:13.46;1:20:12.79;1:22:14.53;1:42:11.96",
        "pkb": "1:13:-4.19;1:18:-3.55;1:22:-3.05;1:24:-7.28;1:30:-6.67;1:42:-4.10;1:44:8.02",
        "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c3ccccc3)C(C)=C1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Icosadienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z, 14Z)-eicosa-11,14-dienoate; (11Z,14Z)-Eicosa-11,14-dienoic acid; (11Z,14Z)-Icosa-11,14-dienoic acid; (11Z,14Z)-eicosadienoate; (11Z,14Z)-icosa-11,14-dienoate; (11Z,14Z)-icosadienoate; (11Z,14Z)-icosadienoic acid; 11,14-Eicosadienoic acid; 11,14-Icosadienoic acid; Eicosadienoic acid; Icosadienoic acid; cis-11-cis-14-eicosadienoate; cis-11-cis-14-eicosadienoic acid; eicosadienoate; eicosadienoic acid",
            "AlgaGEM: S_Icosadienoic_32_acid_c",
            "AraGEM: S_Icosadienoic_32_acid_c",
            "KEGG: C16525",
            "MetaCyc: CPD-13814; CPD-17188",
            "iRS1563: M_C16525_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.81,
        "deltagerr": 1.62,
        "formula": "C20H35O2",
        "id": "cpd16340",
        "inchikey": "XSXIVVZCUAHUJO-HZJYTTRNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Icosadienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.95",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Icosenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-Eicosenoic acid; (11Z)-Icosenoic acid; (11Z)-eicos-11-enoate; (11Z)-icos-11-enoate; (11Z)-icosenoate; (11Z)-icosenoic acid; (Z)-Icosa-11-enoic acid; (Z)-eicos-11-enoate; 11-(cis )-eiconsenoate; 11-Eicosenoic acid; 11-Icosenoic acid; Eicosenoic acid; Icosenoic acid; cis-11-icosenoic acid; eicosenoate; eicosenoic acid; gondoate; gondoic acid",
            "AlgaGEM: S_Icosenoic_32_acid_c",
            "AraGEM: S_Icosenoic_32_acid_c",
            "KEGG: C16526",
            "MetaCyc: CPD-12189",
            "PlantCyc: CPD-12189"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 323.8,
        "deltagerr": 1.6,
        "formula": "C20H37O2",
        "id": "cpd16341",
        "inchikey": "BITHHVVYSMSWAG-KTKRTIGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Icosenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.95",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adrenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid; (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate; (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid; (7Z,10Z,13Z,16Z)-docosatetraenoate; 7,10,13,16-Docosatetraenoic acid; Adrenic acid; adrenate; adrenic acid",
            "AlgaGEM: S_7_44_10_44_13_44_16_45_Docosatetraenoic_32_acid_c",
            "AraGEM: S_7_44_10_44_13_44_16_45_Docosatetraenoic_32_acid_c",
            "BiGG: adrn",
            "KEGG: C16527",
            "MetaCyc: CPD-13791; CPD-17322"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.09,
        "deltagerr": 2.21,
        "formula": "C22H35O2",
        "id": "cpd16342",
        "inchikey": "TWSWSIQAPQLDBP-DOFZRALJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Adrenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.96",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Behenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Behenoyl-CoA; Docosanoyl-CoA; behenoyl CoA; docosanoyl-CoA",
            "AlgaGEM: S_Docosanoyl_45_CoA_c",
            "AraCyc: CPD-10279",
            "KEGG: C16528",
            "MetaCyc: CPD-10279",
            "PlantCyc: CPD-10279"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -19.07,
        "deltagerr": 2.87,
        "formula": "C43H74N7O17P3S",
        "id": "cpd16343",
        "inchikey": "NDDZLVOCGALPLR-GNSUAQHMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1086.0,
        "name": "Behenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:3.27;1:51:12.61;1:54:0.92;1:55:5.94;1:69:0.83",
        "pkb": "1:51:-3.87;1:61:-1.06;1:63:4.89;1:65:-7.46",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Icosenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-Eicosenoyl-CoA; (11Z)-Icosenoyl-CoA; (11Z)-icos-11-enoyl-CoA; (11Z)-icosenoyl-CoA; Eicosenoyl-CoA; Icosenoyl-CoA",
            "AlgaGEM: S_Icosenoyl_45_CoA_c",
            "AraGEM: S_Icosenoyl_45_CoA_c",
            "KEGG: C16530",
            "MetaCyc: CPD-15363",
            "iRS1563: M_C16530_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -62.37,
        "deltagerr": 2.79,
        "formula": "C41H68N7O17P3S",
        "id": "cpd16344",
        "inchikey": "ZDRKXADSROCWCG-FVLDFCIYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1056.0,
        "name": "Icosenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:3.27;1:49:12.61;1:52:0.92;1:53:5.94;1:67:0.83",
        "pkb": "1:49:-3.87;1:59:-1.06;1:61:4.89;1:63:-7.46",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Docosenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (13Z)-Docosenoyl-CoA; Docosenoyl-CoA",
            "AlgaGEM: S_Docosenoyl_45_CoA_c",
            "AraGEM: S_Docosenoyl_45_CoA_c",
            "KEGG: C16531",
            "iRS1563: M_C16531_c",
            "iRS1597: C16531_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -20.05,
        "deltagerr": 2.93,
        "formula": "C43H72N7O17P3S",
        "id": "cpd16345",
        "inchikey": "OWGHRDKRIGXBJM-SPZFTOIUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1084.0,
        "name": "Docosenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:3.27;1:51:12.61;1:54:0.92;1:55:5.94;1:69:0.83",
        "pkb": "1:51:-3.87;1:61:-1.06;1:63:4.89;1:65:-7.46",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nervonoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (15Z)-Tetracosenoyl-CoA; (Z)-15-tetracosenoyl-CoA; Nervonoyl-CoA; Tetracosenoyl-CoA",
            "AlgaGEM: S_Tetracosenoyl_45_CoA_c",
            "AraCyc: CPD-14269",
            "CornCyc: CPD-14269",
            "KEGG: C16532",
            "MetaCyc: CPD-14269"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 22.26,
        "deltagerr": 3.07,
        "formula": "C45H76N7O17P3S",
        "id": "cpd16346",
        "inchikey": "QHZAQVTVYPHLKK-YVBAAGQKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1112.0,
        "name": "Nervonoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:3.27;1:53:12.61;1:56:0.92;1:57:5.94;1:71:0.83",
        "pkb": "1:53:-3.87;1:63:-1.06;1:65:4.89;1:67:-7.46",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13,16-Docosadienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (13Z,16Z)-Docosa-13,16-dienoic acid; 13,16-Docosadienoic acid",
            "AlgaGEM: S_13_44_16_45_Docosadienoic_32_acid_c",
            "AraGEM: S_13_44_16_45_Docosadienoic_32_acid_c",
            "KEGG: C16533",
            "iRS1563: M_C16533_c",
            "iRS1597: C16533_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 365.13,
        "deltagerr": 1.79,
        "formula": "C22H39O2",
        "id": "cpd16347",
        "inchikey": "HVGRZDASOHMCSK-HZJYTTRNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "13,16-Docosadienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:4.95",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13,16,19-Docosatrienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E,16E,19E)-Docosa-13,16,19-trienoic acid; 13,16,19-Docosatrienoic acid",
            "KEGG: C16534"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 364.14,
        "deltagerr": 1.86,
        "formula": "C22H37O2",
        "id": "cpd16348",
        "inchikey": "WBBQTNCISCKUMU-IUQGRGSQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "13,16,19-Docosatrienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonadecylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonadecanoic acid; Nonadecylic acid; nonadecanoate; nonadecanoic acid",
            "KEGG: C16535",
            "MetaCyc: CPD-18572"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 303.63,
        "deltagerr": 1.55,
        "formula": "C19H37O2",
        "id": "cpd16349",
        "inchikey": "ISYWECDDZWTKFF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Nonadecylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9E-Heptadecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-Heptadec-9-enoic acid; 9E-Heptadecenoic acid",
            "KEGG: C16536"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 260.32,
        "deltagerr": 1.33,
        "formula": "C17H31O2",
        "id": "cpd16350",
        "inchikey": "QSBYPNXLFMSGKH-CMDGGOBGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "9E-Heptadecenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99",
        "pkb": "",
        "smiles": "CCCCCCC/C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentadecylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentadecanoic acid; Pentadecylic acid; n-Pentadecanoic acid; pentadecanoate; pentadecanoic acid",
            "BiGG: ptdca",
            "KEGG: C16537",
            "MetaCyc: CPD-8462"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 219.0,
        "deltagerr": 1.18,
        "formula": "C15H29O2",
        "id": "cpd16351",
        "inchikey": "WQEPLUUGTLDZJY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Pentadecylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-Anhydro-D-mannitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Anhydro-D-mannitol; 1,5-anhydro-D-mannitol; 1,5-anhydromannitol",
            "AraCyc: CPD-9446",
            "BrachyCyc: CPD-9446",
            "CornCyc: CPD-9446",
            "KEGG: C16538",
            "MetaCyc: CPD-9446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.23,
        "deltagerr": 0.35,
        "formula": "C6H12O5",
        "id": "cpd16352",
        "inchikey": "MPCAJMNYNOGXPB-KVTDHHQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "1,5-Anhydro-D-mannitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.62;1:8:14.53;1:10:12.66;1:11:15.13",
        "pkb": "1:6:-4.20;1:7:-3.52;1:8:-3.64;1:10:-3.64;1:11:-2.98",
        "smiles": "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxychlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: 7(1)-Hydroxychlorophyllide a; 7-Hydroxychlorophyllide a; 7-hydroxychlorophyllide a (misleading); 71-hydroxychlorophyllide a",
            "AraCyc: CPD-7015",
            "BrachyCyc: CPD-7015",
            "ChlamyCyc: CPD-7015",
            "KEGG: C16540",
            "MetaCyc: CPD-7015"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H33MgN4O6",
        "id": "cpd16354",
        "inchikey": "QCWXXDQFRHDXNM-IEEIVXFASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 629.0,
        "name": "7-Hydroxychlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.67;1:40:11.66;1:46:14.90",
        "pkb": "1:9:4.77;1:19:2.67;1:41:-8.38;1:43:-7.25;1:46:-2.84",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)[O-])[C@@H](C(=O)OC)C5=O)C(CC)=C1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophyllide b",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophyllide b; chlorophyllide b",
            "AraCyc: CPD-7014",
            "BiGG: chldb",
            "BrachyCyc: CPD-7014",
            "KEGG: C16541",
            "MetaCyc: CPD-7014"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H31MgN4O6",
        "id": "cpd16355",
        "inchikey": "QPDWBRHRBKXUNS-IEEIVXFASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "Chlorophyllide b",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.64;1:40:11.66",
        "pkb": "1:9:4.77;1:19:2.20;1:41:-8.62;1:43:-7.20;1:46:-8.05",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)[O-])[C@@H](C(=O)OC)C5=O)C(CC)=C1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "APC",
        "abstract_compound": null,
        "aliases": [
            "Name: APC",
            "AlgaGEM: S_APC_c",
            "KEGG: C16542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.37,
        "deltagerr": 5.4,
        "formula": "C33H38N4O8",
        "id": "cpd16356",
        "inchikey": "BSVVZICJFYZDJJ-XIFFEERXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "APC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.02;1:37:11.72;1:44:4.66",
        "pkb": "1:7:3.74;1:20:10.58;1:32:-5.05;1:33:-7.73;1:37:-4.24",
        "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC([NH2+]CCCCC(=O)[O-])CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NPC",
        "abstract_compound": null,
        "aliases": [
            "Name: NPC",
            "AlgaGEM: S_NPC_c",
            "KEGG: C16543"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -46.95,
        "deltagerr": 5.31,
        "formula": "C28H31N4O6",
        "id": "cpd16357",
        "inchikey": "APWFTHDYKJHNEV-NDEPHWFRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 519.0,
        "name": "NPC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.01;1:37:11.70",
        "pkb": "1:7:3.80;1:20:9.97;1:32:-5.05;1:33:-7.73;1:37:-4.24",
        "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC([NH3+])CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Hydroxytamoxifen",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Hydroxytamoxifen",
            "AlgaGEM: S_alpha_45_Hydroxytamoxifen_c",
            "KEGG: C16544"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 61.93,
        "deltagerr": 3.07,
        "formula": "C26H30NO2",
        "id": "cpd16358",
        "inchikey": "BPHFBQJMFWCHGH-QPLCGJKRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "alpha-Hydroxytamoxifen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.80",
        "pkb": "1:17:-7.17;1:25:8.76;1:29:-2.88",
        "smiles": "CC(O)/C(=C(\\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tamoxifen N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tamoxifen N-oxide",
            "AlgaGEM: S_Tamoxifen_32_N_45_oxide_c",
            "AraGEM: S_Tamoxifen_32_N_45_oxide_c",
            "KEGG: C16545",
            "iRS1563: M_C16545_c",
            "iRS1597: C16545_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H29NO2",
        "id": "cpd16359",
        "inchikey": "YAASNACECBQAFW-QPLCGJKRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Tamoxifen N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-6.52;1:29:3.27",
        "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCC[N+](C)(C)[O-])cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Desmethyltamoxifen",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Desmethyltamoxifen",
            "AlgaGEM: S_N_45_Desmethyltamoxifen_c",
            "KEGG: C16546"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 355.98,
        "deltagerr": 2.44,
        "formula": "C25H28NO",
        "id": "cpd16360",
        "inchikey": "NYDCDZSEEAUOHN-IZHYLOQSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "N-Desmethyltamoxifen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:-6.98;1:26:9.51",
        "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endoxifen",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-N-desmethyltamoxifen; Endoxifen",
            "AlgaGEM: S_4_45_Hydroxy_45_N_45_desmethyltamoxifen_c",
            "KEGG: C16547"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 306.73,
        "deltagerr": 2.38,
        "formula": "C25H28NO2",
        "id": "cpd16361",
        "inchikey": "MHJBZVSGOZTKRH-IZHYLOQSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Endoxifen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:8.77",
        "pkb": "1:23:-6.98;1:24:-6.47;1:27:9.60",
        "smiles": "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Didesmethyltamoxifen",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Didesmethyltamoxifen",
            "AlgaGEM: S_N_44_N_45_Didesmethyltamoxifen_c",
            "KEGG: C16548"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 328.89,
        "deltagerr": 2.17,
        "formula": "C24H26NO",
        "id": "cpd16362",
        "inchikey": "MCJKBWHDNUSJLW-VHXPQNKSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "N,N-Didesmethyltamoxifen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:-6.51;1:26:9.28",
        "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCC[NH3+])cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Hydroxy-N-desmethyltamoxifen",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Hydroxy-N-desmethyltamoxifen",
            "AlgaGEM: S_alpha_45_Hydroxy_45_N_45_desmethyltamoxifen_c",
            "KEGG: C16549"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 317.63,
        "deltagerr": 2.42,
        "formula": "C25H28NO2",
        "id": "cpd16363",
        "inchikey": "GREXPZNIZPCGIV-IZHYLOQSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "alpha-Hydroxy-N-desmethyltamoxifen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:14.80",
        "pkb": "1:17:-6.98;1:25:9.51;1:28:-2.88",
        "smiles": "C[NH2+]CCOc1ccc(/C(=C(\\c2ccccc2)C(C)O)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dechloroethylifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dechloroethylifosfamide; Dechloroethylcyclophosphamide",
            "AlgaGEM: S_Dechloroethylcyclophosphamide_c",
            "KEGG: C16550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12ClN2O2P",
        "id": "cpd16364",
        "inchikey": "DZKGMGPLDJOVCX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "3-Dechloroethylifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.78",
        "pkb": "",
        "smiles": "O=P1(NCCCl)NCCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alcophosphamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Alcophosphamide",
            "AlgaGEM: S_Alcophosphamide_c",
            "AraGEM: S_Alcophosphamide_c",
            "KEGG: C16551",
            "iRS1563: M_C16551_c",
            "iRS1597: C16551_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H17Cl2N2O3P",
        "id": "cpd16365",
        "inchikey": "BZGFIGVSVQRQBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Alcophosphamide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.15;1:15:16.01",
        "pkb": "1:15:-2.41",
        "smiles": "NP(=O)(OCCCO)N(CCCl)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nornitrogen mustard",
        "abstract_compound": null,
        "aliases": [
            "Name: Nornitrogen mustard",
            "KEGG: C16552"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 82.21,
        "deltagerr": 1.33,
        "formula": "C4H10Cl2N",
        "id": "cpd16366",
        "inchikey": "TXFLGZOGNOOEFZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Nornitrogen mustard",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:8.21",
        "smiles": "ClCC[NH2+]CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyifosfamide",
            "AlgaGEM: S_4_45_Hydroxyifosfamide_c",
            "KEGG: C16553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15Cl2N2O3P",
        "id": "cpd16367",
        "inchikey": "JHUJMHKRHQPBRG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "4-Hydroxyifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.67;1:15:13.40",
        "pkb": "1:15:-3.48",
        "smiles": "O=P1(NCCCl)OCCC(O)N1CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Ketoifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Ketoifosfamide",
            "KEGG: C16554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13Cl2N2O3P",
        "id": "cpd16368",
        "inchikey": "PEZLCTIXHCOEOG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "4-Ketoifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.17",
        "pkb": "1:15:-9.15",
        "smiles": "O=C1CCOP(=O)(NCCCl)N1CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dechloroethylifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dechloroethylifosfamide",
            "AlgaGEM: S_2_45_Dechloroethylifosfamide_c",
            "KEGG: C16555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12ClN2O2P",
        "id": "cpd16369",
        "inchikey": "ROGLJLJCDSTWBN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "2-Dechloroethylifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.48",
        "pkb": "",
        "smiles": "NP1(=O)OCCCN1CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldoifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldoifosfamide",
            "KEGG: C16556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15Cl2N2O3P",
        "id": "cpd16370",
        "inchikey": "IPTJZZUYNOWWHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Aldoifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.30;1:10:16.74",
        "pkb": "1:15:-7.00",
        "smiles": "O=CCCOP(=O)(NCCCl)NCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxyifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxyifosfamide",
            "KEGG: C16557"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14Cl2N2O4P",
        "id": "cpd16371",
        "inchikey": "DNDBVHDNSYHKLI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Carboxyifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.29;1:15:4.49",
        "pkb": "",
        "smiles": "O=C([O-])CCOP(=O)(NCCCl)NCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alcoifosfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Alcoifosfamide",
            "KEGG: C16558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H17Cl2N2O3P",
        "id": "cpd16372",
        "inchikey": "JOAQXFLTMDRBOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Alcoifosfamide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.41;1:15:15.94",
        "pkb": "1:15:-2.41",
        "smiles": "O=P(NCCCl)(NCCCl)OCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isophosphamide mustard",
        "abstract_compound": null,
        "aliases": [
            "Name: Isophosphamide mustard",
            "KEGG: C16559"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10Cl2N2O2P",
        "id": "cpd16373",
        "inchikey": "BKCJZNIZRWYHBN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Isophosphamide mustard",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.85;1:5:5.43",
        "pkb": "",
        "smiles": "O=P([O-])(NCCCl)NCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxylidocaine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxylidocaine",
            "AlgaGEM: S_3_45_Hydroxylidocaine_c",
            "BiGG: 3hlido",
            "JP_Creinhardtii_MSB: M_3hlido_c",
            "KEGG: C16560"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -30.28,
        "deltagerr": 1.93,
        "formula": "C14H23N2O2",
        "id": "cpd16374",
        "inchikey": "PMGUCIDDSCRAMY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "3-Hydroxylidocaine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:13.93;1:18:10.04",
        "pkb": "1:11:-5.34;1:13:7.73;1:18:-5.93",
        "smiles": "CC[NH+](CC)CC(=O)Nc1c(C)ccc(O)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monoethylglycinexylidide",
        "abstract_compound": null,
        "aliases": [
            "Name: Monoethylglycinexylidide",
            "AlgaGEM: S_Monoethylglycinexylidide_c",
            "BiGG: meglyxyl",
            "JP_Creinhardtii_MSB: M_meglyxyl_c; M_meglyxyl_e",
            "KEGG: C16561"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 184.38,
        "deltagerr": 1.63,
        "formula": "C12H19N2O",
        "id": "cpd16375",
        "inchikey": "WRMRXPASUROZGT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Monoethylglycinexylidide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.79",
        "pkb": "1:11:-5.63;1:13:8.58",
        "smiles": "CC[NH2+]CC(=O)Nc1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutathionylspermine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutathionylspermine",
            "KEGG: C16562"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 261.51,
        "deltagerr": 3.1,
        "formula": "C20H44N7O5S",
        "id": "cpd16376",
        "inchikey": "JMWFFJATYDQZCI-HOTGVXAUSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Glutathionylspermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.94;1:7:13.15;1:10:12.56;1:27:9.85",
        "pkb": "1:17:10.86;1:25:9.21;1:29:10.35;1:33:8.11",
        "smiles": "[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(glutathionyl)spermine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(glutathionyl)spermine; N1,N12-Bis(glutathionyl)spermine",
            "KEGG: C16563"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 231.4,
        "deltagerr": 4.05,
        "formula": "C30H58N10O10S2",
        "id": "cpd16377",
        "inchikey": "DTLYCKOAJLQYOS-CMOCDZPBSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 782.0,
        "name": "Bis(glutathionyl)spermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.75;1:20:1.64;1:29:10.46;1:51:2.24",
        "pkb": "1:18:9.37;1:24:10.92;1:42:10.10;1:48:8.90",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(glutathionyl)spermine disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(glutathionyl)spermine disulfide",
            "KEGG: C16564"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 245.48,
        "deltagerr": 9.42,
        "formula": "C30H56N10O10S2",
        "id": "cpd16378",
        "inchikey": "DPWWQTWIXQZMCE-CMOCDZPBSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 780.0,
        "name": "Bis(glutathionyl)spermine disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.99;1:20:1.44;1:32:12.53;1:51:2.05",
        "pkb": "1:18:9.53;1:24:10.79;1:42:10.24;1:48:8.98",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminopropylcadaverine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aminopropylcadaverine; N-3-aminopropyl-1,5-diaminopentane; aminopropylcadaverine",
            "AlgaGEM: S_Aminopropylcadaverine_c",
            "BiGG: na15dap",
            "EcoCyc: CPD0-1065",
            "KEGG: C16565",
            "MetaCyc: CPD0-1065"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 229.65,
        "deltagerr": 1.52,
        "formula": "C8H24N3",
        "id": "cpd16379",
        "inchikey": "QZBYOYPROVGOGE-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Aminopropylcadaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:8.15;1:5:10.68;1:11:10.03",
        "smiles": "[NH3+]CCCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutathionylaminopropylcadaverine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutathionylaminopropylcadaverine",
            "KEGG: C16566"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 199.22,
        "deltagerr": 2.27,
        "formula": "C18H38N6O5S",
        "id": "cpd16380",
        "inchikey": "OPWUFXYXNVOKQD-KBPBESRZSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Glutathionylaminopropylcadaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.94;1:7:13.15;1:10:12.56;1:13:15.55;1:27:9.79",
        "pkb": "1:17:10.76;1:25:9.16;1:30:10.25",
        "smiles": "[NH3+]CCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homotrypanothione",
        "abstract_compound": null,
        "aliases": [
            "Name: Homotrypanothione; N1,N9-Bis(glutathionyl)aminopropylcadaverine",
            "KEGG: C16567"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 168.56,
        "deltagerr": 3.38,
        "formula": "C28H52N9O10S2",
        "id": "cpd16381",
        "inchikey": "XMVRDWGUVWNOBX-MUGJNUQGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 738.0,
        "name": "Homotrypanothione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:12.90;1:8:10.20;1:20:2.24;1:22:9.80;1:45:1.64",
        "pkb": "1:18:9.39;1:36:10.72;1:42:8.91",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homotrypanothione disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Homotrypanothione disulfide",
            "KEGG: C16568"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 181.33,
        "deltagerr": 8.03,
        "formula": "C28H50N9O10S2",
        "id": "cpd16382",
        "inchikey": "RNFGJWAPSRFYAS-MUGJNUQGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "Homotrypanothione disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.85;1:20:1.44;1:25:12.29;1:28:12.74;1:45:2.05",
        "pkb": "1:18:9.00;1:36:10.51;1:42:9.57",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCCCNC(=O)CNC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GX",
        "abstract_compound": null,
        "aliases": [
            "Name: GX; Glycinexylidide",
            "KEGG: C16569"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 136.14,
        "deltagerr": 1.14,
        "formula": "C10H15N2O",
        "id": "cpd16383",
        "inchikey": "IXYVBZOSGGJWCW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "GX",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.79",
        "pkb": "1:12:-6.20;1:13:7.98",
        "smiles": "Cc1cccc(C)c1NC(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dimethyl-4-aminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dimethyl-4-aminophenol; 4-Hydroxy-2,6-dimethylaniline",
            "KEGG: C16570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.8,
        "deltagerr": 1.17,
        "formula": "C8H11NO",
        "id": "cpd16384",
        "inchikey": "GCWYXRHXGLFVFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "3,5-Dimethyl-4-aminophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.62",
        "pkb": "1:2:5.21;1:10:-6.30",
        "smiles": "Cc1cc(O)cc(C)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-3-methylbenzate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-methylbenzate"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H44N7O5S",
        "id": "cpd16385",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "2-Amino-3-methylbenzate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "3-Hydroxymonoethylglycinexylidide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxymonoethylglycinexylidide",
            "KEGG: C16572"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 135.14,
        "deltagerr": 1.65,
        "formula": "C12H19N2O2",
        "id": "cpd16386",
        "inchikey": "YITCMQBVWIHTTA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "3-Hydroxymonoethylglycinexylidide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.94;1:16:10.05",
        "pkb": "1:11:-5.65;1:13:8.55;1:16:-5.93",
        "smiles": "CC[NH2+]CC(=O)Nc1c(C)ccc(O)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-Hydroxyropivacaine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-Hydroxyropivacaine",
            "KEGG: C16573"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 221.72,
        "deltagerr": 2.35,
        "formula": "C17H27N2O2",
        "id": "cpd16387",
        "inchikey": "IXOVDWXTIIYVOJ-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "3'-Hydroxyropivacaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.77;1:21:10.04",
        "pkb": "1:2:7.71;1:8:-4.88;1:21:-5.93",
        "smiles": "CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)ccc(O)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Hydroxyropivacaine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Hydroxyropivacaine",
            "KEGG: C16574"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 221.64,
        "deltagerr": 2.35,
        "formula": "C17H27N2O2",
        "id": "cpd16388",
        "inchikey": "BWDXZCNWLNJBBI-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "4'-Hydroxyropivacaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.66;1:21:9.69",
        "pkb": "1:2:7.75;1:8:-4.83;1:21:-5.94",
        "smiles": "CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cc(O)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2',6'-Pipecoloxylidide",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2',6'-Pipecoloxylidide",
            "KEGG: C16575"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 207.83,
        "deltagerr": 2.36,
        "formula": "C14H21N2O",
        "id": "cpd16389",
        "inchikey": "SILRCGDPZGQJOQ-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "(S)-2',6'-Pipecoloxylidide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.63",
        "pkb": "1:2:8.57;1:7:-5.04",
        "smiles": "Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norcodeine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Desmethylcodeine; Norcodeine",
            "AlgaGEM: S_Norcodeine_c",
            "KEGG: C16576"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO3",
        "id": "cpd16390",
        "inchikey": "HKOIXWVRNLGFOR-KOFBORESSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "Norcodeine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.78",
        "pkb": "1:10:-5.50;1:16:10.07;1:18:-3.33;1:20:-4.77",
        "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Codeine-6-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Codeine-6-glucuronide",
            "AlgaGEM: S_Codeine_45_6_45_glucuronide_c",
            "KEGG: C16577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H29NO9",
        "id": "cpd16391",
        "inchikey": "CRWVOYRJXPDBPM-HSCJLHHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 474.0,
        "name": "Codeine-6-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.81;1:7:13.28;1:8:2.87;1:11:14.76;1:12:12.23",
        "pkb": "1:2:-4.17;1:7:-3.73;1:11:-3.69;1:12:-3.95;1:28:9.19;1:30:-5.03",
        "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morphine-6-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Morphine-6-glucuronide",
            "AlgaGEM: S_Morphine_45_6_45_glucuronide_c",
            "KEGG: C16578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H27NO9",
        "id": "cpd16392",
        "inchikey": "GNJCUHZOSOYIEC-GAROZEBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Morphine-6-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.81;1:7:13.28;1:8:2.87;1:11:14.76;1:12:12.23;1:32:10.25",
        "pkb": "1:7:-3.73;1:11:-3.69;1:12:-3.95;1:28:9.12;1:30:-4.49;1:32:-5.08",
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyfelbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyfelbamate",
            "AlgaGEM: S_2_45_Hydroxyfelbamate_c",
            "KEGG: C16582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -174.66,
        "deltagerr": 1.54,
        "formula": "C11H14N2O5",
        "id": "cpd16393",
        "inchikey": "VTXNIAJKDLEHGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "2-Hydroxyfelbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.96;1:16:15.45;1:18:12.51",
        "pkb": "1:18:-3.89",
        "smiles": "NC(=O)OCC(O)(COC(N)=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroxyfelbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Hydroxyfelbamate",
            "AlgaGEM: S_p_45_Hydroxyfelbamate_c",
            "KEGG: C16584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -174.68,
        "deltagerr": 1.56,
        "formula": "C11H14N2O5",
        "id": "cpd16394",
        "inchikey": "PXBZEVLDFAKFLV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "p-Hydroxyfelbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.07;1:16:15.55;1:18:9.50",
        "pkb": "1:18:-5.96",
        "smiles": "NC(=O)OCC(COC(N)=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Phenyl-1,3-propanediol monocarbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenyl-1,3-propanediol monocarbamate",
            "AlgaGEM: S_2_45_Phenyl_45_1_44_3_45_propanediol_32_monocarbamate_c",
            "AraGEM: S_2_45_Phenyl_45_1_44_3_45_propanediol_32_monocarbamate_c",
            "KEGG: C16586",
            "iRS1563: M_C16586_c",
            "iRS1597: C16586_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.14,
        "deltagerr": 1.04,
        "formula": "C10H13NO3",
        "id": "cpd16395",
        "inchikey": "JQVQIZWJBLGVRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2-Phenyl-1,3-propanediol monocarbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.09;1:13:15.84",
        "pkb": "1:8:-2.66",
        "smiles": "NC(=O)OCC(CO)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carbamoyl-2-phenylpropionaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carbamoyl-2-phenylpropionaldehyde",
            "AlgaGEM: S_3_45_Carbamoyl_45_2_45_phenylpropionaldehyde_c",
            "AraGEM: S_3_45_Carbamoyl_45_2_45_phenylpropionaldehyde_c",
            "KEGG: C16587",
            "TS_Athaliana: met371_c",
            "iRS1563: M_C16587_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.66,
        "deltagerr": 1.03,
        "formula": "C10H11NO3",
        "id": "cpd16396",
        "inchikey": "XUCMSYZLYLONTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "3-Carbamoyl-2-phenylpropionaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.90;1:13:15.92",
        "pkb": "1:8:-7.18",
        "smiles": "NC(=O)OCC(C=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxoheptanedionic acid; 2-Oxopimelate; 2-oxoheptanedionic acid; 2-oxopimelate; alpha-Ketopimelate; alpha-ketopimelate",
            "KEGG: C16588",
            "MetaCyc: CPD-291"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -109.08,
        "deltagerr": 0.45,
        "formula": "C7H8O5",
        "id": "cpd16397",
        "inchikey": "HABHUTWTLGRDDU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "2-Oxopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.99;1:11:4.17",
        "pkb": "1:5:-9.66",
        "smiles": "O=C([O-])CCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxosuberate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxooctanedionic acid; 2-Oxosuberate; 2-oxooctanedionic acid; 2-oxosuberate; alpha-Ketosuberate; alpha-ketosuberate",
            "KEGG: C16589",
            "MetaCyc: CPD-337"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -87.92,
        "deltagerr": 0.51,
        "formula": "C8H10O5",
        "id": "cpd16398",
        "inchikey": "HAGOOZVJLSSXGZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2-Oxosuberate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.11;1:12:4.29",
        "pkb": "1:5:-9.66",
        "smiles": "O=C([O-])CCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carbamoyl-2-phenylpropionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carbamoyl-2-phenylpropionic acid",
            "KEGG: C16591",
            "TS_Athaliana: met372_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.36,
        "deltagerr": 1.03,
        "formula": "C10H10NO4",
        "id": "cpd16399",
        "inchikey": "AYRIVCKWIAUVOO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "3-Carbamoyl-2-phenylpropionic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:15.30;1:15:4.08",
        "pkb": "",
        "smiles": "NC(=O)OCC(C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atropaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylpropenal; Atropaldehyde",
            "KEGG: C16592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.76,
        "deltagerr": 0.77,
        "formula": "C9H8O",
        "id": "cpd16400",
        "inchikey": "ZFBRJUBOJXNIQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Atropaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.56",
        "smiles": "C=C(C=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one",
            "AlgaGEM: S_4_45_Hydroxy_45_5_45_phenyltetrahydro_45_1_44_3_45_oxazin_45_2_45_one_c",
            "AraGEM: S_4_45_Hydroxy_45_5_45_phenyltetrahydro_45_1_44_3_45_oxazin_45_2_45_one_c",
            "KEGG: C16595",
            "TS_Athaliana: met373_c",
            "iRS1563: M_C16595_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.16,
        "deltagerr": 1.37,
        "formula": "C10H11NO3",
        "id": "cpd16401",
        "inchikey": "XZZMJRBYVRSAOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.88;1:14:12.72",
        "pkb": "1:14:-3.54",
        "smiles": "O=C1NC(O)C(c2ccccc2)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Phenyl-1,3-oxazinane-2,4-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Phenyl-1,3-oxazinane-2,4-dione",
            "AlgaGEM: S_5_45_Phenyl_45_1_44_3_45_oxazinane_45_2_44_4_45_dione_c",
            "AraGEM: S_5_45_Phenyl_45_1_44_3_45_oxazinane_45_2_44_4_45_dione_c",
            "KEGG: C16596",
            "TS_Athaliana: met374_c",
            "iRS1563: M_C16596_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.6,
        "deltagerr": 1.35,
        "formula": "C10H9NO3",
        "id": "cpd16402",
        "inchikey": "YPIQXPKZXKWWSZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "5-Phenyl-1,3-oxazinane-2,4-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:10.48",
        "pkb": "",
        "smiles": "O=C1NC(=O)C(c2ccccc2)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxypentane-1,2,5-tricarboxylate",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tih2cit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9O7",
        "id": "cpd16403",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "1-Hydroxypentane-1,2,5-tricarboxylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-Hydroxyhexane-1,2,6-tricarboxylate",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tih3cit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11O7",
        "id": "cpd16404",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "1-Hydroxyhexane-1,2,6-tricarboxylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-Hydroxycarbamazepine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxycarbamazepine",
            "AlgaGEM: S_2_45_Hydroxycarbamazepine_c",
            "KEGG: C16601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.54,
        "deltagerr": 2.82,
        "formula": "C15H12N2O2",
        "id": "cpd16405",
        "inchikey": "VPZIYMMSJFWLSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "2-Hydroxycarbamazepine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.96;1:19:9.15",
        "pkb": "1:17:-3.63;1:19:-5.97",
        "smiles": "NC(=O)N1c2ccccc2C=Cc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxycarbamazepine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxycarbamazepine",
            "AlgaGEM: S_3_45_Hydroxycarbamazepine_c",
            "KEGG: C16602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.55,
        "deltagerr": 2.82,
        "formula": "C15H12N2O2",
        "id": "cpd16406",
        "inchikey": "QQCFBZCATDIWTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "3-Hydroxycarbamazepine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.96;1:19:9.19",
        "pkb": "1:17:-3.85;1:19:-5.98",
        "smiles": "NC(=O)N1c2ccccc2C=Cc2ccc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxycarbamazepine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxycarbamazepine",
            "KEGG: C16603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.3,
        "deltagerr": 3.04,
        "formula": "C15H12N2O3",
        "id": "cpd16407",
        "inchikey": "YITIUNLDWDJVSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "2,3-Dihydroxycarbamazepine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.96;1:19:8.98;1:20:12.34",
        "pkb": "1:17:-3.72;1:19:-6.30;1:20:-6.32",
        "smiles": "NC(=O)N1c2ccccc2C=Cc2cc(O)c(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyiminostilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyiminostilbene",
            "AlgaGEM: S_2_45_Hydroxyiminostilbene_c",
            "KEGG: C16604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.91,
        "deltagerr": 3.06,
        "formula": "C14H11NO",
        "id": "cpd16408",
        "inchikey": "FKCUOSGTQJAUQX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "2-Hydroxyiminostilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.88",
        "pkb": "1:2:1.77;1:16:-6.34",
        "smiles": "Oc1ccc2c(c1)C=Cc1ccccc1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2H-Dibenz[b,f]azepin-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2H-Dibenz[b,f]azepin-2-one",
            "KEGG: C16605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.2,
        "deltagerr": 2.38,
        "formula": "C14H9NO",
        "id": "cpd16409",
        "inchikey": "CVKDTTCYQAJIAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "2H-Dibenz[b,f]azepin-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:3.52",
        "smiles": "O=c1ccc2nc3ccccc3ccc-2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbamazepine-o-quinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbamazepine-o-quinone",
            "KEGG: C16606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.88,
        "deltagerr": 2.61,
        "formula": "C15H10N2O3",
        "id": "cpd16410",
        "inchikey": "GONNJNYLBPEEPH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Carbamazepine-o-quinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.96",
        "pkb": "1:17:-3.06;1:19:-6.63",
        "smiles": "NC(=O)n1c2cc(=O)c(=O)cc-2ccc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citalopram N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Citalopram N-oxide",
            "BiGG: citalo",
            "JP_Creinhardtii_MSB: M_citalo_c",
            "KEGG: C16607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H21FN2O2",
        "id": "cpd16411",
        "inchikey": "DIOGFDCEWUUSBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Citalopram N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-4.27;1:25:4.16",
        "smiles": "C[N+](C)([O-])CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylcitalopram",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylcitalopram",
            "AlgaGEM: S_Demethylcitalopram_c",
            "BiGG: dmcital",
            "JP_Creinhardtii_MSB: M_dmcital_c",
            "KEGG: C16608"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 16.31,
        "deltagerr": 5.58,
        "formula": "C19H20FN2O",
        "id": "cpd16412",
        "inchikey": "PTJADDMMFYXMMG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Demethylcitalopram",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-4.27;1:22:10.54",
        "smiles": "C[NH2+]CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Didemethylcitalopram",
        "abstract_compound": null,
        "aliases": [
            "Name: Didemethylcitalopram",
            "AlgaGEM: S_Didemethylcitalopram_c",
            "BiGG: ddmcital",
            "JP_Creinhardtii_MSB: M_ddmcital_c",
            "KEGG: C16609"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 7.76,
        "deltagerr": 5.51,
        "formula": "C18H18FN2O",
        "id": "cpd16413",
        "inchikey": "RKUKMUWCRLRPEJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Didemethylcitalopram",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-4.27;1:22:10.20",
        "smiles": "N#Cc1ccc2c(c1)COC2(CCC[NH3+])c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citalopram propionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Citalopram propionic acid",
            "BiGG: citalppa",
            "JP_Creinhardtii_MSB: M_citalppa_c",
            "KEGG: C16610"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.71,
        "deltagerr": 5.5,
        "formula": "C18H13FNO3",
        "id": "cpd16414",
        "inchikey": "JSYNRZJODZWUKX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Citalopram propionic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:22:3.64",
        "pkb": "1:3:-4.26",
        "smiles": "N#Cc1ccc2c(c1)COC2(CCC(=O)[O-])c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citalopram alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Citalopram alcohol",
            "KEGG: C16611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.87,
        "deltagerr": 5.51,
        "formula": "C19H18FNO2",
        "id": "cpd16415",
        "inchikey": "PWOQCUKWOSNQHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Citalopram alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:23:16.84",
        "pkb": "1:3:-4.26;1:23:-1.99",
        "smiles": "N#Cc1ccc2c(c1)COC2(CCCCO)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citalopram aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Citalopram aldehyde",
            "AlgaGEM: S_Citalopram_32_aldehyde_c",
            "BiGG: citalald",
            "JP_Creinhardtii_MSB: M_citalald_c",
            "KEGG: C16612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.01,
        "deltagerr": 5.5,
        "formula": "C18H14FNO2",
        "id": "cpd16416",
        "inchikey": "BBYAFETUIKMLSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Citalopram aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:20:16.60",
        "pkb": "1:3:-4.26;1:22:-6.95",
        "smiles": "N#Cc1ccc2c(c1)COC2(CCC=O)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Thiourate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Thiourate; 6-Thiouric acid",
            "AraGEM: S_6_45_Thiourate_c",
            "KEGG: C16613",
            "iRS1597: C16613_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4N4O2S",
        "id": "cpd16417",
        "inchikey": "SXHQUGJSTGOXMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "6-Thiourate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:7.50;1:3:13.72;1:7:10.41;1:9:8.42",
        "pkb": "",
        "smiles": "O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylmercaptopurine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N4S",
        "id": "cpd16418",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "6-Methylmercaptopurine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "6-Methylthioinosine-5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methylthioinosine-5'-monophosphate; 6-Methylthiopurine 5'-monophosphate ribonucleotide",
            "AlgaGEM: S_6_45_Methylthiopurine_32_5_39__45_monophosphate_32_ribonucleotide_c",
            "AraGEM: S_6_45_Methylthiopurine_32_5_39__45_monophosphate_32_ribonucleotide_c",
            "KEGG: C16615",
            "TS_Athaliana: met376_c",
            "iRS1563: M_C16615_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -117.64,
        "deltagerr": 1.35,
        "formula": "C11H13N4O7PS",
        "id": "cpd16419",
        "inchikey": "BMYFUCYXRGTQQL-IOSLPCCCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "6-Methylthioinosine-5'-monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:21:1.22;1:22:6.25",
        "pkb": "1:7:-4.98;1:9:-1.77;1:14:-3.85;1:15:3.32;1:18:-3.67",
        "smiles": "CSc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Thioinosine-5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Mercaptopurine ribonucleoside 5'-diphosphate; 6-Thioinosine-5'-diphosphate",
            "KEGG: C16616",
            "TS_Athaliana: met377_c"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -468.63,
        "deltagerr": 3.08,
        "formula": "C10H11N4O10P2S",
        "id": "cpd16420",
        "inchikey": "MHJZYMCYLFGDRD-KQYNXXCUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "6-Thioinosine-5'-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.46;1:16:7.78;1:18:13.98;1:22:3.21;1:25:1.78;1:27:7.17",
        "pkb": "1:9:-0.20;1:14:-3.85;1:15:-2.18;1:18:-3.67",
        "smiles": "O=P([O-])([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Thioinosine-5'-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Mercaptopurine ribonucleoside triphosphate; 6-Thioinosine-5'-triphosphate",
            "AlgaGEM: S_6_45_Mercaptopurine_32_ribonucleoside_32_triphosphate_c",
            "AraGEM: S_6_45_Mercaptopurine_32_ribonucleoside_32_triphosphate_c",
            "KEGG: C16617",
            "TS_Athaliana: met378_c",
            "iRS1563: M_C16617_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -676.63,
        "deltagerr": 3.09,
        "formula": "C10H11N4O13P3S",
        "id": "cpd16421",
        "inchikey": "GQNRDWAOABGWGP-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 521.0,
        "name": "6-Thioinosine-5'-triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.60;1:16:7.78;1:22:3.30;1:27:0.93;1:29:2.53;1:31:7.17",
        "pkb": "1:9:-0.23;1:14:-3.85;1:15:-2.18",
        "smiles": "O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Thioxanthine 5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Thioxanthine 5'-monophosphate",
            "AlgaGEM: S_6_45_Thioxanthine_32_5_39__45_monophosphate_c",
            "AraGEM: S_6_45_Thioxanthine_32_5_39__45_monophosphate_c",
            "BiGG: 6txan5mp",
            "JP_Creinhardtii_MSB: M_6txan5mp_c",
            "KEGG: C16618"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N4O8PS",
        "id": "cpd16422",
        "inchikey": "WMRIOGFRJLQENF-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "6-Thioxanthine 5'-monophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.52;1:14:12.45;1:15:9.82;1:18:13.84;1:21:1.38;1:22:6.25",
        "pkb": "1:7:-4.68;1:9:0.70;1:14:-3.85;1:18:-3.67",
        "smiles": "O=c1[nH]c(=S)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Thioguanosine monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Thioguanosine monophosphate",
            "AlgaGEM: S_6_45_Thioguanosine_32_monophosphate_c",
            "AraGEM: S_6_45_Thioguanosine_32_monophosphate_c",
            "BiGG: 6tgsnmp",
            "JP_Creinhardtii_MSB: M_6tgsnmp_c",
            "KEGG: C16619"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O7PS",
        "id": "cpd16423",
        "inchikey": "BPZXYEUJBFHASJ-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "6-Thioguanosine monophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.37;1:14:13.15;1:18:14.04;1:21:0.64;1:22:1.35",
        "pkb": "1:6:-3.62;1:9:3.79;1:14:-3.85;1:15:6.25;1:18:-3.67;1:24:-9.27",
        "smiles": "Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylthioguanosine monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methylthioguanosine monophosphate",
            "KEGG: C16620"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -249.49,
        "deltagerr": 3.15,
        "formula": "C11H14N5O7PS",
        "id": "cpd16424",
        "inchikey": "QJRQZGPABIMRAZ-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "6-Methylthioguanosine monophosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.46;1:18:13.98;1:21:1.23;1:22:6.28;1:24:16.46",
        "pkb": "1:6:-9.78;1:9:-1.33;1:14:-3.85;1:15:5.10;1:18:-3.67;1:24:-7.40",
        "smiles": "CSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-4-nitroimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-nitroimidazole",
            "KEGG: C16621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N3O2",
        "id": "cpd16425",
        "inchikey": "HSCOLDQJZRZQMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "1-Methyl-4-nitroimidazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:1.13",
        "smiles": "Cn1cnc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacetylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Diacetylhydrazine; N,N'-Diacetylhydrazine",
            "KEGG: C16622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.47,
        "deltagerr": 0.89,
        "formula": "C4H8N2O2",
        "id": "cpd16426",
        "inchikey": "ZLHNYIHIHQEHJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "Diacetylhydrazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.83;1:5:12.44",
        "pkb": "1:3:-4.62",
        "smiles": "CC(=O)NNC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isonicotinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isonicotinuric acid; Isonicotinylglycine",
            "KEGG: C16623"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.53,
        "deltagerr": 0.84,
        "formula": "C8H7N2O3",
        "id": "cpd16427",
        "inchikey": "HKCLSDCBERVTCT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Isonicotinylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.25;1:11:2.87",
        "pkb": "1:6:3.57;1:12:-3.60",
        "smiles": "O=C([O-])CNC(=O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoniazid pyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoniazid pyruvate",
            "KEGG: C16624"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -43.96,
        "deltagerr": 3.6,
        "formula": "C9H8N3O3",
        "id": "cpd16428",
        "inchikey": "ZGGPNDKKJIWQJU-IZZDOVSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Isoniazid pyruvate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:9.88;1:14:1.90",
        "pkb": "1:9:-4.03;1:10:3.60",
        "smiles": "C/C(=N\\NC(=O)c1ccncc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoniazid alpha-ketoglutaric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoniazid alpha-ketoglutaric acid",
            "KEGG: C16625"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -120.17,
        "deltagerr": 3.6,
        "formula": "C11H9N3O5",
        "id": "cpd16429",
        "inchikey": "CCBSJXHUMYNUKH-MDWZMJQESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Isoniazid alpha-ketoglutaric acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:9.88;1:14:1.93;1:19:2.94",
        "pkb": "1:9:-4.13;1:10:4.09",
        "smiles": "O=C([O-])CC/C(=N\\NC(=O)c1ccncc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albendazole sulfone",
        "abstract_compound": null,
        "aliases": [
            "Name: Albendazole sulfone",
            "KEGG: C16626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O4S",
        "id": "cpd16430",
        "inchikey": "CLSJYOLYMZNKJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Albendazole sulfone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:17.31;1:15:8.72;1:16:13.91",
        "pkb": "1:13:2.74;1:16:-1.87",
        "smiles": "CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albendazole-2-aminosulfone",
        "abstract_compound": null,
        "aliases": [
            "Name: Albendazole-2-aminosulfone",
            "KEGG: C16627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O2S",
        "id": "cpd16431",
        "inchikey": "WTPBIYSMFKUQKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Albendazole-2-aminosulfone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:17.30;1:15:11.55",
        "pkb": "1:13:6.56;1:16:-6.18",
        "smiles": "CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albendazole-beta-hydroxysulphone",
        "abstract_compound": null,
        "aliases": [
            "Name: Albendazole-beta-hydroxysulphone",
            "KEGG: C16628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O5S",
        "id": "cpd16432",
        "inchikey": "HXRHOFREEVMBGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Albendazole-beta-hydroxysulphone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:16.41;1:13:14.69;1:16:8.71;1:17:13.83",
        "pkb": "1:13:-2.93;1:14:2.74;1:17:-1.87",
        "smiles": "COC(=O)Nc1nc2cc(S(=O)(=O)CC(C)O)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albendazole-gamma-hydroxysulphone",
        "abstract_compound": null,
        "aliases": [
            "Name: Albendazole-gamma-hydroxysulphone",
            "KEGG: C16629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O5S",
        "id": "cpd16433",
        "inchikey": "OZBZMHKHSDPUGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Albendazole-gamma-hydroxysulphone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.46;1:13:16.48;1:16:8.72;1:17:13.90",
        "pkb": "1:13:-2.39;1:14:2.74;1:17:-1.87",
        "smiles": "COC(=O)Nc1nc2cc(S(=O)(=O)CCCO)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Fluorodihydrouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Dihydro-5-fluorouracil; 5-Fluorodihydrouracil",
            "AlgaGEM: S_5_44_6_45_Dihydro_45_5_45_fluorouracil_c",
            "AraGEM: S_5_44_6_45_Dihydro_45_5_45_fluorouracil_c",
            "BiGG: 56dh5flura",
            "JP_Creinhardtii_MSB: M_56dh5flura_c",
            "KEGG: C16630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5FN2O2",
        "id": "cpd16434",
        "inchikey": "RAIRJKWTBBDDAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "5-Fluorodihydrouracil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:16.05;1:3:10.66;1:8:19.35",
        "pkb": "1:9:-8.42",
        "smiles": "O=C1NCC(F)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Fluoro-3-ureidopropionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Fluoro-3-ureidopropionic acid; alpha-Fluoro-beta-ureidopropionic acid",
            "AlgaGEM: S_alpha_45_Fluoro_45_beta_45_ureidopropionic_32_acid_c",
            "AraGEM: S_alpha_45_Fluoro_45_beta_45_ureidopropionic_32_acid_c",
            "BiGG: aflburppa",
            "JP_Creinhardtii_MSB: M_aflburppa_c",
            "KEGG: C16631"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6FN2O3",
        "id": "cpd16435",
        "inchikey": "FKTHAKABFGARQH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "2-Fluoro-3-ureidopropionic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:14.60;1:7:3.52",
        "pkb": "1:1:-2.17",
        "smiles": "NC(=O)NCC(F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Fluoro-beta-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-2-fluoropropionic acid; alpha-Fluoro-beta-alanine",
            "AlgaGEM: S_alpha_45_Fluoro_45_beta_45_alanine_c",
            "AraGEM: S_alpha_45_Fluoro_45_beta_45_alanine_c",
            "BiGG: aflbala",
            "JP_Creinhardtii_MSB: M_aflbala_c",
            "KEGG: C16632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6FNO2",
        "id": "cpd16436",
        "inchikey": "OJQNRNQELNLWHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "alpha-Fluoro-beta-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:2.97",
        "pkb": "1:1:9.00",
        "smiles": "[NH3+]CC(F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Fluorouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Fluorouridine; 5-fluorouridine",
            "AlgaGEM: S_5_45_Fluorouridine_c",
            "EcoCyc: CPD0-2367",
            "KEGG: C16633",
            "MetaCyc: CPD0-2367",
            "PlantCyc: CPD0-2367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.52,
        "deltagerr": 1.41,
        "formula": "C9H11FN2O6",
        "id": "cpd16437",
        "inchikey": "FHIDNBAQOFJWCA-UAKXSSHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "5-Fluorouridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.07;1:13:13.97;1:16:14.80;1:18:12.62",
        "pkb": "1:3:-4.33;1:13:-3.66;1:16:-2.98;1:17:-7.83;1:18:-3.79",
        "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Fluorouridine monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Fluorouridine monophosphate",
            "AlgaGEM: S_5_45_Fluorouridine_32_monophosphate_c",
            "AraGEM: S_5_45_Fluorouridine_32_monophosphate_c",
            "BiGG: 5flurimp",
            "JP_Creinhardtii_MSB: M_5flurimp_c",
            "KEGG: C16634"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -324.11,
        "deltagerr": 1.41,
        "formula": "C9H10FN2O9P",
        "id": "cpd16438",
        "inchikey": "RNBMPPYRHNWTMA-UAKXSSHOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "5-Fluorouridine monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.08;1:13:14.07;1:19:1.23;1:20:6.24;1:22:12.62",
        "pkb": "1:3:-4.33;1:13:-3.66;1:17:-7.83;1:22:-3.79",
        "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Deoxy-5-fluorocytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Deoxy-5-fluorocytidine",
            "AlgaGEM: S_5_39__45_Deoxy_45_5_45_fluorocytidine_c",
            "AraGEM: S_5_39__45_Deoxy_45_5_45_fluorocytidine_c",
            "KEGG: C16635",
            "iRS1563: M_C16635_c",
            "iRS1597: C16635_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.53,
        "deltagerr": 1.42,
        "formula": "C9H12FN3O4",
        "id": "cpd16439",
        "inchikey": "YSNABXSEHNLERR-ZIYNGMLESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "5'-Deoxy-5-fluorocytidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.09;1:16:18.68;1:17:12.59",
        "pkb": "1:3:-4.79;1:9:1.76;1:13:-3.63;1:17:-3.79",
        "smiles": "C[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA(Sec)",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA(Sec)",
            "KEGG: C16636",
            "iRS1563: M_C16636_c",
            "iRS1597: C16636_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O2S",
        "id": "cpd16440",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "tRNA(Sec)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxyribose-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxy-alpha-D-ribose-1-phosphate; 5-Deoxyribose-1-phosphate; 5-deoxy-alpha-ribose 1-phosphate",
            "KEGG: C16637",
            "MetaCyc: CPD-15199"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -255.97,
        "deltagerr": 0.39,
        "formula": "C5H9O7P",
        "id": "cpd16441",
        "inchikey": "XXQFKXPJJNBLSU-TXICZTDVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "5-Deoxyribose-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.31;1:7:13.98;1:11:1.16;1:12:6.22",
        "pkb": "1:2:-4.38;1:6:-3.96;1:7:-3.64",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phosphoseryl-tRNA(Sec)",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phosphoseryl-tRNA(Sec)",
            "KEGG: C16638"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28NO21P3R3",
        "id": "cpd16442",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "O-Phosphoseryl-tRNA(Sec)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Ribofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Ribofuranose; beta-D-ribofuranose",
            "AraCyc: CPD0-1108",
            "BrachyCyc: CPD0-1108",
            "CornCyc: CPD0-1108",
            "KEGG: C16639",
            "MetaCyc: CPD0-1108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.9,
        "deltagerr": 0.31,
        "formula": "C5H10O5",
        "id": "cpd16443",
        "inchikey": "HMFHBZSHGGEWLO-TXICZTDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-D-Ribofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.90;1:8:14.86;1:9:14.15;1:10:11.31",
        "pkb": "1:3:-4.39;1:6:-3.68;1:8:-2.98;1:9:-3.94;1:10:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CAI-1",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hydroxytridecan-4-one; CAI-1; Cholerae autoinducer-1",
            "KEGG: C16640",
            "MetaCyc: CPD-10786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 198.41,
        "deltagerr": 0.92,
        "formula": "C13H26O2",
        "id": "cpd16444",
        "inchikey": "OWRHIIOUJRCXDH-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "CAI-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.42",
        "pkb": "1:14:-3.49;1:15:-7.94",
        "smiles": "CCCCCCCCCC(=O)[C@@H](O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irinotecan",
        "abstract_compound": null,
        "aliases": [
            "Name: Irinotecan; irinotecan",
            "AlgaGEM: S_Irinotecan_c",
            "KEGG: C16641",
            "MetaCyc: CPD-21277"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -2.7,
        "deltagerr": 5.87,
        "formula": "C33H39N4O6",
        "id": "cpd16445",
        "inchikey": "UWKQSNNFCGGAFS-XIFFEERXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "Irinotecan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.01;1:42:11.69",
        "pkb": "1:7:3.80;1:20:9.47;1:37:-5.05;1:38:-7.73;1:42:-4.24",
        "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morphine-3-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Morphine-3-glucuronide",
            "AlgaGEM: S_Morphine_45_3_45_glucuronide_c",
            "KEGG: C16643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H27NO9",
        "id": "cpd16446",
        "inchikey": "WAEXKFONHRHFBZ-ZXDZBKESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Morphine-3-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.80;1:7:13.17;1:8:2.67;1:11:14.80;1:12:12.21;1:30:13.86",
        "pkb": "1:2:-4.47;1:7:-3.73;1:11:-3.69;1:12:-3.95;1:28:9.17;1:30:-3.33",
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-Dimethoxyphenyl)ethane-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-Dimethoxyphenyl)ethane-1,2-diol; 1-(3,4-dimethoxylphenyl)ethane-1,2-diol",
            "KEGG: C16644",
            "MetaCyc: CPD-5702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.62,
        "deltagerr": 1.76,
        "formula": "C10H14O4",
        "id": "cpd16447",
        "inchikey": "KFMXFWBXSCYUCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "1-(3,4-Dimethoxyphenyl)ethane-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.61;1:9:15.57",
        "pkb": "1:5:-3.38;1:9:-2.98;1:11:-5.32;1:12:-4.59",
        "smiles": "COc1ccc(C(O)CO)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13Z,16Z)-Docosadi-13,16-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (13Z,16Z)-Docosadi-13,16-enoyl-CoA",
            "AlgaGEM: S__40_13Z_44_16Z_41__45_Docosadi_45_13_44_16_45_enoyl_45_CoA_c",
            "AraGEM: S__40_13Z_44_16Z_41__45_Docosadi_45_13_44_16_45_enoyl_45_CoA_c",
            "KEGG: C16645",
            "iRS1563: M_C16645_c",
            "iRS1597: C16645_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -708.71,
        "deltagerr": 4.11,
        "formula": "C43H70N7O17P3S",
        "id": "cpd16448",
        "inchikey": "ZLXWEKYVHIYDIY-HCUKIJCOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1082.0,
        "name": "(13Z,16Z)-Docosadi-13,16-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:44:3.27;1:51:12.61;1:54:0.92;1:55:5.94;1:69:0.83",
        "pkb": "1:51:-3.87;1:61:-1.06;1:63:4.89;1:65:-7.46",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Diethylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Diethylglycine",
            "BiGG: degly",
            "JP_Creinhardtii_MSB: M_degly_e",
            "KEGG: C16647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.04,
        "deltagerr": 1.22,
        "formula": "C6H13NO2",
        "id": "cpd16449",
        "inchikey": "SGXDXUYKISDCAZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "N,N-Diethylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.06",
        "pkb": "1:5:10.23",
        "smiles": "CC[NH+](CC)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Ene-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Propyl-4-pentenoic acid; 4-En-valproic acid; 4-Ene-VPA",
            "KEGG: C16648"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 71.02,
        "deltagerr": 0.63,
        "formula": "C8H13O2",
        "id": "cpd16450",
        "inchikey": "UMYDNZXEHYSVFY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "4-Ene-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.06",
        "pkb": "",
        "smiles": "C=CCC(CCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-OH-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Propyl-4-hydroxypentanoic acid; 4-Hydroxyvalproic acid; 4-OH-VPA",
            "KEGG: C16649"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.06,
        "deltagerr": 0.47,
        "formula": "C8H15O3",
        "id": "cpd16451",
        "inchikey": "OASKNPCLIHUTTL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "4-OH-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.82;1:11:15.66",
        "pkb": "1:11:-2.52",
        "smiles": "CCCC(CC(C)O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-OH-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Propyl-5-hydroxypentanoic acid; 5-Hydroxyvalproic acid; 5-OH-VPA",
            "KEGG: C16650"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 34.01,
        "deltagerr": 0.47,
        "formula": "C8H15O3",
        "id": "cpd16452",
        "inchikey": "ZIWBCJXKYKOLJK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "5-OH-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.83;1:11:16.86",
        "pkb": "1:11:-1.99",
        "smiles": "CCCC(CCCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-OH-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Propyl-3-hydroxypentanoic acid; 3-Hydroxyvalproic acid; 3-OH-VPA",
            "KEGG: C16651"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.06,
        "deltagerr": 0.47,
        "formula": "C8H15O3",
        "id": "cpd16453",
        "inchikey": "LLPFTSMZBSRZDV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "3-OH-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.79;1:11:14.98",
        "pkb": "1:11:-2.93",
        "smiles": "CCCC(C(=O)[O-])C(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Keto-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Propyl-3-oxopentanoic acid; 3-Keto-VPA; 3-Oxovalproic acid",
            "KEGG: C16652"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 22.25,
        "deltagerr": 0.5,
        "formula": "C8H13O3",
        "id": "cpd16454",
        "inchikey": "PPYHXKUZTSZTQU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "3-Keto-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.89;1:7:4.53",
        "pkb": "1:11:-7.60",
        "smiles": "CCCC(C(=O)[O-])C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ene-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-En-valproic acid; 2-Ene-VPA; 2-n-Propyl-2-pentenoic acid",
            "KEGG: C16653"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 69.43,
        "deltagerr": 0.63,
        "formula": "C8H13O2",
        "id": "cpd16455",
        "inchikey": "ZKNJEOBYOLUGKJ-FNORWQNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "2-Ene-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.99",
        "pkb": "",
        "smiles": "CC/C=C(\\CCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ene-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Propyl-3-pentenoic acid; 3-En-valproic acid; 3-Ene-VPA",
            "KEGG: C16654"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 70.43,
        "deltagerr": 0.56,
        "formula": "C8H13O2",
        "id": "cpd16456",
        "inchikey": "WTMAHJABDOHPDJ-HYXAFXHYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "3-Ene-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.01",
        "pkb": "",
        "smiles": "C/C=C\\C(CCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Keto-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-Propyl-4-oxopentanoic acid; 4-Keto-VPA; 4-Oxovalproic acid",
            "KEGG: C16655"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 22.25,
        "deltagerr": 0.5,
        "formula": "C8H13O3",
        "id": "cpd16457",
        "inchikey": "HJRMYVTYHORJKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "4-Keto-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.63;1:9:19.60",
        "pkb": "1:11:-7.29",
        "smiles": "CCCC(CC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Diene-VPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diene-VPA; 2-Propyl-2,4-pentadienoic acid",
            "KEGG: C16656"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 69.04,
        "deltagerr": 0.66,
        "formula": "C8H11O2",
        "id": "cpd16458",
        "inchikey": "UUILWXIBBZVJDU-FNORWQNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "2,4-Diene-VPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.86",
        "pkb": "",
        "smiles": "C=C/C=C(\\CCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-PSA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-PSA; 2-Propylsuccinic acid",
            "KEGG: C16657"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -59.39,
        "deltagerr": 0.42,
        "formula": "C7H10O4",
        "id": "cpd16459",
        "inchikey": "QLTZBYGZXPKHLF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "2-PSA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.27;1:9:5.83",
        "pkb": "",
        "smiles": "CCCC(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-PGA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-PGA; 2-Propylglutaric acid",
            "KEGG: C16658"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -38.22,
        "deltagerr": 0.49,
        "formula": "C8H12O4",
        "id": "cpd16460",
        "inchikey": "IFNXFIJXYVEYLF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "2-PGA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.13;1:11:4.88",
        "pkb": "",
        "smiles": "CCCC(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EMDP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline; EMDP",
            "AlgaGEM: S_2_45_Ethyl_45_5_45_methyl_45_3_44_3_45_diphenyl_45_1_45_pyrroline_c",
            "KEGG: C16660"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 299.16,
        "deltagerr": 2.73,
        "formula": "C19H22N",
        "id": "cpd16461",
        "inchikey": "UPZKJIHNKKJIKX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "EMDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:8.23",
        "smiles": "CCC1=[NH+]C(C)CC1(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nor-LAAM",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alpha-Acetyl-N-normethadol; nor-LAAM",
            "AlgaGEM: S_L_45_alpha_45_Acetyl_45_N_45_normethadol_c",
            "KEGG: C16661"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 301.07,
        "deltagerr": 2.06,
        "formula": "C22H30NO2",
        "id": "cpd16462",
        "inchikey": "VWCUGCYZZGRKEE-UWJYYQICSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "nor-LAAM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:10.34;1:25:-7.01",
        "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)[NH2+]C)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dinor-LAAM",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alpha-Acetyl-N,N-dinormethadol; dinor-LAAM",
            "AlgaGEM: S_L_45_alpha_45_Acetyl_45_N_44_N_45_dinormethadol_c",
            "KEGG: C16662"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 273.99,
        "deltagerr": 1.76,
        "formula": "C21H28NO2",
        "id": "cpd16463",
        "inchikey": "FYQILXMAOLDNOY-JXFKEZNVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "dinor-LAAM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:10.24;1:24:-7.01",
        "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)[NH3+])(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tryparedoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tryparedoxin",
            "AraGEM: S_Tryparedoxin_c",
            "KEGG: C16663",
            "iRS1563: M_C16663_c",
            "iRS1597: C16663_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O2",
        "id": "cpd16464",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Tryparedoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tryparedoxin disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tryparedoxin disulfide",
            "AraGEM: S_Tryparedoxin_32_disulfide_c",
            "KEGG: C16664",
            "iRS1563: M_C16664_c",
            "iRS1597: C16664_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O2",
        "id": "cpd16465",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Tryparedoxin disulfide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Methyltetradecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Methyltetradecanoic acid; 12-methyltetradecanoate; 12-methyltetradecanoic acid; anteiso-15:0",
            "KEGG: C16665",
            "MetaCyc: CPD-9917"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 219.53,
        "deltagerr": 1.13,
        "formula": "C15H29O2",
        "id": "cpd16466",
        "inchikey": "XKLJLHAPJBUBNL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "12-Methyltetradecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.95",
        "pkb": "",
        "smiles": "CCC(C)CCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vanillylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Vanillylamine; capsaicin precursor; vanillylamine",
            "AraCyc: CPD-9327",
            "CornCyc: CPD-9327",
            "KEGG: C16666",
            "MetaCyc: CPD-9327",
            "PlantCyc: CPD-9327"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 46.83,
        "deltagerr": 1.07,
        "formula": "C8H12NO2",
        "id": "cpd16467",
        "inchikey": "WRPWWVNUCXQDQV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Vanillylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.04",
        "pkb": "1:7:-5.16;1:9:-5.10;1:11:9.11",
        "smiles": "COc1cc(C[NH3+])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dimyristyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dimyristyl-sn-glycerol; 1,2-Ditetradecanoyl-sn-glycerol",
            "KEGG: C16667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 440.57,
        "deltagerr": 2.42,
        "formula": "C31H60O5",
        "id": "cpd16468",
        "inchikey": "JFBCSFJKETUREV-LJAQVGFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "1,2-Dimyristyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.58",
        "pkb": "1:1:-2.98;1:9:-6.74;1:13:-7.35",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polynucleotide 5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polynucleotide 5'-diphosphate",
            "KEGG: C16669"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O22P4R3",
        "id": "cpd16469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "Polynucleotide 5'-diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Dihydronicotinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dihydronicotinic acid; 3,6-dihydronicotinate",
            "KEGG: C16671",
            "MetaCyc: CPD-14074",
            "PlantCyc: CPD-14074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.3,
        "deltagerr": 1.37,
        "formula": "C6H7NO2",
        "id": "cpd16470",
        "inchikey": "JITCDRVJVQGRRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "3,6-Dihydronicotinic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:3.59",
        "pkb": "1:3:6.83",
        "smiles": "O=C([O-])C1=CCC=[NH+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzylpenicilloic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzylpenicilloic acid",
            "KEGG: C16672"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -143.65,
        "deltagerr": 1.51,
        "formula": "C16H19N2O5S",
        "id": "cpd16471",
        "inchikey": "HCYWNSXLUZRKJX-RWMBFGLXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Benzylpenicilloic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:2.69;1:13:12.98;1:24:3.58",
        "pkb": "1:3:7.24;1:16:-3.22",
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Diamino-5-oxopentanoic acid; DL-Isoglutamine; Isoglutamine",
            "KEGG: C16673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.59,
        "deltagerr": 0.66,
        "formula": "C5H10N2O3",
        "id": "cpd16472",
        "inchikey": "AEFLONBTGZFSGQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Isoglutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.06;1:7:15.94",
        "pkb": "1:9:8.46;1:10:-4.16",
        "smiles": "NC(=O)C([NH3+])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formylisoglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Formylisoglutamine; Formylisoglutamine; formyl-L-isoglutamine; formyl-isoglutamine",
            "KEGG: C16674",
            "MetaCyc: FORMYL-ISOGLUTAMINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.58,
        "deltagerr": 1.38,
        "formula": "C6H9N2O4",
        "id": "cpd16473",
        "inchikey": "WLTXUKAQFBTJKS-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Formylisoglutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.12;1:7:15.55;1:9:12.77",
        "pkb": "1:10:-4.67;1:12:-1.40",
        "smiles": "NC(=O)[C@H](CCC(=O)[O-])NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Alkylaminopurine-9-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Alkylaminopurine-9-beta-D-glucoside",
            "KEGG: C16676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N5O5R",
        "id": "cpd16474",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "N6-Alkylaminopurine-9-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.36;1:16:15.45;1:19:14.37;1:20:13.27;1:21:14.89",
        "pkb": "1:6:-7.67;1:9:-1.02;1:14:-3.85;1:15:4.00;1:16:-9.22;1:19:-3.67;1:20:-3.65;1:21:-2.98",
        "smiles": "*Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-4-Hydroxyretinoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-4-Hydroxyretinoic acid",
            "AlgaGEM: S_all_45_trans_45_4_45_Hydroxyretinoic_32_acid_c",
            "BiGG: hretn",
            "KEGG: C16677"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 241.95,
        "deltagerr": 2.41,
        "formula": "C20H27O3",
        "id": "cpd16475",
        "inchikey": "KGUMXGDKXYTTEY-FRCNGJHJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "all-trans-4-Hydroxyretinoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.76;1:21:18.18",
        "pkb": "1:21:-1.41",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-4-Oxoretinoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-4-Oxoretinoic acid",
            "KEGG: C16678"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 226.41,
        "deltagerr": 2.46,
        "formula": "C20H25O3",
        "id": "cpd16476",
        "inchikey": "GGCUJPCCTQNTJF-FRCNGJHJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "all-trans-4-Oxoretinoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.76",
        "pkb": "1:21:-4.75",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-18-Hydroxyretinoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-18-Hydroxyretinoic acid",
            "AlgaGEM: S_all_45_trans_45_18_45_Hydroxyretinoic_32_acid_c",
            "KEGG: C16679"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 245.03,
        "deltagerr": 2.42,
        "formula": "C20H27O3",
        "id": "cpd16477",
        "inchikey": "XSJOIRFEYHJNAW-FCKHSPHMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "all-trans-18-Hydroxyretinoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.76;1:23:17.25",
        "pkb": "1:23:-1.81",
        "smiles": "CC(/C=C/C1=C(CO)CCCC1(C)C)=C\\C=C\\C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-5,6-Epoxyretinoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-5,6-Epoxy-5,6-dihydroretinoic acid; all-trans-5,6-Epoxyretinoic acid",
            "AlgaGEM: S_all_45_trans_45_5_44_6_45_Epoxyretinoic_32_acid_c",
            "KEGG: C16680"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -22.43,
        "deltagerr": 6.74,
        "formula": "C20H27O3",
        "id": "cpd16478",
        "inchikey": "KEEHJLBAOLGBJZ-WEDZBJJJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "all-trans-5,6-Epoxyretinoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:4.70",
        "pkb": "1:23:-4.28",
        "smiles": "CC(/C=C/C12OC1(C)CCCC2(C)C)=C\\C=C\\C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-Retinal",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-Retinal; 9-cis-retinal",
            "AraGEM: S_9_45_cis_45_Retinal_c",
            "BiGG: retinal_cis_9",
            "KEGG: C16681",
            "MetaCyc: CPD-13536",
            "TS_Athaliana: met381_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.83,
        "deltagerr": 2.68,
        "formula": "C20H28O",
        "id": "cpd16479",
        "inchikey": "NCYCYZXNIZJOKI-BOOMUCAASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "9-cis-Retinal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C/C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-Retinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-Retinol; 9-cis-retinol",
            "AraGEM: S_9_45_cis_45_Retinol_c",
            "BiGG: retinol_9_cis",
            "KEGG: C16682",
            "MetaCyc: CPD-13538",
            "TS_Athaliana: met382_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.9,
        "deltagerr": 2.67,
        "formula": "C20H30O",
        "id": "cpd16480",
        "inchikey": "FPIPGXGPPPQFEQ-BOOMUCAASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "9-cis-Retinol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:16.44",
        "pkb": "1:20:-2.17",
        "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C/CO)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Oxoretinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Oxoretinol",
            "KEGG: C16683"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 298.25,
        "deltagerr": 2.48,
        "formula": "C20H28O2",
        "id": "cpd16481",
        "inchikey": "PLIUCYCUYQIBDZ-RMWYGNQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "4-Oxoretinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:16.44",
        "pkb": "1:20:-2.17;1:22:-4.75",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphomannan mannosephosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphomannan mannosephosphate",
            "KEGG: C16687"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H82O47P2",
        "id": "cpd16482",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Phosphomannan mannosephosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-L-Glutamyl-D-glutamyl-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-L-Glutamyl-D-glutamyl-peptide; gamma-L-Glutamyl-D-glutamyl-peptide",
            "KEGG: C16690"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O6R",
        "id": "cpd16483",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "5-L-Glutamyl-D-glutamyl-peptide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.42;1:7:12.12;1:10:3.24;1:20:1.91",
        "pkb": "1:8:-3.51;1:16:9.31;1:17:-1.62",
        "smiles": "*NC(=O)CC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine",
            "KEGG: C16691"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28N5O18P3R2",
        "id": "cpd16484",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mannopine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-5-amino-5-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid; D-mannitol, 1-((4-amino-1-carboxy-4-oxobutyl)amino)-1-deoxy-, (S)-; Mannopine; N-1-(D-mannityl)-L-glutamine; mannopine",
            "KEGG: C16692",
            "MetaCyc: CPD-15773"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.51,
        "deltagerr": 1.19,
        "formula": "C11H22N2O8",
        "id": "cpd16485",
        "inchikey": "VPRLICVDSGMIKO-SZWOQXJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Mannopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.43;1:13:15.77;1:16:15.12;1:17:12.65;1:18:14.39;1:19:13.52;1:21:1.47",
        "pkb": "1:6:9.31;1:13:-2.97;1:16:-3.62;1:17:-3.64;1:18:-3.34;1:19:-3.52",
        "smiles": "NC(=O)CC[C@H]([NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plastoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Plastoquinol",
            "JP_Creinhardtii_NMeth: M_pqh2_u",
            "KEGG: C16693"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H18O2",
        "id": "cpd16486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Plastoquinol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plastoquinone-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Plastoquinone-1",
            "KEGG: C16694"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.22,
        "deltagerr": 1.97,
        "formula": "C13H16O2",
        "id": "cpd16487",
        "inchikey": "VBFJJMPOYIKNHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Plastoquinone-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.79",
        "smiles": "CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Generic lipid content",
        "abstract_compound": null,
        "aliases": [
            "Name: Generic lipid content"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O",
        "id": "cpd16488",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Generic lipid content",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Gram negative cell wall",
        "abstract_compound": null,
        "aliases": [
            "Name: Gram negative cell wall"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O",
        "id": "cpd16489",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Gram negative cell wall",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Gram positive cell wall",
        "abstract_compound": null,
        "aliases": [
            "Name: Gram positive cell wall"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O2",
        "id": "cpd16490",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Gram positive cell wall",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Mercury mercaptide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercury mercaptide",
            "KEGG: C01731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HgR2S2",
        "id": "cpd16491",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Mercury mercaptide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*S[Hg]S*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced insulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced insulin",
            "KEGG: C02288"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N3O6R",
        "id": "cpd16492",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Reduced insulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-Glucosyl-sinapate",
        "abstract_compound": null,
        "aliases": null,
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H21O10",
        "id": "cpd16493",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "4-O-beta-D-Glucosyl-sinapate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "DL-Glyceryl 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glycerol 3-phosphate; DL-Glycerol 1-phosphate; DL-Glycerol 3-phosphate; DL-Glyceryl 1-phosphate; Glycerol 1-phosphate; L-Glycerol 1-phosphate; L-alpha-glycerophosphate; L-glycerol 1-phosphate; rac-Glycerol 1-phosphate; sn-Glycerol 1-phosphate; sn-Gro-1-P; sn-glycerol 1-phosphate; sn-glycerol-1-phosphate",
            "BiGG: glyc1p",
            "DF_Athaliana: GLYCEROL-3P",
            "EcoCyc: CPD0-1186; SN-GLYCEROL-1-PHOSPHATE",
            "KEGG: C00623; C03189",
            "MetaCyc: CPD0-1186; SN-GLYCEROL-1-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -250.47,
        "deltagerr": 0.3,
        "formula": "C3H7O6P",
        "id": "cpd16494",
        "inchikey": "AWUCVROLDVIAJX-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "DL-Glyceryl 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.57;1:6:13.66;1:9:1.51;1:10:6.53",
        "pkb": "1:5:-2.97;1:6:-3.39",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligouronide with 4-deoxy-alpha-L-erythro-hex-4-enopyranuronosyl group",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligouronide with 4-deoxy-alpha-L-erythro-hex-4-enopyranuronosyl group",
            "KEGG: C05392"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14O12",
        "id": "cpd16495",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Oligouronide with 4-deoxy-alpha-L-erythro-hex-4-enopyranuronosyl group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-S-Cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: R-S-Cysteinylglycine",
            "KEGG: C05729",
            "iRS1563: M_C05729_c",
            "iRS1597: C05729_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9N2O3RS",
        "id": "cpd16496",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "R-S-Cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.68;1:7:3.09",
        "pkb": "1:1:8.14;1:10:-5.17",
        "smiles": "*SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Glutaryldihydrolipoamide-E",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Glutaryldihydrolipoamide-E; [Dihydrolipoyllysine-residue succinyltransferase] S-glutaryldihydrolipoyllysine",
            "AlgaGEM: S_S_45_Glutaryldihydrolipoamide_c",
            "AraGEM: S_S_45_Glutaryldihydrolipoamide_c",
            "BiGG: S_gtrdhdlp",
            "KEGG: C06157",
            "Maize_C4GEM: S_S_45_Glutaryldihydrolipoamide_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21NO4RS2",
        "id": "cpd16497",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 750.0,
        "name": "S-Glutaryldihydrolipoamide-E",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.68;1:10:10.06;1:17:4.14",
        "pkb": "1:9:-3.16;1:18:-6.05",
        "smiles": "*NC(=O)CCCCC(S)CCSC(=O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhalamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anhalamine; N-Demethylanhalidine",
            "KEGG: C12231"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 47.04,
        "deltagerr": 2.75,
        "formula": "C11H16NO3",
        "id": "cpd16498",
        "inchikey": "DVQVXTPSJBCBJI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Anhalamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.56",
        "pkb": "1:8:9.95;1:11:-4.90;1:13:-5.61;1:14:-5.43",
        "smiles": "COc1cc2c(c(O)c1OC)C[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutaral",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Pentanedial; Glutaral; Glutaraldehyde; glutaral; glutaraldehyde; pentanedial",
            "KEGG: C12518",
            "MetaCyc: CPD-9052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.1,
        "deltagerr": 0.39,
        "formula": "C5H8O2",
        "id": "cpd16499",
        "inchikey": "SXRSQZLOMIGNAQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Glutaral",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.24;1:5:18.46",
        "pkb": "1:1:-6.64;1:7:-7.25",
        "smiles": "O=CCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Nicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Nicotine; (R)-nicotine; 2'-beta-H-Nicotine; D-Nicotine",
            "KEGG: C16386",
            "MetaCyc: R-NICOTINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 189.49,
        "deltagerr": 2.17,
        "formula": "C10H15N2",
        "id": "cpd16501",
        "inchikey": "SNICXCGAKADSCV-SNVBAGLBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "(R)-Nicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:2.70;1:8:8.58",
        "smiles": "C[NH+]1CCC[C@@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-3-methylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-methylbenzoate; 3 -methylanthranilic acid; 3-methylanthranilate",
            "EcoCyc: CPD0-1490",
            "KEGG: C16571",
            "MetaCyc: CPD0-1490"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 29.8,
        "deltagerr": 0.79,
        "formula": "C8H8NO2",
        "id": "cpd16502",
        "inchikey": "WNAJXPYVTFYEST-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "2-Amino-3-methylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.48;1:10:4.87",
        "pkb": "1:2:1.88",
        "smiles": "Cc1cccc(C(=O)[O-])c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plastoquinol-9",
        "abstract_compound": null,
        "aliases": [
            "Name: Plastoquinol A; Plastoquinol-9; Plastoquinols; plastoquinol-9",
            "AraCyc: CPD-12829; PLASTOQUINOL-1",
            "BrachyCyc: PLASTOQUINOL-1",
            "ChlamyCyc: PLASTOQUINOL-1",
            "KEGG: C16695",
            "MetaCyc: CPD-12829; PLASTOQUINOL-1; Plastoquinols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 965.75,
        "deltagerr": 5.69,
        "formula": "C53H82O2",
        "id": "cpd16503",
        "inchikey": "IJBLJLREWPLEPB-IQSNHBBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27796",
        "mass": 750.0,
        "name": "Plastoquinol-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.02;1:11:11.85",
        "pkb": "1:6:-5.92;1:11:-5.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolichotheline",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolichotheline",
            "KEGG: C16696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.09,
        "deltagerr": 1.09,
        "formula": "C10H17N3O",
        "id": "cpd16504",
        "inchikey": "IYVCRLBHSDTDKL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Dolichotheline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.10;1:8:16.15",
        "pkb": "1:3:6.55;1:14:-1.35",
        "smiles": "CC(C)CC(=O)NCCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Indolizidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Indolizidinone; 1-Ketooctahydroindolizine",
            "KEGG: C16697"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 3.98,
        "deltagerr": 2.02,
        "formula": "C8H14NO",
        "id": "cpd16505",
        "inchikey": "GSQLNIVPNDDIHU-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "1-Indolizidinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.83",
        "pkb": "1:4:7.50;1:10:-8.83",
        "smiles": "O=C1CC[NH+]2CCCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-(6-Phospho-alpha-mannosyl)-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "BiGG: man6pglyc"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15O12P",
        "id": "cpd16506",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "2-O-(6-Phospho-alpha-mannosyl)-D-glycerate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "34dhbald",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxybenzaldehyde; 3,4-dihydroxybenzaldehyde; 3,4-dihydroxybenzyl aldehyde; Protocatechualdehyde; protocatechualdehyde; protocatechuic aldehyde; rancinamycin IV",
            "AraCyc: CPD-7616",
            "BiGG: 34dhbald",
            "BrachyCyc: CPD-7616",
            "KEGG: C16700",
            "MetaCyc: CPD-7616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.48,
        "deltagerr": 1.04,
        "formula": "C7H6O3",
        "id": "cpd16507",
        "inchikey": "IBGBGRVKPALMCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Protocatechualdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.88;1:8:7.46",
        "pkb": "1:7:-6.33;1:8:-7.75;1:10:-7.11",
        "smiles": "O=Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norbelladine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)benzene-1,2-diol; Norbelladine; norbelladine",
            "KEGG: C16701",
            "MetaCyc: CPD-19420"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 97.56,
        "deltagerr": 1.94,
        "formula": "C15H18NO3",
        "id": "cpd16508",
        "inchikey": "YJYUDTAJVLORNV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Norbelladine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.70;1:18:12.71;1:19:10.35",
        "pkb": "1:8:9.51;1:17:-5.45;1:18:-6.30;1:19:-6.29",
        "smiles": "Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-O-Methylnorbelladine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-O-Methylnorbelladine; 4'-O-methylnorbelladine; 5-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenol",
            "KEGG: C16702",
            "MetaCyc: CPD-19421"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 120.88,
        "deltagerr": 1.87,
        "formula": "C16H20NO3",
        "id": "cpd16509",
        "inchikey": "SDLILULALIDNSO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "4'-O-Methylnorbelladine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.45;1:18:9.80",
        "pkb": "1:8:8.91;1:17:-5.45;1:18:-5.11;1:19:-5.18",
        "smiles": "COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Demethylnarwedine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Demethylnarwedine; N-demethylnarwedine",
            "KEGG: C16703",
            "MetaCyc: CPD-19432"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO3",
        "id": "cpd16510",
        "inchikey": "YDTYNIAJZIKMST-BBRMVZONSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "N-Demethylnarwedine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.16",
        "pkb": "1:3:9.25;1:12:-4.82;1:13:-5.35;1:20:-5.87",
        "smiles": "COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CC[NH2+]C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhalonidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anhalonidine",
            "KEGG: C16704"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.27,
        "deltagerr": 2.76,
        "formula": "C12H18NO3",
        "id": "cpd16511",
        "inchikey": "PRNZAMQMBOFSJY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Anhalonidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.55",
        "pkb": "1:8:10.02;1:11:-4.90;1:12:-5.62;1:13:-5.43",
        "smiles": "COc1cc2c(c(O)c1OC)C(C)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhalonine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anhalonine; O-Methylanhalonidine",
            "KEGG: C16705"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 90.57,
        "deltagerr": 3.1,
        "formula": "C13H20NO3",
        "id": "cpd16512",
        "inchikey": "VMFUYWSNWQYUTG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Anhalonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:8.30;1:11:-4.82;1:12:-5.41;1:13:-6.01",
        "smiles": "COc1cc2c(c(OC)c1OC)C(C)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxydihydrocinnamaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(p-Hydroxyphenyl)propanal; 4-Hydroxydihydrocinnamaldehyde; 4-hydroxydihydrocinnamaldehyde",
            "KEGG: C16706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.38,
        "deltagerr": 0.71,
        "formula": "C9H10O2",
        "id": "cpd16513",
        "inchikey": "REEQXZCFSBLNDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "4-hydroxydihydrocinnamaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:9:17.98",
        "pkb": "1:7:-5.96;1:11:-6.95",
        "smiles": "O=CCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Autumnaline",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Autumnaline; (S)-autumnaline; Autumnaline",
            "KEGG: C16707",
            "MetaCyc: CPD-9790",
            "PlantCyc: CPD-9790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 109.08,
        "deltagerr": 3.99,
        "formula": "C21H28NO5",
        "id": "cpd16514",
        "inchikey": "GZUNPCNPOLOTLX-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "(S)-Autumnaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:10.40;1:27:9.80",
        "pkb": "1:8:7.93;1:19:-5.75;1:21:-5.08;1:23:-4.70;1:25:-5.24;1:27:-4.86",
        "smiles": "COc1cc2c(cc1O)[C@H](CCc1cc(O)c(OC)c(OC)c1)[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoandrocymbine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoandrocymbine",
            "KEGG: C16708"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO5",
        "id": "cpd16515",
        "inchikey": "IJGDMFUAWANQSX-LHSJRXKWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Isoandrocymbine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.65;1:26:10.04",
        "pkb": "1:15:-5.80;1:17:7.81;1:19:-5.28;1:21:-4.76;1:24:-9.12;1:26:-4.86",
        "smiles": "COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(O)c(OC)c(OC)c42)C3=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methylandrocymbine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Methylandrocymbine; O-methylandrocymbine",
            "KEGG: C16709",
            "MetaCyc: CPD-9788",
            "PlantCyc: CPD-9788"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO5",
        "id": "cpd16516",
        "inchikey": "AYPIIWGCGUQVNZ-OYHNWAKOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "O-Methylandrocymbine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.64",
        "pkb": "1:15:-5.96;1:17:7.81;1:19:-5.09;1:21:-5.48;1:24:-9.11;1:26:-4.61",
        "smiles": "COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Formyldemecolcine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyldemecolcine; N-formyldemecolcine",
            "KEGG: C16710",
            "MetaCyc: CPD-14544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.37,
        "deltagerr": 4.89,
        "formula": "C22H25NO6",
        "id": "cpd16517",
        "inchikey": "HTWMEJLBEVTMMZ-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "N-Formyldemecolcine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.83",
        "pkb": "1:10:-4.75;1:14:-5.14;1:17:-4.29;1:25:-5.59;1:26:-6.31;1:29:-0.93",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C=O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetylcolchicine",
        "abstract_compound": null,
        "aliases": [
            "Name: Deacetylcolchicine; Trimethylcolchicinic acid methyl ether; deacetylcolchicine; trimethylcolchicinic acid methyl ether",
            "KEGG: C16712",
            "MetaCyc: CPD-9786",
            "PlantCyc: CPD-9786"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 70.13,
        "deltagerr": 4.75,
        "formula": "C20H24NO5",
        "id": "cpd16518",
        "inchikey": "HFPMXDMZJUJZBX-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Deacetylcolchicine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.08",
        "pkb": "1:10:-4.79;1:12:9.42;1:14:-6.44;1:16:-4.33;1:24:-5.63;1:25:-5.18",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([NH3+])CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Floramultine",
        "abstract_compound": null,
        "aliases": [
            "Name: Floramultine",
            "KEGG: C16713"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO5",
        "id": "cpd16519",
        "inchikey": "MITMOIGRCVEHJP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Floramultine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.22;1:22:9.52",
        "pkb": "1:4:6.93;1:14:-5.19;1:21:-5.26;1:22:-4.87;1:23:-5.77;1:26:-4.74",
        "smiles": "COc1cc2c3c(c1O)-c1c(cc(O)c(OC)c1OC)CCC3[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kreysigine",
        "abstract_compound": null,
        "aliases": [
            "Name: Kreysigine",
            "KEGG: C16714"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO5",
        "id": "cpd16520",
        "inchikey": "SXGHNTVPXYHQSN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Kreysigine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.74",
        "pkb": "1:4:6.92;1:14:-5.19;1:21:-5.06;1:22:-4.59;1:23:-5.45;1:26:-5.93",
        "smiles": "COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CCC3[NH+](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-1,2-dihydroquinoline-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-1,2-dihydroquinoline-4-carboxylate; 2-oxo-1,2-dihydroquinoline-4-carboxylate",
            "KEGG: C16715",
            "MetaCyc: CPD-11292"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.07,
        "deltagerr": 1.16,
        "formula": "C10H6NO3",
        "id": "cpd16521",
        "inchikey": "MFSHNFBQNVGXJX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "2-Oxo-1,2-dihydroquinoline-4-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.78;1:14:2.89",
        "pkb": "1:11:-2.54",
        "smiles": "O=C([O-])c1cc(=O)[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-2-quinolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxyquinoline; 2-hydroxy-4(1H)-quinolone; 4-Hydroxy-2(1H)-quinolone; 4-Hydroxy-2-quinolone; 4-hydroxy-2(1H)-quinolone; 4-hydroxy-2-quinolone; DHQ",
            "KEGG: C16716",
            "MetaCyc: 2-hydroxy-4-1H-quinolone; 4-hydroxy-2-1H-quinolone; CPD-12840; CPD-12842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.1,
        "deltagerr": 1.44,
        "formula": "C9H7NO2",
        "id": "cpd16522",
        "inchikey": "HDHQZCHIXUUSMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "4-Hydroxy-2-quinolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.87;1:11:7.31",
        "pkb": "1:11:-6.16;1:12:-2.67",
        "smiles": "O=c1cc(O)c2ccccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Limonoate A-ring-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Limonoate A-ring-lactone",
            "KEGG: C16718"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H31O9",
        "id": "cpd16523",
        "inchikey": "JQTDUZWQZNXSOU-MSGMIQHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 487.0,
        "name": "Limonoate A-ring-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.90;1:14:19.19;1:16:13.53;1:35:4.07",
        "pkb": "1:5:-4.57;1:16:-3.44;1:24:-3.98;1:28:-2.85;1:32:-7.07",
        "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[3-Carboxy-3-(dimethylammonio)propyl]-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[3-Carboxy-3-(dimethylammonio)propyl]-L-histidine; EF-2 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine; Elongation factor 2 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine; Peptide 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine",
            "KEGG: C16720",
            "iRS1563: M_C16720_c",
            "iRS1597: C16720_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H19N5O4R2",
        "id": "cpd16524",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "2-[3-Carboxy-3-(dimethylammonio)propyl]-L-histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.52;1:5:13.43;1:13:12.56;1:20:1.27",
        "pkb": "1:9:2.03;1:14:5.78;1:22:10.20",
        "smiles": "*NC(=O)[C@H](Cc1c[nH]c(CC[C@@H](C(=O)[O-])[NH+](C)C)n1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Platydesmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Platydesmine",
            "KEGG: C16721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.13,
        "deltagerr": 2.26,
        "formula": "C15H17NO3",
        "id": "cpd16525",
        "inchikey": "OYGWMFMSZPRSPD-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Platydesmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:14.29",
        "pkb": "1:7:4.04;1:15:-3.11;1:18:-7.52",
        "smiles": "COc1c2c(nc3ccccc13)O[C@@H](C(C)(C)O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pumiloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pumiloside; pumiloside",
            "KEGG: C16723",
            "MetaCyc: CPD-15042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -150.12,
        "deltagerr": 4.49,
        "formula": "C26H28N2O9",
        "id": "cpd16526",
        "inchikey": "ODQBQUXGRYBRTP-FWMZWJSFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "Pumiloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:12.87;1:34:14.43;1:35:13.41;1:36:12.15;1:37:15.03",
        "pkb": "1:11:-5.04;1:14:0.09;1:21:-2.74;1:28:-4.16;1:34:-3.68;1:35:-3.65;1:36:-3.95;1:37:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strictosamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Strictosamide; strictosamide",
            "KEGG: C16724",
            "MaizeCyc: CPD-11775",
            "MetaCyc: CPD-11775",
            "PlantCyc: CPD-11775",
            "PoplarCyc: CPD-11775"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -115.69,
        "deltagerr": 4.46,
        "formula": "C26H30N2O8",
        "id": "cpd16527",
        "inchikey": "LBRPLJCNRZUXLS-IUNANRIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "Strictosamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.48;1:33:14.37;1:34:13.20;1:35:12.21;1:36:14.89",
        "pkb": "1:22:-5.04;1:25:0.05;1:27:-4.16;1:33:-3.68;1:34:-3.65;1:35:-3.95;1:36:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxypumiloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxypumiloside; deoxypumiloside",
            "KEGG: C16725",
            "MetaCyc: CPD-15043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.42,
        "deltagerr": 4.46,
        "formula": "C26H28N2O8",
        "id": "cpd16528",
        "inchikey": "BNDDTTIRGZIQSE-ZEZHKYRDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "Deoxypumiloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:14.42;1:34:13.20;1:35:12.21;1:36:15.03",
        "pkb": "1:11:-5.04;1:14:-0.26;1:21:3.11;1:27:-4.16;1:33:-3.68;1:34:-3.65;1:35:-3.95;1:36:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinchoninone",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinchonan-9-one; Cinchoninone; cinchoninone",
            "KEGG: C16726",
            "MetaCyc: CPD-9826",
            "PlantCyc: CPD-9826"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21N2O",
        "id": "cpd16529",
        "inchikey": "AEFOLTVWSRMXMW-IXRXBBNISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Cinchoninone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:17.53",
        "pkb": "1:7:2.28;1:18:7.14",
        "smiles": "C=C[C@H]1C[NH+]2CCC1C[C@@H]2C(=O)c1ccnc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinchonamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinchonamine",
            "KEGG: C16727"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2O",
        "id": "cpd16530",
        "inchikey": "YAUKSCGKZYUZRH-LWINWCPBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Cinchonamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.71;1:12:15.66",
        "pkb": "1:12:-2.45;1:16:7.67",
        "smiles": "C=C[C@H]1C[NH+]2CCC1C[C@H]2c1[nH]c2ccccc2c1CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinidinone; cinchonan-9-one, 6'-methoxy-, (8alpha)-; quinidinone",
            "KEGG: C16728",
            "MetaCyc: CPD-9848",
            "PlantCyc: CPD-9848"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23N2O2",
        "id": "cpd16531",
        "inchikey": "SRFCUPVBYYAMIL-PFCANICASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Quinidinone",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.57",
        "pkb": "1:7:2.39;1:18:7.13;1:23:-5.47",
        "smiles": "C=C[C@H]1C[NH+]2CC[C@@H]1CC2C(=O)c1ccnc2ccc(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin L-thyroxine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin 3,5,3'5'-tetraiodo-L-thyronine; Thyroglobulin L-thyroxine; [Thyroglobulin]-3,5,3'5'-tetraiodo-L-thyronine; [Thyroglobulin]-L-thyroxine",
            "KEGG: C16729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10I4N2O4R2",
        "id": "cpd16532",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Thyroglobulin L-thyroxine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:7.43;1:22:16.38;1:23:13.03",
        "pkb": "1:2:-3.74;1:17:-6.92;1:24:-7.18;1:27:1.94",
        "smiles": "*NC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin triiodothyronine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin L-3,5,3'-triiodothyronine; Thyroglobulin triiodothyronine; [Thyroglobulin]-3,5,3'-triiodo-L-thyronine",
            "KEGG: C16730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H11I3N2O4R2",
        "id": "cpd16533",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Thyroglobulin triiodothyronine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:8.54;1:21:16.41;1:22:13.05",
        "pkb": "1:2:-3.74;1:16:-6.41;1:23:-7.18;1:26:1.94",
        "smiles": "*NC(=O)[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin 3,5-diiodotyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin 3,5-diiodotyrosine; [Thyroglobulin]-3,5-diiodo-L-tyrosine",
            "KEGG: C16731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H8I2N2O3R2",
        "id": "cpd16534",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Thyroglobulin 3,5-diiodotyrosine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:7.26;1:13:16.76;1:14:13.43",
        "pkb": "1:1:-6.97;1:15:-7.18;1:18:1.94",
        "smiles": "*NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin 3-Iodotyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin 3-Iodotyrosine; Thyroglobulin 3-iodotyrosine; [Thyroglobulin]-3-iodo-L-tyrosine",
            "KEGG: C16732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9IN2O3R2",
        "id": "cpd16535",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Thyroglobulin 3-Iodotyrosine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.37;1:12:16.83;1:13:13.50",
        "pkb": "1:1:-6.46;1:14:-7.18;1:17:1.94",
        "smiles": "*NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin L-tyrosine; [Thyroglobulin]-L-tyrosine",
            "KEGG: C16733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O3R2",
        "id": "cpd16536",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Thyroglobulin L-tyrosine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.50;1:11:16.83;1:12:13.51",
        "pkb": "1:1:-5.96;1:13:-7.18;1:16:1.94",
        "smiles": "*NC(=O)[C@H](Cc1ccc(O)cc1)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin aminoacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin aminoacrylate; Thyroglobulin dehydroalanine; [thyroglobulin]-aminoacrylate",
            "KEGG: C16734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4N2O2R2",
        "id": "cpd16537",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Thyroglobulin aminoacrylate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.93;1:5:12.42",
        "pkb": "1:6:-2.48;1:9:-4.98",
        "smiles": "*NC(=O)C(=C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corynantheal",
        "abstract_compound": null,
        "aliases": [
            "Name: Corynantheal; corynantheal",
            "KEGG: C16735",
            "MetaCyc: CPD-9851",
            "PlantCyc: CPD-9851"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 99.18,
        "deltagerr": 2.92,
        "formula": "C19H23N2O",
        "id": "cpd16538",
        "inchikey": "SERYQFDKEYVUFP-DEYYWGMASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Corynantheal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.35;1:16:17.69",
        "pkb": "1:11:7.32;1:22:-6.94",
        "smiles": "C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxy glucuronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxy glucuronic acid; 5-Deoxy-D-glucuronate; 5-Deoxy-D-xylo-hexuronic acid; 5-deoxy-D-glucuronate",
            "KEGG: C16737",
            "MetaCyc: CPD-15127",
            "iMA945: C16737"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.26,
        "deltagerr": 0.27,
        "formula": "C6H9O6",
        "id": "cpd16540",
        "inchikey": "HPITTXOWHLWIEK-IWGUZYHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "5-Deoxy glucuronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.82;1:8:15.24;1:9:13.84;1:10:12.40",
        "pkb": "1:8:-3.30;1:9:-3.65;1:10:-3.89;1:12:-7.63",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ester sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ester sulfate; Sulfuric monoester",
            "KEGG: C16738",
            "iRS1563: M_C16738_c; M_C16738_p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4RS",
        "id": "cpd16541",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "Ester sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-1.75",
        "pkb": "",
        "smiles": "*OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allohydroxy-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5S)-2,6-diamino-5-hydroxyhexanoate; (5S)-5-hydroxy-L-lysine; 2,6-diamino-2,3,4,6-tetradeoxy-D-threo-hexonate; Allohydroxy-L-lysine; L-threo-5-hydroxylysine; allo-Hydroxy-L-lysine",
            "KEGG: C16742",
            "MetaCyc: CPD-14225"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.97,
        "deltagerr": 0.63,
        "formula": "C6H15N2O3",
        "id": "cpd16542",
        "inchikey": "YSMODUONRAFBET-WHFBIAKZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Allohydroxy-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.45;1:10:14.90",
        "pkb": "1:4:9.07;1:10:-2.84;1:11:9.75",
        "smiles": "[NH3+]C[C@@H](O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphoallohydroxy-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphoallohydroxy-L-lysine",
            "KEGG: C16743"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -188.5,
        "deltagerr": 0.64,
        "formula": "C6H14N2O6P",
        "id": "cpd16543",
        "inchikey": "WLPXLNNUXMDSPG-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Phosphoallohydroxy-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.43;1:5:6.66;1:14:2.35",
        "pkb": "1:12:10.17;1:13:9.41",
        "smiles": "[NH3+]C[C@H](CC[C@H]([NH3+])C(=O)[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spongothymidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Spongothymidine",
            "KEGG: C16744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.06,
        "deltagerr": 0.95,
        "formula": "C10H14N2O6",
        "id": "cpd16544",
        "inchikey": "DWRXFEITVBNRMK-JAGXHNFQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Spongothymidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.95;1:13:13.97;1:16:14.80;1:18:12.62",
        "pkb": "1:3:-4.21;1:13:-3.66;1:16:-2.98;1:17:-4.97;1:18:-3.79",
        "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spongouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Spongouridine",
            "KEGG: C16745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.68,
        "deltagerr": 0.99,
        "formula": "C9H12N2O6",
        "id": "cpd16545",
        "inchikey": "DRTQHJPVMGBUCF-CCXZUQQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Spongouridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.70;1:13:13.97;1:15:14.80;1:17:12.62",
        "pkb": "1:3:-4.29;1:13:-3.66;1:15:-2.98;1:16:-5.40;1:17:-3.79",
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spergualin",
        "abstract_compound": null,
        "aliases": [
            "Name: Spergualin",
            "KEGG: C16747"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 270.94,
        "deltagerr": 2.31,
        "formula": "C17H40N7O4",
        "id": "cpd16546",
        "inchikey": "GDVNLLJNADMLLR-BBRMVZONSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Spergualin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.32;1:12:15.14;1:28:11.46",
        "pkb": "1:3:-0.48;1:19:10.24;1:23:8.06;1:24:12.23;1:28:-4.22",
        "smiles": "NC(=[NH2+])NCCCC[C@H](O)CC(=O)N[C@@H](O)C(=O)NCCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Patulin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,4-dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid, 3,4-lactone; (2,4-dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid-3,4-lactone; 4,6-dihydro-4-hydroxy-2H-furo(3,2-c)pyran-2-one; Patulin; clavacin; clavatin; claviform; claviformin; expansin; expansine; mycoin C3; mycoine C3; patulin; patuline",
            "KEGG: C16748",
            "MetaCyc: CPD-16726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.13,
        "deltagerr": 2.3,
        "formula": "C7H6O4",
        "id": "cpd16547",
        "inchikey": "ZRWPUFFVAOMMNM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Patulin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.65",
        "pkb": "1:1:-4.37;1:10:-7.02;1:11:-4.26",
        "smiles": "O=C1C=C2C(=CCOC2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylgitaloxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyldiginatin; Acetyldigitoxin; Acetylgitaloxin; Acetylgitoxin; Diacetyldigoxin; alpha-Acetylgitaloxin",
            "KEGG: C16749; G02557"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -441.7,
        "deltagerr": 10.92,
        "formula": "C44H65O16",
        "id": "cpd16548",
        "inchikey": "QCNOPNCGIZVNKA-NUOBOPNQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "Acetylgitaloxin",
        "notes": [
            "GC"
        ],
        "pka": "1:40:6.82;1:43:14.49;1:47:14.03;1:51:13.62;1:53:13.02",
        "pkb": "1:2:-4.42;1:14:-5.02;1:43:-3.20;1:45:-3.87;1:47:-3.26;1:51:-3.26;1:53:-3.59",
        "smiles": "CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](c8cc(=O)o[cH-]8)[C@@H](OC=O)C[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylintermedine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylintermedine",
            "KEGG: C16750"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -179.76,
        "deltagerr": 1.95,
        "formula": "C17H28NO6",
        "id": "cpd16549",
        "inchikey": "RKDOFSJTBIDAHX-CYHLAULCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "Acetylintermedine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:11.34;1:24:14.80",
        "pkb": "1:2:7.22;1:11:-7.82;1:17:-7.22;1:22:-4.40;1:24:-3.24",
        "smiles": "CC(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin B2; aflatoxin B2",
            "KEGG: C16753",
            "MetaCyc: CPD-10177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.79,
        "deltagerr": 4.14,
        "formula": "C17H14O6",
        "id": "cpd16550",
        "inchikey": "WWSYXEZEXMQWHT-WNWIJWBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Aflatoxin B2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.59",
        "pkb": "1:10:-5.46;1:14:-4.15;1:18:-4.82;1:19:-7.27",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1CCO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin G2",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin G2; aflatoxin G2; dihydroaflatoxin G1",
            "KEGG: C16754",
            "MetaCyc: CPD-10179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.69,
        "deltagerr": 4.35,
        "formula": "C17H14O7",
        "id": "cpd16551",
        "inchikey": "WPCVRWVBBXIRMA-WNWIJWBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Aflatoxin G2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.45;1:14:-4.15;1:17:-4.82;1:18:-9.22;1:24:-7.03",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1CCO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin G1",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin G1; aflatoxin G1",
            "KEGG: C16755",
            "MetaCyc: CPD-10178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -149.13,
        "deltagerr": 4.3,
        "formula": "C17H12O7",
        "id": "cpd16552",
        "inchikey": "XWIYFDMXXLINPU-WNWIJWBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Aflatoxin G1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.53;1:14:-4.97;1:17:-4.44;1:18:-9.22;1:24:-7.03",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1C=CO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin M1",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin M1",
            "KEGG: C16756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.22,
        "deltagerr": 4.91,
        "formula": "C17H12O7",
        "id": "cpd16553",
        "inchikey": "MJBWDEQAUQTVKK-IAGOWNOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Aflatoxin M1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:11.42;1:22:19.59",
        "pkb": "1:10:-5.55;1:14:-4.98;1:17:-4.46;1:18:-7.27;1:20:-4.36",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@]1(O)C=CO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-Ajoene",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-Ajoene",
            "KEGG: C16757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14OS3",
        "id": "cpd16554",
        "inchikey": "IXELFRRANAOWSF-ALCCZGGFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "(Z)-Ajoene",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.69;1:5:14.90",
        "pkb": "1:7:-8.10",
        "smiles": "C=CCSS/C=C\\CS(=O)CC=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-Ajoene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-Ajoene",
            "KEGG: C16758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14OS3",
        "id": "cpd16555",
        "inchikey": "IXELFRRANAOWSF-FNORWQNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "(E)-Ajoene",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.69;1:5:14.90",
        "pkb": "1:6:-8.10",
        "smiles": "C=CCSS/C=C/CS(=O)CC=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Allyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Cysteine, S-2-propenyl-; S--2-propenyl-L-cysteine; S-Allyl-L-cysteine; S-Allylcysteine; S-allyl-L-cysteine; S-allylcysteine; allylcysteine",
            "KEGG: C16759",
            "MetaCyc: CPD-9298",
            "PlantCyc: CPD-9298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.23,
        "deltagerr": 1.02,
        "formula": "C6H11NO2S",
        "id": "cpd16556",
        "inchikey": "ZFAHNWWNDFHPOH-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "S-Allyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.53",
        "pkb": "1:10:9.14",
        "smiles": "C=CCSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aloe emodin anthrone",
        "abstract_compound": null,
        "aliases": [
            "Name: Aloe emodin anthrone",
            "KEGG: C16760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.92,
        "deltagerr": 3.93,
        "formula": "C15H12O4",
        "id": "cpd16557",
        "inchikey": "AVZIASIVCYCZND-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Aloe emodin anthrone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.68;1:15:9.04;1:17:8.38;1:19:14.93",
        "pkb": "1:15:-5.62;1:16:-7.78;1:17:-5.63;1:19:-2.87",
        "smiles": "O=C1c2c(O)cccc2Cc2cc(CO)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neosurugatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neosurugatoxin",
            "KEGG: C16761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -423.25,
        "deltagerr": 5.94,
        "formula": "C30H34BrN5O15",
        "id": "cpd16558",
        "inchikey": "BQGIDCZWFREXJV-FERWQKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.0,
        "name": "Neosurugatoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.75;1:30:13.41;1:31:14.45;1:36:13.90;1:44:13.06;1:45:12.42;1:47:8.27;1:49:11.97",
        "pkb": "1:30:-3.66;1:31:-3.65;1:36:-3.65;1:44:-3.67;1:45:-3.95",
        "smiles": "C[C@@]1(O)C2=Nc3c([nH]c(=O)[nH]c3=O)NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]12C(=O)Nc1cc(Br)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteoskyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Luteoskyrin",
            "KEGG: C16763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H22O12",
        "id": "cpd16559",
        "inchikey": "KXNUPFFSGSRABD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.0,
        "name": "Luteoskyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:33:8.95;1:34:10.54;1:36:11.12;1:37:9.52;1:39:7.44;1:40:8.04;1:41:14.30;1:42:14.90",
        "pkb": "1:33:-6.27;1:34:-5.55;1:36:-5.55;1:37:-6.27;1:39:-5.88;1:40:-5.88;1:41:-3.04;1:42:-3.04",
        "smiles": "Cc1cc(O)c2c(c1O)C(=O)C13C(=C(O)C4C(O)C1C1C(O)C3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)C341)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rugulosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rugulosin",
            "KEGG: C16764"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H21O10",
        "id": "cpd16560",
        "inchikey": "OYNIPTDPTUSUAY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "Rugulosin",
        "notes": [
            "GC"
        ],
        "pka": "1:33:8.28;1:35:7.20;1:37:7.73;1:38:8.87;1:39:14.30;1:40:14.90",
        "pkb": "1:30:-7.52;1:32:-8.13;1:33:-6.34;1:35:-6.34;1:37:-5.82;1:38:-5.82;1:39:-3.04;1:40:-3.04",
        "smiles": "Cc1cc([O-])c2c(c1)C(=O)C13C(=C(O)C4C(O)C1C1C(O)C3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)C341)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citrinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Citrinin",
            "KEGG: C16765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.2,
        "deltagerr": 2.78,
        "formula": "C13H13O5",
        "id": "cpd16561",
        "inchikey": "CQIUKKVOEOPUDV-IYSWYEEDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Citrinin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.32;1:17:9.29",
        "pkb": "1:9:-4.79;1:11:-7.79;1:13:-9.88",
        "smiles": "CC1=C2C(=CO[C@H](C)[C@H]2C)C([O-])=C(C(=O)O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citreoviridin",
        "abstract_compound": null,
        "aliases": [
            "Name: Citreoviridin; citreoviridin",
            "EcoCyc: CPD-11925",
            "KEGG: C16766",
            "MetaCyc: CPD-11925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.47,
        "deltagerr": 3.42,
        "formula": "C23H30O6",
        "id": "cpd16562",
        "inchikey": "JLSVDPQAIKFBTO-OMCRQDLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "Citreoviridin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.03;1:23:12.60",
        "pkb": "1:7:-7.32;1:17:-4.15;1:22:-3.66;1:23:-3.76;1:25:-4.93",
        "smiles": "COc1cc(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyriculol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyriculol",
            "KEGG: C16788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.94,
        "deltagerr": 1.16,
        "formula": "C14H16O4",
        "id": "cpd16563",
        "inchikey": "YUQDGJSYYKKISE-COOXUBAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Pyriculol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:8.35;1:16:14.91;1:17:13.47",
        "pkb": "1:14:-6.00;1:16:-3.33;1:17:-3.34;1:18:-7.32",
        "smiles": "C/C=C/[C@H](O)[C@H](O)/C=C/c1cccc(O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toxoflavine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-dimethyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione; Toxoflavine; toxoflavin; xanthothricin",
            "KEGG: C16789",
            "MetaCyc: CPD-21056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.75,
        "deltagerr": 2.93,
        "formula": "C7H7N5O2",
        "id": "cpd16564",
        "inchikey": "SLGRAIAQIAUZAQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Toxoflavine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-7.76;1:10:-0.89",
        "smiles": "Cn1ncnc2c(=O)n(C)c(=O)nc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coronatine",
        "abstract_compound": null,
        "aliases": [
            "Name: Coronatine; coronatine; cyclopropanecarboxylic acid",
            "CornCyc: CPD-7081",
            "KEGG: C16790",
            "MetaCyc: CPD-7081",
            "PlantCyc: CPD-7081"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.68,
        "deltagerr": 2.66,
        "formula": "C18H24NO4",
        "id": "cpd16565",
        "inchikey": "FMGBNISRFNDECK-CZSBRECXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Coronatine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.51;1:20:4.00",
        "pkb": "1:13:-7.42;1:16:0.27",
        "smiles": "CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Panaxytriol",
        "abstract_compound": null,
        "aliases": [
            "Name: Panaxytriol",
            "KEGG: C16792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.5,
        "deltagerr": 9.33,
        "formula": "C17H26O3",
        "id": "cpd16566",
        "inchikey": "RDIMTXDFGHNINN-BRWVUGGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Panaxytriol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.14;1:19:13.81;1:20:15.18",
        "pkb": "1:9:-3.55;1:19:-3.31;1:20:-3.16",
        "smiles": "C=C[C@@H](O)C#CC#CC[C@@H](O)[C@H](O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difenacoum",
        "abstract_compound": null,
        "aliases": [
            "Name: Difenacoum",
            "KEGG: C16807"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.01,
        "deltagerr": 3.91,
        "formula": "C31H23O3",
        "id": "cpd16567",
        "inchikey": "FVQITOLOYMWVFU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "Difenacoum",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:5.80",
        "pkb": "1:11:-7.13;1:12:-6.83",
        "smiles": "O=c1oc2ccccc2c([O-])c1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosilybin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isosilybin",
            "KEGG: C16808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.7,
        "deltagerr": 3.9,
        "formula": "C25H22O10",
        "id": "cpd16568",
        "inchikey": "FDQAOULAVFHKBX-DBMPWETRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Isosilybin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.29;1:13:9.28;1:14:7.75;1:27:14.56;1:33:10.02",
        "pkb": "1:6:-4.04;1:13:-5.08;1:14:-6.39;1:21:-5.23;1:27:-2.99;1:33:-5.10;1:34:-4.62",
        "smiles": "COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isovaltrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Isovaltrate",
            "KEGG: C16809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -235.86,
        "deltagerr": 4.39,
        "formula": "C22H30O8",
        "id": "cpd16569",
        "inchikey": "XLACUABANMZLCJ-KVJIRVJXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Isovaltrate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:18.24",
        "pkb": "1:4:-4.99;1:13:-6.61;1:20:-7.09;1:27:-7.57;1:29:-4.15",
        "smiles": "CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bioresmethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bioresmethrin",
            "KEGG: C16810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.46,
        "deltagerr": 2.41,
        "formula": "C22H26O3",
        "id": "cpd16570",
        "inchikey": "VEMKTZHHVJILDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Bioresmethrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-2.85;1:25:-7.10",
        "smiles": "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valeranone",
        "abstract_compound": null,
        "aliases": [
            "Name: Valeranone",
            "KEGG: C16813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.48,
        "deltagerr": 6.27,
        "formula": "C15H26O",
        "id": "cpd16571",
        "inchikey": "HDVXJTYHXDVWQO-NWANDNLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Valeranone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-7.48",
        "smiles": "CC(C)[C@H]1CC[C@@]2(C)CCCC(=O)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-cadinene; alpha-Cadinene",
            "KEGG: C16815",
            "MetaCyc: CPD-8788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd16572",
        "inchikey": "QMAYBMKBYCGXDH-KKUMJFAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Cadinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@H]2[C@H](C(C)C)CC=C(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ophiobolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z)-ophiobola-7,19-dien-3-ol; Ophiobolene; Ophiobolin F; ophiobolene; ophiobolin F",
            "KEGG: C16818",
            "MetaCyc: CPD-16664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.58,
        "deltagerr": 4.24,
        "formula": "C25H42O",
        "id": "cpd16573",
        "inchikey": "JNYWQVTXIGGOTC-AIKDQUDGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Ophiobolene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:19.72",
        "pkb": "1:18:-0.74",
        "smiles": "CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)/C(C)=C\\C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neotigogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neotigogenin",
            "KEGG: C16819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.87,
        "deltagerr": 10.76,
        "formula": "C27H44O3",
        "id": "cpd16574",
        "inchikey": "GMBQZIIUCVWOCD-PUHUBZITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Neotigogenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:18.30",
        "pkb": "1:3:-4.92;1:5:-4.05;1:30:-1.36",
        "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "k-Strophanthin-beta",
        "abstract_compound": null,
        "aliases": [
            "Name: k-Strophanthin-beta",
            "KEGG: C16820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -406.06,
        "deltagerr": 12.99,
        "formula": "C36H54O14",
        "id": "cpd16575",
        "inchikey": "FHIREUBIEIPPMC-SADZTDHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 710.0,
        "name": "k-Strophanthin-beta",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.20;1:9:14.54;1:10:13.15;1:29:13.98;1:44:7.18;1:49:15.08",
        "pkb": "1:6:-3.95;1:9:-3.68;1:10:-3.65;1:17:-4.14;1:29:-3.19;1:38:0.27;1:49:-2.98",
        "smiles": "CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guvacoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Guvacoline",
            "KEGG: C16821"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 51.03,
        "deltagerr": 2.0,
        "formula": "C7H12NO2",
        "id": "cpd16576",
        "inchikey": "DYPLDWLIOGXSSE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "Guvacoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:8.75;1:8:-7.72",
        "smiles": "COC(=O)C1=CCC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Aminocamptothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Aminocamptothecin",
            "KEGG: C16822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.07,
        "deltagerr": 5.06,
        "formula": "C20H17N3O4",
        "id": "cpd16577",
        "inchikey": "FUXVKZWTXQUGMW-FQEVSTJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "9-Aminocamptothecin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:13.18;1:25:11.69",
        "pkb": "1:7:3.91;1:22:-5.27;1:23:-7.73;1:25:-4.24;1:27:0.02",
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Distigmine",
        "abstract_compound": null,
        "aliases": [
            "Name: Distigmine",
            "KEGG: C16823"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -21.1,
        "deltagerr": 3.89,
        "formula": "C22H32N4O4",
        "id": "cpd16578",
        "inchikey": "AHZBEVXBKNYXPU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Distigmine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.23;1:9:19.83",
        "pkb": "",
        "smiles": "CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein L-selenocysteine; Selenoprotein",
            "KEGG: C16824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12O",
        "id": "cpd16579",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Selenoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neomenthyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Neomenthyl acetate",
            "KEGG: C16825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.08,
        "deltagerr": 1.87,
        "formula": "C12H22O2",
        "id": "cpd16580",
        "inchikey": "XHXUANMFYXWVNG-USWWRNFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Neomenthyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.00",
        "smiles": "CC(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Coumaroyl-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-(4-Coumaroyl)-beta-D-glucose; 1-O-(4-Hydroxycinnamoyl)-beta-D-glucose; p-Coumaroyl-D-glucose",
            "KEGG: C16827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.54,
        "deltagerr": 1.0,
        "formula": "C15H18O8",
        "id": "cpd16581",
        "inchikey": "DSNCQKUYZOSARM-QVLXMGEUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "p-Coumaroyl-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.40;1:20:15.03;1:21:13.19;1:22:14.42;1:23:12.20",
        "pkb": "1:7:-5.95;1:12:-6.92;1:14:-4.39;1:20:-2.98;1:21:-3.65;1:22:-3.68;1:23:-3.96",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caffeoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Caffeic acid quinone; Caffeoquinone",
            "KEGG: C16828"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.04,
        "deltagerr": 1.88,
        "formula": "C9H5O4",
        "id": "cpd16582",
        "inchikey": "QPYQKHOKNCVKGE-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Caffeoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.89",
        "pkb": "1:7:-9.02",
        "smiles": "O=C([O-])/C=C/C1=CC(=O)C(=O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Humulene",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Humulene; gamma-humulene",
            "KEGG: C16829",
            "MetaCyc: CPD-8730",
            "PlantCyc: CPD-8730",
            "RiceCyc: CPD-8730",
            "SorghumCyc: CPD-8730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd16583",
        "inchikey": "FNXUOGPQAOCFKU-PVYBRLDNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "gamma-Humulene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1/C=C/C(C)(C)CCC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein N6-(dihydrolipoyl)lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein N6-(dihydrolipoyl)lysine",
            "KEGG: C16832",
            "iRS1563: M_C16832_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NORS2",
        "id": "cpd16584",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 629.0,
        "name": "Protein N6-(dihydrolipoyl)lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.82;1:8:10.45;1:12:12.99",
        "pkb": "1:11:-3.16",
        "smiles": "*NC(=O)CCCCC(S)CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Phenylalanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Amino-3-phenylpropanoyl-CoA; (R)-beta-Phenylalanoyl-CoA; Amino phenylpropanoyl-CoA; beta-Phenylalanoyl-CoA",
            "KEGG: C16833"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -329.18,
        "deltagerr": 2.08,
        "formula": "C30H42N8O17P3S",
        "id": "cpd16585",
        "inchikey": "SUUAAMNYLVZHRN-JOQFVOQGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "beta-Phenylalanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:3.27;1:42:0.92;1:43:5.94;1:57:0.83",
        "pkb": "1:9:8.68;1:49:-1.06;1:51:4.89;1:53:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([NH3+])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Pentanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Pentanol; 1-pentanol; n-pentanol; n-pentyl-alcohol; pentan-1-ol; pentanol; pentyl-alcohol",
            "KEGG: C16834",
            "MetaCyc: PENTANOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.25,
        "deltagerr": 0.37,
        "formula": "C5H12O",
        "id": "cpd16586",
        "inchikey": "AMQJEAYHLZJPGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "1-Pentanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.84",
        "pkb": "1:1:-1.99",
        "smiles": "CCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Succindialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Succindialdehyde; Succinic aldehyde",
            "BiGG: sucald",
            "JP_Creinhardtii_MSB: M_sucald_c",
            "KEGG: C16835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.05,
        "deltagerr": 0.32,
        "formula": "C4H6O2",
        "id": "cpd16587",
        "inchikey": "PCSMJKASWLYICJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Succindialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.12",
        "pkb": "1:1:-6.65;1:6:-7.30",
        "smiles": "O=CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4'-Bipiperidine-1'-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4'-Bipiperidine-1'-carboxylic acid; [1,4'-Bipiperidine]-1'-carboxylic acid",
            "KEGG: C16836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.44,
        "deltagerr": 3.58,
        "formula": "C11H20N2O2",
        "id": "cpd16588",
        "inchikey": "FJWVEDMJFKIJFB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "1,4'-Bipiperidine-1'-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.04",
        "pkb": "1:4:9.60",
        "smiles": "O=C([O-])N1CCC([NH+]2CCCCC2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Amino-1-piperidinecarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-1-piperidinecarboxylic acid",
            "KEGG: C16837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.99,
        "deltagerr": 1.77,
        "formula": "C6H12N2O2",
        "id": "cpd16589",
        "inchikey": "NQNQKLBWDARKDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "4-Amino-1-piperidinecarboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.03",
        "pkb": "1:1:9.98",
        "smiles": "[NH3+]C1CCN(C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alternariol",
        "abstract_compound": null,
        "aliases": [
            "Name: Alternariol",
            "KEGG: C16838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.1,
        "deltagerr": 2.94,
        "formula": "C14H10O5",
        "id": "cpd16590",
        "inchikey": "CEBXXEKPIIDJHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Alternariol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:7.63;1:18:10.26;1:19:8.51",
        "pkb": "1:16:-7.23;1:17:-7.14;1:18:-4.03;1:19:-5.79",
        "smiles": "Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Squalamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Squalamine",
            "KEGG: C16841"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -137.7,
        "deltagerr": 7.46,
        "formula": "C34H67N3O5S",
        "id": "cpd16591",
        "inchikey": "UIRKNQLZZXALBI-MSVGPLKSSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 629.0,
        "name": "Squalamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:-1.26",
        "pkb": "1:16:10.89;1:18:-0.50;1:22:10.11;1:43:8.57",
        "smiles": "CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H]([NH2+]CCC[NH2+]CCCC[NH3+])C[C@@H]1C[C@H]3O)OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynojirimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,4R,5S)-2-hydroxymethyl-piperidine-3,4,5-triol; 1,5-deoxy-1,5-imino-D-mannitol; 1,5-dideoxy-1,5-imino-D-glucitol; 1-deoxynojirimycin; DNJ; Deoxynojirimycin; Moranolin; dNM",
            "BrachyCyc: 1-DEOXYNOJIRIMYCIN",
            "KEGG: C16843",
            "MetaCyc: 1-DEOXYNOJIRIMYCIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -19.11,
        "deltagerr": 2.18,
        "formula": "C6H14NO4",
        "id": "cpd16592",
        "inchikey": "LXBIFEVIBLOUGU-JGWLITMVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Deoxynojirimycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.45;1:9:14.04;1:10:12.91;1:11:14.87",
        "pkb": "1:6:8.06;1:8:-2.78;1:9:-3.47;1:10:-3.34;1:11:-3.61",
        "smiles": "OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-OHACYL-ACP_LPS",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxyacyl-acp",
            "iAbaylyiv4: 3-OHACYL-ACP_LPS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16594",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-hydroxyacyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ACYL-ACP_LPS",
        "abstract_compound": null,
        "aliases": [
            "Name: generic acyl-acp for lipopolysaccharides",
            "iAbaylyiv4: ACYL-ACP_LPS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16595",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic acyl-acp for lipopolysaccharides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ACYL-ACP_PL",
        "abstract_compound": null,
        "aliases": [
            "Name: generic acyl-acp for phospholipids",
            "iAbaylyiv4: ACYL-ACP_PL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16596",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic acyl-acp for phospholipids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ACYL-ACP_TAG",
        "abstract_compound": null,
        "aliases": [
            "Name: generic acyl-acp for triacylglycerols",
            "iAbaylyiv4: ACYL-ACP_TAG"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16597",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic acyl-acp for triacylglycerols",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ACYL-COA_TAG",
        "abstract_compound": null,
        "aliases": [
            "Name: generic acyl-coa for triacylglycerols",
            "iAbaylyiv4: ACYL-COA_TAG"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16598",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic acyl-coa for triacylglycerols",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ACYL-COA_WAX",
        "abstract_compound": null,
        "aliases": [
            "Name: generic acyl-coa for wax esters",
            "iAbaylyiv4: ACYL-COA_WAX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16599",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic acyl-coa for wax esters",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ACYL-OH_WAX",
        "abstract_compound": null,
        "aliases": [
            "Name: generic acyl alcohol for wax esters",
            "iAbaylyiv4: ACYL-OH_WAX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic acyl alcohol for wax esters",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "AFATTYACID_FREE_W",
        "abstract_compound": null,
        "aliases": [
            "Name: generic fatty acid chain for free molecules (mass)",
            "iAbaylyiv4: AFATTYACID_FREE_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic fatty acid chain for free molecules (mass)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "AFATTYACID_TAG",
        "abstract_compound": null,
        "aliases": [
            "Name: generic fatty acid chain of triacylglycerol",
            "iAbaylyiv4: AFATTYACID_TAG"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic fatty acid chain of triacylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "AFATTYACID_WAX",
        "abstract_compound": null,
        "aliases": [
            "Name: generic fatty acid chain coming from wax ester degradation",
            "iAbaylyiv4: AFATTYACID_WAX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16603",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic fatty acid chain coming from wax ester degradation",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C10:0-CARBOXY2ENOYLCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-9-carboxynon-2-enoyl-coa",
            "iAbaylyiv4: C10:0-CARBOXY2ENOYLCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16604",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans-9-carboxynon-2-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C10:0-CARBOXY3HYDROXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-carboxy-3-hydroxynonanoyl-coa",
            "iAbaylyiv4: C10:0-CARBOXY3HYDROXYCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16605",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "9-carboxy-3-hydroxynonanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C10:0-CARBOXY3OXOCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-carboxy-3-oxononanoyl-coa",
            "iAbaylyiv4: C10:0-CARBOXY3OXOCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16606",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "9-carboxy-3-oxononanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C10:0-CARBOXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-carboxynonanoyl-coa",
            "iAbaylyiv4: C10:0-CARBOXYCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16607",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "9-carboxynonanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C12:1(C3)-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-dodec-3-enoyl-acp",
            "iAbaylyiv4: C12:1(C3)-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16608",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-dodec-3-enoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C14:1(C5)",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-tetradec-4-enoate",
            "iAbaylyiv4: C14:1(C5)"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-tetradec-4-enoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C14:1(C5)-2ENOYLACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,cis-tetradec-2,4-enoyl-acp",
            "iAbaylyiv4: C14:1(C5)-2ENOYLACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16610",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans,cis-tetradec-2,4-enoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C14:1(C5)-2ENOYLCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,cis-tetradec-2,4-enoyl-coa",
            "iAbaylyiv4: C14:1(C5)-2ENOYLCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans,cis-tetradec-2,4-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C14:1(C5)-3HYDROXYACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-hydroxytetradec-4-enoyl-acp",
            "iAbaylyiv4: C14:1(C5)-3HYDROXYACP"
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        "abbreviation": "C16:1(C7)",
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            "iAbaylyiv4: C16:1(C7)"
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        "abbreviation": "C16:1(C7)-2ENOYLACP",
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        "name": "trans,cis-hexadec-2,7-enoyl-acp",
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        "source": "Published Model"
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        "comprised_of": null,
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        "charge": 0,
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        "aliases": [
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            "iAbaylyiv4: C16:1(C7)-3OXOACP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "name": "cis-3-oxohexadec-7-enoyl-acp",
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    },
    {
        "abbreviation": "C16:1(C7)-3OXOCOA",
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        "aliases": [
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "cis-3-oxohexadec-7-enoyl-coa",
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        "source": "Published Model"
    },
    {
        "abbreviation": "C16:1(C7)-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-hexadec-7-enoyl-acp",
            "iAbaylyiv4: C16:1(C7)-ACP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "cis-hexadec-7-enoyl-acp",
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        "source": "Published Model"
    },
    {
        "abbreviation": "C16:1(C7)-ALDEHYDE",
        "abstract_compound": null,
        "aliases": [
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            "iAbaylyiv4: C16:1(C7)-ALDEHYDE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "cis-hexadec-7-enal",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C16:1(C7)-COA",
        "abstract_compound": null,
        "aliases": [
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            "iAbaylyiv4: C16:1(C7)-COA"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "name": "cis-hexadec-7-enoyl-coa",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C16:1(C7)-OH",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-hexadec-7-enol",
            "iAbaylyiv4: C16:1(C7)-OH"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "cis-hexadec-7-enol",
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        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C18:0-ACP",
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        "aliases": [
            "Name: octadenoyl-acp",
            "iAbaylyiv4: C18:0-ACP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 0.0,
        "name": "octadenoyl-acp",
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        "pka": "",
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        "source": "Published Model"
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        "abbreviation": "C18:1(C9)-2ENOYLACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,cis-octadec-2,9-enoyl-acp",
            "iAbaylyiv4: C18:1(C9)-2ENOYLACP"
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        "charge": 0,
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        "name": "trans,cis-octadec-2,9-enoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C18:1(C9)-2ENOYLCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,cis-octadec-2,9-enoyl-coa",
            "iAbaylyiv4: C18:1(C9)-2ENOYLCOA"
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        "charge": 0,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16631",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans,cis-octadec-2,9-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C18:1(C9)-3HYDROXYACP",
        "abstract_compound": null,
        "aliases": [
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            "iAbaylyiv4: C18:1(C9)-3HYDROXYACP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "cis-3-hydroxyoctadec-9-enoyl-acp",
        "notes": null,
        "pka": "",
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        "smiles": "",
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    },
    {
        "abbreviation": "C18:1(C9)-3HYDROXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-hydroxyoctadec-9-enoyl-coa",
            "iAbaylyiv4: C18:1(C9)-3HYDROXYCOA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16633",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "cis-3-hydroxyoctadec-9-enoyl-coa",
        "notes": null,
        "pka": "",
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        "source": "Published Model"
    },
    {
        "abbreviation": "C18:1(C9)-3OXOACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-oxooctadec-9-enoyl-acp",
            "iAbaylyiv4: C18:1(C9)-3OXOACP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16634",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 0.0,
        "name": "cis-3-oxooctadec-9-enoyl-acp",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C18:1(C9)-3OXOCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-oxooctadec-9-enoyl-coa",
            "iAbaylyiv4: C18:1(C9)-3OXOCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16635",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-3-oxooctadec-9-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C18:1(C9)-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-octadec-9-enoyl-acp",
            "iAbaylyiv4: C18:1(C9)-ACP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16636",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-octadec-9-enoyl-acp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C18:1(C9)-ALDEHYDE",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-octadec-9-enal",
            "iAbaylyiv4: C18:1(C9)-ALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16637",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-octadec-9-enal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C18:1(C9)-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-octadec-9-enoyl-CoA; 18:1 cis-9; 18:1(n-9); cis-octadec-9-enoyl-CoA; cis-octadec-9-enoyl-coa; oleoyl-CoA; oleoyl-CoA (cis)",
            "AraCyc: OLEOYL-COA",
            "BrachyCyc: OLEOYL-COA",
            "ChlamyCyc: OLEOYL-COA",
            "CornCyc: OLEOYL-COA",
            "MetaCyc: OLEOYL-COA"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -104.69,
        "deltagerr": 2.67,
        "formula": "C39H64N7O17P3S",
        "id": "cpd16638",
        "inchikey": "XDUHQPOXLUAVEE-BPMMELMSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-octadec-9-enoyl-coa",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:49:-3.87",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C18:1(C9)-OH",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-octadec-9-enol",
            "iAbaylyiv4: C18:1(C9)-OH"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "cis-octadec-9-enol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C5:0-2ENOYLCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-pent-2-enoyl-coa",
            "iAbaylyiv4: C5:0-2ENOYLCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16640",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans-pent-2-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C5:0-3HYDROXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxypentanoyl-coa",
            "iAbaylyiv4: C5:0-3HYDROXYCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-hydroxypentanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C5:0-3OXOCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxopentanoyl-coa",
            "iAbaylyiv4: C5:0-3OXOCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16642",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-oxopentanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C5:0-CARBOXY3HYDROXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-carboxy-3-hydroxybutanoyl-coa",
            "iAbaylyiv4: C5:0-CARBOXY3HYDROXYCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16643",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "4-carboxy-3-hydroxybutanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C5:0-CARBOXY3OXOCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-carboxy-3-oxobutanoyl-coa",
            "iAbaylyiv4: C5:0-CARBOXY3OXOCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16644",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "4-carboxy-3-oxobutanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C6:1(C4)-2ENOYLCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,trans-hex-2,4-enoyl-coa",
            "iAbaylyiv4: C6:1(C4)-2ENOYLCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16645",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans,trans-hex-2,4-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C6:1(C4)-3HYDROXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-hydroxyhex-4-enoyl-coa",
            "iAbaylyiv4: C6:1(C4)-3HYDROXYCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16646",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "trans-3-hydroxyhex-4-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C6:1(C4)-3OXOCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-oxohex-4-enoyl-coa",
            "iAbaylyiv4: C6:1(C4)-3OXOCOA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5O6",
        "id": "cpd16647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "trans-3-oxohex-4-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C6:2(C2,C4)",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-butenylidene)acetic acid; (E,E)-2,4-hexadienoic acid; 1,3-pentadiene-1-carboxylic acid; 2,4-hexadienoic acid; 2-propenylacrylic acid; alpha-trans-gamma-trans-Sorbic acid; crotylidene acetic acid; hexa-2,4-dienoic acid; hexadienoic acid; panosorb; preservastat; sorbate; sorbic acid; sorbistat; trans,trans-2,4-hexadienoic acid; trans,trans-sorbic acid",
            "EcoCyc: CPD-3624",
            "MetaCyc: CPD-3624",
            "iAbaylyiv4: C6:2(C2,C4)"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 26.59,
        "deltagerr": 0.6,
        "formula": "C6H7O2",
        "id": "cpd16648",
        "inchikey": "WSWCOQWTEOXDQX-MQQKCMAXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 944.0,
        "name": "sorbate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.78",
        "pkb": "",
        "smiles": "C/C=C/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C8:0-CARBOXY2ENOYLCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-7-carboxyhept-2-enoyl-coa",
            "iAbaylyiv4: C8:0-CARBOXY2ENOYLCOA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H41N7O19P3S",
        "id": "cpd16649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 928.0,
        "name": "trans-7-carboxyhept-2-enoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C8:0-CARBOXY3HYDROXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-carboxy-3-hydroxyheptanoyl-coa",
            "iAbaylyiv4: C8:0-CARBOXY3HYDROXYCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10O3",
        "id": "cpd16650",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "7-carboxy-3-hydroxyheptanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C8:0-CARBOXY3OXOCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-carboxy-3-oxoheptanoyl-coa",
            "iAbaylyiv4: C8:0-CARBOXY3OXOCOA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10O3",
        "id": "cpd16651",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "7-carboxy-3-oxoheptanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "C8:0-CARBOXYCOA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-carboxyheptanoyl-coa",
            "iAbaylyiv4: C8:0-CARBOXYCOA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H41N7O19P3S",
        "id": "cpd16652",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 928.0,
        "name": "7-carboxyheptanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "COFACTOR_W",
        "abstract_compound": null,
        "aliases": [
            "Name: generic cofactor molecule (mass)",
            "iAbaylyiv4: COFACTOR_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16653",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic cofactor molecule (mass)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "CPD-3571",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-propanetricarboxylic acid; Propane-1,2,3-tricarboxylate; Tricarballylate; beta-carboxyglutaric acid; propane 1,2,3-tricarboxylic acid; propane-1,2,3-tricarboxylate; tricarballylate; tricarballylic acid",
            "BiGG: tcb",
            "EcoCyc: CPD-3571",
            "KEGG: C19806",
            "MetaCyc: CPD-3571",
            "iAbaylyiv4: CPD-3571"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -190.56,
        "deltagerr": 0.5,
        "formula": "C6H5O6",
        "id": "cpd16654",
        "inchikey": "KQTIIICEAUMSDG-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "tricarballylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.86;1:7:5.58;1:11:3.59",
        "pkb": "",
        "smiles": "O=C([O-])CC(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPDIM-6096",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxyphenyl-beta-hydroxypropionyl-coa",
            "iAbaylyiv4: CPDIM-6096"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H41N7O20P3S",
        "id": "cpd16655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 944.0,
        "name": "3,4-dihydroxyphenyl-beta-hydroxypropionyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "CPDIM-6098",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxyphenyl-beta-hydroxypropionyl-coa",
            "iAbaylyiv4: CPDIM-6098"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H41N7O19P3S",
        "id": "cpd16656",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 928.0,
        "name": "4-hydroxyphenyl-beta-hydroxypropionyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "CPDIM-6112",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylsalicylate",
            "iAbaylyiv4: CPDIM-6112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10O3",
        "id": "cpd16657",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "ethylsalicylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "CPDIM-6115",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzylacetate",
            "iAbaylyiv4: CPDIM-6115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10O3",
        "id": "cpd16658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "4-hydroxybenzylacetate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "CPDIM-6118",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxyphenylpropionyl-coa",
            "iAbaylyiv4: CPDIM-6118"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H41N7O19P3S",
        "id": "cpd16659",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 928.0,
        "name": "3,4-dihydroxyphenylpropionyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "hsl",
        "abstract_compound": null,
        "aliases": [
            "iMO1053-PAO1: hsl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "homoserine lactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PEPTIDO_W",
        "abstract_compound": null,
        "aliases": [
            "Name: generic peptidoglycan (mass)",
            "iAbaylyiv4: PEPTIDO_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16661",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic peptidoglycan (mass)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PL_W",
        "abstract_compound": null,
        "aliases": [
            "Name: generic phospholipid (mass)",
            "iAbaylyiv4: PL_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16662",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic phospholipid (mass)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "POLYSACCH_FREE_W",
        "abstract_compound": null,
        "aliases": [
            "Name: generic free polysaccharide (mass)",
            "iAbaylyiv4: POLYSACCH_FREE_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16663",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic free polysaccharide (mass)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PROPANAMIDE",
        "abstract_compound": null,
        "aliases": [
            "Name: propane amide",
            "iAbaylyiv4: PROPANAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO",
        "id": "cpd16664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "propane amide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PROPANENITRILE",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5N",
        "id": "cpd16665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 55.0,
        "name": "propane nitrile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "PROPIONALDOXIME",
        "abstract_compound": null,
        "aliases": [
            "Name: propane aldoxime",
            "iAbaylyiv4: PROPIONALDOXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N3O4",
        "id": "cpd16666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "propane aldoxime",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "UDP-POLYSACCH_LPS",
        "abstract_compound": null,
        "aliases": [
            "Name: generic udp-polysaccharide",
            "iAbaylyiv4: UDP-POLYSACCH_LPS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O5",
        "id": "cpd16667",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "generic udp-polysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "WAX-ESTER",
        "abstract_compound": null,
        "aliases": [
            "Name: generic wax esters",
            "iAbaylyiv4: WAX-ESTER"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O5",
        "id": "cpd16668",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 203.0,
        "name": "generic wax esters",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "WAX-ESTER_W",
        "abstract_compound": null,
        "aliases": [
            "Name: generic wax esters (mass)",
            "iAbaylyiv4: WAX-ESTER_W"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16669",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "generic wax esters (mass)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Unbranched cardiolipin",
        "abstract_compound": null,
        "aliases": [
            "Name: Unbranched cardiolipin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16670",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Unbranched cardiolipin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isobranched carbiolipin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobranched carbiolipin"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9N2O5",
        "id": "cpd16671",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Isobranched carbiolipin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisobranched cardiolipin",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisobranched cardiolipin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16672",
        "inchikey": "",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Anteisobranched cardiolipin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Unbranched phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Unbranched phosphatidylethanolamine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16673",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Unbranched phosphatidylethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isobranched phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobranched phosphatidylethanolamine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16674",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Isobranched phosphatidylethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisobranched phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisobranched phosphatidylethanolamine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27N2O8PRS",
        "id": "cpd16675",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Anteisobranched phosphatidylethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Unbranched phosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Unbranched phosphatidylglycerol"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H41N2O8PRS",
        "id": "cpd16676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "Unbranched phosphatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isobranched phosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobranched phosphatidylglycerol"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H37N2O8PRS",
        "id": "cpd16677",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "Isobranched phosphatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisobranched phosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisobranched phosphatidylglycerol"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C57H108O17P2",
        "id": "cpd16678",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1126.0,
        "name": "Anteisobranched phosphatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Unbranched, unsubstituted lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Unbranched, unsubstituted lipoteichoic acid"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H140O17P2",
        "id": "cpd16679",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1350.0,
        "name": "Unbranched, unsubstituted lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isobranched, unsubstituted lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobranched, unsubstituted lipoteichoic acid"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H132O17P2",
        "id": "cpd16680",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1342.0,
        "name": "Isobranched, unsubstituted lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisobranched, unsubstituted lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisobranched, unsubstituted lipoteichoic acid"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C81H156O17P2",
        "id": "cpd16681",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1462.0,
        "name": "Anteisobranched, unsubstituted lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Unbranched, glucose lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Unbranched, glucose lipoteichoic acid"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C81H148O17P2",
        "id": "cpd16682",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1454.0,
        "name": "Unbranched, glucose lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isobranched, glucose lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobranched, glucose lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H73NO8P",
        "id": "cpd16683",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "Isobranched, glucose lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisobranched, glucose lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisobranched, glucose lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H81NO8P",
        "id": "cpd16684",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.0,
        "name": "Anteisobranched, glucose lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Unbranched, N-acetyl-D-glucosamine lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Unbranched, N-acetyl-D-glucosamine lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H74O10P",
        "id": "cpd16685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 745.0,
        "name": "Unbranched, N-acetyl-D-glucosamine lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isobranched, N-acetyl-D-glucosamine lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobranched, N-acetyl-D-glucosamine lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H82O10P",
        "id": "cpd16686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 801.0,
        "name": "Isobranched, N-acetyl-D-glucosamine lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisobranched, N-acetyl-D-glucosamine lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisobranched, N-acetyl-D-glucosamine lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H39N2O8PRS",
        "id": "cpd16687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "Anteisobranched, N-acetyl-D-glucosamine lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Unbranched, D-alanine lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Unbranched, D-alanine lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H49N2O8PRS",
        "id": "cpd16688",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Unbranched, D-alanine lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Isobranched, D-alanine lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobranched, D-alanine lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31N2O8PRS",
        "id": "cpd16689",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "Isobranched, D-alanine lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Anteisobranched, D-alanine lipoteichoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Anteisobranched, D-alanine lipoteichoic acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O2",
        "id": "cpd16690",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "Anteisobranched, D-alanine lipoteichoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "co4051",
        "abstract_compound": null,
        "aliases": [
            "Name: C04051",
            "BiGG: C04051",
            "iJN746: co4051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N4O",
        "id": "cpd16736",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "C04051",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mucl",
        "abstract_compound": null,
        "aliases": [
            "Name: mucolactone",
            "BiGG: mucl",
            "iJN746: mucl"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5O4",
        "id": "cpd16737",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "mucolactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "oca",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-oxalcitromalate",
            "BiGG: oca",
            "iJN746: oca"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5O8",
        "id": "cpd16738",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "4-oxalcitromalate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "omaketo",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-oxalomesaconate (keto form)",
            "BiGG: omaketo",
            "iJN746: omaketo"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3O7",
        "id": "cpd16739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-oxalomesaconate (keto form)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2dhphaccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroxy-1,2-dihydrophenylacetyl-CoA",
            "BiGG: 2dhphaccoa",
            "iJN746: 2dhphaccoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H40N7O19P3S",
        "id": "cpd16740",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "1,2-Dihydroxy-1,2-dihydrophenylacetyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "nfmalm",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl maleamic acid; N-Formylmaleamic acid; N-formylmaleamate; N-formylmaleamic acid",
            "BiGG: nfmalm",
            "KEGG: C18232",
            "MetaCyc: CPD-12278",
            "iJN746: nfmalm"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.25,
        "deltagerr": 1.46,
        "formula": "C5H4NO4",
        "id": "cpd16741",
        "inchikey": "HSKSAKBZUITULZ-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "N-Formyl maleamic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.89;1:5:12.08",
        "pkb": "1:7:-5.03",
        "smiles": "O=CNC(=O)/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentso3",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-pentanesulfonate; Pentanesulfonic acid; pentane-1-sulfonate; pentanesulfonate",
            "BiGG: pentso3",
            "EcoCyc: CPD0-2075",
            "MetaCyc: CPD0-2075",
            "iJN746: pentso3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.92,
        "deltagerr": 0.82,
        "formula": "C5H11O3S",
        "id": "cpd16742",
        "inchikey": "RJQRCOMHVBLQIH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "pentanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:-0.73",
        "pkb": "",
        "smiles": "CCCCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptido_kt",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidoglycan subunit of P.putida KT2440",
            "BiGG: peptido_kt",
            "iJN746: peptido_kt"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H62N8O21",
        "id": "cpd16743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "Peptidoglycan subunit of P.putida KT2440",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C100mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: C10:0-Medium-chain length Polyhydroxyalkanoate.",
            "BiGG: C100mclPHA",
            "iJN746: C100mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O2R",
        "id": "cpd16744",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "C10:0-Medium-chain length Polyhydroxyalkanoate.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C120mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: C12:0-Medium-chain length Polyhydroxyalkanoate.",
            "BiGG: C120mclPHA",
            "iJN746: C120mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O2R",
        "id": "cpd16745",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "C12:0-Medium-chain length Polyhydroxyalkanoate.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C121mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: C12:1-Medium-chain length Polyhydroxyalkanoate.",
            "BiGG: C121mclPHA",
            "iJN746: C121mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O2R",
        "id": "cpd16746",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "C12:1-Medium-chain length Polyhydroxyalkanoate.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C140mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: C14:0-Medium-chain length Polyhydroxyalkanoate.",
            "BiGG: C140mclPHA",
            "iJN746: C140mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26O2R",
        "id": "cpd16747",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "C14:0-Medium-chain length Polyhydroxyalkanoate.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C141mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: C14:1-Medium-chain length Polyhydroxyalkanoate.",
            "BiGG: C141mclPHA",
            "iJN746: C141mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24O2R",
        "id": "cpd16748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "C14:1-Medium-chain length Polyhydroxyalkanoate.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C60mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: C6:0-Medium-chain length Polyhydroxyalkanoate",
            "BiGG: C60mclPHA",
            "iJN746: C60mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O2R",
        "id": "cpd16749",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "C6:0-Medium-chain length Polyhydroxyalkanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C80mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: C8:0-Medium-chain length Polyhydroxyalkanoate.",
            "BiGG: C80mclPHA",
            "iJN746: C80mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14O2R",
        "id": "cpd16750",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "C8:0-Medium-chain length Polyhydroxyalkanoate.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mclPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: Medium-chain length Polyhydroxyalkanoate (Total)",
            "BiGG: mclPHA",
            "iJN746: mclPHA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H64O8R4",
        "id": "cpd16751",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.0,
        "name": "Medium-chain length Polyhydroxyalkanoate (Total)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mclPHAg",
        "abstract_compound": null,
        "aliases": [
            "Name: Medium-chain length Polyhydroxyalkanoate growing.",
            "BiGG: mclPHAg",
            "iJN746: mclPHAg"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd16752",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1.0,
        "name": "Medium-chain length Polyhydroxyalkanoate growing.",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "R-3hcddec5ecoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Hydroxydodecanoyl-5-en-CoA",
            "BiGG: R_3hcddec5ecoa",
            "iJN746: R-3hcddec5ecoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H52N7O18P3S",
        "id": "cpd16753",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 959.0,
        "name": "(R)-Hydroxydodecanoyl-5-en-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "R-3hcmrs7ecoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-hydroxy-cis-myristol-7-eoyl-CoA",
            "BiGG: R_3hcmrs7ecoa",
            "iJN746: R-3hcmrs7ecoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H56N7O18P3S",
        "id": "cpd16754",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 987.0,
        "name": "(R)-3-hydroxy-cis-myristol-7-eoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "R-3hdcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Hydroxydecanoyl-CoA",
            "BiGG: R_3hdcoa",
            "iJN746: R-3hdcoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H50N7O18P3S",
        "id": "cpd16755",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 933.0,
        "name": "(R)-Hydroxydecanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "R-3hddcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxydodecanoyl-CoA",
            "BiGG: R_3hddcoa",
            "iJN746: R-3hddcoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H54N7O18P3S",
        "id": "cpd16756",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.0,
        "name": "(R)-3-Hydroxydodecanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "R-3hhcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Hydroxyhexanoyl-CoA",
            "BiGG: R_3hhcoa",
            "iJN746: R-3hhcoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H42N7O18P3S",
        "id": "cpd16757",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.0,
        "name": "(R)-Hydroxyhexanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "R-3hmrscoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-hydroxytetradecanoyl-coa",
            "BiGG: R_3hmrscoa",
            "iJN746: R-3hmrscoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H58N7O18P3S",
        "id": "cpd16758",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 989.0,
        "name": "(R)-3-hydroxytetradecanoyl-coa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "R-3hocoa",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Hydroxyoctanoyl-CoA",
            "BiGG: R_3hocoa",
            "iJN746: R-3hocoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H46N7O18P3S",
        "id": "cpd16759",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 905.0,
        "name": "(R)-Hydroxyoctanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ahhm3hd",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl-trihydrogen-diphosphate",
            "iIN800: 2ahhm3hd"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16760",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl-trihydrogen-diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pino",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phosphatidyl-P-myo-inositol",
            "iIN800: pino"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16761",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-phosphatidyl-P-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2ahhmpo",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol",
            "iIN800: 2ahhmpo"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2no3me6obe",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
            "MetaCyc: CPD-11662",
            "iIN800: 2no3me6obe"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 924.84,
        "deltagerr": 5.81,
        "formula": "C53H80O3",
        "id": "cpd16764",
        "inchikey": "XLPIHYMHOSPCOZ-IQSNHBBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:54:-9.59;1:56:-4.94",
        "smiles": "COC1=CC(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2no6oph",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonaprenyl-6-hydroxyphenol; 3-(all-trans-nonaprenyl)benzene-1,2-diol",
            "DF_Athaliana: CPDQT-16",
            "MetaCyc: CPD-9868",
            "iIN800: 2no6oph"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 926.44,
        "deltagerr": 5.43,
        "formula": "C51H78O2",
        "id": "cpd16765",
        "inchikey": "PKYZMVIVZPJXFM-XBVQZQHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-nonaprenyl-6-hydroxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.66;1:53:9.21",
        "pkb": "1:52:-6.30;1:53:-6.34",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2no6obe",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonaprenyl-6-methoxy-1,4-benzoquinone",
            "MetaCyc: CPD-11661",
            "iIN800: 2no6obe"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 910.76,
        "deltagerr": 5.77,
        "formula": "C52H78O3",
        "id": "cpd16766",
        "inchikey": "DSQJYJRTAYOLRM-JSGWLJPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-nonaprenyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:53:-9.61;1:55:-4.94",
        "smiles": "COC1=CC(=O)C=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
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        "aliases": [
            "Name: 2-nonaprenyl-6-methoxyphenol",
            "iIN800: 2no6moph"
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        "name": "2-nonaprenyl-6-methoxyphenol",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "2nophe",
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        "aliases": [
            "Name: 2-nonaprenylphenol",
            "MetaCyc: CPD-9863",
            "iIN800: 2nophe"
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        "deltagerr": 5.38,
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        "name": "2-nonaprenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:52:9.33",
        "pkb": "1:52:-6.01",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O",
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        "aliases": [
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            "iIN800: 3hc14coa"
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        "source": "Secondary Database"
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        "aliases": [
            "Name: 3-hydroxy-C16-CoA",
            "iIN800: 3hc16coa"
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        "aliases": [
            "Name: 3-hydroxy-C18-CoA",
            "iIN800: 3hc18coa"
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        "source": "Secondary Database"
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        "aliases": [
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            "iIN800: 3hc22coa"
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        "source": "Secondary Database"
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        "aliases": [
            "Name: 3-hydroxy-C24-CoA",
            "iIN800: 3hc24coa"
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        "aliases": [
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        "source": "Secondary Database"
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        "source": "Secondary Database"
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        "source": "Secondary Database"
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        "source": "Secondary Database"
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        "abbreviation": "3kc4coa",
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        "aliases": [
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            "iIN800: 3kc4coa"
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        "source": "Secondary Database"
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        "source": "Secondary Database"
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        "abbreviation": "3kc18coa",
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        "aliases": [
            "Name: 3-keto-C18-CoA",
            "iIN800: 3kc18coa"
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        "source": "Secondary Database"
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        "abbreviation": "3kc20coa",
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        "aliases": [
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            "iIN800: 3kc20coa"
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        "name": "3-keto-C20-CoA",
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        "source": "Secondary Database"
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        "abbreviation": "3kc22coa",
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            "Name: 3-keto-C22-CoA",
            "iIN800: 3kc22coa"
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        "source": "Secondary Database"
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        "abbreviation": "3kc24coa",
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            "Name: 3-keto-C24-CoA",
            "iIN800: 3kc24coa"
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        "source": "Secondary Database"
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        "abbreviation": "3kc26coa",
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            "Name: 3-keto-C26-CoA",
            "iIN800: 3kc26coa"
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        "source": "Secondary Database"
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        "abbreviation": "3kc10coa",
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            "Name: 3-keto-decanoyl-CoA",
            "iIN800: 3kc10coa"
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        "source": "Secondary Database"
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        "aliases": [
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            "iIN800: 3kc12coa"
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        "source": "Secondary Database"
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        "aliases": [
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        "source": "Secondary Database"
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        "source": "Secondary Database"
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        "abbreviation": "achybu",
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        "aliases": [
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        "abbreviation": "c20coa",
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            "Name: C20-CoA",
            "iIN800: c20coa"
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        "name": "C20-CoA",
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        "source": "Secondary Database"
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        "aliases": [
            "Name: C22-CoA",
            "iIN800: c22coa"
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        "source": "Secondary Database"
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        "abbreviation": "c24ac",
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        "aliases": [
            "Name: C24-acid",
            "iIN800: c24ac"
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "c24coa",
        "abstract_compound": null,
        "aliases": [
            "Name: C24-CoA",
            "iIN800: c24coa"
        ],
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16798",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "mass": null,
        "name": "C24-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "c26ac",
        "abstract_compound": null,
        "aliases": [
            "Name: C26-acid",
            "iIN800: c26ac"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16799",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "C26-acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Dtagafurbp",
        "abstract_compound": null,
        "aliases": [
            "Name: D-tagatofuranose-1,6-bisphosphate",
            "iIN800: Dtagafurbp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16800",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "D-tagatofuranose-1,6-bisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tagadur6p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: D-tagatofuranose-6-phosphate",
            "iIN800: tagadur6p-D"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_core": 1,
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        "mass": null,
        "name": "D-tagatofuranose-6-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ergstest_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: ergosterol ester, yeast-specific; ergosterol-ester",
            "BiGG: ergstest_SC",
            "iIN800: ergstest_SC",
            "iMM904: ergstest_SC"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16803",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "ergosterol-ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "ffadecoa",
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        "aliases": [
            "Name: free-fatty-acids-diene-even-CoA",
            "iIN800: ffadecoa"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16804",
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        "mass": null,
        "name": "free-fatty-acids-diene-even-CoA",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "glyphoino",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerophosphatidyl-D-myo-inositol",
            "iIN800: glyphoino"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16805",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "glycerophosphatidyl-D-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "glycephocho",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerophosphatidylcholine",
            "iIN800: glycephocho"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16806",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": null,
        "name": "glycerophosphatidylcholine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "hexeac",
        "abstract_compound": null,
        "aliases": [
            "Name: hexadecanoyl-9-ene-acid",
            "iIN800: hexeac"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16807",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "hexadecanoyl-9-ene-acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hedcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: hexadecanoyl-9-ene-CoA",
            "iIN800: hedcoa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16808",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": null,
        "name": "hexadecanoyl-9-ene-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "inmapdcer",
        "abstract_compound": null,
        "aliases": [
            "Name: inositol-mannose-P-inositol-P-D-ceramide",
            "iIN800: inmapdcer"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16809",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "inositol-mannose-P-inositol-P-D-ceramide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "inmappcer",
        "abstract_compound": null,
        "aliases": [
            "Name: inositol-mannose-P-inositol-P-P-ceramide",
            "iIN800: inmappcer"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16810",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "inositol-mannose-P-inositol-P-P-ceramide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "inphdcer",
        "abstract_compound": null,
        "aliases": [
            "Name: inositol-phosphoryl-D-ceramide",
            "iIN800: inphdcer"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "inositol-phosphoryl-D-ceramide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "inphpcer",
        "abstract_compound": null,
        "aliases": [
            "Name: inositol-phosphoryl-P-ceramide",
            "iIN800: inphpcer"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16812",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "inositol-phosphoryl-P-ceramide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lipid",
        "abstract_compound": null,
        "aliases": [
            "Name: lipids",
            "iIN800: lipid",
            "iRS1563: M_Lipids_c"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16817",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "lipids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lysphchol",
        "abstract_compound": null,
        "aliases": [
            "Name: lysophosphatidylcholine",
            "iIN800: lysphchol"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16818",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "lysophosphatidylcholine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mainpdcer",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol-P-D-ceramide",
            "iIN800: mainpdcer"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16819",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "mannose-inositol-P-D-ceramide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mainppcer",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-inositol-P-P-ceramide",
            "iIN800: mainppcer"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "mannose-inositol-P-P-ceramide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "meglu",
        "abstract_compound": null,
        "aliases": [
            "Name: methylglucoside",
            "iIN800: meglu"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "methylglucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "acgluph",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-gamma-glutamyl-phosphate",
            "iIN800: acgluph"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-acetyl-L-gamma-glutamyl-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "octeac",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecanoyl-9-ene-acid",
            "iIN800: octeac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "octadecanoyl-9-ene-acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "octde9encoa",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecanoyl-9-ene-CoA",
            "iIN800: octde9encoa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16824",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "octadecanoyl-9-ene-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "octdecancoa",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecanoyl-CoA",
            "JP_Creinhardtii_MSB: M_ocdccoa_c",
            "iIN800: octdecancoa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16825",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "octadecanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "metophe",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 4hba"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "p-methylolphenol",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "3h3kc22coa",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-hydroxylhe-3-Keto-C22-CoA",
            "iIN800: 3h3kc22coa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16827",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "R-3-hydroxylhe-3-Keto-C22-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "stearacp",
        "abstract_compound": null,
        "aliases": [
            "BiGG: ocdcaACP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16828",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "stearoyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tedeac",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecanoyl-9-ene-acid",
            "iIN800: tedeac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16829",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "tetradecanoyl-9-ene-acid",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tetdecoa",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecanoyl-9-ene-CoA",
            "iIN800: tetdecoa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16830",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "tetradecanoyl-9-ene-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "thidit",
        "abstract_compound": null,
        "aliases": [
            "Name: thioredoxin-dithiol",
            "iIN800: thidit"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16831",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "thioredoxin-dithiol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tc14coa",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-C14-CoA",
            "iIN800: tc14coa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16832",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-2-C14-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tc141coa",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-C141-CoA",
            "iIN800: tc141coa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16833",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-2-C141-CoA",
        "notes": null,
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            "Name: trans-2-C16-CoA",
            "iIN800: tc16coa"
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            "Name: trans-2-C161-CoA",
            "iIN800: tc161coa"
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            "Name: trans-2-C18-CoA",
            "iIN800: tc18coa"
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            "Name: trans-2-C181-CoA",
            "iIN800: tc181coa"
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            "Name: trans-2-C20-CoA",
            "iIN800: tc20coa"
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            "Name: trans-2-C22-CoA",
            "iIN800: tc22coa"
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            "Name: trans-2-C24-CoA",
            "iIN800: tc24coa"
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            "Name: trans-2-C26-CoA",
            "iIN800: tc26coa"
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            "Name: trans-2-decaenoyl-CoA",
            "iIN800: tdeccoa"
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            "iIN800: tddeccoa"
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            "iIN800: theacoa"
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            "Name: 3-hydroxybutanoyl-acp",
            "iIN800: 3hc4acp"
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        "aliases": [
            "Name: 3-hydroxydodecanoyl-acp",
            "iIN800: 3hc12acp"
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            "Name: 3-hydroxydecanoyl-acp",
            "iIN800: 3hc10acp"
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        "aliases": [
            "Name: 3-hydroxyhexanoyl-acp",
            "iIN800: 3hc6acp"
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            "iIN800: 3hc16acp"
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            "Name: C16-aldehyde",
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        "aliases": [
            "Name: trans-2,4-C16-CoA",
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            "Name: trans-2,4-C18-CoA",
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        "abbreviation": "t35c14coa",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3,5-C14-CoA",
            "iIN800: t35c14coa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16868",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-3,5-C14-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "t35c16coa",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3,5-C16-CoA",
            "iIN800: t35c16coa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16869",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-3,5-C16-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "t35c18coa",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3,5-C18-CoA",
            "iIN800: t35c18coa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd16870",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-3,5-C18-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1agpc_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycerol-3-phosphocholine, yeast-specific",
            "BiGG: 1agpc_SC",
            "iMM904: 1agpc_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2420H4922N100O700P100",
        "id": "cpd16871",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-Acyl-sn-glycerol-3-phosphocholine, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2mbac",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylbutyl acetate",
            "BiGG: 2mbac",
            "iMM904: 2mbac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14O2",
        "id": "cpd16872",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-methylbutyl acetate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2mbtoh",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-1-butanol",
            "BiGG: 2mbtoh",
            "iMM904: 2mbtoh"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12O",
        "id": "cpd16873",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-methyl-1-butanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2mppal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylpropanal",
            "BiGG: 2mppal",
            "iMM904: 2mppal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8O",
        "id": "cpd16874",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-methylpropanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3ipmmest",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-isopropylmalate-methyl-ester",
            "BiGG: 3ipmmest",
            "iMM904: 3ipmmest"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O5",
        "id": "cpd16875",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-isopropylmalate-methyl-ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4hbzcoa",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenoyl-CoA",
            "BiGG: 4hbzcoa",
            "iMM904: 4hbzcoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H36N7O18P3S",
        "id": "cpd16876",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-hydroxybenoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Nbfortyr",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-bisformyl-dityrosine",
            "BiGG: Nbfortyr",
            "iMM904: Nbfortyr"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N2O8",
        "id": "cpd16877",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N,N-bisformyl-dityrosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Nfortyr",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-L-tyrosine",
            "BiGG: Nfortyr",
            "iMM904: Nfortyr"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10NO4",
        "id": "cpd16878",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Formyl-L-tyrosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "acon5m",
        "abstract_compound": null,
        "aliases": [
            "Name: E-3-carboxyl-2-pentenedioate 5-methyl ester",
            "BiGG: acon5m",
            "iMM904: acon5m"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6O6",
        "id": "cpd16879",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "E-3-carboxyl-2-pentenedioate 5-methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "epistest_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: episterol ester, yeast-specific",
            "BiGG: epistest_SC",
            "iIN800: epistest_SC",
            "iMM904: epistest_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C1695H2995O101",
        "id": "cpd16880",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "episterol ester, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ergst3glc",
        "abstract_compound": null,
        "aliases": [
            "Name: ergosterol 3-beta-D-glucoside",
            "BiGG: ergst3glc",
            "iMM904: ergst3glc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H54O6",
        "id": "cpd16881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "ergosterol 3-beta-D-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fecostest_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: fecosterol ester, yeast-specific",
            "BiGG: fecostest_SC",
            "iMM904: fecostest_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C1695H2995O101",
        "id": "cpd16883",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "fecosterol ester, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ibutac",
        "abstract_compound": null,
        "aliases": [
            "Name: isobutyl acetate",
            "BiGG: ibutac",
            "iMM904: ibutac"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O2",
        "id": "cpd16884",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "isobutyl acetate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lanostest_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: lanosterol ester, yeast-specific",
            "BiGG: lanostest_SC",
            "iMM904: lanostest_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C1697H2999O101",
        "id": "cpd16885",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "lanosterol ester, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "man2mi1p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannose-(inositol-P)2",
            "BiGG: man2mi1p__D",
            "iMM904: man2mi1p-D"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31O22P2",
        "id": "cpd16886",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mannose-(inositol-P)2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "manmi1p-D",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-1D-myo-Inositol 1-phosphate",
            "BiGG: manmi1p__D",
            "iMM904: manmi1p-D"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21O14P",
        "id": "cpd16887",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "mannose-1D-myo-Inositol 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ocdcya",
        "abstract_compound": null,
        "aliases": [
            "BiGG: ocdcya"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31O2",
        "id": "cpd16888",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "octadecadienoate (n-C18:2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ppmi1346p",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphosphoinositol tetrakisphosphate",
            "BiGG: minohp; ppmi1346p",
            "iMM904: ppmi1346p"
        ],
        "charge": -11,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O24P6",
        "id": "cpd16891",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Diphosphoinositol tetrakisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "zymstest_SC",
        "abstract_compound": null,
        "aliases": [
            "Name: zymosterol ester, yeast-specific",
            "BiGG: zymstest_SC",
            "iMM904: zymstest_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C1694H2993O101",
        "id": "cpd16896",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "zymosterol ester, yeast-specific",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3h2mbcoa",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 3hmbcoa"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H41N7O18P3S",
        "id": "cpd16897",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 864.0,
        "name": "3-Hydroxy-2-methyl-butyryl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3hbutcoa",
        "abstract_compound": null,
        "aliases": null,
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H39N7O18P3S",
        "id": "cpd16898",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "3-Hydroxybutyryl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "a1mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-meroacyl-1-mycolate",
            "iMEO21: a1mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C80H155O3",
        "id": "cpd16899",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1163.0,
        "name": "alpha-meroacyl-1-mycolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a1mycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-meroacyl-1-mycolate-ppm",
            "iMEO21: a1mycolateppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C91H174O14P2",
        "id": "cpd16900",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1552.0,
        "name": "alpha-meroacyl-1-mycolate-ppm",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a1tmm",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha1-trehalose-monomyclolate",
            "iMEO21: a1tmm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C92H176O13",
        "id": "cpd16901",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1488.0,
        "name": "alpha1-trehalose-monomyclolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a1tmmp",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha1-trehalose-monomyclolate-phosphate",
            "iMEO21: a1tmmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C92H176O16P",
        "id": "cpd16902",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1567.0,
        "name": "alpha1-trehalose-monomyclolate-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a3mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-meroacyl-3-mycolate",
            "iMEO21: a3mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C79H153O3",
        "id": "cpd16903",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1149.0,
        "name": "alpha-meroacyl-3-mycolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a3mycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-meroacyl-3-mycolate-ppm",
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        "abbreviation": "c41C57oylACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-41-C57oyl-ACP",
            "iMEO21: c41C57oylACP"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd16933",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1183.0,
        "name": "cis-41-C57oyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "c41C58oylACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-41-C58oyl-ACP",
            "iMEO21: c41C58oylACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H133N2O9PRS",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1197.0,
        "name": "cis-41-C58oyl-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "ck1mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-cyclopropane-keto-meroacid-1-mycolate",
            "iMEO21: ck1mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C84H163O4",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1235.0,
        "name": "cis-cyclopropane-keto-meroacid-1-mycolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ck1mycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-cyclopropane-keto-meroacid-1-mycolate-ppm",
            "iMEO21: ck1mycolateppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1624.0,
        "name": "cis-cyclopropane-keto-meroacid-1-mycolate-ppm",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ck1tmm",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-keto1-trehalose-monomyclolate",
            "iMEO21: ck1tmm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C96H184O14",
        "id": "cpd16937",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1560.0,
        "name": "cis-keto1-trehalose-monomyclolate",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ck1tmmp",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-keto1-trehalose-monomyclolate-phosphate",
            "iMEO21: ck1tmmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C96H184O17P",
        "id": "cpd16938",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1639.0,
        "name": "cis-keto1-trehalose-monomyclolate-phosphate",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ckmero1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-cyclopropane-keto-meroacid-1-ACP",
            "iMEO21: ckmero1ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H131N2O9PRS",
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        "is_cofactor": 0,
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        "mass": 1195.0,
        "name": "cis-cyclopropane-keto-meroacid-1-ACP",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ckmero1AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-cyclopropane-keto-meroacid-1-AMP",
            "iMEO21: ckmero1AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H123N5O9P",
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        "name": "cis-cyclopropane-keto-meroacid-1-AMP",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cm1mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-cyclopropane-methoxy-meroacid-1-mycolate",
            "iMEO21: cm1mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C85H167O4",
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        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1251.0,
        "name": "cis-cyclopropane-methoxy-meroacid-1-mycolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cm1mycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-cyclopropane-methoxy-meroacid-1-mycolate-ppm",
            "iMEO21: cm1mycolateppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1640.0,
        "name": "cis-cyclopropane-methoxy-meroacid-1-mycolate-ppm",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cm1tmm",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-methoxy1-trehalose-monomyclolate",
            "iMEO21: cm1tmm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C97H188O14",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1576.0,
        "name": "cis-methoxy1-trehalose-monomyclolate",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "cm1tmmp",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-methoxy1-trehalose-monomyclolate-phosphate",
            "iMEO21: cm1tmmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C97H188O17P",
        "id": "cpd16944",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1655.0,
        "name": "cis-methoxy1-trehalose-monomyclolate-phosphate",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cmcbtt",
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        "aliases": [
            "BiGG: cmcbtt"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H46N5O12",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cmmero1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-cyclopropane-methoxy-meroacid-1-ACP",
            "iMEO21: cmmero1ACP"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H135N2O9PRS",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1211.0,
        "name": "cis-cyclopropane-methoxy-meroacid-1-ACP",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cmmero1AMP",
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        "aliases": [
            "Name: cis-cyclopropane-methoxy-meroacid-1-AMP",
            "iMEO21: cmmero1AMP"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1200.0,
        "name": "cis-cyclopropane-methoxy-meroacid-1-AMP",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fcmcbtt",
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        "aliases": [
            "BiGG: fcmcbtt"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "iron-III--chelated-carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "k19c39C59oylACP",
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        "aliases": [
            "Name: 19-keto-cis-39-C59oyl-ACP",
            "iMEO21: k19c39C59oylACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1209.0,
        "name": "19-keto-cis-39-C59oyl-ACP",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "k19c41C57oylACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-keto-cis-41-C57oyl-ACP",
            "iMEO21: k19c41C57oylACP"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 1181.0,
        "name": "19-keto-cis-41-C57oyl-ACP",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "k2mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-2-mycolate",
            "iMEO21: k2mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1235.0,
        "name": "keto-meroacid-2-mycolate",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "k2mycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-2-mycolate-ppm",
            "iMEO21: k2mycolateppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H182O15P2",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "keto-meroacid-2-mycolate-ppm",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "k3mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-3-mycolate",
            "iMEO21: k3mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C83H161O4",
        "id": "cpd16953",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1221.0,
        "name": "keto-meroacid-3-mycolate",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "k3mycolateppm",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-3-mycolate-ppm",
            "iMEO21: k3mycolateppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C94H180O15P2",
        "id": "cpd16954",
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        "mass": 1610.0,
        "name": "keto-meroacid-3-mycolate-ppm",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "kmero2ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-2-ACP",
            "iMEO21: kmero2ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1195.0,
        "name": "keto-meroacid-2-ACP",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kmero2AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-2-AMP",
            "iMEO21: kmero2AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1184.0,
        "name": "keto-meroacid-2-AMP",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kmero3ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-3-ACP",
            "iMEO21: kmero3ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1181.0,
        "name": "keto-meroacid-3-ACP",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "kmero3AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-meroacid-3-AMP",
            "iMEO21: kmero3AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1170.0,
        "name": "keto-meroacid-3-AMP",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m_aco",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl-isoaconitate",
            "iMEO21: m_aco"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5O6",
        "id": "cpd16959",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "Methyl-isoaconitate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m_cit",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl-Citrate",
            "iMEO21: m_cit"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7O7",
        "id": "cpd16960",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Methyl-Citrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m2mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: methoxy-meroacid-2-mycolate",
            "iMEO21: m2mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C85H167O4",
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        "inchikey": "",
        "is_cofactor": 0,
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        "name": "methoxy-meroacid-2-mycolate",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "m2mycolateppm",
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        "aliases": [
            "Name: methoxy-meroacid-2-mycolate-ppm",
            "iMEO21: m2mycolateppm"
        ],
        "charge": -2,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "mass": 1640.0,
        "name": "methoxy-meroacid-2-mycolate-ppm",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m3mycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: methoxy-meroacid-3-mycolate",
            "iMEO21: m3mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C84H165O4",
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        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "methoxy-meroacid-3-mycolate",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "m3mycolateppm",
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        "aliases": [
            "Name: methoxy-meroacid-3-mycolate-ppm",
            "iMEO21: m3mycolateppm"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "name": "methoxy-meroacid-3-mycolate-ppm",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "mmero2ACP",
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        "aliases": [
            "Name: methoxy-meroacyl-ACP-2",
            "iMEO21: mmero2ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 1211.0,
        "name": "methoxy-meroacyl-ACP-2",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmero2AMP",
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        "aliases": [
            "Name: methoxy-meroacyl-AMP-2",
            "iMEO21: mmero2AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H127N5O9P",
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        "is_cofactor": 0,
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        "mass": 1200.0,
        "name": "methoxy-meroacyl-AMP-2",
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        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "mmero3ACP",
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        "aliases": [
            "Name: cis-39-C58oyl-ACP",
            "iMEO21: mmero3ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H133N2O9PRS",
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        "linked_compound": null,
        "mass": 1197.0,
        "name": "cis-39-C58oyl-ACP",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmero3AMP",
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        "aliases": [
            "Name: cis-39-C58oyl-AMP",
            "iMEO21: mmero3AMP"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H125N5O9P",
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        "linked_compound": null,
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        "name": "cis-39-C58oyl-AMP",
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        "source": "Secondary Database"
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            "BiGG: pa160190; pa190190",
            "iGT196: pa160190",
            "iMEO21: pa160190",
            "iNJ661: pa160190"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H74O8P",
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "1-2-sn-glycerol-3-phosphate-C16-C19",
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        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "pa190190",
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        "aliases": [
            "BiGG: pa160190; pa190190"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H80O8P",
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        "name": "1-2-sn-glycerol-3-phosphate-C19-C19",
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        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "peptido_TB1",
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        "aliases": [
            "Name: peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB1",
            "BiGG: peptido_TB1",
            "iGT196: peptido_TB1",
            "iMEO21: peptido_TB1",
            "iNJ661: peptido_TB1"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB1",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "peptido_TB2",
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        "aliases": [
            "BiGG: peptido_TB2"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB2",
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        "source": "Secondary Database"
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        "abbreviation": "ppm",
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        "name": "Polyprenyl-mannose",
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        "source": "Orphan"
    },
    {
        "abbreviation": "ptd1ino160",
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        "aliases": [
            "Name: phosphatidyl-1D-myo-inositol-C160",
            "BiGG: ptd1ino160",
            "iGT196: ptd1ino160",
            "iMEO21: ptd1ino160",
            "iNJ661: ptd1ino160"
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        "name": "phosphatidyl-1D-myo-inositol-C160",
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        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "rmmsa",
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "R-Methylmalonate-semialdehyde",
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        "source": "Orphan"
    },
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        "abbreviation": "rthma",
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            "Name: tetra-mycolyl-hexa-arabinose-compounds--all",
            "iMEO21: rthma"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "tetra-mycolyl-hexa-arabinose-compounds--all",
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        "source": "Secondary Database"
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        "aliases": [
            "BiGG: tamlgnc; tmlgnc"
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        "deltag": 10000000.0,
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        "formula": "C28H55O2",
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        "source": "Secondary Database"
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        "aliases": [
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            "iGT196: tdm1",
            "iMEO21: tdm1",
            "iNJ661: tdm1"
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        "deltag": 10000000.0,
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        "name": "trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm1",
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        "source": "Secondary Database"
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        "aliases": [
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            "iGT196: tdm2",
            "iMEO21: tdm2",
            "iNJ661: tdm2"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm2",
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        "smiles": "",
        "source": "Secondary Database"
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        "aliases": [
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        "deltag": 10000000.0,
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        "linked_compound": null,
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        "name": "trehalose-dimycolate--alpha-mycolate--ketomycolate-tdm3",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "tdm4",
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        "aliases": [
            "BiGG: tdm4"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C178H342O16",
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        "is_core": 1,
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        "name": "trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm4",
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        "source": "Secondary Database"
    },
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        "abbreviation": "tk1mycolate",
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        "aliases": [
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            "iMEO21: tk1mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H167O4",
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        "linked_compound": null,
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        "name": "trans-cyclopropane-keto-meroacid-1-mycolate",
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        "source": "Secondary Database"
    },
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        "abbreviation": "tk1mycolateppm",
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        "aliases": [
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            "iMEO21: tk1mycolateppm"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "name": "trans-cyclopropane-keto-meroacid-1-mycolate-ppm",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "tk1tmm",
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        "aliases": [
            "Name: trans-keto-1-trehalose-monomyclolate",
            "iMEO21: tk1tmm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C98H188O14",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1588.0,
        "name": "trans-keto-1-trehalose-monomyclolate",
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        "pkb": "",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "tk1tmmp",
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        "aliases": [
            "Name: trans-keto-1-trehalose-monomyclolate-phosphate",
            "iMEO21: tk1tmmp"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C98H188O17P",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "trans-keto-1-trehalose-monomyclolate-phosphate",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "tkmero1ACP",
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        "aliases": [
            "Name: trans-cyclopropane-keto-meroacid-1-ACP",
            "iMEO21: tkmero1ACP"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H135N2O9PRS",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1223.0,
        "name": "trans-cyclopropane-keto-meroacid-1-ACP",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "tkmero1AMP",
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        "aliases": [
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H127N5O9P",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 1212.0,
        "name": "trans-cyclopropane-keto-meroacid-1-AMP",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "tm1mycolate",
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        "aliases": [
            "Name: trans-cyclopropane-methoxy-meroacid-1-mycolate",
            "iMEO21: tm1mycolate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C87H171O4",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1279.0,
        "name": "trans-cyclopropane-methoxy-meroacid-1-mycolate",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "tm1mycolateppm",
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        "aliases": [
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            "iMEO21: tm1mycolateppm"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "trans-cyclopropane-methoxy-meroacid-1-mycolate-ppm",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tm1tmm",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-methoxy-1-trehalose-monomyclolate",
            "iMEO21: tm1tmm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C99H192O14",
        "id": "cpd16990",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1604.0,
        "name": "trans-methoxy-1-trehalose-monomyclolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tm1tmmp",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-methoxy-1-trehalose-monomyclolate-phosphate",
            "iMEO21: tm1tmmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C99H192O17P",
        "id": "cpd16991",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1683.0,
        "name": "trans-methoxy-1-trehalose-monomyclolate-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha1",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tmha1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C368H706O41",
        "id": "cpd16992",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5778.0,
        "name": "tetramycolyl-hexaarabinoside--tdm1--tdm2-tre---Mtb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha2",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tmha2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C365H698O41",
        "id": "cpd16993",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5734.0,
        "name": "tetramycolyl-hexaarabinoside--tdm1--tdm3--tre---Mtb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha3",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tmha3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C367H702O41",
        "id": "cpd16994",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5762.0,
        "name": "tetramycolyl-hexaarabinoside--tdm1--tdm4--tre---Mtb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha4",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tmha4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C367H702O41",
        "id": "cpd16995",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5762.0,
        "name": "tetramycolyl-hexaarabinoside--tdm2--tdm3--tre---Mtb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha5",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tmha5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C369H706O41",
        "id": "cpd16996",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5790.0,
        "name": "tetramycolyl-hexaarabinoside--tdm2--tdm4--tre---Mtb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmha6",
        "abstract_compound": null,
        "aliases": [
            "BiGG: tmha6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C366H698O41",
        "id": "cpd16997",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5746.0,
        "name": "tetramycolyl-hexaarabinoside--tdm3--tdm4--tre---Mtb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmlgnc",
        "abstract_compound": null,
        "aliases": [
            "Name: tri-methyl-lignoceric-acid-TB",
            "BiGG: tamlgnc; tmlgnc",
            "iGT196: tmlgnc",
            "iMEO21: tmlgnc",
            "iNJ661: tmlgnc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H53O2",
        "id": "cpd16998",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "tri-methyl-lignoceric-acid-TB",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmmero1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-cyclopropane-methoxy-meroacid-1-ACP",
            "iMEO21: tmmero1ACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H139N2O9PRS",
        "id": "cpd16999",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1239.0,
        "name": "trans-cyclopropane-methoxy-meroacid-1-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tmmero1AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-cyclopropane-methoxy-meroacid-1-AMP",
            "iMEO21: tmmero1AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H131N5O9P",
        "id": "cpd17000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1228.0,
        "name": "trans-cyclopropane-methoxy-meroacid-1-AMP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5678thh",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroypterin",
            "iMO1053-PAO1: 5678thh",
            "iMO1056: 5678thh",
            "iSO783: 5678thh"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N4O3",
        "id": "cpd17001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroypterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5drib",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 5drib"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10O4",
        "id": "cpd17002",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "5-Deoxy-D-ribose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Cr(OH)3",
        "abstract_compound": null,
        "aliases": [
            "Name: Cr(OH)3",
            "iSO783: Cr(OH)3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3CrO3",
        "id": "cpd17003",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "Cr(OH)3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ckdo8n",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid",
            "iSO783: ckdo8n"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26N4O14P",
        "id": "cpd17004",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.0,
        "name": "CMP-8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cobalt3",
        "abstract_compound": null,
        "aliases": [
            "Name: Co3+; Cobalt(III)",
            "MetaCyc: CO+3",
            "iSO783: cobalt3"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Co",
        "id": "cpd17005",
        "inchikey": "JAWGVVJVYSANRY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Co3+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Co+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dna_Son",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA, Shewanella oneidensis MR-1",
            "iSO783: dna_Son"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C977H1127N373O600P100",
        "id": "cpd17006",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30773.0,
        "name": "DNA, Shewanella oneidensis MR-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa11ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C17:0 ACP",
            "iSO783: fa11ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H33OX",
        "id": "cpd17007",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Iso-C17:0 ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa13",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C13:0",
            "iSO783: fa13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H25O2",
        "id": "cpd17008",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Iso-C13:0",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa13ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C13:0 ACP",
            "iSO783: fa13ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H25OX",
        "id": "cpd17009",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Iso-C13:0 ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa14ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty Acid (n-C5:0 ACP)",
            "iSO783: fa14ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9OX",
        "id": "cpd17010",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Fatty Acid (n-C5:0 ACP)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa1ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C14:0 ACP",
            "iSO783: fa1ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H27OX",
        "id": "cpd17011",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Iso-C14:0 ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa3ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: iso-C15:0 ACP",
            "iSO783: fa3ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29OX",
        "id": "cpd17012",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "iso-C15:0 ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa6ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C16:0 ACP",
            "iSO783: fa6ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H31OX",
        "id": "cpd17013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Iso-C16:0 ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa7ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C7:0 ACP",
            "iSO783: fa7ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13OX",
        "id": "cpd17014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Iso-C7:0 ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fa8ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-C6:0 ACP",
            "iSO783: fa8ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11OX",
        "id": "cpd17015",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Iso-C6:0 ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fdxo-4:2",
        "abstract_compound": null,
        "aliases": [
            "Name: ferrodoxin (oxidized form 4:2)",
            "iMO1053-PAO1: fdxo-4:2",
            "iMO1056: fdxo-4:2",
            "iSO783: fdxo-4:2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe8S8X",
        "id": "cpd17016",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.0,
        "name": "ferrodoxin (oxidized form 4:2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fdxr-4:2",
        "abstract_compound": null,
        "aliases": [
            "Name: ferrodoxin (reduced form 4:2)",
            "iMO1053-PAO1: fdxr-4:2",
            "iMO1056: fdxr-4:2",
            "iSO783: fdxr-4:2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe8S8X",
        "id": "cpd17017",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.0,
        "name": "ferrodoxin (reduced form 4:2)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hpdACP",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecanoyl-ACP (n-C17:0ACP)",
            "iSO783: hpdACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H33OX",
        "id": "cpd17018",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "heptadecanoyl-ACP (n-C17:0ACP)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hpdca",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecanoate (n-C17:0)"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H33O2",
        "id": "cpd17019",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "heptadecanoate (n-C17:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "hpde",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecenoate (n-C17:1)",
            "iSO783: hpde"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31O2",
        "id": "cpd17020",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "heptadecenoate (n-C17:1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "hpdeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecenoyl ACP (C17:1ACP)",
            "iSO783: hpdeACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31OX",
        "id": "cpd17021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "heptadecenoyl ACP (C17:1ACP)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kdo8nlipa",
        "abstract_compound": null,
        "aliases": [
            "Name: Kdo8N-lipid (A)",
            "iSO783: kdo8nlipa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C102H187N3O31P2",
        "id": "cpd17022",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2011.0,
        "name": "Kdo8N-lipid (A)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kdo8nlipid4",
        "abstract_compound": null,
        "aliases": [
            "Name: Kdo8N-lipid IV(A)",
            "iSO783: kdo8nlipid4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C76H139N3O29P2",
        "id": "cpd17023",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1619.0,
        "name": "Kdo8N-lipid IV(A)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "kdo8nlipid4L",
        "abstract_compound": null,
        "aliases": [
            "Name: Kdo8N-lipid IV(A) with laurate",
            "iSO783: kdo8nlipid4L"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C88H161N3O30P2",
        "id": "cpd17024",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1801.0,
        "name": "Kdo8N-lipid IV(A) with laurate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lps_SO",
        "abstract_compound": null,
        "aliases": [
            "Name: lps (S. oneidensis MR-1)",
            "iSO783: lps_SO"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C135H241N4O63P4",
        "id": "cpd17025",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3049.0,
        "name": "lps (S. oneidensis MR-1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmql7",
        "abstract_compound": null,
        "aliases": [
            "Name: methymenaquinol 7",
            "iSO783: mmql7"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H68O2",
        "id": "cpd17026",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "methymenaquinol 7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mmqn7",
        "abstract_compound": null,
        "aliases": [
            "Name: methylmenaquinone 7",
            "iSO783: mmqn7"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H66O2",
        "id": "cpd17027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "methylmenaquinone 7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "mn4o",
        "abstract_compound": null,
        "aliases": [
            "Name: Manganese(IV) oxide; MnIVO2; MnO2; manganese(IV) oxide",
            "MetaCyc: CPD-12610",
            "iSO783: mn4o"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "MnO2",
        "id": "cpd17028",
        "inchikey": "NUJOXMJBOLGQSY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Manganese(IV) oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-7.71",
        "smiles": "O=[Mn]=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pdACP",
        "abstract_compound": null,
        "aliases": [
            "Name: pentadecanoyl-ACP (n-C15:0ACP)",
            "iSO783: pdACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29OX",
        "id": "cpd17029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "pentadecanoyl-ACP (n-C15:0ACP)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pde",
        "abstract_compound": null,
        "aliases": [
            "Name: pentadecenoate (n-C15:1)",
            "iSO783: pde"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27O2",
        "id": "cpd17030",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "pentadecenoate (n-C15:1)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pdeACP",
        "abstract_compound": null,
        "aliases": [
            "Name: pentadecenoyl-ACP (C15:1ACP)",
            "iSO783: pdeACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27OX",
        "id": "cpd17031",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "pentadecenoyl-ACP (C15:1ACP)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "peptx",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidoglycan subunit crosslinked",
            "iSO783: peptx"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H55N7O19",
        "id": "cpd17032",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "Peptidoglycan subunit crosslinked",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "protein_Son_aerobic",
        "abstract_compound": null,
        "aliases": [
            "Name: protein for shewanella MR-1 (aerobic growth)",
            "iSO783: protein_Son_aerobic"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47395H74290N13364O15024S364",
        "id": "cpd17033",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1082160.0,
        "name": "protein for shewanella MR-1 (aerobic growth)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ptdca",
        "abstract_compound": null,
        "aliases": [
            "BiGG: ptdca"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29O2",
        "id": "cpd17034",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "pentadecanoate (n-C15:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "rna_Son",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA, Shewanella oneidensis MR-1",
            "iSO783: rna_Son"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C950H1073N373O700P100",
        "id": "cpd17035",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 31995.0,
        "name": "RNA, Shewanella oneidensis MR-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "unknown1",
        "abstract_compound": null,
        "aliases": [
            "Name: Unknown Product",
            "iSO783: unknown1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N2O6",
        "id": "cpd17036",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Unknown Product",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "urdio",
        "abstract_compound": null,
        "aliases": [
            "Name: Uranium dioxide",
            "iSO783: urdio"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2U",
        "id": "cpd17037",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Uranium dioxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "urnyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Uranyl",
            "iSO783: urnyl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2U",
        "id": "cpd17038",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Uranyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Isopentenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopentenyl phosphate; isopentenyl phosphate; isopentenyl-P",
            "KEGG: C20345",
            "MetaCyc: CPD-10818"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -133.28,
        "deltagerr": 0.45,
        "formula": "C5H9O4P",
        "id": "cpd17039",
        "inchikey": "QMZRXYCCCYYMHF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Isopentenyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:1.72;1:4:6.74",
        "pkb": "",
        "smiles": "C=C(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMAP",
        "abstract_compound": null,
        "aliases": [
            "Name: DMAP; Dimethylallyl phosphate; dimethylallyl phosphate",
            "MetaCyc: CPD-14332"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -133.89,
        "deltagerr": 0.59,
        "formula": "C5H9O4P",
        "id": "cpd17040",
        "inchikey": "MQCJHQBRIPSIKA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "DMAP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.79;1:7:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "proteinsynth",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein biosynthesis"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd17041",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Protein biosynthesis",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "dnarep",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA replication"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd17042",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "DNA replication",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "rnatrans",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA transcription"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd17043",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "RNA transcription",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "1hphe",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxyphenazine; 1-phenazinol; hemipyocyanin; hemipyocyanine; phenazin-1-ol; phenazine, 1-hydroxy-; pyoxanthose",
            "MetaCyc: CPD-18561; PYOCYANINE-RED",
            "iMO1053-PAO1: 1hphe",
            "iMO1056: 1hphe"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.76,
        "deltagerr": 2.03,
        "formula": "C12H8N2O",
        "id": "cpd17044",
        "inchikey": "SVRNCBGWUMMBQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-hydroxyphenazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.01",
        "pkb": "1:13:2.74;1:14:-4.05;1:15:-6.18",
        "smiles": "Oc1cccc2nc3ccccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2bhdccoa",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-hydroxydecanoyl-beta-hydroxydecanoyl-S-CoA",
            "iMO1053-PAO1: 2bhdccoa",
            "iMO1056: 2bhdccoa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H68N7O20P3S",
        "id": "cpd17045",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-hydroxydecanoyl-beta-hydroxydecanoyl-S-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "2hddACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxydodecanoyl-[acyl-carrier protein]",
            "iMO1053-PAO1: 2hddACP",
            "iMO1056: 2hddACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H23O2X",
        "id": "cpd17046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-hydroxydodecanoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "2hmyrsACP",
        "abstract_compound": null,
        "aliases": [
            "Name: S-2-hydroxymyristoyl-[acyl-carrier protein]",
            "iMO1053-PAO1: 2hmyrsACP",
            "iMO1056: 2hmyrsACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H27O2X",
        "id": "cpd17047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "S-2-hydroxymyristoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "2oxtp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxo-3-p-tolylpropanate",
            "iMO1053-PAO1: 2oxtp",
            "iMO1056: 2oxtp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7O3",
        "id": "cpd17048",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-oxo-3-p-tolylpropanate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "3ampa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-aminopropanaldehyde",
            "iMO1053-PAO1: 3ampa",
            "iMO1056: 3ampa"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO",
        "id": "cpd17049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-aminopropanaldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "3h3h",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxydecanoyl-3-hydroxydecanoate",
            "iMO1053-PAO1: 3h3h",
            "iMO1056: 3h3h"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H38O5",
        "id": "cpd17050",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-hydroxydecanoyl-3-hydroxydecanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "3hocdacp",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Hydroxyoctadecanoyl-[acyl-carrier protein]",
            "iMO1053-PAO1: 3hocdacp",
            "iMO1056: 3hocdacp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H35O2X",
        "id": "cpd17051",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(3R)-3-Hydroxyoctadecanoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "4coxbut",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-carbamoyl-2-oxobutanate",
            "iMO1053-PAO1: 4coxbut",
            "iMO1056: 4coxbut"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6NO4",
        "id": "cpd17052",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-carbamoyl-2-oxobutanate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "5mpca",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylphenazine-1-carboxylic acid betaine",
            "iMO1053-PAO1: 5mpca",
            "iMO1056: 5mpca"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H11N2O2",
        "id": "cpd17053",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5-methylphenazine-1-carboxylic acid betaine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_KDO2lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa KDO2-lipidA",
            "iMO1053-PAO1: PA_KDO2lipidA",
            "iMO1056: PA_KDO2lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C96H168N2O39P2",
        "id": "cpd17054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_KDOlipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa KDO-lipidA",
            "iMO1053-PAO1: PA_KDOlipidA",
            "iMO1056: PA_KDOlipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C88H157N2O32P2",
        "id": "cpd17055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa KDO-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_LPS_A",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa A-band lipopolysaccharide",
            "iMO1053-PAO1: PA_LPS_A",
            "iMO1056: PA_LPS_A"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C189H341N8O127P9",
        "id": "cpd17056",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa A-band lipopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_LPS_B",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa B-band lipopolysaccharide",
            "iMO1053-PAO1: PA_LPS_B",
            "iMO1056: PA_LPS_B"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C182H322N9O116P7",
        "id": "cpd17057",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa B-band lipopolysaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core1_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core precursor 1 + KDO2-lipidA",
            "iMO1053-PAO1: PA_core1_lipidA",
            "iMO1056: PA_core1_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C103H181N2O45P2",
        "id": "cpd17058",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core precursor 1+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core2_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core precursor 2 + KDO2-lipidA",
            "iMO1053-PAO1: PA_core2_lipidA",
            "iMO1056: PA_core2_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C110H194N2O51P2",
        "id": "cpd17059",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core precursor 2+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core3_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core precursor 3 + KDO2-lipidA",
            "iMO1053-PAO1: PA_core3_lipidA",
            "iMO1056: PA_core3_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C116H205N2O56P2",
        "id": "cpd17060",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core precursor 3+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core4_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core precursor 4 + KDO2-lipidA",
            "iMO1053-PAO1: PA_core4_lipidA",
            "iMO1056: PA_core4_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C134H238N2O71P2",
        "id": "cpd17061",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core precursor 4+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core5_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core precursor 5 + KDO2-lipidA",
            "iMO1053-PAO1: PA_core5_lipidA",
            "iMO1056: PA_core5_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C146H260N2O79P2",
        "id": "cpd17062",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core precursor 5+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core6_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core precursor 6 + KDO2-lipidA",
            "iMO1053-PAO1: PA_core6_lipidA",
            "iMO1056: PA_core6_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C152H271N2O84P2",
        "id": "cpd17063",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core precursor 6+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core7_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core precursor 7 + KDO2-lipidA",
            "iMO1053-PAO1: PA_core7_lipidA",
            "iMO1056: PA_core7_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C152H268N2O93P5",
        "id": "cpd17064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core precursor 7+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_core_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa LPS core + KDO2-lipidA",
            "iMO1053-PAO1: PA_core_lipidA",
            "iMO1056: PA_core_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C156H274N4O95P5",
        "id": "cpd17065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa LPS core+KDO2-lipidA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa Lipid A",
            "iMO1053-PAO1: PA_lipidA",
            "iMO1056: PA_lipidA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C80H146N2O25P2",
        "id": "cpd17066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa Lipid A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_lipidAds",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas Lipid A Disaccharide",
            "iMO1053-PAO1: PA_lipidAds",
            "iMO1056: PA_lipidAds"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H103N2O20P",
        "id": "cpd17067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas Lipid A Disaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_lipidApre",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa Lipid A precursor",
            "iMO1053-PAO1: PA_lipidApre",
            "iMO1056: PA_lipidApre"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H102N2O23P2",
        "id": "cpd17068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa Lipid A precursor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_lipidX",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudomonas aeruginosa Lipid X",
            "iMO1053-PAO1: PA_lipidX",
            "iMO1056: PA_lipidX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H52NO12P",
        "id": "cpd17069",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pseudomonas aeruginosa Lipid X",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_u23ga",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-NH-(3OH-C12:0),3-O-(3OH-C10:0)glucosamine",
            "iMO1053-PAO1: PA_u23ga",
            "iMO1056: PA_u23ga"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H63N3O20P2",
        "id": "cpd17070",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-2-NH-(3OH-C12:0),3-O-(3OH-C10:0)glucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_u3aga",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-3-O-(3OH-C10:0)-N-acetylglucosamine",
            "iMO1053-PAO1: PA_u3aga",
            "iMO1056: PA_u3aga"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H43N3O19P2",
        "id": "cpd17071",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-3-O-(3OH-C10:0)-N-acetylglucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PA_u3hga",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-3-O-(3OH-C10:0)-D-glucosamine",
            "iMO1053-PAO1: PA_u3hga",
            "iMO1056: PA_u3hga"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H42N3O18P2",
        "id": "cpd17072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-3-O-(3OH-C10:0)-D-glucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "a4dic",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Amino-4-deoxychorismate; (2S)-2-amino-2-deoxy-isochorismate; (2S)-2-amino-2-deoxy-isochorismic acid; (2S)-2-amino-4-deoxy-chorismate; (2S)-2-amino-4-deoxy-chorismic acid; 2-Amino-2-deoxyisochorismate; 2-amino-2-deoxy-isochorismate; 2-amino-2-deoxy-isochorismic acid; 2-amino-2-deoxyisochorismic acid; 2-amino-4-deoxy-chorismate; 2-amino-4-deoxy-chorismic acid",
            "KEGG: C18054",
            "MetaCyc: CPD-9517",
            "iMO1053-PAO1: a4dic",
            "iMO1056: a4dic"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.49,
        "deltagerr": 1.84,
        "formula": "C10H10NO5",
        "id": "cpd17073",
        "inchikey": "OKLGKGPAZUNROU-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-amino-2-deoxyisochorismic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.63;1:14:2.91",
        "pkb": "1:4:-5.60;1:16:9.26",
        "smiles": "C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "algna",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylated Alginate",
            "iMO1053-PAO1: algna",
            "iMO1056: algna"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18O13",
        "id": "cpd17074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Acetylated Alginate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "algne",
        "abstract_compound": null,
        "aliases": [
            "Name: Epimerized Alginate Dimer",
            "iMO1053-PAO1: algne",
            "iMO1056: algne"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16O12",
        "id": "cpd17075",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Epimerized Alginate Dimer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "damval",
        "abstract_compound": null,
        "aliases": [
            "BiGG: 5aptn",
            "iMO1053-PAO1: damval"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H13NO2",
        "id": "cpd17076",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "delta-aminovalerate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dhha",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6S)-6-Amino-5-hydroxycyclohexane-1,3-diene-1-carboxyate; (5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate; DHHA; trans-2,3-Dihydro-3-hydroxyanthranilate; trans-2,3-Dihydro-3-hydroxyanthranilic acid; trans-2,3-dihydro-3-hydroxyanthranilic acid",
            "KEGG: C19830",
            "MetaCyc: CPD-9518",
            "iMO1053-PAO1: dhha",
            "iMO1056: dhha"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.44,
        "deltagerr": 1.72,
        "formula": "C7H9NO3",
        "id": "cpd17077",
        "inchikey": "XBTXTLKLSHACSS-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-2,3-dihydro-3-hydroxyanthranilic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.54;1:11:14.17",
        "pkb": "1:10:9.38;1:11:-3.18",
        "smiles": "[NH3+][C@H]1C(C(=O)[O-])=CC=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hhq",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptyl-4-quinolone",
            "iMO1053-PAO1: hhq",
            "iMO1056: hhq"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21NO",
        "id": "cpd17078",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-heptyl-4-quinolone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "hoxpoxp",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-hydroxyphenyl)-2-oxopropanoate",
            "iMO1053-PAO1: hoxpoxp",
            "iMO1056: hoxpoxp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7O4",
        "id": "cpd17079",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-(4-hydroxyphenyl)-2-oxopropanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "llrhh",
        "abstract_compound": null,
        "aliases": [
            "Name: L-rhamnosyl-Lrhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate",
            "iMO1053-PAO1: llrhh",
            "iMO1056: llrhh"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H58O13",
        "id": "cpd17080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "L-rhamnosyl-Lrhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "lrhh",
        "abstract_compound": null,
        "aliases": [
            "Name: L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate",
            "iMO1053-PAO1: lrhh",
            "iMO1056: lrhh"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H48O9",
        "id": "cpd17081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "n3oxdd-hsl",
        "abstract_compound": null,
        "aliases": [
            "Name: AI-1-1 (P. aeruginosa); N-(3-Oxododecanoyl)homoserine lactone; N-(3-oxo-dodecanoyl)-L-homoserine lactone; N-(3-oxododecanoyl)-L-homoserine lactone; PAI-1; autoinducer 1-1 (P. aeruginosa)",
            "KEGG: C11840",
            "MetaCyc: CPD-10783",
            "iMO1053-PAO1: n3oxdd-hsl",
            "iMO1056: n3oxdd-hsl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.85,
        "deltagerr": 1.36,
        "formula": "C16H27NO4",
        "id": "cpd17082",
        "inchikey": "PHSRRHGYXQCRPU-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-(3-oxo-dodecanoyl)-L-homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.43;1:12:18.30",
        "pkb": "1:13:-7.50;1:14:-3.91;1:15:-8.13",
        "smiles": "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pca",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phenazinecarboxylic acid; phenazine-1-carboxylate; phenazine-1-carboxylic acid",
            "MetaCyc: CPD-9522",
            "iMO1053-PAO1: pca",
            "iMO1056: pca"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 72.52,
        "deltagerr": 1.98,
        "formula": "C13H7N2O2",
        "id": "cpd17083",
        "inchikey": "JGCSKOVQDXEQHI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "phenazine-1-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:3.68",
        "pkb": "1:14:0.83;1:15:-5.72",
        "smiles": "O=C([O-])c1cccc2nc3ccccc3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phe1c",
        "abstract_compound": null,
        "aliases": [
            "Name: phenazine-1-carboxamide",
            "iMO1053-PAO1: phe1c",
            "iMO1056: phe1c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9N3O",
        "id": "cpd17084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "phenazine-1-carboxamide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "pqs",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptyl-3-hydroxy-4-quinolone",
            "iMO1053-PAO1: pqs",
            "iMO1056: pqs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21NO2",
        "id": "cpd17085",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-heptyl-3-hydroxy-4-quinolone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "rha1glcnacppund",
        "abstract_compound": null,
        "aliases": [
            "Name: Rha-(alpha1,3)-N-acetylglucosamine pyrophosphorylundecaprenol",
            "iMO1053-PAO1: rha1glcnacppund",
            "iMO1056: rha1glcnacppund"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H117N4O18P3",
        "id": "cpd17086",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rha-(alpha1,3)-N-acetylglucosamine pyrophosphorylundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "rha3glcnacppund",
        "abstract_compound": null,
        "aliases": [
            "Name: Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol",
            "iMO1053-PAO1: rha3glcnacppund",
            "iMO1056: rha3glcnacppund"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C82H143N4O32P5",
        "id": "cpd17087",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "rha4glcnacppund",
        "abstract_compound": null,
        "aliases": [
            "Name: Rha-(a1,2)-Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol",
            "iMO1053-PAO1: rha4glcnacppund",
            "iMO1056: rha4glcnacppund"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C88H156N4O39P6",
        "id": "cpd17088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rha-(a1,2)-Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tda10CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Trans-2,3-didehydroacyl-CoA (C10)",
            "iMO1053-PAO1: tda10CoA",
            "iMO1056: tda10CoA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H48N7O17P3S",
        "id": "cpd17089",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Trans-2,3-didehydroacyl-CoA (C10)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "tda8CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Trans-2,3-didehydroacyl-CoA (C8)",
            "iMO1053-PAO1: tda8CoA",
            "iMO1056: tda8CoA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H44N7O17P3S",
        "id": "cpd17090",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Trans-2,3-didehydroacyl-CoA (C8)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ttda8CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,trans-2,3,4,5-tetradehydroacyl-CoA (C8)",
            "iMO1053-PAO1: ttda8CoA",
            "iMO1056: ttda8CoA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H42N7O17P3S",
        "id": "cpd17091",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans,trans-2,3,4,5-tetradehydroacyl-CoA (C8)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "uacfuc",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl fucosamine",
            "iMO1053-PAO1: uacfuc",
            "iMO1056: uacfuc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H25N3O16P2",
        "id": "cpd17092",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-N-acetyl fucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "uacman(2NAc*)A",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-mannosamine (2NAc(CH3C=NH)) acid",
            "iMO1053-PAO1: uacman(2NAc*)A",
            "iMO1056: uacman(2NAc*)A"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N4O17P2",
        "id": "cpd17093",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-N-acetyl-D-mannosamine (2NAc(CH3C=NH)) acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "uacman(2NAc3N)A",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-mannosamine (2NAc3N) acid",
            "iMO1053-PAO1: uacman(2NAc3N)A",
            "iMO1056: uacman(2NAc3N)A"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N4O17P2",
        "id": "cpd17094",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-N-acetyl-D-mannosamine (2NAc3N) acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "uacman(2NAc3NAc)A",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-manosamine (2NAc3NAc) acid",
            "iMO1053-PAO1: uacman(2NAc3NAc)A",
            "iMO1056: uacman(2NAc3NAc)A"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29N4O18P2",
        "id": "cpd17095",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-N-acetyl-D-manosamine (2NAc3NAc) acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "uacman3N",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-mannosamine-3-N",
            "iMO1053-PAO1: uacman3N",
            "iMO1056: uacman3N"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H28N4O17P2",
        "id": "cpd17096",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-N-acetyl-D-mannosamine-3-N",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "ubq8h",
        "abstract_compound": null,
        "aliases": [
            "Name: semiquinone-8",
            "iMO1053-PAO1: ubq8h",
            "iMO1056: ubq8h"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H75O4",
        "id": "cpd17097",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "semiquinone-8",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "udcppf",
        "abstract_compound": null,
        "aliases": [
            "Name: Fuc2NAc-PP-Undecaprenyl",
            "iMO1053-PAO1: udcppf",
            "iMO1056: udcppf"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C63H103NO11P2",
        "id": "cpd17098",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Fuc2NAc-PP-Undecaprenyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "udcppfm",
        "abstract_compound": null,
        "aliases": [
            "Name: Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl",
            "iMO1053-PAO1: udcppfm",
            "iMO1056: udcppfm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H119N3O19P3",
        "id": "cpd17099",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "udcppfmm",
        "abstract_compound": null,
        "aliases": [
            "Name: Man(2NAc3N)(3,-CH3C=NH)A-(beta1,4)-Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl",
            "iMO1053-PAO1: udcppfmm",
            "iMO1056: udcppfmm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C81H137N5O28P4",
        "id": "cpd17100",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Man(2NAc3N)(3,-CH3C=NH)A-(beta1,4)-Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Suplatast",
        "abstract_compound": null,
        "aliases": [
            "Name: Suplatast",
            "KEGG: C12869"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -62.35,
        "deltagerr": 2.52,
        "formula": "C16H26NO4S",
        "id": "cpd17104",
        "inchikey": "DYZJXZOQQRXDLE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Suplatast",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.63;1:20:13.61",
        "pkb": "1:7:-5.10;1:11:-3.93;1:19:-4.50;1:20:-3.38",
        "smiles": "CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Discodermolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Discodermolide",
            "KEGG: C16746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.89,
        "deltagerr": 2.69,
        "formula": "C33H55NO8",
        "id": "cpd17105",
        "inchikey": "AADVCYNFEREWOS-OBRABYBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Discodermolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.08;1:30:15.07;1:33:19.48;1:36:14.59;1:40:16.01",
        "pkb": "1:7:-7.11;1:9:-3.07;1:30:-2.88;1:33:-0.84;1:36:-2.97",
        "smiles": "C=C/C=C\\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\\[C@H](C)[C@@H](O)[C@@H](C)/C=C\\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetyllycopsamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetyllycopsamine",
            "KEGG: C16751"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -179.76,
        "deltagerr": 1.95,
        "formula": "C17H28NO6",
        "id": "cpd17106",
        "inchikey": "RKDOFSJTBIDAHX-OFSOMGBPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Acetyllycopsamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.80;1:20:11.34",
        "pkb": "1:2:7.22;1:14:-7.22;1:17:-3.24;1:19:-7.82;1:20:-4.40",
        "smiles": "CC(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acevaltrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acevaltrate",
            "KEGG: C16752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -312.77,
        "deltagerr": 4.54,
        "formula": "C24H32O10",
        "id": "cpd17107",
        "inchikey": "FWKBQAVMKVZEOT-STCFVSJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Acevaltrate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:18.24",
        "pkb": "1:5:-4.15;1:11:-4.99;1:18:-7.68;1:22:-6.48;1:28:-7.25;1:34:-6.90",
        "smiles": "CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ciguatoxin I",
        "abstract_compound": null,
        "aliases": [
            "Name: CTX; Ciguatoxin I",
            "KEGG: C16762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H86O19",
        "id": "cpd17108",
        "inchikey": "VYVRIXWNTVOIRD-LRHBOZQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ciguatoxin I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:15.69;1:38:14.61;1:43:12.87;1:73:14.18;1:76:13.82;1:78:13.44",
        "pkb": "1:5:-3.90;1:9:-4.55;1:37:-2.95;1:38:-3.19;1:43:-3.65;1:73:-3.11;1:76:-3.31;1:78:-3.33",
        "smiles": "C[C@H]1[C@H](O)[C@@H]2O[C@]3(C[C@H](O)CO3)[C@@H](C)[C@H](C)[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@H]6C/C=C\\C[C@H]7O[C@H]8C=C[C@H]9O[C@@H]%10[C@@H](C[C@@H]9O[C@@H]8C=C[C@@H]7O[C@@H]6C[C@@H](O)[C@]5(C)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]21)O[C@H]1CC=C[C@H](/C=C/[C@H](O)CO)O[C@@H]1[C@H]%10O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rubratoxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Rubratoxin B",
            "KEGG: C16767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30O11",
        "id": "cpd17109",
        "inchikey": "ZJTBTDVZNGBSNG-RETZLTROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rubratoxin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.95;1:23:13.53;1:30:14.10",
        "pkb": "1:16:-6.93;1:17:-9.54;1:19:-7.44;1:21:-2.90;1:23:-3.32;1:30:-3.28;1:37:-6.44",
        "smiles": "CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)C(=O)OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sporidesmin J",
        "abstract_compound": null,
        "aliases": [
            "Name: Sporidesmin J",
            "KEGG: C16768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18ClN3O6S2",
        "id": "cpd17110",
        "inchikey": "QMMDQXDENCYFDX-UNTBTUBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sporidesmin J",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.59;1:13:11.15;1:17:12.29",
        "pkb": "1:9:-3.91;1:13:0.54;1:15:-8.78;1:17:-4.10;1:25:-4.64;1:27:-5.36",
        "smiles": "COc1c(Cl)cc2c(c1OC)N[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aplysiatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aplysiatoxin",
            "KEGG: C16769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H47BrO10",
        "id": "cpd17111",
        "inchikey": "RHJPBGWFGOAEID-FAXOFGCBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aplysiatoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.52;1:35:14.46;1:42:8.92",
        "pkb": "1:2:-5.08;1:4:-4.40;1:14:-4.32;1:25:-7.41;1:27:-6.80;1:33:-3.85;1:35:-3.03;1:42:-6.28",
        "smiles": "CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Bromoaplysiatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Bromoaplysiatoxin",
            "KEGG: C16770"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H46Br2O10",
        "id": "cpd17112",
        "inchikey": "PIULICRFTROOFA-IPNHEGHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "19-Bromoaplysiatoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.52;1:35:14.46;1:42:7.54",
        "pkb": "1:2:-5.08;1:4:-4.40;1:14:-4.32;1:25:-7.41;1:27:-6.80;1:33:-3.85;1:35:-3.03;1:42:-7.00",
        "smiles": "CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)c(Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oscillatoxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Oscillatoxin A",
            "KEGG: C16771"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H46O10",
        "id": "cpd17113",
        "inchikey": "GKTXURNRIDXUNG-IYYTYHDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Oscillatoxin A",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.52;1:34:14.63;1:41:9.36",
        "pkb": "1:2:-5.08;1:4:-4.40;1:14:-4.32;1:25:-7.41;1:27:-6.80;1:33:-3.85;1:34:-2.96;1:41:-5.97",
        "smiles": "CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H](CO)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-alpha-Terpineol",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-alpha-Terpineol; alpha-Terpineol; dl-alpha-Terpineol",
            "KEGG: C16772"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.79,
        "deltagerr": 1.01,
        "formula": "C10H18O",
        "id": "cpd17114",
        "inchikey": "WUOACPNHFRMFPN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "DL-alpha-Terpineol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.40",
        "pkb": "1:5:-0.87",
        "smiles": "CC1=CCC(C(C)(C)O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisabolol oxide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisabolol oxide A",
            "KEGG: C16773"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 217.74,
        "deltagerr": 2.3,
        "formula": "C15H26O2",
        "id": "cpd17115",
        "inchikey": "WJHRAVIQWFQMKF-IPYPFGDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Bisabolol oxide A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.01",
        "pkb": "1:13:-4.22;1:17:-3.23",
        "smiles": "CC1=CC[C@@H]([C@]2(C)CC[C@H](O)C(C)(C)O2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisabolol oxide B",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisabolol oxide B",
            "KEGG: C16774"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 215.85,
        "deltagerr": 2.12,
        "formula": "C15H26O2",
        "id": "cpd17116",
        "inchikey": "RKBAYVATPNYHLW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Bisabolol oxide B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:14.33",
        "pkb": "1:12:-4.21;1:15:-3.09",
        "smiles": "CC1=CCC(C2(C)CCC(C(C)(C)O)O2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Bisabolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-bisabolene; (S)-beta-Bisabolene; (S)-beta-bisabolene; beta-Bisabolene",
            "AraCyc: CPD-8246",
            "CornCyc: CPD-8246",
            "KEGG: C16775; C19751",
            "MaizeCyc: CPD-8246",
            "MetaCyc: CPD-8246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 294.05,
        "deltagerr": 1.92,
        "formula": "C15H24",
        "id": "cpd17117",
        "inchikey": "XZRVRYFILCSYSP-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-Bisabolene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(CCC=C(C)C)[C@@H]1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Sesquiphellandrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-Sesquiphellandrene; 3-(1,5-dimethyl-4-hexenyl)-6-methylene-1-cyclohexene; beta-Sesquiphellandrene; beta-sesquiphellandrene",
            "AraCyc: CPD-8247",
            "CornCyc: CPD-8247",
            "KEGG: C16776",
            "MaizeCyc: CPD-8247",
            "MetaCyc: CPD-8247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 290.99,
        "deltagerr": 1.91,
        "formula": "C15H24",
        "id": "cpd17118",
        "inchikey": "PHWISBHSBNDZDX-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-Sesquiphellandrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C=C[C@@H]([C@@H](C)CCC=C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sabinene",
        "abstract_compound": null,
        "aliases": [
            "Name: Sabinen; Sabinene",
            "KEGG: C16777"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.08,
        "deltagerr": 4.27,
        "formula": "C10H16",
        "id": "cpd17119",
        "inchikey": "NDVASEGYNIMXJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sabinen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC2(C(C)C)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cantharidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cantharidin",
            "KEGG: C16778"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12O4",
        "id": "cpd17120",
        "inchikey": "DHZBEENLJMYSHQ-XCVPVQRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cantharidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.18;1:12:-7.12",
        "smiles": "C[C@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dendrolasin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dendrolasin",
            "KEGG: C16779"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.06,
        "deltagerr": 1.71,
        "formula": "C15H22O",
        "id": "cpd17121",
        "inchikey": "LZBXPXAOYQVZEC-RIYZIHGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dendrolasin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-2.79",
        "smiles": "CC(C)=CCC/C(C)=C/CCc1ccoc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jasmolin I",
        "abstract_compound": null,
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            "Name: Jasmolin I",
            "KEGG: C16780"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.25,
        "formula": "C21H30O3",
        "id": "cpd17122",
        "inchikey": "NZKIRHFOLVYKFT-BAZGKUGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Jasmolin I",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.47",
        "pkb": "1:10:-7.41;1:20:-5.95",
        "smiles": "CC/C=C\\CC1=C(C)[C@@H](OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jasmolin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Jasmolin II",
            "KEGG: C16781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.69,
        "deltagerr": 2.4,
        "formula": "C22H30O5",
        "id": "cpd17123",
        "inchikey": "WKNSDDMJXANVMK-OGZFUPHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Jasmolin II",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.47",
        "pkb": "1:10:-7.51;1:20:-5.90;1:27:-6.79",
        "smiles": "CC/C=C\\CC1=C(C)[C@@H](OC(=O)C2C(/C=C(\\C)C(=O)OC)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Solenopsin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Solenopsin A",
            "KEGG: C16782"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 371.61,
        "deltagerr": 2.44,
        "formula": "C17H36N",
        "id": "cpd17124",
        "inchikey": "AYJGABFBAYKWDX-IAGOWNOFSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(-)-Solenopsin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.67",
        "smiles": "CCCCCCCCCCC[C@@H]1CCC[C@@H](C)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meliantriol",
        "abstract_compound": null,
        "aliases": [
            "Name: Meliantriol",
            "KEGG: C16783"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 9.64,
        "formula": "C30H50O5",
        "id": "cpd17125",
        "inchikey": "NHYIETFMKIFXQL-VPEHNIDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Meliantriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.55;1:33:15.10;1:34:13.15;1:35:12.35",
        "pkb": "1:5:-4.36;1:25:-0.81;1:33:-3.13;1:34:-3.64;1:35:-3.91",
        "smiles": "CC(C)(O)[C@@H](O)[C@@H]1O[C@@H](O)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HMT-toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: HMT-toxin",
            "KEGG: C16784"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.87,
        "formula": "C41H68O13",
        "id": "cpd17126",
        "inchikey": "VKUFHMGHXWTHSS-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "HMT-toxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:19.74;1:38:14.27;1:43:14.68;1:46:15.75;1:49:14.99;1:50:15.31",
        "pkb": "1:38:-2.84;1:43:-2.84;1:46:-2.84;1:49:-2.80;1:50:-2.72",
        "smiles": "CCCCCC(O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCCCC(=O)CC(O)CC(=O)CCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PM-toxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: PM-toxin B",
            "KEGG: C16785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 369.84,
        "deltagerr": 2.24,
        "formula": "C33H62O8",
        "id": "cpd17127",
        "inchikey": "ISDLLJGHFWSQQK-ZHTCHCOESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "PM-toxin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:19.97;1:35:14.88;1:37:16.02;1:38:14.47;1:40:15.21;1:41:15.54",
        "pkb": "1:35:-2.76;1:37:-2.76;1:38:-2.76;1:40:-2.72;1:41:-2.54",
        "smiles": "CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)C[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AM-toxin I",
        "abstract_compound": null,
        "aliases": [
            "Name: AM-toxin I",
            "KEGG: C16786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.7,
        "deltagerr": 5.53,
        "formula": "C23H31N3O6",
        "id": "cpd17128",
        "inchikey": "SYONRRYXABHFOE-SNRMKQJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "AM-toxin I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.97;1:8:10.79;1:10:11.42",
        "pkb": "1:14:-6.33;1:18:-0.92;1:31:-4.80",
        "smiles": "C=C1NC(=O)[C@H](CCCc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AK-toxin I",
        "abstract_compound": null,
        "aliases": [
            "Name: AK-toxin I",
            "KEGG: C16787"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 150.75,
        "deltagerr": 2.05,
        "formula": "C23H26NO6",
        "id": "cpd17129",
        "inchikey": "HGSOUJPIFSDBKJ-OUYMFVGOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "AK-toxin I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.54;1:29:3.91",
        "pkb": "1:8:-4.22;1:12:-7.61;1:18:-1.81",
        "smiles": "CC(=O)NC(C(=O)OC(/C=C/C=C\\C=C\\C(=O)[O-])C1(C)CO1)C(C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halichondrin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Halichondrin B",
            "KEGG: C16791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H86O19",
        "id": "cpd17130",
        "inchikey": "FXNFULJVOQMBCW-JWNPXFETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Halichondrin B",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.82;1:15:14.52;1:16:13.85",
        "pkb": "1:9:-4.21;1:14:-2.94;1:15:-3.07;1:16:-3.19;1:32:-4.52;1:33:-4.92;1:59:-3.91;1:65:-3.50",
        "smiles": "C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H]2O[C@@]4(C[C@@H]5O[C@]6(C[C@H](C)[C@@H]7O[C@H]([C@@H](O)C[C@@H](O)CO)C[C@@H]7O6)C[C@H](C)[C@@H]5O4)C[C@H]2O[C@H]1[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corynomycolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Corynomycolic acid",
            "KEGG: C16793"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.0,
        "deltagerr": 2.41,
        "formula": "C32H63O3",
        "id": "cpd17131",
        "inchikey": "CUEQHYJSSUSIFI-FIRIVFDPSA-M",
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        "linked_compound": null,
        "mass": null,
        "name": "Corynomycolic acid",
        "notes": [
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        "pka": "1:32:14.97;1:34:4.79",
        "pkb": "1:32:-2.93",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tuberculostearic acid",
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        "aliases": [
            "Name: 10-methyloctadecanoate; 10-methyloctadecanoic acid; 10-methylstearate; Tuberculostearic acid; tuberculostearate; tuberculostearic acid",
            "KEGG: C16794",
            "MetaCyc: CPD-18581; TUBERCULOSTEARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 304.16,
        "deltagerr": 1.48,
        "formula": "C19H37O2",
        "id": "cpd17132",
        "inchikey": "BEOUGZFCUMNGOU-UHFFFAOYSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Tuberculostearic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCC(C)CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydnocarpic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydnocarpic acid",
            "KEGG: C16795"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.78,
        "deltagerr": 1.19,
        "formula": "C16H27O2",
        "id": "cpd17133",
        "inchikey": "SRELFLQJDOTNLJ-HNNXBMFYSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hydnocarpic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCCC[C@H]1C=CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Islandicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Funiculosin; Islandicin",
            "KEGG: C16796"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.99,
        "deltagerr": 4.3,
        "formula": "C15H10O5",
        "id": "cpd17134",
        "inchikey": "FHFHNVHRVKQQHN-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Islandicin",
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            "GC",
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            "EQU"
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        "pka": "1:17:8.06;1:18:10.54;1:19:8.83",
        "pkb": "1:15:-7.56;1:16:-8.40;1:17:-5.65;1:18:-5.56;1:19:-5.57",
        "smiles": "Cc1cc(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sennoside C",
        "abstract_compound": null,
        "aliases": [
            "Name: Sennidin C; Sennoside C",
            "KEGG: C16797"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -224.93,
        "deltagerr": 6.72,
        "formula": "C42H39O19",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sennidin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:1:10.23;1:2:11.71;1:27:8.32;1:33:8.93;1:39:3.53;1:47:12.70;1:50:12.21;1:53:13.92",
        "pkb": "1:27:-5.63;1:33:-5.67;1:47:-3.95;1:50:-3.95;1:53:-3.68",
        "smiles": "O=C([O-])c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sennoside D",
        "abstract_compound": null,
        "aliases": [
            "Name: Sennidin D; Sennoside D",
            "KEGG: C16798"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -224.93,
        "deltagerr": 6.72,
        "formula": "C42H39O19",
        "id": "cpd17136",
        "inchikey": "ZFWOUNNKSHIAFK-MIIKWYNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sennidin D",
        "notes": [
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            "EQ",
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        "pka": "1:1:10.23;1:2:11.71;1:27:8.32;1:33:8.93;1:39:3.53;1:48:12.70;1:51:12.21;1:54:13.92",
        "pkb": "1:27:-5.63;1:33:-5.67;1:48:-3.95;1:51:-3.95;1:54:-3.68",
        "smiles": "O=C([O-])c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cascaroside B",
        "abstract_compound": null,
        "aliases": [
            "Name: Cascaroside B",
            "KEGG: C16799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.92,
        "deltagerr": 3.69,
        "formula": "C27H32O14",
        "id": "cpd17137",
        "inchikey": "MNAYRSRTNMVAPR-OPEXUXIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Cascaroside B",
        "notes": [
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            "EQ",
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        "pka": "1:1:15.25;1:18:14.75;1:23:8.53;1:27:13.63;1:30:12.63;1:35:12.05;1:38:14.29;1:39:13.14",
        "pkb": "1:18:-3.63;1:23:-5.63;1:27:-3.64;1:30:-3.64;1:35:-3.95;1:38:-3.68;1:39:-3.65",
        "smiles": "O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cascaroside D",
        "abstract_compound": null,
        "aliases": [
            "Name: Cascaroside D",
            "KEGG: C16800"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.71,
        "formula": "C27H32O13",
        "id": "cpd17138",
        "inchikey": "GQPFUOPPYJYZHE-OPEXUXIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cascaroside D",
        "notes": [
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            "EQ",
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        "pka": "1:1:15.22;1:18:14.71;1:23:8.80;1:27:13.61;1:29:12.63;1:34:12.05;1:37:14.23;1:38:13.13",
        "pkb": "1:18:-3.63;1:23:-5.62;1:27:-3.64;1:29:-3.64;1:34:-3.95;1:37:-3.68;1:38:-3.65",
        "smiles": "Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cascaroside C",
        "abstract_compound": null,
        "aliases": [
            "Name: Cascaroside C",
            "KEGG: C16801"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -99.49,
        "deltagerr": 3.71,
        "formula": "C27H32O13",
        "id": "cpd17139",
        "inchikey": "GQPFUOPPYJYZHE-ZHVWOXMGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cascaroside C",
        "notes": [
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        "pka": "1:1:15.22;1:18:14.71;1:23:8.80;1:27:13.61;1:29:12.63;1:34:12.05;1:37:14.23;1:38:13.13",
        "pkb": "1:18:-3.63;1:23:-5.62;1:27:-3.64;1:29:-3.64;1:34:-3.95;1:37:-3.68;1:38:-3.65",
        "smiles": "Cc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucofrangulin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucofrangulin A",
            "KEGG: C16802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.3,
        "deltagerr": 3.95,
        "formula": "C27H30O14",
        "id": "cpd17140",
        "inchikey": "GPSQZOFVCVOOIE-QWVHOXPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Glucofrangulin A",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:20:8.30;1:25:11.91;1:28:14.29;1:30:13.50;1:37:15.21;1:39:13.00;1:40:12.43;1:41:14.74",
        "pkb": "1:20:-5.65;1:25:-3.95;1:28:-3.68;1:30:-3.61;1:37:-3.68;1:39:-3.65;1:40:-3.95;1:41:-2.98",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucofrangulin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucofrangulin B",
            "KEGG: C16803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.58,
        "deltagerr": 4.0,
        "formula": "C26H28O14",
        "id": "cpd17141",
        "inchikey": "SOAOUDVXSAIAHD-XXLFKDOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucofrangulin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.29;1:26:14.34;1:28:13.23;1:29:12.45;1:30:14.84;1:37:9.91;1:38:11.89;1:40:15.36",
        "pkb": "1:18:-5.65;1:26:-3.68;1:28:-3.65;1:29:-3.95;1:30:-2.98;1:37:-5.03;1:38:-4.38;1:40:-3.18",
        "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@]3(O)COC[C@]3(O)CO)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Penicillic acid",
            "KEGG: C16804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.65,
        "deltagerr": 1.25,
        "formula": "C8H10O4",
        "id": "cpd17142",
        "inchikey": "YCOFRPYSZKIPBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Penicillic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:10:10.14",
        "pkb": "1:6:-7.38;1:7:-4.90;1:10:-4.92",
        "smiles": "C=C(C)C1(O)OC(=O)C=C1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumachlor",
            "KEGG: C16805"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -52.62,
        "deltagerr": 2.38,
        "formula": "C19H14ClO4",
        "id": "cpd17143",
        "inchikey": "DEKWZWCFHUABHE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Coumachlor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:5.15;1:18:19.52",
        "pkb": "1:8:-7.11;1:10:-6.90;1:19:-7.53",
        "smiles": "CC(=O)CC(c1ccc(Cl)cc1)c1c([O-])c2ccccc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumatetralyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumatetralyl",
            "KEGG: C16806"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -5.87,
        "deltagerr": 3.17,
        "formula": "C19H15O3",
        "id": "cpd17144",
        "inchikey": "ULSLJYXHZDTLQK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Coumatetralyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:5.64",
        "pkb": "1:6:-6.89;1:8:-7.13",
        "smiles": "O=c1oc2ccccc2c([O-])c1C1CCCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baldrinal",
        "abstract_compound": null,
        "aliases": [
            "Name: Baldrinal",
            "KEGG: C16811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.52,
        "deltagerr": 3.0,
        "formula": "C12H10O4",
        "id": "cpd17145",
        "inchikey": "QIUOVIRIFZOCLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Baldrinal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-2.89;1:12:-7.43;1:16:-6.80",
        "smiles": "CC(=O)OCc1cocc2c(C=O)ccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homobaldrinal",
        "abstract_compound": null,
        "aliases": [
            "Name: Homobaldrinal",
            "KEGG: C16812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.47,
        "deltagerr": 3.01,
        "formula": "C15H16O4",
        "id": "cpd17146",
        "inchikey": "LTVSLKWNAZKBEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Homobaldrinal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-2.89;1:12:-7.45;1:16:-6.83",
        "smiles": "CC(C)CC(=O)OCc1cocc2c(C=O)ccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Bisabolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z) gamma-bisabolene; (Z)-gamma-Bisabolene; gamma-Bisabolene",
            "AraCyc: CPD-10758",
            "BrachyCyc: CPD-10758",
            "KEGG: C16814",
            "MetaCyc: CPD-10758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 283.25,
        "deltagerr": 2.02,
        "formula": "C15H24",
        "id": "cpd17147",
        "inchikey": "XBGUIVFBMBVUEG-CCEZHUSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "gamma-Bisabolene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C1\\CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginkgolide M",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginkgolide M",
            "KEGG: C16816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O10",
        "id": "cpd17148",
        "inchikey": "KDKROYXEHCYLJQ-DWAYRYCKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ginkgolide M",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.36;1:19:12.05;1:22:14.03",
        "pkb": "1:10:-4.45;1:15:-3.46;1:19:-4.08;1:21:-7.41;1:22:-3.30;1:27:-7.92;1:30:-6.86",
        "smiles": "C[C@@H]1C(=O)O[C@H]2C(O)C34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)C(O)C34[C@H](C(C)(C)C)[C@H]5O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Goitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Goitrin",
            "KEGG: C16817"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NOS",
        "id": "cpd17149",
        "inchikey": "UZQVYLOFLQICCT-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Goitrin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:8.64",
        "pkb": "",
        "smiles": "C=C[C@H]1CNC(=S)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6E)-Farnesyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6E)-Farnesyl diphosphate; (2Z,6E)-farnesyl diphosphate; 2-cis,6-trans-Farnesyl diphosphate; 2-cis,6-trans-farnesyl diphosphate; omega,E,Z-farnesyl diphosphate",
            "KEGG: C16826",
            "MetaCyc: CPD-9444"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -133.77,
        "deltagerr": 1.77,
        "formula": "C15H26O7P2",
        "id": "cpd17150",
        "inchikey": "VWFJDQUYCIWHTN-PVMFERMNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(2Z,6E)-Farnesyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.20;1:13:1.77;1:14:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brevetoxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Brevetoxin A",
            "KEGG: C16839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H70O13",
        "id": "cpd17151",
        "inchikey": "MGVIMUPHKPHTKF-HQUFVKSZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Brevetoxin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:56:14.03",
        "pkb": "1:11:-4.23;1:17:-5.10;1:19:-4.73;1:31:-3.74;1:44:-4.00;1:51:-4.46;1:52:-3.36;1:56:-3.22",
        "smiles": "C=C(C=O)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5/C=C\\C[C@@H]6O[C@@H]7[C@@H](C)C[C@@H]8O[C@]9(C)C[C@H](C)C[C@@H]%10OC(=O)C[C@H]%10O[C@H]9C[C@H]8O[C@H]7C/C=C\\C[C@H]6O[C@H]5CCC[C@H]4O[C@H]3C[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eudistomin G",
        "abstract_compound": null,
        "aliases": [
            "Name: Eudistomin G",
            "KEGG: C16840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 231.26,
        "deltagerr": 2.4,
        "formula": "C15H12BrN3",
        "id": "cpd17152",
        "inchikey": "NHZZFYFNMOVHSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Eudistomin G",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.44",
        "pkb": "1:12:3.53;1:16:1.17",
        "smiles": "Brc1ccc2c(c1)[nH]c1c(C3=NCCC3)nccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SQ 26180",
        "abstract_compound": null,
        "aliases": [
            "Name: SQ 26180",
            "KEGG: C16842"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -198.4,
        "deltagerr": 1.5,
        "formula": "C6H9N2O6S",
        "id": "cpd17153",
        "inchikey": "RFAUYXHDQGJQSD-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "SQ 26180",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-1.41;1:10:10.65",
        "pkb": "1:7:-9.99;1:11:-5.86;1:14:-2.59",
        "smiles": "CO[C@]1(NC(C)=O)CN(S(=O)(=O)[O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxyl radical",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrogen oxide; Hydroxyl radical; Hydroxyl_radical; hydroxyl radical",
            "AraCyc: CPD-12377",
            "CornCyc: CPD-12377",
            "EcoCyc: CPD-12377",
            "KEGG: C16844",
            "MetaCyc: CPD-12377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO",
        "id": "cpd17154",
        "inchikey": "TUJKJAMUKRIRHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hydrogen oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[OH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peroxynitrite",
        "abstract_compound": null,
        "aliases": [
            "Name: Peroxynitrite; peroxynitrite",
            "EcoCyc: CPD0-1395",
            "KEGG: C16845",
            "MetaCyc: CPD0-1395"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "NO3",
        "id": "cpd17155",
        "inchikey": "CMFNMSMUKZHDEY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Peroxynitrite",
        "notes": [
            "GC"
        ],
        "pka": "1:4:6.55",
        "pkb": "1:1:-5.53;1:4:-6.49",
        "smiles": "O=NO[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinchonidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (8alpha)-Cinchonan-9-one; Cinchonidinone; cinchonidinone",
            "KEGG: C16846",
            "MetaCyc: CPD-9833",
            "PlantCyc: CPD-9833"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21N2O",
        "id": "cpd17156",
        "inchikey": "AEFOLTVWSRMXMW-LWINWCPBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinchonidinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:17.53",
        "pkb": "1:7:2.28;1:13:7.14",
        "smiles": "C=C[C@H]1C[NH+]2CCC1C[C@H]2C(=O)c1ccnc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Didemnin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Didemnin B",
            "KEGG: C16847"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -369.1,
        "deltagerr": 5.32,
        "formula": "C57H89N7O15",
        "id": "cpd17157",
        "inchikey": "KYHUYMLIVQFXRI-VEVRATEJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Didemnin B",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.15;1:18:13.75;1:25:10.99;1:38:14.43;1:49:11.99;1:64:13.21",
        "pkb": "1:38:-3.10;1:64:-3.47",
        "smiles": "CCC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxypyruvaldehyde phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dioxopropyl phosphate; 2,3-dioxopropyl dihydrogen phosphate; Hydroxypyruvaldehyde phosphate; hydroxypyruvaldehyde phosphate",
            "KEGG: C16849",
            "MetaCyc: CPD-10793"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -271.62,
        "deltagerr": 0.31,
        "formula": "C3H3O6P",
        "id": "cpd17158",
        "inchikey": "NZAAQWRNVFEKME-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hydroxypyruvaldehyde phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.21;1:8:1.13;1:9:6.16",
        "pkb": "1:10:-8.97",
        "smiles": "O=CC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid; 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid; 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate; ADTH",
            "AraCyc: CPD-10792",
            "CornCyc: CPD-10792",
            "KEGG: C16850",
            "MetaCyc: CPD-10792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.32,
        "deltagerr": 0.38,
        "formula": "C7H13NO5",
        "id": "cpd17159",
        "inchikey": "IFMHGOADXGYWMO-KVQBGUIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.71;1:8:1.95;1:10:12.44;1:11:14.84",
        "pkb": "1:9:-7.93;1:10:-3.92;1:11:-3.25;1:12:8.81",
        "smiles": "CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gambiertoxin 4b",
        "abstract_compound": null,
        "aliases": [
            "Name: CTX-4B; Ciguatoxin 4B; Gambiertoxin 4b",
            "KEGG: C16852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H84O16",
        "id": "cpd17160",
        "inchikey": "QFYRPKKCVYDHFZ-OAOKCRGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gonyautoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Gonyautoxin 1",
            "KEGG: C16855"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Gonyautoxin 1",
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        "pka": "1:16:9.84;1:17:11.72;1:22:14.26;1:25:-1.91",
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        "smiles": "N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(=[NH2+])N[C@]23N1C[C@@H](OS(=O)(=O)[O-])C3(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gonyautoxin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Gonyautoxin 2",
            "KEGG: C16856"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "id": "cpd17162",
        "inchikey": "ARSXTTJGWGCRRR-XXKOCQOQSA-O",
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        "linked_compound": null,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Brevetoxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Brevetoxin B",
            "KEGG: C16857"
        ],
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        "comprised_of": null,
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        "name": "Brevetoxin B",
        "notes": [
            "GC",
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        "pkb": "1:2:-4.23;1:10:-4.00;1:12:-4.46;1:20:-5.10;1:28:-3.37;1:32:-3.31;1:42:-4.73;1:49:-3.74",
        "smiles": "C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\\[C@H]4O[C@H]3C[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pachydictyol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Pachydictyol A",
            "KEGG: C16858"
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        "charge": 0,
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        "formula": "C20H32O",
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        "mass": null,
        "name": "Pachydictyol A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-0.15",
        "smiles": "C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Renillafoulin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Renillafoulin A",
            "KEGG: C16859"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": null,
        "name": "Renillafoulin A",
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        "pka": "1:16:12.25;1:28:13.04",
        "pkb": "1:16:-3.96;1:17:-7.57;1:26:-7.10;1:28:-3.70;1:29:-6.66;1:31:-5.84",
        "smiles": "CC(=O)OC1[C@H]2[C@](C)(O)C(=O)C=C[C@]2(C)[C@H](OC(C)=O)CC/C(C)=C\\[C@@H]2OC(=O)C(C)[C@@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,6-Tribromo-1-methylgramine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,6-Tribromo-1-methylgramine",
            "KEGG: C16860"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "2,5,6-Tribromo-1-methylgramine",
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        "pkb": "1:15:7.12",
        "smiles": "Cn1c(Br)c(C[NH+](C)C)c2cc(Br)c(Br)cc21",
        "source": "Primary Database"
    },
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        "abbreviation": "13-Deoxytedanolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Deoxytedanolide",
            "KEGG: C16861"
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": null,
        "name": "13-Deoxytedanolide",
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        "source": "Primary Database"
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        "abbreviation": "Tauroursodeoxycholic acid",
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            "Name: N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine; Tauroursodeoxycholic acid; tauroursodeoxycholate",
            "KEGG: C16868",
            "MetaCyc: CPD-18799"
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        "abbreviation": "Bombykol",
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        "aliases": [
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            "KEGG: C16873",
            "MetaCyc: CPD-16004"
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        "source": "Primary Database"
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        "abbreviation": "Makisterone A",
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            "Name: Makisterone A",
            "KEGG: C16874"
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        "abbreviation": "S 1319",
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            "Name: S 1319",
            "KEGG: C16880"
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        "charge": 0,
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        "abbreviation": "D-Threitol",
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            "MetaCyc: CPD-12825"
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        "smiles": "OC[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
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        "abbreviation": "Gambieric acid A",
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    },
    {
        "abbreviation": "Gambieric acid B",
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            "Name: Gambieric acid B",
            "KEGG: C16886"
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        "charge": -1,
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        "pka": "1:57:17.30;1:62:15.13;1:64:4.55;1:68:14.04;1:73:12.87",
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        "smiles": "C=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1C/C(C)=C/[C@@H](C)CO)O[C@@H]1C[C@@H]2O[C@@H]4CC[C@@H]5O[C@@H]6C[C@@H]7O[C@H](C[C@H](O)C[C@@H]8C[C@@H](C)[C@@H]([C@@H](C)CC(=O)[O-])O8)[C@@](C)(O)CC[C@H]7O[C@@]6(C)C[C@@]5(C)O[C@H]4C/C=C\\[C@@H](C)[C@H]2O[C@@]1(C)[C@@H]3O",
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    },
    {
        "abbreviation": "Gambieric acid C",
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        "aliases": [
            "Name: Gambieric acid C",
            "KEGG: C16887"
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        "charge": -2,
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        "name": "Gambieric acid C",
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        "pka": "1:62:15.15;1:64:4.81;1:68:14.16;1:73:12.88;1:83:4.21",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gambieric acid D",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambieric acid D",
            "KEGG: C16888"
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        "charge": -2,
        "comprised_of": null,
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        "inchikey": "FJLHAPWPXWDEEV-UWTITCBOSA-L",
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        "name": "Gambieric acid D",
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        "pka": "1:62:15.13;1:64:4.81;1:68:14.04;1:73:12.87;1:83:4.21",
        "pkb": "1:6:-4.67;1:16:-4.19;1:33:-3.72;1:62:-2.76;1:68:-3.22;1:73:-3.72",
        "smiles": "C=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1C/C(C)=C/[C@@H](C)COC(=O)C[C@@H](C)CC(=O)[O-])O[C@@H]1C[C@@H]2O[C@@H]4CC[C@@H]5O[C@@H]6C[C@@H]7O[C@H](C[C@H](O)C[C@@H]8C[C@@H](C)[C@@H]([C@@H](C)CC(=O)[O-])O8)[C@@](C)(O)CC[C@H]7O[C@@]6(C)C[C@@]5(C)O[C@H]4C/C=C\\[C@@H](C)[C@H]2O[C@@]1(C)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pahutoxin",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C16889"
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        "source": "Primary Database"
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        "abbreviation": "5-alpha-Cyprinol",
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            "Name: 5-alpha-Cyprinol; 5alpha-Cyprinol; 5alpha-cyprinol",
            "KEGG: C16890",
            "MetaCyc: CPD-16805"
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        "smiles": "C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O",
        "source": "Primary Database"
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        "abbreviation": "Callystatin A",
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            "KEGG: C16891"
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        "source": "Primary Database"
    },
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        "abbreviation": "Stellettamide A",
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        "aliases": [
            "Name: Stellettamide A",
            "KEGG: C16893"
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        "deltagerr": 10000000.0,
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        "source": "Primary Database"
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        "abbreviation": "Plakinamine A",
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        "aliases": [
            "Name: Plakinamine A",
            "KEGG: C16894"
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        "deltagerr": 7.5,
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        "pkb": "1:18:10.45;1:25:8.66",
        "smiles": "CC(C)=C1CC[NH+]=C1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
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        "abbreviation": "Plakinamine B",
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        "aliases": [
            "Name: Plakinamine B",
            "KEGG: C16895"
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        "pka": "",
        "pkb": "1:18:10.71;1:30:9.20",
        "smiles": "C[NH2+][C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/C2=C(C)C[NH+](C)CC2)C1",
        "source": "Primary Database"
    },
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        "abbreviation": "Nakitriol",
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            "Name: Nakitriol",
            "KEGG: C16896"
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        "deltagerr": 1.21,
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            "EQU"
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        "pka": "1:7:11.27;1:8:9.43;1:12:15.12",
        "pkb": "1:7:-5.90;1:8:-5.99;1:12:-2.81",
        "smiles": "C=C/C=C(/CO)c1cc(O)ccc1O",
        "source": "Primary Database"
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            "KEGG: C16903"
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        "pkb": "1:10:-4.82;1:18:2.23;1:21:8.01",
        "smiles": "C[NH+]1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1",
        "source": "Primary Database"
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        "abbreviation": "Anabaseine",
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            "Name: Anabaseine",
            "KEGG: C16906"
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            "EQU"
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        "pka": "",
        "pkb": "1:3:4.60;1:8:3.65",
        "smiles": "c1cncc(C2=NCCCC2)c1",
        "source": "Primary Database"
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        "abbreviation": "Caryophyllene epoxide",
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        "aliases": [
            "Name: Caryophyllene epoxide; Caryophyllene oxide",
            "KEGG: C16908"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Caryophyllene oxide",
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        "pkb": "1:13:-4.22",
        "smiles": "C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Cineole",
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        "aliases": [
            "Name: 1,4-Cineole; 1,4-Epoxy-p-menthane",
            "KEGG: C16909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "1,4-Cineole",
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        "pka": "",
        "pkb": "1:11:-4.21",
        "smiles": "CC(C)C12CCC(C)(CC1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acutumine",
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        "aliases": [
            "Name: Acutumine",
            "KEGG: C16910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24ClNO6",
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        "name": "Acutumine",
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        "pka": "1:4:19.53;1:18:13.19",
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        "smiles": "COC1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34C(OC)=C(OC)C(=O)C[C@]32CCN4C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Afzelin",
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            "Name: Afzelin; Kaempferin; Kaempferol 3-O-alpha-L-rhamnoside",
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        "deltagerr": 3.26,
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        "id": "cpd17189",
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        "name": "Afzelin",
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        "pka": "1:12:6.37;1:13:7.87;1:21:8.65;1:28:12.21;1:29:14.75;1:30:13.27",
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        "abbreviation": "Alphitolic acid",
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        "abbreviation": "Anemonin",
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        "aliases": [
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            "KEGG: C16913"
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        "name": "Anemonin",
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        "smiles": "O=C1C=C[C@]2(CC[C@]23C=CC(=O)O3)O1",
        "source": "Primary Database"
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        "abbreviation": "Isobyakangelicol",
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            "Name: Anhydrobyakangelicin; Isobyakangelicol",
            "KEGG: C16914"
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        "deltagerr": 3.21,
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        "name": "Isobyakangelicol",
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        "source": "Primary Database"
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        "abbreviation": "Arctiin",
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            "KEGG: C16915"
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        "name": "Arctiin",
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        "source": "Primary Database"
    },
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        "abbreviation": "Arundoin",
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            "Name: Arundoin",
            "KEGG: C16916"
        ],
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        "smiles": "CO[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@H]2C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atractylodin",
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        "aliases": [
            "Name: Atractylodin",
            "KEGG: C16918"
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        "deltagerr": 9.44,
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        "name": "Atractylodin",
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        "pkb": "1:5:-2.87",
        "smiles": "C/C=C/C#CC#C/C=C/c1ccco1",
        "source": "Primary Database"
    },
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        "abbreviation": "Atractylone",
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            "Name: Atractylol; Atractylone; Atractyloxide",
            "KEGG: C16919"
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        "pkb": "1:13:-2.64",
        "smiles": "C=C1CCC[C@]2(C)Cc3occ(C)c3C[C@@H]12",
        "source": "Primary Database"
    },
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        "abbreviation": "Bornyl isovalerate",
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        "aliases": [
            "Name: Bornyl isovalerate; Bornyval; Hysterol",
            "KEGG: C16920"
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        "comprised_of": null,
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        "name": "Bornyval",
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        "pkb": "1:14:-7.05",
        "smiles": "CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Bufadienolide",
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        "aliases": [
            "Name: Bufadienolide",
            "KEGG: C16921"
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        "deltagerr": 7.37,
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        "name": "Bufadienolide",
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        "pka": "",
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        "source": "Primary Database"
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        "abbreviation": "Bufotalin",
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        "source": "Primary Database"
    },
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        "abbreviation": "Butylidenephthalide",
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        "aliases": [
            "Name: Butylidenephthalide",
            "KEGG: C16924"
        ],
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        "deltagerr": 1.73,
        "formula": "C12H12O2",
        "id": "cpd17201",
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            "EQU"
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        "pkb": "1:10:-7.06",
        "smiles": "CCC/C=C1\\OC(=O)c2ccccc21",
        "source": "Primary Database"
    },
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        "abbreviation": "Byakangelicol",
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        "aliases": [
            "Name: Byakangelicol",
            "KEGG: C16925"
        ],
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        "comprised_of": null,
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        "deltagerr": 3.91,
        "formula": "C17H16O6",
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        "inchikey": "ORBITTMJKIGFNH-LLVKDONJSA-N",
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        "pkb": "1:3:-2.85;1:14:-7.07;1:15:-4.83;1:16:-5.40;1:20:-4.13",
        "smiles": "COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12",
        "source": "Primary Database"
    },
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        "abbreviation": "Capillarin",
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        "aliases": [
            "Name: Capillarin",
            "KEGG: C16926"
        ],
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        "formula": "C13H10O2",
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        "name": "Capillarin",
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        ],
        "pka": "1:12:19.24",
        "pkb": "1:11:-7.03",
        "smiles": "CC#CCc1cc2ccccc2c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capillene",
        "abstract_compound": null,
        "aliases": [
            "Name: Capillene",
            "KEGG: C16927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 199.65,
        "deltagerr": 9.35,
        "formula": "C12H10",
        "id": "cpd17204",
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        "name": "Capillene",
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            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC#CC#CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capillone",
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        "aliases": [
            "Name: 1-Phenyl-2,4-hexadiene-1-one; Capillone",
            "KEGG: C16928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.73,
        "deltagerr": 1.08,
        "formula": "C12H12O",
        "id": "cpd17205",
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            "EQU"
        ],
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        "pkb": "1:8:-7.30",
        "smiles": "C/C=C/C=C/C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Catalpalactone",
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        "aliases": [
            "Name: Catalpalactone",
            "KEGG: C16929"
        ],
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        "deltagerr": 2.17,
        "formula": "C15H14O4",
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        "smiles": "CC1(C)CC=C(C2OC(=O)c3ccccc32)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chavicol",
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        "aliases": [
            "Name: 4-allylphenol; Chavicol; chavicol; p-allylphenol; p-hydroxyallylbenzene",
            "KEGG: C16930",
            "MetaCyc: CPD-6483",
            "PlantCyc: CPD-6483",
            "PoplarCyc: CPD-6483",
            "SoyCyc: CPD-6483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.76,
        "deltagerr": 0.82,
        "formula": "C9H10O",
        "id": "cpd17207",
        "inchikey": "RGIBXDHONMXTLI-UHFFFAOYSA-N",
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        "linked_compound": null,
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        "name": "Chavicol",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.50",
        "pkb": "1:7:-5.96",
        "smiles": "C=CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
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        "abbreviation": "Cinobufagin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinobufagin",
            "KEGG: C16931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H34O6",
        "id": "cpd17208",
        "inchikey": "SCULJPGYOQQXTK-OLRINKBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinobufagin",
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        "pka": "1:21:18.30",
        "pkb": "1:18:-4.25;1:21:-1.36;1:25:-7.27;1:32:-6.67",
        "smiles": "CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinobufotalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinobufotalin",
            "KEGG: C16932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H34O7",
        "id": "cpd17209",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": null,
        "name": "Cinobufotalin",
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        "pka": "1:22:14.22;1:23:15.32",
        "pkb": "1:19:-4.25;1:22:-3.12;1:23:-2.73;1:27:-7.27;1:33:-6.67",
        "smiles": "CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-Dihydropyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Dihydropyridine",
            "KEGG: C16933"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 106.61,
        "deltagerr": 3.02,
        "formula": "C5H8N",
        "id": "cpd17210",
        "inchikey": "LPHWCAUEPAUFHZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "3,6-Dihydropyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:9.23",
        "smiles": "C1=CC[NH+]=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cnidilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cnidilide",
            "KEGG: C16937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.47,
        "deltagerr": 1.94,
        "formula": "C12H18O2",
        "id": "cpd17211",
        "inchikey": "UXDIXFDKSPCUIX-AXFHLTTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Cnidilide",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-7.13",
        "smiles": "CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coptisine",
        "abstract_compound": null,
        "aliases": [
            "Name: Coptisine",
            "KEGG: C16938"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -24.36,
        "deltagerr": 6.38,
        "formula": "C19H14NO4",
        "id": "cpd17212",
        "inchikey": "XYHOBCMEDLZUMP-UHFFFAOYSA-N",
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        "linked_compound": null,
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        "name": "Coptisine",
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        ],
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        "pkb": "1:7:-5.93;1:9:-4.46;1:22:-4.96;1:24:-5.43",
        "smiles": "c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4",
        "source": "Primary Database"
    },
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        "abbreviation": "Crataegolic acid",
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        "aliases": [
            "Name: 2-hydroxyoleanolate; 2-hydroxyoleanolic acid; Crataegolic acid; Masilinic acid",
            "KEGG: C16939",
            "MetaCyc: CPD-8482"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.61,
        "deltagerr": 12.64,
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        "pka": "1:25:13.63;1:26:15.16;1:31:4.74",
        "pkb": "1:25:-3.34;1:26:-3.16",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carthamidin",
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        "aliases": [
            "Name: Carthamidin",
            "KEGG: C16940"
        ],
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        "deltagerr": 3.15,
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        "name": "Carthamidin",
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        "pka": "1:8:16.20;1:17:9.28;1:19:9.89;1:20:13.48;1:21:7.99",
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        "smiles": "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carthamin",
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            "Name: Carthamin",
            "KEGG: C16941"
        ],
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        "name": "Carthamin",
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        "pka": "1:20:8.13;1:21:0.69;1:28:11.23;1:29:13.18;1:52:12.15;1:53:1.36;1:54:3.09;1:65:8.82",
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        "smiles": "O=C(/C=C/c1ccc(O)cc1)C1=C([O-])[C@@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)/C(=C\\C2=C([O-])[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C([O-])=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Curcumenol",
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        "aliases": [
            "Name: Curcumenol",
            "KEGG: C16942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O2",
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        "pka": "1:10:11.09",
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        "smiles": "CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Curzerenone",
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        "aliases": [
            "Name: Curzerenone",
            "KEGG: C16943"
        ],
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        "deltagerr": 2.34,
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        "pka": "1:8:17.10",
        "pkb": "1:5:-2.94;1:15:-8.09",
        "smiles": "C=C[C@@]1(C)Cc2occ(C)c2C(=O)[C@@H]1C(=C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Cyperol",
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            "Name: Cyperol",
            "KEGG: C16945"
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        "inchikey": "APWLDLGOYJHNIK-YUELXQCFSA-N",
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        "name": "Cyperol",
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        "pka": "1:16:18.10",
        "pkb": "1:16:-1.44",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(C)=C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyperolone",
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        "aliases": [
            "Name: Cyperolone",
            "KEGG: C16946"
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        "deltagerr": 6.23,
        "formula": "C15H24O2",
        "id": "cpd17219",
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        "name": "Cyperolone",
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        "pka": "1:10:14.52;1:12:19.25",
        "pkb": "1:10:-3.01;1:13:-7.47",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1",
        "source": "Primary Database"
    },
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        "abbreviation": "Decanoyl acetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Decanoyl acetaldehyde",
            "KEGG: C16947"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -47.87,
        "deltagerr": 0.83,
        "formula": "C12H22O2",
        "id": "cpd17220",
        "inchikey": "QBDCOUHKEVYWLO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Decanoyl acetaldehyde",
        "notes": [
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        "pka": "1:3:7.23",
        "pkb": "1:1:-6.96;1:13:-8.01",
        "smiles": "CCCCCCCCCC(=O)CC=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Dehydrocurdione",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrocurdione",
            "KEGG: C16949"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.29,
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        "id": "cpd17221",
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        "linked_compound": null,
        "mass": null,
        "name": "Dehydrocurdione",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.73;1:6:17.81",
        "pkb": "1:14:-5.04;1:15:-7.69",
        "smiles": "CC(C)=C1CC(=O)[C@@H](C)CC/C=C(\\C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydroeburicoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydroeburicoic acid; Dehydrotrametenolic acid",
            "KEGG: C16950"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.82,
        "deltagerr": 9.51,
        "formula": "C31H47O3",
        "id": "cpd17222",
        "inchikey": "ONFPYGOMAADWAT-OXUZYLMNSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dehydroeburicoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:4.85;1:29:19.62",
        "pkb": "1:29:-0.78",
        "smiles": "C=C(CC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyschizandrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyschizandrin",
            "KEGG: C16951"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.08,
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        "id": "cpd17223",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Deoxyschizandrin",
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            "EQU"
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        "pka": "",
        "pkb": "1:8:-4.88;1:14:-5.17;1:16:-4.15;1:21:-5.48;1:23:-4.57;1:24:-5.90",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2",
        "source": "Primary Database"
    },
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        "abbreviation": "Dihydrocapsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-Dihydrocapsaicin; 8-Methyl-N-vanillylnonanamide; 8-methyl dihydrocapsaicin; Dihydrocapsaicin; Nonanamide, 8-methyl-N-vanillyl-; dihydrocapsaicin",
            "KEGG: C16952",
            "MetaCyc: CPD-9185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 197.62,
        "deltagerr": 1.39,
        "formula": "C18H29NO3",
        "id": "cpd17224",
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            "EQ",
            "EQU"
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        "pka": "1:8:15.98;1:20:9.93",
        "pkb": "1:17:-1.42;1:18:-4.89;1:20:-5.10",
        "smiles": "COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Dihydrocorynantheine",
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        "aliases": [
            "Name: 18,19-Dihydrocorynantheine; Dihydrocorynantheine",
            "KEGG: C16953"
        ],
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        "comprised_of": null,
        "deltag": 27.41,
        "deltagerr": 3.01,
        "formula": "C22H29N2O3",
        "id": "cpd17225",
        "inchikey": "NMLUOJBSAYAYEM-CPHCKLLXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Dihydrocorynantheine",
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        "pka": "1:7:16.37",
        "pkb": "1:11:7.29;1:21:-4.90;1:26:-7.36",
        "smiles": "CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC",
        "source": "Primary Database"
    },
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        "abbreviation": "Disinomenine",
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            "KEGG: C16954"
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        "deltagerr": 10000000.0,
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        "id": "cpd17226",
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        "name": "Disinomenine",
        "notes": [
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        "pka": "1:18:9.11;1:38:10.25",
        "pkb": "1:15:-4.63;1:17:9.68;1:18:-5.16;1:35:-5.83;1:37:8.57;1:38:-5.16;1:41:-5.06;1:43:-5.41",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Eucarvone",
        "abstract_compound": null,
        "aliases": [
            "Name: Eucarvone",
            "KEGG: C16955"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.02,
        "formula": "C10H14O",
        "id": "cpd17227",
        "inchikey": "QNGQIURXCUHNAT-UHFFFAOYSA-N",
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        "linked_compound": null,
        "mass": null,
        "name": "Eucarvone",
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.56",
        "smiles": "CC1=CC=CC(C)(C)CC1=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Evocarpine",
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        "aliases": [
            "Name: Evocarpine",
            "KEGG: C16956"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.65,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Evocarpine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:2.90",
        "smiles": "CCCC/C=C\\CCCCCCCc1cc(=O)c2ccccc2n1C",
        "source": "Primary Database"
    },
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        "abbreviation": "Fargesin",
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            "KEGG: C16957"
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        "comprised_of": null,
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        "deltagerr": 4.55,
        "formula": "C21H22O6",
        "id": "cpd17229",
        "inchikey": "AWOGQCSIVCQXBT-LYDRAKHJSA-N",
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        "name": "Fargesin",
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        ],
        "pka": "",
        "pkb": "1:4:-4.22;1:7:-3.76;1:15:-4.59;1:17:-4.94;1:25:-5.82;1:27:-5.32",
        "smiles": "COc1ccc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)cc1OC",
        "source": "Primary Database"
    },
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        "abbreviation": "Fernenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Fernenol",
            "KEGG: C16958"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 12.62,
        "formula": "C30H50O",
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        "mass": null,
        "name": "Fernenol",
        "notes": [
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        ],
        "pka": "1:29:19.55",
        "pkb": "1:29:-0.81",
        "smiles": "CC(C)[C@H]1CC[C@H]2[C@]3(C)CC=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furanodiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Furanodiene",
            "KEGG: C16959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O",
        "id": "cpd17231",
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        "name": "Furanodiene",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-2.81",
        "smiles": "C/C1=C\\Cc2c(C)coc2C/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furanodienone",
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        "aliases": [
            "Name: Furanodienone",
            "KEGG: C16960"
        ],
        "charge": 0,
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        "formula": "C15H18O2",
        "id": "cpd17232",
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        "pka": "1:2:18.92",
        "pkb": "1:11:-7.59;1:15:-2.92",
        "smiles": "C/C1=C\\C(=O)c2c(C)coc2C/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gamabufogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Gamabufogenin; Gamabufotalin",
            "KEGG: C16962"
        ],
        "charge": 0,
        "comprised_of": null,
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        "id": "cpd17233",
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        "name": "Gamabufogenin",
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        "pka": "1:26:14.08;1:28:18.30;1:29:14.98",
        "pkb": "1:24:-6.92;1:26:-3.17;1:28:-1.36;1:29:-2.84",
        "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gardoside",
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        "aliases": [
            "Name: Gardoside",
            "KEGG: C16963"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -285.54,
        "deltagerr": 3.68,
        "formula": "C16H21O10",
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        "is_core": 1,
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        "name": "Gardoside",
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            "GC",
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        ],
        "pka": "1:14:15.16;1:15:4.01;1:21:12.21;1:24:13.18;1:25:14.21;1:26:14.68",
        "pkb": "1:7:-5.04;1:14:-2.98;1:17:-4.16;1:21:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "C=C1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gastrodin",
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        "aliases": [
            "Name: 4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside; Gastrodin",
            "KEGG: C16964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.45,
        "deltagerr": 1.05,
        "formula": "C13H18O7",
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        "inchikey": "PUQSUZTXKPLAPR-UJPOAAIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Gastrodin",
        "notes": [
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            "EQU"
        ],
        "pka": "1:9:14.32;1:10:13.19;1:11:12.20;1:12:14.82;1:20:15.32",
        "pkb": "1:6:-4.30;1:7:-5.36;1:9:-3.68;1:10:-3.65;1:11:-3.95;1:12:-2.98;1:20:-2.80",
        "smiles": "OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Genipin 1-beta-gentiobioside",
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        "aliases": [
            "Name: Genipin 1-beta-gentiobioside",
            "KEGG: C16965"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -461.9,
        "deltagerr": 4.28,
        "formula": "C23H34O15",
        "id": "cpd17236",
        "inchikey": "FYZYXYLPBWLLGI-AUOPOVQUSA-N",
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        "linked_compound": null,
        "mass": null,
        "name": "Genipin 1-beta-gentiobioside",
        "notes": [
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        "pka": "1:11:15.48;1:23:13.47;1:24:14.65;1:25:11.91;1:35:15.02;1:36:12.98;1:37:14.23;1:38:12.43",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Germacrone",
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        "aliases": [
            "Name: Germacrone",
            "KEGG: C16966"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O",
        "id": "cpd17237",
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        "name": "Germacrone",
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        "pka": "1:3:16.35",
        "pkb": "1:16:-4.71",
        "smiles": "CC(C)=C1C/C=C(\\C)CC/C=C(\\C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Alnusenone; Glutinone",
            "KEGG: C16967"
        ],
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        "comprised_of": null,
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        "deltagerr": 12.68,
        "formula": "C30H48O",
        "id": "cpd17238",
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        "name": "Glutinone",
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        "pka": "",
        "pkb": "1:31:-7.55",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CCC(=O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycyrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycyrol; Neoglycyrol",
            "KEGG: C16968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.13,
        "deltagerr": 3.62,
        "formula": "C21H18O6",
        "id": "cpd17239",
        "inchikey": "LWESBHWAOZORCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": null,
        "name": "Glycyrol",
        "notes": [
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        "pka": "1:18:7.03;1:27:9.11",
        "pkb": "1:11:-7.37;1:12:-4.94;1:18:-7.07;1:20:-3.07;1:27:-5.56",
        "smiles": "COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hellebrigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bufotalidin; Hellebrigenin",
            "KEGG: C16969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.9,
        "deltagerr": 12.51,
        "formula": "C24H32O6",
        "id": "cpd17240",
        "inchikey": "TVKPTWJPKVSGJB-XHCIOXAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Bufotalidin",
        "notes": [
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        "pka": "1:10:14.06;1:20:15.30",
        "pkb": "1:10:-3.19;1:12:-7.36;1:19:0.30;1:20:-2.73;1:30:-6.72",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hinesol",
        "abstract_compound": null,
        "aliases": [
            "Name: Hinesol",
            "KEGG: C16970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.13,
        "deltagerr": 3.38,
        "formula": "C15H26O",
        "id": "cpd17241",
        "inchikey": "ICWHTQRTTHCUHW-GZBFAFLISA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hinesol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.26",
        "pkb": "1:15:-0.93",
        "smiles": "CC1=CCC[C@H](C)[C@@]12CC[C@@H](C(C)(C)O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hirsuteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hirsuteine",
            "KEGG: C16971"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 49.11,
        "deltagerr": 3.05,
        "formula": "C22H27N2O3",
        "id": "cpd17242",
        "inchikey": "TZUGIFAYWNNSAO-AZQGJTAVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hirsuteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.37",
        "pkb": "1:11:7.15;1:22:-4.90;1:25:-7.36",
        "smiles": "C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\\OC)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hirsutine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hirsutine",
            "KEGG: C16972"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 27.41,
        "deltagerr": 3.01,
        "formula": "C22H29N2O3",
        "id": "cpd17243",
        "inchikey": "NMLUOJBSAYAYEM-AZQGJTAVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hirsutine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.37",
        "pkb": "1:11:7.29;1:23:-7.36;1:26:-4.90",
        "smiles": "CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\\OC)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoarborinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-isoarborinol; (3S,3aS,5aS,9R,11aS,13aR)-3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol; 3beta-arborinol; D:C-friedo-B':A'-neogammacer-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-; Isoarborinol; arborinol B; isoarborinol",
            "KEGG: C16973",
            "MetaCyc: CPD-15243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.75,
        "deltagerr": 12.62,
        "formula": "C30H50O",
        "id": "cpd17244",
        "inchikey": "VWYANPOOORUCFJ-MBVQSDBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isoarborinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.55",
        "pkb": "1:27:-0.81",
        "smiles": "CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isocyperol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isocyperol",
            "KEGG: C16974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.03,
        "deltagerr": 4.08,
        "formula": "C15H24O",
        "id": "cpd17245",
        "inchikey": "CZFHAODYOVXPIQ-BARDWOONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isocyperol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:18.10",
        "pkb": "1:16:-1.44",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoelemicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoelemicin",
            "KEGG: C16975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.63,
        "deltagerr": 2.62,
        "formula": "C12H16O3",
        "id": "cpd17246",
        "inchikey": "RRXOQHQFJOQLQR-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isoelemicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.45;1:8:-5.01;1:9:-5.59",
        "smiles": "C/C=C/c1cc(OC)c(OC)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoimperatorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoimperatorin",
            "KEGG: C16976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.5,
        "deltagerr": 3.1,
        "formula": "C16H14O4",
        "id": "cpd17247",
        "inchikey": "IGWDEVSBEKYORK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isoimperatorin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-2.83;1:14:-7.03;1:15:-5.00",
        "smiles": "CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isokobusone",
        "abstract_compound": null,
        "aliases": [
            "Name: Isokobusone",
            "KEGG: C16977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22O2",
        "id": "cpd17248",
        "inchikey": "BSFUDCIRZBAPDS-TUAOUCFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isokobusone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.62",
        "pkb": "1:13:-2.97;1:14:-7.42",
        "smiles": "C=C1CC[C@@H]2[C@H](CC2(C)C)C(=O)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoliquiritin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoliquiritin",
            "KEGG: C16978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.87,
        "deltagerr": 1.77,
        "formula": "C21H22O9",
        "id": "cpd17249",
        "inchikey": "YNWXJFQOCHMPCK-LXGDFETPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isoliquiritin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.75;1:8:7.12;1:27:15.03;1:28:12.20;1:29:14.42;1:30:13.20",
        "pkb": "1:7:-6.63;1:8:-6.92;1:19:-5.36;1:25:-4.30;1:27:-2.98;1:28:-3.95;1:29:-3.68;1:30:-3.65",
        "smiles": "O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isomangiferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isomangiferin",
            "KEGG: C16979"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.26,
        "deltagerr": 3.86,
        "formula": "C19H17O11",
        "id": "cpd17250",
        "inchikey": "CDYBOKJASDEORM-HBVDJMOISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isomangiferin",
        "notes": [
            "GC",
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        ],
        "pka": "1:16:11.89;1:17:7.69;1:18:9.12;1:19:7.00;1:27:15.09;1:28:13.48;1:29:14.48;1:30:12.66",
        "pkb": "1:16:-6.28;1:17:-7.33;1:18:-5.38;1:19:-6.79;1:27:-2.98;1:28:-3.64;1:29:-3.65;1:30:-3.70",
        "smiles": "O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isorhynchophylline",
        "abstract_compound": null,
        "aliases": [
            "Name: Isorhynchophylline",
            "KEGG: C16980"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -52.33,
        "deltagerr": 3.9,
        "formula": "C22H29N2O4",
        "id": "cpd17251",
        "inchikey": "DAXYUDFNWXHGBE-VKCGGMIFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isorhynchophylline",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.17",
        "pkb": "1:12:10.71;1:23:-7.36;1:24:-4.65;1:28:-5.26",
        "smiles": "CC[C@H]1C[NH+]2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferitrin; Kaempferol-dirhamnoside; Lespenefril",
            "KEGG: C16981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -390.8,
        "deltagerr": 4.3,
        "formula": "C27H30O14",
        "id": "cpd17252",
        "inchikey": "PUPKKEQDLNREIM-QNSQPKOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lespenefril",
        "notes": [
            "GC",
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        ],
        "pka": "1:17:8.56;1:19:7.08;1:27:13.04;1:28:14.48;1:37:12.44;1:38:13.54;1:40:15.06;1:41:11.91",
        "pkb": "1:17:-6.41;1:19:-6.45;1:27:-3.68;1:28:-3.61;1:37:-3.95;1:38:-3.68;1:40:-3.61;1:41:-3.95",
        "smiles": "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kakuol",
        "abstract_compound": null,
        "aliases": [
            "Name: Kakoul; Kakuol",
            "KEGG: C16982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.32,
        "deltagerr": 1.54,
        "formula": "C10H10O4",
        "id": "cpd17253",
        "inchikey": "SLLMHZXMVHNZOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kakuol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.36;1:12:16.94",
        "pkb": "1:7:-4.75;1:9:-5.62;1:10:-4.90;1:14:-7.66",
        "smiles": "CCC(=O)c1cc2c(cc1O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kobusone",
        "abstract_compound": null,
        "aliases": [
            "Name: Kobusone",
            "KEGG: C16983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22O2",
        "id": "cpd17254",
        "inchikey": "UETZJEZFLKASPR-HEQLZXTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kobusone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:19.89",
        "pkb": "1:12:-7.42;1:13:-4.22",
        "smiles": "CC1(C)C[C@@H]2C(=O)CC[C@@H]3O[C@]3(C)CC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laurolitsine",
        "abstract_compound": null,
        "aliases": [
            "Name: Laurolitsine",
            "KEGG: C16984"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO4",
        "id": "cpd17255",
        "inchikey": "KYVJVURXKAZJRK-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Laurolitsine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.62;1:23:10.21",
        "pkb": "1:8:8.95;1:18:-5.34;1:20:-4.73;1:21:-5.12;1:23:-5.12",
        "smiles": "COc1cc2c(cc1O)C[C@@H]1[NH2+]CCc3cc(O)c(OC)c-2c31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leonurine",
        "abstract_compound": null,
        "aliases": [
            "Name: Leonurine; Norboldine",
            "KEGG: C16985"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 52.3,
        "deltagerr": 2.34,
        "formula": "C14H22N3O5",
        "id": "cpd17256",
        "inchikey": "WNGSUWLDMZFYNZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Leonurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.42",
        "pkb": "1:8:-5.53;1:9:-4.63;1:10:-5.25;1:14:-6.94;1:19:-0.48;1:22:12.07",
        "smiles": "COc1cc(C(=O)OCCCCNC(N)=[NH2+])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Licoricidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Licoricidin",
            "KEGG: C16986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.34,
        "deltagerr": 3.37,
        "formula": "C26H32O5",
        "id": "cpd17257",
        "inchikey": "GBRZTUJCDFSIHM-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Licoricidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.70;1:18:9.76;1:20:9.14",
        "pkb": "1:10:-5.19;1:17:-5.49;1:18:-5.69;1:19:-4.56;1:20:-5.48",
        "smiles": "COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ligustilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ligustilide",
            "KEGG: C16987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.98,
        "deltagerr": 3.13,
        "formula": "C12H14O2",
        "id": "cpd17258",
        "inchikey": "IQVQXVFMNOFTMU-FLIBITNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ligustilide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-7.08",
        "smiles": "CCC/C=C1\\OC(=O)C2=C1CCC=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linderenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Linderene; Linderenol",
            "KEGG: C16988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.69,
        "deltagerr": 5.14,
        "formula": "C15H18O2",
        "id": "cpd17259",
        "inchikey": "XRDJYSVGPBJZSG-PSDLAXTLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Linderene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.72",
        "pkb": "1:7:-2.73;1:15:-3.36",
        "smiles": "C=C1[C@H]2C[C@H]2[C@]2(C)Cc3occ(C)c3[C@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Liquiritin",
        "abstract_compound": null,
        "aliases": [
            "Name: Liquiritigenin-4'-beta-glucoside; Liquiritin",
            "KEGG: C16989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.2,
        "deltagerr": 2.07,
        "formula": "C21H22O9",
        "id": "cpd17260",
        "inchikey": "DEMKZLAVQYISIA-ZRWXNEIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Liquiritin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.20;1:9:14.40;1:18:15.86;1:27:7.80;1:29:14.98;1:30:12.20",
        "pkb": "1:6:-4.29;1:8:-3.65;1:9:-3.68;1:16:-5.05;1:27:-6.68;1:29:-2.98;1:30:-3.95",
        "smiles": "O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lupenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Lupenone",
            "KEGG: C16990"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.57,
        "deltagerr": 12.8,
        "formula": "C30H48O",
        "id": "cpd17261",
        "inchikey": "GRBHNQFQFHLCHO-BHMAJAPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lupenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:26:-7.47",
        "smiles": "C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnocurarine",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnocurarine",
            "KEGG: C16991"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO3",
        "id": "cpd17262",
        "inchikey": "CLWOXNLVWMXBRD-QGZVFWFLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Magnocurarine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.63;1:21:10.26",
        "pkb": "1:17:-4.89;1:19:-5.10;1:21:-5.47",
        "smiles": "COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)[N+](C)(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Callinecdysone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Callinecdysone A",
            "KEGG: C16992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -220.82,
        "deltagerr": 9.47,
        "formula": "C27H44O7",
        "id": "cpd17263",
        "inchikey": "JQNVCUBPURTQPQ-SVDHVIHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Callinecdysone A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.74;1:6:18.25;1:21:14.19;1:26:13.26;1:28:15.50;1:30:14.90;1:34:17.42",
        "pkb": "1:5:-3.33;1:19:-6.03;1:21:-3.31;1:26:-3.24;1:28:-3.15;1:30:-3.16;1:34:-1.74",
        "smiles": "CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ectocarpen",
        "abstract_compound": null,
        "aliases": [
            "Name: Ectocarpen",
            "KEGG: C16993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 210.22,
        "deltagerr": 2.43,
        "formula": "C11H16",
        "id": "cpd17264",
        "inchikey": "KIFXGGYCNMHCSX-DZHRUPLWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ectocarpen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC/C=C\\[C@@H]1C=CCC=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthopleurine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthopleurine",
            "KEGG: C16994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.87,
        "deltagerr": 2.0,
        "formula": "C7H15NO4",
        "id": "cpd17265",
        "inchikey": "ZOPACRMLVDFSGJ-NTSWFWBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Anthopleurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.56;1:10:12.42;1:11:14.07",
        "pkb": "1:10:-4.01;1:11:-4.30",
        "smiles": "C[N+](C)(C)C[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl palmitate",
            "KEGG: C16995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 275.9,
        "deltagerr": 1.34,
        "formula": "C17H34O2",
        "id": "cpd17266",
        "inchikey": "FLIACVVOZYBSBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Methyl palmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-7.02",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl nigakinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl nigakinone",
            "KEGG: C16996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12N2O3",
        "id": "cpd17267",
        "inchikey": "ATONBUGCNDSBBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Methyl nigakinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:1.54;1:17:-4.24",
        "smiles": "COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Michelalbine",
        "abstract_compound": null,
        "aliases": [
            "Name: Michelalbine",
            "KEGG: C16997"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H16NO3",
        "id": "cpd17268",
        "inchikey": "CKIYSMRPIBQTHQ-JKSUJKDBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Michelalbine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.82",
        "pkb": "1:11:8.57;1:18:-5.91;1:20:-5.03;1:21:-3.32",
        "smiles": "O[C@@H]1c2ccccc2-c2c3c(cc4c2[C@@H]1[NH2+]CC4)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pavoninin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Pavoninin 1",
            "KEGG: C16998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -245.77,
        "deltagerr": 7.14,
        "formula": "C37H59NO9",
        "id": "cpd17269",
        "inchikey": "BRNQQEJYQPMDNG-KKNRGALGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pavoninin 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.32;1:29:14.87;1:30:14.20;1:31:13.08;1:32:12.44",
        "pkb": "1:21:-4.22;1:23:-5.11;1:29:-2.98;1:30:-3.52;1:31:-3.63;1:35:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CCC[C@@H](C)COC(C)=O)CC[C@@H]4[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Futalosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoic acid; Futalosine; futalosine",
            "BiGG: fut",
            "KEGG: C16999",
            "MetaCyc: CPD-10477"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.88,
        "deltagerr": 1.05,
        "formula": "C19H17N4O7",
        "id": "cpd17270",
        "inchikey": "VEDWXCWBMDQNCV-SCFUHWHPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Futalosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.48;1:15:8.93;1:17:14.03;1:19:16.13;1:28:3.91",
        "pkb": "1:6:-5.26;1:7:-4.45;1:9:0.58;1:14:-3.85;1:17:-3.64",
        "smiles": "O=C([O-])c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morroniside",
        "abstract_compound": null,
        "aliases": [
            "Name: Morroniside",
            "KEGG: C17000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -355.77,
        "deltagerr": 3.72,
        "formula": "C17H26O11",
        "id": "cpd17271",
        "inchikey": "YTZSBJLNMIQROD-SFBCHFHNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Morroniside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.01;1:24:13.26;1:25:15.03;1:26:14.42;1:27:12.57",
        "pkb": "1:8:-3.94;1:11:-3.92;1:21:-4.48;1:24:-3.65;1:25:-2.98;1:26:-3.68;1:27:-3.95;1:28:-5.12",
        "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neocnidilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Neocnidilide",
            "KEGG: C17002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.2,
        "deltagerr": 1.69,
        "formula": "C12H18O2",
        "id": "cpd17272",
        "inchikey": "UPJFTVFLSIQQAV-KOLCDFICSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Neocnidilide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-6.88",
        "smiles": "CCCC[C@@H]1OC(=O)C2=CCCC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neogitogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neogitogenin",
            "KEGG: C17003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -115.71,
        "deltagerr": 10.72,
        "formula": "C27H44O4",
        "id": "cpd17273",
        "inchikey": "FWCXELAAYFYCSR-HJXRQQMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Neogitogenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:15.33;1:31:13.89",
        "pkb": "1:18:-4.92;1:21:-4.05;1:30:-3.15;1:31:-3.15",
        "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Callytriol C",
        "abstract_compound": null,
        "aliases": [
            "Name: Callytriol C",
            "KEGG: C17005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 383.3,
        "deltagerr": 21.45,
        "formula": "C23H24O3",
        "id": "cpd17274",
        "inchikey": "MCGQEEDLOVPSRE-WUYTVGJRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Callytriol C",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.64;1:25:15.21;1:26:17.54",
        "pkb": "1:24:-3.82;1:25:-3.13;1:26:-1.69",
        "smiles": "C#C/C=C\\C(O)CCC/C=C\\C#CC#CCCCC#CC#CC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Axisothiocyanate 3",
        "abstract_compound": null,
        "aliases": [
            "Name: Axisothiocyanate 3",
            "KEGG: C17007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H25NS",
        "id": "cpd17275",
        "inchikey": "QEUKPIZJCSOXDW-QKPAOTATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Axisothiocyanate 3",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:0.95",
        "smiles": "CC1=C[C@]2(CC1)[C@H](C)CC[C@@H](C(C)C)[C@H]2N=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycalamide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycalamide A",
            "KEGG: C17008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -268.93,
        "deltagerr": 4.9,
        "formula": "C24H41NO10",
        "id": "cpd17276",
        "inchikey": "IJASURGZDJYQGF-RVCTYALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mycalamide A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.60;1:9:12.04;1:17:11.09;1:30:15.76;1:35:14.22",
        "pkb": "1:15:-4.72;1:17:-4.42;1:26:-4.23;1:30:-2.94;1:33:-3.75;1:35:-3.06",
        "smiles": "C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2OC(C[C@H](O)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycalamide B",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycalamide B",
            "KEGG: C17009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -254.28,
        "deltagerr": 4.99,
        "formula": "C25H43NO10",
        "id": "cpd17277",
        "inchikey": "AAABMNXUOFPYQK-WMBKCNCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mycalamide B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.67;1:9:12.06;1:17:11.10;1:30:19.60",
        "pkb": "1:15:-4.82;1:17:-4.42;1:26:-4.39;1:30:-2.94;1:33:-4.03;1:34:-3.60",
        "smiles": "C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2OC(C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "de-Hypoxanthine futalosine",
        "abstract_compound": null,
        "aliases": [
            "Name: DHFL; Dehypoxanthine futalosine; de-Hypoxanthine futalosine; dehypoxanthine futalosine; dehypoxanthinylfutalosine",
            "BiGG: dhxfut",
            "KEGG: C17010",
            "MetaCyc: CPD-10484"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -219.48,
        "deltagerr": 1.65,
        "formula": "C14H15O7",
        "id": "cpd17278",
        "inchikey": "XWPBBHHZDYSYMS-HKUMRIAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dehypoxanthine futalosine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.33;1:7:12.95;1:9:16.15;1:18:3.91;1:21:11.31",
        "pkb": "1:2:-4.38;1:6:-3.94;1:7:-3.65;1:20:-7.46;1:21:-4.39",
        "smiles": "O=C([O-])c1cccc(C(=O)CC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leonuridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Leonuridine",
            "KEGG: C17011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -281.08,
        "deltagerr": 3.05,
        "formula": "C15H24O9",
        "id": "cpd17279",
        "inchikey": "VELYAQRXBJLJAK-MJSCJBMMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Leonuridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.20;1:10:13.17;1:11:14.10;1:12:14.90;1:23:14.53;1:24:15.35",
        "pkb": "1:6:-4.16;1:8:-5.04;1:9:-3.95;1:10:-3.65;1:11:-3.68;1:12:-2.98;1:23:-3.01;1:24:-2.90",
        "smiles": "CC1(O)CC(O)C2C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nemertelline",
        "abstract_compound": null,
        "aliases": [
            "Name: Nemertelline",
            "KEGG: C17016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 298.69,
        "deltagerr": 2.9,
        "formula": "C20H14N4",
        "id": "cpd17280",
        "inchikey": "SWWRILUGNLIYGG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nemertelline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:2.82;1:12:3.41;1:15:4.68;1:21:4.12",
        "smiles": "c1cncc(-c2cc(-c3cccnc3-c3cccnc3)ccn2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclic de-hypoxanthine futalosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclic de-hypoxanthine futalosine; Cyclic dehypoxanthine futalosine; cyclic DHFL; cyclic dehypoxanthine futalosine; cyclic dehypoxanthinylfutalosine",
            "BiGG: cdhxfut",
            "KEGG: C17017",
            "MetaCyc: CPD-11419",
            "iRS1563: M_C17017_c",
            "iRS1597: C17017_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -225.13,
        "deltagerr": 3.59,
        "formula": "C14H13O7",
        "id": "cpd17281",
        "inchikey": "BAUPPZJHTWBQAS-ZZWXXDIBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cyclic de-hypoxanthine futalosine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:3.90;1:11:15.78;1:18:12.75;1:19:14.18;1:20:11.28",
        "pkb": "1:14:-4.43;1:18:-3.80;1:19:-3.95;1:20:-4.40;1:21:-7.50",
        "smiles": "O=C([O-])c1ccc2c(c1)C(=O)CC[C@@]21OC(O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Dihydroxy-6-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dihydroxy-6-naphthoate; 1,4-dihydroxy-6-naphthoate",
            "KEGG: C17018",
            "MetaCyc: CPD-11420",
            "iRS1563: M_C17018_c",
            "iRS1597: C17018_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.97,
        "deltagerr": 1.85,
        "formula": "C11H7O4",
        "id": "cpd17282",
        "inchikey": "HVZYIHBMRFYBRI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1,4-Dihydroxy-6-naphthoate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.95;1:14:9.34;1:15:11.20",
        "pkb": "1:14:-6.01;1:15:-6.01",
        "smiles": "O=C([O-])c1ccc2c(O)ccc(O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Navenone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Navenone A",
            "KEGG: C17019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 242.04,
        "deltagerr": 1.73,
        "formula": "C15H15NO",
        "id": "cpd17283",
        "inchikey": "MJNYHZWCFFQCRW-ZUFLRRBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Navenone A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:19.73",
        "pkb": "1:6:4.88;1:17:-4.58",
        "smiles": "CC(=O)/C=C/C=C/C=C/C=C/c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Navenone B",
        "abstract_compound": null,
        "aliases": [
            "Name: Navenone B",
            "KEGG: C17020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 244.39,
        "deltagerr": 1.67,
        "formula": "C16H16O",
        "id": "cpd17284",
        "inchikey": "ZEWIVXFRPUFJSZ-TZMGHXHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Navenone B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:19.73",
        "pkb": "1:17:-4.58",
        "smiles": "CC(=O)/C=C/C=C/C=C/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Navenone C",
        "abstract_compound": null,
        "aliases": [
            "Name: Navenone C",
            "KEGG: C17021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 195.14,
        "deltagerr": 1.68,
        "formula": "C16H16O2",
        "id": "cpd17285",
        "inchikey": "ONNZAZQZGRSKKD-VTXBTNDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Navenone C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:19.73;1:18:9.51",
        "pkb": "1:17:-4.58;1:18:-5.95",
        "smiles": "CC(=O)/C=C/C=C/C=C/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Phosphoseryl-tRNA(Cys)",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Phosphoseryl-tRNA(Cys)",
            "KEGG: C17022"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28NO21P3R3",
        "id": "cpd17286",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "O-Phosphoseryl-tRNA(Cys)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfur donor",
        "abstract_compound": null,
        "aliases": [
            "Name: (S); S-donor; Sulfur donor; sulfur donor",
            "ChlamyCyc: CPD-249",
            "KEGG: C17023",
            "RiceCyc: CPD-249",
            "SorghumCyc: CPD-249",
            "TS_Athaliana: met478_m"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd17287",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "S-donor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mosesin 4",
        "abstract_compound": null,
        "aliases": [
            "Name: Mosesin 4",
            "KEGG: C17024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -315.65,
        "deltagerr": 7.45,
        "formula": "C35H60O10",
        "id": "cpd17288",
        "inchikey": "WEAIGSXIPHVINK-IISMKYRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mosesin 4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30;1:28:12.21;1:30:13.20;1:31:14.42;1:32:15.03",
        "pkb": "1:19:-0.35;1:20:-1.40;1:21:-4.08;1:23:-4.94;1:28:-3.95;1:30:-3.65;1:31:-3.68;1:32:-2.98",
        "smiles": "CC(=O)OC[C@H](C)CCC[C@@H](C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Holothurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Holothurin",
            "KEGG: C17025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H82O26S",
        "id": "cpd17289",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Holothurin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Pyrrolysyl-tRNA(Pyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Pyrrolysyl-tRNA(Pyl)",
            "KEGG: C17027"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H43N3O18P2R3",
        "id": "cpd17290",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "L-Pyrrolysyl-tRNA(Pyl)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakilactone E",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakilactone E",
            "KEGG: C17030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H34O8",
        "id": "cpd17291",
        "inchikey": "ISYHXQAQWVPQKA-SNPVAWBPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nigakilactone E",
        "notes": [
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        "pka": "1:32:13.71",
        "pkb": "1:19:-7.86;1:20:-7.22;1:23:-4.96;1:25:-4.09;1:29:-6.69;1:32:-3.36",
        "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakilactone F",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakilactone F",
            "KEGG: C17031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H32O7",
        "id": "cpd17292",
        "inchikey": "OFOPXAFBCZQTFU-KOEFXMDHSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": null,
        "name": "Nigakilactone F",
        "notes": [
            "GC"
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        "pka": "1:24:14.16;1:29:13.45",
        "pkb": "1:19:-7.79;1:20:-6.96;1:23:-4.97;1:24:-3.32;1:25:-4.09;1:29:-3.36",
        "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakilactone H",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakilactone H",
            "KEGG: C17032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H32O8",
        "id": "cpd17293",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": null,
        "name": "Nigakilactone H",
        "notes": [
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        ],
        "pka": "1:23:13.61;1:25:14.25;1:30:12.56",
        "pkb": "1:19:-7.79;1:20:-6.99;1:23:-3.71;1:24:-4.97;1:25:-3.32;1:26:-4.09;1:30:-3.74",
        "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakilactone K",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakilactone K",
            "KEGG: C17033"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30O7",
        "id": "cpd17294",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Nigakilactone K",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.19;1:24:14.02",
        "pkb": "1:18:-4.96;1:20:-6.78;1:22:-3.53;1:23:-4.09;1:24:-3.33;1:25:-7.76",
        "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakilactone L",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakilactone L",
            "KEGG: C17034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30O7",
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        "linked_compound": null,
        "mass": null,
        "name": "Nigakilactone L",
        "notes": [
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        "pka": "1:22:13.70",
        "pkb": "1:18:-5.23;1:20:-6.97;1:22:-3.37;1:23:-7.79;1:27:-4.68;1:29:-3.99",
        "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)CC4[C@](C)(O)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@]43C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakilactone M",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakilactone M",
            "KEGG: C17035"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O7",
        "id": "cpd17296",
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        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "Nigakilactone M",
        "notes": [
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        "pka": "1:26:15.09;1:27:14.00;1:28:13.35",
        "pkb": "1:18:-4.89;1:20:-6.99;1:22:-7.79;1:26:-3.29;1:27:-3.28;1:28:-3.35",
        "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakilactone N",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakilactone N",
            "KEGG: C17036"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O7",
        "id": "cpd17297",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Nigakilactone N",
        "notes": [
            "GC"
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        "pka": "1:26:12.92;1:27:15.16;1:28:14.24",
        "pkb": "1:18:-4.89;1:20:-6.96;1:22:-7.79;1:26:-3.65;1:27:-3.32;1:28:-3.36",
        "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ophiopogonin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Ophiopogonin B",
            "KEGG: C17038; G01135"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -340.83,
        "deltagerr": 11.29,
        "formula": "C39H62O12",
        "id": "cpd17298",
        "inchikey": "OWGURJWJHWYCIQ-AKYREZHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Ophiopogonin B",
        "notes": [
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        "pka": "1:30:15.30;1:39:14.10;1:40:13.33;1:49:12.11;1:50:14.71;1:51:12.74",
        "pkb": "1:18:-4.92;1:21:-4.05;1:30:-2.75;1:39:-3.61;1:40:-3.68;1:49:-3.61;1:50:-3.68;1:51:-3.95",
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    },
    {
        "abbreviation": "Obtusifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Obtusifolin",
            "KEGG: C17039"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.01,
        "formula": "C16H12O5",
        "id": "cpd17299",
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        "pka": "1:14:8.56;1:20:7.94",
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        "smiles": "COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Obtusin",
        "abstract_compound": null,
        "aliases": [
            "Name: Obtusin",
            "KEGG: C17040"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.59,
        "formula": "C18H16O7",
        "id": "cpd17300",
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        "name": "Obtusin",
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        "pka": "1:14:8.16;1:20:8.88",
        "pkb": "1:8:-4.47;1:10:-8.43;1:12:-7.53;1:14:-6.09;1:20:-4.55;1:22:-5.51;1:23:-4.99",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ophiopogonin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ophiopogonin A",
            "KEGG: C17041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -378.28,
        "deltagerr": 11.3,
        "formula": "C41H64O13",
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        "name": "Ophiopogonin A",
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        "pka": "1:30:15.17;1:39:14.19;1:40:12.76;1:49:13.34;1:51:12.15",
        "pkb": "1:18:-4.43;1:21:-3.88;1:30:-2.75;1:31:-5.02;1:39:-3.61;1:40:-3.68;1:49:-3.63;1:51:-3.96",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ophiopogonin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Ophiopogonin D",
            "KEGG: C17042"
        ],
        "charge": 0,
        "comprised_of": null,
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            "Name: Ophiopogonin C",
            "KEGG: C17043"
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            "KEGG: C17044"
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        "abbreviation": "Physcion",
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            "KEGG: C17045"
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            "Name: Phellodendrine",
            "KEGG: C17046"
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        "abbreviation": "Phellopterin",
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            "Name: Phellopterin",
            "KEGG: C17047"
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        "smiles": "COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12",
        "source": "Primary Database"
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        "abbreviation": "Forsythin",
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            "Name: Forsythin; Phillyrin",
            "KEGG: C17048"
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    },
    {
        "abbreviation": "Picrasin A",
        "abstract_compound": null,
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            "Name: Nigakilactone G; Picrasin A",
            "KEGG: C17049"
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    },
    {
        "abbreviation": "Picrasin B",
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        "aliases": [
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        "name": "Picrasin B",
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        "pka": "1:23:13.38",
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    {
        "abbreviation": "Picrasin D",
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        "aliases": [
            "Name: Picrasin D",
            "KEGG: C17051"
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        "comprised_of": null,
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        "name": "Picrasin D",
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        "pkb": "1:19:-7.79;1:20:-6.97;1:23:-5.22;1:26:-3.98;1:28:-4.68",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Picrasin E",
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        "aliases": [
            "Name: Picrasin E",
            "KEGG: C17052"
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        "name": "Picrasin E",
        "notes": [
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        "pka": "1:23:13.74",
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    {
        "abbreviation": "Picrasin F",
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        "aliases": [
            "Name: Picrasin F",
            "KEGG: C17053"
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        "charge": 0,
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        "name": "Picrasin F",
        "notes": [
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        "pka": "1:23:13.92;1:30:12.58",
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    },
    {
        "abbreviation": "Picrasin G",
        "abstract_compound": null,
        "aliases": [
            "Name: Picrasin G",
            "KEGG: C17054"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": null,
        "name": "Picrasin G",
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        "pka": "1:23:13.05;1:24:13.65",
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        "smiles": "COC1=C(C)[C@]2(O)CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picrocrocin",
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        "aliases": [
            "Name: Picrocrocin; picrocrocin",
            "KEGG: C17055",
            "MetaCyc: CPD-8668",
            "PlantCyc: CPD-8668",
            "RiceCyc: CPD-8668",
            "SorghumCyc: CPD-8668"
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        "name": "Picrocrocin",
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    },
    {
        "abbreviation": "Plantaginin",
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        "aliases": [
            "Name: Plantaginin; Scutellarein 7beta-D-glucopyranoside",
            "KEGG: C17056"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
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        "name": "Plantaginin",
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        "pka": "1:23:8.75;1:25:7.52;1:26:12.00;1:28:12.56;1:29:14.42;1:30:13.26;1:32:15.03",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Puerarin xyloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Puerarin xyloside",
            "KEGG: C17057"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -363.58,
        "deltagerr": 4.1,
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        "name": "Puerarin xyloside",
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        "pka": "1:7:12.63;1:8:15.27;1:9:13.18;1:11:14.80;1:30:8.96;1:37:12.06;1:38:13.65;1:39:14.35",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Resibufogenin",
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        "aliases": [
            "Name: Bufogein; Resibufogenin",
            "KEGG: C17058"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H32O4",
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        "name": "Bufogein",
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        "pka": "1:21:18.30",
        "pkb": "1:21:-1.36;1:27:-6.92;1:28:-4.23",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhamnocitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4',5-Trihydroxy-7-methoxyflavone; 7-Methylkaempferol; Rhamnocitrin",
            "KEGG: C17059"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.43,
        "formula": "C16H12O6",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rhamnocitrin",
        "notes": [
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        "pka": "1:17:8.50;1:18:10.36;1:20:7.13",
        "pkb": "1:10:-5.57;1:17:-6.41;1:18:-3.89;1:19:-8.89;1:20:-6.45;1:21:-4.76",
        "smiles": "COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isotetrandrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isotetrandrine",
            "KEGG: C17060"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H44N2O6",
        "id": "cpd17320",
        "inchikey": "WVTKBKWTSCPRNU-UHFFFAOYSA-P",
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        "is_core": 1,
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        "name": "Isotetrandrine",
        "notes": [
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        "pka": "",
        "pkb": "1:6:-4.72;1:8:7.48;1:12:-5.68;1:17:-5.36;1:26:-6.11;1:33:-4.20;1:36:8.28;1:37:-5.06",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Rubidium",
        "abstract_compound": null,
        "aliases": [
            "Name: Rb+; Rubidium; Rubidium cation; Rubidium ion; Rubidium(1+); rubidium ion",
            "AraCyc: RB+",
            "CornCyc: RB+",
            "EcoCyc: RB+",
            "KEGG: C17061",
            "MetaCyc: RB+"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Rb",
        "id": "cpd17321",
        "inchikey": "NCCSSGKUIKYAJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rb+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Rb+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Safranal",
        "abstract_compound": null,
        "aliases": [
            "Name: Safranal; safranal",
            "KEGG: C17062",
            "MetaCyc: CPD-8669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.1,
        "deltagerr": 1.77,
        "formula": "C10H14O",
        "id": "cpd17322",
        "inchikey": "SGAWOGXMMPSZPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Safranal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.28",
        "smiles": "CC1=C(C=O)C(C)(C)CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salicifoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Salicifoline",
            "KEGG: C17063"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.98,
        "deltagerr": 2.28,
        "formula": "C12H20NO2",
        "id": "cpd17323",
        "inchikey": "REIMFKRWHOKOHQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Salicifoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.95",
        "pkb": "1:7:-5.10;1:8:-4.89",
        "smiles": "COc1ccc(CC[N+](C)(C)C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schizandrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Schizandrin",
            "KEGG: C17064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.33,
        "deltagerr": 6.16,
        "formula": "C24H32O7",
        "id": "cpd17324",
        "inchikey": "YEFOAORQXAOVJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Schizandrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:14.64",
        "pkb": "1:8:-5.90;1:14:-4.88;1:16:-5.17;1:21:-5.48;1:23:-4.57;1:24:-4.15;1:30:-2.96",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesquicarene",
        "abstract_compound": null,
        "aliases": [
            "Name: Sesquicarene",
            "KEGG: C17065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.11,
        "deltagerr": 2.58,
        "formula": "C15H24",
        "id": "cpd17325",
        "inchikey": "MZOWOHKNFKJFFD-RRFJBIMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sesquicarene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@]1(C)[C@@H]2C=C(C)CC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Shanzhiside",
        "abstract_compound": null,
        "aliases": [
            "Name: Shanzhiside",
            "KEGG: C17066"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -362.49,
        "deltagerr": 3.04,
        "formula": "C16H23O11",
        "id": "cpd17326",
        "inchikey": "YSIFYNVXJOGADM-KDYWOABDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Shanzhiside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:3.99;1:19:15.35;1:20:14.53;1:23:12.20;1:24:14.10;1:25:13.17;1:27:14.90",
        "pkb": "1:6:-4.39;1:19:-2.91;1:20:-3.01;1:23:-3.95;1:24:-3.68;1:25:-3.65;1:27:-2.98",
        "smiles": "C[C@]1(O)C[C@@H](O)[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Siaresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Siaresinol; Siaresinolic acid",
            "KEGG: C17067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.61,
        "deltagerr": 12.64,
        "formula": "C30H47O4",
        "id": "cpd17327",
        "inchikey": "KFALHTDSQSJCFC-LLICELPBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Siaresinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.49;1:30:14.42;1:33:4.64",
        "pkb": "1:23:-0.84;1:30:-3.06",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valerosidatum",
        "abstract_compound": null,
        "aliases": [
            "Name: Valerosidate; Valerosidatum",
            "KEGG: C17068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -352.12,
        "deltagerr": 3.09,
        "formula": "C21H34O11",
        "id": "cpd17328",
        "inchikey": "LANCLZFYVLANQS-RHMPUOGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Valerosidate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.19;1:8:14.35;1:9:13.04;1:11:14.80;1:29:15.28;1:30:13.61",
        "pkb": "1:6:-4.95;1:7:-3.95;1:8:-3.68;1:9:-3.65;1:11:-2.98;1:12:-4.08;1:29:-3.25;1:30:-3.38",
        "smiles": "CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoranol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxymatrine; Sophoranol",
            "KEGG: C17069"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O2",
        "id": "cpd17329",
        "inchikey": "VQYBAEAOOJBSTR-QHSBEEBCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sophoranol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.80",
        "pkb": "1:4:9.33;1:18:-0.60;1:19:-3.32",
        "smiles": "O=C1CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@](O)(CN12)[C@@H]34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sumaresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sumaresinol; Sumaresinolic acid",
            "KEGG: C17070"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.61,
        "deltagerr": 12.64,
        "formula": "C30H47O4",
        "id": "cpd17330",
        "inchikey": "KLHSKTMVSOWVLD-WPDRYGPBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sumaresinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.49;1:25:15.12;1:33:4.64",
        "pkb": "1:23:-2.93;1:25:-2.85",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sweroside",
        "abstract_compound": null,
        "aliases": [
            "Name: Sweroside",
            "KEGG: C17071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -245.66,
        "deltagerr": 2.92,
        "formula": "C16H22O9",
        "id": "cpd17331",
        "inchikey": "VSJGJMKGNMDJCI-ZASXJUAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sweroside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.03;1:21:13.20;1:22:14.42;1:23:12.21",
        "pkb": "1:1:-5.30;1:11:-7.33;1:18:-4.09;1:20:-2.98;1:21:-3.65;1:22:-3.68;1:23:-3.95;1:24:-4.75",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Telocinobufagin",
        "abstract_compound": null,
        "aliases": [
            "Name: Telocinobufagin",
            "KEGG: C17072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -144.15,
        "deltagerr": 12.51,
        "formula": "C24H34O5",
        "id": "cpd17332",
        "inchikey": "PBSOJKPTQWWJJD-ZBDZJSKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Telocinobufagin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.22;1:21:15.32",
        "pkb": "1:20:-3.12;1:21:-2.73;1:28:-6.92;1:29:0.27",
        "smiles": "C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terpineol-4",
        "abstract_compound": null,
        "aliases": [
            "Name: Terpinen-4-ol; Terpineol-4",
            "KEGG: C17073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.78,
        "deltagerr": 1.57,
        "formula": "C10H18O",
        "id": "cpd17333",
        "inchikey": "WRYLYDPHFGVWKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Terpineol-4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:20.00",
        "pkb": "1:10:-0.61",
        "smiles": "CC1=CCC(O)(C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Timosaponin A-I",
        "abstract_compound": null,
        "aliases": [
            "Name: Timosaponin A-I",
            "KEGG: C17074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -234.35,
        "deltagerr": 11.08,
        "formula": "C33H54O8",
        "id": "cpd17334",
        "inchikey": "ZNEIIZNXGCIAAL-GEUMLUQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Timosaponin A-I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.21;1:8:13.20;1:9:14.42;1:41:15.03",
        "pkb": "1:3:-5.23;1:5:-3.95;1:8:-3.68;1:9:-3.65;1:22:-4.73;1:28:-3.76;1:39:-4.26;1:41:-2.98",
        "smiles": "CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Timosaponin A-III",
        "abstract_compound": null,
        "aliases": [
            "Name: Anemarrhenasaponin; Corchorusin D; Marcogenin diglycoside; Timosaponin A-III",
            "KEGG: C17075; G00519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -392.83,
        "deltagerr": 11.59,
        "formula": "C39H64O13",
        "id": "cpd17335",
        "inchikey": "MMTWXUQMLQGAPC-YXOKLLKRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Timosaponin A-III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.70;1:8:14.40;1:9:13.26;1:11:14.78;1:18:12.09;1:19:13.94;1:51:15.23",
        "pkb": "1:5:-3.95;1:8:-3.68;1:9:-3.65;1:11:-2.98;1:18:-3.69;1:19:-3.65;1:38:-4.34;1:51:-2.98",
        "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tuduranine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tuduranine",
            "KEGG: C17077"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO3",
        "id": "cpd17336",
        "inchikey": "KUECBJOPWMRHEX-CQSZACIVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Tuduranine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.09",
        "pkb": "1:11:9.13;1:18:-5.47;1:19:-4.82;1:20:-5.54",
        "smiles": "COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@H]3[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Bromo-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Bromo-tyrosine; 3-Bromotyrosine",
            "KEGG: C17079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.91,
        "deltagerr": 1.13,
        "formula": "C9H10BrNO3",
        "id": "cpd17337",
        "inchikey": "HGWOSUKIFQMEIF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Bromotyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.10;1:11:0.99",
        "pkb": "1:8:-6.68;1:13:9.48",
        "smiles": "[NH3+]C(Cc1ccc(O)c(Br)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dibromo-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dibromo-tyrosine; 3,5-Dibromotyrosine",
            "KEGG: C17080"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.5,
        "deltagerr": 3.16,
        "formula": "C9H8Br2NO3",
        "id": "cpd17338",
        "inchikey": "COESHZUDRKCEPA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3,5-Dibromotyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:6.75;1:13:0.36",
        "pkb": "1:9:-7.40;1:15:9.44",
        "smiles": "[NH3+]C(Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Worenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Worenine",
            "KEGG: C17083"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -24.77,
        "deltagerr": 6.38,
        "formula": "C20H16NO4",
        "id": "cpd17339",
        "inchikey": "LCXREBMNASQAOC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Worenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-4.45;1:21:-4.95;1:23:-5.43;1:25:-5.92",
        "smiles": "Cc1c2[n+](cc3cc4c(cc13)OCO4)CCc1cc3c(cc1-2)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,6'-Dibromoindigotin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,6'-Dibromoindigo; 6,6'-Dibromoindigotin; Tyrian purple",
            "KEGG: C17084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.11,
        "deltagerr": 3.82,
        "formula": "C16H8Br2N2O2",
        "id": "cpd17340",
        "inchikey": "ZVAPIIDBWWULJN-BUHFOSPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6,6'-Dibromoindigo",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.17;1:11:15.79",
        "pkb": "1:9:-9.31;1:11:-9.31;1:19:-7.64;1:20:-9.24",
        "smiles": "O=C1/C(=C2\\Nc3cc(Br)ccc3C2=O)Nc2cc(Br)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zederone",
        "abstract_compound": null,
        "aliases": [
            "Name: Zederone",
            "KEGG: C17085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18O3",
        "id": "cpd17341",
        "inchikey": "CVIVANCKIBYAOP-LTBMOJJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Zederone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.51",
        "pkb": "1:11:-8.64;1:13:-4.35;1:16:-2.94",
        "smiles": "C/C1=C\\CC[C@]2(C)O[C@@H]2C(=O)c2c(C)coc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tyrindoxyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tyrindoxyl sulfate",
            "KEGG: C17086"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.47,
        "deltagerr": 2.3,
        "formula": "C9H7BrNO4S2",
        "id": "cpd17342",
        "inchikey": "SATFYAMEGITBTG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Tyrindoxyl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.72;1:14:-2.24",
        "pkb": "",
        "smiles": "CSc1[nH]c2cc(Br)ccc2c1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-3,6-dideoxy-D-allose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-(3R)-amino-3,6-dideoxy-D-glucose; dTDP-3-amino-3,6-dideoxy-D-allose",
            "KEGG: C17087"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -385.39,
        "deltagerr": 1.39,
        "formula": "C16H26N3O14P2",
        "id": "cpd17343",
        "inchikey": "KVYJLJOGNUNRJK-BVSJMFFESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-3-amino-3,6-dideoxy-D-allose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.55;1:10:12.67;1:16:3.18;1:26:10.02;1:30:14.18;1:34:1.73",
        "pkb": "1:8:-3.44;1:9:9.06;1:10:-3.79;1:20:-4.31;1:30:-3.24",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)[C@@H]([NH3+])[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Bergamotene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Bergamotene",
            "KEGG: C17088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd17344",
        "inchikey": "YMBFCQPIMVLNIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "alpha-Bergamotene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCCC1(C)C2CC=C(C)C1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Chloroindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Chloro-1H-indole; 6-Chloroindole",
            "KEGG: C17089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.54,
        "deltagerr": 0.98,
        "formula": "C8H6ClN",
        "id": "cpd17345",
        "inchikey": "YTYIMDRWPTUAHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6-Chloroindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.07",
        "pkb": "",
        "smiles": "Clc1ccc2cc[nH]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cyperone",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Cyperone",
            "KEGG: C17090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.62,
        "deltagerr": 3.43,
        "formula": "C15H22O2",
        "id": "cpd17346",
        "inchikey": "JJQLZXVYTGKGNA-QTWGFKIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "alpha-Cyperone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:19.84",
        "pkb": "1:11:-4.85;1:17:-0.68",
        "smiles": "C=C(C)[C@H]1CC2=C(C)C(=O)CC[C@@]2(C)CC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Sanshool",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Sanshool",
            "KEGG: C17091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 299.36,
        "deltagerr": 1.68,
        "formula": "C16H25NO",
        "id": "cpd17347",
        "inchikey": "SBXYHCVXUCYYJT-UEOYEZOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "alpha-Sanshool",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.37",
        "pkb": "1:14:-0.09",
        "smiles": "C/C=C/C=C/C=C\\CC/C=C/C(=O)NCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clionamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Clionamide",
            "KEGG: C17092"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 109.95,
        "deltagerr": 2.3,
        "formula": "C19H19BrN3O4",
        "id": "cpd17348",
        "inchikey": "YTHSWGAFCFXWGB-XGACYXMMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clionamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.91;1:13:13.83;1:24:8.91;1:25:14.66;1:26:11.07",
        "pkb": "1:17:7.90;1:18:-8.33;1:24:-6.01;1:25:-6.60;1:26:-6.01",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N/C=C/c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-4,6-deoxy-3,4-dehydroglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-4,6-deoxy-3,4-dehydroglucose",
            "KEGG: C17093"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -364.3,
        "deltagerr": 1.87,
        "formula": "C16H23N3O13P2",
        "id": "cpd17349",
        "inchikey": "VTWGXCJWQCTQLN-ZFQKUWSNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-3-amino-4,6-deoxy-3,4-dehydroglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.60;1:15:3.17;1:25:9.96;1:29:14.03;1:33:1.73",
        "pkb": "1:6:-5.22;1:8:5.86;1:9:-3.86;1:19:-4.25;1:29:-3.24",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)C=C(N)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Elemene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane; 2,4-diisopropenyl-1-methyl-1-vinylcyclohexane; beta-Elemene; beta-elemene; elemene",
            "AraCyc: CPD-8232",
            "CornCyc: CPD-8232",
            "KEGG: C17094",
            "MaizeCyc: CPD-8232",
            "MetaCyc: CPD-8232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 310.06,
        "deltagerr": 2.3,
        "formula": "C15H24",
        "id": "cpd17350",
        "inchikey": "OPFTUNCRGUEPRZ-QLFBSQMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-Elemene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caulerpin",
        "abstract_compound": null,
        "aliases": [
            "Name: Caulerpin",
            "KEGG: C17097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 153.26,
        "deltagerr": 4.69,
        "formula": "C24H18N2O4",
        "id": "cpd17351",
        "inchikey": "PVWALMHWUOWPPA-HCOJNGAVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Caulerpin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.84;1:14:13.44",
        "pkb": "1:26:-6.66;1:28:-7.26",
        "smiles": "COC(=O)/C1=C/c2c([nH]c3ccccc23)/C(C(=O)OC)=C\\c2c1[nH]c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lanosol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dibromo-4,5-dihydroxybenzyl alcohol; Lanosol",
            "KEGG: C17098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.22,
        "deltagerr": 2.37,
        "formula": "C7H6Br2O3",
        "id": "cpd17352",
        "inchikey": "GKZCMEUEEFOXIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lanosol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.52;1:11:11.27;1:12:15.06",
        "pkb": "1:10:-7.35;1:11:-6.94;1:12:-2.95",
        "smiles": "OCc1cc(O)c(O)c(Br)c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aeroplysinin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Aeroplysinin 1",
            "KEGG: C17099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9Br2NO3",
        "id": "cpd17353",
        "inchikey": "BGYNLOSBKBOJJD-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aeroplysinin 1",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.25;1:12:13.68",
        "pkb": "1:7:-3.91;1:9:-4.87;1:12:-3.82",
        "smiles": "COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thelepin",
        "abstract_compound": null,
        "aliases": [
            "Name: Thelepin",
            "KEGG: C17100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H9Br3O3",
        "id": "cpd17354",
        "inchikey": "LNKWAVLAOSVMOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Thelepin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.94",
        "pkb": "1:7:-4.96;1:15:-9.88;1:20:-2.82",
        "smiles": "O=C1C(Br)=CC2(C=C1Br)Cc1cc(CO)cc(Br)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dinitroguaiacol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dinitroguaiacol",
            "KEGG: C17101"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N2O6",
        "id": "cpd17355",
        "inchikey": "BWXKGZVAOLOFJU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3,5-Dinitroguaiacol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:6.94",
        "pkb": "1:7:-5.38;1:10:-5.08",
        "smiles": "COc1c([O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cartilagineal",
        "abstract_compound": null,
        "aliases": [
            "Name: Cartilagineal",
            "KEGG: C17102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.69,
        "deltagerr": 1.82,
        "formula": "C10H11Cl3O",
        "id": "cpd17356",
        "inchikey": "VUMGFDOJOXNAHX-DVBIZMGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cartilagineal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-5.40",
        "smiles": "C=CC(C)(Cl)C(Cl)/C=C/C(C=O)=C\\Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Costatol",
        "abstract_compound": null,
        "aliases": [
            "Name: Costatol",
            "KEGG: C17103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14BrCl3O",
        "id": "cpd17357",
        "inchikey": "SQYDBYIHOGYNDJ-PCKXRWOGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Costatol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.73",
        "pkb": "1:15:-3.35",
        "smiles": "C/C(=C/Cl)[C@H](Cl)C/C(Cl)=C(/C)[C@H](O)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Costatone",
        "abstract_compound": null,
        "aliases": [
            "Name: Costatone",
            "KEGG: C17104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12Br2Cl2O2",
        "id": "cpd17358",
        "inchikey": "CVIPXLIMSIYMFK-BJLGHUSZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Costatone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:10.04",
        "pkb": "1:6:-4.43;1:13:-4.97",
        "smiles": "CC1=C(Cl)C[C@@H](/C(C)=C\\Cl)O[C@@]1(O)C(Br)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plocamene D",
        "abstract_compound": null,
        "aliases": [
            "Name: Plocamene D",
            "KEGG: C17105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.65,
        "deltagerr": 2.18,
        "formula": "C10H13Cl3",
        "id": "cpd17359",
        "inchikey": "UIGKAXNXTQIYIW-FPSIUDEGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Plocamene D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C[C@](C)(/C=C/Cl)[C@H](Cl)C[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mertensene",
        "abstract_compound": null,
        "aliases": [
            "Name: Mertensene",
            "KEGG: C17106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14BrCl3",
        "id": "cpd17360",
        "inchikey": "RUGBKCUWZCCZDR-QWDTXXANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mertensene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[C@]1(Cl)C[C@@](C)(/C=C/Cl)[C@H](Br)C[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Violacene",
        "abstract_compound": null,
        "aliases": [
            "Name: Violacene",
            "KEGG: C17107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13BrCl4",
        "id": "cpd17361",
        "inchikey": "UJTXKWHTNURSMJ-VTLUXTFQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Violacene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[C@]1(/C=C/Cl)C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plocamene E",
        "abstract_compound": null,
        "aliases": [
            "Name: Plocamene E",
            "KEGG: C17108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.27,
        "deltagerr": 2.7,
        "formula": "C10H13Cl3",
        "id": "cpd17362",
        "inchikey": "VBPRIDXMLSACHK-DXQGWMINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Plocamene E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C[C@@](C)(Cl)[C@@H](Cl)C[C@H]1/C=C/Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plocamene C",
        "abstract_compound": null,
        "aliases": [
            "Name: Plocamene C",
            "KEGG: C17109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14BrCl3",
        "id": "cpd17363",
        "inchikey": "BUKVVQOGNPNDJN-YEBTWRFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Plocamene C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[C@@]1(Cl)C[C@@](C)(Br)[C@H](/C=C/Cl)C[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plocamene B",
        "abstract_compound": null,
        "aliases": [
            "Name: Plocamene B",
            "KEGG: C17110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.39,
        "deltagerr": 1.79,
        "formula": "C10H13Cl3",
        "id": "cpd17364",
        "inchikey": "LAOVFJOKZZYETK-FCVPOFOPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Plocamene B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/Cl)C[C@H](Cl)[C@](C)(Cl)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caespitol",
        "abstract_compound": null,
        "aliases": [
            "Name: Caespitol",
            "KEGG: C17111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25Br2ClO2",
        "id": "cpd17365",
        "inchikey": "ZAULPZAMCNCFDT-SYPGZIFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Caespitol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.95",
        "pkb": "1:6:-4.23;1:15:-3.26",
        "smiles": "CC1(C)O[C@](C)([C@H]2CC[C@](C)(Cl)[C@@H](Br)C2)[C@H](O)C[C@H]1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isocaespitol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isocaespitol",
            "KEGG: C17112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25Br2ClO2",
        "id": "cpd17366",
        "inchikey": "OVZBIWJSECOXAT-RWBGOSSDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isocaespitol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.95",
        "pkb": "1:6:-4.23;1:15:-3.26",
        "smiles": "CC1(C)O[C@](C)([C@H]2CC[C@@](C)(Br)[C@H](Cl)C2)[C@H](O)C[C@H]1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furocaespitane",
        "abstract_compound": null,
        "aliases": [
            "Name: Furocaespitane",
            "KEGG: C17113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16BrClO",
        "id": "cpd17367",
        "inchikey": "PIJSECHHFPTCLU-DLOVCJGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Furocaespitane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-2.73",
        "smiles": "Cc1occc1[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Gurjunene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Gurjunene; beta-gurjunene",
            "KEGG: C17120",
            "MetaCyc: CPD-8753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.23,
        "deltagerr": 4.34,
        "formula": "C15H24",
        "id": "cpd17368",
        "inchikey": "IRCZVRWQUNZGSH-DKTYCGPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-Gurjunene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H]2[C@H](C)CC[C@@H]3[C@H]([C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epi-Friedelanol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Friedelinol; epi-Friedelanol",
            "KEGG: C17123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.52,
        "deltagerr": 15.6,
        "formula": "C30H52O",
        "id": "cpd17369",
        "inchikey": "XCDQFROEGGNAER-PFOIMGGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "epi-Friedelanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.22",
        "pkb": "1:31:-0.96",
        "smiles": "C[C@H]1[C@@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Eudesmol",
        "abstract_compound": null,
        "aliases": [
            "Name: Machilol; Selinenol; Uncineol; gamma-Eudesmol",
            "KEGG: C17124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.55,
        "deltagerr": 3.56,
        "formula": "C15H26O",
        "id": "cpd17370",
        "inchikey": "WMOPMQRJLLIEJV-IUODEOHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Machilol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.35",
        "pkb": "1:15:-0.90",
        "smiles": "CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Isomenthone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Isomenthone; l-Isomenthone",
            "KEGG: C17125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.75,
        "deltagerr": 0.98,
        "formula": "C10H18O",
        "id": "cpd17371",
        "inchikey": "NFLGAXVYCFJBMK-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "l-Isomenthone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.42",
        "smiles": "CC(C)[C@@H]1CC[C@H](C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neobyakangelicol",
        "abstract_compound": null,
        "aliases": [
            "Name: Neobyakangelicol",
            "KEGG: C17126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.03,
        "deltagerr": 3.23,
        "formula": "C17H16O6",
        "id": "cpd17372",
        "inchikey": "UBAMGTKSOKGECF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Neobyakangelicol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.84",
        "pkb": "1:13:-2.87;1:14:-4.73;1:16:-7.06;1:17:-5.34;1:21:-3.31",
        "smiles": "C=C(C)C(O)COc1c2occc2c(OC)c2ccc(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-2,6-dideoxy-L-threo-hexos-3-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-2,6-dideoxy-L-threo-hexos-3-ulose; dTDP-3-oxo-2,6-dideoxy-L-galactose",
            "KEGG: C17138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24N2O14P2",
        "id": "cpd17373",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-3-oxo-2,6-dideoxy-L-galactose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3,4-dioxo-2,6-dideoxy-L-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3,4-didehydro-2,6-dideoxy-beta-L-glucose; dTDP-3,4-dioxo-2,6-dideoxy-L-glucose",
            "KEGG: C17139",
            "MetaCyc: CPD-19290"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -431.4,
        "deltagerr": 1.79,
        "formula": "C16H20N2O14P2",
        "id": "cpd17374",
        "inchikey": "FHKRUUVTZNTHKJ-MAMCYAMTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-3,4-dioxo-2,6-dideoxy-L-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.74;1:27:16.80",
        "pkb": "1:3:-4.05;1:13:-3.24;1:28:-4.66",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CC(=O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tribuloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Tribuloside; kaempferol 3-O-(6\"-O-p-coumaroyl)-glucoside; tiliroside",
            "KEGG: C17140",
            "MetaCyc: CPD-14976"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -318.53,
        "deltagerr": 3.91,
        "formula": "C30H25O13",
        "id": "cpd17375",
        "inchikey": "DVGGLGXQSFURLP-VWMSDXGPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Tribuloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:8.59;1:24:6.37;1:25:7.86;1:28:14.74;1:29:12.20;1:30:13.21;1:43:9.47",
        "pkb": "1:6:-4.40;1:23:-6.41;1:24:-7.70;1:25:-6.40;1:28:-3.68;1:29:-3.95;1:30:-3.65;1:43:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Heparan sulfate]-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Heparan sulfate]-glucosamine",
            "KEGG: C17141"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H35N2O33R2S4",
        "id": "cpd17376",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "[Heparan sulfate]-glucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Heparan sulfate]-N-sulfoglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Heparan sulfate]-N-sulfoglucosamine",
            "KEGG: C17142"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H33N2O36R2S5",
        "id": "cpd17377",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "[Heparan sulfate]-N-sulfoglucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Octanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Octanol",
            "KEGG: C17144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.78,
        "deltagerr": 0.59,
        "formula": "C8H18O",
        "id": "cpd17378",
        "inchikey": "NMRPBPVERJPACX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Octanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.25",
        "pkb": "1:9:-1.38",
        "smiles": "CCCCCC(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Octanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Octanone",
            "KEGG: C17145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.97,
        "deltagerr": 0.58,
        "formula": "C8H16O",
        "id": "cpd17379",
        "inchikey": "RHLVCLIPMVJYKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Octanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.34",
        "smiles": "CCCCCC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Guanidino-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Guanidino-1-butanol",
            "KEGG: C17146"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 114.47,
        "deltagerr": 1.36,
        "formula": "C5H14N3O",
        "id": "cpd17380",
        "inchikey": "FULLTSYFDLSFSF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-Guanidino-1-butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.97",
        "pkb": "1:2:-0.92;1:7:-2.37;1:9:12.57",
        "smiles": "NC(=[NH2+])NCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neochlorogenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Neochlorogenate; Neochlorogenic acid; trans-Neochlorogenic acid",
            "KEGG: C17147"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -282.98,
        "deltagerr": 1.72,
        "formula": "C16H17O9",
        "id": "cpd17381",
        "inchikey": "CWVRJTMFETXNAD-NXLLHMKUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Neochlorogenate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.15;1:19:15.05;1:20:13.84;1:22:3.33;1:24:9.21;1:25:12.47",
        "pkb": "1:11:-6.82;1:18:-3.59;1:19:-3.23;1:20:-4.02;1:24:-6.30;1:25:-6.28",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleanolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-Hydroxyolean-12-en-28-oic acid; 3beta-Hydroxyolean-12-en-28-oic acid; 3beta-hydroxyolean-12-en-28-oate; 3beta-hydroxyolean-12-en-28-oic acid; Astrantiagenin C; Caryophyllin; Oleanolic acid; caryophyllin; oleanic acid; oleanolate; oleanolic acid; oleonolic acid",
            "ChlamyCyc: CPD-9459",
            "KEGG: C17148",
            "MetaCyc: CPD-9459",
            "PlantCyc: CPD-9459"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.77,
        "deltagerr": 12.68,
        "formula": "C30H47O3",
        "id": "cpd17382",
        "inchikey": "MIJYXULNPSFWEK-GTOFXWBISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Caryophyllin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:4.74;1:31:19.49",
        "pkb": "1:31:-0.84",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plakortic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Plakortic acid",
            "KEGG: C17158"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 185.66,
        "deltagerr": 1.98,
        "formula": "C17H29O4",
        "id": "cpd17383",
        "inchikey": "ZCLJFHUIADAYRQ-CMDGGOBGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Plakortic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.47",
        "pkb": "1:1:-4.84;1:6:-7.05",
        "smiles": "CC/C=C/C(CC)CC1(C)CC(CC)C(CC(=O)[O-])OO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halistanol sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Halistanol sulfate",
            "KEGG: C17159"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -428.79,
        "deltagerr": 7.44,
        "formula": "C29H49O12S3",
        "id": "cpd17384",
        "inchikey": "UYXOPBYFUWYADH-APJFPIMXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Halistanol sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:-2.43;1:28:-1.91;1:32:-1.38",
        "pkb": "",
        "smiles": "C[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fistularin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Fistularin 1",
            "KEGG: C17160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H21Br4N3O8",
        "id": "cpd17385",
        "inchikey": "WZKUTASMIUOUPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Fistularin 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.63;1:16:12.08;1:24:14.03;1:34:11.51",
        "pkb": "1:9:-3.36;1:11:-3.94;1:13:-4.80;1:20:-5.39;1:23:-1.37;1:24:-3.21",
        "smiles": "COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCC(O)COc1c(Br)cc(C3CNC(=O)O3)cc1Br)=NO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fistularin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Fistularin 2",
            "KEGG: C17161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H21Br4N3O8",
        "id": "cpd17386",
        "inchikey": "WKUSHGVKGFQCSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Fistularin 2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.61;1:16:12.06;1:22:13.94;1:34:11.52",
        "pkb": "1:9:-1.48;1:11:-3.94;1:13:-5.29;1:21:-4.70;1:22:-3.25;1:30:-9.80",
        "smiles": "COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCC(O)c1cc(Br)c(OCC3CNC(=O)O3)c(Br)c1)=NO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aerophobin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Aerophobin 1",
            "KEGG: C17162"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17Br2N4O4",
        "id": "cpd17387",
        "inchikey": "MDUQIEXQKMPARD-DZGCQCFKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aerophobin 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.27;1:17:14.33;1:25:13.02",
        "pkb": "1:9:-1.12;1:11:-3.94;1:13:-5.04;1:20:-9.47;1:23:6.75",
        "smiles": "COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH+]c[nH]1)=NO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aerophobin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Aerophobin 2",
            "KEGG: C17163"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20Br2N5O4",
        "id": "cpd17388",
        "inchikey": "ZSZRBAQVYFYMTR-XJKSGUPXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aerophobin 2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.35;1:17:14.51;1:26:13.48",
        "pkb": "1:8:-1.03;1:11:-3.94;1:13:-4.94;1:21:-9.30;1:24:9.11;1:27:-5.81",
        "smiles": "COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1c[nH+]c(N)[nH]1)=NO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sceptrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sceptrin",
            "KEGG: C17166"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26Br2N10O2",
        "id": "cpd17389",
        "inchikey": "YPZNLFZLPZWWAD-GWIYSAMLSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sceptrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.05;1:14:13.57;1:27:14.09;1:34:14.62",
        "pkb": "1:11:9.37;1:12:8.76;1:17:-5.45;1:18:-6.05",
        "smiles": "Nc1[nH]c([C@@H]2[C@@H](c3c[nH+]c(N)[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eudistomin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Eudistomin C",
            "KEGG: C17167"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 26.36,
        "deltagerr": 3.36,
        "formula": "C14H17BrN3O2S",
        "id": "cpd17390",
        "inchikey": "XHYJPORPMFTSBP-YGRLFVJLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Eudistomin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:17.06;1:21:7.65",
        "pkb": "1:14:-3.58;1:15:-4.59;1:20:8.83;1:21:-6.71",
        "smiles": "[NH3+][C@@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eudistomin H",
        "abstract_compound": null,
        "aliases": [
            "Name: Eudistomin H",
            "KEGG: C17168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 231.26,
        "deltagerr": 2.4,
        "formula": "C15H12BrN3",
        "id": "cpd17391",
        "inchikey": "BJVWSKGRRKQZGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Eudistomin H",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.63",
        "pkb": "1:11:3.53;1:15:1.17",
        "smiles": "Brc1ccc2[nH]c3c(C4=NCCC4)nccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eudistomin N",
        "abstract_compound": null,
        "aliases": [
            "Name: Eudistomin N",
            "KEGG: C17169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.54,
        "deltagerr": 2.21,
        "formula": "C11H7BrN2",
        "id": "cpd17392",
        "inchikey": "DNUXGDOJLQYUTO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Eudistomin N",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.14",
        "pkb": "1:11:5.28",
        "smiles": "Brc1ccc2[nH]c3cnccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Palmitoylprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein S-palmitoyl-L-cysteine; S-Palmitoylprotein",
            "KEGG: C17202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H36N2O3R2S",
        "id": "cpd17393",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "S-Palmitoylprotein",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.71;1:5:13.36",
        "pkb": "1:6:-7.64;1:10:1.92;1:28:-6.08",
        "smiles": "*NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxyl-tryptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxyl-tryptamine; N-hydroxyl-tryptamine",
            "AraCyc: N-HYDROXYL-TRYPTAMINE",
            "BrachyCyc: N-HYDROXYL-TRYPTAMINE",
            "CornCyc: N-HYDROXYL-TRYPTAMINE",
            "KEGG: C17203",
            "MetaCyc: N-HYDROXYL-TRYPTAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.89,
        "deltagerr": 1.65,
        "formula": "C10H12N2O",
        "id": "cpd17394",
        "inchikey": "SNIXRMIHFOIVBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Hydroxyl-tryptamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.32;1:13:16.07",
        "pkb": "1:12:4.83;1:13:-2.32",
        "smiles": "ONCCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole-3-acetaldoxime N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: IAOx N-oxide; Indole-3-acetaldoxime N-oxide",
            "KEGG: C17204"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9N2O2",
        "id": "cpd17395",
        "inchikey": "NQEXWLFOCGZKAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "IAOx N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.19;1:13:4.15",
        "pkb": "1:13:-7.55",
        "smiles": "[O-][N+]([O-])=CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-O-Sulfolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-(sulfonatooxy)propanoate; (2R)-2-(sulfooxy)propanoic acid; (R)-2-O-Sulfolactate; (R)-2-O-sulfolactate; (R)-2-O-sulfonatolactate",
            "KEGG: C17205",
            "MetaCyc: CPD-11798"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -237.67,
        "deltagerr": 0.73,
        "formula": "C3H4O6S",
        "id": "cpd17396",
        "inchikey": "CSRZVBCXQYEYKY-UWTATZPHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(R)-2-O-Sulfolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.76;1:8:-2.23",
        "pkb": "",
        "smiles": "C[C@@H](OS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uracil 5-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Formyluracil; Uracil 5-carbaldehyde",
            "KEGG: C17206",
            "TS_Athaliana: met383_c; met383_g; met383_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.88,
        "deltagerr": 0.85,
        "formula": "C5H4N2O3",
        "id": "cpd17397",
        "inchikey": "OHAMXGZMZZWRCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5-Formyluracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.27;1:3:13.17",
        "pkb": "1:7:-6.47",
        "smiles": "O=Cc1c[nH]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-beta-D-Mannooligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-beta-D-Mannooligosaccharide",
            "KEGG: C17207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O6",
        "id": "cpd17398",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1,4-beta-D-Mannooligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-scyllo-inosose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,5-tetrahydroxycyclohexanone; 2-Deoxy-L-scyllo-inosose; 2-Deoxy-scyllo-inosose; 2-Deoxyinosose; 2-deoxy-L-scyllo-inosose; 2-deoxy-scyllo-inosose",
            "KEGG: C17209",
            "MetaCyc: CPD-14120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.89,
        "deltagerr": 1.64,
        "formula": "C6H10O5",
        "id": "cpd17399",
        "inchikey": "GZYCZKBRQBKGJW-FSZQNWAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Deoxyinosose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.52;1:7:12.19;1:9:13.19;1:10:14.38;1:11:15.31",
        "pkb": "1:7:-3.96;1:8:-8.05;1:9:-3.62;1:10:-3.68;1:11:-3.26",
        "smiles": "O=C1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2'-Methylthio)ethylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2'-Methylthio)ethylmalate; 2-(2'-Methylthio)ethylmalic acid; 2-(2'-methylthio)ethylmalic-acid; 2-[(2'-methylsulfanyl)ethyl]malate; 2-[(2'-methylthio)ethyl]malate; 2-[(2'-methylthio)ethyl]malic-acid",
            "AraCyc: 2-2-METHYLTHIOETHYLMALIC-ACID",
            "KEGG: C17210",
            "MetaCyc: 2-2-METHYLTHIOETHYLMALIC-ACID",
            "PlantCyc: 2-2-METHYLTHIOETHYLMALIC-ACID",
            "RiceCyc: 2-2-METHYLTHIOETHYLMALIC-ACID"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -92.07,
        "deltagerr": 1.03,
        "formula": "C7H10O5S",
        "id": "cpd17400",
        "inchikey": "FZNWJRXTACKOPU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-(2'-Methylthio)ethylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:5.52;1:11:13.88;1:13:3.60",
        "pkb": "1:11:-4.08",
        "smiles": "CSCCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-5-methylthiopentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-5-methylthiopentanoic acid; 2-oxo-5-methylthiopentanoate; 2-oxo-5-methylthiopentanoic-acid; 5-(Methylthio)-2-oxo-pentanoic acid; 5-(methylsulfanyl)-2-oxopentanoate; 5-(methylthio)-2-oxopentanoate; 5-(methylthio)-2-oxopentanoic-acid; 5-methylthio-2-oxopentanoate",
            "AraCyc: 2-OXO-5-METHYLTHIOPENTANOIC-ACID",
            "CornCyc: 2-OXO-5-METHYLTHIOPENTANOIC-ACID",
            "KEGG: C17211",
            "MetaCyc: 2-OXO-5-METHYLTHIOPENTANOIC-ACID",
            "PlantCyc: 2-OXO-5-METHYLTHIOPENTANOIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -13.38,
        "deltagerr": 1.02,
        "formula": "C6H9O3S",
        "id": "cpd17401",
        "inchikey": "MPJMAJLPWRBNBU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Oxo-5-methylthiopentanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.44",
        "pkb": "1:8:-9.66",
        "smiles": "CSCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2'-Methylthio)ethylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2'-Methylthio)ethylmalate; 3-(2'-Methylthio)ethylmalic acid; 3-(2'-methylthio)ethylmalic-acid; 3-[(2'-methylsulfanyl)ethyl]malate; 3-[(2'-methylsulfanyl)ethyl]malic acid",
            "AraCyc: 3-2-METHYLTHIOETHYLMALIC-ACID",
            "KEGG: C17212",
            "MetaCyc: 3-2-METHYLTHIOETHYLMALIC-ACID",
            "PlantCyc: 3-2-METHYLTHIOETHYLMALIC-ACID",
            "RiceCyc: 3-2-METHYLTHIOETHYLMALIC-ACID"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -90.51,
        "deltagerr": 1.02,
        "formula": "C7H10O5S",
        "id": "cpd17402",
        "inchikey": "UZRMQJKPFRLIDG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-(2'-Methylthio)ethylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.65;1:12:5.47;1:13:14.05",
        "pkb": "1:13:-4.01",
        "smiles": "CSCCC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-5-(methylsulfanyl)pentanoate; Homomethionine; L-homomethionine; homomethionine",
            "AraCyc: HOMOMETHIONINE",
            "BrachyCyc: HOMOMETHIONINE",
            "CornCyc: HOMOMETHIONINE",
            "KEGG: C17213",
            "MetaCyc: HOMOMETHIONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.63,
        "deltagerr": 0.95,
        "formula": "C6H13NO2S",
        "id": "cpd17403",
        "inchikey": "SFSJZXMDTNDWIX-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Homomethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.61",
        "pkb": "1:7:9.53",
        "smiles": "CSCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3'-Methylthio)propylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3'-Methylthio)propylmalate; 2-(3'-Methylthio)propylmalic acid; 2-(3'-methylthio)propylmalate; 2-(3'-methylthio)propylmalic acid; 2-[(3'-methylsulfanyl)propyl]malate; 2-[(3'-methylthio)propyl]malate; 2-[(3'-methylthio)propyl]malic acid",
            "AraCyc: CPDQT-31",
            "CornCyc: CPDQT-31",
            "KEGG: C17214",
            "MetaCyc: CPDQT-31",
            "PlantCyc: CPDQT-31"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -70.92,
        "deltagerr": 1.04,
        "formula": "C8H12O5S",
        "id": "cpd17404",
        "inchikey": "WLOKFRZXOVZGIN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-(3'-Methylthio)propylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.61;1:13:3.70;1:14:13.91",
        "pkb": "1:14:-4.07",
        "smiles": "CSCCCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3'-Methylthio)propylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3'-Methylthio)propylmalate; 3-(3'-Methylthio)propylmalic acid; 3-(3'-methylthio)propylmalate; 3-(3'-methylthio)propylmalic acid; 3-[(3'-methylsulfanyl)propyl]malate; 3-[(3'-methylthio)propyl]malate; 3-[(3'-methylthio)propyl]malic acid",
            "AraCyc: CPDQT-36",
            "CornCyc: CPDQT-36",
            "KEGG: C17215",
            "MetaCyc: CPDQT-36",
            "PlantCyc: CPDQT-36"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -69.35,
        "deltagerr": 1.03,
        "formula": "C8H12O5S",
        "id": "cpd17405",
        "inchikey": "SQXVIIOPMYSNCP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-(3'-Methylthio)propylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.05;1:10:3.75;1:14:5.57",
        "pkb": "1:9:-4.01",
        "smiles": "CSCCCC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-6-methylthiohexanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-6-methylthiohexanoic acid; 2-oxo-6-methylthiohexanoate; 2-oxo-6-methylthiohexanoic acid; 6-(Methylthio)-2-oxo-hexanoic acid; 6-(methylsulfanyl)-2-oxohexanoate; 6-(methylthio)-2-oxohexanoate; 6-(methylthio)-2-oxohexanoic acid",
            "AraCyc: CPDQT-27",
            "CornCyc: CPDQT-27",
            "KEGG: C17216",
            "MetaCyc: CPDQT-27",
            "PlantCyc: CPDQT-27"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.78,
        "deltagerr": 1.04,
        "formula": "C7H11O3S",
        "id": "cpd17406",
        "inchikey": "GRUGZHAOXOPASC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Oxo-6-methylthiohexanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.54",
        "pkb": "1:10:-9.66",
        "smiles": "CSCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-6-(methylsulfanyl)hexanoic acid; 6-(methylsulfanyl)norleucine; Dihomomethionine; L-dihomomethionine; dihomomethionine",
            "AraCyc: CPDQT-340",
            "CornCyc: CPDQT-340",
            "KEGG: C17217",
            "MetaCyc: CPDQT-340",
            "PlantCyc: CPDQT-340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.78,
        "deltagerr": 0.97,
        "formula": "C7H15NO2S",
        "id": "cpd17407",
        "inchikey": "FBWIRBFZWNIGJC-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dihomomethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.68",
        "pkb": "1:11:9.53",
        "smiles": "CSCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4'-Methylthio)butylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4'-Methylthio)butylmalate; 2-(4'-Methylthio)butylmalic acid; 2-(4'-methylthio)butylmalate; 2-(4'-methylthio)butylmalic acid; 2-[(4'-methylsulfanyl)butyl]malate; 2-[(4'-methylthio)butyl]malate; 2-[(4'-methylthio)butyl]malic acid",
            "AraCyc: CPDQT-32",
            "CornCyc: CPDQT-32",
            "KEGG: C17218",
            "MetaCyc: CPDQT-32",
            "PlantCyc: CPDQT-32"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -49.76,
        "deltagerr": 1.06,
        "formula": "C9H14O5S",
        "id": "cpd17408",
        "inchikey": "MHYITDUVXNMMNZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-(4'-Methylthio)butylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:5.69;1:14:3.79;1:15:13.91",
        "pkb": "1:15:-4.07",
        "smiles": "CSCCCCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4'-Methylthio)butylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4'-Methylthio)butylmalate; 3-(4'-Methylthio)butylmalic acid; 3-(4'-methylthio)butylmalate; 3-(4'-methylthio)butylmalic acid; 3-[(4'-methylsulfanyl)butyl]malate; 3-[(4'-methylthio)butyl]malate; 3-[(4'-methylthio)butyl]malic acid",
            "AraCyc: CPDQT-37",
            "CornCyc: CPDQT-37",
            "KEGG: C17219",
            "MetaCyc: CPDQT-37",
            "PlantCyc: CPDQT-37"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -48.2,
        "deltagerr": 1.06,
        "formula": "C9H14O5S",
        "id": "cpd17409",
        "inchikey": "ZIZLDVKLMYVMNX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-(4'-Methylthio)butylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.05;1:11:3.83;1:15:5.65",
        "pkb": "1:8:-4.01",
        "smiles": "CSCCCCC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-7-methylthioheptanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-7-methylthioheptanoic acid; 2-oxo-7-methylthioheptanoate; 2-oxo-7-methylthioheptanoic acid; 7-(Methylthio)-2-oxo-heptanoic acid; 7-(methylsulfanyl)-2-oxoheptanoate; 7-(methylthio)-2-oxoheptanoate; 7-(methylthio)-2-oxoheptanoic acid",
            "AraCyc: CPDQT-28",
            "DF_Athaliana: CPDQT-28",
            "KEGG: C17220",
            "MetaCyc: CPDQT-28",
            "PlantCyc: CPDQT-28"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 28.94,
        "deltagerr": 1.07,
        "formula": "C8H13O3S",
        "id": "cpd17410",
        "inchikey": "TWAIOPPFLZEXCO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Oxo-7-methylthioheptanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.63",
        "pkb": "1:11:-9.66",
        "smiles": "CSCCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trihomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-7-(methylsulfanyl)heptanoic acid; L-trihomomethionine; Trihomomethionine; trihomomethionine",
            "AraCyc: CPDQT-404",
            "KEGG: C17221",
            "MetaCyc: CPDQT-404",
            "PlantCyc: CPDQT-404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.94,
        "deltagerr": 1.0,
        "formula": "C8H17NO2S",
        "id": "cpd17411",
        "inchikey": "UKDJCWUSWYBRDM-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Trihomomethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.73",
        "pkb": "1:11:9.53",
        "smiles": "CSCCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(5'-Methylthio)pentylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(5'-Methylthio)pentylmalate; 2-(5'-Methylthio)pentylmalic acid; 2-(5'-methylthio)pentylmalate; 2-(5'-methylthio)pentylmalic acid; 2-[(5'-methylsulfanyl)pentyl]malate; 2-[(5'-methylthio)pentyl]malate; 2-[(5'-methylthio)pentyl]malic acid",
            "AraCyc: CPDQT-33",
            "CornCyc: CPDQT-33",
            "KEGG: C17222",
            "MetaCyc: CPDQT-33",
            "PlantCyc: CPDQT-33"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -28.6,
        "deltagerr": 1.09,
        "formula": "C10H16O5S",
        "id": "cpd17412",
        "inchikey": "OKIIWFXZWJTTLY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-(5'-Methylthio)pentylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.55;1:14:3.86;1:16:13.91",
        "pkb": "1:16:-4.07",
        "smiles": "CSCCCCCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(5'-Methylthio)pentylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(5'-Methylthio)pentylmalate; 3-(5'-Methylthio)pentylmalic acid; 3-(5'-methylthio)pentylmalate; 3-(5'-methylthio)pentylmalic acid; 3-[(5'-methylsulfanyl)pentyl]malate; 3-[(5'-methylthio)pentyl]malate; 3-[(5'-methylthio)pentyl]malic acid",
            "AraCyc: CPDQT-38",
            "CornCyc: CPDQT-38",
            "KEGG: C17223",
            "MetaCyc: CPDQT-38",
            "PlantCyc: CPDQT-38"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -27.04,
        "deltagerr": 1.09,
        "formula": "C10H16O5S",
        "id": "cpd17413",
        "inchikey": "YBISUHXEJDGADQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-(5'-Methylthio)pentylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.05;1:12:3.70;1:15:5.71",
        "pkb": "1:8:-4.01",
        "smiles": "CSCCCCCC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-8-methylthiooctanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-8-methylthiooctanoic acid; 2-oxo-8-methylthiooctanoate; 2-oxo-8-methylthiooctanoic acid; 8-(methylsulfanyl)-2-oxooctanoate; 8-(methylthio)-2-oxooctanoate; 8-(methylthio)-2-oxooctanoic acid; 8-Methylthio-2-octanoic acid",
            "AraCyc: CPDQT-29",
            "DF_Athaliana: CPDQT-29",
            "KEGG: C17224",
            "MetaCyc: CPDQT-29",
            "PlantCyc: CPDQT-29"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 50.1,
        "deltagerr": 1.11,
        "formula": "C9H15O3S",
        "id": "cpd17414",
        "inchikey": "QDZNKMGEHAHOTA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "8-Methylthio-2-octanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.44",
        "pkb": "1:12:-9.66",
        "smiles": "CSCCCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-8-(methylsulfanyl)octanoic acid; L-tetrahomomethionine; Tetrahomomethionine; tetrahomomethionine",
            "AraCyc: CPDQT-349",
            "KEGG: C17225",
            "MetaCyc: CPDQT-349",
            "PlantCyc: CPDQT-349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.1,
        "deltagerr": 1.04,
        "formula": "C9H19NO2S",
        "id": "cpd17415",
        "inchikey": "NBXNZQFZGOQQPE-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Tetrahomomethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.50",
        "pkb": "1:12:9.53",
        "smiles": "CSCCCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(6'-Methylthio)hexylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(6'-Methylthio)hexylmalate; 2-(6'-Methylthio)hexylmalic acid; 2-(6'-methylthio)hexylmalate; 2-(6'-methylthio)hexylmalic acid; 2-[(6'-methylsulfanyl)hexyl]malate; 2-[(6'-methylthio)hexyl]malate; 2-[(6'-methylthio)hexyl]malic acid",
            "AraCyc: CPDQT-34",
            "CornCyc: CPDQT-34",
            "KEGG: C17226",
            "MetaCyc: CPDQT-34",
            "PlantCyc: CPDQT-34"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -7.44,
        "deltagerr": 1.13,
        "formula": "C11H18O5S",
        "id": "cpd17416",
        "inchikey": "FEKMFSGDBKSRNR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-(6'-Methylthio)hexylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.69;1:16:3.74;1:17:13.91",
        "pkb": "1:17:-4.07",
        "smiles": "CSCCCCCCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(6'-Methylthio)hexylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(6'-Methylthio)hexylmalate; 3-(6'-Methylthio)hexylmalic acid; 3-(6'-methylthio)hexylmalate; 3-(6'-methylthio)hexylmalic acid; 3-[(6'-methylsulfanyl)hexyl]malate; 3-[(6'-methylthio)hexyl]malate; 3-[(6'-methylthio)hexyl]malic acid",
            "AraCyc: CPDQT-39",
            "CornCyc: CPDQT-39",
            "KEGG: C17227",
            "MetaCyc: CPDQT-39",
            "PlantCyc: CPDQT-39"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -5.88,
        "deltagerr": 1.13,
        "formula": "C11H18O5S",
        "id": "cpd17417",
        "inchikey": "LQQZHLHCFSCJCU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-(6'-Methylthio)hexylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.05;1:13:3.84;1:17:5.58",
        "pkb": "1:8:-4.01",
        "smiles": "CSCCCCCCC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-9-methylthiononanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-9-methylthiononanoic acid; 2-oxo-9-methylthiononanoate; 2-oxo-9-methylthiononanoic acid; 9-(methylsulfanyl)-2-oxononanoate; 9-(methylthio)-2-oxononanoate; 9-(methylthio)-2-oxononanoic acid; 9-Methylthio-2-nonanoic acid",
            "AraCyc: CPDQT-30",
            "DF_Athaliana: CPDQT-30",
            "KEGG: C17228",
            "MetaCyc: CPDQT-30",
            "PlantCyc: CPDQT-30"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 71.26,
        "deltagerr": 1.15,
        "formula": "C10H17O3S",
        "id": "cpd17418",
        "inchikey": "MJGXIOUQXYXGLP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "9-Methylthio-2-nonanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.62",
        "pkb": "1:13:-9.66",
        "smiles": "CSCCCCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentahomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-pentahomomethionine; Pentahomomethionine; pentahomomethionine",
            "AraCyc: CPDQT-256",
            "KEGG: C17229",
            "MetaCyc: CPDQT-256",
            "PlantCyc: CPDQT-256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.26,
        "deltagerr": 1.08,
        "formula": "C10H21NO2S",
        "id": "cpd17419",
        "inchikey": "GYYOKOIBHIWNHE-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pentahomomethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.68",
        "pkb": "1:13:9.53",
        "smiles": "CSCCCCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(7'-Methylthio)heptylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(7'-Methylthio)heptylmalate; 2-(7'-Methylthio)heptylmalic acid; 2-(7'-methylthio)heptylmalate; 2-(7'-methylthio)heptylmalic acid; 2-[(7'-methylsulfanyl)heptyl]malate; 2-[(7'-methylthio)heptyl]malate; 2-[(7'-methylthio)heptyl]malic acid",
            "AraCyc: CPDQT-35",
            "CornCyc: CPDQT-35",
            "KEGG: C17230",
            "MetaCyc: CPDQT-35",
            "PlantCyc: CPDQT-35"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 13.72,
        "deltagerr": 1.17,
        "formula": "C12H20O5S",
        "id": "cpd17420",
        "inchikey": "PWAKELUEEHWVFQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-(7'-Methylthio)heptylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.67;1:16:3.87;1:18:13.91",
        "pkb": "1:18:-4.07",
        "smiles": "CSCCCCCCCC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(7'-Methylthio)heptylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(7'-Methylthio)heptylmalate; 3-(7'-Methylthio)heptylmalic acid; 3-(7'-methylthio)heptylmalate; 3-(7'-methylthio)heptylmalic acid; 3-[(7'-methylsulfanyl)heptyl]malate; 3-[(7'-methylthio)heptyl]malate; 3-[(7'-methylthio)heptyl]malic acid",
            "AraCyc: CPDQT-40",
            "CornCyc: CPDQT-40",
            "KEGG: C17231",
            "MetaCyc: CPDQT-40",
            "PlantCyc: CPDQT-40"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 15.28,
        "deltagerr": 1.17,
        "formula": "C12H20O5S",
        "id": "cpd17421",
        "inchikey": "SXLJFGXGVBWOOB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-(7'-Methylthio)heptylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.05;1:14:3.82;1:17:5.71",
        "pkb": "1:8:-4.01",
        "smiles": "CSCCCCCCCC(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-10-methylthiodecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-(methylsulfanyl)-2-oxodecanoate; 10-(methylthio)-2-oxo-decanoic acid; 10-(methylthio)-2-oxodecanoate; 10-Methylthio-2-decanoic acid; 2-Oxo-10-methylthiodecanoic acid; 2-oxo-10-methylthiodecanoate; 2-oxo-10-methylthiodecanoic acid",
            "AraCyc: CPDQT-41",
            "DF_Athaliana: CPDQT-41",
            "KEGG: C17232",
            "MetaCyc: CPDQT-41",
            "PlantCyc: CPDQT-41"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 92.42,
        "deltagerr": 1.2,
        "formula": "C11H19O3S",
        "id": "cpd17422",
        "inchikey": "IEZWLIJBCDCGEU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "10-Methylthio-2-decanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.60",
        "pkb": "1:14:-9.66",
        "smiles": "CSCCCCCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexahomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexahomomethionine; L-hexahomomethionine; hexahomomethionine",
            "AraCyc: CPDQT-277",
            "KEGG: C17233",
            "MetaCyc: CPDQT-277",
            "PlantCyc: CPDQT-277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.42,
        "deltagerr": 1.13,
        "formula": "C11H23NO2S",
        "id": "cpd17423",
        "inchikey": "XVGBKWQWYRNGDG-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hexahomomethionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.68",
        "pkb": "1:14:9.53",
        "smiles": "CSCCCCCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminobut-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-Aminobut-2-enoic acid; (2Z)-2-aminobut-2-enoate; (2Z)-2-aminobut-2-enoic acid; 2-Aminobut-2-enoate; 2-Ammoniobut-2-enoate",
            "KEGG: C17234",
            "MetaCyc: CPD-15056",
            "iRS1563: M_C17234_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.06,
        "deltagerr": 0.48,
        "formula": "C4H7NO2",
        "id": "cpd17424",
        "inchikey": "PAWSVPVNIXFKOS-IHWYPQMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Aminobut-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.19",
        "pkb": "1:6:8.46",
        "smiles": "C/C=C(\\[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Homophenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Homophenylalanine; L-homophenylalanine; L-hph",
            "KEGG: C17235",
            "MetaCyc: CPD-15322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.14,
        "deltagerr": 0.65,
        "formula": "C10H13NO2",
        "id": "cpd17425",
        "inchikey": "JTTHKOPSMAVJFE-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "L-Homophenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.55",
        "pkb": "1:11:9.52",
        "smiles": "[NH3+][C@@H](CCc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phenylpropionaldoxim",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phenylpropionaldoxim; 3-phenylpropionaldoxime",
            "KEGG: C17236",
            "MetaCyc: CPD-12328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.24,
        "deltagerr": 3.27,
        "formula": "C9H11NO",
        "id": "cpd17426",
        "inchikey": "WSTRHGOVAOUOJW-CSKARUKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Phenylpropionaldoxim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.02",
        "pkb": "1:10:3.19",
        "smiles": "O/N=C/CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(Phenylacetothiohydroximoyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1-(L-cystein-S-yl)-N-hydroxy-2-phenylethan-1-imine; S-(Phenylacetothiohydroximoyl)-L-cysteine; S-(phenylacetothiohydroximoyl)-L-cysteine",
            "AraCyc: CPD-7545",
            "KEGG: C17237",
            "MetaCyc: CPD-7545",
            "PlantCyc: CPD-7545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.36,
        "deltagerr": 3.38,
        "formula": "C11H14N2O3S",
        "id": "cpd17427",
        "inchikey": "DPHQZNQYOOCWSR-FWSONLODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "S-(Phenylacetothiohydroximoyl)-L-cysteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:9.71;1:16:2.08",
        "pkb": "1:10:1.14;1:14:8.79",
        "smiles": "[NH3+][C@@H](CS/C(Cc1ccccc1)=N\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cystein-S-yl)-N-hydroxy-2-(4-hydroxyphenyl)ethan-1-imine; S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine",
            "KEGG: C17238",
            "MetaCyc: CPD-21179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.84,
        "deltagerr": 3.4,
        "formula": "C11H14N2O4S",
        "id": "cpd17428",
        "inchikey": "ACNQSIOMZUBKCK-FWSONLODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.85;1:12:8.63;1:17:1.90",
        "pkb": "1:7:-5.96;1:11:0.88;1:15:9.30",
        "smiles": "[NH3+][C@@H](CS/C(Cc1ccc(O)cc1)=N\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroxyphenylacetothiohydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-N-hydroxy-2-(4-hydroxyphenyl)acetimidothioate; p-Hydroxyphenylacetothiohydroximate",
            "KEGG: C17239",
            "MetaCyc: CPD-20053",
            "iRS1597: C17239_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -3.26,
        "deltagerr": 4.36,
        "formula": "C8H8NO2S",
        "id": "cpd17429",
        "inchikey": "LPISVKQODWVLPO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "p-Hydroxyphenylacetothiohydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:9.50;1:11:5.74;1:12:12.98",
        "pkb": "1:7:-5.96;1:10:1.31",
        "smiles": "O/N=C(\\[S-])Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desulfo-p-hydroxybenzylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Desulfo-p-hydroxybenzylglucosinolate; desulfosinalbin; p-Hydroxybenzyldesulphoglucosinolate",
            "KEGG: C17240",
            "MetaCyc: CPD-20054",
            "iRS1597: C17240_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -183.97,
        "deltagerr": 3.74,
        "formula": "C14H19NO7S",
        "id": "cpd17430",
        "inchikey": "SOUNOQPUSGGIJJ-RFEZBLSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "p-Hydroxybenzyldesulphoglucosinolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.58;1:10:14.48;1:14:13.47;1:15:15.09;1:17:8.78;1:23:9.60",
        "pkb": "1:3:-5.06;1:6:-3.78;1:10:-3.66;1:13:0.47;1:14:-3.65;1:15:-2.98;1:23:-5.96",
        "smiles": "OC[C@H]1O[C@@H](S/C(Cc2ccc(O)cc2)=N\\O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylthiobutanaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-(methylsulfanyl)butanal oxime; (E)-4-(methylthio)butanal oxime; 4-Methylthiobutanaldoxime; 4-methylthiobutanaldoxime",
            "AraCyc: 3-METHYLTHIOPROPANALDOXIME",
            "BrachyCyc: 3-METHYLTHIOPROPANALDOXIME",
            "KEGG: C17241",
            "MetaCyc: 3-METHYLTHIOPROPANALDOXIME",
            "PlantCyc: 3-METHYLTHIOPROPANALDOXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.62,
        "deltagerr": 3.27,
        "formula": "C5H11NOS",
        "id": "cpd17431",
        "inchikey": "DNYWTMVKWUGHCB-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-Methylthiobutanaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.92",
        "pkb": "1:7:3.23",
        "smiles": "CSCCC/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine",
            "KEGG: C17242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.6,
        "deltagerr": 3.54,
        "formula": "C8H16N2O3S2",
        "id": "cpd17432",
        "inchikey": "RHJXZAWQBJGJJP-FQUWQITNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:9.98;1:10:2.04",
        "pkb": "1:4:1.29;1:8:8.91",
        "smiles": "CSCCC/C(=N/O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylthiobutylthiohydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-N-hydroxy-4-(methylsulfanyl)butimidothioate; (E)-omega-(methylsulfanyl)butyl-thiohydroximate; 4-Methylthiobutylthiohydroximate; 4-methylthiobutylhydroxamic-acid; 4-methylthiobutylhydroximate",
            "AraCyc: 3-METHYLTHIOPROPYLHYDROXAMIC-ACID",
            "BrachyCyc: 3-METHYLTHIOPROPYLHYDROXAMIC-ACID",
            "KEGG: C17243",
            "MaizeCyc: 3-METHYLTHIOPROPYLHYDROXAMIC-ACID",
            "MetaCyc: 3-METHYLTHIOPROPYLHYDROXAMIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.98,
        "deltagerr": 4.35,
        "formula": "C5H10NOS2",
        "id": "cpd17433",
        "inchikey": "LQVOUPXXRIMQIM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-Methylthiobutylthiohydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.88;1:9:6.24",
        "pkb": "1:7:2.06",
        "smiles": "CSCCC/C([S-])=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylthiopropyl-desulfoglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(methylsulfanyl)propyl-desulfoglucosinolate; 3-(methylthio)propyl-desulfoglucosinolate; 3-Methylthiopropyl-desulfoglucosinolate; 3-methylthiopropyl-desulfoglucosinolate",
            "AraCyc: 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE",
            "BrachyCyc: 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE",
            "CornCyc: 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE",
            "KEGG: C17244",
            "MetaCyc: 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.73,
        "deltagerr": 3.85,
        "formula": "C11H21NO6S2",
        "id": "cpd17434",
        "inchikey": "OYTRJEKRRFSKHF-BZVDQRPCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Methylthiopropyl-desulfoglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.58;1:10:14.48;1:14:13.47;1:15:15.09;1:16:9.38",
        "pkb": "1:3:-5.07;1:6:-3.78;1:10:-3.66;1:13:0.83;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCC/C(=N\\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methylthiopentanaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-5-(methylsulfanyl)pentanal oxime; (E)-5-(methylthio)pentanal oxime; 5-Methylthiopentanaldoxime; 5-methylthiopentanaldoxime",
            "AraCyc: CPDQT-341",
            "KEGG: C17245",
            "MetaCyc: CPDQT-341",
            "PlantCyc: CPDQT-341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.0,
        "deltagerr": 3.28,
        "formula": "C6H13NOS",
        "id": "cpd17435",
        "inchikey": "KNFFJJFEYQLINT-FNORWQNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5-Methylthiopentanaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:11.18",
        "pkb": "1:7:3.29",
        "smiles": "CSCCCC/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylthiohexanaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-6-(methylsulfanyl)hexanal oxime; (E)-6-(methylthio)hexanal oxime; 6-Methylthiohexanaldoxime; 6-methylthiohexanaldoxime; heptanal,7-(methylthio)-,oxime",
            "AraCyc: CPDQT-343",
            "KEGG: C17246",
            "MetaCyc: CPDQT-343",
            "PlantCyc: CPDQT-343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.62,
        "deltagerr": 3.29,
        "formula": "C7H15NOS",
        "id": "cpd17436",
        "inchikey": "OKKDZUZMZMLOGY-SOFGYWHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6-Methylthiohexanaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:11.22",
        "pkb": "1:3:3.34",
        "smiles": "CSCCCCC/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylthiobutyl-desulfoglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(methylsulfanyl)butyl-desulfoglucosinolate; 4-(methylthio)butyl-desulfoglucosinolate; 4-Methylthiobutyl-desulfoglucosinolate; 4-methylthiobutyldesulfoglucosinolate",
            "AraCyc: CPDQT-416",
            "BrachyCyc: CPDQT-416",
            "CornCyc: CPDQT-416",
            "KEGG: C17248",
            "MetaCyc: CPDQT-416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.11,
        "deltagerr": 3.86,
        "formula": "C12H23NO6S2",
        "id": "cpd17437",
        "inchikey": "WILLOUKDISBKTQ-KALKGZTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-Methylthiobutyl-desulfoglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.58;1:10:14.48;1:14:13.47;1:15:15.09;1:16:9.65",
        "pkb": "1:3:-5.06;1:6:-3.78;1:10:-3.66;1:13:0.89;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCCC/C(=N\\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylthioheptanaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-7-(methylthio)heptanal oxime; (E)-7-(methyltsulfanyl)heptanal oxime; 7-(Methylsulfanyl)heptanal oxime; 7-Methylthioheptanaldoxime; 7-methylthioheptanaldoxime",
            "AraCyc: CPDQT-405",
            "KEGG: C17249",
            "MetaCyc: CPDQT-405",
            "PlantCyc: CPDQT-405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.24,
        "deltagerr": 3.3,
        "formula": "C8H17NOS",
        "id": "cpd17438",
        "inchikey": "LLTRNSKZFVUNLQ-VQHVLOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7-Methylthioheptanaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.97",
        "pkb": "1:7:3.38",
        "smiles": "CSCCCCCC/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucolesquerellin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(methylsulfanyl)hexyl-glucosinolate; 6-(methylthio)hexyl-glucosinolate; 6-Methylthiohexyl glucosinolate; 6-methylthiohexylglucosinolate; Glucolesquerellin",
            "AraCyc: CPDQT-420",
            "CornCyc: CPDQT-420",
            "KEGG: C17250",
            "MetaCyc: CPDQT-420",
            "PlantCyc: CPDQT-420"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -277.37,
        "deltagerr": 3.93,
        "formula": "C14H26NO9S3",
        "id": "cpd17439",
        "inchikey": "ZAKICGFSIJSCSF-BXLHIMNRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucolesquerellin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.50",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.11;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Methylthiooctanaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-8-(methylsulfanyl)octanal oxime; (E)-8-(methylthio)octanal oxime; 8-Methylthiooctanaldoxime; 8-methylthiooctanaldoxime",
            "AraCyc: CPDQT-350",
            "KEGG: C17251",
            "MetaCyc: CPDQT-350",
            "PlantCyc: CPDQT-350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.86,
        "deltagerr": 3.32,
        "formula": "C9H19NOS",
        "id": "cpd17440",
        "inchikey": "XKNUDVRSFJJTNT-CSKARUKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "8-Methylthiooctanaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:11.15",
        "pkb": "1:7:3.12",
        "smiles": "CSCCCCCCC/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylthioheptyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(methylsulfanyl)heptyl-glucosinolate; 7-(methylthio)heptyl-glucosinolate; 7-Methylthioheptyl glucosinolate; 7-methylthioheptyl glucosinolate; beta-D-glucopyranose, 1-thio-, 1-[8-(methylthio)-N-(sulfooxy)octanimidate]",
            "AraCyc: CPDQT-296",
            "CornCyc: CPDQT-296",
            "KEGG: C17252",
            "MetaCyc: CPDQT-296",
            "PlantCyc: CPDQT-296"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -275.75,
        "deltagerr": 3.94,
        "formula": "C15H28NO9S3",
        "id": "cpd17441",
        "inchikey": "SJHVRBSHKTUXLG-MFIRQCQASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7-Methylthioheptyl glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.50",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.17;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Methylthiononanaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-9-(methylsulfanyl)nonanal oxime; (E)-9-(methylthio)nonanal oxime; 9-Methylthiononanaldoxime; 9-methylthiononanaldoxime",
            "AraCyc: CPDQT-262",
            "KEGG: C17253",
            "MetaCyc: CPDQT-262",
            "PlantCyc: CPDQT-262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.48,
        "deltagerr": 3.33,
        "formula": "C10H21NOS",
        "id": "cpd17442",
        "inchikey": "AOYJXBVIPWAMOG-PKNBQFBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "9-Methylthiononanaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:11.16",
        "pkb": "1:7:3.31",
        "smiles": "CSCCCCCCCC/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Methylthiooctyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(methylsulfanyl)octyl-glucosinolate; 8-(methylthio)octyl-glucosinolate; 8-Methylthiooctyl glucosinolate; 8-methylthiooctyl glucosinolate; beta-D-glucopyranose, 1-thio-, 1-[9-(methylthio)-N-(sulfooxy)nonanimidate]",
            "AraCyc: CPDQT-300",
            "CornCyc: CPDQT-300",
            "KEGG: C17254",
            "MetaCyc: CPDQT-300",
            "PlantCyc: CPDQT-300"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.13,
        "deltagerr": 3.96,
        "formula": "C16H30NO9S3",
        "id": "cpd17443",
        "inchikey": "CWOJBEDMJKZKAB-STPBKMPXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "8-Methylthiooctyl glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.50",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.09;1:14:-3.65;1:15:-2.98",
        "smiles": "CSCCCCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylbutyraldehyde oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylbutyraldehyde oxime",
            "KEGG: C17255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.2,
        "deltagerr": 3.18,
        "formula": "C5H11NO",
        "id": "cpd17444",
        "inchikey": "JAUPRNSQRRCCRR-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Methylbutyraldehyde oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:11.32",
        "pkb": "1:3:3.49",
        "smiles": "CC(C)C/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylpropyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylpropyl glucosinolate; Isobutyl glucosinolate",
            "KEGG: C17256"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -292.81,
        "deltagerr": 3.68,
        "formula": "C11H20NO9S2",
        "id": "cpd17445",
        "inchikey": "SKLKAEFXBVWMJP-ZHVGPZTNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isobutyl glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:21:-3.52",
        "pkb": "1:2:-5.07;1:7:-3.78;1:11:-3.66;1:12:-0.30;1:14:-3.65;1:15:-2.98",
        "smiles": "CC(C)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylbutyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylbutyl glucosinolate",
            "KEGG: C17257"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -291.19,
        "deltagerr": 3.68,
        "formula": "C12H22NO9S2",
        "id": "cpd17446",
        "inchikey": "SPOQDEMWLUGCEW-IAYUFQOSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Methylbutyl glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:20:-3.46",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.23;1:14:-3.65;1:15:-2.98",
        "smiles": "CCC(C)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium sulfate hemihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium sulfate hemihydrate",
            "KEGG: C17258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -313.11,
        "deltagerr": 2.38,
        "formula": "H2Ca2O9S2",
        "id": "cpd17447",
        "inchikey": "ZOMBKNNSYQHRCA-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Calcium sulfate hemihydrate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:1:3.09;3:1:15.70;4:4:-3.03;4:5:1.90;5:1:3.09",
        "pkb": "3:1:-1.80",
        "smiles": "O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desulfo-Glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Desulfoglucosinolate; desulfo-Glucosinolate",
            "KEGG: C17259",
            "iRS1563: M_C17259_c",
            "iRS1597: C17259_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO6RS",
        "id": "cpd17448",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Desulfoglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.57;1:10:14.48;1:14:13.46;1:15:15.08;1:16:10.20",
        "pkb": "1:3:-4.53;1:6:-3.77;1:10:-3.66;1:13:2.27;1:14:-3.65;1:15:-2.98",
        "smiles": "*/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucosinolate",
            "KEGG: C17260",
            "iRS1563: M_C17260_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11NO9RS2",
        "id": "cpd17449",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.46;1:11:14.45;1:14:13.34;1:15:15.06;1:20:-3.87",
        "pkb": "1:2:-4.91;1:7:-3.77;1:11:-3.66;1:12:2.23;1:14:-3.65;1:15:-2.98",
        "smiles": "*C(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiohydroximic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiohydroximate; Thiohydroximic acid",
            "KEGG: C17261",
            "iRS1597: C17261_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNORS",
        "id": "cpd17450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Thiohydroximate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.02;1:5:6.29",
        "pkb": "1:3:3.54",
        "smiles": "*/C([S-])=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Alkyl-thiohydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Amino-2-carboxyethyl)-thiohydroximate; S-Alkyl-thiohydroximate; S-Thiohydroximoyl-L-cysteine",
            "KEGG: C17262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7N2O3RS",
        "id": "cpd17451",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "S-Alkyl-thiohydroximate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.57;1:10:1.50",
        "pkb": "1:4:2.43;1:8:9.04",
        "smiles": "*/C(=N/O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Alkylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Alkylmalic acid",
            "KEGG: C17263"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3O5R",
        "id": "cpd17452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Alkylmalic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.05;1:7:4.77;1:10:15.17",
        "pkb": "1:10:-3.45",
        "smiles": "*C(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Alkylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Alkylmalic acid",
            "KEGG: C17264"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3O5R",
        "id": "cpd17453",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Alkylmalic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.86;1:8:2.94;1:10:13.85",
        "pkb": "1:10:-4.07",
        "smiles": "*C(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic oxo acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo acid with one additional methylene group; Aliphatic oxo acid",
            "KEGG: C17265"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O3R",
        "id": "cpd17454",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aliphatic oxo acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.81",
        "pkb": "1:4:-9.44",
        "smiles": "*CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homoamino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Homoamino acid",
            "KEGG: C17266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R",
        "id": "cpd17455",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Homoamino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.03",
        "pkb": "1:4:9.11",
        "smiles": "*CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Sulfanylglutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: GSSH; Glutathione hydrodisulfide; S-Sulfanylglutathione; S-sulfanylglutathione; glutathione persulfide; glutathione-sulfide",
            "AraCyc: CPD-11281",
            "CornCyc: CPD-11281",
            "KEGG: C17267",
            "MetaCyc: CPD-11281",
            "PlantCyc: CPD-11281"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.03,
        "deltagerr": 1.75,
        "formula": "C10H16N3O6S2",
        "id": "cpd17456",
        "inchikey": "QBOLVLBSUGJHGB-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "S-Sulfanylglutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.76;1:7:12.76;1:10:14.99;1:13:3.61;1:21:9.69",
        "pkb": "1:15:9.07;1:16:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyruvophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenyl-1,2-propanedione; 1-phenyl-1,2-propanedione; 1-phenylpropane-1,2-dione; Pyruvophenone",
            "KEGG: C17268",
            "MetaCyc: CPD-9949",
            "PlantCyc: CPD-9949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.06,
        "deltagerr": 0.73,
        "formula": "C9H8O2",
        "id": "cpd17457",
        "inchikey": "BVQVLAIMHVDZEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pyruvophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.92",
        "pkb": "1:10:-8.11",
        "smiles": "CC(=O)C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucohirsutin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(methylsulfinyl)octyl-glucosinolate; 8-Methylsulfinyloctyl glucosinolate; 8-methylsulfinyloctyl glucosinolate; Glucohirsutin; beta-D-glucopyranose, 1-thio-, 1-[9-(methylsulfinyl)-N-(sulfooxy)nonanimidate]; glucohirsutin; glucopyranose, 1-thio-, 1-[9-(methylsulfinyl)nonanohydroximate] NO-(hydrogen sulfate), beta-D-",
            "AraCyc: CPDQT-299",
            "CornCyc: CPDQT-299",
            "KEGG: C17271",
            "MetaCyc: CPDQT-299",
            "PlantCyc: CPDQT-299"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H30NO10S3",
        "id": "cpd17458",
        "inchikey": "GPMDJOOLATZDQL-SGBLMZTFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucohirsutin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.50",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.24;1:14:-3.65;1:15:-2.98;1:30:-8.01",
        "smiles": "CS(=O)CCCCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoarabin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Methylsulfinylnonyl glucosinolate; Glucoarabin",
            "KEGG: C17272"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H32NO10S3",
        "id": "cpd17459",
        "inchikey": "UZAVCHRZWLGWMH-MMGVBZNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucoarabin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:22:-3.50",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.12;1:14:-3.65;1:15:-2.98;1:31:-8.01",
        "smiles": "CS(=O)CCCCCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucoaubrietin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxybenzyl glucosinolate; Glucoaubrietin",
            "KEGG: C17273"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -283.82,
        "deltagerr": 3.79,
        "formula": "C15H20NO10S2",
        "id": "cpd17460",
        "inchikey": "OYRNEHKPHKBUCL-LFHLZQBKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucoaubrietin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.45;1:11:14.45;1:14:13.33;1:15:15.06;1:21:-3.63",
        "pkb": "1:2:-5.35;1:7:-3.78;1:11:-3.66;1:12:-0.50;1:14:-3.65;1:15:-2.98;1:27:-4.76",
        "smiles": "COc1ccc(CC(=NOS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucobarbarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(R)-Hydroxy-2-phenylethyl glucosinolate; Glucobarbarin",
            "KEGG: C17274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -295.41,
        "deltagerr": 3.77,
        "formula": "C15H20NO10S2",
        "id": "cpd17461",
        "inchikey": "GAPDDBFHNYHZIS-LNUNAXHXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucobarbarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.44;1:11:14.62;1:14:13.30;1:15:15.13;1:21:-3.54;1:23:14.13",
        "pkb": "1:2:-5.06;1:7:-3.78;1:11:-3.66;1:12:-0.38;1:14:-3.65;1:15:-2.98;1:23:-3.09",
        "smiles": "O=S(=O)([O-])ON=C(CC(O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucosisymbrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-2-hydroxyetyl glucosinolate; Glucosisymbrin",
            "KEGG: C17275"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -330.66,
        "deltagerr": 3.69,
        "formula": "C10H18NO10S2",
        "id": "cpd17462",
        "inchikey": "WMJAKSMGNADDKY-QTCACZPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glucosisymbrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.45;1:11:14.40;1:14:13.33;1:15:14.93;1:20:-2.43;1:23:15.53",
        "pkb": "1:2:-5.05;1:7:-3.78;1:11:-3.66;1:12:-1.75;1:14:-3.65;1:15:-2.98;1:23:-2.65",
        "smiles": "CC(CO)C(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Valencene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Valencene; (+)-valencene",
            "KEGG: C17277",
            "MetaCyc: CPD-7989",
            "PlantCyc: CPD-7989",
            "iRS1597: C17277_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.15,
        "deltagerr": 3.59,
        "formula": "C15H24",
        "id": "cpd17463",
        "inchikey": "QEBNYNLSCGVZOH-NFAWXSAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(+)-Valencene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AL-294",
        "abstract_compound": null,
        "aliases": [
            "Name: AL-294; Ethyl 2-chloro-3-(4-(2-methyl-2-phenylpropoxy)phenyl)propanoate",
            "KEGG: C17302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 197.71,
        "deltagerr": 1.95,
        "formula": "C21H25ClO3",
        "id": "cpd17464",
        "inchikey": "KIZXRDIROMPMKU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "AL-294",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.84;1:23:-7.26",
        "smiles": "CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AL-321",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-2,4-dione; AL-321",
            "KEGG: C17303"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -3.38,
        "deltagerr": 2.0,
        "formula": "C20H20NO3S",
        "id": "cpd17465",
        "inchikey": "FZKKPKRWTSYXLF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "AL-321",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:16.49;1:21:6.61",
        "pkb": "1:9:-4.84",
        "smiles": "CC(C)(COc1ccc(CC2SC(=O)[N-]C2=O)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cilazaprilat",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,9S)-9-((S)-1-Carboxy-3-phenylpropylamino)-10-oxo-4,6,7,8,9,10-hexahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid; Cilazaprilat",
            "KEGG: C17309"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.87,
        "deltagerr": 2.97,
        "formula": "C20H26N3O5",
        "id": "cpd17466",
        "inchikey": "UVAUYSRYXACKSC-ULQDDVLXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cilazaprilat",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.97;1:20:3.17",
        "pkb": "1:4:1.30;1:13:7.66",
        "smiles": "O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@H]1CCCN2CCC[C@@H](C(=O)[O-])N2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing 2-thiouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing 2-thiouridine; tRNA containing s2U",
            "KEGG: C17322"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2O20P3R2S",
        "id": "cpd17467",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "tRNA containing s2U",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA containing cnm5s2U",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA containing 5-carboxymethylaminomethyl-2-thiouridine; tRNA containing cnm5s2U",
            "KEGG: C17323"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30N3O22P3R2S",
        "id": "cpd17468",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "tRNA containing cnm5s2U",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA adenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenine in rRNA; Adenine in tRNA(Ala); tRNA adenine; tRNA(Ala) adenine",
            "KEGG: C17324; C20459; C20648"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N5O19P3R2",
        "id": "cpd17469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "tRNA adenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA cytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA cytosine",
            "KEGG: C17325"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26N3O20P3R2",
        "id": "cpd17470",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "tRNA cytosine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-4-dehydro-3,6-dideoxy-D-glucose epimer",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-3,6-dideoxy-D-glycero-4-hexulose; CDP-4-dehydro-3,6-dideoxy-D-glucose epimer; CDP-4-dehydro-3,6-dideoxy-beta-L-mannose",
            "KEGG: C17326",
            "MetaCyc: CPD-9756"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -413.87,
        "deltagerr": 1.39,
        "formula": "C15H21N3O14P2",
        "id": "cpd17471",
        "inchikey": "DATWFRMXXZBEPM-SGLIKCFUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "CDP-4-dehydro-3,6-dideoxy-D-glucose epimer",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.47;1:14:14.09;1:20:3.11;1:24:1.70;1:29:18.09;1:30:13.25",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.33;1:14:-3.66;1:30:-3.59",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-ascarylose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-ascarylose; CDP-glucose_4%2C6-dehydratase",
            "KEGG: C17327",
            "MetaCyc: CPD-9701"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -398.34,
        "deltagerr": 1.27,
        "formula": "C15H23N3O14P2",
        "id": "cpd17472",
        "inchikey": "JHEDABDMLBOYRG-FQTMVLHBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "CDP-ascarylose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.48;1:14:13.91;1:20:3.11;1:24:1.70;1:30:13.26;1:34:14.47",
        "pkb": "1:3:-4.79;1:9:-3.79;1:10:4.33;1:14:-3.66;1:30:-3.54;1:34:-3.19",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-4-keto-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-4-dehydro-beta-L-rhamnose; UDP-4-keto-beta-L-rhamnose; UDP-4-keto-rhamnose",
            "KEGG: C17328",
            "MetaCyc: CPD-11540",
            "TS_Athaliana: met384_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -516.52,
        "deltagerr": 1.36,
        "formula": "C15H20N2O16P2",
        "id": "cpd17473",
        "inchikey": "DDWGQQADOIMFOI-TYENRRDNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "UDP-4-keto-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.15;1:10:9.70;1:14:13.36;1:20:3.18;1:24:1.73;1:30:12.63;1:33:11.86",
        "pkb": "1:9:-3.79;1:14:-3.66;1:30:-4.01;1:33:-4.02",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,24-Dihydroxy-4-cholesten-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha,24-Dihydroxy-4-cholesten-3-one",
            "KEGG: C17331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.3,
        "deltagerr": 6.85,
        "formula": "C27H44O3",
        "id": "cpd17474",
        "inchikey": "LFFHZNXDGBQZCO-XGEBBOSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7alpha,24-Dihydroxy-4-cholesten-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:17.37;1:28:19.95;1:30:18.78",
        "pkb": "1:28:-0.52;1:29:-5.15;1:30:-1.26",
        "smiles": "CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,25-Dihydroxy-4-cholesten-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha,25-Dihydroxy-4-cholesten-3-one",
            "KEGG: C17332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.72,
        "deltagerr": 6.85,
        "formula": "C27H44O3",
        "id": "cpd17475",
        "inchikey": "POUKDTOWHPHYQU-HENOKILYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7alpha,25-Dihydroxy-4-cholesten-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.37;1:18:19.95;1:28:18.53",
        "pkb": "1:18:-0.54;1:28:-1.35;1:30:-5.15",
        "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-5-cholestenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-5-cholestenoate; 3beta-Hydroxycholest-5-en-27-oic acid; cholest-5-en-3beta-ol-26-oate",
            "KEGG: C17333",
            "MetaCyc: CPD-13690"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.88,
        "deltagerr": 6.89,
        "formula": "C27H43O3",
        "id": "cpd17476",
        "inchikey": "WVXOMPRLWLXFAP-AMQKJUDNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3beta-Hydroxy-5-cholestenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:28:4.83;1:30:18.20",
        "pkb": "1:30:-1.40",
        "smiles": "CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid; 3beta,7alpha-Dihydroxy-5-cholestenoate",
            "KEGG: C17335"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.72,
        "deltagerr": 6.85,
        "formula": "C27H43O4",
        "id": "cpd17477",
        "inchikey": "GYJSAWZGYQXRBS-GRJZKGIBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3beta,7alpha-Dihydroxy-5-cholestenoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:4.83;1:30:19.20;1:31:18.20",
        "pkb": "1:30:-0.83;1:31:-1.53",
        "smiles": "CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,26-Dihydroxy-4-cholesten-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha,26-Dihydroxy-4-cholesten-3-one",
            "KEGG: C17336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.49,
        "deltagerr": 6.85,
        "formula": "C27H44O3",
        "id": "cpd17478",
        "inchikey": "KVJVJJWIEXCECB-GWUAJDSISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7alpha,26-Dihydroxy-4-cholesten-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.37;1:28:19.95;1:30:17.42",
        "pkb": "1:28:-0.60;1:29:-5.15;1:30:-1.77",
        "smiles": "CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxy-3-oxo-4-cholestenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha-Hydroxy-3-oxo-4-cholestenoate",
            "KEGG: C17337"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.71,
        "deltagerr": 6.84,
        "formula": "C27H41O4",
        "id": "cpd17479",
        "inchikey": "SATGKQGFUDXGAX-MYWFJNCASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7alpha-Hydroxy-3-oxo-4-cholestenoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.37;1:28:19.95;1:30:4.83",
        "pkb": "1:28:-0.64;1:29:-5.15",
        "smiles": "CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha,12alpha-Dihydroxy-4-cholesten-3-one",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H44O3",
        "id": "cpd17480",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-Cholesten-7alpha,12alpha-diol-3-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA; (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA; (25S)-trihydroxy-5beta-cholestanoyl-CoA; trihydroxycoprostanoyl-CoA",
            "KEGG: C17343",
            "MetaCyc: CPD-10505"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -862.02,
        "deltagerr": 8.08,
        "formula": "C48H76N7O20P3S",
        "id": "cpd17481",
        "inchikey": "MNYDLIUNNOCPHG-SEGQUPMDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:52:3.27;1:59:12.61;1:62:0.92;1:63:5.94;1:77:0.83",
        "pkb": "1:59:-3.87;1:69:-1.06;1:71:4.89;1:73:-7.46",
        "smiles": "C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA; (25R)-3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA; 3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA",
            "KEGG: C17345",
            "MetaCyc: CPD-72"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -822.18,
        "deltagerr": 8.09,
        "formula": "C48H76N7O19P3S",
        "id": "cpd17482",
        "inchikey": "SBYLHTNKEWSLBA-NOMRFMDASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:3.27;1:58:12.61;1:61:0.92;1:62:5.94;1:76:0.83",
        "pkb": "1:58:-3.87;1:68:-1.06;1:70:4.89;1:72:-7.46",
        "smiles": "C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA; (25S)-3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA",
            "KEGG: C17346",
            "MetaCyc: CPD-10588"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -822.18,
        "deltagerr": 8.09,
        "formula": "C48H76N7O19P3S",
        "id": "cpd17483",
        "inchikey": "SBYLHTNKEWSLBA-WKKPLVHGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:51:3.27;1:58:12.61;1:61:0.92;1:62:5.94;1:76:0.83",
        "pkb": "1:58:-3.87;1:68:-1.06;1:70:4.89;1:72:-7.46",
        "smiles": "C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocardicin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Nocardicin B",
            "KEGG: C17350"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -221.0,
        "deltagerr": 3.96,
        "formula": "C23H23N4O9",
        "id": "cpd17484",
        "inchikey": "CTNZOGJNVIFEBA-TWTPMLPMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nocardicin B",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.61;1:6:16.80;1:17:3.09;1:22:9.69;1:34:1.74;1:36:7.28",
        "pkb": "1:11:-0.10;1:22:-5.96;1:33:9.06",
        "smiles": "[NH3+][C@H](CCOc1ccc(/C(=N\\O)C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocardicin C",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-amino-4-{4-[(R)-amino({[(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]; Nocardicin C; nocardicin C",
            "KEGG: C17351",
            "MetaCyc: CPD-9415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.7,
        "deltagerr": 2.09,
        "formula": "C23H26N4O8",
        "id": "cpd17485",
        "inchikey": "CWTCWGGPTVMMLT-FCGDIQPGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nocardicin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.72;1:6:12.05;1:17:3.08;1:22:9.69;1:34:1.87",
        "pkb": "1:11:7.21;1:22:-5.96;1:33:9.06",
        "smiles": "[NH3+][C@H](CCOc1ccc([C@@H]([NH3+])C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isonocardicin C",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-4-{4-[(R)-amino({[(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl})methyl]phenoxy}butanoate; Isonocardicin C; isonocardicin C",
            "KEGG: C17352",
            "MetaCyc: CPD-9416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.7,
        "deltagerr": 2.09,
        "formula": "C23H26N4O8",
        "id": "cpd17486",
        "inchikey": "CWTCWGGPTVMMLT-INDMIFKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isonocardicin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.72;1:6:12.05;1:17:3.08;1:22:9.69;1:34:1.87",
        "pkb": "1:11:7.21;1:22:-5.96;1:33:9.06",
        "smiles": "[NH3+][C@@H](CCOc1ccc([C@@H]([NH3+])C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocardicin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Nocardicin D; nocardicin D",
            "KEGG: C17353",
            "MetaCyc: CPD-19211"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.32,
        "deltagerr": 2.06,
        "formula": "C23H22N3O9",
        "id": "cpd17487",
        "inchikey": "QJZHIGKJGFPGRN-FGTMMUONSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nocardicin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.56;1:6:11.38;1:17:3.08;1:22:9.67;1:34:1.66",
        "pkb": "1:10:-3.95;1:22:-5.96;1:33:9.04",
        "smiles": "[NH3+][C@H](CCOc1ccc(C(=O)C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocardicin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Nocardicin F; nocardicin F",
            "KEGG: C17354",
            "MetaCyc: CPD-9417"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.27,
        "deltagerr": 3.92,
        "formula": "C19H16N3O7",
        "id": "cpd17488",
        "inchikey": "NMMOYDKOFASOBV-HKHZIIAMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nocardicin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.99;1:6:16.62;1:17:3.07;1:22:9.81;1:28:9.21;1:29:7.24",
        "pkb": "1:10:-8.87;1:11:-0.19;1:22:-5.96;1:28:-6.03",
        "smiles": "O=C(N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)/C(=N\\O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nocardicin G",
        "abstract_compound": null,
        "aliases": [
            "Name: Nocardicin G; nocardicin G",
            "KEGG: C17355",
            "MetaCyc: CPD-9418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.32,
        "deltagerr": 2.06,
        "formula": "C19H19N3O6",
        "id": "cpd17489",
        "inchikey": "SAVAPYNOQXYBJS-ARFHVFGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nocardicin G",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.72;1:6:12.28;1:17:3.06;1:22:9.78;1:28:9.18",
        "pkb": "1:5:-6.79;1:10:-5.70;1:11:7.22;1:22:-5.96;1:28:-5.96",
        "smiles": "[NH3+][C@@H](C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Formyloxymethylclavam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Formyloxymethylclavam",
            "KEGG: C17356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.48,
        "deltagerr": 1.79,
        "formula": "C7H9NO4",
        "id": "cpd17490",
        "inchikey": "CFRVNACMJWVDID-VDTYLAMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Formyloxymethylclavam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.70",
        "pkb": "1:7:-8.82;1:8:-3.99;1:12:-6.82",
        "smiles": "O=COC[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxymethylclavam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxymethylclavam",
            "KEGG: C17357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.35,
        "deltagerr": 1.58,
        "formula": "C6H9NO3",
        "id": "cpd17491",
        "inchikey": "CRVXTEJTLQIKDI-XINAWCOVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Hydroxymethylclavam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.71;1:10:14.63",
        "pkb": "1:7:-8.80;1:8:-3.99;1:10:-2.96",
        "smiles": "O=C1C[C@@H]2O[C@@H](CO)CN12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavam-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavam-2-carboxylate",
            "KEGG: C17358"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.19,
        "deltagerr": 1.6,
        "formula": "C6H6NO4",
        "id": "cpd17492",
        "inchikey": "NMPWOLAIBCYZEP-WUJLRWPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clavam-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.73;1:10:3.35",
        "pkb": "1:7:-4.16;1:8:-4.88",
        "smiles": "O=C([O-])[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Hydroxyalanylclavam",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxyalanylclavam",
            "KEGG: C17359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.41,
        "deltagerr": 1.66,
        "formula": "C8H12N2O5",
        "id": "cpd17493",
        "inchikey": "QWBMUARUOXXBMI-RAZZTCBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "8-Hydroxyalanylclavam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.71;1:11:13.59;1:13:1.74",
        "pkb": "1:7:-8.91;1:8:-4.08;1:11:-3.54;1:14:8.61",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alanylclavam",
        "abstract_compound": null,
        "aliases": [
            "Name: Alanylclavam",
            "KEGG: C17360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.04,
        "deltagerr": 1.67,
        "formula": "C8H12N2O4",
        "id": "cpd17494",
        "inchikey": "KCAIYJDHLVYANU-VPLCAKHXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Alanylclavam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.71;1:12:1.90",
        "pkb": "1:7:-8.89;1:8:-4.06;1:13:9.15",
        "smiles": "[NH3+][C@@H](C[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyethylclavam",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyethylclavam; Hydroxyethylclavam",
            "KEGG: C17361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.81,
        "deltagerr": 1.59,
        "formula": "C7H11NO3",
        "id": "cpd17495",
        "inchikey": "UEGDICIJUUEIOL-FSPLSTOPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hydroxyethylclavam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.71;1:11:15.89",
        "pkb": "1:7:-8.79;1:8:-3.98;1:11:-2.41",
        "smiles": "O=C1C[C@@H]2O[C@@H](CCO)CN12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavamycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavamycin B",
            "KEGG: C17362"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -60.19,
        "deltagerr": 2.03,
        "formula": "C13H23N4O8",
        "id": "cpd17496",
        "inchikey": "XBWUFTNBJKUSQL-JZRKSFJLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clavamycin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.20;1:14:12.25;1:16:19.22;1:20:13.77;1:23:3.15;1:25:14.88",
        "pkb": "1:11:7.51;1:13:-3.52;1:20:-3.54;1:22:8.93;1:25:-3.33",
        "smiles": "[NH3+]C[C@@H](O)C(O)[C@@H](NC(=O)[C@H]([NH3+])C(O)[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavamycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavamycin C",
            "KEGG: C17363"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -60.19,
        "deltagerr": 2.03,
        "formula": "C13H23N4O8",
        "id": "cpd17497",
        "inchikey": "ISKGECSIKHPJAO-PBZUXATNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clavamycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.83;1:12:3.15;1:13:12.25;1:15:13.20;1:24:13.77;1:25:14.86",
        "pkb": "1:15:-3.55;1:19:7.51;1:23:8.93;1:24:-3.52;1:25:-3.33",
        "smiles": "[NH3+]CC(O)C(O)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(O)[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavamycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavamycin D",
            "KEGG: C17364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.14,
        "deltagerr": 1.94,
        "formula": "C13H21N3O6",
        "id": "cpd17498",
        "inchikey": "KGXPMPMWKPHJBD-BIWGYIBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clavamycin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.49;1:10:19.12;1:12:3.39;1:13:12.47;1:22:13.59",
        "pkb": "1:8:-4.45;1:16:-3.77;1:18:8.51;1:22:-3.55",
        "smiles": "CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(O)[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavamycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavamycin E",
            "KEGG: C17365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.71,
        "deltagerr": 1.89,
        "formula": "C11H17N3O6",
        "id": "cpd17499",
        "inchikey": "HYVUCUGHACXFFU-NQIQCGANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clavamycin E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.49;1:10:19.12;1:12:3.26;1:13:12.35;1:20:13.58",
        "pkb": "1:8:-3.99;1:16:-4.59;1:18:8.39;1:20:-3.55",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(O)[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,5S)-trans-Carboxymethylproline",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5S)-5-Carboxymethylproline; (2S,5S)-5-carboxymethyl proline; (2S,5S)-carboxymethylproline; (2S,5S)-trans-Carboxymethylproline; (5S-carboxymethyl)-S-proline",
            "KEGG: C17366",
            "MetaCyc: CPD-9369"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.59,
        "deltagerr": 2.07,
        "formula": "C7H10NO4",
        "id": "cpd17500",
        "inchikey": "LIZWYFXJOOUDNV-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(2S,5S)-trans-Carboxymethylproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.51;1:12:3.72",
        "pkb": "1:1:11.93",
        "smiles": "O=C([O-])C[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,5S)-Carbapenam-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5S)-Carbapenam-3-carboxylate; (3S,5S)-Carbapenam-3-carboxylic acid; (3S,5S)-carbapenam; (3S,5S)-carbapenam-3-carboxylate; (3S,5S)-carbapenam-3-carboxylic acid",
            "KEGG: C17367",
            "MetaCyc: CPD-9371"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -32.53,
        "deltagerr": 2.28,
        "formula": "C7H8NO3",
        "id": "cpd17501",
        "inchikey": "RJPDELAUUYAFTQ-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(3S,5S)-Carbapenam-3-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.67",
        "pkb": "1:9:-2.64",
        "smiles": "O=C([O-])[C@@H]1CC[C@H]2CC(=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NS-5",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Dehydroxythienamycin; 8-Deshydroxythienamycin; Deshydroxythienamycin; NS-5",
            "KEGG: C17368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.37,
        "deltagerr": 2.39,
        "formula": "C11H16N2O3S",
        "id": "cpd17502",
        "inchikey": "PSJNLRROOZKIHF-RNFRBKRXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "NS-5",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.60",
        "pkb": "1:9:-8.12;1:16:9.65",
        "smiles": "CC[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC[NH3+])C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Northienamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Northienamycin",
            "KEGG: C17369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.2,
        "deltagerr": 2.35,
        "formula": "C10H14N2O4S",
        "id": "cpd17503",
        "inchikey": "CORBMZCTOZNVHZ-PHDIDXHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Northienamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.61;1:12:3.40;1:17:15.22",
        "pkb": "1:9:-9.48;1:16:9.65;1:17:-2.70",
        "smiles": "[NH3+]CCSC1=C(C(=O)[O-])N2C(=O)[C@H](CO)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PS-5",
        "abstract_compound": null,
        "aliases": [
            "Name: Antibiotic PS 5; PS-5",
            "KEGG: C17370"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 32.0,
        "deltagerr": 2.48,
        "formula": "C13H17N2O4S",
        "id": "cpd17504",
        "inchikey": "MHSNTZYKSLYGOM-RKDXNWHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "PS-5",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.82;1:16:15.59",
        "pkb": "1:9:-8.10;1:20:-1.58",
        "smiles": "CC[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(C)=O)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PS-6",
        "abstract_compound": null,
        "aliases": [
            "Name: Antibiotic PS 6; PS-6",
            "KEGG: C17371"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 53.69,
        "deltagerr": 2.52,
        "formula": "C14H19N2O4S",
        "id": "cpd17505",
        "inchikey": "SUMQHCXEWHRKGG-MWLCHTKSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "PS-6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.88;1:16:15.65",
        "pkb": "1:9:-7.92;1:21:-1.58",
        "smiles": "CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)C)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epithienamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Epithienamycin A",
            "KEGG: C17372"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.34,
        "deltagerr": 2.46,
        "formula": "C13H17N2O5S",
        "id": "cpd17506",
        "inchikey": "VUDXUIMGYZQRKK-IONOHQLYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Epithienamycin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.71;1:15:14.88;1:18:15.69",
        "pkb": "1:9:-9.27;1:15:-2.80;1:21:-1.58",
        "smiles": "CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OA-6129 B1",
        "abstract_compound": null,
        "aliases": [
            "Name: OA-6129 B1",
            "KEGG: C17373"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 20.94,
        "deltagerr": 2.83,
        "formula": "C20H30N3O8S",
        "id": "cpd17507",
        "inchikey": "HNLNYXRYILRJHY-VAECKANCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "OA-6129 B1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.62;1:15:14.65;1:18:15.59;1:23:16.06;1:28:15.14;1:30:12.68",
        "pkb": "1:15:-2.80;1:21:-2.01;1:28:-2.79;1:30:-3.81",
        "smiles": "C[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OA-6129 B2",
        "abstract_compound": null,
        "aliases": [
            "Name: OA-6129 B2",
            "KEGG: C17374"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 20.94,
        "deltagerr": 2.83,
        "formula": "C20H30N3O8S",
        "id": "cpd17508",
        "inchikey": "HNLNYXRYILRJHY-CIGZNWKYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "OA-6129 B2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.62;1:15:14.65;1:18:15.59;1:23:16.06;1:28:15.14;1:30:12.68",
        "pkb": "1:15:-2.80;1:21:-2.01;1:28:-2.79;1:30:-3.81",
        "smiles": "C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OA-6129 D",
        "abstract_compound": null,
        "aliases": [
            "Name: OA-6129 D",
            "KEGG: C17375"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 42.33,
        "deltagerr": 3.05,
        "formula": "C20H32N3O8S",
        "id": "cpd17509",
        "inchikey": "IDHUQZYNJINFBS-VWLVWCDXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "OA-6129 D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.66;1:15:14.66;1:18:15.62;1:23:16.10;1:28:15.16;1:30:12.68",
        "pkb": "1:15:-2.80;1:21:-2.01;1:28:-2.79;1:30:-3.81",
        "smiles": "CC(O)[C@@H]1C(=O)N2[C@@H](C(=O)[O-])[C@@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OA-6129 E",
        "abstract_compound": null,
        "aliases": [
            "Name: OA-6129 E",
            "KEGG: C17376"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 62.46,
        "deltagerr": 3.09,
        "formula": "C21H34N3O8S",
        "id": "cpd17510",
        "inchikey": "NSMABMGRXUKVDE-IVCRCZCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "OA-6129 E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.72;1:15:14.56;1:18:15.61;1:23:16.09;1:28:15.10;1:30:12.68",
        "pkb": "1:15:-2.89;1:21:-2.01;1:28:-2.79;1:30:-3.81",
        "smiles": "CC(C)(O)[C@@H]1C(=O)N2[C@@H](C(=O)[O-])[C@@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylthienamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylthienamycin",
            "KEGG: C17377"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.34,
        "deltagerr": 2.46,
        "formula": "C13H17N2O5S",
        "id": "cpd17511",
        "inchikey": "VUDXUIMGYZQRKK-GTNGPMTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acetylthienamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.71;1:15:14.88;1:18:15.69",
        "pkb": "1:9:-9.27;1:15:-2.80;1:21:-1.58",
        "smiles": "CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Acylpseudotropine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Acylpseudotropine",
            "KEGG: C17378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14NO2R",
        "id": "cpd17512",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "O-Acylpseudotropine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:6.33;1:13:-5.31",
        "smiles": "*C(=O)OC1CC2CCC(C1)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lead oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Lead oxide",
            "KEGG: C17379"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2OPb",
        "id": "cpd17513",
        "inchikey": "XIGSEFJCUIAIOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lead oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[PbH6+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacetylaminoazotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: Diacetylaminoazotoluene; Pellidole; Periphermine",
            "KEGG: C17380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.16,
        "deltagerr": 6.72,
        "formula": "C18H19N3O2",
        "id": "cpd17514",
        "inchikey": "YIEDSISPYKQADU-FMQUCBEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pellidole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.94;1:22:19.82",
        "pkb": "1:8:0.41;1:9:-3.92;1:19:-2.05;1:21:-8.55",
        "smiles": "CC(=O)N(C(C)=O)c1ccc(/N=N/c2ccccc2C)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroxyaluminum",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroxyaluminum",
            "KEGG: C17381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2AlO2",
        "id": "cpd17515",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dihydroxyaluminum",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrous lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrous lactate",
            "KEGG: C17382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.26,
        "deltagerr": 0.21,
        "formula": "C6H10FeO6",
        "id": "cpd17516",
        "inchikey": "DKKCQDROTDCQOR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ferrous lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.75;1:12:13.35",
        "pkb": "1:1:-3.65;1:4:-6.81;1:11:-7.63;1:12:-3.65",
        "smiles": "CC(O)C(=O)O[Fe]OC(=O)C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobaltous sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobaltous sulfate",
            "KEGG: C17383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "CoO4S",
        "id": "cpd17517",
        "inchikey": "KTVIXTQDYHMGHF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cobaltous sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-3.03;1:5:1.90;2:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[Co+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citronellal",
        "abstract_compound": null,
        "aliases": [
            "Name: Citronellal",
            "KEGG: C17384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.75,
        "deltagerr": 0.89,
        "formula": "C10H18O",
        "id": "cpd17518",
        "inchikey": "NEHNMFOYXAPHSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Citronellal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.18",
        "pkb": "1:8:-6.95",
        "smiles": "CC(C)=CCCC(C)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxy-5-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxy-5-nitrophenol; 2-hydroxy-4-nitroanisole; 5-Nitroguaiacol; DNAN",
            "KEGG: C17385",
            "MetaCyc: CPD-17564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO4",
        "id": "cpd17519",
        "inchikey": "KXKCTSZYNCDFFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5-Nitroguaiacol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.38",
        "pkb": "1:7:-5.24;1:8:-4.93",
        "smiles": "COc1ccc([N+](=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxy-4-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxy-4-nitrophenol; 4-Nitroguaiacol",
            "KEGG: C17386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO4",
        "id": "cpd17520",
        "inchikey": "IZLVFLOBTPURLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-Nitroguaiacol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.58",
        "pkb": "1:10:-6.28;1:11:-4.92",
        "smiles": "COc1cc([N+](=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycleanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycleanine",
            "KEGG: C17387"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H44N2O6",
        "id": "cpd17521",
        "inchikey": "ANOXEUSGZWSCQL-LOYHVIPDSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cycleanine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:8.21;1:24:-4.38;1:32:7.60;1:35:-6.14;1:39:-4.78;1:40:-5.09;1:41:-5.71;1:42:-5.39",
        "smiles": "COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3[NH+](C)CC2)CC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Galacturonic acid calcium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Galacturonic acid calcium salt",
            "KEGG: C17388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -172.61,
        "deltagerr": 0.32,
        "formula": "C12H18CaO14",
        "id": "cpd17522",
        "inchikey": "ILJIJWPWFKABMW-VMWPPAERSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "L-Galacturonic acid calcium salt",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.27;1:8:15.28;1:9:13.43;1:10:11.30;1:22:11.80;1:23:14.72;1:24:13.94;1:25:12.73",
        "pkb": "1:7:-3.89;1:8:-3.69;1:9:-3.73;1:10:-4.24;1:22:-4.24;1:23:-3.73;1:24:-3.69;1:25:-3.89",
        "smiles": "O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinc lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinc lactate",
            "KEGG: C17389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.26,
        "deltagerr": 0.21,
        "formula": "C6H10O6Zn",
        "id": "cpd17523",
        "inchikey": "CANRESZKMUPMAE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Zinc lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.75;1:12:13.35",
        "pkb": "1:3:-6.81;1:4:-3.65;1:11:-7.63;1:12:-3.65",
        "smiles": "CC(O)C(=O)O[Zn]OC(=O)C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polybutene",
        "abstract_compound": null,
        "aliases": [
            "Name: Polybutene",
            "KEGG: C17390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8",
        "id": "cpd17524",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Polybutene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sakuranin",
        "abstract_compound": null,
        "aliases": [
            "Name: NSC 407308; Sakuranin; sakuranin",
            "KEGG: C17391",
            "MetaCyc: CPD-13510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -257.64,
        "deltagerr": 3.16,
        "formula": "C22H24O10",
        "id": "cpd17525",
        "inchikey": "NEPMMBQHELYZIW-GKLMPROBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sakuranin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.64;1:18:9.47;1:29:14.94;1:30:14.38;1:31:12.20;1:32:13.19",
        "pkb": "1:17:-4.99;1:18:-5.96;1:23:-4.27;1:29:-2.98;1:30:-3.68;1:31:-3.95;1:32:-3.65",
        "smiles": "COc1cc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium sulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium sulfide",
            "KEGG: C17392"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -6.66,
        "deltagerr": 0.5,
        "formula": "HCaS",
        "id": "cpd17526",
        "inchikey": "QSLZFPQJJGGNFN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Calcium sulfide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Ca+2].[SH-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl hesperidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl hesperidin",
            "KEGG: C17393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.21,
        "deltagerr": 3.21,
        "formula": "C29H36O15",
        "id": "cpd17527",
        "inchikey": "GUMSHIGGVOJLBP-SLRPQMTOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Methyl hesperidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.91;1:16:15.78;1:20:8.64;1:23:13.01;1:24:14.98;1:40:14.45;1:41:12.44;1:43:13.52",
        "pkb": "1:7:-3.95;1:20:-5.11;1:23:-3.65;1:24:-3.68;1:40:-3.68;1:41:-3.95;1:43:-3.61",
        "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Karounidiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Karounidiol",
            "KEGG: C17394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.99,
        "deltagerr": 12.62,
        "formula": "C30H48O2",
        "id": "cpd17528",
        "inchikey": "UIXJVDGAGQPTFR-ZSBHZPGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Karounidiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.62;1:31:18.22",
        "pkb": "1:25:-0.68;1:31:-1.49",
        "smiles": "CC1(C)[C@H](O)CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clavamycin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Clavamycin F",
            "KEGG: C17395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.56,
        "deltagerr": 2.17,
        "formula": "C15H24N4O7",
        "id": "cpd17529",
        "inchikey": "LSRMHWSOHWFVGB-PELMRAPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clavamycin F",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.88;1:12:3.35;1:13:12.44;1:20:13.58;1:23:15.46",
        "pkb": "1:16:-3.83;1:18:8.14;1:20:-3.55;1:26:-1.42",
        "smiles": "CC(=O)NCCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(O)[C@H]1CN2C(=O)C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epithienamycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Epithienamycin B",
            "KEGG: C17396"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -7.31,
        "deltagerr": 2.54,
        "formula": "C13H15N2O5S",
        "id": "cpd17530",
        "inchikey": "PRPNUZWHFGSGRV-NJFHWYBASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Epithienamycin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.65;1:15:15.04;1:18:13.99",
        "pkb": "1:9:-9.29;1:15:-2.80;1:21:-5.59",
        "smiles": "CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epithienamycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Epithienamycin C",
            "KEGG: C17397"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.34,
        "deltagerr": 2.46,
        "formula": "C13H17N2O5S",
        "id": "cpd17531",
        "inchikey": "VUDXUIMGYZQRKK-SKWCMTHISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Epithienamycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.71;1:15:14.88;1:18:15.69",
        "pkb": "1:9:-9.27;1:15:-2.80;1:21:-1.58",
        "smiles": "CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@H](C)O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epithienamycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Epithienamycin D",
            "KEGG: C17398"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -7.31,
        "deltagerr": 2.54,
        "formula": "C13H15N2O5S",
        "id": "cpd17532",
        "inchikey": "PRPNUZWHFGSGRV-RZFSBTTISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Epithienamycin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.22;1:12:3.65;1:15:15.04;1:18:13.99",
        "pkb": "1:9:-9.29;1:15:-2.80;1:21:-5.59",
        "smiles": "CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@H](C)O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epithienamycin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Epithienamycin F",
            "KEGG: C17399"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -246.74,
        "deltagerr": 2.04,
        "formula": "C13H16N2O8S2",
        "id": "cpd17533",
        "inchikey": "HZYSJDYRQDXUAB-IONOHQLYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Epithienamycin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:16.86;1:12:3.31;1:18:15.20;1:23:-2.04",
        "pkb": "1:9:-9.37;1:21:-1.40",
        "smiles": "CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asparenomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Asparenomycin A",
            "KEGG: C17400"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H15N2O6S",
        "id": "cpd17534",
        "inchikey": "KJQZKTFSANMFQJ-RPGQRGOQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Asparenomycin A",
        "notes": [
            "GC"
        ],
        "pka": "1:12:2.29;1:18:13.99;1:23:15.12",
        "pkb": "1:9:-4.73;1:21:-5.76;1:22:-8.93;1:23:-2.76",
        "smiles": "CC(=O)N/C=C/S(=O)C1=C(C(=O)[O-])N2C(=O)/C(=C(\\C)CO)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobalt-factor III",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-factor III; cobalt-factor III",
            "KEGG: C17401",
            "MetaCyc: COBALT-FACTOR-III"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H38CoN4O16",
        "id": "cpd17535",
        "inchikey": "RQHZZQLPDALGEQ-CYGMIEPJSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cobalt-factor III",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.34;1:24:3.86;1:32:4.71;1:44:3.44;1:50:3.19;1:56:4.08;1:58:2.81;1:61:3.66",
        "pkb": "",
        "smiles": "C/C1=C2/N=C(/C=C3\\N4[Co]n5c(c(CCC(=O)[O-])c(CC(=O)[O-])c51)/C=C1\\N=C(/C=C\\4[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CC(=O)[O-])=C1CCC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin F",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pentenylpenicillin; Penicillin F",
            "KEGG: C17402"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.94,
        "deltagerr": 1.89,
        "formula": "C14H19N2O4S",
        "id": "cpd17536",
        "inchikey": "QRLCJUNAKLMRGP-ZTWGYATJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Penicillin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.62;1:13:12.22",
        "pkb": "1:15:-6.63;1:16:-2.04",
        "smiles": "CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin K",
        "abstract_compound": null,
        "aliases": [
            "Name: Penicillin A; Penicillin K; heptylpenicillin; octanoylpenicillin; penicillin K",
            "KEGG: C17403",
            "MetaCyc: CPD-9122"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.06,
        "deltagerr": 1.89,
        "formula": "C16H25N2O4S",
        "id": "cpd17537",
        "inchikey": "XVASOOUVMJAZNJ-MBNYWOFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Penicillin K",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.60;1:13:12.40",
        "pkb": "1:15:-6.63;1:16:-1.57",
        "smiles": "CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin X",
        "abstract_compound": null,
        "aliases": [
            "Name: Penicillin X",
            "KEGG: C17404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.39,
        "deltagerr": 2.0,
        "formula": "C16H17N2O5S",
        "id": "cpd17538",
        "inchikey": "AZCVBVRUYHKWHU-MBNYWOFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Penicillin X",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.52;1:13:12.18;1:24:9.50",
        "pkb": "1:15:-6.68;1:16:-2.76;1:24:-5.96",
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penicillin O",
        "abstract_compound": null,
        "aliases": [
            "Name: Penicillin O",
            "KEGG: C17405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.45,
        "deltagerr": 1.99,
        "formula": "C13H17N2O4S2",
        "id": "cpd17539",
        "inchikey": "QULKGELYPOJSLP-WCABBAIRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Penicillin O",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:14.47;1:11:3.50;1:13:12.07",
        "pkb": "1:15:-6.85;1:16:-3.83",
        "smiles": "C=CCSCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chinese gallotannin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chinese gallotannin; Tannic_acid; tannic acid",
            "KEGG: C17409",
            "MetaCyc: CPD-17778"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1440.18,
        "deltagerr": 14.15,
        "formula": "C76H52O46",
        "id": "cpd17540",
        "inchikey": "LRBQNJMCXXYXIU-PPKXGCFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Chinese gallotannin",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.86;1:38:7.61;1:46:10.25;1:57:8.06;1:67:8.95;1:78:8.46;1:89:9.56;1:110:9.28",
        "pkb": "1:27:-4.77;1:38:-6.71;1:46:-4.77;1:57:-6.71;1:67:-4.77;1:78:-6.71;1:89:-4.77;1:110:-4.77",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Platycodin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Platycodin D",
            "KEGG: C17410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -886.81,
        "deltagerr": 14.67,
        "formula": "C57H92O28",
        "id": "cpd17541",
        "inchikey": "CYBWUNOAQPMRBA-NDTOZIJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Platycodin D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:13.79;1:50:14.28;1:60:12.62;1:67:12.30;1:74:11.53;1:77:11.97;1:78:13.36;1:79:12.98",
        "pkb": "1:49:-3.68;1:50:-3.95;1:60:-3.95;1:67:-3.95;1:74:-4.04;1:77:-4.03;1:78:-3.68;1:79:-3.68",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-Methylpsychotrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1',2'-Dehydroemetin; o-Methylpsychotrine",
            "KEGG: C17411"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.13,
        "deltagerr": 3.99,
        "formula": "C29H39N2O4",
        "id": "cpd17542",
        "inchikey": "FBRKYRSUSJWLHH-HMHJJOSWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "o-Methylpsychotrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:8.65;1:15:-5.23;1:17:-5.86;1:24:6.25;1:32:-7.17;1:33:-6.53",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Shikonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Shikonin",
            "KEGG: C17412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.04,
        "deltagerr": 2.87,
        "formula": "C16H16O5",
        "id": "cpd17543",
        "inchikey": "NEZONWMXZKDMKF-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Shikonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.50;1:20:10.29;1:21:14.30",
        "pkb": "1:8:-9.37;1:11:-7.40;1:19:-5.57;1:20:-5.56;1:21:-3.11",
        "smiles": "CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetylshikonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetylshikonin; acetylshikonin",
            "KEGG: C17413",
            "MetaCyc: CPD-19545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.43,
        "deltagerr": 2.95,
        "formula": "C18H18O6",
        "id": "cpd17544",
        "inchikey": "WNFXUXZJJKTDOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Acetylshikonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.50;1:20:10.29",
        "pkb": "1:8:-9.40;1:11:-7.57;1:19:-5.57;1:20:-5.56;1:23:-6.87",
        "smiles": "CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutylshikonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobutylshikonin; Isobutyrylshikonin",
            "KEGG: C17414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.42,
        "deltagerr": 3.02,
        "formula": "C20H22O6",
        "id": "cpd17545",
        "inchikey": "BVRYLTBIGIAADD-MRXNPFEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isobutylshikonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.50;1:20:10.29",
        "pkb": "1:8:-9.40;1:11:-7.60;1:19:-5.57;1:20:-5.56;1:24:-6.92",
        "smiles": "CC(C)=CC[C@@H](OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta,beta-Dimethylacrylshikonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dmask; beta,beta-Dimethylacrylshikonin",
            "KEGG: C17415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.59,
        "deltagerr": 3.14,
        "formula": "C21H22O6",
        "id": "cpd17546",
        "inchikey": "BATBOVZTQBLKIL-QGZVFWFLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dmask",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.50;1:20:10.29",
        "pkb": "1:8:-9.39;1:11:-7.52;1:19:-5.57;1:20:-5.56;1:23:-6.72",
        "smiles": "CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Astrapterocarpan",
        "abstract_compound": null,
        "aliases": [
            "Name: (6aR,11aR)-3-Hydroxy-9,10-dimethoxypterocarpan; Astrapterocarpan",
            "KEGG: C17416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.44,
        "deltagerr": 3.71,
        "formula": "C17H16O5",
        "id": "cpd17547",
        "inchikey": "UOVGCLXUTLXAEC-WFASDCNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Astrapterocarpan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.42",
        "pkb": "1:4:-5.69;1:11:-4.32;1:18:-5.72;1:19:-4.79;1:21:-5.19",
        "smiles": "COc1ccc2c(c1OC)O[C@H]1c3ccc(O)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Onjisaponin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Onjisaponin F; Polygalasaponin XXXI",
            "KEGG: C17417"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -1069.9,
        "deltagerr": 15.68,
        "formula": "C75H111O36",
        "id": "cpd17548",
        "inchikey": "HDLNHPZHTNFCNP-JJEFWQELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Onjisaponin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:13.10;1:55:12.77;1:57:12.22;1:63:4.17;1:88:11.92;1:89:11.50;1:107:12.48;1:110:13.56",
        "pkb": "1:17:-3.95;1:55:-3.70;1:57:-3.95;1:88:-4.03;1:89:-4.04;1:107:-3.95;1:110:-3.95",
        "smiles": "COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)[O-])[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Genisteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Genisteine; Genisteine-alkaloid; alpha-Isosparteine",
            "KEGG: C17418"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28N2",
        "id": "cpd17549",
        "inchikey": "SLRCCWJSBJZJBV-BYNSBNAKSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Genisteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:9.16;1:12:7.24",
        "smiles": "C1CC[NH+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@H]34)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasapogenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Soyasapogenol A; soyasapogenol A",
            "KEGG: C17419",
            "MetaCyc: CPD-13251",
            "PlantCyc: CPD-13251",
            "SoyCyc: CPD-13251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.23,
        "deltagerr": 12.61,
        "formula": "C30H50O4",
        "id": "cpd17550",
        "inchikey": "CDDWAYFUFNQLRZ-HAVOGERZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Soyasapogenol A",
        "notes": [
            "GC"
        ],
        "pka": "1:26:13.41;1:29:14.88;1:30:15.41;1:31:14.37",
        "pkb": "1:26:-3.35;1:29:-2.96;1:30:-2.79;1:31:-3.34",
        "smiles": "CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasapogenol E",
        "abstract_compound": null,
        "aliases": [
            "Name: Soyasapogenol E; soyasapogenol E",
            "AraCyc: CPD-9482",
            "CornCyc: CPD-9482",
            "KEGG: C17420",
            "MaizeCyc: CPD-9482",
            "MetaCyc: CPD-9482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.83,
        "deltagerr": 12.64,
        "formula": "C30H48O3",
        "id": "cpd17551",
        "inchikey": "FNRBOAGVUNHDIL-LMZUXBMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Soyasapogenol E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:14.49;1:31:15.27",
        "pkb": "1:30:-2.96;1:31:-2.79;1:32:-7.49",
        "smiles": "CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasapogenol F",
        "abstract_compound": null,
        "aliases": [
            "Name: Soyasapogenol B1; Soyasapogenol F",
            "KEGG: C17421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.57,
        "deltagerr": 12.66,
        "formula": "C30H50O3",
        "id": "cpd17552",
        "inchikey": "FAQHDLWADGCEMS-ZMNQYPNASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Soyasapogenol F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.49;1:30:15.27",
        "pkb": "1:29:-2.96;1:30:-2.79;1:31:-0.48",
        "smiles": "CC1(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasapogenol C",
        "abstract_compound": null,
        "aliases": [
            "Name: Sapogenol C; Soyasapogenol C",
            "KEGG: C17422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.99,
        "deltagerr": 12.62,
        "formula": "C30H48O2",
        "id": "cpd17553",
        "inchikey": "VNGUCOGHCJHFID-FLZFTVBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sapogenol C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.49;1:30:15.27",
        "pkb": "1:29:-2.96;1:30:-2.79",
        "smiles": "CC1(C)C=C[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasapogenol D",
        "abstract_compound": null,
        "aliases": [
            "Name: Soyasapogenol D",
            "KEGG: C17423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.92,
        "deltagerr": 12.67,
        "formula": "C31H52O3",
        "id": "cpd17554",
        "inchikey": "JAQZKPHHLRTVCY-ZHRKTGFNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Soyasapogenol D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.49;1:30:15.27",
        "pkb": "1:29:-2.96;1:30:-2.79;1:31:-4.13",
        "smiles": "CO[C@@H]1CC(C)(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lindenenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Lindenenone",
            "KEGG: C17424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.33,
        "deltagerr": 4.84,
        "formula": "C15H16O2",
        "id": "cpd17555",
        "inchikey": "JWUZQAFWZLAXJS-FCHSOHFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lindenenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-2.84;1:14:-7.70",
        "smiles": "CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)[C@@H]2C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Linderalactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Linderalactone",
            "KEGG: C17425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H16O3",
        "id": "cpd17556",
        "inchikey": "LWCKQMHMTSRRAA-VVOKDJNJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Linderalactone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.31",
        "pkb": "1:13:-2.82;1:18:-6.90",
        "smiles": "C/C1=C\\CCC2=C[C@@H](OC2=O)c2c(C)coc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicentrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dicentrine",
            "KEGG: C17426"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22NO4",
        "id": "cpd17557",
        "inchikey": "YJWBWQWUHVXPNC-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dicentrine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:6.98;1:19:-4.72;1:21:-5.22;1:23:-6.21;1:25:-5.65",
        "smiles": "COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)[NH+](C)CC4)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanokonol",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanokonol",
            "KEGG: C17427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.71,
        "deltagerr": 6.26,
        "formula": "C15H26O2",
        "id": "cpd17558",
        "inchikey": "SJKFIHGLULSUCA-SNPRPXQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kanokonol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.08",
        "pkb": "1:8:-7.48;1:15:-2.76",
        "smiles": "CC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanokoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanokoside A",
            "KEGG: C17428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -371.87,
        "deltagerr": 4.76,
        "formula": "C21H32O12",
        "id": "cpd17559",
        "inchikey": "CHSDMOZSQFIUGK-MZHNZBIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kanokoside A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.07;1:10:14.35;1:11:13.29;1:12:14.85;1:25:15.38;1:26:12.66",
        "pkb": "1:4:-4.60;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:23:-3.99;1:25:-3.12;1:26:-3.84",
        "smiles": "CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanokoside B",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanokoside B; Suspensolide F",
            "KEGG: C17429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -388.35,
        "deltagerr": 3.12,
        "formula": "C21H34O12",
        "id": "cpd17560",
        "inchikey": "HOCKGUMMVOPFFC-RHMPUOGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kanokoside B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.08;1:10:14.20;1:11:13.29;1:12:15.55;1:24:15.03;1:25:12.69;1:33:14.63",
        "pkb": "1:4:-4.37;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:24:-3.11;1:25:-3.79;1:33:-3.28",
        "smiles": "CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@](O)(CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanokoside C",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanokoside C",
            "KEGG: C17430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -530.35,
        "deltagerr": 5.8,
        "formula": "C27H42O17",
        "id": "cpd17561",
        "inchikey": "ZTHFWSGQXKJHJD-WWSDMLAVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kanokoside C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.83;1:10:15.38;1:11:13.09;1:24:14.86;1:25:12.68;1:39:14.39;1:42:13.53;1:43:12.29",
        "pkb": "1:7:-3.95;1:10:-3.68;1:11:-3.65;1:24:-3.12;1:25:-3.84;1:39:-3.68;1:42:-3.65;1:43:-3.95",
        "smiles": "CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kanokoside D",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanokoside D",
            "KEGG: C17431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -507.66,
        "deltagerr": 4.51,
        "formula": "C27H44O16",
        "id": "cpd17562",
        "inchikey": "AKTRFOPOAKDICT-GHHIWPQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kanokoside D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.91;1:10:14.59;1:11:13.46;1:37:14.19;1:39:14.93;1:40:12.98;1:41:12.43;1:43:15.36",
        "pkb": "1:7:-3.95;1:10:-3.68;1:11:-3.65;1:37:-3.68;1:39:-2.98;1:40:-3.65;1:41:-3.95;1:43:-2.87",
        "smiles": "CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricosane",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricosane; n-tricosane; tricosane",
            "AraCyc: CPD-7947",
            "KEGG: C17433",
            "MetaCyc: CPD-7947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 497.52,
        "deltagerr": 2.0,
        "formula": "C23H48",
        "id": "cpd17563",
        "inchikey": "FIGVVZUWCLSUEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Tricosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ditrans,tricis-Hexaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans,poly-cis-Hexaprenyl diphosphate; di-trans,poly-cis-hexaprenyl diphosphate; ditrans,tricis-Hexaprenyl diphosphate; hexaprenyl diphosphate; hexaprenyl pyrophosphate; hexaprenyl-PP",
            "EcoCyc: CPD-9456",
            "KEGG: C17434",
            "MetaCyc: CPD-9456",
            "TS_Athaliana: met385_p",
            "iRS1563: M_C17434_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 179.23,
        "deltagerr": 3.48,
        "formula": "C30H50O7P2",
        "id": "cpd17564",
        "inchikey": "NGFSMHKFTZROKJ-SLKMIFNPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "ditrans,tricis-Hexaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-cis,6-cis,10-trans,14-trans-Geranylfarnesyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-cis, 10,14-trans-pentaprenyl diphosphate; 2-cis,6-cis,10-trans,14-trans-Geranylfarnesyl diphosphate; 2-cis,6-cis,10-trans,14-trans-Pentaprenyl diphosphate; di-trans,di-cis-pentaprenyl diphosphate; di-trans,poly-cis-Pentaprenyl diphosphate; ditrans,dicis-Pentaprenyl diphosphate",
            "EcoCyc: CPD-9457",
            "KEGG: C17435",
            "MetaCyc: CPD-9457",
            "TS_Athaliana: met386_p",
            "iRS1563: M_C17435_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 74.89,
        "deltagerr": 2.9,
        "formula": "C25H42O7P2",
        "id": "cpd17565",
        "inchikey": "JMVSBFJBMXQNJW-PSTDWBAXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "ditrans,dicis-Pentaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:7.42;1:3:1.77;1:7:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ditrans,tetracis-Heptaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans,poly-cis-Heptaprenyl diphosphate; di-trans,poly-cis-heptaprenyl diphosphate; ditrans,tetracis-Heptaprenyl diphosphate; heptaprenyl diphosphate; heptaprenyl pyrophosphate; heptaprenyl-PP",
            "EcoCyc: CPD-9455",
            "KEGG: C17436",
            "MetaCyc: CPD-9455",
            "TS_Athaliana: met387_p",
            "iRS1563: M_C17436_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 283.56,
        "deltagerr": 4.06,
        "formula": "C35H58O7P2",
        "id": "cpd17566",
        "inchikey": "LSJLEXWXRKTZAJ-KQKACQDCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "ditrans,tetracis-Heptaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ditrans,pentacis-Octaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans,poly-cis-Octaprenyl diphosphate; di-trans,poly-cis-octaprenyl diphosphate; ditrans,pentacis-Octaprenyl diphosphate; octaprenyl-PP",
            "EcoCyc: CPD-9454",
            "KEGG: C17437",
            "MetaCyc: CPD-9454",
            "TS_Athaliana: met388_p",
            "iRS1563: M_C17437_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 387.9,
        "deltagerr": 4.64,
        "formula": "C40H66O7P2",
        "id": "cpd17567",
        "inchikey": "IKKLDISSULFFQO-MXWMMQQISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "ditrans,pentacis-Octaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ditrans,hexacis-Nonaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans,poly-cis-Nonaprenyl diphosphate; di-trans,poly-cis-nonaprenyl diphosphate; ditrans,hexacis-Nonaprenyl diphosphate; nonaprenyl diphosphate; nonaprenyl pyrophosphate; nonaprenyl-PP",
            "EcoCyc: CPD-9453",
            "KEGG: C17438",
            "MetaCyc: CPD-9453",
            "TS_Athaliana: met389_p",
            "iRS1563: M_C17438_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 492.23,
        "deltagerr": 5.22,
        "formula": "C45H74O7P2",
        "id": "cpd17568",
        "inchikey": "IVLBHBFTRNVIAP-HUIBRQQWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "ditrans,hexacis-Nonaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrogeranylgeranyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrogeranylgeranyl diphosphate; dihydroGGPP; dihydrogeranylgeranyl diphosphate; dihydrogeranylgeranyl pyrophosphate; dihydrogeranylgeranyl-PP",
            "AraCyc: CPD-7002",
            "BrachyCyc: CPD-7002",
            "ChlamyCyc: CPD-7002",
            "KEGG: C17439",
            "MetaCyc: CPD-7002"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -376.71,
        "deltagerr": 1.67,
        "formula": "C20H36O7P2",
        "id": "cpd17569",
        "inchikey": "YJGANOFPASCZBK-WCNZLWBOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dihydrogeranylgeranyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:25:3.20;1:28:1.77;1:29:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC[C@@H](C)CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydrogeranylgeranyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrahydrogeranylgeranyl diphosphate; tetrahydroGGPP; tetrahydrogeranylgeranyl diphosphate; tetrahydrogeranylgeranyl pyrophosphate; tetrahydrogeranylgeranyl-PP",
            "AraCyc: CPD-7003",
            "BrachyCyc: CPD-7003",
            "ChlamyCyc: CPD-7003",
            "KEGG: C17440",
            "MetaCyc: CPD-7003"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -398.51,
        "deltagerr": 1.38,
        "formula": "C20H38O7P2",
        "id": "cpd17570",
        "inchikey": "VZBGWADXUJSBTI-PYDDKJGSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Tetrahydrogeranylgeranyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:25:3.20;1:28:1.77;1:29:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polygalacin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Polygalacin D",
            "KEGG: C17441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -850.58,
        "deltagerr": 14.66,
        "formula": "C57H92O27",
        "id": "cpd17571",
        "inchikey": "BDCUGHMNUOTFKX-DDRWPPTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Polygalacin D",
        "notes": [
            "GC",
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        ],
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        "name": "Alismol",
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            "GC",
            "EQ"
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        "pkb": "1:12:-0.78",
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        "source": "Primary Database"
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            "Name: Nupharidine",
            "KEGG: C17463"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C15H23NO2",
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        "pkb": "1:15:-3.11;1:18:3.26",
        "smiles": "C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](c3ccoc3)[N@@+]2([O-])C1",
        "source": "Primary Database"
    },
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        "abbreviation": "Nupharamine",
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            "KEGG: C17464"
        ],
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            "EQ"
        ],
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        "smiles": "C[C@@H]1CC[C@@H](c2ccoc2)[NH2+][C@H]1CCC(C)(C)O",
        "source": "Primary Database"
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        "abbreviation": "Parishin B",
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            "KEGG: C17465"
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            "EQU"
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        "abbreviation": "Parishin C",
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            "KEGG: C17466"
        ],
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        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroxybenzyl alcohol",
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        "aliases": [
            "BiGG: 4hba"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "p-Hydroxybenzyl alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "Methylprotodioscin",
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            "Name: Methylprotodioscin",
            "KEGG: C17468"
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        "name": "Methylprotodioscin",
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        "source": "Primary Database"
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    {
        "abbreviation": "Pseudoprotodioscin",
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            "KEGG: C17469"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Asparasaponin II",
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            "Name: Asparasaponin II",
            "KEGG: C17470"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ophiopogonone A",
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        "aliases": [
            "Name: Ophiopogonone A",
            "KEGG: C17471"
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        "pka": "1:11:6.95;1:13:8.46",
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        "smiles": "Cc1c([O-])cc2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ophiopogonone B",
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            "KEGG: C17472"
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        "pkb": "1:10:-5.44;1:11:-7.67;1:13:-6.36;1:14:-8.21;1:22:-4.71",
        "smiles": "COc1ccc(Cc2coc3cc([O-])c(C)c(O)c3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylophiopogonone A",
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            "Name: Methylophiopogonone A",
            "KEGG: C17473"
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        "name": "Methylophiopogonone A",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylophiopogonone B",
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        "name": "Methylophiopogonone B",
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        "source": "Primary Database"
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        "abbreviation": "Ophiopogonanone A",
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            "KEGG: C17475"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Osthenol-7-O-beta-D-gentiobioside",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galacturonic acid calcium salt",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium oxalate",
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        "pka": "1:3:1.36;1:5:4.11;2:1:3.09",
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        "smiles": "O=C([O-])C(=O)[O-].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fraxidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxy-6,7-dimethoxy-2H-1-benzopyran-2-one; Fraxidin",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Isofraxidin",
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        "aliases": [
            "Name: 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one; Isofraxidin",
            "KEGG: C17480"
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        "abbreviation": "sec-o-Glucosylhamaudol",
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        "pkb": "1:9:-6.29;1:11:-6.27",
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        "abbreviation": "Platycodin C",
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        "abbreviation": "Furanogermenone",
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        "abbreviation": "(4S,5S)-(+)-Germacrone 4,5-epoxide",
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        "abbreviation": "Zedoarol",
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        "abbreviation": "13-Hydroxygermacrone",
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            "KEGG: C17491"
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        "pka": "1:10:16.43;1:13:15.08",
        "pkb": "1:13:-2.75;1:15:-5.75",
        "smiles": "C/C(CO)=C1\\C/C=C(\\C)CC/C=C(\\C)CC1=O",
        "source": "Primary Database"
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        "abbreviation": "Curcumenone",
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            "KEGG: C17492"
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        "pka": "1:16:19.64",
        "pkb": "1:8:-4.47;1:17:-7.27",
        "smiles": "CC(=O)CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C",
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    },
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        "abbreviation": "Curdione",
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        "smiles": "C/C1=C\\CC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1",
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        "abbreviation": "Turmerone",
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            "Name: Turmerone",
            "KEGG: C17494"
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        "formula": "C15H22O",
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        "pkb": "1:14:-4.37",
        "smiles": "CC(C)=CC(=O)C[C@H](C)C1=CCC(C)=CC1",
        "source": "Primary Database"
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    {
        "abbreviation": "(8)-Gingerol",
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        "aliases": [
            "Name: (8)-Gingerol; [8]-Gingerol",
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        "id": "cpd17621",
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        "pka": "1:7:9.95;1:17:15.09",
        "pkb": "1:7:-5.10;1:8:-4.89;1:15:-7.40;1:17:-2.76",
        "smiles": "CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
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    {
        "abbreviation": "(10)-Gingerol",
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            "KEGG: C17496"
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        "formula": "C21H34O4",
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        "inchikey": "AIULWNKTYPZYAN-SFHVURJKSA-N",
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        "pkb": "1:7:-5.10;1:8:-4.89;1:15:-7.40;1:17:-2.76",
        "smiles": "CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zingerone",
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            "Name: Vanillylacetone; Zingerone; Zingiberone; [0]-Paradol",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 46.22,
        "deltagerr": 1.16,
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        "linked_compound": null,
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        "name": "Zingerone",
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            "EQU"
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        "pka": "1:11:9.95;1:13:19.59",
        "pkb": "1:9:-4.89;1:11:-5.10;1:14:-7.28",
        "smiles": "COc1cc(CCC(C)=O)ccc1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Galanolactone",
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        "id": "cpd17624",
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        "linked_compound": null,
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        "name": "Galanolactone",
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        "pkb": "1:18:-6.86;1:19:-4.20",
        "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(CO1)[C@@H]2C/C=C1\\CCOC1=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Notopterol",
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            "Name: Notopterol",
            "KEGG: C17499"
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        "id": "cpd17625",
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        "smiles": "CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12",
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        "abbreviation": "6-Iminocyclohexa-2,4-dienone",
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            "Name: 1,2-Benzoquinone monoimine; 1,2-benzoquinone monoimine; 6-Iminocyclohexa-2,4-dienone; 6-iminocyclohexa-2,4-dien-1-one",
            "KEGG: C17500",
            "MetaCyc: CPD-14152"
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        "charge": 0,
        "comprised_of": null,
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        "name": "1,2-Benzoquinone monoimine",
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        "pkb": "1:7:6.04",
        "smiles": "N=C1C=CC=CC1=O",
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    },
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        "abbreviation": "Cyperotundone",
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            "KEGG: C17501"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Cyperenone",
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        "pka": "",
        "pkb": "1:16:-4.92",
        "smiles": "CC1=C2CC3CCC(C)C2(CC1=O)C3(C)C",
        "source": "Primary Database"
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        "abbreviation": "Sugetriol",
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        "aliases": [
            "Name: Sugetriol",
            "KEGG: C17502"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "pka": "1:16:14.60;1:17:14.05;1:18:15.15",
        "pkb": "1:16:-2.99;1:17:-3.11;1:18:-2.84",
        "smiles": "CC1=C2[C@@H](O)[C@H]3C[C@H](O)[C@@H](C)C2(C[C@@H]1O)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cnidilin",
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        "aliases": [
            "Name: Cnidilin; Isophellopterin",
            "KEGG: C17503"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.23,
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        "inchikey": "NNDOCYLWULORAM-UHFFFAOYSA-N",
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        "is_core": 1,
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        "name": "Cnidilin",
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        "pka": "",
        "pkb": "1:12:-2.87;1:14:-7.06;1:15:-4.73;1:16:-5.34",
        "smiles": "COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugeonol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sugeonol",
            "KEGG: C17504"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O2",
        "id": "cpd17630",
        "inchikey": "BOBZQUWDNGGBHD-PYXYLQBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sugeonol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.27",
        "pkb": "1:16:-5.96;1:17:-3.12",
        "smiles": "CC1=C2[C@@H](O)[C@H]3CC[C@@H](C)C2(CC1=O)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyperene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Cyperene; (-)-cyperene; Cyperene",
            "KEGG: C17505",
            "MetaCyc: CPD-8812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd17631",
        "inchikey": "RTBLDXVIGWSICW-JMSVASOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cyperene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugeonyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sugeonyl acetate",
            "KEGG: C17506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O3",
        "id": "cpd17632",
        "inchikey": "FHGRIGPOCXOGPU-LUBMOKJXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sugeonyl acetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-6.02;1:20:-7.30",
        "smiles": "CC(=O)O[C@@H]1C2=C(C)C(=O)CC23[C@H](C)CC[C@H]1C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmatoside G",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmatoside G",
            "KEGG: C17507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -274.23,
        "deltagerr": 6.98,
        "formula": "C25H32O10",
        "id": "cpd17633",
        "inchikey": "YROXDMYKXGMKSM-YUOSKFACSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Palmatoside G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.91;1:32:14.42;1:33:12.21;1:34:13.20;1:35:15.03",
        "pkb": "1:3:-2.86;1:24:-4.09;1:30:-4.94;1:32:-3.68;1:33:-3.95;1:34:-3.65;1:35:-2.98",
        "smiles": "C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=CC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isocolumbin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isocolumbin",
            "KEGG: C17508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22O6",
        "id": "cpd17634",
        "inchikey": "AALLCALQGXXWNA-VBFYFJBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isocolumbin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.62",
        "pkb": "1:3:-2.89;1:19:-4.28;1:23:-7.65;1:25:-6.96",
        "smiles": "C[C@]12CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@H]1[C@@H]1C=C[C@@]2(O)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thymine dimer",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclobutadithymine (in DNA); T-T dimer; Thymine dimer; cis-syn Thymine dimer",
            "KEGG: C17509"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H39N4O25P4R2",
        "id": "cpd17635",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "T-T dimer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Two thymine residues (in DNA)",
        "abstract_compound": null,
        "aliases": [
            "Name: Two adjacent thymine residues (in DNA); Two thymine residues (in DNA)",
            "KEGG: C17510"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H39N4O25P4R2",
        "id": "cpd17636",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Two thymine residues (in DNA)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylanthranilamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methyl-2-aminobenzamide; N-Methylanthranilamide",
            "KEGG: C17512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.18,
        "deltagerr": 0.88,
        "formula": "C8H10N2O",
        "id": "cpd17637",
        "inchikey": "KIMWOULVHFLJIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Methylanthranilamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.32",
        "pkb": "1:8:-2.05;1:11:2.83",
        "smiles": "CNC(=O)c1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-gentiobiosyl beta-D-glucosyl crocetin; crocetin gentiobiosylglucosyl ester; trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester",
            "CornCyc: CPD-8665",
            "KEGG: C17513",
            "MetaCyc: CPD-8665",
            "PlantCyc: CPD-8665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.15,
        "deltagerr": 3.34,
        "formula": "C38H54O19",
        "id": "cpd17638",
        "inchikey": "CZSBHMFVVLYIQQ-DRVLGOCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.54;1:41:13.94;1:43:12.57;1:44:13.00;1:45:12.19;1:53:15.07;1:55:11.75;1:56:13.42",
        "pkb": "1:31:-3.68;1:41:-3.68;1:43:-3.95;1:44:-3.65;1:45:-3.96;1:53:-3.68;1:55:-3.96;1:56:-3.65",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-o-Galloylbergenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-o-Galloylbergenin",
            "KEGG: C17514"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -405.03,
        "deltagerr": 3.48,
        "formula": "C21H20O13",
        "id": "cpd17639",
        "inchikey": "QKSHSFQTWCKTFV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-o-Galloylbergenin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.75;1:18:12.95;1:20:8.73;1:22:10.06;1:32:11.31;1:33:13.79;1:34:7.99",
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        "smiles": "COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsi-amide",
        "abstract_compound": null,
        "aliases": [
            "Name: CAP-A; Capsi-amide; N-(13-Methyltetradecyl)acetamide",
            "KEGG: C17515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 324.3,
        "deltagerr": 1.28,
        "formula": "C17H35NO",
        "id": "cpd17640",
        "inchikey": "AMLDBWWQKYLAHJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "CAP-A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.45",
        "pkb": "1:16:-1.42",
        "smiles": "CC(=O)NCCCCCCCCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsianside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsianside A",
            "KEGG: C17516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 341.49,
        "deltagerr": 5.66,
        "formula": "C76H124O33",
        "id": "cpd17641",
        "inchikey": "KUPGGXGLYVOMMG-LABPGZLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Capsianside A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:13.29;1:42:11.67;1:61:12.95;1:62:14.27;1:64:12.65;1:93:13.76;1:94:12.07;1:108:12.37",
        "pkb": "1:23:-3.69;1:42:-3.95;1:61:-3.69;1:62:-3.68;1:64:-3.95;1:93:-3.68;1:94:-3.95;1:108:-3.95",
        "smiles": "C=C[C@](C)(CC/C=C(\\C)CC/C=C(\\C)C[C@@H](O)/C=C(\\C)C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC/C(C)=C\\CC/C(C)=C/CC/C(C)=C/CC[C@@](C)(C=C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Terpineol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Terpineol",
            "KEGG: C17517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.64,
        "deltagerr": 1.8,
        "formula": "C10H18O",
        "id": "cpd17642",
        "inchikey": "RUJPNZNXGCHGID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-Terpineol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.00",
        "pkb": "1:11:-1.05",
        "smiles": "C=C(C)C1CCC(C)(O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Terpineol",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Terpineol",
            "KEGG: C17518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.84,
        "deltagerr": 1.66,
        "formula": "C10H18O",
        "id": "cpd17643",
        "inchikey": "NNRLDGQZIVUQTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "gamma-Terpineol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.04",
        "pkb": "1:11:-1.03",
        "smiles": "CC(C)=C1CCC(C)(O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amaroswerin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amaroswerin",
            "KEGG: C17519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -382.22,
        "deltagerr": 4.72,
        "formula": "C29H30O14",
        "id": "cpd17644",
        "inchikey": "UZYZCCWBBBCDAD-WCYQFIIKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Amaroswerin",
        "notes": [
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        ],
        "pka": "1:12:13.33;1:37:9.68;1:38:10.42;1:39:8.44;1:41:12.61;1:42:14.08;1:43:14.82",
        "pkb": "1:12:-3.53;1:17:-4.39;1:37:-5.50;1:38:-4.02;1:39:-5.78;1:41:-3.69;1:42:-3.65;1:43:-2.98",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-o-Galloylbergenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-o-Galloylbergenin",
            "KEGG: C17520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -405.03,
        "deltagerr": 3.48,
        "formula": "C21H20O13",
        "id": "cpd17645",
        "inchikey": "CDRRULDABVKKHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "11-o-Galloylbergenin",
        "notes": [
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        "pka": "1:17:13.66;1:18:14.31;1:20:8.73;1:22:10.06;1:32:12.72;1:33:11.30;1:34:7.99",
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        "smiles": "COc1c(O)cc2c(c1O)C1OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C1OC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mallotinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Mallotinic acid",
            "KEGG: C17521"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H24O23",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mallotinic acid",
        "notes": [
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        ],
        "pka": "1:43:8.20;1:46:6.85;1:47:7.70;1:49:8.75;1:50:13.45;1:54:3.45;1:56:10.93;1:57:9.63",
        "pkb": "1:43:-6.71;1:46:-6.53;1:47:-6.77;1:49:-6.73;1:50:-6.17;1:56:-6.77;1:57:-6.41",
        "smiles": "O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)[O-])cc(O)c(O)c4O)c(O)c3[O-])C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Mallogenin-3-o-alpha-L-rhamnopyranoside; Malloside",
            "KEGG: C17522"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 9.92,
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        "linked_compound": null,
        "mass": null,
        "name": "Malloside",
        "notes": [
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        ],
        "pka": "1:20:14.06;1:22:7.18;1:34:13.22;1:36:14.64;1:37:12.22;1:38:15.18",
        "pkb": "1:20:-3.17;1:27:-4.07;1:29:-4.93;1:34:-3.61;1:36:-3.68;1:37:-3.95;1:38:-2.84",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Panoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Panogenin-3-o-alpha-L-rhamnopyranoside; Panoside",
            "KEGG: C17523"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 9.93,
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        "mass": null,
        "name": "Panoside",
        "notes": [
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        "pka": "1:19:14.97;1:21:14.02;1:23:7.18;1:35:13.21;1:37:14.55;1:38:12.22;1:39:15.44",
        "pkb": "1:19:-2.85;1:21:-3.17;1:28:-4.36;1:35:-3.61;1:37:-3.68;1:38:-3.95;1:39:-2.76",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
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        "abbreviation": "Corotoxigenin-3-o-alpha-L-rhamnopyranoside",
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        "aliases": [
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        "abbreviation": "Rengyol",
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            "KEGG: C17527"
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        "pkb": "1:8:-2.69;1:10:-2.93;1:11:-2.41",
        "smiles": "OCC[C@]1(O)CC[C@@H](O)CC1",
        "source": "Primary Database"
    },
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        "abbreviation": "beta-Hydroxyacteoside",
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        "aliases": [
            "Name: beta-Hydroxyacteoside",
            "KEGG: C17528"
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        "source": "Primary Database"
    },
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        "abbreviation": "(-)-Pinoresinol glucoside",
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            "KEGG: C17529"
        ],
        "charge": 0,
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        "source": "Primary Database"
    },
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        "abbreviation": "Methyl acetate",
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            "MetaCyc: METHYL-ACETATE"
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        "smiles": "COC(C)=O",
        "source": "Primary Database"
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    },
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        "abbreviation": "Metoxadiazone",
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        "smiles": "COc1nn(-c2ccccc2OC)c(=O)o1",
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        "abbreviation": "Gambirtannine",
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            "KEGG: C17533"
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        "smiles": "COC(=O)c1cccc2c1C=C1c3[nH]c4ccccc4c3CCN1C2",
        "source": "Primary Database"
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            "KEGG: C17534"
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        "name": "Cylindrin",
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        "pka": "",
        "pkb": "1:24:-4.13",
        "smiles": "CO[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]5CC[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Aplotaxene",
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            "KEGG: C17535"
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        "pkb": "",
        "smiles": "C=CCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sibiricoside A",
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        "aliases": [
            "Name: Sibiricoside A",
            "KEGG: C17536"
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        "name": "Sibiricoside A",
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    {
        "abbreviation": "Sibiricoside B",
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            "KEGG: C17537"
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        "name": "Sibiricoside B",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cimigenol",
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        "aliases": [
            "Name: Cimigenol",
            "KEGG: C17538"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": null,
        "name": "Cimigenol",
        "notes": [
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        "pka": "1:18:19.49;1:31:14.25;1:35:12.84",
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        "smiles": "C[C@@H]1C[C@@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chikusetsusaponin III",
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        "aliases": [
            "Name: Chikusetsusaponin III",
            "KEGG: C17539; G00588"
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        "name": "Chikusetsusaponin III",
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        "pka": "1:40:12.74;1:42:13.56;1:57:12.33;1:58:13.15;1:59:14.62;1:61:14.10;1:62:15.13;1:63:11.86",
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        "smiles": "CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chikusetsusaponin IV",
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        "aliases": [
            "Name: Araloside A; Chikusetsusaponin IV",
            "KEGG: C17540"
        ],
        "charge": -1,
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        "name": "Araloside A",
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        "pka": "1:34:19.86;1:40:3.51;1:42:13.47;1:43:12.70;1:51:14.38;1:52:12.26;1:64:13.91;1:65:11.80",
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        "smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)-D-Ala-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)-D-Ala-D-Ala; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine",
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        "charge": -2,
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        "deltag": 774.19,
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        "name": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl-L-alanyl)-D-alanyl-D-alanine",
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    {
        "abbreviation": "Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl)-D-alanyl-D-alanine",
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        "abbreviation": "2-Polyprenyl-6-hydroxyphenol",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Polyprenyl-6-methoxyphenol",
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    {
        "abbreviation": "Condurango glycoside A",
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        "name": "Condurango glycoside A",
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    {
        "abbreviation": "3,4-Dihydroxy-5-polyprenylbenzoate",
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        "name": "3-Polyprenyl-4,5-dihydroxybenzoate",
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    },
    {
        "abbreviation": "Icariin",
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        "aliases": [
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        "linked_compound": null,
        "mass": null,
        "name": "Icariin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.07;1:23:15.21;1:24:13.00;1:25:12.43;1:26:14.74;1:45:11.91;1:46:14.29;1:48:13.50",
        "pkb": "1:12:-6.45;1:23:-3.68;1:24:-3.65;1:25:-3.95;1:26:-2.98;1:45:-3.95;1:46:-3.68;1:48:-3.61",
        "smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lonicerin",
        "abstract_compound": null,
        "aliases": [
            "Name: Lonicerin",
            "KEGG: C17557"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H27N2O4",
        "id": "cpd17681",
        "inchikey": "OQJSSGHGITUGKL-QLKAYGNNSA-O",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Lonicerin",
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            "GC"
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        "pka": "1:11:11.72;1:20:14.83",
        "pkb": "1:1:8.49;1:11:0.04;1:20:-2.88;1:22:-7.23;1:23:-6.35",
        "smiles": "C/C=C1\\C[NH2+]C2CC1C(CO)(C(=O)OC)C13CCOC21Nc1ccccc13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Polyprenyl-4-hydroxy-5-methoxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Polyprenyl-4-hydroxy-5-methoxybenzoate",
            "KEGG: C17559",
            "TS_Athaliana: met393_c; met393_m"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23O4",
        "id": "cpd17682",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "3-Polyprenyl-4-hydroxy-5-methoxybenzoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Polyprenyl-6-methoxy-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Polyprenyl-6-methoxy-1,4-benzoquinone",
            "KEGG: C17560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O3",
        "id": "cpd17683",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Polyprenyl-6-methoxy-1,4-benzoquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
            "KEGG: C17561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24O3",
        "id": "cpd17684",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Polyprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Polyprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone",
            "KEGG: C17562"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23O4",
        "id": "cpd17685",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Polyprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Multinoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Multinoside A",
            "KEGG: C17563"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -457.81,
        "deltagerr": 4.5,
        "formula": "C27H29O16",
        "id": "cpd17686",
        "inchikey": "CAENGMLSMONNBU-QLYOBGCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Multinoside A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:7.87;1:26:6.37;1:27:11.72;1:28:8.66;1:31:12.21;1:32:13.63;1:39:12.67;1:42:14.20",
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        "smiles": "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zizybeoside I",
        "abstract_compound": null,
        "aliases": [
            "Name: Zizybeoside I",
            "KEGG: C17564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.56,
        "deltagerr": 0.98,
        "formula": "C19H28O11",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Zizybeoside I",
        "notes": [
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        "pka": "1:15:12.09;1:17:15.23;1:18:13.94;1:26:14.40;1:28:12.70;1:29:13.26;1:30:14.78",
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        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zizybeoside II",
        "abstract_compound": null,
        "aliases": [
            "Name: Zizybeoside II",
            "KEGG: C17565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.11,
        "deltagerr": 1.3,
        "formula": "C25H38O16",
        "id": "cpd17688",
        "inchikey": "BEDWWZCYHCGAKV-NERULQDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Zizybeoside II",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:17:14.73;1:18:12.81;1:26:15.20;1:28:11.88;1:29:13.18;1:38:14.30;1:39:13.59;1:40:12.37",
        "pkb": "1:17:-2.98;1:18:-3.66;1:26:-3.68;1:28:-3.95;1:29:-3.65;1:38:-3.68;1:39:-3.65;1:40:-3.95",
        "smiles": "OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@H]2OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coixenolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coixenolide",
            "KEGG: C17566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 624.65,
        "deltagerr": 3.02,
        "formula": "C38H70O4",
        "id": "cpd17689",
        "inchikey": "DPQCZNIGGNJGTD-MVCBGFDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Coixenolide",
        "notes": [
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.75;1:42:-7.35",
        "smiles": "CCCCCC/C=C\\CCCCCCCC(=O)O[C@H](C)[C@H](C)OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lotusine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Lotusine; D-(-)-Lotusine; Lotusine",
            "KEGG: C17567"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO3",
        "id": "cpd17690",
        "inchikey": "ZKTMLINFIQCERN-QGZVFWFLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lotusine",
        "notes": [
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        "pka": "1:18:10.27;1:22:9.64",
        "pkb": "1:18:-5.47;1:21:-4.89;1:22:-5.11",
        "smiles": "COc1cc2c(cc1O)CC[N+](C)(C)[C@@H]2Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-6-nonaprenyl-benzene-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-6-all-trans-nonaprenylbenzene-1,4-diol; 2-Methyl-6-nonaprenyl-benzene-1,4-diol; 2-Methyl-6-solanesylbenzene-1,4-diol; 2-Methyl-6-solanyl-1,4-benzoquinol; 2-methyl-6--all-trans-nonaprenyl-benzene-1,4-diol; 2-methyl-6-all-trans-nonaprenyl-1,4-benzoquinol; 2-methyl-6-solanesyl-1,4-benzoquinol; 2-methyl-6-solanyl-1,4-benzoquinol; MSBQ",
            "AraCyc: 2-METHYL-6-SOLANYL-14-BENZOQUINONE",
            "ChlamyCyc: 2-METHYL-6-SOLANYL-14-BENZOQUINONE",
            "CornCyc: 2-METHYL-6-SOLANYL-14-BENZOQUINONE",
            "KEGG: C17570",
            "MetaCyc: 2-METHYL-6-SOLANYL-14-BENZOQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 946.1,
        "deltagerr": 5.55,
        "formula": "C52H80O2",
        "id": "cpd17691",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "2-Methyl-6-solanyl-1,4-benzoquinol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.78;1:8:11.65",
        "pkb": "1:7:-5.89;1:8:-5.92",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Hydroxystreptomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Hydroxystreptomycin",
            "KEGG: C17571"
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        "charge": 3,
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        "deltagerr": 3.65,
        "formula": "C21H42N7O13",
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        "linked_compound": null,
        "mass": null,
        "name": "5'-Hydroxystreptomycin",
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        "pka": "1:9:11.06",
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        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]3O)O[C@@H](CO)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bluensidine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bluensidine 6-phosphate",
            "KEGG: C17572"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 2.19,
        "formula": "C8H16N4O9P",
        "id": "cpd17693",
        "inchikey": "YIKQEDKIDOHFKU-NCGNNJKGSA-M",
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        "linked_compound": null,
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        "name": "Bluensidine 6-phosphate",
        "notes": [
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        "pka": "1:9:12.70;1:11:13.48;1:18:14.32;1:21:1.15;1:22:6.18",
        "pkb": "1:8:-2.33;1:9:-3.65;1:11:-3.50;1:14:11.51;1:18:-3.66",
        "smiles": "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bluensomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bluensomycin",
            "KEGG: C17573"
        ],
        "charge": 2,
        "comprised_of": null,
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        "deltagerr": 4.25,
        "formula": "C21H41N5O14",
        "id": "cpd17694",
        "inchikey": "RQLDKUSQKQMFCN-AEXVNIBOSA-P",
        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "Bluensomycin",
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        "pka": "1:9:11.97;1:23:14.22;1:30:13.25;1:31:12.68",
        "pkb": "1:9:-4.10;1:21:-2.64;1:23:-3.64;1:30:-3.66;1:31:-3.63;1:35:11.10;1:39:8.10",
        "smiles": "C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(N)=[NH2+])[C@H](O)[C@@H](OC(N)=O)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-epi-Streptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-epi-Streptamine",
            "KEGG: C17574"
        ],
        "charge": 2,
        "comprised_of": null,
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        "deltagerr": 1.92,
        "formula": "C6H16N2O4",
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        "name": "2-epi-Streptamine",
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        "pka": "1:7:14.27;1:8:13.65;1:9:15.12;1:11:12.80",
        "pkb": "1:7:-3.47;1:8:-3.47;1:9:-3.62;1:10:6.87;1:11:-3.30;1:12:8.62",
        "smiles": "[NH3+][C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Actinamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Actinamine; Spectinamine",
            "KEGG: C17575"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 40.46,
        "deltagerr": 2.31,
        "formula": "C8H19N2O4",
        "id": "cpd17696",
        "inchikey": "QRJMLIPXTTYRMQ-SYJWXDLUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Actinamine",
        "notes": [
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        "pka": "1:7:14.27;1:8:13.64;1:9:15.12;1:11:12.80",
        "pkb": "1:7:-3.48;1:8:-3.48;1:9:-3.62;1:10:6.57;1:11:-3.31;1:12:8.73",
        "smiles": "CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]([NH2+]C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Keto-scyllo-inosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Keto-scyllo-inosamine",
            "KEGG: C17576"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -80.95,
        "deltagerr": 1.79,
        "formula": "C6H12NO5",
        "id": "cpd17697",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Keto-scyllo-inosamine",
        "notes": [
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        "pka": "1:7:13.60;1:8:12.79;1:9:12.05;1:11:14.88",
        "pkb": "1:7:-3.49;1:8:-3.82;1:9:-3.99;1:10:8.10;1:11:-3.67;1:12:-9.15",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myo-Inosose-5",
        "abstract_compound": null,
        "aliases": [
            "Name: myo-Inosose-5",
            "KEGG: C17577"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -135.38,
        "deltagerr": 1.76,
        "formula": "C6H10O6",
        "id": "cpd17698",
        "inchikey": "VYEGBDHSGHXOGT-BWWDGMNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "myo-Inosose-5",
        "notes": [
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        "pka": "1:7:15.27;1:8:14.32;1:9:13.28;1:11:11.86;1:12:12.49",
        "pkb": "1:7:-3.66;1:8:-3.69;1:9:-3.69;1:10:-8.65;1:11:-3.99;1:12:-3.99",
        "smiles": "O=C1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neo-Inosamine-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 2L-2-Amino-2-deoxy-neo-inositol; neo-Inosamine-2",
            "KEGG: C17578"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -65.4,
        "deltagerr": 1.82,
        "formula": "C6H14NO5",
        "id": "cpd17699",
        "inchikey": "JXAOTICXQLILTC-WJVUKCJRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "neo-Inosamine-2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.45;1:8:13.98;1:9:14.73;1:11:13.22;1:12:12.50",
        "pkb": "1:7:-3.64;1:8:-3.63;1:9:-3.63;1:10:8.29;1:11:-3.48;1:12:-3.48",
        "smiles": "[NH3+][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hygromycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Hygromycin A",
            "KEGG: C17579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -345.03,
        "deltagerr": 3.95,
        "formula": "C23H29NO12",
        "id": "cpd17700",
        "inchikey": "YQYJSBFKSSDGFO-IIHALWDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hygromycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.66;1:14:12.77;1:15:13.64;1:21:12.11;1:31:14.05;1:32:13.25;1:36:14.68",
        "pkb": "1:9:-5.13;1:14:-3.96;1:15:-3.73;1:23:-0.16;1:31:-3.64;1:32:-3.49;1:36:-3.49",
        "smiles": "CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-scyllo-inosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol; 1-amino-1,2-dideoxy-scyllo-inositol; 2-Deoxy-scyllo-inosamine; 2-deoxy-scyllo-inosamine",
            "KEGG: C17580",
            "MetaCyc: CPD-14122",
            "iRS1563: M_C17580_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -24.9,
        "deltagerr": 1.7,
        "formula": "C6H14NO4",
        "id": "cpd17701",
        "inchikey": "QXQNRSUOYNMXDL-KGJVWPDLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Deoxy-scyllo-inosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.73;1:9:13.71;1:10:14.66;1:11:15.45",
        "pkb": "1:7:-3.44;1:8:8.82;1:9:-3.61;1:10:-3.63;1:11:-3.21",
        "smiles": "[NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-3-keto-scyllo-inosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexan-1-one; 2-Deoxy-3-keto-scyllo-inosamine; 3-Amino-2,3-dideoxy-scyllo-inosose; 3-amino-2,3-dideoxy-scyllo-inosose; 5-amino-2,3,4-trihydroxycyclohexanone",
            "KEGG: C17581",
            "MetaCyc: CPD-14123",
            "iRS1563: M_C17581_c"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -40.44,
        "deltagerr": 1.68,
        "formula": "C6H12NO4",
        "id": "cpd17702",
        "inchikey": "FSUGCKMUTGKWIE-YGIVHSIPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Deoxy-3-keto-scyllo-inosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.44;1:7:13.51;1:9:12.24;1:10:14.87",
        "pkb": "1:7:-3.45;1:8:8.65;1:9:-3.96;1:10:-3.67;1:11:-8.52",
        "smiles": "[NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-N-Acetylparomamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-N-Acetylparomamine; 2'-N-acetylparomamine",
            "KEGG: C17582",
            "MetaCyc: CPD-14126"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 2.99,
        "deltagerr": 2.06,
        "formula": "C14H29N3O8",
        "id": "cpd17703",
        "inchikey": "ARLIVUJSSKFVPL-JPYLPOILSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2'-N-Acetylparomamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.53;1:9:13.27;1:19:12.79;1:20:14.06;1:21:12.24;1:22:15.03",
        "pkb": "1:1:-3.44;1:8:9.29;1:9:-3.62;1:10:7.45;1:20:-3.52;1:21:-3.63;1:22:-2.98",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'-Dehydro-6'-oxoparomamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'-Dehydro-6'-oxoparomamine; 6'-Dehydroparomamine; 6'-Oxoparomamine; 6'-dehydroparomamine; 6'-oxoparomamine",
            "KEGG: C17583",
            "MetaCyc: CPD-14155"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10.9,
        "deltagerr": 2.05,
        "formula": "C12H26N3O7",
        "id": "cpd17704",
        "inchikey": "GLTSSBZZNLCFQJ-HKEUSBCWSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6'-Dehydro-6'-oxoparomamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.73;1:9:12.61;1:14:17.77;1:20:14.14;1:21:13.19",
        "pkb": "1:1:-3.44;1:8:9.30;1:9:-3.62;1:10:7.34;1:19:8.14;1:20:-3.51;1:21:-3.68",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xylostasin",
        "abstract_compound": null,
        "aliases": [
            "Name: Xylostasin; xylostasin",
            "KEGG: C17584",
            "MetaCyc: CPD-14196"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 28.76,
        "deltagerr": 2.31,
        "formula": "C17H38N4O10",
        "id": "cpd17705",
        "inchikey": "NSKGQURZWSPSBC-FEIQWUCZSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Xylostasin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.52;1:21:13.83;1:30:12.97;1:31:12.19",
        "pkb": "1:8:9.67;1:10:8.85;1:19:7.57;1:20:-3.51;1:21:-3.62;1:22:8.18;1:30:-3.68;1:31:-3.95",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butirosin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Butirosin A; butirosin A",
            "KEGG: C17585",
            "MetaCyc: CPD-14140"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 28.72,
        "deltagerr": 2.54,
        "formula": "C21H45N5O12",
        "id": "cpd17706",
        "inchikey": "XEQLFNPSYWZPOW-SVRMBHBBSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Butirosin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.87;1:21:13.37;1:30:14.07;1:31:12.16",
        "pkb": "1:10:9.11;1:19:7.98;1:21:-3.62;1:22:8.62;1:30:-3.68;1:31:-3.95;1:36:9.76",
        "smiles": "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butirosin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Butirosin B; butirosin B",
            "KEGG: C17586",
            "MetaCyc: CPD-14193"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 28.72,
        "deltagerr": 2.54,
        "formula": "C21H45N5O12",
        "id": "cpd17707",
        "inchikey": "XEQLFNPSYWZPOW-HBYCGHPUSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Butirosin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.87;1:21:13.37;1:30:14.07;1:31:12.16",
        "pkb": "1:10:9.11;1:19:7.98;1:21:-3.62;1:22:8.62;1:30:-3.68;1:31:-3.95;1:36:9.76",
        "smiles": "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C; 2'''-acetyl-6'''-deamino-6'''-hydroxyneomycin C; 2'''-acetyl-6'''-hydroxyneomycin C",
            "KEGG: C17587",
            "MetaCyc: CPD-14168",
            "iRS1563: M_C17587_c; M_C17587_p",
            "iRS1597: C17587_c"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 2.52,
        "deltagerr": 2.73,
        "formula": "C25H51N5O15",
        "id": "cpd17708",
        "inchikey": "UGNMCGGITJEYFO-KVQCZYKRSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.47;1:31:12.39;1:38:11.83;1:39:12.95",
        "pkb": "1:8:9.67;1:10:7.57;1:19:8.18;1:21:-3.62;1:22:8.85;1:31:-3.95;1:39:-3.63",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'''-Deamino-6'''-hydroxyneomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'''-Deamino-6'''-hydroxyneomycin C; 6'''-Hydroxyneomycin C; 6'''-deamino-6'''-hydroxyneomycin C; 6'''-hydroxyneomycin C",
            "KEGG: C17588",
            "MetaCyc: CPD-14166",
            "iRS1563: M_C17588_c"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 20.14,
        "deltagerr": 2.7,
        "formula": "C23H50N5O14",
        "id": "cpd17709",
        "inchikey": "LJQMKWFPBUGQOO-VZXHOKRSSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6'''-Deamino-6'''-hydroxyneomycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.45;1:31:12.23;1:39:12.90",
        "pkb": "1:8:9.68;1:10:8.38;1:19:7.96;1:21:-3.62;1:22:8.91;1:31:-3.95;1:38:7.47;1:39:-3.63",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C; 6'''-Deamino-6'''-oxoneomycin C; 6'''-Oxoneomycin C; 6'''-deamino-6'''-oxoneomycin C; 6'''-oxoneomycin C",
            "KEGG: C17589",
            "MetaCyc: CPD-14167"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 9.77,
        "deltagerr": 2.72,
        "formula": "C23H48N5O14",
        "id": "cpd17710",
        "inchikey": "ISQZALIQHGXYSL-VZXHOKRSSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.41;1:31:12.21;1:39:12.86",
        "pkb": "1:8:9.68;1:10:8.37;1:19:7.46;1:21:-3.62;1:22:8.90;1:31:-3.95;1:38:7.94;1:39:-3.68",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Corytuberine",
        "abstract_compound": null,
        "aliases": [
            "Name: (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol; (S)-Corytuberine; (S)-corytuberine",
            "AraCyc: CPD-9935",
            "CornCyc: CPD-9935",
            "KEGG: C17591",
            "MetaCyc: CPD-9935",
            "PlantCyc: CPD-9935"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22NO4",
        "id": "cpd17711",
        "inchikey": "WHFUDAOCYRYAKQ-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(S)-Corytuberine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.86;1:22:9.29",
        "pkb": "1:4:6.83;1:19:-5.53;1:21:-5.20;1:22:-5.23;1:23:-4.92",
        "smiles": "COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Laudanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Laudanidine; (S)-Laudanine; (S)-codamine; (S)-laudanine; 5-[((1S)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol; Laudanine; laudanine",
            "KEGG: C17592; C20712",
            "MetaCyc: CPD-8924",
            "PlantCyc: CPD-8924"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 137.18,
        "deltagerr": 3.84,
        "formula": "C20H26NO4",
        "id": "cpd17712",
        "inchikey": "MPYHGNAJOKCMAQ-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Laudanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:10.01",
        "pkb": "1:9:8.06;1:19:-5.85;1:21:-5.31;1:23:-4.81;1:25:-5.10",
        "smiles": "COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncarine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Uncarine A",
            "KEGG: C17593"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.68,
        "deltagerr": 4.52,
        "formula": "C21H25N2O4",
        "id": "cpd17713",
        "inchikey": "JMIAZDVHNCCPDM-DQDWJNSRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Uncarine A",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.17",
        "pkb": "1:4:-4.70;1:8:10.75;1:24:-7.36;1:27:-5.30",
        "smiles": "COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CC[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncarine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Formosamine; Uncarine B",
            "KEGG: C17594"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.68,
        "deltagerr": 4.52,
        "formula": "C21H25N2O4",
        "id": "cpd17714",
        "inchikey": "JMIAZDVHNCCPDM-XJKYNJMSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Uncarine B",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.17",
        "pkb": "1:4:-4.70;1:8:10.75;1:24:-7.36;1:27:-5.30",
        "smiles": "COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncarine C",
        "abstract_compound": null,
        "aliases": [
            "Name: Uncarine C",
            "KEGG: C17595"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.68,
        "deltagerr": 4.52,
        "formula": "C21H25N2O4",
        "id": "cpd17715",
        "inchikey": "JMIAZDVHNCCPDM-QLMFUGSGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Uncarine C",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.17",
        "pkb": "1:4:-4.70;1:8:10.75;1:24:-7.36;1:27:-5.30",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncarine D",
        "abstract_compound": null,
        "aliases": [
            "Name: Speciophylline; Uncarine D",
            "KEGG: C17596"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.68,
        "deltagerr": 4.52,
        "formula": "C21H25N2O4",
        "id": "cpd17716",
        "inchikey": "JMIAZDVHNCCPDM-ZUNJVLJPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Uncarine D",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.17",
        "pkb": "1:4:-4.70;1:8:10.75;1:24:-7.36;1:27:-5.30",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@@]4(C(=O)Nc5ccccc54)[C@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncarine E",
        "abstract_compound": null,
        "aliases": [
            "Name: Uncarine E",
            "KEGG: C17597"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.68,
        "deltagerr": 4.52,
        "formula": "C21H25N2O4",
        "id": "cpd17717",
        "inchikey": "JMIAZDVHNCCPDM-PFDNRQJHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Uncarine E",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.17",
        "pkb": "1:4:-4.70;1:8:10.75;1:24:-7.36;1:27:-5.30",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncarine F",
        "abstract_compound": null,
        "aliases": [
            "Name: Uncarine F",
            "KEGG: C17598"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.68,
        "deltagerr": 4.52,
        "formula": "C21H25N2O4",
        "id": "cpd17718",
        "inchikey": "JMIAZDVHNCCPDM-PMJXBNNDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Uncarine F",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.17",
        "pkb": "1:4:-4.70;1:8:10.75;1:24:-7.36;1:27:-5.30",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@]4(C(=O)Nc5ccccc54)[C@H]3C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylarbutin",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylarbutin",
            "KEGG: C17599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.62,
        "deltagerr": 1.79,
        "formula": "C13H18O7",
        "id": "cpd17719",
        "inchikey": "SIXFVXJMCGPTRB-UJPOAAIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Methylarbutin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.20;1:11:14.42;1:14:13.20;1:15:15.03",
        "pkb": "1:2:-4.18;1:4:-5.48;1:7:-3.95;1:11:-3.68;1:14:-3.65;1:15:-2.98;1:19:-4.82",
        "smiles": "COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Multiflorin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Multiflorin B",
            "KEGG: C17600"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -418.33,
        "deltagerr": 4.4,
        "formula": "C27H29O15",
        "id": "cpd17720",
        "inchikey": "ZCSDEGFPWXFQLB-WRHRXROUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Multiflorin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.87;1:14:6.37;1:20:8.64;1:29:11.94;1:30:13.92;1:39:14.79;1:40:12.49;1:41:13.19",
        "pkb": "1:13:-6.40;1:14:-7.70;1:20:-6.41;1:29:-3.95;1:30:-3.68;1:39:-3.68;1:40:-3.95;1:41:-3.65",
        "smiles": "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2(5H)-Furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(5H)-Furanone; Butenolide; gamma-Crotonolactone",
            "KEGG: C17601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.73,
        "deltagerr": 0.88,
        "formula": "C4H4O2",
        "id": "cpd17721",
        "inchikey": "VIHAEDVKXSOUAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Butenolide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.07",
        "pkb": "1:6:-6.81",
        "smiles": "O=C1C=CCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2(3H)-Furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2(3H)-Furanone; alpha-Crotonolactone",
            "KEGG: C17602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.73,
        "deltagerr": 0.88,
        "formula": "C4H4O2",
        "id": "cpd17722",
        "inchikey": "RHDGNLCLDBVESU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2(3H)-Furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.22",
        "pkb": "1:6:-7.20",
        "smiles": "O=C1CC=CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kikkanol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Kikkanol A",
            "KEGG: C17603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.94,
        "deltagerr": 6.56,
        "formula": "C15H26O3",
        "id": "cpd17723",
        "inchikey": "NFDGWGXWJZESMB-QRTUWBSPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kikkanol A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.94;1:14:12.84;1:15:14.31",
        "pkb": "1:12:-2.97;1:14:-3.71;1:15:-3.37",
        "smiles": "C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kikkanol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Kikkanol B",
            "KEGG: C17604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.42,
        "deltagerr": 3.4,
        "formula": "C15H24O2",
        "id": "cpd17724",
        "inchikey": "LDJXWXVSJIWCST-KCPJHIHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kikkanol B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.56;1:17:17.06",
        "pkb": "1:11:-0.77;1:17:-1.93",
        "smiles": "CC(C)[C@H]1C=C2C(CO)=CC[C@@H](O)[C@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kikkanol C",
        "abstract_compound": null,
        "aliases": [
            "Name: Kikkanol C",
            "KEGG: C17605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.89,
        "deltagerr": 3.35,
        "formula": "C15H24O3",
        "id": "cpd17725",
        "inchikey": "KAQCTOHOWHIWCT-AHDPXTMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kikkanol C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.98;1:17:13.53",
        "pkb": "1:16:-3.26;1:17:-3.35;1:18:-4.47",
        "smiles": "CC(C)[C@@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kikkanol D",
        "abstract_compound": null,
        "aliases": [
            "Name: Kikkanol D",
            "KEGG: C17606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.02,
        "deltagerr": 2.14,
        "formula": "C15H26O3",
        "id": "cpd17726",
        "inchikey": "DXLKOOQBJKRNLJ-AZTPNKIGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kikkanol D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.90;1:17:13.44;1:18:16.88",
        "pkb": "1:16:-3.29;1:17:-3.40;1:18:-1.97",
        "smiles": "C=C1CC/C=C(/CO)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kikkanol E",
        "abstract_compound": null,
        "aliases": [
            "Name: Kikkanol E",
            "KEGG: C17607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.65,
        "deltagerr": 2.16,
        "formula": "C15H24O3",
        "id": "cpd17727",
        "inchikey": "PCRVESNDQGVHLI-AZTPNKIGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kikkanol E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.90;1:17:13.44",
        "pkb": "1:16:-3.29;1:17:-3.40;1:18:-4.30",
        "smiles": "C=C1CC/C=C(/C=O)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kikkanol F",
        "abstract_compound": null,
        "aliases": [
            "Name: Kikkanol F",
            "KEGG: C17608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.02,
        "deltagerr": 2.14,
        "formula": "C15H26O3",
        "id": "cpd17728",
        "inchikey": "DXLKOOQBJKRNLJ-INYXVGHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kikkanol F",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.44;1:14:16.88;1:15:14.90",
        "pkb": "1:13:-3.40;1:14:-1.97;1:15:-3.29",
        "smiles": "C=C1CC/C=C(\\CO)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysantherol",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysantherol",
            "KEGG: C17609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O2",
        "id": "cpd17729",
        "inchikey": "IMIAOSAKRWYJIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Chrysantherol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:12.90",
        "pkb": "1:16:-3.72;1:17:-4.22",
        "smiles": "C=C(C)C1CCC2(C)CCC3OC1C2(O)C3=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysanthetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysanthetriol",
            "KEGG: C17610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 175.17,
        "deltagerr": 2.31,
        "formula": "C15H26O3",
        "id": "cpd17730",
        "inchikey": "ZJQHXIIOVKOVID-RDBSUJKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Chrysanthetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.20;1:16:14.49;1:17:18.36",
        "pkb": "1:13:-2.77;1:16:-2.97;1:17:-1.33",
        "smiles": "C=C1CC[C@@H](C(C)(C)O)C[C@H](O)C(=C)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysanthemol",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysanthemol",
            "KEGG: C17611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.0,
        "deltagerr": 1.94,
        "formula": "C10H18O",
        "id": "cpd17731",
        "inchikey": "HIPIENNKVJCMAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Chrysanthemol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.85",
        "pkb": "1:11:-1.55",
        "smiles": "CC(C)=CC1C(CO)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indicumenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Indicumenone",
            "KEGG: C17612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.6,
        "deltagerr": 1.77,
        "formula": "C15H24O3",
        "id": "cpd17732",
        "inchikey": "PJTUFUCFUDAEPU-YYTFBVJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Indicumenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.78;1:16:14.70",
        "pkb": "1:13:-1.58;1:16:-2.93;1:18:-4.64",
        "smiles": "CC1=CC[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside",
            "KEGG: C17614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.68,
        "deltagerr": 1.15,
        "formula": "C19H34O10",
        "id": "cpd17733",
        "inchikey": "VXNMHZVTDWLWRX-ZNGULQCWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.07;1:10:11.93;1:11:14.51;1:19:13.59;1:20:12.46;1:21:15.08",
        "pkb": "1:8:-3.68;1:10:-3.95;1:11:-3.65;1:12:-4.92;1:18:-4.05;1:19:-3.67;1:20:-3.95;1:21:-3.53",
        "smiles": "C=CC(CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kukoamine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Kukoamine A",
            "KEGG: C17615"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 250.98,
        "deltagerr": 3.3,
        "formula": "C28H44N4O6",
        "id": "cpd17734",
        "inchikey": "IOLDDENZPBFBHV-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kukoamine A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.96;1:8:9.51;1:12:15.96;1:26:16.57;1:37:13.04;1:38:12.44",
        "pkb": "1:7:-6.29;1:8:-6.30;1:17:10.80;1:22:10.24;1:37:-6.30;1:38:-6.29",
        "smiles": "O=C(CCc1ccc(O)c(O)c1)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kukoamine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Kukoamine B",
            "KEGG: C17616"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 246.65,
        "deltagerr": 3.15,
        "formula": "C28H44N4O6",
        "id": "cpd17735",
        "inchikey": "IWRAOCFRRTWUDF-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kukoamine B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.44;1:8:10.39;1:26:16.17;1:37:9.39;1:38:13.04",
        "pkb": "1:7:-6.29;1:8:-6.30;1:13:-0.84;1:18:8.90;1:25:9.84;1:37:-6.30;1:38:-6.29",
        "smiles": "[NH3+]CCCN(CCCC[NH2+]CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kukoamine C",
        "abstract_compound": null,
        "aliases": [
            "Name: Kukoamine C",
            "KEGG: C17617"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 242.73,
        "deltagerr": 3.76,
        "formula": "C28H44N4O6",
        "id": "cpd17736",
        "inchikey": "MRBLTJLKQIHRTP-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kukoamine C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.86;1:8:9.33;1:37:13.04;1:38:12.44",
        "pkb": "1:7:-6.29;1:8:-6.30;1:13:-0.53;1:22:10.19;1:26:9.73;1:29:-1.13;1:37:-6.30;1:38:-6.29",
        "smiles": "[NH3+]CCCN(CCCCN(CCC[NH3+])C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kukoamine D",
        "abstract_compound": null,
        "aliases": [
            "Name: Kukoamine D",
            "KEGG: C17618"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 246.65,
        "deltagerr": 3.15,
        "formula": "C28H44N4O6",
        "id": "cpd17737",
        "inchikey": "VZOUDULKCUBJHR-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Kukoamine D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.44;1:8:10.37;1:17:16.15;1:34:13.04;1:35:8.01",
        "pkb": "1:7:-6.29;1:8:-6.30;1:13:-0.80;1:25:9.54;1:34:-6.29;1:35:-6.30;1:38:9.00",
        "smiles": "[NH3+]CCC[NH2+]CCCCN(CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-(beta-Dimethylaminopropionyl)phenothiazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-(beta-Dimethylaminopropionyl)phenothiazine",
            "KEGG: C17619"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 56.27,
        "deltagerr": 3.12,
        "formula": "C17H19N2OS",
        "id": "cpd17738",
        "inchikey": "POZJNEBUHLZROM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "10-(beta-Dimethylaminopropionyl)phenothiazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:17.21",
        "pkb": "1:17:-6.24;1:19:7.31",
        "smiles": "CC(C(=O)N1c2ccccc2Sc2ccccc21)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Epomediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dihydroxycineol; Epomediol",
            "KEGG: C17620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O3",
        "id": "cpd17739",
        "inchikey": "JSNQSLSBBZFGBM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Epomediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.61;1:13:14.30",
        "pkb": "1:2:-4.24;1:12:-3.28;1:13:-3.28",
        "smiles": "CC1(C)OC2(C)C(O)CC1CC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxygeraniol",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E)-8-Hydroxygeraniol; (6E)-8-hydroxygeraniol; (E)-8-hydroxygeraniol; 10-Hydroxygeraniol; 10-hydroxygeraniol; 8-Hydroxygeraniol; 8-hydroxygeraniol; trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol",
            "AraCyc: CPD-7857",
            "CornCyc: CPD-7857",
            "KEGG: C17621",
            "MetaCyc: CPD-7857",
            "PlantCyc: CPD-7857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.72,
        "deltagerr": 0.99,
        "formula": "C10H18O2",
        "id": "cpd17740",
        "inchikey": "PREUOUJFXMCMSJ-TXFIJWAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "8-Hydroxygeraniol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.82;1:10:16.16",
        "pkb": "1:1:-2.08;1:10:-2.22",
        "smiles": "C/C(=C\\CC/C(C)=C/CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Oxogeranial",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E)-8-Oxogeranial; (6E)-8-oxogeranial; 10-Oxogeranial; 10-oxogeranial; 8-Oxogeranial",
            "KEGG: C17622",
            "MetaCyc: CPD-9978",
            "PlantCyc: CPD-9978",
            "PoplarCyc: CPD-9978",
            "iRS1563: M_C17622_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.98,
        "deltagerr": 1.15,
        "formula": "C10H14O2",
        "id": "cpd17741",
        "inchikey": "GRHWFPUCRVCMRY-TXFIJWAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "8-Oxogeranial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-4.48;1:10:-3.81",
        "smiles": "C/C(C=O)=C\\CC/C(C)=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamtannin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin A1; Proanthocyanidin C1; Procyanidin C1",
            "KEGG: C17624"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 9.47,
        "formula": "C45H38O18",
        "id": "cpd17742",
        "inchikey": "MOJZMWJRUKIQGL-XILRTYJMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Procyanidin C1",
        "notes": [
            "GC",
            "EQ",
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        ],
        "pka": "1:19:9.06;1:20:13.14;1:38:8.64;1:39:12.19;1:58:9.73;1:61:12.66;1:62:10.18;1:63:9.39",
        "pkb": "1:19:-6.30;1:20:-6.29;1:38:-6.30;1:39:-6.29;1:58:-5.20;1:61:-6.29;1:62:-6.30;1:63:-5.21",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamtannin A2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin A2",
            "KEGG: C17625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -360.41,
        "deltagerr": 12.66,
        "formula": "C60H50O24",
        "id": "cpd17743",
        "inchikey": "QFLMUASKTWGRQE-JNIIMKSASA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinnamtannin A2",
        "notes": [
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        "pka": "1:19:10.07;1:20:13.14;1:38:9.66;1:39:12.66;1:41:9.34;1:61:12.18;1:62:9.02;1:84:8.61",
        "pkb": "1:19:-6.30;1:20:-6.29;1:38:-6.30;1:39:-6.29;1:41:-5.21;1:61:-6.29;1:62:-6.30;1:84:-6.30",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamtannin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin A3",
            "KEGG: C17626"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 15.84,
        "formula": "C75H62O30",
        "id": "cpd17744",
        "inchikey": "QRFZGLTZLZZHCM-NWYMYRDLSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinnamtannin A3",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:19:8.99;1:38:10.20;1:39:12.96;1:41:9.53;1:61:12.36;1:62:9.81;1:78:8.60;1:100:9.27",
        "pkb": "1:19:-6.30;1:38:-6.30;1:39:-6.29;1:41:-5.21;1:61:-6.29;1:62:-6.30;1:78:-6.30;1:100:-6.30",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamtannin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin B2",
            "KEGG: C17629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H48O24",
        "id": "cpd17745",
        "inchikey": "QRQAODSINXAOBF-UKTWWWBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinnamtannin B2",
        "notes": [
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        "pka": "1:15:9.72;1:16:8.60;1:20:9.99;1:40:8.98;1:62:9.49;1:63:12.59;1:70:10.37;1:80:9.25",
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        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamtannin A4",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd17746",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Cinnamtannin A4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cinnamtannin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin B1",
            "KEGG: C17631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H36O18",
        "id": "cpd17747",
        "inchikey": "BYSRPHRKESMCPO-LQNPQWRQSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinnamtannin B1",
        "notes": [
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        "pka": "1:15:9.34;1:16:8.60;1:20:12.16;1:39:12.63;1:40:9.01;1:61:13.11;1:62:10.11;1:63:9.67",
        "pkb": "1:15:-5.22;1:16:-6.31;1:20:-6.29;1:39:-6.29;1:40:-6.30;1:61:-6.29;1:62:-6.30;1:63:-5.25",
        "smiles": "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamtannin D1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin D1",
            "KEGG: C17632"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": null,
        "name": "Cinnamtannin D1",
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        "pka": "1:15:9.34;1:16:8.60;1:20:12.16;1:39:12.63;1:40:9.01;1:61:13.11;1:62:10.11;1:63:9.67",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamtannin D2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamtannin D2",
            "KEGG: C17633"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H48O24",
        "id": "cpd17749",
        "inchikey": "QRQAODSINXAOBF-BITWWPEZSA-N",
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        "linked_compound": null,
        "mass": null,
        "name": "Cinnamtannin D2",
        "notes": [
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        "pka": "1:15:9.72;1:16:8.60;1:20:9.99;1:40:8.98;1:62:9.49;1:63:12.59;1:78:10.37;1:79:9.25",
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        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schizonepetoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Schizonepetoside A",
            "KEGG: C17634"
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        "charge": 0,
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        "deltagerr": 1.87,
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        "mass": null,
        "name": "Schizonepetoside A",
        "notes": [
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            "EQU"
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        "pka": "1:8:15.02;1:9:13.20;1:10:14.41;1:11:12.20;1:15:16.91",
        "pkb": "1:6:-4.28;1:8:-2.98;1:9:-3.65;1:10:-3.68;1:11:-3.95;1:12:-5.11;1:22:-7.51",
        "smiles": "C/C(=C\\OC1OC(CO)C(O)C(O)C1O)C1CCC(C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schizonepetoside B",
        "abstract_compound": null,
        "aliases": [
            "Name: Schizonepetoside B",
            "KEGG: C17635"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.51,
        "formula": "C16H26O7",
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        "inchikey": "ZJJQMILJDZZZHQ-UHFFFAOYSA-N",
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        "linked_compound": null,
        "mass": null,
        "name": "Schizonepetoside B",
        "notes": [
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        "pka": "1:20:14.03;1:21:14.81;1:22:12.71",
        "pkb": "1:7:-7.49;1:11:-4.45;1:14:-3.86;1:15:-5.09;1:20:-3.65;1:21:-2.98;1:22:-3.68",
        "smiles": "CC1CCC(C2(C)COC3OC(CO)C(O)C(O)C3O2)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schizonepetoside C",
        "abstract_compound": null,
        "aliases": [
            "Name: Schizonepetoside C",
            "KEGG: C17636"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 37.05,
        "deltagerr": 1.59,
        "formula": "C16H26O7",
        "id": "cpd17752",
        "inchikey": "WDPNMVOXTFKLMJ-MDZDMXLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Schizonepetoside C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.21;1:20:14.42;1:21:13.20;1:23:15.03",
        "pkb": "1:7:-5.68;1:12:-4.06;1:14:-4.87;1:19:-3.95;1:20:-3.68;1:21:-3.65;1:23:-2.98",
        "smiles": "C/C(COC1OC(CO)C(O)C(O)C1O)=C1/CCC(C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schizonepetoside D",
        "abstract_compound": null,
        "aliases": [
            "Name: Schizonepetoside D",
            "KEGG: C17637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.85,
        "deltagerr": 1.82,
        "formula": "C16H26O7",
        "id": "cpd17753",
        "inchikey": "JOKDHQYGCOQQKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Schizonepetoside D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.25;1:19:12.21;1:20:14.41;1:21:13.20;1:23:15.01",
        "pkb": "1:7:-7.50;1:12:-4.08;1:14:-4.94;1:19:-3.95;1:20:-3.68;1:21:-3.65;1:23:-2.98",
        "smiles": "C=C(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Schizonepetoside E",
        "abstract_compound": null,
        "aliases": [
            "Name: Schizonepetoside E",
            "KEGG: C17638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.33,
        "deltagerr": 1.76,
        "formula": "C16H28O8",
        "id": "cpd17754",
        "inchikey": "IRZZAYRPVZPEKL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Schizonepetoside E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.20;1:20:14.49;1:21:13.12;1:23:15.05;1:24:13.83",
        "pkb": "1:12:-4.07;1:14:-4.94;1:19:-3.95;1:20:-3.68;1:21:-3.65;1:23:-2.98;1:24:-3.31",
        "smiles": "CC1CCC(C(C)(O)COC2OC(CO)C(O)C(O)C2O)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procyanidin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-cis-proanthocyanidin; Procyanidin B2; Procyanidol B2; proanthocyanidin; procyanidin B2",
            "KEGG: C17639",
            "MetaCyc: CPD-1981",
            "RiceCyc: CPD-1981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 6.29,
        "formula": "C30H26O12",
        "id": "cpd17755",
        "inchikey": "XFZJEEAOWLFHDH-NFJBMHMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Procyanidin B2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.48;1:19:8.69;1:20:12.38;1:31:9.88;1:39:9.13;1:40:11.09;1:41:10.52;1:42:12.97",
        "pkb": "1:12:-5.40;1:19:-6.30;1:20:-6.29;1:31:-5.41;1:39:-6.30;1:40:-6.29;1:41:-5.18;1:42:-5.21",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procyanidin B5",
        "abstract_compound": null,
        "aliases": [
            "Name: Procyanidin B5; Procyanidol B5",
            "KEGG: C17640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 6.29,
        "formula": "C30H26O12",
        "id": "cpd17756",
        "inchikey": "GMISZFQPFDAPGI-CVJZBMGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Procyanidin B5",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.97;1:19:9.13;1:20:11.09;1:21:10.51;1:39:8.70;1:40:12.38;1:41:9.49;1:42:9.89",
        "pkb": "1:11:-5.22;1:19:-6.30;1:20:-6.29;1:21:-5.18;1:39:-6.30;1:40:-6.29;1:41:-5.40;1:42:-5.21",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol C3",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol C3",
            "KEGG: C17641"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O7",
        "id": "cpd17757",
        "inchikey": "IJPNDQQOKFKBRG-QFMBTDHOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol C3",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.94;1:15:14.05;1:24:12.79;1:26:13.49;1:27:11.33",
        "pkb": "1:13:-8.57;1:14:-7.54;1:15:-3.38;1:21:-4.48;1:24:-3.72;1:26:-3.45;1:27:-4.40",
        "smiles": "CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@@]31C)[C@H](O)[C@@H](C)CC[C@]24O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol C2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol C2",
            "KEGG: C17642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O6",
        "id": "cpd17758",
        "inchikey": "GUZTTZMSRBAQKX-PCPWBOBISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol C2",
        "notes": [
            "GC"
        ],
        "pka": "1:20:12.83;1:22:13.72;1:23:11.35",
        "pkb": "1:13:-8.67;1:14:-6.04;1:17:-4.47;1:20:-3.72;1:22:-3.45;1:23:-4.39",
        "smiles": "CC(C)C1=CC(=O)[C@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@]13C)[C@H](O)[C@@H](C)CC[C@]24O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol C1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol C1",
            "KEGG: C17643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O7",
        "id": "cpd17759",
        "inchikey": "BKRBOORGXGTRIL-PKUNEWLESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol C1",
        "notes": [
            "GC"
        ],
        "pka": "1:20:12.83;1:22:13.72;1:23:11.35;1:26:17.72",
        "pkb": "1:13:-8.67;1:14:-6.36;1:17:-4.47;1:20:-3.72;1:22:-3.45;1:23:-4.39;1:26:-1.61",
        "smiles": "C[C@H]1CC[C@]2(O)[C@@]3(C)C[C@]4(O)O[C@]2(C(=O)[C@]4(C)C([C@@H](C)CO)=CC3=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ursocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid; 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid; 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-oic acid; 7-Epicholic acid; 7-epicholate; 7-epicholic acid; 7beta-Hydroxyisocholic acid; Ursocholate; Ursocholic acid; ursocholic acid",
            "KEGG: C17644",
            "MetaCyc: CPD-12450"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17760",
        "inchikey": "BHQCQFFYRZLCQQ-UTLSPDKDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ursocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.48;1:27:18.30",
        "pkb": "1:26:-0.16;1:27:-1.47;1:29:-0.73",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol A",
            "KEGG: C17645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O7",
        "id": "cpd17761",
        "inchikey": "WIFHAKQJYHVTQK-TZKDRYALSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol A",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.64;1:15:12.99;1:24:17.59;1:26:11.89;1:27:14.20",
        "pkb": "1:13:-3.42;1:15:-3.66;1:20:-7.08;1:24:-1.67;1:26:-4.13;1:27:-3.68",
        "smiles": "CC1=C(C(C)CO)C[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]34O)[C@@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Epideoxycholic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Epideoxycholate; 12-Epideoxycholic acid",
            "KEGG: C17646"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd17762",
        "inchikey": "KXGVEGMKQFWNSR-MFSKYVBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "12-Epideoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.65;1:27:18.30",
        "pkb": "1:26:-0.35;1:27:-1.40",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Muricholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid; 3alpha,6beta,7alpha-trihydroxy-5beta-cholan-24-oic acid; 5beta-Cholanic acid-3alpha,6beta,7alpha-triol; 5beta-cholanic acid-3alpha,6beta,7alpha-triol; alpha-Muricholate; alpha-Muricholic acid; alpha-muricholate; alpha-muricholic acid",
            "KEGG: C17647",
            "MetaCyc: CPD-16585"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17763",
        "inchikey": "DKPMWHFRUGMUKF-GDYCBZMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "alpha-Muricholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.60;1:26:15.47;1:28:13.62;1:29:14.85",
        "pkb": "1:26:-2.69;1:28:-3.27;1:29:-3.26",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hyocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid; 6alpha-Hydroxychenodeoxycholic acid; Hyocholate; Hyocholic acid; Iocholic acid; alpha-Hyocholic acid; gamma-Muricholate",
            "KEGG: C17649"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17764",
        "inchikey": "DKPMWHFRUGMUKF-KWXDGCAGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hyocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.60;1:26:15.47;1:28:13.62;1:29:14.85",
        "pkb": "1:26:-2.69;1:28:-3.27;1:29:-3.26",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vulpecholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid; Vulpecholate; Vulpecholic acid",
            "KEGG: C17650"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17765",
        "inchikey": "GYUVAHWOVINGNE-RMVWDZDYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Vulpecholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.60;1:26:15.37;1:29:14.50",
        "pkb": "1:26:-2.73;1:28:-0.61;1:29:-2.97",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)[C@@H](O)C[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Phocaecholic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha,23R-Tetrahydroxycholanic acid; alpha-Phocaecholic acid",
            "KEGG: C17651"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.03,
        "deltagerr": 7.12,
        "formula": "C24H39O6",
        "id": "cpd17766",
        "inchikey": "UJYLRDMHTJWIQW-SWSYAYITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "alpha-Phocaecholic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:3.91;1:26:18.30;1:29:14.28",
        "pkb": "1:26:-1.47;1:28:-0.73;1:29:-3.80;1:30:-0.16",
        "smiles": "C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol D1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol D1",
            "KEGG: C17652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O5",
        "id": "cpd17767",
        "inchikey": "RZCWUZMNOGOMNA-UBOJSRQSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol D1",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.22;1:19:14.71;1:21:11.54;1:25:17.71",
        "pkb": "1:13:-4.38;1:16:-3.62;1:19:-2.93;1:21:-4.31;1:25:-1.61",
        "smiles": "CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@H]2CC[C@](C)(O)[C@H]24)[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol D2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol D2",
            "KEGG: C17653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O6",
        "id": "cpd17768",
        "inchikey": "SHKTYUCWKCFSRV-CZKDAFKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol D2",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.98;1:17:13.14;1:20:14.83;1:22:11.54;1:26:17.71",
        "pkb": "1:13:-4.39;1:16:-3.24;1:17:-3.63;1:20:-2.97;1:22:-4.31;1:26:-1.61",
        "smiles": "CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)CC[C@](C)(O)[C@@H]42)[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Phocaecholate",
        "abstract_compound": null,
        "aliases": [
            "Name: (23R)-Hydroxychenodeoxycholate; beta-Phocaecholate; beta-Phocaecholic acid",
            "KEGG: C17654"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.19,
        "deltagerr": 7.15,
        "formula": "C24H39O5",
        "id": "cpd17769",
        "inchikey": "SLDVWYDDPPFGHK-WEZRZJDESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-Phocaecholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.02;1:26:18.30;1:29:14.28",
        "pkb": "1:26:-1.43;1:28:-0.54;1:29:-3.80",
        "smiles": "C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol D3",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol D3",
            "KEGG: C17655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O6",
        "id": "cpd17770",
        "inchikey": "HQUSKUTUDDZKOD-SPYAUYPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol D3",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.02;1:17:13.15;1:21:11.54;1:25:17.71;1:26:15.02",
        "pkb": "1:13:-4.38;1:16:-3.24;1:17:-3.63;1:21:-4.31;1:25:-1.61;1:26:-2.87",
        "smiles": "CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)C[C@H](O)C(C)[C@@H]42)[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol D4",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol D4",
            "KEGG: C17656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O5",
        "id": "cpd17771",
        "inchikey": "HYKMWLWHCAPOKZ-JSZONCCWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol D4",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.02;1:17:13.15;1:21:11.54;1:25:15.02",
        "pkb": "1:13:-4.38;1:16:-3.24;1:17:-3.63;1:21:-4.31;1:25:-2.87",
        "smiles": "CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H]42)[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bitocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bitocholate; Bitocholic acid",
            "KEGG: C17657"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.19,
        "deltagerr": 7.15,
        "formula": "C24H39O5",
        "id": "cpd17772",
        "inchikey": "JVQJVQQIJKFTBS-OIQRMTBLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Bitocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:4.08;1:26:18.30;1:28:14.28",
        "pkb": "1:26:-1.40;1:28:-3.80;1:29:-0.35",
        "smiles": "C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isolithocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Epilithocholic acid; 3-beta-hydroxy-5-beta-cholan-24-oate; 3-beta-hydroxy-5-beta-cholanate; 3-beta-hydroxycholanic acid; 3beta-Hydroxy-5beta-cholan-24-oic acid; Isolithocholate; Isolithocholic acid; beta-Lithocholanic acid; beta-Lithocholic acid; isolithocholate; isolithocolic acid",
            "KEGG: C17658",
            "MetaCyc: CPD-18797"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -86.31,
        "deltagerr": 7.19,
        "formula": "C24H39O3",
        "id": "cpd17773",
        "inchikey": "SMEROWZSTRWXGI-WFVDQZAMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isolithocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.79;1:25:18.30",
        "pkb": "1:25:-1.36",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol E",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol E",
            "KEGG: C17659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O8",
        "id": "cpd17774",
        "inchikey": "KFWCNRCQYZWAFT-LVSPXQLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cinncassiol E",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.63;1:22:12.57;1:23:14.31;1:24:11.64;1:26:9.59;1:28:10.62",
        "pkb": "1:1:-4.11;1:15:-4.82;1:17:-3.72;1:22:-4.23;1:23:-3.64;1:24:-4.65;1:26:-5.12;1:28:-4.75",
        "smiles": "CC(C)[C@@]12C[C@]3(O)[C@]4(O)[C@](C)(O1)C1(O)O[C@]4(O)[C@]4(O)[C@H](C)CC[C@]4(O)[C@@]3(C)C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isochenodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta, 7alpha-dihydroxy-5beta-cholanic acid; 3beta,7alpha-Dihydroxy-5beta-cholanic acid; Isochenodeoxycholate; Isochenodeoxycholic acid; isochenodeoxycholate",
            "KEGG: C17660",
            "MetaCyc: CPD-18826"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd17775",
        "inchikey": "RUDATBOHQWOJDD-JGFDLHJZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isochenodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.60;1:27:18.30",
        "pkb": "1:26:-0.54;1:27:-1.43",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha,12alpha-Dihydroxy-5beta-cholanic acid; 7alpha,12alpha-Dihydroxycholanoic acid; Isodeoxycholate; Isodeoxycholic acid",
            "KEGG: C17661"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd17776",
        "inchikey": "ZHCAAZIHTDCFJX-QLEQUTGBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isodeoxycholate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.48",
        "pkb": "1:27:-0.82;1:28:-0.19",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoursodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid; 3beta,7beta-Dihydroxy-5beta-cholanoic acid; Isoursodeoxycholate; Isoursodeoxycholic acid",
            "KEGG: C17662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd17777",
        "inchikey": "RUDATBOHQWOJDD-DNMBCGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isoursodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.60;1:27:18.30",
        "pkb": "1:26:-0.54;1:27:-1.43",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phenylpropyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phenylpropyl acetate; Hydrocinnamyl acetate",
            "KEGG: C17663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.05,
        "deltagerr": 0.79,
        "formula": "C11H14O2",
        "id": "cpd17778",
        "inchikey": "JRJGKUTZNBZHNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hydrocinnamyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-6.99",
        "smiles": "CC(=O)OCCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allochenodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-Dihydroxy-5alpha-cholanoic acid; Allochenodeoxycholate; Allochenodeoxycholic acid",
            "KEGG: C17664"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd17779",
        "inchikey": "RUDATBOHQWOJDD-IKAPKQLESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Allochenodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.60;1:27:18.30",
        "pkb": "1:26:-0.54;1:27:-1.43",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Phenylpropyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenylpropyl acetate",
            "KEGG: C17665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.58,
        "deltagerr": 0.8,
        "formula": "C11H14O2",
        "id": "cpd17780",
        "inchikey": "RVPTTWAAIKMYAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Phenylpropyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.00",
        "smiles": "CC(=O)OCC(C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phenylpropyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenylpropyl acetate",
            "KEGG: C17666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.58,
        "deltagerr": 0.8,
        "formula": "C11H14O2",
        "id": "cpd17781",
        "inchikey": "KPUCACGWLYWKKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-Phenylpropyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.01",
        "smiles": "CCC(OC(C)=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Avicholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Avicholate; Avicholic acid",
            "KEGG: C17667"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17782",
        "inchikey": "PFMAXGIVRQIQPX-JSFQCDATSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Avicholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.48;1:27:18.30;1:28:19.88",
        "pkb": "1:26:-0.29;1:27:-1.50;1:28:-0.84",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Haemulcholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic acid; Haemulcholate; Hemulcholic acid",
            "KEGG: C17668"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.19,
        "deltagerr": 7.15,
        "formula": "C24H39O5",
        "id": "cpd17783",
        "inchikey": "IPSHXEXQGICLQN-KLRYQPFDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Haemulcholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.44;1:27:18.30;1:28:14.97",
        "pkb": "1:26:-0.54;1:27:-1.43;1:28:-2.94",
        "smiles": "C[C@H]([C@@H](O)CC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chryso-obtusin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chryso-obtusin",
            "KEGG: C17669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.17,
        "deltagerr": 4.8,
        "formula": "C19H18O7",
        "id": "cpd17784",
        "inchikey": "ZMDXTRSTKHTSCE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Chryso-obtusin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:8.29",
        "pkb": "1:8:-5.70;1:10:-8.47;1:12:-7.56;1:14:-5.21;1:18:-4.82;1:21:-4.35;1:24:-6.09",
        "smiles": "COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aurantio-obtusin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aurantio-obtusin",
            "KEGG: C17670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.94,
        "deltagerr": 4.57,
        "formula": "C17H14O7",
        "id": "cpd17785",
        "inchikey": "RNXZPKOEJUFJON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aurantio-obtusin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.52;1:15:7.75;1:23:8.42",
        "pkb": "1:8:-7.51;1:11:-8.40;1:13:-4.50;1:15:-5.81;1:17:-5.26;1:20:-4.66;1:23:-6.09",
        "smiles": "COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norrubrofusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,8-trihydroxy-2-methylbenzo[g]chromen-4-one; Norrubrofusarin; nor-rubrofusarin; norrubrofusarin",
            "KEGG: C17671",
            "MetaCyc: CPD-18241"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.96,
        "deltagerr": 2.88,
        "formula": "C14H9O5",
        "id": "cpd17786",
        "inchikey": "RVRLLYKHCMHGKV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Norrubrofusarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.64;1:18:10.09;1:19:6.83",
        "pkb": "1:14:-5.34;1:15:-8.13;1:17:-6.09;1:18:-6.24;1:19:-6.84",
        "smiles": "Cc1cc(=O)c2c([O-])c3c(O)cc(O)cc3cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Torachrysone",
        "abstract_compound": null,
        "aliases": [
            "Name: Torachrysone",
            "KEGG: C17672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.93,
        "deltagerr": 2.3,
        "formula": "C14H14O4",
        "id": "cpd17787",
        "inchikey": "BIJOPUWEMBBDEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Torachrysone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:8.15;1:13:9.36;1:15:16.50",
        "pkb": "1:11:-4.84;1:12:-6.29;1:13:-5.37;1:16:-7.57",
        "smiles": "COc1cc(O)c2c(O)c(C(C)=O)c(C)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toralactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Toralactone",
            "KEGG: C17673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.58,
        "deltagerr": 2.71,
        "formula": "C15H12O5",
        "id": "cpd17788",
        "inchikey": "WEHXAEGTVPWKDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Toralactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.45;1:17:9.66",
        "pkb": "1:15:-4.84;1:16:-5.90;1:17:-4.48;1:18:-7.13",
        "smiles": "COc1cc(O)c2c(O)c3c(=O)oc(C)cc3cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cassiaside B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cassiaside B2",
            "KEGG: C17674"
        ],
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        "comprised_of": null,
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        "abbreviation": "Magnoloside B",
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        "abbreviation": "Magnoloside C",
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        "abbreviation": "Neoarctin A",
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        "abbreviation": "Neoarctin B",
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    {
        "abbreviation": "Lappaol A",
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            "Name: Lappaol A",
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        "abbreviation": "Lappaol B",
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        "abbreviation": "Lappaol C",
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    {
        "abbreviation": "Allodeoxycholate",
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            "Name: 3alpha,12alpha-Dihydroxy-5alpha-cholanoic acid; 5alpha-Deoxycholic acid; Allodeoxycholate",
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    {
        "abbreviation": "Ursodeoxycholoyl-CoA",
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        "abbreviation": "4-(4-Hydroxyphenyl)-2-butanol",
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    {
        "abbreviation": "Gentamicin A2",
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            "MetaCyc: CPD-14207"
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    {
        "abbreviation": "Gentamicin X2",
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            "MetaCyc: CPD-14214"
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    },
    {
        "abbreviation": "Antibiotic G-418",
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            "MetaCyc: CPD-14209"
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    },
    {
        "abbreviation": "Antibiotic JI-20A",
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            "MetaCyc: CPD-14215"
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        "deltagerr": 2.85,
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        "id": "cpd17806",
        "inchikey": "YQGZDAPJXRYYLX-ZFAMMYHGSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "JI-20A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.48;1:20:13.00;1:33:13.50",
        "pkb": "1:14:-3.78;1:17:9.67;1:19:8.69;1:20:-3.63;1:21:9.17;1:30:7.45;1:31:8.11;1:33:-3.62",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antibiotic JI-20B",
        "abstract_compound": null,
        "aliases": [
            "Name: Antibiotic JI-20B; JI-20B",
            "KEGG: C17705",
            "MetaCyc: CPD-14210"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 149.21,
        "deltagerr": 2.86,
        "formula": "C20H46N5O9",
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        "name": "JI-20B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.48;1:20:13.00;1:34:13.50",
        "pkb": "1:14:-3.78;1:17:9.71;1:19:7.46;1:20:-3.63;1:21:8.79;1:31:9.23;1:32:8.13;1:34:-3.62",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gentamicin C2b",
        "abstract_compound": null,
        "aliases": [
            "Name: Gentamicin C2b; Sagamicin; gentamicin C2b",
            "KEGG: C17706",
            "MetaCyc: CPD-15231"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 235.58,
        "deltagerr": 3.43,
        "formula": "C20H46N5O7",
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        "inchikey": "DNYGXMICFMACRA-XHEDQWPISA-S",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Sagamicin",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.55;1:16:13.84;1:20:13.16",
        "pkb": "1:14:-3.78;1:16:-3.42;1:17:9.54;1:19:8.69;1:20:-3.63;1:21:7.57;1:30:9.14;1:31:10.06",
        "smiles": "C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lividomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Lividomiosaminol; Lividomycin A; lividomycin A",
            "KEGG: C17707; G09624",
            "MetaCyc: CPD-14175"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -0.92,
        "deltagerr": 2.89,
        "formula": "C29H60N5O18",
        "id": "cpd17809",
        "inchikey": "DBLVDAUGBTYDFR-SWMBIRFSSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lividomycin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.02;1:48:12.61;1:50:13.92",
        "pkb": "1:21:9.77;1:22:8.25;1:32:8.70;1:35:-3.95;1:39:7.61;1:41:9.18;1:48:-3.95;1:50:-3.68",
        "smiles": "[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fortimicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Astromicin; Fortimicin A",
            "KEGG: C17708"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 186.17,
        "deltagerr": 2.91,
        "formula": "C17H39N5O6",
        "id": "cpd17810",
        "inchikey": "BIDUPMYXGFNAEJ-APGVDKLISA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Astromicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.16;1:28:13.77",
        "pkb": "1:8:-4.63;1:9:-3.48;1:10:8.50;1:19:9.09;1:20:9.83;1:23:7.93;1:26:-3.42;1:28:-3.47",
        "smiles": "CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H]([C@H](C)[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@@H]1N(C)C(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fortimicin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Fortimicin B",
            "KEGG: C17709"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 194.41,
        "deltagerr": 2.58,
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        "id": "cpd17811",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Fortimicin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.17;1:24:13.79",
        "pkb": "1:1:8.84;1:8:-6.34;1:9:-3.47;1:10:8.36;1:13:-7.79;1:19:9.27;1:20:9.88;1:24:-3.46",
        "smiles": "C[NH2+][C@@H]1[C@@H](OC)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H]([C@H](C)[NH3+])CC[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sannamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Istamycin A; Sannamycin A",
            "KEGG: C17710"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 232.05,
        "deltagerr": 3.2,
        "formula": "C17H39N5O5",
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "Istamycin A",
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            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.45",
        "pkb": "1:8:-4.61;1:9:-3.48;1:10:8.76;1:13:-8.18;1:19:9.26;1:20:9.95;1:23:8.02;1:26:-3.41",
        "smiles": "C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H](N(C)C(=O)C[NH3+])[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sannamycin B",
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        "aliases": [
            "Name: Istamycin A0; Sannamycin B",
            "KEGG: C17711"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 240.3,
        "deltagerr": 3.17,
        "formula": "C15H36N4O4",
        "id": "cpd17813",
        "inchikey": "GKYYNFPFPFRFFN-LHPGNBRISA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sannamycin B",
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            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.48",
        "pkb": "1:1:8.67;1:8:-6.32;1:9:-3.47;1:10:9.55;1:11:-7.87;1:13:-8.84;1:19:9.14;1:20:10.07",
        "smiles": "C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paromomycin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Neomycin F; Paromomycin II; aminosidine; humatin; monomycin; paromomycin",
            "KEGG: C17712",
            "MetaCyc: CPD-14177"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 20.14,
        "deltagerr": 2.7,
        "formula": "C23H50N5O14",
        "id": "cpd17814",
        "inchikey": "UOZODPSAJZTQNH-VZXHOKRSSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Neomycin F",
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            "EQU"
        ],
        "pka": "1:34:12.90;1:36:12.23;1:39:13.45",
        "pkb": "1:21:9.68;1:22:8.38;1:32:7.47;1:34:-3.63;1:36:-3.95;1:39:-3.62;1:40:7.96;1:42:8.91",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dl-alpha-Tocopheryl sodium phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: dl-alpha-Tocopheryl sodium phosphate",
            "KEGG: C17713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H50NaO5P",
        "id": "cpd17815",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "dl-alpha-Tocopheryl sodium phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Dehydrofalcarinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrofalcarinol",
            "KEGG: C17716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 204.64,
        "deltagerr": 9.37,
        "formula": "C17H22O",
        "id": "cpd17816",
        "inchikey": "JRLHSTVTOOELAF-QXPKXGMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dehydrofalcarinol",
        "notes": [
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        ],
        "pka": "1:16:13.29",
        "pkb": "1:16:-3.55",
        "smiles": "C=CCCCCC/C=C\\CC#CC#C[C@H](O)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Phenyl-1,3-pentadiyne",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Phenyl-1,3-pentadiyne",
            "KEGG: C17717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 222.4,
        "deltagerr": 8.5,
        "formula": "C11H8",
        "id": "cpd17817",
        "inchikey": "ZZGANZXITREHOP-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5-Phenyl-1,3-pentadiyne",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C#CC#CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamethoxazole sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamethoxazole sodium",
            "KEGG: C17718"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N3NaO3S",
        "id": "cpd17818",
        "inchikey": "HNYWPNAAJSBGMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sulfamethoxazole sodium",
        "notes": [
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        "pka": "1:9:6.08",
        "pkb": "1:7:2.02;1:16:-0.71",
        "smiles": "Cc1conc1[N-]S(=O)(=O)c1ccc(N)cc1.[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tenitramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tenitramine",
            "KEGG: C17719"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H21N6O12",
        "id": "cpd17819",
        "inchikey": "DLDKCSIJFIPYRK-UHFFFAOYSA-O",
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        "name": "Tenitramine",
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        "pka": "",
        "pkb": "1:1:3.47;1:4:7.60;1:8:-6.21;1:13:-6.98;1:20:-6.63;1:25:-7.41",
        "smiles": "O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CC[NH+](CCO[N+](=O)[O-])CCO[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difenpiramide",
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        "aliases": [
            "Name: Difenpiramide",
            "KEGG: C17720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 228.17,
        "deltagerr": 1.87,
        "formula": "C19H16N2O",
        "id": "cpd17820",
        "inchikey": "PWHROYKAGRUWDQ-UHFFFAOYSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Difenpiramide",
        "notes": [
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            "EQU"
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        "pka": "1:7:12.02",
        "pkb": "1:6:4.04;1:10:-9.65",
        "smiles": "O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinyl ether",
            "KEGG: C17721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.66,
        "deltagerr": 0.89,
        "formula": "C4H6O",
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        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Vinyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-5.12",
        "smiles": "C=COC=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Narcobarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: Narcobarbital",
            "KEGG: C17722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15BrN2O3",
        "id": "cpd17822",
        "inchikey": "WGMASVSHOSNKMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Narcobarbital",
        "notes": [
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            "EQ"
        ],
        "pka": "1:8:7.89",
        "pkb": "",
        "smiles": "C=C(Br)CC1(C(C)C)C(=O)NC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metabutethamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Metabutethamine",
            "KEGG: C17723"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 173.06,
        "deltagerr": 1.42,
        "formula": "C13H21N2O2",
        "id": "cpd17823",
        "inchikey": "BXMFKNRZTLNAFY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Metabutethamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:2.88;1:10:-8.11;1:13:9.67",
        "smiles": "CC(C)C[NH2+]CCOC(=O)c1cccc(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethadione",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethadione",
            "KEGG: C17724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.46,
        "deltagerr": 1.22,
        "formula": "C7H11NO3",
        "id": "cpd17824",
        "inchikey": "SIGSNYAYBSJATD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ethadione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCN1C(=O)OC(C)(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptabarbital",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptabarbital",
            "KEGG: C17725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.35,
        "deltagerr": 1.92,
        "formula": "C13H18N2O3",
        "id": "cpd17825",
        "inchikey": "PAZQYDJGLKSCSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Heptabarbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:7.14;1:8:10.81",
        "pkb": "",
        "smiles": "CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Muricholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-oic acid; 3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oic acid; 5beta-Cholanic acid-3alpha,6beta,7beta-triol; 5beta-cholanic acid-3alpha,6beta,7beta-triol; beta-Muricholate; beta-Muricholic acid; beta-muricholate; beta-muricholic acid",
            "KEGG: C17726",
            "MetaCyc: CPD-16583"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17826",
        "inchikey": "DKPMWHFRUGMUKF-CRKPLTDNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "beta-Muricholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.60;1:25:15.47;1:27:13.62;1:28:14.85",
        "pkb": "1:25:-2.69;1:27:-3.27;1:28:-3.26",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-Muricholate",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-Muricholate; omega-Muricholic acid",
            "KEGG: C17727"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17827",
        "inchikey": "DKPMWHFRUGMUKF-NTPBNISXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "omega-Muricholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.60;1:25:15.47;1:27:13.62;1:28:14.85",
        "pkb": "1:25:-2.69;1:27:-3.27;1:28:-3.26",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Idanpramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Idanpramine",
            "KEGG: C17728"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 238.27,
        "deltagerr": 4.04,
        "formula": "C24H30N3O4",
        "id": "cpd17828",
        "inchikey": "HVYGXNYMNHSBGD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Idanpramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.61",
        "pkb": "1:14:-4.55;1:15:-5.15;1:22:-8.84;1:25:8.31",
        "smiles": "COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC[NH+]3CCCCC3)C2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicofetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(1,2-Diphenylethyl)nicotinamide; Nicofetamide",
            "KEGG: C17729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 251.18,
        "deltagerr": 1.89,
        "formula": "C20H18N2O",
        "id": "cpd17829",
        "inchikey": "DWODOIKZDGJOPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nicofetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.01",
        "pkb": "1:13:-2.60;1:17:3.62",
        "smiles": "O=C(NC(Cc1ccccc1)c1ccccc1)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperidione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-Diethyl-2,4-dioxopiperidine; Piperidione",
            "KEGG: C17730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.25,
        "deltagerr": 1.06,
        "formula": "C9H15NO2",
        "id": "cpd17830",
        "inchikey": "RGEVWUKXWFOAID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Piperidione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.47;1:5:19.57",
        "pkb": "1:7:-8.13;1:8:-3.42",
        "smiles": "CCC1(CC)C(=O)CCNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium folinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium folinate",
            "KEGG: C17731"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -128.45,
        "deltagerr": 2.85,
        "formula": "C20H21N7NaO7",
        "id": "cpd17831",
        "inchikey": "UDDUKFYJPZYIPC-ZEDZUCNESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sodium folinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.03;1:14:19.95;1:22:15.96;1:28:3.21;1:31:3.87;2:1:3.09",
        "pkb": "1:4:-7.16;1:10:4.66;1:14:2.60;1:23:-2.05",
        "smiles": "Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium peroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium peroxide",
            "KEGG: C17732"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -32.05,
        "deltagerr": 0.5,
        "formula": "H2MgO2",
        "id": "cpd17832",
        "inchikey": "BRQSHRVUMGSDOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Magnesium peroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:11.52;2:2:14.40",
        "pkb": "2:1:-4.19;2:2:-4.19",
        "smiles": "OO.[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Oxateasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R,24S)-3beta,22,23-Trihydroxy-7-oxa-5alpha-ergostane-6-one; 7-Oxateasterone; 7-oxateasterone",
            "AraCyc: CPD-12498",
            "CornCyc: CPD-12498",
            "KEGG: C17733",
            "MetaCyc: CPD-12498",
            "PlantCyc: CPD-12498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.26,
        "deltagerr": 7.23,
        "formula": "C28H48O5",
        "id": "cpd17833",
        "inchikey": "LLFIMDUWAVPJEJ-ZIXOBUGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7-Oxateasterone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.46;1:31:13.64;1:33:14.86",
        "pkb": "1:7:-2.70;1:18:-7.08;1:31:-3.26;1:33:-3.25",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acetoxolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Acetoxolone; Acetylglycyrrhetinic acid",
            "KEGG: C17734"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -154.05,
        "deltagerr": 12.65,
        "formula": "C32H47O5",
        "id": "cpd17834",
        "inchikey": "FTQDJVZNPJRVPG-XWEVEMRCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Acetoxolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.62;1:34:4.44",
        "pkb": "1:33:-5.10;1:37:-7.01",
        "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Oxatyphasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R,24S)-3alpha,22,23-Trihydroxy-7-oxa-5alpha-ergostane-6-one; (22R,23R,24S)-3alpha,22,23-trihydroxy-24-methyl-B-homo-7-oxa-5alpha-cholestan-6-one; 7-Oxatyphasterol; 7-oxatyphasterol",
            "AraCyc: CPD-12497",
            "CornCyc: CPD-12497",
            "KEGG: C17735",
            "MetaCyc: CPD-12497",
            "PlantCyc: CPD-12497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.26,
        "deltagerr": 7.23,
        "formula": "C28H48O5",
        "id": "cpd17835",
        "inchikey": "LLFIMDUWAVPJEJ-KKOXEEMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7-Oxatyphasterol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.46;1:31:13.64;1:33:14.86",
        "pkb": "1:7:-2.70;1:18:-7.08;1:31:-3.26;1:33:-3.25",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allocholic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid; 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oic acid; 5alpha-cholic acid; Allocholate; Allocholic acid; allocholate; allocholic acid",
            "KEGG: C17737",
            "MetaCyc: CPD-16581"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd17836",
        "inchikey": "BHQCQFFYRZLCQQ-PGHAKIONSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Allocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.30;1:28:4.48",
        "pkb": "1:18:-1.47;1:19:-0.73;1:20:-0.16",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Coumaroyl-diketide-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-Coumaroyl)acetyl-CoA; 4-coumaroyl-diketide-CoA; 4-coumaroyl-diketide-coenzyme A; 4-coumaroylacetyl-CoA; p-Coumaroyl-diketide-CoA; p-coumaroyl-diketide-CoA; p-coumaroyl-diketide-coenzyme A; p-coumaroyldiketide-CoA; p-coumaroyldiketide-coenzyme A",
            "KEGG: C17740",
            "MetaCyc: CPD-12184",
            "PlantCyc: CPD-12184"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -797.61,
        "deltagerr": 3.74,
        "formula": "C32H40N7O19P3S",
        "id": "cpd17837",
        "inchikey": "FZWJGTSJBJBNKS-UVNDZDHISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "p-Coumaroyl-diketide-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.04;1:35:3.27;1:45:0.92;1:46:5.94;1:60:0.83",
        "pkb": "1:12:-6.35;1:52:-1.06;1:54:4.89;1:56:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Feruloyl-diketide-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Feruloyl-diketide-CoA; Feruloylacetyl-CoA; feruloyl-diketide-CoA; feruloylacetyl-CoA",
            "KEGG: C17741",
            "MetaCyc: CPD-12180",
            "PlantCyc: CPD-12180"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -822.44,
        "deltagerr": 3.82,
        "formula": "C33H42N7O20P3S",
        "id": "cpd17838",
        "inchikey": "KBVPPTKWCRMUEW-KEJNSVKLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Feruloyl-diketide-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.51;1:37:3.27;1:47:0.92;1:48:5.94;1:62:0.83",
        "pkb": "1:14:-5.49;1:54:-1.06;1:56:4.89;1:58:-7.46",
        "smiles": "COc1cc(/C=C/C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethoxycurcumin",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethoxycurcumin; demethoxycurcumin; desmethoxycurcumin; monodemethoxycurcumin",
            "KEGG: C17742",
            "MetaCyc: CPD-12187",
            "PlantCyc: CPD-12187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.35,
        "deltagerr": 2.69,
        "formula": "C20H18O5",
        "id": "cpd17839",
        "inchikey": "UEPVWRDHSPMIAZ-IZTHOABVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Demethoxycurcumin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:8.73;1:15:9.31;1:24:9.99",
        "pkb": "1:10:-6.35;1:12:-5.57;1:15:-5.34;1:23:-4.79;1:24:-5.49",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisdemethoxycurcumin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisdemethoxycurcumin; bisdemethoxycurcumin",
            "KEGG: C17743",
            "MetaCyc: CPD-12188",
            "PlantCyc: CPD-12188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.52,
        "deltagerr": 2.54,
        "formula": "C19H16O4",
        "id": "cpd17840",
        "inchikey": "YXAKCQIIROBKOP-HSSGTREWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Bisdemethoxycurcumin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:8.64;1:15:9.70;1:23:9.16",
        "pkb": "1:10:-6.35;1:12:-5.46;1:15:-5.29;1:23:-6.35",
        "smiles": "O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-Hydroxyphenyl)-1-decene-3,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Hydroxyphenyl)-1-decene-3,5-dione; 4-coumaroylhexanoylmethane; p-coumaroylhexanoylmethane",
            "KEGG: C17744",
            "MetaCyc: CPD-13647",
            "PlantCyc: CPD-13647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.33,
        "deltagerr": 1.61,
        "formula": "C16H20O3",
        "id": "cpd17841",
        "inchikey": "BWAVVEBSGHWPHL-QUHNVXOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-(4-Hydroxyphenyl)-1-decene-3,5-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.91;1:19:10.00",
        "pkb": "1:7:-6.35;1:18:-5.50;1:19:-5.20",
        "smiles": "CCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione",
            "KEGG: C17745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.08,
        "deltagerr": 1.92,
        "formula": "C16H20O4",
        "id": "cpd17842",
        "inchikey": "VORIGGILTDYIOW-ANFDWSRQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.79;1:19:8.83;1:20:12.77",
        "pkb": "1:7:-6.68;1:18:-5.58;1:19:-5.29;1:20:-6.30",
        "smiles": "CCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Dehydro-[6]-gingerdione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dehydro-[6]-gingerdione",
            "KEGG: C17746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.4,
        "deltagerr": 1.45,
        "formula": "C17H22O4",
        "id": "cpd17843",
        "inchikey": "GPNSDXAINXYRNZ-YYKRUEADSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-Dehydro-[6]-gingerdione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.99;1:19:9.03",
        "pkb": "1:7:-5.49;1:18:-5.67;1:19:-5.33;1:20:-4.81",
        "smiles": "CCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone",
            "KEGG: C17747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.74,
        "deltagerr": 1.0,
        "formula": "C16H24O3",
        "id": "cpd17844",
        "inchikey": "FRMHHBSZEGRPOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:19:15.09",
        "pkb": "1:7:-5.96;1:18:-7.40;1:19:-2.76",
        "smiles": "CCCCCC(O)CC(=O)CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone; 1-(3,4-dihydroxyphenyl)-5-hydroxy-3-decanone",
            "KEGG: C17748",
            "MetaCyc: CPD-13495",
            "PlantCyc: CPD-13495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.49,
        "deltagerr": 1.29,
        "formula": "C16H24O4",
        "id": "cpd17845",
        "inchikey": "QYRSUDCXGPMNSS-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.74;1:19:15.09;1:20:9.29",
        "pkb": "1:7:-6.29;1:18:-7.40;1:19:-2.76;1:20:-6.30",
        "smiles": "CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Curcumin monoglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Curcumin monoglucoside; QMG; curcumin monoglucoside",
            "AraCyc: CPD-6622",
            "CornCyc: CPD-6622",
            "KEGG: C17749",
            "MetaCyc: CPD-6622",
            "PlantCyc: CPD-6622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.46,
        "deltagerr": 3.02,
        "formula": "C27H30O11",
        "id": "cpd17846",
        "inchikey": "SHKKKJAZAXOQJJ-LVCGPBKYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Curcumin monoglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.87;1:26:9.83;1:35:15.03;1:36:13.20;1:37:14.42;1:38:12.20",
        "pkb": "1:17:-5.43;1:25:-5.01;1:26:-5.49;1:29:-4.28;1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Curcumin diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Curcumin diglucoside; QDG; curcumin diglucoside",
            "AraCyc: CPD-6623",
            "CornCyc: CPD-6623",
            "KEGG: C17750",
            "MetaCyc: CPD-6623",
            "PlantCyc: CPD-6623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -390.14,
        "deltagerr": 4.43,
        "formula": "C33H40O16",
        "id": "cpd17847",
        "inchikey": "HQRWPYNQQYEQRQ-QFGNJOFQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Curcumin diglucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.90;1:35:14.73;1:36:13.47;1:37:14.28;1:38:11.90;1:47:12.98;1:48:15.21;1:49:12.42",
        "pkb": "1:17:-5.47;1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:47:-3.65;1:48:-3.68;1:49:-3.95",
        "smiles": "COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo-Dopa 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo-Dopa 5-O-glucoside; cyclo-dopa 5-O-glucoside",
            "AraCyc: CPD-8656",
            "CornCyc: CPD-8656",
            "KEGG: C17751",
            "MetaCyc: CPD-8656",
            "PlantCyc: CPD-8656"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -130.15,
        "deltagerr": 1.94,
        "formula": "C15H18NO9",
        "id": "cpd17848",
        "inchikey": "PXMFPPFHRQZIHO-OLCQZNMOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "cyclo-Dopa 5-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.76;1:13:9.99;1:14:2.00;1:22:14.42;1:23:13.20;1:24:12.20;1:25:15.03",
        "pkb": "1:6:4.55;1:13:-5.14;1:22:-3.68;1:23:-3.65;1:24:-3.95;1:25:-2.98",
        "smiles": "O=C([O-])[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo-Dopa-glucuronylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo-Dopa-glucuronylglucoside; cyclo-dopa glucuronosyl glucoside; cyclo-dopa glucuronylglucoside",
            "KEGG: C17752",
            "MetaCyc: CPD-8657",
            "PlantCyc: CPD-8657"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -263.92,
        "deltagerr": 2.01,
        "formula": "C21H25NO15",
        "id": "cpd17849",
        "inchikey": "NSZZLJRPLSVZFT-RZVKFFEFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "cyclo-Dopa-glucuronylglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.99;1:15:3.46;1:23:12.87;1:28:19.81;1:33:14.77;1:34:12.16;1:35:13.45;1:36:2.82",
        "pkb": "1:14:-5.14;1:23:-3.69;1:33:-3.69;1:34:-3.95;1:35:-3.73",
        "smiles": "O=C([O-])[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dopaxanthin quinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dopaxanthin quinone; dopaxanthin quinone",
            "KEGG: C17753",
            "MetaCyc: CPD-8672",
            "PlantCyc: CPD-8672",
            "TS_Athaliana: met677_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.68,
        "deltagerr": 4.4,
        "formula": "C18H15N2O8",
        "id": "cpd17850",
        "inchikey": "DVOFEZJSDVPRON-AFUNOPLTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dopaxanthin quinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.70;1:14:5.15;1:20:1.59",
        "pkb": "1:8:-3.27;1:11:8.37;1:28:-9.13",
        "smiles": "O=C([O-])C1=C/C(=C/C=[NH+]\\[C@@H](CC2=CC(=O)C(=O)C=C2)C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxytyramine-betaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxytyramine-betaxanthin; 3-methoxytyramine betaxanthin; betaxanthin",
            "ChlamyCyc: CPD-8757",
            "KEGG: C17754",
            "MetaCyc: CPD-8757",
            "PlantCyc: CPD-8757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.17,
        "deltagerr": 4.18,
        "formula": "C18H20N2O6",
        "id": "cpd17851",
        "inchikey": "SBHOSQZNRDXQAX-WSESCXGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3-Methoxytyramine-betaxanthin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.84;1:14:5.31;1:25:9.94",
        "pkb": "1:8:-3.28;1:11:11.81;1:24:-5.11;1:25:-5.07",
        "smiles": "COc1cc(CC/[NH+]=C\\C=C2\\C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dopamine quinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Dopamine quinone; dopamine quinone",
            "KEGG: C17755",
            "MetaCyc: CPD-8851",
            "PlantCyc: CPD-8851"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 42.96,
        "deltagerr": 1.8,
        "formula": "C8H10NO2",
        "id": "cpd17852",
        "inchikey": "PQPXZWUZIOASKS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dopamine quinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-8.87;1:11:10.08",
        "smiles": "[NH3+]CCC1=CC(=O)C(=O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Descarboxy-cyclo-dopa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Descarboxy-cyclo-dopa; 2-descarboxy-cyclo-dopa; 5,6-Indolinediol; Indoline-5,6-diol",
            "KEGG: C17756",
            "MetaCyc: CPD-8853",
            "PlantCyc: CPD-8853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.74,
        "deltagerr": 2.13,
        "formula": "C8H9NO2",
        "id": "cpd17853",
        "inchikey": "VGSVNUGKHOVSPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5,6-Indolinediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.45;1:11:9.95",
        "pkb": "1:7:5.59;1:10:-6.64;1:11:-6.28",
        "smiles": "Oc1cc2c(cc1O)NCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Descarboxy-betanidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Descarboxy-betanidin; 2-descarboxy-betanidin",
            "KEGG: C17757",
            "MetaCyc: CPD-8854",
            "PlantCyc: CPD-8854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.97,
        "deltagerr": 2.67,
        "formula": "C17H16N2O6",
        "id": "cpd17854",
        "inchikey": "GHQCCRRSVBDNAW-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Descarboxy-betanidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.50;1:15:4.94;1:16:19.10;1:24:8.30;1:25:11.64",
        "pkb": "1:8:1.26;1:24:-6.40;1:25:-6.41",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2\\CCc3cc(O)c(O)cc32)C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-seco-Dopa",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11NO6",
        "id": "cpd17855",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4,5-seco-Dopa",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "1-O-Feruloyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Feruloyl-D-glucose; 1-O-Feruloyl-beta-D-glucose; 1-O-feruloyl-beta-D-glucose; 1-O-feruloyl-beta-D-glucoside",
            "KEGG: C17759",
            "MetaCyc: CPD-15281; CPD-8673",
            "PlantCyc: CPD-8673",
            "iRS1563: M_C17759_c",
            "iRS1597: C17759_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.46,
        "deltagerr": 1.32,
        "formula": "C16H20O9",
        "id": "cpd17856",
        "inchikey": "JWRQVQWBNRGGPK-PMQCXRHVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-Feruloyl-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.87;1:22:15.03;1:23:13.19;1:24:14.42;1:25:12.20",
        "pkb": "1:7:-5.01;1:8:-5.09;1:14:-6.93;1:16:-4.28;1:22:-2.98;1:23:-3.65;1:24:-3.68;1:25:-3.96",
        "smiles": "COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glabric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Glabric acid",
            "KEGG: C17764"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.44,
        "deltagerr": 12.6,
        "formula": "C30H45O5",
        "id": "cpd17857",
        "inchikey": "HFTWTHSIMCSLFQ-CMLLUXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Glabric acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.63;1:25:19.49;1:32:4.32;1:34:14.71",
        "pkb": "1:25:-0.84;1:27:-5.10;1:34:-3.04",
        "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)[O-])[C@H](O)C[C@]3(C)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Licoricone",
        "abstract_compound": null,
        "aliases": [
            "Name: Licoricone",
            "KEGG: C17765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.68,
        "deltagerr": 2.97,
        "formula": "C22H21O6",
        "id": "cpd17858",
        "inchikey": "GGWMNTNDTRKETA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Licoricone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:6.46;1:25:8.65",
        "pkb": "1:6:-5.62;1:11:-8.28;1:12:-7.99;1:19:-5.04;1:22:-4.50;1:25:-5.62",
        "smiles": "COc1cc(O)c(-c2coc3cc([O-])ccc3c2=O)c(OC)c1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sarcostin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sarcostin",
            "KEGG: C17770"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -203.56,
        "deltagerr": 12.35,
        "formula": "C21H34O6",
        "id": "cpd17859",
        "inchikey": "WIOBOUWMWWLZKG-QBZJCNLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sarcostin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.32;1:21:14.74;1:23:13.43;1:24:12.78;1:25:14.20;1:26:18.20",
        "pkb": "1:20:-3.14;1:21:-3.01;1:23:-3.53;1:24:-3.60;1:25:-3.51;1:26:-1.40",
        "smiles": "C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lithospermoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Griffonin; Lithospermoside",
            "KEGG: C17771"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -201.96,
        "deltagerr": 5.82,
        "formula": "C14H19NO8",
        "id": "cpd17860",
        "inchikey": "WIIDBJNWXCWLKF-VVAXPEBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Griffonin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.70;1:10:13.38;1:11:12.14;1:12:15.18;1:21:14.24;1:22:12.85",
        "pkb": "1:6:-4.10;1:7:-4.97;1:9:-3.68;1:10:-3.65;1:11:-3.95;1:12:-2.98;1:21:-3.36;1:22:-3.64",
        "smiles": "N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gambiriin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambiriin A1",
            "KEGG: C17772"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.09,
        "deltagerr": 5.6,
        "formula": "C30H28O12",
        "id": "cpd17861",
        "inchikey": "AAOPKIFUFWCDQZ-KEQINOFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Gambiriin A1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
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        "abbreviation": "Gambiriin A2",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambiriin A2",
            "KEGG: C17773"
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    },
    {
        "abbreviation": "Gambiriin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambiriin A3",
            "KEGG: C17774"
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    {
        "abbreviation": "Gambiriin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambiriin B1",
            "KEGG: C17775"
        ],
        "charge": 0,
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        "name": "Gambiriin B1",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gambiriin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambiriin B2",
            "KEGG: C17776"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gambiriin B3",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambiriin B3",
            "KEGG: C17777"
        ],
        "charge": 0,
        "comprised_of": null,
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        "id": "cpd17866",
        "inchikey": "FFCVTFZKQFEUKL-YJRUHBOJSA-N",
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        "name": "Gambiriin B3",
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        "pka": "1:14:9.56;1:23:10.64;1:24:9.99;1:32:8.74;1:33:12.44;1:34:13.00;1:40:11.69;1:41:9.19",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobarbaloin",
        "abstract_compound": null,
        "aliases": [
            "Name: Aloin B; Isobarbaloin",
            "KEGG: C17778"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.93,
        "formula": "C21H22O9",
        "id": "cpd17867",
        "inchikey": "AFHJQYHRLPMKHU-WEZNYRQKSA-N",
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "Aloin B",
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        ],
        "pka": "1:1:15.76;1:18:13.47;1:21:8.31;1:24:8.97;1:27:14.26;1:28:15.15;1:29:12.59;1:30:14.71",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Aloinoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Aloinoside A",
            "KEGG: C17779"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.34,
        "deltagerr": 3.99,
        "formula": "C27H32O13",
        "id": "cpd17868",
        "inchikey": "BUPDVJFRVYWYEV-PIVIZACJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aloinoside A",
        "notes": [
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        "pka": "1:18:13.18;1:21:8.31;1:24:8.97;1:27:14.54;1:29:12.65;1:38:12.07;1:39:15.11;1:40:13.69",
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        "smiles": "C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aloinoside B",
        "abstract_compound": null,
        "aliases": [
            "Name: Aloinoside B",
            "KEGG: C17780"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.34,
        "deltagerr": 3.99,
        "formula": "C27H32O13",
        "id": "cpd17869",
        "inchikey": "BUPDVJFRVYWYEV-SGAFVUFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Aloinoside B",
        "notes": [
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        "pka": "1:18:13.18;1:21:8.31;1:24:8.97;1:27:14.54;1:29:12.65;1:38:12.07;1:39:15.11;1:40:13.69",
        "pkb": "1:18:-3.63;1:21:-5.63;1:24:-5.62;1:27:-3.64;1:29:-3.64;1:38:-3.95;1:39:-3.68;1:40:-3.61",
        "smiles": "C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2''-o-p-Coumaroylaloesin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-o-p-Coumaroylaloesin",
            "KEGG: C17781"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -276.43,
        "deltagerr": 3.39,
        "formula": "C28H27O11",
        "id": "cpd17870",
        "inchikey": "QACRJXSXSVUOFZ-HINKZNOMSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "2''-o-p-Coumaroylaloesin",
        "notes": [
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        ],
        "pka": "1:13:19.14;1:16:6.20;1:25:12.74;1:26:14.05;1:38:9.40;1:39:14.82",
        "pkb": "1:10:-5.40;1:16:-8.09;1:19:-4.22;1:25:-3.66;1:26:-3.65;1:38:-5.95;1:39:-2.98",
        "smiles": "CC(=O)Cc1cc(=O)c2c(C)cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dimethoxyallylbenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dimethoxyallylbenzene",
            "KEGG: C17782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.15,
        "deltagerr": 1.82,
        "formula": "C11H14O2",
        "id": "cpd17871",
        "inchikey": "NOYCNNBWHOVQFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3,5-Dimethoxyallylbenzene",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.54;1:12:-5.16",
        "smiles": "C=CCc1cc(OC)cc(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capillanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Capillanol",
            "KEGG: C17783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.97,
        "deltagerr": 4.71,
        "formula": "C12H14O",
        "id": "cpd17872",
        "inchikey": "WWNYBNQWIHBNIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Capillanol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.95",
        "pkb": "1:13:-1.95",
        "smiles": "CC(O)CC#CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Methylcapillarisin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Methylcapillarisin; 4'-methylcapillarisin; 4H-1-benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-; 5,7-Dihydroxy-4',6-dimethoxyflavone; 5,7-dihydroxy-4',6-dimethoxyflavone; 6,4'-dimethoxyscutellarein; 6-methoxy-4'-methylapigenin; 6-methoxyacacetin; flavone, 5,7-dihydroxy-4',6-dimethoxy-; hortensin; pectolinarigenin; scutellarein 6,4'-dimethyl ether",
            "KEGG: C17784",
            "MetaCyc: CPD-15478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.22,
        "deltagerr": 2.59,
        "formula": "C17H14O6",
        "id": "cpd17873",
        "inchikey": "GPQLHGCIAUEJQK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4'-Methylcapillarisin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.10;1:14:8.68",
        "pkb": "1:10:-5.61;1:12:-6.83;1:13:-5.05;1:14:-5.52;1:15:-8.13;1:21:-4.52",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylcapillarisin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5-dihydroxy-6,7-dimethoxyflavone; 6,7-dimethoxyscutellarein; 7-Methylcapillarisin; 7-methylcapillarisin; Cirsimaritin; Scrophulein; cirsimaritin; scrophulein",
            "KEGG: C17785",
            "MetaCyc: CPD-16765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.22,
        "deltagerr": 2.59,
        "formula": "C17H14O6",
        "id": "cpd17874",
        "inchikey": "ZIIAJIWLQUVGHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Scrophulein",
        "notes": [
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        "pka": "1:14:7.87;1:21:8.79",
        "pkb": "1:10:-5.69;1:12:-4.57;1:13:-5.15;1:14:-5.57;1:15:-8.13;1:21:-6.39",
        "smiles": "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Demethoxycapillarisin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Demethoxycapillarisin",
            "KEGG: C17786"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -117.72,
        "deltagerr": 2.49,
        "formula": "C15H9O6",
        "id": "cpd17875",
        "inchikey": "UBSCDKPKWHYZNX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6-Demethoxycapillarisin",
        "notes": [
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            "EQ"
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        "pka": "1:11:6.50;1:12:8.09;1:21:9.59",
        "pkb": "1:6:-6.40;1:11:-7.69;1:12:-6.38;1:13:-8.49;1:14:-5.21;1:21:-5.91",
        "smiles": "O=c1cc(Oc2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arcapillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Arcapillin",
            "KEGG: C17787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.53,
        "deltagerr": 3.12,
        "formula": "C18H16O8",
        "id": "cpd17876",
        "inchikey": "IZWKTABKAJGBFW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Arcapillin",
        "notes": [
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            "EQ"
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        "pka": "1:12:7.86;1:23:8.71;1:24:10.10",
        "pkb": "1:6:-5.28;1:11:-4.87;1:12:-5.57;1:13:-8.14;1:15:-5.76;1:23:-6.18;1:24:-5.24;1:25:-4.40",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eupatolitin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-chromen-4-one; 3,3',4',5-tetrahydroxy-6,7-dimethoxyflavone; Eupatolitin; eupatoletin; eupatolitin",
            "KEGG: C17788",
            "MetaCyc: CPD-14910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -195.96,
        "deltagerr": 2.85,
        "formula": "C17H14O8",
        "id": "cpd17877",
        "inchikey": "WYKWHSPRHPZRCR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Eupatolitin",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:12:8.54;1:23:9.99;1:24:12.82;1:25:7.62",
        "pkb": "1:6:-5.73;1:11:-4.58;1:12:-5.59;1:13:-8.91;1:15:-5.17;1:23:-6.74;1:24:-6.32;1:25:-3.98",
        "smiles": "COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capillartemisin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Capillartemisin A",
            "KEGG: C17789"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 158.16,
        "deltagerr": 1.73,
        "formula": "C19H23O4",
        "id": "cpd17878",
        "inchikey": "HEFPIIHDRLNTDN-JBFPSKHUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Capillartemisin A",
        "notes": [
            "GC",
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        ],
        "pka": "1:7:9.12;1:13:15.17;1:23:3.74",
        "pkb": "1:7:-6.06;1:13:-2.73",
        "smiles": "CC(C)=CCc1cc(/C=C/C(=O)[O-])cc(C/C=C(\\C)CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrocorydaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Dehydrocorydaline",
            "KEGG: C17790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 8.59,
        "deltagerr": 3.71,
        "formula": "C22H24NO4",
        "id": "cpd17879",
        "inchikey": "RFKQJTRWODZPHF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dehydrocorydaline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-4.31;1:21:-4.78;1:22:-5.64;1:23:-5.18",
        "smiles": "COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capillartemisin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Capillartemisin B",
            "KEGG: C17795"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 158.16,
        "deltagerr": 1.73,
        "formula": "C19H23O4",
        "id": "cpd17880",
        "inchikey": "HEFPIIHDRLNTDN-ZCVOOGJLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Capillartemisin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.12;1:19:3.74;1:23:15.17",
        "pkb": "1:7:-6.06;1:23:-2.73",
        "smiles": "CC(C)=CCc1cc(/C=C/C(=O)[O-])cc(C/C=C(/C)CO)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norcapillene",
        "abstract_compound": null,
        "aliases": [
            "Name: Norcapillene",
            "KEGG: C17796"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 198.03,
        "deltagerr": 9.35,
        "formula": "C11H8",
        "id": "cpd17881",
        "inchikey": "ACPMYIIORVILBG-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Norcapillene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC#CC#Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl suberate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl suberate; Octanedioic acid dimethyl",
            "KEGG: C17803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.12,
        "deltagerr": 0.97,
        "formula": "C10H18O4",
        "id": "cpd17882",
        "inchikey": "LNLCRJXCNQABMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dimethyl suberate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.72;1:12:-7.33",
        "smiles": "COC(=O)CCCCCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clemaphenol A",
        "abstract_compound": null,
        "aliases": [
            "Name: Clemaphenol A",
            "KEGG: C17808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.38,
        "deltagerr": 3.34,
        "formula": "C20H22O6",
        "id": "cpd17883",
        "inchikey": "VRHZMFGDDGFRLP-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clemaphenol A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:9.49;1:26:10.10",
        "pkb": "1:4:-3.80;1:7:-4.30;1:21:-4.77;1:23:-5.27;1:25:-5.11;1:26:-5.11",
        "smiles": "COc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC)c(O)c4)OC[C@H]23)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polygonimitin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Polygonimitin B",
            "KEGG: C17809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -243.98,
        "deltagerr": 3.62,
        "formula": "C21H22O9",
        "id": "cpd17884",
        "inchikey": "WMAOOSUVFZELAH-CMWLGVBASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Polygonimitin B",
        "notes": [
            "GC",
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        ],
        "pka": "1:17:7.51;1:27:14.42;1:28:12.20;1:29:13.20;1:30:15.03",
        "pkb": "1:7:-3.66;1:17:-6.74;1:18:-5.44;1:25:-4.41;1:27:-3.68;1:28:-3.95;1:29:-3.65;1:30:-2.98",
        "smiles": "Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citreorosein",
        "abstract_compound": null,
        "aliases": [
            "Name: Citreorosein; omega-Hydroxyemodin",
            "KEGG: C17810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.82,
        "deltagerr": 4.29,
        "formula": "C15H10O6",
        "id": "cpd17885",
        "inchikey": "YQHZABGPIPECSQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Citreorosein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.89;1:19:8.10;1:20:9.03;1:21:7.25",
        "pkb": "1:15:-7.48;1:16:-8.34;1:18:-2.95;1:19:-5.66;1:20:-5.36;1:21:-6.67",
        "smiles": "O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Questinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Dihydroxy-3-(hydroxymethyl)-8-methoxy-9,10-anthracenedione; Questinol",
            "KEGG: C17811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.49,
        "deltagerr": 3.99,
        "formula": "C16H12O6",
        "id": "cpd17886",
        "inchikey": "SNBGJGNOQURXCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Questinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.89;1:19:8.16;1:21:7.25",
        "pkb": "1:15:-7.51;1:16:-8.38;1:18:-2.95;1:19:-5.66;1:20:-4.89;1:21:-6.72",
        "smiles": "COc1cc(O)cc2c1C(=O)c1c(O)cc(CO)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lappaol D",
        "abstract_compound": null,
        "aliases": [
            "Name: Lappaol D",
            "KEGG: C17812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.53,
        "deltagerr": 4.0,
        "formula": "C31H36O10",
        "id": "cpd17887",
        "inchikey": "HDTODGZKAUQBPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lappaol D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:9.71;1:37:15.44;1:38:14.13;1:41:10.35",
        "pkb": "1:14:-4.29;1:16:-5.56;1:25:-4.74;1:27:-4.88;1:37:-2.71;1:38:-3.26;1:39:-5.11;1:41:-5.10",
        "smiles": "COc1cc(C(O)C(CO)c2cc(CC3C(=O)OCC3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Trimethoxy-1-allylbenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-Trimethoxy-1-allylbenzene; gamma-Asarone",
            "KEGG: C17821"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.22,
        "deltagerr": 2.61,
        "formula": "C12H16O3",
        "id": "cpd17888",
        "inchikey": "AUNAUZZQBAIQFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "gamma-Asarone",
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.92;1:9:-5.47;1:10:-4.39",
        "smiles": "C=CCc1cc(OC)c(OC)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,5-Trimethoxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5-Trimethoxytoluene",
            "KEGG: C17822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.3,
        "deltagerr": 2.61,
        "formula": "C10H14O3",
        "id": "cpd17889",
        "inchikey": "KCIZTNZGSBSSRM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3,4,5-Trimethoxytoluene",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.44;1:9:-5.01;1:10:-5.59",
        "smiles": "COc1cc(C)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Trimethoxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-Trimethoxytoluene",
            "KEGG: C17823"
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        "comprised_of": null,
        "deltag": 29.3,
        "deltagerr": 2.61,
        "formula": "C10H14O3",
        "id": "cpd17890",
        "inchikey": "UUJBBNSZJILFNT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2,4,5-Trimethoxytoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.39;1:10:-5.46;1:12:-4.91",
        "smiles": "COc1cc(OC)c(OC)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-Asarinol A",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-Asarinol A",
            "KEGG: C17824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.33,
        "deltagerr": 2.36,
        "formula": "C10H14O2",
        "id": "cpd17891",
        "inchikey": "GVTFSJLFFJEHAD-CSMHCCOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(+/-)-Asarinol A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.48",
        "pkb": "1:8:-5.74;1:9:-3.03",
        "smiles": "CC1=C[C@@H](O)[C@H]2[C@@H](C1=O)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-Asarinol B",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-Asarinol B",
            "KEGG: C17825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.61,
        "deltagerr": 4.6,
        "formula": "C10H14O3",
        "id": "cpd17892",
        "inchikey": "SCGLOUANVXWSOO-OKTXDSFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(+/-)-Asarinol B",
        "notes": [
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            "EQ"
        ],
        "pka": "1:13:12.24",
        "pkb": "1:7:-8.16;1:11:-4.23;1:13:-4.01",
        "smiles": "CC1(C)[C@H]2[C@@H]3O[C@@H]3[C@](C)(O)C(=O)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexahydrocurcumin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexahydrocurcumin",
            "KEGG: C17826"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.23,
        "deltagerr": 2.25,
        "formula": "C21H26O6",
        "id": "cpd17893",
        "inchikey": "RSAHICAPUYTWHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hexahydrocurcumin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.44;1:12:15.07;1:23:9.78",
        "pkb": "1:11:-5.06;1:12:-2.77;1:15:-7.40;1:23:-5.10;1:24:-4.59;1:26:-5.19",
        "smiles": "COc1cc(CCC(=O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxy-gamma-sanshool",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxy-gamma-sanshool",
            "KEGG: C17827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 300.78,
        "deltagerr": 1.97,
        "formula": "C18H27NO2",
        "id": "cpd17894",
        "inchikey": "CRPPMKFSMRODIQ-JDXPBYPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Hydroxy-gamma-sanshool",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.33;1:20:14.97",
        "pkb": "1:16:-0.18;1:20:-2.79",
        "smiles": "C/C=C/C=C/C=C\\CC/C=C/C=C/C(=O)NCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dehydrozingerone",
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        "aliases": [
            "Name: Dehydrozingerone",
            "KEGG: C17840"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 45.23,
        "deltagerr": 1.23,
        "formula": "C11H12O3",
        "id": "cpd17895",
        "inchikey": "AFWKBSMFXWNGRE-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dehydrozingerone",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:10:19.69;1:14:9.51",
        "pkb": "1:11:-4.53;1:12:-5.34;1:14:-5.49",
        "smiles": "COc1cc(/C=C/C(C)=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norvisnagin",
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        "aliases": [
            "Name: Norvisnagin",
            "KEGG: C17843"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -68.76,
        "deltagerr": 3.39,
        "formula": "C12H7O4",
        "id": "cpd17896",
        "inchikey": "XNJXARQRJIOYLC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Norvisnagin",
        "notes": [
            "GC",
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        ],
        "pka": "1:16:6.38",
        "pkb": "1:6:-5.39;1:11:-2.82;1:15:-8.16;1:16:-6.84",
        "smiles": "Cc1cc(=O)c2c([O-])c3ccoc3cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sinactine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sinactine",
            "KEGG: C17898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.76,
        "deltagerr": 4.61,
        "formula": "C20H21NO4",
        "id": "cpd17897",
        "inchikey": "UWEHVAXMSWXKRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sinactine",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:8:5.31;1:19:-5.81;1:21:-6.39;1:22:-4.90;1:23:-5.39",
        "smiles": "COc1cc2c(cc1OC)C1Cc3ccc4c(c3CN1CC2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isosinomenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Isosinomenine",
            "KEGG: C17899"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24NO4",
        "id": "cpd17898",
        "inchikey": "OWDQPILTDJLGCN-QHRIQVFBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isosinomenine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.90;1:19:9.81",
        "pkb": "1:15:-8.01;1:17:8.32;1:19:-5.16;1:20:-5.43;1:22:-4.83",
        "smiles": "COC1=C[C@@]23CC[NH+](C)[C@@H](Cc4ccc(OC)c(O)c42)[C@H]3CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Menisdaurilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Menisdaurilide",
            "KEGG: C17900"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.17,
        "deltagerr": 1.77,
        "formula": "C8H8O3",
        "id": "cpd17899",
        "inchikey": "RAXNUTINVDSFEU-RNFRBKRXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Menisdaurilide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:9.56;1:11:15.13",
        "pkb": "1:10:-6.85;1:11:-2.89",
        "smiles": "O=C1C=C2C=C[C@@H](O)C[C@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-N-methylpseudoephedrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-N-Methylpseudoephedrine; (+)-N-methylpseudoephedrine",
            "KEGG: C17903"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 4.81,
        "deltagerr": 1.48,
        "formula": "C11H18NO",
        "id": "cpd17900",
        "inchikey": "FMCGSUUBYTWNDP-GXSJLCMTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "(+)-N-methylpseudoephedrine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.88",
        "pkb": "1:9:8.86;1:11:-3.29",
        "smiles": "C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isozaluzanin C",
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        "aliases": [
            "Name: Isozaluzanin C",
            "KEGG: C17912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.64,
        "deltagerr": 7.29,
        "formula": "C15H18O3",
        "id": "cpd17901",
        "inchikey": "XFVLNEYIZGZDHP-HPCHECBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": null,
        "name": "Isozaluzanin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.60",
        "pkb": "1:17:-2.97;1:18:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H](O)C(=C)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isodehydrocostus lactone",
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        "aliases": [
            "Name: Isodehydrocostus lactone",
            "KEGG: C17913"
        ],
        "charge": 0,
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        "deltag": 41.84,
        "deltagerr": 5.47,
        "formula": "C15H18O2",
        "id": "cpd17902",
        "inchikey": "HOKNRQOXIXGZDY-XUXIUFHCSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": null,
        "name": "Isodehydrocostus lactone",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC=C(C)[C@H]21",
        "source": "Primary Database"
    },
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        "abbreviation": "Nootkatone",
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        "aliases": [
            "Name: (+)-nootkatone; Nootkatone",
            "KEGG: C17914",
            "MetaCyc: CPD-18925"
        ],
        "charge": 0,
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        "deltag": 23.64,
        "deltagerr": 3.42,
        "formula": "C15H22O",
        "id": "cpd17903",
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        "is_core": 1,
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        "name": "Nootkatone",
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            "GC",
            "EQ"
        ],
        "pka": "1:3:18.41",
        "pkb": "1:11:-4.83",
        "smiles": "C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nootkatol",
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        "aliases": [
            "Name: (+)-nootkatol; Nootkatol",
            "KEGG: C17915",
            "MetaCyc: CPD-21400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.63,
        "deltagerr": 3.44,
        "formula": "C15H24O",
        "id": "cpd17904",
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "Nootkatol",
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            "GC",
            "EQ"
        ],
        "pka": "1:11:17.82",
        "pkb": "1:11:-1.56",
        "smiles": "C=C(C)[C@@H]1CCC2=C[C@@H](O)C[C@@H](C)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coixinden A",
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        "aliases": [
            "Name: Coixinden A",
            "KEGG: C17916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.1,
        "deltagerr": 2.18,
        "formula": "C11H10O3",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Coixinden A",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-5.14;1:12:-7.90;1:13:-4.54",
        "smiles": "COC1=CC(=O)c2ccc(OC)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coixinden B",
        "abstract_compound": null,
        "aliases": [
            "Name: Coixinden B",
            "KEGG: C17917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.01,
        "deltagerr": 2.28,
        "formula": "C13H14O4",
        "id": "cpd17906",
        "inchikey": "BIUULCNWWFDCPG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Coixinden B",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:11.77;1:16:17.98",
        "pkb": "1:7:-5.12;1:12:-4.52;1:15:-4.21;1:17:-8.13",
        "smiles": "COC1=CC(O)(C(C)=O)c2ccc(OC)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scabraside",
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        "aliases": [
            "Name: Scabraside",
            "KEGG: C17918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -565.5,
        "deltagerr": 4.89,
        "formula": "C40H44O20",
        "id": "cpd17907",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Scabraside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.11;1:18:14.42;1:20:12.20;1:21:13.20;1:22:15.03",
        "pkb": "1:8:-3.44;1:17:-3.96;1:18:-3.68;1:20:-3.95;1:21:-3.65;1:22:-2.98;1:25:-4.51;1:30:-5.13",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)[C@H](OC(C)=O)[C@H]2OC(=O)c2ccccc2)OC=C2C(=O)OCC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rindoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Rindoside",
            "KEGG: C17919"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.54,
        "formula": "C35H42O21",
        "id": "cpd17908",
        "inchikey": "XINNQYBYFFJBAM-OBOKACSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": null,
        "name": "Rindoside",
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            "GC",
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        ],
        "pka": "1:8:10.11;1:18:12.98;1:20:12.17;1:21:13.53;1:22:15.04;1:46:14.44",
        "pkb": "1:8:-3.44;1:17:-4.70;1:18:-3.68;1:20:-3.95;1:21:-3.65;1:22:-2.98;1:25:-4.09;1:46:-3.53",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroabietic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroabietic acid",
            "KEGG: C17920"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 3.99,
        "formula": "C20H31O2",
        "id": "cpd17909",
        "inchikey": "BTAURFWABMSODR-NZODBCNPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Dihydroabietic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:4.62",
        "pkb": "",
        "smiles": "CC(C)[C@H]1C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scopoloside I",
        "abstract_compound": null,
        "aliases": [
            "Name: Scopoloside I",
            "KEGG: C17921"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 12.07,
        "formula": "C45H72O20",
        "id": "cpd17910",
        "inchikey": "RZEWGZBESSWCSV-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Scopoloside I",
        "notes": [
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        ],
        "pka": "1:30:13.07;1:42:13.85;1:50:12.71;1:51:13.43;1:60:12.32;1:61:14.29;1:62:11.85;1:63:14.89",
        "pkb": "1:30:-3.57;1:42:-3.69;1:50:-3.69;1:51:-3.65;1:60:-3.95;1:61:-3.68;1:62:-3.95;1:63:-3.65",
        "smiles": "CC1COC2(OC3C(O)C4C5CC=C6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scopoloside II",
        "abstract_compound": null,
        "aliases": [
            "Name: Scopoloside II",
            "KEGG: C17922"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 11.33,
        "formula": "C39H62O15",
        "id": "cpd17911",
        "inchikey": "JIVFLIFXUQEQBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Scopoloside II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:14.55;1:30:12.94;1:40:15.05;1:42:14.11;1:49:12.43;1:50:13.73;1:51:13.34;1:54:11.91",
        "pkb": "1:28:-3.28;1:30:-3.57;1:40:-2.98;1:42:-3.69;1:49:-3.95;1:50:-3.68;1:51:-3.65;1:54:-3.95",
        "smiles": "CC1COC2(OC3C(O)C4C5CC=C6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pyridinemethanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyridinemethanamine",
            "KEGG: C17926"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.63,
        "deltagerr": 0.79,
        "formula": "C6H9N2",
        "id": "cpd17912",
        "inchikey": "WOXFMYVTSLAQMO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Pyridinemethanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:2.62;1:8:8.31",
        "smiles": "[NH3+]Cc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiazolylethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Aminoethyl)thiazole; Thiazolylethylamine",
            "KEGG: C17927"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.55,
        "deltagerr": 1.22,
        "formula": "C5H9N2S",
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        "inchikey": "TWZOYAWHWDRMEZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Thiazolylethylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:5:2.91;1:8:9.40",
        "smiles": "[NH3+]CCc1nccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylhistamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylhistamine; 2-methylhistamine",
            "KEGG: C17928",
            "MetaCyc: CPD-10831"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 162.54,
        "deltagerr": 1.32,
        "formula": "C6H13N3",
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        "inchikey": "XDKYTXBAVJELDQ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Methylhistamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.98",
        "pkb": "1:4:6.80;1:8:9.59",
        "smiles": "Cc1[nH]cc(CC[NH3+])[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylhistamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylhistamine; 4-methylhistamine",
            "KEGG: C17929",
            "MetaCyc: CPD-10830"
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        "charge": 2,
        "comprised_of": null,
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        "formula": "C6H13N3",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-Methylhistamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.74",
        "pkb": "1:4:6.73;1:8:9.59",
        "smiles": "Cc1[nH]c[nH+]c1CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimaprit",
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        "aliases": [
            "Name: Dimaprit",
            "KEGG: C17930"
        ],
        "charge": 2,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Dimaprit",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:2:8.88;1:10:10.60",
        "smiles": "C[NH+](C)CCCSC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imetit",
        "abstract_compound": null,
        "aliases": [
            "Name: Imetit",
            "KEGG: C17931"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 44.37,
        "deltagerr": 2.14,
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        "inchikey": "PEHSVUKQDJULKE-UHFFFAOYSA-P",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Imetit",
        "notes": [
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        ],
        "pka": "1:1:14.49",
        "pkb": "1:4:6.71;1:11:10.58",
        "smiles": "NC(=[NH2+])SCCc1c[nH]c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Immepip",
        "abstract_compound": null,
        "aliases": [
            "Name: Immepip",
            "KEGG: C17932"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 214.53,
        "deltagerr": 2.55,
        "formula": "C9H17N3",
        "id": "cpd17918",
        "inchikey": "MCNGUYXRBCIGOV-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Immepip",
        "notes": [
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            "EQU"
        ],
        "pka": "1:1:14.58",
        "pkb": "1:4:6.74;1:10:10.35",
        "smiles": "c1[nH]cc(CC2CC[NH2+]CC2)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioperamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioperamide",
            "KEGG: C17933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24N4S",
        "id": "cpd17919",
        "inchikey": "QKDDJDBFONZGBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Thioperamide",
        "notes": [
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        ],
        "pka": "1:4:13.04;1:13:14.20",
        "pkb": "1:1:6.50",
        "smiles": "S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clobenpropit",
        "abstract_compound": null,
        "aliases": [
            "Name: Clobenpropit",
            "KEGG: C17934"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 82.31,
        "deltagerr": 2.39,
        "formula": "C14H19ClN4S",
        "id": "cpd17920",
        "inchikey": "UCAIEVHKDLMIFL-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Clobenpropit",
        "notes": [
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        ],
        "pka": "1:4:14.60",
        "pkb": "1:1:6.74;1:11:-9.29;1:14:9.81",
        "smiles": "[NH2+]=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cysteinyldopa",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-S-Cysteinyl-DOPA; 5-S-cysteinyldopa; Cysteinyldopa",
            "KEGG: C17935",
            "MetaCyc: CPD-15154"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.74,
        "deltagerr": 1.42,
        "formula": "C12H16N2O6S",
        "id": "cpd17921",
        "inchikey": "SXISMOAILJWTID-BQBZGAKWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cysteinyldopa",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.62;1:6:9.75;1:13:1.86;1:20:1.26",
        "pkb": "1:4:-6.02;1:6:-6.16;1:12:9.23;1:19:8.72",
        "smiles": "[NH3+][C@@H](Cc1cc(O)c(O)c(SC[C@H]([NH3+])C(=O)[O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phaeomelanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phaeomelanin",
            "KEGG: C17936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd17922",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Phaeomelanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eumelanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eumelanin; eu-melanin; eumelanin",
            "CornCyc: CPD-12379",
            "KEGG: C17937",
            "MetaCyc: CPD-12379",
            "PlantCyc: CPD-12379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd17923",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Eumelanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Indolequinone-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-Indolequinone-2-carboxylic acid; ICQA; indole-5,6-quinone-2-carboxylate",
            "CornCyc: CPD-12374",
            "KEGG: C17938",
            "MetaCyc: CPD-12374",
            "PlantCyc: CPD-12374"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.47,
        "deltagerr": 2.44,
        "formula": "C9H4NO4",
        "id": "cpd17924",
        "inchikey": "FXURFKFOPCZEKG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5,6-Indolequinone-2-carboxylic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.42;1:14:4.89",
        "pkb": "1:8:-9.30",
        "smiles": "O=C1C=c2cc(C(=O)[O-])[nH]c2=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxycamptothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxycamptothecin",
            "KEGG: C17939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.94,
        "deltagerr": 5.05,
        "formula": "C20H16N2O5",
        "id": "cpd17925",
        "inchikey": "HAWSQZCWOQZXHI-FQEVSTJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "10-Hydroxycamptothecin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:11.71;1:27:9.65",
        "pkb": "1:4:-5.01;1:11:-7.73;1:19:3.17;1:26:-4.24;1:27:-5.49",
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhizocticin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhizocticin B",
            "KEGG: C17940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.35,
        "deltagerr": 2.47,
        "formula": "C16H31N6O7P",
        "id": "cpd17926",
        "inchikey": "NPKRTHUUAUNSDZ-IQGGEEFSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rhizocticin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.69;1:12:3.35;1:14:12.60;1:24:8.55;1:27:1.73",
        "pkb": "1:8:-1.01;1:15:11.82;1:22:7.94",
        "smiles": "CC(C)C([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-4-phosphonobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-4-phosphonobutanoate; 2-Oxo-4-phosphonobutanoic acid; 2-oxo-4-phosphonobutanoate; 2-oxo-4-phosphonobutyrate",
            "KEGG: C17941",
            "MetaCyc: CPD-15965"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -260.57,
        "deltagerr": 1.69,
        "formula": "C4H5O6P",
        "id": "cpd17927",
        "inchikey": "JDJXYEAWFIGKSA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Oxo-4-phosphonobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.18;1:8:8.44;1:9:1.78",
        "pkb": "1:10:-9.67",
        "smiles": "O=C([O-])C(=O)CCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FR 900098",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-(Acetylhydroxyamino)propyl)phosphonic acid; (3-(acetylhydroxyamino)propyl)phosphonic acid; 3-(N-acetyl-N-hydroxy)aminopropylphosphonate; 3-(N-acetyl-N-hydroxy)aminopropylphosphonic acid; 3-[acetyl(hydroxy)amino]propylphosphonic acid; 3-[ethanoyl(hydroxy)amino]propylphosphonic acid; 66508-32-5; AC1L4QVF; AC1Q6RQ8; AG-K-66407; AKOS006277983; AR-1A9476; AR-1A9477; BRN 2096083; CTK5C4830; F98; FR 900098; FR-900098; KST-1B8491; KST-1B8492; LS-106406; antibiotic FR-900098; phosphonic acid, (3-(acetylhydroxyamino)propyl)-; {3-[acetyl(hydroxy)amino]propyl}phosphonic acid",
            "KEGG: C17942",
            "MetaCyc: CPD-15961"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -263.59,
        "deltagerr": 1.32,
        "formula": "C5H11NO5P",
        "id": "cpd17928",
        "inchikey": "PKMNDDZSIHLLLI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "FR 900098",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.05;1:11:1.81;1:12:8.66",
        "pkb": "1:8:-7.07;1:12:-5.68",
        "smiles": "CC(=O)N(O)CCCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Formylphosphonate; Formylphosphonic acid; Phosphonoformaldehyde; phosphonoformaldehyde",
            "KEGG: C17943",
            "MetaCyc: CPD-11736"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -235.4,
        "deltagerr": 0.47,
        "formula": "CHO4P",
        "id": "cpd17929",
        "inchikey": "DEBRGDVXKPMWQZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Formylphosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:0.80;1:4:6.04",
        "pkb": "1:6:-8.83",
        "smiles": "O=CP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhizocticin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Arg-APPA; L-arginyl-2-amino-5-phosphono-3-cis-pentenoate; L-arginyl-2-amino-5-phosphono-3-cis-pentenoic acid; Rhizocticin A; rhizocticin A",
            "KEGG: C17944",
            "MetaCyc: CPD-16791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.18,
        "deltagerr": 2.27,
        "formula": "C11H22N5O6P",
        "id": "cpd17930",
        "inchikey": "BLNRPHBKOMCMBX-ABXVWLFBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rhizocticin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.12;1:12:3.55;1:17:8.51;1:20:1.74",
        "pkb": "1:8:-0.76;1:14:7.87;1:15:12.02",
        "smiles": "NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphonoformyl-CMP",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-5'-phosphonoformate; Phosphonoformyl-CMP; phosphonoformate-CMP",
            "KEGG: C17945",
            "MetaCyc: CPD-11737"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N3O12P2",
        "id": "cpd17931",
        "inchikey": "UKMKGKZFTWPAOJ-XVFCMESISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Phosphonoformyl-CMP",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.56;1:15:14.03;1:18:19.22;1:20:3.57;1:24:0.75;1:27:2.61",
        "pkb": "1:4:-4.79;1:10:-3.79;1:11:4.39;1:15:-3.66",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])C(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxyphosphonopyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxyphosphonopyruvate; carboxyphosphinopyruvate",
            "AraCyc: CPD-11740",
            "KEGG: C17946",
            "MetaCyc: CPD-11740",
            "PoplarCyc: CPD-11740",
            "SoyCyc: CPD-11740"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H2O7P",
        "id": "cpd17932",
        "inchikey": "YTKWPNBYPYOWCP-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Carboxyphosphonopyruvate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.78;1:4:19.39;1:7:3.98;1:12:-0.60",
        "pkb": "1:9:-9.93",
        "smiles": "O=C([O-])C(=O)CP(=O)([O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Phosphinomethylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxyphosphonoylmethyl)butanedioate; 2-(phosphonoylmethyl)malate; 2-Phosphinomethylmalate; 2-Phosphinomethylmalic acid; phosphinomethylmalate",
            "AraCyc: CPD-11742",
            "CornCyc: CPD-11742",
            "KEGG: C17947",
            "MetaCyc: CPD-11742"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O7P",
        "id": "cpd17933",
        "inchikey": "ZKRDXWTUWPUWEG-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Phosphinomethylmalate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:5.46;1:8:2.15;1:9:13.96;1:12:3.57",
        "pkb": "1:9:-4.15",
        "smiles": "O=C([O-])CC(O)(C[PH](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Hydroxyphosphinyl)-2-oxobutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Hydroxyphosphinyl)-2-oxobutyric acid; Deamino-alpha-keto-demethylphosphinothricin; deamino alpha-keto demethylphosphinothricin",
            "KEGG: C17948",
            "MetaCyc: CPD-11743"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5O5P",
        "id": "cpd17934",
        "inchikey": "KCKUCNHSUALTMV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "4-(Hydroxyphosphinyl)-2-oxobutyric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.40;1:7:2.19",
        "pkb": "1:10:-9.67",
        "smiles": "O=C([O-])C(=O)CC[PH](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyldemethylphosphinothricin",
        "abstract_compound": null,
        "aliases": [
            "Name: AcDMPT; N-Acetyldemethylphosphinothricin; N-Adpt; N-acetyl demethylphosphinothricin; N-acetyldemethyl-L-phosphinothricin; N-acetyldemethylphosphinothricin",
            "KEGG: C17949",
            "MetaCyc: CPD-11746"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10NO5P",
        "id": "cpd17935",
        "inchikey": "VMEBCHDZEJWXIU-YFKPBYRVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Adpt",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.05;1:7:2.24;1:10:15.77",
        "pkb": "1:13:-1.80",
        "smiles": "CC(=O)N[C@@H](CC[PH](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyldemethylphosphinothricin tripeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyldemethylphosphinothricin tripeptide",
            "KEGG: C17950"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N3O7P",
        "id": "cpd17936",
        "inchikey": "UIFMNMVSZSUBTD-ZKWXMUAHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acetyldemethylphosphinothricin tripeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.75;1:4:14.29;1:7:12.32;1:13:2.23;1:19:13.48",
        "pkb": "1:18:-4.47;1:22:-1.77",
        "smiles": "CC(=O)N[C@@H](CC[PH](=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylbialaphos",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylbialaphos; N-Acetylphosphinothricin tripeptide",
            "KEGG: C17951"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22N3O7P",
        "id": "cpd17937",
        "inchikey": "KDOSWTYNZQCOFJ-NRPADANISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acetylbialaphos",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.75;1:4:14.34;1:7:12.37;1:13:2.00;1:19:13.53",
        "pkb": "1:18:-4.47;1:22:-1.77",
        "smiles": "CC(=O)N[C@@H](CCP(C)(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylphosphinothricin",
        "abstract_compound": null,
        "aliases": [
            "Name: L-N-Acetylphosphinothricin; N-Acetyl-L-Glufosinate; N-Acetylphinothricin; N-Acetylphosphinothricin; N-acetylphosphinothricin",
            "KEGG: C17952",
            "MetaCyc: CPD-9999"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO5P",
        "id": "cpd17938",
        "inchikey": "VZVQOWUYAAWBCP-LURJTMIESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acetylphinothricin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.12;1:7:2.01;1:11:15.84",
        "pkb": "1:14:-1.80",
        "smiles": "CC(=O)N[C@@H](CCP(C)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5S)-Albaflavenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S)-Albaflavenol; (5S)-albaflavenol",
            "KEGG: C17953",
            "MetaCyc: CPD-9960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O",
        "id": "cpd17939",
        "inchikey": "ZRRTYQUKAJCICD-AVNXNWIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(5S)-Albaflavenol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.00",
        "pkb": "1:9:-1.05",
        "smiles": "CC1=C2[C@@H](O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albaflavenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Albaflavenone; albaflavenone",
            "KEGG: C17954",
            "MetaCyc: CPD-9962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O",
        "id": "cpd17940",
        "inchikey": "SHUZZAXJEJPUGA-CCUNJIBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Albaflavenone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-5.03",
        "smiles": "CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5R)-Albaflavenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-Albaflavenol; (5R)-albaflavenol",
            "KEGG: C17955",
            "MetaCyc: CPD-9961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O",
        "id": "cpd17941",
        "inchikey": "ZRRTYQUKAJCICD-APAOZMKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(5R)-Albaflavenol",
        "notes": [
            "GC"
        ],
        "pka": "1:14:19.00",
        "pkb": "1:14:-1.05",
        "smiles": "CC1=C2[C@H](O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Irigenin",
            "KEGG: C17957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.53,
        "deltagerr": 3.12,
        "formula": "C18H16O8",
        "id": "cpd17942",
        "inchikey": "TUGWPJJTQNLKCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Irigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.56;1:14:7.07;1:26:9.34",
        "pkb": "1:10:-5.28;1:11:-8.39;1:12:-5.52;1:13:-4.88;1:14:-6.83;1:21:-4.41;1:23:-5.75;1:26:-5.28",
        "smiles": "COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Irisflorentin",
        "abstract_compound": null,
        "aliases": [
            "Name: Irisflorentin",
            "KEGG: C17958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -155.26,
        "deltagerr": 4.41,
        "formula": "C20H18O8",
        "id": "cpd17943",
        "inchikey": "RISXUTCDCPHJFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Irisflorentin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-5.42;1:11:-5.15;1:13:-5.73;1:14:-4.58;1:15:-8.44;1:23:-4.17;1:24:-4.88;1:25:-6.15",
        "smiles": "COc1cc(-c2coc3cc4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol",
            "KEGG: C17959"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 618.61,
        "deltagerr": 6.75,
        "formula": "C67H110O16P2",
        "id": "cpd17944",
        "inchikey": "NIIZNTCKIIHQLM-PQZFNBIFSA-L",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:3.17;1:63:1.73;1:72:13.02;1:74:11.95;1:75:15.03;1:83:14.45;1:84:12.47;1:85:13.52",
        "pkb": "1:72:-3.66;1:74:-3.97;1:75:-2.98;1:83:-3.68;1:84:-3.95;1:85:-3.61",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhizocticin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhizocticin C",
            "KEGG: C17960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.51,
        "deltagerr": 2.49,
        "formula": "C17H33N6O7P",
        "id": "cpd17945",
        "inchikey": "XXASIZMFBGMRJL-DMOKIVMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rhizocticin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.72;1:12:3.35;1:14:12.62;1:25:8.54;1:28:1.73",
        "pkb": "1:8:-1.01;1:15:11.83;1:21:7.93",
        "smiles": "CCC(C)C([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhizocticin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhizocticin D",
            "KEGG: C17961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.51,
        "deltagerr": 2.49,
        "formula": "C17H33N6O7P",
        "id": "cpd17946",
        "inchikey": "CJJARRUKCLRYDP-HDRVUXPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Rhizocticin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.72;1:12:3.43;1:14:12.63;1:25:8.51;1:28:1.73",
        "pkb": "1:8:-1.01;1:15:11.84;1:21:7.89",
        "smiles": "CC(C)CC([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylphosphinothricin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Amino-4-(hydroxyphosphinyl)butanoic acid; Demethylphosphinothricin; demethyl-L-phosphinothricin; demethyl-phosphinothricin; demethylphosphinothricin",
            "KEGG: C17962",
            "MetaCyc: CPD-10011"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO4P",
        "id": "cpd17947",
        "inchikey": "IDBRULKICVRMNG-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Demethylphosphinothricin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.77;1:8:1.98",
        "pkb": "1:10:9.53",
        "smiles": "[NH3+][C@@H](CC[PH](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colchicoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Colchicoside",
            "KEGG: C17963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.01,
        "deltagerr": 4.78,
        "formula": "C27H33NO11",
        "id": "cpd17948",
        "inchikey": "UXAFRQPVHYZDED-ZZEDUEFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Colchicoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.56;1:25:15.28;1:35:12.20;1:36:13.19;1:38:14.31;1:39:14.79",
        "pkb": "1:27:-1.16;1:30:-4.40;1:35:-3.95;1:36:-3.65;1:38:-3.68;1:39:-2.98",
        "smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pilocarpidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pilocarpidine",
            "KEGG: C17964"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 1.16,
        "formula": "C10H15N2O2",
        "id": "cpd17949",
        "inchikey": "QVRFSYRSSMDRPS-CBAPKCEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pilocarpidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.96",
        "pkb": "1:9:-7.08;1:14:6.76",
        "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Lachnophyllol",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-Lachnophyllol",
            "KEGG: C17965"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.71,
        "deltagerr": 9.3,
        "formula": "C10H12O",
        "id": "cpd17950",
        "inchikey": "UVYOXYJPADNJRE-CMDGGOBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "trans-Lachnophyllol",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.57",
        "pkb": "1:3:-2.55",
        "smiles": "CCCC#CC#C/C=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Shionon",
        "abstract_compound": null,
        "aliases": [
            "Name: Shionon; Shionone; shionone",
            "KEGG: C17966",
            "MetaCyc: CPD-13877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.71,
        "deltagerr": 12.47,
        "formula": "C30H50O",
        "id": "cpd17951",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Shionon",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-7.42",
        "smiles": "CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bluensidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Bluensidine",
            "KEGG: C17967"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -218.88,
        "deltagerr": 2.2,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": null,
        "name": "Bluensidine",
        "notes": [
            "GC",
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        ],
        "pka": "1:9:14.84;1:10:13.33;1:11:13.95;1:12:12.61;1:17:15.56",
        "pkb": "1:8:-2.71;1:9:-3.63;1:10:-3.66;1:11:-3.49;1:12:-3.50;1:15:11.16",
        "smiles": "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kasugamycin",
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        "aliases": [
            "Name: Kasugamycin",
            "KEGG: C17968"
        ],
        "charge": 1,
        "comprised_of": null,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": null,
        "name": "Kasugamycin",
        "notes": [
            "GC",
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        "pka": "1:13:5.02;1:22:15.37;1:23:12.36;1:24:14.56;1:25:13.00;1:26:13.71",
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        "smiles": "C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]([NH3+])C[C@@H]1NC(=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Minosaminomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Minosaminomycin",
            "KEGG: C17969"
        ],
        "charge": 2,
        "comprised_of": null,
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        "deltagerr": 4.33,
        "formula": "C25H48N8O10",
        "id": "cpd17954",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Minosaminomycin",
        "notes": [
            "GC",
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        "pka": "1:17:12.56;1:20:13.25;1:41:3.40",
        "pkb": "1:8:7.46;1:10:9.49;1:20:-3.64;1:32:-0.95;1:43:11.23",
        "smiles": "CC(C)C[C@H](NC(=O)N[C@@H](C[C@@H]1CNC(=[NH2+])N1)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spenolimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Spenolimycin",
            "KEGG: C17970"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -211.93,
        "deltagerr": 5.2,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Spenolimycin",
        "notes": [
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        "pka": "1:12:13.29;1:13:14.08;1:16:9.44",
        "pkb": "1:4:-6.29;1:5:-5.38;1:8:6.73;1:12:-3.48;1:13:-3.31;1:16:-5.35;1:17:-4.32;1:18:8.84",
        "smiles": "C[NH2+][C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(OC)[C@]3(O)O[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fortimicin FU-10",
        "abstract_compound": null,
        "aliases": [
            "Name: Fortimicin FU-10",
            "KEGG: C17971"
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        "charge": 2,
        "comprised_of": null,
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        "formula": "C12H26N2O9",
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        "linked_compound": null,
        "mass": null,
        "name": "Fortimicin FU-10",
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        "pka": "1:1:14.57;1:8:15.28;1:9:13.43;1:21:12.39;1:22:14.07;1:23:12.92",
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        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fortimicin AO",
        "abstract_compound": null,
        "aliases": [
            "Name: Fortimicin AO",
            "KEGG: C17972"
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        "charge": 3,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": null,
        "name": "Fortimicin AO",
        "notes": [
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        ],
        "pka": "1:8:14.87;1:9:12.65;1:22:13.67;1:23:14.29;1:24:13.17",
        "pkb": "1:1:9.09;1:8:-3.46;1:9:-3.47;1:10:8.49;1:19:7.91;1:22:-3.46;1:23:-3.51;1:24:-3.63",
        "smiles": "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fortimicin KL1",
        "abstract_compound": null,
        "aliases": [
            "Name: Fortimicin KL1; fortimicin KL1",
            "KEGG: C17973",
            "MetaCyc: CPD-14219"
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        "charge": 4,
        "comprised_of": null,
        "deltag": 59.1,
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        "formula": "C13H32N4O7",
        "id": "cpd17958",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": null,
        "name": "Fortimicin KL1",
        "notes": [
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        "pka": "1:8:14.51;1:9:13.83;1:23:13.30;1:24:12.74",
        "pkb": "1:1:8.37;1:8:-3.46;1:9:-3.47;1:10:8.79;1:19:7.86;1:20:9.27;1:23:-3.51;1:24:-3.62",
        "smiles": "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fortimicin KK1",
        "abstract_compound": null,
        "aliases": [
            "Name: Fortimicin KK1",
            "KEGG: C17974"
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        "charge": 4,
        "comprised_of": null,
        "deltag": 80.79,
        "deltagerr": 2.58,
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        "inchikey": "WVUDHRISQRHHPW-NHJHCJIZSA-R",
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        "mass": null,
        "name": "Fortimicin KK1",
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        "deltagerr": 2.87,
        "formula": "C18H38N5O6",
        "id": "cpd17977",
        "inchikey": "IHPJPQIRNONWGH-WLWVOYFZSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Istamycin B1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.62;1:23:12.96",
        "pkb": "1:8:-4.74;1:9:-3.48;1:10:8.68;1:19:9.23;1:20:9.94;1:26:-3.85;1:29:-1.53",
        "smiles": "C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@@H](N(C)C(=O)CNC=O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Istamycin B3",
        "abstract_compound": null,
        "aliases": [
            "Name: Istamycin B3",
            "KEGG: C17993"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -108.1,
        "deltagerr": 3.11,
        "formula": "C18H40N6O5",
        "id": "cpd17978",
        "inchikey": "FBYTVIISAJWXNX-WLWVOYFZSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Istamycin B3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.45",
        "pkb": "1:8:-4.67;1:9:-3.48;1:10:8.67;1:19:9.20;1:20:9.79;1:23:-9.20;1:26:-3.67;1:29:10.38",
        "smiles": "C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@@H](N(C)C(=O)CNC=[NH2+])[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Istamycin C0",
        "abstract_compound": null,
        "aliases": [
            "Name: Istamycin C0",
            "KEGG: C17994"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 261.46,
        "deltagerr": 3.17,
        "formula": "C16H38N4O4",
        "id": "cpd17979",
        "inchikey": "MBIKACINXASGTE-PFCCBWJBSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Istamycin C0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.48",
        "pkb": "1:1:8.67;1:8:-6.32;1:9:-3.47;1:10:9.57;1:11:-7.87;1:13:-8.84;1:19:9.15;1:20:10.12",
        "smiles": "CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Istamycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Istamycin C",
            "KEGG: C17995"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 253.21,
        "deltagerr": 3.2,
        "formula": "C18H41N5O5",
        "id": "cpd17980",
        "inchikey": "XKGUGTMUSMUVIP-GTSDWETFSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Istamycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.45",
        "pkb": "1:8:-4.61;1:9:-3.48;1:10:8.76;1:13:-8.18;1:19:9.27;1:20:10.01;1:23:8.03;1:26:-3.41",
        "smiles": "CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H](N(C)C(=O)C[NH3+])[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Istamycin C1",
        "abstract_compound": null,
        "aliases": [
            "Name: Istamycin C1",
            "KEGG: C17996"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 224.75,
        "deltagerr": 2.88,
        "formula": "C19H40N5O6",
        "id": "cpd17981",
        "inchikey": "HEQBQGYOPQNTBN-XIDLQPTCSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Istamycin C1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.62;1:23:12.96",
        "pkb": "1:8:-4.74;1:9:-3.48;1:10:8.69;1:19:9.24;1:20:10.00;1:26:-3.85;1:29:-1.53",
        "smiles": "CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H](N(C)C(=O)CNC=O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyapramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyapramycin",
            "KEGG: C17997"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -381.96,
        "deltagerr": 4.96,
        "formula": "C21H46N5O12",
        "id": "cpd17982",
        "inchikey": "VDGAVKNERSZOPW-UZVIDTGHSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Oxyapramycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.01;1:25:13.59;1:33:12.29",
        "pkb": "1:8:9.45;1:9:-3.62;1:10:8.02;1:18:8.43;1:24:7.34;1:25:-3.52;1:33:-3.94;1:34:8.84",
        "smiles": "C[NH2+][C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H]([NH3+])[C@@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saccharocin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4''-Deamino-4''-hydroxyapramycin; KA-5685; Saccharocin",
            "KEGG: C17998"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -377.37,
        "deltagerr": 4.81,
        "formula": "C21H44N4O12",
        "id": "cpd17983",
        "inchikey": "WKKBQRRWYZAXFF-VJCYLLSFSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "KA-5685",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.92;1:33:12.16;1:34:13.46;1:35:14.75",
        "pkb": "1:8:9.49;1:9:-3.62;1:10:7.40;1:18:8.91;1:24:8.31;1:33:-3.95;1:34:-3.65;1:35:-3.68",
        "smiles": "C[NH2+][C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@@H]([NH3+])[C@@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-Glc-paromamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3''-deamino-3''-hydroxykanamycin C; 6-O-Glc-paromamine",
            "KEGG: C17999",
            "MetaCyc: CPD-14153"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -40.26,
        "deltagerr": 2.16,
        "formula": "C18H38N3O12",
        "id": "cpd17984",
        "inchikey": "UPPJKCYSMDGLRE-DNBVWFFRSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6-O-Glc-paromamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.16;1:27:12.74;1:28:13.60;1:30:14.76;1:33:12.11",
        "pkb": "1:10:8.21;1:17:9.37;1:18:7.48;1:19:-3.63;1:27:-3.95;1:28:-3.65;1:30:-3.68;1:33:-3.63",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nebramycin factor 4",
        "abstract_compound": null,
        "aliases": [
            "Name: 6''-O-carbamoylkanamycin B; Nebramycin factor 4; nebramycin factor 4; nebramycin factor IV",
            "KEGG: C18000",
            "MetaCyc: CPD-14159"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -366.89,
        "deltagerr": 4.03,
        "formula": "C19H43N6O11",
        "id": "cpd17985",
        "inchikey": "XCSTZNJIQFIVPE-FQSMHNGLSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Nebramycin factor 4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.49;1:21:13.01;1:31:13.51",
        "pkb": "1:10:9.63;1:11:-3.78;1:19:8.67;1:20:9.12;1:21:-3.63;1:30:7.45;1:31:-3.62;1:32:8.10",
        "smiles": "NC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Ribosylparomamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Ribosylparomamine; 5-ribosylparomamine; Ribosylparomamine",
            "KEGG: C18002",
            "MetaCyc: CPD-14185"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -22.42,
        "deltagerr": 2.12,
        "formula": "C17H36N3O11",
        "id": "cpd17986",
        "inchikey": "QTUJBJINYXOXOU-VVPCINPTSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ribosylparomamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.55;1:20:13.96;1:21:13.45;1:30:12.87;1:31:12.17",
        "pkb": "1:1:-3.44;1:8:9.61;1:10:8.26;1:19:7.60;1:20:-3.51;1:21:-3.63;1:30:-3.68;1:31:-3.95",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lividomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Lividomycin B; lividomycin B",
            "KEGG: C18003",
            "MetaCyc: CPD-14176"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 60.63,
        "deltagerr": 2.7,
        "formula": "C23H50N5O13",
        "id": "cpd17987",
        "inchikey": "BRSBFYLXCMGALM-CDEWKRIDSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lividomycin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.26;1:38:13.03;1:40:14.40",
        "pkb": "1:21:9.71;1:22:8.09;1:32:8.56;1:35:-3.95;1:38:-3.62;1:39:7.54;1:40:-3.51;1:41:9.02",
        "smiles": "[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5''-Phosphoribostamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5''-Phosphoribostamycin; 5''-phosphoribostamycin; 5''-phosphovistamycin",
            "KEGG: C18004",
            "MetaCyc: CPD-14178"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -180.05,
        "deltagerr": 2.3,
        "formula": "C17H37N4O13P",
        "id": "cpd17988",
        "inchikey": "YSYVVCNYHFEBSE-VVPCINPTSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5''-Phosphoribostamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:13.91;1:31:12.28;1:34:1.22;1:35:6.23",
        "pkb": "1:8:9.67;1:10:7.59;1:19:8.18;1:22:8.85;1:30:-3.68;1:31:-3.95",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glutamyl-butirosin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-glutamyl-(S)-2-hydroxy-4-aminobutanoyl-ribostamycin; gamma-L-Glutamyl-butirosin B; gamma-L-glutamyl-butirosin B",
            "KEGG: C18005",
            "MetaCyc: CPD-14191"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -491.78,
        "deltagerr": 4.07,
        "formula": "C26H51N6O15",
        "id": "cpd17989",
        "inchikey": "YGLNWHGPOZHVMV-NFQIMPJESA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "gamma-L-Glutamyl-butirosin B",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.09;1:30:14.00;1:31:12.21;1:44:2.05",
        "pkb": "1:10:9.04;1:19:7.97;1:22:8.59;1:30:-3.68;1:31:-3.95;1:46:9.56",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glutamyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-L-Glutamyl-ACP; gamma-L-Glutamyl-[acp]; gamma-L-Glutamyl-[acyl carrier protein]",
            "KEGG: C18006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8NO3RS",
        "id": "cpd17990",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "gamma-L-Glutamyl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.50",
        "pkb": "1:9:-5.75;1:10:9.51",
        "smiles": "*SC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Aminobutyryl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-butanoyl-BtrI-Acps; 4-Aminobutyryl-[acp]; 4-Aminobutyryl-[acyl carrier protein]; GABA-ACP; a 4-amino butanoyl-[BtrI L-glutamyl-carrier protein]; a 4-amino butanoyl-[BtrI acyl-carrier protein]; a 4-amino butanoyl-[acp]; a 4-amino butyryl-[BtrI acyl-carrier protein]; a 4-amino butyryl-[acp]; a gamma-amino butyryl-[BtrI acyl-carrier protein]; a gamma-amino butyryl-[acp]",
            "KEGG: C18007",
            "MetaCyc: 4-Amino-butanoyl-BtrI-Acps"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8NORS",
        "id": "cpd17991",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "GABA-ACP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:10.19;1:8:-5.75",
        "smiles": "*SC(=O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glutamyl-4-aminobutyryl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(gamma-L-Glutamylamino)butanoyl-[acp]; gamma-L-Glutamyl-4-aminobutyryl-ACP; gamma-L-Glutamyl-4-aminobutyryl-[acp]; gamma-L-Glutamyl-4-aminobutyryl-[acyl carrier protein]",
            "KEGG: C18008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N2O4RS",
        "id": "cpd17992",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "gamma-L-Glutamyl-4-aminobutyryl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.01;1:14:2.30",
        "pkb": "1:8:-5.73;1:15:-1.34;1:16:9.31",
        "smiles": "*SC(=O)CCCNC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(gamma-L-Glutamylamino)-(2S)-2-hydroxybutanoyl-[acp]; gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-ACP; gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-[acp]; gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-[acyl carrier protein]",
            "KEGG: C18009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N2O5RS",
        "id": "cpd17993",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-ACP",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.99;1:14:2.05;1:18:13.08",
        "pkb": "1:8:-6.06;1:15:-1.35;1:16:9.31;1:18:-3.63",
        "smiles": "*SC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxy-6-methylhepta-3,5-dienal",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-6-methylhepta-3,5-dienal; 7-hydroxy-6-methylhepta-3,5-dienal",
            "KEGG: C18011",
            "MetaCyc: CPD-10731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.5,
        "deltagerr": 0.79,
        "formula": "C8H12O2",
        "id": "cpd17994",
        "inchikey": "ARBHCEGTLUXZRX-YNRRLODASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7-Hydroxy-6-methylhepta-3,5-dienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.98;1:8:16.73",
        "pkb": "1:8:-2.03;1:10:-7.04",
        "smiles": "C/C(=C\\C=C\\CC=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flaviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,7-Trihydroxy-1,4-naphthalenedione; 2,5,7-trihydroxynaphthalene-1,4-dione; 4,5,7-trihydroxynaphthalene-1,2-dione; Flaviolin; flaviolin",
            "KEGG: C18012",
            "MetaCyc: CPD-10679",
            "PoplarCyc: CPD-10679",
            "SoyCyc: CPD-10679"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.74,
        "deltagerr": 2.09,
        "formula": "C10H5O5",
        "id": "cpd17995",
        "inchikey": "RROPNRTUMVVUED-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Flaviolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.78;1:14:8.05;1:15:9.38",
        "pkb": "1:11:-7.61;1:12:-9.52;1:13:-5.63;1:14:-6.67;1:15:-6.06",
        "smiles": "O=C1C([O-])=CC(=O)c2c(O)cc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-Biflaviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetraone; 3,3'-Biflaviolin; 3,3'-biflaviolin",
            "KEGG: C18013",
            "MetaCyc: CPD-10680"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -247.82,
        "deltagerr": 4.34,
        "formula": "C20H8O10",
        "id": "cpd17996",
        "inchikey": "NOKUEYSCIIGRDQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3,3'-Biflaviolin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:3.80;1:14:6.41;1:15:7.88;1:26:8.62;1:27:9.22;1:30:7.30",
        "pkb": "1:11:-7.71;1:13:-5.94;1:14:-7.07;1:15:-6.46;1:26:-7.07;1:27:-6.46;1:29:-9.31;1:30:-5.94",
        "smiles": "O=C1C([O-])=C(C2=C([O-])C(=O)c3cc(O)cc(O)c3C2=O)C(=O)c2c(O)cc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,8'-Biflaviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetraone; 3,8'-Biflaviolin; 3,8'-biflaviolin",
            "KEGG: C18014",
            "MetaCyc: CPD-10681"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -249.04,
        "deltagerr": 4.33,
        "formula": "C20H8O10",
        "id": "cpd17997",
        "inchikey": "OOELZGXRYRWDSC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3,8'-Biflaviolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.21;1:14:9.34;1:15:8.72;1:26:7.91;1:27:7.33;1:29:5.06",
        "pkb": "1:11:-8.18;1:13:-5.76;1:14:-7.07;1:15:-6.46;1:26:-7.22;1:27:-6.48;1:28:-7.53;1:29:-5.74",
        "smiles": "O=C1C([O-])=C(c2c(O)cc(O)c3c2C(=O)C([O-])=CC3=O)C(=O)c2c(O)cc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Momilactone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Momilactone A; momilactone A",
            "CornCyc: CPD-7092",
            "KEGG: C18015",
            "MetaCyc: CPD-7092"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O3",
        "id": "cpd17998",
        "inchikey": "MPHXYQVSOFGNEN-QCZCYNOHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Momilactone A",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-8.02;1:22:-7.09",
        "smiles": "C=C[C@]1(C)CCC2C(=CC3OC(=O)[C@@]4(C)C(=O)CC[C@@]2(C)C34)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide; 3beta-hydroxy-9beta-pimara-7,15-diene-19,6beta-olide",
            "CornCyc: CPD-9905",
            "KEGG: C18016",
            "MetaCyc: CPD-9905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd17999",
        "inchikey": "SPZLJXUKZRAIQP-ISYXSIGESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.45",
        "pkb": "1:15:-3.04;1:22:-7.16",
        "smiles": "C=C[C@]1(C)CCC2C(=CC3OC(=O)[C@@]4(C)C(O)CC[C@@]2(C)C34)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-p-Menthen-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Dihydrocarveol; 6-Methyl-3-isopropenylcyclohexanol; 8-p-Menthen-2-ol; Menth-8-en-2-ol",
            "KEGG: C18017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd18000",
        "inchikey": "KRCZYMFUWVJCLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Menth-8-en-2-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.99",
        "pkb": "1:8:-1.05",
        "smiles": "C=C(C)C1CCC(C)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Menth-8-en-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-5-(1-methylethenyl)cyclohexanone; Menth-8-en-2-one; p-Menth-8-en-2-one",
            "KEGG: C18018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.95,
        "deltagerr": 1.78,
        "formula": "C10H16O",
        "id": "cpd18001",
        "inchikey": "AZOCECCLWFDTAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Menth-8-en-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.42",
        "smiles": "C=C(C)C1CCC(C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-p-Menth-8-en-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-p-Menth-8-en-2-one; 1-Hydroxy-p-menth-8-en-2-one; 1-Hydroxymenth-8-en-2-one; 2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone",
            "KEGG: C18019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.62,
        "deltagerr": 1.77,
        "formula": "C10H16O2",
        "id": "cpd18002",
        "inchikey": "JEQLRDRDFLXSHY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1-Hydroxymenth-8-en-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.27",
        "pkb": "1:7:-8.02;1:12:-3.55",
        "smiles": "C=C(C)C1CCC(C)(O)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Menth-8-ene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-4-(1-methylethenyl)-1,2-cyclohexanediol; Menth-8-ene-1,2-diol; p-Menth-8-ene-1,2-diol",
            "KEGG: C18020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.15,
        "deltagerr": 1.74,
        "formula": "C10H18O2",
        "id": "cpd18003",
        "inchikey": "WKZWTZTZWGWEGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Menth-8-ene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.73;1:12:15.14",
        "pkb": "1:7:-3.24;1:12:-3.21",
        "smiles": "C=C(C)C1CCC(C)(O)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pheophorbide a",
        "abstract_compound": null,
        "aliases": [
            "Name: Pheophorbide a; pheide a; pheophorbide a",
            "AraCyc: CPD-7061",
            "BiGG: phphbda",
            "BrachyCyc: CPD-7061",
            "KEGG: C18021",
            "MetaCyc: CPD-7061"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H35N4O5",
        "id": "cpd18004",
        "inchikey": "NSFSLUUZQIAOOX-NEUGORDISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pheophorbide a",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.60;1:11:16.24;1:35:3.66;1:39:11.60",
        "pkb": "1:9:4.44;1:19:5.05;1:40:-8.41;1:42:-7.25",
        "smiles": "C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red chlorophyll catabolite",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S,8S,101R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-101-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,102(21H)-dione; RCC; Red chlorophyll catabolite; red bilin; red chlorophyll catabolite",
            "AraCyc: CPD-7063",
            "BrachyCyc: CPD-7063",
            "ChlamyCyc: CPD-7063",
            "KEGG: C18022",
            "MetaCyc: CPD-7063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.07,
        "deltagerr": 6.5,
        "formula": "C35H38N4O7",
        "id": "cpd18005",
        "inchikey": "UPTOFVMJPJKGLB-FIYWBTQYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Red chlorophyll catabolite",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.82;1:11:13.64;1:16:13.20;1:19:15.10;1:34:3.94;1:38:12.48",
        "pkb": "1:3:-7.59;1:9:8.70;1:46:-0.41",
        "smiles": "C=CC1=C(C)C(/C=C2\\[NH+]=C(C3=c4[nH]/c(=C\\c5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)C3C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoraflavanone B",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Prenylnaringenin; 8-dimethylallylnaringenin; 8-prenylnaringenin; Flavaprenin; Sophoraflavanone B; sophoraflavanone B",
            "KEGG: C18023",
            "MetaCyc: CPD-9440",
            "PlantCyc: CPD-9440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.22,
        "deltagerr": 2.86,
        "formula": "C20H20O5",
        "id": "cpd18006",
        "inchikey": "LPEPZZAVFJPLNZ-SFHVURJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Flavaprenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.16;1:12:7.69;1:18:9.77;1:19:9.17",
        "pkb": "1:5:-4.96;1:12:-6.43;1:18:-5.96;1:19:-5.06;1:20:-7.90",
        "smiles": "CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leachianone G",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxy-8-dimethylallylnaringenin; Leachianone G; leachianone G",
            "KEGG: C18024",
            "MetaCyc: CPD-9442",
            "PlantCyc: CPD-9442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.97,
        "deltagerr": 3.3,
        "formula": "C20H20O6",
        "id": "cpd18007",
        "inchikey": "VBOYLFNGTSLAAZ-SFHVURJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Leachianone G",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.30;1:12:7.67;1:18:10.54;1:19:9.55;1:26:8.87",
        "pkb": "1:5:-4.96;1:12:-6.43;1:18:-5.67;1:19:-5.06;1:20:-7.90;1:26:-5.76",
        "smiles": "CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Menthofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Menthofuran; (+)-menthofuran; (R)-Menthofuran; menthofuran",
            "AraCyc: CPD-4981",
            "CornCyc: CPD-4981",
            "KEGG: C18025",
            "MetaCyc: CPD-4981",
            "PlantCyc: CPD-4981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.09,
        "deltagerr": 2.23,
        "formula": "C10H14O",
        "id": "cpd18008",
        "inchikey": "YGWKXXYGDYYFJU-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "(+)-Menthofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-2.63",
        "smiles": "Cc1coc2c1CC[C@@H](C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylmalonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-Ethylmalonyl-CoA; (2S)-ethylmalonyl-CoA; (S)-Ethylmalonyl-CoA; (S)-ethylmalonyl-CoA; Ethylmalonyl coenzyme A; Ethylmalonyl-CoA",
            "KEGG: C18026",
            "MetaCyc: CPD-9406"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -489.03,
        "deltagerr": 1.91,
        "formula": "C26H37N7O19P3S",
        "id": "cpd18009",
        "inchikey": "VUGZQVCBBBEZQE-UQCJFRAESA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ethylmalonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.96;1:29:3.19;1:39:0.92;1:40:5.94;1:54:0.83",
        "pkb": "1:46:-1.06;1:48:4.93;1:50:-7.46",
        "smiles": "CC[C@@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mentholactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone; (4R,7S)-7-Isopropyl-4-methyloxepan-2-one; (4R,7S)-7-isopropyl-4-methyloxepan-2-one; Mentholactone",
            "KEGG: C18027",
            "MetaCyc: CPD-10107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.0,
        "deltagerr": 1.22,
        "formula": "C10H18O2",
        "id": "cpd18010",
        "inchikey": "GGAXPLCKKANQED-BDAKNGLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mentholactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.05",
        "smiles": "CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Fucono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Fucono-1,5-lactone",
            "KEGG: C18028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.19,
        "deltagerr": 0.48,
        "formula": "C6H10O5",
        "id": "cpd18011",
        "inchikey": "ZVAHHEYPLKVJSO-RSJOWCBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "L-Fucono-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.62;1:9:14.66;1:10:13.13",
        "pkb": "1:7:-7.44;1:8:-4.26;1:9:-3.72;1:10:-3.63",
        "smiles": "C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-oxo-2,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-(2,6-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester; dTDP-3-oxo-2,6-dideoxy-D-glucose",
            "KEGG: C18029"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd18012",
        "inchikey": "CZNNQWMLAHSKRA-RRLVPJIRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-3-oxo-2,6-dideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.02;1:20:3.18;1:24:1.74;1:27:18.24;1:33:12.42",
        "pkb": "1:3:-4.04;1:13:-3.24;1:28:-4.64;1:33:-3.92",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CC(=O)[C@H](O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-2,6-dideoxy-D-kanosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-(3-amino-2,3,6-trideoxy-alpha-D-arabino-hexopyranosyl) ester; dTDP-2,6-dideoxy-D-kanosamine",
            "KEGG: C18030"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.88,
        "deltagerr": 1.52,
        "formula": "C16H26N3O13P2",
        "id": "cpd18013",
        "inchikey": "CEQVCLWWGAYCPR-JANNVIMPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-2,6-dideoxy-D-kanosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.13;1:13:14.16;1:20:3.18;1:24:1.74;1:33:13.47",
        "pkb": "1:3:-4.17;1:13:-3.24;1:28:-4.88;1:33:-3.40;1:34:9.48",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH3+])[C@H](O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-D-angolosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-D-angolosamine",
            "KEGG: C18031"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -597.35,
        "deltagerr": 3.06,
        "formula": "C18H30N3O13P2",
        "id": "cpd18014",
        "inchikey": "XPIWJCQKSXFPJI-WXUBNNCZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-D-angolosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.01;1:13:14.15;1:20:3.18;1:24:1.74;1:33:13.46",
        "pkb": "1:3:-4.23;1:13:-3.24;1:28:-5.11;1:33:-3.41;1:34:9.03",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)[C@H](O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-[(2R,6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl] ester",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-hexopyranose; dTDP-4-oxo-2,3,6-trideoxy-D-glucose; dTDP-[(2R,6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl] ester",
            "KEGG: C18032",
            "MetaCyc: CPD-13382",
            "iRS1563: M_C18032_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -375.38,
        "deltagerr": 1.78,
        "formula": "C16H22N2O13P2",
        "id": "cpd18015",
        "inchikey": "YINKRXMSCURQIS-RHZHCTOVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-4-oxo-2,3,6-trideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.01;1:20:3.18;1:24:1.74;1:29:18.58",
        "pkb": "1:3:-3.98;1:13:-3.24;1:17:-5.06;1:28:-4.50",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CCC(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-[(2R,5S,6R)-5-aminotetrahydro-6-methyl-2H-pyran-2-yl] ester",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose; dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose; dTDP-[(2R,5S,6R)-5-aminotetrahydro-6-methyl-2H-pyran-2-yl] ester",
            "KEGG: C18033",
            "MetaCyc: CPD-13383",
            "iRS1563: M_C18033_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -304.4,
        "deltagerr": 1.71,
        "formula": "C16H26N3O12P2",
        "id": "cpd18016",
        "inchikey": "QBCDCCNQCPTNSU-GSZZWUTPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.18;1:13:14.01;1:20:3.18;1:24:1.74",
        "pkb": "1:3:-4.19;1:13:-3.24;1:17:-4.93;1:28:-6.04;1:33:9.56",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CC[C@H]([NH3+])[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-D-forosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-(dimethylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose; dTDP-D-forosamine; dTDP-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl] ester; dTDP-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]ester; dTDP-alpha-D-forosamine",
            "KEGG: C18034",
            "MetaCyc: CPD-13384"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -557.51,
        "deltagerr": 3.01,
        "formula": "C18H30N3O12P2",
        "id": "cpd18017",
        "inchikey": "XZDZLDKUTVVABQ-HIFUNWJGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-D-forosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.04;1:13:14.01;1:20:3.18;1:24:1.74",
        "pkb": "1:3:-4.19;1:13:-3.24;1:17:-4.95;1:28:-6.56;1:33:9.18",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CC[C@H]([NH+](C)C)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-(2,6-dideoxy-3-C-methyl-alpha-D-threo-hexopyranos-4-ulos-1-yl)ester",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-(2,6-dideoxy-3-C-methyl-alpha-D-threo-hexopyranos-4-ulos-1-yl) ester; dTDP-(2,6-dideoxy-3-C-methyl-alpha-D-threo-hexopyranos-4-ulos-1-yl)ester; dTDP-3-methyl-4-oxo-2,6-dideoxy-D-glucose",
            "KEGG: C18035"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -396.49,
        "deltagerr": 1.62,
        "formula": "C17H24N2O14P2",
        "id": "cpd18018",
        "inchikey": "JOZTVKXGCLUNKC-RMNYBWTPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "dTDP-3-methyl-4-oxo-2,6-dideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.05;1:19:3.18;1:23:1.74;1:32:12.99",
        "pkb": "1:3:-3.98;1:13:-3.24;1:16:-5.06;1:31:-4.50;1:32:-3.66",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@](C)(O)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strigolactone ABC-rings",
        "abstract_compound": null,
        "aliases": [
            "Name: Strigolactone ABC-rings",
            "KEGG: C18036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.96,
        "deltagerr": 3.48,
        "formula": "C14H18O3",
        "id": "cpd18019",
        "inchikey": "UTOQMVIHBGIRGU-DTHKZTQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Strigolactone ABC-rings",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.51",
        "pkb": "1:16:-5.64;1:17:-6.98",
        "smiles": "CC1(C)CCCC2=C1[C@H]1OC(=O)/C(=C/O)[C@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxystrigol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Deoxystrigol",
            "KEGG: C18037",
            "MetaCyc: CPD-14652",
            "iRS1563: M_C18037_c",
            "iRS1597: C18037_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.86,
        "deltagerr": 3.83,
        "formula": "C19H22O5",
        "id": "cpd18020",
        "inchikey": "QXTUQXRFEBHUBA-DYLOANJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5-Deoxystrigol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.04",
        "pkb": "1:16:-7.51;1:18:-4.94;1:23:-6.84",
        "smiles": "CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCCC4(C)C)C[C@H]23)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-Hydroxypregnenolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,7alpha-Dihydroxy-5-pregnen-20-one; 7alpha-Hydroxypregnenolone",
            "KEGG: C18038"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.39,
        "deltagerr": 6.83,
        "formula": "C21H32O3",
        "id": "cpd18021",
        "inchikey": "UEWNVBNIVGLQPG-XXHSLLPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7alpha-Hydroxypregnenolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.20;1:22:19.20;1:24:19.40",
        "pkb": "1:18:-1.53;1:22:-0.83;1:23:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldosterone hemiacetal",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,18-Epoxy-18,21-dihydroxypregn-4-ene-3,20-dione; 11beta-18-Epoxy-18,21-dihydroxypregn-4-ene-3,20-dione; Aldosterone hemiacetal",
            "KEGG: C18039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28O5",
        "id": "cpd18022",
        "inchikey": "QUQBHBRVKLEOEI-UBWIUKTRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Aldosterone hemiacetal",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.49;1:18:11.91;1:25:13.87",
        "pkb": "1:15:-4.96;1:18:-4.15;1:19:-4.22;1:25:-3.30;1:26:-7.96",
        "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3(C(O)O2)[C@@H](C(=O)CO)CC[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Pregnan-21-ol-3,20-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Dihydrodeoxycorticosterone; 5alpha-Pregnan-21-ol-3,20-dione; Allopregnane-21-ol-3,20-dione",
            "KEGG: C18040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.6,
        "deltagerr": 7.18,
        "formula": "C21H32O3",
        "id": "cpd18023",
        "inchikey": "USPYDUPOCUYHQL-KVHKMPIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Allopregnane-21-ol-3,20-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:13.86",
        "pkb": "1:18:-7.26;1:22:-8.05;1:24:-3.30",
        "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Pregnan-20alpha-ol-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Pregnan-20alpha-ol-3-one; Allopregnan-20alpha-ol-3-one",
            "KEGG: C18041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.39,
        "deltagerr": 7.19,
        "formula": "C21H34O2",
        "id": "cpd18024",
        "inchikey": "DYVGYXXLXQESJE-SKLBOBKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Allopregnan-20alpha-ol-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.00",
        "pkb": "1:18:-7.35;1:23:-1.05",
        "smiles": "C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allopregnane-3alpha,20alpha-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Pregnane-3alpha,20alpha-diol; Allopregnane-3alpha,20alpha-diol",
            "KEGG: C18042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.95,
        "deltagerr": 7.19,
        "formula": "C21H36O2",
        "id": "cpd18025",
        "inchikey": "YWYQTGBBEZQBGO-CGVINKDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Allopregnane-3alpha,20alpha-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.30;1:23:19.00",
        "pkb": "1:18:-1.53;1:23:-0.87",
        "smiles": "C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesterol sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholest-5-en-3beta-ol sulfate; Cholesterol sulfate",
            "BiGG: chsterols",
            "KEGG: C18043"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.93,
        "deltagerr": 6.94,
        "formula": "C27H45O4S",
        "id": "cpd18026",
        "inchikey": "BHYOQNUELFTYRT-DPAQBDIFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Cholesterol sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:-1.36",
        "pkb": "",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pregnenolone sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxypregn-5-en-20-one sulfate; Pregnenolone sulfate",
            "BiGG: prgnlones",
            "KEGG: C18044"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.05,
        "deltagerr": 6.91,
        "formula": "C21H31O5S",
        "id": "cpd18027",
        "inchikey": "DIJBBUIOWGGQOP-QGVNFLHTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pregnenolone sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:-1.36;1:26:19.40",
        "pkb": "1:27:-7.36",
        "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-OH-DHEA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,7alpha-Dihydroxy-5-androstene-17-one; 7alpha-Hydroxydehydroepiandrosterone; 7alpha-OH-DHEA",
            "KEGG: C18045"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.28,
        "deltagerr": 6.81,
        "formula": "C19H28O3",
        "id": "cpd18028",
        "inchikey": "OLPSAOWBSPXZEA-JIEICEMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7alpha-OH-DHEA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.20;1:18:19.25",
        "pkb": "1:15:-1.53;1:18:-0.81;1:22:-7.48",
        "smiles": "C[C@]12CC[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biotinyl-[protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin protein of malonate decarboxylase; Biotinyl-[protein]",
            "KEGG: C18046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N5O4R2S",
        "id": "cpd18029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Biotinyl-[protein]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.96;1:15:16.70;1:16:13.15;1:28:13.74",
        "pkb": "1:8:-1.02;1:20:1.85;1:29:-1.93",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxybiotinyl-[protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxybiotinyl-[protein]",
            "KEGG: C18047"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26N5O6R2S",
        "id": "cpd18030",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Carboxybiotinyl-[protein]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.92;1:15:16.70;1:16:13.15;1:26:13.74;1:31:3.61",
        "pkb": "1:8:-1.08;1:20:1.84",
        "smiles": "*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)[O-])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Succinyl-L-citrulline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Succinyl-L-citrulline; N-succinyl-L-citrulline",
            "KEGG: C18048",
            "MetaCyc: CPD-10483"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -71.84,
        "deltagerr": 0.93,
        "formula": "C10H15N3O6",
        "id": "cpd18031",
        "inchikey": "ZSZFGMMEPZVGMH-LURJTMIESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Succinyl-L-citrulline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.07;1:7:4.35;1:11:14.97;1:17:3.53",
        "pkb": "1:4:-2.18;1:19:-1.54",
        "smiles": "NC(=O)NCCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-L-homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-L-homoserine lactone",
            "KEGG: C18049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6NO3R",
        "id": "cpd18032",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acyl-L-homoserine lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.31",
        "pkb": "1:9:-7.59;1:10:1.81",
        "smiles": "*C(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mannosylfructose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannosylfructose 6-phosphate; beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate; beta-D-fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate; mannosylfructose-phosphate",
            "BrachyCyc: CPD-10683",
            "KEGG: C18050",
            "MetaCyc: CPD-10683"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -371.82,
        "deltagerr": 0.63,
        "formula": "C12H21O14P",
        "id": "cpd18033",
        "inchikey": "PJTTXANTBQDXME-VJRJJCRKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mannosylfructose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.40;1:10:14.82;1:11:13.06;1:19:11.84;1:20:14.06;1:24:1.22;1:25:6.25;1:27:13.56",
        "pkb": "1:7:-3.95;1:10:-3.68;1:11:-3.65;1:19:-4.04;1:20:-3.69;1:27:-3.46",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysanthemyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysanthemyl diphosphate; chrysanthemyl diphosphate",
            "KEGG: C18051",
            "MetaCyc: CPD-9445",
            "PlantCyc: CPD-9445"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -257.23,
        "deltagerr": 2.03,
        "formula": "C10H18O7P2",
        "id": "cpd18034",
        "inchikey": "AORLUAKWVIEOLL-RKDXNWHRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Chrysanthemyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:7.42;1:4:1.78;1:8:3.22",
        "pkb": "",
        "smiles": "CC(C)=C[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lavandulyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Lavandulyl diphosphate; lavandulyl diphosphate",
            "KEGG: C18052",
            "MetaCyc: CPD-9443"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -413.56,
        "deltagerr": 0.99,
        "formula": "C10H18O7P2",
        "id": "cpd18035",
        "inchikey": "LHLLBECTIHFNGQ-JTQLQIEISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Lavandulyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:7.42;1:4:1.78;1:8:3.22",
        "pkb": "",
        "smiles": "C=C(C)[C@@H](CC=C(C)C)COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoraflavanone G",
        "abstract_compound": null,
        "aliases": [
            "Name: Sophoraflavanone G; sophoraflavanone G",
            "KEGG: C18053",
            "MetaCyc: CPD-9441",
            "PlantCyc: CPD-9441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.83,
        "deltagerr": 2.75,
        "formula": "C25H28O6",
        "id": "cpd18036",
        "inchikey": "XRYVAQQLDYTHCL-GMTBNIFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sophoraflavanone G",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.31;1:17:10.59;1:18:9.82;1:21:8.97;1:22:8.09",
        "pkb": "1:5:-4.95;1:17:-5.67;1:18:-5.01;1:19:-7.89;1:21:-5.76;1:22:-6.38",
        "smiles": "C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-2-deoxyisochorismate",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11NO5",
        "id": "cpd18037",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2-Amino-2-deoxyisochorismate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-hexosamine 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-D-hexosamine 1-phosphate",
            "KEGG: C18055"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -275.66,
        "deltagerr": 0.58,
        "formula": "C8H14NO9P",
        "id": "cpd18038",
        "inchikey": "FZLJPEPAYPUMMR-YVKWHVBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acetyl-alpha-D-hexosamine 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.20;1:10:13.01;1:13:1.18;1:14:6.24;1:15:14.87;1:16:12.27",
        "pkb": "1:4:-4.54;1:7:-3.52;1:10:-3.63;1:15:-2.98;1:19:-1.57",
        "smiles": "CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Desmethylzolmitriptan",
        "abstract_compound": null,
        "aliases": [
            "Name: 183C91; N-Desmethylzolmitriptan",
            "KEGG: C18056"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -4.27,
        "deltagerr": 2.23,
        "formula": "C15H20N3O2",
        "id": "cpd18039",
        "inchikey": "QGGCHSMZXKNGCK-GFCCVEGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "183C91",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.15;1:15:13.12",
        "pkb": "1:13:10.31",
        "smiles": "C[NH2+]CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-Inositol 5-diphosphate pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "BiGG: ppmi12346p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H19O27P7",
        "id": "cpd18040",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1D-myo-Inositol 5-diphosphate pentakisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1D-myo-Inositol bisdiphosphate tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-Inositol bisdiphosphate tetrakisphosphate",
            "KEGG: C18058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd18041",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "1D-myo-Inositol bisdiphosphate tetrakisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: C20-C20 ether lipid; CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol; CDP-archaeol; unsaturated C20-C20 ether lipid; unsaturated CDP-archaeol",
            "KEGG: C18059",
            "MaizeCyc: CPD-10740",
            "MetaCyc: CPD-10740"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 439.36,
        "deltagerr": 5.19,
        "formula": "C52H83N3O13P2",
        "id": "cpd18042",
        "inchikey": "DCAZOLWWPLSROK-DXHGDTBASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.56;1:54:14.03;1:58:1.82;1:61:3.20",
        "pkb": "1:4:-4.39;1:7:-3.83;1:48:-4.98;1:52:-3.79;1:54:-3.66;1:66:4.34",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-galactosamine 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "BiGG: acgal1p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO9P",
        "id": "cpd18043",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acetyl-alpha-D-galactosamine 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-Acyl-L-homoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-L-homoserine",
            "KEGG: C18061"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO4R",
        "id": "cpd18044",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N-Acyl-L-homoserine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.15;1:6:15.88;1:8:16.95",
        "pkb": "1:6:-2.40;1:11:1.79",
        "smiles": "*C(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRIBOA-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,7-Trihydroxy-1,4-benzoxazin-3-one-glucoside; 2,4,7-Trihydroxy-2H-1,4-benzoxazin-3(4H)-one-glucoside; TRIBOA-glucoside",
            "KEGG: C18062",
            "iRS1563: M_C18062_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -301.76,
        "deltagerr": 2.83,
        "formula": "C14H17NO10",
        "id": "cpd18045",
        "inchikey": "YCPMEKOJGFYFJJ-BJPDSMLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "TRIBOA-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.83;1:19:12.21;1:22:14.42;1:23:13.20;1:24:15.03;1:25:9.63",
        "pkb": "1:8:-5.92;1:13:-5.07;1:15:-4.18;1:19:-3.95;1:22:-3.68;1:23:-3.65;1:24:-2.98;1:25:-5.73",
        "smiles": "O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2cc(O)ccc2N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-132-Carboxypyropheophorbide a",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acid; 3-phorbinepropanoic acid, 21-carboxy-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S,21R)-; C-13(2)-Carboxylpyropheophorbide a; C-13(2)-Carboxypyropheophorbide a; C-13(2)-carboxylpyropheophorbide a; C-13(2)-carboxypyropheophorbide a; C-132-Carboxylpyropheophorbide a; C-132-Carboxypyropheophorbide a; C-132-carboxypyropheophorbide a",
            "KEGG: C18063",
            "MetaCyc: CPD-14963",
            "TS_Athaliana: met394_c",
            "iRS1597: C18063_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32N4O5",
        "id": "cpd18046",
        "inchikey": "HSGTVFFMFUJNOZ-NFFVJZDFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "C-132-Carboxypyropheophorbide a",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.17;1:11:16.25;1:35:3.96;1:39:12.20;1:43:3.37",
        "pkb": "1:9:4.55;1:19:5.10;1:40:-8.12",
        "smiles": "C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyropheophorbide a",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyropheophorbide a; pyropheophorbide a",
            "AraCyc: CPD-10296",
            "BiGG: pyphphbda",
            "BrachyCyc: CPD-10296",
            "KEGG: C18064",
            "MetaCyc: CPD-10296"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H33N4O3",
        "id": "cpd18047",
        "inchikey": "IEGUQQKIFBYXLG-CDIXLCFRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Pyropheophorbide a",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.42;1:11:16.25;1:35:3.81;1:39:12.35",
        "pkb": "1:9:4.52;1:19:5.09;1:40:-7.89",
        "smiles": "C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)[O-])[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Isopropyl-4-methyloxepan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Isopropyl-4-methyloxepan-2-one",
            "KEGG: C18066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.0,
        "deltagerr": 1.22,
        "formula": "C10H18O2",
        "id": "cpd18048",
        "inchikey": "GGAXPLCKKANQED-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "7-Isopropyl-4-methyloxepan-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.05",
        "smiles": "CC1CCC(C(C)C)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxy-3,7-dimethyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxy-3,7-dimethyloctanoate",
            "KEGG: C18067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.91,
        "deltagerr": 0.67,
        "formula": "C10H19O3",
        "id": "cpd18049",
        "inchikey": "IQBGVZDRJBTLDN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "6-Hydroxy-3,7-dimethyloctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.78;1:8:4.98",
        "pkb": "1:4:-1.15",
        "smiles": "CC(CCC(O)C(C)C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mannosylfructose",
        "abstract_compound": null,
        "aliases": [
            "Name: Mannosylfructose; beta-D-Fructofuranosyl-alpha-D-mannopyranoside; beta-D-fructofuranosyl-alpha-D-mannopyranoside; mannosucrose; mannosylfructose",
            "BrachyCyc: CPD-10684",
            "KEGG: C18068",
            "MetaCyc: CPD-10684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.2,
        "deltagerr": 0.65,
        "formula": "C12H22O11",
        "id": "cpd18050",
        "inchikey": "CZMRCDWAGMRECN-VJRJJCRKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Mannosylfructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.39;1:10:14.39;1:11:13.04;1:12:15.23;1:19:11.84;1:20:13.94;1:22:14.77;1:23:13.51",
        "pkb": "1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:19:-4.04;1:20:-3.69;1:22:-2.98;1:23:-3.46",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N5,N10-Tricoumaroyl spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N5,N10-Tricoumaroyl spermidine; N1,N5,N10-tricoumaroyl spermidine; tricoumaroyl spermidine",
            "AraCyc: CPD-12212",
            "CornCyc: CPD-12212",
            "KEGG: C18069",
            "MetaCyc: CPD-12212",
            "PlantCyc: CPD-12212"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.04,
        "deltagerr": 3.32,
        "formula": "C34H37N3O6",
        "id": "cpd18051",
        "inchikey": "PFDVWJCSCYDRMZ-AUCPOXKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N1,N5,N10-Tricoumaroyl spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.20;1:19:15.67;1:24:9.42;1:36:8.94;1:43:9.90",
        "pkb": "1:24:-5.95;1:25:-0.75;1:27:0.22;1:36:-5.95;1:37:-0.27;1:43:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N5,N10-Tricaffeoyl spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N5,N10-Tricaffeoyl spermidine; N1,N5,N10-tricaffeoyl spermidine; tricaffeoyl spermidine",
            "AraCyc: CPD-12213",
            "CornCyc: CPD-12213",
            "KEGG: C18070",
            "MetaCyc: CPD-12213",
            "PlantCyc: CPD-12213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.74,
        "deltagerr": 4.03,
        "formula": "C34H37N3O9",
        "id": "cpd18052",
        "inchikey": "ZKNHGZHOGBDPIA-ZOWBABNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N1,N5,N10-Tricaffeoyl spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:12.63;1:36:12.15;1:43:13.10;1:44:9.22;1:45:8.74;1:46:9.70",
        "pkb": "1:24:-6.28;1:27:0.06;1:36:-6.28;1:37:-0.55;1:43:-6.28;1:44:-6.30;1:45:-6.30;1:46:-6.30",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N5,N10-Triferuloyl spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N5,N10-Triferuloyl spermidine; N1,N5,N10-triferuloyl spermidine; triferuloyl spermidine",
            "AraCyc: CPD-12214",
            "CornCyc: CPD-12214",
            "KEGG: C18071",
            "MetaCyc: CPD-12214",
            "PlantCyc: CPD-12214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 208.4,
        "deltagerr": 4.05,
        "formula": "C37H43N3O9",
        "id": "cpd18053",
        "inchikey": "KMJWIBDYGUTEFB-WLJYFSRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N1,N5,N10-Triferuloyl spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.00;1:19:15.47;1:24:9.89;1:36:9.41;1:43:10.37",
        "pkb": "1:24:-5.09;1:25:-0.75;1:27:0.22;1:36:-5.09;1:37:-0.27;1:43:-5.09",
        "smiles": "COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine; N1,N5,N10-tris-(5-hydroxyferuloyl)spermidine; trihydroxyferuloyl spermidine",
            "AraCyc: CPD-11667",
            "CornCyc: CPD-11667",
            "KEGG: C18072",
            "MetaCyc: CPD-11667",
            "PlantCyc: CPD-11667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.98,
        "deltagerr": 4.75,
        "formula": "C37H43N3O12",
        "id": "cpd18054",
        "inchikey": "YVLXSHWZFBDIEL-SRDSWEMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:13.03;1:36:12.55;1:43:13.50;1:50:8.96;1:51:9.91;1:52:9.44",
        "pkb": "1:24:-5.41;1:27:0.06;1:36:-5.41;1:37:-0.55;1:43:-5.41;1:50:-6.06;1:51:-6.06;1:52:-6.06",
        "smiles": "COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2cc(O)c(O)c(OC)c2)C(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N5-Tri-di(hydroxyferuloyl)-N10-sinapoyl-spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N5-Tri-di(hydroxyferuloyl)-N10-sinapoyl-spermidine",
            "KEGG: C18073",
            "iRS1563: M_C18073_c",
            "iRS1597: C18073_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.18,
        "deltagerr": 4.98,
        "formula": "C38H45N3O12",
        "id": "cpd18055",
        "inchikey": "BIYOYDFZENIVGB-FOXWYSRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "N1,N5-Tri-di(hydroxyferuloyl)-N10-sinapoyl-spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:13.33;1:36:12.72;1:43:9.40;1:50:8.91;1:51:9.88",
        "pkb": "1:24:-5.41;1:25:-0.75;1:27:0.22;1:36:-5.41;1:37:-0.27;1:43:-5.42;1:50:-6.06;1:51:-6.06",
        "smiles": "COc1cc(/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)C(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-Hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11beta,17beta-Dihydroxy-4-androsten-3-one; 11beta-Hydroxytestosterone",
            "KEGG: C18075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd18056",
        "inchikey": "YQDZGFAYWGWSJK-SLMGBJJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "11beta-Hydroxytestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.53;1:20:15.11;1:22:14.48",
        "pkb": "1:18:-4.84;1:20:-2.85;1:22:-2.93",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Phosphoguanylyl(3'->5')guanosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Phosphoguanylyl(3'->5')guanosine; 5'-phosphoguanylyl(3'->5')guanosine; 5'pGpG; l-di-GMP; linear dimeric GMP",
            "EcoCyc: L-DI-GMP",
            "KEGG: C18076",
            "MetaCyc: L-DI-GMP"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -555.1,
        "deltagerr": 5.48,
        "formula": "C20H23N10O15P2",
        "id": "cpd18057",
        "inchikey": "ZEHOHLFQOXAZHX-MHARETSRSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "5'-Phosphoguanylyl(3'->5')guanosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.86;1:17:12.81;1:19:14.00;1:24:1.93;1:36:10.45;1:41:12.22;1:45:1.13;1:46:6.25",
        "pkb": "1:17:-3.85;1:19:-3.67;1:41:-3.87",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O[C@@H]3[C@@H](COP(=O)([O-])[O-])O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylenedioxycinnamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: MDCA; Methylenedioxycinnamic acid",
            "KEGG: C18077"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.14,
        "deltagerr": 1.11,
        "formula": "C10H7O4",
        "id": "cpd18058",
        "inchikey": "QFQYZMGOKIROEC-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "MDCA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.36",
        "pkb": "1:7:-5.62;1:9:-4.74",
        "smiles": "O=C([O-])/C=C/c1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ayapin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-(methylenedioxy)coumarin; Ayapin; ayapin",
            "AraCyc: CPD-9827",
            "BrachyCyc: CPD-9827",
            "KEGG: C18078",
            "MaizeCyc: CPD-9827",
            "PlantCyc: CPD-9827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.53,
        "deltagerr": 3.24,
        "formula": "C10H6O4",
        "id": "cpd18059",
        "inchikey": "MLQTZXHZYMNZJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ayapin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.74;1:9:-5.60;1:14:-7.00",
        "smiles": "O=c1ccc2cc3c(cc2o1)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoscopoletin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-7-methoxychromen-2-one; 6-hydroxy-7-methoxycoumarin; 7-methoxyesculetin; 7-methyl esculetin; Isoscopoletin; isoscopoletin",
            "AraCyc: CPD-9831",
            "BrachyCyc: CPD-9831",
            "KEGG: C18079",
            "MaizeCyc: CPD-9831",
            "MetaCyc: CPD-14453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.5,
        "deltagerr": 1.83,
        "formula": "C10H8O4",
        "id": "cpd18060",
        "inchikey": "SYTYLPHCLSSCOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isoscopoletin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.84",
        "pkb": "1:11:-6.96;1:12:-5.07;1:13:-4.90",
        "smiles": "COc1cc2oc(=O)ccc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Osthenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one; Osthenol; osthenol",
            "KEGG: C18080",
            "MetaCyc: CPD-9838",
            "PlantCyc: CPD-9838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.83,
        "deltagerr": 1.85,
        "formula": "C14H14O3",
        "id": "cpd18061",
        "inchikey": "RAKJVIPCCGXHHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Osthenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:7.64",
        "pkb": "1:11:-7.26;1:12:-6.94",
        "smiles": "CC(C)=CCc1c(O)ccc2ccc(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sphondin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sphondin; sphondin",
            "KEGG: C18081",
            "MetaCyc: CPD-9837",
            "PlantCyc: CPD-9837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.97,
        "deltagerr": 3.06,
        "formula": "C12H8O4",
        "id": "cpd18062",
        "inchikey": "DLCJNIBLOSKIQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Sphondin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.01;1:12:-2.93;1:15:-5.00",
        "smiles": "COc1cc2ccc(=O)oc2c2ccoc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobergapten",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobergapten",
            "KEGG: C18082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.97,
        "deltagerr": 3.06,
        "formula": "C12H8O4",
        "id": "cpd18063",
        "inchikey": "AJSPSRWWZBBIOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isobergapten",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.03;1:12:-2.83;1:15:-4.95",
        "smiles": "COc1cc2occc2c2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylsuberosin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Demethylsuberosin; 7-demethylsuberosin; 7-hydroxy-6-prenyl-1-benzopyran-2-one; Demethylsuberosin; demethylsuberosin",
            "AraCyc: CPD-8192",
            "BrachyCyc: CPD-8192",
            "ChlamyCyc: CPD-8192",
            "KEGG: C18083",
            "MetaCyc: CPD-8192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.83,
        "deltagerr": 1.85,
        "formula": "C14H14O3",
        "id": "cpd18064",
        "inchikey": "FIDUIAPDSKSUGO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Demethylsuberosin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.64",
        "pkb": "1:11:-6.94;1:12:-7.26",
        "smiles": "CC(C)=CCc1cc2ccc(=O)oc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobergaptol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobergaptol",
            "KEGG: C18084"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.92,
        "deltagerr": 3.17,
        "formula": "C11H5O4",
        "id": "cpd18065",
        "inchikey": "OOWBIFOFDYBTAE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Isobergaptol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:6.66",
        "pkb": "1:11:-7.00;1:12:-7.39;1:13:-2.83",
        "smiles": "O=c1ccc2c([O-])cc3occc3c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxyangelicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxyangelicin; Heratomol",
            "KEGG: C18085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.62,
        "deltagerr": 3.03,
        "formula": "C11H6O4",
        "id": "cpd18066",
        "inchikey": "ZKCVFMVZXPEHMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Heratomol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:7.36",
        "pkb": "1:11:-7.00;1:12:-2.94;1:15:-6.43",
        "smiles": "O=c1ccc2cc(O)c3occc3c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxy caffeic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxy caffeic acid; 2-hydroxy caffeic acid; 2-hydroxycaffeate",
            "AraCyc: CPD-9803",
            "BrachyCyc: CPD-9803",
            "KEGG: C18086",
            "MaizeCyc: CPD-9803",
            "PlantCyc: CPD-9803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7O3R",
        "id": "cpd18067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2'-Hydroxy caffeic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.46;1:8:14.08;1:9:10.95",
        "pkb": "1:7:-5.97;1:8:-6.23;1:9:-5.66",
        "smiles": "*/C=C/c1cc(O)c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxyferulic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxyferulic acid; 2-hydroxy ferulic acid; 2-hydroxyferulate",
            "AraCyc: CPD-9807",
            "BrachyCyc: CPD-9807",
            "KEGG: C18087",
            "MaizeCyc: CPD-9807",
            "PlantCyc: CPD-9807"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9O3R",
        "id": "cpd18068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2'-Hydroxyferulic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.07;1:9:9.73",
        "pkb": "1:7:-4.78;1:8:-4.88;1:9:-5.67",
        "smiles": "*/C=C/c1cc(OC)c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Hydroxy-MDCA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Hydroxy-MDCA",
            "KEGG: C18088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7O3R",
        "id": "cpd18069",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2'-Hydroxy-MDCA",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.71",
        "pkb": "1:7:-5.73;1:11:-4.74;1:13:-5.61",
        "smiles": "*/C=C/c1cc2c(cc1O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',4'-Dihydroxycinnamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2,4-dihydroxycinnamate; (E)-2,4-dihydroxycinnamic acid; 2',4'-Dihydroxycinnamic acid; 2,4-dihydroxycinnamate; 2,4-dihydroxycinnamic acid; trans-2,4-dihydroxycinnamate",
            "KEGG: C18089",
            "MetaCyc: CPD-14005",
            "TS_Athaliana: met685_c; met685_m; met685_x"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.34,
        "deltagerr": 1.08,
        "formula": "C9H7O4",
        "id": "cpd18070",
        "inchikey": "HGEFWFBFQKWVMY-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "2',4'-Dihydroxycinnamic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.27;1:8:10.62",
        "pkb": "1:7:-5.74;1:8:-5.64",
        "smiles": "*/C=C/c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylnitronate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylnitronate; aci-nitroethane; ethylnitronate",
            "KEGG: C18091",
            "MaizeCyc: CPD-320",
            "MetaCyc: CPD-320"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2",
        "id": "cpd18071",
        "inchikey": "YERBBVNYIKLXDM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": null,
        "name": "Ethylnitronate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:5.26",
        "pkb": "1:4:-7.06",
        "smiles": "CC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome-C-ox",
        "abstract_compound": null,
        "aliases": null,
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR",
        "id": "cpd18072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-C-ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cytochrome-C-red",
        "abstract_compound": null,
        "aliases": null,
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR",
        "id": "cpd18074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-C-red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-bd-ox",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-bd-ox"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR",
        "id": "cpd18075",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-bd-ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-bd-red",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-bd-red"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR",
        "id": "cpd18076",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-bd-red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-bo-ox",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-bo-ox"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd18077",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-bo-ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-bo-red",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-bo-red"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd18078",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-bo-red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-aa-ox",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-aa-ox"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd18079",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-aa-ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-aa-red",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-aa-red"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd18080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-aa-red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-cbb-ox",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-cbb-ox"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd18081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-cbb-ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cytochrome-cbb-red",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome-cbb-red"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CuR",
        "id": "cpd18082",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cytochrome-cbb-red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Fatty acid",
            "AlgaGEM: S_Fatty_32_acid_c",
            "AraGEM: S_Fatty_32_acid_c",
            "KEGG: C00162",
            "Maize_C4GEM: S_Fatty_32_acid_c",
            "iRS1563: M_C00162_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R",
        "id": "cpd19000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fatty acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:6.81",
        "pkb": "",
        "smiles": "*C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glucose; a-D-glucose; alpha-D-Glucose; alpha-D-glucopyranose; alpha-D-glucose; alpha-glucose; glucose",
            "AraCyc: ALPHA-GLUCOSE",
            "BrachyCyc: ALPHA-GLUCOSE",
            "ChlamyCyc: ALPHA-GLUCOSE",
            "KEGG: C00267",
            "MetaCyc: ALPHA-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd19001",
        "inchikey": "WQZGKKKJIJFFOK-DVKNGEFBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-Glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-Glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminoglutaric acid; DL-Glutamate; DL-Glutaminic acid; Glutamic acid",
            "KEGG: C00302",
            "TS_Athaliana: met161_c; met161_m; met161_p; met161_x",
            "iRS1563: M_C00302_c",
            "iRS1597: C00302_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.13,
        "deltagerr": 0.38,
        "formula": "C5H8NO4",
        "id": "cpd19002",
        "inchikey": "WHUUTDBJXJRKMK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "DL-Glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.88;1:8:4.27",
        "pkb": "1:10:9.54",
        "smiles": "[NH3+]C(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-4-trimethylammoniobutanoate; Carnitine; gamma-Trimethyl-hydroxybutyrobetaine",
            "DF_Athaliana: CARNITINE",
            "KEGG: C00487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.83,
        "deltagerr": 1.98,
        "formula": "C7H15NO3",
        "id": "cpd19003",
        "inchikey": "PHIQHXFUZVPYII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Carnitine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.20;1:7:13.52",
        "pkb": "1:7:-3.57",
        "smiles": "C[N+](C)(C)CC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Diacyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol; 1,2-Diacylglycerol; L-1,2-Diacylglycerol",
            "AlgaGEM: S_1_44_2_45_Diacyl_45_sn_45_glycerol_c",
            "AraGEM: S_1_44_2_45_Diacyl_45_sn_45_glycerol_c",
            "BiGG: 12dgr_EC",
            "KEGG: C00641",
            "Maize_C4GEM: S_1_44_2_45_Diacyl_45_sn_45_glycerol_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O5R2",
        "id": "cpd19004",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1,2-Diacyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.58",
        "pkb": "1:7:-2.98;1:9:-5.57;1:11:-4.96",
        "smiles": "*C(=O)OCC(CO)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-Glyceraldehyde 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-Glyceraldehyde 3-phosphate",
            "KEGG: C00661"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -319.2,
        "deltagerr": 0.31,
        "formula": "C3H5O6P",
        "id": "cpd19005",
        "inchikey": "LXJXRIRHZLFYRP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "DL-Glyceraldehyde 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:12.86;1:7:1.40;1:9:6.42",
        "pkb": "1:5:-3.76;1:10:-7.63",
        "smiles": "O=CC(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucose 6-phosphate; alpha-D-glucose 6-phosphate; alpha-D-glucose-6-P; alpha-glucose 6-phosphate; alpha-glucose-6-phosphate",
            "AraCyc: ALPHA-GLC-6-P",
            "BrachyCyc: ALPHA-GLC-6-P",
            "ChlamyCyc: ALPHA-GLC-6-P",
            "KEGG: C00668",
            "MetaCyc: ALPHA-GLC-6-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.18,
        "deltagerr": 0.46,
        "formula": "C6H11O9P",
        "id": "cpd19006",
        "inchikey": "NBSCHQHZLSJFNQ-DVKNGEFBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "alpha-D-Glucose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.69;1:14:14.90;1:15:11.30;1:16:13.62",
        "pkb": "1:9:-4.39;1:11:-3.65;1:14:-3.68;1:15:-4.39;1:16:-3.94",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Amino-beta-(3-indolyl)-propionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Amino-beta-(3-indolyl)-propionic acid",
            "KEGG: C00806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.0,
        "deltagerr": 1.58,
        "formula": "C11H12N2O2",
        "id": "cpd19007",
        "inchikey": "QIVBCDIJIAJPQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Amino-beta-(3-indolyl)-propionic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.54;1:9:16.16",
        "pkb": "1:7:9.40",
        "smiles": "[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Acetoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-acetoin; (3R)-3-hydroxybutan-2-one; (R)-2-Acetoin; (R)-2-acetoin; (R)-3-Hydroxy-2-butanone; (R)-3-Hydroxybutan-2-one; (R)-3-hydroxy-2-butanone; (R)-3-hydroxybutan-2-one; (R)-Acetoin; (R)-Dimethylketol; (R)-acetoin; (R)-acetylmethylcarbinol; (R)-dimethylketol; D-(-)-acetoin; levorotatory acetoin",
            "BiGG: actn__R",
            "KEGG: C00810",
            "MaizeCyc: CPD-10353",
            "MetaCyc: CPD-10353",
            "PoplarCyc: CPD-10353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.58,
        "deltagerr": 0.4,
        "formula": "C4H8O2",
        "id": "cpd19008",
        "inchikey": "ROWKJAVDOGWPAT-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "(R)-Acetoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.73;1:6:13.72",
        "pkb": "1:5:-7.87;1:6:-3.36",
        "smiles": "CC(=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Mannose; alpha-D-mannopyranose; alpha-D-mannose",
            "AraCyc: CPD-13559",
            "CornCyc: CPD-13559",
            "KEGG: C00936",
            "MetaCyc: CPD-13559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd19009",
        "inchikey": "WQZGKKKJIJFFOK-PQMKYFCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-Mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.69;1:8:15.12;1:10:14.51;1:11:11.30;1:12:13.58",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-4.39;1:12:-3.94",
        "smiles": "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferricytochrome c-553",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferricytochrome c-553",
            "KEGG: C01070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19010",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ferricytochrome c-553",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferrocytochrome c-553",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome c-553",
            "KEGG: C01071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19011",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ferrocytochrome c-553",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrogen cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: CN-; Cyanide; Cyanide ion; Cyano; HCN; Hydrogen cyanide; Prussiate; cyanide; hydrocyanic acid; hydrogen cyanide",
            "AraCyc: HCN",
            "BiGG: cyan",
            "BrachyCyc: HCN",
            "KEGG: C00177; C01326",
            "MetaCyc: CPD-13584; HCN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHN",
        "id": "cpd19012",
        "inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00150",
        "mass": 27.0,
        "name": "Hydrogen cyanide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.50",
        "pkb": "",
        "smiles": "C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NH4+",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonia; Ammonia ion; Ammonium; Ammonium(1+); NH3; NH4+; NH4plus; ammonia; ammonium",
            "AraCyc: AMMONIA; AMMONIUM",
            "BiGG: nh3; nh4",
            "BrachyCyc: AMMONIA; AMMONIUM",
            "KEGG: C00014; C01342",
            "MetaCyc: AMMONIA; AMMONIUM"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 19.05,
        "deltagerr": 0.26,
        "formula": "H4N",
        "id": "cpd19013",
        "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00013",
        "mass": 17.0,
        "name": "NH4+",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:8.86",
        "smiles": "[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dermatan",
        "abstract_compound": null,
        "aliases": [
            "Name: Dermatan; Dermatan L-iduronate",
            "KEGG: C01490"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20NO11R2",
        "id": "cpd19014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dermatan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: Fructose; arabino-Hexulose",
            "KEGG: C01496",
            "MaizeCyc: Fructose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O6",
        "id": "cpd19015",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Fructose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diaminopentanoate; 2,5-Diaminopentanoic acid; 2,5-Diaminovaleric acid; 2,5-diaminopentanoate; Ornithine",
            "BiGG: orn; orn__L",
            "JM_Creinhardtii: ORN; ORN_c; ORN_m",
            "JP_Creinhardtii_MSB: M_orn_c; M_orn_e; M_orn_h; M_orn_m",
            "KEGG: C01602",
            "MetaCyc: 25-DIAMINOPENTANOATE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -85.66,
        "deltagerr": 0.51,
        "formula": "C5H13N2O2",
        "id": "cpd19016",
        "inchikey": "AHLPHDHHMVZTML-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Ornithine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.67",
        "pkb": "1:4:9.44;1:9:10.29",
        "smiles": "[NH3+]CCCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Borneol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Borneol; (-)-borneol; (1S,2R,4S)-(-)-Borneol; (1S,2R,4S)-(-)-borneol; L-Borneol; L-borneol; Linderol; l-Borneol",
            "KEGG: C01766",
            "MetaCyc: CPD-1908",
            "PlantCyc: CPD-1908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.25,
        "deltagerr": 6.17,
        "formula": "C10H18O",
        "id": "cpd19017",
        "inchikey": "DTGKSKDOIYIVQL-HKJUDDBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(-)-Borneol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.60",
        "pkb": "1:10:-0.78",
        "smiles": "CC1(C)[C@H]2CC[C@]1(C)C(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S,S)-Tartaric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Tartaric acid; (-)-tartaric acid; (-)-tartrate; (2S,3S)-Tartaric acid; (2S,3S)-tartaric acid; (2S,3S)-tartrate; (S,S)-Tartaric acid; (S,S)-Tartrate; (S,S)-tartaric acid; (S,S)-tartrate; D-Tartaric acid; D-Tartrate; D-tartarate; D-tartaric acid; D-tartrate",
            "BiGG: tartr__D; tartr__L",
            "EcoCyc: D-TARTRATE",
            "KEGG: C02107",
            "MetaCyc: D-TARTRATE",
            "PlantCyc: D-TARTRATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -200.09,
        "deltagerr": 0.35,
        "formula": "C4H4O6",
        "id": "cpd19018",
        "inchikey": "FEWJPZIEWOKRBE-LWMBPPNESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(S,S)-Tartaric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.02;1:4:13.03;1:6:14.44;1:7:2.72;1:9:4.79",
        "pkb": "1:4:-4.33;1:6:-4.33",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Cystathionine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Cystathionine; L-cystathionine; cystathionine",
            "AraCyc: L-CYSTATHIONINE",
            "BiGG: cyst__L; cysth__L",
            "BrachyCyc: L-CYSTATHIONINE",
            "KEGG: C02291",
            "MetaCyc: L-CYSTATHIONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.64,
        "deltagerr": 0.97,
        "formula": "C7H14N2O4S",
        "id": "cpd19019",
        "inchikey": "ILRYLPWNYFXEMH-WHFBIAKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "L-Cystathionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.79;1:13:2.51",
        "pkb": "1:4:9.66;1:12:8.98",
        "smiles": "[NH3+][C@@H](CCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)(+)-Allantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)(+)-Allantoin; (S)-(+)-allantoin; (S)-Allantoin; S-allantoin",
            "AraCyc: S-ALLANTOIN",
            "BiGG: alltn",
            "BrachyCyc: S-ALLANTOIN",
            "KEGG: C02350",
            "MetaCyc: S-ALLANTOIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.33,
        "deltagerr": 1.53,
        "formula": "C4H6N4O3",
        "id": "cpd19020",
        "inchikey": "POJWUDADGALRAB-SFOWXEAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "(S)(+)-Allantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:7.95;1:3:15.89;1:4:18.57;1:8:12.41;1:11:19.90",
        "pkb": "1:10:-3.38",
        "smiles": "NC(=O)N[C@H]1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amino acid(Arg-)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-guanidinovaleric acid; Amino acid(Arg-); Arginine",
            "JM_Creinhardtii: Arg; Arg_c",
            "KEGG: C02385"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -73.77,
        "deltagerr": 1.56,
        "formula": "C6H15N4O2",
        "id": "cpd19021",
        "inchikey": "ODKSFYDXXFIFQN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Amino acid(Arg-)",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.41",
        "pkb": "1:3:-0.54;1:10:12.41;1:12:9.12",
        "smiles": "NC(=[NH2+])NCCCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Benzosemiquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphenoxy radical; 4-benzosemiquinone; p-Benzosemiquinone; p-benzosemiquinone; para-benzosemiquinone",
            "BrachyCyc: BENZOSEMIQUINONE",
            "KEGG: C02389",
            "MetaCyc: BENZOSEMIQUINONE",
            "RiceCyc: BENZOSEMIQUINONE",
            "SorghumCyc: BENZOSEMIQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.34,
        "deltagerr": 2.9,
        "formula": "C6H5O2",
        "id": "cpd19022",
        "inchikey": "XLHUBROMZOAQMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "p-Benzosemiquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.12",
        "pkb": "1:8:-6.07",
        "smiles": "[O]c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Isopiperitenone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(4R)-Isopiperitenone; (-)-Isopiperitenone; (-)-isopiperitenone",
            "KEGG: C02485",
            "MetaCyc: CPD-1090",
            "PlantCyc: CPD-1090",
            "RiceCyc: CPD-1090",
            "SorghumCyc: CPD-1090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.9,
        "deltagerr": 1.58,
        "formula": "C10H14O",
        "id": "cpd19023",
        "inchikey": "SEZLYIWMVRUIKT-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(-)-Isopiperitenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.44;1:7:19.38",
        "pkb": "1:6:-4.65",
        "smiles": "C=C(C)[C@H]1CCC(C)=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Propane-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1,2-Propanediol; (S)-1,2-dihydroxypropane; (S)-1,2-propane-diol; (S)-1,2-propanediol; (S)-Propane-1,2-diol; (S)-Propylene glycol; (S)-propane-1,2-diol; 1,2-dihydroxypropane; 1,2-propane-diol; 1,2-propanediol; L-1,2-propanediol; propane-1,2-diol; propanediol; propylene glycol",
            "AraCyc: PROPANE-1-2-DIOL",
            "BiGG: 12ppd__S",
            "CornCyc: PROPANE-1-2-DIOL",
            "KEGG: C02917",
            "MetaCyc: PROPANE-1-2-DIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.42,
        "deltagerr": 0.24,
        "formula": "C3H8O2",
        "id": "cpd19024",
        "inchikey": "DNIAPMSPPWPWGF-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "(S)-Propane-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.00;1:5:14.47",
        "pkb": "1:4:-2.86;1:5:-2.93",
        "smiles": "C[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactose 1-phosphate",
            "KEGG: C03384"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -430.78,
        "deltagerr": 1.51,
        "formula": "C6H11O9P",
        "id": "cpd19025",
        "inchikey": "HXXFSFRBOHSIMQ-SVZMEOIVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "D-Galactose 1-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.22;1:11:14.42;1:12:1.16;1:13:6.22;1:15:13.20;1:16:15.03",
        "pkb": "1:2:-4.40;1:7:-3.96;1:11:-3.68;1:15:-3.65;1:16:-2.98",
        "smiles": "O=P([O-])([O-])OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-2-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-3-methylvalerate; 3-Methyl-2-oxopentanoate",
            "AlgaGEM: S_3_45_Methyl_45_2_45_oxopentanoate_c",
            "AraGEM: S_3_45_Methyl_45_2_45_oxopentanoate_c",
            "KEGG: C03465",
            "Maize_C4GEM: S_3_45_Methyl_45_2_45_oxopentanoate_c",
            "iRS1597: C03465_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.07,
        "deltagerr": 0.39,
        "formula": "C6H9O3",
        "id": "cpd19026",
        "inchikey": "JVQYSWDUAOAHFM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "3-Methyl-2-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.52",
        "pkb": "1:4:-9.72",
        "smiles": "CCC(C)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Phosphohypotaurocyamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(omega)-Phosphohypotaurocyamine; N-Phosphohypotaurocyamine; Nomega-phosphohypotaurocyamine",
            "KEGG: C03624",
            "MetaCyc: CPD-12602"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H8N3O5PS",
        "id": "cpd19027",
        "inchikey": "ZGZSALVJNJADDS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "N-Phosphohypotaurocyamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.91;1:7:17.02;1:8:1.82;1:11:-1.03;1:13:3.72",
        "pkb": "1:4:-3.99;1:6:13.51;1:11:-8.31",
        "smiles": "[NH2+]=C(NCCS(=O)[O-])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Ribose 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Ribose 5-phosphate; alpha-D-ribofuranose 5-phosphate; alpha-D-ribose 5-phosphate",
            "BiGG: r5p",
            "JP_Creinhardtii_MSB: M_r5p_c; M_r5p_h",
            "JP_Creinhardtii_NMeth: M_r5p_b; M_r5p_c; M_r5p_h",
            "KEGG: C03736",
            "MetaCyc: CPD-15318"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.52,
        "deltagerr": 0.32,
        "formula": "C5H9O8P",
        "id": "cpd19028",
        "inchikey": "KTVPXOYAKDPRHY-AIHAYLRMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "alpha-D-Ribose 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.22;1:4:6.25;1:11:12.91;1:13:14.31;1:14:11.31",
        "pkb": "1:9:-4.39;1:11:-3.68;1:13:-3.94;1:14:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acyl-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl-sn-glycerol 3-phosphate",
            "BiGG: 1ag3p_SC",
            "KEGG: C03849",
            "iIN800: 1ag3p_SC",
            "iMM904: 1ag3p_SC",
            "iND750: 1ag3p_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Acyl-sn-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2,3-Dihydroxy-3-methylbutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2,3-Dihydroxy-3-methylbutanoate; (2R)-2,3-dihydroxy-3-methylbutanoate; (R)-2,3-Dihydroxy-3-methylbutanoate; (R)-2,3-Dihydroxy-isovalerate; (R)-2,3-Dihydroxy-isovaleric acid; (R)-2,3-dihydroxy-3-methylbutanoate; (R)-2,3-dihydroxy-isovalerate",
            "AlgaGEM: S__40_R_41__45_2_44_3_45_Dihydroxy_45_3_45_methylbutanoate_c",
            "AraGEM: S__40_R_41__45_2_44_3_45_Dihydroxy_45_3_45_methylbutanoate_c",
            "BiGG: 23dhmb",
            "KEGG: C04272",
            "MetaCyc: CPD-13357"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.32,
        "deltagerr": 0.38,
        "formula": "C5H9O4",
        "id": "cpd19030",
        "inchikey": "JTEYKUFKXGDTEU-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "(R)-2,3-Dihydroxy-3-methylbutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.14;1:7:15.19;1:8:3.80",
        "pkb": "1:4:-4.27;1:7:-3.21",
        "smiles": "CC(C)(O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-glucosamine 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-D-glucosamine 1-phosphate; N-acetyl-alpha-D-glucosamine 1-phosphate",
            "AraCyc: N-ACETYL-D-GLUCOSAMINE-1-P",
            "BiGG: acgam1p",
            "BrachyCyc: N-ACETYL-D-GLUCOSAMINE-1-P",
            "KEGG: C04501",
            "MetaCyc: N-ACETYL-D-GLUCOSAMINE-1-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -275.66,
        "deltagerr": 0.58,
        "formula": "C8H14NO9P",
        "id": "cpd19031",
        "inchikey": "FZLJPEPAYPUMMR-FMDGEEDCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "N-Acetyl-alpha-D-glucosamine 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.27;1:8:14.20;1:10:13.01;1:12:14.87;1:15:1.18;1:16:6.24",
        "pkb": "1:5:-4.54;1:8:-3.52;1:10:-3.63;1:12:-2.98;1:19:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4- carboxamido]succinate; (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; (S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole; 1-(5'-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole; 1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 1-(5-phosphoribosyl)-4-(N-succino-carboxamide)- 5-aminoimidazole; 1-(5-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole; 5'-P-ribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-p-Ribosyl-4-(N-succinocarboxamide)-5-amino imidazole; 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5-phosphoribosyl-4-(N-succino-carboxamide)- 5-aminoimidazole; S-2-5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido-succinate; SAICAR",
            "AraCyc: P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE",
            "BiGG: 25aics",
            "BrachyCyc: P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE",
            "KEGG: C04823",
            "MetaCyc: P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -487.65,
        "deltagerr": 1.94,
        "formula": "C13H15N4O12P",
        "id": "cpd19032",
        "inchikey": "NAQGHJTUZRHGAC-LBGUGVGYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd02921",
        "mass": 454.0,
        "name": "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.46;1:14:13.98;1:17:1.22;1:18:6.28;1:25:5.13;1:29:3.00",
        "pkb": "1:9:4.54;1:12:-3.85;1:14:-3.67",
        "smiles": "Nc1c(C(=O)NC(CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-15011; GalNAc-beta1->4Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-acetyl-beta-D-galactosaminyl-1,4-(N-acetyl-alpha-neuraminyl-2,3)-alpha-D-galactosyl-1,4-beta-D-glucosylceramide",
            "KEGG: C04924",
            "MetaCyc: CPD-15011; CPD-7182"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H85N3O26R",
        "id": "cpd19033",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.69;1:8:13.33;1:19:14.01;1:22:12.50;1:53:2.83;1:57:12.88;1:70:12.13",
        "pkb": "1:6:-3.96;1:8:-3.66;1:19:-3.69;1:22:-3.95;1:32:1.80",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-mercaptobutyric acid; Homocysteine",
            "JM_Creinhardtii: Hcys; Hcys_c",
            "KEGG: C05330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.19,
        "deltagerr": 0.77,
        "formula": "C4H9NO2S",
        "id": "cpd19034",
        "inchikey": "FFFHZYDWPBMWHY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "Homocysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.46;1:6:10.28",
        "pkb": "1:8:9.41",
        "smiles": "[NH3+]C(CCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Fructose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: A-D-fructose-6-P; D-fructofuranose 6-phosphate; D-fructose 6-phosphate; D-fructose-6-P; D-fructose-6-phosphate; F6P; beta-D-Fructose 6-phosphate; beta-D-fructofuranose 6-phosphate; fru-6-P; fruc6p; fructose-6-P; fructose-6-phosphate; fructose-6P",
            "AraCyc: FRUCTOSE-6P",
            "BiGG: f6p; f6p_B",
            "BrachyCyc: FRUCTOSE-6P",
            "KEGG: C05345",
            "MetaCyc: FRUCTOSE-6P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.55,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd19035",
        "inchikey": "BGWGXPAPYGQALX-ARQDHWQXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "beta-D-Fructose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.99;1:10:10.28;1:11:12.73;1:13:14.68;1:14:1.22;1:15:6.25",
        "pkb": "1:2:-4.42;1:7:-3.69;1:10:-4.86;1:11:-4.03;1:13:-3.45",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Fructose 1,6-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Fructose 1,6-bis(dihydrogenphosphate); D-fructos 1,6-bisphosphate; D-fructose-1,6-bisphosphate; D-fructose-1,6-diphosphate; FBP; Fructose_1,6-bisphosphate; beta-D-Fructose 1,6-bisphosphate; beta-D-fructose 1,6-bisphosphate; beta-D-fructose-1,6-diphosphate; fructose 1,6-biphosphate; fructose 1,6-bisphosphate; fructose-1,6-biphosphate; fructose-1,6-bisphosphate; fructose-1,6-diphosphate",
            "AraCyc: FRUCTOSE-16-DIPHOSPHATE",
            "BiGG: fdp",
            "BrachyCyc: FRUCTOSE-16-DIPHOSPHATE",
            "KEGG: C05378",
            "MetaCyc: FRUCTOSE-16-DIPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -526.68,
        "deltagerr": 0.48,
        "formula": "C6H10O12P2",
        "id": "cpd19036",
        "inchikey": "RNBGYGVWRKECFJ-ARQDHWQXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "beta-D-Fructose 1,6-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.29;1:8:12.75;1:11:14.17;1:14:0.89;1:15:5.92;1:18:1.49;1:19:6.52",
        "pkb": "1:2:-4.42;1:5:-4.88;1:8:-4.03;1:11:-3.69",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzylformate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzylformate; benzyl formate; benzyl methanoate; benzylformate; phenylmethyl formate",
            "KEGG: C05613",
            "MetaCyc: CPD-103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.38,
        "deltagerr": 0.9,
        "formula": "C8H8O2",
        "id": "cpd19037",
        "inchikey": "UYWQUFXKFGHYNT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Benzylformate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-6.83",
        "smiles": "O=COCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maltose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Maltose 6-phosphate",
            "KEGG: C05737"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19038",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Maltose 6-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Aminopropan-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1-aminopropan-2-ol; (R)-1-aminopropanol; 1-Amino-2-propanol; 1-Aminopropan-2-ol; 1-amino-2-propanol; 1-amino-propan-2-ol; 3-amino-2-propanol; D-1-amino-2-propanol; D-1-aminopropan-2-ol; DL-1-amino-2-propanol; aminopropanol",
            "BiGG: appl",
            "EcoCyc: 1-AMINO-PROPAN-2-OL",
            "KEGG: C05771",
            "MetaCyc: 1-AMINO-PROPAN-2-OL",
            "RiceCyc: 1-AMINO-PROPAN-2-OL"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 50.91,
        "deltagerr": 0.41,
        "formula": "C3H10NO",
        "id": "cpd19039",
        "inchikey": "HXKKHQJGJAFBHI-GSVOUGTGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "1-Aminopropan-2-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.30",
        "pkb": "1:4:-2.67;1:5:9.60",
        "smiles": "C[C@@H](O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4',5,7-Tetrahydroxyflavone; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 5,7,4'-Trihydroxyflavonol; C.I. 75640; Indigo yellow; Kaempferol; Kaempherol; Kempferol; Nimbecetin; Pelargidenolon; Populnetin; Rhamnolutein; Rhamnolutin; Robigenin; Swartziol; Trifolitin; kaempferol",
            "AraCyc: CPD1F-90",
            "BrachyCyc: CPD1F-90",
            "CornCyc: CPD1F-90",
            "KEGG: C05903",
            "MetaCyc: CPD1F-90"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.6,
        "deltagerr": 2.57,
        "formula": "C15H9O6",
        "id": "cpd19040",
        "inchikey": "IYRMWMYZSQPJKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Kaempferol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.86;1:13:10.63;1:15:6.38;1:21:8.63",
        "pkb": "1:5:-5.45;1:8:-8.88;1:10:-6.40;1:13:-3.92;1:15:-7.70;1:21:-6.41",
        "smiles": "O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-4-Hydroxy-2-oxoglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-4-Hydroxy-2-oxoglutarate; (R)-2-Hydroxy-4-oxopentanedioate; D-4-Hydroxy-2-oxoglutarate",
            "AlgaGEM: S_D_45_4_45_Hydroxy_45_2_45_oxoglutarate_c",
            "AraGEM: S_D_45_4_45_Hydroxy_45_2_45_oxoglutarate_c",
            "KEGG: C05946",
            "Maize_C4GEM: S_D_45_4_45_Hydroxy_45_2_45_oxoglutarate_c",
            "TS_Athaliana: met299_c; met299_m; met299_p; met299_x"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -189.74,
        "deltagerr": 0.38,
        "formula": "C5H4O6",
        "id": "cpd19041",
        "inchikey": "WXSKVKPSMAHCSG-UWTATZPHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "D-4-Hydroxy-2-oxoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.11;1:5:3.33;1:10:2.45",
        "pkb": "1:4:-3.89;1:9:-9.72",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-erythro-4-Hydroxyglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4-hydroxy-L-glutamate; (4S)-4-hydroxy-L-glutamic acid; 4-Hydroxy-L-glutamate; 4-Hydroxy-L-glutamic acid; L-erythro-4-Hydroxyglutamate; L-erythro-4-hydroxy-glutamate; erythro-4-hydroxy-L-glutamate; erythro-4-hydroxyglutamate",
            "BiGG: e4hglu",
            "BrachyCyc: L-ERYTHRO-4-HYDROXY-GLUTAMATE",
            "ChlamyCyc: L-ERYTHRO-4-HYDROXY-GLUTAMATE",
            "KEGG: C05947",
            "MetaCyc: L-ERYTHRO-4-HYDROXY-GLUTAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.37,
        "deltagerr": 0.37,
        "formula": "C5H8NO5",
        "id": "cpd19042",
        "inchikey": "HBDWQSHEVMSFGY-STHAYSLISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "L-erythro-4-Hydroxyglutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.68;1:9:14.24;1:10:3.61",
        "pkb": "1:4:9.16;1:9:-3.83",
        "smiles": "[NH3+][C@@H](C[C@@H](O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-Hydroxyisobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-Hydroxyisobutyric acid; (R)-3-OH-iso-but; (R)-3-OH-isobutyrate; (R)-3-hydroxy-2-methylpropanoate; (R)-3-hydroxy-isobutanoate; (R)-3-hydroxy-isobutyrate; (R)-beta-hydroxy-isobutyrate; (S)-3-Hydroxyisobutyrate",
            "AlgaGEM: S__40_S_41__45_3_45_Hydroxyisobutyrate_c",
            "AraGEM: S__40_S_41__45_3_45_Hydroxyisobutyrate_c",
            "BiGG: 3hmp",
            "KEGG: C06001",
            "MetaCyc: CPD-12176"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.63,
        "deltagerr": 0.24,
        "formula": "C4H7O3",
        "id": "cpd19043",
        "inchikey": "DBXBTMSZEOQQDU-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "(S)-3-Hydroxyisobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.37;1:7:15.52",
        "pkb": "1:7:-2.69",
        "smiles": "C[C@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Methylmalonate semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-methyl-3-oxopropanoate; (S)-Methylmalonate semialdehyde; (S)-ch3-malonate-semialdehyde; (S)-methylmalonate-semialdehyde",
            "AraCyc: CH3-MALONATE-S-ALD",
            "BiGG: 2mop; mmtsa",
            "BrachyCyc: CH3-MALONATE-S-ALD",
            "KEGG: C06002",
            "MetaCyc: CH3-MALONATE-S-ALD"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.99,
        "deltagerr": 0.27,
        "formula": "C4H5O3",
        "id": "cpd19044",
        "inchikey": "VOKUMXABRRXHAR-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "(S)-Methylmalonate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.49;1:5:3.98",
        "pkb": "1:7:-7.23",
        "smiles": "C[C@@H](C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-Aceto-2-hydroxybutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Aceto-2-hydroxybutanoate; (S)-2-Hydroxy-2-ethyl-3-oxobutanoate; (S)-2-aceto-2-hydroxy-butyrate; (S)-2-aceto-2-hydroxybutanoate; (S)-2-hydroxy-2-ethyl-3-oxobutanoate; 2-Aceto-2-hydroxybutanoate; 2-aceto-2-hydroxy-butanoate; 2-aceto-2-hydroxy-butyrate; S-2-Aceto-2-hydroxybutanoate; acetohydroxybutanoate; acetohydroxybutyrate; alpha-aceto-alpha-hydroxybutyrate",
            "AraCyc: 2-ACETO-2-HYDROXY-BUTYRATE",
            "BiGG: 2ahbut",
            "BrachyCyc: 2-ACETO-2-HYDROXY-BUTYRATE",
            "KEGG: C00659; C06006",
            "MetaCyc: 2-ACETO-2-HYDROXY-BUTYRATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.98,
        "deltagerr": 0.41,
        "formula": "C6H9O4",
        "id": "cpd19045",
        "inchikey": "VUQLHQFKACOHNZ-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00498",
        "mass": 146.0,
        "name": "(S)-2-Aceto-2-hydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.23;1:6:18.10;1:8:3.60",
        "pkb": "1:5:-4.67;1:7:-8.15",
        "smiles": "CC[C@](O)(C(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2,3-Dihydroxy-3-methylpentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-2,3-Dihydroxy-3-methylpentanoate; (R)-2,3-Dihydroxy-3-methylpentanoate; (R)-2,3-Dihydroxy-3-methylvalerate; (R)-2,3-dihydroxy-3-methylpentanoate; (R)-2,3-dihydroxy-3-methylvalerate; 2,3-Dihydroxy-3-methylpentanoate; 2,3-Dihydroxy-3-methylvalerate; 2,3-dihydroxy-3-methylpentanoate; 2,3-dihydroxy-3-methylvalerate; R-2-3-Dihydroxy-3-methylpentanoate",
            "AraCyc: 1-KETO-2-METHYLVALERATE",
            "BiGG: 23dhmp",
            "BrachyCyc: 1-KETO-2-METHYLVALERATE",
            "KEGG: C04104; C06007",
            "MetaCyc: 1-KETO-2-METHYLVALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.16,
        "deltagerr": 0.38,
        "formula": "C6H11O4",
        "id": "cpd19046",
        "inchikey": "PDGXJDXVGMHUIR-UJURSFKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd02535",
        "mass": 148.0,
        "name": "(R)-2,3-Dihydroxy-3-methylpentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.94;1:7:13.11;1:9:3.93",
        "pkb": "1:5:-3.32;1:7:-4.28",
        "smiles": "CC[C@@](C)(O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-Acetolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-2-methyl-3-oxobutanoate; (S)-2-Acetolactate; (S)-2-Hydroxy-2-methyl-3-oxobutanoate; (S)-2-acetolactate; (S)-2-hydroxy-2-methyl-3-oxobutanoate; alpha-acetolactate",
            "AraCyc: 2-ACETO-LACTATE",
            "BiGG: alac__S",
            "BrachyCyc: 2-ACETO-LACTATE",
            "KEGG: C06010",
            "MetaCyc: 2-ACETO-LACTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.14,
        "deltagerr": 0.41,
        "formula": "C5H7O4",
        "id": "cpd19047",
        "inchikey": "NMDWGEGFJUBKLB-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "(S)-2-Acetolactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.42;1:6:18.13;1:8:3.45",
        "pkb": "1:5:-4.59;1:7:-8.14",
        "smiles": "CC(=O)[C@](C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Limonene",
        "abstract_compound": null,
        "aliases": [
            "Name: Cajeputene; Dipentene; Kautschin; Limonene; dl-Limonene",
            "KEGG: C06078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.49,
        "deltagerr": 1.36,
        "formula": "C10H16",
        "id": "cpd19048",
        "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Limonene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)C1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Inositol; L-Inositol",
            "KEGG: C06151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Comphene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(1S,4R)-camphene; (-)-Camphene; (-)-Comphene; (-)-camphene",
            "KEGG: C06305",
            "MetaCyc: CPD-4921",
            "PlantCyc: CPD-4921",
            "RiceCyc: CPD-4921",
            "SorghumCyc: CPD-4921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd19050",
        "inchikey": "CRPUJAZIXJMDBK-BDAKNGLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(-)-Comphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1[C@@H]2CC[C@@H](C2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Protein]-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Protein]-L-serine",
            "KEGG: C06395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd19051",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Protein]-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.98;1:5:13.52;1:8:16.75",
        "pkb": "1:6:-8.26;1:8:-2.84;1:10:1.88",
        "smiles": "*NC(=O)[C@H](CO)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Betamethasone",
        "abstract_compound": null,
        "aliases": [
            "Name: Betamethasone",
            "KEGG: C06848"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29FO5",
        "id": "cpd19052",
        "inchikey": "UREBDLICKHMUKA-DVTGEIKXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "Betamethasone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.98;1:19:13.48;1:24:12.42;1:28:14.09",
        "pkb": "1:19:-3.39;1:24:-3.90;1:25:-5.54;1:26:-8.56;1:28:-3.33",
        "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Busulfan",
        "abstract_compound": null,
        "aliases": [
            "Name: Busulfan",
            "KEGG: C06862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14O6S2",
        "id": "cpd19053",
        "inchikey": "COVZYZSDYWQREU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Busulfan",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CS(=O)(=O)OCCCCOS(C)(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carmustine",
        "abstract_compound": null,
        "aliases": [
            "Name: BCNU; Bischloroethyl nitrosourea; Carmustine",
            "KEGG: C06873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9Cl2N3O2",
        "id": "cpd19054",
        "inchikey": "DLGOEMSEDOSKAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Carmustine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.36",
        "pkb": "1:8:-5.34",
        "smiles": "O=NN(CCCl)C(=O)NCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-2,3-Diketo 4-deoxy-epi-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-2,3-Diketo 4-deoxy-epi-inositol; DKDI",
            "KEGG: C06891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.97,
        "deltagerr": 1.02,
        "formula": "C6H8O5",
        "id": "cpd19055",
        "inchikey": "YHPMNQOQULEBNK-CJPQEGFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "D-2,3-Diketo 4-deoxy-epi-inositol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.46;1:6:13.90;1:10:15.29;1:11:8.05",
        "pkb": "1:4:-4.00;1:6:-3.68;1:8:-8.34;1:10:-3.42;1:11:-4.21",
        "smiles": "O=C1C(O)=C[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorambucil",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorambucil",
            "KEGG: C06900"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 130.4,
        "deltagerr": 2.01,
        "formula": "C14H18Cl2NO2",
        "id": "cpd19056",
        "inchikey": "JCKYGMPEJWAADB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Chlorambucil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.46",
        "pkb": "1:2:1.72",
        "smiles": "O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclophosphamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclophosphamide; Cyclophosphamide hydrate",
            "KEGG: C06933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H17Cl2N2O3P",
        "id": "cpd19057",
        "inchikey": "PWOQRKCAHTVFLB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cyclophosphamide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.70;2:3:13.48",
        "pkb": "1:1:-1.80",
        "smiles": "O.O=P1(N(CCCl)CCCl)NCCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dacarbazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dacarbazine",
            "KEGG: C06936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.35,
        "deltagerr": 6.55,
        "formula": "C6H10N6O",
        "id": "cpd19058",
        "inchikey": "NSMKJXYHSAZSJE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Dacarbazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:6.64;1:8:13.98",
        "pkb": "1:3:1.72;1:6:-2.31;1:7:-2.35;1:10:-5.15",
        "smiles": "CN(C)/N=N/c1[n-]cnc1C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Danazol",
        "abstract_compound": null,
        "aliases": [
            "Name: Danazol; danazol",
            "KEGG: C06938",
            "MetaCyc: CPD-20530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.77,
        "deltagerr": 9.07,
        "formula": "C22H27NO2",
        "id": "cpd19059",
        "inchikey": "POZRVZJJTULAOH-LHZXLZLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Danazol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:17.59",
        "pkb": "1:22:-1.67;1:23:-6.87;1:24:0.25",
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cimetidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cimetidine",
            "KEGG: C06952"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 109.09,
        "deltagerr": 6.18,
        "formula": "C10H17N6S",
        "id": "cpd19060",
        "inchikey": "AQIXAKUUQRKLND-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Cimetidine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:17.20;1:8:17.36;1:15:13.38",
        "pkb": "1:7:-6.78;1:8:-1.09;1:13:6.91",
        "smiles": "CN/C(=N\\C#N)NCCSCc1[nH+]c[nH]c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenhydramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Alledryl; Antistominum; Benadryl; Benzhydramine; Benzhydraminum; Benzhydroamina; Dihidral; Diphenhydramine; Diphenylhydramine; Probedryl; diphenhydramine; diphenylhydramine",
            "KEGG: C06960",
            "MetaCyc: CPD-10890"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 56.52,
        "deltagerr": 2.01,
        "formula": "C17H22NO",
        "id": "cpd19061",
        "inchikey": "ZZVUWRFHKOJYTH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Diphenhydramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-6.43;1:17:8.87",
        "smiles": "C[NH+](C)CCOC(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estazolam",
        "abstract_compound": null,
        "aliases": [
            "Name: Estazolam",
            "KEGG: C06981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.92,
        "deltagerr": 3.28,
        "formula": "C16H11ClN4",
        "id": "cpd19062",
        "inchikey": "CDCHDCWJMGXXRH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Estazolam",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.30",
        "pkb": "1:5:4.90;1:19:-9.87;1:20:0.78",
        "smiles": "Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etodolac",
        "abstract_compound": null,
        "aliases": [
            "Name: Etodolac",
            "KEGG: C06991"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 153.09,
        "deltagerr": 2.69,
        "formula": "C17H20NO3",
        "id": "cpd19063",
        "inchikey": "NNYBQONXHNTVIJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "Etodolac",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.73;1:10:16.18",
        "pkb": "1:4:-4.21",
        "smiles": "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)[O-])OCC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluocinonide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluocinonide",
            "KEGG: C07007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H32F2O7",
        "id": "cpd19064",
        "inchikey": "WJOHZNCJWYWUJD-IUGZLZTKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "Fluocinonide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.72;1:23:13.60;1:29:15.55",
        "pkb": "1:18:-4.11;1:20:-5.02;1:21:-6.71;1:23:-3.39;1:28:-8.81;1:35:-7.30",
        "smiles": "CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furosemide",
        "abstract_compound": null,
        "aliases": [
            "Name: Furosemide",
            "KEGG: C07017"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10ClN2O5S",
        "id": "cpd19065",
        "inchikey": "ZZUFCTLCJUWOSV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Furosemide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.96;1:9:4.25;1:15:9.83",
        "pkb": "1:6:-1.52;1:18:-2.91",
        "smiles": "NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gemfibrozil",
        "abstract_compound": null,
        "aliases": [
            "Name: Gemfibrozil",
            "KEGG: C07020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 119.78,
        "deltagerr": 1.62,
        "formula": "C15H21O3",
        "id": "cpd19066",
        "inchikey": "HEMJJKBWTPKOJG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "Gemfibrozil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.42",
        "pkb": "1:9:-4.84",
        "smiles": "Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydrochlorothiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydrochlorothiazide",
            "KEGG: C07041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8ClN3O4S2",
        "id": "cpd19067",
        "inchikey": "JZUFKLXOESDKRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Hydrochlorothiazide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.31;1:8:9.83;1:15:9.09",
        "pkb": "1:6:-2.68",
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lomustine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea; Lomustine",
            "KEGG: C07079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16ClN3O2",
        "id": "cpd19068",
        "inchikey": "GQYIWUVLTXOXAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Lomustine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:14.05",
        "pkb": "1:15:-5.35",
        "smiles": "O=NN(CCCl)C(=O)NC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenylacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylacetate; Benzeneacetic acid; Benzylformic acid; Phenylacetate; Phenylacetic acid; Phenylacetic_acid; benzeneacetic acid; phenylacetate; phenylacetic acid",
            "AraCyc: PHENYLACETATE",
            "BiGG: pac",
            "BrachyCyc: PHENYLACETATE",
            "KEGG: C07086",
            "MetaCyc: PHENYLACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 19.22,
        "deltagerr": 0.7,
        "formula": "C8H7O2",
        "id": "cpd19069",
        "inchikey": "WLJVXDMOQOGPHL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Phenylacetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.55",
        "pkb": "",
        "smiles": "O=C([O-])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melphalan",
        "abstract_compound": null,
        "aliases": [
            "Name: Melphalan",
            "KEGG: C07122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.08,
        "deltagerr": 2.02,
        "formula": "C13H18Cl2N2O2",
        "id": "cpd19070",
        "inchikey": "SGDBTWWWUNNDEQ-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Melphalan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:1.29",
        "pkb": "1:2:2.62;1:13:9.51",
        "smiles": "[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Temazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Temazepam",
            "KEGG: C07125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.99,
        "deltagerr": 2.03,
        "formula": "C16H13ClN2O2",
        "id": "cpd19071",
        "inchikey": "SEQDDYPDSLOBDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Temazepam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.68",
        "pkb": "1:5:-1.40;1:12:-4.69",
        "smiles": "CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiabendazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiabendazole; thiabendazole",
            "EcoCyc: THIABENDAZOLE",
            "KEGG: C07131",
            "MetaCyc: THIABENDAZOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.92,
        "deltagerr": 2.28,
        "formula": "C10H7N3S",
        "id": "cpd19072",
        "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "Thiabendazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:10.28",
        "pkb": "1:4:4.08;1:6:-0.22",
        "smiles": "c1ccc2[nH]c(-c3cscn3)nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiamazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-2-mercaptoimidazole; 1-methylimidazole-2-thiol; Methimazole; Thiamazole; methimazole",
            "KEGG: C07190",
            "MetaCyc: CPD-11282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2S",
        "id": "cpd19073",
        "inchikey": "PMRYVIKBURPHAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Thiamazole",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.41",
        "pkb": "",
        "smiles": "Cn1cc[nH]c1=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metronidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Metronidazole",
            "KEGG: C07203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9N3O3",
        "id": "cpd19074",
        "inchikey": "VAOCPAMSLUNLGC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Metronidazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.41",
        "pkb": "1:7:3.03;1:12:-2.62",
        "smiles": "Cc1ncc([N+](=O)[O-])n1CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrofurantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrofurantoin; nitrofurantoin",
            "KEGG: C07268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H6N4O5",
        "id": "cpd19075",
        "inchikey": "NXFQHRVNIOXGAQ-YCRREMRBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Nitrofurantoin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:13.72;1:15:8.23",
        "pkb": "1:3:-2.25;1:6:-7.83",
        "smiles": "O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procarbazine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Procarbazine hydrochloride",
            "KEGG: C07376"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 202.28,
        "deltagerr": 1.56,
        "formula": "C12H19ClN3O",
        "id": "cpd19076",
        "inchikey": "DERJYEZSLHIUKF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Procarbazine hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.03;2:1:-7.00",
        "pkb": "1:6:-1.08;1:14:2.44;1:15:5.56",
        "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrantel pamoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrantel pamoate",
            "KEGG: C07389"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -16.54,
        "deltagerr": 3.21,
        "formula": "C34H29N2O6S",
        "id": "cpd19077",
        "inchikey": "AQXXZDYPVDOQEE-MXDQRGINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pyrantel pamoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:24:2.38;2:27:2.98;2:28:12.62;2:29:13.30",
        "pkb": "1:3:-8.85;1:4:10.71;2:28:-6.32;2:29:-6.32",
        "smiles": "CN1CCC[NH+]=C1/C=C/c1cccs1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenelzine sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenelzine sulfate",
            "KEGG: C07431"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -75.53,
        "deltagerr": 2.24,
        "formula": "C8H12N2O4S",
        "id": "cpd19078",
        "inchikey": "RXBKMJIPNDOHFR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phenelzine sulfate",
        "notes": [
            "GC"
        ],
        "pka": "2:2:-3.03;2:3:1.90",
        "pkb": "1:9:4.09;1:10:5.55",
        "smiles": "NNCCc1ccccc1.O=S(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenoxybenzamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenoxybenzamine hydrochloride",
            "KEGG: C07436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.71,
        "deltagerr": 2.08,
        "formula": "C18H23Cl2NO",
        "id": "cpd19079",
        "inchikey": "VBCPVIWPDJVHAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phenoxybenzamine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:5:7.89;1:14:-7.09",
        "smiles": "CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium salicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium salicylate",
            "KEGG: C07587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.41,
        "deltagerr": 0.64,
        "formula": "C7H5NaO3",
        "id": "cpd19080",
        "inchikey": "ABBQHOQBGMUPJH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium salicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.23;1:9:2.79;2:1:3.09",
        "pkb": "1:6:-6.29",
        "smiles": "O=C([O-])c1ccccc1O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium stibogluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: Antimony sodium gluconate; Sodium stibogluconate",
            "KEGG: C07638"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H39Na3O26Sb2",
        "id": "cpd19081",
        "inchikey": "CNSTYXABTOCMFI-BWLWYQTMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium stibogluconate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.21;1:8:12.73;1:12:13.19;1:18:18.21;1:23:13.58;1:24:14.04;1:27:2.24;1:28:2.91;5:1:15.70;6:1:15.70;7:1:15.70;8:1:15.70;9:1:15.70;10:1:15.70;11:1:15.70;12:1:15.70;13:1:15.70",
        "pkb": "1:8:-3.68;1:12:-3.50;1:23:-3.50;1:24:-3.68;5:1:-1.80;6:1:-1.80;7:1:-1.80;8:1:-1.80;9:1:-1.80;10:1:-1.80;11:1:-1.80;12:1:-1.80;13:1:-1.80",
        "smiles": "O.O.O.O.O.O.O.O.O.O=C([O-])[C@@H]1O[Sb](=O)(O[Sb]2(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@H]([C@H](O)CO)[C@@H]1O.[NaH].[NaH].[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5'-Triiodo-L-thyronine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5'-Triiodo-L-thyronine; 3,3',5'-Triiodothyronine; 3,3',5'-triiodo-L-thyronine; 4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine; O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine; Reverse triiodothyronine; rT3; reverse triiodothyronine; triiodothyronine, reverse",
            "KEGG: C07639",
            "MetaCyc: CPD-10813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.97,
        "deltagerr": 3.16,
        "formula": "C15H12I3NO4",
        "id": "cpd19082",
        "inchikey": "HZCBWYNLGPIQRK-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 651.0,
        "name": "3,3',5'-Triiodo-L-thyronine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:7.44;1:22:0.72",
        "pkb": "1:2:-3.77;1:19:-6.92;1:21:9.45",
        "smiles": "[NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benazepril hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Benazepril hydrochloride",
            "KEGG: C07701"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 180.19,
        "deltagerr": 1.78,
        "formula": "C24H27ClN2O5",
        "id": "cpd19083",
        "inchikey": "VPSRQEHTHIMDQM-FKLPMGAJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Benazepril hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.01;1:14:3.53;2:1:-7.00",
        "pkb": "1:16:-5.34;1:17:5.36;1:23:-7.46",
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorpheniramine maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorpheniramine maleate",
            "KEGG: C07780"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.18,
        "deltagerr": 2.2,
        "formula": "C20H22ClN2O4",
        "id": "cpd19084",
        "inchikey": "DBAKFASWICGISY-BTJKTKAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorpheniramine maleate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:3:2.85;2:7:5.72",
        "pkb": "1:13:3.57;1:17:9.47",
        "smiles": "C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexchlorpheniramine maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexchlorpheniramine maleate; d-Chlorpheniramine maleate",
            "KEGG: C07783"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.18,
        "deltagerr": 2.2,
        "formula": "C20H22ClN2O4",
        "id": "cpd19085",
        "inchikey": "DBAKFASWICGISY-DASCVMRKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dexchlorpheniramine maleate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:3:2.85;2:7:5.72",
        "pkb": "1:13:3.57;1:17:9.47",
        "smiles": "C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C([O-])/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenhydramine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenhydramine hydrochloride",
            "KEGG: C07784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.52,
        "deltagerr": 2.01,
        "formula": "C17H22ClNO",
        "id": "cpd19086",
        "inchikey": "PCHPORCSPXIHLZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Diphenhydramine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00",
        "pkb": "2:4:-6.43;2:17:8.87",
        "smiles": "C[NH+](C)CCOC(c1ccccc1)c1ccccc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ketamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Ketamine hydrochloride",
            "KEGG: C07843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 170.11,
        "deltagerr": 2.12,
        "formula": "C13H17Cl2NO",
        "id": "cpd19087",
        "inchikey": "VCMGMSHEPQENPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ketamine hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.77;2:1:-7.00",
        "pkb": "1:5:7.16;1:9:-8.01",
        "smiles": "C[NH2+]C1(c2ccccc2Cl)CCCCC1=O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procaine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Procaine hydrochloride",
            "KEGG: C07894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.51,
        "deltagerr": 1.61,
        "formula": "C13H21ClN2O2",
        "id": "cpd19088",
        "inchikey": "HCBIBCJNVBAKAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Procaine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:6:-8.62;1:12:2.70;1:13:8.96",
        "smiles": "CC[NH+](CC)CCOC(=O)c1ccc(N)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levamisole hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Levamisole hydrochloride",
            "KEGG: C07906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.17,
        "deltagerr": 2.19,
        "formula": "C11H13ClN2S",
        "id": "cpd19089",
        "inchikey": "LAZPBGZRMVRFKY-HNCPQSOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Levamisole hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:-7.00",
        "pkb": "2:3:6.98",
        "smiles": "[Cl-].c1ccc([C@H]2CN3CCSC3=[NH+]2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorhexidine gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorhexidine gluconate; Hibitane gluconate",
            "KEGG: C08038"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -370.68,
        "deltagerr": 7.89,
        "formula": "C34H56Cl2N10O14",
        "id": "cpd19090",
        "inchikey": "YZIYKJHYYHPJIB-UUPCJSQJSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorhexidine gluconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:4:12.59;2:6:14.22;2:8:15.87;2:10:13.36;2:11:15.09;2:12:3.39;3:4:12.59;3:6:14.22;3:8:15.87;3:10:13.36;3:11:15.09;3:12:3.39",
        "pkb": "1:9:8.22;1:13:-4.51;1:14:10.52;1:21:-5.33;1:24:9.92;1:27:7.63;2:4:-3.65;2:6:-3.72;2:8:-3.52;2:10:-4.25;2:11:-2.97;3:4:-3.65;3:6:-3.72;3:8:-3.52;3:10:-4.25;3:11:-2.97",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cefazolin sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cefazolin sodium; Cefazolin sodium salt",
            "KEGG: C08098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.82,
        "deltagerr": 4.04,
        "formula": "C14H13N8NaO4S3",
        "id": "cpd19091",
        "inchikey": "FLKYBGKDCCEQQM-WYUVZMMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cefazolin sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.70;1:9:10.87;1:17:2.84;2:1:3.09",
        "pkb": "1:21:-9.73;1:22:0.26;1:27:-1.09;1:29:-5.79",
        "smiles": "Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium gluconate",
            "KEGG: C08133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C12H22CaO14",
        "id": "cpd19092",
        "inchikey": "NEEHYRZPVYRGPP-IYEMJOQQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.59;1:6:14.22;1:8:15.87;1:10:13.36;1:11:15.09;1:13:3.39;2:1:3.09;3:4:12.59;3:6:14.22;3:8:15.87;3:10:13.36;3:11:15.09;3:13:3.39",
        "pkb": "1:4:-3.65;1:6:-3.72;1:8:-3.52;1:10:-4.25;1:11:-2.97;3:4:-3.65;3:6:-3.72;3:8:-3.52;3:10:-4.25;3:11:-2.97",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clomiphene citrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Clomifene citrate; Clomiphene citrate",
            "KEGG: C08161"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -80.78,
        "deltagerr": 6.68,
        "formula": "C32H34ClNO8",
        "id": "cpd19093",
        "inchikey": "PYTMYKVIJXPNBD-OQKDUQJOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Clomiphene citrate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.92;1:8:3.05;1:10:4.67;1:12:5.39",
        "pkb": "1:5:-4.19;2:15:-7.17;2:18:9.31",
        "smiles": "CC[NH+](CC)CCOc1ccc(/C(=C(\\Cl)c2ccccc2)c2ccccc2)cc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexamethasone sodium phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexamethasone sodium phosphate",
            "KEGG: C08175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28FNa2O8P",
        "id": "cpd19094",
        "inchikey": "PLCQGRYPOISRTQ-FCJDYXGNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dexamethasone sodium phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:17.98;1:16:12.44;1:21:13.67;1:22:16.24;1:31:1.18;1:32:6.21;2:1:3.09;3:1:3.09",
        "pkb": "1:16:-3.91;1:21:-3.39;1:23:-8.59;1:29:-5.54",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neostigmine methylsulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Neostigmine methylsulfate",
            "KEGG: C08200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.56,
        "deltagerr": 3.06,
        "formula": "C13H22N2O6S",
        "id": "cpd19095",
        "inchikey": "OSZNNLWOYWAHSS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Neostigmine methylsulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:4:-2.37",
        "pkb": "",
        "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bethanechol chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Bethanechol chloride",
            "KEGG: C08202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.06,
        "deltagerr": 2.09,
        "formula": "C7H17ClN2O2",
        "id": "cpd19096",
        "inchikey": "XXRMYXBSBOVVBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bethanechol chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.34;2:1:-7.00",
        "pkb": "",
        "smiles": "CC(C[N+](C)(C)C)OC(N)=O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrahydrofolyl-[Glu](2)",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-H4PteGlu2; H4PteGlu2; THF-L-glutamate; Tetrahydrofolyl-[Glu](2); Tetrahydropteroyldiglutamate; tetrahydrofolate glutamate; tetrahydropteroyl di-L-glutamate",
            "AraCyc: CPD-5725",
            "BrachyCyc: CPD-5725",
            "ChlamyCyc: CPD-5725",
            "KEGG: C09332",
            "MetaCyc: CPD-17108"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -220.95,
        "deltagerr": 3.38,
        "formula": "C24H27N8O9",
        "id": "cpd19097",
        "inchikey": "ZAOGJXDWOQXFBW-KKUMJFAQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "Tetrahydrofolyl-[Glu](2)",
        "notes": [
            "GC"
        ],
        "pka": "1:8:7.82;1:13:17.62;1:28:3.81;1:31:13.93;1:37:2.64;1:40:4.38",
        "pkb": "1:6:0.73;1:13:-3.23;1:14:3.27",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C09804",
        "abstract_compound": null,
        "aliases": [
            "Name: C09804; cis-trans-Iridodial lactol; cis-trans-Nepetalactol",
            "KEGG: C09804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.0,
        "deltagerr": 1.99,
        "formula": "C10H16O2",
        "id": "cpd19098",
        "inchikey": "OJGPEAXUHQRLNC-JZKKDOLYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "C09804",
        "notes": [
            "GC"
        ],
        "pka": "1:1:12.10",
        "pkb": "1:1:-4.07;1:8:-4.88",
        "smiles": "CC1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Pinene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Pinene",
            "KEGG: C09880",
            "iRS1563: M_C09880_c",
            "iRS1597: C09880_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd19099",
        "inchikey": "GRWFGVWFFZKLTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "alpha-Pinene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC2CC1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Pinene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Pinene; beta-pinene",
            "KEGG: C09882",
            "MetaCyc: CPD-3221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd19100",
        "inchikey": "WTARULDDTDQWMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "beta-Pinene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC2CC1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C10528",
        "abstract_compound": null,
        "aliases": [
            "Name: C10528",
            "KEGG: C10528"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -378.75,
        "deltagerr": 1.24,
        "formula": "C12H13NO9P",
        "id": "cpd19101",
        "inchikey": "ROPHCNATZCNDSR-NVIAFKCQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "C10528",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.94;1:14:8.07;1:16:14.82;1:18:13.34;1:21:1.48;1:22:6.49",
        "pkb": "1:3:-4.41;1:14:-5.99;1:16:-3.73;1:18:-3.56",
        "smiles": "O=C([O-])c1ccccc1N/C=C(\\O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C10906",
        "abstract_compound": null,
        "aliases": [
            "Name: C10906; FRU; keto-D-fructose",
            "AraCyc: FRU",
            "BrachyCyc: FRU",
            "ChlamyCyc: FRU",
            "KEGG: C10906",
            "MetaCyc: CPD-15382; FRU"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.42,
        "deltagerr": 0.82,
        "formula": "C6H12O6",
        "id": "cpd19102",
        "inchikey": "BJHIKXHVCXFQLS-UYFOZJQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd27040",
        "mass": 180.0,
        "name": "C10906",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.94;1:9:12.16;1:10:14.72;1:11:13.26;1:12:15.79",
        "pkb": "1:7:-3.33;1:8:-8.53;1:9:-3.99;1:10:-3.68;1:11:-3.52;1:12:-2.97",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Abscisic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-ABA; (-)-Abscisic acid",
            "KEGG: C11060"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 87.88,
        "deltagerr": 2.03,
        "formula": "C15H19O4",
        "id": "cpd19103",
        "inchikey": "JLIDBLDQVAYHNE-QHFMCZIYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "(-)-Abscisic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.50;1:18:13.40",
        "pkb": "1:13:-5.84;1:18:-3.50",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fipronil",
        "abstract_compound": null,
        "aliases": [
            "Name: Fipronil",
            "KEGG: C11099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H4Cl2F6N4OS",
        "id": "cpd19104",
        "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Fipronil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:0.18;1:18:-6.99",
        "smiles": "N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Anabasine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Anabasine",
            "KEGG: C11357"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 191.35,
        "deltagerr": 2.25,
        "formula": "C10H15N2",
        "id": "cpd19105",
        "inchikey": "MTXSIJUGVMTTMU-JTQLQIEISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "(-)-Anabasine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:3.13;1:8:9.00",
        "smiles": "c1cncc([C@@H]2CCCC[NH2+]2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Hygrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Hygrine",
            "KEGG: C11359"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.1,
        "deltagerr": 2.01,
        "formula": "C8H16NO",
        "id": "cpd19106",
        "inchikey": "ADKXZIOQKHHDNQ-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "(-)-Hygrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.83",
        "pkb": "1:3:9.27;1:10:-7.91",
        "smiles": "CC(=O)C[C@@H]1CCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(S)-Carvone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(S)-Carvone; (+)-(S)-carvone; (+)-Carvone; (+)-carvone; (4S)-carvone; (5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one; (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one; (S)-(+)-p-mentha-6,8-dien-2-one; (S)-carvone; Carvol; Carvone; S-(+)-carvone; d-carvone",
            "KEGG: C11383",
            "MetaCyc: CPD-10037",
            "PlantCyc: CPD-10037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.7,
        "deltagerr": 1.53,
        "formula": "C10H14O",
        "id": "cpd19107",
        "inchikey": "ULDHMXUKGWMISQ-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(+)-(S)-Carvone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.66",
        "smiles": "C=C(C)[C@H]1CC=C(C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Linalool",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Linalool; (-)-linalool; (3R)-Linalool; (3R)-linalool; (R)-(-)-Linalool; (R)-(-)-linalool",
            "AraCyc: CPD-8996",
            "BrachyCyc: CPD-8996",
            "CornCyc: CPD-8996",
            "KEGG: C11388",
            "MetaCyc: CPD-8996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.22,
        "deltagerr": 0.92,
        "formula": "C10H18O",
        "id": "cpd19108",
        "inchikey": "CDOSHBSSFJOMGT-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(-)-Linalool",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.46",
        "pkb": "1:11:-1.29",
        "smiles": "C=C[C@](C)(O)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C11476",
        "abstract_compound": null,
        "aliases": [
            "Name: C11476; L-xylose; aldehydo-L-xylose; linear L-xylose",
            "BrachyCyc: L-XYLOSE",
            "EcoCyc: L-XYLOSE",
            "KEGG: C11476",
            "MetaCyc: CPD-15378; L-XYLOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.58,
        "deltagerr": 0.24,
        "formula": "C5H10O5",
        "id": "cpd19109",
        "inchikey": "PYMYPHUHKUWMLA-WISUUJSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "C11476",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.79;1:7:13.42;1:8:14.67;1:9:12.34",
        "pkb": "1:1:-2.97;1:7:-3.52;1:8:-3.68;1:9:-3.89;1:10:-7.63",
        "smiles": "O=C[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cromakalim",
        "abstract_compound": null,
        "aliases": [
            "Name: Cromakalim",
            "KEGG: C11819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.53,
        "deltagerr": 5.32,
        "formula": "C16H18N2O3",
        "id": "cpd19110",
        "inchikey": "TVZCRIROJQEVOT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Cromakalim",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.26",
        "pkb": "1:1:-4.91;1:10:-1.37;1:21:-3.56",
        "smiles": "CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Copalyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Copalyl diphosphate; (+)-copalyl diphosphate; Copalyl diphosphate; Labdadienyl diphosphate; labdadienyl diphosphate",
            "KEGG: C11901",
            "MetaCyc: CPD-4750",
            "PlantCyc: CPD-4750"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -377.65,
        "deltagerr": 4.09,
        "formula": "C20H34O7P2",
        "id": "cpd19111",
        "inchikey": "JCAIWDXKLCEQEO-ATPOGHATSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Copalyl diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium pantothenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium pantothenate; calcium pantothenate",
            "EcoCyc: CPD0-2443",
            "KEGG: C12276",
            "MetaCyc: CPD0-2443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.78,
        "deltagerr": 1.07,
        "formula": "C18H32CaN2O10",
        "id": "cpd19112",
        "inchikey": "FAPWYRCQGJNNSJ-UBKPKTQASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium pantothenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.69;1:8:15.92;1:10:15.05;1:14:4.35;2:1:3.09;3:4:12.69;3:8:15.92;3:10:15.05;3:14:4.35",
        "pkb": "1:4:-3.81;1:9:-5.78;1:10:-2.79;3:4:-3.81;3:9:-5.78;3:10:-2.79",
        "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saccharin",
        "abstract_compound": null,
        "aliases": [
            "Name: Saccharin; Sweeta; benzosulfimide; saccharimide; saccharin; saccharine; saccharinol; saccharinose",
            "KEGG: C12283",
            "MetaCyc: CPD-5581"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO3S",
        "id": "cpd19113",
        "inchikey": "CVHZOJJKTDOEJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Saccharin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:2.84",
        "pkb": "",
        "smiles": "O=C1[N-]S(=O)(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Premithramycin A3",
        "abstract_compound": null,
        "aliases": [
            "Name: Premithramycin A3; premithramycin A3",
            "KEGG: C12387",
            "MetaCyc: CPD-14349"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -493.47,
        "deltagerr": 6.15,
        "formula": "C41H51O18",
        "id": "cpd19114",
        "inchikey": "CPBYUTXQMSKGLY-JUEXJKKASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "Premithramycin A3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.65;1:10:14.73;1:20:13.60;1:29:13.14;1:30:2.35;1:51:9.07;1:52:7.84;1:56:10.36",
        "pkb": "1:9:-3.64;1:10:-3.32;1:20:-3.58;1:29:-3.58;1:30:-8.33;1:51:-6.22;1:52:-5.80;1:56:-6.07",
        "smiles": "CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)c(C)c(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium sulfate; Magnesium sulfate heptahydrate; magnesium sulfate",
            "EcoCyc: CPD0-2390",
            "KEGG: C12505",
            "MetaCyc: CPD0-2390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "H14MgO11S",
        "id": "cpd19115",
        "inchikey": "WRUGWIBCXHJTDG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Magnesium sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:1:3.09;3:1:15.70;4:1:15.70;5:1:15.70;6:1:15.70;7:1:15.70;8:1:15.70;9:1:15.70",
        "pkb": "3:1:-1.80;4:1:-1.80;5:1:-1.80;6:1:-1.80;7:1:-1.80;8:1:-1.80;9:1:-1.80",
        "smiles": "O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tranexamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Tranexamic acid",
            "KEGG: C12535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.57,
        "deltagerr": 1.71,
        "formula": "C8H15NO2",
        "id": "cpd19116",
        "inchikey": "GYDJEQRTZSCIOI-LJGSYFOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "Tranexamic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.56",
        "pkb": "1:11:10.22",
        "smiles": "[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl benzoate; benzoic acid benzyl ester; benzylbenzoate",
            "AraCyc: CPD-6443",
            "CornCyc: CPD-6443",
            "KEGG: C12537",
            "MaizeCyc: CPD-6443",
            "MetaCyc: CPD-6443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.63,
        "deltagerr": 1.29,
        "formula": "C14H12O2",
        "id": "cpd19117",
        "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Benzyl benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-6.90",
        "smiles": "O=C(OCc1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ammonium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonium chloride; NH4Cl; ammonium chloride",
            "AraCyc: NH4CL",
            "EcoCyc: NH4CL",
            "KEGG: C12538",
            "MetaCyc: NH4CL",
            "PlantCyc: NH4CL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H4ClN",
        "id": "cpd19118",
        "inchikey": "NLXLAEXVIDQMFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ammonium chloride",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:1:8.86",
        "smiles": "[Cl-].[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzethonium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzethonium chloride",
            "KEGG: C12539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.63,
        "deltagerr": 2.85,
        "formula": "C27H42ClNO2",
        "id": "cpd19119",
        "inchikey": "UREZNYTWGJKWBI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Benzethonium chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:17.31;2:1:-7.00",
        "pkb": "1:8:-4.97;1:11:-4.10",
        "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinc oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinc oxide",
            "KEGG: C12570"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2OZn",
        "id": "cpd19120",
        "inchikey": "ZQCBNXKMJXYCKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Zinc oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[Zn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trilostane",
        "abstract_compound": null,
        "aliases": [
            "Name: Trilostane; trilostane",
            "KEGG: C12580",
            "MetaCyc: CPD-13682"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26NO3",
        "id": "cpd19121",
        "inchikey": "KVJXBPDAXMEYOA-CXANFOAXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Trilostane",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.38;1:22:5.23",
        "pkb": "1:16:-0.88;1:21:-4.28;1:22:-7.07",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C([O-])=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difluprednate",
        "abstract_compound": null,
        "aliases": [
            "Name: Difluprednate",
            "KEGG: C12695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H34F2O7",
        "id": "cpd19122",
        "inchikey": "WYQPLTPSGFELIB-JTQPXKBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "Difluprednate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.67;1:20:13.60;1:25:14.74",
        "pkb": "1:11:-8.72;1:17:-7.49;1:20:-3.39;1:27:-7.02;1:33:-6.54",
        "smiles": "CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlormadinone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlormadinone acetate",
            "KEGG: C12729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.56,
        "deltagerr": 6.84,
        "formula": "C23H29ClO4",
        "id": "cpd19123",
        "inchikey": "QMBJSIBWORFWQT-DFXBJWIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Chlormadinone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.83",
        "pkb": "1:12:-8.07;1:16:-7.00;1:28:-5.50",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinoprost tromethamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinoprost tromethamine",
            "KEGG: C12786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.36,
        "deltagerr": 2.06,
        "formula": "C24H45NO8",
        "id": "cpd19124",
        "inchikey": "IYGXEHDCSOYNKY-RZHHZEQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dinoprost tromethamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.22;1:10:14.51;1:16:17.68;1:23:4.36;2:6:14.16;2:7:14.74;2:8:15.31",
        "pkb": "1:8:-2.87;1:10:-2.89;1:16:-1.63;2:5:8.95;2:6:-2.96;2:7:-2.96;2:8:-2.96",
        "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-].[NH3+]C(CO)(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prifinium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Prifinium bromide",
            "KEGG: C12814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28BrN",
        "id": "cpd19125",
        "inchikey": "UCGJZJXOPSNTGZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Prifinium bromide",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-8.00",
        "pkb": "",
        "smiles": "CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proscillaridin",
        "abstract_compound": null,
        "aliases": [
            "Name: Proscillaridin",
            "KEGG: C12816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -199.03,
        "deltagerr": 9.78,
        "formula": "C30H42O8",
        "id": "cpd19126",
        "inchikey": "MYEJFUXQJGHEQK-ALRJYLEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "Proscillaridin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:12.22;1:37:14.76;1:38:13.27",
        "pkb": "1:21:-4.94;1:27:-6.92;1:28:0.30;1:30:-4.08;1:36:-3.95;1:37:-3.68;1:38:-3.61",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperazine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperazine phosphate",
            "KEGG: C12839"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 118.83,
        "deltagerr": 2.02,
        "formula": "C4H14N2O5P",
        "id": "cpd19127",
        "inchikey": "PMGABIJVFLPSLS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Piperazine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:15.70;3:2:12.90;3:3:1.80;3:4:6.95",
        "pkb": "1:3:9.56;1:6:5.18;2:1:-1.80",
        "smiles": "C1C[NH2+]CCN1.O.O=P([O-])([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiopronin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tiopronin",
            "KEGG: C12876"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.28,
        "deltagerr": 0.83,
        "formula": "C5H8NO3S",
        "id": "cpd19128",
        "inchikey": "YTGJWQPHMWSCST-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Tiopronin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.93;1:7:3.86;1:8:9.35",
        "pkb": "1:9:-4.16",
        "smiles": "CC(S)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium glycerophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium beta-glycerophosphate; Calcium glycerophosphate",
            "KEGG: C12935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -248.97,
        "deltagerr": 0.33,
        "formula": "C3H7CaO6P",
        "id": "cpd19129",
        "inchikey": "UHHRFSOMMCWGSO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium glycerophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.32;1:5:15.02;1:8:1.13;1:10:6.17;2:1:3.09",
        "pkb": "1:1:-2.99;1:5:-2.99",
        "smiles": "O=P([O-])([O-])OC(CO)CO.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dexamethazone metasulfobenzoate sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Dexamethasone metasulfobenzoate sodium; Dexamethazone metasulfobenzoate sodium",
            "KEGG: C12961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H32FNaO9S",
        "id": "cpd19130",
        "inchikey": "RPBJOYICBFNIMN-RDWMNNCQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dexamethazone metasulfobenzoate sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:3.09;2:7:17.98;2:19:13.67;2:23:12.44;2:27:16.20;2:40:-2.52",
        "pkb": "2:19:-3.39;2:23:-3.90;2:24:-5.53;2:26:-8.63;2:31:-6.93",
        "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bronopol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bronopol",
            "KEGG: C13034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6BrNO4",
        "id": "cpd19131",
        "inchikey": "LVDKZNITIUWNER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Bronopol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:12.55;1:8:13.27",
        "pkb": "1:1:-3.74;1:8:-3.74",
        "smiles": "O=[N+]([O-])C(Br)(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Tocopherol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tocopherol acetate; alpha-Tocopherol acetate",
            "KEGG: C13202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 450.18,
        "deltagerr": 2.99,
        "formula": "C31H52O3",
        "id": "cpd19132",
        "inchikey": "ZAKOWWREFLAJOT-CEFNRUSXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "alpha-Tocopherol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.86;1:34:-7.17",
        "smiles": "CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulpyrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dipyrone; Dipyrone monohydrate; Sulpyrine",
            "KEGG: C13229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.43,
        "deltagerr": 2.21,
        "formula": "C13H18N3NaO5S",
        "id": "cpd19133",
        "inchikey": "UNZIDPIPYUMVPA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulpyrine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70;3:17:19.31;3:19:-1.42",
        "pkb": "2:1:-1.80;3:8:-0.52;3:13:-4.97;3:14:-6.44",
        "smiles": "Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antipyrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Antipyrine; Phenazone",
            "KEGG: C13244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.71,
        "deltagerr": 1.63,
        "formula": "C11H12N2O",
        "id": "cpd19134",
        "inchikey": "VEQOALNAAJBPNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Antipyrine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:0.49;1:14:-9.16",
        "smiles": "Cc1cc(=O)n(-c2ccccc2)n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium citrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium citrate",
            "KEGG: C13249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.47,
        "deltagerr": 0.49,
        "formula": "C6H9Na3O9",
        "id": "cpd19135",
        "inchikey": "NLJMYIDDQXHKNR-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.92;1:8:3.05;1:10:4.67;1:12:5.39;2:1:3.09;3:1:3.09;4:1:3.09;5:1:15.70;6:1:15.70",
        "pkb": "1:5:-4.19;5:1:-1.80;6:1:-1.80",
        "smiles": "O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plaunotol",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-Hydroxygeranylgeraniol; 18-hydroxygeranylgeraniol; Plaunotol; plaunotol",
            "KEGG: C13273",
            "MetaCyc: CPD-11423",
            "PlantCyc: CPD-11423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 353.39,
        "deltagerr": 2.14,
        "formula": "C20H34O2",
        "id": "cpd19136",
        "inchikey": "SUWYPNNPLSRNPS-UNTSEYQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Plaunotol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.33;1:22:16.95",
        "pkb": "1:17:-2.22;1:22:-1.95",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buserelin acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Buserelin acetate",
            "KEGG: C13301"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -196.73,
        "deltagerr": 9.75,
        "formula": "C62H91N16O15",
        "id": "cpd19137",
        "inchikey": "PYMDEDHDQYLBRT-DRIHCAFSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Buserelin acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:4.54;2:20:11.51;2:26:12.18;2:43:9.49;2:57:12.59;2:77:10.97",
        "pkb": "2:43:-5.96;2:66:6.74;2:86:-1.00;2:89:11.85",
        "smiles": "CC(=O)[O-].CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pitavastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate; Pitavastatin",
            "KEGG: C13334"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 146.67,
        "deltagerr": 2.28,
        "formula": "C25H23FNO4",
        "id": "cpd19138",
        "inchikey": "VGYFMXBACGZSIL-MCBHFWOFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Pitavastatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:14.65;1:26:15.44;1:28:4.13",
        "pkb": "1:7:4.86;1:25:-2.89;1:26:-2.84",
        "smiles": "O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl icosapentate",
        "abstract_compound": null,
        "aliases": [
            "Name: Eicosapentaenoic acid, ethyl ester; Ethyl icosapentate",
            "KEGG: C13364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.98,
        "deltagerr": 2.59,
        "formula": "C22H34O2",
        "id": "cpd19139",
        "inchikey": "SSQPWTVBQMWLSZ-LRKAYDMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Ethyl icosapentate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.03",
        "smiles": "CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iodoform",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodoform",
            "KEGG: C13383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHI3",
        "id": "cpd19140",
        "inchikey": "OKJPEAGHQZHRQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Iodoform",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "IC(I)I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Titanium dioxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Titania; Titanium dioxide",
            "KEGG: C13409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2Ti",
        "id": "cpd19141",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Titanium dioxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Transfluthrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,3,5,6-Tetrafluorophenyl)methyl(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate; Transfluthrin",
            "KEGG: C13410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.47,
        "deltagerr": 4.73,
        "formula": "C15H12Cl2F4O2",
        "id": "cpd19142",
        "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Transfluthrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:-7.10",
        "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-beta-Estradiol 3-benzoate; Estradiol benzoate",
            "KEGG: C13444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.29,
        "deltagerr": 4.51,
        "formula": "C25H28O3",
        "id": "cpd19143",
        "inchikey": "UYIFTLBWAOGQBI-BZDYCCQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Estradiol benzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.38",
        "pkb": "1:21:-7.02;1:27:-0.88",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tannic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Tannic acid",
            "KEGG: C13452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1440.18,
        "deltagerr": 14.15,
        "formula": "C76H52O46",
        "id": "cpd19144",
        "inchikey": "LRBQNJMCXXYXIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1700.0,
        "name": "Tannic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.28;1:46:7.61;1:50:9.86;1:63:10.25;1:73:8.06;1:92:8.95;1:96:8.46;1:121:9.56",
        "pkb": "1:27:-4.77;1:46:-6.71;1:50:-4.77;1:63:-4.77;1:73:-6.71;1:92:-4.77;1:96:-6.71;1:121:-4.77",
        "smiles": "O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metofluthrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Metofluthrin",
            "KEGG: C13487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.31,
        "deltagerr": 4.78,
        "formula": "C18H20F4O3",
        "id": "cpd19145",
        "inchikey": "KVIZNNVXXNFLMU-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Metofluthrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.10;1:22:-4.13",
        "smiles": "C/C=C/C1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mosapride citrate hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: AS 4370; Mosapride citrate hydrate",
            "KEGG: C13494"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 197.46,
        "deltagerr": 2.7,
        "formula": "C27H34ClFN3O12",
        "id": "cpd19146",
        "inchikey": "KVKIQHMTGSGTFO-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mosapride citrate hydrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.92;1:8:3.05;1:10:4.67;1:12:5.39;2:8:14.46;2:20:18.77;3:1:15.70;4:1:15.70",
        "pkb": "1:5:-4.19;2:11:-8.57;2:14:5.98;2:16:-6.72;2:20:1.62;2:21:-2.19;3:1:-1.80;4:1:-1.80",
        "smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium nitrate",
            "KEGG: C13557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "KNO3",
        "id": "cpd19147",
        "inchikey": "FGIUAXJPYTZDNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Potassium nitrate",
        "notes": [
            "GC"
        ],
        "pka": "2:1:3.09",
        "pkb": "1:1:-9.94",
        "smiles": "O=[N+]([O-])[O-].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: NaCl; Sodium chloride; sodium chloride",
            "AraCyc: NACL",
            "CornCyc: NACL",
            "EcoCyc: NACL",
            "KEGG: C13563",
            "MetaCyc: NACL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "ClNa",
        "id": "cpd19148",
        "inchikey": "FAPWRFPIFSIZLT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arsenous oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsenic trioxide; Arsenite; Arsenous oxide; As(OH)3; CPD0-2040; H3AsO3; TRIHYDROXYARSENITE(III); Trisoxylatoarsine; arsenic (III) oxide; arsenic (III) trioxide; arsenic oxide; arsenic sesquioxide; arsenic trioxide; arsenicum album; arsenious oxide; arsenite; arsenolite; arsenous acid; arsenous acid anhydride; arsenous anhydride; arsenous oxide; arsenous oxide anhydride; arsenous trioxide; arsodent; claudelite; clauditite; crude arsenic; diarsenic oxide; diarsenic trioxide; diarsonic trioxide; white arsenic",
            "AraCyc: CPD-763",
            "BiGG: aso3",
            "BrachyCyc: CPD-763",
            "KEGG: C06697; C13619",
            "MetaCyc: CPD-763; CPD0-2040"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2AsO3",
        "id": "cpd19149",
        "inchikey": "AQLMHYSWFMLWBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd04098;cpd26385",
        "mass": 10000000.0,
        "name": "Arsenous oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.50;1:3:11.32;1:4:6.84",
        "pkb": "1:2:-6.16;1:3:-6.16;1:4:-6.16",
        "smiles": "[O-][As](O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyphenacyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4'-dihydroxyacetophenone; 2,4'-Dihydroxyacetophenone; 2,4'-dihydroxyacetophenone; 4-Hydroxyphenacyl alcohol; Resacetophenone; resacetophenone",
            "AlgaGEM: S_4_45_Hydroxyphenacyl_32_alcohol_c",
            "KEGG: C13635",
            "MetaCyc: CPD-242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.78,
        "deltagerr": 0.67,
        "formula": "C8H8O3",
        "id": "cpd19150",
        "inchikey": "KLAKIAVEMQMVBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-Hydroxyphenacyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.69;1:10:13.88",
        "pkb": "1:7:-6.94;1:10:-3.31;1:11:-7.90",
        "smiles": "O=C(CO)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyphenyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphenyl acetate",
            "KEGG: C13636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.67,
        "deltagerr": 0.78,
        "formula": "C8H8O3",
        "id": "cpd19151",
        "inchikey": "HBMCQTHGYMTCOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-Hydroxyphenyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.49",
        "pkb": "1:7:-5.92;1:10:-7.14",
        "smiles": "CC(=O)Oc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dl-Methylephedrine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: dl-Methylephedrine hydrochloride",
            "KEGG: C13639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.81,
        "deltagerr": 1.48,
        "formula": "C11H18ClNO",
        "id": "cpd19152",
        "inchikey": "NTCYWJCEOILKNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "dl-Methylephedrine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.88;2:1:-7.00",
        "pkb": "1:9:8.86;1:12:-3.29",
        "smiles": "CC(C(O)c1ccccc1)[NH+](C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperazine citrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperazine citrate",
            "KEGG: C13660"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -230.47,
        "deltagerr": 0.49,
        "formula": "C24H43N6O14",
        "id": "cpd19153",
        "inchikey": "JDDHUROHDHPVIO-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Piperazine citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:4.67;2:7:13.92;2:10:3.05;2:13:5.39;5:1:4.67;5:7:13.92;5:10:3.05;5:13:5.39",
        "pkb": "1:3:9.56;1:6:5.18;2:7:-4.19;3:3:9.56;3:6:5.18;4:3:9.56;4:6:5.18;5:7:-4.19",
        "smiles": "C1C[NH2+]CCN1.C1C[NH2+]CCN1.C1C[NH2+]CCN1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clofibric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Clofibric acid",
            "KEGG: C13700"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 2.75,
        "deltagerr": 1.4,
        "formula": "C10H10ClO3",
        "id": "cpd19154",
        "inchikey": "TXCGAZHTZHNUAI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Clofibric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.37",
        "pkb": "1:7:-4.92",
        "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iron dextran",
        "abstract_compound": null,
        "aliases": [
            "Name: Iron dextran; Iron dextran complex",
            "KEGG: C13774"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19155",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Iron dextran",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperazine adipate",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperazine adipate",
            "KEGG: C13811"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.07,
        "deltagerr": 0.41,
        "formula": "C10H19N2O4",
        "id": "cpd19156",
        "inchikey": "BVEGEKOBSPXUJS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Piperazine adipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:3.92;2:10:4.70",
        "pkb": "1:3:9.56;1:4:5.18",
        "smiles": "C1C[NH2+]CCN1.O=C([O-])CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vincristine sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Vincristine sulfate",
            "KEGG: C13974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.35,
        "deltagerr": 6.06,
        "formula": "C46H58N4O14S",
        "id": "cpd19157",
        "inchikey": "AQTQHPDCURKLKT-JKDPCDLQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Vincristine sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:18:10.85;2:38:16.32;2:57:14.41",
        "pkb": "2:7:8.02;2:18:-4.62;2:30:-5.28;2:35:-7.06;2:51:8.66;2:57:-3.06;2:60:-2.87",
        "smiles": "CC[C@]1(O)C[C@H]2C[N@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1.O=S(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium iodide",
            "KEGG: C14042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "INa",
        "id": "cpd19158",
        "inchikey": "FVAUCKIRQBBSSJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium iodide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-9.00",
        "pkb": "",
        "smiles": "[I-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycyrrhizinate dipotassium",
        "abstract_compound": null,
        "aliases": [
            "Name: Dipotassium (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-D-gucopyranuronosyl-alpha-D-glucopyranosiduronate; Dipotassium glycyrrhizate; Glycyrrhizinate dipotassium",
            "KEGG: C14049"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -520.0,
        "deltagerr": 13.03,
        "formula": "C42H59K2O16",
        "id": "cpd19159",
        "inchikey": "BIVBRWYINDPWKA-VLQRKCJKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Glycyrrhizinate dipotassium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:19.13;1:34:4.50;1:42:12.98;1:45:19.74;1:51:13.54;1:52:12.25;1:53:3.57;1:55:2.96;2:1:3.09;3:1:3.09",
        "pkb": "1:42:-3.73;1:51:-3.73;1:52:-3.95",
        "smiles": "CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[K+].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Hydroxychalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Hydroxychalcone",
            "KEGG: C14232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.92,
        "deltagerr": 1.32,
        "formula": "C15H12O2",
        "id": "cpd19160",
        "inchikey": "UAHGNXFYLAJDIN-IZZDOVSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "4'-Hydroxychalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.87",
        "pkb": "1:6:-7.29;1:17:-6.93",
        "smiles": "O=C(/C=C/c1ccccc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,3',4',5-Pentachloro-4-biphenylol; 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl",
            "KEGG: C14381"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.55,
        "deltagerr": 2.37,
        "formula": "C12H4Cl5O",
        "id": "cpd19161",
        "inchikey": "WGNCTWHUJUDFCH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.93",
        "pkb": "1:13:-7.82",
        "smiles": "[O-]c1c(Cl)cc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-5-Oxo-2,5-dihydrofuran-2-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Muconolactone; (+)-muconolactone; (S)-5-Oxo-2,5-dihydrofuran-2-acetate",
            "KEGG: C14610",
            "MetaCyc: CPD-15124"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.6,
        "deltagerr": 0.84,
        "formula": "C6H5O4",
        "id": "cpd19162",
        "inchikey": "HPEKPJGPWNSAAV-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "(S)-5-Oxo-2,5-dihydrofuran-2-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.46;1:9:3.85",
        "pkb": "1:6:-6.82",
        "smiles": "O=C([O-])C[C@H]1C=CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3,3',4',5-Pentachloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,3',4',5-Pentachloro-4-biphenylol",
            "KEGG: C14729"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.52,
        "deltagerr": 2.37,
        "formula": "C12H4Cl5O",
        "id": "cpd19163",
        "inchikey": "YICLFMBHTHJFHZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2',3,3',4',5-Pentachloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:6.27",
        "pkb": "1:13:-7.51",
        "smiles": "[O-]c1c(Cl)cc(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Methallenestrilphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid; (-)-Methallenestrilphenol; (-)-beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid",
            "KEGG: C15153"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 117.02,
        "deltagerr": 1.92,
        "formula": "C17H19O3",
        "id": "cpd19164",
        "inchikey": "OKLBSPJQRWHBMY-HNNXBMFYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(-)-Methallenestrilphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.78;1:17:4.54",
        "pkb": "1:12:-5.50",
        "smiles": "CC[C@@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Chloro-4-biphenylol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Chloro-4-biphenylol",
            "KEGG: C15202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.49,
        "deltagerr": 0.97,
        "formula": "C12H9ClO",
        "id": "cpd19165",
        "inchikey": "WNVDNJPDZNUWLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "2'-Chloro-4-biphenylol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.76",
        "pkb": "1:13:-5.49",
        "smiles": "Oc1ccc(-c2ccccc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-O-beta-D-glucoside",
            "KEGG: C15539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H18O10R2",
        "id": "cpd19166",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Anthocyanidin 3-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.20;1:25:6.40;1:26:8.82;1:27:7.57;1:30:14.42;1:31:13.20;1:32:15.03",
        "pkb": "1:15:-4.40;1:23:-3.95;1:25:-5.97;1:26:-5.83;1:27:-5.87;1:30:-3.68;1:31:-3.65;1:32:-2.98",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15601",
        "abstract_compound": null,
        "aliases": [
            "Name: C15601",
            "KEGG: C15601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19167",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C15601",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C15602",
        "abstract_compound": null,
        "aliases": [
            "Name: C15602",
            "KEGG: C15602",
            "iRS1563: M_C15602_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19168",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C15602",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one; DIMBOA glucoside",
            "KEGG: C15768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -287.11,
        "deltagerr": 2.89,
        "formula": "C15H19NO10",
        "id": "cpd19169",
        "inchikey": "WTGXAWKVZMQEDA-XFWGRBSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.85;1:21:12.21;1:24:14.42;1:25:13.20;1:26:15.03",
        "pkb": "1:8:-5.93;1:13:-4.72;1:14:-5.27;1:17:-4.09;1:21:-3.95;1:24:-3.68;1:25:-3.65;1:26:-2.98",
        "smiles": "COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyechinenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyechinenone",
            "KEGG: C15966",
            "iRS1597: C15966_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.85,
        "deltagerr": 6.06,
        "formula": "C40H54O2",
        "id": "cpd19170",
        "inchikey": "DFNMSBYEEKBETA-JZLJSYQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "3-Hydroxyechinenone",
        "notes": [
            "GC"
        ],
        "pka": "1:42:13.37",
        "pkb": "1:12:-5.49;1:42:-3.51",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enzyme N6-(lipoyl)lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Enzyme N6-(lipoyl)lysine; Lipoamide-E",
            "AlgaGEM: S_Enzyme_32_N6_45__40_lipoyl_41_lysine_c; S_Enzyme_32_N6_45__40_lipoyl_41_lysine_m",
            "AraGEM: S_Enzyme_32_N6_45__40_lipoyl_41_lysine_c; S_Enzyme_32_N6_45__40_lipoyl_41_lysine_m",
            "BiGG: lpam",
            "KEGG: C15972",
            "Maize_C4GEM: S_Enzyme_32_N6_45__40_lipoyl_41_lysine_m"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NORS2",
        "id": "cpd19171",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Enzyme N6-(lipoyl)lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.59",
        "pkb": "1:12:-3.16",
        "smiles": "*NC(=O)CCCCC1CCSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enzyme N6-(dihydrolipoyl)lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrolipoamide-E; Enzyme N6-(dihydrolipoyl)lysine",
            "AlgaGEM: S_Enzyme_32_N6_45__40_dihydrolipoyl_41_lysine_m_b",
            "AraGEM: S_Enzyme_32_N6_45__40_dihydrolipoyl_41_lysine_m_b",
            "BiGG: dhlam",
            "KEGG: C15973",
            "Maize_C4GEM: S_Enzyme_32_N6_45__40_dihydrolipoyl_41_lysine_m"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NORS2",
        "id": "cpd19172",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Enzyme N6-(dihydrolipoyl)lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.82;1:11:12.99;1:13:10.45",
        "pkb": "1:10:-3.16",
        "smiles": "*NC(=O)CCCCC(S)CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Enzyme N6-(S-[2-methylpropanoyl]dihydrolipoyl)lysine; S-(2-Methylpropanoyl)-dihydrolipoamide-E; S-(2-Methylpropionyl)-dihydrolipoamide-E; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine",
            "AlgaGEM: S__91_Dihydrolipoyllysine_45_residue_32__40_2_45_methylpropanoyl_41_transferase_93__32_S_45__40_2_45_methylpropanoyl_41_dihydrolipoyllysine_c",
            "AraGEM: S__91_Dihydrolipoyllysine_45_residue_32__40_2_45_methylpropanoyl_41_transferase_93__32_S_45__40_2_45_methylpropanoyl_41_dihydrolipoyllysine_c",
            "KEGG: C15977",
            "iRS1563: M_C15977_c",
            "iRS1597: C15977_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22NO2RS2",
        "id": "cpd19173",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.06;1:12:12.68",
        "pkb": "1:11:-3.16;1:17:-6.08",
        "smiles": "*NC(=O)CCCCC(S)CCSC(=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-Methylbutanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Methylbutanoyl-CoA",
            "BiGG: 2mbcoa",
            "KEGG: C15980",
            "iRS1563: M_C15980_c"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -378.23,
        "deltagerr": 1.97,
        "formula": "C26H40N7O17P3S",
        "id": "cpd19174",
        "inchikey": "LYNVNYDEQMMNMZ-JRQZLUQRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 851.0,
        "name": "(S)-2-Methylbutanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:28:12.61;1:31:0.92;1:32:5.94;1:46:0.83",
        "pkb": "1:28:-3.87;1:38:-1.06;1:40:4.89;1:42:-7.46",
        "smiles": "CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cryptoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3'R,6'R)-beta,epsilon-Caroten-3'-ol; alpha-Cryptoxanthin; alpha-cryptoxanthin; beta,epsilon-caroten-3'-ol",
            "AlgaGEM: S_alpha_45_Cryptoxanthin_c",
            "AraGEM: S_alpha_45_Cryptoxanthin_c",
            "JP_Creinhardtii_MSB: M_crpxan_u",
            "KEGG: C15981",
            "MetaCyc: CPD-7421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 200.92,
        "deltagerr": 5.7,
        "formula": "C40H56O",
        "id": "cpd19175",
        "inchikey": "ORAKUVXRZWMARG-UDSJNADVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "alpha-Cryptoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.22",
        "pkb": "1:41:-1.39",
        "smiles": "CC1=C[C@@H](O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Vestitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Vestitol; 7,2'-dihydroxy-4'-methoxyisoflavan",
            "KEGG: C16225",
            "MetaCyc: CPD-17501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.33,
        "deltagerr": 2.26,
        "formula": "C16H16O4",
        "id": "cpd19176",
        "inchikey": "XRVFNNUXNVWYTI-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(-)-Vestitol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.48;1:20:10.09",
        "pkb": "1:10:-5.15;1:17:-4.54;1:19:-5.49;1:20:-5.68",
        "smiles": "COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobalt-precorrin 5A",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt-precorrin 5A; cobalt-precorrin-5A",
            "KEGG: C16242",
            "MetaCyc: CPD-9042"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H45CoN4O16",
        "id": "cpd19177",
        "inchikey": "FMPRUTAGAUSVOA-IBAGIMPYSA-E",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 965.0,
        "name": "Cobalt-precorrin 5A",
        "notes": [
            "GC"
        ],
        "pka": "1:23:3.02;1:31:4.75;1:43:3.89;1:49:3.40;1:55:4.12;1:57:4.38;1:60:3.66",
        "pkb": "1:13:8.98",
        "smiles": "CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=CC4=[N+]5C(=C(CCC(=O)[O-])[C@]4(C)CC(=O)[O-])C[C@@]4(C)C(CC(=O)[O-])=C(CCC(=O)[O-])C6=CC7=[N+]8C(=C(CC(=O)[O-])[C@@]7(C)CCC(=O)[O-])C12N3[Co-2]58N64",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucuronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucuronic acid",
            "KEGG: C16245"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -172.61,
        "deltagerr": 0.32,
        "formula": "C6H9O7",
        "id": "cpd19178",
        "inchikey": "IAJILQKETJEXLJ-QTBDOELSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "D-Glucuronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.04;1:7:3.24;1:8:13.06;1:10:15.17;1:11:12.27",
        "pkb": "1:8:-3.89;1:9:-3.69;1:10:-3.73;1:11:-4.25;1:13:-7.63",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Succinyldihydrolipoamide-E; [Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine",
            "AlgaGEM: S__91_Dihydrolipoyllysine_45_residue_32_succinyltransferase_93_S_45_succinyldihydrolipoyllysine_m",
            "AraGEM: S__91_Dihydrolipoyllysine_45_residue_32_succinyltransferase_93_S_45_succinyldihydrolipoyllysine_m",
            "BiGG: sdhlam",
            "KEGG: C16254",
            "Maize_C4GEM: S__91_Dihydrolipoyllysine_45_residue_32_succinyltransferase_93_S_45_succinyldihydrolipoyllysine_m"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19NO4RS2",
        "id": "cpd19179",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.06;1:12:12.68;1:18:4.22",
        "pkb": "1:11:-3.16;1:19:-6.06",
        "smiles": "*NC(=O)CCCCC(S)CCSC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Acetyldihydrolipoamide-E; [Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine",
            "KEGG: C16255",
            "iRS1563: M_C16255_c; M_C16255_m",
            "iRS1597: C16255_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18NO2RS2",
        "id": "cpd19180",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.06;1:12:12.68",
        "pkb": "1:11:-3.16;1:16:-6.02",
        "smiles": "*NC(=O)CCCCC(S)CCSC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: Aspartate; Aspartic acid; beta-aspartate",
            "AraCyc: CPD-12992",
            "CornCyc: CPD-12992",
            "EcoCyc: CPD-12992",
            "KEGG: C16433",
            "MetaCyc: CPD-12992"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.75,
        "deltagerr": 0.34,
        "formula": "C4H6NO4",
        "id": "cpd19181",
        "inchikey": "CKLJMWTZIZZHCS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Aspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.70;1:6:5.11",
        "pkb": "1:8:9.61",
        "smiles": "[NH3+]C(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Lysine",
            "JM_Creinhardtii: Lys; Lys_c",
            "KEGG: C16440"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -84.04,
        "deltagerr": 0.56,
        "formula": "C6H15N2O2",
        "id": "cpd19182",
        "inchikey": "KDXKERNSBIXSRK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.74",
        "pkb": "1:4:9.44;1:10:10.29",
        "smiles": "[NH3+]CCCCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-threo-Aldono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-Aldono-1,5-lactone; D-threo-Aldono-1,5-lactone",
            "KEGG: C16581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O5R",
        "id": "cpd19183",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-threo-Aldono-1,5-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.63;1:9:14.60;1:10:13.07",
        "pkb": "1:7:-7.41;1:8:-4.26;1:9:-3.71;1:10:-3.66",
        "smiles": "*C1OC(=O)[C@@H](O)[C@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine",
            "AlgaGEM: S_2_45_Ethylidene_45_1_44_5_45_dimethyl_45_3_44_3_45_diphenylpyrrolidine_c",
            "KEGG: C16659"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 318.82,
        "deltagerr": 2.76,
        "formula": "C20H24N",
        "id": "cpd19184",
        "inchikey": "AJRJPORIQGYFMT-RMOCHZDMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:9.64",
        "smiles": "C/C=C1/[NH+](C)C(C)CC1(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Aminomethyl-7-carbaguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Aminomethyl-7-carbaguanine; 7-Aminomethyl-7-deazaguanine; 7-aminomethyl-7-carbaguanine; 7-aminomethyl-7-deazaguanine; preQ1",
            "CornCyc: 7-AMINOMETHYL-7-DEAZAGUANINE",
            "EcoCyc: 7-AMINOMETHYL-7-DEAZAGUANINE",
            "KEGG: C16675",
            "MaizeCyc: 7-AMINOMETHYL-7-DEAZAGUANINE",
            "MetaCyc: 7-AMINOMETHYL-7-DEAZAGUANINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 31.3,
        "deltagerr": 2.4,
        "formula": "C7H10N5O",
        "id": "cpd19185",
        "inchikey": "MEYMBLGOKYDGLZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "7-Aminomethyl-7-carbaguanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.04;1:7:13.12",
        "pkb": "1:3:4.77;1:10:-5.07;1:13:8.39",
        "smiles": "Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxyarylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxyarylamine",
            "KEGG: C16685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19186",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Hydroxyarylamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sucrose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-Phosphonosucrose; 6-Phosphosucrose; Sucrose 6-phosphate; beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside",
            "KEGG: C16688",
            "iRS1563: M_C16688_c"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -590.15,
        "deltagerr": 2.73,
        "formula": "C12H21O14P",
        "id": "cpd19187",
        "inchikey": "WQQSIXKPRAUZJL-UGDNZRGBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "Sucrose 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.84;1:10:13.56;1:14:14.06;1:17:12.40;1:21:14.82;1:22:13.06;1:26:1.22;1:27:6.25",
        "pkb": "1:9:-4.04;1:10:-3.46;1:14:-3.69;1:17:-3.95;1:21:-3.68;1:22:-3.65",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "poly-cis-Polyprenyl diphosphate longer by one C5 unit",
        "abstract_compound": null,
        "aliases": [
            "Name: poly-cis-Polyprenyl diphosphate longer by one C5 unit",
            "KEGG: C16689"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O7P2",
        "id": "cpd19188",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "poly-cis-Polyprenyl diphosphate longer by one C5 unit",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin K epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Vitamin K epoxide",
            "KEGG: C16711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H7O3R",
        "id": "cpd19189",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Vitamin K epoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-8.67;1:11:-7.88;1:15:-4.28",
        "smiles": "*C12OC1(C)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Limonoate D-ring-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Limonoate D-ring-lactone",
            "KEGG: C16717"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H31O9",
        "id": "cpd19190",
        "inchikey": "HFNBWQLGRFZSQW-MSGMIQHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Limonoate D-ring-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.67;1:33:4.07;1:35:15.01",
        "pkb": "1:5:-4.57;1:18:-7.55;1:26:-3.98;1:29:-2.85;1:35:-2.80",
        "smiles": "CC1(C)O[C@@H](CC(=O)[O-])[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Norephedrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Norephedrine; (-)-norephedrine; (1R,2S)-(-)-norephedrine; (1R,2S)-2-amino-1-phenylpropan-1-ol; l-Phenylpropanolamine; norephedrine",
            "KEGG: C16719",
            "MetaCyc: CPD-9951",
            "PlantCyc: CPD-9951"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.64,
        "deltagerr": 0.87,
        "formula": "C9H14NO",
        "id": "cpd19191",
        "inchikey": "DLNKOYKMWOXYQA-CBAPKCEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "(-)-Norephedrine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.90",
        "pkb": "1:9:9.37;1:10:-3.28",
        "smiles": "C[C@H]([NH3+])[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C16722",
        "abstract_compound": null,
        "aliases": [
            "Name: C16722",
            "KEGG: C16722"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd19192",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C16722",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiol-containing reductant",
        "abstract_compound": null,
        "aliases": [
            "Name: R'-SH; Thiol-containing reductant",
            "KEGG: C16736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd19193",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thiol-containing reductant",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arginyl-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arginyl-protein",
            "KEGG: C16739"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19N6O4R2",
        "id": "cpd19194",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Arginyl-protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Procollagen L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Procollagen L-lysine",
            "KEGG: C16740"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N3O2R2",
        "id": "cpd19195",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Procollagen L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.04;1:5:13.74",
        "pkb": "1:6:-6.58;1:10:1.85;1:14:10.21",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Hydroxylysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5R)-2,6-diamino-5-hydroxyhexanoate; (2S,5R)-5-hydroxylysine; (5R)-5-Hydroxy-L-lysine; 5-Hydroxy-L-lysine; L-Hydroxylysine; L-erythro-5-Hydroxylysine; L-erythro-5-hydroxylysine; alpha,epsilon-diamino-delta-hydroxycaproate; erythro-5-hydroxy-L-lysine",
            "KEGG: C16741",
            "MetaCyc: CPD-14226"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.97,
        "deltagerr": 0.63,
        "formula": "C6H15N2O3",
        "id": "cpd19196",
        "inchikey": "YSMODUONRAFBET-UHNVWZDZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "L-Hydroxylysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.45;1:10:14.90",
        "pkb": "1:4:9.07;1:10:-2.84;1:11:9.75",
        "smiles": "[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Aldonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Aldonolactone",
            "KEGG: C16830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19197",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Aldonolactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-Methyltryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-L-tryptophan; 2-methyl-L-tryptophan; L-2-Methyltryptophan",
            "KEGG: C16831",
            "MetaCyc: CPD-392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.41,
        "deltagerr": 1.68,
        "formula": "C12H14N2O2",
        "id": "cpd19198",
        "inchikey": "BXJSOEWOQDVGJW-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "L-2-Methyltryptophan",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.36;1:14:2.60",
        "pkb": "1:12:9.41",
        "smiles": "Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palytoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Palytoxin",
            "KEGG: C16851"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C129H224N3O54",
        "id": "cpd19199",
        "inchikey": "CWODDUGJZSCNGB-HQNRRURTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2677.0,
        "name": "Palytoxin",
        "notes": [
            "GC",
            "EQ"
        ],
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        "abbreviation": "Dolastatin 11",
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        "abbreviation": "Kalihinol A",
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        "source": "Primary Database"
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    {
        "abbreviation": "Nigakilactone A",
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    {
        "abbreviation": "Nigakilactone B",
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    },
    {
        "abbreviation": "Spirolaurenone",
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            "KEGG: C17114"
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        "smiles": "CC(=O)[C@@H]1CC[C@]2(C1)C(C)=CC[C@@H](Br)C2(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Nidificene",
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            "Name: Intricatene; Nidificene",
            "KEGG: C17116"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23Br2Cl",
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        "inchikey": "REKADLCYCOKRRC-JURCDPSOSA-N",
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        "name": "Nidificene",
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        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2",
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        "abbreviation": "Nidifidienol",
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        "source": "Primary Database"
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        "abbreviation": "Elatol",
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        "smiles": "Cc1cc2c(cc1Br)[C@]1(C)CC[C@](C)(O2)[C@H]1C",
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    },
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        "abbreviation": "Filiforminol",
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        "abbreviation": "Laurinterol",
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            "KEGG: C17136"
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        "deltag": 17.53,
        "deltagerr": 4.04,
        "formula": "C15H19BrO",
        "id": "cpd19232",
        "inchikey": "UGGAHNIITODSKB-ONERCXAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Laurinterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.77",
        "pkb": "1:17:-5.83",
        "smiles": "Cc1cc(O)c([C@]2(C)CC[C@@H]3C[C@@]32C)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manoalide",
        "abstract_compound": null,
        "aliases": [
            "Name: Manoalide",
            "KEGG: C17156"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 246.97,
        "deltagerr": 2.95,
        "formula": "C25H35O5",
        "id": "cpd19233",
        "inchikey": "VGSYIWIYEFTJEM-MDXPJWGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Manoalide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:5.45;1:28:11.48;1:30:12.10",
        "pkb": "1:21:-4.40;1:28:-4.30;1:29:-6.96;1:30:-4.18",
        "smiles": "CC1=C(CC/C(C)=C/CCC2=CC[C@H](c3cc(=O)o[c-]3O)O[C@H]2O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aplysinal",
        "abstract_compound": null,
        "aliases": [
            "Name: Aplysinal",
            "KEGG: C17177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.73,
        "deltagerr": 6.44,
        "formula": "C15H17BrO2",
        "id": "cpd19234",
        "inchikey": "VRWMUPPZOHFLPX-LKTVYLICSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Aplysinal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-4.93;1:18:-7.76",
        "smiles": "Cc1cc2c(cc1Br)[C@]1(C)CC[C@H](C)[C@]1(C=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Snyderol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Snyderol",
            "KEGG: C17179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25BrO",
        "id": "cpd19235",
        "inchikey": "DDROGZIGNULDJY-HCYNLOQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "beta-Snyderol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.33",
        "pkb": "1:15:-1.34",
        "smiles": "C=CC(C)(O)CC[C@@H]1C(=C)CC[C@@H](Br)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kylinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Kylinone",
            "KEGG: C17181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21Br2ClO",
        "id": "cpd19236",
        "inchikey": "HMWLZIQJSYGFHO-NZQZLILVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Kylinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.77",
        "pkb": "1:10:-7.63",
        "smiles": "C[C@@H]1C=C(Br)C(C)(C)[C@@]2(CC[C@@](C)(Cl)[C@H](Br)C2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodolaureol",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodolaureol",
            "KEGG: C17184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22BrClO",
        "id": "cpd19237",
        "inchikey": "GERMJTUOMAFORB-ZCRGAIPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Rhodolaureol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.06",
        "pkb": "1:11:-3.21",
        "smiles": "CC1(C)[C@@H](Br)[C@@H](O)CC2=C[C@]3(C)CC[C@@]21C[C@@H]3Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heterocladol",
        "abstract_compound": null,
        "aliases": [
            "Name: Heterocladol",
            "KEGG: C17193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26BrClO",
        "id": "cpd19238",
        "inchikey": "SEHJXVSWIARHOZ-ARSDKDGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "Heterocladol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.72",
        "pkb": "1:13:-2.92",
        "smiles": "CC(C)[C@H]1CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@H]2[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neosaxitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: NeoSTX; Neosaxitoxin",
            "KEGG: C17208"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19N7O5",
        "id": "cpd19239",
        "inchikey": "PPEKGEBBBBNZKS-HGRQIUPRSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Neosaxitoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.77;1:17:12.66;1:20:15.28;1:22:14.22",
        "pkb": "1:9:-5.62;1:14:8.89;1:15:6.96;1:16:-4.52;1:17:-4.52;1:22:-3.12",
        "smiles": "NC(=O)OC[C@H]1[C@@H]2NC(=[NH2+])N[C@]23N(CCC3(O)O)C(=[NH2+])N1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbamidine; Guanidine; aminomethanamidine; diaminomethaniminium; guanidine; guanidinium; iminourea",
            "EcoCyc: CPD0-1470",
            "KEGG: C17349",
            "MetaCyc: CPD-13517; CPD0-1470"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 60.61,
        "deltagerr": 2.07,
        "formula": "CH6N3",
        "id": "cpd19240",
        "inchikey": "ZRALSGWEFCBTJO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Guanidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-3.17;1:4:12.55",
        "smiles": "NC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-Decaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: all trans Decaprenyl diphosphate; all-trans-Decaprenyl diphosphate; all-trans-decaprenyl diphosphate",
            "AraCyc: CPD-9610",
            "BiGG: decdp",
            "BrachyCyc: CPD-9610",
            "KEGG: C17432",
            "MetaCyc: CPD-9610"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 596.57,
        "deltagerr": 5.8,
        "formula": "C50H82O7P2",
        "id": "cpd19241",
        "inchikey": "FSCYHDCTHRVSKN-CMVHWAPMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.0,
        "name": "all-trans-Decaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.20;1:7:1.77;1:8:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paeoniflorigenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Paeoniflorigenone",
            "KEGG: C17453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18O6",
        "id": "cpd19242",
        "inchikey": "BANPEMKDTXIFRE-LKGUYIIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Paeoniflorigenone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.45;1:13:10.89",
        "pkb": "1:8:-5.09;1:10:-4.17;1:11:-7.60;1:13:-4.60;1:18:-6.80",
        "smiles": "C[C@]12CC(=O)[C@@H]3C[C@@]1(O)O[C@H](O2)C3COC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albiflorin",
        "abstract_compound": null,
        "aliases": [
            "Name: Albiflorin",
            "KEGG: C17457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H28O11",
        "id": "cpd19243",
        "inchikey": "QQUHMASGPODSIW-ICECTASOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "Albiflorin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.21;1:10:13.19;1:11:14.28;1:12:14.75;1:24:15.23",
        "pkb": "1:1:-4.96;1:3:-4.10;1:7:-3.95;1:10:-3.68;1:11:-3.65;1:12:-2.98;1:24:-2.89;1:34:-6.90",
        "smiles": "C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ignavine",
        "abstract_compound": null,
        "aliases": [
            "Name: Ignavine",
            "KEGG: C17485"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H32NO5",
        "id": "cpd19244",
        "inchikey": "FOIZZXKAYVIZQC-HHNXWBSMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.0,
        "name": "Ignavine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.44;1:23:13.88;1:25:13.36",
        "pkb": "1:16:-3.21;1:20:8.78;1:23:-3.30;1:25:-3.37;1:28:-6.91",
        "smiles": "C=C1[C@H]2C[C@@H]3C4[NH+]5C[C@]6(C)[C@@H](O)[C@H](OC(=O)c7ccccc7)C[C@@]47[C@@H]6[C@@H]5CC3([C@@H]1O)[C@@]7(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "di-trans,poly-cis-Undecaprenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C55-P; Und-P; Undecaprenyl phosphate; di-trans,octa-cis-undecaprenyl phosphate; di-trans,poly-cis-Undecaprenyl phosphate; ditrans,octacis-Undecaprenyl phosphate; ditrans,octacis-undecaprenyl phosphate; ditrans,polycis-undecaprenyl phosphate",
            "AraCyc: CPD-9646",
            "BiGG: udcpp",
            "BrachyCyc: CPD-9646",
            "KEGG: C17556",
            "MetaCyc: CPD-9646"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 909.45,
        "deltagerr": 6.34,
        "formula": "C55H89O4P",
        "id": "cpd19245",
        "inchikey": "UFPHFKCTOZIAFY-NTDVEAECSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.0,
        "name": "di-trans,poly-cis-Undecaprenyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:1.79;1:24:6.81",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "di-trans,poly-cis-Undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans,octa-cis-undecaprenol; di-trans,octacis-undecaprenol; di-trans,poly-cis-Undecaprenol; di-trans,poly-cis-undecaprenol",
            "KEGG: C17558",
            "MetaCyc: CPD-9647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1121.13,
        "deltagerr": 6.31,
        "formula": "C55H90O",
        "id": "cpd19246",
        "inchikey": "TXKJNHBRVLCYFX-NTDVEAECSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "di-trans,poly-cis-Undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.33",
        "pkb": "1:7:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Catechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+/-)-Catechin; Catechin",
            "KEGG: C17590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -158.3,
        "deltagerr": 2.43,
        "formula": "C15H14O6",
        "id": "cpd19247",
        "inchikey": "PFTAWBLQPZVEMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Catechin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.09;1:15:10.80;1:18:12.65;1:20:9.62;1:21:9.00",
        "pkb": "1:3:-4.92;1:9:-3.29;1:15:-6.30;1:18:-6.29;1:20:-5.43;1:21:-5.38",
        "smiles": "Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Handelin",
        "abstract_compound": null,
        "aliases": [
            "Name: Handelin",
            "KEGG: C17613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H40O8",
        "id": "cpd19248",
        "inchikey": "SZQWAXGDCUONOB-RJRCOPBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "Handelin",
        "notes": [
            "GC"
        ],
        "pka": "1:30:14.27;1:33:14.89",
        "pkb": "1:26:-7.49;1:27:-6.51;1:30:-3.02;1:33:-2.94;1:40:-7.00",
        "smiles": "C=C1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Pulegone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Pulegone",
            "KEGG: C17623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.15,
        "deltagerr": 1.59,
        "formula": "C10H16O",
        "id": "cpd19249",
        "inchikey": "NZGWDASTMWDZIW-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-Pulegone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.43",
        "smiles": "CC(C)=C1CC[C@H](C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prenol pyrophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Prenol pyrophosphate",
            "KEGG: C17627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19250",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Prenol pyrophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C17628",
        "abstract_compound": null,
        "aliases": [
            "Name: C17628",
            "KEGG: C17628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19251",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C17628",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinncassiol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinncassiol B",
            "KEGG: C17648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O8",
        "id": "cpd19252",
        "inchikey": "LIGPZBKBGCJTGC-VSDDQSBZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Cinncassiol B",
        "notes": [
            "GC"
        ],
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        "id": "cpd19317",
        "inchikey": "LDPAVRBHBSJMIE-ZHHGUSBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Atractyloside G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.85;1:22:12.19;1:23:13.63;1:24:13.05;1:26:15.36;1:29:14.38",
        "pkb": "1:12:-3.18;1:15:-4.08;1:17:-4.95;1:22:-3.95;1:23:-3.68;1:24:-3.65;1:26:-2.98;1:29:-3.40",
        "smiles": "C=C1[C@@H](O)[C@H](O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atractyloside H",
        "abstract_compound": null,
        "aliases": [
            "Name: Atractyloside H",
            "KEGG: C17865"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.14,
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        "inchikey": "KEIGCVTZOHQJFD-HTWMAZIOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 710.0,
        "name": "Atractyloside H",
        "notes": [
            "GC",
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        ],
        "pka": "1:22:12.47;1:23:13.67;1:24:15.04;1:36:12.89;1:37:13.26;1:38:14.48;1:46:11.59;1:48:12.07",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Atractyloside I",
        "abstract_compound": null,
        "aliases": [
            "Name: Atractyloside I",
            "KEGG: C17866"
        ],
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        "id": "cpd19319",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 576.0,
        "name": "Atractyloside I",
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            "GC",
            "EQ"
        ],
        "pka": "1:19:12.43;1:20:14.16;1:21:12.97;1:23:15.33;1:37:14.55;1:38:11.90;1:39:13.45;1:40:14.90",
        "pkb": "1:19:-3.95;1:20:-3.68;1:21:-3.65;1:23:-2.98;1:37:-3.68;1:38:-3.95;1:39:-3.65;1:40:-2.98",
        "smiles": "CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclomorusin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclomorusin",
            "KEGG: C17867"
        ],
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        "comprised_of": null,
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        "deltagerr": 5.15,
        "formula": "C25H22O6",
        "id": "cpd19320",
        "inchikey": "GDQXJMLXEYSICD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "Cyclomorusin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:7.50;1:31:8.74",
        "pkb": "1:6:-5.72;1:8:-5.11;1:18:-4.58;1:23:-6.40;1:25:-8.43;1:31:-6.15",
        "smiles": "CC(C)=CC1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Morusinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Morusinol; Oxyhydromorusin",
            "KEGG: C17868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.19,
        "deltagerr": 3.7,
        "formula": "C25H26O7",
        "id": "cpd19321",
        "inchikey": "AFOKZNPZDXHDHD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Morusinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:7.47;1:26:9.63;1:27:8.24;1:31:18.63",
        "pkb": "1:6:-5.57;1:17:-4.82;1:22:-6.40;1:23:-8.22;1:26:-6.09;1:27:-6.25;1:31:-1.21",
        "smiles": "CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanggenon A",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanggenon A",
            "KEGG: C17869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.7,
        "deltagerr": 7.71,
        "formula": "C25H24O7",
        "id": "cpd19322",
        "inchikey": "WDKDKBZGSVJWSD-JWQCQUIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "Sanggenon A",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.18;1:26:9.57;1:28:8.90",
        "pkb": "1:6:-5.02;1:11:-5.22;1:12:-9.11;1:13:-4.52;1:19:-5.52;1:26:-5.72;1:28:-5.48",
        "smiles": "CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C=CC(C)(C)O4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanggenon B",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanggenon B",
            "KEGG: C17870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H30O9",
        "id": "cpd19323",
        "inchikey": "UIIUFSXWGFBRFW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "Sanggenon B",
        "notes": [
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        ],
        "pka": "1:11:8.76;1:20:9.27;1:21:10.22;1:23:7.52;1:36:9.73",
        "pkb": "1:6:-5.51;1:11:-5.17;1:13:-5.01;1:20:-5.72;1:21:-5.12;1:23:-6.48;1:29:-4.51;1:36:-5.68",
        "smiles": "CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc(O)c(C3=CC4(C)CC(C3)c3ccc(O)cc3O4)c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sanggenon E",
        "abstract_compound": null,
        "aliases": [
            "Name: Sanggenon E",
            "KEGG: C17871"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -237.46,
        "deltagerr": 7.95,
        "formula": "C45H43O12",
        "id": "cpd19324",
        "inchikey": "NJQZTHTXKPCAHD-VZJGELHKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 776.0,
        "name": "Sanggenon E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:8.64;1:20:9.05;1:21:9.72;1:23:7.24;1:43:7.82;1:49:10.72;1:56:10.12;1:57:9.38",
        "pkb": "1:11:-5.14;1:20:-5.72;1:21:-5.12;1:23:-6.45;1:43:-6.68;1:49:-4.97;1:56:-5.67;1:57:-5.73",
        "smiles": "CC(C)=CCc1c(O)ccc(C(=O)[C@@]2(c3ccc(O)cc3O)CC(C)=C[C@H](c3c([O-])cc4c(c3O)C(=O)C3(CC=C(C)C)Oc5cc(O)ccc5C3(O)O4)C2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Corynantheine",
        "abstract_compound": null,
        "aliases": [
            "Name: Corynantheine",
            "KEGG: C17872"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 49.11,
        "deltagerr": 3.05,
        "formula": "C22H27N2O3",
        "id": "cpd19325",
        "inchikey": "TZUGIFAYWNNSAO-XPOGPMDLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "Corynantheine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:16.37",
        "pkb": "1:6:7.15;1:23:-4.90;1:25:-7.36",
        "smiles": "C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxytetracosanoic acid",
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        "aliases": [
            "Name: 2-Hydroxytetracosanoic acid; 2-hydroxylignoceritate; 2-hydroxylignoceritic acid; 2-hydroxytetracosanoate; 2-hydroxytetracosanoic acid",
            "KEGG: C17873",
            "MetaCyc: CPD-8472"
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        "deltagerr": 1.91,
        "formula": "C24H47O3",
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        "linked_compound": null,
        "mass": 384.0,
        "name": "2-Hydroxytetracosanoic acid",
        "notes": [
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            "EQU"
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        "pka": "1:24:14.28;1:25:4.26",
        "pkb": "1:24:-3.80",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Uncaric acid A",
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        "aliases": [
            "Name: Uncaric acid A",
            "KEGG: C17874"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 4.5,
        "formula": "C20H22N2O4",
        "id": "cpd19327",
        "inchikey": "BLXUPISDXRFTCK-YBVRVHOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Uncaric acid A",
        "notes": [
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        "pka": "1:20:13.17;1:24:3.99",
        "pkb": "1:4:-4.70;1:8:10.86;1:22:-5.30",
        "smiles": "C[C@H]1OC=C(C(=O)[O-])[C@H]2C[C@@H]3[NH+](CCC34C(=O)Nc3ccccc34)C[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sedanonic acid lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Sedanonic acid lactone",
            "KEGG: C17875"
        ],
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        "comprised_of": null,
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        "deltagerr": 3.11,
        "formula": "C12H16O2",
        "id": "cpd19328",
        "inchikey": "YHOZXUUDDDOBKS-FLIBITNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "Sedanonic acid lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-7.02",
        "smiles": "CCC/C=C1\\OC(=O)C2=C1CCCC2",
        "source": "Primary Database"
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    {
        "abbreviation": "Dioxation",
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        "aliases": [
            "Name: Dioxation",
            "KEGG: C17877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "VBKKVDGJXVOLNE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "Dioxation",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-3.96;1:6:-4.65",
        "smiles": "CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eucommiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Eucommiol",
            "KEGG: C17878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.13,
        "deltagerr": 1.4,
        "formula": "C9H16O4",
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        "inchikey": "UALKMMWWGMFYEX-VXNVDRBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Eucommiol",
        "notes": [
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            "EQU"
        ],
        "pka": "1:7:15.00;1:9:15.45;1:10:14.50;1:13:16.10",
        "pkb": "1:7:-2.74;1:9:-2.74;1:10:-2.88;1:13:-2.38",
        "smiles": "OCC[C@@H]1C(CO)=C(CO)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nigakinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Nigakinone",
            "KEGG: C17879"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H9N2O3",
        "id": "cpd19331",
        "inchikey": "PGFKZUOYIFDMQJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Nigakinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:5.44",
        "pkb": "1:11:1.55;1:17:-4.50;1:19:-6.98",
        "smiles": "COc1c([O-])c(=O)n2c3ccccc3c3ccnc1c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zhebeinine",
        "abstract_compound": null,
        "aliases": [
            "Name: Zhebeinine",
            "KEGG: C17881"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 7.58,
        "formula": "C27H46NO3",
        "id": "cpd19332",
        "inchikey": "IUKLSMSEHKDIIP-SWOAVMBCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Zhebeinine",
        "notes": [
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        ],
        "pka": "1:28:14.09;1:30:15.45;1:31:14.83",
        "pkb": "1:20:10.56;1:28:-3.15;1:30:-2.69;1:31:-2.83",
        "smiles": "C[C@@H]1CC[C@@H]2[NH+](C[C@@H]3[C@H](CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peiminoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Peiminoside",
            "KEGG: C17882"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -207.95,
        "deltagerr": 7.84,
        "formula": "C33H56NO8",
        "id": "cpd19333",
        "inchikey": "HRUKKZDXKJUOSO-ZZKZGCOJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "Peiminoside",
        "notes": [
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        ],
        "pka": "1:28:14.46;1:31:15.31;1:39:14.85;1:40:13.16;1:41:13.99;1:42:12.21",
        "pkb": "1:20:10.55;1:28:-3.15;1:30:-4.36;1:31:-2.83;1:39:-2.98;1:40:-3.65;1:41:-3.68;1:42:-3.95",
        "smiles": "C[C@H]1CC[C@@H]2[NH+](C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Vinylguaiacol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Vinylguaiacol; 4-hydroxy-3-methoxystyrene; 4-vinylguaiacol",
            "KEGG: C17883",
            "MetaCyc: CPD-1072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.68,
        "deltagerr": 1.17,
        "formula": "C9H10O2",
        "id": "cpd19334",
        "inchikey": "YOMSJEATGXXYPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 150.0,
        "name": "4-Vinylguaiacol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.03",
        "pkb": "1:7:-4.89;1:9:-5.08",
        "smiles": "C=Cc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-Hydroxyatractylon",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxyatractylon",
            "KEGG: C17884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.45,
        "deltagerr": 4.46,
        "formula": "C15H20O2",
        "id": "cpd19335",
        "inchikey": "HNLZDVOBUHDCLO-KCQAQPDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "3beta-Hydroxyatractylon",
        "notes": [
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        ],
        "pka": "1:17:14.62",
        "pkb": "1:13:-2.64;1:17:-2.96",
        "smiles": "C=C1[C@@H](O)CC[C@]2(C)Cc3occ(C)c3C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Atractylenolide I",
        "abstract_compound": null,
        "aliases": [
            "Name: Atractylenolide I",
            "KEGG: C17885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.29,
        "deltagerr": 4.44,
        "formula": "C15H18O2",
        "id": "cpd19336",
        "inchikey": "ZTVSGQPHMUYCRS-SWLSCSKDSA-N",
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        "pka": "1:9:14.72;1:19:12.33;1:20:9.98;1:21:9.54;1:22:12.94;1:23:19.33;1:43:8.72;1:44:9.17",
        "pkb": "1:19:-6.29;1:20:-6.30;1:21:-6.29;1:22:-6.31;1:43:-5.96;1:44:-5.96",
        "smiles": "O=C(NCCc1ccc(O)cc1)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)NCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabisin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Cannabisin C",
            "KEGG: C17907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.43,
        "deltagerr": 4.22,
        "formula": "C35H34N2O8",
        "id": "cpd19354",
        "inchikey": "KTJXNTJMKBMZKA-LQJZCPKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Cannabisin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.66;1:19:12.71;1:20:10.15;1:21:9.70;1:23:19.31;1:27:16.19;1:43:8.88;1:44:9.32",
        "pkb": "1:19:-6.29;1:20:-6.30;1:21:-5.10;1:43:-5.96;1:44:-5.96",
        "smiles": "COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabisin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Cannabisin D",
            "KEGG: C17908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.75,
        "deltagerr": 4.07,
        "formula": "C36H36N2O8",
        "id": "cpd19355",
        "inchikey": "XYTYRVFKBJENPE-HEVIKAOCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Cannabisin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.62;1:19:10.32;1:21:9.87;1:23:19.21;1:27:16.04;1:43:9.49;1:44:9.04",
        "pkb": "1:19:-5.10;1:21:-5.10;1:32:-0.31;1:43:-5.96;1:44:-5.96",
        "smiles": "COc1cc([C@H]2c3cc(O)c(OC)cc3C=C(C(=O)NCCc3ccc(O)cc3)[C@@H]2C(=O)NCCc2ccc(O)cc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabisin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Cannabisin E",
            "KEGG: C17909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.42,
        "deltagerr": 3.63,
        "formula": "C36H38N2O9",
        "id": "cpd19356",
        "inchikey": "RMSITXIMTOOGNZ-IYFCKDFNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 642.0,
        "name": "Cannabisin E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.93;1:13:18.48;1:14:13.09;1:22:10.16;1:33:9.63;1:37:15.53;1:47:9.12",
        "pkb": "1:14:-3.59;1:22:-5.10;1:33:-5.96;1:39:-0.39;1:47:-5.96",
        "smiles": "COc1cc([C@@H](O)[C@@H](Oc2ccc(/C=C/C(=O)NCCc3ccc(O)cc3)cc2OC)C(=O)NCCc2ccc(O)cc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabisin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Cannabisin F",
            "KEGG: C17910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 180.78,
        "deltagerr": 3.74,
        "formula": "C36H36N2O8",
        "id": "cpd19357",
        "inchikey": "JCUQMHMUDDMCSX-AADBSILNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Cannabisin F",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.69;1:19:15.59;1:29:9.08;1:36:10.05;1:45:9.56",
        "pkb": "1:21:-0.35;1:29:-5.96;1:36:-5.11;1:37:-4.90;1:45:-5.96;1:46:-1.49",
        "smiles": "COc1cc(/C=C(\\Oc2ccc(/C=C/C(=O)NCCc3ccc(O)cc3)cc2OC)C(=O)NCCc2ccc(O)cc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabisin G",
        "abstract_compound": null,
        "aliases": [
            "Name: Cannabisin G",
            "KEGG: C17911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 178.16,
        "deltagerr": 3.51,
        "formula": "C36H36N2O8",
        "id": "cpd19358",
        "inchikey": "FGAVHWSCPSBSMG-CZYCKNNWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Cannabisin G",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.48;1:13:15.96;1:26:10.29;1:29:15.25;1:38:9.03;1:46:9.85",
        "pkb": "1:8:-5.10;1:15:-0.15;1:19:-1.57;1:26:-5.10;1:38:-5.96;1:46:-5.96",
        "smiles": "COc1cc(/C=C(C(=O)NCCc2ccc(O)cc2)\\C(=C/c2ccc(O)c(OC)c2)C(=O)NCCc2ccc(O)cc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grandifloric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Grandifloric acid",
            "KEGG: C17956"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O3",
        "id": "cpd19359",
        "inchikey": "GVGJRXSJJHLPGZ-DZAVYMGKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Grandifloric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.71;1:22:4.70",
        "pkb": "1:19:-0.74",
        "smiles": "C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nebramycin factor 5'",
        "abstract_compound": null,
        "aliases": [
            "Name: 6''-O-carbamoyltobramycin; Nebramycin factor 5'; nebramycin 5'; nebramycin V'; nebramycin factor 5'",
            "KEGG: C18001",
            "MetaCyc: CPD-14158"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -327.05,
        "deltagerr": 3.87,
        "formula": "C19H43N6O10",
        "id": "cpd19360",
        "inchikey": "YPPFEJHOHNPKLT-PBSUHMDJSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "Nebramycin factor 5'",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.75;1:11:12.54;1:21:13.13",
        "pkb": "1:9:-3.48;1:10:9.71;1:11:-3.78;1:19:8.87;1:20:8.41;1:21:-3.63;1:30:9.26;1:32:7.53",
        "smiles": "NC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)C[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deltorphin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Deltorphin A; Dermenkephalin",
            "KEGG: C18010"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 385.66,
        "deltagerr": 3.69,
        "formula": "C44H63N10O10S2",
        "id": "cpd19361",
        "inchikey": "BHSURCCZOBVHJJ-NWOHMYAQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 954.0,
        "name": "Deltorphin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.25;1:9:12.73;1:15:3.61;1:21:13.49;1:33:11.74;1:66:9.51",
        "pkb": "1:48:6.70;1:59:7.77;1:66:-5.96",
        "smiles": "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricaine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Aminobenzoic acid; Tricaine; m-Aminobenzoate",
            "KEGG: C18090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.05,
        "deltagerr": 0.83,
        "formula": "C9H11NO2",
        "id": "cpd19362",
        "inchikey": "ZMCBYSBVJIMENC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Tricaine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.64;1:12:2.89",
        "smiles": "CCOC(=O)c1cccc(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-ristosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-2,3,6-trideoxy-L-allose; dTDP-3-amino-2,3,6-trideoxy-L-ribo-hexose; dTDP-L-ristosamine",
            "KEGG: C18092",
            "MetaCyc: CPD-11909"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.88,
        "deltagerr": 1.52,
        "formula": "C16H26N3O13P2",
        "id": "cpd19363",
        "inchikey": "CEQVCLWWGAYCPR-KUJJACLUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "dTDP-L-ristosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.13;1:13:14.16;1:20:3.18;1:24:1.74;1:34:13.47",
        "pkb": "1:3:-4.17;1:13:-3.24;1:27:-4.88;1:33:9.48;1:34:-3.40",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH3+])[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iopodic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Iopodic acid",
            "KEGG: C18093"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 55.62,
        "deltagerr": 5.31,
        "formula": "C12H12I3N2O2",
        "id": "cpd19364",
        "inchikey": "YQNFBOJPTAXAKV-OMCISZLKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "Iopodic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:1.99",
        "pkb": "1:10:4.16;1:12:-8.06",
        "smiles": "CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-arabinofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-L-arabinofuranose; UDP-beta-L-arabinofuranose",
            "AraCyc: CPD-12511",
            "CornCyc: CPD-12511",
            "KEGG: C18094",
            "MetaCyc: CPD-12511",
            "PlantCyc: CPD-12511"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -520.57,
        "deltagerr": 1.27,
        "formula": "C14H20N2O16P2",
        "id": "cpd19365",
        "inchikey": "QGNZSCRNMXQWNR-IAZOVDBXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "UDP-L-arabinofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.75;1:10:9.70;1:14:13.66;1:20:3.18;1:24:1.73;1:31:12.12;1:33:14.85;1:34:14.19",
        "pkb": "1:9:-3.79;1:14:-3.66;1:31:-3.96;1:33:-2.98;1:34:-3.68",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deltorphin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Deltorphin B; Deltorphin II",
            "KEGG: C18095"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 244.36,
        "deltagerr": 3.12,
        "formula": "C38H54N8O10",
        "id": "cpd19366",
        "inchikey": "NUNBRHVOPFWRRG-RCEFDBTISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 782.0,
        "name": "Deltorphin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:11:13.19;1:17:12.66;1:21:11.75;1:32:13.70;1:39:12.22;1:56:3.77",
        "pkb": "1:7:-5.96;1:13:7.73",
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deltorphin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Deltorphin C; Deltorphin I",
            "KEGG: C18097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 223.2,
        "deltagerr": 3.11,
        "formula": "C37H52N8O10",
        "id": "cpd19367",
        "inchikey": "CJAORFIPPWIGPG-QXYJMILXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 768.0,
        "name": "Deltorphin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.51;1:12:11.72;1:17:12.53;1:21:13.43;1:32:12.96;1:36:3.77;1:40:12.15",
        "pkb": "1:7:-5.96;1:11:7.73",
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primary fluorescent chlorophyll catabolite",
        "abstract_compound": null,
        "aliases": [
            "Name: (82R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-82-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-81,19(16H)-dione; Primary fluorescent chlorophyll catabolite; pFCC; primary fluorescent chlorophyll catabolite",
            "AraCyc: CPD-7064",
            "BrachyCyc: CPD-7064",
            "ChlamyCyc: CPD-7064",
            "KEGG: C18098",
            "MetaCyc: CPD-7064"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -71.45,
        "deltagerr": 5.08,
        "formula": "C35H39N4O7",
        "id": "cpd19368",
        "inchikey": "ULSSSZOYSMVFIJ-HWFCZISLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "Primary fluorescent chlorophyll catabolite",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.49;1:11:13.47;1:16:16.15;1:19:17.06;1:34:3.82;1:38:12.11",
        "pkb": "1:9:5.44;1:46:-0.37",
        "smiles": "C=CC1=C(C)C(CC2=N/C(=C3\\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)C3C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,7,8-Pentachlorodibenzodioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,7,8-PeCDD; 1,2,3,7,8-Pentachlorodibenzo-p-dioxin; 1,2,3,7,8-Pentachlorodibenzodioxin; PCDD 54",
            "KEGG: C18099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.84,
        "deltagerr": 2.14,
        "formula": "C12H3Cl5O2",
        "id": "cpd19369",
        "inchikey": "FSPZPQQWDODWAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "1,2,3,7,8-Pentachlorodibenzodioxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.25;1:5:-3.51",
        "smiles": "Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,7,8-Hexachlorodibenzodioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin; 1,2,3,4,7,8-Hexachlorodibenzodioxin; 1,2,3,4,7,8-HxCDD; PCDD 66",
            "KEGG: C18100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.09,
        "deltagerr": 2.25,
        "formula": "C12H2Cl6O2",
        "id": "cpd19370",
        "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "1,2,3,4,7,8-Hexachlorodibenzodioxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.52;1:5:-4.27",
        "smiles": "Clc1cc2c(cc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,6,7,8-Hexachlorodibenzodioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,6,7,8-Hexachlorodibenzo-p-dioxin; 1,2,3,6,7,8-Hexachlorodibenzodioxin; 1,2,3,6,7,8-HxCDD; PCDD 67",
            "KEGG: C18101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.09,
        "deltagerr": 2.25,
        "formula": "C12H2Cl6O2",
        "id": "cpd19371",
        "inchikey": "YCLUIPQDHHPDJJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "1,2,3,6,7,8-Hexachlorodibenzodioxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.52;1:5:-4.27",
        "smiles": "Clc1cc2c(c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,7,8,9-Hexachlorodibenzodioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin; 1,2,3,7,8,9-Hexachlorodibenzodioxin; 1,2,3,7,8,9-HxCDD; PCDD 70",
            "KEGG: C18102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.09,
        "deltagerr": 2.25,
        "formula": "C12H2Cl6O2",
        "id": "cpd19372",
        "inchikey": "LGIRBUBHIWTVCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "1,2,3,7,8,9-Hexachlorodibenzodioxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.27;1:5:-3.52",
        "smiles": "Clc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,6,7,8-Heptachlorodibenzodioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin; 1,2,3,4,6,7,8-Heptachlorodibenzodioxin; 1,2,3,4,6,7,8-HpCDD; PCDD 73",
            "KEGG: C18103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.33,
        "deltagerr": 2.38,
        "formula": "C12HCl7O2",
        "id": "cpd19373",
        "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "1,2,3,4,6,7,8-Heptachlorodibenzodioxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.54;1:5:-4.29",
        "smiles": "Clc1cc2c(c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,7,8-Tetrachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,7,8-TCDF; 2,3,7,8-Tetrachlorodibenzofuran; PCDF 83",
            "KEGG: C18104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.37,
        "deltagerr": 3.47,
        "formula": "C12H4Cl4O",
        "id": "cpd19374",
        "inchikey": "KSMVNVHUTQZITP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "2,3,7,8-Tetrachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-2.96",
        "smiles": "Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,7,8-Pentachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,7,8-PeCDF; 1,2,3,7,8-Pentachlorodibenzofuran; PCDF 94",
            "KEGG: C18105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.93,
        "deltagerr": 3.88,
        "formula": "C12H3Cl5O",
        "id": "cpd19375",
        "inchikey": "SBMIVUVRFPGOEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "1,2,3,7,8-Pentachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-2.96",
        "smiles": "Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,7,8-Pentachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,7,8-PeCDF; 2,3,4,7,8-Pentachlorodibenzofuran; PCDF 114",
            "KEGG: C18106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.93,
        "deltagerr": 3.88,
        "formula": "C12H3Cl5O",
        "id": "cpd19376",
        "inchikey": "OGBQILNBLMPPDP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "2,3,4,7,8-Pentachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.00",
        "smiles": "Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,7,8-Hexachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,7,8-Hexachlorodibenzofuran; 1,2,3,4,7,8-HxCDF; PCDF 118",
            "KEGG: C18107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.49,
        "deltagerr": 4.34,
        "formula": "C12H2Cl6O",
        "id": "cpd19377",
        "inchikey": "LVYBAQIVPKCOEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "1,2,3,4,7,8-Hexachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.00",
        "smiles": "Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,7,8,9-Hexachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,7,8,9-Hexachlorodibenzofuran; 1,2,3,7,8,9-HxCDF; PCDF 124",
            "KEGG: C18108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.49,
        "deltagerr": 4.34,
        "formula": "C12H2Cl6O",
        "id": "cpd19378",
        "inchikey": "PYUSJFJVDVSXIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "1,2,3,7,8,9-Hexachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-2.96",
        "smiles": "Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,6,7,8-Hexachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,6,7,8-Hexachlorodibenzofuran; 1,2,3,6,7,8-HxCDF; PCDF 121",
            "KEGG: C18109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.49,
        "deltagerr": 4.34,
        "formula": "C12H2Cl6O",
        "id": "cpd19379",
        "inchikey": "JEYJJJXOFWNEHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "1,2,3,6,7,8-Hexachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.00",
        "smiles": "Clc1cc2c(oc3cc(Cl)c(Cl)c(Cl)c32)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,6,7,8-Hexachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,6,7,8-Hexachlorodibenzofuran; 2,3,4,6,7,8-HxCDF; PCDF 130",
            "KEGG: C18110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.49,
        "deltagerr": 4.34,
        "formula": "C12H2Cl6O",
        "id": "cpd19380",
        "inchikey": "XTAHLACQOVXINQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "2,3,4,6,7,8-Hexachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.04",
        "smiles": "Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)cc32)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,6,7,8-Heptachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,6,7,8-Heptachlorodibenzofuran; 1,2,3,4,6,7,8-HpCDF; PCDF 131",
            "KEGG: C18111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.05,
        "deltagerr": 4.85,
        "formula": "C12HCl7O",
        "id": "cpd19381",
        "inchikey": "WDMKCPIVJOGHBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "1,2,3,4,6,7,8-Heptachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.04",
        "smiles": "Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,7,8,9-Heptachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,7,8,9-Heptachlorodibenzofuran; 1,2,3,4,7,8,9-HpCDF; PCDF 134",
            "KEGG: C18112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.05,
        "deltagerr": 4.85,
        "formula": "C12HCl7O",
        "id": "cpd19382",
        "inchikey": "VEZCTZWLJYWARH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "1,2,3,4,7,8,9-Heptachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.00",
        "smiles": "Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,6,7,8,9-Octachlorodibenzofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,6,7,8,9-Octachlorodibenzofuran; OCDF; Octachlorodibenzofuran; PCDF 135",
            "KEGG: C18113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.39,
        "deltagerr": 5.39,
        "formula": "C12Cl8O",
        "id": "cpd19383",
        "inchikey": "RHIROFAGUQOFLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "1,2,3,4,6,7,8,9-Octachlorodibenzofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.03",
        "smiles": "Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,4',5-Tetrachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,4',5-Tetrachlorobiphenyl; PCB 81",
            "KEGG: C18114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.01,
        "deltagerr": 0.7,
        "formula": "C12H6Cl4",
        "id": "cpd19384",
        "inchikey": "BHWVLZJTVIYLIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "3,4,4',5-Tetrachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,5,3',4',5'-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5,3',4',5'-Hexachlorobiphenyl; PCB 169",
            "KEGG: C18115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd19385",
        "inchikey": "ZHLICBPIXDOFFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "3,4,5,3',4',5'-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,3',4'-Pentachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,3',4'-Pentachlorobiphenyl; PCB 105",
            "KEGG: C18116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.76,
        "deltagerr": 0.73,
        "formula": "C12H5Cl5",
        "id": "cpd19386",
        "inchikey": "WIDHRBRBACOVOY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,3,4,3',4'-Pentachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,4',5-Pentachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,4',5-Pentachlorobiphenyl; PCB 114",
            "KEGG: C18117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.76,
        "deltagerr": 0.73,
        "formula": "C12H5Cl5",
        "id": "cpd19387",
        "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,3,4,4',5-Pentachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3',4,4',5-Pentachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3',4,4',5-Pentachlorobiphenyl; PCB 118",
            "KEGG: C18118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.76,
        "deltagerr": 0.73,
        "formula": "C12H5Cl5",
        "id": "cpd19388",
        "inchikey": "IUTPYMGCWINGEY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,3',4,4',5-Pentachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3',4,4',5'-Pentachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3',4,4',5'-Pentachlorobiphenyl; PCB 123",
            "KEGG: C18119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.76,
        "deltagerr": 0.73,
        "formula": "C12H5Cl5",
        "id": "cpd19389",
        "inchikey": "YAHNWSSFXMVPOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,3',4,4',5'-Pentachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,3',4,4',5-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,3',4,4',5-Hexachlorobiphenyl; PCB 156",
            "KEGG: C18120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd19390",
        "inchikey": "LCXMEXLGMKFLQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2,3,3',4,4',5-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,3',4,4',5'-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,3',4,4',5'-Hexachlorobiphenyl; PCB 157",
            "KEGG: C18121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd19391",
        "inchikey": "YTWXDQVNPCIEOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2,3,3',4,4',5'-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3',4,4',5,5'-Hexachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3',4,4',5,5'-Hexachlorobiphenyl; PCB 167",
            "KEGG: C18122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 0.83,
        "formula": "C12H4Cl6",
        "id": "cpd19392",
        "inchikey": "AZXHAWRMEPZSSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2,3',4,4',5,5'-Hexachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,3',4,4',5,5'-Heptachlorobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,3',4,4',5,5'-Heptachlorobiphenyl; PCB 189",
            "KEGG: C18123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.28,
        "deltagerr": 0.98,
        "formula": "C12H3Cl7",
        "id": "cpd19393",
        "inchikey": "XUAWBXBYHDRROL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "2,3,3',4,4',5,5'-Heptachlorobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Endrin",
            "KEGG: C18124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8Cl6O",
        "id": "cpd19394",
        "inchikey": "DFBKLUNHFCTMDC-QINJUESRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Endrin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-4.21",
        "smiles": "ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C5OC54)[C@@H]3[C@@]1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acyl-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoserine",
            "KEGG: C18125"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO9PR",
        "id": "cpd19395",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1-Acyl-sn-glycero-3-phosphoserine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.21;1:12:13.66;1:14:1.51",
        "pkb": "1:11:9.38;1:12:-3.40;1:18:-5.26",
        "smiles": "*C(=O)OCC(O)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acyl-sn-glycero-3-phosphoglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoglycerol",
            "KEGG: C18126"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13O9PR",
        "id": "cpd19396",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1-Acyl-sn-glycero-3-phosphoglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.89;1:10:13.35;1:13:13.95;1:15:15.57",
        "pkb": "1:10:-3.40;1:13:-3.39;1:15:-2.97;1:17:-5.26",
        "smiles": "*C(=O)OCC(O)COP(=O)([O-])OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Funaltrexamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-FNA; beta-Funaltrexamine",
            "KEGG: C18127"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H31N2O6",
        "id": "cpd19397",
        "inchikey": "PQKHESYTSKMWFP-WZJCLRDWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "beta-Funaltrexamine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.41;1:20:10.29;1:21:13.61",
        "pkb": "1:10:-5.53;1:16:9.51;1:20:-5.08;1:21:-3.41;1:28:-0.46;1:33:-8.19",
        "smiles": "COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naltrindole",
        "abstract_compound": null,
        "aliases": [
            "Name: NTI; Naltrindole",
            "KEGG: C18128"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H27N2O3",
        "id": "cpd19398",
        "inchikey": "WIYUZYBFCWCCQJ-IFKAHUTRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Naltrindole",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.13;1:20:13.43;1:31:16.18",
        "pkb": "1:10:-5.48;1:16:8.64;1:19:-5.08;1:20:-3.50",
        "smiles": "Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monolysocardiolipin",
        "abstract_compound": null,
        "aliases": [
            "Name: MLCL; Monolysocardiolipin",
            "KEGG: C18129"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17O16P2R3",
        "id": "cpd19399",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Monolysocardiolipin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:1.59;1:13:13.97;1:24:2.19;1:28:13.37",
        "pkb": "1:13:-3.41;1:17:-5.74;1:21:-5.26;1:28:-3.40;1:32:-4.78",
        "smiles": "*C(=O)OCC(O)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(*)=O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norbinaltorphimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Norbinaltorphimine; norBNI",
            "KEGG: C18130"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H45N3O6",
        "id": "cpd19400",
        "inchikey": "APSUXPSYBJVPPS-YAUKWVCOSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 661.0,
        "name": "Norbinaltorphimine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.84;1:20:13.13;1:27:17.34;1:44:10.42;1:45:13.74",
        "pkb": "1:10:-5.53;1:16:8.74;1:19:-5.08;1:20:-3.49;1:42:8.15;1:44:-5.08;1:45:-3.49",
        "smiles": "Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[NH+]2CC1CC1)[C@H]5O4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Geranyl-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-geranyl-4-hydroxybenzoate; Geranyl-hydroxybenzoate; geranyl-4-hydroxybenzoate; geranyl-hydroxybenzoate; geranyl-p-hydroxybenzoate",
            "KEGG: C18131",
            "MetaCyc: CPD-9318",
            "PlantCyc: CPD-9318"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 155.75,
        "deltagerr": 1.43,
        "formula": "C17H21O3",
        "id": "cpd19401",
        "inchikey": "HKIMBCGCVPYUTJ-NTUHNPAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Geranyl-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.35;1:10:9.48",
        "pkb": "1:10:-6.11",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3''-Hydroxy-geranylhydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3''-Hydroxy-geranylhydroquinone; 3''-hydroxy-geranylhydroquinone",
            "KEGG: C18132",
            "MetaCyc: CPD-9320",
            "PlantCyc: CPD-9320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.69,
        "deltagerr": 1.54,
        "formula": "C16H22O3",
        "id": "cpd19402",
        "inchikey": "JIPPNUPHXUEYHJ-MLPAPPSSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "3''-Hydroxy-geranylhydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.42;1:8:9.53;1:14:15.16",
        "pkb": "1:7:-5.89;1:8:-5.94;1:14:-2.73",
        "smiles": "CC(C)=CCC/C(=C/Cc1cc(O)ccc1O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxyshikonin",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxyshikonin; deoxyshikonin",
            "KEGG: C18133",
            "MetaCyc: CPD-9321",
            "PlantCyc: CPD-9321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.39,
        "deltagerr": 2.87,
        "formula": "C16H16O4",
        "id": "cpd19403",
        "inchikey": "VOMDIEGPEURZJO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Deoxyshikonin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.52;1:12:10.31",
        "pkb": "1:11:-5.57;1:12:-5.56;1:13:-7.33;1:14:-9.28",
        "smiles": "CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroechinofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroechinofuran",
            "KEGG: C18134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.97,
        "deltagerr": 2.2,
        "formula": "C16H18O3",
        "id": "cpd19404",
        "inchikey": "MQVIMAJNAQWVSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Dihydroechinofuran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.38",
        "pkb": "1:7:-9.11;1:19:-4.23",
        "smiles": "CC(C)=CCCC1=CC(C2=CC(=O)C=CC2=O)OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroshikonofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroshikonofuran",
            "KEGG: C18135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.68,
        "deltagerr": 1.77,
        "formula": "C16H20O3",
        "id": "cpd19405",
        "inchikey": "RLSJCCIBFMIPMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Dihydroshikonofuran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.25;1:8:9.32",
        "pkb": "1:7:-5.90;1:8:-5.99;1:19:-4.23",
        "smiles": "CC(C)=CCCC1=CC(c2cc(O)ccc2O)OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2''-Adenylylgentamicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-Adenylylgentamicin A",
            "KEGG: C18136"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -505.66,
        "deltagerr": 5.75,
        "formula": "C28H51N9O16P",
        "id": "cpd19406",
        "inchikey": "VNYFJZQRMVOPNW-SWPLHRKISA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 797.0,
        "name": "2''-Adenylylgentamicin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:52:1.77",
        "pkb": "1:14:9.71;1:16:7.48;1:18:9.13;1:27:8.19;1:37:-7.46;1:40:-1.05;1:46:3.94",
        "smiles": "C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4',5,5'-Hexabromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4',5,5'-Hexabromodiphenyl ether; BDE 153",
            "KEGG: C18137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.98,
        "deltagerr": 6.26,
        "formula": "C12H4Br6O",
        "id": "cpd19407",
        "inchikey": "RZXIRSKYBISPGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.0,
        "name": "2,2',4,4',5,5'-Hexabromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.76",
        "smiles": "Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4',5,6'-Hexabromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4',5,6'-Hexabromodiphenyl ether; BDE 154; PBDE 154",
            "KEGG: C18138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.98,
        "deltagerr": 6.26,
        "formula": "C12H4Br6O",
        "id": "cpd19408",
        "inchikey": "VHNPZYZQKWIWOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.0,
        "name": "2,2',4,4',5,6'-Hexabromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.78",
        "smiles": "Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3',4',5,6'-Heptabromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,5-Tetrabromo-4-(2,3,5-tribromophenoxy)-benzene; 2,2',3,3',4',5,6'-Heptabromodiphenyl ether; BDE 175",
            "KEGG: C18139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.41,
        "deltagerr": 7.36,
        "formula": "C12H3Br7O",
        "id": "cpd19409",
        "inchikey": "YATZWTXATDYQCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.0,
        "name": "2,2',3,3',4',5,6'-Heptabromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.79",
        "smiles": "Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,4,4',5',6-Heptabromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,5-Tetrabromo-4-(2,4,5-tribromophenoxy)-benzene; 2,2',3,4,4',5',6-Heptabromodiphenyl ether; BDE 183",
            "KEGG: C18140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.41,
        "deltagerr": 7.36,
        "formula": "C12H3Br7O",
        "id": "cpd19410",
        "inchikey": "ILPSCQCLBHQUEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.0,
        "name": "2,2',3,4,4',5',6-Heptabromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.78",
        "smiles": "Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentachlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,5-Pentachlorobenzene; PCB; Pentachlorobenzene",
            "KEGG: C18141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.65,
        "deltagerr": 0.71,
        "formula": "C6HCl5",
        "id": "cpd19411",
        "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Pentachlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perfluorooctanesulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: PFOS; Perfluorooctanesulfonic acid; Perfluorooctylsulfonic acid",
            "KEGG: C18142"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8F17O3S",
        "id": "cpd19412",
        "inchikey": "YFSUTJLHUFNCNZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "Perfluorooctanesulfonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:-3.32",
        "pkb": "",
        "smiles": "O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perfluorooctylsulfonyl fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: Perfluorooctylsulfonyl fluoride",
            "KEGG: C18143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8F18O2S",
        "id": "cpd19413",
        "inchikey": "BHFJBHMTEDLICO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "Perfluorooctylsulfonyl fluoride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metiram",
        "abstract_compound": null,
        "aliases": [
            "Name: Metiram",
            "KEGG: C18144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19414",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Metiram",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Nonachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-Nonachlor",
            "KEGG: C18145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.59,
        "deltagerr": 9.95,
        "formula": "C10H5Cl9",
        "id": "cpd19415",
        "inchikey": "OCHOKXCPKDPNQU-FLVMBEMLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "trans-Nonachlor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H](Cl)C(Cl)[C@@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxychlordane",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxychlordane",
            "KEGG: C18146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.66,
        "deltagerr": 12.9,
        "formula": "C10H4Cl8O",
        "id": "cpd19416",
        "inchikey": "VWGNQYSIWFHEQU-IBAUKUMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "Oxychlordane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-4.35",
        "smiles": "ClC1=C(Cl)[C@]2(Cl)C3C(Cl)C4(Cl)OC4C3[C@@]1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Esfenvalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: Esfenvalerate",
            "KEGG: C18147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.4,
        "deltagerr": 5.55,
        "formula": "C25H22ClNO3",
        "id": "cpd19417",
        "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "Esfenvalerate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.64",
        "pkb": "1:7:-3.69;1:21:-7.19",
        "smiles": "CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octachlorostyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Octachlorostyrene",
            "KEGG: C18148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.24,
        "deltagerr": 3.83,
        "formula": "C8Cl8",
        "id": "cpd19418",
        "inchikey": "RUYUCCQRWINUHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Octachlorostyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tributyltin oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: TBTO; Tributyltin oxide",
            "KEGG: C18149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.61,
        "deltagerr": 0.99,
        "formula": "C24H54OSn2",
        "id": "cpd19419",
        "inchikey": "APQHKWPGGHMYKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Tributyltin oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-3.04",
        "smiles": "CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-Butylbenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: n-Butylbenzene",
            "KEGG: C18150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 170.56,
        "deltagerr": 0.71,
        "formula": "C10H14",
        "id": "cpd19420",
        "inchikey": "OCKPCBLVNKHBMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "n-Butylbenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7(1)-Hydroxychlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: 7(1)-Hydroxychlorophyll a; 7-Hydroxymethylchlorophyll a; 71-hydroxychlorophyll a; HMChl",
            "AraCyc: CPD-7016",
            "BrachyCyc: CPD-7016",
            "ChlamyCyc: CPD-7016",
            "KEGG: C18151",
            "MetaCyc: CPD-7016"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H73MgN4O6",
        "id": "cpd19421",
        "inchikey": "QGHLDVDZKNSEFX-IOBBVUIDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "7(1)-Hydroxychlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:40:11.66;1:45:14.90",
        "pkb": "1:9:4.74;1:19:2.73;1:35:-6.83;1:41:-8.40;1:43:-7.44;1:45:-2.84",
        "smiles": "C=Cc1c(C)c2n3c1/C=C1\\N=C(/C=c4/c(C)c5c(n4[Mg]3)=C(C3=N/C(=C\\2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C(=O)OC)C5=O)C(CC)=C1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Vinylbacteriochlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deacetyl-2-vinyl bacteriochlorophyllide a; 3-Deacetyl-3-vinylbacteriochlorophyllide a; 3-Vinylbacteriochlorophyllide a; 3-deacetyl-3-vinylbacteriochlorophyllide a; 3-vinyl-bacteriochlorophyllide a",
            "KEGG: C18152",
            "MetaCyc: CPD-9097"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H35MgN4O5",
        "id": "cpd19422",
        "inchikey": "AVEDVDGOEJPOAB-OPCBFVLCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.0,
        "name": "3-Vinylbacteriochlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.63;1:40:11.67",
        "pkb": "1:9:4.76;1:19:6.59;1:41:-8.42;1:43:-7.25",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)[O-])[C@@H](C(=O)OC)C5=O)C(CC)C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyethylbacteriochlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyethylbacteriochlorophyllide a",
            "KEGG: C18153"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H37MgN4O6",
        "id": "cpd19423",
        "inchikey": "NYDYYMZNENQZAP-OFTKYRGTSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "3-Hydroxyethylbacteriochlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.63;1:40:11.67;1:46:14.88",
        "pkb": "1:9:4.76;1:19:6.59;1:41:-8.42;1:43:-7.25;1:46:-2.85",
        "smiles": "CCC1/C2=C/c3c(C)c4c5n3[Mg]n3/c(c(C)c(C(C)O)/c3=C/C(=N2)C1C)=C\\C1=N/C(=C\\5[C@@H](C(=O)OC)C4=O)[C@@H](CCC(=O)[O-])[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyethylchlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-devinyl-2-hydroxyethylchlorophyllide a; 3-Hydroxyethylchlorophyllide a; 3-devinyl-3-(1-hydroxyethyl)chlorophyllide a; 3-hydroxyethylchlorophyllide a",
            "KEGG: C18154",
            "MetaCyc: CPD-9064"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H35MgN4O6",
        "id": "cpd19424",
        "inchikey": "XHIUJNYELFMQPP-MKOLCNDBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 633.0,
        "name": "3-Hydroxyethylchlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.74;1:40:11.66;1:46:14.88",
        "pkb": "1:9:4.78;1:19:2.99;1:41:-8.38;1:43:-7.25;1:46:-2.85",
        "smiles": "CCC1=C(C)C2=N/C1=C\\c1c(C)c3c4n1[Mg]n1/c(c(C)c(C(C)O)/c1=C/2)=C\\C1=N/C(=C\\4[C@@H](C(=O)OC)C3=O)[C@@H](CCC(=O)[O-])[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacteriochlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacteriochlorophyllide a; bacteriochlorophyllide a",
            "KEGG: C18155",
            "MetaCyc: CPD-9066"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H35MgN4O6",
        "id": "cpd19425",
        "inchikey": "PSDHRHYLLJOFOB-UJPFUILDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 633.0,
        "name": "Bacteriochlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:28:15.95;1:35:3.61;1:40:11.67",
        "pkb": "1:9:4.76;1:19:6.58;1:41:-8.47;1:43:-7.07;1:46:-7.67",
        "smiles": "CCC1/C2=C/c3c(C)c4c5n3[Mg]n3/c(c(C)c(C(C)=O)/c3=C/C(=N2)C1C)=C\\C1=N/C(=C\\5[C@@H](C(=O)OC)C4=O)[C@@H](CCC(=O)[O-])[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacteriochlorophyllide b",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacteriochlorophyllide b",
            "KEGG: C18156"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H33MgN4O6",
        "id": "cpd19426",
        "inchikey": "PHSJREAVLQHRMS-QKPRITNQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.0,
        "name": "Bacteriochlorophyllide b",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.85;1:28:15.99;1:35:3.35;1:40:11.63",
        "pkb": "1:9:4.80;1:19:3.92;1:43:-7.11;1:46:-7.74",
        "smiles": "C/C=C1C2=C\\c3c(C)c4c5n3[Mg]n3/c(c(C)c(C(C)=O)/c3=C/C(=N\\2)C\\1C)=C\\C1=N/C(=C\\5[C@@H](C(=O)OC)C4=O)[C@@H](CCC(=O)[O-])[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Vinylbacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Vinylbacteriochlorophyllide d",
            "KEGG: C18157"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H31MgN4O3",
        "id": "cpd19427",
        "inchikey": "BJEMYNDCFDVJRP-PVMVIUQGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "3-Vinylbacteriochlorophyllide d",
        "notes": [
            "GC"
        ],
        "pka": "1:35:3.86;1:40:13.51",
        "pkb": "1:9:4.88;1:19:3.03;1:41:-7.85",
        "smiles": "C=Cc1c(C)/c2n3/c1=C\\C1=N/C(=C\\c4c(C)c5c(n4[Mg]3)/C(=C3\\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)[O-])CC5=O)C(CC)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Oxosparteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Oxosparteine",
            "KEGG: C18158"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O",
        "id": "cpd19428",
        "inchikey": "YQMWQSMYVPLYDI-CLRIEMFWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "17-Oxosparteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:8.88;1:17:0.21",
        "smiles": "O=C1C2CC(C[NH+]3CCCC[C@H]23)[C@@H]2CCCCN12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyplatillen",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyplatillen",
            "KEGG: C18159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19429",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polyplatillen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacteriochlorophyllide d",
            "KEGG: C18160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H25MgN4O4R2",
        "id": "cpd19430",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bacteriochlorophyllide d",
        "notes": [
            "GC"
        ],
        "pka": "1:34:3.21;1:39:14.36;1:41:15.04",
        "pkb": "1:9:4.87;1:19:3.82;1:40:-7.78;1:41:-2.85",
        "smiles": "[1*]C1=C(C)C2=N/C1=C\\c1c([2*])c3c4n1[Mg]n1/c(c(C)c(C(C)O)/c1=C/2)=C\\C1=N/C(=C\\4CC3=O)[C@@H](CCC(=O)[O-])[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacteriochlorophyllide c",
            "KEGG: C18161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H27MgN4O4R2",
        "id": "cpd19431",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bacteriochlorophyllide c",
        "notes": [
            "GC"
        ],
        "pka": "1:34:3.25;1:39:14.38;1:41:15.05",
        "pkb": "1:9:4.98;1:19:3.85;1:40:-7.78;1:41:-2.85",
        "smiles": "[1*]C1=C(C)C2=N/C1=C\\c1c([2*])c3c4n1[Mg]n1/c(c(C(C)O)c(C)/c1=C(\\C)C1=N/C(=C\\4CC3=O)[C@@H](CCC(=O)[O-])[C@@H]1C)=C\\2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacteriochlorophyll d",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacteriochlorophyll d",
            "KEGG: C18162"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H50MgN4O4R2",
        "id": "cpd19432",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bacteriochlorophyll d",
        "notes": [
            "GC"
        ],
        "pka": "1:39:14.36;1:41:15.04",
        "pkb": "1:9:4.85;1:19:3.63;1:34:-6.97;1:40:-7.85;1:41:-2.85",
        "smiles": "[1*]C1=C(C)C2=N/C1=C\\c1c([2*])c3c4n1[Mg]n1/c(c(C)c(C(C)O)/c1=C/2)=C\\C1=N/C(=C\\4CC3=O)[C@@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bacteriochlorophyll c",
        "abstract_compound": null,
        "aliases": [
            "Name: Bacteriochlorophyll c",
            "KEGG: C18163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H52MgN4O4R2",
        "id": "cpd19433",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bacteriochlorophyll c",
        "notes": [
            "GC"
        ],
        "pka": "1:39:14.38;1:41:15.05",
        "pkb": "1:9:4.96;1:19:3.64;1:34:-6.97;1:40:-7.85;1:41:-2.85",
        "smiles": "[1*]C1=C(C)C2=N/C1=C\\c1c([2*])c3c4n1[Mg]n1/c(c(C(C)O)c(C)/c1=C(\\C)C1=N/C(=C\\4CC3=O)[C@@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]1C)=C\\2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxymiroestrol",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxymiroestrol",
            "KEGG: C18164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22O5",
        "id": "cpd19434",
        "inchikey": "AZKZPXFWTQSDET-CAXYJRAJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Deoxymiroestrol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.22;1:19:9.38;1:23:14.73;1:24:13.37",
        "pkb": "1:7:-5.26;1:19:-5.72;1:22:-7.57;1:23:-3.35;1:24:-3.40",
        "smiles": "CC1(C)[C@H]2C(=COc3cc(O)ccc32)[C@@H]2C(=O)C[C@@]3(O)C[C@@H]1[C@H]2[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enterolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Enterolactone",
            "KEGG: C18165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.44,
        "deltagerr": 1.59,
        "formula": "C18H18O4",
        "id": "cpd19435",
        "inchikey": "HVDGDHBAMCBBLR-PBHICJAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Enterolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.16;1:22:9.77",
        "pkb": "1:20:-7.08;1:21:-5.96;1:22:-5.96",
        "smiles": "O=C1OC[C@@H](Cc2cccc(O)c2)[C@@H]1Cc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enterodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Enterodiol",
            "KEGG: C18166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.69,
        "deltagerr": 1.4,
        "formula": "C18H22O4",
        "id": "cpd19436",
        "inchikey": "DWONJCNDULPHLV-HOTGVXAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Enterodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.15;1:20:15.75;1:21:9.79;1:22:10.40",
        "pkb": "1:19:-2.60;1:20:-2.60;1:21:-5.48;1:22:-5.48",
        "smiles": "OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secoisolariciresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Secoisolariciresinol; (-)-secoisolariciresinol; 8R,8'R-secoisolariciresinol; RR-secoisolariciresinol; Secoisolariciresinol",
            "AraCyc: CPD-8909",
            "CornCyc: CPD-8909",
            "KEGG: C18167",
            "MetaCyc: CPD-8909",
            "PlantCyc: CPD-8909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.83,
        "deltagerr": 2.25,
        "formula": "C20H26O6",
        "id": "cpd19437",
        "inchikey": "PUETUDUXMCLALY-HOTGVXAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Secoisolariciresinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.57;1:22:9.96;1:25:15.15;1:26:15.75",
        "pkb": "1:17:-5.06;1:18:-4.59;1:20:-5.19;1:22:-5.06;1:25:-2.60;1:26:-2.60",
        "smiles": "COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacylglycerylhomoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: DGHS; Diacylglycerylhomoserine",
            "KEGG: C18168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13NO7R2",
        "id": "cpd19438",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Diacylglycerylhomoserine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:1.28",
        "pkb": "1:1:-4.23;1:8:-5.59;1:11:-5.03;1:18:9.46",
        "smiles": "*C(=O)OCC(COCCC([NH3+])C(=O)[O-])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diacylglyceryl-N,N,N-trimethylhomoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: DGTS; Diacylglyceryl-N,N,N-trimethylhomoserine",
            "JM_Creinhardtii: DGTS",
            "KEGG: C18169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19NO7R2",
        "id": "cpd19439",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Diacylglyceryl-N,N,N-trimethylhomoserine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:2.55",
        "pkb": "1:1:-4.08;1:8:-5.59;1:11:-5.01",
        "smiles": "*C(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Acetamidopropanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acetamidopropanal; 3-acetamidopropanal; N-(3-oxopropyl)acetamide",
            "AraCyc: CPD-10687",
            "CornCyc: CPD-10687",
            "KEGG: C18170",
            "MetaCyc: CPD-10687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.4,
        "deltagerr": 0.47,
        "formula": "C5H9NO2",
        "id": "cpd19440",
        "inchikey": "ARJPPNFIEQKVBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "3-Acetamidopropanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.98;1:4:15.76",
        "pkb": "1:5:-7.04;1:8:-1.57",
        "smiles": "CC(=O)NCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resolvin E1",
        "abstract_compound": null,
        "aliases": [
            "Name: 5S,12R,18R-Trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid; 5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoate; Resolvin E1; resolvin E1",
            "KEGG: C18171",
            "MetaCyc: CPD66-57"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 204.79,
        "deltagerr": 1.82,
        "formula": "C20H29O5",
        "id": "cpd19441",
        "inchikey": "AOPOCGPBAIARAV-OTBJXLELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Resolvin E1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.65;1:9:17.87;1:17:17.79;1:25:17.61",
        "pkb": "1:9:-1.11;1:17:-1.59;1:25:-2.07",
        "smiles": "CC[C@@H](O)/C=C/C=C\\C[C@@H](O)/C=C/C=C/C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxyspermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-[(4-aminobutyl)amino]-butanoic acid; Carboxyspermidine; carboxyspermidine",
            "KEGG: C18172",
            "MetaCyc: CPD-10012"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -74.85,
        "deltagerr": 1.13,
        "formula": "C8H21N3O2",
        "id": "cpd19442",
        "inchikey": "PUDIBYZCMYMCQI-ZETCQYMHSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "Carboxyspermidine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.57",
        "pkb": "1:1:10.66;1:9:7.58;1:10:10.01",
        "smiles": "[NH3+]CCC[NH2+]CCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resolvin E2",
        "abstract_compound": null,
        "aliases": [
            "Name: 5S,18R-Dihydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid; 5S,18R-dihydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoate; 5S,7E,9E,11E,14E,16E,18R)-5,18dihydroxyicosa-7,9,11,14,16-pentaenoate; Resolvin E2; resolvin E2",
            "KEGG: C18173",
            "MetaCyc: CPD66-58"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 243.15,
        "deltagerr": 1.87,
        "formula": "C20H29O4",
        "id": "cpd19443",
        "inchikey": "KPRHYAOSTOHNQA-NNQKPOSRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Resolvin E2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.58;1:8:17.87;1:24:17.61",
        "pkb": "1:8:-1.30;1:24:-1.91",
        "smiles": "CC[C@@H](O)/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxynorspermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxynorspermidine; carboxynorspermidine",
            "KEGG: C18174",
            "MetaCyc: CPD-9995"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -76.47,
        "deltagerr": 1.09,
        "formula": "C7H19N3O2",
        "id": "cpd19444",
        "inchikey": "KFJYMJZJSUORBX-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "Carboxynorspermidine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:2.71",
        "pkb": "1:2:10.33;1:7:8.83;1:9:6.85",
        "smiles": "[NH3+]CCC[NH2+]CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Epoxy-18R-HEPE",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-{3-[(1E,3E,5E,8E,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaen-1-yl]oxiran-2-yl}butanoate; 5,6-Epoxy,18R-hydroxy-7E,9E,11Z,14Z,16E-eicosapentaenoic acid; 5,6-Epoxy-18R-HEPE; 5,6-epoxy,18R-hydroxy-eicosapentaenoate; 5,6-epoxy,18R-hydroxy-icosapentaenoate",
            "KEGG: C18175",
            "MetaCyc: CPD66-70"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 235.85,
        "deltagerr": 2.18,
        "formula": "C20H27O4",
        "id": "cpd19445",
        "inchikey": "ZPAJZAMPZXISSE-LZXXFFAVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "5,6-Epoxy-18R-HEPE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:17.61;1:16:4.49",
        "pkb": "1:10:-1.66;1:19:-4.23",
        "smiles": "CC[C@@H](O)/C=C/C=C\\C/C=C/C=C/C=C/C1OC1CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5S-Hydroperoxy-18R-HEPE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,6E,8E,11E,14E,16E,18R-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoate; 5S hydro(peroxy),18R-hydroxy-eicosapentaenoate; 5S hydro(peroxy),18R-hydroxy-icosapentaenoate; 5S-Hydroperoxy-18R-HEPE; 5S-Hydroperoxy-18R-hydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid",
            "KEGG: C18176",
            "MetaCyc: CPD66-69"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -54.71,
        "deltagerr": 2.68,
        "formula": "C20H29O5",
        "id": "cpd19446",
        "inchikey": "JIOJPWROWDJRKM-NNQKPOSRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "5S-Hydroperoxy-18R-HEPE",
        "notes": [
            "GC"
        ],
        "pka": "1:6:4.39;1:24:17.61;1:25:11.71",
        "pkb": "1:8:-5.10;1:24:-1.66;1:25:-4.24",
        "smiles": "CC[C@@H](O)/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18R-HEPE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5E,8E,11E,14E,16E,18R)-18-hydroperoxyicosa-5,8,11,14,16-pentaenoate; 18R-HEPE; 18R-Hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid; 18R-hydroxy-eicosapentaenoate; 18R-hydroxy-icosapentaenoate",
            "KEGG: C18177",
            "MetaCyc: CPD66-68"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.35,
        "deltagerr": 2.54,
        "formula": "C20H29O3",
        "id": "cpd19447",
        "inchikey": "LRWYBGFSVUBWMO-UAAZXLHOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "18R-HEPE",
        "notes": [
            "GC"
        ],
        "pka": "1:6:4.82;1:23:17.61",
        "pkb": "1:23:-1.66",
        "smiles": "CC[C@@H](O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resolvin D1",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7S,8R,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoate; 7S,8R,17S-Trihydroxydocosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid; 7S,8R,17S-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate; Resolvin D1; resolvin D1",
            "KEGG: C18178",
            "MetaCyc: CPD66-64"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 246.12,
        "deltagerr": 2.14,
        "formula": "C22H31O5",
        "id": "cpd19448",
        "inchikey": "OIWTWACQMDFHJG-CCFUIAGSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Resolvin D1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.47;1:16:15.11;1:17:13.63;1:27:17.72",
        "pkb": "1:16:-3.20;1:17:-3.32;1:27:-1.61",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\C=C\\C=C\\[C@@H](O)[C@@H](O)C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resolvin D2",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate; 7S,16R,17S-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoate; Resolvin D2; resolvin D2",
            "KEGG: C18179",
            "MetaCyc: CPD66-65"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 246.12,
        "deltagerr": 2.14,
        "formula": "C22H31O5",
        "id": "cpd19449",
        "inchikey": "IKFAUGXNBOBQDM-XFMPMKITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Resolvin D2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.64;1:21:13.63;1:22:15.11;1:27:17.72",
        "pkb": "1:21:-3.32;1:22:-3.20;1:27:-1.61",
        "smiles": "CC/C=C\\C[C@H](O)[C@H](O)/C=C/C=C/C=C\\C=C\\[C@@H](O)C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin; OCDD; Octachlorodibenzo-p-dioxin; PCDD 75",
            "KEGG: C18180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.58,
        "deltagerr": 2.52,
        "formula": "C12Cl8O2",
        "id": "cpd19450",
        "inchikey": "FOIBFBMSLDGNHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.56;1:10:-4.31",
        "smiles": "Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Growth hormone",
        "abstract_compound": null,
        "aliases": [
            "Name: GH; Growth hormone; Somatotropin",
            "KEGG: C18181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19451",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Growth hormone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroid stimulating hormone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pretiron; TSH; Thyreotrophic hormone; Thyroid stimulating hormone; Thyrotrophin",
            "KEGG: C18182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thyroid stimulating hormone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luteinizing hormone",
        "abstract_compound": null,
        "aliases": [
            "Name: ICSH; Interstitial cell stimulating hormone; LH; Luteinizing hormone",
            "KEGG: C18183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19453",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Luteinizing hormone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Follicle stimulating hormone",
        "abstract_compound": null,
        "aliases": [
            "Name: FSH; Follicle stimulating hormone; Follitropin",
            "KEGG: C18184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19454",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Follicle stimulating hormone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chorionic gonadotropin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chorionic gonadotropin",
            "KEGG: C18185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19455",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chorionic gonadotropin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gastrin-14",
        "abstract_compound": null,
        "aliases": [
            "Name: Gastrin-14; Minigastrin",
            "KEGG: C18186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19456",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Gastrin-14",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gastrin-34",
        "abstract_compound": null,
        "aliases": [
            "Name: Big gastrin; Gastrin-34",
            "KEGG: C18187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19457",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Gastrin-34",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leptin",
        "abstract_compound": null,
        "aliases": [
            "Name: Leptin",
            "KEGG: C18188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19458",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Leptin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adiponectin",
        "abstract_compound": null,
        "aliases": [
            "Name: Adiponectin",
            "KEGG: C18189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19459",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Adiponectin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resistin",
        "abstract_compound": null,
        "aliases": [
            "Name: Resistin",
            "KEGG: C18190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19460",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Resistin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Sophorosyloxydocosanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Sophorosyloxydocosanoic acid; 13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate; sophorosyloxydocosanoate",
            "EcoCyc: DIGLUCO-DOCOSANOATE",
            "KEGG: C18191",
            "MetaCyc: DIGLUCO-DOCOSANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 204.99,
        "deltagerr": 1.91,
        "formula": "C34H63O13",
        "id": "cpd19461",
        "inchikey": "OAKLJPBSRRDONB-FCILMWLFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 680.0,
        "name": "13-Sophorosyloxydocosanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.70;1:13:13.94;1:16:12.09;1:20:14.40;1:21:14.78;1:22:13.26;1:23:15.23;1:46:4.95",
        "pkb": "1:7:-3.69;1:13:-3.65;1:16:-3.95;1:20:-3.68;1:21:-2.98;1:22:-3.65;1:23:-2.98",
        "smiles": "CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin D4",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,7E)-(3S)-9,10-Seco-5,7,10(19)-ergostatrien-3-ol; 22-Dihydroergocalciferol; Vitamin D4",
            "KEGG: C18192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.69,
        "deltagerr": 7.53,
        "formula": "C28H46O",
        "id": "cpd19462",
        "inchikey": "DIPPFEXMRDPFBK-JPWDPSJFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Vitamin D4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.38",
        "pkb": "1:20:-1.32",
        "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vitamin D5",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,7E)-9,10-Secostigmasta-5,7,10(19)-trien-3beta-ol; Vitamin D5",
            "KEGG: C18193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.31,
        "deltagerr": 7.53,
        "formula": "C29H48O",
        "id": "cpd19463",
        "inchikey": "RMDJVOZETBHEAR-LQYWTLTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Vitamin D5",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.38",
        "pkb": "1:28:-1.32",
        "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-cis-3-Hydroxyretinal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-11-cis-3-Hydroxyretinal; 11-cis-3-Hydroxyretinal",
            "KEGG: C18195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.42,
        "deltagerr": 2.5,
        "formula": "C20H28O2",
        "id": "cpd19464",
        "inchikey": "QPRQNCDEPWLQRO-NIKQCJNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "11-cis-3-Hydroxyretinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.91",
        "pkb": "1:10:-1.09;1:21:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\C=O)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-3-Hydroxyretinal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-all-trans-3-Hydroxyretinal; all-trans-3-Hydroxyretinal",
            "KEGG: C18196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.42,
        "deltagerr": 2.5,
        "formula": "C20H28O2",
        "id": "cpd19465",
        "inchikey": "QPRQNCDEPWLQRO-ZCEAMUHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "all-trans-3-Hydroxyretinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.91",
        "pkb": "1:7:-1.09;1:19:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyntomodulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyntomodulin",
            "KEGG: C18197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19466",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxyntomodulin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proadrenomedullin N-terminal 20 peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: PAMP20; Proadrenomedullin N-terminal 20 peptide",
            "KEGG: C18198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19467",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Proadrenomedullin N-terminal 20 peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cathelicidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cathelicidin",
            "KEGG: C18199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19468",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cathelicidin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythropoietin",
        "abstract_compound": null,
        "aliases": [
            "Name: EPO; Erythropoietin",
            "KEGG: C18200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Erythropoietin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prolactin",
        "abstract_compound": null,
        "aliases": [
            "Name: PRL; Prolactin",
            "KEGG: C18201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19470",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Prolactin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Methyl-6-nonenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Methyl-6-nonenoic acid; 8-methyl-6-nonenoate; 8-methyl-6-nonenoic acid; 8-methylnonenoate",
            "AraCyc: CPD-9329",
            "CornCyc: CPD-9329",
            "KEGG: C18202",
            "MetaCyc: CPD-9329",
            "PlantCyc: CPD-9329"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.74,
        "deltagerr": 0.7,
        "formula": "C10H17O2",
        "id": "cpd19471",
        "inchikey": "OCALSPDXYQHUHA-FNORWQNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "8-Methyl-6-nonenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.19",
        "pkb": "",
        "smiles": "CC(C)/C=C/CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4',5-Pentabromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4',5-Pentabromodiphenyl ether; BDE 99; PBDE 99",
            "KEGG: C18203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.55,
        "deltagerr": 5.17,
        "formula": "C12H5Br5O",
        "id": "cpd19472",
        "inchikey": "WHPVYXDFIXRKLN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "2,2',4,4',5-Pentabromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.75",
        "smiles": "Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,5'-Tetrabromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,5'-Tetrabromodiphenyl ether; BDE 49; PBDE 49",
            "KEGG: C18204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.12,
        "deltagerr": 4.1,
        "formula": "C12H6Br4O",
        "id": "cpd19473",
        "inchikey": "QWVDUBDYUPHNHY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "2,2',4,5'-Tetrabromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.75",
        "smiles": "Brc1ccc(Oc2cc(Br)ccc2Br)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',4,4'-Tetrabromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',4,4'-Tetrabromodiphenyl ether; 2,4-dibromo-1-(2,4-dibromophenoxy)benzene; BDE 47; BDE-47; PBDE 47",
            "KEGG: C18205",
            "MetaCyc: CPD-20555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.12,
        "deltagerr": 4.1,
        "formula": "C12H6Br4O",
        "id": "cpd19474",
        "inchikey": "XYBSIYMGXVUVGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "2,2',4,4'-Tetrabromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.75",
        "smiles": "Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-11-Methyl-2-dodecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-11-Methyl-2-dodecenoic acid",
            "KEGG: C18206"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 176.22,
        "deltagerr": 0.94,
        "formula": "C13H23O2",
        "id": "cpd19475",
        "inchikey": "SNTXNGAQYNSTHI-LUAWRHEFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "cis-11-Methyl-2-dodecenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.83",
        "pkb": "",
        "smiles": "CC(C)CCCCCCC/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Activin AB",
        "abstract_compound": null,
        "aliases": [
            "Name: Activin AB",
            "KEGG: C18208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19476",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Activin AB",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Activin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Activin B",
            "KEGG: C18209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19477",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Activin B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Placental lactogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Chorionic somatomammotropin hormone; PL; Placental lactogen",
            "KEGG: C18210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19478",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Placental lactogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopimara-7,15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-isopimara-7,15-diene; Isopimara-7,15-diene; isopimaradiene",
            "KEGG: C18211",
            "MetaCyc: CPD-8699",
            "PlantCyc: CPD-8699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.82,
        "deltagerr": 4.16,
        "formula": "C20H32",
        "id": "cpd19479",
        "inchikey": "VCOVNILQQQZROK-QGZVKYPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Isopimara-7,15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@@]32C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jamaicamide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Jamaicamide A; jamaicamide A",
            "KEGG: C18212",
            "MetaCyc: CPD-17689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H36BrClN2O4",
        "id": "cpd19480",
        "inchikey": "NAIKIJSSBJHCBL-VIPNTUGYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 567.0,
        "name": "Jamaicamide A",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.21;1:14:15.92",
        "pkb": "1:7:-7.84;1:9:-3.44;1:19:-1.16",
        "smiles": "CO/C(=C/C(=O)N1C(=O)C=C[C@@H]1C)CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)CCCC#CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jamaicamide B",
        "abstract_compound": null,
        "aliases": [
            "Name: Jamaicamide B; jamaicamide B",
            "KEGG: C18213",
            "MetaCyc: CPD-17690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.97,
        "deltagerr": 5.71,
        "formula": "C27H37ClN2O4",
        "id": "cpd19481",
        "inchikey": "KZVHAGNFWJIOMX-YIEYWENTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Jamaicamide B",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.21;1:14:15.92",
        "pkb": "1:7:-7.84;1:9:-3.44;1:19:-1.16",
        "smiles": "C#CCCC/C(=C\\Cl)CCC(C)/C=C/CCC(=O)NCC/C(=C\\C(=O)N1C(=O)C=C[C@@H]1C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jamaicamide C",
        "abstract_compound": null,
        "aliases": [
            "Name: Jamaicamide C; jamaicamide C",
            "KEGG: C18214",
            "MetaCyc: CPD-17691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 367.8,
        "deltagerr": 3.02,
        "formula": "C27H39ClN2O4",
        "id": "cpd19482",
        "inchikey": "PRVBXXHHHXSICY-YIEYWENTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.0,
        "name": "Jamaicamide C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.21;1:14:15.92",
        "pkb": "1:7:-7.84;1:9:-3.44;1:19:-1.16",
        "smiles": "C=CCCC/C(=C\\Cl)CCC(C)/C=C/CCC(=O)NCC/C(=C\\C(=O)N1C(=O)C=C[C@@H]1C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(4-hydroxyphenyl)methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(4-hydroxyphenyl)methanol",
            "KEGG: C18215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.29,
        "deltagerr": 1.3,
        "formula": "C13H12O3",
        "id": "cpd19483",
        "inchikey": "CIDJXBNFIKRPHX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Bis(4-hydroxyphenyl)methanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.17;1:15:9.77;1:16:14.03",
        "pkb": "1:7:-5.96;1:15:-5.96;1:16:-3.34",
        "smiles": "Oc1ccc(C(O)c2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyphenyl-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyphenyl-4-hydroxybenzoate",
            "KEGG: C18216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.06,
        "deltagerr": 1.38,
        "formula": "C13H10O4",
        "id": "cpd19484",
        "inchikey": "OQBPCYUKFSJTDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "4-Hydroxyphenyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.41;1:16:9.51",
        "pkb": "1:8:-6.07;1:16:-5.92;1:17:-7.01",
        "smiles": "O=C(Oc1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Feruloyloxypalmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Feruloyloxypalmitate; 16-Feruloyloxypalmitic acid; 16-feruloyloxypalmitate; 16-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoate; omega-feruloyloxypalmitate",
            "AraCyc: CPD-11591",
            "CornCyc: CPD-11591",
            "KEGG: C18217",
            "MetaCyc: CPD-11591"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 207.86,
        "deltagerr": 1.87,
        "formula": "C26H39O6",
        "id": "cpd19485",
        "inchikey": "DCZDUZNVOVFUCD-HTXNQAPBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "16-Feruloyloxypalmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.87;1:31:4.95",
        "pkb": "1:7:-4.89;1:8:-5.09;1:13:-6.82",
        "smiles": "COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Hydroxypalmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Hydroxypalmitate; 16-Hydroxypalmitic acid; 16-hydroxy-hexadecanoate; 16-hydroxypalmitate; omega-hydroxy-hexadecanoate; omega-hydroxy-palmitate",
            "AraCyc: 16-HYDROXYPALMITATE",
            "BiGG: whhdca",
            "CornCyc: 16-HYDROXYPALMITATE",
            "KEGG: C18218",
            "MetaCyc: 16-HYDROXYPALMITATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 202.74,
        "deltagerr": 1.25,
        "formula": "C16H31O3",
        "id": "cpd19486",
        "inchikey": "UGAGPNKCDRTDHP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "16-Hydroxypalmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.84;1:18:4.95",
        "pkb": "1:1:-1.99",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palustradienol",
        "abstract_compound": null,
        "aliases": [
            "Name: Palustradienol; palustradienol",
            "KEGG: C18219",
            "MetaCyc: CPD-8714",
            "PlantCyc: CPD-8714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.48,
        "deltagerr": 4.09,
        "formula": "C20H32O",
        "id": "cpd19487",
        "inchikey": "PMRGRURZTGRVDP-NRRUETGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Palustradienol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.65",
        "pkb": "1:21:-1.20",
        "smiles": "CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(CO)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palustradienal",
        "abstract_compound": null,
        "aliases": [
            "Name: Palustradienal; palustradienal",
            "KEGG: C18220",
            "MetaCyc: CPD-8716",
            "PlantCyc: CPD-8716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.96,
        "deltagerr": 4.09,
        "formula": "C20H30O",
        "id": "cpd19488",
        "inchikey": "MDWQSNIQXHNTCK-NRRUETGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Palustradienal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopimaradienol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopimaradienol; isopimara-7,15-dienol; isopimaradienol",
            "AraCyc: CPD-8726",
            "KEGG: C18221",
            "MetaCyc: CPD-8726",
            "PlantCyc: CPD-8726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.91,
        "deltagerr": 4.06,
        "formula": "C20H32O",
        "id": "cpd19489",
        "inchikey": "DUEINKIQNGZKPL-KEGXSBDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Isopimaradienol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.65",
        "pkb": "1:21:-1.20",
        "smiles": "C=C[C@@]1(C)CC[C@H]2C(=CCC3[C@](C)(CO)CCC[C@@]32C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopimaradienal",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopimaradienal; isopimara-7,15-dienal; isopimaradienal",
            "AraCyc: CPD-8728",
            "KEGG: C18222",
            "MetaCyc: CPD-8728",
            "PlantCyc: CPD-8728"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.39,
        "deltagerr": 4.06,
        "formula": "C20H30O",
        "id": "cpd19490",
        "inchikey": "NLLZQKHFTCHPED-KEGXSBDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Isopimaradienal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "C=C[C@@]1(C)CC[C@H]2C(=CCC3[C@](C)(C=O)CCC[C@@]32C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stemar-13-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: Stemar-13-ene; stemar-13-ene",
            "CornCyc: CPD-4752",
            "KEGG: C18223",
            "MetaCyc: CPD-4752",
            "PlantCyc: CPD-4752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd19491",
        "inchikey": "MCRAOCBPZAIHJQ-QBYKVAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Stemar-13-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]23CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stemod-13(17)-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta-stemod-13(17)-ene; Stemod-13(17)-ene; exo-stemodene; stemod-13(17)-ene; syn-stemod-13(17)-ene; syn-stemodene",
            "CornCyc: CPD-9907",
            "KEGG: C18224",
            "MetaCyc: CPD-9907",
            "PlantCyc: CPD-9907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd19492",
        "inchikey": "GNNRCBBKCVNPSC-VDWQKOAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Stemod-13(17)-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta-Pimara-7,15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-9beta-pimara-7,15-diene; (-)-9beta-pimaradiene; 9beta-Pimara-7,15-diene; syn-pimara-7,15-diene; syn-pimaradiene",
            "CornCyc: CPD-4754",
            "KEGG: C18225",
            "MetaCyc: CPD-4754",
            "PlantCyc: CPD-4754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.82,
        "deltagerr": 4.16,
        "formula": "C20H32",
        "id": "cpd19493",
        "inchikey": "VCOVNILQQQZROK-PIKOESSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "9beta-Pimara-7,15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-Cassa-12,15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-Cassa-12,15-diene; ent-cassa-12,15-diene",
            "CornCyc: CPD-4751",
            "KEGG: C18226",
            "MetaCyc: CPD-4751",
            "PlantCyc: CPD-4751"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.09,
        "deltagerr": 4.31,
        "formula": "C20H32",
        "id": "cpd19494",
        "inchikey": "JQPDOKGAOXSRJD-SVEODPQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "ent-Cassa-12,15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-Pimara-8(14),15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-Pimara-8(14),15-diene; ent-pimara-8(14),15-diene",
            "CornCyc: CPD-7097",
            "KEGG: C18228",
            "MetaCyc: CPD-7097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.82,
        "deltagerr": 4.16,
        "formula": "C20H32",
        "id": "cpd19495",
        "inchikey": "XDSYKASBVOZOAG-JYBIWHBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "ent-Pimara-8(14),15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fusicocca-2,10(14)-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: Fusicocca-2,10(14)-diene; fusicocca-2,10(14)-diene; fusicoccadiene",
            "KEGG: C18229",
            "MetaCyc: CPD-12805"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.12,
        "deltagerr": 4.19,
        "formula": "C20H32",
        "id": "cpd19496",
        "inchikey": "PZSFDLBSQBBRAM-GZRFBZBPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Fusicocca-2,10(14)-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2C[C@@]3(C)CCC(C(C)C)=C3CC[C@H](C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcitroic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcitroic acid; calcitroate; calcitroic acid",
            "KEGG: C18230",
            "MetaCyc: CPD-10578"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -12.08,
        "deltagerr": 7.46,
        "formula": "C23H33O4",
        "id": "cpd19497",
        "inchikey": "MBLYZRMZFUWLOZ-ZTIKAOTBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Calcitroic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.29;1:25:14.39;1:26:4.91",
        "pkb": "1:23:-2.76;1:25:-3.02",
        "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(=O)[O-])C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcitetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,3R,5Z,7E,24R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol; (24R)-24-hydroxycalcitriol; 1,24,25-trihydroxyvitamin D3; 1alpha,24(R),25-trihydroxyvitamin D3; 1alpha,24R,25(OH)3D3; 1alpha,24R,25-trihydroxycholecalciferol; 1alpha,24R,25-trihydroxyvitamin D3; Calcitetrol; calcitetrol",
            "KEGG: C18231",
            "MetaCyc: CPD-10577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.46,
        "deltagerr": 7.49,
        "formula": "C27H44O4",
        "id": "cpd19498",
        "inchikey": "WFZKUWGUJVKMHC-DRLBFNKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Calcitetrol",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.61;1:29:15.07;1:30:14.44;1:31:13.74",
        "pkb": "1:25:-2.76;1:29:-3.09;1:30:-3.02;1:31:-3.23",
        "smiles": "C=C1/C(=C/C=C2\\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome cL",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome cL; Ferricytochrome cL",
            "KEGG: C18233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19499",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome cL",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced cytochrome cL",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferrocytochrome cL; Reduced cytochrome cL",
            "KEGG: C18234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19500",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced cytochrome cL",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(Hydroxymethyl)mycothiol",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(Hydroxymethyl)mycothiol; S-(hydroxymethyl)mycothiol; S-hydroxymethylmycothiol",
            "KEGG: C18235",
            "MetaCyc: S-HYDROXYMETHYLMYCOTHIOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.23,
        "deltagerr": 2.17,
        "formula": "C18H32N2O13S",
        "id": "cpd19501",
        "inchikey": "QHDGYCVBKYWETJ-QFVXKRNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "S-(Hydroxymethyl)mycothiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.59;1:15:12.66;1:19:14.58;1:20:15.37;1:21:13.36;1:22:13.00;1:23:13.83;1:26:12.26",
        "pkb": "1:15:-3.63;1:19:-3.65;1:20:-3.65;1:21:-3.65;1:22:-3.65;1:23:-3.65",
        "smiles": "CC(=O)N[C@@H](CSCO)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4-Tetrachlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-Tetrachlorobenzene",
            "KEGG: C18236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.82,
        "deltagerr": 0.71,
        "formula": "C6H2Cl4",
        "id": "cpd19502",
        "inchikey": "GBDZXPJXOMHESU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "1,2,3,4-Tetrachlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Molybdoenzyme molybdenum cofactor",
        "abstract_compound": null,
        "aliases": [
            "Name: MoCo (dioxyo); MoO2(OH)Dtpp-mP; MoO2-Mo-MPT; MoO2-molybdopterin cofactor; Molybdenum cofactor; Molybdoenzyme molybdenum cofactor; molybdenum cofactor; molybdenum cofactor (dioxyo); {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-1,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)molybdate",
            "AraCyc: CPD-8123",
            "ChlamyCyc: CPD-8123",
            "CornCyc: CPD-8123",
            "KEGG: C18237",
            "MetaCyc: CPD-8123"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10MoN5O8PS2",
        "id": "cpd19503",
        "inchikey": "HDAJUGGARUFROU-JSUDGWJLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "Molybdoenzyme molybdenum cofactor",
        "notes": [
            "GC"
        ],
        "pka": "1:8:19.74;1:15:15.03;1:19:18.02;1:23:1.20;1:24:6.24",
        "pkb": "1:10:-9.00;1:15:-6.97;1:16:4.67;1:19:-9.06;1:20:-4.47",
        "smiles": "Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C3=C(S[Mo](=O)(=O)S3)[C@@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Chlorobenzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-Chlorobenzene dihydrodiol",
            "KEGG: C18238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.1,
        "deltagerr": 2.55,
        "formula": "C6H4Cl4O2",
        "id": "cpd19504",
        "inchikey": "QMPJUPQCSWMOMB-OLQVQODUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "cis-Chlorobenzene dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.29;1:12:13.72",
        "pkb": "1:11:-3.85;1:12:-3.85",
        "smiles": "O[C@@H]1C(Cl)=C(Cl)C(Cl)=C(Cl)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Precursor Z",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-amino-2,12,12-trihydroxy-4,4a,5a,6,9,10,11,11a,12,12a-decahydro-[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine 2-oxide; 8-amino-2,12,12-trihydroxy-4a,5a,6,9,11,11a,12,12a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide; Cyclic pyranopterin monophosphate; Cyclic pyranopterin phosphate; Precursor Z; cPMP; cyclic pyranopterin monophosphate; cyclic pyranopterin phosphate; precursor Z; precursor-Z",
            "AraCyc: PRECURSOR-Z",
            "CornCyc: PRECURSOR-Z",
            "EcoCyc: PRECURSOR-Z",
            "KEGG: C18239",
            "MetaCyc: PRECURSOR-Z"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -301.55,
        "deltagerr": 4.55,
        "formula": "C10H13N5O8P",
        "id": "cpd19505",
        "inchikey": "CZAKJJUNKNPTTO-AJFJRRQVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Precursor Z",
        "notes": [
            "GC"
        ],
        "pka": "1:1:7.82;1:7:18.94;1:19:17.61;1:21:10.27;1:22:12.18;1:23:1.83",
        "pkb": "1:3:0.42;1:19:-3.14;1:21:-4.76;1:22:-4.76",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H]1[C@H](N2)O[C@@H]2COP(=O)([O-])O[C@@H]2C1(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrachlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrachloro-1,2-benzenediol; Tetrachlorocatechol",
            "KEGG: C18240"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.05,
        "deltagerr": 2.75,
        "formula": "C6HCl4O2",
        "id": "cpd19506",
        "inchikey": "RRBMVWQICIXSEO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Tetrachlorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.51;1:12:6.30",
        "pkb": "1:11:-8.02;1:12:-8.02",
        "smiles": "[O-]c1c(O)c(Cl)c(Cl)c(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrachloro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrachloro-cis,cis-muconate",
            "KEGG: C18241"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -135.08,
        "deltagerr": 2.63,
        "formula": "C6Cl4O4",
        "id": "cpd19507",
        "inchikey": "OPEJMVTXTHBTBS-CCAGOZQPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Tetrachloro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.11;1:11:2.83",
        "pkb": "",
        "smiles": "O=C([O-])/C(Cl)=C(Cl)\\C(Cl)=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5-Trichlorodienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-Trichlorodienelactone",
            "KEGG: C18242"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.04,
        "deltagerr": 2.83,
        "formula": "C6Cl3O4",
        "id": "cpd19508",
        "inchikey": "DDHLNXMDAUDTBS-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "2,3,5-Trichlorodienelactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:1.62",
        "pkb": "1:7:-7.42",
        "smiles": "O=C1O/C(=C(/Cl)C(=O)[O-])C(Cl)=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5-Trichloromaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-Trichloromaleylacetate",
            "KEGG: C18243"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -184.26,
        "deltagerr": 1.47,
        "formula": "C6HCl3O5",
        "id": "cpd19509",
        "inchikey": "ADCWUQBAGPEBME-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "2,3,5-Trichloromaleylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:1.49;1:8:12.46;1:12:2.97",
        "pkb": "1:9:-9.71",
        "smiles": "O=C([O-])/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dichloro-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichloro-3-oxoadipate",
            "KEGG: C18244"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -156.65,
        "deltagerr": 1.08,
        "formula": "C6H4Cl2O5",
        "id": "cpd19510",
        "inchikey": "PWUASGXACKVWSY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "2,4-Dichloro-3-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.79;1:6:12.29;1:8:3.00",
        "pkb": "1:10:-8.29",
        "smiles": "O=C([O-])CC(Cl)C(=O)C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-epi-Cedrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-epicedrol; 8-epi-Cedrol; 8-epi-cedrol",
            "KEGG: C18245",
            "MetaCyc: CPD-10756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd19511",
        "inchikey": "SVURIXNDRWRAFU-SUWDNJBVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "8-epi-Cedrol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-0.52",
        "smiles": "C[C@@H]1CCC2C(C)(C)[C@H]3C[C@]21CC[C@]3(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1,1-Trichloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,1-Trichloroethane; 1,1,1-trichloroethane; Methylchloroform",
            "KEGG: C18246",
            "MetaCyc: 111-TRICHLOROETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.72,
        "deltagerr": 0.71,
        "formula": "C2H3Cl3",
        "id": "cpd19512",
        "inchikey": "UOCLXMDMGBRAIB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "1,1,1-Trichloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-Dichloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dichloroethane",
            "KEGG: C18247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.54,
        "deltagerr": 0.71,
        "formula": "C2H4Cl2",
        "id": "cpd19513",
        "inchikey": "SCYULBFZEHDVBN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "1,1-Dichloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroethane; Ethyl chloride",
            "KEGG: C18248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.89,
        "deltagerr": 0.71,
        "formula": "C2H5Cl",
        "id": "cpd19514",
        "inchikey": "HRYZWHHZPQKTII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 64.0,
        "name": "Chloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-4,5-Dihydroxy-4,5-dihydropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-4,5-Dihydro-4,5-pyrenediol; cis-4,5-Dihydroxy-4,5-dihydropyrene",
            "KEGG: C18249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12O2",
        "id": "cpd19515",
        "inchikey": "NIUGQCSXPHANNG-IYBDPMFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "cis-4,5-Dihydroxy-4,5-dihydropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:13.12;1:18:14.56",
        "pkb": "1:17:-3.49;1:18:-3.49",
        "smiles": "O[C@H]1c2cccc3ccc4cccc(c4c23)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Dihydroxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dihydroxypyrene",
            "KEGG: C18250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O2",
        "id": "cpd19516",
        "inchikey": "UKDSXSFLFJKPSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "4,5-Dihydroxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.72;1:18:12.10",
        "pkb": "1:17:-6.43;1:18:-6.43",
        "smiles": "Oc1c(O)c2cccc3ccc4cccc1c4c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrene-4,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Pyrenequinone; Pyrene-4,5-dione",
            "KEGG: C18251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8O2",
        "id": "cpd19517",
        "inchikey": "JKCATVQPENLMQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Pyrene-4,5-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-5.86",
        "smiles": "O=c1c(=O)c2cccc3ccc4cccc1c4c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthrene-4,5-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenanthrene-4,5-dicarboxylate",
            "KEGG: C18252"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -12.77,
        "deltagerr": 2.68,
        "formula": "C16H8O4",
        "id": "cpd19518",
        "inchikey": "RAGXPRCIICFJIK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Phenanthrene-4,5-dicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:3.24;1:20:3.86",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc2ccc3cccc(C(=O)[O-])c3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenanthrene-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Phenanthroic acid; Phenanthrene-4-carboxylate",
            "KEGG: C18253"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 77.21,
        "deltagerr": 2.6,
        "formula": "C15H9O2",
        "id": "cpd19519",
        "inchikey": "HHZVGTSZLAQRSM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Phenanthrene-4-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.56",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc2ccc3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrene-4,5-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrene-4,5-epoxide; Pyrene-4,5-oxide",
            "KEGG: C18254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O",
        "id": "cpd19520",
        "inchikey": "RJCXKHSGIOKCID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Pyrene-4,5-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-4.27",
        "smiles": "c1cc2c3c(c1)ccc1cccc(c13)C1OC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-4,5-Dihydroxy-4,5-dihydropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-4,5-Dihydroxy-4,5-dihydropyrene; trans-4,5-Pyrenedihydrodiol",
            "KEGG: C18255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12O2",
        "id": "cpd19521",
        "inchikey": "NIUGQCSXPHANNG-HOTGVXAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "trans-4,5-Dihydroxy-4,5-dihydropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:13.12;1:18:14.56",
        "pkb": "1:17:-3.49;1:18:-3.49",
        "smiles": "O[C@H]1c2cccc3ccc4cccc(c4c23)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3,4-Phenanthrenedihydrodiol-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3,4-Phenanthrenedihydrodiol-4-carboxylate",
            "KEGG: C18256"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 13.94,
        "deltagerr": 3.16,
        "formula": "C15H11O4",
        "id": "cpd19522",
        "inchikey": "WBAZPUVNIAXCFM-IUODEOHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "cis-3,4-Phenanthrenedihydrodiol-4-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.74;1:18:14.32;1:19:12.26",
        "pkb": "1:18:-3.58;1:19:-4.64",
        "smiles": "O=C([O-])[C@]1(O)c2c(ccc3ccccc23)C=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrene-1,6-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Pyrenequinone; Pyrene-1,6-dione",
            "KEGG: C18257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8O2",
        "id": "cpd19523",
        "inchikey": "YFPSDOXLHBDCOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Pyrene-1,6-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-7.05;1:18:-7.67",
        "smiles": "O=c1ccc2ccc3c(=O)ccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrene-1,8-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Pyrenequinone; Pyrene-1,8-dione",
            "KEGG: C18258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8O2",
        "id": "cpd19524",
        "inchikey": "XETOQIJGUBNXLQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Pyrene-1,8-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-7.07;1:18:-7.68",
        "smiles": "O=c1ccc2ccc3ccc(=O)c4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methoxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methoxypyrene",
            "KEGG: C18259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12O",
        "id": "cpd19525",
        "inchikey": "CPPFVJLHDNOVTN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "1-Methoxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-4.85",
        "smiles": "COc1ccc2ccc3cccc4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Dimethoxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Dimethoxypyrene",
            "KEGG: C18260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H14O2",
        "id": "cpd19526",
        "inchikey": "WFKVWBRLOQDNIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "1,6-Dimethoxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-4.55;1:19:-5.15",
        "smiles": "COc1ccc2ccc3c(OC)ccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-6-methoxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-6-methoxypyrene; 6-Methoxy-1-pyrenol",
            "KEGG: C18261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12O2",
        "id": "cpd19527",
        "inchikey": "BVDKRJLKWHAGMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "1-Hydroxy-6-methoxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.50",
        "pkb": "1:17:-4.85;1:18:-5.60",
        "smiles": "COc1ccc2ccc3c(O)ccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methoxypyrene-6,7-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methoxypyrene-6,7-oxide",
            "KEGG: C18262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12O2",
        "id": "cpd19528",
        "inchikey": "NKUNJGBFRAVFHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "1-Methoxypyrene-6,7-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-4.95;1:19:-4.17",
        "smiles": "COc1ccc2ccc3c4c(ccc1c24)=CC1OC31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Dihydroxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Dihydroxypyrene; 1,6-Pyrenediol",
            "KEGG: C18263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O2",
        "id": "cpd19529",
        "inchikey": "RQJSAJJBBSJUFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1,6-Dihydroxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.19;1:18:9.80",
        "pkb": "1:17:-5.60;1:18:-5.60",
        "smiles": "Oc1ccc2ccc3c(O)ccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-Dihydroxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Dihydroxypyrene; 1,8-Pyrenediol",
            "KEGG: C18264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O2",
        "id": "cpd19530",
        "inchikey": "KLWGBGFNUZJVQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1,8-Dihydroxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.19;1:18:9.80",
        "pkb": "1:17:-5.60;1:18:-5.60",
        "smiles": "Oc1ccc2ccc3ccc(O)c4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxypyrene-6,7-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxypyrene-6,7-oxide",
            "KEGG: C18265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O2",
        "id": "cpd19531",
        "inchikey": "ICDHGNQFNWCXKM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1-Hydroxypyrene-6,7-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.12",
        "pkb": "1:17:-6.06;1:18:-4.27",
        "smiles": "Oc1ccc2ccc3c4c(ccc1c24)=CC1OC31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxypyrene-7,8-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxypyrene-7,8-oxide",
            "KEGG: C18266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O2",
        "id": "cpd19532",
        "inchikey": "MCPCTMSTXTVYSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1-Hydroxypyrene-7,8-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.11",
        "pkb": "1:17:-6.06;1:18:-4.27",
        "smiles": "Oc1ccc2ccc3c4c(ccc1c24)C1OC1C=3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrene-1,2-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrene-1,2-oxide",
            "KEGG: C18267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O",
        "id": "cpd19533",
        "inchikey": "IRYBKFGKUNZRSI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Pyrene-1,2-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-4.27",
        "smiles": "C1=c2ccc3cccc4ccc(c2c43)C2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxypyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxypyrene; 2-Pyrenol",
            "KEGG: C18268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10O",
        "id": "cpd19534",
        "inchikey": "NKFFJDXMGAZKEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "2-Hydroxypyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.61",
        "pkb": "1:17:-5.51",
        "smiles": "Oc1cc2ccc3cccc4ccc(c1)c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Pyrenylsulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Pyrenylsulfate",
            "KEGG: C18269"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H9O4S",
        "id": "cpd19535",
        "inchikey": "PPWRGGIIPLXGJL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "1-Pyrenylsulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:-1.32",
        "pkb": "",
        "smiles": "O=S(=O)([O-])Oc1ccc2ccc3cccc4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-cis-4,5-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-cis-4,5-dihydrodiol",
            "KEGG: C18270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd19536",
        "inchikey": "OYOQHRXJXXTZII-UXHICEINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Benzo[a]pyrene-cis-4,5-dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.10;1:22:14.54",
        "pkb": "1:21:-3.51;1:22:-3.49",
        "smiles": "O[C@H]1c2cc3ccccc3c3ccc4cccc(c4c23)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate",
            "KEGG: C18271"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H11O4",
        "id": "cpd19537",
        "inchikey": "XDSTVDYTLSEQEM-HJWRWDBZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:3.30;1:24:8.52",
        "pkb": "1:24:-6.48",
        "smiles": "O=C([O-])C(=O)/C=C\\c1c(O)cc2ccc3cccc4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate",
            "KEGG: C18272"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H11O4",
        "id": "cpd19538",
        "inchikey": "VGEQGUNFRLONKV-CLFYSBASSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.37;1:22:3.44",
        "pkb": "1:17:-6.56",
        "smiles": "O=C([O-])C(=O)/C=C\\c1cc2ccc3cccc4ccc(c1O)c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydropyrene-8-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydropyrene-1-carboxylate; 7,8-Dihydropyrene-8-carboxylate",
            "KEGG: C18273"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H11O2",
        "id": "cpd19539",
        "inchikey": "KJCULGPSFZKSBJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "7,8-Dihydropyrene-8-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:4.46",
        "pkb": "",
        "smiles": "O=C([O-])C1CC=c2ccc3cccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydropyrene-7-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydropyrene-2-carboxylate; 7,8-Dihydropyrene-7-carboxylate",
            "KEGG: C18274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H11O2",
        "id": "cpd19540",
        "inchikey": "BGDJGAAPLUVPMU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "7,8-Dihydropyrene-7-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.49",
        "pkb": "",
        "smiles": "O=C([O-])C1C=c2ccc3cccc4ccc(c2c43)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-cis-7,8-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-cis-7,8-dihydrodiol",
            "KEGG: C18275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd19541",
        "inchikey": "YDXRLMMGARHIIC-FXAWDEMLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Benzo[a]pyrene-cis-7,8-dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.69;1:22:13.15",
        "pkb": "1:21:-3.37;1:22:-3.54",
        "smiles": "O[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-cis-9,10-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-cis-9,10-dihydrodiol",
            "KEGG: C18276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd19542",
        "inchikey": "GHARBPKRUUKTCI-OXQOHEQNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Benzo[a]pyrene-cis-9,10-dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.73;1:22:13.24",
        "pkb": "1:21:-3.38;1:22:-3.48",
        "smiles": "O[C@H]1c2c(cc3ccc4cccc5ccc2c3c45)C=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Chrysenedicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Chrysenedicarboxylate",
            "KEGG: C18277"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 26.92,
        "deltagerr": 3.96,
        "formula": "C20H10O4",
        "id": "cpd19543",
        "inchikey": "QBOGQZZZDOFBTQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "4,5-Chrysenedicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:3.82;1:23:3.20",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc2ccc3c4ccccc4cc(C(=O)[O-])c3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Dihydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Dihydroxybenzo[a]pyrene; Benzo[a]pyrene-9,10-diol",
            "KEGG: C18278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O2",
        "id": "cpd19544",
        "inchikey": "UMJIZEKULDXYAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "9,10-Dihydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:12.40;1:22:8.92",
        "pkb": "1:21:-6.31;1:22:-6.42",
        "smiles": "Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-Dihydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-Dihydroxybenzo[a]pyrene; Benzo[a]pyrene-4,5-diol",
            "KEGG: C18279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O2",
        "id": "cpd19545",
        "inchikey": "AFDHSXYOTGMEAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "4,5-Dihydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:8.70;1:22:12.08",
        "pkb": "1:21:-6.43;1:22:-6.43",
        "smiles": "Oc1c(O)c2cc3ccccc3c3ccc4cccc1c4c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,12-Dihydroxybenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 11,12-Dihydroxybenzo[a]pyrene; Benzo[a]pyrene-11,12-diol",
            "KEGG: C18280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O2",
        "id": "cpd19546",
        "inchikey": "PDJGMYRLJBMBHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "11,12-Dihydroxybenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:8.62;1:22:12.01",
        "pkb": "1:21:-6.45;1:22:-6.43",
        "smiles": "Oc1c(O)c2c3ccccc3cc3ccc4cccc1c4c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Oxabenzo[def]chrysen-9-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Oxabenzo[def]chrysen-9-one; 9H-Pyreno[1,2-b]pyran-9-one",
            "KEGG: C18281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H10O2",
        "id": "cpd19547",
        "inchikey": "NHGPSFSQAVBCRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "10-Oxabenzo[def]chrysen-9-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-6.94",
        "smiles": "O=c1ccc2cc3ccc4cccc5ccc(c2o1)c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Chrysenecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Chrysenecarboxylate",
            "KEGG: C18282"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 116.9,
        "deltagerr": 3.89,
        "formula": "C19H11O2",
        "id": "cpd19548",
        "inchikey": "IWNPACVXSUBITM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "5-Chrysenecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:3.47",
        "pkb": "",
        "smiles": "O=C([O-])c1cc2ccccc2c2ccc3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chrysenecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chrysenecarboxylate",
            "KEGG: C18283"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 116.9,
        "deltagerr": 3.89,
        "formula": "C19H11O2",
        "id": "cpd19549",
        "inchikey": "VIHCWMSLKDZZNU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "4-Chrysenecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:3.56",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc2ccc3c4ccccc4ccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-cis-11,12-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-cis-11,12-dihydrodiol",
            "KEGG: C18284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd19550",
        "inchikey": "SGHZUKBSLLOHPU-UXHICEINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Benzo[a]pyrene-cis-11,12-dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.59;1:22:13.15",
        "pkb": "1:21:-3.45;1:22:-3.50",
        "smiles": "O[C@H]1c2c3ccccc3cc3ccc4cccc(c4c23)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-trans-11,12-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-trans-11,12-dihydrodiol",
            "KEGG: C18285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd19551",
        "inchikey": "SGHZUKBSLLOHPU-WOJBJXKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Benzo[a]pyrene-trans-11,12-dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.59;1:22:13.15",
        "pkb": "1:21:-3.45;1:22:-3.50",
        "smiles": "O[C@@H]1c2cccc3ccc4cc5ccccc5c(c4c23)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]pyrene-11,12-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]pyrene-11,12-epoxide",
            "KEGG: C18286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12O",
        "id": "cpd19552",
        "inchikey": "ISBWKKKMLFVMHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Benzo[a]pyrene-11,12-epoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.27",
        "smiles": "c1ccc2c3c4c(ccc5cccc(c54)C4OC34)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monocyte locomotion inhibitory factor",
        "abstract_compound": null,
        "aliases": [
            "Name: MLIF; Monocyte locomotion inhibitory factor",
            "KEGG: C18287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19553",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Monocyte locomotion inhibitory factor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Core protein",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsid protein C; Core protein",
            "KEGG: C18288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19554",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Core protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Envelope glycoprotein E2",
        "abstract_compound": null,
        "aliases": [
            "Name: Envelope glycoprotein E2; NS1",
            "KEGG: C18289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19555",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Envelope glycoprotein E2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serine protease NS3",
        "abstract_compound": null,
        "aliases": [
            "Name: Serine protease NS3",
            "KEGG: C18290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19556",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Serine protease NS3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-structural protein 4A",
        "abstract_compound": null,
        "aliases": [
            "Name: NS4A; Non-structural protein 4A",
            "KEGG: C18291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19557",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-structural protein 4A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-structural protein 5A",
        "abstract_compound": null,
        "aliases": [
            "Name: NS5A; Non-structural protein 5A",
            "KEGG: C18292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19558",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-structural protein 5A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonaketamide monocyclic intermediate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonaketamide monocyclic intermediate",
            "KEGG: C18293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H18NO8RS",
        "id": "cpd19559",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nonaketamide monocyclic intermediate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.71;1:9:11.64;1:11:8.40;1:14:12.57;1:17:8.99;1:23:9.69;1:25:15.33;1:27:19.28",
        "pkb": "1:17:-5.21",
        "smiles": "*SC(=O)CC(=O)CC(=O)Cc1cccc(O)c1C(=O)CC(=O)CC(=O)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonaketamide tricyclic intermediate",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonaketamide tricyclic intermediate",
            "KEGG: C18294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H14NO6RS",
        "id": "cpd19560",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nonaketamide tricyclic intermediate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.60;1:18:7.74;1:19:8.74;1:23:11.60;1:25:18.75",
        "pkb": "1:17:-6.06;1:18:-6.24;1:19:-5.39;1:20:-5.81;1:26:-8.22;1:27:-4.60",
        "smiles": "*SC(=O)Cc1cc2cc3cccc(O)c3c(O)c2c(O)c1C(=O)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pretetramid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,10,11,12-pentahydroxytetracene-2-carboxamide; Pretetramid; Pretetramide; pretetramid; pretetramide",
            "KEGG: C18295",
            "MetaCyc: CPD-19275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.31,
        "deltagerr": 5.27,
        "formula": "C19H13NO6",
        "id": "cpd19561",
        "inchikey": "ZZAJNFHIGVVCFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "Pretetramid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.58;1:10:8.90;1:18:7.36;1:20:10.23;1:24:8.23;1:25:16.23",
        "pkb": "1:8:-5.83;1:10:-5.84;1:18:-6.12;1:20:-5.66;1:24:-5.96;1:26:-1.65",
        "smiles": "NC(=O)c1c(O)cc2cc3cc4cccc(O)c4c(O)c3c(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5a,11a-Dehydrooxytetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5a,11a-Dehydrooxytetracycline; 5a,11a-dehydrooxytetracycline",
            "KEGG: C18296",
            "MetaCyc: CPD-19268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -225.32,
        "deltagerr": 4.55,
        "formula": "C22H22N2O9",
        "id": "cpd19562",
        "inchikey": "ROBBXUWFDJWPEM-VIWJHOEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "5a,11a-Dehydrooxytetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.93;1:21:8.31;1:26:3.12;1:27:15.58;1:32:13.38;1:33:14.24",
        "pkb": "1:14:-4.59;1:21:-6.03;1:23:7.67;1:26:-6.53;1:28:-1.86;1:32:-3.52;1:33:-3.25",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anhydrochlortetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: Anhydro-7-chlorotetracycline; Anhydrochlortetracycline",
            "KEGG: C18297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.36,
        "deltagerr": 4.56,
        "formula": "C22H21ClN2O7",
        "id": "cpd19563",
        "inchikey": "NICZYMKKWKYGHT-BAQLRCJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Anhydrochlortetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.90;1:14:11.03;1:21:7.48;1:26:3.05;1:27:15.90",
        "pkb": "1:8:-8.60;1:10:-5.76;1:14:-4.58;1:21:-6.84;1:23:8.17;1:26:-6.56;1:28:-1.86",
        "smiles": "Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5a,11a-Dehydrochlortetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5a,11a-Dehydro-7-chlorotetracycline; 5a,11a-Dehydrochlortetracycline; Dehydrochlortetracycline",
            "KEGG: C18298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.84,
        "deltagerr": 4.57,
        "formula": "C22H21ClN2O8",
        "id": "cpd19564",
        "inchikey": "ZWVGXYMEBVFNGR-GUQUGOGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "5a,11a-Dehydrochlortetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:11.01;1:21:7.56;1:26:2.92;1:27:15.64;1:32:13.37",
        "pkb": "1:10:-8.06;1:14:-4.55;1:21:-6.33;1:23:8.43;1:26:-6.62;1:28:-1.86;1:32:-3.57",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1c(Cl)ccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Aminoanhydrochlortetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminoanhydro-7-chlorotetracycline; 4-Aminoanhydrochlortetracycline",
            "KEGG: C18299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -198.81,
        "deltagerr": 4.4,
        "formula": "C20H17ClN2O7",
        "id": "cpd19565",
        "inchikey": "KMAMVYDEYKZRFY-LLVYKECFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "4-Aminoanhydrochlortetracycline",
        "notes": [
            "GC"
        ],
        "pka": "1:21:7.57;1:22:8.57;1:26:15.81;1:28:3.37;1:30:11.04",
        "pkb": "1:21:-6.84;1:22:-5.76;1:23:-8.49;1:27:-1.71;1:28:-6.57;1:29:9.15;1:30:-4.58",
        "smiles": "Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH3+])[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Dichlorotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dichlorotoluene; 2,4-dichlorotoluene",
            "KEGG: C18300",
            "MetaCyc: CPD-10836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.6,
        "deltagerr": 0.39,
        "formula": "C7H6Cl2",
        "id": "cpd19566",
        "inchikey": "FUNUTBJJKQIVSY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "2,4-Dichlorotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-Dichloro-3-methyl-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-Dichloro-3-methyl-cis-1,2-dihydroxycyclohexa-3,5-diene",
            "KEGG: C18301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.99,
        "deltagerr": 1.55,
        "formula": "C7H8Cl2O2",
        "id": "cpd19567",
        "inchikey": "VDFGOHREQMFVSY-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "4,6-Dichloro-3-methyl-cis-1,2-dihydroxycyclohexa-3,5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.64;1:11:14.33",
        "pkb": "1:10:-3.80;1:11:-3.48",
        "smiles": "CC1=C(Cl)C=C(Cl)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-Dichloro-3-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-Dichloro-3-methylcatechol; 4,6-dichloro-3-methylcatechol",
            "KEGG: C18302",
            "MetaCyc: CPD-10854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.07,
        "deltagerr": 1.06,
        "formula": "C7H6Cl2O2",
        "id": "cpd19568",
        "inchikey": "WHZYTTYRNXQNQF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "4,6-Dichloro-3-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.42;1:10:7.74",
        "pkb": "1:9:-6.96;1:10:-7.35",
        "smiles": "Cc1c(Cl)cc(Cl)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichloro-2-methylmuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichloro-2-methylmuconate; 3,5-dichloro-2-methyl-muconate",
            "KEGG: C18303",
            "MetaCyc: CPD-10852"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -132.63,
        "deltagerr": 1.62,
        "formula": "C7H4Cl2O4",
        "id": "cpd19569",
        "inchikey": "NWPNKOYCKBKKCL-JWVZGZSZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3,5-Dichloro-2-methylmuconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:2.90;1:12:3.72",
        "pkb": "",
        "smiles": "C/C(C(=O)[O-])=C(Cl)/C=C(/Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-5-methyl-cis-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-5-methyl-cis-dienelactone; 2-chloro-5-methyl-dienelactone",
            "KEGG: C18304",
            "MetaCyc: CPD-10847"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -105.09,
        "deltagerr": 2.49,
        "formula": "C7H4ClO4",
        "id": "cpd19570",
        "inchikey": "KPWMDCDICLSMLX-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "2-Chloro-5-methyl-cis-dienelactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:2.59",
        "pkb": "1:6:-7.34",
        "smiles": "C/C(C(=O)[O-])=C1/C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-5-methylmaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-5-methylmaleylacetate; 2-chloro-5-methyl-maleylacetate",
            "KEGG: C18305",
            "MetaCyc: CPD-10844"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -175.15,
        "deltagerr": 0.86,
        "formula": "C7H5ClO5",
        "id": "cpd19571",
        "inchikey": "KECVAQLNZFMLLN-DUXPYHPUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "2-Chloro-5-methylmaleylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:2.01;1:8:15.63;1:13:3.68",
        "pkb": "1:4:-8.06",
        "smiles": "CC(C(=O)[O-])C(=O)/C=C(/Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methylmaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylmaleylacetate",
            "KEGG: C18306"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -109.53,
        "deltagerr": 0.56,
        "formula": "C7H6O5",
        "id": "cpd19572",
        "inchikey": "MMXCAAVDMQKUFL-IHWYPQMZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "5-Methylmaleylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.69;1:8:15.77;1:12:3.94",
        "pkb": "1:4:-7.30",
        "smiles": "CC(C(=O)[O-])C(=O)/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-3-oxoadipate",
            "KEGG: C18307"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -108.55,
        "deltagerr": 0.44,
        "formula": "C7H8O5",
        "id": "cpd19573",
        "inchikey": "DBHGTJWNUJZZOA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "2-Methyl-3-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.35;1:6:15.74;1:12:3.60",
        "pkb": "1:9:-7.61",
        "smiles": "CC(C(=O)[O-])C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dichloro-2-methylmuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dichloro-2-methylmuconolactone; 3,5-dichloro-2-methyl-muconolactone",
            "KEGG: C18308",
            "MetaCyc: CPD-10850"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -143.56,
        "deltagerr": 1.35,
        "formula": "C7H5Cl2O4",
        "id": "cpd19574",
        "inchikey": "LQQCBKRSWIGKFK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3,5-Dichloro-2-methylmuconolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.20;1:13:3.30",
        "pkb": "1:6:-6.95",
        "smiles": "CC1=C(Cl)C(C(Cl)C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-2-methyldienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chloro-2-methyldienelactone; 3-chloro-2-methyl-dienelactone",
            "KEGG: C18309",
            "MetaCyc: CPD-10849"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.75,
        "deltagerr": 2.53,
        "formula": "C7H4ClO4",
        "id": "cpd19575",
        "inchikey": "OYEYSZZDZDSDCR-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "3-Chloro-2-methyldienelactone",
        "notes": [
            "GC"
        ],
        "pka": "1:12:2.68",
        "pkb": "1:6:-7.08",
        "smiles": "CC1=C(Cl)/C(=C\\C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-2-methylmaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chloro-2-methylmaleylacetate; 3-chloro-2-methyl-maleylacetate",
            "KEGG: C18310",
            "MetaCyc: CPD-10845"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -175.71,
        "deltagerr": 1.06,
        "formula": "C7H5ClO5",
        "id": "cpd19576",
        "inchikey": "YXWGPDFKFBYCFE-ZZXKWVIFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "3-Chloro-2-methylmaleylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.32;1:10:15.17;1:13:3.70",
        "pkb": "1:4:-8.54",
        "smiles": "C/C(C(=O)[O-])=C(\\Cl)C(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyl-3-oxoadipate-enol-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methyl-3-oxoadipate-enol-lactone; 4-methyl-3-oxoadipate-enol-lactone",
            "KEGG: C18311",
            "MetaCyc: CPD-10825"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.66,
        "deltagerr": 1.66,
        "formula": "C7H7O4",
        "id": "cpd19577",
        "inchikey": "DAJDHKXIQYXYPH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "4-Methyl-3-oxoadipate-enol-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.34;1:10:3.96",
        "pkb": "1:9:-7.22",
        "smiles": "CC1=C(CC(=O)[O-])OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyl-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methyl-3-oxoadipate; 4-methyl-3-ketoadipate; 4-methyl-3-oxoadipate",
            "KEGG: C18312",
            "MetaCyc: CPD-10826"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -108.55,
        "deltagerr": 0.44,
        "formula": "C7H8O5",
        "id": "cpd19578",
        "inchikey": "HKHNBKNLBZMXIV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "4-Methyl-3-oxoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.62;1:3:15.42;1:10:4.37",
        "pkb": "1:8:-7.61",
        "smiles": "CC(CC(=O)[O-])C(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LL-37",
        "abstract_compound": null,
        "aliases": [
            "Name: Cathelicidin LL-37; LL-37",
            "KEGG: C18313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19579",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LL-37",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phthalate 3,4-cis-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Phthalate 3,4-cis-dihydrodiol; cis-3,4-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate; phthalate 3,4-cis-dihydrodiol; phthalate-3,4-cis-dihydrodiol",
            "KEGG: C18314",
            "MetaCyc: CIS-34-DIHYDROXYCYCLOHEXA-162-DIENE-"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -166.85,
        "deltagerr": 1.44,
        "formula": "C8H6O6",
        "id": "cpd19580",
        "inchikey": "SBNAJYFFJXNDIG-NJGYIYPDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Phthalate 3,4-cis-dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.37;1:10:5.16;1:12:1.96;1:14:14.83",
        "pkb": "1:8:-3.59;1:14:-3.36",
        "smiles": "O=C([O-])C1=C(C(=O)[O-])[C@@H](O)[C@@H](O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methyl-5-nitrocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methyl-5-nitrocatechol; 4-methyl-5-nitrocatechol; 4M5NC",
            "KEGG: C18315",
            "MetaCyc: CPD-9134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO4",
        "id": "cpd19581",
        "inchikey": "WLLRAKCRHPMKNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "4-Methyl-5-nitrocatechol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:7.35;1:10:11.40",
        "pkb": "1:9:-7.47;1:10:-6.37",
        "smiles": "Cc1cc(O)c(O)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-5-methylquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-5-methyl-1,4-benzoquinone; 2-Hydroxy-5-methylquinone; 2-hydroxy-5-methylquinone; 2H5MQ",
            "KEGG: C18316",
            "MetaCyc: CPD-9135"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.07,
        "deltagerr": 2.17,
        "formula": "C7H5O3",
        "id": "cpd19582",
        "inchikey": "BMBZVGUSOUAIMK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "2-Hydroxy-5-methylquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:5.92",
        "pkb": "1:8:-8.99;1:10:-5.14",
        "smiles": "CC1=CC(=O)C([O-])=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Trihydroxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-THT; 2,4,5-Trihydroxytoluene; 2,4,5-trihydroxytoluene",
            "KEGG: C18317",
            "MetaCyc: CPD-9136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.65,
        "deltagerr": 1.5,
        "formula": "C7H8O3",
        "id": "cpd19583",
        "inchikey": "QKGQHTCUNGPCIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "2,4,5-Trihydroxytoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.33;1:9:14.28;1:10:9.71",
        "pkb": "1:8:-5.58;1:9:-6.22;1:10:-5.95",
        "smiles": "Cc1cc(O)c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxy-5-methyl-6-oxohexa-2,4-dienoate; 2,4-dihydroxy-5-methyl-6-oxohexa-2,4-dienoic acid; DHMOHA; cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate",
            "KEGG: C18318",
            "MetaCyc: CPD-9137"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.88,
        "deltagerr": 0.57,
        "formula": "C7H7O5",
        "id": "cpd19584",
        "inchikey": "YKJSDORVRVLNNE-JYZMYEGWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.99;1:11:3.25;1:12:12.13",
        "pkb": "1:1:-5.61;1:10:-5.85;1:12:-6.51",
        "smiles": "C/C(C=O)=C(O)/C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylbutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylbutyrate; 2-Methylbutyric acid; 2-methylbutyrate; CPD-7076; alpha-methylbutyrate",
            "KEGG: C18319",
            "MetaCyc: CPD-7076",
            "PlantCyc: CPD-7076"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.94,
        "deltagerr": 0.35,
        "formula": "C5H9O2",
        "id": "cpd19585",
        "inchikey": "WLAMNBDJUVNPJU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "2-Methylbutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.97",
        "pkb": "",
        "smiles": "CCC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Amino-2-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-2-nitrotoluene",
            "KEGG: C18320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8N2O2",
        "id": "cpd19586",
        "inchikey": "GDIIPKWHAQGCJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-Amino-2-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:2.43",
        "smiles": "Cc1ccc(N)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-Decaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-Decaprenyl diphosphate; (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate; mono-trans,octa-cis-decaprenyl diphosphate; omega, mono-E,octa-Z-decaprenyl diphosphate; omega, mono-E,poly-Z-decaprenyl diphosphate; omega, mono-trans,octa-cis-decaprenyl diphosphate; omega, mono-trans,poly-cis-decaprenyl diphosphate",
            "EcoCyc: CPD-11984",
            "KEGG: C18321",
            "MetaCyc: CPD-11984"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -186.37,
        "deltagerr": 5.06,
        "formula": "C50H82O7P2",
        "id": "cpd19587",
        "inchikey": "FSCYHDCTHRVSKN-DJNGBRKISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.0,
        "name": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-Decaprenyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:3.20;1:22:1.77;1:23:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mesaconyl-C4-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-carboxybut-2-enoyl-CoA; 3-methylfumaryl-CoA; Mesaconyl-C4-CoA; mesaconyl-C4-CoA",
            "KEGG: C18323",
            "MetaCyc: CPD-14205"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -491.02,
        "deltagerr": 2.05,
        "formula": "C26H35N7O19P3S",
        "id": "cpd19588",
        "inchikey": "UQKJYLOHHMRSFE-CBBDEUQJSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 879.0,
        "name": "Mesaconyl-C4-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.47;1:29:2.87;1:39:0.89;1:40:5.94;1:54:0.82",
        "pkb": "1:46:-1.06;1:48:4.89;1:50:-7.46",
        "smiles": "C/C(=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-Methylsuccinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-Methylsuccinyl-CoA; (2S)-methylsuccinyl-CoA; Methylsuccinyl-CoA; Methylsuccinyl-coenzyme A; methylsuccinyl-CoA",
            "KEGG: C18324",
            "MetaCyc: CPD-9407"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -489.03,
        "deltagerr": 1.91,
        "formula": "C26H37N7O19P3S",
        "id": "cpd19589",
        "inchikey": "OUFHQHVVFSERRI-VKBDFPRVSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.0,
        "name": "(2S)-Methylsuccinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.01;1:29:3.20;1:39:0.92;1:40:5.94;1:54:0.83",
        "pkb": "1:46:-1.06;1:48:4.93;1:50:-7.46",
        "smiles": "C[C@@H](CC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Feruloylagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(trans-4'-hydroxy-3'-methoxycinnamoylamino)-4-guanidinobutane; Feruloylagmatine; feruloylagmatine",
            "KEGG: C18325",
            "MetaCyc: CPD-12236",
            "PlantCyc: CPD-12236"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 167.54,
        "deltagerr": 1.83,
        "formula": "C15H23N4O3",
        "id": "cpd19590",
        "inchikey": "UBMDAKWARMURDL-FNORWQNLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Feruloylagmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.85;1:20:9.88",
        "pkb": "1:7:-0.93;1:9:12.23;1:14:-0.19;1:20:-5.09;1:21:-4.90",
        "smiles": "COc1cc(/C=C/C(=O)NCCCCNC(N)=[NH2+])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Coumaroylputrescine",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Coumaroylputrescine",
            "KEGG: C18326"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.83,
        "deltagerr": 1.06,
        "formula": "C13H19N2O2",
        "id": "cpd19591",
        "inchikey": "CJHDBEPXEKGBDW-VMPITWQZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "p-Coumaroylputrescine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.23;1:17:9.30",
        "pkb": "1:7:10.03;1:11:-0.31;1:17:-5.95",
        "smiles": "[NH3+]CCCCNC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Octaketide intermediate 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Octaketide intermediate 1",
            "KEGG: C18327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17O8RS",
        "id": "cpd19592",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Octaketide intermediate 1",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.57;1:5:14.06;1:9:12.48;1:11:9.09;1:14:9.68;1:25:17.65",
        "pkb": "1:25:-3.32",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC1(O)CC(=O)CC(=O)C1C(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Octaketide intermediate 2",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Octaketide intermediate 2",
            "KEGG: C18328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19O8RS",
        "id": "cpd19593",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Octaketide intermediate 2",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.36;1:8:9.19;1:13:8.50;1:15:12.39;1:18:15.29;1:19:13.88",
        "pkb": "1:18:-2.80;1:19:-3.28",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC1(O)CC(O)CC(=O)C1C(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Octaketide intermediate 3",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Octaketide intermediate 3",
            "KEGG: C18329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15O6RS",
        "id": "cpd19594",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Octaketide intermediate 3",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.05;1:11:15.05;1:13:10.19;1:15:12.55;1:19:8.36",
        "pkb": "1:19:-5.21;1:20:-7.44;1:23:-5.80",
        "smiles": "*SC(=O)CC(=O)CC(=O)Cc1cccc(O)c1C(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Decaketide intermediate 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Decaketide intermediate 1",
            "KEGG: C18330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H21O10RS",
        "id": "cpd19595",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Decaketide intermediate 1",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.84;1:5:17.73;1:9:10.24;1:11:9.31;1:14:12.48;1:22:15.00;1:26:8.34;1:31:14.01",
        "pkb": "1:31:-3.32",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC1(O)CC(=O)CC(=O)C1C(=O)CC(=O)CC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Decaketide intermediate 2",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Decaketide intermediate 2",
            "KEGG: C18331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23O10RS",
        "id": "cpd19596",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Decaketide intermediate 2",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.68;1:8:9.87;1:10:14.04;1:13:8.33;1:15:12.38;1:25:15.09;1:26:15.75;1:28:8.91",
        "pkb": "1:25:-2.80;1:26:-3.28",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC1(O)CC(O)CC(=O)C1C(=O)CC(=O)CC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Decaketide intermediate 3",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Decaketide intermediate 3",
            "KEGG: C18332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H19O8RS",
        "id": "cpd19597",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Decaketide intermediate 3",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.51;1:10:14.71;1:11:15.32;1:13:8.79;1:15:10.48;1:19:9.36;1:26:8.26",
        "pkb": "1:19:-5.21",
        "smiles": "*SC(=O)CC(=O)CC(=O)Cc1cccc(O)c1C(=O)CC(=O)CC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Decaketide intermediate 4",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Decaketide intermediate 4",
            "KEGG: C18333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23O10RS",
        "id": "cpd19598",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Decaketide intermediate 4",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.83;1:5:17.73;1:9:10.23;1:11:9.31;1:14:12.48;1:22:15.00;1:26:8.33;1:31:14.01",
        "pkb": "1:31:-3.32",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC1(O)CC(=O)CC(=O)C1C(=O)CC(=O)CC(=O)CC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Decaketide intermediate 5",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Decaketide intermediate 5",
            "KEGG: C18334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25O10RS",
        "id": "cpd19599",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Decaketide intermediate 5",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.68;1:8:9.86;1:10:14.04;1:13:8.32;1:15:12.38;1:26:8.89;1:31:15.09;1:32:15.75",
        "pkb": "1:31:-2.80;1:32:-3.28",
        "smiles": "*SC(=O)CC(=O)CC(=O)CC1(O)CC(O)CC(=O)C1C(=O)CC(=O)CC(=O)CC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,12-Decaketide intermediate 6",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,12-Decaketide intermediate 6",
            "KEGG: C18335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H21O8RS",
        "id": "cpd19600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,9,12-Decaketide intermediate 6",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.51;1:10:14.71;1:11:15.32;1:13:8.78;1:15:10.47;1:19:9.35;1:26:8.25",
        "pkb": "1:19:-5.21",
        "smiles": "*SC(=O)CC(=O)CC(=O)Cc1cccc(O)c1C(=O)CC(=O)CC(=O)CC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,12-Decaketide intermediate 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,12-Decaketide intermediate 1",
            "KEGG: C18336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H19O9RS",
        "id": "cpd19601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,12-Decaketide intermediate 1",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.71;1:10:12.58;1:11:14.92;1:13:9.01;1:15:10.91;1:19:15.62;1:26:8.47;1:31:7.66",
        "pkb": "1:19:-4.92;1:31:-6.64",
        "smiles": "*SC(=O)CC(=O)CC(=O)Cc1cc(O)cc(O)c1C(=O)CC(=O)CC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,14-Decaketide intermediate 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,14-Decaketide intermediate 1",
            "KEGG: C18337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H17O8RS",
        "id": "cpd19602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "9,14-Decaketide intermediate 1",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.93;1:11:12.49;1:13:9.06;1:15:10.41;1:19:8.54;1:29:7.87;1:30:9.74",
        "pkb": "1:19:-5.38;1:29:-6.24;1:30:-6.09",
        "smiles": "*SC(=O)CC(=O)CC(=O)Cc1cc2cc(O)cc(O)c2c(O)c1C(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Carboxyvanillic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-5-methoxy-1,3-benzenedicarboxylate; 4-Hydroxy-5-methoxyisophthalate; 5-Carboxyvanillate; 5-Carboxyvanillic acid; 5-carboxyvanillate",
            "KEGG: C18338",
            "MetaCyc: CPD-11853"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -167.32,
        "deltagerr": 1.18,
        "formula": "C9H6O6",
        "id": "cpd19603",
        "inchikey": "NLSSJYQPZIQJNC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "5-Carboxyvanillic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.98;1:13:4.16;1:14:2.30",
        "pkb": "1:8:-5.53;1:10:-4.91",
        "smiles": "COc1cc(C(=O)[O-])cc(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ascorbic acid-2-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: AA-2G; L-Ascorbic acid-2-glucoside",
            "KEGG: C18339"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -197.05,
        "deltagerr": 0.83,
        "formula": "C12H17O11",
        "id": "cpd19604",
        "inchikey": "MLSJBGYKDYSOAE-DCWMUDTNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "L-Ascorbic acid-2-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.78;1:10:3.94;1:11:13.42;1:12:15.93;1:19:12.18;1:20:14.46;1:21:12.98;1:23:15.00",
        "pkb": "1:10:-7.64;1:11:-3.56;1:12:-2.98;1:19:-3.95;1:20:-3.68;1:21:-3.65;1:23:-2.98",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium L-ascorbic acid-2-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: AP; Magnesium L-ascorbic acid-2-phosphate; VC-PMG",
            "KEGG: C18340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -353.89,
        "deltagerr": 0.9,
        "formula": "C6H7MgO9P",
        "id": "cpd19605",
        "inchikey": "ACFGRWJEQJVZTM-LEJBHHMKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Magnesium L-ascorbic acid-2-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.54;1:10:8.63;1:11:13.26;1:12:15.86;1:14:0.82;1:16:5.89;2:1:3.09",
        "pkb": "1:7:-7.56;1:10:-5.97;1:11:-3.56;1:12:-2.98",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])[O-].[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium L-ascorbic acid 2-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium L-ascorbic acid 2-phosphate; VCP-NA",
            "KEGG: C18341"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -353.89,
        "deltagerr": 0.9,
        "formula": "C6H10Na3O9P",
        "id": "cpd19606",
        "inchikey": "COYLQACMBFDVGI-BBMIDSLUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium L-ascorbic acid 2-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:12.54;1:10:8.63;1:11:13.26;1:12:15.86;1:14:0.82;1:16:5.89",
        "pkb": "1:7:-7.56;1:10:-5.97;1:11:-3.56;1:12:-2.98",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])[O-].[NaH].[NaH].[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-o-Ethyl-L-ascorbic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-Ethyl-L-ascorbic acid; 3-o-Ethyl-L-ascorbic acid; L-Ascorbic acid ethyl ester; L-ascorbic acid ethyl ester",
            "KEGG: C18342"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.7,
        "deltagerr": 0.71,
        "formula": "C8H11O6",
        "id": "cpd19607",
        "inchikey": "GXRFOOHMMLYYNW-UJURSFKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "3-o-Ethyl-L-ascorbic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:13.76;1:10:4.29;1:11:13.33;1:12:15.88",
        "pkb": "1:6:-5.08;1:7:-8.42;1:10:-7.48;1:11:-3.56;1:12:-2.98",
        "smiles": "CCOC1=C([O-])[C@@H]([C@@H](O)CO)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-n-Butylresorcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-n-Butylresorcinol; Rucinol (TN)",
            "KEGG: C18343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.07,
        "deltagerr": 1.09,
        "formula": "C10H14O2",
        "id": "cpd19608",
        "inchikey": "CSHZYWUPJWVTMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "4-n-Butylresorcinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.91;1:8:9.55",
        "pkb": "1:7:-5.62;1:8:-5.66",
        "smiles": "CCCCc1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenosine 5'-phosphate disodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosine 5'-phosphate disodium",
            "KEGG: C18344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -132.21,
        "deltagerr": 0.58,
        "formula": "C10H12N5Na2O7P",
        "id": "cpd19609",
        "inchikey": "QGXLVXZRPRRCRP-IDIVVRGQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Adenosine 5'-phosphate disodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.46;1:16:18.54;1:18:13.98;1:21:1.23;1:22:6.27;2:1:3.09;3:1:3.09",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:3.92;1:16:-6.38;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-hydroxy-4-(2-methoxy-2-oxoethylidene)pent-2-enedioate; 4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate; 4-carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate; CHMOD",
            "KEGG: C18345",
            "MetaCyc: CPD-13530"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -239.12,
        "deltagerr": 1.34,
        "formula": "C8H6O7",
        "id": "cpd19610",
        "inchikey": "GMSSRLGBUSZBFV-DSLBBWRCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.47;1:10:11.22;1:12:3.25",
        "pkb": "1:10:-6.66;1:14:-6.85",
        "smiles": "COC(=O)/C=C(/C=C(\\O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methoxy potassium salicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxy potassium salicylate; 4MSK",
            "KEGG: C18346"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.34,
        "deltagerr": 1.09,
        "formula": "C8H8KO4",
        "id": "cpd19611",
        "inchikey": "YIKFQLYFPHZLOR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-Methoxy potassium salicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:9:3.09;2:10:12.58",
        "pkb": "2:10:-6.05;2:11:-4.86",
        "smiles": "COc1ccc(C(=O)[O-])c(O)c1.[KH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,5'-Dehydrodivanillate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-dihydroxy-3,3'-dimethoxy-5,5'-dicarboxybiphenyl; 5,5'-Dehydrodivanillate; 5,5'-dehydrodivanillate; DDVA",
            "KEGG: C18347",
            "MetaCyc: CPD-11859"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -168.95,
        "deltagerr": 2.32,
        "formula": "C16H12O8",
        "id": "cpd19612",
        "inchikey": "QGCWGSXMGCSFDM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "5,5'-Dehydrodivanillate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.36;1:11:13.92;1:19:3.78;1:23:4.38",
        "pkb": "1:8:-5.33;1:11:-5.33;1:15:-4.60;1:20:-5.21",
        "smiles": "COc1cc(C(=O)[O-])cc(-c2cc(C(=O)[O-])cc(OC)c2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl; 2,2',3-trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl; OH-DDVA",
            "KEGG: C18348",
            "MetaCyc: CPD-11860"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -192.39,
        "deltagerr": 2.04,
        "formula": "C15H10O8",
        "id": "cpd19613",
        "inchikey": "IOAGJFSRYOGIAF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.45;1:11:10.72;1:19:3.78;1:20:15.24;1:22:4.38",
        "pkb": "1:8:-5.33;1:11:-6.52;1:15:-4.91;1:20:-6.36",
        "smiles": "COc1cc(C(=O)[O-])cc(-c2cc(C(=O)[O-])cc(O)c2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E)-4-[2-(5-carboxylato-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxypent-2-enedioate; 4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate; OH-DDVA meta-cleavage product",
            "KEGG: C18349",
            "MetaCyc: CPD-11861"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -250.78,
        "deltagerr": 1.49,
        "formula": "C15H9O10",
        "id": "cpd19614",
        "inchikey": "VZGTUGLDTXOTPI-KMRISXCNSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.90;1:18:4.02;1:19:10.96;1:21:1.96;1:24:2.63",
        "pkb": "1:5:-7.57;1:8:-6.45;1:14:-4.91;1:19:-6.88",
        "smiles": "COc1cc(C(=O)[O-])cc(C(=O)/C=C(\\C=C(/O)C(=O)[O-])C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asulam",
        "abstract_compound": null,
        "aliases": [
            "Name: Asulam",
            "KEGG: C18350"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9N2O4S",
        "id": "cpd19615",
        "inchikey": "VGPYEHKOIGNJKV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Asulam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.03",
        "pkb": "1:7:2.02",
        "smiles": "COC(=O)[N-]S(=O)(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Aminocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydroxyaniline; 4-Amino-1,2-benzenediol; 4-Aminocatechol; 4-aminobenzene-1,2-diol",
            "KEGG: C18351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.25,
        "deltagerr": 1.5,
        "formula": "C6H7NO2",
        "id": "cpd19616",
        "inchikey": "KDHUXRBROABJBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "4-Aminocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.42;1:8:9.78",
        "pkb": "1:7:-6.63;1:8:-6.31;1:9:4.96",
        "smiles": "Nc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxocamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Oxocamphor; Oxocamphor; beta-Oxocamphor",
            "KEGG: C18352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.44,
        "deltagerr": 6.17,
        "formula": "C10H14O2",
        "id": "cpd19617",
        "inchikey": "DLKVHFJZTKTFRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "Oxocamphor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-8.15;1:12:-7.11",
        "smiles": "CC1(C)C2CCC1(C=O)C(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octaketide bicyclic intermediate",
        "abstract_compound": null,
        "aliases": [
            "Name: Octaketide bicyclic intermediate",
            "KEGG: C18353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H13O5R",
        "id": "cpd19618",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Octaketide bicyclic intermediate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.00;1:11:15.24;1:14:8.66;1:17:8.03;1:22:19.56",
        "pkb": "1:17:-6.02;1:19:-7.04;1:20:-8.17;1:21:-7.59",
        "smiles": "*C(=O)CC(=O)CC1=C(C(C)=O)C(=O)c2c(O)cccc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Chiral alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-hydroxybutanoate; (S)-4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-hydroxybutanoic acid; (S)-Chiral alcohol; chiral alcohol; intermediate5",
            "KEGG: C18354",
            "MetaCyc: CPD1A0-6105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.82,
        "deltagerr": 2.45,
        "formula": "C16H15O6",
        "id": "cpd19619",
        "inchikey": "XORAIIJQEIRUFP-NSHDSACASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "(S)-Chiral alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.72;1:16:3.72;1:17:8.22;1:20:15.01;1:22:19.08",
        "pkb": "1:17:-6.02;1:19:-7.13;1:20:-2.83",
        "smiles": "CC(=O)C1=C(C[C@H](O)CC(=O)[O-])Cc2cccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Chiral alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Chiral alcohol",
            "KEGG: C18355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15O5RS",
        "id": "cpd19620",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(R)-Chiral alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.64;1:17:8.22;1:19:19.08;1:20:14.85",
        "pkb": "1:17:-6.02;1:20:-2.80;1:21:-5.74;1:22:-7.15",
        "smiles": "*SC(=O)C[C@H](O)CC1=C(C(C)=O)C(=O)c2c(O)cccc2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Hemiketal",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Hemiketal; 2-((1R,3S),-1',9'-dihydroxy-1'-methyl-10'-oxo-3',4',5',10'-tetrahydro-1H-benzo[g]isochromen-3'-yl)acetate; 2-((1R,3S),-1',9'-dihydroxy-1'-methyl-10'-oxo-3',4',5',10'-tetrahydro-1H-benzo[g]isochromen-3'-yl)acetic acid; hemiketal; intermediate6",
            "KEGG: C18356",
            "MetaCyc: CPD1A0-6106"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.88,
        "deltagerr": 2.57,
        "formula": "C16H15O6",
        "id": "cpd19621",
        "inchikey": "YIEUIGLDTPWIHC-VQVVDHBBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "(S)-Hemiketal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.61;1:15:8.64;1:20:3.70;1:22:11.51",
        "pkb": "1:13:-4.39;1:15:-5.62;1:16:-7.87;1:22:-4.33",
        "smiles": "CC1(O)O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)cccc1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Hemiketal",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Hemiketal",
            "KEGG: C18357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15O5RS",
        "id": "cpd19622",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(R)-Hemiketal",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.61;1:15:8.64;1:22:11.51",
        "pkb": "1:13:-4.37;1:15:-5.62;1:16:-7.88;1:21:-5.78;1:22:-4.33",
        "smiles": "*SC(=O)C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2)C(C)(O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHK-OH",
        "abstract_compound": null,
        "aliases": [
            "Name: -[(1R,3S)-5,6,9,10-tetrahydroxy-1-methyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate; DHK-OH; DHKred-OH; Hydroxylated dihydrokalafungin; Hydroxylated dihydrokalafungin dihydroquinone",
            "KEGG: C18358",
            "MetaCyc: CPD-19412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.06,
        "deltagerr": 3.91,
        "formula": "C16H15O7",
        "id": "cpd19623",
        "inchikey": "YVNZMUZXESMJTM-RQJHMYQMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "DHK-OH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.54;1:16:9.21;1:20:3.63;1:22:8.26;1:23:11.49",
        "pkb": "1:13:-4.20;1:15:-6.07;1:16:-6.18;1:22:-6.13;1:23:-6.07",
        "smiles": "C[C@H]1O[C@H](CC(=O)[O-])Cc2c1c(O)c1c(O)ccc(O)c1c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrogranaticin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrogranaticin",
            "KEGG: C18359"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H21O10",
        "id": "cpd19624",
        "inchikey": "YJRUVYZQSJVSCI-GNHMSDOPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Dihydrogranaticin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:10.17;1:19:8.11;1:24:12.20;1:25:14.52;1:31:3.18",
        "pkb": "1:10:-4.90;1:14:-3.91;1:19:-5.68;1:24:-4.17;1:25:-3.41;1:27:-4.51",
        "smiles": "C[C@@H]1O[C@@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrokalafungin dihydroquinone form",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-[(1R,3S)-5,9,10-trihydroxy-1-methyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate; DHKred; Dihydrokalafungin dihydroquinone form",
            "KEGG: C18360",
            "MetaCyc: CPD-19413"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.77,
        "deltagerr": 3.54,
        "formula": "C16H15O6",
        "id": "cpd19625",
        "inchikey": "GBBQTBKHHWHZSJ-SFYZADRCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Dihydrokalafungin dihydroquinone form",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.47;1:16:9.58;1:20:3.80;1:22:10.89",
        "pkb": "1:13:-4.20;1:15:-5.66;1:16:-6.17;1:22:-6.07",
        "smiles": "C[C@H]1O[C@H](CC(=O)[O-])Cc2c1c(O)c1c(O)cccc1c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mafoprazine mesylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Mafoprazine mesylate",
            "KEGG: C18361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 216.19,
        "deltagerr": 4.47,
        "formula": "C23H32FN3O6S",
        "id": "cpd19626",
        "inchikey": "SEUMNMFHYBUUEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mafoprazine mesylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:14.49;2:5:-1.61",
        "pkb": "1:7:-3.88;1:11:7.29;1:17:-5.71;1:27:-4.46;1:28:-5.04",
        "smiles": "COc1cc(NC(C)=O)ccc1OCCC[NH+]1CCN(c2ccccc2F)CC1.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tepoxalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tepoxalin",
            "KEGG: C18362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.98,
        "deltagerr": 2.49,
        "formula": "C20H20ClN3O3",
        "id": "cpd19627",
        "inchikey": "XYKWNRUXCOIMFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Tepoxalin",
        "notes": [
            "GC"
        ],
        "pka": "1:26:8.53",
        "pkb": "1:7:-4.81;1:13:1.31;1:25:-7.53;1:26:-5.63",
        "smiles": "COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Firocoxib",
        "abstract_compound": null,
        "aliases": [
            "Name: Firocoxib",
            "KEGG: C18363"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20O5S",
        "id": "cpd19628",
        "inchikey": "FULAPETWGIGNMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Firocoxib",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:16.19",
        "pkb": "1:16:-5.03;1:21:-8.32",
        "smiles": "CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carprofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Carprofen",
            "KEGG: C18364"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 96.48,
        "deltagerr": 2.31,
        "formula": "C15H11ClNO2",
        "id": "cpd19629",
        "inchikey": "PUXBGTOOZJQSKH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Carprofen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.80;1:16:4.42",
        "pkb": "",
        "smiles": "CC(C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbetocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbetocin",
            "KEGG: C18365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -294.2,
        "deltagerr": 6.14,
        "formula": "C45H69N11O12S",
        "id": "cpd19630",
        "inchikey": "NSTRIRCPWQHTIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 987.0,
        "name": "Carbetocin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.59;1:12:13.06;1:22:11.42;1:31:12.15;1:35:12.72;1:44:12.44;1:48:11.83;1:68:15.55",
        "pkb": "",
        "smiles": "CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)CCCSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium iodate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium iodate",
            "KEGG: C18366"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "INaO3",
        "id": "cpd19631",
        "inchikey": "KPHCGMJVZXUBMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium iodate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:0.85;2:1:3.09",
        "pkb": "",
        "smiles": "[Na+].[O-][I+2]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malachite green",
        "abstract_compound": null,
        "aliases": [
            "Name: Malachite green",
            "KEGG: C18367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H25ClN2",
        "id": "cpd19632",
        "inchikey": "FDZZZRQASAIRJF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Malachite green",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:20:4.52",
        "smiles": "CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorine dioxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorine dioxide; Chlorine peroxide",
            "KEGG: C18368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HClO2",
        "id": "cpd19633",
        "inchikey": "YIRGBFIKWFVYMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorine dioxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[ClH]=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyldiaminoethylglycine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyldiaminoethylglycine hydrochloride; Alkylpolyaminoethylglycine hydrochloride",
            "KEGG: C18370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H15ClN3O2R",
        "id": "cpd19634",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkyldiaminoethylglycine hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.41;2:1:-7.00",
        "pkb": "1:2:7.97;1:5:3.38;1:8:9.58",
        "smiles": "*[NH2+]CCNCC[NH2+]CC(=O)[O-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stearyltrimethylammonium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Octadecanaminium, N,N,N-trimethyl-, chloride; Stearyltrimethylammonium chloride",
            "KEGG: C18371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.34,
        "deltagerr": 2.48,
        "formula": "C21H46ClN",
        "id": "cpd19635",
        "inchikey": "VBIIFPGSPJYLRR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Stearyltrimethylammonium chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorhexidine acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorhexidine acetate",
            "KEGG: C18372"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -6.86,
        "deltagerr": 7.68,
        "formula": "C26H40Cl2N10O4",
        "id": "cpd19636",
        "inchikey": "WDRFFJWBUDTUCA-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorhexidine acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:3:4.54;3:3:4.54",
        "pkb": "1:9:8.22;1:13:-4.51;1:14:10.52;1:21:-5.33;1:24:9.92;1:27:7.63",
        "smiles": "CC(=O)[O-].CC(=O)[O-].[NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetramethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neo-pynamin; Phthalthrin; Tetramethrin",
            "KEGG: C18373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.91,
        "deltagerr": 2.93,
        "formula": "C19H25NO4",
        "id": "cpd19637",
        "inchikey": "CXBMCYHAMVGWJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "Tetramethrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-7.44;1:19:-4.10",
        "smiles": "CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clostebol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Clostebol acetate",
            "KEGG: C18374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.58,
        "deltagerr": 6.9,
        "formula": "C21H29ClO3",
        "id": "cpd19638",
        "inchikey": "XYGMEFJSKQEBTO-KUJXMBTLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Clostebol acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-6.24;1:25:-7.09",
        "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Osaterone acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Osaterone acetate",
            "KEGG: C18375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -134.64,
        "deltagerr": 6.83,
        "formula": "C22H27ClO5",
        "id": "cpd19639",
        "inchikey": "KKTIOMQDFOYCEN-OFUYBIASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "Osaterone acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:17.83",
        "pkb": "1:18:-6.60;1:23:-8.09;1:28:-7.19",
        "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fursultiamine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Fursultiamine hydrochloride",
            "KEGG: C18376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.44,
        "deltagerr": 2.83,
        "formula": "C17H27ClN4O3S2",
        "id": "cpd19640",
        "inchikey": "OPGOLNDOMSBSCW-PXJKFVASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fursultiamine hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-7.00;2:22:15.90",
        "pkb": "2:1:-0.51;2:3:6.26;2:16:-4.95;2:22:-2.41;2:26:-3.14",
        "smiles": "C/C(=C(\\CCO)SSCC1CCCO1)N(C=O)Cc1c[nH+]c(C)nc1N.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiamine disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiamine disulfide",
            "KEGG: C18377"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 44.39,
        "deltagerr": 4.67,
        "formula": "C24H36N8O4S2",
        "id": "cpd19641",
        "inchikey": "GFEGEDUIIYDMOX-BMJUYKDLSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "Thiamine disulfide",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.60;1:25:16.20",
        "pkb": "1:2:-0.21;1:6:6.96;1:19:-2.41;1:25:-2.41;1:33:-0.81;1:35:6.56",
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1c[nH+]c(C)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Menadione sodium bisulfite",
        "abstract_compound": null,
        "aliases": [
            "Name: Menadione sodium bisulfite",
            "KEGG: C18378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.09,
        "deltagerr": 1.78,
        "formula": "C11H9NaO5S",
        "id": "cpd19642",
        "inchikey": "XDPFHGWVCTXHDX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Menadione sodium bisulfite",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.71;1:16:-1.47;2:1:3.09",
        "pkb": "1:8:-8.30;1:11:-7.44",
        "smiles": "CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium propionate",
            "KEGG: C18379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.91,
        "deltagerr": 0.2,
        "formula": "C6H10CaO4",
        "id": "cpd19643",
        "inchikey": "BCZXFFBUYPCTSJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Calcium propionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-6.45;1:11:-7.26",
        "smiles": "CCC(=O)O[Ca]OC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium levulinate anhydrous",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium levulinate anhydrous",
            "KEGG: C18380"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14CaO6",
        "id": "cpd19644",
        "inchikey": "VLCMYVBIKUWINR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium levulinate anhydrous",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.25;1:11:18.85",
        "pkb": "1:7:-8.00;1:8:-7.13;1:15:-7.52;1:16:-6.66",
        "smiles": "CC(=O)CCC(=O)O[Ca+2]OC(=O)CCC(=O)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium iodide",
            "KEGG: C18381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CaI2",
        "id": "cpd19645",
        "inchikey": "UNMYWSMUMWPJLR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium iodide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-9.00;3:1:-9.00",
        "pkb": "",
        "smiles": "[Ca+2].[I-].[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylendiamine dihydroiodide",
        "abstract_compound": null,
        "aliases": [
            "Name: EDDI; Ethylendiamine dihydroiodide",
            "KEGG: C18382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.74,
        "deltagerr": 0.71,
        "formula": "C2H10I2N2",
        "id": "cpd19646",
        "inchikey": "IWNWLPUNKAYUAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ethylendiamine dihydroiodide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-9.00;3:1:-9.00",
        "pkb": "1:3:9.69;1:4:6.98",
        "smiles": "[I-].[I-].[NH3+]CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium chondroitin sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium chondroitin sulfate",
            "KEGG: C18383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd19647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium chondroitin sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magnesium dipropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium dipropionate",
            "KEGG: C18384"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10MgO4",
        "id": "cpd19648",
        "inchikey": "WBDHLJWRBQEMOO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Magnesium dipropionate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-6.16;1:11:-7.00",
        "smiles": "C(=O)(CC)O[Mg+2]OC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium selenite",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium selenite",
            "KEGG: C18385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Na2O3Se",
        "id": "cpd19649",
        "inchikey": "BVTBRVFYZUCAKH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium selenite",
        "notes": [
            "GC"
        ],
        "pka": "1:2:1.20;1:3:6.80;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "O=[Se]([O-])[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfadimethoxine sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfadimethoxine sodium",
            "KEGG: C18386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N4NaO4S",
        "id": "cpd19650",
        "inchikey": "DQDZQHMCPDUUPC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulfadimethoxine sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:6.91;2:1:3.09",
        "pkb": "1:7:1.99;1:13:0.87;1:15:-7.09",
        "smiles": "COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamoyldapsone",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamoyldapsone",
            "KEGG: C18387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N3O4S2",
        "id": "cpd19651",
        "inchikey": "JDZPLYBLBIKFHJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Sulfamoyldapsone",
        "notes": [
            "GC"
        ],
        "pka": "1:17:19.72;1:21:9.01",
        "pkb": "1:16:1.91;1:17:0.43",
        "smiles": "Nc1ccc(S(=O)(=O)c2ccc(N)cc2S(N)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diminazene",
        "abstract_compound": null,
        "aliases": [
            "Name: Diminazene",
            "KEGG: C18388"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 89.64,
        "deltagerr": 7.3,
        "formula": "C14H17N7",
        "id": "cpd19652",
        "inchikey": "XNYZHCFCZNMTFY-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Diminazene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.91",
        "pkb": "1:4:10.99;1:10:-1.60;1:11:-6.46;1:12:-8.82;1:20:-9.41;1:21:12.07",
        "smiles": "NC(=[NH2+])c1ccc(/N=N/Nc2ccc(C(N)=[NH2+])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nicarbazin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nicarbazin",
            "KEGG: C18389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H18N6O6",
        "id": "cpd19653",
        "inchikey": "UKHWDRMMMYWSFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nicarbazin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:10.53;2:8:10.77;2:10:17.65",
        "pkb": "1:2:2.62;2:11:-5.14",
        "smiles": "Cc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emodepside",
        "abstract_compound": null,
        "aliases": [
            "Name: Emodepside",
            "KEGG: C18390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 711.07,
        "deltagerr": 16.78,
        "formula": "C60H90N6O14",
        "id": "cpd19654",
        "inchikey": "ZMQMTKVVAMWKNY-YSXLEBCMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.0,
        "name": "Emodepside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.28;1:48:18.89",
        "pkb": "1:22:1.63;1:49:-6.25;1:63:1.02;1:73:-6.85",
        "smiles": "CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dithiazanine iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dithiazanine iodide",
            "KEGG: C18391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 190.42,
        "deltagerr": 4.19,
        "formula": "C23H23IN2S2",
        "id": "cpd19655",
        "inchikey": "MNQDKWZEUULFPX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dithiazanine iodide",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-9.00",
        "pkb": "1:18:-1.98",
        "smiles": "CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromofenofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromofenofos",
            "KEGG: C18392"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -210.18,
        "deltagerr": 5.66,
        "formula": "C12H5Br4O5P",
        "id": "cpd19656",
        "inchikey": "MMYHZEDBTMXYAF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Bromofenofos",
        "notes": [
            "GC"
        ],
        "pka": "1:14:7.32;1:20:1.73;1:22:6.57",
        "pkb": "1:14:-7.11",
        "smiles": "O=P([O-])([O-])Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diiod-4-nitrophenol; Disophenol",
            "KEGG: C18393"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2I2NO3",
        "id": "cpd19657",
        "inchikey": "UVGTXNPVQOQFQW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Disophenol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.90",
        "pkb": "1:7:-8.15",
        "smiles": "O=[N+]([O-])c1cc(I)c([O-])c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anilofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Anilofos",
            "KEGG: C18394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H19ClNO3PS2",
        "id": "cpd19658",
        "inchikey": "NXQDBZGWYSEGFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Anilofos",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.39",
        "pkb": "1:15:-5.81",
        "smiles": "COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cadusafos",
        "abstract_compound": null,
        "aliases": [
            "Name: Cadusafos",
            "KEGG: C18395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H23O2PS2",
        "id": "cpd19659",
        "inchikey": "KXRPCFINVWWFHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Cadusafos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-7.41",
        "smiles": "CCOP(=O)(SC(C)CC)SC(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyridine",
            "KEGG: C18396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.98,
        "deltagerr": 0.85,
        "formula": "C8H11NO",
        "id": "cpd19660",
        "inchikey": "QRBVCAWHUSTDOT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "Methyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:5.26;1:9:-4.77",
        "smiles": "COCCc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanophos",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanophos; O-4-cyanophenyl O,O-dimethyl phosphorothioate; cyanophos",
            "KEGG: C18397",
            "MetaCyc: CPD-8968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10NO3PS",
        "id": "cpd19661",
        "inchikey": "SCKHCCSZFPSHGR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "Cyanophos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1ccc(C#N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichlofenthion",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichlofenthion",
            "KEGG: C18398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13Cl2O3PS",
        "id": "cpd19662",
        "inchikey": "WGOWCPGHOCIHBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Dichlofenthion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethephon",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-CEPA; 2-chloroethylphosphonate; 2-chloroethylphosphonic acid; Ethephon; ethephone",
            "KEGG: C18399",
            "MetaCyc: CPD-6941",
            "PlantCyc: CPD-6941"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -161.11,
        "deltagerr": 1.73,
        "formula": "C2H5ClO3P",
        "id": "cpd19663",
        "inchikey": "UDPGUMQDCGORJQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "Ethephon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.28;1:6:1.79",
        "pkb": "",
        "smiles": "O=P([O-])(O)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disulfoton",
        "abstract_compound": null,
        "aliases": [
            "Name: Disulfoton; Ethylthiometon",
            "KEGG: C18400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H19O2PS3",
        "id": "cpd19664",
        "inchikey": "DOFZAZXDOSGAJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Disulfoton",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)SCCSCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosetyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosetyl",
            "KEGG: C18401"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6O3P",
        "id": "cpd19665",
        "inchikey": "VUERQRKTYBIULR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Fosetyl",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.19",
        "pkb": "",
        "smiles": "CCO[PH](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosthiazate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosthiazate",
            "KEGG: C18402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18NO3PS2",
        "id": "cpd19666",
        "inchikey": "DUFVKSUJRWYZQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Fosthiazate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=O)(SC(C)CC)N1CCSC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pirimiphos-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pirimiphos-methyl; Pirimiphosmethyl",
            "KEGG: C18403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20N3O3PS",
        "id": "cpd19667",
        "inchikey": "QHOQHJPRIBSPCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Pirimiphos-methyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:5.09;1:4:-1.49",
        "smiles": "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Profenofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Profenofos",
            "KEGG: C18404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15BrClO3PS",
        "id": "cpd19668",
        "inchikey": "QYMMJNLHFKGANY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Profenofos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-8.30",
        "smiles": "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prothiofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Prothiofos",
            "KEGG: C18405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15Cl2O2PS2",
        "id": "cpd19669",
        "inchikey": "FITIWKDOCAUBQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Prothiofos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyraclofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyraclofos",
            "KEGG: C18406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18ClN2O3PS",
        "id": "cpd19670",
        "inchikey": "QHGVXILFMXYDRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Pyraclofos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:0.14;1:9:-8.66",
        "smiles": "CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolclofos-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolclofos-methyl",
            "KEGG: C18407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11Cl2O3PS",
        "id": "cpd19671",
        "inchikey": "OBZIQQJJIKNWNO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Tolclofos-methyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acrinathrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acrinathrin",
            "KEGG: C18408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H21F6NO5",
        "id": "cpd19672",
        "inchikey": "YLFSVIMMRPNPFK-WEQBUNFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.0,
        "name": "Acrinathrin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:10.65;1:17:15.02",
        "pkb": "1:9:-7.32;1:16:-6.66;1:32:-3.69",
        "smiles": "CC1(C)[C@@H](/C=C\\C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cycloprothrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cycloprothrin",
            "KEGG: C18409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.25,
        "deltagerr": 5.91,
        "formula": "C26H21Cl2NO4",
        "id": "cpd19673",
        "inchikey": "CGTWCAVZZBLHQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "Cycloprothrin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.64",
        "pkb": "1:12:-4.87;1:15:-7.26;1:25:-3.66",
        "smiles": "CCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etofenprox",
        "abstract_compound": null,
        "aliases": [
            "Name: Etofenprox",
            "KEGG: C18410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 263.18,
        "deltagerr": 2.7,
        "formula": "C25H28O3",
        "id": "cpd19674",
        "inchikey": "YREQHYQNNWYQCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Etofenprox",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.54;1:15:-4.20;1:24:-4.94",
        "smiles": "CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenpropathrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenpropathrin",
            "KEGG: C18411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.28,
        "deltagerr": 5.52,
        "formula": "C22H23NO3",
        "id": "cpd19675",
        "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Fenpropathrin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:10.65",
        "pkb": "1:7:-7.14;1:16:-3.69",
        "smiles": "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Silafluofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Silafluofen",
            "KEGG: C18412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H29FO2Si",
        "id": "cpd19676",
        "inchikey": "HPYNBECUCCGGPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Silafluofen",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-4.87;1:22:-3.71",
        "smiles": "CCOc1ccc([Si](C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tralomethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tralomethrin",
            "KEGG: C18413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H19Br4NO3",
        "id": "cpd19677",
        "inchikey": "YWSCPYYRJXKUDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.0,
        "name": "Tralomethrin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.65",
        "pkb": "1:6:-7.14;1:16:-3.69",
        "smiles": "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1C(Br)C(Br)(Br)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alanycarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Alanycarb",
            "KEGG: C18414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.28,
        "deltagerr": 4.39,
        "formula": "C17H25N3O4S2",
        "id": "cpd19678",
        "inchikey": "GMAUQNJOSOMMHI-JXAWBTAJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Alanycarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:3.46;1:15:-7.44;1:22:0.50",
        "smiles": "CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(/C)SC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benthiavalicarb isopropyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Benthiavalicarb isopropyl",
            "KEGG: C18415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.31,
        "deltagerr": 2.62,
        "formula": "C18H24FN3O3S",
        "id": "cpd19679",
        "inchikey": "USRKFGIXLGKMKU-ABAIWWIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Benthiavalicarb isopropyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:12.33;1:4:13.28",
        "pkb": "1:14:-4.31;1:18:1.60",
        "smiles": "CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbosulfan",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbosulfan",
            "KEGG: C18416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.53,
        "deltagerr": 3.07,
        "formula": "C20H32N2O3S",
        "id": "cpd19680",
        "inchikey": "JLQUFIHWVLZVTJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Carbosulfan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-4.95;1:16:2.38",
        "smiles": "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desmedipham",
        "abstract_compound": null,
        "aliases": [
            "Name: Desmedipham",
            "KEGG: C18417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.01,
        "deltagerr": 2.19,
        "formula": "C16H16N2O4",
        "id": "cpd19681",
        "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Desmedipham",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.15;1:17:12.55",
        "pkb": "1:9:-1.18;1:17:-1.15",
        "smiles": "CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoprocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoprocarb",
            "KEGG: C18418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.35,
        "deltagerr": 1.19,
        "formula": "C11H15NO2",
        "id": "cpd19682",
        "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "Isoprocarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1ccccc1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxamyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxamyl",
            "KEGG: C18419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.45,
        "deltagerr": 3.67,
        "formula": "C7H13N3O3S",
        "id": "cpd19683",
        "inchikey": "KZAUOCCYDRDERY-UITAMQMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "Oxamyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.86",
        "pkb": "1:6:-9.81;1:7:-1.70",
        "smiles": "CNC(=O)O/N=C(\\SC)C(=O)N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenmedipham",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenmedipham",
            "KEGG: C18420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.26,
        "deltagerr": 2.27,
        "formula": "C16H16N2O4",
        "id": "cpd19684",
        "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Phenmedipham",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.16;1:18:12.55",
        "pkb": "1:7:-1.15;1:18:-1.14",
        "smiles": "COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propamocarb hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Propamocarb hydrochloride",
            "KEGG: C18421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.45,
        "deltagerr": 1.49,
        "formula": "C9H21ClN2O2",
        "id": "cpd19685",
        "inchikey": "MKIMSXGUTQTKJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Propamocarb hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.18;2:1:-7.00",
        "pkb": "1:2:9.30",
        "smiles": "CCCOC(=O)NCCC[NH+](C)C.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyributicarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyributicarb",
            "KEGG: C18422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22N2O2S",
        "id": "cpd19686",
        "inchikey": "VTRWMTJQBQJKQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Pyributicarb",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-5.43;1:21:1.48",
        "smiles": "COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiodicarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiodicarb",
            "KEGG: C18423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.39,
        "deltagerr": 7.23,
        "formula": "C10H18N4O4S3",
        "id": "cpd19687",
        "inchikey": "XDOTVMNBCQVZKG-OXAWKVHCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Thiodicarb",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:0.45;1:14:-0.09",
        "smiles": "CS/C(C)=N\\OC(=O)N(C)SN(C)C(=O)O/N=C(/C)SC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metam-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbam; Metam-sodium",
            "KEGG: C18424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NNaS2",
        "id": "cpd19688",
        "inchikey": "AFCCDDWKHLHPDF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Metam-sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.85;1:4:2.05;2:1:3.09",
        "pkb": "",
        "smiles": "CNC(=S)[S-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cumyluron",
        "abstract_compound": null,
        "aliases": [
            "Name: Cumyluron",
            "KEGG: C18425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 230.83,
        "deltagerr": 1.83,
        "formula": "C17H19ClN2O",
        "id": "cpd19689",
        "inchikey": "VYNOULHXXDFBLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Cumyluron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.57",
        "pkb": "1:13:-1.88",
        "smiles": "CC(C)(NC(=O)NCc1ccccc1Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorfluazuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorfluazuron",
            "KEGG: C18426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H9Cl3F5N3O3",
        "id": "cpd19690",
        "inchikey": "UISUNVFOGSJSKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "Chlorfluazuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.05;1:12:15.90",
        "pkb": "1:14:-9.71;1:21:-8.87;1:23:0.12",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Daimuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Daimuron",
            "KEGG: C18427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.52,
        "deltagerr": 1.96,
        "formula": "C17H20N2O",
        "id": "cpd19691",
        "inchikey": "NNYRZQHKCHEXSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Daimuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.89",
        "pkb": "1:13:-3.03",
        "smiles": "Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diuron",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-dimethyl-3-(3,4-dichlorophenyl)urea; 1-(3,4-dichlorophenyl)-3,3-dimethylurea; 3-(3,4-Dichlorophenyl)-1,1-dimethylurea; Diuron; diuron",
            "KEGG: C18428",
            "MetaCyc: CPD-16775"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.65,
        "deltagerr": 2.08,
        "formula": "C9H10Cl2N2O",
        "id": "cpd19692",
        "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Diuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.18",
        "pkb": "1:13:-3.24",
        "smiles": "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flucetosulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Flucetosulfuron",
            "KEGG: C18429"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21FN5O8S",
        "id": "cpd19693",
        "inchikey": "FICWGWVVIRLNRB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 487.0,
        "name": "Flucetosulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.14;1:9:5.22",
        "pkb": "1:4:2.69;1:6:-3.32;1:20:0.55;1:30:-4.24",
        "smiles": "COCC(=O)OC(c1ncccc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1)C(C)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flufenoxuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Flufenoxuron",
            "KEGG: C18430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H11ClF6N2O3",
        "id": "cpd19694",
        "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "Flufenoxuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.53;1:9:8.99",
        "pkb": "1:13:-9.09;1:22:-3.73",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iodosulfuron-methyl-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodosulfuron-methyl sodium salt; Iodosulfuron-methyl-sodium",
            "KEGG: C18431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13IN5NaO6S",
        "id": "cpd19695",
        "inchikey": "JUJFQMPKBJPSFZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Iodosulfuron-methyl-sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.57;1:9:2.49;2:1:3.09",
        "pkb": "1:2:-4.81;1:4:1.27;1:27:-6.99",
        "smiles": "COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isouron",
        "abstract_compound": null,
        "aliases": [
            "Name: Isouron",
            "KEGG: C18432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.75,
        "deltagerr": 2.08,
        "formula": "C10H17N3O2",
        "id": "cpd19696",
        "inchikey": "JLLJHQLUZAKJFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Isouron",
        "notes": [
            "GC"
        ],
        "pka": "1:6:8.82",
        "pkb": "1:4:-0.97;1:14:-7.21",
        "smiles": "CN(C)C(=O)Nc1cc(C(C)(C)C)on1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Karbutilate",
        "abstract_compound": null,
        "aliases": [
            "Name: Karbutilate",
            "KEGG: C18433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.71,
        "deltagerr": 2.18,
        "formula": "C14H21N3O3",
        "id": "cpd19697",
        "inchikey": "UQVYUTAMNICZNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Karbutilate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.38;1:13:12.71",
        "pkb": "1:12:-3.24;1:13:-1.09",
        "smiles": "CN(C)C(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lufenuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Lufenuron",
            "KEGG: C18434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H8Cl2F8N2O3",
        "id": "cpd19698",
        "inchikey": "PWPJGUXAGUPAHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "Lufenuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.02;1:10:15.71;1:25:14.87",
        "pkb": "1:14:-9.05;1:21:-5.21",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Siduron",
        "abstract_compound": null,
        "aliases": [
            "Name: Siduron",
            "KEGG: C18435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 215.61,
        "deltagerr": 2.29,
        "formula": "C14H20N2O",
        "id": "cpd19699",
        "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Siduron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.56",
        "pkb": "1:11:-2.14",
        "smiles": "CC1CCCCC1NC(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tebuthiuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Tebuthiuron",
            "KEGG: C18436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.72,
        "deltagerr": 2.22,
        "formula": "C9H16N4OS",
        "id": "cpd19700",
        "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Tebuthiuron",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.66",
        "pkb": "1:2:-0.32;1:15:-7.07",
        "smiles": "CNC(=O)N(C)c1nnc(C(C)(C)C)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Teflubenzuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Teflubenzuron",
            "KEGG: C18437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.18,
        "deltagerr": 4.29,
        "formula": "C14H6Cl2F4N2O2",
        "id": "cpd19701",
        "inchikey": "CJDWRQLODFKPEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Teflubenzuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.04;1:9:8.98",
        "pkb": "1:17:-9.16",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azimsulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Azimsulfuron",
            "KEGG: C18438"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H15N10O5S",
        "id": "cpd19702",
        "inchikey": "MAHPNPYYQAIOJN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "Azimsulfuron",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.11;1:9:5.05",
        "pkb": "1:4:2.68;1:6:-3.40;1:20:-0.39;1:24:-4.99;1:26:-2.05",
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclosulfamuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclosulfamuron",
            "KEGG: C18439"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18N5O6S",
        "id": "cpd19703",
        "inchikey": "IHBQHUGCFBWSJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Cyclosulfamuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.28;1:9:3.41;1:16:12.78;1:24:16.96",
        "pkb": "1:4:2.57;1:6:-3.39;1:16:-2.55",
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethoxysulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethoxysulfuron",
            "KEGG: C18440"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17N4O7S",
        "id": "cpd19704",
        "inchikey": "UWVKRNOCDUPIDM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Ethoxysulfuron",
        "notes": [
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        ],
        "pka": "1:7:12.93;1:9:2.04",
        "pkb": "1:4:2.88;1:6:-3.38;1:11:-6.99;1:25:-4.94",
        "smiles": "CCOc1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flazasulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Flazasulfuron",
            "KEGG: C18441"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H11F3N5O5S",
        "id": "cpd19705",
        "inchikey": "HWATZEJQIXKWQS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Flazasulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.10;1:9:3.55",
        "pkb": "1:4:2.61;1:6:-3.40;1:23:-2.01",
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2C(F)(F)F)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halosulfuron-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Halosulfuron-methyl",
            "KEGG: C18442"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14ClN6O7S",
        "id": "cpd19706",
        "inchikey": "FMGZEUWROYGLAY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "Halosulfuron-methyl",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.11;1:9:4.54",
        "pkb": "1:4:2.68;1:6:-3.40;1:21:-1.85;1:25:-7.62",
        "smiles": "COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imazosulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Imazosulfuron",
            "KEGG: C18443"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12ClN6O5S",
        "id": "cpd19707",
        "inchikey": "NAGRVUXEKKZNHT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Imazosulfuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.11;1:13:4.54",
        "pkb": "1:2:2.69;1:6:-3.39;1:20:0.98",
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(Cl)nc3ccccn23)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazosulfuron-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrazosulfuron-ethyl",
            "KEGG: C18444"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17N6O7S",
        "id": "cpd19708",
        "inchikey": "BGNQYGRXEXDAIQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Pyrazosulfuron-ethyl",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.11;1:13:5.04",
        "pkb": "1:4:2.68;1:6:-3.39;1:21:-0.65;1:25:-7.63",
        "smiles": "CCOC(=O)c1cnn(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloropicrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloropicrin",
            "KEGG: C18445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CCl3NO2",
        "id": "cpd19709",
        "inchikey": "LFHISGNCFUNFFM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 163.0,
        "name": "Chloropicrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dienochlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Dienochlor",
            "KEGG: C18446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.62,
        "deltagerr": 6.55,
        "formula": "C10Cl10",
        "id": "cpd19710",
        "inchikey": "LWLJUMBEZJHXHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 470.0,
        "name": "Dienochlor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: CH3Br; Methyl bromide; bromomethane; methyl bromide; monobrommethane",
            "AraCyc: CPD-12221",
            "CornCyc: CPD-12221",
            "KEGG: C18447",
            "MetaCyc: CPD-12221",
            "PlantCyc: CPD-12221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3Br",
        "id": "cpd19711",
        "inchikey": "GZUXJHMPEANEGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 95.0,
        "name": "Methyl bromide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl iodide; methyl iodide",
            "AraCyc: CPD-7676",
            "CornCyc: CPD-7676",
            "KEGG: C18448",
            "MetaCyc: CPD-7676",
            "PlantCyc: CPD-7676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3I",
        "id": "cpd19712",
        "inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
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        "name": "Methyl iodide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CI",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amobam",
        "abstract_compound": null,
        "aliases": [
            "Name: Amobam",
            "KEGG: C18449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H14N4S4",
        "id": "cpd19713",
        "inchikey": "FROZIYRKKUFAOC-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "Amobam",
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        "pka": "1:1:1.74;1:3:15.43;1:6:16.04;1:8:2.34",
        "pkb": "2:1:8.86;3:1:8.86",
        "smiles": "S=C([S-])NCCNC(=S)[S-].[NH4+].[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propineb",
        "abstract_compound": null,
        "aliases": [
            "Name: Propineb",
            "KEGG: C18450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N2S4Zn",
        "id": "cpd19714",
        "inchikey": "KKMLIVYBGSAJPM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Propineb",
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        ],
        "pka": "1:2:15.38;1:5:16.00;1:7:2.33;1:10:1.73;2:1:3.09",
        "pkb": "",
        "smiles": "CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetradifon",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetradifon",
            "KEGG: C18451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H6Cl4O2S",
        "id": "cpd19715",
        "inchikey": "MLGCXEBRWGEOQX-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "Tetradifon",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benfuresate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benfuresate",
            "KEGG: C18452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16O4S",
        "id": "cpd19716",
        "inchikey": "QGQSRQPXXMTJCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 256.0,
        "name": "Benfuresate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-4.85",
        "smiles": "CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bispyribac-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Bispyribac-sodium",
            "KEGG: C18453"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 5.6,
        "formula": "C19H18N4NaO8",
        "id": "cpd19717",
        "inchikey": "MPOOECNQTZRJKI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bispyribac-sodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:2.94",
        "pkb": "1:4:0.33;1:6:-5.97;1:16:-0.27;1:20:-6.57",
        "smiles": "COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorantraniliprole",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorantraniliprole",
            "KEGG: C18454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H14BrCl2N5O2",
        "id": "cpd19718",
        "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Chlorantraniliprole",
        "notes": [
            "GC"
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        "pka": "1:7:14.57;1:27:13.79",
        "pkb": "1:10:-6.48;1:11:-3.21;1:17:-1.36;1:26:-0.73",
        "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorfenapyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorfenapyr",
            "KEGG: C18455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11BrClF3N2O",
        "id": "cpd19719",
        "inchikey": "CWFOCCVIPCEQCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.0,
        "name": "Chlorfenapyr",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-4.25",
        "smiles": "CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyproconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyproconazole",
            "KEGG: C18456"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.43,
        "formula": "C15H18ClN3O",
        "id": "cpd19720",
        "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Cyproconazole",
        "notes": [
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        ],
        "pka": "1:20:13.32",
        "pkb": "1:12:2.00;1:14:-7.38;1:20:-3.53",
        "smiles": "CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dazomet",
        "abstract_compound": null,
        "aliases": [
            "Name: Dazomet",
            "KEGG: C18457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10N2S2",
        "id": "cpd19721",
        "inchikey": "QAYICIQNSGETAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "Dazomet",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:4.06",
        "smiles": "CN1CSC(=S)N(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclomezine",
        "abstract_compound": null,
        "aliases": [
            "Name: Diclomezine",
            "KEGG: C18458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.69,
        "deltagerr": 2.4,
        "formula": "C11H8Cl2N2O",
        "id": "cpd19722",
        "inchikey": "UWQMKVBQKFHLCE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Diclomezine",
        "notes": [
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        ],
        "pka": "1:14:10.34",
        "pkb": "1:15:-1.97",
        "smiles": "Cc1c(Cl)cc(-c2ccc(=O)[nH]n2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difenoconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Difenoconazole",
            "KEGG: C18459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.67,
        "deltagerr": 3.17,
        "formula": "C19H17Cl2N3O3",
        "id": "cpd19723",
        "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "Difenoconazole",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:7:-3.58;1:17:-4.30;1:20:-5.08;1:23:-7.79;1:25:1.95",
        "smiles": "CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echlomezole",
        "abstract_compound": null,
        "aliases": [
            "Name: Echlomezole; Etridiazole",
            "KEGG: C18460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.25,
        "deltagerr": 1.87,
        "formula": "C5H5Cl3N2OS",
        "id": "cpd19724",
        "inchikey": "KQTVWCSONPJJPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Echlomezole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-1.67;1:10:-7.75",
        "smiles": "CCOc1nc(C(Cl)(Cl)Cl)ns1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenbuconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenbuconazole",
            "KEGG: C18461"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.41,
        "formula": "C19H17ClN4",
        "id": "cpd19725",
        "inchikey": "RQDJADAKIFFEKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "Fenbuconazole",
        "notes": [
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        "pka": "",
        "pkb": "1:21:-6.91;1:23:2.27",
        "smiles": "N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fludioxonil",
        "abstract_compound": null,
        "aliases": [
            "Name: Fludioxonil",
            "KEGG: C18462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H6F2N2O2",
        "id": "cpd19726",
        "inchikey": "MUJOIMFVNIBMKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 248.0,
        "name": "Fludioxonil",
        "notes": [
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        ],
        "pka": "1:12:14.66",
        "pkb": "1:7:-5.05;1:9:-5.94",
        "smiles": "N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flonicamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Flonicamid",
            "KEGG: C18463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H6F3N3O",
        "id": "cpd19727",
        "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Flonicamid",
        "notes": [
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        ],
        "pka": "1:8:12.56",
        "pkb": "1:3:3.37;1:12:-3.54",
        "smiles": "N#CCNC(=O)c1cnccc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluopicolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluopicolide",
            "KEGG: C18464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8Cl3F3N2O",
        "id": "cpd19728",
        "inchikey": "GBOYJIHYACSLGN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Fluopicolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.31",
        "pkb": "1:11:1.32;1:18:-2.35",
        "smiles": "O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flurprimidol",
        "abstract_compound": null,
        "aliases": [
            "Name: Flurprimidol",
            "KEGG: C18465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15F3N2O2",
        "id": "cpd19729",
        "inchikey": "VEVZCONIUDBCDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Flurprimidol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.83",
        "pkb": "1:10:1.08;1:12:-3.90;1:14:-3.75;1:18:-5.29",
        "smiles": "CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexaconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexaconazole",
            "KEGG: C18466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.74,
        "deltagerr": 2.04,
        "formula": "C14H17Cl2N3O",
        "id": "cpd19730",
        "inchikey": "STMIIPIFODONDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Hexaconazole",
        "notes": [
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        ],
        "pka": "1:13:13.34",
        "pkb": "1:13:-3.53;1:16:-7.38;1:18:2.00",
        "smiles": "CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexythiazox",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexythiazox",
            "KEGG: C18467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.77,
        "deltagerr": 2.14,
        "formula": "C17H21ClN2O2S",
        "id": "cpd19731",
        "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Hexythiazox",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.41",
        "pkb": "1:10:-7.00",
        "smiles": "C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imibenconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Imibenconazole",
            "KEGG: C18468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 136.34,
        "deltagerr": 4.23,
        "formula": "C17H13Cl3N4S",
        "id": "cpd19732",
        "inchikey": "AGKSTYPVMZODRV-QJOMJCCJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Imibenconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-7.05;1:15:2.30;1:17:1.36",
        "smiles": "Clc1ccc(CS/C(Cn2cncn2)=N\\c2ccc(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imicyafos",
        "abstract_compound": null,
        "aliases": [
            "Name: Imicyafos",
            "KEGG: C18469"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H21N4O2PS",
        "id": "cpd19733",
        "inchikey": "PPCUNNLZTNMXFO-ACCUITESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Imicyafos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-8.49;1:10:2.17",
        "smiles": "CCCSP(=O)(OCC)N1CCN(CC)/C1=N\\C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indanofan",
        "abstract_compound": null,
        "aliases": [
            "Name: Indanofan",
            "KEGG: C18470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.88,
        "deltagerr": 2.52,
        "formula": "C20H17ClO3",
        "id": "cpd19734",
        "inchikey": "PMAAYIYCDXGUAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Indanofan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.48;1:11:-8.54;1:15:-4.24",
        "smiles": "CCC1(CC2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ipconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Ipconazole",
            "KEGG: C18471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.38,
        "deltagerr": 1.94,
        "formula": "C18H24ClN3O",
        "id": "cpd19735",
        "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Ipconazole",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.81",
        "pkb": "1:14:-3.32;1:20:-7.37;1:22:2.01",
        "smiles": "CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Capreomycidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-Capreomycidine; (2S,3R)-capreo-mycidine 5; (S)-2-Amino-2-[(R)-2-iminohexahydropyrimidin-4-yl]acetic acid; L-Capreomycidine",
            "KEGG: C18472",
            "MetaCyc: CPD-15414"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -51.21,
        "deltagerr": 2.8,
        "formula": "C6H13N4O2",
        "id": "cpd19736",
        "inchikey": "XHNWDEHKMJLKGG-DMTCNVIQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "L-Capreomycidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.05",
        "pkb": "1:6:6.81;1:9:-1.20;1:12:12.45",
        "smiles": "[NH2+]=C1NCC[C@H]([C@H]([NH3+])C(=O)[O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Hydroxyarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-3-Hydroxyarginine; (2S,3S)-Hydroxyarginine; (2S,3S)-hydroxyarginine; (3S)-3-Hydroxy-L-arginine; (3S)-3-hydroxy-L-arginine; (3S)-Hydroxy-(2S)-arginine; beta-Hydroxyarginine",
            "KEGG: C18473",
            "MetaCyc: CPD-15413"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.26,
        "deltagerr": 1.39,
        "formula": "C6H15N4O3",
        "id": "cpd19737",
        "inchikey": "VIDUVSPOWYVZIC-IMJSIDKUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "beta-Hydroxyarginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.18;1:13:14.59",
        "pkb": "1:6:8.60;1:9:-1.05;1:12:12.36;1:13:-3.10",
        "smiles": "NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maleic hydrazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Maleic hydrazide",
            "KEGG: C18474"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.32,
        "deltagerr": 1.47,
        "formula": "C4H3N2O2",
        "id": "cpd19738",
        "inchikey": "LHOSSWLRSLAMMD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "Maleic hydrazide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:11.78;1:6:5.98",
        "pkb": "1:7:-3.04",
        "smiles": "O=c1ccc(=O)[nH][n-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mepiquat chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Mepiquat chloride",
            "KEGG: C18475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H16ClN",
        "id": "cpd19739",
        "inchikey": "VHOVSQVSAAQANU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mepiquat chloride",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "",
        "smiles": "C[N+]1(C)CCCCC1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Metconazole",
            "KEGG: C18476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.63,
        "deltagerr": 2.03,
        "formula": "C17H22ClN3O",
        "id": "cpd19740",
        "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Metconazole",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.67",
        "pkb": "1:16:-3.38;1:20:2.01;1:22:-7.37",
        "smiles": "CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myclobutanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Myclobutanil",
            "KEGG: C18477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.1,
        "deltagerr": 5.24,
        "formula": "C15H17ClN4",
        "id": "cpd19741",
        "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Myclobutanil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-6.91;1:13:2.27",
        "smiles": "CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyquinoline sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyquinoline sulfate",
            "KEGG: C18478"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 1.15,
        "formula": "C18H14N2O6S",
        "id": "cpd19742",
        "inchikey": "YYVFXSYQSOZCOQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxyquinoline sulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.36;2:2:-3.03;2:3:1.90;3:11:9.36",
        "pkb": "1:10:4.83;1:11:-5.14;3:10:4.83;3:11:-5.14",
        "smiles": "O=S(=O)([O-])[O-].Oc1cccc2cccnc12.Oc1cccc2cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paclobutrazol",
        "abstract_compound": null,
        "aliases": [
            "Name: Paclobutrazol; caswell No. 628C; clipper 50WP; friazole; paclobutrazol",
            "KEGG: C18479",
            "MetaCyc: CPD-6970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.1,
        "deltagerr": 1.83,
        "formula": "C15H20ClN3O",
        "id": "cpd19743",
        "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Paclobutrazol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.00",
        "pkb": "1:11:-3.23;1:16:-7.41;1:18:1.97",
        "smiles": "CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pefurazoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pefurazoate",
            "KEGG: C18480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.47,
        "deltagerr": 2.75,
        "formula": "C18H23N3O4",
        "id": "cpd19744",
        "inchikey": "WBTYBAGIHOISOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Pefurazoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:2.55;1:16:-5.83;1:24:-2.91;1:25:-7.72",
        "smiles": "C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penoxsulam",
        "abstract_compound": null,
        "aliases": [
            "Name: Penoxsulam",
            "KEGG: C18481"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H13F5N5O5S",
        "id": "cpd19745",
        "inchikey": "CFZUXHPHMCTICE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "Penoxsulam",
        "notes": [
            "GC"
        ],
        "pka": "1:10:6.55",
        "pkb": "1:1:-5.19;1:7:-9.89;1:9:-1.38;1:24:-4.59;1:29:-6.38",
        "smiles": "COc1cnc(OC)n2nc([N-]S(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penthiopyrad",
        "abstract_compound": null,
        "aliases": [
            "Name: Penthiopyrad",
            "KEGG: C18482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20F3N3OS",
        "id": "cpd19746",
        "inchikey": "PFFIDZXUXFLSSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Penthiopyrad",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.34",
        "pkb": "1:17:-0.85;1:23:-5.15",
        "smiles": "CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Probenazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Probenazole",
            "KEGG: C18483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9NO3S",
        "id": "cpd19747",
        "inchikey": "WHHIPMZEDGBUCC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Probenazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-1.14",
        "smiles": "C=CCOC1=NS(=O)(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridalyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridalyl",
            "KEGG: C18484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H14Cl4F3NO3",
        "id": "cpd19748",
        "inchikey": "UBSUICNYBBPFHD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 489.0,
        "name": "Pyridalyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-5.22;1:19:0.18;1:24:-4.60",
        "smiles": "FC(F)(F)c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyriftalid",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyriftalid",
            "KEGG: C18485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.4,
        "deltagerr": 2.64,
        "formula": "C15H14N2O4S",
        "id": "cpd19749",
        "inchikey": "RRKHIAYNPVQKEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Pyriftalid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.55",
        "pkb": "1:11:-7.08;1:13:1.23;1:17:-4.46",
        "smiles": "COc1cc(OC)nc(Sc2cccc3c2C(=O)OC3C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyriminobac-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyriminobac-methyl",
            "KEGG: C18486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.8,
        "deltagerr": 4.2,
        "formula": "C17H19N3O6",
        "id": "cpd19750",
        "inchikey": "USSIUIGPBLPCDF-KEBDBYFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "Pyriminobac-methyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-7.43;1:14:-2.51;1:19:0.03;1:22:-6.23",
        "smiles": "CO/N=C(\\C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyroquilon",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyroquilon",
            "KEGG: C18487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11NO",
        "id": "cpd19751",
        "inchikey": "XRJLAOUDSILTFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Pyroquilon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-3.50",
        "smiles": "O=C1CCc2cccc3c2N1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spiromesifen",
        "abstract_compound": null,
        "aliases": [
            "Name: Spiromesifen",
            "KEGG: C18488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.94,
        "deltagerr": 3.73,
        "formula": "C23H30O4",
        "id": "cpd19752",
        "inchikey": "GOLXNESZZPUPJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Spiromesifen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-6.84;1:24:-7.63",
        "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tebuconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol; Tebuconazole; tebuconazole",
            "KEGG: C18489",
            "MetaCyc: CPD-17687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.3,
        "deltagerr": 1.89,
        "formula": "C16H22ClN3O",
        "id": "cpd19753",
        "inchikey": "PXMNMQRDXWABCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Tebuconazole",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.85",
        "pkb": "1:13:-7.37;1:15:2.01;1:17:-3.30",
        "smiles": "CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetraconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetraconazole",
            "KEGG: C18490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H11Cl2F4N3O",
        "id": "cpd19754",
        "inchikey": "LQDARGUHUSPFNL-UHFFFAOYSA-N",
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        "smiles": "FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
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        "abbreviation": "Tolfenpyrad",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolfenpyrad",
            "KEGG: C18491"
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        "deltagerr": 2.41,
        "formula": "C21H22ClN3O2",
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        "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl",
        "source": "Primary Database"
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        "abbreviation": "Tricyclazole",
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        "aliases": [
            "Name: Tricyclazole",
            "KEGG: C18492"
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        "smiles": "Cc1cccc2sc3nncn3c12",
        "source": "Primary Database"
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            "Name: Triflumizole",
            "KEGG: C18493"
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        "deltagerr": 10000000.0,
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        "smiles": "CCCOC/C(=N\\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1",
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            "AraCyc: CPD-7770",
            "KEGG: C18494",
            "MetaCyc: CPD-7770",
            "PlantCyc: CPD-7770"
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        "smiles": "CC(C)(C)[C@H](O)/C(=C\\c1ccc(Cl)cc1)n1cncn1",
        "source": "Primary Database"
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            "Name: Etoxazole",
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        "formula": "C21H23F2NO2",
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        "smiles": "CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1",
        "source": "Primary Database"
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        "abbreviation": "Oxadiazon",
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            "Name: Oxadiazon",
            "KEGG: C18496"
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        "deltagerr": 2.12,
        "formula": "C15H18Cl2N2O3",
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        "inchikey": "CHNUNORXWHYHNE-UHFFFAOYSA-N",
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        "smiles": "CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl",
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        "abbreviation": "Cafenstrole",
        "abstract_compound": null,
        "aliases": [
            "Name: Cafenstrole",
            "KEGG: C18497"
        ],
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        "smiles": "CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1",
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        "abbreviation": "Cymoxanil",
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            "KEGG: C18498"
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        "smiles": "CCNC(=O)NC(=O)/C(C#N)=N/OC",
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        "abbreviation": "Dimethenamid",
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            "KEGG: C18499"
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        "smiles": "COCC(C)N(C(=O)CCl)c1c(C)csc1C",
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        "abbreviation": "Etobenzanid",
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            "Name: Etobenzanid",
            "KEGG: C18500"
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        "smiles": "CCOCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1",
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        "abbreviation": "Fentrazamide",
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        "abbreviation": "Flutolanil",
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        "aliases": [
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            "MetaCyc: CPD-15890"
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        "smiles": "Cc1nn(C)c(Cl)c1C(=O)Nc1cccc2c1C(C)OC2(C)C",
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        "abbreviation": "Isoxaben",
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        "smiles": "CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",
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        "abbreviation": "Thifluzamide",
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        "deltagerr": 10000000.0,
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        "smiles": "Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1",
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    {
        "abbreviation": "Furamethrin",
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            "KEGG: C18506"
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        "smiles": "C#CCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)o1",
        "source": "Primary Database"
    },
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        "abbreviation": "Acetamiprid",
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            "KEGG: C18507"
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        "smiles": "C/C(=N\\C#N)N(C)Cc1ccc(Cl)nc1",
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        "abbreviation": "Clothianidin",
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        "smiles": "CN/C(=N\\[N+](=O)[O-])NCc1cnc(Cl)s1",
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        "abbreviation": "Dinotefuran",
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            "KEGG: C18509"
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        "smiles": "CN/C(N[N+](=O)[O-])=[NH+]/CC1CCOC1",
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        "abbreviation": "Prallethrin",
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        "abbreviation": "Nitenpyram",
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        "smiles": "CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC",
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    },
    {
        "abbreviation": "Thiacloprid",
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            "Name: Thiacloprid",
            "KEGG: C18512"
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        "smiles": "N#C/N=C1\\SCCN1Cc1ccc(Cl)nc1",
        "source": "Primary Database"
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        "abbreviation": "Thiamethoxam",
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        "name": "Thiamethoxam",
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        "pka": "",
        "pkb": "1:2:-5.65;1:6:-8.77;1:8:-3.58;1:15:0.40",
        "smiles": "CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophacinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophacinone",
            "KEGG: C18514"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 2.57,
        "formula": "C23H14ClO3",
        "id": "cpd19778",
        "inchikey": "ZBGJTRKXGCUUTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Chlorophacinone",
        "notes": [
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        ],
        "pka": "1:8:4.33;1:12:14.62",
        "pkb": "1:10:-7.41;1:13:-8.27;1:27:-9.13",
        "smiles": "O=C1c2ccccc2C(=O)[C-]1C(=O)C(c1ccccc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chromafenozide",
        "abstract_compound": null,
        "aliases": [
            "Name: Chromafenozide",
            "KEGG: C18515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 253.0,
        "deltagerr": 3.06,
        "formula": "C24H30N2O3",
        "id": "cpd19779",
        "inchikey": "HPNSNYBUADCFDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Chromafenozide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.38",
        "pkb": "1:19:-2.98;1:29:-4.99",
        "smiles": "Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyflufenamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyflufenamid",
            "KEGG: C18516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H17F5N2O2",
        "id": "cpd19780",
        "inchikey": "ACMXQHFNODYQAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Cyflufenamid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:10.06",
        "pkb": "1:10:-7.43;1:21:-5.39",
        "smiles": "O=C(Cc1ccccc1)N/C(=N\\OCC1CC1)c1c(C(F)(F)F)ccc(F)c1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyflumetofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyflumetofen",
            "KEGG: C18517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H24F3NO4",
        "id": "cpd19781",
        "inchikey": "AWSZRJQNBMEZOI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.0,
        "name": "Cyflumetofen",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-8.46;1:20:-4.12;1:22:-7.37",
        "smiles": "COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(C)(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclocymet",
        "abstract_compound": null,
        "aliases": [
            "Name: Diclocymet",
            "KEGG: C18518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.86,
        "deltagerr": 5.18,
        "formula": "C15H18Cl2N2O",
        "id": "cpd19782",
        "inchikey": "YEJGPFZQLRMXOI-PKEIRNPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Diclocymet",
        "notes": [
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        ],
        "pka": "1:10:17.20;1:12:9.96",
        "pkb": "1:15:-5.01",
        "smiles": "C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenoxanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenoxanil",
            "KEGG: C18519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.34,
        "deltagerr": 5.19,
        "formula": "C15H18Cl2N2O2",
        "id": "cpd19783",
        "inchikey": "IUOKJNROJISWRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Fenoxanil",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.84",
        "pkb": "1:9:-4.94;1:17:-6.44",
        "smiles": "CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(C)(C#N)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flubendiamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Flubendiamide",
            "KEGG: C18520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H22F7IN2O4S",
        "id": "cpd19784",
        "inchikey": "RKJQJYZYGJTNNB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "Flubendiamide",
        "notes": [
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        ],
        "pka": "1:18:15.32;1:29:13.25",
        "pkb": "1:21:-3.72;1:30:-1.30",
        "smiles": "Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1ccc(I)c(C(=O)NC(C)(C)CS(C)(=O)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flusulfamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Flusulfamide",
            "KEGG: C18521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H7Cl2F3N2O4S",
        "id": "cpd19785",
        "inchikey": "GNVDAZSPJWCIQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 414.0,
        "name": "Flusulfamide",
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            "EQ"
        ],
        "pka": "1:8:8.44",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mandipropamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Mandipropamid",
            "KEGG: C18522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.59,
        "deltagerr": 10.82,
        "formula": "C23H22ClNO4",
        "id": "cpd19786",
        "inchikey": "KWLVWJPJKJMCSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.0,
        "name": "Mandipropamid",
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        ],
        "pka": "1:10:14.47",
        "pkb": "1:14:-4.15;1:18:-7.55;1:24:-4.77;1:26:-5.40",
        "smiles": "C#CCOc1ccc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metaflumizone",
        "abstract_compound": null,
        "aliases": [
            "Name: Metaflumizone",
            "KEGG: C18523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H16F6N4O2",
        "id": "cpd19787",
        "inchikey": "MIFOMMKAVSCNKQ-HWIUFGAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "Metaflumizone",
        "notes": [
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        ],
        "pka": "1:10:11.17;1:12:17.65",
        "pkb": "1:9:-0.18;1:32:-5.47",
        "smiles": "N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Empenthrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Empenthrin",
            "KEGG: C18524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.05,
        "deltagerr": 5.67,
        "formula": "C18H26O2",
        "id": "cpd19788",
        "inchikey": "YUGWDVYLFSETPE-JLHYYAGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Empenthrin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.14",
        "smiles": "C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)/C(C)=C/CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxyfenozide",
        "abstract_compound": null,
        "aliases": [
            "Name: Methoxyfenozide",
            "KEGG: C18525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 231.23,
        "deltagerr": 2.88,
        "formula": "C22H28N2O3",
        "id": "cpd19789",
        "inchikey": "QCAWEPFNJXQPAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Methoxyfenozide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.90",
        "pkb": "1:14:-3.15;1:26:-4.88",
        "smiles": "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tebufenozide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tebufenozide",
            "KEGG: C18526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 278.36,
        "deltagerr": 2.72,
        "formula": "C22H28N2O2",
        "id": "cpd19790",
        "inchikey": "QYPNKSZPJQQLRK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Tebufenozide",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.13",
        "pkb": "1:14:-3.19",
        "smiles": "CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluazifop",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluazifop",
            "KEGG: C18527"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11F3NO4",
        "id": "cpd19791",
        "inchikey": "YUVKUEAFAVKILW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Fluazifop",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:2.88",
        "pkb": "1:5:0.79;1:7:-8.71;1:18:-4.90",
        "smiles": "CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MCPA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-Methyl-4-chlorophenoxy)acetic acid; 4-chloro-2-methylphenoxyacetate; MCPA",
            "KEGG: C18528",
            "MetaCyc: CPD-10614"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.18,
        "deltagerr": 0.93,
        "formula": "C9H8ClO3",
        "id": "cpd19792",
        "inchikey": "WHKUVVPPKQRRBV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "MCPA",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.36",
        "pkb": "1:9:-4.89",
        "smiles": "Cc1cc(Cl)ccc1OCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-4-chlorophenoxybutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-4-chlorophenoxybutyric acid; MCPB",
            "KEGG: C18529"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 21.14,
        "deltagerr": 0.96,
        "formula": "C11H12ClO3",
        "id": "cpd19793",
        "inchikey": "LLWADFLAOKUBDR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "2-Methyl-4-chlorophenoxybutyric acid",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:14:4.06",
        "pkb": "1:9:-4.84",
        "smiles": "Cc1cc(Cl)ccc1OCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quizalofop-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Quizalofop-ethyl",
            "KEGG: C18530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.71,
        "deltagerr": 2.21,
        "formula": "C19H17ClN2O4",
        "id": "cpd19794",
        "inchikey": "OSUHJPCHFDQAIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Quizalofop-ethyl",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:0.06;1:6:-5.72;1:19:-4.82;1:25:-7.47",
        "smiles": "CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clomeprop",
        "abstract_compound": null,
        "aliases": [
            "Name: Clomeprop",
            "KEGG: C18531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.24,
        "deltagerr": 1.27,
        "formula": "C16H15Cl2NO2",
        "id": "cpd19795",
        "inchikey": "RKEPXZFDMPAEAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Clomeprop",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:13:12.76",
        "pkb": "1:10:-4.90;1:16:-8.19",
        "smiles": "Cc1c(Cl)cc(OC(C)C(=O)Nc2ccccc2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethychlozate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethychlozate",
            "KEGG: C18532"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.71,
        "deltagerr": 1.73,
        "formula": "C11H11ClN2O2",
        "id": "cpd19796",
        "inchikey": "GLPZEHFBLBYFHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Ethychlozate",
        "notes": [
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        "pka": "1:9:10.57",
        "pkb": "1:8:1.20;1:14:-7.31",
        "smiles": "CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Naphthylacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthaleneacetamide; Frufix; Rootone; alpha-NAA amide; alpha-Naphthylacetamide; alpha-naphthaleneacetamide",
            "KEGG: C18533",
            "MetaCyc: ALPHA-NAPHTHALENEACETAMIDE",
            "PlantCyc: ALPHA-NAPHTHALENEACETAMIDE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 118.11,
        "deltagerr": 1.41,
        "formula": "C12H11NO",
        "id": "cpd19797",
        "inchikey": "XFNJVKMNNVCYEK-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "alpha-Naphthylacetamide",
        "notes": [
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            "EQU"
        ],
        "pka": "1:13:16.66",
        "pkb": "1:14:-2.69",
        "smiles": "NC(=O)Cc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Naphthaleneacetic acid sodium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Naphthaleneacetic acid sodium salt",
            "KEGG: C18534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.68,
        "deltagerr": 1.35,
        "formula": "C12H9NaO2",
        "id": "cpd19798",
        "inchikey": "CJUUXVFWKYRHAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1-Naphthaleneacetic acid sodium salt",
        "notes": [
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            "EQU"
        ],
        "pka": "1:13:4.75;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])Cc1cccc2ccccc12.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acequinocyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Acequinocyl",
            "KEGG: C18535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 217.89,
        "deltagerr": 2.37,
        "formula": "C24H32O4",
        "id": "cpd19799",
        "inchikey": "QDRXWCAVUNHOGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 384.0,
        "name": "Acequinocyl",
        "notes": [
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.94;1:16:-7.02",
        "smiles": "CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzobicyclon",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzobicyclon",
            "KEGG: C18536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H19ClO4S2",
        "id": "cpd19800",
        "inchikey": "VIXCLRUCUMWJFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "Benzobicyclon",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:16.16",
        "pkb": "1:9:-7.12",
        "smiles": "CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethametryn",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethametryn",
            "KEGG: C18537"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 69.16,
        "deltagerr": 2.39,
        "formula": "C11H22N5S",
        "id": "cpd19801",
        "inchikey": "IKYICRRUVNIHPP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Dimethametryn",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:15.97;1:12:14.46",
        "pkb": "1:2:6.74;1:4:-6.86;1:6:0.46;1:9:-8.20;1:12:-9.02",
        "smiles": "CCNc1nc(NC(C)C(C)C)nc(SC)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prohydrojasmon",
        "abstract_compound": null,
        "aliases": [
            "Name: Prohydrojasmon",
            "KEGG: C18538"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.43,
        "deltagerr": 1.87,
        "formula": "C15H26O3",
        "id": "cpd19802",
        "inchikey": "IPDFPNNPBMREIF-CHWSQXEVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Prohydrojasmon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.57;1:13:-6.88",
        "smiles": "CCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)OCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sethoxydim",
        "abstract_compound": null,
        "aliases": [
            "Name: Sethoxydim",
            "KEGG: C18539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.19,
        "deltagerr": 3.69,
        "formula": "C17H29NO3S",
        "id": "cpd19803",
        "inchikey": "CSPPKDPQLUUTND-NBVRZTHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "Sethoxydim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:5.59",
        "pkb": "1:12:2.17;1:22:-6.91",
        "smiles": "CCC/C(=[NH+]\\OCC)C1=C([O-])CC(CC(C)SCC)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tepraloxydim",
        "abstract_compound": null,
        "aliases": [
            "Name: Tepraloxydim",
            "KEGG: C18540"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.59,
        "deltagerr": 4.02,
        "formula": "C17H24ClNO4",
        "id": "cpd19804",
        "inchikey": "IOYNQIMAUDJVEI-BMVIKAAMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 341.0,
        "name": "Tepraloxydim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:5.10",
        "pkb": "1:2:-4.15;1:17:-7.13;1:18:1.70",
        "smiles": "CC/C(=[NH+]\\OC/C=C/Cl)C1=C([O-])CC(C2CCOCC2)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trinexapac-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Trinexapac-ethyl",
            "KEGG: C18541"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.78,
        "deltagerr": 3.21,
        "formula": "C13H15O5",
        "id": "cpd19805",
        "inchikey": "RVKCCVTVZORVGD-QXMHVHEDSA-M",
        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "name": "Trinexapac-ethyl",
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            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.52;1:16:3.37",
        "pkb": "1:9:-7.95;1:12:-7.01;1:16:-7.88",
        "smiles": "CCOC(=O)C1CC(=O)C(=C([O-])C2CC2)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prometryn",
        "abstract_compound": null,
        "aliases": [
            "Name: Prometryn; prometryn; prometryne",
            "KEGG: C18542",
            "MetaCyc: CPD-9344"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.54,
        "deltagerr": 2.38,
        "formula": "C10H20N5S",
        "id": "cpd19806",
        "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-O",
        "is_cofactor": 0,
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        "name": "Prometryn",
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            "GC",
            "EQ"
        ],
        "pka": "1:9:14.46;1:13:15.69",
        "pkb": "1:2:0.44;1:4:-6.89;1:6:6.71;1:9:-8.71;1:13:-8.71",
        "smiles": "CSc1nc(NC(C)C)nc(NC(C)C)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flupoxam",
        "abstract_compound": null,
        "aliases": [
            "Name: Flupoxam",
            "KEGG: C18543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H14ClF5N4O2",
        "id": "cpd19807",
        "inchikey": "AOQMRUTZEYVDIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 460.0,
        "name": "Flupoxam",
        "notes": [
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        "pka": "1:18:12.30",
        "pkb": "1:9:-4.20;1:15:-1.87;1:19:-6.33",
        "smiles": "NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Simeconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Simeconazole",
            "KEGG: C18544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20FN3OSi",
        "id": "cpd19808",
        "inchikey": "YABFPHSQTSFWQB-UHFFFAOYSA-N",
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        "linked_compound": null,
        "mass": 293.0,
        "name": "Simeconazole",
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        "pka": "1:11:13.36",
        "pkb": "1:11:-3.51;1:14:-7.38;1:16:2.00",
        "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyenopyrafen",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyenopyrafen",
            "KEGG: C18545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.39,
        "deltagerr": 5.45,
        "formula": "C24H31N3O2",
        "id": "cpd19809",
        "inchikey": "APJLTUBHYCOZJI-VZCXRCSSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 393.0,
        "name": "Cyenopyrafen",
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        ],
        "pka": "",
        "pkb": "1:18:2.38;1:29:-8.21",
        "smiles": "Cc1nn(C)c(/C(OC(=O)C(C)(C)C)=C(\\C#N)c2ccc(C(C)(C)C)cc2)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ioxynil",
        "abstract_compound": null,
        "aliases": [
            "Name: Ioxynil",
            "KEGG: C18546"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 5.75,
        "formula": "C7H2I2NO",
        "id": "cpd19810",
        "inchikey": "NRXQIUSYPAHGNM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "Ioxynil",
        "notes": [
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        ],
        "pka": "1:8:5.61",
        "pkb": "1:8:-8.16",
        "smiles": "N#Cc1cc(I)c([O-])c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Boscalid",
        "abstract_compound": null,
        "aliases": [
            "Name: Boscalid",
            "KEGG: C18547"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.58,
        "formula": "C18H12Cl2N2O",
        "id": "cpd19811",
        "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Boscalid",
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            "EQU"
        ],
        "pka": "1:14:14.27",
        "pkb": "1:18:-0.11;1:22:-4.63",
        "smiles": "O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mepronil",
        "abstract_compound": null,
        "aliases": [
            "Name: Mepronil",
            "KEGG: C18548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.21,
        "deltagerr": 1.58,
        "formula": "C17H19NO2",
        "id": "cpd19812",
        "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Mepronil",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.81",
        "pkb": "1:11:-3.56;1:17:-4.92",
        "smiles": "Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diflufenican",
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        "aliases": [
            "Name: 2',4'-Difluoro-2-(alpha,alpha,alpha-trifluoro-m-tolyloxy)nicotinanilide; Diflufenican; N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide; diflufenican",
            "KEGG: C18549",
            "MetaCyc: CPD-21291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H11F5N2O2",
        "id": "cpd19813",
        "inchikey": "WYEHFWKAOXOVJD-UHFFFAOYSA-N",
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        "name": "Diflufenican",
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        "pka": "1:7:13.28",
        "pkb": "1:15:1.60;1:17:-9.53;1:28:-5.89",
        "smiles": "O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiadinil",
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        "aliases": [
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            "KEGG: C18550"
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        "formula": "C11H10ClN3OS",
        "id": "cpd19814",
        "inchikey": "VJQYLJSMBWXGDV-UHFFFAOYSA-N",
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        "name": "Tiadinil",
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        "pkb": "1:13:-9.10;1:14:-1.08;1:17:-6.81",
        "smiles": "Cc1ccc(NC(=O)c2snnc2C)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoroimide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoroimide",
            "KEGG: C18551"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.18,
        "formula": "C10H4Cl2FNO2",
        "id": "cpd19815",
        "inchikey": "IPENDKRRWFURRE-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 259.0,
        "name": "Fluoroimide",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-1.40;1:14:-5.45",
        "smiles": "O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethiprole",
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        "aliases": [
            "Name: Ethiprole",
            "KEGG: C18552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9Cl2F3N4OS",
        "id": "cpd19816",
        "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "Ethiprole",
        "notes": [
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        "pka": "1:21:16.17",
        "pkb": "1:14:0.36;1:24:-5.91",
        "smiles": "CCS(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spirodiclofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Spirodiclofen",
            "KEGG: C18553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.59,
        "deltagerr": 3.77,
        "formula": "C21H24Cl2O4",
        "id": "cpd19817",
        "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 410.0,
        "name": "Spirodiclofen",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:-7.68;1:27:-6.87",
        "smiles": "CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyraflufen-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyraflufen-ethyl",
            "KEGG: C18554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13Cl2F3N2O4",
        "id": "cpd19818",
        "inchikey": "APTZNLHMIGJTEW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Pyraflufen-ethyl",
        "notes": [
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        "pka": "",
        "pkb": "1:8:0.91;1:14:-6.96;1:18:-5.04;1:24:-7.61",
        "smiles": "CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzofenap",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzofenap",
            "KEGG: C18555"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.82,
        "formula": "C22H20Cl2N2O3",
        "id": "cpd19819",
        "inchikey": "JDWQITFHZOBBFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "Benzofenap",
        "notes": [
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        "pka": "1:8:16.65",
        "pkb": "1:10:-8.01;1:11:-6.79;1:14:2.45;1:18:-8.80",
        "smiles": "Cc1ccc(C(=O)COc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazoxyfen",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrazoxyfen",
            "KEGG: C18556"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.54,
        "formula": "C20H16Cl2N2O3",
        "id": "cpd19820",
        "inchikey": "FKERUJTUOYLBKB-UHFFFAOYSA-N",
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        "is_core": 1,
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        "mass": 402.0,
        "name": "Pyrazoxyfen",
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        "pka": "1:8:16.50",
        "pkb": "1:9:-6.79;1:11:-8.02;1:13:2.45;1:24:-8.80",
        "smiles": "Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Milbemectin",
        "abstract_compound": null,
        "aliases": [
            "Name: Milbemectin",
            "KEGG: C18557"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H44O7",
        "id": "cpd19821",
        "inchikey": "ZLBGSRMUSVULIE-GSMJGMFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 528.0,
        "name": "Milbemectin",
        "notes": [
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            "EQ"
        ],
        "pka": "1:36:13.67;1:37:12.55",
        "pkb": "1:9:-3.83;1:25:-5.00;1:26:-4.37;1:33:-7.17;1:36:-3.45;1:37:-3.85",
        "smiles": "CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\\C)C[C@@H](C)/C=C/C=C4\\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azoxystrobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Azoxystrobin",
            "KEGG: C18558"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -6.62,
        "deltagerr": 5.62,
        "formula": "C22H17N3O5",
        "id": "cpd19822",
        "inchikey": "WFDXOXNFNRHQEC-GHRIWEEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 403.0,
        "name": "Azoxystrobin",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:13:1.94;1:15:-4.03;1:26:-7.44;1:28:-4.90",
        "smiles": "CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metominostrobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Metominostrobin",
            "KEGG: C18559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.81,
        "deltagerr": 3.83,
        "formula": "C16H16N2O3",
        "id": "cpd19823",
        "inchikey": "HIIRDDUVRXCDBN-OBGWFSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Metominostrobin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.49",
        "pkb": "1:7:-6.25;1:18:0.46;1:19:-8.77",
        "smiles": "CNC(=O)/C(=N/OC)c1ccccc1Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orysastrobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Orysastrobin",
            "KEGG: C18560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.23,
        "deltagerr": 12.94,
        "formula": "C18H25N5O5",
        "id": "cpd19824",
        "inchikey": "JHIPUJPTQJYEQK-ZLHHXESBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Orysastrobin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.57",
        "pkb": "1:8:1.25;1:12:-8.39;1:17:0.55;1:20:-5.97;1:25:-1.49",
        "smiles": "CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(C)/C(=N/OC)C(/C)=N/OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyraclostrobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyraclostrobin",
            "KEGG: C18561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.48,
        "deltagerr": 2.58,
        "formula": "C19H18ClN3O4",
        "id": "cpd19825",
        "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Pyraclostrobin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-8.94;1:10:0.40;1:14:-2.01;1:15:-8.20",
        "smiles": "COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trifloxystrobin",
        "abstract_compound": null,
        "aliases": [
            "Name: Trifloxystrobin",
            "KEGG: C18562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H19F3N2O4",
        "id": "cpd19826",
        "inchikey": "ONCZDRURRATYFI-TVJDWZFNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Trifloxystrobin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:2.37;1:24:-0.42",
        "smiles": "CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\\C)c1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bensultap",
        "abstract_compound": null,
        "aliases": [
            "Name: Bensultap",
            "KEGG: C18563"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22NO4S4",
        "id": "cpd19827",
        "inchikey": "YFXPPSKYMBTNAV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Bensultap",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-9.23;1:17:-9.83;1:24:7.22",
        "smiles": "C[NH+](C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyphosate-isopropylammonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyphosate-isopropylammonium",
            "KEGG: C18564"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -287.38,
        "deltagerr": 1.08,
        "formula": "C6H16N2O5P",
        "id": "cpd19828",
        "inchikey": "ZEKANFGSDXODPD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Glyphosate-isopropylammonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.95;1:8:-0.58;1:10:6.96",
        "pkb": "1:4:9.56;2:4:10.43",
        "smiles": "CC(C)[NH3+].O=C([O-])C[NH2+]CP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyphosate-monoammonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyphosate-monoammonium",
            "KEGG: C18565"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H10N2O5P",
        "id": "cpd19829",
        "inchikey": "PDYXIVPKOMYDOK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Glyphosate-monoammonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:2.95;1:8:-0.58;1:10:6.96",
        "pkb": "1:4:9.56;2:1:8.86",
        "smiles": "O=C([O-])C[NH2+]CP(=O)([O-])[O-].[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium peroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium peroxide",
            "KEGG: C18566"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -32.05,
        "deltagerr": 0.5,
        "formula": "H2CaO2",
        "id": "cpd19830",
        "inchikey": "NAJARLGMAORUCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium peroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:11.52;2:2:14.40",
        "pkb": "2:1:-4.19;2:2:-4.19",
        "smiles": "OO.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thallium sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Thallium sulfate",
            "KEGG: C18567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "O4STl2",
        "id": "cpd19831",
        "inchikey": "YTQVHRVITVLIRD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thallium sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:1:6.90;3:1:6.90",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[TlH2+].[TlH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iminoctadine acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Iminoctadine acetate",
            "KEGG: C18568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 481.85,
        "deltagerr": 3.11,
        "formula": "C24H53N7O6",
        "id": "cpd19832",
        "inchikey": "FKWDSATZSMJRLC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Iminoctadine acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:3:4.54;3:3:4.54;4:3:4.54",
        "pkb": "1:1:10.67;1:10:-0.21;1:13:12.56;1:22:-0.81;1:25:11.97",
        "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indoxacarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Indoxacarb",
            "KEGG: C18569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H17ClF3N3O7",
        "id": "cpd19833",
        "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 527.0,
        "name": "Indoxacarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-6.33;1:9:-4.67;1:17:-1.43;1:20:-5.72;1:32:-7.86",
        "smiles": "COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloridazon",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloridazon",
            "KEGG: C18570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.15,
        "deltagerr": 1.73,
        "formula": "C10H8ClN3O",
        "id": "cpd19834",
        "inchikey": "WYKYKTKDBLFHCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Chloridazon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-6.17;1:13:-1.77",
        "smiles": "Nc1cnn(-c2ccccc2)c(=O)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxaziclomefone",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxaziclomefone",
            "KEGG: C18571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 218.35,
        "deltagerr": 3.08,
        "formula": "C20H19Cl2NO2",
        "id": "cpd19835",
        "inchikey": "FCOHEOSCARXMMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "Oxaziclomefone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-0.56",
        "smiles": "CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxpoconazole fumarate",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxpoconazole fumarate",
            "KEGG: C18572"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -34.2,
        "deltagerr": 5.62,
        "formula": "C42H50Cl2N6O8",
        "id": "cpd19836",
        "inchikey": "IKNXXTIMVROREQ-WXXKFALUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxpoconazole fumarate",
        "notes": [
            "GC"
        ],
        "pka": "2:5:3.35;2:6:4.22",
        "pkb": "1:12:-4.26;1:19:-5.69;1:22:2.54;3:12:-4.26;3:19:-5.69;3:22:2.54",
        "smiles": "CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.O=C([O-])/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyazofamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyazofamid",
            "KEGG: C18573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H13ClN4O2S",
        "id": "cpd19837",
        "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Cyazofamid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-5.14;1:14:-0.51",
        "smiles": "Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dithianon",
        "abstract_compound": null,
        "aliases": [
            "Name: Dithianon",
            "KEGG: C18574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.1,
        "deltagerr": 10.28,
        "formula": "C14H4N2O2S2",
        "id": "cpd19838",
        "inchikey": "PYZSVQVRHDXQSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Dithianon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-4.89;1:16:-6.54",
        "smiles": "N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoxaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinoxaline",
            "KEGG: C18575"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.42,
        "deltagerr": 0.88,
        "formula": "C8H6N2",
        "id": "cpd19839",
        "inchikey": "XSCHRSMBECNVNS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Quinoxaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:1.86;1:6:-1.95",
        "smiles": "c1ccc2nccnc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clofentezine",
        "abstract_compound": null,
        "aliases": [
            "Name: Clofentezine",
            "KEGG: C18576"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.61,
        "deltagerr": 3.07,
        "formula": "C14H8Cl2N4",
        "id": "cpd19840",
        "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Clofentezine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-3.62;1:11:-8.16",
        "smiles": "Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diquat",
        "abstract_compound": null,
        "aliases": [
            "Name: Diquat",
            "KEGG: C18577"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 111.08,
        "deltagerr": 3.98,
        "formula": "C12H12N2",
        "id": "cpd19841",
        "inchikey": "SYJFEGQWDCRVNX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Diquat",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc[n+]2c(c1)-c1cccc[n+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluazinam",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluazinam",
            "KEGG: C18578"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H3Cl2F6N4O4",
        "id": "cpd19842",
        "inchikey": "HLPJKKRJYSKTDQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "Fluazinam",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:6.69",
        "pkb": "1:9:-0.22",
        "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(C(F)(F)F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferimzone",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-Ferimzone; Ferimzone",
            "KEGG: C18579"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 130.65,
        "deltagerr": 6.99,
        "formula": "C15H19N4",
        "id": "cpd19843",
        "inchikey": "GOWLARCWZRESHU-AQTBWJFISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Ferimzone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.58",
        "pkb": "1:9:-5.26;1:10:6.46",
        "smiles": "C/C(=N/[NH+]=c1\\nc(C)cc(C)[nH]1)c1ccccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyriprole",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyriprole",
            "KEGG: C18580"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H10Cl2F5N5S",
        "id": "cpd19844",
        "inchikey": "MWMQNVGAHVXSPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.0,
        "name": "Pyriprole",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.58",
        "pkb": "1:13:0.33;1:20:-5.64;1:23:3.62",
        "smiles": "N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SC(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amisulbrom",
        "abstract_compound": null,
        "aliases": [
            "Name: Amisulbrom",
            "KEGG: C18581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H13BrFN5O4S2",
        "id": "cpd19845",
        "inchikey": "BREATYVWRHIPIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Amisulbrom",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-5.59;1:7:-0.87",
        "smiles": "Cc1c(Br)c2ccc(F)cc2n1S(=O)(=O)c1ncn(S(=O)(=O)N(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Butralin",
            "KEGG: C18582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H21N3O4",
        "id": "cpd19846",
        "inchikey": "SPNQRCTZKIBOAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Butralin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:10.45",
        "pkb": "1:15:-0.38",
        "smiles": "CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethomorph",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethomorph",
            "KEGG: C18583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.46,
        "deltagerr": 3.63,
        "formula": "C21H22ClNO4",
        "id": "cpd19847",
        "inchikey": "QNBTYORWCCMPQP-NBVRZTHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Dimethomorph",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.74;1:17:-5.36;1:21:-0.46;1:25:-4.13",
        "smiles": "COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoclamin",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinoclamin",
            "KEGG: C18584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.08,
        "deltagerr": 1.97,
        "formula": "C10H6ClNO2",
        "id": "cpd19848",
        "inchikey": "OBLNWSCLAYSJJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Quinoclamin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.45",
        "pkb": "1:11:-9.59;1:12:-7.71;1:14:-8.96",
        "smiles": "NC1=C(Cl)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlormequat",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlormequat; antywylegacz; chlormequat; cyclocel; cycocel",
            "KEGG: C18585",
            "MetaCyc: CPD-6968"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.99,
        "deltagerr": 2.02,
        "formula": "C5H13ClN",
        "id": "cpd19849",
        "inchikey": "JUZXDNPBRPUIOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Chlormequat",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium formate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium formate; Formic acid, calcium salt",
            "KEGG: C18586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.4,
        "deltagerr": 1.9,
        "formula": "C2H2CaO4",
        "id": "cpd19850",
        "inchikey": "CBOCVOKPQGJKKJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium formate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:4.27;2:1:3.09;3:3:4.27",
        "pkb": "",
        "smiles": "O=C[O-].O=C[O-].[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl isothiocyanate",
            "KEGG: C18587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3NS",
        "id": "cpd19851",
        "inchikey": "LGDSHSYDSCRFAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Methyl isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:1.47",
        "smiles": "CN=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium fluoroacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium fluoroacetate; Sodium monofluoroacetate",
            "KEGG: C18588"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2FNaO2",
        "id": "cpd19852",
        "inchikey": "JGFYQVQAXANWJU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium fluoroacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:3.13;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])CF.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bifenazate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bifenazate",
            "KEGG: C18589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.43,
        "deltagerr": 2.12,
        "formula": "C17H20N2O3",
        "id": "cpd19853",
        "inchikey": "VHLKTXFWDRXILV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "Bifenazate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.37;1:16:13.69",
        "pkb": "1:7:-4.85;1:15:-4.15",
        "smiles": "COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pymetrozine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pymetrozine",
            "KEGG: C18590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.35,
        "deltagerr": 3.9,
        "formula": "C10H11N5O",
        "id": "cpd19854",
        "inchikey": "QHMTXANCGGJZRX-WUXMJOGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "Pymetrozine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:11.40",
        "pkb": "1:2:0.48;1:9:-1.82;1:15:4.37",
        "smiles": "CC1=NNC(=O)N(/N=C/c2cccnc2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Famoxadone",
        "abstract_compound": null,
        "aliases": [
            "Name: Famoxadone",
            "KEGG: C18591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.66,
        "deltagerr": 2.71,
        "formula": "C22H18N2O4",
        "id": "cpd19855",
        "inchikey": "IUNUPHVWZMSNAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Famoxadone",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.26",
        "pkb": "1:7:-3.69;1:20:-9.41",
        "smiles": "CC1(c2cccc(Oc3ccccc3)c2)OC(=O)N(Nc2ccccc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentoxazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentoxazone",
            "KEGG: C18592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.71,
        "deltagerr": 3.26,
        "formula": "C17H17ClFNO4",
        "id": "cpd19856",
        "inchikey": "JZPKLLLUDLHCEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Pentoxazone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-5.08;1:9:-9.65;1:20:-4.33",
        "smiles": "CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenhexamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenhexamid",
            "KEGG: C18593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.86,
        "deltagerr": 2.16,
        "formula": "C14H17Cl2NO2",
        "id": "cpd19857",
        "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Fenhexamid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.40;1:10:13.34",
        "pkb": "1:9:-7.04;1:13:-2.66",
        "smiles": "CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bentazone-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Bentazone-sodium",
            "KEGG: C18594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N2NaO3S",
        "id": "cpd19858",
        "inchikey": "NCLRGQCNIDLTDW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bentazone-sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.83;2:1:3.09",
        "pkb": "1:10:-4.95;1:11:-9.68",
        "smiles": "CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluacrypyrim",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluacrypyrim",
            "KEGG: C18595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H21F3N2O5",
        "id": "cpd19859",
        "inchikey": "MXWAGQASUDSFBG-RVDMUPIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Fluacrypyrim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-0.40;1:5:-6.90;1:26:-4.77;1:30:-7.56",
        "smiles": "CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(OC(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromadiolone",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromadiolone",
            "KEGG: C18596"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 18.11,
        "deltagerr": 3.7,
        "formula": "C30H22BrO4",
        "id": "cpd19860",
        "inchikey": "OWNRRUFOJXFKCU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 527.0,
        "name": "Bromadiolone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:5.71;1:18:14.45",
        "pkb": "1:8:-6.86;1:10:-7.13;1:18:-3.05",
        "smiles": "O=c1oc2ccccc2c([O-])c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dicamba",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dichloro-2-methoxybenzoate; Dicamba",
            "KEGG: C18597",
            "MetaCyc: CPD-11248"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.58,
        "deltagerr": 0.91,
        "formula": "C8H5Cl2O3",
        "id": "cpd19861",
        "inchikey": "IWEDIXLBFLAXBO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Dicamba",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.54",
        "pkb": "1:7:-4.95",
        "smiles": "COc1c(Cl)ccc(Cl)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imazamox",
        "abstract_compound": null,
        "aliases": [
            "Name: Imazamox",
            "KEGG: C18598"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 120.91,
        "deltagerr": 1.94,
        "formula": "C15H18N3O4",
        "id": "cpd19862",
        "inchikey": "NUPJIGQFXCQJBK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "Imazamox",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.69;1:14:10.70",
        "pkb": "1:2:2.02;1:11:-4.68;1:17:-0.24",
        "smiles": "COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coumafuryl",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumafuryl; Fumarin",
            "KEGG: C18599"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.33,
        "deltagerr": 2.55,
        "formula": "C17H13O5",
        "id": "cpd19863",
        "inchikey": "JFIXKFSJCQNGEK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Coumafuryl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:5.09;1:22:19.47",
        "pkb": "1:8:-7.13;1:10:-6.91;1:14:-7.53;1:18:-2.90",
        "smiles": "CC(=O)CC(c1ccco1)c1c([O-])c2ccccc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dalapon",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-DPA; 2,2-Dichloropropanoic acid; Dalapon",
            "KEGG: C18600"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.41,
        "deltagerr": 1.24,
        "formula": "C3H3Cl2O2",
        "id": "cpd19864",
        "inchikey": "NDUPDOJHUQKPAG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Dalapon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.63",
        "pkb": "",
        "smiles": "CC(Cl)(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium oleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium oleate",
            "KEGG: C18601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 281.48,
        "deltagerr": 1.42,
        "formula": "C18H33NaO2",
        "id": "cpd19865",
        "inchikey": "BCKXLBQYZLBQEK-KVVVOXFISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium oleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.99;2:1:3.09",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propargite",
        "abstract_compound": null,
        "aliases": [
            "Name: BPPS; Propargite",
            "KEGG: C18602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O4S",
        "id": "cpd19866",
        "inchikey": "ZYHMJXZULPZUED-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Propargite",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-4.78;1:16:-5.61;1:19:-9.27",
        "smiles": "C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrimidifen",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrimidifen",
            "KEGG: C18603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 292.28,
        "deltagerr": 2.02,
        "formula": "C20H28ClN3O2",
        "id": "cpd19867",
        "inchikey": "ITKAIUGKVKDENI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "Pyrimidifen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.88",
        "pkb": "1:1:-2.28;1:5:4.37;1:10:-7.42;1:13:-4.06;1:24:-4.01",
        "smiles": "CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Forchlorfenuron",
        "abstract_compound": null,
        "aliases": [
            "Name: CPPU; Forchlorfenuron; N-(2-chloro-4-pyridyl)-N'-phenylurea",
            "CornCyc: CPD-5481",
            "KEGG: C18604",
            "MetaCyc: CPD-5481",
            "PlantCyc: CPD-5481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.58,
        "deltagerr": 1.58,
        "formula": "C12H10ClN3O",
        "id": "cpd19868",
        "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Forchlorfenuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.17;1:9:18.15",
        "pkb": "1:1:1.58;1:11:-7.11",
        "smiles": "O=C(Nc1ccccc1)Nc1ccnc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyriproxyfen",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyriproxyfen",
            "KEGG: C18605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.44,
        "deltagerr": 3.13,
        "formula": "C20H19NO3",
        "id": "cpd19869",
        "inchikey": "NHDHVHZZCFYRSB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Pyriproxyfen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:2.86;1:10:-4.95;1:17:-2.66",
        "smiles": "CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium bicarbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium bicarbonate",
            "KEGG: C18606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -140.26,
        "deltagerr": 0.5,
        "formula": "CHKO3",
        "id": "cpd19870",
        "inchikey": "TYJJADVDDVDEDZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Potassium bicarbonate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.32;1:4:3.50;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])O.[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyhalofop-butyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyhalofop-butyl",
            "KEGG: C18607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.3,
        "deltagerr": 5.5,
        "formula": "C20H20FNO4",
        "id": "cpd19871",
        "inchikey": "TYIYMOAHACZAMQ-CQSZACIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "Cyhalofop-butyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-3.71;1:17:-4.94;1:24:-7.46",
        "smiles": "CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mecoprop-P",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-(4-chloro-2-methylphenoxy)propanoate; (R)-2-(4-Chloro-2-methylphenoxy)propanoate; (R)-2-(4-Chloro-o-tolyloxy)propionic acid; (R)-2-(4-chloro-2-methylphenoxy)propanoate; (R)-2-(4-chloro-o-tolyloxy)propionic acid; (R)-Mecoprop; (R)-mecoprop; Mecoprop-P",
            "KEGG: C18608",
            "MetaCyc: CPD-15723"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 0.51,
        "deltagerr": 0.99,
        "formula": "C10H10ClO3",
        "id": "cpd19872",
        "inchikey": "WNTGYJSOUMFZEP-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Mecoprop-P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.47",
        "pkb": "1:9:-4.90",
        "smiles": "Cc1cc(Cl)ccc1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clethodim",
        "abstract_compound": null,
        "aliases": [
            "Name: Clethodim",
            "KEGG: C18609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.76,
        "deltagerr": 3.75,
        "formula": "C17H26ClNO3S",
        "id": "cpd19873",
        "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Clethodim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:5.23",
        "pkb": "1:8:-7.07;1:12:1.71",
        "smiles": "CCSC(C)CC1CC(=O)C(/C(CC)=[NH+]/OC/C=C/Cl)=C([O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monoammonium glycyrrhizinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Monoammonium glycyrrhizinate",
            "KEGG: C18610"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -520.0,
        "deltagerr": 13.03,
        "formula": "C42H63NO16",
        "id": "cpd19874",
        "inchikey": "ILRKKHJEINIICQ-OOFFSTKBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Monoammonium glycyrrhizinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:4.50;1:36:19.13;1:43:12.98;1:45:19.74;1:47:12.25;1:51:13.54;1:56:3.57;1:57:2.96",
        "pkb": "1:43:-3.73;1:47:-3.95;1:51:-3.73;2:1:8.86",
        "smiles": "CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phthalide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phthalide",
            "KEGG: C18611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.02,
        "deltagerr": 1.93,
        "formula": "C8H2Cl4O2",
        "id": "cpd19875",
        "inchikey": "NMWKWBPNKPGATC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Phthalide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.44",
        "pkb": "1:14:-7.00",
        "smiles": "O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonoxynol-9 iodine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonoxynol-9 iodine",
            "KEGG: C18612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H60I2O10",
        "id": "cpd19876",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nonoxynol-9 iodine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyraclonil",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyraclonil",
            "KEGG: C18613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 250.41,
        "deltagerr": 8.46,
        "formula": "C15H15ClN6",
        "id": "cpd19877",
        "inchikey": "IHHMUBRVTJMLQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Pyraclonil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:1.83;1:12:0.46",
        "smiles": "C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridaben",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridaben",
            "KEGG: C18614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.86,
        "deltagerr": 2.08,
        "formula": "C19H25ClN2OS",
        "id": "cpd19878",
        "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Pyridaben",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.12",
        "smiles": "CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triflumuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Triflumuron; Trifluron",
            "KEGG: C18615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10ClF3N2O3",
        "id": "cpd19879",
        "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "Triflumuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.95;1:10:16.38",
        "pkb": "1:17:-5.27;1:23:-8.02",
        "smiles": "O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxymalonyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-Methoxymalonyl-[acp]; Methoxymalonyl-ACP; Methoxymalonyl-[acp]",
            "KEGG: C18616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5O4RS",
        "id": "cpd19880",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Methoxymalonyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.96",
        "pkb": "1:4:-6.22;1:9:-4.24",
        "smiles": "*SC(=O)[C@H](OC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxymalonyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-Hydroxymalonyl-[acp]; Hydroxymalonyl-ACP; Hydroxymalonyl-[acp]",
            "KEGG: C18617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3O4RS",
        "id": "cpd19881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hydroxymalonyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.92;1:9:12.27",
        "pkb": "1:4:-6.17;1:9:-4.66",
        "smiles": "*SC(=O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminomalonyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-Aminomalonyl-[acp]; Aminomalonyl-ACP; Aminomalonyl-[acp]",
            "KEGG: C18618"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4NO3RS",
        "id": "cpd19882",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aminomalonyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.34",
        "pkb": "1:4:-6.16;1:9:7.11",
        "smiles": "*SC(=O)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Dimethylamino-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Dimethylamino-L-phenylalanine",
            "KEGG: C18619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.86,
        "deltagerr": 1.87,
        "formula": "C11H16N2O2",
        "id": "cpd19883",
        "inchikey": "USEYFCOAPFGKLX-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "4-Dimethylamino-L-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.61",
        "pkb": "1:2:4.83;1:11:9.51",
        "smiles": "CN(C)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxypicolinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypicolinic acid",
            "KEGG: C18620"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.8,
        "deltagerr": 0.56,
        "formula": "C6H4NO3",
        "id": "cpd19884",
        "inchikey": "BRARRAHGNDUELT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "3-Hydroxypicolinic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:0.41;1:10:12.91",
        "pkb": "1:3:6.12;1:10:-6.15",
        "smiles": "O=C([O-])c1ncccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyquinaldic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyquinaldic acid; 3-hydroxyquinaldate; 3-hydroxyquinaldic acid",
            "KEGG: C18621",
            "MetaCyc: CPD-18533"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.09,
        "deltagerr": 1.16,
        "formula": "C10H6NO3",
        "id": "cpd19885",
        "inchikey": "WHKZBVQIMVUGIH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "3-Hydroxyquinaldic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:0.52;1:14:13.47",
        "pkb": "1:3:5.84;1:14:-5.82",
        "smiles": "O=C([O-])c1nc2ccccc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Homotyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Homotyrosine; L-homotyrosine",
            "KEGG: C18622",
            "MetaCyc: CPD-17729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.9,
        "deltagerr": 0.68,
        "formula": "C10H13NO3",
        "id": "cpd19886",
        "inchikey": "LOOZZTFGSTZNRX-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "L-Homotyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.11;1:14:9.21",
        "pkb": "1:11:9.81;1:14:-5.96",
        "smiles": "[NH3+][C@@H](CCc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Phenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-phenylglycine; L-Phenylglycine; Phenylglycine",
            "KEGG: C18623",
            "MetaCyc: D-PHENYLGLYCINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.8,
        "deltagerr": 0.63,
        "formula": "C8H9NO2",
        "id": "cpd19887",
        "inchikey": "ZGUNAGUHMKGQNY-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "L-Phenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.23",
        "pkb": "1:9:8.64",
        "smiles": "[NH3+][C@@H](C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoxaline-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinoxaline-2-carboxylic acid; quinoxaline-2-carboxylate; quinoxaline-2-carboxylic acid",
            "KEGG: C18624",
            "MetaCyc: CPD-18534"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 32.83,
        "deltagerr": 0.88,
        "formula": "C9H5N2O2",
        "id": "cpd19888",
        "inchikey": "UPUZGXILYFKSGE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Quinoxaline-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.70",
        "pkb": "1:3:0.51;1:5:-3.45",
        "smiles": "O=C([O-])c1cnc2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitrobenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitrobenzoic acid; 4-nitrobenzoate; 4-nitrobenzoic acid; 4NBZate; p-Nitrobenzoic acid; p-nitrobenzoic acid",
            "KEGG: C18625",
            "MetaCyc: CPD-704"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO4",
        "id": "cpd19889",
        "inchikey": "OTLNPYWUJOZPPA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "4-Nitrobenzoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:11:3.31",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metalaxyl-M",
        "abstract_compound": null,
        "aliases": [
            "Name: Metalaxyl-M",
            "KEGG: C18626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.52,
        "deltagerr": 2.05,
        "formula": "C15H21NO4",
        "id": "cpd19890",
        "inchikey": "ZQEIXNIJLIKNTD-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Metalaxyl-M",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.80",
        "pkb": "1:10:-4.16;1:19:-6.80;1:20:-7.57",
        "smiles": "COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiadiazin",
        "abstract_compound": null,
        "aliases": [
            "Name: Milneb; Thiadiazin",
            "KEGG: C18628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22N4S4",
        "id": "cpd19891",
        "inchikey": "JZFICWYCTCCINF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Thiadiazin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:5.34;1:13:4.74",
        "smiles": "CC1NC(C)N(CCN2C(=S)SC(C)NC2C)C(=S)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Deoxynogalonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Deoxynogalonic acid; 12-deoxynogalonate; 12-deoxynogalonic acid; [4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate; deoxynogalonate",
            "KEGG: C18629",
            "MetaCyc: CPD-17516"
        ],
        "charge": -1,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "12-Deoxynogalonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.39;1:17:3.31;1:19:9.58;1:26:7.93;1:27:8.56",
        "pkb": "1:22:-8.30;1:23:-7.27;1:26:-6.02;1:27:-4.87",
        "smiles": "CC(=O)CC(=O)c1c(CC(=O)[O-])cc2c(c1O)C(=O)c1c(O)cccc1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nogalaviketone",
        "abstract_compound": null,
        "aliases": [
            "Name: Nogalaviketone; methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate; nogalaviketone",
            "KEGG: C18630",
            "MetaCyc: CPD-15808"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.13,
        "formula": "C21H16O8",
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        "inchikey": "NIJCZTKHKOATFT-KKSFZXQISA-N",
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        "name": "Nogalaviketone",
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            "EQ",
            "EQU"
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        "pka": "1:16:15.88;1:21:7.98;1:22:7.25;1:28:14.09",
        "pkb": "1:19:-7.54;1:21:-6.05;1:22:-5.30;1:23:-8.08;1:25:-6.95;1:28:-3.18",
        "smiles": "COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nogalavinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Nogalamycinone; Nogalavinone",
            "KEGG: C18631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.07,
        "deltagerr": 6.12,
        "formula": "C21H18O8",
        "id": "cpd19894",
        "inchikey": "WCKNDRCJQZCZLO-SAZGQGMLSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Nogalavinone",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:21:8.00;1:22:8.68;1:23:13.94;1:28:14.66",
        "pkb": "1:19:-7.61;1:20:-8.37;1:21:-5.65;1:22:-4.96;1:23:-3.29;1:25:-6.98;1:28:-3.12",
        "smiles": "COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-OH-Nogalamycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-OH-Nogalamycinone",
            "KEGG: C18632"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C21H18O9",
        "id": "cpd19895",
        "inchikey": "ZBSRQGXAWDQXFX-VQDICGIKSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "1-OH-Nogalamycinone",
        "notes": [
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            "EQU"
        ],
        "pka": "1:21:10.28;1:22:8.14;1:23:13.94;1:28:14.66;1:30:8.77",
        "pkb": "1:19:-7.90;1:21:-5.57;1:22:-4.96;1:23:-3.29;1:25:-7.06;1:28:-3.12;1:30:-5.57",
        "smiles": "COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)ccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nogalamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nogalamycin",
            "KEGG: C18633"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H50NO16",
        "id": "cpd19896",
        "inchikey": "KGTDRFCXGRULNK-JYOBTZKQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.0,
        "name": "Nogalamycin",
        "notes": [
            "GC"
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        "pka": "1:11:7.42;1:13:14.34;1:22:8.64;1:52:13.36;1:54:12.59",
        "pkb": "1:11:-5.76;1:13:-3.12;1:22:-5.60;1:37:-3.87;1:38:-4.47;1:52:-3.61;1:53:8.02;1:54:-3.79",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Aclacinomycin T",
        "abstract_compound": null,
        "aliases": [
            "Name: Aclacinomycin T; Rhodosaminyl-aklavinone; aclacinomycin T",
            "KEGG: C18634",
            "MetaCyc: CPD-15541"
        ],
        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 4.52,
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        "mass": 569.0,
        "name": "Aclacinomycin T",
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        "pka": "1:8:13.47;1:33:8.27;1:34:7.52;1:39:14.19",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Aclacinomycin S",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-fucosyl-rhodosaminyl-aklavinone; Aclacinomycin S; L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone; aclacinomycin S",
            "KEGG: C18635",
            "MetaCyc: CPD-15765"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -334.23,
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        "formula": "C36H46NO13",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 699.0,
        "name": "Aclacinomycin S",
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        "pka": "1:33:8.26;1:34:7.52;1:39:14.05;1:49:13.10;1:50:14.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-2-deoxyfucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-2-deoxy-beta-L-fucose; dTDP-L-2-deoxyfucose",
            "KEGG: C18636",
            "MetaCyc: CPD-15770"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 1.46,
        "formula": "C16H24N2O14P2",
        "id": "cpd19899",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "dTDP-L-2-deoxyfucose",
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            "EQU"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Aclacinomycin N",
        "abstract_compound": null,
        "aliases": [
            "Name: Aclacinomycin N; aclacinomycin N",
            "KEGG: C18637",
            "MetaCyc: CPD-15528"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -376.8,
        "deltagerr": 6.02,
        "formula": "C42H56NO15",
        "id": "cpd19900",
        "inchikey": "CPUWOKRFRYWIHK-BPPBZOKFSA-O",
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        "linked_compound": null,
        "mass": 813.0,
        "name": "Aclacinomycin N",
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        "pka": "1:33:8.26;1:34:7.52;1:39:14.07;1:50:13.58;1:58:14.56",
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    },
    {
        "abbreviation": "Aclacinomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Aclacinomycin A; aclacinomycin A; aclarubicin",
            "KEGG: C18638; G09914",
            "MetaCyc: CPD-12960"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -370.24,
        "deltagerr": 5.94,
        "formula": "C42H54NO15",
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        "mass": 811.0,
        "name": "Aclacinomycin A",
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    {
        "abbreviation": "Aclacinomycin Y",
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        "aliases": [
            "Name: Aclacinomycin Y; aclacinomycin Y",
            "KEGG: C18639",
            "MetaCyc: CPD-15529"
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        "formula": "C42H52NO15",
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        "mass": 809.0,
        "name": "Aclacinomycin Y",
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    {
        "abbreviation": "epsilon-Rhodomycin T",
        "abstract_compound": null,
        "aliases": [
            "Name: epsilon-Rhodomycin T",
            "KEGG: C18640"
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        "mass": 585.0,
        "name": "epsilon-Rhodomycin T",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "15-Demethoxy-epsilon-rhodomycin",
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        "aliases": [
            "Name: 15-Demethoxy-epsilon-rhodomycin",
            "KEGG: C18641"
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        "mass": 571.0,
        "name": "15-Demethoxy-epsilon-rhodomycin",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Rhodomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodomycin B; beta-Rhodomycin",
            "KEGG: C18642"
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        "charge": 1,
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        "mass": 543.0,
        "name": "beta-Rhodomycin",
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        "pka": "1:8:13.67;1:33:7.80;1:34:8.39;1:35:12.96;1:36:14.63;1:39:10.25",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-L-rhodosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-L-rhodosamine; dTDP-beta-L-rhodosamine",
            "KEGG: C18643",
            "MetaCyc: CPD-15764"
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        "charge": -1,
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        "mass": 559.0,
        "name": "dTDP-L-rhodosamine",
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        "source": "Primary Database"
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    {
        "abbreviation": "Azinphos-ethyl",
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            "Name: Azinphos-ethyl",
            "KEGG: C18644"
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        "deltagerr": 10000000.0,
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        "smiles": "CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O",
        "source": "Primary Database"
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        "abbreviation": "Butocarboxim",
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            "KEGG: C18645"
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        "smiles": "CNC(=O)O/N=C(\\C)C(C)SC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butoxycarboxim",
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            "KEGG: C18646"
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        "deltagerr": 10000000.0,
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        "smiles": "CNC(=O)O/N=C(\\C)C(C)S(C)(=O)=O",
        "source": "Primary Database"
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        "abbreviation": "Calcium arsenate",
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            "KEGG: C18647"
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        "pkb": "",
        "smiles": "O=[As]([O-])([O-])O.O=[As]([O-])([O-])O.[Ca+2].[Ca+2].[Ca+2]",
        "source": "Primary Database"
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    {
        "abbreviation": "Lead arsenate",
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            "Name: Lead arsenate; Lead hydrogen arsenate",
            "KEGG: C18648"
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        "deltagerr": 10000000.0,
        "formula": "HAsO4Pb",
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        "pka": "1:3:13.54;1:4:3.15;1:5:6.32;2:1:3.09",
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        "smiles": "O=[As]([O-])([O-])O.[PbH6+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethiofencarb",
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            "Name: Ethiofencarb",
            "KEGG: C18649"
        ],
        "charge": 0,
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        "deltagerr": 1.38,
        "formula": "C11H15NO2S",
        "id": "cpd19912",
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            "EQ"
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        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CCSCc1ccccc1OC(=O)NC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furathiocarb",
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            "Name: Furathiocarb",
            "KEGG: C18650"
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        "formula": "C18H26N2O5S",
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        "pkb": "1:24:-4.95",
        "smiles": "CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2",
        "source": "Primary Database"
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    {
        "abbreviation": "Methiocarb",
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            "Name: Methiocarb",
            "KEGG: C18651"
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        "formula": "C11H15NO2S",
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        "smiles": "CNC(=O)Oc1cc(C)c(SC)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiofanox",
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        "formula": "C9H18N2O2S",
        "id": "cpd19915",
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        "smiles": "CNC(=O)O/N=C(\\CSC)C(C)(C)C",
        "source": "Primary Database"
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        "abbreviation": "DNOC",
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "smiles": "Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]",
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    },
    {
        "abbreviation": "Chlorfenvinphos",
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            "KEGG: C18654"
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        "formula": "C12H14Cl3O4P",
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        "name": "Chlorfenvinphos",
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        "pkb": "1:14:-9.17",
        "smiles": "CCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)cc1Cl",
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    {
        "abbreviation": "Demeton-S-methyl",
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        "pkb": "1:9:-8.18",
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        "abbreviation": "Dicrotophos",
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        "pkb": "1:10:-0.75;1:11:-9.50",
        "smiles": "COP(=O)(OC)O/C(C)=C/C(=O)N(C)C",
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    },
    {
        "abbreviation": "Triazophos",
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        "pkb": "1:3:-2.44",
        "smiles": "CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1",
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        "abbreviation": "Famphur",
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        "smiles": "COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1",
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    {
        "abbreviation": "Fenamiphos",
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        "deltagerr": 10000000.0,
        "formula": "C13H22NO3PS",
        "id": "cpd19922",
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        "name": "Fenamiphos",
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        "pka": "1:9:10.54",
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        "smiles": "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptenophos",
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            "KEGG: C18660"
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        "charge": 0,
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        "deltagerr": 10000000.0,
        "formula": "C9H12ClO4P",
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        "smiles": "COP(=O)(OC)OC1=C(Cl)C2C=CCC12",
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    },
    {
        "abbreviation": "Mecarbam",
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            "KEGG: C18661"
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        "pka": "1:7:14.64",
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        "smiles": "CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Omethoate",
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        "pka": "1:4:15.46",
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        "smiles": "CNC(=O)CSP(=O)(OC)OC",
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    },
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        "abbreviation": "Monocrotophos",
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        "formula": "C7H14NO5P",
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        "smiles": "CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxydemeton-methyl",
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            "KEGG: C18664"
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        "deltagerr": 10000000.0,
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        "name": "Oxydemeton-methyl",
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        "pkb": "1:7:-7.80;1:10:-8.42",
        "smiles": "CCS(=O)CCSP(=O)(OC)OC",
        "source": "Primary Database"
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        "abbreviation": "Thiometon",
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            "KEGG: C18665"
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        "smiles": "CCSCCSP(=S)(OC)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vamidothion",
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            "KEGG: C18666"
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        "name": "Vamidothion",
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        "pka": "1:7:15.61",
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        "smiles": "CNC(=O)C(C)SCCSP(=O)(OC)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methamidophos",
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            "Name: Methamidophos",
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        "deltagerr": 10000000.0,
        "formula": "C2H8NO2PS",
        "id": "cpd19930",
        "inchikey": "NNKVPIKMPCQWCG-UHFFFAOYSA-N",
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        "name": "Methamidophos",
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        "pka": "1:5:15.57",
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        "smiles": "COP(N)(=O)SC",
        "source": "Primary Database"
    },
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        "abbreviation": "Formetanate",
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        "aliases": [
            "Name: Dicarzol; Formetanate",
            "KEGG: C18668"
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        "charge": 1,
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        "deltag": -3.13,
        "deltagerr": 3.57,
        "formula": "C11H16N3O2",
        "id": "cpd19931",
        "inchikey": "RMFNNCGOSPBBAD-MDWZMJQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Formetanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "1:12:8.89;1:14:-8.43",
        "smiles": "CNC(=O)Oc1cccc(/[NH+]=C/N(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propetamphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Propetamphos",
            "KEGG: C18669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H20NO4PS",
        "id": "cpd19932",
        "inchikey": "BZNDWPRGXNILMS-VQHVLOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Propetamphos",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.01",
        "pkb": "1:10:-6.91",
        "smiles": "CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mercuric oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mercuric oxide",
            "KEGG: C18670"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -56.69,
        "deltagerr": 0.5,
        "formula": "H2HgO",
        "id": "cpd19933",
        "inchikey": "WBSAOFKNCUTKPN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mercuric oxide",
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            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "O.[Hg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinoterb",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinoterb",
            "KEGG: C18671"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N2O5",
        "id": "cpd19934",
        "inchikey": "IIPZYDQGBIWLBU-UHFFFAOYSA-M",
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        "is_core": 1,
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        "mass": 240.0,
        "name": "Dinoterb",
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            "GC"
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        "pka": "1:11:5.24",
        "pkb": "1:11:-7.46",
        "smiles": "CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylmercury",
        "abstract_compound": null,
        "aliases": [
            "Name: CH3Hg+; Methylmercury; Methylmercury ion; methylmercury",
            "KEGG: C18672",
            "MetaCyc: CPD-21193"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3Hg",
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        "mass": 216.0,
        "name": "Methylmercury",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[Hg+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: NaCN; Sodium Cyanide; Sodium cyanide; cyanide salts",
            "EcoCyc: CPD0-1610",
            "KEGG: C18673",
            "MetaCyc: CPD0-1610"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNNa",
        "id": "cpd19936",
        "inchikey": "HZKHHISEVPMYHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium cyanide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:9.50",
        "pkb": "",
        "smiles": "C#N.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zinc phosphide",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinc phosphide",
            "KEGG: C18674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "P2Zn3",
        "id": "cpd19937",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Zinc phosphide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoroacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoroacetamide",
            "KEGG: C18675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4FNO",
        "id": "cpd19938",
        "inchikey": "FVTWJXMFYOXOKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 77.0,
        "name": "Fluoroacetamide",
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            "EQ"
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        "pka": "1:1:14.05",
        "pkb": "1:5:-8.96",
        "smiles": "NC(=O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Chlorohydrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Monochloro-1,2-propanediol; 3-chloro-1,2-propanediol; alpha-Chlorohydrin",
            "EcoCyc: CPD0-1953",
            "KEGG: C18676",
            "MetaCyc: CPD0-1953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.47,
        "deltagerr": 0.42,
        "formula": "C3H7ClO2",
        "id": "cpd19939",
        "inchikey": "SSZWWUDQMAHNAQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 110.0,
        "name": "alpha-Chlorohydrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.59;1:6:13.57",
        "pkb": "1:5:-2.95;1:6:-3.41",
        "smiles": "OCC(O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorethoxyfos",
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        "aliases": [
            "Name: Chlorethoxyfos",
            "KEGG: C18677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11Cl4O3PS",
        "id": "cpd19940",
        "inchikey": "XFDJMIHUAHSGKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 334.0,
        "name": "Chlorethoxyfos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
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        "abbreviation": "UWM6",
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        "aliases": [
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            "KEGG: C18678",
            "MetaCyc: CPD-12949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -168.87,
        "deltagerr": 4.1,
        "formula": "C19H18O6",
        "id": "cpd19941",
        "inchikey": "NNTVQEYUUGBASA-WDSOQIARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "UWM6",
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        "pka": "1:12:15.60;1:14:13.47;1:15:9.36;1:16:7.82;1:22:13.85;1:25:14.89",
        "pkb": "1:15:-6.06;1:16:-5.79;1:22:-3.27;1:23:-7.61;1:25:-2.90",
        "smiles": "C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dehydro-UWM6",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dehydro-UWM6; 2,3-dehydro-UWM6; Prejadomycin; prejadomycin",
            "KEGG: C18679",
            "MetaCyc: CPD-12950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.62,
        "deltagerr": 5.18,
        "formula": "C19H16O5",
        "id": "cpd19942",
        "inchikey": "DAZPSZLIQWNPOM-PKOBYXMFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2,3-Dehydro-UWM6",
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            "EQU"
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        "pka": "1:12:15.43;1:14:13.60;1:15:9.36;1:16:7.82;1:18:19.25;1:22:13.97",
        "pkb": "1:15:-6.06;1:16:-5.79;1:17:-7.72;1:22:-3.27;1:23:-4.96",
        "smiles": "CC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jadomycin A",
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            "Name: Jadomycin A; Jadomycin B aglycon; jadomycin A",
            "KEGG: C18680",
            "MetaCyc: CPD-12938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.65,
        "deltagerr": 3.82,
        "formula": "C24H21NO6",
        "id": "cpd19943",
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        "linked_compound": null,
        "mass": 419.0,
        "name": "Jadomycin A",
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        "pka": "1:12:13.19;1:15:7.87;1:21:8.47",
        "pkb": "1:11:-6.37;1:15:-5.65;1:16:-8.15;1:21:-6.52;1:27:-7.18",
        "smiles": "CC[C@H](C)[C@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O)cccc4C3=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C1'-C9-Glycosylated UWM6",
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            "Name: C1'-C9-Glycosylated UWM6",
            "KEGG: C18681"
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        "deltagerr": 4.42,
        "formula": "C25H28O9",
        "id": "cpd19944",
        "inchikey": "BITLBWAPSKBLOM-UWPRAYNDSA-N",
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        "name": "C1'-C9-Glycosylated UWM6",
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        "pka": "1:12:15.68;1:14:13.55;1:15:7.54;1:16:8.70;1:22:13.90;1:25:15.13;1:33:14.65;1:34:12.99",
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        "smiles": "C[C@H]1O[C@@H](c2ccc3cc4c(c(O)c3c2O)C(=O)C[C@]2(O)C[C@@](C)(O)CC(=O)C42)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Deoxylandomycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Deoxylandomycinone",
            "KEGG: C18682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.37,
        "deltagerr": 3.49,
        "formula": "C19H14O5",
        "id": "cpd19945",
        "inchikey": "GXZRNSVPVOEPLF-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 322.0,
        "name": "11-Deoxylandomycinone",
        "notes": [
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            "EQ"
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        "pka": "1:15:8.01;1:17:14.20;1:22:8.64",
        "pkb": "1:15:-5.64;1:16:-9.35;1:17:-3.16;1:22:-6.51;1:24:-7.47",
        "smiles": "Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2cccc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Landomycin H",
        "abstract_compound": null,
        "aliases": [
            "Name: Landomycin H",
            "KEGG: C18683"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.78,
        "deltagerr": 3.82,
        "formula": "C25H24O8",
        "id": "cpd19946",
        "inchikey": "KQMFSFYTGVMRPL-PJLSVRSMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Landomycin H",
        "notes": [
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            "EQ"
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        "pka": "1:17:14.15;1:22:8.44;1:32:14.96;1:33:13.11",
        "pkb": "1:15:-5.38;1:16:-9.37;1:17:-3.16;1:22:-6.51;1:24:-7.50;1:26:-4.28;1:32:-3.25;1:33:-3.58",
        "smiles": "Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Landomycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Landomycin D",
            "KEGG: C18684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -289.67,
        "deltagerr": 4.62,
        "formula": "C31H34O12",
        "id": "cpd19947",
        "inchikey": "OUHUAIDDBQQIFA-MXODATPMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.0,
        "name": "Landomycin D",
        "notes": [
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        "pka": "1:17:14.32;1:22:8.22;1:32:13.80;1:41:15.00;1:42:13.05;1:43:8.84",
        "pkb": "1:17:-3.16;1:22:-6.51;1:26:-4.66;1:32:-3.26;1:35:-4.06;1:41:-3.25;1:42:-3.58;1:43:-5.58",
        "smiles": "Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Landomycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: Landomycin E",
            "KEGG: C18685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -332.24,
        "deltagerr": 5.5,
        "formula": "C37H44O14",
        "id": "cpd19948",
        "inchikey": "RYRHTBKDZLGPGI-VATHHNCSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 712.0,
        "name": "Landomycin E",
        "notes": [
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        "pka": "1:17:14.62;1:22:8.22;1:32:13.71;1:42:13.07;1:43:8.84;1:51:14.15",
        "pkb": "1:17:-3.16;1:22:-6.51;1:32:-3.26;1:35:-4.66;1:42:-3.58;1:43:-5.58;1:45:-4.05;1:51:-3.15",
        "smiles": "Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlormephos",
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        "aliases": [
            "Name: Chlormephos",
            "KEGG: C18686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12ClO2PS2",
        "id": "cpd19949",
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        "mass": 234.0,
        "name": "Chlormephos",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)SCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethoprophos",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethoprophos",
            "KEGG: C18687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H19O2PS2",
        "id": "cpd19950",
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        "mass": 242.0,
        "name": "Ethoprophos",
        "notes": [
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        "pka": "",
        "pkb": "1:2:-7.39",
        "smiles": "CCCSP(=O)(OCC)SCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mevinphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Mevinphos",
            "KEGG: C18688"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13O6P",
        "id": "cpd19951",
        "inchikey": "GEPDYQSQVLXLEU-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Mevinphos",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "1:7:-6.89;1:11:-9.27",
        "smiles": "COC(=O)/C=C(\\C)OP(=O)(OC)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphamidon",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphamidon",
            "KEGG: C18689"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19ClNO5P",
        "id": "cpd19952",
        "inchikey": "RGCLLPNLLBQHPF-HJWRWDBZSA-N",
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        "linked_compound": null,
        "mass": 299.0,
        "name": "Phosphamidon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-9.41;1:14:-1.14",
        "smiles": "CCN(CC)C(=O)/C(Cl)=C(\\C)OP(=O)(OC)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phorate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phorate",
            "KEGG: C18690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H17O2PS3",
        "id": "cpd19953",
        "inchikey": "BULVZWIRKLYCBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Phorate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)SCSCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfotep",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfotep",
            "KEGG: C18691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H20O5P2S2",
        "id": "cpd19954",
        "inchikey": "CAAHJIYELATREX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Sulfotep",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-4.18",
        "smiles": "CCOP(=S)(COC)OP(=S)(OCC)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tebupirimfos",
        "abstract_compound": null,
        "aliases": [
            "Name: Tebupirimfos; Tebupirimphos",
            "KEGG: C18692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H23N2O3PS",
        "id": "cpd19955",
        "inchikey": "AWYOMXWDGWUJHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Tebupirimfos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:1.56;1:15:-4.12",
        "smiles": "CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbufos",
        "abstract_compound": null,
        "aliases": [
            "Name: Terbufos; terbufos",
            "KEGG: C18693",
            "MetaCyc: CPD-12806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H21O2PS3",
        "id": "cpd19956",
        "inchikey": "XLNZEKHULJKQBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "Terbufos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)SCSC(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brodifacoum",
        "abstract_compound": null,
        "aliases": [
            "Name: Brodifacoum",
            "KEGG: C18694"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 65.53,
        "deltagerr": 4.11,
        "formula": "C31H22BrO3",
        "id": "cpd19957",
        "inchikey": "VEUZZDOCACZPRY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "Brodifacoum",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:5.79",
        "pkb": "1:11:-6.83;1:12:-7.13",
        "smiles": "O=c1oc2ccccc2c([O-])c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difethialone",
        "abstract_compound": null,
        "aliases": [
            "Name: Difethialone",
            "KEGG: C18695"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 107.15,
        "deltagerr": 4.11,
        "formula": "C31H22BrO2S",
        "id": "cpd19958",
        "inchikey": "JHELOZJAKXYVBE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "Difethialone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:6.07",
        "pkb": "1:11:-6.22;1:12:-6.70",
        "smiles": "O=c1sc2ccccc2c([O-])c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flocoumafen",
        "abstract_compound": null,
        "aliases": [
            "Name: Flocoumafen",
            "KEGG: C18696"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H24F3O4",
        "id": "cpd19959",
        "inchikey": "KKBGNYHHEIAGOH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "Flocoumafen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:5.55",
        "pkb": "1:11:-7.13;1:12:-6.93;1:29:-4.85",
        "smiles": "O=c1oc2ccccc2c([O-])c1C1CC(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromethalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromethalin",
            "KEGG: C18697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H7Br3F3N3O4",
        "id": "cpd19960",
        "inchikey": "USMZPYXTVKAYST-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "Bromethalin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.37",
        "pkb": "",
        "smiles": "CN(c1c(Br)cc(Br)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenadione",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenadione",
            "KEGG: C18698"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 14.68,
        "deltagerr": 2.55,
        "formula": "C23H15O3",
        "id": "cpd19961",
        "inchikey": "HGSSPEMUCYCALV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Diphenadione",
        "notes": [
            "GC"
        ],
        "pka": "1:8:4.39;1:13:14.72",
        "pkb": "1:10:-7.41;1:11:-9.13;1:14:-8.27",
        "smiles": "O=C1c2ccccc2C(=O)[C-]1C(=O)C(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Jasmonoyl-L-isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-JA-L-Ile; (-)-Jasmonoyl-L-isoleucine; (-)-jasmonate-L-isoleucine; (-)-jasmonic acid L-isoleucine; (-)-jasmonic acid L-isoleucine conjugate; (-)-jasmonoyl-L-isoleucine; (-)-jasmonyl-L-isoleucine; N-[(3R,7R)-(-)-Jasmonoyl]-(S)-isoleucine",
            "AraCyc: CPD-11232",
            "CornCyc: CPD-11232",
            "KEGG: C18699",
            "MetaCyc: CPD-11232",
            "PlantCyc: CPD-11232"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 162.03,
        "deltagerr": 2.0,
        "formula": "C18H28NO4",
        "id": "cpd19962",
        "inchikey": "IBZYPBGPOGJMBF-QRHMYKSGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "(-)-Jasmonoyl-L-isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.43;1:13:4.06",
        "pkb": "1:6:-7.45;1:22:-0.76",
        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ametryn",
        "abstract_compound": null,
        "aliases": [
            "Name: Ametryn; ametryn; ametryne",
            "KEGG: C18700",
            "MetaCyc: CPD-9343"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.73,
        "deltagerr": 2.35,
        "formula": "C9H18N5S",
        "id": "cpd19963",
        "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Ametryn",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:16.02;1:12:14.63",
        "pkb": "1:2:6.74;1:4:-6.86;1:6:0.47;1:9:-8.20;1:12:-8.71",
        "smiles": "CCNc1nc(NC(C)C)nc(SC)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azaconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Azaconazole",
            "KEGG: C18701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.24,
        "deltagerr": 2.76,
        "formula": "C12H11Cl2N3O2",
        "id": "cpd19964",
        "inchikey": "AKNQMEBLVAMSNZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Azaconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-7.79;1:6:1.95;1:16:-4.18;1:17:-5.04",
        "smiles": "Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azamethiphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Azamethiphos",
            "KEGG: C18702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10ClN2O5PS",
        "id": "cpd19965",
        "inchikey": "VNKBTWQZTQIWDV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Azamethiphos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:0.09;1:9:-8.84;1:16:-8.05",
        "smiles": "COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bensulide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bensulide",
            "KEGG: C18703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO4PS3",
        "id": "cpd19966",
        "inchikey": "RRNIZKPFKNDSRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "Bensulide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:10.18",
        "pkb": "",
        "smiles": "CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromuconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromuconazole",
            "KEGG: C18704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H12BrCl2N3O",
        "id": "cpd19967",
        "inchikey": "HJJVPARKXDDIQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Bromuconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-4.30;1:14:-7.52;1:16:2.00",
        "smiles": "Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butroxydim",
        "abstract_compound": null,
        "aliases": [
            "Name: Butroxydim",
            "KEGG: C18705"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.23,
        "deltagerr": 3.98,
        "formula": "C24H33NO4",
        "id": "cpd19968",
        "inchikey": "ZOGDSYNXUXQGHF-XIEYBQDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "Butroxydim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:5.27;1:27:17.26",
        "pkb": "1:16:1.83;1:21:-7.06;1:26:-7.58",
        "smiles": "CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(/C(CC)=[NH+]/OCC)=C([O-])C2)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butanamine; 1-butylamine; Butylamine; N-butylamine; butanamine; butylamine; n-butylamine",
            "EcoCyc: BUTYLAMINE",
            "KEGG: C18706",
            "MetaCyc: BUTYLAMINE",
            "PlantCyc: BUTYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 110.42,
        "deltagerr": 0.45,
        "formula": "C4H12N",
        "id": "cpd19969",
        "inchikey": "HQABUPZFAYXKJW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "Butylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.44",
        "smiles": "CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloralose",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloralose",
            "KEGG: C18707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -217.41,
        "deltagerr": 3.35,
        "formula": "C8H11Cl3O6",
        "id": "cpd19970",
        "inchikey": "OJYGBLRPYBAHRT-OPKHMCHVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Chloralose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:12.80;1:15:13.57;1:17:15.54",
        "pkb": "1:5:-3.98;1:6:-4.62;1:8:-5.39;1:13:-3.69;1:15:-3.52;1:17:-2.97",
        "smiles": "OCC(O)[C@H]1OC2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorphonium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorphonium chloride; Phosfon D",
            "KEGG: C18708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32Cl3P",
        "id": "cpd19971",
        "inchikey": "IVHVNMLJNASKHW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorphonium chloride",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-7.00",
        "pkb": "",
        "smiles": "CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decaketide tricyclic intermediate",
        "abstract_compound": null,
        "aliases": [
            "Name: Decaketide tricyclic intermediate",
            "KEGG: C18709"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.47,
        "deltagerr": 5.12,
        "formula": "C20H15O8",
        "id": "cpd19972",
        "inchikey": "HSQXIUDISYBBAW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Decaketide tricyclic intermediate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.09;1:17:8.40;1:18:7.69;1:21:3.60;1:23:9.78;1:28:10.36",
        "pkb": "1:16:-6.24;1:17:-6.23;1:18:-5.39;1:27:-7.43;1:28:-6.09",
        "smiles": "CC(=O)CC(=O)c1c(CC(=O)[O-])cc2cc3cc(O)cc(O)c3c(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3A-Deolivosylpremithramycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 3A-Deolivosylpremithramycin B; 3A-deolivosylpremithramycin B",
            "KEGG: C18710",
            "MetaCyc: CPD-14351"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -575.88,
        "deltagerr": 7.16,
        "formula": "C47H61O21",
        "id": "cpd19973",
        "inchikey": "UAMBJRMXUKZHCK-PRUFDSPOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 962.0,
        "name": "3A-Deolivosylpremithramycin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:9.23;1:23:7.82;1:27:2.35;1:39:12.55;1:40:14.74;1:50:13.74;1:59:12.98;1:68:13.33",
        "pkb": "1:22:-6.28;1:23:-5.80;1:27:-8.33;1:39:-3.64;1:40:-3.32;1:50:-3.58;1:59:-3.58;1:68:-3.58",
        "smiles": "CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mithramycin DK",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-keto-mithramycin; Mithramycin DK; mithramycin DK",
            "KEGG: C18711",
            "MetaCyc: CPD-14355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.18,
        "deltagerr": 5.14,
        "formula": "C52H74O24",
        "id": "cpd19974",
        "inchikey": "GXBYLUZTDNFHPE-HBTOKZPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1082.0,
        "name": "Mithramycin DK",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:9.10;1:21:7.83;1:31:12.57;1:42:13.78;1:51:13.35;1:60:13.00;1:70:9.78;1:76:10.97",
        "pkb": "1:20:-6.28;1:21:-5.79;1:31:-3.64;1:42:-3.58;1:51:-3.58;1:60:-3.58;1:76:-4.30",
        "smiles": "CO[C@H](C(=O)[C@@H](O)C(C)=O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Copper hydroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper hydroxide",
            "KEGG: C18712"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H4CuO2",
        "id": "cpd19975",
        "inchikey": "JJLJMEJHUUYSSY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Copper hydroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:15.70;3:1:15.70",
        "pkb": "2:1:-1.80;3:1:-1.80",
        "smiles": "O.O.[Cu+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Copper sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper sulfate; Copper(II) sulfate; copper sulfate; cupric sulfate",
            "AraCyc: CUSO4",
            "CornCyc: CUSO4",
            "EcoCyc: CUSO4",
            "KEGG: C18713",
            "MetaCyc: CUSO4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "CuO4S",
        "id": "cpd19976",
        "inchikey": "ARUVKPQLZAKDPS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Copper sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-3.03;1:5:1.90;2:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[Cu+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cuprous oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper (I) oxide; Cuprous oxide",
            "KEGG: C18714"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2Cu2O",
        "id": "cpd19977",
        "inchikey": "CADAWHGNDIDIBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cuprous oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.70;2:1:3.09;3:1:3.09",
        "pkb": "1:1:-1.80",
        "smiles": "O.[Cu+].[Cu+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Cypermethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Alphamethrin; alpha-Cypermethrin",
            "KEGG: C18715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.39,
        "deltagerr": 5.56,
        "formula": "C22H19Cl2NO3",
        "id": "cpd19978",
        "inchikey": "KAATUXNTWXVJKI-WSTZPKSXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "alpha-Cypermethrin",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.65",
        "pkb": "1:19:-3.69;1:23:-7.14",
        "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclofop",
        "abstract_compound": null,
        "aliases": [
            "Name: Diclofop",
            "KEGG: C18716"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -5.42,
        "deltagerr": 1.85,
        "formula": "C15H11Cl2O4",
        "id": "cpd19979",
        "inchikey": "OOLBCHYXZDXLDS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Diclofop",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:2.92",
        "pkb": "1:13:-4.94;1:19:-3.69",
        "smiles": "CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difenzoquat",
        "abstract_compound": null,
        "aliases": [
            "Name: Difenzoquat",
            "KEGG: C18717"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 121.41,
        "deltagerr": 2.0,
        "formula": "C17H17N2",
        "id": "cpd19980",
        "inchikey": "LBGPXIPGGRQBJW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "Difenzoquat",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethachlor",
            "KEGG: C18718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.29,
        "deltagerr": 1.94,
        "formula": "C13H18ClNO2",
        "id": "cpd19981",
        "inchikey": "SCCDDNKJYDZXMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Dimethachlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.77",
        "pkb": "1:12:-6.14;1:14:-4.11",
        "smiles": "COCCN(C(=O)CCl)c1c(C)cccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethipin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydro-5,6-dimethyl-1,4-dithiine 1,1,4,4-tetraoxide; Dimethipin",
            "KEGG: C18719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O4S2",
        "id": "cpd19982",
        "inchikey": "PHVNLLCAQHGNKU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Dimethipin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(C)S(=O)(=O)CCS1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diniconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Diniconazole",
            "KEGG: C18720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.72,
        "deltagerr": 2.13,
        "formula": "C15H17Cl2N3O",
        "id": "cpd19983",
        "inchikey": "FBOUIAKEJMZPQG-AWNIVKPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Diniconazole",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.66",
        "pkb": "1:2:1.58;1:5:-7.86;1:11:-3.38",
        "smiles": "CC(C)(C)C(O)/C(=C\\c1ccc(Cl)cc1Cl)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinobuton",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinobuton",
            "KEGG: C18721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18N2O7",
        "id": "cpd19984",
        "inchikey": "HDWLUGYOLUHEMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Dinobuton",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.33",
        "pkb": "1:13:-6.03;1:23:-9.33",
        "smiles": "CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diphenamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Diphenamid",
            "KEGG: C18722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 201.52,
        "deltagerr": 1.96,
        "formula": "C16H17NO",
        "id": "cpd19985",
        "inchikey": "QAHFOPIILNICLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Diphenamid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-3.13",
        "smiles": "CN(C)C(=O)C(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dodine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecylguanidine acetate; Dodine",
            "KEGG: C18723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 321.15,
        "deltagerr": 1.64,
        "formula": "C15H33N3O2",
        "id": "cpd19986",
        "inchikey": "YIKWKLYQRFRGPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dodine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:4.54",
        "pkb": "1:12:-0.52;1:15:12.27",
        "smiles": "CC(=O)[O-].CCCCCCCCCCCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Endothal-disodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Endothal-disodium",
            "KEGG: C18724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8Na2O5",
        "id": "cpd19987",
        "inchikey": "XRHVZWWRFMCBAZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Endothal-disodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.50;1:12:5.55;2:1:3.09;3:1:3.09",
        "pkb": "1:7:-4.18",
        "smiles": "O=C([O-])C1C2CCC(O2)C1C(=O)[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethion",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethion",
            "KEGG: C18725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H22O4P2S4",
        "id": "cpd19988",
        "inchikey": "RIZMRRKBZQXFOY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Ethion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenpropidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenpropidin",
            "KEGG: C18726"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 363.86,
        "deltagerr": 2.76,
        "formula": "C19H32N",
        "id": "cpd19989",
        "inchikey": "MGNFYQILYYYUBS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Fenpropidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:10.08",
        "smiles": "CC(Cc1ccc(C(C)(C)C)cc1)C[NH+]1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenazaquin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenazaquin",
            "KEGG: C18727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 277.1,
        "deltagerr": 2.0,
        "formula": "C20H22N2O",
        "id": "cpd19990",
        "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Fenazaquin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:2.85;1:6:-3.00",
        "smiles": "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fentin acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Fentin acetate",
            "KEGG: C18728"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H18O2Sn",
        "id": "cpd19991",
        "inchikey": "WDQNIWFZKXZFAY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Fentin acetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-6.66",
        "smiles": "CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fentin hydroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Fentin; Fentin hydroxide",
            "KEGG: C18729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H16OSn",
        "id": "cpd19992",
        "inchikey": "BFWMWWXRWVJXSE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Fentin hydroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:8.49",
        "pkb": "1:5:-5.65",
        "smiles": "O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluchloralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluchloralin",
            "KEGG: C18730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13ClF3N3O4",
        "id": "cpd19993",
        "inchikey": "MNFMIVVPXOGUMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "Fluchloralin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-7.14",
        "smiles": "CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flufenacet",
        "abstract_compound": null,
        "aliases": [
            "Name: Flufenacet",
            "KEGG: C18731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13F4N3O2S",
        "id": "cpd19994",
        "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "Flufenacet",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.58",
        "pkb": "1:1:-2.97;1:10:-7.95;1:14:-7.31",
        "smiles": "CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoroglycofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoroglycofen",
            "KEGG: C18732"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8ClF3NO7",
        "id": "cpd19995",
        "inchikey": "DHAHEVIQIYRFRG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.0,
        "name": "Fluoroglycofen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:2.22",
        "pkb": "1:12:-3.75;1:24:-7.12",
        "smiles": "O=C([O-])COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flusilazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Flusilazole",
            "KEGG: C18733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15F2N3Si",
        "id": "cpd19996",
        "inchikey": "FQKUGOMFVDPBIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Flusilazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:2.32;1:21:-6.85",
        "smiles": "C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flutriafol",
        "abstract_compound": null,
        "aliases": [
            "Name: Flutriafol",
            "KEGG: C18734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.11,
        "deltagerr": 3.39,
        "formula": "C16H13F2N3O",
        "id": "cpd19997",
        "inchikey": "JWUCHKBSVLQQCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "Flutriafol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.55",
        "pkb": "1:17:-3.87;1:18:-7.40;1:20:1.99",
        "smiles": "OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluxofenim",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluxofenim",
            "KEGG: C18735"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11ClF3NO3",
        "id": "cpd19998",
        "inchikey": "UKSLKNUCVPZQCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Fluxofenim",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-0.46;1:17:-4.15;1:20:-5.07",
        "smiles": "FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fomesafen",
        "abstract_compound": null,
        "aliases": [
            "Name: Fomesafen",
            "KEGG: C18736"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H9ClF3N2O6S",
        "id": "cpd19999",
        "inchikey": "BGZZWXTVIYUUEY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "Fomesafen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:3.93",
        "pkb": "1:11:-3.75",
        "smiles": "CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fuberidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Fuberidazole",
            "KEGG: C18737"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.89,
        "deltagerr": 2.23,
        "formula": "C11H8N2O",
        "id": "cpd20000",
        "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Fuberidazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:10.11",
        "pkb": "1:7:3.93;1:14:-3.96",
        "smiles": "c1coc(-c2nc3ccccc3[nH]2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enilconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Enilconazole; Imazalil",
            "KEGG: C18739"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.39,
        "formula": "C14H14Cl2N2O",
        "id": "cpd20001",
        "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Enilconazole",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.32;1:17:6.48",
        "smiles": "C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ioxynil octanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ioxynil octanoate",
            "KEGG: C18740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.13,
        "deltagerr": 5.72,
        "formula": "C15H17I2NO2",
        "id": "cpd20002",
        "inchikey": "QBEXFUOWUYCXNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.0,
        "name": "Ioxynil octanoate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-7.19",
        "smiles": "CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MCPA-thioethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: MCPA-thioethyl",
            "KEGG: C18741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.76,
        "deltagerr": 1.35,
        "formula": "C11H13ClO2S",
        "id": "cpd20003",
        "inchikey": "AZFKQCNGMSSWDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "MCPA-thioethyl",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.87;1:13:-6.43",
        "smiles": "CCSC(=O)COc1ccc(Cl)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mecoprop",
        "abstract_compound": null,
        "aliases": [
            "Name: Mecoprop",
            "KEGG: C18742"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 0.51,
        "deltagerr": 0.99,
        "formula": "C10H10ClO3",
        "id": "cpd20004",
        "inchikey": "WNTGYJSOUMFZEP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 214.0,
        "name": "Mecoprop",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:3.47",
        "pkb": "1:12:-4.90",
        "smiles": "Cc1cc(Cl)ccc1OC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mefluidide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mefluidide",
            "KEGG: C18743"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12F3N2O3S",
        "id": "cpd20005",
        "inchikey": "RXHRQEINDBBYKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Mefluidide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.58;1:13:4.34",
        "pkb": "1:10:-4.08",
        "smiles": "CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Metaldehyde",
            "KEGG: C18744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.65,
        "deltagerr": 5.11,
        "formula": "C8H16O4",
        "id": "cpd20006",
        "inchikey": "GKKDCARASOJPNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "Metaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-3.91;1:4:-4.49;1:6:-5.06;1:8:-5.65",
        "smiles": "CC1OC(C)OC(C)OC(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methacrifos",
        "abstract_compound": null,
        "aliases": [
            "Name: Methacrifos",
            "KEGG: C18745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13O5PS",
        "id": "cpd20007",
        "inchikey": "NTAHCMPOMKHKEU-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 240.0,
        "name": "Methacrifos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-6.94",
        "smiles": "COC(=O)/C(C)=C/OP(=S)(OC)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methasulfocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Methasulfocarb",
            "KEGG: C18746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11NO4S2",
        "id": "cpd20008",
        "inchikey": "IXJOSTZEBSTPAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Methasulfocarb",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.95",
        "pkb": "",
        "smiles": "CNC(=O)Sc1ccc(OS(C)(=O)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metolcarb",
        "abstract_compound": null,
        "aliases": [
            "Name: MTMC; Metolcarb; Tsumacide",
            "KEGG: C18747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.78,
        "deltagerr": 1.15,
        "formula": "C9H11NO2",
        "id": "cpd20009",
        "inchikey": "VOEYXMAFNDNNED-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "Metolcarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1cccc(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nabam",
        "abstract_compound": null,
        "aliases": [
            "Name: Nabam",
            "KEGG: C18748"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2Na2S4",
        "id": "cpd20010",
        "inchikey": "UQJQVUOTMVCFHX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nabam",
        "notes": [
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        ],
        "pka": "1:2:15.43;1:5:16.04;1:7:1.74;1:9:2.34;2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "S=C([S-])NCCNC(=S)[S-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naled",
        "abstract_compound": null,
        "aliases": [
            "Name: Naled",
            "KEGG: C18749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7Br2Cl2O4P",
        "id": "cpd20011",
        "inchikey": "BUYMVQAILCEWRR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Naled",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-9.08",
        "smiles": "COP(=O)(OC)OC(Br)C(Cl)(Cl)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Napthyloxyacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Napthyloxyacetic acid",
            "KEGG: C18750"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 13.1,
        "deltagerr": 1.66,
        "formula": "C12H9O3",
        "id": "cpd20012",
        "inchikey": "RZCJYMOBWVJQGV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "2-Napthyloxyacetic acid",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:14:4.00",
        "pkb": "1:11:-4.89",
        "smiles": "O=C([O-])COc1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrapyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-6-(trichloromethyl)pyridine; Dowco-163; N-serve; N-serve nitrogen stabilizer; Nitrapyrin; alpha,alpha,alpha,6-tetrachloro-2-picoline; nitrapyrin",
            "KEGG: C18751",
            "MetaCyc: NITRAPYRIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.47,
        "deltagerr": 0.87,
        "formula": "C6H3Cl4N",
        "id": "cpd20013",
        "inchikey": "DCUJJWWUNKIJPH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 229.0,
        "name": "Nitrapyrin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-0.98",
        "smiles": "Clc1cccc(C(Cl)(Cl)Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octhilinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Octhilinone",
            "KEGG: C18752"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.37,
        "formula": "C11H19NOS",
        "id": "cpd20014",
        "inchikey": "JPMIIZHYYWMHDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Octhilinone",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:6:-5.48",
        "smiles": "CCCCCCCCn1sccc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxadixyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxadixyl",
            "KEGG: C18753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.03,
        "deltagerr": 2.1,
        "formula": "C14H18N2O4",
        "id": "cpd20015",
        "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 278.0,
        "name": "Oxadixyl",
        "notes": [
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        ],
        "pka": "1:9:14.39",
        "pkb": "1:10:-4.16",
        "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Captafol",
        "abstract_compound": null,
        "aliases": [
            "Name: Captafol",
            "KEGG: C18754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.55,
        "deltagerr": 2.54,
        "formula": "C10H9Cl4NO2S",
        "id": "cpd20016",
        "inchikey": "JHRWWRDRBPCWTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Captafol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.89",
        "pkb": "",
        "smiles": "O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pebulate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pebulate",
            "KEGG: C18755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 191.9,
        "deltagerr": 2.0,
        "formula": "C10H21NOS",
        "id": "cpd20017",
        "inchikey": "SGEJQUSYQTVSIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "Pebulate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCN(CC)C(=O)SCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosmet",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosmet",
            "KEGG: C18756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12NO4PS2",
        "id": "cpd20018",
        "inchikey": "LMNZTLDVJIUSHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Phosmet",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:10:-7.11",
        "smiles": "COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phoxim",
        "abstract_compound": null,
        "aliases": [
            "Name: Phoxim",
            "KEGG: C18757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N2O3PS",
        "id": "cpd20019",
        "inchikey": "ATROHALUCMTWTB-WYMLVPIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Phoxim",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-0.62",
        "smiles": "CCOP(=S)(OCC)O/N=C(\\C#N)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperophos",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperophos",
            "KEGG: C18758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H28NO3PS2",
        "id": "cpd20020",
        "inchikey": "UNLYSVIDNRIVFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "Piperophos",
        "notes": [
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        ],
        "pka": "1:9:17.56",
        "pkb": "1:11:-3.50",
        "smiles": "CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-N-isopropylacetanilide; Propachlor; propachlor",
            "KEGG: C18759",
            "MetaCyc: CPD-9378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.57,
        "deltagerr": 1.66,
        "formula": "C11H14ClNO",
        "id": "cpd20021",
        "inchikey": "MFOUDYKPLGXPGO-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "name": "Propachlor",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.77",
        "pkb": "1:14:-6.45",
        "smiles": "CC(C)N(C(=O)CCl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prosulfocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Prosulfocarb",
            "KEGG: C18760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.64,
        "deltagerr": 2.1,
        "formula": "C14H21NOS",
        "id": "cpd20022",
        "inchikey": "NQLVQOSNDJXLKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Prosulfocarb",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCN(CCC)C(=O)SCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazophos",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrazophos",
            "KEGG: C18761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20N3O5PS",
        "id": "cpd20023",
        "inchikey": "JOOMJVFZQRQWKR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Pyrazophos",
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        "pka": "",
        "pkb": "1:3:-5.56;1:9:-0.58;1:12:-7.90",
        "smiles": "CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridafenthion",
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        "aliases": [
            "Name: Pyridafenthion; Pyridaphenthion",
            "KEGG: C18762"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17N2O4PS",
        "id": "cpd20024",
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        "name": "Pyridafenthion",
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        "pka": "",
        "pkb": "1:5:-7.71",
        "smiles": "CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quizalofop",
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        "aliases": [
            "Name: Quizalofop",
            "KEGG: C18763"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 2.16,
        "formula": "C17H12ClN2O4",
        "id": "cpd20025",
        "inchikey": "ABOOPXYCKNFDNJ-UHFFFAOYSA-M",
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        "name": "Quizalofop",
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        "pka": "1:22:2.79",
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        "smiles": "CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quizalofop-P-tefuryl",
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        "aliases": [
            "Name: Quizalofop-P-tefuryl",
            "KEGG: C18764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.5,
        "deltagerr": 2.43,
        "formula": "C22H21ClN2O5",
        "id": "cpd20026",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "Quizalofop-P-tefuryl",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:0.06;1:6:-5.73;1:19:-4.90;1:24:-7.48;1:27:-4.08",
        "smiles": "CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC1CCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium chlorate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium chlorate",
            "KEGG: C18765"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -0.8,
        "deltagerr": 0.5,
        "formula": "ClNaO3",
        "id": "cpd20027",
        "inchikey": "GQMRMFTXVUMSAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium chlorate",
        "notes": [
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        "pka": "1:2:4.62;2:1:3.09",
        "pkb": "",
        "smiles": "[Na+].[O-][Cl+2]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfluramid",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfluramid",
            "KEGG: C18766"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H5F17NO2S",
        "id": "cpd20028",
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        "name": "Sulfluramid",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,6-TBA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,6-TBA; 2,3,6-Trichlorobenzoic acid",
            "KEGG: C18767"
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        "deltagerr": 0.41,
        "formula": "C7H2Cl3O2",
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        "name": "2,3,6-TBA",
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            "EQU"
        ],
        "pka": "1:11:1.90",
        "pkb": "",
        "smiles": "O=C([O-])c1c(Cl)ccc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbumeton",
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            "KEGG: C18768"
        ],
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        "deltagerr": 2.42,
        "formula": "C10H19N5O",
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        "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "Terbumeton",
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        "pka": "1:9:15.71;1:12:14.13",
        "pkb": "1:2:5.97;1:4:-6.94;1:6:-0.66;1:9:-8.47;1:12:-9.48",
        "smiles": "CCNc1nc(NC(C)(C)C)nc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tralkoxydim",
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        "aliases": [
            "Name: Tralkoxydim",
            "KEGG: C18769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.89,
        "deltagerr": 3.82,
        "formula": "C20H27NO3",
        "id": "cpd20031",
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        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Tralkoxydim",
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        "pka": "1:17:5.53",
        "pkb": "1:17:-6.94;1:21:2.20",
        "smiles": "CCO/[NH+]=C(\\CC)C1=C([O-])CC(c2c(C)cc(C)cc2C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triazamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Triazamate",
            "KEGG: C18770"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.33,
        "formula": "C13H22N4O3S",
        "id": "cpd20032",
        "inchikey": "NKNFWVNSBIXGLL-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 314.0,
        "name": "Triazamate",
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        "pka": "",
        "pkb": "1:1:-2.84;1:19:-7.83;1:21:-7.08",
        "smiles": "CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XMC",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Xylyl methylcarbamate; Cosban; XMC",
            "KEGG: C18771"
        ],
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        "comprised_of": null,
        "deltag": -54.41,
        "deltagerr": 1.32,
        "formula": "C10H13NO2",
        "id": "cpd20033",
        "inchikey": "CVQODEWAPZVVBU-UHFFFAOYSA-N",
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        "linked_compound": null,
        "mass": 179.0,
        "name": "XMC",
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        ],
        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1cc(C)cc(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alloxydim",
        "abstract_compound": null,
        "aliases": [
            "Name: Alloxydim",
            "KEGG: C18772"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.94,
        "deltagerr": 3.42,
        "formula": "C17H25NO5",
        "id": "cpd20034",
        "inchikey": "MSNWHIVXIUIVPC-WOJGMQOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Alloxydim",
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        "pka": "1:2:11.62",
        "pkb": "1:7:-8.08;1:17:2.52;1:21:-9.14;1:22:-7.04",
        "smiles": "C=CCO/N=C(\\CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ammonium sulfamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonium sulfamate",
            "KEGG: C18773"
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        "comprised_of": null,
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        "deltagerr": 0.81,
        "formula": "H6N2O3S",
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        "mass": 10000000.0,
        "name": "Ammonium sulfamate",
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        "pkb": "2:1:8.86",
        "smiles": "NS(=O)(=O)[O-].[NH4+]",
        "source": "Primary Database"
    },
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        "abbreviation": "Ancymidol",
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            "Name: A-rest solution; Ancymidol; ancymidol; ancymidole; cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol; reducymol",
            "KEGG: C18774",
            "MetaCyc: CPD-4022",
            "PlantCyc: CPD-4022",
            "SoyCyc: CPD-4022"
        ],
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        "deltagerr": 1.39,
        "formula": "C15H16N2O2",
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        "inchikey": "HUTDUHSNJYTCAR-UHFFFAOYSA-N",
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        "pkb": "1:1:1.08;1:3:-3.87;1:14:-4.88;1:17:-3.75",
        "smiles": "COc1ccc(C(O)(c2cncnc2)C2CC2)cc1",
        "source": "Primary Database"
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        "abbreviation": "Benazolin",
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            "KEGG: C18775"
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        "comprised_of": null,
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        "deltagerr": 1.74,
        "formula": "C9H5ClNO3S",
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        "name": "Benazolin",
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        "smiles": "O=C([O-])Cn1c(=O)sc2cccc(Cl)c21",
        "source": "Primary Database"
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    {
        "abbreviation": "Bupirimate",
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            "Name: Bupirimate",
            "KEGG: C18776"
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        "charge": 0,
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        "name": "Bupirimate",
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        "pkb": "1:4:-4.00;1:6:3.32;1:7:-7.01;1:15:-5.91",
        "smiles": "CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C",
        "source": "Primary Database"
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        "abbreviation": "Chlorimuron",
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            "KEGG: C18777"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9ClN4O6S",
        "id": "cpd20039",
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        "mass": 386.0,
        "name": "Chlorimuron",
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        "pka": "1:10:14.20;1:12:3.53;1:21:2.15",
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        "smiles": "COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)[O-])n1",
        "source": "Primary Database"
    },
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        "abbreviation": "8-D-Olivosyl-landomycin",
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        "aliases": [
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            "KEGG: C18778"
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        "name": "8-D-Olivosyl-landomycin",
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        "pka": "1:17:14.15;1:22:8.22;1:32:14.96;1:33:13.11;1:34:8.84",
        "pkb": "1:15:-5.37;1:16:-7.88;1:17:-3.16;1:22:-6.51;1:26:-4.27;1:32:-3.25;1:33:-3.58;1:34:-5.58",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Clopyralid",
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            "Name: 3,6-Dichloro-2-pyridinecarboxylic acid; Clopyralid",
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        "deltagerr": 0.56,
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        "inchikey": "HUBANNPOLNYSAD-UHFFFAOYSA-M",
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        "name": "Clopyralid",
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        "pka": "1:9:0.17",
        "pkb": "1:6:3.48",
        "smiles": "O=C([O-])c1nc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
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        "abbreviation": "Cycloate",
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            "Name: Cycloate",
            "KEGG: C18780"
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        "deltagerr": 2.79,
        "formula": "C11H21NOS",
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        "name": "Cycloate",
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            "EQU"
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        "pkb": "",
        "smiles": "CCSC(=O)N(CC)C1CCCCC1",
        "source": "Primary Database"
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        "abbreviation": "Diafenthiuron",
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        "aliases": [
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            "KEGG: C18781"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H32N2OS",
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        "mass": 384.0,
        "name": "Diafenthiuron",
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        "pka": "1:14:17.76;1:16:13.31",
        "pkb": "1:7:-3.69",
        "smiles": "CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Dichlormid",
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        "aliases": [
            "Name: Dichlormid",
            "KEGG: C18782"
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        "comprised_of": null,
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        "deltagerr": 1.85,
        "formula": "C8H11Cl2NO",
        "id": "cpd20044",
        "inchikey": "YRMLFORXOOIJDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Dichlormid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.67",
        "pkb": "1:9:-9.37",
        "smiles": "C=CCN(CC=C)C(=O)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimefuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimefuron",
            "KEGG: C18783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.3,
        "deltagerr": 2.4,
        "formula": "C15H19ClN4O3",
        "id": "cpd20045",
        "inchikey": "DHWRNDJOGMTCPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Dimefuron",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.90",
        "pkb": "1:4:-8.21;1:19:-3.31",
        "smiles": "CN(C)C(=O)Nc1ccc(-n2nc(C(C)(C)C)oc2=O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethirimol",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethirimol",
            "KEGG: C18784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.35,
        "deltagerr": 2.26,
        "formula": "C11H19N3O",
        "id": "cpd20046",
        "inchikey": "CJHXCRMKMMBYJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "Dimethirimol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.76",
        "pkb": "1:4:-4.39;1:6:2.02;1:7:-5.74",
        "smiles": "CCCCc1c(C)nc(N(C)C)nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinitramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinitramine",
            "KEGG: C18785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13F3N4O4",
        "id": "cpd20047",
        "inchikey": "OFDYMSKSGFSLLM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "Dinitramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.75",
        "pkb": "1:11:-1.47;1:15:-5.42",
        "smiles": "CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dodemorph",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodemorph",
            "KEGG: C18786"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 361.27,
        "deltagerr": 4.04,
        "formula": "C18H36NO",
        "id": "cpd20048",
        "inchikey": "JMXKCYUTURMERF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Dodemorph",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:8.98;1:16:-8.36",
        "smiles": "CC1C[NH+](C2CCCCCCCCCCC2)CC(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenpropimorph",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenpropimorph; fenpropimorph",
            "KEGG: C18787",
            "MetaCyc: CPD-9543"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.7,
        "deltagerr": 1.71,
        "formula": "C20H34NO",
        "id": "cpd20049",
        "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Fenpropimorph",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:8.49;1:13:-8.37",
        "smiles": "CC(Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@H](C)O[C@H](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flamprop-M",
        "abstract_compound": null,
        "aliases": [
            "Name: Flamprop-M",
            "KEGG: C18788"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 24.94,
        "deltagerr": 1.82,
        "formula": "C16H12ClFNO3",
        "id": "cpd20050",
        "inchikey": "YQVMVCCFZCMYQB-SNVBAGLBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Flamprop-M",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.55",
        "pkb": "1:15:-3.16",
        "smiles": "C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosamine",
            "KEGG: C18789"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -250.69,
        "deltagerr": 0.55,
        "formula": "C3H7NO4P",
        "id": "cpd20051",
        "inchikey": "UCHDFLNGIZUADY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "Fosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.25;1:9:15.63",
        "pkb": "1:8:-6.55",
        "smiles": "CCOP(=O)([O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tau-Fluvalinate",
        "abstract_compound": null,
        "aliases": [
            "Name: tau-Fluvalinate",
            "KEGG: C18790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H22ClF3N2O3",
        "id": "cpd20052",
        "inchikey": "INISTDXBRIBGOC-XMMISQBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "tau-Fluvalinate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.99;1:15:10.64",
        "pkb": "1:11:0.58;1:17:-7.32;1:29:-3.69",
        "smiles": "CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halofenozide",
        "abstract_compound": null,
        "aliases": [
            "Name: Halofenozide",
            "KEGG: C18791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 183.99,
        "deltagerr": 2.26,
        "formula": "C18H19ClN2O2",
        "id": "cpd20053",
        "inchikey": "CNKHSLKYRMDDNQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Halofenozide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.67",
        "pkb": "1:13:-3.58",
        "smiles": "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyldymron",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyldymron",
            "KEGG: C18792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.73,
        "deltagerr": 2.63,
        "formula": "C17H20N2O",
        "id": "cpd20054",
        "inchikey": "FMINYZXVCTYSNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Methyldymron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.35",
        "pkb": "1:14:-2.79",
        "smiles": "CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metobromuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Metobromuron",
            "KEGG: C18793"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.5,
        "deltagerr": 2.34,
        "formula": "C9H11BrN2O2",
        "id": "cpd20055",
        "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Metobromuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.10",
        "pkb": "1:11:-4.68",
        "smiles": "CON(C)C(=O)Nc1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monolinuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Monolinuron",
            "KEGG: C18794"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.83,
        "deltagerr": 2.18,
        "formula": "C9H11ClN2O2",
        "id": "cpd20056",
        "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Monolinuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.12",
        "pkb": "1:13:-4.68",
        "smiles": "CON(C)C(=O)Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MGK 264",
        "abstract_compound": null,
        "aliases": [
            "Name: MGK 264; N-Octylbicycloheptene dicarboximide",
            "KEGG: C18795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H25NO2",
        "id": "cpd20057",
        "inchikey": "WLLGXSLBOPFWQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "MGK 264",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.43",
        "pkb": "1:10:-5.32",
        "smiles": "CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-Hydroxy-2-methylbutanenitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-Hydroxy-2-methylbutanenitrile; (2R)-2-hydroxy-2-methylbutanenitrile; 2-Hydroxy-2-methylbutanenitrile",
            "AraCyc: CPD-12699",
            "CornCyc: CPD-12699",
            "KEGG: C18796",
            "MaizeCyc: CPD-12699",
            "MetaCyc: CPD-12699"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.56,
        "deltagerr": 4.94,
        "formula": "C5H9NO",
        "id": "cpd20058",
        "inchikey": "VMEHOTODTPXCKT-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.0,
        "name": "(2R)-2-Hydroxy-2-methylbutanenitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.48",
        "pkb": "1:4:-3.90",
        "smiles": "CC[C@@](C)(O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Hydroxynitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Cyanohydrin; (S)-Hydroxynitrile",
            "KEGG: C18797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HNOR2",
        "id": "cpd20059",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(S)-Hydroxynitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.72",
        "pkb": "1:5:-2.48",
        "smiles": "[1*][C@]([2*])(O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-Methylene-H4SPT",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-Methylene-H4SPT; 5,10-Methylene-tetrahydrosarcinapterin; 5,10-methylene-H4SPT; 5,10-methylene-tetrahydrosarcinapterin; Methylene-tetrahydrosarcinapterin; methylene-H4SPT; methylene-tetrahydrosarcinapterin",
            "KEGG: C18798",
            "MetaCyc: CPD-10"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -632.7,
        "deltagerr": 3.63,
        "formula": "C36H48N7O19P",
        "id": "cpd20060",
        "inchikey": "AXTQDQLSPVRFFQ-YDYIGBEGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 917.0,
        "name": "5,10-Methylene-H4SPT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:7.81;1:38:12.15;1:40:13.93;1:44:1.78;1:50:3.87;1:53:12.83;1:58:4.41;1:61:3.24",
        "pkb": "1:38:-3.95;1:40:-3.68",
        "smiles": "CC1[C@H]2[C@H](C)Nc3nc(N)[nH]c(=O)c3N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyl-H4SPT",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyl-H4SPT; 5-Methyl-tetrahydrosarcinapterin; 5-Methyltetrahydrosarcinapterin; 5-methyl-H4SPT; 5-methyl-tetrahydrosarcinapterin; N5-Methyl-tetrahydrosarcinapterin",
            "KEGG: C18799",
            "MetaCyc: CPD-9"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -638.95,
        "deltagerr": 3.52,
        "formula": "C36H50N7O19P",
        "id": "cpd20061",
        "inchikey": "DVZXLRSUEMKBID-XVKAKHOPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 919.0,
        "name": "5-Methyl-H4SPT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.81;1:36:12.21;1:42:1.78;1:48:3.77;1:51:12.89;1:57:3.21;1:60:4.19",
        "pkb": "1:15:4.66;1:36:-3.95",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C)[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ofurace",
        "abstract_compound": null,
        "aliases": [
            "Name: Ofurace",
            "KEGG: C18800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.45,
        "deltagerr": 2.1,
        "formula": "C14H16ClNO3",
        "id": "cpd20062",
        "inchikey": "OWDLFBLNMPCXSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Ofurace",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.69",
        "pkb": "1:18:-7.41;1:19:-5.93",
        "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Penconazole",
            "KEGG: C18801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.58,
        "deltagerr": 2.01,
        "formula": "C13H15Cl2N3",
        "id": "cpd20063",
        "inchikey": "WKBPZYKAUNRMKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Penconazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:2.06;1:5:-7.28",
        "smiles": "CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridate",
            "KEGG: C18803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.03,
        "deltagerr": 2.19,
        "formula": "C19H23ClN2O2S",
        "id": "cpd20064",
        "inchikey": "JTZCTMAVMHRNTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Pyridate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:1.13;1:5:-8.71;1:14:-6.15",
        "smiles": "CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrifenox",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrifenox",
            "KEGG: C18804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.92,
        "deltagerr": 3.82,
        "formula": "C14H12Cl2N2O",
        "id": "cpd20065",
        "inchikey": "CKPCAYZTYMHQEX-JXAWBTAJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Pyrifenox",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:4.89;1:10:1.58",
        "smiles": "CO/N=C(/Cc1cccnc1)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrithiobac-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrithiobac sodium; Pyrithiobac-sodium",
            "KEGG: C18805"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.81,
        "deltagerr": 2.44,
        "formula": "C13H10ClN2NaO4S",
        "id": "cpd20066",
        "inchikey": "CNILNQMBAHKMFS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pyrithiobac-sodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.25;2:1:3.09",
        "pkb": "1:13:1.17;1:17:-4.47",
        "smiles": "COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinclorac",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinclorac",
            "KEGG: C18806"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.69,
        "deltagerr": 1.05,
        "formula": "C10H4Cl2NO2",
        "id": "cpd20067",
        "inchikey": "FFSSWMQPCJRCRV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 241.0,
        "name": "Quinclorac",
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            "GC",
            "EQ",
            "EQU"
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        "pka": "1:13:3.57",
        "pkb": "1:10:0.17",
        "smiles": "O=C([O-])c1c(Cl)ccc2cc(Cl)cnc12",
        "source": "Primary Database"
    },
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        "abbreviation": "Spirotetramat",
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        "aliases": [
            "Name: Spirotetramat",
            "KEGG: C18807"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.56,
        "deltagerr": 3.68,
        "formula": "C21H27NO5",
        "id": "cpd20068",
        "inchikey": "CLSVJBIHYWPGQY-GGYDESQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Spirotetramat",
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            "GC",
            "EQ"
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        "pka": "1:11:11.74",
        "pkb": "1:19:-4.12;1:20:-0.42;1:21:-8.53",
        "smiles": "CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TCA-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: TCA-sodium; Trichloroacetic acid sodium",
            "KEGG: C18808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.09,
        "deltagerr": 0.66,
        "formula": "C2Cl3NaO2",
        "id": "cpd20069",
        "inchikey": "SAQSTQBVENFSKT-UHFFFAOYSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TCA-sodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.72;2:1:3.09",
        "pkb": "",
        "smiles": "O=C([O-])C(Cl)(Cl)Cl.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Temefos",
        "abstract_compound": null,
        "aliases": [
            "Name: Temefos; Temephos",
            "KEGG: C18809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20O6P2S3",
        "id": "cpd20070",
        "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "Temefos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbuthylazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Terbuthylazine",
            "KEGG: C18810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.42,
        "deltagerr": 2.4,
        "formula": "C9H16ClN5",
        "id": "cpd20071",
        "inchikey": "FZXISNSWEXTPMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Terbuthylazine",
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        "pka": "1:8:15.76;1:11:14.17",
        "pkb": "1:2:-2.18;1:4:4.18;1:6:-8.16;1:8:-8.42;1:11:-9.44",
        "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbutryn",
        "abstract_compound": null,
        "aliases": [
            "Name: Terbutryn",
            "KEGG: C18811"
        ],
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        "comprised_of": null,
        "deltag": 66.12,
        "deltagerr": 2.38,
        "formula": "C10H20N5S",
        "id": "cpd20072",
        "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Terbutryn",
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        "pka": "1:9:15.94;1:12:14.31",
        "pkb": "1:2:6.72;1:4:-6.89;1:6:0.44;1:9:-8.21;1:12:-9.22",
        "smiles": "CCNc1nc(NC(C)(C)C)nc(SC)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thidiazuron",
        "abstract_compound": null,
        "aliases": [
            "Name: TDZ; Thidiazuron; thidiazuron",
            "CornCyc: THIDIAZURON",
            "KEGG: C18812",
            "MetaCyc: THIDIAZURON",
            "PlantCyc: THIDIAZURON"
        ],
        "charge": -1,
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        "deltagerr": 2.08,
        "formula": "C9H7N4OS",
        "id": "cpd20073",
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        "mass": 220.0,
        "name": "Thidiazuron",
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        "pkb": "1:1:-0.28;1:5:-7.47;1:10:-8.73",
        "smiles": "O=C([N-]c1cnns1)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tri-allate",
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        "aliases": [
            "Name: Tri-allate; Triallate",
            "KEGG: C18813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.07,
        "deltagerr": 2.06,
        "formula": "C10H16Cl3NOS",
        "id": "cpd20074",
        "inchikey": "MWBPRDONLNQCFV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Tri-allate",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trietazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Trietazine",
            "KEGG: C18814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.09,
        "deltagerr": 2.48,
        "formula": "C9H16ClN5",
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        "inchikey": "HFBWPRKWDIRYNX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Trietazine",
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            "EQ"
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        "pka": "1:8:15.03",
        "pkb": "1:2:-2.28;1:4:4.06;1:6:-8.26;1:8:-8.44",
        "smiles": "CCNc1nc(Cl)nc(N(CC)CC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triticonazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Triticonazole",
            "KEGG: C18815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.25,
        "deltagerr": 2.98,
        "formula": "C17H20ClN3O",
        "id": "cpd20076",
        "inchikey": "PPDBOQMNKNNODG-ZROIWOOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Triticonazole",
        "notes": [
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        "pka": "1:14:13.32",
        "pkb": "1:14:-3.54;1:19:-7.38;1:21:2.00",
        "smiles": "CC1(C)CC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cryolite",
        "abstract_compound": null,
        "aliases": [
            "Name: Aluminum sodium fluoride; Cryolite",
            "KEGG: C18816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "AlF6Na3",
        "id": "cpd20077",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cryolite",
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        "pkb": "",
        "smiles": "F[AlH3-3](F)(F)(F)(F)F.[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorotoluron",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorotoluron",
            "KEGG: C18817"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.17,
        "formula": "C10H13ClN2O",
        "id": "cpd20078",
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        "name": "Chlorotoluron",
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            "EQ",
            "EQU"
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        "pkb": "1:12:-3.16",
        "smiles": "Cc1ccc(NC(=O)N(C)C)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinosulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinosulfuron",
            "KEGG: C18818"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18N5O7S",
        "id": "cpd20079",
        "inchikey": "WMLPCIHUFDKWJU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.0,
        "name": "Cinosulfuron",
        "notes": [
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            "EQ"
        ],
        "pka": "1:13:3.43;1:15:13.38",
        "pkb": "1:7:-5.04;1:10:-4.06;1:17:-0.57;1:21:-6.72",
        "smiles": "COCCOc1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)nc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cloxyfonac-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Cloxyfonac-sodium",
            "KEGG: C18819"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 0.91,
        "formula": "C9H8ClNaO4",
        "id": "cpd20080",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cloxyfonac-sodium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.58;1:13:3.17;2:1:3.09",
        "pkb": "1:9:-2.99;1:10:-4.91",
        "smiles": "O=C([O-])COc1ccc(Cl)cc1CO.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichlofluanid",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichlofluanid",
            "KEGG: C18820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11Cl2FN2O2S2",
        "id": "cpd20081",
        "inchikey": "WURGXGVFSMYFCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 332.0,
        "name": "Dichlofluanid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-0.43",
        "smiles": "CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diclosulam",
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        "aliases": [
            "Name: Diclosulam",
            "KEGG: C18821"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H10Cl2FN5O3S",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "Diclosulam",
        "notes": [
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        "pka": "1:14:8.76",
        "pkb": "1:1:-9.98;1:7:-2.39;1:10:-5.90",
        "smiles": "CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Landomycin A",
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        "aliases": [
            "Name: Landomycin A; landomycin A",
            "KEGG: C18822",
            "MetaCyc: CPD-12946"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -539.63,
        "deltagerr": 8.88,
        "formula": "C55H74O22",
        "id": "cpd20083",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1086.0,
        "name": "Landomycin A",
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        "pka": "1:17:14.30;1:22:8.84;1:32:13.65;1:42:12.80;1:43:8.22;1:59:13.97;1:69:13.26;1:77:14.72",
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        "smiles": "Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O[C@H]8CC[C@H](O)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Landomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Landomycin B",
            "KEGG: C18823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -497.06,
        "deltagerr": 7.75,
        "formula": "C49H64O20",
        "id": "cpd20084",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.0,
        "name": "Landomycin B",
        "notes": [
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        "pka": "1:17:15.04;1:22:8.84;1:32:13.70;1:42:12.79;1:43:8.22;1:59:14.06;1:68:14.46;1:69:13.28",
        "pkb": "1:17:-3.16;1:22:-6.51;1:32:-3.26;1:42:-3.58;1:43:-5.58;1:59:-3.26;1:68:-3.25;1:69:-3.58",
        "smiles": "Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Landomycin J",
        "abstract_compound": null,
        "aliases": [
            "Name: Landomycin J",
            "KEGG: C18824"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -414.65,
        "deltagerr": 6.58,
        "formula": "C43H54O17",
        "id": "cpd20085",
        "inchikey": "JWAZCKHSPQPXAH-PUUBMBOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 842.0,
        "name": "Landomycin J",
        "notes": [
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        "pka": "1:17:14.35;1:22:8.22;1:32:13.86;1:42:12.82;1:43:8.84;1:59:15.00;1:60:13.34",
        "pkb": "1:17:-3.16;1:22:-6.51;1:32:-3.26;1:42:-3.58;1:43:-5.58;1:45:-4.36;1:59:-3.25;1:60:-3.58",
        "smiles": "Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dikegulac",
        "abstract_compound": null,
        "aliases": [
            "Name: Dikegulac; Diprogulic acid",
            "KEGG: C18825"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -259.27,
        "deltagerr": 6.0,
        "formula": "C12H17O7",
        "id": "cpd20086",
        "inchikey": "FWCBATIDXGJRMF-FLNNQWSLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Dikegulac",
        "notes": [
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            "EQ"
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        "pka": "1:15:3.05",
        "pkb": "1:5:-4.64;1:6:-5.07;1:8:-4.22;1:9:-5.60;1:11:-3.74",
        "smiles": "CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dithiopyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Dithiopyr",
            "KEGG: C18826"
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        "charge": 0,
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        "deltagerr": 10000000.0,
        "formula": "C15H16F5NO2S2",
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        "smiles": "CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethalfluralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethalfluralin",
            "KEGG: C18827"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Ethalfluralin",
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        ],
        "pka": "",
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        "smiles": "C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethirimol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethirimol",
            "KEGG: C18828"
        ],
        "charge": 0,
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        "pkb": "1:4:5.17;1:6:-9.17;1:9:-8.53",
        "smiles": "CCCCc1c(C)[nH]c(NCC)nc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethofumesate",
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        "aliases": [
            "Name: Ethofumesate",
            "KEGG: C18829"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "id": "cpd20090",
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        "mass": 286.0,
        "name": "Ethofumesate",
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        "smiles": "CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Ethyl 3-(N-butylacetamido)propionate",
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            "Name: Ethyl 3-(N-butylacetamido)propionate; Ethyl butylacetylaminopropionate",
            "KEGG: C18830"
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        "name": "Ethyl 3-(N-butylacetamido)propionate",
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            "EQU"
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        "pkb": "1:13:-1.29;1:15:-7.08",
        "smiles": "CCCCN(CCC(=O)OCC)C(C)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Fenchlorazole-ethyl",
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        "aliases": [
            "Name: Fenchlorazole-ethyl",
            "KEGG: C18831"
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        "charge": 0,
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        "name": "Fenchlorazole-ethyl",
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        "smiles": "CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenclorim",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenclorim; fenclorim",
            "KEGG: C18832",
            "MetaCyc: CPD-21168"
        ],
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        "comprised_of": null,
        "deltag": 127.8,
        "deltagerr": 1.19,
        "formula": "C10H6Cl2N2",
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        "name": "Fenclorim",
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        "pka": "",
        "pkb": "1:4:-0.01;1:6:-4.82",
        "smiles": "Clc1cc(Cl)nc(-c2ccccc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenfuram",
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        "aliases": [
            "Name: Fenfuram",
            "KEGG: C18833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.03,
        "deltagerr": 1.7,
        "formula": "C12H11NO2",
        "id": "cpd20094",
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        "pkb": "1:5:-2.94;1:9:-4.38",
        "smiles": "Cc1occc1C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propylmalonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Propylmalonyl-CoA",
            "KEGG: C18834"
        ],
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        "name": "Propylmalonyl-CoA",
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        "source": "Primary Database"
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            "Name: (R)-DNPA",
            "KEGG: C18835"
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        "name": "(R)-DNPA",
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        "smiles": "CC1=C2C(=O)c3c(O)cccc3C=C2C[C@H](CC(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Griseophenone C",
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        "aliases": [
            "Name: Griseophenone C; griseophenone C",
            "KEGG: C18836",
            "MetaCyc: CPD-17787"
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        "name": "Griseophenone C",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Griseophenone B",
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        "aliases": [
            "Name: Griseophenone B; griseophenone B",
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            "MetaCyc: CPD-17789"
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        "name": "Griseophenone B",
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        "abbreviation": "Dehydrogriseofulvin",
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            "MetaCyc: CPD-17793"
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        "deltag": -117.28,
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        "name": "Dehydrogriseofulvin",
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        "source": "Primary Database"
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        "abbreviation": "Prechromomycin B",
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            "Name: Prechromomycin B",
            "KEGG: C18839"
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        "mass": 1092.0,
        "name": "Prechromomycin B",
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        "smiles": "CCCc1cc([O-])cc2c1C(=O)c1c(O)cc(O)cc1C2=O",
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        "smiles": "CCCCc1cc([O-])cc2c1C(=O)c1c(O)cc(O)cc1C2=O",
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    {
        "abbreviation": "Mycinamicin I",
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        "aliases": [
            "Name: Mycinamicin I",
            "KEGG: C18845"
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        "smiles": "CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
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    {
        "abbreviation": "Mycinamicin IV",
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        "aliases": [
            "Name: Mycinamicin IV; mycinamicin IV",
            "KEGG: C18846",
            "MetaCyc: CPD-13821"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H62NO11",
        "id": "cpd20107",
        "inchikey": "DBTIHDIIXPQOFR-JMHKOBKLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 695.0,
        "name": "Mycinamicin IV",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:13.31;1:46:12.66",
        "pkb": "1:25:-4.52;1:33:-3.62;1:34:-3.69;1:35:-4.15;1:37:-4.94;1:43:-5.60;1:45:9.00;1:46:-3.75",
        "smiles": "CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycinamicin V",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycinamicin V; mycinamicin V",
            "KEGG: C18847",
            "MetaCyc: CPD-13824"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H62NO12",
        "id": "cpd20108",
        "inchikey": "YZYNKVRRUWKKRX-JGPZLTFNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 711.0,
        "name": "Mycinamicin V",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:13.39;1:46:12.87;1:50:12.35",
        "pkb": "1:25:-4.65;1:33:-3.62;1:34:-3.72;1:35:-4.22;1:43:-5.22;1:45:9.00;1:46:-3.75;1:50:-3.83",
        "smiles": "CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chalcolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Chalcolactone",
            "KEGG: C18848"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.23,
        "deltagerr": 3.29,
        "formula": "C20H30O5",
        "id": "cpd20109",
        "inchikey": "LCZVAZIKJSPLAY-GLVZILGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Chalcolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.90;1:24:14.60",
        "pkb": "1:10:-7.98;1:15:-4.66;1:17:-7.02;1:24:-3.00",
        "smiles": "C[C@H]1C[C@@H](C)C(=O)/C=C/C=C/[C@H](C)[C@@H](C)OC(=O)CC(=O)[C@H](C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flumetralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Flumetralin",
            "KEGG: C18849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12ClF4N3O4",
        "id": "cpd20110",
        "inchikey": "PWNAWOCHVWERAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.0,
        "name": "Flumetralin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-8.62",
        "smiles": "CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Florasulam",
        "abstract_compound": null,
        "aliases": [
            "Name: Florasulam",
            "KEGG: C18850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8F3N5O3S",
        "id": "cpd20111",
        "inchikey": "QZXATCCPQKOEIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "Florasulam",
        "notes": [
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        ],
        "pka": "1:11:8.80",
        "pkb": "1:9:-3.44;1:22:-5.86",
        "smiles": "COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flucarbazone-sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Flucarbazone-sodium",
            "KEGG: C18851"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10F3N4NaO6S",
        "id": "cpd20112",
        "inchikey": "UOUXAYAIONPXDH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Flucarbazone-sodium",
        "notes": [
            "GC"
        ],
        "pka": "1:11:3.36;2:1:3.09",
        "pkb": "1:5:-6.09;1:6:-4.85;1:22:-5.43",
        "smiles": "COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flumetsulam",
        "abstract_compound": null,
        "aliases": [
            "Name: Flumetsulam",
            "KEGG: C18852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9F2N5O2S",
        "id": "cpd20113",
        "inchikey": "RXCPQSJAVKGONC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Flumetsulam",
        "notes": [
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        ],
        "pka": "1:12:8.80",
        "pkb": "1:7:-3.72;1:9:-8.40",
        "smiles": "Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluometuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluometuron",
            "KEGG: C18853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11F3N2O",
        "id": "cpd20114",
        "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Fluometuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.22",
        "pkb": "1:15:-3.23",
        "smiles": "CN(C)C(=O)Nc1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flupropanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Flupropanate",
            "KEGG: C18854"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3HF4O2",
        "id": "cpd20115",
        "inchikey": "PXRROZVNOOEPPZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Flupropanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:1.79",
        "pkb": "",
        "smiles": "O=C([O-])C(F)(F)C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flupyrsulfuron-methyl sodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Flupyrsulfuron-methyl sodium",
            "KEGG: C18855"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14F3N5NaO7S",
        "id": "cpd20116",
        "inchikey": "NCHPMVGTNJBUGS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Flupyrsulfuron-methyl sodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.10;1:13:4.47",
        "pkb": "1:3:2.68;1:5:-3.38;1:19:-6.27;1:29:-8.05",
        "smiles": "COC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flurecol",
        "abstract_compound": null,
        "aliases": [
            "Name: Flurecol",
            "KEGG: C18856"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 26.44,
        "deltagerr": 2.85,
        "formula": "C14H9O3",
        "id": "cpd20117",
        "inchikey": "GXAMYUGOODKVRM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Flurecol",
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            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.68;1:16:3.75",
        "pkb": "1:14:-4.47",
        "smiles": "O=C([O-])C1(O)c2ccccc2-c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-3-phenyl-5-(3-(trifluoromethyl)phenyl)-4(1H)-pyridinone; Fluridone; fluridon; fluridone",
            "KEGG: C18857",
            "MetaCyc: CPD-21290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H14F3NO",
        "id": "cpd20118",
        "inchikey": "YWBVHLJPRPCRSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "Fluridone",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.73",
        "smiles": "Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluroxypyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluroxypyr",
            "KEGG: C18858"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.53,
        "formula": "C7H4Cl2FN2O3",
        "id": "cpd20119",
        "inchikey": "MEFQWPUMEMWTJP-UHFFFAOYSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Fluroxypyr",
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            "EQ",
            "EQU"
        ],
        "pka": "1:14:2.41",
        "pkb": "1:6:-1.41;1:11:-9.26",
        "smiles": "Nc1c(Cl)c(F)nc(OCC(=O)[O-])c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluthiacet",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluthiacet",
            "KEGG: C18859"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.09,
        "deltagerr": 4.99,
        "formula": "C14H12ClFN3O3S2",
        "id": "cpd20120",
        "inchikey": "XWROTTLWMHCFEC-LGMDPLHJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "Fluthiacet",
        "notes": [
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        ],
        "pka": "1:20:3.19",
        "pkb": "1:10:0.71",
        "smiles": "O=C([O-])CSc1cc(/N=c2\\sc(=O)n3n2CCCC3)c(F)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Folpet",
        "abstract_compound": null,
        "aliases": [
            "Name: Folpet",
            "KEGG: C18860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.66,
        "deltagerr": 2.34,
        "formula": "C9H4Cl3NO2S",
        "id": "cpd20121",
        "inchikey": "HKIOYBQGHSTUDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Folpet",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexaflumuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexaflumuron",
            "KEGG: C18861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8Cl2F6N2O3",
        "id": "cpd20122",
        "inchikey": "RGNPBRKPHBKNKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Hexaflumuron",
        "notes": [
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            "EQ"
        ],
        "pka": "1:9:18.81;1:16:15.92;1:18:9.05",
        "pkb": "1:7:-5.26;1:27:-8.96",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroprene",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroprene",
            "KEGG: C18862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 274.51,
        "deltagerr": 1.48,
        "formula": "C17H30O2",
        "id": "cpd20123",
        "inchikey": "FYQGBXGJFWXIPP-UEVLXMDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Hydroprene",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-6.82",
        "smiles": "CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(Octylthio)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Octylthio)ethanol; 2-Hydroxyethyl octyl sulphide",
            "KEGG: C18863"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 192.27,
        "deltagerr": 1.23,
        "formula": "C10H22OS",
        "id": "cpd20124",
        "inchikey": "KXPXKNBDCUOENF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "2-(Octylthio)ethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.55",
        "pkb": "1:1:-2.56",
        "smiles": "CCCCCCCCSCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imazapyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Imazapyr",
            "KEGG: C18864"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 108.15,
        "deltagerr": 1.81,
        "formula": "C13H14N3O3",
        "id": "cpd20125",
        "inchikey": "CLQMBPJKHLGMQK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Imazapyr",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.84;1:15:3.65",
        "pkb": "1:3:-5.87;1:12:1.36",
        "smiles": "CC(C)C1(C)NC(c2ncccc2C(=O)[O-])=NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imazethapyr",
        "abstract_compound": null,
        "aliases": [
            "Name: Imazethapyr",
            "KEGG: C18865"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 148.97,
        "deltagerr": 1.94,
        "formula": "C15H18N3O3",
        "id": "cpd20126",
        "inchikey": "XVOKUMIPKHGGTN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "Imazethapyr",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.67;1:13:10.71",
        "pkb": "1:3:1.95;1:16:-0.77",
        "smiles": "CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iprovalicarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Iprovalicarb",
            "KEGG: C18866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.26,
        "deltagerr": 1.81,
        "formula": "C18H28N2O3",
        "id": "cpd20127",
        "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "Iprovalicarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.27;1:12:13.67",
        "pkb": "1:18:-3.97",
        "smiles": "Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metosulam",
        "abstract_compound": null,
        "aliases": [
            "Name: Metosulam",
            "KEGG: C18867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13Cl2N5O4S",
        "id": "cpd20128",
        "inchikey": "VGHPMIFEKOFHHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "Metosulam",
        "notes": [
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        ],
        "pka": "1:15:8.80",
        "pkb": "1:7:-4.10;1:9:-5.64;1:10:-5.15;1:12:-9.85",
        "smiles": "COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Napropamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Napropamide",
            "KEGG: C18868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.04,
        "deltagerr": 2.05,
        "formula": "C17H21NO2",
        "id": "cpd20129",
        "inchikey": "WXZVAROIGSFCFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Napropamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:17.30",
        "pkb": "1:11:-4.89;1:16:-6.17",
        "smiles": "CCN(CC)C(=O)C(C)Oc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naptalam",
        "abstract_compound": null,
        "aliases": [
            "Name: N-1-Naphthylphthalamic acid; Naptalam",
            "KEGG: C18869"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 85.9,
        "deltagerr": 1.69,
        "formula": "C18H12NO3",
        "id": "cpd20130",
        "inchikey": "JXTHEWSKYLZVJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "Naptalam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.91;1:10:15.64",
        "pkb": "1:13:-4.35",
        "smiles": "O=C([O-])c1ccccc1C(=O)Nc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Selenodiglutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: GSSeSG; Selenodiglutathione; selenodiglutathione",
            "AraCyc: CPD-13908",
            "CornCyc: CPD-13908",
            "EcoCyc: CPD-13908",
            "KEGG: C18870",
            "MetaCyc: CPD-13908"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30N6O12S2Se",
        "id": "cpd20131",
        "inchikey": "GJEZZQVPWMCGSB-BJDJZHNGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.0,
        "name": "Selenodiglutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:1:0.94;1:10:13.17;1:13:2.71;1:27:13.74;1:31:3.29;1:40:1.53",
        "pkb": "1:16:9.61;1:39:9.01",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutathioselenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GSSeH; Glutathioselenol; glutathioselenol; selenoglutathione; selenoglutathione persulfide",
            "AraCyc: CPD-13909",
            "CornCyc: CPD-13909",
            "KEGG: C18871",
            "MetaCyc: CPD-13909",
            "PlantCyc: CPD-13909"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N3O6SSe",
        "id": "cpd20132",
        "inchikey": "UUYVRXVWXDDDGX-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Glutathioselenol",
        "notes": [
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        ],
        "pka": "1:1:9.69;1:6:12.07;1:7:14.26;1:11:3.13;1:20:1.30",
        "pkb": "1:15:-1.83;1:19:9.07",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trimethylselenonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Trimethylselenonium",
            "KEGG: C18872"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H9Se",
        "id": "cpd20133",
        "inchikey": "BWJVPBNHAHLFAZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Trimethylselenonium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[Se+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrothal-isopropyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrothal-isopropyl",
            "KEGG: C18873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17NO6",
        "id": "cpd20134",
        "inchikey": "VJAWBEFMCIINFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "Nitrothal-isopropyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-6.62;1:19:-7.23",
        "smiles": "CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norflurazon",
        "abstract_compound": null,
        "aliases": [
            "Name: Norflurazon",
            "KEGG: C18874"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9ClF3N3O",
        "id": "cpd20135",
        "inchikey": "NVGOPFQZYCNLDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Norflurazon",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-8.49;1:13:-3.37",
        "smiles": "CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novaluron",
        "abstract_compound": null,
        "aliases": [
            "Name: Novaluron",
            "KEGG: C18875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H9ClF8N2O4",
        "id": "cpd20136",
        "inchikey": "NJPPVKZQTLUDBO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Novaluron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.05;1:10:16.16;1:24:19.31",
        "pkb": "1:19:-8.93;1:22:-5.47;1:27:-4.81",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Noviflumuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Noviflumuron",
            "KEGG: C18876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H7Cl2F9N2O3",
        "id": "cpd20137",
        "inchikey": "YTYGAJLZOJPJGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "Noviflumuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.98;1:12:15.33;1:26:14.72",
        "pkb": "1:14:-9.16;1:24:-5.27",
        "smiles": "O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oryzalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oryzalin",
            "KEGG: C18877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N4O6S",
        "id": "cpd20138",
        "inchikey": "UNAHYJYOSSSJHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Oryzalin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.47;1:8:9.55",
        "pkb": "1:17:-6.83",
        "smiles": "CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxabetrinil",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxabetrinil",
            "KEGG: C18878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.97,
        "deltagerr": 6.26,
        "formula": "C12H12N2O3",
        "id": "cpd20139",
        "inchikey": "WFVUIONFJOAYPK-KAMYIIQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Oxabetrinil",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:3:-4.16;1:5:-5.08;1:8:0.45",
        "smiles": "N#C/C(=N/OCC1OCCO1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxine-copper",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper 8-hydroxyquinoline; Oxine-copper",
            "KEGG: C18879"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 1.15,
        "formula": "C18H14CuN2O2",
        "id": "cpd20140",
        "inchikey": "YXLXNENXOJSQEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxine-copper",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.36;2:11:9.36;3:1:3.09",
        "pkb": "1:6:4.83;1:11:-5.14;2:3:4.83;2:11:-5.14",
        "smiles": "Oc1cccc2cccnc12.Oc1cccc2cccnc12.[Cu+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperonyl butoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperonyl butoxide",
            "KEGG: C18880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.85,
        "deltagerr": 1.78,
        "formula": "C19H30O5",
        "id": "cpd20141",
        "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Piperonyl butoxide",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-5.66;1:9:-4.97;1:14:-4.51;1:17:-4.11;1:20:-3.64",
        "smiles": "CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyfluorfen",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyfluorfen",
            "KEGG: C18881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11ClF3NO4",
        "id": "cpd20142",
        "inchikey": "OQMBBFQZGJFLBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "Oxyfluorfen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-3.73;1:19:-5.05",
        "smiles": "CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentanochlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentanochlor",
            "KEGG: C18882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.48,
        "deltagerr": 0.89,
        "formula": "C13H18ClNO",
        "id": "cpd20143",
        "inchikey": "WGVWLKXZBUVUAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Pentanochlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.08",
        "pkb": "1:14:-3.15",
        "smiles": "CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Primisulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Primisulfuron",
            "KEGG: C18883"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8F4N4O7S",
        "id": "cpd20144",
        "inchikey": "ALYWHHKITFQRQR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "Primisulfuron",
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            "EQ"
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        "pka": "1:8:2.19;1:11:3.53;1:16:14.12",
        "pkb": "1:18:1.32;1:22:-4.56",
        "smiles": "O=C([N-]S(=O)(=O)c1ccccc1C(=O)[O-])Nc1nc(OC(F)F)cc(OC(F)F)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prodiamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Prodiamine",
            "KEGG: C18884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17F3N4O4",
        "id": "cpd20145",
        "inchikey": "RSVPPPHXAASNOL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Prodiamine",
        "notes": [
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            "EQ"
        ],
        "pka": "1:11:11.75",
        "pkb": "1:11:-1.40;1:18:-4.97",
        "smiles": "CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propamocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Propamocarb",
            "KEGG: C18885"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -66.45,
        "deltagerr": 1.49,
        "formula": "C9H21N2O2",
        "id": "cpd20146",
        "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Propamocarb",
        "notes": [
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            "EQ"
        ],
        "pka": "1:5:16.18",
        "pkb": "1:1:9.30",
        "smiles": "CCCOC(=O)NCCC[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propaquizafop",
        "abstract_compound": null,
        "aliases": [
            "Name: Propaquizafop",
            "KEGG: C18886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.66,
        "deltagerr": 4.14,
        "formula": "C22H22ClN3O5",
        "id": "cpd20147",
        "inchikey": "FROBCXTULYFHEJ-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "Propaquizafop",
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        ],
        "pka": "",
        "pkb": "1:3:0.05;1:6:-5.80;1:19:-5.07;1:26:2.89;1:29:-7.41",
        "smiles": "CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propham",
        "abstract_compound": null,
        "aliases": [
            "Name: Propham",
            "KEGG: C18887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.72,
        "deltagerr": 1.11,
        "formula": "C10H13NO2",
        "id": "cpd20148",
        "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Propham",
        "notes": [
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        ],
        "pka": "1:7:13.04",
        "pkb": "1:7:-0.94",
        "smiles": "CC(C)OC(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prothioconazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Prothioconazole",
            "KEGG: C18888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H15Cl2N3OS",
        "id": "cpd20149",
        "inchikey": "MNHVNIJQQRJYDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Prothioconazole",
        "notes": [
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        ],
        "pka": "1:14:9.57;1:18:13.09",
        "pkb": "1:12:-0.70;1:18:-3.64",
        "smiles": "OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazosulfuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrazosulfuron",
            "KEGG: C18889"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N6O7S",
        "id": "cpd20150",
        "inchikey": "FWKVSQJWVOFJQC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Pyrazosulfuron",
        "notes": [
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        "pka": "1:11:14.11;1:13:5.10;1:23:3.31",
        "pkb": "1:4:2.57;1:6:-3.39;1:19:-0.64",
        "smiles": "COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(C(=O)[O-])cnn2C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyriminobac",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyriminobac",
            "KEGG: C18890"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.95,
        "deltagerr": 4.16,
        "formula": "C16H16N3O6",
        "id": "cpd20151",
        "inchikey": "DEIKMOQTJBGGAX-DJKKODMXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Pyriminobac",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:2.83",
        "pkb": "1:4:0.03;1:6:-6.26;1:22:-2.60",
        "smiles": "CO/N=C(\\C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinmerac",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinmerac",
            "KEGG: C18891"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.59,
        "deltagerr": 1.18,
        "formula": "C11H7ClNO2",
        "id": "cpd20152",
        "inchikey": "ALZOLUNSQWINIR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Quinmerac",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:3.63",
        "pkb": "1:10:2.43",
        "smiles": "Cc1cnc2c(C(=O)[O-])c(Cl)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoxyfen",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinoxyfen",
            "KEGG: C18892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.17,
        "deltagerr": 1.7,
        "formula": "C15H8Cl2FNO",
        "id": "cpd20153",
        "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Quinoxyfen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:3.93;1:13:-6.13",
        "smiles": "Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylseleno-N-acetyl-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylseleno-N-acetyl-D-galactosamine",
            "KEGG: C18893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17NO5Se",
        "id": "cpd20154",
        "inchikey": "AZZZNYGPGINRNT-ZEBDFXRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "1-Methylseleno-N-acetyl-D-galactosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.22;1:9:13.01;1:11:14.89;1:12:12.21",
        "pkb": "1:5:-3.50;1:6:-4.44;1:9:-3.63;1:11:-2.98;1:15:-1.53",
        "smiles": "C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Spinetoram",
        "abstract_compound": null,
        "aliases": [
            "Name: Spinetoram",
            "KEGG: C18894"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H70NO10",
        "id": "cpd20155",
        "inchikey": "GOENIMGKWNZVDA-OAMCMWGQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 747.0,
        "name": "Spinetoram",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-5.24;1:26:-4.47;1:32:-4.79;1:38:9.17;1:41:-6.82;1:46:-3.89;1:49:-4.19;1:52:-3.48",
        "smiles": "CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2C[C@H]3CC[C@H]4C5CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]6CC[C@H]([NH+](C)C)[C@@H](C)O6)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfometuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfometuron",
            "KEGG: C18895"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12N4O5S",
        "id": "cpd20156",
        "inchikey": "WLHPGISLYPKIEY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Sulfometuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.56;1:12:14.56;1:22:1.93",
        "pkb": "1:14:2.53;1:18:-2.29",
        "smiles": "Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)[O-])n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tebutam",
        "abstract_compound": null,
        "aliases": [
            "Name: Butam; Tebutam",
            "KEGG: C18896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 233.52,
        "deltagerr": 2.03,
        "formula": "C15H23NO",
        "id": "cpd20157",
        "inchikey": "RJKCKKDSSSRYCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Tebutam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-0.33",
        "smiles": "CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tecnazene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-Tetrachloro-1-nitrobenzene; Tecnazene",
            "KEGG: C18897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6HCl4NO2",
        "id": "cpd20158",
        "inchikey": "XQTLDIFVVHJORV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Tecnazene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tiocarbazil",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiocarbazil; Tiocarbazil",
            "KEGG: C18898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 268.01,
        "deltagerr": 2.16,
        "formula": "C16H25NOS",
        "id": "cpd20159",
        "inchikey": "PHSUVQBHRAWOQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Tiocarbazil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCC(C)N(C(=O)SCc1ccccc1)C(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tolylfluanid",
        "abstract_compound": null,
        "aliases": [
            "Name: Tolylfluanid",
            "KEGG: C18899"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13Cl2FN2O2S2",
        "id": "cpd20160",
        "inchikey": "HYVWIQDYBVKITD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Tolylfluanid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-0.43",
        "smiles": "Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tribenuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Tribenuron",
            "KEGG: C18900"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13N5O6S",
        "id": "cpd20161",
        "inchikey": "VFKFTHKHPDXUHD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "Tribenuron",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:2.12;1:11:3.49",
        "pkb": "1:18:-0.03;1:20:-5.90",
        "smiles": "COc1nc(C)nc(N(C)C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)[O-])n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triflusulfuron-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Triflusulfuron-methyl",
            "KEGG: C18901"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18F3N6O6S",
        "id": "cpd20162",
        "inchikey": "IMEVJVISCHQJRM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "Triflusulfuron-methyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.49;1:15:13.51;1:26:19.80",
        "pkb": "1:9:-6.99;1:17:2.25;1:21:-4.06",
        "smiles": "COC(=O)c1cccc(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylselenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylselenic acid; Methylseleninate",
            "KEGG: C18902"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3O2Se",
        "id": "cpd20163",
        "inchikey": "UEQANLFPOFICBH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "Methylselenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:1.50",
        "pkb": "",
        "smiles": "C[Se](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zoxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Zoxamide",
            "KEGG: C18903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.49,
        "deltagerr": 1.41,
        "formula": "C14H16Cl3NO2",
        "id": "cpd20164",
        "inchikey": "SOUGWDPPRBKJEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Zoxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.61;1:14:15.62",
        "pkb": "1:15:-1.09;1:20:-8.54",
        "smiles": "CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylselenopyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylselenopyruvate; beta-Methylselenopyruvate",
            "KEGG: C18904"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5O3Se",
        "id": "cpd20165",
        "inchikey": "KCHPIRYOQIGZLW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "Methylselenopyruvate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.30;1:7:2.16",
        "pkb": "1:6:-9.89",
        "smiles": "C[Se]CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylselenocysteine Se-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylselenocysteine Se-oxide; Methylselenocysteine selenooxide; Se-methylselenocysteine selenoxide; selenium methylselenocysteine selenoxide",
            "KEGG: C18905",
            "MetaCyc: CPD-13774"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO3Se",
        "id": "cpd20166",
        "inchikey": "WEFKWJANOGARQD-BUKSALPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Methylselenocysteine Se-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.51",
        "pkb": "1:7:8.24;1:9:-8.51",
        "smiles": "C[Se](=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldoxycarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldoxycarb",
            "KEGG: C18906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N2O4S",
        "id": "cpd20167",
        "inchikey": "YRRKLBAKDXSTNC-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Aldoxycarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.61",
        "pkb": "1:3:0.67",
        "smiles": "CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benodanil",
        "abstract_compound": null,
        "aliases": [
            "Name: Benodanil",
            "KEGG: C18907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.33,
        "deltagerr": 1.23,
        "formula": "C13H10INO",
        "id": "cpd20168",
        "inchikey": "LJOZMWRYMKECFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Benodanil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.36",
        "pkb": "1:11:-4.13",
        "smiles": "O=C(Nc1ccccc1)c1ccccc1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloraniformethan",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloraniformethan",
            "KEGG: C18908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.93,
        "deltagerr": 1.5,
        "formula": "C9H7Cl5N2O",
        "id": "cpd20169",
        "inchikey": "REEFSLKDEDEWAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Chloraniformethan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.22;1:11:9.97",
        "pkb": "1:9:0.30;1:13:-1.99",
        "smiles": "O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyprofuram",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyprofuram",
            "KEGG: C18909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.05,
        "deltagerr": 2.51,
        "formula": "C14H14ClNO3",
        "id": "cpd20170",
        "inchikey": "KRZUZYJEQBXUIN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Cyprofuram",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-2.92;1:17:-7.39",
        "smiles": "O=C1OCCC1N(C(=O)C1CC1)c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-4-Phosphopantoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4-Phosphopantoate; (R)-4-phosphopantoate; 4-phosphopantoate",
            "KEGG: C18911",
            "MetaCyc: CPD-12760"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -258.36,
        "deltagerr": 1.05,
        "formula": "C6H10O7P",
        "id": "cpd20171",
        "inchikey": "SVZWVVFMSSSVKX-BYPYZUCNSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "(R)-4-Phosphopantoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.78;1:6:3.85;1:10:1.79;1:11:6.93",
        "pkb": "1:4:-4.01",
        "smiles": "CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furmecyclox",
        "abstract_compound": null,
        "aliases": [
            "Name: Furmecyclox",
            "KEGG: C18912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.25,
        "deltagerr": 2.36,
        "formula": "C14H21NO3",
        "id": "cpd20172",
        "inchikey": "QTDRLOKFLJJHTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Furmecyclox",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-4.82;1:12:-7.26;1:14:-2.89",
        "smiles": "CON(C(=O)c1cc(C)oc1C)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mebenil",
        "abstract_compound": null,
        "aliases": [
            "Name: Mebenil",
            "KEGG: C18913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.26,
        "deltagerr": 1.28,
        "formula": "C14H13NO",
        "id": "cpd20173",
        "inchikey": "MZNCVTCEYXDDIS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Mebenil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.98",
        "pkb": "1:15:-3.57",
        "smiles": "Cc1ccccc1C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyracarbolid",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyracarbolid",
            "KEGG: C18914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.19,
        "deltagerr": 1.99,
        "formula": "C13H15NO2",
        "id": "cpd20174",
        "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "Pyracarbolid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.96",
        "pkb": "1:11:-8.54;1:15:-1.07",
        "smiles": "CC1=C(C(=O)Nc2ccccc2)CCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salicylanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: Salicylanilide",
            "KEGG: C18915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.56,
        "deltagerr": 1.18,
        "formula": "C13H11NO2",
        "id": "cpd20175",
        "inchikey": "WKEDVNSFRWHDNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Salicylanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.12;1:16:7.93",
        "pkb": "1:15:-4.23;1:16:-6.25",
        "smiles": "O=C(Nc1ccccc1)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichlamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Trichlamide",
            "KEGG: C18916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.62,
        "deltagerr": 1.11,
        "formula": "C13H16Cl3NO3",
        "id": "cpd20176",
        "inchikey": "NHTFLYKPEGXOAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Trichlamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.47;1:12:8.17",
        "pkb": "1:11:-2.53;1:12:-6.24;1:13:-5.99",
        "smiles": "CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cypendazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Cypendazole",
            "KEGG: C18917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.37,
        "deltagerr": 5.43,
        "formula": "C16H19N5O3",
        "id": "cpd20177",
        "inchikey": "MKZGVGOBXZJKGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Cypendazole",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.82;1:15:10.44",
        "pkb": "1:10:-6.04;1:13:0.04;1:15:-3.49",
        "smiles": "COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiophanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiophanate",
            "KEGG: C18918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18N4O4S2",
        "id": "cpd20178",
        "inchikey": "YFNCATAIYKQPOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Thiophanate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.70;1:9:7.79;1:16:14.37;1:18:8.39",
        "pkb": "",
        "smiles": "CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Furconazole-cis",
        "abstract_compound": null,
        "aliases": [
            "Name: Furconazole-cis",
            "KEGG: C18919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14Cl2F3N3O2",
        "id": "cpd20179",
        "inchikey": "ULCWZQJLFZEXCS-KGLIPLIRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "Furconazole-cis",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-4.95;1:16:-7.52;1:18:2.00;1:20:-4.13",
        "smiles": "FC(F)(F)CO[C@H]1CC[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoromidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoromidine",
            "KEGG: C18920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3ClF3N3",
        "id": "cpd20180",
        "inchikey": "QJYOCYOOZHULNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "Fluoromidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.13",
        "pkb": "1:3:-3.21;1:8:0.62",
        "smiles": "FC(F)(F)c1nc2ncc(Cl)cc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myclozolin",
        "abstract_compound": null,
        "aliases": [
            "Name: Myclozolin",
            "KEGG: C18921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.13,
        "deltagerr": 1.84,
        "formula": "C12H11Cl2NO4",
        "id": "cpd20181",
        "inchikey": "FTCOKXNKPOUEFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "Myclozolin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-4.12",
        "smiles": "COCC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinocton 6",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinocton 6",
            "KEGG: C18922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22N2O7",
        "id": "cpd20182",
        "inchikey": "ODOSVAWLEGXOPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Dinocton 6",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.42",
        "pkb": "1:15:-6.03;1:19:-9.32",
        "smiles": "COC(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbamorph",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbamorph",
            "KEGG: C18923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2OS2",
        "id": "cpd20183",
        "inchikey": "MPKTWNYCNKUVKZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Carbamorph",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-8.31;1:5:6.29",
        "smiles": "CN(C)C(=S)SCN1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benquinox",
        "abstract_compound": null,
        "aliases": [
            "Name: Benquinox",
            "KEGG: C18924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.43,
        "deltagerr": 8.3,
        "formula": "C13H11N3O2",
        "id": "cpd20184",
        "inchikey": "MQIVNMHALJNFMG-ILYHAJGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Benquinox",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.61;1:18:8.45",
        "pkb": "1:7:1.91;1:11:-0.42",
        "smiles": "O=C(NN=C1C=CC(=NO)C=C1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ditalimfos",
        "abstract_compound": null,
        "aliases": [
            "Name: Ditalimfos",
            "KEGG: C18925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14NO4PS",
        "id": "cpd20185",
        "inchikey": "MTBZIGHNGSTDJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Ditalimfos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosdiphen",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosdiphen",
            "KEGG: C18926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H11Cl4O4P",
        "id": "cpd20186",
        "inchikey": "HEMINMLPKZELPP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "Phosdiphen",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-9.29",
        "smiles": "CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triamiphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Triamiphos",
            "KEGG: C18927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N6OP",
        "id": "cpd20187",
        "inchikey": "BABJTMNVJXLAEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Triamiphos",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.85",
        "pkb": "1:11:2.12;1:12:-6.17;1:14:0.06;1:15:-0.49",
        "smiles": "CN(C)P(=O)(N(C)C)n1nc(-c2ccccc2)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichlozoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichlozoline",
            "KEGG: C18928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.55,
        "deltagerr": 1.79,
        "formula": "C11H9Cl2NO3",
        "id": "cpd20188",
        "inchikey": "JDZSMXLTQNHBRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Dichlozoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-9.92",
        "smiles": "CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Drazoxolon",
        "abstract_compound": null,
        "aliases": [
            "Name: Drazoxolon",
            "KEGG: C18929"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.14,
        "deltagerr": 4.14,
        "formula": "C10H7ClN3O2",
        "id": "cpd20189",
        "inchikey": "CCGRINJGEWVIKT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Drazoxolon",
        "notes": [
            "GC"
        ],
        "pka": "1:7:-1.18",
        "pkb": "1:7:-9.39;1:8:-4.74;1:11:3.73",
        "smiles": "CC1=NOC(=O)/C1=N\\[N-]c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buthiobate",
        "abstract_compound": null,
        "aliases": [
            "Name: Buthiobate; buthiobate; butyl 4-tert-butylbenzyl N-(3-pyridyl)dithiocarbonimidate; butyl p-tert-butylbenzyl 3-pyridylimidodithiocarbonate",
            "KEGG: C18930",
            "MetaCyc: CPD-9542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.72,
        "deltagerr": 3.92,
        "formula": "C21H28N2S2",
        "id": "cpd20190",
        "inchikey": "ZZVVDIVWGXTDRQ-BSYVCWPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Buthiobate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-1.20;1:20:3.78",
        "smiles": "CCCCS/C(=N\\c1cccnc1)SCc1ccc(C(C)(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridinitril",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridinitril",
            "KEGG: C18931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.56,
        "deltagerr": 10.09,
        "formula": "C13H5Cl2N3",
        "id": "cpd20191",
        "inchikey": "OVZITGHGWBXFEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "Pyridinitril",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-7.69",
        "smiles": "N#Cc1c(Cl)nc(Cl)c(C#N)c1-c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triarimol",
        "abstract_compound": null,
        "aliases": [
            "Name: Triarimol",
            "KEGG: C18932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.63,
        "deltagerr": 1.67,
        "formula": "C17H12Cl2N2O",
        "id": "cpd20192",
        "inchikey": "MYUPFXPCYUISAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Triarimol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:12.13",
        "pkb": "1:18:1.04;1:20:-3.96;1:22:-4.05",
        "smiles": "OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloranil",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-Tetrachloro-1,4-benzoquinone; 2,3,5,6-tetrachloro-1,4-benzoquinone; Chloranil; p-Chloranil; tetrachloro-1,4-benzoquinone",
            "KEGG: C18933",
            "MetaCyc: CPD-19762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.28,
        "deltagerr": 2.59,
        "formula": "C6Cl4O2",
        "id": "cpd20193",
        "inchikey": "UGNWTBMOAKPKBL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Chloranil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Metsulfovax",
        "abstract_compound": null,
        "aliases": [
            "Name: Metsulfovax",
            "KEGG: C18934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.59,
        "deltagerr": 1.8,
        "formula": "C12H12N2OS",
        "id": "cpd20194",
        "inchikey": "UDSJPFPDKCMYBD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Metsulfovax",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.36",
        "pkb": "1:12:1.59;1:16:-6.07",
        "smiles": "Cc1nc(C)c(C(=O)Nc2ccccc2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anilazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Anilazine",
            "KEGG: C18935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.64,
        "deltagerr": 2.61,
        "formula": "C9H5Cl3N4",
        "id": "cpd20195",
        "inchikey": "IMHBYKMAHXWHRP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Anilazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:10.49",
        "pkb": "1:9:-8.64;1:11:-2.43",
        "smiles": "Clc1nc(Cl)nc(Nc2ccccc2Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorquinox",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8-Tetrachloroquinoxaline; Chlorquinox",
            "KEGG: C18936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.44,
        "deltagerr": 1.0,
        "formula": "C8H2Cl4N2",
        "id": "cpd20196",
        "inchikey": "NHTGQOXRZFUGJX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Chlorquinox",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-1.48;1:10:-4.86",
        "smiles": "Clc1c(Cl)c(Cl)c2nccnc2c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenaminosulf",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenaminosulf; para-Dimethylaminoazobenzenediazo sodium sulfonate",
            "KEGG: C18937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.83,
        "deltagerr": 6.52,
        "formula": "C8H10N3NaO3S",
        "id": "cpd20197",
        "inchikey": "IWDQPCIQCXRBQP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fenaminosulf",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:-2.04;2:1:3.09",
        "pkb": "1:7:3.49;1:11:-6.07",
        "smiles": "CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenitropan",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenitropan",
            "KEGG: C18938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H15NO6",
        "id": "cpd20198",
        "inchikey": "AYBALPYBYZFKDS-OLZOCXBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "Fenitropan",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.06",
        "pkb": "1:16:-7.32;1:17:-6.71",
        "smiles": "CC(=O)OC[C@H]([C@@H](OC(C)=O)c1ccccc1)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluotrimazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluotrimazole",
            "KEGG: C18939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H16F3N3",
        "id": "cpd20199",
        "inchikey": "LXMQMMSGERCRSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Fluotrimazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:1.78;1:24:-7.66",
        "smiles": "FC(F)(F)c1cccc(C(c2ccccc2)(c2ccccc2)n2cncn2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyodin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyodin; Glyodin acetate",
            "KEGG: C18940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 444.95,
        "deltagerr": 2.56,
        "formula": "C22H44N2O2",
        "id": "cpd20200",
        "inchikey": "DYMNZCGFRHLNMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Glyodin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:4.54",
        "pkb": "1:3:10.85;1:5:-9.95",
        "smiles": "CC(=O)[O-].CCCCCCCCCCCCCCCCCC1=[NH+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halacrinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Halacrinate",
            "KEGG: C18941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.87,
        "deltagerr": 1.54,
        "formula": "C12H7BrClNO2",
        "id": "cpd20201",
        "inchikey": "YDNLKBDXQCHOTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Halacrinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:1.07;1:17:-7.44",
        "smiles": "C=CC(=O)Oc1c(Br)cc(Cl)c2cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mecarbinzid",
        "abstract_compound": null,
        "aliases": [
            "Name: Mecarbinzid",
            "KEGG: C18942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.61,
        "deltagerr": 2.4,
        "formula": "C13H16N4O3S",
        "id": "cpd20202",
        "inchikey": "ZCAHBOURBFRXOT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Mecarbinzid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:10.44;1:13:16.81",
        "pkb": "1:9:0.04;1:10:-3.49;1:12:-6.38",
        "smiles": "COC(=O)Nc1nc2ccccc2n1C(=O)NCCSC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prothiocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Prothiocarb",
            "KEGG: C18943"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.7,
        "deltagerr": 1.67,
        "formula": "C8H19N2OS",
        "id": "cpd20203",
        "inchikey": "YRRBXJLFCBCKNW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Prothiocarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.84",
        "pkb": "1:2:9.30",
        "smiles": "CCSC(=O)NCCC[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinacetol sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinacetol; Quinacetol sulfate",
            "KEGG: C18944"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 66.86,
        "deltagerr": 1.18,
        "formula": "C22H18N2O8S",
        "id": "cpd20204",
        "inchikey": "CDEWHBGYSWJUFP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Quinacetol sulfate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:7.45;1:14:16.25;2:4:-3.03;2:5:1.90;3:11:7.45;3:14:16.25",
        "pkb": "1:10:3.16;1:11:-6.56;1:13:-9.71;3:10:3.16;3:11:-6.56;3:13:-9.71",
        "smiles": "CC(=O)c1ccc(O)c2ncccc12.CC(=O)c1ccc(O)c2ncccc12.O=S(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thicyofen",
        "abstract_compound": null,
        "aliases": [
            "Name: Thicyofen",
            "KEGG: C18945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H5ClN2OS2",
        "id": "cpd20205",
        "inchikey": "GNOOAFGERMHQJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "Thicyofen",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.07",
        "pkb": "1:14:-7.32",
        "smiles": "CCS(=O)c1sc(C#N)c(Cl)c1C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioquinox",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioquinox",
            "KEGG: C18946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H4N2S3",
        "id": "cpd20206",
        "inchikey": "ILERPRJWJPJZDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Thioquinox",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:0.88;1:6:-4.27",
        "smiles": "S=c1sc2nc3ccccc3nc2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allyxycarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Allyxycarb",
            "KEGG: C18947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.59,
        "deltagerr": 2.07,
        "formula": "C16H22N2O2",
        "id": "cpd20207",
        "inchikey": "FBEHFRAORPEGFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "Allyxycarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.77",
        "pkb": "1:7:2.97",
        "smiles": "C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bufencarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Bufencarb",
            "KEGG: C18948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.7,
        "deltagerr": 2.6,
        "formula": "C26H38N2O4",
        "id": "cpd20208",
        "inchikey": "MYTVVMGUDBRCDJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bufencarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77;2:9:14.77",
        "pkb": "",
        "smiles": "CCC(CC)c1cccc(OC(=O)NC)c1.CCCC(C)c1cccc(OC(=O)NC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butacarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Butacarb",
            "KEGG: C18949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.77,
        "deltagerr": 1.6,
        "formula": "C16H25NO2",
        "id": "cpd20209",
        "inchikey": "SLZWBCGZQRRUNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Butacarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbanolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbanolate",
            "KEGG: C18950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.77,
        "deltagerr": 1.58,
        "formula": "C10H12ClNO2",
        "id": "cpd20210",
        "inchikey": "FNAAOMSRAVKQGQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "Carbanolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1ccc(C)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cloethocarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Cloethocarb",
            "KEGG: C18951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.18,
        "deltagerr": 1.5,
        "formula": "C11H14ClNO4",
        "id": "cpd20211",
        "inchikey": "PITWUHDDNUVBPT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "Cloethocarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.76",
        "pkb": "1:11:-5.40;1:14:-4.24",
        "smiles": "CNC(=O)Oc1ccccc1OC(CCl)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mexacarbate",
        "abstract_compound": null,
        "aliases": [
            "Name: Mexacarbate; Zectran",
            "KEGG: C18952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.29,
        "deltagerr": 1.95,
        "formula": "C12H18N2O2",
        "id": "cpd20212",
        "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Mexacarbate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "1:12:4.78",
        "smiles": "CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioxacarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Dioxacarb",
            "KEGG: C18953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.13,
        "deltagerr": 2.2,
        "formula": "C11H13NO4",
        "id": "cpd20213",
        "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Dioxacarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.77",
        "pkb": "1:9:-4.06;1:12:-4.91",
        "smiles": "CNC(=O)Oc1ccccc1C1OCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrilacarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrilacarb",
            "KEGG: C18954"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.29,
        "deltagerr": 5.92,
        "formula": "C9H15N3O2",
        "id": "cpd20214",
        "inchikey": "FWISWWONCDDGEX-KPKJPENVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "Nitrilacarb",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.89",
        "pkb": "1:3:1.52",
        "smiles": "CNC(=O)O/N=C/C(C)(C)CCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Promacyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Promacyl",
            "KEGG: C18955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.52,
        "deltagerr": 1.39,
        "formula": "C16H23NO3",
        "id": "cpd20215",
        "inchikey": "GGRLUNQHANDPSC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Promacyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.46;1:10:17.35",
        "pkb": "1:16:-7.65",
        "smiles": "CCCC(=O)CNC(=O)Oc1cc(C)cc(C(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Promecarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Promecarb",
            "KEGG: C18956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.98,
        "deltagerr": 1.36,
        "formula": "C12H17NO2",
        "id": "cpd20216",
        "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Promecarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1cc(C)cc(C(C)C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5-Trimethacarb",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-Trimethacarb",
            "KEGG: C18957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.04,
        "deltagerr": 1.55,
        "formula": "C11H15NO2",
        "id": "cpd20217",
        "inchikey": "NYOKZHDTNBDPOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "2,3,5-Trimethacarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1cc(C)cc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromocyclen",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromociclen; Bromocyclen",
            "KEGG: C18958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H5BrCl6",
        "id": "cpd20218",
        "inchikey": "DAASOABUJRMZAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "Bromocyclen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorbicyclen",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorbicyclen",
            "KEGG: C18959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.03,
        "deltagerr": 9.55,
        "formula": "C9H6Cl8",
        "id": "cpd20219",
        "inchikey": "FUZORIOHZSVKAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "Chlorbicyclen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobenzan",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobenzan; Telodrin",
            "KEGG: C18960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.67,
        "deltagerr": 9.74,
        "formula": "C9H4Cl8O",
        "id": "cpd20220",
        "inchikey": "LRWHHSXTGZSMSN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Isobenzan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-4.38",
        "smiles": "ClC1=C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isodrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isodrin",
            "KEGG: C18961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8Cl6",
        "id": "cpd20221",
        "inchikey": "QBYJBZPUGVGKQQ-KCHUEWMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "source": "Primary Database"
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        "deltagerr": 10000000.0,
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        "abbreviation": "Bromophos-ethyl",
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        "smiles": "CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl",
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        "smiles": "CCOP(=S)(OCC)SCSc1ccc(Cl)cc1",
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        "smiles": "CCOP(=S)(OCC)Oc1cc(Cl)c(SC)cc1Cl",
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        "smiles": "CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl",
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        "abbreviation": "Cyanofenphos",
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        "smiles": "CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1",
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        "smiles": "COP(=S)(OC)OCCSC",
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        "smiles": "CCOP(=S)(OCC)OCCSCC",
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    },
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        "abbreviation": "Demeton-S-methylsulphon",
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        "smiles": "CCS(=O)(=O)CCSP(=O)(OC)OC",
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        "abbreviation": "Salithion",
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        "smiles": "COP1(=S)OCc2ccccc2O1",
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        "abbreviation": "Endothion",
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        "smiles": "COc1coc(CSP(=O)(OC)OC)cc1=O",
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        "abbreviation": "Ethoate-methyl",
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        "name": "Ethoate-methyl",
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        "smiles": "CCNC(=O)CSP(=S)(OC)OC",
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        "abbreviation": "Oxydeprofos",
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            "KEGG: C18984"
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        "smiles": "CCS(=O)CC(C)SP(=O)(OC)OC",
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        "abbreviation": "Etrimfos",
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            "KEGG: C18985"
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        "pka": "",
        "pkb": "1:2:3.96;1:6:-2.35",
        "smiles": "CCOc1cc(OP(=S)(OC)OC)nc(CC)n1",
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        "abbreviation": "Fenchlorphos",
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            "KEGG: C18986"
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        "name": "Fenchlorphos",
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        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fonofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Dyphonate; Fonofos",
            "KEGG: C18987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15OPS2",
        "id": "cpd20247",
        "inchikey": "KVGLBTYUCJYMND-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Fonofos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(CC)Sc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Formothion",
        "abstract_compound": null,
        "aliases": [
            "Name: Formothion",
            "KEGG: C18988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO4PS2",
        "id": "cpd20248",
        "inchikey": "AIKKULXCBHRFOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Formothion",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.14",
        "pkb": "1:14:-6.59",
        "smiles": "COP(=S)(OC)SCC(=O)N(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosmethilan",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosmethilan",
            "KEGG: C18989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H19ClNO3PS2",
        "id": "cpd20249",
        "inchikey": "MVBGKYGTNGPFHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "Fosmethilan",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-3.53",
        "smiles": "CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PB1-F2",
        "abstract_compound": null,
        "aliases": [
            "Name: PB1-F2",
            "KEGG: C18990"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20250",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PB1-F2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein P",
        "abstract_compound": null,
        "aliases": [
            "Name: Measles Phosphoprotein; Protein P",
            "KEGG: C18991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20251",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein P",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinylidene chloride-vinyl chloride copolymer",
        "abstract_compound": null,
        "aliases": [
            "Name: Saran; Vinylidene chloride-vinyl chloride copolymer",
            "KEGG: C18992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5Cl3",
        "id": "cpd20252",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Vinylidene chloride-vinyl chloride copolymer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Xylidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dimethyl-benzenamine; 2,5-Xylidine",
            "KEGG: C18993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.05,
        "deltagerr": 0.87,
        "formula": "C8H11N",
        "id": "cpd20253",
        "inchikey": "VOWZNBNDMFLQGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.0,
        "name": "2,5-Xylidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.65",
        "smiles": "Cc1ccc(C)c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Accessory protein p12I",
        "abstract_compound": null,
        "aliases": [
            "Name: Accessory protein p12I",
            "KEGG: C18994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20254",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Accessory protein p12I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P13 protein",
        "abstract_compound": null,
        "aliases": [
            "Name: P13 protein",
            "KEGG: C18995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20255",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "P13 protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Accessory protein p30II",
        "abstract_compound": null,
        "aliases": [
            "Name: Accessory protein p30II",
            "KEGG: C18996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20256",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Accessory protein p30II",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein C",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein C",
            "KEGG: C18997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20257",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein C",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-structural protein V",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-structural protein V",
            "KEGG: C18998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20258",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-structural protein V",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fosthietan",
        "abstract_compound": null,
        "aliases": [
            "Name: Fosthietan",
            "KEGG: C18999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO3PS2",
        "id": "cpd20259",
        "inchikey": "RHJOIOVESMTJEK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Fosthietan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-0.67",
        "smiles": "CCOP(=O)(N=C1SCS1)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPSP",
        "abstract_compound": null,
        "aliases": [
            "Name: IPSP",
            "KEGG: C19000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H21O3PS3",
        "id": "cpd20260",
        "inchikey": "KOTOUBGHZHWCCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "IPSP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-8.13",
        "smiles": "CCS(=O)CSP(=S)(OC(C)C)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isazofos",
        "abstract_compound": null,
        "aliases": [
            "Name: Isazofos",
            "KEGG: C19001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17ClN3O3PS",
        "id": "cpd20261",
        "inchikey": "XRHGWAGWAHHFLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Isazofos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-8.51;1:5:-2.90",
        "smiles": "CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iodofenphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodofenphos; Jodfenphos",
            "KEGG: C19002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8Cl2IO3PS",
        "id": "cpd20262",
        "inchikey": "LFVLUOAHQIVABZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Iodofenphos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leptophos",
        "abstract_compound": null,
        "aliases": [
            "Name: Leptophos",
            "KEGG: C19003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H10BrCl2O3PS",
        "id": "cpd20263",
        "inchikey": "RKAPJVXLWIATOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Leptophos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COP(=S)(Oc1ccccc1)Oc1cc(Cl)c(Br)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lythidathion",
        "abstract_compound": null,
        "aliases": [
            "Name: Lythidathion",
            "KEGG: C19004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N2O4PS3",
        "id": "cpd20264",
        "inchikey": "FPMIAGPUNXEUCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Lythidathion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-5.16",
        "smiles": "CCOc1nn(CSP(=S)(OC)OC)c(=O)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mecarphon",
        "abstract_compound": null,
        "aliases": [
            "Name: Mecarphon",
            "KEGG: C19005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14NO4PS2",
        "id": "cpd20265",
        "inchikey": "PUTUPQVEMBRCAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "Mecarphon",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.72",
        "pkb": "",
        "smiles": "COC(=O)N(C)C(=O)CSP(C)(=S)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Menazon",
        "abstract_compound": null,
        "aliases": [
            "Name: Menazon",
            "KEGG: C19006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N5O2PS2",
        "id": "cpd20266",
        "inchikey": "SUYHYHLFUHHVJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Menazon",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.45;1:12:16.78",
        "pkb": "1:2:-7.62;1:4:5.82;1:6:-0.84;1:7:-8.16;1:12:-8.16",
        "smiles": "COP(=S)(OC)SCc1nc(N)nc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mephosfolan",
        "abstract_compound": null,
        "aliases": [
            "Name: Mephosfolan",
            "KEGG: C19007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO3PS2",
        "id": "cpd20267",
        "inchikey": "LTQSAUHRSCMPLD-CMDGGOBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Mephosfolan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-0.34",
        "smiles": "CCOP(=O)(/N=C1\\SCC(C)S1)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mipafox",
        "abstract_compound": null,
        "aliases": [
            "Name: Mipafox",
            "KEGG: C19008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H16FN2OP",
        "id": "cpd20268",
        "inchikey": "UOSHUBFBCPGQAY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Mipafox",
        "notes": [
            "GC"
        ],
        "pka": "1:2:12.35",
        "pkb": "1:4:-2.11",
        "smiles": "CC(C)NP(=O)(F)NC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxydisulfoton",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxydisulfoton",
            "KEGG: C19009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H19O3PS3",
        "id": "cpd20269",
        "inchikey": "UPUGLJYNCXXUQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Oxydisulfoton",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-8.04",
        "smiles": "CCOP(=S)(OCC)SCCS(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenkapton",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenkapton",
            "KEGG: C19010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15Cl2O2PS3",
        "id": "cpd20270",
        "inchikey": "GGNLTHFTYNDYNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "Phenkapton",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosfolan",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosfolan",
            "KEGG: C19011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14NO3PS2",
        "id": "cpd20271",
        "inchikey": "ILBONRFSLATCRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Phosfolan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-0.36",
        "smiles": "CCOP(=O)(N=C1SCCS1)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pirimiphos-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pirimiphos-ethyl; Pirimiphosethyl",
            "KEGG: C19012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24N3O3PS",
        "id": "cpd20272",
        "inchikey": "TZBPRYIIJAJUOY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "Pirimiphos-ethyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:5.09;1:4:-1.49",
        "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propaphos",
        "abstract_compound": null,
        "aliases": [
            "Name: Propaphos",
            "KEGG: C19013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21O4PS",
        "id": "cpd20273",
        "inchikey": "PWYIUEFFPNVCMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Propaphos",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-9.17",
        "smiles": "CCCOP(=O)(OCCC)Oc1ccc(SC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prothoate",
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            "Name: Prothoate",
            "KEGG: C19014"
        ],
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        "deltagerr": 10000000.0,
        "formula": "C9H20NO3PS2",
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        "name": "Prothoate",
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        "pka": "1:12:15.88",
        "pkb": "1:14:-4.15",
        "smiles": "CCOP(=S)(OCC)SCC(=O)NC(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Schradan",
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        "aliases": [
            "Name: Octamethyl pyrophosphortetramide; Schradan",
            "KEGG: C19015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H24N4O3P2",
        "id": "cpd20275",
        "inchikey": "SZKKRCSOSQAJDE-UHFFFAOYSA-N",
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        "name": "Schradan",
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        "pkb": "",
        "smiles": "CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "Sulprofos",
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        "aliases": [
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            "KEGG: C19016"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C12H19O2PS3",
        "id": "cpd20276",
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        "pkb": "",
        "smiles": "CCCSP(=S)(OCC)Oc1ccc(SC)cc1",
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    },
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        "abbreviation": "TEPP",
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        "aliases": [
            "Name: TEPP; Tetraethyl pyrophosphate",
            "KEGG: C19017"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H20O7P2",
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        "name": "TEPP",
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        "pkb": "1:2:-9.08",
        "smiles": "CCOP(=O)(OCC)OP(=O)(OCC)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichloronat",
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            "Name: Trichloronat",
            "KEGG: C19018"
        ],
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        "deltagerr": 10000000.0,
        "formula": "C10H12Cl3O2PS",
        "id": "cpd20278",
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        "name": "Trichloronat",
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        "pkb": "",
        "smiles": "CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl",
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    },
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        "abbreviation": "Aramite",
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            "Name: Aramite",
            "KEGG: C19019"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23ClO4S",
        "id": "cpd20279",
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        "name": "Aramite",
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        "pka": "",
        "pkb": "1:11:-4.76;1:14:-5.61;1:18:-9.24",
        "smiles": "CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azothoate",
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            "Name: Azothoate",
            "KEGG: C19020"
        ],
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14ClN2O3PS",
        "id": "cpd20280",
        "inchikey": "DCEAEHHJGXAROU-WUKNDPDISA-N",
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        "name": "Azothoate",
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        "pka": "",
        "pkb": "1:7:-3.29;1:8:0.26",
        "smiles": "COP(=S)(OC)Oc1ccc(/N=N/c2ccc(Cl)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoximate",
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            "Name: Benzoximate",
            "KEGG: C19021"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.5,
        "formula": "C18H18ClNO5",
        "id": "cpd20281",
        "inchikey": "HOERQTQCTISLFR-UHFFFAOYSA-N",
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        "name": "Benzoximate",
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        "pkb": "1:12:-4.62;1:15:-5.24;1:18:-7.22",
        "smiles": "CCN(OC(=O)c1ccccc1)C(=O)c1c(OC)ccc(Cl)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Binapacryl",
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            "Name: Binapacryl",
            "KEGG: C19022"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18N2O6",
        "id": "cpd20282",
        "inchikey": "ZRDUSMYWDRPZRM-UHFFFAOYSA-N",
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        "name": "Binapacryl",
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            "EQ"
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        "pka": "1:3:19.46",
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        "smiles": "CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorfenethol",
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        "aliases": [
            "Name: Chlorfenethol",
            "KEGG: C19023"
        ],
        "charge": 0,
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        "deltagerr": 0.92,
        "formula": "C14H12Cl2O",
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        "name": "Chlorfenethol",
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            "EQU"
        ],
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        "pkb": "1:16:-3.44",
        "smiles": "CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorfenson",
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            "Name: Chlorfenson",
            "KEGG: C19024"
        ],
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        "deltagerr": 10000000.0,
        "formula": "C12H8Cl2O3S",
        "id": "cpd20284",
        "inchikey": "RZXLPPRPEOUENN-UHFFFAOYSA-N",
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        "name": "Chlorfenson",
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        "pkb": "",
        "smiles": "O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorfensulphide",
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        "aliases": [
            "Name: Azosulfide; Chlorfensulphide",
            "KEGG: C19025"
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        "comprised_of": null,
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        "deltagerr": 6.91,
        "formula": "C12H6Cl4N2S",
        "id": "cpd20285",
        "inchikey": "JKVBWACRUUUEAR-ISLYRVAYSA-N",
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        "name": "Chlorfensulphide",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-9.53;1:11:-2.99",
        "smiles": "Clc1ccc(S/N=N/c2cc(Cl)c(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloromethiuron",
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            "Name: Chloromethiuron",
            "KEGG: C19026"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13ClN2S",
        "id": "cpd20286",
        "inchikey": "IBZZDPVVVSNQOY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Chloromethiuron",
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        "pkb": "",
        "smiles": "Cc1cc(Cl)ccc1NC(=S)N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloropropylate",
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            "Name: Chloropropylate",
            "KEGG: C19027"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.08,
        "formula": "C17H16Cl2O3",
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        "is_cofactor": 0,
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        "name": "Chloropropylate",
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            "EQU"
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        "pka": "1:16:10.99",
        "pkb": "1:16:-4.55;1:20:-7.56",
        "smiles": "CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dialifor",
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            "KEGG: C19028"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17ClNO4PS2",
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        "name": "Dialifor",
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        "pka": "",
        "pkb": "1:10:-6.92",
        "smiles": "CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenazaflor",
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        "aliases": [
            "Name: Fenazaflor; Tarzol",
            "KEGG: C19029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H7Cl2F3N2O2",
        "id": "cpd20289",
        "inchikey": "ISVQSVPUDBVFFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "name": "Fenazaflor",
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-0.54",
        "smiles": "O=C(Oc1ccccc1)n1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenson",
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        "aliases": [
            "Name: Fenson",
            "KEGG: C19030"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9ClO3S",
        "id": "cpd20290",
        "inchikey": "SPJOZZSIXXJYBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 268.0,
        "name": "Fenson",
        "notes": [
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        "pkb": "",
        "smiles": "O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluenetil",
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        "aliases": [
            "Name: Fluenetil",
            "KEGG: C19031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H15FO2",
        "id": "cpd20291",
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        "name": "Fluenetil",
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        ],
        "pka": "",
        "pkb": "1:19:-7.09",
        "smiles": "O=C(Cc1ccc(-c2ccccc2)cc1)OCCF",
        "source": "Primary Database"
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    {
        "abbreviation": "Tetrasul",
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            "Name: Tetrasul",
            "KEGG: C19032"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.22,
        "formula": "C12H6Cl4S",
        "id": "cpd20292",
        "inchikey": "QUWSDLYBOVGOCW-UHFFFAOYSA-N",
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        "name": "Tetrasul",
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbon disulfide",
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            "Name: CS2; Carbon disulfide; carbon disulfide",
            "KEGG: C19033",
            "MetaCyc: CPD-844"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CS2",
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        "name": "Carbon disulfide",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "S=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dichloropropane",
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        "aliases": [
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            "KEGG: C19034"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 0.71,
        "formula": "C3H6Cl2",
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        "linked_compound": null,
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        "name": "1,2-Dichloropropane",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(Cl)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diamidafos",
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        "aliases": [
            "Name: Diamidafos; Nellite",
            "KEGG: C19035"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13N2O2P",
        "id": "cpd20295",
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        "mass": 200.0,
        "name": "Diamidafos",
        "notes": [
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        "pka": "1:9:11.61;1:11:18.77",
        "pkb": "",
        "smiles": "CNP(=O)(NC)Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thionazin",
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        "aliases": [
            "Name: Thionazin",
            "KEGG: C19036"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13N2O3PS",
        "id": "cpd20296",
        "inchikey": "IRVDMKJLOCGUBJ-UHFFFAOYSA-N",
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        "mass": 248.0,
        "name": "Thionazin",
        "notes": [
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        "pka": "",
        "pkb": "1:3:-2.95;1:6:-0.28",
        "smiles": "CCOP(=S)(OCC)Oc1cnccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloromebuform",
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        "aliases": [
            "Name: Chloromebuform",
            "KEGG: C19037"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 75.47,
        "deltagerr": 3.57,
        "formula": "C13H20ClN2",
        "id": "cpd20297",
        "inchikey": "OUDYXRYNDPEKLK-XNTDXEJSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 238.0,
        "name": "Chloromebuform",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:9:8.88;1:11:-7.33",
        "smiles": "CCCCN(C)/C=[NH+]/c1ccc(Cl)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinex",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinex",
            "KEGG: C19038"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N2O5",
        "id": "cpd20298",
        "inchikey": "QJYHUJAGJUHXJN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 266.0,
        "name": "Dinex",
        "notes": [
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        "pka": "1:19:5.07",
        "pkb": "1:19:-7.66",
        "smiles": "O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonoben",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonoben",
            "KEGG: C19039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.18,
        "deltagerr": 9.99,
        "formula": "C18H22N2O",
        "id": "cpd20299",
        "inchikey": "MZOPWQKISXCCTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Malonoben",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.79",
        "pkb": "1:11:-6.79",
        "smiles": "CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium hexafluorosilicate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium hexafluorosilicate",
            "KEGG: C19040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "F6Na2Si",
        "id": "cpd20300",
        "inchikey": "TWGUZEUZLCYTCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium hexafluorosilicate",
        "notes": [
            "GC"
        ],
        "pka": "2:1:3.09;3:1:3.09",
        "pkb": "",
        "smiles": "[Si-2](F)(F)(F)(F)(F)F.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flubenzimine",
        "abstract_compound": null,
        "aliases": [
            "Name: Flubenzimine",
            "KEGG: C19041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H10F6N4S",
        "id": "cpd20301",
        "inchikey": "KVKHBPGBGOVMBN-PWLVHAGJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Flubenzimine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:2.94",
        "smiles": "FC(F)(F)/N=C1\\S/C(=N\\C(F)(F)F)N(c2ccccc2)\\C1=N\\c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kinoprene",
        "abstract_compound": null,
        "aliases": [
            "Name: Kinoprene",
            "KEGG: C19042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.39,
        "deltagerr": 5.42,
        "formula": "C18H28O2",
        "id": "cpd20302",
        "inchikey": "FZRBKIRIBLNOAM-WHVZTFIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Kinoprene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-6.84",
        "smiles": "C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allidochlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Allidochlor",
            "KEGG: C19043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.67,
        "deltagerr": 1.79,
        "formula": "C8H12ClNO",
        "id": "cpd20303",
        "inchikey": "MDBGGTQNNUOQRC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Allidochlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.58",
        "smiles": "C=CCN(CC=C)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoylprop-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoylprop-ethyl",
            "KEGG: C19044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.68,
        "deltagerr": 1.84,
        "formula": "C18H17Cl2NO3",
        "id": "cpd20304",
        "inchikey": "SLCGUGMPSUYJAY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "Benzoylprop-ethyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-3.18;1:16:-7.36",
        "smiles": "CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butenachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Butenachlor",
            "KEGG: C19045"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.93,
        "deltagerr": 2.1,
        "formula": "C17H24ClNO2",
        "id": "cpd20305",
        "inchikey": "HZDIJTXDRLNTIS-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Butenachlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.60",
        "pkb": "1:11:-6.46;1:15:-4.26",
        "smiles": "C/C=C/COCN(C(=O)CCl)c1c(CC)cccc1CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloranocryl",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloranocryl",
            "KEGG: C19046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.88,
        "deltagerr": 0.7,
        "formula": "C10H9Cl2NO",
        "id": "cpd20306",
        "inchikey": "VCBRBUKGTWLJOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Chloranocryl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.12",
        "pkb": "1:13:-1.44",
        "smiles": "C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isocarbamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isocarbamid",
            "KEGG: C19047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.92,
        "deltagerr": 2.02,
        "formula": "C8H15N3O2",
        "id": "cpd20307",
        "inchikey": "SBYAVOHNDJTVPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "Isocarbamid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.63;1:8:13.74",
        "pkb": "1:6:-7.00",
        "smiles": "CC(C)CNC(=O)N1CCNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinonamid",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinonamid",
            "KEGG: C19048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.32,
        "deltagerr": 2.2,
        "formula": "C12H6Cl3NO3",
        "id": "cpd20308",
        "inchikey": "ZIEWAMOXCOLNSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Quinonamid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:12.09;1:15:17.16",
        "pkb": "1:11:-9.62;1:12:-7.74",
        "smiles": "O=C1C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cypromid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cypromid",
            "KEGG: C19049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.54,
        "deltagerr": 1.66,
        "formula": "C10H9Cl2NO",
        "id": "cpd20309",
        "inchikey": "PLQDLOBGKJCDSZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Cypromid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.73",
        "pkb": "1:12:-3.87",
        "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delachlor",
        "abstract_compound": null,
        "aliases": [
            "Name: Delachlor",
            "KEGG: C19050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.13,
        "deltagerr": 1.98,
        "formula": "C15H22ClNO2",
        "id": "cpd20310",
        "inchikey": "BIQOEDQVNIYWPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Delachlor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.60",
        "pkb": "1:9:-4.23;1:16:-6.45",
        "smiles": "Cc1cccc(C)c1N(COCC(C)C)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethatyl-ethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Diethatyl-ethyl",
            "KEGG: C19051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.16,
        "deltagerr": 1.95,
        "formula": "C16H22ClNO3",
        "id": "cpd20311",
        "inchikey": "WFKSADNZWSKCRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Diethatyl-ethyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.72",
        "pkb": "1:16:-7.43;1:20:-6.44",
        "smiles": "CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flamprop",
        "abstract_compound": null,
        "aliases": [
            "Name: Flamprop",
            "KEGG: C19052"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 24.94,
        "deltagerr": 1.82,
        "formula": "C16H12ClFNO3",
        "id": "cpd20312",
        "inchikey": "YQVMVCCFZCMYQB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "Flamprop",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:3.55",
        "pkb": "1:15:-3.16",
        "smiles": "CC(C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Monalide",
        "abstract_compound": null,
        "aliases": [
            "Name: Monalide",
            "KEGG: C19053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.73,
        "deltagerr": 1.23,
        "formula": "C13H18ClNO",
        "id": "cpd20313",
        "inchikey": "KXGYBSNVFXBPNO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "Monalide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.85",
        "pkb": "1:13:-2.78",
        "smiles": "CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perfluidone",
        "abstract_compound": null,
        "aliases": [
            "Name: Perfluidone",
            "KEGG: C19054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12F3NO4S2",
        "id": "cpd20314",
        "inchikey": "FLRVXUUPNBCDRY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "Perfluidone",
        "notes": [
            "GC"
        ],
        "pka": "1:17:2.50",
        "pkb": "",
        "smiles": "Cc1cc(S(=O)(=O)c2ccccc2)ccc1[N-]S(=O)(=O)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexaflurate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexaflurate; Potassium hexafluoroarsenate",
            "KEGG: C19055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "AsF6K",
        "id": "cpd20315",
        "inchikey": "DITNVAZRXJOPSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hexaflurate",
        "notes": [
            "GC"
        ],
        "pka": "2:1:3.09",
        "pkb": "",
        "smiles": "F[As-](F)(F)(F)(F)F.[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloramben",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloramben",
            "KEGG: C19056"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.34,
        "deltagerr": 0.65,
        "formula": "C7H4Cl2NO2",
        "id": "cpd20316",
        "inchikey": "HSSBORCLYSCBJR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Chloramben",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:19.44;1:11:3.60",
        "pkb": "1:9:1.29",
        "smiles": "Nc1cc(Cl)cc(C(=O)[O-])c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricamba",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricamba",
            "KEGG: C19057"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.83,
        "deltagerr": 0.96,
        "formula": "C8H4Cl3O3",
        "id": "cpd20317",
        "inchikey": "WCLDITPGPXSPGV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Tricamba",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.37",
        "pkb": "1:13:-4.95",
        "smiles": "COc1c(Cl)cc(Cl)c(Cl)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzthiazuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzthiazuron",
            "KEGG: C19058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.25,
        "deltagerr": 2.11,
        "formula": "C9H9N3OS",
        "id": "cpd20318",
        "inchikey": "DTCJYIIKPVRVDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Benzthiazuron",
        "notes": [
            "GC"
        ],
        "pka": "1:10:7.81",
        "pkb": "1:7:-0.75;1:14:-7.82",
        "smiles": "CNC(=O)Nc1nc2ccccc2s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Barban",
        "abstract_compound": null,
        "aliases": [
            "Name: Barban",
            "KEGG: C19059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.88,
        "deltagerr": 4.82,
        "formula": "C11H9Cl2NO2",
        "id": "cpd20319",
        "inchikey": "MCOQHIWZJUDQIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "Barban",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.86",
        "pkb": "1:8:-1.15",
        "smiles": "O=C(Nc1cccc(Cl)c1)OCC#CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorbufam",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorbufam",
            "KEGG: C19060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.87,
        "deltagerr": 5.42,
        "formula": "C11H10ClNO2",
        "id": "cpd20320",
        "inchikey": "ULBXWWGWDPVHAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "Chlorbufam",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.85",
        "pkb": "1:8:-1.17",
        "smiles": "C#CC(C)OC(=O)Nc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenisopham",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenisopham",
            "KEGG: C19061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.33,
        "deltagerr": 2.33,
        "formula": "C19H22N2O4",
        "id": "cpd20321",
        "inchikey": "PWEOEHNGYFXZLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Phenisopham",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:12.83",
        "pkb": "1:9:-1.49;1:12:-1.17",
        "smiles": "CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SWEP",
        "abstract_compound": null,
        "aliases": [
            "Name: SWEP",
            "KEGG: C19062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.95,
        "deltagerr": 1.57,
        "formula": "C8H7Cl2NO2",
        "id": "cpd20322",
        "inchikey": "WOZQBERUBLYCEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "SWEP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.93",
        "pkb": "1:9:-1.10",
        "smiles": "COC(=O)Nc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopropalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopropalin",
            "KEGG: C19063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23N3O4",
        "id": "cpd20323",
        "inchikey": "NEKOXWSIMFDGMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "Isopropalin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-4.47",
        "smiles": "CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitralin",
            "KEGG: C19064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H19N3O6S",
        "id": "cpd20324",
        "inchikey": "UMKANAFDOQQUKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.0,
        "name": "Nitralin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.60;1:21:16.14",
        "pkb": "1:13:-6.99",
        "smiles": "CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Profluralin",
        "abstract_compound": null,
        "aliases": [
            "Name: Profluralin",
            "KEGG: C19065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H16F3N3O4",
        "id": "cpd20325",
        "inchikey": "ITVQAKZNYJEWKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "Profluralin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-5.30",
        "smiles": "CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlomethoxyfen",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlomethoxyfen",
            "KEGG: C19066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H9Cl2NO4",
        "id": "cpd20326",
        "inchikey": "DXXVCXKMSWHGTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Chlomethoxyfen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-3.73;1:16:-5.03",
        "smiles": "COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium cyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium cyanate",
            "KEGG: C19067"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.3,
        "deltagerr": 5.01,
        "formula": "CKNO",
        "id": "cpd20327",
        "inchikey": "GKKCIDNWFBPDBW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Potassium cyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-1.29;2:1:3.09",
        "pkb": "1:3:-9.93",
        "smiles": "N#C[O-].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medinoterb acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Medinoterb acetate",
            "KEGG: C19068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16N2O6",
        "id": "cpd20328",
        "inchikey": "GZJNBGYLANALSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Medinoterb acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.95",
        "pkb": "1:21:-7.16",
        "smiles": "CC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C)c1C(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromofenoxim",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromofenoxim",
            "KEGG: C19069"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H6Br2N3O6",
        "id": "cpd20329",
        "inchikey": "XTFNPKDYCLFGPV-OMCISZLKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "Bromofenoxim",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.24;1:22:6.31",
        "pkb": "1:14:0.80;1:22:-7.43",
        "smiles": "O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clofop",
        "abstract_compound": null,
        "aliases": [
            "Name: Clofop",
            "KEGG: C19070"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 8.82,
        "deltagerr": 1.93,
        "formula": "C15H12ClO4",
        "id": "cpd20330",
        "inchikey": "MVJSHNOLKGWVHY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "Clofop",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:3.11",
        "pkb": "1:7:-3.67;1:15:-4.96",
        "smiles": "CC(Oc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disul",
        "abstract_compound": null,
        "aliases": [
            "Name: Disul",
            "KEGG: C19071"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -155.08,
        "deltagerr": 1.57,
        "formula": "C8H7Cl2O5S",
        "id": "cpd20331",
        "inchikey": "HJEINPVZRDJRBY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Disul",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:-2.71",
        "pkb": "1:9:-4.91",
        "smiles": "O=S(=O)([O-])OCCOc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erbon",
        "abstract_compound": null,
        "aliases": [
            "Name: Erbon",
            "KEGG: C19072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.77,
        "deltagerr": 1.56,
        "formula": "C11H9Cl5O3",
        "id": "cpd20332",
        "inchikey": "KMHZPJNVPCAUMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Erbon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.91;1:15:-7.49",
        "smiles": "CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoxapyrifop",
        "abstract_compound": null,
        "aliases": [
            "Name: Isoxapyrifop",
            "KEGG: C19073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.38,
        "deltagerr": 3.51,
        "formula": "C17H16Cl2N2O4",
        "id": "cpd20333",
        "inchikey": "ANFHKXSOSRDDRQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Isoxapyrifop",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.63",
        "pkb": "1:6:-0.61;1:7:-9.49;1:16:-5.12;1:22:-4.47",
        "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buturon",
        "abstract_compound": null,
        "aliases": [
            "Name: Buturon",
            "KEGG: C19074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.22,
        "deltagerr": 5.56,
        "formula": "C12H13ClN2O",
        "id": "cpd20334",
        "inchikey": "BYYMILHAKOURNM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Buturon",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.31",
        "pkb": "1:11:-3.61",
        "smiles": "C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroxuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroxuron",
            "KEGG: C19075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.86,
        "deltagerr": 2.41,
        "formula": "C15H15ClN2O2",
        "id": "cpd20335",
        "inchikey": "IUNBHEGRIBDSIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Chloroxuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.02",
        "pkb": "1:7:-4.02;1:19:-3.14",
        "smiles": "CN(C)C(=O)Nc1cccc(Oc2ccc(Cl)cc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Difenoxuron",
        "abstract_compound": null,
        "aliases": [
            "Name: Difenoxuron",
            "KEGG: C19076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.18,
        "deltagerr": 2.83,
        "formula": "C16H18N2O3",
        "id": "cpd20336",
        "inchikey": "YJVUGZMEFMKALF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Difenoxuron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.02",
        "pkb": "1:7:-3.96;1:14:-4.89;1:19:-3.13",
        "smiles": "COc1ccc(Oc2cccc(NC(=O)N(C)C)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenuron-TCA",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenuron TCA; Fenuron-TCA",
            "KEGG: C19077"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 128.13,
        "deltagerr": 2.16,
        "formula": "C11H12Cl3N2O3",
        "id": "cpd20337",
        "inchikey": "XDWSZOWLJIWERG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fenuron-TCA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.47;2:3:1.72",
        "pkb": "1:10:-3.17",
        "smiles": "CN(C)C(=O)Nc1ccccc1.O=C([O-])C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA with a 3' cytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA with a 3' cytidine",
            "KEGG: C19078"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27N3O17P2R2",
        "id": "cpd20338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA with a 3' cytidine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone; (4R)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one",
            "KEGG: C19079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.28,
        "deltagerr": 1.19,
        "formula": "C10H16O3",
        "id": "cpd20339",
        "inchikey": "ZZVPZXLETLTSEB-HNHGDDPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.18",
        "pkb": "1:7:-4.03;1:11:-7.13",
        "smiles": "C=C(C)[C@@H]1CCC(C)(O)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA with a 3' CC end",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA with a 3' CC; tRNA with a 3' CC end",
            "KEGG: C19080"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H38N6O24P3R2",
        "id": "cpd20340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA with a 3' CC end",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-Limonene-1,2-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-Limonene-1,2-epoxide",
            "KEGG: C19081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd20341",
        "inchikey": "CCEFMUBVSUDRLG-IDKOKCKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(4S)-Limonene-1,2-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.22",
        "smiles": "C=C(C)[C@H]1CCC2(C)OC2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2R,4S)-Limonene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R,4S)-Limonene-1,2-diol; (1R,2R,4S)-Menth-8-ene-1,2-diol; (1R,2R,4S)-limonene-1,2-diol; (1S,2S,4R)-menth-8-ene-1,2-diol",
            "KEGG: C19082",
            "MetaCyc: CPD-10055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.15,
        "deltagerr": 1.74,
        "formula": "C10H18O2",
        "id": "cpd20342",
        "inchikey": "WKZWTZTZWGWEGE-IVZWLZJFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "(1R,2R,4S)-Limonene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.14;1:9:13.73",
        "pkb": "1:7:-3.21;1:9:-3.24",
        "smiles": "C=C(C)[C@H]1CC[C@@](C)(O)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,4S)-1-Hydroxy-2-oxolimonene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,4S)-1-Hydroxy-2-oxolimonene; (1R,4S)-1-hydroxy-2-oxolimonene; (1R,4S)-1-hydroxymenth-8-en-2-one; (1S,4R)-1-hydroxymenth-8-en-2-one",
            "KEGG: C19083",
            "MetaCyc: CPD-10058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.62,
        "deltagerr": 1.77,
        "formula": "C10H16O2",
        "id": "cpd20343",
        "inchikey": "JEQLRDRDFLXSHY-WCBMZHEXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(1R,4S)-1-Hydroxy-2-oxolimonene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.27",
        "pkb": "1:7:-3.55;1:10:-8.02",
        "smiles": "C=C(C)[C@H]1CC[C@@](C)(O)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6S)-3-isopropenyl-4-hydroxy-hexano-6-lactone; (4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone; (4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one; (4S)-7-hydroxy-4-isoprenyl-7-methyl-2-oxo-oxepanone; (4S)-7-hydroxy-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one",
            "KEGG: C19084",
            "MetaCyc: CPD-10060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.28,
        "deltagerr": 1.19,
        "formula": "C10H16O3",
        "id": "cpd20344",
        "inchikey": "ZZVPZXLETLTSEB-PEHGTWAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "(4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.18",
        "pkb": "1:8:-4.03;1:10:-7.13",
        "smiles": "C=C(C)[C@H]1CCC(C)(O)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA with a 3' CCA end",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA with a 3' CCA end",
            "KEGG: C19085"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H49N11O30P4R2",
        "id": "cpd20345",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "smiles": "CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1",
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        "mass": 198.0,
        "name": "Cycluron",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.83",
        "pkb": "1:13:-0.90",
        "smiles": "CN(C)C(=O)NC1CCCCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isonoruron",
        "abstract_compound": null,
        "aliases": [
            "Name: Isonoruron",
            "KEGG: C19110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22N2O",
        "id": "cpd20370",
        "inchikey": "QOBMKVRRANLSMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 222.0,
        "name": "Isonoruron",
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            "GC",
            "EQ"
        ],
        "pka": "1:4:15.58",
        "pkb": "1:15:-0.61",
        "smiles": "CN(C)C(=O)NC1CCC2C3CCC(C3)C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Noruron",
        "abstract_compound": null,
        "aliases": [
            "Name: Noruron",
            "KEGG: C19111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22N2O",
        "id": "cpd20371",
        "inchikey": "YGLMVCVJLXREAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 222.0,
        "name": "Noruron",
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            "GC",
            "EQ"
        ],
        "pka": "1:4:15.58",
        "pkb": "1:5:-0.61",
        "smiles": "CN(C)C(=O)NC1CC2CC1C1CCCC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Buthidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Buthidazole",
            "KEGG: C19112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.95,
        "deltagerr": 2.22,
        "formula": "C10H16N4O2S",
        "id": "cpd20372",
        "inchikey": "SWMGXKSQWDSBKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Buthidazole",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.69",
        "pkb": "1:2:-0.40;1:15:-8.20;1:17:-3.81",
        "smiles": "CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium carbimide",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium carbimide",
            "KEGG: C19113"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 11.54,
        "deltagerr": 4.93,
        "formula": "CH2CaN2",
        "id": "cpd20373",
        "inchikey": "STRTXDFFNXSZQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium carbimide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.87;2:1:3.09",
        "pkb": "",
        "smiles": "N#CN.[Ca+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorfenac",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorfenac",
            "KEGG: C19114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -23.74,
        "deltagerr": 0.41,
        "formula": "C8H4Cl3O2",
        "id": "cpd20374",
        "inchikey": "QZXCCPZJCKEPSA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "Chlorfenac",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.00",
        "pkb": "",
        "smiles": "O=C([O-])Cc1c(Cl)ccc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorfenprop-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorfenprop-methyl",
            "KEGG: C19115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.44,
        "deltagerr": 0.77,
        "formula": "C10H10Cl2O2",
        "id": "cpd20375",
        "inchikey": "YJKIALIXRCSISK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Chlorfenprop-methyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.25",
        "smiles": "COC(=O)C(Cl)Cc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Credazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Credazine",
            "KEGG: C19116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.24,
        "deltagerr": 1.79,
        "formula": "C11H10N2O",
        "id": "cpd20376",
        "inchikey": "DNPSYFHJYIRREW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Credazine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:1.03;1:7:-7.87",
        "smiles": "Cc1ccccc1Oc1cccnn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyometrinil",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyometrinil",
            "KEGG: C19117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.53,
        "deltagerr": 10.41,
        "formula": "C10H7N3O",
        "id": "cpd20377",
        "inchikey": "PYKLUAIDKVVEOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "Cyometrinil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-0.15",
        "smiles": "N#CCON=C(C#N)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimexano",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimexano",
            "KEGG: C19118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O2S4",
        "id": "cpd20378",
        "inchikey": "FVCPXLWAKNJIKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 214.0,
        "name": "Dimexano",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-5.09",
        "smiles": "COC(=S)SSC(=S)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinoseb acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinoseb acetate",
            "KEGG: C19119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14N2O6",
        "id": "cpd20379",
        "inchikey": "RDJTWDKSYLLHRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Dinoseb acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.48",
        "pkb": "1:20:-7.16",
        "smiles": "CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dixanthogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Dixanthogen; EXD",
            "KEGG: C19120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O2S4",
        "id": "cpd20380",
        "inchikey": "FVIGODVHAVLZOO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Dixanthogen",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-5.10",
        "smiles": "CCOC(=S)SSC(=S)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fenthiaprop",
        "abstract_compound": null,
        "aliases": [
            "Name: Fenthiaprop",
            "KEGG: C19121"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.91,
        "deltagerr": 2.3,
        "formula": "C16H11ClNO4S",
        "id": "cpd20381",
        "inchikey": "WHWHBAUZDPEHEM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "Fenthiaprop",
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            "GC",
            "EQ"
        ],
        "pka": "1:10:3.17",
        "pkb": "1:7:-4.90;1:13:-7.83;1:15:-0.54",
        "smiles": "CC(Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexachloroacetone",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexachloroacetone",
            "KEGG: C19122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.87,
        "deltagerr": 1.29,
        "formula": "C3Cl6O",
        "id": "cpd20382",
        "inchikey": "DOJXGHGHTWFZHK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Hexachloroacetone",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-9.50",
        "smiles": "O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Methazole",
            "KEGG: C19123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.35,
        "deltagerr": 2.15,
        "formula": "C9H6Cl2N2O3",
        "id": "cpd20383",
        "inchikey": "LRUUNMYPIBZBQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Methazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methoxyphenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxy-3,3'-dimethylbenzophenone; Methoxyphenone",
            "KEGG: C19124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.35,
        "deltagerr": 1.68,
        "formula": "C16H16O2",
        "id": "cpd20384",
        "inchikey": "BWPYBAJTDILQPY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "Methoxyphenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-7.47;1:17:-4.84",
        "smiles": "COc1ccc(C(=O)c2cccc(C)c2)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphthalic anhydride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-Naphthalic anhydride; Naphthalic anhydride",
            "KEGG: C19125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H6O3",
        "id": "cpd20385",
        "inchikey": "GRSMWKLPSNHDHA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Naphthalic anhydride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-6.86;1:15:-9.87",
        "smiles": "O=C1OC(=O)c2cccc3cccc1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxapyrazon",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxapyrazon",
            "KEGG: C19126"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H7BrN3O4",
        "id": "cpd20386",
        "inchikey": "XRGQIRXQFSJBKJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Oxapyrazon",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.12;1:10:1.72",
        "pkb": "1:6:-6.67",
        "smiles": "O=C([O-])C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Proxan",
        "abstract_compound": null,
        "aliases": [
            "Name: Proxan",
            "KEGG: C19127"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7OS2",
        "id": "cpd20387",
        "inchikey": "UOJYYXATTMQQNA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Proxan",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.13",
        "pkb": "",
        "smiles": "CC(C)OC(=S)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pydanon",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexahydro-4-hydroxy-3,6-dioxopyridazine-4-acetic acid; Pydanon",
            "KEGG: C19128"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.02,
        "deltagerr": 1.63,
        "formula": "C6H7N2O5",
        "id": "cpd20388",
        "inchikey": "BKVRQJSQZDTXCG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "Pydanon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.25;1:6:12.06;1:10:13.45;1:12:3.73",
        "pkb": "1:8:-6.63;1:10:-4.00",
        "smiles": "O=C([O-])CC1(O)CC(=O)NNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terbucarb",
        "abstract_compound": null,
        "aliases": [
            "Name: Terbucarb",
            "KEGG: C19129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.4,
        "deltagerr": 1.82,
        "formula": "C17H27NO2",
        "id": "cpd20389",
        "inchikey": "PNRAZZZISDRWMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Terbucarb",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.77",
        "pkb": "",
        "smiles": "CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tridiphane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,5-dichlorophenyl)-2-(2,2,2-trichloroethyl)oxirane; Tridiphane; tridiphane",
            "KEGG: C19130",
            "MetaCyc: CPD-20017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.83,
        "deltagerr": 1.17,
        "formula": "C10H7Cl5O",
        "id": "cpd20390",
        "inchikey": "IBZHOAONZVJLOB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Tridiphane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-4.24",
        "smiles": "Clc1cc(Cl)cc(C2(CC(Cl)(Cl)Cl)CO2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Etacelasil",
        "abstract_compound": null,
        "aliases": [
            "Name: Alsol; Etacelasil",
            "KEGG: C19131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H25ClO6Si",
        "id": "cpd20391",
        "inchikey": "SLZWEMYSYKOWCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Etacelasil",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:3:-3.84;1:4:-4.89;1:5:-5.57;1:8:-3.41;1:11:-4.16;1:16:-4.49",
        "smiles": "COCCO[Si](CCCl)(OCCOC)OCCOC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyphosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyphosine",
            "KEGG: C19132"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -472.74,
        "deltagerr": 1.49,
        "formula": "C4H7NO8P2",
        "id": "cpd20392",
        "inchikey": "OXHDYFKENBXUEM-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Glyphosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:0.51;1:8:7.88;1:11:1.11;1:12:8.51;1:14:3.12",
        "pkb": "1:1:5.79",
        "smiles": "O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piproctanyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Piproctanyl",
            "KEGG: C19133"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36N",
        "id": "cpd20393",
        "inchikey": "NTHCPJMKRGXODE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "Piproctanyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC[N+]1(CCC(C)CCCC(C)C)CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Heptopargil",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptopargil",
            "KEGG: C19134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.33,
        "deltagerr": 8.98,
        "formula": "C13H19NO",
        "id": "cpd20394",
        "inchikey": "RYOCQKYEVIJALB-SDNWHVSQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "Heptopargil",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:3.09",
        "smiles": "C#CCO/N=C1\\CC2CCC1(C)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triapenthenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Triapenthenol",
            "KEGG: C19135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.4,
        "deltagerr": 2.04,
        "formula": "C15H25N3O",
        "id": "cpd20395",
        "inchikey": "CNFMJLVJDNGPHR-UKTHLTGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.0,
        "name": "Triapenthenol",
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            "GC"
        ],
        "pka": "1:12:13.68",
        "pkb": "1:12:-3.38;1:16:-7.84;1:18:1.59",
        "smiles": "CC(C)(C)C(O)/C(=C\\C1CCCCC1)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ANTU",
        "abstract_compound": null,
        "aliases": [
            "Name: ANTU; alpha-Naphthylthiourea",
            "KEGG: C19136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10N2S",
        "id": "cpd20396",
        "inchikey": "PIVQQUNOTICCSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "name": "ANTU",
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            "GC"
        ],
        "pka": "1:11:18.14;1:13:13.79",
        "pkb": "",
        "smiles": "NC(=S)Nc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisthiosemi",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisthiosemi",
            "KEGG: C19137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H10N6S2",
        "id": "cpd20397",
        "inchikey": "JKSKMVKDSOOOFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Bisthiosemi",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.03;1:3:18.10;1:7:18.72;1:9:14.63",
        "pkb": "1:4:1.81;1:6:-0.13",
        "smiles": "NC(=S)NNCNNC(N)=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Crimidine",
            "KEGG: C19138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.02,
        "deltagerr": 2.01,
        "formula": "C7H10ClN3",
        "id": "cpd20398",
        "inchikey": "HJIUPFPIEBPYIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Crimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-2.17;1:3:3.35",
        "smiles": "Cc1cc(N(C)C)nc(Cl)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norbormide",
        "abstract_compound": null,
        "aliases": [
            "Name: Norbormide",
            "KEGG: C19139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H25N3O3",
        "id": "cpd20399",
        "inchikey": "DNTHHIVFNQZZRD-RQZHXJHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "Norbormide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.40;1:27:12.25",
        "pkb": "1:9:3.64;1:25:-6.13;1:27:-4.00;1:39:4.25",
        "smiles": "O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(/C3=C(\\c3ccccc3)c3ccccn3)C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosacetim",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosacetim",
            "KEGG: C19140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13Cl2N2O2PS",
        "id": "cpd20400",
        "inchikey": "XIBXUAZIZXDFTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Phosacetim",
        "notes": [
            "GC"
        ],
        "pka": "1:2:11.01",
        "pkb": "1:22:5.77",
        "smiles": "CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pindone",
        "abstract_compound": null,
        "aliases": [
            "Name: Pindone",
            "KEGG: C19141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -57.43,
        "deltagerr": 1.63,
        "formula": "C14H13O3",
        "id": "cpd20401",
        "inchikey": "UHKWVLKCARFEPF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Pindone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.06",
        "pkb": "1:10:-7.37;1:11:-9.13;1:14:-8.24",
        "smiles": "CC(C)(C)C(=O)[C-]1C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Butopyronoxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Butopyronoxyl",
            "KEGG: C19142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.2,
        "deltagerr": 1.36,
        "formula": "C12H18O4",
        "id": "cpd20402",
        "inchikey": "OKIJSNGRQAOIGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Butopyronoxyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.82",
        "pkb": "1:6:-5.05;1:13:-9.34;1:16:-7.97",
        "smiles": "CCCCOC(=O)C1=CC(=O)CC(C)(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibutyl succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibutyl succinate",
            "KEGG: C19143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.44,
        "deltagerr": 1.06,
        "formula": "C12H22O4",
        "id": "cpd20403",
        "inchikey": "YUXIBTJKHLUKBD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "Dibutyl succinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-6.74;1:15:-7.36",
        "smiles": "CCCCOC(=O)CCC(=O)OCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trifenmorph",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Tritylmorpholine; Trifenmorph",
            "KEGG: C19144"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 321.02,
        "deltagerr": 3.9,
        "formula": "C23H24NO",
        "id": "cpd20404",
        "inchikey": "ZJMLMBICUVVJDX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "Trifenmorph",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:7.53;1:8:-8.32",
        "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)[NH+]2CCOCC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propyl isome",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-Tetrahydro-3-methyl-6,7-methylenebisoxynaphthalene-1,2-dicarboxylic acid dipropyl; Propyl isome",
            "KEGG: C19145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.64,
        "deltagerr": 3.05,
        "formula": "C20H26O6",
        "id": "cpd20405",
        "inchikey": "UEKQGZQLUMSLNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "Propyl isome",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:19.97",
        "pkb": "1:11:-5.60;1:13:-4.74;1:21:-7.44;1:25:-6.83",
        "smiles": "CCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesamex",
        "abstract_compound": null,
        "aliases": [
            "Name: Sesamex",
            "KEGG: C19146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.66,
        "deltagerr": 1.89,
        "formula": "C15H22O6",
        "id": "cpd20406",
        "inchikey": "WABPPBHOPMUJHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Sesamex",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-5.86;1:9:-5.34;1:10:-4.89;1:12:-4.50;1:15:-4.12;1:18:-3.66",
        "smiles": "CCOCCOCCOC(C)Oc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Piperonyl sulfoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Piperonyl sulfoxide",
            "KEGG: C19147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H28O3S",
        "id": "cpd20407",
        "inchikey": "ATTZFSUZZUNHBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Piperonyl sulfoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-4.74;1:9:-5.62;1:15:-8.07",
        "smiles": "CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Seven",
        "abstract_compound": null,
        "aliases": [
            "Name: EPBP; O-Ethyl O-2,4-dichlorophenyl thionobenzenephosphonate; S-Seven",
            "KEGG: C19148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13Cl2O2PS",
        "id": "cpd20408",
        "inchikey": "PNAAEIYEUKNTMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "S-Seven",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOP(=S)(Oc1ccc(Cl)cc1Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TCA-ethadyl",
        "abstract_compound": null,
        "aliases": [
            "Name: TCA-ethadyl",
            "KEGG: C19149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.56,
        "deltagerr": 1.55,
        "formula": "C6H4Cl6O4",
        "id": "cpd20409",
        "inchikey": "SSDZRWBPFCFZGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "TCA-ethadyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-7.38;1:16:-7.98",
        "smiles": "O=C(OCCOC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diethyldithiocarbamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: DIECA; Diethyldithiocarbamic acid; Ditiocarb; Imuthiol; diethyl dithiocarbamate; diethylcarbamodithioic acid; diethyldithiocarbamate; diethyldithiocarbamic acid; diethyldithione",
            "EcoCyc: DIETHYLDITHIOCARBAMATE",
            "KEGG: C19150",
            "MetaCyc: DIETHYLDITHIOCARBAMATE",
            "PlantCyc: DIETHYLDITHIOCARBAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10NS2",
        "id": "cpd20410",
        "inchikey": "LMBWSYZSUOEYSN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "Diethyldithiocarbamic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:2.00",
        "pkb": "",
        "smiles": "CCN(CC)C(=S)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coenzyme F420-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme F420-3; oxidized coenzyme F420-3; oxidized factor F420-3",
            "BiGG: f420_3",
            "KEGG: C19151",
            "MetaCyc: CPD-19655"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -746.4,
        "deltagerr": 3.63,
        "formula": "C34H37N6O21P",
        "id": "cpd20411",
        "inchikey": "RFMKQXORIIBSKL-LROHGRLLSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.0,
        "name": "Coenzyme F420-3",
        "notes": [
            "GC",
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        ],
        "pka": "1:13:6.30;1:15:9.56;1:30:1.77;1:33:12.77;1:48:3.44;1:54:2.96;1:58:4.40;1:62:3.87",
        "pkb": "1:15:-5.98",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coenzyme F420-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme F420-1",
            "BiGG: f420_1",
            "KEGG: C19152"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -532.44,
        "deltagerr": 2.95,
        "formula": "C24H25N4O15P",
        "id": "cpd20412",
        "inchikey": "VXLZCIMPZIERNZ-LADHFWMSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.0,
        "name": "Coenzyme F420-1",
        "notes": [
            "GC",
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        ],
        "pka": "1:13:6.30;1:15:9.56;1:25:14.40;1:26:13.16;1:30:1.79;1:33:12.56;1:43:3.40;1:44:4.18",
        "pkb": "1:15:-5.98;1:25:-3.54;1:26:-3.62",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coenzyme F420-0",
        "abstract_compound": null,
        "aliases": [
            "Name: Coenzyme F420-0; coenzyme F420-0; factor F420-0; oxidized coenzyme F420-0; oxidized factor F420-0",
            "BiGG: f420_0",
            "KEGG: C19153",
            "MetaCyc: CPD-10333"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -425.46,
        "deltagerr": 2.82,
        "formula": "C19H19N3O12P",
        "id": "cpd20413",
        "inchikey": "OLEQJMXJEZZMHZ-GQPBWUKJSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "Coenzyme F420-0",
        "notes": [
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        ],
        "pka": "1:13:6.30;1:15:9.56;1:24:15.10;1:25:14.01;1:26:12.86;1:30:2.00;1:35:3.52",
        "pkb": "1:11:1.39;1:15:-5.98;1:24:-3.36;1:25:-3.54;1:26:-3.62",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-Phospholactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Phospholactate; phosphopyruvate",
            "BiGG: 2plac__L",
            "KEGG: C19156",
            "MetaCyc: PHOSPHOPYRUVATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -284.17,
        "deltagerr": 0.32,
        "formula": "C3H4O6P",
        "id": "cpd20414",
        "inchikey": "CSZRNWHGZPKNKY-REOHCLBHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "(2S)-2-Phospholactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.13;1:4:6.34;1:9:3.70",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thorium-232",
        "abstract_compound": null,
        "aliases": [
            "Name: Thorium-232",
            "KEGG: C19157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Th",
        "id": "cpd20415",
        "inchikey": "ZSLUVFAKFWKJRC-IGMARMGPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Thorium-232",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[232Th]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(chloromethyl) ether",
        "abstract_compound": null,
        "aliases": [
            "Name: BCME; Bis(chloromethyl) ether",
            "KEGG: C19158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.98,
        "deltagerr": 0.9,
        "formula": "C2H4Cl2O",
        "id": "cpd20416",
        "inchikey": "HRQGCQVOJVTVLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "Bis(chloromethyl) ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.33",
        "smiles": "ClCOCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Plutonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Plutonium",
            "KEGG: C19159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Pu",
        "id": "cpd20417",
        "inchikey": "OYEHPCDNVJXUIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Plutonium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Pu]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloromethyl methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloromethyl methyl ether",
            "KEGG: C19160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.07,
        "deltagerr": 0.58,
        "formula": "C2H5ClO",
        "id": "cpd20418",
        "inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.0,
        "name": "Chloromethyl methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.21",
        "smiles": "COCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chromium (VI)",
        "abstract_compound": null,
        "aliases": [
            "Name: Chromium (VI); Chromium hexavalent ion; Chromium ion (6+); Cr(VI); Cr6+",
            "EcoCyc: CR+6",
            "KEGG: C19161",
            "MetaCyc: CR+6"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cr",
        "id": "cpd20419",
        "inchikey": "JOPOVCBBYLSVDA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 52.0,
        "name": "Chromium (VI)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cr+6]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphorus-32",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphorus, isotope of mass 32; Phosphorus-32",
            "KEGG: C19162"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2P",
        "id": "cpd20420",
        "inchikey": "FVZVCSNXTFCBQU-OUBTZVSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 31.0,
        "name": "Phosphorus-32",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[32P]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erionite",
        "abstract_compound": null,
        "aliases": [
            "Name: Erionite",
            "KEGG: C19163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20421",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Erionite",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfur mustard",
        "abstract_compound": null,
        "aliases": [
            "Name: Iprit; Mustard gas; Sulfur mustard",
            "KEGG: C19164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.62,
        "deltagerr": 1.25,
        "formula": "C4H8Cl2S",
        "id": "cpd20422",
        "inchikey": "QKSKPIVNLNLAAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "Sulfur mustard",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCCSCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzal chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzal chloride",
            "KEGG: C19165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.69,
        "deltagerr": 0.87,
        "formula": "C7H6Cl2",
        "id": "cpd20423",
        "inchikey": "CAHQGWAXKLQREW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "Benzal chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzotrichloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzotrichloride",
            "KEGG: C19166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.06,
        "deltagerr": 0.87,
        "formula": "C7H5Cl3",
        "id": "cpd20424",
        "inchikey": "XEMRAKSQROQPBR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "Benzotrichloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)(Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl chloride",
            "KEGG: C19167"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.03,
        "deltagerr": 0.72,
        "formula": "C7H7Cl",
        "id": "cpd20425",
        "inchikey": "KCXMKQUNVWSEMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Benzyl chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoyl chloride",
            "KEGG: C19168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.73,
        "deltagerr": 0.93,
        "formula": "C7H5ClO",
        "id": "cpd20426",
        "inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "Benzoyl chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-8.97",
        "smiles": "O=C(Cl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-ortho-toluidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-chlorotoluene; 4-Chloro-o-toluidine; 4-Chloro-ortho-toluidine",
            "KEGG: C19169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.15,
        "deltagerr": 0.67,
        "formula": "C7H8ClN",
        "id": "cpd20427",
        "inchikey": "CXNVOWPRHWWCQR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "4-Chloro-ortho-toluidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:3.41",
        "smiles": "Cc1cc(Cl)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorozotocin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorozotocin",
            "KEGG: C19170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16ClN3O7",
        "id": "cpd20428",
        "inchikey": "MKQWTWSXVILIKJ-LXGUWJNJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Chlorozotocin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.55;1:7:17.86;1:16:12.78;1:17:14.81;1:19:15.81;1:20:13.74",
        "pkb": "1:12:-5.36;1:15:-7.44;1:16:-3.52;1:17:-3.63;1:19:-2.97;1:20:-3.52",
        "smiles": "O=C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobalt",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt",
            "KEGG: C19171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Co",
        "id": "cpd20429",
        "inchikey": "GUTLYIVDDKVIGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "Cobalt",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Co]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Creosotes",
        "abstract_compound": null,
        "aliases": [
            "Name: Coal tar creosote; Creosotes",
            "KEGG: C19172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20430",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Creosotes",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopenta[cd]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclopenta[cd]pyrene",
            "KEGG: C19173"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H10",
        "id": "cpd20431",
        "inchikey": "BZCXQYVNASLLQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Cyclopenta[cd]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2ccc3ccc4ccc5cc(c1)c2c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[a,l]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,9,10-Dibenzopyrene; Dibenzo[a,l]pyrene; Dibenzo[def,p]chrysene",
            "KEGG: C19174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20432",
        "inchikey": "JNTHRSHGARDABO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Dibenzo[a,l]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethylcarbamoyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethylcarbamoyl chloride",
            "KEGG: C19175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.68,
        "deltagerr": 1.25,
        "formula": "C3H6ClNO",
        "id": "cpd20433",
        "inchikey": "YIIMEMSDCNDGTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "Dimethylcarbamoyl chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-3.66",
        "smiles": "CN(C)C(=O)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dimethylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dimethylhydrazine",
            "KEGG: C19176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.85,
        "deltagerr": 1.4,
        "formula": "C2H8N2",
        "id": "cpd20434",
        "inchikey": "DIIIISSCIXVANO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "1,2-Dimethylhydrazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:6.08;1:3:3.21",
        "smiles": "CNNC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl sulfate",
            "KEGG: C19177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6O4S",
        "id": "cpd20435",
        "inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "Dimethyl sulfate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COS(=O)(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitroso-N-ethylurea",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitroso-N-ethylurea",
            "KEGG: C19178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7N3O2",
        "id": "cpd20436",
        "inchikey": "FUSGACRLAFQQRL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "N-Nitroso-N-ethylurea",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.60",
        "pkb": "1:8:-5.26",
        "smiles": "CCN(N=O)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indium phosphide",
        "abstract_compound": null,
        "aliases": [
            "Name: Indium phosphide",
            "KEGG: C19179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "InP",
        "id": "cpd20437",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Indium phosphide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-3-methylimidazo[4,5-f]quinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-methylimidazo[4,5-f]quinoline; IQ",
            "KEGG: C19180"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 99.15,
        "deltagerr": 3.04,
        "formula": "C11H11N4",
        "id": "cpd20438",
        "inchikey": "ARZWATDYIYAUTA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "2-Amino-3-methylimidazo[4,5-f]quinoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:2.26;1:13:7.33;1:14:-6.83",
        "smiles": "Cn1c(N)[nH+]c2c3cccnc3ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl methanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: MMS; Methyl methanesulfonate; methyl methanesulfonate; methylmesylate; methylmethanesulfonate; methylmethansulfonat; methylmethansulphonate",
            "KEGG: C19181",
            "MetaCyc: CPD-7038"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6O3S",
        "id": "cpd20439",
        "inchikey": "MBABOKRGFJTBAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Methyl methanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "COS(C)(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tris(2,3-dibromopropyl) phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Tris(2,3-dibromopropyl) phosphate",
            "KEGG: C19182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15Br6O4P",
        "id": "cpd20440",
        "inchikey": "PQYJRMFWJJONBO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 698.0,
        "name": "Tris(2,3-dibromopropyl) phosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-9.06",
        "smiles": "O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tungsten carbide",
        "abstract_compound": null,
        "aliases": [
            "Name: Tungsten carbide; WC",
            "KEGG: C19183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CW",
        "id": "cpd20441",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tungsten carbide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinyl bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinyl bromide",
            "KEGG: C19184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3Br",
        "id": "cpd20442",
        "inchikey": "INLLPKCGLOXCIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "Vinyl bromide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinyl fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinyl fluoride; fluoroethene; vinyl fluoride",
            "KEGG: C19185",
            "MetaCyc: CPD-19022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3F",
        "id": "cpd20443",
        "inchikey": "XUCNUKMRBVNAPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.0,
        "name": "Vinyl fluoride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-9H-pyrido[2,3-b]indole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-9H-pyrido[2,3-b]indole; 2-Amino-alpha-carboline; A-alpha-C",
            "KEGG: C19186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 167.43,
        "deltagerr": 2.04,
        "formula": "C11H9N3",
        "id": "cpd20444",
        "inchikey": "FJTNLJLPLJDTRM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2-Amino-9H-pyrido[2,3-b]indole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.12",
        "pkb": "1:10:3.92",
        "smiles": "Nc1ccc2c(n1)[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "para-Aminoazobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Aminoazobenzene; Aniline yellow; para-Aminoazobenzene",
            "KEGG: C19187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.46,
        "deltagerr": 6.52,
        "formula": "C12H11N3",
        "id": "cpd20445",
        "inchikey": "QPQKUYVSJWQSDY-CCEZHUSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "para-Aminoazobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:0.35;1:8:-3.58;1:15:3.06",
        "smiles": "Nc1ccc(/N=N/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ortho-Aminoazotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Solvent Yellow 3; ortho-Aminoazotoluene",
            "KEGG: C19188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.2,
        "deltagerr": 6.6,
        "formula": "C14H15N3",
        "id": "cpd20446",
        "inchikey": "PFRYFZZSECNQOL-WUKNDPDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "ortho-Aminoazotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:0.50;1:8:-3.37;1:15:2.99",
        "smiles": "Cc1cc(/N=N/c2ccccc2C)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole; Triafur",
            "KEGG: C19189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4N4O3S",
        "id": "cpd20447",
        "inchikey": "SXZZHGJWUBJKHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.08",
        "pkb": "1:5:-3.71;1:11:-0.15",
        "smiles": "Nc1nnc(-c2ccc([N+](=O)[O-])o2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trehalose-6,6'-dibehenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Trehalose-6,6'-dibehenate",
            "KEGG: C19190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 653.2,
        "deltagerr": 3.91,
        "formula": "C56H106O13",
        "id": "cpd20448",
        "inchikey": "ZLJJDBSDZSZVTF-LXOQPCSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 986.0,
        "name": "Trehalose-6,6'-dibehenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:12.43;1:44:14.46;1:47:12.99;1:48:11.91;1:52:15.04;1:54:13.49",
        "pkb": "1:34:-4.09;1:39:-3.95;1:40:-4.70;1:44:-3.68;1:47:-3.95;1:48:-3.65;1:52:-3.68;1:54:-3.65",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ortho-Anisidine",
        "abstract_compound": null,
        "aliases": [
            "Name: o-Anisidine; ortho-Anisidine",
            "KEGG: C19191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.81,
        "deltagerr": 1.12,
        "formula": "C7H9NO",
        "id": "cpd20449",
        "inchikey": "VMPITZXILSNTON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "ortho-Anisidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.42;1:8:-7.46",
        "smiles": "COc1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antimony trioxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Antimony trioxide",
            "KEGG: C19192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O3Sb2",
        "id": "cpd20450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Antimony trioxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Auramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Auramine",
            "KEGG: C19193"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 83.96,
        "deltagerr": 3.5,
        "formula": "C17H22N3",
        "id": "cpd20451",
        "inchikey": "JPIYZTWMUGTEHX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Auramine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:3.78;1:17:3.07;1:20:10.51",
        "smiles": "CN(C)c1ccc(C(=[NH2+])c2ccc(N(C)C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azaserine",
        "abstract_compound": null,
        "aliases": [
            "Name: Azaserine; L-azaserine; O-succinyl-L-homoserine; azaserine",
            "AraCyc: L-AZASERINE",
            "EcoCyc: L-AZASERINE",
            "KEGG: C19194",
            "MetaCyc: L-AZASERINE",
            "PlantCyc: L-AZASERINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N3O4",
        "id": "cpd20452",
        "inchikey": "LMTILILZEHPNAP-VKHMYHEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Azaserine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.55;1:12:8.99",
        "pkb": "1:4:8.38;1:11:-8.21;1:12:-9.47",
        "smiles": "N=[N+]=CC(=O)OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benz[j]aceanthrylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benz[j]aceanthrylene",
            "KEGG: C19195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd20453",
        "inchikey": "OSKRAISUPBTHCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Benz[j]aceanthrylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1=Cc2c3ccc4ccccc4c3cc3cccc1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[j]fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[j]fluoranthene",
            "KEGG: C19196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd20454",
        "inchikey": "KHNYNFUTFKJLDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Benzo[j]fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[c]phenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Benzphenanthrene; Benzo[c]phenanthrene",
            "KEGG: C19197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.5,
        "deltagerr": 3.86,
        "formula": "C18H12",
        "id": "cpd20455",
        "inchikey": "TUAHORSUHVUKBD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Benzo[c]phenanthrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1ccc3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzyl violet 4B",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzyl Violet; Benzyl violet; Benzyl violet 4B",
            "KEGG: C19198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H40N3NaO6S2",
        "id": "cpd20456",
        "inchikey": "CIGATVLAEMOWGZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Benzyl violet 4B",
        "notes": [
            "GC"
        ],
        "pka": "1:47:-2.29;1:50:-1.56;2:1:3.09",
        "pkb": "1:33:4.57;1:36:3.51",
        "smiles": "CCN(Cc1ccc(S(=O)(=O)[O-])cc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(N(C)C)cc2)cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Bis(bromomethyl)propane-1,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Bis(bromomethyl)propane-1,3-diol; Pentaerythritol dibromide",
            "KEGG: C19199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10Br2O2",
        "id": "cpd20457",
        "inchikey": "CHUGKEQJSLOLHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "2,2-Bis(bromomethyl)propane-1,3-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:14.69;1:9:15.38",
        "pkb": "1:6:-2.80;1:9:-2.80",
        "smiles": "OCC(CO)(CBr)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bitumens",
        "abstract_compound": null,
        "aliases": [
            "Name: Asphalt; Bitumens",
            "KEGG: C19200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20458",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bitumens",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Butyrolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Butyrolactone",
            "KEGG: C19201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.06,
        "deltagerr": 0.75,
        "formula": "C4H6O2",
        "id": "cpd20459",
        "inchikey": "GSCLMSFRWBPUSK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "beta-Butyrolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-7.07",
        "smiles": "CC1CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbon black",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbon black",
            "KEGG: C19202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20460",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carbon black",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Poligeenan",
        "abstract_compound": null,
        "aliases": [
            "Name: Carrageenan, degraded; Poligeenan",
            "KEGG: C19203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16O15R4S2",
        "id": "cpd20461",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Poligeenan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorendic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid; Chlorendic acid",
            "KEGG: C19204"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -179.07,
        "deltagerr": 9.5,
        "formula": "C9H2Cl6O4",
        "id": "cpd20462",
        "inchikey": "DJKGDNKYTKCJKD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Chlorendic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:2.67;1:18:4.63",
        "pkb": "",
        "smiles": "O=C([O-])C1C(C(=O)[O-])C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone",
            "KEGG: C19205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.19,
        "deltagerr": 1.45,
        "formula": "C5H3Cl3O3",
        "id": "cpd20463",
        "inchikey": "WNTRMRXAGJOLCU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:10.73;1:7:11.73",
        "pkb": "1:6:-7.30;1:7:-4.34",
        "smiles": "O=C1OC(O)C(C(Cl)Cl)=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Chloro-2-methylpropene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-2-methyl-1-propene; 1-Chloro-2-methylpropene",
            "KEGG: C19206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.3,
        "deltagerr": 0.66,
        "formula": "C4H7Cl",
        "id": "cpd20464",
        "inchikey": "KWISWUFGPUHDRY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "1-Chloro-2-methylpropene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-ortho-phenylenediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-1,2-benzenediamine; 4-Chloro-ortho-phenylenediamine",
            "KEGG: C19207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.81,
        "deltagerr": 1.2,
        "formula": "C6H7ClN2",
        "id": "cpd20465",
        "inchikey": "BXIXXXYDDJVHDL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "4-Chloro-ortho-phenylenediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-0.31;1:9:3.60",
        "smiles": "Nc1ccc(Cl)cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroprene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-1,3-butadiene; Chloroprene",
            "KEGG: C19208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.04,
        "deltagerr": 0.98,
        "formula": "C4H5Cl",
        "id": "cpd20466",
        "inchikey": "YACLQRRMGMJLJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "Chloroprene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CI Acid red 114",
        "abstract_compound": null,
        "aliases": [
            "Name: CI Acid red 114",
            "KEGG: C19209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H28N4Na2O10S3",
        "id": "cpd20467",
        "inchikey": "HNBQFKZSMFFZQY-WDINFOTDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CI Acid red 114",
        "notes": [
            "GC"
        ],
        "pka": "1:15:-3.36;1:19:-2.76;1:54:11.78;2:1:3.09;3:1:3.09",
        "pkb": "1:11:-5.41;1:12:-0.26;1:35:0.52;1:36:-2.10;1:54:-6.41",
        "smiles": "Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N\\c5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CI Basic red 9",
        "abstract_compound": null,
        "aliases": [
            "Name: CI Basic red 9",
            "KEGG: C19210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.6,
        "deltagerr": 5.46,
        "formula": "C19H18ClN3",
        "id": "cpd20468",
        "inchikey": "JUQPZRLQQYSMEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CI Basic red 9",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:14:3.65;1:15:2.89;1:22:10.29",
        "smiles": "Nc1ccc(C(=C2C=CC(=[NH2+])C=C2)c2ccc(N)cc2)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Amino-2,4-dibromoanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-2,4-dibromoanthraquinone",
            "KEGG: C19211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.36,
        "deltagerr": 4.31,
        "formula": "C14H7Br2NO2",
        "id": "cpd20469",
        "inchikey": "ZINRVIQBCHAZMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "1-Amino-2,4-dibromoanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.95",
        "pkb": "1:15:-9.48;1:16:-8.56;1:17:0.34",
        "smiles": "Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromochloroacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromochloroacetic acid",
            "KEGG: C19212"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HBrClO2",
        "id": "cpd20470",
        "inchikey": "GEHJBWKLJVFKPS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Bromochloroacetic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:1.97",
        "pkb": "",
        "smiles": "O=C([O-])C(Cl)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CI Direct Blue 15",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Direct blue 15; CI Direct Blue 15",
            "KEGG: C19213"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -392.97,
        "deltagerr": 14.54,
        "formula": "C34H28N6Na4O16S4",
        "id": "cpd20471",
        "inchikey": "NRMDVSKTFVMTCA-LDTGRJIASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CI Direct Blue 15",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.06;1:12:11.54;1:14:-3.63;1:18:-2.35;1:49:10.94;1:50:19.06;1:52:-2.91;1:56:-4.18",
        "pkb": "1:11:1.71;1:12:-6.61;1:49:-6.61;1:50:2.32",
        "smiles": "COc1ccc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(OC)c2)cc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[NaH].[NaH].[NaH].[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citrus Red No.2",
        "abstract_compound": null,
        "aliases": [
            "Name: Citrus Red 2; Citrus Red No.2",
            "KEGG: C19214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.07,
        "deltagerr": 6.94,
        "formula": "C18H16N2O3",
        "id": "cpd20472",
        "inchikey": "GJUABKCEXOMRPQ-FMQUCBEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "Citrus Red No.2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:11.83",
        "pkb": "1:11:-4.77;1:12:-1.59;1:19:-8.25;1:21:-5.62;1:23:-6.40",
        "smiles": "COc1ccc(OC)c(/N=N/c2c(O)ccc3ccccc23)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobalt sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt sulfate; Cobalt(II) sulfate",
            "KEGG: C19215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H14CoO11S",
        "id": "cpd20473",
        "inchikey": "MEYVLGVRTYSQHI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cobalt sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:2:-3.03;2:3:1.90;3:1:15.70;4:1:15.70;5:1:15.70;6:1:15.70;7:1:15.70;8:1:15.70;9:1:15.70",
        "pkb": "3:1:-1.80;4:1:-1.80;5:1:-1.80;6:1:-1.80;7:1:-1.80;8:1:-1.80;9:1:-1.80",
        "smiles": "O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Co+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "para-Cresidine",
        "abstract_compound": null,
        "aliases": [
            "Name: p-Cresidine; para-Cresidine",
            "KEGG: C19216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.46,
        "deltagerr": 1.14,
        "formula": "C8H11NO",
        "id": "cpd20474",
        "inchikey": "WXWCDTXEKCVRRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "para-Cresidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.63;1:9:-7.42",
        "smiles": "COc1ccc(C)cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N'-Diacetylbenzidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diacetylbenzidine; N,N'-Diacetylbenzidine",
            "KEGG: C19217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.84,
        "deltagerr": 1.6,
        "formula": "C16H16N2O2",
        "id": "cpd20475",
        "inchikey": "CZVHCFKUXGRABC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "N,N'-Diacetylbenzidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.04;1:17:14.66",
        "pkb": "1:10:-4.09;1:20:-4.69",
        "smiles": "CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Diaminoanisole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diaminoanisole; 2,4-diaminoanisole",
            "KEGG: C19218",
            "MetaCyc: CPD-17563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.09,
        "deltagerr": 1.48,
        "formula": "C7H10N2O",
        "id": "cpd20476",
        "inchikey": "BAHPQISAXRFLCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "2,4-Diaminoanisole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-9.20;1:9:2.98;1:10:5.71",
        "smiles": "COc1ccc(N)cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenz[a,h]acridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenz[a,h]acridine",
            "KEGG: C19219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.83,
        "deltagerr": 4.81,
        "formula": "C21H13N",
        "id": "cpd20477",
        "inchikey": "JNCSIWAONQTVCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Dibenz[a,h]acridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:5.20",
        "smiles": "c1ccc2c(c1)ccc1nc3c(ccc4ccccc43)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenz[a,j]acridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenz[a,j]acridine",
            "KEGG: C19220"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.8,
        "deltagerr": 4.81,
        "formula": "C21H13N",
        "id": "cpd20478",
        "inchikey": "ANUCHZVCBDOPOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Dibenz[a,j]acridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:5.79",
        "smiles": "c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7H-Dibenzo[c,g]carbazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 7H-Dibenzo[c,g]carbazole",
            "KEGG: C19221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 236.85,
        "deltagerr": 4.83,
        "formula": "C20H13N",
        "id": "cpd20479",
        "inchikey": "STJXCDGCXVZHDU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "7H-Dibenzo[c,g]carbazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.62",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1[nH]c3ccc4ccccc4c3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[a,h]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4:8,9-Dibenzopyrene; Dibenzo[a,h]pyrene",
            "KEGG: C19222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20480",
        "inchikey": "RXUSYFJGDZFVND-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Dibenzo[a,h]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)cc1ccc3c4ccccc4cc4ccc2c1c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[a,i]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo[a,i]pyrene",
            "KEGG: C19223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20481",
        "inchikey": "TUGYIJVAYAHHHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Dibenzo[a,i]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dibromo-1-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dibromo-1-propanol; 2,3-Dibromopropanol",
            "KEGG: C19224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6Br2O",
        "id": "cpd20482",
        "inchikey": "QWVCIORZLNBIIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "2,3-Dibromo-1-propanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.49",
        "pkb": "1:5:-3.02",
        "smiles": "OCC(Br)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-Dichlorobenzidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Dichlorobenzidine",
            "KEGG: C19225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.12,
        "deltagerr": 1.3,
        "formula": "C12H10Cl2N2",
        "id": "cpd20483",
        "inchikey": "HUWXDEQWWKGHRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "3,3'-Dichlorobenzidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:2.95;1:15:1.97",
        "smiles": "Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-Dichloro-4,4'-diaminodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Dichloro-4,4'-diaminodiphenyl ether",
            "KEGG: C19226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.53,
        "deltagerr": 1.51,
        "formula": "C12H10Cl2N2O",
        "id": "cpd20484",
        "inchikey": "IVVWBIJMWBNKFV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "3,3'-Dichloro-4,4'-diaminodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.78;1:14:3.02;1:17:2.22",
        "smiles": "Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Diethylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diethylhydrazine",
            "KEGG: C19227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.12,
        "deltagerr": 1.4,
        "formula": "C4H12N2",
        "id": "cpd20485",
        "inchikey": "YCBOYOYVDOUXLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "1,2-Diethylhydrazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:6.34;1:4:3.57",
        "smiles": "CCNNCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diglycidyl resorcinol ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Diglycidyl resorcinol ether",
            "KEGG: C19228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.79,
        "deltagerr": 2.12,
        "formula": "C12H14O4",
        "id": "cpd20486",
        "inchikey": "WPYCRFCQABTEKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Diglycidyl resorcinol ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.80;1:10:-5.32;1:14:-3.81;1:16:-4.31",
        "smiles": "c1cc(OCC2CO2)cc(OCC2CO2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrosafrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(Methylenedioxy)-4-propylbenzene; Dihydrosafrole",
            "KEGG: C19229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.1,
        "deltagerr": 1.1,
        "formula": "C10H12O2",
        "id": "cpd20487",
        "inchikey": "MYEIDJPOUKASEC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "Dihydrosafrole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.74;1:9:-5.61",
        "smiles": "CCCc1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diisopropyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Diisopropyl sulfate",
            "KEGG: C19230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14O4S",
        "id": "cpd20488",
        "inchikey": "HWBLTYHIEYOAOL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Diisopropyl sulfate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)OS(=O)(=O)OC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-Dimethoxybenzidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Dimethoxybenzidine; dianisidine; ortho-Dianisidine",
            "EcoCyc: CPD0-1477",
            "KEGG: C19231",
            "MetaCyc: CPD0-1477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.75,
        "deltagerr": 2.2,
        "formula": "C14H16N2O2",
        "id": "cpd20489",
        "inchikey": "JRBJSXQPQWSCCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "3,3'-Dimethoxybenzidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:4.55;1:14:3.57;1:15:-7.13;1:17:-7.72",
        "smiles": "COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-dimethyl-N'-(5-(2-(5-nitro-2-furyl)vinyl)-1,3,4-oxadiazol-2-yl)-Formamidine; trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole",
            "KEGG: C19232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N5O4",
        "id": "cpd20490",
        "inchikey": "QLKWZSDBTUTCIJ-PPRDQHCASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-4.32;1:15:-3.06;1:16:4.09;1:18:-6.16",
        "smiles": "CN(C)/C=N/c1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-Dimethylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Dimethylhydrazine",
            "KEGG: C19233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.14,
        "deltagerr": 1.21,
        "formula": "C2H8N2",
        "id": "cpd20491",
        "inchikey": "RHUYHJGZWVXEHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "1,1-Dimethylhydrazine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:2.09;1:4:5.88",
        "smiles": "CN(C)N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7-Dinitrofluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-Dinitrofluoranthene",
            "KEGG: C19234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8N2O4",
        "id": "cpd20492",
        "inchikey": "WAAHHGKGQYVTNS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "3,7-Dinitrofluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,9-Dinitrofluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,9-Dinitrofluoranthene",
            "KEGG: C19235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8N2O4",
        "id": "cpd20493",
        "inchikey": "FGDKXSJXYFAHHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "3,9-Dinitrofluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2c(c1)-c1ccc([N+](=O)[O-])c3cccc-2c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disperse Blue 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5,8-Tetraamino-9,10-anthracenedione; Disperse Blue 1",
            "KEGG: C19236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.43,
        "deltagerr": 4.69,
        "formula": "C14H12N4O2",
        "id": "cpd20494",
        "inchikey": "JSFUMBWFPQSADC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Disperse Blue 1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:3.85;1:18:0.68;1:19:-0.13;1:20:3.02",
        "smiles": "Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Epoxybutane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Epoxybutane; 1-Butene oxide; 12-Epoxybutane",
            "KEGG: C19237",
            "MetaCyc: 12-Epoxybutane"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.79,
        "deltagerr": 0.94,
        "formula": "C4H8O",
        "id": "cpd20495",
        "inchikey": "RBACIKXCRWGCBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "1,2-Epoxybutane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.18",
        "smiles": "CCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl acrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl acrylate",
            "KEGG: C19238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.6,
        "deltagerr": 0.63,
        "formula": "C5H8O2",
        "id": "cpd20496",
        "inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Ethyl acrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.78",
        "smiles": "C=CC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl methanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl methanesulfonate",
            "KEGG: C19239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H8O3S",
        "id": "cpd20497",
        "inchikey": "PLUBXMRUUVWRLT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Ethyl methanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCOS(C)(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nifurthiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole; Nifurthiazole",
            "KEGG: C19240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H6N4O4S",
        "id": "cpd20498",
        "inchikey": "DUWYZHLZDVCZIO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Nifurthiazole",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.62;1:15:14.67",
        "pkb": "1:3:-3.74;1:10:1.67;1:15:-8.01;1:17:-6.35",
        "smiles": "O=CNNc1nc(-c2ccc([N+](=O)[O-])o2)cs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumonisin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid; Fumonisin B1; fumonisin B1",
            "KEGG: C19241",
            "MetaCyc: CPD-13181"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 6.71,
        "deltagerr": 2.02,
        "formula": "C34H56NO15",
        "id": "cpd20499",
        "inchikey": "UVBUBMSSQKOIBE-DSLOAKGESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 721.0,
        "name": "Fumonisin B1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.45;1:21:15.37;1:22:18.80;1:41:5.35;1:43:3.16;1:47:3.75;1:49:4.77",
        "pkb": "1:19:9.53;1:20:-3.00;1:21:-2.72;1:22:-1.14",
        "smiles": "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumonisin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Fumonisin B2",
            "KEGG: C19242"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 45.06,
        "deltagerr": 2.08,
        "formula": "C34H56NO14",
        "id": "cpd20500",
        "inchikey": "UXDPXZQHTDAXOZ-STOIETHLSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.0,
        "name": "Fumonisin B2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.45;1:11:15.37;1:40:5.35;1:42:3.16;1:46:3.75;1:48:4.77",
        "pkb": "1:9:9.53;1:10:-3.00;1:11:-2.72",
        "smiles": "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fusarin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Fusarin C; fusarin C",
            "KEGG: C19243",
            "MetaCyc: CPD-18054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.03,
        "deltagerr": 4.68,
        "formula": "C23H29NO7",
        "id": "cpd20501",
        "inchikey": "FZFYFSUIOSWLHW-UNZVFGKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "Fusarin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:10.27;1:26:15.95;1:27:11.67",
        "pkb": "1:14:-6.94;1:19:-5.74;1:26:-2.44;1:27:-4.03;1:28:-4.36",
        "smiles": "C/C=C(\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glu-P-1",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-6-methyldipyrid[1,2-a:3',2'-d]imidazole; Glu-P-1",
            "KEGG: C19244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.08,
        "deltagerr": 3.67,
        "formula": "C11H10N4",
        "id": "cpd20502",
        "inchikey": "AYLURHVFAYRSHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "Glu-P-1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.30;1:10:3.45",
        "smiles": "Cc1cccn2c1nc1ccc(N)nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glu-P-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminodipyrido[1,2-a:3',2'-d]imidazole; Glu-P-2",
            "KEGG: C19245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.49,
        "deltagerr": 3.75,
        "formula": "C10H8N4",
        "id": "cpd20503",
        "inchikey": "BUXVIXBGMQXWGT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Glu-P-2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-3.28;1:7:3.19",
        "smiles": "Nc1ccc2nc3ccccn3c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycidaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxiranecarboxaldehyde; Glycidaldehyde",
            "KEGG: C19246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.14,
        "deltagerr": 0.94,
        "formula": "C3H4O2",
        "id": "cpd20504",
        "inchikey": "IWYRWIUNAVNFPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "Glycidaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.85",
        "pkb": "1:3:-4.23;1:5:-7.75",
        "smiles": "O=CC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HC Blue No.1",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-[[4-(Methylamino)-3-nitrophenyl]imino]bisethanol; HC Blue No.1",
            "KEGG: C19247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H17N3O4",
        "id": "cpd20505",
        "inchikey": "MWJSMPQOVHQYTE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "HC Blue No.1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.59;1:14:15.28;1:17:15.88",
        "pkb": "1:7:3.34;1:11:-1.96;1:14:-2.55;1:17:-2.55",
        "smiles": "CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexachloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexachloroethane; hexachloroethane",
            "KEGG: C19248",
            "MetaCyc: HEXACHLOROETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.85,
        "deltagerr": 0.71,
        "formula": "C2Cl6",
        "id": "cpd20506",
        "inchikey": "VHHHONWQHHHLTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Hexachloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Hexadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E)-2,4-Hexadienal; 2,4-Hexadienal",
            "KEGG: C19249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.06,
        "deltagerr": 0.71,
        "formula": "C6H8O",
        "id": "cpd20507",
        "inchikey": "BATOPAZDIZEVQF-MQQKCMAXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "2,4-Hexadienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.13",
        "smiles": "C/C=C/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexamethylphosphoramide",
        "abstract_compound": null,
        "aliases": [
            "Name: HMPA; Hexamethylphosphoramide",
            "KEGG: C19250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H18N3OP",
        "id": "cpd20508",
        "inchikey": "GNOIPBMMFNIUFM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Hexamethylphosphoramide",
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            "GC"
        ],
        "pka": "",
        "pkb": "1:3:0.87;1:4:-0.12;1:5:-5.38",
        "smiles": "CN(C)P(=O)(N(C)C)N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indeno[1,2,3-cd]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Indeno[1,2,3-cd]pyrene",
            "KEGG: C19251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H12",
        "id": "cpd20509",
        "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Indeno[1,2,3-cd]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Magenta",
        "abstract_compound": null,
        "aliases": [
            "Name: Fuchsin; Magenta; Rosaniline hydrochloride",
            "KEGG: C19252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.97,
        "deltagerr": 5.51,
        "formula": "C20H20ClN3",
        "id": "cpd20510",
        "inchikey": "NIKFYOSELWJIOF-SVFFXJIWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Magenta",
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            "GC",
            "EQ"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:20:10.35;1:21:3.62;1:23:2.85",
        "smiles": "Cc1cc(C(=C2C=CC(=[NH2+])C=C2)c2ccc(N)cc2)ccc1N.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-3-methyl-9H-pyrido[2,3-b]indole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-methyl-9H-pyrido[2,3-b]indole; MeA-alpha-C",
            "KEGG: C19253"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 187.09,
        "deltagerr": 2.12,
        "formula": "C12H11N3",
        "id": "cpd20511",
        "inchikey": "IVLCGFRPPGNALI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "2-Amino-3-methyl-9H-pyrido[2,3-b]indole",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.52",
        "pkb": "1:13:4.30;1:14:-9.93",
        "smiles": "Cc1cc2c(nc1N)[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MeIQ",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline; MeIQ",
            "KEGG: C19254"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 97.52,
        "deltagerr": 3.05,
        "formula": "C12H13N4",
        "id": "cpd20512",
        "inchikey": "GMGWMIJIGUYNAY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
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        "name": "MeIQ",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:2.50;1:13:7.72;1:14:-6.39",
        "smiles": "Cc1cc2ncccc2c2[nH+]c(N)n(C)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MeIQx",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline; 8-Methyl-IQX; MeIQx",
            "KEGG: C19255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.25,
        "deltagerr": 3.24,
        "formula": "C11H11N5",
        "id": "cpd20513",
        "inchikey": "DVCCCQNKIYNAKB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "MeIQx",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-1.97;1:6:-8.56;1:13:4.51;1:14:-6.95",
        "smiles": "Cc1cnc2ccc3c(nc(N)n3C)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Merphalan",
        "abstract_compound": null,
        "aliases": [
            "Name: Merphalan; Sarcolysin",
            "KEGG: C19256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.08,
        "deltagerr": 2.02,
        "formula": "C13H18Cl2N2O2",
        "id": "cpd20514",
        "inchikey": "SGDBTWWWUNNDEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Merphalan",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:1.29",
        "pkb": "1:10:2.62;1:13:9.51",
        "smiles": "[NH3+]C(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylaziridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylaziridine; Propyleneimine",
            "KEGG: C19257"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 71.75,
        "deltagerr": 2.12,
        "formula": "C3H8N",
        "id": "cpd20515",
        "inchikey": "OZDGMOYKSFPLSE-UHFFFAOYSA-O",
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        "linked_compound": null,
        "mass": 57.0,
        "name": "2-Methylaziridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:7.95",
        "smiles": "CC1C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylazoxymethanol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylazoxymethanol acetate",
            "KEGG: C19258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8N2O3",
        "id": "cpd20516",
        "inchikey": "BELPJCDYWUCHKF-WAYWQWQTSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "Methylazoxymethanol acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.68;1:9:0.79",
        "pkb": "1:7:-7.07",
        "smiles": "CC(=O)OC/N=[N+](/C)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methylchrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylchrysene",
            "KEGG: C19259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.15,
        "deltagerr": 3.92,
        "formula": "C19H14",
        "id": "cpd20517",
        "inchikey": "GOHBXWHNJHENRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 242.0,
        "name": "5-Methylchrysene",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc2ccccc2c2ccc3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Methylene bis(2-methylaniline)",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Methylene bis(2-methylaniline)",
            "KEGG: C19260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.07,
        "deltagerr": 1.65,
        "formula": "C15H18N2",
        "id": "cpd20518",
        "inchikey": "WECDUOXQLAIPQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "4,4'-Methylene bis(2-methylaniline)",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:4.68;1:17:3.81",
        "smiles": "Cc1cc(Cc2ccc(N)c(C)c2)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylimidazole",
            "KEGG: C19261"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 33.57,
        "deltagerr": 1.4,
        "formula": "C4H7N2",
        "id": "cpd20519",
        "inchikey": "LXBGSDVWAMZHDD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "2-Methylimidazole",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.92",
        "pkb": "1:3:7.52",
        "smiles": "Cc1[nH]cc[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylimidazole",
            "KEGG: C19262"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 107.1,
        "deltagerr": 1.2,
        "formula": "C4H7N2",
        "id": "cpd20520",
        "inchikey": "XLSZMDLNRCVEIJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "4-Methylimidazole",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.78",
        "pkb": "1:3:7.49",
        "smiles": "Cc1c[nH+]c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl isobutyl ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl isobutyl ketone",
            "KEGG: C19263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.18,
        "deltagerr": 0.52,
        "formula": "C6H12O",
        "id": "cpd20521",
        "inchikey": "NTIZESTWPVYFNL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Methyl isobutyl ketone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.61",
        "pkb": "1:7:-7.28",
        "smiles": "CC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-1-nitroanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1-nitroanthraquinone",
            "KEGG: C19264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H9NO4",
        "id": "cpd20522",
        "inchikey": "FYXKXZFTZBYYNP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "2-Methyl-1-nitroanthraquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-7.46;1:16:-8.34",
        "smiles": "Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylthiouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylthiouracil",
            "KEGG: C19265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6N2OS",
        "id": "cpd20523",
        "inchikey": "HWGBHCRJGXAGEU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Methylthiouracil",
        "notes": [
            "GC"
        ],
        "pka": "1:2:8.09;1:6:12.93",
        "pkb": "1:8:-3.21",
        "smiles": "Cc1cc(=O)[nH]c(=S)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Bis(dimethylamino)benzophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Bis(dimethylamino)benzophenone; Michler's ketone",
            "KEGG: C19266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 254.73,
        "deltagerr": 3.73,
        "formula": "C17H20N2O",
        "id": "cpd20524",
        "inchikey": "VVBLNCFGVYUYGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "4,4'-Bis(dimethylamino)benzophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:3.73;1:19:3.12",
        "smiles": "CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Levofuraltadone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2- oxazolidinone; Levofuraltadone",
            "KEGG: C19267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16N4O6",
        "id": "cpd20525",
        "inchikey": "YVQVOQKFMFRVGR-NGPAHMQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "Levofuraltadone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-1.88;1:6:-7.84;1:17:6.04;1:20:-8.51",
        "smiles": "O=C1O[C@@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Niridazole",
        "abstract_compound": null,
        "aliases": [
            "Name: Niridazole",
            "KEGG: C19268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N4O3S",
        "id": "cpd20526",
        "inchikey": "RDXLYGJSWZYTFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "Niridazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.52",
        "pkb": "1:6:-4.44;1:14:-8.08",
        "smiles": "O=C1NCCN1c1ncc([N+](=O)[O-])s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Nitroacenaphthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Nitroacenaphthene",
            "KEGG: C19269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9NO2",
        "id": "cpd20527",
        "inchikey": "CUARLQDWYSRQDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "5-Nitroacenaphthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2c3c(cccc13)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitroanisole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nitro-2-methoxybenzene; 2-Nitroanisole; 2-nitroanisole; o-Nitroanisole",
            "KEGG: C19270",
            "MetaCyc: CPD-17559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO3",
        "id": "cpd20528",
        "inchikey": "CFBYEGUGFPZCNF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "2-Nitroanisole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.98",
        "smiles": "COc1ccccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Nitrochrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Nitrochrysene",
            "KEGG: C19271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H11NO2",
        "id": "cpd20529",
        "inchikey": "UAWLTQJFZUYROA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "6-Nitrochrysene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nifuradene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone; Nifuradene",
            "KEGG: C19272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8N4O4",
        "id": "cpd20530",
        "inchikey": "VSVAVMVWTLLTCH-BJMVGYQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "Nifuradene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:11.86",
        "pkb": "1:3:-2.02;1:6:-7.74",
        "smiles": "O=C1NCCN1/N=C/c1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Furothiazole; N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide",
            "KEGG: C19273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7N3O4S",
        "id": "cpd20531",
        "inchikey": "GYRMPDLIHUXUIG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.99",
        "pkb": "1:5:-3.75;1:10:-1.78;1:17:-7.81",
        "smiles": "CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrogen mustard N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitrogen mustard N-oxide",
            "KEGG: C19274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11Cl2NO",
        "id": "cpd20532",
        "inchikey": "AFLXUQUGROGEFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "Nitrogen mustard N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.10",
        "pkb": "1:2:2.67",
        "smiles": "C[N+]([O-])(CCCl)CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitromethane; nitromethane",
            "KEGG: C19275",
            "MetaCyc: CPD-8133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3NO2",
        "id": "cpd20533",
        "inchikey": "LYGJENNIWJXYER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 61.0,
        "name": "Nitromethane",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.14",
        "pkb": "",
        "smiles": "C[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitropyrene",
            "KEGG: C19276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H9NO2",
        "id": "cpd20534",
        "inchikey": "UISKIUIWPSPSAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "4-Nitropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cc2cccc3ccc4cccc1c4c32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosodi-n-butylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dibutylnitrosoamine; N-Nitrosodi-n-butylamine",
            "KEGG: C19277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H18N2O",
        "id": "cpd20535",
        "inchikey": "YGJHZCLPZAZIHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "N-Nitrosodi-n-butylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:3.30",
        "smiles": "CCCCN(CCCC)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosodiethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosodiethanolamine",
            "KEGG: C19278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10N2O3",
        "id": "cpd20536",
        "inchikey": "YFCDLVPYFMHRQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "N-Nitrosodiethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.22;1:8:15.82",
        "pkb": "1:6:-2.57;1:8:-2.57;1:9:3.15",
        "smiles": "O=NN(CCO)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosodi-n-propylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosodi-n-propylamine",
            "KEGG: C19279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N2O",
        "id": "cpd20537",
        "inchikey": "YLKFDHTUAUWZPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "N-Nitrosodi-n-propylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.30",
        "smiles": "CCCN(CCC)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(N-Nitrosomethylamino)propionitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Methylnitrosamino)propionitrile; 3-(N-Nitrosomethylamino)propionitrile",
            "KEGG: C19280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7N3O",
        "id": "cpd20538",
        "inchikey": "HZDLDFBKYBGNHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "3-(N-Nitrosomethylamino)propionitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.38",
        "smiles": "CN(CCC#N)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosomethylethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosomethylethylamine",
            "KEGG: C19281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H8N2O",
        "id": "cpd20539",
        "inchikey": "RTDCJKARQCRONF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "N-Nitrosomethylethylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:3.42",
        "smiles": "CCN(C)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosomethylvinylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosomethylvinylamine",
            "KEGG: C19282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6N2O",
        "id": "cpd20540",
        "inchikey": "AWZVYNHQGTZJIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "N-Nitrosomethylvinylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:0.74",
        "smiles": "C=CN(C)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosomorpholine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosomorpholine",
            "KEGG: C19283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8N2O2",
        "id": "cpd20541",
        "inchikey": "ZKXDGKXYMTYWTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "N-Nitrosomorpholine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-4.56;1:8:3.14",
        "smiles": "O=NN1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosopiperidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosopiperidine",
            "KEGG: C19284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10N2O",
        "id": "cpd20542",
        "inchikey": "UWSDONTXWQOZFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "N-Nitrosopiperidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:3.30",
        "smiles": "O=NN1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosopyrrolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosopyrrolidine",
            "KEGG: C19285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8N2O",
        "id": "cpd20543",
        "inchikey": "WNYADZVDBIBLJJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "N-Nitrosopyrrolidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:3.30",
        "smiles": "O=NN1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrososarcosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrososarcosine",
            "KEGG: C19286"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5N2O3",
        "id": "cpd20544",
        "inchikey": "HJMPSKKJHVWPBK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "N-Nitrososarcosine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.71",
        "pkb": "1:5:2.96",
        "smiles": "CN(CC(=O)[O-])N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oil Orange SS",
        "abstract_compound": null,
        "aliases": [
            "Name: Oil Orange SS",
            "KEGG: C19287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.1,
        "deltagerr": 6.86,
        "formula": "C17H14N2O",
        "id": "cpd20545",
        "inchikey": "BQFCCCIRTOLPEF-VHEBQXMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Oil Orange SS",
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            "GC",
            "EQ"
        ],
        "pka": "1:11:11.84",
        "pkb": "1:11:-6.40;1:12:-4.46;1:13:0.17",
        "smiles": "Cc1ccccc1/N=N/c1c(O)ccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palygorskite",
        "abstract_compound": null,
        "aliases": [
            "Name: Attapulgite; Palygorskite",
            "KEGG: C19288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H9AlFeMgO15Si4",
        "id": "cpd20546",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Palygorskite",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Panfuran S",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroxymethylfuratrizine; Panfuran S",
            "KEGG: C19289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N5O5",
        "id": "cpd20547",
        "inchikey": "RQWQIVXLPCFXCO-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Panfuran S",
        "notes": [
            "GC"
        ],
        "pka": "1:20:13.29;1:21:13.97",
        "pkb": "1:2:1.59;1:5:-2.46;1:10:-4.13;1:20:-3.41;1:21:-3.41",
        "smiles": "O=[N+]([O-])c1ccc(/C=C/c2cnc(N(CO)CO)nn2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenazopyridine hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenazopyridine hydrochloride",
            "KEGG: C19290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.32,
        "deltagerr": 6.61,
        "formula": "C11H12ClN5",
        "id": "cpd20548",
        "inchikey": "QQBPIHBUCMDKFG-GEEYTBSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phenazopyridine hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:18.85;2:1:-7.00",
        "pkb": "1:3:-4.13;1:5:6.86;1:6:-7.30;1:7:0.65",
        "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)[nH+]1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenyl glycidyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenyl glycidyl ether",
            "KEGG: C19291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.11,
        "deltagerr": 1.2,
        "formula": "C9H10O2",
        "id": "cpd20549",
        "inchikey": "FQYUMYWMJTYZTK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "Phenyl glycidyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.98;1:11:-4.11",
        "smiles": "c1ccc(OCC2CO2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Talc",
        "abstract_compound": null,
        "aliases": [
            "Name: Talc",
            "KEGG: C19292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2Mg3O12Si4",
        "id": "cpd20550",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Talc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ponceau 3R",
        "abstract_compound": null,
        "aliases": [
            "Name: Ponceau 3R",
            "KEGG: C19293"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -182.62,
        "deltagerr": 7.26,
        "formula": "C19H17N2Na2O7S2",
        "id": "cpd20551",
        "inchikey": "ZACKGRTYZWEINS-BFUOAJNWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ponceau 3R",
        "notes": [
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        ],
        "pka": "1:22:10.58;1:24:-2.18;1:28:-2.93;2:1:3.09",
        "pkb": "1:11:-5.66;1:12:0.38;1:22:-6.93",
        "smiles": "Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C.[Na+].[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ponceau MX",
        "abstract_compound": null,
        "aliases": [
            "Name: Acid Red 26; Ponceau MX",
            "KEGG: C19294"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -180.99,
        "deltagerr": 7.17,
        "formula": "C18H15N2Na2O7S2",
        "id": "cpd20552",
        "inchikey": "NZDMTNFFTLVJIV-HVARVCSCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ponceau MX",
        "notes": [
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        ],
        "pka": "1:21:10.58;1:23:-2.18;1:27:-2.94;2:1:3.09",
        "pkb": "1:11:-5.62;1:12:0.33;1:21:-6.93",
        "smiles": "Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1.[Na+].[NaH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium bromate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium bromate",
            "KEGG: C19295"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "BrKO3",
        "id": "cpd20553",
        "inchikey": "YKMIIXZZCULMJS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Potassium bromate",
        "notes": [
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        ],
        "pka": "1:4:1.27;2:1:3.09",
        "pkb": "",
        "smiles": "[K+].[O-][Br+2]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Propane sultone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Propane sultone",
            "KEGG: C19296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6O3S",
        "id": "cpd20554",
        "inchikey": "FSSPGSAQUIYDCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "1,3-Propane sultone",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=S1(=O)CCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propiolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Propiolactone; beta-Propiolactone",
            "KEGG: C19297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.29,
        "deltagerr": 0.91,
        "formula": "C3H4O2",
        "id": "cpd20555",
        "inchikey": "VEZXCJBBBCKRPI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "Propiolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-7.06",
        "smiles": "O=C1CCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium ortho-phenylphenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium ortho-phenylphenate",
            "KEGG: C19298"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 111.73,
        "deltagerr": 1.13,
        "formula": "C12H10NaO",
        "id": "cpd20556",
        "inchikey": "KSQXVLVXUFHGJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium ortho-phenylphenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:9.69;2:1:3.09",
        "pkb": "1:13:-5.58",
        "smiles": "Oc1ccccc1-c1ccccc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrafluoroethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrafluoroethylene",
            "KEGG: C19299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2F4",
        "id": "cpd20557",
        "inchikey": "BFKJFAAPBSQJPD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Tetrafluoroethylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FC(F)=C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetranitromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetranitromethane; tetranitromethane",
            "EcoCyc: TETRANITROMETHANE",
            "KEGG: C19300",
            "MetaCyc: TETRANITROMETHANE",
            "PlantCyc: TETRANITROMETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CN4O8",
        "id": "cpd20558",
        "inchikey": "NYTOUQBROMCLBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "Tetranitromethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitroso-N-methylurethane",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitroso-N-methylurethane",
            "KEGG: C19301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8N2O3",
        "id": "cpd20559",
        "inchikey": "CAUBWLYZCDDYEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "N-Nitroso-N-methylurethane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-6.50",
        "smiles": "CCOC(=O)N(C)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioacetamide",
            "KEGG: C19302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5NS",
        "id": "cpd20560",
        "inchikey": "YUKQRDCYNOVPGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Thioacetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:13.36",
        "pkb": "",
        "smiles": "CC(N)=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Thiodianiline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Thiobisbenzenamine; 4,4'-Thiodianiline",
            "KEGG: C19303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 192.83,
        "deltagerr": 1.69,
        "formula": "C12H12N2S",
        "id": "cpd20561",
        "inchikey": "ICNFHJVPAJKPHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "4,4'-Thiodianiline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:4.24;1:15:3.35",
        "smiles": "Nc1ccc(Sc2ccc(N)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-sulfanyl-3,4-dihydropyrimidin-4-one; 2-thiouracil; 4-Hydroxy-2-pyrimidinethiol; Antagothyroid; Thiouracil; antagothyroid; thiouracil",
            "KEGG: C19304",
            "MetaCyc: CPD-11283; CPD-21055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.92,
        "deltagerr": 3.2,
        "formula": "C4H4N2OS",
        "id": "cpd20562",
        "inchikey": "ZEMGGZBWXRYJHK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "Thiouracil",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.08;1:5:8.11",
        "pkb": "1:8:-3.44",
        "smiles": "O=c1cc[nH]c(=S)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichlormethine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',2''-Trichlorotriethylamine hydrochloride; Trichlormethine",
            "KEGG: C19305"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 106.73,
        "deltagerr": 2.07,
        "formula": "C6H12Cl4N",
        "id": "cpd20563",
        "inchikey": "VEAUDLLZYJVHRI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trichlormethine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:1:4.83",
        "smiles": "ClCCN(CCCl)CCCl.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trp-P-1",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole; Trp-P-1",
            "KEGG: C19306"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 206.74,
        "deltagerr": 2.27,
        "formula": "C13H14N3",
        "id": "cpd20564",
        "inchikey": "LVTKHGUGBGNBPL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "Trp-P-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.45",
        "pkb": "1:11:9.97;1:15:-8.83",
        "smiles": "Cc1c(N)[nH+]c(C)c2c1[nH]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trypan Blue",
        "abstract_compound": null,
        "aliases": [
            "Name: Trypan Blue",
            "KEGG: C19307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -346.57,
        "deltagerr": 14.52,
        "formula": "C34H24N6Na4O14S4",
        "id": "cpd20565",
        "inchikey": "GLNADSQYFUSGOU-GPTZEZBUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trypan Blue",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.95;1:14:-2.82;1:17:19.06;1:19:-4.15;1:49:11.55;1:50:19.06;1:52:-2.26;1:56:-3.59;2:1:3.09;3:1:3.09;4:1:3.09;5:1:3.09",
        "pkb": "1:12:-6.61;1:17:2.38;1:49:-6.61;1:50:1.78",
        "smiles": "Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vanadium pentoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Vanadium pentoxide",
            "KEGG: C19308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O5V2",
        "id": "cpd20566",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Vanadium pentoxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-butenoate; Vinyl acetate; but-3-enoate; vinyl acetate; vinylacetate",
            "KEGG: C19309",
            "MetaCyc: VINYL-ACETATE",
            "PlantCyc: VINYL-ACETATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.28,
        "deltagerr": 0.59,
        "formula": "C4H6O2",
        "id": "cpd20567",
        "inchikey": "XTXRWKRVRITETP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Vinyl acetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-7.12",
        "smiles": "C=COC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Vinylcyclohexene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Vinyl-1-cyclohexene; 4-Vinylcyclohexene",
            "KEGG: C19310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.95,
        "deltagerr": 1.89,
        "formula": "C8H12",
        "id": "cpd20568",
        "inchikey": "BBDKZWKEPDTENS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "4-Vinylcyclohexene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC1CC=CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Vinylcyclohexene diepoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Vinylcyclohexene diepoxide",
            "KEGG: C19311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.8,
        "deltagerr": 4.07,
        "formula": "C8H12O2",
        "id": "cpd20569",
        "inchikey": "OECTYKWYRCHAKR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "4-Vinylcyclohexene diepoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-4.49;1:10:-3.89",
        "smiles": "C1CC2OC2CC1C1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acenaphthene",
        "abstract_compound": null,
        "aliases": [
            "Name: Acenaphthene",
            "KEGG: C19312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10",
        "id": "cpd20570",
        "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Acenaphthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2c3c(cccc3c1)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HTLV-1 basic zipper factor",
        "abstract_compound": null,
        "aliases": [
            "Name: HBZ; HTLV-1 basic zipper factor",
            "KEGG: C19313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20571",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "HTLV-1 basic zipper factor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acepyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Dihydrocyclopenta[cd]pyrene; Acepyrene",
            "KEGG: C19314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H12",
        "id": "cpd20572",
        "inchikey": "LEYRJZXFRUAKLV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Acepyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2ccc3ccc4c5c(cc(c1)c2c35)CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acridine orange",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-Bis(dimethylamino)acridine; Acridine orange",
            "KEGG: C19315"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 298.04,
        "deltagerr": 4.03,
        "formula": "C17H20N3",
        "id": "cpd20573",
        "inchikey": "DPKHZNPWBDQZCN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "Acridine orange",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:8.17;1:15:2.45;1:18:1.52",
        "smiles": "CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Allyl chloride",
            "KEGG: C19316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.9,
        "deltagerr": 0.55,
        "formula": "C3H5Cl",
        "id": "cpd20574",
        "inchikey": "OSDWBNJEKMUWAV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "Allyl chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allyl isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Allyl isothiocyanate; Mustard oil; allyl isothiocyanate",
            "KEGG: C19317",
            "MetaCyc: CPD-19501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NS",
        "id": "cpd20575",
        "inchikey": "ZOJBYZNEUISWFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.0,
        "name": "Allyl isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:0.65",
        "smiles": "C=CCN=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allyl isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: Allyl isovalerate",
            "KEGG: C19318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.61,
        "deltagerr": 0.75,
        "formula": "C8H14O2",
        "id": "cpd20576",
        "inchikey": "HOMAGVUCNZNWBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "Allyl isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.05",
        "smiles": "C=CCOC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Aminoacenaphthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Acenaphthenamine; 5-Aminoacenaphthene",
            "KEGG: C19319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11N",
        "id": "cpd20577",
        "inchikey": "JEUAWMJVEYFVNJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "5-Aminoacenaphthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:4.38",
        "smiles": "Nc1ccc2c3c(cccc13)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Amino-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-2-methylanthraquinone",
            "KEGG: C19320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.15,
        "deltagerr": 3.65,
        "formula": "C15H11NO2",
        "id": "cpd20578",
        "inchikey": "ZLCUIOWQYBYEBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "1-Amino-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:19.67",
        "pkb": "1:15:-9.45;1:16:-8.43;1:17:1.50",
        "smiles": "Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-nitrophenol",
            "KEGG: C19321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N2O3",
        "id": "cpd20579",
        "inchikey": "VLZVIIYRNMWPSN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-Amino-4-nitrophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:7.86;1:11:19.10",
        "pkb": "1:7:-7.21;1:11:1.89",
        "smiles": "Nc1cc([N+](=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-5-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-nitrophenol",
            "KEGG: C19322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N2O3",
        "id": "cpd20580",
        "inchikey": "DOPJTDJKZNWLRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-Amino-5-nitrophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.84;1:11:8.69",
        "pkb": "1:10:2.33;1:11:-6.17",
        "smiles": "Nc1ccc([N+](=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Amino-2-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Amino-2-nitrophenol",
            "KEGG: C19323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N2O3",
        "id": "cpd20581",
        "inchikey": "WHODQVWERNSQEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "4-Amino-2-nitrophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.65",
        "pkb": "1:8:-7.06;1:9:2.92",
        "smiles": "Nc1ccc(O)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-5-nitrothiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-nitrothiazole; Aminonitrothiazole",
            "KEGG: C19324"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3N3O2S",
        "id": "cpd20582",
        "inchikey": "MIHADVKEHAFNPG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "2-Amino-5-nitrothiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:14.12",
        "pkb": "1:3:0.77",
        "smiles": "Nc1ncc([N+](=O)[O-])s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Aminoundecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Aminoundecanoic acid",
            "KEGG: C19325"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.67,
        "deltagerr": 0.84,
        "formula": "C11H23NO2",
        "id": "cpd20583",
        "inchikey": "GUOSQNAUYHMCRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "11-Aminoundecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.65",
        "pkb": "1:1:10.21",
        "smiles": "[NH3+]CCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "para-Anisidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-4-methoxybenzene; 4-anisidine; 4-methoxyaniline; p-anisidine; para-Anisidine",
            "KEGG: C19326",
            "MetaCyc: CPD0-2527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.8,
        "deltagerr": 1.12,
        "formula": "C7H9NO",
        "id": "cpd20584",
        "inchikey": "BHAAPTBBJKJZER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "para-Anisidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.72;1:9:5.11",
        "smiles": "COc1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthanthrene; Dibenzo[cd,jk]pyrene",
            "KEGG: C19327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H12",
        "id": "cpd20585",
        "inchikey": "YFIJJNAKSZUOLT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Anthanthrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Antimony trisulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Antimony trisulfide",
            "KEGG: C19328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "S3Sb2",
        "id": "cpd20586",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Antimony trisulfide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apholate",
        "abstract_compound": null,
        "aliases": [
            "Name: Apholate",
            "KEGG: C19329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24N9P3",
        "id": "cpd20587",
        "inchikey": "PXZAWHSJYIECNQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "Apholate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:2.74;1:4:-7.17;1:6:5.75;1:8:-8.36",
        "smiles": "C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "para-Aramid fibrils",
        "abstract_compound": null,
        "aliases": [
            "Name: Kevlar 49; para-Aramid fibrils",
            "KEGG: C19330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10N2O2R2",
        "id": "cpd20588",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "para-Aramid fibrils",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(1-Aziridinyl)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Aziridineethanol; 2-(1-Aziridinyl)ethanol",
            "KEGG: C19332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.6,
        "deltagerr": 1.46,
        "formula": "C4H9NO",
        "id": "cpd20589",
        "inchikey": "VYONOYYDEFODAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "2-(1-Aziridinyl)ethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.59",
        "pkb": "1:1:-2.54;1:4:6.24",
        "smiles": "OCCN1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aziridyl benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Aziridyl benzoquinone; Benzoquinone aziridine",
            "KEGG: C19333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.05,
        "deltagerr": 3.27,
        "formula": "C16H22N2O6",
        "id": "cpd20590",
        "inchikey": "ASWYYIAZATTZLB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Aziridyl benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.87;1:12:-3.76;1:14:-5.48;1:17:-4.29;1:19:-8.65;1:20:-9.90",
        "smiles": "COCCOC1=C(N2CC2)C(=O)C(OCCOC)=C(N2CC2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: Azobenzene",
            "KEGG: C19334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.4,
        "deltagerr": 6.51,
        "formula": "C12H10N2",
        "id": "cpd20591",
        "inchikey": "DMLAVOWQYNRWNQ-BUHFOSPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Azobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:0.42;1:8:-3.13",
        "smiles": "c1ccc(/N=N/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11H-Benz[bc]aceanthrylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 11H-Benz[bc]aceanthrylene",
            "KEGG: C19335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H12",
        "id": "cpd20592",
        "inchikey": "YZLKDBSYQYEZSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "11H-Benz[bc]aceanthrylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:15.39",
        "pkb": "",
        "smiles": "c1ccc2c3c4c(ccc5cccc(c54)C3)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benz[l]aceanthrylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benz[l]aceanthrylene",
            "KEGG: C19336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd20593",
        "inchikey": "ICRHCNSZHYPRNZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Benz[l]aceanthrylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1=Cc2c3c1cccc3cc1ccc3ccccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benz[a]acridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Benz[a]acridine",
            "KEGG: C19337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 204.09,
        "deltagerr": 3.51,
        "formula": "C17H11N",
        "id": "cpd20594",
        "inchikey": "JEGZRTMZYUDVBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Benz[a]acridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:5.97",
        "smiles": "c1ccc2nc3ccc4ccccc4c3cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benz[c]acridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Azabenz[a]anthracene; Benz[c]acridine",
            "KEGG: C19338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 204.13,
        "deltagerr": 3.51,
        "formula": "C17H11N",
        "id": "cpd20595",
        "inchikey": "OAPPEBNXKAKQGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "Benz[c]acridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:5.42",
        "smiles": "c1ccc2nc3c(ccc4ccccc43)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[b]chrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2:6,7-Dibenzophenanthrene; Benzo[b]chrysene",
            "KEGG: C19339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.18,
        "deltagerr": 5.15,
        "formula": "C22H14",
        "id": "cpd20596",
        "inchikey": "YYGRIGYJXSQDQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Benzo[b]chrysene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2cc3c(ccc4c5ccccc5ccc34)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[g]chrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[g]chrysene",
            "KEGG: C19340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.5,
        "deltagerr": 7.73,
        "formula": "C22H14",
        "id": "cpd20597",
        "inchikey": "JZOIZKBKSZMVRV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Benzo[g]chrysene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1c3ccccc3c3ccccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]fluoranthene",
            "KEGG: C19341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd20598",
        "inchikey": "OQDXASJSCOTNQS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Benzo[a]fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)-c1cccc3cc4ccccc4c-2c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[ghi]fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,13-Benzofluoranthene; Benzo[ghi]fluoranthene",
            "KEGG: C19342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H10",
        "id": "cpd20599",
        "inchikey": "YEIHPPOCKIHUQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Benzo[ghi]fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2c3c(c1)ccc1ccc4cccc-2c4c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[a]fluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 11H-Benzo[a]fluorene; Benzo[a]fluorene",
            "KEGG: C19343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 196.48,
        "deltagerr": 4.08,
        "formula": "C17H12",
        "id": "cpd20600",
        "inchikey": "HKMTVMBEALTRRR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Benzo[a]fluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.93",
        "pkb": "",
        "smiles": "c1ccc2c(c1)Cc1c-2ccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[c]fluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7H-Benzo[c]fluorene; Benzo[c]fluorene",
            "KEGG: C19344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 196.48,
        "deltagerr": 4.08,
        "formula": "C17H12",
        "id": "cpd20601",
        "inchikey": "FRIJWEQBTIZQMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Benzo[c]fluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.99",
        "pkb": "",
        "smiles": "c1ccc2c(c1)Cc1ccc3ccccc3c1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "para-Benzoquinone dioxime",
        "abstract_compound": null,
        "aliases": [
            "Name: para-Benzoquinone dioxime",
            "KEGG: C19345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.08,
        "deltagerr": 8.24,
        "formula": "C6H6N2O2",
        "id": "cpd20602",
        "inchikey": "LNHURPJLTHSVMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "para-Benzoquinone dioxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:8.35;1:10:10.66",
        "pkb": "1:7:0.56;1:8:-3.49",
        "smiles": "ON=C1C=CC(=NO)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyl peroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoyl peroxide",
            "KEGG: C19346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.96,
        "deltagerr": 1.5,
        "formula": "C14H10O4",
        "id": "cpd20603",
        "inchikey": "OMPJBNCRMGITSC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "Benzoyl peroxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.17;1:13:-8.66",
        "smiles": "O=C(OOC(=O)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(1-aziridinyl)morpholinophosphine sulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(1-aziridinyl)morpholinophosphine sulfide",
            "KEGG: C19347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N3OPS",
        "id": "cpd20604",
        "inchikey": "RQOLZRKNRJWASP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "Bis(1-aziridinyl)morpholinophosphine sulfide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-1.08;1:4:-5.91;1:5:-0.07;1:8:-4.82",
        "smiles": "S=P(N1CCOCC1)(N1CC1)N1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Bis(chloromethoxy)ethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Bis(chloromethoxy)ethane",
            "KEGG: C19348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.28,
        "deltagerr": 1.11,
        "formula": "C4H8Cl2O2",
        "id": "cpd20605",
        "inchikey": "IDFLGSYEBJNWMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "1,2-Bis(chloromethoxy)ethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.94;1:6:-4.59",
        "smiles": "ClCOCCOCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Bis(chloromethoxymethyl)benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Bis(chloromethoxymethyl)benzene",
            "KEGG: C19349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.83,
        "deltagerr": 1.32,
        "formula": "C10H12Cl2O2",
        "id": "cpd20606",
        "inchikey": "BXIVHTWXKYBJEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1,4-Bis(chloromethoxymethyl)benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-3.96;1:12:-4.56",
        "smiles": "ClCOCc1ccc(COCCl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(2,3-epoxycyclopentyl)ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(2,3-epoxycyclopentyl)ether",
            "KEGG: C19351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.8,
        "deltagerr": 4.9,
        "formula": "C10H14O3",
        "id": "cpd20607",
        "inchikey": "ADAHGVUHKDNLEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "Bis(2,3-epoxycyclopentyl)ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-4.25;1:12:-3.74;1:13:-4.75",
        "smiles": "C1CC2OC2C1OC1CCC2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brilliant Blue",
        "abstract_compound": null,
        "aliases": [
            "Name: Brilliant Blue; Brilliant Blue FCF, disodium salt; Brilliant blue; Brilliant blue FCF, disodium salt; Food blue No.1",
            "KEGG: C19352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H34N2Na2O9S3",
        "id": "cpd20608",
        "inchikey": "SGHZXLIDFTYFHQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Brilliant Blue",
        "notes": [
            "GC"
        ],
        "pka": "1:26:-1.84;1:45:-1.34;1:49:-2.36;2:1:3.09;3:1:3.09",
        "pkb": "1:34:3.50",
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromochloroacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromochloroacetonitrile",
            "KEGG: C19353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HBrClN",
        "id": "cpd20609",
        "inchikey": "BMWPPNAUMLRKML-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Bromochloroacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CC(Cl)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bromoethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Bromoethane; Ethyl bromide",
            "KEGG: C19354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5Br",
        "id": "cpd20610",
        "inchikey": "RDHPKYGYEGBMSE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "Bromoethane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Butoxyethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Butoxyethanol",
            "KEGG: C19355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.35,
        "deltagerr": 0.54,
        "formula": "C6H14O2",
        "id": "cpd20611",
        "inchikey": "POAOYUHQDCAZBD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "2-Butoxyethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.12",
        "pkb": "1:1:-2.75;1:4:-4.14",
        "smiles": "CCCCOCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-tert-Butoxy-2-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(1,1-Dimethylethoxy)-2-propanol; 1-tert-Butoxy-2-propanol; Propylene glycol mono-t-buthyl ether",
            "KEGG: C19356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.83,
        "deltagerr": 1.19,
        "formula": "C7H16O2",
        "id": "cpd20612",
        "inchikey": "GQCZPFJGIXHZMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "1-tert-Butoxy-2-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.85",
        "pkb": "1:4:-4.18;1:6:-2.86",
        "smiles": "CC(O)COC(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Carbethoxypsoralen",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Carbethoxypsoralen",
            "KEGG: C19357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.78,
        "deltagerr": 3.01,
        "formula": "C14H10O5",
        "id": "cpd20613",
        "inchikey": "CFQAMEDTKHNQTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "3-Carbethoxypsoralen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-2.89;1:14:-9.19;1:19:-6.99",
        "smiles": "CCOC(=O)c1cc2cc3ccoc3cc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carmoisine",
        "abstract_compound": null,
        "aliases": [
            "Name: Azorubin; C.I. Acid Red 14; Carmoisine",
            "KEGG: C19358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.92,
        "deltagerr": 7.8,
        "formula": "C20H12N2Na2O7S2",
        "id": "cpd20614",
        "inchikey": "YSVBPNGJESBVRM-ZPZFBZIMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carmoisine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:11.12;1:13:-2.13;1:29:-3.18;2:1:3.09;3:1:3.09",
        "pkb": "1:11:-6.65;1:16:-5.54;1:17:-1.09",
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)c2ccccc12.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloramine",
            "KEGG: C19359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2ClN",
        "id": "cpd20615",
        "inchikey": "QDHHCQZDFGDHMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 51.0,
        "name": "Chloramine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:1.75",
        "smiles": "NCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroacetonitrile",
            "KEGG: C19360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.58,
        "deltagerr": 4.95,
        "formula": "C2H2ClN",
        "id": "cpd20616",
        "inchikey": "RENMDAKOXSCIGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Chloroacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorodifluoromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorodifluoromethane",
            "KEGG: C19361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHClF2",
        "id": "cpd20617",
        "inchikey": "VOPWNXZWBYDODV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Chlorodifluoromethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FC(F)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorofluoromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorofluoromethane",
            "KEGG: C19362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2ClF",
        "id": "cpd20618",
        "inchikey": "XWCDCDSDNJVCLO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 68.0,
        "name": "Chlorofluoromethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Chloro-2-methylpropene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Chloro-2-methylpropene",
            "KEGG: C19363"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.59,
        "deltagerr": 0.51,
        "formula": "C4H7Cl",
        "id": "cpd20619",
        "inchikey": "OHXAOPZTJOUYKM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "3-Chloro-2-methylpropene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Chloro-3-nitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Chloro-3-nitrobenzene; 1-chloro-3-nitrobenzene; 3-chloronitrobenzene",
            "KEGG: C19364",
            "MetaCyc: CPD-18107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4ClNO2",
        "id": "cpd20620",
        "inchikey": "KMAQZIILEGKYQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "1-Chloro-3-nitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloro-meta-phenylenediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloro-1,3-benzenediamine; 4-Chloro-meta-phenylenediamine",
            "KEGG: C19365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.81,
        "deltagerr": 1.2,
        "formula": "C6H7ClN2",
        "id": "cpd20621",
        "inchikey": "ZWUBBMDHSZDNTA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "4-Chloro-meta-phenylenediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:1.50;1:9:4.11",
        "smiles": "Nc1ccc(Cl)c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Chloro-ortho-toluidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Chloro-o-toluidine; 5-Chloro-ortho-toluidine",
            "KEGG: C19366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.15,
        "deltagerr": 0.67,
        "formula": "C7H8ClN",
        "id": "cpd20622",
        "inchikey": "WRZOMWDJOLIVQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "5-Chloro-ortho-toluidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:3.35",
        "smiles": "Cc1ccc(Cl)cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloro-1,1,1-trifluoroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloro-1,1,1-trifluoroethane",
            "KEGG: C19367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2ClF3",
        "id": "cpd20623",
        "inchikey": "CYXIKYKBLDZZNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "2-Chloro-1,1,1-trifluoroethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FC(F)(F)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chromium (III)",
        "abstract_compound": null,
        "aliases": [
            "Name: Chromium (III); Chromium (III) ion; Cr(III); Cr3+; chromic ion; chromium(3+) ion; chromium(III); chromium(III) cation",
            "EcoCyc: CR+3",
            "KEGG: C19368",
            "MetaCyc: CR+3",
            "PlantCyc: CR+3"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cr",
        "id": "cpd20624",
        "inchikey": "BFGKITSFLPAWGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 52.0,
        "name": "Chromium (III)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cr+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chrysoidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrysoidine",
            "KEGG: C19369"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 103.52,
        "deltagerr": 6.58,
        "formula": "C12H12ClN4",
        "id": "cpd20625",
        "inchikey": "MCTQNEBFZMBRSQ-GEEYTBSJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chrysoidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:18.06;2:1:-7.00",
        "pkb": "1:7:-4.40;1:8:0.81;1:15:3.57;1:16:-1.63",
        "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CI Acid Orange 3",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Anilino-5-(2,4-dinitroanilino)-benzenesulfonic acid; C.I. Acid Orange 3; CI Acid Orange 3",
            "KEGG: C19370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H13N4NaO7S",
        "id": "cpd20626",
        "inchikey": "KKBFCPLWFWQNFB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CI Acid Orange 3",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.67;1:15:-4.14;1:18:15.13;2:1:3.09",
        "pkb": "1:7:0.38;1:18:-4.11",
        "smiles": "O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CI Acid Orange 20",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Acid Orange 20; CI Acid Orange 20",
            "KEGG: C19371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.0,
        "deltagerr": 6.89,
        "formula": "C16H11N2NaO4S",
        "id": "cpd20627",
        "inchikey": "AZLXCBPKSXFMET-ZAGWXBKKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 10000000.0,
        "name": "CI Acid Orange 20",
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            "EQ"
        ],
        "pka": "1:8:-2.56;1:23:7.56;2:1:3.09",
        "pkb": "1:11:-4.32;1:12:0.19;1:23:-7.10",
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CI Orange G",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Orange G; CI Orange G",
            "KEGG: C19372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.73,
        "deltagerr": 7.05,
        "formula": "C16H10N2Na2O7S2",
        "id": "cpd20628",
        "inchikey": "HSXUHWZMNJHFRV-QIKYXUGXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CI Orange G",
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        ],
        "pka": "1:19:11.78;1:21:-2.22;1:25:-2.96;2:1:3.09;3:1:3.09",
        "pkb": "1:11:-5.48;1:12:-0.32;1:19:-6.41",
        "smiles": "O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CI Pigment Red 3",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Pigment Red 3; CI Pigment Red 3",
            "KEGG: C19373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H13N3O3",
        "id": "cpd20629",
        "inchikey": "ZLFVRXUOSPRRKQ-VHEBQXMUSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "CI Pigment Red 3",
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            "EQ"
        ],
        "pka": "1:23:11.08",
        "pkb": "1:7:-6.23;1:8:-2.04;1:23:-7.15",
        "smiles": "Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamyl anthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamyl anthranilate",
            "KEGG: C19374"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.35,
        "formula": "C16H15NO2",
        "id": "cpd20630",
        "inchikey": "GABQNAFEZZDSCM-RMKNXTFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "Cinnamyl anthranilate",
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            "EQ",
            "EQU"
        ],
        "pka": "1:14:19.39",
        "pkb": "1:13:-8.26;1:14:2.15",
        "smiles": "Nc1ccccc1C(=O)OC/C=C/c1ccccc1",
        "source": "Primary Database"
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    {
        "abbreviation": "Coronene",
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        "aliases": [
            "Name: Coronene",
            "KEGG: C19375"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H12",
        "id": "cpd20631",
        "inchikey": "VPUGDVKSAQVFFS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 300.0,
        "name": "Coronene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meta-Cresidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxy-2-methyl-benzenamine; m-Cresidine; meta-Cresidine",
            "KEGG: C19376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.46,
        "deltagerr": 1.14,
        "formula": "C8H11NO",
        "id": "cpd20632",
        "inchikey": "CDGNLUSBENXDGG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 137.0,
        "name": "meta-Cresidine",
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:5.00;1:9:-6.64",
        "smiles": "COc1ccc(N)c(C)c1",
        "source": "Primary Database"
    },
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        "abbreviation": "Crotonaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Butenal; Crotonaldehyde",
            "KEGG: C19377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.74,
        "deltagerr": 0.4,
        "formula": "C4H6O",
        "id": "cpd20633",
        "inchikey": "MLUCVPSAIODCQM-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 70.0,
        "name": "Crotonaldehyde",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-4.09",
        "smiles": "C/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclamate; Sodium cyclamate",
            "KEGG: C19378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.51,
        "deltagerr": 1.54,
        "formula": "C6H12NNaO3S",
        "id": "cpd20634",
        "inchikey": "UDIPTWFVPPPURJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cyclamate",
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            "GC",
            "EQ"
        ],
        "pka": "1:2:13.06;1:8:-0.83;2:1:3.09",
        "pkb": "1:8:-9.72",
        "smiles": "O=S(=O)([O-])NC1CCCCC1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclochlorotine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclochlorotine",
            "KEGG: C19379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.4,
        "deltagerr": 5.11,
        "formula": "C24H31Cl2N5O7",
        "id": "cpd20635",
        "inchikey": "BVRQNGBSIAKFAI-LDZHDPLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "Cyclochlorotine",
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            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.27;1:5:17.11;1:21:10.84;1:24:11.72;1:36:14.54;1:38:15.19",
        "pkb": "1:8:4.98;1:36:-2.84;1:38:-2.84",
        "smiles": "CC[C@@H]1NC(=O)[C@@H]2C(Cl)C(Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)N[C@@H](CO)C(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-Cyclopenta[def]chrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-Cyclopenta[def]chrysene",
            "KEGG: C19380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H12",
        "id": "cpd20636",
        "inchikey": "GTDQLJVKXFXBMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "4H-Cyclopenta[def]chrysene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:15.45",
        "pkb": "",
        "smiles": "c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-Cyclopenteno-1,2-benzanthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-1H-benzo[a]cyclopent[h]anthracene; 5,6-Cyclopenteno-1,2-benzanthracene",
            "KEGG: C19381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 248.05,
        "deltagerr": 5.58,
        "formula": "C21H16",
        "id": "cpd20637",
        "inchikey": "UWKBDVGBSYVECO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "5,6-Cyclopenteno-1,2-benzanthracene",
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1cc3c4c(ccc3cc12)CCC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D and C Red No. 9",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Pigment Red 53; D and C Red No. 9",
            "KEGG: C19382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.45,
        "deltagerr": 14.1,
        "formula": "C34H24BaCl2N4O8S2",
        "id": "cpd20638",
        "inchikey": "POJOORKDYOPQLS-FFRZOONGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D and C Red No. 9",
        "notes": [
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            "EQ"
        ],
        "pka": "1:22:-2.68;1:25:11.83;2:1:3.09;3:22:-2.68;3:25:11.83",
        "pkb": "1:11:-1.84;1:12:-6.27;1:25:-6.40;3:11:-1.84;3:12:-6.27;3:25:-6.40",
        "smiles": "Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decabromodiphenyl oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Decabromodiphenyl oxide",
            "KEGG: C19383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.71,
        "deltagerr": 10.69,
        "formula": "C12Br10O",
        "id": "cpd20639",
        "inchikey": "WHHGLZMJPXIBIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 960.0,
        "name": "Decabromodiphenyl oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.82",
        "smiles": "Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Diamino-4-nitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diamino-4-nitrobenzene",
            "KEGG: C19384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O2",
        "id": "cpd20640",
        "inchikey": "RAUWPNXIALNKQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "1,2-Diamino-4-nitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-1.71;1:8:2.14",
        "smiles": "Nc1ccc([N+](=O)[O-])cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Diamino-2-nitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Diamino-2-nitrobenzene",
            "KEGG: C19385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O2",
        "id": "cpd20641",
        "inchikey": "HVHNMNGARPCGGD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "1,4-Diamino-2-nitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.62",
        "pkb": "1:7:-0.26;1:11:3.56",
        "smiles": "Nc1ccc(N)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Diaminotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diaminotoluene; 2-Methyl-1,4-benzenediamine",
            "KEGG: C19386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 131.54,
        "deltagerr": 1.22,
        "formula": "C7H10N2",
        "id": "cpd20642",
        "inchikey": "OBCSAIDCZQSFQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "2,5-Diaminotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:3.14;1:9:6.52",
        "smiles": "Cc1cc(N)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diazomethane",
        "abstract_compound": null,
        "aliases": [
            "Name: Diazomethane",
            "KEGG: C19387"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3N2",
        "id": "cpd20643",
        "inchikey": "PAPCPTGMLUZOCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 43.0,
        "name": "Diazomethane",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.57",
        "pkb": "1:2:-7.90",
        "smiles": "C=[N+]=N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenz[a,c]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[b]triphenylene; Benzotriphenylene; Dibenz[a,c]anthracene",
            "KEGG: C19388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.18,
        "deltagerr": 5.15,
        "formula": "C22H14",
        "id": "cpd20644",
        "inchikey": "RAASUWZPTOJQAY-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Dibenz[a,c]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenz[a,j]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenz[a,j]anthracene; Dibenzo-1,2,7,8-anthracene",
            "KEGG: C19389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.18,
        "deltagerr": 5.15,
        "formula": "C22H14",
        "id": "cpd20645",
        "inchikey": "KLIHYVJAYWCEDM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Dibenz[a,j]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[a,e]fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-Dibenzofluoranthene; Dibenzo[a,e]fluoranthene",
            "KEGG: C19390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20646",
        "inchikey": "JHOWUOKQHJHGMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Dibenzo[a,e]fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)-c1cc3ccccc3c3cc4ccccc4c-2c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13H-Dibenzo[a,g]fluorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 13H-Dibenzo[a,g]fluorene",
            "KEGG: C19391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 236.17,
        "deltagerr": 5.34,
        "formula": "C21H14",
        "id": "cpd20647",
        "inchikey": "QEHKXCNHQCUFRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "13H-Dibenzo[a,g]fluorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.98",
        "pkb": "",
        "smiles": "c1ccc2c3c(ccc2c1)-c1c(ccc2ccccc12)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[h,rst]pentaphene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo[h,rst]pentaphene",
            "KEGG: C19392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H16",
        "id": "cpd20648",
        "inchikey": "LMNAZSSKDBUVFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Dibenzo[h,rst]pentaphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)cc1c3ccccc3c3cc4ccccc4c4ccc2c1c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[a,e]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo[a,e]pyrene; Naphtho[1,2,3,4-def]chrysene",
            "KEGG: C19393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20649",
        "inchikey": "KGHMWBNEMFNJFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Dibenzo[a,e]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)cc1c3ccccc3c3cccc4ccc2c1c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzo[e,l]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo[e,l]pyrene",
            "KEGG: C19394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20650",
        "inchikey": "BMIAHKYKCHRGBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Dibenzo[e,l]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)c1cccc3c4ccccc4c4cccc2c4c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichloroacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichloroacetonitrile",
            "KEGG: C19395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.5,
        "deltagerr": 4.99,
        "formula": "C2HCl2N",
        "id": "cpd20651",
        "inchikey": "STZZWJCGRKXEFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "Dichloroacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CC(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibromoacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibromoacetonitrile",
            "KEGG: C19396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HBr2N",
        "id": "cpd20652",
        "inchikey": "NDSBDLSWTGLNQA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "Dibromoacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CC(Br)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dichlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dichlorobenzene; 1,3-dichlorobenzene; m-dichlorobenzene; meta-Dichlorobenzene; meta-dichlorobenzene",
            "KEGG: C19397",
            "MetaCyc: CPD-10603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.51,
        "deltagerr": 0.71,
        "formula": "C6H4Cl2",
        "id": "cpd20653",
        "inchikey": "ZPQOPVIELGIULI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "1,3-Dichlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,4-Dichlorobutene",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-1,4-Dichloro-2-butene; trans-1,4-Dichlorobutene",
            "KEGG: C19398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.41,
        "deltagerr": 0.85,
        "formula": "C4H6Cl2",
        "id": "cpd20654",
        "inchikey": "FQDIANVAWVHZIR-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "trans-1,4-Dichlorobutene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC/C=C/CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Dichloro-para-phenylenediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Dichloro-1,4-benzenediamine; 2,6-Dichloro-para-phenylenediamine",
            "KEGG: C19399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.56,
        "deltagerr": 1.22,
        "formula": "C6H6Cl2N2",
        "id": "cpd20655",
        "inchikey": "HQCHAOKWWKLXQH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "2,6-Dichloro-para-phenylenediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:0.45;1:10:4.35",
        "smiles": "Nc1cc(Cl)c(N)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N'-Diethylthiourea",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Diethyl-2-thiourea; N,N'-Diethylthiourea",
            "KEGG: C19400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12N2S",
        "id": "cpd20656",
        "inchikey": "FLVIGYVXZHLUHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "N,N'-Diethylthiourea",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.35;1:5:18.03",
        "pkb": "",
        "smiles": "CCNC(=S)NCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroaceanthrylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dihydroaceanthrylene; Dihydroaceanthrylene",
            "KEGG: C19401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12",
        "id": "cpd20657",
        "inchikey": "XTAHYROJKCXMOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Dihydroaceanthrylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c3c4c(cccc4cc2c1)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethoxane",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethoxane",
            "KEGG: C19402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.91,
        "deltagerr": 2.05,
        "formula": "C8H14O4",
        "id": "cpd20658",
        "inchikey": "PHMNXPYGVPEQSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "Dimethoxane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-4.11;1:4:-5.00;1:12:-7.15",
        "smiles": "CC(=O)OC1CC(C)OC(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-Dimethoxybenzidine-4,4'-diisocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Dimethoxybenzidine-4,4'-diisocyanate",
            "KEGG: C19403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12N2O4",
        "id": "cpd20659",
        "inchikey": "QZWKEPYTBWZJJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "3,3'-Dimethoxybenzidine-4,4'-diisocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-9.30;1:15:-9.92;1:16:-4.61;1:18:-5.21",
        "smiles": "COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Dimethylangelicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Dimethylangelicin",
            "KEGG: C19404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.96,
        "deltagerr": 2.94,
        "formula": "C13H10O3",
        "id": "cpd20660",
        "inchikey": "ZUOUYRRXKPHFSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4,4'-Dimethylangelicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.00;1:13:-2.79",
        "smiles": "Cc1cc(=O)oc2c1ccc1occ(C)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5'-Dimethylangelicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5'-Dimethylangelicin",
            "KEGG: C19405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.96,
        "deltagerr": 2.94,
        "formula": "C13H10O3",
        "id": "cpd20661",
        "inchikey": "PFFGIQUVLUEURV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "4,5'-Dimethylangelicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.01;1:13:-2.82",
        "smiles": "Cc1cc2c(ccc3c(C)cc(=O)oc32)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dimethyl hydrogen phosphite",
        "abstract_compound": null,
        "aliases": [
            "Name: Dimethyl hydrogen phosphite",
            "KEGG: C19406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H7O3P",
        "id": "cpd20662",
        "inchikey": "HZCDANOFLILNSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "Dimethyl hydrogen phosphite",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-7.74",
        "smiles": "CO[PH](=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Dimethylphenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Dimethylphenanthrene",
            "KEGG: C19407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.12,
        "deltagerr": 2.73,
        "formula": "C16H14",
        "id": "cpd20663",
        "inchikey": "DWMAJXVIIUYYOH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "1,4-Dimethylphenanthrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(C)c2c1ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-Dinitropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dinitropyrene",
            "KEGG: C19408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H8N2O4",
        "id": "cpd20664",
        "inchikey": "KTNUVDBUEAQUON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "1,3-Dinitropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinitrosopentamethylenetetramine",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinitrosopentamethylenetetramine",
            "KEGG: C19409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10N6O2",
        "id": "cpd20665",
        "inchikey": "MWRWFPQBGSZWNV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "Dinitrosopentamethylenetetramine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:3.81;1:6:1.42;1:12:2.23;1:13:0.49",
        "smiles": "O=NN1CN2CN(C1)CN(N=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dinitrotoluene",
            "KEGG: C19410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O4",
        "id": "cpd20666",
        "inchikey": "RUIFULUFLANOCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "3,5-Dinitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4'-Diphenyldiamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4'-Diaminobiphenyl; 2,4'-Diphenyldiamine",
            "KEGG: C19411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.6,
        "deltagerr": 1.43,
        "formula": "C12H12N2",
        "id": "cpd20667",
        "inchikey": "RDMFEHLCCOQUMH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "2,4'-Diphenyldiamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:3.30;1:14:4.56",
        "smiles": "Nc1ccc(-c2ccccc2N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disperse Yellow 3",
        "abstract_compound": null,
        "aliases": [
            "Name: Disperse Yellow 3; N-[4-[2-(2-hydroxy-5-methylphenyl)diazenyl]phenyl]-acetamide",
            "KEGG: C19412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.46,
        "deltagerr": 6.62,
        "formula": "C15H15N3O2",
        "id": "cpd20668",
        "inchikey": "PXOZAFXVEWKXED-ISLYRVAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Disperse Yellow 3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:12.37;1:17:14.10",
        "pkb": "1:7:-4.06;1:8:-0.07;1:15:-6.34;1:20:-5.63",
        "smiles": "CC(=O)Nc1ccc(/N=N/c2cc(C)ccc2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxefazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Doxefazepam",
            "KEGG: C19413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.65,
        "deltagerr": 2.07,
        "formula": "C17H14ClFN2O3",
        "id": "cpd20669",
        "inchikey": "VOJLELRQLPENHL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "Doxefazepam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.56;1:24:10.67",
        "pkb": "1:5:-2.34;1:16:-2.55;1:24:-4.69",
        "smiles": "O=C1C(O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Doxylamine succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Doxylamine succinate",
            "KEGG: C19414"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.89,
        "deltagerr": 2.11,
        "formula": "C21H27N2O5",
        "id": "cpd20670",
        "inchikey": "KBAUFVUYFNWQFM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Doxylamine succinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:5:3.55;2:7:5.69",
        "pkb": "1:4:-8.03;1:7:3.23;1:18:8.87",
        "smiles": "C[NH+](C)CCOC(C)(c1ccccc1)c1ccccn1.O=C([O-])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dulcin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dulcin; p-Ethoxyphenylurea",
            "KEGG: C19415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.71,
        "deltagerr": 1.31,
        "formula": "C9H12N2O2",
        "id": "cpd20671",
        "inchikey": "GGLIEWRLXDLBBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "Dulcin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.43",
        "pkb": "1:7:-5.06;1:13:-3.41",
        "smiles": "CCOc1ccc(NC(N)=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eosin",
        "abstract_compound": null,
        "aliases": [
            "Name: D & C Red no. 21; Eosin",
            "KEGG: C19416"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -56.74,
        "deltagerr": 7.56,
        "formula": "C20H6Br4O5",
        "id": "cpd20672",
        "inchikey": "DBZJJPROPLPMSN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "Eosin",
        "notes": [
            "GC"
        ],
        "pka": "1:26:6.00;1:28:6.61",
        "pkb": "1:10:-3.79;1:23:-6.97;1:26:-7.47;1:28:-7.47",
        "smiles": "O=C1OC2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1Oc1c2cc(Br)c([O-])c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate",
            "KEGG: C19417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.9,
        "deltagerr": 4.97,
        "formula": "C16H24O4",
        "id": "cpd20673",
        "inchikey": "GRWFFFOEIHGUBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:-3.90;1:18:-7.08;1:20:-4.50",
        "smiles": "CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-9,10-Epoxystearic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-epoxystearate; 9,10-epoxystearic acid; 9R,10S-epoxystearate; cis-3-octyloxirane octanoic acid; cis-9,10-Epoxystearic acid; cis-9,10-epoxystearic acid; epoxyoleic acid",
            "AraCyc: CPD-10514",
            "CornCyc: CPD-10514",
            "KEGG: C19418",
            "MetaCyc: CPD-10514",
            "PlantCyc: CPD-10514"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 236.83,
        "deltagerr": 1.61,
        "formula": "C18H33O3",
        "id": "cpd20674",
        "inchikey": "IMYZYCNQZDBZBQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "cis-9,10-Epoxystearic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.62",
        "pkb": "1:3:-4.20",
        "smiles": "CCCCCCCCC1OC1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylene sulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethylene sulfide; Thiirane",
            "KEGG: C19419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.48,
        "deltagerr": 1.78,
        "formula": "C2H4S",
        "id": "cpd20675",
        "inchikey": "VOVUARRWDCVURC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "Ethylene sulfide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1CS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Ethylhexyl acrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ethylhexyl acrylate",
            "KEGG: C19420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.08,
        "deltagerr": 0.91,
        "formula": "C11H20O2",
        "id": "cpd20676",
        "inchikey": "GOXQRTZXKQZDDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "2-Ethylhexyl acrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.78",
        "smiles": "C=CC(=O)OCC(CC)CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl selenac",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl selenac",
            "KEGG: C19421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H40N4S8Se",
        "id": "cpd20677",
        "inchikey": "VNYKETBBOXBLET-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 671.0,
        "name": "Ethyl selenac",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Evans blue",
        "abstract_compound": null,
        "aliases": [
            "Name: Evans blue",
            "KEGG: C19422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -346.57,
        "deltagerr": 14.52,
        "formula": "C34H24N6Na4O14S4",
        "id": "cpd20678",
        "inchikey": "ATNOAWAQFYGAOY-GPTZEZBUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Evans blue",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.01;1:14:11.23;1:15:-3.24;1:18:-2.78;1:47:11.83;1:48:18.61;1:50:-1.91;1:54:-2.37;2:1:3.09;3:1:3.09;4:1:3.09;5:1:3.09",
        "pkb": "1:13:-1.92;1:14:-6.54;1:47:-6.54;1:48:-1.92",
        "smiles": "Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fast Green FCF",
        "abstract_compound": null,
        "aliases": [
            "Name: Fast Green FCF; Fast green FCF",
            "KEGG: C19423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H34N2Na2O10S3",
        "id": "cpd20679",
        "inchikey": "RZSYLLSAWYUBPE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fast Green FCF",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:-2.39;1:28:8.95;1:45:-1.38;1:49:-1.89;2:1:3.09;3:1:3.09",
        "pkb": "1:15:3.50;1:28:-6.03",
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferric oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferric oxide",
            "KEGG: C19424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2O3",
        "id": "cpd20680",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ferric oxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoranthene; fluoranthene",
            "KEGG: C19425",
            "MetaCyc: CPD-15564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H10",
        "id": "cpd20681",
        "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)-c1cccc3cccc-2c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycidyl oleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycidyl oleate",
            "KEGG: C19426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 314.84,
        "deltagerr": 1.94,
        "formula": "C21H38O3",
        "id": "cpd20682",
        "inchikey": "VWYIWOYBERNXLX-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Glycidyl oleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.20;1:11:-7.05",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycidyl stearate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycidyl stearate",
            "KEGG: C19427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 315.82,
        "deltagerr": 1.93,
        "formula": "C21H40O3",
        "id": "cpd20683",
        "inchikey": "OUQGOXCIUOCDNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Glycidyl stearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.20;1:11:-7.05",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Guinea Green B",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Acid Green 3; C.I. Acid green 3; Guinea Green B; Guinea green B",
            "KEGG: C19428"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H35N2Na2O6S2",
        "id": "cpd20684",
        "inchikey": "SYLHZUASBDQZLR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Guinea Green B",
        "notes": [
            "GC"
        ],
        "pka": "1:39:-1.53;1:43:-2.21;2:1:3.09;3:1:3.09",
        "pkb": "1:20:3.52",
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HC Blue No. 2",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-[[4-[(2-Hydroxyethyl)amino]-3-nitrophenyl]imino]bis-ethanol; HC Blue No. 2",
            "KEGG: C19429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N3O5",
        "id": "cpd20685",
        "inchikey": "MIWUTEVJIISHCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "HC Blue No. 2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.10;1:11:15.84;1:14:15.58;1:20:16.06",
        "pkb": "1:7:-1.99;1:10:-2.55;1:11:2.86;1:14:-2.54;1:20:-2.55",
        "smiles": "O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HC Red No. 3",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(4-Amino-2-nitrophenyl)amino]-ethanol; HC Red No. 3",
            "KEGG: C19430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11N3O3",
        "id": "cpd20686",
        "inchikey": "GZGZVOLBULPDFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "HC Red No. 3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:16.02;1:13:15.59",
        "pkb": "1:10:0.29;1:13:-2.54;1:14:3.61",
        "smiles": "Nc1ccc(NCCO)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HC Yellow No. 4",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[[2-(2-Hydroxyethoxy)-4-nitrophenyl]amino]-ethanol; HC Yellow No. 4",
            "KEGG: C19431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N2O5",
        "id": "cpd20687",
        "inchikey": "PNENOUKIPPERMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "HC Yellow No. 4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.98;1:14:16.12;1:17:15.71",
        "pkb": "1:10:-5.80;1:13:-2.75;1:14:2.32;1:17:-2.54",
        "smiles": "O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hycanthone mesylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Hycanthone mesylate",
            "KEGG: C19432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.02,
        "deltagerr": 3.21,
        "formula": "C21H28N2O5S2",
        "id": "cpd20688",
        "inchikey": "LOEQGPPJCCUXEJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hycanthone mesylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.79;1:18:17.95;2:5:-1.61",
        "pkb": "1:16:-2.89;1:17:-9.01;1:18:-0.14;1:21:9.25",
        "smiles": "CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12.CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyazobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Phenylazo)phenol; 4-Hydroxyazobenzene",
            "KEGG: C19433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.92,
        "deltagerr": 6.52,
        "formula": "C12H10N2O",
        "id": "cpd20689",
        "inchikey": "BEYOBVMPDRKTNR-BUHFOSPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "4-Hydroxyazobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:7.91",
        "pkb": "1:7:-6.99;1:8:0.72;1:9:-2.98",
        "smiles": "Oc1ccc(/N=N/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Hydroxyquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Hydroxyquinoline; 8-hydroxyquinoline; 8-quinolinol; Oxyquinoline; oxyquinoline",
            "EcoCyc: 8-HYDROXYQUINOLINE",
            "KEGG: C19434",
            "MetaCyc: 8-HYDROXYQUINOLINE",
            "PlantCyc: 8-HYDROXYQUINOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 1.15,
        "formula": "C9H7NO",
        "id": "cpd20690",
        "inchikey": "MCJGNVYPOGVAJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "8-Hydroxyquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.36",
        "pkb": "1:10:4.83;1:11:-5.14",
        "smiles": "Oc1cccc2cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxysenkirkine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxysenkirkine",
            "KEGG: C19435"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28NO7",
        "id": "cpd20691",
        "inchikey": "CRWHRMSWJOLABX-NXWCFRFGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "Hydroxysenkirkine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.49;1:21:10.47;1:27:14.97",
        "pkb": "1:19:-4.35;1:20:-7.57;1:21:-4.76;1:25:-6.78;1:27:-3.18",
        "smiles": "C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)[C@@]23O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iron-dextrin complex",
        "abstract_compound": null,
        "aliases": [
            "Name: Dextriferron; Iron-dextrin complex",
            "KEGG: C19436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20692",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Iron-dextrin complex",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iron sorbitex",
        "abstract_compound": null,
        "aliases": [
            "Name: Iron sorbitex",
            "KEGG: C19437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20693",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Iron sorbitex",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lauroyl peroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dilauroyl peroxide; Lauroyl peroxide",
            "KEGG: C19438"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 329.34,
        "deltagerr": 1.93,
        "formula": "C24H46O4",
        "id": "cpd20694",
        "inchikey": "YIVJZNGAASQVEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Lauroyl peroxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.39;1:8:-8.82",
        "smiles": "CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Light Green SF",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Acid Green 5; C.I. Acid green 5; Light Green SF; Light green SF",
            "KEGG: C19439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H34N2Na2O9S3",
        "id": "cpd20695",
        "inchikey": "DGOBMKYRQHEFGQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Light Green SF",
        "notes": [
            "GC"
        ],
        "pka": "1:21:-1.81;1:45:-1.31;1:49:-2.33;2:1:3.09;3:1:3.09",
        "pkb": "1:29:3.52",
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonaldehyde; Malondialdehyde",
            "KEGG: C19440"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.44,
        "deltagerr": 0.96,
        "formula": "C3H3O2",
        "id": "cpd20696",
        "inchikey": "QWKKIZCNXSQQRD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 71.0,
        "name": "Malonaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:6.76",
        "pkb": "1:4:-6.81;1:5:-7.79",
        "smiles": "O=C[CH-]C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mannomustine dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Degranol; Mannomustine dihydrochloride",
            "KEGG: C19441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.21,
        "deltagerr": 2.29,
        "formula": "C10H24Cl4N2O4",
        "id": "cpd20697",
        "inchikey": "GBKLAYXZNQSPBS-XYSQQLOGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mannomustine dihydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.72;1:16:15.39;1:17:14.62;1:18:13.71;2:1:-7.00;3:1:-7.00",
        "pkb": "1:4:8.45;1:11:7.85;1:15:-3.62;1:16:-3.62;1:17:-3.34;1:18:-3.34",
        "smiles": "O[C@H](C[NH2+]CCCl)[C@@H](O)[C@H](O)[C@H](O)C[NH2+]CCCl.[Cl-].[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medphalan",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Melphalan; Medphalan",
            "KEGG: C19442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.08,
        "deltagerr": 2.02,
        "formula": "C13H18Cl2N2O2",
        "id": "cpd20698",
        "inchikey": "SGDBTWWWUNNDEQ-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Medphalan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:1.29",
        "pkb": "1:11:2.62;1:15:9.51",
        "smiles": "[NH3+][C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl acrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl acrylate",
            "KEGG: C19443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.44,
        "deltagerr": 0.61,
        "formula": "C4H6O2",
        "id": "cpd20699",
        "inchikey": "BAPJBEWLBFYGME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "Methyl acrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.77",
        "smiles": "C=CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methylangelicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylangelicin",
            "KEGG: C19444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.77,
        "deltagerr": 3.03,
        "formula": "C12H8O3",
        "id": "cpd20700",
        "inchikey": "ZJVOHJVSTORGLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "5-Methylangelicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-2.85;1:14:-7.00",
        "smiles": "Cc1cc2occc2c2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl carbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl carbamate",
            "KEGG: C19445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.21,
        "deltagerr": 0.65,
        "formula": "C2H5NO2",
        "id": "cpd20701",
        "inchikey": "GTCAXTIRRLKXRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "Methyl carbamate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.23",
        "pkb": "",
        "smiles": "COC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: CH3Cl; Methyl chloride; chloromethane; methyl chloride; monochloromethane",
            "AraCyc: CPD-845",
            "CornCyc: CPD-845",
            "KEGG: C19446",
            "MetaCyc: CPD-845",
            "PlantCyc: CPD-845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.61,
        "deltagerr": 0.71,
        "formula": "CH3Cl",
        "id": "cpd20702",
        "inchikey": "NEHMKBQYUWJMIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 50.0,
        "name": "Methyl chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylchrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylchrysene",
            "KEGG: C19447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.15,
        "deltagerr": 3.92,
        "formula": "C19H14",
        "id": "cpd20703",
        "inchikey": "LQKGSLMFGWWLIU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "1-Methylchrysene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc2c1ccc1c3ccccc3ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylchrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylchrysene",
            "KEGG: C19448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.15,
        "deltagerr": 3.92,
        "formula": "C19H14",
        "id": "cpd20704",
        "inchikey": "PJVVBVYEMMJZCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "2-Methylchrysene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2c(ccc3c4ccccc4ccc23)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylchrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylchrysene",
            "KEGG: C19449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.15,
        "deltagerr": 3.92,
        "formula": "C19H14",
        "id": "cpd20705",
        "inchikey": "JLIHUJWAXSZIHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "3-Methylchrysene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2ccc3c4ccccc4ccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methylchrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methylchrysene",
            "KEGG: C19450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.15,
        "deltagerr": 3.92,
        "formula": "C19H14",
        "id": "cpd20706",
        "inchikey": "BLVHWJCLSMYFMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "4-Methylchrysene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc2ccc3c4ccccc4ccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methylchrysene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methylchrysene",
            "KEGG: C19451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.15,
        "deltagerr": 3.92,
        "formula": "C19H14",
        "id": "cpd20707",
        "inchikey": "ASVDRLYVNFOSCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "6-Methylchrysene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc2c3ccccc3ccc2c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-N,4-dinitrosoaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: N,4-Dinitrosomethylaniline; N-Methyl-N,4-dinitrosoaniline",
            "KEGG: C19452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7N3O2",
        "id": "cpd20708",
        "inchikey": "FMGUJLASXUBMOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "N-Methyl-N,4-dinitrosoaniline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:1.34;1:12:-5.00",
        "smiles": "CN(N=O)c1ccc(N=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Methylenediphenyl diisocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Methylenediphenyl diisocyanate; Methylenebisphenyl diisocyanate",
            "KEGG: C19453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10N2O2",
        "id": "cpd20709",
        "inchikey": "UPMLOUAZCHDJJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "4,4'-Methylenediphenyl diisocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-7.78;1:15:-8.39",
        "smiles": "O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylfluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylfluoranthene",
            "KEGG: C19454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12",
        "id": "cpd20710",
        "inchikey": "VVRCMNWZFPMXQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "2-Methylfluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc2c3c(cccc3c1)-c1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylfluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylfluoranthene",
            "KEGG: C19455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H12",
        "id": "cpd20711",
        "inchikey": "XHJKUHDKEFRGSK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "3-Methylfluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2c3c(cccc13)-c1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylolacrylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Hydroxymethyl)acrylamide; N-Methylolacrylamide",
            "KEGG: C19456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.19,
        "deltagerr": 0.59,
        "formula": "C4H7NO2",
        "id": "cpd20712",
        "inchikey": "CNCOEDDPFOAUMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "N-Methylolacrylamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.90;1:6:13.80",
        "pkb": "1:6:-3.01;1:7:-1.01",
        "smiles": "C=CC(=O)NCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methylphenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methylphenanthrene",
            "KEGG: C19457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.46,
        "deltagerr": 2.63,
        "formula": "C15H12",
        "id": "cpd20713",
        "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "1-Methylphenanthrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc2c1ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylpyrido[3,4-c]psoralen",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methylpyrido[3,4-c]psoralen",
            "KEGG: C19458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.13,
        "deltagerr": 3.69,
        "formula": "C15H9NO3",
        "id": "cpd20714",
        "inchikey": "HUAHUHGFYQDAJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "7-Methylpyrido[3,4-c]psoralen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:3.14;1:15:-8.48;1:18:-1.90",
        "smiles": "Cc1c2occc2cc2c1oc(=O)c1cnccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl red",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-dimethylaminophenyl)diazenylbenzoate; Methyl red; methyl red; o-Methyl red",
            "EcoCyc: CPD0-1147",
            "KEGG: C19459",
            "MetaCyc: CPD0-1147"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 31.89,
        "deltagerr": 6.65,
        "formula": "C15H14N3O2",
        "id": "cpd20715",
        "inchikey": "CEQFOVLGLXCDCX-WUKNDPDISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "Methyl red",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:3.15",
        "pkb": "1:7:-5.35;1:8:-1.02;1:15:3.79",
        "smiles": "CN(C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl selenac",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl selenac; Tetrakis(dimethyldithiocarbamato)-selenium",
            "KEGG: C19460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24N4S8Se",
        "id": "cpd20716",
        "inchikey": "HXKCUQDTMDYZJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 559.0,
        "name": "Methyl selenac",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Musk ambrette",
        "abstract_compound": null,
        "aliases": [
            "Name: Musk ambrette",
            "KEGG: C19461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N2O5",
        "id": "cpd20717",
        "inchikey": "SUAUILGSCPYJCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Musk ambrette",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-5.02",
        "smiles": "COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Musk xylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Musk xylene",
            "KEGG: C19462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O6",
        "id": "cpd20718",
        "inchikey": "XMWRWTSZNLOZFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "Musk xylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-Naphthalenediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Naphthalenediamine",
            "KEGG: C19463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.74,
        "deltagerr": 1.9,
        "formula": "C10H10N2",
        "id": "cpd20719",
        "inchikey": "KQSABULTKYLFEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "1,5-Naphthalenediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.41;1:12:3.20",
        "smiles": "Nc1cccc2c(N)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-Naphthalene diisocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-Naphthalene diisocyanate",
            "KEGG: C19464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H6N2O2",
        "id": "cpd20720",
        "inchikey": "SBJCUZQNHOLYMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "1,5-Naphthalene diisocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-8.43;1:12:-9.08",
        "smiles": "O=C=Nc1cccc2c(N=C=O)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphtho[1,2-b]fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: Indeno[1,2,3-hi]chrysene; Naphtho[1,2-b]fluoranthene",
            "KEGG: C19465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20721",
        "inchikey": "LFGDHICYJIULAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Naphtho[1,2-b]fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2ccc31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphtho[2,1-a]fluoranthene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenz[a,j]aceanthrylene; Naphtho[2,1-a]fluoranthene",
            "KEGG: C19466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20722",
        "inchikey": "ZUAGUFSITPHNKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Naphtho[2,1-a]fluoranthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)-c1cccc3cc4c(ccc5ccccc54)c-2c13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naphtho[2,3-e]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dibenzo[de,qr]naphthacene; Naphtho[2,3-e]pyrene",
            "KEGG: C19467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H14",
        "id": "cpd20723",
        "inchikey": "SRCZXQXKBVWAFC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Naphtho[2,3-e]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2cc3c(cc2c1)c1cccc2ccc4cccc3c4c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nithiazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Nithiazide",
            "KEGG: C19468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N4O3S",
        "id": "cpd20724",
        "inchikey": "FQSUTLQHSDLLAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "Nithiazide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:7.53",
        "pkb": "1:6:-4.33;1:13:-7.84",
        "smiles": "CCNC(=O)Nc1ncc([N+](=O)[O-])s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Nitro-ortho-anisidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxy-5-nitroaniline; 2-amino,4-nitroanisole; 2-methoxy-5-nitroaniline; 5-Nitro-ortho-anisidine",
            "KEGG: C19469",
            "MetaCyc: CPD-17562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8N2O3",
        "id": "cpd20725",
        "inchikey": "NIPDVSLAMPAWTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "5-Nitro-ortho-anisidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.90",
        "pkb": "1:7:1.83;1:8:-7.26",
        "smiles": "COc1ccc([N+](=O)[O-])cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Nitroanthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Nitroanthracene",
            "KEGG: C19470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H9NO2",
        "id": "cpd20726",
        "inchikey": "LSIKFJXEYJIZNB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "9-Nitroanthracene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1c2ccccc2cc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Nitrobenz[a]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Nitrobenz[a]anthracene",
            "KEGG: C19471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H11NO2",
        "id": "cpd20727",
        "inchikey": "KOPVBVBUIYTJBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "7-Nitrobenz[a]anthracene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Nitrobenzo[a]pyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Nitrobenzo[a]pyrene",
            "KEGG: C19472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H11NO2",
        "id": "cpd20728",
        "inchikey": "NMMAFYSZGOFZCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "6-Nitrobenzo[a]pyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1c2ccccc2c2ccc3cccc4ccc1c2c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitrobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitro-1,1'-biphenyl; 4-Nitrobiphenyl",
            "KEGG: C19473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9NO2",
        "id": "cpd20729",
        "inchikey": "BAJQRLZAPXASRD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-Nitrobiphenyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitronaphthalene",
            "KEGG: C19474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H7NO2",
        "id": "cpd20730",
        "inchikey": "ZJYJZEAJZXVAMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "2-Nitronaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Nitroperylene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitroperylene",
            "KEGG: C19475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H11NO2",
        "id": "cpd20731",
        "inchikey": "QZJXXFWGAGHMGG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "3-Nitroperylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc2c3cccc4cccc(c5cccc1c52)c43",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitropyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitropyrene",
            "KEGG: C19476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H9NO2",
        "id": "cpd20732",
        "inchikey": "MAZCGYFIOOIVHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "2-Nitropyrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cc2ccc3cccc4ccc(c1)c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N'-Nitrosoanabasine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(1-Nitroso-2-piperidinyl)-pyridine; N'-Nitrosoanabasine",
            "KEGG: C19477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O",
        "id": "cpd20733",
        "inchikey": "BXYPVKMROLGXJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "N'-Nitrosoanabasine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:4.79;1:14:2.93",
        "smiles": "O=NN1CCCCC1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N'-Nitrosoanatabine",
        "abstract_compound": null,
        "aliases": [
            "Name: N'-Nitrosoanatabine; NAT",
            "KEGG: C19478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N3O",
        "id": "cpd20734",
        "inchikey": "DBDSNSPWDDZRQK-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "N'-Nitrosoanatabine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:4.78;1:14:0.35",
        "smiles": "O=NN1C=CCC[C@@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "para-Nitrosodiphenylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitroso-N-phenyl-benzenamine; para-Nitrosodiphenylamine",
            "KEGG: C19479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10N2O",
        "id": "cpd20735",
        "inchikey": "OIJHFHYPXWSVPF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "para-Nitrosodiphenylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.20",
        "pkb": "1:7:-2.31;1:15:2.77",
        "smiles": "O=Nc1ccc(Nc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosofolic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosofolic acid; N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)-L-Glutamic acid",
            "KEGG: C19480"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H16N8O7",
        "id": "cpd20736",
        "inchikey": "QPQDSWYBXPBZPJ-LBPRGKRZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "N-Nitrosofolic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.39;1:12:17.22;1:28:3.09;1:30:3.88;1:33:18.89",
        "pkb": "1:1:-3.25;1:3:-4.19;1:12:1.69",
        "smiles": "Nc1nc2[nH]cc(CNc3ccc(C(=O)N(N=O)[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc-2c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosoguvacine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosoguvacine",
            "KEGG: C19481"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N2O3",
        "id": "cpd20737",
        "inchikey": "XAZBVEFQMFZFEZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "N-Nitrosoguvacine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:3.93",
        "pkb": "1:11:3.07",
        "smiles": "O=NN1CCC=C(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosoguvacoline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosoguvacoline",
            "KEGG: C19482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O3",
        "id": "cpd20738",
        "inchikey": "NXEUEKXJAAVKCT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "N-Nitrosoguvacoline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-7.17;1:12:3.13",
        "smiles": "COC(=O)C1=CCCN(N=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosohydroxyproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-1-nitroso-L-proline; N-Nitrosohydroxyproline",
            "KEGG: C19483"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7N2O4",
        "id": "cpd20739",
        "inchikey": "ABVBOWJCKJGCJM-DMTCNVIQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N-Nitrosohydroxyproline",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.77;1:10:3.58",
        "pkb": "1:6:-2.91;1:8:2.67",
        "smiles": "O=NN1C[C@H](O)C[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(N-Nitrosomethylamino)propionaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Methylnitrosoamino)-propanal; 3-(N-Nitrosomethylamino)propionaldehyde",
            "KEGG: C19484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8N2O2",
        "id": "cpd20740",
        "inchikey": "CQGSPCLZUXSVHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "3-(N-Nitrosomethylamino)propionaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.95",
        "pkb": "1:6:-7.04;1:8:3.40",
        "smiles": "CN(CCC=O)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Nitrosoproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Nitroso-L-proline; N-Nitrosoproline",
            "KEGG: C19485"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7N2O3",
        "id": "cpd20741",
        "inchikey": "WLKPHJWEIIAIFW-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "N-Nitrosoproline",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.73",
        "pkb": "1:7:2.78",
        "smiles": "O=NN1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitrotoluene; 3-nitrotoluene",
            "KEGG: C19486",
            "MetaCyc: 3-NITROTOLUENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO2",
        "id": "cpd20742",
        "inchikey": "QZYHIOPPLUPUJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "3-Nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitrovin",
        "abstract_compound": null,
        "aliases": [
            "Name: Difurazone; Nitrovin",
            "KEGG: C19487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12N6O6",
        "id": "cpd20743",
        "inchikey": "XQCFHQBGMWUEMY-ZPUQHVIOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "Nitrovin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:17.74;1:11:18.88",
        "pkb": "1:8:0.54;1:9:-5.23;1:11:-6.04;1:12:6.37;1:13:-5.41;1:22:-4.92",
        "smiles": "N=C(N)NN=C(/C=C/c1ccc([N+](=O)[O-])o1)/C=C/c1ccc([N+](=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,12-Dimethylbenz[a]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,12-Dimethylbenz[a]anthracene; DMBA",
            "KEGG: C19488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 245.81,
        "deltagerr": 4.01,
        "formula": "C20H16",
        "id": "cpd20744",
        "inchikey": "ARSRBNBHOADGJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "7,12-Dimethylbenz[a]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1c2ccccc2c(C)c2c1ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene",
            "KEGG: C19489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.72,
        "deltagerr": 4.75,
        "formula": "C20H16O",
        "id": "cpd20745",
        "inchikey": "UZKWBBZEYBCHIN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.27",
        "smiles": "Cc1c2ccccc2c(C)c2c3c(ccc12)C1OC1C=C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene; trans-DMBA-3,4-dihydrodiol",
            "KEGG: C19490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 182.81,
        "deltagerr": 4.49,
        "formula": "C20H18O2",
        "id": "cpd20746",
        "inchikey": "YZIIKMBFHLJAFT-ICSRJNTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.71;1:22:13.17",
        "pkb": "1:21:-3.37;1:22:-3.53",
        "smiles": "Cc1c2ccccc2c(C)c2c3c(ccc12)[C@H](O)[C@@H](O)C=C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylbutanal oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Methylbutanal oxime; 2-methylbutanal oxime",
            "KEGG: C19491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.2,
        "deltagerr": 3.18,
        "formula": "C5H11NO",
        "id": "cpd20747",
        "inchikey": "SEWWFHKIKWFJNV-WHEKYOLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "2-methylbutanal oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.17",
        "pkb": "1:6:3.45",
        "smiles": "CC[C@H](C)/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nylon 6",
        "abstract_compound": null,
        "aliases": [
            "Name: Nylon 6; Policapram",
            "KEGG: C19492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NOR2",
        "id": "cpd20748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nylon 6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estradiol mustard",
        "abstract_compound": null,
        "aliases": [
            "Name: Estradiol mustard; Oestradiol mustard",
            "KEGG: C19493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.7,
        "deltagerr": 5.8,
        "formula": "C42H50Cl4N2O4",
        "id": "cpd20749",
        "inchikey": "LRSFXIJGHRPOQQ-VZRQQIPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 786.0,
        "name": "Estradiol mustard",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:23:-6.91;1:29:1.99;1:40:-7.52;1:46:1.39",
        "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(N(CCCl)CCCl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyphenbutazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyphenbutazone",
            "KEGG: C19494"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 148.61,
        "deltagerr": 3.12,
        "formula": "C19H19N2O3",
        "id": "cpd20750",
        "inchikey": "FGCWBPCTOOOWAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "Oxyphenbutazone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.73;1:24:9.29",
        "pkb": "1:24:-5.97",
        "smiles": "CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccc(O)cc2)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentachloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,1,2,2-Pentachloro-ethane; Pentachloroethane; pentachloroethane",
            "KEGG: C19496",
            "MetaCyc: PENTACHLOROETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.57,
        "deltagerr": 0.71,
        "formula": "C2HCl5",
        "id": "cpd20751",
        "inchikey": "BNIXVQGCZULYKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Pentachloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)C(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Perylene",
            "KEGG: C19497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H12",
        "id": "cpd20752",
        "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Perylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1cc2cccc3c4cccc5cccc(c(c1)c23)c54",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenicarbazide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenicarbazide",
            "KEGG: C19498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.85,
        "deltagerr": 1.31,
        "formula": "C7H9N3O",
        "id": "cpd20753",
        "inchikey": "AVKHCKXGKPAGEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "Phenicarbazide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.98;1:8:13.40",
        "pkb": "1:7:-4.09;1:11:-5.21",
        "smiles": "NC(=O)NNc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "para-Phenylenediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Benzenediamine; 4-aminoaniline; 4-aminobenzylamine; p-phenylenediamine; para-Phenylenediamine",
            "EcoCyc: CPD-10835",
            "KEGG: C19499",
            "MetaCyc: CPD-10835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.9,
        "deltagerr": 1.23,
        "formula": "C6H8N2",
        "id": "cpd20754",
        "inchikey": "CBCKQZAAMUWICA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "para-Phenylenediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:6.46;1:8:3.04",
        "smiles": "Nc1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Picene",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzo[a]chrysene; Picene",
            "KEGG: C19500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.18,
        "deltagerr": 5.15,
        "formula": "C22H14",
        "id": "cpd20755",
        "inchikey": "GBROPGWFBFCKAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Picene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyacrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyacrylic acid",
            "KEGG: C19501"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3O2",
        "id": "cpd20756",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polyacrylic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polychloroprene",
        "abstract_compound": null,
        "aliases": [
            "Name: Polychloroprene",
            "KEGG: C19502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5Cl",
        "id": "cpd20757",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polychloroprene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyethylene",
            "KEGG: C19503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4",
        "id": "cpd20758",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polyethylene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polymethyl methacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polymethyl methacrylate",
            "KEGG: C19504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O2",
        "id": "cpd20759",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polymethyl methacrylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polipropene 25",
        "abstract_compound": null,
        "aliases": [
            "Name: Polipropene 25; Polypropylene",
            "KEGG: C19505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6R2",
        "id": "cpd20760",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polipropene 25",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polystyrene",
        "abstract_compound": null,
        "aliases": [
            "Name: Polystyrene",
            "KEGG: C19506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8",
        "id": "cpd20761",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polystyrene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polytetrafluoroethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Polytef; Polytetrafluoroethylene",
            "KEGG: C19507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2F4R2",
        "id": "cpd20762",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polytetrafluoroethylene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyvinyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyvinyl chloride",
            "KEGG: C19508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3Cl",
        "id": "cpd20763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polyvinyl chloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyvinyl pyrrolidone",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyvinyl pyrrolidone; Povidone",
            "KEGG: C19509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9NOR2",
        "id": "cpd20764",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polyvinyl pyrrolidone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ponceau SX",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. 14700; Ponceau SX",
            "KEGG: C19510"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -172.29,
        "deltagerr": 7.23,
        "formula": "C18H13N2Na2O7S2",
        "id": "cpd20765",
        "inchikey": "UBCRUPQPEJKSMS-LLIZZRELSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ponceau SX",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:6.99;1:24:-3.21;1:27:-2.31;2:1:3.09;3:1:3.09",
        "pkb": "1:11:-6.84;1:12:-0.09;1:15:-7.28",
        "smiles": "Cc1cc(C)c(S(=O)(=O)[O-])cc1/N=N/c1cc([O-])c2ccccc2c1S(=O)(=O)[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Potassium bis(2-hydroxyethyl)dithiocarbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(2-hydroxyethyl)dithiocarbamic acid, potassium salt; Potassium bis(2-hydroxyethyl)dithiocarbamate",
            "KEGG: C19511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10KNO2S2",
        "id": "cpd20766",
        "inchikey": "JGNZPIJKQREYSO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Potassium bis(2-hydroxyethyl)dithiocarbamate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.31;1:7:15.92;1:9:1.99;2:1:3.09",
        "pkb": "1:1:-2.55;1:7:-2.55",
        "smiles": "OCCN(CCO)C(=S)[S-].[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prednimustine",
        "abstract_compound": null,
        "aliases": [
            "Name: Prednimustine",
            "KEGG: C19512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.61,
        "deltagerr": 7.04,
        "formula": "C35H45Cl2NO6",
        "id": "cpd20767",
        "inchikey": "HFVNWDWLWUCIHC-GUPDPFMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 645.0,
        "name": "Prednimustine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.40;1:15:12.61;1:19:14.87;1:20:16.27",
        "pkb": "1:15:-3.84;1:19:-2.85;1:21:-8.64;1:27:-5.03;1:29:-7.04;1:38:1.72",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pronetalol hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Pronetalol hydrochloride",
            "KEGG: C19513"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 214.43,
        "deltagerr": 1.73,
        "formula": "C15H20ClNO",
        "id": "cpd20768",
        "inchikey": "QONLGXRPRAIDGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pronetalol hydrochloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.08;2:1:-7.00",
        "pkb": "1:13:9.57;1:16:-3.20",
        "smiles": "CC(C)[NH2+]CC(O)c1ccc2ccccc2c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-Propyl carbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: n-Propyl carbamate",
            "KEGG: C19514"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.97,
        "deltagerr": 0.67,
        "formula": "C4H9NO2",
        "id": "cpd20769",
        "inchikey": "YNTOKMNHRPSGFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "n-Propyl carbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.65",
        "pkb": "",
        "smiles": "CCCOC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ptaquiloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Braxin C; Ptaquiloside",
            "KEGG: C19515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -231.6,
        "deltagerr": 6.63,
        "formula": "C20H30O8",
        "id": "cpd20770",
        "inchikey": "GPHSJPVUEZFIDE-VGFVQWJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "Ptaquiloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.93;1:22:12.20;1:23:13.14;1:25:14.52;1:26:15.07",
        "pkb": "1:12:-3.23;1:15:-4.97;1:21:-4.10;1:22:-3.95;1:23:-3.65;1:25:-3.68;1:26:-2.98",
        "smiles": "CC1=C[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](C)C(=O)C2[C@](C)(O)C12CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrido[3,4-c]psoralen",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyrido[3,4-c]psoralen",
            "KEGG: C19516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.76,
        "deltagerr": 3.68,
        "formula": "C14H7NO3",
        "id": "cpd20771",
        "inchikey": "PMLPQOIOSQFFPW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "Pyrido[3,4-c]psoralen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-1.92;1:15:3.14;1:18:-8.48",
        "smiles": "O=c1oc2cc3occc3cc2c2ccncc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodamine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Rhodamine B",
            "KEGG: C19517"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H30ClN2O3",
        "id": "cpd20772",
        "inchikey": "PYWVYCXTNDRMGF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Rhodamine B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:3.50;2:1:-7.00",
        "pkb": "1:10:-6.21;1:29:4.34",
        "smiles": "CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ripazepam",
        "abstract_compound": null,
        "aliases": [
            "Name: Ripazepam",
            "KEGG: C19518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.59,
        "deltagerr": 2.96,
        "formula": "C15H16N4O",
        "id": "cpd20773",
        "inchikey": "YFHYNLHGFKXAIQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "Ripazepam",
        "notes": [
            "GC"
        ],
        "pka": "1:2:11.23",
        "pkb": "1:7:0.99;1:9:2.05;1:14:-9.35",
        "smiles": "CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saccharated iron oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferric oxide, saccharated; Iron sucrose; Saccharated iron oxide",
            "KEGG: C19519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20774",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Saccharated iron oxide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scarlet Red",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[2-[2-Methyl-4-[2-(2-methylphenyl)diazenyl]phenyl]diazenyl]-2-naphthalenol; Scarlet Red",
            "KEGG: C19520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.29,
        "deltagerr": 13.1,
        "formula": "C24H20N4O",
        "id": "cpd20775",
        "inchikey": "RCTGMCJBQGBLKT-PAMTUDGESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "Scarlet Red",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:11.34",
        "pkb": "1:7:0.43;1:8:-4.02;1:16:-0.59;1:17:-5.14;1:28:-6.90",
        "smiles": "Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Semicarbazide hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Semicarbazide hydrochloride",
            "KEGG: C19521"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.42,
        "deltagerr": 1.1,
        "formula": "CH5ClN3O",
        "id": "cpd20776",
        "inchikey": "XHQYBDSXTDXSHY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Semicarbazide hydrochloride",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.85;2:1:-7.00",
        "pkb": "1:4:3.09;1:5:-8.94",
        "smiles": "NNC(N)=O.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sepiolite",
        "abstract_compound": null,
        "aliases": [
            "Name: Sepiolite",
            "KEGG: C19522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H14Mg4O23Si6",
        "id": "cpd20777",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sepiolite",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium chlorite",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium chlorite; Textone",
            "KEGG: C19523"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 4.1,
        "deltagerr": 0.5,
        "formula": "ClNaO2",
        "id": "cpd20778",
        "inchikey": "WEKMZMIIYLFEIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium chlorite",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-4.57;2:1:3.09",
        "pkb": "",
        "smiles": "[Na+].[O-][Cl+][O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Succinic anhydride",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydro-2,5-furandione; Succinic anhydride",
            "KEGG: C19524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.64,
        "deltagerr": 0.9,
        "formula": "C4H4O3",
        "id": "cpd20779",
        "inchikey": "RINCXYDBBGOEEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "Succinic anhydride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.99",
        "smiles": "O=C1CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sudan I",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Solvent Yellow 14; Sudan I",
            "KEGG: C19525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.73,
        "deltagerr": 6.83,
        "formula": "C16H12N2O",
        "id": "cpd20780",
        "inchikey": "MRQIXHXHHPWVIL-ISLYRVAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "Sudan I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:11.84",
        "pkb": "1:11:-4.53;1:12:-0.10;1:13:-6.40",
        "smiles": "Oc1ccc2ccccc2c1/N=N/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sudan II",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Solvent Orange 7; Sudan II",
            "KEGG: C19526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.47,
        "deltagerr": 6.89,
        "formula": "C18H16N2O",
        "id": "cpd20781",
        "inchikey": "JBTHDAVBDKKSRW-FMQUCBEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Sudan II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:11.84",
        "pkb": "1:7:0.54;1:8:-4.43;1:21:-6.40",
        "smiles": "Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sudan III",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Solvent Red 23; Sudan III",
            "KEGG: C19527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 131.55,
        "deltagerr": 13.05,
        "formula": "C22H16N4O",
        "id": "cpd20782",
        "inchikey": "FHNINJWBTRXEBC-QSZPNPOGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Sudan III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.34",
        "pkb": "1:7:-0.90;1:8:-5.34;1:19:-6.90;1:20:-4.13;1:21:0.22",
        "smiles": "Oc1ccc2ccccc2c1/N=N/c1ccc(/N=N/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sudan Brown RR",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[2-(1-Naphthalenyl)diazenyl]-1,3-benzenediamine; C.I. 11285; Sudan Brown RR",
            "KEGG: C19528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.33,
        "deltagerr": 6.88,
        "formula": "C16H14N4",
        "id": "cpd20783",
        "inchikey": "AHWMWMNEYBHQNL-FMQUCBEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Sudan Brown RR",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.06",
        "pkb": "1:7:0.78;1:8:-4.72;1:19:-1.59;1:20:3.61",
        "smiles": "Nc1ccc(/N=N/c2cccc3ccccc23)c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sudan Red 7B",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Solvent Red 19; N-Ethyl-1-[2-[4-(2-phenyldiazenyl)phenyl]diazenyl]-2-naphthalenamine; Oil Violet; Sudan Red 7B",
            "KEGG: C19529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.52,
        "deltagerr": 13.06,
        "formula": "C24H21N5",
        "id": "cpd20784",
        "inchikey": "VKWNTWQXVLKCSG-ZDXBJJIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "Sudan Red 7B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:16.86",
        "pkb": "1:7:-5.34;1:8:-1.03;1:19:1.53;1:20:-3.67;1:21:0.17",
        "smiles": "CCNc1ccc2ccccc2c1/N=N/c1ccc(/N=N/c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamethazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamethazine; sulfamethazine",
            "KEGG: C19530",
            "MetaCyc: CPD-21030"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13N4O2S",
        "id": "cpd20785",
        "inchikey": "HAXNAXUEIPRPPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "Sulfamethazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:6.99",
        "pkb": "1:12:-0.97;1:13:-5.81;1:14:2.00",
        "smiles": "Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sunset Yellow FCF",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Food Yellow 3; Food yellow No.5; Sunset Yellow FCF",
            "KEGG: C19531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.73,
        "deltagerr": 7.05,
        "formula": "C16H10N2Na2O7S2",
        "id": "cpd20786",
        "inchikey": "OIQPTROHQCGFEF-QIKYXUGXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sunset Yellow FCF",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.83;1:21:-2.39;1:25:-3.40;2:1:3.09;3:1:3.09",
        "pkb": "1:7:-0.59;1:8:-5.05;1:19:-6.40",
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strobane",
        "abstract_compound": null,
        "aliases": [
            "Name: Strobane; Terpene polychlorinates",
            "KEGG: C19532"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Strobane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',5,5'-Tetrachlorobenzidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',5,5'-Tetrachlorobenzidine",
            "KEGG: C19533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.63,
        "deltagerr": 1.33,
        "formula": "C12H8Cl4N2",
        "id": "cpd20788",
        "inchikey": "UXOXUHMFQZEAFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "2,2',5,5'-Tetrachlorobenzidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:2.11;1:18:1.17",
        "smiles": "Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1,2,2-Tetrachloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,2,2-Tetrachloroethane; 1,1,2,2-tetrachloroethane; Tetrachloroethane",
            "KEGG: C19534",
            "MetaCyc: 1122-TETRACHLOROETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.77,
        "deltagerr": 0.71,
        "formula": "C2H2Cl4",
        "id": "cpd20789",
        "inchikey": "QPFMBZIOSGYJDE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "1,1,2,2-Tetrachloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClC(Cl)C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trichloroacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,2-Trichloro-acetonitrile; Trichloroacetonitrile",
            "KEGG: C19535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.03,
        "deltagerr": 5.01,
        "formula": "C2Cl3N",
        "id": "cpd20790",
        "inchikey": "DRUIESSIVFYOMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Trichloroacetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1,2-Trichloroethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,2-Trichloroethane; 1,1,2-trichloroethane",
            "KEGG: C19536",
            "MetaCyc: 112-TRICHLOROETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.66,
        "deltagerr": 0.71,
        "formula": "C2H3Cl3",
        "id": "cpd20791",
        "inchikey": "UBOXGVDOUJQMTN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "1,1,2-Trichloroethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "ClCC(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triethylene glycol diglycidyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Etoglucid; Triethylene glycol diglycidyl ether",
            "KEGG: C19537"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.11,
        "deltagerr": 2.25,
        "formula": "C12H22O6",
        "id": "cpd20792",
        "inchikey": "UMILHIMHKXVDGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Triethylene glycol diglycidyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-4.07;1:5:-3.79;1:8:-5.02;1:11:-4.34;1:15:-3.39;1:16:-4.63",
        "smiles": "C(COCCOCC1CO1)OCCOCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4',6-Trimethylangelicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4',6-Trimethylangelicin",
            "KEGG: C19538"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.59,
        "deltagerr": 2.96,
        "formula": "C14H12O3",
        "id": "cpd20793",
        "inchikey": "ZARUKNQGJBWWBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "4,4',6-Trimethylangelicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-2.78;1:14:-7.00",
        "smiles": "Cc1cc(=O)oc2c1cc(C)c1occ(C)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-Trimethylaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-Trimethylaniline",
            "KEGG: C19539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.7,
        "deltagerr": 1.13,
        "formula": "C9H13N",
        "id": "cpd20794",
        "inchikey": "BMIPMKQAAJKBKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "2,4,5-Trimethylaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.97",
        "smiles": "Cc1cc(C)c(N)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-Trimethylaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-Trimethylaniline",
            "KEGG: C19540"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.7,
        "deltagerr": 1.13,
        "formula": "C9H13N",
        "id": "cpd20795",
        "inchikey": "KWVPRPSXBZNOHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "2,4,6-Trimethylaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:4.65",
        "smiles": "Cc1cc(C)c(N)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triphenylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Triphenylene",
            "KEGG: C19541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.5,
        "deltagerr": 3.86,
        "formula": "C18H12",
        "id": "cpd20796",
        "inchikey": "SLGBZMMZGDRARJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Triphenylene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)c1ccccc1c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triaziquone",
        "abstract_compound": null,
        "aliases": [
            "Name: Triaziquone; Tris(aziridinyl)-para-benzoquinone",
            "KEGG: C19542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 145.34,
        "deltagerr": 4.07,
        "formula": "C12H13N3O2",
        "id": "cpd20797",
        "inchikey": "PXSOHRWMIRDKMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "Triaziquone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-6.88;1:11:-8.67",
        "smiles": "O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tris(1-aziridinyl)phosphine oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: APO; TEPA; Tris(1-aziridinyl)phosphine oxide",
            "KEGG: C19543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N3OP",
        "id": "cpd20798",
        "inchikey": "FYAMXEPQQLNQDM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "Tris(1-aziridinyl)phosphine oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:0.67;1:3:-1.49;1:4:-6.07",
        "smiles": "O=P(N1CC1)(N1CC1)N1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-Tris(chloromethoxy)propane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-Tris(chloromethoxy)propane",
            "KEGG: C19544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.02,
        "deltagerr": 1.65,
        "formula": "C6H11Cl3O3",
        "id": "cpd20799",
        "inchikey": "SWXSJBPKOPJPJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "1,2,3-Tris(chloromethoxy)propane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-3.78;1:6:-4.29;1:10:-4.80",
        "smiles": "ClCOCC(COCCl)OCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vat Yellow 4",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Vat Yellow 4; Dibenzo[b,def]chrysene-7,14-dione; Vat Yellow 4",
            "KEGG: C19545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H12O2",
        "id": "cpd20800",
        "inchikey": "ZTWQZJLUUZHJGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "Vat Yellow 4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:25:-7.25;1:26:-7.85",
        "smiles": "O=c1c2ccccc2c2ccc3c(=O)c4ccccc4c4ccc1c2c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinyl chloride-vinyl acetate copolymer",
        "abstract_compound": null,
        "aliases": [
            "Name: Pevikon; Vinyl chloride-vinyl acetate copolymer",
            "KEGG: C19546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9ClO2",
        "id": "cpd20801",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Vinyl chloride-vinyl acetate copolymer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinylidene fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-Difluoroethene; Vinylidene fluoride",
            "KEGG: C19547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2F2",
        "id": "cpd20802",
        "inchikey": "BQCIDUSAKPWEOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 64.0,
        "name": "Vinylidene fluoride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Vinyl-2-pyrrolidone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Ethenyl-2-pyrrolidinone; N-Vinyl-2-pyrrolidone",
            "KEGG: C19548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.85,
        "deltagerr": 1.5,
        "formula": "C6H9NO",
        "id": "cpd20803",
        "inchikey": "WHNWPMSKXPGLAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "N-Vinyl-2-pyrrolidone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-5.04",
        "smiles": "C=CN1CCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vinyl toluene",
        "abstract_compound": null,
        "aliases": [
            "Name: Vinyl toluene",
            "KEGG: C19549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10",
        "id": "cpd20804",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Vinyl toluene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wollastonite",
        "abstract_compound": null,
        "aliases": [
            "Name: Wollastonite",
            "KEGG: C19550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CaO3Si",
        "id": "cpd20805",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Wollastonite",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xylenes",
        "abstract_compound": null,
        "aliases": [
            "Name: Xylene; Xylenes",
            "KEGG: C19551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10",
        "id": "cpd20806",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Xylenes",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yellow AB",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-Phenyldiazenyl)-2-naphthalenamine; Yellow AB",
            "KEGG: C19552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.27,
        "deltagerr": 6.84,
        "formula": "C16H13N3",
        "id": "cpd20807",
        "inchikey": "KLCDQSGLLRINHY-VHEBQXMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Yellow AB",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.52",
        "pkb": "1:11:0.86;1:12:-4.38;1:13:-0.73",
        "smiles": "Nc1ccc2ccccc2c1/N=N/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yellow OB",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[2-(2-Methylphenyl)diazenyl]-2-naphthalenamine; Yellow OB",
            "KEGG: C19553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.64,
        "deltagerr": 6.86,
        "formula": "C17H15N3",
        "id": "cpd20808",
        "inchikey": "BWLVSYUUKOQICP-FMQUCBEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "Yellow OB",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.52",
        "pkb": "1:11:0.94;1:12:-4.34;1:13:-0.52",
        "smiles": "Cc1ccccc1/N=N/c1c(N)ccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acriflavinium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Acriflavinium chloride",
            "KEGG: C19554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20809",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Acriflavinium chloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hematite",
        "abstract_compound": null,
        "aliases": [
            "Name: Hematite",
            "KEGG: C19555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2O3",
        "id": "cpd20810",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hematite",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tris(2-methyl-1-aziridinyl)phosphine oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Metepa; Tris(2-methyl-1-aziridinyl)phosphine oxide",
            "KEGG: C19556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N3OP",
        "id": "cpd20811",
        "inchikey": "AVUYXHYHTTVPRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "Tris(2-methyl-1-aziridinyl)phosphine oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:0.87;1:3:-2.86;1:4:-6.20",
        "smiles": "CC1CN1P(=O)(N1CC1C)N1CC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Treosulfan",
        "abstract_compound": null,
        "aliases": [
            "Name: Treosulfan",
            "KEGG: C19557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14O8S2",
        "id": "cpd20812",
        "inchikey": "YCPOZVAOBBQLRI-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "Treosulfan",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.99;1:8:14.43",
        "pkb": "1:7:-3.55;1:8:-3.55",
        "smiles": "CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol",
            "KEGG: C19559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.7,
        "deltagerr": 4.72,
        "formula": "C20H18O3",
        "id": "cpd20813",
        "inchikey": "SZIWZGXOWBSPTO-ZGXWSNOMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:12.81;1:22:14.29",
        "pkb": "1:21:-3.68;1:22:-3.55;1:23:-4.26",
        "smiles": "Cc1c2ccccc2c(C)c2c3c(ccc12)[C@H](O)[C@@H](O)[C@H]1O[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toluene diisocyanates",
        "abstract_compound": null,
        "aliases": [
            "Name: Toluene diisocyanates",
            "KEGG: C19560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H6N2O2",
        "id": "cpd20814",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Toluene diisocyanates",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxymethyl-12-methylbenz[a]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Methylbenz[a]anthracene-7-methanol; 7-Hydroxymethyl-12-methylbenz[a]anthracene",
            "KEGG: C19561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 208.4,
        "deltagerr": 4.0,
        "formula": "C20H16O",
        "id": "cpd20815",
        "inchikey": "JCBBZYDVQJQMMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "7-Hydroxymethyl-12-methylbenz[a]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.31",
        "pkb": "1:21:-2.66",
        "smiles": "Cc1c2ccccc2c(CO)c2ccc3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate",
            "KEGG: C19562"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.98,
        "deltagerr": 5.82,
        "formula": "C20H15O4S",
        "id": "cpd20816",
        "inchikey": "WYUDBEMLROEPHR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:-1.05",
        "pkb": "",
        "smiles": "Cc1c2ccccc2c(COS(=O)(=O)[O-])c2ccc3ccccc3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone",
            "KEGG: C19563"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O3",
        "id": "cpd20817",
        "inchikey": "DADWKWOJOMSGPK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.16;1:16:13.52",
        "pkb": "1:1:3.83;1:13:-9.36;1:15:3.39;1:16:-3.45",
        "smiles": "O=NN(CO)CCCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone",
            "KEGG: C19564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O2",
        "id": "cpd20818",
        "inchikey": "NCSVUFYZLCBFKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.02;1:11:10.38",
        "pkb": "1:1:3.51;1:11:0.32;1:12:-8.36;1:14:4.11",
        "smiles": "O=NNCCCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-1-(3-pyridinyl)-1-butanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-1-(3-pyridinyl)-1-butanone",
            "KEGG: C19565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.63,
        "deltagerr": 0.78,
        "formula": "C9H11NO2",
        "id": "cpd20819",
        "inchikey": "KTXUGZHJVRHQGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4-Hydroxy-1-(3-pyridinyl)-1-butanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.63;1:11:15.66",
        "pkb": "1:1:3.81;1:11:-2.38;1:12:-8.36",
        "smiles": "O=C(CCCO)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone",
            "KEGG: C19566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O3",
        "id": "cpd20820",
        "inchikey": "UIPLZNGNFRQXQE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.66;1:16:13.04",
        "pkb": "1:1:3.83;1:13:-9.36;1:15:3.40;1:16:-3.66",
        "smiles": "CN(N=O)C(O)CCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Oxo-1-(3-pyridyl)-1-butanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Succinoylsemialdehyde-pyridine; 3-succinoylsemialdehyde-pyridine; 4-Oxo-1-(3-pyridyl)-1-butanone; 4-Oxo-4-(pyridin-3-yl)butanal; 4-oxo-4-(pyridin-3-yl)butanal; gamma-Oxo-3-pyridinebutanal",
            "KEGG: C19567",
            "MetaCyc: CPD-14100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.26,
        "deltagerr": 0.85,
        "formula": "C9H9NO2",
        "id": "cpd20821",
        "inchikey": "CFONOJVUTZAMCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "4-Oxo-1-(3-pyridyl)-1-butanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.20;1:9:19.74",
        "pkb": "1:1:3.81;1:11:-9.41;1:12:-5.96",
        "smiles": "O=CCCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-nitrosomethanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyldiazohydroxide; N-Nitrosomethanamine; N-nitrosomethanamine",
            "KEGG: C19568; C20306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.95,
        "deltagerr": 6.32,
        "formula": "CH4N2O",
        "id": "cpd20822",
        "inchikey": "CIJBKNZDKBKMFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "N-nitrosomethanamine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:8.41",
        "pkb": "1:1:0.41;1:4:3.92",
        "smiles": "CNN=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Succinoylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Succinoylpyridine; 3-succinoyl-pyridine; 3-succinoylpyridine; 4-Oxo-4-(pyridin-3-yl)butanoate; 4-oxo-4-(3-pyridyl)-butanoate; 4-oxo-4-(3-pyridyl)-butanoic acid; gamma-oxo-3-pyridinebutanoate; gamma-oxo-3-pyridinebutanoic acid",
            "KEGG: C19569",
            "MetaCyc: CPD-14094"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.79,
        "deltagerr": 0.8,
        "formula": "C9H8NO3",
        "id": "cpd20823",
        "inchikey": "JGSUNMCABQUBOY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "3-Succinoylpyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.60;1:13:2.53",
        "pkb": "1:1:4.83;1:11:-8.36",
        "smiles": "O=C([O-])CCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl tellurac",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl tellurac",
            "KEGG: C19570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H40N4S8Te",
        "id": "cpd20824",
        "inchikey": "NIOPGADRXCTGRC-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ethyl tellurac",
        "notes": [
            "GC"
        ],
        "pka": "1:1:2.00;2:1:2.00;3:1:2.00;4:1:2.00",
        "pkb": "",
        "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[TeH6+4]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polymethylene polyphenyl isocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Polymethylene polyphenyl isocyanate",
            "KEGG: C19571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20825",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polymethylene polyphenyl isocyanate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Silica",
        "abstract_compound": null,
        "aliases": [
            "Name: Silica; Silica, amorphous",
            "KEGG: C19572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2Si",
        "id": "cpd20826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Silica",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Styrene-acrylonitrile copolymer",
        "abstract_compound": null,
        "aliases": [
            "Name: Styrene-acrylonitrile copolymer",
            "KEGG: C19573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N",
        "id": "cpd20827",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Styrene-acrylonitrile copolymer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol; 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol; 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-ol; NNAL",
            "KEGG: C19574",
            "MetaCyc: CPD-21235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O2",
        "id": "cpd20828",
        "inchikey": "OGRXKBUCZFFSTL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.23",
        "pkb": "1:1:4.73;1:13:-3.14;1:15:3.39",
        "smiles": "CN(CCCC(O)c1cccnc1)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Styrene-butadiene copolymer",
        "abstract_compound": null,
        "aliases": [
            "Name: Styrene-butadiene copolymer",
            "KEGG: C19575"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14",
        "id": "cpd20829",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Styrene-butadiene copolymer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zeolites",
        "abstract_compound": null,
        "aliases": [
            "Name: Zeolite; Zeolites",
            "KEGG: C19576"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20830",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Zeolites",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol",
            "KEGG: C19577"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O3",
        "id": "cpd20831",
        "inchikey": "ZDEMEBJTHIDHSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.26;1:16:13.02",
        "pkb": "1:1:4.71;1:13:-3.14;1:15:2.41;1:16:-3.65",
        "smiles": "CN(N=O)C(O)CCC(O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(3-Pyridyl)-2-hydroxytetrahydrofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3-Pyridyl)-2-hydroxytetrahydrofuran",
            "KEGG: C19578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.03,
        "deltagerr": 0.95,
        "formula": "C9H11NO2",
        "id": "cpd20832",
        "inchikey": "LHGVLZHIYVKZBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "5-(3-Pyridyl)-2-hydroxytetrahydrofuran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.45",
        "pkb": "1:4:-4.71;1:10:4.70;1:12:-3.91",
        "smiles": "OC1CCC(c2cccnc2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Hydroxy-3-pyridinebutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-pyridyl)-4-hydroxybutyric acid; 4-hydroxy-4-(3-pyridyl)-butanoate; 4-hydroxy-4-(3-pyridyl)-butanoic acid; gamma-(3-pyridyl)-gamma-hydroxybutyric acid; gamma-Hydroxy-3-pyridinebutanoate",
            "KEGG: C19579",
            "MetaCyc: CPD-3193",
            "RiceCyc: CPD-3193",
            "SorghumCyc: CPD-3193"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 20.61,
        "deltagerr": 0.75,
        "formula": "C9H10NO3",
        "id": "cpd20833",
        "inchikey": "STZOZPPVGWNSMC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "gamma-Hydroxy-3-pyridinebutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.24;1:13:3.84",
        "pkb": "1:1:4.77;1:11:-3.14",
        "smiles": "O=C([O-])CCC(O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol",
            "KEGG: C19580"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O3",
        "id": "cpd20834",
        "inchikey": "UNFLQLWCJOTOPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.31;1:16:13.44",
        "pkb": "1:1:4.71;1:13:-3.14;1:15:2.40;1:16:-3.45",
        "smiles": "O=NN(CO)CCCC(O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol",
            "KEGG: C19581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13N3O2",
        "id": "cpd20835",
        "inchikey": "QCCXEQGBFPINIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:10.70;1:12:14.23",
        "pkb": "1:1:4.76;1:11:0.32;1:12:-3.14;1:14:3.76",
        "smiles": "O=NNCCCC(O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3-Pyridinyl)-1,4-butanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3-Pyridinyl)-1,4-butanediol",
            "KEGG: C19582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.45,
        "deltagerr": 0.75,
        "formula": "C9H13NO2",
        "id": "cpd20836",
        "inchikey": "RGJHRVMTLGLFPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "1-(3-Pyridinyl)-1,4-butanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.22;1:12:15.98",
        "pkb": "1:1:4.70;1:11:-3.14;1:12:-2.37",
        "smiles": "OCCCC(O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fusarenone X",
        "abstract_compound": null,
        "aliases": [
            "Name: Fusarenon-X; Fusarenone X",
            "KEGG: C19583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O8",
        "id": "cpd20837",
        "inchikey": "XGCUCFKWVIWWNW-UWKSZNKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "Fusarenone X",
        "notes": [
            "GC"
        ],
        "pka": "1:15:13.24;1:18:12.59;1:19:15.00",
        "pkb": "1:5:-3.93;1:9:-4.57;1:15:-3.64;1:18:-3.77;1:19:-2.84;1:21:-6.40;1:25:-7.13",
        "smiles": "CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@@]21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxicol",
        "abstract_compound": null,
        "aliases": [
            "Name: AFL; Aflatoxicol",
            "KEGG: C19584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.24,
        "deltagerr": 4.07,
        "formula": "C17H14O6",
        "id": "cpd20838",
        "inchikey": "WYIWLDSPNDMZIT-HCHDMBJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Aflatoxicol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.28",
        "pkb": "1:10:-5.53;1:14:-4.97;1:18:-4.44;1:19:-7.16;1:23:-3.11",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4O)[C@@H]1C=CO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin Q1",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin Q1",
            "KEGG: C19585"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.07,
        "deltagerr": 4.08,
        "formula": "C17H12O7",
        "id": "cpd20839",
        "inchikey": "GYNOTJLCULOEIM-VYNLQGFGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Aflatoxin Q1",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.16;1:24:14.11",
        "pkb": "1:10:-5.54;1:14:-4.97;1:18:-4.44;1:19:-7.30;1:24:-3.19",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)C(O)CC4=O)[C@@H]1C=CO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin B1-exo-8,9-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Epoxyaflatoxin B1; Aflatoxin B1-exo-8,9-epoxide",
            "KEGG: C19586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.15,
        "deltagerr": 5.49,
        "formula": "C17H12O7",
        "id": "cpd20840",
        "inchikey": "KHBXRZGALJGBPA-IRWJRLHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Aflatoxin B1-exo-8,9-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.59",
        "pkb": "1:10:-5.62;1:14:-4.63;1:18:-5.08;1:19:-7.27;1:24:-4.04",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H]2O[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin P1",
        "abstract_compound": null,
        "aliases": [
            "Name: AFP1; Aflatoxin P1",
            "KEGG: C19587"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.18,
        "deltagerr": 4.18,
        "formula": "C16H9O6",
        "id": "cpd20841",
        "inchikey": "NRCXNPKDOMYPPJ-HYORBCNSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "Aflatoxin P1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.90;1:21:19.61",
        "pkb": "1:10:-5.41;1:14:-4.64;1:18:-7.48;1:19:-7.24",
        "smiles": "O=C1CCc2c1c(=O)oc1c3c(cc([O-])c21)O[C@H]1OC=C[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin B1 diol",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin B1 diol; Aflatoxin B1-2,3-dihydrodiol",
            "KEGG: C19588"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -198.47,
        "deltagerr": 4.08,
        "formula": "C17H14O8",
        "id": "cpd20842",
        "inchikey": "JRZBEIPOZPNWID-KFZJALRRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Aflatoxin B1 diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.59;1:24:11.34;1:25:13.70",
        "pkb": "1:10:-5.49;1:14:-4.28;1:18:-4.88;1:19:-7.27;1:24:-4.39;1:25:-3.75",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin B1 dialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin B1 dialdehyde",
            "KEGG: C19589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.43,
        "deltagerr": 2.71,
        "formula": "C17H14O8",
        "id": "cpd20843",
        "inchikey": "NEKLVYMOASMWTN-KWQFWETISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "Aflatoxin B1 dialdehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.36;1:20:19.65;1:24:12.93;1:25:7.08",
        "pkb": "1:13:-6.93;1:17:-4.86;1:18:-7.54;1:24:-3.68;1:25:-7.43",
        "smiles": "COc1cc(O)c([C@@H](C=O)[C@@H](O)C=O)c2oc(=O)c3c(c12)CCC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione",
            "KEGG: C19590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -209.39,
        "deltagerr": 2.73,
        "formula": "C17H18O8",
        "id": "cpd20844",
        "inchikey": "OKGOPKLFGPTQFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.63;1:18:7.60;1:22:15.84;1:24:15.18;1:25:13.88",
        "pkb": "1:12:-4.86;1:13:-7.24;1:18:-7.15;1:22:-2.95;1:24:-2.73;1:25:-3.28",
        "smiles": "COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3c(c12)CCC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal",
            "KEGG: C19591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -199.91,
        "deltagerr": 2.71,
        "formula": "C17H16O8",
        "id": "cpd20845",
        "inchikey": "XSQLDUBMTHWWOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.63;1:18:7.12;1:23:15.37;1:24:13.14",
        "pkb": "1:12:-4.87;1:13:-7.10;1:18:-7.42;1:23:-2.73;1:24:-3.64;1:25:-7.76",
        "smiles": "COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3c(c12)CCC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde",
            "KEGG: C19592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -199.91,
        "deltagerr": 2.71,
        "formula": "C17H16O8",
        "id": "cpd20846",
        "inchikey": "PRZJYJAOZVCBCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.65;1:18:7.08;1:19:12.89;1:22:15.92;1:25:13.72",
        "pkb": "1:12:-4.86;1:13:-7.53;1:18:-7.43;1:22:-2.95;1:24:-6.93;1:25:-3.31",
        "smiles": "COc1cc(O)c(C(C=O)C(O)CO)c2oc(=O)c3c(c12)CCC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin-M1-8,9-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin-M1-8,9-epoxide",
            "KEGG: C19594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -190.14,
        "deltagerr": 5.93,
        "formula": "C17H12O8",
        "id": "cpd20847",
        "inchikey": "XRWIIRKFSUFIPZ-HJWJTTGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "Aflatoxin-M1-8,9-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.89;1:22:19.59",
        "pkb": "1:10:-5.64;1:14:-4.64;1:17:-5.10;1:18:-7.28;1:20:-4.60;1:25:-4.05",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@]1(O)[C@@H](O2)O[C@@H]2O[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aflatoxin B1-endo-8,9-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Aflatoxin B1-endo-8,9-epoxide",
            "KEGG: C19595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.15,
        "deltagerr": 5.49,
        "formula": "C17H12O7",
        "id": "cpd20848",
        "inchikey": "KHBXRZGALJGBPA-NQZOLGFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Aflatoxin B1-endo-8,9-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.59",
        "pkb": "1:10:-5.62;1:14:-4.63;1:18:-5.08;1:19:-7.27;1:24:-4.04",
        "smiles": "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@H]2O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lipooligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: LOS; Lipooligosaccharide",
            "KEGG: C19596",
            "MetaCyc: LOS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20849",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lipooligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Nitrotoluene; 2-nitrotoluene",
            "KEGG: C19597",
            "MetaCyc: 2-NITROTOLUENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO2",
        "id": "cpd20850",
        "inchikey": "PLAZTCDQAHEYBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "2-Nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polyurethane foam",
        "abstract_compound": null,
        "aliases": [
            "Name: Polyurethane foam; Polyurethane foams",
            "KEGG: C19598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20851",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polyurethane foam",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium diethyldithiocarbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ditiocarb sodium; Sodium diethyldithiocarbamate",
            "KEGG: C19599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10NNaS2",
        "id": "cpd20852",
        "inchikey": "IOEJYZSZYUROLN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium diethyldithiocarbamate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.00;2:1:3.09",
        "pkb": "",
        "smiles": "CCN(CC)C(=S)[S-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium salicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium salicylate",
            "KEGG: C19600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10CaO6",
        "id": "cpd20853",
        "inchikey": "VBIGULIJWJPALH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium salicylate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.50;1:21:10.11",
        "pkb": "1:8:-6.45;1:10:-4.28;1:14:-7.23;1:21:-4.28",
        "smiles": "O=C(O[Ca]OC(=O)c1ccccc1O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Theobromine, calcium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, calcium salt; Theobromine, calcium salt",
            "KEGG: C19601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.16,
        "deltagerr": 4.95,
        "formula": "C14H18CaN8O4",
        "id": "cpd20854",
        "inchikey": "UYXPAOWBZOBCRM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Theobromine, calcium salt",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.24;3:10:9.24",
        "pkb": "1:4:-1.14;1:11:-9.77;3:4:-1.14;3:11:-9.77",
        "smiles": "Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.[CaH2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone; 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone; NNK-N-oxide",
            "KEGG: C19602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O3",
        "id": "cpd20855",
        "inchikey": "KRRWRVSPMYAJPF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.88",
        "pkb": "1:13:-8.93;1:15:3.41;1:16:0.34",
        "smiles": "CN(CCCC(=O)c1ccc[n+]([O-])c1)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol; NNAL-N-oxide",
            "KEGG: C19603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O3",
        "id": "cpd20856",
        "inchikey": "DKBKTKUNVONEGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.92",
        "pkb": "1:13:-3.27;1:15:3.41;1:16:0.91",
        "smiles": "CN(CCCC(O)c1ccc[n+]([O-])c1)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,12-Dimethylbenz[a]anthracene 5,6-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,12-Dimethylbenz[a]anthracene 5,6-oxide; DMBA-5,6-epoxide",
            "KEGG: C19604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.07,
        "deltagerr": 4.09,
        "formula": "C20H16O",
        "id": "cpd20857",
        "inchikey": "HVGNLIKFFBYBQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "7,12-Dimethylbenz[a]anthracene 5,6-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.27",
        "smiles": "Cc1c2c(c(C)c3ccccc13)C1OC1c1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide; NNAL-O-glucuronide",
            "KEGG: C19605"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22N3O8",
        "id": "cpd20858",
        "inchikey": "KNPUXTWHFSLCDT-BBYIEOQPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:18:19.81;1:22:12.23;1:23:14.76;1:24:13.28;1:26:3.05",
        "pkb": "1:1:4.74;1:15:3.64;1:22:-3.95;1:23:-3.69;1:24:-3.73",
        "smiles": "CN(CCCC(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NNAL-N-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: NNAL-N-glucuronide",
            "KEGG: C19606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H23N3O8",
        "id": "cpd20859",
        "inchikey": "VSVYJUYJFLYYSI-UKOUFMKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "NNAL-N-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.76;1:18:19.69;1:22:11.70;1:23:14.71;1:24:13.05;1:26:2.71",
        "pkb": "1:13:-3.37;1:15:3.51;1:22:-4.22;1:23:-3.74;1:24:-3.74",
        "smiles": "CN(CCCC(O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene; trans-DMBA-5,6-dihydrodiol",
            "KEGG: C19607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 177.49,
        "deltagerr": 4.26,
        "formula": "C20H18O2",
        "id": "cpd20860",
        "inchikey": "SGVWCDYKBWRHKJ-PMACEKPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.13;1:22:14.58",
        "pkb": "1:21:-3.48;1:22:-3.48",
        "smiles": "Cc1c2c(c(C)c3ccccc13)[C@H](O)[C@@H](O)c1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferritin",
        "abstract_compound": null,
        "aliases": [
            "Name: Ferritin",
            "KEGG: C19608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20861",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ferritin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nickel(2+)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ni(II); Ni++; Ni+2; Ni2+; Nickel; Nickel(2+); nickel",
            "AraCyc: NI+2",
            "BiGG: ni2",
            "CornCyc: NI+2",
            "KEGG: C00291; C19609",
            "MetaCyc: NI+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ni",
        "id": "cpd20862",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00244",
        "mass": 59.0,
        "name": "Nickel(2+)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manganese(2+)",
        "abstract_compound": null,
        "aliases": [
            "Name: Manganese; Manganese(2+); Mn(II); Mn++; Mn+2; Mn2+; manganese (II) ion; manganese ion",
            "AraCyc: MN+2",
            "BiGG: mn2",
            "BrachyCyc: MN+2",
            "KEGG: C19610",
            "MetaCyc: MN+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Mn",
        "id": "cpd20863",
        "inchikey": "WAEMQWOKJMHJLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00030",
        "mass": 55.0,
        "name": "Manganese(2+)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Mn+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manganese(3+)",
        "abstract_compound": null,
        "aliases": [
            "Name: Manganese(3+); Mn(III); Mn+3; Mn3+; manganese (III) ion",
            "KEGG: C19611",
            "MetaCyc: MN+3"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Mn",
        "id": "cpd20864",
        "inchikey": "MMIPFLVOWGHZQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 55.0,
        "name": "Manganese(3+)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Mn+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coriose",
        "abstract_compound": null,
        "aliases": [
            "Name: Coriose; D-altro-3-Heptulose",
            "KEGG: C19612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.42,
        "deltagerr": 0.33,
        "formula": "C7H14O7",
        "id": "cpd20865",
        "inchikey": "INYHXAFWZQXELF-FNKGTGPASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Coriose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.95;1:9:15.34;1:10:14.60;1:11:12.02;1:12:13.45;1:13:12.70",
        "pkb": "1:1:-2.97;1:9:-3.01;1:10:-3.52;1:11:-3.99;1:12:-3.68;1:13:-3.87",
        "smiles": "O=C([C@H](O)CO)[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Juvenile hormone I",
        "abstract_compound": null,
        "aliases": [
            "Name: JH I; Juvenile hormone I; juvenile hormone I; methyl (2E,6E)-10R,11S-(oxiranyl)-3,11-dimethyl-7-ethyl-2,6-tridecadienoate; methyl (2E,6E,10R,11S)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecadienoate",
            "KEGG: C19613",
            "MetaCyc: CPD-17897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 249.99,
        "deltagerr": 1.82,
        "formula": "C18H30O3",
        "id": "cpd20866",
        "inchikey": "RQIDGZHMTWSMMC-TZNPKLQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Juvenile hormone I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.22;1:18:-6.80",
        "smiles": "CC/C(=C\\CC/C(C)=C/C(=O)OC)CC[C@H]1O[C@@]1(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-Oxo-palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-Oxo-palmitate; 16-oxo-hexadecanoate; 16-oxo-palmitate",
            "AraCyc: CPD-10512",
            "CornCyc: CPD-10512",
            "KEGG: C19614",
            "MetaCyc: CPD-10512",
            "PlantCyc: CPD-10512"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 192.38,
        "deltagerr": 1.26,
        "formula": "C16H29O3",
        "id": "cpd20867",
        "inchikey": "NKVUEIHJDGURIA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "16-Oxo-palmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.93;1:18:4.95",
        "pkb": "1:1:-6.94",
        "smiles": "O=CCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexadecanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,16-hexadecanedioate; Hexadecanedioate; alpha,omega-hexadecanedioate; hexadecanedioate",
            "AraCyc: CPD-10511",
            "CornCyc: CPD-10511",
            "KEGG: C19615",
            "MetaCyc: CPD-10511",
            "PlantCyc: CPD-10511"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 130.52,
        "deltagerr": 1.22,
        "formula": "C16H28O4",
        "id": "cpd20868",
        "inchikey": "QQHJDPROMQRDLA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Hexadecanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.65;1:18:5.25",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-Hydroxyoleate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-18-hydroxyoctadec-9-enoic acid; 18-Hydroxyoleate; 18-hydroxy-(9Z)-oleate(1-); 18-hydroxy-9Z-octadecenoate; 18-hydroxyoctadec-9-enoic acid; 18-hydroxyoleate; omega-hydroxy oleate; omega-hydroxy-(9Z)-octadecenoate(1-); omega-hydroxy-9Z-octadecenoate; omega-hydroxyoleate(1-)",
            "AraCyc: 18-HYDROXYOLEATE",
            "BrachyCyc: 18-HYDROXYOLEATE",
            "CornCyc: 18-HYDROXYOLEATE",
            "KEGG: C19616",
            "MetaCyc: 18-HYDROXYOLEATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 244.07,
        "deltagerr": 1.39,
        "formula": "C18H33O3",
        "id": "cpd20869",
        "inchikey": "LQUHZVLTTWMBTO-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "18-Hydroxyoleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99;1:21:16.84",
        "pkb": "1:21:-1.99",
        "smiles": "O=C([O-])CCCCCCC/C=C\\CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-Oxooleate",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-Oxooleate; 18-oxo-9Z-octadecenoate; 18-oxo-octadec-9-enoic acid; 18-oxo-oleate",
            "AraCyc: 18-OXOOLEATE",
            "BrachyCyc: 18-OXOOLEATE",
            "CornCyc: 18-OXOOLEATE",
            "KEGG: C19617",
            "MetaCyc: 18-OXOOLEATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 233.71,
        "deltagerr": 1.42,
        "formula": "C18H31O3",
        "id": "cpd20870",
        "inchikey": "SNOSCANYFCXCGY-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "18-Oxooleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.99;1:19:17.93",
        "pkb": "1:21:-6.94",
        "smiles": "O=CCCCCCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octadec-9-ene-1,18-dioic-acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,18-9Z-octadecenedioic acid; 18-carboxyl oleate; Octadec-9-ene-1,18-dioic-acid; alpha,omega-9Z-octadecenedioate; alpha,omega-9Z-octadecenedioic acid; octadec-9-ene-1,18-dioic-acid; octadecenedioate; octadecenedioic acid",
            "AraCyc: OCTADEC-9-ENE-118-DIOIC-ACID",
            "BrachyCyc: OCTADEC-9-ENE-118-DIOIC-ACID",
            "CornCyc: OCTADEC-9-ENE-118-DIOIC-ACID",
            "KEGG: C19618",
            "MetaCyc: OCTADEC-9-ENE-118-DIOIC-ACID"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 171.85,
        "deltagerr": 1.36,
        "formula": "C18H30O4",
        "id": "cpd20871",
        "inchikey": "SBLKVIQSIHEQOF-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Octadec-9-ene-1,18-dioic-acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.69;1:22:5.29",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Germacrene D",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Germacrene D; (+)-germacrene D; (1E,5E,7betaH)-germacra-1(10),4(15),5-triene; (1E,6E,8R)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene",
            "CornCyc: CPD-9370",
            "KEGG: C19619",
            "MetaCyc: CPD-9370",
            "PlantCyc: CPD-9370",
            "PoplarCyc: CPD-9370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd20872",
        "inchikey": "GAIBLDCXCZKKJE-YZJXYJLZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-Germacrene D",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1/C=C/C(C(C)C)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Epoxy-18-hydroxystearate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Epoxy-18-hydroxystearate; 9,10-epoxy-18-hydroxystearate; 9R,10S-epoxy-18-hydroxystearate",
            "AraCyc: 910-EPOXY-18-HYDROXYSTEARATE",
            "CornCyc: 910-EPOXY-18-HYDROXYSTEARATE",
            "KEGG: C19620",
            "MetaCyc: 910-EPOXY-18-HYDROXYSTEARATE",
            "PlantCyc: 910-EPOXY-18-HYDROXYSTEARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 199.42,
        "deltagerr": 1.59,
        "formula": "C18H33O4",
        "id": "cpd20873",
        "inchikey": "ITTPZDMHCNGAGQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "9,10-Epoxy-18-hydroxystearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.62;1:21:16.84",
        "pkb": "1:21:-1.99;1:22:-4.21",
        "smiles": "O=C([O-])CCCCCCCC1OC1CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10,18-Trihydroxystearate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10,18-Trihydroxystearate; 9,10,18-trihydroxystearate",
            "AraCyc: 91018-TRIHYDROXYSTEARATE",
            "CornCyc: 91018-TRIHYDROXYSTEARATE",
            "KEGG: C19621",
            "MetaCyc: 91018-TRIHYDROXYSTEARATE",
            "PlantCyc: 91018-TRIHYDROXYSTEARATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 168.36,
        "deltagerr": 1.25,
        "formula": "C18H35O5",
        "id": "cpd20874",
        "inchikey": "OISFHODBOQNZAG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "9,10,18-Trihydroxystearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.62;1:21:15.35;1:22:13.91;1:23:16.84",
        "pkb": "1:21:-3.14;1:22:-3.14;1:23:-1.99",
        "smiles": "O=C([O-])CCCCCCCC(O)C(O)CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Dihydroxystearate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-Dihydroxystearate",
            "KEGG: C19622"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 205.77,
        "deltagerr": 1.27,
        "formula": "C18H35O4",
        "id": "cpd20875",
        "inchikey": "VACHUYIREGFMSP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "9,10-Dihydroxystearate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.62;1:21:15.35;1:22:13.91",
        "pkb": "1:21:-3.14;1:22:-3.14",
        "smiles": "CCCCCCCCC(O)C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-Hydroxydocosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-hydroxy docosanoate; 22-Hydroxydocosanoate; 22-hydroxybehenate; 22-hydroxydocosanoate; 22-hydroxydocosanoic acid; omega-hydroxy behenate; omega-hydroxy behenic acid; omega-hydroxy docosanoate; omega-hydroxydocosanoate; phellonate; phellonic acid",
            "AraCyc: CPD-7838",
            "CornCyc: CPD-7838",
            "KEGG: C19623",
            "MetaCyc: CPD-7838",
            "PlantCyc: CPD-7838"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 329.7,
        "deltagerr": 1.8,
        "formula": "C22H43O3",
        "id": "cpd20876",
        "inchikey": "IBPVZXPSTLXWCG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "22-Hydroxydocosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.95;1:25:16.84",
        "pkb": "1:25:-1.99",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-Oxo-docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-Oxo-docosanoate; 22-oxo-behenate; 22-oxo-docosanoate",
            "AraCyc: CPD-13098",
            "CornCyc: CPD-13098",
            "KEGG: C19624",
            "MetaCyc: CPD-13098",
            "PlantCyc: CPD-13098"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 319.33,
        "deltagerr": 1.81,
        "formula": "C22H41O3",
        "id": "cpd20877",
        "inchikey": "PYBWSGBQPKXKOQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "22-Oxo-docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.95;1:22:17.93",
        "pkb": "1:25:-6.94",
        "smiles": "O=CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Docosanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: Docosanedioate; docosanedioate; docosanedioic acid",
            "AraCyc: CPD-13101",
            "CornCyc: CPD-13101",
            "KEGG: C19625",
            "MetaCyc: CPD-13101",
            "PlantCyc: CPD-13101"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 257.47,
        "deltagerr": 1.76,
        "formula": "C22H40O4",
        "id": "cpd20878",
        "inchikey": "DGXRZJSPDXZJFG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "Docosanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.65;1:26:5.25",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diketone",
        "abstract_compound": null,
        "aliases": [
            "Name: Diketone",
            "KEGG: C19630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20879",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Diketone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxy-3-succinoylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(6-Hydroxypyridin-3-yl)-4-oxobutanoate; 6-Hydroxy-3-succinoylpyridine; 6-hydroxy-3-succinoyl-pyridine",
            "KEGG: C19631",
            "MetaCyc: CPD-14096"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.46,
        "deltagerr": 0.66,
        "formula": "C9H8NO4",
        "id": "cpd20880",
        "inchikey": "OMAJIMAYOJBLJF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "6-Hydroxy-3-succinoylpyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.94;1:12:9.59;1:13:3.39",
        "pkb": "1:6:-9.20;1:8:1.97;1:12:-8.02",
        "smiles": "O=C([O-])CCC(=O)c1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kojibiose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-alpha-D-Glucopyranosyl-D-glucose; Kojibiose; a-Kojibiosyldiglyceride",
            "KEGG: C19632; G00404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.99,
        "deltagerr": 0.55,
        "formula": "C12H22O11",
        "id": "cpd20881",
        "inchikey": "PZDOWFGHCNHPQD-OQPGPFOOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Kojibiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.16;1:9:12.07;1:11:15.87;1:17:15.15;1:20:12.65;1:21:14.31;1:22:13.67;1:23:14.73",
        "pkb": "1:8:-3.65;1:9:-3.95;1:11:-3.68;1:17:-2.97;1:20:-3.69;1:21:-3.65;1:22:-3.52;1:23:-2.98",
        "smiles": "O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maltulose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-alpha-D-Glucopyranosyl-D-fructose; Maltulose",
            "KEGG: C19633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -375.9,
        "deltagerr": 1.86,
        "formula": "C12H22O11",
        "id": "cpd20882",
        "inchikey": "PFCRQPBOOFTZGQ-RGXJTGTOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Maltulose",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.96;1:8:11.91;1:11:13.48;1:12:15.66;1:19:12.44;1:20:13.02;1:21:14.50;1:23:14.98",
        "pkb": "1:6:-3.33;1:8:-3.99;1:11:-3.53;1:12:-2.97;1:19:-3.95;1:20:-3.65;1:21:-3.68;1:23:-2.98",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Melibiulose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-alpha-D-Galactopyranosyl-D-fructose; Melibiulose",
            "KEGG: C19634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.91,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd20883",
        "inchikey": "RJPPRBMGVWEZRR-IYDDCBTQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Melibiulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.42;1:9:15.25;1:10:13.00;1:12:14.79;1:19:13.92;1:21:11.88;1:22:14.39;1:23:13.44",
        "pkb": "1:8:-3.95;1:9:-3.68;1:10:-3.65;1:12:-2.98;1:19:-3.33;1:21:-3.99;1:22:-3.68;1:23:-3.53",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scillabiose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-4-O-beta-D-glucopyranosyl-L-mannose; Scillabiose",
            "KEGG: C19635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.58,
        "deltagerr": 0.55,
        "formula": "C12H22O10",
        "id": "cpd20884",
        "inchikey": "XAVVYCXXDSHXNS-ULUQPUQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "Scillabiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.98;1:8:13.80;1:9:14.30;1:16:12.53;1:17:13.17;1:19:14.71;1:21:15.17",
        "pkb": "1:7:-3.95;1:8:-3.65;1:9:-3.68;1:16:-3.89;1:17:-3.69;1:19:-3.06;1:21:-2.98",
        "smiles": "C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Turanose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-alpha-D-Glucopyranosyl-D-fructose; 3-O-alpha-D-glucopyranosyl-D-fructose; D-(+)-Turanose; D-(+)-turanose; D-Turanose; D-turanose; Turanose; alpha-D-glucopyranose-(1->3)-beta-D-fructopyranose; alpha-D-glucopyranosyl-(1->3)-D-fructose; beta-turanose; turanose",
            "EcoCyc: CPD-13399",
            "KEGG: C19636; G03588",
            "MetaCyc: CPD-13399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.11,
        "deltagerr": 0.61,
        "formula": "C12H22O11",
        "id": "cpd20885",
        "inchikey": "SEWFWJUQVJHATO-GWRCVIBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "Turanose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.60;1:9:12.10;1:11:13.72;1:16:15.81;1:17:15.05;1:19:14.17;1:20:12.72;1:23:13.22",
        "pkb": "1:8:-3.68;1:9:-3.95;1:11:-3.65;1:16:-2.97;1:17:-2.98;1:19:-3.52;1:20:-3.69;1:23:-3.33",
        "smiles": "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)CO[C@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coenzyme M",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-Dithiodiethanesulfonic acid; Coenzyme M; coenzyme m",
            "BiGG: com",
            "KEGG: C19637",
            "iAF692: com"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -235.34,
        "deltagerr": 1.93,
        "formula": "C4H8O6S4",
        "id": "cpd20886",
        "inchikey": "BYUKOOOZTSTOOH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "Coenzyme M",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:-1.76;1:10:-1.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])CCSSCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Gonane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Gonane",
            "KEGG: C19638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.26,
        "deltagerr": 5.48,
        "formula": "C17H28",
        "id": "cpd20887",
        "inchikey": "UACIBCPNAKBWHX-YTLBIWTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "5alpha-Gonane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1CC[C@@H]2CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]3[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gonane",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-Norestrane; Gonane",
            "KEGG: C19639"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.26,
        "deltagerr": 5.48,
        "formula": "C17H28",
        "id": "cpd20888",
        "inchikey": "UACIBCPNAKBWHX-CTBOZYAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "Gonane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1CC[C@H]2C(C1)CC[C@H]1[C@@H]3CCC[C@H]3CC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Gonane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Gonane",
            "KEGG: C19640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.26,
        "deltagerr": 5.48,
        "formula": "C17H28",
        "id": "cpd20889",
        "inchikey": "UACIBCPNAKBWHX-ROIMOXLHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "5beta-Gonane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1CC[C@H]2[C@@H](C1)CC[C@H]1[C@@H]3CCC[C@H]3CC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Estrane",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Norandrostane; Estrane",
            "KEGG: C19641"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.12,
        "deltagerr": 5.7,
        "formula": "C18H30",
        "id": "cpd20890",
        "inchikey": "GRXPVLPQNMUNNX-MHJRRCNVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "Estrane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-Cholanic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-Cholanic acid; Ursocholanic acid",
            "KEGG: C19642"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.47,
        "deltagerr": 7.26,
        "formula": "C24H39O2",
        "id": "cpd20891",
        "inchikey": "RPKLZQLYODPWTM-LVVAJZGHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "5beta-Cholanic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:4.79",
        "pkb": "",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Scillarenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,14-Dihydroxy-14beta-bufa-4,20,22-trienolide; Scillarenin",
            "KEGG: C19643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.78,
        "deltagerr": 9.61,
        "formula": "C24H32O4",
        "id": "cpd20892",
        "inchikey": "OVUOVMIMOCJILI-XFPCGWMYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "Scillarenin",
        "notes": [
            "GC"
        ],
        "pka": "1:28:17.50",
        "pkb": "1:19:0.30;1:27:-6.92;1:28:-1.71",
        "smiles": "C[C@]12CC[C@H](O)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stigmastanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24alpha-Ethylcholestanol; 24alpha-ethylcholestanol; Fucostanol; Spinastanol; Stigmastan-3-ol; Stigmastanol; beta-Sitostanol; fucostanol; sitostanol; spinastanol; stigmastan-3-ol; stigmastanol",
            "KEGG: C19644",
            "MetaCyc: CPD-8481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.38,
        "deltagerr": 7.23,
        "formula": "C29H52O",
        "id": "cpd20893",
        "inchikey": "LGJMUZUPVCAVPU-HRJGVYIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Stigmastanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30",
        "pkb": "1:25:-1.36",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aglycon",
        "abstract_compound": null,
        "aliases": [
            "Name: Aglycon",
            "KEGG: C19645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20894",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aglycon",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acceptor beta-D-glucuronoside",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C19646"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Acceptor beta-D-glucuronoside",
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        "source": "Primary Database"
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        "abbreviation": "Pseudosarsasapogenin",
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        "source": "Primary Database"
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        "abbreviation": "Pseudosmilagenin",
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            "Name: (25R)-5beta-Furost-20(22)-ene-3beta,26-diol; Pseudosmilagenin",
            "KEGG: C19650"
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        "formula": "C27H44O3",
        "id": "cpd20898",
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        "abbreviation": "Ergostanol",
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            "Name: (24S)-5alpha-Ergostan-3beta-ol; Ergostanol",
            "KEGG: C19651"
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        "abbreviation": "alpha-Ergostenol",
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            "Name: 5alpha-Ergosta-8(14)-ene-3beta-ol; alpha-Ergostenol",
            "KEGG: C19652"
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        "deltagerr": 6.94,
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        "abbreviation": "Lumisterol",
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            "KEGG: C19653",
            "MetaCyc: LUMISTEROL"
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        "abbreviation": "gamma-Sitosterol",
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        "abbreviation": "Gorgosterol",
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        "source": "Primary Database"
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        "abbreviation": "Sarcoaldesterol A",
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            "KEGG: C19656"
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            "Name: Cardanolide",
            "KEGG: C19658"
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        "abbreviation": "5alpha-Cholane",
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            "Name: 5alpha-Cholane; Allocholane",
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        "abbreviation": "Bufanolide",
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            "Name: Bufanolide",
            "KEGG: C19660"
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        "id": "cpd20908",
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        "smiles": "C[C@]12CCCCC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H]3CCC(=O)OC3)CC[C@H]12",
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        "abbreviation": "Cholestane",
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        "aliases": [
            "Name: Cholestane",
            "KEGG: C19661"
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        "deltagerr": 7.33,
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        "source": "Primary Database"
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        "abbreviation": "Spirostan",
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            "Name: Spirostan",
            "KEGG: C19662"
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        "abbreviation": "Furostan",
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            "Name: Furostan",
            "KEGG: C19663"
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        "abbreviation": "Ergostane",
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        "aliases": [
            "Name: Ergostane",
            "KEGG: C19664"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Campestane",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24-Methyl-5alpha-cholestane; 5alpha-Campestane",
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        "source": "Primary Database"
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        "abbreviation": "Stigmastane",
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            "Name: Stigmastane",
            "KEGG: C19666"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-Poriferastane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-Poriferastane",
            "KEGG: C19667"
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        "source": "Primary Database"
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        "abbreviation": "Gorgostane",
        "abstract_compound": null,
        "aliases": [
            "Name: Gorgostane",
            "KEGG: C19668"
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        "deltagerr": 7.63,
        "formula": "C30H52",
        "id": "cpd20916",
        "inchikey": "HMDSENZCYXUARJ-YTJYYLLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Gorgostane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thermospermine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,12-diamino-4,8-diazadodecane; N1-(3-(3-aminopropylamino)propyl)butane-1,4-diamine; Thermospermine; thermospermine",
            "AraCyc: CPD-11647",
            "KEGG: C19669",
            "MetaCyc: CPD-11647",
            "SoyCyc: CPD-11647"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 290.33,
        "deltagerr": 2.5,
        "formula": "C10H30N4",
        "id": "cpd20917",
        "inchikey": "DODDBCGMRAFLEB-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "Thermospermine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:10.17;1:6:10.76;1:10:6.80;1:14:9.54",
        "smiles": "[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-9-Octadecenamide; Oleamide; Oleic acid amide; Oleyl amide; oleamide",
            "KEGG: C19670",
            "MetaCyc: CPD6666-1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 340.92,
        "deltagerr": 1.48,
        "formula": "C18H35NO",
        "id": "cpd20918",
        "inchikey": "FATBGEAMYMYZAF-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "Oleamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.92",
        "pkb": "1:16:-1.38",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Amicyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Amicyanin; Oxidized amicyanin",
            "KEGG: C19671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20919",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Amicyanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced amicyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced amicyanin",
            "KEGG: C19672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd20920",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced amicyanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Malonyl-CoA methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Malonyl-CoA methyl ester; Malonyl-[acp] methyl ester; Malonyl-[acyl-carrier protein] methyl ester; malonyl-CoA methyl ester",
            "AraCyc: CPD-12454",
            "CornCyc: CPD-12454",
            "EcoCyc: CPD-12454",
            "KEGG: C19673",
            "MetaCyc: CPD-12454"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -859.51,
        "deltagerr": 3.57,
        "formula": "C25H36N7O19P3S",
        "id": "cpd20921",
        "inchikey": "CHQAJZULNPRMEN-ITIYDSSPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.0,
        "name": "Malonyl-CoA methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.80",
        "pkb": "1:4:-7.29;1:8:-5.81",
        "smiles": "*SC(=O)CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Arabinitol 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Arabinitol 1-phosphate; D-Arabitol 1-phosphate; D-arabinitol 1-phosphate; D-arabinitol 1P; D-arabitol 1-phosphate; D-lyxitol",
            "KEGG: C19674",
            "MetaCyc: CPD-12079"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -284.85,
        "deltagerr": 0.33,
        "formula": "C5H11O8P",
        "id": "cpd20922",
        "inchikey": "VJDOAZKNBQCAGE-UOWFLXDJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "D-Arabinitol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.77;1:6:13.78;1:8:15.82;1:10:14.83;1:12:1.49;1:13:6.52",
        "pkb": "1:4:-3.63;1:6:-3.54;1:8:-3.52;1:10:-2.97",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2,3-Dihydroxypropane-1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-3-sulfopropanediol; (R)-2,3-Dihydroxypropane-1-sulfonate; (R)-2,3-dihydroxypropane 1-sulfonate; (R)-2,3-dihydroxypropane-1-sulfonate",
            "KEGG: C19675",
            "MetaCyc: CPD-12692"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -198.43,
        "deltagerr": 0.81,
        "formula": "C3H7O5S",
        "id": "cpd20923",
        "inchikey": "YPFUJZAAZJXMIP-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "(R)-2,3-Dihydroxypropane-1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.63;1:6:13.77;1:9:-1.34",
        "pkb": "1:1:-2.96;1:6:-3.44",
        "smiles": "O=S(=O)([O-])C[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germacra-1(10),4,11(13)-trien-12-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: Germacra-1(10),4,11(13)-trien-12-ol; germacra-1(10),4,11(13)-trien-12-ol",
            "CornCyc: CPD-9411",
            "KEGG: C19676",
            "MetaCyc: CPD-9411",
            "PlantCyc: CPD-9411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 247.94,
        "deltagerr": 2.33,
        "formula": "C15H24O",
        "id": "cpd20924",
        "inchikey": "NDZJCEAHBZKIDU-KGSGWQTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Germacra-1(10),4,11(13)-trien-12-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.95",
        "pkb": "1:16:-1.95",
        "smiles": "C=C(CO)[C@H]1C/C=C(\\C)CC/C=C(\\C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germacra-1(10),4,11(13)-trien-12-al",
        "abstract_compound": null,
        "aliases": [
            "Name: Germacra-1(10),4,11(13)-trien-12-al; germacra-1(10),4,11(13)-trien-12-al",
            "CornCyc: CPD-9412",
            "KEGG: C19677",
            "MetaCyc: CPD-9412",
            "PlantCyc: CPD-9412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 237.57,
        "deltagerr": 2.37,
        "formula": "C15H22O",
        "id": "cpd20925",
        "inchikey": "AXUADEXBLHHYAJ-KGSGWQTPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Germacra-1(10),4,11(13)-trien-12-al",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-4.53",
        "smiles": "C=C(C=O)[C@H]1C/C=C(\\C)CC/C=C(\\C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germacrene A acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Germacra-1(10),4,11(13)-trien-12-oate; Germacrene A acid; germacra-1(10),4,11(13)-trien-12-oate; germacra-1(10),4,11(13)-trien-12-oic acid; germacrene acid",
            "CornCyc: CPD-9413",
            "KEGG: C19678",
            "MetaCyc: CPD-9413",
            "PlantCyc: CPD-9413"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 176.1,
        "deltagerr": 2.31,
        "formula": "C15H21O2",
        "id": "cpd20926",
        "inchikey": "IBJVPIJUFFVDBS-JBMXZMKISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Germacrene A acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.93",
        "pkb": "",
        "smiles": "C=C(C(=O)[O-])[C@H]1C/C=C(\\C)CC/C=C(\\C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Sorbosone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Dehydro-L-sorbose; 1-dehydro-L-sorbose; 2-dehydro-L-gulose; L-Sorbosone; L-sorbosone",
            "AraCyc: L-SORBOSONE",
            "BrachyCyc: L-SORBOSONE",
            "KEGG: C19679",
            "MetaCyc: L-SORBOSONE",
            "PlantCyc: L-SORBOSONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.59,
        "deltagerr": 0.3,
        "formula": "C6H10O6",
        "id": "cpd20927",
        "inchikey": "DCNMIDLYWOTSGK-KVQBGUIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "L-Sorbosone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.79;1:9:13.35;1:10:14.64;1:11:12.10",
        "pkb": "1:1:-2.97;1:9:-3.52;1:10:-3.69;1:11:-4.02;1:12:-9.11",
        "smiles": "O=CC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dimethyl-4-nitrosoaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitroso-N,N-dimethylaniline; Accelerine; N,N'-dimethyl-4-nitrosoaniline; N,N-Dimethyl-4-nitrosoaniline; NDMA; p-nitroso-N,N-dimethylaniline",
            "KEGG: C19680",
            "MetaCyc: CPD-12424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N2O",
        "id": "cpd20928",
        "inchikey": "CMEWLCATCRTSGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "N,N-Dimethyl-4-nitrosoaniline",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:3.22;1:9:0.65",
        "smiles": "CN(C)c1ccc(N=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Hydroxylamino)-N,N-dimethylaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Dimethylamino)-N-hydroxyaniline; 4-(Hydroxylamino)-N,N-dimethylaniline; 4-(hydroxylamino)-N,N'-dimethylaniline; N,N'-dimethyl-4-hydroxylaminoaniline; p-N,N-dimethylaminophenylhydroxylamine",
            "KEGG: C19681",
            "MetaCyc: CPD-12425"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 15.17,
        "deltagerr": 1.7,
        "formula": "C8H13N2O",
        "id": "cpd20929",
        "inchikey": "OQCYOHPVXHQWSI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-(Hydroxylamino)-N,N-dimethylaniline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.40;1:8:15.21",
        "pkb": "1:7:7.01;1:8:-2.71;1:9:3.52",
        "smiles": "CN(C)c1ccc([NH2+]O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Didehydroadipyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Didehydroadipyl-CoA; cis-3,4-Dehydroadipyl-CoA; cis-3,4-dehydroadipyl-CoA",
            "KEGG: C19682",
            "MetaCyc: CIS-34-DEHYDROADIPYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -469.39,
        "deltagerr": 2.04,
        "formula": "C27H37N7O19P3S",
        "id": "cpd20930",
        "inchikey": "VYSXESTVCZRDBA-LNGKRSAJSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "3,4-Didehydroadipyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.12;1:30:3.22;1:40:0.92;1:41:5.95;1:55:0.83",
        "pkb": "1:47:-1.06;1:49:4.95;1:51:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Didehydroadipyl-CoA semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Didehydroadipyl-CoA semialdehyde; cis-3,4-Dehydroadipyl-CoA semialdehyde",
            "KEGG: C19683"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -406.37,
        "deltagerr": 2.12,
        "formula": "C27H38N7O18P3S",
        "id": "cpd20931",
        "inchikey": "HTYJHFRYROLBDM-YINSCCIPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.0,
        "name": "3,4-Didehydroadipyl-CoA semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydro-2,3-dihydroxybenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-2,3-dihydroxybenzoyl-CoA; 2,3-dihydro-2,3-dihydroxybenzoyl-CoA; 2,3-epoxy-2,3-dihydrobenzoyl-CoA; cyclohex-1,3-diene-5,6-dihydroxy-1-carboxyl-CoA",
            "KEGG: C19684",
            "MetaCyc: CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -768.47,
        "deltagerr": 4.71,
        "formula": "C28H36N7O18P3S",
        "id": "cpd20932",
        "inchikey": "LPLMOOBQLPTXLP-XOADNVFSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 905.0,
        "name": "2,3-Dihydro-2,3-dihydroxybenzoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:3.27;1:38:12.61;1:41:0.92;1:42:5.94;1:56:0.83",
        "pkb": "1:38:-3.87;1:48:-1.06;1:50:4.89;1:52:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfoacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfoacetyl-CoA; sulfoacetyl-CoA; sulfoacetyl-coenzyme-A",
            "KEGG: C19685",
            "MetaCyc: CPD-12645"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -904.31,
        "deltagerr": 3.62,
        "formula": "C23H33N7O20P3S2",
        "id": "cpd20933",
        "inchikey": "LFBBBBRKKCUFRH-GRFIIANRSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 889.0,
        "name": "Sulfoacetyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-1.49;1:28:3.27;1:38:-0.15;1:39:5.94;1:53:1.90",
        "pkb": "1:45:-0.86;1:47:4.89;1:49:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(1-Carboxyvinyloxy)anthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-[(1-carboxyethenyl)oxy]benzoate; 3-(1-Carboxyvinyloxy)anthranilate; 3-(1-carboxyvinyloxy)anthranilate; 3-enolpyruvoylanthranilate; OPA",
            "KEGG: C19686",
            "MetaCyc: CPD-9914"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -83.96,
        "deltagerr": 1.13,
        "formula": "C10H7NO5",
        "id": "cpd20934",
        "inchikey": "GGCPIKCAFSGNKM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "3-(1-Carboxyvinyloxy)anthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.79;1:14:1.63;1:16:16.75",
        "pkb": "1:4:-5.70;1:16:4.86",
        "smiles": "C=C(Oc1cccc(C(=O)[O-])c1N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Chloro-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Chloro-L-tryptophan; 7-chloro-L-tryptophan",
            "KEGG: C19687",
            "MetaCyc: CPD-11751"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.09,
        "deltagerr": 1.02,
        "formula": "C11H11ClN2O2",
        "id": "cpd20935",
        "inchikey": "DMQFGLHRDFQKNR-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "7-Chloro-L-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.07;1:14:2.15",
        "pkb": "1:12:9.40",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Imino-3-(7-chloroindol-3-yl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Imino-3-(7-chloroindol-3-yl)propanoate; 2-imino-3-(7-chloro-indol-3-yl)propanoate; 3-(7-chloroindol-3-yl)-2-iminopropanoate; 7-Chlorodehydrotryptophan",
            "KEGG: C19688",
            "MetaCyc: CPD-11753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.11,
        "deltagerr": 2.2,
        "formula": "C11H9ClN2O2",
        "id": "cpd20936",
        "inchikey": "RZLZHCIMBPNTHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "2-Imino-3-(7-chloroindol-3-yl)propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.01;1:14:4.00",
        "pkb": "1:12:2.86",
        "smiles": "[NH2+]=C(Cc1c[nH]c2c(Cl)cccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutathione amide",
        "abstract_compound": null,
        "aliases": [
            "Name: GASH; Glutathione amide; L-gamma-Glutamyl-L-cysteinylglycinamide; glutathione amide",
            "KEGG: C19689",
            "MetaCyc: CPD-6401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.83,
        "deltagerr": 1.28,
        "formula": "C10H18N4O5S",
        "id": "cpd20937",
        "inchikey": "FBCIXVYKFFJYFT-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Glutathione amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.94;1:7:13.02;1:10:12.44;1:13:15.72;1:18:10.05",
        "pkb": "1:15:9.22;1:16:-1.83",
        "smiles": "NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutathione amide disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: GASSGA; Glutathione amide disulfide; glutathione amide disulfide",
            "KEGG: C19690",
            "MetaCyc: CPD-6402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.1,
        "deltagerr": 2.58,
        "formula": "C20H34N8O10S2",
        "id": "cpd20938",
        "inchikey": "GHAQVXIUYDMOEB-BJDJZHNGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Glutathione amide disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.44;1:7:11.62;1:10:12.01;1:25:12.70;1:26:12.32;1:39:2.05",
        "pkb": "1:16:9.61;1:38:9.01",
        "smiles": "NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Farnesylcysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans-6- trans-farnesylcysteine; Farnesylcysteine; L-Cysteine, S-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-; S-(2E,6E)-Farnesyl-L-cysteine; S-(2E,6E)-farnesyl-L-cysteine; S-all-trans-farnesyl cysteine; S-all-trans-farnesylcysteine; S-farnesylcysteine; S-trans, trans-farnesylcysteine; S-trans-trans-Farnesylcysteine",
            "AraCyc: CPD-12581",
            "CornCyc: CPD-12581",
            "KEGG: C19691",
            "MetaCyc: CPD-12581",
            "PlantCyc: CPD-12581"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 301.15,
        "deltagerr": 1.97,
        "formula": "C18H31NO2S",
        "id": "cpd20939",
        "inchikey": "SYSLNQMKLROGCL-BCYUYYMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Farnesylcysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:2.56",
        "pkb": "1:22:9.14",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polysulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: (Sulfide)n; Polysulfane; Polysulfide",
            "KEGG: C19692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2S3",
        "id": "cpd20940",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Polysulfide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reactive Blue 5",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid; Reactive Blue 5",
            "KEGG: C19693",
            "MetaCyc: CPD-12792"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -230.92,
        "deltagerr": 5.21,
        "formula": "C29H21ClN7O11S3",
        "id": "cpd20941",
        "inchikey": "TWSFSSBSSCLGKM-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 773.0,
        "name": "Reactive Blue 5",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:-2.18;1:32:-2.76;1:33:10.65;1:40:12.60;1:51:-3.31",
        "pkb": "1:37:0.31;1:39:-6.18",
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c2)c2c1C(O)c1ccccc1C2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Alanyl-(R)-lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-(D-Alanyloxy)propanoic acid; (R)-2-[(R)-2-Aminopropanoyloxy]propanoic acid; D-Alanyl-(R)-lactate; D-Alanyl-D-lactate; D-alanyl-D-lactate",
            "KEGG: C19694",
            "MetaCyc: CPD-12247"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.1,
        "deltagerr": 0.56,
        "formula": "C6H11NO4",
        "id": "cpd20942",
        "inchikey": "QLYOONKPELZQGZ-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "D-Alanyl-(R)-lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.49",
        "pkb": "1:1:7.34;1:9:-7.53",
        "smiles": "C[C@@H]([NH3+])C(=O)O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n",
        "abstract_compound": null,
        "aliases": [
            "Name: [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n",
            "KEGG: C19695"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H65N8O20",
        "id": "cpd20943",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-6-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n",
        "abstract_compound": null,
        "aliases": [
            "Name: [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-6-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n",
            "KEGG: C19696"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H69N9O23",
        "id": "cpd20944",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-6-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hypochlorous acid",
        "abstract_compound": null,
        "aliases": [
            "Name: HClO; HOCl; Hypochlorite; Hypochlorous acid; hypochloric acid; hypochlorous acid",
            "EcoCyc: CPD-12799",
            "KEGG: C19697",
            "MetaCyc: CPD-12799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HClO",
        "id": "cpd20945",
        "inchikey": "QWPPOHNGKGFGJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 52.0,
        "name": "Hypochlorous acid",
        "notes": [
            "GC"
        ],
        "pka": "1:2:7.93",
        "pkb": "1:2:-5.89",
        "smiles": "OCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Bis(7-chloroindol-3-yl)pyrrole-2,5-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-Bis(7-chloroindol-3-yl)pyrrole-2,5-dicarboxylate; Dichlorochromopyrrolate; dichlorochromopyrrolate; dichlorochromopyrrolic acid",
            "KEGG: C19698",
            "MetaCyc: CPD-11754"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 77.85,
        "deltagerr": 2.41,
        "formula": "C22H11Cl2N3O4",
        "id": "cpd20946",
        "inchikey": "OAMCCJASDLMTOO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "3,4-Bis(7-chloroindol-3-yl)pyrrole-2,5-dicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.71;1:10:14.15;1:13:14.79;1:26:3.21;1:28:3.90",
        "pkb": "",
        "smiles": "O=C([O-])c1[nH]c(C(=O)[O-])c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dichloroarcyriaflavin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Dichloroarcyriaflavin A; Rebeccamycin aglycon; dichloro-arcyriaflavin A; rebeccamycin aglycone",
            "KEGG: C19699",
            "MetaCyc: CPD-11755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.33,
        "deltagerr": 6.07,
        "formula": "C20H9Cl2N3O2",
        "id": "cpd20947",
        "inchikey": "ZGCSNRKSJLVANE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "Dichloroarcyriaflavin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.05;1:10:12.47;1:13:13.81",
        "pkb": "1:24:-7.12",
        "smiles": "O=C1NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-O-Demethylrebeccamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-O-Demethylrebeccamycin; 4'-O-demethylrebeccamycin",
            "KEGG: C19700",
            "MetaCyc: CPD-11756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.89,
        "deltagerr": 6.05,
        "formula": "C26H19Cl2N3O7",
        "id": "cpd20948",
        "inchikey": "NNPBOGAWNUIKAO-RJZBGXQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.0,
        "name": "4'-O-Demethylrebeccamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.44;1:9:12.75;1:10:13.37;1:14:8.05;1:20:12.19;1:38:15.05",
        "pkb": "1:6:-4.34;1:7:-3.67;1:9:-3.85;1:10:-3.65;1:34:-7.43;1:38:-2.98",
        "smiles": "O=C1NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1c2c2cccc(Cl)c2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rebeccamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Rebeccamycin; rebeccamycin",
            "KEGG: C19701",
            "MetaCyc: CPD-11752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.53,
        "deltagerr": 6.07,
        "formula": "C27H21Cl2N3O7",
        "id": "cpd20949",
        "inchikey": "QEHOIJJIZXRMAN-QZQSLCQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 569.0,
        "name": "Rebeccamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.90;1:9:12.86;1:14:8.05;1:20:12.25;1:38:14.69",
        "pkb": "1:6:-4.60;1:7:-3.67;1:9:-3.85;1:10:-3.94;1:34:-7.43;1:38:-2.98",
        "smiles": "CO[C@@H]1[C@@H](CO)O[C@@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-amino-2-deoxy-alpha-D-glucopyranoside)-1D-myo-inositol; 1-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol; 1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol; 1-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol; 6-(alpha-D-glucosaminyl)-1D-myo-inositol; GlcN-Ins; glucosaminyl-inositol",
            "KEGG: C19702",
            "MetaCyc: CPD1G-0"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -126.96,
        "deltagerr": 1.86,
        "formula": "C12H24NO10",
        "id": "cpd20950",
        "inchikey": "HEPUIGACZYVUCD-LFIKJOHQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.18;1:17:13.70;1:19:14.74;1:20:14.25;1:21:12.25;1:22:12.76;1:23:15.41",
        "pkb": "1:14:8.13;1:15:-3.63;1:17:-3.51;1:19:-3.65;1:20:-3.65;1:21:-3.65;1:22:-3.65;1:23:-3.65",
        "smiles": "[NH3+][C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-[2-(L-Cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-D-myo-inosityl-2-(L-cysteinyl)amido-2-deoxy-alpha-D-glucopyranoside; 1-O-[2-(L-Cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol; 3-O-(2-L-cysteinamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol; Cys-GlcN-Ins; Desacetylmycothiol; deacetylmycothiol; desacetylmycothiol",
            "KEGG: C19703",
            "MetaCyc: CPD1G-120"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -105.14,
        "deltagerr": 2.04,
        "formula": "C15H29N2O11S",
        "id": "cpd20951",
        "inchikey": "ZGXSCMBZZVXWGF-BSEFFJTHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "1-O-[2-(L-Cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.49;1:19:14.56;1:20:13.72;1:21:11.89;1:22:13.04;1:23:15.37;1:29:9.98",
        "pkb": "1:19:-3.65;1:20:-3.65;1:21:-3.65;1:22:-3.65;1:23:-3.65;1:26:8.07",
        "smiles": "[NH3+][C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinoflagellate luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinoflagellate luciferin; dinoflagellate luciferin; reduced dinoflagellate luciferin",
            "KEGG: C19704",
            "MetaCyc: CPD-13067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.04,
        "deltagerr": 4.73,
        "formula": "C33H41N4O6",
        "id": "cpd20952",
        "inchikey": "VNJJVDXDLGZLDX-IYCYZSCJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "Dinoflagellate luciferin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.81;1:11:15.87;1:16:14.06;1:38:12.89;1:41:2.97;1:42:3.88",
        "pkb": "1:19:7.28;1:34:-0.36",
        "smiles": "C=CC1=C(C)C(=O)NC1Cc1[nH]c(CC2=C(C)C3C(=O)C/C(=C4\\[NH2+][C@H](C(=O)[O-])[C@@H](C)[C@@H]4CCC(=O)[O-])C3N2)c(CC)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized dinoflagellate luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized dinoflagellate luciferin; dinoflagellate oxyluciferin; oxidized dinoflagellate luciferin; oxy-dinoflagellate luciferin",
            "KEGG: C19705",
            "MetaCyc: CPD-13068"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -102.41,
        "deltagerr": 4.79,
        "formula": "C33H39N4O7",
        "id": "cpd20953",
        "inchikey": "GORDXABLQHXDFN-CHIAUFKRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.0,
        "name": "Oxidized dinoflagellate luciferin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.51;1:9:18.18;1:11:15.96;1:16:14.09;1:41:3.48;1:42:4.15",
        "pkb": "1:34:-0.36",
        "smiles": "C=CC1=C(C)C(=O)NC1Cc1[nH]c(CC2=C(C)C3C(=O)C(=O)/C(=C4\\N[C@H](C(=O)[O-])[C@@H](C)[C@@H]4CCC(=O)[O-])C3[NH2+]2)c(CC)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-3-Hydroxy-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-3-Hydroxy-L-proline; cis-3-Hydroxyproline",
            "KEGG: C19706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.21,
        "deltagerr": 2.06,
        "formula": "C5H9NO3",
        "id": "cpd20954",
        "inchikey": "BJBUEDPLEOHJGE-DMTCNVIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "cis-3-Hydroxy-L-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.61;1:9:14.59",
        "pkb": "1:5:10.62;1:9:-3.10",
        "smiles": "O=C([O-])[C@H]1[NH2+]CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Columbianetin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Columbianetin; (S)-Columbianetin",
            "KEGG: C19707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.77,
        "deltagerr": 2.87,
        "formula": "C14H14O4",
        "id": "cpd20955",
        "inchikey": "YRAQEMCYCSSHJG-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "(+)-Columbianetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.30",
        "pkb": "1:9:-6.96;1:12:-4.88;1:18:-3.11",
        "smiles": "CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Epiaristolochene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-5-Epiaristolochene; (+)-5-epi-Aristolochene; (+)-5-epi-aristolochene; 5-Epiaristolochene; 5-epi-Aristolochene; 5-epiaristolochene",
            "CornCyc: CPD-4664",
            "KEGG: C19708",
            "MetaCyc: CPD-4664",
            "PlantCyc: CPD-4664",
            "RiceCyc: CPD-4664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.15,
        "deltagerr": 3.59,
        "formula": "C15H24",
        "id": "cpd20956",
        "inchikey": "YONHOSLUBQJXPR-UMVBOHGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "5-Epiaristolochene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[L-Asp(4-L-Arg)]n",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanophycin; [L-Asp(4-L-Arg)]n",
            "KEGG: C19709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19N5O5",
        "id": "cpd20957",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[L-Asp(4-L-Arg)]n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[L-Asp(4-L-Arg)]n-L-Asp",
        "abstract_compound": null,
        "aliases": [
            "Name: [L-Asp(4-L-Arg)]n-L-Asp",
            "KEGG: C19710"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H23N6O8",
        "id": "cpd20958",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[L-Asp(4-L-Arg)]n-L-Asp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Solavetivol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-ol; Solavetivol; solavetivol",
            "KEGG: C19711",
            "MetaCyc: CPD-12884",
            "PlantCyc: CPD-12884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.63,
        "deltagerr": 3.34,
        "formula": "C15H24O",
        "id": "cpd20959",
        "inchikey": "QRPWLSKPROEDAH-QKGHYUKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Solavetivol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.83",
        "pkb": "1:16:-1.56",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(O)C[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Hydroxyamino)-3-phenylpropanoate; N-Hydroxy-L-phenylalanine; N-hydroxy-L-phenylalanine",
            "AraCyc: CPD-13029",
            "KEGG: C19712",
            "MetaCyc: CPD-13029",
            "PlantCyc: CPD-13029"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.8,
        "deltagerr": 0.96,
        "formula": "C9H10NO3",
        "id": "cpd20960",
        "inchikey": "VTPJSQTVPKSYCB-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "N-Hydroxy-L-phenylalanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:4.40;1:13:15.71",
        "pkb": "1:12:2.59;1:13:-2.52",
        "smiles": "O=C([O-])[C@H](Cc1ccccc1)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[L-Asp(4-L-Arg)]n+1",
        "abstract_compound": null,
        "aliases": [
            "Name: [L-Asp(4-L-Arg)]n+1",
            "KEGG: C19713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H36N10O9",
        "id": "cpd20961",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[L-Asp(4-L-Arg)]n+1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-Phenylacetaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-Phenylacetaldehyde oxime; (E)-Phenylacetaldoxime",
            "KEGG: C19714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.62,
        "deltagerr": 3.27,
        "formula": "C8H9NO",
        "id": "cpd20962",
        "inchikey": "CXISHLWVCSLKOJ-VQHVLOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "(E)-Phenylacetaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:10.42",
        "pkb": "1:9:2.97",
        "smiles": "O/N=C/Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dihydroxy-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dihydroxy-L-phenylalanine; N,N-dihydroxy-L-phenylalanine",
            "AraCyc: CPD-13030",
            "KEGG: C19715",
            "MetaCyc: CPD-13030",
            "PlantCyc: CPD-13030"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.4,
        "deltagerr": 1.42,
        "formula": "C9H10NO4",
        "id": "cpd20963",
        "inchikey": "IDBRDXGJPFCEFF-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "N,N-Dihydroxy-L-phenylalanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:3.96;1:13:15.07",
        "pkb": "1:12:-0.54;1:13:-2.67;1:14:-2.67",
        "smiles": "O=C([O-])[C@H](Cc1ccccc1)N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-L-tryptophan; N-hydroxy-L-tryptophan; N2-hydroxy-L-tryptophan",
            "AraCyc: CPD-13026",
            "CornCyc: CPD-13026",
            "KEGG: C19716",
            "MaizeCyc: CPD-13026",
            "MetaCyc: CPD-13026"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.75,
        "deltagerr": 1.65,
        "formula": "C11H11N2O3",
        "id": "cpd20964",
        "inchikey": "PNBGTYVVHKDDFM-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "N-Hydroxy-L-tryptophan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.31;1:14:4.49;1:16:15.58",
        "pkb": "1:12:2.76;1:16:-2.52",
        "smiles": "O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-Dihydroxy-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dihydroxy-L-tryptophan; N,N-dihydroxy-L-tryptophan; N2,N2-dihydroxy-L-tryptophan",
            "AraCyc: CPD-13027",
            "CornCyc: CPD-13027",
            "KEGG: C19717",
            "MaizeCyc: CPD-13027",
            "MetaCyc: CPD-13027"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 1.95,
        "formula": "C11H11N2O4",
        "id": "cpd20965",
        "inchikey": "FKJQZUQEYSGYFZ-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "N,N-Dihydroxy-L-tryptophan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.20;1:14:4.09;1:16:15.04",
        "pkb": "1:12:-0.32;1:16:-2.67;1:17:-2.67",
        "smiles": "O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Alanyl-D-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Alanyl-D-serine; D-alanyl-D-serine",
            "KEGG: C19719",
            "MetaCyc: CPD-12249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.8,
        "deltagerr": 0.65,
        "formula": "C6H12N2O4",
        "id": "cpd20966",
        "inchikey": "IPWKGIFRRBGCJO-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "D-Alanyl-D-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.48;1:4:12.72;1:11:15.11",
        "pkb": "1:8:8.39;1:9:-4.58;1:11:-2.86",
        "smiles": "C[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-D-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-D-lysine",
            "KEGG: C19720"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -471.89,
        "deltagerr": 2.46,
        "formula": "C34H52N7O24P2",
        "id": "cpd20967",
        "inchikey": "WXBLSQNZKMJACT-PIRUYWTCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1007.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-D-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:1.72;1:25:2.81;1:27:12.05;1:36:13.65;1:49:3.30;1:51:9.58;1:63:3.82",
        "pkb": "1:67:10.32",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxypyrrole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxypyrrole-2-carboxylate; 5-hydroxpyrrole-2-carboxylic acid; 5-hydroxypyrrole-2-carboxylate",
            "KEGG: C19721",
            "MetaCyc: CPD-13148"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.82,
        "deltagerr": 0.81,
        "formula": "C5H4NO3",
        "id": "cpd20968",
        "inchikey": "QAJSFWNJRLTBCG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "5-Hydroxypyrrole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.65;1:9:9.28",
        "pkb": "1:9:-8.64",
        "smiles": "O=C([O-])c1ccc(O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[tRNA(Ile2)]-cytidine34",
        "abstract_compound": null,
        "aliases": [
            "Name: [tRNA(Ile2)]-cytidine34",
            "KEGG: C19722"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26N3O20P3R2",
        "id": "cpd20969",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[tRNA(Ile2)]-cytidine34",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[tRNA(Ile2)]-lysidine34",
        "abstract_compound": null,
        "aliases": [
            "Name: [tRNA(Ile2)]-lysidine34",
            "KEGG: C19723"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H39N5O21P3R2",
        "id": "cpd20970",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[tRNA(Ile2)]-lysidine34",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cobyrinate c-monamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobyrinate c-monamide; Cobyrinic acid c-monoamide",
            "KEGG: C19724"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H57CoN5O13",
        "id": "cpd20971",
        "inchikey": "NJNUXMOGJWUPPV-OKJGWHJPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 938.0,
        "name": "Cobyrinate c-monamide",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.46;1:23:4.18;1:43:3.24;1:49:3.92;1:54:3.63;1:57:4.85",
        "pkb": "1:13:8.74;1:39:7.69",
        "smiles": "C/C1=C2/[NH+]=C(/C=C3\\[NH+]=C(/C(C)=C4/[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@](C)([C@@H]5[NH+]=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])N4[Co+])[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate; UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid; UDP-alpha-D-GlcNAc3NAcA",
            "BrachyCyc: CPD-10313",
            "KEGG: C19725",
            "MetaCyc: CPD-10313"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -540.19,
        "deltagerr": 1.67,
        "formula": "C19H25N4O18P2",
        "id": "cpd20972",
        "inchikey": "GZLIMKLKXDFTJR-LTMKHLKMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.84;1:10:9.70;1:14:14.08;1:20:2.98;1:24:1.73;1:34:3.65;1:36:12.23",
        "pkb": "1:9:-3.79;1:14:-3.66",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15beta-Hydroxyprogesterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-beta-hydroxyprogesterone; 15-hydroxy-pregn-4-ene-3,20-dione; 15beta-Hydroxypregn-4-ene-3,20-dione; 15beta-Hydroxyprogesterone",
            "KEGG: C19726",
            "MetaCyc: CPD-12197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.38,
        "deltagerr": 6.82,
        "formula": "C21H30O3",
        "id": "cpd20973",
        "inchikey": "LEWIUXKKQXGQRR-CGCHULSDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "15beta-Hydroxyprogesterone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.48;1:22:19.47;1:24:14.90",
        "pkb": "1:21:-4.82;1:23:-7.36;1:24:-2.84",
        "smiles": "CC(=O)[C@H]1CC(O)C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxypseudobaptigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-hydroxy-pseudobaptigenin; 5,7-Dihydroxy-3',4'-methylenedioxyisoflavone; 5-Hydroxypseudobaptigenin",
            "KEGG: C19727",
            "MetaCyc: CPD-12508"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.2,
        "deltagerr": 4.03,
        "formula": "C16H9O6",
        "id": "cpd20974",
        "inchikey": "BWIIKTOZYRGJBS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "5-Hydroxypseudobaptigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:6.55;1:22:8.15",
        "pkb": "1:10:-8.36;1:11:-5.82;1:13:-4.65;1:16:-5.27;1:21:-7.69;1:22:-6.38",
        "smiles": "O=c1c(-c2cc(O)c3c(c2)OCO3)coc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-8'-Apo-beta-carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 8'-Apo-beta-carotenal; 8'-apo-beta-carotenal; all-trans-8'-Apo-beta-carotenal; all-trans-8'-apo-beta-carotenal; beta-apo-8'-carotenal",
            "AraCyc: CPD-7206",
            "KEGG: C19728",
            "MetaCyc: CPD-7206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 550.6,
        "deltagerr": 3.86,
        "formula": "C30H40O",
        "id": "cpd20975",
        "inchikey": "DFMMVLFMMAQXHZ-DOKBYWHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "all-trans-8'-Apo-beta-carotenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:29:-4.17",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E)-2,6-Dimethylocta-2,4,6-trienedial",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E)-2,6-Dimethylocta-2,4,6-trienedial; (2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial",
            "KEGG: C19729",
            "MetaCyc: CPD-12762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.99,
        "deltagerr": 1.33,
        "formula": "C10H12O2",
        "id": "cpd20976",
        "inchikey": "PPJGVKZRXCHMCC-LNFQZQFXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "(2E,4E,6E)-2,6-Dimethylocta-2,4,6-trienedial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-3.81;1:10:-4.60",
        "smiles": "C/C(C=O)=C\\C=C\\C(C)=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crocetin dialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-septene-1,16-dial; 8',8-diapocarotene-8',8-dial; Crocetin dialdehyde; crocetin dialdehyde",
            "AraCyc: CPD-8660",
            "CornCyc: CPD-8660",
            "KEGG: C19730",
            "MetaCyc: CPD-21154; CPD-8660",
            "PlantCyc: CPD-8660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 329.68,
        "deltagerr": 2.84,
        "formula": "C20H24O2",
        "id": "cpd20977",
        "inchikey": "YHCIKUXPWFLCFN-QHUUTLAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "Crocetin dialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-3.87;1:22:-4.47",
        "smiles": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-Hydroxycyclocitral",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Hydroxycyclocitral; (3S)-3-hydroxycyclocitral; (3S)-hydroxy-beta-cyclocitral; 3beta-hydroxy-beta-cyclocitral",
            "AraCyc: CPD-8661",
            "CornCyc: CPD-8661",
            "KEGG: C19731",
            "MetaCyc: CPD-8661",
            "PlantCyc: CPD-8661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.73,
        "deltagerr": 1.72,
        "formula": "C10H16O2",
        "id": "cpd20978",
        "inchikey": "SWPMTVXRLXPNDP-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(3S)-3-Hydroxycyclocitral",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.91",
        "pkb": "1:1:-4.66;1:10:-1.09",
        "smiles": "CC1=C(C=O)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-Hydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-Hydroxy-beta-amyrin; 24-hydroxy-beta-amyrin; Olean-12-ene-3beta,24-diol; olean-12-ene-3beta,24-diol",
            "KEGG: C19732",
            "MetaCyc: CPD-7608",
            "PlantCyc: CPD-7608",
            "SoyCyc: CPD-7608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.55,
        "deltagerr": 12.68,
        "formula": "C30H50O2",
        "id": "cpd20979",
        "inchikey": "NTWLPZMPTFQYQI-PXOHOISBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "24-Hydroxy-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.49;1:32:15.27",
        "pkb": "1:31:-2.96;1:32:-2.79",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sophoradiol",
        "abstract_compound": null,
        "aliases": [
            "Name: Olean-12-ene-3beta,22beta-diol; Sophoradiol; sophoradiol",
            "KEGG: C19733",
            "MetaCyc: CPD-7609",
            "PlantCyc: CPD-7609",
            "SoyCyc: CPD-7609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.16,
        "deltagerr": 12.64,
        "formula": "C30H50O2",
        "id": "cpd20980",
        "inchikey": "ZEGUWBQDYDXBNS-CVPOBCMLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "Sophoradiol",
        "notes": [
            "GC"
        ],
        "pka": "1:32:19.49",
        "pkb": "1:29:-0.26;1:32:-0.97",
        "smiles": "CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-alpha-Gurjunene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Gurjunene; (-)-alpha-gurjunene",
            "KEGG: C19734",
            "MetaCyc: CPD-12891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.41,
        "deltagerr": 3.31,
        "formula": "C15H24",
        "id": "cpd20981",
        "inchikey": "SPCXZDDGSGTVAW-XIDUGBJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-alpha-Gurjunene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2[C@H]3[C@@H](CC[C@@H](C)[C@H]2CC1)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-endo-alpha-Bergamotene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-endo-alpha-Bergamotene; (-)-endo-alpha-bergamotene; (?)-cis-alpha-bergamotene",
            "KEGG: C19735",
            "MetaCyc: CPD-8849",
            "PlantCyc: CPD-8849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd20982",
        "inchikey": "YMBFCQPIMVLNIU-KKUMJFAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-endo-alpha-Bergamotene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-alpha-Santalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-Santalene; (+)-alpha-santalene",
            "KEGG: C19736",
            "MetaCyc: CPD-11377",
            "PlantCyc: CPD-11377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd20983",
        "inchikey": "KWFJIXPIFLVMPM-HTXFPXQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-alpha-Santalene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@]1(C)[C@@H]2CC3[C@@H](C2)C31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-endo-beta-Bergamotene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-beta-bergamotene; (+)-endo-beta-Bergamotene; (+)-endo-beta-bergamotene",
            "KEGG: C19737",
            "MetaCyc: CPD-11287",
            "PlantCyc: CPD-11287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd20984",
        "inchikey": "DGZBGCMPRYFWFF-KKUMJFAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-endo-beta-Bergamotene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@H]2C[C@@H]1[C@@]2(C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-gamma-Cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-gamma-Cadinene; tau-muurolene",
            "KEGG: C19738",
            "MetaCyc: CPD-13862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.7,
        "deltagerr": 3.04,
        "formula": "C15H24",
        "id": "cpd20985",
        "inchikey": "WRHGORWNJGOVQY-RBSFLKMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-gamma-Cadinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-O-Methyltricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-O-Methyltricetin; 3'-O-methyltricetin; Selagin; Tricetin 3'-methyl ether; selgin",
            "KEGG: C19739",
            "MetaCyc: CPD-12571",
            "PlantCyc: CPD-12571"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -163.65,
        "deltagerr": 2.84,
        "formula": "C16H11O7",
        "id": "cpd20986",
        "inchikey": "UGPOBASOHYMNAK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "3'-O-Methyltricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.13;1:14:6.58;1:21:12.44;1:23:9.11",
        "pkb": "1:10:-5.51;1:12:-8.09;1:13:-6.37;1:14:-7.68;1:20:-4.78;1:21:-5.85;1:23:-6.08",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-alpha-Barbatene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-Barbatene; (+)-alpha-barbatene",
            "AraCyc: CPD-8235",
            "KEGG: C19740",
            "MaizeCyc: CPD-8235",
            "MetaCyc: CPD-8235",
            "RiceCyc: CPD-8235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd20987",
        "inchikey": "RMKQBFUAKZOVPQ-APIJFGDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-alpha-Barbatene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@]2(C)C[C@H]1[C@]1(C)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Cubenene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Cubenene; (+)-cubenene",
            "KEGG: C19741",
            "MetaCyc: CPD-12880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.3,
        "deltagerr": 1.89,
        "formula": "C15H24",
        "id": "cpd20988",
        "inchikey": "JUQGWBAOQUBVFP-GZBFAFLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-Cubenene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@H]2C(=CC1)[C@@H](C)CC[C@@H]2C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-delta-Selinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-delta-Selinene; (+)-delta-selinene; (4aR)-1,4a-dimethyl-7-(propan-2-yl)-2,3,4,4a,5,6-hexahydronaphthalene",
            "KEGG: C19742",
            "MetaCyc: CPD-8758",
            "PlantCyc: CPD-8758",
            "RiceCyc: CPD-8758",
            "SorghumCyc: CPD-8758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.91,
        "deltagerr": 3.64,
        "formula": "C15H24",
        "id": "cpd20989",
        "inchikey": "VEGYMPQCXPVQJY-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-delta-Selinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2C=C(C(C)C)CC[C@@]2(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Drimenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Drimenol; drimenol",
            "KEGG: C19743",
            "MetaCyc: CPD-12875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.88,
        "deltagerr": 3.38,
        "formula": "C15H26O",
        "id": "cpd20990",
        "inchikey": "HMWSKUKBAWWOJL-RMTCENKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Drimenol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:18.55",
        "pkb": "1:16:-1.25",
        "smiles": "CC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Epicubenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Epicubenol; (+)-epicubenol",
            "KEGG: C19744",
            "MetaCyc: CPD-12879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.75,
        "deltagerr": 3.38,
        "formula": "C15H26O",
        "id": "cpd20991",
        "inchikey": "COGPRPSWSKLKTF-GBJTYRQASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(+)-Epicubenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-0.21",
        "smiles": "CC1=C[C@@H]2[C@@H](C(C)C)CC[C@H](C)[C@]2(O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate; UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid; UDP-alpha-D-ManNAc3NAcA",
            "BrachyCyc: CPD-10314",
            "KEGG: C19745",
            "MetaCyc: CPD-10314"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -540.19,
        "deltagerr": 1.67,
        "formula": "C19H25N4O18P2",
        "id": "cpd20992",
        "inchikey": "GZLIMKLKXDFTJR-ZVWGYSLJSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.84;1:10:9.70;1:14:14.08;1:20:2.98;1:24:1.73;1:34:3.65;1:36:12.23",
        "pkb": "1:9:-3.79;1:14:-3.66",
        "smiles": "CC(=O)N[C@@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,6E)-Nerolidol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-(E)-nerolidol; (3R,6E)-Nerolidol; (3R,6E)-nerolidol; (E)-nerolidol",
            "AraCyc: CPD-8843",
            "CornCyc: CPD-8843",
            "KEGG: C19746",
            "MaizeCyc: CPD-8843",
            "MetaCyc: CPD-8843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 285.56,
        "deltagerr": 1.43,
        "formula": "C15H26O",
        "id": "cpd20993",
        "inchikey": "FQTLCLSUCSAZDY-GOFCXVBSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(3R,6E)-Nerolidol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.46",
        "pkb": "1:15:-1.29",
        "smiles": "C=C[C@](C)(O)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germacrene C",
        "abstract_compound": null,
        "aliases": [
            "Name: Germacrene C; germacrene C",
            "CornCyc: CPD-8745",
            "KEGG: C19747",
            "MetaCyc: CPD-8745",
            "PlantCyc: CPD-8745",
            "PoplarCyc: CPD-8745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd20994",
        "inchikey": "WYGLLWYGQRUNLF-VUSWODRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Germacrene C",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C/CC/C(C)=C/C=C(/C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-gamma-Bisabolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E) gamma-bisabolene; (E)-gamma-Bisabolene",
            "KEGG: C19748",
            "MetaCyc: CPD-8737",
            "PlantCyc: CPD-8737"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 283.25,
        "deltagerr": 2.02,
        "formula": "C15H24",
        "id": "cpd20995",
        "inchikey": "XBGUIVFBMBVUEG-PFONDFGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(E)-gamma-Bisabolene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C1/CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-alpha-Bisabolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-alpha-Bisabolene; (E)-alpha-bisabolene; bisabolane; trans-alpha-bisabolene",
            "KEGG: C19749",
            "MetaCyc: CPD-8738",
            "PlantCyc: CPD-8738",
            "RiceCyc: CPD-8738",
            "SorghumCyc: CPD-8738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 293.45,
        "deltagerr": 2.03,
        "formula": "C15H24",
        "id": "cpd20996",
        "inchikey": "YHBUQBJHSRGZNF-VGOFMYFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(E)-alpha-Bisabolene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CC/C=C(\\C)C1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dihydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Biphenyldiol; 3,5-Dihydroxybiphenyl; 3,5-dihydroxybiphenyl; 5-Phenylresorcinol",
            "KEGG: C19750",
            "MetaCyc: CPD-8991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.48,
        "deltagerr": 1.3,
        "formula": "C12H10O2",
        "id": "cpd20997",
        "inchikey": "UAVUNEWOYVVSEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "3,5-Dihydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.09;1:13:10.54",
        "pkb": "1:12:-5.68;1:13:-5.68",
        "smiles": "Oc1cc(O)cc(-c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-beta-Macrocarpene",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-beta-Macrocarpene; (S)-beta-macrocarpene",
            "CornCyc: CPD-12759",
            "KEGG: C19752",
            "MetaCyc: CPD-12759",
            "PlantCyc: CPD-12759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 265.99,
        "deltagerr": 3.03,
        "formula": "C15H24",
        "id": "cpd20998",
        "inchikey": "BKRLNEMLMVJATK-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(S)-beta-Macrocarpene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H](C2=CCCC(C)(C)C2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Muurola-3,5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-Muurola-3,5-diene; cis-muurola-3,5-diene",
            "KEGG: C19753",
            "MetaCyc: CPD-10707",
            "PlantCyc: CPD-10707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.48,
        "deltagerr": 1.94,
        "formula": "C15H24",
        "id": "cpd20999",
        "inchikey": "JOCWPECWTZZSSX-MCIONIFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "cis-Muurola-3,5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]2C(=C1)[C@@H](C(C)C)CC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Muurola-4(14),5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-Muurola-4(14),5-diene; cis-muurola-4(14),5-diene",
            "KEGG: C19754",
            "MetaCyc: CPD-10708",
            "PlantCyc: CPD-10708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.12,
        "deltagerr": 2.89,
        "formula": "C15H24",
        "id": "cpd21000",
        "inchikey": "RNDFUOKDULDZPR-MCIONIFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "cis-Muurola-4(14),5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C=C2[C@@H](CC1)[C@H](C)CC[C@@H]2C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Patchoulol",
        "abstract_compound": null,
        "aliases": [
            "Name: Patchoulol",
            "KEGG: C19755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd21001",
        "inchikey": "GGHMUJBZYLPWFD-HUNCPNHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Patchoulol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:0.29",
        "smiles": "C[C@H]1CC[C@]2(O)C3(C)CC[C@H](C[C@@H]13)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Presilphiperfolan-8beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: PSP; Presilphiperfolan-8beta-ol; presilphiperfolan-8beta-ol; probotyrane",
            "KEGG: C19756",
            "MetaCyc: CPD-11441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd21002",
        "inchikey": "ZCRYDCBITZERMT-FUQNVFFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Presilphiperfolan-8beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:0.38",
        "smiles": "C[C@@H]1CC[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-3-Hexen-1-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-Hex-3-en-1-yl acetate; (3Z)-hex-3-en-1-yl acetate; (Z)-3-Hexen-1-ol acetate; cis-3-Hexenyl acetate",
            "AraCyc: CPD-12846",
            "CornCyc: CPD-12846",
            "KEGG: C19757",
            "MaizeCyc: CPD-12846",
            "MetaCyc: CPD-12846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.48,
        "deltagerr": 0.7,
        "formula": "C8H14O2",
        "id": "cpd21003",
        "inchikey": "NPFVOOAXDOBMCE-PLNGDYQASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "(Z)-3-Hexen-1-ol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-6.99",
        "smiles": "CC/C=C\\CCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactosyl-(1->4)-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactosyl-(1->4)-L-rhamnose; beta-D-galactosyl-(1->4)-L-rhamnose",
            "BrachyCyc: CPD-11607",
            "KEGG: C19758",
            "MetaCyc: CPD-11607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -340.53,
        "deltagerr": 2.98,
        "formula": "C12H22O10",
        "id": "cpd21004",
        "inchikey": "VFLUXFSSKVKHEL-RVUNXJISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "beta-D-Galactosyl-(1->4)-L-rhamnose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.33;1:7:14.10;1:10:12.18;1:17:11.26;1:18:15.10;1:21:14.59;1:22:12.81",
        "pkb": "1:4:-3.68;1:7:-3.94;1:8:-4.37;1:10:-4.39;1:17:-3.65;1:18:-2.98;1:21:-3.68;1:22:-3.95",
        "smiles": "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9,9'-tricis-Neurosporene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9,9'-cis-neurosporene; 7,9,9'-tri-cis-Neurosporene; 7,9,9'-tri-cis-neurosporene; 7,9,9'-tricis-Neurosporene; 7,9,9'-tricis-neurosporene; proneurosporene",
            "AraCyc: CPD-7524",
            "CornCyc: CPD-7524",
            "KEGG: C19759",
            "MaizeCyc: CPD-7524",
            "MetaCyc: CPD-7524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 841.59,
        "deltagerr": 5.26,
        "formula": "C40H58",
        "id": "cpd21005",
        "inchikey": "ATCICVFRSJQYDV-IFJQPPEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "7,9,9'-tricis-Neurosporene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z)-Farnesyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate; (2Z,6Z)-Farnesyl diphosphate; (2Z,6Z)-farnesyl diphosphate; (2Z,6Z)-farnesyl pyrophosphate; (Z,Z) FPP; (Z,Z)-farensyl pyrophosphate; 2-cis,6-cis-farnesyl diphosphate; 2Z, 6Z farnesyl pyrophosphate; Z,Z FPP; Z,Z farensyl pyrophosphate; omega,Z,Z farensyl diphosphate",
            "AraCyc: CPD-11293",
            "CornCyc: CPD-11293",
            "KEGG: C19760",
            "MetaCyc: CPD-11293",
            "PlantCyc: CPD-11293"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -133.77,
        "deltagerr": 1.77,
        "formula": "C15H26O7P2",
        "id": "cpd21006",
        "inchikey": "VWFJDQUYCIWHTN-FBXUGWQNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "(2Z,6Z)-Farnesyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:1.77;1:21:7.42;1:24:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate",
            "KEGG: C19761"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -355.33,
        "deltagerr": 1.88,
        "formula": "C14H24NO14P",
        "id": "cpd21007",
        "inchikey": "CHTTVMDQGBOCME-DNSWDBFXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.16;1:4:6.19;1:10:12.53;1:12:14.90;1:14:13.84;1:15:13.34;1:21:12.01;1:27:12.94",
        "pkb": "1:10:-3.67;1:12:-3.67;1:14:-3.65;1:15:-3.65;1:27:-3.63",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside",
            "KEGG: C19762"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H27O17",
        "id": "cpd21008",
        "inchikey": "QLKOQFLYESIQLL-ZJNQYPEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.14;1:18:6.39;1:19:7.46;1:36:19.49;1:39:13.32;1:41:12.38;1:42:11.54;1:43:3.00",
        "pkb": "1:17:-6.39;1:18:-5.97;1:19:-5.87;1:39:-3.73;1:41:-3.95;1:42:-6.34",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasapogenol B 3-O-D-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Soyasapogenol B 3-O-D-glucuronide; Soyasapogenol B 3-O-beta-D-glucuronide",
            "KEGG: C19763"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -280.09,
        "deltagerr": 12.77,
        "formula": "C36H57O9",
        "id": "cpd21009",
        "inchikey": "NARQRJFIZNOSJV-JIHAXZPOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "Soyasapogenol B 3-O-D-glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.81;1:7:12.23;1:8:13.27;1:9:14.58;1:11:3.52;1:45:15.22",
        "pkb": "1:7:-3.95;1:8:-3.73;1:9:-3.69;1:41:-0.40;1:44:-4.36;1:45:-2.79",
        "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,15,9'-tricis-zeta-Carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,15,9'-cis-zeta-carotene; 9,15,9'-tri-cis-zeta-carotene; 9,15,9'-tricis-zeta-Carotene",
            "AraCyc: CPD-7535",
            "CornCyc: CPD-7535",
            "KEGG: C19764",
            "MaizeCyc: CPD-7535",
            "MetaCyc: CPD-7535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 842.58,
        "deltagerr": 5.09,
        "formula": "C40H60",
        "id": "cpd21010",
        "inchikey": "BIWLELKAFXRPDE-LMARSQGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "9,15,9'-tricis-zeta-Carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\C=C\\C(C)=C\\C=C/C=C(C)/C=C/C=C(/C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15,9'-dicis-Phytofluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 15,9'-di-cis-phytofluene; 15,9'-dicis-Phytofluene",
            "AraCyc: CPD-13171",
            "CornCyc: CPD-13171",
            "KEGG: C19765",
            "MetaCyc: CPD-13171",
            "PlantCyc: CPD-13171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 843.56,
        "deltagerr": 4.93,
        "formula": "C40H62",
        "id": "cpd21011",
        "inchikey": "OVSVTCFNLSGAMM-IQEMYQFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.0,
        "name": "15,9'-dicis-Phytofluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\C=C\\C(C)=C\\C=C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-Deoxy-5'-fluoroadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Deoxy-5'-fluoroadenosine; 5'-deoxy-5'-fluoroadenosine",
            "KEGG: C19766",
            "MetaCyc: CPD-5923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12FN5O3",
        "id": "cpd21012",
        "inchikey": "QPVLKMICBYRPSX-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "5'-Deoxy-5'-fluoroadenosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.45;1:16:18.54;1:18:13.97",
        "pkb": "1:6:-7.80;1:7:-5.01;1:9:-1.05;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.67",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-(3-Methylbut-2-enyl)-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(3-Methylbut-2-enyl)-L-tryptophan; 7-(3-methylbut-2-enyl)-L-tryptophan",
            "KEGG: C19767",
            "MetaCyc: CPD-12156"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.17,
        "deltagerr": 1.3,
        "formula": "C16H20N2O2",
        "id": "cpd21013",
        "inchikey": "OLFAGKNOXHVNHG-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "7-(3-Methylbut-2-enyl)-L-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.95;1:14:2.48",
        "pkb": "1:13:9.40",
        "smiles": "CC(C)=CCc1cccc2c(C[C@H]([NH3+])C(=O)[O-])c[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Deoxy-5-chloroadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-CIDA; 5'-chloro-5'-deoxyadenosine; 5'-deoxy-5'-chloroadenosine; 5-Deoxy-5-chloroadenosine",
            "KEGG: C19768",
            "MetaCyc: CPD-12676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.77,
        "deltagerr": 0.75,
        "formula": "C10H12ClN5O3",
        "id": "cpd21014",
        "inchikey": "IYSNPOMTKFZDHZ-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "5-Deoxy-5-chloroadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.47;1:16:18.54;1:18:14.00",
        "pkb": "1:6:-7.80;1:7:-5.00;1:9:-1.05;1:14:-3.85;1:15:3.94;1:16:-6.38;1:18:-3.65",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Anhydro-N-acetyl-beta-muramate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Anhydro-N-acetyl-beta-muramate; 1,6-anhMurNAc; 1,6-anhydro-N-acetyl-beta-muramate",
            "AraCyc: CPD0-882",
            "BrachyCyc: CPD0-882",
            "CornCyc: CPD0-882",
            "KEGG: C19769",
            "MetaCyc: CPD0-882"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16NO7",
        "id": "cpd21015",
        "inchikey": "ZFEGYUMHFZOYIY-YVNCZSHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "1,6-Anhydro-N-acetyl-beta-muramate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.22;1:16:3.56;1:19:13.16",
        "pkb": "1:1:-4.55;1:9:-4.00;1:10:-5.22;1:13:-1.57;1:19:-3.64",
        "smiles": "CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-muramate 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: MurNAc-6-P; N-Acetyl-beta-muramate 6-phosphate; N-acetyl-D-muramate 6-phosphate; N-acetyl-beta-muramate 6-phosphate",
            "EcoCyc: CPD0-881",
            "KEGG: C19770",
            "MetaCyc: CPD0-881"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -312.33,
        "deltagerr": 0.67,
        "formula": "C11H17NO11P",
        "id": "cpd21016",
        "inchikey": "NMEMTQKUEVNSPV-MKFCKLDKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "N-Acetyl-beta-muramate 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.57;1:8:12.93;1:11:11.63;1:19:3.54;1:22:1.22;1:23:6.36",
        "pkb": "1:8:-3.64;1:11:-4.23;1:17:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Glucopyranosyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Glucopyranosyl-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C19772"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 642.75,
        "deltagerr": 6.52,
        "formula": "C61H100O12P2",
        "id": "cpd21017",
        "inchikey": "WADQQVAMGZIDFQ-ZMDJJFASSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1088.0,
        "name": "alpha-D-Glucopyranosyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:37:14.42;1:38:13.20;1:39:12.21;1:40:15.03",
        "pkb": "1:31:-4.40;1:37:-3.68;1:38:-3.65;1:39:-3.96;1:40:-2.98",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose; 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose; alpha-1,3-D-mannobiose; alpha-D-mannopyranosyl-(1,3)-alpha-D-mannopyranose",
            "KEGG: C19773",
            "MetaCyc: CPD-12789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd21018",
        "inchikey": "QIGJYVCQYDKYDW-LBGGPIGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.65;1:8:15.20;1:10:14.30;1:11:12.17;1:17:12.77;1:19:14.73;1:22:11.25;1:23:13.20",
        "pkb": "1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-3.95;1:17:-3.66;1:19:-2.98;1:22:-4.39;1:23:-3.95",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-(6-O-alpha-D-Xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-(6-O-alpha-D-Xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose; 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose; alpha-D-xylosyl-1-phosphate-6-(alpha-D-mannopyranosyl-(1,3)-alpha-D-mannopyranose",
            "KEGG: C19774",
            "MetaCyc: CPD-12790"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -707.82,
        "deltagerr": 4.3,
        "formula": "C17H30O18P",
        "id": "cpd21019",
        "inchikey": "VKSIIEJIUCAGDU-INGYFCGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.0,
        "name": "3-O-(6-O-alpha-D-Xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.39;1:10:12.45;1:16:14.30;1:21:11.22;1:22:12.94;1:26:1.59;1:32:11.99;1:35:13.82",
        "pkb": "1:9:-3.68;1:10:-3.95;1:16:-3.66;1:21:-4.39;1:22:-3.95;1:32:-3.96;1:35:-3.67",
        "smiles": "O=P([O-])(OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fluoroacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Fluoroacetyl-CoA; Fluoroacetyl-coenzyme A; fluoroacetyl coenzyme-A; fluoroacetyl-CoA",
            "KEGG: C19775",
            "MetaCyc: CPD-12716"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H33FN7O17P3S",
        "id": "cpd21020",
        "inchikey": "MXORLDKQFQCTLP-GRFIIANRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 827.0,
        "name": "Fluoroacetyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Diacyl-sn-glycerol 3-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diacyl-sn-glycerol 3-diphosphate",
            "KEGG: C19776"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O11P2R2",
        "id": "cpd21021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1,2-Diacyl-sn-glycerol 3-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:3.21;1:18:1.77;1:19:7.42",
        "pkb": "1:12:-5.57;1:15:-4.96",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OP(=O)([O-])O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Homoserine lactone; L-homoserine lactone",
            "KEGG: C19777",
            "MetaCyc: CPD-15554"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 9.13,
        "deltagerr": 0.83,
        "formula": "C4H8NO2",
        "id": "cpd21022",
        "inchikey": "QJPWUUJVYOJNMH-VKHMYHEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "L-Homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.55;1:7:7.33",
        "smiles": "[NH3+][C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Piperazine-2-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-Piperazine-2-carboxamide; (R)-piperazine-2-carboxamide",
            "KEGG: C19778",
            "MetaCyc: CPD-11625"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.24,
        "deltagerr": 2.04,
        "formula": "C5H12N3O",
        "id": "cpd21023",
        "inchikey": "BRYCUMKDWMEGMK-SCSAIBSYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "(R)-Piperazine-2-carboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.27",
        "pkb": "1:3:3.96;1:6:8.53;1:9:-4.92",
        "smiles": "NC(=O)[C@H]1C[NH2+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Alaninamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Aminopropionamide; 3-aminopropionamide; beta-Alaninamide; beta-Alanine amide; beta-alaninamide; beta-alanine amide",
            "KEGG: C19779",
            "MetaCyc: CPD-8981"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 39.44,
        "deltagerr": 0.68,
        "formula": "C3H9N2O",
        "id": "cpd21024",
        "inchikey": "RSDOASZYYCOXIB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "beta-Alaninamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.75",
        "pkb": "1:1:9.12;1:6:-2.46",
        "smiles": "NC(=O)CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Piperazine-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Piperazinecarboxylate; (R)-Piperazine-2-carboxylic acid; (R)-piperazine-2-carboxylate; (R)-piperazine-2-carboxylic acid",
            "KEGG: C19780",
            "MetaCyc: CPD-11622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.19,
        "deltagerr": 1.98,
        "formula": "C5H10N2O2",
        "id": "cpd21025",
        "inchikey": "JSSXHAMIXJGYCS-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "(R)-Piperazine-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:1.31",
        "pkb": "1:3:9.48;1:6:5.20",
        "smiles": "O=C([O-])[C@H]1CNCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Prolinamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Pyrrolidine-2-carboxamide; (S)-pyrrolidine-2-carboxamide; L-Prolinamide; L-proline amide",
            "KEGG: C19781",
            "MetaCyc: CPD-11621"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.3,
        "deltagerr": 2.11,
        "formula": "C5H11N2O",
        "id": "cpd21026",
        "inchikey": "VLJNHYLEOZPXFW-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "L-Prolinamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.32",
        "pkb": "1:5:9.81;1:8:-3.87",
        "smiles": "NC(=O)[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Piperazine-2-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Piperazine-2-carboxamide; (S)-piperazine-2-carboxamide",
            "KEGG: C19782",
            "MetaCyc: CPD-11624"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.24,
        "deltagerr": 2.04,
        "formula": "C5H12N3O",
        "id": "cpd21027",
        "inchikey": "BRYCUMKDWMEGMK-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "(S)-Piperazine-2-carboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.27",
        "pkb": "1:3:3.96;1:6:8.53;1:9:-4.92",
        "smiles": "NC(=O)[C@@H]1C[NH2+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Piperazine-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Piperazinecarboxylate; (S)-Piperazine-2-carboxylic acid; (S)-piperazine-2-carboxylate; (S)-piperazine-2-carboxylic acid",
            "KEGG: C19783",
            "MetaCyc: CPD-11623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.19,
        "deltagerr": 1.98,
        "formula": "C5H10N2O2",
        "id": "cpd21028",
        "inchikey": "JSSXHAMIXJGYCS-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "(S)-Piperazine-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:1.31",
        "pkb": "1:3:9.48;1:6:5.20",
        "smiles": "O=C([O-])[C@@H]1CNCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol; 1-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol; 1-D-myo-inosityl-2-acetamido-2-deoxy-alpha-D-glucopyranoside; 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol; GlcNAc-Ins",
            "KEGG: C19784",
            "MetaCyc: CPD1G-1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -145.87,
        "deltagerr": 1.87,
        "formula": "C14H25NO11",
        "id": "cpd21029",
        "inchikey": "MRKTUVZZZRUSQR-JPUVNKLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.92;1:15:12.42;1:17:15.41;1:19:14.25;1:20:14.73;1:21:13.21;1:22:12.82;1:23:13.71",
        "pkb": "1:15:-3.63;1:17:-3.52;1:19:-3.65;1:20:-3.65;1:21:-3.65;1:22:-3.65;1:23:-3.65",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Streptothricin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Racemomycin A; Streptothricin F; racemomycin A; streptothricin F; streptothricin VI; yazumycin A",
            "KEGG: C19785",
            "MetaCyc: CPD-9011"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -220.42,
        "deltagerr": 4.94,
        "formula": "C19H37N8O8",
        "id": "cpd21030",
        "inchikey": "NRAUADCLPJTGSF-VOEMPMTGSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "Streptothricin F",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.72;1:9:13.39;1:25:12.21;1:32:14.22",
        "pkb": "1:9:-3.52;1:22:10.27;1:24:9.41;1:32:-3.18;1:35:8.71",
        "smiles": "NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)CC([NH3+])CCC[NH3+])[C@H]([NH+]=C2NC3C(=O)NCC(O)C3N2)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "streptothricin F acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Streptothricin F acid; racenomycin-A-acid; streptothricin F acid",
            "KEGG: C19786",
            "MetaCyc: CPD-12719"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -268.39,
        "deltagerr": 4.55,
        "formula": "C19H39N8O9",
        "id": "cpd21031",
        "inchikey": "AJUBASUIRHJEOK-CIIIZEHESA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "streptothricin F acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.60;1:9:13.43;1:25:2.67;1:28:19.04",
        "pkb": "1:9:-3.52;1:22:10.34;1:24:9.19;1:34:9.69;1:36:8.51",
        "smiles": "NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)CC([NH3+])CCC[NH3+])[C@H]([NH+]=C2NC(C(=O)[O-])C(C(O)C[NH3+])N2)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-S-Methyl-5'-thioinosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-Deoxy-5'-methylthioinosine; 5'-S-Methyl-5'-thioinosine; S-Methyl-5'-thioinosine; S-methyl-5'-methylthioinosine; S-methyl-5'-thioinosine",
            "KEGG: C19787",
            "MetaCyc: 5-METHYLTHIOINOSINE",
            "PlantCyc: 5-METHYLTHIOINOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.65,
        "deltagerr": 1.2,
        "formula": "C11H14N4O4S",
        "id": "cpd21032",
        "inchikey": "GXYLOXCSJFJFKA-IOSLPCCCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "5'-S-Methyl-5'-thioinosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.47;1:7:14.01;1:15:8.93",
        "pkb": "1:2:-4.45;1:6:-3.85;1:7:-3.65;1:11:0.58;1:13:-5.25",
        "smiles": "CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Nitroanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-nitrobenzoate; 5-Nitroanthranilate; 5-nitroanthranilate; 5-nitrroanthranilic acid",
            "KEGG: C19788",
            "MetaCyc: CPD-12695"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N2O4",
        "id": "cpd21033",
        "inchikey": "RUCHWTKMOWXHLU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "5-Nitroanthranilate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.13;1:10:4.08",
        "pkb": "1:7:0.14",
        "smiles": "Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Nitrosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-5-nitrobenzoate; 5-Nitrosalicylate; 5-nitrosalicylate; 5-nitrosalicylic acid",
            "KEGG: C19789",
            "MetaCyc: CPD-12696"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO5",
        "id": "cpd21034",
        "inchikey": "PPDRLQLKHRZIJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "5-Nitrosalicylate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.64;1:10:2.17",
        "pkb": "1:7:-7.47",
        "smiles": "O=C([O-])c1cc([N+](=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced flavin",
        "abstract_compound": null,
        "aliases": [
            "Name: Red-NADPH-Hemoprotein-Reductases; Reduced flavin",
            "KEGG: C19790",
            "MetaCyc: Red-NADPH-Hemoprotein-Reductases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11N4O2R",
        "id": "cpd21035",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced flavin",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.99;1:8:8.27",
        "pkb": "1:3:-6.71;1:5:-1.64",
        "smiles": "*N1c2cc(C)c(C)cc2Nc2c1[nH]c(=O)[nH]c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-(alpha-D-Glucopyranosyloxy)-3-(phosphonooxy)propanoate; (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoate; 2-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate; 2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate; 2-O-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate; glucosyl-3-phsophoglycerate",
            "KEGG: C19791",
            "MetaCyc: CPD-9189"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -385.26,
        "deltagerr": 0.43,
        "formula": "C9H14O12P",
        "id": "cpd21036",
        "inchikey": "RJDBNSZFZDWPFL-CECBSOHTSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.20;1:8:15.03;1:10:14.42;1:11:12.21;1:14:1.04;1:15:6.13;1:21:3.40",
        "pkb": "1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-3.95",
        "smiles": "O=C([O-])[C@@H](COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-(alpha-D-Glucopyranosyl)-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-(alpha-D-Glucopyranosyloxy)-3-hydroxypropanoate; (R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoate; 2-(alpha-D-glucopyranosyl)-D-glycerate; 2-O-(alpha-D-Glucopyranosyl)-D-glycerate; 2-O-(alpha-D-glucopyranosyl)-D-glycerate",
            "KEGG: C19792",
            "MetaCyc: CPD-9190"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -317.88,
        "deltagerr": 1.62,
        "formula": "C9H15O9",
        "id": "cpd21037",
        "inchikey": "DDXCFDOPXBPUJC-VFGZTOMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "2-O-(alpha-D-Glucopyranosyl)-D-glycerate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.19;1:10:14.25;1:11:12.21;1:12:15.20;1:14:14.72;1:17:3.35",
        "pkb": "1:3:-4.39;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-3.95;1:12:-3.05",
        "smiles": "O=C([O-])C(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-[2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-[2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate",
            "KEGG: C19793"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -446.8,
        "deltagerr": 0.72,
        "formula": "C15H24O17P",
        "id": "cpd21038",
        "inchikey": "JGKAZLJSKYSZED-MQZSKFSESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "2-O-[2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.74;1:11:12.14;1:17:14.34;1:21:12.82;1:25:1.03;1:26:6.11;1:32:3.26",
        "pkb": "1:10:-3.68;1:11:-3.95;1:17:-3.65;1:21:-3.69",
        "smiles": "O=C([O-])[C@@H](COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1L-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1L-myo-inositol; CDP-inositol",
            "KEGG: C19794",
            "MetaCyc: CPD-12855"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -494.35,
        "deltagerr": 2.17,
        "formula": "C15H23N3O16P2",
        "id": "cpd21039",
        "inchikey": "FWZKVMBRYZSGFS-WRUQXNMMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "CDP-1L-myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.18;1:10:14.47;1:12:12.27;1:14:13.27;1:22:12.78;1:24:13.91;1:27:1.80",
        "pkb": "1:10:-3.67;1:12:-3.67;1:14:-3.65;1:22:-3.79;1:24:-3.66;1:32:4.34",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quercetin 3-O-rhamnoside 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Quercetin 3-O-rhamnoside 7-O-glucoside; quercetin 3-O-rhamnoside-7-O-glucoside",
            "AraCyc: CPD-8011",
            "DF_Athaliana: CPD-8011",
            "KEGG: C19796",
            "MetaCyc: CPD-8011",
            "PlantCyc: CPD-8011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -466.51,
        "deltagerr": 4.44,
        "formula": "C27H30O16",
        "id": "cpd21040",
        "inchikey": "MCTZMXCUYPDYNE-KUKMIBIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "Quercetin 3-O-rhamnoside 7-O-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:10:8.57;1:11:11.70;1:22:7.08;1:32:13.93;1:33:12.17;1:39:14.80;1:42:12.60;1:43:13.21",
        "pkb": "1:10:-6.74;1:11:-6.32;1:22:-6.45;1:32:-3.68;1:33:-3.95;1:39:-3.68;1:42:-3.95;1:43:-3.65",
        "smiles": "C[C@@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diapolycopene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diapolycopene; all-trans-4,4'-diapolycopene",
            "KEGG: C19797",
            "MetaCyc: CPD-13149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 631.93,
        "deltagerr": 4.33,
        "formula": "C30H40",
        "id": "cpd21041",
        "inchikey": "HGWBSMBLLOMJGT-DADBORHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "4,4'-Diapolycopene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diapolycopenedial",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diapolycopenedial; 4,4'-diapolycopen-4,4'-dial; 4,4'-diapolycopenedial",
            "KEGG: C19798",
            "MetaCyc: CPD-13150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 536.38,
        "deltagerr": 4.36,
        "formula": "C30H36O2",
        "id": "cpd21042",
        "inchikey": "OBHXTIIHLYSQRY-RAGRHNDSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "4,4'-Diapolycopenedial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:27:-3.87;1:28:-4.47",
        "smiles": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(1L-myo-inositol)-3,1'-phosphate 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(1L-myo-inositol)-3,1'-phosphate 1-phosphate; L,L-di-myo-inositol 1,3'-phosphate 1'-phosphate; bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate",
            "KEGG: C19799",
            "MetaCyc: CPD-12856"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -803.42,
        "deltagerr": 2.87,
        "formula": "C12H21O17P2",
        "id": "cpd21043",
        "inchikey": "ZFRNHZNPYSOZBU-MCUIPIIISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "Bis(1L-myo-inositol)-3,1'-phosphate 1-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:1.87;1:9:12.36;1:11:12.80;1:18:1.07;1:19:6.19;1:25:13.92;1:27:13.48;1:31:13.14",
        "pkb": "1:9:-3.67;1:11:-3.67;1:25:-3.69;1:27:-3.67;1:31:-3.67",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-Phenoxyphenyl)methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-Phenoxyphenyl)methanol; (3-phenoxyphenyl)methanol; 3-Phenoxybenzenemethanol; 3-phenoxybenzylalcohol",
            "KEGG: C19800",
            "MetaCyc: CPD-13113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.64,
        "deltagerr": 1.41,
        "formula": "C13H12O2",
        "id": "cpd21044",
        "inchikey": "KGANAERDZBAECK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "(3-Phenoxyphenyl)methanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:14.91",
        "pkb": "1:7:-3.69;1:15:-2.84",
        "smiles": "OCc1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isomultiflorenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Isomultiflorenol; isomultiflorenol",
            "KEGG: C19801",
            "MetaCyc: CPD-13050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.5,
        "deltagerr": 12.7,
        "formula": "C30H50O",
        "id": "cpd21045",
        "inchikey": "MCSMMGJCXCBSKD-XCHVDQMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Isomultiflorenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.55",
        "pkb": "1:25:-0.81",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine; [Protein]-3-O-(N-acetyl-beta-D-glucosaminyl)-L-serine",
            "KEGG: C19802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N3O8R2",
        "id": "cpd21046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.35;1:5:12.69;1:14:11.73;1:16:14.22;1:20:13.26;1:22:14.87",
        "pkb": "1:9:1.88;1:16:-3.52;1:20:-3.63;1:22:-2.98",
        "smiles": "*NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Protein]-L-threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Protein]-L-threonine",
            "KEGG: C19803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N2O3R2",
        "id": "cpd21047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Protein]-L-threonine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.42;1:3:16.58;1:8:14.72",
        "pkb": "1:6:-8.06;1:8:-2.94;1:10:1.78",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine; [Protein]-3-O-(N-acetyl-beta-D-glucosaminyl)-L-theronine",
            "KEGG: C19804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21N3O8R2",
        "id": "cpd21048",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:11.75;1:6:14.22;1:9:12.69;1:11:16.24;1:15:14.87;1:19:13.26",
        "pkb": "1:6:-3.52;1:9:-3.63;1:11:-2.98;1:24:1.78",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminopentol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol; AP1; AP1 metabolite; Aminopentol; aminopentol",
            "KEGG: C19805",
            "MetaCyc: CPD-13182"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 301.11,
        "deltagerr": 1.39,
        "formula": "C22H48NO5",
        "id": "cpd21049",
        "inchikey": "UWWVLQOLROBFTD-GADKELDLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "Aminopentol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.07;1:23:13.69;1:24:18.80;1:25:15.61;1:26:14.45",
        "pkb": "1:19:-3.15;1:23:-3.25;1:24:-1.14;1:25:-2.72;1:26:-3.00;1:27:9.53",
        "smiles": "CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4',5'-O-Trimethyltricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5'-O-Trimethyltricetin; 3',4',5'-O-trimethyltricetin; 5,7-Dihydroxy-3',4',5'-trimethoxyflavone",
            "KEGG: C19807",
            "MetaCyc: CPD-12573",
            "PlantCyc: CPD-12573"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.35,
        "deltagerr": 3.06,
        "formula": "C18H15O7",
        "id": "cpd21050",
        "inchikey": "CPCPHNWWTJLXKQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3',4',5'-O-Trimethyltricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.18;1:14:6.58",
        "pkb": "1:5:-5.34;1:8:-8.12;1:10:-6.37;1:14:-7.68;1:20:-4.40;1:21:-5.82;1:22:-4.91",
        "smiles": "COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glucovanillin",
        "abstract_compound": null,
        "aliases": [
            "Name: Glucovanillin",
            "KEGG: C19808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.75,
        "deltagerr": 1.8,
        "formula": "C14H18O8",
        "id": "cpd21051",
        "inchikey": "LPRNQMUKVDHCFX-RKQHYHRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "Glucovanillin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.42;1:20:15.03;1:21:13.20;1:22:12.20",
        "pkb": "1:8:-4.90;1:9:-5.64;1:11:-7.17;1:13:-4.21;1:18:-3.68;1:20:-2.98;1:21:-3.65;1:22:-3.95",
        "smiles": "COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Piperidine-2-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Piperidine-2-carboxamide",
            "KEGG: C19809"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.85,
        "deltagerr": 2.14,
        "formula": "C6H13N2O",
        "id": "cpd21052",
        "inchikey": "XIMBESZRBTVIOD-YFKPBYRVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "(S)-Piperidine-2-carboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.41",
        "pkb": "1:3:8.87;1:9:-3.56",
        "smiles": "NC(=O)[C@@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-Pimara-9(11),15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-Pimara-9(11),15-diene; ent-pimara--9(11),15-diene",
            "KEGG: C19810",
            "MetaCyc: CPD-9919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.82,
        "deltagerr": 4.16,
        "formula": "C20H32",
        "id": "cpd21053",
        "inchikey": "NIRMOOCHGJGPKG-RKOGWWSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "ent-Pimara-9(11),15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-Epoxycarotenoid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-Epoxycarotenoid",
            "KEGG: C19811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H39O2R",
        "id": "cpd21054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "9-cis-Epoxycarotenoid",
        "notes": [
            "GC"
        ],
        "pka": "1:15:15.14",
        "pkb": "1:7:-4.28;1:15:-2.74",
        "smiles": "*/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12'-apo-Carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 12'-apo-Carotenal",
            "KEGG: C19812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17OR",
        "id": "cpd21055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "12'-apo-Carotenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-4.16",
        "smiles": "*/C(C)=C/C=C/C(C)=C/C=C/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "threo-3-Hydroxy-D-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-D-aspartate; D-threo-3-hydroxyaspartate; D-threo-beta-hydroxyaspartate; threo-3-Hydroxy-D-aspartate; threo-3-hydroxy-D-aspartate; threo-beta-hydroxy-D-aspartate",
            "KEGG: C19813",
            "MetaCyc: CPD-12738"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.53,
        "deltagerr": 0.4,
        "formula": "C4H6NO5",
        "id": "cpd21056",
        "inchikey": "YYLQUHNPNCGKJQ-JCYAYHJZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "threo-3-Hydroxy-D-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.57;1:6:3.36;1:9:13.72",
        "pkb": "1:8:9.08;1:9:-4.16",
        "smiles": "[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terpentetriene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-(3-methylidenepent-4-en-1-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene; Terpentetriene; ent-clerod-3,13(16),14-triene; terpentetriene; transcleroda-3,1316),14-triene",
            "KEGG: C19814",
            "MetaCyc: CPD-10114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.34,
        "deltagerr": 3.6,
        "formula": "C20H32",
        "id": "cpd21057",
        "inchikey": "DTIVNEHSCKVQIB-IYWMVGAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Terpentetriene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terpentedienyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate; Terpentedienyl diphosphate; terpentedienyl diphosphate",
            "KEGG: C19815",
            "MetaCyc: CPD-10113"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -403.29,
        "deltagerr": 3.44,
        "formula": "C20H34O7P2",
        "id": "cpd21058",
        "inchikey": "LKJRXYMJDDAXEN-LENLPTBCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Terpentedienyl diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:3.20;1:27:1.77;1:28:7.42",
        "pkb": "",
        "smiles": "CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elisabethatriene",
        "abstract_compound": null,
        "aliases": [
            "Name: Elisabethatriene; elisabethatriene",
            "KEGG: C19816",
            "MetaCyc: CPD-11424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.21,
        "deltagerr": 2.95,
        "formula": "C20H32",
        "id": "cpd21059",
        "inchikey": "DTMNMDQQDKQKIE-INDMIFKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "Elisabethatriene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C=C2[C@H](CC1)[C@@H](C)CC[C@@H]2[C@@H](C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phyllocladan-16alpha-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: Phyllocladan-16alpha-ol; ent-16-a-hydroxy-kaurene; phyllocladan-16alpha-ol",
            "KEGG: C19817",
            "MaizeCyc: CPD-11669",
            "MetaCyc: CPD-11669",
            "PlantCyc: CPD-11669",
            "SoyCyc: CPD-11669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34O",
        "id": "cpd21060",
        "inchikey": "FZSRMADKTOBCNT-WLAIHKBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Phyllocladan-16alpha-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.85",
        "pkb": "1:21:-0.68",
        "smiles": "CC1(C)CCC[C@@]2(C)C1CC[C@@]13C[C@@H](CCC12)[C@](C)(O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Phellandrene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Phellandrene",
            "KEGG: C19818"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.66,
        "deltagerr": 1.64,
        "formula": "C10H16",
        "id": "cpd21061",
        "inchikey": "LFJQCDVYDGGFCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "beta-Phellandrene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C=CC(C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cucurbitadienol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cucurbitadienol; cucurbitadienol",
            "KEGG: C19819",
            "MetaCyc: CPD-11541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.92,
        "deltagerr": 9.5,
        "formula": "C30H50O",
        "id": "cpd21062",
        "inchikey": "WSPRAEIJBDUDRX-FBJXRMALSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Cucurbitadienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:19.41",
        "pkb": "1:29:-0.87",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(17Z)-Protosta-17(20),24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (17Z)-Protosta-17(20),24-dien-3beta-ol; (17Z)-protosta-17(20),24-dien-3beta-ol; Protostadienol",
            "KEGG: C19820",
            "MetaCyc: CPD-13283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.42,
        "deltagerr": 9.91,
        "formula": "C30H50O",
        "id": "cpd21063",
        "inchikey": "CKYVHRSYUPJCLG-FBOZRYNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "(17Z)-Protosta-17(20),24-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:28:19.49",
        "pkb": "1:28:-0.84",
        "smiles": "CC(C)=CCC/C(C)=C1/CC[C@@]2(C)C1CC[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one; 2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one; Microthecin; microthecin",
            "KEGG: C19821",
            "MetaCyc: CPD-9435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.25,
        "deltagerr": 0.96,
        "formula": "C6H8O4",
        "id": "cpd21064",
        "inchikey": "FUJVJJBVXLPRQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.52;1:9:9.58;1:10:14.30",
        "pkb": "1:4:-4.42;1:7:-7.27;1:9:-5.17;1:10:-3.49",
        "smiles": "O=C1C=CCOC1(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one; 1,5-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose; 1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose; Ascopyrone M; ascopyrone M",
            "KEGG: C19822",
            "MetaCyc: CPD-9432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.88,
        "deltagerr": 0.97,
        "formula": "C6H8O4",
        "id": "cpd21065",
        "inchikey": "XUKJGZOHRVCEJL-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "1,5-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.27;1:10:14.79",
        "pkb": "1:6:-4.24;1:7:-8.28;1:8:-4.11;1:10:-2.96",
        "smiles": "O=C1CO[C@H](CO)C=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hexos-4-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-4-hexulose; UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose; UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hexos-4-ulose",
            "KEGG: C19823",
            "MetaCyc: CPD-10750"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -480.98,
        "deltagerr": 1.52,
        "formula": "C17H23N3O16P2",
        "id": "cpd21066",
        "inchikey": "XBILTLYIKDPORV-QEEJMIEASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.0,
        "name": "UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hexos-4-ulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.95;1:10:9.70;1:14:14.09;1:20:3.18;1:24:1.74;1:30:11.91;1:33:12.45",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.86;1:38:-1.75",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H](C)C(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-5-Monosubstituted hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: D-5-Monosubstituted hydantoin",
            "KEGG: C19824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3N2O2R",
        "id": "cpd21067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-5-Monosubstituted hydantoin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.11;1:3:19.84;1:5:8.77",
        "pkb": "1:6:-8.24",
        "smiles": "*[C@H]1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-5-Monosubstituted hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: L-5-Monosubstituted hydantoin",
            "KEGG: C19825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3N2O2R",
        "id": "cpd21068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-5-Monosubstituted hydantoin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.11;1:3:19.84;1:5:8.77",
        "pkb": "1:6:-8.24",
        "smiles": "*[C@@H]1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-5-hydroxy-2-(hydroxymethyl)-2H-pyran-4(3H)-one; 1,5-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose; 1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose; 5-Hydroxy-2-(hydroxymethyl)-2H-pyran-4(3H)-one; Ascopyrone P; ascopyrone P",
            "KEGG: C19826",
            "MetaCyc: CPD-9433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.91,
        "deltagerr": 0.97,
        "formula": "C6H8O4",
        "id": "cpd21069",
        "inchikey": "ZXCYXCIWKAILMP-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "1,5-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.10;1:10:14.68",
        "pkb": "1:6:-4.87;1:7:-4.19;1:8:-7.64;1:10:-2.96",
        "smiles": "O=C1C[C@@H](CO)OC=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Colneleate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-9-[(1E,3Z)-Nona-1,3-dien-1-yloxy]non-8-enoate; (8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoate; (8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid; 9-divinyl ether; Colneleate; colneleate; colneleic acid",
            "KEGG: C19827",
            "MetaCyc: CPD-8679",
            "PlantCyc: CPD-8679"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 251.45,
        "deltagerr": 1.53,
        "formula": "C18H29O3",
        "id": "cpd21070",
        "inchikey": "HHZKKFXQEIBVEV-CXXUKANQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Colneleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.77",
        "pkb": "1:1:-5.15",
        "smiles": "CCCCC/C=C\\C=C\\O/C=C/CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arabidiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (13R, 14R, 17E)-malabarica-17,21-diene-3beta,14-diol; (13R,14R,17E)-Malabarica-17,21-diene-3beta,14-diol; Arabidiol; arabidiol",
            "AraCyc: CPD-10307",
            "CornCyc: CPD-10307",
            "KEGG: C19828",
            "MetaCyc: CPD-10307",
            "PlantCyc: CPD-10307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.25,
        "deltagerr": 6.6,
        "formula": "C30H52O2",
        "id": "cpd21071",
        "inchikey": "KCSCTOANDBOIGV-ZFAZNOKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "Arabidiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.49",
        "pkb": "1:14:-0.94;1:31:-0.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dammarenediol II",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S)-Dammar-24-ene-3beta,20-diol; (20S)-dammar-24-ene-3beta,20-diol; 3beta-dammar-24-ene-3,20-diol; Dammar-24-ene-3beta,20-diol; Dammarenediol II; dammar-24-ene-3beta,20-diol; dammarenediol II; dammarenediol-II",
            "AraCyc: CPD-9240",
            "CornCyc: CPD-9240",
            "KEGG: C19829",
            "MetaCyc: CPD-9240",
            "PlantCyc: CPD-9240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.92,
        "deltagerr": 9.67,
        "formula": "C30H52O2",
        "id": "cpd21072",
        "inchikey": "NLHQJXWYMZLQJY-TXNIMPHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "Dammarenediol II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:19.49",
        "pkb": "1:24:-0.97;1:26:-0.26",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate; (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylate",
            "KEGG: C19831",
            "MetaCyc: CPD-9521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.78,
        "deltagerr": 1.84,
        "formula": "C7H9NO3",
        "id": "cpd21073",
        "inchikey": "AQGCSVBPRRQXIN-XINAWCOVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.28;1:9:3.55",
        "pkb": "1:10:8.22;1:11:-8.05",
        "smiles": "[NH3+][C@@H]1C(=O)CC=C[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thalianol",
        "abstract_compound": null,
        "aliases": [
            "Name: (13R,14R,17E)-podioda-8,17,21-trien-3beta-ol; (3S,13S, 3R)-malabarica-8,17,21-trien-3-ol (obsolete); Thalianol; thalianol",
            "AraCyc: CPD-10263",
            "CornCyc: CPD-10263",
            "KEGG: C19832",
            "MetaCyc: CPD-10263",
            "PlantCyc: CPD-10263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.23,
        "deltagerr": 4.21,
        "formula": "C30H50O",
        "id": "cpd21074",
        "inchikey": "DGAGPZOBTQYNRE-VMSIWEJCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Thalianol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.55",
        "pkb": "1:14:-0.81",
        "smiles": "CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Germanicol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta)-Olean-18-en-3-ol; Germanicol; germanicol",
            "AraCyc: GERMANICOL",
            "CornCyc: GERMANICOL",
            "KEGG: C19833",
            "MetaCyc: GERMANICOL",
            "PlantCyc: GERMANICOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.32,
        "deltagerr": 12.68,
        "formula": "C30H50O",
        "id": "cpd21075",
        "inchikey": "QMUXVPRGNJLGRT-PNTWTTAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Germanicol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.49",
        "pkb": "1:25:-0.84",
        "smiles": "CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dammara-20,24-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: Dammara-18(28),21-diene; Dammara-20,24-diene; dammara-18(28),21-diene; dammara-20,24-dien",
            "KEGG: C19834",
            "MetaCyc: CPD-10642",
            "PlantCyc: CPD-10642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.2,
        "deltagerr": 9.77,
        "formula": "C30H50",
        "id": "cpd21076",
        "inchikey": "SEXOMBPXHYAKHY-YCJSVCQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Dammara-20,24-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Camelliol C",
        "abstract_compound": null,
        "aliases": [
            "Name: Camelliol C; camelliol C",
            "KEGG: C19835",
            "MetaCyc: CPD-13285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 567.99,
        "deltagerr": 3.3,
        "formula": "C30H50O",
        "id": "cpd21077",
        "inchikey": "CIDHBCQEXDUWEB-HJSIMFEZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Camelliol C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:19.40",
        "pkb": "1:23:-0.87",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halima-5(6),13-dien-15-yl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Halima-5(6),13-dien-15-yl diphosphate; Tuberculosinyl diphosphate; halima-5,13-dien-15-yl diphosphate; halimadienyl diphosphate; tuberculosinol diphosphate; tuberculosinyl diphosphate",
            "KEGG: C19836",
            "MetaCyc: CPD-10116"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -387.23,
        "deltagerr": 1.96,
        "formula": "C20H34O7P2",
        "id": "cpd21078",
        "inchikey": "BPSHPRCHMGHBGC-PBLKKJIZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "Halima-5(6),13-dien-15-yl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.20;1:25:1.77;1:26:7.42",
        "pkb": "",
        "smiles": "C/C(=C\\COP(=O)([O-])OP(=O)([O-])O)CC[C@@]1(C)C2CCCC(C)(C)C2=CC[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Indole-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Indole-3-carboxylate; Indole-3-carboxylic acid; indole-3-carboxylate",
            "AraCyc: CPD-13135",
            "KEGG: C19837",
            "MetaCyc: CPD-13135",
            "PlantCyc: CPD-13135"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 28.19,
        "deltagerr": 1.02,
        "formula": "C9H6NO2",
        "id": "cpd21079",
        "inchikey": "KMAKOBLIOCQGJP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Indole-3-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.85;1:11:3.52",
        "pkb": "",
        "smiles": "O=C([O-])c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-erythro-3-Hydroxyaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-hydroxy-D-aspartate; D-erythro-3-Hydroxyaspartate; D-erythro-3-hydroxy-aspartic acid; D-erythro-3-hydroxyaspartate; D-erythro-beta-hydroxyaspartate; erythro-3-hydroxy-D-aspartate; erythro-beta-hydroxy-D-aspartate",
            "KEGG: C19838",
            "MetaCyc: CPD-12739"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -144.03,
        "deltagerr": 0.76,
        "formula": "C4H6NO5",
        "id": "cpd21080",
        "inchikey": "YYLQUHNPNCGKJQ-NCGGTJAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "D-erythro-3-Hydroxyaspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.57;1:6:3.36;1:9:13.72",
        "pkb": "1:8:9.08;1:9:-4.16",
        "smiles": "[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diaponeurosporen-4-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diaponeurosporen-4-al; 4,4'-diaponeurosporen-1-al; 4,4'-diaponeurosporen-4-al; 4,4'-diaponeurosporenal",
            "KEGG: C19839",
            "MetaCyc: CPD-9912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 585.14,
        "deltagerr": 4.14,
        "formula": "C30H40O",
        "id": "cpd21081",
        "inchikey": "XDVAYNOICRRSLG-ZVLLIQJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "4,4'-Diaponeurosporen-4-al",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:1:-4.17",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diapophytofluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diapophytofluene; 7,8,11,12,7',8'-hexahydro-4,4'-diapocarotene; all-trans-4,4'-diapophytofluene",
            "KEGG: C19840",
            "MetaCyc: CPD-9908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 634.9,
        "deltagerr": 3.77,
        "formula": "C30H46",
        "id": "cpd21082",
        "inchikey": "XJMTWNXFNQAKGS-AXODYVGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "4,4'-Diapophytofluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-Diapo-zeta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-Diapo-zeta-carotene; 7,8,7',8'-tetrahydro-4,4'-diapocarotene; all-trans-4,4'-diapo-zeta-carotene",
            "KEGG: C19841",
            "MetaCyc: CPD-9910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 633.91,
        "deltagerr": 3.94,
        "formula": "C30H44",
        "id": "cpd21083",
        "inchikey": "JJMKRPXUHIPSAW-ZOKJSSERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "4,4'-Diapo-zeta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidoglycan-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Deacetylated peptidoglycan; Peptidoglycan-D-glucosamine",
            "KEGG: C19842"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H29N3O10R3",
        "id": "cpd21084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptidoglycan-D-glucosamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Asp(4-L-Arg)",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Asp(4-L-Arg); N-beta-aspartylarginine; [L-4-(L-arginin-2-N-yl)aspartate; [L-Asp(4-L-Arg)] dipeptide",
            "KEGG: C19843",
            "MetaCyc: CPD-14415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.59,
        "deltagerr": 1.48,
        "formula": "C10H19N5O5",
        "id": "cpd21085",
        "inchikey": "QCGCETFHYOEVAI-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "L-Asp(4-L-Arg)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.48;1:11:14.17;1:20:1.89",
        "pkb": "1:7:-0.76;1:10:12.10;1:17:8.41",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate; (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxlate",
            "KEGG: C19844",
            "MetaCyc: CPD-13114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 26.07,
        "deltagerr": 1.91,
        "formula": "C8H9Cl2O2",
        "id": "cpd21086",
        "inchikey": "LLMLSUSAKZVFOA-UJURSFKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.89",
        "pkb": "",
        "smiles": "CC1(C)[C@@H](C(=O)[O-])[C@@H]1C=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pimelyl-[acyl-carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Hydroxy-7-oxoheptanoyl-[acyl-carrier protein]; Pimeloyl-ACPs; Pimeloyl-[acp]; Pimeloyl-[acyl-carrier protein]; Pimelyl-[acp]; Pimelyl-[acyl-carrier protein]; a 6-carboxyhexanoyl-[acp]; a pimeloyl-[acp]; a pimeloyl-[acyl-carrier-protein]; a pimelyl-[acp]; a pimelyl-[acyl-carrier-protein]",
            "AraCyc: Pimeloyl-ACPs",
            "CornCyc: Pimeloyl-ACPs",
            "EcoCyc: Pimeloyl-ACPs",
            "KEGG: C19845",
            "MetaCyc: Pimeloyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11O3RS",
        "id": "cpd21087",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pimelyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pimelyl-[acyl-carrier protein] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Pimeloyl-ACP-methyl-esters; Pimeloyl-[acp] methyl ester; Pimeloyl-[acyl-carrier protein] methyl ester; Pimelyl-[acp] methyl ester; Pimelyl-[acyl-carrier protein] methyl ester; a pimeloyl-[acp] methyl ester; a pimeloyl-[acyl-carrier protein] methyl ester; a pimelyl-[acp] methyl ester; a pimelyl-[acyl-carrier protein] methyl ester",
            "EcoCyc: Pimeloyl-ACP-methyl-esters",
            "KEGG: C19846",
            "MaizeCyc: Pimeloyl-ACP-methyl-esters",
            "MetaCyc: Pimeloyl-ACP-methyl-esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O3RS",
        "id": "cpd21088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pimelyl-[acyl-carrier protein] methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylmenaquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylmenaquinol",
            "KEGG: C19847"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24O2",
        "id": "cpd21089",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Demethylmenaquinol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenylated molybdopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenylated molybdopterin; Adenylyl-molybdopterin; H2Dtpp-mADP; adenylated molybdopterin; adenylyl-molybdopterin; molybdopterin-AMP",
            "AraCyc: CPD-8122",
            "ChlamyCyc: CPD-8122",
            "CornCyc: CPD-8122",
            "KEGG: C19848",
            "MetaCyc: CPD-8122"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -411.53,
        "deltagerr": 6.34,
        "formula": "C20H23N10O12P2S2",
        "id": "cpd21090",
        "inchikey": "XJXFAXLUOKQPAQ-YPRLVJTJSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 724.0,
        "name": "Adenylated molybdopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.63;1:2:6.16;1:23:1.85;1:45:3.26",
        "pkb": "1:16:5.20;1:30:-7.46;1:33:-2.03;1:39:4.62",
        "smiles": "Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C([S-])=C(S)[C@@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HIV1 protease",
        "abstract_compound": null,
        "aliases": [
            "Name: HIV1 protease",
            "KEGG: C19849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21091",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "HIV1 protease",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-Phosphohygromycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-Phosphohygromycin B",
            "KEGG: C19850"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -653.41,
        "deltagerr": 5.78,
        "formula": "C20H39N3O16P",
        "id": "cpd21092",
        "inchikey": "SYTZKXOAVUXHFS-MFXOAIQNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "4-O-Phosphohygromycin B",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.97;1:29:13.81;1:30:11.43;1:38:0.98;1:39:6.01",
        "pkb": "1:17:-3.66;1:28:8.54;1:29:-3.72;1:30:-4.36;1:31:7.65;1:32:9.88",
        "smiles": "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP-ribose 1'',2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP ribose 1'',2''-cyclic phosphate; ADP ribose 1'',2''-phosphate; ADP ribose 1''-2''-cyclic phosphate; ADP-ribose 1\",2\"-cyclic phosphate; ADP-ribose 1'',2''-phosphate; Appr>p; adenosine diphosphate ribose 1'',2''-cyclic phosphate",
            "AraCyc: CPD-9007",
            "BrachyCyc: CPD-9007",
            "CornCyc: CPD-9007",
            "KEGG: C19851",
            "MetaCyc: CPD-9007"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -734.05,
        "deltagerr": 4.5,
        "formula": "C15H19N5O16P3",
        "id": "cpd21093",
        "inchikey": "NPSPRYXPOGPCPM-TYASJMOZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "ADP-ribose 1'',2''-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.45;1:22:3.27;1:26:1.35;1:34:13.13;1:38:1.03",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:34:-3.70",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2OC3OP(=O)([O-])O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tritrans,heptacis-Undecaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: tri-trans,hepta-cis-undecaprenyl diphosphate; tri-trans,hepta-cis-undecaprenyl pyrophosphate; tri-trans-poly-cis-undecaprenyl diphosphate; tritrans,heptacis-Undecaprenyl diphosphate",
            "KEGG: C19852",
            "MetaCyc: CPD-12461"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 700.9,
        "deltagerr": 6.38,
        "formula": "C55H90O7P2",
        "id": "cpd21094",
        "inchikey": "NTXGVHCCXVHYCL-RTRZQXHFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 926.0,
        "name": "tritrans,heptacis-Undecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:3.20;1:26:1.77;1:27:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans,polycis-Polyprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: trans,polycis-Polyprenyl diphosphate",
            "KEGG: C19853"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34O7P2",
        "id": "cpd21095",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trans,polycis-Polyprenyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C19854"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 385.5,
        "deltagerr": 6.98,
        "formula": "C79H127O28P2",
        "id": "cpd21096",
        "inchikey": "BZESDHPZHQIIGZ-LNZPCPEVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1588.0,
        "name": "D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.49;1:6:13.40;1:8:3.45;1:12:12.75;1:34:11.87;1:45:12.33;1:69:2.87;1:73:1.71",
        "pkb": "1:6:-3.73;1:12:-3.95;1:34:-3.95;1:45:-3.96",
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    },
    {
        "abbreviation": "D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
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        "aliases": [
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            "KEGG: C19855"
        ],
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        "deltagerr": 6.83,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1412.0,
        "name": "D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.72;1:11:12.66;1:17:13.18;1:22:11.80;1:32:14.24;1:33:12.25;1:57:3.17;1:61:1.73",
        "pkb": "1:10:-3.68;1:11:-3.95;1:17:-3.66;1:22:-3.95;1:32:-3.69;1:33:-3.96",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glc-beta-(1->4)-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glc-beta-(1->4)-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C19856"
        ],
        "charge": -2,
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        "deltagerr": 6.67,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1250.0,
        "name": "D-Glc-beta-(1->4)-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.46;1:10:13.85;1:11:12.49;1:19:15.01;1:21:13.17;1:22:11.94;1:46:3.17;1:50:1.73",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Man-beta-(1,4)- GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol; beta-D-mannosyl-(1,4)-beta-D-glucoronate-(1,2)-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol; xanthan monomer",
            "KEGG: C19857",
            "MetaCyc: CPD-12772"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -992.2,
        "deltagerr": 9.4,
        "formula": "C85H137O33P2",
        "id": "cpd21099",
        "inchikey": "KLZCREFEFYCDEX-BNSVXKHESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1750.0,
        "name": "D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.97;1:12:19.53;1:19:3.48;1:23:12.55;1:45:11.77;1:56:12.19;1:80:2.89;1:84:1.71",
        "pkb": "1:11:-3.95;1:23:-3.95;1:45:-3.95;1:56:-3.96",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxy-6-all-trans-polyprenyl-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methoxy-6-all-trans-polyprenyl-1,4-benzoquinol",
            "KEGG: C19858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O3",
        "id": "cpd21100",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Methoxy-6-all-trans-polyprenyl-1,4-benzoquinol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol",
            "KEGG: C19859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H26O3",
        "id": "cpd21101",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "6-Methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy fatty acid",
            "KEGG: C19860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21102",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Hydroxy fatty acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy fatty acid",
            "KEGG: C19861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21103",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Hydroxy fatty acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lupan-3beta,20-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,20-dihydroxylupane; 3beta,20-Dihydroxylupane; Lupan-3beta,20-diol; Monogynol A; lupan-3beta,20-diol",
            "AraCyc: CPD-6951",
            "KEGG: C19863",
            "MetaCyc: CPD-6951",
            "PlantCyc: CPD-6951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.59,
        "deltagerr": 12.81,
        "formula": "C30H52O2",
        "id": "cpd21104",
        "inchikey": "YDNYDUBBAZTLTQ-LIVJDELJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "Lupan-3beta,20-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:19.49;1:32:19.48",
        "pkb": "1:25:-0.54;1:32:-1.14",
        "smiles": "CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-Permethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-trans-permethrin; trans-Permethrin; trans-permethrin",
            "KEGG: C19864",
            "MetaCyc: CPD-13112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.84,
        "deltagerr": 2.03,
        "formula": "C21H20Cl2O3",
        "id": "cpd21105",
        "inchikey": "RLLPVAHGXHCWKJ-PKOBYXMFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "trans-Permethrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.10;1:20:-3.69",
        "smiles": "CC1(C)[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Soyasaponin III",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl (2-O-beta-D-galactopyranosyl)-beta-D-glucopyranosiduronate; Soyasaponin III; soyasaponin III",
            "KEGG: C19865; G09018",
            "MetaCyc: CPD-13254",
            "PlantCyc: CPD-13254",
            "SoyCyc: CPD-13254"
        ],
        "charge": -1,
        "comprised_of": null,
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        "mass": 796.0,
        "name": "Soyasaponin III",
        "notes": [
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        "pka": "1:6:19.69;1:9:12.73;1:13:14.04;1:14:3.36;1:16:12.10;1:20:14.56;1:22:13.29;1:56:15.09",
        "pkb": "1:9:-3.69;1:13:-3.73;1:16:-3.95;1:20:-3.68;1:22:-3.65;1:56:-2.98",
        "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide",
            "KEGG: C19866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H69N2O18R",
        "id": "cpd21107",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.69;1:10:14.52;1:14:13.90;1:16:12.14;1:18:13.34;1:28:12.91;1:30:12.51",
        "pkb": "1:10:-3.52;1:14:-3.63;1:16:-3.95;1:18:-3.66;1:28:-3.69;1:30:-3.95;1:40:1.85",
        "smiles": "*C(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)/C=C\\CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucosyl crocetin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucosyl crocetin; beta-D-glucosyl crocetin; crocetin monoglucosyl ester",
            "CornCyc: CPD-8663",
            "KEGG: C19867",
            "MetaCyc: CPD-8663",
            "PlantCyc: CPD-8663"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 148.29,
        "deltagerr": 2.84,
        "formula": "C26H33O9",
        "id": "cpd21108",
        "inchikey": "ZVGODNZUEWDIPM-YXRLTKITSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.0,
        "name": "beta-D-Glucosyl crocetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.71;1:31:14.42;1:33:15.03;1:34:13.19;1:35:12.20",
        "pkb": "1:24:-6.97;1:26:-4.40;1:31:-3.68;1:33:-2.98;1:34:-3.65;1:35:-3.96",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(beta-D-glucosyl) crocetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(beta-D-glucosyl) crocetin; Crocetin diglucosyl ester; bis(beta-D-glucosyl) crocetin; crocetin diglucosyl ester",
            "CornCyc: CPD-8667",
            "KEGG: C19868",
            "MetaCyc: CPD-8667",
            "PlantCyc: CPD-8667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.83,
        "deltagerr": 3.13,
        "formula": "C32H44O14",
        "id": "cpd21109",
        "inchikey": "QBZWPZHDUZGTLS-IIDMIUPYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "Bis(beta-D-glucosyl) crocetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.55;1:33:14.90;1:34:13.45;1:35:11.89;1:42:14.16;1:44:12.42;1:45:12.97;1:46:15.33",
        "pkb": "1:31:-3.68;1:33:-2.98;1:34:-3.65;1:35:-3.96;1:42:-3.68;1:44:-3.96;1:45:-3.65;1:46:-2.98",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Gentiobiosyl crocetin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Gentiobiosyl crocetin; beta-D-gentiobiosyl crocetin; crocetin monogentiobiosyl ester",
            "CornCyc: CPD-8664",
            "KEGG: C19869",
            "MetaCyc: CPD-8664",
            "PlantCyc: CPD-8664"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 84.6,
        "deltagerr": 3.04,
        "formula": "C32H43O14",
        "id": "cpd21110",
        "inchikey": "VULLCGFNYWDRHL-YJOFKXFJSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.0,
        "name": "beta-D-Gentiobiosyl crocetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.43;1:12:14.28;1:13:13.47;1:14:14.73;1:18:12.98;1:21:15.21;1:22:11.90;1:29:4.71",
        "pkb": "1:8:-3.95;1:12:-3.68;1:13:-3.65;1:14:-2.98;1:18:-3.65;1:21:-3.68;1:22:-3.96",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-CH3(COO-)C-D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-CH3(COO-)C-D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C19870"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1064.9,
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        "linked_compound": null,
        "mass": 1820.0,
        "name": "4,6-CH3(COO-)C-D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:11.89;1:19:3.53;1:23:19.52;1:45:12.84;1:56:12.37;1:80:2.55;1:84:1.68;1:90:3.04",
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    {
        "abbreviation": "N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-4-amino-5-(formylaminomethyl)pyrimidine; FAMP; N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine; N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide; formylaminopyrimidine",
            "KEGG: C19872",
            "MetaCyc: CPD-13577"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.5,
        "deltagerr": 1.61,
        "formula": "C7H11N4O",
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        "is_obsolete": 0,
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        "mass": 166.0,
        "name": "N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine",
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        "pkb": "1:5:-0.85;1:7:6.26;1:12:-0.14",
        "smiles": "Cc1nc(N)c(CNC=O)c[nH+]1",
        "source": "Primary Database"
    },
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        "abbreviation": "26-Hydroxycastasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-Hydroxycastasterone; 26-hydroxycastasterone",
            "AraCyc: CPD-12500",
            "KEGG: C19873",
            "MetaCyc: CPD-12500",
            "PlantCyc: CPD-12500"
        ],
        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "26-Hydroxycastasterone",
        "notes": [
            "GC"
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        "pka": "1:29:14.04;1:30:13.45;1:31:14.83;1:32:15.30;1:34:15.80",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "26-Hydroxybrassinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-Hydroxybrassinolide; 26-hydroxybrassinolide",
            "AraCyc: CPD-12501",
            "KEGG: C19874",
            "MetaCyc: CPD-12501",
            "PlantCyc: CPD-12501"
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        "charge": 0,
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        "id": "cpd21114",
        "inchikey": "WPKOZIBAIWHRJZ-QDMVLMCESA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "26-Hydroxybrassinolide",
        "notes": [
            "GC"
        ],
        "pka": "1:26:14.04;1:27:13.45;1:28:14.83;1:29:15.30;1:31:15.80",
        "pkb": "1:26:-3.26;1:27:-3.26;1:28:-3.16;1:29:-3.15;1:31:-2.59;1:35:-7.08",
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        "source": "Primary Database"
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        "abbreviation": "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
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        "aliases": [
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            "KEGG: C19875; G13060",
            "MetaCyc: CPD-12281"
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        "linked_compound": null,
        "mass": 2064.0,
        "name": "alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.27;1:22:12.19;1:32:0.60;1:33:5.67;1:54:2.76;1:85:1.27;1:86:6.37;1:92:2.27",
        "pkb": "",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]5(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
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    {
        "abbreviation": "alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
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        "aliases": [
            "Name: Kdo4-lipid IVA; alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
            "KEGG: C19876",
            "MetaCyc: CPD-12285"
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        "mass": 2284.0,
        "name": "alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
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    {
        "abbreviation": "4-O-Phospho-alpha-Kdo-(2->6)-lipid IVA",
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        "aliases": [
            "Name: 4-O-Phospho-alpha-Kdo-(2->6)-lipid IVA; 4-O-phospho-alpha-Kdo-(2->6)-lipid IVA; phospho-3-deoxy-D-manno-octulosonyl-lipid IVA",
            "KEGG: C19877",
            "MetaCyc: CPD-12286"
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        "charge": -7,
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        "mass": 1704.0,
        "name": "4-O-Phospho-alpha-Kdo-(2->6)-lipid IVA",
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    {
        "abbreviation": "D-glycero-alpha-D-manno-Heptose 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glycero-alpha-D-manno-Heptose 7-phosphate; D-glycero-alpha-D-manno-heptose 7-phosphate; D-glycero-alpha-D-manno-heptose-7-phosphate",
            "KEGG: C19878",
            "MetaCyc: CPD-12542"
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        "mass": 290.0,
        "name": "D-glycero-alpha-D-manno-Heptose 7-phosphate",
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        "pka": "1:6:13.85;1:8:14.93;1:10:13.27;1:11:11.29;1:12:12.61;1:16:1.49;1:18:6.52",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glycero-alpha-D-manno-Heptose 1,7-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-alpha-D-heptose-1,7-bisphosphate; D-glycero-alpha-D-manno-Heptose 1,7-bisphosphate; D-glycero-alpha-D-manno-heptose 1,7-PP; D-glycero-alpha-D-manno-heptose 1,7-bisphosphate",
            "KEGG: C19879",
            "MetaCyc: CPD-12334"
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        "charge": -4,
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        "linked_compound": null,
        "mass": 370.0,
        "name": "D-glycero-alpha-D-manno-Heptose 1,7-bisphosphate",
        "notes": [
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    {
        "abbreviation": "D-glycero-alpha-D-manno-Heptose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glycero-D-manno-heptose 1-phosphate; D-alpha-D-heptose-1-phosphate; D-glycero-D-manno-heptose 1-phosphate; D-glycero-alpha-D-manno-Heptose 1-phosphate; D-glycero-alpha-D-manno-heptose 1-phosphate",
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            "KEGG: C19880",
            "MetaCyc: CPD-12335",
            "iAF1260: gmhep1p",
            "iGT196: gmhep1p"
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        "charge": -2,
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        "mass": 290.0,
        "name": "D-glycero-alpha-D-manno-Heptose 1-phosphate",
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        "source": "Primary Database"
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    {
        "abbreviation": "GDP-D-glycero-alpha-D-manno-heptose",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: C19881",
            "MetaCyc: CPD-12336"
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        "charge": -2,
        "comprised_of": null,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "GDP-D-glycero-alpha-D-manno-heptose",
        "notes": [
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        "pka": "1:14:12.58;1:15:10.15;1:18:13.98;1:22:3.18;1:25:1.73;1:34:13.21;1:37:14.80;1:38:12.02",
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    {
        "abbreviation": "D-glycero-D-manno-Heptose 7-phosphate",
        "abstract_compound": null,
        "aliases": [
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            "BiGG: gmhep7p",
            "KEGG: C19882",
            "iAF1260: gmhep7p",
            "iGT196: gmhep7p",
            "iIT341: gmhep7p"
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        "charge": -2,
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        "mass": 290.0,
        "name": "D-glycero-D-manno-Heptose 7-phosphate",
        "notes": [
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        "pka": "1:6:13.85;1:8:14.93;1:10:13.27;1:11:11.29;1:12:12.61;1:16:1.49;1:18:6.52",
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    {
        "abbreviation": "alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid IVA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-alpha-L-Ara4N-alpha-KDO-(2->4)-alpha-KDO-(2->6)-lipid IVA; 4'-alpha-L-Ara4N-alpha-Kdo-(2->4)-alpha-KDO-(2->6)-lipid IVA; alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid IVA",
            "KEGG: C19883",
            "MetaCyc: CPD-13352"
        ],
        "charge": -4,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 1975.0,
        "name": "alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid IVA",
        "notes": [
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        "pka": "1:8:11.91;1:18:1.59;1:40:2.25;1:59:12.49;1:71:0.98;1:72:6.23;1:78:2.83",
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    {
        "abbreviation": "Lipid IIA",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipid IIA; lipid IIA",
            "KEGG: C19884",
            "MetaCyc: CPD-13350"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1023.07,
        "deltagerr": 6.1,
        "formula": "C73H137N3O26P2",
        "id": "cpd21124",
        "inchikey": "PFCJLVPZSRTASP-ISFHUDAKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1535.0,
        "name": "Lipid IIA",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.65;1:17:12.24;1:27:0.64;1:28:5.78;1:44:13.25;1:53:11.79;1:61:1.41",
        "pkb": "1:7:8.79;1:9:-3.95;1:44:-3.65",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Aminoadipate carrier protein LysW",
        "abstract_compound": null,
        "aliases": [
            "Name: LysW-C-Terminal-L-Glutamate; Pup-C-terminal-L-glutamate; [LysW]; alpha-Aminoadipate carrier protein LysW",
            "KEGG: C19885",
            "MetaCyc: LysW-C-Terminal-L-Glutamate; Pup-C-terminal-L-glutamate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO4R",
        "id": "cpd21125",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-Aminoadipate carrier protein LysW",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.65;1:10:1.10",
        "pkb": "1:8:9.07",
        "smiles": "*[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LysW-gamma-L-alpha-aminoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: LysW-Alpha-Aminoadipate; LysW-gamma-L-alpha-aminoadipate; [LysW]-L-2-aminoadipate",
            "KEGG: C19886",
            "MetaCyc: LysW-Alpha-Aminoadipate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N2O7R",
        "id": "cpd21126",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LysW-gamma-L-alpha-aminoadipate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.10;1:8:4.26;1:10:13.53;1:20:1.06",
        "pkb": "1:14:-1.64;1:18:8.84",
        "smiles": "*[NH2+][C@@H](CCC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LysW-gamma-L-alpha-aminoadipyl 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: LysW-Alpha-Aminoadipate-Phosphate; LysW-gamma-L-alpha-aminoadipyl 6-phosphate; LysW-gamma-L-alpha-aminoadipyl-6-phosphate",
            "KEGG: C19887",
            "MetaCyc: LysW-Alpha-Aminoadipate-Phosphate"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N2O10PR",
        "id": "cpd21127",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LysW-gamma-L-alpha-aminoadipyl 6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.21;1:10:13.58;1:20:0.84;1:24:1.45;1:25:6.31",
        "pkb": "1:14:-1.64;1:18:8.84",
        "smiles": "*[NH2+][C@@H](CCC(=O)N[C@@H](CCCC(=O)OP(=O)([O-])[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LysW-gamma-L-alpha-aminoadipate 6-semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: LysW-Alpha-Aminoadipate-Semialdehyde; LysW-gamma-L-alpha-aminoadipate 6-semialdehyde",
            "KEGG: C19888",
            "MetaCyc: LysW-Alpha-Aminoadipate-Semialdehyde"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16N2O6R",
        "id": "cpd21128",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LysW-gamma-L-alpha-aminoadipate 6-semialdehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.20;1:6:17.85;1:10:13.54;1:19:1.06",
        "pkb": "1:13:-1.64;1:17:8.84",
        "smiles": "*[NH2+][C@@H](CCC(=O)N[C@@H](CCCC=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LysW-gamma-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: LysW-L-lysine; LysW-gamma-L-lysine",
            "KEGG: C19889",
            "MetaCyc: LysW-L-lysine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20N3O5R",
        "id": "cpd21129",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LysW-gamma-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.07;1:10:13.71;1:19:1.05",
        "pkb": "1:8:10.22;1:13:-1.64;1:17:8.82",
        "smiles": "*[NH2+][C@@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A",
            "KEGG: C19890"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1533.99,
        "deltagerr": 9.38,
        "formula": "C115H207N3O42P2",
        "id": "cpd21130",
        "inchikey": "LXMYMRJTVHRJDS-QKIYZXJESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2367.0,
        "name": "alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:11.91;1:21:1.59;1:46:2.25;1:62:12.49;1:76:0.98;1:77:6.23;1:94:2.83",
        "pkb": "1:162:8.79",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-chiro-Inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol; 1,2,4/3,5,6-Cyclohexane-1,2,3,4,5,6-hexol; 1D-chiro-Inositol; 1D-chiro-inositol; D-chiro-Inositol",
            "AraCyc: CPD-8052",
            "CornCyc: CPD-8052",
            "KEGG: C19891",
            "MetaCyc: CPD-8052",
            "PlantCyc: CPD-8052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -219.96,
        "deltagerr": 1.5,
        "formula": "C6H12O6",
        "id": "cpd21131",
        "inchikey": "CDAISMWEOUEBRE-LKPKBOIGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-chiro-Inositol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.29;1:8:12.91;1:9:13.60;1:10:14.38;1:11:15.07;1:12:15.69",
        "pkb": "1:7:-3.65;1:8:-3.65;1:9:-3.65;1:10:-3.65;1:11:-3.65;1:12:-3.65",
        "smiles": "O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Apo-beta,psi-caroten-4'-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Apo-beta,psi-caroten-4'-al; 4'-apo-beta,psi-caroten-4'-al; 4'-apo-beta,psi-carotenal; 4'-apo-beta-carotenal; beta-Apo-4'-carotenal; beta-apo-4'-carotenal",
            "KEGG: C19892",
            "MetaCyc: CPD-12935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 653.95,
        "deltagerr": 4.55,
        "formula": "C35H46O",
        "id": "cpd21132",
        "inchikey": "FTQSFEZUHZHOAT-BRZOAGJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "4'-Apo-beta,psi-caroten-4'-al",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:36:-4.17",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-epi-gamma-Eudesmol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-epi-eudesm-4-en-11-ol; 10-epi-gamma-Eudesmol; 10-epi-gamma-eudesmol; 10alpha-Eudesm-4-en-11-ol; gamma-eudesmol",
            "KEGG: C19893",
            "MetaCyc: CPD-11433",
            "PlantCyc: CPD-11433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.55,
        "deltagerr": 3.56,
        "formula": "C15H26O",
        "id": "cpd21133",
        "inchikey": "WMOPMQRJLLIEJV-DOMZBBRYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "10-epi-gamma-Eudesmol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.35",
        "pkb": "1:15:-0.90",
        "smiles": "CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1'-Dihydroxy-1,1',2,2'-tetrahydrolycopene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-Dihydroxy-1,1',2,2'-tetrahydrolycopene; 1,1'-Dihydroxylycopene; 1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene",
            "KEGG: C19894",
            "MetaCyc: CPD-13714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 764.75,
        "deltagerr": 4.82,
        "formula": "C40H60O2",
        "id": "cpd21134",
        "inchikey": "FOHPEEJTFCJHNI-FIKDCGPASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.0,
        "name": "1,1'-Dihydroxy-1,1',2,2'-tetrahydrolycopene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:18.61;1:33:18.61",
        "pkb": "1:32:-0.92;1:33:-1.52",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-Methoxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-Methoxyflavanone",
            "KEGG: C19895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.2,
        "deltagerr": 2.1,
        "formula": "C16H14O3",
        "id": "cpd21135",
        "inchikey": "QIUYUYOXCGBABP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "4'-Methoxyflavanone",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.50",
        "pkb": "1:16:-4.57;1:17:-7.74;1:18:-5.18",
        "smiles": "COc1ccc(C2CC(=O)c3ccccc3O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Debromohymenialdisine",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-Debromohymenialdisine; DBH; Debromohymenialdisine",
            "KEGG: C19897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.47,
        "deltagerr": 2.67,
        "formula": "C11H11N5O2",
        "id": "cpd21136",
        "inchikey": "JYRJOQGKGMHTOO-VURMDHGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "Debromohymenialdisine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.50;1:10:14.49;1:16:14.92;1:18:18.48",
        "pkb": "1:11:-1.26;1:14:5.67;1:18:-9.04",
        "smiles": "NC1=NC(=O)/C(=C2\\CCNC(=O)c3[nH]ccc32)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Manzamine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Keramamine A; Manzamine A",
            "KEGG: C19898"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H46N4O",
        "id": "cpd21137",
        "inchikey": "FUCSLKWLLSEMDQ-SHIWRGCWSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "Manzamine A",
        "notes": [
            "GC"
        ],
        "pka": "1:26:13.85;1:35:13.06",
        "pkb": "1:2:11.01;1:16:8.31;1:26:-3.35;1:34:4.35",
        "smiles": "O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CC[NH+](CCCC/C=C/CC1)C[C@@]31C[C@@H]3/C=C\\CCCC[NH+]3[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dolastatin 15",
        "abstract_compound": null,
        "aliases": [
            "Name: Dolastatin 15; NSC 617668",
            "KEGG: C19899"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -143.13,
        "deltagerr": 4.16,
        "formula": "C45H69N6O9",
        "id": "cpd21138",
        "inchikey": "LQKSHSFQQRCAFW-CTESYDLCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "Dolastatin 15",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:16.62;1:7:9.95;1:49:12.62",
        "pkb": "1:32:-4.67;1:39:-3.99;1:47:-3.38;1:52:-2.74;1:53:8.03",
        "smiles": "COC1=CC(=O)N(C(=O)[C@@H](OC(=O)C2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH+](C)C)C(C)C)C(C)C)[C@H]1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-epi-Scalaradial",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-Scalaradial",
            "KEGG: C19900"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.15,
        "deltagerr": 9.61,
        "formula": "C27H40O4",
        "id": "cpd21139",
        "inchikey": "ADWFEADZGIHPDE-VYGQJASISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "12-epi-Scalaradial",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.71",
        "pkb": "1:20:-4.98;1:28:-7.51;1:31:-6.85",
        "smiles": "CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Luffariellolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Luffariellolide",
            "KEGG: C19901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.47,
        "deltagerr": 2.04,
        "formula": "C25H38O3",
        "id": "cpd21140",
        "inchikey": "JPWPYTMXSXYUPG-QZPYEDBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "Luffariellolide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:7.24;1:18:11.79",
        "pkb": "1:17:-6.90;1:18:-4.27",
        "smiles": "CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Contignasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: Contignasterol",
            "KEGG: C19902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.69,
        "deltagerr": 7.35,
        "formula": "C29H48O7",
        "id": "cpd21141",
        "inchikey": "IRHVLQMEQPABHG-GHFTVTFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "Contignasterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:12.40;1:33:14.85;1:34:15.46;1:35:13.37;1:36:13.96",
        "pkb": "1:18:-7.43;1:25:-4.34;1:27:-3.91;1:33:-3.27;1:34:-3.15;1:35:-3.30;1:36:-3.30",
        "smiles": "CC(C)[C@H]1CC(O)O[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lasonolide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Lasonolide A",
            "KEGG: C19903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.14,
        "deltagerr": 4.03,
        "formula": "C41H60O9",
        "id": "cpd21142",
        "inchikey": "XYYABYHBQHRGAT-QMGAAPKKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.0,
        "name": "Lasonolide A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:14.56;1:41:15.18;1:43:12.64",
        "pkb": "1:6:-3.90;1:25:-6.72;1:26:-2.89;1:30:-4.50;1:41:-2.82;1:43:-3.83;1:44:-7.51",
        "smiles": "C=C(CCC(C)C)COC(=O)[C@@H](O)C/C=C\\C[C@H]1O[C@H]2/C=C/C/C=C\\C(C)=C\\[C@@H]3O[C@H](C/C=C/C=C\\C(=O)O[C@@H](C2)[C@]1(C)CO)C[C@@H](O)[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Latrunculin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Latrunculin B",
            "KEGG: C19904"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29NO5S",
        "id": "cpd21143",
        "inchikey": "NSHPHXHGRHSMIK-JRIKCGFMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "Latrunculin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:13.53;1:26:11.36",
        "pkb": "1:1:-4.37;1:19:-6.81;1:26:-4.38",
        "smiles": "C/C1=C\\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMXB-A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dimethoxybenzylidene anabaseine; DMXB-A; GTS-21",
            "KEGG: C19905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 223.68,
        "deltagerr": 2.27,
        "formula": "C19H20N2O2",
        "id": "cpd21144",
        "inchikey": "RPYWXZCFYPVCNQ-RVDMUPIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "DMXB-A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:3.43;1:11:4.46;1:20:-5.42;1:22:-4.80",
        "smiles": "COc1ccc(/C=C2\\CCCN=C2c2cccnc2)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-Conotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-Conotoxin",
            "KEGG: C19906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21145",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "omega-Conotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-pyrrole; Pyrrole",
            "KEGG: C19907",
            "MetaCyc: CPD-13300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.09,
        "deltagerr": 0.69,
        "formula": "C4H5N",
        "id": "cpd21146",
        "inchikey": "KAESVJOAVNADME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 67.0,
        "name": "Pyrrole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.00",
        "pkb": "",
        "smiles": "c1cc[nH]c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-Chamigrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-Chamigrene; (+)-beta-chamigrene",
            "AraCyc: CPD-8241",
            "KEGG: C19908",
            "MaizeCyc: CPD-8241",
            "MetaCyc: CPD-8241",
            "RiceCyc: CPD-8241"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.22,
        "deltagerr": 4.16,
        "formula": "C15H24",
        "id": "cpd21147",
        "inchikey": "WLNGPDPILFYWKF-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-beta-Chamigrene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCCC(C)(C)[C@]12CC=C(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-neuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-neuraminate; N-acetyl-alpha-neuraminate; alpha-N-acetylneuraminate; alpha-Neu5Ac",
            "EcoCyc: CPD0-1122",
            "KEGG: C19909",
            "MetaCyc: CPD0-1122"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.97,
        "deltagerr": 0.64,
        "formula": "C11H18NO9",
        "id": "cpd21148",
        "inchikey": "SQVRNKJHWKZAKO-YRMXFSIDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "N-Acetyl-alpha-neuraminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.65;1:9:13.22;1:11:14.65;1:14:11.11;1:16:14.08;1:19:3.00;1:21:15.75",
        "pkb": "1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.52;1:18:-1.34;1:21:-2.97",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-neuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-beta-neuraminate; N-acetyl-beta-neuraminate; beta-N-acetylneuraminate; beta-Neu5Ac",
            "EcoCyc: CPD0-1123",
            "KEGG: C19910",
            "MetaCyc: CPD0-1123"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -326.4,
        "deltagerr": 1.55,
        "formula": "C11H18NO9",
        "id": "cpd21149",
        "inchikey": "SQVRNKJHWKZAKO-PFQGKNLYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "N-Acetyl-beta-neuraminate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.65;1:9:13.22;1:11:14.65;1:14:11.11;1:16:14.08;1:19:3.00;1:21:15.75",
        "pkb": "1:9:-3.63;1:11:-3.10;1:14:-5.17;1:16:-3.52;1:18:-1.34;1:21:-2.97",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iminodiacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Iminodiacetate; N-(carboxymethyl)-glycine; iminodiacetate; iminodiacetic acid",
            "KEGG: C19911",
            "MetaCyc: CPD-10189"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -101.76,
        "deltagerr": 1.06,
        "formula": "C4H6NO4",
        "id": "cpd21150",
        "inchikey": "NBZBKCUXIYYUSX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "Iminodiacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.12;1:9:2.90",
        "pkb": "1:1:9.63",
        "smiles": "O=C([O-])C[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Arachidonoyl-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Arachidonoyl-phosphatidylethanolamine",
            "KEGG: C19912"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H41NO7PR2",
        "id": "cpd21151",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Arachidonoyl-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:1.90;1:8:15.00",
        "pkb": "1:13:-1.32;1:33:-3.95;1:34:-4.56",
        "smiles": "*OCC(COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-anandamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospho-anandamide",
            "KEGG: C19913"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 177.0,
        "deltagerr": 2.01,
        "formula": "C22H36NO5P",
        "id": "cpd21152",
        "inchikey": "PZPHIQQEQWCEGG-DOFZRALJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.0,
        "name": "Phospho-anandamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.54;1:5:6.56;1:8:15.88",
        "pkb": "1:13:-1.32",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myriocin",
        "abstract_compound": null,
        "aliases": [
            "Name: ISP-1; Myriocin; Thermozymocidin",
            "KEGG: C19914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 198.2,
        "deltagerr": 1.59,
        "formula": "C21H39NO6",
        "id": "cpd21153",
        "inchikey": "ZZIKIHCNFWXKDY-GNTQXERDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.0,
        "name": "Myriocin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:14.61;1:23:13.29;1:25:2.06;1:28:15.24",
        "pkb": "1:17:-7.35;1:22:-3.21;1:23:-3.63;1:27:8.35;1:28:-3.04",
        "smiles": "CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@]([NH3+])(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyrazinoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyrazinecarboxylic acid; Pyrazinoic acid; pyrazine-2-carboxylate; pyrazinecarboxylic acid; pyrazinemonocarboxylic acid; pyrazinoate; pyrazinoic acid",
            "EcoCyc: PYRAZINOIC-ACID",
            "KEGG: C19915",
            "MetaCyc: PYRAZINOIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.86,
        "deltagerr": 1.04,
        "formula": "C5H3N2O2",
        "id": "cpd21154",
        "inchikey": "NIPZZXUFJPQHNH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "Pyrazinoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.62",
        "pkb": "1:3:-3.03;1:6:0.39",
        "smiles": "O=C([O-])c1cnccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Halomon",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene; Halomon",
            "KEGG: C19916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15Br2Cl3",
        "id": "cpd21155",
        "inchikey": "OVLCIYBVQSJPKK-PSASIEDQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Halomon",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(Cl)[C@](Cl)(CBr)CC[C@@H](Br)C(C)(C)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pateamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Pateamine; Pateamine A",
            "KEGG: C19917"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H47N3O4S",
        "id": "cpd21156",
        "inchikey": "DSPNTLCJTJBXTD-IRNRRZNASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.0,
        "name": "Pateamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:2.14;1:22:-6.74;1:34:8.81;1:38:9.51;1:39:-7.52",
        "smiles": "CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H]([NH3+])CC(=O)O[C@@H](C)C/C(C)=C/C=C\\C(=O)O1)=C\\C[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Parkeol",
        "abstract_compound": null,
        "aliases": [
            "Name: Lanost-9(11)-en-3beta-ol; Parkeol; parkeol",
            "KEGG: C19918",
            "MetaCyc: CPD-13879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.92,
        "deltagerr": 9.5,
        "formula": "C30H50O",
        "id": "cpd21157",
        "inchikey": "MLVSYGCURCOSKP-FXCPCPCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Parkeol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:19.55",
        "pkb": "1:18:-0.81",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Safranin",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Basic Red 2; Safranin",
            "KEGG: C19919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 312.1,
        "deltagerr": 2.73,
        "formula": "C20H19ClN4",
        "id": "cpd21158",
        "inchikey": "OARRHUQTFTUEOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Safranin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:6:4.32;1:16:0.41;1:18:-0.25",
        "smiles": "Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diatoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Diatoxanthin; all-trans-Diatoxanthin; diatoxanthin",
            "KEGG: C19920",
            "MetaCyc: CPD-20693"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 225.08,
        "deltagerr": 6.99,
        "formula": "C40H54O2",
        "id": "cpd21159",
        "inchikey": "HNYJHQMUSVNWPV-DRCJTWAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "Diatoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.91;1:40:18.72",
        "pkb": "1:9:-0.83;1:40:-1.43",
        "smiles": "CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diadinoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Diadinoxanthin; Diadinoxanthin A; diadinoxanthin",
            "KEGG: C19921",
            "MetaCyc: CPD-20680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.52,
        "deltagerr": 9.2,
        "formula": "C40H54O3",
        "id": "cpd21160",
        "inchikey": "OGHZCSINIMWCSB-GHIQLMQGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Diadinoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.14;1:42:18.72",
        "pkb": "1:7:-4.28;1:9:-2.74;1:42:-1.17",
        "smiles": "CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c-554",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c-554",
            "KEGG: C19922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21161",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome c-554",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome P-460",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome P-460",
            "KEGG: C19923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21162",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome P-460",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Membrane-associated cytochrome c-552",
        "abstract_compound": null,
        "aliases": [
            "Name: Membrane-associated cytochrome c-552; associated cytochrome c-552",
            "KEGG: C19924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21163",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Membrane-associated cytochrome c-552",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome c-550",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome c-550",
            "KEGG: C19925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21164",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome c-550",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudoazurin",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudoazurin",
            "KEGG: C19926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21165",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pseudoazurin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome b",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome b",
            "KEGG: C19927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21166",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MGD",
        "abstract_compound": null,
        "aliases": [
            "Name: MGD; MPT-GMP; MoO2(OH)Dtpp-mGDP; guanylyl molybdenum cofactor",
            "EcoCyc: CPD-582",
            "MetaCyc: CPD-582"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22MoN10O15P2S2",
        "id": "cpd21167",
        "inchikey": "RQPREYSMTBNTJA-USTSGIOXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 738.0,
        "name": "MGD",
        "notes": [
            "GC"
        ],
        "pka": "1:28:7.82;1:29:10.16;1:31:13.98;1:32:12.46;1:36:3.27;1:38:1.87",
        "pkb": "1:26:0.21;1:27:-0.49;1:31:-3.67;1:32:-3.85",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo](=O)(=O)S3)[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3OC(n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-alpha-Acetyl-L-2,4-diaminobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-acetamido-4-aminobutanoate; N-alpha-Acetyl-L-2,4-diaminobutyrate; N2-acetyl-L-2,4-diaminobutanoate",
            "KEGG: C19929",
            "MetaCyc: CPD-19757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.0,
        "deltagerr": 0.65,
        "formula": "C6H12N2O3",
        "id": "cpd21168",
        "inchikey": "SUUKRBBXVBJLSS-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N-alpha-Acetyl-L-2,4-diaminobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.75;1:7:3.70",
        "pkb": "1:6:9.77;1:11:-1.84",
        "smiles": "CC(=O)N[C@@H](CC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tert-Butylbicyclophosphorothionate",
        "abstract_compound": null,
        "aliases": [
            "Name: TBPS; tert-Butylbicyclophosphorothioic acid; tert-Butylbicyclophosphorothionate",
            "KEGG: C19930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15O3PS",
        "id": "cpd21169",
        "inchikey": "VTBHBNXGFPTBJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "tert-Butylbicyclophosphorothionate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)(C)C12COP(=S)(OC1)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Raucaffrinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (17R,20alpha,21beta)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate; Raucaffrinoline; raucaffrinoline",
            "KEGG: C19931",
            "MetaCyc: CPDMETA-13652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24N2O3",
        "id": "cpd21170",
        "inchikey": "XIMPCXFLDSKALH-VQHWPEDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "Raucaffrinoline",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.41",
        "pkb": "1:7:3.55;1:11:6.53;1:19:-2.62;1:24:-7.10",
        "smiles": "CC(=O)OC1C2C3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perakine",
        "abstract_compound": null,
        "aliases": [
            "Name: (17R,20alpha,21beta)-1,2-didehydro-1-demethyl-17-(acetyloxy)-21-methyl-18-norajmalan-19-al; Perakine; Raucaffrine; perakine; raucaffrine",
            "KEGG: C19932",
            "MetaCyc: CPDMETA-13651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H22N2O3",
        "id": "cpd21171",
        "inchikey": "GDXJMOGWONJRHL-VQHWPEDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Perakine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.49",
        "pkb": "1:7:3.50;1:11:5.91;1:19:-7.78;1:24:-7.00",
        "smiles": "CC(=O)OC1C2C3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prosolanapyrone II",
        "abstract_compound": null,
        "aliases": [
            "Name: Prosolanapyrone II; prosolanapyrone II",
            "KEGG: C19933",
            "MetaCyc: CPD-13654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.55,
        "deltagerr": 2.46,
        "formula": "C18H24O4",
        "id": "cpd21172",
        "inchikey": "FAKIZFXTXMMNRM-JHHIBIJLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Prosolanapyrone II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.77",
        "pkb": "1:7:-4.85;1:9:-2.90;1:10:-7.45",
        "smiles": "C/C=C/C=C/CCCC/C=C/c1cc(OC)c(CO)c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prosolanapyrone III",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxy-2-oxo-6-(1E,7E,9E)-undeca-1,7,9-trien-1-yl-2H-pyran-3-carboxaldehyde; 4-methoxy-2-oxo-6-(1E,7E,9E)-1,7,9-undecatrienyl-2H-pyran-3-carboxaldehyde; Prosolanapyrone III; prosolanapyrone III",
            "KEGG: C19934",
            "MetaCyc: CPD-13656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.62,
        "deltagerr": 2.48,
        "formula": "C18H22O4",
        "id": "cpd21173",
        "inchikey": "KINNIEOBQSTCFI-JHHIBIJLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "Prosolanapyrone III",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.86;1:10:-7.54",
        "smiles": "C/C=C/C=C/CCCC/C=C/c1cc(OC)c(C=O)c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Azide",
        "abstract_compound": null,
        "aliases": [
            "Name: Azide; Azide ion; Hydrazoate; NaN3; Nitrogen ion (N3-); azide; hydrazoic acid; trinitride (1-)",
            "AraCyc: CPD-2841",
            "EcoCyc: CPD-2841",
            "KEGG: C19935",
            "MetaCyc: CPD-2841",
            "PlantCyc: CPD-2841"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "N3",
        "id": "cpd21174",
        "inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 43.0,
        "name": "Azide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:5.09",
        "pkb": "",
        "smiles": "[N-]=[N+]=[N-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate; (9R,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate; (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate; 9(R)-HPOTE",
            "KEGG: C19936",
            "MetaCyc: CPD-13767"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.81,
        "deltagerr": 1.77,
        "formula": "C18H29O4",
        "id": "cpd21175",
        "inchikey": "RWKJTIHNYSIIHW-RWUWUJKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "(9R,10E,12Z,15Z)-9-Hydroperoxyoctadeca-10,12,15-trienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.68;1:22:11.71",
        "pkb": "1:21:-5.09;1:22:-4.24",
        "smiles": "CC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10R,12Z)-10-Hydroperoxy-8,12-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10R)-HPODE; (8E,10R,12Z)-10-Hydroperoxy-8,12-octadecadienoate; (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate; (8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate; 10R-HPODE",
            "KEGG: C19937",
            "MetaCyc: CPD-13769"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 1.45,
        "formula": "C18H31O4",
        "id": "cpd21176",
        "inchikey": "YONQBPOWOZLKHS-HLGVZOAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "(8E,10R,12Z)-10-Hydroperoxy-8,12-octadecadienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.89;1:15:11.71",
        "pkb": "1:14:-5.10;1:15:-4.24",
        "smiles": "CCCCC/C=C\\C[C@H](/C=C/CCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalen-13-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentalen-13-ol; pentalen-13-ol; pentalenol",
            "KEGG: C19938",
            "MetaCyc: CPD-13616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O",
        "id": "cpd21177",
        "inchikey": "UUWZJPBRBCIXLA-ZBFOYUMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "Pentalen-13-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.12",
        "pkb": "1:16:-1.87",
        "smiles": "C[C@@H]1CCC2C(CO)=CC3CC(C)(C)CC321",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalen-13-al",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentalen-13-al; pentalen-13-al; pentalenal",
            "KEGG: C19939",
            "MetaCyc: CPD-13617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O",
        "id": "cpd21178",
        "inchikey": "JWMGZDVPJPOYGL-ZBFOYUMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Pentalen-13-al",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-4.62",
        "smiles": "C[C@@H]1CCC2C(C=O)=CC3CC(C)(C)CC321",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ferredoxin N",
        "abstract_compound": null,
        "aliases": [
            "Name: FdN; Ferredoxin N",
            "KEGG: C19940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21179",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ferredoxin N",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FdI",
        "abstract_compound": null,
        "aliases": [
            "Name: FdI; Ferredoxin I",
            "KEGG: C19941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21180",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "FdI",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha-Hydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha-Dihydroxyolean-12-ene; 11alpha-Hydroxy-beta-amyrin; 11alpha-hydroxy-beta-amyrin",
            "KEGG: C19942",
            "MetaCyc: CPD-13666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.16,
        "deltagerr": 12.64,
        "formula": "C30H50O2",
        "id": "cpd21181",
        "inchikey": "UBUHIKQRNDOKCZ-NRLKWUTFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "11alpha-Hydroxy-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.49;1:32:19.93",
        "pkb": "1:31:-1.05;1:32:-0.43",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Oxo-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Oxo-beta-amyrin; 11-oxo-beta-amyrin; 3beta-Hydroxyolean-12-en-11-one",
            "KEGG: C19943",
            "MetaCyc: CPD-13667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.15,
        "deltagerr": 12.64,
        "formula": "C30H48O2",
        "id": "cpd21182",
        "inchikey": "UKAIYBGRLWQHDQ-VCUIEPQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "11-Oxo-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.78;1:31:19.49",
        "pkb": "1:31:-0.84;1:32:-5.10",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-HSA; 3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione; 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione; Secophenol",
            "KEGG: C19944",
            "MetaCyc: CPD-13708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.85,
        "deltagerr": 3.51,
        "formula": "C19H24O3",
        "id": "cpd21183",
        "inchikey": "ZWXONJFCJAGEBA-BXWFABGCSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione",
        "notes": [
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        "pka": "1:21:9.82",
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        "source": "Primary Database"
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        "abbreviation": "3-Oxo-5,6-dehydrosuberyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-7-carboxy-3-oxohept-5-enoyl-CoA; 3-Oxo-5,6-dehydrosuberyl-CoA; 3-oxo-5,6-dehydrosuberyl-CoA; 3-oxo-5,6-didehydrosuberyl-CoA",
            "AraCyc: CPD0-2364",
            "CornCyc: CPD0-2364",
            "EcoCyc: CPD0-2364",
            "KEGG: C19945",
            "MetaCyc: CPD0-2364"
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 935.0,
        "name": "3-Oxo-5,6-dehydrosuberyl-CoA",
        "notes": [
            "GC"
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        "pka": "1:24:3.17;1:34:0.92;1:35:5.94;1:49:0.83;1:59:3.90",
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    },
    {
        "abbreviation": "3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-3,8-dioxooct-5-enoyl-CoA; 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde; 3-oxo-5,6-dehydrosuberyl-CoA semialdehyde; 3-oxo-5,6-didehydrosuberyl-CoA semialdehyde",
            "EcoCyc: CPDMETA-13650",
            "KEGG: C19946",
            "MetaCyc: CPDMETA-13650"
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        "mass": 919.0,
        "name": "3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde",
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    },
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        "abbreviation": "dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose",
            "KEGG: C19947",
            "MetaCyc: CPD-13783"
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        "charge": -1,
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        "id": "cpd21186",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose",
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            "EQ",
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        "pka": "1:9:10.02;1:13:14.18;1:20:3.18;1:24:1.73;1:30:12.67;1:35:13.55",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose",
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        "aliases": [
            "Name: dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose; dTDP-D-ravidosamine",
            "KEGG: C19948",
            "MetaCyc: CPD-13784"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 3.16,
        "formula": "C18H30N3O14P2",
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        "inchikey": "IJJNPDQFXCRKOA-ZESIZBGXSA-M",
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        "linked_compound": null,
        "mass": 575.0,
        "name": "dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose",
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        "pka": "1:9:9.98;1:13:14.18;1:20:3.18;1:24:1.73;1:30:12.66;1:35:13.54",
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        "source": "Primary Database"
    },
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        "abbreviation": "Acromelic acid A",
        "abstract_compound": null,
        "aliases": [
            "Name: Acromelic acid A",
            "KEGG: C19949"
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        "deltagerr": 2.31,
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        "mass": 310.0,
        "name": "Acromelic acid A",
        "notes": [
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            "EQU"
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        "source": "Primary Database"
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        "abbreviation": "Samandarine",
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            "Name: Samandarine",
            "KEGG: C19950"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 305.0,
        "name": "Samandarine",
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        "pka": "1:20:18.56",
        "pkb": "1:6:9.02;1:20:-1.24;1:22:-7.76",
        "smiles": "C[C@@]12[C@H]3CC[C@]4(C)C[C@@H](O)C[C@H]4[C@@H]3CC[C@@H]1C[C@H]1[NH2+]C[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Samandarone",
        "abstract_compound": null,
        "aliases": [
            "Name: Samandarone",
            "KEGG: C19951"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Samandarone",
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        "pka": "",
        "pkb": "1:5:9.01;1:19:-7.22;1:22:-7.91",
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        "source": "Primary Database"
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        "abbreviation": "HT-2 Toxin",
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        "aliases": [
            "Name: HT-2 Toxin",
            "KEGG: C19952"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 424.0,
        "name": "HT-2 Toxin",
        "notes": [
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        "pka": "1:7:14.51;1:19:12.98",
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        "smiles": "CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochalasin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S,13E,16R,21E)-7-Hydroxy-16-methyl-10-phenyl-24-oxa[14]cytochalasa-6(12),13,21-triene-1,20,23-trione; Cytochalasin A",
            "KEGG: C19953"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 477.0,
        "name": "Cytochalasin A",
        "notes": [
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        "pka": "1:8:13.07;1:13:14.25",
        "pkb": "1:10:-5.44;1:13:-3.15;1:18:-8.42;1:27:-6.97",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochalasin B",
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        "aliases": [
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            "KEGG: C19954",
            "MetaCyc: CPD-20745"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 479.0,
        "name": "Cytochalasin B",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Phomopsin A",
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            "KEGG: C19955"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 788.0,
        "name": "Phomopsin A",
        "notes": [
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        "pka": "1:12:11.25;1:15:10.39;1:17:8.47;1:39:12.56;1:45:14.83;1:50:1.77;1:53:4.58",
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        "smiles": "C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)C(C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\\C)CC)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neoilludin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Neoilludin A",
            "KEGG: C19956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.02,
        "deltagerr": 4.18,
        "formula": "C15H22O6",
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        "mass": 298.0,
        "name": "Neoilludin A",
        "notes": [
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        "pka": "1:14:13.89;1:15:12.63;1:17:13.40;1:19:15.22;1:21:14.39",
        "pkb": "1:10:-9.00;1:14:-3.34;1:15:-3.79;1:17:-3.35;1:19:-2.83;1:21:-3.31",
        "smiles": "C[C@]1(CO)[C@H](O)C2=C(C(=O)[C@](C)(O)C3(CC3)[C@@]2(C)O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fasciculol E",
        "abstract_compound": null,
        "aliases": [
            "Name: Fasciculol E",
            "KEGG: C19957"
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        "charge": 0,
        "comprised_of": null,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 723.0,
        "name": "Fasciculol E",
        "notes": [
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        "pka": "1:22:14.20;1:29:15.45;1:31:12.42;1:43:18.10;1:47:13.65;1:51:14.78",
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    },
    {
        "abbreviation": "Fasciculol F",
        "abstract_compound": null,
        "aliases": [
            "Name: Fasciculol F",
            "KEGG: C19958"
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        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.0,
        "name": "Fasciculol F",
        "notes": [
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        "pka": "1:18:13.48;1:28:18.10;1:32:14.03;1:36:15.44;1:42:12.13;1:47:14.74",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Orellanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Orellanine",
            "KEGG: C19959"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H6N2O6",
        "id": "cpd21198",
        "inchikey": "JEWWXPOUSBVQKG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Orellanine",
        "notes": [
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        "pka": "1:15:6.69;1:16:12.85;1:17:5.42;1:18:9.24",
        "pkb": "1:7:-0.21;1:14:-1.03;1:15:-6.49;1:16:-6.20;1:17:-6.20;1:18:-6.49",
        "smiles": "[O-]c1cc[n+]([O-])c(-c2c([O-])c(O)cc[n+]2[O-])c1O",
        "source": "Primary Database"
    },
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        "abbreviation": "dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-3-keto-6-deoxy--alphaD-galactose; TDP-3-oxo-6-deoxy--alphaD-galactose; dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose; dTDP-3-dehydro-6-deoxy-alpha-D-galactose; dTDP-3-oxo-6-deoxy--alphaD-galactose; dTDP-6-deoxy-D-xylo-hex-3-ulose; dTDP-6-deoxy-D-xylo-hexos-3-ulose; dTDP-6-deoxy-alpha-D-xylohex-3-ulose",
            "KEGG: C19960",
            "MetaCyc: CPD-13845"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -456.35,
        "deltagerr": 1.46,
        "formula": "C16H22N2O15P2",
        "id": "cpd21199",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose",
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            "EQ",
            "EQU"
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        "pka": "1:9:9.95;1:13:14.02;1:20:3.18;1:24:1.73;1:30:11.52;1:35:12.50",
        "pkb": "1:13:-3.24;1:30:-4.31;1:35:-3.96",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-beta-L-altrose; UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine; UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine; UDP-4-amino-4,6-dideoxy-beta-L-AltNAc; UDP-4-amino-4,6-dideoxy-beta-N-acetyl-L-altropyranose-",
            "KEGG: C19961",
            "MetaCyc: CPD-10751"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -410.0,
        "deltagerr": 1.53,
        "formula": "C17H27N4O15P2",
        "id": "cpd21200",
        "inchikey": "FUUMLYWEEZBCQR-NAGKVERXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 590.0,
        "name": "UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.79;1:10:9.75;1:14:13.63;1:20:3.18;1:24:1.74;1:30:12.19;1:33:14.25",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.35;1:36:8.74",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H]([NH3+])[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-cis-Retinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-cis-Retinol; 13-cis-retinol; Neovitamin A",
            "KEGG: C19962",
            "MetaCyc: CPD-13550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 354.28,
        "deltagerr": 2.53,
        "formula": "C20H30O",
        "id": "cpd21201",
        "inchikey": "FPIPGXGPPPQFEQ-HWCYFHEPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "13-cis-Retinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.44",
        "pkb": "1:21:-2.17",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\CO)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tuberculosinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Tuberculosinol; halima-5(6),13-dien-15-ol; tuberculosinol",
            "KEGG: C19963",
            "MetaCyc: CPD-10117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.27,
        "deltagerr": 1.95,
        "formula": "C20H34O",
        "id": "cpd21202",
        "inchikey": "VHFDWNJLUATPID-PBLKKJIZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "Tuberculosinol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:16.33",
        "pkb": "1:19:-2.22",
        "smiles": "C/C(=C\\CO)CC[C@@]1(C)C2CCCC(C)(C)C2=CC[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13S)-Isotuberculosinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (13S)-Isotuberculosinol; (13S)-edaxadiene; (13S)-isotuberculosinol; (13S)-nosyberkol; nosyberkol",
            "KEGG: C19964",
            "MetaCyc: CPD-13850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.94,
        "deltagerr": 1.95,
        "formula": "C20H34O",
        "id": "cpd21203",
        "inchikey": "TXBORCBWDUAHAC-JQERWDHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "(13S)-Isotuberculosinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.20",
        "pkb": "1:21:-1.40",
        "smiles": "C=C[C@@](C)(O)CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-4-Deoxy-delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-4-Deoxy-delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc; beta-D-4-deoxy-delta4,5-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp; beta-D-4-deoxy-delta4,5-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp; unsaturated gellan tetrasaccharide",
            "KEGG: C19965",
            "MetaCyc: CPD-13187"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -295.56,
        "deltagerr": 1.46,
        "formula": "C24H37O20",
        "id": "cpd21204",
        "inchikey": "JMDPLHPAGLYHCI-PQVUBFRASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.0,
        "name": "beta-D-4-Deoxy-delta4-GlcA-(1->4)-beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.89;1:19:14.25;1:20:12.70;1:24:13.74;1:28:12.30;1:41:11.20;1:42:13.23;1:44:3.01",
        "pkb": "1:9:-3.95;1:19:-3.69;1:20:-3.95;1:24:-3.68;1:28:-3.95;1:41:-4.39;1:42:-3.95",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc; beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp; beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp",
            "KEGG: C19966",
            "MetaCyc: CPD-13188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -187.4,
        "deltagerr": 0.9,
        "formula": "C18H32O15",
        "id": "cpd21205",
        "inchikey": "CWVRQJBCBCTFLT-CIVPZROJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.0,
        "name": "beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.82;1:10:14.06;1:11:12.40;1:15:13.59;1:19:11.96;1:27:12.83;1:32:11.21;1:33:13.20",
        "pkb": "1:6:-3.65;1:10:-3.68;1:11:-3.95;1:15:-3.68;1:19:-3.95;1:27:-3.66;1:32:-4.39;1:33:-3.95",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Oxo-dGTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate; 8-Oxo-dGTP; 8-Oxodeoxyguanosine triphosphate; 8-hydroxydeoxyguanosine 5'-triphosphate",
            "EcoCyc: 8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT",
            "KEGG: C19967",
            "MetaCyc: 8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -722.72,
        "deltagerr": 2.76,
        "formula": "C10H13N5O14P3",
        "id": "cpd21206",
        "inchikey": "BUZOGVVQWCXXDP-VPENINKCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "8-Oxo-dGTP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.01;1:7:7.79;1:18:14.01;1:22:3.20;1:26:0.89;1:29:2.51;1:30:7.18",
        "pkb": "1:12:3.94;1:18:-3.24",
        "smiles": "Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Oxo-dGMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxy-7,8-dihydro-8-oxo-5'-guanylate; 8-Hydroxydeoxyguanosine 5'-monophosphate; 8-Oxo-dGMP; 8-oxo-7,8-dihydro-2'-dGMP; 8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-monophosphate; 8-oxo-dGMP; 8-oxo-deoxyguanosine-monophosphate",
            "AraCyc: CPD-12365",
            "EcoCyc: CPD-12365",
            "KEGG: C19968",
            "MetaCyc: CPD-12365",
            "PlantCyc: CPD-12365"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -331.66,
        "deltagerr": 2.84,
        "formula": "C10H12N5O8P",
        "id": "cpd21207",
        "inchikey": "AQIVLFLYHYFRKU-VPENINKCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "8-Oxo-dGMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.22;1:7:7.57;1:14:16.65;1:18:14.01;1:21:1.22;1:22:6.24",
        "pkb": "1:10:-4.49;1:12:3.82;1:14:-9.09;1:18:-3.24",
        "smiles": "Nc1nc(=O)c2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-dATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-2'-deoxyadenosine 5'-triphosphate; 2-Hydroxy-dATP; 2-hydroxydeoxyadenosine 5'-triphosphate",
            "EcoCyc: 2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE",
            "KEGG: C19969",
            "MetaCyc: 2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -557.06,
        "deltagerr": 1.63,
        "formula": "C10H13N5O13P3",
        "id": "cpd21208",
        "inchikey": "UOACBPRDWRDEHJ-KVQBGUIXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "2-Hydroxy-dATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.30;1:25:1.35;1:28:2.55;1:29:7.42;1:31:13.41",
        "pkb": "1:9:0.72;1:14:-1.62;1:31:-8.26",
        "smiles": "Nc1nc(O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-dAMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-dAMP; 2-hydroxy-2'-deoxyadenosine 5'-monophosphate; 2-hydroxy-dAMP",
            "KEGG: C19970",
            "MetaCyc: CPD-13852"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.96,
        "deltagerr": 0.81,
        "formula": "C10H12N5O7P",
        "id": "cpd21209",
        "inchikey": "GEQDRKVFKBSPSW-KVQBGUIXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "2-Hydroxy-dAMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:19.42;1:17:14.09;1:20:1.52;1:21:6.26;1:23:13.31",
        "pkb": "1:9:0.91;1:14:-1.62;1:15:-6.81;1:17:-3.24;1:23:-8.26",
        "smiles": "Nc1nc(O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2,4-bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,4-bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose; UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose",
            "KEGG: C19971"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -429.9,
        "deltagerr": 1.69,
        "formula": "C19H28N4O16P2",
        "id": "cpd21210",
        "inchikey": "KCAODEOZHCZEBC-SXTUWYCGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.0,
        "name": "UDP-2,4-bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.64;1:10:9.70;1:14:13.68;1:20:3.18;1:24:1.74;1:30:12.12;1:33:14.26;1:36:13.12",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.36",
        "smiles": "CC(=O)N[C@H]1[C@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose",
            "KEGG: C19972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.66,
        "deltagerr": 1.01,
        "formula": "C10H18N2O5",
        "id": "cpd21211",
        "inchikey": "NRXWTRNYICXMBF-SGZWNVLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.66;1:6:13.52;1:9:14.06;1:12:13.05",
        "pkb": "1:1:-4.23;1:4:-4.65;1:9:-3.35;1:14:-1.77;1:17:-1.14",
        "smiles": "CC(=O)N[C@H]1[C@H](C)O[C@H](O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-Caryophyllene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-Caryophyllene; (+)-beta-caryophyllene",
            "KEGG: C19973",
            "MetaCyc: CPD-13785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd21212",
        "inchikey": "NPNUFJAVOOONJE-IOMPXFEGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-beta-Caryophyllene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC/C=C(\\C)CC[C@H]2[C@H]1CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Caryolan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Caryolan-1-ol; (+)-caryolan-1-ol; (1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol",
            "KEGG: C19974",
            "MetaCyc: CPD-13786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd21213",
        "inchikey": "FUQAYSQLAOJBBC-MXYBEHONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(+)-Caryolan-1-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-0.19",
        "smiles": "CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxepin-2(3H)-ylideneacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxepin-2(3H)-ylideneacetyl-CoA; 2-oxepin-2(3H)-ylideneacetyl-CoA; oxepin-CoA",
            "EcoCyc: CPD0-2363",
            "KEGG: C19975",
            "MetaCyc: CPD0-2363"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -743.23,
        "deltagerr": 4.75,
        "formula": "C29H38N7O18P3S",
        "id": "cpd21214",
        "inchikey": "ZQZCWPBSHHYCMM-INZOJRBRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "2-Oxepin-2(3H)-ylideneacetyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C1\\CC=CC=CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valinopine",
        "abstract_compound": null,
        "aliases": [
            "Name: Valinopine",
            "KEGG: C19976"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.85,
        "deltagerr": 1.1,
        "formula": "C10H15NO6",
        "id": "cpd21215",
        "inchikey": "OEZFTGUQNATVAL-SVRRBLITSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "Valinopine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.14;1:10:3.23;1:13:2.58",
        "pkb": "1:6:10.75",
        "smiles": "CC(C)[C@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Clitidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Chrytidine; Clitidine",
            "KEGG: C19977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.67,
        "deltagerr": 3.39,
        "formula": "C11H14N2O6",
        "id": "cpd21216",
        "inchikey": "FYEBWHCXONMZDU-ZYUZMQFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "Clitidine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.79;1:16:12.57;1:17:13.94;1:18:2.31",
        "pkb": "1:7:10.94;1:10:-4.39;1:15:-2.98;1:16:-3.78;1:17:-3.66",
        "smiles": "[NH2+]=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sclerocitrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Sclerocitrin",
            "KEGG: C19978"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H18O17",
        "id": "cpd21217",
        "inchikey": "SVYYSNVOFSSGHF-VYMFFPAYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 726.0,
        "name": "Sclerocitrin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.71;1:11:2.11;1:18:6.22;1:20:15.91;1:39:5.45;1:48:9.41;1:51:2.71;1:52:12.49",
        "pkb": "1:7:-6.41;1:18:-7.02;1:39:-7.24;1:48:-6.01;1:52:-3.97",
        "smiles": "O=C1O/C(=C(/C(=O)[O-])c2ccc(O)cc2)C([O-])=C1C1=CC(=O)[C@]2(O)[C@H]1[C@H]1C(=O)O[C@H]3CC(=O)[C@@H]2[C@]31C1=C([O-])/C(=C(\\C(=O)[O-])c2ccc(O)cc2)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ustalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Ustalic acid",
            "KEGG: C19979"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -0.25,
        "deltagerr": 3.45,
        "formula": "C19H12O6",
        "id": "cpd21218",
        "inchikey": "KEGGPAWMZOAQMC-RYOQUFEFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "Ustalic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.66;1:11:4.38",
        "pkb": "1:1:-4.77;1:4:-6.15",
        "smiles": "O=C([O-])/C(=C1\\OCO\\C1=C(/C(=O)[O-])c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Domesticine",
        "abstract_compound": null,
        "aliases": [
            "Name: Domesticine",
            "KEGG: C19980"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H20NO4",
        "id": "cpd21219",
        "inchikey": "ZMNSHBTYBQNBPV-ZDUSSCGKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "Domesticine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.91",
        "pkb": "1:11:6.74;1:18:-5.17;1:19:-4.90;1:22:-5.43;1:24:-6.06",
        "smiles": "COc1cc2c3c(c1O)-c1cc4c(cc1C[C@@H]3[NH+](C)CC2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gloriosine",
        "abstract_compound": null,
        "aliases": [
            "Name: Gloriosine; N-Deacetyl-N-formylcolchicine",
            "KEGG: C19981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.51,
        "deltagerr": 5.1,
        "formula": "C21H23NO6",
        "id": "cpd21220",
        "inchikey": "HDSXDWASQCHADG-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "Gloriosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.57;1:25:15.25",
        "pkb": "1:11:-4.75;1:12:-5.14;1:13:-4.29;1:22:-5.59;1:23:-6.33;1:27:-0.92",
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC=O)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gelsedine",
        "abstract_compound": null,
        "aliases": [
            "Name: (Spiro(3H-indole-3,7'(6'H)-(3,) (6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one,) 2'-ethyl-2',3',3'a, 4',8',8'a-hexahydro-1-methoxy-; Gelsedine",
            "KEGG: C19982"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25N2O3",
        "id": "cpd21221",
        "inchikey": "LDBVYQSHIPCQPT-CTSQFDBHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "Gelsedine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-5.19;1:16:-7.00;1:18:-4.42;1:21:11.29",
        "smiles": "CC[C@H]1[NH2+][C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Conhydrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-Conhydrine; (+)-conhydrine; (R-(R*,S*))-alpha-Ethyl-2-piperidinemethanol; Conhydrine; conhydrine; oxyconine",
            "KEGG: C19983",
            "PlantCyc: CPD-9428"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 143.77,
        "deltagerr": 2.11,
        "formula": "C8H18NO",
        "id": "cpd21222",
        "inchikey": "VCCAAURNBULZRR-HTQZYQBOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "Conhydrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.61",
        "pkb": "1:6:9.98;1:10:-2.97",
        "smiles": "CC[C@@H](O)[C@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerberin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Acetylneriifolin; Cerberin",
            "KEGG: C19984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -250.13,
        "deltagerr": 9.97,
        "formula": "C32H48O9",
        "id": "cpd21223",
        "inchikey": "UYQMTWMXBKEHJQ-IVHDSYOHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.0,
        "name": "Cerberin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.13;1:35:7.18",
        "pkb": "1:3:-5.00;1:8:-3.81;1:10:-3.62;1:27:0.24;1:33:-4.35;1:38:-6.63;1:41:-7.26",
        "smiles": "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nantenine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nantenine",
            "KEGG: C19985"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22NO4",
        "id": "cpd21224",
        "inchikey": "WSVWKHTVFGTTKJ-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "Nantenine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-6.14;1:9:-5.64;1:14:6.98;1:21:-4.74;1:23:-5.21",
        "smiles": "COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[NH+](C)CC2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Convalloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Convalloside",
            "KEGG: C19986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -460.55,
        "deltagerr": 12.96,
        "formula": "C35H52O15",
        "id": "cpd21225",
        "inchikey": "CAYUJEAJKPLCAV-TZOZDROWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.0,
        "name": "Convalloside",
        "notes": [
            "GC"
        ],
        "pka": "1:19:7.18;1:27:14.24;1:43:14.88;1:45:13.75;1:46:11.94;1:48:13.15;1:49:12.48",
        "pkb": "1:25:0.27;1:27:-3.19;1:43:-3.68;1:45:-3.68;1:46:-3.95;1:48:-3.65;1:49:-3.95",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleandrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Oleandrin",
            "KEGG: C19987"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -250.13,
        "deltagerr": 9.97,
        "formula": "C32H47O9",
        "id": "cpd21226",
        "inchikey": "MXYVSMXLKFVUHZ-XYXFTTADSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "Oleandrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:6.82;1:26:14.13;1:35:13.16",
        "pkb": "1:23:-6.61;1:26:-3.20;1:28:-4.33;1:30:-4.98;1:35:-3.58;1:36:-3.79;1:41:-7.23",
        "smiles": "CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](c6cc(=O)o[cH-]6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Strophanthidin",
        "abstract_compound": null,
        "aliases": [
            "Name: Corchoside A aglycon; Strophanthidin",
            "KEGG: C19988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -179.82,
        "deltagerr": 12.52,
        "formula": "C23H32O6",
        "id": "cpd21227",
        "inchikey": "ODJLBQGVINUMMR-HZXDTFASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "Strophanthidin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:7.18;1:27:14.06;1:28:15.30",
        "pkb": "1:23:-6.67;1:25:0.27;1:27:-3.19;1:28:-2.73;1:29:-7.34",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxine B",
            "KEGG: C19989"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -191.3,
        "deltagerr": 9.68,
        "formula": "C33H46NO8",
        "id": "cpd21228",
        "inchikey": "XMZFIBDTPOUHMW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.0,
        "name": "Taxine B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:19.67;1:36:13.69;1:41:12.96;1:42:14.61",
        "pkb": "1:19:-6.27;1:25:-7.75;1:26:8.70;1:36:-3.39;1:38:-7.15;1:41:-3.59;1:42:-3.39",
        "smiles": "C=C1C(OC(=O)CC(c2ccccc2)[NH+](C)C)CCC2(C)C(O)C(OC(C)=O)C3=C(C)C(=O)CC(O)(C(O)C12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aconine",
        "abstract_compound": null,
        "aliases": [
            "Name: Aconine; Jesaconine",
            "KEGG: C19990"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H42NO9",
        "id": "cpd21229",
        "inchikey": "SQMGCPHFHQGPIF-JIOYIOPFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "Aconine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.93;1:25:14.43;1:27:14.93;1:31:12.44;1:35:13.06",
        "pkb": "1:11:9.45;1:13:-4.74;1:24:-3.61;1:25:-3.41;1:27:-3.02;1:28:-4.14;1:31:-3.70;1:35:-3.76",
        "smiles": "CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(O)[C@H]1[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Euphornin",
        "abstract_compound": null,
        "aliases": [
            "Name: Euphornin",
            "KEGG: C19991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H44O9",
        "id": "cpd21230",
        "inchikey": "BRVXVMOWTHQKHC-LVYIKVSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "Euphornin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:13.43",
        "pkb": "1:21:-6.81;1:25:-7.16;1:28:-7.59;1:30:-3.49;1:34:-6.38",
        "smiles": "CC(=O)OC1CC(OC(C)=O)C(C)(C)/C=C\\C(C)C(OC(C)=O)C2(O)CC(C)C(OC(=O)c3ccccc3)C2/C=C/1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rhodojaponin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6,14-diacetate, (2beta,3beta,6beta,14R)-; Rhodojaponin I",
            "KEGG: C19992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H36O8",
        "id": "cpd21231",
        "inchikey": "BQXZYRJBFJGDSL-MCFSDBFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "Rhodojaponin I",
        "notes": [
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        ],
        "pka": "1:24:14.89;1:26:14.28;1:28:13.02",
        "pkb": "1:15:-6.71;1:24:-2.94;1:26:-3.08;1:27:-4.21;1:28:-3.65;1:31:-7.31",
        "smiles": "CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Virol A",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol; Virol A",
            "KEGG: C19993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.55,
        "deltagerr": 9.37,
        "formula": "C17H24O2",
        "id": "cpd21232",
        "inchikey": "UYZBGAFJAALREV-WHLLTAFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "Virol A",
        "notes": [
            "GC"
        ],
        "pka": "1:17:16.45;1:18:17.80",
        "pkb": "1:17:-2.16;1:18:-1.58",
        "smiles": "CCCCC[C@H](O)/C=C/C=C/C#CC#CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Virol B",
        "abstract_compound": null,
        "aliases": [
            "Name: (8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol; Virol B",
            "KEGG: C19994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.01,
        "deltagerr": 9.33,
        "formula": "C17H26O2",
        "id": "cpd21233",
        "inchikey": "OZXJUTMPBYVTKB-IFCKCIONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "Virol B",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.59;1:17:16.46",
        "pkb": "1:10:-3.41;1:17:-2.16",
        "smiles": "CCCCCCC/C=C\\[C@H](O)C#CC#CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Microcystin RR",
        "abstract_compound": null,
        "aliases": [
            "Name: Microcystin RR",
            "KEGG: C19995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -247.89,
        "deltagerr": 6.4,
        "formula": "C49H75N13O12",
        "id": "cpd21234",
        "inchikey": "JIGDOBKZMULDHS-XGTBLUFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1037.0,
        "name": "Microcystin RR",
        "notes": [
            "GC"
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        "pka": "1:2:13.94;1:16:13.02;1:57:2.99;1:58:3.61",
        "pkb": "1:61:-1.31;1:64:12.16;1:69:-0.71;1:72:11.59",
        "smiles": "C=C1C(=O)N[C@H](C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)[O-])CCC(=O)N1C",
        "source": "Primary Database"
    },
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        "abbreviation": "Microcystin RA",
        "abstract_compound": null,
        "aliases": [
            "Name: Microcystin RA",
            "KEGG: C19996"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 5.49,
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        "id": "cpd21235",
        "inchikey": "RVBWUYJOJNTTSZ-WOWYITLLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 952.0,
        "name": "Microcystin RA",
        "notes": [
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        ],
        "pka": "1:2:14.00;1:8:12.66;1:16:13.40;1:23:12.20;1:57:2.99;1:58:3.60",
        "pkb": "1:63:-1.01;1:66:11.68",
        "smiles": "C=C1C(=O)N[C@H](C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)[O-])CCC(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Microcystin YR",
        "abstract_compound": null,
        "aliases": [
            "Name: Microcystin YR",
            "KEGG: C19997"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 5.66,
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        "inchikey": "OWHASZQTEFAUJC-TVNHHEDJSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1044.0,
        "name": "Microcystin YR",
        "notes": [
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        ],
        "pka": "1:2:14.04;1:16:13.40;1:23:12.36;1:57:2.97;1:58:3.58;1:75:9.50",
        "pkb": "1:66:-1.01;1:69:11.73;1:75:-5.96",
        "smiles": "C=C1C(=O)N[C@H](C)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@@H](C(=O)[O-])[C@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)[O-])CCC(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anatoxin a(s)",
        "abstract_compound": null,
        "aliases": [
            "Name: Anatoxin a(s); Anatoxin-A(S); Phosphoric acid, mono[(5S)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydro-1H-imidazol-1-yl] monomethyl ester",
            "KEGG: C19998"
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        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 1.87,
        "formula": "C7H18N4O4P",
        "id": "cpd21237",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Anatoxin a(s)",
        "notes": [
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        ],
        "pka": "1:8:18.69;1:14:0.69",
        "pkb": "1:2:8.63;1:7:7.75;1:8:-5.09",
        "smiles": "COP(=O)([O-])ON1C(N)=[NH+]C[C@@H]1C[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cylindrospermopsin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cylindrospermopsin; cylindrospermopsin",
            "KEGG: C19999",
            "MetaCyc: CPD-18452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd21238",
        "inchikey": "LHJPHMKIGRLKDR-VDPNAHCISA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Cylindrospermopsin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.74;1:19:8.73;1:24:13.75;1:26:-1.42",
        "pkb": "1:8:10.86;1:12:-2.13;1:24:-3.50",
        "smiles": "C[C@H]1[C@@H](OS(=O)(=O)[O-])C[C@@H]2C[C@H]([C@@H](O)c3cc(=O)[nH]c(=O)[nH]3)[NH+]=C3NC[C@H]1N32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Onchidal",
        "abstract_compound": null,
        "aliases": [
            "Name: Onchidal; [E,(+)]-2-[(E)-2-Acetoxyethenyl]-4-(2,2-dimethyl-6-methylenecyclohexyl)-2-butenal",
            "KEGG: C20000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 199.01,
        "deltagerr": 2.11,
        "formula": "C17H24O3",
        "id": "cpd21239",
        "inchikey": "BEKQPDFPPJFVJP-AHSQCEKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "Onchidal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-7.93;1:18:-4.81",
        "smiles": "C=C1CCCC(C)(C)C1C/C=C(C=O)\\C=C\\OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CTX 3C",
        "abstract_compound": null,
        "aliases": [
            "Name: CTX 3C; Ciguatoxin 3C; Ciguatoxin CTX 3C",
            "KEGG: C20001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1022.0,
        "name": "CTX 3C",
        "notes": [
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            "EQ"
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        "pka": "1:65:13.60;1:71:14.15;1:73:12.92",
        "pkb": "1:8:-3.51;1:40:-4.22;1:47:-4.53;1:52:-4.94;1:65:-3.33;1:68:-3.91;1:71:-3.31;1:73:-3.65",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ciguatoxin 4A",
        "abstract_compound": null,
        "aliases": [
            "Name: CTX 4A; Ciguatoxin 4A; Scaritoxin",
            "KEGG: C20002"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 1060.0,
        "name": "Ciguatoxin 4A",
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        "pka": "1:21:12.92;1:71:14.15;1:76:13.60",
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        "smiles": "C=C/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C=CC6O[C@@H]7C[C@@H](O)[C@]8(C)O[C@@H]9C[C@H](C)C[C@@H]%10O[C@H]%11[C@H](C[C@H]%10O[C@H]9C[C@H]8O[C@H]7C/C=C/CC6O[C@H]5C=C[C@H]4O[C@H]3[C@H](O)[C@H]2O1)O[C@@H]1[C@@H](C)[C@H](C)[C@]2(CCCO2)O[C@H]1[C@@H](O)[C@@H]%11C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caribbean ciguatoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: C-CTX 1; Caribbean ciguatoxin 1",
            "KEGG: C20003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H92O19",
        "id": "cpd21242",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1140.0,
        "name": "Caribbean ciguatoxin 1",
        "notes": [
            "GC",
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        "pka": "1:70:14.55;1:71:11.30;1:72:15.23;1:76:13.48;1:78:14.00",
        "pkb": "1:7:-3.71;1:46:-4.70;1:50:-4.20;1:70:-3.41;1:71:-4.42;1:72:-2.76;1:76:-3.31;1:78:-3.31",
        "smiles": "C[C@@H]1C[C@@H]2O[C@@H]3C[C@H](O)[C@]4(C)O[C@@H]5CC[C@@H]6O[C@](O)(CO)CC[C@@]6(C)O[C@@]5(C)C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C/C=C/C[C@H]5O[C@H]6C=C[C@H]7O[C@H]8C[C@H]9OCC[C@H](O)C[C@@H]9O[C@@H]8C[C@@H]7O[C@@H]6C/C=C\\[C@@H]5O[C@@H]4C[C@@H](O)[C@]3(C)O[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gambierol",
        "abstract_compound": null,
        "aliases": [
            "Name: Gambierol",
            "KEGG: C20004"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 16.33,
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        "id": "cpd21243",
        "inchikey": "GKLILONDTZZKRF-DOZYUNSMSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.0,
        "name": "Gambierol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:15.98;1:48:13.40;1:54:14.03",
        "pkb": "1:7:-3.92;1:18:-4.55;1:19:-4.96;1:26:-4.23;1:34:-3.51;1:40:-2.37;1:48:-3.41;1:54:-3.31",
        "smiles": "C=CC/C=C\\C=C/C1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinophysistoxin 4",
        "abstract_compound": null,
        "aliases": [
            "Name: DTX-4; Dinophysistoxin 4",
            "KEGG: C20005"
        ],
        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 12.46,
        "formula": "C66H101O30S3",
        "id": "cpd21244",
        "inchikey": "HGVSCTOLRDBUGU-YATGJHGASA-K",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 1472.0,
        "name": "Dinophysistoxin 4",
        "notes": [
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        "pka": "1:32:12.32;1:42:-1.59;1:51:14.29;1:53:13.30;1:55:-2.11;1:58:-2.63;1:61:12.90;1:85:13.71",
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        "smiles": "C=C1C(O)C2OC3(CCC(/C=C/C(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)OC/C(C)=C/C=C/CCOC(=O)C/C=C/CCC(O)CC(CC(O)C(OS(=O)(=O)[O-])C(O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acanthifolicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acanthifolic acid; Acanthifolicin",
            "KEGG: C20006"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -345.96,
        "deltagerr": 14.64,
        "formula": "C44H67O13S",
        "id": "cpd21245",
        "inchikey": "PBZVIYIWLYRXNM-ZGRMKTROSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.0,
        "name": "Acanthifolicin",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:11:13.47;1:33:3.66;1:34:13.96;1:40:12.95;1:45:14.46",
        "pkb": "1:3:-3.83;1:11:-3.47;1:34:-3.89;1:40:-3.58;1:45:-3.19;1:52:-5.00;1:57:-4.37",
        "smiles": "C=C1[C@@H](C(O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4C[C@@]5(C)S[C@H]5[C@@]5(O[C@H](C[C@@](C)(O)C(=O)[O-])CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caribenolide I",
        "abstract_compound": null,
        "aliases": [
            "Name: Caribenolide I",
            "KEGG: C20007"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -281.0,
        "deltagerr": 3.91,
        "formula": "C33H52O11",
        "id": "cpd21246",
        "inchikey": "NCSDSPZVIVCVMZ-RQZCQDPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "Caribenolide I",
        "notes": [
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        "pka": "1:12:16.44;1:20:14.70;1:35:13.79;1:38:14.22;1:39:10.23;1:40:13.30",
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        "smiles": "C=C1C(O)CC(=O)C(C)/C(C)=C/CC(O)C2(O)OC(CCC2O)CC2CCC(O2)C(CCCC)OC(=O)C(C)C(O)C2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hoffmanniolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Hoffmanniolide",
            "KEGG: C20008"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd21247",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 878.0,
        "name": "Hoffmanniolide",
        "notes": [
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        "pka": "1:19:13.41;1:20:12.68;1:23:-1.74;1:29:15.66;1:31:14.30;1:32:14.80;1:53:13.86;1:54:15.21",
        "pkb": "1:19:-3.62;1:20:-3.68;1:29:-2.76;1:31:-3.19;1:32:-3.18;1:53:-3.34;1:54:-3.17",
        "smiles": "C=C(C/C(C)=C/C(O)CC(C)CC1CC/C=C\\CCCC(O)/C=C/CCC(O)C(O)/C=C/C(=O)O1)CC(O)C(O)C[C@H]1O[C@@H](CC(O)CCO)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iriomoteolide 1a",
        "abstract_compound": null,
        "aliases": [
            "Name: Iriomoteolide 1a; Iriomoteolide-1a",
            "KEGG: C20009"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H46O7",
        "id": "cpd21248",
        "inchikey": "LZLQZSMXUGFMJF-OMEQKXGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "Iriomoteolide 1a",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.57;1:20:13.56;1:31:15.28;1:32:10.85",
        "pkb": "1:4:-4.38;1:18:-1.23;1:20:-3.78;1:31:-2.68;1:32:-4.61;1:35:-6.91",
        "smiles": "C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\\C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anatibant",
        "abstract_compound": null,
        "aliases": [
            "Name: Anatibant; LF 16-0687",
            "KEGG: C20010"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H37Cl2N6O5S",
        "id": "cpd21249",
        "inchikey": "XUHBBTKJWIBQMY-MHZLTWQESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 710.0,
        "name": "Anatibant",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:14.12;1:32:14.89",
        "pkb": "1:10:4.20;1:35:-1.44;1:36:-3.98;1:43:-9.95;1:44:10.94",
        "smiles": "Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(N)=[NH2+])cc4)c3Cl)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homoyessotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Homoyessotoxin; Yessotoxin, 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-",
            "KEGG: C20011"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -606.69,
        "deltagerr": 19.37,
        "formula": "C56H82O21S2",
        "id": "cpd21250",
        "inchikey": "RVOXLHZDVJPIKK-SMEADMTJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1156.0,
        "name": "Homoyessotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:60:13.67;1:65:-1.59;1:72:12.82;1:77:-2.25",
        "pkb": "1:2:-4.87;1:25:-3.61;1:26:-4.05;1:33:-4.43;1:60:-3.41;1:72:-3.72",
        "smiles": "C=CCC(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCCOS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pectenotoxin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: 43-Deoxypectenotoxin 1; PTX 2; Pectenotoxin 2",
            "KEGG: C20012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H70O14",
        "id": "cpd21251",
        "inchikey": "PTKFEDGHUVZLPL-LLUYWJARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.0,
        "name": "Pectenotoxin 2",
        "notes": [
            "GC"
        ],
        "pka": "1:11:10.22;1:12:12.97;1:41:18.66;1:60:13.87",
        "pkb": "1:11:-4.89;1:12:-3.68;1:17:-4.10;1:29:-3.67;1:34:-4.88;1:43:-4.46;1:60:-3.65",
        "smiles": "C/C1=C\\[C@H](C)C[C@@]2(C)CC[C@@H](O2)[C@@]23CC[C@@](C)(C[C@@H](O2)[C@H]2O[C@](C)(CC2=O)[C@@H](O)[C@@H]2CC[C@@]4(CCC[C@H](O4)[C@@H](C)C(=O)O[C@@H]4C[C@@H]([C@@]5(O)OCC[C@@H](C)[C@H]5O)O[C@@H]4/C=C/1)O2)O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brevetoxin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: Brevetoxin B1",
            "KEGG: C20013"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -529.54,
        "deltagerr": 21.42,
        "formula": "C52H74NO17S",
        "id": "cpd21252",
        "inchikey": "LUNOZQKEODBLAF-BTMAFXPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1017.0,
        "name": "Brevetoxin B1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:13.81;1:63:15.15;1:69:-1.09",
        "pkb": "1:2:-4.05;1:10:-4.85;1:28:-3.61;1:32:-3.31;1:44:-4.41;1:68:-0.10",
        "smiles": "C=C(C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\\[C@H]4O[C@H]3C[C@H]2O1)C(=O)NCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brevetoxin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: Brevetoxin B2",
            "KEGG: C20014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H79NO17S",
        "id": "cpd21253",
        "inchikey": "JQZZSWFXESQFCL-BRWIRKPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1033.0,
        "name": "Brevetoxin B2",
        "notes": [
            "GC"
        ],
        "pka": "1:32:13.83;1:68:15.46;1:71:1.71",
        "pkb": "1:2:-4.21;1:28:-3.72;1:32:-3.31;1:44:-4.71;1:68:-2.60;1:70:8.45",
        "smiles": "CC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)C/C=C\\[C@H]9O[C@H]%10C[C@H]%11O[C@H](CC(CO)CS(=O)CC([NH3+])C(=O)[O-])C[C@H](O)[C@]%11(C)O[C@@H]%10C[C@@H]9O[C@@H]8C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Brevetoxin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-; Brevetoxin C",
            "KEGG: C20015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -436.33,
        "deltagerr": 21.39,
        "formula": "C49H69ClO14",
        "id": "cpd21254",
        "inchikey": "LLWZTLRNRYPFBO-BLKWTHGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "Brevetoxin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:13.84;1:63:16.74",
        "pkb": "1:2:-4.53;1:10:-4.94;1:12:-3.91;1:28:-3.50;1:32:-3.31;1:44:-4.22",
        "smiles": "CC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)C/C=C\\[C@H]9O[C@H]%10C[C@H]%11OC(CC(=O)CCl)C[C@H](O)[C@]%11(C)OC%10CC9O[C@@H]8C[C@]7(C)O[C@]6(C)CCC5OC4C[C@]3(C)OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemibrevetoxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Hemibrevetoxin B",
            "KEGG: C20016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -150.89,
        "deltagerr": 6.46,
        "formula": "C28H42O7",
        "id": "cpd21255",
        "inchikey": "HINDCSLBLBWIIV-HWFPZXRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.0,
        "name": "Hemibrevetoxin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.74;1:29:14.34",
        "pkb": "1:6:-3.56;1:7:-4.31;1:13:-5.06;1:21:-4.64;1:24:-3.99;1:28:-3.22;1:29:-3.21",
        "smiles": "C=C/C=C\\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Satratoxin H",
        "abstract_compound": null,
        "aliases": [
            "Name: Satratoxin H",
            "KEGG: C20017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H36O9",
        "id": "cpd21256",
        "inchikey": "MUACSCLQRGEGOE-MOCAONITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "Satratoxin H",
        "notes": [
            "GC"
        ],
        "pka": "1:22:17.05;1:35:13.18;1:37:14.25",
        "pkb": "1:7:-3.75;1:16:-7.12;1:20:-4.24;1:28:-6.53;1:33:-4.73;1:35:-3.57;1:37:-3.19",
        "smiles": "CC1=C[C@H]2O[C@@H]3CC4OC(=O)/C=C/C=C/[C@@]5([C@H](C)O)OCC/C(=C\\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gonyautoxin 5",
        "abstract_compound": null,
        "aliases": [
            "Name: GTX5; Gonyautoxin 5; Gonyautoxin V; Toxin B1",
            "KEGG: C20018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17N7O7S",
        "id": "cpd21257",
        "inchikey": "DKSWNSVDGRTTOF-HGRQIUPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 379.0,
        "name": "Gonyautoxin 5",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.77;1:17:12.67;1:20:6.74;1:23:-1.57",
        "pkb": "1:1:-4.58;1:9:-7.55;1:14:8.38;1:15:9.04;1:16:-4.52;1:17:-4.52",
        "smiles": "[NH2+]=C1N[C@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@]23N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gonyautoxin 6",
        "abstract_compound": null,
        "aliases": [
            "Name: GTX6; Gonyautoxin 6; Gonyautoxin VI; Toxin B2",
            "KEGG: C20019"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N7O8S",
        "id": "cpd21258",
        "inchikey": "DBXAGQPGOYIAAE-HGRQIUPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.0,
        "name": "Gonyautoxin 6",
        "notes": [
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        ],
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        "pkb": "1:9:-5.54;1:14:8.55;1:15:6.35;1:16:-4.52;1:17:-4.52",
        "smiles": "N=C1N(O)[C@@H](COC(=O)[N-]S(=O)(=O)[O-])[C@@H]2NC(=[NH2+])N[C@]23N1CCC3(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gonyautoxin 8",
        "abstract_compound": null,
        "aliases": [
            "Name: GTX8; Gonyautoxin 8; Gonyautoxin VIII; Protogonyautoxin II; Toxin C2",
            "KEGG: C20020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N7O11S2",
        "id": "cpd21259",
        "inchikey": "OANUWNOUBPRCJT-NNSMWTFNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "Gonyautoxin 8",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.85;1:17:11.73;1:20:6.73;1:23:-1.38;1:28:-2.03",
        "pkb": "1:1:-4.73;1:14:8.12;1:15:8.71;1:16:-4.95;1:17:-4.95",
        "smiles": "[NH2+]=C1N[C@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CC(OS(=O)(=O)[O-])C(O)(O)[C@]23N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decarbamoylsaxitoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Decarbamoylsaxitoxin",
            "KEGG: C20021"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N6O3",
        "id": "cpd21260",
        "inchikey": "VRRIYZJUSNMZMP-PJPYAQQDSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Decarbamoylsaxitoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.78;1:17:12.67;1:18:15.05",
        "pkb": "1:1:-4.31;1:9:-7.63;1:14:9.32;1:15:8.71;1:16:-4.52;1:17:-4.52;1:18:-2.78",
        "smiles": "[NH2+]=C1N[C@H]2[C@H](CO)NC(=[NH2+])N3CCC(O)(O)[C@]23N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decarbamoylgonyautoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Decarbamoylgonyautoxin 1",
            "KEGG: C20022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16N6O8S",
        "id": "cpd21261",
        "inchikey": "AXKNFGCPJPRVCA-WVBYAZCYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "Decarbamoylgonyautoxin 1",
        "notes": [
            "GC"
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        "pka": "1:16:9.85;1:17:11.72;1:19:14.26;1:22:-1.89",
        "pkb": "1:1:-4.90;1:9:-7.91;1:14:8.65;1:15:6.12;1:16:-4.95;1:17:-4.95;1:19:-3.12",
        "smiles": "N=C1N(O)[C@@H](CO)[C@@H]2NC(=[NH2+])N[C@]23N1C[C@@H](OS(=O)(=O)[O-])C3(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prorocentrolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Prorocentrolide",
            "KEGG: C20023"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -249.56,
        "deltagerr": 5.93,
        "formula": "C56H86NO13",
        "id": "cpd21262",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 979.0,
        "name": "Prorocentrolide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.32;1:46:13.59;1:65:13.96;1:66:13.20;1:68:12.74;1:69:14.37;1:70:14.82",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Prorocentrolide B",
        "abstract_compound": null,
        "aliases": [
            "Name: Prorocentrolide B",
            "KEGG: C20024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -403.9,
        "deltagerr": 6.01,
        "formula": "C56H85NO17S",
        "id": "cpd21263",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1075.0,
        "name": "Prorocentrolide B",
        "notes": [
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        "pka": "1:46:13.86;1:65:13.03;1:66:12.59;1:68:13.41;1:69:15.26;1:70:14.69;1:73:-1.67",
        "pkb": "1:23:8.58;1:46:-3.41;1:65:-3.68;1:66:-3.58;1:68:-3.58;1:69:-3.22;1:70:-3.22",
        "smiles": "C=C1CCCC2OC(CC3=CC4/C(C)=C/CC(C)CC(/C=C(\\C)C(O)C5CC(O)C(O)C(CCC(O)/C=C/C(C)=C/CCC6=[NH+]CCC(C3)C64C)O5)OC(=O)CC3OC(C(O)C1)C(O)C3OS(=O)(=O)[O-])CC(O)C2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gymnodimine",
        "abstract_compound": null,
        "aliases": [
            "Name: GYM A; Gymnodimine; Gymnodimine A",
            "KEGG: C20025"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H46NO4",
        "id": "cpd21264",
        "inchikey": "DVXZVCNEGRKLMW-NEYXJGFOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "Gymnodimine",
        "notes": [
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        "pka": "1:22:14.65;1:23:13.49",
        "pkb": "1:21:-4.22;1:22:-2.96;1:28:-6.84;1:36:8.69",
        "smiles": "CC1=C[C@@H](C2=C(C)[C@@H]3/C=C(\\C)[C@@H](O)CC[C@@H]4C[C@@H](C)[C@@H](O4)/C(C)=C/CCC4=[NH+]CCC[C@@]43CC2)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-Deoxytetrodotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-Deoxytetrodotoxin",
            "KEGG: C20026"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N3O7",
        "id": "cpd21265",
        "inchikey": "XXUFXWUHBMGUMY-FDOMXQSUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "11-Deoxytetrodotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.65;1:17:12.56;1:19:13.05;1:20:12.05;1:21:10.42",
        "pkb": "1:11:-3.59;1:13:9.66;1:16:-4.76;1:17:-4.27;1:19:-3.68;1:20:-3.97;1:21:-4.84",
        "smiles": "C[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@H](O)[NH+]=C(N)N[C@]1(C2O)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isodomoic acid A",
        "abstract_compound": null,
        "aliases": [
            "Name: Isodomoic acid A",
            "KEGG: C20027"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -3.81,
        "deltagerr": 2.41,
        "formula": "C15H19NO6",
        "id": "cpd21266",
        "inchikey": "DDAJBUQQWFXHDM-UUYKTWPLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Isodomoic acid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.68;1:15:4.21;1:20:4.84",
        "pkb": "1:3:11.59",
        "smiles": "C/C(=C/C/C=C(\\C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ostreocin D",
        "abstract_compound": null,
        "aliases": [
            "Name: Ostreocin D",
            "KEGG: C20028"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C127H220N3O53",
        "id": "cpd21267",
        "inchikey": "QJZSVGZHSZCZHY-YNRYLGGCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2633.0,
        "name": "Ostreocin D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.03;1:73:12.72;1:117:10.94;1:118:13.33;1:147:12.31;1:154:14.35;1:157:13.69",
        "pkb": "1:23:-3.65;1:35:9.17;1:73:-3.64;1:117:-4.56;1:118:-3.97;1:147:-3.65;1:154:-3.65;1:157:-3.64",
        "smiles": "C=C(/C=C\\C[C@@H](O)[C@@H](O)[C@H](O)C/C=C/C=C\\[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@H]([C@H](O)[C@H](O)CC[C@H](O)/C=C/[C@H](C)[C@@H](O)C[C@]3(O)O[C@H](C(O)[C@@H](O)CCCCCCC[C@@]45C[C@@H](C)C[C@@](C)(O4)[C@@H](CCCCCCC[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@H]4O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C@H](O)CC[C@H](O)C(=O)N/C=C/C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]4O)O5)C[C@@H](O)[C@H]3O)C[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]1O[C@H](/C=C\\[C@@H](O)[C@H](O)C[C@@H]2C[C@@H]3C[C@H](O2)[C@@H](CC[C@H]2O[C@H](C[NH3+])C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eledoisin",
        "abstract_compound": null,
        "aliases": [
            "Name: Eledoisin",
            "KEGG: C20029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -405.84,
        "deltagerr": 7.11,
        "formula": "C54H85N13O15S",
        "id": "cpd21268",
        "inchikey": "AYLPVIWBPZMVSH-FCKMLYJASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1187.0,
        "name": "Eledoisin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.56;1:15:11.92;1:19:10.13;1:30:12.29;1:34:3.69;1:37:13.33;1:40:12.81",
        "pkb": "1:29:11.04",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dermorphin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dermorphin",
            "KEGG: C20030"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 254.72,
        "deltagerr": 3.47,
        "formula": "C40H51N8O10",
        "id": "cpd21269",
        "inchikey": "FHZPGIUBXYVUOY-VWGYHWLBSA-O",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.0,
        "name": "Dermorphin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.21;1:11:13.14;1:14:12.52;1:28:13.71;1:32:11.68;1:44:12.12;1:58:9.80",
        "pkb": "1:7:-5.96;1:16:7.72;1:58:-5.96",
        "smiles": "C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pumiliotoxin 251D",
        "abstract_compound": null,
        "aliases": [
            "Name: PTX 251D; Pumiliotoxin 251D",
            "KEGG: C20031"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 40.46,
        "deltagerr": 2.89,
        "formula": "C16H30NO",
        "id": "cpd21270",
        "inchikey": "OKTQTXDNHCOLHT-AJKPHIATSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "Pumiliotoxin 251D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.36",
        "pkb": "1:5:10.15;1:17:-3.08",
        "smiles": "CCCC[C@@H](C)/C=C1\\C[NH+]2CCC[C@H]2[C@@](C)(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Batrachotoxinin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Batrachotoxinin A",
            "KEGG: C20032"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H36NO5",
        "id": "cpd21271",
        "inchikey": "ZKCSFQZJDZSMCH-FMZFLZIJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "Batrachotoxinin A",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.02;1:22:13.84;1:26:14.96",
        "pkb": "1:19:-4.10;1:20:-6.16;1:21:-4.49;1:22:-3.30;1:26:-2.83;1:27:8.31",
        "smiles": "C[C@H](O)C1=CC[C@@]23OCC[NH+](C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pumiliotoxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Pumiliotoxin A",
            "KEGG: C20033"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 27.27,
        "deltagerr": 2.98,
        "formula": "C19H34NO2",
        "id": "cpd21272",
        "inchikey": "CUBVJLHFQCEJGM-SZIIBLSRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "Pumiliotoxin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.36;1:21:18.05",
        "pkb": "1:5:10.19;1:11:-3.08;1:21:-1.46",
        "smiles": "CC[C@H](O)/C(C)=C/C[C@@H](C)/C=C1\\C[NH+]2CCC[C@H]2[C@@](C)(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allopumiliotoxin 267A",
        "abstract_compound": null,
        "aliases": [
            "Name: Allopumiliotoxin 267A",
            "KEGG: C20034"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 0.62,
        "deltagerr": 2.81,
        "formula": "C16H30NO2",
        "id": "cpd21273",
        "inchikey": "LWXKAVPXEDNHLL-VRUXTKGDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "Allopumiliotoxin 267A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.50;1:12:13.10",
        "pkb": "1:5:9.60;1:10:-3.49;1:12:-3.51",
        "smiles": "CCCC[C@@H](C)/C=C1\\C[NH+]2CCC[C@H]2[C@@](C)(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arenobufagin",
        "abstract_compound": null,
        "aliases": [
            "Name: Arenobufagin",
            "KEGG: C20035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -169.28,
        "deltagerr": 9.67,
        "formula": "C24H32O6",
        "id": "cpd21274",
        "inchikey": "JGDCRWYOMWSTFC-AZGSIFHYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "Arenobufagin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.30;1:20:14.04;1:29:13.06",
        "pkb": "1:19:-1.36;1:20:-3.25;1:27:-6.89;1:28:-8.17;1:29:-3.62",
        "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Marinobufagenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Marinobufagenin; Marinobufagin",
            "KEGG: C20036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H32O5",
        "id": "cpd21275",
        "inchikey": "JMNQTHQLNRILMH-OBBGIPBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "Marinobufagenin",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.22;1:23:15.32",
        "pkb": "1:20:-4.23;1:21:-3.12;1:23:-2.73;1:29:-6.92",
        "smiles": "C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Bungarotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-BTX; alpha-Bungarotoxin",
            "KEGG: C20037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C338H529N97O105S11",
        "id": "cpd21276",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-Bungarotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Bungarotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Bungarotoxin",
            "KEGG: C20038"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21277",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-Bungarotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dendrotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Dendrotoxin",
            "KEGG: C20039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21278",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dendrotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fasciculin",
        "abstract_compound": null,
        "aliases": [
            "Name: Fasciculin",
            "KEGG: C20040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21279",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fasciculin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calciseptine",
        "abstract_compound": null,
        "aliases": [
            "Name: Calciseptine",
            "KEGG: C20041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C299H476N90O87S10",
        "id": "cpd21280",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calciseptine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cardiotoxin III",
        "abstract_compound": null,
        "aliases": [
            "Name: CTX 3; Cardiotoxin III; Cytotoxin D1 (Naja naja atra)",
            "KEGG: C20042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C299H485N79O77S10",
        "id": "cpd21281",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cardiotoxin III",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taicatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Taicatoxin",
            "KEGG: C20043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21282",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Taicatoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enanthotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Enanthotoxin; Oenanthotoxin",
            "KEGG: C20044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.91,
        "deltagerr": 9.42,
        "formula": "C17H22O2",
        "id": "cpd21283",
        "inchikey": "UPXPHJXYZGEBCW-SRFVWEJJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "Enanthotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.62;1:19:15.57",
        "pkb": "1:11:-1.22;1:19:-2.55",
        "smiles": "CCC[C@@H](O)CC/C=C/C=C/C#CC#C/C=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Verruculogen",
        "abstract_compound": null,
        "aliases": [
            "Name: TR 1; TR 1 toxin; Verruculogen; verruculogen",
            "KEGG: C20045",
            "MetaCyc: CPD-15259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H33N3O7",
        "id": "cpd21284",
        "inchikey": "LRXYHMMJJCTUMY-GWXUGYLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "Verruculogen",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.84;1:27:13.53;1:28:10.13",
        "pkb": "1:21:-5.40;1:25:-7.43;1:26:-4.92;1:27:-3.80;1:28:-4.93;1:32:-4.44",
        "smiles": "COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mollicellin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Mollicellin C",
            "KEGG: C20046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.55,
        "deltagerr": 3.95,
        "formula": "C22H20O8",
        "id": "cpd21285",
        "inchikey": "RPSLZGPKLQLZGH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Mollicellin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.26;1:22:10.06",
        "pkb": "1:7:-3.78;1:17:-6.15;1:19:-6.90;1:22:-3.92;1:23:-4.98;1:26:-7.41;1:30:-7.90",
        "smiles": "COc1c(O)c2c(c(C)c1C(=O)C=C(C)C)Oc1c(C=O)c(O)cc(C)c1C(=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adolapin",
        "abstract_compound": null,
        "aliases": [
            "Name: Adolapin",
            "KEGG: C20047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21286",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Adolapin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Apamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Apamin; Apamine",
            "KEGG: C20048"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -649.6,
        "deltagerr": 13.65,
        "formula": "C79H134N31O24S4",
        "id": "cpd21287",
        "inchikey": "YVIIHEKJCKCXOB-TUCDZDCPSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2025.0,
        "name": "Apamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:74:3.64",
        "pkb": "1:14:7.71;1:60:10.19;1:91:-0.71;1:94:11.60;1:131:6.69;1:135:-1.31;1:138:12.19",
        "smiles": "CC(C)C[C@@H]1NC(=O)C(C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C2CSSCC(C(=O)NC(CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)[C@H](CSSCC([NH3+])C(=O)NC(CC(N)=O)C(=O)N2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mast cell degranulating peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: MCD; MCD peptide; Mast cell degranulating peptide; Mo-molybdopterin cytosine dinucleotide; MoO2(OH)Dtpp-mCDP; MoO2-molybdopterin cytosine dinucleotide; cytidylyl molybdenum cofactor; molybdopterin cytosine dinucleotide",
            "EcoCyc: CPD0-1882",
            "KEGG: C20049",
            "MetaCyc: CPD0-1882"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22MoN8O15P2S2",
        "id": "cpd21288",
        "inchikey": "KGCKMLSJAXDKBP-RRNIHQQDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "Mast cell degranulating peptide",
        "notes": [
            "GC"
        ],
        "pka": "1:21:17.61;1:26:7.82;1:28:14.03;1:29:12.56;1:33:1.83;1:35:3.20",
        "pkb": "1:21:-3.10;1:22:4.34;1:25:0.10;1:28:-3.66;1:29:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]4Nc5nc(N)[nH]c(=O)c5N[C@H]4C4=C3S[Mo](=O)(=O)S4)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polisteskinin JT",
        "abstract_compound": null,
        "aliases": [
            "Name: Polisteskinin JT",
            "KEGG: C20050"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -278.24,
        "deltagerr": 8.62,
        "formula": "C60H95N20O14",
        "id": "cpd21289",
        "inchikey": "IQYXIVGCMIDGBR-WRBAKOPXSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1316.0,
        "name": "Polisteskinin JT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:87:3.39",
        "pkb": "1:47:-1.33;1:50:11.49;1:65:-0.34;1:67:7.77;1:69:11.98;1:82:-0.83;1:85:12.46",
        "smiles": "C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mandaratoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mandaratoxin",
            "KEGG: C20051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21290",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mandaratoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Philanthotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Philanthotoxin",
            "KEGG: C20052"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 358.19,
        "deltagerr": 2.82,
        "formula": "C23H44N5O3",
        "id": "cpd21291",
        "inchikey": "VRQNABCCOFCGJL-NRFANRHFSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "Philanthotoxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.20;1:11:15.80;1:25:13.05",
        "pkb": "1:7:-5.96;1:16:10.52;1:20:6.80;1:24:9.76;1:26:-3.89;1:31:-1.72",
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tertiapin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tertiapin",
            "KEGG: C20053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C106H180N34O23S5",
        "id": "cpd21292",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tertiapin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Latrotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-LTX; alpha-Latrotoxin",
            "KEGG: C20054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21293",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-Latrotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iberiotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: IbTX; Iberiotoxin",
            "KEGG: C20055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C179H274N50O55S7",
        "id": "cpd21294",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Iberiotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agitoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: AgTX 1; Agitoxin 1",
            "KEGG: C20056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C169H284N52O47S7",
        "id": "cpd21295",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Agitoxin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Margatoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Margatoxin; MgTX",
            "KEGG: C20057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C178H286N52O50S7",
        "id": "cpd21296",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Margatoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Leiurotoxin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Leiurotoxin I; Scyllatoxin",
            "KEGG: C20058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C142H243N45O39S7",
        "id": "cpd21297",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Leiurotoxin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Samandenone",
        "abstract_compound": null,
        "aliases": [
            "Name: Samandenone",
            "KEGG: C20059"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34NO2",
        "id": "cpd21298",
        "inchikey": "YVWOGPJZTKNLJO-BYXPGVIDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "Samandenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.45",
        "pkb": "1:6:9.01;1:18:-7.76;1:22:-5.11",
        "smiles": "CC(C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H]5[NH2+]C[C@H](O5)[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephalostatin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephalostatin 1",
            "KEGG: C20060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H74N2O10",
        "id": "cpd21299",
        "inchikey": "HHBSFXFIMWLBAI-QEEYNDHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "Cephalostatin 1",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.26;1:20:13.05;1:22:12.57;1:60:13.50;1:65:14.85",
        "pkb": "1:18:-3.08;1:20:-3.61;1:22:-3.71;1:31:1.52;1:34:-1.61;1:53:-4.36;1:60:-3.61;1:65:-3.00",
        "smiles": "C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=CC[C@@H]5[C@H](C)[C@@]6(OC[C@]45C(=O)C[C@@H]3[C@@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@](C)(CO)C[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ritterazine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ritterazine A",
            "KEGG: C20061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.76,
        "deltagerr": 23.47,
        "formula": "C54H76N2O10",
        "id": "cpd21300",
        "inchikey": "FHCSEAYKGLTPDJ-YBTWLSCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "Ritterazine A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.87;1:38:14.68;1:45:14.26;1:46:15.17;1:57:13.80",
        "pkb": "1:14:-3.70;1:23:1.52;1:26:-1.61;1:38:-3.00;1:39:-4.36;1:45:-3.12;1:46:-2.86;1:57:-3.20",
        "smiles": "CC1[C@H]2[C@H](C[C@]3(C(=O)C[C@H]4C3CC[C@H]3Cc5nc6c(nc5C[C@@]34C)C[C@@H]3C[C@H](O)C4C5=C[C@@H]7O[C@]8(CC[C@](C)(O)CO8)[C@@H](C)[C@]7(O)[C@@]5(C)[C@H](O)CC4[C@@]3(C)C6)[C@@]2(C)O)O[C@]12CCC(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA; 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; 2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl-CoA",
            "EcoCyc: CPD0-2362",
            "KEGG: C20062",
            "MetaCyc: CPD0-2362"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -775.03,
        "deltagerr": 5.49,
        "formula": "C29H38N7O18P3S",
        "id": "cpd21301",
        "inchikey": "ZTMHVINYLDVBNO-FOGVYBFTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12C=CC=CC1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bestoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bestoxin",
            "KEGG: C20063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21302",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bestoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kappa-Hefutoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: kappa-Hefutoxin 1",
            "KEGG: C20064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C105H156N38O36S4",
        "id": "cpd21303",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "kappa-Hefutoxin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Maurotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: MTX; Maurotoxin",
            "KEGG: C20065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C145H232N46O46S8",
        "id": "cpd21304",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Maurotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Slotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Slotoxin",
            "KEGG: C20066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C177H281N47O50S7",
        "id": "cpd21305",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Slotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Stromatoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Stromatoxin 1; Stromatoxin-1",
            "KEGG: C20067"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21306",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Stromatoxin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Abrin",
            "KEGG: C20068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21307",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Abrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charybdotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Charybdotoxin",
            "KEGG: C20069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C176H277N57O55S7",
        "id": "cpd21308",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charybdotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xestoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Xestoquinone; XQN; Xestoquinone",
            "KEGG: C20073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O4",
        "id": "cpd21309",
        "inchikey": "HDONDRKCXFRHQQ-FQEVSTJZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Xestoquinone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-2.89;1:21:-8.38;1:22:-7.10;1:23:-9.18",
        "smiles": "C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Megascoliakinin",
        "abstract_compound": null,
        "aliases": [
            "Name: Megascoliakinin",
            "KEGG: C20077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21310",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Megascoliakinin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Pompilidotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-PMTX; alpha-Pompilidotoxin",
            "KEGG: C20078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21311",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-Pompilidotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Pompilidotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-PMTX; beta-Pompilidotoxin",
            "KEGG: C20079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21312",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-Pompilidotoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bombolitin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Bombolitin I",
            "KEGG: C20080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21313",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bombolitin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vespakinin M",
        "abstract_compound": null,
        "aliases": [
            "Name: Vespakinin M",
            "KEGG: C20081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21314",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Vespakinin M",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudaminic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-Bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid; 5,7-bis(acetamido)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid; 5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid; 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-nonulosonate; 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-nonulosonic acid; Pseudaminic acid; pseudaminate; pseudaminic acid",
            "KEGG: C20082",
            "MetaCyc: CPD-10754"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.71,
        "deltagerr": 1.04,
        "formula": "C13H21N2O8",
        "id": "cpd21315",
        "inchikey": "ZJOSXOOPEBJBMC-LJRWBPDUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "Pseudaminic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.88;1:9:13.38;1:11:14.32;1:14:11.11;1:16:14.97;1:19:3.16",
        "pkb": "1:11:-3.10;1:14:-5.17;1:16:-2.88;1:18:-1.64;1:23:-1.04",
        "smiles": "CC(=O)N[C@@H]([C@H](C)O)[C@@H]1O[C@](O)(C(=O)[O-])C[C@H](O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-pseudaminic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-pseudaminate; CMP-pseudaminic acid",
            "KEGG: C20083",
            "MetaCyc: CPD-10755"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -568.4,
        "deltagerr": 3.26,
        "formula": "C22H32N5O15P",
        "id": "cpd21316",
        "inchikey": "XTZJKGIMUFZFBV-STPXTTIVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.0,
        "name": "CMP-pseudaminic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.28;1:16:13.94;1:20:1.41;1:26:12.85;1:29:12.33;1:31:14.53;1:42:3.02",
        "pkb": "1:10:4.15;1:15:-3.79;1:16:-3.66;1:31:-3.10",
        "smiles": "CC(=O)N[C@@H]([C@H](C)O)[C@@H]1O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Contulakin G",
        "abstract_compound": null,
        "aliases": [
            "Name: Contulakin G; Contulakin-G",
            "KEGG: C20084"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -1143.49,
        "deltagerr": 11.54,
        "formula": "C88H139N20O37",
        "id": "cpd21317",
        "inchikey": "UTQHLYJFMFKSGI-UBINZTMLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2068.0,
        "name": "Contulakin G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:4.11;1:45:9.35;1:58:11.86;1:104:3.63;1:113:3.15;1:126:11.16",
        "pkb": "1:45:-5.96;1:50:9.98;1:56:10.47",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)C(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Botrocetin",
        "abstract_compound": null,
        "aliases": [
            "Name: Botrocetin",
            "KEGG: C20085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21318",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Botrocetin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crotalase",
        "abstract_compound": null,
        "aliases": [
            "Name: Crotalase",
            "KEGG: C20086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21319",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Crotalase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Crotalocytin",
        "abstract_compound": null,
        "aliases": [
            "Name: Crotalocytin",
            "KEGG: C20087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21320",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Crotalocytin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Echistatin",
        "abstract_compound": null,
        "aliases": [
            "Name: Echistatin",
            "KEGG: C20088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C217H341N71O74S9",
        "id": "cpd21321",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Echistatin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gabonase",
        "abstract_compound": null,
        "aliases": [
            "Name: Gabonase; Okinaxobin II",
            "KEGG: C20089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21322",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Gabonase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toxin omega-Aga-IA",
        "abstract_compound": null,
        "aliases": [
            "Name: Omega-Aga-IA; Toxin omega-Aga-IA",
            "KEGG: C20090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21323",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Toxin omega-Aga-IA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toxin omega-Aga-IIIA",
        "abstract_compound": null,
        "aliases": [
            "Name: Omega-Aga-IIIA; Toxin omega-Aga-IIIA",
            "KEGG: C20091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21324",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Toxin omega-Aga-IIIA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Toxin omega-Aga-IVA",
        "abstract_compound": null,
        "aliases": [
            "Name: Omega-Aga-IVA; Toxin omega-Aga-IVA",
            "KEGG: C20092"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21325",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Toxin omega-Aga-IVA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Argiopinin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Argiopinin I",
            "KEGG: C20093"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -61.27,
        "deltagerr": 4.65,
        "formula": "C36H66N12O6",
        "id": "cpd21326",
        "inchikey": "PASGEHUZOLMKLZ-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.0,
        "name": "Argiopinin I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.84;1:7:15.48;1:54:9.28",
        "pkb": "1:32:8.51;1:45:7.88;1:48:-0.79;1:51:12.09;1:54:-5.64",
        "smiles": "C[N+](C)(CCCCC([NH3+])C(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)C([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Argiopinin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Argiopinin II",
            "KEGG: C20094"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -103.52,
        "deltagerr": 4.38,
        "formula": "C35H64N12O6",
        "id": "cpd21327",
        "inchikey": "FYFIQPOMCZFNLW-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "Argiopinin II",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.84;1:52:9.18",
        "pkb": "1:32:8.50;1:36:9.90;1:45:7.88;1:48:-0.79;1:51:12.09;1:52:-5.64",
        "smiles": "C[NH+](CCCCC([NH3+])C(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)C([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Argiopinin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Argiopinin III",
            "KEGG: C20095"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -71.72,
        "deltagerr": 4.1,
        "formula": "C31H57N11O5",
        "id": "cpd21328",
        "inchikey": "ONYMEUPDKAAGRV-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 659.0,
        "name": "Argiopinin III",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.83;1:44:9.25",
        "pkb": "1:27:10.58;1:31:8.45;1:41:-0.79;1:44:-5.64;1:46:7.85;1:47:12.10",
        "smiles": "NC(=[NH2+])NCCCC([NH3+])C(=O)NCCC[NH2+]CCC[NH2+]CCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudoargiopinin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudoargiopinin I",
            "KEGG: C20096"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -21.79,
        "deltagerr": 4.65,
        "formula": "C36H66N12O5",
        "id": "cpd21329",
        "inchikey": "UNHFNVOAPLSORH-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.0,
        "name": "Pseudoargiopinin I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.83;1:7:15.17;1:13:15.69",
        "pkb": "1:44:-0.79;1:47:8.59;1:48:7.91;1:51:12.09",
        "smiles": "C[N+](C)(CCCCC([NH3+])C(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12)CCCNC(=O)C([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pseudoargiopinin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Pseudoargiopinin III",
            "KEGG: C20097"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 221.94,
        "deltagerr": 1.54,
        "formula": "C19H28N5O3",
        "id": "cpd21330",
        "inchikey": "OGOAWQZTZZGJEU-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "Pseudoargiopinin III",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.78;1:7:15.37;1:12:16.59;1:26:15.98",
        "pkb": "1:10:-3.36;1:22:10.20;1:27:-2.36",
        "smiles": "NC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cupiennin 1a",
        "abstract_compound": null,
        "aliases": [
            "Name: Cupiennin 1a",
            "KEGG: C20098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21331",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cupiennin 1a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cupiennin 1b",
        "abstract_compound": null,
        "aliases": [
            "Name: Cupiennin 1b",
            "KEGG: C20099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21332",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cupiennin 1b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jingzhaotoxin I",
        "abstract_compound": null,
        "aliases": [
            "Name: JZTX-I; Jingzhaotoxin I",
            "KEGG: C20100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21333",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Jingzhaotoxin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jingzhaotoxin III",
        "abstract_compound": null,
        "aliases": [
            "Name: JZTX-III; Jingzhaotoxin III",
            "KEGG: C20101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21334",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Jingzhaotoxin III",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Jingzhaotoxin V",
        "abstract_compound": null,
        "aliases": [
            "Name: JZTX-V; Jingzhaotoxin V",
            "KEGG: C20102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21335",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Jingzhaotoxin V",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Latarcin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Latarcin 1",
            "KEGG: C20103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21336",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Latarcin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Latarcin 2a",
        "abstract_compound": null,
        "aliases": [
            "Name: Latarcin 2a",
            "KEGG: C20104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21337",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Latarcin 2a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Latarcin 3a",
        "abstract_compound": null,
        "aliases": [
            "Name: Latarcin 3a",
            "KEGG: C20105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Latarcin 3a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycocitin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycocitin 1",
            "KEGG: C20106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21339",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lycocitin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycocitin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycocitin 2",
            "KEGG: C20107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lycocitin 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycocitin 3",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycocitin 3",
            "KEGG: C20108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21341",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lycocitin 3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycotoxin I",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycotoxin I",
            "KEGG: C20109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C135H224N38O29",
        "id": "cpd21342",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lycotoxin I",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lycotoxin II",
        "abstract_compound": null,
        "aliases": [
            "Name: Lycotoxin II",
            "KEGG: C20110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C149H245N39O35S2",
        "id": "cpd21343",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lycotoxin II",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyopinin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyopinin 1",
            "KEGG: C20111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21344",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxyopinin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyopinin 2a",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyopinin 2a",
            "KEGG: C20112"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21345",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxyopinin 2a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phrixotoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Phrixotoxin 1",
            "KEGG: C20113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21346",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phrixotoxin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phrixotoxin 2",
        "abstract_compound": null,
        "aliases": [
            "Name: Phrixotoxin 2",
            "KEGG: C20114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21347",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phrixotoxin 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Agelenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Agelenin",
            "KEGG: C20115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21348",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Agelenin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hanatoxin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: Hanatoxin 1",
            "KEGG: C20116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21349",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hanatoxin 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Huwentoxin-XI",
        "abstract_compound": null,
        "aliases": [
            "Name: Huwentoxin-XI",
            "KEGG: C20117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21350",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Huwentoxin-XI",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robustoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Delta-hexatoxin-Ar1a; Robustoxin",
            "KEGG: C20118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C206H313N59O59S9",
        "id": "cpd21351",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Robustoxin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein C-terminal CAAX; Protein-cysteine",
            "KEGG: C20119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N6O7R5S",
        "id": "cpd21352",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-cysteine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Farnesyl protein",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Farnesyl protein; S-Farnesyl protein C-terminal CAAX",
            "KEGG: C20120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H41N6O7R5S",
        "id": "cpd21353",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-Farnesyl protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans,trans-Farnesyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E)-Farnesyl phosphate; (2E,6E)-farnesyl phosphate; (E,E)-farnesyl monophosphate; (E,E)-farnesyl phosphate; (trans, trans)-farnesyl monophosphate; 2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, dihydrogen phosphate, (2E,6E)-; 2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, dihydrogen phosphate, (E,E); 2-trans,-6-trans-farnesyl monophosphate; 2-trans,-6-trans-farnesyl phosphate; Farnesyl phosphate; trans,trans-Farnesyl phosphate",
            "AraCyc: CPD-12587",
            "CornCyc: CPD-12587",
            "KEGG: C20121",
            "MetaCyc: CPD-12587",
            "PlantCyc: CPD-12587"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 74.78,
        "deltagerr": 1.69,
        "formula": "C15H25O4P",
        "id": "cpd21354",
        "inchikey": "ALEWCKXBHSDCCT-YFVJMOTDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "trans,trans-Farnesyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.79;1:7:6.81",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenz[c,h]acridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-Azadibenz[a,j]anthracene; 3,4:5,6-Dibenzacridine; Dibenz[c,h]acridine",
            "KEGG: C20122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.83,
        "deltagerr": 4.81,
        "formula": "C21H13N",
        "id": "cpd21355",
        "inchikey": "BTVBCAKHMZHLFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "Dibenz[c,h]acridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:4.75",
        "smiles": "c1ccc2c(c1)ccc1cc3ccc4ccccc4c3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibromoacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dibromoacetic acid; DBAA; Dibromoacetic acid",
            "KEGG: C20123"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HBr2O2",
        "id": "cpd21356",
        "inchikey": "SIEILFNCEFEENQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Dibromoacetic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:1.60",
        "pkb": "",
        "smiles": "O=C([O-])C(Br)Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzo[b]naphtho[2,1-d]thiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzo-9-thiafluorene; Benzo[b]naphtho[2,1-d]thiophene",
            "KEGG: C20124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.1,
        "deltagerr": 3.46,
        "formula": "C16H10S",
        "id": "cpd21357",
        "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "Benzo[b]naphtho[2,1-d]thiophene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)ccc1c3ccccc3sc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dibenzothiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: DBT; Dibenzothiophene; dibenzothiophene; diphenylene sulfide",
            "KEGG: C20125",
            "MetaCyc: CPD-942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.29,
        "deltagerr": 2.79,
        "formula": "C12H8S",
        "id": "cpd21358",
        "inchikey": "IYYZUPMFVPLQIF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "Dibenzothiophene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)sc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Methylamino)-1-(1,3-benzodioxol-5-yl)-1-propanone; Methylone",
            "KEGG: C20126"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 47.41,
        "deltagerr": 1.52,
        "formula": "C11H14NO3",
        "id": "cpd21359",
        "inchikey": "VKEQBMCRQDSRET-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "Methylone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.76",
        "pkb": "1:7:-4.94;1:9:-5.81;1:12:7.96;1:14:-8.08",
        "smiles": "C[NH2+]C(C)C(=O)c1ccc2c(c1)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Methyltryptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Indopan; alpha-Methyltryptamine",
            "KEGG: C20127"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 195.2,
        "deltagerr": 1.06,
        "formula": "C11H15N2",
        "id": "cpd21360",
        "inchikey": "QSQQQURBVYWZKJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "alpha-Methyltryptamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.14",
        "pkb": "1:13:9.96",
        "smiles": "CC([NH3+])Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bombykal",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,E)-10,12-Hexadecadienal; Bombykal",
            "KEGG: C20128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 299.65,
        "deltagerr": 1.38,
        "formula": "C16H28O",
        "id": "cpd21361",
        "inchikey": "OSFASEAZCNYZBW-SCFJQAPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "Bombykal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.93",
        "pkb": "1:13:-6.94",
        "smiles": "CCC/C=C\\C=C\\CCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Warfarin",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Warfarin; (S)-warfarin",
            "KEGG: C20129",
            "MetaCyc: CPD-20636"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.26,
        "deltagerr": 2.35,
        "formula": "C19H15O4",
        "id": "cpd21362",
        "inchikey": "PJVWKTKQMONHTI-HNNXBMFYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "(S)-Warfarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:5.56;1:18:19.52",
        "pkb": "1:8:-6.93;1:10:-6.90;1:19:-7.53",
        "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Mephenytoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-Mephenytoin",
            "KEGG: C20130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.87,
        "deltagerr": 1.82,
        "formula": "C12H14N2O2",
        "id": "cpd21363",
        "inchikey": "GMHKMTDVRCWUDX-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "(S)-Mephenytoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:11.09",
        "pkb": "1:8:-8.14",
        "smiles": "CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aclatonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Aclatonium",
            "KEGG: C20131"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -99.13,
        "deltagerr": 2.19,
        "formula": "C10H20NO4",
        "id": "cpd21364",
        "inchikey": "SRZGFCNCQUMTCP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "name": "Aclatonium",
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            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-6.88;1:13:-7.60",
        "smiles": "CC(=O)OC(C)C(=O)OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Platensimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Platensimycin; (-)-platensimycin; PMN; Platensimycin; platensimycin",
            "KEGG: C20132",
            "MetaCyc: CPD-15302"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H26NO7",
        "id": "cpd21365",
        "inchikey": "CSOMAHTTWTVBFL-OFBLZTNGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "Platensimycin",
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        "pka": "1:10:16.64;1:18:9.15;1:21:2.96;1:22:11.74",
        "pkb": "1:11:-3.40;1:18:-5.99;1:22:-6.22;1:24:-5.18;1:30:-4.22",
        "smiles": "C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)[O-])c5O)[C@@H]3[C@H](C[C@@H]1C4)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugiresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Sequirin A; Sugiresinol",
            "KEGG: C20133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.67,
        "deltagerr": 1.51,
        "formula": "C17H18O4",
        "id": "cpd21366",
        "inchikey": "JQRWWSPNQHLXDY-GVDBMIGSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 286.0,
        "name": "Sugiresinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.12;1:20:9.38;1:21:10.21",
        "pkb": "1:12:-4.19;1:19:-3.20;1:20:-5.96;1:21:-5.46",
        "smiles": "Oc1ccc([C@@H]2C[C@H](c3ccc(O)cc3)OC[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-Chloroproansamitocin",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-Chloroproansamitocin",
            "KEGG: C20134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H32ClNO6",
        "id": "cpd21367",
        "inchikey": "GJTIYVOPSZQHSS-SKFVYDBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "19-Chloroproansamitocin",
        "notes": [
            "GC"
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        "pka": "1:10:17.75;1:15:14.96;1:21:12.70;1:28:14.36;1:31:7.68",
        "pkb": "1:15:-2.92;1:17:-4.20;1:28:-3.06;1:31:-6.77",
        "smiles": "CO[C@@H]1/C=C/C=C(\\C)Cc2cc(O)c(Cl)c(c2)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-O-Methyl-19-chloroproansamitocin",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-O-Methyl-19-chloroproansamitocin",
            "KEGG: C20135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H34ClNO6",
        "id": "cpd21368",
        "inchikey": "FDXIJEQRVYBNHT-NMOHGNPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "20-O-Methyl-19-chloroproansamitocin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:17.75;1:15:14.96;1:21:12.40;1:28:14.35",
        "pkb": "1:15:-2.92;1:17:-3.97;1:27:-4.58;1:28:-3.06",
        "smiles": "COc1cc2cc(c1Cl)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC(=O)[C@H](OC)/C=C/C=C(\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Demethyl-desepoxymaytansinol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Demethyl-desepoxymaytansinol; N-Desmethyl-4,5-desepoxymaytansinol",
            "KEGG: C20136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H35ClN2O7",
        "id": "cpd21369",
        "inchikey": "LWEZDLMHKGUTCV-BNPWFJPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.0,
        "name": "N-Demethyl-desepoxymaytansinol",
        "notes": [
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        "pka": "1:19:12.49;1:26:14.59;1:33:11.52;1:37:11.73",
        "pkb": "1:15:-3.91;1:25:-4.45;1:26:-3.06;1:29:-5.09;1:37:-4.02",
        "smiles": "COc1cc2cc(c1Cl)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Demethyl-desepoxyansamitocin P-3",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Demethyl-desepoxy-AP-3; N-Demethyl-desepoxyansamitocin P-3",
            "KEGG: C20137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H41ClN2O8",
        "id": "cpd21370",
        "inchikey": "DLTOOYADBZDSAS-OBOKIMRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 604.0,
        "name": "N-Demethyl-desepoxyansamitocin P-3",
        "notes": [
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        ],
        "pka": "1:19:12.49;1:33:11.42;1:37:11.70",
        "pkb": "1:15:-3.92;1:25:-4.47;1:29:-5.09;1:37:-4.02;1:40:-7.47",
        "smiles": "COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)C(C)C)/C(C)=C/[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Demethylansamitocin P-3",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Demethyl-AP-3; N-Demethylansamitocin P-3; PND-3",
            "KEGG: C20138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H41ClN2O9",
        "id": "cpd21371",
        "inchikey": "BOYNDXJJKZMFBK-PRWXLFGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "N-Demethylansamitocin P-3",
        "notes": [
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        "pka": "1:19:12.49;1:33:11.35;1:37:11.68",
        "pkb": "1:15:-3.74;1:25:-4.60;1:29:-5.14;1:37:-4.02;1:43:-4.20",
        "smiles": "COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ansamitocinoside P-3",
        "abstract_compound": null,
        "aliases": [
            "Name: AGP-3; Ansamitocinoside P-3",
            "KEGG: C20139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H51ClN2O14",
        "id": "cpd21372",
        "inchikey": "ULDWTSQHEYEWRZ-CBEYZXOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 782.0,
        "name": "Ansamitocinoside P-3",
        "notes": [
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        "pka": "1:21:15.97;1:33:11.35;1:37:11.68;1:50:12.50;1:51:14.43;1:52:13.34;1:54:15.01",
        "pkb": "1:25:-3.30;1:37:-4.02;1:50:-3.79;1:51:-3.66;1:52:-3.65;1:54:-2.98",
        "smiles": "COc1cc2cc(c1Cl)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4''-O-Carbamoyl ansamitocinoside P-3",
        "abstract_compound": null,
        "aliases": [
            "Name: 4''-O-Carbamoyl ansamitocinoside P-3; ACGP-3",
            "KEGG: C20140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H52ClN3O15",
        "id": "cpd21373",
        "inchikey": "PULZTTSKUYCAPJ-GGHJJXNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 825.0,
        "name": "4''-O-Carbamoyl ansamitocinoside P-3",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.96;1:33:11.36;1:37:11.68;1:50:12.59;1:51:13.81;1:54:14.94;1:57:14.41",
        "pkb": "1:25:-3.30;1:37:-4.02;1:50:-3.79;1:51:-3.68;1:54:-2.98",
        "smiles": "COc1cc2cc(c1Cl)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]1O)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acridine",
        "abstract_compound": null,
        "aliases": [
            "Name: Acridine",
            "KEGG: C20141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.38,
        "deltagerr": 2.24,
        "formula": "C13H9N",
        "id": "cpd21374",
        "inchikey": "DZBUGLKDJFMEHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "Acridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:6.15",
        "smiles": "c1ccc2nc3ccccc3cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acridone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9(10H)-Acridone; Acridone",
            "KEGG: C20142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.21,
        "deltagerr": 2.38,
        "formula": "C13H9NO",
        "id": "cpd21375",
        "inchikey": "FZEYVTFCMJSGMP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Acridone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.61",
        "pkb": "1:3:-1.31",
        "smiles": "O=c1c2ccccc2[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-Hydroxycholest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-Hydroxycholest-4-en-3-one",
            "KEGG: C20143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.65,
        "deltagerr": 6.9,
        "formula": "C27H44O2",
        "id": "cpd21376",
        "inchikey": "CXUORUGFOXGJNY-XVENTEFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "26-Hydroxycholest-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.52;1:29:17.42",
        "pkb": "1:25:-4.82;1:29:-1.74",
        "smiles": "CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Androsta-1,4-diene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: Androsta-1,4-diene-3,17-dione; androsta-1,4-diene-3,17-dione",
            "KEGG: C20144",
            "MetaCyc: CPD-13704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.42,
        "deltagerr": 6.82,
        "formula": "C19H24O2",
        "id": "cpd21377",
        "inchikey": "LUJVUUWNAPIQQI-QAGGRKNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "Androsta-1,4-diene-3,17-dione",
        "notes": [
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            "EQ"
        ],
        "pka": "1:9:18.39",
        "pkb": "1:20:-5.00;1:21:-7.48",
        "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-Isokaurene",
        "abstract_compound": null,
        "aliases": [
            "Name: (5beta,8alpha,9beta,10beta,13alpha)-kaur-15-ene; Kaur-15-ene; Kryptomeren; ent-Isokaurene; ent-isokaurene; ent-kaur-15-ene",
            "CornCyc: CPD-11534",
            "KEGG: C20145",
            "MetaCyc: CPD-11534",
            "PlantCyc: CPD-11534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd21378",
        "inchikey": "DQUHDYWUEKWRLN-HPUSYDDDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "ent-Isokaurene",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-2alpha-Hydroxyisokaurene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2beta-hydroxy-ent-isokaurene; ent-2alpha-Hydroxyisokaurene; ent-2alpha-hydroxyisokaurene; ent-isokauren-2alpha-ol",
            "KEGG: C20146",
            "MetaCyc: CPD-13920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O",
        "id": "cpd21379",
        "inchikey": "KMRGROLDAASNIW-JGFIGGHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "ent-2alpha-Hydroxyisokaurene",
        "notes": [
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        ],
        "pka": "1:21:19.30",
        "pkb": "1:21:-0.92",
        "smiles": "CC1=C[C@@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta-Pimara-7,15-dien-19-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-9beta-pimara-7,15-dien-19-ol; 9beta-Pimara-7,15-dien-19-ol",
            "KEGG: C20147",
            "MetaCyc: CPD-13921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.91,
        "deltagerr": 4.06,
        "formula": "C20H32O",
        "id": "cpd21380",
        "inchikey": "DUEINKIQNGZKPL-USYVTKNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "9beta-Pimara-7,15-dien-19-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.65",
        "pkb": "1:21:-1.20",
        "smiles": "C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta-Pimara-7,15-dien-19-al",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-9beta-pimara-7,15-dien-19-al; 9beta-Pimara-7,15-dien-19-al",
            "KEGG: C20148",
            "MetaCyc: CPD-13922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.39,
        "deltagerr": 4.06,
        "formula": "C20H30O",
        "id": "cpd21381",
        "inchikey": "NLLZQKHFTCHPED-USYVTKNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "9beta-Pimara-7,15-dien-19-al",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@](C)(C=O)CCC[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta-Pimara-7,15-dien-19-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-9beta-pimara-7,15-dien-19-oate; 9beta-Pimara-7,15-dien-19-oate",
            "KEGG: C20149",
            "MetaCyc: CPD-13923"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.31,
        "deltagerr": 4.06,
        "formula": "C20H29O2",
        "id": "cpd21382",
        "inchikey": "MXYATHGRPJZBNA-BDUQCRIQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "9beta-Pimara-7,15-dien-19-oate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.80",
        "pkb": "",
        "smiles": "C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@](C)(C(=O)[O-])CCC[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-11beta-Hydroxycassa-12,15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-11beta-Hydroxycassa-12,15-diene; ent-11beta-hydroxy-ent-cassa-12,15-diene; ent-11beta-hydroxycassa-12,15-diene",
            "KEGG: C20150",
            "MetaCyc: CPD-13924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.57,
        "deltagerr": 4.16,
        "formula": "C20H32O",
        "id": "cpd21383",
        "inchikey": "QVNGTMWSHFUMFR-UKQDEDAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "ent-11beta-Hydroxycassa-12,15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.53",
        "pkb": "1:21:-0.82",
        "smiles": "C=CC1=C[C@@H](O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10beta,14beta-Dihydroxytaxa-4(20),11-dien-5alpha-yl acetate; 10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate; 5alpha-Acetoxy-10beta,14beta-dihydroxytaxadiene",
            "KEGG: C20151",
            "MetaCyc: CPD-9194",
            "PlantCyc: CPD-9194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.34,
        "deltagerr": 6.87,
        "formula": "C22H34O4",
        "id": "cpd21384",
        "inchikey": "KHXOPJUQEGBFTQ-UTICLMQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:26:19.84",
        "pkb": "1:20:-0.27;1:25:-7.01;1:26:-0.89",
        "smiles": "C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)CC(O)[C@@H](C[C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Taxusin",
        "abstract_compound": null,
        "aliases": [
            "Name: Taxa-4(20),11-diene-5alpha,9alpha,10beta,13alpha-tetrayl tetraacetate; Taxusin; taxa-4(20),11-diene-5alpha,9alpha,10beta,13alpha-tetrayl tetraacetate; taxusin",
            "KEGG: C20152",
            "MetaCyc: CPD-13925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.53,
        "deltagerr": 7.08,
        "formula": "C28H40O8",
        "id": "cpd21385",
        "inchikey": "SKJSIVQEPKBFTJ-GSPJARFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Taxusin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:25:-6.84;1:30:-7.19;1:31:-6.41;1:36:-7.62",
        "smiles": "C=C1C2CC3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1OC(C)=O)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7beta-Hydroxytaxusin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7beta-Hydroxytaxusin; 7beta-hydroxytaxa-4(20),11-diene-5alpha,9alpha,10beta,13alpha-tetrayl tetraacetate; 7beta-hydroxytaxusin",
            "KEGG: C20153",
            "MetaCyc: CPD-13926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -273.37,
        "deltagerr": 7.08,
        "formula": "C28H40O9",
        "id": "cpd21386",
        "inchikey": "CNURLWAZNDLNMK-LTCCIHRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "7beta-Hydroxytaxusin",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.51",
        "pkb": "1:25:-7.62;1:30:-7.19;1:31:-6.41;1:36:-6.84;1:37:-3.01",
        "smiles": "C=C1C2CC3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](O)C[C@@H]1OC(C)=O)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-4',5-dihydroxy-trans-stilbene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-4',5-dihydroxy-trans-stilbene; 3-methoxy-4',5-dihydroxy-trans-stilbene; resveratrol monomethyl ether",
            "KEGG: C20154",
            "MetaCyc: CPD-12871",
            "PlantCyc: CPD-12871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.87,
        "deltagerr": 1.65,
        "formula": "C15H14O3",
        "id": "cpd21387",
        "inchikey": "KUWZXOMQXYWKBS-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "3-Methoxy-4',5-dihydroxy-trans-stilbene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.25;1:17:8.64",
        "pkb": "1:7:-6.45;1:16:-4.84;1:17:-6.23",
        "smiles": "COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Oxoguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydro-8-oxoguanine; 8-Oxoguanine; 8-oxoguanine",
            "KEGG: C20155",
            "MetaCyc: CPD-12427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.8,
        "deltagerr": 2.79,
        "formula": "C5H5N5O2",
        "id": "cpd21388",
        "inchikey": "CLGFIVUFZRGQRP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "8-Oxoguanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:7.21;1:6:8.81;1:9:12.66",
        "pkb": "1:3:2.39;1:11:-5.84",
        "smiles": "Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-N-acetyl-alpha-D-fucosamine; dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactose; dTDP-3-acetamido-alpha-D-fucose",
            "KEGG: C20156",
            "MetaCyc: CPD-13828; CPD-15596"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -405.28,
        "deltagerr": 1.53,
        "formula": "C18H27N3O15P2",
        "id": "cpd21389",
        "inchikey": "CWQDRZJUANNJKC-HYPDDMKDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.0,
        "name": "dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:15.56;1:20:3.18;1:24:1.73;1:30:12.46;1:33:13.47;1:35:14.14",
        "pkb": "1:13:-3.24;1:30:-3.80;1:35:-3.45;1:38:-1.35",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)[C@@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Carboline",
        "abstract_compound": null,
        "aliases": [
            "Name: Norharman; beta-Carboline; beta-carboline; carbazoline; norharman",
            "KEGG: C20157",
            "MetaCyc: CPD-15304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.11,
        "deltagerr": 1.91,
        "formula": "C11H8N2",
        "id": "cpd21390",
        "inchikey": "AIFRHYZBTHREPW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "beta-Carboline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.22",
        "pkb": "1:12:5.28",
        "smiles": "c1ccc2c(c1)[nH]c1cnccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13E)-Labda-7,13-dien-15-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (13-trans)-labda-7,13-dien-15-ol; (13E)-Labda-7,13-dien-15-ol; (13E)-labda-7,13-dien-15-ol; labda-7,13(E)--dien-15-ol",
            "KEGG: C20158",
            "MetaCyc: CPD-13929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.21,
        "deltagerr": 3.44,
        "formula": "C20H34O",
        "id": "cpd21391",
        "inchikey": "KPOGKOXAZMFZNM-ATPOGHATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "(13E)-Labda-7,13-dien-15-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:16.33",
        "pkb": "1:21:-2.22",
        "smiles": "CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-epi-alpha-Selinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-7-epi-alpha-Selinene; (2S,4aR,8aR)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene; 7-epi-alpha-Selinene; 7-epi-alpha-selinene",
            "KEGG: C20159",
            "MetaCyc: CPD-8809",
            "PlantCyc: CPD-8809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.91,
        "deltagerr": 3.56,
        "formula": "C15H24",
        "id": "cpd21392",
        "inchikey": "OZQAPQSEYFAMCY-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "7-epi-alpha-Selinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CTOP",
        "abstract_compound": null,
        "aliases": [
            "Name: CTOP; Phenylalanyl-cyclo(cysteinyltyrosyl-tryptophyl-ornithyl-threonyl-penicillamine)threoninamide",
            "KEGG: C20160"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 446.6,
        "deltagerr": 7.95,
        "formula": "C50H69N11O11S2",
        "id": "cpd21393",
        "inchikey": "PZWWYAHWHHNCHO-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1061.0,
        "name": "CTOP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.96;1:8:11.32;1:13:12.49;1:22:11.79;1:48:9.25;1:49:12.14",
        "pkb": "1:48:-5.96;1:60:7.70;1:68:9.85",
        "smiles": "CC(O)C(NC(=O)C1NC(=O)C(C(C)O)NC(=O)C(CCC[NH3+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C([NH3+])Cc2ccccc2)CSSC1(C)C)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Guaiene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Guaiene; alpha-guaiene",
            "KEGG: C20161",
            "MetaCyc: CPD-8749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.12,
        "deltagerr": 2.5,
        "formula": "C15H24",
        "id": "cpd21394",
        "inchikey": "ADIDQIZBYUABQK-RWMBFGLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-Guaiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Viridiflorene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1,4,7-tetramethyl-1alpha,2,3,5,6,7,7alpha,7b-octahydro-1H-cyclopropa[e]azulene; Viridiflorene; viridiflorene",
            "KEGG: C20162",
            "MetaCyc: CPD-13857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.41,
        "deltagerr": 3.31,
        "formula": "C15H24",
        "id": "cpd21395",
        "inchikey": "WGTRJVCFDUCKCM-FMKGYKFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Viridiflorene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-epi-alpha-Selinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene; (2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(prop-1-en-2-yl)naphthalene; (2R,4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(prop-1-en-2-yl)naphthalene; 5-epi-alpha-Selinene; 5-epi-alpha-selinene; 5beta-Eudesma-3,11-diene; 5beta-eudesma-3,11-diene; 8a-epi-alpha-Selinene; 8a-epi-alpha-selinene",
            "KEGG: C20163",
            "MetaCyc: CPD-13858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.91,
        "deltagerr": 3.56,
        "formula": "C15H24",
        "id": "cpd21396",
        "inchikey": "OZQAPQSEYFAMCY-RBSFLKMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "5-epi-alpha-Selinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DPDPE",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Pen-enkephalin; DPDPE; Enkephalin, penicillamine(2,5)-",
            "KEGG: C20164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 222.11,
        "deltagerr": 5.27,
        "formula": "C30H39N5O7S2",
        "id": "cpd21397",
        "inchikey": "MCMMCRYPQBNCPH-WMIMKTLMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 645.0,
        "name": "DPDPE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.90;1:11:12.29;1:14:11.69;1:17:12.92;1:34:3.39;1:37:9.49",
        "pkb": "1:27:7.73;1:37:-5.96",
        "smiles": "CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DSLET",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Ser-thr-leu-enkephalin; DSLET; Enkephalin, Ser(2), Leu(5), Thr(6)-; [D-Ser2,Leu5]Enkephalin-Thr6",
            "KEGG: C20165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.89,
        "deltagerr": 2.51,
        "formula": "C33H46N6O10",
        "id": "cpd21398",
        "inchikey": "PKSODCLCMBUCPW-LVNBQDLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 686.0,
        "name": "DSLET",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.12;1:13:11.65;1:16:13.88;1:19:9.51;1:27:12.61;1:37:13.25;1:40:3.56",
        "pkb": "1:19:-5.96;1:22:7.73",
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Naltriben",
        "abstract_compound": null,
        "aliases": [
            "Name: NTB; Naltriben",
            "KEGG: C20166"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H26NO4",
        "id": "cpd21399",
        "inchikey": "ZHVWWEYETMPAMX-IFKAHUTRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "Naltriben",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.37;1:29:10.11",
        "pkb": "1:15:-5.50;1:16:-3.41;1:24:-3.52;1:25:8.30;1:29:-5.08",
        "smiles": "Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Benzylidenenaltrexone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Benzylidenenaltrexone; BNTX",
            "KEGG: C20167"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H28NO4",
        "id": "cpd21400",
        "inchikey": "WXOUFNFMPVMGFZ-BDQAUFNLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "7-Benzylidenenaltrexone",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.50;1:23:10.21",
        "pkb": "1:15:-5.35;1:16:-6.15;1:18:-3.46;1:19:9.37;1:23:-5.08",
        "smiles": "O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)TAN-67",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)TAN-67",
            "KEGG: C20168"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.52,
        "deltagerr": 4.31,
        "formula": "C23H25N2O",
        "id": "cpd21401",
        "inchikey": "LEPBHAAYNPPRRA-WMZHIEFXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "(-)TAN-67",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.04",
        "pkb": "1:1:8.28;1:11:4.83;1:26:-5.48",
        "smiles": "C[NH+]1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)TAN-67",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)TAN-67",
            "KEGG: C20169"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.52,
        "deltagerr": 4.31,
        "formula": "C23H25N2O",
        "id": "cpd21402",
        "inchikey": "LEPBHAAYNPPRRA-XXBNENTESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "(+)TAN-67",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.04",
        "pkb": "1:1:8.28;1:11:4.83;1:26:-5.48",
        "smiles": "C[NH+]1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoyl isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzoyl isothiocyanate",
            "KEGG: C20170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H5NOS",
        "id": "cpd21403",
        "inchikey": "CPEKAXYCDKETEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "Benzoyl isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-5.89",
        "smiles": "O=C(N=C=S)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Icilin",
        "abstract_compound": null,
        "aliases": [
            "Name: AG 3-5; Icilin",
            "KEGG: C20171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H13N3O4",
        "id": "cpd21404",
        "inchikey": "RCEFMOGVOYEGJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "Icilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.63;1:12:12.15",
        "pkb": "1:7:-6.20;1:20:-8.18",
        "smiles": "O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cubebol",
        "abstract_compound": null,
        "aliases": [
            "Name: Cubebol; cubebol",
            "KEGG: C20172",
            "MetaCyc: CPD-13860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd21405",
        "inchikey": "KONGRWVLXLWGDV-BYGOPZEFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Cubebol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.39",
        "pkb": "1:16:-0.88",
        "smiles": "CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-gamma-Cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-gamma-Cadinene; (+)-gamma-cadinene; (1S,4aR,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene",
            "KEGG: C20173",
            "MetaCyc: CPD-8787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.7,
        "deltagerr": 3.04,
        "formula": "C15H24",
        "id": "cpd21406",
        "inchikey": "WRHGORWNJGOVQY-KKUMJFAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-gamma-Cadinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-Guaiene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Bulnesene; alpha-bulnesene; delta-Guaiene; delta-guaiene",
            "KEGG: C20174",
            "MetaCyc: CPD-12888",
            "PlantCyc: CPD-12888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.88,
        "deltagerr": 2.09,
        "formula": "C15H24",
        "id": "cpd21407",
        "inchikey": "YHAJBLWYOIUHHM-IKCIUXDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "delta-Guaiene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CCC(C)=C2CC[C@H](C)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bicyclogermacrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-bicyclogermacrene; Bicyclogermacrene; bicyclogermacrene",
            "KEGG: C20175",
            "MetaCyc: CPD-13870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd21408",
        "inchikey": "VPDZRSSKICPUEY-IBYSFASBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Bicyclogermacrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C/CC/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Oxo-dGDP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Oxo-dGDP; 8-oxo-7,8-dihydro-2'-dGDP; 8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-diphosphate; 8-oxo-dGDP",
            "KEGG: C20176",
            "MetaCyc: CPD-13853"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -539.66,
        "deltagerr": 2.85,
        "formula": "C10H12N5O11P2",
        "id": "cpd21409",
        "inchikey": "LJMLTZSNWOCYNQ-VPENINKCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "8-Oxo-dGDP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.22;1:7:7.79;1:14:16.65;1:18:14.01;1:22:3.11;1:26:1.76;1:28:7.18",
        "pkb": "1:12:3.92;1:14:-9.09;1:18:-3.24",
        "smiles": "Nc1nc(=O)c2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O3)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-epi-Sesquithujene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-epi-Sesquithujene; 7-epi-Sesquithujene; sesquithujene",
            "KEGG: C20177",
            "MetaCyc: CPD-13875",
            "PlantCyc: CPD-13875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.53,
        "deltagerr": 3.73,
        "formula": "C15H24",
        "id": "cpd21410",
        "inchikey": "UCQHFDKBUHCAFR-ILXRZTDVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "7-epi-Sesquithujene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)[C@@]12CC=C(C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesquithujene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Sesquithujene; 7-epi-sesquithujene; Sesquithujene",
            "KEGG: C20178",
            "MetaCyc: CPD-13874"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.53,
        "deltagerr": 3.73,
        "formula": "C15H24",
        "id": "cpd21411",
        "inchikey": "UCQHFDKBUHCAFR-KKUMJFAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Sesquithujene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@H](C)[C@@]12CC=C(C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Curcumene",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Curcumene; gamma-curcumene",
            "KEGG: C20179",
            "MetaCyc: CPD-11393",
            "PlantCyc: CPD-11393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 280.19,
        "deltagerr": 1.91,
        "formula": "C15H24",
        "id": "cpd21412",
        "inchikey": "NGIVKZGKEPRIGG-CQSZACIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "gamma-Curcumene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)C1=CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-alpha-Cuprenene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Cuprenene; (-)-alpha-cuprenene; 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene",
            "AraCyc: CPD-8243",
            "KEGG: C20180",
            "MaizeCyc: CPD-8243",
            "MetaCyc: CPD-8243",
            "RiceCyc: CPD-8243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 265.97,
        "deltagerr": 3.14,
        "formula": "C15H24",
        "id": "cpd21413",
        "inchikey": "DYQFFTPJVWEYMH-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-alpha-Cuprenene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC=C([C@@]2(C)CCCC2(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Avermitilol",
        "abstract_compound": null,
        "aliases": [
            "Name: Avermitilol; avermitilol",
            "KEGG: C20181",
            "MetaCyc: CPD-13863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.22,
        "deltagerr": 4.32,
        "formula": "C15H26O",
        "id": "cpd21414",
        "inchikey": "BLGPPSRDEKNCLT-CDWXYHGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Avermitilol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.76",
        "pkb": "1:11:-0.72",
        "smiles": "C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-delta-Cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-delta-Cadinene; (-)-delta-cadinene; (1R,8aS)-4,7-Dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene",
            "KEGG: C20182",
            "MetaCyc: CPD-13866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.88,
        "deltagerr": 2.0,
        "formula": "C15H24",
        "id": "cpd21415",
        "inchikey": "FUCYIEXQVQJBKY-UKRRQHHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-delta-Cadinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Methylguanosine 5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Methylguanosine 5'-diphosphate; 7-methylguanosine-5'-diphosphate; N7-methylguanosine 5'-diphosphate",
            "KEGG: C20183",
            "MetaCyc: CPD-13855"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -510.62,
        "deltagerr": 2.65,
        "formula": "C11H16N5O11P2",
        "id": "cpd21416",
        "inchikey": "SBASPRRECYVBRF-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "7-Methylguanosine 5'-diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.78;1:18:12.45;1:20:13.98;1:23:3.21;1:28:1.79;1:29:7.40",
        "pkb": "1:4:0.31;1:15:-5.39;1:18:-3.85;1:20:-3.67",
        "smiles": "C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-T-Muurolol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-T-Muurolol; (+)-T-muurolol; (+)-tau-Muurolol; (+)-tau-muurolol; (1R,4R,4aS,8aR)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol",
            "KEGG: C20184",
            "MetaCyc: CPD-13867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.93,
        "deltagerr": 2.02,
        "formula": "C15H26O",
        "id": "cpd21417",
        "inchikey": "LHYHMMRYTDARSZ-KBUPBQIOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(+)-T-Muurolol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-0.59",
        "smiles": "CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(12E)-9alpha-Labda-8(17),12,14-triene",
        "abstract_compound": null,
        "aliases": [
            "Name: (12E)-9alpha-Labda-8(17),12,14-triene; (12E)-9alpha-labda-8(17),12,14-triene; (4aS,5R,8aS)-1,1,4a-Trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene; (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene; 5alpha,9alpha,10beta-labda-8(17),12E,14-triene; syn-Labda-8(17),12E,14-triene; syn-labda-8(17),12E,14-triene",
            "KEGG: C20185",
            "MetaCyc: CPD-13868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.64,
        "deltagerr": 4.24,
        "formula": "C20H32",
        "id": "cpd21418",
        "inchikey": "VJVMMXUPZGOBSN-URKRXPPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(12E)-9alpha-Labda-8(17),12,14-triene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5S,8R-DiHODE",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S,8R)-DiHODE; (5S,8R,9Z,12Z)-5,8-Dihydroxyoctadeca-9,12-dienoate; (5S,8R,9Z,12Z)-5,8-dihydroxy-9,12-octadecadienoate; 5S,8R-DiHODE",
            "KEGG: C20186",
            "MetaCyc: CPD-13765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 203.79,
        "deltagerr": 1.28,
        "formula": "C18H31O4",
        "id": "cpd21419",
        "inchikey": "CVXOCQUHJDKXHR-JFKQHRMJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "5S,8R-DiHODE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.53;1:21:14.74;1:22:15.42",
        "pkb": "1:21:-2.84;1:22:-2.69",
        "smiles": "CCCCC/C=C\\C/C=C\\[C@H](O)CC[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Achilleol B",
        "abstract_compound": null,
        "aliases": [
            "Name: Achilleol B; achilleol B",
            "KEGG: C20187",
            "MetaCyc: CPD-13880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.29,
        "deltagerr": 4.45,
        "formula": "C30H50O",
        "id": "cpd21420",
        "inchikey": "OPDQSNQDIGJUIR-FEHKDBFISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Achilleol B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.58",
        "pkb": "1:9:-0.80",
        "smiles": "C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxy-5-glutinene; Glutinol; glut-5-en-3beta-ol; glutinol",
            "KEGG: C20188",
            "MetaCyc: CPD-13048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.32,
        "deltagerr": 12.68,
        "formula": "C30H50O",
        "id": "cpd21421",
        "inchikey": "HFSACQSILLSUII-ISSAZSKYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Glutinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.41",
        "pkb": "1:23:-0.87",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baccharis oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Baccharis oxide; baccharis oxide",
            "KEGG: C20189",
            "MetaCyc: CPD-13881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O",
        "id": "cpd21422",
        "inchikey": "FPGOBAVTXMFTQR-SXYDKPAJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Baccharis oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:31:-4.20",
        "smiles": "CC(C)=CCC[C@]1(C)CC[C@]2(C)C3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P1,P6-Bis(5'-adenosyl)hexaphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5',5'''-diadenosine hexaphosphate; Ap6A; AppppppA; P(1),P(6)-di(adenosine-5'-)hexaphosphate; P1,P6-Bis(5'-adenosyl)hexaphosphate; P1,P6-di(adenosine-5')-hexaphosphate; P1-P6-bis(5'-adenosyl) hexaphosphate; adenosine(5')hexaphospho(5')adenosine; bis(5'-adenosyl) hexaphosphate",
            "KEGG: C20190",
            "MetaCyc: CPD-11932"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1281.7,
        "deltagerr": 6.1,
        "formula": "C20H24N10O25P6",
        "id": "cpd21423",
        "inchikey": "PZCFFCOJNXGTIM-XPWFQUROSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 996.0,
        "name": "P1,P6-Bis(5'-adenosyl)hexaphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:2.89;1:26:1.69;1:29:0.94;1:33:2.39;1:37:0.28;1:42:3.31",
        "pkb": "1:15:4.29;1:60:3.79",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-seco-Amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,14-Secoursa-7,13-diene-3beta-ol; alpha-seco-Amyrin; alpha-seco-amyrin",
            "DF_Athaliana: CPDQT-52",
            "KEGG: C20191",
            "MetaCyc: CPD-13882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.31,
        "deltagerr": 6.72,
        "formula": "C30H50O",
        "id": "cpd21424",
        "inchikey": "BMTRRCREWLAQBX-CHJNBIAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "alpha-seco-Amyrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.55",
        "pkb": "1:27:-0.81",
        "smiles": "CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Marneral",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclohexanepropanal, 2,3-dimethyl-6-(1-methylethylidene)-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (1S,2R,3R)-; Marneral; marneral",
            "AraCyc: CPD-10285",
            "CornCyc: CPD-10285",
            "KEGG: C20192",
            "MetaCyc: CPD-10285",
            "PlantCyc: CPD-10285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 564.81,
        "deltagerr": 3.31,
        "formula": "C30H50O",
        "id": "cpd21425",
        "inchikey": "VNBRFEUEYRHQBM-OPEBEUCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Marneral",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.64",
        "pkb": "1:13:-6.94",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)[C@H](CCC=O)C(=C(C)C)CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-seco-Amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,14-Secooleana-7,13-diene-3beta-ol; beta-seco-Amyrin; beta-seco-amyrin",
            "DF_Athaliana: CPDQT-51",
            "KEGG: C20193",
            "MetaCyc: CPD-13883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.98,
        "deltagerr": 6.78,
        "formula": "C30H50O",
        "id": "cpd21426",
        "inchikey": "BVMWOSNBDNNUBA-NBANTFJXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "beta-seco-Amyrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.55",
        "pkb": "1:27:-0.81",
        "smiles": "CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-Amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-Amyrin; delta-amyrenol; delta-amyrin; olean-13(18)-en-3-ol, (3beta)-",
            "KEGG: C20194",
            "MetaCyc: CPD-13885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.5,
        "deltagerr": 12.7,
        "formula": "C30H50O",
        "id": "cpd21427",
        "inchikey": "JOCIRBSYAYKMEF-YDPPSCFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "delta-Amyrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.49",
        "pkb": "1:23:-0.84",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tirucalla-7,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: Tirucalla-7,24-dien-3beta-ol",
            "KEGG: C20195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.92,
        "deltagerr": 9.5,
        "formula": "C30H50O",
        "id": "cpd21428",
        "inchikey": "DICCPNLDOZNSML-CEEMYSEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Tirucalla-7,24-dien-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:19.55",
        "pkb": "1:15:-0.81",
        "smiles": "CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salvinorin A",
        "abstract_compound": null,
        "aliases": [
            "Name: Salvinorin A",
            "KEGG: C20196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -243.11,
        "deltagerr": 6.63,
        "formula": "C23H28O8",
        "id": "cpd21429",
        "inchikey": "OBSYBRPAKCASQB-AGQYDFLVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "Salvinorin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.91",
        "pkb": "1:15:-7.47;1:19:-6.57;1:20:-8.21;1:27:-2.89;1:30:-7.04",
        "smiles": "COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prostratin",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostratin",
            "KEGG: C20197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.86,
        "deltagerr": 9.62,
        "formula": "C22H30O6",
        "id": "cpd21430",
        "inchikey": "BOJKFRKNLSCGHY-HXGSDTCMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "Prostratin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.01;1:20:12.57;1:22:15.19",
        "pkb": "1:12:-3.27;1:20:-3.85;1:22:-2.73;1:23:-6.01;1:28:-7.06",
        "smiles": "CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenosine 5'-pentaphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenosine 5'-pentaphosphate; adenosine 5'-pentaphosphate; adenosine pentaphosphate",
            "KEGG: C20198",
            "MetaCyc: CPD-11561"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N5O19P5",
        "id": "cpd21431",
        "inchikey": "WYJWVZZCMBUPSP-KQYNXXCUSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 667.0,
        "name": "Adenosine 5'-pentaphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:3.37;1:26:0.22;1:30:2.15;1:34:0.41;1:37:2.82;1:38:7.42",
        "pkb": "1:6:-3.39;1:15:4.93",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate; 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate; 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid; 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate; 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid; DOHNAA; HIP",
            "AraCyc: CPD-13711",
            "CornCyc: CPD-13711",
            "KEGG: C20199",
            "MetaCyc: CPD-13711"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.44,
        "deltagerr": 3.35,
        "formula": "C13H17O4",
        "id": "cpd21432",
        "inchikey": "PCCFNLPWOFTZPJ-RVBZMBCESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:4.39",
        "pkb": "1:9:-7.14;1:14:-7.75",
        "smiles": "C[C@]12CCC(=O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Baruol",
        "abstract_compound": null,
        "aliases": [
            "Name: Baruol; D:B-friedo-baccharan-5,21-dien-3-ol; baruol",
            "AraCyc: CPD-10308",
            "CornCyc: CPD-10308",
            "KEGG: C20200",
            "MetaCyc: CPD-10308",
            "PlantCyc: CPD-10308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.35,
        "deltagerr": 9.57,
        "formula": "C30H50O",
        "id": "cpd21433",
        "inchikey": "XJJAVFWIAXATMT-KNUFMLCHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "Baruol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:19.41",
        "pkb": "1:30:-0.87",
        "smiles": "CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Solanapyrone A",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Solanapyrone A; (-)-solanapyrone A; 4-Methoxy-6-((1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-oxo-2H-pyran-3-carboxaldehyde; 4-methoxy-6-((1R,2S,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2-oxo-2H-pyran-3-carboxaldehyde; Solanapyrone A",
            "KEGG: C20201",
            "MetaCyc: CPD-13657"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.74,
        "deltagerr": 2.61,
        "formula": "C18H22O4",
        "id": "cpd21434",
        "inchikey": "AWQLNKJBXASXDU-SFDCBXKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "(-)-Solanapyrone A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-7.52;1:21:-4.86",
        "smiles": "COc1cc([C@@H]2[C@@H](C)C=C[C@H]3CCCC[C@H]32)oc(=O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BRACO-19",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis (3-pyrrolodino-propionamido) acridine; BRACO-19",
            "KEGG: C20202"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 530.63,
        "deltagerr": 5.72,
        "formula": "C35H46N7O2",
        "id": "cpd21435",
        "inchikey": "RKPYSYRMIXRZJT-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "BRACO-19",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.30;1:35:13.93",
        "pkb": "1:3:7.50;1:15:-6.85;1:25:-5.75;1:27:9.68;1:32:6.11;1:39:9.08",
        "smiles": "CN(C)c1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3[nH+]c3cc(NC(=O)CC[NH+]4CCCC4)ccc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Capsiate",
        "abstract_compound": null,
        "aliases": [
            "Name: Capsiate",
            "KEGG: C20203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.37,
        "deltagerr": 1.48,
        "formula": "C18H26O4",
        "id": "cpd21436",
        "inchikey": "ZICNYIDDNJYKCP-SOFGYWHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "Capsiate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.91",
        "pkb": "1:7:-5.10;1:8:-4.89;1:18:-7.05",
        "smiles": "COc1cc(COC(=O)CCCC/C=C/C(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Entadamide A",
        "abstract_compound": null,
        "aliases": [
            "Name: Entadamide A",
            "KEGG: C20204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.19,
        "deltagerr": 1.09,
        "formula": "C6H11NO2S",
        "id": "cpd21437",
        "inchikey": "NBRCIHAGNJRRRI-GORDUTHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "Entadamide A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.35;1:4:16.26",
        "pkb": "1:1:-2.54;1:8:-0.48",
        "smiles": "CS/C=C/C(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tanabalin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tanabalin",
            "KEGG: C20205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28O5",
        "id": "cpd21438",
        "inchikey": "DZAYTXGDCMMRGZ-MHMMHEKKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "Tanabalin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-6.64;1:19:-2.89;1:25:-7.26",
        "smiles": "CC(=O)O[C@@H](C[C@@]1(C)[C@H](C)CC[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albaspidin BB",
        "abstract_compound": null,
        "aliases": [
            "Name: Albaspidin BB",
            "KEGG: C20206"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -163.36,
        "deltagerr": 5.12,
        "formula": "C25H28O8",
        "id": "cpd21439",
        "inchikey": "BTEFKZZSPZYUSO-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "Albaspidin BB",
        "notes": [
            "GC"
        ],
        "pka": "1:14:5.60;1:15:6.27;1:16:3.50;1:33:4.16",
        "pkb": "1:14:-7.43;1:15:-7.43;1:16:-7.64;1:31:-8.49;1:33:-7.64",
        "smiles": "CCCC(=O)C1=C([O-])C(C)(C)C([O-])=C(CC2=C([O-])C(C)(C)C([O-])=C(C(=O)CCC)C2=O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grandinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Grandinol",
            "KEGG: C20207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.66,
        "deltagerr": 1.84,
        "formula": "C13H16O5",
        "id": "cpd21440",
        "inchikey": "NGJANBBWZSMYRM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "Grandinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.18;1:9:8.32;1:13:17.95;1:18:9.81",
        "pkb": "1:8:-6.33;1:9:-6.04;1:11:-7.28;1:17:-7.96;1:18:-4.58",
        "smiles": "Cc1c(O)c(C=O)c(O)c(C(=O)CC(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "syn-Stemoden-19-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta-stemod-13(17)-en-19-oate; syn-Stemoden-19-oate; syn-stemod-13(17)-en-19-oate; syn-stemod-13(17)-en-19-oic acid; syn-stemoden-19-oate; syn-stemoden-19-oic acid",
            "KEGG: C20208",
            "MetaCyc: CPD-16681"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O2",
        "id": "cpd21441",
        "inchikey": "REZQHIIQALKSCD-WKSOIMLMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "syn-Stemoden-19-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.84",
        "pkb": "",
        "smiles": "C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1[C@@](C)(C(=O)[O-])CCC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Meconic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Meconic acid; Poppy acid",
            "KEGG: C20209"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -237.04,
        "deltagerr": 1.78,
        "formula": "C7H2O7",
        "id": "cpd21442",
        "inchikey": "ZEGRKMXCOCRTCS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "Meconic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:1.50;1:11:2.37;1:14:9.35",
        "pkb": "1:3:-5.71;1:7:-8.79;1:14:-4.83",
        "smiles": "O=C([O-])c1cc(=O)c(O)c(C(=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eugenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-5-hydroxy-7-methoxychromone; Eugenin",
            "KEGG: C20210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.34,
        "deltagerr": 1.88,
        "formula": "C11H10O4",
        "id": "cpd21443",
        "inchikey": "SUTUBQHKZRNZRA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "Eugenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:7.38",
        "pkb": "1:10:-5.49;1:11:-4.74;1:13:-8.13;1:15:-6.43",
        "smiles": "COc1cc(O)c2c(=O)cc(C)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Yakuchinone A",
        "abstract_compound": null,
        "aliases": [
            "Name: Yakuchinone A; Yakuchinone-A",
            "KEGG: C20211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.75,
        "deltagerr": 1.58,
        "formula": "C20H24O3",
        "id": "cpd21444",
        "inchikey": "TXELARZTKDBEKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Yakuchinone A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.95",
        "pkb": "1:15:-7.35;1:16:-4.89;1:18:-5.10",
        "smiles": "COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Steviol",
        "abstract_compound": null,
        "aliases": [
            "Name: Steviol",
            "KEGG: C20212"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O3",
        "id": "cpd21445",
        "inchikey": "QFVOYBUQQBFCRH-VQSWZGCSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "Steviol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.70;1:23:19.29",
        "pkb": "1:23:-0.92",
        "smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Annonacin",
        "abstract_compound": null,
        "aliases": [
            "Name: Annonacin",
            "KEGG: C20213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 438.14,
        "deltagerr": 2.75,
        "formula": "C35H64O7",
        "id": "cpd21446",
        "inchikey": "XNODZYPOIPVPRF-CGWDHHCXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "Annonacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.48;1:28:13.99;1:37:13.38;1:39:18.48;1:40:15.27",
        "pkb": "1:5:-4.20;1:19:-3.15;1:28:-3.15;1:39:-1.27;1:40:-2.72;1:41:-6.89",
        "smiles": "CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Andrographolide",
        "abstract_compound": null,
        "aliases": [
            "Name: Andrographolide",
            "KEGG: C20214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.94,
        "deltagerr": 5.59,
        "formula": "C20H30O5",
        "id": "cpd21447",
        "inchikey": "BOJKULTULYSRAS-OTESTREVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "Andrographolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.52;1:22:13.48;1:24:15.28",
        "pkb": "1:11:-2.96;1:21:-6.94;1:22:-3.44;1:24:-2.79",
        "smiles": "C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homocapsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Homocapsaicin; Homocapsaicin I; homocapsaicin",
            "KEGG: C20215",
            "MetaCyc: CPD-9331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.81,
        "deltagerr": 1.52,
        "formula": "C19H29NO3",
        "id": "cpd21448",
        "inchikey": "JKIHLSTUOQHAFF-VQHVLOKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "Homocapsaicin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.93;1:11:15.68",
        "pkb": "1:7:-5.10;1:8:-4.89;1:20:-1.42",
        "smiles": "COc1cc(CNC(=O)CCCCC/C=C/C(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nordihydrocapsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-methyl nordihydrocapsaicin; N-((4-H ydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide; N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide; Nordihydrocapsaicin; Octanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyl-; nordihydrocapsacin",
            "KEGG: C20216",
            "MetaCyc: CPD-9182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 176.47,
        "deltagerr": 1.34,
        "formula": "C17H27NO3",
        "id": "cpd21449",
        "inchikey": "VQEONGKQWIFHMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "Nordihydrocapsaicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.93;1:11:15.95",
        "pkb": "1:7:-5.10;1:8:-4.89;1:20:-1.42",
        "smiles": "COc1cc(CNC(=O)CCCCCC(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabidivarin",
        "abstract_compound": null,
        "aliases": [
            "Name: CBDV; Cannabidivarin",
            "KEGG: C20217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 227.32,
        "deltagerr": 2.44,
        "formula": "C19H26O2",
        "id": "cpd21450",
        "inchikey": "REOZWEGFPHTFEI-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "Cannabidivarin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.13;1:15:10.58",
        "pkb": "1:14:-5.72;1:15:-5.72",
        "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabielsoin",
        "abstract_compound": null,
        "aliases": [
            "Name: CBE; Cannabielsoin; Cannabielsoin A",
            "KEGG: C20218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.63,
        "deltagerr": 2.49,
        "formula": "C21H30O3",
        "id": "cpd21451",
        "inchikey": "RBEAVAMWZAJWOI-MTOHEIAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "Cannabielsoin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.89;1:24:14.02",
        "pkb": "1:12:-5.49;1:13:-4.89;1:24:-3.23",
        "smiles": "C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cannabigerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CBG; Cannabigerol",
            "KEGG: C20219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 300.39,
        "deltagerr": 1.92,
        "formula": "C21H32O2",
        "id": "cpd21452",
        "inchikey": "QXACEHWTBCFNSA-SFQUDFHCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "Cannabigerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.16;1:13:10.62",
        "pkb": "1:12:-5.72;1:13:-5.72",
        "smiles": "CCCCCc1cc(O)c(C/C=C(\\C)CCC=C(C)C)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AM251",
        "abstract_compound": null,
        "aliases": [
            "Name: AM 251; AM-251; AM251",
            "KEGG: C20220"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.65,
        "deltagerr": 3.34,
        "formula": "C22H21Cl2IN4O",
        "id": "cpd21453",
        "inchikey": "BUZAJRPLUGXRAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.0,
        "name": "AM251",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.80",
        "pkb": "1:5:-1.13;1:8:1.68",
        "smiles": "Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6E)-8-Oxolinalool",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E)-8-Oxolinalool; (6E)-8-oxolinalool; trans-8-Oxolinalool",
            "KEGG: C20221",
            "MetaCyc: CPD-14000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.44,
        "deltagerr": 0.89,
        "formula": "C10H16O2",
        "id": "cpd21454",
        "inchikey": "HRVZNWRZLYDLBU-RMKNXTFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(6E)-8-Oxolinalool",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.46",
        "pkb": "1:5:-1.29;1:12:-4.18",
        "smiles": "C=CC(C)(O)CC/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6E)-8-Hydroxygeranial",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal; (6E)-8-Hydroxygeranial; (6E)-8-hydroxygeranial; (E,E)-8-hydroxy-3,7-dimethylocta-2,6-dienal; 10-hydroxygeranial; trans,trans-8-hydroxy-3,7-dimethylocta-2,6-dienal",
            "KEGG: C20222",
            "MetaCyc: CPD-9977",
            "PlantCyc: CPD-9977",
            "PoplarCyc: CPD-9977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 134.35,
        "deltagerr": 1.05,
        "formula": "C10H16O2",
        "id": "cpd21455",
        "inchikey": "WTWGQWLNUNSMGM-TXFIJWAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(6E)-8-Hydroxygeranial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.64",
        "pkb": "1:1:-2.08;1:10:-4.06",
        "smiles": "C/C(=C\\CC/C(C)=C/C=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6E)-8-oxogeraniol",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E)-8-Oxogeraniol; (6E)-8-oxogeraniol; 10-oxogeraniol",
            "KEGG: C20223",
            "MetaCyc: CPD-9976",
            "PlantCyc: CPD-9976",
            "PoplarCyc: CPD-9976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 134.35,
        "deltagerr": 1.05,
        "formula": "C10H16O2",
        "id": "cpd21456",
        "inchikey": "FRKZCCBKUZTFCA-TXFIJWAUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(6E)-8-oxogeraniol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.33",
        "pkb": "1:1:-4.17;1:10:-2.22",
        "smiles": "C/C(C=O)=C\\CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coniferyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Coniferyl ester",
            "KEGG: C20224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11O4R",
        "id": "cpd21457",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Coniferyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.98",
        "pkb": "1:4:-4.74;1:7:-5.09;1:16:-5.42",
        "smiles": "*C(=O)OC/C=C/c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coniferyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Coniferyl acetate; coniferyl acetate",
            "AraCyc: CPD-9875",
            "CornCyc: CPD-9875",
            "KEGG: C20225",
            "MetaCyc: CPD-9875",
            "PlantCyc: CPD-9875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.89,
        "deltagerr": 1.27,
        "formula": "C12H14O4",
        "id": "cpd21458",
        "inchikey": "XLZFUNZRKIQHOL-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Coniferyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.98",
        "pkb": "1:4:-4.89;1:7:-5.09;1:16:-7.01",
        "smiles": "COc1cc(/C=C/COC(C)=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzil",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Diphenylethane-1,2-dione; 1,2-diphenylethane-1,2-dione; Benzil; benzil",
            "KEGG: C20226",
            "MetaCyc: CPD-13931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.96,
        "deltagerr": 1.3,
        "formula": "C14H10O2",
        "id": "cpd21459",
        "inchikey": "WURBFLDFSFBTLW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "Benzil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-8.55",
        "smiles": "O=C(C(=O)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-Benzoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-1,2-diphenylethanone; (S)-Benzoin; (S)-benzoin",
            "KEGG: C20227",
            "MetaCyc: CPD-13932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.78,
        "deltagerr": 1.24,
        "formula": "C14H12O2",
        "id": "cpd21460",
        "inchikey": "ISAOCJYIOMOJEB-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "(S)-Benzoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.62",
        "pkb": "1:6:-3.84;1:10:-8.06",
        "smiles": "O=C(c1ccccc1)[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Benzoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-hydroxy-1,2-diphenylethanone; (R)-Benzoin; (R)-benzoin",
            "KEGG: C20228",
            "MetaCyc: CPD-13933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.78,
        "deltagerr": 1.24,
        "formula": "C14H12O2",
        "id": "cpd21461",
        "inchikey": "ISAOCJYIOMOJEB-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "(R)-Benzoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.62",
        "pkb": "1:6:-3.84;1:10:-8.06",
        "smiles": "O=C(c1ccccc1)[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-Hydroxy-alpha-humulene",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-Hydroxy-alpha-humulene; 10-hydroxy-alpha-humulene; 8-hydroxy-alpha-humulene",
            "KEGG: C20229",
            "MetaCyc: CPD-11422",
            "PlantCyc: CPD-11422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 239.61,
        "deltagerr": 2.8,
        "formula": "C15H24O",
        "id": "cpd21462",
        "inchikey": "NLCQRJBYGGWZRQ-SKTNYSRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "10-Hydroxy-alpha-humulene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:17.47",
        "pkb": "1:16:-1.72",
        "smiles": "C/C1=C\\CC(C)(C)/C=C/C(O)/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Sabinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1R)-sabinene; (+)-Sabinene; (+)-sabinene; (1R)-sabinene; (1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane; (1R,5R)-sabinene",
            "KEGG: C20230",
            "MetaCyc: CPD-14013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.08,
        "deltagerr": 4.27,
        "formula": "C10H16",
        "id": "cpd21463",
        "inchikey": "NDVASEGYNIMXJL-NXEZZACHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-Sabinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@]2(C(C)C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-3-Ureidoacrylate peracid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid; (Z)-3-Ureidoacrylate peracid; (Z)-3-ureidoacrylate peracid; Ureidoperacrylic acid; peroxy ureidoacrylate; ureidoacrylate peracid; ureidoperacrylic acid",
            "EcoCyc: CPD0-2338",
            "KEGG: C20231",
            "MetaCyc: CPD0-2338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.21,
        "deltagerr": 1.17,
        "formula": "C4H6N2O4",
        "id": "cpd21464",
        "inchikey": "AJFKXWQDHFYKFK-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "(Z)-3-Ureidoacrylate peracid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.22;1:10:7.39",
        "pkb": "1:4:-6.52;1:9:-9.75;1:10:-6.13",
        "smiles": "NC(=O)N/C=C\\C(=O)OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-2-Methylureidoacrylate peracid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3-(carbamoylamino)-2-methylprop-2-eneperoxoic acid; (Z)-2-Methylureidoacrylate peracid; (Z)-2-methylureidoacrylate peracid; (Z)-2-methylureidoperacrylic acid",
            "AraCyc: CPD-13927",
            "CornCyc: CPD-13927",
            "EcoCyc: CPD-13927",
            "KEGG: C20232",
            "MetaCyc: CPD-13927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.96,
        "deltagerr": 1.17,
        "formula": "C5H8N2O4",
        "id": "cpd21465",
        "inchikey": "GHIKATUDZMBUJC-IHWYPQMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "(Z)-2-Methylureidoacrylate peracid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.19;1:10:7.36",
        "pkb": "1:4:-6.31;1:9:-9.77;1:10:-6.14",
        "smiles": "C/C(=C/NC(N)=O)C(=O)OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Hydroxylupanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-Hydroxylupanine; 17-hydroxylupanine",
            "KEGG: C20233",
            "MetaCyc: CPD-13928"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N2O2",
        "id": "cpd21466",
        "inchikey": "LCORZQTZVFOPGT-BVIXPPBVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "17-Hydroxylupanine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.29",
        "pkb": "1:12:-0.57;1:13:8.41;1:19:-3.55",
        "smiles": "O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Guanidino-3-methyl-2-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Carbamimidamido-3-methyl-2-oxopentanoate; 5-Guanidino-3-methyl-2-oxopentanoate; 5-guanidino-3-methyl-2-oxo-pentanoate; 5-guanidino-3-methyl-2-oxopentanoate",
            "KEGG: C20234",
            "MetaCyc: CPD-12430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.7,
        "deltagerr": 1.32,
        "formula": "C7H13N3O3",
        "id": "cpd21467",
        "inchikey": "HLXRGRMMMNFZHD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "5-Guanidino-3-methyl-2-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.01",
        "pkb": "1:6:-9.76;1:7:-0.81;1:12:12.40",
        "smiles": "CC(CCNC(N)=[NH2+])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-Methylgeranyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-Methylgeranyl diphosphate; (E)-2-methylgeranyl diphosphate",
            "KEGG: C20235",
            "MetaCyc: CPD-14015"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -217.42,
        "deltagerr": 1.49,
        "formula": "C11H20O7P2",
        "id": "cpd21468",
        "inchikey": "PRUWPPRJQIGKNB-ZHACJKMWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "(E)-2-Methylgeranyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.20;1:10:1.77;1:11:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C(\\C)COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-Mannopyranosyl-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-Mannopyranosyl-D-glucopyranose; 4-O-beta-D-mannopyranosyl-D-glucopyranose; beta-D-mannosyl-(1->4)-D-glucose; beta-D-mannosyl-(1->4)-beta-D-glucose; mannosylglucose",
            "KEGG: C20236",
            "MetaCyc: CPD-14017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd21469",
        "inchikey": "GUBGYTABKSRVRQ-OKIQBEFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "4-O-beta-D-Mannopyranosyl-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.78;1:9:11.25;1:10:14.41;1:11:13.32;1:16:14.00;1:19:12.80;1:21:15.22;1:23:12.17",
        "pkb": "1:7:-2.98;1:9:-4.39;1:10:-3.94;1:11:-3.69;1:16:-3.68;1:19:-3.65;1:21:-2.98;1:23:-3.95",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Maltose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranosyl-(1->4)-1-O-phosphonato-alpha-D-glucopyranose; alpha-Maltose 1-phosphate; alpha-maltose 1-phosphate; alpha-maltose-1-phosphate",
            "KEGG: C20237",
            "MetaCyc: CPD-13997"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -372.74,
        "deltagerr": 0.56,
        "formula": "C12H21O14P",
        "id": "cpd21470",
        "inchikey": "VRKQBSISJQUWFI-QUYVBRFLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "alpha-Maltose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.18;1:11:15.01;1:14:11.95;1:18:12.49;1:21:13.85;1:22:14.46;1:25:1.16;1:26:6.22",
        "pkb": "1:9:-3.69;1:11:-2.98;1:14:-3.96;1:18:-3.95;1:21:-3.68;1:22:-3.65",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-Ethylmalonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-Ethylmalonyl-CoA; (2R)-ethylmalonyl-CoA; (R)-ethylmalonyl-CoA",
            "KEGG: C20238",
            "MetaCyc: CPD-17635"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -489.03,
        "deltagerr": 1.91,
        "formula": "C26H37N7O19P3S",
        "id": "cpd21471",
        "inchikey": "VUGZQVCBBBEZQE-XGVFZYDCSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.0,
        "name": "(2R)-Ethylmalonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.19;1:31:0.92;1:32:5.94;1:46:0.83;1:52:3.96",
        "pkb": "1:38:-1.06;1:40:4.93;1:42:-7.46",
        "smiles": "CC[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Carboxy-5,6,7,8-tetrahydropterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Carboxy-5,6,7,8-tetrahydropterin; 6-Carboxytetrahydropterin; 6-carboxy-5,6,7,8-tetrahydropterin; 6-carboxytetrahydropterin",
            "EcoCyc: CPD0-1699",
            "KEGG: C20239",
            "MetaCyc: CPD0-1699"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.18,
        "deltagerr": 2.58,
        "formula": "C7H8N5O3",
        "id": "cpd21472",
        "inchikey": "QSIYONWVWDSRRO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "6-Carboxy-5,6,7,8-tetrahydropterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.82;1:10:7.82;1:12:17.62;1:14:3.76",
        "pkb": "1:4:0.94;1:12:-3.24",
        "smiles": "Nc1nc2c(c(=O)[nH]1)NC(C(=O)[O-])CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4Z)-2-Hydroxyhexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-Hydroxyhexa-2,4-dienoate; (2Z,4Z)-2-Hydroxyhexa-2,4-dienoic acid; (2Z,4Z)-2-hydroxyhexa-2,4-dienoate",
            "KEGG: C20240",
            "MetaCyc: CPD-13712"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.59,
        "deltagerr": 0.46,
        "formula": "C6H7O3",
        "id": "cpd21473",
        "inchikey": "VPGPQVKJUYKKNN-LDIADDGTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "(2Z,4Z)-2-Hydroxyhexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.78;1:7:12.23",
        "pkb": "1:7:-5.90",
        "smiles": "C/C=C\\C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tricyclene",
        "abstract_compound": null,
        "aliases": [
            "Name: Tricyclene; tricyclene",
            "KEGG: C20241",
            "MetaCyc: CPD-4902",
            "PlantCyc: CPD-4902",
            "RiceCyc: CPD-4902",
            "SorghumCyc: CPD-4902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd21474",
        "inchikey": "RRBYUSWBLVXTQN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "Tricyclene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1(C)C2CC3C(C2)C31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Sabinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(1S)-sabinene; (-)-Sabinene; (-)-sabinene; (1S)-sabinene; (1S,5S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexane; (1S,5S)-sabinene",
            "KEGG: C20242",
            "MetaCyc: CPD-14012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.08,
        "deltagerr": 4.27,
        "formula": "C10H16",
        "id": "cpd21475",
        "inchikey": "NDVASEGYNIMXJL-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(-)-Sabinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@]2(C(C)C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylisoborneol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,7,7-Tetramethyl-exo-bicycloheptan-2-ol; 1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol; 2 methylisoborneol; 2-Methylisoborneol; 2-bornanol, 2-methyl-; 2-methylisoborneol; 3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol; bicyclo(2.2.1)heptan-2-ol, 1,2,7,7-tetramethyl-, exo-",
            "KEGG: C20243",
            "MetaCyc: CPD-14016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.57,
        "deltagerr": 6.19,
        "formula": "C11H20O",
        "id": "cpd21476",
        "inchikey": "LFYXNXGVLGKVCJ-BOBPJJCASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "2-Methylisoborneol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-0.42",
        "smiles": "CC1(C)C2CCC1(C)[C@](C)(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-Pinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-Pinene; (+)-beta-pinene; (1R,5R)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-2-ene; (1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane",
            "KEGG: C20244",
            "MetaCyc: CPD-8755",
            "PlantCyc: CPD-8755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16",
        "id": "cpd21477",
        "inchikey": "WTARULDDTDQWMU-RKDXNWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-beta-Pinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H]2C[C@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-D-glucosamine 3'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-D-glucosamine 3'-phosphate; UDP-N-acetyl-alpha-D-glucosamine 3'-phosphate; UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; UNAG-3P",
            "KEGG: C20245",
            "MetaCyc: CPD-14021"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -714.42,
        "deltagerr": 1.5,
        "formula": "C17H24N3O20P3",
        "id": "cpd21478",
        "inchikey": "OGVYJNPFVHQJJS-CFRASDGPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 687.0,
        "name": "UDP-N-acetyl-D-glucosamine 3'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.79;1:10:9.70;1:14:14.08;1:20:3.18;1:24:1.83;1:30:12.14;1:39:1.02;1:43:6.14",
        "pkb": "1:9:-3.79;1:14:-3.66",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,Z)-2-(2-carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate; 2-[(2R,5Z)-(2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate; 2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate; 2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate; cThz*-P; thiazole tautomer",
            "AraCyc: CPD-13575",
            "CornCyc: CPD-13575",
            "EcoCyc: CPD-13575",
            "KEGG: C20246",
            "MetaCyc: CPD-13575"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -278.09,
        "deltagerr": 2.49,
        "formula": "C7H7NO6PS",
        "id": "cpd21479",
        "inchikey": "PQMCQNOVNFNPFJ-HYIMLASBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.55;1:15:1.67;1:16:6.78",
        "pkb": "1:2:0.31",
        "smiles": "CC1=N[C@@H](C(=O)[O-])S/C1=C\\COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphate; 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate; 4-Methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylate; cThz-P",
            "AraCyc: CPD-13576",
            "CornCyc: CPD-13576",
            "KEGG: C20247",
            "MetaCyc: CPD-13576"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -302.49,
        "deltagerr": 1.59,
        "formula": "C7H7NO6PS",
        "id": "cpd21480",
        "inchikey": "XWECMAHAKFWYNV-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:1.65;1:13:6.69;1:15:2.98",
        "pkb": "1:2:-0.76",
        "smiles": "Cc1nc(C(=O)[O-])sc1CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Carboxy-7-carbaguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Carboxy-7-carbaguanine; 7-Carboxy-7-deazaguanine; 7-carboxy-7-deazaguanine",
            "EcoCyc: CPD-13043",
            "KEGG: C20248",
            "MetaCyc: CPD-13043"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.72,
        "deltagerr": 2.43,
        "formula": "C7H5N4O3",
        "id": "cpd21481",
        "inchikey": "XIUIRSLBMMTDSK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "7-Carboxy-7-carbaguanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.26;1:9:11.00;1:13:4.38",
        "pkb": "1:3:3.72;1:11:-5.04",
        "smiles": "Nc1nc2[nH]cc(C(=O)[O-])c2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-3-Peroxyaminoacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-3-Peroxyaminoacrylate; (Z)-3-peroxyaminoacrylate; aminoacrylate peracid; peroxy aminoacrylate",
            "EcoCyc: CPD0-2340",
            "KEGG: C20249",
            "MetaCyc: CPD0-2340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.71,
        "deltagerr": 0.77,
        "formula": "C3H5NO3",
        "id": "cpd21482",
        "inchikey": "WQKGFGLGYOHJOG-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "(Z)-3-Peroxyaminoacrylate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.58;1:7:7.39",
        "pkb": "1:1:-4.77;1:7:-6.13",
        "smiles": "N/C=C\\C(=O)OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-2-Methylperoxyaminoacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2-Methylperoxyaminoacrylate; (Z)-2-methyl-peroxyaminoacrylate",
            "AraCyc: CPD-13930",
            "CornCyc: CPD-13930",
            "EcoCyc: CPD-13930",
            "KEGG: C20250",
            "MetaCyc: CPD-13930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.46,
        "deltagerr": 0.77,
        "formula": "C4H7NO3",
        "id": "cpd21483",
        "inchikey": "DYYSAMFOJRGAMQ-IHWYPQMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "(Z)-2-Methylperoxyaminoacrylate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.55;1:7:7.36",
        "pkb": "1:1:-4.89;1:7:-6.14",
        "smiles": "C/C(=C/N)C(=O)OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Keto-D-chiro-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexanone; 1-Keto-D-chiro-inositol; 1-keto-D-chiro-inositol; 2,4,6/3,5-pentahydroxycyclohexanone; 2-keto-myo-inositol; 2D-2,3,5/4,6-Pentahydroxycyclohexanone; 2D-2,3,5/4,6-pentahydroxycyclohexanone; scyllo-inosine; scyllo-inosose",
            "BrachyCyc: CPD-365",
            "KEGG: C20251",
            "MetaCyc: CPD-365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.38,
        "deltagerr": 1.76,
        "formula": "C6H10O6",
        "id": "cpd21484",
        "inchikey": "VYEGBDHSGHXOGT-QFYCRYKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "1-Keto-D-chiro-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.86;1:8:14.32;1:9:13.28;1:11:15.27;1:12:12.49",
        "pkb": "1:7:-3.99;1:8:-3.69;1:9:-3.69;1:10:-8.65;1:11:-3.66;1:12:-3.99",
        "smiles": "O=C1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Androstene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Androstene-3,17-dione; 5-androstene-3,17-dione; androst-5-ene-3,17-dione",
            "AraCyc: CPD66-29",
            "CornCyc: CPD66-29",
            "KEGG: C20252",
            "MetaCyc: CPD66-29"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.88,
        "deltagerr": 6.88,
        "formula": "C19H26O2",
        "id": "cpd21485",
        "inchikey": "SQGZFRITSMYKRH-QAGGRKNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "5-Androstene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:16.17",
        "pkb": "1:19:-7.75;1:21:-7.15",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aminoacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-3-Aminoacrylate; (Z)-3-aminoacrylate; 3-aminoacrylate; Aminoacrylate; aminoacrylate",
            "EcoCyc: CPD0-2339",
            "KEGG: C20253",
            "MetaCyc: CPD0-2339"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.29,
        "deltagerr": 0.83,
        "formula": "C3H4NO2",
        "id": "cpd21486",
        "inchikey": "YTLYLLTVENPWFT-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "Aminoacrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:2.48",
        "pkb": "1:1:6.65",
        "smiles": "N/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ureidoacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3-(carbamoylamino)prop-2-enoate; (Z)-3-Ureidoacrylate; 3-ureidoacrylate; Ureidoacrylate",
            "EcoCyc: CPD0-2331",
            "KEGG: C20254",
            "MetaCyc: CPD0-2331"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.33,
        "deltagerr": 0.79,
        "formula": "C4H5N2O3",
        "id": "cpd21487",
        "inchikey": "JDSSVQWHYUVDDF-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "Ureidoacrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.10;1:8:3.19",
        "pkb": "1:4:-6.57",
        "smiles": "NC(=O)N/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate; (2S,4S)-4-Hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate; (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate; HTPA",
            "BiGG: 23dhdp",
            "KEGG: C20258",
            "MetaCyc: CPD-14443"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -108.41,
        "deltagerr": 0.89,
        "formula": "C7H7NO5",
        "id": "cpd21488",
        "inchikey": "DVTPRYHENFBCII-IMJSIDKUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "(2S,4S)-4-Hydroxy-2,3,4,5-tetrahydrodipicolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.13;1:11:3.87;1:13:15.09",
        "pkb": "1:2:-2.26;1:13:-2.79",
        "smiles": "O=C([O-])C1=N[C@H](C(=O)[O-])C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mertansine",
        "abstract_compound": null,
        "aliases": [
            "Name: DM 1; Mertansine",
            "KEGG: C20259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H48ClN3O10S",
        "id": "cpd21489",
        "inchikey": "ANZJBCHSOXCCRQ-ZWDGMZQKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 737.0,
        "name": "Mertansine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.40;1:23:16.12;1:33:11.73;1:50:10.10",
        "pkb": "1:31:-3.56;1:33:-4.02;1:35:-4.73;1:47:-1.92;1:48:-4.16",
        "smiles": "COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)C(OC)/C=C\\C=C(/C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Thujan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Isothujone; (+)-Thujan-3-one; (+)-thujan-3-one; D-3-thujone",
            "KEGG: C20260",
            "MetaCyc: CPD-13996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.66,
        "deltagerr": 3.57,
        "formula": "C10H16O",
        "id": "cpd21490",
        "inchikey": "USMNOWBWPHYOEA-NRPADANISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-Thujan-3-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.42",
        "smiles": "CC(C)[C@]12CC(=O)[C@@H](C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Thujan-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Thujan-3-ol; (+)-thujan-3-ol; D-3-thujanol",
            "KEGG: C20261",
            "MetaCyc: CPD-13995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.22,
        "deltagerr": 3.58,
        "formula": "C10H18O",
        "id": "cpd21491",
        "inchikey": "DZVXRFMREAADPP-XKNYDFJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(+)-Thujan-3-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.66",
        "pkb": "1:11:-1.20",
        "smiles": "CC(C)[C@]12C[C@H](O)[C@@H](C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Zerumbone",
        "abstract_compound": null,
        "aliases": [
            "Name: Zerumbone; zerumbone",
            "KEGG: C20262",
            "MetaCyc: CPD-11421",
            "PlantCyc: CPD-11421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 224.07,
        "deltagerr": 2.8,
        "formula": "C15H22O",
        "id": "cpd21492",
        "inchikey": "GIHNTRQPEMKFKO-SKTNYSRSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "Zerumbone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-4.43",
        "smiles": "C/C1=C\\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threo-7,8-Dihydrobiopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: L-threo-7,8-Dihydrobiopterin; L-threo-7,8-dihydrobiopterin",
            "KEGG: C20263",
            "MetaCyc: CPD-14203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.72,
        "deltagerr": 2.6,
        "formula": "C9H13N5O3",
        "id": "cpd21493",
        "inchikey": "FEMXZDUTFRTWPE-BBIVZNJYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "id": "cpd21518",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(GlcNAc)6(Man)3(Asn)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(GlcNAc)7(Man)3(Asn)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (GlcNAc)7(Man)3(Asn)1",
            "KEGG: G00022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21519",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(GlcNAc)7(Man)3(Asn)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tn antigen",
        "abstract_compound": null,
        "aliases": [
            "Name: Tn antigen",
            "KEGG: G00023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21520",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tn antigen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1",
            "KEGG: G00025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21521",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)1(GalNAc)1(Neu5Ac)1(Ser/Thr)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)1(GalNAc)1(Neu5Ac)1(Ser/Thr)1",
            "KEGG: G00026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21522",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)1(GalNAc)1(Neu5Ac)1(Ser/Thr)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)1(GalNAc)1(Neu5Ac)2(Ser/Thr)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)1(GalNAc)1(Neu5Ac)2(Ser/Thr)1",
            "KEGG: G00027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21523",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)1(GalNAc)1(Neu5Ac)2(Ser/Thr)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (GalNAc)1(GlcNAc)1(Ser/Thr)1",
            "KEGG: G00028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21524",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(GalNAc)1(GlcNAc)2(Ser/Thr)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (GalNAc)1(GlcNAc)2(Ser/Thr)1",
            "KEGG: G00029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21525",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(GalNAc)1(GlcNAc)2(Ser/Thr)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (GalNAc)1(GlcNAc)1(Ser/Thr)1",
            "KEGG: G00031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21526",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1",
            "KEGG: G00032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21527",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)1(GalNAc)1(GlcNAc)1(Ser/Thr)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sialyl-Tn antigen",
        "abstract_compound": null,
        "aliases": [
            "Name: Sialyl-Tn antigen",
            "KEGG: G00035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21528",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sialyl-Tn antigen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lc3Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: Lc3Cer",
            "KEGG: G00036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21529",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lc3Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)3(Glc)1(GlcNAc)1(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)3(Glc)1(GlcNAc)1(Cer)1",
            "KEGG: G00038",
            "iRS1563: M_G00038_c",
            "iRS1597: G00038_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21530",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)3(Glc)1(GlcNAc)1(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type IB glycolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Type IB glycolipid",
            "AlgaGEM: S_Type_32_IB_32_glycolipid_c",
            "AraGEM: S_Type_32_IB_32_glycolipid_c",
            "KEGG: G00039",
            "Maize_C4GEM: S_Type_32_IB_32_glycolipid_c",
            "iRS1563: M_G00039_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21531",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type IB glycolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)3(Glc)1(GlcNAc)1(LFuc)2(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)3(Glc)1(GlcNAc)1(LFuc)2(Cer)1",
            "KEGG: G00040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21532",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)3(Glc)1(GlcNAc)1(LFuc)2(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type IA glycolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Type IA glycolipid",
            "KEGG: G00042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21533",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type IA glycolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)2(GalNAc)1(Glc)1(GlcNAc)1(LFuc)2(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)2(GalNAc)1(Glc)1(GlcNAc)1(LFuc)2(Cer)1",
            "KEGG: G00043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21534",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)2(GalNAc)1(Glc)1(GlcNAc)1(LFuc)2(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IV2Fuc-Lc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: IV2-a-Fuc-Lc4Cer; IV2Fuc-Lc4Cer; Type IH glycolipid",
            "AlgaGEM: S_IV2Fuc_45_Lc4Cer_c",
            "AraGEM: S_IV2Fuc_45_Lc4Cer_c",
            "KEGG: G00044",
            "Maize_C4GEM: S_IV2Fuc_45_Lc4Cer_c",
            "iRS1563: M_G00044_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21535",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "IV2Fuc-Lc4Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IV2Fuc,III4Fuc-Lc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: IV2-a-Fuc,III4-a-Fuc-Lc4Cer; IV2Fuc,III4Fuc-Lc4Cer; Leb glycolipid",
            "KEGG: G00045"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21536",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "IV2Fuc,III4Fuc-Lc4Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fuc-Lc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: Fuc-Lc4Cer; III4-a-Fuc-Lc4Cer; Lea glycolipid",
            "KEGG: G00046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21537",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fuc-Lc4Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-isoLM1",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-isoLM1; IV3-a-Neu5Ac-Lc4Cer; sLc4Cer",
            "KEGG: G00047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21538",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3'-isoLM1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fuc-3'-isoLM1",
        "abstract_compound": null,
        "aliases": [
            "Name: Fuc-3'-isoLM1; IV3-a-Neu5Ac,III4-a-Fuc-Lc4Cer",
            "KEGG: G00048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21539",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fuc-3'-isoLM1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nLc5Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: nLc5Cer",
            "AlgaGEM: S_nLc5Cer_c",
            "AraGEM: S_nLc5Cer_c",
            "KEGG: G00051",
            "Maize_C4GEM: S_nLc5Cer_c",
            "iRS1563: M_G00051_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21540",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "nLc5Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type II B antigen",
        "abstract_compound": null,
        "aliases": [
            "Name: Type II B antigen",
            "AlgaGEM: S_Type_32_II_32_B_32_antigen_c",
            "AraGEM: S_Type_32_II_32_B_32_antigen_c",
            "KEGG: G00052",
            "Maize_C4GEM: S_Type_32_II_32_B_32_antigen_c",
            "iRS1563: M_G00052_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21541",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type II B antigen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type II A antigen",
        "abstract_compound": null,
        "aliases": [
            "Name: Type II A antigen",
            "KEGG: G00054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21542",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type II A antigen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IV2Fuc-nLc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: IV2-a-Fuc-nLc4Cer; IV2Fuc-nLc4Cer; Type IIH glycolipid",
            "AlgaGEM: S_IV2Fuc_45_nLc4Cer_c",
            "AraGEM: S_IV2Fuc_45_nLc4Cer_c",
            "KEGG: G00055",
            "Maize_C4GEM: S_IV2Fuc_45_nLc4Cer_c",
            "iRS1563: M_G00055_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21543",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "IV2Fuc-nLc4Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "III3,IV2Fuc-nLc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: III3,IV2Fuc-nLc4Cer; IV2-a-Fuc,III3-a-Fuc-nLc4Cer; Ley glycolipid",
            "KEGG: G00056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21544",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "III3,IV2Fuc-nLc4Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)3(GalNAc)1(Glc)1(GlcNAc)1(LFuc)1(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)3(GalNAc)1(Glc)1(GlcNAc)1(LFuc)1(Cer)1",
            "KEGG: G00057",
            "iRS1563: M_G00057_c",
            "iRS1597: G00057_c"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21545",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)3(GalNAc)1(Glc)1(GlcNAc)1(LFuc)1(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Type IIIH glycolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Type IIIH glycolipid",
            "AlgaGEM: S_Type_32_IIIH_32_glycolipid_c",
            "AraGEM: S_Type_32_IIIH_32_glycolipid_c",
            "KEGG: G00058",
            "Maize_C4GEM: S_Type_32_IIIH_32_glycolipid_c",
            "iRS1563: M_G00058_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21546",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type IIIH glycolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type IIIA glycolipid",
        "abstract_compound": null,
        "aliases": [
            "Name: Type IIIA glycolipid",
            "KEGG: G00059"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21547",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type IIIA glycolipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "III3Fuc-nLc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: III3-a-Fuc-nLc4Cer; III3Fuc-nLc4Cer; LNF III cer; Lacto-N-fucopentaosyl III ceramide; SSEA-1",
            "KEGG: G00060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "III3Fuc-nLc4Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Sialyl-6-paragloboside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'-LM1; IV6-a-Neu5Ac-nLc4Cer; Sialyl-6-paragloboside",
            "KEGG: G00061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21549",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sialyl-6-paragloboside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sialyl-3-paragloboside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-LM1; IV3-a-Neu5Ac-nLc4Cer; Sialyl-3-paragloboside; snLc4Cer",
            "KEGG: G00062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21550",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sialyl-3-paragloboside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IV3NeuAc,III3Fuc-nLc4Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: IV3-a-NeuAc,III3-a-Fuc-nLc4Cer; IV3NeuAc,III3Fuc-nLc4Cer",
            "KEGG: G00063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21551",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "IV3NeuAc,III3Fuc-nLc4Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',8'-LD1",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',8'-LD1",
            "KEGG: G00064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21552",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3',8'-LD1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nLc5Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: nLc5Cer",
            "KEGG: G00066"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21553",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "nLc5Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Primary Database"
    },
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        "abbreviation": "nLc6Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: i-antigen; nLc6Cer",
            "AlgaGEM: S_nLc6Cer_c",
            "AraGEM: S_nLc6Cer_c",
            "KEGG: G00067",
            "Maize_C4GEM: S_nLc6Cer_c",
            "iRS1563: M_G00067_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21554",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "nLc6Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nLc7Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: nLc7Cer",
            "KEGG: G00068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21555",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "nLc7Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nLc8Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: nLc8Cer",
            "KEGG: G00069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21556",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "nLc8Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "VI2Fuc-nLc6",
        "abstract_compound": null,
        "aliases": [
            "Name: VI2Fuc-nLc6",
            "AlgaGEM: S_VI2Fuc_45_nLc6_c",
            "AraGEM: S_VI2Fuc_45_nLc6_c",
            "KEGG: G00071",
            "Maize_C4GEM: S_VI2Fuc_45_nLc6_c",
            "iRS1563: M_G00071_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21557",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "VI2Fuc-nLc6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)3(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)3(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
            "KEGG: G00072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21558",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)3(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
            "KEGG: G00073",
            "iRS1563: M_G00073_c",
            "iRS1597: G00073_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21559",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)2(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)2(Cer)1",
            "KEGG: G00074",
            "iRS1563: M_G00074_c",
            "iRS1597: G00074_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21560",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)4(GalNAc)1(Glc)1(GlcNAc)2(LFuc)2(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type IIIAb",
        "abstract_compound": null,
        "aliases": [
            "Name: Type IIIAb",
            "KEGG: G00075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21561",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type IIIAb",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "III3Fuc-nLc6Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: III3Fuc-nLc6Cer",
            "KEGG: G00076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21562",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "III3Fuc-nLc6Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)3(Glc)1(GlcNAc)3(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)3(Glc)1(GlcNAc)3(Cer)1",
            "KEGG: G00077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21563",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)3(Glc)1(GlcNAc)3(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iso-nLc8Cer",
        "abstract_compound": null,
        "aliases": [
            "Name: I-antigen; LacNAc-Lc6Cer; Lactoisooctaosylceramide; iso-nLc8Cer",
            "AlgaGEM: S_iso_45_nLc8Cer_c",
            "AraGEM: S_iso_45_nLc8Cer_c",
            "KEGG: G00078",
            "Maize_C4GEM: S_iso_45_nLc8Cer_c",
            "iRS1563: M_G00078_c"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21564",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "iso-nLc8Cer",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1",
            "KEGG: G00079",
            "iRS1563: M_G00079_c",
            "iRS1597: G00079_c"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21565",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)3(Glc)1(GlcNAc)2(LFuc)2(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)3(Glc)1(GlcNAc)2(LFuc)2(Cer)1",
            "KEGG: G00081"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd21566",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)3(Glc)1(GlcNAc)2(LFuc)2(Cer)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)3(Glc)1(GlcNAc)2(LFuc)3(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)3(Glc)1(GlcNAc)2(LFuc)3(Cer)1",
            "KEGG: G00082"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd21567",
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        "is_obsolete": 0,
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        "mass": 10000000.0,
        "name": "(Gal)3(Glc)1(GlcNAc)2(LFuc)3(Cer)1",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)4(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)4(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
            "KEGG: G00083"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21568",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)4(Glc)1(GlcNAc)2(LFuc)1(Cer)1",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)4(Glc)1(GlcNAc)3(LFuc)1(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)4(Glc)1(GlcNAc)3(LFuc)1(Cer)1",
            "KEGG: G00084"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21569",
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "(Gal)4(Glc)1(GlcNAc)3(LFuc)1(Cer)1",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1",
            "KEGG: G00085"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21570",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)4(Glc)1(GlcNAc)3(LFuc)2(Cer)1",
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        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "(Gal)4(Glc)1(GlcNAc)3(LFuc)3(Cer)1",
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            "Name: VI6NeuAc-nLc6Cer",
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        "abbreviation": "V3Fuc-nLc6Cer",
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            "Name: V3Fuc-nLc6Cer",
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            "KEGG: G00251"
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        "abbreviation": "(Gal)1(GlcNAc)1(Neu5Ac)1",
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        "aliases": [
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            "KEGG: G00393"
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        "name": "Ga2-Cer",
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        "abbreviation": "(GalNAc)2(GlcNAc)4(Man)3",
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        "aliases": [
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        "mass": 10000000.0,
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        "name": "Sda antigen",
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        "abbreviation": "Sda antigen - related compound",
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        "aliases": [
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        "is_obsolete": 0,
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        "name": "Sda antigen - related compound",
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        "abbreviation": "(GlcNAc)1(Man)1",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "(GlcNAc)1(Man)1",
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        "abbreviation": "McOse3Cer",
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        "linked_compound": null,
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        "name": "McOse3Cer",
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        "abbreviation": "(Fruf)1(Gal)2(Glc)1",
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        "aliases": [
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Fruf)1(Gal)2(Glc)1",
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    {
        "abbreviation": "(Glc)1(Man)1",
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Glc)1(Man)1",
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        "abbreviation": "(GlcNAc)2(Man)9(Asn)1",
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        "aliases": [
            "Name: (GlcNAc)2(Man)9(Asn)1",
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(GlcNAc)2(Man)9(Asn)1",
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        "abbreviation": "(Gal)2(GlcNAc)2(S)3",
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        "aliases": [
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        "comprised_of": null,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)2(GlcNAc)2(S)3",
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        "abbreviation": "(Gal)2(GlcNAc)2(S)2",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)2(GlcNAc)2(S)2",
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    {
        "abbreviation": "(Gal)2(GalNAc)1(GlcNAc)1",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd21647",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)2(GalNAc)1(GlcNAc)1",
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        "source": "Primary Database"
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        "abbreviation": "(Fruf)2(Glc)1",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Fruf)2(Glc)1",
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        "abbreviation": "(GalA)2",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
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        "abbreviation": "(GlcA)1(GlcNAc)1",
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
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        "abbreviation": "nLc4",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
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        "abbreviation": "(Glc)1(Xyl)1(Ser)1",
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 1,
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        "mass": 10000000.0,
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        "abbreviation": "(Gal)2(GalNAc)3(Neu5Ac)2(Neu5Gc)1(Ser/Thr)1",
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        "name": "(Gal)2(GalNAc)3(Neu5Ac)2(Neu5Gc)1(Ser/Thr)1",
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    {
        "abbreviation": "(Gal)2(GalNAc)3(Neu5Ac)1(Neu5Gc)1(Ser/Thr)1",
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        "aliases": [
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        "name": "(Gal)2(GalNAc)3(Neu5Ac)1(Neu5Gc)1(Ser/Thr)1",
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        "abbreviation": "Monofucosyllactoisooctaosylceramide",
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            "Maize_C4GEM: S_Monofucosyllactoisooctaosylceramide_c",
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        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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            "KEGG: G13052"
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "(LFuc)1(Ser/Thr)1",
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "(GlcNAc)1(LFuc)1(Ser/Thr)1",
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        "aliases": [
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        "name": "(GlcNAc)1(LFuc)1(Ser/Thr)1",
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        "source": "Primary Database"
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        "abbreviation": "(Gal)1(GlcNAc)1(LFuc)1(Ser/Thr)1",
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        "aliases": [
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        "mass": 10000000.0,
        "name": "(Gal)1(GlcNAc)1(LFuc)1(Ser/Thr)1",
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        "source": "Primary Database"
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        "abbreviation": "(GlcNAc)4(LFuc)1(Man)3(Xyl)1(Asn)1",
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        "abbreviation": "(Gal)1(GlcNAc)3(LFuc)1(Man)3(Asn)1",
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        "aliases": [
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        "deltagerr": 10000000.0,
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        "abbreviation": "(Gal)1(GlcNAc)2(LFuc)1(Man)3(Asn)1",
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        "aliases": [
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        "mass": 10000000.0,
        "name": "(Gal)1(GlcNAc)2(LFuc)1(Man)3(Asn)1",
        "notes": null,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)1(GlcNAc)2(LFuc)2(Man)3(Asn)1",
        "abstract_compound": null,
        "aliases": [
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            "KEGG: G13059"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "(Gal)1(GlcNAc)2(LFuc)2(Man)3(Asn)1",
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    },
    {
        "abbreviation": "(+-)-6-hydroxy-3-oxo-alpha-ionone",
        "abstract_compound": null,
        "aliases": [
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        "deltagerr": 1.93,
        "formula": "C13H18O3",
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        "name": "(+-)-6-hydroxy-3-oxo-alpha-ionone",
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        "abbreviation": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
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            "ChlamyCyc: 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE",
            "CornCyc: 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE",
            "MetaCyc: 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE",
            "PlantCyc: 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE"
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        "linked_compound": null,
        "mass": 777.0,
        "name": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
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        "aliases": [
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            "MetaCyc: 1-2-Beta-D-Glucans"
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        "name": "1-2-Beta-D-Glucans",
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        "pka": "1:20:14.72;1:21:14.37;1:22:14.04;1:23:15.16;1:24:13.67;1:25:13.11;1:26:12.70;1:27:12.24",
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        "abbreviation": "1,2-dihexadecanoyl-sn-glycero-3-phosphocholine",
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        "aliases": [
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        "mass": 733.0,
        "name": "1,2-dihexadecanoyl-sn-glycero-3-phosphocholine",
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            "MetaCyc: 1-3-D-xylooligosaccharides"
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        "mass": 10000000.0,
        "name": "1-3-D-xylooligosaccharides",
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        "pka": "1:17:13.21;1:18:13.64;1:19:14.18;1:20:12.70;1:21:11.85;1:22:12.30",
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        "abbreviation": "1-3-Diacylglycerols",
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        "name": "1-3-Diacylglycerols",
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        "abbreviation": "1-3-alpha-D-Glucans",
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        "aliases": [
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            "AraCyc: 1-3-alpha-D-Glucans",
            "CornCyc: 1-3-alpha-D-Glucans",
            "MetaCyc: 1-3-alpha-D-Glucans"
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        "name": "1-3-alpha-D-Glucans",
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    {
        "abbreviation": "1-3-beta-D-Glucans",
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        "aliases": [
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            "AraCyc: 1-3-beta-D-Glucans",
            "BrachyCyc: 1-3-beta-D-Glucans",
            "ChlamyCyc: 1-3-beta-D-Glucans",
            "CornCyc: 1-3-beta-D-Glucans",
            "MetaCyc: 1-3-beta-D-Glucans"
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        "aliases": [
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            "AraCyc: 1-4-D-xylooligosaccharides",
            "CornCyc: 1-4-D-xylooligosaccharides",
            "EcoCyc: 1-4-D-xylooligosaccharides",
            "MetaCyc: 1-4-D-xylooligosaccharides",
            "PlantCyc: 1-4-D-xylooligosaccharides"
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        "aliases": [
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            "ChlamyCyc: 1-4-alpha-D-Glucan",
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        "abbreviation": "12-Hydroxyjasmonates",
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        "source": "Primary Database"
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        "abbreviation": "16-a-D-Man-16-a-D-Man-Oligosac",
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        "aliases": [
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        "name": "16-a-D-Man-16-a-D-Man-Oligosac",
        "notes": [
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        "pka": "1:30:14.51;1:31:14.09;1:32:13.76;1:33:13.39;1:34:12.81;1:35:12.44;1:36:12.11;1:37:11.69",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "16-alpha-D-Mannosyloligosaccharides",
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        "aliases": [
            "Name: 16-alpha-D-Mannosyloligosaccharides",
            "MetaCyc: 16-alpha-D-Mannosyloligosaccharides"
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        "source": "Primary Database"
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        "abbreviation": "16S-rRNA-2-O-methylcytidine1402",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-2-O-methylcytidine1402",
            "AraCyc: 16S-rRNA-2-O-methylcytidine1402",
            "CornCyc: 16S-rRNA-2-O-methylcytidine1402",
            "EcoCyc: 16S-rRNA-2-O-methylcytidine1402",
            "MetaCyc: 16S-rRNA-2-O-methylcytidine1402"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-2-O-methylcytidine1402",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
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        "abbreviation": "16S-rRNA-2-O-methylcytidine1409",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: 16S-rRNA-2-O-methylcytidine1409"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
        "id": "cpd21812",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-2-O-methylcytidine1409",
        "notes": [
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        "pka": "1:11:19.22;1:16:2.92;1:20:2.34",
        "pkb": "1:12:3.85;1:21:-4.12;1:23:-4.93",
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        "source": "Primary Database"
    },
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        "abbreviation": "16S-rRNA-5-O-methylcytosine1407",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-5-O-methylcytosine1407",
            "AraCyc: 16S-rRNA-5-O-methylcytosine1407",
            "CornCyc: 16S-rRNA-5-O-methylcytosine1407",
            "EcoCyc: 16S-rRNA-5-O-methylcytosine1407",
            "MetaCyc: 16S-rRNA-5-O-methylcytosine1407"
        ],
        "charge": -2,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
        "id": "cpd21813",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-5-O-methylcytosine1407",
        "notes": [
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        "pka": "1:11:19.21;1:14:12.73;1:17:2.92;1:21:2.34",
        "pkb": "1:12:3.88;1:14:-3.81;1:23:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-5-O-methylcytosine967",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-5-O-methylcytosine967",
            "EcoCyc: 16S-rRNA-5-O-methylcytosine967",
            "MetaCyc: 16S-rRNA-5-O-methylcytosine967"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
        "id": "cpd21814",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-5-O-methylcytosine967",
        "notes": [
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        "pka": "1:11:19.21;1:14:12.73;1:17:2.92;1:21:2.34",
        "pkb": "1:12:3.88;1:14:-3.81;1:23:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-7-methylguanine1405",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-7-methylguanine1405; N7-methylGuanine1575-in-18StRNAs",
            "MetaCyc: 16S-rRNA-7-methylguanine1405; N7-methylGuanine1575-in-18StRNAs"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N5O11P2R2",
        "id": "cpd21815",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-7-methylguanine1405",
        "notes": [
            "GC"
        ],
        "pka": "1:14:8.76;1:17:12.58;1:20:2.99;1:24:2.39",
        "pkb": "1:12:-5.39;1:13:-0.19;1:17:-3.87;1:26:-4.42",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2c[n+](C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-N1-methyladenine1408",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N1-methyladenine1408",
            "MetaCyc: 16S-rRNA-N1-methyladenine1408"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N1-methyladenine1408",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.59;1:19:2.99;1:23:2.39",
        "pkb": "1:12:5.72;1:13:-2.22;1:14:-6.12;1:17:-3.87;1:25:-4.74",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(C)cnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-N2-methylguanine1207",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N2-methylguanine1207",
            "EcoCyc: 16S-rRNA-N2-methylguanine1207",
            "MetaCyc: 16S-rRNA-N2-methylguanine1207"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd21817",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N2-methylguanine1207",
        "notes": [
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        "pka": "1:15:10.06;1:17:12.59;1:20:3.00;1:24:2.39",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-N2-methylguanine966",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N2-methylguanine966",
            "EcoCyc: 16S-rRNA-N2-methylguanine966",
            "MetaCyc: 16S-rRNA-N2-methylguanine966",
            "SoyCyc: 16S-rRNA-N2-methylguanine966"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd21818",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N2-methylguanine966",
        "notes": [
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        "pka": "1:15:10.06;1:17:12.59;1:20:3.00;1:24:2.39",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
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    {
        "abbreviation": "16S-rRNA-N2methylguanine1516",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N2methylguanine1516",
            "EcoCyc: 16S-rRNA-N2methylguanine1516",
            "MetaCyc: 16S-rRNA-N2methylguanine1516"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd21819",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N2methylguanine1516",
        "notes": [
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        "pka": "1:15:10.06;1:17:12.59;1:20:3.00;1:24:2.39",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-N3-methyluracil1498",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N3-methyluracil1498; 25S-rRNA-N3-methyl-uracil-2634; 25S-rRNA-N3-methyl-uracil-2843",
            "EcoCyc: 16S-rRNA-N3-methyluracil1498",
            "MetaCyc: 16S-rRNA-N3-methyluracil1498; 25S-rRNA-N3-methyl-uracil-2634; 25S-rRNA-N3-methyl-uracil-2843"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N2O12P2R2",
        "id": "cpd21820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N3-methyluracil1498",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.73;1:16:2.99;1:20:2.39",
        "pkb": "1:13:-5.09;1:14:-3.81;1:23:-4.25",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)n(C)c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-N4-methylcytidine1402",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N4-methylcytidine1402",
            "AraCyc: 16S-rRNA-N4-methylcytidine1402",
            "CornCyc: 16S-rRNA-N4-methylcytidine1402",
            "EcoCyc: 16S-rRNA-N4-methylcytidine1402",
            "MetaCyc: 16S-rRNA-N4-methylcytidine1402"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
        "id": "cpd21821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N4-methylcytidine1402",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.10;1:14:12.73;1:17:2.90;1:21:2.34",
        "pkb": "1:12:3.74;1:14:-3.81;1:23:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(NC)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-N6-dimethyladenine1518-1519",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N6-dimethyladenine1518-1519",
            "EcoCyc: 16S-rRNA-N6-dimethyladenine1518-1519",
            "MetaCyc: 16S-rRNA-N6-dimethyladenine1518-1519"
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        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H30N10O16P3R2",
        "id": "cpd21822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N6-dimethyladenine1518-1519",
        "notes": [
            "GC"
        ],
        "pka": "1:38:3.00;1:41:1.70;1:44:1.51",
        "pkb": "1:25:4.34;1:26:4.93;1:27:-7.62;1:28:-4.54;1:29:-1.12",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-N7-methylguanine527",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-N7-methylguanine527",
            "CornCyc: 16S-rRNA-N7-methylguanine527",
            "EcoCyc: 16S-rRNA-N7-methylguanine527",
            "MetaCyc: 16S-rRNA-N7-methylguanine527"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N5O11P2R2",
        "id": "cpd21823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-N7-methylguanine527",
        "notes": [
            "GC"
        ],
        "pka": "1:14:8.76;1:17:12.58;1:20:2.99;1:24:2.39",
        "pkb": "1:12:-5.39;1:13:-0.19;1:17:-3.87;1:26:-4.42",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2c[n+](C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-adenine1408",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-adenine1408; 23S-rRNA-adenine-2030; 25S-rRNA-adenine-2142; 25S-rRNA-adenine-645; 28S-rRNA-adenine-4324; Adenine-34-in-tRNAs; Adenine-37-tRNA-Alas; Adenine-In-Double-Stranded-RNAs; U6-snRNA-Adenines; mRNA-Adenines; rRNA-Adenines; tRNA-Adenines; tRNA-Adenosines-37; tRNA-adenine-37",
            "MetaCyc: 16S-rRNA-adenine1408; 23S-rRNA-adenine-2030; 25S-rRNA-adenine-2142; 25S-rRNA-adenine-645; 28S-rRNA-adenine-4324; Adenine-34-in-tRNAs; Adenine-37-tRNA-Alas; Adenine-In-Double-Stranded-RNAs; U6-snRNA-Adenines; mRNA-Adenines; rRNA-Adenines; tRNA-Adenines; tRNA-Adenosines-37; tRNA-adenine-37"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O10P2R2",
        "id": "cpd21824",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-adenine1408",
        "notes": [
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        ],
        "pka": "1:11:18.54;1:16:12.59;1:18:2.38;1:22:2.02",
        "pkb": "1:11:-6.38;1:12:4.93;1:13:-7.80;1:14:-1.05;1:16:-3.87;1:24:-5.00",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-adenine1518-adenine1519",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-adenine1518-adenine1519",
            "EcoCyc: 16S-rRNA-adenine1518-adenine1519",
            "MetaCyc: 16S-rRNA-adenine1518-adenine1519"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N10O16P3R2",
        "id": "cpd21825",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-adenine1518-adenine1519",
        "notes": [
            "GC"
        ],
        "pka": "1:34:3.01;1:37:1.71;1:40:1.50",
        "pkb": "1:23:4.63;1:24:5.22;1:25:-7.46;1:26:-4.37;1:27:-1.05",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-cytidine1402",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-cytidine1402; Cytidine-34-tRNAIle2; Cytidine-34-tRNAmet; Cytosine-32-In-tRNAs; Cytosine-32-In-tRNAs-Sers; Cytosine-32-tRNA-Thrs; Cytosine-6666-In-Apolipoprotein-B-mRNAs; Cytosine-8-In-tRNAs; Cytosine2278-in-25S-rRNA; Cytosine2870-in-25S-rRNA",
            "AraCyc: 16S-rRNA-cytidine1402",
            "CornCyc: 16S-rRNA-cytidine1402",
            "EcoCyc: 16S-rRNA-cytidine1402",
            "MetaCyc: 16S-rRNA-cytidine1402; Cytidine-34-tRNAIle2; Cytidine-34-tRNAmet; Cytosine-32-In-tRNAs; Cytosine-32-In-tRNAs-Sers; Cytosine-32-tRNA-Thrs; Cytosine-6666-In-Apolipoprotein-B-mRNAs; Cytosine-8-In-tRNAs; Cytosine2278-in-25S-rRNA; Cytosine2870-in-25S-rRNA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O11P2R2",
        "id": "cpd21826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-cytidine1402",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.22;1:13:12.73;1:16:2.91;1:20:2.34",
        "pkb": "1:11:3.82;1:13:-3.81;1:22:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-cytidine1409",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-cytidine1409",
            "MetaCyc: 16S-rRNA-cytidine1409"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O11P2R2",
        "id": "cpd21827",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-cytidine1409",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.22;1:13:12.73;1:16:2.91;1:20:2.34",
        "pkb": "1:11:3.82;1:13:-3.81;1:22:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-cytosine1407",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-cytosine1407",
            "AraCyc: 16S-rRNA-cytosine1407",
            "CornCyc: 16S-rRNA-cytosine1407",
            "EcoCyc: 16S-rRNA-cytosine1407",
            "MetaCyc: 16S-rRNA-cytosine1407"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O11P2R2",
        "id": "cpd21828",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-cytosine1407",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.22;1:13:12.73;1:16:2.91;1:20:2.34",
        "pkb": "1:11:3.82;1:13:-3.81;1:22:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-cytosine967",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-cytosine967",
            "EcoCyc: 16S-rRNA-cytosine967",
            "MetaCyc: 16S-rRNA-cytosine967"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O11P2R2",
        "id": "cpd21829",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-cytosine967",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.22;1:13:12.73;1:16:2.91;1:20:2.34",
        "pkb": "1:11:3.82;1:13:-3.81;1:22:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-guanine-1207",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-guanine-1207; Guanine1575-in-18StRNAs; Guanine37-in-tRNAPhe; Guanosine-2922-in-27S-pre-rRNA; guanosine-34-tRNAs",
            "EcoCyc: 16S-rRNA-guanine-1207",
            "MetaCyc: 16S-rRNA-guanine-1207; Guanine1575-in-18StRNAs; Guanine34-in-tRNAs; Guanine37-in-tRNAPhe; Guanosine-2922-in-27S-pre-rRNA; guanosine-34-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O11P2R2",
        "id": "cpd21830",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-guanine-1207",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-guanine-1405",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-guanine-1405",
            "MetaCyc: 16S-rRNA-guanine-1405"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O11P2R2",
        "id": "cpd21831",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-guanine-1405",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-guanine-527",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-guanine-527",
            "CornCyc: 16S-rRNA-guanine-527",
            "EcoCyc: 16S-rRNA-guanine-527",
            "MetaCyc: 16S-rRNA-guanine-527"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O11P2R2",
        "id": "cpd21832",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-guanine-527",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-guanine-966",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-guanine-966",
            "EcoCyc: 16S-rRNA-guanine-966",
            "MetaCyc: 16S-rRNA-guanine-966",
            "SoyCyc: 16S-rRNA-guanine-966"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O11P2R2",
        "id": "cpd21833",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-guanine-966",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-guanine1516",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-guanine1516",
            "EcoCyc: 16S-rRNA-guanine1516",
            "MetaCyc: 16S-rRNA-guanine1516"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O11P2R2",
        "id": "cpd21834",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-guanine1516",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-pseudouridine516",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-pseudouridine516; rRNA-Pseudouridines",
            "EcoCyc: 16S-rRNA-pseudouridine516",
            "MetaCyc: 16S-rRNA-pseudouridine516; rRNA-Pseudouridines"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd21835",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-pseudouridine516",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:16:2.99;1:20:2.39",
        "pkb": "1:12:-3.67;1:13:-4.76;1:22:-4.07",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-uracil1498",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-uracil1498; 25S-rRNA-uracil-2634; 25S-rRNA-uracil-2843; Uracil-54-in-tRNA; Uracil-6666-apolipoprotein-B-mRNAs; Uracil-8-In-tRNAs; Uracil-tRNAs; Uridine47-in-tRNAPhe; rRNA-uridines",
            "EcoCyc: 16S-rRNA-uracil1498",
            "MetaCyc: 16S-rRNA-uracil1498; 25S-rRNA-uracil-2634; 25S-rRNA-uracil-2843; Uracil-54-in-tRNA; Uracil-6666-apolipoprotein-B-mRNAs; Uracil-8-In-tRNAs; Uracil-tRNAs; Uridine47-in-tRNAPhe; rRNA-uridines"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd21836",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-uracil1498",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16S-rRNA-uridine516",
        "abstract_compound": null,
        "aliases": [
            "Name: 16S-rRNA-uridine516",
            "EcoCyc: 16S-rRNA-uridine516",
            "MetaCyc: 16S-rRNA-uridine516"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd21837",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "16S-rRNA-uridine516",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:16:2.99;1:20:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-Alpha-Hydroxysteroids",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: 17-Alpha-Hydroxysteroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd21838",
        "inchikey": "CBMYJHIOYJEBSB-OBWQPBIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "17-Alpha-Hydroxysteroids",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.30;1:21:19.38",
        "pkb": "1:20:-1.48;1:21:-0.76",
        "smiles": "CC12CCC(O)CC1CCC1C2CCC2(C)C1CC[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-BETA-HYDROXYANDROSTAN-3-ONE",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-BETA-HYDROXYANDROSTAN-3-ONE",
            "CornCyc: 17-BETA-HYDROXYANDROSTAN-3-ONE",
            "MetaCyc: 17-BETA-HYDROXYANDROSTAN-3-ONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd21839",
        "inchikey": "NVKAWKQGWWIWPM-QHDNXLQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "17-BETA-HYDROXYANDROSTAN-3-ONE",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.38",
        "pkb": "1:20:-7.35;1:21:-0.88",
        "smiles": "C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,7-diaminoheptane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-diaminoheptane",
            "EcoCyc: 17-DIAMINOHEPTANE",
            "MetaCyc: 17-DIAMINOHEPTANE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 188.43,
        "deltagerr": 0.83,
        "formula": "C7H20N2",
        "id": "cpd21840",
        "inchikey": "PWSKHLMYTZNYKO-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "1,7-diaminoheptane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:10.51;1:9:9.90",
        "smiles": "[NH3+]CCCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-diaminooctane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-diaminooctane",
            "CornCyc: 18-DIAMINOOCTANE",
            "MetaCyc: 18-DIAMINOOCTANE",
            "PlantCyc: 18-DIAMINOOCTANE",
            "SoyCyc: 18-DIAMINOOCTANE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 209.59,
        "deltagerr": 0.88,
        "formula": "C8H22N2",
        "id": "cpd21841",
        "inchikey": "PWGJDPKCLMLPJW-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "1,8-diaminooctane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:10.51;1:10:9.90",
        "smiles": "[NH3+]CCCCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18S-rRNA-N1-methylpseudouridine-1191",
        "abstract_compound": null,
        "aliases": [
            "Name: 18S-rRNA-N1-methylpseudouridine-1191",
            "MetaCyc: 18S-rRNA-N1-methylpseudouridine-1191"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N2O12P2R2",
        "id": "cpd21842",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "18S-rRNA-N1-methylpseudouridine-1191",
        "notes": [
            "GC"
        ],
        "pka": "1:11:9.64;1:13:13.10;1:17:2.99;1:21:2.39",
        "pkb": "1:13:-3.67;1:14:-4.61;1:23:-3.97",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](c2cn(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18S-rRNA-N6-dimethyladenine1779-1780",
        "abstract_compound": null,
        "aliases": [
            "Name: 18S-rRNA-N6-dimethyladenine1779-1780",
            "MetaCyc: 18S-rRNA-N6-dimethyladenine1779-1780"
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        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H30N10O16P3R2",
        "id": "cpd21843",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "18S-rRNA-N6-dimethyladenine1779-1780",
        "notes": [
            "GC"
        ],
        "pka": "1:38:3.00;1:41:1.70;1:44:1.51",
        "pkb": "1:25:4.34;1:26:4.93;1:27:-7.62;1:28:-4.54;1:29:-1.12",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18S-rRNA-adenine1779-adenine1780",
        "abstract_compound": null,
        "aliases": [
            "Name: 18S-rRNA-adenine1779-adenine1780",
            "MetaCyc: 18S-rRNA-adenine1779-adenine1780"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N10O16P3R2",
        "id": "cpd21844",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "18S-rRNA-adenine1779-adenine1780",
        "notes": [
            "GC"
        ],
        "pka": "1:34:3.01;1:37:1.71;1:40:1.50",
        "pkb": "1:23:4.63;1:24:5.22;1:25:-7.46;1:26:-4.37;1:27:-1.05",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18S-rRNA-pseudouridine-1191",
        "abstract_compound": null,
        "aliases": [
            "Name: 18S-rRNA-pseudouridine-1191",
            "MetaCyc: 18S-rRNA-pseudouridine-1191"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd21845",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "18S-rRNA-pseudouridine-1191",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:16:2.99;1:20:2.39",
        "pkb": "1:12:-3.67;1:13:-4.76;1:22:-4.07",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
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        "abbreviation": "2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid; 2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoate",
            "MetaCyc: 1OXO2YLIDENE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -12.95,
        "deltagerr": 1.98,
        "formula": "C13H9O4",
        "id": "cpd21846",
        "inchikey": "MZXLUQGYWMMWCS-WFMPKDELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.52;1:16:3.24",
        "pkb": "1:14:-6.17;1:15:-7.43",
        "smiles": "O=C([O-])/C(O)=C/C=C1/Cc2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-2-HYDROXYACYLSPHINGOSINE",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-2-HYDROXYACYLSPHINGOSINE",
            "MetaCyc: 2-2-HYDROXYACYLSPHINGOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H38NO4R",
        "id": "cpd21847",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-2-HYDROXYACYLSPHINGOSINE",
        "notes": [
            "GC"
        ],
        "pka": "1:21:12.36;1:22:14.94;1:23:15.55;1:24:14.06",
        "pkb": "1:22:-2.79;1:23:-2.94;1:24:-3.17;1:25:-4.31",
        "smiles": "*C(O)C(=O)N[C@@H](CO)C(O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-3-4-Saturated-L-Phosphatidates",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-3-4-Saturated-L-Phosphatidates",
            "AraCyc: 2-3-4-Saturated-L-Phosphatidates",
            "BrachyCyc: 2-3-4-Saturated-L-Phosphatidates",
            "CornCyc: 2-3-4-Saturated-L-Phosphatidates",
            "EcoCyc: 2-3-4-Saturated-L-Phosphatidates",
            "MetaCyc: 2-3-4-Saturated-L-Phosphatidates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H17O8PR2",
        "id": "cpd21848",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-3-4-Saturated-L-Phosphatidates",
        "notes": [
            "GC"
        ],
        "pka": "1:14:1.32;1:16:6.34",
        "pkb": "1:12:-6.74;1:13:-7.35",
        "smiles": "*CCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",
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        "aliases": [
            "Name: 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",
            "AraCyc: 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",
            "BrachyCyc: 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",
            "ChlamyCyc: 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",
            "CornCyc: 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",
            "MetaCyc: 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H17N4O3R2",
        "id": "cpd21849",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.68;1:14:12.68;1:18:1.59",
        "pkb": "1:12:7.09;1:13:10.55;1:15:5.54;1:16:-7.63",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c(CC[C@H]([NH2+]C)C(=O)[O-])n1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-(5''-phosphoribosyl)-3'-dephospho-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-(5''-phosphoribosyl)-3'-dephospho-CoA; 2-5-phosphoribosyl-3-dephospho-CoA",
            "EcoCyc: 2-5-PHOSPHORIBOSYL-3-DEPHOSPHO-COA",
            "MetaCyc: 2-5-PHOSPHORIBOSYL-3-DEPHOSPHO-COA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H45N8O21P3R2S",
        "id": "cpd21850",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 885.0,
        "name": "2'-(5''-phosphoribosyl)-3'-dephospho-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:45:1.16;1:48:1.56;1:50:3.29;1:62:10.07",
        "pkb": "1:30:7.42;1:34:4.93;1:35:-7.46;1:36:-1.05",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]2n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ACYL-GPE",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ACYL-GPE",
            "AraCyc: 2-ACYL-GPE",
            "CornCyc: 2-ACYL-GPE",
            "EcoCyc: 2-ACYL-GPE",
            "MetaCyc: 2-ACYL-GPE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO7PR",
        "id": "cpd21851",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-ACYL-GPE",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.58;1:11:1.87",
        "pkb": "1:7:10.00;1:8:-2.98;1:9:-5.27",
        "smiles": "*C(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(alpha-lactyl)-TPP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(alpha-lactyl)-TPP; 2-(alpha-lactyl)-ThPP; 2-(alpha-lactyl)-thiamine diphosphate; 2-(alpha-lactyl)-thiamine-pyrophosphate",
            "MetaCyc: 2-ALPHA-LACTYL-THPP"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -482.98,
        "deltagerr": 2.81,
        "formula": "C15H20N4O10P2S",
        "id": "cpd21852",
        "inchikey": "PBCKWCANTYUPCE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "2-(alpha-lactyl)-TPP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:13.67;1:21:3.65;1:23:7.48;1:24:1.77;1:26:2.03",
        "pkb": "1:17:6.48;1:18:-1.15;1:20:-4.07",
        "smiles": "Cc1ncc(C[n+]2c(CC(O)C(=O)[O-])sc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-carboxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-carboxypyrimidine",
            "MetaCyc: 2-AMINO-4-CARBOXYPYRIMIDINE",
            "PlantCyc: 2-AMINO-4-CARBOXYPYRIMIDINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.37,
        "deltagerr": 1.66,
        "formula": "C5H4N3O2",
        "id": "cpd21853",
        "inchikey": "GKFPFLBDQJVJIH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "2-amino-4-carboxypyrimidine",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:6:16.80;1:10:1.59",
        "pkb": "1:6:-7.63;1:7:-2.80;1:8:5.80",
        "smiles": "Nc1nccc(C(=O)[O-])n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate",
            "MetaCyc: 2-AMINO-ETCETERA-TRIPHOSPHATE"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -774.72,
        "deltagerr": 2.48,
        "formula": "C9H14N5O15P3",
        "id": "cpd21854",
        "inchikey": "LANZWJSPZAYYNO-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:7.95;1:15:13.20;1:16:14.58;1:18:12.19;1:21:2.53;1:22:7.27;1:24:3.30;1:25:0.90",
        "pkb": "1:15:-3.53;1:16:-3.50;1:18:-4.02",
        "smiles": "Nc1nc2c(c(=O)[nH]1)NC(C(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)N2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acyl-sn-glycerol-3-phosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acyl-sn-glycerol-3-phosphates",
            "MetaCyc: 2-Acyl-sn-glycerol-3-phosphates"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O7PR",
        "id": "cpd21855",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Acyl-sn-glycerol-3-phosphates",
        "notes": [
            "GC"
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        "pka": "1:5:14.58;1:7:1.32;1:9:6.35",
        "pkb": "1:5:-2.98;1:6:-5.27",
        "smiles": "*C(=O)O[C@H](CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acylglycero-Phosphocholines",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acylglycero-Phosphocholines",
            "AraCyc: 2-Acylglycero-Phosphocholines",
            "BrachyCyc: 2-Acylglycero-Phosphocholines",
            "ChlamyCyc: 2-Acylglycero-Phosphocholines",
            "CornCyc: 2-Acylglycero-Phosphocholines",
            "MetaCyc: 2-Acylglycero-Phosphocholines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H19NO7PR",
        "id": "cpd21856",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Acylglycero-Phosphocholines",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.58;1:14:1.86",
        "pkb": "1:11:-2.98;1:12:-5.27",
        "smiles": "*C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Alpha-Mannosyl-Heteroglycans",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Alpha-Mannosyl-Heteroglycans",
            "MetaCyc: 2-Alpha-Mannosyl-Heteroglycans"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21857",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Alpha-Mannosyl-Heteroglycans",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Aminobutyrate",
            "EcoCyc: 2-Aminobutyrate",
            "MetaCyc: 2-Aminobutyrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd21858",
        "inchikey": "QWCKQJZIFLGMSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "2-Aminobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.62",
        "pkb": "1:5:9.53",
        "smiles": "CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Arylethylamines",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Arylethylamines",
            "MetaCyc: 2-Arylethylamines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H7NR",
        "id": "cpd21859",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Arylethylamines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:9.83",
        "smiles": "*CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminoethylbromide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminoethylbromide; 2-bromo-ethanamine,; 2-bromo-ethylamine; 2-bromoethanamide; 2-bromoethylamine; beta-bromoethylamine",
            "MetaCyc: 2-BROMOETHYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H7BrN",
        "id": "cpd21860",
        "inchikey": "IZQAUUVBKYXMET-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "2-aminoethylbromide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:8.62",
        "smiles": "[NH3+]CCBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromoporphobilinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-bromoporphobilinogen",
            "AraCyc: 2-BROMOPORPHOBILINOGEN",
            "MetaCyc: 2-BROMOPORPHOBILINOGEN",
            "PlantCyc: 2-BROMOPORPHOBILINOGEN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -10.26,
        "deltagerr": 1.34,
        "formula": "C10H12BrN2O4",
        "id": "cpd21861",
        "inchikey": "KBACDURQNLFTOL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "2-bromoporphobilinogen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.40;1:15:3.44;1:17:2.74",
        "pkb": "1:12:8.74",
        "smiles": "[NH3+]Cc1[nH]c(Br)c(CCC(=O)[O-])c1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxymuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxymuconate",
            "EcoCyc: 2-CARBOXYMUCONATE",
            "MetaCyc: 2-CARBOXYMUCONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -172.38,
        "deltagerr": 0.71,
        "formula": "C7H3O6",
        "id": "cpd21862",
        "inchikey": "SLUDRBHRUDRZJZ-HNQUOIGGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2-carboxymuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.28;1:11:2.80;1:13:3.60",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/C=C(C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloroethanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloroethanamine; 2-chloroethylamine; ethanamine, 2-chloro-",
            "MetaCyc: 2-CHLOROETHYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 51.05,
        "deltagerr": 0.53,
        "formula": "C2H7ClN",
        "id": "cpd21863",
        "inchikey": "VKPPFDPXZWFDFA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 79.0,
        "name": "2-chloroethanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:9.06",
        "smiles": "[NH3+]CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxyglucose-6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxyglucose 6-phosphate; 2-deoxyglucose-6-phosphate",
            "CornCyc: 2-DEOXYGLUCOSE-6-PHOSPHATE",
            "EcoCyc: 2-DEOXYGLUCOSE-6-PHOSPHATE",
            "MetaCyc: 2-DEOXYGLUCOSE-6-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -390.42,
        "deltagerr": 0.66,
        "formula": "C6H11O8P",
        "id": "cpd21864",
        "inchikey": "MBPFNOMGYSRGQZ-PBXRRBTRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "2-deoxyglucose-6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.97;1:8:15.19;1:9:14.12;1:10:12.90;1:11:1.49;1:12:6.52",
        "pkb": "1:7:-7.00;1:8:-3.26;1:9:-3.54;1:10:-3.61",
        "smiles": "O=CC[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Dehydropyranoses",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydropyranoses",
            "MetaCyc: 2-Dehydropyranoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.26,
        "deltagerr": 0.41,
        "formula": "C6H10O6",
        "id": "cpd21865",
        "inchikey": "FYWIDDXZIOQEQU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Dehydropyranoses",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.77;1:8:13.81;1:9:12.23;1:11:10.54",
        "pkb": "1:7:-2.98;1:8:-3.69;1:9:-4.02;1:10:-9.28;1:11:-4.75;1:12:-4.42",
        "smiles": "O=C1C(O)OC(CO)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Deoxy-D-Ribosyl-Base",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Deoxy-D-Ribosyl-Base",
            "MetaCyc: 2-Deoxy-D-Ribosyl-Base"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O3R",
        "id": "cpd21866",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Deoxy-D-Ribosyl-Base",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.81;1:7:13.96",
        "pkb": "1:6:-2.98;1:7:-3.20;1:8:-4.13",
        "smiles": "*C1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-H-4-G-glutamylamino-butanoyl-BtrI",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-H-4-G-glutamylamino-butanoyl-BtrI",
            "MetaCyc: 2-H-4-G-glutamylamino-butanoyl-BtrI"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N2O5RS",
        "id": "cpd21867",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-H-4-G-glutamylamino-butanoyl-BtrI",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.99;1:12:13.08;1:14:2.05",
        "pkb": "1:10:9.31;1:12:-3.63;1:13:-1.35;1:16:-6.06",
        "smiles": "*SC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol; 3-demethylubiquinol-6",
            "ChlamyCyc: 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX",
            "MaizeCyc: 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX",
            "MetaCyc: 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX",
            "PoplarCyc: 2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 557.92,
        "deltagerr": 4.16,
        "formula": "C38H58O4",
        "id": "cpd21868",
        "inchikey": "ZQXNZNKHQXLVCV-HGJBZHBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:14.48;1:40:9.96;1:41:11.51",
        "pkb": "1:39:-5.97;1:40:-4.78;1:41:-5.13;1:42:-4.96",
        "smiles": "COc1c(O)c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol; 5-demethoxyubiquinol-6; 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-hexaprenyl-1,4-benzoquinol; DMQH2",
            "AraCyc: 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ",
            "ChlamyCyc: 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ",
            "CornCyc: 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ",
            "MetaCyc: 2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 607.17,
        "deltagerr": 4.0,
        "formula": "C38H58O3",
        "id": "cpd21869",
        "inchikey": "ATQQULXELMEJIX-NSUIJKAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.0,
        "name": "2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:9.98;1:40:11.81",
        "pkb": "1:39:-5.64;1:40:-5.08;1:41:-4.89",
        "smiles": "COc1cc(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-6-all trans-hexaprenyl-2-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexaprenyl-6-methoxy-1,4-benzoquinol; 2-methoxy-6-all trans-hexaprenyl-1,4-benzoquinol; 2-methoxy-6-all trans-hexaprenyl-2-methoxy-1,4-benzoquinol; 2-methoxy-6-hexaprenyl-1,4-benzoquinol; 2-methoxy-6-hexaprenyl-2-methoxy-1,4-benzoquinol; 6-methoxy-2-hexaprenylhydroquinone; all-trans-6-methoxy-2-hexaprenylhydroquinone",
            "AraCyc: 2-HEXAPRENYL-6-METHOXY-14-BENZOQUINOL",
            "ChlamyCyc: 2-HEXAPRENYL-6-METHOXY-14-BENZOQUINOL",
            "CornCyc: 2-HEXAPRENYL-6-METHOXY-14-BENZOQUINOL",
            "MetaCyc: 2-HEXAPRENYL-6-METHOXY-14-BENZOQUINOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 587.51,
        "deltagerr": 3.87,
        "formula": "C37H56O3",
        "id": "cpd21870",
        "inchikey": "ZAGWHOPYPMUKOK-FRICUITQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "2-methoxy-6-all trans-hexaprenyl-2-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:9.73;1:39:11.63",
        "pkb": "1:38:-5.65;1:39:-5.08;1:40:-4.91",
        "smiles": "COc1cc(O)cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-4-carboxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-carboxypyrimidine",
            "MetaCyc: 2-HYDROXY-4-CARBOXYPYRIMIDINE",
            "PlantCyc: 2-HYDROXY-4-CARBOXYPYRIMIDINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.11,
        "deltagerr": 0.79,
        "formula": "C5H3N2O3",
        "id": "cpd21871",
        "inchikey": "OEPPJKDEBZBNNG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "2-hydroxy-4-carboxypyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:0.55;1:10:13.17",
        "pkb": "1:6:-7.16;1:7:4.01;1:10:-8.28",
        "smiles": "O=C([O-])c1ccnc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoate; 2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoic acid",
            "MetaCyc: 2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24-"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -85.68,
        "deltagerr": 1.03,
        "formula": "C13H8O6",
        "id": "cpd21872",
        "inchikey": "LROHOEZLJWAKQY-ACIWFXKJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:11.48;1:17:4.10;1:19:2.70",
        "pkb": "1:14:-7.41;1:15:-6.29",
        "smiles": "O=C([O-])/C(O)=C\\C=C\\C(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-HYDROXYGLUTARIC_ACID",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-HYDROXYGLUTARIC_ACID",
            "EcoCyc: 2-HYDROXYGLUTARIC_ACID",
            "MetaCyc: 2-HYDROXYGLUTARIC_ACID",
            "SoyCyc: 2-HYDROXYGLUTARIC_ACID"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.58,
        "deltagerr": 0.33,
        "formula": "C5H6O5",
        "id": "cpd21873",
        "inchikey": "HWXBTNAVRSUOJR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "2-HYDROXYGLUTARIC_ACID",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.29;1:7:4.16;1:9:3.28",
        "pkb": "1:6:-3.81",
        "smiles": "O=C([O-])CCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxysuccinamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxysuccinamate",
            "MetaCyc: 2-HYDROXYSUCCINAMATE",
            "PlantCyc: 2-HYDROXYSUCCINAMATE",
            "SoyCyc: 2-HYDROXYSUCCINAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -101.92,
        "deltagerr": 0.51,
        "formula": "C4H6NO4",
        "id": "cpd21874",
        "inchikey": "RTTYFXMXRFYCHM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "2-hydroxysuccinamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.03;1:6:14.05;1:9:3.49",
        "pkb": "1:6:-3.90;1:7:-3.00",
        "smiles": "NC(=O)CC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-2-methylbutyronitriles",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-2-methylbutanenitrile; 2-Hydroxy-2-methylbutyronitriles",
            "MetaCyc: 2-Hydroxy-2-methylbutyronitriles; CPD-12700",
            "PlantCyc: 2-Hydroxy-2-methylbutyronitriles"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.56,
        "deltagerr": 4.94,
        "formula": "C5H9NO",
        "id": "cpd21875",
        "inchikey": "VMEHOTODTPXCKT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": "cpd23540",
        "mass": 99.0,
        "name": "2-Hydroxy-2-methylbutyronitriles",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.48",
        "pkb": "1:7:-3.90",
        "smiles": "CCC(C)(O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-carboxylates",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-carboxylates",
            "AraCyc: 2-Hydroxy-carboxylates",
            "BrachyCyc: 2-Hydroxy-carboxylates",
            "ChlamyCyc: 2-Hydroxy-carboxylates",
            "CornCyc: 2-Hydroxy-carboxylates",
            "MetaCyc: 2-Hydroxy-carboxylates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd21876",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Hydroxy-carboxylates",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.68;1:5:3.68",
        "pkb": "1:3:-3.11",
        "smiles": "*C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyisoflavones",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyisoflavones",
            "AraCyc: 2-Hydroxyisoflavones",
            "CornCyc: 2-Hydroxyisoflavones",
            "MetaCyc: 2-Hydroxyisoflavones",
            "PoplarCyc: 2-Hydroxyisoflavones",
            "SoyCyc: 2-Hydroxyisoflavones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15HO3R9",
        "id": "cpd21877",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "2-Hydroxyisoflavones",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.14",
        "pkb": "1:16:-5.98;1:17:-8.02;1:18:-5.20",
        "smiles": "*c1oc2c(*)c(*)c(*)c(*)c2c(=O)c1-c1c(*)c(*)c(*)c(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-LYSOPHOSPHATIDYLETHANOLAMINES",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: 2-LYSOPHOSPHATIDYLETHANOLAMINES",
            "CornCyc: 2-LYSOPHOSPHATIDYLETHANOLAMINES",
            "EcoCyc: 2-LYSOPHOSPHATIDYLETHANOLAMINES",
            "MetaCyc: 2-LYSOPHOSPHATIDYLETHANOLAMINES"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO7PR",
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        "mass": 10000000.0,
        "name": "2-LYSOPHOSPHATIDYLETHANOLAMINES",
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        "pkb": "1:7:10.00;1:8:-5.26;1:9:-3.40",
        "smiles": "*C(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
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        "abbreviation": "2-Lysophosphatidylcholines",
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        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphocholines; 2-Lysophosphatidylcholines",
            "AraCyc: 2-Lysophosphatidylcholines",
            "BrachyCyc: 2-Lysophosphatidylcholines",
            "ChlamyCyc: 2-Lysophosphatidylcholines",
            "CornCyc: 2-Lysophosphatidylcholines",
            "MetaCyc: 1-Acyl-sn-glycero-3-phosphocholines; 2-Lysophosphatidylcholines"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H19NO7PR",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Lysophosphatidylcholines",
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        "source": "Primary Database"
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        "aliases": [
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            "MetaCyc: 2-METHOXY-ESTRADIOL-17B"
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        "comprised_of": null,
        "deltag": -48.37,
        "deltagerr": 4.37,
        "formula": "C19H26O3",
        "id": "cpd21880",
        "inchikey": "CQOQDQWUFQDJMK-WRWXEFHESA-N",
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        "name": "2-methoxy-estradiol-17b",
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        "pka": "1:20:10.29;1:21:19.38",
        "pkb": "1:20:-5.07;1:21:-0.88;1:22:-4.88",
        "smiles": "COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O",
        "source": "Primary Database"
    },
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        "aliases": [
            "Name: 2-methoxyethanol; ethanol, 2-methoxy-; ethylene glycol monomethyl ether; methyl cellosolve",
            "MetaCyc: 2-METHOXYETHANOL"
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        "charge": 0,
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        "deltagerr": 0.47,
        "formula": "C3H8O2",
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        "mass": 76.0,
        "name": "2-methoxyethanol",
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            "GC",
            "EQ",
            "EQU"
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        "pka": "1:4:15.12",
        "pkb": "1:4:-2.75;1:5:-4.12",
        "smiles": "COCCO",
        "source": "Primary Database"
    },
    {
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        "aliases": [
            "Name: 2-methoxyethanamine; 2-methoxyethylamine",
            "MetaCyc: 2-METHOXYETHYLAMINE"
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        "comprised_of": null,
        "deltag": 61.2,
        "deltagerr": 0.59,
        "formula": "C3H10NO",
        "id": "cpd21882",
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        "mass": 75.0,
        "name": "2-methoxyethanamine",
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            "GC",
            "EQ",
            "EQU"
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        "pkb": "1:4:9.45;1:5:-5.77",
        "smiles": "COCC[NH3+]",
        "source": "Primary Database"
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        "abbreviation": "(S)-(+)-2-Amino-3-hydroxy-2-methylpropionic acid",
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        "aliases": [
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        "formula": "C4H9NO3",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "(S)-(+)-2-Amino-3-hydroxy-2-methylpropionic acid",
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            "GC",
            "EQ",
            "EQU"
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        "pkb": "1:5:9.18;1:6:-2.99",
        "smiles": "CC([NH3+])(CO)C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "2-methylthio-N-6-isopentyl adenosine-37 tRNA",
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            "AraCyc: 2-METHYLTHIO-N-6-ISOPENTYL-ADENOSINE-37-",
            "CornCyc: 2-METHYLTHIO-N-6-ISOPENTYL-ADENOSINE-37-",
            "EcoCyc: 2-METHYLTHIO-N-6-ISOPENTYL-ADENOSINE-37-",
            "MetaCyc: 2-METHYLTHIO-N-6-ISOPENTYL-ADENOSINE-37-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N5RS",
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        "name": "2-methylthio-N-6-isopentyl adenosine-37 tRNA",
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        "smiles": "*n1cnc2c(NCC=C(C)C)nc(SC)nc21",
        "source": "Primary Database"
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        "abbreviation": "2-Methoxy-6-Polyprenyl-14-Benzoquinols",
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            "Name: 2-Methoxy-6-Polyprenyl-14-Benzoquinols",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15O3R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Methoxy-6-Polyprenyl-14-Benzoquinols",
        "notes": [
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        "pka": "1:13:9.73;1:14:11.63",
        "pkb": "1:13:-5.65;1:14:-5.08;1:15:-4.91",
        "smiles": "*C/C(C)=C/Cc1cc(O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methoxy-6-polyprenyl-phenols",
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        "aliases": [
            "Name: 2-Methoxy-6-polyprenyl-phenols",
            "MetaCyc: 2-Methoxy-6-polyprenyl-phenols"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15O2R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Methoxy-6-polyprenyl-phenols",
        "notes": [
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        "pkb": "1:13:-5.15;1:14:-4.89",
        "smiles": "*C/C(C)=C/Cc1cccc(OC)c1O",
        "source": "Primary Database"
    },
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        "abbreviation": "2-NUCLEOTIDYLGENTAMICIN",
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        "aliases": [
            "Name: 2-NUCLEOTIDYLGENTAMICIN",
            "MetaCyc: 2-NUCLEOTIDYLGENTAMICIN"
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-NUCLEOTIDYLGENTAMICIN",
        "notes": [
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        "pka": "1:25:13.76;1:26:12.98;1:27:1.83",
        "pkb": "1:23:9.64;1:24:7.89;1:25:-3.39;1:26:-3.64;1:29:-3.78;1:30:-4.75;1:32:-4.27",
        "smiles": "*C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@H](*)[C@H](*)[C@H]3O)[C@H]2OP(=O)([O-])OC[C@H]2O[C@@H](*)[C@H](*)[C@@H]2O)[C@H](*)[C@@H](*)[C@@H]1*",
        "source": "Primary Database"
    },
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        "abbreviation": "2-O-MeCyt32-or-2-O-MeGuan-34-tRNAs",
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        "aliases": [
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        "mass": 10000000.0,
        "name": "2-O-MeCyt32-or-2-O-MeGuan-34-tRNAs",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-MeCytidine4-tRNAGLY-GCC",
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        "aliases": [
            "Name: 2-O-MeCytidine4-tRNAGLY-GCC",
            "MetaCyc: 2-O-MeCytidine4-tRNAGLY-GCC"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-MeCytidine4-tRNAGLY-GCC",
        "notes": [
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        "pka": "1:11:19.22;1:16:2.92;1:20:2.34",
        "pkb": "1:12:3.85;1:21:-4.12;1:23:-4.93",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Methyl-RNAs",
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        "aliases": [
            "Name: 2-O-Methyl-RNAs",
            "MetaCyc: 2-O-Methyl-RNAs"
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        "charge": 0,
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        "mass": 10000000.0,
        "name": "2-O-Methyl-RNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Methylcytidine-32-tRNAs",
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        "aliases": [
            "Name: 2-O-Methylcytidine-32-tRNAs",
            "EcoCyc: 2-O-Methylcytidine-32-tRNAs",
            "MetaCyc: 2-O-Methylcytidine-32-tRNAs"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-Methylcytidine-32-tRNAs",
        "notes": [
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Methylcytidine-34-tRNAs",
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        "aliases": [
            "Name: 2-O-Methylcytidine-34-tRNAs",
            "EcoCyc: 2-O-Methylcytidine-34-tRNAs",
            "MetaCyc: 2-O-Methylcytidine-34-tRNAs"
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        "charge": -2,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-Methylcytidine-34-tRNAs",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Methylguanosine18",
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        "aliases": [
            "Name: 2-O-Methylguanosine18",
            "AraCyc: 2-O-Methylguanosine18",
            "CornCyc: 2-O-Methylguanosine18",
            "EcoCyc: 2-O-Methylguanosine18",
            "MetaCyc: 2-O-Methylguanosine18",
            "PoplarCyc: 2-O-Methylguanosine18"
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        "charge": -2,
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        "deltagerr": 10000000.0,
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        "is_obsolete": 0,
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        "mass": 10000000.0,
        "name": "2-O-Methylguanosine18",
        "notes": [
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        "pka": "1:15:10.16;1:19:3.00;1:23:2.39",
        "pkb": "1:12:-4.13;1:13:0.46;1:14:-2.96;1:24:-4.85;1:26:-5.70",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Methyluridine32-tRNA",
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        "aliases": [
            "Name: 2-O-Methyluridine32-tRNA",
            "EcoCyc: 2-O-Methyluridine32-tRNA",
            "MetaCyc: 2-O-Methyluridine32-tRNA"
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        "charge": -2,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-Methyluridine32-tRNA",
        "notes": [
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        "pka": "1:11:9.70;1:15:2.99;1:19:2.39",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-Methyluridine44-tRNASer",
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        "aliases": [
            "Name: 2-O-Methyluridine44-tRNASer",
            "MetaCyc: 2-O-Methyluridine44-tRNASer"
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-Methyluridine44-tRNASer",
        "notes": [
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        "pka": "1:11:9.70;1:15:2.99;1:19:2.39",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
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        "abbreviation": "2-O-acetyl-Rhamnogalacturns",
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        "aliases": [
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            "MaizeCyc: 2-O-acetyl-Rhamnogalacturns",
            "MetaCyc: 2-O-acetyl-Rhamnogalacturns"
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        "charge": -2,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-acetyl-Rhamnogalacturns",
        "notes": [
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        "pka": "1:17:13.16;1:22:13.59;1:33:19.69;1:34:12.38;1:37:12.81;1:38:2.53;1:40:3.14",
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        "smiles": "*O[C@H]1[C@@H](C(=O)[O-])O[C@H](O[C@H]2[C@H](O[C@H]3[C@@H](C(=O)[O-])O[C@H](O[C@H]4[C@H](O*)O[C@@H](C)[C@H](O)[C@H]4O)[C@H](OC(C)=O)[C@H]3O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-methylcytidine-56-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-methylcytidine-56-tRNAs",
            "MetaCyc: 2-O-methylcytidine-56-tRNAs"
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        "charge": -2,
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        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
        "id": "cpd21897",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-methylcytidine-56-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.22;1:16:2.92;1:20:2.34",
        "pkb": "1:12:3.85;1:21:-4.12;1:23:-4.93",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-methyluridine2479-in-23S-rRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-methyluridine2479-in-23S-rRNA",
            "MetaCyc: 2-O-methyluridine2479-in-23S-rRNA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N2O12P2R2",
        "id": "cpd21898",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-methyluridine2479-in-23S-rRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:11:9.70;1:16:2.99;1:20:2.39",
        "pkb": "1:13:-5.43;1:21:-3.92;1:23:-4.55",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-indolinone-3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-indolinone-3-acetate; 2-indolinone-3-acetic acid; 2-oxindole-3-acetate; 2-oxindole-3-acetic acid; 2-oxoindole-3-acetate; 2-oxoindole-3-acetic acid; OxIAA",
            "AraCyc: 2-OXINDOLE-3-ACETIC-ACID",
            "CornCyc: 2-OXINDOLE-3-ACETIC-ACID",
            "MetaCyc: 2-OXINDOLE-3-ACETIC-ACID",
            "PlantCyc: 2-OXINDOLE-3-ACETIC-ACID",
            "PoplarCyc: 2-OXINDOLE-3-ACETIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -5.82,
        "deltagerr": 1.5,
        "formula": "C10H8NO3",
        "id": "cpd21899",
        "inchikey": "ILGMGHZPXRDCCS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "2-indolinone-3-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.31;1:11:17.35;1:13:4.03",
        "pkb": "1:14:-5.52",
        "smiles": "O=C([O-])CC1C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxindole-3-acetyl-asp",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxindole-3-acetyl-L-aspartate; 2-oxindole-3-acetyl-asp; 2-oxindole-3-acetyl-aspartate; 2-oxindole-3-acetyl-aspartic acid",
            "AraCyc: 2-OXINDOLE-3-ACETYL-ASP",
            "MetaCyc: 2-OXINDOLE-3-ACETYL-ASP",
            "PlantCyc: 2-OXINDOLE-3-ACETYL-ASP",
            "PoplarCyc: 2-OXINDOLE-3-ACETYL-ASP",
            "TS_Athaliana: met27_c; met27_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -76.63,
        "deltagerr": 1.6,
        "formula": "C14H12N2O6",
        "id": "cpd21900",
        "inchikey": "SDOOMIWSQMGJCL-HTLJXXAVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2-oxindole-3-acetyl-asp",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.93;1:15:14.31;1:16:17.35;1:19:5.12;1:22:3.36",
        "pkb": "1:17:-2.24",
        "smiles": "O=C([O-])C[C@H](NC(=O)CC1C(=O)Nc2ccccc21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-OXINDOLE-3-ACETYL-HEXOSE",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: 2-OXINDOLE-3-ACETYL-HEXOSE",
            "PlantCyc: 2-OXINDOLE-3-ACETYL-HEXOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -250.58,
        "deltagerr": 2.29,
        "formula": "C16H19NO8",
        "id": "cpd21901",
        "inchikey": "MLVJTFNIARPUAO-NTFJDHGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "2-OXINDOLE-3-ACETYL-HEXOSE",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.56;1:17:17.30;1:18:15.03;1:20:13.21;1:21:14.42;1:22:12.30",
        "pkb": "1:18:-2.98;1:20:-3.65;1:21:-3.68;1:22:-3.96;1:23:-5.55;1:24:-4.37",
        "smiles": "O=C(CC1C(=O)Nc2ccccc21)O[C@@H]1OC(CO)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxobut-3-enanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxobut-3-enanoate",
            "MetaCyc: 2-OXOBUT-3-ENANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.31,
        "deltagerr": 0.49,
        "formula": "C4H3O3",
        "id": "cpd21902",
        "inchikey": "DGUBLKUCHAAUFT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "2-oxobut-3-enanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.92",
        "pkb": "1:5:-9.90",
        "smiles": "C=CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Or-3-Hydroxy-Fatty-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Or-3-Hydroxy-Fatty-Acids",
            "MetaCyc: 2-Or-3-Hydroxy-Fatty-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21903",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Or-3-Hydroxy-Fatty-Acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-carboxylates",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-carboxylates",
            "AraCyc: 2-Oxo-carboxylates",
            "CornCyc: 2-Oxo-carboxylates",
            "EcoCyc: 2-Oxo-carboxylates",
            "MetaCyc: 2-Oxo-carboxylates",
            "PlantCyc: 2-Oxo-carboxylates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2O3R",
        "id": "cpd21904",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Oxo-carboxylates",
        "notes": [
            "GC"
        ],
        "pka": "1:5:3.20",
        "pkb": "1:3:-5.98",
        "smiles": "*C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenyl-2-(1-piperdinyl)propane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenyl-2-(1-piperdinyl)propane; PPP",
            "MetaCyc: 2-PHENYL-2-1-PIPERDINYLPROPANE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 259.04,
        "deltagerr": 2.62,
        "formula": "C14H22N",
        "id": "cpd21905",
        "inchikey": "HORGQLWAZQOQNU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "2-phenyl-2-(1-piperdinyl)propane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:9.98",
        "smiles": "CC(C)(c1ccccc1)[NH+]1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phospho-L-ascorbate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phospho-L-ascorbate; 2-phosphoascorbate; ascorbic acid 2-phosphate",
            "MetaCyc: 2-PHOSPHOASCORBATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -353.89,
        "deltagerr": 0.9,
        "formula": "C6H7O9P",
        "id": "cpd21906",
        "inchikey": "MIJPAVRNWPDMOR-ZAFYKAAXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "2-phospho-L-ascorbate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.54;1:7:15.86;1:8:13.26;1:9:8.63;1:11:0.82;1:13:5.89",
        "pkb": "1:7:-2.98;1:8:-3.56;1:9:-5.97;1:10:-7.56",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phosphono-3-sulfoproprionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phosphono-3-sulfoproprionate",
            "MetaCyc: 2-PHOSPHONO-3-SULFOPROPRIONATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -406.77,
        "deltagerr": 0.88,
        "formula": "C2H2O8PS",
        "id": "cpd21907",
        "inchikey": "VBVRZFXJOVCTGU-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "2-phosphono-3-sulfoproprionate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.56;1:4:3.19;1:6:8.19;1:7:1.41;1:10:-1.59",
        "pkb": "",
        "smiles": "O=C([O-])C(P(=O)([O-])O)S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-pyrazoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-pyrazoline",
            "MetaCyc: 2-PYRAZOLINE",
            "PlantCyc: 2-PYRAZOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.25,
        "deltagerr": 1.05,
        "formula": "C3H6N2",
        "id": "cpd21908",
        "inchikey": "MCGBIXXDQFWVDW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 70.0,
        "name": "2-pyrazoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:4.64",
        "smiles": "C1=NNCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Phenyloxirane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Phenyloxirane",
            "MetaCyc: 2-Phenyloxirane"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.53,
        "deltagerr": 1.05,
        "formula": "C8H8O",
        "id": "cpd21909",
        "inchikey": "AWMVMTVKBNGEAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "2-Phenyloxirane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.21",
        "smiles": "c1ccc(C2CO2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Prime-Ribonucleoside-Monophosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Prime-Ribonucleoside-Monophosphates",
            "AraCyc: 2-Prime-Ribonucleoside-Monophosphates",
            "BrachyCyc: 2-Prime-Ribonucleoside-Monophosphates",
            "MetaCyc: 2-Prime-Ribonucleoside-Monophosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd21910",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Prime-Ribonucleoside-Monophosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.70;1:7:13.10;1:9:1.17;1:10:6.20",
        "pkb": "1:6:-2.98;1:7:-3.65;1:11:-4.15",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-thiouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-thiouridine; s2U",
            "DF_Athaliana: 2-THIOURIDINE",
            "EcoCyc: 2-THIOURIDINE",
            "MetaCyc: 2-THIOURIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O5S",
        "id": "cpd21911",
        "inchikey": "GJTBSTBJLVYKAU-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "2-thiouridine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:8.01;1:12:14.80;1:14:13.97;1:15:12.63",
        "pkb": "1:12:-2.98;1:13:-3.23;1:14:-3.66;1:15:-3.79;1:16:-4.49",
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ureido-propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ureido-propanoate; 2-ureido-propionate; N-carbamoyl-D-alanine; carbamoyl-D-alanine",
            "MetaCyc: 2-UREIDO-PROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.82,
        "deltagerr": 0.8,
        "formula": "C4H7N2O3",
        "id": "cpd21912",
        "inchikey": "LUSWEUMSEVLFEQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "2-ureido-propionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.02;1:7:3.77",
        "pkb": "1:9:-2.56",
        "smiles": "CC(NC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxyl-cerotoyl-pks13",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: 2-carboxyl-cerotoyl-pks13"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H50O3R",
        "id": "cpd21913",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-carboxyl-cerotoyl-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:25:16.43;1:29:3.70",
        "pkb": "1:30:-7.54",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyacyl-glutathiones",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyacyl-glutathiones",
            "AraCyc: 2-hydroxyacyl-glutathiones",
            "BrachyCyc: 2-hydroxyacyl-glutathiones",
            "ChlamyCyc: 2-hydroxyacyl-glutathiones",
            "CornCyc: 2-hydroxyacyl-glutathiones",
            "MetaCyc: 2-hydroxyacyl-glutathiones"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17N3O8RS",
        "id": "cpd21914",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxyacyl-glutathiones",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.83;1:15:11.67;1:16:14.76;1:19:3.02;1:23:1.73",
        "pkb": "1:13:9.31;1:16:-2.93;1:17:-1.83",
        "smiles": "*C(O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylpropanaloxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylpropanaloxime",
            "MetaCyc: 2-methylpropanaloxime"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd21915",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-methylpropanaloxime",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-o-methyladenosine-rRNAs",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: 2-o-methyladenosine-rRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd21916",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-o-methyladenosine-rRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.54;1:18:2.38;1:22:2.02",
        "pkb": "1:12:-6.38;1:13:4.93;1:14:-7.85;1:15:-1.05;1:23:-4.19;1:25:-5.12",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phospho-ligated-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phospho-ligated-tRNA",
            "AraCyc: 2-phospho-ligated-tRNA",
            "BrachyCyc: 2-phospho-ligated-tRNA",
            "CornCyc: 2-phospho-ligated-tRNA",
            "MaizeCyc: 2-phospho-ligated-tRNA",
            "MetaCyc: 2-phospho-ligated-tRNA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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            "CornCyc: 23S-rRNA-5-methylcytosine1962",
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        "abbreviation": "23S-rRNA-N1-methylguanine745",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
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        "abbreviation": "23S-rRNA-N1-methylguanine748",
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            "MetaCyc: 23S-rRNA-N1-methylguanine748"
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        "name": "23S-rRNA-N1-methylguanine748",
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        "source": "Primary Database"
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        "abbreviation": "23S-rRNA-N2-methylguanine1835",
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            "EcoCyc: 23S-rRNA-N2-methylguanine1835",
            "MetaCyc: 23S-rRNA-N2-methylguanine1835",
            "PoplarCyc: 23S-rRNA-N2-methylguanine1835"
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        "source": "Primary Database"
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        "abbreviation": "23S-rRNA-N3-methylpseudouridine1915",
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        "aliases": [
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            "EcoCyc: 23S-rRNA-N3-methylpseudouridine1915",
            "MetaCyc: 23S-rRNA-N3-methylpseudouridine1915"
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        "name": "23S-rRNA-N3-methylpseudouridine1915",
        "notes": [
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        "source": "Primary Database"
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        "abbreviation": "23S-rRNA-N6-dimethyladenine2085",
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        "aliases": [
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            "MetaCyc: 23S-rRNA-N6-dimethyladenine2085"
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        "name": "23S-rRNA-N6-dimethyladenine2085",
        "notes": [
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        "source": "Primary Database"
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        "aliases": [
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            "CornCyc: 23S-rRNA-N6-methyladenine1618",
            "EcoCyc: 23S-rRNA-N6-methyladenine1618",
            "MetaCyc: 23S-rRNA-N6-m-adenine1618; 23S-rRNA-N6-methyladenine-2030; 23S-rRNA-N6-methyladenine1618; N6-Methyladenine-U6-snRNA; N6-Methyladenine-containing-mRNAs",
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        "name": "23S-rRNA-N6-methyladenine1618",
        "notes": [
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        "name": "23S-rRNA-N7-methylguanine-2069",
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            "EcoCyc: 23S-rRNA-adenine-1618",
            "MetaCyc: 23S-rRNA-adenine-1618",
            "PoplarCyc: 23S-rRNA-adenine-1618"
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        "aliases": [
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            "AraCyc: 23S-rRNA-adenine-2503",
            "CornCyc: 23S-rRNA-adenine-2503",
            "EcoCyc: 23S-rRNA-adenine-2503",
            "MetaCyc: 23S-rRNA-adenine-2503"
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        "mass": 10000000.0,
        "name": "23S-rRNA-adenine-2503",
        "notes": [
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        "pka": "1:11:18.54;1:16:12.59;1:18:2.38;1:22:2.02",
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            "MetaCyc: 23S-rRNA-adenosine-1067"
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        "name": "23S-rRNA-adenosine-1067",
        "notes": [
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        "abbreviation": "23S-rRNA-cytidine-1920",
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        "aliases": [
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            "MetaCyc: 23S-rRNA-cytidine-1920"
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        "name": "23S-rRNA-cytidine-1920",
        "notes": [
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        "notes": [
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        "pka": "1:10:19.22;1:13:12.73;1:16:2.91;1:20:2.34",
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        "source": "Primary Database"
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        "abbreviation": "23S-rRNA-cytosine-1962",
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        "aliases": [
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            "AraCyc: 23S-rRNA-cytosine-1962",
            "CornCyc: 23S-rRNA-cytosine-1962",
            "EcoCyc: 23S-rRNA-cytosine-1962",
            "MetaCyc: 23S-rRNA-cytosine-1962"
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    {
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        "aliases": [
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            "EcoCyc: 23S-rRNA-uridine2604",
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        "source": "Primary Database"
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            "EcoCyc: 23S-rRNA-uridine746",
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        "abbreviation": "23S-rRNA-uridine955-2504-2580",
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            "EcoCyc: 23S-rRNA-uridine955-2504-2580",
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        "name": "23S-rRNA-uridine955-2504-2580",
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        "abbreviation": "23S-rRNAs",
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            "EcoCyc: 23S-rRNAs",
            "MetaCyc: 23S-rRNAs"
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        "source": "Primary Database"
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        "abbreviation": "24-Epibrassinolide-Sulfates",
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        "source": "Primary Database"
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        "abbreviation": "24-Epicathasterone-Sulfates",
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            "AraCyc: 24-Epicathasterone-Sulfates",
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        "source": "Primary Database"
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        "abbreviation": "2,4,6-trinitrobenzene",
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            "EcoCyc: 246-TRINITROBENZENE",
            "MetaCyc: 246-TRINITROBENZENE",
            "PlantCyc: 246-TRINITROBENZENE"
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        "formula": "C6H3N3O6",
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        "name": "2,4,6-trinitrobenzene",
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        "source": "Primary Database"
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        "abbreviation": "2,5-DCHQ",
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        "smiles": "Oc1cc(Cl)c(O)cc1Cl",
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        "abbreviation": "(25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside",
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        "source": "Primary Database"
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        "abbreviation": "(2,6-difluoro-4-hydroxyphenyl)pyruvate",
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            "MetaCyc: 26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE",
            "PlantCyc: 26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE"
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        "smiles": "O=C([O-])C(=O)Cc1c(F)cc(O)cc1F",
        "source": "Primary Database"
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        "abbreviation": "27S-pre-rRNA-2-O-methylguanosine2922",
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        "name": "27S-pre-rRNA-2-O-methylguanosine2922",
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        "source": "Primary Database"
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        "abbreviation": "27S-pre-rRNA-guanosine-2992",
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        "aliases": [
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        "name": "27S-pre-rRNA-guanosine-2992",
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        "source": "Primary Database"
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        "abbreviation": "28-Homobrassinosteroid-Sulfates",
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        "pkb": "1:30:-4.08;1:31:-3.65;1:32:-4.86;1:33:-4.43;1:34:-7.08",
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    {
        "abbreviation": "28-Homocastasterone-Sulfates",
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        "abbreviation": "28S-rRNA-Fragments",
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            "AraCyc: 28S-rRNA-Fragments",
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            "MetaCyc: 28S-rRNA-Fragments",
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        "source": "Primary Database"
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        "abbreviation": "28S-rRNAs",
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            "AraCyc: 28S-rRNAs",
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        "abbreviation": "2R-HYDROPEROXY-FATTY-ACIDS",
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        "abbreviation": "2R-HYDROXY-FATTY-ACIDS",
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        "smiles": "*CC[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2R-hydroxy-carboxylates",
        "abstract_compound": null,
        "aliases": [
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        "name": "2R-hydroxy-carboxylates",
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        "pkb": "1:3:-3.11",
        "smiles": "*[C@@H](O)C(=O)[O-]",
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        "aliases": [
            "Name: 3-3-HAAs",
            "MetaCyc: 3-3-HAAs"
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        "smiles": "*C[C@@H](O)CC(=O)O[C@H](C*)CC(=O)[O-]",
        "source": "Primary Database"
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            "Name: 3-5-Dihydroxy-Flavanones",
            "AraCyc: 3-5-Dihydroxy-Flavanones",
            "CornCyc: 3-5-Dihydroxy-Flavanones",
            "MetaCyc: 3-5-Dihydroxy-Flavanones",
            "PoplarCyc: 3-5-Dihydroxy-Flavanones",
            "SoyCyc: 3-5-Dihydroxy-Flavanones"
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        "formula": "C15H4O4R8",
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        "name": "3-5-Dihydroxy-Flavanones",
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        "pkb": "1:16:-5.44;1:17:-5.44;1:18:-7.56;1:19:-4.90",
        "smiles": "*c1c(*)c(*)c2c(c1*)OC(c1c(*)c(O)c(*)c(O)c1*)C(*)C2=O",
        "source": "Primary Database"
    },
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        "abbreviation": "3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN",
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        "aliases": [
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        "deltag": 10000000.0,
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        "formula": "C10H15O3R3",
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        "mass": 1103.0,
        "name": "3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN",
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        "pkb": "1:11:-7.61;1:12:-6.91",
        "smiles": "*CCCC(=O)O[C@H](CCC*)CC(*)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "3-alpha-hydroxy-5-beta-androstane-17-one",
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        "aliases": [
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            "MetaCyc: 3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE"
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        "charge": 0,
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        "deltag": -42.82,
        "deltagerr": 7.18,
        "formula": "C19H30O2",
        "id": "cpd21995",
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        "mass": 290.0,
        "name": "3-alpha-hydroxy-5-beta-androstane-17-one",
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        "pka": "1:20:18.30",
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        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
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        "abbreviation": "3-aminopropyl-methyl-phosphinate",
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        "aliases": [
            "Name: 3-aminopropyl-methyl-phosphinate",
            "EcoCyc: 3-AMINOPROPYL-METHYL-PHOSPHINATE",
            "MetaCyc: 3-AMINOPROPYL-METHYL-PHOSPHINATE",
            "PlantCyc: 3-AMINOPROPYL-METHYL-PHOSPHINATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H12NO2P",
        "id": "cpd21996",
        "inchikey": "NHVRIDDXGZPJTJ-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "3-aminopropyl-methyl-phosphinate",
        "notes": [
            "GC"
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        "pka": "1:7:1.99",
        "pkb": "1:5:10.21",
        "smiles": "CP(=O)([O-])CCC[NH3+]",
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        "abbreviation": "3-Acyl-pyruvates",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Acyl-pyruvates",
            "ChlamyCyc: 3-Acyl-pyruvates",
            "MetaCyc: 3-Acyl-pyruvates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H2O4R",
        "id": "cpd21997",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Acyl-pyruvates",
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        "pka": "1:1:8.22;1:8:2.43",
        "pkb": "1:5:-7.51;1:6:-9.85",
        "smiles": "*C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "3-Alpha-L-Fucosyl-NAc-Glycoprotein",
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            "Name: 3-Alpha-L-Fucosyl-NAc-Glycoprotein",
            "MetaCyc: 3-Alpha-L-Fucosyl-NAc-Glycoprotein"
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        "formula": "C14H24NO10R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Alpha-L-Fucosyl-NAc-Glycoprotein",
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        "pkb": "1:16:-2.98;1:17:-1.57;1:18:-3.61;1:19:-3.64;1:20:-3.68;1:21:-3.95;1:22:-4.40",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Alpha-Mannosyl-Heteroglycans",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Alpha-Mannosyl-Heteroglycans",
            "MetaCyc: 3-Alpha-Mannosyl-Heteroglycans"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "3-Alpha-Mannosyl-Heteroglycans",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzoyloxypropyl-glucosinolate",
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            "Name: 3-benzoyloxypropyl-glucosinolate; glucomalcommin",
            "AraCyc: 3-BENZOYLOXYPROPYL-GLUCOSINOLATE",
            "BrachyCyc: 3-BENZOYLOXYPROPYL-GLUCOSINOLATE",
            "DF_Athaliana: 3-BENZOYLOXYPROPYL-GLUCOSINOLATE",
            "MetaCyc: 3-BENZOYLOXYPROPYL-GLUCOSINOLATE",
            "PlantCyc: 3-BENZOYLOXYPROPYL-GLUCOSINOLATE"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 3.79,
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        "id": "cpd22000",
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        "name": "3-benzoyloxypropyl-glucosinolate",
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        "source": "Primary Database"
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        "abbreviation": "3-bromo-2-oxopropanoic acid",
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        "aliases": [
            "Name: 3-bromo-2-oxopropanoic acid; 3-bromopyruvate; 3-bromopyruvic acid; bromopyruvate; bromopyruvic acid",
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            "EcoCyc: 3-BROMOPYRUVATE",
            "MetaCyc: 3-BROMOPYRUVATE",
            "PlantCyc: 3-BROMOPYRUVATE",
            "SoyCyc: 3-BROMOPYRUVATE"
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        "charge": -1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2BrO3",
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        "name": "3-bromo-2-oxopropanoic acid",
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        "pka": "1:1:18.13;1:7:1.79",
        "pkb": "1:5:-9.90",
        "smiles": "O=C([O-])C(=O)CBr",
        "source": "Primary Database"
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    {
        "abbreviation": "3-Beta-Hydroxysterol-Esters",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Beta-Hydroxysterol-Esters",
            "MetaCyc: 3-Beta-Hydroxysterol-Esters"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": "C20H30O2R2",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Beta-Hydroxysterol-Esters",
        "notes": [
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        "pka": "",
        "pkb": "1:21:-5.26",
        "smiles": "*C(=O)O[C@H]1CCC2(C)C(CCC3C4CCC(*)C4(C)CCC32)C1",
        "source": "Primary Database"
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    {
        "abbreviation": "3-Beta-Hydroxysterols",
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        "aliases": [
            "Name: 3-Beta-Hydroxysterols",
            "MetaCyc: 3-Beta-Hydroxysterols"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Beta-Hydroxysterols",
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        "smiles": "*C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
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        "abbreviation": "3-CARBAMOYLOXYMETHYLCEPHEM",
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        "aliases": [
            "Name: 3-CARBAMOYLOXYMETHYLCEPHEM",
            "MetaCyc: 3-CARBAMOYLOXYMETHYLCEPHEM"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H8N3O6R2S",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-CARBAMOYLOXYMETHYLCEPHEM",
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        "pka": "1:11:14.44;1:12:16.39;1:17:3.04",
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        "smiles": "*C(=O)N[C@]1(*)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21",
        "source": "Primary Database"
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    {
        "abbreviation": "3-cyanopyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-cyanopyridine",
            "AraCyc: 3-CYANOPYRIDINE",
            "BrachyCyc: 3-CYANOPYRIDINE",
            "ChlamyCyc: 3-CYANOPYRIDINE",
            "MaizeCyc: 3-CYANOPYRIDINE",
            "MetaCyc: 3-CYANOPYRIDINE"
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        "charge": 0,
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        "deltagerr": 5.12,
        "formula": "C6H4N2",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "3-cyanopyridine",
        "notes": [
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        "pka": "",
        "pkb": "1:8:1.40",
        "smiles": "N#Cc1cccnc1",
        "source": "Primary Database"
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        "abbreviation": "3-deazaadenine",
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            "Name: 3-deazaadenine",
            "MetaCyc: 3-DEAZAADENINE",
            "PlantCyc: 3-DEAZAADENINE"
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        "name": "3-deazaadenine",
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        "pkb": "1:7:-5.19;1:8:7.54;1:10:1.97",
        "smiles": "Nc1[nH+]ccc2[nH]cnc12",
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        "abbreviation": "3-dehydro-alpha-D-glucose",
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        "aliases": [
            "Name: 3-dehydro-D-glucopyranose; 3-dehydro-alpha-D-glucose; 3-dehydro-alpha-glucose; 3-keto-D-glucose; 3-keto-alpha-D-glucose",
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        "charge": 0,
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        "mass": 178.0,
        "name": "3-dehydro-alpha-D-glucose",
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            "EQU"
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        "pka": "1:7:14.69;1:8:12.16;1:10:12.85;1:11:11.06",
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        "smiles": "O=C1[C@@H](O)C(O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
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        "abbreviation": "3-Dehydropyranoses",
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        "aliases": [
            "Name: 3-Dehydropyranoses",
            "MetaCyc: 3-Dehydropyranoses"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.38,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Dehydropyranoses",
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        "pkb": "1:7:-2.99;1:8:-4.00;1:9:-8.73;1:10:-4.29;1:11:-4.43;1:12:-4.40",
        "smiles": "O=C1C(O)C(O)OC(CO)C1O",
        "source": "Primary Database"
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        "abbreviation": "3-Dehydropyranosides",
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        "aliases": [
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            "MetaCyc: 3-Dehydropyranosides"
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        "deltagerr": 10000000.0,
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        "name": "3-Dehydropyranosides",
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        "smiles": "*OC1OC(CO)C(O)C(=O)C1O",
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        "abbreviation": "3-Deoxyoctulosonyl-Lipopolysaccharides",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O8R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Deoxyoctulosonyl-Lipopolysaccharides",
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        "pka": "1:1:18.86;1:9:15.90;1:10:15.20;1:12:12.67;1:13:13.56;1:14:14.46",
        "pkb": "1:9:-2.97;1:10:-3.27;1:12:-3.52;1:13:-3.61;1:14:-3.64;1:16:-7.42",
        "smiles": "*OC(=O)C(=O)CC(O)C(O)C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-enolpyruvyl-shikimate-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-enolpyruvyl-shikimate-3-phosphate; 3-enolpyruvyl-shikimate-3p",
            "MetaCyc: 3-ENOLPYRUVYL-SHIKIMATE-3P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13O10P",
        "id": "cpd22011",
        "inchikey": "QHXVVXFKMCBBML-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "3-enolpyruvyl-shikimate-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.27;1:13:3.24;1:15:4.05;1:16:9.30;1:17:16.35",
        "pkb": "1:11:-3.63;1:16:-5.08;1:17:-5.08;1:18:-5.08;1:19:-4.87;1:20:-5.50",
        "smiles": "C=C(OC1CC(C(=O)[O-])=CC(O[PH](O)(O)O)C1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-H-3-M-GLUTARYL-COA-REDUCTASES",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-H-3-M-GLUTARYL-COA-REDUCTASES",
            "MetaCyc: 3-H-3-M-GLUTARYL-COA-REDUCTASES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22012",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-H-3-M-GLUTARYL-COA-REDUCTASES",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-H-3-M-GLUTARYL-COA-REDUCTASES-P",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-H-3-M-GLUTARYL-COA-REDUCTASES-P",
            "MetaCyc: 3-H-3-M-GLUTARYL-COA-REDUCTASES-P"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-H-3-M-GLUTARYL-COA-REDUCTASES-P",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-2-indolone-3-acetyl-aspartic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-2-indolone-3-acetyl-aspartic acid; 3-hydroxy-2-oxindole-3-acetyl-L-aspartate; 3-hydroxy-2-oxindole-3-acetyl-asp; 3-hydroxy-2-oxindole-3-acetyl-aspartic acid",
            "MetaCyc: 3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP",
            "PlantCyc: 3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.37,
        "deltagerr": 1.8,
        "formula": "C14H12N2O7",
        "id": "cpd22014",
        "inchikey": "QMZGZQXNSUNJEY-CUVJYRNJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "3-hydroxy-2-indolone-3-acetyl-aspartic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.11;1:16:13.42;1:19:5.00;1:21:3.25;1:23:11.51",
        "pkb": "1:23:-4.26",
        "smiles": "O=C([O-])C[C@H](NC(=O)CC1(O)C(=O)Nc2ccccc21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-HYDROXY-DOCOSAPENTAENOYL-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-HYDROXY-DOCOSAPENTAENOYL-ACP; 3-hydroxy-docosapentaenoyl [acp]; a (3R)-3-hydroxy-docosapentaenoyl-[acp]; a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl-[acp]",
            "AraCyc: 3-HYDROXY-DOCOSAPENTAENOYL-ACP",
            "CornCyc: 3-HYDROXY-DOCOSAPENTAENOYL-ACP",
            "MetaCyc: 3-HYDROXY-DOCOSAPENTAENOYL-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H58N3O10PR2S",
        "id": "cpd22015",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-HYDROXY-DOCOSAPENTAENOYL-ACP",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.86;1:35:15.96;1:36:15.45;1:38:12.68;1:50:1.87",
        "pkb": "1:22:-2.78;1:37:-2.01;1:38:-3.81;1:46:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN",
            "MetaCyc: 3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O2R2",
        "id": "cpd22016",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 711.0,
        "name": "3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.12",
        "pkb": "1:7:-7.47;1:8:-2.74",
        "smiles": "*CCC[C@@H](O)CC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxyphenylacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxyphenylacetyl-CoA",
            "EcoCyc: 3-HYDROXYPHENYLACETYL-COA",
            "MetaCyc: 3-HYDROXYPHENYLACETYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -416.48,
        "deltagerr": 2.01,
        "formula": "C29H38N7O18P3S",
        "id": "cpd22017",
        "inchikey": "WOPRCGRQVLJGCX-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "3-hydroxyphenylacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:9.44;1:43:0.92;1:45:5.94;1:46:0.83;1:48:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:37:-5.97",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxypropyl-glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxypropyl-glucosinolate",
            "AraCyc: 3-HYDROXYPROPYL-GLUCOSINOLATE",
            "BrachyCyc: 3-HYDROXYPROPYL-GLUCOSINOLATE",
            "DF_Athaliana: 3-HYDROXYPROPYL-GLUCOSINOLATE",
            "MetaCyc: 3-HYDROXYPROPYL-GLUCOSINOLATE",
            "PlantCyc: 3-HYDROXYPROPYL-GLUCOSINOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -328.85,
        "deltagerr": 3.7,
        "formula": "C10H18NO10S2",
        "id": "cpd22018",
        "inchikey": "WIGYSAIZPJAWDF-PTGZALFTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.0,
        "name": "3-hydroxypropyl-glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.01;1:13:15.02;1:14:13.33;1:15:14.44;1:16:12.45;1:17:-3.63",
        "pkb": "1:11:-0.42;1:12:-2.38;1:13:-2.98;1:14:-3.65;1:15:-3.66;1:16:-3.78;1:20:-5.07",
        "smiles": "O=S(=O)([O-])O/N=C(\\CCCO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-Flavanones",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-Flavanones",
            "AraCyc: 3-Hydroxy-Flavanones",
            "CornCyc: 3-Hydroxy-Flavanones",
            "MetaCyc: 3-Hydroxy-Flavanones",
            "PlantCyc: 3-Hydroxy-Flavanones",
            "PoplarCyc: 3-Hydroxy-Flavanones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H3O3R9",
        "id": "cpd22019",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "3-Hydroxy-Flavanones",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.29;1:16:10.19",
        "pkb": "1:16:-5.75;1:17:-7.56;1:18:-4.90",
        "smiles": "*c1c(*)c(*)c2c(c1*)OC(c1c(*)c(*)c(*)c(O)c1*)C(*)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-Terminated-DNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-Terminated-DNAs",
            "AraCyc: 3-Hydroxy-Terminated-DNAs",
            "EcoCyc: 3-Hydroxy-Terminated-DNAs",
            "MetaCyc: 3-Hydroxy-Terminated-DNAs",
            "PoplarCyc: 3-Hydroxy-Terminated-DNAs",
            "SoyCyc: 3-Hydroxy-Terminated-DNAs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR2",
        "id": "cpd22020",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Hydroxy-Terminated-DNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.07;1:7:2.72",
        "pkb": "1:6:-3.20;1:10:-4.13",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-octanoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-octanoyl-ACPs; a (3R)-3-hydroxyoctanoyl-[acp]; a (R)-3-hydroxyoctanoyl-[acyl-carrier-protein]; a beta-hydroxyoctanoyl-[acp]; a beta-hydroxyoctanoyl-[acyl-carrier-protein]; an (R)-3-hydroxyoctanoyl-[acp]",
            "AraCyc: 3-Hydroxy-octanoyl-ACPs",
            "BiGG: 3hoctACP",
            "BrachyCyc: 3-Hydroxy-octanoyl-ACPs",
            "CornCyc: 3-Hydroxy-octanoyl-ACPs",
            "MetaCyc: 3-Hydroxy-octanoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H36N2O9PRS",
        "id": "cpd22021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Hydroxy-octanoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.85;1:23:15.94;1:24:15.44;1:26:12.68;1:38:1.87",
        "pkb": "1:10:-2.78;1:25:-2.01;1:26:-3.81;1:34:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyglutaryl-ACP-methyl-ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyglutaryl-ACP-methyl-ester; a (3R)-3-hydroxyglutaryl-[acp] methyl ester; a 3-hydroxyglutaryl-[acp] methyl ester",
            "AraCyc: 3-Hydroxyglutaryl-ACP-methyl-ester",
            "CornCyc: 3-Hydroxyglutaryl-ACP-methyl-ester",
            "EcoCyc: 3-Hydroxyglutaryl-ACP-methyl-ester",
            "MaizeCyc: 3-Hydroxyglutaryl-ACP-methyl-ester",
            "MetaCyc: 3-Hydroxyglutaryl-ACP-methyl-ester"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34N3O12PR2S",
        "id": "cpd22022",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Hydroxyglutaryl-ACP-methyl-ester",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.64;1:23:15.29;1:24:15.78;1:26:12.68;1:38:1.87",
        "pkb": "1:8:-2.89;1:25:-2.01;1:26:-3.81;1:34:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CC(=O)OC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-indoleglyoxal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-indoleglyoxal; indole-3-glyoxal",
            "AraCyc: 3-INDOLEGLYOXAL",
            "BrachyCyc: 3-INDOLEGLYOXAL",
            "MaizeCyc: 3-INDOLEGLYOXAL",
            "MetaCyc: 3-INDOLEGLYOXAL",
            "PoplarCyc: 3-INDOLEGLYOXAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.65,
        "deltagerr": 1.04,
        "formula": "C10H7NO2",
        "id": "cpd22023",
        "inchikey": "KPDBTUMJILFRNQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "3-indoleglyoxal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.61",
        "pkb": "1:12:-8.02",
        "smiles": "O=CC(=O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Isopropenyl-4H-hexano-lactones",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Isopropenyl-4H-hexano-lactones",
            "AraCyc: 3-Isopropenyl-4H-hexano-lactones",
            "CornCyc: 3-Isopropenyl-4H-hexano-lactones",
            "MetaCyc: 3-Isopropenyl-4H-hexano-lactones",
            "PlantCyc: 3-Isopropenyl-4H-hexano-lactones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.28,
        "deltagerr": 1.19,
        "formula": "C10H16O3",
        "id": "cpd22024",
        "inchikey": "ZZVPZXLETLTSEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "3-Isopropenyl-4H-hexano-lactones",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.18",
        "pkb": "1:11:-7.13;1:12:-4.03",
        "smiles": "C=C(C)C1CCC(C)(O)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Isopropenyl-6-oxoheptanoates",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Isopropenyl-6-oxoheptanoates",
            "AraCyc: 3-Isopropenyl-6-oxoheptanoates",
            "CornCyc: 3-Isopropenyl-6-oxoheptanoates",
            "MetaCyc: 3-Isopropenyl-6-oxoheptanoates",
            "PlantCyc: 3-Isopropenyl-6-oxoheptanoates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 63.7,
        "deltagerr": 0.74,
        "formula": "C10H15O3",
        "id": "cpd22025",
        "inchikey": "NJOIWWRMLFSDTM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "3-Isopropenyl-6-oxoheptanoates",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.64;1:13:4.76",
        "pkb": "1:11:-7.27",
        "smiles": "C=C(C)C(CCC(C)=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-KETOACYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-KETOACYL-COA",
            "AraCyc: 3-KETOACYL-COA",
            "BrachyCyc: 3-KETOACYL-COA",
            "ChlamyCyc: 3-KETOACYL-COA",
            "CornCyc: 3-KETOACYL-COA",
            "MetaCyc: 3-KETOACYL-COA; Long-Chain-oxoacyl-CoAs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N7O18P3RS",
        "id": "cpd22026",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-KETOACYL-COA",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.37;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06",
        "smiles": "*CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ketoglutaryl-ACP-methyl-ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketoglutaryl-ACP-methyl-ester; a 3-ketoglutaryl-[acp] methyl ester; a 3-ketoglutaryl-[acyl-carrier-protein] methyl ester; a 3-oxo-glutaryl-[acp] methyl ester; a 3-oxoglutaryl-[acp] methyl ester",
            "AraCyc: 3-Ketoglutaryl-ACP-methyl-ester",
            "CornCyc: 3-Ketoglutaryl-ACP-methyl-ester",
            "EcoCyc: 3-Ketoglutaryl-ACP-methyl-ester",
            "MaizeCyc: 3-Ketoglutaryl-ACP-methyl-ester",
            "MetaCyc: 3-Ketoglutaryl-ACP-methyl-ester"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32N3O12PR2S",
        "id": "cpd22027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Ketoglutaryl-ACP-methyl-ester",
        "notes": [
            "GC"
        ],
        "pka": "1:2:12.19;1:4:9.93;1:23:15.14;1:24:15.71;1:26:12.85;1:38:1.87",
        "pkb": "1:25:-2.01;1:26:-3.81;1:34:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)OC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ketopimeloyl-ACP-methyl-esters",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketopimeloyl-ACP-methyl-esters; a 3-ketopimeloyl-[acp] methyl ester; a 3-ketopimeloyl-[acyl-carrier protein] methyl ester; a 3-ketopimelyl-[acp] methyl ester; a 3-ketopimelyl-[acyl-carrier protein] methyl ester; a 3-oxo-pimeloyl-[acp] methyl ester; a 3-oxo-pimelyl-[acp] methyl ester; a 3-oxopimeloyl-[acp] methyl ester; a 3-oxopimelyl-[acp] methyl ester",
            "AraCyc: 3-Ketopimeloyl-ACP-methyl-esters",
            "CornCyc: 3-Ketopimeloyl-ACP-methyl-esters",
            "EcoCyc: 3-Ketopimeloyl-ACP-methyl-esters",
            "MaizeCyc: 3-Ketopimeloyl-ACP-methyl-esters",
            "MetaCyc: 3-Ketopimeloyl-ACP-methyl-esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H36N3O12PR2S",
        "id": "cpd22028",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Ketopimeloyl-ACP-methyl-esters",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.45;1:25:15.84;1:26:15.30;1:28:12.69;1:40:1.87",
        "pkb": "1:27:-2.01;1:28:-3.81;1:36:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)OC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylbenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylbenzoyl-CoA",
            "MetaCyc: 3-METHYLBENZOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -753.76,
        "deltagerr": 3.64,
        "formula": "C29H38N7O17P3S",
        "id": "cpd22029",
        "inchikey": "BNTJLEDGDXBMSM-SXQYHYLKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 885.0,
        "name": "3-methylbenzoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:38:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:38:-3.87",
        "smiles": "Cc1cccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-methylbenzyl)succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-methylbenzyl)succinate; 3-methylbenzylsuccinate",
            "MetaCyc: 3-METHYLBENZYLSUCCINATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -6.99,
        "deltagerr": 0.73,
        "formula": "C12H12O4",
        "id": "cpd22030",
        "inchikey": "OHQFGTDAUDLCBG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(3-methylbenzyl)succinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.87;1:16:4.36",
        "pkb": "",
        "smiles": "Cc1cccc(CC(CC(=O)[O-])C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-methylbenzyl)succinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-methylbenzyl)succinyl-CoA; 3-methylbenzylsuccinyl-CoA",
            "MetaCyc: 3-METHYLBENZYLSUCCINYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -826.99,
        "deltagerr": 3.67,
        "formula": "C33H43N7O19P3S",
        "id": "cpd22031",
        "inchikey": "OQNWWRUKIDSNIG-ANHZDMDASA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.0,
        "name": "(3-methylbenzyl)succinyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:42:4.21;1:48:0.92;1:50:5.95;1:51:0.83;1:53:3.23",
        "pkb": "1:37:4.97;1:38:-7.46;1:39:-1.06",
        "smiles": "Cc1cccc(CC(CC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-methylphenyl)itaconyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-methylphenyl)itaconyl-CoA; 3-methylphenylitaconyl-CoA",
            "MetaCyc: 3-METHYLPHENYLITACONYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -811.56,
        "deltagerr": 3.71,
        "formula": "C33H41N7O19P3S",
        "id": "cpd22032",
        "inchikey": "NUYXAUMLJJDWJX-GUJMCAJJSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 969.0,
        "name": "(3-methylphenyl)itaconyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:4.12;1:48:0.92;1:50:5.95;1:51:0.83;1:53:3.22",
        "pkb": "1:37:4.95;1:38:-7.46;1:39:-1.06",
        "smiles": "Cc1cccc(/C=C(\\CC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate",
            "AraCyc: 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate",
            "CornCyc: 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate",
            "MaizeCyc: 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate",
            "MetaCyc: 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate",
            "PoplarCyc: 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12O4R",
        "id": "cpd22033",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.95;1:15:4.12",
        "pkb": "1:13:-5.25;1:16:-4.90",
        "smiles": "*/C(C)=C/Cc1cc(C(=O)[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-2-Oxobut-Dehydrogenases",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-2-Oxobut-Dehydrogenases",
            "MetaCyc: 3-Methyl-2-Oxobut-Dehydrogenases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22034",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Methyl-2-Oxobut-Dehydrogenases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-nitrobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-nitrobenzaldehyde; m-nitrobenzaldehyde",
            "EcoCyc: 3-NITROBENZALDEHYDE",
            "MetaCyc: 3-NITROBENZALDEHYDE",
            "PlantCyc: 3-NITROBENZALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5NO3",
        "id": "cpd22035",
        "inchikey": "ZETIVVHRRQLWFW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "3-nitrobenzaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-7.15",
        "smiles": "O=Cc1cccc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-nitrobenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-nitrobenzyl alcohol",
            "MetaCyc: 3-NITROBENZYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO3",
        "id": "cpd22036",
        "inchikey": "CWNPOQFCIIFQDM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "3-nitrobenzyl alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.60",
        "pkb": "1:9:-2.98",
        "smiles": "O=[N+]([O-])c1cccc(CO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(O-beta-glucosyl)-2-indolone-3-acetyl-aspartic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(O-beta-glucosyl)-2-indolone-3-acetyl-aspartic acid; 3-(O-beta-glucosyl)-2-oxindole-3-acetyl-L-aspartate; 3-(O-beta-glucosyl)-2-oxindole-3-acetyl-asp; 3-(O-beta-glucosyl)-2-oxindole-3-acetyl-aspartic acid; 3-(O-beta-glucosyl)-dioxindole-3-acetyl-aspartic acid",
            "MetaCyc: 3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL-",
            "PlantCyc: 3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL-"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -387.85,
        "deltagerr": 2.38,
        "formula": "C20H22N2O12",
        "id": "cpd22037",
        "inchikey": "ANAVISFXAGVRIA-VSHICFTDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 484.0,
        "name": "3-(O-beta-glucosyl)-2-indolone-3-acetyl-aspartic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.73;1:22:11.80;1:26:4.91;1:27:13.11;1:28:14.77;1:29:12.38;1:31:3.12",
        "pkb": "1:27:-3.65;1:28:-3.68;1:29:-3.95",
        "smiles": "O=C([O-])C[C@H](NC(=O)CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)Nc2ccccc21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-acetyl-Rhamnogalacturns",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-acetyl-Rhamnogalacturns",
            "MaizeCyc: 3-O-acetyl-Rhamnogalacturns",
            "MetaCyc: 3-O-acetyl-Rhamnogalacturns"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H38O23R2",
        "id": "cpd22038",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-O-acetyl-Rhamnogalacturns",
        "notes": [
            "GC"
        ],
        "pka": "1:22:19.45;1:33:13.37;1:34:12.88;1:36:12.44;1:37:11.95;1:38:2.53;1:40:3.14",
        "pkb": "1:33:-3.68;1:34:-3.68;1:36:-3.96;1:37:-3.96",
        "smiles": "*O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](C(=O)[O-])[C@H](O*)[C@H](OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-choloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-choloyl-CoA; 3-oxo-cholyl-CoA; 3-oxocholoyl-CoA; 7-alpha,12-alpha-dihydroxy-3-oxo-4-cholenyl-CoA; 7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA",
            "MetaCyc: 3-OXO-CHOLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -858.51,
        "deltagerr": 8.01,
        "formula": "C45H68N7O20P3S",
        "id": "cpd22039",
        "inchikey": "DABYNUYNLLSQQV-KAUGXPJNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1155.0,
        "name": "3-oxo-choloyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:58:12.61;1:61:0.92;1:63:5.94;1:64:0.83;1:66:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:58:-3.87",
        "smiles": "CC(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-delta4-cholyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-delta4-choloyl-CoA; 3-oxo-delta4-cholyl-CoA; 7alpha,12alpha-dihydroxy-3-oxo-4-cholenoic acid; 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA",
            "MetaCyc: 3-OXO-DELTA4-CHOLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -840.68,
        "deltagerr": 7.98,
        "formula": "C45H66N7O20P3S",
        "id": "cpd22040",
        "inchikey": "KJGXHAKCKWIECY-ZKJQRYTCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1153.0,
        "name": "3-oxo-delta4-cholyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:58:12.61;1:61:0.92;1:63:5.94;1:64:0.83;1:66:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:58:-3.87",
        "smiles": "CC(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-delta4-deoxycholyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; 3-oxo-delta4-deoxycholyl-CoA",
            "MetaCyc: 3-OXO-DELTA4-DEOXYCHOLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -800.84,
        "deltagerr": 7.98,
        "formula": "C45H66N7O19P3S",
        "id": "cpd22041",
        "inchikey": "YHNAADKYQGFQKO-UCJRQDITSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1137.0,
        "name": "3-oxo-delta4-deoxycholyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-delta4,6-cholyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-hydroxy-3-oxochol-4,6-dien-24-oyl-CoA; 3-oxo-delta4,6-choloyl-CoA; 3-oxo-delta4,6-cholyl-CoA",
            "MetaCyc: 3-OXO-DELTA46-CHOLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -795.1,
        "deltagerr": 7.99,
        "formula": "C45H64N7O19P3S",
        "id": "cpd22042",
        "inchikey": "XXRCPHNWDYEHBJ-IYOJCMCKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1135.0,
        "name": "3-oxo-delta4,6-cholyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87",
        "smiles": "CC(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-deoxycholyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 12alpha-hydroxy-3-oxocholan-24-oyl-CoA; 3-dehydro-deoxycholoyl-CoA; 3-oxo-deoxycholoyl-CoA; 3-oxo-deoxycholyl-CoA",
            "MetaCyc: 3-OXO-DEOXYCHOLYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -818.67,
        "deltagerr": 8.03,
        "formula": "C45H68N7O19P3S",
        "id": "cpd22043",
        "inchikey": "DUXMITADCRRTKI-REQADMJUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1139.0,
        "name": "3-oxo-deoxycholyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-OXO-EICOSAPENTAENOYL-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-OXO-EICOSAPENTAENOYL-ACP; 3-oxo-docosapentaenoyl [acp]; a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosa-7,10,13,16,19-pentaenoyl-[acp]; a 3-oxodocosapentaenoyl-[acp]; a 3-oxodocosapentaenoyl-[acyl-carrier-protein]",
            "AraCyc: 3-OXO-EICOSAPENTAENOYL-ACP",
            "CornCyc: 3-OXO-EICOSAPENTAENOYL-ACP",
            "MetaCyc: 3-OXO-EICOSAPENTAENOYL-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H56N3O10PR2S",
        "id": "cpd22044",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-OXO-EICOSAPENTAENOYL-ACP",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.45;1:35:15.84;1:36:15.30;1:38:12.69;1:50:1.87",
        "pkb": "1:37:-2.01;1:38:-3.81;1:46:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-5-Alpha-Steroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-5-Alpha-Steroids",
            "BrachyCyc: 3-Oxo-5-Alpha-Steroids",
            "ChlamyCyc: 3-Oxo-5-Alpha-Steroids",
            "MaizeCyc: 3-Oxo-5-Alpha-Steroids",
            "MetaCyc: 3-Oxo-5-Alpha-Steroids",
            "PoplarCyc: 3-Oxo-5-Alpha-Steroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29OR",
        "id": "cpd22045",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Oxo-5-Alpha-Steroids",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-7.35",
        "smiles": "*C1CCC2C3CC[C@H]4CC(=O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-5-Beta-Steroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-5-Beta-Steroids",
            "AraCyc: 3-Oxo-5-Beta-Steroids",
            "CornCyc: 3-Oxo-5-Beta-Steroids",
            "MetaCyc: 3-Oxo-5-Beta-Steroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29OR",
        "id": "cpd22046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Oxo-5-Beta-Steroids",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-7.35",
        "smiles": "*C1CCC2C3CC[C@@H]4CC(=O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-Delta-1-Steroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-Delta-1-Steroids",
            "MetaCyc: 3-Oxo-Delta-1-Steroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27OR",
        "id": "cpd22047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Oxo-Delta-1-Steroids",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-4.90",
        "smiles": "*C1CCC2C3CCC4CC(=O)C=CC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxo-Delta-4-Steroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxo-Delta-4-Steroids",
            "AraCyc: 3-Oxo-Delta-4-Steroids",
            "BrachyCyc: 3-Oxo-Delta-4-Steroids",
            "ChlamyCyc: 3-Oxo-Delta-4-Steroids",
            "CornCyc: 3-Oxo-Delta-4-Steroids",
            "MetaCyc: 3-Oxo-Delta-4-Steroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27OR",
        "id": "cpd22048",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Oxo-Delta-4-Steroids",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.52",
        "pkb": "1:20:-4.82",
        "smiles": "*C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxosteroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxosteroids",
            "MetaCyc: 3-Oxosteroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29OR",
        "id": "cpd22049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Oxosteroids",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-7.35",
        "smiles": "*C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-phosphoglucarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phosphoglucarate; 3-phosphoglucerate",
            "MetaCyc: 3-PHOSPHOGLUCARATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -446.14,
        "deltagerr": 0.42,
        "formula": "C6H7O11P",
        "id": "cpd22050",
        "inchikey": "FJYQVOPLAANXAB-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "3-phosphoglucarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.93;1:9:13.54;1:11:3.62;1:13:2.94;1:15:0.95;1:16:6.16",
        "pkb": "1:8:-4.26;1:9:-4.28",
        "smiles": "O=C([O-])C(O)C(O)C(OP(=O)([O-])[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Sulfopyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Sulfopyridine; 3-pyridinesulfonate; 3-pyridinesulfonic acid; beta-Sulfopyridine",
            "MetaCyc: 3-PYRIDINESULFONIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.99,
        "deltagerr": 1.58,
        "formula": "C5H4NO3S",
        "id": "cpd22051",
        "inchikey": "DVECLMOWYVDJRM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "3-Sulfopyridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:-4.54",
        "pkb": "1:6:4.00",
        "smiles": "O=S(=O)([O-])c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3-pyridyl)acetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-pyridyl)acetic acid; 3-pyridineacetic acid; 3-pyridylacetate; 3-pyridylacetic acid; coletin; lessterol; lioxone; minedil; piridil; pyridine-3-acetic acid; toneon",
            "MetaCyc: 3-PYRIDYLACETIC-ACID",
            "RiceCyc: 3-PYRIDYLACETIC-ACID",
            "SorghumCyc: 3-PYRIDYLACETIC-ACID"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 16.64,
        "deltagerr": 0.73,
        "formula": "C7H6NO2",
        "id": "cpd22052",
        "inchikey": "WGNUNYPERJMVRM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "2-(3-pyridyl)acetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.61",
        "pkb": "1:8:4.97",
        "smiles": "O=C([O-])Cc1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phosphomonucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phosphomonucleotides",
            "EcoCyc: 3-Phosphomonucleotides",
            "MetaCyc: 3-Phosphomonucleotides"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd22053",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Phosphomonucleotides",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.61;1:7:13.05;1:8:0.96;1:9:5.99",
        "pkb": "1:6:-2.98;1:7:-3.67;1:11:-4.15",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phosphopolynucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phosphopolynucleotides",
            "AraCyc: 3-Phosphopolynucleotides",
            "BrachyCyc: 3-Phosphopolynucleotides",
            "ChlamyCyc: 3-Phosphopolynucleotides",
            "MetaCyc: 3-Phosphopolynucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Phosphopolynucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Polyrenyl-benzene-1-2-diols",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Polyrenyl-benzene-1-2-diols",
            "MetaCyc: 3-Polyrenyl-benzene-1-2-diols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13O2R",
        "id": "cpd22055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Polyrenyl-benzene-1-2-diols",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.66;1:13:9.21",
        "pkb": "1:12:-6.30;1:13:-6.34",
        "smiles": "*C/C(C)=C/Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Prime-Phosphate-Terminated-RNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Prime-Phosphate-Terminated-RNAs",
            "AraCyc: 3-Prime-Phosphate-Terminated-RNAs",
            "BrachyCyc: 3-Prime-Phosphate-Terminated-RNAs",
            "ChlamyCyc: 3-Prime-Phosphate-Terminated-RNAs",
            "CornCyc: 3-Prime-Phosphate-Terminated-RNAs",
            "MetaCyc: 3-Prime-Phosphate-Terminated-RNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O10P2R2",
        "id": "cpd22056",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Prime-Phosphate-Terminated-RNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.07;1:7:2.73;1:10:0.94;1:12:5.98",
        "pkb": "1:6:-3.67;1:13:-4.15",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Prime-Ribonucleoside-Monophosphates",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: 3-Prime-Ribonucleoside-Monophosphates",
            "BrachyCyc: 3-Prime-Ribonucleoside-Monophosphates",
            "CornCyc: 3-Prime-Ribonucleoside-Monophosphates",
            "EcoCyc: 3-Prime-Ribonucleoside-Monophosphates",
            "MetaCyc: 3-Prime-Ribonucleoside-Monophosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR",
        "id": "cpd22057",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Prime-Ribonucleoside-Monophosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.61;1:7:13.05;1:8:0.96;1:9:5.99",
        "pkb": "1:6:-2.98;1:7:-3.67;1:11:-4.15",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "willardiine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-willardiine; willardiine",
            "MetaCyc: 3-URACIL-1-YL-L-SERINE",
            "PlantCyc: 3-URACIL-1-YL-L-SERINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.35,
        "deltagerr": 0.96,
        "formula": "C7H9N3O4",
        "id": "cpd22058",
        "inchikey": "FACUYWPMDKTVFU-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "willardiine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.78;1:13:1.78",
        "pkb": "1:8:8.46;1:11:-5.32",
        "smiles": "[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-carboxy-3-dimethylammonio-propyl-L-his",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxy-3-dimethylammonio-propyl-L-his",
            "AraCyc: 3-carboxy-3-dimethylammonio-propyl-L-his",
            "CornCyc: 3-carboxy-3-dimethylammonio-propyl-L-his",
            "MaizeCyc: 3-carboxy-3-dimethylammonio-propyl-L-his",
            "MetaCyc: 3-carboxy-3-dimethylammonio-propyl-L-his",
            "PlantCyc: 3-carboxy-3-dimethylammonio-propyl-L-his"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N4O3R2",
        "id": "cpd22059",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-carboxy-3-dimethylammonio-propyl-L-his",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.68;1:14:12.67;1:19:1.38",
        "pkb": "1:13:7.08;1:15:5.43;1:16:10.12;1:17:-7.63",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c(CC[C@@H](C(=O)[O-])[NH+](C)C)n1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-L-asparagine-HIF-Alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-L-asparagine-HIF-Alpha",
            "MetaCyc: 3-hydroxy-L-asparagine-HIF-Alpha"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22060",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxy-L-asparagine-HIF-Alpha",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-cis-D7-tetraecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-cis-D7-tetraecenoyl-ACPs; a (3R)-3-hydroxy cis delta7-tetradecenoyl-[acp]; a (3R,7Z)-3-hydroxytetradec-7-enoyl-[acp]; a 3-hydroxy cis delta7-tetradecenoyl-[acp]",
            "AraCyc: 3-hydroxy-cis-D7-tetraecenoyl-ACPs",
            "BiGG: 3hcmrs7eACP",
            "CornCyc: 3-hydroxy-cis-D7-tetraecenoyl-ACPs",
            "EcoCyc: 3-hydroxy-cis-D7-tetraecenoyl-ACPs",
            "MetaCyc: 3-hydroxy-cis-D7-tetraecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H43N2O9PRS",
        "id": "cpd22061",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxy-cis-D7-tetraecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.86;1:29:15.96;1:30:15.45;1:32:12.68;1:44:1.87",
        "pkb": "1:16:-2.78;1:31:-2.01;1:32:-3.81;1:40:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-cis-D9-hexaecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-cis-D9-hexaecenoyl-ACPs; a (3R)-3-hydroxy cis delta9-hexadecenoyl-[acp]; a (3R,9Z)-3-hydroxyhexadec-9-enoyl-[acp]; a 3-hydroxy cis delta9-hexadecenoyl-[acp]",
            "AraCyc: 3-hydroxy-cis-D9-hexaecenoyl-ACPs",
            "BiGG: 3hcpalm9eACP",
            "CornCyc: 3-hydroxy-cis-D9-hexaecenoyl-ACPs",
            "EcoCyc: 3-hydroxy-cis-D9-hexaecenoyl-ACPs",
            "MetaCyc: 3-hydroxy-cis-D9-hexaecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H48N2O9PRS",
        "id": "cpd22062",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxy-cis-D9-hexaecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.85;1:31:15.94;1:32:15.44;1:34:12.68;1:46:1.87",
        "pkb": "1:18:-2.78;1:33:-2.01;1:34:-3.81;1:42:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-dihomo gamma linolenoyl [acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-dihomo gamma linolenoyl [acp]; 3-hydroxy-gammalinolenoyl-acp",
            "MetaCyc: 3-hydroxy-gammalinolenoyl-acp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H58N3O10PR2S",
        "id": "cpd22063",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxy-dihomo gamma linolenoyl [acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.85;1:35:15.94;1:36:15.44;1:38:12.68;1:50:1.87",
        "pkb": "1:22:-2.78;1:37:-2.01;1:38:-3.81;1:46:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-eicosatrienoyl [acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-eicosatrienoyl [acp]; 3-hydroxy-linolenoyl-acp",
            "MetaCyc: 3-hydroxy-linolenoyl-acp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxy-eicosatrienoyl [acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxypimeloyl-ACP-methyl-esters",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxypimeloyl-ACP-methyl-esters; a (3R)-3-hydroxypimeloyl-[acp] methyl ester; a 3-hydroxypimeloyl-[acp] methyl ester; a 3-hydroxypimeloyl-[acyl-carrier protein] methyl ester; a 3-hydroxypimelyl-[acp] methyl ester; a 3-hydroxypimelyl-[acyl-carrier protein] methyl ester",
            "AraCyc: 3-hydroxypimeloyl-ACP-methyl-esters",
            "CornCyc: 3-hydroxypimeloyl-ACP-methyl-esters",
            "EcoCyc: 3-hydroxypimeloyl-ACP-methyl-esters",
            "MaizeCyc: 3-hydroxypimeloyl-ACP-methyl-esters",
            "MetaCyc: 3-hydroxypimeloyl-ACP-methyl-esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H38N3O12PR2S",
        "id": "cpd22065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxypimeloyl-ACP-methyl-esters",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.86;1:25:15.96;1:26:15.45;1:28:12.68;1:40:1.87",
        "pkb": "1:10:-2.78;1:27:-2.01;1:28:-3.81;1:36:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCC(=O)OC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-C78-alpha-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-C78-alpha-mycolate-pks13",
            "MetaCyc: 3-oxo-C78-alpha-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C78H149O2R",
        "id": "cpd22066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-C78-alpha-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:2:8.79",
        "pkb": "1:5:-7.95;1:6:-7.23",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-C85-cis-methoxy-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-C85-cis-methoxy-mycolate-pks13",
            "MetaCyc: 3-oxo-C85-cis-methoxy-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C85H165O3R",
        "id": "cpd22067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-C85-cis-methoxy-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:83:9.31",
        "pkb": "1:86:-7.23;1:87:-7.95;1:88:-4.12",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-C86-cis-keto-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-C86-cis-keto-mycolate-pks13",
            "MetaCyc: 3-oxo-C86-cis-keto-mycolate-pks13"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H164O3R",
        "id": "cpd22068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-C86-cis-keto-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:54:6.45",
        "pkb": "1:61:-7.01;1:62:-7.52;1:64:-8.06",
        "smiles": "*C(=O)[C-](CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-C86-trans-methoxy-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-C86-trans-methoxy-mycolate-pks13",
            "MetaCyc: 3-oxo-C86-trans-methoxy-mycolate-pks13"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H166O3R",
        "id": "cpd22069",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-C86-trans-methoxy-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:53:6.45",
        "pkb": "1:61:-7.23;1:62:-4.12;1:64:-7.95",
        "smiles": "*C(=O)[C-](CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-C87-trans-keto-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-C87-trans-keto-mycolate-pks13",
            "MetaCyc: 3-oxo-C87-trans-keto-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H165O3R",
        "id": "cpd22070",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-C87-trans-keto-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:53:8.79",
        "pkb": "1:61:-7.01;1:62:-7.52;1:65:-8.06",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-D5-steroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-D5-steroids",
            "AraCyc: 3-oxo-D5-steroids",
            "BrachyCyc: 3-oxo-D5-steroids",
            "CornCyc: 3-oxo-D5-steroids",
            "MaizeCyc: 3-oxo-D5-steroids",
            "MetaCyc: 3-oxo-D5-steroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H27OR",
        "id": "cpd22071",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-D5-steroids",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.17",
        "pkb": "1:20:-7.43",
        "smiles": "*C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-arachidoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-arachidoyl-ACPs; a 3-oxo-arachidoyl-[acp]; a 3-oxoarachidoyl-[acp]; a 3-oxoarachidoyl-[acyl-carrier-protein]; a 3-oxoicosanoyl-[acp]",
            "MetaCyc: 3-oxo-arachidoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H62N3O10PR2S",
        "id": "cpd22072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-arachidoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.12;1:35:15.83;1:36:15.29;1:38:12.69;1:50:1.87",
        "pkb": "1:37:-2.01;1:38:-3.81;1:46:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-behenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-behenoyl-ACPs; a 3-oxo-behenoyl [acyl-carrier-protein]; a 3-oxo-behenoyl-[acp]; a 3-oxodocosanoyl-[acp]",
            "AraCyc: 3-oxo-behenoyl-ACPs",
            "BrachyCyc: 3-oxo-behenoyl-ACPs",
            "CornCyc: 3-oxo-behenoyl-ACPs",
            "MaizeCyc: 3-oxo-behenoyl-ACPs",
            "MetaCyc: 3-oxo-behenoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H66N3O10PR2S",
        "id": "cpd22073",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-behenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.12;1:37:15.83;1:38:15.29;1:40:12.69;1:52:1.87",
        "pkb": "1:39:-2.01;1:40:-3.81;1:48:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-cerotoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cerotoyl-ACPs; a 3-oxo-cerotoyl-[acp]; a 3-oxocerotoyl [acyl-carrier-protein]; a 3-oxocerotoyl-[acp]; a 3-oxohexacosanoyl-[acp]",
            "MetaCyc: 3-oxo-cerotoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H74N3O10PR2S",
        "id": "cpd22074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-cerotoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:22:10.12;1:41:15.83;1:42:15.29;1:44:12.69;1:56:1.87",
        "pkb": "1:43:-2.01;1:44:-3.81;1:52:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-cis-D7-tetradecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cis-D7-tetradecenoyl-ACPs; a (7Z)-3-oxotetradec-7-enoyl-[acp]; a 3-oxo-cis-delta7-tetradecenoyl-[acp]",
            "AraCyc: 3-oxo-cis-D7-tetradecenoyl-ACPs",
            "BiGG: 3ocmrs7eACP",
            "CornCyc: 3-oxo-cis-D7-tetradecenoyl-ACPs",
            "EcoCyc: 3-oxo-cis-D7-tetradecenoyl-ACPs",
            "MetaCyc: 3-oxo-cis-D7-tetradecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H43N2O9PRS",
        "id": "cpd22075",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-cis-D7-tetradecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.48;1:29:15.84;1:30:15.30;1:32:12.69;1:44:1.87",
        "pkb": "1:31:-2.01;1:32:-3.81;1:40:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-cis-D9-hexadecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cis-D9-hexadecenoyl-ACPs; a (9Z)-3-oxohexadec-9-enoyl-[acp]; a 3-oxo-cis-delta9-hexadecenoyl-[acp]; a 3-oxo-cis-delta9-hexadecenoyl-[acyl-carrier-protein]",
            "AraCyc: 3-oxo-cis-D9-hexadecenoyl-ACPs",
            "BiGG: 3ocpalm9eACP",
            "BrachyCyc: 3-oxo-cis-D9-hexadecenoyl-ACPs",
            "CornCyc: 3-oxo-cis-D9-hexadecenoyl-ACPs",
            "MetaCyc: 3-oxo-cis-D9-hexadecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H47N2O9PRS",
        "id": "cpd22076",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-cis-D9-hexadecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.15;1:31:15.83;1:32:15.29;1:34:12.69;1:46:1.87",
        "pkb": "1:33:-2.01;1:34:-3.81;1:42:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-cis-vaccenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cis-vaccenoyl-ACPs; a 3-oxo-cis-vacc-11-enoyl-[acp]; a 3-oxo-cis-vacc-11-enoyl-[acyl-carrier protein]; a 3-oxo-cis-vaccenoyl-[acp]; a 3-oxo-cis-vaccenoyl-[acyl-carrier protein]; an (11Z)- 3-oxovacc-11-enoyl-[acp]; an (11Z)-3-oxooctadec-11-enoyl-[acp]",
            "AraCyc: 3-oxo-cis-vaccenoyl-ACPs",
            "BiGG: 3ocvac11eACP",
            "BrachyCyc: 3-oxo-cis-vaccenoyl-ACPs",
            "ChlamyCyc: 3-oxo-cis-vaccenoyl-ACPs",
            "MetaCyc: 3-oxo-cis-vaccenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H52N2O9PRS",
        "id": "cpd22077",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-cis-vaccenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.12;1:33:15.83;1:34:15.29;1:36:12.69;1:48:1.87",
        "pkb": "1:35:-2.01;1:36:-3.81;1:44:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-dihomo gamma linolenoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-dihomo gamma linolenoyl-[acp]; 3-oxo-dihomogammalinolenoyl-acp",
            "MetaCyc: 3-oxo-dihomogammalinolenoyl-acp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H56N3O10PR2S",
        "id": "cpd22078",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-dihomo gamma linolenoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.12;1:35:15.83;1:36:15.29;1:38:12.69;1:50:1.87",
        "pkb": "1:37:-2.01;1:38:-3.81;1:46:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-lignoceroyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-lignoceroyl-ACPs; a 3-oxo-lignoceroyl-[acp]; a 3-oxolignoceroyl-[acp]; a 3-oxolignoceroyl-[acyl-carrier-protein]; a 3-oxotetracosanoyl-[acp]",
            "MetaCyc: 3-oxo-lignoceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H70N3O10PR2S",
        "id": "cpd22079",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-lignoceroyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:22:10.12;1:39:15.83;1:40:15.29;1:42:12.69;1:54:1.87",
        "pkb": "1:41:-2.01;1:42:-3.81;1:50:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-eicosatrienoyl [acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-eicosatrienoyl [acp]; 3-oxo-linolenoyl-acp",
            "MetaCyc: 3-oxo-linolenoyl-acp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-eicosatrienoyl [acp]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-petroselinoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-petroselinoyl-ACPs; a (6Z)-3-oxooctadec-6-enoyl-[acp]; a 3-oxo-petroselinoyl-[acp]; a 3-oxo-petroselinoyl-[acyl-carrier-protein]; a 3-oxo-petroslinoyl-[acp]",
            "AraCyc: 3-oxo-petroselinoyl-ACPs",
            "BrachyCyc: 3-oxo-petroselinoyl-ACPs",
            "CornCyc: 3-oxo-petroselinoyl-ACPs",
            "MaizeCyc: 3-oxo-petroselinoyl-ACPs",
            "MetaCyc: 3-oxo-petroselinoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H52N2O9PRS",
        "id": "cpd22081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-oxo-petroselinoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.97;1:33:15.84;1:34:15.29;1:36:12.69;1:48:1.87",
        "pkb": "1:35:-2.01;1:36:-3.81;1:44:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC/C=C\\CCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-phosphooligonucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phosphooligonucleotides",
            "AraCyc: 3-phosphooligonucleotides",
            "CornCyc: 3-phosphooligonucleotides",
            "EcoCyc: 3-phosphooligonucleotides",
            "MetaCyc: 3-phosphooligonucleotides"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O9P2R3",
        "id": "cpd22082",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-phosphooligonucleotides",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.74;1:9:1.34;1:11:6.39",
        "pkb": "1:12:-4.13",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](*)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-terminal-unsaturated-sugars",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-terminal-unsaturated-sugars",
            "AraCyc: 3-terminal-unsaturated-sugars",
            "BrachyCyc: 3-terminal-unsaturated-sugars",
            "ChlamyCyc: 3-terminal-unsaturated-sugars",
            "CornCyc: 3-terminal-unsaturated-sugars",
            "MetaCyc: 3-terminal-unsaturated-sugars"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O6PR",
        "id": "cpd22083",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-terminal-unsaturated-sugars",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.35;1:7:2.68",
        "pkb": "1:6:-3.96;1:11:-4.96",
        "smiles": "*OP(=O)([O-])OCC1=CC[C@H](O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34-DHB-AsbD-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: 34-DHB-AsbD-Proteins",
            "MetaCyc: 34-DHB-AsbD-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30N3O11PR2S",
        "id": "cpd22084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "34-DHB-AsbD-Proteins",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.80;1:13:15.24;1:15:12.84;1:28:1.87;1:36:8.72;1:37:12.17",
        "pkb": "1:14:-2.01;1:15:-3.81;1:24:7.40;1:36:-6.37;1:37:-5.83",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)c(O)c1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxyphenylacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxyphenylacetyl-CoA",
            "EcoCyc: 34-DIHYDROXYPHENYLACETYL-COA",
            "MetaCyc: 34-DIHYDROXYPHENYLACETYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -465.75,
        "deltagerr": 2.13,
        "formula": "C29H38N7O19P3S",
        "id": "cpd22085",
        "inchikey": "BWFUCVJSCADRJW-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 917.0,
        "name": "3,4-dihydroxyphenylacetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.72;1:38:9.27;1:44:0.92;1:46:5.94;1:47:0.82;1:49:3.27",
        "pkb": "1:33:4.89;1:34:-3.39;1:37:-6.29;1:38:-6.30",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dimethylbenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dimethylbenzyl alcohol",
            "MetaCyc: 34-DIMETHYLBENZYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.98,
        "deltagerr": 0.91,
        "formula": "C9H12O",
        "id": "cpd22086",
        "inchikey": "OKGZCXPDJKKZAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "3,4-dimethylbenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.09",
        "pkb": "1:10:-2.76",
        "smiles": "Cc1ccc(CO)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34-Didehydropyranosides",
        "abstract_compound": null,
        "aliases": [
            "Name: 34-Didehydropyranosides",
            "MetaCyc: 34-Didehydropyranosides"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O6R",
        "id": "cpd22087",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "34-Didehydropyranosides",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.92;1:8:11.25;1:9:4.73;1:10:13.55",
        "pkb": "1:7:-3.00;1:8:-7.08;1:9:-7.21;1:10:-4.05;1:11:-4.08;1:12:-4.84",
        "smiles": "*OC1OC(CO)C(O)=C([O-])C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34-Dihydroxy-5-Polyprenylbenzoates",
        "abstract_compound": null,
        "aliases": [
            "Name: 34-Dihydroxy-5-Polyprenylbenzoates",
            "AraCyc: 34-Dihydroxy-5-Polyprenylbenzoates",
            "CornCyc: 34-Dihydroxy-5-Polyprenylbenzoates",
            "MaizeCyc: 34-Dihydroxy-5-Polyprenylbenzoates",
            "MetaCyc: 34-Dihydroxy-5-Polyprenylbenzoates",
            "PoplarCyc: 34-Dihydroxy-5-Polyprenylbenzoates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10O4R",
        "id": "cpd22088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "34-Dihydroxy-5-Polyprenylbenzoates",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.28;1:13:12.70;1:15:4.13",
        "pkb": "1:12:-6.35;1:13:-6.44",
        "smiles": "*/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dimethylbenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dimethylbenzyl alcohol",
            "MetaCyc: 35-DIMETHYLBENZYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.98,
        "deltagerr": 0.91,
        "formula": "C9H12O",
        "id": "cpd22089",
        "inchikey": "IQWWTJDRVBWBEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "3,5-dimethylbenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.09",
        "pkb": "1:10:-2.76",
        "smiles": "Cc1cc(C)cc(CO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-lactone of 3-hydroxyadinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-lactone of 3-hydroxyadinyl-CoA",
            "MetaCyc: 36-LACTONE-OF-3-HYDROXYADINYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -458.66,
        "deltagerr": 2.2,
        "formula": "C27H38N7O19P3S",
        "id": "cpd22090",
        "inchikey": "NTLIHRNVJLBCQK-FOLKQPSDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "3,6-lactone of 3-hydroxyadinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:12.61;1:41:0.92;1:43:5.94;1:44:0.83;1:46:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:38:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3C-like-protease",
        "abstract_compound": null,
        "aliases": [
            "Name: 3C-like-protease",
            "MetaCyc: 3C-like-protease"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22091",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3C-like-protease",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe3S4",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe3S4; Fe3S4 center; Fe3S4 cluster; Fe3S4 iron-sulfur center; Fe3S4 iron-sulfur cluster; [3Fe-4S]; [3Fe-4S] iron-sulfur center; [3Fe-4S] iron-sulfur cluster",
            "EcoCyc: 3FE-4S",
            "MetaCyc: 3FE-4S",
            "PlantCyc: 3FE-4S",
            "SoyCyc: 3FE-4S"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe3S4",
        "id": "cpd22092",
        "inchikey": "FCXHZBQOKRZXKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.781,
        "name": "Fe3S4",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "S1[Fe]2S[Fe]3S[Fe]1[SH]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3R-11-cis-3-hydroxyretinal-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3R-11-cis-3-hydroxyretinal-RBPs",
            "MetaCyc: 3R-11-cis-3-hydroxyretinal-RBPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O2R",
        "id": "cpd22093",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3R-11-cis-3-hydroxyretinal-RBPs",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.91",
        "pkb": "1:19:-1.09;1:20:-4.77",
        "smiles": "*~O=C/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3R-All-trans-3-hydroxyretinal-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3R-All-trans-3-hydroxyretinal-RBPs",
            "MetaCyc: 3R-All-trans-3-hydroxyretinal-RBPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O2R",
        "id": "cpd22094",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3R-All-trans-3-hydroxyretinal-RBPs",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.91",
        "pkb": "1:19:-1.09;1:20:-4.77",
        "smiles": "*~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3R-all-trans-3-hydroxyretinol-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3R-all-trans-3-hydroxyretinol-RBPs",
            "MetaCyc: 3R-all-trans-3-hydroxyretinol-RBPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O2R",
        "id": "cpd22095",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3R-all-trans-3-hydroxyretinol-RBPs",
        "notes": [
            "GC"
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        "pka": "1:19:18.91",
        "pkb": "1:19:-1.09;1:20:-4.24",
        "smiles": "*~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3S-11-cis-3-hydroxyretinal-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3S-11-cis-3-hydroxyretinal-RBPs",
            "MetaCyc: 3S-11-cis-3-hydroxyretinal-RBPs"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O2R",
        "id": "cpd22096",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3S-11-cis-3-hydroxyretinal-RBPs",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.91",
        "pkb": "1:18:-1.09;1:19:-4.77",
        "smiles": "*~O=C/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3S-11-cis-3-hydroxyretinol-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3S-11-cis-3-hydroxyretinol-RBPs",
            "MetaCyc: 3S-11-cis-3-hydroxyretinol-RBPs"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O2R",
        "id": "cpd22097",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3S-11-cis-3-hydroxyretinol-RBPs",
        "notes": [
            "GC"
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        "pka": "1:18:18.91",
        "pkb": "1:18:-1.09;1:19:-4.24",
        "smiles": "*~OC/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3S-all-trans-3-hydroxyretinol-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: 3S-all-trans-3-hydroxyretinol-RBPs",
            "MetaCyc: 3S-all-trans-3-hydroxyretinol-RBPs"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O2R",
        "id": "cpd22098",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3S-all-trans-3-hydroxyretinol-RBPs",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.91",
        "pkb": "1:19:-1.09;1:20:-4.24",
        "smiles": "*~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3b-hydroxy-D5-steroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3b-hydroxy-D5-steroids",
            "AraCyc: 3b-hydroxy-D5-steroids",
            "BrachyCyc: 3b-hydroxy-D5-steroids",
            "CornCyc: 3b-hydroxy-D5-steroids",
            "MaizeCyc: 3b-hydroxy-D5-steroids",
            "MetaCyc: 3b-hydroxy-D5-steroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29OR",
        "id": "cpd22099",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3b-hydroxy-D5-steroids",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.20",
        "pkb": "1:20:-1.40",
        "smiles": "*C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3prime-Hydroxy-Flavones",
        "abstract_compound": null,
        "aliases": [
            "Name: 3prime-Hydroxy-Flavones; 5prime-Hydroxy-Flavones",
            "MetaCyc: 3prime-Hydroxy-Flavones; 5prime-Hydroxy-Flavones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15HO3R9",
        "id": "cpd22100",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3prime-Hydroxy-Flavones",
        "notes": [
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        "pka": "1:20:10.09",
        "pkb": "1:16:-7.55;1:17:-5.31;1:20:-5.75",
        "smiles": "*c1c(*)c(O)c(*)c(-c2oc3c(*)c(*)c(*)c(*)c3c(=O)c2*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3prime-Hydroxy-Flavonoids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3prime-Hydroxy-Flavonoids",
            "AraCyc: 3prime-Hydroxy-Flavonoids",
            "CornCyc: 3prime-Hydroxy-Flavonoids",
            "MetaCyc: 3prime-Hydroxy-Flavonoids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22101",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3prime-Hydroxy-Flavonoids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3prime-Methoxy-Flavones",
        "abstract_compound": null,
        "aliases": [
            "Name: 3prime-Methoxy-Flavones",
            "MetaCyc: 3prime-Methoxy-Flavones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22102",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3prime-Methoxy-Flavones",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4- fluoroglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4- fluoroglutamate",
            "MetaCyc: 4--FLUOROGLUTAMATE",
            "PlantCyc: 4--FLUOROGLUTAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7FNO4",
        "id": "cpd22103",
        "inchikey": "JPSHPWJJSVEEAX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4- fluoroglutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.64;1:10:1.78",
        "pkb": "1:7:9.45",
        "smiles": "[NH3+]C(CC(F)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3-pyridyl)-butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-pyridyl)-butanoate; 4-(3-pyridyl)-butanoic acid",
            "MetaCyc: 4-3-PYRIDYL-BUTANOATE",
            "RiceCyc: 4-3-PYRIDYL-BUTANOATE",
            "SorghumCyc: 4-3-PYRIDYL-BUTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 58.96,
        "deltagerr": 0.78,
        "formula": "C9H10NO2",
        "id": "cpd22104",
        "inchikey": "MFYZACBRKCFXDV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "4-(3-pyridyl)-butanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.06",
        "pkb": "1:10:5.00",
        "smiles": "O=C([O-])CCCc1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-4-deoxy-L-arabinose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-4-deoxy-L-arabinose; L-Ara4N",
            "BrachyCyc: 4-AMINO-4-DEOXY-L-ARABINOSE",
            "EcoCyc: 4-AMINO-4-DEOXY-L-ARABINOSE",
            "MetaCyc: 4-AMINO-4-DEOXY-L-ARABINOSE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -144.81,
        "deltagerr": 1.34,
        "formula": "C5H12NO4",
        "id": "cpd22105",
        "inchikey": "OEVMNXDFKAZCIM-KLVWXMOXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 149.0,
        "name": "4-amino-4-deoxy-L-arabinose",
        "notes": [
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        "pka": "1:7:14.53;1:8:13.11;1:9:11.33",
        "pkb": "1:6:8.49;1:7:-3.50;1:8:-3.93;1:9:-4.39;1:10:-5.98",
        "smiles": "[NH3+][C@H]1CO[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-4-deoxy-THF",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-4-deoxy-THF",
            "MetaCyc: 4-AMINO-4-DEOXY-THF"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.04,
        "deltagerr": 3.0,
        "formula": "C19H23N8O5",
        "id": "cpd22106",
        "inchikey": "IQOVRBYGMACLKN-RYUDHWBXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "4-amino-4-deoxy-THF",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.90;1:29:1.46;1:32:2.27",
        "pkb": "1:22:3.85;1:26:8.07;1:27:3.96;1:30:-1.04",
        "smiles": "Nc1nc2c(c(N)[nH+]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-carboxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-carboxybenzaldehyde",
            "EcoCyc: 4-CARBOXYBENZALDEHYDE",
            "MetaCyc: 4-CARBOXYBENZALDEHYDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.29,
        "deltagerr": 0.67,
        "formula": "C8H5O3",
        "id": "cpd22107",
        "inchikey": "GOUHYARYYWKXHS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "4-carboxybenzaldehyde",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.80",
        "pkb": "1:9:-7.14",
        "smiles": "O=Cc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-carboxybenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-carboxybenzyl alcohol",
            "MetaCyc: 4-CARBOXYBENZYL-ALCOHOL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.92,
        "deltagerr": 0.62,
        "formula": "C8H7O3",
        "id": "cpd22108",
        "inchikey": "WWYFPDXEIFBNKE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-carboxybenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.04;1:10:4.06",
        "pkb": "1:9:-2.87",
        "smiles": "O=C([O-])c1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chlororesorcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chlororesorcinol",
            "MetaCyc: 4-CHLORORESORCINOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.42,
        "deltagerr": 1.02,
        "formula": "C6H5ClO2",
        "id": "cpd22109",
        "inchikey": "JQVAPEJNIZULEK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "4-chlororesorcinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.82;1:9:7.93",
        "pkb": "1:8:-5.96;1:9:-6.44",
        "smiles": "Oc1ccc(Cl)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-ethylbenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ethylbenzyl alcohol",
            "MetaCyc: 4-ETHYLBENZYL-ALCOHOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.49,
        "deltagerr": 0.68,
        "formula": "C9H12O",
        "id": "cpd22110",
        "inchikey": "YSLBFFIVJGJBSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "4-ethylbenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.05",
        "pkb": "1:10:-2.77",
        "smiles": "CCc1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroperoxyoctadeca-t-2-nonenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroperoxyoctadeca-t-2-nonenal",
            "MetaCyc: 4-HYDROPEROXYOCTADECA-T-2-NONENAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.14,
        "deltagerr": 0.81,
        "formula": "C9H16O3",
        "id": "cpd22111",
        "inchikey": "TVNYLRYVAZWBEH-FNORWQNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "4-hydroperoxyoctadeca-t-2-nonenal",
        "notes": [
            "GC"
        ],
        "pka": "1:11:11.71",
        "pkb": "1:10:-5.71;1:11:-4.24;1:12:-4.96",
        "smiles": "CCCCCC(/C=C/C=O)OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxy-3-polyprenylbenzoates",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-3-polyprenylbenzoates",
            "AraCyc: 4-Hydroxy-3-polyprenylbenzoates",
            "CornCyc: 4-Hydroxy-3-polyprenylbenzoates",
            "MaizeCyc: 4-Hydroxy-3-polyprenylbenzoates",
            "MetaCyc: 4-Hydroxy-3-polyprenylbenzoates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12O3R",
        "id": "cpd22112",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-Hydroxy-3-polyprenylbenzoates",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.48;1:15:4.35",
        "pkb": "1:13:-6.11",
        "smiles": "*C/C(C)=C/Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyflavanones",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: 4-Hydroxyflavanones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H4O3R8",
        "id": "cpd22113",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "4-Hydroxyflavanones",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.52;1:16:10.48",
        "pkb": "1:16:-5.71;1:17:-7.57;1:18:-4.92",
        "smiles": "*c1cc2c(c(*)c1*)C(=O)C(*)C(c1c(*)c(*)c(O)c(*)c1*)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxyisoflavones",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxyisoflavones",
            "MetaCyc: 4-Hydroxyisoflavones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.08,
        "deltagerr": 2.17,
        "formula": "C15H10O3",
        "id": "cpd22114",
        "inchikey": "BJDQPQWMJZEAPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "4-Hydroxyisoflavones",
        "notes": [
            "GC"
        ],
        "pka": "1:16:8.96",
        "pkb": "1:16:-6.00;1:17:-8.20;1:18:-5.32",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-umbelliferyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-umbelliferyl phosphate",
            "MetaCyc: 4-METHYL-UMBELLIFERYL-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -279.58,
        "deltagerr": 1.69,
        "formula": "C10H7O6P",
        "id": "cpd22115",
        "inchikey": "BCHIXGBGRHLSBE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "4-methyl-umbelliferyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.78;1:13:6.74",
        "pkb": "1:11:-6.95",
        "smiles": "Cc1cc(=O)oc2cc(OP(=O)([O-])[O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-benzenediol, 4-methyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-benzenediol, 4-methyl-; 4-methylresorcinol",
            "MetaCyc: 4-METHYLRESORCINOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.59,
        "deltagerr": 1.03,
        "formula": "C7H8O2",
        "id": "cpd22116",
        "inchikey": "FNYDIAAMUCQQDE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "1,3-benzenediol, 4-methyl-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.97;1:9:9.62",
        "pkb": "1:8:-5.62;1:9:-5.65",
        "smiles": "Cc1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methoxyflavanones",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxyflavanones",
            "MetaCyc: 4-Methoxyflavanones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H6O3R8",
        "id": "cpd22117",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "4-Methoxyflavanones",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.36",
        "pkb": "1:17:-7.57;1:18:-4.54;1:19:-5.15",
        "smiles": "*c1cc2c(c(*)c1*)C(=O)C(*)C(c1c(*)c(*)c(OC)c(*)c1*)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Methoxyisoflavones",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Methoxyisoflavones",
            "MetaCyc: 4-Methoxyisoflavones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.43,
        "deltagerr": 2.2,
        "formula": "C16H12O3",
        "id": "cpd22118",
        "inchikey": "RIKPNWPEMPODJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "4-Methoxyisoflavones",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:17:-8.21;1:18:-4.71;1:19:-5.46",
        "smiles": "COc1ccc(-c2coc3ccccc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(Phosphonooxy)-L-threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(Phosphonooxy)-L-threonine; 4-(phosphonooxy)-L-threonine; 4-(phosphonooxy)-threonine; 4-phospho-hydroxy-L-threonine; 4-phospho-hydroxy-threonine; 4-phosphonooxy-L-threonine; 4-phosphooxy-L-threonine; L-threo-3-hydroxy-homoserine phosphate; O-phospho-4-hydroxy-L-threonine; phospho-hydroxy-threonine",
            "AraCyc: 4-PHOSPHONOOXY-THREONINE",
            "BiGG: phthr",
            "BrachyCyc: 4-PHOSPHONOOXY-THREONINE",
            "ChlamyCyc: 4-PHOSPHONOOXY-THREONINE",
            "MetaCyc: 4-PHOSPHONOOXY-THREONINE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -285.37,
        "deltagerr": 0.39,
        "formula": "C4H8NO7P",
        "id": "cpd22119",
        "inchikey": "FKHAKIJOKDGEII-GBXIJSLDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "4-(Phosphonooxy)-L-threonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.87;1:7:2.07;1:9:1.31;1:11:6.65",
        "pkb": "1:5:8.93;1:6:-3.44",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-prenylphlorisobutyrophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-prenylphlorisobutyrophenone; PPIBP; compound co-X; dimethylallyl-phlorisobutyrophenone",
            "BrachyCyc: 4-PRENYLPHLORISOBUTYROPHENONE",
            "ChlamyCyc: 4-PRENYLPHLORISOBUTYROPHENONE",
            "MetaCyc: 4-PRENYLPHLORISOBUTYROPHENONE",
            "PlantCyc: 4-PRENYLPHLORISOBUTYROPHENONE",
            "RiceCyc: 4-PRENYLPHLORISOBUTYROPHENONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.86,
        "deltagerr": 1.89,
        "formula": "C15H20O4",
        "id": "cpd22120",
        "inchikey": "IOBXAMCSYCVNET-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "4-prenylphlorisobutyrophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.35;1:16:7.78;1:17:10.86;1:19:9.55",
        "pkb": "1:16:-6.38;1:17:-4.61;1:18:-7.82;1:19:-4.66",
        "smiles": "CC(C)=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-gamma-glutamylamino-butanoyl-BtrI",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-gamma-glutamylamino-butanoyl-BtrI",
            "MetaCyc: 4-gamma-glutamylamino-butanoyl-BtrI"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N2O4RS",
        "id": "cpd22121",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-gamma-glutamylamino-butanoyl-BtrI",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.00;1:14:2.30",
        "pkb": "1:10:9.31;1:12:-1.34;1:13:-5.73",
        "smiles": "*SC(=O)CCCNC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-L-proline-HIF-Alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-L-proline-HIF-Alpha",
            "MetaCyc: 4-hydroxy-L-proline-HIF-Alpha"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22122",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-hydroxy-L-proline-HIF-Alpha",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-isopropenyl-7-methyloxepan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-isopropenyl-7-methyloxepan-2-one",
            "MetaCyc: 4-isopropenyl-7-methyloxepan-2-one"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.61,
        "deltagerr": 1.26,
        "formula": "C10H16O2",
        "id": "cpd22123",
        "inchikey": "DNWZWUWUDAGNJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "4-isopropenyl-7-methyloxepan-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.05",
        "smiles": "C=C(C)C1CCC(C)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4R-Limonene-1-2-epoxides",
        "abstract_compound": null,
        "aliases": [
            "Name: 4R-Limonene-1-2-epoxides",
            "MetaCyc: 4R-Limonene-1-2-epoxides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd22124",
        "inchikey": "CCEFMUBVSUDRLG-XNWIYYODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4R-Limonene-1-2-epoxides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-4.22",
        "smiles": "C=C(C)[C@@H]1CCC2(C)OC2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4S-limonene-1-2-epoxides",
        "abstract_compound": null,
        "aliases": [
            "Name: 4S-limonene-1-2-epoxides",
            "MetaCyc: 4S-limonene-1-2-epoxides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd22125",
        "inchikey": "CCEFMUBVSUDRLG-IDKOKCKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4S-limonene-1-2-epoxides",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.22",
        "smiles": "C=C(C)[C@H]1CCC2(C)OC2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-2-me-oxy-2-oxo-et-ur-34-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-2-me-oxy-2-oxo-et-ur-34-tRNA",
            "MetaCyc: 5-2-me-oxy-2-oxo-et-ur-34-tRNA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14N2O14P2R2",
        "id": "cpd22126",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-2-me-oxy-2-oxo-et-ur-34-tRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.63;1:16:12.83;1:19:2.99;1:23:2.39",
        "pkb": "1:15:-7.24;1:16:-3.81;1:17:-5.09;1:27:-4.24",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(CC(=O)OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid; 2,6-dihydroxytriazinecarboxylate; 5-azaorotate; 5-azaorotic acid; allantoxanic acid; oxonate; oxonic acid; s-triazine-2,4-dione-6-carboxylate",
            "MetaCyc: 5-AZAOROTATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.52,
        "deltagerr": 1.7,
        "formula": "C4H2N3O4",
        "id": "cpd22127",
        "inchikey": "VFKNVIQOKXHOMO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.53;1:7:5.24;1:9:2.14",
        "pkb": "1:6:-2.88",
        "smiles": "O=C([O-])c1[nH]c(=O)[n-]c(=O)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-chloroformycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-chloroformycin",
            "EcoCyc: 5-CHLOROFORMYCIN",
            "MetaCyc: 5-CHLOROFORMYCIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.17,
        "deltagerr": 3.17,
        "formula": "C10H12ClN5O4",
        "id": "cpd22128",
        "inchikey": "BNEHEACQOZFLPX-UOQNBVRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "5'-chloroformycin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.60;1:17:14.81;1:18:13.99;1:19:12.65",
        "pkb": "1:13:-9.70;1:14:-2.37;1:15:-0.30;1:17:-2.98;1:18:-3.65;1:19:-3.76;1:20:-5.28",
        "smiles": "Nc1nc(Cl)nc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-CarboxyMeAmMe-2-O-MeU34-tRNALeu",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-CarboxyMeAmMe-2-O-MeU34-tRNALeu",
            "EcoCyc: 5-CarboxyMeAmMe-2-O-MeU34-tRNALeu",
            "MetaCyc: 5-CarboxyMeAmMe-2-O-MeU34-tRNALeu"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O14P2R2",
        "id": "cpd22129",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-CarboxyMeAmMe-2-O-MeU34-tRNALeu",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.73;1:18:1.11;1:22:3.00;1:26:2.41",
        "pkb": "1:14:8.86;1:27:-3.94;1:29:-4.60",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]CC(=O)[O-])c(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Dephospho-DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Dephospho-DNA; 5-hydroxyoligo-deoxyribonucleotides; 5Prime-OH-Terminated-DNAs",
            "AraCyc: 5-Dephospho-DNA",
            "ChlamyCyc: 5-Dephospho-DNA",
            "CornCyc: 5-Dephospho-DNA",
            "MetaCyc: 5-Dephospho-DNA; 5-hydroxyoligo-deoxyribonucleotides; 5Prime-OH-Terminated-DNAs",
            "PoplarCyc: 5-Dephospho-DNA"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR2",
        "id": "cpd22130",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Dephospho-DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.60;1:9:2.69",
        "pkb": "1:6:-2.98;1:10:-4.13",
        "smiles": "*OP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-ethylthioadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-ethylthioadenosine",
            "EcoCyc: 5-ETHYLTHIOADENOSINE",
            "MetaCyc: 5-ETHYLTHIOADENOSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.36,
        "deltagerr": 1.15,
        "formula": "C12H17N5O3S",
        "id": "cpd22131",
        "inchikey": "HMXHURAGFHWODC-WOUKDFQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "5'-ethylthioadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.54;1:18:14.01;1:19:12.47",
        "pkb": "1:13:-6.38;1:14:3.94;1:15:-7.80;1:16:-1.05;1:18:-3.65;1:19:-3.85;1:20:-4.99",
        "smiles": "CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-GLUTAMYL-D-GLUTAMYL-PEPTIDE",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: 5-GLUTAMYL-D-GLUTAMYL-PEPTIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22132",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-GLUTAMYL-D-GLUTAMYL-PEPTIDE",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-CTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-CTP; 5-hydroxycytidine triphosphate",
            "EcoCyc: 5-HYDROXY-CTP",
            "MetaCyc: 5-HYDROXY-CTP"
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        "charge": -3,
        "comprised_of": null,
        "deltag": -675.5,
        "deltagerr": 1.41,
        "formula": "C9H13N3O15P3",
        "id": "cpd22133",
        "inchikey": "DMFODUNDODUQKK-UAKXSSHOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.0,
        "name": "5-hydroxy-CTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.05;1:14:14.04;1:15:12.57;1:18:2.84;1:19:7.42;1:21:2.30;1:23:0.88",
        "pkb": "1:11:3.41;1:13:-5.01;1:14:-3.66;1:15:-3.79",
        "smiles": "Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-HYDROXY-L-LYSINE",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-HYDROXY-L-LYSINE",
            "MetaCyc: 5-HYDROXY-L-LYSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -122.08,
        "deltagerr": 0.59,
        "formula": "C6H15N2O3",
        "id": "cpd22134",
        "inchikey": "YSMODUONRAFBET-AKGZTFGVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "5-HYDROXY-L-LYSINE",
        "notes": [
            "GC"
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        "pka": "1:9:14.90;1:11:2.45",
        "pkb": "1:7:9.75;1:8:9.07;1:9:-2.84",
        "smiles": "[NH3+]CC(O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-pipecolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-pipecolate",
            "EcoCyc: 5-HYDROXY-PIPECOLATE",
            "MetaCyc: 5-HYDROXY-PIPECOLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.54,
        "deltagerr": 2.06,
        "formula": "C6H11NO3",
        "id": "cpd22135",
        "inchikey": "RKEYKDXXZCICFZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "5-hydroxy-pipecolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.90;1:10:1.78",
        "pkb": "1:7:9.79;1:8:-2.85",
        "smiles": "O=C([O-])C1CCC(O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Hydroxyfurocoumarins",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxyfurocoumarins",
            "MetaCyc: 5-Hydroxyfurocoumarins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11HO4R5",
        "id": "cpd22136",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Hydroxyfurocoumarins",
        "notes": [
            "GC"
        ],
        "pka": "1:13:7.15",
        "pkb": "1:12:-6.77;1:13:-7.42;1:14:-2.68",
        "smiles": "*c1oc2c(*)c3oc(=O)c(*)c(*)c3c(O)c2c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-iodopentaphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-iodopentaphosphonate",
            "EcoCyc: 5-IODOPENTAPHOSPHONATE",
            "MetaCyc: 5-IODOPENTAPHOSPHONATE"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9IO3P",
        "id": "cpd22137",
        "inchikey": "GLMSALLPLPLEGI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "5-iodopentaphosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.29;1:8:1.81",
        "pkb": "",
        "smiles": "O=P([O-])(O)CCCCI",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-isobutylthioribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-isobutylthioribose",
            "MetaCyc: 5-ISOBUTYLTHIORIBOSE",
            "PlantCyc: 5-ISOBUTYLTHIORIBOSE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 46.21,
        "deltagerr": 1.07,
        "formula": "C9H18O4S",
        "id": "cpd22138",
        "inchikey": "YRYSTVYVSOLNOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "5-isobutylthioribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.38;1:12:15.01;1:13:13.69",
        "pkb": "1:10:-7.63;1:11:-3.89;1:12:-3.33;1:13:-3.66",
        "smiles": "CC(C)CSCC(O)C(O)C(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-L-GLUTAMYL-L-AMINO-ACID",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-L-GLUTAMYL-L-AMINO-ACID",
            "AraCyc: 5-L-GLUTAMYL-L-AMINO-ACID",
            "BrachyCyc: 5-L-GLUTAMYL-L-AMINO-ACID",
            "CornCyc: 5-L-GLUTAMYL-L-AMINO-ACID",
            "EcoCyc: 5-L-GLUTAMYL-L-AMINO-ACID",
            "MetaCyc: 5-L-GLUTAMYL-L-AMINO-ACID"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "5-L-GLUTAMYL-L-AMINO-ACID",
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        "source": "Primary Database"
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        "abbreviation": "5-L-GLUTAMYL-PEPTIDE",
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        "aliases": [
            "Name: 5-L-GLUTAMYL-PEPTIDE",
            "AraCyc: 5-L-GLUTAMYL-PEPTIDE",
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            "CornCyc: 5-L-GLUTAMYL-PEPTIDE",
            "EcoCyc: 5-L-GLUTAMYL-PEPTIDE",
            "MetaCyc: 5-L-GLUTAMYL-PEPTIDE"
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        "pkb": "1:6:9.31;1:8:-3.53",
        "smiles": "*NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "5-methyl-DL-tryptophan",
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        "aliases": [
            "Name: 5-methyl-DL-tryptophan; 5-methyltryptophan; D,L-5-methyltryptophan",
            "MetaCyc: 5-METHYL-DL-TRYPTOPHAN",
            "PlantCyc: 5-METHYL-DL-TRYPTOPHAN"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.15,
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        "name": "5-methyl-DL-tryptophan",
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        "pkb": "1:13:9.41",
        "smiles": "Cc1ccc2[nH]cc(CC([NH3+])C(=O)[O-])c2c1",
        "source": "Primary Database"
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        "abbreviation": "5-methylaminomethyl-2-selenouridine",
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        "aliases": [
            "Name: 5-methylaminomethyl-2-selenouridine; mnm(5)se(2)U",
            "EcoCyc: 5-METHYLAMINOMETHYL-2-SELENOURIDINE",
            "MetaCyc: 5-METHYLAMINOMETHYL-2-SELENOURIDINE"
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        "name": "5-methylaminomethyl-2-selenouridine",
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        "smiles": "C[NH2+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=[Se])[nH]c1=O",
        "source": "Primary Database"
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        "abbreviation": "5-methylaminomethyl-2-thiouridine",
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        "aliases": [
            "Name: 5-methylaminomethyl-2-thiouridine; mnm5s2U",
            "EcoCyc: 5-METHYLAMINOMETHYL-2-THIOURIDINE",
            "MetaCyc: 5-METHYLAMINOMETHYL-2-THIOURIDINE"
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        "is_core": 1,
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        "linked_compound": null,
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        "smiles": "C[NH2+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O",
        "source": "Primary Database"
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        "abbreviation": "5-METHYLCYTOSINE-34-TRNA-PRECURSORS",
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            "Name: 5-METHYLCYTOSINE-34-TRNA-PRECURSORS",
            "AraCyc: 5-METHYLCYTOSINE-34-TRNA-PRECURSORS",
            "CornCyc: 5-METHYLCYTOSINE-34-TRNA-PRECURSORS",
            "MetaCyc: 5-METHYLCYTOSINE-34-TRNA-PRECURSORS",
            "SoyCyc: 5-METHYLCYTOSINE-34-TRNA-PRECURSORS"
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        "aliases": [
            "Name: 5'-(methylsulfanyl)formycin; 5'-Mtf; 5'-methylthioformycin; D-Ribitol, 1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-5-S-methyl-5-thio-, (S)-",
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        "smiles": "CSC[C@H]1O[C@@H](c2n[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
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        "abbreviation": "5'-methylthiotubercidin",
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            "Name: 5'-(methylsulfanyl)tubercidin; 5'-methylthiotubercidin; 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine",
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        "name": "5'-methylthiotubercidin",
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        "smiles": "CSC[C@H]1O[C@@H](n2ccc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
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        "abbreviation": "5-Methoxyfurocoumarins",
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        "name": "5-Methoxyfurocoumarins",
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        "smiles": "*c1oc2c(*)c3oc(=O)c(*)c(*)c3c(OC)c2c1*",
        "source": "Primary Database"
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        "abbreviation": "5-Methylcytosine-38-in-tRNAs",
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        "abbreviation": "5-Methylcytosine-40-tRNA-Precursors",
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        "aliases": [
            "Name: 5-Methylcytosine-40-tRNA-Precursors",
            "AraCyc: 5-Methylcytosine-40-tRNA-Precursors",
            "CornCyc: 5-Methylcytosine-40-tRNA-Precursors",
            "MetaCyc: 5-Methylcytosine-40-tRNA-Precursors",
            "SoyCyc: 5-Methylcytosine-40-tRNA-Precursors"
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        "mass": 10000000.0,
        "name": "5-Methylcytosine-40-tRNA-Precursors",
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        "pka": "1:11:19.21;1:14:12.73;1:17:2.92;1:21:2.34",
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        "abbreviation": "5-Methylcytosine-48-tRNAs",
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        "aliases": [
            "Name: 5-Methylcytosine-48-tRNAs",
            "AraCyc: 5-Methylcytosine-48-tRNAs",
            "CornCyc: 5-Methylcytosine-48-tRNAs",
            "MetaCyc: 5-Methylcytosine-48-tRNAs",
            "SoyCyc: 5-Methylcytosine-48-tRNAs"
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        "name": "5-Methylcytosine-48-tRNAs",
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        "pka": "1:11:19.21;1:14:12.73;1:17:2.92;1:21:2.34",
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        "abbreviation": "5-Methylcytosine-49-tRNAs",
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            "Name: 5-Methylcytosine-49-tRNAs",
            "AraCyc: 5-Methylcytosine-49-tRNAs",
            "CornCyc: 5-Methylcytosine-49-tRNAs",
            "MetaCyc: 5-Methylcytosine-49-tRNAs",
            "SoyCyc: 5-Methylcytosine-49-tRNAs"
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        "abbreviation": "5-Methylcytosine-DNA",
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            "AraCyc: 5-Methylcytosine-DNA",
            "ChlamyCyc: 5-Methylcytosine-DNA",
            "CornCyc: 5-Methylcytosine-DNA",
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        "source": "Primary Database"
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        "abbreviation": "5'-n-propylthioadenosine",
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            "Name: 5'-n-propylthioadenosine",
            "EcoCyc: 5-N-PROPYLTHIOADENOSINE",
            "MetaCyc: 5-N-PROPYLTHIOADENOSINE",
            "PlantCyc: 5-N-PROPYLTHIOADENOSINE"
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        "name": "5'-n-propylthioadenosine",
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        "pka": "1:14:18.54;1:19:14.01;1:20:12.47",
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        "source": "Primary Database"
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    {
        "abbreviation": "5-OXOPROLYL-PEPTIDE",
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        "aliases": [
            "AraCyc: 5-OXOPROLYL-PEPTIDE",
            "BrachyCyc: 5-OXOPROLYL-PEPTIDE",
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            "MaizeCyc: 5-OXOPROLYL-PEPTIDE",
            "MetaCyc: 5-OXOPROLYL-PEPTIDE"
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        "abbreviation": "5'-(p-nitrophenyl)thioadenosine",
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            "MetaCyc: 5-P-NITROPHENYLTHIOADENOSINE",
            "PlantCyc: 5-P-NITROPHENYLTHIOADENOSINE"
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        "linked_compound": null,
        "mass": 404.0,
        "name": "5'-(p-nitrophenyl)thioadenosine",
        "notes": [
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        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O",
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        "abbreviation": "5-phosphoribosyl-4,5-aminoimidazole",
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        "mass": 310.0,
        "name": "5-phosphoribosyl-4,5-aminoimidazole",
        "notes": [
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        "pkb": "1:10:0.69;1:11:7.88;1:13:-3.67;1:14:-3.85;1:19:-5.42",
        "smiles": "Nc1[nH+]cn(C2OC(COP(=O)([O-])[O-])C(O)C2O)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Phospho-DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Phospho-DNA",
            "AraCyc: 5-Phospho-DNA",
            "ChlamyCyc: 5-Phospho-DNA",
            "CornCyc: 5-Phospho-DNA",
            "MetaCyc: 5-Phospho-DNA",
            "PoplarCyc: 5-Phospho-DNA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O9P2R2",
        "id": "cpd22158",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Phospho-DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.22;1:8:6.26;1:11:2.70",
        "pkb": "1:12:-4.13",
        "smiles": "*OP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Phospho-terminated-DNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Phospho-terminated-DNAs",
            "AraCyc: 5-Phospho-terminated-DNAs",
            "EcoCyc: 5-Phospho-terminated-DNAs",
            "MetaCyc: 5-Phospho-terminated-DNAs",
            "PoplarCyc: 5-Phospho-terminated-DNAs",
            "SoyCyc: 5-Phospho-terminated-DNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O9P2R2",
        "id": "cpd22159",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Phospho-terminated-DNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.22;1:8:6.26;1:11:2.70",
        "pkb": "1:12:-4.13",
        "smiles": "*OP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Phosphomononucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Phosphomononucleotides",
            "AraCyc: 5-Phosphomononucleotides",
            "CornCyc: 5-Phosphomononucleotides",
            "EcoCyc: 5-Phosphomononucleotides",
            "MetaCyc: 5-Phosphomononucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22160",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Phosphomononucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Phosphopolynucleotides",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: 5-Phosphopolynucleotides",
            "BrachyCyc: 5-Phosphopolynucleotides",
            "CornCyc: 5-Phosphopolynucleotides",
            "EcoCyc: 5-Phosphopolynucleotides",
            "MetaCyc: 5-Phosphopolynucleotides"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O9P2R3",
        "id": "cpd22161",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Phosphopolynucleotides",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.22;1:5:6.26;1:17:2.71",
        "pkb": "1:12:-4.13",
        "smiles": "*OP(=O)([O-])O[C@H]1[C@@H](*)[C@H](*)O[C@@H]1COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Prime-Adenylylated-Polynucleotide",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: 5-Prime-Adenylylated-Polynucleotide",
            "MetaCyc: 5-Prime-Adenylylated-Polynucleotide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22162",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Prime-Adenylylated-Polynucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol",
            "MetaCyc: 5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 195.95,
        "deltagerr": 2.61,
        "formula": "C17H28NO3",
        "id": "cpd22163",
        "inchikey": "LGXDICLRWHYEIS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "(+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.93;1:20:14.60",
        "pkb": "1:18:9.76;1:19:-3.20;1:20:-3.05;1:21:-5.22",
        "smiles": "CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCCC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone",
            "MetaCyc: 5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 180.41,
        "deltagerr": 2.61,
        "formula": "C17H26NO3",
        "id": "cpd22164",
        "inchikey": "IXHBTMCLRNMKHZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "(+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.68;1:19:14.09",
        "pkb": "1:18:9.75;1:19:-3.20;1:20:-7.50;1:21:-5.23",
        "smiles": "CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-carbo-me-ami-me-ur-34-tRNALeu",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-carbo-me-ami-me-ur-34-tRNALeu; tRNA-containing-5-CarbMeAminome-uridine",
            "EcoCyc: 5-carbo-me-ami-me-ur-34-tRNALeu",
            "MetaCyc: 5-carbo-me-ami-me-ur-34-tRNALeu; tRNA-containing-5-CarbMeAminome-uridine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O14P2R2",
        "id": "cpd22165",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-carbo-me-ami-me-ur-34-tRNALeu",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.73;1:17:1.11;1:18:12.83;1:22:3.00;1:26:2.41",
        "pkb": "1:13:8.86;1:18:-3.81;1:28:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]CC(=O)[O-])c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxyoligonucleotides",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: 5-hydroxyoligonucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22166",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-hydroxyoligonucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phosphodinucleotides",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: 5-phosphodinucleotides",
            "MetaCyc: 5-phosphodinucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22167",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-phosphodinucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phosphooligonucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phosphooligonucleotides",
            "AraCyc: 5-phosphooligonucleotides",
            "CornCyc: 5-phosphooligonucleotides",
            "EcoCyc: 5-phosphooligonucleotides",
            "MetaCyc: 5-phosphooligonucleotides",
            "PoplarCyc: 5-phosphooligonucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22168",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-phosphooligonucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56-Dihydrouracil16-in-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 56-Dihydrouracil16-in-tRNAs",
            "MetaCyc: 56-Dihydrouracil16-in-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O12P2R2",
        "id": "cpd22169",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "56-Dihydrouracil16-in-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.60;1:13:12.88;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-7.70;1:13:-3.80;1:22:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56-Dihydrouracil17-in-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 56-Dihydrouracil17-in-tRNAs",
            "MetaCyc: 56-Dihydrouracil17-in-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O12P2R2",
        "id": "cpd22170",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "56-Dihydrouracil17-in-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.60;1:13:12.88;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-7.70;1:13:-3.80;1:22:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56-Dihydrouracil20-in-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 56-Dihydrouracil20-in-tRNAs",
            "MetaCyc: 56-Dihydrouracil20-in-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O12P2R2",
        "id": "cpd22171",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "56-Dihydrouracil20-in-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.60;1:13:12.88;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-7.70;1:13:-3.80;1:22:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56-Dihydrouracil20a-in-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 56-Dihydrouracil20a-in-tRNAs",
            "MetaCyc: 56-Dihydrouracil20a-in-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O12P2R2",
        "id": "cpd22172",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "56-Dihydrouracil20a-in-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.60;1:13:12.88;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-7.70;1:13:-3.80;1:22:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56-Dihydrouracil20b-in-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 56-Dihydrouracil20b-in-tRNAs",
            "MetaCyc: 56-Dihydrouracil20b-in-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O12P2R2",
        "id": "cpd22173",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "56-Dihydrouracil20b-in-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.60;1:13:12.88;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-7.70;1:13:-3.80;1:22:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "56-Dihydrouracil47-in-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 56-Dihydrouracil47-in-tRNAs",
            "MetaCyc: 56-Dihydrouracil47-in-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O12P2R2",
        "id": "cpd22174",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "56-Dihydrouracil47-in-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.60;1:13:12.88;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-7.70;1:13:-3.80;1:22:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5Prime-OH-Terminated-RNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 5Prime-OH-Terminated-RNAs",
            "EcoCyc: 5Prime-OH-Terminated-RNAs",
            "MetaCyc: 5Prime-OH-Terminated-RNAs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O7PR2",
        "id": "cpd22175",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5Prime-OH-Terminated-RNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.66;1:10:14.61;1:15:13.03",
        "pkb": "1:10:-2.98;1:11:-4.15;1:15:-3.67",
        "smiles": "*OP(=O)([O-])O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5S-RRNA-Precursors",
        "abstract_compound": null,
        "aliases": [
            "Name: 5S-RRNA-Precursors",
            "MetaCyc: 5S-RRNA-Precursors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22176",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5S-RRNA-Precursors",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5S-rRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: 5S-rRNAs",
            "AraCyc: 5S-rRNAs",
            "EcoCyc: 5S-rRNAs",
            "MetaCyc: 5S-rRNAs",
            "PoplarCyc: 5S-rRNAs",
            "SoyCyc: 5S-rRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22177",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5S-rRNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl dihydropteridine triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl dihydropteridine triphosphate; 6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin; 6-[(1S,2R)-1,2-dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin",
            "MetaCyc: 6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY"
        ],
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        "mass": 10000000.0,
        "name": "6-a-D-mannosyl-b-D-mannosyl-R",
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            "GC"
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        "pka": "1:13:15.21;1:14:13.48;1:15:12.99;1:16:14.28;1:17:14.73;1:18:12.45;1:19:11.93",
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        "source": "Primary Database"
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        "abbreviation": "6-alpha-D--1-4-alpha-D-Glucano--Glucan",
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        "aliases": [
            "BrachyCyc: 6-alpha-D--1-4-alpha-D-Glucano--Glucan",
            "ChlamyCyc: 6-alpha-D--1-4-alpha-D-Glucano--Glucan",
            "MaizeCyc: 6-alpha-D--1-4-alpha-D-Glucano--Glucan",
            "MetaCyc: 6-alpha-D--1-4-alpha-D-Glucano--Glucan",
            "RiceCyc: 6-alpha-D--1-4-alpha-D-Glucano--Glucan"
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        "charge": 0,
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        "abbreviation": "6-isopropenyl-3-methyloxepan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-isopropenyl-3-methyloxepan-2-one",
            "MetaCyc: 6-isopropenyl-3-methyloxepan-2-one"
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        "name": "6-isopropenyl-3-methyloxepan-2-one",
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        "smiles": "C=C(C)C1CCC(C)C(=O)OC1",
        "source": "Primary Database"
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        "abbreviation": "(6E,8Z,11Z,14Z)-(5s)-5-hydroperoxycosa-6,8,11,14-tetraenoate",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: 6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6"
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        "charge": -1,
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        "id": "cpd22199",
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        "linked_compound": null,
        "mass": 336.0,
        "name": "(6E,8Z,11Z,14Z)-(5s)-5-hydroperoxycosa-6,8,11,14-tetraenoate",
        "notes": [
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        "pka": "1:22:4.39;1:23:11.71",
        "pkb": "1:23:-4.24;1:24:-5.09",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO",
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        "abbreviation": "6G-kestotriose",
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            "BrachyCyc: 6G-KESTOTETRAOSE",
            "CornCyc: 6G-KESTOTETRAOSE",
            "MaizeCyc: 6G-KESTOTETRAOSE",
            "MetaCyc: 6G-KESTOTETRAOSE; NEOKESTOSE",
            "PlantCyc: 6G-KESTOTETRAOSE"
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        "abbreviation": "6Methoxy5Methyl2Polyprenyl14Benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6Methoxy5Methyl2Polyprenyl14Benzoquinol",
            "MetaCyc: 6Methoxy5Methyl2Polyprenyl14Benzoquinol"
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        "mass": 10000000.0,
        "name": "6Methoxy5Methyl2Polyprenyl14Benzoquinol",
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        "smiles": "*C/C(C)=C/Cc1c(C)c(O)cc(OC)c1O",
        "source": "Primary Database"
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        "abbreviation": "(6R)-6-fluoro-5-enolpyruvylshikimate 3-phosphate",
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            "EcoCyc: 6R-6-FLUORO-EPSP",
            "MetaCyc: 6R-6-FLUORO-EPSP"
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        "mass": 340.0,
        "name": "(6R)-6-fluoro-5-enolpyruvylshikimate 3-phosphate",
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        "source": "Primary Database"
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        "abbreviation": "(6S)-6-fluoro-5-enolpyruvylshikimate-3-phosphate",
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        "aliases": [
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            "EcoCyc: 6S-6-FLUORO-EPSP",
            "MetaCyc: 6S-6-FLUORO-EPSP"
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        "name": "(6S)-6-fluoro-5-enolpyruvylshikimate-3-phosphate",
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        "source": "Primary Database"
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        "abbreviation": "7-Beta-Hydroxysteroids",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Beta-Hydroxysteroids",
            "BrachyCyc: 7-Beta-Hydroxysteroids",
            "MetaCyc: 7-Beta-Hydroxysteroids"
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        "name": "7-Beta-Hydroxysteroids",
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        "smiles": "*C1CCC2C3C(CCC12C)C1(C)CCCCC1C[C@@H]3O",
        "source": "Primary Database"
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        "abbreviation": "7-hydroxy-2-indolinone-3-acetic acid",
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            "CornCyc: 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID",
            "MetaCyc: 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID",
            "PlantCyc: 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID"
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        "name": "7-hydroxy-2-indolinone-3-acetic acid",
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        "abbreviation": "7-(o-beta-glucopyranosyl)-2-oxindole-3-acetic acid",
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            "MetaCyc: 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO",
            "PlantCyc: 7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO"
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        "name": "7-(o-beta-glucopyranosyl)-2-oxindole-3-acetic acid",
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        "source": "Primary Database"
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        "abbreviation": "7''-O-phosphohygromycin B",
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        "aliases": [
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            "MetaCyc: 7-O-PHOSPHOHYGROMYCIN-B"
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        "mass": 607.0,
        "name": "7''-O-phosphohygromycin B",
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        "abbreviation": "7-Oxosteroids",
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        "aliases": [
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            "BrachyCyc: 7-Oxosteroids",
            "MetaCyc: 7-Oxosteroids"
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        "mass": 10000000.0,
        "name": "7-Oxosteroids",
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        "source": "Primary Database"
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        "abbreviation": "7-hydroxyisoflavones",
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        "aliases": [
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            "MetaCyc: 7-hydroxyisoflavones",
            "PoplarCyc: 7-hydroxyisoflavones",
            "SoyCyc: 7-hydroxyisoflavones"
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        "name": "7-hydroxyisoflavones",
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        "abbreviation": "7-isopropyl-4-methyloxepan-2-ones",
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            "MetaCyc: 7-isopropyl-4-methyloxepan-2-ones"
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        "name": "7-isopropyl-4-methyloxepan-2-ones",
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        "smiles": "CC1CCC(C(C)C)OC(=O)C1",
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        "abbreviation": "7-methoxyisoflavones",
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        "aliases": [
            "Name: 7-methoxyisoflavones",
            "MetaCyc: 7-methoxyisoflavones",
            "PoplarCyc: 7-methoxyisoflavones",
            "SoyCyc: 7-methoxyisoflavones"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7-methoxyisoflavones",
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        "abbreviation": "8-Hydroxyfurocoumarins",
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        "aliases": [
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            "MetaCyc: 8-Hydroxyfurocoumarins",
            "PlantCyc: 8-Hydroxyfurocoumarins"
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        "mass": 10000000.0,
        "name": "8-Hydroxyfurocoumarins",
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        "smiles": "*c1oc2c(O)c3oc(=O)c(*)c(*)c3c(*)c2c1*",
        "source": "Primary Database"
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        "abbreviation": "8-Methoxyfurocoumarins",
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        "aliases": [
            "Name: 8-Methoxyfurocoumarins",
            "MetaCyc: 8-Methoxyfurocoumarins",
            "PlantCyc: 8-Methoxyfurocoumarins"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "8-Methoxyfurocoumarins",
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        "pka": "",
        "pkb": "1:13:-6.80;1:14:-5.05;1:15:-2.81",
        "smiles": "*c1oc2c(OC)c3oc(=O)c(*)c(*)c3c(*)c2c1*",
        "source": "Primary Database"
    },
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        "abbreviation": "8-seleno-octanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-seleno-octanoate",
            "EcoCyc: 8-SELENO-OCTANOATE",
            "MetaCyc: 8-SELENO-OCTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15O2Se",
        "id": "cpd22214",
        "inchikey": "ACMOVNIKRZBUSQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "8-seleno-octanoate",
        "notes": [
            "GC"
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        "pka": "1:10:4.16;1:11:10.20",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCC[SeH]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-thio-octanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-thio-octanoate",
            "EcoCyc: 8-THIO-OCTANOATE",
            "MetaCyc: 8-THIO-OCTANOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 74.99,
        "deltagerr": 1.01,
        "formula": "C8H15O2S",
        "id": "cpd22215",
        "inchikey": "FYEMIKRWWMYBFG-UHFFFAOYSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "8-thio-octanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:5.02;1:11:10.20",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCS",
        "source": "Primary Database"
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    {
        "abbreviation": "9-cis-Epoxycarotenoids",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-Epoxycarotenoids",
            "AraCyc: 9-cis-Epoxycarotenoids",
            "BrachyCyc: 9-cis-Epoxycarotenoids",
            "CornCyc: 9-cis-Epoxycarotenoids",
            "MaizeCyc: 9-cis-Epoxycarotenoids",
            "MetaCyc: 9-cis-Epoxycarotenoids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H39O2R",
        "id": "cpd22216",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "9-cis-Epoxycarotenoids",
        "notes": [
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        "pka": "1:30:15.14",
        "pkb": "1:30:-2.74;1:31:-4.28",
        "smiles": "*/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",
        "source": "Primary Database"
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    {
        "abbreviation": "9S-RRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9S-RRNA",
            "AraCyc: 9S-RRNA",
            "EcoCyc: 9S-RRNA",
            "MetaCyc: 9S-RRNA",
            "PoplarCyc: 9S-RRNA",
            "SoyCyc: 9S-RRNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22217",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "9S-RRNA",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
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    {
        "abbreviation": "a-dglc-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: a-dglc-HEX-1:4; a-dglc-HEX-1:5; alpha-D-Glcp; alpha-D-Quip; alpha-Glc",
            "AraCyc: A-DGLC-HEX-1:5",
            "CornCyc: A-DGLC-HEX-1:5",
            "MetaCyc: A-DGLC-HEX-1:4_6:A; A-DGLC-HEX-1:5; A-DGLC-HEX-1:5_6:D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22218",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-dglc-HEX-1:5",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "a-dglc-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: 6:a; D-GalA; GalA; GlcA; HexA; L-IdoA; a-HEX-1:5; a-dglc-HEX-1:5; a-dido-HEX-1:5; a-lglc-HEX-1:5; a-lido-HEX-1:5; a-xgal-HEX-1:5; alpha-D-GalA; alpha-D-GlcA; alpha-D-HexA; alpha-D-IdoA; alpha-L-IdoA; alpha-Man; b-HEX-1:5; b-dido-HEX-1:5; b-lido-HEX-1:5; beta-D-GalA; beta-D-GlcA; beta-D-HexA; beta-D-IdoA; beta-D-ManA; beta-L-IdoA; x-HEX-1:5; x-lido-HEX-1:5",
            "MetaCyc: A-DGAL-HEX-1:5_6:A; A-DGLC-HEX-1:5_6:A; A-DIDO-HEX-1:5_6:A; A-DMAN-HEX-1:5_6:A; A-HEX-1:5_6:A; A-LGLC-HEX-1:5_6:A; A-LIDO-HEX-1:5_6:A; A-XGAL-HEX-1:5_6:A; B-DGAL-HEX-1:5_6:A; B-DGLC-HEX-1:5_6:A; B-DIDO-HEX-1:5_6:A; B-DMAN-HEX-1:5_6:A; B-HEX-1:5_6:A; B-LIDO-HEX-1:5_6:A; X-DGAL-HEX-1:5_6:A; X-HEX-1:5_6:A; X-LIDO-HEX-1:5_6:A"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22219",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-dglc-HEX-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-dxyl-PEN-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: a-dxyl-PEN-1:5; alpha-D-Xylp; alpha-Xyl",
            "AraCyc: A-DXYL-PEN-1:5",
            "CornCyc: A-DXYL-PEN-1:5",
            "MetaCyc: A-DXYL-PEN-1:5"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22220",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-dxyl-PEN-1:5",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "A-GALACTOSYLCERAMIDE",
        "abstract_compound": null,
        "aliases": [
            "Name: A-GALACTOSYLCERAMIDE",
            "BrachyCyc: A-GALACTOSYLCERAMIDE",
            "MaizeCyc: A-GALACTOSYLCERAMIDE",
            "MetaCyc: A-GALACTOSYLCERAMIDE",
            "RiceCyc: A-GALACTOSYLCERAMIDE",
            "SorghumCyc: A-GALACTOSYLCERAMIDE"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H46NO8R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "A-GALACTOSYLCERAMIDE",
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        "pka": "1:26:17.07;1:27:15.08;1:29:14.01;1:30:13.16;1:31:14.55;1:32:12.21",
        "pkb": "1:27:-2.98;1:28:1.85;1:29:-3.17;1:30:-3.65;1:31:-3.68;1:32:-3.95;1:33:-4.51",
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        "source": "Primary Database"
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    {
        "abbreviation": "A-GLUCOSYLOXYANTHRAQUINONE",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: A-GLUCOSYLOXYANTHRAQUINONE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -51.94,
        "deltagerr": 3.34,
        "formula": "C20H18O8",
        "id": "cpd22222",
        "inchikey": "KIAQLDGFGYNFJU-DBTZYBQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "A-GLUCOSYLOXYANTHRAQUINONE",
        "notes": [
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            "EQU"
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        "pka": "1:21:15.03;1:24:13.20;1:25:14.42;1:26:12.20",
        "pkb": "1:21:-2.98;1:22:-7.44;1:23:-8.28;1:24:-3.65;1:25:-3.68;1:26:-3.95;1:27:-5.40;1:28:-4.31",
        "smiles": "O=C1c2ccccc2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-GLYCEROL-ESTER",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: A-GLYCEROL-ESTER",
            "MetaCyc: A-GLYCEROL-ESTER"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7O4R",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "A-GLYCEROL-ESTER",
        "notes": [
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        "pka": "1:5:15.56;1:7:13.62",
        "pkb": "1:5:-2.97;1:6:-5.26;1:7:-3.38",
        "smiles": "*C(=O)OCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-lgal-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: 6:d; D-Qui-ol; D-Quip; D-Rhap; Fucp; L-Rhap; Qui-ol; Quip; Rhap; a-lgal-HEX-1:5; a-lman-HEX-1:5; alpha-D-Fucp; alpha-D-Manp; alpha-Fuc; alpha-L-Fucp; alpha-L-Galp; alpha-L-Rhap; b-lman-HEX-1:5; beta-L-Rhap; o-dglc-HEX-0:0; x-lman-HEX-1:5",
            "MetaCyc: A-DGAL-HEX-1:5_6:D; A-DMAN-HEX-1:5_6:D; A-LGAL-HEX-1:5; A-LGAL-HEX-1:5_6:D; A-LMAN-HEX-1:5_6:D; B-DMAN-HEX-1:5_6:D; B-LMAN-HEX-1:5_6:D; O-DGLC-HEX-0:0_1:ALDI_6:D; X-DGLC-HEX-1:5_6:D; X-DMAN-HEX-1:5_6:D; X-LMAN-HEX-1:5_6:D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22224",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-lgal-HEX-1:5",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-LIPID-HYDROPEROXIDE",
        "abstract_compound": null,
        "aliases": [
            "Name: A-LIPID-HYDROPEROXIDE",
            "AraCyc: A-LIPID-HYDROPEROXIDE",
            "BrachyCyc: A-LIPID-HYDROPEROXIDE",
            "ChlamyCyc: A-LIPID-HYDROPEROXIDE",
            "CornCyc: A-LIPID-HYDROPEROXIDE",
            "MetaCyc: A-LIPID-HYDROPEROXIDE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO2R",
        "id": "cpd22225",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "A-LIPID-HYDROPEROXIDE",
        "notes": [
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        "pka": "1:1:12.19",
        "pkb": "1:1:-4.03;1:2:-4.94",
        "smiles": "*OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-PHTHALYLAMIDE",
        "abstract_compound": null,
        "aliases": [
            "Name: A-PHTHALYLAMIDE",
            "MetaCyc: A-PHTHALYLAMIDE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H5NO3R",
        "id": "cpd22226",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "A-PHTHALYLAMIDE",
        "notes": [
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        "pka": "1:9:13.89;1:12:3.70",
        "pkb": "1:10:-4.16",
        "smiles": "*NC(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-abequosyl-D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid",
        "abstract_compound": null,
        "aliases": [
            "Name: D-abequosyl-D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid; abequosyl-D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid; alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl-diphospholipid",
            "MetaCyc: ABEQUOSYL-D-MANNOSYL-RHAMNOSYL-ETCETERA"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H46O28P2R2",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-abequosyl-D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid",
        "notes": [
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        "pka": "1:36:13.91;1:37:13.47;1:38:14.37;1:39:12.27;1:40:12.70;1:41:11.80;1:43:3.18;1:45:1.73",
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        "source": "Primary Database"
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    {
        "abbreviation": "ACETYL-ETCETERA-GALACTOSYLPROTEOGLYCAN",
        "abstract_compound": null,
        "aliases": [
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        "charge": 0,
        "comprised_of": null,
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        "mass": 10000000.0,
        "name": "ACETYL-ETCETERA-GALACTOSYLPROTEOGLYCAN",
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        "source": "Primary Database"
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    {
        "abbreviation": "ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R",
            "BrachyCyc: ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R",
            "CornCyc: ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R",
            "MaizeCyc: ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R",
            "MetaCyc: ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R",
        "notes": [
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        "pka": "1:35:12.03;1:36:11.60;1:45:14.47;1:46:13.94;1:47:12.99;1:50:13.38;1:51:12.67;1:52:12.36",
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        "abbreviation": "D-alpha-glutamine, N2-(N-(N-acetylmuramoyl)-L-alanyl)-",
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        "aliases": [
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            "BrachyCyc: ACETYLMURAMYL-ALANYL-ISOGLUTAMINE",
            "MetaCyc: ACETYLMURAMYL-ALANYL-ISOGLUTAMINE"
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        "linked_compound": null,
        "mass": 492.0,
        "name": "D-alpha-glutamine, N2-(N-(N-acetylmuramoyl)-L-alanyl)-",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:20:15.57;1:21:12.61;1:22:13.06;1:23:11.98;1:24:14.66;1:27:4.05;1:28:13.54;1:32:11.39",
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        "abbreviation": "ALPHA-D-MANNOSYLCHITOBIO",
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        "abbreviation": "alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucose",
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        "abbreviation": "alpha-methyldopamine",
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        "inchikey": "VGKONPUVOVVNSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "alpha-naphthyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.14",
        "smiles": "CC(=O)Oc1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ALPHA-SIALYL-GROUPS",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: ALPHA-SIALYL-GROUPS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22266",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ALPHA-SIALYL-GROUPS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,beta-trehalose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,beta-trehalose; alpha-D-glucopyranosyl-(1&harr,1)-beta-D-glucopyranoside; alpha-D-glucopyranosyl-beta-D-glucopyranoside; neotrehalose",
            "MetaCyc: ALPHABETA-TREHALOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd22267",
        "inchikey": "HDTRYLNUVZCQOY-BTLHAWITSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "alpha,beta-trehalose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.90;1:14:15.33;1:15:13.45;1:16:12.98;1:17:14.55;1:18:14.16;1:19:11.91;1:20:12.43",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.65;1:16:-3.65;1:17:-3.68;1:18:-3.68;1:19:-3.95;1:20:-3.95",
        "smiles": "OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ALPHA_ACETYLGLUCOSAMINIDES",
        "abstract_compound": null,
        "aliases": [
            "Name: ALPHA_ACETYLGLUCOSAMINIDES",
            "AraCyc: ALPHA_ACETYLGLUCOSAMINIDES",
            "CornCyc: ALPHA_ACETYLGLUCOSAMINIDES",
            "MetaCyc: ALPHA_ACETYLGLUCOSAMINIDES",
            "PoplarCyc: ALPHA_ACETYLGLUCOSAMINIDES",
            "SoyCyc: ALPHA_ACETYLGLUCOSAMINIDES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd22268",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ALPHA_ACETYLGLUCOSAMINIDES",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.79;1:10:14.87;1:12:12.93;1:13:14.20",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:14:-4.16;1:15:-4.97",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amino-group",
        "abstract_compound": null,
        "aliases": [
            "Name: amino-group; an amino group",
            "AraCyc: AMINO-GROUP",
            "BrachyCyc: AMINO-GROUP",
            "ChlamyCyc: AMINO-GROUP",
            "CornCyc: AMINO-GROUP",
            "MetaCyc: AMINO-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3N",
        "id": "cpd22269",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 29.041,
        "name": "amino-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-hydroxy-6-trihydroxypropyldihydropteridin-P3",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-hydroxy-6-trihydroxypropyldihydropteridin-P3; amino-hydroxy-hydroxypropyl-dihydropteridin",
            "MetaCyc: AMINO-HYDROXY-OHPROPYL_DIHYDROPTERIDIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -694.96,
        "deltagerr": 2.61,
        "formula": "C9H16N5O13P3",
        "id": "cpd22270",
        "inchikey": "AHARDFRAPCZVIP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.0,
        "name": "2-amino-4-hydroxy-6-trihydroxypropyldihydropteridin-P3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.07;1:17:12.35;1:18:3.30;1:20:7.41;1:22:2.54;1:24:0.60",
        "pkb": "1:12:1.24;1:13:9.09;1:16:-3.70;1:17:-3.90",
        "smiles": "NC1=[NH+]C2=C(N=C(C(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)CN2)C(O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMINOMETHYLDIHYDROLIPOYL-GCVH",
        "abstract_compound": null,
        "aliases": [
            "Name: AMINOMETHYLDIHYDROLIPOYL-GCVH",
            "AraCyc: AMINOMETHYLDIHYDROLIPOYL-GCVH",
            "BrachyCyc: AMINOMETHYLDIHYDROLIPOYL-GCVH",
            "ChlamyCyc: AMINOMETHYLDIHYDROLIPOYL-GCVH",
            "CornCyc: AMINOMETHYLDIHYDROLIPOYL-GCVH",
            "MetaCyc: AMINOMETHYLDIHYDROLIPOYL-GCVH"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H31N3O2R2S2",
        "id": "cpd22271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "AMINOMETHYLDIHYDROLIPOYL-GCVH",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.32;1:21:10.07",
        "pkb": "1:16:8.40;1:17:7.55;1:19:-7.60;1:20:-1.08",
        "smiles": "*[NH2+][C@@H](CCCCNC(=O)CCCCC(S)CCSC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMP group",
        "abstract_compound": null,
        "aliases": [
            "Name: AMP group; O-adenosine-5'-phosphate; adenosine 5'-phosphate group",
            "AraCyc: AMP-GROUP",
            "BrachyCyc: AMP-GROUP",
            "ChlamyCyc: AMP-GROUP",
            "CornCyc: AMP-GROUP",
            "MetaCyc: AMP-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O7P",
        "id": "cpd22272",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.208,
        "name": "AMP group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5-phosphoramidate",
        "abstract_compound": null,
        "aliases": [
            "Name: AMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5-phosphoramidate; AMP-lysine",
            "EcoCyc: AMP-LYSINE",
            "MetaCyc: AMP-LYSINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -315.99,
        "deltagerr": 3.01,
        "formula": "C18H29N7O9P",
        "id": "cpd22273",
        "inchikey": "FGHHMCDPILWTNT-AAIOQWIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.0,
        "name": "AMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5-phosphoramidate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(=O)N[C@H](CCCCN)C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](C(N2=CNc3c(N)ncnc23)O1)O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMP-Mor",
        "abstract_compound": null,
        "aliases": [
            "Name: AMP-Mor; adenosine 5'-monophosphomorpholidate; adenosine 5-monophosphomorpholidate",
            "MetaCyc: AMP-MOR"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -213.63,
        "deltagerr": 3.71,
        "formula": "C14H20N6O7P",
        "id": "cpd22274",
        "inchikey": "XXDDQPLHHUHJOU-IDTAVKCVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.0,
        "name": "AMP-Mor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.54;1:21:13.98;1:22:12.46;1:24:2.31",
        "pkb": "1:15:-6.38;1:16:3.95;1:17:-7.46;1:18:-1.05;1:21:-3.67;1:22:-3.85;1:25:-4.14",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])N2CCOCC2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "an Nalpha-acetylated amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: an Nalpha-acetylated amino acid",
            "MetaCyc: AN-NALPHA-ACETYLATED-AMINO-"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22275",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "an Nalpha-acetylated amino acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ANILIDE",
        "abstract_compound": null,
        "aliases": [
            "Name: ANILIDE",
            "MetaCyc: ANILIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6NOR",
        "id": "cpd22276",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ANILIDE",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.16",
        "pkb": "1:9:-1.68",
        "smiles": "*C(=O)Nc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ANTHOCYANIDIN-3-O-D-GLUCOSIDE",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: ANTHOCYANIDIN-3-O-D-GLUCOSIDE",
            "BrachyCyc: ANTHOCYANIDIN-3-O-D-GLUCOSIDE",
            "CornCyc: ANTHOCYANIDIN-3-O-D-GLUCOSIDE",
            "MaizeCyc: ANTHOCYANIDIN-3-O-D-GLUCOSIDE",
            "MetaCyc: ANTHOCYANIDIN-3-O-D-GLUCOSIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H18O10R2",
        "id": "cpd22277",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ANTHOCYANIDIN-3-O-D-GLUCOSIDE",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.03;1:23:8.82;1:24:7.57;1:25:6.40;1:26:13.20;1:27:14.42;1:28:12.20",
        "pkb": "1:22:-2.98;1:23:-5.83;1:24:-5.87;1:25:-5.97;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:31:-4.40",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AP-Site-Created",
        "abstract_compound": null,
        "aliases": [
            "Name: 28S-rRNA-containing-aPurinic-Sites",
            "AraCyc: AP-Site-Created",
            "BrachyCyc: AP-Site-Created",
            "ChlamyCyc: AP-Site-Created",
            "CornCyc: AP-Site-Created",
            "MetaCyc: 28S-rRNA-containing-aPurinic-Sites; AP-Site-Created"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O11P2R2",
        "id": "cpd22278",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "AP-Site-Created",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.27;1:7:11.31;1:8:2.99;1:13:2.39",
        "pkb": "1:6:-3.97;1:7:-4.39;1:15:-4.39",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "APO-CITRATE-LYASE",
        "abstract_compound": null,
        "aliases": [
            "Name: APO-CITRATE-LYASE",
            "EcoCyc: APO-CITRATE-LYASE",
            "MetaCyc: APO-CITRATE-LYASE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R2",
        "id": "cpd22279",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "APO-CITRATE-LYASE",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:8:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:8:-2.78",
        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "APO-ENTB",
        "abstract_compound": null,
        "aliases": [
            "Name: APO-ENTB",
            "EcoCyc: APO-ENTB",
            "MetaCyc: APO-ENTB"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22280",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "APO-ENTB",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ARG-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: ARG-tRNAs",
            "AraCyc: ARG-tRNAs",
            "BrachyCyc: ARG-tRNAs",
            "ChlamyCyc: ARG-tRNAs",
            "CornCyc: ARG-tRNAs",
            "MetaCyc: ARG-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd22281",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ARG-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arginine-methyl-ester",
        "abstract_compound": null,
        "aliases": [
            "Name: arginine-methyl-ester",
            "MetaCyc: ARGININE-METHYL-ESTER"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 114.35,
        "deltagerr": 1.44,
        "formula": "C7H18N4O2",
        "id": "cpd22282",
        "inchikey": "ZDLDXNCMJBOYJV-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "arginine-methyl-ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:7.01;1:10:12.31;1:11:-0.52;1:12:-7.50",
        "smiles": "COC(=O)C([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "As+5",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsenic (V); Arsenic ion (5+); As+5; arsenic ion",
            "EcoCyc: AS+5",
            "KEGG: C20296",
            "MetaCyc: AS+5"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "As",
        "id": "cpd22283",
        "inchikey": "HAYXDMNJJFVXCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "As+5",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[AsH8+5]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ASN-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: ASN-tRNAs",
            "AraCyc: ASN-tRNAs",
            "BrachyCyc: ASN-tRNAs",
            "ChlamyCyc: ASN-tRNAs",
            "CornCyc: ASN-tRNAs",
            "MetaCyc: ASN-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd22284",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ASN-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asolectin",
        "abstract_compound": null,
        "aliases": [
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        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "name": "Acyl-L-Lysines",
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            "GC"
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        "pka": "1:9:17.14;1:11:1.58",
        "pkb": "1:8:9.53;1:10:2.25",
        "smiles": "*C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Acyl-Phosphates",
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        "aliases": [
            "Name: Acyl-Phosphates",
            "AraCyc: Acyl-Phosphates",
            "BrachyCyc: Acyl-Phosphates",
            "ChlamyCyc: Acyl-Phosphates",
            "CornCyc: Acyl-Phosphates",
            "MetaCyc: Acyl-Phosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO5PR",
        "id": "cpd22306",
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        "linked_compound": null,
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        "name": "Acyl-Phosphates",
        "notes": [
            "GC"
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        "pka": "1:4:1.50;1:5:6.49",
        "pkb": "1:2:-5.60",
        "smiles": "*C(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Acyl-homoserine-lactones",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl-homoserine-lactones",
            "MetaCyc: Acyl-homoserine-lactones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6NO3R",
        "id": "cpd22307",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Acyl-homoserine-lactones",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.31",
        "pkb": "1:7:1.81;1:8:-7.59",
        "smiles": "*C(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acyl-homoserines",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl-homoserines",
            "MetaCyc: Acyl-homoserines"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO4R",
        "id": "cpd22308",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Acyl-homoserines",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.95;1:7:15.88;1:9:3.15",
        "pkb": "1:7:-2.40;1:8:1.79",
        "smiles": "*C(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Acyl-protein-thioesters",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Acyl-protein-thioesters"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25N3O9PR3S",
        "id": "cpd22309",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Acyl-protein-thioesters",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.58;1:17:15.35;1:18:14.81;1:22:12.68;1:24:1.87",
        "pkb": "1:16:7.42;1:21:-2.01;1:22:-3.81",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(*)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acylcholines",
        "abstract_compound": null,
        "aliases": [
            "Name: Acylcholines",
            "BrachyCyc: Acylcholines",
            "MetaCyc: Acylcholines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO2R",
        "id": "cpd22310",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Acylcholines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-5.27",
        "smiles": "*C(=O)OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
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        "aliases": [
            "Name: Adenine57-Adenine58-tRNAs",
            "MetaCyc: Adenine57-Adenine58-tRNAs"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N10O22P5R2",
        "id": "cpd22311",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Adenine57-Adenine58-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:33:2.61;1:37:0.88;1:40:3.40;1:42:2.98;1:44:1.21",
        "pkb": "1:23:4.98;1:24:4.02;1:25:-3.39",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenylated-ThiS-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenylated-ThiS-Proteins; Carboxyadenylated-CysO; Carboxyadenylated-TtuB; Carboxyadenylated-URM1",
            "EcoCyc: Adenylated-ThiS-Proteins",
            "MaizeCyc: Adenylated-ThiS-Proteins",
            "MetaCyc: Adenylated-ThiS-Proteins; Carboxyadenylated-CysO; Carboxyadenylated-TtuB; Carboxyadenylated-URM1"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19N7O9PR",
        "id": "cpd22312",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Adenylated-ThiS-Proteins",
        "notes": [
            "GC"
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        "pka": "1:16:13.98;1:17:12.51;1:19:0.80;1:27:11.53",
        "pkb": "1:12:3.94;1:13:-7.46;1:14:-1.06;1:16:-3.67;1:17:-3.85;1:31:7.36",
        "smiles": "*[NH2+]CC(=O)NCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Adenylyl-glutamine-synthases",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Adenylyl-glutamine-synthases",
            "MetaCyc: Adenylyl-glutamine-synthases"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22313",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Adenylyl-glutamine-synthases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Aerobacter-Polysaccharides",
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        "aliases": [
            "Name: Aerobacter-Polysaccharides",
            "MetaCyc: Aerobacter-Polysaccharides"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H41O21R2",
        "id": "cpd22314",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aerobacter-Polysaccharides",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.81;1:33:12.60;1:34:14.78;1:35:12.96;1:36:13.70;1:37:13.29;1:38:12.06;1:39:3.06",
        "pkb": "1:33:-3.66;1:34:-3.65;1:35:-3.66;1:36:-3.69;1:37:-3.73;1:38:-3.95",
        "smiles": "*C[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](CO*)[C@H]3O)[C@@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Agaroses",
        "abstract_compound": null,
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            "Name: Agaroses",
            "MetaCyc: Agaroses"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H36O19R2",
        "id": "cpd22315",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Agaroses",
        "notes": [
            "GC"
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        "pka": "1:25:15.01;1:26:14.44;1:27:13.57;1:28:13.14;1:30:12.78;1:31:12.47;1:32:11.75;1:33:12.16",
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        "source": "Primary Database"
    },
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        "abbreviation": "Aggrecan",
        "abstract_compound": null,
        "aliases": [
            "Name: Aggrecan",
            "MetaCyc: Aggrecan"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22316",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aggrecan",
        "notes": null,
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        "source": "Primary Database"
    },
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        "abbreviation": "Aggrecan-Cleavage-products",
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            "Name: Aggrecan-Cleavage-products",
            "MetaCyc: Aggrecan-Cleavage-products"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aggrecan-Cleavage-products",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alcohols",
        "abstract_compound": null,
        "aliases": [
            "Name: Alcohols",
            "AraCyc: Alcohols",
            "BrachyCyc: Alcohols",
            "ChlamyCyc: Alcohols",
            "CornCyc: Alcohols",
            "MetaCyc: Alcohols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd22318",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alcohols",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
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    {
        "abbreviation": "Aldehydes",
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        "aliases": [
            "Name: Aldehydes",
            "AraCyc: Aldehydes",
            "BrachyCyc: Aldehydes",
            "ChlamyCyc: Aldehydes",
            "CornCyc: Aldehydes",
            "MetaCyc: Aldehydes"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHOR",
        "id": "cpd22319",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aldehydes",
        "notes": [
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        "pka": "",
        "pkb": "1:2:-7.34",
        "smiles": "*C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldehydes-Or-Ketones",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldehydes-Or-Ketones",
            "BrachyCyc: Aldehydes-Or-Ketones",
            "ChlamyCyc: Aldehydes-Or-Ketones",
            "MaizeCyc: Aldehydes-Or-Ketones",
            "MetaCyc: Aldehydes-Or-Ketones",
            "SorghumCyc: Aldehydes-Or-Ketones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aldehydes-Or-Ketones",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alditols",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: Alditols",
            "ChlamyCyc: Alditols",
            "MaizeCyc: Alditols",
            "MetaCyc: Alditols",
            "PoplarCyc: Alditols"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5O2R",
        "id": "cpd22321",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alditols",
        "notes": [
            "GC"
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        "pka": "1:1:14.58;1:2:16.77",
        "pkb": "1:1:-2.97;1:2:-2.37",
        "smiles": "*C(O)CO",
        "source": "Primary Database"
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    {
        "abbreviation": "Aldonic-Acids",
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        "aliases": [
            "Name: Aldonic-Acids",
            "EcoCyc: Aldonic-Acids",
            "MetaCyc: Aldonic-Acids"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd22322",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aldonic-Acids",
        "notes": [
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        "pka": "1:3:15.68;1:5:3.68",
        "pkb": "1:3:-3.11",
        "smiles": "*C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldoses",
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        "aliases": [
            "Name: Aldoses",
            "AraCyc: Aldoses",
            "BrachyCyc: Aldoses",
            "CornCyc: Aldoses",
            "EcoCyc: Aldoses",
            "MetaCyc: Aldoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O2R",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aldoses",
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        "pka": "1:4:15.17",
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        "smiles": "*C(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-Aldoximes",
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        "aliases": [
            "Name: Aliphatic-Aldoximes",
            "MetaCyc: Aliphatic-Aldoximes"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NOR",
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        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "Aliphatic-Aldoximes",
        "notes": [
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        "pkb": "1:2:4.07",
        "smiles": "*/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-Alpha-Omega-Diamines",
        "abstract_compound": null,
        "aliases": [
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            "EcoCyc: Aliphatic-Alpha-Omega-Diamines",
            "MetaCyc: Aliphatic-Alpha-Omega-Diamines"
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        "charge": 0,
        "comprised_of": null,
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        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-Alpha-Omega-Diamines",
        "notes": null,
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-Amides",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Aliphatic-Amides",
            "BrachyCyc: Aliphatic-Amides",
            "ChlamyCyc: Aliphatic-Amides",
            "MaizeCyc: Aliphatic-Amides",
            "MetaCyc: Aliphatic-Amides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNOR2",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-Amides",
        "notes": [
            "GC"
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        "pka": "1:2:16.09",
        "pkb": "1:3:0.13",
        "smiles": "*NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-Amines",
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        "aliases": [
            "Name: Aliphatic-Amines",
            "AraCyc: Aliphatic-Amines",
            "BrachyCyc: Aliphatic-Amines",
            "ChlamyCyc: Aliphatic-Amines",
            "CornCyc: Aliphatic-Amines",
            "MetaCyc: Aliphatic-Amines"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH5NR",
        "id": "cpd22327",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-Amines",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "1:2:11.42",
        "smiles": "*C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-N-Acetyl-Diamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic-N-Acetyl-Diamines",
            "EcoCyc: Aliphatic-N-Acetyl-Diamines",
            "MetaCyc: Aliphatic-N-Acetyl-Diamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22328",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-N-Acetyl-Diamines",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-Nitriles",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic-Nitriles",
            "MetaCyc: Aliphatic-Nitriles"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CNR",
        "id": "cpd22329",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-Nitriles",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-Omega-Amino-Aldehydes",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic-Omega-Amino-Aldehydes",
            "EcoCyc: Aliphatic-Omega-Amino-Aldehydes",
            "MetaCyc: Aliphatic-Omega-Amino-Aldehydes"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22330",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-Omega-Amino-Aldehydes",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-S-hydroxynitriles",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic-S-hydroxynitriles",
            "MetaCyc: Aliphatic-S-hydroxynitriles"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2NOR",
        "id": "cpd22331",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-S-hydroxynitriles",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.38",
        "pkb": "1:4:-3.07",
        "smiles": "*[C@H](O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-aldehydes-or-ketones",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic-aldehydes-or-ketones",
            "MetaCyc: Aliphatic-aldehydes-or-ketones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22332",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-aldehydes-or-ketones",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alk-2-enals",
        "abstract_compound": null,
        "aliases": [
            "Name: Alk-2-enals; Unsaturated-aldehydes",
            "MetaCyc: Alk-2-enals; Unsaturated-aldehydes",
            "PoplarCyc: Alk-2-enals",
            "SoyCyc: Alk-2-enals"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3OR",
        "id": "cpd22333",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alk-2-enals",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-4.10",
        "smiles": "*/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkanes",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkanes",
            "AraCyc: Alkanes",
            "BrachyCyc: Alkanes",
            "CornCyc: Alkanes",
            "MaizeCyc: Alkanes",
            "MetaCyc: Alkanes"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3R",
        "id": "cpd22334",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkanes",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkanesulfonates",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkanesulfonates",
            "EcoCyc: Alkanesulfonates",
            "MetaCyc: Alkanesulfonates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2O3RS",
        "id": "cpd22335",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkanesulfonates",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-0.96",
        "pkb": "",
        "smiles": "*CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkenyl-Thiohydroximate-O-Sulfates",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkenyl-Thiohydroximate-O-Sulfates",
            "AraCyc: Alkenyl-Thiohydroximate-O-Sulfates",
            "CornCyc: Alkenyl-Thiohydroximate-O-Sulfates",
            "MetaCyc: Alkenyl-Thiohydroximate-O-Sulfates",
            "PlantCyc: Alkenyl-Thiohydroximate-O-Sulfates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3NO4RS2",
        "id": "cpd22336",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkenyl-Thiohydroximate-O-Sulfates",
        "notes": [
            "GC"
        ],
        "pka": "1:5:-3.70;1:9:5.78",
        "pkb": "1:4:2.38",
        "smiles": "C=C*/C([S-])=N\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl-Hydro-Peroxides",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl-Hydro-Peroxides",
            "AraCyc: Alkyl-Hydro-Peroxides",
            "BrachyCyc: Alkyl-Hydro-Peroxides",
            "ChlamyCyc: Alkyl-Hydro-Peroxides",
            "CornCyc: Alkyl-Hydro-Peroxides",
            "MetaCyc: Alkyl-Hydro-Peroxides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO2R",
        "id": "cpd22337",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkyl-Hydro-Peroxides",
        "notes": [
            "GC"
        ],
        "pka": "1:1:12.19",
        "pkb": "1:1:-4.03;1:2:-4.94",
        "smiles": "*OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl-Sulfenates",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl-Sulfenates",
            "AraCyc: Alkyl-Sulfenates",
            "BrachyCyc: Alkyl-Sulfenates",
            "CornCyc: Alkyl-Sulfenates",
            "MetaCyc: Alkyl-Sulfenates",
            "PoplarCyc: Alkyl-Sulfenates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3ORS",
        "id": "cpd22338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkyl-Sulfenates",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.77",
        "pkb": "1:2:-3.34",
        "smiles": "*CSO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl-Thiols",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl-Thiols",
            "MetaCyc: Alkyl-Thiols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd22339",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkyl-Thiols",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl-acetyl-glycero-phosphocholines",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl-acetyl-glycero-phosphocholines",
            "AraCyc: Alkyl-acetyl-glycero-phosphocholines",
            "BrachyCyc: Alkyl-acetyl-glycero-phosphocholines",
            "ChlamyCyc: Alkyl-acetyl-glycero-phosphocholines",
            "CornCyc: Alkyl-acetyl-glycero-phosphocholines",
            "MetaCyc: Alkyl-acetyl-glycero-phosphocholines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H21NO7PR",
        "id": "cpd22340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkyl-acetyl-glycero-phosphocholines",
        "notes": [
            "GC"
        ],
        "pka": "1:15:1.86",
        "pkb": "1:12:-4.24;1:13:-7.02",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl-acyl-gly-P-EtOH-amines",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl-acyl-gly-P-EtOH-amines",
            "MetaCyc: Alkyl-acyl-gly-P-EtOH-amines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO7PR2",
        "id": "cpd22341",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkyl-acyl-gly-P-EtOH-amines",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.87",
        "pkb": "1:7:10.00;1:8:-4.20;1:9:-5.31",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkyl-enyl-acyl-gly-P-EtOH-amines",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkyl-enyl-acyl-gly-P-EtOH-amines",
            "MetaCyc: Alkyl-enyl-acyl-gly-P-EtOH-amines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO7PR2",
        "id": "cpd22342",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkyl-enyl-acyl-gly-P-EtOH-amines",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.87",
        "pkb": "1:9:10.00;1:10:-5.38;1:13:-4.60",
        "smiles": "*/C=C/OC[C@H](COP(=O)([O-])OCC[NH3+])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylamines",
            "MaizeCyc: Alkylamines",
            "MetaCyc: Alkylamines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH5NR",
        "id": "cpd22343",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkylamines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:11.42",
        "smiles": "*C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylated-Bases",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylated-Bases",
            "AraCyc: Alkylated-Bases",
            "CornCyc: Alkylated-Bases",
            "EcoCyc: Alkylated-Bases",
            "MetaCyc: Alkylated-Bases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22344",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkylated-Bases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alkylated-DNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Alkylated-DNAs",
            "AraCyc: Alkylated-DNAs",
            "CornCyc: Alkylated-DNAs",
            "EcoCyc: Alkylated-DNAs",
            "MetaCyc: Alkylated-DNAs",
            "PoplarCyc: Alkylated-DNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O14P3R4",
        "id": "cpd22345",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Alkylated-DNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:11:3.04;1:16:2.48;1:17:1.75",
        "pkb": "1:19:-3.83;1:20:-4.43",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](*)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "All-Amines",
        "abstract_compound": null,
        "aliases": [
            "Name: All-Amines",
            "AraCyc: All-Amines",
            "CornCyc: All-Amines",
            "MaizeCyc: All-Amines",
            "MetaCyc: All-Amines",
            "PoplarCyc: All-Amines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "NR4",
        "id": "cpd22346",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "All-Amines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[N+](*)(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "All-Folates",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: All-Folates",
            "CornCyc: All-Folates",
            "MaizeCyc: All-Folates",
            "MetaCyc: All-Folates",
            "PlantCyc: All-Folates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22347",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "All-Folates",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "All-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: All-tRNAs",
            "EcoCyc: All-tRNAs",
            "MetaCyc: All-tRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22348",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "All-tRNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "All-trans-3-hydroxyretinal-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: All-trans-3-hydroxyretinal-RBPs",
            "MetaCyc: All-trans-3-hydroxyretinal-RBPs"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O2R",
        "id": "cpd22349",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "All-trans-3-hydroxyretinal-RBPs",
        "notes": [
            "GC"
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        "pka": "1:22:18.91",
        "pkb": "1:21:-4.77;1:22:-1.09",
        "smiles": "*~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "All-trans-3-hydroxyretinol-RBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: All-trans-3-hydroxyretinol-RBPs",
            "MetaCyc: All-trans-3-hydroxyretinol-RBPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O2R",
        "id": "cpd22350",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "All-trans-3-hydroxyretinol-RBPs",
        "notes": [
            "GC"
        ],
        "pka": "1:22:18.91",
        "pkb": "1:21:-4.24;1:22:-1.09",
        "smiles": "*~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "All-trans-Retinyl-Esters",
        "abstract_compound": null,
        "aliases": [
            "Name: All-trans-Retinyl-Esters",
            "AraCyc: All-trans-Retinyl-Esters",
            "CornCyc: All-trans-Retinyl-Esters",
            "MetaCyc: All-trans-Retinyl-Esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29O2R",
        "id": "cpd22351",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
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        "smiles": "*C([NH3+])C(=O)[O-]",
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            "PlantCyc: Alpha-D-Glucans",
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        "abbreviation": "Alpha-D-Glucuronides",
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            "MetaCyc: Alpha-D-Glucuronides"
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        "charge": -1,
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        "source": "Primary Database"
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        "name": "Alpha-D-Mannosides",
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            "ChlamyCyc: Alpha-D-aldose-1-phosphates",
            "CornCyc: Alpha-D-aldose-1-phosphates",
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        "smiles": "O=P([O-])([O-])O[C@H]1O[C@H](CO)C(O)C(O)C1O",
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        "name": "Alpha-Hexose-1-Phosphates",
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        "smiles": "O=P([O-])([O-])O[C@H]1OC(CO)C(O)C(O)C1O",
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        "abbreviation": "Alpha-L-Rhamnosides",
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        "name": "Alpha-L-Rhamnosides",
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        "source": "Primary Database"
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        "abbreviation": "Alpha-hydroxyphytoceramides",
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            "ChlamyCyc: Alpha-hydroxyphytoceramides",
            "MetaCyc: Alpha-hydroxyphytoceramides"
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        "charge": 0,
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        "abbreviation": "Alpha-linolenoyl-groups",
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        "aliases": [
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            "AraCyc: Alpha-linolenoyl-groups",
            "CornCyc: Alpha-linolenoyl-groups",
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            "SoyCyc: Alpha-linolenoyl-groups"
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        "charge": 0,
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        "name": "Alpha-linolenoyl-groups",
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        "abbreviation": "Alpha-omega-dicarboxylates",
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        "name": "Alpha-omega-dicarboxylates",
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        "smiles": "O=C([O-])*C(=O)[O-]",
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        "abbreviation": "Alpha-selinene",
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        "abbreviation": "Alpha-tubulins",
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            "ChlamyCyc: Alpha-tubulins",
            "MaizeCyc: Alpha-tubulins",
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            "RiceCyc: Alpha-tubulins"
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        "pkb": "1:1:7.15",
        "smiles": "[*H][NH3+]",
        "source": "Primary Database"
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        "abbreviation": "Amino-Acids-20",
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        "abbreviation": "Amino-Hydroxybenzoyl-Acps",
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        "abbreviation": "AminoAcyl-tRNAs",
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        "abbreviation": "Angiotensinogens",
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        "source": "Primary Database"
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        "aliases": [
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            "AraCyc: Anthocyanidin-3-O-beta-D-glucosides",
            "BrachyCyc: Anthocyanidin-3-O-beta-D-glucosides",
            "CornCyc: Anthocyanidin-3-O-beta-D-glucosides",
            "MetaCyc: Anthocyanidin-3-O-beta-D-glucosides"
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        "linked_compound": null,
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        "name": "Anthocyanidin-3-O-beta-D-glucosides",
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        "pka": "1:22:15.03;1:23:13.20;1:24:14.42;1:25:12.20",
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        "aliases": [
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            "AraCyc: Anthocyanidin-malonyl-beta-D-glucosides",
            "BrachyCyc: Anthocyanidin-malonyl-beta-D-glucosides",
            "CornCyc: Anthocyanidin-malonyl-beta-D-glucosides",
            "MetaCyc: Anthocyanidin-malonyl-beta-D-glucosides"
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        "name": "Anthocyanidin-malonyl-beta-D-glucosides",
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        "pka": "1:25:3.29;1:28:13.21;1:29:14.74;1:30:12.20",
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        "source": "Primary Database"
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        "abbreviation": "Anthocyanidins",
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        "aliases": [
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            "BrachyCyc: Anthocyanidins",
            "CornCyc: Anthocyanidins",
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        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "Anthocyanidins",
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        "pka": "",
        "pkb": "",
        "smiles": "*c1cc2c(*)c(*)c(*)cc2[o+]c1-c1c(*)c(*)c(*)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanin-3-O-beta-D-glucosides",
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        "aliases": [
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            "PoplarCyc: Anthocyanin-3-O-beta-D-glucosides",
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        "formula": "C21H21O7",
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        "name": "Anthocyanin-3-O-beta-D-glucosides",
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        "smiles": "OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanins",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Anthocyanins",
            "PoplarCyc: Anthocyanins",
            "SoyCyc: Anthocyanins"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": "C15H11O",
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        "name": "Anthocyanins",
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        "smiles": "c1ccc(-c2ccc3ccccc3[o+]2)cc1",
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            "EcoCyc: Apo-Aryl-Carrier-Proteins",
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        "charge": 1,
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        "formula": "C3H6NO2R2",
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        "name": "Apo-Aryl-Carrier-Proteins",
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        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
        "source": "Primary Database"
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        "aliases": [
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            "MetaCyc: Apo-AsbD-Proteins"
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        "charge": 1,
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        "deltag": 10000000.0,
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        "name": "Apo-AsbD-Proteins",
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        "pkb": "1:4:6.94;1:5:-7.62;1:8:-2.78",
        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
        "source": "Primary Database"
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        "abbreviation": "Apo-GcvH",
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        "aliases": [
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        "name": "Apo-GcvH",
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        "source": "Primary Database"
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        "abbreviation": "Apo-Propionyl-CoA-CO2-ligases",
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            "ChlamyCyc: Apo-Propionyl-CoA-CO2-ligases",
            "CornCyc: Apo-Propionyl-CoA-CO2-ligases",
            "MetaCyc: Apo-Propionyl-CoA-CO2-ligases"
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        "deltag": 10000000.0,
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        "name": "Apo-Propionyl-CoA-CO2-ligases",
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        "pka": "1:9:13.74;1:10:17.04",
        "pkb": "1:8:10.21;1:11:1.85;1:12:-6.58",
        "smiles": "*NC(=O)[C@H](CCCC[NH3+])NC(*)=O",
        "source": "Primary Database"
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        "smiles": "*N[C@@H](CCCC[NH3+])C(=O)O*",
        "source": "Primary Database"
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            "ChlamyCyc: Apocytochromes-c",
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        "linked_compound": null,
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        "name": "Apocytochromes-c",
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        "pka": "",
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        "source": "Primary Database"
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    {
        "abbreviation": "Aporhodopsins",
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        "pkb": "1:1:10.21;1:8:-6.65;1:10:4.92",
        "smiles": "*N[C@@H](CCCC[NH3+])C(=O)O*",
        "source": "Primary Database"
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        "abbreviation": "App-his-tRNAs",
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        "source": "Primary Database"
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    {
        "abbreviation": "Arabinogalactan",
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        "aliases": [
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        "name": "Arabinogalactan",
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        "source": "Primary Database"
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    {
        "abbreviation": "Arabinoxylan",
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            "CornCyc: Arabinoxylan",
            "MetaCyc: Arabinoxylan",
            "PlantCyc: Arabinoxylan",
            "PoplarCyc: Arabinoxylan"
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        "name": "Arabinoxylan",
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        "name": "Arachidoyl-ACPs",
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        "abbreviation": "Aralkylamines",
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        "name": "Aralkylamines",
        "notes": [
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        "pkb": "1:2:11.42",
        "smiles": "*C[NH3+]",
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        "name": "Archaeal-Flagellins",
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        "name": "Archaeal-Preflagellins",
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        "abbreviation": "Aromatic-Acid",
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            "AraCyc: Aromatic-Acid",
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        "charge": -1,
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        "name": "Aromatic-Acid",
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        "smiles": "*C(=O)[O-]",
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        "abbreviation": "Aromatic-Amino-Acids",
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            "BrachyCyc: Aromatic-Amino-Acids",
            "ChlamyCyc: Aromatic-Amino-Acids",
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        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
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        "mass": 10000000.0,
        "name": "Aromatic-Amino-Acids",
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        "pka": "1:5:2.35",
        "pkb": "1:3:10.78",
        "smiles": "*C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Aromatic-Oxoacids",
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        "aliases": [
            "Name: Aromatic-Oxoacids",
            "AraCyc: Aromatic-Oxoacids",
            "BrachyCyc: Aromatic-Oxoacids",
            "ChlamyCyc: Aromatic-Oxoacids",
            "MaizeCyc: Aromatic-Oxoacids",
            "MetaCyc: Aromatic-Oxoacids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2O3R",
        "id": "cpd22394",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aromatic-Oxoacids",
        "notes": [
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        "pka": "1:5:3.20",
        "pkb": "1:3:-5.98",
        "smiles": "*C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic-Primary-Alcohols",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic-Primary-Alcohols",
            "MetaCyc: Aromatic-Primary-Alcohols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3OR",
        "id": "cpd22395",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aromatic-Primary-Alcohols",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.77",
        "pkb": "1:2:-1.59",
        "smiles": "*CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aromatic-S-hydroxynitriles",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic-S-hydroxynitriles",
            "MetaCyc: Aromatic-S-hydroxynitriles"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2NOR",
        "id": "cpd22396",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aromatic-S-hydroxynitriles",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.38",
        "pkb": "1:4:-3.07",
        "smiles": "*[C@H](O)C#N",
        "source": "Primary Database"
    },
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        "abbreviation": "Aromatic-amino-acid-esters",
        "abstract_compound": null,
        "aliases": [
            "Name: Aromatic-amino-acid-esters",
            "MetaCyc: Aromatic-amino-acid-esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22397",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aromatic-amino-acid-esters",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Aryl-Alcohol",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Aryl-Alcohol",
            "BrachyCyc: Aryl-Alcohol",
            "ChlamyCyc: Aryl-Alcohol",
            "EcoCyc: Aryl-Alcohol",
            "MetaCyc: Aryl-Alcohol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd22398",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aryl-Alcohol",
        "notes": [
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        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl-Aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl-Aldehyde",
            "AraCyc: Aryl-Aldehyde",
            "BrachyCyc: Aryl-Aldehyde",
            "ChlamyCyc: Aryl-Aldehyde",
            "CornCyc: Aryl-Aldehyde",
            "MetaCyc: Aryl-Aldehyde"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHOR",
        "id": "cpd22399",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aryl-Aldehyde",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-7.34",
        "smiles": "*C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl-Amines",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl-Amines",
            "MetaCyc: Aryl-Amines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2NR5",
        "id": "cpd22400",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aryl-Amines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:5.00",
        "smiles": "*c1c(*)c(*)c(N)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl-Dialkyl-Phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl-Dialkyl-Phosphate",
            "MetaCyc: Aryl-Dialkyl-Phosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6O4PR7",
        "id": "cpd22401",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aryl-Dialkyl-Phosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-8.57",
        "smiles": "*OP(=O)(O*)Oc1c(*)c(*)c(*)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl-Sulfate",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: Aryl-Sulfate",
            "ChlamyCyc: Aryl-Sulfate",
            "EcoCyc: Aryl-Sulfate",
            "MetaCyc: Aryl-Sulfate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4RS",
        "id": "cpd22402",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aryl-Sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-1.75",
        "pkb": "",
        "smiles": "*OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl-beta-D-Glucosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl-beta-D-Glucosides",
            "AraCyc: Aryl-beta-D-Glucosides",
            "BrachyCyc: Aryl-beta-D-Glucosides",
            "MetaCyc: Aryl-beta-D-Glucosides",
            "SoyCyc: Aryl-beta-D-Glucosides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11O6R5",
        "id": "cpd22403",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aryl-beta-D-Glucosides",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.03;1:14:13.20;1:15:14.42;1:16:12.20",
        "pkb": "1:13:-2.98;1:14:-3.65;1:15:-3.68;1:16:-3.95;1:17:-5.32;1:18:-4.29",
        "smiles": "*c1c(*)c(*)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aryl-sulfates",
        "abstract_compound": null,
        "aliases": [
            "Name: Aryl-sulfates",
            "MetaCyc: Aryl-sulfates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6O4R5S",
        "id": "cpd22404",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aryl-sulfates",
        "notes": [
            "GC"
        ],
        "pka": "1:7:-0.97",
        "pkb": "",
        "smiles": "*c1c(*)c(*)c(OS(=O)(=O)[O-])c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arylalkylamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Arylalkylamines",
            "MetaCyc: Arylalkylamines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd22405",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Arylalkylamines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "B-D-Gal-14-B-D-NAcGln-Glglycopeptides",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: B-D-Gal-14-B-D-NAcGln-Glglycopeptides",
            "ChlamyCyc: B-D-Gal-14-B-D-NAcGln-Glglycopeptides",
            "MaizeCyc: B-D-Gal-14-B-D-NAcGln-Glglycopeptides",
            "MetaCyc: B-D-Gal-14-B-D-NAcGln-Glglycopeptides",
            "SoyCyc: B-D-Gal-14-B-D-NAcGln-Glglycopeptides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H47N2O21R",
        "id": "cpd22406",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "B-D-Gal-14-B-D-NAcGln-Glglycopeptides",
        "notes": [
            "GC"
        ],
        "pka": "1:29:11.78;1:30:11.34;1:36:14.46;1:37:15.04;1:40:13.02;1:41:13.51;1:42:12.16;1:43:12.54",
        "pkb": "1:36:-3.65;1:37:-3.65;1:40:-3.68;1:41:-3.68;1:42:-3.95;1:43:-3.95",
        "smiles": "*O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-dgal-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: b-dgal-HEX-1:5; b-xgal-HEX-1:5; beta-D-Galp; beta-Gal",
            "AraCyc: B-DGAL-HEX-1:5",
            "CornCyc: B-DGAL-HEX-1:5",
            "MaizeCyc: B-DGAL-HEX-1:5",
            "MetaCyc: B-DGAL-HEX-1:5; B-XGAL-HEX-1:5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22407",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-dgal-HEX-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-dglc-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: b-dglc-HEX-1:5; beta-D-Glcp; beta-Glc",
            "AraCyc: B-DGLC-HEX-1:5",
            "CornCyc: B-DGLC-HEX-1:5",
            "MetaCyc: B-DGLC-HEX-1:5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22408",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-dglc-HEX-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-dman-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: Manp; b-dman-HEX-1:5; beta-D-Manp; beta-Man",
            "AraCyc: B-DMAN-HEX-1:5",
            "CornCyc: B-DMAN-HEX-1:5",
            "MaizeCyc: B-DMAN-HEX-1:5",
            "MetaCyc: B-DMAN-HEX-1:5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22409",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-dman-HEX-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-dxyl-PEN-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: b-dxyl-PEN-1:5; b-xxyl-PEN-1:5; beta-D-Xylp; beta-Xyl",
            "MetaCyc: B-DXYL-PEN-1:5; B-XXYL-PEN-1:5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22410",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-dxyl-PEN-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-lgal-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: 6:d; b-lgal-HEX-1:5; beta-Fuc; beta-L-Fucp; beta-L-Galp",
            "MetaCyc: B-LGAL-HEX-1:5; B-LGAL-HEX-1:5_6:D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22411",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-lgal-HEX-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-4-amino-5-hydroxymethylpyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-4-amino-5-hydroxymethylpyrimidine; 4-amino-2-methoxy-5-pyrimidinemethanol; 4-amino-5-hydroxymethyl-2-methoxypyrimidine; 5-pyrimidinemethanol, 4-amino-2-methoxy-; bacimethrin; bacimethrine",
            "EcoCyc: BACIMETHRIN",
            "MetaCyc: BACIMETHRIN",
            "PlantCyc: BACIMETHRIN"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 51.36,
        "deltagerr": 1.22,
        "formula": "C6H9N3O2",
        "id": "cpd22412",
        "inchikey": "ZPNHGSNYBLXGOL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "2-methoxy-4-amino-5-hydroxymethylpyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.63;1:10:14.37",
        "pkb": "1:8:5.48;1:9:-2.61;1:10:-3.07",
        "smiles": "COc1ncc(CO)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "barbital",
        "abstract_compound": null,
        "aliases": [
            "Name: barbital; barbitone; diemal; diethylmalonylurea; ethylbarbital; medinal; veronal",
            "MetaCyc: BARBITAL"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 15.99,
        "deltagerr": 1.2,
        "formula": "C8H12N2O3",
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        "inchikey": "FTOAOBMCPZCFFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "barbital",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:9:7.48;1:10:11.15",
        "pkb": "",
        "smiles": "CCC1(CC)C(=O)NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BAS 978",
        "abstract_compound": null,
        "aliases": [
            "Name: BAS 978",
            "MetaCyc: BAS-978",
            "PlantCyc: BAS-978",
            "SoyCyc: BAS-978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22414",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BAS 978",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCAA-dehydrogenase-2MB-DH-lipoyl",
        "abstract_compound": null,
        "aliases": [
            "Name: BCAA-dehydrogenase-2MB-DH-lipoyl",
            "AraCyc: BCAA-dehydrogenase-2MB-DH-lipoyl",
            "BrachyCyc: BCAA-dehydrogenase-2MB-DH-lipoyl",
            "ChlamyCyc: BCAA-dehydrogenase-2MB-DH-lipoyl",
            "CornCyc: BCAA-dehydrogenase-2MB-DH-lipoyl",
            "MetaCyc: BCAA-dehydrogenase-2MB-DH-lipoyl"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N2O3R2S2",
        "id": "cpd22415",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCAA-dehydrogenase-2MB-DH-lipoyl",
        "notes": [
            "GC"
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        "pka": "1:3:18.91;1:22:15.31;1:26:10.06",
        "pkb": "1:21:6.85;1:23:-7.50;1:24:-1.08;1:25:-6.07",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCCC(S)CCSC(=O)C(C)CC)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCAA-dehydrogenase-2MP-DH-lipoyl",
        "abstract_compound": null,
        "aliases": [
            "Name: BCAA-dehydrogenase-2MP-DH-lipoyl",
            "AraCyc: BCAA-dehydrogenase-2MP-DH-lipoyl",
            "BrachyCyc: BCAA-dehydrogenase-2MP-DH-lipoyl",
            "ChlamyCyc: BCAA-dehydrogenase-2MP-DH-lipoyl",
            "CornCyc: BCAA-dehydrogenase-2MP-DH-lipoyl",
            "MetaCyc: BCAA-dehydrogenase-2MP-DH-lipoyl"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H35N2O3R2S2",
        "id": "cpd22416",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCAA-dehydrogenase-2MP-DH-lipoyl",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.91;1:21:15.31;1:25:10.06",
        "pkb": "1:20:6.85;1:22:-7.50;1:23:-1.08;1:24:-6.07",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCCC(S)CCSC(=O)C(C)C)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCAA-dehydrogenase-3MB-DH-lipoyl",
        "abstract_compound": null,
        "aliases": [
            "Name: BCAA-dehydrogenase-3MB-DH-lipoyl",
            "AraCyc: BCAA-dehydrogenase-3MB-DH-lipoyl",
            "BrachyCyc: BCAA-dehydrogenase-3MB-DH-lipoyl",
            "ChlamyCyc: BCAA-dehydrogenase-3MB-DH-lipoyl",
            "CornCyc: BCAA-dehydrogenase-3MB-DH-lipoyl",
            "MetaCyc: BCAA-dehydrogenase-3MB-DH-lipoyl"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N2O3R2S2",
        "id": "cpd22417",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCAA-dehydrogenase-3MB-DH-lipoyl",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.91;1:22:15.31;1:26:10.06",
        "pkb": "1:21:6.85;1:23:-7.50;1:24:-1.08;1:25:-6.04",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCC[C@@H](S)CCSC(=O)CC(C)C)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCAA-dehydrogenase-DH-lipoyl",
        "abstract_compound": null,
        "aliases": [
            "Name: BCAA-dehydrogenase-DH-lipoyl",
            "AraCyc: BCAA-dehydrogenase-DH-lipoyl",
            "BrachyCyc: BCAA-dehydrogenase-DH-lipoyl",
            "ChlamyCyc: BCAA-dehydrogenase-DH-lipoyl",
            "CornCyc: BCAA-dehydrogenase-DH-lipoyl",
            "MetaCyc: BCAA-dehydrogenase-DH-lipoyl"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29N2O2R2S2",
        "id": "cpd22418",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCAA-dehydrogenase-DH-lipoyl",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.91;1:17:15.48;1:20:10.45;1:21:9.82",
        "pkb": "1:16:6.85;1:18:-7.49;1:19:-1.08",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCCC(S)CCS)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCAA-dehydrogenase-lipoyl",
        "abstract_compound": null,
        "aliases": [
            "Name: BCAA-dehydrogenase-lipoyl",
            "AraCyc: BCAA-dehydrogenase-lipoyl",
            "BrachyCyc: BCAA-dehydrogenase-lipoyl",
            "ChlamyCyc: BCAA-dehydrogenase-lipoyl",
            "CornCyc: BCAA-dehydrogenase-lipoyl",
            "MetaCyc: BCAA-dehydrogenase-lipoyl"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27N2O2R2S2",
        "id": "cpd22419",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCAA-dehydrogenase-lipoyl",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.91;1:17:15.26",
        "pkb": "1:16:6.85;1:18:-7.49;1:19:-1.08",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCCP-biotin-monomers",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: BCCP-biotin-monomers",
            "BrachyCyc: BCCP-biotin-monomers",
            "ChlamyCyc: BCCP-biotin-monomers",
            "CornCyc: BCCP-biotin-monomers",
            "MetaCyc: BCCP-biotin-monomers"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22420",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCCP-biotin-monomers",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCCP-dimers",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: BCCP-dimers",
            "BrachyCyc: BCCP-dimers",
            "ChlamyCyc: BCCP-dimers",
            "CornCyc: BCCP-dimers",
            "MetaCyc: BCCP-dimers"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22421",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCCP-dimers",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BCCP-monomers",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylcrotonoyl-CoA-carboxylase-lysine; BCCP-L-lysine; Calmodulin-N6-methyl-L-lysine-22; Cullin-L-Lysine; DNA-Ligase-L-lysine; Deoxyhypusine-Synthase-Lysine; EF-P-L-lysine; Fructose-BisPO4-Aldolase-Lysine; Glycoprotein-L-Lysine; Lipoyl-Protein-L-Lysine; RNA-Ligase-L-lysine",
            "AraCyc: BCCP-monomers",
            "BrachyCyc: BCCP-monomers",
            "ChlamyCyc: BCCP-monomers",
            "CornCyc: BCCP-monomers",
            "MetaCyc: 3-methylcrotonoyl-CoA-carboxylase-lysine; BCCP-L-lysine; BCCP-monomers; Calmodulin-N6-methyl-L-lysine-22; Cullin-L-Lysine; DNA-Ligase-L-lysine; Deoxyhypusine-Synthase-Lysine; EF-P-L-lysine; Fructose-BisPO4-Aldolase-Lysine; Glycoprotein-L-Lysine; Histone-L-lysine; Lipoyl-Protein-L-Lysine; RNA-Ligase-L-lysine; Rubisco-lysine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N2OR2",
        "id": "cpd22422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BCCP-monomers",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:10.17;1:8:7.63;1:9:-7.60",
        "smiles": "*[NH2+][C@@H](CCCC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BS",
        "abstract_compound": null,
        "aliases": [
            "Name: BS; benzenesulfonate; benzenesulfonic acid",
            "MetaCyc: BENZENESULFONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.15,
        "deltagerr": 1.07,
        "formula": "C6H5O3S",
        "id": "cpd22423",
        "inchikey": "SRSXLGNVWSONIS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "BS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:-2.36",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-alanine-methyl-ester",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-alanine-methyl-ester",
            "MetaCyc: BETA-ALANINE-METHYL-ESTER"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 15.75,
        "deltagerr": 0.54,
        "formula": "C4H10NO2",
        "id": "cpd22424",
        "inchikey": "UZCXPYDBYUEZCV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "beta-alanine-methyl-ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:9.29;1:6:-7.40",
        "smiles": "COC(=O)CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R",
        "id": "cpd22425",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.64;1:16:15.19;1:17:14.72;1:19:13.42;1:20:12.91;1:21:14.26;1:22:12.28",
        "pkb": "1:16:-2.98;1:17:-2.98;1:18:-1.57;1:19:-3.65;1:20:-3.64;1:21:-3.68;1:22:-3.95",
        "smiles": "*O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-glucose-1,6-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: GLUCOSE-16-DIPHOSPHATE; beta-glucose-1,6-diphosphate",
            "MetaCyc: BETA-GLUCOSE-16-DIPHOSPHATE; GLUCOSE-16-DIPHOSPHATE",
            "SoyCyc: BETA-GLUCOSE-16-DIPHOSPHATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -524.32,
        "deltagerr": 0.47,
        "formula": "C6H10O12P2",
        "id": "cpd22426",
        "inchikey": "RWHOZGRAXYWRNX-GASJEMHNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "beta-glucose-1,6-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.22;1:8:14.74;1:9:12.22;1:11:1.49;1:12:6.54;1:14:0.89;1:15:5.93",
        "pkb": "1:7:-3.65;1:8:-3.68;1:9:-3.96;1:17:-4.40",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-beta-hydroxyandrost-5-en-17-one 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-beta-hydroxyandrost-5-en-17-one 3-sulfate",
            "MetaCyc: BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.94,
        "deltagerr": 6.9,
        "formula": "C19H27O5S",
        "id": "cpd22427",
        "inchikey": "CZWCKYRVOZZJNM-USOAJAOKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "3-beta-hydroxyandrost-5-en-17-one 3-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:-1.36",
        "pkb": "1:20:-7.48",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-kojibiose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-alpha-D-glucosyl-beta-D-glucose; alpha-D-glucopyranosyl-( 1->2)-beta-D-glucopyranose; beta-kojibiose",
            "MetaCyc: BETA-KOJIBIOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd22428",
        "inchikey": "HIWPGCMGAMJNRG-LIZSDCNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "beta-kojibiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.79;1:14:15.24;1:15:12.75;1:16:13.28;1:17:14.41;1:18:13.97;1:19:12.16;1:20:11.27",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.65;1:16:-3.65;1:17:-3.68;1:18:-3.69;1:19:-3.95;1:20:-4.40",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-arabinopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-arabinopyranose",
            "BrachyCyc: BETA-L-ARABINOSE",
            "MetaCyc: BETA-L-ARABINOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd22429",
        "inchikey": "SRBFZHDQGSBBOR-KLVWXMOXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-L-arabinopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.76;1:7:14.97;1:8:12.79;1:9:11.31",
        "pkb": "1:6:-3.53;1:7:-3.67;1:8:-3.94;1:9:-4.39;1:10:-4.35",
        "smiles": "O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sodium borohydride",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium borohydride; sodium tetrahydridoborate",
            "EcoCyc: BH4NA",
            "MetaCyc: BH4NA",
            "PlantCyc: BH4NA",
            "SoyCyc: BH4NA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H4BNa",
        "id": "cpd22430",
        "inchikey": "YOQDYZUWIQVZSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 37.834,
        "name": "sodium borohydride",
        "notes": [
            "GC"
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        "pka": "2:1:3.09",
        "pkb": "",
        "smiles": "[BH4-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-kestotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-kestotetraose; beta-D-fructofuranosyl-(2->1)-[beta-D-fructofuranosyl-(2->6)]-beta-D-fructofuranosyl alpha-D-glucopyranoside; bifurcose",
            "BrachyCyc: BIFURCOSE",
            "CornCyc: BIFURCOSE",
            "MaizeCyc: BIFURCOSE",
            "MetaCyc: BIFURCOSE",
            "PlantCyc: BIFURCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -281.46,
        "deltagerr": 1.64,
        "formula": "C24H42O21",
        "id": "cpd22431",
        "inchikey": "MMYFQTWHKPSUDE-DLQNOBSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "1,6-kestotetraose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:31:14.05;1:32:13.71;1:33:13.34;1:34:14.47;1:35:12.69;1:36:12.31;1:37:11.97;1:38:11.54",
        "pkb": "1:31:-3.69;1:32:-3.69;1:33:-3.69;1:34:-3.68;1:35:-3.95;1:36:-4.04;1:37:-4.04;1:38:-4.04",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bio-5'-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: bio-5'-AMP; biotinyl-5'-AMP; biotinyl-5'-adenylate",
            "EcoCyc: BIO-5-AMP",
            "MetaCyc: BIO-5-AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -313.07,
        "deltagerr": 3.83,
        "formula": "C20H27N7O9PS",
        "id": "cpd22432",
        "inchikey": "UTQCSTJVMLODHM-RHCAYAJFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.0,
        "name": "bio-5'-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:14.09;1:29:13.36;1:30:12.41;1:33:0.83",
        "pkb": "1:22:3.94;1:23:-7.46;1:24:-1.06;1:29:-3.67;1:30:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BIOPTERIN",
        "abstract_compound": null,
        "aliases": [
            "Name: BIOPTERIN",
            "BrachyCyc: BIOPTERIN",
            "ChlamyCyc: BIOPTERIN",
            "MaizeCyc: BIOPTERIN",
            "MetaCyc: BIOPTERIN",
            "PoplarCyc: BIOPTERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.72,
        "deltagerr": 2.6,
        "formula": "C9H13N5O3",
        "id": "cpd22433",
        "inchikey": "FEMXZDUTFRTWPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.0,
        "name": "BIOPTERIN",
        "notes": [
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            "EQ"
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        "pka": "1:2:18.30;1:10:17.53;1:11:19.60;1:14:7.62;1:15:15.27;1:16:13.02",
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        "smiles": "CC(O)C(O)C1=Nc2c(nc(N)[nH]c2=O)NC1",
        "source": "Primary Database"
    },
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        "abbreviation": "borohydride",
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        "aliases": [
            "Name: borohydride",
            "AraCyc: BOROHYDRIDE",
            "CornCyc: BOROHYDRIDE",
            "EcoCyc: BOROHYDRIDE",
            "MetaCyc: BOROHYDRIDE",
            "PlantCyc: BOROHYDRIDE"
        ],
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        "formula": "H4B",
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        "name": "borohydride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[BH4-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Brij 97",
        "abstract_compound": null,
        "aliases": [
            "Name: Brij 97",
            "EcoCyc: BRIJ97",
            "MetaCyc: BRIJ97",
            "PlantCyc: BRIJ97"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd22435",
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "Brij 97",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bromoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: bromoacetate",
            "EcoCyc: BROMOACETATE",
            "MetaCyc: BROMOACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2BrO2",
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        "name": "bromoacetate",
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            "EQ"
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        "pka": "1:5:2.64",
        "pkb": "",
        "smiles": "O=C([O-])CBr",
        "source": "Primary Database"
    },
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        "abbreviation": "t-butyl hydroperoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: t-butyl hydroperoxide; tertiary butyl hydroperoxide",
            "EcoCyc: BUTYL-HYDROPEROXIDE",
            "MetaCyc: BUTYL-HYDROPEROXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.53,
        "deltagerr": 0.61,
        "formula": "C4H10O2",
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        "name": "t-butyl hydroperoxide",
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        "pkb": "1:5:-4.23;1:6:-5.09",
        "smiles": "CC(C)(C)OO",
        "source": "Primary Database"
    },
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        "abbreviation": "butanamide",
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        "aliases": [
            "Name: butanamide; butanimidic acid; butanoic acid, amide; butyramide; n-butylamide; n-butyramide",
            "MetaCyc: BUTYRAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.68,
        "deltagerr": 0.51,
        "formula": "C4H9NO",
        "id": "cpd22438",
        "inchikey": "DNSISZSEWVHGLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 87.0,
        "name": "butanamide",
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            "GC",
            "EQ",
            "EQU"
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        "pka": "1:5:16.96",
        "pkb": "1:6:-1.51",
        "smiles": "CCCC(N)=O",
        "source": "Primary Database"
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        "abbreviation": "Bases",
        "abstract_compound": null,
        "aliases": [
            "Name: Bases",
            "MetaCyc: Bases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd22439",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Bases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Basic-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: Basic-Amino-Acids",
            "AraCyc: Basic-Amino-Acids",
            "CornCyc: Basic-Amino-Acids",
            "MetaCyc: Basic-Amino-Acids",
            "PoplarCyc: Basic-Amino-Acids",
            "SoyCyc: Basic-Amino-Acids"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd22440",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Basic-Amino-Acids",
        "notes": [
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        "pka": "1:4:2.35",
        "pkb": "1:3:10.78",
        "smiles": "*[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "Behenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Behenoyl-ACPs; Behenoyl-PpsAE; a behenoyl-[acp]",
            "MetaCyc: Behenoyl-ACPs; Behenoyl-PpsAE"
        ],
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        "deltag": 10000000.0,
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        "formula": "C36H68N3O9PR2S",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Behenoyl-ACPs",
        "notes": [
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        "pka": "1:36:15.89;1:37:15.32;1:39:12.69;1:44:18.58;1:51:1.87",
        "pkb": "1:38:-2.01;1:39:-3.81;1:47:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzenediols",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzenediols",
            "AraCyc: Benzenediols",
            "BrachyCyc: Benzenediols",
            "CornCyc: Benzenediols",
            "MaizeCyc: Benzenediols",
            "MetaCyc: Benzenediols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22442",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Benzenediols",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzoin",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Benzoin"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 115.78,
        "deltagerr": 1.24,
        "formula": "C14H12O2",
        "id": "cpd22443",
        "inchikey": "ISAOCJYIOMOJEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "Benzoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:15:12.62",
        "pkb": "1:15:-3.84;1:16:-8.06",
        "smiles": "O=C(c1ccccc1)C(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzosemiquinones",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzosemiquinones",
            "AraCyc: Benzosemiquinones",
            "BrachyCyc: Benzosemiquinones",
            "CornCyc: Benzosemiquinones",
            "MaizeCyc: Benzosemiquinones",
            "MetaCyc: Benzosemiquinones"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22444",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Benzosemiquinones",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-3-hydroxybutyryl-ACPs",
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        "aliases": [
            "Name: Beta-3-hydroxybutyryl-ACPs; a (3R)-3-hydroxybutanoyl-[acp]; a (R)-3-hydroxybutanoyl-[acyl-carrier-protein]; a beta-3-hydroxybutyryl-[acp]; a beta-3-hydroxybutyryl-[acyl-carrier-protein]; an (R)-3-hydroxybutanoyl-[acp]",
            "AraCyc: Beta-3-hydroxybutyryl-ACPs",
            "BrachyCyc: Beta-3-hydroxybutyryl-ACPs",
            "CornCyc: Beta-3-hydroxybutyryl-ACPs",
            "EcoCyc: Beta-3-hydroxybutyryl-ACPs",
            "MetaCyc: Beta-3-hydroxybutyryl-ACPs"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28N2O9PRS",
        "id": "cpd22445",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-3-hydroxybutyryl-ACPs",
        "notes": [
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        "pka": "1:6:15.55;1:19:16.03;1:20:15.06;1:22:12.68;1:34:1.87",
        "pkb": "1:6:-2.60;1:21:-2.01;1:22:-3.81;1:30:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C)O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-D-Fructofuranosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-Fructofuranosides",
            "AraCyc: Beta-D-Fructofuranosides",
            "BrachyCyc: Beta-D-Fructofuranosides",
            "CornCyc: Beta-D-Fructofuranosides",
            "MaizeCyc: Beta-D-Fructofuranosides",
            "MetaCyc: Beta-D-Fructofuranosides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-Fructofuranosides",
        "notes": [
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        "pka": "1:7:14.80;1:8:13.43;1:9:14.02;1:10:12.14",
        "pkb": "1:7:-2.98;1:8:-3.43;1:9:-3.68;1:10:-4.01;1:11:-4.09;1:12:-4.88",
        "smiles": "*O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-D-Galactosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-Galactosides",
            "AraCyc: Beta-D-Galactosides",
            "CornCyc: Beta-D-Galactosides",
            "EcoCyc: Beta-D-Galactosides",
            "MetaCyc: Beta-D-Galactosides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd22447",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-Galactosides",
        "notes": [
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        "pka": "1:7:15.03;1:8:13.22;1:9:14.42;1:10:12.25",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.92;1:11:-4.06;1:12:-4.86",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-D-Glucans",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-Glucans",
            "AraCyc: Beta-D-Glucans",
            "CornCyc: Beta-D-Glucans",
            "MetaCyc: Beta-D-Glucans",
            "PoplarCyc: Beta-D-Glucans",
            "SoyCyc: Beta-D-Glucans"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22448",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-Glucans",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-D-Glucuronides",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-Glucuronides",
            "AraCyc: Beta-D-Glucuronides",
            "BrachyCyc: Beta-D-Glucuronides",
            "CornCyc: Beta-D-Glucuronides",
            "EcoCyc: Beta-D-Glucuronides",
            "MetaCyc: Beta-D-Glucuronides"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O7R",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-Glucuronides",
        "notes": [
            "GC"
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        "pka": "1:4:19.81;1:7:14.77;1:8:13.29;1:9:12.27;1:11:2.84",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.92;1:12:-4.09;1:13:-4.89",
        "smiles": "*O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-D-Mannosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-Mannosides",
            "MetaCyc: Beta-D-Mannosides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd22450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-Mannosides",
        "notes": [
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        "pka": "1:7:15.03;1:8:13.22;1:9:14.42;1:10:12.25",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.92;1:11:-4.06;1:12:-4.86",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-D-fucosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-fucosides",
            "MetaCyc: Beta-D-fucosides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd22451",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-fucosides",
        "notes": [
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        "pka": "1:7:13.29;1:8:14.76;1:9:12.27",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.92;1:10:-4.05;1:11:-4.85",
        "smiles": "*O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Beta-D-glucan-w-C-3-substitution",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-glucan-w-C-3-substitution",
            "AraCyc: Beta-D-glucan-w-C-3-substitution",
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            "MetaCyc: Beta-D-glucan-w-C-3-substitution",
            "PoplarCyc: Beta-D-glucan-w-C-3-substitution",
            "SoyCyc: Beta-D-glucan-w-C-3-substitution"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19O11R3",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-glucan-w-C-3-substitution",
        "notes": [
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        "pka": "1:13:14.36;1:14:14.95;1:16:13.27;1:18:12.07;1:19:12.61",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.81;1:16:-3.66;1:17:-4.29;1:18:-3.92;1:19:-3.93;1:20:-4.77",
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    {
        "abbreviation": "Beta-D-glucosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-D-glucosides",
            "AraCyc: Beta-D-glucosides",
            "CornCyc: Beta-D-glucosides",
            "EcoCyc: Beta-D-glucosides",
            "MetaCyc: Beta-D-glucosides",
            "PoplarCyc: Beta-D-glucosides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-D-glucosides",
        "notes": [
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        "pka": "1:7:15.03;1:8:13.22;1:9:14.42;1:10:12.25",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.92;1:11:-4.06;1:12:-4.86",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beta-Galactofuranosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-Galactofuranosides",
            "MetaCyc: Beta-Galactofuranosides"
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        "charge": 0,
        "comprised_of": null,
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        "is_cofactor": 0,
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        "name": "Beta-Galactofuranosides",
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        "pka": "1:7:15.55;1:8:13.28;1:9:14.08;1:10:12.28",
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        "smiles": "*O[C@@H]1OC([C@H](O)CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
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        "abbreviation": "Beta-Glycosylated-Hydroxymethylated-DNAs",
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            "MetaCyc: Beta-Glycosylated-Hydroxymethylated-DNAs"
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        "name": "Beta-Glycosylated-Hydroxymethylated-DNAs",
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        "pka": "1:20:15.03;1:21:13.20;1:22:14.42;1:23:12.21;1:26:2.90;1:30:2.34",
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        "source": "Primary Database"
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        "abbreviation": "Beta-L-Rhamnosides",
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        "deltagerr": 10000000.0,
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        "smiles": "*O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
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        "abbreviation": "Beta-L-arabinosides",
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        "pka": "1:6:13.42;1:7:14.83;1:8:12.29",
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        "source": "Primary Database"
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            "BrachyCyc: Beta-Lactams",
            "EcoCyc: Beta-Lactams",
            "MaizeCyc: Beta-Lactams",
            "MetaCyc: Beta-Lactams",
            "RiceCyc: Beta-Lactams"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C3H2NOR3",
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        "mass": 10000000.0,
        "name": "Beta-Lactams",
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        "pka": "",
        "pkb": "1:5:-2.96",
        "smiles": "*C1C(=O)N(*)C1*",
        "source": "Primary Database"
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        "abbreviation": "Beta-adrenergic-receptors",
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        "name": "Beta-adrenergic-receptors",
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        "abbreviation": "Beta-adrenergic-receptors-P",
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        "name": "Beta-adrenergic-receptors-P",
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        "abbreviation": "Beta-amyloid-precursor-proteins",
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        "name": "Beta-amyloid-precursor-proteins",
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Beta-cleaved-C-terminal-APP-Peptide",
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            "MetaCyc: Beta-cleaved-C-terminal-APP-Peptide"
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        "name": "Beta-cleaved-C-terminal-APP-Peptide",
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        "source": "Primary Database"
    },
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        "abbreviation": "Beta-cleaved-soluble-APP",
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        "aliases": [
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        "name": "Beta-cleaved-soluble-APP",
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        "source": "Primary Database"
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        "abbreviation": "Beta-phellandrene",
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            "MetaCyc: Beta-phellandrene",
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        "comprised_of": null,
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        "deltagerr": 1.64,
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        "name": "Beta-phellandrene",
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            "EQU"
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        "pkb": "",
        "smiles": "C=C1C=CC(C(C)C)CC1",
        "source": "Primary Database"
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        "abbreviation": "Biotinylated-MadF-Proteins",
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        "name": "Biotinylated-MadF-Proteins",
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        "smiles": "*[NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(*)=O",
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        "abbreviation": "Bis-NAC-GLC-Man-Man-R",
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        "name": "Bis-NAC-GLC-Man-Man-R",
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        "smiles": "**O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
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        "abbreviation": "Bleomycins",
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            "AraCyc: Bleomycins",
            "CornCyc: Bleomycins",
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        "name": "Bleomycins",
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        "name": "Blood-Group-Substance-B",
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        "abbreviation": "Blood-Group-SubstanceA",
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        "name": "Blood-Group-SubstanceA",
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        "source": "Primary Database"
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        "abbreviation": "Branched-Unphos-Amylopectin-Tails",
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            "CornCyc: Branched-Unphos-Amylopectin-Tails",
            "MetaCyc: Branched-Unphos-Amylopectin-Tails",
            "PlantCyc: Branched-Unphos-Amylopectin-Tails",
            "SoyCyc: Branched-Unphos-Amylopectin-Tails"
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        "deltag": 10000000.0,
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        "name": "Branched-Unphos-Amylopectin-Tails",
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        "source": "Primary Database"
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        "abbreviation": "Branched-chain-2-keto-acid-deH-P",
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        "mass": 10000000.0,
        "name": "Branched-chain-2-keto-acid-deH-P",
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        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "Branched-chain-2-keto-acid-deHase",
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        "name": "Branched-chain-2-keto-acid-deHase",
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        "source": "Primary Database"
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        "abbreviation": "Brassinolide-Sulfates",
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        "aliases": [
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            "MetaCyc: Brassinolide-Sulfates",
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        "mass": 10000000.0,
        "name": "Brassinolide-Sulfates",
        "notes": [
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        "pka": "",
        "pkb": "1:29:-4.08;1:30:-3.65;1:31:-4.86;1:32:-4.43;1:33:-7.08",
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    },
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        "abbreviation": "Bromide",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Bromide",
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        "smiles": "*Br",
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        "abbreviation": "BtrI-Acyl-Carrier-Proteins",
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        "name": "BtrI-Acyl-Carrier-Proteins",
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        "abbreviation": "c-3-nonenal",
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        "deltagerr": 0.72,
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        "name": "c-3-nonenal",
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        "pkb": "1:10:-7.04",
        "smiles": "CCCCC/C=C/CC=O",
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        "abbreviation": "C-terminal-32-aminoacid-Peptides",
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        "aliases": [
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            "EcoCyc: C-terminal-32-aminoacid-Peptides",
            "MetaCyc: C-terminal-32-aminoacid-Peptides"
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        "name": "C-terminal-32-aminoacid-Peptides",
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        "source": "Primary Database"
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    {
        "abbreviation": "C-terminal-propeptides-of-procollagen",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22478",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C-terminal-propeptides-of-procollagen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C19 skeleton",
        "abstract_compound": null,
        "aliases": [
            "Name: C19 skeleton; C19-GA skeleton; C19-GAs; C19-gibberellin skeleton; closed lactone gibberellin skeleton",
            "MetaCyc: C19SKELETON"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O4",
        "id": "cpd22479",
        "inchikey": "MHVYWTXXZIFXDT-NCZVAQAKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "C19 skeleton",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.39",
        "pkb": "1:22:-7.13",
        "smiles": "C=C1C[C@]23C[C@@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine-diphosphoundecaprenol",
            "MetaCyc: C2"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 655.28,
        "deltagerr": 7.93,
        "formula": "C87H139N7O23P2",
        "id": "cpd22480",
        "inchikey": "QSVYTJPCVMYPIS-HDFHLOPTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1715.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:89:11.82;1:93:12.43;1:98:4.24;1:106:3.67;1:108:1.48;1:110:3.05;1:112:2.06",
        "pkb": "1:88:9.52",
        "smiles": "CC(=O)N[C@H]1C(OP(=O)([O-])OP(=O)([O-])OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C2-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C2-Proteins",
            "MetaCyc: C2-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22481",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C2-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C20 skeleton",
        "abstract_compound": null,
        "aliases": [
            "Name: C20 skeleton; C20-GA skeleton; C20-GAs; C20-gibberellin skeleton; open lactone gibberrellin skeleton",
            "MetaCyc: C20SKELETON"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd22482",
        "inchikey": "UJFQJDAESQJXTG-ZXNKCSPYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "C20 skeleton",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.90;1:23:4.22",
        "pkb": "",
        "smiles": "C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C2a-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C2a-Proteins",
            "MetaCyc: C2a-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22483",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C2a-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C2b-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C2b-Proteins",
            "MetaCyc: C2b-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22484",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C2b-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C34-Botryococcenes",
        "abstract_compound": null,
        "aliases": [
            "Name: C34-Botryococcenes",
            "MetaCyc: C34-Botryococcenes"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 728.75,
        "deltagerr": 3.53,
        "formula": "C34H58",
        "id": "cpd22485",
        "inchikey": "RTJNCOBGELQZOV-RGELNFILSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "C34-Botryococcenes",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)CCC(C)/C(C)=C\\CC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C3b-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C3b-Proteins",
            "MetaCyc: C3b-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C3b-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C3c-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C3c-Proteins",
            "MetaCyc: C3c-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22487",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C3c-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C3d-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C3d-Proteins",
            "MetaCyc: C3d-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22488",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C3d-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-D-alanine-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-D-alanine-diphosphoundecaprenol; mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol; undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-D-alanine",
            "AraCyc: C4",
            "BrachyCyc: C4",
            "EcoCyc: C4",
            "MaizeCyc: C4",
            "MetaCyc: C4"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 744.0,
        "deltagerr": 7.95,
        "formula": "C86H140N7O21P2",
        "id": "cpd22489",
        "inchikey": "SULOOAFLXMQJSF-OGDYFQGPSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1671.0,
        "name": "N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-D-alanine-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:88:12.04;1:90:13.93;1:93:13.34;1:102:3.79;1:105:3.30;1:106:2.82;1:108:1.71",
        "pkb": "1:87:10.20",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C4-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C4-Proteins",
            "MetaCyc: C4-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22490",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C4-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C4a-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C4a-Proteins",
            "MetaCyc: C4a-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22491",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C4a-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C4b-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C4b-Proteins",
            "MetaCyc: C4b-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22492",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C4b-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C4c-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C4c-Proteins",
            "MetaCyc: C4c-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22493",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C4c-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C4d-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: C4d-Proteins",
            "MetaCyc: C4d-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22494",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C4d-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc-pentapeptide-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc-pentapeptide-diphosphoundecaprenol; N-acetyl-muramoyl-(pentapeptide)-N-acetylglucosamine-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine; Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala; a peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide; diphosphoundecaprenyl-[GlcNAc-MurNAc-pentapeptide]n; ditrans,octacis-undecaprenyldiphospho-[(N-acetyl-beta-D-glucosaminyl)-(1,4)-]-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine; lipid II (meso diaminopimelate containing); lipid intermediate II; undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala; undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-gamma-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala; undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-N-acetylglucosamine",
            "AraCyc: C6",
            "BiGG: uaagmda",
            "BrachyCyc: C6",
            "ChlamyCyc: C6",
            "MetaCyc: C6"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -831.43,
        "deltagerr": 8.16,
        "formula": "C95H152N8O28P2",
        "id": "cpd22495",
        "inchikey": "OXJNZXDFVLDLEI-BRNOVCDWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1918.0,
        "name": "GlcNAc-(1->4)-MurNAc-pentapeptide-diphosphoundecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:97:11.95;1:103:13.59;1:116:4.03;1:118:1.51;1:119:3.51;1:122:2.99;1:124:2.10",
        "pkb": "1:96:9.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine; pentapeptide",
            "MetaCyc: C7"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -362.97,
        "deltagerr": 2.85,
        "formula": "C21H35N6O10",
        "id": "cpd22496",
        "inchikey": "RALYHMDCAUUMJL-BPKMXRTBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.23;1:25:13.83;1:27:13.21;1:33:3.74;1:35:1.91;1:37:3.15",
        "pkb": "1:22:8.36;1:23:9.56",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C78-alpha-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: C78-alpha-mycolate-pks13",
            "MetaCyc: C78-alpha-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C78H151O2R",
        "id": "cpd22497",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C78-alpha-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.82",
        "pkb": "1:5:-2.88;1:6:-7.50",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,D-2,6-diaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: D,D-2,6-diaminopimelate; D,D-A2pm; D,D-DAP; D,D-alpha-epsilon-diaminopimelate; D,D-diaminopimelate; DD-2,6-diaminopeptanedioate",
            "MetaCyc: C8"
        ],
        "charge": 0,
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        "deltag": -27.85,
        "deltagerr": 0.62,
        "formula": "C7H14N2O4",
        "id": "cpd22498",
        "inchikey": "GMKMEZVLHJARHF-RFZPGFLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "D,D-2,6-diaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.85;1:13:2.59",
        "pkb": "1:8:9.83;1:9:9.23",
        "smiles": "[NH3+][C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "C85-cis-methoxy-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: C85-cis-methoxy-mycolate-pks13",
            "MetaCyc: C85-cis-methoxy-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C85H167O3R",
        "id": "cpd22499",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C85-cis-methoxy-mycolate-pks13",
        "notes": [
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        ],
        "pka": "1:89:14.82",
        "pkb": "1:60:-7.50;1:61:-4.12;1:89:-2.88",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C86-cis-keto-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: C86-cis-keto-mycolate-pks13",
            "MetaCyc: C86-cis-keto-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H167O3R",
        "id": "cpd22500",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C86-cis-keto-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:64:14.82",
        "pkb": "1:61:-7.15;1:62:-7.75;1:64:-2.88",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C86-trans-methoxy-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: C86-trans-methoxy-mycolate-pks13",
            "MetaCyc: C86-trans-methoxy-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H169O3R",
        "id": "cpd22501",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C86-trans-methoxy-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:64:14.82",
        "pkb": "1:61:-7.50;1:62:-4.12;1:64:-2.88",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C87-trans-keto-mycolate-pks13",
        "abstract_compound": null,
        "aliases": [
            "Name: C87-trans-keto-mycolate-pks13",
            "MetaCyc: C87-trans-keto-mycolate-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H167O3R",
        "id": "cpd22502",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C87-trans-keto-mycolate-pks13",
        "notes": [
            "GC"
        ],
        "pka": "1:65:14.82",
        "pkb": "1:61:-7.15;1:62:-7.75;1:65:-2.88",
        "smiles": "*C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CAFFEATE",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: CAFFEATE",
            "MaizeCyc: CAFFEATE",
            "MetaCyc: CAFFEATE",
            "PlantCyc: CAFFEATE",
            "RiceCyc: CAFFEATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.23,
        "deltagerr": 1.27,
        "formula": "C9H7O4",
        "id": "cpd22503",
        "inchikey": "QAIPRVGONGVQAS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "CAFFEATE",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.69;1:11:9.28;1:12:3.65",
        "pkb": "1:10:-6.28;1:11:-6.30",
        "smiles": "O=C([O-])C=Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caffeoylshikimate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5--O-caffeoylshikimic acid; caffeoylshikimate",
            "AraCyc: CAFFEOYLSHIKIMATE",
            "BrachyCyc: CAFFEOYLSHIKIMATE",
            "CornCyc: CAFFEOYLSHIKIMATE",
            "MaizeCyc: CAFFEOYLSHIKIMATE",
            "MetaCyc: CAFFEOYLSHIKIMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.74,
        "deltagerr": 2.19,
        "formula": "C16H15O8",
        "id": "cpd22504",
        "inchikey": "QMPHZIPNNJOWQI-GDDAOPKQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "caffeoylshikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:12.47;1:18:9.21;1:19:14.68;1:21:13.17;1:23:3.74",
        "pkb": "1:17:-6.28;1:18:-6.30;1:19:-3.38;1:20:-6.82;1:21:-3.62",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "canavaninosuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: canavaninosuccinate",
            "AraCyc: CANAVANINOSUCCINATE",
            "BrachyCyc: CANAVANINOSUCCINATE",
            "ChlamyCyc: CANAVANINOSUCCINATE",
            "CornCyc: CANAVANINOSUCCINATE",
            "MetaCyc: CANAVANINOSUCCINATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -249.63,
        "deltagerr": 1.86,
        "formula": "C9H15N4O7",
        "id": "cpd22505",
        "inchikey": "SGYMGUGIGTWWLU-ROLXFIACSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "canavaninosuccinate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.83;1:15:4.89;1:16:1.90;1:18:3.04",
        "pkb": "1:10:9.04;1:11:10.33;1:13:-5.12",
        "smiles": "[NH2+]=C(NOCC[C@H]([NH3+])C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CAPSULAR-POLYSACCHARIDES",
        "abstract_compound": null,
        "aliases": [
            "Name: CAPSULAR-POLYSACCHARIDES",
            "MetaCyc: CAPSULAR-POLYSACCHARIDES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22506",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CAPSULAR-POLYSACCHARIDES",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carbamoyl oxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-carbamoyl oxamate; carbamoyl oxamate",
            "MetaCyc: CARBAMOYLOXAMATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -163.54,
        "deltagerr": 0.88,
        "formula": "C3H5N2O4",
        "id": "cpd22507",
        "inchikey": "FXNSWXURGWQXEG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "carbamoyl oxamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.85;1:6:1.19",
        "pkb": "1:4:4.56",
        "smiles": "NC(=O)OC(N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM",
        "abstract_compound": null,
        "aliases": [
            "Name: CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM",
            "MetaCyc: CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22508",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a carbonyl group",
        "abstract_compound": null,
        "aliases": [
            "Name: a carbonyl group",
            "AraCyc: CARBONYL-GROUP",
            "BrachyCyc: CARBONYL-GROUP",
            "ChlamyCyc: CARBONYL-GROUP",
            "CornCyc: CARBONYL-GROUP",
            "MetaCyc: CARBONYL-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22509",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a carbonyl group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxy-3-keto-D-arabinitol-1,5-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxy-3-keto-D-arabinitol-1,5-bisphosphate",
            "MetaCyc: CARBOXY-ARABINITOL-PP"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -599.44,
        "deltagerr": 0.53,
        "formula": "C6H7O13P2",
        "id": "cpd22510",
        "inchikey": "DUTQDHZZJUGPFV-UHFFFAOYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "2-carboxy-3-keto-D-arabinitol-1,5-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.70;1:9:3.23;1:11:11.38;1:13:1.62;1:14:6.73;1:15:1.02;1:16:6.12",
        "pkb": "1:7:-3.90;1:11:-5.05",
        "smiles": "O=C([O-])C(O)(COP(=O)([O-])[O-])C(=O)C(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a carboxyl group",
        "abstract_compound": null,
        "aliases": [
            "Name: a carboxyl group; carboxyl",
            "AraCyc: CARBOXYL-GROUP",
            "BrachyCyc: CARBOXYL-GROUP",
            "ChlamyCyc: CARBOXYL-GROUP",
            "CornCyc: CARBOXYL-GROUP",
            "MetaCyc: CARBOXYL-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHO2",
        "id": "cpd22511",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.018,
        "name": "a carboxyl group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(aminooxy)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (aminooxy)acetate; (aminooxy)acetic acid; aminooxyacetate; carboxymethoxylamine; hydroxylamine-O-acetic acid",
            "AraCyc: CARBOXYMETHOXYLAMINE",
            "EcoCyc: CARBOXYMETHOXYLAMINE",
            "MetaCyc: CARBOXYMETHOXYLAMINE",
            "PlantCyc: CARBOXYMETHOXYLAMINE",
            "SoyCyc: CARBOXYMETHOXYLAMINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -102.64,
        "deltagerr": 0.54,
        "formula": "C2H4NO3",
        "id": "cpd22512",
        "inchikey": "NQRKYASMKDDGHT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 91.0,
        "name": "(aminooxy)acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.16",
        "pkb": "1:3:4.52",
        "smiles": "NOCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CARDIOLIPIN",
        "abstract_compound": null,
        "aliases": [
            "Name: CARDIOLIPIN",
            "AraCyc: CARDIOLIPIN",
            "BrachyCyc: CARDIOLIPIN",
            "CornCyc: CARDIOLIPIN",
            "EcoCyc: CARDIOLIPIN",
            "MetaCyc: CARDIOLIPIN"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16O17P2R4",
        "id": "cpd22513",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CARDIOLIPIN",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.68;1:20:1.59;1:22:2.19",
        "pkb": "1:14:-5.09;1:15:-5.44;1:16:-4.66;1:17:-5.87;1:18:-3.41",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(*)=O)OC(*)=O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carnitine metabolism cofactor",
        "abstract_compound": null,
        "aliases": [
            "Name: carnitine metabolism cofactor; cofactor",
            "EcoCyc: CARNITINE-COFACTOR",
            "MetaCyc: CARNITINE-COFACTOR"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22514",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "carnitine metabolism cofactor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carnitine metabolism pre-cofactor",
        "abstract_compound": null,
        "aliases": [
            "Name: carnitine metabolism pre-cofactor; pre-cofactor",
            "EcoCyc: CARNITINE-PRE-COFACTOR",
            "MetaCyc: CARNITINE-PRE-COFACTOR"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22515",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "carnitine metabolism pre-cofactor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-2-3-4-Saturated-Diacylglycerols",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-2-3-4-Saturated-Diacylglycerols",
            "AraCyc: CDP-2-3-4-Saturated-Diacylglycerols",
            "BrachyCyc: CDP-2-3-4-Saturated-Diacylglycerols",
            "CornCyc: CDP-2-3-4-Saturated-Diacylglycerols",
            "EcoCyc: CDP-2-3-4-Saturated-Diacylglycerols",
            "MetaCyc: CDP-2-3-4-Saturated-Diacylglycerols"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29N3O15P2R2",
        "id": "cpd22516",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CDP-2-3-4-Saturated-Diacylglycerols",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.22;1:26:14.03;1:27:12.56;1:30:3.20;1:32:1.82",
        "pkb": "1:22:4.34;1:24:-7.04;1:26:-3.66;1:27:-3.79;1:37:-4.79",
        "smiles": "*CCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCC*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDPDIACYLGLYCEROL",
        "abstract_compound": null,
        "aliases": [
            "Name: CDPDIACYLGLYCEROL",
            "AraCyc: CDPDIACYLGLYCEROL",
            "BrachyCyc: CDPDIACYLGLYCEROL",
            "ChlamyCyc: CDPDIACYLGLYCEROL",
            "CornCyc: CDPDIACYLGLYCEROL",
            "MetaCyc: CDPDIACYLGLYCEROL"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17N3O15P2R2",
        "id": "cpd22517",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CDPDIACYLGLYCEROL",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.22;1:20:14.03;1:21:12.56;1:24:3.20;1:25:1.82",
        "pkb": "1:16:4.34;1:18:-5.39;1:20:-3.66;1:21:-3.79;1:31:-4.67",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CELLULOSE",
        "abstract_compound": null,
        "aliases": [
            "Name: CELLULOSE",
            "AraCyc: CELLULOSE",
            "BrachyCyc: CELLULOSE",
            "ChlamyCyc: CELLULOSE",
            "CornCyc: CELLULOSE",
            "MetaCyc: CELLULOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H40O19R2",
        "id": "cpd22518",
        "inchikey": "",
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        "is_core": 1,
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        "abbreviation": "CHITIN",
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        "aliases": [
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            "AraCyc: CHITIN",
            "BiGG: chitin; chtn",
            "CornCyc: CHITIN",
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            "PlantCyc: CHITIN"
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    },
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        "abbreviation": "1-hydroxy-3-chloro-2-propanone-phosphate",
        "abstract_compound": null,
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            "CornCyc: CHLOROACETOL-PHOSPHATE",
            "MetaCyc: CHLOROACETOL-PHOSPHATE",
            "PlantCyc: CHLOROACETOL-PHOSPHATE",
            "SoyCyc: CHLOROACETOL-PHOSPHATE"
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        "name": "1-hydroxy-3-chloro-2-propanone-phosphate",
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            "EQU"
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        "source": "Primary Database"
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        "abbreviation": "CHONDROITIN-4-SULFATE",
        "abstract_compound": null,
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            "Name: CHONDROITIN-4-SULFATE",
            "MetaCyc: CHONDROITIN-4-SULFATE"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "CHONDROITIN-4-SULFATE",
        "notes": [
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        "pkb": "1:10:-2.98;1:11:-1.43;1:12:-3.93;1:13:-4.46;1:17:-5.06",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O*)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "CHONDROITIN-46-DISULFATE",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CHONDROITIN-46-DISULFATE"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
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        "pkb": "1:10:-1.40;1:11:-3.94;1:12:-4.46;1:20:-5.06",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "CIS-D2-ENOYL-COA",
        "abstract_compound": null,
        "aliases": [
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        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CIS-D2-ENOYL-COA",
        "notes": [
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        "pka": "1:35:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "*C/C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CIS-DELTA3-ENOYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: CIS-DELTA3-ENOYL-COA",
            "AraCyc: CIS-DELTA3-ENOYL-COA",
            "BrachyCyc: CIS-DELTA3-ENOYL-COA",
            "ChlamyCyc: CIS-DELTA3-ENOYL-COA",
            "CornCyc: CIS-DELTA3-ENOYL-COA",
            "MetaCyc: CIS-DELTA3-ENOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CIS-DELTA3-ENOYL-COA",
        "notes": [
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        "pka": "1:35:12.61;1:38:0.92;1:39:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "*/C=C\\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl-coA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl-coA; cis-dihydrodiol derivative of phenylacetyl-CoA",
            "MetaCyc: CIS-DIHYDRODIOL-DERIV-PHEAC"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -822.53,
        "deltagerr": 4.03,
        "formula": "C29H40N7O19P3S",
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        "inchikey": "FGLOXTAZEAOLJK-LEHNLPACSA-J",
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        "linked_compound": null,
        "mass": 919.0,
        "name": "2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl-coA",
        "notes": [
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        "pka": "1:40:12.61;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:40:-3.87",
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        "abbreviation": "CITRATE-LYASE",
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        "aliases": [
            "Name: CITRATE-LYASE",
            "ChlamyCyc: CITRATE-LYASE",
            "EcoCyc: CITRATE-LYASE",
            "MetaCyc: CITRATE-LYASE"
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        "charge": -2,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CITRATE-LYASE",
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        "pka": "1:37:12.37;1:41:1.56;1:42:1.16;1:45:3.29",
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    },
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        "abbreviation": "Co(I)",
        "abstract_compound": null,
        "aliases": [
            "Name: Co(I); Co+; Co1+",
            "MetaCyc: CO+1"
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        "deltag": 10000000.0,
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        "formula": "Co",
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        "mass": 59.0,
        "name": "Co(I)",
        "notes": [
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        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Co+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: CoA; a coenzyme-A group; coenzyme-A-group",
            "AraCyc: COA-GROUP",
            "BrachyCyc: COA-GROUP",
            "ChlamyCyc: COA-GROUP",
            "CornCyc: COA-GROUP",
            "MetaCyc: COA-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 763.502,
        "name": "CoA",
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        "pkb": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-dihydroxy-2-methylchromone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-Dihydroxy-2-methyl-4H-chromen-4-one; 5,7-dihydroxy-2-methyl-4H-chromen-4-one; 5,7-dihydroxy-2-methylchromone; noreugenin",
            "KEGG: C20462",
            "MetaCyc: CPD-0",
            "PlantCyc: CPD-0"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 2.05,
        "formula": "C10H7O4",
        "id": "cpd22529",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "5,7-dihydroxy-2-methylchromone",
        "notes": [
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            "EQ"
        ],
        "pka": "1:12:6.59;1:13:8.20",
        "pkb": "1:10:-5.35;1:12:-7.68;1:13:-6.37;1:14:-8.11",
        "smiles": "Cc1cc(=O)c2c(O)cc([O-])cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "31-O-demethylFK-506",
        "abstract_compound": null,
        "aliases": [
            "Name: 31-O-demethylFK-506; 31-O-desmethylFK-506",
            "MetaCyc: CPD-10014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -244.67,
        "deltagerr": 3.45,
        "formula": "C43H67NO12",
        "id": "cpd22530",
        "inchikey": "VHOPGJHKSPGXIZ-AMASXYNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 789.0,
        "name": "31-O-demethylFK-506",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:30:16.52;1:45:15.39;1:46:14.66;1:48:13.83;1:52:9.96",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "F390-A",
        "abstract_compound": null,
        "aliases": [
            "Name: F390-A; P-5-(S)-N-(N-(1-Oxo-2-(phosphonooxy)propyl)-L-gamma-glutamyl)-L-glutamate; P-5-(S)-N-(N-(1-Oxo-2-(phosphooxy)propyl)-gamma-L-glutamyl)-L-glutamate; coenzyme F390-A; factor 390 A",
            "MetaCyc: CPD-10017"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -835.77,
        "deltagerr": 5.46,
        "formula": "C39H42N10O24P2",
        "id": "cpd22531",
        "inchikey": "ZFXANEJZHDIWDP-CSDPJWOXSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 1102.0,
        "name": "F390-A",
        "notes": [
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        "pka": "1:47:6.32;1:53:4.26;1:61:3.11;1:63:3.69;1:66:1.23;1:68:0.93",
        "pkb": "1:41:5.00;1:42:-3.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "L-5-benzyl-hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S)-5-benzyl-2,4-imidazolidinedione; (5S)-5-benzyl-hydantoin; (5S)-5-benzylhydantoin; L-5-benzyl-hydantoin; L-5-benzylhydantoin",
            "MetaCyc: CPD-10019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.61,
        "deltagerr": 1.12,
        "formula": "C10H10N2O2",
        "id": "cpd22532",
        "inchikey": "DBOMTIHROGSFTI-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "L-5-benzyl-hydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.33;1:12:8.94",
        "pkb": "1:14:-8.55",
        "smiles": "O=C1NC(=O)[C@H](Cc2ccccc2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-5-benzyl-hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-5-benzyl-2,4-imidazolidinedione; (5R)-5-benzyl-hydantoin; (5R)-5-benzylhydantoin; D-5-benzyl-hydantoin; D-5-benzylhydantoin",
            "MetaCyc: CPD-10020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.61,
        "deltagerr": 1.12,
        "formula": "C10H10N2O2",
        "id": "cpd22533",
        "inchikey": "DBOMTIHROGSFTI-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "D-5-benzyl-hydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.33;1:12:8.94",
        "pkb": "1:14:-8.55",
        "smiles": "O=C1NC(=O)[C@@H](Cc2ccccc2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-5-(3'-indolylmethylene)-hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: D-5-(3'-indolylmethylene)-hydantoin; L-5-(3'-indolylmethylene)-hydantoin",
            "MetaCyc: CPD-10021; CPD-10022; D-5-3-indolylmethylene-hydantoin; L-5-3-indolylmethylene-hydantoin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.57,
        "deltagerr": 1.35,
        "formula": "C12H9N3O2",
        "id": "cpd22534",
        "inchikey": "WJZHVBZSCOLDKV-YHYXMXQVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "D-5-(3'-indolylmethylene)-hydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.26;1:14:13.22;1:15:7.24",
        "pkb": "1:16:-5.81",
        "smiles": "O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-5-(2'-methylthioethyl)-hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: D-5-(2'-methylthioethyl)-hydantoin; D-5-(2-methylthioethyl)hydantoin; D-5-[(2'-(methylsulfanyl)ethyl]-hydantoin; D-5-methylthioethylhydantoin; methionine hydantoin",
            "MetaCyc: CPD-10023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.09,
        "deltagerr": 1.32,
        "formula": "C6H10N2O2S",
        "id": "cpd22535",
        "inchikey": "SBKRXUMXMKBCLD-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "D-5-(2'-methylthioethyl)-hydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.26;1:8:8.94",
        "pkb": "1:10:-8.24",
        "smiles": "CSCC[C@H]1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(2-methylthioethyl)hydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(2-methylthioethyl)hydantoin; L-5-(2'-methylthioethyl)-hydantoin; L-5-[2'-(methylsulfanyl)ethyl]-hydantoin; L-5-methylthioethylhydantoin",
            "MetaCyc: CPD-10024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.51,
        "deltagerr": 1.23,
        "formula": "C6H10N2O2S",
        "id": "cpd22536",
        "inchikey": "AZVYKZVXFUFETE-BKLSDQPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "5-(2-methylthioethyl)hydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.34;1:8:8.91;1:11:10.11",
        "pkb": "1:10:-8.24",
        "smiles": "CC(S)C[C@@H]1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,6R)-6-hydroxy-3-isopropenylheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,6R)-6-hydroxy-3-isopropenylheptanoate",
            "MetaCyc: CPD-10047"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 74.52,
        "deltagerr": 0.66,
        "formula": "C10H17O3",
        "id": "cpd22537",
        "inchikey": "NQYDFAGFKCSWGI-RKDXNWHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "(3R,6R)-6-hydroxy-3-isopropenylheptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.68;1:13:4.92",
        "pkb": "1:11:-1.63",
        "smiles": "C=C(C)[C@H](CC[C@@H](C)O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,6R)-6-isopropenyl-3-methyloxepan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,6R)-6-isopropenyl-3-methyloxepan-2-one",
            "MetaCyc: CPD-10048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.61,
        "deltagerr": 1.26,
        "formula": "C10H16O2",
        "id": "cpd22538",
        "inchikey": "BBKYOZJVRPOMGL-RKDXNWHRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(3R,6R)-6-isopropenyl-3-methyloxepan-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.07",
        "smiles": "C=C(C)[C@@H]1CC[C@@H](C)C(=O)OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,6R)-3-isopropenyl-4-hydroxy-hexano-6-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,6R)-3-isopropenyl-4-hydroxy-hexano-6-lactone; (4R)-7-hydroxy-4-isoprenyl-7-methyl-2-oxo-oxepanone; (4R)-7-hydroxy-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one",
            "MetaCyc: CPD-10059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.28,
        "deltagerr": 1.19,
        "formula": "C10H16O3",
        "id": "cpd22539",
        "inchikey": "ZZVPZXLETLTSEB-HNHGDDPOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "(3R,6R)-3-isopropenyl-4-hydroxy-hexano-6-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.18",
        "pkb": "1:11:-7.13;1:12:-4.03",
        "smiles": "C=C(C)[C@@H]1CCC(C)(O)OC(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,6R)-6-hydroxy-3-isopropenyl-heptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6R)-6-hydroxy-3-isopropenyl-heptanoate",
            "MetaCyc: CPD-10065"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 74.52,
        "deltagerr": 0.66,
        "formula": "C10H17O3",
        "id": "cpd22540",
        "inchikey": "NQYDFAGFKCSWGI-BDAKNGLRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "(3S,6R)-6-hydroxy-3-isopropenyl-heptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.68;1:13:4.92",
        "pkb": "1:11:-1.63",
        "smiles": "C=C(C)[C@@H](CC[C@@H](C)O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-10071",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-10071",
            "MetaCyc: CPD-10071"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.99,
        "deltagerr": 0.7,
        "formula": "C10H17O3",
        "id": "cpd22541",
        "inchikey": "QJXGZJIBSSFJPK-YGPZHTELSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "CPD-10071",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.91;1:12:4.88",
        "pkb": "1:11:-1.52",
        "smiles": "C=C(C)[C@@H](CO)CCC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-10072",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-10072",
            "MetaCyc: CPD-10072"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.99,
        "deltagerr": 0.7,
        "formula": "C10H17O3",
        "id": "cpd22542",
        "inchikey": "QJXGZJIBSSFJPK-GKAPJAKFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "CPD-10072",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.91;1:12:4.88",
        "pkb": "1:11:-1.52",
        "smiles": "C=C(C)[C@H](CO)CCC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "afrormosin-7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: afrormosin-7-O-glucoside",
            "MetaCyc: CPD-10077",
            "PlantCyc: CPD-10077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -237.22,
        "deltagerr": 3.27,
        "formula": "C23H24O10",
        "id": "cpd22543",
        "inchikey": "YLYJXNTZVUEFJZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "afrormosin-7-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:15.03;1:26:13.20;1:27:14.42;1:28:12.20",
        "pkb": "1:24:-2.98;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:29:-4.66;1:30:-5.11;1:32:-5.71;1:33:-4.12",
        "smiles": "COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)cc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6,N6,O-tridemethylpuromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N6,N6,O-tridemethylpuromycin",
            "MetaCyc: CPD-10080"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 177.37,
        "deltagerr": 1.13,
        "formula": "C19H24N7O5",
        "id": "cpd22544",
        "inchikey": "GCCJIIJWAJOTAC-ZBLHFZMFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "N6,N6,O-tridemethylpuromycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:12.41;1:27:14.65;1:28:9.52;1:29:13.09",
        "pkb": "1:20:8.02;1:22:3.94;1:23:-7.46;1:24:-1.05;1:27:-2.97;1:28:-5.96;1:29:-3.69",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](CO)C(NC(=O)C([NH3+])Cc2ccc(O)cc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "afrormosin-7-O-glucoside-6''-O-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: afrormosin-7-O-glucoside-6''-O-malonate",
            "MetaCyc: CPD-10081",
            "PlantCyc: CPD-10081"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -352.5,
        "deltagerr": 3.29,
        "formula": "C26H25O13",
        "id": "cpd22545",
        "inchikey": "HOWDEROVXAADRI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "afrormosin-7-O-glucoside-6''-O-malonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:3.35;1:31:13.21;1:32:14.74;1:33:12.20",
        "pkb": "1:31:-3.65;1:32:-3.68;1:33:-3.95;1:34:-4.66;1:35:-5.11;1:38:-5.71;1:39:-4.12",
        "smiles": "COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC(=O)[O-])C(O)C(O)C4O)c(OC)cc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-N6,N6,O-tridemethylpuromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-N6,N6,O-tridemethylpuromycin",
            "MetaCyc: CPD-10082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.4,
        "deltagerr": 1.27,
        "formula": "C21H25N7O6",
        "id": "cpd22546",
        "inchikey": "KMIFETQCXBGPDB-AYTAQOBQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 471.0,
        "name": "N-acetyl-N6,N6,O-tridemethylpuromycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:12.07;1:27:12.60;1:29:14.65;1:31:9.50;1:32:13.15",
        "pkb": "1:23:3.94;1:24:-7.46;1:25:-1.05;1:29:-2.97;1:31:-5.96;1:32:-3.69",
        "smiles": "CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC1[C@@H](CO)OC(n2cnc3c(N)ncnc32)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-N6,O-didemethylpuromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-N6,O-didemethylpuromycin",
            "MetaCyc: CPD-10083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.11,
        "deltagerr": 1.45,
        "formula": "C22H27N7O6",
        "id": "cpd22547",
        "inchikey": "SYBVJJYTHAJORG-VJYWYSEJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "N-acetyl-N6,O-didemethylpuromycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:12.09;1:28:12.62;1:30:14.65;1:32:9.50;1:33:13.16",
        "pkb": "1:24:3.79;1:25:-7.54;1:26:-1.09;1:30:-2.97;1:32:-5.96;1:33:-3.69",
        "smiles": "CNc1ncnc2c1ncn2C1O[C@H](CO)C(NC(=O)C(Cc2ccc(O)cc2)NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-cyclohexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-cyclohexanol",
            "MetaCyc: CPD-10085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.8,
        "deltagerr": 1.65,
        "formula": "C7H14O",
        "id": "cpd22548",
        "inchikey": "NDVWOBYBJYUSMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "2-methyl-cyclohexanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.74",
        "pkb": "1:8:-1.16",
        "smiles": "CC1CCCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-cyclohexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-cyclohexanol",
            "MetaCyc: CPD-10086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.8,
        "deltagerr": 1.65,
        "formula": "C7H14O",
        "id": "cpd22549",
        "inchikey": "HTSABYAWKQAHBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "3-methyl-cyclohexanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.41",
        "pkb": "1:8:-1.31",
        "smiles": "CC1CCCC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ethyl-cyclohexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ethyl-cyclohexanol",
            "MetaCyc: CPD-10087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.96,
        "deltagerr": 1.68,
        "formula": "C8H16O",
        "id": "cpd22550",
        "inchikey": "CFYUBZHJDXXXQE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2-ethyl-cyclohexanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.98",
        "pkb": "1:9:-1.06",
        "smiles": "CCC1CCCCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,5-trimethylcyclohex-2-en-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,5-trimethylcyclohex-2-en-1-ol",
            "MetaCyc: CPD-10089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.43,
        "deltagerr": 1.63,
        "formula": "C9H16O",
        "id": "cpd22551",
        "inchikey": "LDRWAWZXDDBHTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "3,5,5-trimethylcyclohex-2-en-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.17",
        "pkb": "1:10:-1.41",
        "smiles": "CC1=CC(O)CC(C)(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromo-1-(4-nitrophenyl)ethanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-bromo-1-(4-nitrophenyl)ethanone; 2-bromo-4'-nitroacetophenone; 4-nitrophenacyl bromide; alpha-bromo-p-nitroacetophenone; p-nitrophenacyl bromide",
            "MetaCyc: CPD-10092"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H6BrNO3",
        "id": "cpd22552",
        "inchikey": "MBUPVGIGAMCMBT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "2-bromo-1-(4-nitrophenyl)ethanone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:14.96",
        "pkb": "1:11:-7.68",
        "smiles": "O=C(CBr)c1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl caproate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl caproate; ethyl hexanoate",
            "MetaCyc: CPD-10093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.47,
        "deltagerr": 0.64,
        "formula": "C8H16O2",
        "id": "cpd22553",
        "inchikey": "SHZIWNPUGXLXDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "ethyl caproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.03",
        "smiles": "CCCCCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-methylcyclohexene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methylcyclohexene oxide",
            "MetaCyc: CPD-10094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.42,
        "deltagerr": 3.74,
        "formula": "C7H12O",
        "id": "cpd22554",
        "inchikey": "FIEKVYPYFQSFTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "1-methylcyclohexene oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-4.22",
        "smiles": "CC12CCCCC1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclohexene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclohexene oxide; cyclohexene-1-oxide",
            "MetaCyc: CPD-10095"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.28,
        "deltagerr": 2.58,
        "formula": "C6H10O",
        "id": "cpd22555",
        "inchikey": "ZWAJLVLEBYIOTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "cyclohexene oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-4.20",
        "smiles": "C1CCC2OC2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indan, epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: indan, epoxide; indene oxide; indene-1,2-oxide",
            "MetaCyc: CPD-10096"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.44,
        "deltagerr": 2.74,
        "formula": "C9H8O",
        "id": "cpd22556",
        "inchikey": "UKGCFMYYDATGNN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "indan, epoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-4.24",
        "smiles": "c1ccc2c(c1)CC1OC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ethylvaleramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ethylvaleramide; depamide; diprozin; valpromide",
            "MetaCyc: CPD-10097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.85,
        "deltagerr": 0.7,
        "formula": "C8H17NO",
        "id": "cpd22557",
        "inchikey": "OMOMUFTZPTXCHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "2-ethylvaleramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.09",
        "pkb": "1:10:-1.06",
        "smiles": "CCCC(CCC)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexamide",
        "abstract_compound": null,
        "aliases": [
            "Name: hexamide; hexanamide; hexylamide",
            "MetaCyc: CPD-10099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.0,
        "deltagerr": 0.59,
        "formula": "C6H13NO",
        "id": "cpd22558",
        "inchikey": "ALBYIUDWACNRRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "hexamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.08",
        "pkb": "1:8:-1.38",
        "smiles": "CCCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-amino-3'-deoxy ATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-amino-3'-deoxy ATP; 3'-amino-3'-deoxy-ATP; 3'-amino-3'-deoxyATP",
            "MetaCyc: CPD-10100"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -493.13,
        "deltagerr": 0.91,
        "formula": "C10H15N6O12P3",
        "id": "cpd22559",
        "inchikey": "FVGNJWDZZCJDML-HOGMLXFGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "3'-amino-3'-deoxy ATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:7.41;1:20:1.55;1:22:3.29;1:24:0.90",
        "pkb": "1:11:9.19;1:13:4.93;1:14:-7.46;1:15:-1.06",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-amino-3'-deoxy adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-amino-3'-deoxy adenosine; 3'-amino-3'-deoxyadenosine; Adenosine, 3'-amino-3'-deoxy-; Spalgomycin",
            "MetaCyc: CPD-10101"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -10.1,
        "deltagerr": 3.04,
        "formula": "C10H15N6O3",
        "id": "cpd22560",
        "inchikey": "ILDPUOKUEKVHIL-QYYRPYCUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "3'-amino-3'-deoxy adenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.54;1:17:14.63;1:18:12.98",
        "pkb": "1:11:8.89;1:12:-6.38;1:13:3.94;1:14:-7.85;1:15:-1.05;1:17:-2.97;1:18:-3.68;1:19:-6.45",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,7R)-7-isopropyl-4-methyloxepan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,7R)-7-isopropyl-4-methyloxepan-2-one",
            "MetaCyc: CPD-10108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 124.0,
        "deltagerr": 1.22,
        "formula": "C10H18O2",
        "id": "cpd22561",
        "inchikey": "GGAXPLCKKANQED-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "(4S,7R)-7-isopropyl-4-methyloxepan-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.05",
        "smiles": "CC(C)[C@H]1CC[C@H](C)CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "terpentecin",
        "abstract_compound": null,
        "aliases": [
            "Name: terpentecin",
            "MetaCyc: CPD-10115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.11,
        "deltagerr": 3.89,
        "formula": "C20H28O6",
        "id": "cpd22562",
        "inchikey": "ISTOHHFNKVUOKP-HYPWIQCWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "terpentecin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.81;1:24:13.03",
        "pkb": "1:22:-3.36;1:23:-9.37;1:24:-3.62;1:25:-8.13;1:26:-4.28",
        "smiles": "CC1=CCCC2[C@]1(C)C(=O)C(O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@]1(C(=O)C=O)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-deoxyATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-deoxyATP; 3'-deoxyadenosine 5'-triphosphate; cordycepin-5'-triphosphate",
            "MetaCyc: CPD-10118"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -508.53,
        "deltagerr": 0.87,
        "formula": "C10H13N5O12P3",
        "id": "cpd22563",
        "inchikey": "NLIHPCYXRYQPSD-BAJZRUMYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "3'-deoxyATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.56;1:18:7.42;1:19:1.55;1:21:3.29;1:23:0.90",
        "pkb": "1:12:4.93;1:13:-7.46;1:14:-1.05;1:16:-3.43",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-amino-2'-deoxyATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-amino-2'-deoxyATP",
            "MetaCyc: CPD-10120"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -628.73,
        "deltagerr": 3.07,
        "formula": "C10H14N6O12P3",
        "id": "cpd22564",
        "inchikey": "JFVJZFMWJVSZNC-KVQBGUIXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "2'-amino-2'-deoxyATP",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.98;1:19:7.52;1:20:1.56;1:22:3.30;1:24:1.06",
        "pkb": "1:13:0.41;1:14:6.73;1:15:-5.46;1:17:-3.24",
        "smiles": "Nc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O3)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-amino-3'-dTTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-amino-3'-dTTP; 3'-amino-3'-deoxyTTP",
            "MetaCyc: CPD-10121"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -572.51,
        "deltagerr": 1.28,
        "formula": "C10H16N3O13P3",
        "id": "cpd22565",
        "inchikey": "FGYGYHFEBIMMKO-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "3'-amino-3'-dTTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.03;1:16:2.53;1:17:7.41;1:19:3.30;1:21:0.90",
        "pkb": "1:11:9.12;1:14:-4.82;1:24:-6.16",
        "smiles": "Cc1cn([C@H]2C[C@H]([NH3+])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PAN-5'-P",
        "abstract_compound": null,
        "aliases": [
            "Name: PAN-5'-P; puromycin aminonucleoside 5'-monophosphate",
            "MetaCyc: CPD-10127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.83,
        "deltagerr": 2.27,
        "formula": "C12H21N6O6P",
        "id": "cpd22566",
        "inchikey": "INXXRNBDPBDNHK-QWZOQRNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "PAN-5'-P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.99;1:20:1.29;1:22:6.21",
        "pkb": "1:13:9.19;1:15:7.16;1:16:0.21;1:17:3.44;1:19:-3.68;1:24:-6.38",
        "smiles": "CN(C)C1NC=[NH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "puromycin aminonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: puromycin aminonucleoside",
            "MetaCyc: CPD-10128"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 204.96,
        "deltagerr": 2.28,
        "formula": "C12H22N6O3",
        "id": "cpd22567",
        "inchikey": "DSSTVWUKGOEEFW-QWZOQRNMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "puromycin aminonucleoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:17.82;1:19:14.64;1:20:12.98",
        "pkb": "1:13:8.90;1:15:7.31;1:16:0.22;1:17:3.41;1:19:-2.97;1:20:-3.68;1:21:-6.38",
        "smiles": "CN(C)C1NC=[NH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A 201A",
        "abstract_compound": null,
        "aliases": [
            "Name: A 201A; antibiotic A 201A",
            "MetaCyc: CPD-10130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 218.72,
        "deltagerr": 3.37,
        "formula": "C37H50N6O14",
        "id": "cpd22568",
        "inchikey": "HELPZWNRUYNCJQ-QWJSOBSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.0,
        "name": "A 201A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:15.13;1:45:13.71;1:46:12.94;1:47:12.41;1:48:11.88",
        "pkb": "1:38:3.65;1:39:-7.62;1:40:-1.12;1:45:-3.69;1:46:-3.82;1:47:-3.99;1:48:-3.95",
        "smiles": "CO/C(COC1OC(C)C(OC)C(OC)C1O)=C1\\OC(Oc2ccc(/C=C(\\C)C(=O)NC3C(CO)OC(n4cnc5c(N(C)C)ncnc54)C3O)cc2)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chryscandin",
        "abstract_compound": null,
        "aliases": [
            "Name: chryscandin",
            "MetaCyc: CPD-10131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.23,
        "deltagerr": 1.35,
        "formula": "C20H23N7O6",
        "id": "cpd22569",
        "inchikey": "TXYMIIPGRTXESZ-JDZCFQESSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "chryscandin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:12.29;1:28:13.06;1:30:3.03",
        "pkb": "1:21:8.03;1:23:4.00;1:24:-7.46;1:25:-1.05;1:28:-3.70",
        "smiles": "COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](C(=O)[O-])O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one; 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone; A factor; A-Factor; A-Factor (lactone); A-Factor (streptomyces); A-factor (lactone); A-factor (streptomyces)",
            "MetaCyc: CPD-10135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.89,
        "deltagerr": 1.06,
        "formula": "C13H22O4",
        "id": "cpd22570",
        "inchikey": "REAWNMHCBIUKLZ-RWANSRKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.26;1:14:15.70",
        "pkb": "1:14:-2.65;1:15:-7.96;1:16:-7.03",
        "smiles": "CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-N-methyl-L-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-N-methyl-L-glucosamine",
            "MetaCyc: CPD-10137"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -393.97,
        "deltagerr": 1.67,
        "formula": "C16H27N4O15P2",
        "id": "cpd22571",
        "inchikey": "CIGMWJSHHWGAQO-PWQKZPJYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "CDP-N-methyl-L-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.91;1:23:13.03;1:24:14.54;1:25:12.40;1:28:3.09;1:30:1.69",
        "pkb": "1:18:8.56;1:19:4.33;1:22:-3.63;1:23:-3.66;1:24:-3.51;1:25:-3.79",
        "smiles": "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(1S,4R)-limonene-1,2- epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1S,4R)-limonene-1,2- epoxide",
            "MetaCyc: CPD-10139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd22572",
        "inchikey": "CCEFMUBVSUDRLG-BBBLOLIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-(1S,4R)-limonene-1,2- epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.22",
        "smiles": "C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(1R,4R)-limonene-1,2- epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1R,4R)-limonene-1,2- epoxide",
            "MetaCyc: CPD-10140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd22573",
        "inchikey": "CCEFMUBVSUDRLG-KXUCPTDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-(1R,4R)-limonene-1,2- epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.22",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C)O[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-(1S,4S)-limonene-1,2- epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(1S,4S)-limonene-1,2- epoxide",
            "MetaCyc: CPD-10141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd22574",
        "inchikey": "CCEFMUBVSUDRLG-AEJSXWLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-(1S,4S)-limonene-1,2- epoxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-4.22",
        "smiles": "C=C(C)[C@H]1CC[C@]2(C)O[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-(1R,4S)-limonene-1,2- epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(1R,4S)-limonene-1,2- epoxide",
            "MetaCyc: CPD-10142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.16,
        "deltagerr": 3.73,
        "formula": "C10H16O",
        "id": "cpd22575",
        "inchikey": "CCEFMUBVSUDRLG-LPEHRKFASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-(1R,4S)-limonene-1,2- epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-4.22",
        "smiles": "C=C(C)[C@H]1CC[C@@]2(C)O[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formamidine disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: formamidine disulfide",
            "MetaCyc: CPD-10146"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -4.03,
        "deltagerr": 3.09,
        "formula": "C2H8N4S2",
        "id": "cpd22576",
        "inchikey": "GJLUFTKZCBBYMV-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "formamidine disulfide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:9.30;1:5:8.54",
        "smiles": "NC(=[NH2+])SSC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guanidinodeoxy-scyllo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: guanidinodeoxy-scyllo-inositol",
            "MetaCyc: CPD-10149"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.92,
        "deltagerr": 2.37,
        "formula": "C7H16N3O5",
        "id": "cpd22577",
        "inchikey": "LXQDZCCPYLOHOJ-OAVICHNKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "guanidinodeoxy-scyllo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.08;1:12:12.42;1:13:13.80;1:14:14.61;1:15:15.40",
        "pkb": "1:8:-3.78;1:10:10.49;1:11:-3.59;1:12:-3.59;1:13:-3.64;1:14:-3.64;1:15:-3.65",
        "smiles": "NC(N)=[NH+]C1[C@H](O)C(O)C(O)C(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxyguanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxyguanidine",
            "MetaCyc: CPD-10150"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -5.62,
        "deltagerr": 3.25,
        "formula": "CH6N3O",
        "id": "cpd22578",
        "inchikey": "WFBHRSAKANVBKH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "hydroxyguanidine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.11;1:3:19.11;1:5:13.55",
        "pkb": "1:3:-5.23;1:4:7.64",
        "smiles": "NC(N)=[NH+]O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxystreptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxystreptamine",
            "MetaCyc: CPD-10152"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 29.05,
        "deltagerr": 1.82,
        "formula": "C6H16N2O3",
        "id": "cpd22579",
        "inchikey": "FEKVBGUMJMUMFQ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "4-deoxystreptamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.12;1:10:14.09;1:11:13.31",
        "pkb": "1:7:9.05;1:8:7.27;1:9:-3.19;1:10:-3.27;1:11:-3.44",
        "smiles": "[NH3+]C1CC(O)C(O)C([NH3+])C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe(II)-NA",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(II)-NA; Fe(II)-nicotianamine; Fe2+ -NA",
            "AraCyc: CPD-10157",
            "CornCyc: CPD-10157",
            "MetaCyc: CPD-10157",
            "PlantCyc: CPD-10157",
            "PoplarCyc: CPD-10157"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.4,
        "deltagerr": 1.8,
        "formula": "C12H20FeN3O6",
        "id": "cpd22580",
        "inchikey": "JIBPFVLGFJYRFE-IWKQBAGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.161,
        "name": "Fe(II)-NA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:2.24;1:18:1.64;1:20:1.05;2:1:5.46",
        "pkb": "1:13:8.02;1:14:10.22;1:15:5.97",
        "smiles": "[Fe+2].[NH3+][C@@H](CC[NH2+][C@@H](CCN1CCC1C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4aS,8aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,4aS,8aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene; (8S,9S,10S)-8,10-dimethyl-1-octalin",
            "MetaCyc: CPD-10160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.75,
        "deltagerr": 3.54,
        "formula": "C12H20",
        "id": "cpd22581",
        "inchikey": "HDVGBFCTHLFNEE-ASKATJPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "(1S,4aS,8aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[C@H]1CCC[C@@]2(C)CCC=CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexanoyl-1,3,6,8-tetrahydroxy-9,10-anthraquinone; 2-hexanoyl-1,3,6,8-tetrahydroxy-9,10-anthraquinone; Norsolorinate; Norsolorinic acid; hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone; hexanoyl-1,3,6,8-tetrahydroxyanthraquinone; norsolorinate; norsolorinic acid",
            "KEGG: C20452",
            "MetaCyc: CPD-10162"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.22,
        "deltagerr": 5.56,
        "formula": "C20H17O7",
        "id": "cpd22582",
        "inchikey": "XIJDBHLQUYAZJI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.33;1:18:6.72;1:19:8.95;1:20:7.33;1:22:17.14",
        "pkb": "1:15:-8.49;1:16:-7.32;1:17:-5.76;1:18:-7.07;1:19:-4.59;1:20:-5.90;1:27:-7.89",
        "smiles": "CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1'S)-averantin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1'S)-Averantin; (1'S)-averantin; 1,3,6,8-Tetrahydroxy-[(1S)-2-hydroxyhexyl]-9,10-anthraquinone; 1,3,6,8-tetrahydroxy-[(1S)-2-hydroxyhexyl]-9,10-anthraquinone",
            "KEGG: C20499",
            "MetaCyc: CPD-10163"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.74,
        "deltagerr": 5.56,
        "formula": "C20H19O7",
        "id": "cpd22583",
        "inchikey": "WGPOPPKSQRZUTP-LBPRGKRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "(1'S)-averantin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.86;1:18:7.18;1:19:9.57;1:20:7.85;1:27:14.41",
        "pkb": "1:15:-8.34;1:16:-7.48;1:17:-5.36;1:18:-6.67;1:19:-4.66;1:20:-5.97;1:27:-3.33",
        "smiles": "CCCCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1'S,5'S)-hydroxyaverantin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1'S,5'S)-5'-Hydroxyaverantin; (1'S,5'S)-Hydroxyaverantin; (1'S,5'S)-hydroxyaverantin",
            "KEGG: C20500",
            "MetaCyc: CPD-10164"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.09,
        "deltagerr": 5.56,
        "formula": "C20H19O8",
        "id": "cpd22584",
        "inchikey": "GGNDESPZSKTNHV-UFBFGSQYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "(1'S,5'S)-hydroxyaverantin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.86;1:18:7.18;1:19:9.57;1:20:7.85;1:27:14.41;1:28:17.68",
        "pkb": "1:15:-8.34;1:16:-7.48;1:17:-5.36;1:18:-6.67;1:19:-4.66;1:20:-5.97;1:27:-3.33;1:28:-1.63",
        "smiles": "C[C@H](O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1'S,5'R)-hydroxyaverantin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1'S,5'R)-hydroxyaverantin",
            "MetaCyc: CPD-10165"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -218.71,
        "deltagerr": 3.35,
        "formula": "C20H19O8",
        "id": "cpd22585",
        "inchikey": "GGNDESPZSKTNHV-MYIOLCAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "(1'S,5'R)-hydroxyaverantin",
        "notes": [
            "GC"
        ],
        "pka": "1:21:17.68;1:22:7.18;1:23:14.41;1:24:8.86;1:25:7.85;1:28:9.57",
        "pkb": "1:21:-1.63;1:22:-6.67;1:23:-3.33;1:24:-5.36;1:25:-5.97;1:26:-7.48;1:27:-8.34;1:28:-4.66",
        "smiles": "CC(O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-ketoaverantin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,6,8-Tetrahydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]anthracene-9,10-dione; 5'-Oxoaverantin; 5'-ketoaverantin; 5'-oxoaverantin",
            "KEGG: C20502",
            "MetaCyc: CPD-10166"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.91,
        "deltagerr": 5.56,
        "formula": "C20H17O8",
        "id": "cpd22586",
        "inchikey": "JJDSVOQKAOJVOK-LBPRGKRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "5'-ketoaverantin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.86;1:18:7.18;1:19:9.57;1:20:7.85;1:26:19.64;1:27:14.41",
        "pkb": "1:16:-7.83;1:17:-5.36;1:18:-6.67;1:19:-4.66;1:20:-5.97;1:27:-3.33;1:28:-7.13",
        "smiles": "CC(=O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1'S,5'S)-averufin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1'S,5'S)-Averufin; (1'S,5'S)-averufin",
            "KEGG: C20574",
            "MetaCyc: CPD-10167"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H15O7",
        "id": "cpd22587",
        "inchikey": "RYFFZJHGQCKWMV-YUNKPMOVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "(1'S,5'S)-averufin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.00;1:18:7.16;1:19:7.84",
        "pkb": "1:15:-8.36;1:16:-7.50;1:17:-5.36;1:18:-6.67;1:19:-5.51;1:20:-5.34;1:26:-4.30",
        "smiles": "C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc([O-])cc1C3=O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxyversicolorone",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxyversicolorone",
            "MetaCyc: CPD-10168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -211.87,
        "deltagerr": 4.11,
        "formula": "C20H16O8",
        "id": "cpd22588",
        "inchikey": "JGXCLZAVTLWCBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "hydroxyversicolorone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.60;1:22:7.21;1:23:9.02;1:26:7.97;1:27:11.82",
        "pkb": "1:21:-7.27;1:22:-6.67;1:23:-5.36;1:26:-5.47;1:27:-4.24;1:28:-5.03",
        "smiles": "CC(=O)CCC1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)OC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "versicolorone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,6,8-tetrahydroxy-2-[(2S)-1-hydroxy-5-oxohexan-2-yl]anthracene-5,10-dione; versicolorone",
            "MetaCyc: CPD-10169"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -210.69,
        "deltagerr": 3.32,
        "formula": "C20H17O8",
        "id": "cpd22589",
        "inchikey": "HORUZDQRRJSTED-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "versicolorone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.64;1:21:15.42;1:23:7.54;1:24:9.24;1:25:6.92;1:27:8.59",
        "pkb": "1:21:-2.70;1:22:-7.13;1:23:-6.67;1:24:-5.36;1:25:-6.72;1:26:-7.83;1:27:-5.41",
        "smiles": "CC(=O)CCC(CO)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(2S,3S)-2,4,6,8-tetrahydroxy-5,10-dioxo-5,10-dihydroanthra[2,3-b]furan-3-yl]ethyl acetate; 3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione; anthra(2,3-b)furan-5,10-dione, 3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxy-; versiconal hemiacetal acetate",
            "MetaCyc: CPD-10170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -258.77,
        "deltagerr": 4.13,
        "formula": "C20H16O9",
        "id": "cpd22590",
        "inchikey": "DYJNRRXQVSJBAA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:22:7.21;1:23:9.02;1:26:7.97;1:27:11.81",
        "pkb": "1:21:-6.88;1:22:-6.67;1:23:-5.36;1:24:-7.60;1:25:-8.38;1:26:-5.47;1:27:-4.24;1:29:-5.02",
        "smiles": "CC(=O)OCCC1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)OC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "versiconal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-2,4,6,8-tetrahydroxy-3-(2-hydroxyethyl)anthra[2,3-b]furan-5,10-dione; versiconal",
            "MetaCyc: CPD-10171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.32,
        "deltagerr": 4.13,
        "formula": "C18H14O8",
        "id": "cpd22591",
        "inchikey": "CMMJVRKBQZHKPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "versiconal",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.95;1:20:7.29;1:21:9.10;1:24:8.34;1:25:11.80",
        "pkb": "1:19:-2.39;1:20:-6.67;1:21:-5.36;1:22:-7.50;1:23:-8.36;1:24:-5.19;1:25:-4.25;1:26:-5.02",
        "smiles": "O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)C(CCO)C(O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-Anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-4-hydroxy-3-[1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl]butyl acetate; 9,10-Anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-; 9,10-anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-; versiconol acetate",
            "MetaCyc: CPD-10172"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.59,
        "deltagerr": 3.35,
        "formula": "C20H17O9",
        "id": "cpd22592",
        "inchikey": "BWYUKBCRHDFWFF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "9,10-Anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.42;1:23:7.54;1:24:9.24;1:25:6.92;1:27:8.59",
        "pkb": "1:21:-2.70;1:22:-6.87;1:23:-6.67;1:24:-5.36;1:25:-6.72;1:26:-7.58;1:27:-5.41;1:28:-8.36",
        "smiles": "CC(=O)OCCC(CO)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-anthracenedione, 1,3,6,8-tetrahydroxy-2-(3-hydroxy-1-(hydroxymethyl)propyl)-, (-)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,6,8-tetrahydroxy-3-[(2S)-1,4-dihydroxybutan-2-yl]anthracene-5,10-dione; 9,10-anthracenedione, 1,3,6,8-tetrahydroxy-2-(3-hydroxy-1-(hydroxymethyl)propyl)-, (-)-; versiconol",
            "MetaCyc: CPD-10174"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -220.14,
        "deltagerr": 3.34,
        "formula": "C18H15O8",
        "id": "cpd22593",
        "inchikey": "ZLIRCPWCWHTYNP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "9,10-anthracenedione, 1,3,6,8-tetrahydroxy-2-(3-hydroxy-1-(hydroxymethyl)propyl)-, (-)-",
        "notes": [
            "GC"
        ],
        "pka": "1:19:16.06;1:20:15.29;1:21:7.19;1:22:8.85;1:23:7.88;1:25:9.52",
        "pkb": "1:19:-2.38;1:20:-2.72;1:21:-6.67;1:22:-5.36;1:23:-6.43;1:24:-7.47;1:25:-5.12;1:26:-8.33",
        "smiles": "O=C1c2cc([O-])cc(O)c2C(=O)c2c1cc(O)c(C(CO)CCO)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Versicolorin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Versicolorin B; Versicolorin C; anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-4,6,8-trihydroxy-, (3aR,12aS)-rel-; anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-4,6,8-trihydroxy-, (3aS,12aR)-; anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-4,6,8-trihydroxy-, (3aS-cis)-; anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-4,6,8-trihydroxy-, cis-(+-)-; versicolorin B",
            "KEGG: C20575",
            "MetaCyc: CPD-10175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -176.28,
        "deltagerr": 4.65,
        "formula": "C18H12O7",
        "id": "cpd22594",
        "inchikey": "BABJNKGTTYCTOO-ULCDLSAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "Versicolorin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.10;1:18:7.29;1:19:8.34",
        "pkb": "1:15:-8.36;1:16:-7.50;1:17:-5.36;1:18:-6.67;1:19:-5.19;1:20:-5.31;1:23:-4.25",
        "smiles": "O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2CCO[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 3a,12a-dihydro-4,6,8-trihydroxy-, (3aS-cis)-",
        "abstract_compound": null,
        "aliases": [
            "Name: Versicolorin A; anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 3a,12a-dihydro-4,6,8-trihydroxy-, (3aS-cis)-; versicolorin; versicolorin A",
            "KEGG: C20583",
            "MetaCyc: CPD-10176"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -157.02,
        "deltagerr": 4.75,
        "formula": "C18H9O7",
        "id": "cpd22595",
        "inchikey": "SJNDYXPJRUTLNW-ULCDLSAGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 3a,12a-dihydro-4,6,8-trihydroxy-, (3aS-cis)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.01;1:18:7.20;1:19:7.94",
        "pkb": "1:15:-8.36;1:16:-7.50;1:17:-5.36;1:18:-6.67;1:19:-5.48;1:20:-5.42;1:23:-4.65",
        "smiles": "O=C1c2cc([O-])cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2C=CO[C@@H]2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-nitrophenyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: p-nitrophenyl sulfate",
            "MetaCyc: CPD-10183"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4NO6S",
        "id": "cpd22596",
        "inchikey": "JBGHTSSFSSUKLR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "p-nitrophenyl sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:-2.79",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(OS(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetamide, N-(5-aminopentyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: acetamide, N-(5-aminopentyl)-; acetylcadaverine; monoacetylcadaverine",
            "MetaCyc: CPD-10194"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 127.31,
        "deltagerr": 0.76,
        "formula": "C7H17N2O",
        "id": "cpd22597",
        "inchikey": "RMOIHHAKNOFHOE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "acetamide, N-(5-aminopentyl)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.53",
        "pkb": "1:8:10.21;1:10:-1.42",
        "smiles": "CC(=O)NCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2,5-dimethyl-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxy-2,5-dimethylfuran-3(2H)-one; 4-hydroxy-2,5-dimethyl-3(2H)-furanone; CPD-10198; Dimethylhydroxy furanone; HDMF; furaneol (keto form)",
            "AraCyc: CPD-10198",
            "CornCyc: CPD-10198",
            "KEGG: C20717",
            "MetaCyc: CPD-10198",
            "PlantCyc: CPD-10198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.81,
        "deltagerr": 1.26,
        "formula": "C6H8O3",
        "id": "cpd22598",
        "inchikey": "INAXVXBDKKUCGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "4-hydroxy-2,5-dimethyl-3(2H)-furanone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:10.43;1:6:7.68",
        "pkb": "1:3:-4.93;1:6:-4.33;1:9:-8.32",
        "smiles": "CC1=C(O)C(=O)C(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ethyl-4-hydroxy-2-methyl-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ethyl-4-hydroxy-2-methyl-3(2H)-furanone; 2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone; 5-ethyl-4-hydroxy-5-methyl-3(2H)-furanone; EHMF; HEMF; homofuraneol",
            "AraCyc: CPD-10201",
            "CornCyc: CPD-10201",
            "MetaCyc: CPD-10201",
            "PlantCyc: CPD-10201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.15,
        "deltagerr": 0.89,
        "formula": "C7H10O3",
        "id": "cpd22599",
        "inchikey": "GWCRPYGYVRXVLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "2-ethyl-4-hydroxy-2-methyl-3(2H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.69;1:8:7.82",
        "pkb": "1:8:-4.28;1:9:-8.32;1:10:-4.93",
        "smiles": "CCC1OC(C)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone; EDHMF",
            "AraCyc: CPD-10206",
            "CornCyc: CPD-10206",
            "MetaCyc: CPD-10206",
            "PlantCyc: CPD-10206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.02,
        "deltagerr": 1.13,
        "formula": "C7H8O3",
        "id": "cpd22600",
        "inchikey": "CWXWDRXNERDGHE-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.90",
        "pkb": "1:8:-4.27;1:9:-9.74;1:10:-5.44",
        "smiles": "C/C=C1/OC(C)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-4-hydroxy-5-methyl-2-propylidene-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-4-hydroxy-5-methyl-2-propylidene-3(2H)-furanone; HMPDF",
            "AraCyc: CPD-10207",
            "CornCyc: CPD-10207",
            "MetaCyc: CPD-10207",
            "PlantCyc: CPD-10207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.17,
        "deltagerr": 1.15,
        "formula": "C8H10O3",
        "id": "cpd22601",
        "inchikey": "JPLUXSIYIQGVTD-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(2E)-4-hydroxy-5-methyl-2-propylidene-3(2H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.99",
        "pkb": "1:9:-4.23;1:10:-9.83;1:11:-5.45",
        "smiles": "CC/C=C1/OC(C)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone; BDHMF",
            "AraCyc: CPD-10208",
            "CornCyc: CPD-10208",
            "MetaCyc: CPD-10208",
            "PlantCyc: CPD-10208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.34,
        "deltagerr": 1.17,
        "formula": "C9H12O3",
        "id": "cpd22602",
        "inchikey": "JJPKPKGALPXILL-FNORWQNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.07",
        "pkb": "1:10:-4.20;1:11:-9.85;1:12:-5.45",
        "smiles": "CCC/C=C1/OC(C)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-butyl-4-hydroxy-5-methyl-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone; BHMF",
            "AraCyc: CPD-10209",
            "CornCyc: CPD-10209",
            "MetaCyc: CPD-10209",
            "PlantCyc: CPD-10209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.5,
        "deltagerr": 0.95,
        "formula": "C9H14O3",
        "id": "cpd22603",
        "inchikey": "NSQYDLCQAQCMGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "2-butyl-4-hydroxy-5-methyl-3(2H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.64;1:10:7.93",
        "pkb": "1:10:-4.21;1:11:-8.32;1:12:-4.93",
        "smiles": "CCCCC1OC(C)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-[[3-(acetylhydroxyamino)propyl]-amino]-2-hydroxy-2-[2-[3-[hydroxy(1-oxo-2-decenyl)amino]propyl]amino]-2-oxoethyl]-4-oxobutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-[[3-(acetylhydroxyamino)propyl]-amino]-2-hydroxy-2-[2-[3-[hydroxy(1-oxo-2-decenyl)amino]propyl]amino]-2-oxoethyl]-4-oxobutanoic acid; rhizobactin 1021",
            "MetaCyc: CPD-1021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -262.05,
        "deltagerr": 3.29,
        "formula": "C24H41N4O9",
        "id": "cpd22604",
        "inchikey": "WRSKPFYPBJAAEG-FMIVXFBMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "(E)-4-[[3-(acetylhydroxyamino)propyl]-amino]-2-hydroxy-2-[2-[3-[hydroxy(1-oxo-2-decenyl)amino]propyl]amino]-2-oxoethyl]-4-oxobutanoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:15.34;1:26:15.87;1:34:3.55;1:35:13.42;1:36:8.26;1:37:8.95",
        "pkb": "1:30:-1.89;1:31:-2.52;1:35:-4.15;1:36:-5.69;1:37:-5.51",
        "smiles": "CCCCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-5-methyl-2-propyl-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone; HMPF",
            "AraCyc: CPD-10210",
            "CornCyc: CPD-10210",
            "MetaCyc: CPD-10210",
            "PlantCyc: CPD-10210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.33,
        "deltagerr": 0.92,
        "formula": "C8H12O3",
        "id": "cpd22605",
        "inchikey": "DBYQGTLFSQKPCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "4-hydroxy-5-methyl-2-propyl-3(2H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.64;1:9:7.88",
        "pkb": "1:9:-4.24;1:10:-8.32;1:11:-4.93",
        "smiles": "CCCC1OC(C)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "furaneol (enol form)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dimethylfuran-3,4-diol; 3,4-dihydroxy-2,5-dimethylfuran; dimethylfuran-3,4-diol; furaneol (enol form)",
            "AraCyc: CPD-10211",
            "MetaCyc: CPD-10211",
            "PlantCyc: CPD-10211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.45,
        "deltagerr": 0.87,
        "formula": "C6H8O3",
        "id": "cpd22606",
        "inchikey": "IIGLVVZHSDZGOL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "furaneol (enol form)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.05;1:8:9.39",
        "pkb": "1:7:-6.76;1:8:-6.76;1:9:-2.51",
        "smiles": "Cc1oc(C)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methoxyfuraneol (keto form)",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-10213; methoxyfuraneol (keto form)",
            "AraCyc: CPD-10213",
            "MetaCyc: CPD-10213",
            "PlantCyc: CPD-10213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.16,
        "deltagerr": 1.34,
        "formula": "C7H10O3",
        "id": "cpd22607",
        "inchikey": "SIMKGHMLPVDSJE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "methoxyfuraneol (keto form)",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.09",
        "pkb": "1:8:-9.32;1:9:-6.24;1:10:-4.66",
        "smiles": "COC1=C(C)OC(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methoxyfuraneol (enol form)",
        "abstract_compound": null,
        "aliases": [
            "Name: mesifurane (enol form); methoxyfuraneol (enol form)",
            "AraCyc: CPD-10214",
            "MetaCyc: CPD-10214",
            "PlantCyc: CPD-10214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.75,
        "deltagerr": 1.54,
        "formula": "C7H10O3",
        "id": "cpd22608",
        "inchikey": "DFXVSSDSXIHULO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "methoxyfuraneol (enol form)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.72",
        "pkb": "1:8:-5.57;1:9:-5.19;1:10:-2.51",
        "smiles": "COc1c(C)oc(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dimethyl-4-hydroxy-3(2H)-furanone 6'O-malonyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dimethyl-4-hydroxy-3(2H)-furanone 6'O-malonyl-beta-D-glucopyranoside; 2,5-dimethyl-4-hydroxy-3(2H)-furanone beta-D-glucopyranoside; furaneol glucopyranoside",
            "AraCyc: CPD-10216",
            "MetaCyc: CPD-10216",
            "PlantCyc: CPD-10216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.27,
        "deltagerr": 1.57,
        "formula": "C12H18O8",
        "id": "cpd22609",
        "inchikey": "ZCBCXLRKTUDKOP-TUWMNXLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "2,5-dimethyl-4-hydroxy-3(2H)-furanone 6'O-malonyl-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.12;1:13:15.03;1:15:13.20;1:16:14.42;1:17:12.20",
        "pkb": "1:13:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:18:-4.94;1:19:-4.23;1:20:-6.41",
        "smiles": "CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-hydroxy-1-aminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-aminopropyl)hydroxylamine; N4-hydroxy-1-aminopropane",
            "MetaCyc: CPD-1022"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -32.39,
        "deltagerr": 0.62,
        "formula": "C3H11N2O",
        "id": "cpd22610",
        "inchikey": "ANASLDNQNLOBFE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "N4-hydroxy-1-aminopropane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.11",
        "pkb": "1:4:9.57;1:5:3.55;1:6:-2.31",
        "smiles": "[NH3+]CCCNO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-acetyl-N4-hydroxy-1-aminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-aminopropyl)-N-hydroxyacetamide; N4-acetyl-N4-hydroxy-1-aminopropane",
            "MetaCyc: CPD-1023"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -64.84,
        "deltagerr": 1.26,
        "formula": "C5H13N2O2",
        "id": "cpd22611",
        "inchikey": "GESGFMPICZBILN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "N4-acetyl-N4-hydroxy-1-aminopropane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:8.34",
        "pkb": "1:6:9.52;1:8:-7.10;1:9:-5.69",
        "smiles": "CC(=O)N(O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "34alpha-deoxy-rifamycin W",
        "abstract_compound": null,
        "aliases": [
            "Name: 34alpha-deoxy-rifamycin W",
            "MetaCyc: CPD-10242"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.15,
        "deltagerr": 3.55,
        "formula": "C35H44NO10",
        "id": "cpd22612",
        "inchikey": "VFGOUSMZKMNRLA-YTWIXNGZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.0,
        "name": "34alpha-deoxy-rifamycin W",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.78;1:38:15.31;1:39:14.84;1:41:14.44;1:42:13.98;1:43:7.78;1:44:5.64",
        "pkb": "1:38:-2.99;1:39:-2.99;1:41:-3.00;1:42:-3.00;1:43:-7.90;1:44:-6.30;1:46:-3.73",
        "smiles": "C/C1=C/C=C/C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)/C=C(\\C)C(=O)c2c([O-])c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z,Z)-9,12-Octadecadienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15E)-octadeca-9,12,15-trienoate; (9Z,12Z,15E)-octadecatrienoate; (9Z,12Z,15E)-octadecatrienoic acid; (Z,Z)-9,12-Octadecadienoic acid; 9Z,12Z,15E-octadecatrienoate; 9Z,12Z,15E-octadecatrienoic acid; linolenic acid (Z,Z,E)",
            "MetaCyc: CPD-10245"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.51,
        "deltagerr": 1.54,
        "formula": "C18H29O2",
        "id": "cpd22613",
        "inchikey": "DTOSIQBPPRVQHS-NSAMXNATSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "(Z,Z)-9,12-Octadecadienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.99",
        "pkb": "",
        "smiles": "CC/C=C/C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulfoquinovose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-6-sulfo-D-glucopyranose; 6-deoxy-6-sulfoglucose; 6-sulfo-D-quinovose; sulfoquinovose; sulphoquinovose",
            "MetaCyc: CPD-10247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -300.53,
        "deltagerr": 1.67,
        "formula": "C6H11O8S",
        "id": "cpd22614",
        "inchikey": "QFBWOLBPVQLZEH-GASJEMHNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "sulfoquinovose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.71;1:8:14.91;1:9:13.64;1:10:11.30;1:13:-1.30",
        "pkb": "1:7:-3.64;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:14:-4.39",
        "smiles": "O=S(=O)([O-])C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16:2-delta9,12-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-hexadeca-9,12-dienoyl-CoA; 16:2-delta9,12-CoA; 9,12-cis-hexadecadienoyl-CoA; 9z,12z-hexadecadienoyl-CoA",
            "CornCyc: CPD-10254",
            "MetaCyc: CPD-10254",
            "PlantCyc: CPD-10254"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.99,
        "deltagerr": 2.66,
        "formula": "C37H58N7O17P3S",
        "id": "cpd22615",
        "inchikey": "CQXSJFXWARGOBE-PCRJDALTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1001.0,
        "name": "16:2-delta9,12-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16:3-delta9,12,15-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z)-hexadeca-9,12,15-trienoyl-CoA; 16:3-delta9,12,15-CoA; 9,12,15-cis-hexadecatrienoyl-CoA; 9Z,12Z,15Z-hexadecatrienoyl-CoA; 9z,12z,15z-hexadecatrienoyl-CoA",
            "CornCyc: CPD-10255",
            "MetaCyc: CPD-10255",
            "PlantCyc: CPD-10255"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -148.39,
        "deltagerr": 2.79,
        "formula": "C37H56N7O17P3S",
        "id": "cpd22616",
        "inchikey": "JDKLSTJMXDRYAJ-PCRJDALTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 999.0,
        "name": "16:3-delta9,12,15-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "C=CC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-pentadecatrienyl resorcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-pentadecatrienyl resorcinol",
            "CornCyc: CPD-10256",
            "MetaCyc: CPD-10256",
            "PlantCyc: CPD-10256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 302.44,
        "deltagerr": 1.88,
        "formula": "C21H30O2",
        "id": "cpd22617",
        "inchikey": "OOXBEOHCOCMKAC-UTOQUPLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "5-pentadecatrienyl resorcinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.36;1:23:10.81",
        "pkb": "1:22:-5.67;1:23:-5.67",
        "smiles": "C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-pentadecatrienyl resorcinol-3-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-pentadecatrienyl resorcinol-3-methyl ether",
            "CornCyc: CPD-10257",
            "MetaCyc: CPD-10257",
            "PlantCyc: CPD-10257"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 325.76,
        "deltagerr": 1.89,
        "formula": "C22H32O2",
        "id": "cpd22618",
        "inchikey": "GKGSHNPKQBMHTD-AFJQJTPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "5-pentadecatrienyl resorcinol-3-methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:9.59",
        "pkb": "1:23:-5.72;1:24:-4.84",
        "smiles": "C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrosorgoleone",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrosorgoleone",
            "MetaCyc: CPD-10258",
            "PlantCyc: CPD-10258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.26,
        "deltagerr": 2.02,
        "formula": "C22H32O3",
        "id": "cpd22619",
        "inchikey": "WYDMSRWLWYJAPH-AFJQJTPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "dihydrosorgoleone",
        "notes": [
            "GC"
        ],
        "pka": "1:23:9.60;1:24:13.21",
        "pkb": "1:23:-6.05;1:24:-6.21;1:25:-4.82",
        "smiles": "C=CC/C=C\\C/C=C\\CCCCCCCc1cc(OC)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'-pentadecatriene]-p-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'-pentadecatriene]-p-benzoquinone; sorgoleone",
            "MetaCyc: CPD-10259",
            "PlantCyc: CPD-10259"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 2.96,
        "deltagerr": 2.4,
        "formula": "C22H29O4",
        "id": "cpd22620",
        "inchikey": "FGWRUVXUQWGLOX-AFJQJTPPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'-pentadecatriene]-p-benzoquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:24:5.52",
        "pkb": "1:24:-5.31;1:26:-4.94",
        "smiles": "C=CC/C=C\\C/C=C\\CCCCCCCC1=C([O-])C(=O)C=C(OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxy-stearoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-stearoyl-CoA; (3R)-3-hydroxyoctadecanoyl-CoA; (3R)-3-hydroxystearoyl-CoA; beta-hydroxystearoyl-CoA",
            "BiGG: 3hodcoa",
            "CornCyc: CPD-10261",
            "MetaCyc: CPD-10261",
            "PoplarCyc: CPD-10261",
            "SoyCyc: CPD-10261"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -142.05,
        "deltagerr": 2.53,
        "formula": "C39H66N7O18P3S",
        "id": "cpd22621",
        "inchikey": "WZMAIEGYXCOYSH-MKPUJKMASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1049.0,
        "name": "(3R)-3-hydroxy-stearoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:54:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16:1-delta9-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-hexadec-9-enoyl-CoA; 16:1-delta9-CoA; 9z-hexadecenoyl-CoA; cis-9-hexadecenoyl-CoA; palmitoleoyl coenzyme A; palmitoleoyl-CoA; palmitoleyl coenzyme A; palmitoleyl-CoA",
            "AraCyc: CPD-10269",
            "CornCyc: CPD-10269",
            "MetaCyc: CPD-10269",
            "PlantCyc: CPD-10269"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.01,
        "deltagerr": 2.55,
        "formula": "C37H60N7O17P3S",
        "id": "cpd22622",
        "inchikey": "QBYOCCWNZAOZTL-MDMKAECGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1003.0,
        "name": "16:1-delta9-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9E)-octadec-9-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9E)-octadec-9-enoyl-CoA; 18:1 trans-9; elaidoyl-CoA; oleoyl-CoA (trans); trans-octadec-9-enoyl-CoA",
            "MetaCyc: CPD-10270"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -104.69,
        "deltagerr": 2.67,
        "formula": "C39H64N7O17P3S",
        "id": "cpd22623",
        "inchikey": "XDUHQPOXLUAVEE-MBEFLBOUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1031.0,
        "name": "(9E)-octadec-9-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:49:-3.87",
        "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(hydroxyamino)-3-methylpentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxyamino)-3-methylpentanoate; N-Hydroxy-L-isoleucine; N-hydroxy-L-isoleucine",
            "KEGG: C20310",
            "MetaCyc: CPD-10271",
            "PlantCyc: CPD-10271"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -109.62,
        "deltagerr": 0.67,
        "formula": "C6H12NO3",
        "id": "cpd22624",
        "inchikey": "YEGAKLYOVHUQIJ-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "2-(hydroxyamino)-3-methylpentanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:4.67;1:10:15.71",
        "pkb": "1:4:2.76;1:10:-2.52",
        "smiles": "CC[C@H](C)[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dihydroxy-L-isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dihydroxy-L-isoleucine; N,N-dihydroxy-L-isoleucine",
            "KEGG: C20311",
            "MetaCyc: CPD-10272",
            "PlantCyc: CPD-10272"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.22,
        "deltagerr": 1.23,
        "formula": "C6H12NO4",
        "id": "cpd22625",
        "inchikey": "SCCQCCCXSLYFHJ-WHFBIAKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "N,N-dihydroxy-L-isoleucine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:4.10;1:10:15.07",
        "pkb": "1:4:-0.29;1:10:-2.67;1:11:-2.67",
        "smiles": "CC[C@H](C)[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-methylbutanal oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E,2S)-2-methylbutanal oxime; (E)-2-methylbutanal oxime",
            "MetaCyc: CPD-10273",
            "PlantCyc: CPD-10273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.2,
        "deltagerr": 3.18,
        "formula": "C5H11NO",
        "id": "cpd22626",
        "inchikey": "SEWWFHKIKWFJNV-WHEKYOLUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "(E)-2-methylbutanal oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:11.17",
        "pkb": "1:6:3.45",
        "smiles": "CC[C@H](C)/C=N/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-2-methylbutanal oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (1Z,2S)-2-methylbutanal oxime; (Z)-2-Methylbutanal oxime; (Z)-2-methylbutanal oxime",
            "KEGG: C20312",
            "MetaCyc: CPD-10274",
            "PlantCyc: CPD-10274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.2,
        "deltagerr": 3.18,
        "formula": "C5H11NO",
        "id": "cpd22627",
        "inchikey": "SEWWFHKIKWFJNV-YIWIKUPCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "(Z)-2-methylbutanal oxime",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.17",
        "pkb": "1:6:3.45",
        "smiles": "CC[C@H](C)/C=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylbutyronitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-methylbutanenitrile; (2S)-methylbutyronitrile; 2-methylbutyronitrile",
            "MetaCyc: CPD-10275",
            "PlantCyc: CPD-10275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.9,
        "deltagerr": 4.93,
        "formula": "C5H9N",
        "id": "cpd22628",
        "inchikey": "RCEJCSULJQNRQQ-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 83.0,
        "name": "2-methylbutyronitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC[C@H](C)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E,8E,10E)-docosapentaenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E,8E,10E)-docosapenta-2,4,6,8,10-enoate; (2E,4E,6E,8E,10E)-docosapentaenoate; (2E,4E,6E,8E,10E)-docosapentaenoic acid; docosa--2,4,6,8,10-pentaenoate",
            "MetaCyc: CPD-10282"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 362.17,
        "deltagerr": 2.12,
        "formula": "C22H33O2",
        "id": "cpd22629",
        "inchikey": "YEKFYCQGYMVFKR-MBFZXKRTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "(2E,4E,6E,8E,10E)-docosapentaenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:4.64",
        "pkb": "",
        "smiles": "CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-behenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-behenoyl-CoA; 3-oxo-docosanoyl-CoA",
            "AraCyc: CPD-10283",
            "MetaCyc: CPD-10283",
            "PlantCyc: CPD-10283"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -68.23,
        "deltagerr": 2.84,
        "formula": "C43H72N7O18P3S",
        "id": "cpd22630",
        "inchikey": "RKCOGGUHKPTOQJ-GNSUAQHMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1103.0,
        "name": "3-oxo-behenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:10.12;1:57:0.92;1:58:5.94;1:61:0.83;1:63:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1,6)-beta-galactobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,6)-beta-galactobiose; 6-O-beta-D-galactopyranosyl-beta-D-galactopyranose; beta-(1->6)-galactobiose; beta-D-galactopyranosyl-(1->6)-D-galactopyranose",
            "BrachyCyc: CPD-10299",
            "MetaCyc: CPD-10299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.41,
        "deltagerr": 0.55,
        "formula": "C12H22O11",
        "id": "cpd22631",
        "inchikey": "DLRVVLDZNNYCBX-JZSVMVJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "(1,6)-beta-galactobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.79;1:14:13.18;1:15:12.69;1:16:14.35;1:17:15.27;1:18:13.69;1:19:12.13;1:20:11.25",
        "pkb": "1:13:-2.98;1:14:-3.65;1:15:-3.65;1:16:-3.68;1:17:-3.68;1:18:-3.94;1:19:-3.95;1:20:-4.39",
        "smiles": "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-10301",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-10301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.59,
        "deltagerr": 1.48,
        "formula": "C10H19N5O5",
        "id": "cpd22632",
        "inchikey": "QCGCETFHYOEVAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.0,
        "name": "CPD-10301",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:1.89;1:7:14.17;1:18:3.48",
        "pkb": "1:8:8.41;1:14:-0.76;1:20:12.10",
        "smiles": "NC(=[NH2+])NCCCC(NC(=O)CC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trigalacturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: trigalacturonate",
            "BrachyCyc: CPD-10309",
            "MetaCyc: CPD-10309"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -614.47,
        "deltagerr": 4.13,
        "formula": "C18H21O18",
        "id": "cpd22633",
        "inchikey": "OJSLFVXSYWEYPC-KPCFHAMBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "trigalacturonate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.93;1:12:19.30;1:23:13.33;1:24:12.36;1:26:2.52;1:28:3.03;1:30:3.55;1:31:11.29",
        "pkb": "1:23:-3.95;1:24:-3.95;1:31:-4.40",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@@H](C(=O)[O-])O[C@H](O[C@H]3[C@@H](C(=O)[O-])OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "destruxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: destruxin B",
            "MetaCyc: CPD-10321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 346.66,
        "deltagerr": 6.78,
        "formula": "C30H51N5O7",
        "id": "cpd22634",
        "inchikey": "GNBHVMBELHWUIF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "destruxin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:18.76;1:24:19.62;1:31:15.24;1:32:12.56",
        "pkb": "1:37:-4.88;1:38:-3.51;1:40:-2.68;1:41:-4.25",
        "smiles": "CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-dicyclohexylcarbodiimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-dicyclohexylcarbodiimide; DCCD; N,N'-dicyclohexylcarbodiimide; carbodicyclohexylimide; carbodiimide, dicyclohexyl-; dicyclohexylcarbodiimide",
            "EcoCyc: CPD-10322",
            "MetaCyc: CPD-10322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22N2",
        "id": "cpd22635",
        "inchikey": "QOSSAOTZNIDXMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "1,3-dicyclohexylcarbodiimide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:2.80;1:15:-4.55",
        "smiles": "C(=NC1CCCCC1)=NC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bafilomycin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: bafilomycin A1",
            "MetaCyc: CPD-10325"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 349.21,
        "deltagerr": 4.6,
        "formula": "C35H58O9",
        "id": "cpd22636",
        "inchikey": "XDHNQDDQEHDUTM-JQWOJBOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "bafilomycin A1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:15.01;1:37:19.72;1:38:14.37;1:40:11.69",
        "pkb": "1:36:-2.93;1:37:-0.73;1:38:-3.04;1:39:-8.27;1:40:-4.25;1:41:-3.92;1:42:-5.14;1:44:-4.48",
        "smiles": "CO/C1=C\\C(C)=C\\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-fucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-fucopyranose; alpha-L-fucose",
            "BrachyCyc: CPD-10329",
            "EcoCyc: CPD-10329",
            "MetaCyc: CPD-10329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd22637",
        "inchikey": "SHZGCJCMOBCMKK-SXUWKVJYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "alpha-L-fucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.91;1:8:13.66;1:9:12.72;1:10:11.30",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.37",
        "smiles": "C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorophyll a'",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll a'",
            "MetaCyc: CPD-10334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H74N4O5",
        "id": "cpd22638",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 870.0,
        "name": "chlorophyll a'",
        "notes": [
            "GC"
        ],
        "pka": "1:61:13.89",
        "pkb": "1:60:-6.79;1:61:-3.28;1:62:-7.40",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(CC)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=C3[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(=C2)N3~1)[C@H](C(=O)OC)C5O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorophyll d",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll d",
            "MetaCyc: CPD-10335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H72N4O6",
        "id": "cpd22639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 872.0,
        "name": "chlorophyll d",
        "notes": [
            "GC"
        ],
        "pka": "1:50:12.58",
        "pkb": "1:59:-7.56;1:60:-6.65;1:61:-8.26;1:62:-7.12",
        "smiles": "CCc1c(C)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c(C)c(C=O)c3C=2)C=C2[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N2~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorophyll c1",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll c1",
            "MetaCyc: CPD-10336"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H30N4O5",
        "id": "cpd22640",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.0,
        "name": "chlorophyll c1",
        "notes": [
            "GC"
        ],
        "pka": "1:31:13.14;1:41:3.64",
        "pkb": "1:42:-8.19;1:43:-7.13",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(CC)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=c3c(/C=C/C(=O)[O-])c(C)c([nH]3~1)=C2)C(C(=O)OC)C5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorophyll c2",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll c2",
            "MetaCyc: CPD-10337"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H28N4O5",
        "id": "cpd22641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "chlorophyll c2",
        "notes": [
            "GC"
        ],
        "pka": "1:31:13.14;1:41:3.63",
        "pkb": "1:42:-8.19;1:43:-7.13",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(C=C)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=c3c(/C=C/C(=O)[O-])c(C)c([nH]3~1)=C2)C(C(=O)OC)C5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-cyclohexadiene-1,4-dione, 2,5-dibromo-3-methyl-6-(1-methylethyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-cyclohexadiene-1,4-dione, 2,5-dibromo-3-methyl-6-(1-methylethyl)-; 2,5-dibromo-3-isopropyl-6-methylbenzo-1,4-quinone; 2,5-dibromo-3-isopropyl-6-methylbenzoquinone; 2,5-dibromo-3-methyl-6-isopropyl-p-benzoquinone; 2,5-dibromo-6-isopropyl-3-methyl-1,4-benzoquinone; dibromothymoquinone",
            "MetaCyc: CPD-10338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10Br2O2",
        "id": "cpd22642",
        "inchikey": "GHHZELQYJPWSMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "2,5-cyclohexadiene-1,4-dione, 2,5-dibromo-3-methyl-6-(1-methylethyl)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iodonitrotetrazolium",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodonitro tetrazolium violet; Iodonitrotetrazolium; iodonitrotetrazolium",
            "MetaCyc: CPD-10339"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H13IN5O2",
        "id": "cpd22643",
        "inchikey": "YCMNFTXISHKEBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "iodonitrotetrazolium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-2.35",
        "smiles": "O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(I)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5,6-tetramethyl-p-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6-tetramethyl-p-benzoquinone; 2,3,5,6-tetramethylbenzoquinone; duroquinone; p-benzoquinone, 2,3,5,6-tetramethyl-; p-benzoquinone, tetramethyl-; tetramethyl-1,4-benzoquinone; tetramethyl-p-benzoquinone; tetramethyl-p-quinone; tetramethylquinone",
            "MetaCyc: CPD-10343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.13,
        "deltagerr": 2.37,
        "formula": "C10H12O2",
        "id": "cpd22644",
        "inchikey": "WAMKWBHYPYBEJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2,3,5,6-tetramethyl-p-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.43",
        "smiles": "CC1=C(C)C(=O)C(C)=C(C)C1=O",
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            "AraCyc: CPD-10359",
            "MetaCyc: CPD-10359",
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        "abbreviation": "curacin B",
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    {
        "abbreviation": "aeruginosin 98-b",
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            "MetaCyc: CPD-10378"
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    },
    {
        "abbreviation": "aeruginosin A",
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            "BrachyCyc: CPD-10379",
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        "abbreviation": "microginin 690",
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        "abbreviation": "bistratamide A",
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    {
        "abbreviation": "bistratamide B",
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        "abbreviation": "bistratamide E",
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    {
        "abbreviation": "dendroamide A",
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            "BrachyCyc: CPD-10393",
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        "abbreviation": "obyanamide",
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        "pka": "1:25:19.76;1:31:12.49;1:32:14.41",
        "pkb": "1:33:-1.11;1:37:-3.23;1:38:-4.76;1:40:-3.80",
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    },
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        "abbreviation": "nostocyclamide",
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            "BrachyCyc: CPD-10395",
            "MetaCyc: CPD-10395"
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        "pka": "1:21:10.51;1:22:9.32;1:25:9.91",
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    },
    {
        "abbreviation": "nostocyclamide M",
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            "BrachyCyc: CPD-10396",
            "MetaCyc: CPD-10396"
        ],
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        "abbreviation": "raocyclamide A",
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            "BrachyCyc: CPD-10398",
            "MetaCyc: CPD-10398"
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    },
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        "abbreviation": "raocyclamide B",
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        "aliases": [
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            "BrachyCyc: CPD-10399",
            "MetaCyc: CPD-10399"
        ],
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    },
    {
        "abbreviation": "tenuecyclamide A",
        "abstract_compound": null,
        "aliases": [
            "Name: tenuecyclamide A",
            "BrachyCyc: CPD-10401",
            "MetaCyc: CPD-10401"
        ],
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        "name": "tenuecyclamide A",
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        "pka": "1:20:9.23;1:21:10.31;1:22:9.78",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tenuecyclamide C",
        "abstract_compound": null,
        "aliases": [
            "Name: tenuecyclamide C",
            "BrachyCyc: CPD-10402",
            "MetaCyc: CPD-10402"
        ],
        "charge": 0,
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        "name": "tenuecyclamide C",
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    },
    {
        "abbreviation": "ulongamide F",
        "abstract_compound": null,
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            "Name: ulongamide F",
            "BrachyCyc: CPD-10404",
            "MetaCyc: CPD-10404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "ulongamide F",
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        "pka": "1:31:12.48;1:32:14.40;1:34:11.88",
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        "source": "Primary Database"
    },
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        "abbreviation": "symplostatin 1",
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        "aliases": [
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            "BrachyCyc: CPD-10406",
            "MetaCyc: CPD-10406"
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        "charge": 2,
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        "mass": 798.0,
        "name": "symplostatin 1",
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        "pka": "1:45:12.56;1:46:11.40",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "scyptolin A",
        "abstract_compound": null,
        "aliases": [
            "Name: scyptolin A",
            "BrachyCyc: CPD-10407",
            "MetaCyc: CPD-10407"
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        "mass": 980.0,
        "name": "scyptolin A",
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    },
    {
        "abbreviation": "schizopeptin 791",
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        "aliases": [
            "Name: schizopeptin 791",
            "BrachyCyc: CPD-10408",
            "MetaCyc: CPD-10408"
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        "mass": 791.0,
        "name": "schizopeptin 791",
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        "pkb": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-10414",
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        "aliases": [
            "Name: CPD-10414",
            "AraCyc: CPD-10414",
            "MetaCyc: CPD-10414",
            "PlantCyc: CPD-10414",
            "SoyCyc: CPD-10414"
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        "charge": 0,
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        "mass": 10000000.0,
        "name": "CPD-10414",
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        "pka": "1:16:13.95",
        "pkb": "1:16:-3.26;1:17:-4.87",
        "smiles": "*c1c(*)c(*)c([C@H]2Oc3c(*)c(*)c(*)c(*)c3C[C@H]2O)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gramicidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: gramicidin B",
            "BrachyCyc: CPD-10416",
            "MetaCyc: CPD-10416"
        ],
        "charge": 0,
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        "mass": 1841.0,
        "name": "gramicidin B",
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        "pka": "1:102:12.15;1:106:11.53;1:107:12.37;1:109:13.58;1:110:13.16;1:113:12.59;1:115:12.84;1:116:11.89",
        "pkb": "",
        "smiles": "CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gramicidin C",
        "abstract_compound": null,
        "aliases": [
            "Name: gramicidin C",
            "BrachyCyc: CPD-10417",
            "MetaCyc: CPD-10417"
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        "charge": 0,
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        "linked_compound": null,
        "mass": 1857.0,
        "name": "gramicidin C",
        "notes": [
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        ],
        "pka": "1:106:11.60;1:107:13.62;1:109:13.07;1:110:12.75;1:112:12.50;1:113:12.25;1:116:11.98;1:119:9.50",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "aeruginosin B",
        "abstract_compound": null,
        "aliases": [
            "Name: aeruginosin B",
            "BrachyCyc: CPD-10422",
            "MetaCyc: CPD-10422"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -101.36,
        "deltagerr": 4.67,
        "formula": "C14H10N3O5S",
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        "inchikey": "MAAJOYIJLQLODY-UHFFFAOYSA-M",
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        "mass": 333.0,
        "name": "aeruginosin B",
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        "pka": "1:18:4.25;1:20:-2.88",
        "pkb": "1:15:8.85;1:16:1.80",
        "smiles": "Cn1c2cc(=[NH2+])ccc-2nc2c(C(=O)[O-])cc(S(=O)(=O)[O-])cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-nitrobenzenesulfonate",
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        "aliases": [
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            "MetaCyc: CPD-10423"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4NO5S",
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        "mass": 203.0,
        "name": "m-nitrobenzenesulfonate",
        "notes": [
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        ],
        "pka": "1:12:-2.93",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-benzenedisulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-benzenedisulfonate; benzene-1,3-disulfonate; m-benzenedisulfonate; m-benzenedisulfonic acid",
            "MetaCyc: CPD-10428"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 1.7,
        "formula": "C6H4O6S2",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 238.0,
        "name": "1,3-benzenedisulfonate",
        "notes": [
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        "pka": "1:7:-3.30;1:10:-2.45",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-sulfophenyl)butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-sulfophenyl)butanoate; 2-(4-sulfophenyl)butyrate",
            "MetaCyc: CPD-10430"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -170.18,
        "deltagerr": 1.15,
        "formula": "C10H10O5S",
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        "inchikey": "UBOLIQIJRBLRGQ-UHFFFAOYSA-L",
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        "linked_compound": null,
        "mass": 244.0,
        "name": "2-(4-sulfophenyl)butyrate",
        "notes": [
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        "pka": "1:11:3.57;1:13:-2.06",
        "pkb": "",
        "smiles": "CCC(C(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EDS",
        "abstract_compound": null,
        "aliases": [
            "Name: EDS; ethane-1,2-disulfonate; ethanedisulfonate",
            "MetaCyc: CPD-10431"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -244.26,
        "deltagerr": 1.49,
        "formula": "C2H4O6S2",
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        "linked_compound": null,
        "mass": 190.0,
        "name": "EDS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-2.15;1:6:-1.45",
        "pkb": "",
        "smiles": "O=S(=O)([O-])CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "clomethiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: clomethiazole",
            "MetaCyc: CPD-10432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.69,
        "deltagerr": 1.35,
        "formula": "C6H8ClNS",
        "id": "cpd22681",
        "inchikey": "PCLITLDOTJTVDJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "clomethiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:3.18",
        "smiles": "Cc1ncsc1CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "propanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propanesulfonate; 1-propanesulfonic acid; propane-1-sulfonate; propanesulfonate",
            "MetaCyc: CPD-10435"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.16,
        "deltagerr": 0.77,
        "formula": "C3H7O3S",
        "id": "cpd22682",
        "inchikey": "KCXFHTAICRTXLI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "propanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:-1.06",
        "pkb": "",
        "smiles": "CCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-HADNT O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-HADNT O-glucoside; 2-hydroxylamino-4,6-dinitrotoluene-O-glucoside",
            "AraCyc: CPD-10448",
            "CornCyc: CPD-10448",
            "MetaCyc: CPD-10448",
            "PlantCyc: CPD-10448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O10",
        "id": "cpd22683",
        "inchikey": "FDHKZWGRIMCNIS-HENWMNBSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "2-HADNT O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.97;1:17:15.07;1:18:13.33;1:19:14.46;1:20:12.46",
        "pkb": "1:14:1.80;1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.97;1:25:-4.21;1:26:-4.99",
        "smiles": "Cc1c(NOC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-HADNT C-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-HADNT C-glucoside; 2-hydroxylamino-4,6-dinitrotoluene-C-glucoside; 2-hydroxylamino-4,6-dinitrotoluene-C3-glucoside",
            "AraCyc: CPD-10449",
            "CornCyc: CPD-10449",
            "MetaCyc: CPD-10449",
            "PlantCyc: CPD-10449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O10",
        "id": "cpd22684",
        "inchikey": "LQVHMKSGVVHSHF-DDSNRORXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "2-HADNT C-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.99;1:17:15.07;1:18:13.38;1:19:14.46;1:20:12.51;1:21:18.83",
        "pkb": "1:14:0.83;1:17:-2.98;1:18:-3.64;1:19:-3.65;1:20:-3.74;1:21:-3.13;1:26:-4.25",
        "smiles": "Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-NO-4,6-dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-NO-4,6-dinitrotoluene; 2-methyl-1,5-dinitro-3-nitrosobenzene; 2-nitroso-4,6-dinitrotoluene",
            "AraCyc: CPD-10451",
            "CornCyc: CPD-10451",
            "MetaCyc: CPD-10451",
            "PlantCyc: CPD-10451",
            "TS_Athaliana: met443_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N3O5",
        "id": "cpd22685",
        "inchikey": "CVKROUKPCDJVNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "2-NO-4,6-dinitrotoluene",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.32",
        "pkb": "1:11:-0.85",
        "smiles": "Cc1c(N=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ADNT glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ADNT glucoside; 2-amino-4,6-dinitrotoluene glucoside",
            "AraCyc: CPD-10452",
            "CornCyc: CPD-10452",
            "MetaCyc: CPD-10452",
            "PlantCyc: CPD-10452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O9",
        "id": "cpd22686",
        "inchikey": "CMGFICSLNOXZET-HENWMNBSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "2-ADNT glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.14;1:17:15.10;1:18:13.48;1:19:14.49;1:20:12.60",
        "pkb": "1:14:-2.89;1:17:-2.98;1:18:-3.65;1:19:-3.66;1:20:-3.78;1:25:-4.32",
        "smiles": "Cc1c(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-NO-2,6-dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-NO-2,6-dinitrotoluene; 4-nitroso-2,6-dinitrotoluene",
            "AraCyc: CPD-10453",
            "CornCyc: CPD-10453",
            "MetaCyc: CPD-10453",
            "PlantCyc: CPD-10453",
            "TS_Athaliana: met444_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N3O5",
        "id": "cpd22687",
        "inchikey": "CNEZUBNNRCSZMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "4-NO-2,6-dinitrotoluene",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.39",
        "pkb": "1:11:-0.67",
        "smiles": "Cc1c([N+](=O)[O-])cc(N=O)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-ADNT glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ADNT glucoside; 4-amino-2,6-dinitrotoluene glucoside",
            "AraCyc: CPD-10456",
            "CornCyc: CPD-10456",
            "MetaCyc: CPD-10456",
            "PlantCyc: CPD-10456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O9",
        "id": "cpd22688",
        "inchikey": "YGGQRUODYYKCTL-HENWMNBSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.0,
        "name": "4-ADNT glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.28;1:17:15.10;1:18:13.48;1:19:14.49;1:20:12.60",
        "pkb": "1:14:-2.21;1:17:-2.98;1:18:-3.65;1:19:-3.66;1:20:-3.78;1:25:-4.32",
        "smiles": "Cc1c([N+](=O)[O-])cc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-HADNT C-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-HADNT C-glucoside; 4-hydroxylamino-2,6-dinitrotoluene 3C-glucoside; 4-hydroxylamino-2,6-dinitrotoluene C-glucoside",
            "AraCyc: CPD-10458",
            "CornCyc: CPD-10458",
            "MetaCyc: CPD-10458",
            "PlantCyc: CPD-10458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O10",
        "id": "cpd22689",
        "inchikey": "PQZHEDVVKNTFII-DDSNRORXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "4-HADNT C-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:11.18;1:17:15.07;1:18:13.38;1:19:14.46;1:20:12.52;1:21:18.86",
        "pkb": "1:14:1.48;1:17:-2.98;1:18:-3.64;1:19:-3.65;1:20:-3.74;1:21:-3.12;1:26:-4.25",
        "smiles": "Cc1c([N+](=O)[O-])cc(NO)c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-HADNT O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-HADNT O-glucoside; 4-hydroxylamino-2,6-dinitrotoluene-O-glucoside",
            "AraCyc: CPD-10460",
            "CornCyc: CPD-10460",
            "MetaCyc: CPD-10460",
            "PlantCyc: CPD-10460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O10",
        "id": "cpd22690",
        "inchikey": "YBIKXELGQAEZAC-HENWMNBSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "4-HADNT O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:11.15;1:17:15.07;1:18:13.33;1:19:14.46;1:20:12.48",
        "pkb": "1:14:2.45;1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.97;1:25:-4.21;1:26:-4.99",
        "smiles": "Cc1c([N+](=O)[O-])cc(NOC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-10464",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-10464",
            "MetaCyc: CPD-10464"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H64N4O33R2",
        "id": "cpd22691",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-10464",
        "notes": [
            "GC"
        ],
        "pka": "1:45:11.94;1:46:12.38;1:47:12.74;1:48:13.18;1:66:1.89;1:68:2.73;1:70:2.35;1:72:3.20",
        "pkb": "",
        "smiles": "*O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O[C@H](CO)[C@@H](O)[C@@H]4O[C@@](O*)(C(=O)[O-])C[C@H](O)[C@H]4NC(C)=O)(C(=O)[O-])C[C@H](O)[C@H]3NC(C)=O)(C(=O)[O-])C[C@H](O)[C@H]2NC(C)=O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-10465",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-10465",
            "MetaCyc: CPD-10465"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H66N4O34R2",
        "id": "cpd22692",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-10465",
        "notes": [
            "GC"
        ],
        "pka": "1:47:11.95;1:48:12.75;1:49:13.18;1:50:12.38;1:68:1.90;1:70:2.35;1:72:3.21;1:74:2.74",
        "pkb": "",
        "smiles": "*O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O[C@H](CO)[C@@H](O)[C@@H]4O[C@@](O*)(C(=O)[O-])C[C@H](O)[C@H]4NC(C)=O)(C(=O)[O-])C[C@H](O)[C@H]3NC(C)=O)(C(=O)[O-])C[C@H](O)[C@H]2NC(C)=O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethanethiol",
        "abstract_compound": null,
        "aliases": [
            "Name: ethanethiol; ethyl-mercaptan",
            "MetaCyc: CPD-10467",
            "SoyCyc: CPD-10467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.29,
        "deltagerr": 0.85,
        "formula": "C2H6S",
        "id": "cpd22693",
        "inchikey": "DNJIEGIFACGWOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 62.0,
        "name": "ethanethiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:10.23",
        "pkb": "",
        "smiles": "CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-4-methylthiobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-(methylsulfanyl)butanoate; 2-hydroxy-4-methylthiobutanoate; 2-hydroxy-4-methylthiobutyrate; 4-methylthio-2-hydroxybutanoate; 4-methylthio-2-hydroxybutyrate",
            "MetaCyc: CPD-10468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -23.72,
        "deltagerr": 0.99,
        "formula": "C5H9O3S",
        "id": "cpd22694",
        "inchikey": "ONFOSYPQQXJWGS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "2-hydroxy-4-methylthiobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.26;1:7:4.03",
        "pkb": "1:6:-3.81",
        "smiles": "CSCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-dimethylsulfonio-2-hydroxybutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-dimethylsulfonio-2-hydroxybutanoate; 4-dimethylsulfonio-2-hydroxybutyrate; dimethylsulfonio-2-hydroxybutanoate; dimethylsulfonio-2-hydroxybutyrate",
            "MetaCyc: CPD-10470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.68,
        "deltagerr": 2.08,
        "formula": "C6H12O3S",
        "id": "cpd22695",
        "inchikey": "BEBZGOSIJCIAKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "4-dimethylsulfonio-2-hydroxybutyrate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.17;1:8:3.77",
        "pkb": "1:7:-3.85",
        "smiles": "C[S+](C)CCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMSP-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: DMSP-amine; dimethylsulfoniopropanoate-amine; dimethylsulfoniopropionate-amine",
            "MaizeCyc: CPD-10471",
            "MetaCyc: CPD-10471",
            "PlantCyc: CPD-10471"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 13.21,
        "deltagerr": 2.09,
        "formula": "C5H15NS",
        "id": "cpd22696",
        "inchikey": "XTPSFJKQTTVFCK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "DMSP-amine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:10.09",
        "smiles": "C[S+](C)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dimethylsulfoniopropionaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dimethylsulfoniopropionaldehyde; DMSP-aldehyde",
            "AraCyc: CPD-10472",
            "CornCyc: CPD-10472",
            "MaizeCyc: CPD-10472",
            "MetaCyc: CPD-10472",
            "PlantCyc: CPD-10472"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -12.56,
        "deltagerr": 2.08,
        "formula": "C5H11OS",
        "id": "cpd22697",
        "inchikey": "OISJAAYQHIBAQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "3-dimethylsulfoniopropionaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.10",
        "pkb": "1:6:-7.03",
        "smiles": "C[S+](C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMSP-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: DMSP-CoA; dimethylsulfoniopropioyl-CoA",
            "MetaCyc: CPD-10473"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -764.34,
        "deltagerr": 4.12,
        "formula": "C26H41N7O17P3S2",
        "id": "cpd22698",
        "inchikey": "MVWHJSIFNIUPBH-ZMHDXICWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 883.0,
        "name": "DMSP-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:36:-3.87",
        "smiles": "C[S+](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24R)-cholest-5-ene-3-beta,7-alpha,24-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-cholest-5-ene-3-beta,7-alpha,24-triol; (24R)-cholest-5-ene-3beta,7alpha,24-triol",
            "MetaCyc: CPD-10481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.31,
        "deltagerr": 6.87,
        "formula": "C27H46O3",
        "id": "cpd22699",
        "inchikey": "ZNCHPOYZMVVJCK-DIPBILQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "(24R)-cholest-5-ene-3-beta,7-alpha,24-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.20;1:29:18.78;1:30:19.20",
        "pkb": "1:28:-1.68;1:29:-1.17;1:30:-0.66",
        "smiles": "CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucosyl-(6->1)-alpha-D-xylose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucosyl-(6->1)-alpha-D-xylose; alpha-D-xylosyl-(1->6)-beta-D-glucosyl-(1->4)-[alpha-D-xylose-(1,6)-]-beta-D-glucose",
            "MetaCyc: CPD-10498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -256.27,
        "deltagerr": 1.33,
        "formula": "C22H38O19",
        "id": "cpd22700",
        "inchikey": "HHXODKCLMMLNCM-ABVJEWOGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 606.0,
        "name": "alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucosyl-(6->1)-alpha-D-xylose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:14.56;1:28:14.06;1:29:13.62;1:30:13.05;1:31:12.63;1:32:12.27;1:33:11.87;1:34:11.19",
        "pkb": "1:26:-3.67;1:28:-3.68;1:29:-3.69;1:30:-3.94;1:31:-3.95;1:32:-3.95;1:33:-3.95;1:34:-4.39",
        "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-indole-2,3-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-indole-2,3-dihydrodiol",
            "MetaCyc: CPD-10523",
            "PlantCyc: CPD-10523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.28,
        "deltagerr": 1.53,
        "formula": "C8H9NO2",
        "id": "cpd22701",
        "inchikey": "MLCFNGQWWKZFBD-HTQZYQBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "cis-indole-2,3-dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.81;1:10:14.39;1:11:12.47",
        "pkb": "1:9:-0.70;1:10:-3.64;1:11:-3.82",
        "smiles": "O[C@H]1Nc2ccccc2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cystoceva",
        "abstract_compound": null,
        "aliases": [
            "Name: cystoceva; diindogen; indigo; indigotin; vulcafix blue R",
            "MetaCyc: CPD-10525",
            "PlantCyc: CPD-10525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.28,
        "deltagerr": 3.16,
        "formula": "C16H10N2O2",
        "id": "cpd22702",
        "inchikey": "COHYTHOBJLSHDF-BUHFOSPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "cystoceva",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.48;1:18:16.09",
        "pkb": "1:17:-7.68;1:18:-7.68;1:19:-7.64;1:20:-9.24",
        "smiles": "O=C1/C(=C2\\Nc3ccccc3C2=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dilauroyl lecithin",
        "abstract_compound": null,
        "aliases": [
            "Name: dilauroyl lecithin; dilauroylphosphatidylcholine; dilaurylphosphatidylcholine",
            "MetaCyc: CPD-10528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -297.49,
        "deltagerr": 3.06,
        "formula": "C32H64NO8P",
        "id": "cpd22703",
        "inchikey": "IJFVSSZAOYLHEE-SSEXGKCCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "dilauroyl lecithin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:1.86",
        "pkb": "1:34:-6.74;1:35:-7.35",
        "smiles": "CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "muricholate",
        "abstract_compound": null,
        "aliases": [
            "Name: muricholate; muricholic acid",
            "MetaCyc: CPD-10533"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd22704",
        "inchikey": "DKPMWHFRUGMUKF-QONOTNIVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "muricholate",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.47;1:26:4.60;1:28:13.62;1:29:14.85",
        "pkb": "1:25:-2.69;1:28:-3.27;1:29:-3.26",
        "smiles": "C[C@H](CCC(=O)[O-])C1CCC2C3C(O)C(O)C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-beta-D-glucoside digitoxigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-glucoside digitoxigenin; digitoxigenin glucoside; digitoxigenin-beta-d-glucoside; glucodigitoxigenin",
            "MetaCyc: CPD-10536",
            "PlantCyc: CPD-10536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -263.56,
        "deltagerr": 9.94,
        "formula": "C29H44O9",
        "id": "cpd22705",
        "inchikey": "CMHWMOGWFZWDMR-XIGSSYLYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "3-O-beta-D-glucoside digitoxigenin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.88;1:18:19.74;1:30:15.03;1:32:13.20;1:33:14.42;1:34:12.21",
        "pkb": "1:30:-2.98;1:32:-3.65;1:33:-3.68;1:34:-3.95;1:35:0.24;1:37:-4.36",
        "smiles": "CC12CCC(OC3OC(CO)[C@@H](O)C(O)[C@H]3O)CC1CCC1[C@@H]2CCC2(C)C(C3=CC(=O)OC3)CCC12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cerberigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cerberigenin; digitoxigenin; echujetin; evonogenin; thevetigenin",
            "MetaCyc: CPD-10537",
            "PlantCyc: CPD-10537"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.08,
        "deltagerr": 9.77,
        "formula": "C23H34O4",
        "id": "cpd22706",
        "inchikey": "XZTUSOXSLKTKJQ-YCRQSZGSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "Cerberigenin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:9.88;1:17:19.74;1:24:18.30",
        "pkb": "1:24:-1.37;1:25:-6.84;1:26:0.25",
        "smiles": "CC12CCC(O)CC1CCC1[C@@H]2CCC2(C)C(C3=CC(=O)OC3)CCC12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "digiproside",
        "abstract_compound": null,
        "aliases": [
            "Name: digiproside",
            "MetaCyc: CPD-10538",
            "PlantCyc: CPD-10538"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -227.33,
        "deltagerr": 9.94,
        "formula": "C29H44O8",
        "id": "cpd22707",
        "inchikey": "WQMLFJWIKARBFW-ROAUBKGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "digiproside",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.88;1:19:19.74;1:31:13.27;1:32:14.76;1:33:12.23",
        "pkb": "1:31:-3.61;1:32:-3.68;1:33:-3.95;1:34:0.24;1:36:-4.93;1:37:-4.07",
        "smiles": "CC1OC(OC2CCC3(C)C(CCC4[C@@H]3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)[C@H](O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glucodigifucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: glucodigifucoside",
            "MetaCyc: CPD-10539",
            "PlantCyc: CPD-10539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -385.81,
        "deltagerr": 10.33,
        "formula": "C35H54O13",
        "id": "cpd22708",
        "inchikey": "OQZGLOBKVNEEPK-DRXAPGJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.0,
        "name": "glucodigifucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.88;1:36:15.06;1:38:13.18;1:39:14.50;1:40:13.86;1:41:12.49;1:42:11.94",
        "pkb": "1:36:-2.98;1:38:-3.65;1:39:-3.68;1:40:-3.68;1:41:-3.95;1:42:-3.95;1:43:0.24",
        "smiles": "CC1OC(OC2CCC3(C)C(CCC4[C@@H]3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)[C@H](O)C(O)C1OC1OC(CO)[C@@H](O)C(O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "digitoxigenin 3-O-beta-D-quinovoside",
        "abstract_compound": null,
        "aliases": [
            "Name: digitoxigenin 3-O-beta-D-quinovoside",
            "MetaCyc: CPD-10540",
            "PlantCyc: CPD-10540"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -227.33,
        "deltagerr": 9.94,
        "formula": "C29H44O8",
        "id": "cpd22709",
        "inchikey": "WQMLFJWIKARBFW-RKBURUEZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.0,
        "name": "digitoxigenin 3-O-beta-D-quinovoside",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.88;1:19:19.74;1:31:13.27;1:32:14.76;1:33:12.23",
        "pkb": "1:31:-3.61;1:32:-3.68;1:33:-3.95;1:34:0.24;1:36:-4.93;1:37:-4.07",
        "smiles": "CC1OC(OC2CCC3(C)C(CCC4[C@@H]3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)[C@H](O)C(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glucodigitoxigenin 3-O-beta-D-quinovoside",
        "abstract_compound": null,
        "aliases": [
            "Name: glucodigitoxigenin 3-O-beta-D-quinovoside",
            "MetaCyc: CPD-10541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -425.65,
        "deltagerr": 10.34,
        "formula": "C35H54O14",
        "id": "cpd22710",
        "inchikey": "HCZAFKIGYZFVCO-DFMQWJCXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 698.0,
        "name": "glucodigitoxigenin 3-O-beta-D-quinovoside",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.88;1:36:15.06;1:39:13.18;1:40:14.50;1:41:13.86;1:42:12.49;1:43:11.94",
        "pkb": "1:36:-2.98;1:39:-3.65;1:40:-3.68;1:41:-3.68;1:42:-3.95;1:43:-3.95;1:44:0.24",
        "smiles": "CC1OC(OC2CC(O)C3(C)C(CCC4[C@@H]3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)[C@H](O)C(O)[C@@H]1OC1OC(CO)[C@@H](O)C(O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-fucose",
            "EcoCyc: CPD-10542",
            "MetaCyc: CPD-10542",
            "PlantCyc: CPD-10542"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -500.98,
        "deltagerr": 1.24,
        "formula": "C15H22N2O16P2",
        "id": "cpd22711",
        "inchikey": "DRDCJEIZVLVWNC-GDPWQPDUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "UDP-fucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.70;1:19:13.30;1:20:14.84;1:21:14.06;1:22:12.68;1:23:12.08;1:26:3.18;1:28:1.73",
        "pkb": "1:19:-3.61;1:20:-3.66;1:21:-3.68;1:22:-3.79;1:23:-3.96",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)C(O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-quinovose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-quinovose",
            "MetaCyc: CPD-10544"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -500.98,
        "deltagerr": 1.24,
        "formula": "C15H22N2O16P2",
        "id": "cpd22712",
        "inchikey": "DRDCJEIZVLVWNC-QPFHXYRZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "UDP-quinovose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.70;1:19:13.30;1:20:14.84;1:21:14.06;1:22:12.68;1:23:12.08;1:26:3.18;1:28:1.73",
        "pkb": "1:19:-3.61;1:20:-3.66;1:21:-3.68;1:22:-3.79;1:23:-3.96",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)C(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA methyl ester; Indole-3-acetic acid, methyl ester; MeIAA; Methyl (indol-3-yl)acetate; indole-3-acetic acid methyl ester; methyl (indol-3-yl)acetate; methyl 2-(1H-indol-3-yl)acetate; methyl IAA; methyl indole-3-acetate",
            "AraCyc: CPD-10546",
            "BrachyCyc: CPD-10546",
            "CornCyc: CPD-10546",
            "KEGG: C20635",
            "MetaCyc: CPD-10546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.09,
        "deltagerr": 1.11,
        "formula": "C11H11NO2",
        "id": "cpd22713",
        "inchikey": "KTHADMDGDNYQRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "IAA methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.04",
        "pkb": "1:12:-7.08",
        "smiles": "COC(=O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylbenzo(h)chromen-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylbenzo(h)chromen-4-one; 7,8-benzoflavone; alpha-naphthoflavone; alpha-naphthylflavone",
            "MetaCyc: CPD-10550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.21,
        "deltagerr": 3.0,
        "formula": "C19H12O2",
        "id": "cpd22714",
        "inchikey": "VFMMPHCGEFXGIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2-phenylbenzo(h)chromen-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.96;1:21:-5.38",
        "smiles": "O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2,3-pentanedione-5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-3,4-diketopentyl phosphate; (4S)-4-hydroxy-2,3-pentanedione 5-phosphate; (4S)-4-hydroxy-5-phosphooxypentane-2,3-dione; 4-hydroxy-2,3-pentanedione-5-phosphate; P-DPD",
            "EcoCyc: CPD-10551",
            "MetaCyc: CPD-10551"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -269.06,
        "deltagerr": 0.37,
        "formula": "C5H7O7P",
        "id": "cpd22715",
        "inchikey": "DTZHMTDUIGHESZ-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "4-hydroxy-2,3-pentanedione-5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.34;1:7:12.49;1:9:1.37;1:11:6.39",
        "pkb": "1:7:-3.92;1:8:-9.31",
        "smiles": "CC(=O)C(=O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-5-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-5-carboxylic acid; 3,7,12-trihydroxycoprostanate; 3,7,12-trihydroxycoprostanic acid; 3alpha,7alpha,12alpha-trihydroxycoprostanic acid; 5-thca",
            "MetaCyc: CPD-10552"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.08,
        "deltagerr": 9.61,
        "formula": "C28H47O5",
        "id": "cpd22716",
        "inchikey": "JIFNDZCDNLFAKC-YAODFNMUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-5-carboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:15.42;1:30:14.75;1:32:4.35",
        "pkb": "1:29:-2.70;1:30:-2.85;1:31:-0.40",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@]1(C(=O)[O-])C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "norcholate",
        "abstract_compound": null,
        "aliases": [
            "Name: norcholate",
            "MetaCyc: CPD-10553"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -167.61,
        "deltagerr": 7.1,
        "formula": "C23H37O5",
        "id": "cpd22717",
        "inchikey": "SHUYNJFEXPRUGR-HVRPCISWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "norcholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:18.30;1:27:4.42",
        "pkb": "1:24:-1.47;1:25:-0.73;1:26:-0.16",
        "smiles": "CC(CC(=O)[O-])[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lithocholoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: lithocholoyl-CoA",
            "MetaCyc: CPD-10557"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -785.39,
        "deltagerr": 8.08,
        "formula": "C45H70N7O18P3S",
        "id": "cpd22718",
        "inchikey": "MHVCMYOMCROIEL-JFRVUCCLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1125.0,
        "name": "lithocholoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aminomethanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: aminomethanesulfonate",
            "MetaCyc: CPD-10559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.38,
        "deltagerr": 0.77,
        "formula": "CH5NO3S",
        "id": "cpd22719",
        "inchikey": "OBESRABRARNZJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "aminomethanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-3.66",
        "pkb": "1:2:7.38",
        "smiles": "[NH3+]CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxymethanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxymethanesulfonate",
            "MetaCyc: CPD-10560"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -163.63,
        "deltagerr": 0.75,
        "formula": "CH3O4S",
        "id": "cpd22720",
        "inchikey": "DETXZQGDWUJKMO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "2-hydroxymethanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:12.95;1:3:-1.85",
        "pkb": "1:2:-4.38",
        "smiles": "O=S(=O)([O-])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ignosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-ergosta-8,14-dien-3beta-ol; ignosterol",
            "MetaCyc: CPD-10566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.76,
        "deltagerr": 7.04,
        "formula": "C28H46O",
        "id": "cpd22721",
        "inchikey": "ZWTGNSZOWCZDDE-BNYLYJPMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "ignosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.36",
        "pkb": "1:29:-1.33",
        "smiles": "CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chlorosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chlorosalicylate",
            "MetaCyc: CPD-10576"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.65,
        "deltagerr": 0.56,
        "formula": "C7H4ClO3",
        "id": "cpd22722",
        "inchikey": "LWXFCZXRFBUOOR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "4-chlorosalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.05;1:11:2.78",
        "pkb": "1:9:-6.63",
        "smiles": "O=C([O-])c1ccc(Cl)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1 alpha-hydroxyvitamin D3",
        "abstract_compound": null,
        "aliases": [
            "Name: 1 alpha-hydroxyvitamin D3; 1-Hydroxyvitamin D3; 1-hydroxycholecalciferol; 1alpha-hydroxyvitamin D3; Vitamin D3, 1alpha-Hydroxy-",
            "MetaCyc: CPD-10582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.04,
        "deltagerr": 7.47,
        "formula": "C27H44O2",
        "id": "cpd22723",
        "inchikey": "OFHCOWSQAMBJIW-AVJTYSNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "1 alpha-hydroxyvitamin D3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:15.29;1:29:14.39",
        "pkb": "1:28:-2.76;1:29:-3.02",
        "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-guluronate",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-guluronate",
            "AraCyc: CPD-10585",
            "CornCyc: CPD-10585",
            "MetaCyc: CPD-10585"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N5O17P2",
        "id": "cpd22724",
        "inchikey": "JMGRTSWUCIVEIG-OJHCZBFESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 619.0,
        "name": "GDP-guluronate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.14;1:23:12.26;1:24:14.98;1:26:13.71;1:27:12.80;1:28:11.53;1:31:3.02;1:33:1.27",
        "pkb": "1:23:-3.89;1:24:-3.69;1:26:-3.73;1:27:-3.85;1:28:-4.29",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25R)-5beta-cholestane-3alpha,7alpha,26-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-5beta-cholestane-3alpha,7alpha,26-triol",
            "MetaCyc: CPD-10586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.88,
        "deltagerr": 7.16,
        "formula": "C27H48O3",
        "id": "cpd22725",
        "inchikey": "OQIJRBFRXGIHMI-WKNWCLFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "(25R)-5beta-cholestane-3alpha,7alpha,26-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:17.42;1:29:18.30",
        "pkb": "1:28:-1.91;1:29:-1.28;1:30:-0.51",
        "smiles": "C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-al",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-al",
            "MetaCyc: CPD-10587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.4,
        "deltagerr": 7.16,
        "formula": "C27H46O3",
        "id": "cpd22726",
        "inchikey": "YWGOKHMOJTZGBN-WKNWCLFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-al",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:18.08;1:29:18.30",
        "pkb": "1:28:-7.01;1:29:-1.43;1:30:-0.54",
        "smiles": "C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA",
            "AraCyc: CPD-10589",
            "CornCyc: CPD-10589",
            "MetaCyc: CPD-10589"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -801.93,
        "deltagerr": 8.09,
        "formula": "C48H74N7O19P3S",
        "id": "cpd22727",
        "inchikey": "SEBZZAWTQNNGPK-RDYMGNODSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1181.0,
        "name": "(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:59:12.61;1:63:0.92;1:65:5.94;1:66:0.83;1:68:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:59:-3.87",
        "smiles": "C/C(=C\\CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA",
            "AraCyc: CPD-10590",
            "CornCyc: CPD-10590",
            "MetaCyc: CPD-10590"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -860.22,
        "deltagerr": 8.1,
        "formula": "C48H76N7O20P3S",
        "id": "cpd22728",
        "inchikey": "SZBMUAIJWNJARR-UIZKVWQNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1199.0,
        "name": "(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:60:12.61;1:64:0.92;1:66:5.94;1:67:0.83;1:69:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:60:-3.87",
        "smiles": "C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl CoA",
            "MetaCyc: CPD-10591"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -852.2,
        "deltagerr": 8.09,
        "formula": "C48H74N7O20P3S",
        "id": "cpd22729",
        "inchikey": "QWTJBRPOHKIMDT-QRIWBPLKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1197.0,
        "name": "3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:26:11.41;1:64:0.92;1:66:5.94;1:67:0.83;1:69:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06",
        "smiles": "C[C@H](C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-alpha-methylbenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-alpha-methylbenzyl alcohol; R-1-phenylethanol; benzenemethanol, alpha-methyl,(R)-,",
            "MetaCyc: CPD-10595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.47,
        "deltagerr": 0.81,
        "formula": "C8H10O",
        "id": "cpd22730",
        "inchikey": "WAPNOHKVXSQRPX-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "(R)-alpha-methylbenzyl alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.81",
        "pkb": "1:9:-2.88",
        "smiles": "C[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-1-(4-hydroxyphenyl)-ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-hydroxyethyl)phenol; S-1-(4-hydroxyphenyl)-ethanol",
            "MetaCyc: CPD-10597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.64,
        "deltagerr": 0.66,
        "formula": "C8H10O2",
        "id": "cpd22731",
        "inchikey": "PMRFBLQVGJNGLU-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "S-1-(4-hydroxyphenyl)-ethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.97;1:10:9.47",
        "pkb": "1:9:-2.88;1:10:-5.96",
        "smiles": "C[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoyl-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoyl-acetate; p-hydroxybenzoyl-acetate",
            "MetaCyc: CPD-10599"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.54,
        "deltagerr": 0.7,
        "formula": "C9H7O4",
        "id": "cpd22732",
        "inchikey": "HRXAQVGNCWFWTL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "4-hydroxybenzoyl-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.64;1:10:7.78;1:13:3.49",
        "pkb": "1:10:-6.93;1:11:-7.60",
        "smiles": "O=C([O-])CC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoyl-acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoyl-acetyl-CoA; p-hydroxybenzoyl-acetyl-CoA",
            "MetaCyc: CPD-10600"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -445.45,
        "deltagerr": 2.08,
        "formula": "C30H38N7O19P3S",
        "id": "cpd22733",
        "inchikey": "OVQOJJJXNYHOPR-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.0,
        "name": "4-hydroxybenzoyl-acetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:7.76;1:45:0.92;1:47:5.93;1:48:0.83;1:50:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:38:-6.93",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-ethylguaiacol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ethylguaiacol; p-ethylguaiacol",
            "MetaCyc: CPD-10601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.07,
        "deltagerr": 1.13,
        "formula": "C9H12O2",
        "id": "cpd22734",
        "inchikey": "CHWNEIVBYREQRF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-ethylguaiacol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.30",
        "pkb": "1:10:-5.06;1:11:-4.89",
        "smiles": "CCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-dichlorobenzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-3,5-dichlorocyclohexa-3,5-diene-1,2-diol; 1,3-dichlorobenzene dihydrodiol; 3,5-dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene; m-dichlorobenzene dihydrodiol",
            "MetaCyc: CPD-10604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.58,
        "deltagerr": 1.42,
        "formula": "C6H6Cl2O2",
        "id": "cpd22735",
        "inchikey": "BZVRFLQGRRHJBO-RITPCOANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "1,3-dichlorobenzene dihydrodiol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.53;1:10:12.68",
        "pkb": "1:9:-3.39;1:10:-3.79",
        "smiles": "O[C@@H]1C=C(Cl)C=C(Cl)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dichlorobenzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dichlorobenzene dihydrodiol",
            "MetaCyc: CPD-10610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.66,
        "deltagerr": 1.46,
        "formula": "C6H6Cl2O2",
        "id": "cpd22736",
        "inchikey": "ZACSPPANHVXEEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "3,4-dichlorobenzene dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.58;1:10:12.63",
        "pkb": "1:9:-3.37;1:10:-3.82",
        "smiles": "OC1C=CC(Cl)=C(Cl)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate",
            "MetaCyc: CPD-10618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -129.21,
        "deltagerr": 1.25,
        "formula": "C7H6ClO4",
        "id": "cpd22737",
        "inchikey": "IZIIPKDSDITVCR-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "3-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.63;1:11:3.24;1:12:12.25",
        "pkb": "1:9:-3.96;1:12:-4.56",
        "smiles": "O=C([O-])[C@@]1(O)C=CC=C(Cl)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate",
            "MetaCyc: CPD-10619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -129.21,
        "deltagerr": 1.25,
        "formula": "C7H6ClO4",
        "id": "cpd22738",
        "inchikey": "GFNZQCPQLXPSEU-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "5-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.37;1:11:3.25;1:12:12.42",
        "pkb": "1:9:-3.55;1:12:-4.57",
        "smiles": "O=C([O-])[C@@]1(O)C=C(Cl)C=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-1062",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1062",
            "MetaCyc: CPD-1062"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11NO9PR",
        "id": "cpd22739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-1062",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.88;1:10:12.98;1:11:14.44;1:12:11.71;1:14:1.12;1:15:6.25",
        "pkb": "1:9:1.88;1:10:-3.64;1:11:-3.52;1:12:-4.23;1:17:-4.55",
        "smiles": "*C(=O)N[C@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,4,5-tetrachlorobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,4,5-tetrachlorobenzene; benzene tetrachloride; s-tetrachlorobenzene",
            "MetaCyc: CPD-10620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.27,
        "deltagerr": 0.71,
        "formula": "C6H2Cl4",
        "id": "cpd22740",
        "inchikey": "JHBKHLUZVFWLAG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "1,2,4,5-tetrachlorobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Clc1cc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,4,5-tetrachlorobenzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-1,3,4,6-tetrachlorocyclohexa-3,5-diene-1,2-diol; 1,2,4,5-tetrachlorobenzene dihydrodiol; 1,3,4,6-tetrachloro-cis-1,2-dihydroxy-1,2-dihydrocyclohexa-3,5-diene",
            "MetaCyc: CPD-10621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.93,
        "deltagerr": 2.25,
        "formula": "C6H4Cl4O2",
        "id": "cpd22741",
        "inchikey": "YMZGFUXICVDSSV-NTSWFWBYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "1,2,4,5-tetrachlorobenzene dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.60;1:12:10.26",
        "pkb": "1:11:-4.22;1:12:-4.86",
        "smiles": "O[C@H]1C(Cl)=C(Cl)C=C(Cl)[C@]1(O)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dichlorobenzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-3,4-dichlorocyclohexa-3,5-diene-1,2-diol; 1,2-dichlorobenzene dihydrodiol; 3,4-dichloro-cis-1,2-dihydroxy-1,2-dihydrocyclohexa-3,5-diene",
            "MetaCyc: CPD-10624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.66,
        "deltagerr": 1.46,
        "formula": "C6H6Cl2O2",
        "id": "cpd22742",
        "inchikey": "SVBQAFNYQNHBOH-OLQVQODUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "1,2-dichlorobenzene dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.38;1:10:14.82",
        "pkb": "1:9:-3.38;1:10:-3.38",
        "smiles": "O[C@H]1C=C(Cl)C(Cl)=C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dichlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dichlorocatechol; 4,5-dichlorobenzene-1,2-diol; 4,5-dichlorocatechol",
            "MetaCyc: CPD-10626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.18,
        "deltagerr": 1.6,
        "formula": "C6H4Cl2O2",
        "id": "cpd22743",
        "inchikey": "ACCHWUWBKYGKNM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "3,4-dichlorocatechol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:8.15;1:10:11.49",
        "pkb": "1:9:-6.93;1:10:-6.93",
        "smiles": "Oc1cc(Cl)c(Cl)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-trichlorobenzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-3,4,5-trichlorocyclohexa-3,5-diene-1,2-diol; 1,2,3-trichlorobenzene dihydrodiol; 3,4,5-trichloro-cis-1,2-dihydroxy-1,2-dihydrocyclohexa-3,5-diene",
            "MetaCyc: CPD-10628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.88,
        "deltagerr": 1.95,
        "formula": "C6H5Cl3O2",
        "id": "cpd22744",
        "inchikey": "GPDKUIYQHXBVLA-DZSWIPIPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "1,2,3-trichlorobenzene dihydrodiol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.51;1:11:12.60",
        "pkb": "1:10:-3.40;1:11:-3.83",
        "smiles": "O[C@H]1C=C(Cl)C(Cl)=C(Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,5-trichlorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5-trichlorocatechol",
            "MetaCyc: CPD-10629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.36,
        "deltagerr": 1.09,
        "formula": "C6H3Cl3O2",
        "id": "cpd22745",
        "inchikey": "FUTDYIMYZIMPBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "3,4,5-trichlorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.68;1:11:7.08",
        "pkb": "1:10:-7.26;1:11:-7.68",
        "smiles": "Oc1cc(Cl)c(Cl)c(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dichloro-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dichloro-cis,cis-muconate",
            "MetaCyc: CPD-10631"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -129.96,
        "deltagerr": 1.47,
        "formula": "C6H2Cl2O4",
        "id": "cpd22746",
        "inchikey": "SOSGLWHQVQUMLM-NWJCXACMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "2,3-dichloro-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.60;1:11:2.68",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C(Cl)=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-4-carboxymethylene-but-2-en-4-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-4-carboxymethylene-but-2-en-4-olide; 5-chloro-trans-dienelactone",
            "MetaCyc: CPD-10633"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.68,
        "deltagerr": 2.51,
        "formula": "C6H2ClO4",
        "id": "cpd22747",
        "inchikey": "AFKYGJZZMYXBLV-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "5-chloro-4-carboxymethylene-but-2-en-4-olide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.99",
        "pkb": "1:8:-6.95",
        "smiles": "O=C1C=C/C(=C(\\Cl)C(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloromaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloromaleylacetate",
            "MetaCyc: CPD-10634"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -144.43,
        "deltagerr": 0.69,
        "formula": "C6H3ClO5",
        "id": "cpd22748",
        "inchikey": "SCSZJXOTAAUHEL-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "5-chloromaleylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.98;1:9:2.32;1:11:3.38",
        "pkb": "1:8:-7.68",
        "smiles": "O=C([O-])/C=C\\C(=O)C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-5-chloromuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-5-chloromuconolactone",
            "MetaCyc: CPD-10638"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.01,
        "deltagerr": 1.21,
        "formula": "C6H4ClO4",
        "id": "cpd22749",
        "inchikey": "KGCZGOVWTWDEQD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "(+)-5-chloromuconolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:9.57;1:9:3.31",
        "pkb": "1:8:-6.82",
        "smiles": "O=C1C=CC(C(Cl)C(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-2-chloromuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-2-chloromuconolactone",
            "MetaCyc: CPD-10639"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -136.41,
        "deltagerr": 1.07,
        "formula": "C6H4ClO4",
        "id": "cpd22750",
        "inchikey": "ZPMJDSJYHGOBBW-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "(+)-2-chloromuconolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:13.14;1:9:3.47",
        "pkb": "1:10:-7.21",
        "smiles": "O=C([O-])C[C@H]1C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dichloromaleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dichloromaleylacetate",
            "MetaCyc: CPD-10641"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -177.52,
        "deltagerr": 1.33,
        "formula": "C6H2Cl2O5",
        "id": "cpd22751",
        "inchikey": "VCACEESBWIUFFZ-SNAWJCMRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "2,3-dichloromaleylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.03;1:10:3.34;1:12:1.67",
        "pkb": "1:9:-9.28",
        "smiles": "O=C([O-])CC(=O)/C(Cl)=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-4-methyl-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-methyl-cis,cis-muconate",
            "MetaCyc: CPD-10643"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -128.15,
        "deltagerr": 1.22,
        "formula": "C7H5ClO4",
        "id": "cpd22752",
        "inchikey": "RPZYZLTUMGKDMA-YMDHRIDOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "2-chloro-4-methyl-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:4.04;1:11:3.13",
        "pkb": "",
        "smiles": "CC(=C/C(=O)[O-])/C=C(/Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-4-methyl-cis-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-methyl-cis-dienelactone; 2-chloro-4-methyl-muconolactone",
            "MetaCyc: CPD-10644"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.73,
        "deltagerr": 1.13,
        "formula": "C7H6ClO4",
        "id": "cpd22753",
        "inchikey": "BDTNFJWOCDMXJH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "2-chloro-4-methyl-cis-dienelactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:3.66",
        "pkb": "1:11:-7.21",
        "smiles": "CC1(CC(=O)[O-])C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-3-methyl-cis-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-3-methyl-cis-dienelactone; 5-chloro-3-methyl-muconolactone",
            "MetaCyc: CPD-10645"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.42,
        "deltagerr": 1.16,
        "formula": "C7H6ClO4",
        "id": "cpd22754",
        "inchikey": "IVAJKOTUSLMXQA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "5-chloro-3-methyl-cis-dienelactone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:7.00;1:11:3.49",
        "pkb": "1:9:-6.83",
        "smiles": "CC1=CC(=O)OC1C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chloro-2-methyl-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chloro-2-methyl-cis,cis-muconate",
            "MetaCyc: CPD-10646"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -128.15,
        "deltagerr": 1.22,
        "formula": "C7H5ClO4",
        "id": "cpd22755",
        "inchikey": "XBKOCRJFTBXJCV-VOERYJCWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "4-chloro-2-methyl-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.39;1:11:4.14",
        "pkb": "",
        "smiles": "C/C(=C/C(Cl)=C\\C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-4-methyl-phenoxyacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-methyl-phenoxyacetate",
            "MetaCyc: CPD-10648"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.18,
        "deltagerr": 0.93,
        "formula": "C9H8ClO3",
        "id": "cpd22756",
        "inchikey": "PNTSMIMYOILILJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "2-chloro-4-methyl-phenoxyacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.35",
        "pkb": "1:13:-4.93",
        "smiles": "Cc1ccc(OCC(=O)[O-])c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-5-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-5-methylcatechol; 5-methyl-3-chlorocatechol",
            "MetaCyc: CPD-10650",
            "PoplarCyc: CPD-10650",
            "SoyCyc: CPD-10650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.69,
        "deltagerr": 1.02,
        "formula": "C7H7ClO2",
        "id": "cpd22757",
        "inchikey": "SVNSFVRPGDZCMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "3-chloro-5-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.97;1:10:8.45",
        "pkb": "1:9:-6.63;1:10:-7.00",
        "smiles": "Cc1cc(O)c(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-cis-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-cis-dienelactone",
            "MetaCyc: CPD-10651"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.71,
        "deltagerr": 1.51,
        "formula": "C7H5O4",
        "id": "cpd22758",
        "inchikey": "HXXINAAENBITMD-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-methyl-cis-dienelactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.00",
        "pkb": "1:10:-7.00",
        "smiles": "CC1=C/C(=C\\C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-5-methyl-muconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate; 3-chloro-5-methyl-muconolactone",
            "MetaCyc: CPD-10652"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.73,
        "deltagerr": 1.13,
        "formula": "C7H6ClO4",
        "id": "cpd22759",
        "inchikey": "WCAGDVBWQCDCAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "3-chloro-5-methyl-muconolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.71",
        "pkb": "1:11:-6.92",
        "smiles": "CC1=CC(Cl)(CC(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-trans-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-trans-dienelactone",
            "MetaCyc: CPD-10653"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.71,
        "deltagerr": 1.51,
        "formula": "C7H5O4",
        "id": "cpd22760",
        "inchikey": "HXXINAAENBITMD-HYXAFXHYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-methyl-trans-dienelactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.00",
        "pkb": "1:10:-7.00",
        "smiles": "CC1=C/C(=C/C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-chloro-3-methylbenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-chloro-3-methylbenzene; 3-chlorotoluene",
            "MetaCyc: CPD-10654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.84,
        "deltagerr": 0.45,
        "formula": "C7H7Cl",
        "id": "cpd22761",
        "inchikey": "OSOUNOBYRMOXQQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "1-chloro-3-methylbenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-3-methyl benzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol; 5-chloro-3-methyl benzene dihydrodiol",
            "MetaCyc: CPD-10655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.85,
        "deltagerr": 1.22,
        "formula": "C7H9ClO2",
        "id": "cpd22762",
        "inchikey": "NNJPFUSOJVYIKX-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "5-chloro-3-methyl benzene dihydrodiol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.76;1:10:13.31",
        "pkb": "1:9:-3.37;1:10:-3.44",
        "smiles": "CC1=CC(Cl)=C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-cis,cis-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-cis,cis-muconate; 2-methyl-muconate",
            "MetaCyc: CPD-10657"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -62.35,
        "deltagerr": 0.67,
        "formula": "C7H6O4",
        "id": "cpd22763",
        "inchikey": "VCPQFDRBOZTBAO-JVLMNHKTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2-methyl-cis,cis-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.52;1:10:3.76",
        "pkb": "",
        "smiles": "C/C(=C/C=C\\C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chlorobenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chlorobenzyl alcohol",
            "BrachyCyc: CPD-10659",
            "MetaCyc: CPD-10659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.43,
        "deltagerr": 0.43,
        "formula": "C7H7ClO",
        "id": "cpd22764",
        "inchikey": "ZSRDNPVYGSFUMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "3-chlorobenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.90",
        "pkb": "1:9:-2.84",
        "smiles": "OCc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chlorobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chlorobenzaldehyde",
            "AraCyc: CPD-10660",
            "BrachyCyc: CPD-10660",
            "CornCyc: CPD-10660",
            "MaizeCyc: CPD-10660",
            "MetaCyc: CPD-10660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.06,
        "deltagerr": 0.46,
        "formula": "C7H5ClO",
        "id": "cpd22765",
        "inchikey": "SRWILAKSARHZPR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "3-chlorobenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.12",
        "smiles": "O=Cc1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2,2,2-trimethyldiazaniumyl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,2,2-trimethyldiazaniumyl)propanoate; 3-(2,2,2-trimethylhydrazine)propionate; Kvaterin; Meldonium; Quaterin; THP; mildronate",
            "MetaCyc: CPD-10661"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.46,
        "deltagerr": 2.16,
        "formula": "C6H15N2O2",
        "id": "cpd22766",
        "inchikey": "PLKGWYRMRDMBDO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "3-(2,2,2-trimethyldiazaniumyl)propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:3.47",
        "pkb": "1:7:7.05",
        "smiles": "C[N+](C)(C)[NH2+]CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C30 botryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: C30 botryococcene",
            "BrachyCyc: CPD-10662",
            "MetaCyc: CPD-10662",
            "PlantCyc: CPD-10662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.91,
        "deltagerr": 2.75,
        "formula": "C30H50",
        "id": "cpd22767",
        "inchikey": "LRCNPQXZCZKGDI-FJQSZJNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "C30 botryococcene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/C(C)CC/C=C(\\C)CCC=C(C)C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chlorosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chlorosalicylate",
            "MetaCyc: CPD-10663"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.65,
        "deltagerr": 0.56,
        "formula": "C7H4ClO3",
        "id": "cpd22768",
        "inchikey": "NKBASRXWGAGQDP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "5-chlorosalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.58;1:11:2.59",
        "pkb": "1:9:-6.59",
        "smiles": "O=C([O-])c1cc(Cl)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylsalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylsalicylate",
            "MetaCyc: CPD-10664"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.75,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd22769",
        "inchikey": "DLGBEGBHXSAQOC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "5-methylsalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.91;1:11:2.79",
        "pkb": "1:9:-6.24",
        "smiles": "Cc1ccc(O)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chlorosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chlorosalicylate",
            "MetaCyc: CPD-10666"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.65,
        "deltagerr": 0.56,
        "formula": "C7H4ClO3",
        "id": "cpd22770",
        "inchikey": "PPINMMULCRBDOS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "3-chlorosalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.43;1:11:2.61",
        "pkb": "1:9:-7.06",
        "smiles": "O=C([O-])c1cccc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,5S)-3,5-diaminocaproate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5S)-3,5-diaminocaproate; (3S,5S)-3,5-diaminohexanoate; L-erythro-3,5-diaminocaproate; L-erythro-3,5-diaminohexanoate",
            "MetaCyc: CPD-1067"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 61.34,
        "deltagerr": 0.51,
        "formula": "C6H15N2O2",
        "id": "cpd22771",
        "inchikey": "NGDLSXMSQYUVSJ-WHFBIAKZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "(3S,5S)-3,5-diaminocaproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.25",
        "pkb": "1:7:8.70;1:8:10.45",
        "smiles": "C[C@H]([NH3+])C[C@H]([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamidoethanethiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamidoethanethiol; N-(2-mercaptoethyl)acetamide; N-acetylcysteamine; N-acetylmercaptoethylamine; acetylcysteamine; cysteamine,N-acetyl",
            "MetaCyc: CPD-10671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.99,
        "deltagerr": 0.85,
        "formula": "C4H9NOS",
        "id": "cpd22772",
        "inchikey": "AXFZADXWLMXITO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "2-acetamidoethanethiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.52;1:7:10.07",
        "pkb": "1:6:-1.58",
        "smiles": "CC(=O)NCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(dodecyldimethylammonio)propanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(dodecyldimethylammonio)propanesulfonate; 3-(lauryldimethylammonio)propanesulfonate; dodecyldimethyl(3-sulphonatopropyl)ammonium; lauryl sulfobetaine; lauryl sultaine; zwittergent 3-12",
            "MetaCyc: CPD-10672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.62,
        "deltagerr": 2.43,
        "formula": "C17H37NO3S",
        "id": "cpd22773",
        "inchikey": "IZWSFJTYBVKZNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "3-(dodecyldimethylammonio)propanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:-0.80",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Gal-(1->3)-alpha-D-Gal-(1->2)-beta-D-Fru",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Gal-(1->3)-alpha-D-Gal-(1->2)-beta-D-Fru; loliose",
            "BrachyCyc: CPD-10682",
            "MetaCyc: CPD-10682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.75,
        "deltagerr": 0.91,
        "formula": "C18H32O16",
        "id": "cpd22774",
        "inchikey": "AEVXMUQAEMWBMR-ZRQHEJPJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "alpha-D-Gal-(1->3)-alpha-D-Gal-(1->2)-beta-D-Fru",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:14.83;1:23:13.29;1:24:12.94;1:25:13.66;1:26:14.11;1:27:12.53;1:28:12.16;1:29:11.71",
        "pkb": "1:22:-3.46;1:23:-3.65;1:24:-3.66;1:25:-3.69;1:26:-3.68;1:27:-3.95;1:28:-3.96;1:29:-4.04",
        "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-10685",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-10685"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H29N2O12R2",
        "id": "cpd22775",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-10685",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.60;1:21:15.19;1:22:14.72;1:24:13.42;1:25:12.91;1:26:14.26;1:27:12.27",
        "pkb": "1:18:6.91;1:21:-2.98;1:22:-2.98;1:24:-3.65;1:25:-3.64;1:26:-3.68;1:27:-3.95",
        "smiles": "*[NH2+][C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosamine; D-galactosyl-3-N-acetyl-alpha-D-galactosamine; beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine",
            "MetaCyc: CPD-10686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.75,
        "deltagerr": 0.75,
        "formula": "C14H25NO11",
        "id": "cpd22776",
        "inchikey": "HMQPEDMEOBLSQB-IQKNWYLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.77;1:16:15.20;1:17:14.73;1:19:13.60;1:20:13.18;1:21:14.29;1:22:12.21;1:23:11.49",
        "pkb": "1:16:-2.98;1:17:-2.98;1:19:-3.65;1:20:-3.64;1:21:-3.68;1:22:-3.95;1:23:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5,9,13-tetraazatridecane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5,9,13-tetraazatridecane; 3,3,3-tetramine; N,N'-bis(3-aminopropyl)-1,3-propanediamine; norspermine; thermine",
            "AraCyc: CPD-10689",
            "CornCyc: CPD-10689",
            "MaizeCyc: CPD-10689",
            "MetaCyc: CPD-10689"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 268.46,
        "deltagerr": 1.79,
        "formula": "C9H27N4",
        "id": "cpd22777",
        "inchikey": "ZAXCZCOUDLENMH-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "1,5,9,13-tetraazatridecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:9.78;1:11:8.14;1:12:10.55;1:13:6.53",
        "smiles": "[NH3+]CCCNCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BENSM",
        "abstract_compound": null,
        "aliases": [
            "Name: BENSM; BENSPM; N(1),N(11)-diethylnorspermine; N1,N11-bis(ethyl)norspermine",
            "MetaCyc: CPD-10690"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 364.94,
        "deltagerr": 3.4,
        "formula": "C13H35N4",
        "id": "cpd22778",
        "inchikey": "UMJJGDUYVQCBMC-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "BENSM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:10.75;1:15:6.54;1:16:8.39;1:17:10.09",
        "smiles": "CC[NH2+]CCCNCCC[NH2+]CCC[NH2+]CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saccharomyces cerevisiae mating pheromon a factor",
        "abstract_compound": null,
        "aliases": [
            "Name: Saccharomyces cerevisiae mating pheromon a factor; a factor",
            "BrachyCyc: CPD-10692",
            "MetaCyc: CPD-10692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H28ORS",
        "id": "cpd22779",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Saccharomyces cerevisiae mating pheromon a factor",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-4.37",
        "smiles": "CO*SC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-trans-8-sphingenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-trans-8-sphingenine; delta8-phytosphingenine",
            "AraCyc: CPD-10693",
            "CornCyc: CPD-10693",
            "MetaCyc: CPD-10693",
            "PlantCyc: CPD-10693",
            "SoyCyc: CPD-10693"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 292.06,
        "deltagerr": 1.23,
        "formula": "C18H38NO3",
        "id": "cpd22780",
        "inchikey": "CQKNELOTFUSOTP-HMTIOLNVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "4-hydroxy-trans-8-sphingenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.43;1:21:14.81;1:22:13.45",
        "pkb": "1:19:8.91;1:20:-2.78;1:21:-3.17;1:22:-3.43",
        "smiles": "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N, N1-bis-(prop-2-ynyl)-1,4-diaminobutane",
        "abstract_compound": null,
        "aliases": [
            "Name: N, N1-bis-(prop-2-ynyl)-1,4-diaminobutane",
            "MetaCyc: CPD-10695"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 226.22,
        "deltagerr": 10.72,
        "formula": "C10H18N2",
        "id": "cpd22781",
        "inchikey": "SLVHHBPYKGMWTB-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "N, N1-bis-(prop-2-ynyl)-1,4-diaminobutane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:9.69;1:12:9.07",
        "smiles": "C#CC[NH2+]CCCC[NH2+]CC#C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MDL 72527",
        "abstract_compound": null,
        "aliases": [
            "Name: MDL 72527; N, N1-bis-(buta-2,3-dienyl)-1,4-diaminobutane",
            "MetaCyc: CPD-10696"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22N2",
        "id": "cpd22782",
        "inchikey": "IKSQCMLJDHRWOA-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "MDL 72527",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:9.81;1:14:9.20",
        "smiles": "C=C=CC[NH2+]CCCC[NH2+]CC=C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "di-trans, poly-cis-polyprenyl diphosphate (C80)",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans, poly-cis-polyprenyl diphosphate (C80)",
            "AraCyc: CPD-10712",
            "CornCyc: CPD-10712",
            "MetaCyc: CPD-10712",
            "SoyCyc: CPD-10712"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1222.57,
        "deltagerr": 9.3,
        "formula": "C80H130O7P2",
        "id": "cpd22783",
        "inchikey": "TUNIPIPDJADHSR-HIQRJCTMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1266.0,
        "name": "di-trans, poly-cis-polyprenyl diphosphate (C80)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:81:1.77;1:83:7.42;1:85:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "di-trans, poly-cis-polyprenol (C80)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ditrans-polycis-polyprenols; di-trans, poly-cis-polyprenol (C35); di-trans, poly-cis-polyprenol (C80)",
            "MetaCyc: CPD-10713; CPD-19965; Ditrans-polycis-polyprenols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 402.67,
        "deltagerr": 8.1,
        "formula": "C80H130O",
        "id": "cpd22784",
        "inchikey": "XUOPFYDSJOSZBT-HIQRJCTMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1106.0,
        "name": "di-trans, poly-cis-polyprenol (C80)",
        "notes": [
            "GC"
        ],
        "pka": "1:81:16.33",
        "pkb": "1:81:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carbonyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbonyl; carbonyl cyanide p-trifluoromethoxyphenylhydrazone",
            "MetaCyc: CPD-10715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H7F3N4O",
        "id": "cpd22785",
        "inchikey": "IUXWAZGWWPVPQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "Carbonyl",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.23",
        "pkb": "1:16:-2.04;1:17:-6.22;1:18:-7.95",
        "smiles": "N#CC(C#N)NNc1ccc(OC(F)(F)F)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-fructofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-fructofuranose",
            "BrachyCyc: CPD-10723",
            "MetaCyc: CPD-10723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd22786",
        "inchikey": "RFSUNEUAIZKAJO-ZXXMMSQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-fructofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.00;1:8:14.47;1:9:13.91;1:10:12.73;1:11:10.28",
        "pkb": "1:7:-2.98;1:8:-3.45;1:9:-3.69;1:10:-4.03;1:11:-4.86;1:12:-4.42",
        "smiles": "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-fructopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-fructopyranose",
            "BrachyCyc: CPD-10726",
            "MetaCyc: CPD-10726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
        "id": "cpd22787",
        "inchikey": "LKDRXBCSQODPBY-ARQDHWQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-fructopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.41;1:8:13.57;1:9:15.07;1:10:12.64;1:11:10.29",
        "pkb": "1:7:-3.45;1:8:-3.53;1:9:-3.68;1:10:-4.03;1:11:-4.86;1:12:-4.38",
        "smiles": "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-fructopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-fructopyranose",
            "BrachyCyc: CPD-10727",
            "MetaCyc: CPD-10727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
        "id": "cpd22788",
        "inchikey": "LKDRXBCSQODPBY-UNTFVMJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-L-fructopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.41;1:8:13.57;1:9:15.07;1:10:12.64;1:11:10.29",
        "pkb": "1:7:-3.45;1:8:-3.53;1:9:-3.68;1:10:-4.03;1:11:-4.86;1:12:-4.38",
        "smiles": "OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-fructopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-fructopyranose",
            "BrachyCyc: CPD-10728",
            "MetaCyc: CPD-10728"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
        "id": "cpd22789",
        "inchikey": "LKDRXBCSQODPBY-AZGQCCRYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-L-fructopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.41;1:8:13.57;1:9:15.07;1:10:12.64;1:11:10.29",
        "pkb": "1:7:-3.45;1:8:-3.53;1:9:-3.68;1:10:-4.03;1:11:-4.86;1:12:-4.38",
        "smiles": "OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-fructofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-fructofuranose",
            "BrachyCyc: CPD-10729",
            "MetaCyc: CPD-10729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd22790",
        "inchikey": "RFSUNEUAIZKAJO-UNTFVMJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-L-fructofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.00;1:8:14.47;1:9:13.91;1:10:12.73;1:11:10.28",
        "pkb": "1:7:-2.98;1:8:-3.45;1:9:-3.69;1:10:-4.03;1:11:-4.86;1:12:-4.42",
        "smiles": "OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-fructofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-fructofuranose",
            "BrachyCyc: CPD-10730",
            "MetaCyc: CPD-10730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd22791",
        "inchikey": "RFSUNEUAIZKAJO-AZGQCCRYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-L-fructofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.00;1:8:14.47;1:9:13.91;1:10:12.73;1:11:10.28",
        "pkb": "1:7:-2.98;1:8:-3.45;1:9:-3.69;1:10:-4.03;1:11:-4.86;1:12:-4.42",
        "smiles": "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-keto-3-deoxy-D-glycero-D-galacto-nononate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-keto-3-deoxy-D-glycero-D-galacto-nononate; 2-keto-3-deoxy-D-glycero-D-galacto-nononic acid; 3-deoxy-D-glycero-D-galacto-nonulosonate; 3-deoxy-D-glycero-D-galacto-nonulosonic acid; CPD-10734; KDN",
            "MetaCyc: CPD-10734"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -185.49,
        "deltagerr": 0.45,
        "formula": "C9H15O9",
        "id": "cpd22792",
        "inchikey": "CLRLHXKNIYJWAW-QBTAGHCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "2-keto-3-deoxy-D-glycero-D-galacto-nononate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.80;1:11:14.98;1:12:14.24;1:13:12.68;1:14:13.32;1:16:2.89;1:17:11.11",
        "pkb": "1:10:-2.97;1:11:-3.27;1:12:-3.52;1:13:-3.62;1:14:-3.65;1:17:-5.17;1:18:-4.45",
        "smiles": "O=C([O-])C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-keto-3-deoxy-D-glycero-D-galacto-nononate-9-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-keto-3-deoxy-D-glycero-D-galacto-nononate 9-phosphate; 2-keto-3-deoxy-D-glycero-D-galacto-nononate-9-phosphate; 2-keto-3-deoxy-D-glycero-D-galacto-nononic acid 9-phosphate; 3-deoxy-D-glycero-D-galacto-nononate 9-phosphate; 3-deoxy-D-glycero-D-galacto-nonulosonate 9-phosphate; 3-deoxy-D-glycero-D-galacto-nonulosonic acid 9-phosphate; Kdn 9-P",
            "MetaCyc: CPD-10735"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -397.89,
        "deltagerr": 0.45,
        "formula": "C9H14O12P",
        "id": "cpd22793",
        "inchikey": "KIZXPTJSEKWTPW-YOQZMRDMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "2-keto-3-deoxy-D-glycero-D-galacto-nononate-9-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.08;1:11:14.34;1:12:13.34;1:13:12.69;1:15:6.64;1:16:11.11;1:17:1.47;1:19:2.91",
        "pkb": "1:10:-3.27;1:11:-3.54;1:12:-3.62;1:13:-3.65;1:16:-5.17",
        "smiles": "O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate; CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononic acid; CMP-3-deoxy-D-glycero-D-galacto-non-2-ulopyranosonate; CMP-3-deoxy-D-glycero-D-galacto-nononate; CMP-3-deoxy-D-glycero-D-galacto-nononic acid; CMP-3-deoxy-D-glycero-D-galacto-nonulosonate; CMP-3-deoxy-D-glycero-D-galacto-nonulosonic acid; CMP-KDN; CMP-Kdn; CMP-deaminoneuraminate; CMP-deaminoneuraminic acid",
            "MetaCyc: CPD-10737"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -615.93,
        "deltagerr": 2.98,
        "formula": "C18H26N3O16P",
        "id": "cpd22794",
        "inchikey": "SFLGTPJBQWRIMH-ZBOJUINDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.0,
        "name": "CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:14.58;1:25:12.32;1:26:13.35;1:27:13.98;1:28:12.85;1:30:2.87;1:33:1.40",
        "pkb": "1:20:4.14;1:24:-3.52;1:25:-3.62;1:26:-3.65;1:27:-3.66;1:28:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "archaetidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis-O-(geranylgeranyl)-sn-glycero-1-phospho-L-serine; 2,3-bis-O-(geranylgeranyl)-sn-glycero-1-phospho-L-serine; archaetidylserine; unsaturated archaetidylserine",
            "KEGG: C20466",
            "MetaCyc: CPD-10741"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -140.55,
        "deltagerr": 4.25,
        "formula": "C46H77NO8P",
        "id": "cpd22795",
        "inchikey": "UPNGZNGTSDAVMT-JAQDALRISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 803.0,
        "name": "archaetidylserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:2.16;1:55:1.44",
        "pkb": "1:4:-4.53;1:7:-3.89;1:54:9.38",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3'-dialdehydo-UDP-N-acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-dialdehydo-UDP-N-acetylglucosamine; 2',3'-dialdehydo-UDP-alpha-D-N-acetylglucosamine; o-UDP-GlcNAc",
            "MetaCyc: CPD-10742"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -501.87,
        "deltagerr": 1.49,
        "formula": "C17H23N3O17P2",
        "id": "cpd22796",
        "inchikey": "GJEXIZXOLURDMW-MSXXSLDFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 605.0,
        "name": "2',3'-dialdehydo-UDP-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.17;1:19:9.69;1:22:14.87;1:26:12.99;1:27:14.20;1:30:3.18;1:32:1.74",
        "pkb": "1:22:-2.98;1:24:-1.57;1:26:-3.63;1:27:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H](C=O)O[C@H](C=O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-isocitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-isocitrate; L-threo-isocitrate; L-threo-isocitric acid; pentaric acid, 3-carboxy-2,3-dideoxy-",
            "MetaCyc: CPD-10745"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -228.91,
        "deltagerr": 0.49,
        "formula": "C6H5O7",
        "id": "cpd22797",
        "inchikey": "ODBLHEXUDAPZAU-FONMRSAGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "L-isocitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:5.41;1:9:14.06;1:10:4.68;1:13:3.07",
        "pkb": "1:9:-4.02",
        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-erythro-isocitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-erythro-isocitrate",
            "MetaCyc: CPD-10747"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -228.91,
        "deltagerr": 0.49,
        "formula": "C6H5O7",
        "id": "cpd22798",
        "inchikey": "ODBLHEXUDAPZAU-VVJJHMBFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "L-erythro-isocitrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:5.41;1:9:14.06;1:10:4.68;1:13:3.07",
        "pkb": "1:9:-4.02",
        "smiles": "O=C([O-])C[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-(homo)4citrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-(homo)4citrate; tetrahomocitrate",
            "MetaCyc: CPD-10749"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -145.84,
        "deltagerr": 0.6,
        "formula": "C10H13O7",
        "id": "cpd22799",
        "inchikey": "WYDMQWDFTNHRRF-SNVBAGLBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "(R)-(homo)4citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.18;1:14:5.53;1:16:3.39;1:17:13.91",
        "pkb": "1:17:-4.07",
        "smiles": "O=C([O-])CCCCC[C@@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,4-bis(acetoamido)-2,4,6-trideoxy-beta-L-altropyranose; UDP-2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose; UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranose; xxx-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-gulopyranose",
            "MetaCyc: CPD-10752"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -429.9,
        "deltagerr": 1.69,
        "formula": "C19H28N4O16P2",
        "id": "cpd22800",
        "inchikey": "KCAODEOZHCZEBC-SXTUWYCGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.0,
        "name": "UDP-2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:13.12;1:21:12.12;1:22:9.70;1:27:13.68;1:28:14.26;1:29:12.64;1:32:3.18;1:34:1.74",
        "pkb": "1:27:-3.66;1:28:-3.36;1:29:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose; 2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranose; 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose",
            "MetaCyc: CPD-10753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.66,
        "deltagerr": 1.01,
        "formula": "C10H18N2O5",
        "id": "cpd22801",
        "inchikey": "NRXWTRNYICXMBF-SGZWNVLDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.05;1:12:13.52;1:15:14.06;1:16:11.66",
        "pkb": "1:13:-1.14;1:14:-1.77;1:15:-3.35;1:16:-4.23;1:17:-4.65",
        "smiles": "CC(=O)N[C@H]1[C@H](C)O[C@H](O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol; 2-acetamido-1,2-dideoxy-D-arabino-hex-1-enopyranose; 2-acetamido-D-glucal; 2-acetamidoglucal; 3-acetamido-5,6-dihydro-gamma-pyran-4,5-diol-6-methanol",
            "MetaCyc: CPD-10762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.65,
        "deltagerr": 1.43,
        "formula": "C8H13NO5",
        "id": "cpd22802",
        "inchikey": "LKFJQOCOGNNTCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.44;1:10:14.92;1:12:14.30;1:13:12.66",
        "pkb": "1:10:-2.99;1:11:-6.07;1:12:-3.60;1:13:-3.66;1:14:-4.79",
        "smiles": "CC(=O)NC1=COC(CO)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: methanopterin",
            "MetaCyc: CPD-10763"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -521.71,
        "deltagerr": 3.51,
        "formula": "C30H38N6O16P",
        "id": "cpd22803",
        "inchikey": "ZHAHWVAVMXKKOA-NKRFXTRVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.0,
        "name": "methanopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:18.82;1:33:8.02;1:39:4.11;1:41:13.14;1:42:13.98;1:43:12.22;1:46:3.48;1:48:1.75",
        "pkb": "1:32:2.95;1:41:-3.61;1:42:-3.68;1:43:-3.95",
        "smiles": "Cc1[nH]c2nc(N)nc(=O)c-2nc1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-glutamyl-methanopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-glutamyl-methanopterin; sarcinapterin",
            "MetaCyc: CPD-10764"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -628.69,
        "deltagerr": 3.71,
        "formula": "C35H44N7O19P",
        "id": "cpd22804",
        "inchikey": "ZZZXRXDSTUEPEK-VBKPQRTLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.0,
        "name": "alpha-glutamyl-methanopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:18.82;1:38:8.02;1:39:12.89;1:45:4.44;1:47:3.93;1:51:12.21;1:54:3.46;1:57:1.76",
        "pkb": "1:37:2.96;1:51:-3.95",
        "smiles": "Cc1[nH]c2nc(N)nc(=O)c-2nc1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-H2pterin-6-yl-methyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-H2pterin-6-yl-methyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate; 7,8-dihydropterin-6-ylmethyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate; N-[(7,8-Dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate",
            "KEGG: C20562",
            "MetaCyc: CPD-10766"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -270.11,
        "deltagerr": 3.04,
        "formula": "C18H21N6O8P",
        "id": "cpd22805",
        "inchikey": "VNLUYZYZRAWLHI-NGFQHRJXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "7,8-H2pterin-6-yl-methyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:7.64;1:19:14.19;1:21:12.77;1:24:1.24;1:25:6.24;1:33:19.55",
        "pkb": "1:3:-2.69;1:10:-0.13;1:19:-3.64;1:21:-3.65;1:33:3.16",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate; [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate",
            "MetaCyc: CPD-10767"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -279.69,
        "deltagerr": 2.86,
        "formula": "C20H27N6O8P",
        "id": "cpd22806",
        "inchikey": "ZFQSHDINJYPMCG-LBCWATLXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.13;1:26:7.66;1:27:15.27;1:28:14.17;1:29:12.92;1:31:1.50;1:33:3.40",
        "pkb": "1:22:6.49;1:24:-0.04;1:27:-3.21;1:28:-3.54;1:29:-3.61",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol; [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol",
            "MetaCyc: CPD-10768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.19,
        "deltagerr": 2.87,
        "formula": "C20H28N6O5",
        "id": "cpd22807",
        "inchikey": "DRRFDRHVSLHJGW-LBCWATLXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.13;1:26:7.62;1:27:15.87;1:28:15.08;1:29:14.09;1:30:12.90",
        "pkb": "1:22:3.40;1:24:-0.01;1:25:-2.67;1:27:-2.97;1:28:-3.21;1:29:-3.52;1:30:-3.61",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol; [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol",
            "MetaCyc: CPD-10770"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -401.51,
        "deltagerr": 3.25,
        "formula": "C25H35N6O12P",
        "id": "cpd22808",
        "inchikey": "WKBKOGZMQJTIED-IAYFEUEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.13;1:31:7.64;1:33:14.52;1:34:13.83;1:35:12.98;1:36:12.19;1:39:1.22;1:40:3.40",
        "pkb": "1:27:6.23;1:33:-3.52;1:34:-3.61;1:35:-3.68;1:36:-3.95",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl triphosphate]-D-ribitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl triphosphate]-D-ribitol; [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl triphosphate]-D-ribitol",
            "MetaCyc: CPD-10771"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -817.31,
        "deltagerr": 3.27,
        "formula": "C25H36N6O18P3",
        "id": "cpd22809",
        "inchikey": "VQNWNPAEGLRVCS-IAYFEUEDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 774.0,
        "name": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl triphosphate]-D-ribitol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.13;1:31:7.84;1:35:13.91;1:36:12.28;1:38:2.48;1:40:7.21;1:42:3.10;1:44:0.89",
        "pkb": "1:27:3.65;1:35:-3.68;1:36:-3.95",
        "smiles": "C[C@@H]1Nc2[nH+]c(N)[nH]c(=O)c2N=C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethylated 7,8-dihydromethanopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: demethylated 7,8-dihydromethanopterin; demethylated H2methanopterin",
            "MetaCyc: CPD-10772"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -521.59,
        "deltagerr": 3.37,
        "formula": "C28H34N6O16P",
        "id": "cpd22810",
        "inchikey": "HOGXLCQSFFZHQZ-XRWYNGDTSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "demethylated 7,8-dihydromethanopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:11.53;1:38:4.15;1:40:13.91;1:41:12.36;1:44:3.03;1:46:1.76",
        "pkb": "1:30:3.55;1:31:-2.44;1:33:-7.66;1:40:-3.68;1:41:-3.95",
        "smiles": "Nc1nc(=O)c2nc(CNc3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]4O)cc3)cnc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one; (R)-DHMF; Pro-AI-2",
            "EcoCyc: CPD-10773",
            "MetaCyc: CPD-10773"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.87,
        "deltagerr": 0.54,
        "formula": "C5H8O4",
        "id": "cpd22811",
        "inchikey": "CCVJVKWZZMMBHB-WVZVXSGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.58;1:8:10.46",
        "pkb": "1:6:-3.91;1:7:-9.35;1:8:-4.78;1:9:-4.40",
        "smiles": "C[C@@]1(O)OC[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one; (S)-DHMF; Pro-AI-2 (vibrio)",
            "EcoCyc: CPD-10775",
            "MetaCyc: CPD-10775"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.87,
        "deltagerr": 0.54,
        "formula": "C5H8O4",
        "id": "cpd22812",
        "inchikey": "CCVJVKWZZMMBHB-UCORVYFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "(2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.58;1:8:10.46",
        "pkb": "1:6:-3.91;1:7:-9.35;1:8:-4.78;1:9:-4.40",
        "smiles": "C[C@]1(O)OC[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran; (S)-THMF; AI-2 precursor",
            "EcoCyc: CPD-10776",
            "MetaCyc: CPD-10776"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -183.89,
        "deltagerr": 1.38,
        "formula": "C5H10O5",
        "id": "cpd22813",
        "inchikey": "BVIYGXUQVXBHQS-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.06;1:7:12.18;1:8:9.16;1:9:10.87",
        "pkb": "1:6:-3.97;1:7:-4.83;1:8:-5.21;1:9:-5.21;1:10:-4.38",
        "smiles": "C[C@]1(O)OC[C@H](O)C1(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran-borate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran-borate; (S)-THMF-borate; AI-2; AI-2 (vibrio); Autoinducer 2; auto inducer 2; autoinducer-2 (vibrio)",
            "KEGG: C16421",
            "MetaCyc: CPD-10777"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10BO7",
        "id": "cpd22814",
        "inchikey": "ACKRRKSNOOISSG-VPENINKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd15127",
        "mass": 193.0,
        "name": "(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran-borate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.89;1:11:13.26",
        "pkb": "1:3:-5.80;1:5:-4.61;1:8:-3.94;1:10:-5.03;1:11:-3.93",
        "smiles": "C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydroxoborate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydroxoborate; tetrahydroxyboranuide",
            "MetaCyc: CPD-10778"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H4BO4",
        "id": "cpd22815",
        "inchikey": "KCFLOKKYWBPKFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 79.0,
        "name": "tetrahydroxoborate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O[B-](O)(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S)-4-(1-butylthiomethyl)-1-[(9-deaza-adenin-9-yl)methyl]-3-hydroxypyrrolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S)-4-(1-butylthiomethyl)-1-[(9-deaza-adenin-9-yl)methyl]-3-hydroxypyrrolidine; 5'-butylthio-DADMe-Immucillin-A; BuT-DADMe-ImmA",
            "MetaCyc: CPD-10779"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 362.99,
        "deltagerr": 2.3,
        "formula": "C17H28N5S",
        "id": "cpd22816",
        "inchikey": "JCJLQKRSCGYNPF-GXTWGEPZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "(3R,4S)-4-(1-butylthiomethyl)-1-[(9-deaza-adenin-9-yl)methyl]-3-hydroxypyrrolidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.51",
        "pkb": "1:20:-1.25;1:21:3.65;1:22:9.16",
        "smiles": "CCCCSC[C@H]1C[NH+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AI-1 (Vibrio harveyi)",
        "abstract_compound": null,
        "aliases": [
            "Name: AI-1 (Vibrio harveyi); HAI-1; N-(3-hydroxybutanoyl)-L-homoserine lactone; autoinducer 1 (Vibrio harveyi)",
            "MetaCyc: CPD-10781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.61,
        "deltagerr": 0.94,
        "formula": "C8H13NO4",
        "id": "cpd22817",
        "inchikey": "FIXDIFPJOFIIEC-RITPCOANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "AI-1 (Vibrio harveyi)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.18;1:10:15.64",
        "pkb": "1:10:-2.60;1:11:-2.16;1:12:-7.49",
        "smiles": "C[C@@H](O)CC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AI-1-2 (Vibrio fischeri)",
        "abstract_compound": null,
        "aliases": [
            "Name: AI-1-2 (Vibrio fischeri); N-(octanoyl)-L-homoserine lactone; N-(octanoyl)homoserine lactone; VAI-1-2; VAI-2",
            "MetaCyc: CPD-10785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 117.32,
        "deltagerr": 1.12,
        "formula": "C12H21NO3",
        "id": "cpd22818",
        "inchikey": "JKEJEOJPJVRHMQ-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "AI-1-2 (Vibrio fischeri)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.71",
        "pkb": "1:14:-1.34;1:15:-7.46",
        "smiles": "CCCCCCCC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-hydroxypentadecan-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hydroxypentadecan-4-one; LAI-1; Legionella autoinducer-1",
            "MetaCyc: CPD-10787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 240.73,
        "deltagerr": 1.09,
        "formula": "C15H30O2",
        "id": "cpd22819",
        "inchikey": "BQRGHMCHOJLOLX-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "(S)-3-hydroxypentadecan-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.42",
        "pkb": "1:16:-3.49;1:17:-7.94",
        "smiles": "CCCCCCCCCCCC(=O)[C@@H](O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "creatinine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: creatinine phosphate; phosphoryl-creatinine",
            "MetaCyc: CPD-10788"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -196.17,
        "deltagerr": 2.89,
        "formula": "C4H7N3O4P",
        "id": "cpd22820",
        "inchikey": "WGFPKVYOZXLIPN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "creatinine phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.97;1:9:-2.76;1:10:2.00",
        "pkb": "1:5:7.20;1:6:-8.60;1:9:-8.75",
        "smiles": "CN1CC(=O)N(P(=O)([O-])[O-])C1=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-phosphohygromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-phosphohygromycin",
            "MetaCyc: CPD-10790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -653.41,
        "deltagerr": 5.78,
        "formula": "C20H39N3O16P",
        "id": "cpd22821",
        "inchikey": "DOGWFBOMPMPJRR-JDVAIWFUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "4-O-phosphohygromycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:12.97;1:29:13.81;1:30:11.43;1:32:1.00;1:33:6.03",
        "pkb": "1:21:9.90;1:22:7.99;1:23:8.64;1:27:-3.66;1:29:-3.72;1:30:-4.36",
        "smiles": "C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](OP(=O)([O-])[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(OC([C@H]([NH3+])CO)[C@@H](O)[C@@H](O)[C@@H]4O)O[C@H]23)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP ribose 1''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP ribose 1''-phosphate; adenosine diphosphate ribose 1'' phosphate",
            "MaizeCyc: CPD-10794",
            "MetaCyc: CPD-10794"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -798.47,
        "deltagerr": 3.78,
        "formula": "C15H20N5O17P3",
        "id": "cpd22822",
        "inchikey": "CUNFRFHBHMFVPH-TYASJMOZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.0,
        "name": "ADP ribose 1''-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.39;1:25:0.95;1:26:6.24;1:28:3.26;1:30:1.08",
        "pkb": "1:17:4.91;1:18:-7.46;1:19:-1.05;1:24:-3.96",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxooctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxooctanoate; 3-oxooctanoic acid",
            "MetaCyc: CPD-10799"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 21.72,
        "deltagerr": 0.48,
        "formula": "C8H13O3",
        "id": "cpd22823",
        "inchikey": "FWNRRWJFOZIGQZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "3-oxooctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.48;1:10:4.58",
        "pkb": "1:9:-7.54",
        "smiles": "CCCCCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-oxooctanoyl)-L-homoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-oxooctanoyl)-L-homoserine",
            "MetaCyc: CPD-10800"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.14,
        "deltagerr": 0.68,
        "formula": "C12H20NO5",
        "id": "cpd22824",
        "inchikey": "VUBQCPVNCMCCJD-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "N-(3-oxooctanoyl)-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.38;1:13:18.84;1:14:15.93;1:17:3.72",
        "pkb": "1:14:-2.40;1:15:-7.94;1:16:-3.91",
        "smiles": "CCCCCC(=O)CC(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-hydroxybutanoyl)-L-homoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-hydroxybutanoyl)-L-homoserine",
            "MetaCyc: CPD-10801"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.68,
        "deltagerr": 0.44,
        "formula": "C8H14NO5",
        "id": "cpd22825",
        "inchikey": "MQANMGTXMZAGOA-RITPCOANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "N-(3-hydroxybutanoyl)-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.91;1:10:16.13;1:11:15.48;1:13:3.81",
        "pkb": "1:10:-2.40;1:11:-2.60;1:12:-2.16",
        "smiles": "C[C@@H](O)CC(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-oxododecanoyl)-L-homoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-oxododecanoyl)-L-homoserine",
            "MetaCyc: CPD-10802"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 107.78,
        "deltagerr": 0.98,
        "formula": "C16H28NO5",
        "id": "cpd22826",
        "inchikey": "WOIAAVJAGKBTTQ-AWEZNQCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "N-(3-oxododecanoyl)-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.38;1:17:18.78;1:18:15.93;1:21:3.72",
        "pkb": "1:18:-2.40;1:19:-7.94;1:20:-3.91",
        "smiles": "CCCCCCCCCC(=O)CC(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-oxohexanoyl)-L-homoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-oxohexanoyl)-L-homoserine; N-(3-oxohexanoyl)homoserine",
            "MetaCyc: CPD-10804"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.17,
        "deltagerr": 0.56,
        "formula": "C10H16NO5",
        "id": "cpd22827",
        "inchikey": "IOLRRXBVOVVELV-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "N-(3-oxohexanoyl)-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.38;1:11:18.70;1:12:15.93;1:15:3.85",
        "pkb": "1:12:-2.40;1:13:-7.94;1:14:-3.91",
        "smiles": "CCCC(=O)CC(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(octanoyl)-L-homoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(octanoyl)-L-homoserine; N-(octanoyl)homoserine",
            "MetaCyc: CPD-10805"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 72.27,
        "deltagerr": 0.72,
        "formula": "C12H22NO4",
        "id": "cpd22828",
        "inchikey": "DFDLFCATYPBJHB-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "N-(octanoyl)-L-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.47;1:14:15.96;1:16:3.98",
        "pkb": "1:14:-2.40;1:15:-1.34",
        "smiles": "CCCCCCCC(=O)N[C@@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-nonenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-HNE; 4-hydroxy-2-nonenal; 4-hydroxynon-2-enal; 4-hydroxynonenal; 4HNE",
            "AraCyc: CPD-10806",
            "CornCyc: CPD-10806",
            "MetaCyc: CPD-10806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.18,
        "deltagerr": 0.64,
        "formula": "C9H16O2",
        "id": "cpd22829",
        "inchikey": "JVJFIQYAHPMBBX-FNORWQNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "4-hydroxy-2-nonenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.86",
        "pkb": "1:10:-5.22;1:11:-2.86",
        "smiles": "CCCCCC(O)/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "enolaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: enolaldehyde",
            "MetaCyc: CPD-10807"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.6,
        "deltagerr": 0.25,
        "formula": "C3H4O2",
        "id": "cpd22830",
        "inchikey": "QRFGDGZPNFSNCE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "enolaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.92",
        "pkb": "1:4:-6.00;1:5:-3.39",
        "smiles": "C=C(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydroneopterin 2',3'-cyclic phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydroneopterin 2',3'-cyclic phosphate; 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate; 7,8-dihydroneopterin 2',3'-cyclic phosphate",
            "KEGG: C20567",
            "MetaCyc: CPD-10812"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -218.23,
        "deltagerr": 2.93,
        "formula": "C9H11N5O6P",
        "id": "cpd22831",
        "inchikey": "QXDMVWOCXHMTPE-XINAWCOVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "7,8-dihydroneopterin 2',3'-cyclic phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.56;1:8:7.62;1:10:17.99;1:13:17.53;1:15:12.95;1:20:1.84",
        "pkb": "1:3:0.19;1:6:-5.10;1:13:-1.54;1:15:-3.72",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)([O-])O1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly-pro",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-L-Pro; gly-pro; glycyl-L-proline; glycylproline",
            "BrachyCyc: CPD-10814",
            "EcoCyc: CPD-10814",
            "MetaCyc: CPD-10814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.94,
        "deltagerr": 1.49,
        "formula": "C7H12N2O3",
        "id": "cpd22832",
        "inchikey": "KZNQNBZMBZJQJO-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "gly-pro",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.61",
        "pkb": "1:8:8.13;1:10:-4.39",
        "smiles": "[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Methyl phosphate; methylphosphate; monomethyl phosphate; phosphoric acid, monomethyl ester",
            "MetaCyc: CPD-10815"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -217.08,
        "deltagerr": 0.32,
        "formula": "CH3O4P",
        "id": "cpd22833",
        "inchikey": "CAAULPUQFIIOTL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "O-Methyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:1.83;1:4:6.85",
        "pkb": "",
        "smiles": "COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-beta-D-Galactopyranosyl myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-beta-D-Galactopyranosyl myo-inositol; 6-O-beta-D-galactopyranosyl myo-inositol; inositol-beta-galactoside",
            "MetaCyc: CPD-10816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.39,
        "deltagerr": 1.82,
        "formula": "C12H22O11",
        "id": "cpd22834",
        "inchikey": "VCWMRQDBPZKXKG-OSOMVMCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "6-O-beta-D-Galactopyranosyl myo-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.90;1:15:14.87;1:16:13.78;1:17:14.39;1:18:15.46;1:19:12.48;1:20:13.30;1:21:11.98",
        "pkb": "1:14:-3.65;1:15:-3.68;1:16:-3.65;1:17:-3.65;1:18:-3.65;1:19:-3.65;1:20:-3.65;1:21:-3.95",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chlorocarbonyl-4-hydroxy-penta-2,4-dienate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chlorocarbonyl-4-hydroxy-penta-2,4-dienate",
            "MetaCyc: CPD-10821"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.2,
        "deltagerr": 1.15,
        "formula": "C6H4ClO4",
        "id": "cpd22835",
        "inchikey": "IXBJPYLKCPOFEX-BXTBVDPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "5-chlorocarbonyl-4-hydroxy-penta-2,4-dienate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:8.39;1:10:3.41",
        "pkb": "1:8:-5.87;1:9:-7.88",
        "smiles": "O=C([O-])/C=C\\C(O)=C/C(=O)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-aminoethyl)-pyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-aminoethyl)-pyridine; 2-(2-aminoethyl)pyridine; 2-(2-pyridyl)ethylamine; 2-pyridin-2-ylethanamine; 2-pyridineethanamine; 2-pyridylethylamine; alpha-pyridylethylamine; demethylbetahistine",
            "MetaCyc: CPD-10829"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 140.81,
        "deltagerr": 0.8,
        "formula": "C7H11N2",
        "id": "cpd22836",
        "inchikey": "XPQIPUZPSLAZDV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "2-(2-aminoethyl)-pyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:9.60;1:9:3.96",
        "smiles": "[NH3+]CCc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-3-ketoadipyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-3-ketoadipyl-CoA; 4-methyl-3-oxoadipyl-CoA; 4-methyl-beta-ketoadipyl-CoA",
            "MetaCyc: CPD-10832"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -495.88,
        "deltagerr": 2.0,
        "formula": "C28H39N7O20P3S",
        "id": "cpd22837",
        "inchikey": "OWLTYHQJECVUBE-RXHYMOQPSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 923.0,
        "name": "4-methyl-3-ketoadipyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:4.06;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.21",
        "pkb": "1:32:4.94;1:33:-7.46;1:34:-1.06",
        "smiles": "CC(CC(=O)[O-])C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-cis-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-cis-dienelactone; 3-methyl-dienelactone",
            "MetaCyc: CPD-10834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.71,
        "deltagerr": 1.51,
        "formula": "C7H5O4",
        "id": "cpd22838",
        "inchikey": "BTBYWUKVNBYVCS-HWKANZROSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "3-methyl-cis-dienelactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.00",
        "pkb": "1:10:-6.96",
        "smiles": "CC1=CC(=O)O/C1=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichlorotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichlorotoluene",
            "MetaCyc: CPD-10837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.6,
        "deltagerr": 0.39,
        "formula": "C7H6Cl2",
        "id": "cpd22839",
        "inchikey": "KFAKZJUYBOYVKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "2,5-dichlorotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dichlorotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dichlorotoluene",
            "MetaCyc: CPD-10838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.6,
        "deltagerr": 0.39,
        "formula": "C7H6Cl2",
        "id": "cpd22840",
        "inchikey": "WYUIWKFIFOJVKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "3,4-dichlorotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dichloro-6-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-3,4-dichloro-6-methylcyclohexa-3,5-diene-1,2-diol; 3,4-dichloro-6-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene; 3,4-dichlorotoluene dihydrodiol",
            "MetaCyc: CPD-10839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.07,
        "deltagerr": 1.59,
        "formula": "C7H8Cl2O2",
        "id": "cpd22841",
        "inchikey": "HAEZWMIMFXBBFL-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "3,4-dichloro-6-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.37;1:11:12.60",
        "pkb": "1:10:-3.46;1:11:-3.82",
        "smiles": "CC1=CC(Cl)=C(Cl)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dichloro-6-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dichloro-6-methylcatechol",
            "MetaCyc: CPD-10840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.1,
        "deltagerr": 1.06,
        "formula": "C7H6Cl2O2",
        "id": "cpd22842",
        "inchikey": "VKCSWICBDWFLLJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "3,4-dichloro-6-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.65;1:11:7.65",
        "pkb": "1:10:-6.91;1:11:-7.39",
        "smiles": "Cc1cc(Cl)c(Cl)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dichloro-5-methyl-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dichloro-5-methyl-muconate",
            "MetaCyc: CPD-10841"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.71,
        "deltagerr": 1.66,
        "formula": "C7H4Cl2O4",
        "id": "cpd22843",
        "inchikey": "CSFMAYVOTFCDTC-LDIADDGTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "2,3-dichloro-5-methyl-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.73;1:13:2.85",
        "pkb": "",
        "smiles": "C/C(=C/C(Cl)=C(/Cl)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-2-methyl-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-2-methyl-dienelactone",
            "MetaCyc: CPD-10842"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -105.09,
        "deltagerr": 2.49,
        "formula": "C7H4ClO4",
        "id": "cpd22844",
        "inchikey": "XYOSONPHVWTSJL-PLNGDYQASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "5-chloro-2-methyl-dienelactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.19",
        "pkb": "1:11:-7.01",
        "smiles": "CC1=C/C(=C(/Cl)C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-2-methyl-maleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-2-methyl-maleylacetate",
            "MetaCyc: CPD-10843"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -123.74,
        "deltagerr": 0.78,
        "formula": "C7H5ClO5",
        "id": "cpd22845",
        "inchikey": "MSSBQQMQTYJNHE-IHWYPQMZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "5-chloro-2-methyl-maleylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.94;1:10:2.44;1:13:3.54",
        "pkb": "1:9:-7.56",
        "smiles": "C/C(=C/C(=O)C(Cl)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-3-methyl-maleylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-3-methyl-maleylacetate",
            "MetaCyc: CPD-10846"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -175.71,
        "deltagerr": 1.06,
        "formula": "C7H5ClO5",
        "id": "cpd22846",
        "inchikey": "DIVQZDMOIKAXFC-ZZXKWVIFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "2-chloro-3-methyl-maleylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:15.27;1:11:3.72;1:12:1.99",
        "pkb": "1:9:-7.93",
        "smiles": "C/C(C(=O)CC(=O)[O-])=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-3-methyl-dienelactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-3-methyl-dienelactone",
            "MetaCyc: CPD-10848"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.75,
        "deltagerr": 2.53,
        "formula": "C7H4ClO4",
        "id": "cpd22847",
        "inchikey": "QSJKYXQBAJXGNN-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "2-chloro-3-methyl-dienelactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.65",
        "pkb": "1:11:-7.35",
        "smiles": "CC1=C(Cl)C(=O)O/C1=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichloro-3-methyl-muconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichloro-3-methyl-muconolactone",
            "MetaCyc: CPD-10851"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -143.56,
        "deltagerr": 1.35,
        "formula": "C7H5Cl2O4",
        "id": "cpd22848",
        "inchikey": "SZWLKMNDJDVAHQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "2,5-dichloro-3-methyl-muconolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.63;1:11:3.26",
        "pkb": "1:12:-7.22",
        "smiles": "CC1=C(Cl)C(=O)OC1C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichloro-3-methyl-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichloro-3-methyl-muconate",
            "MetaCyc: CPD-10853"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -132.63,
        "deltagerr": 1.62,
        "formula": "C7H4Cl2O4",
        "id": "cpd22849",
        "inchikey": "VZTAXNZJLYAMBI-ZUVMSYQZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "2,5-dichloro-3-methyl-muconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.49;1:13:2.73",
        "pkb": "",
        "smiles": "CC(/C=C(/Cl)C(=O)[O-])=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dichloro-4-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dichloro-4-methylcatechol",
            "MetaCyc: CPD-10855"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.18,
        "deltagerr": 1.06,
        "formula": "C7H6Cl2O2",
        "id": "cpd22850",
        "inchikey": "CHQNQSPYETYIHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "3,6-dichloro-4-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.81;1:11:7.48",
        "pkb": "1:10:-7.34;1:11:-7.39",
        "smiles": "Cc1cc(Cl)c(O)c(O)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dichlorotoluene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-4,6-dichloro-3-methylcyclohexa-3,5-diene-1,2-diol; 2,4-dichlorotoluene dihydrodiol; 4,6-dichloro-3-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene",
            "MetaCyc: CPD-10856"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.99,
        "deltagerr": 1.55,
        "formula": "C7H8Cl2O2",
        "id": "cpd22851",
        "inchikey": "VDFGOHREQMFVSY-NKWVEPMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "2,4-dichlorotoluene dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.33;1:11:12.64",
        "pkb": "1:10:-3.48;1:11:-3.80",
        "smiles": "CC1=C(Cl)C=C(Cl)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichlorotoluene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-3,6-dichloro-4-methylcyclohexa-3,5-diene-1,2-diol; 2,5-dichlorotoluene dihydrodiol; 3,6-dichloro-4-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene",
            "MetaCyc: CPD-10857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.99,
        "deltagerr": 1.55,
        "formula": "C7H8Cl2O2",
        "id": "cpd22852",
        "inchikey": "GZBQSTOJPZXQTH-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "2,5-dichlorotoluene dihydrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.81;1:11:12.38",
        "pkb": "1:10:-3.81;1:11:-3.81",
        "smiles": "CC1=C(Cl)[C@H](O)[C@H](O)C(Cl)=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichloro-benzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichloro-benzyl alcohol",
            "MetaCyc: CPD-10858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.19,
        "deltagerr": 0.35,
        "formula": "C7H6Cl2O",
        "id": "cpd22853",
        "inchikey": "LCEIGNVIDJNUGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "2,5-dichloro-benzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.62",
        "pkb": "1:10:-2.97",
        "smiles": "OCc1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichloro-benzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichloro-benzaldehyde",
            "MetaCyc: CPD-10859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.82,
        "deltagerr": 0.38,
        "formula": "C7H4Cl2O",
        "id": "cpd22854",
        "inchikey": "BUXHYMZMVMNDMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "2,5-dichloro-benzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.24",
        "smiles": "O=Cc1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichlorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichlorobenzoate; 2,5-dichlorobenzoic acid",
            "MetaCyc: CPD-10860"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.6,
        "deltagerr": 0.71,
        "formula": "C7H3Cl2O2",
        "id": "cpd22855",
        "inchikey": "QVTQYSFCFOGITD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "2,5-dichlorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.88",
        "pkb": "",
        "smiles": "O=C([O-])c1cc(Cl)ccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichloro-4-methyl-muconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichloro-4-methyl-muconolactone",
            "MetaCyc: CPD-10861"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -144.47,
        "deltagerr": 1.29,
        "formula": "C7H5Cl2O4",
        "id": "cpd22856",
        "inchikey": "OWFNQSUVNYAOKE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "2,5-dichloro-4-methyl-muconolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.26",
        "pkb": "1:12:-7.22",
        "smiles": "CC1(C(Cl)C(=O)[O-])C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-4-hydroxyphenylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-4-hydroxyphenylacetate; 3-chloro-4-hydroxyphenylacetic acid",
            "MetaCyc: CPD-10862"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.7,
        "deltagerr": 0.57,
        "formula": "C8H6ClO3",
        "id": "cpd22857",
        "inchikey": "IYTUKSIOQKTZEG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "3-chloro-4-hydroxyphenylacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.94;1:11:3.46",
        "pkb": "1:10:-6.73",
        "smiles": "O=C([O-])Cc1ccc(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-DCP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-DCP; 2,3-dichlorophenol",
            "MetaCyc: CPD-10864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.34,
        "deltagerr": 0.58,
        "formula": "C6H4Cl2O",
        "id": "cpd22858",
        "inchikey": "UMPSXRYVXUPCOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "2,3-DCP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.36",
        "pkb": "1:9:-7.06",
        "smiles": "Oc1cccc(Cl)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromo-4-chlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-bromo-4-chlorophenol",
            "MetaCyc: CPD-10867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.14,
        "deltagerr": 1.16,
        "formula": "C6H4BrClO",
        "id": "cpd22859",
        "inchikey": "ZIYRDJLAJYTELF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "2-bromo-4-chlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.60",
        "pkb": "1:9:-6.98",
        "smiles": "Oc1ccc(Cl)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-5-fluorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-5-fluorocatechol",
            "MetaCyc: CPD-10876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.6,
        "deltagerr": 1.49,
        "formula": "C6H4ClFO2",
        "id": "cpd22860",
        "inchikey": "IQLRXFKHHUGYDC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "3-chloro-5-fluorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.95;1:10:7.65",
        "pkb": "1:9:-7.01;1:10:-7.31",
        "smiles": "Oc1cc(F)cc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-6-fluorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-6-fluorocatechol",
            "MetaCyc: CPD-10877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.84,
        "deltagerr": 1.49,
        "formula": "C6H4ClFO2",
        "id": "cpd22861",
        "inchikey": "QDLYKRRDQRMUKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "3-chloro-6-fluorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.23;1:10:10.82",
        "pkb": "1:9:-7.43;1:10:-6.60",
        "smiles": "Oc1c(F)ccc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-3-fluorocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-3-fluorocatechol",
            "MetaCyc: CPD-10878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.54,
        "deltagerr": 1.49,
        "formula": "C6H4ClFO2",
        "id": "cpd22862",
        "inchikey": "VOKZKKQJYZTNAN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "5-chloro-3-fluorocatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.80;1:10:11.17",
        "pkb": "1:9:-7.01;1:10:-6.56",
        "smiles": "Oc1cc(Cl)cc(F)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-4-fluoromuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-fluoromuconate",
            "MetaCyc: CPD-10880"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2ClFO4",
        "id": "cpd22863",
        "inchikey": "LIBQKSZWDVZWAH-DXLKSGPOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "2-chloro-4-fluoromuconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.63;1:11:2.79",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(F)\\C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-5-fluoromuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-5-fluoromuconate",
            "MetaCyc: CPD-10881"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2ClFO4",
        "id": "cpd22864",
        "inchikey": "AUZQKGNNVCTGOX-ZPUQHVIOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "2-chloro-5-fluoromuconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.25;1:11:2.41",
        "pkb": "",
        "smiles": "O=C([O-])/C(F)=C\\C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chloro-2-fluoromuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chloro-2-fluoromuconate",
            "MetaCyc: CPD-10882"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2ClFO4",
        "id": "cpd22865",
        "inchikey": "JPKUBNZBYDXTAQ-DXLKSGPOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "4-chloro-2-fluoromuconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.59;1:11:2.53",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(Cl)\\C=C(\\F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-4-fluoromuconolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-fluoromuconolactone",
            "MetaCyc: CPD-10884"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3ClFO4",
        "id": "cpd22866",
        "inchikey": "BBAKTVCTZKYZGA-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "2-chloro-4-fluoromuconolactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.37;1:10:3.39",
        "pkb": "1:11:-7.30",
        "smiles": "O=C([O-])C[C@@]1(F)C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dimethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dimethylphenol",
            "MetaCyc: CPD-10888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.49,
        "deltagerr": 0.79,
        "formula": "C8H10O",
        "id": "cpd22867",
        "inchikey": "YCOXTKKNXUZSKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "3,4-dimethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.47",
        "pkb": "1:9:-5.44",
        "smiles": "Cc1ccc(O)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDMP",
        "abstract_compound": null,
        "aliases": [
            "Name: DDMP; methodichlorophen; metoprine",
            "MetaCyc: CPD-10891"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 76.62,
        "deltagerr": 2.44,
        "formula": "C11H11Cl2N4",
        "id": "cpd22868",
        "inchikey": "VQJHOPSWBGJHQS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "DDMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:17.21",
        "pkb": "1:15:-6.59;1:16:7.93;1:17:1.18",
        "smiles": "Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3, 7, 3', 4'-tetrasulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3, 3', 4', 7-tetrasulfate; quercetin 3, 7, 3', 4'-tetrasulfate; quercetin 3, 7, 3', 4'-tetrasulphate; quercetin 3, 7, 3, 4-tetrasulphate",
            "AraCyc: CPD-10894",
            "BrachyCyc: CPD-10894",
            "MaizeCyc: CPD-10894",
            "MetaCyc: CPD-10894",
            "PlantCyc: CPD-10894"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -635.08,
        "deltagerr": 3.86,
        "formula": "C15H5O19S4",
        "id": "cpd22869",
        "inchikey": "OMQGPSILOWIPLU-UHFFFAOYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "quercetin 3, 7, 3', 4'-tetrasulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:6.66;1:20:-2.20;1:23:-3.49;1:26:-2.66;1:29:-3.04",
        "pkb": "1:16:-6.76;1:17:-9.07;1:30:-5.47",
        "smiles": "O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc([O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3' methylquercetin 3-sulphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3' methylquercetin 3-sulphate; isorhamnetin 3-sulfate; isorhamnetin 3-sulphate",
            "AraCyc: CPD-10900",
            "BrachyCyc: CPD-10900",
            "MaizeCyc: CPD-10900",
            "MetaCyc: CPD-10900",
            "PlantCyc: CPD-10900"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -276.93,
        "deltagerr": 2.8,
        "formula": "C16H10O10S",
        "id": "cpd22870",
        "inchikey": "CZFNXFXZXWDYMZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "3' methylquercetin 3-sulphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:6.36;1:18:9.04;1:19:7.92;1:23:-2.42",
        "pkb": "1:17:-7.70;1:18:-5.55;1:19:-6.40;1:20:-9.06;1:24:-4.80;1:25:-5.57",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2OS(=O)(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R,S)-alpha-(fluoromethyl)histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-alpha-(fluoromethyl)histidine; alpha-amino-alpha-(fluoromethyl)imidazole-4-propionic acid; alpha-fluoromethylhistidine; alpha-monofluoromethyl histidine; alpha-monofluoromethylhistidine; histidine, alpha-(fluoromethyl)-",
            "MetaCyc: CPD-10901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10FN3O2",
        "id": "cpd22871",
        "inchikey": "AJFGLTPLWPTALJ-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "(R,S)-alpha-(fluoromethyl)histidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.10;1:13:1.90",
        "pkb": "1:9:8.33;1:11:6.43",
        "smiles": "[NH3+][C@@](CF)(Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-methylhistidine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-methylhistidine; histidine, alpha-methyl-",
            "MetaCyc: CPD-10906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.24,
        "deltagerr": 1.17,
        "formula": "C7H11N3O2",
        "id": "cpd22872",
        "inchikey": "HRRYYCWYCMJNGA-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "alpha-methylhistidine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.10;1:12:1.94",
        "pkb": "1:8:9.50;1:10:6.13",
        "smiles": "C[C@]([NH3+])(Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "histidine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: histidine methyl ester; methyl L-histidinate",
            "MetaCyc: CPD-10907"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -41.48,
        "deltagerr": 1.21,
        "formula": "C7H12N3O2",
        "id": "cpd22873",
        "inchikey": "BXRMEWOQUXOLDH-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "histidine methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.92",
        "pkb": "1:8:7.16;1:9:6.40;1:11:-7.52",
        "smiles": "COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methyl deoxycytidine-5'-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methyl deoxycytidine-5'-triphosphate; 5-methyl-2'-deoxycytidine-5'-triphosphate; 5-methyl-dCTP; 5-methyldeoxycytidine triphosphate; [[[5-[(4-amino-5-methyl-2-oxo-1H-pyrimidin-1-yl)]-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxyphosphonic acid; cytidine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-methyl-",
            "EcoCyc: CPD-1094",
            "MetaCyc: CPD-1094"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -566.11,
        "deltagerr": 1.21,
        "formula": "C10H15N3O13P3",
        "id": "cpd22874",
        "inchikey": "NGYHUCPPLJOZIX-XLPZGREQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "5-methyl deoxycytidine-5'-triphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.21;1:14:13.99;1:16:7.42;1:18:2.49;1:20:3.25;1:22:0.89",
        "pkb": "1:12:4.53;1:14:-3.24;1:24:-4.78",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-1100",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1100",
            "CornCyc: CPD-1100",
            "MetaCyc: CPD-1100"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H85N3O26R",
        "id": "cpd22875",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-1100",
        "notes": [
            "GC"
        ],
        "pka": "1:52:12.85;1:53:12.11;1:65:13.30;1:67:14.00;1:68:12.47;1:69:11.66;1:71:2.85",
        "pkb": "1:58:1.80;1:65:-3.63;1:67:-3.69;1:68:-3.95;1:69:-3.96",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isorhamnetin 3, 4'-bisulphate",
        "abstract_compound": null,
        "aliases": [
            "Name: isorhamnetin 3, 4'-bisulfate; isorhamnetin 3, 4'-bisulphate",
            "AraCyc: CPD-11018",
            "BrachyCyc: CPD-11018",
            "MaizeCyc: CPD-11018",
            "MetaCyc: CPD-11018",
            "PlantCyc: CPD-11018"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -391.43,
        "deltagerr": 3.04,
        "formula": "C16H9O13S2",
        "id": "cpd22876",
        "inchikey": "XHPUGIGTDBEOQX-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "isorhamnetin 3, 4'-bisulphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:6.36;1:18:7.95;1:22:-2.90;1:25:-2.28",
        "pkb": "1:17:-7.70;1:18:-6.40;1:19:-9.06;1:26:-4.82;1:27:-5.58",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxopent-5-chloro-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-2-chloro-5-oxohex-3-enedioate; 2-oxopent-5-chloro-3-enoate",
            "MetaCyc: CPD-11019"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -173.21,
        "deltagerr": 0.89,
        "formula": "C6H3ClO5",
        "id": "cpd22877",
        "inchikey": "QHFMOLUZUANZPU-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "2-oxopent-5-chloro-3-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.43;1:11:2.42",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)/C=C\\C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-4-hydroxy-2-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-4-hydroxy-2-oxopentanoate; 5-chloro-4-hydroxy-2-oxovalerate",
            "MetaCyc: CPD-11020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -153.92,
        "deltagerr": 0.62,
        "formula": "C5H6ClO4",
        "id": "cpd22878",
        "inchikey": "FHWPHVIGZZAXIQ-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "5-chloro-4-hydroxy-2-oxopentanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.20;1:9:2.80",
        "pkb": "1:7:-3.16;1:8:-9.71",
        "smiles": "O=C([O-])C(=O)C[C@H](O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-1H-imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-1H-imidazole; 1-methyl-1H-imidazole; 1-methylimidazole; 1H-Imidazole, 1-methyl-; N-Methylimidazole",
            "MetaCyc: CPD-11021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.29,
        "deltagerr": 0.98,
        "formula": "C4H6N2",
        "id": "cpd22879",
        "inchikey": "MCTWTZJPVLRJOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "1-Methyl-1H-imidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:6.58",
        "smiles": "Cn1ccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-1108",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1108",
            "AraCyc: CPD-1108",
            "BrachyCyc: CPD-1108",
            "ChlamyCyc: CPD-1108",
            "CornCyc: CPD-1108",
            "MetaCyc: CPD-1108"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15O16P2R2",
        "id": "cpd22880",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-1108",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.98;1:15:14.60;1:16:12.46;1:17:13.08;1:18:1.08;1:20:1.92;1:22:6.19",
        "pkb": "1:12:-5.26;1:14:-3.67;1:15:-3.67;1:16:-3.67;1:17:-3.67",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-1109",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1109",
            "MetaCyc: CPD-1109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO6R",
        "id": "cpd22881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-1109",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.85;1:9:14.90;1:11:12.97;1:12:14.25;1:13:11.71",
        "pkb": "1:9:-2.98;1:10:1.77;1:11:-3.63;1:12:-3.52;1:13:-4.23;1:14:-4.55",
        "smiles": "*C(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-1115",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-1115"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17O12PR",
        "id": "cpd22882",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-1115",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.34;1:13:15.38;1:14:13.94;1:15:14.60;1:16:12.93;1:17:13.47;1:18:1.83",
        "pkb": "1:11:-5.26;1:12:-3.40;1:13:-3.65;1:14:-3.65;1:15:-3.65;1:16:-3.67;1:17:-3.67",
        "smiles": "*C(=O)OCC(O)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-5-chloro-4-pentenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-5-chloro-2-oxopent-3-enoate; 2-oxo-5-chloro-4-pentenoate",
            "MetaCyc: CPD-11169"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.8,
        "deltagerr": 0.61,
        "formula": "C5H4ClO3",
        "id": "cpd22883",
        "inchikey": "SPEALOOYOUHCOT-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "2-oxo-5-chloro-4-pentenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.68",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)/C=C\\CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-2,4-penta-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-2,4-penta-dienoate",
            "MetaCyc: CPD-11172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.79,
        "deltagerr": 0.53,
        "formula": "C5H7NO2",
        "id": "cpd22884",
        "inchikey": "WLGYAHUXLJQXLC-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "2-amino-2,4-penta-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.25",
        "pkb": "1:6:8.15",
        "smiles": "C=C/C=C(/[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-1119",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1119",
            "MetaCyc: CPD-1119"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15NO9R",
        "id": "cpd22885",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-1119",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.81;1:12:15.71;1:14:14.64;1:15:14.06;1:16:12.90;1:17:2.54;1:19:11.11",
        "pkb": "1:12:-2.97;1:13:1.67;1:14:-3.10;1:15:-3.52;1:16:-3.63;1:19:-5.17",
        "smiles": "*C(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GMP-MOR",
        "abstract_compound": null,
        "aliases": [
            "Name: GMP-MOR; guanosine 5'-monophosphomorpholidate; guanosine 5-monophosphomorpholidate",
            "EcoCyc: CPD-11209",
            "MetaCyc: CPD-11209"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -264.08,
        "deltagerr": 3.47,
        "formula": "C14H20N6O8P",
        "id": "cpd22886",
        "inchikey": "XOYIJFWXUQCONN-QYVSTXNMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "GMP-MOR",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:10.16;1:21:13.98;1:22:12.46;1:25:2.33",
        "pkb": "1:15:-5.50;1:16:0.50;1:17:-2.67;1:21:-3.67;1:22:-3.85;1:26:-4.14",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])N3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chlorocarbonyl-2-hydroxy-penta-2,4-dienate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chlorocarbonyl-2-hydroxy-penta-2,4-dienate",
            "MetaCyc: CPD-11210"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.2,
        "deltagerr": 1.15,
        "formula": "C6H4ClO4",
        "id": "cpd22887",
        "inchikey": "CYWRXIILQMXSGY-HSFFGMMNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "5-chlorocarbonyl-2-hydroxy-penta-2,4-dienate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:10.86;1:10:2.79",
        "pkb": "1:8:-6.46;1:9:-7.35",
        "smiles": "O=C(Cl)/C=C\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-thyroxine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-thyroxine; O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine; dextrothyroxine",
            "MetaCyc: CPD-11211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.49,
        "deltagerr": 4.21,
        "formula": "C15H11I4NO4",
        "id": "cpd22888",
        "inchikey": "XUIIKFGFIJCVMT-GFCCVEGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 777.0,
        "name": "D-thyroxine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:7.43;1:22:0.27",
        "pkb": "1:20:9.43;1:21:-6.92;1:24:-3.79",
        "smiles": "[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-bromobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-bromobenzoate",
            "MetaCyc: CPD-11213"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.15,
        "deltagerr": 0.71,
        "formula": "C7H4BrO2",
        "id": "cpd22889",
        "inchikey": "TUXYZHVUPGXXQG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "4-bromobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.04",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-iodobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-iodobenzoate",
            "MetaCyc: CPD-11214"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 5.0,
        "deltagerr": 0.71,
        "formula": "C7H4IO2",
        "id": "cpd22890",
        "inchikey": "GHICCUXQJBDNRN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "4-iodobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.05",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(I)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-bromobenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-bromobenzoyl-CoA",
            "MetaCyc: CPD-11218"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -395.91,
        "deltagerr": 2.13,
        "formula": "C28H35BrN7O17P3S",
        "id": "cpd22891",
        "inchikey": "ZOGDCJZPJVBGQV-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.0,
        "name": "4-bromobenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:38:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-iodobenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-iodobenzoyl-CoA",
            "MetaCyc: CPD-11219"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -733.51,
        "deltagerr": 3.85,
        "formula": "C28H35IN7O17P3S",
        "id": "cpd22892",
        "inchikey": "AVVQLFMXWCHRDZ-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 997.0,
        "name": "4-iodobenzoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:38:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:38:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(I)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-carboxy-3-chloro-4,5-dihydroxycyclohexa-2,6-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4S)-5-chloro-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate; 1-carboxy-3-chloro-4,5-dihydroxycyclohexa-2,6-diene; 3-chlorobenzoate-cis-4,5-diol; 5-chlorobenzoate-cis-3,4-diol",
            "MetaCyc: CPD-11220"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -129.85,
        "deltagerr": 1.24,
        "formula": "C7H6ClO4",
        "id": "cpd22893",
        "inchikey": "GNYUNLRRAAQENB-NTSWFWBYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "1-carboxy-3-chloro-4,5-dihydroxycyclohexa-2,6-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.59;1:10:12.70;1:11:3.54",
        "pkb": "1:9:-3.39;1:10:-3.79",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@H](O)C(Cl)=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-carboxy-3-chloro-3,4-dihydroxycyclohexa-1,5-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-carboxy-3-chloro-3,4-dihydroxycyclohexa-1,5-diene; 3-chlorobenzoate-cis-3,4-diol",
            "MetaCyc: CPD-11221"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -130.76,
        "deltagerr": 1.27,
        "formula": "C7H6ClO4",
        "id": "cpd22894",
        "inchikey": "XEMKTGYOKZODKM-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "1-carboxy-3-chloro-3,4-dihydroxycyclohexa-1,5-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:13.59;1:10:3.54;1:12:11.18",
        "pkb": "1:9:-3.80;1:12:-4.49",
        "smiles": "O=C([O-])C1=C[C@](O)(Cl)[C@@H](O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-3,4-dihydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-3,4-dihydroxybenzoate; 5-chloro-3,4-dihydroxybenzoic acid; 5-chloroprotocatechuate; 5-chloroprotocatehuic acid",
            "MetaCyc: CPD-11222"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -115.0,
        "deltagerr": 1.01,
        "formula": "C7H4ClO4",
        "id": "cpd22895",
        "inchikey": "GGUNECQLDCNDDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "5-chloro-3,4-dihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.82;1:10:8.27;1:12:4.00",
        "pkb": "1:9:-6.68;1:10:-7.15",
        "smiles": "O=C([O-])c1cc(O)c(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-chloro-2-hydroxy-4-carboxymuconate-6-semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-chloro-2-hydroxy-4-carboxymuconate-6-semialdehyde",
            "MetaCyc: CPD-11223"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -195.95,
        "deltagerr": 1.35,
        "formula": "C7H3ClO6",
        "id": "cpd22896",
        "inchikey": "RCOPGPSOOZZYBB-NAOWAUKJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "6-chloro-2-hydroxy-4-carboxymuconate-6-semialdehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.67;1:12:2.23;1:13:2.98",
        "pkb": "1:9:-6.90;1:10:-9.61",
        "smiles": "O=C(Cl)/C=C(\\C=C(/O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dichlorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dichlorobenzoate",
            "MetaCyc: CPD-11224"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.13,
        "deltagerr": 0.71,
        "formula": "C7H3Cl2O2",
        "id": "cpd22897",
        "inchikey": "VPHHJAOJUJHJKD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "3,4-dichlorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.93",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dichlorobenzoate-cis-4,5-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dichlorobenzoate-cis-4,5-diol",
            "MetaCyc: CPD-11225"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.98,
        "deltagerr": 1.5,
        "formula": "C7H5Cl2O4",
        "id": "cpd22898",
        "inchikey": "PJTLPFXCDNXXNB-CAHLUQPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3,4-dichlorobenzoate-cis-4,5-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.52;1:12:3.34;1:13:10.34",
        "pkb": "1:10:-3.85;1:13:-4.84",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@](O)(Cl)C(Cl)=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Gly",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Gly; indole-3-acetyl-Gly; indole-3-acetyl-glycine",
            "AraCyc: CPD-11226",
            "CornCyc: CPD-11226",
            "MetaCyc: CPD-11226"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 45.32,
        "deltagerr": 1.05,
        "formula": "C12H11N2O3",
        "id": "cpd22899",
        "inchikey": "YDXXLJMIHMIOIF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "IAA-Gly",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.34;1:14:15.58;1:17:4.04",
        "pkb": "1:15:-2.98",
        "smiles": "O=C([O-])CNC(=O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Ile",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Ile; indole-3-acetyl-Ile; indole-3-acetyl-isoleucine",
            "AraCyc: CPD-11227",
            "CornCyc: CPD-11227",
            "MetaCyc: CPD-11227"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 131.01,
        "deltagerr": 1.12,
        "formula": "C16H19N2O3",
        "id": "cpd22900",
        "inchikey": "WPTUQMUCTTVOFW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "IAA-Ile",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.17;1:18:14.25;1:21:4.20",
        "pkb": "1:19:-2.23",
        "smiles": "CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Met",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Met; indole-3-acetyl-Met; indole-3-acetyl-methionine",
            "AraCyc: CPD-11228",
            "CornCyc: CPD-11228",
            "MetaCyc: CPD-11228"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 116.55,
        "deltagerr": 1.43,
        "formula": "C15H17N2O3S",
        "id": "cpd22901",
        "inchikey": "YPMYDSHISNOZST-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "IAA-Met",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.17;1:17:14.24;1:20:4.09",
        "pkb": "1:18:-2.51",
        "smiles": "CSCCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Tyr",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Tyr; indole-3-acetyl-Tyr; indole-3-acetyl-tyrosine",
            "AraCyc: CPD-11229",
            "CornCyc: CPD-11229",
            "MetaCyc: CPD-11229"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 92.82,
        "deltagerr": 1.38,
        "formula": "C19H17N2O4",
        "id": "cpd22902",
        "inchikey": "HLBLLQMXYYYBLN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "IAA-Tyr",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:16.17;1:21:14.11;1:22:9.50;1:25:3.86",
        "pkb": "1:22:-5.96;1:23:-2.79",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)NC(Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Trp",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Trp; indole-3-acetyl-Trp; indole-3-acetyl-tryptophan",
            "AraCyc: CPD-11230",
            "CornCyc: CPD-11230",
            "MetaCyc: CPD-11230"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 172.42,
        "deltagerr": 2.02,
        "formula": "C21H18N3O3",
        "id": "cpd22903",
        "inchikey": "FOSPCYZZRVNHJS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "IAA-Trp",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.87;1:23:16.47;1:24:14.10;1:27:4.15",
        "pkb": "1:25:-2.79",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Pro",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Pro; indole-3-acetyl-Pro; indole-3-acetyl-proline",
            "AraCyc: CPD-11231",
            "CornCyc: CPD-11231",
            "MetaCyc: CPD-11231"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 108.13,
        "deltagerr": 1.67,
        "formula": "C15H15N2O3",
        "id": "cpd22904",
        "inchikey": "STGVBTJKCSSKNP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "IAA-Pro",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.06;1:20:4.04",
        "pkb": "1:18:-2.32",
        "smiles": "O=C([O-])C1CCCN1C(=O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-) jasmonic acid L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-) jasmonic acid L-valine; (-) jasmonic acid L-valine conjugate; (-)-JA-L-Val; (-)-JA-Val; (-)-jasmonate-L-valine; (-)-jasmonoyl-L-valine; (-)-jasmonyl-L-valine",
            "MetaCyc: CPD-11233",
            "PlantCyc: CPD-11233"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.69,
        "deltagerr": 1.2,
        "formula": "C17H26NO4",
        "id": "cpd22905",
        "inchikey": "LZPFFKBGBPBJAW-JSIGFUFCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "(-) jasmonic acid L-valine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.41;1:22:4.01",
        "pkb": "1:19:-7.45;1:20:-0.76",
        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-) jasmonic acid L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-) jasmonic acid L-leucine; (-) jasmonic acid L-leucine conjugate; (-)-JA-L-Leu; (-)-jasmonate-L-leucine; (-)-jasmonoyl-L-leucine; (-)-jasmonyl-L-leucine; (i)-jasmonoyl-L-leucine",
            "MetaCyc: CPD-11234",
            "PlantCyc: CPD-11234"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.07,
        "deltagerr": 1.23,
        "formula": "C18H28NO4",
        "id": "cpd22906",
        "inchikey": "BDUIIOHQSYPXRT-PILYFBEJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "(-) jasmonic acid L-leucine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.58;1:23:4.06",
        "pkb": "1:20:-7.45;1:21:-0.98",
        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)NC(CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-) jasmonic acid L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-) jasmonic acid L-phenylalanine; (-) jasmonic acid L-phenylalanine conjugate; (-)-JA-L-Phe; (-)-jasmonate-L-phenylalanine; (-)-jasmonoyl-L-phenylalanine; (-)-jasmonyl-L-phenylalanine; (-)-phenylalanine L-jasmonate conjugate; N-[(3R,7R)-(-)-jasmonoyl]-(S)-phenylalanine",
            "MetaCyc: CPD-11235",
            "PlantCyc: CPD-11235"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 173.09,
        "deltagerr": 1.98,
        "formula": "C21H26NO4",
        "id": "cpd22907",
        "inchikey": "BYYWRCJZFSTRMQ-WSKZCNLGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "(-) jasmonic acid L-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:14.24;1:26:3.97",
        "pkb": "1:23:-7.46;1:24:-1.20",
        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Benzenediamine,4,5-dimethyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Benzenediamine,4,5-dimethyl-; 4,5-Diamino-o-xylene; 4,5-Dimethyl-o-phenylenediamine; 4,5-Dimethyl-ortho-phenylenediamine; 4,5-dimethyl-1,2-phenylenediamine",
            "MetaCyc: CPD-11237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.35,
        "deltagerr": 1.33,
        "formula": "C8H12N2",
        "id": "cpd22908",
        "inchikey": "XSZYBMMYQCYIPC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "1,2-Benzenediamine,4,5-dimethyl-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:5.23;1:10:1.28",
        "smiles": "Cc1cc(N)c(N)cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-bromobenzoate",
            "MetaCyc: CPD-11238"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.3,
        "deltagerr": 0.71,
        "formula": "C7H4BrO2",
        "id": "cpd22909",
        "inchikey": "XRXMNWGCKISMOH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "2-bromobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.25",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-iodobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iodobenzoate",
            "MetaCyc: CPD-11239"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 3.75,
        "deltagerr": 0.71,
        "formula": "C7H4IO2",
        "id": "cpd22910",
        "inchikey": "CJNZAXGUTKBIHP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "2-iodobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.30",
        "pkb": "",
        "smiles": "O=C([O-])c1ccccc1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11244",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-11244",
            "AraCyc: CPD-11244",
            "BrachyCyc: CPD-11244",
            "CornCyc: CPD-11244",
            "MaizeCyc: CPD-11244",
            "MetaCyc: CPD-11244"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20O18R",
        "id": "cpd22911",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-11244",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.83;1:12:19.23;1:20:12.40;1:23:12.88;1:24:11.92;1:26:2.91;1:27:2.39;1:29:3.45",
        "pkb": "1:20:-3.95;1:23:-3.92;1:24:-3.95",
        "smiles": "*O[C@H]1O[C@H](C(=O)[O-])[C@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O[C@H]3OC(C(=O)[O-])=C[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylgentisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylgentisate",
            "MetaCyc: CPD-11245"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.0,
        "deltagerr": 1.09,
        "formula": "C8H7O4",
        "id": "cpd22912",
        "inchikey": "ZBVPYEQOYJWSJW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "3-methylgentisate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.15;1:10:16.15;1:12:2.54",
        "pkb": "1:9:-5.93;1:10:-6.20",
        "smiles": "Cc1cc(O)cc(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-bromogentisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-bromogentisate",
            "MetaCyc: CPD-11246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.23,
        "deltagerr": 1.43,
        "formula": "C7H4BrO4",
        "id": "cpd22913",
        "inchikey": "WTYVTVJKIOALFD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "3-bromogentisate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.40;1:10:13.13;1:12:2.39",
        "pkb": "1:9:-6.27;1:10:-6.94",
        "smiles": "O=C([O-])c1cc(O)cc(Br)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-isopropylgentisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-isopropylgentisate",
            "MetaCyc: CPD-11247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.15,
        "deltagerr": 1.14,
        "formula": "C10H11O4",
        "id": "cpd22914",
        "inchikey": "FHPCGYNCGHQRJE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "3-isopropylgentisate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.11;1:12:16.15;1:14:2.53",
        "pkb": "1:11:-5.94;1:12:-5.97",
        "smiles": "CC(C)c1cc(O)cc(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylmaleylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-methyl-4,6-dioxohept-2-enedioate; 6-methylmaleylpyruvate",
            "MetaCyc: CPD-11249"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -138.55,
        "deltagerr": 0.75,
        "formula": "C8H6O6",
        "id": "cpd22915",
        "inchikey": "FLEYITPUELIUDL-RQOWECAXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "6-methylmaleylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:9.58;1:11:2.33;1:13:3.08",
        "pkb": "1:9:-7.07",
        "smiles": "C/C(=C/C(=O)CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-ethylmaleylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-ethylmaleylpyruvate",
            "MetaCyc: CPD-11250"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -117.4,
        "deltagerr": 0.77,
        "formula": "C9H8O6",
        "id": "cpd22916",
        "inchikey": "VRLHGZHTLMTMPK-HYXAFXHYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "6-ethylmaleylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:9.58;1:12:2.44;1:14:3.19",
        "pkb": "1:10:-7.15",
        "smiles": "CC/C(=C/C(=O)CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-bromomaleylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-bromomaleylpyruvate",
            "MetaCyc: CPD-11251"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3BrO6",
        "id": "cpd22917",
        "inchikey": "GOKHGEBINCHEQO-DAFODLJHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "6-bromomaleylpyruvate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:8.08;1:11:1.11;1:13:2.08",
        "pkb": "1:9:-7.96",
        "smiles": "O=C(/C=C(/Br)C(=O)[O-])CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E-12-hydroxyjasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: E-12-hydroxyjasmonate; trans-12-OHJA; trans-12-hydroxy-JA; trans-12-hydroxyjasmonate; trans-12-hydroxyjasmonic acid; trans-tuberonic acid",
            "MetaCyc: CPD-11253",
            "PlantCyc: CPD-11253"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 42.97,
        "deltagerr": 1.72,
        "formula": "C12H17O4",
        "id": "cpd22918",
        "inchikey": "RZGFUGXQKMEMOO-BSANDHCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "E-12-hydroxyjasmonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.79;1:15:4.46",
        "pkb": "1:13:-2.02;1:14:-7.42",
        "smiles": "O=C([O-])C[C@H]1CCC(=O)[C@@H]1C/C=C\\CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11256",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-11256",
            "AraCyc: CPD-11256",
            "CornCyc: CPD-11256",
            "MetaCyc: CPD-11256"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -222.89,
        "deltagerr": 1.15,
        "formula": "C12H16O7S",
        "id": "cpd22919",
        "inchikey": "XOANNBHPTKIFSM-IHWYPQMZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "CPD-11256",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:4.12;1:16:-1.46",
        "pkb": "1:13:-7.42",
        "smiles": "CC(/C=C\\CC1C(=O)CCC1CC(=O)[O-])OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-iso-JA-L-Ile",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-epi-jasmonoyl-L-isoleucine; (+)-7-iso-JA-L-Ile; (+)-7-iso-jasmonate-L-isoleucine; (+)-7-iso-jasmonic acid-L-isoleucine; (+)-7-iso-jasmonic acid-L-isoleucine conjugate; (+)-7-iso-jasmonoyl-L-isoleucine; (+)-7-iso-jasmonyl-L-isoleucine; (3R,7S)-JA-L-Ile; N-[(3R,7S)-(+)-7-iso-Jasmonoyl]-(S)-isoleucine",
            "AraCyc: CPD-11259",
            "MetaCyc: CPD-11259",
            "PlantCyc: CPD-11259"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 162.03,
        "deltagerr": 2.0,
        "formula": "C18H28NO4",
        "id": "cpd22920",
        "inchikey": "IBZYPBGPOGJMBF-QPERPISQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "(+)-7-iso-JA-L-Ile",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.43;1:23:4.06",
        "pkb": "1:20:-7.45;1:21:-0.76",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Z-12-hydroxyjasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Z-12-hydroxyjasmonate; cis-12-OHJA; cis-12-hydroxy-JA; cis-12-hydroxyjasmonate; cis-12-hydroxyjasmonic acid; cis-tuberonic acid",
            "MetaCyc: CPD-11260",
            "PlantCyc: CPD-11260"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 42.97,
        "deltagerr": 1.72,
        "formula": "C12H17O4",
        "id": "cpd22921",
        "inchikey": "RZGFUGXQKMEMOO-SZXTZRQCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "Z-12-hydroxyjasmonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.79;1:15:4.46",
        "pkb": "1:13:-2.02;1:14:-7.42",
        "smiles": "O=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\\CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-oxo-5,9-diazaundecanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-oxo-5,9-diazaundecanal; N-(3-acetamidopropyl)-4-aminobutanal",
            "CornCyc: CPD-11271",
            "MaizeCyc: CPD-11271",
            "MetaCyc: CPD-11271"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 127.46,
        "deltagerr": 1.32,
        "formula": "C9H19N2O2",
        "id": "cpd22922",
        "inchikey": "VYYITLJUFOHZTF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "10-oxo-5,9-diazaundecanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.56;1:11:16.14",
        "pkb": "1:10:10.21;1:12:-7.03;1:13:-1.47",
        "smiles": "CC(=O)NCCC[NH2+]CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-dehydro-3-deoxy-L-arabinonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dehydro-3-deoxy-L-arabinonate; 2-dehydro-3-deoxy-L-pentonate; 2-dehydro-3-deoxy-L-xylonate; 2-keto-3-deoxy-L-lyxonate",
            "MetaCyc: CPD-1134"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.67,
        "deltagerr": 0.59,
        "formula": "C5H7O5",
        "id": "cpd22923",
        "inchikey": "UQIGQRSJIKIPKZ-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "2-dehydro-3-deoxy-L-arabinonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.73;1:7:14.15;1:9:2.91",
        "pkb": "1:6:-2.94;1:7:-3.11;1:8:-9.71",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11391",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-11391",
            "MetaCyc: CPD-11391",
            "PlantCyc: CPD-11391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.52,
        "deltagerr": 1.39,
        "formula": "C15H22",
        "id": "cpd22924",
        "inchikey": "VMYXUZSZMNBRCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "CPD-11391",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCCC(C)c1ccc(C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-beta-curcumene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-curcumene",
            "MetaCyc: CPD-11392",
            "PlantCyc: CPD-11392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 280.19,
        "deltagerr": 1.91,
        "formula": "C15H24",
        "id": "cpd22925",
        "inchikey": "JXZQZARENYGJMK-CQSZACIVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-beta-curcumene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)C1=CCC(C)=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diphosphoglycolyl proline",
        "abstract_compound": null,
        "aliases": [
            "Name: diphosphoglycolyl proline",
            "MetaCyc: CPD-11394"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -455.85,
        "deltagerr": 1.48,
        "formula": "C7H10NO10P2",
        "id": "cpd22926",
        "inchikey": "JFTJDUMMWOSHFL-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "diphosphoglycolyl proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.70;1:10:3.76;1:12:7.56;1:13:1.74;1:15:3.02",
        "pkb": "1:9:-7.52",
        "smiles": "O=C([O-])C1CCCN1C(=O)COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid; 3,3'-T2; 3,3'-diiodothyronine; O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine; tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-",
            "MetaCyc: CPD-11395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.87,
        "deltagerr": 3.3,
        "formula": "C15H13I2NO4",
        "id": "cpd22927",
        "inchikey": "CPCJBZABTUOGNM-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:19:8.50;1:20:0.75",
        "pkb": "1:18:9.50;1:19:-6.41;1:22:-3.76",
        "smiles": "[NH3+][C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-diiodo-L-thyronine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-diiodo-L-thyronine; 3,5-diiodothyronine; L-3,5-diiodothyronine",
            "MetaCyc: CPD-11396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.87,
        "deltagerr": 3.3,
        "formula": "C15H13I2NO4",
        "id": "cpd22928",
        "inchikey": "ZHSOTLOTTDYIIK-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "3,5-diiodo-L-thyronine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.87;1:20:0.33",
        "pkb": "1:18:9.23;1:19:-5.91;1:22:-3.78",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-thyroxine phenolic beta-D-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-thyroxine phenolic beta-D-glucuronide; L-thyroxine phenolic glucuronide; T4G; beta-D-glucopyranosiduronic acid, 4-(4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy)-2,6-diiodophenyl, (S)-; thyroxine glucuronide",
            "MetaCyc: CPD-11398"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.92,
        "deltagerr": 4.36,
        "formula": "C21H18I4NO10",
        "id": "cpd22929",
        "inchikey": "RGHRJBIKIYUHEV-SGPDEFQSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 953.0,
        "name": "L-thyroxine phenolic beta-D-glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:27:14.76;1:28:13.27;1:29:12.22;1:30:0.26;1:32:2.07",
        "pkb": "1:26:9.43;1:27:-3.69;1:28:-3.73;1:29:-3.95",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(OC3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,3'-triiodo-L-thyronine phenolic beta-D-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,3'-triiodo-L-thyronine phenolic beta-D-glucuronide; T3G; beta-D-glucopyranosiduronic acid, 4-(4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy)-2-iodophenyl, (S)-; triiodothyronine glucuronide",
            "MetaCyc: CPD-11400"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.44,
        "deltagerr": 3.39,
        "formula": "C21H19I3NO10",
        "id": "cpd22930",
        "inchikey": "YYFGGGCINNGOLE-ZDXOGFQLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 827.0,
        "name": "3,5,3'-triiodo-L-thyronine phenolic beta-D-glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:26:14.76;1:27:13.27;1:28:12.22;1:29:0.29;1:31:2.45",
        "pkb": "1:25:9.43;1:26:-3.69;1:27:-3.73;1:28:-3.95",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-thyroxine acyl beta-D-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-thyroxine acyl beta-D-glucuronide",
            "MetaCyc: CPD-11401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.95,
        "deltagerr": 4.23,
        "formula": "C21H19I4NO10",
        "id": "cpd22931",
        "inchikey": "HMTFXPJOBPIOIN-DKBYMCRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 953.0,
        "name": "L-thyroxine acyl beta-D-glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:27:7.55;1:28:14.76;1:29:13.27;1:30:12.21;1:32:2.92",
        "pkb": "1:26:6.82;1:27:-6.92;1:28:-3.69;1:29:-3.73;1:30:-3.96;1:34:-3.79",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,3'-triiodo-L-thyronine acyl beta-D-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,3'-triiodo-L-thyronine acyl beta-D-glucuronide; 3,5,3'-triiodothyronine acyl beta-D-glucuronide",
            "MetaCyc: CPD-11402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.39,
        "deltagerr": 3.2,
        "formula": "C21H20I3NO10",
        "id": "cpd22932",
        "inchikey": "LQMBVWCQWFEPFK-DKBYMCRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 827.0,
        "name": "3,5,3'-triiodo-L-thyronine acyl beta-D-glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:26:8.56;1:27:14.76;1:28:13.27;1:29:12.21;1:31:2.92",
        "pkb": "1:25:6.94;1:26:-6.41;1:27:-3.69;1:28:-3.73;1:29:-3.96;1:33:-3.78",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TA4",
        "abstract_compound": null,
        "aliases": [
            "Name: TA4; Tetrac; tetraiodothyroacetate; tetraiodothyroacetic acid",
            "MetaCyc: CPD-11403"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.3,
        "deltagerr": 4.19,
        "formula": "C14H7I4O4",
        "id": "cpd22933",
        "inchikey": "PPJYSSNKSXAVDB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "TA4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:2.25;1:21:7.43",
        "pkb": "1:21:-6.92;1:22:-3.74",
        "smiles": "O=C([O-])Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5-triiodothyroacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5-triiodothyroacetate; 3,3',5-triiodothyroacetic acid; Tiracana; Tiratricol; Triac",
            "MetaCyc: CPD-11404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.23,
        "deltagerr": 3.15,
        "formula": "C14H8I3O4",
        "id": "cpd22934",
        "inchikey": "UOWZUVNAGUAEQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "3,3',5-triiodothyroacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.54;1:19:2.31",
        "pkb": "1:18:-6.41;1:21:-3.74",
        "smiles": "O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-iodothyronamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-iodothyronamine; T1AM",
            "MetaCyc: CPD-11405"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 128.41,
        "deltagerr": 1.46,
        "formula": "C14H15INO2",
        "id": "cpd22935",
        "inchikey": "XIINYOJWNGOUPF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "3-iodothyronamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.43",
        "pkb": "1:16:10.04;1:17:-5.91;1:18:-3.77",
        "smiles": "[NH3+]CCc1ccc(Oc2ccc(O)cc2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T0AM",
        "abstract_compound": null,
        "aliases": [
            "Name: T0AM; p-(p-(2-aminoethyl)phenoxy)phenol; phenol, 4-(4-(2-aminoethyl)phenoxy)-; thyronamine",
            "MetaCyc: CPD-11406"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 121.89,
        "deltagerr": 1.38,
        "formula": "C14H16NO2",
        "id": "cpd22936",
        "inchikey": "OVUVNKDANCKDCK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "T0AM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.45",
        "pkb": "1:15:10.06;1:16:-5.91;1:17:-3.74",
        "smiles": "[NH3+]CCc1ccc(Oc2ccc(O)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-tyrosine, O-(3,5-diiodo-4-(sulfooxy)phenyl)-3,5-diiodo-",
        "abstract_compound": null,
        "aliases": [
            "Name: L-tyrosine, O-(3,5-diiodo-4-(sulfooxy)phenyl)-3,5-diiodo-; T4 sulfate; thyroxine sulfate; thyroxine-4-sulfate",
            "MetaCyc: CPD-11407"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.13,
        "deltagerr": 5.72,
        "formula": "C15H10I4NO7S",
        "id": "cpd22937",
        "inchikey": "QYXIJUZWSSQICT-LBPRGKRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 857.0,
        "name": "L-tyrosine, O-(3,5-diiodo-4-(sulfooxy)phenyl)-3,5-diiodo-",
        "notes": [
            "GC"
        ],
        "pka": "1:22:0.26;1:23:-2.87",
        "pkb": "1:20:9.43;1:26:-3.89",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)[O-])c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid; 3,3',5-triiodo-L-thyronine sulfate; 3,5-diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine; L-tyrosine, 3,5-diiodo-O-(3-iodo-4-(sulfooxy)phenyl)-; triiodothyronine sulfate; triiodothyronine sulfuric ester",
            "MetaCyc: CPD-11408"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.75,
        "deltagerr": 4.51,
        "formula": "C15H11I3NO7S",
        "id": "cpd22938",
        "inchikey": "XBQYQXVJBNDCGY-LBPRGKRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 731.0,
        "name": "(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:0.29;1:22:-2.82",
        "pkb": "1:19:9.43;1:25:-3.89",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)[O-])c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetraiodothyroacetate ether glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: tetraiodothyroacetate ether glucuronide; tetraiodothyroacetic acid ether glucuronide",
            "MetaCyc: CPD-11409"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -119.29,
        "deltagerr": 4.35,
        "formula": "C20H14I4O10",
        "id": "cpd22939",
        "inchikey": "GYORPZQLVMNOGY-RUPWJETCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.0,
        "name": "tetraiodothyroacetate ether glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:25:2.46;1:27:14.76;1:28:13.27;1:29:12.22;1:31:1.84",
        "pkb": "1:27:-3.69;1:28:-3.73;1:29:-3.95;1:32:-3.66;1:34:-4.53",
        "smiles": "O=C([O-])Cc1cc(I)c(Oc2cc(I)c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triiodothyroacetate ether glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: triiodothyroacetate ether glucuronide; triiodothyroacetic acid ether glucuronide",
            "MetaCyc: CPD-11410"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -125.81,
        "deltagerr": 3.39,
        "formula": "C20H15I3O10",
        "id": "cpd22940",
        "inchikey": "VXVBZMWOWMHXTQ-KFYUBCHVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 798.0,
        "name": "triiodothyroacetate ether glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:24:2.06;1:26:14.76;1:27:13.27;1:28:12.22;1:30:2.68",
        "pkb": "1:26:-3.69;1:27:-3.73;1:28:-3.95;1:31:-3.66;1:33:-4.53",
        "smiles": "O=C([O-])Cc1cc(I)c(Oc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetraiodothyroacetate ester glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: tetraiodothyroacetate ester glucuronide; tetraiodothyroacetic acid ester glucuronide",
            "MetaCyc: CPD-11411"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -106.99,
        "deltagerr": 4.22,
        "formula": "C20H15I4O10",
        "id": "cpd22941",
        "inchikey": "XZMJVZBEXSKSSM-KFYUBCHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.0,
        "name": "tetraiodothyroacetate ester glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:26:7.43;1:27:14.76;1:28:13.27;1:29:12.21;1:30:3.05",
        "pkb": "1:26:-6.92;1:27:-3.69;1:28:-3.73;1:29:-3.96;1:32:-3.66;1:34:-4.53",
        "smiles": "O=C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triiodothyroacetate ester glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: triiodothyroacetate ester glucuronide; triiodothyroacetic acid ester glucuronide",
            "MetaCyc: CPD-11412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.06,
        "deltagerr": 3.19,
        "formula": "C20H16I3O10",
        "id": "cpd22942",
        "inchikey": "FPEJNMNXCSITJO-KFYUBCHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 798.0,
        "name": "triiodothyroacetate ester glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:19.80;1:24:8.54;1:26:14.76;1:27:13.27;1:28:12.21;1:29:3.05",
        "pkb": "1:24:-6.41;1:26:-3.69;1:27:-3.73;1:28:-3.96;1:31:-3.66;1:33:-4.53",
        "smiles": "O=C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-patchoulene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-patchoulene",
            "MetaCyc: CPD-11413",
            "PlantCyc: CPD-11413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd22943",
        "inchikey": "KVQOADNSNSUAJT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-patchoulene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC2CC3C(C)CCC13C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-patchoulene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-patchoulene",
            "MetaCyc: CPD-11414",
            "PlantCyc: CPD-11414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.04,
        "deltagerr": 6.56,
        "formula": "C15H24",
        "id": "cpd22944",
        "inchikey": "CSKINCSXMLCMAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-patchoulene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1CCC2=C1CC1CCC2(C)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-patchoulene",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-patchoulene",
            "MetaCyc: CPD-11415",
            "PlantCyc: CPD-11415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd22945",
        "inchikey": "SLTLKLCDQWGISZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "gamma-patchoulene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC2CC3C(C)CCC13C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(4-hydroxyphenoxy)-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(4-hydroxyphenoxy)-L-phenylalanine; L-thyronine; O-(4-Hydroxyphenyl)-L-tyrosine; O-(4-hydroxyphenyl)-L-tyrosine",
            "MetaCyc: CPD-11428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.71,
        "deltagerr": 1.37,
        "formula": "C15H15NO4",
        "id": "cpd22946",
        "inchikey": "KKCIOUWDFWQUBT-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "4-(4-hydroxyphenoxy)-L-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.90;1:18:1.61",
        "pkb": "1:16:9.26;1:17:-5.91;1:20:-3.73",
        "smiles": "[NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-isopropylformamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-isopropylformamide",
            "CornCyc: CPD-11435",
            "MetaCyc: CPD-11435",
            "PlantCyc: CPD-11435",
            "SoyCyc: CPD-11435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.17,
        "deltagerr": 1.29,
        "formula": "C4H9NO",
        "id": "cpd22947",
        "inchikey": "KVTGAKFJRLBHLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "N-isopropylformamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.59",
        "pkb": "1:6:-1.08",
        "smiles": "CC(C)NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-dichloro-4-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-dichloro-4-nitrophenol; 4-nitro-2,6-dichlorophenol; DCNP; phenol, 2,6-dichloro-4-nitro-",
            "MetaCyc: CPD-11436"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2Cl2NO3",
        "id": "cpd22948",
        "inchikey": "PXSGFTWBZNPNIC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "2,6-dichloro-4-nitrophenol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.24",
        "pkb": "1:10:-8.67",
        "smiles": "O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Noscal",
        "abstract_compound": null,
        "aliases": [
            "Name: Noscal; Prelay; Rezulin; Romglizone; Romozin; troglitazone",
            "MetaCyc: CPD-11439"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.63,
        "deltagerr": 2.85,
        "formula": "C24H26NO5S",
        "id": "cpd22949",
        "inchikey": "FUITZTVAZIJGCQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "Noscal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:16.48;1:25:6.61;1:26:10.79",
        "pkb": "1:26:-5.87;1:29:-4.56;1:30:-5.18",
        "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)[N-]C3=O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26,26,26,27,27,27-hexafluoro-1alpha,23(S),25-trihydroxyvitamin D3",
        "abstract_compound": null,
        "aliases": [
            "Name: 26,26,26,27,27,27-hexafluoro-1alpha,23(S),25-trihydroxyvitamin D3; ST232",
            "MetaCyc: CPD-11440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H38F6O4",
        "id": "cpd22950",
        "inchikey": "SVMOCCGIPIDIDM-QLWBUPQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.0,
        "name": "26,26,26,27,27,27-hexafluoro-1alpha,23(S),25-trihydroxyvitamin D3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:15.02;1:35:15.56;1:36:14.33;1:37:7.91",
        "pkb": "1:34:-2.76;1:35:-2.74;1:36:-3.02;1:37:-5.90",
        "smiles": "C=C1/C(=C\\C=C2/CCC[C@@]3(C)C2CCC3C(C)C[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoate; 4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid; 4-(2-(4-(3-(4-chlorophenyl)-2-propenyl)-1-piperazinyl)ethyl); BM15766",
            "MetaCyc: CPD-11445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 284.35,
        "deltagerr": 3.81,
        "formula": "C22H25ClN2O2",
        "id": "cpd22951",
        "inchikey": "YQIGCNRBMYEJID-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:3.96",
        "pkb": "1:24:1.90;1:25:8.12",
        "smiles": "O=C([O-])c1ccc(CC[NH+]2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "plectaniaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: plectaniaxanthin",
            "MaizeCyc: CPD-11448",
            "MetaCyc: CPD-11448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 728.8,
        "deltagerr": 4.94,
        "formula": "C40H56O2",
        "id": "cpd22952",
        "inchikey": "OMJAWWPQNWDDBQ-RCMIEKQSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "plectaniaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.54;1:42:15.18",
        "pkb": "1:41:-3.40;1:42:-3.12",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myxol-2' fucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: myxol-2' fucoside",
            "MetaCyc: CPD-11450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.8,
        "deltagerr": 6.9,
        "formula": "C46H66O7",
        "id": "cpd22953",
        "inchikey": "MUCOHWBULSBLLZ-YSJZYNPVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 730.0,
        "name": "myxol-2' fucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:47:18.91;1:48:13.23;1:49:14.88;1:50:12.22;1:51:14.18",
        "pkb": "1:47:-1.09;1:48:-3.61;1:49:-3.68;1:50:-3.95;1:51:-3.12;1:52:-4.09;1:53:-4.96",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)CC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,3',4'-tetradehydro-1,2,1',2'-psi,psi-carotene-1,2,1',2'-tetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3',4'-tetradehydro-1,2,1',2'-psi,psi-carotene-1,2,1',2'-tetrol; oscillol",
            "MetaCyc: CPD-11451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 686.08,
        "deltagerr": 5.16,
        "formula": "C40H56O4",
        "id": "cpd22954",
        "inchikey": "FREWEFHGNSZGSU-GABTXSFTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "3,4,3',4'-tetradehydro-1,2,1',2'-psi,psi-carotene-1,2,1',2'-tetrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.24;1:42:13.82;1:43:14.90;1:44:15.48",
        "pkb": "1:41:-3.40;1:42:-3.40;1:43:-3.12;1:44:-3.12",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@H](O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta,chi-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta,chi-carotene",
            "MetaCyc: CPD-11456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 752.57,
        "deltagerr": 4.72,
        "formula": "C40H52",
        "id": "cpd22955",
        "inchikey": "OBKAGPREMGURQY-GEWAIPMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "beta,chi-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chi,chi-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: chi,chi-carotene; renierapurpurin",
            "MetaCyc: CPD-11457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 733.63,
        "deltagerr": 4.83,
        "formula": "C40H48",
        "id": "cpd22956",
        "inchikey": "UKQDELXQDGFRFW-RIRRTMASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "chi,chi-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1ccc(C)c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-hydroxy-chi,chi-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxy-chi,chi-carotene; 18-hydroxyrenierapurpurin",
            "MetaCyc: CPD-11459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 696.22,
        "deltagerr": 4.73,
        "formula": "C40H48O",
        "id": "cpd22957",
        "inchikey": "SJKJBVOTEODSQI-PRJKQOPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "18-hydroxy-chi,chi-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:15.06",
        "pkb": "1:41:-2.77",
        "smiles": "CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1ccc(CO)c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chi,chi-caroten-18-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: chi,chi-caroten-18-oate; chi,chi-caroten-18-oic acid",
            "MetaCyc: CPD-11460"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 624.38,
        "deltagerr": 4.71,
        "formula": "C40H45O2",
        "id": "cpd22958",
        "inchikey": "YIQWJSYFQYIIKG-OOJPSBAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "chi,chi-caroten-18-oate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:4.01",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1ccc(C(=O)[O-])c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18'-hydroxy-chi,chi-caroten-18-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 18'-hydroxy-chi,chi-caroten-18-oate; 18'-hydroxy-chi,chi-caroten-18-oic acid",
            "MetaCyc: CPD-11461"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 586.97,
        "deltagerr": 4.61,
        "formula": "C40H45O3",
        "id": "cpd22959",
        "inchikey": "QELCRTHCYSTRJW-GQHZKSQNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "18'-hydroxy-chi,chi-caroten-18-oate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:15.06;1:43:4.01",
        "pkb": "1:41:-2.77",
        "smiles": "CC(/C=C/C=C(C)/C=C/c1ccc(CO)c(C)c1C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1ccc(C(=O)[O-])c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chi,chi-caroten-18,18'-dioate",
        "abstract_compound": null,
        "aliases": [
            "Name: chi,chi-caroten-18,18'-dioate; chi,chi-caroten-18,18'-dioic acid; synechoxanthin",
            "MetaCyc: CPD-11462"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 514.74,
        "deltagerr": 4.61,
        "formula": "C40H42O4",
        "id": "cpd22960",
        "inchikey": "BFYXFUUHZKWAJW-TUOVYMBRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.0,
        "name": "chi,chi-caroten-18,18'-dioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:3.71;1:44:4.31",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/c1ccc(C(=O)[O-])c(C)c1C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1ccc(C(=O)[O-])c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethylspheroidenone",
        "abstract_compound": null,
        "aliases": [
            "Name: demethylspheroidenone",
            "MetaCyc: CPD-11465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 753.51,
        "deltagerr": 5.19,
        "formula": "C40H56O2",
        "id": "cpd22961",
        "inchikey": "YXTRGWPAUSOLAD-HMSUWCNJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "demethylspheroidenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:13.54",
        "pkb": "1:41:-5.53;1:42:-3.44",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "zeaxanthin-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: zeaxanthin-beta-D-glucoside",
            "MetaCyc: CPD-11470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.64,
        "deltagerr": 6.34,
        "formula": "C46H66O7",
        "id": "cpd22962",
        "inchikey": "BSWLTLQDCPLUPH-WSSMBQJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 730.0,
        "name": "zeaxanthin-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:47:15.03;1:48:18.91;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:47:-2.98;1:48:-1.09;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:52:-4.08;1:53:-4.94",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-cryptoxanthin glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-cryptoxanthin glucoside; beta-cryptoxanthin monoglucoside",
            "MetaCyc: CPD-11472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 669.48,
        "deltagerr": 5.37,
        "formula": "C46H66O6",
        "id": "cpd22963",
        "inchikey": "ZHJIWERYMKQKHH-PQJRUUJVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 714.0,
        "name": "beta-cryptoxanthin glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:15.03;1:48:13.20;1:49:14.42;1:50:12.21",
        "pkb": "1:47:-2.98;1:48:-3.65;1:49:-3.68;1:50:-3.95;1:51:-4.08;1:52:-4.94",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxybenzoate-adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3,4-dihydroxybenzoate)adenylate; 3,4-dihydroxybenzoate-adenylate",
            "MetaCyc: CPD-11474"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -336.06,
        "deltagerr": 3.27,
        "formula": "C17H17N5O10P",
        "id": "cpd22964",
        "inchikey": "YDVDHHNNOYDHLY-XNIJJKJLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.0,
        "name": "3,4-dihydroxybenzoate-adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:8.51;1:24:11.97;1:25:13.98;1:26:12.62;1:29:0.79",
        "pkb": "1:19:3.94;1:20:-7.46;1:21:-1.06;1:23:-6.40;1:24:-5.84;1:25:-3.67;1:26:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxybenzoate-spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxybenzoate-spermidine; DHB-spermidine",
            "MetaCyc: CPD-11476"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 145.72,
        "deltagerr": 1.76,
        "formula": "C14H25N3O3",
        "id": "cpd22965",
        "inchikey": "IMDGSDQDBBVVDA-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "3,4-dihydroxybenzoate-spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.33;1:18:8.44;1:19:11.91",
        "pkb": "1:15:10.01;1:16:10.65;1:18:-6.77;1:19:-6.33;1:20:-0.78",
        "smiles": "[NH3+]CCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxybenzoate-spermidine-citrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxybenzoate-spermidine-citrate; 3,4-dihydroxybenzoyl-citryl-spermidine; DHB-spermidine-citrate; N1-(3,4-dihydroxybenzoyl)-N8-citryl-spermidine",
            "MetaCyc: CPD-11477"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -45.78,
        "deltagerr": 1.82,
        "formula": "C20H28N3O9",
        "id": "cpd22966",
        "inchikey": "FXIUYHSBLDKCJD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "3,4-dihydroxybenzoate-spermidine-citrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:16.33;1:24:8.45;1:25:11.88;1:27:5.06;1:30:3.26;1:32:13.68",
        "pkb": "1:21:10.18;1:24:-6.77;1:25:-6.33;1:32:-4.17",
        "smiles": "O=C([O-])CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-citryl-spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-citryl-spermidine; N8-citryl-spermidine",
            "MetaCyc: CPD-11479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.07,
        "deltagerr": 1.45,
        "formula": "C13H25N3O6",
        "id": "cpd22967",
        "inchikey": "JJVVKHQEFSESNM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "N-citryl-spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.86;1:18:4.97;1:21:3.17;1:22:13.67",
        "pkb": "1:14:8.06;1:15:10.29;1:17:-2.19;1:22:-4.17",
        "smiles": "[NH3+]CCC[NH2+]CCCCNC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N8,N'8-citryl-bis(spermidine)",
        "abstract_compound": null,
        "aliases": [
            "Name: N8,N'8-citryl-bis(spermidine)",
            "MetaCyc: CPD-11480"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 262.74,
        "deltagerr": 2.96,
        "formula": "C20H45N6O5",
        "id": "cpd22968",
        "inchikey": "TWSVXJTXJAEAHP-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "N8,N'8-citryl-bis(spermidine)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:15.61;1:26:16.13;1:30:3.46;1:31:13.42",
        "pkb": "1:21:9.99;1:22:8.36;1:23:10.59;1:24:7.76;1:31:-4.15",
        "smiles": "[NH3+]CCC[NH2+]CCCCNC(=O)CC(O)(CC(=O)NCCCC[NH2+]CCC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine)",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine)",
            "MetaCyc: CPD-11481"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 200.63,
        "deltagerr": 3.14,
        "formula": "C27H48N6O8",
        "id": "cpd22969",
        "inchikey": "WFTUITCRVHXYNE-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:16.33;1:34:10.53;1:35:11.89;1:40:3.46;1:41:13.44",
        "pkb": "1:28:8.59;1:29:9.94;1:30:7.91;1:34:-6.77;1:35:-6.33;1:41:-4.15",
        "smiles": "[NH3+]CCC[NH2+]CCCCNC(=O)CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-methyldopa",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-methyldopa; 3-methoxy-L-tyrosine; 3-methoxydopa; 3-methoxytyrosine; L-3-O-methyl-DOPA; L-3-methoxy-4-hydroxyphenylalanine; L-3-methoxytyrosine; L-4-hydroxy-3-methoxyphenylalanine; vanilalanine",
            "MetaCyc: CPD-11496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.19,
        "deltagerr": 1.06,
        "formula": "C10H13NO4",
        "id": "cpd22970",
        "inchikey": "PFDUUKDQEHURQC-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "3-O-methyldopa",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.07;1:13:1.75",
        "pkb": "1:11:9.33;1:12:-5.10;1:15:-4.94",
        "smiles": "COc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-4-hydroxybenzoate",
            "MetaCyc: CPD-11498"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.8,
        "deltagerr": 0.56,
        "formula": "C7H4ClO3",
        "id": "cpd22971",
        "inchikey": "QGNLHMKIGMZKJX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "3-chloro-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.13;1:11:4.21",
        "pkb": "1:9:-6.83",
        "smiles": "O=C([O-])c1ccc(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-fluoro-3-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-fluoro-3-hydroxybenzoate",
            "MetaCyc: CPD-11499"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.57,
        "deltagerr": 1.09,
        "formula": "C7H4FO3",
        "id": "cpd22972",
        "inchikey": "QATKOZUHTGAWMG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "4-fluoro-3-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.44;1:10:4.00",
        "pkb": "1:9:-5.99",
        "smiles": "O=C([O-])c1ccc(F)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11500",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-11500",
            "MetaCyc: CPD-11500"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6NO5R2",
        "id": "cpd22973",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-11500",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.06;1:9:2.09;1:11:5.25",
        "pkb": "1:7:7.77;1:8:-7.60",
        "smiles": "*[NH2+][C@@H](CC(C(=O)[O-])C(=O)[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11501",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-11501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H7O2R",
        "id": "cpd22974",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-11501",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-6.98;1:13:-8.79",
        "smiles": "*C1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-n-amylresorcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-n-amylresorcinol; 5-pentylresorcinol; olivetol",
            "MetaCyc: CPD-11505",
            "PlantCyc: CPD-11505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.23,
        "deltagerr": 1.12,
        "formula": "C11H16O2",
        "id": "cpd22975",
        "inchikey": "IRMPFYJSHJGOPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "5-n-amylresorcinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.36;1:13:10.81",
        "pkb": "1:12:-5.67;1:13:-5.67",
        "smiles": "CCCCCc1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetraketide pyrone",
        "abstract_compound": null,
        "aliases": [
            "Name: HTAL; hexanoyl triacetic acid lactone; tetraketide pyrone",
            "MetaCyc: CPD-11506",
            "PlantCyc: CPD-11506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.5,
        "deltagerr": 1.4,
        "formula": "C12H16O4",
        "id": "cpd22976",
        "inchikey": "GHURLXDGHMZIGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "tetraketide pyrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:15.47;1:14:7.62",
        "pkb": "1:13:-7.61;1:14:-6.03;1:15:-6.90",
        "smiles": "CCCCCC(=O)Cc1cc(O)cc(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triketide pyrone",
        "abstract_compound": null,
        "aliases": [
            "Name: PDAL; pentyl diacetic acid lactone; triketide pyrone",
            "AraCyc: CPD-11507",
            "MetaCyc: CPD-11507",
            "PlantCyc: CPD-11507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.72,
        "deltagerr": 1.37,
        "formula": "C10H14O3",
        "id": "cpd22977",
        "inchikey": "YIXLDRQOKWESBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "triketide pyrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:8.00",
        "pkb": "1:11:-5.86;1:12:-7.03",
        "smiles": "CCCCCc1cc(O)cc(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11512",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-11512",
            "AraCyc: CPD-11512",
            "MetaCyc: CPD-11512",
            "PlantCyc: CPD-11512",
            "SoyCyc: CPD-11512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H5O3R9",
        "id": "cpd22978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-11512",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.28;1:17:12.80",
        "pkb": "1:16:-3.56;1:17:-3.68;1:18:-4.89",
        "smiles": "*c1c(*)c(*)c([C@H]2Oc3c(*)c(*)c(*)c(*)c3[C@H](O)[C@@H]2O)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC8-trans-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(E-octa-2-enoyl)-CoA; OPC8-trans-2-enoyl-CoA",
            "AraCyc: CPD-11518",
            "BrachyCyc: CPD-11518",
            "CornCyc: CPD-11518",
            "MaizeCyc: CPD-11518",
            "MetaCyc: CPD-11518"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -738.9,
        "deltagerr": 3.97,
        "formula": "C39H58N7O18P3S",
        "id": "cpd22979",
        "inchikey": "WDBPMRZYBZCIQE-DZXUBONNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.0,
        "name": "OPC8-trans-2-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC8-3-hydroxyacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(3R-hydroxyoctanoyl)-CoA; OPC8-3-hydroxyacyl-CoA",
            "AraCyc: CPD-11519",
            "BrachyCyc: CPD-11519",
            "CornCyc: CPD-11519",
            "MaizeCyc: CPD-11519",
            "MetaCyc: CPD-11519"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -797.75,
        "deltagerr": 3.92,
        "formula": "C39H60N7O19P3S",
        "id": "cpd22980",
        "inchikey": "PDDHCVXPABQISO-XJJFHSEKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1059.0,
        "name": "OPC8-3-hydroxyacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:51:-3.87",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC8-3-ketoacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(3-oxooctanoyl)-CoA; OPC8-3-ketoacyl-CoA",
            "AraCyc: CPD-11520",
            "BrachyCyc: CPD-11520",
            "CornCyc: CPD-11520",
            "MaizeCyc: CPD-11520",
            "MetaCyc: CPD-11520"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -789.73,
        "deltagerr": 3.93,
        "formula": "C39H58N7O19P3S",
        "id": "cpd22981",
        "inchikey": "YYCCMACTOAJGGW-OZVHGMPNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1057.0,
        "name": "OPC8-3-ketoacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.86;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC6-trans-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(E-hexa-2-enoyl)-CoA; OPC6-trans-2-enoyl-CoA",
            "AraCyc: CPD-11522",
            "BrachyCyc: CPD-11522",
            "CornCyc: CPD-11522",
            "MaizeCyc: CPD-11522",
            "MetaCyc: CPD-11522"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -742.14,
        "deltagerr": 3.92,
        "formula": "C37H54N7O18P3S",
        "id": "cpd22982",
        "inchikey": "IEENEQSEOWXDQK-DIOAFZBUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.0,
        "name": "OPC6-trans-2-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:48:-3.87",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC6-3-hydroxyacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(3R-hydroxyhexanoyl)-CoA; OPC6-3-hydroxyacyl-CoA",
            "AraCyc: CPD-11523",
            "BrachyCyc: CPD-11523",
            "CornCyc: CPD-11523",
            "MaizeCyc: CPD-11523",
            "MetaCyc: CPD-11523"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -800.99,
        "deltagerr": 3.87,
        "formula": "C37H56N7O19P3S",
        "id": "cpd22983",
        "inchikey": "OMDQVIUYDJAWHX-QHZCMHFTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1031.0,
        "name": "OPC6-3-hydroxyacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:49:12.61;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:49:-3.87",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC6-3-ketoacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(3-oxohexanoyl)-CoA; OPC6-3-ketoacyl-CoA",
            "AraCyc: CPD-11524",
            "BrachyCyc: CPD-11524",
            "CornCyc: CPD-11524",
            "MaizeCyc: CPD-11524",
            "MetaCyc: CPD-11524"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -792.97,
        "deltagerr": 3.88,
        "formula": "C37H54N7O19P3S",
        "id": "cpd22984",
        "inchikey": "ADGIRVMSHGGGHU-AZVXSVFWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1029.0,
        "name": "OPC6-3-ketoacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.86;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC4-trans-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(E-buta-2-enoyl)-CoA; OPC4-trans-2-enoyl-CoA",
            "AraCyc: CPD-11526",
            "BrachyCyc: CPD-11526",
            "CornCyc: CPD-11526",
            "MaizeCyc: CPD-11526",
            "MetaCyc: CPD-11526"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -745.38,
        "deltagerr": 3.89,
        "formula": "C35H50N7O18P3S",
        "id": "cpd22985",
        "inchikey": "QSAQFDYWYNLXEC-GUQXGGMCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 985.0,
        "name": "OPC4-trans-2-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:46:-3.87",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC4-3-hydroxyacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(3R-hydroxybutanoyl)-CoA; OPC4-3-hydroxyacyl-CoA",
            "AraCyc: CPD-11527",
            "BrachyCyc: CPD-11527",
            "CornCyc: CPD-11527",
            "MaizeCyc: CPD-11527",
            "MetaCyc: CPD-11527"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -804.23,
        "deltagerr": 3.83,
        "formula": "C35H52N7O19P3S",
        "id": "cpd22986",
        "inchikey": "YUFHOTSRMDFGNS-GBYPGRTBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1003.0,
        "name": "OPC4-3-hydroxyacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:47:-3.87",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPC4-3-ketoacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(3-oxobutanoyl)-CoA; OPC4-3-ketoacyl-CoA",
            "AraCyc: CPD-11528",
            "BrachyCyc: CPD-11528",
            "CornCyc: CPD-11528",
            "MaizeCyc: CPD-11528",
            "MetaCyc: CPD-11528"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -796.21,
        "deltagerr": 3.84,
        "formula": "C35H50N7O19P3S",
        "id": "cpd22987",
        "inchikey": "QGJLCXXJEFRWHP-JQUKJZMASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1001.0,
        "name": "OPC4-3-ketoacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.25;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "jasmonoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-epi-jasmonoyl-CoA; (+)-7-iso-jasmonoyl-CoA; jasmonoyl-CoA",
            "AraCyc: CPD-11529",
            "BrachyCyc: CPD-11529",
            "CornCyc: CPD-11529",
            "MaizeCyc: CPD-11529",
            "MetaCyc: CPD-11529"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -769.43,
        "deltagerr": 3.79,
        "formula": "C33H48N7O18P3S",
        "id": "cpd22988",
        "inchikey": "WQKKCPPNDKSAIU-CBGYDUJUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 959.0,
        "name": "jasmonoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:44:-3.87",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroconiferyl aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroconiferyl aldehyde",
            "MetaCyc: CPD-11530",
            "PlantCyc: CPD-11530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.45,
        "deltagerr": 1.12,
        "formula": "C10H12O3",
        "id": "cpd22989",
        "inchikey": "KIEATOGEYUWTSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "dihydroconiferyl aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.92;1:12:9.95",
        "pkb": "1:11:-6.96;1:12:-5.10;1:13:-4.89",
        "smiles": "COc1cc(CCC=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anhydroretinol",
        "abstract_compound": null,
        "aliases": [
            "Name: anhydroretinol",
            "MetaCyc: CPD-11536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 387.23,
        "deltagerr": 2.56,
        "formula": "C20H28",
        "id": "cpd22990",
        "inchikey": "FWNRILWHNGFAIN-OYUWDNMLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "anhydroretinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C(C)=C/C=C/C(C)=C/C=C1/C(C)=CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrimidine-pyrimidone (6-4) photoproduct",
        "abstract_compound": null,
        "aliases": [
            "Name: pyrimidine-pyrimidone (6-4) photoproduct",
            "MetaCyc: CPD-11538"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd22991",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "pyrimidine-pyrimidone (6-4) photoproduct",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-cinnamoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-cinnamoyl-CoA",
            "MetaCyc: CPD-11549"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -347.01,
        "deltagerr": 2.18,
        "formula": "C30H38N7O17P3S",
        "id": "cpd22992",
        "inchikey": "JVNVHNHITFVWIX-UZYBRBRXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.0,
        "name": "(Z)-cinnamoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:12.61;1:43:0.92;1:45:5.94;1:46:0.83;1:48:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:40:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C\\c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-aminomethyldopa",
        "abstract_compound": null,
        "aliases": [
            "Name: N-aminomethyldopa; alpha-methyldopahydrazine; carbiDOPA; carbidopa",
            "AraCyc: CPD-11550",
            "MetaCyc: CPD-11550",
            "PlantCyc: CPD-11550"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.83,
        "deltagerr": 1.27,
        "formula": "C10H13N2O4",
        "id": "cpd22993",
        "inchikey": "TZFNLOMSOLWIDK-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "N-aminomethyldopa",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.74;1:14:9.29;1:15:2.35",
        "pkb": "1:11:5.66;1:12:3.91;1:13:-6.29;1:14:-6.30",
        "smiles": "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexaketide pyrone",
        "abstract_compound": null,
        "aliases": [
            "Name: hexaketide pyrone",
            "MetaCyc: CPD-11553",
            "PlantCyc: CPD-11553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -132.36,
        "deltagerr": 2.01,
        "formula": "C12H10O5",
        "id": "cpd22994",
        "inchikey": "PNZHRLSVSIGZON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "hexaketide pyrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:10.32;1:14:7.03;1:15:8.89",
        "pkb": "1:13:-5.69;1:14:-6.28;1:15:-5.85;1:16:-7.05",
        "smiles": "Cc1cc(O)cc(O)c1-c1cc(O)cc(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptaketide pyrone",
        "abstract_compound": null,
        "aliases": [
            "Name: heptaketide pyrone",
            "MetaCyc: CPD-11554",
            "PlantCyc: CPD-11554"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -147.17,
        "deltagerr": 2.13,
        "formula": "C14H11O6",
        "id": "cpd22995",
        "inchikey": "JIBVOQAUTOPGPH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "heptaketide pyrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.70;1:15:8.02;1:16:7.03;1:17:9.95",
        "pkb": "1:15:-6.63;1:16:-6.26;1:17:-4.91;1:18:-7.80;1:19:-6.95",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)Cc1cc([O-])cc(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SEK4",
        "abstract_compound": null,
        "aliases": [
            "Name: SEK4; octoketide",
            "MetaCyc: CPD-11555",
            "PlantCyc: CPD-11555"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -175.48,
        "deltagerr": 2.44,
        "formula": "C16H13O7",
        "id": "cpd22996",
        "inchikey": "WFNZGUNBSCUXFX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "SEK4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.40;1:17:7.76;1:18:6.86;1:21:11.92",
        "pkb": "1:17:-6.69;1:18:-6.33;1:19:-7.86;1:20:-6.97;1:21:-4.16;1:23:-5.05",
        "smiles": "CC1(O)CC(=O)c2c(Cc3cc([O-])cc(=O)o3)cc(O)cc2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SEK4b",
        "abstract_compound": null,
        "aliases": [
            "Name: SEK4b; octoketide 4b",
            "MetaCyc: CPD-11556",
            "PlantCyc: CPD-11556"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -175.48,
        "deltagerr": 2.44,
        "formula": "C16H13O7",
        "id": "cpd22997",
        "inchikey": "PCNFFWATXFRKOF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "SEK4b",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.13;1:17:7.93;1:18:6.88;1:21:11.54",
        "pkb": "1:17:-6.68;1:18:-6.33;1:19:-7.84;1:20:-6.97;1:21:-4.33;1:23:-5.05",
        "smiles": "Cc1cc(O)cc2c1C(=O)CC(O)(Cc1cc([O-])cc(=O)o1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aloenin",
        "abstract_compound": null,
        "aliases": [
            "Name: aloenin",
            "MetaCyc: CPD-11557",
            "PlantCyc: CPD-11557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -276.19,
        "deltagerr": 2.64,
        "formula": "C19H22O10",
        "id": "cpd22998",
        "inchikey": "KFJNVVJUICKJEQ-LQDZTQBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "aloenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.03;1:21:9.25;1:23:13.20;1:24:14.42;1:25:12.20",
        "pkb": "1:20:-2.98;1:21:-5.75;1:23:-3.65;1:24:-3.68;1:25:-3.95;1:26:-4.84;1:28:-5.50;1:29:-4.19",
        "smiles": "COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-phenylalanine",
            "MetaCyc: CPD-11559"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 164.46,
        "deltagerr": 1.38,
        "formula": "C17H15N2O2",
        "id": "cpd22999",
        "inchikey": "SOJLVIBHLQRFLT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "IAA-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:18.13;1:20:4.53",
        "pkb": "1:19:-5.40",
        "smiles": "O=C([O-])C(Cc1ccccc1)Nc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-terminal protein amino acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: C-terminal protein amino acid methyl ester",
            "MetaCyc: CPD-11564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C-terminal protein amino acid methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protein amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: protein amino acid",
            "MetaCyc: CPD-11565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd23001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "protein amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.32",
        "pkb": "1:3:10.75",
        "smiles": "*C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptaketide pyrone intermediate",
        "abstract_compound": null,
        "aliases": [
            "Name: heptaketide pyrone intermediate",
            "MetaCyc: CPD-11566",
            "PlantCyc: CPD-11566"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -157.05,
        "deltagerr": 2.06,
        "formula": "C14H10O6",
        "id": "cpd23002",
        "inchikey": "QIINDYLWHQVGEZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "heptaketide pyrone intermediate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:15.30;1:15:6.64;1:18:3.19",
        "pkb": "1:15:-7.98;1:16:-7.51;1:17:-8.16;1:20:-5.35",
        "smiles": "Cc1cc([O-])cc2oc(CC(=O)CC(=O)[O-])cc(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-nitrobenzoyl)alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-nitrobenzoyl)alanine; (m-nitrobenzoyl)alanine",
            "MetaCyc: CPD-11569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O5",
        "id": "cpd23004",
        "inchikey": "KBJZPNMDKSNLIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "(3-nitrobenzoyl)alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.02;1:14:1.05",
        "pkb": "1:11:8.96;1:13:-8.00",
        "smiles": "[NH3+]C(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-hydroxy-L-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-hydroxy-L-ornithine",
            "MetaCyc: CPD-11571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.41,
        "deltagerr": 0.65,
        "formula": "C5H12N2O3",
        "id": "cpd23005",
        "inchikey": "OZMJDTPATROLQC-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "N5-hydroxy-L-ornithine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:2.35;1:10:16.11",
        "pkb": "1:6:9.53;1:7:5.05;1:10:-2.31",
        "smiles": "[NH3+][C@@H](CCCNO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Di(hydroxymethyl)furan",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Bis(hydroxymethyl)furan; 2,5-Di(hydroxymethyl)furan; 2,5-Furandimethanol; 2,5-bis-hydroxymethylfuran; 2,5-di(hydroxymethyl)furan; 2,5-furandimethanol; 5-(hydroxymethyl)-furfuryl alcohol; 5-Hydroxymethylfurfuryl alcohol; [5-(hydroxymethyl)furan-2-yl]methanol",
            "KEGG: C20443",
            "MetaCyc: CPD-11573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.99,
        "deltagerr": 1.37,
        "formula": "C6H8O3",
        "id": "cpd23007",
        "inchikey": "DSLRVRBSNLHVBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2,5-Di(hydroxymethyl)furan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.42;1:9:14.04",
        "pkb": "1:3:-2.98;1:7:-3.36;1:9:-3.36",
        "smiles": "OCc1ccc(CO)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3-indolyl)acrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(1H-indol-3-yl)prop-2-enoate; 3-(3-indolyl)acrylic acid; 3-(indol-3-yl)acrylate; 3-(indol-3-yl)acrylic acid; 3-indoleacrylate; 3-indoleacrylic acid; 3-indolylacrylic acid; indole-3-acrylate; indole-3beta-acrylic acid; indoleacrylate; indoleacrylic acid; trans-3-indoleacrylic acid",
            "MetaCyc: CPD-11578"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 69.52,
        "deltagerr": 1.04,
        "formula": "C11H8NO2",
        "id": "cpd23008",
        "inchikey": "PLVPPLCLBIEYEA-AATRIKPKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "3-(3-indolyl)acrylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.39;1:13:4.46",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-androstene-6alpha,17beta-diol-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-androstene-6alpha,17beta-diol-3-one; 6alpha-hydroxytestosterone",
            "MetaCyc: CPD-11583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd23009",
        "inchikey": "XSEGWEUVSZRCBC-QXROXWLYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "4-androstene-6alpha,17beta-diol-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.55;1:22:19.38",
        "pkb": "1:20:-5.85;1:21:-3.00;1:22:-0.88",
        "smiles": "C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N8-diacetylspermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N8-diacetylspermidine",
            "MetaCyc: CPD-11585"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 171.23,
        "deltagerr": 1.6,
        "formula": "C11H24N3O2",
        "id": "cpd23010",
        "inchikey": "BKCVMAZDKFQPHB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0,
        "name": "N1,N8-diacetylspermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.49;1:14:16.05",
        "pkb": "1:12:10.18;1:15:-1.14;1:16:-1.74",
        "smiles": "CC(=O)NCCCC[NH2+]CCCNC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diphenylthiocarbazone",
        "abstract_compound": null,
        "aliases": [
            "Name: diphenylthiocarbazone; dithizone",
            "MetaCyc: CPD-11586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H12N4S",
        "id": "cpd23011",
        "inchikey": "UOFGSWVZMUXXIY-BMRADRMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "diphenylthiocarbazone",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.18",
        "pkb": "1:14:-3.76;1:15:-9.82;1:17:-3.60",
        "smiles": "S=C(/N=N/c1ccccc1)NNc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ms2i6A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylsulfanyl-N6-dimethylallyladenosine37 in tRNA; 2-methylthio-N6-dimethylallyladenosine37 in tRNA; a tRNA containing 2-methylsulfanyl-N6-dimethylallyladenosine37; ms2i6A; tRNA-(2-methylsulfanyl-N6-dimethylallyladenosine37); tRNA-(2-methylthio-N-6-isopentenyl adenosine)",
            "MetaCyc: CPD-11592"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N5O10P2R2S",
        "id": "cpd23012",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ms2i6A",
        "notes": [
            "GC"
        ],
        "pka": "1:17:16.39;1:22:12.59;1:24:2.99;1:28:2.39",
        "pkb": "1:17:-7.74;1:18:-1.50;1:19:4.95;1:20:-8.31;1:22:-3.87;1:30:-5.00",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NCC=C(C)C)nc(SC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylthio-cis-ribozeatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylthio-cis-ribozeatin; CPD-11593; ms2i06A; tRNA-(2-methylthio-N-6-(cis-hydroxy)isopentenyl adenosine)",
            "MetaCyc: CPD-11593"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N5O11P2R2S",
        "id": "cpd23013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-methylthio-cis-ribozeatin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:16.42;1:22:15.14;1:23:12.59;1:25:2.99;1:29:2.39",
        "pkb": "1:17:-7.74;1:18:-1.50;1:19:4.95;1:20:-7.92;1:22:-2.73;1:23:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC/C=C(/C)CO)nc(SC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-hydroxypentadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-hydroxypentadecanoate",
            "MetaCyc: CPD-11594"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 181.59,
        "deltagerr": 1.16,
        "formula": "C15H29O3",
        "id": "cpd23014",
        "inchikey": "BZUNJUAMQZRJIP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "15-hydroxypentadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.84;1:17:4.95",
        "pkb": "1:16:-1.99",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-pentadecanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-pentadecanol; n-pPentadecanol; n-pentadecanol; pentadecan-1-ol; pentadecyl alcohol",
            "MetaCyc: CPD-11595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 290.84,
        "deltagerr": 1.24,
        "formula": "C15H32O",
        "id": "cpd23015",
        "inchikey": "REIUXOLGHVXAEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "1-pentadecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.84",
        "pkb": "1:16:-1.99",
        "smiles": "CCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,16-hexadecandiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,16-hexadecandiol; 1,16-hexadecane-diol; hexadecane-1,16-diol",
            "MetaCyc: CPD-11596; CPD-17642"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 274.59,
        "deltagerr": 1.31,
        "formula": "C16H34O2",
        "id": "cpd23016",
        "inchikey": "GJBXIPOYHVMPQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "1,16-hexadecandiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.84;1:18:16.84",
        "pkb": "1:17:-1.69;1:18:-2.29",
        "smiles": "OCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-glucosyl-tomatidine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-glucosyl-tomatidine",
            "MetaCyc: CPD-11598"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -191.57,
        "deltagerr": 10.91,
        "formula": "C33H56NO7",
        "id": "cpd23017",
        "inchikey": "JDRMNHOIHYWSFN-MULVFALLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.0,
        "name": "O-glucosyl-tomatidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.03;1:36:13.20;1:37:14.42;1:38:12.21",
        "pkb": "1:34:9.54;1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:39:-4.07;1:40:-4.89;1:41:-5.87",
        "smiles": "C[C@H]1CC[C@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-glucosyl-ergosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: O-glucosyl-ergosterol; ergosterol 3-O-beta-D-glucoside",
            "MetaCyc: CPD-11602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.18,
        "deltagerr": 7.09,
        "formula": "C34H54O6",
        "id": "cpd23018",
        "inchikey": "MKZPNGBJJJZJMI-VNWFYEGESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "O-glucosyl-ergosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.03;1:36:13.20;1:37:14.42;1:38:12.21",
        "pkb": "1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:39:-4.08;1:40:-4.94",
        "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-beta-D-glucopyranosylstigmasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-glucopyranosylstigmasterol; stigma-5,22-dien-3-beta-D-glucopyranoside; stigmasterol 3-O-beta-D-glucopyranoside; stigmasterol 3-O-beta-D-glucoside",
            "AraCyc: CPD-11606",
            "CornCyc: CPD-11606",
            "MetaCyc: CPD-11606",
            "PlantCyc: CPD-11606",
            "SoyCyc: CPD-11606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.12,
        "deltagerr": 7.17,
        "formula": "C35H58O6",
        "id": "cpd23019",
        "inchikey": "VWDLOXMZIGUBKM-OYTRLDRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "3-O-beta-D-glucopyranosylstigmasterol",
        "notes": [
            "GC"
        ],
        "pka": "1:36:15.03;1:37:13.20;1:38:14.42;1:39:12.21",
        "pkb": "1:36:-2.98;1:37:-3.65;1:38:-3.68;1:39:-3.95;1:40:-4.08;1:41:-4.94",
        "smiles": "CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-beta-D-glucosyl-beta-sitosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-glucosyl-beta-sitosterol; O-glucosyl-beta-sitosterol; beta-sitosterol 3-O-beta-D-glucoside; beta-sitosterol glucoside; beta-sitosterol-beta-D-glucopyranoside; daucosterol",
            "AraCyc: CPD-11608",
            "CornCyc: CPD-11608",
            "MetaCyc: CPD-11608",
            "PlantCyc: CPD-11608",
            "SoyCyc: CPD-11608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.48,
        "deltagerr": 7.16,
        "formula": "C35H60O6",
        "id": "cpd23020",
        "inchikey": "NPJICTMALKLTFW-KUENWNPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.0,
        "name": "3-O-beta-D-glucosyl-beta-sitosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:15.03;1:37:13.20;1:38:14.42;1:39:12.21",
        "pkb": "1:36:-2.98;1:37:-3.65;1:38:-3.68;1:39:-3.95;1:40:-4.08;1:41:-4.94",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-mannose",
            "BrachyCyc: CPD-11611",
            "MetaCyc: CPD-11611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd23021",
        "inchikey": "WQZGKKKJIJFFOK-YJRYQGEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-L-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glucosyl-ecdysteroid",
        "abstract_compound": null,
        "aliases": [
            "Name: glucosyl-ecdysteroid",
            "MetaCyc: CPD-11612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23022",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "glucosyl-ecdysteroid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-mannose",
            "BrachyCyc: CPD-11613",
            "MetaCyc: CPD-11613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd23023",
        "inchikey": "WQZGKKKJIJFFOK-HGVZOGFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-L-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-pipecolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-pipecolate; (R)-piperidine-2-carboxylate; (R)-piperidine-2-carboxylic acid; D-pipecolate; D-piperidine-2-carboxylate; D-piperidine-2-carboxylic acid",
            "MetaCyc: CPD-11619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.94,
        "deltagerr": 2.07,
        "formula": "C6H11NO2",
        "id": "cpd23024",
        "inchikey": "HXEACLLIILLPRG-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "(R)-pipecolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.06",
        "pkb": "1:7:10.39",
        "smiles": "O=C([O-])[C@H]1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11620",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-11620",
            "MetaCyc: CPD-11620"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.85,
        "deltagerr": 2.14,
        "formula": "C6H13N2O",
        "id": "cpd23025",
        "inchikey": "XIMBESZRBTVIOD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "CPD-11620",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.41",
        "pkb": "1:8:8.87;1:9:-3.56",
        "smiles": "NC(=O)C1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-piperidine-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-hexahydronicotinic acid; (+)-nipecotate; (3S)-nipecotate; (3S)-piperidine-3-carboxylate; (R)-piperidine-3-carboxylate; (R)-piperidine-3-carboxylic acid; (S)-nipecotate; (S)-nipecotic acid; (S)-piperidine-3-carboxylate; (S)-piperidine-3-carboxylic acid; D-piperidine-3-carboxylate; D-piperidine-3-carboxylic acid",
            "MetaCyc: CPD-11627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.94,
        "deltagerr": 2.07,
        "formula": "C6H11NO2",
        "id": "cpd23026",
        "inchikey": "XJLSEXAGTJCILF-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "(R)-piperidine-3-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.79",
        "pkb": "1:7:10.24",
        "smiles": "O=C([O-])[C@H]1CCC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-piperazine-2-tert-butylcarboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-piperazine-2-tert-butylcarboxamide",
            "MetaCyc: CPD-11632"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 178.58,
        "deltagerr": 2.29,
        "formula": "C9H20N3O",
        "id": "cpd23027",
        "inchikey": "OEZDMLLCIUSINT-SSDOTTSWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "(R)-piperazine-2-tert-butylcarboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.76",
        "pkb": "1:10:8.53;1:11:3.97;1:13:-4.19",
        "smiles": "CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-11633",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-11633"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.24,
        "deltagerr": 2.04,
        "formula": "C5H12N3O",
        "id": "cpd23028",
        "inchikey": "BRYCUMKDWMEGMK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "CPD-11633",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.27",
        "pkb": "1:7:8.53;1:8:3.96;1:9:-4.92",
        "smiles": "NC(=O)C1C[NH2+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-proline-p-nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-proline-p-nitroanilide; N-(4-nitrophenyl)pyrrolidine-2-carboxamide",
            "MetaCyc: CPD-11635"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N3O3",
        "id": "cpd23029",
        "inchikey": "JWXPYNYNEUYKOW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "L-proline-p-nitroanilide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.40",
        "pkb": "1:12:9.42;1:15:-6.01",
        "smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-alaninamide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alaninamide; L-alanine amide",
            "EcoCyc: CPD-11636",
            "MetaCyc: CPD-11636"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 39.96,
        "deltagerr": 0.68,
        "formula": "C3H9N2O",
        "id": "cpd23030",
        "inchikey": "HQMLIDZJXVVKCW-REOHCLBHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "L-alaninamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.47",
        "pkb": "1:4:8.40;1:6:-4.29",
        "smiles": "C[C@H]([NH3+])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-methioninamide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-methioninamide; L-methionine amide",
            "MetaCyc: CPD-11637"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -33.47,
        "deltagerr": 0.96,
        "formula": "C5H13N2OS",
        "id": "cpd23031",
        "inchikey": "GSYTVXOARWSQSV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-methioninamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.43",
        "pkb": "1:6:8.42;1:8:-4.17",
        "smiles": "CSCCC([NH3+])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glutaminamide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glutaminamide; D-glutamine amide",
            "MetaCyc: CPD-11638"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 32.46,
        "deltagerr": 1.1,
        "formula": "C5H12N3O2",
        "id": "cpd23032",
        "inchikey": "LCGISIDBXHGCDW-GSVOUGTGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "D-glutaminamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.29;1:8:15.86",
        "pkb": "1:6:8.23;1:9:-1.62;1:10:-4.21",
        "smiles": "NC(=O)CC[C@@H]([NH3+])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-piperidine-3-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-piperidine-3-carboxamide",
            "MetaCyc: CPD-11639"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.98,
        "deltagerr": 2.14,
        "formula": "C6H13N2O",
        "id": "cpd23033",
        "inchikey": "BVOCPVIXARZNQN-RXMQYKEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "(R)-piperidine-3-carboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.64",
        "pkb": "1:8:9.60;1:9:-2.15",
        "smiles": "NC(=O)[C@@H]1CCC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-piperazine-2-tert-butylcarboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-piperazine-2-tert-butylcarboxamide",
            "MetaCyc: CPD-11640"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 178.58,
        "deltagerr": 2.29,
        "formula": "C9H20N3O",
        "id": "cpd23034",
        "inchikey": "OEZDMLLCIUSINT-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "(S)-piperazine-2-tert-butylcarboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.76",
        "pkb": "1:10:8.53;1:11:3.97;1:13:-4.19",
        "smiles": "CC(C)(C)NC(=O)[C@@H]1C[NH2+]CCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylumbelliferyl glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-MU-glucoside; 4-methylumbelliferyl glucoside",
            "AraCyc: CPD-11641",
            "MetaCyc: CPD-11641",
            "PlantCyc: CPD-11641"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -225.56,
        "deltagerr": 2.29,
        "formula": "C16H18O8",
        "id": "cpd23035",
        "inchikey": "YUDPTGPSBJVHCN-YMILTQATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "4-methylumbelliferyl glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:15.03;1:19:13.20;1:20:14.42;1:21:12.20",
        "pkb": "1:17:-2.98;1:18:-6.98;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-5.36;1:24:-4.30",
        "smiles": "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5S)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA)",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA)",
            "MetaCyc: CPD-11642"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N4O18P3R2",
        "id": "cpd23036",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(5S)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA)",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.65;1:22:11.58;1:29:3.04;1:33:2.48;1:35:1.75",
        "pkb": "1:25:-3.70;1:39:-4.79;1:40:-4.26",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])O*)n1cc(c(=O)[nH]c1=O)C[C@@]1(C)CN2C(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thymidylyl-(3'-5')-thymidylate (in DNA)",
        "abstract_compound": null,
        "aliases": [
            "Name: thymidylyl-(3'-5')-thymidylate (in DNA); two adjacent thymidines in DNA",
            "MetaCyc: CPD-11643"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N4O18P3R2",
        "id": "cpd23037",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "thymidylyl-(3'-5')-thymidylate (in DNA)",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.26;1:22:9.66;1:29:3.04;1:33:2.48;1:35:1.75",
        "pkb": "1:25:-5.05;1:39:-3.95;1:40:-4.47",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Acetyl-1-(beta-D-ribofuranosyl)cytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetyl-1-(beta-D-ribofuranosyl)cytosine; 4-Acetylcytidine; 4-acetyl-1-(beta-D-ribofuranosyl)cytosine; 4-acetylcytidine; Acetamide, N-(1,2-dihydro-2-oxo-1-beta-D-ribofuranosyl-4-pyrimidinyl); Acetylcytidine; N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide; N4-Acetylcytidine; N4-acetylcytidine; acetamide, N-(1,2-dihydro-2-oxo-1-beta-D-ribofuranosyl-4-pyrimidinyl); acetylcytidine",
            "MetaCyc: CPD-11648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.67,
        "deltagerr": 0.98,
        "formula": "C11H15N3O6",
        "id": "cpd23038",
        "inchikey": "NIDVTARKFBZMOT-PEBGCTIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.0,
        "name": "4-Acetyl-1-(beta-D-ribofuranosyl)cytosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:11.19;1:15:14.79;1:17:13.93;1:18:12.57",
        "pkb": "1:13:2.66;1:15:-2.98;1:17:-3.66;1:18:-3.79;1:20:-4.80",
        "smiles": "CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-N-acetylaminoglycoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-N-acetylaminoglycoside",
            "MetaCyc: CPD-11649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23039",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1-N-acetylaminoglycoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-hydroxyisocaproyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxy-4-methylpentanoyl-CoA; (R)-2-hydroxyisocaproyl-CoA",
            "MetaCyc: CPD-11652"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -395.43,
        "deltagerr": 1.97,
        "formula": "C27H42N7O18P3S",
        "id": "cpd23040",
        "inchikey": "CFNPCSNXESBNGR-LYALRYAQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.0,
        "name": "(R)-2-hydroxyisocaproyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.61;1:41:0.92;1:43:5.94;1:44:0.83;1:46:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "CC(C)C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5R)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA)",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA)",
            "MetaCyc: CPD-11654"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N4O18P3R2",
        "id": "cpd23041",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(5R)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA)",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.65;1:22:11.58;1:29:3.04;1:33:2.48;1:35:1.75",
        "pkb": "1:25:-3.70;1:39:-4.79;1:40:-4.26",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])O*)n1cc(c(=O)[nH]c1=O)C[C@]1(C)CN2C(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6-4) photoproduct (in DNA)",
        "abstract_compound": null,
        "aliases": [
            "Name: (6-4) photoproduct (in DNA); CPD-11657",
            "AraCyc: CPD-11657",
            "CornCyc: CPD-11657",
            "MetaCyc: CPD-11657",
            "SoyCyc: CPD-11657"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H18N4O18P3R4",
        "id": "cpd23042",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(6-4) photoproduct (in DNA)",
        "notes": [
            "GC"
        ],
        "pka": "1:20:11.38;1:23:13.74;1:27:3.04;1:32:2.48;1:33:1.75",
        "pkb": "1:19:-0.66;1:23:-3.49;1:37:-5.15;1:38:-4.28",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])O*)n1cc(*)c(nc1=O)[C@@H]1N2C(=O)NC(=O)[C@]1(*)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-decaprenyl-6-methoxy-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-decaprenyl-6-methoxy-1,4-benzoquinone",
            "MetaCyc: CPD-11659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1015.09,
        "deltagerr": 6.34,
        "formula": "C57H86O3",
        "id": "cpd23043",
        "inchikey": "POYJNCVGTDCCPK-RDSVHMIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "2-decaprenyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:58:-9.61;1:60:-4.94",
        "smiles": "COC1=CC(=O)C=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
            "MetaCyc: CPD-11660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1029.17,
        "deltagerr": 6.37,
        "formula": "C58H88O3",
        "id": "cpd23044",
        "inchikey": "DLBRMPAESNEOJM-RGIWONJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "2-decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:59:-9.59;1:61:-4.94",
        "smiles": "COC1=CC(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-indol-5-ol, 3-(2-aminoethyl)-, hydrogen sulfate (ester)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-indol-5-ol, 3-(2-aminoethyl)-, hydrogen sulfate (ester); 3-(2-aminoethyl)-1H-indol-5-yl hydrogen sulfate; 5-hydroxytryptamine O-sulfate; serotonin O-sulfate",
            "MetaCyc: CPD-11665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 1.71,
        "formula": "C10H12N2O4S",
        "id": "cpd23045",
        "inchikey": "JFWYSGGSCOOBGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "1H-indol-5-ol, 3-(2-aminoethyl)-, hydrogen sulfate (ester)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:17.21;1:13:-1.66",
        "pkb": "1:11:9.74",
        "smiles": "[NH3+]CCc1c[nH]c2ccc(OS(=O)(=O)[O-])cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-myo-inositol",
            "MetaCyc: CPD-11666"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -674.76,
        "deltagerr": 3.51,
        "formula": "C16H23N5O16P2",
        "id": "cpd23046",
        "inchikey": "XMRNZQBMOYUFKB-XTPWSTGBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 605.0,
        "name": "GDP-myo-inositol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.15;1:22:13.88;1:24:14.45;1:26:12.75;1:27:13.25;1:28:12.22;1:30:3.25;1:32:1.84",
        "pkb": "1:22:-3.67;1:24:-3.65;1:26:-3.67;1:27:-3.67;1:28:-3.85",
        "smiles": "Nc1nc2c(ncn2C2O[C@H](COP(=O)([O-])OP(=O)([O-])OC3C(O)C(O)C(O)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N',N''-bis(5-hydroxyferuloyl)-N'''-sinapoylspermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N',N''-bis(5-hydroxyferuloyl)-N'''-sinapoylspermidine; dihydroxyferuloyl-sinapoyl spermidine",
            "AraCyc: CPD-11668",
            "CornCyc: CPD-11668",
            "MetaCyc: CPD-11668",
            "PlantCyc: CPD-11668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.19,
        "deltagerr": 4.98,
        "formula": "C38H45N3O12",
        "id": "cpd23047",
        "inchikey": "FDECXSCMWXHRNU-FOXWYSRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 735.0,
        "name": "N',N''-bis(5-hydroxyferuloyl)-N'''-sinapoylspermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:8.91;1:43:9.88;1:47:13.33;1:48:12.72;1:49:9.40",
        "pkb": "1:42:-6.06;1:43:-6.06;1:44:-0.27;1:45:-0.75;1:46:0.22;1:47:-5.41;1:48:-5.41;1:49:-5.42",
        "smiles": "COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)C(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxyindole thiazolidine carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxyindole thiazolidine carboxylate; 5-hydroxyindole thiazolidine carboxylic acid",
            "AraCyc: CPD-11670",
            "CornCyc: CPD-11670",
            "MetaCyc: CPD-11670",
            "PoplarCyc: CPD-11670",
            "SoyCyc: CPD-11670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.55,
        "deltagerr": 2.0,
        "formula": "C13H14N2O3S",
        "id": "cpd23048",
        "inchikey": "DFSPELNJAJEWOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "5-hydroxyindole thiazolidine carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:18.07;1:16:9.67;1:18:1.56",
        "pkb": "1:15:8.92;1:16:-5.51",
        "smiles": "O=C([O-])C1CSC(Cc2c[nH]c3ccc(O)cc23)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-indole-3-ethanol, 5-hydroxy-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-indole-3-ethanol, 5-hydroxy-; 5-hydroxy-1H-indole-3-ethanol; 5-hydroxyindole-3-ethanol; 5-hydroxytryptophol; hydroxytryptophol; indole-3-ethanol, 5-hydroxy-",
            "AraCyc: CPD-11671",
            "BrachyCyc: CPD-11671",
            "CornCyc: CPD-11671",
            "MaizeCyc: CPD-11671",
            "MetaCyc: CPD-11671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.94,
        "deltagerr": 1.23,
        "formula": "C10H11NO2",
        "id": "cpd23049",
        "inchikey": "KQROHCSYOGBQGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "1H-indole-3-ethanol, 5-hydroxy-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.98;1:12:15.89;1:13:9.56",
        "pkb": "1:12:-2.43;1:13:-5.51",
        "smiles": "OCCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxytryptophol glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxytryptophol glucuronide",
            "MetaCyc: CPD-11673"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -221.79,
        "deltagerr": 2.19,
        "formula": "C16H18NO8",
        "id": "cpd23050",
        "inchikey": "NFLHLWRXDOXSCF-HAFSJTIUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "5-hydroxytryptophol glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:14:19.81;1:17:17.60;1:18:15.86;1:19:14.72;1:20:13.27;1:21:12.22;1:23:3.34",
        "pkb": "1:18:-2.43;1:19:-3.69;1:20:-3.73;1:21:-3.95;1:25:-4.45",
        "smiles": "O=C([O-])[C@H]1O[C@H](Oc2ccc3[nH]cc(CCO)c3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxytryptophol sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxytryptophol sulfate; 5-hydroxytryptophol sulphate",
            "MetaCyc: CPD-11674"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.59,
        "deltagerr": 1.7,
        "formula": "C10H10NO5S",
        "id": "cpd23051",
        "inchikey": "FOCUAJYUOXSNDS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "5-hydroxytryptophol sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.43;1:12:15.81;1:13:-1.76",
        "pkb": "1:12:-2.44",
        "smiles": "O=S(=O)([O-])Oc1ccc2[nH]cc(CCO)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe-protoporphyrin IX",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe-protoporphyrin IX; ferriheme b; ferriprotoporphyrin IX",
            "MetaCyc: CPD-11675"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H30FeN4O4",
        "id": "cpd23052",
        "inchikey": "GGIDWJQWCUJYRY-RGGAHWMASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.482,
        "name": "Fe-protoporphyrin IX",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.44;1:41:4.04",
        "pkb": "",
        "smiles": "C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe-]35n6c(c(C)c(CCC(=O)[O-])c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)[O-])=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-acetyl-3-methoxy-5-methylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-acetyl-3-methoxy-5-methylbenzoate; macrophomate",
            "MetaCyc: CPD-11676"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -16.79,
        "deltagerr": 1.34,
        "formula": "C11H11O4",
        "id": "cpd23053",
        "inchikey": "GWSISRLRTQOQNE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "4-acetyl-3-methoxy-5-methylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.85;1:14:3.58",
        "pkb": "1:12:-7.65;1:15:-4.88",
        "smiles": "COc1cc(C(=O)[O-])cc(C)c1C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferriheme hydroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: ferriheme hydroxide; ferriprotoporphyrin IX hydroxide; hematin",
            "MetaCyc: CPD-11677"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O5",
        "id": "cpd23054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.49,
        "name": "ferriheme hydroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.56;1:42:4.17;1:44:12.10",
        "pkb": "1:44:-4.07",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(C=C)c4[nH]1~[Fe+3]31(O)n3c(c(C)c(CCC(=O)[O-])c3C=c3c(CCC(=O)[O-])c(C)c([nH]3~1)=C2)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemozoin",
        "abstract_compound": null,
        "aliases": [
            "Name: Hemozoin; hemozoin; malaria pigment",
            "MetaCyc: CPD-11679"
        ],
        "charge": 24,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C272H248Fe8N32O32",
        "id": "cpd23055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4915.859,
        "name": "Hemozoin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4C=c5c6CCC(=O)O[Fe+3]789n%10c%11C=c%12c(C)c(CCC(=O)O[Fe+3]%13%14(=N2C1=Cc1c(C)c(C=C)c(C=c(c6C)n5%14)n%131)n34)c(=Cc1c(CCC(=O)O)c(C)c(C=c2c(C=C)c(C)c(=Cc%10c(C=C)c%11C)n72)n91)n8%12.C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4C=c5c6CCC(=O)O[Fe+3]789n%10c%11C=c%12c(C)c(CCC(=O)O[Fe+3]%13%14(=N2C1=Cc1c(C)c(C=C)c(C=c(c6C)n5%14)n%131)n34)c(=Cc1c(CCC(=O)O)c(C)c(C=c2c(C=C)c(C)c(=Cc%10c(C=C)c%11C)n72)n91)n8%12.C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4C=c5c6CCC(=O)O[Fe+3]789n%10c%11C=c%12c(C)c(CCC(=O)O[Fe+3]%13%14(=N2C1=Cc1c(C)c(C=C)c(C=c(c6C)n5%14)n%131)n34)c(=Cc1c(CCC(=O)O)c(C)c(C=c2c(C=C)c(C)c(=Cc%10c(C=C)c%11C)n72)n91)n8%12.C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4C=c5c6CCC(=O)O[Fe+3]789n%10c%11C=c%12c(C)c(CCC(=O)O[Fe+3]%13%14(=N2C1=Cc1c(C)c(C=C)c(C=c(c6C)n5%14)n%131)n34)c(=Cc1c(CCC(=O)O)c(C)c(C=c2c(C=C)c(C)c(=Cc%10c(C=C)c%11C)n72)n91)n8%12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-hematin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-hematin",
            "MetaCyc: CPD-11680"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H60Fe2N8O8",
        "id": "cpd23056",
        "inchikey": "HXEIDFYYVJVSGW-AWOXZACZSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1228.965,
        "name": "beta-hematin",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.32;1:84:3.92",
        "pkb": "1:42:-6.45;1:81:-7.05",
        "smiles": "C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe-2]356OC(=O)CCc7c(C)c8n9c7=CC7=[N+]%10C(=Cc%11c(C)c(C=C)c%12n%11[Fe-2]9%10(OC(=O)CCC9=C(C)C(=C4)[N+]3=C9C=c3c(CCC(=O)[O-])c(C)c(n35)=CC1=[N+]26)[N+]1=C(C=8)C(C=C)=C(C)C1=C%12)C(C)=C7CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 4'-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 4'-O-glucoside",
            "AraCyc: CPD-11685",
            "MetaCyc: CPD-11685"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -335.56,
        "deltagerr": 3.42,
        "formula": "C21H19O12",
        "id": "cpd23057",
        "inchikey": "OIUBYZLTFSLSBY-HMGRVEAOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "quercetin 4'-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:23:6.38;1:24:9.11;1:25:7.92;1:26:13.20;1:28:14.42;1:29:10.21;1:30:12.20",
        "pkb": "1:22:-2.98;1:23:-7.70;1:24:-5.15;1:25:-6.40;1:26:-3.65;1:28:-3.68;1:29:-3.99;1:30:-3.95",
        "smiles": "O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "-1,3-dioleate",
        "abstract_compound": null,
        "aliases": [
            "Name: -1,3-dioleate; Glycerol-1,2-; diolein; dioleoylglycerol",
            "MetaCyc: CPD-11689",
            "PlantCyc: CPD-11689",
            "SoyCyc: CPD-11689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.52,
        "deltagerr": 2.95,
        "formula": "C39H72O5",
        "id": "cpd23058",
        "inchikey": "AFSHUZFNMVJNKX-YAFCTCPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "-1,3-dioleate",
        "notes": [
            "GC"
        ],
        "pka": "1:40:14.58",
        "pkb": "1:40:-2.98;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Oleylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Oleylglycerol; 1-monoolein; 1-oleoyl-sn-glycerol; 1-oleylglycerol; Glycerol oleate; alpha-Monoolein; glycerol oleate; mono-olein; mono-oleoylglycerol; sn-glycerol 1-oleate",
            "MetaCyc: CPD-11690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 283.78,
        "deltagerr": 1.55,
        "formula": "C21H40O4",
        "id": "cpd23059",
        "inchikey": "RZRNAYUHWVFMIP-QJRAZLAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "1-Oleylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.56;1:23:13.62",
        "pkb": "1:22:-2.97;1:23:-3.38;1:24:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycerol trioleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycerol trioleate; Oleic triglyceride; Trioleoylglyceride; glycerol trioleate; oleic triglyceride; triolein; trioleoylglyceride; trioleoylglycerol",
            "MetaCyc: CPD-11691",
            "iRS1563: M_Glyceroltrioleate_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 930.47,
        "deltagerr": 4.69,
        "formula": "C57H104O6",
        "id": "cpd23060",
        "inchikey": "PHYFQTYBJUILEZ-IUPFWZBJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "Glycerol trioleate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:58:-6.57;1:59:-7.52;1:60:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-bisdiphosphoinositol-1D-myo-inositol (1,2,3,6)tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-bisdiphosphoinositol-1D-myo-inositol (1,2,3,6)tetrakisphosphate",
            "MetaCyc: CPD-11696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H19O30P8",
        "id": "cpd23061",
        "inchikey": "AYXRNEDQTOTESA-UZAAGFTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "4,5-bisdiphosphoinositol-1D-myo-inositol (1,2,3,6)tetrakisphosphate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=P(O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O[PH](=O)(=O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-diphospho-1D-myo-inositol (1,2,3,5,6)pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-diphospho-1D-myo-inositol (1,2,3,5,6)pentakisphosphate",
            "MetaCyc: CPD-11701"
        ],
        "charge": -12,
        "comprised_of": null,
        "deltag": -1607.64,
        "deltagerr": 2.52,
        "formula": "C6H7O27P7",
        "id": "cpd23062",
        "inchikey": "UPHPWXPNZIOZJL-CNWJWELYSA-B",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "4-diphospho-1D-myo-inositol (1,2,3,5,6)pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:1.38;1:12:5.64;1:13:0.58;1:14:6.44;1:16:0.14;1:18:6.00;1:20:0.94;1:21:5.21",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-diphospho-1D-myo-inositol (1,2,3,4,5)pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-diphospho-1D-myo-inositol (1,2,3,4,5)pentakisphosphate",
            "MetaCyc: CPD-11702"
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        "charge": -12,
        "comprised_of": null,
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        "formula": "C6H7O27P7",
        "id": "cpd23063",
        "inchikey": "UPHPWXPNZIOZJL-XCMZKKERSA-B",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "6-diphospho-1D-myo-inositol (1,2,3,4,5)pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.38;1:12:5.64;1:13:0.58;1:14:6.44;1:16:0.14;1:18:6.00;1:19:0.94;1:20:5.21",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "man-alpha-(1,2)-man-alpha-(1,2)-man-alpha-(1,6)-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid",
        "abstract_compound": null,
        "aliases": [
            "Name: man-alpha-(1,2)-man-alpha-(1,2)-man-alpha-(1,6)-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid",
            "MetaCyc: CPD-11703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23064",
        "inchikey": "",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "man-alpha-(1,2)-man-alpha-(1,2)-man-alpha-(1,6)-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "man-alpha-(1,2)-man-alpha-6-P-EtN-(1,2)-man-alpha-1,6-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid",
        "abstract_compound": null,
        "aliases": [
            "Name: man-alpha-(1,2)-man-alpha-6-P-EtN-(1,2)-man-alpha-1,6-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid",
            "MetaCyc: CPD-11704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23065",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "man-alpha-(1,2)-man-alpha-6-P-EtN-(1,2)-man-alpha-1,6-man-alpha(1,4)-GlcNH2-inositol-PO4-lipid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-2H-pyran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxo-2H-pyran; 2-pyranone; 2-pyrone; 2H-pyran-2-one; 5-hydroxy-2,4-pentadienoic acid delta -lactone; coumalin",
            "MetaCyc: CPD-11706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.53,
        "deltagerr": 1.49,
        "formula": "C5H4O2",
        "id": "cpd23066",
        "inchikey": "ZPSJGADGUYYRKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "2-oxo-2H-pyran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-6.91",
        "smiles": "O=c1cccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide",
            "MetaCyc: CPD-11707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23067",
        "inchikey": "",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylgalactosaminyl-N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylgalactosaminyl-N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide",
            "MetaCyc: CPD-11708"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23068",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-acetylgalactosaminyl-N-acetylneuraminyl-alpha-2,3-galactosyl-beta-oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-6-geranylgeranyl-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-6-geranylgeranyl-1,4-benzoquinol; 6-Geranylgeranyl-2-methylbenzene-1,4-diol; MGGBQ",
            "AraCyc: CPD-11712",
            "KEGG: C20737",
            "MetaCyc: CPD-11712",
            "PlantCyc: CPD-11712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 424.43,
        "deltagerr": 2.75,
        "formula": "C27H40O2",
        "id": "cpd23069",
        "inchikey": "DOWCCBNJUZOLRJ-MLAGYPMBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "2-methyl-6-geranylgeranyl-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.78;1:8:11.65",
        "pkb": "1:7:-5.89;1:8:-5.92",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-6-farnesyl-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-6-farnesyl-1,4-benzoquinol; MFBQ",
            "AraCyc: CPD-11714",
            "MetaCyc: CPD-11714",
            "PlantCyc: CPD-11714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 320.09,
        "deltagerr": 2.23,
        "formula": "C22H32O2",
        "id": "cpd23070",
        "inchikey": "CMIAQOJJEOLRAQ-VZRGJMDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "2-methyl-6-farnesyl-1,4-benzoquinol",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:23:9.78;1:24:11.65",
        "pkb": "1:23:-5.89;1:24:-5.92",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sulfopropaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfopropaldehyde; 3-sulfopropanal; 3-sulfopropionaldehyde",
            "MetaCyc: CPD-11726"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.91,
        "deltagerr": 0.78,
        "formula": "C3H5O4S",
        "id": "cpd23071",
        "inchikey": "CZJYONJVHLMKCY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "3-sulfopropaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:17.01;1:6:-1.41",
        "pkb": "1:4:-6.97",
        "smiles": "O=CCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sulfopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfopropanoate",
            "MetaCyc: CPD-11727"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -203.61,
        "deltagerr": 0.77,
        "formula": "C3H4O5S",
        "id": "cpd23072",
        "inchikey": "OURSFPZPOXNNKX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "3-sulfopropanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:3.31;1:7:-1.50",
        "pkb": "",
        "smiles": "O=C([O-])CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phosphono-formylglycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phosphono-formylglycerate",
            "MetaCyc: CPD-11738"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -409.0,
        "deltagerr": 0.33,
        "formula": "C4H4O8P",
        "id": "cpd23073",
        "inchikey": "PZKDRLLCIDQYJT-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "2-phosphono-formylglycerate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.09;1:5:14.72;1:7:3.03;1:8:3.75;1:10:-0.92",
        "pkb": "1:5:-3.06",
        "smiles": "O=C([O-])C(CO)OP(=O)([O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphinomethylisomalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-(hydroxyphosphonoylmethyl)butanedioate; 3-(hydroxyphosphonoylmethyl)malate; phosphinomethylisomalate",
            "AraCyc: CPD-11744",
            "CornCyc: CPD-11744",
            "MetaCyc: CPD-11744"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O7P",
        "id": "cpd23074",
        "inchikey": "RZQCPFXISXNJHP-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "phosphinomethylisomalate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.05;1:8:5.42;1:10:3.61;1:12:2.20",
        "pkb": "1:6:-4.02",
        "smiles": "O=C([O-])C(O)C(C[PH](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-demethyl-PTT",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-demethyl-PTT; N-acetyl-demethylphophinothricin tripeptide; N-acetyldemethyl-PTT; N-acetyldemethylphosphinothricin tripeptide; N-acetylphosphinothricyl-L-alanyl-L-alanine",
            "MetaCyc: CPD-11747"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N3O7P",
        "id": "cpd23075",
        "inchikey": "UIFMNMVSZSUBTD-ZKWXMUAHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "N-acetyl-demethyl-PTT",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.32;1:14:14.29;1:15:13.48;1:19:3.75;1:21:2.23",
        "pkb": "1:16:-1.77;1:18:-4.47",
        "smiles": "CC(=O)N[C@@H](CC[PH](=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-PTT",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-PTT; N-acetyl-phophinothricin tripeptide; N-acetylphosphinothricin tripeptide",
            "MetaCyc: CPD-11748"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H22N3O7P",
        "id": "cpd23076",
        "inchikey": "KDOSWTYNZQCOFJ-NRPADANISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "N-acetyl-PTT",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.37;1:15:14.34;1:16:13.53;1:20:3.75;1:23:2.00",
        "pkb": "1:17:-1.77;1:19:-4.47",
        "smiles": "CC(=O)N[C@@H](CCP(C)(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(hydroxymethylphosphinyl)-L-2-aminobutanoyl-L-alanyl-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(hydroxymethylphosphinyl)-L-2-aminobutanoyl-L-alanyl-L-leucine; phosalacine",
            "MetaCyc: CPD-11749"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H27N3O6P",
        "id": "cpd23077",
        "inchikey": "GRIZBDACBCXJCF-DCAQKATOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "4-(hydroxymethylphosphinyl)-L-2-aminobutanoyl-L-alanyl-L-leucine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.77;1:17:14.36;1:20:3.72;1:23:1.98",
        "pkb": "1:15:8.14;1:18:-3.87;1:19:-5.41",
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCP(C)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-demethylphophinothricin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-demethylphophinothricin",
            "MetaCyc: CPD-11750"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2O4P",
        "id": "cpd23078",
        "inchikey": "LCUXJCWDRPBSJS-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "N-acetyl-demethylphophinothricin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.03;1:8:12.98;1:12:2.24",
        "pkb": "1:9:-1.77;1:10:-4.34",
        "smiles": "CC(=O)N[C@@H](CC[PH](=O)[O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyphenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyphenylalanine; 2-tyrosine; DL-3-(o-hydroxyphenyl)alanine; DL-o-tyrosine; o-tyrosine; ortho-tyrosine",
            "MetaCyc: CPD-11757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.73,
        "deltagerr": 0.66,
        "formula": "C9H11NO3",
        "id": "cpd23079",
        "inchikey": "WRFPVMFCRNYQNR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "2-hydroxyphenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.56;1:13:2.01",
        "pkb": "1:10:8.88;1:11:-6.00",
        "smiles": "[NH3+]C(Cc1ccccc1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-aminoethyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-aminoethyl)phenol; o-hydroxyphenylethylamine; o-tyramine",
            "MetaCyc: CPD-11758"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.91,
        "deltagerr": 0.7,
        "formula": "C8H12NO",
        "id": "cpd23080",
        "inchikey": "FMEVAQARAVDUNY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "2-(2-aminoethyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.31",
        "pkb": "1:9:9.33;1:10:-5.48",
        "smiles": "[NH3+]CCc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',4-dihydroxy-2-methoxychalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',4-dihydroxy-2-methoxychalcone; echinatin",
            "MetaCyc: CPD-11760",
            "PlantCyc: CPD-11760",
            "SoyCyc: CPD-11760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.74,
        "deltagerr": 1.7,
        "formula": "C16H14O4",
        "id": "cpd23081",
        "inchikey": "QJKMIJNRNRLQSS-WEVVVXLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "4',4-dihydroxy-2-methoxychalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.85;1:18:9.14",
        "pkb": "1:17:-6.93;1:18:-6.10;1:19:-7.33;1:20:-4.85",
        "smiles": "COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GS3G",
        "abstract_compound": null,
        "aliases": [
            "Name: GS3G; bisorganyltrisulfane",
            "AraCyc: CPD-11763",
            "CornCyc: CPD-11763",
            "MetaCyc: CPD-11763",
            "PlantCyc: CPD-11763",
            "PoplarCyc: CPD-11763"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.68,
        "deltagerr": 3.25,
        "formula": "C20H33N6O12S3",
        "id": "cpd23082",
        "inchikey": "IMZRQZICOZIGNP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.0,
        "name": "GS3G",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:14.31;1:26:12.04;1:30:3.87;1:32:3.23;1:35:2.04;1:37:1.44",
        "pkb": "1:21:9.01;1:22:9.61",
        "smiles": "[NH3+]C(CCC(=O)NC(CSSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(O)[NH2+]CC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydromonapterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydromonapterin; DHM; H2-MPt",
            "AraCyc: CPD-11770",
            "CornCyc: CPD-11770",
            "EcoCyc: CPD-11770",
            "MaizeCyc: CPD-11770",
            "MetaCyc: CPD-11770"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.95,
        "deltagerr": 2.61,
        "formula": "C9H13N5O4",
        "id": "cpd23083",
        "inchikey": "YQIFAMYNGGOTFB-NJGYIYPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "7,8-dihydromonapterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.39;1:10:17.53;1:14:7.62;1:15:15.71;1:16:14.20;1:17:12.80",
        "pkb": "1:10:-1.57;1:12:0.30;1:13:-4.91;1:15:-2.98;1:16:-3.53;1:17:-3.70",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](O)CO)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2,4-dihydroxyphenyl)-4,7-dihydroxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,4-dihydroxyphenyl)-4,7-dihydroxycoumarin",
            "MetaCyc: CPD-11783",
            "TS_Athaliana: met460_c; met460_m; met460_p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.17,
        "deltagerr": 2.59,
        "formula": "C15H9O6",
        "id": "cpd23084",
        "inchikey": "OZOZCKVLUMXFGS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "3-(2,4-dihydroxyphenyl)-4,7-dihydroxycoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.83;1:17:7.51;1:18:10.11;1:19:6.08",
        "pkb": "1:16:-6.21;1:17:-7.75;1:18:-5.84;1:19:-6.68;1:20:-7.21",
        "smiles": "O=c1oc2cc(O)ccc2c([O-])c1-c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chromopyrrolate",
        "abstract_compound": null,
        "aliases": [
            "Name: chromopyrrolate; chromopyrrolic acid",
            "MetaCyc: CPD-11786"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 106.33,
        "deltagerr": 2.39,
        "formula": "C22H13N3O4",
        "id": "cpd23085",
        "inchikey": "FZDVNXHYGMEEDT-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.0,
        "name": "chromopyrrolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:15.73;1:24:16.36;1:25:14.73;1:27:3.21;1:29:3.90",
        "pkb": "",
        "smiles": "O=C([O-])c1[nH]c(C(=O)[O-])c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arcyriaflavin A",
        "abstract_compound": null,
        "aliases": [
            "Name: arcyriaflavin A",
            "MetaCyc: CPD-11787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.54,
        "deltagerr": 5.95,
        "formula": "C20H11N3O2",
        "id": "cpd23086",
        "inchikey": "KAJXOWFGKYKMMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "arcyriaflavin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.59;1:22:14.93;1:23:8.04",
        "pkb": "1:24:-7.13",
        "smiles": "O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxy-K252c",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-K252c",
            "MetaCyc: CPD-11788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.39,
        "deltagerr": 5.84,
        "formula": "C20H13N3O2",
        "id": "cpd23087",
        "inchikey": "PLHXPQPLYRWYLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "7-hydroxy-K252c",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.35;1:22:14.03;1:23:10.95;1:24:12.35",
        "pkb": "1:24:-3.75;1:25:-2.63",
        "smiles": "O=C1NC(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "K-252c",
        "abstract_compound": null,
        "aliases": [
            "Name: K-252c; K252c; staurosporine aglycone",
            "MetaCyc: CPD-11789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 202.05,
        "deltagerr": 5.86,
        "formula": "C20H13N3O",
        "id": "cpd23088",
        "inchikey": "MEXUTNIFSHFQRG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "K-252c",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.95;1:21:15.33;1:22:17.33;1:23:13.10",
        "pkb": "1:24:-1.48",
        "smiles": "O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-carboxy-K252c",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-carboxy-K252c",
            "MetaCyc: CPD-11790"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.88,
        "deltagerr": 5.83,
        "formula": "C21H12N3O3",
        "id": "cpd23089",
        "inchikey": "LYSTWLDKIFYXOG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "7-carboxy-K252c",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.77;1:22:15.35;1:23:13.96;1:24:11.97;1:27:4.05",
        "pkb": "1:25:-2.01",
        "smiles": "O=C1NC(C(=O)[O-])c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BE 13793C",
        "abstract_compound": null,
        "aliases": [
            "Name: BE 13793C; J-104303",
            "MetaCyc: CPD-11791"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 8.47,
        "deltagerr": 5.77,
        "formula": "C20H10N3O4",
        "id": "cpd23090",
        "inchikey": "JTEXRJMHQADCOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 356.0,
        "name": "BE 13793C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:5.23;1:22:14.73;1:24:8.89",
        "pkb": "1:21:-0.16;1:23:-9.44;1:24:-5.48;1:25:-7.30",
        "smiles": "O=c1cc2c3c4cnc(=O)c4c4c5c([nH]c4c3nc-2c(=O)[cH-]1)C=C(O)CC5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ED 110",
        "abstract_compound": null,
        "aliases": [
            "Name: ED 110; J-109384",
            "MetaCyc: CPD-11792"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -166.65,
        "deltagerr": 5.98,
        "formula": "C26H20N3O9",
        "id": "cpd23091",
        "inchikey": "MKYVNBAPNYXFRZ-FKKAOLSPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "ED 110",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:5.23;1:28:14.75;1:30:15.23;1:32:8.17;1:34:12.61;1:35:14.30;1:36:13.49",
        "pkb": "1:27:-0.24;1:30:-2.98;1:32:-5.79;1:34:-3.64;1:35:-3.64;1:36:-3.62",
        "smiles": "O=c1cc2c3c4cnc(=O)c4c4c5c([nH]c4c3nc-2c(=O)[cH-]1)C=C(O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arcyriaflavin C",
        "abstract_compound": null,
        "aliases": [
            "Name: arcyriaflavin C",
            "MetaCyc: CPD-11793"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.39,
        "deltagerr": 6.21,
        "formula": "C20H11N3O3",
        "id": "cpd23092",
        "inchikey": "GNCMMKJNEMBGHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "arcyriaflavin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.88;1:22:14.25;1:23:8.06;1:24:9.35",
        "pkb": "1:24:-5.55;1:26:-7.10",
        "smiles": "O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(O)ccc3c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-N-methyl-arcyriaflavin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-N-methyl-arcyriaflavin C",
            "MetaCyc: CPD-11794"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.39,
        "deltagerr": 6.23,
        "formula": "C21H13N3O3",
        "id": "cpd23093",
        "inchikey": "WFTOTSXOKZMMDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "6-N-methyl-arcyriaflavin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.28;1:23:13.55;1:25:9.16",
        "pkb": "1:25:-5.56;1:27:-6.74",
        "smiles": "CN1C(=O)c2c(c3c4ccc(O)cc4[nH]c3c3[nH]c4ccccc4c23)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-O-phosphonato-3-sulfonatolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-O-phosphonato-3-sulfonatolactate; (2S)-O-phospho-3-sulfolactate; (2S)-phospho-3-sulfolactate",
            "MetaCyc: CPD-11801"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -454.15,
        "deltagerr": 0.78,
        "formula": "C3H3O9PS",
        "id": "cpd23094",
        "inchikey": "CABHHUMGNFUZCZ-UWTATZPHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "(2S)-2-O-phosphonato-3-sulfonatolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:3.03;1:7:0.86;1:8:6.01;1:9:-1.41",
        "pkb": "",
        "smiles": "O=C([O-])[C@@H](CS(=O)(=O)[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R,23R)-28-homobrassinolide-22-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R)-28-homobrassinolide 22-sulfate; (22R,23R)-28-homobrassinolide-22-sulfate",
            "AraCyc: CPD-11826",
            "MetaCyc: CPD-11826"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -306.98,
        "deltagerr": 7.22,
        "formula": "C29H49O9S",
        "id": "cpd23095",
        "inchikey": "CIZSJGKCVNJXTC-NNPZUXBVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "(22R,23R)-28-homobrassinolide-22-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:30:14.18;1:31:15.34;1:32:13.59;1:34:-1.11",
        "pkb": "1:30:-3.16;1:31:-3.15;1:32:-3.29;1:33:-7.08",
        "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R,23R)-28-homocastasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R)-28-homocastasterone",
            "AraCyc: CPD-11827",
            "MetaCyc: CPD-11827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.58,
        "deltagerr": 7.16,
        "formula": "C29H50O5",
        "id": "cpd23096",
        "inchikey": "WADMTJKRYLAHQV-BSBOPDPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "(22R,23R)-28-homocastasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:14.92;1:32:15.52;1:33:13.45;1:34:14.05",
        "pkb": "1:30:-7.43;1:31:-3.16;1:32:-3.15;1:33:-3.26;1:34:-3.26",
        "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R,23R)-28-homocastasterone-22-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R)-28-homocastasterone 22-O-sulfate; (22R,23R)-28-homocastasterone-22-O-sulfate",
            "AraCyc: CPD-11828",
            "MetaCyc: CPD-11828"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -266.08,
        "deltagerr": 7.18,
        "formula": "C29H49O8S",
        "id": "cpd23097",
        "inchikey": "MXFYIPZNENWPSK-BSBOPDPFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.0,
        "name": "(22R,23R)-28-homocastasterone-22-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.18;1:32:15.34;1:33:13.59;1:36:-1.06",
        "pkb": "1:30:-7.43;1:31:-3.16;1:32:-3.15;1:33:-3.29",
        "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)C1CCC2C3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxy-4-hydroxyphenylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxy-4-hydroxyphenylpyruvate; 4-hydroxy-3-methoxyphenylpyruvic acid; vanilpyruvate; vanilpyruvic acid",
            "MetaCyc: CPD-11830"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.19,
        "deltagerr": 1.11,
        "formula": "C10H9O5",
        "id": "cpd23098",
        "inchikey": "YGQHQTMRZPHIBB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "3-methoxy-4-hydroxyphenylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.99;1:11:9.94;1:13:2.73",
        "pkb": "1:11:-5.10;1:12:-9.76;1:15:-4.89",
        "smiles": "COc1cc(CC(=O)C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxy-4-hydroxyphenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxy-4-hydroxyphenyllactate; 3-methoxy-4-hydroxyphenyllactic acid; alpha,4-dihydroxy-3-methoxybenzenepropanoic acid; vanillactate; vanillactic acid; vanillylactic acid",
            "MetaCyc: CPD-11831"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.37,
        "deltagerr": 1.09,
        "formula": "C10H11O5",
        "id": "cpd23099",
        "inchikey": "SVYIZYRTOYHQRE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "3-methoxy-4-hydroxyphenyllactate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.94;1:12:14.23;1:13:3.37",
        "pkb": "1:11:-5.10;1:12:-3.84;1:15:-4.89",
        "smiles": "COc1cc(CC(O)C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-epicathasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-epicathasterone",
            "AraCyc: CPD-11837",
            "CornCyc: CPD-11837",
            "MetaCyc: CPD-11837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.32,
        "deltagerr": 7.18,
        "formula": "C28H48O3",
        "id": "cpd23100",
        "inchikey": "JSVPGVHCEQDJCZ-FWIQQJMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "24-epicathasterone",
        "notes": [
            "GC"
        ],
        "pka": "1:29:15.23;1:30:19.84",
        "pkb": "1:29:-2.70;1:30:-0.68;1:31:-7.43",
        "smiles": "CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-epicathasterone-22-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-epicathasterone-22-O-sulfate",
            "AraCyc: CPD-11839",
            "MetaCyc: CPD-11839"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -189.82,
        "deltagerr": 7.21,
        "formula": "C28H47O6S",
        "id": "cpd23101",
        "inchikey": "MMHKTOGFTDNQOU-SIQWYGOPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "24-epicathasterone-22-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:29:15.23;1:32:-1.02",
        "pkb": "1:29:-2.70;1:30:-7.43",
        "smiles": "CC(C)[C@@H](C)C[C@H](OS(=O)(=O)[O-])[C@@H](C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxo-24-epicathasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxo-24-epicathasterone",
            "AraCyc: CPD-11840",
            "MetaCyc: CPD-11840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.04,
        "deltagerr": 7.24,
        "formula": "C28H50O2",
        "id": "cpd23102",
        "inchikey": "ZHZKWZJLUNXOSN-VDDNJJGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "6-deoxo-24-epicathasterone",
        "notes": [
            "GC"
        ],
        "pka": "1:29:18.30;1:30:19.84",
        "pkb": "1:29:-1.44;1:30:-0.60",
        "smiles": "CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-carboxymuconate-6-semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-2-hydroxy-5-carboxymuconate-6-semialdehyde; (2E,4Z)-5-carboxy-2-hydroxymuconate-6-semialdehyde; 2-hydroxy-5-carboxymuconate-6-semialdehyde; 5-carboxy-2-hydroxymuconate-6-semialdehyde; 5CHMS",
            "MetaCyc: CPD-11842"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -158.31,
        "deltagerr": 0.7,
        "formula": "C7H4O6",
        "id": "cpd23103",
        "inchikey": "DVJHQNQHIBZHEF-AGRHYVPTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2-hydroxy-5-carboxymuconate-6-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.43;1:10:3.59;1:13:2.80",
        "pkb": "1:8:-7.81;1:9:-6.33",
        "smiles": "O=C/C(=C/C=C(/O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-hydroxy-3-methoxybenzoyl)-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(4-hydroxy-3-methoxybenzoyl)-L-glutamate; N-(4-hydroxy-3-methoxybenzoyl)-L-glutamic acid; N-vanillate-L-glutamate; vanillate-Glu",
            "AraCyc: CPD-11845",
            "MetaCyc: CPD-11845"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -127.28,
        "deltagerr": 1.15,
        "formula": "C13H13NO7",
        "id": "cpd23104",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "N-(4-hydroxy-3-methoxybenzoyl)-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.78;1:15:8.96;1:16:3.70;1:20:2.96",
        "pkb": "1:15:-5.58;1:18:-1.20;1:21:-5.09",
        "smiles": "COc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BA-Glu",
        "abstract_compound": null,
        "aliases": [
            "Name: BA-Glu; N-benzoyl-L-glutamate; N-benzoyl-L-glutamic acid",
            "AraCyc: CPD-11846",
            "MetaCyc: CPD-11846"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -51.99,
        "deltagerr": 0.75,
        "formula": "C12H11NO5",
        "id": "cpd23105",
        "inchikey": "LPJXPACOXRZCCP-VIFPVBQESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "BA-Glu",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:13:15.17;1:14:4.12;1:18:3.33",
        "pkb": "1:16:-1.23",
        "smiles": "O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4HBA-Glu",
        "abstract_compound": null,
        "aliases": [
            "Name: 4HBA-Glu; N-(4-hydroxybenzoyl)-L-glutamate; N-(4-hydroxybenzoyl)-L-glutamic acid",
            "AraCyc: CPD-11847",
            "MetaCyc: CPD-11847"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -101.18,
        "deltagerr": 0.78,
        "formula": "C12H11NO6",
        "id": "cpd23106",
        "inchikey": "BCQYMCKNCJYKFA-VIFPVBQESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "4HBA-Glu",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:13:16.18;1:14:8.48;1:15:3.94;1:19:3.11",
        "pkb": "1:14:-6.44;1:17:-1.11",
        "smiles": "O=C([O-])CC[C@H](NC(=O)c1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scoulerine intermediate I",
        "abstract_compound": null,
        "aliases": [
            "Name: scoulerine intermediate I",
            "MetaCyc: CPD-11849"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -43.02,
        "deltagerr": 3.45,
        "formula": "C19H20NO4",
        "id": "cpd23107",
        "inchikey": "GPWBIAYJTQQLOL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "scoulerine intermediate I",
        "notes": [
            "GC"
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        "pka": "1:21:9.88;1:22:8.83",
        "pkb": "1:21:-5.10;1:22:-5.32;1:23:-5.19;1:24:-4.59",
        "smiles": "COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3C=[N+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scoulerine intermediate II",
        "abstract_compound": null,
        "aliases": [
            "Name: scoulerine intermediate II",
            "MetaCyc: CPD-11850"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -28.91,
        "deltagerr": 3.46,
        "formula": "C19H20NO4",
        "id": "cpd23108",
        "inchikey": "XGUUAUNATRYNKA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "scoulerine intermediate II",
        "notes": [
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        ],
        "pka": "1:21:9.43;1:22:10.03",
        "pkb": "1:21:-5.12;1:22:-5.11;1:23:-4.61;1:24:-5.21",
        "smiles": "COc1cc2c(cc1O)CC1=[N+](C2)Cc2c(ccc(O)c2OC)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydroscoulerine",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydroscoulerine",
            "MaizeCyc: CPD-11852",
            "MetaCyc: CPD-11852",
            "PlantCyc: CPD-11852",
            "SoyCyc: CPD-11852"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -20.3,
        "deltagerr": 3.42,
        "formula": "C19H18NO4",
        "id": "cpd23109",
        "inchikey": "DRAPVRZDBZHUPL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "dehydroscoulerine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.57;1:22:8.25",
        "pkb": "1:21:-5.12;1:22:-5.38;1:23:-5.21;1:24:-4.60",
        "smiles": "COc1cc2c(cc1O)-c1cc3ccc(OC)c(O)c3c[n+]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(L)-4-hydroxy-4-methyl-2-oxoglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (L)-4-hydroxy-4-methyl-2-oxoglutarate; (S)-4-hydroxy-4-methyl-2-oxoglutarate; butanedioic acid, 2-hydroxy-2-methyl-",
            "MetaCyc: CPD-11854"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -169.62,
        "deltagerr": 0.43,
        "formula": "C6H6O6",
        "id": "cpd23110",
        "inchikey": "YRWAMSXHYBBHFL-ZCFIWIBFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "(L)-4-hydroxy-4-methyl-2-oxoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.61;1:10:3.46;1:12:13.95",
        "pkb": "1:7:-9.73;1:12:-3.94",
        "smiles": "C[C@@](O)(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(D)-4-hydroxy-4-methyl-2-oxoglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (D)-4-hydroxy-4-methyl-2-oxoglutarate; (R)-4-hydroxy-4-methyl-2-oxoglutarate",
            "MetaCyc: CPD-11855"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -169.62,
        "deltagerr": 0.43,
        "formula": "C6H6O6",
        "id": "cpd23111",
        "inchikey": "YRWAMSXHYBBHFL-ZCFIWIBFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "(D)-4-hydroxy-4-methyl-2-oxoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.61;1:10:3.46;1:12:13.95",
        "pkb": "1:7:-9.73;1:12:-3.94",
        "smiles": "C[C@@](O)(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-carboxy-2-hydroxypenta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-carboxy-2-hydroxypenta-2,4-dienoate; 4-carboxy-2-hydroxypenta-2,4-dienoic acid",
            "MetaCyc: CPD-11863"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.69,
        "deltagerr": 0.58,
        "formula": "C6H4O5",
        "id": "cpd23112",
        "inchikey": "IPWNMCXZUUQQTP-DUXPYHPUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "4-carboxy-2-hydroxypenta-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.60;1:9:3.86;1:10:2.98",
        "pkb": "1:7:-6.53",
        "smiles": "C=C(/C=C(/O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3'-tetrahydroxy-5,5'-dicarboxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3'-tetrahydroxy-5,5'-dicarboxybiphenyl",
            "MetaCyc: CPD-11864"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -215.8,
        "deltagerr": 2.17,
        "formula": "C14H8O8",
        "id": "cpd23113",
        "inchikey": "AAZQLEYYOHJSIJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2,2',3,3'-tetrahydroxy-5,5'-dicarboxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.23;1:16:9.53;1:17:8.18;1:18:15.60;1:19:3.78;1:21:4.39",
        "pkb": "1:15:-6.36;1:16:-6.36;1:17:-6.52;1:18:-6.52",
        "smiles": "O=C([O-])c1cc(O)c(O)c(-c2cc(C(=O)[O-])cc(O)c2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxyisophthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxyisophthalate; 4-hydroxyisophthalic acid",
            "MetaCyc: CPD-11865; CPD-18294"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -141.39,
        "deltagerr": 0.74,
        "formula": "C8H4O5",
        "id": "cpd23114",
        "inchikey": "BCEQKAQCUWUNML-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "4-hydroxyisophthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.58;1:10:4.39;1:12:2.54",
        "pkb": "1:9:-6.39",
        "smiles": "O=C([O-])c1ccc(O)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GS-HPV I",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-(glutathion-S-yl)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one; (2S)-2-(glutathion-S-yl)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one; GS-HPV I; GS-HPV II; alpha-(glutathion-S-yl)-beta-hydroxypropiovanillone I; alpha-(glutathion-S-yl)-beta-hydroxypropiovanillone II; alpha-glutathionyl-beta-hydroxypropiovanillone I; alpha-glutathionyl-beta-hydroxypropiovanillone II",
            "MetaCyc: CPD-11866; CPD-11880"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -308.9,
        "deltagerr": 2.06,
        "formula": "C20H26N3O10S",
        "id": "cpd23115",
        "inchikey": "JVCNUEGHNWPYGP-HUBLWGQQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "GS-HPV I",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.53;1:22:14.01;1:23:12.07;1:24:15.06;1:25:8.18;1:28:3.49;1:32:1.80",
        "pkb": "1:21:9.34;1:24:-2.84;1:25:-6.07",
        "smiles": "COc1cc(C(=O)[C@H](CO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-(alphaS,betaR)-GGE",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(alphaS,betaR)-GGE; (-)-(alphaS,betaR)-guaiacylglycerol-beta-guaiacyl ether",
            "MetaCyc: CPD-11867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.54,
        "deltagerr": 2.76,
        "formula": "C17H20O6",
        "id": "cpd23116",
        "inchikey": "PPZSOILKWHVNNS-SJORKVTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "(-)-(alphaS,betaR)-GGE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.70;1:19:9.91;1:20:13.44",
        "pkb": "1:18:-2.99;1:19:-5.10;1:20:-3.52;1:21:-4.95;1:22:-4.43;1:23:-5.48",
        "smiles": "COc1cc([C@H](O)[C@@H](CO)Oc2ccccc2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(alphaR,betaS)-GGE",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(alphaR,betaS)-GGE; (+)-(alphaR,betaS)-guaiacylglycerol-beta-guaiacyl ether",
            "MetaCyc: CPD-11868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.54,
        "deltagerr": 2.76,
        "formula": "C17H20O6",
        "id": "cpd23117",
        "inchikey": "PPZSOILKWHVNNS-DLBZAZTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "(+)-(alphaR,betaS)-GGE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.70;1:19:9.91;1:20:13.44",
        "pkb": "1:18:-2.99;1:19:-5.10;1:20:-3.52;1:21:-4.95;1:22:-4.43;1:23:-5.48",
        "smiles": "COc1cc([C@@H](O)[C@H](CO)Oc2ccccc2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-(alphaR,betaR)-GGE",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(alphaR,betaR)-GGE; (-)-(alphaR,betaR)-guaiacylglycerol-beta-guaiacyl ether",
            "MetaCyc: CPD-11869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.54,
        "deltagerr": 2.76,
        "formula": "C17H20O6",
        "id": "cpd23118",
        "inchikey": "PPZSOILKWHVNNS-IAGOWNOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "(-)-(alphaR,betaR)-GGE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.70;1:19:9.91;1:20:13.44",
        "pkb": "1:18:-2.99;1:19:-5.10;1:20:-3.52;1:21:-4.95;1:22:-4.43;1:23:-5.48",
        "smiles": "COc1cc([C@@H](O)[C@@H](CO)Oc2ccccc2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(alphaS,betaS)-GGE",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(alphaS,betaS)-GGE; (+)-(alphaS,betaS)-guaiacylglycerol-beta-guaiacyl ether",
            "MetaCyc: CPD-11870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.54,
        "deltagerr": 2.76,
        "formula": "C17H20O6",
        "id": "cpd23119",
        "inchikey": "PPZSOILKWHVNNS-IRXDYDNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "(+)-(alphaS,betaS)-GGE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.70;1:19:9.91;1:20:13.44",
        "pkb": "1:18:-2.99;1:19:-5.10;1:20:-3.52;1:21:-4.95;1:22:-4.43;1:23:-5.48",
        "smiles": "COc1cc([C@H](O)[C@H](CO)Oc2ccccc2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(betaS)-MPHPV",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(betaS)-MPHPV; (+)-(betaS)-alpha-(2-methoxyphenoxy)-beta-hydroxypropiovanillone; (2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propan-1-one; MPHPV I",
            "MetaCyc: CPD-11871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.35,
        "deltagerr": 2.77,
        "formula": "C17H18O6",
        "id": "cpd23120",
        "inchikey": "BUJCVBRLTBAYCW-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "(+)-(betaS)-MPHPV",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.98;1:18:14.48;1:19:8.16",
        "pkb": "1:18:-3.02;1:19:-6.08;1:20:-8.12;1:21:-4.96;1:22:-4.44;1:23:-5.49",
        "smiles": "COc1cc(C(=O)[C@H](CO)Oc2ccccc2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-(betaR)-MPHPV",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(betaR)-MPHPV; (-)-(betaR)-alpha-(2-methoxyphenoxy)-beta-hydroxypropiovanillone; (2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propan-1-one; MPHPV II",
            "MetaCyc: CPD-11872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.35,
        "deltagerr": 2.77,
        "formula": "C17H18O6",
        "id": "cpd23121",
        "inchikey": "BUJCVBRLTBAYCW-MRXNPFEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "(-)-(betaR)-MPHPV",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.98;1:18:14.48;1:19:8.16",
        "pkb": "1:18:-3.02;1:19:-6.08;1:20:-8.12;1:21:-4.96;1:22:-4.44;1:23:-5.49",
        "smiles": "COc1cc(C(=O)[C@@H](CO)Oc2ccccc2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HPV",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4'-dihydroxy-3'-methoxy-propiophenone; 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one; HPV; beta-hydroxypropiovanillone",
            "MetaCyc: CPD-11873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.41,
        "deltagerr": 1.1,
        "formula": "C10H12O4",
        "id": "cpd23122",
        "inchikey": "NXCPMSUBVRGTSE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "HPV",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.72;1:11:15.60;1:13:8.26",
        "pkb": "1:11:-2.45;1:12:-7.50;1:13:-6.07;1:14:-4.90",
        "smiles": "COc1cc(C(=O)CCO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2R-4R-2,4-diaminopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R)-2,4-diaminopentanoate; 2R-4R-2,4-diaminopentanoate",
            "MetaCyc: CPD-11882"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 38.64,
        "deltagerr": 0.62,
        "formula": "C5H13N2O2",
        "id": "cpd23123",
        "inchikey": "PCEJMSIIDXUDSN-IMJSIDKUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "2R-4R-2,4-diaminopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.64",
        "pkb": "1:6:10.15;1:7:7.99",
        "smiles": "C[C@H]([NH3+])C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methoxycinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methoxycinnamate; 4-methoxycinnamic acid; p-methoxycinnamate; p-methoxycinnamic acid; trans-4-4ethoxycinnamic acid",
            "MetaCyc: CPD-11884",
            "PlantCyc: CPD-11884"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 13.23,
        "deltagerr": 1.06,
        "formula": "C10H9O3",
        "id": "cpd23124",
        "inchikey": "AFDXODALSZRGIH-QPJJXVBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "4-methoxycinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.92",
        "pkb": "1:13:-4.82",
        "smiles": "COc1ccc(/C=C/C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "K-252a",
        "abstract_compound": null,
        "aliases": [
            "Name: K-252a; K252a",
            "MetaCyc: CPD-11887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H21N3O5",
        "id": "cpd23125",
        "inchikey": "KOZFSFOOLUUIGY-TZFXDJNOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.0,
        "name": "K-252a",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.42;1:28:14.96;1:33:10.71",
        "pkb": "1:31:-1.49;1:32:-7.49;1:33:-4.67;1:35:-4.46",
        "smiles": "COC(=O)[C@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "K-252d",
        "abstract_compound": null,
        "aliases": [
            "Name: K-252d; K252d",
            "MetaCyc: CPD-11888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 177.93,
        "deltagerr": 5.85,
        "formula": "C26H23N3O5",
        "id": "cpd23126",
        "inchikey": "FYQXRIMLEOPQQP-KBUURLSPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.0,
        "name": "K-252d",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.75;1:27:12.33;1:28:15.11;1:30:13.61;1:31:14.49;1:32:13.08",
        "pkb": "1:30:-3.61;1:31:-3.67;1:32:-3.85;1:33:-1.49;1:34:-4.33",
        "smiles": "C[C@@H]1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "K-252b",
        "abstract_compound": null,
        "aliases": [
            "Name: K-252b; K252b",
            "MetaCyc: CPD-11889"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H18N3O5",
        "id": "cpd23127",
        "inchikey": "AMSOPBXQXSAAAC-WOPPVIIVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "K-252b",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.47;1:27:15.06;1:32:3.87;1:33:12.20",
        "pkb": "1:30:-1.49;1:33:-4.67;1:34:-4.46",
        "smiles": "C[C@]12OC(C[C@@]1(O)C(=O)[O-])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-imino-3-(indol-3-yl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-imino-3-(indol-3-yl)propanoate; im-IPA",
            "MetaCyc: CPD-11890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.75,
        "deltagerr": 2.17,
        "formula": "C11H10N2O2",
        "id": "cpd23128",
        "inchikey": "LKYWXXAVLLVJAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "2-imino-3-(indol-3-yl)propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:15.10;1:14:4.50",
        "pkb": "1:12:3.48",
        "smiles": "[NH2+]=C(Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TDP-2-deoxy-5-keto-dihydrostreptose",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-2-deoxy-5-keto-dihydrostreptose; dTDP-2-deoxy-5-keto-dihydrostreptose",
            "MetaCyc: CPD-11892"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -473.43,
        "deltagerr": 1.48,
        "formula": "C16H21N2O15P2",
        "id": "cpd23129",
        "inchikey": "PCPWBAPCDVKUNQ-GSARERDTSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "TDP-2-deoxy-5-keto-dihydrostreptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.96;1:19:14.04;1:22:3.63;1:24:12.80;1:25:2.96;1:27:1.73",
        "pkb": "1:19:-3.24;1:24:-4.41;1:30:-4.64;1:31:-4.04",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@](O)(C(=O)[O-])[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-5-keto-dihydrostreptosyl-K252c",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-5-keto-dihydrostreptosyl-K252c",
            "MetaCyc: CPD-11894"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 146.26,
        "deltagerr": 5.88,
        "formula": "C26H20N3O5",
        "id": "cpd23130",
        "inchikey": "QWJLBEPYDDXTGB-JXNZKRHSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.0,
        "name": "2-deoxy-5-keto-dihydrostreptosyl-K252c",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.45;1:27:16.74;1:28:14.69;1:32:3.76;1:33:12.73",
        "pkb": "1:30:-1.48;1:33:-4.40;1:34:-4.32",
        "smiles": "C[C@@H]1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-streptose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-streptose",
            "MetaCyc: CPD-11895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.89,
        "deltagerr": 0.32,
        "formula": "C6H10O5",
        "id": "cpd23131",
        "inchikey": "PSLNNVPHIJQGRF-OMMKOOBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "L-streptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.71;1:9:11.68;1:10:10.92",
        "pkb": "1:7:-7.77;1:8:-4.08;1:9:-4.40;1:10:-4.46;1:11:-4.38",
        "smiles": "C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-lyxopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-lyxopyranose; beta-D-lyxose",
            "MetaCyc: CPD-11896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd23132",
        "inchikey": "SRBFZHDQGSBBOR-MGCNEYSASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-D-lyxopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.76;1:7:14.97;1:8:12.79;1:9:11.31",
        "pkb": "1:6:-3.53;1:7:-3.67;1:8:-3.94;1:9:-4.39;1:10:-4.35",
        "smiles": "O[C@@H]1[C@H](O)[C@H](O)OC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-lyxopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-lyxopyranose; alpha-L-lyxose",
            "MetaCyc: CPD-11897"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd23133",
        "inchikey": "SRBFZHDQGSBBOR-NRXMZTRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-L-lyxopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.76;1:7:14.97;1:8:12.79;1:9:11.31",
        "pkb": "1:6:-3.53;1:7:-3.67;1:8:-3.94;1:9:-4.39;1:10:-4.35",
        "smiles": "O[C@H]1CO[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dideoxy-dihydrostreptose",
        "abstract_compound": null,
        "aliases": [
            "Name: dideoxy-dihydrostreptose",
            "MetaCyc: CPD-11898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.37,
        "deltagerr": 0.46,
        "formula": "C6H12O3",
        "id": "cpd23134",
        "inchikey": "VFUKHTKEAJBZGW-HCWXCVPCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "dideoxy-dihydrostreptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.20;1:8:12.81",
        "pkb": "1:7:-3.60;1:8:-3.65;1:9:-4.18",
        "smiles": "C[C@@H]1OC[C@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-dihydrostreptose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-dihydrostreptose",
            "MetaCyc: CPD-11899"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.52,
        "deltagerr": 0.27,
        "formula": "C6H12O5",
        "id": "cpd23135",
        "inchikey": "VSTCLKQQGTYAAZ-OMMKOOBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "L-dihydrostreptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.19;1:8:13.81;1:9:11.21;1:10:12.21",
        "pkb": "1:7:-3.15;1:8:-4.04;1:9:-4.40;1:10:-4.10;1:11:-4.38",
        "smiles": "C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TDP-2-deoxy-dihydrostreptose",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-2-deoxy-dihydrostreptose; dTDP-2-deoxy-dihydrostreptose",
            "MetaCyc: CPD-11900"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -400.54,
        "deltagerr": 1.46,
        "formula": "C16H24N2O14P2",
        "id": "cpd23136",
        "inchikey": "ICRULNVTLVURPM-SAXFHOJMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "TDP-2-deoxy-dihydrostreptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.96;1:19:15.18;1:20:14.01;1:23:12.87;1:24:3.18;1:26:1.74",
        "pkb": "1:19:-3.11;1:20:-3.24;1:23:-3.71;1:29:-4.64;1:30:-4.03",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@](O)(CO)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-O-demethyl-4'-N-demethyl-staurosporine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-O-demethyl-4'-N-demethyl-staurosporine; O-demethyl-N-demethyl-staurosporine",
            "MetaCyc: CPD-11905"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H23N4O3",
        "id": "cpd23137",
        "inchikey": "ZTXLQQYIZJOJCW-MCNPSASJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "3'-O-demethyl-4'-N-demethyl-staurosporine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.58;1:28:15.21;1:31:12.82",
        "pkb": "1:27:9.76;1:31:-3.70;1:32:-1.49;1:33:-4.77",
        "smiles": "C[C@]12O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "holyrine A",
        "abstract_compound": null,
        "aliases": [
            "Name: holyrine A",
            "MetaCyc: CPD-11906"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 272.97,
        "deltagerr": 5.88,
        "formula": "C26H25N4O3",
        "id": "cpd23138",
        "inchikey": "QNQXRLNOOGRQEB-FUJFFIKUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "holyrine A",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.16;1:28:16.75;1:29:14.87;1:31:13.78",
        "pkb": "1:27:9.83;1:31:-3.40;1:32:-1.49;1:33:-4.62",
        "smiles": "C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H]([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "holyrine B",
        "abstract_compound": null,
        "aliases": [
            "Name: holyrine B",
            "MetaCyc: CPD-11910"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 231.63,
        "deltagerr": 5.87,
        "formula": "C26H25N4O4",
        "id": "cpd23139",
        "inchikey": "LPTYIIOZCJOTKS-FNMALOSOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "holyrine B",
        "notes": [
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            "EQU"
        ],
        "pka": "1:11:13.74;1:28:16.75;1:29:14.83;1:31:13.14;1:33:11.25",
        "pkb": "1:27:9.43;1:31:-3.79;1:32:-1.49;1:33:-4.43;1:34:-4.82",
        "smiles": "CC1(O)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H]([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxystaurosporine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxystaurosporine; UCN-01",
            "MetaCyc: CPD-11911"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H27N4O4",
        "id": "cpd23140",
        "inchikey": "PBCZSGKMGDDXIJ-HQCWYSJUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "7-hydroxystaurosporine",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.16;1:34:12.68",
        "pkb": "1:29:9.55;1:33:-2.63;1:34:-3.75;1:35:-6.26;1:36:-4.95",
        "smiles": "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-olivose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-olivose",
            "MetaCyc: CPD-11912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd23141",
        "inchikey": "FDWRIIDFYSUTDP-YTCQNVEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-olivose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:12.31;1:9:13.25",
        "pkb": "1:7:-3.25;1:8:-3.95;1:9:-3.58;1:10:-4.35",
        "smiles": "C[C@@H]1OC(O)C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-olivose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-olivose",
            "MetaCyc: CPD-11913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd23142",
        "inchikey": "FDWRIIDFYSUTDP-DUVQVXGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "D-olivose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:12.31;1:9:13.25",
        "pkb": "1:7:-3.25;1:8:-3.95;1:9:-3.58;1:10:-4.35",
        "smiles": "C[C@H]1OC(O)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-digitoxose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-digitoxose",
            "MetaCyc: CPD-11914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd23143",
        "inchikey": "FDWRIIDFYSUTDP-DDVDLICKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "L-digitoxose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:12.31;1:9:13.25",
        "pkb": "1:7:-3.25;1:8:-3.95;1:9:-3.58;1:10:-4.35",
        "smiles": "C[C@@H]1OC(O)C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AIP",
        "abstract_compound": null,
        "aliases": [
            "Name: AIP; archaetidylinositol 3-phosphate; archaetidylinositol phosphate; unsaturated archaetidylinositol 3-phosphate; unsaturated archaetidylinositol phosphate",
            "MetaCyc: CPD-11917"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -448.86,
        "deltagerr": 4.44,
        "formula": "C49H81O14P2",
        "id": "cpd23144",
        "inchikey": "MVYILDHASNXKNO-IAPFVRBOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 958.0,
        "name": "AIP",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:50:14.89;1:51:13.75;1:52:13.10;1:53:12.46;1:54:1.08;1:56:1.92;1:57:6.19",
        "pkb": "1:50:-3.65;1:51:-3.67;1:52:-3.67;1:53:-3.69;1:59:-4.17",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AI",
        "abstract_compound": null,
        "aliases": [
            "Name: AI; archaetidylinositol; unsaturated archaetidylinositol",
            "MetaCyc: CPD-11918"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -236.36,
        "deltagerr": 4.45,
        "formula": "C49H82O11P",
        "id": "cpd23145",
        "inchikey": "NENJIGZIVSXAMB-IAPFVRBOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 878.0,
        "name": "AI",
        "notes": [
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        "pka": "1:50:15.37;1:51:14.56;1:52:12.36;1:53:13.00;1:54:13.72;1:55:1.83",
        "pkb": "1:50:-3.65;1:51:-3.65;1:52:-3.65;1:53:-3.67;1:54:-3.67;1:57:-3.89;1:58:-4.53",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "archaetidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: archaetidylethanolamine; unsaturated archaetidylethanolamine",
            "MetaCyc: CPD-11919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.91,
        "deltagerr": 4.28,
        "formula": "C45H78NO6P",
        "id": "cpd23146",
        "inchikey": "DSANZEHUTZKIEB-JOSSBAKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 759.0,
        "name": "archaetidylethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.87",
        "pkb": "1:46:10.00;1:49:-3.89;1:50:-4.53",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])OCC[NH3+])OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "archaetidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: DGGGP-Gro; archaetidylglycerol; bisgeranylgeranylglyceryl phosphoglycerol; unsaturated archaetidylglycerol",
            "MetaCyc: CPD-11920"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.58,
        "deltagerr": 4.29,
        "formula": "C46H78O8P",
        "id": "cpd23147",
        "inchikey": "ZSMWFDRAGKCJFJ-FJPWGQKQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 790.0,
        "name": "archaetidylglycerol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:15.57;1:48:13.64;1:49:1.89",
        "pkb": "1:47:-2.97;1:48:-3.39;1:51:-3.89;1:52:-4.53",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])OC[C@H](O)CO)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (3,6)-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (3,6)-bisphosphate; D-myo-inositol (3,6)-bisphosphate; I(3,6)P2; Ins(3,6)P2; inositol (3,6)-bisphosphate",
            "MetaCyc: CPD-11930"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd23148",
        "inchikey": "PELZSPZCXGTUMR-ADOSBGCESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "1D-myo-inositol (3,6)-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.47;1:8:13.09;1:9:13.99;1:10:14.61;1:12:0.86;1:13:1.46;1:14:5.89;1:16:6.50",
        "pkb": "1:7:-3.67;1:8:-3.67;1:9:-3.67;1:10:-3.67",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-PP-InsP5",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol 3-diphosphate 1,2,4,5,6-pentakisphosphate; 3-PP-InsP5; 3-diphospho-1D-myo-inositol (1,2,4,5,6)pentakisphosphate; 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate; 3-diphospho-1D-myo-inositol pentakisphosphate",
            "AraCyc: CPD-11937",
            "CornCyc: CPD-11937",
            "MetaCyc: CPD-11937",
            "PlantCyc: CPD-11937",
            "PoplarCyc: CPD-11937"
        ],
        "charge": -12,
        "comprised_of": null,
        "deltag": -1702.96,
        "deltagerr": 1.61,
        "formula": "C6H7O27P7",
        "id": "cpd23149",
        "inchikey": "UPHPWXPNZIOZJL-PTQMNWPWSA-B",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "3-PP-InsP5",
        "notes": [
            "GC"
        ],
        "pka": "1:10:1.38;1:11:5.64;1:13:0.58;1:15:6.44;1:16:0.14;1:17:6.00;1:20:0.94;1:21:5.21",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate; 1D-myo-Inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate; 1D-myo-inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate",
            "AraCyc: CPD-11938",
            "CornCyc: CPD-11938",
            "KEGG: C20690",
            "MetaCyc: CPD-11938",
            "PlantCyc: CPD-11938"
        ],
        "charge": -13,
        "comprised_of": null,
        "deltag": -1817.93,
        "deltagerr": 2.99,
        "formula": "C6H7O30P8",
        "id": "cpd23150",
        "inchikey": "HHQOOERQSFJGEP-SLWYWOEDSA-A",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:0.94;1:5:5.21;1:8:0.14;1:9:6.01;1:26:1.38;1:27:5.64;1:34:0.58;1:35:6.44",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])OP(=O)([O-])O)[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate; 3,5-bisdiphosphoinositol-1D-myo-inositol 2,3,4,6-tetrakisphosphate",
            "AraCyc: CPD-11939",
            "CornCyc: CPD-11939",
            "MetaCyc: CPD-11939",
            "PlantCyc: CPD-11939",
            "PoplarCyc: CPD-11939"
        ],
        "charge": -13,
        "comprised_of": null,
        "deltag": -1817.93,
        "deltagerr": 2.99,
        "formula": "C6H7O30P8",
        "id": "cpd23151",
        "inchikey": "HHQOOERQSFJGEP-ZSIQDKGESA-A",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "3,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:0.58;1:8:6.44;1:10:0.94;1:12:5.21;1:13:1.38;1:14:5.64;1:17:0.14;1:18:6.01",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroxyphenyl-5-methyloxazoline-VibF",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-11949; dihydroxyphenyl-5-methyloxazoline-VibF",
            "MaizeCyc: CPD-11949",
            "MetaCyc: CPD-11949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N4O12PR2S",
        "id": "cpd23152",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "dihydroxyphenyl-5-methyloxazoline-VibF",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.72;1:28:15.17;1:31:9.14;1:33:13.44;1:34:12.60;1:37:1.88",
        "pkb": "1:26:7.41;1:29:0.16;1:31:-6.32;1:33:-4.53;1:34:-3.81",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1N=C(c2cccc(O)c2O)OC1C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHB-NSPD",
        "abstract_compound": null,
        "aliases": [
            "Name: DHB-NSPD; N1-(2, 3-dihydroxybenzoyl)norspermidine; NS-DHB; norspermidine-2,3-dihydroxybenzoate",
            "MaizeCyc: CPD-11950",
            "MetaCyc: CPD-11950"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 124.48,
        "deltagerr": 1.75,
        "formula": "C13H23N3O3",
        "id": "cpd23153",
        "inchikey": "OJLWBCJWELTRCV-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "DHB-NSPD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.22;1:17:11.93;1:18:8.51",
        "pkb": "1:14:7.88;1:15:10.31;1:17:-6.33;1:18:-6.56;1:19:-1.39",
        "smiles": "[NH3+]CCC[NH2+]CCCNC(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydroxybenzoate-VibB",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxybenzoate-VibB; 23-dihydroxybenzoyl-DhbB; 23-dihydroxybenzoyl-acp; 23DHB-EntB; CPD-11951; a 2,3-dihydroxybenzoyl-[aryl-carrier protein]",
            "MaizeCyc: CPD-11951",
            "MetaCyc: 23-dihydroxybenzoyl-DhbB; 23-dihydroxybenzoyl-acp; 23DHB-EntB; CPD-11951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30N3O11PR2S",
        "id": "cpd23154",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2,3-dihydroxybenzoate-VibB",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.79;1:24:15.23;1:26:9.45;1:28:13.22;1:29:12.54;1:32:1.87",
        "pkb": "1:22:7.41;1:26:-5.83;1:27:-2.01;1:28:-4.56;1:29:-3.81",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DHP-mOx-NS-DHB",
        "abstract_compound": null,
        "aliases": [
            "Name: DHP-mOx-NS-DHB; dihydroxyphenyl-5-methyloxazoline-norspermidine-2,3-dihydroxybenzoate",
            "MaizeCyc: CPD-11952",
            "MetaCyc: CPD-11952"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 120.11,
        "deltagerr": 2.49,
        "formula": "C24H31N4O7",
        "id": "cpd23155",
        "inchikey": "FNJFOXJURHYRMA-QMRFKDRMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "DHP-mOx-NS-DHB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:13.08;1:26:16.22;1:29:11.71;1:30:12.29;1:31:8.18;1:32:8.89",
        "pkb": "1:25:10.22;1:28:0.75;1:29:-6.35;1:30:-6.33;1:31:-6.33;1:32:-6.56",
        "smiles": "C[C@H]1OC(c2ccc(O)c(O)c2)=NC1C(=O)NCCC[NH2+]CCCNC(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-amino-5-hydroxyaminopentane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-amino-5-hydroxyaminopentane; N-hydroxycadaverine; N-hydroxypentane-1,5-diamine",
            "AraCyc: CPD-11953",
            "CornCyc: CPD-11953",
            "MetaCyc: CPD-11953"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -29.15,
        "deltagerr": 0.72,
        "formula": "C5H15N2O",
        "id": "cpd23156",
        "inchikey": "LXKZVBUBAAGCLE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "1-amino-5-hydroxyaminopentane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:16.11",
        "pkb": "1:6:10.21;1:7:5.06;1:8:-2.31",
        "smiles": "[NH3+]CCCCCNO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(5-aminopentyl)hydroxycarbamoyl] propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(5-aminopentyl)hydroxycarbamoyl] propanoate; N-hydroxy-N-succinylcadaverine",
            "MetaCyc: CPD-11955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.81,
        "deltagerr": 1.38,
        "formula": "C9H18N2O4",
        "id": "cpd23157",
        "inchikey": "VUXMGAKZQBQIAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "3-[(5-aminopentyl)hydroxycarbamoyl] propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:3.98;1:15:8.39",
        "pkb": "1:10:10.21;1:12:-7.38;1:15:-5.69",
        "smiles": "[NH3+]CCCCCN(O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deferrioxamine G",
        "abstract_compound": null,
        "aliases": [
            "Name: deferrioxamine G; desferrioxamine G1",
            "MetaCyc: CPD-11956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -299.13,
        "deltagerr": 4.49,
        "formula": "C27H50N6O10",
        "id": "cpd23158",
        "inchikey": "MIVGUYBAQIHKPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "deferrioxamine G",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:16.13;1:30:15.53;1:39:3.98;1:41:8.38;1:42:7.91;1:43:8.85",
        "pkb": "1:28:10.22;1:34:-1.65;1:41:-5.69;1:42:-5.69;1:43:-5.69",
        "smiles": "[NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deferrioxamine E",
        "abstract_compound": null,
        "aliases": [
            "Name: deferrioxamine E; desferrioxamine E; nocardamin; nocardamine",
            "MetaCyc: CPD-11957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -241.98,
        "deltagerr": 4.81,
        "formula": "C27H48N6O9",
        "id": "cpd23159",
        "inchikey": "NHKCCADZVLTPPO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "deferrioxamine E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:15.36;1:29:15.83;1:30:16.31;1:40:7.91;1:41:8.39;1:42:8.86",
        "pkb": "1:34:-1.35;1:35:-1.95;1:40:-5.69;1:41:-5.69;1:42:-5.69",
        "smiles": "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(5-aminopentyl)-N-hydroxyacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(5-aminopentyl)-N-hydroxyacetamide; N-hydroxy-N-acetylcadaverine",
            "MetaCyc: CPD-11959"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -61.6,
        "deltagerr": 1.31,
        "formula": "C7H17N2O2",
        "id": "cpd23160",
        "inchikey": "ATUUAJPBSMFUFR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N-(5-aminopentyl)-N-hydroxyacetamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:8.41",
        "pkb": "1:8:10.21;1:10:-7.07;1:11:-5.68",
        "smiles": "CC(=O)N(O)CCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13'-OH-alpha-tocopherol",
        "abstract_compound": null,
        "aliases": [
            "Name: 13'-OH-alpha-tocopherol; 13'-hydroxy-alpha-tocopherol",
            "MetaCyc: CPD-11960",
            "PoplarCyc: CPD-11960",
            "SoyCyc: CPD-11960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.84,
        "deltagerr": 2.43,
        "formula": "C29H50O3",
        "id": "cpd23161",
        "inchikey": "URYLCCKXLNXSRS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "13'-OH-alpha-tocopherol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:17.42;1:31:10.80",
        "pkb": "1:30:-1.74;1:31:-5.87;1:32:-4.85",
        "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)CO)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-alpha-CMBHC",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-alpha-CMBHC; 5'-alpha-carboxylmethylbutylhydroxychroman",
            "MetaCyc: CPD-11961"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 132.89,
        "deltagerr": 2.44,
        "formula": "C19H27O4",
        "id": "cpd23162",
        "inchikey": "QWPNLVBAEZJBMI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "5'-alpha-CMBHC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.80;1:21:4.30",
        "pkb": "1:20:-5.87;1:23:-4.85",
        "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)C(=O)[O-])O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-CEHC",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-CEHC; alpha-carboxyethylhydroxychroman",
            "MetaCyc: CPD-11962"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 68.88,
        "deltagerr": 2.33,
        "formula": "C16H21O4",
        "id": "cpd23163",
        "inchikey": "AXODOWFEFKOVSH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "alpha-CEHC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.40;1:19:10.80",
        "pkb": "1:19:-5.87;1:20:-4.85",
        "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(CCC(=O)[O-])O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxyputrescine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxyputrescine",
            "MetaCyc: CPD-11963"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -30.77,
        "deltagerr": 0.67,
        "formula": "C4H13N2O",
        "id": "cpd23164",
        "inchikey": "BKPWWGCYCSOYNQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "N-hydroxyputrescine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.11",
        "pkb": "1:5:10.20;1:6:5.05;1:7:-2.31",
        "smiles": "[NH3+]CCCCNO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxy-N-succinyl-putrescine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxy-N-succinyl-putrescine",
            "MetaCyc: CPD-11964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.43,
        "deltagerr": 1.34,
        "formula": "C8H16N2O4",
        "id": "cpd23165",
        "inchikey": "HJMSTRBGVUJGAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "N-hydroxy-N-succinyl-putrescine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:4.00;1:14:8.38",
        "pkb": "1:9:9.92;1:11:-7.38;1:14:-5.69",
        "smiles": "[NH3+]CCCCN(O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre-putrebactin",
        "abstract_compound": null,
        "aliases": [
            "Name: pre-putrebactin",
            "MetaCyc: CPD-11965"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.71,
        "deltagerr": 2.84,
        "formula": "C16H30N4O7",
        "id": "cpd23166",
        "inchikey": "MMTPETIUERTJQL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "pre-putrebactin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.70;1:25:4.00;1:26:8.08;1:27:8.67",
        "pkb": "1:17:9.93;1:21:-1.65;1:22:-7.54;1:26:-5.69;1:27:-5.69",
        "smiles": "[NH3+]CCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "putrebactin",
        "abstract_compound": null,
        "aliases": [
            "Name: putrebactin",
            "MetaCyc: CPD-11967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.56,
        "deltagerr": 3.14,
        "formula": "C16H28N4O6",
        "id": "cpd23167",
        "inchikey": "ONQBBCUWASUJGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "putrebactin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:15.39;1:18:15.95;1:25:8.08;1:26:8.69",
        "pkb": "1:21:-1.35;1:22:-1.95;1:23:-7.24;1:24:-7.84;1:25:-5.69;1:26:-5.69",
        "smiles": "O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alcaligin",
        "abstract_compound": null,
        "aliases": [
            "Name: alcaligin",
            "MetaCyc: CPD-11968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -240.64,
        "deltagerr": 3.14,
        "formula": "C16H28N4O8",
        "id": "cpd23168",
        "inchikey": "OZZLZFXDNDCIOU-RYUDHWBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "alcaligin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:15.53;1:18:16.05;1:21:14.45;1:22:14.98;1:27:8.06;1:28:8.66",
        "pkb": "1:21:-2.87;1:22:-2.87;1:23:-1.41;1:24:-2.01;1:27:-5.70;1:28:-5.70",
        "smiles": "O=C1CCC(=O)N(O)CC[C@H](O)CNC(=O)CCC(=O)N(O)CC[C@H](O)CN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bisucaberin",
        "abstract_compound": null,
        "aliases": [
            "Name: bisucaberin",
            "AraCyc: CPD-11970",
            "MetaCyc: CPD-11970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.32,
        "deltagerr": 3.21,
        "formula": "C18H32N4O6",
        "id": "cpd23169",
        "inchikey": "GTADQMQBQBOJIO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "bisucaberin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:15.53;1:20:16.13;1:27:8.09;1:28:8.69",
        "pkb": "1:23:-1.35;1:24:-1.95;1:25:-7.24;1:26:-7.84;1:27:-5.69;1:28:-5.69",
        "smiles": "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate",
            "MetaCyc: CPD-11971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.47,
        "deltagerr": 1.34,
        "formula": "C8H16N2O5",
        "id": "cpd23170",
        "inchikey": "URHGTJHSHKLWGZ-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.88;1:13:3.85;1:15:8.32",
        "pkb": "1:9:9.34;1:11:-2.86;1:12:-7.38;1:15:-5.70",
        "smiles": "[NH3+]C[C@@H](O)CCN(O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre-alcaligin",
        "abstract_compound": null,
        "aliases": [
            "Name: pre-alcaligin",
            "MetaCyc: CPD-11972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -297.79,
        "deltagerr": 2.83,
        "formula": "C16H30N4O9",
        "id": "cpd23171",
        "inchikey": "RKINUHOCCHCZHL-RYUDHWBXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "pre-alcaligin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.83;1:21:15.08;1:22:14.51;1:26:3.85;1:28:8.60;1:29:8.04",
        "pkb": "1:17:9.38;1:21:-2.86;1:22:-2.87;1:23:-1.71;1:28:-5.70;1:29:-5.70",
        "smiles": "[NH3+]C[C@@H](O)CCN(O)C(=O)CCC(=O)NC[C@@H](O)CCN(O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre-bisucaberin",
        "abstract_compound": null,
        "aliases": [
            "Name: pre-bisucaberin",
            "AraCyc: CPD-11974",
            "MetaCyc: CPD-11974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.47,
        "deltagerr": 2.91,
        "formula": "C18H34N4O7",
        "id": "cpd23172",
        "inchikey": "BFOMYWUPLOKASM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "pre-bisucaberin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.83;1:27:3.98;1:28:8.08;1:29:8.68",
        "pkb": "1:19:10.22;1:23:-1.65;1:24:-7.54;1:28:-5.69;1:29:-5.69",
        "smiles": "[NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate; 1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol-3-phosphate; GlcNAc-Ins-P",
            "MetaCyc: CPD-11975"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -355.33,
        "deltagerr": 1.88,
        "formula": "C14H24NO14P",
        "id": "cpd23173",
        "inchikey": "CHTTVMDQGBOCME-DNSWDBFXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.01;1:18:12.94;1:20:13.84;1:21:13.34;1:22:14.90;1:23:12.53;1:24:1.16;1:26:6.19",
        "pkb": "1:18:-3.63;1:20:-3.65;1:21:-3.65;1:22:-3.67;1:23:-3.67",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10E)-tetraprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10E)-tetraprenyl diphosphate; 2,6-cis,10-trans-tetraprenyl diphosphate; omega,E,Z,Z-tetraprenyl diphosphate",
            "MetaCyc: CPD-11977"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -29.44,
        "deltagerr": 2.33,
        "formula": "C20H34O7P2",
        "id": "cpd23174",
        "inchikey": "OINNEUNVOZHBOX-MVRGCTHJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "(2Z,6Z,10E)-tetraprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:1.77;1:23:7.42;1:25:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14E)-pentaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14E)-pentaprenyl diphosphate; omega, mono-E, poly-Z-pentaprenyl diphosphate; omega, mono-trans, poly-cis-pentaprenyl diphosphate",
            "MetaCyc: CPD-11978"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 74.89,
        "deltagerr": 2.9,
        "formula": "C25H42O7P2",
        "id": "cpd23175",
        "inchikey": "JMVSBFJBMXQNJW-FZKBJVPYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "(2Z,6Z,10Z,14E)-pentaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:1.77;1:28:7.42;1:30:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14Z,18E)-hexaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18E)-hexaprenyl diphosphate; omega, mono-E, poly-Z-hexaprenyl diphosphate; omega, mono-trans, poly-cis-hexaprenyl diphosphate",
            "MetaCyc: CPD-11979"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 179.23,
        "deltagerr": 3.48,
        "formula": "C30H50O7P2",
        "id": "cpd23176",
        "inchikey": "NGFSMHKFTZROKJ-VOENUQGUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "(2Z,6Z,10Z,14Z,18E)-hexaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:1.77;1:33:7.42;1:35:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14Z,18Z,22E)-heptaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18Z,22E)-heptaprenyl diphosphate; omega, mono-E, poly-Z-heptaprenyl diphosphate; omega, mono-trans, poly-cis-heptaprenyl diphosphate",
            "MetaCyc: CPD-11981"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 283.56,
        "deltagerr": 4.06,
        "formula": "C35H58O7P2",
        "id": "cpd23177",
        "inchikey": "LSJLEXWXRKTZAJ-ZFRXZGPUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "(2Z,6Z,10Z,14Z,18Z,22E)-heptaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:1.77;1:38:7.42;1:40:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14Z,18Z,22Z,26E)-octaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18Z,22Z,26E)-octaprenyl diphosphate; omega, mono-E, poly-Z-octaprenyl diphosphate; omega, mono-trans, poly-cis-octaprenyl diphosphate",
            "MetaCyc: CPD-11982"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 387.9,
        "deltagerr": 4.64,
        "formula": "C40H66O7P2",
        "id": "cpd23178",
        "inchikey": "IKKLDISSULFFQO-RBOJCQFOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 722.0,
        "name": "(2Z,6Z,10Z,14Z,18Z,22Z,26E)-octaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:1.77;1:43:7.42;1:45:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E)-nonaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E)-nonaprenyl diphosphate; omega, mono-E, poly-Z-nonaprenyl diphosphate; omega, mono-trans, poly-cis-nonaprenyl diphosphate",
            "MetaCyc: CPD-11983"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 492.23,
        "deltagerr": 5.22,
        "formula": "C45H74O7P2",
        "id": "cpd23179",
        "inchikey": "IVLBHBFTRNVIAP-ZBQRTYRCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 790.0,
        "name": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E)-nonaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:1.77;1:48:7.42;1:50:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-cis, 6,10,14-trans)-pentaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-cis, 6,10,14-trans)-pentaprenyl diphosphate; (2Z, 6E,10E,14E)-pentaprenyl diphosphate; omega tri-trans,mono-cis-pentaprenyl diphosphate; poly-trans,mono-cis-pentaprenyl diphosphate",
            "MetaCyc: CPD-11988"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 74.89,
        "deltagerr": 2.9,
        "formula": "C25H42O7P2",
        "id": "cpd23180",
        "inchikey": "JMVSBFJBMXQNJW-FBKZNXDGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.0,
        "name": "(2-cis, 6,10,14-trans)-pentaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:1.77;1:27:7.42;1:29:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans,6-cis-farnesyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6Z)-farnesyl diphosphate; 2-trans,6-cis-farnesyl diphosphate; 2E, 6Z farnesyl pyrophosphate; omega,Z,E farensyl diphosphate",
            "MetaCyc: CPD-11990"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -133.77,
        "deltagerr": 1.77,
        "formula": "C15H26O7P2",
        "id": "cpd23181",
        "inchikey": "VWFJDQUYCIWHTN-GNESMGCMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "2-trans,6-cis-farnesyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:1.77;1:18:7.42;1:20:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C\\CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pt2+",
        "abstract_compound": null,
        "aliases": [
            "Name: Pt2+",
            "MetaCyc: CPD-11991"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Pt",
        "id": "cpd23182",
        "inchikey": "HRGDZIGMBDGFTC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "Pt2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Pt+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-pentapeptide-diphospho-decaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-pentapeptide-diphospho-decaprenol; decaprenyl-diphospho-N-acetylmuramoyl-pentapeptide",
            "AraCyc: CPD-11997",
            "MetaCyc: CPD-11997",
            "PoplarCyc: CPD-11997",
            "SoyCyc: CPD-11997"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -706.69,
        "deltagerr": 6.93,
        "formula": "C82H131N7O23P2",
        "id": "cpd23183",
        "inchikey": "VUFAGTBSJIOYBG-YBOSCUEQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1647.0,
        "name": "N-acetylmuramoyl-pentapeptide-diphospho-decaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:84:12.05;1:89:13.63;1:99:4.03;1:100:1.51;1:102:3.51;1:105:2.99;1:107:2.10",
        "pkb": "1:83:9.53",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc-pentapeptide-diphospho-decaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc-pentapeptide-diphospho-decaprenol; N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-decaprenol; decapreny-diphospho-GlcNAc-(1->4)-MurNAc-pentapeptide; decaprenyl-pyrophosphoryl-(N-acetylglucosamine)-N-acetylmuramyl-(pentapeptide)",
            "AraCyc: CPD-11998",
            "MetaCyc: CPD-11998",
            "PoplarCyc: CPD-11998",
            "SoyCyc: CPD-11998"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -859.52,
        "deltagerr": 7.8,
        "formula": "C90H144N8O28P2",
        "id": "cpd23184",
        "inchikey": "AQVONDPMIZLLED-SCGPKVQTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1850.0,
        "name": "GlcNAc-(1->4)-MurNAc-pentapeptide-diphospho-decaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:92:11.95;1:98:13.59;1:111:4.03;1:112:1.51;1:114:3.51;1:117:2.99;1:119:2.10",
        "pkb": "1:91:9.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a peptidoglycan with L,D cross-links  (mycobacteria)",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan with L,D cross-links  (mycobacteria); a peptidoglycan with L,D cross-links (mycobacteria)",
            "MetaCyc: CPD-11999"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -2763.64,
        "deltagerr": 21.77,
        "formula": "C198H310N28O87P2",
        "id": "cpd23185",
        "inchikey": "MADWMEYPWAXTAN-MEPPFVSPSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4542.0,
        "name": "a peptidoglycan with L,D cross-links  (mycobacteria)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:267:3.55;1:278:3.81;1:281:2.85;1:283:3.10;1:285:3.32;1:287:4.18;1:290:2.50;1:292:1.67",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)N[C@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]4[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]6O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]5O)[C@@H]4NC(C)=O)C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a peptidoglycan with D,D cross-links  (mycobacteria)",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan with D,D cross-links  (mycobacteria); a peptidoglycan with D,D cross-links (mycobacteria)",
            "MetaCyc: CPD-12000"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -2763.64,
        "deltagerr": 21.77,
        "formula": "C198H310N28O87P2",
        "id": "cpd23186",
        "inchikey": "CMSRIHXPFPLAAP-MEPPFVSPSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4542.0,
        "name": "a peptidoglycan with D,D cross-links  (mycobacteria)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:267:3.80;1:279:4.06;1:281:3.07;1:283:3.33;1:285:3.57;1:287:4.44;1:290:2.70;1:292:1.70",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]4[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]4NC(C)=O)C(=O)[O-])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R,S)-2,3-butanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R,S)-2,3-butanediol; (R,S)-2,3-butylene glycol; (R,S)-butane-2,3-diol; meso-2,3-Butanediol; meso-2,3-butanediol; meso-2,3-butylene glycol; meso-butanediol",
            "KEGG: C20657",
            "MaizeCyc: CPD-12004",
            "MetaCyc: CPD-12004",
            "PoplarCyc: CPD-12004",
            "SoyCyc: CPD-12004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.8,
        "deltagerr": 0.33,
        "formula": "C4H10O2",
        "id": "cpd23187",
        "inchikey": "OWBTYPJTUOEWEK-ZXZARUISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "(R,S)-2,3-butanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.22;1:6:15.68",
        "pkb": "1:4:-3.01;1:6:-3.01",
        "smiles": "C[C@H](O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethyl diselenide",
        "abstract_compound": null,
        "aliases": [
            "Name: dimethyl diselenide; dimethyldiselenide; methyl diselenide",
            "MetaCyc: CPD-12006",
            "PlantCyc: CPD-12006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6Se2",
        "id": "cpd23188",
        "inchikey": "VLXBWPOEOIIREY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "dimethyl diselenide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[Se][Se]C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-butanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-butanediol; butane-1,2-diol",
            "EcoCyc: CPD-12010",
            "MetaCyc: CPD-12010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.74,
        "deltagerr": 0.26,
        "formula": "C4H10O2",
        "id": "cpd23189",
        "inchikey": "BMRWNKZVCUKKSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "1,2-butanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.80;1:6:14.27",
        "pkb": "1:5:-2.94;1:6:-3.02",
        "smiles": "CCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dehydroadipyl-CoA semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dehydroadipyl-CoA semialdehyde; cis-3,4-dehydroadipyl-CoA semialdehyde",
            "MetaCyc: CPD-12012"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -406.37,
        "deltagerr": 2.12,
        "formula": "C27H38N7O18P3S",
        "id": "cpd23190",
        "inchikey": "HTYJHFRYROLBDM-YINSCCIPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 879.0,
        "name": "3,4-dehydroadipyl-CoA semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:12.61;1:41:0.92;1:43:5.94;1:44:0.83;1:46:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:38:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxymelatonin sulfate ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxymelatonin sulfate ester; 6-hydroxymelatoninsulfate; 6-sulfatoxymelatonin; 6-sulphatoxymelatonin; acetamide, N-(2-(5-methoxy-6-(sulfooxy)-1H-indol-3-yl)ethyl)-",
            "MetaCyc: CPD-12015"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -153.77,
        "deltagerr": 1.93,
        "formula": "C13H15N2O6S",
        "id": "cpd23191",
        "inchikey": "QQEILXDLZRLTME-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "6-hydroxymelatonin sulfate ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.02;1:15:16.24;1:19:-2.04",
        "pkb": "1:16:-1.39;1:20:-4.92",
        "smiles": "COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-5-hydroxytryptamine glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-5-hydroxytryptamine glucuronide; N-acetyl-serotonin glucuronide",
            "MetaCyc: CPD-12016"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -216.14,
        "deltagerr": 2.27,
        "formula": "C18H21N2O8",
        "id": "cpd23192",
        "inchikey": "DRKQFNYKSNWOTC-RNGZQALNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "N-acetyl-5-hydroxytryptamine glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.84;1:19:15.55;1:20:16.49;1:22:14.69;1:23:13.27;1:24:12.22;1:26:3.32",
        "pkb": "1:21:-1.57;1:22:-3.69;1:23:-3.73;1:24:-3.95",
        "smiles": "CC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-5-hydroxytryptamine sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-5-hydroxytryptamine sulfate; N-acetyl-serotonin sulfate",
            "MetaCyc: CPD-12017"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -128.94,
        "deltagerr": 1.82,
        "formula": "C12H13N2O5S",
        "id": "cpd23193",
        "inchikey": "UCAJZNVFRVLULS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "N-acetyl-5-hydroxytryptamine sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:15.13;1:14:16.27;1:18:-1.95",
        "pkb": "1:15:-1.33",
        "smiles": "CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)[O-])cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxyindoleacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxyindoleacetaldehyde",
            "MetaCyc: CPD-12019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.89,
        "deltagerr": 1.3,
        "formula": "C11H11NO2",
        "id": "cpd23194",
        "inchikey": "XVHHCGDXCDKKLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "5-methoxyindoleacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.69;1:12:17.21",
        "pkb": "1:13:-7.05;1:14:-4.83",
        "smiles": "COc1ccc2[nH]cc(CC=O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-indole-3-ethanol, 5-methoxy-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-indole-3-ethanol, 5-methoxy-; 5-methoxy-1H-indole-3-ethanol; 5-methoxyindole-3-ethanol; 5-methoxytryptophol; indole-3-ethanol, 5-methoxy-; methoxytryptophol",
            "MetaCyc: CPD-12021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.26,
        "deltagerr": 1.32,
        "formula": "C11H13NO2",
        "id": "cpd23195",
        "inchikey": "QLWKTGDEPLRFAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "1H-indole-3-ethanol, 5-methoxy-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:17.66;1:13:15.83",
        "pkb": "1:13:-2.43;1:14:-4.83",
        "smiles": "COc1ccc2[nH]cc(CCO)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMK",
        "abstract_compound": null,
        "aliases": [
            "Name: AMK; N(gamma)-acetyl-5-methoxykynurenamine; N-[3-(2-amino-5-methoxyphenyl]-3-oxopropyl]acetamide; N-acetyl-5-methoxykynuramine; N-acetyl-5-methoxykynurenamine; acetamide, N-(3-(2-amino-5-methoxyphenyl)-3-oxopropyl)-",
            "MetaCyc: CPD-12023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.53,
        "deltagerr": 1.23,
        "formula": "C12H16N2O3",
        "id": "cpd23196",
        "inchikey": "RJQIZOKNUKRKTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "AMK",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.10;1:14:15.36",
        "pkb": "1:13:3.19;1:15:-1.55;1:16:-9.63;1:17:-6.48",
        "smiles": "COc1ccc(N)c(C(=O)CCNC(C)=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala)-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala)-diphosphoundecaprenol; N-acetyl-muramoyl-(tetrapeptide)-N-acetylglucosamine-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-diphosphoundecaprenyl-N-acetylglucosamine; undecaprenyl-pyrophosphoryl-MurNAc-(tetrapeptide)-N-acetylglucosamine",
            "MetaCyc: CPD-12027"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 700.32,
        "deltagerr": 8.11,
        "formula": "C91H148N7O25P2",
        "id": "cpd23197",
        "inchikey": "DUBDBTMGOKVITM-VAWDPZMASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1803.0,
        "name": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala)-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:93:11.66;1:95:12.13;1:97:12.60;1:104:4.00;1:112:3.48;1:113:2.95;1:116:1.72",
        "pkb": "1:92:10.19",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rha-GlcNAc-P-P-C50",
        "abstract_compound": null,
        "aliases": [
            "Name: Rha-GlcNAc-P-P-C50; alpha-L-Rhap-(1->3)-alpha-D-GlcNAc-P-P-C50; alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol; decaprenyl N-acetyl-glucosaminyl-N-rhamnosyl pyrophosphate; glycolipid 2; rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate",
            "MetaCyc: CPD-12028"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -459.75,
        "deltagerr": 5.96,
        "formula": "C64H105NO16P2",
        "id": "cpd23198",
        "inchikey": "SFGRICRNLZRGAQ-OTUBPWMLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1207.0,
        "name": "Rha-GlcNAc-P-P-C50",
        "notes": [
            "GC"
        ],
        "pka": "1:65:11.95;1:66:14.99;1:68:13.58;1:69:14.41;1:70:13.08;1:71:12.48;1:73:3.17;1:75:1.73",
        "pkb": "1:66:-2.98;1:68:-3.61;1:69:-3.53;1:70:-3.68;1:71:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galf-Rha-GlcNAc-P-P-C50",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galf-Rha-GlcNAc-P-P-C50; beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol; galactofuranosyl-rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate",
            "MetaCyc: CPD-12029"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 488.89,
        "deltagerr": 6.51,
        "formula": "C70H115NO21P2",
        "id": "cpd23199",
        "inchikey": "LXJSWZCCFDUYCN-XAKHYNCYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1369.0,
        "name": "beta-D-Galf-Rha-GlcNAc-P-P-C50",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:71:11.78;1:76:13.25;1:77:13.75;1:78:14.26;1:79:12.24;1:80:12.66;1:82:3.17;1:84:1.73",
        "pkb": "1:76:-3.53;1:77:-3.68;1:78:-3.69;1:79:-3.95;1:80:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50; beta-D-Galf-(1->5)-beta-D-Galf-rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate; beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol",
            "MetaCyc: CPD-12030"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -776.23,
        "deltagerr": 7.71,
        "formula": "C76H125NO26P2",
        "id": "cpd23200",
        "inchikey": "YPYAOKJCRBKNPX-XNPASOIOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1531.0,
        "name": "beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50",
        "notes": [
            "GC"
        ],
        "pka": "1:77:11.69;1:85:14.21;1:86:13.64;1:87:12.12;1:88:12.46;1:89:12.86;1:91:3.17;1:93:1.73",
        "pkb": "1:85:-3.69;1:86:-3.69;1:87:-3.95;1:88:-3.95;1:89:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC([C@@H](CO)O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galf-(1->6)-beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galf-(1->6)-beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50; beta-D-Galf-(1->6)-beta-D-Galf-(1->5)-beta-D-Galf-rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate",
            "MetaCyc: CPD-12031"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 364.25,
        "deltagerr": 6.94,
        "formula": "C82H135NO31P2",
        "id": "cpd23201",
        "inchikey": "LPTDBNUBCLDANU-QVJGQXIASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1693.0,
        "name": "beta-D-Galf-(1->6)-beta-D-Galf-(1->5)-beta-D-Galf-Rha-GlcNAc-P-P-C50",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:83:11.63;1:94:13.00;1:95:13.94;1:96:12.33;1:97:12.03;1:98:12.62;1:100:3.17;1:102:1.73",
        "pkb": "1:94:-3.69;1:95:-3.95;1:96:-3.95;1:97:-3.95;1:98:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC([C@@H](CO)O[C@@H]4OC([C@H](O)CO[C@@H]5OC([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenoxy radical VI",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[hydroperoxy(4-hydroxyphenyl)methyl]-6-hydroxy-1-benzofuran-3-one; 4',6-dihydroxy-2-(alpha-hydroperoxy-benzyl)coumaranone; phenoxy radical VI",
            "MetaCyc: CPD-12032",
            "PlantCyc: CPD-12032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.13,
        "deltagerr": 2.16,
        "formula": "C15H12O6",
        "id": "cpd23202",
        "inchikey": "WNOROHFPPLKOAH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0,
        "name": "phenoxy radical VI",
        "notes": [
            "GC"
        ],
        "pka": "1:15:8.99;1:16:9.66;1:17:7.45;1:19:11.77",
        "pkb": "1:16:-5.96;1:17:-6.69;1:18:-8.35;1:19:-4.24;1:20:-4.74;1:21:-5.37",
        "smiles": "O=C1c2ccc(O)cc2OC1C(OO)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenoxy radical VIII",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',6-dihydroxy-2-(alpha-hydroxy-benzyl)coumaranone; 6-hydroxy-2-[hydroxy-(4-hydroxyphenyl)methyl]-1-benzofuran-3-one; phenoxy radical VIII",
            "MetaCyc: CPD-12033",
            "PlantCyc: CPD-12033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.93,
        "deltagerr": 2.12,
        "formula": "C15H12O5",
        "id": "cpd23203",
        "inchikey": "KOUAZSKCURTENM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "phenoxy radical VIII",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.12;1:16:9.74;1:17:7.55;1:18:13.16",
        "pkb": "1:16:-5.96;1:17:-6.69;1:18:-3.55;1:19:-8.34;1:20:-4.97",
        "smiles": "O=C1c2ccc(O)cc2OC1C(O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenoxy radical VII",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-2-(6-oxo-1-oxaspiro[2.5]octa-4,7-dien-2-yl)-1-benzofuran-3-one; phenoxy radical VII",
            "MetaCyc: CPD-12036",
            "PlantCyc: CPD-12036"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.24,
        "deltagerr": 4.37,
        "formula": "C15H9O5",
        "id": "cpd23204",
        "inchikey": "QZUPNODGRHQVQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "phenoxy radical VII",
        "notes": [
            "GC"
        ],
        "pka": "1:13:6.80;1:17:8.85",
        "pkb": "1:16:-7.40;1:17:-6.69;1:18:-8.43;1:19:-5.09;1:20:-4.22",
        "smiles": "O=C1C=CC2(C=C1)OC2[c-]1oc2cc(O)ccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "QVE",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-2-(4-hydroxy-phenoxymethylene)-benzofuran-3-one; QVE; quinol vinyl ether",
            "MetaCyc: CPD-12038",
            "PlantCyc: CPD-12038"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.68,
        "deltagerr": 2.55,
        "formula": "C15H10O5",
        "id": "cpd23205",
        "inchikey": "FWGBWKVDBZNNET-ZSOIEALJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "QVE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.71;1:17:7.61",
        "pkb": "1:16:-5.90;1:17:-6.70;1:18:-9.35;1:19:-5.11;1:20:-6.33",
        "smiles": "O=C1/C(=C/Oc2ccc(O)cc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DPR",
        "abstract_compound": null,
        "aliases": [
            "Name: DPR; decaprenyl-phosphoryl-beta-D-ribose; decaprenylphosphoryl-beta-D-riboofuranose; trans,octacis-Decaprenylphospho-beta-D-ribofuranose; trans,octacis-decaprenylphospho-beta-D-ribofuranose",
            "KEGG: C20368",
            "MetaCyc: CPD-12040"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.49,
        "deltagerr": 5.27,
        "formula": "C55H90O8P",
        "id": "cpd23206",
        "inchikey": "YRIPSPRNAZBQAG-VSQGLHABSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "DPR",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.28;1:8:13.83;1:9:14.77;1:28:1.58",
        "pkb": "1:2:-4.40;1:6:-3.96;1:8:-3.68;1:9:-2.98",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DPX",
        "abstract_compound": null,
        "aliases": [
            "Name: DPX; decaprenyl-phosphoryl-2-keto-beta-D-erythro-pentofuranose; decaprenylphosphoryl-D-2'-keto-erythro-pentofuranose; trans,octacis-Decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose",
            "KEGG: C20369",
            "MetaCyc: CPD-12041"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.93,
        "deltagerr": 5.24,
        "formula": "C55H88O8P",
        "id": "cpd23207",
        "inchikey": "UXICLCQXEMXOGQ-JOAXIEPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "DPX",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.83;1:8:12.19;1:9:14.67;1:28:1.53",
        "pkb": "1:2:-4.43;1:6:-9.31;1:8:-4.03;1:9:-2.99",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-arabinofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-arabinofuranose; beta-D-arabinose",
            "MetaCyc: CPD-12043"
        ],
        "charge": 0,
        "comprised_of": null,
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        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "enantio-pyochelin",
        "abstract_compound": null,
        "aliases": [
            "Name: enantio-pyochelin",
            "MetaCyc: CPD-12093"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.63,
        "deltagerr": 2.18,
        "formula": "C14H15N2O3S2",
        "id": "cpd23233",
        "inchikey": "NYBZAGXTZXPYND-CWSCBRNRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "enantio-pyochelin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.35;1:17:10.62;1:19:3.77",
        "pkb": "1:15:3.04;1:16:0.32;1:17:-4.15",
        "smiles": "CN1[C@@H](C(=O)[O-])CS[C@H]1[C@@H]1CSC(c2ccccc2O)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-formyl-N5-hydroxy-L-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-formyl-N5-hydroxy-L-ornithine",
            "AraCyc: CPD-12097",
            "CornCyc: CPD-12097",
            "MetaCyc: CPD-12097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.21,
        "deltagerr": 1.27,
        "formula": "C6H12N2O4",
        "id": "cpd23234",
        "inchikey": "KORLZEIJSHHTDW-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "N5-formyl-N5-hydroxy-L-ornithine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:2.05;1:12:8.43",
        "pkb": "1:7:9.30;1:9:-6.77;1:12:-5.64",
        "smiles": "[NH3+][C@@H](CCCN(O)C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferribactin",
        "abstract_compound": null,
        "aliases": [
            "Name: ferribactin",
            "AraCyc: CPD-12098",
            "CornCyc: CPD-12098",
            "MetaCyc: CPD-12098"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H92N18O21",
        "id": "cpd23235",
        "inchikey": "XXKMKYGWXRCAHF-DTIVLPDMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1350.0,
        "name": "ferribactin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:81:9.77;1:92:1.85;1:94:8.71;1:95:8.24",
        "pkb": "1:57:9.24;1:59:11.88;1:60:7.53;1:62:-1.01;1:81:-5.96;1:94:-5.64;1:95:-5.64",
        "smiles": "CC(O)C1NC(=O)C(CCCN(O)C=O)NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)[C@H]2CC[NH+]=C(C(Cc3ccc(O)cc3)NC(=O)CCC([NH3+])C(=O)[O-])N2)CCCCNC(=O)C(C(C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gypenoside XVII",
        "abstract_compound": null,
        "aliases": [
            "Name: gypenoside XVII",
            "MetaCyc: CPD-12099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -550.2,
        "deltagerr": 10.9,
        "formula": "C48H82O18",
        "id": "cpd23236",
        "inchikey": "ZRBFCAALKKNCJG-FTJGDTGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.0,
        "name": "gypenoside XVII",
        "notes": [
            "GC"
        ],
        "pka": "1:53:13.42;1:54:13.01;1:55:13.94;1:56:15.07;1:57:14.54;1:58:11.76;1:59:12.58;1:60:12.20",
        "pkb": "1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.68;1:58:-3.95;1:59:-3.95;1:60:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside F2",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside; ginsenoside F2",
            "MetaCyc: CPD-12100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -391.72,
        "deltagerr": 10.27,
        "formula": "C42H72O13",
        "id": "cpd23237",
        "inchikey": "SWIROVJVGRGSPO-QIRRTGJGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.0,
        "name": "ginsenoside F2",
        "notes": [
            "GC"
        ],
        "pka": "1:43:15.33;1:44:14.90;1:46:12.98;1:47:13.45;1:48:14.16;1:49:14.55;1:50:12.43;1:51:11.91",
        "pkb": "1:43:-2.98;1:44:-2.98;1:46:-3.65;1:47:-3.65;1:48:-3.68;1:49:-3.68;1:50:-3.95;1:51:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-acetyl-N5-hydroxy-L-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-acetyl-N5-hydroxy-L-ornithine",
            "MetaCyc: CPD-12101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.86,
        "deltagerr": 1.27,
        "formula": "C7H14N2O4",
        "id": "cpd23238",
        "inchikey": "LUZHSHCYVQASCO-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "N5-acetyl-N5-hydroxy-L-ornithine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:2.15;1:13:8.35",
        "pkb": "1:8:9.29;1:10:-7.07;1:13:-5.68",
        "smiles": "CC(=O)N(O)CCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20(S)-ginsenoside Rg3",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S)-ginsenoside Rg3; 20(S)-ginsenoside Rg3; 20(S)-propanaxidiol; Ginsenoside Rg3; ginsenoside Rg3",
            "KEGG: C20778",
            "MetaCyc: CPD-12102",
            "PlantCyc: CPD-12102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -391.72,
        "deltagerr": 10.27,
        "formula": "C42H72O13",
        "id": "cpd23239",
        "inchikey": "RWXIFXNRCLMQCD-JBVRGBGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.0,
        "name": "20(S)-ginsenoside Rg3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:12.70;1:36:13.89;1:39:14.30;1:40:13.25;1:41:12.09;1:42:14.63;1:43:15.36;1:55:14.95",
        "pkb": "1:35:-3.69;1:36:-3.65;1:39:-3.68;1:40:-3.65;1:41:-3.95;1:42:-2.98;1:43:-2.98;1:55:-2.90",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside Rh2",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S)-ginsenoside Rh2; (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl beta-D-glucopyranoside; ginsenoside Rh2",
            "MetaCyc: CPD-12104",
            "PlantCyc: CPD-12104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.24,
        "deltagerr": 9.85,
        "formula": "C36H62O8",
        "id": "cpd23240",
        "inchikey": "CKUVNOCSBYYHIS-IRFFNABBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0,
        "name": "ginsenoside Rh2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:14.60;1:38:15.39;1:39:13.18;1:40:14.19;1:41:12.21;1:42:14.96",
        "pkb": "1:37:-2.98;1:38:-2.84;1:39:-3.65;1:40:-3.68;1:41:-3.95;1:42:-2.90;1:43:-4.94;1:44:-4.08",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-12106",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12106",
            "MetaCyc: CPD-12106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23241",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12106",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-12107",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12107",
            "MetaCyc: CPD-12107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23242",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12107",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-12109",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12109",
            "MetaCyc: CPD-12109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23243",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12109",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-coumarinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumarinol; 4-hydroxycoumarin; benzotetronic acid",
            "MetaCyc: CPD-12111",
            "PlantCyc: CPD-12111"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.18,
        "deltagerr": 2.0,
        "formula": "C9H5O3",
        "id": "cpd23244",
        "inchikey": "OWBBAPRUYLEWRR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "4-coumarinol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:5.48",
        "pkb": "1:10:-8.10;1:11:-6.96;1:12:-5.51",
        "smiles": "O=c1cc([O-])oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxybenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxybenzoyl-CoA; 2-hydroxybenzoyl-CoA; 2-hydroxybenzoyl-coenzyme A; Salicoyl-CoA; salicoyl-CoA; salicoyl-coenzyme A; salicyl-CoA; salicyloyl-CoA",
            "AraCyc: CPD-12112",
            "KEGG: C20394",
            "MetaCyc: CPD-12112",
            "PlantCyc: CPD-12112",
            "PoplarCyc: CPD-12112"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -437.6,
        "deltagerr": 1.99,
        "formula": "C28H36N7O18P3S",
        "id": "cpd23245",
        "inchikey": "YTKKDFTVSNSVEE-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 887.0,
        "name": "2-hydroxybenzoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:34:0.92;1:35:5.94;1:49:0.83;1:57:10.00",
        "pkb": "1:41:-1.06;1:43:4.89;1:45:-7.46;1:57:-4.23",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxomelilotoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxomelilotoyl-CoA",
            "MetaCyc: CPD-12113",
            "PlantCyc: CPD-12113"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -818.39,
        "deltagerr": 3.69,
        "formula": "C30H38N7O19P3S",
        "id": "cpd23246",
        "inchikey": "KPFCZRFJEMLQFE-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.0,
        "name": "3-oxomelilotoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:38:9.10;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:38:-5.20",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-enol-3-oxomelilotoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-enol-3-oxomelilotoyl-CoA",
            "MetaCyc: CPD-12114",
            "PlantCyc: CPD-12114"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -800.73,
        "deltagerr": 3.81,
        "formula": "C30H37N7O19P3S",
        "id": "cpd23247",
        "inchikey": "DVKICQVYPFLMFO-UXIZECEMSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 931.0,
        "name": "cis-enol-3-oxomelilotoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:38:9.94;1:39:5.63;1:45:0.92;1:47:6.19;1:48:0.82;1:50:3.27",
        "pkb": "1:34:4.84;1:35:-3.39;1:38:-5.34;1:39:-6.81",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C(\\[O-])c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMKH2-6",
        "abstract_compound": null,
        "aliases": [
            "Name: DMKH2-6; demethylmenaquinol-6",
            "CornCyc: CPD-12116",
            "MetaCyc: CPD-12116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 653.12,
        "deltagerr": 3.93,
        "formula": "C40H56O2",
        "id": "cpd23248",
        "inchikey": "UFAXPZAZHZPELJ-ROTSUDQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "DMKH2-6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:11.02;1:42:9.16",
        "pkb": "1:41:-6.01;1:42:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMKH2-7",
        "abstract_compound": null,
        "aliases": [
            "Name: DMKH2-7; demethylmenaquinol-7",
            "CornCyc: CPD-12117",
            "MetaCyc: CPD-12117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 757.46,
        "deltagerr": 4.46,
        "formula": "C45H64O2",
        "id": "cpd23249",
        "inchikey": "UFZDIMBXTVRBDS-SSQLMYNASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.0,
        "name": "DMKH2-7",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:11.02;1:47:9.16",
        "pkb": "1:46:-6.01;1:47:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMKH2-9",
        "abstract_compound": null,
        "aliases": [
            "Name: DMKH2-9; demethylmenaquinol-9",
            "CornCyc: CPD-12118",
            "MetaCyc: CPD-12118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 966.13,
        "deltagerr": 5.54,
        "formula": "C55H80O2",
        "id": "cpd23250",
        "inchikey": "WJUVWMHFGHNQJZ-RNFPTGGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.0,
        "name": "DMKH2-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:11.02;1:57:9.16",
        "pkb": "1:56:-6.01;1:57:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMKH2-10",
        "abstract_compound": null,
        "aliases": [
            "Name: DMKH2-10; demethylmenaquinol-10",
            "CornCyc: CPD-12119",
            "MetaCyc: CPD-12119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1070.46,
        "deltagerr": 6.09,
        "formula": "C60H88O2",
        "id": "cpd23251",
        "inchikey": "FNBTZSJWSSLPPL-ALCXCGRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 840.0,
        "name": "DMKH2-10",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:11.02;1:62:9.16",
        "pkb": "1:61:-6.01;1:62:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMKH2-11",
        "abstract_compound": null,
        "aliases": [
            "Name: DMKH2-11; demethylmenaquinol-11",
            "CornCyc: CPD-12120",
            "MetaCyc: CPD-12120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1174.8,
        "deltagerr": 6.65,
        "formula": "C65H96O2",
        "id": "cpd23252",
        "inchikey": "WVRZWRAIHITKPI-SOKMHQJSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "DMKH2-11",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:66:11.02;1:67:9.16",
        "pkb": "1:66:-6.01;1:67:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethylmenaquinol-12",
        "abstract_compound": null,
        "aliases": [
            "Name: demethylmenaquinol-12",
            "CornCyc: CPD-12121",
            "MetaCyc: CPD-12121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1279.13,
        "deltagerr": 7.22,
        "formula": "C70H104O2",
        "id": "cpd23253",
        "inchikey": "NKCMHMXWLADGOV-RVHIBIGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 976.0,
        "name": "demethylmenaquinol-12",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:71:11.02;1:72:9.16",
        "pkb": "1:71:-6.01;1:72:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMKH2-13",
        "abstract_compound": null,
        "aliases": [
            "Name: DMKH2-13; demethylmenaquinol-13",
            "CornCyc: CPD-12122",
            "MetaCyc: CPD-12122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1383.46,
        "deltagerr": 7.78,
        "formula": "C75H112O2",
        "id": "cpd23254",
        "inchikey": "HPJVTYODWHYFMV-ZNWIKROFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1044.0,
        "name": "DMKH2-13",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:76:11.02;1:77:9.16",
        "pkb": "1:76:-6.01;1:77:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MKH2-7",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-7; Menaquinol 7; menaquinol(7); menaquinol-7",
            "BiGG: mql7",
            "CornCyc: CPD-12125",
            "MetaCyc: CPD-12125",
            "iPS189: mql7",
            "iSO783: mql7"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 777.12,
        "deltagerr": 4.59,
        "formula": "C46H66O2",
        "id": "cpd23255",
        "inchikey": "VFGNPJRRTKMYKN-LJWNYQGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "MKH2-7",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:11.30;1:48:9.38",
        "pkb": "1:47:-6.00;1:48:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MKH2-9",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-9; menaquinol-9",
            "CornCyc: CPD-12126",
            "MetaCyc: CPD-12126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 985.79,
        "deltagerr": 5.67,
        "formula": "C56H82O2",
        "id": "cpd23256",
        "inchikey": "KNWZIPKBOGOFFC-UVZVDVBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 786.0,
        "name": "MKH2-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:11.30;1:58:9.38",
        "pkb": "1:57:-6.00;1:58:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MKH2-10",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-10; menaquinol-10",
            "CornCyc: CPD-12127",
            "MetaCyc: CPD-12127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1090.12,
        "deltagerr": 6.22,
        "formula": "C61H90O2",
        "id": "cpd23257",
        "inchikey": "WLKIROMWGYXJMA-UQUNHUMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "MKH2-10",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:62:11.30;1:63:9.38",
        "pkb": "1:62:-6.00;1:63:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MKH2-11",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-11; menaquinol-11",
            "CornCyc: CPD-12128",
            "MetaCyc: CPD-12128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1194.45,
        "deltagerr": 6.78,
        "formula": "C66H98O2",
        "id": "cpd23258",
        "inchikey": "ZXHQKRGMWKZWGN-RYZSZPJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 922.0,
        "name": "MKH2-11",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:67:11.30;1:68:9.38",
        "pkb": "1:67:-6.00;1:68:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MKH2-12",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-12; menaquinol-12",
            "CornCyc: CPD-12129",
            "MetaCyc: CPD-12129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1298.79,
        "deltagerr": 7.34,
        "formula": "C71H106O2",
        "id": "cpd23259",
        "inchikey": "FWFJGQGPMZXTLM-WPPIEQSHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.0,
        "name": "MKH2-12",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:72:11.30;1:73:9.38",
        "pkb": "1:72:-6.00;1:73:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MKH2-13",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-13; menaquinol-13",
            "CornCyc: CPD-12130",
            "MetaCyc: CPD-12130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1403.12,
        "deltagerr": 7.9,
        "formula": "C76H114O2",
        "id": "cpd23260",
        "inchikey": "ZLHYYDGAQJJTJL-HWRCDASFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1058.0,
        "name": "MKH2-13",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:77:11.30;1:78:9.38",
        "pkb": "1:77:-6.00;1:78:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-4-amino-4,5-dihydro-2-thiophenecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-amino-4,5-dihydro-2-thiophenecarboxylate; (S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid; SADTA",
            "EcoCyc: CPD-12132",
            "MetaCyc: CPD-12132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.0,
        "deltagerr": 0.97,
        "formula": "C5H7NO2S",
        "id": "cpd23261",
        "inchikey": "UPSMRUXNZUWKMB-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "(S)-4-amino-4,5-dihydro-2-thiophenecarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.53",
        "pkb": "1:6:9.35",
        "smiles": "[NH3+][C@H]1C=C(C(=O)[O-])SC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide; MTT; methylthiazolyltetrazolium bromide",
            "MetaCyc: CPD-12133"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.63,
        "deltagerr": 3.05,
        "formula": "C18H16N5S",
        "id": "cpd23262",
        "inchikey": "FTZIQBGFCYJWKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "3-(4-5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-6.54;1:20:-3.12",
        "smiles": "Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)sc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-[5-(2-amino-2-carboxylatoethyl)-2-hydroxyphenyl]pentanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-[5-(2-amino-2-carboxylatoethyl)-2-hydroxyphenyl]pentanedioate",
            "MetaCyc: CPD-12135"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.12,
        "deltagerr": 0.89,
        "formula": "C14H17N2O7",
        "id": "cpd23263",
        "inchikey": "UEPMVCTWIQPSTP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "2-amino-4-[5-(2-amino-2-carboxylatoethyl)-2-hydroxyphenyl]pentanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.95;1:19:3.97;1:21:1.45;1:22:2.05",
        "pkb": "1:15:9.44;1:16:9.92;1:17:-6.03",
        "smiles": "[NH3+]C(Cc1ccc(O)c(C(CC([NH3+])C(=O)[O-])C(=O)[O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-[3-(2-amino-2-carboxylatoethyl)-6-oxocyclohexa-1,4-dien-1-yl]pentanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-[3-(2-amino-2-carboxylatoethyl)-6-oxocyclohexa-1,4-dien-1-yl]pentanedioate",
            "MetaCyc: CPD-12136"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -234.6,
        "deltagerr": 1.33,
        "formula": "C14H16N2O7",
        "id": "cpd23264",
        "inchikey": "JIPDENCOWYOHAA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "2-amino-4-[3-(2-amino-2-carboxylatoethyl)-6-oxocyclohexa-1,4-dien-1-yl]pentanedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.49;1:19:4.10;1:21:2.00;1:22:1.51",
        "pkb": "1:15:10.08;1:16:9.35",
        "smiles": "[NH3+]C(C[c-]1ccc(=O)c(C(CC([NH3+])C(=O)[O-])C(=O)[O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(2-amino-2-carboxylatoethyl)-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-amino-2-carboxylatoethyl)-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate",
            "MetaCyc: CPD-12137"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -58.98,
        "deltagerr": 1.56,
        "formula": "C14H14N2O6",
        "id": "cpd23265",
        "inchikey": "QBBGWMASRQJPHL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "6-(2-amino-2-carboxylatoethyl)-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.30;1:18:3.67;1:20:1.38;1:21:2.53",
        "pkb": "1:15:9.51;1:16:5.22",
        "smiles": "[NH3+]C(Cc1ccc2c(c1)C(C(=O)[O-])CC(C(=O)[O-])N2)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylate; 6-(2-amino-2-carboxylatoethyl)-7-hydroxy-8-oxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate",
            "MetaCyc: CPD-12138"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -249.38,
        "deltagerr": 2.16,
        "formula": "C14H14N2O8",
        "id": "cpd23266",
        "inchikey": "PLCQVOVBYOSUEK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:2.41;1:17:11.82;1:20:4.15;1:22:1.69;1:23:3.48",
        "pkb": "1:15:9.19;1:17:-3.78",
        "smiles": "[NH3+]C(Cc1cc2c(c(=O)[c-]1O)[NH2+]C(C(=O)[O-])CC2C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-propenyl-thiohydroximate-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-propenyl-thiohydroximate-O-sulfate",
            "AraCyc: CPD-12139",
            "MetaCyc: CPD-12139",
            "SoyCyc: CPD-12139"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -90.21,
        "deltagerr": 4.35,
        "formula": "C4H5NO4S2",
        "id": "cpd23267",
        "inchikey": "KUCLLOHRTWVXPV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "2-propenyl-thiohydroximate-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:-3.73;1:10:5.49",
        "pkb": "1:5:0.10",
        "smiles": "C=CC/C([S-])=N\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-butenyl-thiohydroximate-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-butenyl-thiohydroximate-O-sulfate; 3-butenyl-thiohydroximate-O-sulfate",
            "AraCyc: CPD-12140",
            "MetaCyc: CPD-12140",
            "SoyCyc: CPD-12140"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -88.59,
        "deltagerr": 4.35,
        "formula": "C5H7NO4S2",
        "id": "cpd23268",
        "inchikey": "KNMOUCZFEMPNKQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "3-butenyl-thiohydroximate-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:-3.59;1:11:5.70",
        "pkb": "1:6:0.33",
        "smiles": "C=CCC/C([S-])=N\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LTQ",
        "abstract_compound": null,
        "aliases": [
            "Name: LTQ; lysine tyrosylquinone",
            "MetaCyc: CPD-12143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17N3O4R4",
        "id": "cpd23269",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LTQ",
        "notes": [
            "GC"
        ],
        "pka": "1:18:19.72",
        "pkb": "1:16:7.93;1:17:7.32;1:18:-5.38;1:19:-7.31;1:20:-7.91",
        "smiles": "*NC(CCCCNC1=CC(=O)C(=O)C=C1C[C@H](N*)C(*)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TTQ",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12145; TTQ; tryptophan tryptophylquinone",
            "MetaCyc: CPD-12145"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H18N4O4R4",
        "id": "cpd23270",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TTQ",
        "notes": [
            "GC"
        ],
        "pka": "1:25:12.32;1:26:14.58",
        "pkb": "1:23:6.86;1:24:7.47;1:27:-7.86;1:28:-7.28;1:29:-8.78",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c2c1C(c1[nH]c3ccccc3c1C[C@H]([NH2+]*)C(*)=O)=CC(=O)C2=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "copper-complexed cysteinyltyrosyl radical",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12146; copper-complexed cysteinyltyrosyl radical",
            "MetaCyc: CPD-12146"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12N2O3R4S",
        "id": "cpd23271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "copper-complexed cysteinyltyrosyl radical",
        "notes": [
            "GC"
        ],
        "pka": "1:10:18.97",
        "pkb": "1:13:7.31;1:14:6.67;1:15:-7.30;1:16:-7.90",
        "smiles": "*N[C@@H](CSc1cc(C[C@H]([NH2+]*)C(*)=O)ccc1[O])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arseno-mycothiol",
        "abstract_compound": null,
        "aliases": [
            "Name: arseno-mycothiol; mycothiol-arsenate adduct; mycothiol-arsenate conjugate",
            "MetaCyc: CPD-12152"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H30AsN2O15S",
        "id": "cpd23272",
        "inchikey": "UFFVRAZTLALLGR-FQBKTPCVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "arseno-mycothiol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.30;1:20:11.47;1:26:13.99;1:27:14.60;1:28:12.75;1:29:13.21;1:31:7.37;1:33:3.64",
        "pkb": "1:26:-3.65;1:27:-3.65;1:28:-3.65;1:29:-3.65",
        "smiles": "CC(=O)N[C@@H](CS[As](=O)([O-])O)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trinitrobenzene sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trinitrobenzene sulfonate; 2,4,6-trinitrobenzene sulphonate; 2,4,6-trinitrobenzene-1-sulfonic acid; TNBS; benzenesulfonic acid, 2,4,6-trinitro-; picryl sulfonic acid; picrylsulfonic Acid; trinitrobenzenesulfonic Acid",
            "CornCyc: CPD-12153",
            "EcoCyc: CPD-12153",
            "MetaCyc: CPD-12153"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2N3O9S",
        "id": "cpd23273",
        "inchikey": "NHJVRSWLHSJWIN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "2,4,6-trinitrobenzene sulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.28;1:2:19.12;1:18:-3.50",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26,27-dehydrozymosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 26,27-dehydrozymosterol",
            "AraCyc: CPD-12159",
            "MetaCyc: CPD-12159",
            "PlantCyc: CPD-12159",
            "SoyCyc: CPD-12159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.65,
        "deltagerr": 7.56,
        "formula": "C27H42O",
        "id": "cpd23274",
        "inchikey": "PARCYOHVCUKSCA-BJDKXSRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "26,27-dehydrozymosterol",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.36",
        "pkb": "1:28:-1.33",
        "smiles": "C[C@H](CCC=C1CC1)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-alkyl sterol 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-alkyl sterol 1",
            "AraCyc: CPD-12160",
            "MetaCyc: CPD-12160",
            "PlantCyc: CPD-12160",
            "SoyCyc: CPD-12160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.51,
        "deltagerr": 6.94,
        "formula": "C28H44O",
        "id": "cpd23275",
        "inchikey": "VBNWAWCGTCKMJY-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "24-alkyl sterol 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.36",
        "pkb": "1:29:-1.33",
        "smiles": "C=C(C)C/C=C/CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-alkyl sterol 2",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-alkyl sterol 2",
            "AraCyc: CPD-12161",
            "MetaCyc: CPD-12161",
            "PlantCyc: CPD-12161",
            "SoyCyc: CPD-12161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.11,
        "deltagerr": 6.94,
        "formula": "C28H46O2",
        "id": "cpd23276",
        "inchikey": "YBLHASCZKLAOQF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "24-alkyl sterol 2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.70;1:30:18.36",
        "pkb": "1:29:-0.95;1:30:-1.56",
        "smiles": "C=C(C)CC(O)CCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-alkyl sterol 3",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-alkyl sterol 3; 26-hydroxy-27-methyl-zymosterol",
            "AraCyc: CPD-12162",
            "MetaCyc: CPD-12162",
            "PlantCyc: CPD-12162",
            "SoyCyc: CPD-12162"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.58,
        "deltagerr": 6.93,
        "formula": "C28H46O2",
        "id": "cpd23277",
        "inchikey": "VEQLCAQNWTZKGV-WOBPUILZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "24-alkyl sterol 3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:16.91;1:30:18.36",
        "pkb": "1:29:-2.05;1:30:-1.24",
        "smiles": "CC/C(=C/CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-alpha-D-ribose 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-alpha-D-ribose 5-phosphate",
            "MetaCyc: CPD-12166"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -255.03,
        "deltagerr": 0.48,
        "formula": "C5H9O7P",
        "id": "cpd23278",
        "inchikey": "KKZFLSZAWCYPOC-LMVFSUKVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "2-deoxy-alpha-D-ribose 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.08;1:7:12.36;1:8:1.23;1:10:6.26",
        "pkb": "1:6:-3.26;1:7:-3.95;1:12:-4.37",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lesquerolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14R)-14-hydroxyicos-11-enoate; lesquerolate; lesquerolic acid",
            "MetaCyc: CPD-12170",
            "PlantCyc: CPD-12170"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 285.45,
        "deltagerr": 1.51,
        "formula": "C20H37O3",
        "id": "cpd23279",
        "inchikey": "OONXYOAWMIVMCI-KWRJMZDGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "lesquerolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:18.40;1:22:4.95",
        "pkb": "1:21:-1.31",
        "smiles": "CCCCCC[C@@H](O)C/C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-Hydroxy-2-methylpropionyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxy-2-methylpropionyl-CoA; (S)-3-hydroxy-2-methylpropanoyl-CoA; (S)-3-hydroxy-isobutanoyl-CoA; (S)-3-hydroxy-isobutyryl-CoA; (S)-3-hydroxy-isobutyryl-coenzyme A; (S)-beta-hydroxy-isobutyryl-CoA",
            "AraCyc: CPD-12173",
            "BiGG: 3hibutcoa",
            "CornCyc: CPD-12173",
            "MaizeCyc: CPD-12173",
            "MetaCyc: CPD-12173"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -436.8,
        "deltagerr": 1.88,
        "formula": "C25H38N7O18P3S",
        "id": "cpd23280",
        "inchikey": "WWEOGFZEFHPUAM-UQCJFRAESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 853.0,
        "name": "(S)-3-Hydroxy-2-methylpropionyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-Hydroxyisobutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxyisobutyric acid; (S)-3-OH-iso-but; (S)-3-OH-isobutyrate; (S)-3-hydroxy-2-methylpropanoate; (S)-3-hydroxy-isobutanoate; (S)-3-hydroxy-isobutyrate; propanoic acid, 3-hydroxy-2-methyl-",
            "AraCyc: CPD-12175",
            "BiGG: 3hmp",
            "CornCyc: CPD-12175",
            "MaizeCyc: CPD-12175",
            "MetaCyc: CPD-12175"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.63,
        "deltagerr": 0.24,
        "formula": "C4H7O3",
        "id": "cpd23281",
        "inchikey": "DBXBTMSZEOQQDU-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "(S)-3-Hydroxyisobutyric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.52;1:6:4.37",
        "pkb": "1:5:-2.69",
        "smiles": "C[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-12179",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-3-oxopropanoate; 3-Oxo-2-methylpropanoate; CPD-12179; Methylmalonate semialdehyde; methylmalonate-semialdehyde",
            "AraCyc: CPD-12179",
            "BiGG: 2mop; mmtsa",
            "BrachyCyc: CPD-12179",
            "KEGG: C00349",
            "MetaCyc: CPD-12179"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.93,
        "deltagerr": 0.32,
        "formula": "C4H5O3",
        "id": "cpd23282",
        "inchikey": "VOKUMXABRRXHAR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00287",
        "mass": 102.0,
        "name": "CPD-12179",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.49;1:5:3.98",
        "pkb": "1:7:-7.23",
        "smiles": "CC(C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-phenylbutanimide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-phenylbutanimide; N-phenylsuccinimide; alpha-phenylsuccinimide; succinanil",
            "MetaCyc: CPD-12182",
            "PlantCyc: CPD-12182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.78,
        "deltagerr": 1.98,
        "formula": "C10H9NO2",
        "id": "cpd23283",
        "inchikey": "ZTUKZULGOCFJET-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "N-phenylbutanimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.17",
        "pkb": "1:12:-2.48;1:13:-8.36",
        "smiles": "O=C1CCC(=O)N1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-balenine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-balenine; Nbeta-alanyl-1-methyl-histidine; beta-alanyl-Ntau-methy histidine; beta-alanyl-Ntau-methyl histidine; cetasine; isoanserine; ophidine",
            "MetaCyc: CPD-12186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.1,
        "deltagerr": 1.19,
        "formula": "C10H16N4O3",
        "id": "cpd23284",
        "inchikey": "SLRNWACWRVGMKD-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "L-balenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.70;1:17:3.40",
        "pkb": "1:11:9.12;1:12:6.16;1:15:-2.69",
        "smiles": "Cn1cnc(C[C@H](NC(=O)CC[NH3+])C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "auricolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,17Z)-14-hydroxy-11,12-dimethylicosa-11,17-dienoate; auricolate; auricolic acid",
            "MetaCyc: CPD-12191",
            "PlantCyc: CPD-12191"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 325.84,
        "deltagerr": 1.75,
        "formula": "C22H39O3",
        "id": "cpd23285",
        "inchikey": "XTJZWXWDOCJQTN-DTHJDAIJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "auricolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:18.78;1:25:4.95",
        "pkb": "1:23:-1.14",
        "smiles": "CC/C=C\\CCC(O)C/C(C)=C(/C)CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "densipolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12R,15Z)-12-hydroxyoctadeca-9,15-dienoate; densipolate; densipolic acid",
            "MetaCyc: CPD-12192",
            "PlantCyc: CPD-12192"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 242.14,
        "deltagerr": 1.36,
        "formula": "C18H31O3",
        "id": "cpd23286",
        "inchikey": "OKIDIWHWTIMACU-MNEPGTOVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "densipolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:18.50;1:20:4.99",
        "pkb": "1:19:-1.27",
        "smiles": "CC/C=C\\CC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA; 3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA; 3S-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA; 3S-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA",
            "AraCyc: CPD-12199",
            "CornCyc: CPD-12199",
            "MaizeCyc: CPD-12199",
            "MetaCyc: CPD-12199",
            "PlantCyc: CPD-12199"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -433.67,
        "deltagerr": 2.0,
        "formula": "C30H40N7O19P3S",
        "id": "cpd23287",
        "inchikey": "VDDFXUMTXCQMFM-UGDQNKSBSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 931.0,
        "name": "3-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:9.47;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:38:-5.96",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-hydroxyphenyl)-3-keto-propanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-hydroxyphenyl)-3-keto-propanoyl-CoA; 3-(4-hydroxyphenyl)-3-keto-propionyl-CoA; 3-(4-hydroxyphenyl)-3-oxo-propanoyl-CoA; 3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA",
            "AraCyc: CPD-12200",
            "CornCyc: CPD-12200",
            "MaizeCyc: CPD-12200",
            "MetaCyc: CPD-12200",
            "PlantCyc: CPD-12200"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -445.45,
        "deltagerr": 2.08,
        "formula": "C30H38N7O19P3S",
        "id": "cpd23288",
        "inchikey": "OVQOJJJXNYHOPR-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.0,
        "name": "3-(4-hydroxyphenyl)-3-keto-propanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:7.76;1:46:0.92;1:47:5.93;1:49:0.83;1:51:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:38:-6.93",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-9-phenyl-phenalen-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-9-phenyl-phenalen-1-one; 2-hydroxy-9-phenylphenalen-1-one; anigorufone",
            "MetaCyc: CPD-12201",
            "PlantCyc: CPD-12201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H12O2",
        "id": "cpd23289",
        "inchikey": "ACJJXELQAJQSLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2-hydroxy-9-phenyl-phenalen-1-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.79",
        "pkb": "1:20:-3.45;1:21:-8.24",
        "smiles": "O=C1C(O)=Cc2cccc3ccc(-c4ccccc4)c1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one",
            "MetaCyc: CPD-12202",
            "PlantCyc: CPD-12202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.45,
        "deltagerr": 1.69,
        "formula": "C19H18O3",
        "id": "cpd23290",
        "inchikey": "NDNXUPPJUCZTKB-KBXRYBNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:12.74;1:22:9.29",
        "pkb": "1:20:-4.70;1:21:-6.29;1:22:-6.30",
        "smiles": "O=C(/C=C/C=C/c1ccccc1)CCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl-; 2,6-dihydroxy-9-phenyl-1H-phenalen-1-one; 5,6-dihydroxy-7-phenylphenalen-1-one; lachnanthocarpone; phenylphenalenon",
            "MetaCyc: CPD-12203",
            "PlantCyc: CPD-12203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H12O3",
        "id": "cpd23291",
        "inchikey": "PLZOCIOZMOKLDX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:12.15;1:22:8.54",
        "pkb": "1:20:-7.35;1:21:-6.33;1:22:-6.82",
        "smiles": "O=C1C=Cc2cc(O)c(O)c3c(-c4ccccc4)ccc1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione",
            "MetaCyc: CPD-12204",
            "PlantCyc: CPD-12204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.75,
        "deltagerr": 2.38,
        "formula": "C19H16O3",
        "id": "cpd23292",
        "inchikey": "ACTWFMHQVJBPRM-KBXRYBNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:-4.70;1:22:-8.77",
        "smiles": "O=C(/C=C/C=C/c1ccccc1)CCC1=CC(=O)C(=O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one; 1-(4-hydroxyphenyl)-7-phenyl-4,6-heptadien-3-one; 4,6-Heptadien-3-one, 1-(4-hydroxyphenyl)-7-phenyl-, (4E,6E)-",
            "MetaCyc: CPD-12205",
            "PlantCyc: CPD-12205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 208.7,
        "deltagerr": 1.57,
        "formula": "C19H18O2",
        "id": "cpd23293",
        "inchikey": "GIXGHUAQPPUMRA-KBXRYBNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.51",
        "pkb": "1:20:-4.70;1:21:-5.96",
        "smiles": "O=C(/C=C/C=C/c1ccccc1)CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione; 1,6-Heptadiene-3,5-dione, 1-(4-hydroxyphenyl)-7-phenyl-, (1E,6E)-; 1E,6E)-1-(4-hydroxyphenyl)-7-phenyl-1,6-heptadiene-3,5-dione",
            "MetaCyc: CPD-12207",
            "PlantCyc: CPD-12207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.52,
        "deltagerr": 1.65,
        "formula": "C19H16O3",
        "id": "cpd23294",
        "inchikey": "WMRNQEQFTDTOLL-QHKWOANTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "(1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.86;1:20:8.96",
        "pkb": "1:20:-6.35;1:21:-5.49;1:22:-4.70",
        "smiles": "O=C(/C=C/c1ccccc1)CC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid; 4-coumaroyl-diketide; 4-coumaroyldiketide; p-coumaroyl-diketide; p-coumaroyldiketide",
            "MetaCyc: CPD-12208",
            "PlantCyc: CPD-12208"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -16.95,
        "deltagerr": 0.86,
        "formula": "C11H9O4",
        "id": "cpd23295",
        "inchikey": "VKCHGHDJFMXENE-ZZXKWVIFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "(4E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.42;1:12:9.04;1:15:3.83",
        "pkb": "1:12:-6.35;1:13:-5.00",
        "smiles": "O=C([O-])CC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-Phenalen-1-one, 2-methoxy-9-phenyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Phenalen-1-one, 2-methoxy-9-phenyl-; 2-methoxy-9-phenyl-1H-phenalen-1-one; methoxyanigorufone",
            "MetaCyc: CPD-12209",
            "PlantCyc: CPD-12209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd23296",
        "inchikey": "NXRGWQRQXPUQSX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "1H-Phenalen-1-one, 2-methoxy-9-phenyl-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-9.27;1:22:-4.93",
        "smiles": "COC1=Cc2cccc3ccc(-c4ccccc4)c(c23)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aminoguanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: aminoguanidine; aminoguanidinium",
            "AraCyc: CPD-12210",
            "MetaCyc: CPD-12210; CPD-21343",
            "PlantCyc: CPD-12210"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 7.68,
        "deltagerr": 1.62,
        "formula": "CH7N4",
        "id": "cpd23297",
        "inchikey": "HAMNKKUPIHEESI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "aminoguanidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:12.01;1:4:4.46;1:5:-4.61",
        "smiles": "NNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coumaryl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Coumaryl acetate; coumaryl acetate",
            "AraCyc: CPD-12215",
            "CornCyc: CPD-12215",
            "KEGG: C20465",
            "MetaCyc: CPD-12215",
            "PlantCyc: CPD-12215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.82,
        "deltagerr": 0.93,
        "formula": "C11H12O3",
        "id": "cpd23298",
        "inchikey": "UUEPXFWSBUIUAZ-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "coumaryl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.51",
        "pkb": "1:6:-5.95;1:14:-7.00",
        "smiles": "CC(=O)OC/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylethyl benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylethyl benzoate; benzylcarbinyl benzoate; phenylethyl benzoate; phenylethylbenzoate",
            "AraCyc: CPD-12217",
            "CornCyc: CPD-12217",
            "MetaCyc: CPD-12217",
            "PlantCyc: CPD-12217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.79,
        "deltagerr": 1.3,
        "formula": "C15H14O2",
        "id": "cpd23299",
        "inchikey": "OSORMYZMWHVFOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "2-phenylethyl benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-6.89",
        "smiles": "O=C(OCCc1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-3-phenyl propionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3-phenyl propionic acid; 3-hydroxy-3-phenylpropanoate; 3-hydroxy-3-phenylpropanoic acid; 3-hydroxy-3-phenylpropionate; Propanoic acid, 3-hydroxy-3-phenyl; beta-hydroxyphenylpropionic acid",
            "AraCyc: CPD-12218",
            "MaizeCyc: CPD-12218",
            "MetaCyc: CPD-12218",
            "PlantCyc: CPD-12218"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.8,
        "deltagerr": 0.6,
        "formula": "C9H9O3",
        "id": "cpd23300",
        "inchikey": "AYOLELPCNDVZKZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-hydroxy-3-phenyl propionic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.51;1:11:4.37",
        "pkb": "1:10:-3.14",
        "smiles": "O=C([O-])CC(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxybenzoate; 3-methoxybenzoic acid",
            "MetaCyc: CPD-12220"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.09,
        "deltagerr": 1.0,
        "formula": "C8H7O3",
        "id": "cpd23301",
        "inchikey": "XHQZJYCNDZAGLW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3-methoxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.84",
        "pkb": "1:11:-4.83",
        "smiles": "COc1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-fenchene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-fenchene",
            "MetaCyc: CPD-12222",
            "PlantCyc: CPD-12222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.2,
        "deltagerr": 4.2,
        "formula": "C10H16",
        "id": "cpd23302",
        "inchikey": "XCPQUQHBVVXMRQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "alpha-fenchene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC2CCC1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-fenchene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-fenchene",
            "MetaCyc: CPD-12223",
            "PlantCyc: CPD-12223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20",
        "id": "cpd23303",
        "inchikey": "CJJCDFKNRQRNMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "beta-fenchene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C2CC(C(C)(C)C2)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-fenchocamphorone",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-fenchocamphorone",
            "MetaCyc: CPD-12224",
            "PlantCyc: CPD-12224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.55,
        "deltagerr": 3.51,
        "formula": "C9H14O",
        "id": "cpd23304",
        "inchikey": "DOCLMTQMWGMALI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "alpha-fenchocamphorone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-7.43",
        "smiles": "CC1(C)C2CCC1C(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-fenchocamphorone",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-fenchocamphorone",
            "MetaCyc: CPD-12225",
            "PlantCyc: CPD-12225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18O",
        "id": "cpd23305",
        "inchikey": "SGMAIFOCTCLBCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "beta-fenchocamphorone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-7.54",
        "smiles": "CC1(C)CC2CC1C(C)(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-terpinyl cation",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-terpinyl cation",
            "MetaCyc: CPD-12228",
            "PlantCyc: CPD-12228"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17",
        "id": "cpd23306",
        "inchikey": "YLURGPAULPYZSN-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "alpha-terpinyl cation",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]([C+](C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus); a peptidoglycan with D,D cross-link (S. aureus)",
            "AraCyc: CPD-12230",
            "MetaCyc: CPD-12230"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -3047.92,
        "deltagerr": 37.23,
        "formula": "C303H493N55O104P4",
        "id": "cpd23307",
        "inchikey": "RNUDGUZVLDAVGA-HFXDOWNISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 5552.0,
        "name": "N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)",
        "notes": [
            "GC"
        ],
        "pka": "1:425:3.28;1:427:3.58;1:429:3.98;1:432:2.63;1:434:2.98;1:436:1.42;1:438:1.96",
        "pkb": "1:304:7.84",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2NC(C)=O)C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-undecaprenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-undecaprenyl; [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]2 diphospho-undecaprenyl; a peptidoglycan dimer (meso-diaminopimelate containing)",
            "AraCyc: CPD-12231",
            "EcoCyc: CPD-12231",
            "MetaCyc: CPD-12231"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1506.28,
        "deltagerr": 12.89,
        "formula": "C135H214N16O49P2",
        "id": "cpd23308",
        "inchikey": "YCEYFMFATQTSRQ-CLOLGSKGSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2910.0,
        "name": "[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-undecaprenyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:174:3.67;1:176:4.56;1:177:3.91;1:179:4.18;1:181:3.15;1:183:3.43;1:186:2.76;1:188:1.71",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-coumaroyl-3-hydroxyagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaroyl-3-hydroxyagmatine",
            "MetaCyc: CPD-12237",
            "PlantCyc: CPD-12237"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 155.11,
        "deltagerr": 1.62,
        "formula": "C14H21N4O3",
        "id": "cpd23309",
        "inchikey": "ZOASRUGREWIJSO-ZZXKWVIFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "4-coumaroyl-3-hydroxyagmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.05;1:19:9.41;1:20:14.55",
        "pkb": "1:15:-3.36;1:16:-0.31;1:18:11.18;1:19:-5.95;1:20:-2.99",
        "smiles": "NC(N)=[NH+]CC(O)CCNC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)-D-Ala-D-Ala)-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)-D-Ala-D-Ala)-diphosphoundecaprenol; N-acetyl-muramoyl-(pentapeptide)-(glycyl)-N-acetylglucosamine-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N6-glycyl)-D-alanyl-D-alanine-diphospho-undecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyl-diphospho-(GlcNAc)-MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N6-Gly)-D-Ala-D-Ala; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-(N6-glycyl)-D-alanyl-D-alanine; undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-(glycyl)-N-acetylglucosamine",
            "MetaCyc: CPD-12242"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 774.19,
        "deltagerr": 8.64,
        "formula": "C96H158N10O26P2",
        "id": "cpd23310",
        "inchikey": "VCKYTGCICDTHCU-OQUIGZRYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1930.0,
        "name": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)-D-Ala-D-Ala)-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:100:11.61;1:102:13.67;1:103:12.53;1:106:12.08;1:121:3.63;1:123:2.99;1:125:1.72",
        "pkb": "1:97:8.14",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)3-D-Ala-D-Ala)-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)3-D-Ala-D-Ala)-diphosphoundecaprenol; MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N6-tri-Gly)-D-Ala-D-Ala-diphospho-ditrans,octacis-undecaprenyl-GlcNAc; N-acetyl-muramoyl-(pentapeptide)-(glycyl)3-N-acetylglucosamine-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N6-triglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine; undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-(glycyl)3-N-acetylglucosamine",
            "MetaCyc: CPD-12243"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -801.09,
        "deltagerr": 9.63,
        "formula": "C100H164N12O28P2",
        "id": "cpd23311",
        "inchikey": "IHRUXPZJMOQNMD-JUFGKSSKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2044.0,
        "name": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-(Gly)3-D-Ala-D-Ala)-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:106:11.61;1:108:13.67;1:109:12.53;1:112:12.08;1:129:3.63;1:131:2.99;1:133:1.72",
        "pkb": "1:101:7.84",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-2-hydroxyvalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxypentanoate; D-2-hydroxyvalerate",
            "MetaCyc: CPD-12252"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.94,
        "deltagerr": 0.25,
        "formula": "C5H9O3",
        "id": "cpd23312",
        "inchikey": "JRHWHSJDIILJAT-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "D-2-hydroxyvalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.28;1:7:4.14",
        "pkb": "1:6:-3.80",
        "smiles": "CCC[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-hydroxybutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxybutanoate; (R)-2-hydroxybutyrate; D-2-hydroxybutyrate; D-2-hydroxybutyric acid; D-alpha-hydroxybutyrate",
            "EcoCyc: CPD-12253",
            "MetaCyc: CPD-12253"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -52.1,
        "deltagerr": 0.21,
        "formula": "C4H7O3",
        "id": "cpd23313",
        "inchikey": "AFENDNXGAFYKQO-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "(R)-2-hydroxybutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.29;1:7:3.99",
        "pkb": "1:5:-3.79",
        "smiles": "CC[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-homoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-homoserine",
            "EcoCyc: CPD-12255",
            "MetaCyc: CPD-12255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.33,
        "deltagerr": 0.34,
        "formula": "C4H9NO3",
        "id": "cpd23314",
        "inchikey": "UKAUYVFTDYCKQA-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "D-homoserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.93;1:8:2.22",
        "pkb": "1:5:9.16;1:6:-2.40",
        "smiles": "[NH3+][C@H](CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala)",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala); UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine",
            "AraCyc: CPD-12258",
            "MaizeCyc: CPD-12258",
            "MetaCyc: CPD-12258",
            "PoplarCyc: CPD-12258",
            "SoyCyc: CPD-12258"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -454.2,
        "deltagerr": 2.82,
        "formula": "C37H57N8O25P2",
        "id": "cpd23315",
        "inchikey": "FOEDSVRZGQIXSP-XSOIKTQOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1078.0,
        "name": "UDP-Mur2Ac(oyl-L-Ala-g-D-Glu-L-Lys-D-Ala)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:12.05;1:43:13.63;1:44:9.58;1:56:3.87;1:58:3.35;1:62:2.86;1:64:1.72",
        "pkb": "1:38:10.32",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(Gly5)-D-alanyl-D-alanine]2 diphospho-undecaprenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(Gly5)-D-alanyl-D-alanine]2 diphospho-undecaprenyl; a peptidoglycan dimer (S. aureus)",
            "AraCyc: CPD-12259",
            "MetaCyc: CPD-12259"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1567.92,
        "deltagerr": 18.63,
        "formula": "C153H250N28O53P2",
        "id": "cpd23316",
        "inchikey": "YDLQGHNIONNLSM-SHGYSNKBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3390.0,
        "name": "[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(Gly5)-D-alanyl-D-alanine]2 diphospho-undecaprenyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:168:11.62;1:169:12.24;1:215:3.29;1:217:3.77;1:220:2.82;1:222:1.71",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-decaprenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-decaprenyl; a peptidoglycan dimer (mycobacteria)",
            "MetaCyc: CPD-12260"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1534.37,
        "deltagerr": 12.65,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2842.0,
        "name": "[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine]2 diphospho-decaprenyl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:169:3.67;1:171:4.56;1:172:3.91;1:174:4.18;1:177:3.15;1:179:3.43;1:181:2.76;1:183:1.71",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
            "AraCyc: CPD-12261",
            "EcoCyc: CPD-12261",
            "MetaCyc: CPD-12261"
        ],
        "charge": -12,
        "comprised_of": null,
        "deltag": -2924.64,
        "deltagerr": 25.73,
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        "inchikey": "DTMSLMOHTHSZJF-NBEMDSPVSA-B",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4610.0,
        "name": "a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
        "notes": [
            "GC"
        ],
        "pka": "1:355:3.32;1:357:3.58;1:359:3.87;1:361:4.26;1:364:2.67;1:366:3.03;1:368:1.42;1:370:1.97",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "estolide",
        "abstract_compound": null,
        "aliases": [
            "Name: estolide; tetra-acyl estolide",
            "MetaCyc: CPD-12262",
            "PlantCyc: CPD-12262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1101.47,
        "deltagerr": 6.21,
        "formula": "C75H132O11",
        "id": "cpd23319",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 816.0,
        "name": "estolide",
        "notes": [
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            "EQU"
        ],
        "pka": "1:76:16.84;1:77:16.84;1:78:14.58",
        "pkb": "1:76:-1.69;1:77:-2.29;1:78:-2.98;1:79:-6.86;1:80:-6.44;1:81:-7.22;1:82:-7.64",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "lesquerella oil",
        "abstract_compound": null,
        "aliases": [
            "Name: lesquerella oil",
            "MetaCyc: CPD-12263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 852.78,
        "deltagerr": 4.55,
        "formula": "C57H102O8",
        "id": "cpd23320",
        "inchikey": "FBZUXZVZNSKVIG-XQRICNAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "lesquerella oil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:58:18.40;1:59:18.40",
        "pkb": "1:58:-1.01;1:59:-1.61;1:60:-6.57;1:61:-7.52;1:62:-7.04",
        "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\\CC(O)CCCC)COC(=O)CCCCCCCCC/C=C\\CC(O)CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triglyceride estolide",
        "abstract_compound": null,
        "aliases": [
            "Name: triglyceride estolide",
            "MetaCyc: CPD-12265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1249.02,
        "deltagerr": 6.61,
        "formula": "C81H146O10",
        "id": "cpd23321",
        "inchikey": "RIKUIOFNVSXJKT-CDYUWLHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1278.0,
        "name": "triglyceride estolide",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:82:-6.74;1:83:-7.35;1:84:-6.34;1:85:-7.74;1:86:-7.04",
        "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\\CC(CCCC)OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\\CC(CCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "serinol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: serinol phosphate",
            "MetaCyc: CPD-12266",
            "PlantCyc: CPD-12266"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -195.95,
        "deltagerr": 0.44,
        "formula": "C3H9NO5P",
        "id": "cpd23322",
        "inchikey": "WDWYJNPKBKWDBL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "serinol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.05;1:6:1.53;1:7:6.56",
        "pkb": "1:4:9.69;1:5:-2.78",
        "smiles": "[NH3+]C(CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-peptapeptide (E. faecalis)",
            "MetaCyc: CPD-12269"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -770.89,
        "deltagerr": 9.2,
        "formula": "C100H165N11O27P2",
        "id": "cpd23323",
        "inchikey": "SPNUHDHMVZBORE-XUQLFXMQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2015.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:105:11.52;1:106:12.70;1:108:12.28;1:111:11.94;1:126:3.63;1:129:2.99;1:131:1.72",
        "pkb": "1:101:8.09",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine",
            "MetaCyc: CPD-12271"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 795.88,
        "deltagerr": 8.73,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1944.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:101:11.52;1:102:12.70;1:104:12.28;1:107:11.94;1:122:3.63;1:124:2.99;1:126:1.72",
        "pkb": "1:98:8.39",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine; UDP-N-acetylmuramoyl-heptapeptide (W. viridescens)",
            "MetaCyc: CPD-12272"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -1144.22,
        "deltagerr": 6.56,
        "formula": "C46H72N11O29P2",
        "id": "cpd23325",
        "inchikey": "MHPXOXBTMGUQIU-LYJVGFLESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1307.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:12.05;1:55:13.63;1:56:9.70;1:73:3.79;1:75:3.30;1:78:2.83;1:80:1.72",
        "pkb": "1:47:7.55",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N[C@H](CCCCNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(acetylamino)-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(acetylamino)-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose; 4-O-(N-acetyl-beta-D-glucosaminyl)-D-glucosamine; CPD-12274; N-monoacetylchitobiose",
            "MetaCyc: CPD-12274"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -73.32,
        "deltagerr": 0.97,
        "formula": "C14H27N2O10",
        "id": "cpd23326",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "2-(acetylamino)-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.32;1:17:15.07;1:18:14.58;1:20:12.92;1:21:13.51;1:22:14.13;1:23:11.61",
        "pkb": "1:15:8.53;1:17:-2.98;1:18:-2.98;1:20:-3.63;1:21:-3.51;1:22:-3.52;1:23:-4.22",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H]([NH3+])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-pentanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-pentanediol",
            "MetaCyc: CPD-12275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.96,
        "deltagerr": 0.35,
        "formula": "C5H12O2",
        "id": "cpd23327",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "2,4-pentanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.28;1:7:15.98",
        "pkb": "1:6:-2.54;1:7:-2.54",
        "smiles": "CC(O)CC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(RS)-1,3-butandiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (RS)-1,3-butandiol; 1,3 butylene glycol; 1,3-Butanediol; 1,3-Butylene glycol; 1,3-butanediol; 1,3-dihydroxybutane; 1-methyl-1,3-propanediol; beta-butylene glycol; butane-1,3-diol; methyltrimethylene glycol",
            "KEGG: C20335",
            "MetaCyc: CPD-12276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.74,
        "deltagerr": 0.26,
        "formula": "C4H10O2",
        "id": "cpd23328",
        "inchikey": "PUPZLCDOIYMWBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "(RS)-1,3-butandiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.17;1:6:15.41",
        "pkb": "1:1:-2.41;1:6:-2.54",
        "smiles": "CC(O)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-cyclohexanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-cyclohexanediol",
            "MetaCyc: CPD-12277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.1,
        "deltagerr": 1.61,
        "formula": "C6H12O2",
        "id": "cpd23329",
        "inchikey": "RLMGYIOTPQVQJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "1,3-cyclohexanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.88;1:8:15.58",
        "pkb": "1:7:-2.72;1:8:-2.72",
        "smiles": "OC1CCCC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
            "MetaCyc: CPD-12284"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": -60.68,
        "deltagerr": 5.22,
        "formula": "C92H159N2O44P2",
        "id": "cpd23330",
        "inchikey": "VTTDOFKNPMAETP-SGONGESZSA-G",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2064.0,
        "name": "alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:94:12.19;1:114:2.77;1:116:3.27;1:118:2.29;1:121:0.60;1:122:5.67;1:124:1.27;1:125:6.37",
        "pkb": "",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O[C@]5(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; [beta-GlcNAc-(1-4)-Mur2Ac(oyl-L-Ala-gamma-D-iGln-6-N-(beta-D-Asn)-L-Lys-D-Ala-D-Ala)]n; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine",
            "MaizeCyc: CPD-12295",
            "MetaCyc: CPD-12295"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 767.22,
        "deltagerr": 8.75,
        "formula": "C98H161N11O27P2",
        "id": "cpd23331",
        "inchikey": "XAUMPDVJCISGEL-SNILWHOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1987.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:103:11.61;1:105:13.67;1:106:12.53;1:109:12.08;1:125:3.63;1:127:2.99;1:129:1.72",
        "pkb": "1:99:7.35",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-isoglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-isoglutamine",
            "MetaCyc: CPD-12296"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 54.25,
        "deltagerr": 0.68,
        "formula": "C6H13N2O2",
        "id": "cpd23332",
        "inchikey": "AULUINXDLCVMOX-RXMQYKEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "D-isoglutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.19;1:8:16.14",
        "pkb": "1:7:8.03;1:9:-7.41;1:10:-4.16",
        "smiles": "CC(=O)CC[C@@H]([NH3+])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-(Gly)5-D-Ala-D-Ala)-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-(Gly)5-D-Ala-D-Ala)-diphosphoundecaprenol; GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-isoGln-L-Lys-(Gly)5-D-Ala-D-Ala)-diphosphoundecaprenol; N-acetyl-muramoyl-(pentapeptide)-(glycyl)5-N-acetylglucosamine-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N6-pentaglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; a peptidoglycan monomer (S. aureus); ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine; undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-(glycyl)5-N-acetylglucosamine",
            "MetaCyc: CPD-12297"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -862.25,
        "deltagerr": 10.62,
        "formula": "C104H170N14O30P2",
        "id": "cpd23333",
        "inchikey": "CXIOLGPNCLFPPI-SUNKJSOLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2158.0,
        "name": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-(Gly)5-D-Ala-D-Ala)-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:112:11.61;1:114:13.67;1:115:12.53;1:118:12.08;1:136:3.63;1:139:2.99;1:141:1.72",
        "pkb": "1:105:7.84",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphospho-ditrans,octacis-undecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine",
            "MetaCyc: CPD-12298"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 778.2,
        "deltagerr": 8.44,
        "formula": "C94H155N9O25P2",
        "id": "cpd23334",
        "inchikey": "CALJPWOWZPDIQK-PRHZHQPTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1873.0,
        "name": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:97:11.62;1:99:13.67;1:100:12.54;1:103:12.08;1:117:3.63;1:118:2.99;1:120:1.72",
        "pkb": "1:95:10.19",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-1 laurate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxydodecanoate; 11-hydroxylaurate; 11-hydroxylauric acid; omega-1 laurate; omega-1 lauric acid",
            "AraCyc: CPD-12299",
            "MetaCyc: CPD-12299",
            "PlantCyc: CPD-12299"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 117.17,
        "deltagerr": 0.81,
        "formula": "C12H23O3",
        "id": "cpd23335",
        "inchikey": "KQGAHNAFXMVSGY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "omega-1 laurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.68;1:14:4.95",
        "pkb": "1:13:-1.63",
        "smiles": "CC(O)CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nisin",
        "abstract_compound": null,
        "aliases": [
            "Name: nisin",
            "EcoCyc: CPD-12301",
            "MetaCyc: CPD-12301"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C143H235N42O37S7",
        "id": "cpd23336",
        "inchikey": "NVNLLIYOARQCIX-GSJOZIGCSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3350.0,
        "name": "nisin",
        "notes": [
            "GC"
        ],
        "pka": "1:181:10.99;1:221:3.40",
        "pkb": "1:144:10.13;1:145:10.51;1:146:9.69;1:148:8.21;1:149:7.02;1:150:6.43",
        "smiles": "C=C(NC(=O)C(NC(=O)C(Cc1c[nH+]c[nH]1)NC(=O)C(NC(=O)C(CO)NC(=O)C1CSC(C)C2NC(=O)C(C)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C3CSC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C4CSC(C)C(NC(=O)C5CSCC(NC(=O)/C(=C/C)NC(=O)C([NH3+])C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(=C)C(=O)NC(CC(C)C)C(=O)N5)C(=O)N5CCCC5C(=O)NCC(=O)N4)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)N3)C(C)SCC(NC2=O)C(=O)NC(Cc2c[nH+]c[nH]2)C(=O)N1)C(C)CC)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; [beta-GlcNAc-(1-4)-Mur2Ac(oyl-L-Ala-gamma-D-iGln-6-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine",
            "MaizeCyc: CPD-12302",
            "MetaCyc: CPD-12302"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 707.01,
        "deltagerr": 8.66,
        "formula": "C98H159N10O28P2",
        "id": "cpd23337",
        "inchikey": "LBWQSTBUXZWAPL-SNILWHOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1988.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:102:11.62;1:105:12.56;1:108:12.09;1:123:3.12;1:125:3.85;1:127:2.29;1:129:1.61",
        "pkb": "1:99:8.43",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-diphosphoundecaprenol; lipid I (tetrapeptide); mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala)-diphosphoundecaprenol; undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanine",
            "AraCyc: CPD-12303",
            "MaizeCyc: CPD-12303",
            "MetaCyc: CPD-12303",
            "PoplarCyc: CPD-12303",
            "SoyCyc: CPD-12303"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 726.32,
        "deltagerr": 7.69,
        "formula": "C83H135N6O20P2",
        "id": "cpd23338",
        "inchikey": "KCROFJGXXSCHGA-YGMFIXCYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1600.0,
        "name": "N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:85:12.04;1:86:13.29;1:89:13.81;1:97:3.86;1:99:3.35;1:102:2.85;1:104:1.71",
        "pkb": "1:84:10.20",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-diphosphoundecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine; lipid II (tetrapeptide)",
            "AraCyc: CPD-12304",
            "MetaCyc: CPD-12304",
            "PoplarCyc: CPD-12304",
            "SoyCyc: CPD-12304"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 700.31,
        "deltagerr": 8.11,
        "formula": "C91H148N7O25P2",
        "id": "cpd23339",
        "inchikey": "WVVHHGITPQKEIJ-ZPGPXCSOSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1803.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:93:13.27;1:94:13.79;1:98:11.95;1:109:3.86;1:111:3.35;1:114:2.85;1:116:1.71",
        "pkb": "1:92:10.20",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala)-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala)-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-diphosphoundecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-D-alanine",
            "MetaCyc: CPD-12305"
        ],
        "charge": -2,
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        "deltag": 760.52,
        "deltagerr": 8.17,
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        "is_core": 1,
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        "mass": 1802.0,
        "name": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-iGln-L-Lys-D-Ala)-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
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    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
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        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; [beta-GlcNAc-(1-4)-Mur2Ac(oyl-L-Ala-gamma-D-iGln-6-N-(beta-D-Asp)-L-Lys-D-Ala)]n; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanine",
            "MetaCyc: CPD-12306"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 689.34,
        "deltagerr": 8.38,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1917.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:99:11.73;1:100:12.32;1:104:13.43;1:117:3.15;1:119:3.98;1:122:2.30;1:124:1.61",
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        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
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    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
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        "aliases": [
            "Name: N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; [beta-GlcNAc-(1-4)-Mur2Ac(oyl-L-Ala-gamma-D-iGln-6-N-(beta-D-Asn)-L-Lys-D-Ala)]n; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanine",
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        "mass": 1916.0,
        "name": "N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
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        "pka": "1:100:11.61;1:101:13.45;1:102:12.52;1:105:12.07;1:119:3.73;1:122:3.04;1:124:1.73",
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        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@@H](C)C(=O)[O-])C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
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    },
    {
        "abbreviation": "a peptidoglycan dimer (tetrapeptide)",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan dimer (E. faecium, tetrapeptide); a peptidoglycan dimer (tetrapeptide)",
            "MetaCyc: CPD-12308"
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        "charge": -2,
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        "linked_compound": null,
        "mass": 2906.0,
        "name": "a peptidoglycan dimer (tetrapeptide)",
        "notes": [
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        "pka": "1:144:11.62;1:145:12.24;1:181:3.40;1:183:3.90;1:186:2.90;1:188:1.72",
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        "abbreviation": "a peptidoglycan tetramer with L,D cross-links (L-lys-D-Asn-L-Lys)",
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        "aliases": [
            "Name: a peptidoglycan tetramer with L,D cross-links (L-lys-D-Asn-L-Lys); a peptidoglycan tetramer with an L,D cross-link (Enterococcus faecium)",
            "MetaCyc: CPD-12309"
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        "mass": 4584.0,
        "name": "a peptidoglycan tetramer with L,D cross-links (L-lys-D-Asn-L-Lys)",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "a peptidoglycan dimer (E. faeciums)",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan dimer (E. faeciums)",
            "AraCyc: CPD-12310",
            "MetaCyc: CPD-12310"
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        "charge": -2,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 3048.0,
        "name": "a peptidoglycan dimer (E. faeciums)",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "a peptidoglycan with D,D cross-link (E. faecium)",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan tetramer with a D,D cross-link (Enterococcus faecium); a peptidoglycan with D,D cross-link (E. faecium)",
            "AraCyc: CPD-12311",
            "MetaCyc: CPD-12311"
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        "mass": 4868.0,
        "name": "a peptidoglycan with D,D cross-link (E. faecium)",
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        "pka": "1:377:3.28;1:379:3.58;1:381:3.98;1:384:2.63;1:386:2.98;1:388:1.42;1:390:1.96",
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    },
    {
        "abbreviation": "rhizobactin 1021 core",
        "abstract_compound": null,
        "aliases": [
            "Name: rhizobactin 1021 core; schizokinen",
            "MetaCyc: CPD-12313"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 3.08,
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        "linked_compound": null,
        "mass": 420.0,
        "name": "rhizobactin 1021 core",
        "notes": [
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        "pka": "1:17:15.33;1:18:15.84;1:26:3.55;1:27:13.42;1:28:8.10;1:29:8.70",
        "pkb": "1:23:-1.89;1:24:-2.52;1:27:-4.15;1:28:-5.69;1:29:-5.69",
        "smiles": "CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhizobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: rhizobactin",
            "MetaCyc: CPD-12314"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.36,
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        "mass": 377.0,
        "name": "rhizobactin",
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        ],
        "pka": "1:18:15.72;1:19:14.04;1:21:1.44;1:24:2.12;1:26:3.84",
        "pkb": "1:16:7.17;1:17:10.05;1:19:-3.90",
        "smiles": "CC([NH2+]CC[NH2+]C(CCCCNC(=O)CC(O)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bismorphine A",
        "abstract_compound": null,
        "aliases": [
            "Name: bismorphine A",
            "MetaCyc: CPD-12315"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H38N2O6",
        "id": "cpd23349",
        "inchikey": "CPYIEKQJQMBWIB-LOPOWHJNSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "bismorphine A",
        "notes": [
            "GC"
        ],
        "pka": "1:37:13.48;1:38:14.08;1:39:9.42;1:40:10.47",
        "pkb": "1:35:9.94;1:36:8.88;1:37:-3.33;1:38:-3.33;1:39:-5.09;1:40:-5.09;1:41:-5.09;1:42:-5.69",
        "smiles": "C[N@@H+]1CC[C@]23c4c5c(-c6cc(O)c7c8c6C[C@@H]6C9C=CC(O)C(O7)[C@]89CC[N@H+]6C)cc(O)c4OC2C(O)C=CC3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bismorphine B",
        "abstract_compound": null,
        "aliases": [
            "Name: bismorphine B",
            "MetaCyc: CPD-12316"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H38N2O6",
        "id": "cpd23350",
        "inchikey": "NPUAGQSOGDMMPN-ASYSIKHBSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "bismorphine B",
        "notes": [
            "GC"
        ],
        "pka": "1:37:13.48;1:38:14.08;1:39:9.93",
        "pkb": "1:35:9.21;1:36:8.57;1:37:-3.33;1:38:-3.33;1:39:-5.14;1:40:-4.37;1:41:-5.22;1:42:-5.80",
        "smiles": "C[N@@H+]1CC[C@]23c4c5ccc(Oc6cc(O)c7c8c6C[C@@H]6C9C=CC(O)C(O7)[C@]89CC[N@H+]6C)c4OC2C(O)C=CC3[C@H]1C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxypyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxypyridine",
            "MetaCyc: CPD-12318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.82,
        "deltagerr": 0.66,
        "formula": "C5H5NO",
        "id": "cpd23351",
        "inchikey": "GRFNBEZIAWKNCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "3-hydroxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.16",
        "pkb": "1:6:5.26;1:7:-5.36",
        "smiles": "Oc1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "enterocin",
        "abstract_compound": null,
        "aliases": [
            "Name: enterocin; vulgamycin",
            "MetaCyc: CPD-12319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H20O10",
        "id": "cpd23352",
        "inchikey": "CTBBEXWJRAPJIZ-VKMWXFLYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "enterocin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.46;1:25:13.87;1:27:14.48;1:28:13.00;1:29:10.85",
        "pkb": "1:23:-7.30;1:25:-3.68;1:27:-3.73;1:28:-3.75;1:29:-4.60;1:30:-4.83",
        "smiles": "COc1cc([C@H]2[C@@]3(O)C(O)[C@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "orcein",
        "abstract_compound": null,
        "aliases": [
            "Name: orcein; pacein",
            "MetaCyc: CPD-12326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.04,
        "deltagerr": 5.3,
        "formula": "C28H24N2O7",
        "id": "cpd23353",
        "inchikey": "VPEASJIRGSVXBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "orcein",
        "notes": [
            "GC"
        ],
        "pka": "1:29:17.41;1:30:18.14;1:31:10.74;1:32:11.32;1:33:9.10;1:34:9.68",
        "pkb": "1:29:-2.36;1:30:-2.36;1:31:-5.93;1:32:-5.93;1:33:-6.18;1:34:-6.18;1:35:-7.30;1:37:-5.33",
        "smiles": "CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=c2oc3c(c21)C(C)=C(Nc1c(C)cc(O)cc1O)C(=O)C=3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-cyanopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-cyanopropane; butyronitrile; n-butyronitrile; n-propyl cyanide; propyl cyanide",
            "MetaCyc: CPD-12327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.09,
        "deltagerr": 4.93,
        "formula": "C4H7N",
        "id": "cpd23354",
        "inchikey": "KVNRLNFWIYMESJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 69.0,
        "name": "1-cyanopropane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fumigaclavine A",
        "abstract_compound": null,
        "aliases": [
            "Name: fumigaclavine A; isofumigaclavine A",
            "MetaCyc: CPD-12329"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23N2O2",
        "id": "cpd23355",
        "inchikey": "GJSSYQDXZLZOLR-VYNPUPGOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "fumigaclavine A",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.05",
        "pkb": "1:14:8.50;1:21:-7.10",
        "smiles": "CC(=O)O[C@@H]1C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fumigaclavine B",
        "abstract_compound": null,
        "aliases": [
            "Name: fumigaclavine B",
            "MetaCyc: CPD-12330"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N2O",
        "id": "cpd23356",
        "inchikey": "JUXRVSRUBIFVKE-WDNARXHASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "fumigaclavine B",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.35;1:19:14.48",
        "pkb": "1:14:8.46;1:19:-3.03",
        "smiles": "C[C@@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(c34)C2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA9 methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: GA9 methyl ester; MeGA9; carboxymethyl GA9; gibberellin A9 methyl ester; methyl GA9; methyl gibberellin A9",
            "AraCyc: CPD-12331",
            "MetaCyc: CPD-12331",
            "PlantCyc: CPD-12331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd23357",
        "inchikey": "GKRMJALKMNRHGF-JWXRWZCYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "GA9 methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-6.80;1:22:-7.41",
        "smiles": "C=C1C[C@]23C[C@@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA4",
        "abstract_compound": null,
        "aliases": [
            "Name: GA4; MeGA4; carboxymethyl gibberellin A4; gibberellin A4 methyl ester; methyl GA4; methyl gibberellin A4",
            "AraCyc: CPD-12332",
            "DF_Athaliana: CPD1F-137",
            "MetaCyc: CPD-12332",
            "PlantCyc: CPD-12332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd23358",
        "inchikey": "XBDTWBSMNXMGIJ-MJYSTZQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "GA4",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.44",
        "pkb": "1:21:-3.04;1:22:-6.81;1:23:-7.42",
        "smiles": "C=C1C[C@]23C[C@@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA20 methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: GA20 methyl ester; MeGA20; carboxymethyl GA20; gibberellin A20 methyl ester; methyl GA20; methyl gibberellin A20",
            "AraCyc: CPD-12333",
            "MetaCyc: CPD-12333",
            "PlantCyc: CPD-12333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd23359",
        "inchikey": "SXJSUTBDMIRVGQ-QPLUWCFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "GA20 methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:23:19.33",
        "pkb": "1:21:-6.80;1:22:-7.41;1:23:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fumigaclavine C",
        "abstract_compound": null,
        "aliases": [
            "Name: fumigaclavine C",
            "MetaCyc: CPD-12338"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N2O2",
        "id": "cpd23360",
        "inchikey": "OSICWVVWEXKSBD-XINZZLORSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "fumigaclavine C",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.45",
        "pkb": "1:14:8.39;1:21:-7.10",
        "smiles": "C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1C3[C@@H](OC(C)=O)[C@H](C)C[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-alpha-D-heptose",
        "abstract_compound": null,
        "aliases": [
            "Name: D-alpha-D-heptose; D-glycero-alpha-D-manno-heptose",
            "MetaCyc: CPD-12339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.91,
        "deltagerr": 0.31,
        "formula": "C7H14O7",
        "id": "cpd23361",
        "inchikey": "BGWQRWREUZVRGI-QQABCQGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "D-alpha-D-heptose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.63;1:9:12.60;1:10:14.84;1:11:13.26;1:12:13.83;1:13:11.29",
        "pkb": "1:8:-2.97;1:9:-3.52;1:10:-3.68;1:11:-3.65;1:12:-3.94;1:13:-4.39;1:14:-4.39",
        "smiles": "OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-12345",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12345",
            "MaizeCyc: CPD-12345",
            "MetaCyc: CPD-12345"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H43N10O15P2R2",
        "id": "cpd23362",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12345",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.38;1:42:12.05;1:46:1.85;1:48:2.28",
        "pkb": "1:29:7.16;1:32:4.93;1:33:-7.46;1:34:-1.05;1:42:-4.18",
        "smiles": "*[NH2+][C@@H](CC1=NC(CC[C@@H](C(N)=O)[N+](C)(C)C)[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-dimethoxy-2-[(8'Z,11'Z)-8',11',14'-pentadecatriene]resorcinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-dimethoxy-2-[(8'Z,11'Z)-8',11',14'-pentadecatriene]resorcinol; methoxydihydrosorgoleone",
            "MetaCyc: CPD-12348",
            "PlantCyc: CPD-12348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 299.84,
        "deltagerr": 2.37,
        "formula": "C23H34O3",
        "id": "cpd23363",
        "inchikey": "XQMKMAVTAIVPEY-HZJYTTRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.0,
        "name": "4,6-dimethoxy-2-[(8'Z,11'Z)-8',11',14'-pentadecatriene]resorcinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:10.71",
        "pkb": "1:24:-5.02;1:25:-4.56;1:26:-5.19",
        "smiles": "C=CC/C=C\\C/C=C\\CCCCCCCc1cc(OC)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-keto-3-deoxy-L-galactonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Dehydro-3-deoxy-L-galactonate; 2-Keto-3-deoxy-L-galactonate; 2-dehydro-3-deoxy-L-galactonate; 2-keto-3-deoxy-L-galactonate; 2-keto-3-deoxy-L-galactonic acid; 3-deoxy-L-threo-hex-2-ulosonate; 3-deoxy-L-threo-hex-2-ulosonic acid; L-threo-3-Deoxy-hexulosonate; L-threo-3-deoxy-hexulosonate",
            "KEGG: C20680",
            "MetaCyc: CPD-12349"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.71,
        "deltagerr": 0.25,
        "formula": "C6H9O6",
        "id": "cpd23364",
        "inchikey": "WPAMZTWLKIDIOP-UCORVYFPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "2-keto-3-deoxy-L-galactonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.80;1:8:2.91;1:11:14.74;1:12:13.30",
        "pkb": "1:1:-2.97;1:10:-9.71;1:11:-3.27;1:12:-3.49",
        "smiles": "O=C([O-])C(=O)C[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA34 methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: GA34 methyl ester; MeGA34; gibberellin A34 methyl ester; methyl GA34; methyl gibberellin A34",
            "AraCyc: CPD-12350",
            "MetaCyc: CPD-12350",
            "PlantCyc: CPD-12350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O6",
        "id": "cpd23365",
        "inchikey": "KWOJOQRTFRJBKX-WRLHIJJLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "GA34 methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.01;1:22:13.40",
        "pkb": "1:21:-3.20;1:22:-3.45;1:23:-6.81;1:24:-7.42",
        "smiles": "C=C1C[C@]23C[C@@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha, 17-epoxy GA4",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha, 17-epoxy GA4; 16alpha, 17-epoxy gibberellin A4; 16alpha,17-epoxy GA4; 16alpha,17-epoxy gibberellin A4",
            "AraCyc: CPD-12351",
            "CornCyc: CPD-12351",
            "MetaCyc: CPD-12351",
            "PlantCyc: CPD-12351"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O6",
        "id": "cpd23366",
        "inchikey": "OQDMPMCCAJSZHB-HNLDKNSESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "16alpha, 17-epoxy GA4",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.45;1:21:4.14",
        "pkb": "1:20:-3.04;1:23:-7.16;1:24:-4.20",
        "smiles": "C[C@]12C(=O)OC3(CC[C@@H]1O)[C@@H]1CC[C@H]4C[C@]1(C[C@]41CO1)[C@@H](C(=O)[O-])[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-DMA L-abrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(methylaminio)-3-[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate; 4-(3-Methylbut-2-enyl)-L-abrine; 4-(3-methylbut-2-enyl)-L-abrine; 4-DMA L-abrine; 4-Dimethylallyl-L-abrine; 4-dimethylallyl-L-abrine",
            "KEGG: C20410",
            "MetaCyc: CPD-12352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 216.26,
        "deltagerr": 1.7,
        "formula": "C17H22N2O2",
        "id": "cpd23367",
        "inchikey": "QQMWUGXCTSAHLX-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "4-DMA L-abrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.09;1:17:1.94",
        "pkb": "1:15:10.64",
        "smiles": "C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha, 17-epoxy GA12",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha, 17-epoxy GA12; 16alpha, 17-epoxy gibberellin A12",
            "AraCyc: CPD-12353",
            "CornCyc: CPD-12353",
            "MetaCyc: CPD-12353",
            "PlantCyc: CPD-12353"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd23368",
        "inchikey": "HURSLIFUDKOZCY-PADZWSNGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "16alpha, 17-epoxy GA12",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.72;1:23:4.05",
        "pkb": "1:25:-4.20",
        "smiles": "C[C@@]12CCC[C@@](C)(C(=O)[O-])C1[C@H](C(=O)[O-])[C@@]13C[C@H](CCC21)[C@@]1(CO1)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha, 17-epoxy GA9",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha, 17-epoxy GA9; 16alpha, 17-epoxy gibberellin A9",
            "AraCyc: CPD-12354",
            "CornCyc: CPD-12354",
            "MetaCyc: CPD-12354",
            "PlantCyc: CPD-12354"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O5",
        "id": "cpd23369",
        "inchikey": "PXYCXLNQKAEBRB-KMIYMXOZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "16alpha, 17-epoxy GA9",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.23",
        "pkb": "1:22:-7.13;1:23:-4.20",
        "smiles": "C[C@@]12CCCC3(OC1=O)[C@@H]2[C@H](C(=O)[O-])[C@@]12C[C@H](CC[C@@H]31)[C@@]1(CO1)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16, 17-dihydro-16alpha, 17-dihydroxy GA4",
        "abstract_compound": null,
        "aliases": [
            "Name: 16, 17-dihydro-16alpha, 17-dihydroxy GA4; 16, 17-dihydro-16alpha, 17-dihydroxy gibberellin A4; 16,17-dihydro-16alpha,17-dihydroxy GA4; 16,17-dihydro-16alpha,17-dihydroxy gibberellin A4; 16alpha, 17-[OH]2 GA4; 16alpha, 17-[OH]2 gibberellin A4",
            "AraCyc: CPD-12355",
            "CornCyc: CPD-12355",
            "MetaCyc: CPD-12355",
            "PlantCyc: CPD-12355"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25O7",
        "id": "cpd23370",
        "inchikey": "PXILXJZAZQLESA-HNLDKNSESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "16, 17-dihydro-16alpha, 17-dihydroxy GA4",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.37;1:21:14.46;1:22:4.14;1:25:13.62",
        "pkb": "1:20:-3.08;1:21:-3.04;1:24:-7.16;1:25:-3.33",
        "smiles": "C[C@]12C(=O)OC3(CC[C@@H]1O)[C@@H]1CC[C@H]4C[C@]1(C[C@]4(O)CO)[C@@H](C(=O)[O-])[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chanoclavin",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-6-aminium; chanoclavin; chanoclavine 1; chanoclavine-I; isochanoclavin",
            "MetaCyc: CPD-12356"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N2O",
        "id": "cpd23371",
        "inchikey": "SAHHMCVYMGARBT-HEESEWQSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "chanoclavin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:17.06;1:19:15.16",
        "pkb": "1:17:10.34;1:19:-2.73",
        "smiles": "C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\\C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ergoline-8-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: ergoline-8-carboxylic acid; paspalate; paspalic acid",
            "MetaCyc: CPD-12359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H16N2O2",
        "id": "cpd23372",
        "inchikey": "RJNCJTROKRDRBW-TZMCWYRMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "ergoline-8-carboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:17.05;1:19:3.60",
        "pkb": "1:18:8.31",
        "smiles": "C[NH+]1CC(C(=O)[O-])=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16, 17-dihydro-16alpha, 17-dihydroxy GA12",
        "abstract_compound": null,
        "aliases": [
            "Name: 16, 17-dihydro-16alpha, 17-dihydroxy GA12; 16, 17-dihydro-16alpha, 17-dihydroxy gibberellin A12; 16,17-dihydro-16alpha,17-dihydroxy gibberellin A12; 16alpha, 17-[OH]2 GA12; 16alpha, 17-[OH]2 gibberellin A12",
            "AraCyc: CPD-12360",
            "CornCyc: CPD-12360",
            "MetaCyc: CPD-12360",
            "PlantCyc: CPD-12360"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O6",
        "id": "cpd23373",
        "inchikey": "BOUZNRKTKNKATH-PADZWSNGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "16, 17-dihydro-16alpha, 17-dihydroxy GA12",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.31;1:22:4.71;1:25:4.05;1:26:13.69",
        "pkb": "1:21:-3.08;1:26:-3.33",
        "smiles": "C[C@@]12CCC[C@@](C)(C(=O)[O-])C1[C@H](C(=O)[O-])[C@@]13C[C@H](CCC21)[C@@](O)(CO)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16, 17-dihydro-16alpha, 17-dihydroxy GA9",
        "abstract_compound": null,
        "aliases": [
            "Name: 16, 17-dihydro-16alpha, 17-dihydroxy GA9; 16, 17-dihydro-16alpha, 17-dihydroxy gibberellin A9; 16alpha, 17-[OH]2 GA9; 16alpha, 17-[OH]2 gibberellin A9",
            "AraCyc: CPD-12362",
            "CornCyc: CPD-12362",
            "MetaCyc: CPD-12362",
            "PlantCyc: CPD-12362"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H25O6",
        "id": "cpd23374",
        "inchikey": "OXEMPUBMLFVGQQ-KMIYMXOZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "16, 17-dihydro-16alpha, 17-dihydroxy GA9",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.31;1:21:4.23;1:24:13.69",
        "pkb": "1:20:-3.08;1:23:-7.13;1:24:-3.33",
        "smiles": "C[C@@]12CCCC3(OC1=O)[C@@H]2[C@H](C(=O)[O-])[C@@]12C[C@H](CC[C@@H]31)[C@@](O)(CO)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-oxo-GTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-oxo-GTP; 8-oxo-guanosine-triphosphate",
            "AraCyc: CPD-12366",
            "CornCyc: CPD-12366",
            "EcoCyc: CPD-12366",
            "MetaCyc: CPD-12366",
            "PlantCyc: CPD-12366"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -787.5,
        "deltagerr": 2.91,
        "formula": "C10H12N5O15P3",
        "id": "cpd23375",
        "inchikey": "JCHLKIQZUXYLPW-UMMCILCDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "8-oxo-GTP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.67;1:14:9.21;1:16:14.08;1:17:12.64;1:21:2.53;1:22:7.08;1:23:3.30;1:25:0.90",
        "pkb": "1:16:-3.66;1:17:-3.79",
        "smiles": "Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-oxo-GMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-oxo-GMP; 8-oxo-guanosine monophosphate",
            "AraCyc: CPD-12367",
            "MetaCyc: CPD-12367",
            "PlantCyc: CPD-12367",
            "PoplarCyc: CPD-12367"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -371.5,
        "deltagerr": 2.9,
        "formula": "C10H12N5O9P",
        "id": "cpd23376",
        "inchikey": "MDSQIQSLWQTQDK-UMMCILCDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "8-oxo-GMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.37;1:14:9.20;1:16:14.08;1:17:12.64;1:20:1.10;1:22:6.22",
        "pkb": "1:11:-5.67;1:13:1.84;1:16:-3.66;1:17:-3.79",
        "smiles": "Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9'-cis-neurosporene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9'-cis-neurosporene",
            "AraCyc: CPD-12368",
            "CornCyc: CPD-12368",
            "MaizeCyc: CPD-12368",
            "MetaCyc: CPD-12368",
            "PlantCyc: CPD-12368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 841.59,
        "deltagerr": 5.26,
        "formula": "C40H58",
        "id": "cpd23377",
        "inchikey": "ATCICVFRSJQYDV-NMDVFZMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.0,
        "name": "9'-cis-neurosporene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7',9'-cis-lycopene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7',9'-cis-lycopene",
            "AraCyc: CPD-12371",
            "CornCyc: CPD-12371",
            "MaizeCyc: CPD-12371",
            "MetaCyc: CPD-12371",
            "PlantCyc: CPD-12371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 840.6,
        "deltagerr": 5.45,
        "formula": "C40H56",
        "id": "cpd23378",
        "inchikey": "OAIJSZIZWZSQBC-HBJBWGLZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "7',9'-cis-lycopene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylthiourea",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylthiourea",
            "MetaCyc: CPD-12376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23379",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-phenylthiourea",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-12378",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12378",
            "CornCyc: CPD-12378",
            "MetaCyc: CPD-12378",
            "PlantCyc: CPD-12378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23380",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12378",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pheomelanin",
        "abstract_compound": null,
        "aliases": [
            "Name: pheomelanin",
            "MetaCyc: CPD-12380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23381",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "pheomelanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-oxo-7,8-dihydro-2'-deoxyguanosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-oxo-7,8-dihydro-2'-deoxyguanosine; 8-oxo-7-hydrodeoxyguanosine; 8-oxo-dG; 8-oxo-deoxyguanosine; guanosine, 2'-deoxy-7,8-dihydro-8-oxo-",
            "MetaCyc: CPD-12381",
            "PlantCyc: CPD-12381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.16,
        "deltagerr": 2.85,
        "formula": "C10H13N5O5",
        "id": "cpd23382",
        "inchikey": "HCAJQHYUCKICQH-VPENINKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "8-oxo-7,8-dihydro-2'-deoxyguanosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.34;1:14:9.21;1:16:14.79;1:17:13.91",
        "pkb": "1:11:-5.77;1:13:2.04;1:16:-2.98;1:17:-3.24;1:20:-4.45",
        "smiles": "Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylacetonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-aci-nitro-2-phenylethane; 2-phenylacetonitrile oxide; phenylacetonitrile oxide",
            "AraCyc: CPD-12383",
            "MetaCyc: CPD-12383",
            "PlantCyc: CPD-12383"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8NO2",
        "id": "cpd23383",
        "inchikey": "SZJBTJJIJPNWMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "2-phenylacetonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.16",
        "pkb": "1:10:-7.54",
        "smiles": "[O-][N+]([O-])=CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-[(Z)-Phenylacetohydroximoyl]-L-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1-(glutathion-S-yl)-N-hydroxy-2-phenylethan-1-imine; S-[(Z)-Phenylacetohydroximoyl]-L-glutathione; phenylacetohydroximoyl-glutathione",
            "AraCyc: CPD-12384",
            "CornCyc: CPD-12384",
            "MetaCyc: CPD-12384",
            "PlantCyc: CPD-12384"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.92,
        "deltagerr": 3.65,
        "formula": "C18H23N4O7S",
        "id": "cpd23384",
        "inchikey": "DMZSTCRTOPLDAY-XUJJJAFJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "S-[(Z)-Phenylacetohydroximoyl]-L-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.77;1:21:12.57;1:25:3.49;1:28:1.87;1:29:9.01",
        "pkb": "1:19:9.61;1:22:1.02",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(Cc1ccccc1)=N\\O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(S-(Z)-phenylacetohydroximoyl)-L-cysteinyl]glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-1-(L-cysteinyglycin-S-yl)-N-hydroxy-2-phenylethan-1-imine; N-[(S-(Z)-phenylacetohydroximoyl)-L-cysteinyl]glycine; phenylacetohydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12385",
            "CornCyc: CPD-12385",
            "MetaCyc: CPD-12385",
            "PlantCyc: CPD-12385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.94,
        "deltagerr": 3.45,
        "formula": "C13H17N3O4S",
        "id": "cpd23385",
        "inchikey": "FRNQPMDCZLCKPZ-WSJCWXPMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "N-[(S-(Z)-phenylacetohydroximoyl)-L-cysteinyl]glycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:14.31;1:17:3.21;1:20:9.42",
        "pkb": "1:14:7.92;1:16:1.12;1:19:-5.19",
        "smiles": "[NH3+][C@@H](CS/C(Cc1ccccc1)=N\\O)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-acetonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-hydroxy[2-(1H-indol-3-yl)ethylidene]oxidoazanium; 1-(1H-indol-3-yl)-2-aci-nitroethane; indole-3-acetonitrile oxide",
            "AraCyc: CPD-12386",
            "MetaCyc: CPD-12386",
            "PlantCyc: CPD-12386"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9N2O2",
        "id": "cpd23386",
        "inchikey": "NQEXWLFOCGZKAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "indole-3-acetonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.19;1:13:4.15",
        "pkb": "1:13:-7.55",
        "smiles": "[O-][N+]([O-])=CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-acetohydroximoyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-2-(1H-indol-3-yl)ethan-1-imine; indole-3-acetohydroximoyl-glutathione",
            "AraCyc: CPD-12387",
            "MetaCyc: CPD-12387",
            "PlantCyc: CPD-12387"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -161.87,
        "deltagerr": 3.89,
        "formula": "C20H24N5O7S",
        "id": "cpd23387",
        "inchikey": "RAKAOQJZHXOSHL-FZRQNGHYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "indole-3-acetohydroximoyl-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.32;1:23:14.64;1:24:12.60;1:28:3.46;1:31:1.89;1:32:9.63",
        "pkb": "1:21:9.03;1:25:1.09",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(Cc1c[nH]c2ccccc12)=N/O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-acetohydroximoyl-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-2-(1H-indol-3-yl)ethan-1-imine; indole-3-acetohydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12388",
            "MetaCyc: CPD-12388",
            "PlantCyc: CPD-12388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.89,
        "deltagerr": 3.7,
        "formula": "C15H18N4O4S",
        "id": "cpd23388",
        "inchikey": "PQEHILHGDWJAOT-YODGCNRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "indole-3-acetohydroximoyl-cysteinylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:15.23;1:18:14.26;1:20:3.18;1:23:9.46",
        "pkb": "1:16:7.93;1:19:1.22;1:22:-5.20",
        "smiles": "[NH3+][C@@H](CS/C(Cc1c[nH]c2ccccc12)=N/O)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylthiobutanonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)-4-aci-nitrobutane; 4-(methylsulfanyl)butan-1-ylideneazinate; 4-methylthiobutanonitrile oxide",
            "AraCyc: CPD-12389",
            "MetaCyc: CPD-12389",
            "PlantCyc: CPD-12389"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10NO2S",
        "id": "cpd23389",
        "inchikey": "SJUKAEKKQBVJCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "4-methylthiobutanonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.64",
        "pkb": "1:7:-7.44",
        "smiles": "CSCCCC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylthiobutylhydroximoyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-omega-(methylsulfanyl)butan-1-imine; 4-methylthiobutylhydroximoyl-glutathione",
            "AraCyc: CPD-12390",
            "MetaCyc: CPD-12390",
            "PlantCyc: CPD-12390"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -211.16,
        "deltagerr": 3.82,
        "formula": "C15H25N4O7S2",
        "id": "cpd23390",
        "inchikey": "MZIFZNVMGWJZJS-VLYKUNOGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "4-methylthiobutylhydroximoyl-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.71;1:18:12.60;1:21:3.47;1:25:1.90;1:26:9.81",
        "pkb": "1:16:9.15;1:19:1.13",
        "smiles": "CSCCC/C(=N\\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylthiobutylhydroximoyl-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-omega-(methylsulfanyl)butan-1-imine; 4-methylthiobutylhydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12391",
            "MetaCyc: CPD-12391",
            "PlantCyc: CPD-12391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.18,
        "deltagerr": 3.61,
        "formula": "C10H19N3O4S2",
        "id": "cpd23391",
        "inchikey": "CRFBBNBNLWWNBP-AXGKHFFLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "4-methylthiobutylhydroximoyl-cysteinylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.24;1:14:3.18;1:17:9.77",
        "pkb": "1:11:7.94;1:13:1.28;1:16:-5.18",
        "smiles": "CSCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylthiopentanonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)-5-aci-nitropentane; 5-(methylsulfanyl)pentan-1-ylideneazinate; 5-methylthiopentanonitrile oxide",
            "AraCyc: CPD-12392",
            "MetaCyc: CPD-12392",
            "PlantCyc: CPD-12392"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO2S",
        "id": "cpd23392",
        "inchikey": "MBAIKTPEDGPEAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "5-methylthiopentanonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:4.89",
        "pkb": "1:8:-7.22",
        "smiles": "CSCCCCC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylthiopentylhydroximoyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-omega-(methylsulfanyl)pentan-1-imine; 5-methylthiopentylhydroximoyl-glutathione",
            "AraCyc: CPD-12393",
            "MetaCyc: CPD-12393",
            "PlantCyc: CPD-12393"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -209.54,
        "deltagerr": 3.84,
        "formula": "C16H27N4O7S2",
        "id": "cpd23393",
        "inchikey": "YQUHLDHXDRTWFY-BOVADZLKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "5-methylthiopentylhydroximoyl-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.79;1:19:12.53;1:22:3.47;1:26:1.91;1:27:10.00",
        "pkb": "1:17:9.21;1:20:1.17",
        "smiles": "CSCCCC/C(=N\\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylthiopentylhydroximoyl-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-omega-(methylsulfanyl)pentan-1-imine; 5-methylthiopentylhydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12394",
            "MetaCyc: CPD-12394",
            "PlantCyc: CPD-12394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 3.62,
        "formula": "C11H21N3O4S2",
        "id": "cpd23394",
        "inchikey": "FPKWDSJLQYQAEF-UEFOHQGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "5-methylthiopentylhydroximoyl-cysteinylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.36;1:15:3.18;1:18:10.02",
        "pkb": "1:12:7.95;1:14:1.34;1:17:-5.19",
        "smiles": "CSCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylthiohexanonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)-6-aci-nitrohexane; 6-(methylsulfanyl)hexan-1-ylideneazinate; 6-methylthiohexanonitrile oxide",
            "AraCyc: CPD-12395",
            "MetaCyc: CPD-12395",
            "PlantCyc: CPD-12395"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14NO2S",
        "id": "cpd23395",
        "inchikey": "QLWZCKIPVLDZIG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "6-methylthiohexanonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:4.92",
        "pkb": "1:9:-7.21",
        "smiles": "CSCCCCCC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylthiohexylhydroximoyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-omega-(methylsulfanyl)hexan-1-imine; 6-methylthiohexylhydroximoyl-glutathione",
            "AraCyc: CPD-12396",
            "MetaCyc: CPD-12396",
            "PlantCyc: CPD-12396"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -207.92,
        "deltagerr": 3.85,
        "formula": "C17H29N4O7S2",
        "id": "cpd23396",
        "inchikey": "QUHKCUMRZNSHRI-VSDCOVJQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "6-methylthiohexylhydroximoyl-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.78;1:20:12.60;1:23:3.47;1:27:1.92;1:28:10.03",
        "pkb": "1:18:9.22;1:21:1.20",
        "smiles": "CSCCCCC/C(=N\\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylthiohexylhydroximoyl-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-omega-(methylsulfanyl)hexan-1-imine; 6-methylthiohexylhydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12397",
            "MetaCyc: CPD-12397",
            "PlantCyc: CPD-12397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.94,
        "deltagerr": 3.64,
        "formula": "C12H23N3O4S2",
        "id": "cpd23397",
        "inchikey": "NNTFOZKQHHVOHU-JLBUCRLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "6-methylthiohexylhydroximoyl-cysteinylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.34;1:16:3.18;1:19:10.06",
        "pkb": "1:13:7.95;1:15:1.39;1:18:-5.19",
        "smiles": "CSCCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methylthioheptanonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)-7-aci-nitroheptane; 7-(methylsulfanyl)heptan-1-ylideneazinate; 7-methylthioheptanonitrile oxide",
            "AraCyc: CPD-12398",
            "MetaCyc: CPD-12398",
            "PlantCyc: CPD-12398"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO2S",
        "id": "cpd23398",
        "inchikey": "BVOITGLZWZHCBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "7-methylthioheptanonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.69",
        "pkb": "1:10:-7.31",
        "smiles": "CSCCCCCCC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methylthioheptylhydroximoyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-omega-(methylsulfanyl)heptan-1-imine; 7-methylthioheptylhydroximoyl-glutathione",
            "AraCyc: CPD-12399",
            "MetaCyc: CPD-12399",
            "PlantCyc: CPD-12399"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -206.3,
        "deltagerr": 3.87,
        "formula": "C18H31N4O7S2",
        "id": "cpd23399",
        "inchikey": "JOFREYGWDGCQDK-ZBXZNTBBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "7-methylthioheptylhydroximoyl-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.78;1:21:12.59;1:24:3.47;1:28:1.93;1:29:9.98",
        "pkb": "1:19:9.21;1:22:1.23",
        "smiles": "CSCCCCCC/C(=N\\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methylthioheptylhydroximoyl-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-omega-(methylsulfanyl)heptan-1-imine; 7-methylthioheptylhydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12400",
            "MetaCyc: CPD-12400",
            "PlantCyc: CPD-12400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.32,
        "deltagerr": 3.65,
        "formula": "C13H25N3O4S2",
        "id": "cpd23400",
        "inchikey": "OLIVGXOVIZTTSI-ADHQNKHFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "7-methylthioheptylhydroximoyl-cysteinylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:14.34;1:17:3.19;1:20:9.97",
        "pkb": "1:14:7.94;1:16:1.44;1:19:-5.19",
        "smiles": "CSCCCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylthiooctanonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)-8-aci-nitrooctane; 8-(methylsulfanyl)octan-1-ylideneazinate; 8-methylthiooctanonitrile oxide",
            "AraCyc: CPD-12401",
            "MetaCyc: CPD-12401",
            "PlantCyc: CPD-12401"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18NO2S",
        "id": "cpd23401",
        "inchikey": "DDRLDHKRMGHCBX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "8-methylthiooctanonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.86",
        "pkb": "1:11:-7.24",
        "smiles": "CSCCCCCCCC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylthiooctylhydroximoyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-omega-(methylsulfanyl)octan-1-imine; 8-methylthiooctylhydroximoyl-glutathione",
            "AraCyc: CPD-12402",
            "MetaCyc: CPD-12402",
            "PlantCyc: CPD-12402"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.68,
        "deltagerr": 3.89,
        "formula": "C19H33N4O7S2",
        "id": "cpd23402",
        "inchikey": "BTIMTMCNIPNGRC-BMSRQDKOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "8-methylthiooctylhydroximoyl-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.78;1:22:12.59;1:25:3.47;1:29:1.91;1:30:10.03",
        "pkb": "1:20:9.22;1:23:1.18",
        "smiles": "CSCCCCCCC/C(=N\\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylthiooctylhydroximoyl-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-omega-(methylsulfanyl)octan-1-imine; 8-methylthiooctylhydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12403",
            "MetaCyc: CPD-12403",
            "PlantCyc: CPD-12403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.7,
        "deltagerr": 3.67,
        "formula": "C14H27N3O4S2",
        "id": "cpd23403",
        "inchikey": "AFUUQIYPOMVOTN-GBTTUNCCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "8-methylthiooctylhydroximoyl-cysteinylglycine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.34;1:18:3.18;1:21:10.06",
        "pkb": "1:15:7.95;1:17:1.34;1:20:-5.20",
        "smiles": "CSCCCCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-methylthiononanonitrile oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)-9-aci-nitrononane; 9-(methylsulfanyl)nonan-1-ylideneazinate; 9-methylthiononanonitrile oxide",
            "AraCyc: CPD-12404",
            "MetaCyc: CPD-12404",
            "PlantCyc: CPD-12404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H20NO2S",
        "id": "cpd23404",
        "inchikey": "FGKUJYZOARTQBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "9-methylthiononanonitrile oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:12:4.87",
        "pkb": "1:12:-7.23",
        "smiles": "CSCCCCCCCCC=[N+]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-methylthiononylhydroximoyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-omega-(methylsulfanyl)nonan-1-imine; 9-methylthiononylhydroximoyl-glutathione",
            "AraCyc: CPD-12405",
            "MetaCyc: CPD-12405",
            "PlantCyc: CPD-12405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -203.06,
        "deltagerr": 3.91,
        "formula": "C20H35N4O7S2",
        "id": "cpd23405",
        "inchikey": "GPZLPQNMTKAECU-KWBVRPRRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "9-methylthiononylhydroximoyl-glutathione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.78;1:23:12.59;1:26:3.47;1:30:1.94;1:31:10.03",
        "pkb": "1:21:9.22;1:24:1.23",
        "smiles": "CSCCCCCCCC/C(=N\\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-methylthiononylhydroximoyl-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-omega-(methylsulfanyl)nonan-1-imine; 9-methylthiononylhydroximoyl-cysteinylglycine",
            "AraCyc: CPD-12406",
            "MetaCyc: CPD-12406",
            "PlantCyc: CPD-12406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.08,
        "deltagerr": 3.69,
        "formula": "C15H29N3O4S2",
        "id": "cpd23406",
        "inchikey": "XYOACNDOMQSCCR-DHPZXVACSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "9-methylthiononylhydroximoyl-cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.34;1:19:3.19;1:22:10.05",
        "pkb": "1:16:7.95;1:18:1.44;1:21:-5.20",
        "smiles": "CSCCCCCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol; 5,6,5',6'-tetrahydroxy-2,2'-biindolyl",
            "MetaCyc: CPD-12408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.67,
        "deltagerr": 3.14,
        "formula": "C16H12N2O4",
        "id": "cpd23407",
        "inchikey": "JOKGEXDXSDUJIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "2-(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.59;1:18:17.78;1:19:12.31;1:20:9.01;1:21:8.41;1:22:11.70",
        "pkb": "1:19:-6.33;1:20:-6.33;1:21:-6.37;1:22:-6.37",
        "smiles": "Oc1cc2cc(-c3cc4cc(O)c(O)cc4[nH]3)[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol",
            "MetaCyc: CPD-12409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.66,
        "deltagerr": 3.14,
        "formula": "C16H12N2O4",
        "id": "cpd23408",
        "inchikey": "KXVRIZRVTJPCMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "2-(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:18.34;1:18:17.03;1:19:11.57;1:20:8.94;1:21:8.32;1:22:12.21",
        "pkb": "1:19:-6.33;1:20:-6.37;1:21:-6.39;1:22:-6.46",
        "smiles": "Oc1cc2cc(-c3c(O)c(O)cc4[nH]ccc34)[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-bis(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-bis(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol",
            "MetaCyc: CPD-12410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.06,
        "deltagerr": 4.79,
        "formula": "C24H17N3O6",
        "id": "cpd23409",
        "inchikey": "LFWNBKANHCZNAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "2,4-bis(5,6-dihydroxy-1H-indol-2-yl)-1H-indole-5,6-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:17.26;1:27:16.54;1:28:11.43;1:29:11.92;1:30:8.65;1:31:9.13;1:32:8.16;1:33:12.42",
        "pkb": "1:28:-6.33;1:29:-6.33;1:30:-6.37;1:31:-6.37;1:32:-6.39;1:33:-6.46",
        "smiles": "Oc1cc2cc(-c3cc4c(-c5cc6cc(O)c(O)cc6[nH]5)c(O)c(O)cc4[nH]3)[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
            "MetaCyc: CPD-12411"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -155.67,
        "deltagerr": 3.35,
        "formula": "C18H10N2O8",
        "id": "cpd23410",
        "inchikey": "FXOYAOLSFLTAPO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "4-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.14;1:20:17.75;1:21:11.35;1:22:8.87;1:23:7.46;1:24:14.63;1:26:3.30;1:28:3.90",
        "pkb": "1:21:-6.39;1:22:-6.39;1:23:-6.46;1:24:-6.46",
        "smiles": "O=C([O-])c1cc2c(-c3c(O)c(O)cc4[nH]c(C(=O)[O-])cc34)c(O)c(O)cc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
            "MetaCyc: CPD-12412"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -155.92,
        "deltagerr": 3.35,
        "formula": "C18H10N2O8",
        "id": "cpd23411",
        "inchikey": "MTPMCBLEYQKBMW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "7-(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.63;1:20:16.96;1:21:11.87;1:22:11.21;1:23:8.22;1:24:7.41;1:26:3.90;1:28:3.30",
        "pkb": "1:21:-6.35;1:22:-6.39;1:23:-6.46;1:24:-6.49",
        "smiles": "O=C([O-])c1cc2c(-c3c(O)c(O)cc4cc(C(=O)[O-])[nH]c34)c(O)c(O)cc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,7-bis(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,7-bis(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
            "MetaCyc: CPD-12413"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -261.91,
        "deltagerr": 5.98,
        "formula": "C27H13N3O12",
        "id": "cpd23412",
        "inchikey": "YHAOEFXVWLWZML-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "4,7-bis(2-carboxylato-5,6-dihydroxy-1H-indol-4-yl)-5,6-dihydroxy-1H-indole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:11.41;1:33:8.48;1:34:7.77;1:35:13.25;1:36:7.06;1:38:4.08;1:40:3.60;1:42:3.13",
        "pkb": "1:32:-6.39;1:33:-6.46;1:34:-6.46;1:35:-6.47;1:36:-6.51",
        "smiles": "O=C([O-])c1cc2c(-c3c(O)c([O-])c(-c4c(O)c(O)cc5[nH]c(C(=O)[O-])cc45)c4[nH]c(C(=O)[O-])cc34)c(O)c(O)cc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol",
            "MetaCyc: CPD-12414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.66,
        "deltagerr": 3.14,
        "formula": "C16H12N2O4",
        "id": "cpd23413",
        "inchikey": "ZRACRUXIUBFFQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:18.25;1:18:16.92;1:19:11.60;1:20:8.95;1:21:12.22;1:22:8.34",
        "pkb": "1:19:-6.33;1:20:-6.37;1:21:-6.35;1:22:-6.49",
        "smiles": "Oc1cc2cc(-c3c(O)c(O)cc4cc[nH]c34)[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(5,6-dihydroxy-1H-indol-2-yl)-2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(5,6-dihydroxy-1H-indol-2-yl)-2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol",
            "MetaCyc: CPD-12415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.05,
        "deltagerr": 4.79,
        "formula": "C24H17N3O6",
        "id": "cpd23414",
        "inchikey": "UUZHEFIXDYYLOW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "4-(5,6-dihydroxy-1H-indol-2-yl)-2-(5,6-dihydroxy-1H-indol-7-yl)-1H-indole-5,6-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:17.29;1:27:16.58;1:28:11.37;1:29:9.09;1:30:11.86;1:31:8.12;1:32:12.35;1:33:8.61",
        "pkb": "1:28:-6.33;1:29:-6.37;1:30:-6.35;1:31:-6.39;1:32:-6.46;1:33:-6.49",
        "smiles": "Oc1cc2cc(-c3c(O)c(O)cc4[nH]c(-c5c(O)c(O)cc6cc[nH]c56)cc34)[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(5,6-dihydroxy-1H-indol-2-yl)-2--(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(5,6-dihydroxy-1H-indol-2-yl)-2--(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol",
            "MetaCyc: CPD-12416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.05,
        "deltagerr": 4.79,
        "formula": "C24H17N3O6",
        "id": "cpd23415",
        "inchikey": "YMEQFHOQIKHCTD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "4-(5,6-dihydroxy-1H-indol-2-yl)-2--(5,6-dihydroxy-1H-indol-4-yl)-1H-indole-5,6-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:17.32;1:27:16.64;1:28:11.35;1:29:9.08;1:30:8.59;1:31:8.11;1:32:11.84;1:33:12.34",
        "pkb": "1:28:-6.33;1:29:-6.37;1:30:-6.39;1:31:-6.39;1:32:-6.46;1:33:-6.46",
        "smiles": "Oc1cc2cc(-c3c(O)c(O)cc4[nH]c(-c5c(O)c(O)cc6[nH]ccc56)cc34)[nH]c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sinapoyloxypropylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sinapoyloxypropylglucosinolate",
            "AraCyc: CPD-12417",
            "MetaCyc: CPD-12417",
            "PlantCyc: CPD-12417"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -400.96,
        "deltagerr": 4.08,
        "formula": "C21H28NO14S2",
        "id": "cpd23416",
        "inchikey": "ZXNGTIMPVQJBQY-GQCUBUKLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.0,
        "name": "3-sinapoyloxypropylglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.06;1:25:9.29;1:26:13.33;1:27:14.45;1:28:12.45;1:29:-3.67",
        "pkb": "1:22:-0.46;1:23:-2.98;1:25:-5.42;1:26:-3.65;1:27:-3.66;1:28:-3.78;1:35:-5.06",
        "smiles": "COc1cc(/C=C/C(=O)OCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-S-cysteinyl dopamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-S-cysteinyl dopamine",
            "MetaCyc: CPD-12418"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.45,
        "deltagerr": 1.43,
        "formula": "C11H17N2O4S",
        "id": "cpd23417",
        "inchikey": "BZYHBWCVRKSWDB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "5-S-cysteinyl dopamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.80;1:15:10.03;1:17:1.66",
        "pkb": "1:12:8.83;1:13:9.40;1:14:-6.02;1:15:-6.13",
        "smiles": "[NH3+]CCc1cc(O)c(O)c(SCC([NH3+])C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neuromelanin",
        "abstract_compound": null,
        "aliases": [
            "Name: neuromelanin",
            "MetaCyc: CPD-12419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23418",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "neuromelanin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-benzoyloxybutylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-benzoyloxybutylglucosinolate",
            "AraCyc: CPD-12420",
            "MetaCyc: CPD-12420",
            "PlantCyc: CPD-12420"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -330.98,
        "deltagerr": 3.8,
        "formula": "C18H24NO11S2",
        "id": "cpd23419",
        "inchikey": "IEVWTBIZULGLHA-XKYBNXMZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "4-benzoyloxybutylglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.06;1:21:13.33;1:22:14.45;1:23:12.45;1:25:-3.58",
        "pkb": "1:19:-0.47;1:20:-2.98;1:21:-3.65;1:22:-3.66;1:23:-3.78;1:24:-6.91;1:29:-5.05",
        "smiles": "O=C(OCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-benzoyloxy-3-butenylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-benzoyloxy-3-butenylglucosinolate",
            "AraCyc: CPD-12421",
            "MetaCyc: CPD-12421",
            "PlantCyc: CPD-12421"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -311.09,
        "deltagerr": 3.8,
        "formula": "C18H22NO11S2",
        "id": "cpd23420",
        "inchikey": "NCAVLZAQUKCVIQ-KOUBOPALSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.0,
        "name": "2-benzoyloxy-3-butenylglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.06;1:21:13.33;1:22:14.45;1:23:12.45;1:25:-3.70",
        "pkb": "1:19:-0.47;1:20:-2.98;1:21:-3.65;1:22:-3.66;1:23:-3.78;1:24:-6.97;1:29:-5.06",
        "smiles": "C=CC(C/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-sinapoyloxybutylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-sinapoyloxybutylglucosinolate",
            "AraCyc: CPD-12422",
            "MetaCyc: CPD-12422",
            "PlantCyc: CPD-12422"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -399.34,
        "deltagerr": 4.09,
        "formula": "C22H30NO14S2",
        "id": "cpd23421",
        "inchikey": "QLYVNSUTQJZDJB-YRFKUPOZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 597.0,
        "name": "4-sinapoyloxybutylglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.06;1:26:9.29;1:27:13.33;1:28:14.45;1:29:12.45;1:30:-3.58",
        "pkb": "1:23:-0.36;1:24:-2.98;1:26:-5.42;1:27:-3.65;1:28:-3.66;1:29:-3.78;1:36:-5.06",
        "smiles": "COc1cc(/C=C/C(=O)OCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-sinapoyloxy-3-butenylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-sinapoyloxy-3-butenylglucosinolate",
            "AraCyc: CPD-12423",
            "MetaCyc: CPD-12423",
            "PlantCyc: CPD-12423"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -379.45,
        "deltagerr": 4.12,
        "formula": "C22H28NO14S2",
        "id": "cpd23422",
        "inchikey": "WJTPNROZULSXGJ-NILQQRRASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 595.0,
        "name": "2-sinapoyloxy-3-butenylglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.06;1:26:9.29;1:27:13.33;1:28:14.45;1:29:12.45;1:30:-2.41",
        "pkb": "1:23:-1.72;1:24:-2.98;1:26:-5.42;1:27:-3.65;1:28:-3.66;1:29:-3.78;1:36:-5.04",
        "smiles": "C=CC(C/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-trans-(N,N-dimethylamino)cinnamaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-trans-(N,N-dimethylamino)cinnamaldehyde",
            "MetaCyc: CPD-12426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.51,
        "deltagerr": 1.97,
        "formula": "C11H13NO",
        "id": "cpd23423",
        "inchikey": "RUKJCCIJLIMGEP-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "4-trans-(N,N-dimethylamino)cinnamaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:4.74;1:13:-5.60",
        "smiles": "CN(C)c1ccc(/C=C/C=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isocytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: isocytosine",
            "MetaCyc: CPD-12428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.94,
        "deltagerr": 1.21,
        "formula": "C4H5N3O",
        "id": "cpd23424",
        "inchikey": "XQCZBXHVTFVIFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "isocytosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.17",
        "pkb": "1:5:-4.72;1:6:2.82",
        "smiles": "Nc1nccc(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylarginine",
            "MetaCyc: CPD-12429"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 101.31,
        "deltagerr": 1.39,
        "formula": "C7H17N4O2",
        "id": "cpd23425",
        "inchikey": "VRWSVIUPXSFVFZ-AKGZTFGVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "3-methylarginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.49",
        "pkb": "1:8:9.19;1:10:12.44;1:11:-0.53",
        "smiles": "CC(CCNC(N)=[NH2+])[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta4,5-unsaturated trigalacturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: delta4,5-unsaturated trigalacturonate; unsaturated trigalacturonate",
            "MetaCyc: CPD-12439"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -416.26,
        "deltagerr": 1.24,
        "formula": "C18H21O18",
        "id": "cpd23426",
        "inchikey": "OJSLFVXSYWEYPC-CPXHFYNKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "delta4,5-unsaturated trigalacturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.93;1:12:19.30;1:23:13.33;1:24:12.36;1:26:2.52;1:27:3.03;1:29:3.55;1:31:11.29",
        "pkb": "1:23:-3.95;1:24:-3.95;1:31:-4.40",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](O)C(O[C@H]2[C@@H](C(=O)[O-])OC(OC3[C@@H](C(=O)[O-])OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-perillate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-perillate",
            "MetaCyc: CPD-12444"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 55.23,
        "deltagerr": 1.69,
        "formula": "C10H15O3",
        "id": "cpd23427",
        "inchikey": "MYINPIFJBYJQKQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "6-hydroxy-perillate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.95;1:13:4.65",
        "pkb": "1:11:-2.94",
        "smiles": "C=C(C)C1CCC(C(=O)[O-])C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-isopropenyl-pimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-isopropenyl-pimelate; beta-isopropenyl-pimelic acid",
            "MetaCyc: CPD-12445"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 3.24,
        "deltagerr": 0.66,
        "formula": "C10H14O4",
        "id": "cpd23428",
        "inchikey": "OOJAVYUZAPJSNQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "beta-isopropenyl-pimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.99;1:14:4.25",
        "pkb": "",
        "smiles": "C=C(C)C(CCCC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxydihydrocinnamoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-dihydrocoumaroyl-CoA; 4-hydroxydihydrocinnamoyl-CoA; dihydro-4-coumaroyl-CoA; p-dihydrocoumaroyl-CoA",
            "AraCyc: CPD-12449",
            "CornCyc: CPD-12449",
            "MaizeCyc: CPD-12449",
            "MetaCyc: CPD-12449",
            "PlantCyc: CPD-12449"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -395.31,
        "deltagerr": 2.03,
        "formula": "C30H40N7O18P3S",
        "id": "cpd23429",
        "inchikey": "KGYNXBHEANIYOS-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "4-hydroxydihydrocinnamoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:9.51;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:38:-5.96",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: isocholate; isocholic acid",
            "MetaCyc: CPD-12451"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.99,
        "deltagerr": 7.11,
        "formula": "C24H39O5",
        "id": "cpd23430",
        "inchikey": "BHQCQFFYRZLCQQ-UXWVVXDJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "isocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30;1:28:4.48",
        "pkb": "1:25:-1.47;1:26:-0.73;1:27:-0.16",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dehydrocholate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dehydrocholate; 3-dehydrocholic acid; 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate",
            "AraCyc: CPD-12452",
            "CornCyc: CPD-12452",
            "MetaCyc: CPD-12452"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -159.43,
        "deltagerr": 7.08,
        "formula": "C24H37O5",
        "id": "cpd23431",
        "inchikey": "OEKUSRBIIZNLHZ-DJDNIQJZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "3-dehydrocholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:4.48",
        "pkb": "1:25:-7.35;1:26:-0.80;1:27:-0.18",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C20-C25 archaetidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: C20-C25 archaetidylinositol; unsaturated C20-C25 archaetidylinositol",
            "MetaCyc: CPD-12455"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -208.27,
        "deltagerr": 4.92,
        "formula": "C54H90O11P",
        "id": "cpd23432",
        "inchikey": "DRFUADABOVAILU-XEDRFWQKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.0,
        "name": "C20-C25 archaetidylinositol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:55:15.37;1:56:14.56;1:57:12.36;1:58:13.00;1:59:13.72;1:60:1.83",
        "pkb": "1:55:-3.65;1:56:-3.65;1:57:-3.65;1:58:-3.67;1:59:-3.67;1:62:-3.89;1:63:-4.53",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCC(COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C25, C25 diether lipid",
        "abstract_compound": null,
        "aliases": [
            "Name: C25, C25 diether lipid; C25-C25 archaetidylinositol; C25-C25 ether lipid; unsaturated C25, C25 diether lipid; unsaturated C25-C25 archaetidylinositol; unsaturated C25-C25 ether lipid",
            "MetaCyc: CPD-12456"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -180.18,
        "deltagerr": 5.4,
        "formula": "C59H98O11P",
        "id": "cpd23433",
        "inchikey": "JKMINFBFTJOCQS-ZFCYXEIBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1014.0,
        "name": "C25, C25 diether lipid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:60:15.37;1:61:14.56;1:62:12.36;1:63:13.00;1:64:13.72;1:65:1.83",
        "pkb": "1:60:-3.65;1:61:-3.65;1:62:-3.65;1:63:-3.67;1:64:-3.67;1:67:-3.89;1:68:-4.53",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCC(COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E)-undecaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E)-undecaprenyl diphosphate; omega, mono-E, poly-Z-undecaprenyl diphosphate; omega, mono-trans, poly-cis-undecaprenyl diphosphate",
            "MetaCyc: CPD-12459"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 700.9,
        "deltagerr": 6.38,
        "formula": "C55H90O7P2",
        "id": "cpd23434",
        "inchikey": "NTXGVHCCXVHYCL-GTVVQKTFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 926.0,
        "name": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E)-undecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:1.77;1:58:7.42;1:60:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E)-dodecaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E)-dodecaprenyl diphosphate; omega, mono-E,poly-Z-dodecaprenyl diphosphate; omega, mono-trans,deca-cis-dodecaprenyl diphosphate; omega, mono-trans,poly-cis-dodecaprenyl diphosphate",
            "MetaCyc: CPD-12460"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 805.23,
        "deltagerr": 6.97,
        "formula": "C60H98O7P2",
        "id": "cpd23435",
        "inchikey": "WURMRKUXTPWSRM-IKHYFIKWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 994.0,
        "name": "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E)-dodecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:1.77;1:63:7.42;1:65:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lychnose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1F-alpha-D-galactosylraffinose; alpha-D-Gal-(1->6)-alpha-D-Glc-(1->2)-beta-D-Fru-(1&harr,1)-alpha-D-Gal; lychnose",
            "MetaCyc: CPD-12462",
            "PlantCyc: CPD-12462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -287.58,
        "deltagerr": 1.2,
        "formula": "C24H42O21",
        "id": "cpd23436",
        "inchikey": "BNOGJEJAYILSFT-XNSRJBNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "lychnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:13.37;1:32:14.50;1:33:14.08;1:34:13.74;1:35:12.77;1:36:12.39;1:37:12.05;1:38:11.63",
        "pkb": "1:31:-3.69;1:32:-3.68;1:33:-3.68;1:34:-3.68;1:35:-3.95;1:36:-3.95;1:37:-3.95;1:38:-4.04",
        "smiles": "OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "stellariose",
        "abstract_compound": null,
        "aliases": [
            "Name: Gal-alpha(1->6)-[Gal-alpha(1->4)]-Glc-alpha(1->2)beta-Fru-alpha(1&harr,1)-Gal); stellariose",
            "MetaCyc: CPD-12463",
            "PlantCyc: CPD-12463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -349.13,
        "deltagerr": 1.53,
        "formula": "C30H52O26",
        "id": "cpd23437",
        "inchikey": "ICZWAMMJCYLYCP-GPDDMXDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "stellariose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:13.91;1:41:14.37;1:42:13.50;1:43:12.27;1:44:11.97;1:45:12.56;1:46:12.91;1:47:11.57",
        "pkb": "1:38:-3.69;1:41:-3.68;1:42:-3.69;1:43:-3.95;1:44:-3.95;1:45:-3.95;1:46:-3.95;1:47:-4.04",
        "smiles": "OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mediose",
        "abstract_compound": null,
        "aliases": [
            "Name: Gal-alpha(1->6)-[Gal-alpha(1->4)]Glc-alpha(1->2)beta-Fru; mediose",
            "MetaCyc: CPD-12464",
            "PlantCyc: CPD-12464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -285.44,
        "deltagerr": 1.2,
        "formula": "C24H42O21",
        "id": "cpd23438",
        "inchikey": "BVEAURKQZJUQEC-DBZDMAJNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "mediose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:13.36;1:32:14.49;1:33:14.07;1:34:13.74;1:35:12.77;1:36:12.39;1:37:12.05;1:38:11.62",
        "pkb": "1:31:-3.69;1:32:-3.68;1:33:-3.68;1:34:-3.69;1:35:-3.95;1:36:-3.95;1:37:-3.95;1:38:-4.04",
        "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "menthene",
        "abstract_compound": null,
        "aliases": [
            "Name: menthene",
            "MetaCyc: CPD-12466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 191.11,
        "deltagerr": 1.58,
        "formula": "C10H18",
        "id": "cpd23439",
        "inchikey": "FAMJUFMHYAFYNU-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "menthene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H](C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-isopropylcyclohexenecarbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-isopropylcyclohexenecarbaldehyde; phellandral",
            "MetaCyc: CPD-12467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 143.33,
        "deltagerr": 1.54,
        "formula": "C10H16O",
        "id": "cpd23440",
        "inchikey": "AEVLWICMAHGAMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "4-isopropylcyclohexenecarbaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.30",
        "smiles": "CC(C)C1CC=C(C=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-dinitrodiphenyl disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-dinitrodiphenyl disulfide; 3-nitrophenyl disulfide; Hinagen; Megasul; bis(3-nitrophenyl) disulfide; bis(m-nitrophenyl) disulfide; m,m'-dinitrodiphenyl disulfide; nitrophenide",
            "MetaCyc: CPD-12468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8N2O4S2",
        "id": "cpd23441",
        "inchikey": "ODOFDWDUSSFUMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "3,3'-dinitrodiphenyl disulfide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CTQ",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12470; CTQ; cysteine tryptophylquinone",
            "MetaCyc: CPD-12470"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H13N3O4R4S",
        "id": "cpd23442",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CTQ",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.95;1:17:12.25",
        "pkb": "1:15:6.84;1:16:7.45;1:18:-7.29;1:19:-7.86;1:20:-8.79",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c2c1C(SC[C@H]([NH2+]*)C(*)=O)=CC(=O)C2=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-ethylphenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-ethylphenazinium ethyl sulfate; 5-ethylphenazinium ethyl sulphate; N-ethylphenazonium ethosulfate; Phenazine ethosulfate; phenazine ethosulfate",
            "MetaCyc: CPD-12472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.44,
        "deltagerr": 2.94,
        "formula": "C15H16N2O4S",
        "id": "cpd23443",
        "inchikey": "VOGITCHENSZHDF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.328,
        "name": "5-ethylphenazine",
        "notes": [
            "GC"
        ],
        "pka": "2:3:-2.08",
        "pkb": "1:8:0.23",
        "smiles": "CCOS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-benzyl-L-cysteine sulfoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: S-benzyl-L-cysteine sulfoxide; petiveriin",
            "CornCyc: CPD-12486",
            "MetaCyc: CPD-12486",
            "PlantCyc: CPD-12486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13NO3S",
        "id": "cpd23444",
        "inchikey": "OBQBHBOGTLPNJM-HJULIUOESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "S-benzyl-L-cysteine sulfoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.58;1:12:1.93",
        "pkb": "1:11:8.45;1:14:-8.58",
        "smiles": "[NH3+][C@@H](CS(=O)Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-benzyl phenylmethanethiosulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: S-benzyl phenylmethanethiosulfinate; petivericin",
            "MaizeCyc: CPD-12487",
            "MetaCyc: CPD-12487",
            "PlantCyc: CPD-12487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14OS2",
        "id": "cpd23445",
        "inchikey": "VUJONJHZKSZFSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "S-benzyl phenylmethanethiosulfinate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-5.69",
        "smiles": "O=S(Cc1ccccc1)SCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylurate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylurate; 3-methyluric acid",
            "MetaCyc: CPD-12489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.49,
        "deltagerr": 1.17,
        "formula": "C6H6N4O3",
        "id": "cpd23446",
        "inchikey": "ODCYDGXXCHTFIR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "3-methylurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.18;1:8:7.66;1:9:9.64",
        "pkb": "1:11:-6.28",
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z) phenylmethanethial S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z) phenylmethanethial S-oxide; (Z)-phenylmethanethial S-oxide; PMTSO; lachrymatory sulfine",
            "MetaCyc: CPD-12490",
            "PlantCyc: CPD-12490"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7OS",
        "id": "cpd23447",
        "inchikey": "XIMONDUIQIJJOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "(Z) phenylmethanethial S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.72;1:8:7.34",
        "pkb": "1:8:-6.15",
        "smiles": "O/[S+]=C\\c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PMSA",
        "abstract_compound": null,
        "aliases": [
            "Name: PMSA; phenylmethanesulfenate; phenylmethanesulfenic acid",
            "CornCyc: CPD-12491",
            "MaizeCyc: CPD-12491",
            "MetaCyc: CPD-12491",
            "PlantCyc: CPD-12491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.62,
        "deltagerr": 3.51,
        "formula": "C7H8OS",
        "id": "cpd23448",
        "inchikey": "PWRKXLBZLTYQGN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "PMSA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.97",
        "pkb": "1:8:-3.25",
        "smiles": "OSCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dimethoxy-5-methyl-6-(geranylgeranyl)-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dimethoxy-5-methyl-6-(geranylgeranyl)-1,4-benzoquinone; ubiquinone-4",
            "MetaCyc: CPD-12492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 389.19,
        "deltagerr": 3.44,
        "formula": "C29H42O4",
        "id": "cpd23449",
        "inchikey": "XGCJRRDNIMSYNC-INVBOZNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "2,3-Dimethoxy-5-methyl-6-(geranylgeranyl)-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:32:-4.72;1:33:-6.07",
        "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MMP",
        "abstract_compound": null,
        "aliases": [
            "Name: MMP; bredinin 5'-monophosphate; mizoribine 5'-monophosphate",
            "AraCyc: CPD-12503",
            "MetaCyc: CPD-12503",
            "PlantCyc: CPD-12503",
            "SoyCyc: CPD-12503"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -261.14,
        "deltagerr": 2.08,
        "formula": "C9H12N3O9P",
        "id": "cpd23450",
        "inchikey": "KTKAFSMJDTUUAN-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "MMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.95;1:13:13.93;1:14:12.46;1:16:8.69;1:17:1.21;1:18:6.25",
        "pkb": "1:11:2.78;1:13:-3.67;1:14:-3.85;1:15:-4.19;1:16:-5.48",
        "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bredinin",
        "abstract_compound": null,
        "aliases": [
            "Name: bredinin; mizoribine",
            "MetaCyc: CPD-12504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.47,
        "deltagerr": 2.09,
        "formula": "C9H13N3O6",
        "id": "cpd23451",
        "inchikey": "HZQDCMWJEBCWBR-UUOKFMHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "bredinin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.14;1:13:14.58;1:14:13.85;1:15:12.46;1:17:8.68",
        "pkb": "1:11:2.77;1:13:-2.98;1:14:-3.67;1:15:-3.85;1:16:-4.07;1:17:-5.48;1:18:-4.84",
        "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,7,9-tetramethylurate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,7,9-tetramethylurate; 1,3,7,9-tetramethyluric acid; theacrine",
            "MetaCyc: CPD-12505",
            "PlantCyc: CPD-12505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.97,
        "deltagerr": 1.78,
        "formula": "C9H12N4O3",
        "id": "cpd23452",
        "inchikey": "QGDOQULISIQFHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "1,3,7,9-tetramethylurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-5.38",
        "smiles": "Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O(2),1,7,9-tetramethylurate",
        "abstract_compound": null,
        "aliases": [
            "Name: O(2),1,7,9-tetramethylurate; O(2),1,7,9-tetramethyluric acid; methylliberine",
            "MetaCyc: CPD-12506",
            "PlantCyc: CPD-12506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.54,
        "deltagerr": 1.61,
        "formula": "C9H12N4O3",
        "id": "cpd23453",
        "inchikey": "ZVQXCXPGLSBNCX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "O(2),1,7,9-tetramethylurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:1.99",
        "smiles": "COc1nc2c(c(=O)n1C)n(C)c(=O)n2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O(2),1,9-trimethylurate",
        "abstract_compound": null,
        "aliases": [
            "Name: O(2),1,9-trimethylurate; O(2),1,9-trimethyluric acid; liberine",
            "MetaCyc: CPD-12507",
            "PlantCyc: CPD-12507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.8,
        "deltagerr": 1.4,
        "formula": "C8H10N4O3",
        "id": "cpd23454",
        "inchikey": "IDVFNSHOEYLXJD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "O(2),1,9-trimethylurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:7.59",
        "pkb": "1:10:1.95",
        "smiles": "COc1nc2c([nH]c(=O)n2C)c(=O)n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-alpha-L-arabinofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-alpha-L-arabinofuranose",
            "MetaCyc: CPD-12512"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -520.57,
        "deltagerr": 1.27,
        "formula": "C14H20N2O16P2",
        "id": "cpd23455",
        "inchikey": "QGNZSCRNMXQWNR-YDXBSWQDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "UDP-alpha-L-arabinofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.70;1:17:14.85;1:19:14.19;1:20:13.66;1:21:12.75;1:22:12.12;1:25:3.18;1:27:1.73",
        "pkb": "1:17:-2.98;1:19:-3.68;1:20:-3.66;1:21:-3.79;1:22:-3.96",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-alpha-L-arabinopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-alpha-L-arabinopyranose",
            "MetaCyc: CPD-12514"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -521.2,
        "deltagerr": 1.23,
        "formula": "C14H20N2O16P2",
        "id": "cpd23456",
        "inchikey": "DQQDLYVHOTZLOR-YDXBSWQDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "UDP-alpha-L-arabinopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.70;1:17:14.89;1:19:14.09;1:20:13.39;1:21:12.70;1:22:12.09;1:25:3.18;1:27:1.73",
        "pkb": "1:17:-3.53;1:19:-3.67;1:20:-3.66;1:21:-3.79;1:22:-3.96",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IdoA",
        "abstract_compound": null,
        "aliases": [
            "Name: IdoA; Iduronic_acid; alpha-L-idopyranuronate; alpha-L-iduronate",
            "MetaCyc: CPD-12515"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 0.29,
        "formula": "C6H9O7",
        "id": "cpd23457",
        "inchikey": "AEMOLEFTQBMNLQ-VCSGLWQLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "IdoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.73;1:7:19.98;1:8:14.92;1:9:13.66;1:11:3.21;1:12:11.31",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.94;1:12:-4.40;1:13:-4.45",
        "smiles": "O=C([O-])[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-D-galactosamine 4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-D-galactosamine 4-sulfate",
            "MetaCyc: CPD-12516"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.13,
        "deltagerr": 1.75,
        "formula": "C8H14NO9S",
        "id": "cpd23458",
        "inchikey": "WHCJUIFHMJFEFZ-UIAUGNHASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "N-acetyl-beta-D-galactosamine 4-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.84;1:10:14.63;1:12:13.53;1:13:11.46;1:14:-2.03",
        "pkb": "1:10:-2.98;1:11:-1.39;1:12:-3.55;1:13:-4.23;1:17:-4.54",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-sulfated iduronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-sulfated iduronate; 2-O-sulfated iduronic acid; 2-O-sulfo-alpha-L-iduronate; 2-O-sulfo-alpha-L-iduronic acid; IdoA(2S); IdoUA(2S); alpha-L-iduronate 2-O-sulfate",
            "MetaCyc: CPD-12518"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -376.0,
        "deltagerr": 1.62,
        "formula": "C6H8O10S",
        "id": "cpd23459",
        "inchikey": "COJBCAMFZDFGFK-VCSGLWQLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "2-O-sulfated iduronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:19.84;1:7:14.24;1:8:12.82;1:10:2.77;1:11:11.30;1:12:-2.14",
        "pkb": "1:7:-3.73;1:8:-3.72;1:11:-4.43;1:15:-4.45",
        "smiles": "O=C([O-])[C@@H]1O[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-deoxyuridine 5'-alpha,beta-imido-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate; alpha,beta imido dUDP",
            "MetaCyc: CPD-12520"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -506.43,
        "deltagerr": 1.92,
        "formula": "C9H12N3O10P2",
        "id": "cpd23460",
        "inchikey": "COFNIXBQVWFHTR-SHYZEUOFSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "2'-deoxyuridine 5'-alpha,beta-imido-diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:9.71;1:11:18.58;1:13:14.01;1:17:2.40;1:18:4.76;1:20:1.06",
        "pkb": "1:13:-3.24;1:14:-5.40;1:17:-8.60;1:22:-4.27",
        "smiles": "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])NP(=O)([O-])[O-])O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-galacturonate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-galacturonate; alpha-D-galacturonic acid",
            "MetaCyc: CPD-12523"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 0.29,
        "formula": "C6H9O7",
        "id": "cpd23461",
        "inchikey": "AEMOLEFTQBMNLQ-BKBMJHBISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "alpha-D-galacturonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.73;1:7:19.98;1:8:14.92;1:9:13.66;1:11:3.21;1:12:11.31",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.94;1:12:-4.40;1:13:-4.45",
        "smiles": "O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-D-galactosamine 4,6-bissulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-D-galactosamine 4,6-bissulfate; N-acetyl-D-galactosamine 4,6-disulfate",
            "MetaCyc: CPD-12526"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -441.63,
        "deltagerr": 2.1,
        "formula": "C8H13NO12S2",
        "id": "cpd23462",
        "inchikey": "KWDXXNWKTRGMDM-UIAUGNHASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "N-acetyl-D-galactosamine 4,6-bissulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.32;1:11:13.42;1:12:11.91;1:13:-2.53;1:16:-1.97",
        "pkb": "1:10:-1.38;1:11:-3.55;1:12:-4.23;1:20:-4.54",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-sulfo-beta-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-sulfo-beta-D-glucuronate; 2-O-sulfo-beta-D-glucuronic acid; GlcA2S",
            "MetaCyc: CPD-12527"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -376.0,
        "deltagerr": 1.62,
        "formula": "C6H8O10S",
        "id": "cpd23463",
        "inchikey": "COJBCAMFZDFGFK-AZLKCVHYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "2-O-sulfo-beta-D-glucuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.84;1:7:14.24;1:8:12.82;1:10:2.77;1:11:11.30;1:12:-2.14",
        "pkb": "1:7:-3.73;1:8:-3.72;1:11:-4.43;1:15:-4.45",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNS",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNS; alpha-D-N-sulfoglucosamine",
            "MetaCyc: CPD-12532"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -290.03,
        "deltagerr": 1.75,
        "formula": "C6H12NO8S",
        "id": "cpd23464",
        "inchikey": "PRDZVHCOEWJPOB-UKFBFLRUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "GlcNS",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.80;1:8:14.90;1:9:12.97;1:10:14.24;1:11:11.68;1:12:-1.30",
        "pkb": "1:8:-2.98;1:9:-3.63;1:10:-3.53;1:11:-4.24;1:12:-9.93;1:15:-4.39",
        "smiles": "O=S(=O)([O-])N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-N,6-O-disulfo-alpha-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-N,6-O-disulfo-alpha-D-glucosamine; 2-deoxy-2-sulfamido-6-O-sulfo-alpha-D-glucopyranose; 6-O-sulfated, N-sulfated glucosamine; GlcNS(6S); alpha-D-N-sulfoglucosamine 6-O-sulfate; alpha-D-N-sulfoglucosamine-6-O-sulfate",
            "MetaCyc: CPD-12533"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -404.53,
        "deltagerr": 1.85,
        "formula": "C6H11NO11S2",
        "id": "cpd23465",
        "inchikey": "DQTRACMFIGDHSN-UKFBFLRUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "2-N,6-O-disulfo-alpha-D-glucosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.80;1:8:12.98;1:9:14.44;1:10:11.68;1:11:-1.45;1:14:-2.32",
        "pkb": "1:8:-3.64;1:9:-3.53;1:10:-4.24;1:18:-4.39",
        "smiles": "O=S(=O)([O-])N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-fructuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-fructuronate; alpha-D-fructuronic acid",
            "MetaCyc: CPD-12536"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.77,
        "deltagerr": 0.31,
        "formula": "C6H9O7",
        "id": "cpd23466",
        "inchikey": "PTCIWUZVDIQTOW-SYXVZTBSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "alpha-D-fructuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.70;1:8:14.03;1:9:12.78;1:11:3.21;1:12:10.29",
        "pkb": "1:7:-3.45;1:8:-3.77;1:9:-4.04;1:12:-4.86;1:13:-4.48",
        "smiles": "O=C([O-])[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-fructuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-fructuronate; beta-D-fructuronic acid",
            "MetaCyc: CPD-12537"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.77,
        "deltagerr": 0.31,
        "formula": "C6H9O7",
        "id": "cpd23467",
        "inchikey": "PTCIWUZVDIQTOW-SHPLCBCASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "beta-D-fructuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.70;1:8:14.03;1:9:12.78;1:11:3.21;1:12:10.29",
        "pkb": "1:7:-3.45;1:8:-3.77;1:9:-4.04;1:12:-4.86;1:13:-4.48",
        "smiles": "O=C([O-])[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucosamine",
            "MetaCyc: CPD-12538"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.28,
        "deltagerr": 0.43,
        "formula": "C6H14NO5",
        "id": "cpd23468",
        "inchikey": "MSWZFWKMSRAUBD-UKFBFLRUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "alpha-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.91;1:9:12.97;1:10:14.26;1:11:11.73",
        "pkb": "1:7:8.23;1:8:-2.98;1:9:-3.63;1:10:-3.51;1:11:-4.22;1:12:-6.13",
        "smiles": "[NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-alpha-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-D-glucosamine; N-acetyl-alpha-D-glucosamine",
            "AraCyc: CPD-12541",
            "CornCyc: CPD-12541",
            "KEGG: C20328",
            "MetaCyc: CPD-12541",
            "PoplarCyc: CPD-12541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd23469",
        "inchikey": "OVRNDRQMDRJTHS-PVFLNQBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-acetyl-alpha-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.29;1:7:11.60;1:9:13.45;1:11:14.92;1:12:12.81",
        "pkb": "1:5:-3.52;1:6:-4.53;1:7:-4.23;1:9:-3.63;1:11:-2.98;1:15:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucosamine 6-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucosamine 6-O-sulfate; alpha-D-glucosamine 6-sulfate; alpha-D-glucosamine-6-sulfate",
            "MetaCyc: CPD-12544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -297.53,
        "deltagerr": 1.63,
        "formula": "C6H13NO8S",
        "id": "cpd23470",
        "inchikey": "MTDHILKWIRSIHB-UKFBFLRUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "alpha-D-glucosamine 6-O-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:12.98;1:9:14.46;1:10:11.73;1:11:-1.88",
        "pkb": "1:7:8.23;1:8:-3.64;1:9:-3.51;1:10:-4.22;1:15:-6.13",
        "smiles": "[NH3+][C@H]1[C@@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-N,3-O-disulfo-alpha-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-N,3-O-disulfo-alpha-D-glucosamine; 2-deoxy-2-sulfamido-3-O-sulfo-alpha-D-glucopyranose; 3-O-sulfated, N-sulfated glucosamine; GlcNS(3S); alpha-D-N-sulfoglucosamine 3-O-sulfate; alpha-D-N-sulfoglucosamine-3-O-sulfate",
            "MetaCyc: CPD-12545"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -404.53,
        "deltagerr": 1.85,
        "formula": "C6H11NO11S2",
        "id": "cpd23471",
        "inchikey": "AJBMJMMLWNUEAC-UKFBFLRUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "2-N,3-O-disulfo-alpha-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.49;1:8:14.70;1:9:13.08;1:10:11.68;1:11:-1.45;1:14:-2.29",
        "pkb": "1:8:-2.98;1:9:-3.67;1:10:-4.24;1:17:-4.39",
        "smiles": "O=S(=O)([O-])N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-azido-3'-deoxythymidine 5'phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-azido-3'-deoxythymidine 5'-phosphate; 3'-azido-3'-deoxythymidine 5'phosphate; 3'-azido-3'-deoxythymidine monophosphate; AZTMP; ZDVMP; Zidovudine 5'-monophosphate; Zidovudine monophosphate",
            "MetaCyc: CPD-12546"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N5O7P",
        "id": "cpd23472",
        "inchikey": "OIFWQOKDSPDILA-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "3'-azido-3'-deoxythymidine 5'phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.08;1:12:9.96;1:18:1.26;1:20:6.28",
        "pkb": "1:16:-4.95;1:22:-4.19",
        "smiles": "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzosemiquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-benzosemiquinone; m-benzosemiquinone; meta-benzosemiquinone",
            "MetaCyc: CPD-12561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.68,
        "deltagerr": 1.27,
        "formula": "C6H5O2",
        "id": "cpd23473",
        "inchikey": "GYUBJLLHIYIXSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "3-benzosemiquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.39",
        "pkb": "1:7:-6.04",
        "smiles": "[O]c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-N-acetyl-D-glucosamine 3-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-N-acetyl-D-glucosamine 3-O-sulfate; alpha-N-acetyl-D-glucosamine 3-sulfate",
            "MetaCyc: CPD-12567"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.13,
        "deltagerr": 1.75,
        "formula": "C8H14NO9S",
        "id": "cpd23474",
        "inchikey": "BASJVTDRMPIZAS-PVFLNQBWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "alpha-N-acetyl-D-glucosamine 3-O-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.01;1:10:14.71;1:12:13.10;1:13:11.45;1:14:-2.03",
        "pkb": "1:10:-2.98;1:11:-1.39;1:12:-3.67;1:13:-4.23;1:17:-4.53",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-diaminopropane; 1,2-propanediamine; propane-1,2-diamine; propylenediamine",
            "MetaCyc: CPD-12574"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 104.13,
        "deltagerr": 0.68,
        "formula": "C3H12N2",
        "id": "cpd23475",
        "inchikey": "AOHJOMMDDJHIJH-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "1,2-diaminopropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:7.12;1:5:9.83",
        "smiles": "CC([NH3+])C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-citryl-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-citryl-L-serine; O-citryl-serine",
            "AraCyc: CPD-12576",
            "CornCyc: CPD-12576",
            "MetaCyc: CPD-12576"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -245.15,
        "deltagerr": 0.69,
        "formula": "C9H11NO9",
        "id": "cpd23476",
        "inchikey": "VUCUBBUVSXVGGY-HBSVBABPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "O-citryl-L-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.13;1:14:1.37;1:16:3.26;1:18:13.63",
        "pkb": "1:10:8.60;1:18:-4.19",
        "smiles": "[NH3+][C@@H](COC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-citryl-ethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-citryl-ethanolamine",
            "MetaCyc: CPD-12577"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -157.12,
        "deltagerr": 0.6,
        "formula": "C8H12NO7",
        "id": "cpd23477",
        "inchikey": "NUXSZBCGZWMACN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "O-citryl-ethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.96;1:13:3.07;1:15:13.63",
        "pkb": "1:9:9.23;1:12:-7.43;1:15:-4.19",
        "smiles": "[NH3+]CCOC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diaminobutyryl-citryl-ethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: diaminobutyryl-citryl-ethanolamine",
            "MetaCyc: CPD-12578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.02,
        "deltagerr": 1.05,
        "formula": "C12H21N3O8",
        "id": "cpd23478",
        "inchikey": "LSPLPRKUZOPVTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "diaminobutyryl-citryl-ethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.51;1:18:1.75;1:21:3.39;1:22:13.38",
        "pkb": "1:13:9.46;1:14:8.85;1:16:-2.22;1:22:-4.17",
        "smiles": "[NH3+]CCOC(=O)CC(O)(CC(=O)NCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-ketoglutaryl-diaminobutyryl-citryl-ethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-ketoglutaryl-diaminobutyryl-citryl-ethanolamine",
            "MetaCyc: CPD-12579"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -211.99,
        "deltagerr": 1.79,
        "formula": "C17H23N3O12",
        "id": "cpd23479",
        "inchikey": "XDMDJXGKRPSSPK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "alpha-ketoglutaryl-diaminobutyryl-citryl-ethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.36;1:25:2.96;1:27:3.55;1:28:2.38;1:30:13.41;1:31:12.22",
        "pkb": "1:18:9.23;1:30:-4.17;1:31:-4.67",
        "smiles": "[NH3+]CCOC(=O)CC(O)(CC(=O)NCCC(C(=O)[O-])N1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate",
            "MetaCyc: CPD-12580"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -211.98,
        "deltagerr": 1.79,
        "formula": "C17H23N3O12",
        "id": "cpd23480",
        "inchikey": "VUKVSABSXJCFCP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.38;1:25:1.71;1:26:3.50;1:29:2.74;1:30:13.41;1:31:12.22",
        "pkb": "1:18:9.09;1:21:-2.22;1:30:-4.17;1:31:-4.67",
        "smiles": "[NH3+]C(CCNC(=O)CC(O)(CC(=O)OCCN1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chrysobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: chrysobactin",
            "MetaCyc: CPD-12582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -225.9,
        "deltagerr": 1.81,
        "formula": "C16H23N3O7",
        "id": "cpd23481",
        "inchikey": "NNTXFOAPABMVEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "chrysobactin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:16.38;1:19:12.89;1:20:15.08;1:21:11.84;1:22:8.30;1:25:2.95",
        "pkb": "1:17:10.20;1:20:-2.86;1:21:-6.33;1:22:-6.56",
        "smiles": "[NH3+]CCCCC(NC(=O)c1cccc(O)c1O)C(=O)NC(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hyaluronate beta1,4 oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: hyaluronate beta1,4 oligosaccharide; hyaluronate tetrasaccharide",
            "MetaCyc: CPD-12583"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -359.36,
        "deltagerr": 1.77,
        "formula": "C28H42N2O23",
        "id": "cpd23482",
        "inchikey": "UUIOBSMRTZOIBC-GFDBXWJMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "hyaluronate beta1,4 oligosaccharide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:19.85;1:22:19.24;1:29:12.19;1:30:11.77;1:41:12.68;1:43:3.55;1:45:2.95;1:46:11.18",
        "pkb": "1:41:-3.95;1:46:-4.40",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](C(=O)[O-])OC(O)[C@H](O)[C@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "norsolorinate anthrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hexanoyl-1,3,6,8-tetrahydroxyanthracen-9(10H)-one; 3-hexanoyl-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2,7-diolate; Noranthrone; Norsolorinic acid anthrone; noranthrone; norsolorinate anthrone; norsolorinic acid anthrone",
            "KEGG: C20453",
            "MetaCyc: CPD-12588"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.95,
        "deltagerr": 4.67,
        "formula": "C20H20O6",
        "id": "cpd23483",
        "inchikey": "CIFXLTLZYCPTJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "norsolorinate anthrone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:16:8.88;1:17:7.27;1:18:9.50;1:19:7.87;1:21:17.90",
        "pkb": "1:15:-7.47;1:16:-5.73;1:17:-7.04;1:18:-4.56;1:19:-5.87;1:26:-8.08",
        "smiles": "CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "staphyloferrin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-({(1R)-1-carboxy-4-[(3,4-dicarboxy-3-hydroxybutanoyl)amino]butyl}amino)-2-oxoethyl]-2-hydroxysuccinate; N2,N5-di-(1-oxo-3-hydroxy-3,4-dicarboxybutyl)-D-ornithine; staphyloferrin A",
            "MetaCyc: CPD-12589"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -350.44,
        "deltagerr": 1.16,
        "formula": "C17H19N2O14",
        "id": "cpd23484",
        "inchikey": "VJSIXUQLTJCRCS-PJPOUAMNSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "staphyloferrin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.32;1:22:5.60;1:24:5.00;1:26:2.91;1:29:3.90;1:30:3.42;1:32:13.22;1:33:13.75",
        "pkb": "1:32:-4.17;1:33:-4.17",
        "smiles": "O=C([O-])CC(O)(CC(=O)NCCC[C@@H](NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "staphyloferrin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoate; staphyloferrin B",
            "MetaCyc: CPD-12590"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -396.05,
        "deltagerr": 2.16,
        "formula": "C16H22N4O11",
        "id": "cpd23485",
        "inchikey": "SIAZVTIHOHTZDD-UOCSPZAXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "staphyloferrin B",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.83;1:19:15.24;1:20:15.65;1:25:1.56;1:27:3.03;1:30:3.69;1:31:13.40",
        "pkb": "1:17:8.50;1:31:-4.15",
        "smiles": "[NH3+][C@@H](CNC(=O)CC(O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,E,E)-geranylgeranyl cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E,E)-geranylgeranyl cysteine; (E,E,E)-geranylgeranylcysteine; all-trans-geranylgeranylcysteine; cysteine, S-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-; cysteine, S-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]-",
            "MetaCyc: CPD-12591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 405.48,
        "deltagerr": 2.5,
        "formula": "C23H39NO2S",
        "id": "cpd23486",
        "inchikey": "ZVHYBHXYDZELLD-YKBIRWAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.0,
        "name": "(E,E,E)-geranylgeranyl cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:2.56",
        "pkb": "1:24:9.14",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AFC",
        "abstract_compound": null,
        "aliases": [
            "Name: AFC; L-cysteine, N-acetyl-S-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-; N-Acetyl-S-trans,trans-farnesyl-L-cysteine; N-acetyl-L-farnesylcysteine; N-acetyl-S-all-trans-farnesyl-L-cysteine; N-acetyl-S-farnesyl-L-cysteine; N-acetyl-farnesylcysteine",
            "AraCyc: CPD-12592",
            "MetaCyc: CPD-12592",
            "PlantCyc: CPD-12592"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 281.79,
        "deltagerr": 2.12,
        "formula": "C20H32NO3S",
        "id": "cpd23487",
        "inchikey": "XTURYZYJYQRJDO-BNAHBJSTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.0,
        "name": "AFC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.11;1:23:4.11",
        "pkb": "1:22:-2.00",
        "smiles": "CC(=O)N[C@@H](CSC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6E,10E)-geranylgeranyl monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,10E)-geranylgeranyl monophosphate; 2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl-, 1-dihydrogen phosphate, (2E,6E,10E)-; 2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl-, dihydrogen phosphate, (E,E,E)-; GGMP; all-trans-geranyl-geranyl monophosphate; all-trans-geranyl-geranyl-p; geranylgeranyl phosphate; geranylgeranyl-P",
            "AraCyc: CPD-12594",
            "MetaCyc: CPD-12594",
            "PlantCyc: CPD-12594"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 179.11,
        "deltagerr": 2.26,
        "formula": "C20H33O4P",
        "id": "cpd23488",
        "inchikey": "VHUBNUSXPIJYSG-QIRCYJPOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "(2E,6E,10E)-geranylgeranyl monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:1.79;1:23:6.81",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-glucarolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-glucarolactone; D-glucaro-1,5-lactone; D-glucaro-delta-lactone; D-glucarolactone; delta-glucarolactone; glucaric acid lactone; glucaric lactone; glucaro-1,5-lactone; glucaro-delta-lactone; glucarolactone",
            "MetaCyc: CPD-12595"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -192.44,
        "deltagerr": 0.52,
        "formula": "C6H7O7",
        "id": "cpd23489",
        "inchikey": "YLKFQNUGXOLRNI-QDQPNEQZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "1,5-glucarolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.56;1:7:14.66;1:8:13.13;1:9:11.62;1:10:3.05",
        "pkb": "1:7:-3.73;1:8:-3.75;1:9:-4.26;1:12:-7.47",
        "smiles": "O=C([O-])[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(isocyanomethyl)benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: (isocyanomethyl)benzene; benzyl isocyanide",
            "MetaCyc: CPD-12596"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H8N",
        "id": "cpd23490",
        "inchikey": "XHXRKVAUTBKFQT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "(isocyanomethyl)benzene",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.15",
        "pkb": "",
        "smiles": "C#[N+]Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-butylformamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-butylformamide; N-n-butylformamide; butylformamide",
            "MetaCyc: CPD-12598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.8,
        "deltagerr": 1.29,
        "formula": "C5H11NO",
        "id": "cpd23491",
        "inchikey": "QQGNLKJAIVSNCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "N-butylformamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.76",
        "pkb": "1:7:-0.99",
        "smiles": "CCCCNC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-isocyano-naphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-isocyano-naphthalene; 2-naphthyl isocyanide",
            "MetaCyc: CPD-12599"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H8N",
        "id": "cpd23492",
        "inchikey": "ISVOUQGWQGOVGG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-isocyano-naphthalene",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.64",
        "pkb": "",
        "smiles": "C#[N+]c1ccc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-phosphonobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-phosphonobutanoate; 2-amino-4-phosphonobutanoic acid; 2-amino-4-phosphonobutyric acid; L-2-amino-4-phosphonobutyrate",
            "MetaCyc: CPD-12608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -195.13,
        "deltagerr": 1.71,
        "formula": "C4H9NO5P",
        "id": "cpd23493",
        "inchikey": "DDOQBQRIEWHWBT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "2-amino-4-phosphonobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.44;1:9:8.40;1:10:1.62",
        "pkb": "1:5:9.57",
        "smiles": "[NH3+]C(CCP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-4',7-dihydroxyisoflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4',7-dihydroxyisoflavanone; (S)-dihydrodaidzein",
            "AraCyc: CPD-12609",
            "CornCyc: CPD-12609",
            "MetaCyc: CPD-12609",
            "PlantCyc: CPD-12609",
            "PoplarCyc: CPD-12609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.67,
        "deltagerr": 2.26,
        "formula": "C15H12O4",
        "id": "cpd23494",
        "inchikey": "JHYXBPPMXZIHKG-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "(S)-4',7-dihydroxyisoflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.66;1:16:9.50;1:17:7.78",
        "pkb": "1:16:-5.96;1:17:-6.68;1:18:-7.85;1:19:-4.91",
        "smiles": "O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-5-hydroxylaminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-5-hydroxylaminophenol",
            "MetaCyc: CPD-12618"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.24,
        "deltagerr": 1.25,
        "formula": "C6H6ClNO2",
        "id": "cpd23495",
        "inchikey": "WVNYAOFZOVIPNB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "2-chloro-5-hydroxylaminophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.50;1:9:8.87;1:10:15.07",
        "pkb": "1:8:5.42;1:9:-6.08;1:10:-2.90",
        "smiles": "ONc1cccc(Cl)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(8'Z,11' E,13' Z-pentadecatrienyl )catechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(8'Z,11' E,13' Z-pentadecatrienyl )catechol; 3-[(8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl] )catechol; 3-[(8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl]benzene-1,2-diol",
            "MetaCyc: CPD-12620",
            "PlantCyc: CPD-12620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 301.85,
        "deltagerr": 1.86,
        "formula": "C21H30O2",
        "id": "cpd23496",
        "inchikey": "IYROWZYPEIMDDN-XTUOKWOTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "3-(8'Z,11' E,13' Z-pentadecatrienyl )catechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.55;1:23:12.98",
        "pkb": "1:22:-6.29;1:23:-6.28",
        "smiles": "C/C=C\\C=C\\C/C=C\\CCCCCCCc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IBA-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: IBA-Glc; IBA-glucose; indole-3-butyric acid D-glucoside; indole-3-butyryl-D-glucose; indole-3-butyryl-glucose; indolebutyryl-glucose",
            "AraCyc: CPD-12621",
            "MetaCyc: CPD-12621",
            "PlantCyc: CPD-12621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.21,
        "deltagerr": 1.15,
        "formula": "C18H23NO7",
        "id": "cpd23497",
        "inchikey": "CIJFFKOICMQHCH-LHKMKVQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.0,
        "name": "IBA-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.20;1:20:15.00;1:22:13.19;1:23:14.41;1:24:12.20",
        "pkb": "1:20:-2.98;1:21:-7.19;1:22:-3.65;1:23:-3.68;1:24:-3.96;1:25:-4.40",
        "smiles": "O=C(CCCc1c[nH]c2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14'-(3,4-dihydroxy-5'-alkenyl) phenyl-3-[9'E,11' E,13' Z-pentacatrienl]catechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 14'-(3,4-dihydroxy-5'-alkenyl) phenyl-3-[9'E,11' E,13' Z-pentacatrienl]catechol; dimeric urushiol",
            "MetaCyc: CPD-12622",
            "PlantCyc: CPD-12622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 591.86,
        "deltagerr": 3.81,
        "formula": "C42H58O4",
        "id": "cpd23498",
        "inchikey": "RIAWVQFBXPMMDD-WDTFGNNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.0,
        "name": "14'-(3,4-dihydroxy-5'-alkenyl) phenyl-3-[9'E,11' E,13' Z-pentacatrienl]catechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:9.82;1:44:9.22;1:45:13.25;1:46:12.65",
        "pkb": "1:43:-6.29;1:44:-6.29;1:45:-6.28;1:46:-6.29",
        "smiles": "CC/C=C/C=C/C=C\\CCCCCCCc1c(C(C)/C=C/C=C/C=C\\CCCCCCCc2cccc(O)c2O)ccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1'-dihydroxy-1,1',2,2'-tetrahydroneurosporene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-dihydroxy-1,1',2,2'-tetrahydroneurosporene; 1,1'-dihydroxy-neurosporene",
            "MetaCyc: CPD-12626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 765.74,
        "deltagerr": 4.63,
        "formula": "C40H62O2",
        "id": "cpd23499",
        "inchikey": "YBUVIHJIZVAODP-ZDVIUYNHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "1,1'-dihydroxy-1,1',2,2'-tetrahydroneurosporene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:18.61;1:42:18.61",
        "pkb": "1:41:-1.52;1:42:-0.92",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC/C=C(\\C)CCCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-beta-glucopyranosylsalicylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-beta-glucopyranosylsalicylic acid; 2-hydroxybenzoic acid 2-O-beta-D-glucoside; SAG; benzoic acid, O-(glucopyranosyloxy)-; salicylate 2-O-beta-D-glucoside; salicylic acid 2-O-beta-D-glucoside; salicylic acid 2-beta-D-glucoside",
            "AraCyc: CPD-12628",
            "MetaCyc: CPD-12628",
            "PlantCyc: CPD-12628",
            "PoplarCyc: CPD-12628"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.29,
        "deltagerr": 1.06,
        "formula": "C13H15O8",
        "id": "cpd23500",
        "inchikey": "TZPBMNKOLMSJPF-BZNQNGANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "2-O-beta-glucopyranosylsalicylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.03;1:15:13.20;1:16:14.42;1:17:12.20;1:18:3.65",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:20:-5.41;1:21:-4.31",
        "smiles": "O=C([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxybenzoic acid glucose ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxybenzoic acid glucose ester; SA beta-D-glucose ester; SGE; beta-D-glucopyranose, 1-(2-hydroxybenzoate); glucosyl salicylate; salicylate beta-D-glucose ester; salicylic acid beta-D-glucose ester",
            "AraCyc: CPD-12629",
            "MetaCyc: CPD-12629",
            "PlantCyc: CPD-12629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.87,
        "deltagerr": 0.86,
        "formula": "C13H16O8",
        "id": "cpd23501",
        "inchikey": "XNHKMZHWRNMFCU-HMUNZLOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "2-hydroxybenzoic acid glucose ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.03;1:15:9.69;1:16:13.19;1:17:14.42;1:18:12.20",
        "pkb": "1:14:-2.98;1:15:-4.29;1:16:-3.65;1:17:-3.68;1:18:-3.96;1:19:-7.13;1:20:-4.40",
        "smiles": "O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzenecarboxylic acid beta-D-glucose ester",
        "abstract_compound": null,
        "aliases": [
            "Name: benzenecarboxylic acid beta-D-glucose ester; benzoate beta-D-glucose ester; benzoic acid beta-D- glucose ester; benzoyl-beta-D-glucopyranose; benzoyl-beta-D-glucoside; benzoyl-beta-glucoside; beta-D-glucopyranose, 1-benzoate; phenylformic acid glucose ester",
            "AraCyc: CPD-12630",
            "MetaCyc: CPD-12630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.62,
        "deltagerr": 0.81,
        "formula": "C13H16O7",
        "id": "cpd23502",
        "inchikey": "LVFCLUMIBMHAFL-HMUNZLOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "benzenecarboxylic acid beta-D-glucose ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.03;1:15:13.19;1:16:14.42;1:17:12.20",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.96;1:18:-7.03;1:19:-4.40",
        "smiles": "O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E-pentadecatrienyl]catechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E,13'Z-pentadecatrienyl]catechol; 8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E-pentadecatrienyl]catechol; urushiol dimer",
            "MetaCyc: CPD-12632",
            "PlantCyc: CPD-12632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 591.86,
        "deltagerr": 3.81,
        "formula": "C42H58O4",
        "id": "cpd23503",
        "inchikey": "RRISDBXWLOLICW-VXLUQKRESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.0,
        "name": "8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E-pentadecatrienyl]catechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:9.81;1:44:9.21;1:45:13.25;1:46:12.65",
        "pkb": "1:43:-6.29;1:44:-6.30;1:45:-6.28;1:46:-6.28",
        "smiles": "C/C=C\\C=C\\C=C/CCCCCCCCc1cc(C(/C=C/C=C/C=C\\C)CCCCCCCc2cccc(O)c2O)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl}carbamoyl)butanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (glutathion-S-yl)(1H-indol-3-yl)acetonitrile; 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl}carbamoyl)butanoic acid; IAN-glutathione conjugate; gammaGluCys(IAN)Gly; indole-3-acetonitrile-glutatione conjugate",
            "AraCyc: CPD-12634",
            "MetaCyc: CPD-12634",
            "PlantCyc: CPD-12634"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.21,
        "deltagerr": 5.41,
        "formula": "C20H22N5O6S",
        "id": "cpd23504",
        "inchikey": "IYKWLNJKMRZQJG-JFXOEICMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl}carbamoyl)butanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.52;1:23:17.02;1:24:14.80;1:25:12.71;1:28:3.36;1:31:1.79",
        "pkb": "1:22:9.31",
        "smiles": "N#CC(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-[(1-carboxy-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl)carbamoyl]butanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-cysteinylglycin-S-yl)(1H-indol-3-yl)acetonitrile; 2-amino-4-[(1-carboxy-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl)carbamoyl]butanoic acid; GlyCys(IAN); IAN-gamma-glutamylcysteine conjugate; IAN-gamma-glycylcysteine conjugate; gammaGluCys(IAN); indole-3-acetonitrile-gamma-glutamylcysteine conjugate",
            "AraCyc: CPD-12635",
            "MetaCyc: CPD-12635",
            "PlantCyc: CPD-12635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.23,
        "deltagerr": 5.27,
        "formula": "C15H16N4O3S",
        "id": "cpd23505",
        "inchikey": "KRSCQOPJLNSQDL-AMGKYWFPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "2-amino-4-[(1-carboxy-2-{[cyano(1H-indol-3-yl)methyl]sulfanyl}ethyl)carbamoyl]butanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:13:11.61;1:18:17.02;1:19:14.45;1:21:3.07",
        "pkb": "1:17:8.03;1:22:-4.93",
        "smiles": "N#CC(SC[C@H]([NH3+])C(=O)NCC(=O)[O-])c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-3-{[cyano(1H-indol-3-yl)methyl]sulfanyl}propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(cystein-S-yl)-2-(1H-indol-3-yl)-acetonitrile; 2-amino-3-{[cyano(1H-indol-3-yl)methyl]sulfanyl}propanoic acid; Cys(IAN); IAN-cysteine conjugate; indole-3-acetonitrile-cysteine conjugate",
            "AraCyc: CPD-12636",
            "MetaCyc: CPD-12636",
            "PlantCyc: CPD-12636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.65,
        "deltagerr": 5.23,
        "formula": "C13H13N3O2S",
        "id": "cpd23506",
        "inchikey": "XNBDZHNCVGUXMR-NUHJPDEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "2-amino-3-{[cyano(1H-indol-3-yl)methyl]sulfanyl}propanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:12:11.62;1:16:17.02;1:17:0.75",
        "pkb": "1:15:9.11",
        "smiles": "N#CC(SC[C@H]([NH3+])C(=O)[O-])c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-12642",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12642",
            "MetaCyc: CPD-12642",
            "PlantCyc: CPD-12642"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4O3R",
        "id": "cpd23507",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12642",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.76;1:6:3.63",
        "pkb": "1:5:-7.35",
        "smiles": "*CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxycumene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxycumene; 2-phenyl-2-propanol; 2-phenylpropan-2-ol",
            "MetaCyc: CPD-12643",
            "PlantCyc: CPD-12643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.02,
        "deltagerr": 0.7,
        "formula": "C9H12O",
        "id": "cpd23508",
        "inchikey": "BDCFWIDZNLCTMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "1-hydroxycumene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.60",
        "pkb": "1:10:-2.97",
        "smiles": "CC(C)(O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-palmitoyl-2-vernoloyl-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-palmitoyl-2-vernoloyl-phosphatidylcholine",
            "MetaCyc: CPD-12644",
            "PlantCyc: CPD-12644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -274.69,
        "deltagerr": 3.94,
        "formula": "C42H80NO9P",
        "id": "cpd23509",
        "inchikey": "HZKBHRZARZUXPO-JLBYXMBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 773.0,
        "name": "1-palmitoyl-2-vernoloyl-phosphatidylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:46:1.86",
        "pkb": "1:44:-6.75;1:45:-7.35;1:52:-4.20",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CC1OC1CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14Z,17Z)-eicosa-11,14,17-trienoyl-CoA; (11Z,14Z,17Z)-eicosatrienoyl-CoA; (11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA; (11Z,14Z,17Z)-icosatrienoyl-CoA; 20:3delta11,14,17",
            "AraCyc: CPD-12647",
            "CornCyc: CPD-12647",
            "MetaCyc: CPD-12647",
            "PlantCyc: CPD-12647",
            "PoplarCyc: CPD-12647"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -64.35,
        "deltagerr": 3.01,
        "formula": "C41H64N7O17P3S",
        "id": "cpd23510",
        "inchikey": "BVBYYRVLCDMZNJ-SKYNJMBCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1055.0,
        "name": "(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:55:0.92;1:56:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,11Z,14Z)-icosa-5,11,14-trienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,11Z,14Z)-icosa-5,11,14-trienoyl-CoA; 20:3delta5,11,14; 5,11,14-eicosatrienoic acid; 5,11,14-icosatrienoyl-CoA; sciadonic acid; sciadonoyl-CoA",
            "MetaCyc: CPD-12648",
            "PlantCyc: CPD-12648",
            "PoplarCyc: CPD-12648",
            "SoyCyc: CPD-12648"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -64.35,
        "deltagerr": 3.01,
        "formula": "C41H64N7O17P3S",
        "id": "cpd23511",
        "inchikey": "DCYIEPVBULEBTJ-URMZFEJISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1055.0,
        "name": "(5Z,11Z,14Z)-icosa-5,11,14-trienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA; 20:4delta5,11,14,17; juniperonic acid; juniperonoyl-CoA",
            "MetaCyc: CPD-12649",
            "PlantCyc: CPD-12649",
            "PoplarCyc: CPD-12649",
            "SoyCyc: CPD-12649"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -65.34,
        "deltagerr": 3.16,
        "formula": "C41H62N7O17P3S",
        "id": "cpd23512",
        "inchikey": "NZYUEBLTGZPFJL-JZLOKNPHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1053.0,
        "name": "(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-Hydroxy-phenyl)-chroman-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-Hydroxy-phenyl)-chroman-4-one; 2-hydroxyflavanone",
            "MetaCyc: CPD-12650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.67,
        "deltagerr": 3.15,
        "formula": "C15H12O6",
        "id": "cpd23513",
        "inchikey": "IPJPEHHOBJDDIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "2-(2-Hydroxy-phenyl)-chroman-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.76;1:16:8.77;1:17:12.52;1:19:9.36;1:20:10.49",
        "pkb": "1:16:-5.63;1:17:-6.30;1:18:-7.78;1:19:-4.85;1:20:-6.39;1:21:-4.98",
        "smiles": "O=C1CC(c2cccc(O)c2O)Oc2c(O)cc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,12-(Z,Z)-octadecadien-6-ynoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-octadeca-9,12-dien-6-ynoate; (9Z,12Z)-octadecadi-9,12-en-6-ynoate; (9Z,12Z)-octadecadien-6-ynoate; (9Z,12Z)-octadecadien-6-ynoic acid; 9,12-(Z,Z)-octadecadien-6-ynoate; 9,12-(Z,Z)-octadecadien-6-ynoic acid; all-cis-9,12-octadecadien-6-ynoate; all-cis-9,12-octadecadien-6-ynoic acid; cis-9,12-octadecadien-6-ynoate; cis-9,12-octadecadien-6-ynoic acid",
            "MetaCyc: CPD-12652",
            "PlantCyc: CPD-12652"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 63.85,
        "deltagerr": 4.82,
        "formula": "C18H27O2",
        "id": "cpd23514",
        "inchikey": "UECZBRRJYAZMDX-HZJYTTRNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "9,12-(Z,Z)-octadecadien-6-ynoate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.59",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\CC#CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,12,15-(Z,Z,Z)-octadecatrien-6-ynoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z)-octadecatrien-6-ynoate; (9Z,12Z,15Z)-octadecatrien-6-ynoic acid; 9,12,15-(Z,Z,Z)-octadecatrien-6-ynoate; 9,12,15-(Z,Z,Z)-octadecatrien-6-ynoic acid; all-cis-9,12,15-octadecatrien-6-ynoate; all-cis-9,12,15-octadecatrien-6-ynoic acid; cis-9,12,15-octadecatrien-6-ynoate; cis-9,12,15-octadecatrien-6-ynoic acid; dicranin",
            "MetaCyc: CPD-12654",
            "PlantCyc: CPD-12654"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 86.21,
        "deltagerr": 4.91,
        "formula": "C18H25O2",
        "id": "cpd23515",
        "inchikey": "UXMMIMGEKFYPFK-PDBXOOCHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "9,12,15-(Z,Z,Z)-octadecatrien-6-ynoate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.59",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CC#CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dibenzoylmethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione; 2,4,4',6-tetrahydroxydibenzoylmethane; dibenzoylmethane; dibenzoylmethane tautomer; naringenin dibenzoylmethane tautomer",
            "MetaCyc: CPD-12655",
            "PlantCyc: CPD-12655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.0,
        "deltagerr": 2.21,
        "formula": "C15H12O6",
        "id": "cpd23516",
        "inchikey": "LYBOINSLCFYPDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "dibenzoylmethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:10.69;1:16:7.52;1:17:8.15;1:19:9.50;1:20:11.96",
        "pkb": "1:16:-6.93;1:17:-6.33;1:18:-7.40;1:19:-4.61;1:20:-4.61;1:21:-8.39",
        "smiles": "O=C(CC(=O)c1c(O)cc(O)cc1O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-glucosyl-2-hydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-C-glucosyl-2,4,4',6-tetrahydroxydibenzoylmethane; C-glucosyl-2-hydroxyflavanone",
            "MetaCyc: CPD-12656; CPD-15088",
            "PlantCyc: CPD-12656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -327.76,
        "deltagerr": 2.95,
        "formula": "C21H22O11",
        "id": "cpd23517",
        "inchikey": "GCEHZSFCBPUADZ-VJXVFPJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "C-glucosyl-2-hydroxyflavanone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:11.73;1:23:7.94;1:26:10.49;1:27:7.31;1:28:12.66;1:29:9.27;1:30:14.85;1:31:13.55",
        "pkb": "1:23:-6.93;1:26:-4.62;1:27:-6.43;1:28:-3.64;1:29:-4.72;1:30:-3.65;1:31:-3.69",
        "smiles": "O=C(CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dihydroxybenzoate 2-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dihydroxybenzoate 2-O-beta-D-glucoside; 2,5-dihydroxybenzoic acid 2-O-beta-D-glucoside; 2-(beta-D-glucopyranosyloxy)-5-hydroxy-benzoic acid; 5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate; DHB2G; benzoic acid, 2-(beta-D-glucopyranosyloxy)-5-hydroxy-",
            "MetaCyc: CPD-12663",
            "PlantCyc: CPD-12663"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -171.54,
        "deltagerr": 1.14,
        "formula": "C13H15O9",
        "id": "cpd23518",
        "inchikey": "GEZJVEGHJRPQEX-BZNQNGANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "2,5-dihydroxybenzoate 2-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.03;1:15:9.87;1:16:13.20;1:17:14.42;1:18:12.20;1:20:3.39",
        "pkb": "1:14:-2.98;1:15:-5.95;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:21:-5.40;1:22:-4.31",
        "smiles": "O=C([O-])c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dihydroxybenzoate 5-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dihydroxybenzoate 5-O-beta-D-glucoside; 2,5-dihydroxybenzoic acid 5-O-beta-D-glucoside; DHB5G",
            "AraCyc: CPD-12665",
            "MetaCyc: CPD-12665",
            "PlantCyc: CPD-12665"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -171.53,
        "deltagerr": 1.14,
        "formula": "C13H15O9",
        "id": "cpd23519",
        "inchikey": "CBTFERBMQQAROP-BZNQNGANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "2,5-dihydroxybenzoate 5-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.07;1:15:13.93;1:16:13.14;1:17:14.52;1:18:12.19;1:19:2.51",
        "pkb": "1:14:-2.98;1:15:-6.23;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:21:-5.35;1:22:-4.30",
        "smiles": "O=C([O-])c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-octadecenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-octadecenal; cis-9-octadecenal; octadecenal",
            "MetaCyc: CPD-12667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.23,
        "deltagerr": 1.34,
        "formula": "C18H34O",
        "id": "cpd23520",
        "inchikey": "ZENZJGDPWWLORF-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "9-octadecenal",
        "notes": [
            "GC"
        ],
        "pka": "1:17:17.93",
        "pkb": "1:19:-6.94",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-2-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-2-glycerol; cytidine-5'-diphosphate-glycerol",
            "MetaCyc: CPD-12670"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -414.01,
        "deltagerr": 1.12,
        "formula": "C12H19N3O13P2",
        "id": "cpd23521",
        "inchikey": "YPKWBIWRQWQACN-QCNRFFRDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.0,
        "name": "CDP-2-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.44;1:17:15.05;1:18:13.85;1:19:12.55;1:22:1.80;1:24:3.18",
        "pkb": "1:14:4.34;1:16:-2.99;1:17:-2.99;1:18:-3.66;1:19:-3.79;1:26:-4.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC(CO)CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-5-deoxy-D-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-5-deoxy-D-ribose",
            "MetaCyc: CPD-12671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.22,
        "deltagerr": 0.45,
        "formula": "C5H9ClO4",
        "id": "cpd23522",
        "inchikey": "KDUJLBVYFZOEJP-MROZADKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "5-chloro-5-deoxy-D-ribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.41;1:9:12.34;1:10:14.83",
        "pkb": "1:7:-7.63;1:8:-3.55;1:9:-3.89;1:10:-3.66",
        "smiles": "O=C[C@H](O)[C@H](O)[C@H](O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-5-deoxy-D-ribono-gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-5-deoxy-D-ribono-gamma-lactone",
            "MetaCyc: CPD-12672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.42,
        "deltagerr": 0.63,
        "formula": "C5H7ClO4",
        "id": "cpd23523",
        "inchikey": "CBQUKTYYJALFIT-FJWSOENFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "5-chloro-5-deoxy-D-ribono-gamma-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.75;1:8:11.64",
        "pkb": "1:7:-3.72;1:8:-4.26;1:9:-7.44",
        "smiles": "O=C1OC(CCl)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-5-deoxy-D-ribonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-5-deoxy-D-ribonate",
            "MetaCyc: CPD-12673"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.69,
        "deltagerr": 0.47,
        "formula": "C5H8ClO5",
        "id": "cpd23524",
        "inchikey": "IJQSOCFSKCENOW-BXXZVTAOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "5-chloro-5-deoxy-D-ribonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.71;1:8:15.02;1:9:12.77;1:10:3.34",
        "pkb": "1:7:-3.55;1:8:-3.70;1:9:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)[C@H](O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Salinosporamide_A",
        "abstract_compound": null,
        "aliases": [
            "Name: Salinosporamide_A; salinosporamide A",
            "MetaCyc: CPD-12674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.39,
        "deltagerr": 6.26,
        "formula": "C15H20ClNO4",
        "id": "cpd23525",
        "inchikey": "NGWSFRIPKNWYAO-SHTIJGAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "Salinosporamide_A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:10.32;1:18:13.73",
        "pkb": "1:18:-3.35;1:19:-2.16;1:20:-8.44",
        "smiles": "C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chloroethylmalonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: chloroethylmalonyl-CoA",
            "MetaCyc: CPD-12675"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -506.08,
        "deltagerr": 1.93,
        "formula": "C26H36ClN7O19P3S",
        "id": "cpd23526",
        "inchikey": "JBXARLINRLQPIS-MIZDRFBCSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.0,
        "name": "chloroethylmalonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:3.95;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.18",
        "pkb": "1:31:4.93;1:32:-7.46;1:33:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CCCl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-CIRP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-CIRP; 5-chloro-5-deoxyribose 1-phosphate",
            "MetaCyc: CPD-12677"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -273.02,
        "deltagerr": 0.55,
        "formula": "C5H8ClO7P",
        "id": "cpd23527",
        "inchikey": "DGVIESZNPVJDPQ-SOOFDHNKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "5'-CIRP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.94;1:8:12.30;1:9:1.16;1:11:6.22",
        "pkb": "1:7:-3.67;1:8:-3.96;1:12:-4.39",
        "smiles": "O=P([O-])([O-])OC1O[C@H](CCl)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chloro-3-hydroxybutyryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chloro-3-hydroxybutyryl-CoA",
            "MetaCyc: CPD-12679"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -455.32,
        "deltagerr": 1.91,
        "formula": "C25H37ClN7O18P3S",
        "id": "cpd23528",
        "inchikey": "CWLUDLDKZXZJCX-VKBDFPRVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 887.0,
        "name": "4-chloro-3-hydroxybutyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:37:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chloro-crotonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chloro-crotonyl-CoA",
            "MetaCyc: CPD-12680"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -417.96,
        "deltagerr": 2.06,
        "formula": "C25H35ClN7O17P3S",
        "id": "cpd23529",
        "inchikey": "QYWZQBUYPWTPGB-GLTODZKNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 869.0,
        "name": "4-chloro-crotonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:36:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Prephenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Prephenic acid; dehydroprephenate",
            "MetaCyc: CPD-12681"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -109.39,
        "deltagerr": 1.92,
        "formula": "C10H10O6",
        "id": "cpd23530",
        "inchikey": "MXUSKESWNDDUIC-WKEGUHRASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "Prephenic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.32;1:14:2.94;1:15:3.97",
        "pkb": "1:11:-1.79;1:12:-9.69",
        "smiles": "O=C([O-])C(=O)C[C@]1(C(=O)[O-])C=C[C@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate",
            "MetaCyc: CPD-12682"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 6.89,
        "deltagerr": 1.56,
        "formula": "C9H9O3",
        "id": "cpd23531",
        "inchikey": "YFTRWHCSHCKDRJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.49;1:12:3.42",
        "pkb": "1:10:-9.75",
        "smiles": "O=C([O-])C(=O)CC1=CC=CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(1S)-cyclohex-3-en-1-yl)]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(1S)-cyclohex-3-en-1-yl)]-2-oxopropanoate",
            "MetaCyc: CPD-12683"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -76.12,
        "deltagerr": 1.01,
        "formula": "C9H11O3",
        "id": "cpd23532",
        "inchikey": "USBNKSOGWINKLJ-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "3-[(1S)-cyclohex-3-en-1-yl)]-2-oxopropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:3.53",
        "pkb": "1:10:-9.67",
        "smiles": "O=C([O-])C(=O)C[C@H]1C=CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-3-cyclohex-2'-enylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-3-cyclohex-2'-enylalanine",
            "MetaCyc: CPD-12684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.35,
        "deltagerr": 1.01,
        "formula": "C9H15NO2",
        "id": "cpd23533",
        "inchikey": "FKVPHUGFNJWBDU-YUMQZZPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "L-3-cyclohex-2'-enylalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:2.66",
        "pkb": "1:10:9.51",
        "smiles": "[NH3+][C@@H](C[C@H]1C=CCCC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salinosporamide B",
        "abstract_compound": null,
        "aliases": [
            "Name: salinosporamide B",
            "MetaCyc: CPD-12685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -122.96,
        "deltagerr": 6.25,
        "formula": "C15H21NO4",
        "id": "cpd23534",
        "inchikey": "SCJZQKFFYIGMCI-SHTIJGAHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "salinosporamide B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.55;1:17:13.73",
        "pkb": "1:17:-3.35;1:18:-2.10;1:19:-8.44",
        "smiles": "CC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salinosporamide D",
        "abstract_compound": null,
        "aliases": [
            "Name: salinosporamide D",
            "MetaCyc: CPD-12686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.58,
        "deltagerr": 6.24,
        "formula": "C14H19NO4",
        "id": "cpd23535",
        "inchikey": "XSAPVTUEGDPTEC-BTXSVYSASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "salinosporamide D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:10.49;1:16:13.73",
        "pkb": "1:16:-3.35;1:17:-2.29;1:18:-8.44",
        "smiles": "C[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salinosporamide E",
        "abstract_compound": null,
        "aliases": [
            "Name: salinosporamide E",
            "MetaCyc: CPD-12689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.34,
        "deltagerr": 6.25,
        "formula": "C16H23NO4",
        "id": "cpd23536",
        "inchikey": "UIVOURYCXDWHCU-BFPXCNAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "salinosporamide E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:10.61;1:18:13.73",
        "pkb": "1:18:-3.35;1:19:-1.82;1:20:-8.44",
        "smiles": "CCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cinnabaramide A",
        "abstract_compound": null,
        "aliases": [
            "Name: cinnabaramide A",
            "MetaCyc: CPD-12690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.48,
        "deltagerr": 6.26,
        "formula": "C19H29NO4",
        "id": "cpd23537",
        "inchikey": "KAZLTNBVAYOUNF-MUAMBBPCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "cinnabaramide A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.75;1:21:13.73",
        "pkb": "1:21:-3.35;1:22:-1.82;1:23:-8.44",
        "smiles": "CCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2,3-dihydroxypropane-1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-3-sulfopropanediol; (S)-2,3-dihydroxypropane 1-sulfonate; (S)-2,3-dihydroxypropane-1-sulfonate; DHPS; sulfopropanediol",
            "MetaCyc: CPD-12693"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -198.43,
        "deltagerr": 0.81,
        "formula": "C3H7O5S",
        "id": "cpd23538",
        "inchikey": "YPFUJZAAZJXMIP-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "(S)-2,3-dihydroxypropane-1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.63;1:5:13.77;1:6:-1.34",
        "pkb": "1:4:-2.96;1:5:-3.44",
        "smiles": "O=S(=O)([O-])C[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-3-hydroxy-propane-1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2-oxo-3-sulfopropane; 2-oxo-3-hydroxy-propane-1-sulfonate",
            "MetaCyc: CPD-12694"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -190.41,
        "deltagerr": 0.79,
        "formula": "C3H5O5S",
        "id": "cpd23539",
        "inchikey": "MZULZEBLIRPPES-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-oxo-3-hydroxy-propane-1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:17.66;1:4:13.86;1:6:-1.53",
        "pkb": "1:4:-3.31;1:5:-8.28",
        "smiles": "O=C(CO)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-hydroxy-2-methylbutanenitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-2-methylbutanenitrile; 2-Hydroxy-2-methylbutyronitriles",
            "MetaCyc: 2-Hydroxy-2-methylbutyronitriles; CPD-12700",
            "PlantCyc: 2-Hydroxy-2-methylbutyronitriles"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.56,
        "deltagerr": 4.94,
        "formula": "C5H9NO",
        "id": "cpd23540",
        "inchikey": "VMEHOTODTPXCKT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd21875",
        "mass": 99.0,
        "name": "(2S)-2-hydroxy-2-methylbutanenitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.48",
        "pkb": "1:7:-3.90",
        "smiles": "CCC(C)(O)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gentisyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: gentisyl-CoA",
            "MetaCyc: CPD-12703"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -486.85,
        "deltagerr": 2.11,
        "formula": "C28H36N7O19P3S",
        "id": "cpd23541",
        "inchikey": "JWFTZSFRBMKSNJ-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 903.0,
        "name": "gentisyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:9.75;1:37:11.77;1:43:0.92;1:45:5.94;1:46:0.82;1:48:3.27",
        "pkb": "1:32:4.89;1:33:-3.39;1:36:-5.43;1:37:-4.16",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "capnine",
        "abstract_compound": null,
        "aliases": [
            "Name: capnine",
            "MetaCyc: CPD-12704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -144.12,
        "deltagerr": 1.4,
        "formula": "C17H37NO4S",
        "id": "cpd23542",
        "inchikey": "XMTQSVIYISYLNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "capnine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.59;1:20:-1.02",
        "pkb": "1:18:9.15;1:19:-2.99",
        "smiles": "CC(C)CCCCCCCCCCCC(O)C([NH3+])CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-methylmyristoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-methylmyristoyl-CoA; isopentadecanoyl-CoA",
            "MetaCyc: CPD-12705"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -166.65,
        "deltagerr": 2.4,
        "formula": "C36H60N7O17P3S",
        "id": "cpd23543",
        "inchikey": "TZHWAJXXUMOTBV-VTINEICCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 991.0,
        "name": "13-methylmyristoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:40:4.89;1:41:-7.46;1:42:-1.06;1:46:-3.87",
        "smiles": "CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-fluoro-5-deoxy-D-ribose-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-fluoro-5-deoxy-D-ribose 1-phosphate; 5-fluoro-5-deoxy-D-ribose-1-phosphate",
            "MetaCyc: CPD-12706"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8FO7P",
        "id": "cpd23544",
        "inchikey": "LUQFMENCTWEBSQ-TXICZTDVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "5-fluoro-5-deoxy-D-ribose-1-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.90;1:8:12.29;1:9:1.16;1:11:6.22",
        "pkb": "1:7:-3.69;1:8:-3.96;1:12:-4.40",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@H](CF)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S)-5-fluoro-5-deoxy-d-ribulose-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S)-5-fluoro-5-deoxy-D-ribulose 1-phosphate; (3R,4S)-5-fluoro-5-deoxy-d-ribulose-1-phosphate; 5-fluoro-5-deoxy-D-ribulose 1-phosphate; 5-fluoro-5-deoxy-d-ribulose-1-phosphate",
            "MetaCyc: CPD-12707",
            "PlantCyc: CPD-12707"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8FO7P",
        "id": "cpd23545",
        "inchikey": "RGVDXIXIXWVTIL-NQXXGFSBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "(3R,4S)-5-fluoro-5-deoxy-d-ribulose-1-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:16.51;1:7:13.88;1:9:12.20;1:10:1.18;1:12:6.21",
        "pkb": "1:7:-3.69;1:8:-8.56;1:9:-3.99",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-aminosalicylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxy-4-hydroxyaniline; 5-amino-2-hydroxybenzoate; 5-aminosalicylate; mesalamine; mesalazine",
            "MetaCyc: CPD-12711"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.12,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd23546",
        "inchikey": "KBOPZPXVLCULAV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "5-aminosalicylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.48;1:10:2.02",
        "pkb": "1:8:5.87;1:9:-6.63",
        "smiles": "Nc1ccc(O)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-fuoro-5-O-sulphamoyladenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-fluoro-5'-O-sulphamoyladenosine; 4-fuoro-5-O-sulphamoyladenosine; nucleocidin",
            "MetaCyc: CPD-12712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13FN6O6S",
        "id": "cpd23547",
        "inchikey": "LTBCQBSAWAZBDF-SOKRJBHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "4-fuoro-5-O-sulphamoyladenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.54;1:13:10.93;1:18:13.41;1:19:11.83",
        "pkb": "1:12:-6.38;1:14:3.94;1:15:-7.80;1:16:-1.05;1:18:-3.90;1:19:-4.19;1:23:-5.22",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@@](F)(COS(N)(=O)=O)[C@@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-fluoro-2-propanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-fluoro-2-propanone; 1-fluoroacetone; fluoroacetone",
            "MetaCyc: CPD-12713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5FO",
        "id": "cpd23548",
        "inchikey": "MSWVMWGCNZQPIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.0,
        "name": "1-fluoro-2-propanone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:16.69",
        "pkb": "1:5:-7.92",
        "smiles": "CC(=O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fluorooleate",
        "abstract_compound": null,
        "aliases": [
            "Name: fluorooleate; fluorooleic acid; mega-fluoro-9-octadecenoic acid",
            "MetaCyc: CPD-12714"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32FO2",
        "id": "cpd23549",
        "inchikey": "XZCKFYWUUUBKNC-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "fluorooleate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:4.99",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCC/C=C\\CCCCCCCCF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxohepta--3,5-dienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxohepta--3,5-dienedioate; 2-oxohepta--3,5-dienedioic acid",
            "MetaCyc: CPD-12715"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -111.05,
        "deltagerr": 0.74,
        "formula": "C7H4O5",
        "id": "cpd23550",
        "inchikey": "WCKGDNDMGBXASH-TZFCGSKZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-oxohepta--3,5-dienedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.92;1:12:2.69",
        "pkb": "",
        "smiles": "O=C([O-])/C=C\\C=C\\C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "streptothricin D",
        "abstract_compound": null,
        "aliases": [
            "Name: streptothricin D",
            "MetaCyc: CPD-12720"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -274.2,
        "deltagerr": 5.52,
        "formula": "C31H63N12O10",
        "id": "cpd23551",
        "inchikey": "WUJTXMVGXDQPNN-MCIZGYCYSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.0,
        "name": "streptothricin D",
        "notes": [
            "GC"
        ],
        "pka": "1:39:13.73;1:40:12.32;1:49:13.11",
        "pkb": "1:32:10.31;1:33:9.59;1:34:8.68;1:35:9.14;1:43:7.55;1:49:-3.53",
        "smiles": "NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)CC([NH3+])CCCNC(=O)CC([NH3+])CCCNC(=O)CC([NH3+])CCC[NH3+])[C@H]([NH+]=C2NC3C(=O)NCC(O)C3N2)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "streptothricin D acid",
        "abstract_compound": null,
        "aliases": [
            "Name: streptothricin D acid",
            "MetaCyc: CPD-12721"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -322.17,
        "deltagerr": 5.17,
        "formula": "C31H65N12O11",
        "id": "cpd23552",
        "inchikey": "DLWGZGTWTREZQM-RMZZIURSSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 776.0,
        "name": "streptothricin D acid",
        "notes": [
            "GC"
        ],
        "pka": "1:50:2.79",
        "pkb": "1:32:10.33;1:33:8.50;1:34:9.64;1:35:9.24;1:36:8.89;1:43:8.00",
        "smiles": "NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)CC([NH3+])CCCNC(=O)CC([NH3+])CCCNC(=O)CC([NH3+])CCC[NH3+])[C@H]([NH+]=C2NC(C(=O)[O-])C(C(O)C[NH3+])N2)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oroxindin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronate; Oroxindin; oroxindin; wogonin 7-O-beta-D-glucuronate; wogonin-7-O-beta-D-glucuronide",
            "MetaCyc: CPD-12728"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -295.09,
        "deltagerr": 3.14,
        "formula": "C22H19O11",
        "id": "cpd23553",
        "inchikey": "LNOHXHDWGCMVCO-NTKSAMNMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "oroxindin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.80;1:24:7.84;1:25:14.76;1:26:13.27;1:27:12.22;1:29:2.71",
        "pkb": "1:24:-6.35;1:25:-3.69;1:26:-3.73;1:27:-3.95;1:30:-5.08;1:33:-4.33",
        "smiles": "COc1c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-beta-(2-O-beta-D-glucuronosyl)-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-beta-(2-O-beta-D-glucosyluronate)-beta-D-glucoside; cyanidin 3-O-beta-(2-O-beta-D-glucuronosyl)-beta-D-glucoside",
            "MetaCyc: CPD-12729"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H27O17",
        "id": "cpd23554",
        "inchikey": "QLKOQFLYESIQLL-ZJNQYPEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.0,
        "name": "cyanidin 3-O-beta-(2-O-beta-D-glucuronosyl)-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:19.49;1:29:7.46;1:30:8.14;1:31:6.39;1:32:11.54;1:36:13.32;1:37:12.38;1:39:3.00",
        "pkb": "1:29:-5.87;1:30:-6.39;1:31:-5.97;1:32:-6.34;1:36:-3.73;1:37:-3.95",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one; oroxylin A",
            "MetaCyc: CPD-12734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.39,
        "deltagerr": 2.35,
        "formula": "C16H12O5",
        "id": "cpd23555",
        "inchikey": "LKOJGSWUMISDOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.10;1:19:8.68",
        "pkb": "1:17:-8.11;1:18:-6.83;1:19:-5.52;1:20:-4.81;1:21:-5.52",
        "smiles": "COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate; D-threo-3-phenylserine; D-threo-beta-phenylserine; D-threo-phenylserine",
            "MetaCyc: CPD-12740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.62,
        "deltagerr": 0.63,
        "formula": "C9H11NO3",
        "id": "cpd23556",
        "inchikey": "VHVGNTVUSQUXPS-SFYZADRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "(2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.91;1:12:2.16",
        "pkb": "1:10:8.88;1:11:-3.40",
        "smiles": "[NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R)-2-amino-3-hydroxy-3-phenylpropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-2-amino-3-hydroxy-3-phenylpropanoate; D-erythro-3-phenylserine; D-erythro-beta-phenylserine; D-erythro-phenylserine",
            "MetaCyc: CPD-12741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.62,
        "deltagerr": 0.63,
        "formula": "C9H11NO3",
        "id": "cpd23557",
        "inchikey": "VHVGNTVUSQUXPS-HTQZYQBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "(2R,3R)-2-amino-3-hydroxy-3-phenylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.91;1:12:2.16",
        "pkb": "1:10:8.88;1:11:-3.40",
        "smiles": "[NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13E)-8alpha-hydroxylabda-13-en-15-yl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E)-8alpha-Hydroxylabd-13-en-15-yl diphosphate; (13E)-8alpha-hydroxylabd-13-en-15-yl diphosphate; (13E)-8alpha-hydroxylabda-13-en-15-yl diphosphate; 8-hydroxycopalyl diphosphate; Copal-8-ol diphosphate; copal-8-ol-diphosphate",
            "KEGG: C20270",
            "MetaCyc: CPD-12745",
            "PlantCyc: CPD-12745"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -454.6,
        "deltagerr": 3.56,
        "formula": "C20H36O8P2",
        "id": "cpd23558",
        "inchikey": "ZDGVATANBJCRHY-NUKBDRAPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "(13E)-8alpha-hydroxylabda-13-en-15-yl diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:3.20;1:26:1.77;1:27:7.42",
        "pkb": "1:30:-0.44",
        "smiles": "C/C(=C\\COP(=O)([O-])OP(=O)([O-])O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "labd-13-en-8alpha-,15 diol",
        "abstract_compound": null,
        "aliases": [
            "Name: labd-13-en-8alpha-,15 diol",
            "MetaCyc: CPD-12746",
            "PlantCyc: CPD-12746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.9,
        "deltagerr": 3.55,
        "formula": "C20H38O2",
        "id": "cpd23559",
        "inchikey": "MCHQEVJMCLOQAZ-YXAMPDCWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "labd-13-en-8alpha-,15 diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.11",
        "pkb": "1:21:-1.89;1:22:-0.45",
        "smiles": "CC(CCO)CCC1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "manoyl oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (13R)-8,13-epoxylabd-14-ene; manoyl oxide",
            "MetaCyc: CPD-12748",
            "PlantCyc: CPD-12748"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.16,
        "deltagerr": 6.64,
        "formula": "C20H34O",
        "id": "cpd23560",
        "inchikey": "IGGWKHQYMAJOHK-NKBYQBPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "manoyl oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-4.24",
        "smiles": "C=C[C@@]1(C)CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-decanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-decanol; decan-2-ol",
            "MetaCyc: CPD-12749",
            "PlantCyc: CPD-12749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.1,
        "deltagerr": 0.75,
        "formula": "C10H22O",
        "id": "cpd23561",
        "inchikey": "ACUZDYFTRHEKOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "2-decanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.68",
        "pkb": "1:11:-1.63",
        "smiles": "CCCCCCCCC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-epi manoyl oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-epi manoyl oxide",
            "MetaCyc: CPD-12751",
            "PlantCyc: CPD-12751"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.16,
        "deltagerr": 6.64,
        "formula": "C20H34O",
        "id": "cpd23562",
        "inchikey": "IGGWKHQYMAJOHK-DBYSVDLZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "13-epi manoyl oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-4.24",
        "smiles": "C=C[C@]1(C)CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-S-geranylgeranyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-S-geranylgeranyl-L-cysteine",
            "MetaCyc: CPD-12753",
            "PlantCyc: CPD-12753"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 386.13,
        "deltagerr": 2.65,
        "formula": "C25H40NO3S",
        "id": "cpd23563",
        "inchikey": "PKFBJSDMCRJYDC-GEZSXCAASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "N-acetyl-S-geranylgeranyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:14.11;1:28:4.11",
        "pkb": "1:27:-2.00",
        "smiles": "CC(=O)N[C@@H](CSC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphit",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphit; phosphite",
            "MetaCyc: CPD-12755"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2O3P",
        "id": "cpd23564",
        "inchikey": "ABLZXFCXXLZCGV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "phosphit",
        "notes": [
            "GC"
        ],
        "pka": "1:2:8.54;1:3:2.07",
        "pkb": "",
        "smiles": "O=[PH]([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-ethyl hydroxy acrylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-ethyl hydroxy acrylic acid; 3-hydroxypentanoate; 3-hydroxypentanoic acid; 3-hydroxyvalerate; beta-hydroxyvaleric acid",
            "MetaCyc: CPD-12765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.94,
        "deltagerr": 0.25,
        "formula": "C5H9O3",
        "id": "cpd23565",
        "inchikey": "REKYPYSUBKSCAT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "3-ethyl hydroxy acrylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.30;1:7:4.56",
        "pkb": "1:6:-2.79",
        "smiles": "CCC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol; cellobiosyl-diphosphoundecaprenol",
            "MetaCyc: CPD-12768"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 581.21,
        "deltagerr": 6.67,
        "formula": "C67H110O17P2",
        "id": "cpd23566",
        "inchikey": "PISUQUAXARITNN-JRSQUVJUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1250.0,
        "name": "D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:69:15.01;1:70:14.46;1:71:13.85;1:72:13.17;1:73:12.49;1:74:11.94;1:76:3.17;1:78:1.73",
        "pkb": "1:69:-2.98;1:70:-3.65;1:71:-3.68;1:72:-3.69;1:73:-3.95;1:74:-3.96",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol; alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol",
            "MetaCyc: CPD-12769"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -632.02,
        "deltagerr": 7.23,
        "formula": "C73H120O22P2",
        "id": "cpd23567",
        "inchikey": "UKXCGEAWKVTCEG-NEKAKINZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1412.0,
        "name": "D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:78:13.18;1:79:13.72;1:80:14.24;1:81:12.66;1:82:12.25;1:83:11.80;1:85:3.17;1:87:1.73",
        "pkb": "1:78:-3.66;1:79:-3.68;1:80:-3.69;1:81:-3.95;1:82:-3.96;1:83:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,octacis-undecaprenol; beta-D-glucuronate-(1,2)-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol",
            "MetaCyc: CPD-12771"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -833.72,
        "deltagerr": 8.23,
        "formula": "C79H127O28P2",
        "id": "cpd23568",
        "inchikey": "GVXHLXASJYGJHN-PKNWGLGESA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1588.0,
        "name": "GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:73:19.49;1:87:13.40;1:89:12.75;1:90:12.33;1:91:11.87;1:93:3.45;1:95:2.87;1:97:1.71",
        "pkb": "1:87:-3.73;1:89:-3.95;1:90:-3.96;1:91:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranosyl-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranosyl-diphosphoundecaprenol; alpha-D-glucose-diphosphoundecaprenol; alpha-D-glucosyl-diphosphoundecaprenol; undecaprenol-diphosphate-glucose",
            "MetaCyc: CPD-12773"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 642.75,
        "deltagerr": 6.52,
        "formula": "C61H100O12P2",
        "id": "cpd23569",
        "inchikey": "YNTXUOTYVPQLEH-XLRJZGPESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1088.0,
        "name": "alpha-D-glucopyranosyl-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:62:15.03;1:63:13.20;1:64:14.42;1:65:12.21;1:67:3.17;1:69:1.73",
        "pkb": "1:62:-2.98;1:63:-3.65;1:64:-3.68;1:65:-3.96;1:71:-4.40",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-6-(1H-pyrrol-3-yl)aniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-6-(1H-pyrrol-3-yl)aniline; 2-chloro-6-(1H-pyrrol-3-yl)benzenamine; 4-(2-amino-3-chlorophenyl)pyrrole; monodechloroaminopyrrolnitrin",
            "MetaCyc: CPD-12774"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.71,
        "deltagerr": 0.9,
        "formula": "C10H9ClN2",
        "id": "cpd23570",
        "inchikey": "VLWKKIHFPGKVHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2-chloro-6-(1H-pyrrol-3-yl)aniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:19.68;1:13:17.30",
        "pkb": "1:12:2.44",
        "smiles": "Nc1c(Cl)cccc1-c1cc[nH]c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-4-(2-amino-3-chlorophenyl)pyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-4-(2-amino-3-chlorophenyl)pyrrole; aminopyrrolnitrin",
            "MetaCyc: CPD-12775"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 135.47,
        "deltagerr": 0.83,
        "formula": "C10H8Cl2N2",
        "id": "cpd23571",
        "inchikey": "RWAXAHFFXZKMPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "3-chloro-4-(2-amino-3-chlorophenyl)pyrrole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:19.35;1:14:16.07",
        "pkb": "1:13:1.99",
        "smiles": "Nc1c(Cl)cccc1-c1c[nH]cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-hydroxydecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxydecanoyl-CoA; (R)-3-hydroxydecanoyl-CoA",
            "MetaCyc: CPD-12777"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -810.91,
        "deltagerr": 3.7,
        "formula": "C31H50N7O18P3S",
        "id": "cpd23572",
        "inchikey": "HIVSMYZAMUNFKZ-DULMRFQQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 937.0,
        "name": "(R)-3-hydroxydecanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:46:5.94;1:48:0.83;1:51:3.27",
        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06;1:42:-3.87",
        "smiles": "CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxydecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxydecanoate; (3R)-3-hydroxydecanoic acid; (R)-3-hydroxydecanoate; (R)-3-hydroxydecanoic acid; D-3-hydroxydecanoic acid; D-beta-hydroxydecanoic acid; Myrmicacin",
            "MetaCyc: CPD-12779"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 74.85,
        "deltagerr": 0.64,
        "formula": "C10H19O3",
        "id": "cpd23573",
        "inchikey": "FYSSBMZUBSBFJL-SECBINFHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "(3R)-3-hydroxydecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.29;1:12:4.67",
        "pkb": "1:11:-2.80",
        "smiles": "CCCCCCC[C@@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xanthan dimer",
        "abstract_compound": null,
        "aliases": [
            "Name: xanthan dimer",
            "MetaCyc: CPD-12780"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -56.78,
        "deltagerr": 8.32,
        "formula": "C115H184O59P2",
        "id": "cpd23574",
        "inchikey": "XLCWVZZEIFORCS-UYKHHSJGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2574.0,
        "name": "xanthan dimer",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:102:12.06;1:103:12.67;1:142:19.11;1:144:19.71;1:146:3.19;1:148:3.66;1:150:2.73;1:152:1.70",
        "pkb": "1:142:-3.96;1:144:-3.95",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Man-beta-(1,4)- GlcA-beta-(1,2)-6-O-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Man-beta-(1,4)- GlcA-beta-(1,2)-6-O-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; D-Man-beta-(1->4)-GlcA-beta-(1->2)-6-O-acetyl-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol; beta-D-mannosyl-(1,4)-beta-D-glucoronate-(1,2)-alpha-6-O-acetyl-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol; monoacetylated xanthan monomer",
            "MetaCyc: CPD-12781"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 309.01,
        "deltagerr": 7.32,
        "formula": "C87H139O34P2",
        "id": "cpd23575",
        "inchikey": "BBTPYXSUGHNSLQ-JNXKOXNNSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1792.0,
        "name": "D-Man-beta-(1,4)- GlcA-beta-(1,2)-6-O-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:81:19.53;1:99:12.97;1:100:12.55;1:101:12.19;1:102:11.77;1:104:3.48;1:106:2.89;1:108:1.71",
        "pkb": "1:99:-3.95;1:100:-3.95;1:101:-3.96;1:102:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-D-Man-beta-(1,4)- GlcA-beta-(1,2)-N-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-acetyl-D-Man-beta-(1,4)- GlcA-beta-(1,2)-N-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; 6-O-acetyl-beta-D-mannosyl-(1,4)-beta-D-glucoronate-(1,2)-alpha-N-acetyl-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol; N-acetyl-D-Man-beta-(1,4)- GlcA-beta-(1,2)-N-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; N-acetyl-beta-D-mannosyl-(1,4)-beta-D-glucoronate-(1,2)-alpha-N-acetyl-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol; diacetylated xanthan monomer",
            "MetaCyc: CPD-12782"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 294.07,
        "deltagerr": 7.49,
        "formula": "C89H141O35P2",
        "id": "cpd23576",
        "inchikey": "WXHLSPDGJCEEES-FXCCJKEVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1834.0,
        "name": "N-acetyl-D-Man-beta-(1,4)- GlcA-beta-(1,2)-N-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:83:19.53;1:101:12.97;1:102:12.55;1:103:12.19;1:104:11.77;1:106:3.47;1:108:2.88;1:110:1.71",
        "pkb": "1:101:-3.95;1:102:-3.95;1:103:-3.96;1:104:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-6-O-acetyl-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-6-O-acetyl-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol; acetylated and pyruvoylated xanthan monomer",
            "MetaCyc: CPD-12783"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1102.35,
        "deltagerr": 10.26,
        "formula": "C90H140O36P2",
        "id": "cpd23577",
        "inchikey": "BHLBWEATDCEZKJ-TXKHAFJHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1862.0,
        "name": "4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-6-O-acetyl-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:82:11.89;1:101:19.52;1:102:12.37;1:103:12.84;1:105:3.53;1:106:3.04;1:109:2.55;1:111:1.68",
        "pkb": "1:101:-3.95;1:102:-3.96;1:103:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@@H]5COC(C)(C(=O)[O-])O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; alpha-D-glucosyl-(1,2)-beta-D-glucuronate-(1,2)-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol",
            "MetaCyc: CPD-12784"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 323.95,
        "deltagerr": 7.18,
        "formula": "C85H137O33P2",
        "id": "cpd23578",
        "inchikey": "KLZCREFEFYCDEX-WNEDXFQQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1750.0,
        "name": "Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:79:19.53;1:97:12.97;1:98:12.55;1:99:12.19;1:100:11.77;1:102:3.48;1:104:2.89;1:106:1.71",
        "pkb": "1:97:-3.95;1:98:-3.95;1:99:-3.96;1:100:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; beta-D-glucosyl-(1,6)-alpha-D-glucosyl-(1,2)-beta-D-glucuronate-(1,2)-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol",
            "MetaCyc: CPD-12785"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 260.26,
        "deltagerr": 7.37,
        "formula": "C91H147O38P2",
        "id": "cpd23579",
        "inchikey": "VXAMHCGLLLDONZ-QYKKZAPKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1912.0,
        "name": "Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:84:19.53;1:106:12.97;1:107:12.55;1:108:12.19;1:109:11.77;1:111:3.46;1:113:2.87;1:115:1.71",
        "pkb": "1:106:-3.95;1:107:-3.95;1:108:-3.96;1:109:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; beta-L-rhamnosyl-(1,6)-beta-D-glucosyl-(1,6)-alpha-D-glucosyl-(1,2)-beta-D-glucuronate-(1,2)-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol",
            "MetaCyc: CPD-12786"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 233.99,
        "deltagerr": 7.67,
        "formula": "C97H157O42P2",
        "id": "cpd23580",
        "inchikey": "ZYAVUDWTGZDSHW-XYKKTBAXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2058.0,
        "name": "L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:89:19.53;1:114:12.97;1:115:12.55;1:116:12.19;1:117:11.77;1:119:3.46;1:121:2.87;1:123:1.71",
        "pkb": "1:114:-3.95;1:115:-3.95;1:116:-3.96;1:117:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-6-O-Ac-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol; beta-L-rhamnosyl-(1,6)-beta-D-glucosyl-(1,6)-alpha-D-glucosyl-(1,2)-beta-D-glucuronate-(1,2)-6-O-acetyl-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol; beta-L-rhamnosyl-(1,6)-beta-D-glucosyl-(1,6)-alpha-D-glucosyl-(1,2)-beta-D-glucuronate-(1,2)-N-acetyl-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-alpha-D-glucosyl-diphosphoundecaprenol; monoacetylated form of acetan monomer",
            "MetaCyc: CPD-12787"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 219.05,
        "deltagerr": 7.82,
        "formula": "C99H159O43P2",
        "id": "cpd23581",
        "inchikey": "NLXOUANNXGTQKI-QXPRXVCNSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2100.0,
        "name": "L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:91:19.53;1:116:12.97;1:117:12.55;1:118:12.19;1:119:11.77;1:121:3.46;1:123:2.87;1:125:1.71",
        "pkb": "1:116:-3.95;1:117:-3.95;1:118:-3.96;1:119:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Nac-Glc-alpha-1-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-6-O-Ac-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-6-O-ac-Glc-alpha-1-diphosphoundecaprenol; L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Nac-Glc-alpha-1-diphosphoundecaprenol; beta-L-rhamnosyl-(1,6)-beta-D-glucosyl-(1,6)-alpha-D-glucosyl-(1,2)-beta-D-glucuronate-(1,2)-6-O-acetyl-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-6-O-acetyl-alpha-D-glucosyl-diphosphoundecaprenol; beta-L-rhamnosyl-(1,6)-beta-D-glucosyl-(1,6)-alpha-D-glucosyl-(1,2)-beta-D-glucuronate-(1,2)-N-acetyl-alpha-D-mannosyl-(1,3)-beta-D-glucosyl-(1,4)-N-acetyl-alpha-D-glucosyl-diphosphoundecaprenol; diacetylated form of acetan monomer",
            "MetaCyc: CPD-12788"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 204.1,
        "deltagerr": 7.99,
        "formula": "C101H161O44P2",
        "id": "cpd23582",
        "inchikey": "OTFBINXSWLCQRM-APXDDPKCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2142.0,
        "name": "L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Nac-Glc-alpha-1-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:93:19.53;1:118:12.97;1:119:12.55;1:120:12.19;1:121:11.77;1:123:3.46;1:125:2.87;1:127:1.71",
        "pkb": "1:118:-3.95;1:119:-3.95;1:120:-3.96;1:121:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reactive Blue 19",
        "abstract_compound": null,
        "aliases": [
            "Name: Reactive Blue 19",
            "MetaCyc: CPD-12795"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H16N2O11S3",
        "id": "cpd23583",
        "inchikey": "MCBQTZHBHPEKHM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "Reactive Blue 19",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.86;1:23:18.03;1:24:19.68;1:31:-2.69;1:32:-2.07",
        "pkb": "1:23:-0.39;1:24:-2.99;1:25:-8.25;1:26:-7.42",
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate); 2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid; 2,2'-azino-di-(3-ethylbenzothiazoline-6-sulfonate); ABTS",
            "AraCyc: CPD-12796",
            "MetaCyc: CPD-12796",
            "PlantCyc: CPD-12796"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -38.97,
        "deltagerr": 8.43,
        "formula": "C18H16N4O6S4",
        "id": "cpd23584",
        "inchikey": "ZTOJFFHGPLIVKC-YAFCTCPESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate)",
        "notes": [
            "GC"
        ],
        "pka": "1:23:-2.64;1:26:-3.24",
        "pkb": "1:19:2.28;1:20:-0.85",
        "smiles": "CCn1/c(=N/N=c2/sc3cc(S(=O)(=O)[O-])ccc3n2CC)sc2cc(S(=O)(=O)[O-])ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3,4-dimethoxyphenyl)methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3,4-dimethoxyphenyl)methanol; 3,4-dimethoxybenzyl alcohol; veratryl alcohol",
            "MetaCyc: CPD-12798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.82,
        "deltagerr": 1.76,
        "formula": "C9H12O3",
        "id": "cpd23585",
        "inchikey": "OEGPRYNGFWGMMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(3,4-dimethoxyphenyl)methanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.95",
        "pkb": "1:10:-2.82;1:11:-4.59;1:12:-5.32",
        "smiles": "COc1ccc(CO)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hypochlorite",
        "abstract_compound": null,
        "aliases": [
            "Name: hypochlorite",
            "EcoCyc: CPD-12800",
            "MetaCyc: CPD-12800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HClO",
        "id": "cpd23586",
        "inchikey": "QWPPOHNGKGFGJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 52.0,
        "name": "hypochlorite",
        "notes": [
            "GC"
        ],
        "pka": "1:2:7.93",
        "pkb": "1:2:-5.89",
        "smiles": "OCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diterpene glycoside",
        "abstract_compound": null,
        "aliases": [
            "Name: diterpene glycoside; fuscicoccin A; fusicoccin",
            "MetaCyc: CPD-12803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -305.06,
        "deltagerr": 4.77,
        "formula": "C36H56O12",
        "id": "cpd23587",
        "inchikey": "KXTYBXCEQOANSX-WYKQKOHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 680.0,
        "name": "diterpene glycoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:14.62;1:40:13.86;1:41:13.11;1:42:12.24",
        "pkb": "1:39:-3.01;1:40:-3.29;1:41:-3.66;1:42:-3.96;1:43:-3.66;1:45:-4.12;1:47:-4.54;1:48:-5.11",
        "smiles": "C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diterpene glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: diterpene glucoside; fuscicoccin J; fusicoccin J",
            "MetaCyc: CPD-12804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.93,
        "deltagerr": 4.69,
        "formula": "C32H52O9",
        "id": "cpd23588",
        "inchikey": "FEQSXXYJWMCXJX-FMYGVZKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 694.0,
        "name": "diterpene glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:14.98;1:34:14.43;1:35:13.82;1:36:13.12;1:37:12.20",
        "pkb": "1:33:-3.01;1:34:-3.29;1:35:-3.65;1:36:-3.68;1:37:-3.95;1:38:-3.74;1:39:-4.24;1:40:-4.76",
        "smiles": "C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy myristic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy myristic acid; 3-hydroxymyristate; 3-hydroxytetradecanoate; beta-hydroxymyristate",
            "MetaCyc: CPD-12808"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 159.49,
        "deltagerr": 0.99,
        "formula": "C14H27O3",
        "id": "cpd23589",
        "inchikey": "ATRNZOYKSNPPBF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "3-hydroxy myristic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.29;1:16:4.67",
        "pkb": "1:15:-2.80",
        "smiles": "CCCCCCCCCCCC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heme-thiolate",
        "abstract_compound": null,
        "aliases": [
            "Name: heme-thiolate",
            "MetaCyc: CPD-12809"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H35FeN6O6R2S",
        "id": "cpd23590",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "heme-thiolate",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.71;1:42:4.26;1:47:13.19;1:48:16.59",
        "pkb": "1:36:2.51;1:37:3.02;1:49:1.81",
        "smiles": "*NC(=O)[C@H](CS[Fe]1n2c3c(C)c(C=C)c2/C=C2\\N=C(/C=c4/c(C)c(CCC(=O)[O-])/c(n41)=C/C1=N/C(=C\\3)C(C)=C1CCC(=O)[O-])C(C=C)=C2C)NC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Talitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol; D-Talitol; D-altritol; D-talitol",
            "MetaCyc: CPD-12811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.41,
        "deltagerr": 0.36,
        "formula": "C6H14O6",
        "id": "cpd23591",
        "inchikey": "FBPFZTCFMRRESA-KAZBKCHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "D-Talitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.57;1:8:14.94;1:9:16.11;1:10:14.19;1:11:12.59;1:12:13.38",
        "pkb": "1:7:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.52;1:11:-3.64;1:12:-3.64",
        "smiles": "OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5,5'-tetramethylbenzidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5,5'-tetramethylbenzidine",
            "MetaCyc: CPD-12812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 264.23,
        "deltagerr": 2.14,
        "formula": "C16H20N2",
        "id": "cpd23592",
        "inchikey": "UAIUNKRWKOVEES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "3,3',5,5'-tetramethylbenzidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:4.43;1:18:3.43",
        "smiles": "Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1,2-dipalmitoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dipalmitoylglycerol",
            "AraCyc: CPD-12815",
            "EcoCyc: CPD-12815",
            "MetaCyc: CPD-12815"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 148.55,
        "deltagerr": 3.19,
        "formula": "C44H79N3O15P2",
        "id": "cpd23593",
        "inchikey": "ITYHVANGBZMQML-BQUKFSKHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 953.0,
        "name": "CDP-1,2-dipalmitoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:19.22;1:50:14.03;1:51:12.56;1:54:3.20;1:56:1.82",
        "pkb": "1:46:4.34;1:48:-7.04;1:50:-3.66;1:51:-3.79;1:61:-4.79",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylserine (dioctadecanoyl, n-C18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (dioctadecanoyl, n-C18:0)",
            "EcoCyc: CPD-12816",
            "MetaCyc: CPD-12816"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -414.39,
        "deltagerr": 3.25,
        "formula": "C42H81NO10P",
        "id": "cpd23594",
        "inchikey": "TZCPCKNHXULUIY-RGULYWFUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 791.0,
        "name": "phosphatidylserine (dioctadecanoyl, n-C18:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dipalmitoyl-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dipalmitoyl-phosphatidylserine; phosphatidylserine (dihexadecanoyl, n-C16:0)",
            "EcoCyc: CPD-12817",
            "MetaCyc: CPD-12817"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -420.87,
        "deltagerr": 2.92,
        "formula": "C38H73NO10P",
        "id": "cpd23595",
        "inchikey": "KLFKZIQAIPDJCW-GPOMZPHUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 735.0,
        "name": "1,2-dipalmitoyl-phosphatidylserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:1.47;1:45:2.18",
        "pkb": "1:39:9.38;1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (dioctadecanoyl, n-C18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctadecanoyl-phosphatidyl-ethanolamine; phosphatidylethanolamine (dioctadecanoyl, n-C18:0)",
            "EcoCyc: CPD-12818",
            "MetaCyc: CPD-12818"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -334.75,
        "deltagerr": 3.32,
        "formula": "C41H82NO8P",
        "id": "cpd23596",
        "inchikey": "LVNGJLRDBYCPGB-LDLOPFEMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 747.0,
        "name": "phosphatidylethanolamine (dioctadecanoyl, n-C18:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dipalmitoyl-phosphatidyl-ethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dipalmitoyl-phosphatidyl-ethanolamine; phosphatidylethanolamine (dihexadecanoyl, n-C16:0)",
            "EcoCyc: CPD-12819",
            "MetaCyc: CPD-12819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -341.23,
        "deltagerr": 2.98,
        "formula": "C37H74NO8P",
        "id": "cpd23597",
        "inchikey": "SLKDGVPOSSLUAI-PGUFJCEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.0,
        "name": "1,2-dipalmitoyl-phosphatidyl-ethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:42:1.87",
        "pkb": "1:38:10.00;1:39:-6.74;1:40:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0)",
            "EcoCyc: CPD-12820",
            "MetaCyc: CPD-12820"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -618.92,
        "deltagerr": 3.33,
        "formula": "C42H81O13P2",
        "id": "cpd23598",
        "inchikey": "UZNYMWWMHBZMLI-IOLBBIBUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.0,
        "name": "phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:13.70;1:46:1.35;1:47:6.53;1:50:2.04",
        "pkb": "1:43:-3.41;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dipalmitoyl-phosphatidylglycerol-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dipalmitoyl-phosphatidylglycerol-phosphate; phosphatidylglycerophosphate (dihexadecanoyl, n-C16:0)",
            "AraCyc: CPD-12821",
            "EcoCyc: CPD-12821",
            "MetaCyc: CPD-12821"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -625.4,
        "deltagerr": 3.0,
        "formula": "C38H73O13P2",
        "id": "cpd23599",
        "inchikey": "ONJBJMDJKLHMEK-MPQUPPDSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.0,
        "name": "1,2-dipalmitoyl-phosphatidylglycerol-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:13.70;1:42:1.35;1:43:6.53;1:46:2.04",
        "pkb": "1:39:-3.41;1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (dioctadecanoyl, n-C18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (dioctadecanoyl, n-C18:0)",
            "EcoCyc: CPD-12822",
            "MetaCyc: CPD-12822"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -406.42,
        "deltagerr": 3.33,
        "formula": "C42H82O10P",
        "id": "cpd23600",
        "inchikey": "FVJZSBGHRPJMMA-IOLBBIBUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 778.0,
        "name": "phosphatidylglycerol (dioctadecanoyl, n-C18:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:15.57;1:44:13.64;1:48:1.89",
        "pkb": "1:43:-2.97;1:44:-3.39;1:45:-6.74;1:46:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cardiolipin (tetrahexadecanoyl, n-C16:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (tetrahexadecanoyl, n-C16:0)",
            "EcoCyc: CPD-12824",
            "MetaCyc: CPD-12824"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -709.62,
        "deltagerr": 5.8,
        "formula": "C73H140O17P2",
        "id": "cpd23601",
        "inchikey": "GRTNLBQYBYZCCM-ULKDXPJMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1352.0,
        "name": "cardiolipin (tetrahexadecanoyl, n-C16:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:74:13.68;1:80:1.59;1:82:2.19",
        "pkb": "1:74:-3.41;1:75:-6.87;1:76:-7.22;1:77:-6.44;1:78:-7.65",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-phytyl-1,4-naphtoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phytyl-1,4-naphthoquinol; 3-phytyl-1,4-naphtoquinol; demethylphylloquinol",
            "AraCyc: CPD-12830",
            "CornCyc: CPD-12830",
            "MetaCyc: CPD-12830",
            "PlantCyc: CPD-12830",
            "PoplarCyc: CPD-12830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 450.42,
        "deltagerr": 2.54,
        "formula": "C30H46O2",
        "id": "cpd23602",
        "inchikey": "AEFNZGGBWOQYID-KQPZCCJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "3-phytyl-1,4-naphtoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:11.02;1:32:9.16",
        "pkb": "1:31:-6.01;1:32:-6.05",
        "smiles": "C/C(=C\\Cc1cc(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-beta-D-Glucopyranosyl anthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-beta-D-Glucopyranosyl anthranilate; 2-aminobenzoic acid-beta-glucoside; D-Glucose 1-anthranilate; anthranilate-beta-glucoside; anthranilic acid, beta-D-glucosyl ester; anthranilic acid-beta-glucoside; anthraniloyl-O-glucopyranose; anthraniloyl-O-glucose",
            "AraCyc: CPD-12835",
            "MetaCyc: CPD-12835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.31,
        "deltagerr": 0.88,
        "formula": "C13H17NO7",
        "id": "cpd23603",
        "inchikey": "GTQKOJVFDJDUGN-HMUNZLOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "1-O-beta-D-Glucopyranosyl anthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:19.34;1:15:15.03;1:16:13.19;1:17:14.42;1:18:12.20",
        "pkb": "1:14:2.00;1:15:-2.98;1:16:-3.65;1:17:-3.68;1:18:-3.96;1:19:-8.43;1:20:-4.47",
        "smiles": "Nc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptyl-4(1H)-quinolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Heptyl-4(1H)-quinolone; 2-Heptyl-4-hydroxyquinoline; 2-Heptyl-4-quinolone; 2-heptyl-4(1H)-quinolone; HHQ",
            "KEGG: C20643",
            "MaizeCyc: CPD-12836",
            "MetaCyc: CPD-12836",
            "PoplarCyc: CPD-12836",
            "SoyCyc: CPD-12836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 222.13,
        "deltagerr": 1.29,
        "formula": "C16H21NO",
        "id": "cpd23604",
        "inchikey": "UYRHHBXYXSYGHA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "2-heptyl-4(1H)-quinolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.39",
        "pkb": "1:10:1.54;1:18:-7.34",
        "smiles": "CCCCCCCc1cc(=O)c2ccccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptyl-4-hydroxyquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptyl-4-hydroxyquinoline; 2-heptyl-4-quinolinol; 2-n-heptyl-4-quinolinol; 4-hydroxy-2-heptylquinoline",
            "MetaCyc: CPD-12837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 242.35,
        "deltagerr": 1.77,
        "formula": "C16H23NO",
        "id": "cpd23605",
        "inchikey": "POWHEIUYDWIFET-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "2-heptyl-4-hydroxyquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:19.92;1:18:13.99",
        "pkb": "1:17:0.09;1:18:-3.24",
        "smiles": "CCCCCCCC1=CC(O)c2ccccc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptyl-3,4-dihydroxyquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptyl-3,4-dihydroxyquinoline; 2-heptyl-3,4-quinolinediol",
            "MetaCyc: CPD-12839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 201.53,
        "deltagerr": 1.57,
        "formula": "C16H23NO2",
        "id": "cpd23606",
        "inchikey": "SLKICHKRVPGLCY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "2-heptyl-3,4-dihydroxyquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.86;1:18:14.09;1:19:8.35",
        "pkb": "1:17:-2.29;1:18:-3.63;1:19:-5.71",
        "smiles": "CCCCCCCC1=C(O)C(O)c2ccccc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dihydroxyquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxyquinoline; 2,4-quinolinediol",
            "MetaCyc: CPD-12841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.4,
        "deltagerr": 1.48,
        "formula": "C9H9NO2",
        "id": "cpd23607",
        "inchikey": "RJINPVKBEQSXIS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "2,4-dihydroxyquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.11;1:11:9.82;1:12:13.71",
        "pkb": "1:10:-0.25;1:11:-5.06;1:12:-3.54",
        "smiles": "OC1=CC(O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-debenzoyl-(3'-RS)-2'-deoxytaxol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-debenzoyl-(3'-RS)-2'-deoxytaxol",
            "MetaCyc: CPD-12845",
            "PlantCyc: CPD-12845"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -363.76,
        "deltagerr": 12.58,
        "formula": "C40H48NO12",
        "id": "cpd23608",
        "inchikey": "YNAFMBLTFSPCAE-RVJKEIMSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 733.0,
        "name": "N-debenzoyl-(3'-RS)-2'-deoxytaxol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:12.72;1:44:14.53;1:48:13.44",
        "pkb": "1:41:8.61;1:42:-6.99;1:43:-7.47;1:44:-3.05;1:47:-6.51;1:48:-3.55;1:49:-4.19",
        "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H]([NH3+])c3ccccc3)C(C)=C1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced pyocyanine",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced pyocyanine",
            "MetaCyc: CPD-12848"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 165.08,
        "deltagerr": 2.05,
        "formula": "C13H12N2O",
        "id": "cpd23609",
        "inchikey": "ZWVBCRHOFNVAHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "reduced pyocyanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:17.30;1:16:9.97",
        "pkb": "1:14:0.62;1:15:-4.73;1:16:-6.08",
        "smiles": "CN1c2ccccc2Nc2c(O)cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "31-norcycloartenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 31-norcycloartenol; 4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol",
            "AraCyc: CPD-12850",
            "MetaCyc: CPD-12850",
            "PlantCyc: CPD-12850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H48O",
        "id": "cpd23610",
        "inchikey": "XZEUYTKSAYNYPK-YETBRXCGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "31-norcycloartenol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:18.89",
        "pkb": "1:30:-1.10",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CCC45CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "29-norlanosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 29-norlanosterol; 4alpha,14alpha-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol; 4alpha,14alpha-dimethylzymosterol; 5alpha-cholesta-8,24-dien-3beta-ol",
            "AraCyc: CPD-12852",
            "CornCyc: CPD-12852",
            "MetaCyc: CPD-12852",
            "PlantCyc: CPD-12852",
            "PoplarCyc: CPD-12852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.06,
        "deltagerr": 9.57,
        "formula": "C29H48O",
        "id": "cpd23611",
        "inchikey": "KLZWTHGLLDRKHD-PMIIOQGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "29-norlanosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:18.96",
        "pkb": "1:30:-1.07",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol; cholesta-8,14,24-trien-3-ol, 4-methyl-, (3beta,4alpha,5alpha)-",
            "AraCyc: CPD-12853",
            "CornCyc: CPD-12853",
            "MetaCyc: CPD-12853",
            "PlantCyc: CPD-12853",
            "PoplarCyc: CPD-12853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.76,
        "deltagerr": 6.99,
        "formula": "C28H44O",
        "id": "cpd23612",
        "inchikey": "QJVMEAZHJKXWJD-HESBYNJASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:18.96",
        "pkb": "1:29:-1.07",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIP",
        "abstract_compound": null,
        "aliases": [
            "Name: DIP; L,L-di-myo-inositol 1,3'-phosphate; bis(1L-myo-inositol) 1,3'-phosphate; di-myo-inositol phosphate",
            "MetaCyc: CPD-12857"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -590.92,
        "deltagerr": 2.92,
        "formula": "C12H22O14P",
        "id": "cpd23613",
        "inchikey": "FIIUDBCIQWHEHT-VOEMVRBLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "DIP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:14.29;1:16:14.77;1:17:12.65;1:19:13.01;1:20:13.39;1:21:13.88;1:22:12.21;1:23:1.78",
        "pkb": "1:15:-3.65;1:16:-3.65;1:17:-3.65;1:19:-3.67;1:20:-3.67;1:21:-3.67;1:22:-3.67",
        "smiles": "O=P([O-])(O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-dehydrolophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-dehydrolophenol; 4alpha-methyl-5alpha-cholesta-7,24-dien-3beta-ol; 5alpha-cholesta-7,24-dien-3beta-ol, 4alpha-methyl-; cholesta-7,24-dien-3-ol, 4-methyl-, (3beta,4alpha,5alpha)",
            "AraCyc: CPD-12860",
            "CornCyc: CPD-12860",
            "MaizeCyc: CPD-12860",
            "MetaCyc: CPD-12860",
            "PlantCyc: CPD-12860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.38,
        "deltagerr": 6.87,
        "formula": "C28H46O",
        "id": "cpd23614",
        "inchikey": "MUPKQZRBZSOULX-SPONXPENSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "24-dehydrolophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.96",
        "pkb": "1:29:-1.07",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol; 9,19-cyclolanostane-3,28-diol, 24-methylene-, (3beta,4alpha)-",
            "AraCyc: CPD-12865",
            "CornCyc: CPD-12865",
            "MaizeCyc: CPD-12865",
            "MetaCyc: CPD-12865",
            "PlantCyc: CPD-12865"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H52O2",
        "id": "cpd23615",
        "inchikey": "FQXKPPBUTHZNET-HLABPMACSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:32:15.27;1:33:14.49",
        "pkb": "1:32:-2.79;1:33:-2.96",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC[C@H](O)[C@@]4(C)CO)CC35CC[C@]12C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol; 9,19-cycloanostan-28-one-3-hydroxy-24-methylene-, (3beta, 4alpha)-",
            "AraCyc: CPD-12866",
            "CornCyc: CPD-12866",
            "MaizeCyc: CPD-12866",
            "MetaCyc: CPD-12866",
            "PlantCyc: CPD-12866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H50O2",
        "id": "cpd23616",
        "inchikey": "FAQRUJCAUFLERP-HLABPMACSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:33:14.54",
        "pkb": "1:32:-7.16;1:33:-3.00",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC[C@H](O)[C@@]4(C)C=O)CC35CC[C@]12C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,4alpha)-3-hydroxy-24-methylene-9,19-cyclolanostan-28-oic acid; 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol; 9,19-cyclolanostan-28-oic acid, 3-hydroxy-24-methylene-, (3beta,4alpha)-",
            "AraCyc: CPD-12867",
            "CornCyc: CPD-12867",
            "MaizeCyc: CPD-12867",
            "MetaCyc: CPD-12867",
            "PlantCyc: CPD-12867"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H49O3",
        "id": "cpd23617",
        "inchikey": "RLRGKMMFFVWPHT-HHJZNCEMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:32:14.72;1:34:4.56",
        "pkb": "1:32:-3.04",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC[C@H](O)[C@@]4(C)C(=O)[O-])CC35CC[C@]12C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3H,19H-cyclopropa[9,10]cyclopenta[a]phenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3H,19H-cyclopropa[9,10]cyclopenta[a]phenanthrene; 4alpha,14alpha-dimethyl-9beta,19-cyclo-ergost-24(241)-en-3-one; 9,19-cyclo-5alpha,9beta-ergost-24(28)-en-3-one; cycloeucalenone",
            "AraCyc: CPD-12868",
            "CornCyc: CPD-12868",
            "MaizeCyc: CPD-12868",
            "MetaCyc: CPD-12868",
            "PlantCyc: CPD-12868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H48O",
        "id": "cpd23618",
        "inchikey": "NFRXSIOHGADFRG-VALRCWIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "3H,19H-cyclopropa[9,10]cyclopenta[a]phenanthrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:31:-7.41",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CCC45CC35CC[C@]12C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methyl-phenazine-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methyl-phenazine-1-carboxylate; 5-methyl-phenazine-1-carboxylic acid; 5-methylphenazine-1-carboxylate; 5-methylphenazine-1-carboxylic acid",
            "MetaCyc: CPD-12869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.06,
        "deltagerr": 2.25,
        "formula": "C14H10N2O2",
        "id": "cpd23619",
        "inchikey": "WBQUROCKWAJPFB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "5-methyl-phenazine-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:3.62",
        "pkb": "1:15:-1.30",
        "smiles": "C[n+]1c2ccccc2nc2c(C(=O)[O-])cccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-diazaanthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-diazaanthracene; azophenylene; dibenzo-p-diazine; dibenzoparadiazine; dibenzopyrazine; phenazine",
            "MetaCyc: CPD-12873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.11,
        "deltagerr": 1.94,
        "formula": "C12H8N2",
        "id": "cpd23620",
        "inchikey": "PCNDJXKNXGMECE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "9,10-diazaanthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:2.70;1:14:-3.03",
        "smiles": "c1ccc2nc3ccccc3nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-dihydro-phenazine-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-dihydro-phenazine-1-carboxylate; 5,10-dihydrophenazine-1-carboxylate",
            "MetaCyc: CPD-12874"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 91.99,
        "deltagerr": 1.98,
        "formula": "C13H9N2O2",
        "id": "cpd23621",
        "inchikey": "RWCXEOMFBZOODX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "5,10-dihydro-phenazine-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:17.66;1:15:15.50;1:16:4.52",
        "pkb": "1:14:-0.30;1:15:-4.92",
        "smiles": "O=C([O-])c1cccc2c1Nc1ccccc1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-gamma-cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-gamma-cadinene",
            "MetaCyc: CPD-12881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.7,
        "deltagerr": 3.04,
        "formula": "C15H24",
        "id": "cpd23622",
        "inchikey": "WRHGORWNJGOVQY-RBSFLKMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-gamma-cadinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-gamma-gurjunene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-gamma-gurjunene",
            "MetaCyc: CPD-12892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.3,
        "deltagerr": 2.0,
        "formula": "C15H24",
        "id": "cpd23623",
        "inchikey": "DUYRYUZIBGFLDD-ZXCYLUJYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-gamma-gurjunene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1C=C2C(C)CC[C@@H]2[C@H](C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-(-)-3,7-dimethyl-6-octenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-(-)-3,7-dimethyl-6-octenoic acid; (S)-(-)-citronellate; (S)-(-)-citronellic acid",
            "MetaCyc: CPD-12894"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.27,
        "deltagerr": 0.8,
        "formula": "C10H17O2",
        "id": "cpd23624",
        "inchikey": "GJWSUKYXUMVMGX-VIFPVBQESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "(S)-(-)-3,7-dimethyl-6-octenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.19",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@H](C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-(+)-citronellate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-(+)-citronellate; (R)-(+)-citronellic acid",
            "MetaCyc: CPD-12895"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.27,
        "deltagerr": 0.8,
        "formula": "C10H17O2",
        "id": "cpd23625",
        "inchikey": "GJWSUKYXUMVMGX-SECBINFHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "(R)-(+)-citronellate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.19",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5E,9E)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (5E,9E)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one; (E,E)-farnesylacetone; 5,9,13-pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-; farnesyl acetone; trans, trans-farnesylacetone",
            "MetaCyc: CPD-12898",
            "PlantCyc: CPD-12898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 338.18,
        "deltagerr": 1.91,
        "formula": "C18H30O",
        "id": "cpd23626",
        "inchikey": "LTUMRKDLVGQMJU-IUBLYSDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "(5E,9E)-6,10,14-trimethyl-5,9,13-pentadecatrien-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.60",
        "pkb": "1:19:-7.28",
        "smiles": "CC(=O)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5E)-6,10-dimethyl-5,9-undecen-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (5E)-6,10-dimethyl-5,9-undecen-2-one; (E)-geranylacetone; 5,9-undecadien-2-one, 6,10-dimethyl-, (5E)-; 6,10-dimethyl-(E)-5,9-undecadien-2-one; trans-6,10-dimethyl-5,9-undecadien-2-one; trans-geranylacetone",
            "MetaCyc: CPD-12901",
            "PlantCyc: CPD-12901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 233.84,
        "deltagerr": 1.34,
        "formula": "C13H22O",
        "id": "cpd23627",
        "inchikey": "HNZUNIKWNYHEJJ-FMIVXFBMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "(5E)-6,10-dimethyl-5,9-undecen-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.60",
        "pkb": "1:14:-7.28",
        "smiles": "CC(=O)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "KDO-lipid A",
        "abstract_compound": null,
        "aliases": [
            "Name: KDO-lipid A; Kdo-lipid A; rough Re LPS",
            "MetaCyc: CPD-12903"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 631.84,
        "deltagerr": 6.78,
        "formula": "C102H185N2O32P2",
        "id": "cpd23628",
        "inchikey": "AZXYYZACAOTCLK-KZEXERDDSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2016.0,
        "name": "KDO-lipid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:103:12.44;1:104:11.91;1:117:13.18;1:118:2.86;1:120:0.60;1:122:5.68;1:124:1.30;1:125:6.38",
        "pkb": "1:117:-3.65",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol",
            "AraCyc: CPD-12907",
            "CornCyc: CPD-12907",
            "MaizeCyc: CPD-12907",
            "MetaCyc: CPD-12907",
            "PlantCyc: CPD-12907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.7,
        "deltagerr": 6.87,
        "formula": "C29H48O2",
        "id": "cpd23629",
        "inchikey": "QFGCPIMZVWPNNF-KMPIVKRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.59;1:31:14.75",
        "pkb": "1:30:-2.63;1:31:-2.86",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-formyl-ergosta-7,24(241)-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-formyl-ergosta-7,24(241)-dien-3beta-ol",
            "AraCyc: CPD-12908",
            "CornCyc: CPD-12908",
            "MaizeCyc: CPD-12908",
            "MetaCyc: CPD-12908",
            "PlantCyc: CPD-12908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.78,
        "deltagerr": 6.87,
        "formula": "C29H46O2",
        "id": "cpd23630",
        "inchikey": "RFKHEEQSEZBUAP-KMPIVKRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "4alpha-formyl-ergosta-7,24(241)-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:17.75;1:31:14.77",
        "pkb": "1:30:-7.09;1:31:-2.90",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol",
            "AraCyc: CPD-12909",
            "CornCyc: CPD-12909",
            "MaizeCyc: CPD-12909",
            "MetaCyc: CPD-12909",
            "PlantCyc: CPD-12909"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.92,
        "deltagerr": 6.87,
        "formula": "C29H45O3",
        "id": "cpd23631",
        "inchikey": "URESBFJPXATWDO-QFCGGAEGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:14.96;1:32:4.60",
        "pkb": "1:30:-2.94",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "episterone",
        "abstract_compound": null,
        "aliases": [
            "Name: episterone; ergosta-7,24(28)-dien-3-one, (5alpha)-",
            "AraCyc: CPD-12910",
            "CornCyc: CPD-12910",
            "MaizeCyc: CPD-12910",
            "MetaCyc: CPD-12910",
            "PlantCyc: CPD-12910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.08,
        "deltagerr": 6.91,
        "formula": "C28H44O",
        "id": "cpd23632",
        "inchikey": "XFPWUGLDJACLNZ-GZTYTQPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "episterone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:29:-7.35",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxymethyl-stigmasta-7,24(241)-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-hydroxymethyl-stigmasta-7,24(241)-dien-3beta-ol",
            "AraCyc: CPD-12911",
            "CornCyc: CPD-12911",
            "MaizeCyc: CPD-12911",
            "MetaCyc: CPD-12911",
            "PlantCyc: CPD-12911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.58,
        "deltagerr": 6.88,
        "formula": "C30H50O2",
        "id": "cpd23633",
        "inchikey": "NUAGPLGAOGOSCQ-BBJFWFDQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "4alpha-hydroxymethyl-stigmasta-7,24(241)-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.59;1:32:14.75",
        "pkb": "1:31:-2.63;1:32:-2.86",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol",
            "AraCyc: CPD-12912",
            "CornCyc: CPD-12912",
            "MaizeCyc: CPD-12912",
            "MetaCyc: CPD-12912",
            "PlantCyc: CPD-12912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.06,
        "deltagerr": 6.88,
        "formula": "C30H48O2",
        "id": "cpd23634",
        "inchikey": "YTPAERFJSRKUSQ-BBJFWFDQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:23:17.75;1:32:14.77",
        "pkb": "1:31:-7.09;1:32:-2.90",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-carboxy-stigmasta-7,24(241)-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-carboxy-stigmasta-7,24(241)-dien-3beta-ol",
            "AraCyc: CPD-12914",
            "CornCyc: CPD-12914",
            "MaizeCyc: CPD-12914",
            "MetaCyc: CPD-12914",
            "PlantCyc: CPD-12914"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.64,
        "deltagerr": 6.88,
        "formula": "C30H47O3",
        "id": "cpd23635",
        "inchikey": "PLFNGFVQAIAQFS-HHZIVNGQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "4alpha-carboxy-stigmasta-7,24(241)-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.96;1:33:4.60",
        "pkb": "1:31:-2.94",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-stigmasta-7,Z-24(28)-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-stigmasta-7,Z-24(28)-dien-3-one; avenastenone; stigmasta-7,24(28)-dien-3-one, (5alpha,24Z)-",
            "AraCyc: CPD-12915",
            "CornCyc: CPD-12915",
            "MaizeCyc: CPD-12915",
            "MetaCyc: CPD-12915",
            "PlantCyc: CPD-12915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.36,
        "deltagerr": 6.92,
        "formula": "C29H46O",
        "id": "cpd23636",
        "inchikey": "XHRPJMCAEXVFFM-KADTVRCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "5alpha-stigmasta-7,Z-24(28)-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:30:-7.35",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "30-hydroxycycloartenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,4alpha)-9,19-cyclolanost-24-ene-3,28-diol; 30-hydroxycycloartenol; 4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol; 9,19-cyclolanost-24-ene-3,28-diol, (3beta,4alpha)-",
            "AraCyc: CPD-12916",
            "MetaCyc: CPD-12916",
            "PlantCyc: CPD-12916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O2",
        "id": "cpd23637",
        "inchikey": "UTTLWQMTEWKFNX-XWLPYIGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "30-hydroxycycloartenol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.27;1:32:14.49",
        "pkb": "1:31:-2.79;1:32:-2.96",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC[C@H](O)[C@@]4(C)CO)CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxymethyl-5alpha-cholesta-7,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-hydroxymethyl-5alpha-cholesta-7,24-dien-3beta-ol",
            "AraCyc: CPD-12917",
            "MetaCyc: CPD-12917",
            "PlantCyc: CPD-12917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.85,
        "deltagerr": 6.87,
        "formula": "C28H46O2",
        "id": "cpd23638",
        "inchikey": "FTXKHJXUVPWVQB-LVSAPHKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "4alpha-hydroxymethyl-5alpha-cholesta-7,24-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:15.59;1:30:14.75",
        "pkb": "1:29:-2.63;1:30:-2.86",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,4alpha)-3-hydroxy-9,19-cyclolanost-24-en-28-al; 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol; 9,19-cyclolanost-24-en-28-al, 3-hydroxy-, (3beta,4alpha)-",
            "AraCyc: CPD-12918",
            "MetaCyc: CPD-12918",
            "PlantCyc: CPD-12918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H48O2",
        "id": "cpd23639",
        "inchikey": "HPCOTHKWIJPKNI-XWLPYIGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:32:14.54",
        "pkb": "1:31:-7.16;1:32:-3.00",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC[C@H](O)[C@@]4(C)C=O)CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-carboxy,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,4alpha)-3-hydroxy-9,19-cyclolanost-24-en-28-oic acid; 4alpha-carboxy,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol; 9,19-cyclolanost-24-en-28-oic acid, 3-hydroxy-, (3beta,4alpha)-",
            "AraCyc: CPD-12919",
            "MetaCyc: CPD-12919",
            "PlantCyc: CPD-12919"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H47O3",
        "id": "cpd23640",
        "inchikey": "GHMALMMXVUBOFV-HILGRQLYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "4alpha-carboxy,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.72;1:33:4.56",
        "pkb": "1:31:-3.04",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC[C@H](O)[C@@]4(C)C(=O)[O-])CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3-one",
            "AraCyc: CPD-12920",
            "MetaCyc: CPD-12920",
            "PlantCyc: CPD-12920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H46O",
        "id": "cpd23641",
        "inchikey": "DNRVHCHSZDHKIM-UKSYTCCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:30:-7.41",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CCC45CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NaNO3",
        "abstract_compound": null,
        "aliases": [
            "Name: NaNO3; Sodium nitrate; sodium nitrate",
            "MetaCyc: CPD-12921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23642",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.995,
        "name": "NaNO3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-Anhydro-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-Anhydro-beta-D-glucose; 1,6-Anhydro-beta-glucopyranose; 1,6-anhydro-beta-D-glucopyranose; Leucoglucosan; levoglucosan",
            "MetaCyc: CPD-12923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5",
        "id": "cpd23643",
        "inchikey": "TWNIBLMWSKIRAT-VFUOTHLCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "1,6-Anhydro-beta-D-glucose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.22;1:8:14.74;1:9:12.21",
        "pkb": "1:7:-3.65;1:8:-3.68;1:9:-3.95;1:10:-4.07;1:11:-4.98",
        "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OC[C@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "conduritol-beta-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: conduritol-beta-epoxide",
            "MetaCyc: CPD-12924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.64,
        "deltagerr": 2.58,
        "formula": "C6H10O5",
        "id": "cpd23644",
        "inchikey": "ZHMWOVGZCINIHW-SPHYCDKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "conduritol-beta-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.18;1:8:15.17;1:9:12.46;1:10:14.11",
        "pkb": "1:7:-3.65;1:8:-3.65;1:9:-3.65;1:10:-3.65;1:11:-4.24",
        "smiles": "O[C@H]1[C@H](O)[C@@H](O)C2OC2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trihydroxypyrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: trihydroxypyrazine",
            "MetaCyc: CPD-12925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.55,
        "deltagerr": 1.68,
        "formula": "C4H4N2O3",
        "id": "cpd23645",
        "inchikey": "DZMNWPSOYTUVJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "trihydroxypyrazine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.22;1:8:15.52;1:9:10.68",
        "pkb": "1:5:-0.88;1:6:-6.93;1:7:-6.54;1:8:-7.17;1:9:-6.99",
        "smiles": "Oc1cnc(O)c(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-formyl-5alpha-cholesta-7,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-formyl-5alpha-cholesta-7,24-dien-3beta-ol",
            "AraCyc: CPD-12927",
            "MetaCyc: CPD-12927",
            "PlantCyc: CPD-12927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.63,
        "deltagerr": 6.86,
        "formula": "C28H44O2",
        "id": "cpd23646",
        "inchikey": "KOEJZCDRYVVSCX-LVSAPHKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "4alpha-formyl-5alpha-cholesta-7,24-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:17.75;1:30:14.77",
        "pkb": "1:29:-7.09;1:30:-2.90",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-carboxy-5alpha-cholesta-7,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-carboxy-5alpha-cholesta-7,24-dien-3beta-ol",
            "AraCyc: CPD-12928",
            "MetaCyc: CPD-12928",
            "PlantCyc: CPD-12928"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -44.07,
        "deltagerr": 6.86,
        "formula": "C28H43O3",
        "id": "cpd23647",
        "inchikey": "BWHPOOZLIGPHHL-QPCSTCLVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "4alpha-carboxy-5alpha-cholesta-7,24-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:14.96;1:31:4.60",
        "pkb": "1:29:-2.94",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-cholesta-7,24-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-cholesta-7,24-dien-3-one",
            "AraCyc: CPD-12929",
            "MetaCyc: CPD-12929",
            "PlantCyc: CPD-12929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.93,
        "deltagerr": 6.9,
        "formula": "C27H42O",
        "id": "cpd23648",
        "inchikey": "LHHHZZHKUVLCJI-IINKENNYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "5alpha-cholesta-7,24-dien-3-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:28:-7.35",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apo-4'-lycopenal",
        "abstract_compound": null,
        "aliases": [
            "Name: apo-4'-lycopenal",
            "MetaCyc: CPD-12936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 688.49,
        "deltagerr": 4.89,
        "formula": "C35H46O",
        "id": "cpd23649",
        "inchikey": "QPKNTQUMMSIKLQ-YMWARTTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "apo-4'-lycopenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:36:-4.17",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apo-4'-lycopenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: apo-4'-lycopenoate; apo-4'-lycopenoic acid",
            "MaizeCyc: CPD-12937",
            "MetaCyc: CPD-12937",
            "SoyCyc: CPD-12937"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 627.02,
        "deltagerr": 4.78,
        "formula": "C35H45O2",
        "id": "cpd23650",
        "inchikey": "AWXQRWPOQLJGPZ-MTXADBHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "apo-4'-lycopenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:4.71",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gaudimycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: gaudimycin A",
            "MetaCyc: CPD-12940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.6,
        "deltagerr": 6.69,
        "formula": "C19H16O6",
        "id": "cpd23651",
        "inchikey": "KLNNAJPQYUHCLI-OALUTQOASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "gaudimycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:17.38;1:20:8.24;1:24:14.06;1:25:11.23",
        "pkb": "1:20:-5.64;1:21:-5.71;1:22:-7.65;1:23:-9.61;1:24:-3.54;1:25:-4.45",
        "smiles": "CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gaudimycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: gaudimycin B",
            "MetaCyc: CPD-12941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -175.44,
        "deltagerr": 6.68,
        "formula": "C19H16O7",
        "id": "cpd23652",
        "inchikey": "XKRMMVFULPCHPV-ZBJVWZGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "gaudimycin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:17.39;1:20:8.21;1:21:14.54;1:25:13.79;1:26:11.21",
        "pkb": "1:20:-5.64;1:21:-3.13;1:22:-5.71;1:23:-7.72;1:24:-9.66;1:25:-3.58;1:26:-4.45",
        "smiles": "CC1=CC(=O)[C@]2(O)C3=C(C(=O)c4c(O)cccc4C3=O)[C@H](O)C[C@]2(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oviedomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: oviedomycin",
            "MetaCyc: CPD-12942"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -192.05,
        "deltagerr": 8.35,
        "formula": "C19H8O7",
        "id": "cpd23653",
        "inchikey": "LRVJUCBWMNTDLP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "oviedomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.83;1:21:3.05;1:23:8.11",
        "pkb": "1:20:-9.05;1:21:-9.67;1:22:-2.24;1:23:-4.41;1:24:-0.64;1:25:-1.15;1:26:-1.64",
        "smiles": "Cc1c(O)c(=O)c2c(cc([O-])c3c(=O)c4c([O-])cccc4c(=O)c32)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gilvocarcin V",
        "abstract_compound": null,
        "aliases": [
            "Name: gilvocarcin V",
            "MetaCyc: CPD-12943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -207.02,
        "deltagerr": 4.04,
        "formula": "C27H26O9",
        "id": "cpd23654",
        "inchikey": "MSXWAMODDZJPTG-QGZLGSDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "gilvocarcin V",
        "notes": [
            "GC"
        ],
        "pka": "1:28:8.52;1:29:13.54;1:30:14.86;1:31:12.61",
        "pkb": "1:28:-6.15;1:29:-3.61;1:30:-3.65;1:31:-3.67;1:32:-7.10;1:33:-5.21;1:34:-4.68;1:35:-4.06",
        "smiles": "C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "simocylinone D8",
        "abstract_compound": null,
        "aliases": [
            "Name: simocylinone D8",
            "MetaCyc: CPD-12944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H17O8R",
        "id": "cpd23655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "simocylinone D8",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.35;1:20:9.68;1:22:13.66;1:24:12.89;1:25:14.32;1:26:10.79",
        "pkb": "1:20:-5.18;1:21:-5.71;1:22:-3.37;1:24:-3.79;1:25:-3.58;1:26:-4.66;1:27:-4.35",
        "smiles": "*c1ccc2c(c1O)C(O)C13OC1(C2=O)C1(O)C(=O)C=C(C)CC1(O)CC3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methyltetraphene-1,5,6,11,12-pentol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methyltetraphene-1,5,6,11,12-pentol; CR1",
            "MetaCyc: CPD-12951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.15,
        "deltagerr": 5.28,
        "formula": "C19H14O5",
        "id": "cpd23656",
        "inchikey": "QJAAWKOYOVZDJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "8-methyltetraphene-1,5,6,11,12-pentol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:11.04;1:21:10.08;1:22:8.97;1:23:9.49;1:24:8.11",
        "pkb": "1:20:-5.66;1:21:-5.61;1:22:-5.69;1:23:-6.16;1:24:-6.24",
        "smiles": "Cc1cc(O)c2c(c1)cc(O)c1c(O)c3c(O)cccc3c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,9,11,13,15,17,19-nonaoxoicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,9,11,13,15,17,19-nonaoxoicosanoate",
            "MetaCyc: CPD-12955"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.44,
        "deltagerr": 2.1,
        "formula": "C20H21O11",
        "id": "cpd23657",
        "inchikey": "IIQCJOQENFQELS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "3,5,7,9,11,13,15,17,19-nonaoxoicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:8.30;1:4:8.78;1:5:14.86;1:6:9.82;1:7:12.30;1:8:15.66;1:9:9.22;1:31:3.60",
        "pkb": "",
        "smiles": "CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,12betaS)-3,7,8-trihydroxy-3-methyl-4,12beta-dihydro-2H-tetraphene-1,6-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,12betaS)-3,7,8-trihydroxy-3-methyl-4,12beta-dihydro-2H-tetraphene-1,6-dione",
            "MetaCyc: CPD-12956"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H15O5",
        "id": "cpd23658",
        "inchikey": "FRMYNQJNVDBAAR-LJQANCHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "(3R,12betaS)-3,7,8-trihydroxy-3-methyl-4,12beta-dihydro-2H-tetraphene-1,6-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.89;1:15:0.41;1:20:10.16;1:23:9.02;1:24:14.92",
        "pkb": "1:20:-6.06;1:21:-7.25;1:22:-7.89;1:23:-5.79;1:24:-2.89",
        "smiles": "C[C@]1(O)CC(=O)[c-]2c(cc(=O)c3c(O)c4c(O)cccc4cc32)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate",
            "MetaCyc: CPD-12957"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.83,
        "deltagerr": 2.98,
        "formula": "C19H11O7",
        "id": "cpd23659",
        "inchikey": "HOPILBBXJLVQDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.42;1:22:7.77;1:25:3.76",
        "pkb": "1:20:-7.06;1:21:-5.65;1:22:-6.54;1:23:-7.84;1:24:-9.49",
        "smiles": "Cc1cc(O)c(C2=C(C(=O)[O-])C(=O)c3c(O)cccc3C2=O)c(C=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,6-trideoxy-L-threo-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,6-trideoxy-L-threo-hexose; L-rhodinose",
            "MetaCyc: CPD-12959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.37,
        "deltagerr": 1.25,
        "formula": "C6H12O3",
        "id": "cpd23660",
        "inchikey": "ZCYMCBOUZXAAJG-ZLUOBGJFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "2,3,6-trideoxy-L-threo-hexose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.22;1:8:12.45",
        "pkb": "1:7:-3.15;1:8:-3.91;1:9:-4.35",
        "smiles": "C[C@@H]1O[C@H](O)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "megalomicin C",
        "abstract_compound": null,
        "aliases": [
            "Name: megalomicin C; megalomycin C",
            "MetaCyc: CPD-12967"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H84N2O16",
        "id": "cpd23661",
        "inchikey": "NUUJSKZDERPQHB-WOEOKSAPSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "megalomicin C",
        "notes": [
            "GC",
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        ],
        "pka": "1:51:14.53;1:52:12.43;1:53:13.76;1:54:12.88;1:56:13.27",
        "pkb": "1:47:8.70;1:48:9.30;1:51:-3.41;1:52:-3.75;1:53:-3.43;1:54:-3.66;1:56:-3.64",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)[C@](C)(O[C@H]2C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dihydroxyethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydroxyethylphosphonate; DHEP",
            "MetaCyc: CPD-12968"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -219.97,
        "deltagerr": 1.69,
        "formula": "C2H6O5P",
        "id": "cpd23662",
        "inchikey": "JDBGBZHVBYODFB-UHFFFAOYSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "1,2-dihydroxyethylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.77;1:4:13.59;1:6:7.83;1:7:1.26",
        "pkb": "1:3:-3.02;1:4:-4.24",
        "smiles": "O=P([O-])(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxy-2-phosphorylethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2-phosphorylethylphosphonate; HP-EP",
            "MetaCyc: CPD-12969"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -432.73,
        "deltagerr": 1.74,
        "formula": "C2H5O8P2",
        "id": "cpd23663",
        "inchikey": "UCAULRBMUYBLIK-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "1-hydroxy-2-phosphorylethylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:13.62;1:5:7.84;1:6:1.55;1:7:0.94;1:9:6.24",
        "pkb": "1:3:-4.26",
        "smiles": "O=P([O-])([O-])OCC(O)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-keto-2-phosphorylethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-keto-2-phosphorylethylphosphonate; 1-oxo-2-phosphorylethylphosphonate; OP-EP",
            "MetaCyc: CPD-12970"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -485.78,
        "deltagerr": 0.51,
        "formula": "C2H2O8P2",
        "id": "cpd23664",
        "inchikey": "NXRMEXANZIDLKA-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "1-keto-2-phosphorylethylphosphonate",
        "notes": [
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        ],
        "pka": "1:1:18.56;1:4:0.27;1:5:5.68;1:7:1.33;1:9:6.59",
        "pkb": "1:3:-9.78",
        "smiles": "O=C(COP(=O)([O-])[O-])P(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-amino-2-phosphorylethylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-amino-2-phosphorylethylphosphonate; AP-EP",
            "MetaCyc: CPD-12971"
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        "charge": -3,
        "comprised_of": null,
        "deltag": -458.55,
        "deltagerr": 0.54,
        "formula": "C2H6NO7P2",
        "id": "cpd23665",
        "inchikey": "AJBXZWTWPNKINS-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "1-amino-2-phosphorylethylphosphonate",
        "notes": [
            "GC",
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        "pka": "1:4:-0.29;1:5:7.00;1:7:1.26;1:9:6.18",
        "pkb": "1:3:10.12",
        "smiles": "[NH3+]C(COP(=O)([O-])[O-])P(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[1-(2-amino-4-methylpentanamido)ethenyl]phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: [1-(2-amino-4-methylpentanamido)ethenyl]phosphonate",
            "MetaCyc: CPD-12972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.04,
        "deltagerr": 1.92,
        "formula": "C8H17N2O4P",
        "id": "cpd23666",
        "inchikey": "SYMOEISBFNBXFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "[1-(2-amino-4-methylpentanamido)ethenyl]phosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.78;1:12:8.10;1:13:3.41",
        "pkb": "1:9:8.70;1:11:-9.61",
        "smiles": "C=C(NC(=O)C([NH3+])CC(C)C)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desmethyl dehydrophos",
        "abstract_compound": null,
        "aliases": [
            "Name: demethyldehydrophos; desmethyl dehydrophos",
            "MetaCyc: CPD-12973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.03,
        "deltagerr": 2.09,
        "formula": "C10H20N3O5P",
        "id": "cpd23667",
        "inchikey": "JNCOZOLNZNSFRQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "desmethyl dehydrophos",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.95;1:13:12.77;1:16:8.49;1:17:3.41",
        "pkb": "1:11:7.73;1:14:-4.40;1:15:-9.98",
        "smiles": "C=C(NC(=O)C(CC(C)C)NC(=O)C[NH3+])P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A53868",
        "abstract_compound": null,
        "aliases": [
            "Name: A53868; dehydrophos",
            "MetaCyc: CPD-12974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.53,
        "deltagerr": 2.3,
        "formula": "C11H22N3O5P",
        "id": "cpd23668",
        "inchikey": "AEMANCFFPKYKRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "A53868",
        "notes": [
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            "EQU"
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        "pka": "1:13:13.47;1:14:12.63;1:18:3.58",
        "pkb": "1:12:7.84;1:15:-4.40;1:16:-9.98",
        "smiles": "C=C(NC(=O)C(CC(C)C)NC(=O)C[NH3+])P(=O)([O-])OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptane-3,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: heptane-3,5-dione",
            "MetaCyc: CPD-12975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.0,
        "deltagerr": 1.07,
        "formula": "C7H12O2",
        "id": "cpd23669",
        "inchikey": "DGCTVLNZTFDPDJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "heptane-3,5-dione",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.45",
        "pkb": "1:8:-7.18;1:9:-8.15",
        "smiles": "CCC(=O)CC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octane-2,4-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: octane-2,4-dione",
            "MetaCyc: CPD-12976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.12,
        "deltagerr": 1.1,
        "formula": "C8H14O2",
        "id": "cpd23670",
        "inchikey": "GJYXGIIWJFZCLN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "octane-2,4-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:8.15",
        "pkb": "1:9:-7.16;1:10:-8.12",
        "smiles": "CCCCC(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetylcyclohexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetylcyclohexanone",
            "MetaCyc: CPD-12977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.41,
        "deltagerr": 2.01,
        "formula": "C8H12O2",
        "id": "cpd23671",
        "inchikey": "OEKATORRSPXJHE-UHFFFAOYSA-N",
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        "is_core": 1,
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            "MetaCyc: CPD-12980"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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            "MetaCyc: CPD-12981"
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        "source": "Primary Database"
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        "source": "Primary Database"
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            "MetaCyc: CPD-12993"
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        "abbreviation": "tetrahydropteroyl penta-L-glutamate",
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        "name": "tetrahydropteroyl penta-L-glutamate",
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        "abbreviation": "tetrahydropteroyl tetra-L-glutamate",
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        "name": "tetrahydropteroyl tetra-L-glutamate",
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        "abbreviation": "5,10-methylenetetrahydropteroyl tri-L-glutamate",
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        "pka": "1:47:16.31;1:54:10.87",
        "pkb": "1:48:-1.59;1:49:8.13;1:50:8.78;1:51:-6.74;1:52:-7.70;1:54:-4.61;1:55:-7.22",
        "smiles": "CCC1=C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-decenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-decenal; 2-decen-1-al; 2-decenal; 3-heptylacrolein; decenaldehyde; decylenic aldehyde; trans-2-decenal",
            "MetaCyc: CPD-13003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.69,
        "deltagerr": 0.8,
        "formula": "C10H18O",
        "id": "cpd23690",
        "inchikey": "MMFCJPPRCYDLLZ-CMDGGOBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(E)-2-decenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.20",
        "smiles": "CCCCCCC/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-13005",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-13005",
            "MetaCyc: CPD-13005"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H36O31R2S4",
        "id": "cpd23691",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-13005",
        "notes": [
            "GC"
        ],
        "pka": "1:28:12.82;1:30:13.92;1:31:12.35;1:32:11.87;1:33:-2.75;1:36:-1.96;1:39:-2.31;1:42:-1.52",
        "pkb": "1:28:-3.90;1:30:-3.69;1:31:-3.95;1:32:-3.98",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](*)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzylglucosinolate aglycone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-benzyl-thiohydroximate-O-sulfate; benzylglucosinolate aglycone",
            "AraCyc: CPD-13006",
            "MetaCyc: CPD-13006",
            "PlantCyc: CPD-13006",
            "SoyCyc: CPD-13006"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -78.28,
        "deltagerr": 4.4,
        "formula": "C8H7NO4S2",
        "id": "cpd23692",
        "inchikey": "HDEIGSIJUBUHSO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "benzylglucosinolate aglycone",
        "notes": [
            "GC"
        ],
        "pka": "1:10:-3.53;1:14:5.50",
        "pkb": "1:9:0.27",
        "smiles": "O=S(=O)([O-])O/N=C(\\[S-])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',5'-diiodo-L-thyronine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-diiodo-L-thyronine; 3',5'-diiodothyronine",
            "MetaCyc: CPD-13008"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.45,
        "deltagerr": 2.18,
        "formula": "C15H13I2NO4",
        "id": "cpd23693",
        "inchikey": "LROTZSUGDZPWDN-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "3',5'-diiodo-L-thyronine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:7.45;1:20:1.51",
        "pkb": "1:18:9.46;1:19:-6.92;1:22:-3.74",
        "smiles": "[NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-monoiodo-L-thyronine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-monoiodo-L-thyronine; 3-monoiodothyronine",
            "MetaCyc: CPD-13009"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.23,
        "deltagerr": 1.43,
        "formula": "C15H14INO4",
        "id": "cpd23694",
        "inchikey": "SXQVOFSDWXYIRP-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "3-monoiodo-L-thyronine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.88;1:19:0.79",
        "pkb": "1:17:9.25;1:18:-5.91;1:21:-3.76",
        "smiles": "[NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydropteroyl tri-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: H4PteGlu3; tetrahydropteroyl tri-L-glutamate",
            "AraCyc: CPD-1301",
            "BrachyCyc: CPD-1301",
            "ChlamyCyc: CPD-1301",
            "CornCyc: CPD-1301",
            "MetaCyc: CPD-1301"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -327.93,
        "deltagerr": 3.83,
        "formula": "C29H33N9O12",
        "id": "cpd23695",
        "inchikey": "RXWVHRYZTWZATH-XSLAGTTESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 703.0,
        "name": "tetrahydropteroyl tri-L-glutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:13.64;1:35:14.17;1:38:7.82;1:41:4.44;1:46:3.94;1:48:2.57;1:50:3.53",
        "pkb": "1:31:3.11",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-T1",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-T1; 3'-monoiodothyronine; L-tyrosine, O-(4-hydroxy-3-iodophenyl)-",
            "MetaCyc: CPD-13010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.21,
        "deltagerr": 1.43,
        "formula": "C15H14INO4",
        "id": "cpd23696",
        "inchikey": "RUIUIJSMLKJUDC-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "3'-T1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.52;1:19:1.56",
        "pkb": "1:17:9.51;1:18:-6.41;1:21:-3.74",
        "smiles": "[NH3+][C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-O-(alpha-D-mannopyranosyl)-(1->2)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate; 2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate; glucosylglycerate",
            "MetaCyc: CPD-13013"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -446.8,
        "deltagerr": 0.72,
        "formula": "C15H24O17P",
        "id": "cpd23697",
        "inchikey": "JGKAZLJSKYSZED-DQQOLVOXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.34;1:20:13.74;1:21:12.82;1:22:12.14;1:24:3.26;1:25:1.03;1:27:6.11",
        "pkb": "1:19:-3.65;1:20:-3.68;1:21:-3.69;1:22:-3.95",
        "smiles": "O=C([O-])C(COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-O-(alpha-D-mannopyranosyl)-(1->2)-alpha-D-glucopyranosyl]-D-glycerate; 2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-D-glycerate; mannosylglucosylglycerate",
            "MetaCyc: CPD-13015"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -234.43,
        "deltagerr": 0.74,
        "formula": "C15H25O14",
        "id": "cpd23698",
        "inchikey": "YYJFQOMCNVLANJ-DQQOLVOXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "2-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-D-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.08;1:19:13.27;1:20:14.02;1:21:14.56;1:22:12.71;1:23:12.09;1:25:3.21",
        "pkb": "1:18:-3.05;1:19:-3.65;1:20:-3.65;1:21:-3.68;1:22:-3.69;1:23:-3.95",
        "smiles": "O=C([O-])C(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-iodothyronamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-iodothyronamine; 3'T1AM; 4-[4-(2-aminoethyl)phenoxy]-2-iodo-phenol",
            "MetaCyc: CPD-13016"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 128.4,
        "deltagerr": 1.46,
        "formula": "C14H15INO2",
        "id": "cpd23699",
        "inchikey": "HCYGDNGLWSZCCA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "3'-iodothyronamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.55",
        "pkb": "1:16:9.83;1:17:-6.41;1:18:-3.75",
        "smiles": "[NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-T2AM",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-T2AM; 3,3'-diiodothyronamine; 4-[4-(2-aminoethyl)-2-iodo-phenoxy]-2-iodo-phenol",
            "MetaCyc: CPD-13017"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 134.92,
        "deltagerr": 2.2,
        "formula": "C14H14I2NO2",
        "id": "cpd23700",
        "inchikey": "RKRRCKUQQDVLGU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "3,3'-T2AM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.53",
        "pkb": "1:17:9.81;1:18:-6.41;1:19:-3.77",
        "smiles": "[NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-D-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-Nepsilon-D-lysine; UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-D-lysine",
            "MetaCyc: CPD-13018"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -471.89,
        "deltagerr": 2.46,
        "formula": "C34H52N7O24P2",
        "id": "cpd23701",
        "inchikey": "SZWLBLZDTAZJIG-PIRUYWTCSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1007.0,
        "name": "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-D-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.72;1:39:12.08;1:40:9.92;1:51:3.85;1:53:3.12;1:57:2.30;1:59:1.62",
        "pkb": "1:35:9.30",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-T2AM",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-T2AM; 3,5-diiodothyronamine; 4-[4-(2-aminoethyl)-2,6-diiodo-phenoxy]phenol",
            "MetaCyc: CPD-13019"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 134.93,
        "deltagerr": 2.2,
        "formula": "C14H14I2NO2",
        "id": "cpd23702",
        "inchikey": "VRTFFYRVOATSBT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "3,5-T2AM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.42",
        "pkb": "1:17:10.02;1:18:-5.91;1:19:-3.79",
        "smiles": "[NH3+]CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',5'-T2AM",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-T2AM; 3',5'-diiodothyronamine; 4-[4-(2-aminoethyl)phenoxy]-2,6-diiodo-phenol",
            "MetaCyc: CPD-13020"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 134.76,
        "deltagerr": 2.2,
        "formula": "C14H14I2NO2",
        "id": "cpd23703",
        "inchikey": "JNKNXEJLUBMMOQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "3',5'-T2AM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:7.46",
        "pkb": "1:17:9.81;1:18:-6.92;1:19:-3.75",
        "smiles": "[NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5-triiodothyronamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5-triiodothyronamine; 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2-iodophenol; T3AM; phenol, 4-(4-(2-aminoethyl)-2,6-diiodophenoxy)-2-iodo-",
            "MetaCyc: CPD-13021"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 141.44,
        "deltagerr": 3.18,
        "formula": "C14H13I3NO2",
        "id": "cpd23704",
        "inchikey": "KIXGKGGCXPSNDX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "3,3',5-triiodothyronamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.52",
        "pkb": "1:18:9.79;1:19:-6.41;1:20:-3.79",
        "smiles": "[NH3+]CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5'-triiodothyronamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5'-triiodothyronamine; 4-[4-(2-aminoethyl)-2-iodo-phenoxy]-2,6-diiodo-phenol; rT3AM",
            "MetaCyc: CPD-13022"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 141.28,
        "deltagerr": 3.18,
        "formula": "C14H13I3NO2",
        "id": "cpd23705",
        "inchikey": "UUAAZUKOEVNCRA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "3,3',5'-triiodothyronamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:7.44",
        "pkb": "1:18:9.79;1:19:-6.92;1:20:-3.77",
        "smiles": "[NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5,5'-tetraiodothyronamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5,5'-tetraiodothyronamine; T4AM; phenol, 4-(4-(2-aminoethyl)-2,6-diiodophenoxy)-2,6-diiodo-; thyroxamine",
            "MetaCyc: CPD-13023"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.8,
        "deltagerr": 4.22,
        "formula": "C14H12I4NO2",
        "id": "cpd23706",
        "inchikey": "NMRKJTPVKAFIII-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 733.0,
        "name": "3,3',5,5'-tetraiodothyronamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:7.43",
        "pkb": "1:19:9.77;1:20:-6.92;1:21:-3.80",
        "smiles": "[NH3+]CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ribose 1,3-cyclic phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ribose 1,3-cyclic phosphate",
            "MetaCyc: CPD-13024"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -248.14,
        "deltagerr": 0.8,
        "formula": "C5H8O7P",
        "id": "cpd23707",
        "inchikey": "ONTWKCPWRKFYOT-SOOFDHNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "ribose 1,3-cyclic phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.59;1:7:12.36;1:8:1.53",
        "pkb": "1:6:-2.98;1:7:-3.98;1:10:-4.40",
        "smiles": "O=P1([O-])OC2O[C@H](CO)[C@@H](O1)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guanosine 2'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: guanosine 2'-monophosphate",
            "EcoCyc: CPD-13025",
            "MetaCyc: CPD-13025"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -308.3,
        "deltagerr": 2.74,
        "formula": "C10H12N5O8P",
        "id": "cpd23708",
        "inchikey": "WTIFIAZWCCBCGE-UUOKFMHZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "guanosine 2'-monophosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.16;1:16:14.70;1:17:13.01;1:19:0.92;1:21:5.72",
        "pkb": "1:11:-5.48;1:12:0.29;1:13:-2.63;1:16:-2.98;1:17:-3.69",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-3-indoleacetaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-3-indoleacetaldoxime; (Z)-indol-3-ylacetaldoxime; (Z)-indole-3-acetaldehyde oxime; (Z)-indole-3-acetaldoxime",
            "AraCyc: CPD-13028",
            "CornCyc: CPD-13028",
            "MaizeCyc: CPD-13028",
            "MetaCyc: CPD-13028",
            "PlantCyc: CPD-13028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.67,
        "deltagerr": 3.53,
        "formula": "C10H10N2O",
        "id": "cpd23709",
        "inchikey": "ZLIGRGHTISHYNH-SDQBBNPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "(Z)-3-indoleacetaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:15.20;1:13:10.43",
        "pkb": "1:12:3.04",
        "smiles": "O/N=C\\Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MAD",
        "abstract_compound": null,
        "aliases": [
            "Name: MAD; MPT-AMP; MoO2(OH)Dtpp-mADP; adenylyl molybdenum cofactor; bis-molybdopterin adenine dinucleotide; molybdopterin adenine dinucleotide",
            "MetaCyc: CPD-13035"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22MoN10O14P2S2",
        "id": "cpd23710",
        "inchikey": "MTRSUXWOAAHQLJ-LPKNCFOCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.0,
        "name": "MAD",
        "notes": [
            "GC"
        ],
        "pka": "1:29:7.82;1:31:13.98;1:32:12.46;1:35:2.28;1:37:1.85",
        "pkb": "1:23:4.93;1:24:-7.46;1:25:-1.05;1:31:-3.67;1:32:-3.85",
        "smiles": "Nc1nc2c(c(=O)[nH]1)NC1C3=C(S[Mo](=O)(=O)S3)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)OC1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-xylo-3-hexulose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-xylo-3-hexulose",
            "MetaCyc: CPD-13036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.22,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd23711",
        "inchikey": "DWJZKGYQNOQQEZ-VPENINKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-xylo-3-hexulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.88;1:8:15.26;1:9:14.06;1:10:12.80;1:11:12.07",
        "pkb": "1:7:-2.98;1:8:-3.01;1:9:-3.56;1:10:-3.87;1:11:-3.99;1:12:-8.64",
        "smiles": "O=C([C@H](O)CO)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dibutyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dibutyrin; beta-dibutyrin; butanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester; dibutyrylglycerol; glycerol 1,2-dibutanoate; glycerol 1,2-dibutyrate",
            "AraCyc: CPD-13040",
            "CornCyc: CPD-13040",
            "MaizeCyc: CPD-13040",
            "MetaCyc: CPD-13040",
            "PlantCyc: CPD-13040"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.6,
        "deltagerr": 1.04,
        "formula": "C11H20O5",
        "id": "cpd23712",
        "inchikey": "AWHAUPZHZYUHOM-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "1,2-dibutyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.58",
        "pkb": "1:12:-2.98;1:13:-6.74;1:14:-7.35",
        "smiles": "CCCC(=O)OC[C@H](CO)OC(=O)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2,4-diketo-3-deoxyrhamnonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diketo-3-deoxy-L-fuconate; 2,4-didehydro-3-deoxy-L-rhamnonate; L-2,4-diketo-3-deoxyrhamnonate",
            "KEGG: C20781",
            "MetaCyc: CPD-13044"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.14,
        "deltagerr": 0.39,
        "formula": "C6H7O5",
        "id": "cpd23713",
        "inchikey": "CQZFXXYDOLONCO-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "L-2,4-diketo-3-deoxyrhamnonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.99;1:9:14.36;1:10:2.87",
        "pkb": "1:5:-8.09;1:7:-9.98;1:9:-3.37",
        "smiles": "C[C@H](O)C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "multiflorenol",
        "abstract_compound": null,
        "aliases": [
            "Name: multiflorenol",
            "MetaCyc: CPD-13049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.32,
        "deltagerr": 12.68,
        "formula": "C30H50O",
        "id": "cpd23714",
        "inchikey": "ZDFUASMRJUVZJP-GIIHIBIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "multiflorenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.55",
        "pkb": "1:31:-0.81",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-deazaadenosine-7-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-deazaadenosine-7-carboxamide; BA-90912; sangivamycin",
            "MetaCyc: CPD-13052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.18,
        "deltagerr": 0.89,
        "formula": "C12H15N5O5",
        "id": "cpd23715",
        "inchikey": "OBZJZDHRXBKKTJ-JTFADIMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "7-deazaadenosine-7-carboxamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.32;1:18:14.90;1:19:13.75;1:20:12.45",
        "pkb": "1:15:5.72;1:16:-2.11;1:18:-2.98;1:19:-3.67;1:20:-3.85;1:21:-1.18;1:22:-4.95",
        "smiles": "NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Q (nucleoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Q (nucleoside); nucleoside Q; queuosine",
            "MetaCyc: CPD-13053"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -132.26,
        "deltagerr": 3.21,
        "formula": "C17H24N5O7",
        "id": "cpd23716",
        "inchikey": "QQXQGKSPIMGUIZ-AEZJAUAXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.0,
        "name": "Q (nucleoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:11.00;1:23:15.09;1:24:14.55;1:25:13.93;1:26:13.27;1:27:12.42",
        "pkb": "1:19:6.89;1:20:4.26;1:23:-2.98;1:24:-3.33;1:25:-3.46;1:26:-3.67;1:27:-3.85",
        "smiles": "Nc1nc2c(c(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-deazaadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-deazaadenosine; sparsomycin A; tubercidin; tubercidine",
            "MetaCyc: CPD-13054"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.34,
        "deltagerr": 1.1,
        "formula": "C11H15N4O4",
        "id": "cpd23717",
        "inchikey": "HDZZVAMISRMYHH-KCGFPETGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "7-deazaadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.78;1:17:13.89;1:18:12.46",
        "pkb": "1:13:6.51;1:14:-1.72;1:16:-2.98;1:17:-3.67;1:18:-3.85;1:19:-4.93",
        "smiles": "Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cadeguomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: cadeguomycin",
            "MetaCyc: CPD-13055"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.62,
        "deltagerr": 2.65,
        "formula": "C12H13N4O7",
        "id": "cpd23718",
        "inchikey": "LVTNUSALLLYISD-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "cadeguomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.05;1:17:14.79;1:18:13.94;1:19:12.34;1:22:5.20",
        "pkb": "1:13:-9.69;1:14:-0.74;1:15:2.97;1:17:-2.98;1:18:-3.67;1:19:-3.85;1:23:-4.51",
        "smiles": "Nc1nc(=O)c2c(C(=O)[O-])cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ahygroscopin-B",
        "abstract_compound": null,
        "aliases": [
            "Name: ahygroscopin-B; antibiotic 1037; cyanotubericidin; naritheracin; siromycin; toyocamycin; toyokamycin; unamycin-B; uramycin B; vengicide",
            "MetaCyc: CPD-13056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.32,
        "deltagerr": 5.68,
        "formula": "C12H13N5O4",
        "id": "cpd23719",
        "inchikey": "XOKJUSAYZUAMGJ-PUXKXDTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "ahygroscopin-B",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.78;1:19:13.89;1:20:12.46",
        "pkb": "1:15:4.71;1:16:-2.54;1:18:-2.98;1:19:-3.67;1:20:-3.85;1:21:-4.97",
        "smiles": "N#Cc1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "archaeosine",
        "abstract_compound": null,
        "aliases": [
            "Name: archaeosine",
            "MetaCyc: CPD-13057"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -84.12,
        "deltagerr": 3.1,
        "formula": "C12H17N6O5",
        "id": "cpd23720",
        "inchikey": "PEMQXWCOMFJRLS-RPKMEZRRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "archaeosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:12.94;1:19:14.79;1:20:13.92;1:21:12.30",
        "pkb": "1:14:9.89;1:15:-9.66;1:16:-0.57;1:17:2.80;1:19:-2.98;1:20:-3.67;1:21:-3.85",
        "smiles": "NC(=[NH2+])c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threo-tetruronate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-threo-tetruronate",
            "MetaCyc: CPD-13061",
            "PlantCyc: CPD-13061"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.23,
        "deltagerr": 0.25,
        "formula": "C4H5O5",
        "id": "cpd23721",
        "inchikey": "JYPFTOPPKDHQEW-STHAYSLISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "L-threo-tetruronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.50;1:7:14.09;1:8:3.17",
        "pkb": "1:5:-7.64;1:6:-3.96;1:7:-4.29",
        "smiles": "O=C[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-D-galactosaminyl-(1-3)-beta-D-galactosyl-(1-4)-beta-D-glucosyl-(1&harr,1)-ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-D-galactosaminyl-(1-3)-beta-D-galactosyl-(1-4)-beta-D-glucosyl-(1&harr,1)-ceramide; lactotriaosylceramide",
            "MetaCyc: CPD-13063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H69N2O18R",
        "id": "cpd23722",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-acetyl-beta-D-galactosaminyl-(1-3)-beta-D-galactosyl-(1-4)-beta-D-glucosyl-(1&harr,1)-ceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:41:11.69;1:48:13.90;1:49:13.34;1:50:14.52;1:51:12.91;1:52:12.51;1:53:12.14",
        "pkb": "1:45:1.85;1:48:-3.63;1:49:-3.66;1:50:-3.52;1:51:-3.69;1:52:-3.95;1:53:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactosyl-(1,4)-N-acetyl-D-galactosaminyl-(1-3)-beta-D-galactosyl-1,4-D-glucosyl-(1&harr,1)-ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactosyl-(1,4)-N-acetyl-D-galactosaminyl-(1-3)-beta-D-galactosyl-1,4-D-glucosyl-(1&harr,1)-ceramide",
            "MetaCyc: CPD-13064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H79N2O23R",
        "id": "cpd23723",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-D-galactosyl-(1,4)-N-acetyl-D-galactosaminyl-(1-3)-beta-D-galactosyl-1,4-D-glucosyl-(1&harr,1)-ceramide",
        "notes": [
            "GC"
        ],
        "pka": "1:47:12.04;1:56:13.20;1:58:14.25;1:59:13.73;1:60:11.61;1:61:12.72;1:62:12.37",
        "pkb": "1:52:1.85;1:56:-3.66;1:58:-3.68;1:59:-3.69;1:60:-3.95;1:61:-3.95;1:62:-3.95",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-2-epi-prezizaene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-2-epi-prezizaene; (3R,3aS,8aS)-3,8,8-trimethyl-7-methylideneoctahydro-1H-3a,6-methanoazulene",
            "MetaCyc: CPD-13069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd23724",
        "inchikey": "RFSYBMDOYOBTCL-OPQSFPLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-2-epi-prezizaene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1[C@@H]2CC[C@@]3(C2)[C@H](CC[C@H]3C)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl; gamma-solamargine; solasod-5-ene; solasodine 3-O-beta-D-glucopyranoside; solasodine 3-O-beta-D-glucose; solasodine 3-O-beta-D-glucoside",
            "AraCyc: CPD-13081",
            "CornCyc: CPD-13081",
            "MetaCyc: CPD-13081",
            "PlantCyc: CPD-13081",
            "SoyCyc: CPD-13081"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -172.19,
        "deltagerr": 10.58,
        "formula": "C33H54NO7",
        "id": "cpd23725",
        "inchikey": "XMLLJGHZPHTUKK-KJNRMUPVSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.0,
        "name": "beta-D-glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.03;1:36:13.20;1:37:14.42;1:38:12.21",
        "pkb": "1:34:9.54;1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:39:-4.07;1:40:-4.90;1:41:-5.87",
        "smiles": "C[C@H]1C2[C@H](CC3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)C[NH2+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-beta-D-brassicasterol-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-brassicasterol-glucoside; 3-O-beta-D-glucosyl-brassicasterol; beta-D-glucopyranoside, (3beta,22E)-ergosta-5,22-dien-3-yl; brassicasterol 3-O-beta-D-glucoside",
            "AraCyc: CPD-13084",
            "CornCyc: CPD-13084",
            "MetaCyc: CPD-13084",
            "PlantCyc: CPD-13084",
            "SoyCyc: CPD-13084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.74,
        "deltagerr": 7.17,
        "formula": "C34H56O6",
        "id": "cpd23726",
        "inchikey": "ILUZPRRJJSFYEH-BMBLOSQWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "3-O-beta-D-brassicasterol-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.03;1:36:13.20;1:37:14.42;1:38:12.21",
        "pkb": "1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:39:-4.08;1:40:-4.94",
        "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-didehydroshikimate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-didehydroshikimate; 3,5-didehydroshikimic acid",
            "AraCyc: CPD-13085",
            "MetaCyc: CPD-13085",
            "PlantCyc: CPD-13085"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.9,
        "deltagerr": 1.5,
        "formula": "C7H5O5",
        "id": "cpd23727",
        "inchikey": "MTNXHXKXYFWIRI-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "3,5-didehydroshikimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.00;1:6:9.80;1:10:11.03;1:12:2.84",
        "pkb": "1:8:-8.95;1:9:-7.99;1:10:-4.27",
        "smiles": "O=C([O-])C1=CC(=O)[C@@H](O)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13,17-trihydroxyoctadeca-9-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-12,13,17-trihydroxyoctadeca-9-enoate; (9Z)-12,13,17-trihydroxyoctadeca-9-enoic acid; 12,13,17-trihydroxyoctadeca-9-enoate; 12,13,17-trihydroxyoctadeca-9-enoic acid",
            "AraCyc: CPD-13087",
            "MetaCyc: CPD-13087",
            "PlantCyc: CPD-13087"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 166.43,
        "deltagerr": 1.15,
        "formula": "C18H33O5",
        "id": "cpd23728",
        "inchikey": "IYIVYYHFHGVWRB-VURMDHGXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "12,13,17-trihydroxyoctadeca-9-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.68;1:20:13.87;1:21:15.31;1:22:4.99",
        "pkb": "1:19:-1.63;1:20:-3.17;1:21:-3.15",
        "smiles": "CC(O)CCCC(O)C(O)C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-epoxyoctadeca-12,15-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (12Z,15Z)-9,10-epoxyoctadeca-12,15-dienoate; (12Z,15Z)-9,10-epoxyoctadeca-12,15-dienoic acid; (12Z,15Z)-9,10-epoxyoctadecadienoate; 9,10-epoxyoctadeca-12,15-dienoate; 9,10-epoxyoctadeca-12,15-dienoic acid",
            "AraCyc: CPD-13089",
            "MetaCyc: CPD-13089",
            "PlantCyc: CPD-13089"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 234.85,
        "deltagerr": 1.67,
        "formula": "C18H29O3",
        "id": "cpd23729",
        "inchikey": "JTEGNNHWOIJBJZ-ZJSQCTGTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "9,10-epoxyoctadeca-12,15-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.62",
        "pkb": "1:21:-4.20",
        "smiles": "CC/C=C\\C/C=C\\CC1OC1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-epoxyoctadeca-9,15-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,15Z)-12,13-epoxy-octadeca-9,15-dienoate; (9Z,15Z)-12,13-epoxy-octadeca-9,15-dienoic acid; (9Z,15Z)-12,13-epoxy-octadecadienoate; 12,13-epoxyoctadeca-9,15-dienoate; 12,13-epoxyoctadeca-9,15-dienoic acid",
            "AraCyc: CPD-13090",
            "MetaCyc: CPD-13090",
            "PlantCyc: CPD-13090"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 234.85,
        "deltagerr": 1.67,
        "formula": "C18H29O3",
        "id": "cpd23730",
        "inchikey": "BKKGUKSHPCTUGE-OOHFSOINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "12,13-epoxyoctadeca-9,15-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.99",
        "pkb": "1:21:-4.21",
        "smiles": "CC/C=C\\CC1OC1C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15,16-epoxyoctadeca-9,12-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-15,16-epoxyoctadeca-9,12-dienoate; (9Z,12Z)-15,16-epoxyoctadeca-9,12-dienoic acid; (9Z,12Z)-15,16-epoxyoctadecadienoate; 15,16-epoxyoctadeca-9,12-dienoate; 15,16-epoxyoctadeca-9,12-dienoic acid",
            "AraCyc: CPD-13091",
            "MetaCyc: CPD-13091",
            "PlantCyc: CPD-13091"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 234.85,
        "deltagerr": 1.67,
        "formula": "C18H29O3",
        "id": "cpd23731",
        "inchikey": "HKSDVVJONLXYKL-OHPMOLHNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "15,16-epoxyoctadeca-9,12-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.99",
        "pkb": "1:21:-4.20",
        "smiles": "CCC1OC1C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-dihydroxyoctadeca-9,15-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoate; (9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid; (9Z,15Z)-12,13-dihydroxyoctadecadienoate; 12,13-dihydroxyoctadeca-9,15-dienoate; 12,13-dihydroxyoctadeca-9,15-dienoic acid",
            "AraCyc: CPD-13092",
            "MetaCyc: CPD-13092",
            "PlantCyc: CPD-13092"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 203.79,
        "deltagerr": 1.28,
        "formula": "C18H31O4",
        "id": "cpd23732",
        "inchikey": "RGRKFKRAFZJQMS-OOHFSOINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "12,13-dihydroxyoctadeca-9,15-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.28;1:20:13.84;1:21:4.99",
        "pkb": "1:19:-3.17;1:20:-3.17",
        "smiles": "CC/C=C\\CC(O)C(O)C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15,16-dihydroxyoctadeca-9,12-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoate; (9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoic acid; (9Z,12Z)-15,16-dihydroxyoctadecadienoate; 15,16-dihydroxyoctadeca-9,12-dienoate; 15,16-dihydroxyoctadeca-9,12-dienoic acid",
            "AraCyc: CPD-13093",
            "MetaCyc: CPD-13093",
            "PlantCyc: CPD-13093"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 203.79,
        "deltagerr": 1.28,
        "formula": "C18H31O4",
        "id": "cpd23733",
        "inchikey": "LKLLJYJTYPVCID-OHPMOLHNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "15,16-dihydroxyoctadeca-9,12-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.32;1:20:13.88;1:21:4.99",
        "pkb": "1:19:-3.14;1:20:-3.17",
        "smiles": "CCC(O)C(O)C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-dihydroxyoctadeca-12,15-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (12Z,15Z)-9,10-dihydroxyoctadeca-12,15-dienoate; (12Z,15Z)-9,10-dihydroxyoctadeca-12,15-dienoic acid; 9,10-dihydroxyoctadeca-12,15-dienoate; 9,10-dihydroxyoctadeca-12,15-dienoic acid",
            "AraCyc: CPD-13094",
            "MetaCyc: CPD-13094",
            "PlantCyc: CPD-13094"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 203.79,
        "deltagerr": 1.28,
        "formula": "C18H31O4",
        "id": "cpd23734",
        "inchikey": "QRHSEDZBZMZPOA-ZJSQCTGTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "9,10-dihydroxyoctadeca-12,15-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.87;1:20:15.31;1:21:4.62",
        "pkb": "1:19:-3.17;1:20:-3.15",
        "smiles": "CC/C=C\\C/C=C\\CC(O)C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phospho-alpha-D-ribose-1-preQ0",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phospho-alpha-D-ribose-1-preQ0; [(2R,3S,4R,5S)-5-{2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl phosphate",
            "MetaCyc: CPD-13095"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -291.27,
        "deltagerr": 5.58,
        "formula": "C12H12N5O8P",
        "id": "cpd23735",
        "inchikey": "AHGYTEXIRSSWAX-YNJARDAQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "5-phospho-alpha-D-ribose-1-preQ0",
        "notes": [
            "GC"
        ],
        "pka": "1:16:10.80;1:18:13.98;1:19:12.47;1:21:1.20;1:23:6.25",
        "pkb": "1:14:-5.10;1:15:2.54;1:18:-3.67;1:19:-3.85;1:25:-4.36",
        "smiles": "N#Cc1cn(C2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate",
            "MetaCyc: CPD-13097"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -296.55,
        "deltagerr": 5.56,
        "formula": "C12H11N4O8P",
        "id": "cpd23736",
        "inchikey": "SLSLAOAWXDQJRN-PUXKXDTASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "[(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:9.59;1:17:13.98;1:18:12.46;1:20:1.26;1:22:6.25",
        "pkb": "1:14:0.09;1:17:-3.67;1:18:-3.85;1:24:-4.50",
        "smiles": "N#Cc1cn(C2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-({5-cyano-7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(phosphonatooxy)methyl]cyclopentyl]-3H,4H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)butanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-({5-cyano-7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(phosphonatooxy)methyl]cyclopentyl]-3H,4H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)butanedioate; succinylo-toyocamycin phosphate",
            "MetaCyc: CPD-13099"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -391.86,
        "deltagerr": 5.69,
        "formula": "C16H14N5O11P",
        "id": "cpd23737",
        "inchikey": "MQSLUNXYBIVDLF-QSUQREFDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 487.0,
        "name": "2-({5-cyano-7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(phosphonatooxy)methyl]cyclopentyl]-3H,4H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)butanedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.32;1:25:12.60;1:26:1.17;1:28:1.15;1:30:6.33",
        "pkb": "1:18:5.45;1:19:-2.79;1:25:-3.85",
        "smiles": "N#Cc1cn(C2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2ncnc(NC(CC(=O)[O-])C(=O)[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "toyocamycin phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: toyocamycin phosphate",
            "MetaCyc: CPD-13100"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -240.82,
        "deltagerr": 5.67,
        "formula": "C12H12N5O7P",
        "id": "cpd23738",
        "inchikey": "GLYAMNXJUPATCT-PUXKXDTASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "toyocamycin phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.98;1:19:12.46;1:20:0.24;1:22:6.36",
        "pkb": "1:15:5.59;1:16:-2.54;1:18:-3.67;1:19:-3.85;1:24:-4.97",
        "smiles": "N#Cc1cn(C2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2ncnc(N)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-pseudobaptigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-pseudobaptigenin",
            "MetaCyc: CPD-13105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.2,
        "deltagerr": 4.03,
        "formula": "C16H9O6",
        "id": "cpd23739",
        "inchikey": "BNFXYMBRFDJYCH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "5-hydroxy-pseudobaptigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:6.55;1:18:8.15",
        "pkb": "1:17:-7.69;1:18:-6.38;1:19:-8.36;1:20:-5.82;1:21:-5.27;1:22:-4.65",
        "smiles": "O=c1c(-c2ccc3c(c2)OCO3)coc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-premnaspirodiene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-premnaspirodiene; (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene; premnaspirodiene",
            "MetaCyc: CPD-13107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 3.5,
        "formula": "C15H24",
        "id": "cpd23740",
        "inchikey": "WEZDOYDDKIHCLM-RBSFLKMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-premnaspirodiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PABA -CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-aminobenzoyl-CoA; 4-aminobenzoyl-coenzyme A; PABA -CoA; PABA-CoA; p-aminobenzoyl-CoA; p-aminobenzoyl-coenzyme A",
            "MetaCyc: CPD-13109"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -376.03,
        "deltagerr": 2.03,
        "formula": "C28H37N8O17P3S",
        "id": "cpd23741",
        "inchikey": "ZWYJAROHSULCCL-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.0,
        "name": "PABA -CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:-0.16;1:44:5.94;1:45:1.90;1:47:2.75",
        "pkb": "1:29:3.42;1:33:4.89;1:34:-7.46;1:35:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-cis-permethrin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-cis-permethrin; (1S,3S)-cis-permethrin; cis-permethrin",
            "MetaCyc: CPD-13115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.84,
        "deltagerr": 2.03,
        "formula": "C21H20Cl2O3",
        "id": "cpd23742",
        "inchikey": "RLLPVAHGXHCWKJ-IEBWSBKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "(-)-cis-permethrin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:24:-7.10;1:26:-3.69",
        "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-nitrophenyl caproate",
        "abstract_compound": null,
        "aliases": [
            "Name: p-nitrophenyl caproate",
            "MetaCyc: CPD-13117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO4",
        "id": "cpd23743",
        "inchikey": "OLRXUEYZKCCEKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "p-nitrophenyl caproate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-7.18",
        "smiles": "CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-beta-L-fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-beta-L-fucose",
            "AraCyc: CPD-13118",
            "CornCyc: CPD-13118",
            "MetaCyc: CPD-13118"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -636.85,
        "deltagerr": 3.68,
        "formula": "C16H23N5O15P2",
        "id": "cpd23744",
        "inchikey": "LQEBEXMHBLQMDB-JGQUBWHWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.0,
        "name": "GDP-beta-L-fucose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.15;1:22:13.26;1:23:13.99;1:24:14.82;1:25:12.59;1:26:12.03;1:29:3.18;1:31:1.73",
        "pkb": "1:22:-3.61;1:23:-3.67;1:24:-3.68;1:25:-3.85;1:26:-3.96",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose",
            "MetaCyc: CPD-13121"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -172.46,
        "deltagerr": 0.9,
        "formula": "C12H17O10",
        "id": "cpd23745",
        "inchikey": "PBUKNNGDHZLXKG-UYKOWFBBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.65;1:14:14.04;1:15:12.27;1:16:12.94;1:17:2.98;1:19:11.29",
        "pkb": "1:13:-3.45;1:14:-3.61;1:15:-3.95;1:16:-3.68;1:19:-4.40;1:20:-4.09;1:22:-4.73",
        "smiles": "C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl thiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl thiocyanate",
            "AraCyc: CPD-13128",
            "MetaCyc: CPD-13128",
            "PlantCyc: CPD-13128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.62,
        "deltagerr": 4.98,
        "formula": "C2H3NS",
        "id": "cpd23746",
        "inchikey": "VYHVQEYOFIYNJP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "methyl thiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CSC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glucosone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-arabino-hexos-2-ulose; D-glucosone; aldehydo-2-dehydro-D-glucose; aldehydo-2-keto-D-glucose",
            "MetaCyc: CPD-13129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.59,
        "deltagerr": 0.3,
        "formula": "C6H10O6",
        "id": "cpd23747",
        "inchikey": "DCNMIDLYWOTSGK-HSUXUTPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "D-glucosone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.79;1:10:13.35;1:11:12.10;1:12:14.64",
        "pkb": "1:8:-2.97;1:9:-9.11;1:10:-3.52;1:11:-4.02;1:12:-3.69",
        "smiles": "O=CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-D-glucosone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-D-glucosone",
            "MetaCyc: CPD-13130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.18,
        "deltagerr": 0.32,
        "formula": "C6H10O5",
        "id": "cpd23748",
        "inchikey": "JMKYUOVNRCMPDL-UYFOZJQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "6-deoxy-D-glucosone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.46;1:10:13.84;1:11:12.14",
        "pkb": "1:8:-3.05;1:9:-9.11;1:10:-3.65;1:11:-4.02",
        "smiles": "C[C@@H](O)[C@@H](O)[C@H](O)C(=O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-keto-1,5-anhydro-D-fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-keto-1,5-anhydro-D-fructose",
            "MetaCyc: CPD-13131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.31,
        "deltagerr": 0.79,
        "formula": "C6H8O5",
        "id": "cpd23749",
        "inchikey": "TWCWUQMIUSOTJY-INEUFUBQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "3-keto-1,5-anhydro-D-fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.14;1:7:14.68;1:10:12.18",
        "pkb": "1:7:-2.98;1:10:-4.03;1:11:-4.24",
        "smiles": "O=C1CO[C@H](CO)[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diiron",
        "abstract_compound": null,
        "aliases": [
            "Name: binuclear non-heme iron cluster; diiron; non-heme diiron center; non-heme diiron cluster",
            "MetaCyc: CPD-13142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23750",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "diiron",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrosobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrosobenzoate; 4-nitrosobenzoic acid; p-nitrosobenzoate; p-nitrosobenzoic acid",
            "MetaCyc: CPD-13143"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO3",
        "id": "cpd23751",
        "inchikey": "CYTWMXYLKADNKE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "4-nitrosobenzoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.75",
        "pkb": "1:11:0.68",
        "smiles": "O=Nc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-diapolycopen-4,4'-dioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-diapolycopen-4,4'-dioic acid; 4,4'-diapolycopenedioate",
            "MetaCyc: CPD-13151"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 413.05,
        "deltagerr": 4.14,
        "formula": "C30H34O4",
        "id": "cpd23752",
        "inchikey": "YMOJEHLMENKTSQ-GVCQAPIFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "4,4'-diapolycopen-4,4'-dioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:4.41;1:34:5.01",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(\\C)C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-diapolycopen-4,4'-dioic acid glycosyl diester",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-diapolycopen-4,4'-dioic acid glycosyl diester; 4,4'-diapolycopenedioate glycosyl diester",
            "MetaCyc: CPD-13152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H34O4R2",
        "id": "cpd23753",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4,4'-diapolycopen-4,4'-dioic acid glycosyl diester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:32:-6.23;1:33:-6.84",
        "smiles": "*OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-epoxy phytoene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-epoxy phytoene",
            "MetaCyc: CPD-13153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 801.86,
        "deltagerr": 4.61,
        "formula": "C40H64O",
        "id": "cpd23754",
        "inchikey": "BCPVRLMAESAYCE-PTJVDYMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "1,2-epoxy phytoene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-4.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC1OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "avilamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: avilamycin A",
            "MetaCyc: CPD-13154"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -968.83,
        "deltagerr": 16.7,
        "formula": "C61H87Cl2O32",
        "id": "cpd23755",
        "inchikey": "XIRGHRXBGGPPKY-RTWAPUGOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1402.0,
        "name": "avilamycin A",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.13;1:65:14.22;1:66:13.67;1:67:5.82;1:68:12.97;1:69:12.27;1:72:11.13",
        "pkb": "1:65:-3.27;1:66:-3.30;1:67:-7.35;1:68:-3.69;1:69:-3.95;1:72:-4.47;1:73:-4.12",
        "smiles": "COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@@](O)(C(C)=O)C2OCOC24)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "colistin B",
        "abstract_compound": null,
        "aliases": [
            "Name: colistin B; polymyxin E2",
            "MetaCyc: CPD-13158"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -392.29,
        "deltagerr": 7.76,
        "formula": "C52H103N16O13",
        "id": "cpd23756",
        "inchikey": "KNIWPHSUTGNZST-SSWRVQTPSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1154.0,
        "name": "colistin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:63:12.49;1:67:11.57;1:68:12.03",
        "pkb": "1:53:9.24;1:54:8.84;1:55:9.54;1:56:10.23;1:57:9.84",
        "smiles": "CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-D-glucosamine",
            "MetaCyc: CPD-13160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -637.83,
        "deltagerr": 3.68,
        "formula": "C16H25N6O15P2",
        "id": "cpd23757",
        "inchikey": "CZHRVVGEBCIWJP-BMTKMDCRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 604.0,
        "name": "GDP-D-glucosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.17;1:24:13.87;1:25:13.00;1:26:14.53;1:27:12.33;1:30:3.17;1:32:1.72",
        "pkb": "1:17:8.66;1:24:-3.63;1:25:-3.67;1:26:-3.51;1:27:-3.85",
        "smiles": "Nc1nc2c(ncn2C2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-N-acetyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-N-acetyl-D-glucosamine",
            "MetaCyc: CPD-13161"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -667.43,
        "deltagerr": 3.77,
        "formula": "C18H26N6O16P2",
        "id": "cpd23758",
        "inchikey": "YSGZPIQQWTZUCT-APAGVSPHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.0,
        "name": "GDP-N-acetyl-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:11.98;1:23:10.15;1:27:13.88;1:28:13.06;1:29:14.52;1:30:12.52;1:33:3.18;1:35:1.74",
        "pkb": "1:27:-3.63;1:28:-3.67;1:29:-3.52;1:30:-3.85",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose",
            "MetaCyc: CPD-13162"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -624.64,
        "deltagerr": 3.66,
        "formula": "C18H24N6O15P2",
        "id": "cpd23759",
        "inchikey": "VJXVUJXWMWEUGQ-GFHMCZKSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.0,
        "name": "GDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:11.88;1:23:10.15;1:27:14.00;1:28:12.39;1:29:12.87;1:31:3.18;1:34:1.74",
        "pkb": "1:22:-0.36;1:27:-3.67;1:28:-3.86;1:29:-3.85",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)O[C@H](C)C(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-4-amino-4,6-dideoxy-alpha-D-N-acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-4-amino-4,6-dideoxy-alpha-D-N-acetylglucosamine",
            "MetaCyc: CPD-13163"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -595.95,
        "deltagerr": 3.74,
        "formula": "C18H28N7O14P2",
        "id": "cpd23760",
        "inchikey": "RHKVSPQOUBHLQS-BJXVPYKKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 629.0,
        "name": "GDP-4-amino-4,6-dideoxy-alpha-D-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:12.14;1:24:10.17;1:27:13.99;1:29:12.73;1:32:3.18;1:34:1.74",
        "pkb": "1:19:8.77;1:23:-0.36;1:27:-3.67;1:29:-3.85",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose; GDP-N,N'-diacetylbacillosamine",
            "MetaCyc: CPD-13164"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -625.55,
        "deltagerr": 3.94,
        "formula": "C20H29N7O15P2",
        "id": "cpd23761",
        "inchikey": "UFDVBOLRIAJRHF-ZSSIDFSASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 671.0,
        "name": "GDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.15;1:24:12.07;1:26:10.15;1:30:14.03;1:32:12.59;1:34:3.18;1:37:1.74",
        "pkb": "1:25:-0.36;1:30:-3.67;1:32:-3.85",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diacetamido-2,4,6-trideoxy-D-mannopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Diacetamido-2,4,6-trideoxy-D-mannopyranose; 2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose; 2,4-diacetamido-2,4,6-trideoxy-D-mannopyranose; 2,4-diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose",
            "KEGG: C20424",
            "MetaCyc: CPD-13165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.66,
        "deltagerr": 1.01,
        "formula": "C10H18N2O5",
        "id": "cpd23762",
        "inchikey": "NRXWTRNYICXMBF-UBUKNDCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "2,4-diacetamido-2,4,6-trideoxy-D-mannopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:11.66;1:6:13.52;1:9:14.06;1:12:13.05",
        "pkb": "1:1:-4.23;1:4:-4.65;1:9:-3.35;1:14:-1.77;1:17:-1.14",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-nonulopyranosonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-nonulopyranosonate; 5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-nonulopyranosonic acid; Leg5Ac7Ac; N, N'-diacetyllegionaminate; N, N'-diacetyllegionaminic acid; N,N'-Diacetyllegionaminate; legionaminate; legionaminic acid",
            "KEGG: C20418",
            "MetaCyc: CPD-13166"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.71,
        "deltagerr": 1.04,
        "formula": "C13H21N2O8",
        "id": "cpd23763",
        "inchikey": "ZJOSXOOPEBJBMC-DAJNMGJPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-nonulopyranosonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.88;1:9:13.38;1:11:14.32;1:14:11.11;1:16:14.97;1:19:3.16",
        "pkb": "1:11:-3.10;1:14:-5.17;1:16:-2.88;1:18:-1.64;1:23:-1.04",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@H](NC(C)=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-legionaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-N,N'-diacetyllegionaminate; CMP-N,N'-diacetyllegionaminic acid; CMP-legionaminate; CMP-legionaminic acid",
            "KEGG: C20419",
            "MetaCyc: CPD-13167"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -568.4,
        "deltagerr": 3.26,
        "formula": "C22H32N5O15P",
        "id": "cpd23764",
        "inchikey": "XTZJKGIMUFZFBV-QBAABWDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.0,
        "name": "CMP-legionaminate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.28;1:16:13.94;1:20:1.41;1:26:12.85;1:29:12.33;1:31:14.53;1:42:3.02",
        "pkb": "1:10:4.15;1:15:-3.79;1:16:-3.66;1:31:-3.10",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](NC(C)=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-2-cyclohexen-one-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-2-cyclohexen-one-carboxylate; 6-hydroxy-2-cyclohexen-one-carboxylic acid; HCC",
            "AraCyc: CPD-13172",
            "CornCyc: CPD-13172",
            "MetaCyc: CPD-13172",
            "PlantCyc: CPD-13172",
            "PoplarCyc: CPD-13172"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.42,
        "deltagerr": 1.83,
        "formula": "C7H7O4",
        "id": "cpd23765",
        "inchikey": "WEZWWZKUBQCMBL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "6-hydroxy-2-cyclohexen-one-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.37;1:11:11.84",
        "pkb": "1:8:-8.30;1:11:-4.84",
        "smiles": "O=C([O-])C1(O)C=CCCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl; salicortin",
            "MetaCyc: CPD-13173",
            "PlantCyc: CPD-13173",
            "PoplarCyc: CPD-13173"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.75,
        "deltagerr": 1.93,
        "formula": "C20H24O10",
        "id": "cpd23766",
        "inchikey": "CZDNLUMNELLDDD-UMMHHTIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.91;1:21:15.03;1:23:13.20;1:24:14.42;1:25:12.21;1:27:10.32",
        "pkb": "1:21:-2.98;1:23:-3.65;1:24:-3.68;1:25:-3.95;1:27:-4.84;1:29:-5.37;1:30:-4.30",
        "smiles": "O=C1CCC=CC1(O)C(=O)OCc1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester; acylsaligenin; salicyl-6-hydroxy-2-cyclohexene-on-oyl; salicyl-HCH",
            "AraCyc: CPD-13174",
            "CornCyc: CPD-13174",
            "MetaCyc: CPD-13174",
            "PlantCyc: CPD-13174",
            "PoplarCyc: CPD-13174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.88,
        "deltagerr": 2.18,
        "formula": "C14H14O5",
        "id": "cpd23767",
        "inchikey": "WYYMYYOXCOEMCU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.91;1:15:9.09;1:18:10.35",
        "pkb": "1:15:-6.05;1:16:-8.62;1:17:-7.51;1:18:-4.84",
        "smiles": "O=C1CCC=CC1(O)C(=O)OCc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzyl-6-hydroxy-2-cyclohexene-on-oyl",
        "abstract_compound": null,
        "aliases": [
            "Name: benzyl-6-hydroxy-2-cyclohexene-on-oyl; benzyl-HCH",
            "AraCyc: CPD-13175",
            "CornCyc: CPD-13175",
            "MetaCyc: CPD-13175",
            "PlantCyc: CPD-13175",
            "PoplarCyc: CPD-13175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.38,
        "deltagerr": 2.03,
        "formula": "C14H14O4",
        "id": "cpd23768",
        "inchikey": "ILTCAPLRBIEGDX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "benzyl-6-hydroxy-2-cyclohexene-on-oyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.91;1:17:10.32",
        "pkb": "1:15:-8.62;1:16:-7.51;1:17:-4.84",
        "smiles": "O=C1CCC=CC1(O)C(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-androstanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-androstanediol; 5-alpha-androstan-3alpha,17beta-diol",
            "MetaCyc: CPD-13179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.38,
        "deltagerr": 7.19,
        "formula": "C19H32O2",
        "id": "cpd23769",
        "inchikey": "CBMYJHIOYJEBSB-KHOSGYARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "3alpha-androstanediol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.30;1:21:19.38",
        "pkb": "1:20:-1.48;1:21:-0.76",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,5R,10S,12R,14R,15S,16S)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one; (3S,5R,10S,12R,14R,15S,16S)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one",
            "MetaCyc: CPD-13184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 236.49,
        "deltagerr": 1.37,
        "formula": "C22H44O6",
        "id": "cpd23770",
        "inchikey": "NYWGYGGFNSPMLY-GXKXQWPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "(3S,5R,10S,12R,14R,15S,16S)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.71;1:24:18.80;1:25:15.55;1:26:13.19;1:27:14.97;1:28:13.88",
        "pkb": "1:23:-7.88;1:24:-1.14;1:25:-2.73;1:26:-3.53;1:27:-3.15;1:28:-3.25",
        "smiles": "CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-13198",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-13198",
            "AraCyc: CPD-13198",
            "CornCyc: CPD-13198",
            "MetaCyc: CPD-13198",
            "PlantCyc: CPD-13198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23771",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-13198",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-cellobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-cellobioside; p-nitrophenyl-beta-D-cellobioside",
            "MetaCyc: CPD-13199",
            "PlantCyc: CPD-13199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H25NO13",
        "id": "cpd23772",
        "inchikey": "IAYJZWFYUSNIPN-KFRZSCGFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "4-nitrophenyl-beta-D-cellobioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.19;1:21:14.72;1:22:13.16;1:23:14.32;1:24:13.80;1:25:12.48;1:26:11.93",
        "pkb": "1:20:-2.98;1:21:-2.98;1:22:-3.65;1:23:-3.68;1:24:-3.69;1:25:-3.95;1:26:-3.95;1:30:-4.39",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Avicel",
        "abstract_compound": null,
        "aliases": [
            "Name: Avicel; avicel",
            "MetaCyc: CPD-13204"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23773",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Avicel",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "barley beta-glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: barley beta-glucan",
            "MetaCyc: CPD-13207",
            "PlantCyc: CPD-13207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23774",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "barley beta-glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acid-swollen cellulose",
        "abstract_compound": null,
        "aliases": [
            "Name: acid-swollen cellulose",
            "MetaCyc: CPD-13208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23775",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "acid-swollen cellulose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-xylopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-xylopyranoside; p-nitrophenyl-beta-D-xylopyranoside; p-nitrophenyl-xyloside",
            "MetaCyc: CPD-13210",
            "PlantCyc: CPD-13210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13NO7",
        "id": "cpd23776",
        "inchikey": "MLJYKRYCCUGBBV-YTWAJWBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.0,
        "name": "4-nitrophenyl-beta-D-xylopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:13.40;1:14:14.82;1:15:12.24",
        "pkb": "1:13:-3.53;1:14:-3.67;1:15:-3.95;1:18:-4.27;1:19:-5.37",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-glucopyranoside; 4-nitrophenyl-beta-D-glucoside; p-nitrophenyl-beta-D-glucopyranoside; p-nitrophenyl-beta-D-glucoside; pNPG; pNPbetaGlu",
            "MetaCyc: CPD-13211",
            "PlantCyc: CPD-13211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd23777",
        "inchikey": "IFBHRQDFSNCLOZ-RMPHRYRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "4-nitrophenyl-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.03;1:15:13.20;1:16:14.42;1:17:12.20",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:20:-5.39;1:21:-4.31",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylumbeiliferyl-beta-D-cellobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylumbeiliferyl-beta-D-cellobioside; 4-methylumbelliferyl-beta-D-cellobioside; MUC",
            "MetaCyc: CPD-13212",
            "PlantCyc: CPD-13212"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -384.04,
        "deltagerr": 3.5,
        "formula": "C22H28O13",
        "id": "cpd23778",
        "inchikey": "PRTGXBPFDYMIJH-MKQZUAMYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "4-methylumbeiliferyl-beta-D-cellobioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.19;1:24:14.72;1:26:13.16;1:27:14.32;1:28:13.80;1:29:12.48;1:30:11.93",
        "pkb": "1:23:-2.98;1:24:-2.98;1:26:-3.65;1:27:-3.68;1:28:-3.69;1:29:-3.95;1:30:-3.95;1:33:-4.39",
        "smiles": "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-xylobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-xylobioside; p-nitrophenyl-beta-D-xylobioside",
            "MetaCyc: CPD-13214",
            "PlantCyc: CPD-13214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21NO11",
        "id": "cpd23779",
        "inchikey": "LPCFVCUKBNKNBF-DDJMUGOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.0,
        "name": "4-nitrophenyl-beta-D-xylobioside",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.32;1:19:14.87;1:20:13.97;1:21:12.52;1:22:11.96",
        "pkb": "1:18:-3.53;1:19:-3.67;1:20:-3.68;1:21:-3.95;1:22:-3.95;1:25:-4.45;1:26:-3.89;1:28:-5.07",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xylotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4)-beta-xylotriose; xylotriose",
            "MetaCyc: CPD-13215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -173.25,
        "deltagerr": 1.15,
        "formula": "C15H26O13",
        "id": "cpd23780",
        "inchikey": "JCSJTDYCNQHPRJ-MMDFAQQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "xylotriose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.98;1:17:14.37;1:18:12.91;1:19:13.88;1:20:13.39;1:21:12.44;1:22:11.98;1:23:11.23",
        "pkb": "1:16:-3.53;1:17:-3.67;1:18:-3.68;1:19:-3.68;1:20:-3.94;1:21:-3.95;1:22:-3.95;1:23:-4.39",
        "smiles": "O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xylotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4)-beta-xylotetraose; xylotetraose",
            "MetaCyc: CPD-13216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -540.84,
        "deltagerr": 5.39,
        "formula": "C20H34O17",
        "id": "cpd23781",
        "inchikey": "KPTPSLHFVHXOBZ-SVRBUABSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "xylotetraose",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.56;1:24:14.06;1:25:13.62;1:26:13.06;1:27:12.63;1:28:12.27;1:29:11.87;1:30:11.20",
        "pkb": "1:23:-3.68;1:24:-3.68;1:25:-3.68;1:26:-3.94;1:27:-3.95;1:28:-3.95;1:29:-3.95;1:30:-4.39",
        "smiles": "O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-penten-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-penten-3-one; 1-pentene-3-one; 4-penten-3-one; ethylvinyl ketone; pent-1-en-3-one; pentenone",
            "AraCyc: CPD-13218",
            "CornCyc: CPD-13218",
            "MetaCyc: CPD-13218",
            "PlantCyc: CPD-13218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.1,
        "deltagerr": 0.53,
        "formula": "C5H8O",
        "id": "cpd23782",
        "inchikey": "JLIDVCMBCGBIEY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "1-penten-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.74",
        "smiles": "C=CC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-pentan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-pentan-3-one; 3-pentanone; diethyl ketone; diethylcetone; dimethylacetone; ethyl ketone; pentan-3-one",
            "AraCyc: CPD-13220",
            "CornCyc: CPD-13220",
            "MetaCyc: CPD-13220",
            "PlantCyc: CPD-13220"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.49,
        "deltagerr": 0.36,
        "formula": "C5H10O",
        "id": "cpd23783",
        "inchikey": "FDPIMTJIUBPUKL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "1-pentan-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.33",
        "smiles": "CCC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-hexen-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-hexen-4-one; (E)-2-hexene-4-one; (E)-4-hexen-3-one; (E)-hex-4-en-3-one; 4-hexen-3-one, (4E)-; trans-4-hexen-3-one; trans-4-hexene-3-one",
            "AraCyc: CPD-13222",
            "CornCyc: CPD-13222",
            "MetaCyc: CPD-13222",
            "PlantCyc: CPD-13222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.66,
        "deltagerr": 0.54,
        "formula": "C6H10O",
        "id": "cpd23784",
        "inchikey": "FEWIGMWODIRUJM-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "(E)-2-hexen-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.53",
        "smiles": "C/C=C/C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hexanone; 3-oxohexane; ethyl propyl ketone; hexan-3-one",
            "AraCyc: CPD-13223",
            "CornCyc: CPD-13223",
            "MetaCyc: CPD-13223",
            "PlantCyc: CPD-13223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.65,
        "deltagerr": 0.43,
        "formula": "C6H12O",
        "id": "cpd23785",
        "inchikey": "PFCHFHIRKBAQGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "3-hexanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.34",
        "smiles": "CCCC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-chitobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-chitobiose; p-nitrophenyl-chitobiose; pNP-chitobiose",
            "MetaCyc: CPD-13225",
            "PlantCyc: CPD-13225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31N3O13",
        "id": "cpd23786",
        "inchikey": "HWBFEVWOQMUQIE-MVEDJEFUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 545.0,
        "name": "4-nitrophenyl-chitobiose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:12.15;1:24:11.65;1:26:15.06;1:27:14.57;1:30:13.41;1:31:14.11;1:32:12.84",
        "pkb": "1:26:-2.98;1:27:-2.98;1:28:-1.57;1:30:-3.63;1:31:-3.52;1:32:-3.53",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-chitotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-chitotriose; p-nitrophenyl-chitotriose; pNP-chitotriose",
            "MetaCyc: CPD-13226",
            "PlantCyc: CPD-13226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H44N4O18",
        "id": "cpd23787",
        "inchikey": "UWYYAJFSFHIFNY-WPSUWJFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "4-nitrophenyl-chitotriose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:12.34;1:32:11.53;1:33:11.97;1:36:14.26;1:41:12.81;1:42:13.64;1:43:13.22;1:44:14.82",
        "pkb": "1:36:-2.98;1:41:-3.63;1:42:-3.52;1:43:-3.53;1:44:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chitotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N',N''-triacetylchitotriose; chitotriose; triacetylchitotriose",
            "AraCyc: CPD-13227",
            "CornCyc: CPD-13227",
            "MetaCyc: CPD-13227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -518.29,
        "deltagerr": 4.84,
        "formula": "C24H41N3O16",
        "id": "cpd23788",
        "inchikey": "WZZVUHWLNMNWLW-MEWKLCDLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "chitotriose",
        "notes": [
            "GC"
        ],
        "pka": "1:25:12.35;1:26:11.96;1:27:12.74;1:34:13.09;1:35:14.48;1:36:13.81;1:37:13.42;1:38:11.41",
        "pkb": "1:34:-3.63;1:35:-3.52;1:36:-3.52;1:37:-3.52;1:38:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-penten-1-al",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-penten-1-al; (E)-2-pentenal; (E)-3-ethyl-2-propenal; (E)-3-ethylacrolein; (E)-pent-2-en-1-al; trans-2-pentenal",
            "AraCyc: CPD-13228",
            "CornCyc: CPD-13228",
            "MetaCyc: CPD-13228",
            "PlantCyc: CPD-13228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.89,
        "deltagerr": 0.44,
        "formula": "C5H8O",
        "id": "cpd23789",
        "inchikey": "DTCCTIQRPGSLPT-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0,
        "name": "(E)-2-penten-1-al",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.18",
        "smiles": "CC/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-pentenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-pentenol; (E)-pent-2-en-1-ol; trans-2-penten-1-ol; trans-2-pentenol",
            "AraCyc: CPD-13229",
            "CornCyc: CPD-13229",
            "MetaCyc: CPD-13229",
            "PlantCyc: CPD-13229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.26,
        "deltagerr": 0.38,
        "formula": "C5H10O",
        "id": "cpd23790",
        "inchikey": "BTSIZIIPFNVMHF-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "(E)-2-pentenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.08",
        "pkb": "1:6:-2.33",
        "smiles": "CC/C=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-2-buten-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2-buten-1-ol; (Z)-but-2-enol; (cis)-2-buten-1-ol; (cis)-2-butenol; (cis)-2-butenyl alcohol; (cis)-but-2-enol; (cis)-crotyl alcohol",
            "MetaCyc: CPD-13230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.1,
        "deltagerr": 0.33,
        "formula": "C4H8O",
        "id": "cpd23791",
        "inchikey": "WCASXYBKJHWFMY-IHWYPQMZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "(Z)-2-buten-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.22",
        "pkb": "1:5:-2.27",
        "smiles": "C/C=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-cellotrioside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-cellotrioside; p-nitrophenyl-beta-D-cellotrioside",
            "MetaCyc: CPD-13232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35NO18",
        "id": "cpd23792",
        "inchikey": "BETIRLUWOMCBBJ-ZENQEEDISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 625.0,
        "name": "4-nitrophenyl-beta-D-cellotrioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:14.53;1:29:13.15;1:30:14.07;1:31:15.04;1:32:13.65;1:33:12.63;1:34:11.77;1:35:12.23",
        "pkb": "1:27:-2.98;1:29:-3.65;1:30:-3.68;1:31:-3.69;1:32:-3.69;1:33:-3.95;1:34:-3.95;1:35:-3.95",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-cellotetraoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-cellotetraoside; p-nitrophenyl-beta-D-cellotetraoside",
            "MetaCyc: CPD-13233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H45NO23",
        "id": "cpd23793",
        "inchikey": "NPSLEEASXYBLOE-HGEVGGQQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.0,
        "name": "4-nitrophenyl-beta-D-cellotetraoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:14.50;1:38:13.37;1:39:14.08;1:40:13.74;1:41:12.80;1:42:11.67;1:43:12.43;1:44:12.09",
        "pkb": "1:37:-3.68;1:38:-3.69;1:39:-3.69;1:40:-3.69;1:41:-3.95;1:42:-3.95;1:43:-3.95;1:44:-3.95",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-cellopentaoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-cellopentaoside; p-nitrophenyl-beta-D-cellopentaoside",
            "MetaCyc: CPD-13234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H55NO28",
        "id": "cpd23794",
        "inchikey": "YXGBAQKCCMQLGH-WCHBJHFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 949.0,
        "name": "4-nitrophenyl-beta-D-cellopentaoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:13.92;1:47:13.50;1:48:14.38;1:49:12.01;1:50:12.30;1:51:11.61;1:52:12.59;1:53:12.93",
        "pkb": "1:45:-3.69;1:47:-3.69;1:48:-3.69;1:49:-3.95;1:50:-3.95;1:51:-3.95;1:52:-3.95;1:53:-3.95",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-geranyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-geranyl phosphate; 2,6-octadien-1-ol, 3,7-dimethyl-, 1-(dihydrogen phosphate), (2E)-; geranyl monophosphate; geranyl-PP; geranyl-monophosphate; geranyl-phosphate; trans-geranyl phosphate",
            "AraCyc: CPD-13243",
            "DF_Athaliana: GERANYL-PP",
            "MetaCyc: CPD-13243",
            "PlantCyc: CPD-13243",
            "TS_Athaliana: met844_c; met844_p; met844_r"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -29.56,
        "deltagerr": 1.12,
        "formula": "C10H17O4P",
        "id": "cpd23795",
        "inchikey": "FFOWJDCTFSWUMJ-JXMROGBWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "(E)-geranyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.79;1:12:6.81",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chlorohydroxyquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chlorohydroxyquinone",
            "MetaCyc: CPD-13247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.26,
        "deltagerr": 1.78,
        "formula": "C6H2ClO3",
        "id": "cpd23796",
        "inchikey": "QDGSLISDGXAGPR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "5-chlorohydroxyquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:4.72",
        "pkb": "1:10:-5.66",
        "smiles": "O=C1C=C(Cl)C(=O)C=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "artemisinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Artemisinate; Artemisinic acid; artemisinate; artemisinic acid",
            "KEGG: C20309",
            "MetaCyc: CPD-13248"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.62,
        "deltagerr": 2.04,
        "formula": "C15H21O2",
        "id": "cpd23797",
        "inchikey": "PLQMEXSCSAIXGB-SAXRGWBVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "artemisinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:4.84",
        "pkb": "",
        "smiles": "C=C(C(=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "soyasapogenol-2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: soyasapogenol-2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one; soyasapogenol-DDMP",
            "MetaCyc: CPD-13250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.07,
        "deltagerr": 12.77,
        "formula": "C36H56O6",
        "id": "cpd23798",
        "inchikey": "BYNMWRSQUIGRPW-KVMHCKHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.0,
        "name": "soyasapogenol-2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:19.98;1:37:15.27;1:39:14.49;1:40:8.13",
        "pkb": "1:37:-2.79;1:38:-7.76;1:39:-2.96;1:40:-4.17;1:41:-5.13;1:42:-4.26",
        "smiles": "CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5[C@@]6(C)CCC(O)[C@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-homoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-homoleucine",
            "MetaCyc: CPD-13259"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.09,
        "deltagerr": 0.48,
        "formula": "C7H15NO2",
        "id": "cpd23799",
        "inchikey": "MLYMSIKVLAPCAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "beta-homoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.45",
        "pkb": "1:8:10.54",
        "smiles": "CC(C)CC([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-homovaline-beta-homoalanine-beta-homoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-homovaline-beta-homoalanine-beta-homoleucine",
            "MetaCyc: CPD-13260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.33,
        "deltagerr": 1.37,
        "formula": "C17H33N3O4",
        "id": "cpd23800",
        "inchikey": "IUVBKBWWRUPUTB-MELADBBJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "beta-homovaline-beta-homoalanine-beta-homoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.64;1:20:16.18;1:23:4.15",
        "pkb": "1:18:9.42;1:21:-1.23;1:22:-1.86",
        "smiles": "CC(C)C[C@@H](CC(=O)[O-])NC(=O)C[C@H](C)NC(=O)C[C@@H]([NH3+])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-homoalanine-beta-homoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-beta-homoalanyl-L-beta-homoleucine; beta-homoalanine-beta-homoleucine",
            "MetaCyc: CPD-13261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.87,
        "deltagerr": 0.82,
        "formula": "C11H22N2O3",
        "id": "cpd23801",
        "inchikey": "YVNOSMHDDYFOEO-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "beta-homoalanine-beta-homoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.99;1:15:4.52",
        "pkb": "1:12:9.35;1:14:-1.81",
        "smiles": "CC(C)C[C@@H](CC(=O)[O-])NC(=O)C[C@H](C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol; pyruvoylated xanthan monomer",
            "MetaCyc: CPD-13262"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1064.9,
        "deltagerr": 10.25,
        "formula": "C88H138O35P2",
        "id": "cpd23802",
        "inchikey": "UAHPPUFRFPMDJL-UDHJMYSOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1820.0,
        "name": "4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:80:11.89;1:99:19.52;1:100:12.37;1:101:12.84;1:103:3.53;1:104:3.04;1:107:2.55;1:109:1.68",
        "pkb": "1:99:-3.95;1:100:-3.96;1:101:-3.95",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@@H]5COC(C)(C(=O)[O-])O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-acoradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-acoradiene",
            "MetaCyc: CPD-13268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 3.5,
        "formula": "C15H24",
        "id": "cpd23803",
        "inchikey": "DVBSKQAFCDJNSL-QLFBSQMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-acoradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC[C@@H](C)[C@]12CC=C(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-epi-alpha-acoradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-epi-alpha-acoradiene",
            "MetaCyc: CPD-13269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 3.5,
        "formula": "C15H24",
        "id": "cpd23804",
        "inchikey": "DVBSKQAFCDJNSL-RBSFLKMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "4-epi-alpha-acoradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1CC[C@@H](C)[C@]12CC=C(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epi-alpha-bisabolol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-epi-alpha-Bisabolol; (+)-epi-alpha-bisabolol; (2S)-6-Methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol; epi-alpha-bisabolol",
            "KEGG: C20479",
            "MetaCyc: CPD-13270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 255.53,
        "deltagerr": 1.86,
        "formula": "C15H26O",
        "id": "cpd23805",
        "inchikey": "RGZSQWQPBWRIAQ-GJZGRUSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "epi-alpha-bisabolol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-0.47",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-4-epieremophilene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-4-epieremophilene",
            "MetaCyc: CPD-13271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.15,
        "deltagerr": 3.59,
        "formula": "C15H24",
        "id": "cpd23806",
        "inchikey": "QEBNYNLSCGVZOH-UMVBOHGHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-4-epieremophilene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D:C-friedoolean-8-en-3beta-ol-29-oic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: D:C-friedoolean-8-en-3beta-ol-29-oic acid; bryonolate; bryonolic acid",
            "MetaCyc: CPD-13275"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.95,
        "deltagerr": 12.7,
        "formula": "C30H47O3",
        "id": "cpd23807",
        "inchikey": "BHVJSLPLFOAMEV-UHIFYLTQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "D:C-friedoolean-8-en-3beta-ol-29-oic acid",
        "notes": [
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        ],
        "pka": "1:31:19.55;1:32:4.62",
        "pkb": "1:31:-0.81",
        "smiles": "CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@](C)(C(=O)[O-])C[C@H]2[C@]1(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tirucalla-7,24-diene-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: tirucalla-7,24-diene-3beta-ol",
            "MetaCyc: CPD-13276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.92,
        "deltagerr": 9.5,
        "formula": "C30H50O",
        "id": "cpd23808",
        "inchikey": "DICCPNLDOZNSML-ZVSNHUJDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "tirucalla-7,24-diene-3beta-ol",
        "notes": [
            "GC",
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        ],
        "pka": "1:31:19.55",
        "pkb": "1:31:-0.81",
        "smiles": "CC(C)=CCC[C@H](C)C1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tirucallol",
        "abstract_compound": null,
        "aliases": [
            "Name: tirucallol",
            "MetaCyc: CPD-13277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.74,
        "deltagerr": 9.58,
        "formula": "C30H50O",
        "id": "cpd23809",
        "inchikey": "CAHGCLMLTWQZNJ-HGKXYCPESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "tirucallol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.55",
        "pkb": "1:31:-0.81",
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        "source": "Primary Database"
    },
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        "abbreviation": "isotirucallol",
        "abstract_compound": null,
        "aliases": [
            "Name: isotirucallol",
            "MetaCyc: CPD-13278"
        ],
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        "comprised_of": null,
        "deltag": 25.5,
        "deltagerr": 9.55,
        "formula": "C30H50O",
        "id": "cpd23810",
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        "pka": "1:31:19.49",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "butyrospermol",
        "abstract_compound": null,
        "aliases": [
            "Name: butyrospermol",
            "MetaCyc: CPD-13279"
        ],
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        "comprised_of": null,
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        "deltagerr": 9.5,
        "formula": "C30H50O",
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        "inchikey": "DICCPNLDOZNSML-DNHVLNGWSA-N",
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        "name": "butyrospermol",
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        "pka": "1:31:19.55",
        "pkb": "1:31:-0.81",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "13betaH-malabarica-14(27),17,21-trien-3beta-ol",
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        "aliases": [
            "Name: 13betaH-malabarica-14(27),17,21-trien-3beta-ol",
            "MetaCyc: CPD-13280"
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        "comprised_of": null,
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        "deltagerr": 6.65,
        "formula": "C30H50O",
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        "linked_compound": null,
        "mass": 426.0,
        "name": "13betaH-malabarica-14(27),17,21-trien-3beta-ol",
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        "pka": "1:31:19.49",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dammara-20,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: dammara-20,24-dien-3beta-ol",
            "MetaCyc: CPD-13281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.68,
        "deltagerr": 9.68,
        "formula": "C30H50O",
        "id": "cpd23813",
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        "mass": 426.0,
        "name": "dammara-20,24-dien-3beta-ol",
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        "pka": "1:31:19.49",
        "pkb": "1:31:-0.84",
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        "source": "Primary Database"
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        "abbreviation": "fumigacin",
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        "aliases": [
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            "MetaCyc: CPD-13284"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -209.55,
        "deltagerr": 9.84,
        "formula": "C33H43O8",
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        "linked_compound": null,
        "mass": 568.0,
        "name": "fumigacin",
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        "pka": "1:28:17.83;1:38:4.29",
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    {
        "abbreviation": "achilleol A",
        "abstract_compound": null,
        "aliases": [
            "Name: achilleol A",
            "MetaCyc: CPD-13286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 572.64,
        "deltagerr": 3.17,
        "formula": "C30H50O",
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        "mass": 426.0,
        "name": "achilleol A",
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        "pka": "1:31:19.58",
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        "source": "Primary Database"
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    {
        "abbreviation": "3',4',5',6-tetrahydroxyaurone",
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        "aliases": [
            "Name: 3',4',5',6-tetrahydroxyaurone",
            "MetaCyc: CPD-13288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -122.78,
        "deltagerr": 3.26,
        "formula": "C15H10O6",
        "id": "cpd23816",
        "inchikey": "SBVOOJGJEOGEBY-ACAGNQJTSA-N",
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        "mass": 286.0,
        "name": "3',4',5',6-tetrahydroxyaurone",
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        "pka": "1:16:7.58;1:17:11.36;1:18:14.05;1:20:8.45",
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        "smiles": "O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21",
        "source": "Primary Database"
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    {
        "abbreviation": "(1,3)-beta-xylobiose",
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        "aliases": [
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            "MetaCyc: CPD-13290"
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        "comprised_of": null,
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        "mass": 282.0,
        "name": "(1,3)-beta-xylobiose",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(1,3)-beta-xylotriose",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-13291"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -173.25,
        "deltagerr": 1.15,
        "formula": "C15H26O13",
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        "inchikey": "WKSXOLNEYANUQB-KWGKWNPMSA-N",
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        "linked_compound": null,
        "mass": 414.0,
        "name": "(1,3)-beta-xylotriose",
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        "pka": "1:16:13.58;1:17:13.25;1:18:14.87;1:19:13.98;1:20:12.46;1:21:12.90;1:22:12.00;1:23:11.23",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(1,3)-beta-xylotetraose",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-13292"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -217.62,
        "deltagerr": 1.59,
        "formula": "C20H34O17",
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        "linked_compound": null,
        "mass": 546.0,
        "name": "(1,3)-beta-xylotetraose",
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        "pka": "1:23:14.20;1:24:13.73;1:25:13.38;1:26:12.64;1:27:13.03;1:28:12.28;1:29:11.89;1:30:11.20",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "p-nitrophenyl-alpha-L-arabinofuranoside",
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        "aliases": [
            "Name: 4-nitrophenyl-alpha-L-arabinofuranoside; PNP-alpha-L-arabinofuranoside; p-nitrophenyl-alpha-L-arabinofuranoside; pNPalphaAraf",
            "MetaCyc: CPD-13294"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 271.0,
        "name": "p-nitrophenyl-alpha-L-arabinofuranoside",
        "notes": [
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        "pka": "1:13:14.77;1:14:13.83;1:15:12.26",
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        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-arabinobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: (1->5)-alpha-L-arabinobiose; L-arabinobiose; alpha-1,5-L-Arabinobiose",
            "KEGG: C20570",
            "MetaCyc: CPD-13295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.77,
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        "id": "cpd23821",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "L-arabinobiose",
        "notes": [
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        "pka": "1:7:12.95;1:8:13.75;1:9:11.26;1:17:12.23;1:18:14.31;1:19:14.90",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "L-arabinotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: (1->5)-alpha-L-arabinotriose; L-arabinotriose; alpha-1,5-L-Arabinotriose",
            "KEGG: C20571",
            "MetaCyc: CPD-13296"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -175.63,
        "deltagerr": 1.06,
        "formula": "C15H26O13",
        "id": "cpd23822",
        "inchikey": "OUGBMVAQMSBUQH-AVVLTFFASA-N",
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        "linked_compound": null,
        "mass": 414.0,
        "name": "L-arabinotriose",
        "notes": [
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        "pka": "1:7:11.99;1:8:13.99;1:9:14.41;1:16:13.58;1:17:12.98;1:18:11.22;1:26:12.46;1:27:14.94",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylindole",
            "MetaCyc: CPD-13298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.44,
        "deltagerr": 1.05,
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        "linked_compound": null,
        "mass": 131.0,
        "name": "2-methylindole",
        "notes": [
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        "pka": "1:10:16.62",
        "pkb": "",
        "smiles": "Cc1cc2ccccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2H-pyrrole",
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        "aliases": [
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            "MetaCyc: CPD-13301"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 27.64,
        "deltagerr": 1.56,
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        "inchikey": "JZIBVTUXIVIFGC-UHFFFAOYSA-O",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 67.0,
        "name": "2H-pyrrole",
        "notes": [
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        "pka": "1:4:14.16",
        "pkb": "1:5:9.18",
        "smiles": "C1=CC[NH+]=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3H-pyrrole",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-13302"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 32.93,
        "deltagerr": 1.38,
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        "mass": 67.0,
        "name": "3H-pyrrole",
        "notes": [
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        "pkb": "1:5:10.19",
        "smiles": "C1=C[NH+]=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PR-imine",
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        "aliases": [
            "Name: PR-imine; Penicillium roqueforti imine",
            "MetaCyc: CPD-13304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 319.0,
        "name": "PR-imine",
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        "pka": "1:14:16.68;1:20:11.50",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(6R,10R,14E,18E,23R,27R)-2,6,10-octamethyldotriaconta-14,18-diene",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-13313"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 857.47,
        "deltagerr": 3.49,
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        "mass": 558.0,
        "name": "(6R,10R,14E,18E,23R,27R)-2,6,10-octamethyldotriaconta-14,18-diene",
        "notes": [
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            "EQU"
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        "pka": "",
        "pkb": "",
        "smiles": "C/C(=C\\CC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrocurcumin",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrocurcumin",
            "EcoCyc: CPD-13314",
            "MetaCyc: CPD-13314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -89.17,
        "deltagerr": 2.57,
        "formula": "C21H22O6",
        "id": "cpd23828",
        "inchikey": "BWHPKBOLJFNCPW-YJNULWIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "dihydrocurcumin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:8.87;1:24:9.69;1:25:10.37",
        "pkb": "1:22:-5.41;1:23:-5.79;1:24:-5.49;1:25:-5.10;1:26:-5.10;1:27:-4.56",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrocurcumin",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydrocurcumin",
            "EcoCyc: CPD-13315",
            "MetaCyc: CPD-13315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.89,
        "deltagerr": 2.35,
        "formula": "C21H24O6",
        "id": "cpd23829",
        "inchikey": "PNTMRHGYQCMNCZ-SSZFMOIBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "tetrahydrocurcumin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:8.89;1:24:10.55;1:25:9.97",
        "pkb": "1:22:-5.44;1:23:-5.85;1:24:-5.06;1:25:-5.10;1:26:-4.56;1:27:-5.11",
        "smiles": "COc1cc(CCC(=O)/C=C(\\O)CCc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-diamino-4-hydroxy-5-formamidopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-diamino-4-hydroxy-5-formamidopyrimidine",
            "AraCyc: CPD-13317",
            "CornCyc: CPD-13317",
            "MetaCyc: CPD-13317",
            "SoyCyc: CPD-13317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.64,
        "deltagerr": 1.68,
        "formula": "C5H7N5O2",
        "id": "cpd23830",
        "inchikey": "GIMRVVLNBSNCLO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "2,6-diamino-4-hydroxy-5-formamidopyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:12.52;1:7:18.82;1:8:11.50",
        "pkb": "1:9:6.30;1:10:0.16;1:11:-2.93",
        "smiles": "NC1=NC(=O)C(NC=O)C(N)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-3-octen-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-3-octen-2-one; 3-octen-2-one; trans-3-octen-2-one",
            "EcoCyc: CPD-13321",
            "MetaCyc: CPD-13321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.98,
        "deltagerr": 0.65,
        "formula": "C8H14O",
        "id": "cpd23831",
        "inchikey": "ZCFOBLITZWHNNC-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "(3E)-3-octen-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.85",
        "pkb": "1:9:-4.57",
        "smiles": "CCCC/C=C/C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-3-hepten-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-3-hepten-2-one; (E)-hept-3-en-2-one; 3-hepten-2-one; butylideneacetone; hept-3-en-2-one; methyl pentenyl ketone",
            "EcoCyc: CPD-13322",
            "MetaCyc: CPD-13322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.82,
        "deltagerr": 0.59,
        "formula": "C7H12O",
        "id": "cpd23832",
        "inchikey": "JHHZQADGLDKIPM-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "(3E)-3-hepten-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.85",
        "pkb": "1:8:-4.56",
        "smiles": "CCC/C=C/C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-oct-2-enal",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-oct-2-enal; 2-octenal; 2-octenel; trans-2-octen-1-al; trans-2-octenal",
            "EcoCyc: CPD-13323",
            "MetaCyc: CPD-13323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 131.37,
        "deltagerr": 0.64,
        "formula": "C8H14O",
        "id": "cpd23833",
        "inchikey": "LVBXEMGDVWVTGY-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "(E)-oct-2-enal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.20",
        "smiles": "CCCCC/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-amino-6-deoxyfutalosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Amino-6-deoxyfutalosine; 6-amino-6-deoxyfutalosine; aminodeoxyfutalosinate",
            "KEGG: C20773",
            "MetaCyc: CPD-13324"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 95.43,
        "deltagerr": 1.0,
        "formula": "C19H18N5O6",
        "id": "cpd23834",
        "inchikey": "JSTYUEOJPRFLHR-SCFUHWHPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.0,
        "name": "6-amino-6-deoxyfutalosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.48;1:16:18.54;1:17:14.03;1:19:16.13;1:28:4.23",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:3.62;1:16:-6.38;1:17:-3.64",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)c2cccc(C(=O)[O-])c2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lycopanerols",
        "abstract_compound": null,
        "aliases": [
            "Name: lycopanerols",
            "MetaCyc: CPD-13327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23835",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "lycopanerols",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'-hydroxyferuloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'-hydroxyferuloyl-CoA",
            "AraCyc: CPD-13328",
            "MetaCyc: CPD-13328",
            "PlantCyc: CPD-13328",
            "TS_Athaliana: met715_r; met715_x"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -471.47,
        "deltagerr": 2.46,
        "formula": "C31H40N7O20P3S",
        "id": "cpd23836",
        "inchikey": "NWKKCROQKYNXQZ-GVNCYCPWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 959.0,
        "name": "6'-hydroxyferuloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:9.53;1:40:10.87;1:46:0.92;1:48:5.94;1:49:0.82;1:51:3.27",
        "pkb": "1:35:4.89;1:36:-3.39;1:39:-5.68;1:40:-4.79",
        "smiles": "COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-hydroxyhexa-2,4-dienedioate; (2Z,4E)-2-hydroxymuconate; gamma-oxalocrotonate (misleading)",
            "MetaCyc: CPD-13339"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.22,
        "deltagerr": 0.5,
        "formula": "C6H4O5",
        "id": "cpd23837",
        "inchikey": "JBEBGTMCZIGUTK-TZFCGSKZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.75;1:9:4.00;1:10:3.03",
        "pkb": "1:7:-6.21",
        "smiles": "O=C([O-])/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-3-butenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-butenoic acid; 2-aminobut-3-enoic acid; D,L-vinylglycine; vinylglycine",
            "EcoCyc: CPD-13343",
            "MetaCyc: CPD-13343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.69,
        "deltagerr": 0.46,
        "formula": "C4H7NO2",
        "id": "cpd23838",
        "inchikey": "RQVLGLPAZTUBKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.0,
        "name": "2-amino-3-butenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.42",
        "pkb": "1:5:8.95",
        "smiles": "C=CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydro-D-neopterin 2'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydroneopterin 2'-phosphate; 7,8-dihydro-D-neopterin 2'-phosphate; 7,8-dihydroneopterin 2'-phosphate; dihydroneopterin 2'-monophosphate; dihydroneopterin 2'-phosphate",
            "KEGG: C20566",
            "MetaCyc: CPD-13344"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -288.45,
        "deltagerr": 2.6,
        "formula": "C9H12N5O7P",
        "id": "cpd23839",
        "inchikey": "FBQANDYMCCZFCT-XINAWCOVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "7,8-dihydro-D-neopterin 2'-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:7.64;1:13:17.53;1:15:12.96;1:19:1.17;1:21:6.12;1:22:14.71",
        "pkb": "1:3:0.16;1:6:-5.15;1:13:-1.53;1:15:-3.72;1:22:-3.00",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](CO)OP(=O)([O-])[O-])CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) radical cation",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) radical cation; 2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid radical cation; 2,2'-azino-di-(3-ethylbenzothiazoline-6-sulfonate) radical cation; ABTS radical cation",
            "AraCyc: CPD-13347",
            "MetaCyc: CPD-13347",
            "PlantCyc: CPD-13347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H17N4O6S4",
        "id": "cpd23840",
        "inchikey": "HFNOFNDLBTVECO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.0,
        "name": "2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) radical cation",
        "notes": [
            "GC"
        ],
        "pka": "1:23:-2.41;1:26:-3.11",
        "pkb": "1:20:1.54",
        "smiles": "CCn1/c(=N/N=C2/Sc3cc(S(=O)(=O)[O-])ccc3[N+]2CC)sc2cc(S(=O)(=O)[O-])ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S-(E))-2-amino-4-(2-aminoethoxy)-3-butenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3E)-2-amino-4-(2-aminoethoxy)but-3-enoate; (S-(E))-2-amino-4-(2-aminoethoxy)-3-butenoic acid; Aviglycine; L-2-amino-4-(2'-aminoethoxy)-trans-3-butenoic acid; L-2-amino-4-(2-aminoethoxy)-trans-3-butenoic acid; L-trans-2-amino-4-(2-aminoethoxy)-3-butenoic acid; aminoethoxyvinylglycine",
            "AraCyc: CPD-13353",
            "EcoCyc: CPD-13353",
            "MetaCyc: CPD-13353"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 30.27,
        "deltagerr": 0.79,
        "formula": "C6H13N2O3",
        "id": "cpd23841",
        "inchikey": "USGUVNUTPWXWBA-JRIXXDKMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "(S-(E))-2-amino-4-(2-aminoethoxy)-3-butenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.30",
        "pkb": "1:7:9.54;1:8:8.77;1:11:-6.05",
        "smiles": "[NH3+]CCO/C=C/[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-(hydroxyamino)butanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(hydroxyamino)butanedioic acid; N-hydroxy-L-aspartate; N-hydroxyaspartate; N-hydroxyaspartic acid; hydroxyaspartic acid",
            "MetaCyc: CPD-13364"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.5,
        "deltagerr": 0.6,
        "formula": "C4H5NO5",
        "id": "cpd23842",
        "inchikey": "YDBVAWZTOAZPTJ-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "(2S)-2-(hydroxyamino)butanedioic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:5.32;1:8:2.09;1:10:15.72",
        "pkb": "1:5:3.99;1:10:-2.52",
        "smiles": "O=C([O-])C[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-apo-10'-carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-10'-Apo-beta-carotenal; all-trans-10'-apo-beta-carotenal; beta-apo-10'-carotenal",
            "AraCyc: CPD-13368",
            "CornCyc: CPD-13368",
            "KEGG: C20695",
            "MetaCyc: CPD-13368",
            "PlantCyc: CPD-13368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 488.58,
        "deltagerr": 3.44,
        "formula": "C27H36O",
        "id": "cpd23843",
        "inchikey": "PJEHRCCPERVGEC-FLHUAPOTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "beta-apo-10'-carotenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:27:-4.30",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13'-apo-beta-carotenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 13'-apo-beta-carotenone; 13-Apo-beta-carotenone; 13-apo-beta-caroten-12-one; 13-apo-beta-carotenone",
            "AraCyc: CPD-13369",
            "CornCyc: CPD-13369",
            "KEGG: C20696",
            "MetaCyc: CPD-13369",
            "PlantCyc: CPD-13369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 301.66,
        "deltagerr": 2.35,
        "formula": "C18H26O",
        "id": "cpd23844",
        "inchikey": "UBTNVRPIHJRBCI-LUXGDSJYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "13'-apo-beta-carotenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:19.73",
        "pkb": "1:18:-4.62",
        "smiles": "CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E)-4-methylocta-2,4,6-trienedial",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E)-4-Methylocta-2,4,6-trienedial; (2E,4E,6E)-4-methylocta-2,4,6-trienedial",
            "AraCyc: CPD-13370",
            "CornCyc: CPD-13370",
            "KEGG: C20697",
            "MetaCyc: CPD-13370",
            "PlantCyc: CPD-13370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.3,
        "deltagerr": 1.17,
        "formula": "C9H10O2",
        "id": "cpd23845",
        "inchikey": "HLZZDTVXNYNFKH-BNFXUGDESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(2E,4E,6E)-4-methylocta-2,4,6-trienedial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.76;1:11:-3.98",
        "smiles": "CC(/C=C/C=O)=C\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudoionone",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudoionone",
            "AraCyc: CPD-13371",
            "CornCyc: CPD-13371",
            "MetaCyc: CPD-13371",
            "PlantCyc: CPD-13371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 232.85,
        "deltagerr": 1.49,
        "formula": "C13H20O",
        "id": "cpd23846",
        "inchikey": "JXJIQCXXJGRKRJ-KOOBJXAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "pseudoionone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.73",
        "pkb": "1:14:-4.55",
        "smiles": "CC(=O)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E,8E,10E,12E,14E)-4,8,13-trimethylhexadeca-2,4,6,8,10,12,14-heptaenedial",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E,8E,10E,12E,14E)-4,8,13-trimethylhexadeca-2,4,6,8,10,12,14-heptaenedial; 10',6-diapocarotene-10',6-dial; 4,8,13-trimethylhexadeca-heptaenedial",
            "AraCyc: CPD-13373",
            "CornCyc: CPD-13373",
            "MetaCyc: CPD-13373",
            "PlantCyc: CPD-13373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 309.0,
        "deltagerr": 2.66,
        "formula": "C19H22O2",
        "id": "cpd23847",
        "inchikey": "NZCSCAGBYIYATR-UXBHNABYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "(2E,4E,6E,8E,10E,12E,14E)-4,8,13-trimethylhexadeca-2,4,6,8,10,12,14-heptaenedial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:-4.00;1:21:-4.60",
        "smiles": "CC(/C=C/C=O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XXXG xyloglucan oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: XXXG xyloglucan oligosaccharide",
            "AraCyc: CPD-13375",
            "CornCyc: CPD-13375",
            "MetaCyc: CPD-13375",
            "SoyCyc: CPD-13375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -425.86,
        "deltagerr": 2.43,
        "formula": "C39H66O33",
        "id": "cpd23848",
        "inchikey": "PZUPAGRIHCRVKN-SPHBQONKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1062.0,
        "name": "XXXG xyloglucan oligosaccharide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:13.03;1:53:12.48;1:54:13.52;1:55:12.73;1:56:12.25;1:57:11.69;1:58:12.00;1:59:11.13",
        "pkb": "1:52:-3.94;1:53:-3.95;1:54:-3.95;1:55:-3.95;1:56:-3.95;1:57:-3.95;1:58:-3.95;1:59:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC2OCC(O)[C@H](O)C2O)[C@@H](O[C@@H]2O[C@H](COC3OCC(O)[C@H](O)C3O)[C@@H](O[C@@H]3O[C@H](COC4OCC(O)[C@H](O)C4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XXLG xyloglucan oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: XXLG xyloglucan oligosaccharide",
            "AraCyc: CPD-13376",
            "CornCyc: CPD-13376",
            "MetaCyc: CPD-13376",
            "SoyCyc: CPD-13376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -487.41,
        "deltagerr": 2.77,
        "formula": "C45H76O38",
        "id": "cpd23849",
        "inchikey": "UJNIQUVNFJIFMG-IKGYADNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1224.0,
        "name": "XXLG xyloglucan oligosaccharide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:13.03;1:62:12.48;1:63:12.73;1:64:12.25;1:65:13.52;1:66:11.69;1:67:12.00;1:68:11.13",
        "pkb": "1:61:-3.94;1:62:-3.95;1:63:-3.95;1:64:-3.95;1:65:-3.95;1:66:-3.95;1:67:-3.95;1:68:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC2OCC(O)[C@H](O)C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](COC3OCC(O)[C@H](O)C3O)[C@@H](O[C@@H]3O[C@H](COC4OCC(O)[C@H](O)C4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XLXG xyloglucan oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: XLXG xyloglucan oligosaccharide",
            "AraCyc: CPD-13377",
            "CornCyc: CPD-13377",
            "MetaCyc: CPD-13377",
            "SoyCyc: CPD-13377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -487.41,
        "deltagerr": 2.77,
        "formula": "C45H76O38",
        "id": "cpd23850",
        "inchikey": "KBCZEXDVBXUVGR-IKGYADNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1224.0,
        "name": "XLXG xyloglucan oligosaccharide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:13.03;1:62:12.48;1:63:12.73;1:64:12.25;1:65:13.52;1:66:11.69;1:67:12.00;1:68:11.13",
        "pkb": "1:61:-3.94;1:62:-3.95;1:63:-3.95;1:64:-3.95;1:65:-3.95;1:66:-3.95;1:67:-3.95;1:68:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC2OCC(O)[C@H](O)C2O)[C@@H](O[C@@H]2O[C@H](COC3OCC(O)[C@H](O)C3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](COC4OCC(O)[C@H](O)C4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "XLLG xyloglucan oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: XLLG xyloglucan oligosaccharide",
            "AraCyc: CPD-13378",
            "CornCyc: CPD-13378",
            "MetaCyc: CPD-13378",
            "SoyCyc: CPD-13378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -548.96,
        "deltagerr": 3.12,
        "formula": "C51H86O43",
        "id": "cpd23851",
        "inchikey": "GSCHIGXDTVYEEM-MIGIYTHBSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1386.0,
        "name": "XLLG xyloglucan oligosaccharide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:70:13.03;1:71:12.48;1:72:12.25;1:73:13.52;1:74:12.73;1:75:11.69;1:76:12.00;1:77:11.13",
        "pkb": "1:70:-3.94;1:71:-3.95;1:72:-3.95;1:73:-3.95;1:74:-3.95;1:75:-3.95;1:76:-3.95;1:77:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC2OCC(O)[C@H](O)C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](COC3OCC(O)[C@H](O)C3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](COC4OCC(O)[C@H](O)C4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5R)-4-(dimethylamino)-5-hydroxyhexanal; 4-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose; forosamine",
            "MetaCyc: CPD-13379"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -53.95,
        "deltagerr": 1.28,
        "formula": "C8H18NO2",
        "id": "cpd23852",
        "inchikey": "SZGAAHDUAFVZSS-SFYZADRCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.44;1:11:14.91",
        "pkb": "1:9:9.00;1:10:-7.03;1:11:-2.84",
        "smiles": "C[C@@H](O)[C@H](CCC=O)[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TDP-N-monodesmethyl-D-forosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-N-monodesmethyl-D-forosamine; dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose; dTDP-N-monodesmethyl-D-forosamine; dTDP-N-monodesmethyl-alpha-D-forosamine",
            "MetaCyc: CPD-13389"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -277.3,
        "deltagerr": 2.05,
        "formula": "C17H28N3O12P2",
        "id": "cpd23853",
        "inchikey": "JRJYBKLGPOKTLS-YXJLRHLOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "TDP-N-monodesmethyl-D-forosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.67;1:21:14.01;1:25:3.18;1:27:1.74",
        "pkb": "1:18:10.28;1:21:-3.24;1:22:-4.94;1:29:-6.42;1:30:-4.19",
        "smiles": "C[NH2+][C@H]1CC[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "met-ala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Met-L-Ala; L-methionyl-L-alanine dipeptide; met-ala; methionine-alanine dipeptide",
            "EcoCyc: CPD-13390",
            "MetaCyc: CPD-13390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.14,
        "deltagerr": 1.05,
        "formula": "C8H16N2O3S",
        "id": "cpd23854",
        "inchikey": "JHKXZYLNVJRAAJ-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "met-ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.89;1:12:3.81",
        "pkb": "1:9:8.42;1:11:-4.35",
        "smiles": "CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly-asn",
        "abstract_compound": null,
        "aliases": [
            "Name: gly-asn; glycyl-asparagine",
            "EcoCyc: CPD-13395",
            "MetaCyc: CPD-13395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.74,
        "deltagerr": 0.92,
        "formula": "C6H11N3O4",
        "id": "cpd23855",
        "inchikey": "FUESBOMYALLFNI-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "gly-asn",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.83;1:9:13.11;1:13:3.37",
        "pkb": "1:7:8.14;1:10:-2.60;1:11:-5.14",
        "smiles": "NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-exo-alpha-bergamotene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-exo-alpha-bergamotene; (-)-trans-alpha-bergamotene; (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene; (E)-alpha-bergamotene; exo-alpha-bergamotene; trans-alpha-bergamotene",
            "CornCyc: CPD-13396",
            "KEGG: C20811",
            "MetaCyc: CPD-13396",
            "PlantCyc: CPD-13396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd23856",
        "inchikey": "YMBFCQPIMVLNIU-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(-)-exo-alpha-bergamotene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ala-thr",
        "abstract_compound": null,
        "aliases": [
            "Name: Ala-Thr; L-alanyl-L-threonine; ala-thr; alanyl-threonine",
            "EcoCyc: CPD-13397",
            "MetaCyc: CPD-13397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.59,
        "deltagerr": 0.69,
        "formula": "C7H14N2O4",
        "id": "cpd23857",
        "inchikey": "BUQICHWNXBIBOG-LMVFSUKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "ala-thr",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.76;1:10:14.91;1:13:3.57",
        "pkb": "1:8:8.39;1:10:-2.95;1:11:-4.29",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-exo-beta-bergamotene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-exo-beta-bergamotene; (E)-beta-bergamotene; exo-beta-bergamotene; trans-beta-bergamotene",
            "MetaCyc: CPD-13402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd23858",
        "inchikey": "DGZBGCMPRYFWFF-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-exo-beta-bergamotene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-2-bromosuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-2-bromosuccinate; DL-bromosuccinic acid; bromosuccinate",
            "EcoCyc: CPD-13405",
            "MetaCyc: CPD-13405"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3BrO4",
        "id": "cpd23859",
        "inchikey": "QQWGVQWAEANRTK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "DL-2-bromosuccinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:4.38;1:8:2.58",
        "pkb": "",
        "smiles": "O=C([O-])CC(Br)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,L-lactamide",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-lactamide",
            "EcoCyc: CPD-13407",
            "MetaCyc: CPD-13407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.83,
        "deltagerr": 0.49,
        "formula": "C3H7NO2",
        "id": "cpd23860",
        "inchikey": "SXQFCVDSOLSHOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "D,L-lactamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.65;1:5:13.49",
        "pkb": "1:5:-3.46;1:6:-6.55",
        "smiles": "CC(O)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-(+)-ribono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-ribono-1,4-lactone; D-ribono-1,4-lactone; D-ribopentono-1,4-lactone; ribono-gamma-lactone; ribonolactone",
            "EcoCyc: CPD-13413",
            "MetaCyc: CPD-13413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.78,
        "deltagerr": 0.46,
        "formula": "C5H8O5",
        "id": "cpd23861",
        "inchikey": "CUOKHACJLGPRHD-BXXZVTAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "D-(+)-ribono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.73;1:7:13.66;1:8:11.63",
        "pkb": "1:6:-2.99;1:7:-3.73;1:8:-4.26;1:9:-7.45",
        "smiles": "O=C1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-hydroxyglutaric acid-g-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: a-hydroxyglutaric acid-g-lactone; alpha-hydroxyglutarate-gamma-lactone; tetrahydro-5-oxo-(2S)-2-furancarboxylic acid",
            "EcoCyc: CPD-13414",
            "MetaCyc: CPD-13414"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -93.65,
        "deltagerr": 0.83,
        "formula": "C5H5O4",
        "id": "cpd23862",
        "inchikey": "QVADRSWDTZDDGR-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "a-hydroxyglutaric acid-g-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.33",
        "pkb": "1:6:-7.07",
        "smiles": "O=C1CC[C@@H](C(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GXGG xyloglucan oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: GXGG xyloglucan oligosaccharide",
            "MetaCyc: CPD-13416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -332.86,
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        "abstract_compound": null,
        "aliases": [
            "Name: neocarrabiose",
            "MetaCyc: CPD-13458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O10",
        "id": "cpd23891",
        "inchikey": "JWMBOBQNPBCYER-TWZFJHAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "neocarrabiose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.74;1:14:13.23;1:15:13.70;1:16:12.79;1:17:12.22;1:18:11.26",
        "pkb": "1:13:-2.98;1:14:-3.66;1:15:-3.65;1:16:-3.95;1:17:-3.95;1:18:-4.39;1:19:-3.99;1:20:-4.61",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-alphaD-mannosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-mannosamine; N-acetyl-alphaD-mannosamine",
            "MetaCyc: CPD-13462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd23892",
        "inchikey": "OVRNDRQMDRJTHS-UOLFYFMNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-acetyl-alphaD-mannosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.81;1:10:14.92;1:12:13.45;1:13:14.29;1:14:11.60",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:14:-4.23;1:15:-4.53",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7(8) 7'(8')-tetrahydrojusticidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 7(8) 7'(8')-tetrahydrojusticidin B; 7(8),7'(8')-tetrahydrojusticidin B",
            "MetaCyc: CPD-13464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.74,
        "deltagerr": 3.86,
        "formula": "C21H20O6",
        "id": "cpd23893",
        "inchikey": "LAFREGHROJJWDK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "7(8) 7'(8')-tetrahydrojusticidin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:-7.11;1:23:-4.36;1:24:-4.84;1:26:-5.78;1:27:-5.27",
        "smiles": "COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1C(=O)OCC1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7(8)-dihydrojusticidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 7(8)-dihydrojusticidin B; collinusin",
            "MetaCyc: CPD-13465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.97,
        "deltagerr": 3.84,
        "formula": "C21H18O6",
        "id": "cpd23894",
        "inchikey": "TYNZRPOBMSNIAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "7(8)-dihydrojusticidin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:-6.98;1:23:-4.36;1:24:-4.84;1:26:-5.78;1:27:-5.27",
        "smiles": "COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)=C1C(=O)OCC1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meijicoccene",
        "abstract_compound": null,
        "aliases": [
            "Name: meijicoccene",
            "MetaCyc: CPD-13466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 658.97,
        "deltagerr": 3.45,
        "formula": "C32H54",
        "id": "cpd23895",
        "inchikey": "XXQORUYLYHOQDQ-CCVIDLEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "meijicoccene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/C(C)CCC1C(=C)CCC(C)C1(C)C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cPMP hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: cPMP hydrate; cyclic pyranopterin monophosphate hydrate; precursor Z hydrate; precursor-Zhydrate",
            "MetaCyc: CPD-13467"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -301.55,
        "deltagerr": 4.55,
        "formula": "C10H13N5O8P",
        "id": "cpd23896",
        "inchikey": "CZAKJJUNKNPTTO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "cPMP hydrate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.61;1:13:18.94;1:15:7.82;1:17:10.27;1:18:12.18;1:20:1.83",
        "pkb": "1:11:-3.14;1:14:0.42;1:17:-4.76;1:18:-4.76",
        "smiles": "Nc1nc2c(c(=O)[nH]1)NC1C(N2)OC2COP(=O)([O-])OC2C1(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,7,10,13,16,19,22,25-octacosaoctaenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,7,10,13,16,19,22,25-octacosaoctaenoic acid; octacosa-4,7,10,13,16,19,22,25-octaenoic acid; octacosa-4,7,10,16,19,22,25-octaenoate; octaene fatty acid",
            "MetaCyc: CPD-13468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 486.15,
        "deltagerr": 3.05,
        "formula": "C28H39O2",
        "id": "cpd23897",
        "inchikey": "SOQKXJABGLKWQX-QNEHAWMZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "4,7,10,13,16,19,22,25-octacosaoctaenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:4.89",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucosamine 6-phosphate; alpha-D-glucosamine phosphate; alpha-D-glucosamine-6-phosphate; alpha-alpha-D-glucosamine-6-P",
            "MetaCyc: CPD-13469"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.22,
        "deltagerr": 0.43,
        "formula": "C6H13NO8P",
        "id": "cpd23898",
        "inchikey": "XHMJOUIAFHJHBW-UKFBFLRUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "alpha-D-glucosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.98;1:9:14.46;1:10:11.73;1:11:1.22;1:13:6.24",
        "pkb": "1:7:8.23;1:8:-3.63;1:9:-3.51;1:10:-4.22;1:15:-6.13",
        "smiles": "[NH3+][C@H]1[C@@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dicapryloyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dicapryloyl-sn-glycerol; 1,2-dioctanoyl-sn-glycerol; 1,2-dioctanoylglycerol; D-alpha,beta-dicaprylin; dicaprylglyceride; octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)-; sn-1,2-dioctanoylglycerol",
            "MetaCyc: CPD-13470"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.67,
        "deltagerr": 1.44,
        "formula": "C19H36O5",
        "id": "cpd23899",
        "inchikey": "ZQBULZYTDGUSSK-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "1,2-dicapryloyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.58",
        "pkb": "1:20:-2.98;1:21:-6.74;1:22:-7.35",
        "smiles": "CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol; D-glucopyranoside, decyl; decyl D-glucopyranoside; decyl D-glucoside; decylglucoside; glucoside, decyl",
            "AraCyc: CPD-13471",
            "MetaCyc: CPD-13471",
            "PlantCyc: CPD-13471",
            "SoyCyc: CPD-13471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.36,
        "deltagerr": 0.89,
        "formula": "C16H32O6",
        "id": "cpd23900",
        "inchikey": "JDRSMPFHFNXQRB-CMTNHCDUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "(3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.03;1:18:13.20;1:19:14.42;1:20:12.21",
        "pkb": "1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:21:-4.06;1:22:-4.93",
        "smiles": "CCCCCCCCCCO[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-2-O-sulfate-N-acetyl-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-deoxy-beta-D-gluc-4-enuronosyl)-2-O-sulfate-N-acetyl-D-galactosamine; 4-deoxy-beta-D-gluc-4-enuronosyl-2-O-sulfate-(1,3)-N-acetyl-D-galactosamine; 4-deoxy-beta-D-gluc-4-enuronosyl-2-sulfate-(1,3)-N-acetyl-beta-D-galactosamine; 4-deoxy-delta4-beta-D-GlcAp2S-(1->3)-beta-D-GalNAc; beta-D-4-deoxy-delta4-GlcAp2S-(1->3)-beta-D-GalNAc; chondroitin disaccharide (2'S-monosulfated)",
            "MetaCyc: CPD-13474; CPD-15035"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -478.4,
        "deltagerr": 2.81,
        "formula": "C14H19NO14S",
        "id": "cpd23901",
        "inchikey": "ZEUCJYOQJTZLFJ-RBCDGZSOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-2-O-sulfate-N-acetyl-D-galactosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:12.68;1:16:14.74;1:18:13.72;1:19:13.19;1:21:2.72;1:22:11.48;1:23:-2.11",
        "pkb": "1:16:-2.98;1:17:-1.42;1:18:-3.49;1:19:-3.64;1:22:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4-aminophenyl)methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-aminophenyl)methanol; 4-(hydroxymethyl)aniline; 4-aminobenzyl alcohol; p-aminobenzyl alcohol",
            "MetaCyc: CPD-13482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.98,
        "deltagerr": 0.72,
        "formula": "C7H9NO",
        "id": "cpd23902",
        "inchikey": "AXKGIPZJYUNAIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "(4-aminophenyl)methanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.16",
        "pkb": "1:8:4.35;1:9:-2.73",
        "smiles": "Nc1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-phosphonopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phosphonopropanoate; 3-phosphonopropanoic acid; 3-phosphonopropionate; 3-phosphonopropionic acid; beta-phosphonopropionic acid",
            "MetaCyc: CPD-13488"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -232.55,
        "deltagerr": 1.69,
        "formula": "C3H5O5P",
        "id": "cpd23903",
        "inchikey": "NLBSQHGCGGFVJW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "3-phosphonopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:4.39;1:6:8.48;1:8:1.80",
        "pkb": "",
        "smiles": "O=C([O-])CCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-aminopropylagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-(3-Aminopropyl)agmatine; N1-(3-aminopropyl)agmatine; N1-Aminopropylagmatine; N1-aminopropylagmatine",
            "KEGG: C20560",
            "MetaCyc: CPD-13489"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 249.95,
        "deltagerr": 1.89,
        "formula": "C8H24N5",
        "id": "cpd23904",
        "inchikey": "XYCUJKFFVBCJEF-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "N1-aminopropylagmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:2:-0.51;1:7:12.25;1:9:10.22;1:13:8.01",
        "smiles": "NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-aminopropyl)-N'-(3-((3-aminopropyl)amino)propyl)-1,3-propanediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-aminopropyl)-N'-(3-((3-aminopropyl)amino)propyl)-1,3-propanediamine; N-(3-aminopropyl)-N'-(3-((3-aminopropyl)amino)propyl)propane-1,3-diamine; caldopentamine; tetrapropylenepentamine; tetratrimethylenepentamine",
            "MetaCyc: CPD-13491"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 351.49,
        "deltagerr": 2.72,
        "formula": "C12H35N5",
        "id": "cpd23905",
        "inchikey": "BELZJFWUNQWBES-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.0,
        "name": "N-(3-aminopropyl)-N'-(3-((3-aminopropyl)amino)propyl)-1,3-propanediamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:10.02;1:14:9.15;1:15:7.25;1:16:10.66;1:17:6.37",
        "smiles": "[NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',3''-nitrilotris(propylamine)",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',3''-nitrilotris(propylamine); Mitsubishine; N',N'-bis(3-aminopropyl)propane-1,3-diamine; N,N-bis(3-aminopropyl)propane-1,3-diamine; N,N-bis(3-aminopropyl)trimethylenediamine; tris(3-aminopropyl)amine",
            "MetaCyc: CPD-13492"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 264.95,
        "deltagerr": 2.13,
        "formula": "C9H27N4",
        "id": "cpd23906",
        "inchikey": "QMXSDTGNCZVWTB-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "3,3',3''-nitrilotris(propylamine)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:10.44;1:11:9.78;1:12:9.39;1:13:4.40",
        "smiles": "[NH3+]CCCN(CCC[NH3+])CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-propanaminium, 3-amino-N,N,N-tris(3-aminopropyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propanaminium, 3-amino-N,N,N-tris(3-aminopropyl)-; tetrakis(3-aminopropyl)ammonium",
            "MetaCyc: CPD-13493"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 55.84,
        "deltagerr": 2.33,
        "formula": "C12H36N5",
        "id": "cpd23907",
        "inchikey": "XJXHSXSKNSIRGP-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "1-propanaminium, 3-amino-N,N,N-tris(3-aminopropyl)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:10.62;1:14:10.19;1:15:9.84;1:16:9.41",
        "smiles": "[NH3+]CCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Glu-Cys-gamma-Glu-Cys-beta-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Glu-Cys-gamma-Glu-Cys-beta-Ala; gamma-L-glutamyl-L-cysteinyl-gamma-L-glutamyl-L-cysteinyl-beta-L-Alanine",
            "MetaCyc: CPD-13498",
            "PlantCyc: CPD-13498",
            "SoyCyc: CPD-13498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29N5O10S2",
        "id": "cpd23908",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 551.586,
        "name": "gamma-Glu-Cys-gamma-Glu-Cys-beta-Ala",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trihydroxybenzene carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trihydroxybenzene carboxylic acid; 2,4,6-trihydroxybenzoic acid; phloroglucinic acid; phloroglucinol carboxylate; phloroglucinol carboxylic acid; phloroglucinolcarboxylic acid",
            "MetaCyc: CPD-13499"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.9,
        "deltagerr": 1.5,
        "formula": "C7H5O5",
        "id": "cpd23909",
        "inchikey": "IBHWREHFNDMRPR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2,4,6-trihydroxybenzene carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.94;1:9:13.38;1:10:14.71;1:11:1.95",
        "pkb": "1:8:-5.47;1:9:-5.70;1:10:-5.70",
        "smiles": "O=C([O-])c1c(O)cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carbamic acid, dithio-, ion(1-)",
        "abstract_compound": null,
        "aliases": [
            "Name: carbamic acid, dithio-, ion(1-); carbamodithioate; carbamodithioic acid, ion(1-); dithiocarbamate; dithiocarbamate anion",
            "MetaCyc: CPD-13501"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2NS2",
        "id": "cpd23910",
        "inchikey": "DKVNPHBNOWQYFE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 93.0,
        "name": "carbamic acid, dithio-, ion(1-)",
        "notes": [
            "GC"
        ],
        "pka": "1:2:16.24;1:3:2.08",
        "pkb": "",
        "smiles": "NC(=S)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IO3-",
        "abstract_compound": null,
        "aliases": [
            "Name: IO3-; iodate; trioxidoiodate(1-)",
            "MetaCyc: CPD-13505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "IO3",
        "id": "cpd23911",
        "inchikey": "PTYWDKBPJYCXDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "IO3-",
        "notes": [
            "GC"
        ],
        "pka": "1:3:0.85",
        "pkb": "",
        "smiles": "[O-][I+2]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "silver nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: silver nitrate",
            "MetaCyc: CPD-13508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23912",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "silver nitrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aluminum chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: aluminum chloride",
            "MetaCyc: CPD-13515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd23913",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "aluminum chloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucose; beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine",
            "MetaCyc: CPD-13516"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -73.34,
        "deltagerr": 0.97,
        "formula": "C14H27N2O10",
        "id": "cpd23914",
        "inchikey": "TVLSMEPJGATPGK-UEVOBBHASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.69;1:17:15.08;1:18:14.60;1:20:13.19;1:21:14.16;1:22:13.63;1:23:11.60",
        "pkb": "1:15:8.13;1:17:-2.98;1:18:-2.98;1:20:-3.63;1:21:-3.51;1:22:-3.52;1:23:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-hydroxyarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-hydroxyarginine; Nomega-hydroxy-L-arginine",
            "AraCyc: CPD-13518",
            "BiGG: nwharg",
            "CornCyc: CPD-13518",
            "MetaCyc: CPD-13518"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -106.81,
        "deltagerr": 1.77,
        "formula": "C6H15N4O3",
        "id": "cpd23915",
        "inchikey": "FQWRAVYMZULPNK-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "L-hydroxyarginine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:18.96;1:12:2.20;1:13:14.82",
        "pkb": "1:7:9.10;1:8:10.48;1:9:-2.33;1:13:-2.88",
        "smiles": "[NH2+]=C(NO)NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal; 13-cis-retinal; 13-cis-retinaldehyde",
            "MetaCyc: CPD-13525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 343.91,
        "deltagerr": 2.6,
        "formula": "C20H28O",
        "id": "cpd23916",
        "inchikey": "NCYCYZXNIZJOKI-HWCYFHEPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-ala-D-glu-(L)-meso-diaminopimelic acid -(L)-D-ala",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-ala-D-glu-(L)-meso-diaminopimelate -(L)-D-ala; N-acetylmuramoyl-L-ala-D-glu-(L)-meso-diaminopimelic acid -(L)-D-ala",
            "MetaCyc: CPD-13527"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -105.33,
        "deltagerr": 2.4,
        "formula": "C29H46N6O16",
        "id": "cpd23917",
        "inchikey": "GGDWMFRPCXZDIV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "N-acetylmuramoyl-L-ala-D-glu-(L)-meso-diaminopimelic acid -(L)-D-ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:12.02;1:32:13.48;1:34:12.52;1:39:4.21;1:45:3.58;1:48:1.84;1:49:11.46",
        "pkb": "1:30:9.52;1:49:-4.23",
        "smiles": "CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meso-diaminopimelic acid-(L)-D-ala",
        "abstract_compound": null,
        "aliases": [
            "Name: meso-diaminopimelic acid-(L)-D-ala; meso-diaminopimeloyl-alanine",
            "MetaCyc: CPD-13528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.17,
        "deltagerr": 0.92,
        "formula": "C10H19N3O5",
        "id": "cpd23918",
        "inchikey": "FYLJMEVOYGRSRL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "meso-diaminopimelic acid-(L)-D-ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.75;1:16:3.70;1:18:2.13",
        "pkb": "1:11:8.41;1:12:9.56;1:14:-4.02",
        "smiles": "CC(NC(=O)C([NH3+])CCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-ala-D-glu",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylmuramoyl-L-ala-D-glu",
            "MetaCyc: CPD-13529"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.91,
        "deltagerr": 1.4,
        "formula": "C19H29N3O12",
        "id": "cpd23919",
        "inchikey": "ONWXTUROIDEFMO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.0,
        "name": "N-acetylmuramoyl-L-ala-D-glu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:12.12;1:21:12.86;1:22:13.81;1:23:14.75;1:26:4.15;1:27:13.33;1:31:3.37;1:32:11.47",
        "pkb": "1:23:-2.98;1:27:-3.64;1:32:-4.23",
        "smiles": "CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-hydroxyvaleryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxypentanoyl-CoA; (3R)-3-hydroxyvaleryl-CoA; (R)-3-hydroxyvaleryl-CoA; D-beta-hydroxyvaleryl-CoA",
            "MetaCyc: CPD-13533"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -417.11,
        "deltagerr": 1.91,
        "formula": "C26H40N7O18P3S",
        "id": "cpd23920",
        "inchikey": "YYGYPCRWZMLSGK-ORUMCERNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.0,
        "name": "(R)-3-hydroxyvaleryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:41:5.94;1:43:0.83;1:46:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:37:-3.87",
        "smiles": "CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-ketovaleryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxopentanoyl-CoA; beta-ketovaleryl-CoA",
            "AraCyc: CPD-13534",
            "CornCyc: CPD-13534",
            "MetaCyc: CPD-13534",
            "SoyCyc: CPD-13534"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -810.99,
        "deltagerr": 3.6,
        "formula": "C26H38N7O18P3S",
        "id": "cpd23921",
        "inchikey": "WIOQNWTZBOQTEU-ZMHDXICWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 865.0,
        "name": "beta-ketovaleryl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:9:10.37;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06",
        "smiles": "CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-kauran-17-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-kauran-17-oate; ent-kauran-17-oic acid; kauralexin A1",
            "CornCyc: CPD-13539",
            "MetaCyc: CPD-13539",
            "PlantCyc: CPD-13539"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31O2",
        "id": "cpd23922",
        "inchikey": "KNCGYSOHQZGPKT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "ent-kauran-17-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.92",
        "pkb": "",
        "smiles": "CC1(C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)[O-])C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-kauran-17,19-dioate",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-kauran-17,19-dioate; ent-kauran-17,19-dioic acid; kauralexin A2",
            "CornCyc: CPD-13540",
            "MetaCyc: CPD-13540",
            "PlantCyc: CPD-13540"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O4",
        "id": "cpd23923",
        "inchikey": "HITLMPHPGUZLGI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.0,
        "name": "ent-kauran-17,19-dioate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.93;1:24:4.21",
        "pkb": "",
        "smiles": "CC1(C(=O)[O-])CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-kaur-19-al-17-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-kaur-19-al-17-oate; ent-kaur-19-al-17-oic acid; kauralexin A3",
            "CornCyc: CPD-13541",
            "MetaCyc: CPD-13541",
            "PlantCyc: CPD-13541"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O3",
        "id": "cpd23924",
        "inchikey": "KVKFKHMIIMGSRS-OAATZGEPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.0,
        "name": "ent-kaur-19-al-17-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.70",
        "pkb": "1:21:-7.10",
        "smiles": "C[C@@]12CCC[C@@](C)(C=O)C1CC[C@]13CC(C(=O)[O-])[C@H](CCC12)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-kaur-15-en-17-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-kaur-15-en-17-oate; ent-kaur-15-en-17-oic acid; kauralexin B1",
            "CornCyc: CPD-13542",
            "MetaCyc: CPD-13542",
            "PlantCyc: CPD-13542"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O2",
        "id": "cpd23925",
        "inchikey": "DULGJEIWRQIEDP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "ent-kaur-15-en-17-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.80",
        "pkb": "",
        "smiles": "CC1(C)CCCC2(C)C1CCC13C=C(C(=O)[O-])C(CCC12)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-kaur-15-en-17,19-dioate",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-kaur-15-en-17,19-dioate; kauralexin B2",
            "CornCyc: CPD-13543",
            "MetaCyc: CPD-13543",
            "PlantCyc: CPD-13543"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd23926",
        "inchikey": "YQNLDLVKFNZFTI-FMSVMPKNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "ent-kaur-15-en-17,19-dioate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.13;1:24:4.86",
        "pkb": "",
        "smiles": "C[C@@]12CCC[C@@](C)(C(=O)[O-])C1CC[C@]13C=C(C(=O)[O-])[C@H](CCC21)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-kaur-15-en-19-al-17-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-kaur-15-en-19-al-17-oate; ent-kaur-15-en-19-al-17-oic acid; kauralexin B3",
            "CornCyc: CPD-13544",
            "MetaCyc: CPD-13544",
            "PlantCyc: CPD-13544"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27O3",
        "id": "cpd23927",
        "inchikey": "MNWRXDQYFZSZMN-XDWXLIMRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "ent-kaur-15-en-19-al-17-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.58",
        "pkb": "1:21:-7.10",
        "smiles": "C[C@@]12CCC[C@@](C)(C=O)C1CC[C@]13C=C(C(=O)[O-])[C@H](CCC21)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose; CPD-13545; beta-D-glucosaminyl-(1->4)-beta-D-glucosamine",
            "MetaCyc: CPD-13545"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -54.75,
        "deltagerr": 0.91,
        "formula": "C12H26N2O9",
        "id": "cpd23928",
        "inchikey": "QLTSDROPCWIKKY-ZMYKSUFESA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.07;1:16:14.58;1:17:12.82;1:18:14.13;1:19:13.48;1:20:11.72",
        "pkb": "1:13:8.67;1:14:7.98;1:15:-2.98;1:16:-2.98;1:17:-3.63;1:18:-3.51;1:19:-3.51;1:20:-4.22",
        "smiles": "[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-S-methylthiopropionyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(methylsulfanyl)propanoyl-CoA; 3-(methylthio)propionyl-CoA; 3-S-methylthiopropionyl-CoA; 3-methylmercaptopropanoyl-CoA; 3-methylmercaptopropionyl-CoA; MMPA-CoA",
            "MetaCyc: CPD-13546"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -392.7,
        "deltagerr": 2.4,
        "formula": "C25H38N7O17P3S2",
        "id": "cpd23929",
        "inchikey": "SIEFLYWJLBNLAM-CITAKDKDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 869.0,
        "name": "3-S-methylthiopropionyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylthioacryloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(methylsulfanyl)acryloyl-CoA; 3-(methylthio)acryloyl-CoA; methylthioacryloyl-CoA",
            "MetaCyc: CPD-13547"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -393.69,
        "deltagerr": 2.51,
        "formula": "C25H36N7O17P3S2",
        "id": "cpd23930",
        "inchikey": "ZGBNNHAIMKRDOC-CABWFRLRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.0,
        "name": "methylthioacryloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "CS/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-cis-retinoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-cis-Retinoic acid; 13-cis-retinoate",
            "KEGG: C07058",
            "MetaCyc: CPD-13548"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.43,
        "deltagerr": 2.51,
        "formula": "C20H27O2",
        "id": "cpd23931",
        "inchikey": "SHGAZHPCJJPHSC-XFYACQKRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "13-cis-retinoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.76",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\C(=O)[O-])C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybutanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybutanal; 4-hydroxybutyraldehyde",
            "MetaCyc: CPD-13555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.04,
        "deltagerr": 0.33,
        "formula": "C4H8O2",
        "id": "cpd23932",
        "inchikey": "PIAOXUVIBAKVSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "4-hydroxybutanal",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.56;1:6:15.93",
        "pkb": "1:5:-6.95;1:6:-2.38",
        "smiles": "O=CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glcalpha1-3Man",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glucosyl-alpha(1->3)- alpha-D-mannose; Glcalpha(1-3)Man; Glcalpha1-3Man; glucosyl alpha1,3 mannose; glucosyl-alpha1,3 mannose",
            "MetaCyc: CPD-13557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd23933",
        "inchikey": "QIGJYVCQYDKYDW-ZINHCKEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Glcalpha1-3Man",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.20;1:14:14.73;1:15:13.65;1:16:12.77;1:17:14.30;1:18:12.17;1:19:13.20;1:20:11.25",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.65;1:16:-3.66;1:17:-3.68;1:18:-3.95;1:19:-3.95;1:20:-4.39",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4 butylene glycol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4 butylene glycol; 1,4-butanediol; 1,4-dihydroxybutane; butane-1,4-diol",
            "MetaCyc: CPD-13560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.68,
        "deltagerr": 0.32,
        "formula": "C4H10O2",
        "id": "cpd23934",
        "inchikey": "WERYXYBDKMZEQL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "1,4 butylene glycol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.67;1:6:16.28",
        "pkb": "1:5:-2.37;1:6:-2.37",
        "smiles": "OCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(O-beta-D-glucopyranosyl) camalexin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(O-beta-D-glucopyranosyl) camalexin",
            "MetaCyc: CPD-13561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.55,
        "deltagerr": 2.62,
        "formula": "C17H18N2O5S",
        "id": "cpd23935",
        "inchikey": "NUZXOMGQIJLFGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "6-(O-beta-D-glucopyranosyl) camalexin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.87;1:20:15.10;1:21:13.31;1:22:14.54;1:23:12.54",
        "pkb": "1:18:2.39;1:20:-2.98;1:21:-3.64;1:22:-3.65;1:23:-3.67;1:24:-4.25",
        "smiles": "OCC1OC(c2ccc3c(-c4nccs4)c[nH]c3c2)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose; isopanose",
            "MetaCyc: CPD-13564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -226.95,
        "deltagerr": 0.88,
        "formula": "C18H32O16",
        "id": "cpd23936",
        "inchikey": "QSESWLKFTMBIPZ-UCFFOQEWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:12.86;1:23:14.24;1:24:13.81;1:25:14.98;1:26:13.39;1:27:11.96;1:28:12.41;1:29:11.22",
        "pkb": "1:22:-3.65;1:23:-3.68;1:24:-3.68;1:25:-3.69;1:26:-3.94;1:27:-3.95;1:28:-3.95;1:29:-4.39",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dol14-P",
        "abstract_compound": null,
        "aliases": [
            "Name: C70 dolichol phosphate; Dol14-P; dolichol-14 phosphate; dolichol14-phosphate",
            "MetaCyc: CPD-13565"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1224.44,
        "deltagerr": 7.82,
        "formula": "C70H115O4P",
        "id": "cpd23937",
        "inchikey": "HEEYBOURDAHIRM-YEPMOUTASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1052.0,
        "name": "Dol14-P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:71:1.80;1:72:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)-4-hydroxycyclohex-1-ene-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)-4-hydroxycyclohex-1-ene-1-carboxylic acid; zealexin A2",
            "CornCyc: CPD-13570",
            "MetaCyc: CPD-13570",
            "PlantCyc: CPD-13570"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.71,
        "deltagerr": 1.98,
        "formula": "C15H21O3",
        "id": "cpd23938",
        "inchikey": "LADBPVPUWQYSSY-HNNXBMFYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "(4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)-4-hydroxycyclohex-1-ene-1-carboxylic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.67;1:18:19.72",
        "pkb": "1:18:-0.74",
        "smiles": "CC1(C)CCC=C([C@]2(O)CC=C(C(=O)[O-])CC2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "-4-(6-hydroxy-5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: -4-(6-hydroxy-5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carboxylic acid; zealexin A3",
            "CornCyc: CPD-13571",
            "MetaCyc: CPD-13571",
            "PlantCyc: CPD-13571"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.38,
        "deltagerr": 1.7,
        "formula": "C15H21O3",
        "id": "cpd23939",
        "inchikey": "FJYXXUMBAWFLEI-ZWNOBZJWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "-4-(6-hydroxy-5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carboxylic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.68;1:18:4.67",
        "pkb": "1:16:-0.75",
        "smiles": "CC1(C)CCC=C([C@@H]2CC=C(C(=O)[O-])CC2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohexa-1,3-diene-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohexa-1,3-diene-1-carboxylic acid; zealexin B1",
            "CornCyc: CPD-13572",
            "MetaCyc: CPD-13572",
            "PlantCyc: CPD-13572"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 141.49,
        "deltagerr": 2.94,
        "formula": "C15H19O2",
        "id": "cpd23940",
        "inchikey": "FLTRYYPYDXSVMK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohexa-1,3-diene-1-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.75",
        "pkb": "",
        "smiles": "CC1(C)CCC=C(C2=CC=C(C(=O)[O-])CC2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-ene-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-ene-1-carboxylic acid; zealexin A1",
            "CornCyc: CPD-13573",
            "MetaCyc: CPD-13573",
            "PlantCyc: CPD-13573"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.54,
        "deltagerr": 1.85,
        "formula": "C15H21O2",
        "id": "cpd23941",
        "inchikey": "IQKSHFZTCNUYOT-LLVKDONJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-ene-1-carboxylic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.85",
        "pkb": "",
        "smiles": "CC1(C)CCC=C([C@@H]2CC=C(C(=O)[O-])CC2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclopropylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropylglycine",
            "MetaCyc: CPD-13585"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.04,
        "deltagerr": 1.63,
        "formula": "C5H9NO2",
        "id": "cpd23942",
        "inchikey": "BUSBCPMSNBMUMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "cyclopropylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.40",
        "pkb": "1:6:9.58",
        "smiles": "[NH3+]C(C(=O)[O-])C1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium",
            "MetaCyc: CPD-13586"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 242.63,
        "deltagerr": 1.88,
        "formula": "C14H19N4O",
        "id": "cpd23943",
        "inchikey": "PZWYDZMWPANLMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:19.85;1:19:15.72",
        "pkb": "1:15:-5.99;1:16:5.54;1:17:-1.14;1:19:-2.49",
        "smiles": "Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium",
            "MetaCyc: CPD-13587"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 181.07,
        "deltagerr": 1.86,
        "formula": "C14H18N3O2",
        "id": "cpd23944",
        "inchikey": "PINBHFPAOLBYDE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.72;1:19:11.68",
        "pkb": "1:15:0.62;1:16:-4.42;1:18:-2.49;1:19:-5.40",
        "smiles": "Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl sulfate",
            "MetaCyc: CPD-13588"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.03,
        "deltagerr": 0.71,
        "formula": "C2H5O4S",
        "id": "cpd23945",
        "inchikey": "KIWBPDUYBMNFTB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "ethyl sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-2.08",
        "pkb": "",
        "smiles": "CCOS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sec-butylmercury",
        "abstract_compound": null,
        "aliases": [
            "Name: sec-butylmercury",
            "MetaCyc: CPD-13589"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9Hg",
        "id": "cpd23946",
        "inchikey": "VOCKTHVREWBRMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "sec-butylmercury",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCC(C)[Hg+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deferoxamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Deferoxamine; deferoxamine; deferoxamine mesylate; deferrioxamine B; desferal; desferrioxamine B",
            "EcoCyc: CPD-3764",
            "KEGG: C06940",
            "MetaCyc: CPD-13592; CPD-3764; CPD-8951",
            "PlantCyc: CPD-13592; CPD-3764; CPD-8951"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -222.92,
        "deltagerr": 4.42,
        "formula": "C25H49N6O8",
        "id": "cpd23947",
        "inchikey": "UBQYURCVBFRUQT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd04273",
        "mass": 560.0,
        "name": "deferoxamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.39;1:10:16.15;1:18:15.55;1:27:8.86;1:34:7.92",
        "pkb": "1:7:-5.69;1:11:-1.95;1:23:-1.35;1:27:-5.68;1:34:-5.69;1:39:10.23",
        "smiles": "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-bromo-4-chloro-3-indoxyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-bromo-4-chloro-3-indoxyl phosphate",
            "EcoCyc: CPD-13593",
            "MetaCyc: CPD-13593"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -148.19,
        "deltagerr": 2.13,
        "formula": "C8H4BrClNO3P",
        "id": "cpd23948",
        "inchikey": "LCMKIZCKYWDNNH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "5-bromo-4-chloro-3-indoxyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.01;1:13:1.21;1:14:6.37",
        "pkb": "",
        "smiles": "O=P([O-])([O-])c1c[nH]c2ccc(Br)c(Cl)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-toluidine",
        "abstract_compound": null,
        "aliases": [
            "Name: p-toluidine",
            "EcoCyc: CPD-13594",
            "MetaCyc: CPD-13594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.39,
        "deltagerr": 0.73,
        "formula": "C7H9N",
        "id": "cpd23949",
        "inchikey": "RZXMPPFPUUCRFN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "p-toluidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:4.99",
        "smiles": "Cc1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cetyltrimethylammonium",
        "abstract_compound": null,
        "aliases": [
            "Name: cetyltrimethylammonium",
            "MetaCyc: CPD-13595"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 71.1,
        "deltagerr": 2.38,
        "formula": "C19H42N",
        "id": "cpd23950",
        "inchikey": "RLGQACBPNDBWTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "cetyltrimethylammonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dihydroxy-3,5-benzenedisulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydroxy-3,5-benzenedisulfonate; 1,2-dihydroxybenzene-3,5-disulfonic acid; 1,2-dihydroxybenzenedisulfonate; 1,3-benzenedisulfonic acid, 4,5-dihydroxy; 3,5-disulfocatechol; 4,5-dihydroxy-m-benzenedisulfonate; 4,5-dihydroxy-m-benzenedisulfonic acid; 4,5-dihydroxybenzene-1,3-disulfonate; dihydroxy benzene disulfonate disodium salt; disodium 1,2-dihydroxybenzene-3,5-disulfonate",
            "MetaCyc: CPD-13597"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -292.85,
        "deltagerr": 1.97,
        "formula": "C6H4O8S2",
        "id": "cpd23951",
        "inchikey": "XXAXVMUWHZHZMJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "1,2-dihydroxy-3,5-benzenedisulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.66;1:8:13.22;1:11:-2.66;1:14:-3.46",
        "pkb": "1:7:-6.46;1:8:-6.96",
        "smiles": "O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclobrassinin",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclobrassinin",
            "MetaCyc: CPD-13599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.45,
        "deltagerr": 3.05,
        "formula": "C11H10N2S2",
        "id": "cpd23952",
        "inchikey": "MVMVWNMQGBYIDM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "cyclobrassinin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.10",
        "pkb": "1:12:3.02",
        "smiles": "CSC1=NCc2c([nH]c3ccccc23)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-beta-D-glucopyranosylbrassinin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-beta-D-glucopyranosylbrassinin",
            "MetaCyc: CPD-13601"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19N2O6S2",
        "id": "cpd23953",
        "inchikey": "DEXHPNDGURCKFA-QMIVOQANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "1-beta-D-glucopyranosylbrassinin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.75;1:19:14.96;1:20:13.18;1:21:14.39;1:22:12.16;1:26:2.03",
        "pkb": "1:19:-2.98;1:20:-3.65;1:21:-3.68;1:22:-3.98;1:23:-4.26;1:24:-5.22",
        "smiles": "OC[C@H]1O[C@@H](On2cc(CNC(=S)[S-])c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-glucosaminyl-(1->4)-beta-D-glucosamine-6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucosaminyl-(1->4)-beta-D-glucosamine-6-phosphate",
            "MetaCyc: CPD-13603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.95,
        "deltagerr": 0.88,
        "formula": "C12H25N2O12P",
        "id": "cpd23954",
        "inchikey": "IVRBEBQPYZRPLG-YGDFVYMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "beta-D-glucosaminyl-(1->4)-beta-D-glucosamine-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.84;1:17:14.43;1:18:13.53;1:19:11.72;1:21:1.22;1:22:6.24",
        "pkb": "1:13:8.67;1:14:7.99;1:16:-3.63;1:17:-3.51;1:18:-3.51;1:19:-4.22",
        "smiles": "[NH3+][C@H]1[C@H](OC2[C@@H](COP(=O)([O-])[O-])O[C@@H](O)[C@H]([NH3+])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-S-(1-butenyl) cysteine S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-S-(1-butenyl) cysteine S-oxide; homoisoalliin",
            "MetaCyc: CPD-13604",
            "PlantCyc: CPD-13604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13NO3S",
        "id": "cpd23955",
        "inchikey": "SNXJMSVHWSIWAN-DAWATQQYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "(E)-S-(1-butenyl) cysteine S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.96",
        "pkb": "1:8:8.44;1:11:-4.92",
        "smiles": "CC/C=C/S(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-butenesulfenate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-butenesulfenate; (E)-1-butenesulfenic acid; 1-butenesulfenate; 1-butenesulfenic acid; BSA",
            "MetaCyc: CPD-13605",
            "PlantCyc: CPD-13605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.97,
        "deltagerr": 3.46,
        "formula": "C4H8OS",
        "id": "cpd23956",
        "inchikey": "NGMITSIERXESJI-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "1-butenesulfenate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.95",
        "pkb": "1:5:-3.26",
        "smiles": "CC/C=C/SO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-butanethiol-S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-butanethial S-oxide; (Z)-butanethiol-S-oxide; BTSO",
            "MetaCyc: CPD-13606",
            "PlantCyc: CPD-13606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8OS",
        "id": "cpd23957",
        "inchikey": "BQXJLKVZTDDERJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "(Z)-butanethiol-S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:5.97",
        "pkb": "1:5:-6.75",
        "smiles": "CCC/C=[S+]\\[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-1-hydroxyicosan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-1-hydroxyicosan-3-one; 3-dehydro-D-sphinganine (C20); 3-dehydroeicosadihydrosphingosine; 3-dehydroeicosasphinganine; 3-dehydrosphinganine (C20); 3-eicosanone, 2-amino-1-hydroxy-; 3-ketodihydrosphinganine (C20); KDHS (C20)",
            "AraCyc: CPD-13610",
            "CornCyc: CPD-13610",
            "MetaCyc: CPD-13610"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 362.76,
        "deltagerr": 1.51,
        "formula": "C20H42NO2",
        "id": "cpd23958",
        "inchikey": "FVOLNXKBISLPQY-IBGZPJMESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "2-amino-1-hydroxyicosan-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.85;1:22:14.96",
        "pkb": "1:21:7.54;1:22:-2.81;1:23:-8.00",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-eicosanediol, 2-amino-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-eicosanediol, 2-amino-; DHS (C20); dihydrosphingosine (C20); eicosadihydrosphingosine; eicosasphinganine; erythro-D-sphinganine (C20); sphinganine (C20)",
            "AraCyc: CPD-13611",
            "CornCyc: CPD-13611",
            "MetaCyc: CPD-13611"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 373.73,
        "deltagerr": 1.52,
        "formula": "C20H44NO2",
        "id": "cpd23959",
        "inchikey": "UFMHYBVQZSPWSS-VQTJNVASSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "1,3-eicosanediol, 2-amino-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.26;1:23:14.42",
        "pkb": "1:21:9.29;1:22:-2.78;1:23:-3.00",
        "smiles": "CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threo-DHS",
        "abstract_compound": null,
        "aliases": [
            "Name: L-threo-DHS; L-threo-dihydrosphingosine; L-threo-dihydrosphingosine (C18); L-threo-sphinganine; L-threo-sphinganine (C18); safingol; threo-L-sphinganine",
            "AraCyc: CPD-13613",
            "CornCyc: CPD-13613",
            "MetaCyc: CPD-13613"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 331.41,
        "deltagerr": 1.34,
        "formula": "C18H40NO2",
        "id": "cpd23960",
        "inchikey": "OTKJDMGTUTTYMP-ROUUACIJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "L-threo-DHS",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.26;1:21:14.42",
        "pkb": "1:19:9.29;1:20:-2.78;1:21:-3.00",
        "smiles": "CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylbutenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-dimethyl-2-propenol; 1-dimethylallyl alcohol; 3-hydroxy-3-methylbut-1-ene; 3-methylbut-1-en-3-ol; isoprenyl alcohol; methylbutenol",
            "MetaCyc: CPD-13614",
            "PlantCyc: CPD-13614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.89,
        "deltagerr": 0.56,
        "formula": "C5H10O",
        "id": "cpd23961",
        "inchikey": "HNVRRHSXBLFLIG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "methylbutenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.84",
        "pkb": "1:6:-1.56",
        "smiles": "C=CC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-deoxypentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-deoxypentalenate; 1-deoxypentalenic acid",
            "MetaCyc: CPD-13618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O2",
        "id": "cpd23962",
        "inchikey": "DCFDRCCHOOORSB-QWMVPQQSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1-deoxypentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.75",
        "pkb": "",
        "smiles": "C[C@@H]1CCC2C(C(=O)[O-])=CC3CC(C)(C)CC321",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PA 132",
        "abstract_compound": null,
        "aliases": [
            "Name: PA 132; arenaemycin E; pentalenolactone",
            "MetaCyc: CPD-13619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15O5",
        "id": "cpd23963",
        "inchikey": "NUPNVWUYFVEAIT-QMLHWYPBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "PA 132",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.02",
        "pkb": "1:18:-7.56;1:20:-4.28",
        "smiles": "CC1=CC23C(C=C(C(=O)[O-])[C@@H]2COC(=O)C32CO2)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11beta-hydroxy-1-deoxypentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2R,3aR,5aS,8aR)-2-hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate; 1-deoxy-11beta-hydroxypentalenate; 11beta-hydroxy-1-deoxypentalenate; 11beta-hydroxy-1-deoxypentalenic acid",
            "MetaCyc: CPD-13620"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O3",
        "id": "cpd23964",
        "inchikey": "IZHNAGBQRXWHMT-QLLAZOAUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "11beta-hydroxy-1-deoxypentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.26;1:18:4.58",
        "pkb": "1:16:-0.94",
        "smiles": "C[C@@H]1[C@H](O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentalenolactone D",
        "abstract_compound": null,
        "aliases": [
            "Name: pentalenolactone D",
            "MetaCyc: CPD-13621"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19O4",
        "id": "cpd23965",
        "inchikey": "MRLXXQBBRNRWDA-PBGVKACZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "pentalenolactone D",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.32",
        "pkb": "1:18:-7.08",
        "smiles": "C[C@@H]1C(=O)OC[C@H]2C(C(=O)[O-])=CC3CC(C)(C)C[C@]312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentalenolactone F",
        "abstract_compound": null,
        "aliases": [
            "Name: pentalenolactone F",
            "MetaCyc: CPD-13622"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17O5",
        "id": "cpd23966",
        "inchikey": "UUDKOVSZNMZKND-NRLHAWGHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "pentalenolactone F",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.08",
        "pkb": "1:18:-7.56;1:20:-4.28",
        "smiles": "CC1(C)CC2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)C23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neopentalenolactone D",
        "abstract_compound": null,
        "aliases": [
            "Name: neopentalenolactone D",
            "MetaCyc: CPD-13623"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19O4",
        "id": "cpd23967",
        "inchikey": "ZMLAXRVFMBEJIF-XNJYERNQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "neopentalenolactone D",
        "notes": [
            "GC"
        ],
        "pka": "1:18:4.32",
        "pkb": "1:16:-7.05",
        "smiles": "C[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=CC3CC(C)(C)C[C@]312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neopentalenolactone F",
        "abstract_compound": null,
        "aliases": [
            "Name: neopentalenolactone F",
            "MetaCyc: CPD-13624"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17O5",
        "id": "cpd23968",
        "inchikey": "YWHKSSBMSXJUIW-RCVHVDPASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "neopentalenolactone F",
        "notes": [
            "GC"
        ],
        "pka": "1:18:4.08",
        "pkb": "1:16:-7.21;1:19:-4.39",
        "smiles": "CC1(C)CC2C=C(C(=O)[O-])[C@@H]3CC(=O)O[C@]4(CO4)[C@]23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-deoxy-11-oxopentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,3aR,5aS)-1,7,7-trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate; 1-deoxy-11-oxopentalenate; 1-deoxy-11-oxopentalenoic acid",
            "MetaCyc: CPD-13625"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19O3",
        "id": "cpd23969",
        "inchikey": "QNHNMKVZFMGGJB-LIEMUPCESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "1-deoxy-11-oxopentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:4.47",
        "pkb": "1:16:-7.43",
        "smiles": "C[C@@H]1C(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: [(4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol; [4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol",
            "CornCyc: CPD-13626",
            "MetaCyc: CPD-13626",
            "PlantCyc: CPD-13626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.23,
        "deltagerr": 1.83,
        "formula": "C15H24O",
        "id": "cpd23970",
        "inchikey": "TWLSWZMXZCBDMX-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "[4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.86",
        "pkb": "1:16:-1.99",
        "smiles": "CC1(C)CCC=C([C@@H]2CC=C(CO)CC2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde; 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde",
            "CornCyc: CPD-13627",
            "MetaCyc: CPD-13627",
            "PlantCyc: CPD-13627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.16,
        "deltagerr": 1.85,
        "formula": "C15H22O",
        "id": "cpd23971",
        "inchikey": "FITVEUXUZLYLPG-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-4.33",
        "smiles": "CC1(C)CCC=C([C@@H]2CC=C(C=O)CC2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentalenolactone E",
        "abstract_compound": null,
        "aliases": [
            "Name: pentalenolactone E",
            "MetaCyc: CPD-13632"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17O4",
        "id": "cpd23972",
        "inchikey": "VDWJABPVVAYLBS-BRIYQRAZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "pentalenolactone E",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.26",
        "pkb": "1:18:-6.86",
        "smiles": "C=C1C(=O)OC[C@H]2C(C(=O)[O-])=CC3CC(C)(C)C[C@@]132",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-epoxy-12-cis-octadecenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-epoxy-12-cis-octadecenoate; 9,10-epoxy-12-cis-octadecenoic acid",
            "MetaCyc: CPD-13636",
            "PlantCyc: CPD-13636"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 235.84,
        "deltagerr": 1.61,
        "formula": "C18H31O3",
        "id": "cpd23973",
        "inchikey": "FBUKMFOXMZRGRB-YFHOEESVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "9,10-epoxy-12-cis-octadecenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.62",
        "pkb": "1:21:-4.20",
        "smiles": "CCCCC/C=C\\CC1OC1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-epoxy-9-cis-octadecenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13-epoxy-9-cis-octadecenoate; 12,13-epoxy-9-cis-octadecenoic acid",
            "MetaCyc: CPD-13637"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 235.84,
        "deltagerr": 1.61,
        "formula": "C18H31O3",
        "id": "cpd23974",
        "inchikey": "CCPPLLJZDQAOHD-DHZHZOJOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "12,13-epoxy-9-cis-octadecenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.99",
        "pkb": "1:8:-4.20",
        "smiles": "CCCCCC1OC1C/C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neopentalenolactone E",
        "abstract_compound": null,
        "aliases": [
            "Name: neopentalenolactone E",
            "MetaCyc: CPD-13638"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17O4",
        "id": "cpd23975",
        "inchikey": "NMQMLYMVPLMPSU-BRIYQRAZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "neopentalenolactone E",
        "notes": [
            "GC"
        ],
        "pka": "1:18:4.26",
        "pkb": "1:16:-7.17",
        "smiles": "C=C1OC(=O)C[C@H]2C(C(=O)[O-])=CC3CC(C)(C)C[C@@]132",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neopentalenolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: neopentalenolactone",
            "MetaCyc: CPD-13639"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15O5",
        "id": "cpd23976",
        "inchikey": "GHVCEFNVHLESTB-WHLHOXALSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "neopentalenolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:18:4.03",
        "pkb": "1:16:-7.21;1:19:-4.40",
        "smiles": "CC1=C[C@@]23C(C=C(C(=O)[O-])[C@@H]2CC(=O)O[C@]32CO2)C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-N-delta-acetylornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-N-delta-acetylornithine; L-N5-acetylornithine; L-Ndelta-acetylornithine; N5-acetyl-L-ornithine; Ndelta-acetyl-L-ornithine",
            "AraCyc: CPD-13644",
            "MetaCyc: CPD-13644",
            "PlantCyc: CPD-13644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.97,
        "deltagerr": 0.66,
        "formula": "C7H14N2O3",
        "id": "cpd23977",
        "inchikey": "SRXKAYJJGAAOBP-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "L-N-delta-acetylornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.93;1:12:2.35",
        "pkb": "1:8:9.23;1:10:-1.42",
        "smiles": "CC(=O)NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-dehydrogingerdione",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-dehydrogingerdione",
            "MetaCyc: CPD-13645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.4,
        "deltagerr": 1.45,
        "formula": "C17H22O4",
        "id": "cpd23978",
        "inchikey": "FZWNRFAUDBWSKY-QNQPVOBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "6-dehydrogingerdione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.21;1:20:10.08",
        "pkb": "1:18:-5.72;1:19:-5.21;1:20:-5.49;1:21:-4.82",
        "smiles": "CCCCCC(=O)/C=C(O)/C=C/c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-OH-18:2-10t,12c",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z)-9-hydroxyoctadeca-10,12-dienoate; 9-HODE; 9-OH-18:2-10t,12c; 9-hydroperoxy-trienoate; 9-hydroperoxy-trienoic acid",
            "MetaCyc: CPD-13649"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 242.14,
        "deltagerr": 1.36,
        "formula": "C18H31O3",
        "id": "cpd23979",
        "inchikey": "NPDSHTNEKLQQIJ-ZJHFMPGASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "9-OH-18:2-10t,12c",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.80;1:20:4.68",
        "pkb": "1:19:-1.58",
        "smiles": "CCCCC/C=C\\C=C\\C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prosolanapyrone I",
        "abstract_compound": null,
        "aliases": [
            "Name: prosolanapyrone I",
            "MetaCyc: CPD-13653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.68,
        "deltagerr": 2.46,
        "formula": "C18H24O3",
        "id": "cpd23980",
        "inchikey": "HABKBTVBKICYGZ-YAPKZDNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "prosolanapyrone I",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:-7.37;1:20:-4.83",
        "smiles": "C/C=C/C=C/CCCC/C=C/c1cc(OC)c(C)c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "solanapyrone E",
        "abstract_compound": null,
        "aliases": [
            "Name: solanapyrone B; solanapyrone E",
            "MetaCyc: CPD-13658; CPD-13659; solanapyrone-B; solanapyrone-E"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.67,
        "deltagerr": 2.58,
        "formula": "C18H24O4",
        "id": "cpd23981",
        "inchikey": "YJHFAFJKTXEFDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "solanapyrone E",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.77",
        "pkb": "1:19:-2.90;1:20:-7.44;1:21:-4.84",
        "smiles": "COc1cc(C2C(C)C=CC3CCCCC32)oc(=O)c1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "solanapyrone D",
        "abstract_compound": null,
        "aliases": [
            "Name: solanapyrone D",
            "MetaCyc: CPD-13660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.74,
        "deltagerr": 2.61,
        "formula": "C18H22O4",
        "id": "cpd23982",
        "inchikey": "AWQLNKJBXASXDU-IPJQOSJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "solanapyrone D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:20:-7.52;1:21:-4.86",
        "smiles": "COc1cc([C@@H]2[C@H](C)C=C[C@@H]3CCCC[C@H]32)oc(=O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-pyrethrolone",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-pyrethrolone",
            "MetaCyc: CPD-13661",
            "PlantCyc: CPD-13661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.2,
        "deltagerr": 1.51,
        "formula": "C11H14O2",
        "id": "cpd23983",
        "inchikey": "IVGYSSJKFLEVIX-LWTINBJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "(S)-pyrethrolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.37",
        "pkb": "1:12:-3.07;1:13:-5.88",
        "smiles": "C=C/C=C\\CC1=C(C)[C@@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N''-diacetylchitotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N''-diacetylchitotriose; N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",
            "MetaCyc: CPD-13664"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -488.69,
        "deltagerr": 4.62,
        "formula": "C22H40N3O15",
        "id": "cpd23984",
        "inchikey": "DATDAAORWUFBHE-MFDLWANMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.0,
        "name": "N,N''-diacetylchitotriose",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.08;1:25:12.15;1:31:13.82;1:32:11.48;1:33:14.48;1:34:13.43;1:35:12.70",
        "pkb": "1:23:8.42;1:31:-3.63;1:32:-3.51;1:33:-3.52;1:34:-3.52;1:35:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2[NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "30-hydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 30-hydroxy-beta-amyrin",
            "MetaCyc: CPD-13668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.55,
        "deltagerr": 12.68,
        "formula": "C30H50O2",
        "id": "cpd23985",
        "inchikey": "OYONPFUYHNGECE-CQYSPVIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.0,
        "name": "30-hydroxy-beta-amyrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:18.29;1:32:19.49",
        "pkb": "1:31:-1.47;1:32:-0.72",
        "smiles": "CC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11alpha,30-dihydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 11alpha,30-dihydroxy-beta-amyrin",
            "MetaCyc: CPD-13669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.39,
        "deltagerr": 12.64,
        "formula": "C30H50O3",
        "id": "cpd23986",
        "inchikey": "LOBOMSGBFMNHBJ-AQJOBQINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.0,
        "name": "11alpha,30-dihydroxy-beta-amyrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:18.29;1:32:19.93;1:33:19.49",
        "pkb": "1:31:-1.53;1:32:-0.38;1:33:-0.93",
        "smiles": "CC1(C)C2CC[C@]3(C)C([C@H](O)C=C4C5C[C@@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "30-hydroxy-11-oxo-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 30-hydroxy-11-oxo-beta-amyrin",
            "MetaCyc: CPD-13670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.38,
        "deltagerr": 12.64,
        "formula": "C30H48O3",
        "id": "cpd23987",
        "inchikey": "JCGXIYQLRYPHDG-ZBYJLJTQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "30-hydroxy-11-oxo-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.67;1:31:18.29;1:33:19.49",
        "pkb": "1:31:-1.47;1:32:-5.10;1:33:-0.72",
        "smiles": "CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phaeophytin b",
        "abstract_compound": null,
        "aliases": [
            "Name: phaeophytin b",
            "MetaCyc: CPD-13672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H70N4O6",
        "id": "cpd23988",
        "inchikey": "PROTXRDBJPCNCE-LCEKIETQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.0,
        "name": "phaeophytin b",
        "notes": [
            "GC"
        ],
        "pka": "1:39:12.44",
        "pkb": "1:3:-7.12;1:4:-7.87;1:6:-6.39;1:7:4.50;1:8:2.74;1:9:-1.99",
        "smiles": "C=CC1=C(C)/C2=C/C3=N/C(=C4\\C5=N/C(=C\\C6=N/C(=C\\C1=N2)C(C=O)=C6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3 beta-hydroxy-7,12-diketocholanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3 beta-hydroxy-7,12-diketocholanate; 3 beta-hydroxy-7,12-diketocholanic acid",
            "MetaCyc: CPD-13677"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -152.87,
        "deltagerr": 7.08,
        "formula": "C24H35O5",
        "id": "cpd23989",
        "inchikey": "MAFJMPFLJJCSTB-WZEKGQGHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "3 beta-hydroxy-7,12-diketocholanate",
        "notes": [
            "GC"
        ],
        "pka": "1:25:18.36;1:29:4.35",
        "pkb": "1:25:-1.33;1:26:-7.16;1:27:-7.76",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cholest-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: cholest-dien-3-one",
            "MetaCyc: CPD-13679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.59,
        "deltagerr": 6.84,
        "formula": "C27H42O",
        "id": "cpd23990",
        "inchikey": "AARSTNLEOKIRTL-GYKMGIIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "cholest-dien-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:18.39",
        "pkb": "1:28:-5.00",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-naphthol glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-naphthol glucoside; 2NAG; beta-naphthol glucoside",
            "AraCyc: CPD-13683",
            "MetaCyc: CPD-13683",
            "PlantCyc: CPD-13683"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.99,
        "deltagerr": 1.69,
        "formula": "C16H18O6",
        "id": "cpd23991",
        "inchikey": "MWHKPYATGMFFPI-IBEHDNSVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "2-naphthol glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.03;1:18:13.20;1:19:14.42;1:20:12.20",
        "pkb": "1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:21:-5.36;1:22:-4.30",
        "smiles": "OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cholest-5-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: cholest-5-en-3-one",
            "AraCyc: CPD-13684",
            "CornCyc: CPD-13684",
            "MetaCyc: CPD-13684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.13,
        "deltagerr": 6.9,
        "formula": "C27H44O",
        "id": "cpd23992",
        "inchikey": "GGCLNOIGPMGLDB-GYKMGIIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "cholest-5-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:16.17",
        "pkb": "1:28:-7.43",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-naphthol 6'-O-malonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-naphthol 6'-O-malonylglucoside; 2NAGM",
            "AraCyc: CPD-13685",
            "MetaCyc: CPD-13685",
            "PlantCyc: CPD-13685"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.04,
        "deltagerr": 1.73,
        "formula": "C19H19O9",
        "id": "cpd23993",
        "inchikey": "AUARYYUGYYPPDD-LQDZTQBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "2-naphthol 6'-O-malonylglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.41;1:23:13.21;1:24:14.74;1:25:12.20",
        "pkb": "1:22:-7.17;1:23:-3.65;1:24:-3.68;1:25:-3.95;1:27:-5.35;1:28:-4.30",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-naphthol glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-naphthol glucoside; 1NAG; alpha-naphthol glucoside",
            "AraCyc: CPD-13686",
            "MetaCyc: CPD-13686",
            "PlantCyc: CPD-13686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.99,
        "deltagerr": 1.69,
        "formula": "C16H18O6",
        "id": "cpd23994",
        "inchikey": "CVAOQMBKGUKOIZ-IBEHDNSVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "1-naphthol glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.03;1:18:13.20;1:19:14.42;1:20:12.20",
        "pkb": "1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:21:-5.38;1:22:-4.30",
        "smiles": "OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-naphthol 6'-O-malonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-naphthol 6'-O-malonylglucoside; 1NAGM",
            "AraCyc: CPD-13687",
            "MetaCyc: CPD-13687",
            "PlantCyc: CPD-13687"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.04,
        "deltagerr": 1.73,
        "formula": "C19H19O9",
        "id": "cpd23995",
        "inchikey": "QNRFNDGWEROWPJ-LQDZTQBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "1-naphthol 6'-O-malonylglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.40;1:23:13.21;1:24:14.74;1:25:12.20",
        "pkb": "1:22:-7.17;1:23:-3.65;1:24:-3.68;1:25:-3.95;1:27:-5.37;1:28:-4.30",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylumbelliferone 6'-O-malonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylumbelliferone 6'-O-malonylglucoside",
            "AraCyc: CPD-13688",
            "MetaCyc: CPD-13688",
            "PlantCyc: CPD-13688"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -340.84,
        "deltagerr": 2.31,
        "formula": "C19H19O11",
        "id": "cpd23996",
        "inchikey": "AYSIYQZBMZTTTC-DCCCRPSOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "4-methylumbelliferone 6'-O-malonylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:3.40;1:24:13.21;1:25:14.74;1:26:12.20",
        "pkb": "1:22:-7.38;1:23:-6.77;1:24:-3.65;1:25:-3.68;1:26:-3.95;1:28:-5.35;1:30:-4.30",
        "smiles": "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxocholest-4-en-26-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-3-oxo-4-cholesten-26-oate; (25S)-3-oxocholest-4-en-26-oate; (25S)-3-oxocholest-4-en-26-oic acid; 3-oxocholest-4-en-26-oate; 3-oxocholest-4-en-26-oic acid",
            "AraCyc: CPD-13689",
            "CornCyc: CPD-13689",
            "MetaCyc: CPD-13689"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.87,
        "deltagerr": 6.89,
        "formula": "C27H41O3",
        "id": "cpd23997",
        "inchikey": "PSXQJZDFWDKBIP-KMPPVSSLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "3-oxocholest-4-en-26-oate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.52;1:30:4.83",
        "pkb": "1:28:-4.82",
        "smiles": "C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxocholest-4-en-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-3-oxocholest-4-en-26-oyl-CoA; (25S)-cholest-4-en-3-one-26-oyl-CoA; 3-oxocholest-4-en-26-oyl-CoA; cholest-4-en-3-one-26-oyl-CoA",
            "AraCyc: CPD-13691",
            "CornCyc: CPD-13691",
            "MetaCyc: CPD-13691"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -757.95,
        "deltagerr": 8.02,
        "formula": "C48H72N7O18P3S",
        "id": "cpd23998",
        "inchikey": "QHTNQHCVKNUPEI-ZAXAEIALSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1163.0,
        "name": "3-oxocholest-4-en-26-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:58:12.61;1:62:0.92;1:64:5.94;1:65:0.83;1:67:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:58:-3.87",
        "smiles": "C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxocholest-4,24-dien-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxocholest-4,24-dien-26-oyl-CoA; cholest-4,24-dien-3-one-26-oyl-CoA",
            "MetaCyc: CPD-13692"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -737.7,
        "deltagerr": 8.03,
        "formula": "C48H70N7O18P3S",
        "id": "cpd23999",
        "inchikey": "GPXOWXUADRQDFI-HFKOAXHOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1161.0,
        "name": "3-oxocholest-4,24-dien-26-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:58:12.61;1:62:0.92;1:64:5.94;1:65:0.83;1:67:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:58:-3.87",
        "smiles": "C/C(=C\\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-hydroxy-3-oxocholest-4-en-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA; cholest-4-en-24-ol-3-one-26-oyl-CoA",
            "AraCyc: CPD-13694",
            "CornCyc: CPD-13694",
            "MetaCyc: CPD-13694"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -795.99,
        "deltagerr": 8.03,
        "formula": "C48H72N7O19P3S",
        "id": "cpd24000",
        "inchikey": "LPAPCIXIEIQRQA-OQRFGCRRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1179.0,
        "name": "24-hydroxy-3-oxocholest-4-en-26-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:59:12.61;1:63:0.92;1:65:5.94;1:66:0.83;1:68:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:59:-3.87",
        "smiles": "CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,24-dioxocholest-4-en-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,24-dioxocholest-4-en-26-oyl-CoA; cholest-4-en--3,24,dione-26-oyl-CoA",
            "AraCyc: CPD-13695",
            "CornCyc: CPD-13695",
            "MetaCyc: CPD-13695"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -787.97,
        "deltagerr": 8.03,
        "formula": "C48H70N7O19P3S",
        "id": "cpd24001",
        "inchikey": "ZVFUUGBGZMBUAN-KZNRQMKSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1177.0,
        "name": "3,24-dioxocholest-4-en-26-oyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:27:11.71;1:63:0.92;1:65:5.94;1:66:0.83;1:68:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06",
        "smiles": "CC(C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxochol-4-en-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxochol-4-en-24-oyl-CoA",
            "MetaCyc: CPD-13696"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -761.0,
        "deltagerr": 8.0,
        "formula": "C45H66N7O18P3S",
        "id": "cpd24002",
        "inchikey": "VVQGMUPGBRZRFY-ABDXREKHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1121.0,
        "name": "3-oxochol-4-en-24-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxochol-4,22-dien-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxochol-4,22-dien-24-oyl-CoA",
            "MetaCyc: CPD-13697"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -740.19,
        "deltagerr": 8.01,
        "formula": "C45H64N7O18P3S",
        "id": "cpd24003",
        "inchikey": "KECDKXTVBMMQTC-FZQSAGNESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1119.0,
        "name": "3-oxochol-4,22-dien-24-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "C[C@H](/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-hydroxy-3-oxochol-4-en-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-hydroxy-3-oxochol-4-en-24-oyl-CoA",
            "AraCyc: CPD-13698",
            "CornCyc: CPD-13698",
            "MetaCyc: CPD-13698"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -799.04,
        "deltagerr": 8.01,
        "formula": "C45H66N7O19P3S",
        "id": "cpd24004",
        "inchikey": "PWKWOPLMMQRHSP-FILDTDSGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1137.0,
        "name": "22-hydroxy-3-oxochol-4-en-24-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87",
        "smiles": "C[C@H](C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,22-dioxochol-4-en-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,22-dioxochol-4-en-24-oyl-CoA",
            "AraCyc: CPD-13699",
            "CornCyc: CPD-13699",
            "MetaCyc: CPD-13699"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -791.02,
        "deltagerr": 8.01,
        "formula": "C45H64N7O19P3S",
        "id": "cpd24005",
        "inchikey": "MUOUYOUSQGFFIP-GDRSPGQTSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1135.0,
        "name": "3,22-dioxochol-4-en-24-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.03;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06",
        "smiles": "C[C@H](C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-one-23,24-bisnorchol-4-en-22-yl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-one-23,24-bisnorchol-4-en-22-yl-CoA; 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; 3-oxo-4-pregnene-20-carboxyl-CoA; 4-BNC-CoA; androst-4-en-3-one-17-propanoyl-CoA; pregenenone-coA",
            "AraCyc: CPD-13700",
            "CornCyc: CPD-13700",
            "MetaCyc: CPD-13700"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -764.24,
        "deltagerr": 7.99,
        "formula": "C43H62N7O18P3S",
        "id": "cpd24006",
        "inchikey": "CJJBDUCNUMWUJX-ZKTJOKCMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1093.0,
        "name": "3-one-23,24-bisnorchol-4-en-22-yl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:53:12.61;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:53:-3.87",
        "smiles": "C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-hydroxy-4-androstene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-hydroxy-4-androstene-3,17-dione; 9alpha-hydroxy-androst-4-en-3,17-dione; 9alpha-hydroxy-androstenedione",
            "MetaCyc: CPD-13706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.42,
        "deltagerr": 9.5,
        "formula": "C19H26O3",
        "id": "cpd24007",
        "inchikey": "SNMVJSSWZSJOGL-PLOWYNNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "9alpha-hydroxy-4-androstene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.17",
        "pkb": "1:20:-5.14;1:21:-7.48;1:22:0.38",
        "smiles": "C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-testosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-testosterone",
            "MetaCyc: CPD-13707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd24008",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5alpha-testosterone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMSeP-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: DMSeP-amine; dimethylselenopropanoate-amine; dimethylselenopropionate-amine",
            "MetaCyc: CPD-13719",
            "PlantCyc: CPD-13719"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H15NSe",
        "id": "cpd24009",
        "inchikey": "BEZWFOOGYOXQPU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "DMSeP-amine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:10.09",
        "smiles": "C[Se+](C)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dimethylselenopropionaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dimethylselenopropionaldehyde; DMSeP-aldehyde",
            "MetaCyc: CPD-13720",
            "PlantCyc: CPD-13720"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11OSe",
        "id": "cpd24010",
        "inchikey": "FGNDBYKOPHPOBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-dimethylselenopropionaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.10",
        "pkb": "1:6:-7.03",
        "smiles": "C[Se+](C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peroxydisulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: ammonium peroxydisulfate; ammonium persulfate; peroxydisulfate",
            "MetaCyc: CPD-13724; CPD-8916",
            "PlantCyc: CPD-8916"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.0,
        "deltagerr": 1.4,
        "formula": "O8S2",
        "id": "cpd24011",
        "inchikey": "JRKICGRDRMAZLK-UHFFFAOYSA-L",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 194.0,
        "name": "peroxydisulfate",
        "notes": [
            "GC",
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        ],
        "pka": "1:1:-3.48;1:6:-2.77",
        "pkb": "",
        "smiles": "O=S(=O)([O-])OOS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-[-2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: O-[-2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose",
            "MetaCyc: CPD-13725"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -125.96,
        "deltagerr": 1.31,
        "formula": "C19H31N2O13",
        "id": "cpd24012",
        "inchikey": "SJKBAJLKHOPUHW-NNRGKNABSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "O-[-2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:20:12.83;1:21:12.24;1:22:14.97;1:23:14.42;1:26:13.25;1:27:13.70;1:28:3.39;1:30:11.50",
        "pkb": "1:22:-2.98;1:23:-2.98;1:26:-3.64;1:27:-3.52;1:30:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylchroman",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylchroman; 3,4-dihydro-2-phenyl-2H-1-benzopyran; flavan",
            "MetaCyc: CPD-13729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.34,
        "deltagerr": 1.59,
        "formula": "C15H14O",
        "id": "cpd24013",
        "inchikey": "QOLIPNRNLBQTAU-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "2-phenylchroman",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:16:-4.88",
        "smiles": "c1ccc(C2CCc3ccccc3O2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-alpha-D-nigerosylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-alpha-D-nigerosylglucose; nigerosyl-alpha-(1->4)-D-glucose",
            "MetaCyc: CPD-13732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.81,
        "deltagerr": 0.89,
        "formula": "C18H32O16",
        "id": "cpd24014",
        "inchikey": "ODDPRQJTYDIWJU-XSWYGTBLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "4-alpha-D-nigerosylglucose",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:22:13.15;1:23:12.78;1:24:14.24;1:25:13.55;1:26:14.88;1:27:12.39;1:28:11.96;1:29:11.22",
        "pkb": "1:22:-3.65;1:23:-3.66;1:24:-3.68;1:25:-3.69;1:26:-3.94;1:27:-3.95;1:28:-3.95;1:29:-4.39",
        "smiles": "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferriheme a",
        "abstract_compound": null,
        "aliases": [
            "Name: ferriheme a",
            "MetaCyc: CPD-13733"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H54FeN4O6",
        "id": "cpd24015",
        "inchikey": "HIXFOFPPNIASLP-PRYGPKJJSA-J",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "ferriheme a",
        "notes": [
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        "pka": "1:55:14.45;1:56:3.92;1:58:3.31",
        "pkb": "1:54:-7.53;1:55:-3.04",
        "smiles": "C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-]31n3c(c(C)c([C@@H](O)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferroheme a",
        "abstract_compound": null,
        "aliases": [
            "Name: ferroheme a",
            "MetaCyc: CPD-13734"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H54FeN4O6",
        "id": "cpd24016",
        "inchikey": "ZGGYGTCPXNDTRV-PRYGPKJJSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "ferroheme a",
        "notes": [
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        "pka": "1:55:14.45;1:56:3.92;1:58:3.31",
        "pkb": "1:54:-7.53;1:55:-3.04",
        "smiles": "C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c([C@@H](O)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-one-23,24-bisnorchol-4-en-22-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-one-23,24-bisnorchol-4-en-22-oate; 3-oxo-23,24-bisnorchol-4-en-22-oate; 3-oxo-23,24-bisnorchol-4-en-22-oic acid; 4-BNC",
            "MetaCyc: CPD-13737"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.16,
        "deltagerr": 6.88,
        "formula": "C22H31O3",
        "id": "cpd24017",
        "inchikey": "QETBTXOVEBTJQH-WAMTXRNCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3-one-23,24-bisnorchol-4-en-22-oate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:18.52;1:24:4.76",
        "pkb": "1:23:-4.82",
        "smiles": "C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-BNC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-BNC; 3-one-23,24-bisnorchol-1,4-dien-22-oate; 3-oxo-23,24-bisnorchol-1,4-dien-22-oate; 3-oxo-23,24-bisnorchol-1,4-dien-22-oic acid",
            "MetaCyc: CPD-13738"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.15,
        "deltagerr": 6.82,
        "formula": "C22H29O3",
        "id": "cpd24018",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "1,4-BNC",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:4:18.39;1:24:4.78",
        "pkb": "1:23:-5.00",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-BNC-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-BNC-CoA; 3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA; 3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA",
            "MetaCyc: CPD-13739"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -755.23,
        "deltagerr": 7.98,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1091.0,
        "name": "1,4-BNC-CoA",
        "notes": [
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        "pka": "1:53:12.61;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Gal-1->2-(GlcUA-1->2)-Man-1->3-Gal",
        "abstract_compound": null,
        "aliases": [
            "Name: Gal-1->2-(GlcUA-1->2)-Man-1->3-Gal; Gal-alpha(1->3)-[GlcA-beta(1->2)-Man]-alpha(1->3)-Gal",
            "MetaCyc: CPD-13740"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -274.19,
        "deltagerr": 1.4,
        "formula": "C26H43O21",
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        "linked_compound": null,
        "mass": 694.0,
        "name": "Gal-1->2-(GlcUA-1->2)-Man-1->3-Gal",
        "notes": [
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            "EQU"
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        "pka": "1:21:19.81;1:33:12.60;1:34:14.78;1:35:12.96;1:36:13.70;1:37:13.29;1:38:12.06;1:39:3.06",
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    },
    {
        "abbreviation": "9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-CoA; 9alpha-hydroxy-4-BNC-CoA; 9alpha-hydroxy-androst-4-en-3-one-17-propanoyl-CoA",
            "MetaCyc: CPD-13742"
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        "charge": -4,
        "comprised_of": null,
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        "id": "cpd24021",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1109.0,
        "name": "9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-CoA",
        "notes": [
            "GC",
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        ],
        "pka": "1:53:12.61;1:58:0.92;1:60:5.94;1:61:0.83;1:63:3.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "9alpha-hydroxy-1,4-BNC-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9alpha-hydroxy-1,4-BNC-CoA; 9alpha-hydroxy-3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA; 9alpha-hydroxy-3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA",
            "MetaCyc: CPD-13743"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -803.22,
        "deltagerr": 10.32,
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        "id": "cpd24022",
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        "linked_compound": null,
        "mass": 1107.0,
        "name": "9alpha-hydroxy-1,4-BNC-CoA",
        "notes": [
            "GC",
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        "pka": "1:53:12.61;1:58:0.92;1:60:5.94;1:61:0.83;1:63:3.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate; 3-oxo-9-hydroxy-23,24-bisnorchol-4-en-22-oate; 3-oxo-9-hydroxy-23,24-bisnorchol-4-en-22-oic acid; 9-hydroxy-4-BNC",
            "MetaCyc: CPD-13744"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -113.15,
        "deltagerr": 9.5,
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        "mass": 360.0,
        "name": "3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate",
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        "pka": "1:4:18.17;1:24:4.64",
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        "source": "Primary Database"
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    {
        "abbreviation": "mannobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-13746; mannobiose",
            "MetaCyc: CPD-13746"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "mannobiose",
        "notes": [
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        "pka": "1:13:15.22;1:14:14.78;1:15:12.80;1:16:14.00;1:17:13.32;1:18:14.41;1:19:12.17;1:20:11.25",
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        "source": "Primary Database"
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    {
        "abbreviation": "3-oxo-23,24-bisnorchol-4,17(20)-dien-22-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-23,24-bisnorchol-4,17(20)-dien-22-oyl-CoA; 3-oxo-4,17-pregnadiene-20-carboxyl-CoA",
            "MetaCyc: CPD-13751"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -727.91,
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        "mass": 1091.0,
        "name": "3-oxo-23,24-bisnorchol-4,17(20)-dien-22-oyl-CoA",
        "notes": [
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        "pka": "1:53:12.61;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
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    {
        "abbreviation": "3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA; 3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA",
            "MetaCyc: CPD-13752"
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": 1109.0,
        "name": "3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA",
        "notes": [
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        "pka": "1:53:12.61;1:58:0.92;1:60:5.94;1:61:0.83;1:63:3.27",
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    },
    {
        "abbreviation": "3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA; HIP-CoA",
            "AraCyc: CPD-13754",
            "CornCyc: CPD-13754",
            "MetaCyc: CPD-13754"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -826.52,
        "deltagerr": 4.92,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 987.0,
        "name": "3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA",
        "notes": [
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        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA; 5OH-HIP-CoA",
            "AraCyc: CPD-13755",
            "CornCyc: CPD-13755",
            "MetaCyc: CPD-13755"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -833.08,
        "deltagerr": 4.96,
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        "id": "cpd24028",
        "inchikey": "AKNIQSRWPADUMX-ODLRQIBISA-J",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 989.0,
        "name": "5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA",
            "MetaCyc: CPD-13756"
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        "charge": -4,
        "comprised_of": null,
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        "mass": 987.0,
        "name": "(2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA",
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        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
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    },
    {
        "abbreviation": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA",
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        "aliases": [
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            "AraCyc: CPD-13757",
            "CornCyc: CPD-13757",
            "MetaCyc: CPD-13757"
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        "charge": -4,
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        "mass": 1005.0,
        "name": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA",
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    {
        "abbreviation": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-oxopropanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: CPD-13758",
            "CornCyc: CPD-13758",
            "MetaCyc: CPD-13758"
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        "charge": -4,
        "comprised_of": null,
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        "mass": 1003.0,
        "name": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-oxopropanoyl-CoA",
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        "pka": "1:12:10.48;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
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        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxylate",
            "MetaCyc: CPD-13759"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.24,
        "deltagerr": 3.33,
        "formula": "C11H15O4",
        "id": "cpd24032",
        "inchikey": "SGOHPGDCWYIGSZ-NJANEAIBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.96;1:14:4.28",
        "pkb": "1:12:-2.94;1:13:-7.48",
        "smiles": "C[C@]12CC[C@@H](O)[C@@H](C(=O)[O-])[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate; 5OH-HIP",
            "MetaCyc: CPD-13761"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.0,
        "deltagerr": 3.33,
        "formula": "C13H19O4",
        "id": "cpd24033",
        "inchikey": "PTOAZNZPJAHUEF-XHSYRHOGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.36;1:17:4.51",
        "pkb": "1:14:-0.89;1:15:-7.48",
        "smiles": "C[C@]12CC[C@@H](O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7S,8S,9Z,12Z)-7,8-dihydroxy-9,12-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S,8S,9Z,12Z)-7,8-dihydroxy-9,12-octadecadienoate; (9Z,12Z)-(7S,8S)-11-dihydroxyoctadeca-9,12-dienoate",
            "MetaCyc: CPD-13766"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 203.79,
        "deltagerr": 1.28,
        "formula": "C18H31O4",
        "id": "cpd24034",
        "inchikey": "NMONGVDUESEHOK-IFNSTYGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "(7S,8S,9Z,12Z)-7,8-dihydroxy-9,12-octadecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.67;1:20:15.16;1:21:4.53",
        "pkb": "1:19:-3.31;1:20:-3.17",
        "smiles": "CCCCC/C=C\\C/C=C\\[C@@H](O)[C@@H](O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9R,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9R)-HPODE; (9R,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate; (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate",
            "MetaCyc: CPD-13768"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.17,
        "deltagerr": 1.51,
        "formula": "C18H31O4",
        "id": "cpd24035",
        "inchikey": "JGUNZIWGNMQSBM-WXUVIADPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "(9R,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.68;1:21:11.71",
        "pkb": "1:21:-4.24;1:22:-5.09",
        "smiles": "CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMSeP",
        "abstract_compound": null,
        "aliases": [
            "Name: DMSeP; dimethylselenoniopropanoate; dimethylselenoniopropionate",
            "MetaCyc: CPD-13770",
            "PlantCyc: CPD-13770"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10O2Se",
        "id": "cpd24036",
        "inchikey": "DBCGWLLKQUWQLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "DMSeP",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.08",
        "pkb": "",
        "smiles": "C[Se+](C)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-phenyloxirane",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Phenyloxirane; (S)-2-phenyloxirane; (S)-Styrene oxide",
            "KEGG: C20782",
            "MetaCyc: CPD-13773"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.53,
        "deltagerr": 1.05,
        "formula": "C8H8O",
        "id": "cpd24037",
        "inchikey": "AWMVMTVKBNGEAK-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "(S)-2-phenyloxirane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.21",
        "smiles": "c1ccc([C@H]2CO2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucopyranose",
            "MetaCyc: CPD-13775"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.88,
        "deltagerr": 1.52,
        "formula": "C16H26N3O13P2",
        "id": "cpd24038",
        "inchikey": "MXOBHOLDACULIR-YIQYKESKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.0,
        "name": "dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:10.13;1:20:14.04;1:21:12.82;1:25:3.18;1:27:1.73",
        "pkb": "1:17:9.47;1:20:-3.24;1:21:-3.76;1:29:-4.88;1:30:-4.17",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)C[C@H]([NH3+])[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-oxo-3,4,6-trideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-dehydro-4,6-deoxy-alpha-D-glucose; dTDP-3-oxo-3,4,6-trideoxy-alpha-D-glucopyranose",
            "MetaCyc: CPD-13777"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -415.87,
        "deltagerr": 1.6,
        "formula": "C16H22N2O14P2",
        "id": "cpd24039",
        "inchikey": "RZMOCWAVIGQAOB-DIRLFQLBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-3-oxo-3,4,6-trideoxy-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.26;1:17:9.95;1:19:14.01;1:21:11.66;1:25:3.18;1:27:1.73",
        "pkb": "1:19:-3.24;1:21:-4.27;1:30:-4.31",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)CC(=O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose; alpha-D-desosamine",
            "MetaCyc: CPD-13780"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -92.51,
        "deltagerr": 1.78,
        "formula": "C8H18NO3",
        "id": "cpd24040",
        "inchikey": "ZOYWWAGVGBSJDL-CWKFCGSDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.71;1:11:11.38",
        "pkb": "1:9:8.78;1:10:-3.74;1:11:-4.37;1:12:-5.03",
        "smiles": "C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@@H](O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose",
            "MetaCyc: CPD-13781"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -385.39,
        "deltagerr": 1.39,
        "formula": "C16H26N3O14P2",
        "id": "cpd24041",
        "inchikey": "KVYJLJOGNUNRJK-HALQBZCBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:18:10.02;1:20:14.18;1:21:13.55;1:22:12.67;1:26:3.18;1:28:1.73",
        "pkb": "1:17:9.06;1:20:-3.24;1:21:-3.44;1:22:-3.79;1:31:-4.31",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-caryolan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-caryolan-1-ol",
            "MetaCyc: CPD-13787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd24042",
        "inchikey": "FUQAYSQLAOJBBC-OSRDXIQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(-)-caryolan-1-ol",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:16:-0.19",
        "smiles": "CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)CCC[C@]2(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GGMeSeCys",
        "abstract_compound": null,
        "aliases": [
            "Name: GGMeSeCys; Glu-Se-methylselenocysteine; L-gamma-glutamyl-Se-methylselenocysteine; gamma-L-glutamyl-Se-methyl-L-selenocysteine; gamma-L-glutamyl-Se-methyl-seleno-L-cysteine; gamma-L-glutamyl-Se-methyl-selenocysteine; gamma-glutamyl-methylselenocysteine; glutamylselenomethylselenocysteine",
            "MetaCyc: CPD-13788"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N2O5Se",
        "id": "cpd24043",
        "inchikey": "IEFQLTYCECVOLL-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "GGMeSeCys",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.15;1:13:1.28;1:15:3.31",
        "pkb": "1:10:9.31;1:12:-1.86",
        "smiles": "C[Se]C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-methyl-alpha-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-methyl-alpha-D-glucuronate; 4-O-methyl-alpha-D-glucuronic acid",
            "MetaCyc: CPD-13789"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -140.91,
        "deltagerr": 0.4,
        "formula": "C7H11O7",
        "id": "cpd24044",
        "inchikey": "WGLLPAPKWFDHHV-RLZVPWTLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "4-O-methyl-alpha-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.91;1:9:14.30;1:10:3.34;1:12:11.32",
        "pkb": "1:8:-3.69;1:9:-3.95;1:12:-4.40;1:13:-3.98;1:14:-4.67",
        "smiles": "CO[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-24-ethyl-cholest-5-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-24-ethyl-cholest-5-ene",
            "AraCyc: CPD-13793",
            "CornCyc: CPD-13793",
            "MetaCyc: CPD-13793"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 23.56,
        "deltagerr": 6.91,
        "formula": "C29H48O",
        "id": "cpd24045",
        "inchikey": "KYOFIJXMVNQYFC-XJZKHKOHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "3-oxo-24-ethyl-cholest-5-ene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:16.17",
        "pkb": "1:30:-7.43",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-24-ethyl-cholest-4-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-24-ethyl-cholest-4-ene",
            "MetaCyc: CPD-13794"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.01,
        "deltagerr": 6.92,
        "formula": "C29H48O",
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        "inchikey": "RUVUHIUYGJBLGI-XJZKHKOHSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "3-oxo-24-ethyl-cholest-4-ene",
        "notes": [
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        ],
        "pka": "1:10:18.52",
        "pkb": "1:30:-4.82",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-24-ethyl-26-hydroxy-cholest-4-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-24-ethyl-26-hydroxy-cholest-4-ene",
            "MetaCyc: CPD-13796"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.22,
        "deltagerr": 6.91,
        "formula": "C29H48O2",
        "id": "cpd24047",
        "inchikey": "DZCPQGCMXCDBKV-XXIXIULKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "3-oxo-24-ethyl-26-hydroxy-cholest-4-ene",
        "notes": [
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        ],
        "pka": "1:9:18.52;1:30:17.68",
        "pkb": "1:30:-1.63;1:31:-4.82",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-24-ethyl-cholest-4,24-dien-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-24-ethyl-cholest-4,24-dien-26-oyl-CoA",
            "MetaCyc: CPD-13797"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -736.83,
        "deltagerr": 8.08,
        "formula": "C50H74N7O18P3S",
        "id": "cpd24048",
        "inchikey": "ARNXOEVEQJXSEK-VVAMWYHRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1191.0,
        "name": "3-oxo-24-ethyl-cholest-4,24-dien-26-oyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:60:12.61;1:64:0.92;1:66:5.94;1:67:0.83;1:69:3.27",
        "pkb": "1:54:4.89;1:55:-7.46;1:56:-1.06;1:60:-3.87",
        "smiles": "CC/C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-24-ethyl-26-al-cholest-4-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-24-ethyl-26-al-cholest-4-ene",
            "MetaCyc: CPD-13798"
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        "charge": 0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "3-oxo-24-ethyl-26-al-cholest-4-ene",
        "notes": [
            "GC",
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        "pka": "1:9:18.69;1:20:18.03",
        "pkb": "1:30:-7.02;1:31:-4.81",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-24-(isopropanoyl)-cholest-4,24-dien-26-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-24-(isopropanoyl)-cholest-4,24-dien-26-oyl-CoA",
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        "charge": -5,
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        "mass": 1235.0,
        "name": "3-oxo-24-(isopropanoyl)-cholest-4,24-dien-26-oyl-CoA",
        "notes": [
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        "pka": "1:65:4.36;1:67:0.92;1:69:5.95;1:70:0.83;1:72:3.25",
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    },
    {
        "abbreviation": "3-oxo-24-hydroxy-24-(isopropanoate)-cholest-4-en-26-oyl-CoA",
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        "aliases": [
            "Name: 3-oxo-24-hydroxy-24-(isopropanoate)-cholest-4-en-26-oyl-CoA",
            "MetaCyc: CPD-13800"
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        "name": "3-oxo-24-hydroxy-24-(isopropanoate)-cholest-4-en-26-oyl-CoA",
        "notes": [
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        "pka": "1:64:4.41;1:68:0.92;1:70:5.96;1:71:0.82;1:73:3.25",
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    },
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        "abbreviation": "3,24-dioxo-cholest-4-en-26-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,24-dioxo-cholest-4-en-26-oate",
            "MetaCyc: CPD-13801"
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        "mass": 428.0,
        "name": "3,24-dioxo-cholest-4-en-26-oate",
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    },
    {
        "abbreviation": "3-oxo-24-ethyl-cholest-4-en-26-oyl-CoA",
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        "mass": 1193.0,
        "name": "3-oxo-24-ethyl-cholest-4-en-26-oyl-CoA",
        "notes": [
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        "pka": "1:60:12.61;1:64:0.92;1:66:5.94;1:67:0.83;1:69:3.27",
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            "MetaCyc: CPD-13803"
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        "name": "3-oxo-24-ethyl-cholest-4-en-26-oate",
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    },
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        "aliases": [
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            "MetaCyc: CPD-13811",
            "PlantCyc: CPD-13811"
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        "charge": 0,
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        "name": "(2R)-4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside",
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        "pka": "1:16:15.03;1:17:13.20;1:18:14.42;1:19:12.21;1:21:7.90",
        "pkb": "1:16:-2.98;1:17:-3.65;1:18:-3.68;1:19:-3.95;1:21:-5.91;1:22:-5.56;1:23:-4.13;1:24:-4.86",
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        "source": "Primary Database"
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    {
        "abbreviation": "(2R)-4,7-dihydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside",
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            "CornCyc: CPD-13812",
            "MetaCyc: CPD-13812",
            "PlantCyc: CPD-13812"
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        "mass": 359.0,
        "name": "(2R)-4,7-dihydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "hexahydroindanone-coA",
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        "charge": -4,
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        "deltagerr": 4.95,
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        "linked_compound": null,
        "mass": 973.0,
        "name": "hexahydroindanone-coA",
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        "abbreviation": "CPD-13838",
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        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "pka": "1:47:19.41;1:76:12.54;1:77:12.96;1:80:12.18;1:81:11.76;1:83:2.77;1:85:3.26;1:88:2.28",
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        "deltagerr": 10000000.0,
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    },
    {
        "abbreviation": "3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose",
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        "source": "Primary Database"
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        "mass": 590.0,
        "name": "UDP-4-amino-4,6-dideoxy-alpha-D-N-acetyl-D-glucosamine",
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        "abbreviation": "UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose",
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        "aliases": [
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        "charge": -2,
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        "mass": 591.0,
        "name": "UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose",
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        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-dATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxyisoguanosine triphosphate; 2-hydroxy-2'-deoxyadenosine 5'-triphosphate; 2-hydroxy-dATP",
            "MetaCyc: CPD-13851"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -557.06,
        "deltagerr": 1.63,
        "formula": "C10H13N5O13P3",
        "id": "cpd24064",
        "inchikey": "UOACBPRDWRDEHJ-KVQBGUIXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 507.0,
        "name": "2-hydroxy-dATP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:10.63;1:16:13.98;1:19:2.73;1:20:7.42;1:22:3.36;1:24:0.88",
        "pkb": "1:12:2.20;1:13:-4.33;1:16:-3.24",
        "smiles": "Nc1nc(=O)[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosahexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate; (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid; tetracosahexanoate; tetracosahexanoic acid",
            "MetaCyc: CPD-13854"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 403.49,
        "deltagerr": 2.42,
        "formula": "C24H35O2",
        "id": "cpd24065",
        "inchikey": "YHGJECVSSKXFCJ-KUBAVDMBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "tetracosahexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:4.92",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: methacrylate; methacrylic acid",
            "EcoCyc: CPD-13859",
            "MetaCyc: CPD-13859"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.61,
        "deltagerr": 0.31,
        "formula": "C4H5O2",
        "id": "cpd24066",
        "inchikey": "CERQOIWHTDAKMF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "methacrylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.66",
        "pkb": "",
        "smiles": "C=C(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-cadinol",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-cadinol",
            "MetaCyc: CPD-13861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.93,
        "deltagerr": 2.02,
        "formula": "C15H26O",
        "id": "cpd24067",
        "inchikey": "ISOIDIYKQYJGMC-AUXXQLBISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "delta-cadinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:19.17",
        "pkb": "1:16:-0.98",
        "smiles": "CC1=CC[C@H](C(C)C)C2CC(C)(O)CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "viridiflorol",
        "abstract_compound": null,
        "aliases": [
            "Name: viridiflorol",
            "MetaCyc: CPD-13864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.6,
        "deltagerr": 3.75,
        "formula": "C15H26O",
        "id": "cpd24068",
        "inchikey": "AYXPYQRXGNDJFU-IMNVLQEYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "viridiflorol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-0.51",
        "smiles": "C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-isopimara-8,15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-isopimara-8,15-diene; isopimara-8(14)15-diene",
            "MetaCyc: CPD-13869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.82,
        "deltagerr": 4.16,
        "formula": "C20H32",
        "id": "cpd24069",
        "inchikey": "XDSYKASBVOZOAG-QGZVKYPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(+)-isopimara-8,15-diene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lepidozene",
        "abstract_compound": null,
        "aliases": [
            "Name: lepidozene",
            "MetaCyc: CPD-13871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd24070",
        "inchikey": "VPDZRSSKICPUEY-NSCYOEICSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "lepidozene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C/[C@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sesquisabinene A",
        "abstract_compound": null,
        "aliases": [
            "Name: sesquisabinene A",
            "MetaCyc: CPD-13872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.17,
        "deltagerr": 4.31,
        "formula": "C15H24",
        "id": "cpd24071",
        "inchikey": "DYUSFBWNOCHOFP-RRFJBIMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "sesquisabinene A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@]2([C@@H](C)CCC=C(C)C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sesquisabinene B",
        "abstract_compound": null,
        "aliases": [
            "Name: sesquisabinene B",
            "MetaCyc: CPD-13873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.17,
        "deltagerr": 4.31,
        "formula": "C15H24",
        "id": "cpd24072",
        "inchikey": "DYUSFBWNOCHOFP-RBSFLKMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "sesquisabinene B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@]2([C@H](C)CCC=C(C)C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epishionone",
        "abstract_compound": null,
        "aliases": [
            "Name: epishionone",
            "MetaCyc: CPD-13878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.71,
        "deltagerr": 12.47,
        "formula": "C30H50O",
        "id": "cpd24073",
        "inchikey": "HXPXUNQUXCHJLL-FGJWSUPPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "epishionone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:31:-7.42",
        "smiles": "CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@H]4[C@]3(C)CC[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetamido-3,6-dideoxy-alpha-D-galactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose",
            "MetaCyc: CPD-13886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd24074",
        "inchikey": "RYBXQOZDCIIAKT-MMQOHUQSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "3-acetamido-3,6-dideoxy-alpha-D-galactopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.95;1:11:13.67;1:12:16.15;1:13:11.36",
        "pkb": "1:10:-1.35;1:11:-3.45;1:12:-3.78;1:13:-4.38;1:14:-4.39",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxocholest-4-en-26-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-26-hydroxycholest-4-en-3-one; (25S)-3-oxocholest-4-en-26-ol; 3-oxocholest-4-en-26-ol",
            "MetaCyc: CPD-13887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.65,
        "deltagerr": 6.9,
        "formula": "C27H44O2",
        "id": "cpd24075",
        "inchikey": "CXUORUGFOXGJNY-NYJSJAOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "3-oxocholest-4-en-26-ol",
        "notes": [
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            "EQ"
        ],
        "pka": "1:8:18.52;1:28:17.42",
        "pkb": "1:28:-1.74;1:29:-4.82",
        "smiles": "C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxocholest-4-en-26-al",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-26-oxocholest-4-en-3-one; (25S)-3-oxocholest-4-en-26-al; 3-oxocholest-4-en-26-al",
            "MetaCyc: CPD-13888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.17,
        "deltagerr": 6.89,
        "formula": "C27H42O2",
        "id": "cpd24076",
        "inchikey": "BGGFPZPRXRJKGG-NYJSJAOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "3-oxocholest-4-en-26-al",
        "notes": [
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            "EQ"
        ],
        "pka": "1:8:18.66;1:18:17.95",
        "pkb": "1:28:-7.02;1:29:-4.81",
        "smiles": "C[C@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-oxaldehydoylphenoxy)acetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-oxaldehydoylphenoxy)acetic acid; 4-(oxoacetyl)phenoxyacetate; 4-(oxoacetyl)phenoxyacetic acid",
            "EcoCyc: CPD-13890",
            "MetaCyc: CPD-13890"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.72,
        "deltagerr": 1.07,
        "formula": "C10H7O5",
        "id": "cpd24077",
        "inchikey": "GUKBSZIPEVVOGO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "2-(4-oxaldehydoylphenoxy)acetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.04",
        "pkb": "1:11:-7.75;1:15:-4.91",
        "smiles": "O=CC(=O)c1ccc(OCC(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lincomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: lincomycin A",
            "MetaCyc: CPD-13893"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -164.89,
        "deltagerr": 2.29,
        "formula": "C18H35N2O6S",
        "id": "cpd24078",
        "inchikey": "OJMMVQQUTAEWLP-ISVUEQNNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "lincomycin A",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.97;1:21:15.11;1:22:14.54;1:23:13.56;1:24:12.37",
        "pkb": "1:20:7.97;1:21:-2.88;1:22:-3.66;1:23:-3.64;1:24:-3.75;1:25:-2.68;1:26:-4.60",
        "smiles": "CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-propyl-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-propyl-L-proline",
            "MetaCyc: CPD-13894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.82,
        "deltagerr": 2.09,
        "formula": "C8H15NO2",
        "id": "cpd24079",
        "inchikey": "DQHUOKOFSXEEAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "4-propyl-L-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.23",
        "pkb": "1:9:11.46",
        "smiles": "CCCC1C[NH2+]C(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylthiolincosamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (methylsulfanyl)lincosamide; methylthiolincosamide",
            "MetaCyc: CPD-13896"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 23.02,
        "deltagerr": 1.04,
        "formula": "C9H20NO5S",
        "id": "cpd24080",
        "inchikey": "AEEIMWYSDWZKAT-CAAMARSGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "methylthiolincosamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.13;1:12:14.54;1:13:13.38;1:14:12.49",
        "pkb": "1:10:8.57;1:11:-2.87;1:12:-3.66;1:13:-3.64;1:14:-3.75;1:15:-5.91",
        "smiles": "CS[C@H]1O[C@H](C([NH3+])C(C)O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-demethyllincomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-demethyllincomycin",
            "MetaCyc: CPD-13897"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 130.6,
        "deltagerr": 2.43,
        "formula": "C17H33N2O6S",
        "id": "cpd24081",
        "inchikey": "DKHKYHYYYGYWHY-WIWPPQIXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "N-demethyllincomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.96;1:20:15.11;1:21:14.54;1:22:13.55;1:23:12.36",
        "pkb": "1:18:9.95;1:20:-2.88;1:21:-3.66;1:22:-3.64;1:23:-3.75;1:24:-2.67;1:25:-4.53",
        "smiles": "CCC[C@H]1C[NH2+]C(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lincomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: lincomycin B",
            "MetaCyc: CPD-13899"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 130.23,
        "deltagerr": 2.26,
        "formula": "C17H33N2O6S",
        "id": "cpd24082",
        "inchikey": "DZSDDKNXMARQMJ-WIWPPQIXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "lincomycin B",
        "notes": [
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            "EQU"
        ],
        "pka": "1:18:12.96;1:20:15.11;1:21:14.54;1:22:13.55;1:23:12.36",
        "pkb": "1:19:7.91;1:20:-2.88;1:21:-3.66;1:22:-3.64;1:23:-3.75;1:24:-2.68;1:25:-4.60",
        "smiles": "CC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z)-4-[(2E)-3-carboxylato-3-hydroxyprop-2-en-1-ylidene]-3,4-dihydro-2H-pyrrole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z)-4-[(2E)-3-carboxylato-3-hydroxyprop-2-en-1-ylidene]-3,4-dihydro-2H-pyrrole-2-carboxylate",
            "MetaCyc: CPD-13900"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.68,
        "deltagerr": 2.03,
        "formula": "C9H7NO5",
        "id": "cpd24083",
        "inchikey": "QUZOMBZXQSSZPK-HRRFYUOKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "(4Z)-4-[(2E)-3-carboxylato-3-hydroxyprop-2-en-1-ylidene]-3,4-dihydro-2H-pyrrole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.65;1:13:3.97;1:14:3.32",
        "pkb": "1:10:2.73;1:11:-6.16",
        "smiles": "O=C([O-])/C(O)=C\\C=C1/C=NC(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3-carboxy-3-oxo-propenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-carboxy-3-oxo-propenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate; 4-[(1Z)-3-carboxylato-3-oxoprop-1-en-1-yl]-2,3-dihydro-1H-pyrrole-2-carboxylate",
            "MetaCyc: CPD-13901"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.68,
        "deltagerr": 2.03,
        "formula": "C9H8NO5",
        "id": "cpd24084",
        "inchikey": "AYBUENGBNNZJHB-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "4-(3-carboxy-3-oxo-propenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:1.12;1:14:2.89",
        "pkb": "1:10:9.82",
        "smiles": "O=C([O-])C(=O)/C=C\\C1=C[NH2+]C(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "muscaflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: muscaflavin",
            "MetaCyc: CPD-13904"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -93.48,
        "deltagerr": 2.17,
        "formula": "C9H8NO5",
        "id": "cpd24085",
        "inchikey": "SRDYVCBFNUJKKW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "muscaflavin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.20;1:15:3.71",
        "pkb": "1:10:1.77;1:11:-8.21",
        "smiles": "O=CC1=CC=C(C(=O)[O-])[NH2+]C(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,6-tetradehydro-propylproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,6-tetradehydro-propylproline; 3-propylidene-delta 1-pyrroline-5-carboxylate; 3-propylidene-delta 1-pyrroline-5-carboxylic acid",
            "MetaCyc: CPD-13906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.02,
        "deltagerr": 2.01,
        "formula": "C7H9NO2",
        "id": "cpd24086",
        "inchikey": "NWTNTOJHVFLUPZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "1,2,3,6-tetradehydro-propylproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.92",
        "pkb": "1:8:10.66",
        "smiles": "C=CC1=CC(C(=O)[O-])[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydroascorbate (bicyclic form)",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydroascorbate (bicyclic form); dehydroascorbate monohydrate",
            "AraCyc: CPD-13907",
            "CornCyc: CPD-13907",
            "EcoCyc: CPD-13907",
            "MetaCyc: CPD-13907",
            "PlantCyc: CPD-13907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -259.7,
        "deltagerr": 3.43,
        "formula": "C6H8O7",
        "id": "cpd24087",
        "inchikey": "QPPOKIPSRPKDEM-VPGXFDHMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "dehydroascorbate (bicyclic form)",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.34;1:9:7.67;1:10:9.43;1:11:10.79",
        "pkb": "1:7:-3.58;1:8:-7.89;1:9:-5.87;1:10:-5.87;1:11:-5.43;1:12:-4.40",
        "smiles": "O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-cyclic oxalyl theronolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-cyclic oxalyl theronolactone; cyclic- 3,4-O-oxalyl-L-threonate",
            "AraCyc: CPD-13910",
            "CornCyc: CPD-13910",
            "EcoCyc: CPD-13910",
            "MetaCyc: CPD-13910",
            "PlantCyc: CPD-13910"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -193.2,
        "deltagerr": 2.03,
        "formula": "C6H5O7",
        "id": "cpd24088",
        "inchikey": "FTDFTFXOJYXVTH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "3,4-cyclic oxalyl theronolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.20;1:8:2.91",
        "pkb": "1:7:-4.26;1:10:-8.00",
        "smiles": "O=C1OCC(C(O)C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-oxalyl-L-threonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-oxalyl-L-threonate",
            "MetaCyc: CPD-13911",
            "PlantCyc: CPD-13911"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -252.44,
        "deltagerr": 0.6,
        "formula": "C6H6O8",
        "id": "cpd24089",
        "inchikey": "ABFIJCKNMGMYAX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "4-O-oxalyl-L-threonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.48;1:8:13.02;1:9:3.13;1:11:1.85",
        "pkb": "1:7:-3.61;1:8:-4.25;1:13:-8.29",
        "smiles": "O=C([O-])C(=O)OCC(O)C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxy-L-threo-pentonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxy-L-threo-pentonate; 2-carboxy-L-xylonate; 2-hydroxy-2-(1,2,3-trihydroxypropyl)propanedioate",
            "AraCyc: CPD-13912",
            "CornCyc: CPD-13912",
            "EcoCyc: CPD-13912",
            "MetaCyc: CPD-13912",
            "PlantCyc: CPD-13912"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -234.56,
        "deltagerr": 0.42,
        "formula": "C6H8O8",
        "id": "cpd24090",
        "inchikey": "CQIRJDZGDXTXKF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "2-carboxy-L-threo-pentonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.79;1:8:13.34;1:9:14.64;1:11:2.21;1:13:4.82;1:14:12.04",
        "pkb": "1:7:-2.98;1:8:-3.54;1:9:-3.90;1:14:-5.37",
        "smiles": "O=C([O-])C(O)(C(=O)[O-])C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxy-L-xylonolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxy-L-xylonolactone",
            "AraCyc: CPD-13913",
            "CornCyc: CPD-13913",
            "EcoCyc: CPD-13913",
            "MetaCyc: CPD-13913",
            "PlantCyc: CPD-13913"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -192.65,
        "deltagerr": 0.53,
        "formula": "C6H7O7",
        "id": "cpd24091",
        "inchikey": "ZNJUNWARRIXWAA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2-carboxy-L-xylonolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.71;1:8:13.47;1:9:2.86;1:12:10.59",
        "pkb": "1:7:-2.99;1:8:-3.91;1:11:-7.61;1:12:-5.38",
        "smiles": "O=C([O-])C1(O)C(=O)OC(CO)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-cyclic oxalyl theronolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-cyclic oxalyl theronolactone; cyclic-2,3-O-oxalyl-L-threonate",
            "AraCyc: CPD-13914",
            "CornCyc: CPD-13914",
            "EcoCyc: CPD-13914",
            "MetaCyc: CPD-13914",
            "PlantCyc: CPD-13914"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -193.19,
        "deltagerr": 1.93,
        "formula": "C6H5O7",
        "id": "cpd24092",
        "inchikey": "NKBSFRFTBUHMJF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "2,3-cyclic oxalyl theronolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.45;1:7:14.58;1:8:2.90",
        "pkb": "1:7:-3.00;1:10:-8.02",
        "smiles": "O=C1OC(CO)C(C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a peptidoglycan with pentaglycine bridge",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan with pentaglycine bridge",
            "MetaCyc: CPD-13916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd24093",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a peptidoglycan with pentaglycine bridge",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a fragment of peptidoglycan with cleaved pentaglycine bridge",
        "abstract_compound": null,
        "aliases": [
            "Name: a fragment of peptidoglycan with cleaved pentaglycine bridge",
            "MetaCyc: CPD-13917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd24094",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a fragment of peptidoglycan with cleaved pentaglycine bridge",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha1,6-D mannobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha1,6-D mannobiose",
            "MetaCyc: CPD-13935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.41,
        "deltagerr": 0.55,
        "formula": "C12H22O11",
        "id": "cpd24095",
        "inchikey": "DLRVVLDZNNYCBX-FZFXURTHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha1,6-D mannobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.79;1:14:13.18;1:15:12.69;1:16:14.35;1:17:15.27;1:18:13.69;1:19:12.13;1:20:11.25",
        "pkb": "1:13:-2.98;1:14:-3.65;1:15:-3.65;1:16:-3.68;1:17:-3.68;1:18:-3.94;1:19:-3.95;1:20:-4.39",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glc3Man9GlcNAc2",
        "abstract_compound": null,
        "aliases": [
            "Name: Glc3Man9GlcNAc2",
            "AraCyc: CPD-13936",
            "CornCyc: CPD-13936",
            "MetaCyc: CPD-13936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2267.22,
        "deltagerr": 21.15,
        "formula": "C88H148N2O71",
        "id": "cpd24096",
        "inchikey": "KUYCTNQKTFGPMI-SXHURMOUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Glc3Man9GlcNAc2",
        "notes": [
            "GC"
        ],
        "pka": "1:89:12.68;1:90:11.69;1:128:12.44;1:130:12.98;1:131:11.98;1:132:13.45;1:133:12.22;1:134:11.26",
        "pkb": "1:128:-3.95;1:130:-3.95;1:131:-3.95;1:132:-3.95;1:133:-3.95;1:134:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glc2Man9GlcNAc2",
        "abstract_compound": null,
        "aliases": [
            "Name: Glc2Man9GlcNAc2",
            "AraCyc: CPD-13937",
            "CornCyc: CPD-13937",
            "MetaCyc: CPD-13937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2108.74,
        "deltagerr": 19.64,
        "formula": "C82H138N2O66",
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        "inchikey": "WQOBEIJLPIXUTJ-RTIPJVFBSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Glc2Man9GlcNAc2",
        "notes": [
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        ],
        "pka": "1:83:12.68;1:84:11.69;1:120:12.44;1:121:12.98;1:122:13.45;1:123:11.98;1:124:12.22;1:125:11.26",
        "pkb": "1:120:-3.95;1:121:-3.95;1:122:-3.95;1:123:-3.95;1:124:-3.95;1:125:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-N-methyl-5-oxoproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-N-methyl-5-oxoproline",
            "MetaCyc: CPD-13939"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.28,
        "deltagerr": 1.4,
        "formula": "C6H8NO4",
        "id": "cpd24098",
        "inchikey": "IGPPKFIAGCXMMN-ZCFIWIBFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "2-hydroxy-N-methyl-5-oxoproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.09;1:11:12.25",
        "pkb": "1:8:-2.75;1:11:-4.67",
        "smiles": "CN1C(=O)CC[C@@]1(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxybenzimidazolylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxybenzimidazolyl cobamide 5'-phosphate; 5-methoxybenzimidazolylcobamide; Coalpha-[alpha-(5-methoxybenzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate",
            "MetaCyc: CPD-13940"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H97CoN18O21P2",
        "id": "cpd24099",
        "inchikey": "AOZIWPIWBKOFIH-AQBUFCLLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1316.0,
        "name": "5-methoxybenzimidazolylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:82:12.29;1:83:0.93;1:85:6.27;1:87:1.12;1:111:12.90",
        "pkb": "1:82:-3.87;1:106:4.90;1:107:-7.46;1:108:-1.05;1:111:-3.85",
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        "abbreviation": "CPD-13941",
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            "MetaCyc: CPD-13941"
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        "smiles": "O=C([O-])CCC(=O)CO",
        "source": "Primary Database"
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        "abbreviation": "3-(hydroxynitrosoamino)-L-alanine",
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        "aliases": [
            "Name: 3-(hydroxynitrosoamino)-L-alanine; L-alanosine; alanosine",
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        "smiles": "[NH3+][C@@H](CN(O)N=O)C(=O)[O-]",
        "source": "Primary Database"
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            "MetaCyc: CPD-13948"
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        "source": "Primary Database"
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        "abbreviation": "glucosyl-oleandomycin",
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        "aliases": [
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            "MetaCyc: CPD-13949"
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        "mass": 849.0,
        "name": "glucosyl-oleandomycin",
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            "MetaCyc: CPD-13950"
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        "abbreviation": "dTDP-4-dehydro-2,6-dideoxy-beta-L-galactose",
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        "name": "dTDP-4-dehydro-2,6-dideoxy-beta-L-galactose",
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        "abbreviation": "dTDP-(2R,4S,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one",
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        "mass": 544.0,
        "name": "dTDP-(2R,4S,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one",
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        "abbreviation": "granaticin B",
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            "MetaCyc: CPD-13961"
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        "linked_compound": null,
        "mass": 558.0,
        "name": "granaticin B",
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        "source": "Primary Database"
    },
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        "abbreviation": "D-oliose",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-13963"
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        "charge": 0,
        "comprised_of": null,
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        "mass": 148.0,
        "name": "D-oliose",
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        "smiles": "C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "D-mycarose",
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        "aliases": [
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            "MetaCyc: CPD-13964"
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        "charge": 0,
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        "deltagerr": 0.47,
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        "mass": 162.0,
        "name": "D-mycarose",
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        "smiles": "C[C@H]1O[C@H](O)C[C@](C)(O)[C@@H]1O",
        "source": "Primary Database"
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        "abbreviation": "dTDP-(2R,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one",
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        "aliases": [
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        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-(2R,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Amino-2,3,6-trideoxy-L-lyxo-hexose",
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        "aliases": [
            "Name: 3-Amino-2,3,6-trideoxy-L-lyxo-hexose; daunosamine",
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        "linked_compound": null,
        "mass": 147.0,
        "name": "3-Amino-2,3,6-trideoxy-L-lyxo-hexose",
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        "smiles": "C[C@@H]1O[C@@H](O)C[C@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,6S)-6-hydroxy-2-methyl-3-oxo-2,6-dihydropyran-4-olate",
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            "MetaCyc: CPD-13981"
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.0,
        "name": "(2S,6S)-6-hydroxy-2-methyl-3-oxo-2,6-dihydropyran-4-olate",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-dehydro-2,6-dideoxy-alpha-L-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-2,6-dideoxy-alpha-L-glucose; dTDP-4-oxo-2,6-dideoxy-alpha-L-glucose",
            "MetaCyc: CPD-13982"
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        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-4-dehydro-2,6-dideoxy-alpha-L-glucose",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-dehydro-2,6-dideoxy-alpha-D-allose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-dehydro-2,6-dideoxy-alpha-D-allose; dTDP-4-keto-2,6-dideoxy-alpha-D-allose; dTDP-4-oxo-2,6-dideoxy-alpha-D-allose; dTDP-4-oxo-2,6-dideoxy-alpha-D-gulose",
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        "linked_compound": null,
        "mass": 530.0,
        "name": "dTDP-4-dehydro-2,6-dideoxy-alpha-D-allose",
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        "pka": "1:17:9.96;1:19:14.07;1:20:13.11;1:25:3.18;1:27:1.74",
        "pkb": "1:19:-3.24;1:20:-3.60;1:29:-4.66;1:30:-4.05",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H](O)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-(2S,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-(2S,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one; dTDP-4-dehydro-3-C-methyl-2,6-dideoxy-beta-L-galactose; dTDP-4-dehydro-3-C-methyl-2,6-dideoxy-beta-L-mannose",
            "MetaCyc: CPD-13987"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -396.49,
        "deltagerr": 1.62,
        "formula": "C17H24N2O14P2",
        "id": "cpd24116",
        "inchikey": "JOZTVKXGCLUNKC-DHBRWODKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "dTDP-(2S,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.96;1:20:14.05;1:24:12.99;1:26:3.18;1:28:1.74",
        "pkb": "1:20:-3.24;1:22:-5.06;1:24:-3.66;1:30:-4.50;1:31:-3.98",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@](C)(O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-disulfonyl azobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-disulfonyl azobenzene",
            "MetaCyc: CPD-13992"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -148.06,
        "deltagerr": 6.71,
        "formula": "C12H8N2O6S2",
        "id": "cpd24117",
        "inchikey": "APPAXLRBULXMAH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "2,2'-disulfonyl azobenzene",
        "notes": [
            "GC"
        ],
        "pka": "1:17:-2.91;1:20:-2.25",
        "pkb": "1:13:-3.57;1:14:-6.77",
        "smiles": "O=S(=O)([O-])c1ccccc1N=Nc1ccccc1S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate",
            "MetaCyc: CPD-13993"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.31,
        "deltagerr": 2.46,
        "formula": "C9H7ClN5O3S",
        "id": "cpd24118",
        "inchikey": "INKDIXXCRXOUGO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:16.18;1:12:12.09;1:18:-2.81",
        "pkb": "1:11:-8.51;1:13:2.89;1:14:-9.98;1:15:-3.85",
        "smiles": "Nc1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-fenchone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-fenchone",
            "MetaCyc: CPD-13994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd24119",
        "inchikey": "LHXDLQBQYFFVNW-OIBJUYFYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "D-fenchone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.59",
        "smiles": "CC1(C)C(=O)[C@]2(C)CC[C@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-S-cysteinyl-FMN",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-S-cysteinyl-FMN; 6-S-cysteinyl-flavin mononucleotide",
            "MetaCyc: CPD-14004"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H17N4O9PRS",
        "id": "cpd24120",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "6-S-cysteinyl-FMN",
        "notes": [
            "GC"
        ],
        "pka": "1:20:5.86;1:22:15.11;1:23:14.02;1:24:12.86;1:27:1.49;1:29:6.63",
        "pkb": "1:19:-0.69;1:21:-8.92;1:22:-3.36;1:23:-3.54;1:24:-3.62",
        "smiles": "*Sc1c(C)c(C)cc2c1nc1c(=O)[n-]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dihydroxycinnamoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxycinnamoyl-CoA",
            "MetaCyc: CPD-14010",
            "PlantCyc: CPD-14010"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -445.62,
        "deltagerr": 2.28,
        "formula": "C30H38N7O19P3S",
        "id": "cpd24121",
        "inchikey": "PGFXNMKOJHFQIE-ZSELIEHESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.0,
        "name": "2,4-dihydroxycinnamoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:10.43;1:39:9.07;1:45:0.92;1:47:5.94;1:48:0.82;1:50:3.27",
        "pkb": "1:34:4.89;1:35:-3.39;1:38:-5.65;1:39:-5.75",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosapentaenoyl CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoyl-CoA; (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA; (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl-CoA; (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA; eicosapentaenoyl CoA; eicosapentaenoyl-CoA; icosapentaenoyl-CoA",
            "AraCyc: CPD-14018",
            "CornCyc: CPD-14018",
            "MetaCyc: CPD-14018",
            "PlantCyc: CPD-14018"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -66.32,
        "deltagerr": 3.32,
        "formula": "C41H60N7O17P3S",
        "id": "cpd24122",
        "inchikey": "JWZLRYCDDXHXDL-LCMHIRPZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1051.0,
        "name": "eicosapentaenoyl CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-fucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-fucopyranose; alpha-D-fucose",
            "MetaCyc: CPD-14019"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.05,
        "deltagerr": 1.5,
        "formula": "C6H12O5",
        "id": "cpd24123",
        "inchikey": "SHZGCJCMOBCMKK-PHYPRBDBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "alpha-D-fucopyranose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.91;1:8:13.66;1:9:12.72;1:10:11.30",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.37",
        "smiles": "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-14020",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-14020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -385.4,
        "deltagerr": 1.39,
        "formula": "C16H26N3O14P2",
        "id": "cpd24124",
        "inchikey": "UIVJXHWSIFBBCY-WDQPOOCWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.0,
        "name": "CPD-14020",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.99;1:20:13.82;1:21:14.45;1:22:12.35;1:25:3.18;1:27:1.73",
        "pkb": "1:17:8.83;1:20:-3.24;1:21:-3.51;1:22:-3.95;1:31:-4.31",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OC3O[C@H](C)[C@H]([NH3+])[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sclarene",
        "abstract_compound": null,
        "aliases": [
            "Name: sclarene",
            "MetaCyc: CPD-14025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.98,
        "deltagerr": 4.27,
        "formula": "C20H32",
        "id": "cpd24125",
        "inchikey": "KYLKKZSVPLUGCC-WSTZPKSXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "sclarene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-biformene",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-biformene; 5beta,9alpha,10alpha-labda-8(17),12E,14-triene",
            "MetaCyc: CPD-14026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.64,
        "deltagerr": 4.24,
        "formula": "C20H32",
        "id": "cpd24126",
        "inchikey": "VJVMMXUPZGOBSN-ZMYBETPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(Z)-biformene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C(C)=C\\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-copalol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-copalol",
            "MetaCyc: CPD-14027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.85,
        "deltagerr": 4.09,
        "formula": "C20H34O",
        "id": "cpd24127",
        "inchikey": "NERNKRPBSOBEHC-ATPOGHATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "(+)-copalol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:16.33",
        "pkb": "1:21:-2.22",
        "smiles": "C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "manool",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-1-en-3-ol; manool",
            "MetaCyc: CPD-14028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.52,
        "deltagerr": 4.11,
        "formula": "C20H34O",
        "id": "cpd24128",
        "inchikey": "CECREIRZLPLYDM-QGZVKYPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "manool",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.33",
        "pkb": "1:21:-1.34",
        "smiles": "C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-epi-manool",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-epi-manool",
            "MetaCyc: CPD-14029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.52,
        "deltagerr": 4.11,
        "formula": "C20H34O",
        "id": "cpd24129",
        "inchikey": "CECREIRZLPLYDM-RAUXBKROSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "13-epi-manool",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.33",
        "pkb": "1:21:-1.34",
        "smiles": "C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-ent-copalol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-ent-copalol",
            "MetaCyc: CPD-14030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.85,
        "deltagerr": 4.09,
        "formula": "C20H34O",
        "id": "cpd24130",
        "inchikey": "NERNKRPBSOBEHC-PGHZQYBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "(-)-ent-copalol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:16.33",
        "pkb": "1:21:-2.22",
        "smiles": "C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-13-spi-manool",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-13-epi-manool; ent-13-spi-manool",
            "MetaCyc: CPD-14031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.52,
        "deltagerr": 4.11,
        "formula": "C20H34O",
        "id": "cpd24131",
        "inchikey": "CECREIRZLPLYDM-JYBIWHBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "ent-13-spi-manool",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.33",
        "pkb": "1:21:-1.34",
        "smiles": "C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-manool",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-manool",
            "MetaCyc: CPD-14032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.52,
        "deltagerr": 4.11,
        "formula": "C20H34O",
        "id": "cpd24132",
        "inchikey": "CECREIRZLPLYDM-LFGUQSLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "ent-manool",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.33",
        "pkb": "1:21:-1.34",
        "smiles": "C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "syn-copalol",
        "abstract_compound": null,
        "aliases": [
            "Name: syn-copalol",
            "MetaCyc: CPD-14033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.85,
        "deltagerr": 4.09,
        "formula": "C20H34O",
        "id": "cpd24133",
        "inchikey": "NERNKRPBSOBEHC-HZEYQZKKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "syn-copalol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:16.33",
        "pkb": "1:21:-2.22",
        "smiles": "C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13R-vitexifolin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 13R-vitexifolin A",
            "MetaCyc: CPD-14034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.52,
        "deltagerr": 4.11,
        "formula": "C20H34O",
        "id": "cpd24134",
        "inchikey": "CECREIRZLPLYDM-LCLWPZTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "13R-vitexifolin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.33",
        "pkb": "1:21:-1.34",
        "smiles": "C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13S-vitexifolin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 13S-vitexifolin A",
            "MetaCyc: CPD-14035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.52,
        "deltagerr": 4.11,
        "formula": "C20H34O",
        "id": "cpd24135",
        "inchikey": "CECREIRZLPLYDM-PIKOESSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "13S-vitexifolin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.33",
        "pkb": "1:21:-1.34",
        "smiles": "C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxyhexahomomethioniate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxyhexahomomethioniate",
            "MetaCyc: CPD-14036"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.94,
        "deltagerr": 1.17,
        "formula": "C11H22NO3S",
        "id": "cpd24136",
        "inchikey": "YUVSLMOWLXLZEG-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "N-hydroxyhexahomomethioniate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.55;1:15:15.71",
        "pkb": "1:12:2.72;1:15:-2.52",
        "smiles": "CSCCCCCCCC[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dihydroxyhexahomomethioniate",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-dihydroxyhexahomomethioniate",
            "MetaCyc: CPD-14037"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.54,
        "deltagerr": 1.57,
        "formula": "C11H22NO4S",
        "id": "cpd24137",
        "inchikey": "HNSLELPGRITQOV-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "N,N-dihydroxyhexahomomethioniate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.17;1:15:15.08",
        "pkb": "1:12:-0.70;1:15:-2.67;1:16:-2.67",
        "smiles": "CSCCCCCCCC[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxypentahomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxypentahomomethionine",
            "MetaCyc: CPD-14039"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.56,
        "deltagerr": 1.12,
        "formula": "C10H20NO3S",
        "id": "cpd24138",
        "inchikey": "DPWLWTOLQTUIJL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "N-hydroxypentahomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.55;1:14:15.71",
        "pkb": "1:11:2.73;1:14:-2.52",
        "smiles": "CSCCCCCCCC(NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dihydroxypentahomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-dihydroxypentahomomethionine",
            "MetaCyc: CPD-14040"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.16,
        "deltagerr": 1.53,
        "formula": "C10H20NO4S",
        "id": "cpd24139",
        "inchikey": "RIBOHFDQFNREER-VIFPVBQESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.0,
        "name": "N,N-dihydroxypentahomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.19;1:14:15.08",
        "pkb": "1:11:-0.70;1:14:-2.67;1:15:-2.67",
        "smiles": "CSCCCCCCC[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-4',5,7-trihydroxyflavan-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-4',5,7-trihydroxyflavan-4-one; (2R)-4',5,7-trihydroxyflavanone; (2R)-5,7,4'-trihydroxyflavone; (2R)-naringenin; (R)-naringenin",
            "MetaCyc: CPD-14042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.55,
        "deltagerr": 2.69,
        "formula": "C15H12O5",
        "id": "cpd24140",
        "inchikey": "FTVWIRXFELQLPI-CYBMUJFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "(2R)-4',5,7-trihydroxyflavan-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.17;1:16:9.79;1:17:7.86;1:18:9.20",
        "pkb": "1:16:-5.96;1:17:-6.38;1:18:-5.06;1:19:-7.89;1:20:-4.95",
        "smiles": "O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxyhomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxyhomomethionine",
            "MetaCyc: CPD-14043"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.04,
        "deltagerr": 0.97,
        "formula": "C6H12NO3S",
        "id": "cpd24141",
        "inchikey": "ICWHQHNAQWNMTM-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "N-hydroxyhomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.50;1:10:15.71",
        "pkb": "1:7:2.66;1:10:-2.52",
        "smiles": "CSCCC[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dihydroxyhomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-dihydroxyhomomethionine",
            "MetaCyc: CPD-14046"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.64,
        "deltagerr": 1.42,
        "formula": "C6H12NO4S",
        "id": "cpd24142",
        "inchikey": "CTFNBPCKMHCTPC-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "N,N-dihydroxyhomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:4.03;1:10:15.08",
        "pkb": "1:7:-0.70;1:10:-2.67;1:11:-2.67",
        "smiles": "CSCCC[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxydihomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxy-L-dihomomethionine; N-hydroxydihomomethionine",
            "MetaCyc: CPD-14047"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.42,
        "deltagerr": 1.0,
        "formula": "C7H14NO3S",
        "id": "cpd24143",
        "inchikey": "UCJWADAPVIQJLU-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "N-hydroxydihomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:4.54;1:11:15.71",
        "pkb": "1:8:2.70;1:11:-2.52",
        "smiles": "CSCCCC[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dihydroxydihomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-dihydroxy-L-dihomomethionine; N,N-dihydroxydihomomethionine",
            "MetaCyc: CPD-14048"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -125.02,
        "deltagerr": 1.44,
        "formula": "C7H14NO4S",
        "id": "cpd24144",
        "inchikey": "QUWOJKUKIVDGKY-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "N,N-dihydroxydihomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:4.12;1:11:15.08",
        "pkb": "1:8:-0.70;1:11:-2.67;1:12:-2.67",
        "smiles": "CSCCCC[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxytrihomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxytrihomomethionine",
            "MetaCyc: CPD-14049"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.8,
        "deltagerr": 1.03,
        "formula": "C8H16NO3S",
        "id": "cpd24145",
        "inchikey": "JCEAPZJPOHTKKJ-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "N-hydroxytrihomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:4.58;1:12:15.71",
        "pkb": "1:9:2.73;1:12:-2.52",
        "smiles": "CSCCCCC[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N, N-dihydroxytrihomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N, N-dihydroxytrihomomethionine",
            "MetaCyc: CPD-14050"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -123.4,
        "deltagerr": 1.47,
        "formula": "C8H16NO4S",
        "id": "cpd24146",
        "inchikey": "PBLLFERESQOVTJ-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "N, N-dihydroxytrihomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:4.20;1:12:15.08",
        "pkb": "1:9:-0.70;1:12:-2.67;1:13:-2.67",
        "smiles": "CSCCCCC[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxy-tetrahomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxy-tetrahomomethionine",
            "MetaCyc: CPD-14051"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.18,
        "deltagerr": 1.07,
        "formula": "C9H18NO3S",
        "id": "cpd24147",
        "inchikey": "CGCGAIDHWUSRHO-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-hydroxy-tetrahomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:4.43;1:13:15.71",
        "pkb": "1:10:2.68;1:13:-2.52",
        "smiles": "CSCCCCCC[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N, N-dihydroxy-tetrahomomethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N, N-dihydroxy-tetrahomomethionine",
            "MetaCyc: CPD-14052"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.78,
        "deltagerr": 1.5,
        "formula": "C9H18NO4S",
        "id": "cpd24148",
        "inchikey": "BMIHHOYYQXWVEG-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.0,
        "name": "N, N-dihydroxy-tetrahomomethionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:4.04;1:13:15.08",
        "pkb": "1:10:-0.70;1:13:-2.67;1:14:-2.67",
        "smiles": "CSCCCCCC[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6S)-5,6,7,8-tetrahydrobiopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-L-threo-5,6,7,8-tetrahydrobiopterin; (6S)-5,6,7,8-tetrahydrobiopterin; L-threo-5,6,7,8-tetrahydrobiopterin",
            "MetaCyc: CPD-14054"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.57,
        "deltagerr": 2.61,
        "formula": "C9H15N5O3",
        "id": "cpd24149",
        "inchikey": "FNKQXYHWGSIFBK-MRKVFDINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "(6S)-5,6,7,8-tetrahydrobiopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.62;1:11:19.86;1:14:7.82;1:15:15.37;1:16:13.53",
        "pkb": "1:10:-3.21;1:12:-9.77;1:13:0.82;1:15:-3.03;1:16:-3.42",
        "smiles": "C[C@H](O)[C@@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N,N',N'-tetramethylethane-1,2-diamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N,N',N'-tetramethylethane-1,2-diamine; N,N,N',N'-tetramethylethylenediamine; TEMED; TMEDA; Tetrameen",
            "MetaCyc: CPD-14057"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.54,
        "deltagerr": 1.7,
        "formula": "C6H17N2",
        "id": "cpd24150",
        "inchikey": "KWYHDKDOAIKMQN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "N,N,N',N'-tetramethylethane-1,2-diamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:9.01;1:8:4.74",
        "smiles": "CN(C)CC[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-diketocamphane",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-bornane-2,5-dione; 3,6-diketocamphane",
            "MetaCyc: CPD-14061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.97,
        "deltagerr": 6.17,
        "formula": "C10H14O2",
        "id": "cpd24151",
        "inchikey": "UDIUFGIXIGLRSM-LHLIQPBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3,6-diketocamphane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.06",
        "pkb": "1:11:-7.17;1:12:-7.85",
        "smiles": "CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-3-exo-hydroxycamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3-exo-hydroxycamphor; (-)-exo-3-hydroxycamphor",
            "MetaCyc: CPD-14062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.53,
        "deltagerr": 6.15,
        "formula": "C10H16O2",
        "id": "cpd24152",
        "inchikey": "DJQYBVLXBVJHMU-IROMYEEYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(-)-3-exo-hydroxycamphor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.88",
        "pkb": "1:11:-2.85;1:12:-7.49",
        "smiles": "CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-bicyclo[3.2.0]hept-2-en-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-bicyclo[3.2.0]hept-2-en-6-one",
            "MetaCyc: CPD-14064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.62,
        "deltagerr": 1.76,
        "formula": "C7H8O",
        "id": "cpd24153",
        "inchikey": "LNLLHUHPGPKRBM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "cis-bicyclo[3.2.0]hept-2-en-6-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-7.44",
        "smiles": "O=C1CC2C=CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-thujan-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-thujan-3-ol; L-3-neoisothujanol; L-3-thujanol",
            "MetaCyc: CPD-14065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.22,
        "deltagerr": 3.58,
        "formula": "C10H18O",
        "id": "cpd24154",
        "inchikey": "DZVXRFMREAADPP-KATARQTJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "(-)-thujan-3-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.66",
        "pkb": "1:11:-1.20",
        "smiles": "CC(C)[C@]12C[C@H](O)[C@H](C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-thujan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-thujan-3-one; L-3-thujone",
            "MetaCyc: CPD-14067"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.66,
        "deltagerr": 3.57,
        "formula": "C10H16O",
        "id": "cpd24155",
        "inchikey": "USMNOWBWPHYOEA-WEDXCCLWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-thujan-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:-7.42",
        "smiles": "CC(C)[C@]12CC(=O)[C@H](C)[C@@H]1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-amino-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2,3-diaminopropanoate; 3-amino-D-alanine; D-2,3-diaminopropanoate",
            "MetaCyc: CPD-14068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.53,
        "deltagerr": 0.91,
        "formula": "C3H8N2O2",
        "id": "cpd24156",
        "inchikey": "PECYZEOJVXMISF-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "3-amino-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.10",
        "pkb": "1:4:9.57;1:5:6.59",
        "smiles": "N[C@H](C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-citryl-N6-acetyl-N6-hydroxy-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-citryl-N6-acetyl-N6-hydroxy-L-lysine; N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine; N2-Citryl-N6-acetyl-N6-hydroxylysine; Nalpha-citryl-Nepsilon-acetyl-Nepsilon-hydroxy-L-lysine",
            "KEGG: C20333",
            "MetaCyc: CPD-14069"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -364.53,
        "deltagerr": 1.66,
        "formula": "C14H19N2O10",
        "id": "cpd24157",
        "inchikey": "HPOPJZNNZCIWFX-CUVJYRNJSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "N1-citryl-N6-acetyl-N6-hydroxy-L-lysine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:5.23;1:7:14.32;1:11:3.10;1:13:13.47;1:16:3.77;1:24:8.41",
        "pkb": "1:13:-4.17;1:24:-5.68",
        "smiles": "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)-; obvatol",
            "MetaCyc: CPD-14070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.04,
        "deltagerr": 1.91,
        "formula": "C18H18O3",
        "id": "cpd24158",
        "inchikey": "OPGPFZQBCIAFLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "1,2-benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.10;1:20:8.57",
        "pkb": "1:19:-6.36;1:20:-6.65;1:21:-3.74",
        "smiles": "C=CCc1ccc(Oc2cc(CC=C)cc(O)c2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydroobvatol",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydroobvatol",
            "MetaCyc: CPD-14071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.84,
        "deltagerr": 1.71,
        "formula": "C18H22O3",
        "id": "cpd24159",
        "inchikey": "OGJJXRXSJDUVGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "tetrahydroobvatol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.31;1:20:8.88",
        "pkb": "1:19:-6.35;1:20:-6.60;1:21:-3.73",
        "smiles": "CCCc1ccc(Oc2cc(CCC)cc(O)c2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dihydropyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydropyrimidine",
            "MetaCyc: CPD-14075",
            "PlantCyc: CPD-14075"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 101.35,
        "deltagerr": 2.84,
        "formula": "C5H8N",
        "id": "cpd24160",
        "inchikey": "MMWRGWQTAMNAFC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 81.0,
        "name": "1,2-dihydropyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:9.17",
        "smiles": "C1=CC[NH2+]C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dihydroxynicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dihydronicotine; 3,6-dihydroxynicotine",
            "MetaCyc: CPD-14076",
            "PlantCyc: CPD-14076"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 212.33,
        "deltagerr": 1.91,
        "formula": "C10H17N2",
        "id": "cpd24161",
        "inchikey": "FHQCTCOXKBQXGN-AXDSSHIGSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "3,6-dihydroxynicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:6.35;1:12:9.93",
        "smiles": "C[NH+]1CCC[C@H]1C1C=CCN=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-N-methylmyosmine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(N-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol; 6-hydroxy-N-methylmyosmine",
            "MetaCyc: CPD-14077"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 151.25,
        "deltagerr": 1.5,
        "formula": "C10H13N2O",
        "id": "cpd24162",
        "inchikey": "LWGKCPAYDQWMMS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "6-hydroxy-N-methylmyosmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.40",
        "pkb": "1:11:-0.65;1:12:7.20;1:13:-7.05",
        "smiles": "C[NH+]1CCC=C1c1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydroxypyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxypyridine",
            "MetaCyc: CPD-14078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.42,
        "deltagerr": 0.87,
        "formula": "C5H5NO2",
        "id": "cpd24163",
        "inchikey": "GGOZGYRTNQBSSA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "2,3-dihydroxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.88;1:8:14.30",
        "pkb": "1:6:2.71;1:7:-6.17;1:8:-7.38",
        "smiles": "Oc1cccnc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-dimethoxypyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-dimethoxypyridine",
            "MetaCyc: CPD-14079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.87,
        "deltagerr": 2.01,
        "formula": "C6H8N2O2",
        "id": "cpd24164",
        "inchikey": "KEVRHVMWBKFGLO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "2,6-dimethoxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:3.40;1:8:-6.58",
        "smiles": "COc1ccnc(OC)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-cyclohexanediaminetetraacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-cyclohexanediaminetetraacetic acid; 1,2-diaminocyclohexanetetraacetic acid; CDTA; CGTA; Complexon IV; CyDTA; Komplexon IV; OCTA; o-cyclohexanediaminetetraacetic acid",
            "MetaCyc: CPD-14080"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -263.62,
        "deltagerr": 2.04,
        "formula": "C14H19N2O8",
        "id": "cpd24165",
        "inchikey": "FCKYPQBAHLOOJQ-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "1,2-cyclohexanediaminetetraacetic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:2.07;1:19:3.04;1:21:2.61;1:23:3.53",
        "pkb": "1:15:8.58;1:16:5.29",
        "smiles": "O=C([O-])CN(CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-bipyridine-2,2',5,5',6,6'-hexol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-Bipyridine-2,2',5,5',6,6'-hexol; 3,3'-bipyridine-2,2',5,5',6,6'-hexol; 5-(2,5,6-trihydroxy-6H-pyridin-3-ylidene)-2H-pyridine-2,3,6-triol; nicotine blue leuco form",
            "KEGG: C20381",
            "MetaCyc: CPD-14082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.34,
        "deltagerr": 2.74,
        "formula": "C10H8N2O6",
        "id": "cpd24166",
        "inchikey": "NBIHFUSWKJIAKM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "3,3'-bipyridine-2,2',5,5',6,6'-hexol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.39;1:9:8.93;1:10:12.41;1:16:14.22;1:17:-0.13;1:18:9.54",
        "pkb": "1:1:19.39;1:7:-7.10;1:9:-6.10;1:10:-6.80;1:14:0.61;1:16:-7.10;1:17:-6.80;1:18:-6.10",
        "smiles": "Oc1cc(-c2cc(O)c(O)nc2O)c(O)nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R)-3-methylornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-3-Methylornithine; (2R,3R)-3-methylornithine; (3R)-3-Methyl-D-ornithine; (3R)-3-methyl-D-ornithine",
            "KEGG: C20277",
            "MetaCyc: CPD-14086"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 59.86,
        "deltagerr": 0.63,
        "formula": "C6H15N2O2",
        "id": "cpd24167",
        "inchikey": "HYUPFEBCCJWDJX-RFZPGFLSSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "(2R,3R)-3-methylornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.74",
        "pkb": "1:4:9.49;1:9:10.29",
        "smiles": "C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-alpha-D-glucopyranosyl-L-rhamnopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-alpha-D-Glucopyranosyl-L-rhamnopyranose; 3-O-alpha-D-Glucosyl-L-rhamnose; 3-O-alpha-D-glucopyranosyl-L-rhamnopyranose; alpha-D-glucosyl-(1->3)-L-rhamnose",
            "KEGG: C20354",
            "MetaCyc: CPD-14087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.86,
        "deltagerr": 0.55,
        "formula": "C12H22O10",
        "id": "cpd24168",
        "inchikey": "QOVCLNNAYZUHEK-NYVVRXGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "3-O-alpha-D-glucopyranosyl-L-rhamnopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:11.26;1:7:13.24;1:10:12.18;1:18:12.80;1:19:13.70;1:20:14.46;1:22:15.04",
        "pkb": "1:5:-3.62;1:7:-3.95;1:8:-4.37;1:10:-4.39;1:18:-3.95;1:19:-3.65;1:20:-3.68;1:22:-2.98",
        "smiles": "C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(3S)-linalyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(3S)-linalyl diphosphate",
            "MetaCyc: CPD-14088"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -235.78,
        "deltagerr": 1.43,
        "formula": "C10H18O7P2",
        "id": "cpd24169",
        "inchikey": "UOJPTUWXHXNLDB-SNVBAGLBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "(+)-(3S)-linalyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.75;1:13:7.42;1:15:3.18",
        "pkb": "",
        "smiles": "C=C[C@](C)(CCC=C(C)C)OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-(3R)-linalyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-(3R)-linalyl diphosphate",
            "MetaCyc: CPD-14089"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -235.78,
        "deltagerr": 1.43,
        "formula": "C10H18O7P2",
        "id": "cpd24170",
        "inchikey": "UOJPTUWXHXNLDB-JTQLQIEISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "(-)-(3R)-linalyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.75;1:13:7.42;1:15:3.18",
        "pkb": "",
        "smiles": "C=C[C@@](C)(CCC=C(C)C)OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pcl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pcl; S-2-amino-6-(R-3,4-dihydro-2H-pyrrole-2-carboxamido)-hexanoic acid; desmethylpyrrolysine; norpyrrolysine; pyrroline-carboxy-lysine",
            "MetaCyc: CPD-14090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.41,
        "deltagerr": 1.51,
        "formula": "C11H19N3O3",
        "id": "cpd24171",
        "inchikey": "HFVPBQOSFYXKQZ-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "Pcl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.38;1:17:1.86",
        "pkb": "1:12:9.53;1:13:4.78;1:15:-5.69",
        "smiles": "[NH3+][C@@H](CCCCNC(=O)[C@H]1CCC=N1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylmyosmine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylmyosmine",
            "MetaCyc: CPD-14091"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 183.25,
        "deltagerr": 2.0,
        "formula": "C10H13N2",
        "id": "cpd24172",
        "inchikey": "TVKHGXPZBZKXFM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "N-methylmyosmine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:2.09;1:12:7.49",
        "smiles": "C[NH+]1CCC=C1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-butanone, 4-(methylamino)-1-(3-pyridinyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butanone, 4-(methylamino)-1-(3-pyridinyl)-; 4-(Methylamino)-1-(pyridin-3-yl)butan-1-one; 4-(methylamino)-1-(3-pyridyl)-1-butanone; 4-(methylamino)-1-(pyridin-3-yl)butan-1-one; Pseudooxynicotine; pseudooxynicotine",
            "KEGG: C20361",
            "MetaCyc: CPD-14092"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 161.05,
        "deltagerr": 1.33,
        "formula": "C10H15N2O",
        "id": "cpd24173",
        "inchikey": "SGDIDUFQYHRMPR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "1-butanone, 4-(methylamino)-1-(3-pyridinyl)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.34",
        "pkb": "1:6:-8.43;1:8:3.81;1:12:10.28",
        "smiles": "C[NH2+]CCCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R)-3-methylornithinyl-N6-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-3-Methylornithinyl-N6-lysine; (2R,3R)-3-methylornithinyl-N6-lysine; (3R)-3-methyl-D-ornithinyl-Nepsilon-L-lysine",
            "KEGG: C20278",
            "MetaCyc: CPD-14093"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 155.49,
        "deltagerr": 1.26,
        "formula": "C12H28N4O3",
        "id": "cpd24174",
        "inchikey": "PBUWDBPUDWMXGC-KXUCPTDWSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "(2R,3R)-3-methylornithinyl-N6-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.09;1:15:15.82",
        "pkb": "1:4:9.41;1:13:8.44;1:16:-3.01;1:18:10.06",
        "smiles": "C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-4-(methylamino)-1-(pyridin-3-yl)but-3-en-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-4-(methylamino)-1-(pyridin-3-yl)but-3-en-1-one",
            "MetaCyc: CPD-14095"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 160.04,
        "deltagerr": 1.44,
        "formula": "C10H13N2O",
        "id": "cpd24175",
        "inchikey": "WHAUNCLSZCNCTE-ZZXKWVIFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "(3E)-4-(methylamino)-1-(pyridin-3-yl)but-3-en-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.19",
        "pkb": "1:11:8.40;1:12:3.79;1:13:-8.81",
        "smiles": "C[NH2+]/C=C/CC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-ornithyl-Nepsilon-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-ornithyl-Nepsilon-L-lysine; L-lysine-N-epsilon-D-ornithine; N6-(D-ornithyl)-L-lysine; epsilon-(D-ornithyl)-L-lysine",
            "MetaCyc: CPD-14097"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 133.81,
        "deltagerr": 1.27,
        "formula": "C11H26N4O3",
        "id": "cpd24176",
        "inchikey": "AOOVWOOUTNDWMA-BDAKNGLRSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "D-ornithyl-Nepsilon-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.79;1:18:2.09",
        "pkb": "1:12:10.07;1:13:8.38;1:14:9.41;1:16:-3.19",
        "smiles": "[NH3+]CCC[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R)-3-methylglutamyl-5-semialdehyde-N6-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine; (2R,3R)-3-methylglutamyl-5-semialdehyde-N6-lysine; (3R)-3-methyl-D-glutamyl-semialdehyde-Nepsilon-L-lysine",
            "KEGG: C20279",
            "MetaCyc: CPD-14098"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.21,
        "deltagerr": 0.99,
        "formula": "C12H24N3O4",
        "id": "cpd24177",
        "inchikey": "OCTWUEBQDSGHFM-KXUCPTDWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "(2R,3R)-3-methylglutamyl-5-semialdehyde-N6-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.09;1:14:17.41;1:15:15.57",
        "pkb": "1:4:9.54;1:13:8.08;1:16:-3.33;1:19:-7.09",
        "smiles": "C[C@H](CC=O)[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-oxo-GDP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-oxo-GDP; 8-oxo-guanosine diphosphate",
            "MetaCyc: CPD-14101"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -579.5,
        "deltagerr": 2.9,
        "formula": "C10H12N5O12P2",
        "id": "cpd24178",
        "inchikey": "PQVZQFDCRLHZRP-UMMCILCDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "8-oxo-GDP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.68;1:14:9.21;1:16:14.08;1:17:12.64;1:21:2.03;1:22:7.08;1:23:3.22",
        "pkb": "1:13:1.44;1:16:-3.66;1:17:-3.79",
        "smiles": "Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "furfuryl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Furancarbinol; 2-Furanmethanol; Furfuryl alcohol; furfuryl alcohol",
            "KEGG: C20441",
            "MetaCyc: CPD-14102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.35,
        "deltagerr": 1.36,
        "formula": "C5H6O2",
        "id": "cpd24179",
        "inchikey": "XPFVYQJUAUNWIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0,
        "name": "furfuryl alcohol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.75",
        "pkb": "1:3:-2.92;1:7:-3.35",
        "smiles": "OCc1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxymethylfurfural-2-furoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Hydroxymethyl-2-furoate; 5-Hydroxymethyl-2-furoic acid; 5-hydroxymethylfurfural-2-furoate; 5-hydroxymethylfurfural-2-furoic acid",
            "KEGG: C20448",
            "MetaCyc: CPD-14103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.76,
        "deltagerr": 1.37,
        "formula": "C6H5O4",
        "id": "cpd24180",
        "inchikey": "PCSKKIUURRTAEM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "5-hydroxymethylfurfural-2-furoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.82;1:9:3.11",
        "pkb": "1:3:-3.15;1:7:-3.42",
        "smiles": "O=C([O-])c1ccc(CO)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-formyl-2-furoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxy-5-formyluran; 5-Formyl-2-furancarboxylate; 5-Formyl-2-furoate; 5-formyl-2-furancarboxylate; 5-formyl-2-furancarboxylic acid; 5-formyl-2-furoate; 5-formyl-2-furoic acid; 5-formylfuran-2-carboxylate",
            "KEGG: C20449",
            "MetaCyc: CPD-14104"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.83,
        "deltagerr": 1.44,
        "formula": "C6H3O4",
        "id": "cpd24181",
        "inchikey": "SHNRXUWGUKDPMA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "5-formyl-2-furoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.09",
        "pkb": "1:3:-3.24;1:7:-8.21",
        "smiles": "O=Cc1ccc(C(=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-furan dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Furandicarboxylate; 2,5-dicarboxyfuran; 2,5-furan dicarboxylate; 2,5-furan dicarboxylic acid; furan-2,5-dicarboxylate",
            "KEGG: C20450",
            "MetaCyc: CPD-14105"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -167.53,
        "deltagerr": 1.44,
        "formula": "C6H2O5",
        "id": "cpd24182",
        "inchikey": "CHTHALBTIRVDBM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2,5-furan dicarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.76;1:9:3.47",
        "pkb": "1:3:-3.31",
        "smiles": "O=C([O-])c1ccc(C(=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-oxo-2-furoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-oxo-2-furoyl-CoA",
            "MetaCyc: CPD-14109"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -831.39,
        "deltagerr": 3.74,
        "formula": "C26H34N7O19P3S",
        "id": "cpd24183",
        "inchikey": "INLPMDVWMSUUGE-CITAKDKDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.0,
        "name": "5-oxo-2-furoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:36:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxoglutaryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxoglutaroyl-CoA; 2-Oxoglutaryl-CoA; 2-oxoglutaryl-CoA; alpha-ketoglutaryl-CoA",
            "KEGG: C20447",
            "MetaCyc: CPD-14112"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -887.98,
        "deltagerr": 3.59,
        "formula": "C26H35N7O20P3S",
        "id": "cpd24184",
        "inchikey": "QYHKIXYHXCJHTR-CITAKDKDSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 895.0,
        "name": "2-oxoglutaryl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:3.18;1:31:0.92;1:32:5.94;1:46:0.83;1:56:3.95",
        "pkb": "1:38:-1.06;1:40:4.93;1:42:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "test glycan nr. 2",
        "abstract_compound": null,
        "aliases": [
            "Name: test glycan nr. 2",
            "MetaCyc: CPD-14113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd24185",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "test glycan nr. 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S)-tetrahydrodaidzein",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S)-tetrahydrodaidzein",
            "MetaCyc: CPD-14114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.36,
        "deltagerr": 2.23,
        "formula": "C15H14O4",
        "id": "cpd24186",
        "inchikey": "YOSDNAMJVOLJKI-DZGCQCFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "(3R,4S)-tetrahydrodaidzein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.11;1:17:9.32;1:18:14.03",
        "pkb": "1:16:-5.47;1:17:-5.72;1:18:-3.30;1:19:-4.87",
        "smiles": "Oc1ccc([C@@H]2COc3cc(O)ccc3[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-D-xylulose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-D-xylulose",
            "MetaCyc: CPD-14116"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -460.68,
        "deltagerr": 1.16,
        "formula": "C14H21N3O15P2",
        "id": "cpd24187",
        "inchikey": "CPZOFDVOYWJRNZ-IOJHDDLYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "CDP-D-xylulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.51;1:20:14.03;1:21:12.07;1:22:13.56;1:23:12.69;1:26:1.82;1:28:3.20",
        "pkb": "1:16:4.34;1:18:-3.33;1:20:-3.58;1:21:-3.98;1:22:-3.66;1:23:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@H](O)C(=O)CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-D-arabinitol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-D-arabinitol; CDP-D-arabitol",
            "MetaCyc: CPD-14117"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -449.87,
        "deltagerr": 1.12,
        "formula": "C14H23N3O15P2",
        "id": "cpd24188",
        "inchikey": "DPJKHFICSGCNIR-GFIXSNHQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "CDP-D-arabinitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.19;1:20:12.35;1:21:15.03;1:22:13.65;1:23:12.93;1:26:3.20;1:28:1.82",
        "pkb": "1:16:4.34;1:19:-3.52;1:20:-3.54;1:21:-3.63;1:22:-3.66;1:23:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-dimethylurate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-dimethylurate; 1,3-dimethyluric acid; oxytheophylline",
            "MetaCyc: CPD-14118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.36,
        "deltagerr": 1.3,
        "formula": "C7H8N4O3",
        "id": "cpd24189",
        "inchikey": "OTSBKHHWSQYEHK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "1,3-dimethylurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:7.74;1:9:12.26",
        "pkb": "1:12:-5.92",
        "smiles": "Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-deamino-2'-hydroxyparomamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deamino-2'-hydroxyparomamine; 2'-deamino-2'-hydroxyparomamine; 4-O-alpha-D-glucopyranosyl-2-deoxy-D-streptamine",
            "KEGG: C20353",
            "MetaCyc: CPD-14127"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -32.45,
        "deltagerr": 1.87,
        "formula": "C12H26N2O8",
        "id": "cpd24190",
        "inchikey": "KXYGCYIEINSYLN-JCLMPDJQSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "2'-deamino-2'-hydroxyparomamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.19;1:9:13.37;1:19:12.84;1:20:14.65;1:21:12.14;1:22:15.14",
        "pkb": "1:1:-3.44;1:8:9.29;1:9:-3.62;1:10:7.45;1:19:-3.95;1:20:-3.68;1:21:-3.65;1:22:-2.98",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-deamino-2'-hydroxyneamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deamino-2'-hydroxyneamine; 2'-deamino-2'-hydroxyneamine",
            "KEGG: C20350",
            "MetaCyc: CPD-14128"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 19.14,
        "deltagerr": 2.03,
        "formula": "C12H28N3O7",
        "id": "cpd24191",
        "inchikey": "AWRLKTYNEGEURZ-JCLMPDJQSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "2'-deamino-2'-hydroxyneamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.94;1:9:14.34;1:19:12.15;1:20:12.86;1:21:13.40",
        "pkb": "1:1:-3.44;1:8:9.41;1:9:-3.62;1:10:8.70;1:19:-3.95;1:20:-3.68;1:21:-3.63;1:22:7.43",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-3-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-3-hydroxybenzoate; 4-amino-3-hydroxybenzoic acid",
            "MetaCyc: CPD-14129"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd24192",
        "inchikey": "NFPYJDZQOKCYIE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "4-amino-3-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.30;1:11:4.57",
        "pkb": "1:8:2.80;1:9:-6.08",
        "smiles": "Nc1ccc(C(=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-exo-hydroxy-1,8-cineole",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol; 2-exo-hydroxy-1,8-cineole",
            "MetaCyc: CPD-14130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O2",
        "id": "cpd24193",
        "inchikey": "YVCUGZBVCHODNB-DXEWVWIPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-exo-hydroxy-1,8-cineole",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.99",
        "pkb": "1:11:-3.24;1:12:-4.22",
        "smiles": "CC1(C)O[C@]2(C)CCC1C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-carboxymuconate-6-semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z)-2-amino-5-carboxymuconate-6-semialdehyde; (2E,4Z)-2-amino-5-carboxymuconic-6-semialdehyde; (2Z,4E)-5-amino-2-formylhexa-2,4-dienedioate; 2-amino-5-carboxymuconate-6-semialdehyde; 2-amino-5-carboxymuconic-6-semialdehyde",
            "MetaCyc: CPD-14131"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.06,
        "deltagerr": 0.9,
        "formula": "C7H6NO5",
        "id": "cpd24194",
        "inchikey": "DFTXITSJQUCPBX-AGRHYVPTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "2-amino-5-carboxymuconate-6-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.99;1:13:3.98",
        "pkb": "1:8:8.10;1:9:-8.12",
        "smiles": "[NH3+]/C(=C/C=C(/C=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-endo-hydroxy-1,8-cineole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-endo-hydroxy-1,8-cineole",
            "MetaCyc: CPD-14132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O2",
        "id": "cpd24195",
        "inchikey": "YVCUGZBVCHODNB-JDOFKEMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2-endo-hydroxy-1,8-cineole",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.99",
        "pkb": "1:11:-3.24;1:12:-4.22",
        "smiles": "CC1(C)O[C@]2(C)CCC1C[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-NADPHX",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate; (R)-NADPH-hydrate; (R)-NADPHX",
            "EcoCyc: CPD-14133",
            "KEGG: C20483",
            "MetaCyc: CPD-14133"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -514.16,
        "deltagerr": 1.68,
        "formula": "C21H28N7O18P3",
        "id": "cpd24196",
        "inchikey": "SZKXTJUOKARGIY-MTKBYBFRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 763.0,
        "name": "(R)-NADPHX",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:0.66;1:21:3.26;1:31:12.75;1:42:0.90;1:43:5.78",
        "pkb": "1:8:-1.06;1:31:-3.78;1:45:4.87;1:47:-7.46",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-1,3-benzenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-1,3-benzenediol; 4-aminobenzene-1,3-diol; 4-aminoresorcinol",
            "MetaCyc: CPD-14135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.24,
        "deltagerr": 1.5,
        "formula": "C6H7NO2",
        "id": "cpd24197",
        "inchikey": "ROCVGJLXIARCAC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "4-amino-1,3-benzenediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.43;1:9:10.04",
        "pkb": "1:7:5.41;1:8:-6.01;1:9:-5.74",
        "smiles": "Nc1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-pyridinedicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-pyridinedicarboxylate; 2,5-pyridinedicarboxylic acid; isocinchomeronic acid; pyridine-2,5-dicarboxylic acid",
            "MetaCyc: CPD-14136"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -94.54,
        "deltagerr": 0.79,
        "formula": "C7H3NO4",
        "id": "cpd24198",
        "inchikey": "LVPMIMZXDYBCDF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2,5-pyridinedicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.01;1:12:0.80",
        "pkb": "1:8:6.46",
        "smiles": "O=C([O-])c1ccc(C(=O)[O-])nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kanamycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: kanamycin D",
            "MetaCyc: CPD-14138"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -42.39,
        "deltagerr": 2.14,
        "formula": "C18H38N3O12",
        "id": "cpd24199",
        "inchikey": "NZCOZAMBHLSNDW-HNDNCJINSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "kanamycin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:13.19;1:25:13.93;1:26:14.80;1:27:11.94;1:28:12.49",
        "pkb": "1:19:8.71;1:20:7.57;1:21:9.45;1:24:-3.65;1:25:-3.68;1:26:-3.68;1:27:-3.95;1:28:-3.95",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3''-deamino-3''-hydroxykanamycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 3''-deamino-3''-hydroxykanamycin B; nebramycin factor 3",
            "MetaCyc: CPD-14139"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10.93,
        "deltagerr": 2.35,
        "formula": "C18H40N4O11",
        "id": "cpd24200",
        "inchikey": "MOWMHIINUAQFMU-DNBVWFFRSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 484.0,
        "name": "3''-deamino-3''-hydroxykanamycin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:13.46;1:27:12.91;1:28:12.16;1:29:14.75",
        "pkb": "1:19:8.13;1:20:9.47;1:21:8.79;1:22:7.46;1:25:-3.65;1:27:-3.68;1:28:-3.95;1:29:-3.63",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(2-hydroxyphenyl)propane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-hydroxyphenyl)propane; 1-hydroxy-2-n-propylbenzene; 2-n-propylphenol; 2-propylphenol; o-propylphenol",
            "MetaCyc: CPD-14147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.16,
        "deltagerr": 0.71,
        "formula": "C9H12O",
        "id": "cpd24201",
        "inchikey": "LCHYEKKJCUJAKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "1-(2-hydroxyphenyl)propane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.30",
        "pkb": "1:10:-5.47",
        "smiles": "CCCc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4Z)-2-hydroxy-6-oxonona-2,4-dienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-hydroxy-6-oxonona-2,4-dienoic acid; 2-Hondo; 2-hydroxy-6-oxo-nona-2,4-dienoate",
            "MetaCyc: CPD-14149"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -7.28,
        "deltagerr": 0.69,
        "formula": "C9H11O4",
        "id": "cpd24202",
        "inchikey": "XUNCLPUITPERRV-NIOMPZRHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "(2Z,4Z)-2-hydroxy-6-oxonona-2,4-dienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.96;1:12:3.67",
        "pkb": "1:10:-5.40;1:11:-5.99",
        "smiles": "CCCC(=O)/C=C\\C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxy-2-isopropylbenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2-isopropylbenzene; 2-isopropylphenol; o-cumenol; o-hydroxycumene; phenol, 2-(1-methylethyl)-",
            "MetaCyc: CPD-14150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.69,
        "deltagerr": 0.74,
        "formula": "C9H12O",
        "id": "cpd24203",
        "inchikey": "CRBJBYGJVIBWIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "1-hydroxy-2-isopropylbenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.50",
        "pkb": "1:10:-5.23",
        "smiles": "CC(C)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-deamino-2'-hydroxy-6'-oxoparomamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deamino-2'-hydroxy-6'-dehydroparomamine; 2'-deamino-2'-hydroxy-6'-dehydroparomamine; 2'-deamino-2'-hydroxy-6'-oxoparomamine",
            "KEGG: C20351",
            "MetaCyc: CPD-14156"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -42.83,
        "deltagerr": 1.87,
        "formula": "C12H24N2O8",
        "id": "cpd24204",
        "inchikey": "NINNJPOSRPHVPI-JCLMPDJQSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "2'-deamino-2'-hydroxy-6'-oxoparomamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.32;1:9:13.35;1:14:17.90;1:19:12.82;1:20:14.92;1:21:12.13",
        "pkb": "1:1:-3.44;1:8:9.27;1:9:-3.62;1:10:7.43;1:19:-3.95;1:20:-3.68;1:21:-3.69",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-deoxycarbamoylkanamycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-deoxycarbamoylkanamycin C",
            "MetaCyc: CPD-14160"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -362.3,
        "deltagerr": 3.84,
        "formula": "C19H41N5O11",
        "id": "cpd24205",
        "inchikey": "SKEYIZNDTHRXMS-PBSUHMDJSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 511.0,
        "name": "3'-deoxycarbamoylkanamycin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:14.23;1:27:13.62;1:28:12.53;1:29:13.10",
        "pkb": "1:20:9.59;1:21:9.05;1:22:8.50;1:23:7.55;1:26:-3.21;1:27:-3.48;1:28:-3.78;1:29:-3.63",
        "smiles": "NC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dibekacin",
        "abstract_compound": null,
        "aliases": [
            "Name: dibekacin",
            "MetaCyc: CPD-14161"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 144.84,
        "deltagerr": 2.59,
        "formula": "C18H42N5O8",
        "id": "cpd24206",
        "inchikey": "JJCQSGDBDPYCEO-XVZSLQNASA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "dibekacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:13.75;1:26:12.54;1:27:13.13",
        "pkb": "1:19:9.84;1:20:9.37;1:21:7.55;1:22:8.52;1:23:8.97;1:25:-3.48;1:26:-3.78;1:27:-3.63",
        "smiles": "[NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arbekacin",
        "abstract_compound": null,
        "aliases": [
            "Name: arbekacin",
            "MetaCyc: CPD-14162"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 144.79,
        "deltagerr": 2.83,
        "formula": "C22H49N6O10",
        "id": "cpd24207",
        "inchikey": "MKKYBZZTJQGVCD-XTCKQBCOSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "arbekacin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:13.51;1:32:12.49;1:33:13.01",
        "pkb": "1:23:9.99;1:24:9.53;1:25:9.16;1:26:8.37;1:27:8.81;1:30:-3.61;1:32:-3.78;1:33:-3.63",
        "smiles": "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',3,3'-tetrahydroxybiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',3,3'-tetrahydroxybiphenyl",
            "MetaCyc: CPD-14164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.09,
        "deltagerr": 2.05,
        "formula": "C12H10O4",
        "id": "cpd24208",
        "inchikey": "AIEZFWSIZQLXEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "2,2',3,3'-tetrahydroxybiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.27;1:14:9.55;1:15:8.03;1:16:15.47",
        "pkb": "1:13:-6.31;1:14:-6.31;1:15:-6.41;1:16:-6.41",
        "smiles": "Oc1cccc(-c2cccc(O)c2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-6-oxo-6-(2,3-dihydroxyphenyl)-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,2E)-2-hydroxy-6-oxo-6-(2,3-dihydroxyphenyl)-hexa-2,4-dienoate; 2-hydroxy-6-oxo-6-(2,3-dihydroxyphenyl)-hexa-2,4-dienoate",
            "MetaCyc: CPD-14165"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.73,
        "deltagerr": 1.26,
        "formula": "C12H9O6",
        "id": "cpd24209",
        "inchikey": "JFQLMGJVLFOTFW-QXYPORFMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "2-hydroxy-6-oxo-6-(2,3-dihydroxyphenyl)-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.03;1:15:11.22;1:16:7.39;1:17:2.70",
        "pkb": "1:13:-7.47;1:14:-6.32;1:15:-6.30;1:16:-7.53",
        "smiles": "O=C([O-])/C(O)=C/C=C/C(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-benzenediol, phenyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-benzenediol, phenyl-; 2,5-dihydroxybiphenyl; 2-phenylhydroquinone; biphenyl-2,5-diol; hydroquinone, phenyl-; phenylhydroquinone",
            "MetaCyc: CPD-14169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.49,
        "deltagerr": 1.3,
        "formula": "C12H10O2",
        "id": "cpd24210",
        "inchikey": "XCZKKZXWDBOGPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "1,4-benzenediol, phenyl-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.30;1:14:9.47",
        "pkb": "1:13:-5.90;1:14:-5.99",
        "smiles": "Oc1ccc(O)c(-c2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-6-endo-hydroxycamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-6-endo-hydroxycamphor",
            "MetaCyc: CPD-14180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.53,
        "deltagerr": 6.15,
        "formula": "C10H16O2",
        "id": "cpd24211",
        "inchikey": "UNOCSJVDJYDPTN-XSSZXYGBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(+)-6-endo-hydroxycamphor",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.52",
        "pkb": "1:11:-3.01;1:12:-7.53",
        "smiles": "CC1(C)[C@H]2CC(=O)[C@]1(C)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'''-acetyl-6'''-hydroxyparomomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'''-acetyl-6'''-hydroxyparomomycin",
            "MetaCyc: CPD-14186"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -48.56,
        "deltagerr": 2.53,
        "formula": "C25H49N4O16",
        "id": "cpd24212",
        "inchikey": "BTGHERUFBGVQJR-KVQCZYKRSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 658.0,
        "name": "2'''-acetyl-6'''-hydroxyparomomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:11.82;1:35:13.35;1:36:12.86;1:38:14.40;1:39:12.36",
        "pkb": "1:26:9.61;1:27:8.26;1:28:7.60;1:35:-3.63;1:36:-3.63;1:38:-3.52;1:39:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'''-hydroxyparomomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'''-hydroxyparomomycin",
            "MetaCyc: CPD-14187"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -30.65,
        "deltagerr": 2.5,
        "formula": "C23H48N4O15",
        "id": "cpd24213",
        "inchikey": "VCHIDEKSPVNIGR-VZXHOKRSSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.0,
        "name": "6'''-hydroxyparomomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:13.33;1:33:12.81;1:35:14.41;1:36:12.19",
        "pkb": "1:24:9.62;1:25:8.49;1:26:8.00;1:27:7.49;1:32:-3.63;1:33:-3.63;1:35:-3.51;1:36:-3.95",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'''-oxoparomomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'''-oxoparomomycin",
            "MetaCyc: CPD-14188"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -41.02,
        "deltagerr": 2.52,
        "formula": "C23H46N4O15",
        "id": "cpd24214",
        "inchikey": "CRRIWJLXIQKIRW-VZXHOKRSSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "6'''-oxoparomomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:13.31;1:33:12.78;1:35:14.37;1:36:12.18",
        "pkb": "1:24:9.62;1:25:8.47;1:26:7.99;1:27:7.48;1:32:-3.63;1:33:-3.68;1:35:-3.51;1:36:-3.95",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5''-phosphoribosylparomamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5''-phosphoribosylparomamine",
            "MetaCyc: CPD-14189"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -231.93,
        "deltagerr": 2.11,
        "formula": "C17H35N3O14P",
        "id": "cpd24215",
        "inchikey": "IEKDKSCVBGZPST-VVPCINPTSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.0,
        "name": "5''-phosphoribosylparomamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:13.97;1:24:13.09;1:26:12.22;1:27:1.22;1:28:6.23",
        "pkb": "1:18:9.61;1:19:8.27;1:20:7.61;1:23:-3.63;1:24:-3.68;1:26:-3.95",
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-hydroxycholest-5-en-7-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxycholest-5-en-7-one; 5-cholesten-3beta-ol-7-one; 7-ketocholesterol; 7-oxocholesterol; cholesterol, 7-oxo-",
            "MetaCyc: CPD-14195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.26,
        "deltagerr": 6.85,
        "formula": "C27H44O2",
        "id": "cpd24216",
        "inchikey": "YIKKMWSQVKJCOP-ABXCMAEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "3beta-hydroxycholest-5-en-7-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:17.49;1:28:18.27",
        "pkb": "1:28:-1.37;1:29:-5.23",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cholesterol 7alpha,8alpha-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: cholesterol 7alpha,8alpha-epoxide",
            "MetaCyc: CPD-14198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H44O2",
        "id": "cpd24217",
        "inchikey": "YYRXEPHIVZZZRW-BSXOSYDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "cholesterol 7alpha,8alpha-epoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.20",
        "pkb": "1:28:-1.40;1:29:-4.26",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3C=C3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cholestanol 7alpha,8alpha-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: cholestanol 7alpha,8alpha-epoxide",
            "MetaCyc: CPD-14199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O2",
        "id": "cpd24218",
        "inchikey": "JUEGMZBKIWIYAP-AIHIOHONSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "cholestanol 7alpha,8alpha-epoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.30",
        "pkb": "1:28:-1.36;1:29:-4.23",
        "smiles": "CC(C)CCC[C@@H](C)C1CCC2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3C[C@H]3O[C@]123",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-alpha-curcumene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-curcumene; (S)-(-)-alpha-curcumene; 4-[(1S)-1,5-dimethylhex-4-enyl]-1-methylbenzene",
            "MetaCyc: CPD-14201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.52,
        "deltagerr": 1.39,
        "formula": "C15H22",
        "id": "cpd24219",
        "inchikey": "VMYXUZSZMNBRCN-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "(+)-alpha-curcumene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@H](C)c1ccc(C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gentamicin A2e",
        "abstract_compound": null,
        "aliases": [
            "Name: gentamicin A2e; gentamycin A2e",
            "MetaCyc: CPD-14208"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -2.86,
        "deltagerr": 2.12,
        "formula": "C18H38N3O11",
        "id": "cpd24220",
        "inchikey": "AMZLXMARJVOBPW-ZMIZJJJXSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "gentamicin A2e",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:13.69;1:24:14.84;1:26:12.14;1:27:12.78;1:28:13.22",
        "pkb": "1:19:9.37;1:20:7.48;1:21:8.21;1:23:-3.53;1:24:-3.67;1:26:-3.64;1:27:-3.95;1:28:-3.63",
        "smiles": "CC(O)[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gentamicin C2a",
        "abstract_compound": null,
        "aliases": [
            "Name: gentamicin C2a; gentamycin C2a",
            "MetaCyc: CPD-14212"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 230.18,
        "deltagerr": 2.91,
        "formula": "C20H46N5O7",
        "id": "cpd24221",
        "inchikey": "XUFIWSHGXVLULG-BSBKYKEKSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "gentamicin C2a",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:13.16;1:27:12.55;1:28:13.84",
        "pkb": "1:21:10.01;1:22:9.13;1:23:7.57;1:24:8.68;1:25:9.52;1:26:-3.63;1:27:-3.78;1:28:-3.42",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gentamicin B",
        "abstract_compound": null,
        "aliases": [
            "Name: gentamicin B; gentamycin B",
            "MetaCyc: CPD-14217"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 74.59,
        "deltagerr": 2.63,
        "formula": "C19H42N4O10",
        "id": "cpd24222",
        "inchikey": "RHRAMPXHWHSKQB-GGEUKFTFSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "gentamicin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:14.75;1:25:13.36;1:26:12.11;1:28:12.74",
        "pkb": "1:20:8.61;1:21:9.65;1:22:9.14;1:23:7.56;1:24:-3.63;1:25:-3.68;1:26:-3.95;1:28:-3.78",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gentamicin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: gentamicin B1; gentamycin B1",
            "MetaCyc: CPD-14218"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 96.28,
        "deltagerr": 2.64,
        "formula": "C20H44N4O10",
        "id": "cpd24223",
        "inchikey": "ABCLPPNEPBAKRL-YVAQTOMNSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "gentamicin B1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:13.35;1:26:14.75;1:27:12.11;1:29:12.74",
        "pkb": "1:21:8.73;1:22:9.69;1:23:9.21;1:24:7.57;1:25:-3.68;1:26:-3.64;1:27:-3.95;1:29:-3.78",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C(C)[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-nonadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nonadecene",
            "MetaCyc: CPD-14220"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 412.49,
        "deltagerr": 1.67,
        "formula": "C19H38",
        "id": "cpd24224",
        "inchikey": "NHLUYCJZUXOUBX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "1-nonadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-methyl-1-nonadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-methyl-1-nonadecene",
            "MetaCyc: CPD-14221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 434.18,
        "deltagerr": 1.71,
        "formula": "C20H40",
        "id": "cpd24225",
        "inchikey": "MIFZKKJXDFCYRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "18-methyl-1-nonadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-methyl-1-nonadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-methyl-1-nonadecene",
            "MetaCyc: CPD-14222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 434.18,
        "deltagerr": 1.71,
        "formula": "C20H40",
        "id": "cpd24226",
        "inchikey": "NRDJNVMOHMXHHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "17-methyl-1-nonadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCC(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-heptadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-heptadecene",
            "MetaCyc: CPD-14223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 370.17,
        "deltagerr": 1.49,
        "formula": "C17H34",
        "id": "cpd24227",
        "inchikey": "ADOBXTDBFNCOBN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "1-heptadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-pentadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-pentadecene",
            "MetaCyc: CPD-14227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 327.86,
        "deltagerr": 1.31,
        "formula": "C15H30",
        "id": "cpd24228",
        "inchikey": "PJLHTVIBELQURV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "1-pentadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hexadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadecene",
            "MetaCyc: CPD-14228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 349.01,
        "deltagerr": 1.4,
        "formula": "C16H32",
        "id": "cpd24229",
        "inchikey": "GQEZCXVZFLOKMC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "1-hexadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-octadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-octadecene",
            "MetaCyc: CPD-14229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 391.33,
        "deltagerr": 1.58,
        "formula": "C18H36",
        "id": "cpd24230",
        "inchikey": "CCCMONHAUSKTEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "1-octadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-heneicosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-heneicosene",
            "MetaCyc: CPD-14230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 454.81,
        "deltagerr": 1.85,
        "formula": "C21H42",
        "id": "cpd24231",
        "inchikey": "JTOGFHAZQVDOAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "1-heneicosene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosane",
        "abstract_compound": null,
        "aliases": [
            "Name: eicosane",
            "MetaCyc: CPD-14231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 434.04,
        "deltagerr": 1.73,
        "formula": "C20H42",
        "id": "cpd24232",
        "inchikey": "CBFCDTFDPHXCNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "eicosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-eicosadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-eicosadecene; 1-eicosene; 1-icosadecene; 1-icosene",
            "MetaCyc: CPD-14232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 433.65,
        "deltagerr": 1.76,
        "formula": "C20H40",
        "id": "cpd24233",
        "inchikey": "VAMFXQBUQXONLZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "1-eicosadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-methyl-1-eicosadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-methyl-1-eicosadecene; 19-methyl-1-eicosene; 19-methyl-1-icosadecene; 19-methyl-1-icosene",
            "MetaCyc: CPD-14233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 455.34,
        "deltagerr": 1.8,
        "formula": "C21H42",
        "id": "cpd24234",
        "inchikey": "YBPLKZNHCWRDMV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "19-methyl-1-eicosadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-methyl-1-octadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-methyl-1-octadecene",
            "MetaCyc: CPD-14235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 413.02,
        "deltagerr": 1.62,
        "formula": "C19H38",
        "id": "cpd24235",
        "inchikey": "QFSPMMYUOXFQLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "17-methyl-1-octadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-methyl-1-heptadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-methyl-1-heptadecene",
            "MetaCyc: CPD-14236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 391.86,
        "deltagerr": 1.53,
        "formula": "C18H36",
        "id": "cpd24236",
        "inchikey": "YYKNUHDZGPGUAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "16-methyl-1-heptadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-methyl-1-heptadecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-methyl-1-heptadecene",
            "MetaCyc: CPD-14237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 391.86,
        "deltagerr": 1.53,
        "formula": "C18H36",
        "id": "cpd24237",
        "inchikey": "UAXCRWUQMVWUSB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "15-methyl-1-heptadecene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCCCC(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,9,12,15,19,22,25,28-hentriacontanonaene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,9,12,15,19,22,25,28-hentriacontanonaene; hentriaconta-3,6,9,12,15,19,22,25,28-nonaene",
            "MetaCyc: CPD-14238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 657.89,
        "deltagerr": 3.5,
        "formula": "C31H46",
        "id": "cpd24238",
        "inchikey": "QBQCAYTWEQRERN-VHUCEKMMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "3,6,9,12,15,19,22,25,28-hentriacontanonaene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexadeca-4,7,10,13-tetraene-1-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraene-1-oyl-CoA; hexadeca-4,7,10,13-tetraene-1-oyl-CoA",
            "MetaCyc: CPD-14239"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -149.97,
        "deltagerr": 2.96,
        "formula": "C37H54N7O17P3S",
        "id": "cpd24239",
        "inchikey": "JTUHLFLWSYGZLP-WADDQEABSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 997.0,
        "name": "hexadeca-4,7,10,13-tetraene-1-oyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oyl-CoA",
            "MetaCyc: CPD-14240"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 135.98,
        "deltagerr": 4.54,
        "formula": "C53H76N7O18P3S",
        "id": "cpd24240",
        "inchikey": "AOCPWDQONBMXFB-LAHCRWGNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1227.0,
        "name": "hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:63:12.61;1:67:0.92;1:69:5.94;1:70:0.83;1:72:3.27",
        "pkb": "1:57:4.89;1:58:-7.46;1:59:-1.06;1:63:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]octadeca-6,9,12,15-tetraenoate; hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate",
            "MetaCyc: CPD-14241"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 108.9,
        "deltagerr": 4.01,
        "formula": "C32H45O3",
        "id": "cpd24241",
        "inchikey": "VOTCRAFVNCQSEW-WVJLMEJVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.87;1:35:4.57",
        "pkb": "1:33:-7.61",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[C@@H](C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-myristate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-myristate",
            "MetaCyc: CPD-14242"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 148.67,
        "deltagerr": 1.0,
        "formula": "C14H25O3",
        "id": "cpd24242",
        "inchikey": "XLKOZYOVXNPWGT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0,
        "name": "3-oxo-myristate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.48;1:16:4.44",
        "pkb": "1:15:-7.54",
        "smiles": "CCCCCCCCCCCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one",
        "abstract_compound": null,
        "aliases": [
            "Name: hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one",
            "MetaCyc: CPD-14243"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 609.71,
        "deltagerr": 3.35,
        "formula": "C31H46O",
        "id": "cpd24243",
        "inchikey": "SHEUZXKTWNTOSU-CKKCRWTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:32:-7.36",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,7,10,13-hexadecatetraeneoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z)-hexadecatetra-4,7,10,13-eneoate; (4Z,7Z,10Z,13Z)-hexadecatetraeneoate; 4,7,10,13-hexadecatetraeneoate; hexadeca-4,7,10,13-tetraenoate",
            "MetaCyc: CPD-14244"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 236.2,
        "deltagerr": 1.55,
        "formula": "C16H23O2",
        "id": "cpd24244",
        "inchikey": "IVTCJQZAGWTMBZ-LTKCOYKYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "4,7,10,13-hexadecatetraeneoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.89",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-hydroxy-hentriaconta-3,6,9,12,19,22,25,28-octaene-15-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-hydroxy-hentriaconta-3,6,9,12,19,22,25,28-octaene-15-oyl-CoA",
            "MetaCyc: CPD-14245"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 146.79,
        "deltagerr": 4.44,
        "formula": "C53H78N7O18P3S",
        "id": "cpd24245",
        "inchikey": "NNHHXZALCNYLSZ-KHRIRXQQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1229.0,
        "name": "16-hydroxy-hentriaconta-3,6,9,12,19,22,25,28-octaene-15-oyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:63:12.61;1:67:0.92;1:69:5.94;1:70:0.83;1:72:3.27",
        "pkb": "1:57:4.89;1:58:-7.46;1:59:-1.06;1:63:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(O)C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,4-Diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose; UDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose; UDP-N,N'-Diacetylbacillosamine; UDP-N,N'-diacetylbacillosamine",
            "KEGG: C20357",
            "MetaCyc: CPD-14248"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -429.9,
        "deltagerr": 1.69,
        "formula": "C19H28N4O16P2",
        "id": "cpd24246",
        "inchikey": "KCAODEOZHCZEBC-TUHJILAWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.0,
        "name": "UDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.64;1:10:9.70;1:14:13.68;1:20:3.18;1:24:1.74;1:30:12.12;1:33:14.26;1:36:13.12",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.36",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8-heptadecadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8-heptadecadiene; 1E,8Z-heptadecadiene",
            "MetaCyc: CPD-14249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 369.18,
        "deltagerr": 1.51,
        "formula": "C17H32",
        "id": "cpd24247",
        "inchikey": "ZCNSOBXQEHNQMJ-ICFOKQHNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0,
        "name": "1,8-heptadecadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8,11-heptadecatriene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8,11-heptadecatriene; 1E,8Z,11Z-heptadecatriene",
            "MetaCyc: CPD-14250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 368.2,
        "deltagerr": 1.58,
        "formula": "C17H30",
        "id": "cpd24248",
        "inchikey": "XFZBIINLEPBMDY-NERFDCTISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "1,8,11-heptadecatriene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,8,11,14-heptadecatetraene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,8,11,14-heptadecatetraene; 1E,8Z,11Z,14Z-heptadecatetraene",
            "MetaCyc: CPD-14251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 367.21,
        "deltagerr": 1.71,
        "formula": "C17H28",
        "id": "cpd24249",
        "inchikey": "JXRNMQDTJAQLAQ-UTZXOHNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "1,8,11,14-heptadecatetraene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,14-nonadecadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,14-nonadecadiene",
            "MetaCyc: CPD-14252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 411.5,
        "deltagerr": 1.68,
        "formula": "C19H36",
        "id": "cpd24250",
        "inchikey": "MYTTWBLCPBFMFR-ZRDIBKRKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "1,14-nonadecadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCCC/C=C/CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose-diphospho-tritrans,heptacis-undecaprenol; N,N'-Diacetyl-alpha-D-bacillosaminyldiphospho-tritrans,heptacis-undecaprenol; N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol; N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol; N,N'-diacetylbacillosaminyl-alpha1-diphospho-tri-trans,hepta-cis-undecaprenol",
            "KEGG: C20421",
            "MetaCyc: CPD-14254"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 751.21,
        "deltagerr": 6.93,
        "formula": "C65H106N2O11P2",
        "id": "cpd24251",
        "inchikey": "IUPUBECBZWCNJL-DBXODTDNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1154.0,
        "name": "N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.73;1:10:12.38;1:13:13.81;1:16:13.05;1:43:3.17",
        "pkb": "1:8:-4.65;1:13:-3.36;1:18:-1.77;1:21:-1.14",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-galactosaminyl-alpha-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyldiphospho-tritrans,heptacis-undecaprenol; N-acetyl-D-galactosaminyl-alpha-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol; N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol; N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-tri-trans,hepta-cis-undecaprenol",
            "KEGG: C20427",
            "MetaCyc: CPD-14256"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 725.2,
        "deltagerr": 7.29,
        "formula": "C73H119N3O16P2",
        "id": "cpd24252",
        "inchikey": "XKBQJSBUHZIVDD-SKYXNNIUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1357.0,
        "name": "N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.73;1:10:12.00;1:15:12.85;1:42:3.17;1:54:14.22;1:58:13.29;1:60:14.88;1:61:12.44",
        "pkb": "1:54:-3.52;1:58:-3.63;1:60:-2.98",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol; (N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol; GalNAc-alpha-(1->4)-GalNAc-alpha-(1->3)-diNAcBac-PP-tritrans,heptacis-undecaprenol; N-acetyl-D-galactosaminyl-alpha-(1->4)-N-acetyl-D-galactosaminyl-alpha-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tritrans,heptacis-undecaprenol; N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
            "MetaCyc: CPD-14257"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 699.19,
        "deltagerr": 7.69,
        "formula": "C81H132N4O21P2",
        "id": "cpd24253",
        "inchikey": "YKMPJLRXZZMPEK-PTNPFIJJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1560.0,
        "name": "(N-acetylgalactosaminyl)2-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:82:12.84;1:83:11.75;1:84:12.49;1:85:12.16;1:92:13.21;1:94:13.67;1:96:3.17;1:97:1.73",
        "pkb": "1:92:-3.63;1:94:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(N-acetylgalactosaminyl)5-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (N-acetylgalactosaminyl)5-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol; (N-acetylgalactosaminyl)5-N,N'-diacetylbacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol; N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol; N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-tri-trans,hepta-cis-undecaprenol; [GalNAc-alpha-(1->4)]4-GalNAc-alpha-(1->3)-diNAcBac-PP-tritrans,heptacis-undecaprenol",
            "MetaCyc: CPD-14258"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 621.16,
        "deltagerr": 9.11,
        "formula": "C105H171N7O36P2",
        "id": "cpd24254",
        "inchikey": "YGYQMWIRLGPSQQ-BRXZKMRRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2169.0,
        "name": "(N-acetylgalactosaminyl)5-N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:107:12.95;1:108:12.08;1:109:11.45;1:110:11.81;1:111:12.58;1:112:12.31;1:132:3.17;1:133:1.73",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(N-acetylgalactosaminyl)2-(glucosaminyl)N-acetylgalactosaminyl-(N-acetylgalactosaminyl)2- N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (N-acetylgalactosaminyl)2-(glucosaminyl)N-acetylgalactosaminyl-(N-acetylgalactosaminyl)2- N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol; (N-acetylgalactosaminyl)2-(glucosyl)-(N-acetylgalactosaminyl)3- N,N'-diacetylbacillosaminyl-diphospho-tri-trans,hepta-cis-undecaprenol; GalNAc-alpha1,4-GalNAc-alpha1,4-(Glcbeta1,3)-GalNAc-alpha1,4-GalNAc-alpha1,4-GalNAc-alpha1,3-Bac-alpha1-PP-Und; N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-[glucosyl-beta1,3]-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,4-N-acetylgalactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-tri-trans,hepta-cis-undecaprenol",
            "MetaCyc: CPD-14259"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 559.62,
        "deltagerr": 9.33,
        "formula": "C111H181N7O41P2",
        "id": "cpd24255",
        "inchikey": "UNWLHBGOABGYBQ-DZBHWJKISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2331.0,
        "name": "(N-acetylgalactosaminyl)2-(glucosaminyl)N-acetylgalactosaminyl-(N-acetylgalactosaminyl)2- N,N'-diacetylbacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:113:12.92;1:114:11.41;1:115:11.78;1:116:12.29;1:117:12.55;1:118:12.05;1:141:3.17;1:142:1.73",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "showacene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-1,2-didehydro-2,3-dihydrobotryococcene; showacene",
            "MetaCyc: CPD-14261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 662.49,
        "deltagerr": 3.26,
        "formula": "C31H52",
        "id": "cpd24256",
        "inchikey": "FJYZTSTYDFHWJY-PFRWBQKDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "showacene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/C(C)CC/C=C(\\C)CCC(C)C(=C)C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethylbotryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene; dimethylbotryococcene",
            "MetaCyc: CPD-14262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.21,
        "deltagerr": 2.67,
        "formula": "C32H54",
        "id": "cpd24257",
        "inchikey": "YIERDWVPDSIPLW-PTFXNVDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "dimethylbotryococcene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/C(C)CC/C=C(\\C)CCC(C)C(=C)C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monomethylsqualene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-1,2-didehydro-2,3-dihydrosqualene; monomethylsqualene",
            "MetaCyc: CPD-14263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.83,
        "deltagerr": 3.07,
        "formula": "C31H52",
        "id": "cpd24258",
        "inchikey": "ANCCRFGXJYBRIW-HONCBSOGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "monomethylsqualene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)C(C)CC/C(C)=C\\CC/C(C)=C/CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethylsqualene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene; dimethylsqualene",
            "MetaCyc: CPD-14264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.98,
        "deltagerr": 3.05,
        "formula": "C32H54",
        "id": "cpd24259",
        "inchikey": "LYHFPFHWBXEUPX-UUAIHUMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "dimethylsqualene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)C(C)CC/C(C)=C\\CC/C(C)=C/CC/C=C(/C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z)-tricos-9-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-tricos-9-ene; (Z)-9-tricosene",
            "MetaCyc: CPD-14266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 496.53,
        "deltagerr": 1.97,
        "formula": "C23H46",
        "id": "cpd24260",
        "inchikey": "IGOWHGRNPLFNDJ-ZPHPHTNESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "(9Z)-tricos-9-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15Z)-tetracos-15-enal",
        "abstract_compound": null,
        "aliases": [
            "Name: (15Z)-tetracos-15-enal; (Z)-15 tetracosenal",
            "MetaCyc: CPD-14267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 469.91,
        "deltagerr": 2.04,
        "formula": "C24H46O",
        "id": "cpd24261",
        "inchikey": "FOJRCTPWZIJOIP-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "(15Z)-tetracos-15-enal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.93",
        "pkb": "1:25:-6.94",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arachidoyl dodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: arachidoyl dodecanoate; dodecyl arachidate; dodecyl icosanoate",
            "AraCyc: CPD-14270",
            "CornCyc: CPD-14270",
            "MetaCyc: CPD-14270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 593.28,
        "deltagerr": 2.68,
        "formula": "C32H64O2",
        "id": "cpd24262",
        "inchikey": "GFFYHZLIDINABP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "arachidoyl dodecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:33:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-arachidoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-arachidoyl-CoA; 3-oxoicosanoyl-CoA",
            "AraCyc: CPD-14271",
            "MetaCyc: CPD-14271",
            "PlantCyc: CPD-14271"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -110.55,
        "deltagerr": 2.71,
        "formula": "C41H68N7O18P3S",
        "id": "cpd24263",
        "inchikey": "FYBVHNZJDVUVLJ-IBYUJNRCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1075.0,
        "name": "3-oxo-arachidoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:10.12;1:55:0.92;1:56:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-lignoceroyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-lignoceroyl-CoA; 3-oxotetracosanoyl-CoA",
            "AraCyc: CPD-14273",
            "MetaCyc: CPD-14273",
            "PlantCyc: CPD-14273"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -25.92,
        "deltagerr": 2.98,
        "formula": "C45H76N7O18P3S",
        "id": "cpd24264",
        "inchikey": "JJSJTIWFKNSCHC-JBKAVQFISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1131.0,
        "name": "3-oxo-lignoceroyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:10.12;1:59:0.92;1:60:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-cerotoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-cerotoyl-CoA; 3-oxohexacosanoyl-CoA",
            "AraCyc: CPD-14274",
            "MetaCyc: CPD-14274",
            "PlantCyc: CPD-14274"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 16.4,
        "deltagerr": 3.13,
        "formula": "C47H80N7O18P3S",
        "id": "cpd24265",
        "inchikey": "VOMUIFOBQMYJPJ-CPIGOPAHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1159.0,
        "name": "3-oxo-cerotoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:10.12;1:61:0.92;1:62:5.94;1:65:0.83;1:67:3.27",
        "pkb": "1:51:4.89;1:52:-7.46;1:53:-1.06",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxy-arachidoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-arachidoyl-CoA",
            "AraCyc: CPD-14275",
            "MetaCyc: CPD-14275",
            "PlantCyc: CPD-14275"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -99.73,
        "deltagerr": 2.66,
        "formula": "C41H70N7O18P3S",
        "id": "cpd24266",
        "inchikey": "KNSVYMFEJLUJST-AFMYZWIISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1077.0,
        "name": "(3R)-3-hydroxy-arachidoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:56:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxy-behenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-behenoyl-CoA; (3R)-3-hydroxy-docosanoyl-CoA",
            "AraCyc: CPD-14276",
            "MetaCyc: CPD-14276",
            "PlantCyc: CPD-14276"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -791.47,
        "deltagerr": 4.15,
        "formula": "C43H74N7O18P3S",
        "id": "cpd24267",
        "inchikey": "VNJQSRVXTRJVAZ-ZUIQSSPPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1105.0,
        "name": "(3R)-3-hydroxy-behenoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:54:12.61;1:57:0.92;1:58:5.94;1:61:0.83;1:63:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:54:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxy-lignoceroyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-lignoceroyl-CoA",
            "AraCyc: CPD-14277",
            "MetaCyc: CPD-14277",
            "PlantCyc: CPD-14277"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -15.1,
        "deltagerr": 2.94,
        "formula": "C45H78N7O18P3S",
        "id": "cpd24268",
        "inchikey": "QIBKBVRVOFIKLN-YSOWJFSKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1133.0,
        "name": "(3R)-3-hydroxy-lignoceroyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:60:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxy-cerotoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-cerotoyl-CoA",
            "AraCyc: CPD-14278",
            "MetaCyc: CPD-14278",
            "PlantCyc: CPD-14278"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 27.22,
        "deltagerr": 3.08,
        "formula": "C47H82N7O18P3S",
        "id": "cpd24269",
        "inchikey": "GBMJOTOUUWGTIA-CSLACTSSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1161.0,
        "name": "(3R)-3-hydroxy-cerotoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:58:12.61;1:61:0.92;1:62:5.94;1:65:0.83;1:67:3.27",
        "pkb": "1:51:4.89;1:52:-7.46;1:53:-1.06;1:58:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-arachidoenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-arachidoenoyl-CoA; trans-2,3-dihydro-arachido-2-enoyl-CoA; trans-arachido-2-enoyl-CoA",
            "AraCyc: CPD-14280",
            "MetaCyc: CPD-14280",
            "PlantCyc: CPD-14280"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -62.37,
        "deltagerr": 2.79,
        "formula": "C41H68N7O17P3S",
        "id": "cpd24270",
        "inchikey": "ROOFWBIMBMJYGA-DSAUMYHJSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1059.0,
        "name": "(2E)-arachidoenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:55:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-docosenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-docosenoyl-CoA; trans-2,3-dihydro-docosenoyl-CoA; trans-docos-2-enoyl-CoA",
            "AraCyc: CPD-14281",
            "MetaCyc: CPD-14281",
            "PlantCyc: CPD-14281"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -20.05,
        "deltagerr": 2.93,
        "formula": "C43H72N7O17P3S",
        "id": "cpd24271",
        "inchikey": "KRTIFNFQCJTGMV-DYAVHEMFSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1087.0,
        "name": "(2E)-docosenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.61;1:56:0.92;1:57:5.94;1:60:0.83;1:62:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:53:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-lignocerenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-lignocerenoyl-CoA; trans-2,3-dihydro-lignocerenoyl-CoA; trans-lignocer-2-enoyl-CoA",
            "AraCyc: CPD-14282",
            "MetaCyc: CPD-14282",
            "PlantCyc: CPD-14282"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 22.26,
        "deltagerr": 3.07,
        "formula": "C45H76N7O17P3S",
        "id": "cpd24272",
        "inchikey": "UVJKZCSQLMWPMV-LQJAWXTISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1115.0,
        "name": "(2E)-lignocerenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:55:12.61;1:58:0.92;1:59:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:55:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-cerotenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-cerotenoyl-CoA; trans-2,3-dihydro-cerotenoyl-CoA; trans-cerot-2-enoyl-CoA",
            "AraCyc: CPD-14283",
            "MetaCyc: CPD-14283",
            "PlantCyc: CPD-14283"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 64.58,
        "deltagerr": 3.21,
        "formula": "C47H80N7O17P3S",
        "id": "cpd24273",
        "inchikey": "GGUUXBBWTGIIGE-KESUDTCVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1143.0,
        "name": "(2E)-cerotenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:12.61;1:60:0.92;1:61:5.94;1:64:0.83;1:66:3.27",
        "pkb": "1:51:4.89;1:52:-7.46;1:53:-1.06;1:57:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C33 botryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: C33 botryococcene",
            "MetaCyc: CPD-14289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 707.06,
        "deltagerr": 3.39,
        "formula": "C33H56",
        "id": "cpd24274",
        "inchikey": "GUAPAZWRZCOQGT-JQUYWNEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "C33 botryococcene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-eicos-11-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-eicos-11-enoyl-CoA; 20:1 cis-11; 20:1(n-11)",
            "MetaCyc: CPD-14291"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -62.37,
        "deltagerr": 2.79,
        "formula": "C41H68N7O17P3S",
        "id": "cpd24275",
        "inchikey": "ZDRKXADSROCWCG-LURPFOQRSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1059.0,
        "name": "(11Z)-eicos-11-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:55:0.92;1:56:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13Z)-docos-13-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (13Z)-docos-13-enoyl-CoA; (Z)-13-docosenoyl-CoA; 22:1 cis-13; 22:1(n-13)",
            "MetaCyc: CPD-14293"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -20.05,
        "deltagerr": 2.93,
        "formula": "C43H72N7O17P3S",
        "id": "cpd24276",
        "inchikey": "OWGHRDKRIGXBJM-SPZFTOIUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1087.0,
        "name": "(13Z)-docos-13-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.61;1:56:0.92;1:58:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:53:-3.87",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-galactosyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol; galactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
            "MetaCyc: CPD-14295"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -426.01,
        "deltagerr": 6.52,
        "formula": "C71H116N2O16P2",
        "id": "cpd24277",
        "inchikey": "ZFCXXZJITFLNKV-BRIMUYPFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1316.0,
        "name": "galactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.93;1:73:11.94;1:74:15.03;1:77:13.43;1:78:14.43;1:79:12.45;1:81:3.17;1:82:1.73",
        "pkb": "1:74:-2.98;1:77:-3.65;1:78:-3.68;1:79:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(galactosaminyl)2-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (galactosaminyl)2-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol; (galactosyl)2-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol; beta-D-galactosyl-(1->4)-alpha-D-galactosyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol; galactosaminyl-beta1,4-galactosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
            "MetaCyc: CPD-14296"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -584.49,
        "deltagerr": 7.33,
        "formula": "C77H126N2O21P2",
        "id": "cpd24278",
        "inchikey": "YLBMEMMUCQFJPH-QOXIPRKZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1478.0,
        "name": "(galactosaminyl)2-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:78:13.05;1:79:11.77;1:85:14.23;1:86:13.69;1:87:12.22;1:88:12.60;1:90:3.17;1:91:1.73",
        "pkb": "1:85:-3.68;1:86:-3.69;1:87:-3.95;1:88:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glucosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucosyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-di-trans,octa-cis-undecaprenol; glucosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
            "MetaCyc: CPD-14297"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -426.01,
        "deltagerr": 6.52,
        "formula": "C71H116N2O16P2",
        "id": "cpd24279",
        "inchikey": "ZFCXXZJITFLNKV-HJVXFRPISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1316.0,
        "name": "glucosaminyl-alpha1,3-N,N'-diacetylbacillosaminyl-alpha1-diphospho-di-trans,octa-cis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:72:12.93;1:73:11.94;1:74:15.03;1:77:13.43;1:78:14.43;1:79:12.45;1:81:3.17;1:82:1.73",
        "pkb": "1:74:-2.98;1:77:-3.65;1:78:-3.68;1:79:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-(11Z)-eicos-11-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-(11Z)-eicos-11-enoyl-CoA",
            "AraCyc: CPD-14300",
            "MetaCyc: CPD-14300"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -111.54,
        "deltagerr": 2.79,
        "formula": "C41H66N7O18P3S",
        "id": "cpd24280",
        "inchikey": "ASKKPQKSCFYPPP-FVLDFCIYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1073.0,
        "name": "3-oxo-(11Z)-eicos-11-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:10.15;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-6-exo-hydroxycamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-6-exo-hydroxycamphor",
            "MetaCyc: CPD-14301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.53,
        "deltagerr": 6.15,
        "formula": "C10H16O2",
        "id": "cpd24281",
        "inchikey": "UNOCSJVDJYDPTN-FWWHASMVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "(+)-6-exo-hydroxycamphor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.52",
        "pkb": "1:11:-3.01;1:12:-7.53",
        "smiles": "CC1(C)[C@H]2CC(=O)[C@]1(C)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-D-alanine",
            "MetaCyc: CPD-14303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.02,
        "deltagerr": 1.06,
        "formula": "C4H9NO2",
        "id": "cpd24282",
        "inchikey": "GDFAOVXKHJXLEI-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "N-methyl-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:2.16",
        "pkb": "1:5:10.43",
        "smiles": "C[NH2+][C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-oxocamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Oxocamphor; 6-oxocamphor; Bornane-2,6-dione; bornane-2,6-dione",
            "KEGG: C20320",
            "MetaCyc: CPD-14304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.97,
        "deltagerr": 6.17,
        "formula": "C10H14O2",
        "id": "cpd24283",
        "inchikey": "PCEVUTCFZAQRKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "6-oxocamphor",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.73",
        "pkb": "1:11:-8.30;1:12:-7.33",
        "smiles": "CC12C(=O)CC(CC1=O)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S)-alpha-campholonate (enol form)",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-alpha-campholonate (enol form); [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate",
            "MetaCyc: CPD-14305"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 39.61,
        "deltagerr": 1.83,
        "formula": "C10H15O3",
        "id": "cpd24284",
        "inchikey": "URJCZGFYOSRITQ-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "(1S)-alpha-campholonate (enol form)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.09;1:13:4.73",
        "pkb": "1:11:-5.01",
        "smiles": "CC1=C(O)C[C@@H](CC(=O)[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",
            "MetaCyc: CPD-14307"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 39.61,
        "deltagerr": 1.83,
        "formula": "C10H15O3",
        "id": "cpd24285",
        "inchikey": "VRCGDJCVKWWRME-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "[(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.64",
        "pkb": "1:11:-7.42",
        "smiles": "C[C@H]1C(=O)C[C@@H](CC(=O)[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",
            "MetaCyc: CPD-14308"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 39.61,
        "deltagerr": 1.83,
        "formula": "C10H15O3",
        "id": "cpd24286",
        "inchikey": "VRCGDJCVKWWRME-RQJHMYQMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.64",
        "pkb": "1:11:-7.42",
        "smiles": "C[C@@H]1C(=O)C[C@@H](CC(=O)[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetraprenyl-beta-curcumene",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetraprenyl-beta-curcumene; tetraprenyl-beta-curcumene",
            "KEGG: C20276",
            "MetaCyc: CPD-14310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 697.53,
        "deltagerr": 3.82,
        "formula": "C35H56",
        "id": "cpd24287",
        "inchikey": "JNKLTDAEXGOBGE-NLSUEFBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.0,
        "name": "tetraprenyl-beta-curcumene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)C1=CCC(C)=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sporulenol",
        "abstract_compound": null,
        "aliases": [
            "Name: sporulenol",
            "MetaCyc: CPD-14311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.23,
        "deltagerr": 9.9,
        "formula": "C35H58O",
        "id": "cpd24288",
        "inchikey": "XKBZJGQFALBSTF-GAXFIYHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "sporulenol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:36:-0.46",
        "smiles": "CC1=CCC([C@H](C)CCC2[C@@]3(C)CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@@H]3CC[C@@]2(C)O)=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "miltiradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: Miltiradiene; miltiradiene",
            "KEGG: C20711",
            "MetaCyc: CPD-14312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.21,
        "deltagerr": 4.17,
        "formula": "C20H32",
        "id": "cpd24289",
        "inchikey": "BGVUIJDZTQIJIO-AZUAARDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "miltiradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bisphosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: bisphosphatidylglycerol",
            "MetaCyc: CPD-14316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd24290",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "bisphosphatidylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxyviolacein",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxyviolacein",
            "MetaCyc: CPD-14318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.9,
        "deltagerr": 2.72,
        "formula": "C20H13N3O2",
        "id": "cpd24291",
        "inchikey": "OJUJNNKCVPCATE-QGOAFFKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "deoxyviolacein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.68;1:22:11.61;1:23:10.52",
        "pkb": "1:24:-5.06;1:25:-1.88",
        "smiles": "O=C1NC(c2c[nH]c3ccccc23)=C/C1=C1\\C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protoviolaceinate",
        "abstract_compound": null,
        "aliases": [
            "Name: protoviolaceinate; protoviolaceinic acid",
            "MetaCyc: CPD-14319"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 147.06,
        "deltagerr": 2.29,
        "formula": "C21H14N3O3",
        "id": "cpd24292",
        "inchikey": "HNIIMOJBRIPGHJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "protoviolaceinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:16.14;1:23:17.54;1:24:14.72;1:25:9.52;1:27:3.56",
        "pkb": "1:25:-5.51",
        "smiles": "O=C([O-])c1[nH]c(-c2c[nH]c3ccc(O)cc23)cc1-c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protodeoxyviolaceinate",
        "abstract_compound": null,
        "aliases": [
            "Name: prodeoxyviolaceinate; protodeoxyviolaceinate; protodeoxyviolaceinic acid",
            "MetaCyc: CPD-14320"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 196.31,
        "deltagerr": 2.21,
        "formula": "C21H14N3O2",
        "id": "cpd24293",
        "inchikey": "SFLGFRJGKHRRID-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.0,
        "name": "protodeoxyviolaceinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.99;1:23:16.70;1:24:14.57;1:26:3.56",
        "pkb": "",
        "smiles": "O=C([O-])c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "proviolacein",
        "abstract_compound": null,
        "aliases": [
            "Name: proviolacein",
            "MetaCyc: CPD-14321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 194.6,
        "deltagerr": 2.59,
        "formula": "C20H13N3O2",
        "id": "cpd24294",
        "inchikey": "AEUPUFUMWGIQGG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "proviolacein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.63;1:22:15.81;1:24:9.12",
        "pkb": "1:23:0.22;1:24:-5.91",
        "smiles": "O=C1N=C(c2c[nH]c3ccc(O)cc23)C=C1c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prodeoxyviolacein",
        "abstract_compound": null,
        "aliases": [
            "Name: prodeoxyviolacein",
            "MetaCyc: CPD-14322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.85,
        "deltagerr": 2.46,
        "formula": "C20H13N3O",
        "id": "cpd24295",
        "inchikey": "FJERIADMHRRYAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.0,
        "name": "prodeoxyviolacein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.42;1:22:15.03",
        "pkb": "1:23:0.38",
        "smiles": "O=C1N=C(c2c[nH]c3ccccc23)C=C1c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxyviolaceinate",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxyviolaceinate; deoxyviolaceinic acid",
            "MetaCyc: CPD-14323"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 141.11,
        "deltagerr": 2.47,
        "formula": "C21H14N3O3",
        "id": "cpd24296",
        "inchikey": "YNGCGCMGWQFYIK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "deoxyviolaceinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:16.04;1:23:18.43;1:24:19.38;1:25:8.71;1:27:3.55",
        "pkb": "1:25:-8.67",
        "smiles": "O=C([O-])c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c(O)[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "violaceinate",
        "abstract_compound": null,
        "aliases": [
            "Name: violaceinate; violaceinic acid",
            "MetaCyc: CPD-14324"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 91.86,
        "deltagerr": 2.57,
        "formula": "C21H14N3O4",
        "id": "cpd24297",
        "inchikey": "AVEFAUDTSHGJQO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "violaceinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:16.99;1:23:18.54;1:24:19.45;1:25:9.59;1:26:8.65;1:28:3.55",
        "pkb": "1:25:-5.51;1:26:-8.67",
        "smiles": "O=C([O-])c1[nH]c(-c2c[nH]c3ccc(O)cc23)cc1-c1c(O)[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-11-cis-3-hydroxyretinal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-11-cis-3-Hydroxyretinal; (3S)-11-cis-3-hydroxyretinal; (3S)-3-hydroxy-11-cis-retinal",
            "KEGG: C20428",
            "MetaCyc: CPD-14328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.42,
        "deltagerr": 2.5,
        "formula": "C20H28O2",
        "id": "cpd24298",
        "inchikey": "QPRQNCDEPWLQRO-GQSKFBJNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(3S)-11-cis-3-hydroxyretinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.91",
        "pkb": "1:10:-1.09;1:21:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\C=O)C(C)(C)C[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-11-cis-3-hydroxyretinal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-11-cis-3-hydroxyretinal; (3R)-3-hydroxy-11-cis-retinal",
            "MetaCyc: CPD-14329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.42,
        "deltagerr": 2.5,
        "formula": "C20H28O2",
        "id": "cpd24299",
        "inchikey": "QPRQNCDEPWLQRO-NIKQCJNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(3R)-11-cis-3-hydroxyretinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:18.91",
        "pkb": "1:21:-4.06;1:22:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\C=O)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R)-4-hydroxy-11-cis-retinal",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-4-hydroxy-11-cis-retinal",
            "MetaCyc: CPD-14331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 364.13,
        "deltagerr": 2.66,
        "formula": "C21H30O",
        "id": "cpd24300",
        "inchikey": "CQQHREZJJCEPAW-BPYOLVTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "(4R)-4-hydroxy-11-cis-retinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:22:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\C=O)C(C)(C)CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-all-trans-3-hydroxyretinal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-all-trans-3-hydroxyretinal",
            "MetaCyc: CPD-14334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.42,
        "deltagerr": 2.5,
        "formula": "C20H28O2",
        "id": "cpd24301",
        "inchikey": "QPRQNCDEPWLQRO-ZCEAMUHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(3R)-all-trans-3-hydroxyretinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:18.91",
        "pkb": "1:21:-4.06;1:22:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-all-trans-3-hydroxyretinal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-all-trans-3-Hydroxyretinal; (3S)-all-trans-3-hydroxyretinal",
            "KEGG: C20429",
            "MetaCyc: CPD-14335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 303.42,
        "deltagerr": 2.5,
        "formula": "C20H28O2",
        "id": "cpd24302",
        "inchikey": "QPRQNCDEPWLQRO-IRVDFSNZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "(3S)-all-trans-3-hydroxyretinal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.91",
        "pkb": "1:7:-1.09;1:19:-4.06",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)C[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-all-trans-3-hydroxyretinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-all-trans-3-hydroxyretinol",
            "MetaCyc: CPD-14337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 313.79,
        "deltagerr": 2.43,
        "formula": "C20H30O2",
        "id": "cpd24303",
        "inchikey": "OBODKGDXEIUEIH-ZCEAMUHZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "(3R)-all-trans-3-hydroxyretinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.44;1:22:18.91",
        "pkb": "1:21:-2.17;1:22:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-all-trans-3-hydroxyretinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-all-trans-3-hydroxyretinol",
            "MetaCyc: CPD-14338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 313.79,
        "deltagerr": 2.43,
        "formula": "C20H30O2",
        "id": "cpd24304",
        "inchikey": "OBODKGDXEIUEIH-IRVDFSNZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "(3S)-all-trans-3-hydroxyretinol",
        "notes": [
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            "EQU"
        ],
        "pka": "1:21:16.44;1:22:18.91",
        "pkb": "1:21:-2.17;1:22:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)C[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-11-cis-3-hydroxyretinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-11-cis-3-hydroxyretinol; (3R)-3-hydroxy-11-cis-retinol",
            "MetaCyc: CPD-14339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 313.79,
        "deltagerr": 2.43,
        "formula": "C20H30O2",
        "id": "cpd24305",
        "inchikey": "OBODKGDXEIUEIH-NIKQCJNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "(3R)-11-cis-3-hydroxyretinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:21:16.44;1:22:18.91",
        "pkb": "1:21:-2.17;1:22:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\CO)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-11-cis-3-hydroxyretinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-11-cis-3-hydroxyretinol; (3S)-3-hydroxy-11-cis-retinol",
            "MetaCyc: CPD-14340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 313.79,
        "deltagerr": 2.43,
        "formula": "C20H30O2",
        "id": "cpd24306",
        "inchikey": "OBODKGDXEIUEIH-GQSKFBJNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "(3S)-11-cis-3-hydroxyretinol",
        "notes": [
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            "EQU"
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        "pka": "1:21:16.44;1:22:18.91",
        "pkb": "1:21:-2.17;1:22:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C\\C(C)=C\\CO)C(C)(C)C[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-iso-italicene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-iso-italicene; (+)-isoitalicene",
            "MetaCyc: CPD-14342",
            "PlantCyc: CPD-14342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd24307",
        "inchikey": "BWAXOYJGXIEEOE-RGCMKSIDSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-iso-italicene",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2C(C)(C)[C@H]3CC[C@@H](C)[C@@]23CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-3-(5-oxofuran-2-ylidene)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-3-(5-oxofuran-2-ylidene)propanoate; 2-oxo-3-(5-oxofuran-2-ylidene)propanoate",
            "KEGG: C20366",
            "MetaCyc: CPD-14343"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -120.8,
        "deltagerr": 1.14,
        "formula": "C7H3O5",
        "id": "cpd24308",
        "inchikey": "DDHFXYAKWRQJJH-ARJAWSKDSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "2-oxo-3-(5-oxofuran-2-ylidene)propanoate",
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            "EQ",
            "EQU"
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        "pka": "1:11:2.53",
        "pkb": "1:6:-6.95",
        "smiles": "O=C1C=C/C(=C/C(=O)C(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-5-hydroxybenzoate; 5-hydroxyanthranilate; 5-hydroxyanthranilic acid",
            "MetaCyc: CPD-14344"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.1,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd24309",
        "inchikey": "DPELYVFAULJYNX-UHFFFAOYSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "2-amino-5-hydroxybenzoate",
        "notes": [
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            "EQU"
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        "pka": "1:8:18.43;1:9:9.94;1:11:5.04",
        "pkb": "1:8:1.56;1:9:-6.08",
        "smiles": "Nc1cc(O)ccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitroanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitroanthranilate; 4-nitrroanthranilic acid",
            "MetaCyc: CPD-14345"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5N2O4",
        "id": "cpd24310",
        "inchikey": "UEALKTCRMBVTFN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "4-nitroanthranilate",
        "notes": [
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        "pka": "1:8:16.41;1:10:3.94",
        "pkb": "1:8:-0.27",
        "smiles": "Nc1cc([N+](=O)[O-])ccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "premithramycin A4",
        "abstract_compound": null,
        "aliases": [
            "Name: premithramycin A4",
            "MetaCyc: CPD-14350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.65,
        "deltagerr": 4.77,
        "formula": "C40H56O18",
        "id": "cpd24311",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 824.0,
        "name": "premithramycin A4",
        "notes": [
            "GC",
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        "pka": "1:42:10.36;1:43:9.08;1:44:12.19;1:45:13.18;1:46:13.63;1:47:7.86;1:50:12.77;1:51:14.73",
        "pkb": "1:42:-6.07;1:43:-6.22;1:44:-3.95;1:45:-3.58;1:46:-3.58;1:47:-5.79;1:50:-3.64;1:51:-3.32",
        "smiles": "CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "premithramycin B lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: premithramycin B lactone",
            "MetaCyc: CPD-14354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -706.34,
        "deltagerr": 8.23,
        "formula": "C53H72O25",
        "id": "cpd24312",
        "inchikey": "BWNNJKJJQAJRNH-ZGFWTYNKSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1108.0,
        "name": "premithramycin B lactone",
        "notes": [
            "GC",
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        "pka": "1:56:9.22;1:57:13.50;1:58:12.92;1:59:13.90;1:60:13.20;1:61:7.80;1:62:12.01;1:63:12.58",
        "pkb": "1:56:-6.28;1:57:-3.58;1:58:-3.58;1:59:-3.58;1:60:-3.58;1:61:-5.80;1:62:-4.13;1:63:-3.64",
        "smiles": "CO[C@@H]1C(O)=C(C(C)=O)OC(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-14356",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-14356",
            "MetaCyc: CPD-14356"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H40N3O15PR2S",
        "id": "cpd24313",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-14356",
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        "pka": "1:8:9.77;1:40:10.35;1:42:9.09;1:45:8.42;1:46:7.23;1:47:12.69;1:49:1.87",
        "pkb": "1:35:7.82;1:40:-6.09;1:42:-6.24;1:45:-6.23;1:46:-5.39;1:47:-3.81",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc2cc3cc(O)cc(O)c3c(O)c2c(O)c1C(=O)CC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-14357",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-14357",
            "MetaCyc: CPD-14357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H38N3O16PR2S",
        "id": "cpd24314",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-14357",
        "notes": [
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        "pka": "1:8:9.53;1:40:10.21;1:42:8.90;1:45:8.23;1:46:7.63;1:47:12.69;1:50:1.87",
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        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1cc2cc3cc(O)cc(O)c3c(O)c2c(O)c1C(=O)CC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-14358",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-14358",
            "MetaCyc: CPD-14358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H40N3O16PR2S",
        "id": "cpd24315",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-14358",
        "notes": [
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        "pka": "1:8:9.72;1:40:10.31;1:42:9.05;1:44:12.29;1:45:8.39;1:46:7.80;1:50:1.87",
        "pkb": "1:35:7.22;1:40:-6.09;1:42:-6.24;1:44:-4.10;1:45:-6.23;1:46:-5.40",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](O)c1cc2cc3cc(O)cc(O)c3c(O)c2c(O)c1C(=O)CC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-2-acetyl-3,4,8,10,11,12-hexahydroxy-1,4-dihydrotetracen-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-2-acetyl-3,4,8,10,11,12-hexahydroxy-1,4-dihydrotetracen-1-one",
            "MetaCyc: CPD-14359"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -157.22,
        "deltagerr": 6.78,
        "formula": "C20H12O8",
        "id": "cpd24316",
        "inchikey": "LFWFYKQYOBSMSB-INIZCTEOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "(4S)-2-acetyl-3,4,8,10,11,12-hexahydroxy-1,4-dihydrotetracen-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.52;1:22:9.75;1:23:7.87;1:24:12.97;1:26:8.78;1:27:7.08;1:28:2.17",
        "pkb": "1:22:-6.49;1:23:-6.64;1:24:-3.75;1:26:-6.63;1:27:-6.91;1:28:-8.41",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "4-demethylpremithracinone",
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        "aliases": [
            "Name: 4-demethylpremithracinone; demethylpremithracinone",
            "MetaCyc: CPD-14360"
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        "mass": 400.0,
        "name": "4-demethylpremithracinone",
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        "pka": "1:22:8.85;1:23:18.86;1:24:13.76;1:25:14.35;1:26:2.52;1:28:5.24;1:29:12.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "olivomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: olivomycin A",
            "MetaCyc: CPD-14363"
        ],
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        "mass": 1196.0,
        "name": "olivomycin A",
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        "pka": "1:59:15.24;1:61:8.91;1:62:14.24;1:63:12.24;1:64:12.90;1:65:13.34;1:66:7.72;1:70:13.76",
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        "source": "Primary Database"
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        "abbreviation": "durhamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: durhamycin A",
            "MetaCyc: CPD-14364"
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        "mass": 1284.0,
        "name": "durhamycin A",
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        "pka": "1:67:12.14;1:68:13.24;1:69:13.53;1:70:12.64;1:71:13.93;1:72:12.96;1:73:9.33;1:74:7.85",
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    },
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        "abbreviation": "1-[4,5,7,10-tetrahydroxy-3-(3-oxobutanoyl)anthracen-2-yl]pentane-1,2,4-trione",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-14365"
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        "deltag": -242.68,
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        "linked_compound": null,
        "mass": 437.0,
        "name": "1-[4,5,7,10-tetrahydroxy-3-(3-oxobutanoyl)anthracen-2-yl]pentane-1,2,4-trione",
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        "pka": "1:3:9.33;1:4:5.53;1:26:9.91;1:28:8.60;1:31:7.84;1:32:7.06",
        "pkb": "1:26:-6.49;1:28:-6.64;1:31:-6.64;1:32:-5.82",
        "smiles": "CC(=O)[CH-]C(=O)C(=O)c1cc2cc3cc(O)cc(O)c3c(O)c2c([O-])c1C(=O)CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "premithramycinone G",
        "abstract_compound": null,
        "aliases": [
            "Name: premithramycinone G",
            "MetaCyc: CPD-14366"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -246.92,
        "deltagerr": 4.58,
        "formula": "C23H14O10",
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        "linked_compound": null,
        "mass": 452.0,
        "name": "premithramycinone G",
        "notes": [
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        "pka": "1:3:9.80;1:26:6.91;1:27:8.73;1:31:8.09;1:32:4.65;1:33:12.48",
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        "smiles": "CC(=O)CC(=O)C1(O)C(C(C)=O)=C([O-])c2c1cc1c(c2O)C(=O)c2c(O)cc([O-])cc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-phenylbutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-phenylbutanoate; 4-phenylbutanoic acid; 4-phenylbutyrate; 4-phenylbutyric acid; benzenebutanoic acid; benzenebutyric acid",
            "MetaCyc: CPD-14367"
        ],
        "charge": -1,
        "comprised_of": null,
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        "formula": "C10H11O2",
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        "mass": 164.0,
        "name": "4-phenylbutanoic acid",
        "notes": [
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            "EQU"
        ],
        "pka": "1:11:4.81",
        "pkb": "",
        "smiles": "O=C([O-])CCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phenylpentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phenylpentanoic acid; 5-phenylvalerate; 5-phenylvaleric acid; benzenepentanoic acid; phenylpentanoic acid; phenylvaleric acid",
            "MetaCyc: CPD-14368"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 82.47,
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        "formula": "C11H13O2",
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        "mass": 178.0,
        "name": "5-phenylpentanoic acid",
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            "EQU"
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        "pka": "1:13:4.94",
        "pkb": "",
        "smiles": "O=C([O-])CCCCc1ccccc1",
        "source": "Primary Database"
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    {
        "abbreviation": "mithramycin SK",
        "abstract_compound": null,
        "aliases": [
            "Name: mithramycin SK",
            "MetaCyc: CPD-14369"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 1054.0,
        "name": "mithramycin SK",
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        "pka": "1:54:9.23;1:55:12.15;1:56:13.22;1:57:12.94;1:58:13.90;1:59:13.51;1:60:7.84;1:62:12.63",
        "pkb": "1:54:-6.28;1:55:-3.92;1:56:-3.58;1:57:-3.58;1:58:-3.58;1:59:-3.58;1:60:-5.79;1:62:-3.64",
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        "source": "Primary Database"
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    {
        "abbreviation": "mithramycin SA",
        "abstract_compound": null,
        "aliases": [
            "Name: mithramycin SA",
            "MetaCyc: CPD-14370"
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        "name": "mithramycin SA",
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        "pkb": "1:51:-6.28;1:52:-3.58;1:53:-3.58;1:54:-3.58;1:55:-3.58;1:56:-5.79;1:58:-3.64",
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        "source": "Primary Database"
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    {
        "abbreviation": "mithramycin SDK",
        "abstract_compound": null,
        "aliases": [
            "Name: mithramycin SDK",
            "MetaCyc: CPD-14371"
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        "name": "mithramycin SDK",
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        "smiles": "CO[C@H](C(=O)C(C)=O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-naphthalenol, decahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aS,7R,8aS)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-naphthalenol, decahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aS,7R,8aS)-; 5beta,10alpha-eudesm-11-en-4-ol; intermedeol",
            "MetaCyc: CPD-14374",
            "PlantCyc: CPD-14374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.08,
        "deltagerr": 3.55,
        "formula": "C15H26O",
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        "linked_compound": null,
        "mass": 222.0,
        "name": "1-naphthalenol, decahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aS,7R,8aS)-",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-0.46",
        "smiles": "C=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-14375",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-14375",
            "AraCyc: CPD-14375",
            "CornCyc: CPD-14375",
            "MetaCyc: CPD-14375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd24328",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-14375",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-selina-4,11-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-selina-4,11-diene; alpha-cyperene; eudesma-4,11-diene; naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-cis)-",
            "MetaCyc: CPD-14376",
            "PlantCyc: CPD-14376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.73,
        "deltagerr": 3.67,
        "formula": "C15H24",
        "id": "cpd24329",
        "inchikey": "MOTCYZHGMCNNRH-AWKYBWMHSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-selina-4,11-diene",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)C1CC[C@@]2(C)CCCC(C)=C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxybenzoate",
            "MetaCyc: CPD-14380"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.09,
        "deltagerr": 1.0,
        "formula": "C8H7O3",
        "id": "cpd24330",
        "inchikey": "ILUJQPXNXACGAN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "2-methoxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.73",
        "pkb": "1:11:-4.89",
        "smiles": "COc1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-cyclohexadiene-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-cyclohexadiene-1-carboxylic acid; cyclohex-2,5-dienecarboxylate; cyclohexa-2,5-diene-1-carboxylic acid",
            "MetaCyc: CPD-14381"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.82,
        "deltagerr": 2.21,
        "formula": "C7H7O2",
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        "inchikey": "SITZRXZBFQSDJO-UHFFFAOYSA-M",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 124.0,
        "name": "2,5-cyclohexadiene-1-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.52",
        "pkb": "",
        "smiles": "O=C([O-])C1C=CCC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-cyclohexadiene-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-cyclohexadiene-1-carboxylic acid; cyclohex-1,4-dienecarboxylate; cyclohexa-1,4-diene-1-carboxylic acid",
            "MetaCyc: CPD-14382"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 9.68,
        "deltagerr": 1.63,
        "formula": "C7H7O2",
        "id": "cpd24332",
        "inchikey": "XCSQXCKDEVRTHN-UHFFFAOYSA-M",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "1,4-cyclohexadiene-1-carboxylic acid",
        "notes": [
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            "EQU"
        ],
        "pka": "1:8:4.51",
        "pkb": "",
        "smiles": "O=C([O-])C1=CCC=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-oxoxanthene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-oxoxanthene; 9-xanthenone; 9-xanthone; 9H-xanthen-9-one; benzophenone oxide; dibenzo-gamma-pyrone; diphenyline ketone oxide; xanthone",
            "MetaCyc: CPD-14383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.28,
        "deltagerr": 2.88,
        "formula": "C13H8O2",
        "id": "cpd24333",
        "inchikey": "JNELGWHKGNBSMD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "9-oxoxanthene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:-7.84;1:15:-3.75",
        "smiles": "O=c1c2ccccc2oc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans,4-trans-xanthoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans,4-trans-xanthoxin",
            "MetaCyc: CPD-14384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.38,
        "deltagerr": 6.45,
        "formula": "C15H22O3",
        "id": "cpd24334",
        "inchikey": "ZTALKMXOHWQNIA-LVMPZUNDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "2-trans,4-trans-xanthoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:15.14",
        "pkb": "1:16:-3.87;1:17:-2.74;1:18:-4.64",
        "smiles": "CC(/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-trans-ABA aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-trans-ABA aldehyde; (+)-trans-abscisic acid aldehyde; (+)-trans-abscisic aldehyde",
            "MetaCyc: CPD-14385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.35,
        "deltagerr": 2.1,
        "formula": "C15H20O3",
        "id": "cpd24335",
        "inchikey": "RIKWDZWVHUIUAM-SQGBXOFWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "(+)-trans-ABA aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:13.40",
        "pkb": "1:16:-4.08;1:17:-5.87;1:18:-3.50",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-carotene 15,15' epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Carotene-15,15'-epoxide; beta-carotene 15,15' epoxide",
            "AraCyc: CPD-14386",
            "CornCyc: CPD-14386",
            "KEGG: C20331",
            "MetaCyc: CPD-14386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 726.86,
        "deltagerr": 5.27,
        "formula": "C40H56O",
        "id": "cpd24336",
        "inchikey": "AULCUSCIZQQSMU-WDJSDFAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "beta-carotene 15,15' epoxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-4.26",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2OC2/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15,15'-dihydroxy-beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 15,15'-Dihydroxy-beta-carotene; 15,15'-dihydroxy-beta-carotene",
            "AraCyc: CPD-14387",
            "CornCyc: CPD-14387",
            "KEGG: C20332",
            "MetaCyc: CPD-14387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 695.8,
        "deltagerr": 5.16,
        "formula": "C40H58O2",
        "id": "cpd24337",
        "inchikey": "LAMXZCLZRAUDED-WDJSDFAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "15,15'-dihydroxy-beta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.46;1:42:14.89",
        "pkb": "1:41:-3.34;1:42:-3.34",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(O)C(O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl_oleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl_oleate; ethyl oleate",
            "MetaCyc: CPD-14388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 338.38,
        "deltagerr": 1.59,
        "formula": "C20H38O2",
        "id": "cpd24338",
        "inchikey": "LVGKNOAMLMIIKO-QXMHVHEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "Ethyl_oleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-7.03",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cocaethylene",
        "abstract_compound": null,
        "aliases": [
            "Name: Cocaethylene; cocaethylene; ethylbenzoylecgonine",
            "MetaCyc: CPD-14390"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H24NO4",
        "id": "cpd24339",
        "inchikey": "NMPOSNRHZIWLLL-XUWVNRHRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "Cocaethylene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:19:8.77;1:20:-6.90;1:21:-7.66",
        "smiles": "CCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-propanetriol 1,2-dinitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-propanetriol 1,2-dinitrate; 1,2-dinitroglycerol; glycerol-1,2-dinitrate",
            "MetaCyc: CPD-144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6N2O7",
        "id": "cpd24340",
        "inchikey": "GFVHBTOOPNJKLV-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "1,2,3-propanetriol 1,2-dinitrate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.43",
        "pkb": "1:6:-3.05;1:11:-5.79;1:12:-6.40",
        "smiles": "O=[N+]([O-])OC[C@H](CO)O[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-propanetriol 1,3-dinitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-propanetriol 1,3-dinitrate; 1,3-dinitroglycerol; glycerol-1,3-dinitrate",
            "MetaCyc: CPD-145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6N2O7",
        "id": "cpd24341",
        "inchikey": "ASIGVDLTBLZXNC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "1,2,3-propanetriol 1,3-dinitrate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.35",
        "pkb": "1:6:-3.52;1:11:-5.78;1:12:-6.38",
        "smiles": "O=[N+]([O-])OCC(O)CO[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-mononitroglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-mononitroglycerol; 2-nitrooxy-propane-1,3-diol",
            "MetaCyc: CPD-146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO5",
        "id": "cpd24342",
        "inchikey": "QYZBMMOLPVKAPU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "2-mononitroglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.14;1:6:14.84",
        "pkb": "1:5:-3.04;1:6:-3.04;1:9:-6.10",
        "smiles": "O=[N+]([O-])OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-mononitroglycerin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-mononitroglycerin; 1-mononitroglycerol; 1-nitrate-1,2,3-propanetriol; glycerol 1-mononitrate; glycerol-1-nitrate; glyceryl 1-mononitrate",
            "MetaCyc: CPD-147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO5",
        "id": "cpd24343",
        "inchikey": "HXWLJBVVXXBZCM-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "1-mononitroglycerin",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.54;1:6:13.49",
        "pkb": "1:5:-2.97;1:6:-3.44;1:9:-6.08",
        "smiles": "O=[N+]([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Al+++",
        "abstract_compound": null,
        "aliases": [
            "Name: Al+++; Al+3; Al3+; Aluminum; Aluminum ion; aluminium(3+)",
            "CornCyc: CPD-1484",
            "EcoCyc: CPD-1484",
            "MetaCyc: CPD-1484",
            "PlantCyc: CPD-1484",
            "SoyCyc: CPD-1484"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Al",
        "id": "cpd24344",
        "inchikey": "REDXJYDRNCIFBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 27.0,
        "name": "Al+++",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.49",
        "pkb": "",
        "smiles": "[AlH3+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ag++",
        "abstract_compound": null,
        "aliases": [
            "Name: Ag++; Ag+2; Ag2+",
            "EcoCyc: CPD-1486",
            "MetaCyc: CPD-1486"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ag",
        "id": "cpd24345",
        "inchikey": "XYDQMRVDDPZFMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "Ag++",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Ag+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sn++",
        "abstract_compound": null,
        "aliases": [
            "Name: Sn++; Sn+2; Sn2+; tin (II) ion; tin(II) cation; tin, ion (Sn2+)",
            "EcoCyc: CPD-1490",
            "MetaCyc: CPD-1490"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Sn",
        "id": "cpd24346",
        "inchikey": "IUTCEZPPWBHGIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "Sn++",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[SnH6+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Be++",
        "abstract_compound": null,
        "aliases": [
            "Name: Be++; Be+2; Be2+",
            "CornCyc: CPD-1492",
            "EcoCyc: CPD-1492",
            "MetaCyc: CPD-1492",
            "PlantCyc: CPD-1492",
            "SoyCyc: CPD-1492"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Be",
        "id": "cpd24347",
        "inchikey": "PWOSZCQLSAMRQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Be++",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Be+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-154",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-154",
            "MetaCyc: CPD-154"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10NO6R",
        "id": "cpd24348",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-154",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.38;1:9:14.82;1:11:12.84;1:12:14.13",
        "pkb": "1:9:-2.99;1:10:1.74;1:11:-3.65;1:12:-3.56;1:13:-7.64",
        "smiles": "*C(=O)N[C@@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-160",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-160",
            "AraCyc: CPD-160",
            "BiGG: ptd2meeta_SC",
            "BrachyCyc: CPD-160",
            "CornCyc: CPD-160",
            "MetaCyc: CPD-160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16NO8PR2",
        "id": "cpd24349",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-160",
        "notes": [
            "GC"
        ],
        "pka": "1:14:1.86",
        "pkb": "1:10:9.09;1:11:-4.96;1:12:-5.57",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OCC[NH+](C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-benzenediol, 4-bromo-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-benzenediol, 4-bromo-; 2-bromobenzene-1,5-diol; 4-bromoresorcinol",
            "MetaCyc: CPD-1621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.7,
        "deltagerr": 1.45,
        "formula": "C6H5BrO2",
        "id": "cpd24350",
        "inchikey": "MPCCNXGZCOXPMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "1,3-benzenediol, 4-bromo-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.03;1:9:8.15",
        "pkb": "1:8:-5.97;1:9:-6.38",
        "smiles": "Oc1ccc(Br)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-166",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-166",
            "AraCyc: CPD-166",
            "BrachyCyc: CPD-166",
            "ChlamyCyc: CPD-166",
            "CornCyc: CPD-166",
            "MetaCyc: CPD-166"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.59,
        "deltagerr": 7.9,
        "formula": "C86H142O9P",
        "id": "cpd24351",
        "inchikey": "YRJQNWAWJNIMPJ-GANPGUSSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1350.0,
        "name": "CPD-166",
        "notes": [
            "GC"
        ],
        "pka": "1:87:15.03;1:88:13.20;1:89:14.42;1:90:12.21;1:92:1.62",
        "pkb": "1:87:-2.98;1:88:-3.65;1:89:-3.68;1:90:-3.96;1:94:-4.40",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-168",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O10R2",
        "id": "cpd24352",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-168",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.03;1:15:13.20;1:16:14.42;1:17:12.21",
        "pkb": "1:12:-2.98;1:13:-5.17;1:14:-5.66;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:19:-4.02;1:21:-4.70",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-171",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-171",
            "AraCyc: CPD-171",
            "BrachyCyc: CPD-171",
            "ChlamyCyc: CPD-171",
            "CornCyc: CPD-171",
            "MetaCyc: CPD-171"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.59,
        "deltagerr": 7.9,
        "formula": "C86H142O9P",
        "id": "cpd24353",
        "inchikey": "YRJQNWAWJNIMPJ-NWNWEXASSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1350.0,
        "name": "CPD-171",
        "notes": [
            "GC"
        ],
        "pka": "1:87:15.03;1:88:13.20;1:89:14.42;1:90:12.21;1:92:1.62",
        "pkb": "1:87:-2.98;1:88:-3.65;1:89:-3.68;1:90:-3.96;1:94:-4.40",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-177",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-177",
            "AraCyc: CPD-177",
            "BrachyCyc: CPD-177",
            "ChlamyCyc: CPD-177",
            "CornCyc: CPD-177",
            "MetaCyc: CPD-177"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15O16P2R2",
        "id": "cpd24354",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-177",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.89;1:15:13.75;1:16:13.10;1:17:12.46;1:19:1.08;1:20:1.92;1:22:6.19",
        "pkb": "1:12:-5.26;1:14:-3.65;1:15:-3.67;1:16:-3.67;1:17:-3.69",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-alpha-ergosta-7,22-diene-3-beta-5-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-alpha-ergosta-7,22-diene-3-beta-5-diol",
            "MetaCyc: CPD-1833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.25,
        "deltagerr": 9.54,
        "formula": "C28H46O2",
        "id": "cpd24355",
        "inchikey": "KKCUYJKFHVZXJO-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "5-alpha-ergosta-7,22-diene-3-beta-5-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:15.31;1:30:14.15",
        "pkb": "1:29:-2.73;1:30:-3.15",
        "smiles": "CC(C)C(C)/C=C/C(C)C1CCC2C3=CCC4(O)CC(O)CCC4(C)C3CCC21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-185",
        "abstract_compound": null,
        "aliases": [
            "Name: (1Z,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate; (2E,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioate; 2-hydroxy-4-carboxy-hexa-2,4-dienedioate; 2-hydroxy-4-carboxymuconate; 4-carboxy-2-hydroxyhexa-2,4-dienedioate; 4-carboxy-2-hydroxymuconate; OMAenol",
            "MetaCyc: CPD-185"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -220.56,
        "deltagerr": 0.68,
        "formula": "C7H3O7",
        "id": "cpd24356",
        "inchikey": "QWLUKZXOQAQUFQ-QEFWFIIXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "CPD-185",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.36;1:9:5.22;1:11:1.72;1:13:3.00",
        "pkb": "1:8:-6.71",
        "smiles": "O=C([O-])/C=C(/C=C(\\O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-187",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-187",
            "MetaCyc: CPD-187"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -169.62,
        "deltagerr": 0.43,
        "formula": "C6H6O6",
        "id": "cpd24357",
        "inchikey": "YRWAMSXHYBBHFL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "CPD-187",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.61;1:10:3.46;1:12:13.95",
        "pkb": "1:7:-9.73;1:12:-3.94",
        "smiles": "CC(O)(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-undecaprenol",
            "MetaCyc: CPD-188",
            "iAbaylyiv4: CPD-188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1121.13,
        "deltagerr": 6.31,
        "formula": "C55H90O",
        "id": "cpd24358",
        "inchikey": "TXKJNHBRVLCYFX-RDQGWRCRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "all-trans-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:16.33",
        "pkb": "1:56:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylacetothiohydroxamate-O-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-yl-acetothiohydroxamate-O-sulfonate; indol-3-yl-methyl glucosinolate aglycone; indol-3-ylacetothiohydroxamate-O-sulfonate; indol3-ylmethyl glucosinolate aglycone; indolylmethyl glucosinolate aglycone",
            "AraCyc: CPD-1881",
            "DF_Athaliana: CPD-1881",
            "MetaCyc: CPD-1881",
            "PlantCyc: CPD-1881",
            "TS_Athaliana: met472_c; met472_p"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -52.23,
        "deltagerr": 4.6,
        "formula": "C10H8N2O4S2",
        "id": "cpd24359",
        "inchikey": "IDPCCZAHFVRMNJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "indol-3-ylacetothiohydroxamate-O-sulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.11;1:13:-3.40;1:17:5.57",
        "pkb": "1:12:0.45",
        "smiles": "O=S(=O)([O-])O/N=C(/[S-])Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-189",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-189",
            "MetaCyc: CPD-189"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26N4O16PR",
        "id": "cpd24360",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-189",
        "notes": [
            "GC"
        ],
        "pka": "1:27:14.54;1:28:13.91;1:29:13.03;1:30:12.40;1:32:2.62;1:35:1.23",
        "pkb": "1:22:4.13;1:25:1.84;1:27:-3.52;1:28:-3.63;1:29:-3.66;1:30:-3.79",
        "smiles": "*C(=O)N[C@@H]1[C@@H](O)CC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-190",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-190",
            "AraCyc: CPD-190",
            "BrachyCyc: CPD-190",
            "ChlamyCyc: CPD-190",
            "CornCyc: CPD-190",
            "MetaCyc: CPD-190"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.76,
        "deltagerr": 7.94,
        "formula": "C88H145NO12P2",
        "id": "cpd24361",
        "inchikey": "PJOHRMFBCONSHW-VVMSOZENSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1471.0,
        "name": "CPD-190",
        "notes": [
            "GC"
        ],
        "pka": "1:89:12.24;1:90:14.87;1:92:13.00;1:93:14.20;1:95:3.19;1:97:1.74",
        "pkb": "1:90:-2.98;1:91:-1.57;1:92:-3.63;1:93:-3.52;1:99:-4.54",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OCCC(C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-198",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-198",
            "MetaCyc: CPD-198"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30NO5R",
        "id": "cpd24362",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-198",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.45;1:21:4.39;1:24:3.62",
        "pkb": "1:20:-1.33",
        "smiles": "*CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cs+",
        "abstract_compound": null,
        "aliases": [
            "Name: Cs+; cesium ion",
            "AraCyc: CPD-2",
            "EcoCyc: CPD-2",
            "MetaCyc: CPD-2",
            "PlantCyc: CPD-2",
            "SoyCyc: CPD-2"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cs",
        "id": "cpd24363",
        "inchikey": "NCMHKCKGHRPLCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cs+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cs+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-iodopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-iodopropane; propyliodide",
            "MetaCyc: CPD-2061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7I",
        "id": "cpd24364",
        "inchikey": "PVWOIHVRPOBWPI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "1-iodopropane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCI",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tl+",
        "abstract_compound": null,
        "aliases": [
            "Name: Tl+; thallium ion",
            "EcoCyc: CPD-21",
            "MetaCyc: CPD-21",
            "PlantCyc: CPD-21",
            "SoyCyc: CPD-21"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Tl",
        "id": "cpd24365",
        "inchikey": "ZLUSCZLCHQSJRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Tl+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:6.90",
        "pkb": "",
        "smiles": "[TlH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; 1-18:1-2-18:1-phosphatidylcholine; 1-18:1-2-18:1-sn-glycerol-3-phosphocholine; 1-oleoyl-2-oleoyl-phosphatidylcholine; 18:1-18:1-PC; sn-glycerol-3-phosphocholine (1-18:1-2-18:1)",
            "AraCyc: CPD-2181",
            "ChlamyCyc: CPD-2181",
            "CornCyc: CPD-2181",
            "MetaCyc: CPD-2181",
            "PlantCyc: CPD-2181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.33,
        "deltagerr": 3.71,
        "formula": "C44H84NO8P",
        "id": "cpd24366",
        "inchikey": "SNKAWJBJQDLSFF-NVKMUCNASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-18:2-2-18:2-phosphatidylcholine; 1-18:2-2-18:2-sn-glycerol-3-phosphocholine; 1-linoleoyl-2-linoleoyl-phosphatidylcholine; 18:2-18:2-PC; sn-glycerol-3-phosphocholine (1-18:2-2-18:2)",
            "AraCyc: CPD-2182",
            "ChlamyCyc: CPD-2182",
            "CornCyc: CPD-2182",
            "MetaCyc: CPD-2182",
            "PlantCyc: CPD-2182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -188.61,
        "deltagerr": 3.84,
        "formula": "C44H80NO8P",
        "id": "cpd24367",
        "inchikey": "FVXDQWZBHIXIEJ-LNDKUQBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 781.0,
        "name": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:1-2-16:0-phosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:1-2-16:0-phosphatidylglycerol; 1-oleoyl-2-palmitoyl-phosphatidylglycerol; 18:1-16:0-PG; phosphatidylglycerol (1-18:1-2-16:0)",
            "AraCyc: CPD-2183",
            "ChlamyCyc: CPD-2183",
            "CornCyc: CPD-2183",
            "MetaCyc: CPD-2183",
            "PlantCyc: CPD-2183"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -387.3,
        "deltagerr": 3.04,
        "formula": "C40H76O10P",
        "id": "cpd24368",
        "inchikey": "GTCKEWVHTGGUSN-HGWHEPCSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.0,
        "name": "1-18:1-2-16:0-phosphatidylglycerol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:15.57;1:42:13.64;1:45:1.89",
        "pkb": "1:41:-2.97;1:42:-3.39;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 1-18:1-2-trans-16:1-phosphatidylglycerol; 1-oleoyl-2-(3E)-hexadecenoyl-phosphatidylglycerol; 18:1-t16:1-PG",
            "AraCyc: CPD-2184",
            "ChlamyCyc: CPD-2184",
            "CornCyc: CPD-2184",
            "MetaCyc: CPD-2184",
            "PlantCyc: CPD-2184"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -364.94,
        "deltagerr": 3.0,
        "formula": "C40H74O10P",
        "id": "cpd24369",
        "inchikey": "RKUHYANOZYJDLK-VZRSDKANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 746.0,
        "name": "1-(9Z-octadecenoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:15.57;1:42:13.64;1:45:1.89",
        "pkb": "1:41:-2.97;1:42:-3.39;1:43:-6.77;1:44:-7.37",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)C/C=C/CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 1-18:2-2-trans-16:1-phosphatidylglycerol; 1-linoleoyl-2-(3E)-hexadecenoyl-phosphatidylglycerol; 18:2-t16:1-PG",
            "AraCyc: CPD-2185",
            "ChlamyCyc: CPD-2185",
            "CornCyc: CPD-2185",
            "MetaCyc: CPD-2185",
            "PlantCyc: CPD-2185"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -342.58,
        "deltagerr": 3.04,
        "formula": "C40H72O10P",
        "id": "cpd24370",
        "inchikey": "QKKVMRCIRQQMDU-LUGIZMLVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:15.57;1:42:13.64;1:45:1.89",
        "pkb": "1:41:-2.97;1:42:-3.39;1:43:-6.77;1:44:-7.37",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)C/C=C/CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 1-18:3-2-trans-16:1-phosphatidylglycerol; 1-alpha-linolenoyl-2-(3E)-hexadecenoyl-phosphatidylglycerol; 18:3-t16:1-PG",
            "AraCyc: CPD-2186",
            "ChlamyCyc: CPD-2186",
            "CornCyc: CPD-2186",
            "MetaCyc: CPD-2186",
            "PlantCyc: CPD-2186"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -320.22,
        "deltagerr": 3.17,
        "formula": "C40H70O10P",
        "id": "cpd24371",
        "inchikey": "DSOFJFHIQQEFSK-XVNCUXIASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:15.57;1:42:13.64;1:45:1.89",
        "pkb": "1:41:-2.97;1:42:-3.39;1:43:-6.77;1:44:-7.37",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)C/C=C/CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol; 1-18:1-2-16:0-monogalactosyldiacylglycerol; 18:1-16:0-MGDG",
            "AraCyc: CPD-2187",
            "ChlamyCyc: CPD-2187",
            "CornCyc: CPD-2187",
            "MetaCyc: CPD-2187",
            "PlantCyc: CPD-2187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 502.85,
        "deltagerr": 3.02,
        "formula": "C43H80O10",
        "id": "cpd24372",
        "inchikey": "JBZBYHKCRFIXBI-OTVPKONDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.0,
        "name": "1-(9Z-octadecenoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol,",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol,; 1-18:1-2-16:1-monogalactosyldiacylglycerol; 18:1-16:1-MGDG",
            "AraCyc: CPD-2188",
            "ChlamyCyc: CPD-2188",
            "CornCyc: CPD-2188",
            "MetaCyc: CPD-2188",
            "PlantCyc: CPD-2188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 501.86,
        "deltagerr": 3.05,
        "formula": "C43H78O10",
        "id": "cpd24373",
        "inchikey": "RVTDOBUXLKASID-NVMFGSTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 754.0,
        "name": "1-(9Z-octadecenoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol,",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:2-2-16:2-monogalactosyldiacylglycerol; 18:2-16:2-MGDG",
            "AraCyc: CPD-2189",
            "ChlamyCyc: CPD-2189",
            "CornCyc: CPD-2189",
            "MetaCyc: CPD-2189",
            "PlantCyc: CPD-2189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 499.88,
        "deltagerr": 3.2,
        "formula": "C43H74O10",
        "id": "cpd24374",
        "inchikey": "DJVQAKQVQXIHEL-UILGYWMGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 750.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:3-2-16:3-monogalactosyldiacylglycerol; 18:3-16:3-MGDG",
            "AraCyc: CPD-2190",
            "ChlamyCyc: CPD-2190",
            "CornCyc: CPD-2190",
            "MetaCyc: CPD-2190",
            "PlantCyc: CPD-2190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 497.91,
        "deltagerr": 3.45,
        "formula": "C43H70O10",
        "id": "cpd24375",
        "inchikey": "ZRLAOEYZSKXGSL-RZRNQMRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 746.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-formyl-H4SPT",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-formyl-H4SPT; 5-formyl-tetrahydrosarcinapterin",
            "MetaCyc: CPD-22"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -680.0,
        "deltagerr": 3.6,
        "formula": "C36H48N7O20P",
        "id": "cpd24376",
        "inchikey": "ZACHBVVMSPINJQ-XVKAKHOPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 933.0,
        "name": "5-formyl-H4SPT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:12.89;1:42:7.79;1:47:4.18;1:50:3.76;1:53:12.21;1:57:3.20;1:59:1.78",
        "pkb": "1:38:4.65;1:53:-3.95",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C=O)[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-PP-C50",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-PP-C50; GlcNAc-pyrophosphoryldecaprenol; N-acetyl-D-glucosaminyldiphospho-decaprenol; N-acetyl-D-glucosaminyldiphosphodecaprenol; N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol; N-acetyl-glucosaminyl-pyrophosphoryldecaprenol; decaprenyl diphospho N-acetyl-glucosamine; decaprenyl-N-acetyl-D-glucosaminyl-pyrophosphate; glycolipid 1; mono-trans, poly-cis-decaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate",
            "EcoCyc: CPD-2209",
            "MetaCyc: CPD-2209"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -337.5,
        "deltagerr": 5.38,
        "formula": "C58H95NO12P2",
        "id": "cpd24377",
        "inchikey": "QZCSSLRFYDKWIR-IXUDQBJPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1061.0,
        "name": "GlcNAc-PP-C50",
        "notes": [
            "GC"
        ],
        "pka": "1:59:12.24;1:60:14.87;1:62:13.00;1:63:14.20;1:65:3.17;1:67:1.73",
        "pkb": "1:60:-2.98;1:61:-1.57;1:62:-3.63;1:63:-3.52;1:69:-4.54",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6G,6-kestotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6G,6-kestotetraose; kestotetraose",
            "BrachyCyc: CPD-2281",
            "CornCyc: CPD-2281",
            "MaizeCyc: CPD-2281",
            "MetaCyc: CPD-2281",
            "PlantCyc: CPD-2281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -696.39,
        "deltagerr": 5.36,
        "formula": "C24H42O21",
        "id": "cpd24378",
        "inchikey": "KOOZCCYWPAFTCF-DLQNOBSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "6G,6-kestotetraose",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.05;1:32:13.71;1:33:13.34;1:34:14.47;1:35:12.69;1:36:12.31;1:37:11.97;1:38:11.54",
        "pkb": "1:31:-3.69;1:32:-3.69;1:33:-3.69;1:34:-3.68;1:35:-3.95;1:36:-4.04;1:37:-4.04;1:38:-4.04",
        "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe3S3",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe3S3; Fe3S3 center; Fe3S3 cluster; Fe3S3 iron-sulfur center; Fe3S3 iron-sulfur cluster; [3Fe-3S]; [3Fe-3S] iron-sulfur cluster",
            "MetaCyc: CPD-23"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe3S3",
        "id": "cpd24379",
        "inchikey": "IAVISRBOGCXYND-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.721,
        "name": "Fe3S3",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "S1[Fe][SH]2[Fe]S[Fe]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-5-oxohex-2-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-5-oxohex-2-enedioate; (4Z)-2-oxohex-4-enedioate; 4-oxaloisocrotonate; gamma-oxaloisocrotonate",
            "MetaCyc: CPD-246"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.22,
        "deltagerr": 0.5,
        "formula": "C6H4O5",
        "id": "cpd24380",
        "inchikey": "OOEDHTCVMHDXRH-IWQZZHSRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "(2Z)-5-oxohex-2-enedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.48;1:9:3.90;1:11:2.71",
        "pkb": "1:7:-9.75",
        "smiles": "O=C([O-])/C=C\\CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylsuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: methylsuccinate",
            "MetaCyc: CPD-2461",
            "PlantCyc: CPD-2461",
            "SoyCyc: CPD-2461"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -101.7,
        "deltagerr": 0.34,
        "formula": "C5H6O4",
        "id": "cpd24381",
        "inchikey": "WXUAQHNMJWJLTG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "methylsuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:5.58;1:8:3.99",
        "pkb": "",
        "smiles": "CC(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzylmalonate",
        "abstract_compound": null,
        "aliases": [
            "Name: benzylmalonate",
            "MetaCyc: CPD-2462"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -69.0,
        "deltagerr": 0.65,
        "formula": "C9H6O4",
        "id": "cpd24382",
        "inchikey": "WWYDYZMNFQIYPT-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "benzylmalonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.49;1:13:6.42",
        "pkb": "",
        "smiles": "O=C([O-])C(C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-4-amino-3-isoxazolidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-4-amino-3-isoxazolidinone; L-4-amino-3-isoxazolidone; L-cycloserine",
            "AraCyc: CPD-2483",
            "CornCyc: CPD-2483",
            "EcoCyc: CPD-2483",
            "MetaCyc: CPD-2483",
            "PlantCyc: CPD-2483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.75,
        "deltagerr": 1.15,
        "formula": "C3H6N2O2",
        "id": "cpd24383",
        "inchikey": "DYDCUQKUCUHJBH-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "L-4-amino-3-isoxazolidinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:20.00;1:5:4.21",
        "pkb": "1:4:8.36;1:7:-5.95",
        "smiles": "[NH3+][C@H]1CO[N-]C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-270",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-270",
            "MetaCyc: CPD-270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12NO6R",
        "id": "cpd24384",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-270",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.85;1:9:14.90;1:11:12.97;1:12:14.25;1:13:11.71",
        "pkb": "1:9:-2.98;1:10:1.77;1:11:-3.63;1:12:-3.52;1:13:-4.23;1:14:-4.55",
        "smiles": "*C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cotinine",
        "abstract_compound": null,
        "aliases": [
            "Name: cotinine",
            "AraCyc: CPD-2742",
            "BrachyCyc: CPD-2742",
            "ChlamyCyc: CPD-2742",
            "CornCyc: CPD-2742",
            "MetaCyc: CPD-2742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.85,
        "deltagerr": 1.74,
        "formula": "C10H12N2O",
        "id": "cpd24385",
        "inchikey": "UIKROCXWUNQSPJ-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "cotinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.79;1:13:-1.83",
        "smiles": "CN1C(=O)CC[C@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nicotine N'-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: nicotine N'-oxide; nicotine-1'-N-oxide",
            "AraCyc: CPD-2743",
            "BrachyCyc: CPD-2743",
            "ChlamyCyc: CPD-2743",
            "CornCyc: CPD-2743",
            "MetaCyc: CPD-2743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N2O",
        "id": "cpd24386",
        "inchikey": "RWFBQHICRCUQJJ-NUHJPDEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "nicotine N'-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:4.74;1:13:2.01",
        "smiles": "C[N+]1([O-])CCC[C@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nicotine-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: nicotine-glucuronide",
            "ChlamyCyc: CPD-2744",
            "MetaCyc: CPD-2744",
            "RiceCyc: CPD-2744",
            "SorghumCyc: CPD-2744"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 55.69,
        "deltagerr": 2.68,
        "formula": "C16H23N2O6",
        "id": "cpd24387",
        "inchikey": "SAWAIULJDYFLPD-SOAFEQHCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "nicotine-glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.34;1:14:19.74;1:19:14.66;1:20:13.15;1:21:11.71;1:22:2.52",
        "pkb": "1:17:7.13;1:19:-3.74;1:20:-3.74;1:21:-4.22",
        "smiles": "C[NH+]1CCC[C@H]1c1ccc[n+]([C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cotinine-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: cotinine-glucuronide",
            "ChlamyCyc: CPD-2747",
            "MetaCyc: CPD-2747",
            "RiceCyc: CPD-2747",
            "SorghumCyc: CPD-2747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.66,
        "deltagerr": 2.36,
        "formula": "C16H20N2O7",
        "id": "cpd24388",
        "inchikey": "XWZCZWKUGIQPJD-CVRQRIFOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "cotinine-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.33;1:14:19.74;1:20:14.66;1:21:13.15;1:22:11.71;1:23:2.85",
        "pkb": "1:19:-1.74;1:20:-3.74;1:21:-3.74;1:22:-4.22",
        "smiles": "CN1C(=O)CC[C@H]1c1ccc[n+]([C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethylcotinine",
        "abstract_compound": null,
        "aliases": [
            "Name: demethylcotinine; norcotinine",
            "BrachyCyc: CPD-2749",
            "ChlamyCyc: CPD-2749",
            "MaizeCyc: CPD-2749",
            "MetaCyc: CPD-2749",
            "PoplarCyc: CPD-2749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.74,
        "deltagerr": 1.65,
        "formula": "C9H10N2O",
        "id": "cpd24389",
        "inchikey": "FXFANIORDKRCCA-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "demethylcotinine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.61",
        "pkb": "1:10:4.79;1:12:-2.02",
        "smiles": "O=C1CC[C@@H](c2cccnc2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-3'-hydroxycotinine",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3'-hydroxycotinine",
            "AraCyc: CPD-2750",
            "BrachyCyc: CPD-2750",
            "ChlamyCyc: CPD-2750",
            "CornCyc: CPD-2750",
            "MetaCyc: CPD-2750"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.36,
        "deltagerr": 1.76,
        "formula": "C10H12N2O2",
        "id": "cpd24390",
        "inchikey": "XOKCJXZZNAUIQN-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "trans-3'-hydroxycotinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.11",
        "pkb": "1:11:4.79;1:13:-3.63;1:14:-6.74",
        "smiles": "CN1C(=O)[C@H](O)C[C@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-hydroxycotinine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-hydroxycotinine; allohydroxycotinine",
            "AraCyc: CPD-2751",
            "BrachyCyc: CPD-2751",
            "ChlamyCyc: CPD-2751",
            "CornCyc: CPD-2751",
            "MetaCyc: CPD-2751"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.52,
        "deltagerr": 1.75,
        "formula": "C10H12N2O2",
        "id": "cpd24391",
        "inchikey": "BBNHNZGTKSWIHD-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "5'-hydroxycotinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.21",
        "pkb": "1:11:4.56;1:13:-2.47;1:14:-4.02",
        "smiles": "CN1C(=O)CC[C@@]1(O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-3-hydroxycotinine-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-hydroxycotinine-glucuronide",
            "ChlamyCyc: CPD-2752",
            "MetaCyc: CPD-2752",
            "RiceCyc: CPD-2752",
            "SorghumCyc: CPD-2752"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -208.53,
        "deltagerr": 2.46,
        "formula": "C16H19N2O8",
        "id": "cpd24392",
        "inchikey": "WALNNKZUGHYSCT-MBWYJTGFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.0,
        "name": "trans-3-hydroxycotinine-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.04;1:13:19.89;1:19:14.76;1:20:13.28;1:21:12.23;1:23:3.23",
        "pkb": "1:17:4.80;1:19:-3.69;1:20:-3.73;1:21:-3.95;1:25:-4.42",
        "smiles": "CN1C(=O)[C@H](O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylmaleimide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylmaleimide",
            "MetaCyc: CPD-28"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.23,
        "deltagerr": 1.9,
        "formula": "C5H5NO2",
        "id": "cpd24393",
        "inchikey": "SEEYREPSKCQBBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 111.0,
        "name": "N-methylmaleimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.54",
        "smiles": "CN1C(=O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-ketopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-amino-4-ketopentanoate; (2R)-2-amino-4-oxopentanoate; 2-amino-4-ketopentanoate; 2-amino-4-oxopentanoate",
            "MetaCyc: CPD-299",
            "RiceCyc: CPD-299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.78,
        "deltagerr": 0.75,
        "formula": "C5H9NO3",
        "id": "cpd24394",
        "inchikey": "QUCHWTCTBHQQDU-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "2-amino-4-ketopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.97;1:9:2.11",
        "pkb": "1:6:8.98;1:7:-7.80",
        "smiles": "CC(=O)C[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylnicotinium ion",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-N-methylnicotinium ion; (R)-nicotine isomethonium ion; N-methylnicotinium ion; nicotine isomethonium ion",
            "AraCyc: CPD-3183",
            "CornCyc: CPD-3183",
            "MaizeCyc: CPD-3183",
            "MetaCyc: CPD-3183",
            "RiceCyc: CPD-3183"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 86.27,
        "deltagerr": 1.76,
        "formula": "C11H18N2",
        "id": "cpd24395",
        "inchikey": "HIOROZIUERMMRQ-LLVKDONJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "N-methylnicotinium ion",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:7.75",
        "smiles": "C[n+]1cccc([C@H]2CCC[NH+]2C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylcotininium ion",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylcotininium ion; cotinine methonium ion",
            "MetaCyc: CPD-3184",
            "RiceCyc: CPD-3184",
            "SorghumCyc: CPD-3184"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 173.01,
        "deltagerr": 2.26,
        "formula": "C11H15N2O",
        "id": "cpd24396",
        "inchikey": "VHRXFWHPQMABEK-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "N-methylcotininium ion",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-1.74",
        "smiles": "CN1C(=O)CC[C@H]1c1ccc[n+](C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5s)-1-methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (5s)-1-methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone; 2-pyrrolidinone, 1-methyl-5-(1-oxido-3-pyridinyl)-, (5S)-; 2-pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, N-oxide, (S)-; cotinine N-oxide",
            "MetaCyc: CPD-3185",
            "RiceCyc: CPD-3185",
            "SorghumCyc: CPD-3185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N2O2",
        "id": "cpd24397",
        "inchikey": "CIPULDKLIIVIER-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "(5s)-1-methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-1.81;1:14:0.80",
        "smiles": "CN1C(=O)CC[C@H]1c1ccc[n+]([O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-1-(methylene-11C)-2-(3-pyridinyl)pyrrolidinium",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1-(methylene-11C)-2-(3-pyridinyl)pyrrolidinium; 11C-nicotine imine; nicotine imine; nicotine iminium; nicotine-delta1'5'-iminium ion; pyrrolidium, 1-(methylene-11C)-2-(3-pyridinyl)-, (S)-",
            "AraCyc: CPD-3186",
            "BrachyCyc: CPD-3186",
            "ChlamyCyc: CPD-3186",
            "CornCyc: CPD-3186",
            "MetaCyc: CPD-3186"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 192.49,
        "deltagerr": 1.78,
        "formula": "C10H13N2",
        "id": "cpd24398",
        "inchikey": "GTQXYYYOJZZJHL-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "(S)-1-(methylene-11C)-2-(3-pyridinyl)pyrrolidinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.46",
        "smiles": "C[N+]1=CCC[C@H]1c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxynicotine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxynicotine",
            "AraCyc: CPD-3187",
            "BrachyCyc: CPD-3187",
            "ChlamyCyc: CPD-3187",
            "CornCyc: CPD-3187",
            "MetaCyc: CPD-3187"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 147.84,
        "deltagerr": 2.14,
        "formula": "C10H15N2O",
        "id": "cpd24399",
        "inchikey": "BOQRPPFUUSHFGW-SNVBAGLBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "2'-hydroxynicotine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.32",
        "pkb": "1:11:3.18;1:12:7.11;1:13:-3.97",
        "smiles": "C[NH+]1CCC[C@@]1(O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N'-hydroxymethyl-norcotinine",
        "abstract_compound": null,
        "aliases": [
            "Name: N'-hydroxymethyl-norcotinine",
            "AraCyc: CPD-3188",
            "BrachyCyc: CPD-3188",
            "ChlamyCyc: CPD-3188",
            "CornCyc: CPD-3188",
            "MetaCyc: CPD-3188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.44,
        "deltagerr": 1.74,
        "formula": "C10H12N2O2",
        "id": "cpd24400",
        "inchikey": "GQUFOBHEPVFQMD-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "N'-hydroxymethyl-norcotinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.00",
        "pkb": "1:11:4.79;1:13:-3.23;1:14:-2.43",
        "smiles": "O=C1CC[C@@H](c2cccnc2)N1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3-pyridyl)-4-oxobutyramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-pyridyl)-4-oxobutyramide; 4-oxo-4-(3-pyridyl)-butanamide",
            "MetaCyc: CPD-3190",
            "RiceCyc: CPD-3190",
            "SorghumCyc: CPD-3190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.22,
        "deltagerr": 0.9,
        "formula": "C9H10N2O2",
        "id": "cpd24401",
        "inchikey": "DJEKVKGYYASXCW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "4-(3-pyridyl)-4-oxobutyramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:17.17;1:10:15.25",
        "pkb": "1:11:3.81;1:12:-9.92;1:13:-0.93",
        "smiles": "NC(=O)CCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3-pyridyl)-4-oxo-N-methylbutyramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-pyridyl)-4-oxo-N-methylbutyramide; 4-oxo-4-(3-pyridyl)-N-methylbutanamide; gamma-(3-pyridyl)-gamma-oxo-N-methylbutyramide",
            "MetaCyc: CPD-3191",
            "RiceCyc: CPD-3191",
            "SorghumCyc: CPD-3191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.78,
        "deltagerr": 0.9,
        "formula": "C10H12N2O2",
        "id": "cpd24402",
        "inchikey": "WOOSCPWOYYLIHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "4-(3-pyridyl)-4-oxo-N-methylbutyramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.04;1:11:15.04",
        "pkb": "1:12:3.81;1:13:-9.83;1:14:-0.92",
        "smiles": "CNC(=O)CCC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(3-pyridyl)-3-butenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(3-pyridyl)-3-butenoate; 4-(3-pyridyl)-3-butenoic acid",
            "MetaCyc: CPD-3194",
            "RiceCyc: CPD-3194",
            "SorghumCyc: CPD-3194"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 57.97,
        "deltagerr": 0.84,
        "formula": "C9H8NO2",
        "id": "cpd24403",
        "inchikey": "MHVJWSPYMHAALE-HNQUOIGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "4-(3-pyridyl)-3-butenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.92",
        "pkb": "1:10:4.96",
        "smiles": "O=C([O-])C/C=C/c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(3-pyridyl)-tetrahydro-furan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(3-pyridyl)-tetrahydro-furan-2-one",
            "MetaCyc: CPD-3195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.15,
        "deltagerr": 1.04,
        "formula": "C9H9NO2",
        "id": "cpd24404",
        "inchikey": "TUQJJRAPYHGKLP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "5-(3-pyridyl)-tetrahydro-furan-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:4.70;1:11:-7.15",
        "smiles": "O=C1CCC(c2cccnc2)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-methyl-1-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-1-propanol; 1-methylpropyl alcohol; 2-butanol; 2-butyl alcohol; 2-hydroxybutane; CPD-326; butan-2-ol; butylene hydrate; methyl ethyl carbinol; sec-butyl alcohol",
            "MetaCyc: CPD-326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 0.34,
        "formula": "C4H10O",
        "id": "cpd24405",
        "inchikey": "BTANRVKWQNVYAZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "1-methyl-1-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.69",
        "pkb": "1:5:-1.62",
        "smiles": "CCC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-xylo-hex-3-ulono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-xylo-hex-3-ulono-1,4-lactone; L-xylo-hex-3-ulonolactone; L-xylo-hexulonolactone",
            "MetaCyc: CPD-329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -209.22,
        "deltagerr": 1.03,
        "formula": "C6H8O6",
        "id": "cpd24406",
        "inchikey": "PJBQWWHYTVYMLO-LZUUPNLKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "L-xylo-hex-3-ulono-1,4-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:8.14;1:7:15.56;1:8:13.48;1:10:10.48",
        "pkb": "1:7:-2.98;1:8:-3.57;1:9:-9.12;1:10:-4.61;1:11:-7.50",
        "smiles": "O=C1O[C@H]([C@@H](O)CO)C(=O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Fuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Fuconate; L-fuconate",
            "MetaCyc: CPD-33"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.84,
        "deltagerr": 0.31,
        "formula": "C6H11O6",
        "id": "cpd24407",
        "inchikey": "NBFWIISVIFCMDK-RSJOWCBRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Fuconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.63;1:8:12.70;1:9:14.76;1:10:13.60;1:11:3.53",
        "pkb": "1:7:-3.05;1:8:-3.61;1:9:-3.72;1:10:-4.25",
        "smiles": "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyruvic oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: pyruvic oxime",
            "AraCyc: CPD-3344",
            "EcoCyc: CPD-3344",
            "MetaCyc: CPD-3344",
            "PlantCyc: CPD-3344"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.47,
        "deltagerr": 3.24,
        "formula": "C3H4NO3",
        "id": "cpd24408",
        "inchikey": "MVGBKLTYYAYYGY-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "pyruvic oxime",
        "notes": [
            "GC"
        ],
        "pka": "1:6:3.42;1:7:13.03",
        "pkb": "1:4:-2.56",
        "smiles": "C/C(=N\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "genistin",
        "abstract_compound": null,
        "aliases": [
            "Name: genistein 7-O-glucoside; genistin",
            "AraCyc: CPD-3421",
            "CornCyc: CPD-3421",
            "MetaCyc: CPD-3421",
            "PlantCyc: CPD-3421",
            "SoyCyc: CPD-3421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.52,
        "deltagerr": 3.11,
        "formula": "C21H20O10",
        "id": "cpd24409",
        "inchikey": "ZCOLJUOHXJRHDI-CMWLGVBASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "genistin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:23:8.97;1:24:7.27;1:26:13.20;1:27:14.42;1:28:12.20",
        "pkb": "1:22:-2.98;1:23:-6.00;1:24:-6.43;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:30:-5.39;1:31:-4.31",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R,S-hydrobupropion",
        "abstract_compound": null,
        "aliases": [
            "Name: R,S-hydrobupropion; erythrohydrobupropion",
            "MetaCyc: CPD-3482",
            "RiceCyc: CPD-3482",
            "SorghumCyc: CPD-3482"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 204.08,
        "deltagerr": 1.62,
        "formula": "C13H21ClNO",
        "id": "cpd24411",
        "inchikey": "NDPTTXIBLSWNSF-CABZTGNLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "R,S-hydrobupropion",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.81",
        "pkb": "1:15:9.71;1:16:-3.32",
        "smiles": "C[C@H]([NH2+]C(C)(C)C)[C@H](O)c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxybupropion",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxybupropion",
            "AraCyc: CPD-3483",
            "BrachyCyc: CPD-3483",
            "ChlamyCyc: CPD-3483",
            "CornCyc: CPD-3483",
            "MetaCyc: CPD-3483"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 155.74,
        "deltagerr": 1.58,
        "formula": "C13H19ClNO2",
        "id": "cpd24412",
        "inchikey": "AKOAEVOSDHIVFX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "hydroxybupropion",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.61;1:16:14.79",
        "pkb": "1:15:7.65;1:16:-2.89;1:17:-8.04",
        "smiles": "CC([NH2+]C(C)(C)CO)C(=O)c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R,R-threo-hydrobupropion",
        "abstract_compound": null,
        "aliases": [
            "Name: R,R-threo-hydrobupropion; threohydrobupropion",
            "MetaCyc: CPD-3484",
            "RiceCyc: CPD-3484",
            "SorghumCyc: CPD-3484"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 204.08,
        "deltagerr": 1.62,
        "formula": "C13H21ClNO",
        "id": "cpd24413",
        "inchikey": "NDPTTXIBLSWNSF-SKDRFNHKSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "R,R-threo-hydrobupropion",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.81",
        "pkb": "1:15:9.71;1:16:-3.32",
        "smiles": "C[C@@H]([NH2+]C(C)(C)C)[C@H](O)c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chlorobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chlorobenzoate; 3-chlorobenzoic acid; m-chlorobenzoate; m-chlorobenzoic acid; meta-chlorobenzoate",
            "AraCyc: CPD-3486",
            "CornCyc: CPD-3486",
            "MaizeCyc: CPD-3486",
            "MetaCyc: CPD-3486",
            "RiceCyc: CPD-3486"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.03,
        "deltagerr": 0.71,
        "formula": "C7H4ClO2",
        "id": "cpd24414",
        "inchikey": "LULAYUGMBFYYEX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "3-chlorobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.90",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m-chlorohippurate",
        "abstract_compound": null,
        "aliases": [
            "Name: m-chlorohippurate; m-chlorohippuric acid",
            "MetaCyc: CPD-3487",
            "RiceCyc: CPD-3487",
            "SorghumCyc: CPD-3487"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.92,
        "deltagerr": 0.58,
        "formula": "C9H7ClNO3",
        "id": "cpd24415",
        "inchikey": "ICYUIIJXZHPESK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "m-chlorohippurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.65;1:13:3.19",
        "pkb": "1:14:-1.39",
        "smiles": "O=C([O-])CNC(=O)c1cccc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Methyl-D-galactopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Methyl-D-galactopyranoside; 1-O-methyl-alpha-D-galactopyranose; a-methyl-D-galactoside; alpha-methyl-D-galactopyranoside; alpha-methyl-D-galactoside; alpha-methylgalactoside; methyl-alpha-D-galactopyranoside; methyl-alpha-D-galactoside",
            "EcoCyc: CPD-3565",
            "MetaCyc: CPD-3565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.07,
        "deltagerr": 0.41,
        "formula": "C7H14O6",
        "id": "cpd24416",
        "inchikey": "HOVAGTYPODGVJG-PZRMXXKTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "1-Methyl-D-galactopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.03;1:9:13.20;1:10:14.42;1:11:12.21",
        "pkb": "1:8:-2.98;1:9:-3.65;1:10:-3.68;1:11:-3.95;1:12:-4.05;1:13:-4.92",
        "smiles": "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tween 40",
        "abstract_compound": null,
        "aliases": [
            "Name: Tween 40",
            "EcoCyc: CPD-3567",
            "MetaCyc: CPD-3567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 423.29,
        "deltagerr": 2.06,
        "formula": "C26H50O3",
        "id": "cpd24417",
        "inchikey": "ZCUWWXOQGVECNU-BHBCTHOTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "Tween 40",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:27:-7.03;1:29:-4.15",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCCC(C)C1OCC(C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gly-glu",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Glu; gly-glu; glycyl-L-glutamate; glycyl-L-glutamic acid",
            "EcoCyc: CPD-3569",
            "MetaCyc: CPD-3569"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.02,
        "deltagerr": 0.67,
        "formula": "C7H11N2O5",
        "id": "cpd24418",
        "inchikey": "IEFJWDNGDZAYNZ-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "gly-glu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.50;1:11:4.02;1:14:3.17",
        "pkb": "1:8:8.14;1:10:-4.44",
        "smiles": "[NH3+]CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butanedioic acid, monomethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: butanedioic acid monomethyl ester; butanedioic acid, monomethyl ester; methyl hydrogen succinate; mono-methyl hydrogen succinate; monomethylsuccinate",
            "EcoCyc: CPD-3572",
            "MetaCyc: CPD-3572"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.26,
        "deltagerr": 0.48,
        "formula": "C5H7O4",
        "id": "cpd24419",
        "inchikey": "JDRMYOQETPMYQX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "butanedioic acid, monomethyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.05",
        "pkb": "1:8:-7.03",
        "smiles": "COC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl pyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl pyruvate; propanoic acid, 2-oxo-, methyl ester; pyruvic acid methylester",
            "EcoCyc: CPD-3573",
            "MetaCyc: CPD-3573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.33,
        "deltagerr": 0.51,
        "formula": "C4H6O3",
        "id": "cpd24420",
        "inchikey": "CWKLZLBVOJRSOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "methyl pyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.91",
        "pkb": "1:6:-7.73",
        "smiles": "COC(=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glucose; L-glucopyranose; L-glucose",
            "AraCyc: CPD-3607",
            "BrachyCyc: CPD-3607",
            "EcoCyc: CPD-3607",
            "MetaCyc: CPD-3607",
            "PlantCyc: CPD-3607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd24421",
        "inchikey": "WQZGKKKJIJFFOK-ZZWDRFIYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "L-Glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-methyl-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-methyl-alpha-D-glucopyranose",
            "MetaCyc: CPD-3610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.07,
        "deltagerr": 0.41,
        "formula": "C7H14O6",
        "id": "cpd24422",
        "inchikey": "SCBBSJMAPKXHAH-OVHBTUCOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "3-O-methyl-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.73;1:9:12.86;1:10:13.55;1:11:11.31",
        "pkb": "1:8:-2.98;1:9:-3.65;1:10:-3.95;1:11:-4.39;1:12:-3.96;1:13:-4.60",
        "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-methyl-beta-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-methyl-beta-D-glucuronate; 1-O-methyl-beta-D-glucuronic acid; b-methyl-D-glucuronic acid; beta-methyl-D-glucuronate; methyl-beta-D-glucopyranosiduronic acid; methyl-beta-D-glucuronide; methylglucopyranosiduronic acid",
            "EcoCyc: CPD-3611",
            "MetaCyc: CPD-3611"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -140.91,
        "deltagerr": 0.4,
        "formula": "C7H11O7",
        "id": "cpd24423",
        "inchikey": "BOFXVYGDIRCHEQ-GHQVIJFQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "1-O-methyl-beta-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.81;1:8:14.76;1:9:13.28;1:10:12.23;1:12:3.34",
        "pkb": "1:8:-3.69;1:9:-3.73;1:10:-3.95;1:13:-4.07;1:14:-4.95",
        "smiles": "CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-methyl-alpha-D-mannopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-methyl-alpha-D-mannopyranoside; a-methyl-D-mannoside; alpha-D-methyl mannoside; alpha-methyl mannopyranoside; alpha-methyl-D-(-)-mannoside; methyl alpha-D-mannopyranoside; methyl alpha-D-mannoside",
            "EcoCyc: CPD-3612",
            "MetaCyc: CPD-3612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.07,
        "deltagerr": 0.41,
        "formula": "C7H14O6",
        "id": "cpd24424",
        "inchikey": "HOVAGTYPODGVJG-VEIUFWFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "1-O-methyl-alpha-D-mannopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.03;1:9:13.20;1:10:14.42;1:11:12.21",
        "pkb": "1:8:-2.98;1:9:-3.65;1:10:-3.68;1:11:-3.95;1:12:-4.05;1:13:-4.92",
        "smiles": "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-methyl-beta-D-xylopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-methyl-beta-D-xylopyranose; b-methyl-D-xyloside; beta-methyl-D-xyloside; methyl beta-D-xylopyranoside; methyl beta-D-xyloside",
            "EcoCyc: CPD-3613",
            "MetaCyc: CPD-3613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.88,
        "deltagerr": 0.5,
        "formula": "C6H12O5",
        "id": "cpd24425",
        "inchikey": "ZBDGHWFPLXXWRD-JGWLITMVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "1-O-methyl-beta-D-xylopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.40;1:8:14.82;1:9:12.25",
        "pkb": "1:7:-3.53;1:8:-3.67;1:9:-3.95;1:10:-4.03;1:11:-4.90",
        "smiles": "CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7-anhydro-beta-D-altro-2-heptulopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7-anhydro-beta-D-altro-2-heptulopyranose; 2,7-anhydro-beta-D-altro-hept-2-ulopyranose; sedoheptulosan; sedoheptulose anhydride",
            "EcoCyc: CPD-3614",
            "MetaCyc: CPD-3614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12O6",
        "id": "cpd24426",
        "inchikey": "GKUQBELMWYQKKJ-BNWJMWRWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2,7-anhydro-beta-D-altro-2-heptulopyranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.71;1:9:13.04;1:10:14.76;1:11:12.05",
        "pkb": "1:8:-3.45;1:9:-3.65;1:10:-3.68;1:11:-4.04;1:12:-4.10;1:13:-5.01",
        "smiles": "OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acetamido-2-deoxy-D-glucitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2-deoxy-D-glucitol; 2-Acetamido-2-deoxyglucitol; D-Glucitol, 2-(acetylamino)-2-deoxy-; N-acetyl -D- glucosaminitol",
            "EcoCyc: CPD-3615",
            "MetaCyc: CPD-3615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.58,
        "deltagerr": 0.48,
        "formula": "C8H17NO6",
        "id": "cpd24427",
        "inchikey": "DWAICOVNOFPYLS-LXGUWJNJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "2-Acetamido-2-deoxy-D-glucitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.35;1:10:15.27;1:11:15.93;1:13:12.67;1:14:13.90;1:15:14.75",
        "pkb": "1:10:-2.79;1:11:-2.97;1:12:-1.50;1:13:-3.52;1:14:-3.48;1:15:-3.62",
        "smiles": "CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-lactate methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: D-lactate methyl ester; D-lactic acid methyl ester; methyl (R)-lactate; methyl D-lactate",
            "EcoCyc: CPD-3621",
            "MetaCyc: CPD-3621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.52,
        "deltagerr": 0.48,
        "formula": "C4H8O3",
        "id": "cpd24428",
        "inchikey": "LPEKGGXMPWTOCB-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "D-lactate methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.00",
        "pkb": "1:5:-3.67;1:6:-7.38",
        "smiles": "COC(=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminobutane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminobutane; 2-aminobutane base; 2-butanamine; 2-butylamine; butafume; deccotane; frucote; methylpropylamine; sec-butylamine",
            "EcoCyc: CPD-3627",
            "MetaCyc: CPD-3627"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -6.85,
        "deltagerr": 0.34,
        "formula": "C4H12N",
        "id": "cpd24429",
        "inchikey": "BHRZNVHARXXAHW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "2-aminobutane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:10.44",
        "smiles": "CCC(C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dehydro-L-threonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2,4-dihydroxy-3-oxobutanoate; 3-dehydro-D-erythronate; 3-dehydro-L-threonate",
            "ChlamyCyc: CPD-363",
            "MetaCyc: CPD-363"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.78,
        "deltagerr": 0.31,
        "formula": "C4H5O5",
        "id": "cpd24430",
        "inchikey": "SCSGVVIUUUPOOJ-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "3-dehydro-L-threonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.92;1:7:12.43;1:9:3.10",
        "pkb": "1:5:-3.33;1:6:-8.68;1:7:-4.59",
        "smiles": "O=C([O-])[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(1,3-dioxoisoindol-2-yl)glutaric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(1,3-dioxoisoindol-2-yl)glutaric acid; 2-Phthalimidoglutaric acid; 2-phthalimidoglutarate; L-2-Phthalimidoglutaric acid; N-Phthaloyl-L-glutamic acid; N-Phthalyl-L-glutamic acid; N-phthaloyl-L-glutamate; Phthaloyl-L-glutamic acid",
            "EcoCyc: CPD-3662",
            "MetaCyc: CPD-3662"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -102.26,
        "deltagerr": 2.04,
        "formula": "C13H9NO6",
        "id": "cpd24431",
        "inchikey": "FEFFSKLJNYRHQN-VIFPVBQESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "2-(1,3-dioxoisoindol-2-yl)glutaric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:3.73;1:20:2.91",
        "pkb": "1:17:-6.56",
        "smiles": "O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-aminopentane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-aminopentane; 1-pentanamine; 1-pentylamine; monoamylamine; n-amylamine; n-pentylamine; norleucamine",
            "EcoCyc: CPD-3681",
            "MetaCyc: CPD-3681"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.58,
        "deltagerr": 0.49,
        "formula": "C5H14N",
        "id": "cpd24432",
        "inchikey": "DPBLXKKOBLCELK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "1-aminopentane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:10.21",
        "smiles": "CCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-diaminoethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-diaminoethane; 1,2-ethanediamine; dimethylenediamine; ethanediamine; ethylenediamine",
            "EcoCyc: CPD-3682",
            "MetaCyc: CPD-3682",
            "PlantCyc: CPD-3682",
            "SoyCyc: CPD-3682"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 81.74,
        "deltagerr": 0.71,
        "formula": "C2H10N2",
        "id": "cpd24433",
        "inchikey": "PIICEJLVQHRZGT-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.0,
        "name": "1,2-diaminoethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:9.69;1:4:6.98",
        "smiles": "[NH3+]CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5,6(1H,3H)-pyrimidinetetrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5,6(1H,3H)-pyrimidinetetrone; 2,4,5,6-tetraoxohexahydropyrimidine; 5,6-dioxouracil; alloxan",
            "EcoCyc: CPD-3684",
            "MetaCyc: CPD-3684"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -117.42,
        "deltagerr": 1.66,
        "formula": "C4HN2O4",
        "id": "cpd24434",
        "inchikey": "HIMXGTXNXJYFGB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "2,4,5,6(1H,3H)-pyrimidinetetrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:9.39;1:6:6.07",
        "pkb": "",
        "smiles": "O=C1[N-]C(=O)C(=O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,5-trioxoimidazolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,5-trioxoimidazolidine; Parabanic Acid; parabanate; parabanic acid",
            "EcoCyc: CPD-3685",
            "MetaCyc: CPD-3685"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.78,
        "deltagerr": 1.43,
        "formula": "C3HN2O3",
        "id": "cpd24435",
        "inchikey": "ZFLIKDUSUDBGCD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "2,4,5-trioxoimidazolidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:10.34;1:5:6.09",
        "pkb": "",
        "smiles": "O=C1[N-]C(=O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminocaprylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminocaprylate; 2-aminocaprylic acid; 2-aminooctanoic acid; D,L-alpha-amino-caprylate; DL-a-amino-caprylic acid; alpha-aminocaprylic acid",
            "EcoCyc: CPD-3687",
            "MetaCyc: CPD-3687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 86.72,
        "deltagerr": 0.52,
        "formula": "C8H17NO2",
        "id": "cpd24436",
        "inchikey": "AKVBCGQVQXPRLD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "2-aminocaprylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.89",
        "pkb": "1:9:9.53",
        "smiles": "CCCCCCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TEP",
        "abstract_compound": null,
        "aliases": [
            "Name: TEP; ethyl phosphate; phosphoric acid, triethyl ester; triethoxyphosphine oxide; triethyl phosphate",
            "EcoCyc: CPD-3703",
            "MetaCyc: CPD-3703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H15O4P",
        "id": "cpd24437",
        "inchikey": "DQWPFSLDHJDLRL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "TEP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-9.06",
        "smiles": "CCOP(=O)(OCC)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminoethanethiol dihydrogen phosphate (ester)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminoethanethiol dihydrogen phosphate (ester); cysteamine S-phosphate; ethanethiol, 2-amino-, S-ester with phosphorothioic acid; ethanethiol, 2-amino-, dihydrogen phosphate (ester); phosphocysteamine; phosphorothioic acid, s-(2-aminoethyl) ester; s-(2-aminoethyl) phosphorothioate",
            "EcoCyc: CPD-3721",
            "MetaCyc: CPD-3721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -199.24,
        "deltagerr": 0.9,
        "formula": "C2H7NO3PS",
        "id": "cpd24438",
        "inchikey": "RZPNFYXFSHGGBE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "2-aminoethanethiol dihydrogen phosphate (ester)",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.05;1:6:6.84",
        "pkb": "1:3:10.47",
        "smiles": "[NH3+]CCSP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uridine 3'5'-cyclic monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclic 3'5'-uridine monophosphate; uridine 3'5'-cyclic monophosphate",
            "EcoCyc: CPD-3727",
            "MetaCyc: CPD-3727"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -224.73,
        "deltagerr": 1.23,
        "formula": "C9H10N2O8P",
        "id": "cpd24439",
        "inchikey": "NXIHNBWNDCFCGL-XVFCMESISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "uridine 3'5'-cyclic monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:1.83",
        "pkb": "1:12:-5.40;1:13:-3.81;1:18:-4.29",
        "smiles": "O=c1ccn([C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-phospho-D-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-phospho-D-tyrosine",
            "EcoCyc: CPD-3729",
            "MetaCyc: CPD-3729"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -303.03,
        "deltagerr": 0.91,
        "formula": "C9H10NO6P",
        "id": "cpd24440",
        "inchikey": "DCWXELXMIBXGTH-MRVPVSSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "O-phospho-D-tyrosine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.38;1:13:2.21;1:15:6.93",
        "pkb": "1:10:9.46",
        "smiles": "[NH3+][C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MDP",
        "abstract_compound": null,
        "aliases": [
            "Name: MDP; medronic acid; methanebisphosphonic acid; methanediphosphonic acid; methylenediphosphonate; methylenediphosphonic acid",
            "EcoCyc: CPD-3731",
            "MetaCyc: CPD-3731"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -363.09,
        "deltagerr": 3.38,
        "formula": "CH4O6P2",
        "id": "cpd24441",
        "inchikey": "MBKDYNNUVRNNRF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "MDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:8.62;1:4:1.27;1:6:7.92;1:7:2.02",
        "pkb": "",
        "smiles": "O=P([O-])(O)CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "T3P",
        "abstract_compound": null,
        "aliases": [
            "Name: 3' thymidylic acid; T3P; [2-(hydroxymethyl)-5-[(5-methyl-2,4-dioxo-1H-pyrimidin-1-yl)]tetrahydrofuran-3-yl]oxyphosphonic acid; deoxythymidine 3'-monophosphate; thymidine 3'-monophosphate",
            "EcoCyc: CPD-3732",
            "MetaCyc: CPD-3732"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -209.32,
        "deltagerr": 1.08,
        "formula": "C10H13N2O8P",
        "id": "cpd24442",
        "inchikey": "XXYIANZGUOSQHY-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "T3P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.96;1:13:14.59;1:16:1.09;1:18:6.12",
        "pkb": "1:13:-2.98;1:14:-4.96;1:19:-4.20",
        "smiles": "Cc1cn([C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thymidine 3'5'-cyclic monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclic 3',5'-thymidine monophosphate; thymidine 3'5'-cyclic monophosphate",
            "EcoCyc: CPD-3733",
            "MetaCyc: CPD-3733"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.59,
        "deltagerr": 1.28,
        "formula": "C10H12N2O7P",
        "id": "cpd24443",
        "inchikey": "QSJFDOVQWZVUQG-XLPZGREQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "thymidine 3'5'-cyclic monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.96;1:16:1.86",
        "pkb": "1:13:-4.96;1:18:-4.20",
        "smiles": "Cc1cn([C@H]2C[C@@H]3OP(=O)([O-])OC[C@H]3O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphorothiolate",
        "abstract_compound": null,
        "aliases": [
            "Name: SPO33-; phosphorothiolate; phosphorothionate; thiophosphate",
            "EcoCyc: CPD-3734",
            "MetaCyc: CPD-3734"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO3PS",
        "id": "cpd24444",
        "inchikey": "RYYWUUFWQRZTIU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "phosphorothiolate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.27;1:2:2.42;1:3:6.15",
        "pkb": "",
        "smiles": "[O-]P([O-])(O)=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dithiophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: dithiophosphate",
            "EcoCyc: CPD-3735",
            "MetaCyc: CPD-3735"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO2PS2",
        "id": "cpd24445",
        "inchikey": "NAGJZTKCGNOGPW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "dithiophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:11.80;1:2:6.45;1:5:1.36",
        "pkb": "",
        "smiles": "[O-]P(O)(=S)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-DL-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-DL-methionine; acetyl-DL-methionine",
            "EcoCyc: CPD-3738",
            "MetaCyc: CPD-3738"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -58.02,
        "deltagerr": 1.35,
        "formula": "C6H9NO4S",
        "id": "cpd24446",
        "inchikey": "LWQBAQJPCYBWJQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "N-acetyl-DL-methionine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.48;1:11:4.26",
        "pkb": "",
        "smiles": "CSCCC(NC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-amino-4-(methylsulphonyl)butyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-amino-4-(methylsulphonyl)butyric acid; L-methionine sulfone",
            "EcoCyc: CPD-3739",
            "MetaCyc: CPD-3739"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.78,
        "deltagerr": 0.81,
        "formula": "C4H8NO5S",
        "id": "cpd24447",
        "inchikey": "VBOQYPQEPHKASR-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "(S)-amino-4-(methylsulphonyl)butyric acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:1.39;1:10:-1.25",
        "pkb": "1:5:9.51",
        "smiles": "[NH3+][C@@H](CCS(=O)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-thio-b-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-thio-b-D-glucose; 1-thio-beta-D-glucose; 2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3,4,5-triol; thioglucose",
            "EcoCyc: CPD-3742",
            "MetaCyc: CPD-3742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.09,
        "deltagerr": 0.86,
        "formula": "C6H12O5S",
        "id": "cpd24448",
        "inchikey": "JUSMHIGDXPKSID-DVKNGEFBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "1-thio-b-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.15;1:8:12.70;1:9:14.54;1:10:13.67;1:12:8.64",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.66;1:10:-3.74;1:11:-4.29",
        "smiles": "OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-dioxidetetrahydrothiofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-dioxidetetrahydrothiofuran; 1,1-dioxidetetrahydrothiophene; 1,1-dioxothiolan; 2,3,4,5-tetrahydrothiophene-1,1-dioxide; bondelane A; bondolane A; cyclic tetramethylene sulfone; cyclotetramethylene sulfone; dihydrobutadiene sulfone; dihydrobutadiene sulphone; dioxothiolan; sulfalone; sulfolan; sulfolane; sulpholane; sulphoxaline; tetrahydrothiophene 1,1-dioxide; tetrahydrothiophene 1-dioxide; tetrahydrothiophene dioxide; tetramethylene sulfone; thiacyclopentane dioxide; thiophene, tetrahydro-, 1,1-dioxide",
            "EcoCyc: CPD-3747",
            "MetaCyc: CPD-3747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8O2S",
        "id": "cpd24449",
        "inchikey": "HXJUTPCZVOIRIF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "1,1-dioxidetetrahydrothiofuran",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=S1(=O)CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Polysorbate 60",
        "abstract_compound": null,
        "aliases": [
            "Name: Polysorbate 60; tween 60",
            "MetaCyc: CPD-3767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -225.62,
        "deltagerr": 3.83,
        "formula": "C35H68O10",
        "id": "cpd24450",
        "inchikey": "OIMZBBUYJOODMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "Polysorbate 60",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:37:-3.63;1:38:-3.26;1:39:-3.88;1:40:-4.10;1:41:-4.31;1:42:-4.52;1:44:-4.78;1:45:-5.16",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCC(OCCOC)C1OCC(OCCOC)C1OCCOC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-cyclodextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: a-Cyclodextrin; a-cyclodextrin; alfadex; alpha-Cyclodextrin; alpha-cycloamylose; alpha-cyclodextrin; alpha-dextrin; cyclohexaamylose; cyclohexapentylose; cyclomaltohexaose; cyclomaltohexose",
            "BrachyCyc: CPD-3782",
            "EcoCyc: CPD-3782",
            "MetaCyc: CPD-3782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -950.88,
        "deltagerr": 9.09,
        "formula": "C36H60O30",
        "id": "cpd24451",
        "inchikey": "HFHDHCJBZVLPGP-JSPYPFAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.0,
        "name": "a-cyclodextrin",
        "notes": [
            "GC"
        ],
        "pka": "1:43:13.68;1:44:14.22;1:49:11.56;1:50:11.94;1:51:12.21;1:52:12.46;1:53:12.72;1:54:13.05",
        "pkb": "1:43:-3.69;1:44:-3.69;1:49:-3.95;1:50:-3.95;1:51:-3.95;1:52:-3.95;1:53:-3.95;1:54:-3.95",
        "smiles": "OCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@H]1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclooctaamylose",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclooctaamylose; cyclooctapentylose; g-cyclodextrin; gamma-cyclodextrin; gamma-dextrin; ringdex c",
            "BrachyCyc: CPD-3783",
            "EcoCyc: CPD-3783",
            "MetaCyc: CPD-3783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1267.84,
        "deltagerr": 12.12,
        "formula": "C48H80O40",
        "id": "cpd24452",
        "inchikey": "GDSRMADSINPKSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1296.0,
        "name": "cyclooctaamylose",
        "notes": [
            "GC"
        ],
        "pka": "1:65:11.47;1:66:11.83;1:67:12.28;1:68:12.07;1:69:13.28;1:70:12.67;1:71:12.47;1:72:12.92",
        "pkb": "1:65:-3.95;1:66:-3.95;1:67:-3.95;1:68:-3.95;1:69:-3.95;1:70:-3.95;1:71:-3.95;1:72:-3.95",
        "smiles": "OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-b-D-galactopyranosyl-D-arabinose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-b-D-galactopyranosyl-D-arabinose; 3-O-beta-D-galactopyranosyl-D-arabinose; 3-O-beta-D-galactopyranosyl-L-arabinose; 3-O-galactosylarabinose; arabinosylgalactose; galactosylarabinose",
            "BrachyCyc: CPD-3785",
            "EcoCyc: CPD-3785",
            "MetaCyc: CPD-3785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -338.02,
        "deltagerr": 1.79,
        "formula": "C11H20O10",
        "id": "cpd24453",
        "inchikey": "ZTTRCZJSZGZSTB-XGWBRSPTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "3-O-b-D-galactopyranosyl-D-arabinose",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.65;1:14:14.95;1:15:12.55;1:16:13.61;1:17:13.10;1:18:14.42;1:19:12.01",
        "pkb": "1:13:-2.97;1:14:-2.98;1:15:-3.90;1:16:-3.53;1:17:-3.65;1:18:-3.68;1:19:-3.95",
        "smiles": "O=C[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-alpha-D-galactopyranosyl-D-gluconic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-alpha-D-galactopyranosyl-D-gluconic acid; melibionate; melibionic acid",
            "BrachyCyc: CPD-3801",
            "EcoCyc: CPD-3801",
            "MetaCyc: CPD-3801"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -225.93,
        "deltagerr": 0.52,
        "formula": "C12H21O12",
        "id": "cpd24454",
        "inchikey": "MUUBPEHTAPZMCA-RQPDCMAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "6-O-alpha-D-galactopyranosyl-D-gluconic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.19;1:16:12.68;1:17:15.16;1:18:14.57;1:19:13.71;1:20:12.09;1:22:3.14",
        "pkb": "1:15:-3.65;1:16:-3.65;1:17:-3.72;1:18:-3.68;1:19:-4.25;1:20:-3.95",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5,6)-bisdiphosphoinositol tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5,6)-bisdiphosphoinositol tetrakisphosphate; 5,6-[PP]2-InsP4; 5,6-bisdiphosphoinositol-1D-myoinositol (1,2,3,4)tetrakisphosphate",
            "MetaCyc: CPD-3841"
        ],
        "charge": -13,
        "comprised_of": null,
        "deltag": -1817.93,
        "deltagerr": 2.99,
        "formula": "C6H7O30P8",
        "id": "cpd24455",
        "inchikey": "GXPFHIDIIMSLOF-YORTWTKJSA-A",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "(5,6)-bisdiphosphoinositol tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.40;1:8:5.66;1:11:0.59;1:12:6.47;1:13:0.14;1:14:6.03;1:17:0.95;1:18:5.22",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol 6-diphospho-(1,2,4,5)-tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol 6-diphospho-(1,2,4,5)-tetrakisphosphate; 5-PP-InsP4",
            "MetaCyc: CPD-3843"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1390.44,
        "deltagerr": 2.32,
        "formula": "C6H8O24P6",
        "id": "cpd24456",
        "inchikey": "FFZGWHDHUIRNPY-KXXVROSKSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 660.0,
        "name": "1D-myo-inositol 6-diphospho-(1,2,4,5)-tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.50;1:10:5.74;1:12:0.68;1:13:6.56;1:15:0.24;1:16:6.11;1:18:1.05;1:19:5.30",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "KDO2-lipid IVB",
        "abstract_compound": null,
        "aliases": [
            "Name: KDO2-lipid IVB; Kdo2-lipid IVB; alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVB",
            "MetaCyc: CPD-3861"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1426.19,
        "deltagerr": 7.97,
        "formula": "C100H178N2O38P2",
        "id": "cpd24457",
        "inchikey": "JDVBSHUXBIJYPE-RLUYZOBBSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2082.0,
        "name": "KDO2-lipid IVB",
        "notes": [
            "GC"
        ],
        "pka": "1:101:11.96;1:102:12.53;1:119:2.49;1:121:3.12;1:124:0.60;1:125:5.67;1:127:1.29;1:128:6.37",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidylamidoglycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: peptidylamidoglycolate",
            "MetaCyc: CPD-39"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9N3O6R3",
        "id": "cpd24458",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidylamidoglycolate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.81;1:10:12.96;1:11:15.53;1:12:14.21;1:17:3.58",
        "pkb": "1:12:-3.39;1:13:-2.67;1:14:-3.60",
        "smiles": "*[C@H](NC(=O)[C@H](*)NC(=O)[C@H](*)NC(=O)CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-aminohexanoate oligomer",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-aminohexanoate oligomer; CPD-3923; Nylon-6",
            "MetaCyc: CPD-3923; Nylon-6"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H43N3O5R",
        "id": "cpd24459",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "6-aminohexanoate oligomer",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.14;1:26:15.66;1:27:16.10;1:32:4.47",
        "pkb": "1:28:-0.61;1:29:-1.08;1:30:-1.56",
        "smiles": "*CCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "campest-5-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: campest-5-en-3-one",
            "AraCyc: CPD-3941",
            "DF_Athaliana: CPD-3941",
            "MetaCyc: CPD-3941",
            "PlantCyc: CPD-3941",
            "TS_Athaliana: met490_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.94,
        "deltagerr": 6.91,
        "formula": "C28H46O",
        "id": "cpd24460",
        "inchikey": "ATIPVUGMJZAJPC-PHOXBLGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "campest-5-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:16.17",
        "pkb": "1:29:-7.43",
        "smiles": "CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BAS 110",
        "abstract_compound": null,
        "aliases": [
            "Name: BAS 110",
            "MetaCyc: CPD-4023",
            "PlantCyc: CPD-4023",
            "SoyCyc: CPD-4023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.49,
        "deltagerr": 2.07,
        "formula": "C12H13Cl2N3O2",
        "id": "cpd24461",
        "inchikey": "ZAIHDCVTOLNXJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "BAS 110",
        "notes": [
            "GC"
        ],
        "pka": "1:18:12.56",
        "pkb": "1:15:1.97;1:16:-7.82;1:18:-3.86;1:19:-4.74",
        "smiles": "COC(n1cncn1)C(C)(O)c1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BAS 111",
        "abstract_compound": null,
        "aliases": [
            "Name: BAS 111",
            "MetaCyc: CPD-4024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.5,
        "deltagerr": 1.81,
        "formula": "C17H25N3O2",
        "id": "cpd24462",
        "inchikey": "UEELDJHOXQEBQT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "BAS 111",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.00",
        "pkb": "1:18:1.97;1:19:-7.42;1:21:-3.23;1:22:-4.84",
        "smiles": "CC(C)(C)C(O)C(CCCOc1ccccc1)n1cncn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-405",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-405",
            "AraCyc: CPD-405",
            "BiGG: ptdmeeta_SC",
            "BrachyCyc: CPD-405",
            "CornCyc: CPD-405",
            "MetaCyc: CPD-405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO8PR2",
        "id": "cpd24463",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-405",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.86",
        "pkb": "1:9:10.05;1:10:-4.96;1:11:-5.57",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OCC[NH2+]C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triadimefone",
        "abstract_compound": null,
        "aliases": [
            "Name: triadimefone",
            "MetaCyc: CPD-4061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.3,
        "deltagerr": 1.86,
        "formula": "C14H16ClN3O2",
        "id": "cpd24464",
        "inchikey": "VLXVPGWOLWIVTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "triadimefone",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.40",
        "pkb": "1:16:-0.27;1:17:-3.54;1:19:-8.98;1:20:-6.12",
        "smiles": "CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1nccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-aspartylhydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-aspartylhydroxamate",
            "MetaCyc: CPD-408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.35,
        "deltagerr": 0.72,
        "formula": "C4H8N2O4",
        "id": "cpd24465",
        "inchikey": "ZBYVTTSIVDYQSO-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "alpha-L-aspartylhydroxamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:17.26;1:8:1.77;1:10:8.97",
        "pkb": "1:5:8.05;1:7:-9.12;1:10:-5.47",
        "smiles": "[NH3+][C@H](CC(=O)NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-409",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-409",
            "AraCyc: CPD-409",
            "BrachyCyc: CPD-409",
            "ChlamyCyc: CPD-409",
            "CornCyc: CPD-409",
            "MetaCyc: CPD-409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7O4R",
        "id": "cpd24466",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-409",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.28;1:6:14.98",
        "pkb": "1:5:-2.98;1:6:-2.98;1:7:-5.27",
        "smiles": "*C(=O)OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe-Mo cofactor",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe-Mo cofactor; FeMo cofactor; FeMo-co; M-cluster; iron-molybdenum cofactor; iron-sulfur-molybdenum cofactor",
            "MetaCyc: CPD-41"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -209.31,
        "deltagerr": 0.49,
        "formula": "C8H8Fe7MoO7S9",
        "id": "cpd24467",
        "inchikey": "IVLRYDBNBOIKIM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 991.536,
        "name": "Fe-Mo cofactor",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C(CC1(CC(=O)O)C(=O)O[Mo]23(O1)S1[Fe]45[C-4]6789[Fe]%101S2[Fe]6(S[Fe]19S2[Fe]7(S5)S5[Fe]8(S%10)S1[Fe]25)S34)C(=O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "avenasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: avenasterol",
            "AraCyc: CPD-4125",
            "BrachyCyc: CPD-4125",
            "ChlamyCyc: CPD-4125",
            "CornCyc: CPD-4125",
            "MetaCyc: CPD-4125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.8,
        "deltagerr": 6.92,
        "formula": "C29H48O",
        "id": "cpd24468",
        "inchikey": "MCWVPSBQQXUCTB-OQTIOYDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "avenasterol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:18.36",
        "pkb": "1:30:-1.33",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-methyldesmosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-methyldesmosterol",
            "AraCyc: CPD-4141",
            "BrachyCyc: CPD-4141",
            "ChlamyCyc: CPD-4141",
            "CornCyc: CPD-4141",
            "MetaCyc: CPD-4141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.62,
        "deltagerr": 6.95,
        "formula": "C28H46O",
        "id": "cpd24469",
        "inchikey": "YTFTXKBJICNYCV-PXBBAZSNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "24-methyldesmosterol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:18.20",
        "pkb": "1:29:-1.40",
        "smiles": "CC(C)=C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta24-25-sitosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: delta24-25-sitosterol",
            "AraCyc: CPD-4142",
            "BrachyCyc: CPD-4142",
            "ChlamyCyc: CPD-4142",
            "CornCyc: CPD-4142",
            "MetaCyc: CPD-4142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.24,
        "deltagerr": 6.95,
        "formula": "C29H48O",
        "id": "cpd24470",
        "inchikey": "YYLFLRIUDMIWTD-VEVYEIKRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "delta24-25-sitosterol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:18.20",
        "pkb": "1:30:-1.40",
        "smiles": "CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-415",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-415",
            "MetaCyc: CPD-415"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H28O7PR",
        "id": "cpd24471",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-415",
        "notes": [
            "GC"
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        "pka": "1:14:15.72;1:19:1.19;1:21:6.22",
        "pkb": "1:17:-8.52;1:18:-7.03",
        "smiles": "*CCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24(25)-dihydrocycloartenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24(25)-dihydrocycloartenol; cycloartanol",
            "MetaCyc: CPD-4181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H52O",
        "id": "cpd24472",
        "inchikey": "YABASAWVVRQMEU-COENLIPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "24(25)-dihydrocycloartenol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.84",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha,14alpha-dimethyl-cholesta-8-enol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha,14alpha-dimethyl-cholesta-8-enol",
            "MetaCyc: CPD-4182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.26,
        "deltagerr": 9.57,
        "formula": "C29H50O",
        "id": "cpd24473",
        "inchikey": "IXVNEXDHXGHWLS-PMIIOQGLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "4alpha,14alpha-dimethyl-cholesta-8-enol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:18.96",
        "pkb": "1:30:-1.07",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-methyl-cholesta-8,14-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-methyl-cholesta-8,14-dienol",
            "MetaCyc: CPD-4183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.96,
        "deltagerr": 6.98,
        "formula": "C28H46O",
        "id": "cpd24474",
        "inchikey": "OUCINTVMAVITJZ-HESBYNJASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "4alpha-methyl-cholesta-8,14-dienol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:18.96",
        "pkb": "1:29:-1.07",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-methyl-cholesta-8-enol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-methyl-cholesta-8-enol",
            "AraCyc: CPD-4184",
            "BrachyCyc: CPD-4184",
            "ChlamyCyc: CPD-4184",
            "CornCyc: CPD-4184",
            "MetaCyc: CPD-4184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.4,
        "deltagerr": 6.87,
        "formula": "C28H48O",
        "id": "cpd24475",
        "inchikey": "SCEZIHJVTBQOLS-YIJYGBTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "4alpha-methyl-cholesta-8-enol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.96",
        "pkb": "1:29:-1.07",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: lophenol",
            "MetaCyc: CPD-4185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.58,
        "deltagerr": 6.86,
        "formula": "C28H48O",
        "id": "cpd24476",
        "inchikey": "LMYZQUNLYGJIHI-HHBKRKAPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "lophenol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:18.96",
        "pkb": "1:24:-1.07",
        "smiles": "CC(C)CCC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-maackiain-3-O-glucoside-6''-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-maackiain-3-O-glucoside-6''-malonate; trifolirhizin-6''-O-malonat",
            "MetaCyc: CPD-4223",
            "PlantCyc: CPD-4223"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -377.88,
        "deltagerr": 6.21,
        "formula": "C25H23O13",
        "id": "cpd24477",
        "inchikey": "ZHXRWFOBROFZAC-LVYGOKBNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "(-)-maackiain-3-O-glucoside-6''-malonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:3.40;1:29:14.74;1:30:13.21;1:31:12.20",
        "pkb": "1:29:-3.65;1:30:-3.68;1:31:-3.95;1:32:-4.66;1:36:-5.61;1:37:-5.09;1:38:-4.12",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-histidine; N-alpha-acetyl-L-histidine",
            "MetaCyc: CPD-424"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 24.81,
        "deltagerr": 1.02,
        "formula": "C8H10N3O3",
        "id": "cpd24478",
        "inchikey": "KBOJOGQFRVVWBH-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "N-acetyl-L-histidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.01;1:11:13.82;1:14:3.53",
        "pkb": "1:10:6.55;1:12:-2.01",
        "smiles": "CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-426",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-426",
            "MetaCyc: CPD-426"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3NO3R",
        "id": "cpd24479",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-426",
        "notes": [
            "GC"
        ],
        "pka": "1:4:17.00;1:7:3.28",
        "pkb": "1:5:2.09",
        "smiles": "*C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-427",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-427",
            "MetaCyc: CPD-427"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O4R",
        "id": "cpd24480",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-427",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.38;1:8:16.67;1:12:3.11",
        "pkb": "1:9:1.79;1:10:-1.59",
        "smiles": "*C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-432",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-432"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H39N7O17P3RS",
        "id": "cpd24481",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-432",
        "notes": [
            "GC"
        ],
        "pka": "1:35:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:35:-3.87",
        "smiles": "*C(C)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(L)-2-Amino-3-(carboxymethylthio)propionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (L)-2-Amino-3-(carboxymethylthio)propionic acid; (L)-2-amino-3-(carboxymethylthio)propanoate; (R)-S-(carboxymethyl)cysteine; L-3-((carboxymethyl)thio)alanine; S-Carboxymethyl-L-cysteine; S-carboxymethyl-L-cysteine; carbocysteine",
            "MetaCyc: CPD-44"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.79,
        "deltagerr": 0.93,
        "formula": "C5H8NO4S",
        "id": "cpd24482",
        "inchikey": "GBFLZEXEOZUWRN-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "(L)-2-Amino-3-(carboxymethylthio)propionic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.05;1:10:1.84",
        "pkb": "1:6:9.14",
        "smiles": "[NH3+][C@@H](CSCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-4-cis-hydroxy-2-butenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-4-cis-hydroxy-2-butenal",
            "AraCyc: CPD-4482",
            "BrachyCyc: CPD-4482",
            "CornCyc: CPD-4482",
            "MaizeCyc: CPD-4482",
            "MetaCyc: CPD-4482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.01,
        "deltagerr": 0.49,
        "formula": "C5H8O2",
        "id": "cpd24483",
        "inchikey": "BSHDRMLUCYMQOP-DJWKRKHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "3-methyl-4-cis-hydroxy-2-butenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12",
        "pkb": "1:6:-4.96;1:7:-2.75",
        "smiles": "C/C(=C/C=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-4-trans-hydroxy-2-butenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-4-trans-hydroxy-2-butenal",
            "AraCyc: CPD-4483",
            "BrachyCyc: CPD-4483",
            "CornCyc: CPD-4483",
            "MaizeCyc: CPD-4483",
            "MetaCyc: CPD-4483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.01,
        "deltagerr": 0.49,
        "formula": "C5H8O2",
        "id": "cpd24484",
        "inchikey": "BSHDRMLUCYMQOP-GORDUTHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "3-methyl-4-trans-hydroxy-2-butenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12",
        "pkb": "1:6:-4.96;1:7:-2.75",
        "smiles": "C/C(=C\\C=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole; 1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-; imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy) phenethyl)-; imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI); miconazole",
            "EcoCyc: CPD-4501",
            "MetaCyc: CPD-4501",
            "PlantCyc: CPD-4501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 216.25,
        "deltagerr": 1.45,
        "formula": "C18H14Cl4N2O",
        "id": "cpd24485",
        "inchikey": "BYBLEWFAAKGYCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:6.48;1:25:-4.32",
        "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine; fungarest; fungoral; ketoconazol; ketoconazole; ketoderm; ketoisdin; nizoral; orifungal M; panfungol; piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis-",
            "MetaCyc: CPD-4503",
            "PlantCyc: CPD-4503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 319.13,
        "deltagerr": 5.13,
        "formula": "C26H28Cl2N4O4",
        "id": "cpd24486",
        "inchikey": "XMAYWYJOQHXEEK-ZEQKJWHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.0,
        "name": "(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:29:6.42;1:32:3.96;1:33:-3.05;1:34:-6.96;1:35:-4.23;1:36:-5.07",
        "smiles": "CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine; cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2- methylpropyl)morpholine; cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6- dimethylmorpholine (9CI); cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine; cis-fenpropimorph; morpholine, 2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2- methylpropyl)-, cis-",
            "MetaCyc: CPD-4504"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.7,
        "deltagerr": 1.71,
        "formula": "C20H34NO",
        "id": "cpd24487",
        "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:8.49;1:22:-8.37",
        "smiles": "CC(Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@H](C)O[C@H](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro-; N-(6-Aminohexyl)-5-chloro-1-naphthalenesulphonamide; N-(6-aminohexyl)-1-chloro-naphthalene-5-sulfonamide",
            "MetaCyc: CPD-4507"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22ClN2O2S",
        "id": "cpd24488",
        "inchikey": "IDEHCMNLNCJQST-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.72",
        "pkb": "1:18:10.38",
        "smiles": "[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-452",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-452",
            "AraCyc: CPD-452",
            "BrachyCyc: CPD-452",
            "ChlamyCyc: CPD-452",
            "CornCyc: CPD-452",
            "MetaCyc: CPD-452"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29NO18PR2",
        "id": "cpd24489",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-452",
        "notes": [
            "GC"
        ],
        "pka": "1:20:11.96;1:25:12.91;1:26:13.97;1:27:14.50;1:28:15.23;1:29:12.48;1:30:13.34;1:32:1.83",
        "pkb": "1:25:-3.63;1:26:-3.52;1:27:-3.65;1:28:-3.65;1:29:-3.65;1:30:-3.67",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1, 4-cyclohexanebis (methylamine), N,N'-bis(o- chlorobenzyl)-, dihydrochloride, trans-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1, 4-cyclohexanebis (methylamine), N,N'-bis(o- chlorobenzyl)-, dihydrochloride, trans-; 1, 4-cyclohexanebis (methylamine), N,N'-bis(o-chlorobenzyl)-, dihydrochloride, trans-; 1, 4-cyclohexanebis(methylamine), N,N'-bis(2-chlorobenzyl)-, dihydrochloride, (E)-; 1,4-cyclohexanebis(methylamine), N, N'-bis(o-chlorobenzyl)-, dihydrochloride; 1,4-cyclohexanedimethanamine, N, N'-bis[ (2-chlorophenyl)methyl] -, dihydrochloride, trans-; benzylamine, N,N'-(1, 4-cyclohexylenedimethylene)bis(2-chloro-, dihydrochloride, (E)-; trans 1,4-bis[[ (2-dichlorobenzyl)amino]ethyl]cyclohexane dichlorhydrate; trans-1, 4-bis(2-chlorobenzylaminomethyl)cyclohexane dihydrochloride; trans-1,4-bis(2-dichlorobenzylaminoethyl)cyclohexane hydrochloride; trans-N,N'-(1, 4-cyclohexylenedimethylene)bis[(2-chlorobenzyl) amine] dihydrochloride; trans-N,N'-bis(2-chlorobenzyl)-1, 4-cyclohexanebis(methylamine) dihydrochloride",
            "MetaCyc: CPD-4521"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 368.76,
        "deltagerr": 2.88,
        "formula": "C22H30Cl2N2",
        "id": "cpd24490",
        "inchikey": "RZRPZWGIOOZIBE-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0,
        "name": "1, 4-cyclohexanebis (methylamine), N,N'-bis(o- chlorobenzyl)-, dihydrochloride, trans-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:25:9.38;1:26:8.78",
        "smiles": "Clc1ccccc1C[NH2+]CC1CCC(C[NH2+]Cc2ccccc2Cl)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-(2-(diethylamino)ethoxy)phenyl)-1-(p-tolyl)-2-(p- chlorophenyl)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-(2-(diethylamino)ethoxy)phenyl)-1-(p-tolyl)-2-(p- chlorophenyl)ethanol; 1-(p-(beta-diethylaminoethoxy)phenyl)-1-(p-tolyl)-2-(p- chlorophenyl)ethanol; 2-(p-chlorophenyl)-1-(p-(beta-diethylaminoethoxy)phenyl)-1-(p- tolyl)ethanol; 2-p-chlorophenyl-1-(p-(2-diethylaminoethoxy)phenyl)-1-p- tolylethanol; alpha-(p-chlorobenzyl)-4-diethylaminoethoxy-4'-methylbenzhydrol; metasqualene; triparanol; triparanolum",
            "MetaCyc: CPD-4522"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 48.55,
        "deltagerr": 2.92,
        "formula": "C27H33ClNO2",
        "id": "cpd24491",
        "inchikey": "SYHDSBBKRLVLFF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.0,
        "name": "1-(4-(2-(diethylamino)ethoxy)phenyl)-1-(p-tolyl)-2-(p- chlorophenyl)ethanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:13.31",
        "pkb": "1:29:9.32;1:30:-3.54;1:31:-7.17",
        "smiles": "CC[NH+](CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "24-(dimethylamino)chol-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-(dimethylamino)chol-5-en-3beta-ol; 25-azacholesterol; chol-5-en-3-ol, 24-(dimethylamino)-, (3beta)-",
            "MetaCyc: CPD-4542"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 25.99,
        "deltagerr": 7.0,
        "formula": "C26H46NO",
        "id": "cpd24492",
        "inchikey": "RZPPEFJMRVRCDD-XSLNCIIRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "24-(dimethylamino)chol-5-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.20",
        "pkb": "1:27:9.79;1:28:-1.40",
        "smiles": "C[C@H](CCC[NH+](C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TeO2",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2380; TeO2; Tellurite_ion; tellurite; tellurite ion; trioxotellurate(IV)",
            "CornCyc: CPD-4544",
            "EcoCyc: CPD-4544; CPD0-2380",
            "MetaCyc: CPD-4544; CPD0-2380",
            "PlantCyc: CPD-4544"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O3Te",
        "id": "cpd24493",
        "inchikey": "SITVSCPRJNYAGV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "TeO2",
        "notes": [
            "GC"
        ],
        "pka": "1:1:0.70;1:3:6.30",
        "pkb": "",
        "smiles": "O=[Te]([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formononetin-7-O-glucoside-6''-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: formononetin-7-O-glucoside-6''-malonate",
            "MetaCyc: CPD-4562",
            "PlantCyc: CPD-4562",
            "SoyCyc: CPD-4562"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.67,
        "deltagerr": 3.08,
        "formula": "C25H23O12",
        "id": "cpd24494",
        "inchikey": "RDTAGQKYPGLCBK-GOZZSVHWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "formononetin-7-O-glucoside-6''-malonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:3.38;1:30:13.21;1:31:14.74;1:32:12.20",
        "pkb": "1:30:-3.65;1:31:-3.68;1:32:-3.95;1:33:-4.75;1:34:-5.74;1:36:-5.23;1:37:-4.16",
        "smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cicerin",
        "abstract_compound": null,
        "aliases": [
            "Name: cicerin",
            "MetaCyc: CPD-4565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.54,
        "deltagerr": 3.35,
        "formula": "C17H14O7",
        "id": "cpd24495",
        "inchikey": "MNXNLFUKHPLPES-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "cicerin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.50;1:18:7.85;1:19:9.49",
        "pkb": "1:18:-6.38;1:19:-5.06;1:20:-8.03;1:21:-4.35;1:22:-4.82;1:23:-5.78;1:24:-5.23",
        "smiles": "COc1cc2c(cc1[C@@H]1COc3cc(O)cc(O)c3C1=O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cicerin-7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cicerin-7-O-glucoside",
            "MetaCyc: CPD-4566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -189.3,
        "deltagerr": 3.33,
        "formula": "C23H24O12",
        "id": "cpd24496",
        "inchikey": "JVEKRLQYVQBLDX-WUJHZDHISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "cicerin-7-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.67;1:24:15.16;1:25:8.62;1:27:14.21;1:28:13.18;1:29:12.20",
        "pkb": "1:24:-2.98;1:25:-5.12;1:27:-3.65;1:28:-3.68;1:29:-3.95;1:30:-4.97;1:35:-4.26",
        "smiles": "COc1cc2c(cc1[C@@H]1COc3cc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C1=O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cicerin-7-O-glucoside-6''-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: cicerin-7-O-glucoside-6''-malonate",
            "MetaCyc: CPD-4567"
        ],
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        "comprised_of": null,
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        "deltagerr": 3.38,
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        "linked_compound": null,
        "mass": 578.0,
        "name": "cicerin-7-O-glucoside-6''-malonate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.96;1:27:8.62;1:29:3.37;1:32:14.37;1:33:13.19;1:34:12.20",
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        "source": "Primary Database"
    },
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        "abbreviation": "4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol",
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            "AraCyc: CPD-4568",
            "BrachyCyc: CPD-4568",
            "ChlamyCyc: CPD-4568",
            "CornCyc: CPD-4568",
            "MetaCyc: CPD-4568"
        ],
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        "comprised_of": null,
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        "deltagerr": 9.57,
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        "id": "cpd24498",
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        "linked_compound": null,
        "mass": 442.0,
        "name": "4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "notes": [
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        ],
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        "pkb": "1:31:-1.14;1:32:-0.53",
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        "source": "Primary Database"
    },
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        "abbreviation": "homoferreirin-7-O-glucoside",
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        "aliases": [
            "Name: homoferreirin-7-O-glucoside",
            "MetaCyc: CPD-4570"
        ],
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        "comprised_of": null,
        "deltag": -119.93,
        "deltagerr": 3.11,
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        "id": "cpd24499",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "homoferreirin-7-O-glucoside",
        "notes": [
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            "EQ",
            "EQU"
        ],
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        "smiles": "COc1ccc([C@@H]2COc3cc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "homoferreirin-7-O-glucoside-6''-malonate",
        "abstract_compound": null,
        "aliases": [
            "Name: homoferreirin-7-O-glucoside-6''-malonate",
            "MetaCyc: CPD-4571"
        ],
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        "comprised_of": null,
        "deltag": -222.98,
        "deltagerr": 3.15,
        "formula": "C26H27O14",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "homoferreirin-7-O-glucoside-6''-malonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:14:14.23;1:27:8.62;1:29:3.37;1:32:13.18;1:33:14.88;1:34:12.20",
        "pkb": "1:27:-5.12;1:32:-3.65;1:33:-3.68;1:34:-3.95;1:35:-4.97;1:40:-4.26",
        "smiles": "COc1ccc([C@@H]2COc3cc(OC4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O)c(OC)c1",
        "source": "Primary Database"
    },
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        "abbreviation": "4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: CPD-4573",
            "BrachyCyc: CPD-4573",
            "ChlamyCyc: CPD-4573",
            "CornCyc: CPD-4573",
            "MetaCyc: CPD-4573"
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        "deltag": 5.99,
        "deltagerr": 9.57,
        "formula": "C30H48O2",
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        "inchikey": "PGGIMLIQOHYFIS-PUXRVUTHSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "notes": [
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        "pka": "1:32:19.55",
        "pkb": "1:31:-7.21;1:32:-0.81",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-4574"
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        "deltag": -33.85,
        "deltagerr": 9.54,
        "formula": "C30H48O3",
        "id": "cpd24502",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol",
        "notes": [
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        "pka": "1:32:19.55;1:33:14.45",
        "pkb": "1:31:-7.25;1:32:-0.81;1:33:-3.04",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol",
            "AraCyc: CPD-4575",
            "BrachyCyc: CPD-4575",
            "ChlamyCyc: CPD-4575",
            "CornCyc: CPD-4575",
            "MetaCyc: CPD-4575"
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        "deltag": 6.65,
        "deltagerr": 6.88,
        "formula": "C29H48O2",
        "id": "cpd24503",
        "inchikey": "LEUVIESGHNFBEK-WKYRUEGDSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "notes": [
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        "pka": "1:30:15.27;1:31:14.49",
        "pkb": "1:30:-2.79;1:31:-2.96",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: CPD-4576",
            "BrachyCyc: CPD-4576",
            "ChlamyCyc: CPD-4576",
            "CornCyc: CPD-4576",
            "MetaCyc: CPD-4576"
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        "charge": 0,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "notes": [
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        "pka": "1:31:14.54",
        "pkb": "1:30:-7.16;1:31:-3.00",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol",
            "AraCyc: CPD-4579",
            "BrachyCyc: CPD-4579",
            "ChlamyCyc: CPD-4579",
            "CornCyc: CPD-4579",
            "MetaCyc: CPD-4579"
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        "deltagerr": 6.88,
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        "linked_compound": null,
        "mass": 414.0,
        "name": "4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol",
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        "pka": "1:29:15.59;1:30:14.75",
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        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol",
            "AraCyc: CPD-4580",
            "BrachyCyc: CPD-4580",
            "ChlamyCyc: CPD-4580",
            "CornCyc: CPD-4580",
            "MetaCyc: CPD-4580"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 17.45,
        "deltagerr": 6.87,
        "formula": "C28H44O2",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 412.0,
        "name": "4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol",
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        "pka": "1:21:17.75;1:30:14.77",
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        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5alpha-cholesta-8,24-dien-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-cholesta-8,24-dien-3-one; zymosterone",
            "AraCyc: CPD-4581",
            "BrachyCyc: CPD-4581",
            "ChlamyCyc: CPD-4581",
            "CornCyc: CPD-4581",
            "MetaCyc: CPD-4581"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 52.75,
        "deltagerr": 6.93,
        "formula": "C27H42O",
        "id": "cpd24507",
        "inchikey": "AUNLIRXIJAVBNM-ZSBATXSLSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "5alpha-cholesta-8,24-dien-3-one",
        "notes": [
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        "pka": "",
        "pkb": "1:28:-7.35",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "zaragozic acid C",
        "abstract_compound": null,
        "aliases": [
            "Name: zaragozic acid C",
            "AraCyc: CPD-4585",
            "CornCyc: CPD-4585",
            "MetaCyc: CPD-4585",
            "PlantCyc: CPD-4585"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H47O14",
        "id": "cpd24508",
        "inchikey": "KQMNJFMTGHRJHM-OTUZZISOSA-K",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 754.0,
        "name": "zaragozic acid C",
        "notes": [
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        "pka": "1:34:17.64;1:43:12.40;1:44:4.86;1:46:3.43;1:48:4.26;1:50:11.73",
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        "smiles": "CC(=O)OC(CCC[C@]12O[C@H](C(=O)[O-])[C@@](O)(C(=O)[O-])[C@](C(=O)[O-])(O1)[C@H](OC(=O)CC/C=C/C(C)CCCc1ccccc1)[C@H]2O)C(C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrodemethylsterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: DHDMST; Dihydrodemethylsterigmatocystin; dihydrodemethylsterigmatocystin",
            "KEGG: C20444",
            "MetaCyc: CPD-4586"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -140.2,
        "deltagerr": 4.93,
        "formula": "C17H12O6",
        "id": "cpd24509",
        "inchikey": "WUSMTEDKVPWFDN-BWKAKNAASA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 312.0,
        "name": "dihydrodemethylsterigmatocystin",
        "notes": [
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        "pka": "1:16:8.11;1:17:8.76",
        "pkb": "1:10:-3.65;1:15:-8.16;1:16:-5.67;1:17:-5.41;1:20:-5.35;1:23:-4.37",
        "smiles": "O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@H]1OCC[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrosterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: DHST; Dihydrosterigmatocystin; dihydrosterigmatocystin",
            "KEGG: C20445",
            "MetaCyc: CPD-4587"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -125.55,
        "deltagerr": 4.95,
        "formula": "C18H14O6",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "dihydrosterigmatocystin",
        "notes": [
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        "pka": "1:16:8.38",
        "pkb": "1:10:-3.63;1:15:-8.23;1:16:-5.67;1:17:-4.89;1:20:-5.50;1:23:-4.28",
        "smiles": "COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1CCO[C@@H]1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydro-O-methylsterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methyldihydrosterigmatocystin; dihydro-O-methylsterigmatocystin",
            "MetaCyc: CPD-4588"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -110.9,
        "deltagerr": 5.0,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "dihydro-O-methylsterigmatocystin",
        "notes": [
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        "pka": "",
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        "smiles": "COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OCC[C@@H]41",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxysterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxysterigmatocystin",
            "MetaCyc: CPD-4589"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -139.82,
        "deltagerr": 5.05,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "5-methoxysterigmatocystin",
        "notes": [
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        "pka": "1:20:8.86",
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        "smiles": "COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)C1C=COC1O4",
        "source": "Primary Database"
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        "abbreviation": "sterigmatin",
        "abstract_compound": null,
        "aliases": [
            "Name: sterigmatin",
            "MetaCyc: CPD-4590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.64,
        "deltagerr": 4.94,
        "formula": "C17H10O6",
        "id": "cpd24513",
        "inchikey": "CWYJYLXZMAUSNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "sterigmatin",
        "notes": [
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        "pka": "1:18:8.58;1:19:7.84",
        "pkb": "1:18:-5.67;1:19:-5.50;1:20:-8.16;1:21:-4.70;1:22:-3.72;1:23:-5.45",
        "smiles": "O=c1c2c(O)cccc2oc2cc3c(c(O)c12)C1C=COC1O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethoxysterigmatocystin",
        "abstract_compound": null,
        "aliases": [
            "Name: dimethoxysterigmatocystin",
            "MetaCyc: CPD-4591"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.19,
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        "inchikey": "RSPJLZQIZABVSE-UHFFFAOYSA-N",
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        "is_obsolete": 0,
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        "mass": 384.0,
        "name": "dimethoxysterigmatocystin",
        "notes": [
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        ],
        "pka": "1:21:8.81",
        "pkb": "1:21:-5.36;1:22:-8.27;1:23:-4.72;1:24:-5.04;1:25:-5.81;1:26:-4.34;1:27:-5.38;1:28:-3.69",
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        "source": "Primary Database"
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        "abbreviation": "D-Pantothenoyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Pantothenoyl-L-cysteine; D-pantothenoyl-L-cysteine; N-((R)-Pantothenoyl)-L-cysteine; N-Pantothenoylcysteine; N-[(R)-pantothenoyl]-L-cysteine; N-pantothenoylcysteine",
            "BiGG: ptcys",
            "MetaCyc: CPD-46"
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        "linked_compound": null,
        "mass": 322.0,
        "name": "D-Pantothenoyl-L-cysteine",
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            "EQU"
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        "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]",
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        "abstract_compound": null,
        "aliases": [
            "Name: isopentenyladenine-7-N-glucoside",
            "AraCyc: CPD-4602",
            "CornCyc: CPD-4602",
            "MetaCyc: CPD-4602",
            "PlantCyc: CPD-4602",
            "RiceCyc: CPD-4602"
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 365.0,
        "name": "isopentenyladenine-7-N-glucoside",
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            "EQ",
            "EQU"
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        "pka": "1:17:18.41;1:22:15.04;1:23:13.27;1:24:14.43;1:25:12.36",
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        "abbreviation": "isopentenyladenine-9-N-glucoside",
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        "aliases": [
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            "CornCyc: CPD-4603",
            "MetaCyc: CPD-4603",
            "PlantCyc: CPD-4603",
            "RiceCyc: CPD-4603"
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        "name": "isopentenyladenine-9-N-glucoside",
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            "EQU"
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        "source": "Primary Database"
    },
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        "abbreviation": "benzyladenine-7-N-glucoside",
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        "aliases": [
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            "AraCyc: CPD-4607",
            "CornCyc: CPD-4607",
            "MetaCyc: CPD-4607",
            "PlantCyc: CPD-4607",
            "RiceCyc: CPD-4607"
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "benzyladenine-7-N-glucoside",
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            "EQU"
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        "pka": "1:19:17.97;1:24:15.04;1:25:13.27;1:26:14.43;1:27:12.36",
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        "source": "Primary Database"
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        "aliases": [
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            "CornCyc: CPD-4608",
            "MetaCyc: CPD-4608",
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        "name": "benzyladenine-9-N-glucoside",
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        "source": "Primary Database"
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        "abbreviation": "kinetin-7-N-glucoside",
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        "aliases": [
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            "AraCyc: CPD-4610",
            "CornCyc: CPD-4610",
            "MetaCyc: CPD-4610",
            "PlantCyc: CPD-4610",
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        "linked_compound": null,
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        "name": "kinetin-7-N-glucoside",
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        "abbreviation": "kinetin-9-N-glucoside",
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        "aliases": [
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            "AraCyc: CPD-4611",
            "CornCyc: CPD-4611",
            "MetaCyc: CPD-4611",
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        "name": "kinetin-9-N-glucoside",
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        "abbreviation": "trans-zeatin-7-N-glucoside",
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            "CornCyc: CPD-4612",
            "MetaCyc: CPD-4612",
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        "source": "Primary Database"
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        "name": "trans-zeatin-9-N-glucoside",
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        "aliases": [
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        "linked_compound": null,
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        "name": "dihydrozeatin-7-N-glucose",
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        "abbreviation": "dihydrozeatin-9-N-glucoside",
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        "aliases": [
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        "name": "dihydrozeatin-9-N-glucoside",
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        "abbreviation": "cis-zeatin-7-N-glucoside",
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        "aliases": [
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        "name": "cis-zeatin-7-N-glucoside",
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        "source": "Primary Database"
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        "abbreviation": "cis-zeatin-9-N-glucoside",
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        "aliases": [
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        "linked_compound": null,
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        "name": "cis-zeatin-9-N-glucoside",
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        "source": "Primary Database"
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        "abbreviation": "dihydrozeatin-9-N-glucoside-O-glucoside",
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        "aliases": [
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            "BrachyCyc: CPD-4621",
            "CornCyc: CPD-4621",
            "MaizeCyc: CPD-4621",
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        "mass": 545.0,
        "name": "dihydrozeatin-9-N-glucoside-O-glucoside",
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        "abbreviation": "trans-zeatin-O-glucoside-7-N-glucoside",
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        "aliases": [
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            "CornCyc: CPD-4622",
            "MetaCyc: CPD-4622",
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        "mass": 543.0,
        "name": "trans-zeatin-O-glucoside-7-N-glucoside",
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        "pka": "1:31:13.22;1:32:13.98;1:33:14.81;1:34:12.02;1:35:12.58",
        "pkb": "1:24:3.72;1:25:-7.59;1:26:-1.11;1:31:-3.65;1:32:-3.67;1:33:-3.68;1:34:-3.85;1:35:-3.95",
        "smiles": "C/C(=C\\CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-deoxy-capsidiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-deoxy-capsidiol; 1-deoxycapsidiol; 3alpha-hydroxy-5-epiaristolochene; 3alpha-hydroxyepiaristolochene",
            "CornCyc: CPD-4662",
            "MetaCyc: CPD-4662",
            "PlantCyc: CPD-4662",
            "RiceCyc: CPD-4662",
            "SoyCyc: CPD-4662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.63,
        "deltagerr": 3.44,
        "formula": "C15H24O",
        "id": "cpd24530",
        "inchikey": "TWGYXCCDWSORFO-QHSBEEBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "1-deoxy-capsidiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:19.29",
        "pkb": "1:16:-0.92",
        "smiles": "C=C(C)[C@@H]1CC=C2CC[C@@H](O)[C@@H](C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1beta-hydroxy-5-epiaristolochene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1beta-hydroxy-5-epiaristolochene; 1beta-hydroxyepiaristolochene; 3-deoxy-capsidiol; 3-deoxycapsidiol",
            "CornCyc: CPD-4663",
            "MetaCyc: CPD-4663",
            "PlantCyc: CPD-4663",
            "RiceCyc: CPD-4663",
            "SoyCyc: CPD-4663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.63,
        "deltagerr": 3.44,
        "formula": "C15H24O",
        "id": "cpd24531",
        "inchikey": "NJWPLFBOSCSZFA-QHSBEEBCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "1beta-hydroxy-5-epiaristolochene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:18.68",
        "pkb": "1:16:-1.19",
        "smiles": "C=C(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "actinomycinate",
        "abstract_compound": null,
        "aliases": [
            "Name: actinomycinate; actinomycinic acid",
            "MetaCyc: CPD-4681"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -390.17,
        "deltagerr": 7.0,
        "formula": "C62H108N12O18",
        "id": "cpd24532",
        "inchikey": "OOFTUHVNEJLFSC-INAYLVPZSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1306.0,
        "name": "actinomycinate",
        "notes": [
            "GC"
        ],
        "pka": "1:68:11.59;1:88:12.28",
        "pkb": "1:69:-1.06;1:70:-0.46;1:71:7.71;1:72:7.19;1:73:6.66;1:74:6.15;1:88:-4.05",
        "smiles": "Cc1c2oc3c(C)ccc(C(=O)NC(C(=O)N[C@H](C(C)C)C(O)N4CCC[C@H]4C(O)N(C)CC(O)N(C)C(C(C)C)C(O)O)C(C)O)c3nc-2c(C(=O)NC(C(=O)N[C@H](C(C)C)C(O)[NH+]2CCC[C@H]2C(O)N(C)CC(O)[NH+](C)C(C(C)C)C(O)O)C(C)O)c(N)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol",
            "AraCyc: CPD-4702",
            "BrachyCyc: CPD-4702",
            "ChlamyCyc: CPD-4702",
            "CornCyc: CPD-4702",
            "MetaCyc: CPD-4702"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.25,
        "deltagerr": 6.87,
        "formula": "C28H43O3",
        "id": "cpd24533",
        "inchikey": "JHIWIFRQJXLNEU-GSQAGGHASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:14.96;1:31:4.60",
        "pkb": "1:29:-2.94",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)[O-])[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-hydroxysolavetivone",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-hydroxysolavetivone",
            "MetaCyc: CPD-4741",
            "PlantCyc: CPD-4741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.59,
        "deltagerr": 3.32,
        "formula": "C15H22O2",
        "id": "cpd24534",
        "inchikey": "JPVDGXUSNAEUIC-JMSVASOKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "15-hydroxysolavetivone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.10",
        "pkb": "1:16:-2.76;1:17:-5.77",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-dehydrolubimin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dehydrolubimin",
            "MetaCyc: CPD-4742",
            "PlantCyc: CPD-4742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.7,
        "deltagerr": 3.4,
        "formula": "C15H22O2",
        "id": "cpd24535",
        "inchikey": "RXSSJEZNYYKUBE-BHPKHCPMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.0,
        "name": "2-dehydrolubimin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:17.19",
        "pkb": "1:16:-6.87;1:17:-7.58",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C=O)CC(=O)C[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxylubimin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxylubimin",
            "MetaCyc: CPD-4744",
            "PlantCyc: CPD-4744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.1,
        "deltagerr": 3.42,
        "formula": "C15H24O3",
        "id": "cpd24536",
        "inchikey": "YIGYYGXJIDAEOF-OJVARPOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "3-hydroxylubimin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.00;1:17:15.21;1:18:13.75",
        "pkb": "1:16:-7.04;1:17:-3.16;1:18:-3.26",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C=O)C[C@@H](O)[C@H](O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-15-dihydrolubimin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-15-dihydrolubimin",
            "MetaCyc: CPD-4746",
            "PlantCyc: CPD-4746"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.58,
        "deltagerr": 3.43,
        "formula": "C15H26O3",
        "id": "cpd24537",
        "inchikey": "NPIIWZCGVADPIE-OJVARPOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "3-hydroxy-15-dihydrolubimin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.66;1:17:15.03;1:18:13.75",
        "pkb": "1:16:-2.60;1:17:-3.15;1:18:-3.26",
        "smiles": "C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](CO)C[C@@H](O)[C@H](O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA110",
        "abstract_compound": null,
        "aliases": [
            "Name: GA110; gibberellin A110",
            "AraCyc: CPD-475",
            "BrachyCyc: CPD-475",
            "CornCyc: CPD-475",
            "MaizeCyc: CPD-475",
            "MetaCyc: CPD-475"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd24538",
        "inchikey": "SFGDEUSMQMGAFH-MJPABCAUSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "GA110",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.23;1:23:4.78;1:24:4.11",
        "pkb": "1:21:-2.71",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA97",
        "abstract_compound": null,
        "aliases": [
            "Name: GA97; gibberellin A97",
            "AraCyc: CPD-477",
            "BrachyCyc: CPD-477",
            "CornCyc: CPD-477",
            "MaizeCyc: CPD-477",
            "MetaCyc: CPD-477"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O6",
        "id": "cpd24539",
        "inchikey": "DBFXNHHIIKEXPP-JOJUGDBLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "GA97",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.23;1:23:4.68;1:24:4.01;1:26:19.33",
        "pkb": "1:21:-2.71;1:26:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydroquercetagetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroquercetagetin",
            "MetaCyc: CPD-4801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.52,
        "deltagerr": 3.63,
        "formula": "C15H12O8",
        "id": "cpd24540",
        "inchikey": "ZNBDQMJXQLCTLQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "2,3-dihydroquercetagetin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.12;1:17:9.72;1:18:7.88;1:19:13.55;1:20:9.07;1:22:12.77",
        "pkb": "1:16:-6.29;1:17:-6.30;1:18:-6.73;1:19:-6.58;1:20:-5.41;1:22:-4.05;1:23:-4.95",
        "smiles": "O=C1c2c(cc(O)c(O)c2O)OC(c2ccc(O)c(O)c2)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kanamycin X",
        "abstract_compound": null,
        "aliases": [
            "Name: Kanamycin X; kanamycin X",
            "KEGG: C20614",
            "MetaCyc: CPD-4824"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -40.25,
        "deltagerr": 2.16,
        "formula": "C18H38N3O12",
        "id": "cpd24541",
        "inchikey": "OHNBRQGGOHMIAP-NOAMYHISSA-Q",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "kanamycin X",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.63;1:19:13.06;1:27:12.06;1:32:14.75;1:33:13.53",
        "pkb": "1:10:-3.95;1:17:7.57;1:18:9.45;1:19:-3.63;1:27:-3.78;1:30:8.72;1:32:-3.68;1:33:-3.65",
        "smiles": "[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-2-methylpropanal-oxime",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2-Methylpropanal oxime; (Z)-2-methylpropanal-oxime; 2-Methylpropanal oxime; isobutanal oxime; isobutyraldehyde oxime; valox",
            "KEGG: C20315",
            "MetaCyc: CPD-4861",
            "PlantCyc: CPD-4861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.82,
        "deltagerr": 3.18,
        "formula": "C4H9NO",
        "id": "cpd24542",
        "inchikey": "SYJPAKDNFZLSMV-HYXAFXHYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "(Z)-2-methylpropanal-oxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:11.19",
        "pkb": "1:3:3.40",
        "smiles": "CC(C)/C=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxy-L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-L-valine; N-hydroxy-L-valine",
            "KEGG: C20313",
            "MetaCyc: CPD-4862",
            "PlantCyc: CPD-4862"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.24,
        "deltagerr": 0.66,
        "formula": "C5H10NO3",
        "id": "cpd24543",
        "inchikey": "PXEKBQAJOBYINU-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "N-hydroxy-L-valine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.66;1:9:15.71",
        "pkb": "1:4:4.64;1:9:-2.52",
        "smiles": "CC(C)[C@H](NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dihydroxy-L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dihydroxy-L-valine; N,N-dihydroxy-L-valine",
            "KEGG: C20314",
            "MetaCyc: CPD-4863",
            "PlantCyc: CPD-4863"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.84,
        "deltagerr": 1.23,
        "formula": "C5H10NO4",
        "id": "cpd24544",
        "inchikey": "VWRMUTKBDQWLAX-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "N,N-dihydroxy-L-valine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.98;1:9:15.07",
        "pkb": "1:4:-0.35;1:9:-2.67;1:10:-2.67",
        "smiles": "CC(C)[C@@H](C(=O)[O-])N(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-4893",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-4893",
            "AraCyc: CPD-4893",
            "CornCyc: CPD-4893",
            "MaizeCyc: CPD-4893",
            "MetaCyc: CPD-4893",
            "PlantCyc: CPD-4893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.08,
        "deltagerr": 4.27,
        "formula": "C10H16",
        "id": "cpd24545",
        "inchikey": "NDVASEGYNIMXJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "CPD-4893",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC2(C(C)C)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(1S)-alpha-thujene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1S)-alpha-thujene; (+)-alpha-thujene; (1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene; alpha-thujene",
            "MetaCyc: CPD-4894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.44,
        "deltagerr": 3.68,
        "formula": "C10H16",
        "id": "cpd24546",
        "inchikey": "KQAZVFVOEIRWHN-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-(1S)-alpha-thujene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@]2(C(C)C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-2-carene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-2-carene; (+)-delta2-carene; 3,7,7-trimethyl bicyclohept-2-ene",
            "MetaCyc: CPD-4901",
            "PlantCyc: CPD-4901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.02,
        "deltagerr": 2.52,
        "formula": "C10H16",
        "id": "cpd24547",
        "inchikey": "IBVJWOMJGCHRRW-BDAKNGLRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(+)-2-carene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@H]2[C@@H](CC1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-beta-ocimene",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-beta-ocimene; cis-beta-ocimene",
            "AraCyc: CPD-4903",
            "CornCyc: CPD-4903",
            "MaizeCyc: CPD-4903",
            "MetaCyc: CPD-4903",
            "PlantCyc: CPD-4903"
        ],
        "charge": 0,
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        "abbreviation": "CPD-5169",
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            "AraCyc: CPD-5169",
            "BrachyCyc: CPD-5169",
            "ChlamyCyc: CPD-5169",
            "CornCyc: CPD-5169",
            "MetaCyc: CPD-5169"
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        "source": "Primary Database"
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        "abbreviation": "CPD-5170",
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        "aliases": [
            "Name: CPD-5170",
            "AraCyc: CPD-5170",
            "BrachyCyc: CPD-5170",
            "ChlamyCyc: CPD-5170",
            "CornCyc: CPD-5170",
            "MetaCyc: CPD-5170"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "23,24-dihydrocucurbitacin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 23,24-dihydrocucurbitacin A",
            "MetaCyc: CPD-5204"
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        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 576.0,
        "name": "23,24-dihydrocucurbitacin A",
        "notes": [
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        "pka": "1:11:19.54;1:33:15.23;1:35:13.48;1:36:14.64;1:40:12.80",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "23,24-dihydrocucurbitacin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 23,24-dihydrocucurbitacin B",
            "MetaCyc: CPD-5205"
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        "mass": 560.0,
        "name": "23,24-dihydrocucurbitacin B",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "amphomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: amphomycin",
            "AraCyc: CPD-5221",
            "MetaCyc: CPD-5221"
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        "charge": -3,
        "comprised_of": null,
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        "mass": 1289.0,
        "name": "amphomycin",
        "notes": [
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        "pka": "1:65:11.81;1:68:12.83;1:69:10.82;1:76:3.41;1:78:2.96;1:80:4.23;1:91:3.78",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "PbS",
        "abstract_compound": null,
        "aliases": [
            "Name: PbS; galena; lead monosulfide; lead sulfide; lead(2+) sulfide; lead(II) sulfide; plumbous sulfide",
            "MetaCyc: CPD-527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "PbS",
        "id": "cpd24567",
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        "mass": 239.0,
        "name": "PbS",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "S=[PbH2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anglesite",
        "abstract_compound": null,
        "aliases": [
            "Name: Anglesite; PbSO4; anglesite; lead sulfate",
            "MetaCyc: CPD-530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "O4PbS",
        "id": "cpd24568",
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        "linked_compound": null,
        "mass": 303.258,
        "name": "Anglesite",
        "notes": [
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        "pka": "1:3:-3.03;1:4:1.90;2:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[PbH6+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin",
            "MetaCyc: CPD-5321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -299.18,
        "deltagerr": 9.56,
        "formula": "C36H50O10",
        "id": "cpd24569",
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        "linked_compound": null,
        "mass": 642.0,
        "name": "2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin",
        "notes": [
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            "EQ"
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        "pka": "1:42:14.99;1:43:12.94",
        "pkb": "1:37:-7.40;1:38:-6.69;1:39:-7.05;1:40:-6.22;1:41:-7.85;1:42:-2.81;1:43:-3.70",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-538",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-538",
            "MetaCyc: CPD-538"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -319.66,
        "deltagerr": 0.67,
        "formula": "C5H13N2O6P",
        "id": "cpd24570",
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        "mass": 228.0,
        "name": "CPD-538",
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        "pka": "1:9:2.37;1:10:1.63",
        "pkb": "1:6:10.09;1:7:9.28",
        "smiles": "[NH3+]CCOP(=O)([O-])OCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chloromercuribenzenesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chloromercuribenzenesulfonate; PCMBS; p-CMPSA; p-chloromercuribenzenesulfonate; p-chloromercuriphenyl sulphonate; p-chloromercuriphenyl sulphonic acid; p-chloromercuriphenylsulfonate; p-chloromercuriphenylsulphonate",
            "CornCyc: CPD-5401",
            "EcoCyc: CPD-5401",
            "MetaCyc: CPD-5401",
            "PlantCyc: CPD-5401",
            "SoyCyc: CPD-5401"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd24571",
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        "linked_compound": null,
        "mass": 394.0,
        "name": "4-chloromercuribenzenesulfonate",
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        "pka": "1:9:-2.64",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1ccc([Hg]Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,7-trihydroxy-4'-methoxyisoflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,7-trihydroxy-4'-methoxyisoflavanone",
            "AraCyc: CPD-5421",
            "CornCyc: CPD-5421",
            "MetaCyc: CPD-5421",
            "PlantCyc: CPD-5421",
            "PoplarCyc: CPD-5421"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.4,
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        "mass": 302.0,
        "name": "2,5,7-trihydroxy-4'-methoxyisoflavanone",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "6-benzylamino-2-[2-hydroxyethylamino]-9-methylpurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-benzylamino-2-[2-hydroxyethylamino]-9-methylpurine; olomoucine",
            "MetaCyc: CPD-5442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.28,
        "deltagerr": 3.05,
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        "mass": 298.0,
        "name": "6-benzylamino-2-[2-hydroxyethylamino]-9-methylpurine",
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        "pkb": "1:16:-8.59;1:17:-7.64;1:18:0.54;1:19:5.31;1:20:-5.76;1:22:-2.54",
        "smiles": "Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-methoxy-4-pyridyl)-N'-phenylurea",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-methoxy-4-pyridyl)-N'-phenylurea; methoxy-PU",
            "CornCyc: CPD-5482",
            "MetaCyc: CPD-5482",
            "PlantCyc: CPD-5482"
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        "mass": 243.0,
        "name": "N-(2-methoxy-4-pyridyl)-N'-phenylurea",
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        ],
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        "smiles": "COc1cc(NC(=O)Nc2ccccc2)ccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "F-PU",
        "abstract_compound": null,
        "aliases": [
            "Name: F-PU; N-(2-chloro-4-pyridyl)-N'-5-fluoro-phenylurea",
            "CornCyc: CPD-5483",
            "MetaCyc: CPD-5483",
            "PlantCyc: CPD-5483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.5,
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        "mass": 265.0,
        "name": "F-PU",
        "notes": [
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            "EQU"
        ],
        "pka": "1:16:17.86;1:17:11.06",
        "pkb": "1:15:1.58;1:18:-7.24",
        "smiles": "O=C(Nc1cccc(F)c1)Nc1ccnc(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(N-isopent-2-enyl-N-methylamino)-purine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(N-isopent-2-enyl-N-methylamino)-purine; me-iP",
            "CornCyc: CPD-5484",
            "MetaCyc: CPD-5484",
            "PlantCyc: CPD-5484"
        ],
        "charge": 0,
        "comprised_of": null,
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        "id": "cpd24576",
        "inchikey": "ARJBIAHZHYEFJG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "6-(N-isopent-2-enyl-N-methylamino)-purine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.53",
        "pkb": "1:13:2.87;1:14:-1.09",
        "smiles": "CC(C)=CCC(C)c1ncnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin-3-O-glucoside-7-O-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin-3-O-glucoside-7-O-rhamnoside",
            "AraCyc: CPD-5521",
            "DF_Athaliana: CPD-5521",
            "MetaCyc: CPD-5521",
            "PlantCyc: CPD-5521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -466.51,
        "deltagerr": 4.44,
        "formula": "C27H30O16",
        "id": "cpd24577",
        "inchikey": "OTUCXMIQUNROBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.0,
        "name": "quercetin-3-O-glucoside-7-O-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:8.57;1:30:11.70;1:31:7.08;1:33:13.21;1:35:13.93;1:36:14.80;1:37:12.17;1:38:12.60",
        "pkb": "1:29:-6.74;1:30:-6.32;1:31:-6.45;1:33:-3.65;1:35:-3.68;1:36:-3.68;1:37:-3.95;1:38:-3.95",
        "smiles": "CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-beta-[beta-D-glucopyranosyl(1->6)D-glucopyranoside]-7-O-alpha-L-rhamnopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-beta-[beta-D-glucopyranosyl(1->6)D-glucopyranoside]-7-O-alpha-L-rhamnopyranoside; quercetin-3-O-[glucosyl(1->6)glucoside]-7-O-rhamnoside",
            "MetaCyc: CPD-5522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -624.99,
        "deltagerr": 5.76,
        "formula": "C33H40O21",
        "id": "cpd24578",
        "inchikey": "UVTUVMGAQABOCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.0,
        "name": "quercetin 3-O-beta-[beta-D-glucopyranosyl(1->6)D-glucopyranoside]-7-O-alpha-L-rhamnopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:8.57;1:36:11.63;1:37:7.08;1:43:13.65;1:44:14.22;1:45:12.82;1:46:12.07;1:47:12.42",
        "pkb": "1:35:-6.74;1:36:-6.32;1:37:-6.45;1:43:-3.68;1:44:-3.68;1:45:-3.95;1:46:-3.95;1:47:-3.95",
        "smiles": "CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-vinylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-vinylpyridine",
            "MetaCyc: CPD-5542",
            "PlantCyc: CPD-5542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.48,
        "deltagerr": 0.86,
        "formula": "C7H7N",
        "id": "cpd24579",
        "inchikey": "KFDVPJUYSDEJTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "4-vinylpyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:5.46",
        "smiles": "C=Cc1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-557",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-557",
            "BrachyCyc: CPD-557",
            "MetaCyc: CPD-557",
            "PoplarCyc: CPD-557",
            "SoyCyc: CPD-557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H33N9O14P2R2",
        "id": "cpd24580",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-557",
        "notes": [
            "GC"
        ],
        "pka": "1:37:1.85;1:39:2.28",
        "pkb": "1:22:7.29;1:24:10.59;1:25:-1.41;1:26:4.93;1:27:-7.46;1:28:-0.80",
        "smiles": "*[NH2+][C@@H](CCCNC(=[NH2+])NC1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-monomethylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-monomethylethanolamine",
            "AraCyc: CPD-5601",
            "CornCyc: CPD-5601",
            "EcoCyc: CPD-5601",
            "MetaCyc: CPD-5601",
            "PlantCyc: CPD-5601"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 57.78,
        "deltagerr": 1.1,
        "formula": "C3H10NO",
        "id": "cpd24581",
        "inchikey": "OPKOKAMJFNKNAS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "N-monomethylethanolamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.60",
        "pkb": "1:4:9.81;1:5:-2.54",
        "smiles": "C[NH2+]CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-dimethylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-dimethylethanolamine",
            "AraCyc: CPD-5602",
            "CornCyc: CPD-5602",
            "EcoCyc: CPD-5602",
            "MetaCyc: CPD-5602",
            "PlantCyc: CPD-5602"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -30.06,
        "deltagerr": 1.21,
        "formula": "C4H12NO",
        "id": "cpd24582",
        "inchikey": "UEEJHVSXFDXPFK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "N-dimethylethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:15.59",
        "pkb": "1:5:9.03;1:6:-2.54",
        "smiles": "C[NH+](C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trimethylaminoacetone",
        "abstract_compound": null,
        "aliases": [
            "Name: trimethylaminoacetone",
            "MetaCyc: CPD-5621"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 20.02,
        "deltagerr": 1.99,
        "formula": "C6H14NO",
        "id": "cpd24583",
        "inchikey": "LFWNPKYGVKNNAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "trimethylaminoacetone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.77",
        "pkb": "1:8:-8.48",
        "smiles": "CC(=O)C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-mercaptodesthiobiotin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-mercaptodesthiobiotin; 9-mercaptodethiobiotin",
            "AraCyc: CPD-5662",
            "BrachyCyc: CPD-5662",
            "ChlamyCyc: CPD-5662",
            "EcoCyc: CPD-5662",
            "MetaCyc: CPD-5662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.78,
        "deltagerr": 1.61,
        "formula": "C10H17N2O3S",
        "id": "cpd24584",
        "inchikey": "ZARFDBYKHCOTRH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "9-mercaptodesthiobiotin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.89;1:14:4.50;1:16:10.03",
        "pkb": "1:15:-1.82",
        "smiles": "O=C([O-])CCCCCC1NC(=O)NC1CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-acetyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-acetyl-L-lysine; epsilon-N-acetyl-L-lysine",
            "AraCyc: CPD-567",
            "BrachyCyc: CPD-567",
            "CornCyc: CPD-567",
            "MaizeCyc: CPD-567",
            "MetaCyc: CPD-567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.09,
        "deltagerr": 0.68,
        "formula": "C8H16N2O3",
        "id": "cpd24585",
        "inchikey": "DTERQYGMUDWYAZ-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "N6-acetyl-L-lysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.01;1:13:2.43",
        "pkb": "1:9:9.53;1:11:-1.42",
        "smiles": "CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,L-malic semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-malic semialdehyde",
            "BrachyCyc: CPD-5682",
            "MaizeCyc: CPD-5682",
            "MetaCyc: CPD-5682",
            "RiceCyc: CPD-5682",
            "SorghumCyc: CPD-5682"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.88,
        "deltagerr": 0.23,
        "formula": "C4H5O4",
        "id": "cpd24586",
        "inchikey": "QWHDXIUUXWGQME-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "D,L-malic semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.65;1:8:3.82",
        "pkb": "1:5:-7.59;1:6:-3.51",
        "smiles": "O=CC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acidomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: acidomycin",
            "AraCyc: CPD-5683",
            "MetaCyc: CPD-5683",
            "PlantCyc: CPD-5683"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.48,
        "deltagerr": 1.14,
        "formula": "C9H14NO3S",
        "id": "cpd24587",
        "inchikey": "CSOJYIADHHNGRM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "acidomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:12.02;1:12:4.45",
        "pkb": "1:11:-4.12",
        "smiles": "O=C([O-])CCCCCC1NC(=O)CS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-571",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-571",
            "AraCyc: CPD-571",
            "BrachyCyc: CPD-571",
            "MetaCyc: CPD-571",
            "SoyCyc: CPD-571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H30NO2R",
        "id": "cpd24588",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-571",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.45;1:17:15.46",
        "pkb": "1:17:-2.54;1:18:-1.31",
        "smiles": "*CCCCCCCCCCCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-mercaptoadenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-mercaptoadenine; 2-thioadenine",
            "MetaCyc: CPD-5722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.78,
        "deltagerr": 3.78,
        "formula": "C5H5N5S",
        "id": "cpd24589",
        "inchikey": "NIWFQWFNIQNBFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2-mercaptoadenine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.83;1:11:6.04",
        "pkb": "1:7:-1.69;1:9:4.03;1:10:-7.10",
        "smiles": "NC1=[NH+]C([S-])=NC2=NC=NC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thioadenine S-methylether",
        "abstract_compound": null,
        "aliases": [
            "Name: thioadenine S-methylether",
            "MetaCyc: CPD-5723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.0,
        "deltagerr": 2.81,
        "formula": "C6H7N5S",
        "id": "cpd24590",
        "inchikey": "AEADVYOMMKWSGT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "thioadenine S-methylether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:15.62;1:7:18.68",
        "pkb": "1:8:-1.56;1:10:3.91;1:11:-7.16",
        "smiles": "CSC1=NC2=NC=NC2C(N)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thioguanine S-methylether",
        "abstract_compound": null,
        "aliases": [
            "Name: thioguanine S-methylether",
            "MetaCyc: CPD-5724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.0,
        "deltagerr": 2.81,
        "formula": "C6H7N5S",
        "id": "cpd24591",
        "inchikey": "PJRFTQDYQKFUCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "thioguanine S-methylether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:13.07;1:7:17.98",
        "pkb": "1:10:4.82;1:11:-4.93",
        "smiles": "CSC1=NC(N)=NC2=NC=NC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-5727",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: CPD-5727",
            "ChlamyCyc: CPD-5727",
            "CornCyc: CPD-5727",
            "MetaCyc: CPD-5727",
            "PlantCyc: CPD-5727"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H26N8O8R",
        "id": "cpd24592",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-5727",
        "notes": [
            "GC"
        ],
        "pka": "1:26:16.95;1:28:13.34;1:29:15.56;1:31:7.22;1:39:2.82;1:41:3.63",
        "pkb": "1:26:-1.68;1:36:-0.92",
        "smiles": "*C(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(N2C=[N+]3c4c(nc(N)[nH]c4=O)NCC3C2)cc1)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TTFA",
        "abstract_compound": null,
        "aliases": [
            "Name: TTFA; thenoyl trifluoro acetone",
            "MetaCyc: CPD-5743",
            "PlantCyc: CPD-5743",
            "SoyCyc: CPD-5743"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H4F3O2S",
        "id": "cpd24593",
        "inchikey": "UGHMGUXSEYFBLC-DAXSKMNVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "TTFA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:4.61",
        "pkb": "1:12:-7.88;1:13:-7.34",
        "smiles": "O=C(/C=C(\\[O-])C(F)(F)F)c1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "antimycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: antimycin A",
            "MetaCyc: CPD-5744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H40N2O9",
        "id": "cpd24594",
        "inchikey": "UIFFUZWRFRDZJC-RBVQMQRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "antimycin A",
        "notes": [
            "GC"
        ],
        "pka": "1:29:16.24;1:30:15.42;1:33:7.51",
        "pkb": "1:31:-4.63;1:32:-6.75;1:33:-6.46;1:34:-1.87;1:35:-7.28;1:36:-7.88",
        "smiles": "CCCCCCC1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-576",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-576",
            "MetaCyc: CPD-576"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4NO5R",
        "id": "cpd24595",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-576",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.65;1:9:4.73;1:11:2.92",
        "pkb": "1:7:1.85",
        "smiles": "*C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prenyl-P-P-GlcNAc-ManNAc-P-Gro",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-[(2R)-glycerophospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Gro-P-ManNAc-GlcNAc-PP-undecaprenol; prenyl-P-P-GlcNAc-ManNAc-P-Gro",
            "MetaCyc: CPD-5802"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -729.42,
        "deltagerr": 6.64,
        "formula": "C74H122N2O22P3",
        "id": "cpd24596",
        "inchikey": "VALAJJHDWQFMQN-ZSZZJKOGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1486.0,
        "name": "prenyl-P-P-GlcNAc-ManNAc-P-Gro",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:75:11.95;1:76:12.45;1:82:13.98;1:83:13.04;1:84:13.48;1:86:1.48;1:88:3.19;1:89:2.07",
        "pkb": "1:82:-3.39;1:83:-3.53;1:84:-3.54",
        "smiles": "CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)CO)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-PAPA-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: p-PAPA-Glc; p-aminobenzoate-beta-D-glucopyranosyl ester",
            "AraCyc: CPD-5804",
            "ChlamyCyc: CPD-5804",
            "MetaCyc: CPD-5804",
            "PlantCyc: CPD-5804",
            "PoplarCyc: CPD-5804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.31,
        "deltagerr": 0.88,
        "formula": "C13H17NO7",
        "id": "cpd24597",
        "inchikey": "DZWLQKNUQNGEPR-HMUNZLOLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "p-PAPA-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.03;1:16:13.19;1:17:14.42;1:18:12.20",
        "pkb": "1:14:2.57;1:15:-2.98;1:16:-3.65;1:17:-3.68;1:18:-3.96;1:19:-8.30;1:20:-4.47",
        "smiles": "Nc1ccc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxy-5,6,7,8-tetrahydrobiopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-4a-hydroxy-tetrahydrobiopterin; (6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin; 4a-hydroxy-5,6,7,8-tetrahydrobiopterin; 4a-hydroxy-tetrahydropterin; 4alpha-hydroxy-5,6,7,8-tetrahydrobiopterin; 4alpha-hydroxy-tetrahydrobiopterin; 4alpha-hydroxy-tetrahydropterin; 6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4alpha-hydroxypterin",
            "AraCyc: CPD-5881",
            "BrachyCyc: CPD-5881",
            "ChlamyCyc: CPD-5881",
            "CornCyc: CPD-5881",
            "MetaCyc: CPD-5881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.82,
        "deltagerr": 3.62,
        "formula": "C9H15N5O4",
        "id": "cpd24598",
        "inchikey": "KJKIEFUPAPPGBC-XXKOCQOQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "4alpha-hydroxy-5,6,7,8-tetrahydrobiopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.38;1:11:19.72;1:15:15.37;1:16:13.54;1:18:9.81",
        "pkb": "1:13:2.79;1:14:0.40;1:15:-3.03;1:16:-3.42;1:18:-5.07",
        "smiles": "C[C@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)[C@]2(O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate; 13(S)-HPOT; 13(S)-HpOTrE",
            "AraCyc: CPD-59",
            "BrachyCyc: CPD-59",
            "CornCyc: CPD-59",
            "MaizeCyc: CPD-59",
            "MetaCyc: CPD-59"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.81,
        "deltagerr": 1.77,
        "formula": "C18H29O4",
        "id": "cpd24599",
        "inchikey": "UKAYSZOBJMGOTG-NVZNDERGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.99;1:21:11.69",
        "pkb": "1:21:-4.24;1:22:-5.12",
        "smiles": "CCC/C=C\\[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-phenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-hydroxy-3-phenylpropanoate; (R)-3-(phenyl)lactate; (R)-phenyllactate",
            "MetaCyc: CPD-5921"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.8,
        "deltagerr": 0.6,
        "formula": "C9H9O3",
        "id": "cpd24600",
        "inchikey": "VOXXWSYKYCBWHO-MRVPVSSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "(R)-phenyllactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.19;1:12:4.02",
        "pkb": "1:10:-3.84",
        "smiles": "O=C([O-])[C@H](O)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-7-iso-JA",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-7-iso-JA; (-)-7-iso-jasmonate; (3S,7R)-(-)-7-iso-jasmonate",
            "MetaCyc: CPD-5941"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 80.38,
        "deltagerr": 1.75,
        "formula": "C12H17O3",
        "id": "cpd24601",
        "inchikey": "ZNJFBWYDHIGLCU-RWCMCFKCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "(-)-7-iso-JA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.71",
        "pkb": "1:13:-7.42",
        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-jasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-jasmonate; (3S,7S) (+)-jasmonate",
            "AraCyc: CPD-5943",
            "MetaCyc: CPD-5943",
            "PlantCyc: CPD-5943"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 80.38,
        "deltagerr": 1.75,
        "formula": "C12H17O3",
        "id": "cpd24602",
        "inchikey": "ZNJFBWYDHIGLCU-CMIOBCHKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "(+)-jasmonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.71",
        "pkb": "1:13:-7.42",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylquinoline; quinaldine",
            "MetaCyc: CPD-5944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.41,
        "deltagerr": 1.08,
        "formula": "C10H9N",
        "id": "cpd24603",
        "inchikey": "SMUQFGGVLNAIOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "2-methylquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:5.15",
        "smiles": "Cc1ccc2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2Fe-2S",
        "abstract_compound": null,
        "aliases": [
            "Name: 2Fe-2S; 2Fe-2S center; 2Fe-2S cluster; Fe2S2; Fe2S2 iron-sulfur center; Fe2S2 iron-sulfur cluster; [2Fe-2S]; [2Fe-2S] iron-sulfur cluster; iron-sulfur center",
            "EcoCyc: CPD-6",
            "MetaCyc: CPD-6",
            "PlantCyc: CPD-6",
            "SoyCyc: CPD-6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2R4S6",
        "id": "cpd24604",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "2Fe-2S",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*S[Fe]1(S*)S[Fe](S*)(S*)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-formyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-formyl-L-glutamate",
            "BiGG: Nforglu",
            "MetaCyc: CPD-600"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -116.39,
        "deltagerr": 1.32,
        "formula": "C6H7NO5",
        "id": "cpd24605",
        "inchikey": "ADZLWSMFHHHOBV-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "N-formyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.54;1:10:4.17;1:12:3.30",
        "pkb": "1:8:-1.44",
        "smiles": "O=CN[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ribose",
            "BrachyCyc: CPD-6001",
            "EcoCyc: CPD-6001",
            "MetaCyc: CPD-6001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.9,
        "deltagerr": 0.31,
        "formula": "C5H10O5",
        "id": "cpd24606",
        "inchikey": "HMFHBZSHGGEWLO-FCAWWPLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-ribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.86;1:7:12.90;1:8:14.15;1:9:11.31",
        "pkb": "1:6:-2.98;1:7:-3.68;1:8:-3.94;1:9:-4.39;1:10:-4.39",
        "smiles": "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-beta-D-glucopyranosyl-D-mannitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-beta-D-glucopyranosyl-D-mannitol; GPM; isomalt",
            "BrachyCyc: CPD-6021",
            "MetaCyc: CPD-6021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.09,
        "deltagerr": 0.55,
        "formula": "C12H24O11",
        "id": "cpd24607",
        "inchikey": "SERLAGPUMNYUCK-DCUALPFSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "1-O-beta-D-glucopyranosyl-D-mannitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.95;1:15:15.45;1:16:13.55;1:17:13.10;1:18:14.12;1:19:12.62;1:20:14.55;1:21:12.06",
        "pkb": "1:14:-2.98;1:15:-3.52;1:16:-3.52;1:17:-3.64;1:18:-3.64;1:19:-3.65;1:20:-3.68;1:21:-3.95",
        "smiles": "OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-fluorodeoxyuridine monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxy-5-fluoro-uridine 5'-monophosphate; 2-fluoro-2-deoxy-uridine 5'-monophosphate; 5-fluorodeoxyuridine monophosphate; F-dUMP; fluorodeoxyuridylate",
            "MetaCyc: CPD-6061",
            "SoyCyc: CPD-6061"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -283.63,
        "deltagerr": 1.46,
        "formula": "C9H10FN2O8P",
        "id": "cpd24608",
        "inchikey": "HFEKDTCAMMOLQP-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "5-fluorodeoxyuridine monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.09;1:13:14.01;1:17:1.23;1:18:6.25",
        "pkb": "1:13:-3.24;1:14:-7.82;1:20:-4.31",
        "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-608",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-608",
            "MetaCyc: CPD-608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12N5O8PR",
        "id": "cpd24609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-608",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.54;1:18:13.98;1:19:12.46;1:20:1.09",
        "pkb": "1:12:-6.38;1:13:3.94;1:14:-7.80;1:15:-1.05;1:18:-3.67;1:19:-3.85;1:24:-5.00",
        "smiles": "*C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3-aminopropyl)-4-aminobutanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3-aminopropyl)-4-aminobutanal; 3-aminopropyl-4-aminobutyraldehyde",
            "BrachyCyc: CPD-6121",
            "ChlamyCyc: CPD-6121",
            "CornCyc: CPD-6121",
            "MaizeCyc: CPD-6121",
            "MetaCyc: CPD-6121"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 146.55,
        "deltagerr": 1.27,
        "formula": "C7H18N2O",
        "id": "cpd24610",
        "inchikey": "JNZUMEMWAPJNLC-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "1-(3-aminopropyl)-4-aminobutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.54",
        "pkb": "1:8:8.05;1:9:10.30;1:10:-7.03",
        "smiles": "[NH3+]CCC[NH2+]CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-diazabicyclononane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-diazabicyclononane",
            "BrachyCyc: CPD-6122",
            "ChlamyCyc: CPD-6122",
            "CornCyc: CPD-6122",
            "MaizeCyc: CPD-6122",
            "MetaCyc: CPD-6122"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 40.26,
        "deltagerr": 2.07,
        "formula": "C7H15N2",
        "id": "cpd24611",
        "inchikey": "IHGJZNUBLMAEGL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "1,5-diazabicyclononane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:5.09;1:9:8.69",
        "smiles": "C1CNC2CCC[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3-aminopropyl)-pyrrolinium",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3-aminopropyl)-pyrrolinium",
            "BrachyCyc: CPD-6123",
            "ChlamyCyc: CPD-6123",
            "CornCyc: CPD-6123",
            "MaizeCyc: CPD-6123",
            "MetaCyc: CPD-6123"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 177.57,
        "deltagerr": 1.63,
        "formula": "C7H16N2",
        "id": "cpd24612",
        "inchikey": "IWGWVCORJJKREY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "1-(3-aminopropyl)-pyrrolinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:10.03",
        "smiles": "[NH3+]CCC[N+]1=CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoate; 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate",
            "MetaCyc: CPD-613"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.3,
        "deltagerr": 0.94,
        "formula": "C12H9O4",
        "id": "cpd24613",
        "inchikey": "RDRDHXDYMGUCKE-KXBBGWRGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.64;1:15:3.25",
        "pkb": "1:13:-7.30;1:14:-6.12",
        "smiles": "O=C([O-])/C(O)=C/C=C/C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-beta-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-beta-alanine",
            "AraCyc: CPD-6141",
            "BrachyCyc: CPD-6141",
            "CornCyc: CPD-6141",
            "MaizeCyc: CPD-6141",
            "MetaCyc: CPD-6141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.49,
        "deltagerr": 1.06,
        "formula": "C4H9NO2",
        "id": "cpd24614",
        "inchikey": "VDIPNVCWMXZNFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "N-methyl-beta-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.95",
        "pkb": "1:5:10.27",
        "smiles": "C[NH2+]CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dimethyl-beta-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-dimethyl-beta-alanine",
            "AraCyc: CPD-6142",
            "BrachyCyc: CPD-6142",
            "CornCyc: CPD-6142",
            "MetaCyc: CPD-6142",
            "PlantCyc: CPD-6142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.66,
        "deltagerr": 1.21,
        "formula": "C5H11NO2",
        "id": "cpd24615",
        "inchikey": "JMOXSQYGVIXBBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "N,N-dimethyl-beta-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.94",
        "pkb": "1:6:9.42",
        "smiles": "C[NH+](C)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-topolin",
        "abstract_compound": null,
        "aliases": [
            "Name: o-topolin",
            "CornCyc: CPD-6161",
            "MetaCyc: CPD-6161",
            "PlantCyc: CPD-6161"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.93,
        "deltagerr": 2.67,
        "formula": "C12H14N5O",
        "id": "cpd24616",
        "inchikey": "IDKDLXDWOYHNGL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "o-topolin",
        "notes": [
            "GC"
        ],
        "pka": "1:15:17.35;1:18:9.23",
        "pkb": "1:13:-6.18;1:14:-7.58;1:15:-7.75;1:16:6.76;1:17:1.36;1:18:-6.03",
        "smiles": "Oc1ccccc1CNc1[nH+]cnc2c1NCN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-topolin",
        "abstract_compound": null,
        "aliases": [
            "Name: p-topolin",
            "MetaCyc: CPD-6162"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.93,
        "deltagerr": 2.67,
        "formula": "C12H14N5O",
        "id": "cpd24617",
        "inchikey": "PYCVMXJTRFADRI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "p-topolin",
        "notes": [
            "GC"
        ],
        "pka": "1:15:17.35;1:18:9.49",
        "pkb": "1:13:-6.02;1:14:-7.58;1:15:-7.75;1:16:6.77;1:17:1.36;1:18:-5.96",
        "smiles": "Oc1ccc(CNc2[nH+]cnc3c2NCN3)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trioxoheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trioxoheptanoate",
            "MetaCyc: CPD-617"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.42,
        "deltagerr": 1.09,
        "formula": "C7H7O5",
        "id": "cpd24618",
        "inchikey": "VAKFRAZWNDUNDE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "2,4,6-trioxoheptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:8.73;1:3:12.28;1:11:2.85",
        "pkb": "1:8:-7.22;1:9:-8.20;1:10:-9.98",
        "smiles": "CC(=O)CC(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA38",
        "abstract_compound": null,
        "aliases": [
            "Name: GA38; gibberellin A38",
            "AraCyc: CPD-6203",
            "BrachyCyc: CPD-6203",
            "CornCyc: CPD-6203",
            "MaizeCyc: CPD-6203",
            "MetaCyc: CPD-6203"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25O6",
        "id": "cpd24619",
        "inchikey": "GAQSCLQIDHHPEE-BGACTFDASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "GA38",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.45;1:23:4.25;1:25:19.33",
        "pkb": "1:21:-3.04;1:24:-7.14;1:25:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate; (2S,3S)-2-methylcitrate",
            "EcoCyc: CPD-622",
            "MetaCyc: CPD-622",
            "iAbaylyiv4: CPD-622"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -208.78,
        "deltagerr": 0.53,
        "formula": "C7H7O7",
        "id": "cpd24620",
        "inchikey": "YNOXCRMFGMSKIJ-NFNCENRGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.50;1:11:4.79;1:13:3.18;1:14:13.73",
        "pkb": "1:14:-4.26",
        "smiles": "C[C@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA13",
        "abstract_compound": null,
        "aliases": [
            "Name: GA13; gibberellin A13",
            "AraCyc: CPD-6221",
            "CornCyc: CPD-6221",
            "MetaCyc: CPD-6221",
            "PlantCyc: CPD-6221",
            "PoplarCyc: CPD-6221"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23O7",
        "id": "cpd24621",
        "inchikey": "UYRCHWLYXIQJKK-HMRRIYTKSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "GA13",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.72;1:23:4.74;1:24:3.66;1:26:4.20",
        "pkb": "1:21:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)[O-])CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA43",
        "abstract_compound": null,
        "aliases": [
            "Name: GA43; gibberellin A43",
            "DF_Athaliana: CPD-6222",
            "MetaCyc: CPD-6222"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23O8",
        "id": "cpd24622",
        "inchikey": "FQTLNSKVFLETSS-CSOCUSCISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "GA43",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.17;1:22:13.64;1:23:4.66;1:25:3.58;1:27:4.12",
        "pkb": "1:21:-3.18;1:22:-3.45",
        "smiles": "C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]1(C(=O)[O-])C[C@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA46",
        "abstract_compound": null,
        "aliases": [
            "Name: GA46; gibberellin A46",
            "DF_Athaliana: CPD-6223",
            "MetaCyc: CPD-6223"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23O7",
        "id": "cpd24623",
        "inchikey": "FDSHYIREUMEWEX-UZMKBTEQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "GA46",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.24;1:22:4.75;1:24:4.21;1:26:3.67",
        "pkb": "1:21:-2.72",
        "smiles": "C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]1(C(=O)[O-])C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA28",
        "abstract_compound": null,
        "aliases": [
            "Name: GA28; gibberellin A28",
            "DF_Athaliana: CPD-6225",
            "MetaCyc: CPD-6225",
            "PlantCyc: CPD-6225"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23O8",
        "id": "cpd24624",
        "inchikey": "YPZCOEDTKIYBEB-ZVBXRXONSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "GA28",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.72;1:22:4.66;1:24:3.58;1:26:4.12;1:28:19.33",
        "pkb": "1:21:-3.04;1:28:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)[O-])CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2betaOH)-GA28",
        "abstract_compound": null,
        "aliases": [
            "Name: (2betaOH)-GA28; (2betaOH)-gibberellin 28; (2betaOH)-gibberellin28",
            "DF_Athaliana: CPD-6226",
            "MetaCyc: CPD-6226",
            "PlantCyc: CPD-6226"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H23O9",
        "id": "cpd24625",
        "inchikey": "DYVHOWCHNAWQBM-YBBILEQGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "(2betaOH)-GA28",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.17;1:22:13.64;1:23:4.58;1:25:3.51;1:27:4.04;1:29:19.33",
        "pkb": "1:21:-3.18;1:22:-3.45;1:29:-0.90",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)[O-])C[C@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-624",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-624",
            "MetaCyc: CPD-624"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14NO12PR",
        "id": "cpd24626",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-624",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.72;1:14:14.13;1:15:12.91;1:16:2.62;1:18:11.11;1:19:1.27;1:21:6.60",
        "pkb": "1:12:1.86;1:13:-3.10;1:14:-3.54;1:15:-3.63;1:18:-5.17",
        "smiles": "*C(=O)NC1[C@@H](O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-6242",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-6242",
            "MetaCyc: CPD-6242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H20N2O7R2",
        "id": "cpd24627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-6242",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.80;1:17:14.87;1:19:12.93;1:20:14.19",
        "pkb": "1:14:4.66;1:17:-2.98;1:18:-1.57;1:19:-3.63;1:20:-3.52;1:21:-7.05;1:22:-4.58",
        "smiles": "*C(=O)[C@@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CN1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-6262",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-6262",
            "AraCyc: CPD-6262",
            "BrachyCyc: CPD-6262",
            "ChlamyCyc: CPD-6262",
            "CornCyc: CPD-6262",
            "MetaCyc: CPD-6262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9N2O3RS",
        "id": "cpd24628",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-6262",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.68;1:9:3.09",
        "pkb": "1:6:8.14;1:10:-5.17",
        "smiles": "*SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-P-tosyl-L-lysinechloromethyl ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-P-tosyl-L-lysinechloromethyl ketone",
            "MetaCyc: CPD-6302",
            "PlantCyc: CPD-6302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H20ClNO3S",
        "id": "cpd24629",
        "inchikey": "TYQCGWOGNUOQAR-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "N-P-tosyl-L-lysinechloromethyl ketone",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.48;1:16:10.17",
        "pkb": "1:17:-8.03",
        "smiles": "Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)CCl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[procollagen] trans 4-hyroxy-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-6321; [procollagen] trans 4-hyroxy-L-proline; [procollagen]-4-hyroxy-L-proline; procollagen-4-hyroxy-L-proline",
            "AraCyc: CPD-6321",
            "BrachyCyc: CPD-6321",
            "ChlamyCyc: CPD-6321",
            "CornCyc: CPD-6321",
            "MetaCyc: CPD-6321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO2R2",
        "id": "cpd24630",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[procollagen] trans 4-hyroxy-L-proline",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.87",
        "pkb": "1:6:4.29;1:7:-7.71;1:8:-2.86",
        "smiles": "*C(=O)[C@@H]1CC(O)CN1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GASSH",
        "abstract_compound": null,
        "aliases": [
            "Name: GASSH; glutathione amide perthiol",
            "MetaCyc: CPD-6403"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18N4O5S2",
        "id": "cpd24631",
        "inchikey": "BGNRTMCCDBRFLL-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "GASSH",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.91;1:13:12.50;1:14:13.07;1:19:1.76;1:20:9.69",
        "pkb": "1:11:9.07;1:16:-1.83",
        "smiles": "NC(=O)CNC(=O)[C@H](CSS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-7-methoxy-1,4-benzoxazin-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-7-methoxy-1,4-benzoxazin-3-one; HMBOA",
            "MetaCyc: CPD-6404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.13,
        "deltagerr": 1.58,
        "formula": "C9H9NO4",
        "id": "cpd24632",
        "inchikey": "NDEPTLCFICMYLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2-hydroxy-7-methoxy-1,4-benzoxazin-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.03;1:12:10.06",
        "pkb": "1:12:-4.94;1:13:-4.64;1:14:-5.30",
        "smiles": "COc1ccc2c(c1)OC(O)C(=O)N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzoxazin-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoxazin-3-one",
            "MetaCyc: CPD-6405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.28,
        "deltagerr": 1.02,
        "formula": "C8H7NO2",
        "id": "cpd24633",
        "inchikey": "QRCGFTXRXYMJOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "benzoxazin-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.63",
        "pkb": "1:10:-8.96;1:11:-4.93",
        "smiles": "O=C1COc2ccccc2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate; L-threo-3-phenylserine; L-threo-beta-phenylserine; L-threo-phenylserine",
            "EcoCyc: CPD-644",
            "MetaCyc: CPD-644"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.62,
        "deltagerr": 0.63,
        "formula": "C9H11NO3",
        "id": "cpd24634",
        "inchikey": "VHVGNTVUSQUXPS-YUMQZZPRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.91;1:12:2.16",
        "pkb": "1:10:8.88;1:11:-3.40",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl benzoate; methyl benzoate; methylbenzoate",
            "AraCyc: CPD-6441",
            "CornCyc: CPD-6441",
            "KEGG: C20645",
            "MetaCyc: CPD-6441",
            "PlantCyc: CPD-6441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.57,
        "deltagerr": 0.74,
        "formula": "C8H8O2",
        "id": "cpd24635",
        "inchikey": "QPJVMBTYPHYUOC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "methylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.88",
        "smiles": "COC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxy-2-butanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-2-butanone; tetrolose",
            "MetaCyc: CPD-6485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.43,
        "deltagerr": 0.19,
        "formula": "C4H8O3",
        "id": "cpd24636",
        "inchikey": "SEYLPRWNVFCVRQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "3,4-dihydroxy-2-butanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.75;1:5:15.44;1:7:12.65",
        "pkb": "1:5:-3.01;1:6:-7.92;1:7:-3.83",
        "smiles": "CC(=O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-hydroxy-7-methoxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-hydroxy-7-methoxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose; HMDBOA-Glc; HMDBOA-glucoside",
            "MetaCyc: CPD-6561",
            "PlantCyc: CPD-6561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.12,
        "deltagerr": 2.0,
        "formula": "C16H21NO10",
        "id": "cpd24637",
        "inchikey": "UOASSFRPBORTCT-JEBCWQFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.0,
        "name": "2-(2-hydroxy-7-methoxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.03;1:19:14.42;1:20:13.20;1:21:12.21",
        "pkb": "1:18:-2.98;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:23:-5.09;1:25:-5.66;1:26:-4.05;1:27:-4.63",
        "smiles": "COc1ccc2c(c1)OC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside; DIMBOA-Glc; DIMBOA-beta-D-glucoside",
            "BrachyCyc: CPD-6562",
            "ChlamyCyc: CPD-6562",
            "CornCyc: CPD-6562",
            "EcoCyc: CPD-6562",
            "MetaCyc: CPD-6562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -287.11,
        "deltagerr": 2.89,
        "formula": "C15H19NO10",
        "id": "cpd24638",
        "inchikey": "WTGXAWKVZMQEDA-XGHDNVSXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.03;1:18:13.20;1:19:14.42;1:20:12.21;1:22:7.85",
        "pkb": "1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:22:-5.93;1:23:-5.27;1:25:-4.09;1:26:-4.72",
        "smiles": "COc1ccc2c(c1)OC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alamethicin",
        "abstract_compound": null,
        "aliases": [
            "Name: alamethicin",
            "MetaCyc: CPD-6601",
            "PlantCyc: CPD-6601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -683.91,
        "deltagerr": 12.98,
        "formula": "C93H154N22O24",
        "id": "cpd24639",
        "inchikey": "VFBOWGAHHRQZOX-LTPXOQGFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1962.0,
        "name": "alamethicin",
        "notes": [
            "GC"
        ],
        "pka": "1:104:12.51;1:105:13.34;1:107:12.20;1:110:11.48;1:111:11.89;1:113:12.88;1:122:3.79",
        "pkb": "1:97:8.52",
        "smiles": "CC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1[C@H](C)[NH2+][C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)N[C@@H](CO)Cc1ccccc1)C(C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "curcumin 4'-O-beta-D-gentiobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: curcumin 4'-O-beta-D-gentiobioside",
            "AraCyc: CPD-6624",
            "CornCyc: CPD-6624",
            "MetaCyc: CPD-6624",
            "PlantCyc: CPD-6624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.15,
        "deltagerr": 3.15,
        "formula": "C33H40O16",
        "id": "cpd24640",
        "inchikey": "IHJHVEOMJHXPKL-ORWZVCRDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.0,
        "name": "curcumin 4'-O-beta-D-gentiobioside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:9.83;1:37:8.87;1:38:15.04;1:39:14.46;1:40:13.49;1:41:12.99;1:42:12.43;1:43:11.91",
        "pkb": "1:35:-5.43;1:37:-5.49;1:38:-3.65;1:39:-3.65;1:40:-3.68;1:41:-3.68;1:42:-3.95;1:43:-3.95",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside",
            "AraCyc: CPD-6625",
            "CornCyc: CPD-6625",
            "MetaCyc: CPD-6625",
            "PlantCyc: CPD-6625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.03,
        "deltagerr": 3.89,
        "formula": "C39H50O21",
        "id": "cpd24641",
        "inchikey": "ONUWIQDGPDCVOI-JTMSAEIHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:8.90;1:46:14.85;1:47:14.16;1:48:13.70;1:49:13.17;1:50:12.63;1:51:12.23;1:52:11.77",
        "pkb": "1:42:-5.47;1:46:-3.65;1:47:-3.68;1:48:-3.68;1:49:-3.68;1:50:-3.95;1:51:-3.95;1:52:-3.95",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1OC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "curcumin 4',4''-O-beta-D-digentiobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: curcumin 4',4''-O-beta-D-digentiobioside",
            "AraCyc: CPD-6626",
            "CornCyc: CPD-6626",
            "MetaCyc: CPD-6626",
            "PlantCyc: CPD-6626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -210.71,
        "deltagerr": 4.03,
        "formula": "C45H60O26",
        "id": "cpd24642",
        "inchikey": "QQCCVSOGYVAKGY-YHPMQNCKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.0,
        "name": "curcumin 4',4''-O-beta-D-digentiobioside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:8.90;1:54:13.49;1:56:14.39;1:57:13.92;1:58:12.84;1:59:11.69;1:60:12.45;1:61:12.11",
        "pkb": "1:48:-5.47;1:54:-3.68;1:56:-3.68;1:57:-3.68;1:58:-3.95;1:59:-3.95;1:60:-3.95;1:61:-3.95",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1OC1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-met-DIBOA-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-met-DIBOA-Glc; 4-O-methyl-DIBOA-glucoside",
            "MetaCyc: CPD-6627",
            "PlantCyc: CPD-6627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.2,
        "deltagerr": 1.64,
        "formula": "C15H19NO9",
        "id": "cpd24643",
        "inchikey": "SXGAXOMQODZFEX-QUNQUYFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "4-O-met-DIBOA-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.03;1:18:13.20;1:19:14.42;1:20:12.21",
        "pkb": "1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:22:-5.23;1:23:-5.80;1:24:-4.09;1:25:-4.73",
        "smiles": "CON1C(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid; (3S)-3-hydroxy-L-proline; 3-trans-hydroxy-L-proline; L-threo-3-hydroxyproline; trans-3-hydroxy-L-proline; trans-L-3-hydroxyproline",
            "MetaCyc: CPD-664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.21,
        "deltagerr": 2.06,
        "formula": "C5H9NO3",
        "id": "cpd24644",
        "inchikey": "BJBUEDPLEOHJGE-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.59;1:9:1.61",
        "pkb": "1:6:10.62;1:7:-3.10",
        "smiles": "O=C([O-])[C@H]1[NH2+]CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dehydrokievitone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dehydrokievitone",
            "BrachyCyc: CPD-6645",
            "ChlamyCyc: CPD-6645",
            "MaizeCyc: CPD-6645",
            "MetaCyc: CPD-6645",
            "PlantCyc: CPD-6645"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -113.98,
        "deltagerr": 2.85,
        "formula": "C20H17O6",
        "id": "cpd24645",
        "inchikey": "RWDSADRZXTYPMY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "2,3-dehydrokievitone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.93;1:22:8.66;1:23:6.37;1:24:7.96",
        "pkb": "1:21:-5.69;1:22:-5.82;1:23:-7.74;1:24:-6.38;1:25:-8.35;1:26:-5.36",
        "smiles": "CC(C)=CCc1c([O-])cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (3,4,6)-trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (3,4,6)-trisphosphate; D-myo-inositol (3,4,6)-trisphosphate; I(3,4,6)P3; Ins(3,4,6)P3",
            "AraCyc: CPD-6681",
            "BrachyCyc: CPD-6681",
            "CornCyc: CPD-6681",
            "MaizeCyc: CPD-6681",
            "MetaCyc: CPD-6681"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
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        "inchikey": "MMWCIQZXVOZEGG-GSRZWBRNSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "1D-myo-inositol (3,4,6)-trisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.78;1:9:13.39;1:10:1.53;1:12:6.58;1:14:1.04;1:15:6.09;1:17:0.54;1:18:5.59",
        "pkb": "1:8:-3.67;1:9:-3.69",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (6)-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (6)-monophosphate; 1D-myo-inositol 6-monophosphate; 1D-myo-inositol 6-phosphate; D-myo-inositol (6)-monophosphate; D-myo-inositol (6)-phosphate; D-myo-inositol 6-monophosphate; Ins(6)P; Ins(6)P1; Ins6P",
            "AraCyc: CPD-6702",
            "CornCyc: CPD-6702",
            "MaizeCyc: CPD-6702",
            "MetaCyc: CPD-6702",
            "PlantCyc: CPD-6702"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -329.32,
        "deltagerr": 1.77,
        "formula": "C6H11O9P",
        "id": "cpd24647",
        "inchikey": "INAPMGSXUVUWAF-XCMZKKERSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "1D-myo-inositol (6)-monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.73;1:8:14.56;1:9:15.37;1:10:12.37;1:11:13.01;1:12:1.16;1:14:6.19",
        "pkb": "1:7:-3.65;1:8:-3.65;1:9:-3.65;1:10:-3.67;1:11:-3.67",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-prenyl-5,7,4'-trihydroxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-prenyl-5,7,4'-trihydroxyisoflavone; lupiwighteone",
            "ChlamyCyc: CPD-6721",
            "MetaCyc: CPD-6721",
            "PlantCyc: CPD-6721",
            "RiceCyc: CPD-6721",
            "SorghumCyc: CPD-6721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -74.5,
        "deltagerr": 2.67,
        "formula": "C20H17O5",
        "id": "cpd24648",
        "inchikey": "YGCCASGFIOIXIN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "8-prenyl-5,7,4'-trihydroxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.02;1:22:6.38;1:23:8.05",
        "pkb": "1:21:-6.00;1:22:-7.74;1:23:-6.38;1:24:-8.33;1:25:-5.35",
        "smiles": "CC(C)=CCc1c([O-])cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-prenyl-5,7,4'-trihydroxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-prenyl-5,7,4'-trihydroxyisoflavone; isowighteone",
            "ChlamyCyc: CPD-6722",
            "MetaCyc: CPD-6722",
            "PlantCyc: CPD-6722",
            "RiceCyc: CPD-6722",
            "SorghumCyc: CPD-6722"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -74.5,
        "deltagerr": 2.67,
        "formula": "C20H17O5",
        "id": "cpd24649",
        "inchikey": "SWDSVBNAMCDHTF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "3'-prenyl-5,7,4'-trihydroxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:6.55;1:22:8.86;1:23:8.06",
        "pkb": "1:21:-7.69;1:22:-6.05;1:23:-6.38;1:24:-8.33;1:25:-5.35",
        "smiles": "CC(C)=CCc1cc(-c2coc3cc([O-])cc(O)c3c2=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,2,3,5,6) pentakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2,3,5,6) pentakisphosphate; D-myo-inositol (1,2,3,5,6) pentakisphosphate; I(1,2,3,5,6)P5; Ins(1,2,3,5,6)P5",
            "AraCyc: CPD-6741",
            "BrachyCyc: CPD-6741",
            "CornCyc: CPD-6741",
            "MaizeCyc: CPD-6741",
            "MetaCyc: CPD-6741"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1182.57,
        "deltagerr": 2.17,
        "formula": "C6H7O21P5",
        "id": "cpd24650",
        "inchikey": "CTPQAXVNYGZUAJ-UOTPTPDRSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.0,
        "name": "1D-myo-inositol (1,2,3,5,6) pentakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:0.64;1:10:6.53;1:15:1.01;1:16:5.27;1:17:1.46;1:19:5.71;1:20:0.19;1:21:6.08",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,2,5,6) tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2,5,6) tetrakisphosphate; D-myo-inositol (1,2,5,6) tetrakisphosphate; I(1,2,5,6)P4; Ins(1,2,5,6)P4",
            "AraCyc: CPD-6742",
            "BrachyCyc: CPD-6742",
            "CornCyc: CPD-6742",
            "MaizeCyc: CPD-6742",
            "MetaCyc: CPD-6742"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd24651",
        "inchikey": "MRVYFOANPDTYBY-XCMZKKERSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "1D-myo-inositol (1,2,5,6) tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.51;1:10:5.77;1:12:0.69;1:14:6.58;1:15:0.24;1:16:6.14;1:18:1.07;1:20:5.32",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,2,3,6) tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2,3,6) tetrakisphosphate; D-myo-inositol (1,2,3,6) tetrakisphosphate; I(1,2,3,6)P4; Ins(1,2,3,6)P4",
            "AraCyc: CPD-6743",
            "BrachyCyc: CPD-6743",
            "CornCyc: CPD-6743",
            "MaizeCyc: CPD-6743",
            "MetaCyc: CPD-6743"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd24652",
        "inchikey": "MRVYFOANPDTYBY-FTYOSCRSSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "1D-myo-inositol (1,2,3,6) tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.51;1:11:5.77;1:13:0.69;1:14:6.58;1:15:0.24;1:16:6.14;1:18:1.07;1:19:5.32",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,2,6) trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2,6) trisphosphate; D-myo-inositol (1,2,6) trisphosphate; I(1,2,6)P3; Ins(1,2,6)P3",
            "AraCyc: CPD-6744",
            "BrachyCyc: CPD-6744",
            "CornCyc: CPD-6744",
            "MaizeCyc: CPD-6744",
            "MetaCyc: CPD-6744"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
        "id": "cpd24653",
        "inchikey": "GKDKOMAJZATYAY-UOTPTPDRSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "1D-myo-inositol (1,2,6) trisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.77;1:9:13.47;1:10:1.41;1:11:5.98;1:13:5.47;1:15:6.48;1:16:0.40;1:17:0.91",
        "pkb": "1:8:-3.67;1:9:-3.67",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,2,3) trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2,3) trisphosphate; D-myo-inositol (1,2,3) trisphosphate; I(1,2,3)P3; Ins(1,2,3)P3",
            "AraCyc: CPD-6745",
            "BrachyCyc: CPD-6745",
            "CornCyc: CPD-6745",
            "MaizeCyc: CPD-6745",
            "MetaCyc: CPD-6745"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
        "id": "cpd24654",
        "inchikey": "GKDKOMAJZATYAY-QWBQGLJISA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "1D-myo-inositol (1,2,3) trisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.77;1:9:13.47;1:11:1.41;1:12:5.98;1:13:5.47;1:14:6.48;1:16:0.40;1:17:0.91",
        "pkb": "1:8:-3.67;1:9:-3.67",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (2) monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (2) monophosphate; 1D-myo-inositol 2-monophosphate; D-myo-inositol (2) monophosphate; D-myo-inositol 2-monophosphate; Ins(2)P; Ins(2)P1; Ins2P",
            "AraCyc: CPD-6746",
            "BrachyCyc: CPD-6746",
            "ChlamyCyc: CPD-6746",
            "CornCyc: CPD-6746",
            "MetaCyc: CPD-6746"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -329.32,
        "deltagerr": 1.77,
        "formula": "C6H11O9P",
        "id": "cpd24655",
        "inchikey": "INAPMGSXUVUWAF-QWBQGLJISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "1D-myo-inositol (2) monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.73;1:8:14.56;1:9:15.37;1:10:12.37;1:11:13.01;1:12:1.16;1:13:6.19",
        "pkb": "1:7:-3.65;1:8:-3.65;1:9:-3.65;1:10:-3.67;1:11:-3.67",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,2) biphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2) biphosphate; 1D-myo-inositol (1,2) bisphosphate; D-myo-inositol (1,2) biphosphate; D-myo-inositol (1,2) bisphosphate; I(1,2)P2; Ins(1,2)P2",
            "AraCyc: CPD-6747",
            "BrachyCyc: CPD-6747",
            "CornCyc: CPD-6747",
            "MaizeCyc: CPD-6747",
            "MetaCyc: CPD-6747"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd24656",
        "inchikey": "MCKAJXMRULSUKI-FTYOSCRSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "1D-myo-inositol (1,2) biphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.12;1:8:15.17;1:9:12.47;1:10:13.19;1:11:0.66;1:12:1.29;1:14:5.72;1:15:6.35",
        "pkb": "1:7:-3.65;1:8:-3.65;1:9:-3.67;1:10:-3.67",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,2,3,4) tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,2,3,4) tetrakisphosphate; D-myo-inositol (1,2,3,4) tetrakisphosphate; I(1,2,3,4)P4; Ins(1,2,3,4)P4; myo-inositol (1,2,3,4) tetrakisphosphate",
            "AraCyc: CPD-6781",
            "BrachyCyc: CPD-6781",
            "CornCyc: CPD-6781",
            "MaizeCyc: CPD-6781",
            "MetaCyc: CPD-6781"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd24657",
        "inchikey": "MRVYFOANPDTYBY-JIGFOQOZSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.0,
        "name": "1D-myo-inositol (1,2,3,4) tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.51;1:10:5.77;1:12:0.69;1:13:6.58;1:16:0.24;1:17:6.14;1:18:1.07;1:19:5.32",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (2,3,4) trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (2,3,4) trisphosphate; D-myo-inositol (2,3,4) trisphosphate; I(2,3,4)P3; Ins(2,3,4)P3; myo-inositol (2,3,4) trisphosphate",
            "AraCyc: CPD-6782",
            "BrachyCyc: CPD-6782",
            "CornCyc: CPD-6782",
            "MaizeCyc: CPD-6782",
            "MetaCyc: CPD-6782"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
        "id": "cpd24658",
        "inchikey": "GKDKOMAJZATYAY-PTQMNWPWSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "1D-myo-inositol (2,3,4) trisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.77;1:9:13.47;1:10:1.41;1:11:5.98;1:13:5.47;1:14:6.48;1:17:0.40;1:18:0.91",
        "pkb": "1:8:-3.67;1:9:-3.67",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (2,4) bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (2,4) bisphosphate; D-myo-inositol (2,4) bisphosphate; I(2,4)P2; Ins(2,4)P2; myo-inositol (2,4) bisphosphate",
            "AraCyc: CPD-6783",
            "BrachyCyc: CPD-6783",
            "CornCyc: CPD-6783",
            "MaizeCyc: CPD-6783",
            "MetaCyc: CPD-6783"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd24659",
        "inchikey": "PUVHMWJJTITUGO-PTQMNWPWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "1D-myo-inositol (2,4) bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.90;1:8:13.12;1:9:13.76;1:10:12.47;1:11:0.86;1:12:1.46;1:14:5.89;1:15:6.50",
        "pkb": "1:7:-3.65;1:8:-3.67;1:9:-3.67;1:10:-3.69",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetonyl-7-hydroxy-5-methylchromone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetonyl-7-hydroxy-5-methylchromone; aloesone",
            "MetaCyc: CPD-6801",
            "PlantCyc: CPD-6801"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.22,
        "deltagerr": 2.06,
        "formula": "C13H11O4",
        "id": "cpd24660",
        "inchikey": "JHELBXAAAYUKCT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "2-acetonyl-7-hydroxy-5-methylchromone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.14;1:15:6.64",
        "pkb": "1:14:-7.33;1:15:-7.98;1:16:-8.24;1:17:-5.35",
        "smiles": "CC(=O)Cc1cc(=O)c2c(C)cc([O-])cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,5,6-tetrahydroxyxanthone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5,6-tetrahydroxyxanthone",
            "MetaCyc: CPD-6886",
            "PlantCyc: CPD-6886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.2,
        "deltagerr": 3.03,
        "formula": "C13H8O6",
        "id": "cpd24661",
        "inchikey": "CCEBJWKUMKKCDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "1,3,5,6-tetrahydroxyxanthone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.25;1:15:7.85;1:16:9.18;1:18:11.03",
        "pkb": "1:14:-6.69;1:15:-7.32;1:16:-5.38;1:17:-7.98;1:18:-6.69;1:19:-3.82",
        "smiles": "O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-guanidinohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-guanidinohexanoate; 6-guanidinohexanoic acid; epsilon-guanidinocaproate",
            "MetaCyc: CPD-6943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.33,
        "deltagerr": 1.36,
        "formula": "C7H15N3O2",
        "id": "cpd24662",
        "inchikey": "NSDYIDKTTPXCRH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "6-guanidinohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.44",
        "pkb": "1:9:-3.07;1:10:11.88",
        "smiles": "NC(N)=[NH+]CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-guinidoxypropionamide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-guinidoxypropionamide",
            "MetaCyc: CPD-6944"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -54.98,
        "deltagerr": 1.73,
        "formula": "C4H11N4O2",
        "id": "cpd24663",
        "inchikey": "YIKFZYLCEQFNSC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "beta-guinidoxypropionamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:16.14;1:6:19.41;1:8:19.05",
        "pkb": "1:6:-4.78;1:7:10.40;1:9:-2.62",
        "smiles": "NC(=[NH2+])NOCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-guanidovaleramide",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-guanidovaleramide",
            "MetaCyc: CPD-6945"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 123.22,
        "deltagerr": 1.45,
        "formula": "C6H15N4O",
        "id": "cpd24664",
        "inchikey": "SXCPWPDVSBBIAL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "delta-guanidovaleramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.63",
        "pkb": "1:9:12.43;1:10:-0.75;1:11:-1.50",
        "smiles": "NC(=[NH2+])NCCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "psi-taraxasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: psi-taraxasterol",
            "AraCyc: CPD-6950",
            "MetaCyc: CPD-6950",
            "PlantCyc: CPD-6950"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.23,
        "deltagerr": 12.76,
        "formula": "C30H50O",
        "id": "cpd24665",
        "inchikey": "NGFFRJBGMSPDMS-VPUBHQHASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.0,
        "name": "psi-taraxasterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.84",
        "smiles": "CC1=CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dihydro-5-methylidene-4H-imidazol-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dihydro-5-methylidene-4H-imidazol-4-one; 4-methylidene-imidazole-5-one; CPD-6952; MIO",
            "MetaCyc: CPD-6952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9N3O2R2",
        "id": "cpd24666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "3,5-dihydro-5-methylidene-4H-imidazol-4-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:6.52;1:10:-2.77;1:12:-7.61",
        "smiles": "*NC(C)C1=NC(=C)C(=O)N1CC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-coumaroyltriacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: p-coumaroyltriacetate; p-coumaroyltriacetic acid",
            "AraCyc: CPD-6954",
            "CornCyc: CPD-6954",
            "MaizeCyc: CPD-6954",
            "MetaCyc: CPD-6954",
            "PlantCyc: CPD-6954"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.67,
        "deltagerr": 1.17,
        "formula": "C15H13O6",
        "id": "cpd24667",
        "inchikey": "YGTSJOBIWGILCS-ZZXKWVIFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "p-coumaroyltriacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.63;1:8:9.42;1:9:17.24;1:16:8.78;1:21:3.82",
        "pkb": "1:16:-6.35;1:17:-4.94;1:18:-8.59;1:19:-7.54",
        "smiles": "O=C([O-])CC(=O)CC(=O)CC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-viniferin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-viniferin",
            "MetaCyc: CPD-6961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H30O9",
        "id": "cpd24668",
        "inchikey": "KUTVNHOAKHJJFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 678.0,
        "name": "alpha-viniferin",
        "notes": [
            "GC"
        ],
        "pka": "1:43:9.35;1:44:9.60;1:45:9.87;1:46:9.07;1:47:8.69;1:48:10.25",
        "pkb": "1:43:-5.96;1:44:-5.96;1:45:-5.96;1:46:-5.71;1:47:-5.71;1:48:-5.71;1:49:-4.60;1:50:-5.21",
        "smiles": "Oc1ccc(C2Oc3cc(O)cc4c3C2c2cc(O)cc3c2C(c2cc(O)cc5c2C4C(c2ccc(O)cc2)O5)C(c2ccc(O)cc2)O3)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydropinosylvin monomethylether",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydropinosylvin monomethylether",
            "MetaCyc: CPD-6965"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.12,
        "deltagerr": 1.43,
        "formula": "C15H16O2",
        "id": "cpd24669",
        "inchikey": "HPEFWCAKFRCLBD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "dihydropinosylvin monomethylether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.58",
        "pkb": "1:16:-5.72;1:17:-4.84",
        "smiles": "COc1cc(O)cc(CCc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CBBP",
        "abstract_compound": null,
        "aliases": [
            "Name: CBBP; chlorfonium; chlorphonium; phosphon; phosphon D",
            "MetaCyc: CPD-6966"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32Cl2P",
        "id": "cpd24670",
        "inchikey": "OAGIOQZKOZPWKF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.0,
        "name": "CBBP",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-piperidinecarboxylic acid, 6-(trimethylammonio)thymyl ester, chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-piperidinecarboxylic acid, 6-(trimethylammonio)thymyl ester, chloride; 5-isopropyl-N,N,N,2-tetramethyl-4-[(1-piperidinylcarbonyl)oxy]anilinium; AMO-1618; N,N,N,2-tetramethyl-5-(1-methylethyl)-4-((1-piperidinylcarbonyl)oxy)benzenaminium; N,N,N,2-tetramethyl-5-(1-methylethyl)-4-((1-piperidinylcarbonyl)oxy)benzenaminium chloride; ammonium, (5-hydroxycarvacryl)trimethyl-, chloride, 1-piperidinecarboxylate; amo-1618; carbamic acid, N,N-pentamethylene-, 4-dimethylaminothymyl ester, methochloride",
            "MetaCyc: CPD-15299; CPD-6967"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 30.64,
        "deltagerr": 2.83,
        "formula": "C19H31N2O2",
        "id": "cpd24671",
        "inchikey": "DAWHVWFOONWLEZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "1-piperidinecarboxylic acid, 6-(trimethylammonio)thymyl ester, chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc(OC(=O)N2CCCCC2)c(C(C)C)cc1[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA15 (closed lactone form)",
        "abstract_compound": null,
        "aliases": [
            "Name: GA15; GA15 (closed lactone form); Gibberellin A15; gibberellin A15; gibberellin A15 (closed lactone form)",
            "AraCyc: CPD-6971",
            "DF_Athaliana: CPD-6971",
            "KEGG: C14162",
            "MetaCyc: CPD-6971"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25O4",
        "id": "cpd24672",
        "inchikey": "MXCOJKLBLFWFNI-IATJTFMBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd09861",
        "mass": 330.0,
        "name": "GA15 (closed lactone form)",
        "notes": [
            "GC"
        ],
        "pka": "1:16:4.44",
        "pkb": "1:23:-7.11",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA37 (closed lactone form)",
        "abstract_compound": null,
        "aliases": [
            "Name: GA37; GA37 (closed lactone form); Gibberellin A37; gibberellin A37; gibberellin A37 (closed lactone form)",
            "AraCyc: CPD-6974",
            "DF_Athaliana: CPD-6974",
            "KEGG: C14161",
            "MetaCyc: CPD-6974"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25O5",
        "id": "cpd24673",
        "inchikey": "QYXZQZMPZUEEML-SHJCSGKRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd09860",
        "mass": 346.0,
        "name": "GA37 (closed lactone form)",
        "notes": [
            "GC"
        ],
        "pka": "1:16:4.34;1:25:14.45",
        "pkb": "1:23:-7.14;1:25:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-coumaroyl-4'-hydroxyphenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaroyl-4'-hydroxyphenyllactate; 4-coumaryl-4'-hydroxyphenyllactic acid",
            "AraCyc: CPD-6976",
            "CornCyc: CPD-6976",
            "MetaCyc: CPD-6976",
            "PlantCyc: CPD-6976"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.94,
        "deltagerr": 1.52,
        "formula": "C18H15O6",
        "id": "cpd24674",
        "inchikey": "LVPGCTXCBGXZHO-ZWIJEDICSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "4-coumaroyl-4'-hydroxyphenyllactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.15;1:20:9.76;1:22:3.53",
        "pkb": "1:19:-5.95;1:20:-5.96;1:21:-6.84",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-coumaroyl-3',4'-dihydroxyphenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaroyl-3',4'-dihydroxyphenyllactate; 4-coumaroyl-3',4'-dihydroxyphenyllactic acid",
            "AraCyc: CPD-6978",
            "CornCyc: CPD-6978",
            "MetaCyc: CPD-6978",
            "PlantCyc: CPD-6978"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.19,
        "deltagerr": 1.82,
        "formula": "C18H15O7",
        "id": "cpd24675",
        "inchikey": "KIMHJUCTTIEANQ-KZJSRBBCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "4-coumaroyl-3',4'-dihydroxyphenyllactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.04;1:20:12.74;1:21:9.65;1:23:3.34",
        "pkb": "1:19:-5.95;1:20:-6.29;1:21:-6.30;1:22:-6.84",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caffeoyl-4'-hydroxyphenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: caffeoyl-4'-hydroxyphenyllactate; caffeoyl-4'-hydroxyphenyllactic acid",
            "AraCyc: CPD-6979",
            "CornCyc: CPD-6979",
            "MetaCyc: CPD-6979",
            "PlantCyc: CPD-6979"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.19,
        "deltagerr": 1.82,
        "formula": "C18H15O7",
        "id": "cpd24676",
        "inchikey": "ZIUGAQNCXNLSFT-KZJSRBBCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "caffeoyl-4'-hydroxyphenyllactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.68;1:20:12.61;1:21:9.03;1:23:3.30",
        "pkb": "1:19:-5.96;1:20:-6.28;1:21:-6.30;1:22:-6.84",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R(+)-3,4-dihydroxyphenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate; (R)-3-(3,4-dihydroxyphenyl)lactate; R(+)-(3,4-dihydroxyphenyl)lactic acid; R(+)-3,4-dihydroxyphenyllactate; R(+)-3,4-dihydroxyphenyllactic acid",
            "AraCyc: CPD-6982",
            "BrachyCyc: CPD-6982",
            "CornCyc: CPD-6982",
            "MetaCyc: CPD-6982",
            "PlantCyc: CPD-6982"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.7,
        "deltagerr": 1.03,
        "formula": "C9H9O5",
        "id": "cpd24677",
        "inchikey": "PAFLSMZLRSPALU-MRVPVSSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "R(+)-3,4-dihydroxyphenyllactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.72;1:11:9.28;1:12:14.27;1:14:3.26",
        "pkb": "1:10:-6.29;1:11:-6.30;1:12:-3.84",
        "smiles": "O=C([O-])[C@H](O)Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA120",
        "abstract_compound": null,
        "aliases": [
            "Name: GA120; gibberellin A120",
            "MetaCyc: CPD-6983",
            "SorghumCyc: CPD-6983"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21O4",
        "id": "cpd24678",
        "inchikey": "WKDIZCSRKTURDM-PKZSZHAESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "GA120",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.36",
        "pkb": "1:22:-7.15",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA40",
        "abstract_compound": null,
        "aliases": [
            "Name: GA40; gibberellin A40",
            "MetaCyc: CPD-6984",
            "SorghumCyc: CPD-6984"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23O5",
        "id": "cpd24679",
        "inchikey": "HHDWSDSMWJQURA-QHBBZOLPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "GA40",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.13;1:22:4.29",
        "pkb": "1:20:-2.74;1:23:-7.13",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-pyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-pyran-4-one; hispidin",
            "MetaCyc: CPD-6989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.95,
        "deltagerr": 2.14,
        "formula": "C13H10O5",
        "id": "cpd24680",
        "inchikey": "SGJNQVTUYXCBKH-HNQUOIGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-pyran-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.18;1:15:12.66;1:16:9.25",
        "pkb": "1:14:-6.22;1:15:-6.28;1:16:-6.30;1:17:-7.04",
        "smiles": "O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threitol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-threitol",
            "ChlamyCyc: CPD-6995",
            "MetaCyc: CPD-6995",
            "PlantCyc: CPD-6995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.02,
        "deltagerr": 0.29,
        "formula": "C4H10O4",
        "id": "cpd24681",
        "inchikey": "UNXHWFMMPAWVPI-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "L-threitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.40;1:6:16.05;1:7:13.04;1:8:14.29",
        "pkb": "1:5:-2.97;1:6:-2.97;1:7:-3.51;1:8:-3.51",
        "smiles": "OC[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4Fe-4S",
        "abstract_compound": null,
        "aliases": [
            "Name: 4Fe-4S; 4Fe-4S center; 4Fe-4S cluster; 4Fe-4S iron-sulfur center; 4Fe-4S iron-sulfur cluster; CPD-7; Fe4S4 iron-sulfur center; [4Fe-4S]; [4Fe-4S] iron-sulfur center; [4Fe-4S] iron-sulfur cluster",
            "EcoCyc: CPD-7",
            "MetaCyc: CPD-7",
            "PlantCyc: CPD-7",
            "SoyCyc: CPD-7"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe4S4",
        "id": "cpd24682",
        "inchikey": "LJBDFODJNLIPKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.628,
        "name": "4Fe-4S",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe]41",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isobutanal",
        "abstract_compound": null,
        "aliases": [
            "Name: isobutanal; isobutylaldehyde; isobutyraldehyde",
            "AraCyc: CPD-7000",
            "BrachyCyc: CPD-7000",
            "ChlamyCyc: CPD-7000",
            "CornCyc: CPD-7000",
            "MetaCyc: CPD-7000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.25,
        "deltagerr": 0.34,
        "formula": "C4H8O",
        "id": "cpd24683",
        "inchikey": "AMIMRNSIRUDHCM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "isobutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.95",
        "pkb": "1:5:-7.01",
        "smiles": "CC(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroGG-chl a",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroGG-chl a; dihydroGG-chlorophyll a; dihydrogeranylgeranyl chlorophyll a; dihydrogeranylgeranyl-chl a; dihydrogeranylgeranyl-chlorophyll a",
            "AraCyc: CPD-7004",
            "BrachyCyc: CPD-7004",
            "ChlamyCyc: CPD-7004",
            "CornCyc: CPD-7004",
            "MetaCyc: CPD-7004"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H69MgN4O5",
        "id": "cpd24684",
        "inchikey": "YHNAGFHCIQUDTK-RAZHYXFASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 889.471,
        "name": "dihydroGG-chl a",
        "notes": [
            "GC"
        ],
        "pka": "1:51:11.37",
        "pkb": "1:60:-6.78;1:61:-8.22;1:62:-7.36",
        "smiles": "C=Cc1c(C)c2n3c1C=C1C(C)=C(CC)C4=[N+]1[Mg-2]31n3c(c(C)c5c3=C(C3=[N+]1C(=C2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CC/C=C(\\C)CCC=C(C)C)C(C(=O)OC)C5=O)=C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GG-chl a",
        "abstract_compound": null,
        "aliases": [
            "Name: GG-chl a; GG-chlorophyll a; geranylgeranyl chlorophyll a; geranylgeranyl-chl a; geranylgeranyl-chlorophyll a",
            "AraCyc: CPD-7005",
            "BrachyCyc: CPD-7005",
            "ChlamyCyc: CPD-7005",
            "CornCyc: CPD-7005",
            "MetaCyc: CPD-7005"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H67MgN4O5",
        "id": "cpd24685",
        "inchikey": "DLGTYWBJNMHIPY-JYVCQAQSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 887.455,
        "name": "GG-chl a",
        "notes": [
            "GC"
        ],
        "pka": "1:51:11.66",
        "pkb": "1:57:3.11;1:58:4.76;1:60:-6.83;1:61:-8.38;1:62:-7.43",
        "smiles": "C=Cc1c(C)c2n3c1/C=C1\\N=C(/C=c4/c(C)c5c(n4[Mg]3)=C(C3=N/C(=C\\2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H](C(=O)OC)C5=O)C(CC)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydroGG-chl a",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydroGG-chl a; tetrahydroGG-chlorophyll a; tetrahydrogeranylgeranyl chlorophyll a; tetrahydrogeranylgeranyl-chl a; tetrahydrogeranylgeranyl-chlorophyll a",
            "AraCyc: CPD-7006",
            "BrachyCyc: CPD-7006",
            "ChlamyCyc: CPD-7006",
            "CornCyc: CPD-7006",
            "MetaCyc: CPD-7006"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H71MgN4O5",
        "id": "cpd24686",
        "inchikey": "RSLJWFDBLPUTQA-LSVJULLFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.487,
        "name": "tetrahydroGG-chl a",
        "notes": [
            "GC"
        ],
        "pka": "1:51:11.37",
        "pkb": "1:60:-6.78;1:61:-8.22;1:62:-7.36",
        "smiles": "C=Cc1c(C)c2n3c1C=C1C(C)=C(CC)C4=[N+]1[Mg-2]31n3c(c(C)c5c3=C(C3=[N+]1C(=C2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)C(C(=O)OC)C5=O)=C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1,4-alpha-D-glucosyl)n-glucosyl glucogenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4-alpha-D-glucosyl)n-glucosyl glucogenin",
            "AraCyc: CPD-7010",
            "BrachyCyc: CPD-7010",
            "CornCyc: CPD-7010",
            "MaizeCyc: CPD-7010",
            "MetaCyc: CPD-7010"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30NO12R2",
        "id": "cpd24687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(1,4-alpha-D-glucosyl)n-glucosyl glucogenin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.19;1:25:14.72;1:26:13.16;1:27:14.32;1:28:13.80;1:29:12.48;1:30:11.93",
        "pkb": "1:22:7.21;1:24:-2.98;1:25:-2.98;1:26:-3.65;1:27:-3.68;1:28:-3.69;1:29:-3.95;1:30:-3.95",
        "smiles": "*[NH2+][C@@H](Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "geranylgeranyl-chlorophyll b",
        "abstract_compound": null,
        "aliases": [
            "Name: geranylgeranyl chlorophyll b; geranylgeranyl-chlorophyll b",
            "AraCyc: CPD-7013",
            "BrachyCyc: CPD-7013",
            "ChlamyCyc: CPD-7013",
            "CornCyc: CPD-7013",
            "MetaCyc: CPD-7013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H64MgN4O6",
        "id": "cpd24688",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.439,
        "name": "geranylgeranyl-chlorophyll b",
        "notes": [
            "GC"
        ],
        "pka": "1:51:12.58",
        "pkb": "1:60:-7.56;1:61:-6.65;1:62:-8.26;1:63:-7.12",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C=O)c(CC)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=C3[C@@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](C)C(=C2)N3~1)[C@@H](C(=O)OC)C5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rosmarinic acid 3'-O-beta-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: rosmarinic acid 3'-O-beta-glucoside",
            "MetaCyc: CPD-7018"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -184.31,
        "deltagerr": 2.11,
        "formula": "C24H25O13",
        "id": "cpd24689",
        "inchikey": "UJQFXBKHYJKNFT-CPLHYMNVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.0,
        "name": "rosmarinic acid 3'-O-beta-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:12.06;1:27:9.89;1:28:9.11;1:30:13.31;1:31:14.74;1:32:12.66;1:33:3.02",
        "pkb": "1:26:-6.28;1:27:-5.12;1:28:-6.30;1:30:-3.65;1:31:-3.68;1:32:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrobenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrobenzyl alcohol; 4NBA",
            "ChlamyCyc: CPD-702",
            "EcoCyc: CPD-702",
            "MetaCyc: CPD-702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO3",
        "id": "cpd24690",
        "inchikey": "JKTYGPATCNUWKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "4-nitrobenzyl alcohol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.72",
        "pkb": "1:9:-2.92",
        "smiles": "O=[N+]([O-])c1ccc(CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-aminooxy-beta-phenylpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-aminooxy-beta-phenylpropanoate; alpha-aminooxy-beta-phenylpropionate",
            "MetaCyc: CPD-7021",
            "PlantCyc: CPD-7021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.96,
        "deltagerr": 0.96,
        "formula": "C9H10NO3",
        "id": "cpd24691",
        "inchikey": "BRKLOAHUJZWUQQ-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "alpha-aminooxy-beta-phenylpropionate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:3.49",
        "pkb": "1:10:4.51",
        "smiles": "NO[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R(-)-3,4-dihydroxyphenyllactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate; (S)-3,4-dihydroxyphenyllactate; (S)-3,4-dihydroxyphenyllactic acid; R(-)-3,4-dihydroxyphenyllactate; R(-)-3,4-dihydroxyphenyllactic acid",
            "MetaCyc: CPD-7022",
            "PlantCyc: CPD-7022"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.7,
        "deltagerr": 1.03,
        "formula": "C9H9O5",
        "id": "cpd24692",
        "inchikey": "PAFLSMZLRSPALU-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "R(-)-3,4-dihydroxyphenyllactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.72;1:11:9.28;1:12:14.27;1:14:3.26",
        "pkb": "1:10:-6.29;1:11:-6.30;1:12:-3.84",
        "smiles": "O=C([O-])[C@@H](O)Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phytolmonophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Phytyl phosphate; phytolmonophosphate; phytyl monophosphate",
            "AraCyc: CPD-7025",
            "ChlamyCyc: CPD-7025",
            "CornCyc: CPD-7025",
            "KEGG: C20764",
            "MetaCyc: CPD-7025"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 185.08,
        "deltagerr": 1.68,
        "formula": "C20H39O4P",
        "id": "cpd24693",
        "inchikey": "YRXRHZOKDFCXIB-PYDDKJGSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "phytolmonophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:1.79;1:24:6.81",
        "pkb": "",
        "smiles": "C/C(=C\\COP(=O)([O-])[O-])CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrobenzaldehyde; 4NBZ; p-nitrobenzaldehyde",
            "ChlamyCyc: CPD-703",
            "EcoCyc: CPD-703",
            "MetaCyc: CPD-703",
            "PlantCyc: CPD-703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5NO3",
        "id": "cpd24694",
        "inchikey": "BXRFQSNOROATLV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "4-nitrobenzaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-7.16",
        "smiles": "O=Cc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-n-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-n-butanol; 2-methylbutanol; 2-methylbutyl alcohol; active amyl alcohol; sec-butylcarbinol",
            "AraCyc: CPD-7033",
            "BrachyCyc: CPD-7033",
            "ChlamyCyc: CPD-7033",
            "CornCyc: CPD-7033",
            "MetaCyc: CPD-7033"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.78,
        "deltagerr": 0.4,
        "formula": "C5H12O",
        "id": "cpd24695",
        "inchikey": "QPRQEDXDYOZYLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "2-methyl-n-butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.50",
        "pkb": "1:6:-1.70",
        "smiles": "CCC(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxypropyl methyl sulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxypropyl methyl sulfide; 3-methylmercapto-1-propanol; 3-methylsulfanyl-1-propanol; 3-methylthiopropanol; gamma-methylmercaptopropyl alcohol; methionol; methylmercaptopropanol",
            "AraCyc: CPD-7037",
            "BrachyCyc: CPD-7037",
            "ChlamyCyc: CPD-7037",
            "CornCyc: CPD-7037",
            "MetaCyc: CPD-7037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.31,
        "deltagerr": 1.01,
        "formula": "C4H10OS",
        "id": "cpd24696",
        "inchikey": "CZUGFKJYCPYHHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "3-hydroxypropyl methyl sulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.95",
        "pkb": "1:5:-2.38",
        "smiles": "CSCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S2-",
        "abstract_compound": null,
        "aliases": [
            "Name: H2S; HS-; Hydrogen sulfide; Hydrogen-sulfide; Hydrogensulfide; S2-; Sulfide; hydrogen sulfide; hydrogen sulfide ion; sulfanediide; sulfide; sulfide(2-); sulfur(2-)",
            "AraCyc: CPD-7046; HS",
            "BiGG: h2s",
            "BrachyCyc: CPD-7046; HS",
            "KEGG: C00283",
            "MetaCyc: CPD-7046; CPD-846; HS"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.31,
        "deltagerr": 0.71,
        "formula": "HS",
        "id": "cpd24697",
        "inchikey": "RWSOTUBLDIXVET-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00239",
        "mass": 34.0,
        "name": "S2-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[SH-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxylaminobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxylaminobenzoate",
            "MetaCyc: CPD-705"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.03,
        "deltagerr": 1.03,
        "formula": "C7H6NO3",
        "id": "cpd24698",
        "inchikey": "ZIJKJLVJUJMAOP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "4-hydroxylaminobenzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:13.38;1:10:4.80;1:11:15.13",
        "pkb": "1:8:3.54;1:11:-2.82",
        "smiles": "O=C([O-])c1ccc(NO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-pyridinedicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-pyridinedicarboxylate",
            "MetaCyc: CPD-7050",
            "PlantCyc: CPD-7050",
            "SoyCyc: CPD-7050"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -94.52,
        "deltagerr": 0.79,
        "formula": "C7H3NO4",
        "id": "cpd24699",
        "inchikey": "MJIVRKPEXXHNJT-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "2,4-pyridinedicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.93;1:12:0.87",
        "pkb": "1:8:6.12",
        "smiles": "O=C([O-])c1ccnc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine; TFP; Trifluoperazine; trifluoperazine",
            "CornCyc: CPD-7051",
            "KEGG: C07168",
            "MetaCyc: CPD-4506; CPD-7051",
            "PlantCyc: CPD-7051"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25F3N3S",
        "id": "cpd24700",
        "inchikey": "ZEWQUBUPAILYHI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd04421",
        "mass": 407.0,
        "name": "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:2:-5.56;1:18:2.20;1:23:7.99",
        "smiles": "C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(Hydroxypropyl)phenylarsinic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(Hydroxypropyl)phenylarsinic acid; phenylarsine oxide",
            "CornCyc: CPD-7058",
            "MetaCyc: CPD-7058",
            "PlantCyc: CPD-7058"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12AsO3",
        "id": "cpd24701",
        "inchikey": "AAUAODOXPIIHAN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "2-(Hydroxypropyl)phenylarsinic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.01;1:13:5.61",
        "pkb": "1:11:-2.91",
        "smiles": "CC(O)C[As](=O)([O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pheide b",
        "abstract_compound": null,
        "aliases": [
            "Name: pheide b; pheophorbide b",
            "AraCyc: CPD-7062",
            "CornCyc: CPD-7062",
            "MetaCyc: CPD-7062",
            "PlantCyc: CPD-7062"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H33N4O6",
        "id": "cpd24702",
        "inchikey": "PROPHBCDMQAJMH-HSJXTSEBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.0,
        "name": "pheide b",
        "notes": [
            "GC"
        ],
        "pka": "1:31:11.59;1:36:16.36;1:39:16.99;1:42:3.50",
        "pkb": "1:37:4.05;1:38:4.71;1:40:-8.29;1:44:-7.27",
        "smiles": "C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-erythro-methylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-3-methylmalate; D-erythro-3-methylmalate; beta-erythro-methylmalate; beta-methyl-D-malate; erythro-beta-methyl-D-malate",
            "MetaCyc: CPD-7066"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.05,
        "deltagerr": 0.34,
        "formula": "C5H6O5",
        "id": "cpd24703",
        "inchikey": "NPYQJIHHTGFBLN-STHAYSLISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "beta-erythro-methylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.06;1:7:5.26;1:10:3.39",
        "pkb": "1:6:-4.01",
        "smiles": "C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "naringin dihydrochalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: naringin dihydrochalcone",
            "MetaCyc: CPD-7067"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -402.16,
        "deltagerr": 3.78,
        "formula": "C27H34O14",
        "id": "cpd24704",
        "inchikey": "CWBZAESOUBENAP-IKACCGSXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.0,
        "name": "naringin dihydrochalcone",
        "notes": [
            "GC"
        ],
        "pka": "1:29:9.50;1:31:8.75;1:32:10.23;1:33:13.32;1:34:14.85;1:35:14.10;1:36:12.73;1:37:12.11",
        "pkb": "1:29:-5.96;1:31:-4.66;1:32:-4.66;1:33:-3.61;1:34:-3.65;1:35:-3.68;1:36:-3.69;1:37:-3.95",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neohesperidin dihydrochalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: neohesperidin dihydrochalcone",
            "MetaCyc: CPD-7069"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -426.99,
        "deltagerr": 4.03,
        "formula": "C28H36O15",
        "id": "cpd24705",
        "inchikey": "RLZYBHOBTOBLGG-PJOVQGMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.0,
        "name": "neohesperidin dihydrochalcone",
        "notes": [
            "GC"
        ],
        "pka": "1:30:9.74;1:31:8.80;1:32:10.33;1:34:13.19;1:35:13.93;1:36:14.80;1:37:12.49;1:38:11.95",
        "pkb": "1:30:-5.10;1:31:-4.66;1:32:-4.66;1:34:-3.65;1:35:-3.68;1:36:-3.68;1:37:-3.95;1:38:-3.95",
        "smiles": "COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hesperitin-7-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: hesperitin-7-O-beta-D-glucoside",
            "CornCyc: CPD-7073",
            "MetaCyc: CPD-7073",
            "PlantCyc: CPD-7073",
            "PoplarCyc: CPD-7073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -297.12,
        "deltagerr": 3.29,
        "formula": "C22H24O11",
        "id": "cpd24706",
        "inchikey": "ADSYMQORONDIDD-KTTVMXGCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "hesperitin-7-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.87;1:23:14.98;1:24:9.82;1:25:8.61;1:27:13.20;1:28:14.40;1:29:12.20",
        "pkb": "1:23:-2.98;1:24:-5.11;1:25:-5.11;1:27:-3.65;1:28:-3.68;1:29:-3.95;1:33:-4.40",
        "smiles": "COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "KCN",
        "abstract_compound": null,
        "aliases": [
            "Name: KCN; kalium cyanid; potassium cyanide",
            "AraCyc: CPD-7082",
            "CornCyc: CPD-7082",
            "EcoCyc: CPD-7082",
            "MetaCyc: CPD-7082",
            "PlantCyc: CPD-7082"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHKN",
        "id": "cpd24707",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 65.116,
        "name": "KCN",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#C~[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenylthiocarbamide",
        "abstract_compound": null,
        "aliases": [
            "Name: phenylthiocarbamide; phenylthiourea",
            "MetaCyc: CPD-7084",
            "PlantCyc: CPD-7084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.14,
        "deltagerr": 4.36,
        "formula": "C7H8N2S",
        "id": "cpd24708",
        "inchikey": "FULZLIGZKMKICU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "phenylthiocarbamide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:0.86",
        "pkb": "1:9:15.00",
        "smiles": "N/C([S-])=[NH+]/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phytocassane A",
        "abstract_compound": null,
        "aliases": [
            "Name: (2beta,14alpha)-2-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione; (3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione; 2beta-hydroxy-12,15-cassadiene-3,11-dione; phytocassane A",
            "MetaCyc: CPD-7094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.54,
        "deltagerr": 4.09,
        "formula": "C20H28O3",
        "id": "cpd24709",
        "inchikey": "XVEOIKIXOSKAFL-HLVXAQHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "phytocassane A",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.42;1:22:13.37",
        "pkb": "1:21:-4.69;1:22:-3.51;1:23:-8.07",
        "smiles": "C=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@]32C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxyhumulone",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxyhumulone; diprenylphlorisovalerophenone",
            "BrachyCyc: CPD-7105",
            "ChlamyCyc: CPD-7105",
            "MetaCyc: CPD-7105",
            "PlantCyc: CPD-7105",
            "RiceCyc: CPD-7105"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 200.78,
        "deltagerr": 2.44,
        "formula": "C21H30O4",
        "id": "cpd24710",
        "inchikey": "NQYBQBZOHCACCR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "deoxyhumulone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.00;1:23:7.61;1:24:9.46;1:25:10.76",
        "pkb": "1:22:-7.78;1:23:-6.43;1:24:-4.66;1:25:-4.66",
        "smiles": "CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxycohumulone",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxycohumulone; diprenylphlorisobutyrophenone",
            "BrachyCyc: CPD-7107",
            "ChlamyCyc: CPD-7107",
            "MetaCyc: CPD-7107",
            "PlantCyc: CPD-7107",
            "RiceCyc: CPD-7107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.62,
        "deltagerr": 2.41,
        "formula": "C20H28O4",
        "id": "cpd24711",
        "inchikey": "KKFIZYKKQLWBKH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "deoxycohumulone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.34;1:22:7.61;1:23:9.45;1:24:10.75",
        "pkb": "1:21:-7.82;1:22:-6.43;1:23:-4.66;1:24:-4.66",
        "smiles": "CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cohumulone",
        "abstract_compound": null,
        "aliases": [
            "Name: cohumulone",
            "MetaCyc: CPD-7108",
            "PlantCyc: CPD-7108",
            "RiceCyc: CPD-7108",
            "SorghumCyc: CPD-7108"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -76.13,
        "deltagerr": 2.76,
        "formula": "C20H26O5",
        "id": "cpd24712",
        "inchikey": "DRSITEVYZGOOQG-HXUWFJFHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "cohumulone",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.41;1:23:6.24;1:25:12.90",
        "pkb": "1:21:-8.77;1:22:-7.41;1:23:-6.98;1:25:-4.24",
        "smiles": "CC(C)=CCC1=C([O-])[C@](O)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-prenylphlorisovalerophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-prenylphlorisovalerophenone; PPIVP; compound-X",
            "BrachyCyc: CPD-7109",
            "ChlamyCyc: CPD-7109",
            "MetaCyc: CPD-7109",
            "PlantCyc: CPD-7109",
            "RiceCyc: CPD-7109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.02,
        "deltagerr": 1.91,
        "formula": "C16H22O4",
        "id": "cpd24713",
        "inchikey": "LWLGKGHHVBVDKB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "4-prenylphlorisovalerophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.02;1:17:7.79;1:19:10.87;1:20:9.56",
        "pkb": "1:17:-6.38;1:18:-7.77;1:19:-4.61;1:20:-4.66",
        "smiles": "CC(C)=CCc1c(O)cc(O)c(C(=O)CC(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "colupulone",
        "abstract_compound": null,
        "aliases": [
            "Name: colupulone",
            "MetaCyc: CPD-7111"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.51,
        "deltagerr": 2.54,
        "formula": "C25H35O4",
        "id": "cpd24714",
        "inchikey": "UNCDMWKTFLUPHZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "colupulone",
        "notes": [
            "GC"
        ],
        "pka": "1:27:4.93;1:28:8.10",
        "pkb": "1:26:-8.39;1:27:-7.20;1:28:-6.15",
        "smiles": "CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iso-cohumulone",
        "abstract_compound": null,
        "aliases": [
            "Name: iso-cohumulone",
            "MetaCyc: CPD-7115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 201.65,
        "deltagerr": 2.31,
        "formula": "C20H28O4",
        "id": "cpd24715",
        "inchikey": "PUGYKQZROLGNEF-FZCLLLDFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "iso-cohumulone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.70;1:24:12.16",
        "pkb": "1:21:-8.03;1:22:-8.86;1:24:-4.04",
        "smiles": "CC(C)=CCC(=O)[C@]1(O)C=C(C(=O)C(C)C)C(=O)C1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-cyclopenten-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-cyclopenten-1-one; iso-humulone",
            "MetaCyc: CPD-7116"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -83.85,
        "deltagerr": 1.86,
        "formula": "C21H29O5",
        "id": "cpd24716",
        "inchikey": "QARXXMMQVDCYGZ-FXMQYSIJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "2-cyclopenten-1-one",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.64;1:25:0.60;1:26:11.90",
        "pkb": "1:22:-9.65;1:23:-8.21;1:25:-9.10;1:26:-4.37",
        "smiles": "CC(C)=CCC(=O)[C@]1(O)C([O-])=C(C(=O)CC(C)C)C(=O)C1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xanthogalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: xanthogalenol",
            "MetaCyc: CPD-7121"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 86.22,
        "deltagerr": 3.46,
        "formula": "C21H21O5",
        "id": "cpd24717",
        "inchikey": "ALGFNVZQNNGHPA-YRNVUSSQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "xanthogalenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
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        "source": "Primary Database"
    },
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        "abbreviation": "4'-O-methylxanthohumol",
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            "Name: 2',4-dihydroxy-4',6'-dimethoxy-3'-prenylchalcone; 4'-O-methylxanthohumol",
            "MetaCyc: CPD-7122"
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        "name": "4'-O-methylxanthohumol",
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        "source": "Primary Database"
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        "abbreviation": "3'-geranylchalconaringenin",
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        "aliases": [
            "Name: 3'-geranylchalconaringenin",
            "MetaCyc: CPD-7123"
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        "name": "3'-geranylchalconaringenin",
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    },
    {
        "abbreviation": "3',5'-diprenylchalconaringenin",
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        "aliases": [
            "Name: 3',5'-diprenylchalconaringenin",
            "MetaCyc: CPD-7124"
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        "name": "3',5'-diprenylchalconaringenin",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-prenylxanthohumol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-prenylxanthohumol",
            "MetaCyc: CPD-7125"
        ],
        "charge": -1,
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        "deltag": 189.06,
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        "formula": "C26H29O5",
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        "name": "5'-prenylxanthohumol",
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        "source": "Primary Database"
    },
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        "abbreviation": "flavokawin",
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        "aliases": [
            "Name: flavokawin",
            "MetaCyc: CPD-7126"
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        "mass": 300.0,
        "name": "flavokawin",
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        "smiles": "COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xanthohumol B",
        "abstract_compound": null,
        "aliases": [
            "Name: xanthohumol B",
            "MetaCyc: CPD-7127"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.67,
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        "name": "xanthohumol B",
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        "smiles": "COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)CC(O)C(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xanthohumol C",
        "abstract_compound": null,
        "aliases": [
            "Name: xanthohumol C",
            "MetaCyc: CPD-7128"
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        "name": "xanthohumol C",
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        "source": "Primary Database"
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        "abbreviation": "xanthohumol D",
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        "aliases": [
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            "MetaCyc: CPD-7129"
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        "name": "xanthohumol D",
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        "source": "Primary Database"
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    {
        "abbreviation": "xanthohumol E",
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        "aliases": [
            "Name: xanthohumol E",
            "MetaCyc: CPD-7130"
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        "mass": 406.0,
        "name": "xanthohumol E",
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        "smiles": "CC(C)=CCc1c(O)c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1O)OC(C)(C)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,beta-dihydroxanthohumol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,beta-dihydroxanthohumol",
            "MetaCyc: CPD-7131"
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        "mass": 356.0,
        "name": "alpha,beta-dihydroxanthohumol",
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        "abbreviation": "iso-dehydrocycloxanthohumol hydrate",
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            "MetaCyc: CPD-7132"
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        "name": "iso-dehydrocycloxanthohumol hydrate",
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        "pka": "1:22:9.05;1:24:14.11;1:25:7.55",
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        "source": "Primary Database"
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        "abbreviation": "isoxanthohumol",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-7134"
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        "comprised_of": null,
        "deltag": 79.53,
        "deltagerr": 2.62,
        "formula": "C21H22O5",
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        "is_core": 1,
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        "mass": 354.0,
        "name": "isoxanthohumol",
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        "source": "Primary Database"
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        "abbreviation": "pelargonidin-3,5-diglucoside",
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        "aliases": [
            "Name: pelargonidin-3,5-di-O-beta-D-glucoside; pelargonidin-3,5-diglucoside",
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            "BrachyCyc: CPD-7137",
            "CornCyc: CPD-7137",
            "MaizeCyc: CPD-7137",
            "MetaCyc: CPD-7137"
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        "mass": 594.0,
        "name": "pelargonidin-3,5-diglucoside",
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        "source": "Primary Database"
    },
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        "abbreviation": "cyanidin-3,5-diglucoside",
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        "aliases": [
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            "AraCyc: CPD-7138",
            "CornCyc: CPD-7138",
            "MetaCyc: CPD-7138",
            "PlantCyc: CPD-7138",
            "PoplarCyc: CPD-7138"
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        "linked_compound": null,
        "mass": 610.0,
        "name": "cyanidin-3,5-diglucoside",
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    },
    {
        "abbreviation": "delphinidin 3-rhamnoglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-rutinoside; delphinidin 3-rhamnoglucoside; delphinidin 3-rutinoside; tulipanin",
            "MetaCyc: CPD-7145"
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        "deltag": 10000000.0,
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        "mass": 610.0,
        "name": "delphinidin 3-rhamnoglucoside",
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    {
        "abbreviation": "6-isobutyl-4-hydroxy-2-pyrone",
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        "aliases": [
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            "AraCyc: CPD-7146",
            "CornCyc: CPD-7146",
            "MaizeCyc: CPD-7146",
            "MetaCyc: CPD-7146",
            "RiceCyc: CPD-7146"
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        "mass": 168.0,
        "name": "6-isobutyl-4-hydroxy-2-pyrone",
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        "smiles": "CC(C)Cc1cc(O)cc(=O)o1",
        "source": "Primary Database"
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        "abbreviation": "6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone",
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        "aliases": [
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            "AraCyc: CPD-7147",
            "CornCyc: CPD-7147",
            "MetaCyc: CPD-7147",
            "RiceCyc: CPD-7147",
            "SorghumCyc: CPD-7147"
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        "formula": "C11H14O4",
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        "mass": 210.0,
        "name": "6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone",
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        "smiles": "CC(C)CC(=O)Cc1cc(O)cc(=O)o1",
        "source": "Primary Database"
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    {
        "abbreviation": "pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside",
            "AraCyc: CPD-7150",
            "CornCyc: CPD-7150",
            "MaizeCyc: CPD-7150",
            "MetaCyc: CPD-7150",
            "PlantCyc: CPD-7150"
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        "inchikey": "XVAALFVCJHPAIQ-ZMRBJMMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.0,
        "name": "pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:38:8.31;1:39:6.66;1:40:11.88;1:41:9.27;1:45:14.22;1:46:13.65;1:47:12.37;1:48:12.84",
        "pkb": "1:38:-5.58;1:39:-5.92;1:40:-6.28;1:41:-6.30;1:45:-3.68;1:46:-3.68;1:47:-3.95;1:48:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside",
            "AraCyc: CPD-7151",
            "CornCyc: CPD-7151",
            "MaizeCyc: CPD-7151",
            "MetaCyc: CPD-7151",
            "PlantCyc: CPD-7151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36O17",
        "id": "cpd24736",
        "inchikey": "GBDTYZCMNRLPES-NFETXEPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.0,
        "name": "pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:38:9.44;1:39:8.33;1:40:6.66;1:43:13.18;1:44:13.92;1:45:14.79;1:46:11.93;1:47:12.48",
        "pkb": "1:38:-5.95;1:39:-5.58;1:40:-5.92;1:43:-3.65;1:44:-3.68;1:45:-3.68;1:46:-3.95;1:47:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1OC(Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-demethylubiquinol-9",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-demethylubiquinol-9",
            "AraCyc: CPD-7158",
            "BrachyCyc: CPD-7158",
            "ChlamyCyc: CPD-7158",
            "CornCyc: CPD-7158",
            "MetaCyc: CPD-7158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 870.93,
        "deltagerr": 5.78,
        "formula": "C53H82O4",
        "id": "cpd24737",
        "inchikey": "ALAJATOGWWBPQT-NSCWJZNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 782.0,
        "name": "3-demethylubiquinol-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:14.48;1:55:9.96;1:56:11.51",
        "pkb": "1:54:-5.97;1:55:-4.78;1:56:-5.13;1:57:-4.96",
        "smiles": "COc1c(O)c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dihydroxy-6-pentylbenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-Dihydroxy-6-pentylbenzoate; 2,4-dihydroxy-6-pentylbenzoic acid; Olivetolic acid; beta-resorcyclic acid; olivetolate; olivetolic acid",
            "KEGG: C20417",
            "MetaCyc: CPD-7165",
            "PlantCyc: CPD-7165"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 3.63,
        "deltagerr": 1.15,
        "formula": "C12H15O4",
        "id": "cpd24738",
        "inchikey": "SXFKFRRXJUJGSS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "2,4-dihydroxy-6-pentylbenzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.89;1:13:13.49;1:15:2.95",
        "pkb": "1:12:-5.77;1:13:-6.00",
        "smiles": "CCCCCc1cc(O)cc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CBGA",
        "abstract_compound": null,
        "aliases": [
            "Name: CBGA; Cannabigerolate; cannabigerolate; cannabigerolic acid",
            "AraCyc: CPD-7166",
            "CornCyc: CPD-7166",
            "KEGG: C20406",
            "MetaCyc: CPD-7166",
            "PlantCyc: CPD-7166"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 210.8,
        "deltagerr": 1.99,
        "formula": "C22H31O4",
        "id": "cpd24739",
        "inchikey": "SEEZIOZEUUMJME-FOWTUZBSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "CBGA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.70;1:13:13.07;1:25:2.92",
        "pkb": "1:12:-5.82;1:13:-6.05",
        "smiles": "CCCCCc1cc(O)c(C/C=C(\\C)CCC=C(C)C)c(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid; THCA; delta9-tetrahydrocannabinolate; delta9-tetrahydrocannabinolic acid",
            "AraCyc: CPD-7169",
            "CornCyc: CPD-7169",
            "MetaCyc: CPD-7169",
            "PlantCyc: CPD-7169",
            "SoyCyc: CPD-7169"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.66,
        "deltagerr": 2.58,
        "formula": "C22H29O4",
        "id": "cpd24740",
        "inchikey": "UCONUSSAWGCZMV-HZPDHXFCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:12.21;1:25:2.89",
        "pkb": "1:23:-6.11;1:26:-4.91",
        "smiles": "CCCCCc1cc2c(c(O)c1C(=O)[O-])[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid; CBCA; cannabichromenate; cannabichromenic acid",
            "MetaCyc: CPD-7171",
            "PlantCyc: CPD-7171"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 189.32,
        "deltagerr": 2.44,
        "formula": "C22H29O4",
        "id": "cpd24741",
        "inchikey": "HRHJHXJQMNWQTF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:12.43;1:24:2.87",
        "pkb": "1:23:-6.12;1:26:-4.93",
        "smiles": "CCCCCc1cc2c(c(O)c1C(=O)[O-])C=CC(C)(CCC=C(C)C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CBNRA",
        "abstract_compound": null,
        "aliases": [
            "Name: CBNRA; cannabinerolate; cannabinerolic acid",
            "MetaCyc: CPD-7175",
            "PlantCyc: CPD-7175"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 210.8,
        "deltagerr": 1.99,
        "formula": "C22H31O4",
        "id": "cpd24742",
        "inchikey": "SEEZIOZEUUMJME-VBKFSLOCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "CBNRA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:9.70;1:24:13.07;1:25:2.92",
        "pkb": "1:23:-5.82;1:24:-6.05",
        "smiles": "CCCCCc1cc(O)c(C/C=C(/C)CCC=C(C)C)c(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-7188",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-7188",
            "CornCyc: CPD-7188",
            "MetaCyc: CPD-7188"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H95N3O31R",
        "id": "cpd24743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-7188",
        "notes": [
            "GC"
        ],
        "pka": "1:58:13.08;1:59:12.02;1:75:13.95;1:76:11.59;1:77:12.67;1:78:12.34;1:79:2.85",
        "pkb": "1:65:1.80;1:75:-3.69;1:76:-3.95;1:77:-3.95;1:78:-3.96",
        "smiles": "*C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22alpha)-hydroxy-sitosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22alpha)-hydroxy-sitosterol; 22-OH-SIT; 22-OH-sitosterol",
            "AraCyc: CPD-7190",
            "CornCyc: CPD-7190",
            "MetaCyc: CPD-7190",
            "RiceCyc: CPD-7190",
            "SorghumCyc: CPD-7190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.04,
        "deltagerr": 6.93,
        "formula": "C29H50O2",
        "id": "cpd24744",
        "inchikey": "YCZQDKIUGZGCAN-REJZWNMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.0,
        "name": "(22alpha)-hydroxy-sitosterol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:18.20;1:31:19.88",
        "pkb": "1:30:-1.47;1:31:-0.59",
        "smiles": "CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22alpha)-hydroxy-isofucosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22alpha)-hydroxy-isofucosterol",
            "AraCyc: CPD-7191",
            "CornCyc: CPD-7191",
            "MetaCyc: CPD-7191",
            "RiceCyc: CPD-7191",
            "SorghumCyc: CPD-7191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.76,
        "deltagerr": 6.93,
        "formula": "C29H48O2",
        "id": "cpd24745",
        "inchikey": "IYBGBNAVLWUPQU-YFTYSLQTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "(22alpha)-hydroxy-isofucosterol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:18.20;1:31:19.76",
        "pkb": "1:30:-1.48;1:31:-0.63",
        "smiles": "C/C=C(/C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22alpha)-hydroxy-cholestanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22alpha)-hydroxy-cholestanol; 22-OH-CHN; 22-OH-cholestanol",
            "AraCyc: CPD-7192",
            "CornCyc: CPD-7192",
            "MetaCyc: CPD-7192",
            "RiceCyc: CPD-7192",
            "SorghumCyc: CPD-7192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.85,
        "deltagerr": 7.22,
        "formula": "C27H48O2",
        "id": "cpd24746",
        "inchikey": "IPYACDRNRIVGLI-DNFOGROMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "(22alpha)-hydroxy-cholestanol",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.30;1:29:19.48",
        "pkb": "1:28:-1.47;1:29:-0.72",
        "smiles": "CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cholestanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5alpha-cholestan-3alpha-ol; cholestanol; epi-cholestanol; epidihydrocholesterin",
            "AraCyc: CPD-7193",
            "CornCyc: CPD-7193",
            "MetaCyc: CPD-7193",
            "RiceCyc: CPD-7193",
            "SorghumCyc: CPD-7193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.81,
        "deltagerr": 7.21,
        "formula": "C27H48O",
        "id": "cpd24747",
        "inchikey": "QYIXCDOBOSTCEI-FBVYSKEZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.0,
        "name": "cholestanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.30",
        "pkb": "1:28:-1.36",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al",
            "AraCyc: CPD-7197",
            "MetaCyc: CPD-7197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.02,
        "deltagerr": 7.47,
        "formula": "C27H36O3",
        "id": "cpd24748",
        "inchikey": "QZOYIQGWDBXSHB-XLGKAWHDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:15.14",
        "pkb": "1:28:-4.59;1:29:-2.74;1:30:-3.99",
        "smiles": "CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)/C=C/C12OC1(C)CC(O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al",
            "AraCyc: CPD-7198",
            "MetaCyc: CPD-7198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H36O3",
        "id": "cpd24749",
        "inchikey": "DTXLMVIHOKFQAR-KJJRRPHQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al",
        "notes": [
            "GC"
        ],
        "pka": "1:29:15.27;1:30:14.04",
        "pkb": "1:28:-4.30;1:29:-2.74;1:30:-3.20",
        "smiles": "C/C(C=C=C1C(C)(C)CC(O)CC1(C)O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-9-apo-delta-caroten-9-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-9-apo-delta-caroten-9-one",
            "AraCyc: CPD-7199",
            "CornCyc: CPD-7199",
            "MetaCyc: CPD-7199",
            "PlantCyc: CPD-7199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.97,
        "deltagerr": 1.85,
        "formula": "C13H20O2",
        "id": "cpd24750",
        "inchikey": "FDSNVAKZRJLMJN-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "3-hydroxy-9-apo-delta-caroten-9-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.83;1:15:18.22",
        "pkb": "1:14:-4.91;1:15:-1.39",
        "smiles": "CC(=O)/C=C/C1C(C)=CC(O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-9-apo-beta-caroten-9-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-9-apo-beta-caroten-9-one; 3-hydroxy-beta-ionone",
            "AraCyc: CPD-7200",
            "CornCyc: CPD-7200",
            "MetaCyc: CPD-7200",
            "PlantCyc: CPD-7200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.83,
        "deltagerr": 1.85,
        "formula": "C13H20O2",
        "id": "cpd24751",
        "inchikey": "HFRZSVYKDDZRQY-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "3-hydroxy-9-apo-beta-caroten-9-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.71;1:15:18.91",
        "pkb": "1:14:-4.70;1:15:-1.09",
        "smiles": "CC(=O)/C=C/C1=C(C)CC(O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-9-apo-beta-caroten-9-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-9-apo-beta-caroten-9-one; grasshopper ketone",
            "AraCyc: CPD-7201",
            "MetaCyc: CPD-7201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H20O3",
        "id": "cpd24752",
        "inchikey": "QMXLZUOHZGYGDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-9-apo-beta-caroten-9-one",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.55;1:15:15.26;1:16:14.01",
        "pkb": "1:14:-5.30;1:15:-2.74;1:16:-3.22",
        "smiles": "CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-dial",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-dial",
            "AraCyc: CPD-7202",
            "ChlamyCyc: CPD-7202",
            "CornCyc: CPD-7202",
            "MetaCyc: CPD-7202",
            "PlantCyc: CPD-7202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 205.65,
        "deltagerr": 1.91,
        "formula": "C14H16O2",
        "id": "cpd24753",
        "inchikey": "QXJSYJRWEUENRT-PSAUJTBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-dial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.00;1:16:-4.60",
        "smiles": "CC(/C=C/C=O)=C\\C=C\\C=C(C)\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-epoxy-3-hydroxy-9-apo-beta-caroten-9-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-epoxy-3-hydroxy-9-apo-beta-caroten-9-one",
            "AraCyc: CPD-7203",
            "CornCyc: CPD-7203",
            "MetaCyc: CPD-7203",
            "PlantCyc: CPD-7203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.06,
        "deltagerr": 6.4,
        "formula": "C13H20O3",
        "id": "cpd24754",
        "inchikey": "VYKLRWGPNUVKNC-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "5,6-epoxy-3-hydroxy-9-apo-beta-caroten-9-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:19.83;1:15:15.14",
        "pkb": "1:14:-6.06;1:15:-2.74;1:16:-4.27",
        "smiles": "CC(=O)/C=C/C12OC1(C)CC(O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E,8E,10E,12E)-2,6,11-trimethyltetradeca-2,4,6,8,10,12-hexaenedial",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyltetradeca-2,4,6,8,10,12-hexaenedial; 2,6,11-trimethyltetradeca-hexaenedial; 4,9,13-trimethyltetradeca-2,4,6,8,10,12-hexaene-1,14-dial; 8',10-diapocarotene-8',10-dial",
            "AraCyc: CPD-7207",
            "CornCyc: CPD-7207",
            "MetaCyc: CPD-7207",
            "PlantCyc: CPD-7207"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 267.67,
        "deltagerr": 2.37,
        "formula": "C17H20O2",
        "id": "cpd24755",
        "inchikey": "OATKIQKYFYPALV-LIIBWLHSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "(2E,4E,6E,8E,10E,12E)-2,6,11-trimethyltetradeca-2,4,6,8,10,12-hexaenedial",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-4.54;1:19:-3.93",
        "smiles": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylphospho-phosphonoacetyl-L-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylphospho-phosphonoacetyl-L-ornithine; PALAO",
            "MetaCyc: CPD-7225"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -344.59,
        "deltagerr": 1.43,
        "formula": "C9H15N2O7P",
        "id": "cpd24756",
        "inchikey": "KUGZSRGMHASJIM-ZETCQYMHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "N-acetylphospho-phosphonoacetyl-L-ornithine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.88;1:11:15.38;1:14:3.79;1:16:8.31;1:18:1.66",
        "pkb": "1:12:-1.80",
        "smiles": "CC(=O)N[C@@H](CCCNC(=O)CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24R)-24-hydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-24-hydroxycholesterol; (24R)-cholest-5-ene-3-beta,24-diol; (24R)-cholest-5-ene-3beta,24-diol",
            "MetaCyc: CPD-7240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.47,
        "deltagerr": 6.91,
        "formula": "C27H46O2",
        "id": "cpd24757",
        "inchikey": "IOWMKBFJCNLRTC-RNCHBCSGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0,
        "name": "(24R)-24-hydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.20;1:29:18.78",
        "pkb": "1:28:-1.59;1:29:-0.95",
        "smiles": "CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA",
            "AraCyc: CPD-7243",
            "CornCyc: CPD-7243",
            "MetaCyc: CPD-7243"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -841.77,
        "deltagerr": 8.08,
        "formula": "C48H74N7O20P3S",
        "id": "cpd24758",
        "inchikey": "QVDPWQVOSKJUES-JMOYVIBVSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1197.0,
        "name": "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:60:12.61;1:64:0.92;1:66:5.94;1:67:0.83;1:69:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:60:-3.87",
        "smiles": "C/C(=C\\CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone; 2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione; 4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid; 4,5-dioxo-3alpha,4,5,6,7,8,9,9beta-octahydro-1H pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate; 4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate; coenzyme PQQ; methoxatin",
            "MetaCyc: CPD-7245"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -204.45,
        "deltagerr": 3.96,
        "formula": "C14H5N2O8",
        "id": "cpd24759",
        "inchikey": "OXKICPFMIQVYCB-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:11.52;1:19:3.24;1:21:2.63;1:23:3.81",
        "pkb": "1:16:-3.60",
        "smiles": "O=C([O-])C1=NC2=C(c3[nH]c(C(=O)[O-])cc3C(=O)C2=O)C(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peroxiredoxin-(S-hydroxy-S-oxocysteine)",
        "abstract_compound": null,
        "aliases": [
            "Name: a [peroxiredoxin]-(S-hydroxy-S-oxocysteine); peroxiredoxin-(S-hydroxy-S-oxocysteine)",
            "AraCyc: CPD-7250",
            "BrachyCyc: CPD-7250",
            "ChlamyCyc: CPD-7250",
            "CornCyc: CPD-7250",
            "MetaCyc: CPD-7250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5NO3R2S",
        "id": "cpd24760",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peroxiredoxin-(S-hydroxy-S-oxocysteine)",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.17;1:6:1.51",
        "pkb": "1:4:7.43;1:5:-7.60",
        "smiles": "*[NH2+][C@@H](CS(=O)[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peroxiredoxin-(S-hydroxycysteine)",
        "abstract_compound": null,
        "aliases": [
            "Name: a [peroxiredoxin]-(S-hydroxycysteine); peroxiredoxin-(S-hydroxycysteine)",
            "AraCyc: CPD-7251",
            "BrachyCyc: CPD-7251",
            "ChlamyCyc: CPD-7251",
            "CornCyc: CPD-7251",
            "MetaCyc: CPD-7251"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R2S",
        "id": "cpd24761",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peroxiredoxin-(S-hydroxycysteine)",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:6:13.95",
        "pkb": "1:4:6.80;1:5:-7.61;1:6:-3.26",
        "smiles": "*[NH2+][C@@H](CSO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-7263",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-7263",
            "AraCyc: CPD-7263",
            "CornCyc: CPD-7263",
            "MetaCyc: CPD-7263",
            "PoplarCyc: CPD-7263",
            "SoyCyc: CPD-7263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H47N2O21R",
        "id": "cpd24762",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-7263",
        "notes": [
            "GC"
        ],
        "pka": "1:29:11.80;1:30:11.38;1:36:13.51;1:37:13.03;1:40:14.46;1:41:15.04;1:42:12.55;1:43:12.17",
        "pkb": "1:36:-3.65;1:37:-3.65;1:40:-3.68;1:41:-3.68;1:42:-3.95;1:43:-3.95",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-7265",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-7265",
            "AraCyc: CPD-7265",
            "CornCyc: CPD-7265",
            "MetaCyc: CPD-7265",
            "PoplarCyc: CPD-7265",
            "SoyCyc: CPD-7265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H27N2O11R",
        "id": "cpd24763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-7265",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.04;1:18:11.53;1:19:15.06;1:20:14.57;1:23:13.41;1:24:14.11;1:25:12.82",
        "pkb": "1:19:-2.98;1:20:-2.98;1:21:-1.57;1:23:-3.63;1:24:-3.52;1:25:-3.52",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide; oligosaccharide with beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose at the reducing end",
            "MetaCyc: CPD-7266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H25O13R",
        "id": "cpd24764",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.57;1:18:14.07;1:19:13.63;1:20:12.99;1:21:12.47;1:22:12.00;1:23:11.23",
        "pkb": "1:16:-4.26;1:17:-3.65;1:18:-3.68;1:19:-3.68;1:20:-3.94;1:21:-3.95;1:22:-3.95;1:23:-4.39",
        "smiles": "*O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide; oligosaccharide with beta-D-xylopyranosyl-(1->4)-alpha-D-xylopyranose at the reducing end",
            "MetaCyc: CPD-7267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17O9R",
        "id": "cpd24765",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose-oligosaccharide",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.84;1:13:12.96;1:14:14.47;1:15:12.24;1:16:11.27",
        "pkb": "1:11:-3.84;1:12:-3.65;1:13:-3.68;1:14:-3.94;1:15:-3.95;1:16:-4.39;1:17:-4.33;1:18:-4.82",
        "smiles": "*O[C@@H]1CO[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA; (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl CoA",
            "AraCyc: CPD-7275",
            "CornCyc: CPD-7275",
            "MetaCyc: CPD-7275"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -900.06,
        "deltagerr": 8.1,
        "formula": "C48H76N7O21P3S",
        "id": "cpd24766",
        "inchikey": "PXHZOQNODUPJKC-MTLGCJAASA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1215.0,
        "name": "(24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:12.61;1:65:0.92;1:67:5.94;1:68:0.83;1:70:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:61:-3.87",
        "smiles": "C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phospho-5-S-methylthio-alpha-D-deoxyribofuranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phospho-5-S-methylthio-alpha-D-deoxyribofuranoside; 1-phospho-5-S-methylthiodeoxyribose; 1-phosphomethylthiodeoxyribose; 5-(methylsulfanyl)deoxyribose 1-phosphate; 5-methylthio-D-deoxyribose 1-phosphate; 5-methylthio-D-deoxyribose-1-phosphate; 5-methylthiodeoxyribose 1-phosphate; 5-methylthiodeoxyribose-1-phosphate; S-methyl-5-thio-D-deoxyribose 1-phosphate; S-methyl-5-thio-alpha-D-deoxyribose 1-phosphate; S5-methyl-5-thio-D-deoxyribose 1-phosphate; S5-methyl-5-thio-D-deoxyribose-1-phosphate",
            "MetaCyc: CPD-7298"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -187.12,
        "deltagerr": 1.15,
        "formula": "C6H11O6PS",
        "id": "cpd24767",
        "inchikey": "RYLZAJAHDRUQIT-JKUQZMGJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "1-phospho-5-S-methylthio-alpha-D-deoxyribofuranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.00;1:8:1.37;1:9:6.43",
        "pkb": "1:7:-3.24;1:11:-4.37",
        "smiles": "CSC[C@H]1O[C@@H](OP(=O)([O-])[O-])C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-nitrophenyl)validamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(4-nitrophenyl)validamine",
            "MetaCyc: CPD-7300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H18N2O6",
        "id": "cpd24768",
        "inchikey": "JXUGHMBEWUEHHW-YZJOIWJPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "N-(4-nitrophenyl)validamine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:16.59;1:16:15.67;1:17:15.01;1:18:14.11;1:19:12.95",
        "pkb": "1:14:1.82;1:16:-2.63;1:17:-3.32;1:18:-3.44;1:19:-3.60",
        "smiles": "O=[N+]([O-])c1ccc(NC2C[C@H](CO)C(O)[C@H](O)C2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol; 1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol; validamine",
            "MetaCyc: CPD-7301"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -1.6,
        "deltagerr": 1.7,
        "formula": "C7H16NO4",
        "id": "cpd24769",
        "inchikey": "GSQYAWMREAXBHF-UOYQFSTFSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.67;1:10:15.01;1:11:14.12;1:12:12.95",
        "pkb": "1:8:8.89;1:9:-2.63;1:10:-3.32;1:11:-3.44;1:12:-3.60",
        "smiles": "[NH3+][C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-methylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-methylphenol",
            "MetaCyc: CPD-7366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.15,
        "deltagerr": 1.05,
        "formula": "C7H9NO",
        "id": "cpd24770",
        "inchikey": "ZMXYNJXDULEQCK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "2-amino-4-methylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.69",
        "pkb": "1:8:4.74;1:9:-5.98",
        "smiles": "Cc1ccc(O)c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-amino-4-hydroxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-4-hydroxybenzaldehyde",
            "MetaCyc: CPD-7367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.29,
        "deltagerr": 1.05,
        "formula": "C7H7NO2",
        "id": "cpd24771",
        "inchikey": "LMGGPKYAWHDOLR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "3-amino-4-hydroxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.13",
        "pkb": "1:8:3.41;1:9:-8.25;1:10:-7.49",
        "smiles": "Nc1cc(C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-3-nitrobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-3-nitrobenzaldehyde",
            "MetaCyc: CPD-7368"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO4",
        "id": "cpd24772",
        "inchikey": "YTHJCZRFJGXPTL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "4-hydroxy-3-nitrobenzaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:10:4.68",
        "pkb": "1:9:-7.13;1:10:-8.19",
        "smiles": "O=Cc1ccc([O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pelargonidin 3-O-beta-D-caffeoylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pelargonidin 3-O-beta-D-caffeoylglucoside",
            "AraCyc: CPD-7383",
            "BrachyCyc: CPD-7383",
            "CornCyc: CPD-7383",
            "MetaCyc: CPD-7383",
            "PlantCyc: CPD-7383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O13",
        "id": "cpd24773",
        "inchikey": "OUWGZZOPFVOIFO-SHPGVJHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "pelargonidin 3-O-beta-D-caffeoylglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:8.39;1:32:7.53;1:33:12.06;1:34:6.40;1:35:9.28;1:37:13.30;1:38:14.74;1:39:12.66",
        "pkb": "1:31:-5.58;1:32:-5.87;1:33:-6.28;1:34:-5.97;1:35:-6.30;1:37:-3.65;1:38:-3.68;1:39:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pelargonidin 3-O-beta-D-p-coumaroylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pelargonidin 3-O-beta-D-p-coumaroylglucoside",
            "AraCyc: CPD-7384",
            "BrachyCyc: CPD-7384",
            "CornCyc: CPD-7384",
            "MetaCyc: CPD-7384",
            "PlantCyc: CPD-7384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.3,
        "deltagerr": 4.16,
        "formula": "C30H26O12",
        "id": "cpd24774",
        "inchikey": "VZPBBOAZFCREMQ-SHPGVJHPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "pelargonidin 3-O-beta-D-p-coumaroylglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:9.44;1:32:8.41;1:33:7.53;1:34:6.40;1:36:13.21;1:37:14.74;1:38:12.20",
        "pkb": "1:31:-5.95;1:32:-5.58;1:33:-5.87;1:34:-5.97;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:42:-4.40",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 5-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 5-O-beta-D-glucoside",
            "AraCyc: CPD-7386",
            "CornCyc: CPD-7386",
            "MetaCyc: CPD-7386",
            "PlantCyc: CPD-7386",
            "PoplarCyc: CPD-7386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H20O11",
        "id": "cpd24775",
        "inchikey": "PWORRIQTGXEXBH-GQUPQBGVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "cyanidin 5-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:23:7.00;1:24:8.23;1:25:11.61;1:26:6.03;1:27:13.21;1:28:14.42;1:29:12.32",
        "pkb": "1:22:-2.98;1:23:-5.92;1:24:-6.39;1:25:-6.34;1:26:-6.42;1:27:-3.65;1:28:-3.68;1:29:-3.95",
        "smiles": "[O-]c1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2[o+]c1-c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-pyrrolidinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-pyrrolidinol",
            "MetaCyc: CPD-7387"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 56.43,
        "deltagerr": 2.05,
        "formula": "C4H10NO",
        "id": "cpd24776",
        "inchikey": "JHHZLHWJQPUNKB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "3-pyrrolidinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.86",
        "pkb": "1:5:10.60;1:6:-2.86",
        "smiles": "OC1CC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butein 4'-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: butein 4'-beta-D-glucoside; butein 4'-glucoside; coreopsin",
            "MetaCyc: CPD-7390",
            "PlantCyc: CPD-7390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.16,
        "deltagerr": 2.05,
        "formula": "C21H22O10",
        "id": "cpd24777",
        "inchikey": "QMVODIKHHIRSGI-RWGOFXMDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "butein 4'-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.03;1:24:9.01;1:25:7.05;1:26:12.01;1:27:13.27;1:28:14.42;1:29:12.58",
        "pkb": "1:22:-2.98;1:24:-6.68;1:25:-6.97;1:26:-6.30;1:27:-3.65;1:28:-3.68;1:29:-3.95;1:31:-4.40",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isoliquiritigenin 4'-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one; 3-Hydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl hexopyranoside; isoliquiritigenin 4'-glucoside",
            "MetaCyc: CPD-7391",
            "PlantCyc: CPD-7391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.44,
        "deltagerr": 2.61,
        "formula": "C21H22O9",
        "id": "cpd24778",
        "inchikey": "XQWFHGOIUZFQPJ-LXGDFETPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "isoliquiritigenin 4'-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.03;1:23:9.04;1:25:7.05;1:26:13.20;1:27:14.42;1:28:12.20",
        "pkb": "1:22:-2.98;1:23:-6.35;1:25:-6.97;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:29:-5.38;1:30:-4.30",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulfuretin 6-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: sulfuretin 6-glucoside",
            "MetaCyc: CPD-7392",
            "PlantCyc: CPD-7392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -241.78,
        "deltagerr": 3.75,
        "formula": "C21H20O10",
        "id": "cpd24779",
        "inchikey": "MEHCTOVFPFJFEW-LTEMJKMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "sulfuretin 6-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.03;1:23:8.83;1:24:11.98;1:26:13.25;1:27:14.42;1:28:12.54",
        "pkb": "1:22:-2.98;1:23:-6.70;1:24:-6.31;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:29:-5.38;1:31:-4.30",
        "smiles": "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aminoatrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: aminoatrazine",
            "MetaCyc: CPD-7402"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 64.65,
        "deltagerr": 2.23,
        "formula": "C8H17N6",
        "id": "cpd24780",
        "inchikey": "WKVBVBLLDKCKBT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "aminoatrazine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.87;1:10:16.36;1:11:14.99",
        "pkb": "1:9:-7.67;1:10:-7.65;1:11:-8.16;1:12:9.20;1:13:2.50;1:14:-3.78",
        "smiles": "CCNc1nc(NC(C)C)nc(N)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "capsanthin-5,6-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: capsanthin-5,6-epoxide",
            "MetaCyc: CPD-7410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.92,
        "deltagerr": 8.32,
        "formula": "C40H56O4",
        "id": "cpd24781",
        "inchikey": "QAILMWKAKHIIHL-BMGREKGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "capsanthin-5,6-epoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:41:15.48;1:42:14.87",
        "pkb": "1:41:-2.71;1:42:-2.74;1:43:-5.00;1:44:-4.19",
        "smiles": "CC(/C=C/C=C(C)/C=C/C(=O)[C@@]1(C)C[C@H](O)CC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epsilon,psi-carotene-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: epsilon,psi-carotene-3-ol",
            "MetaCyc: CPD-7413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 771.71,
        "deltagerr": 5.1,
        "formula": "C40H56O",
        "id": "cpd24782",
        "inchikey": "DKHPMPVMENETGL-HMCJAKSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "epsilon,psi-carotene-3-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:18.22",
        "pkb": "1:41:-1.39",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CC(O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epsilon,epsilon-carotene-3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-epsilon,epsilon-carotene; epsilon,epsilon-carotene-3-diol",
            "AraCyc: CPD-7415",
            "CornCyc: CPD-7415",
            "MetaCyc: CPD-7415",
            "PlantCyc: CPD-7415",
            "RiceCyc: CPD-7415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 204.16,
        "deltagerr": 5.38,
        "formula": "C40H56O",
        "id": "cpd24783",
        "inchikey": "OYMLZZKQOAPEGO-DDNVNVBGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.0,
        "name": "epsilon,epsilon-carotene-3-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.22",
        "pkb": "1:41:-1.39",
        "smiles": "CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7',8'-dihydro-beta,psi-carotene-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7',8'-dihydro-beta,psi-carotene-3-ol; hydroxy-beta-zeacarotene",
            "AraCyc: CPD-7420",
            "MaizeCyc: CPD-7420",
            "MetaCyc: CPD-7420"
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        "name": "7',8'-dihydro-beta,psi-carotene-3-ol",
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        "pka": "1:41:18.91",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2-adamantanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-adamantanone; 2-adamantone; 2-oxoadamantane; adamantanone",
            "MetaCyc: CPD-743"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "pkb": "1:11:-7.48",
        "smiles": "O=C1C2CC3CC(C2)CC1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxyadamantan-2-one",
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        "aliases": [
            "Name: 5-hydroxyadamantan-2-one",
            "MetaCyc: CPD-744"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "name": "5-hydroxyadamantan-2-one",
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        "pka": "1:12:14.72",
        "pkb": "1:11:-7.48;1:12:-2.92",
        "smiles": "O=C1C2CC3CC1CC(O)(C3)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-oxahomoadamantan-5-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-oxahomoadamantan-5-one",
            "MetaCyc: CPD-745"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "4-oxahomoadamantan-5-one",
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        "pkb": "1:11:-7.08",
        "smiles": "O=C1OC2CC3CC(C2)CC1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxy-4-oxahomoadamantan-5-one",
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        "aliases": [
            "Name: 1-hydroxy-4-oxahomoadamantan-5-one",
            "MetaCyc: CPD-746"
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        "name": "1-hydroxy-4-oxahomoadamantan-5-one",
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        "smiles": "O=C1OC2CC3CC1CC(O)(C3)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-methylthiobutylhydroximoyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
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            "BrachyCyc: CPD-7546",
            "MetaCyc: CPD-7546",
            "PlantCyc: CPD-7546"
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        "name": "S-(4-methylthiobutylhydroximoyl)-L-cysteine",
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        "pka": "1:11:2.04;1:13:9.98",
        "pkb": "1:9:8.91;1:10:1.29",
        "smiles": "CSCCC/C(=N/O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "artemisinic alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: Artemisinic alcohol; artemisinic alcohol",
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            "KEGG: C20307",
            "MetaCyc: CPD-7556",
            "PlantCyc: CPD-7556"
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        "deltagerr": 2.03,
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        "name": "artemisinic alcohol",
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        "pkb": "1:16:-1.95",
        "smiles": "C=C(CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21",
        "source": "Primary Database"
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    {
        "abbreviation": "artemisinic aldehyde",
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            "Name: Artemisinic aldehyde; artemisinic aldehyde",
            "CornCyc: CPD-7557",
            "KEGG: C20308",
            "MetaCyc: CPD-7557",
            "PlantCyc: CPD-7557"
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        "formula": "C15H22O",
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        "name": "artemisinic aldehyde",
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        "smiles": "C=C(C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21",
        "source": "Primary Database"
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    {
        "abbreviation": "(11R)-dihydroartemisinic aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (11R)-Dihydroartemisinic aldehyde; (11R)-dihydroartemisinic aldehyde; dihydroartemisinic aldehyde",
            "KEGG: C20325",
            "MetaCyc: CPD-7558",
            "PlantCyc: CPD-7558"
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        "name": "(11R)-dihydroartemisinic aldehyde",
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        "source": "Primary Database"
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    {
        "abbreviation": "dihydroarteannuic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroarteannuic acid; dihydroartemisinate; dihydroartemisinic acid",
            "MetaCyc: CPD-7559",
            "PlantCyc: CPD-7559"
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        "name": "dihydroarteannuic acid",
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        "pka": "1:17:4.98",
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        "source": "Primary Database"
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    {
        "abbreviation": "dihydroartemisinic acid hydroperoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroartemisinic acid hydroperoxide",
            "MetaCyc: CPD-7560",
            "PlantCyc: CPD-7560"
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        "name": "dihydroartemisinic acid hydroperoxide",
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    {
        "abbreviation": "pyrrocorphinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ni-sirohydrochlorin; pyrrocorphinate",
            "MetaCyc: CPD-7564"
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        "charge": -8,
        "comprised_of": null,
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        "linked_compound": null,
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        "name": "pyrrocorphinate",
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        "pka": "1:48:2.96;1:50:2.59;1:52:3.43;1:54:3.64;1:56:3.86;1:58:3.21;1:60:4.49;1:62:4.11",
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    {
        "abbreviation": "dihydrocorphinate",
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        "name": "dihydrocorphinate",
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        "abbreviation": "tetrahydrocorphinate",
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        "abbreviation": "factor F430 seco-precursor",
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    {
        "abbreviation": "(Z)-but-2-enal",
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        "abbreviation": "coenzyme gamma-F420-1",
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    {
        "abbreviation": "soyasapogenol B-3-O-beta-glucuronide",
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        "aliases": [
            "Name: soyasapogenol B-3-O-beta-glucuronide",
            "ChlamyCyc: CPD-7612",
            "MetaCyc: CPD-7612",
            "PlantCyc: CPD-7612",
            "SoyCyc: CPD-7612"
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        "charge": -1,
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        "pka": "1:28:19.81;1:37:15.22;1:39:14.58;1:40:13.27;1:41:12.23;1:42:3.52",
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        "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coenzyme alpha-F420-3",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme alpha-F420-3",
            "BiGG: f420_3",
            "MetaCyc: CPD-7613"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -746.4,
        "deltagerr": 3.63,
        "formula": "C34H37N6O21P",
        "id": "cpd24803",
        "inchikey": "GJCOAZKRAIWVST-LROHGRLLSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.0,
        "name": "coenzyme alpha-F420-3",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.79;1:39:6.30;1:41:9.56;1:45:4.53;1:48:4.04;1:54:3.61;1:55:3.13;1:59:1.78",
        "pkb": "1:41:-5.98",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanofuran c",
        "abstract_compound": null,
        "aliases": [
            "Name: methanofuran c",
            "MetaCyc: CPD-7629"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -504.44,
        "deltagerr": 2.89,
        "formula": "C34H40N4O16",
        "id": "cpd24804",
        "inchikey": "NFQDBEFUAFOBRT-VHVNWWOZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 764.0,
        "name": "methanofuran c",
        "notes": [
            "GC"
        ],
        "pka": "1:37:13.93;1:38:12.76;1:43:4.01;1:46:3.55;1:48:5.07;1:50:3.15;1:52:2.66",
        "pkb": "1:35:7.81",
        "smiles": "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C(O)CC(C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-trans-proanthocyanidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-trans-proanthocyanidin; procyanidin B3",
            "MetaCyc: CPD-7631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 6.29,
        "formula": "C30H26O12",
        "id": "cpd24805",
        "inchikey": "XFZJEEAOWLFHDH-AVFWISQGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.0,
        "name": "2,3-trans-proanthocyanidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:9.48;1:32:11.09;1:33:12.38;1:34:9.88;1:35:9.13;1:36:8.69;1:37:12.97;1:38:10.52",
        "pkb": "1:31:-5.40;1:32:-6.29;1:33:-6.29;1:34:-5.41;1:35:-6.30;1:36:-6.30;1:37:-5.21;1:38:-5.18",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-cis/trans-proanthocyanidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-cis/trans-proanthocyanidin",
            "MetaCyc: CPD-7632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H40O18",
        "id": "cpd24806",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 868.8,
        "name": "2,3-cis/trans-proanthocyanidin",
        "notes": [
            "GC"
        ],
        "pka": "1:47:12.36;1:49:10.62;1:50:8.59;1:51:9.62;1:52:9.00;1:53:9.99;1:54:9.31;1:55:12.96",
        "pkb": "1:47:-6.29;1:49:-6.29;1:50:-5.46;1:51:-6.30;1:52:-6.30;1:53:-6.30;1:54:-5.21;1:55:-5.22",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)C(~O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-cis-oligoproanthocyanidin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-cis-oligoproanthocyanidin",
            "MetaCyc: CPD-7633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.99,
        "deltagerr": 9.47,
        "formula": "C45H38O18",
        "id": "cpd24807",
        "inchikey": "MOJZMWJRUKIQGL-XBQAOREMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 866.0,
        "name": "2,3-cis-oligoproanthocyanidin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.66;1:48:13.14;1:49:12.19;1:51:10.18;1:52:9.06;1:53:8.64;1:54:9.39;1:57:9.73",
        "pkb": "1:47:-6.29;1:48:-6.29;1:49:-6.29;1:51:-6.30;1:52:-6.30;1:53:-6.30;1:54:-5.21;1:57:-5.20",
        "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanofuran biosynththesis intermediate MF1",
        "abstract_compound": null,
        "aliases": [
            "Name: methanofuran biosynththesis intermediate MF1",
            "MetaCyc: CPD-7634"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -588.71,
        "deltagerr": 0.58,
        "formula": "C6H9O13P2",
        "id": "cpd24808",
        "inchikey": "PQFGZNSCURWXJH-UHFFFAOYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "methanofuran biosynththesis intermediate MF1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.18;1:9:3.03;1:10:13.20;1:11:11.32;1:13:1.66;1:14:6.78;1:16:0.71;1:17:5.86",
        "pkb": "1:7:-3.11;1:10:-3.66;1:11:-5.22",
        "smiles": "O=C([O-])C(O)(CC(O)(CO)COP(=O)([O-])[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanofuran biosynththesis intermediate MF2",
        "abstract_compound": null,
        "aliases": [
            "Name: methanofuran biosynththesis intermediate MF2",
            "MetaCyc: CPD-7635"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -347.2,
        "deltagerr": 0.34,
        "formula": "C6H8O9P",
        "id": "cpd24809",
        "inchikey": "JIKBULJEVPQGOT-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "methanofuran biosynththesis intermediate MF2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.76;1:7:15.16;1:10:2.99;1:11:13.08;1:13:1.59;1:14:6.73",
        "pkb": "1:7:-3.11;1:8:-9.72;1:11:-3.67",
        "smiles": "O=C([O-])C(=O)CC(O)(CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanofuran biosynththesis intermediate MF3",
        "abstract_compound": null,
        "aliases": [
            "Name: methanofuran biosynththesis intermediate MF3",
            "MetaCyc: CPD-7636"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -309.3,
        "deltagerr": 0.52,
        "formula": "C6H6O8P",
        "id": "cpd24810",
        "inchikey": "BMSSTXPSRCSJBF-DAFODLJHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "methanofuran biosynththesis intermediate MF3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.05;1:10:2.92;1:12:1.70;1:13:6.87",
        "pkb": "1:7:-2.78",
        "smiles": "O=C([O-])C(=O)/C=C(\\CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphate-ester-of-dihydrofuran",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphate-ester-of-dihydrofuran",
            "MetaCyc: CPD-7637"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -383.07,
        "deltagerr": 1.15,
        "formula": "C6H6O8P",
        "id": "cpd24811",
        "inchikey": "OZYUFALRCYKFGC-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "phosphate-ester-of-dihydrofuran",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.03;1:9:11.06;1:10:1.73;1:12:6.89",
        "pkb": "1:9:-5.19;1:13:-4.95",
        "smiles": "O=C([O-])C1(O)CC(COP(=O)([O-])[O-])=CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-substituted-furan phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-substituted-furan phosphate",
            "MetaCyc: CPD-7638"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -335.26,
        "deltagerr": 1.38,
        "formula": "C6H4O7P",
        "id": "cpd24812",
        "inchikey": "HBBAYUWHMCZRLK-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "2,4-substituted-furan phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.13;1:9:1.64;1:11:6.68",
        "pkb": "1:12:-3.11",
        "smiles": "O=C([O-])c1cc(COP(=O)([O-])[O-])co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentane-1,3,4,5-tetracarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: pentane-1,3,4,5-tetracarboxylate",
            "MetaCyc: CPD-7639"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -236.96,
        "deltagerr": 0.72,
        "formula": "C9H8O8",
        "id": "cpd24813",
        "inchikey": "ZINWPIUEIVPAIN-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "pentane-1,3,4,5-tetracarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.61;1:13:4.95;1:14:4.03;1:17:3.37",
        "pkb": "",
        "smiles": "O=C([O-])CCC(C(=O)[O-])C(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexane-6-keto-1,3,4,6-tetracarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexane-6-keto-1,3,4,6-tetracarboxylate",
            "MetaCyc: CPD-7640"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -264.97,
        "deltagerr": 0.8,
        "formula": "C10H8O9",
        "id": "cpd24814",
        "inchikey": "OMGXVAYOASVJMO-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "hexane-6-keto-1,3,4,6-tetracarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.07;1:14:5.19;1:17:3.45;1:18:2.60",
        "pkb": "1:11:-9.67",
        "smiles": "O=C([O-])CCC(C(=O)[O-])C(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexane-6-ol-1,3,4,6-tetracarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexane-6-ol-1,3,4,6-tetracarboxylate",
            "MetaCyc: CPD-7641"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -254.16,
        "deltagerr": 0.72,
        "formula": "C10H10O9",
        "id": "cpd24815",
        "inchikey": "DFXLVZGBDKPTEZ-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "hexane-6-ol-1,3,4,6-tetracarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.28;1:13:4.22;1:14:5.30;1:17:3.65;1:18:3.04",
        "pkb": "1:11:-3.81",
        "smiles": "O=C([O-])CCC(C(=O)[O-])C(CC(O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HTCA",
        "abstract_compound": null,
        "aliases": [
            "Name: HTCA; hexane-1,3,4,6-tetracarboxylate",
            "MetaCyc: CPD-7642"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -215.81,
        "deltagerr": 0.75,
        "formula": "C10H10O8",
        "id": "cpd24816",
        "inchikey": "NSJWQIUVVRTURP-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.0,
        "name": "HTCA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.80;1:13:4.38;1:15:3.20;1:17:5.68",
        "pkb": "",
        "smiles": "O=C([O-])CCC(C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-furaldehyde phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-formylfuran-3-yl)methyl phosphate; 2-furaldehyde phosphate; furfural phosphate",
            "MetaCyc: CPD-7643"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -282.56,
        "deltagerr": 1.38,
        "formula": "C6H5O6P",
        "id": "cpd24817",
        "inchikey": "XUMMAWMKFFMZAH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "2-furaldehyde phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:1.67;1:10:6.70",
        "pkb": "1:7:-8.20;1:11:-3.04",
        "smiles": "O=Cc1cc(COP(=O)([O-])[O-])co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylamine-furan phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylamine-furan phosphate; 5-(aminomethyl)-3-furanmethanol phosphate; [5-(aminomethyl)furan-3-yl]methyl phosphate",
            "MetaCyc: CPD-7644"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -255.24,
        "deltagerr": 1.38,
        "formula": "C6H9NO5P",
        "id": "cpd24818",
        "inchikey": "UAFNGMRXHNAKEN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "2-methylamine-furan phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:1.69;1:10:6.69",
        "pkb": "1:7:7.85;1:11:-2.68",
        "smiles": "[NH3+]Cc1cc(COP(=O)([O-])[O-])co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan",
        "abstract_compound": null,
        "aliases": [
            "Name: p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan",
            "MetaCyc: CPD-7645"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 6.17,
        "deltagerr": 1.72,
        "formula": "C14H20N2O2",
        "id": "cpd24819",
        "inchikey": "LTQYLODCHJEYLN-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:9.82;1:16:7.81;1:17:-4.95;1:18:-2.68",
        "smiles": "[NH3+]CCc1ccc(OCc2coc(C[NH3+])c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine; 4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan; 4-[[4-(2-aminoethyl)phenoxy]-methyl]-2-furanmethanamine-glutamate",
            "MetaCyc: CPD-7646"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -100.81,
        "deltagerr": 1.89,
        "formula": "C19H26N3O5",
        "id": "cpd24820",
        "inchikey": "NYIWEBCNBZGUSO-KRWDZBQOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.0,
        "name": "4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.26;1:25:2.11",
        "pkb": "1:20:7.80;1:21:9.33;1:23:-1.50;1:26:-4.89;1:27:-2.71",
        "smiles": "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H]([NH3+])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan",
            "MetaCyc: CPD-7647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -207.79,
        "deltagerr": 2.27,
        "formula": "C24H32N4O8",
        "id": "cpd24821",
        "inchikey": "CSWHGZBGPFXBAH-PMACEKPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.20;1:28:14.06;1:32:1.93;1:34:3.50",
        "pkb": "1:25:7.80;1:26:9.33;1:29:-1.49",
        "smiles": "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylhydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: methylhydroxylamine; o-methylhydroxylamine",
            "MetaCyc: CPD-7648",
            "PlantCyc: CPD-7648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.81,
        "deltagerr": 0.54,
        "formula": "CH5NO",
        "id": "cpd24822",
        "inchikey": "GMPKIPWJBDOURN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 47.0,
        "name": "methylhydroxylamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:4.32",
        "smiles": "CON",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(5-phospho-beta-D-ribofuranosyl)aniline; 4-(beta-D-Ribofuranosyl)aniline 5'-phosphate; 4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate; beta-RFA-P",
            "KEGG: C20559",
            "MetaCyc: CPD-7652"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -168.6,
        "deltagerr": 0.82,
        "formula": "C11H14NO7P",
        "id": "cpd24823",
        "inchikey": "UKBUHWIOGWAJEO-DBIOUOCHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.19;1:8:12.77;1:11:1.23;1:12:6.26",
        "pkb": "1:2:-4.38;1:6:-3.64;1:8:-3.65;1:20:4.20",
        "smiles": "Nc1ccc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diaminopropiophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: diaminopropiophenone; kynuramine",
            "MetaCyc: CPD-7654"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 127.46,
        "deltagerr": 0.86,
        "formula": "C9H13N2O",
        "id": "cpd24824",
        "inchikey": "QLPVTIQQFGWSQQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "diaminopropiophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.32",
        "pkb": "1:10:9.51;1:11:2.58",
        "smiles": "Nc1ccccc1C(=O)CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-n-octyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-n-octyl-beta-D-glucopyranoside; OG; beta-D-octyl glucoside; octyl beta-D-glucopyranoside; octyl beta-D-glucoside; octyl-beta-D-glucoside; octylglucoside",
            "AraCyc: CPD-7655",
            "MetaCyc: CPD-7655",
            "PlantCyc: CPD-7655",
            "SoyCyc: CPD-7655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -192.29,
        "deltagerr": 1.7,
        "formula": "C14H28O6",
        "id": "cpd24825",
        "inchikey": "HEGSGKPQLMEBJL-RKQHYHRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "1-O-n-octyl-beta-D-glucopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:15:15.03;1:16:13.20;1:17:14.42;1:18:12.21",
        "pkb": "1:15:-2.98;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:19:-4.06;1:20:-4.93",
        "smiles": "CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione; nitecapone",
            "MetaCyc: CPD-7663",
            "PlantCyc: CPD-7663"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10NO6",
        "id": "cpd24826",
        "inchikey": "UPMRZALMHVUCIN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.0,
        "name": "3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:18.10;1:2:19.64;1:16:10.82;1:17:6.21",
        "pkb": "1:15:-7.05;1:16:-6.44;1:17:-7.84",
        "smiles": "CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methoxyphenethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methoxyphenethylamine; 4-O-methyldopamine; 4-methoxytyramine",
            "MetaCyc: CPD-7665"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.99,
        "deltagerr": 1.08,
        "formula": "C9H14NO2",
        "id": "cpd24827",
        "inchikey": "WJXQFVMTIGJBFX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "3-hydroxy-4-methoxyphenethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.24",
        "pkb": "1:10:9.58;1:11:-5.10;1:12:-4.95",
        "smiles": "COc1ccc(CC[NH3+])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxydopamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxydopamine; hydroxydopamine; oxidopamine",
            "MetaCyc: CPD-7666"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -4.57,
        "deltagerr": 1.5,
        "formula": "C8H12NO3",
        "id": "cpd24828",
        "inchikey": "DIVDFFZHCJEHGG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "6-hydroxydopamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.20;1:11:14.22;1:12:9.85",
        "pkb": "1:9:9.17;1:10:-5.60;1:11:-6.22;1:12:-5.96",
        "smiles": "[NH3+]CCc1cc(O)c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-benzenediol, 4-(aminomethyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-benzenediol, 4-(aminomethyl)-; 3,4-dihydroxybenzylamine; 4-(aminomethyl)-1,2-benzenediol",
            "MetaCyc: CPD-7667"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 23.5,
        "deltagerr": 1.04,
        "formula": "C7H10NO2",
        "id": "cpd24829",
        "inchikey": "YFMPSMITLLBENU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "1,2-benzenediol, 4-(aminomethyl)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.70;1:10:9.50",
        "pkb": "1:8:8.67;1:9:-6.29;1:10:-6.30",
        "smiles": "[NH3+]Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alopexil",
        "abstract_compound": null,
        "aliases": [
            "Name: alopexil; loniten; minoxidil; theroxidil",
            "MetaCyc: CPD-7668"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 60.88,
        "deltagerr": 3.31,
        "formula": "C9H16N5O",
        "id": "cpd24830",
        "inchikey": "ZIMGGGWCDYVHOY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "alopexil",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.38;1:15:13.90",
        "pkb": "1:11:13.09;1:15:-3.36",
        "smiles": "Nc1cc(N2CCCCC2)nc(=[NH2+])n1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-mercaptopropanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-mercaptopropanoate; 3-mercaptopropanoic acid; 3-mercaptopropionate; 3-sulfanylpropanoate; 3-thiopropanoic acid; 3-thiopropionic acid; beta-thiopropionic acid",
            "EcoCyc: CPD-7673",
            "MetaCyc: CPD-7673"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.8,
        "deltagerr": 0.83,
        "formula": "C3H5O2S",
        "id": "cpd24831",
        "inchikey": "DKIDEFUBRARXTE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "3-mercaptopropanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.57;1:6:10.21",
        "pkb": "",
        "smiles": "O=C([O-])CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylmercaptoethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylmercaptoethanol; methylmercaptoethanol",
            "MetaCyc: CPD-7677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.16,
        "deltagerr": 1.0,
        "formula": "C3H8OS",
        "id": "cpd24832",
        "inchikey": "WBBPRCNXBQTYLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "2-methylmercaptoethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.55",
        "pkb": "1:4:-2.56",
        "smiles": "CSCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mercapto-2-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: mercapto-2-propanol",
            "MetaCyc: CPD-7678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.1,
        "deltagerr": 0.85,
        "formula": "C3H8OS",
        "id": "cpd24833",
        "inchikey": "FETFXNFGOYOOSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.0,
        "name": "mercapto-2-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.92;1:5:9.94",
        "pkb": "1:4:-2.67",
        "smiles": "CC(O)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "artilacer",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetramethylammonium; Tetramethylammonium ion; artilacer; banikol; tetramethylammonium; tetramethylazanium; trimethylaminomethane; yodurtan",
            "AraCyc: CPD-7679",
            "EcoCyc: CPD-7679",
            "KEGG: C20292",
            "MetaCyc: CPD-7679",
            "PlantCyc: CPD-7679"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 46.8,
        "deltagerr": 1.98,
        "formula": "C4H12N",
        "id": "cpd24834",
        "inchikey": "QEMXHQIAXOOASZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.0,
        "name": "artilacer",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-lysine-p-nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-lysine-p-nitroanilide",
            "MetaCyc: CPD-7684"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N4O3",
        "id": "cpd24835",
        "inchikey": "VUUNELJIFNFWJC-NSHDSACASA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "L-lysine-p-nitroanilide",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.40",
        "pkb": "1:13:10.21;1:14:8.27;1:17:-5.98",
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "threo-3-hydroxy-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: threo-3-hydroxy-glutamate",
            "MetaCyc: CPD-7688"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.37,
        "deltagerr": 0.37,
        "formula": "C5H8NO5",
        "id": "cpd24836",
        "inchikey": "LKZIEAUIOCGXBY-DPAZEOEGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "threo-3-hydroxy-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.65;1:9:4.02;1:11:1.67",
        "pkb": "1:6:9.00;1:7:-3.20",
        "smiles": "[NH3+]C(C(=O)[O-])[C@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meso-2,6-diamino-3-hydroxypimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: meso-2,6-diamino-3-hydroxypimelate; meso-diamino-3-hydroxypimelate",
            "MetaCyc: CPD-7690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.22,
        "deltagerr": 0.61,
        "formula": "C7H14N2O5",
        "id": "cpd24837",
        "inchikey": "JHMRHRMTDUWTBU-LJJLCWGRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "meso-2,6-diamino-3-hydroxypimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.63;1:12:2.39;1:14:1.67",
        "pkb": "1:8:9.42;1:9:8.79;1:10:-3.09",
        "smiles": "[NH3+][C@@H](CCC(O)[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol; N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine; ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetyl-beta-D-glucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine; undecaprenoldiphospho-beta-D-GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-; undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-N-acetyl-beta-D-glucosamine",
            "AraCyc: CPD-7695",
            "BrachyCyc: CPD-7695",
            "EcoCyc: CPD-7695",
            "MetaCyc: CPD-7695",
            "PoplarCyc: CPD-7695"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 718.0,
        "deltagerr": 8.38,
        "formula": "C94H153N8O26P2",
        "id": "cpd24838",
        "inchikey": "ULXTYUPMJXVUHQ-OVTFQNCVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1874.0,
        "name": "GlcNAc-(1->4)-MurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:96:11.78;1:99:12.35;1:102:13.61;1:115:3.79;1:116:3.30;1:119:2.82;1:121:1.71",
        "pkb": "1:95:10.19",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylthiotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(methylsulfanyl)toluene; 4-methylthiotoluene; Methyl p-tolyl sulfide; methyl p-tolyl sulfide",
            "MetaCyc: CPD-7698"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 133.96,
        "deltagerr": 1.25,
        "formula": "C8H10S",
        "id": "cpd24839",
        "inchikey": "VHILIAIEEYLJNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "4-methylthiotoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CSc1ccc(C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aminoethylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-4-oxalysine; aminoethylserine",
            "EcoCyc: CPD0-1701",
            "MetaCyc: CPD-7699; CPD0-1701"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10.1,
        "deltagerr": 0.74,
        "formula": "C5H13N2O3",
        "id": "cpd24840",
        "inchikey": "SLTGLTLBIVDQKE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "aminoethylserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.34",
        "pkb": "1:6:9.54;1:7:8.73;1:10:-7.42",
        "smiles": "[NH3+]CCOCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-(3'',6''-O-dimalonyl-beta-glucopyranoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-(3'',6''-O-dimalonyl-beta-glucopyranoside)",
            "MetaCyc: CPD-7700"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H22O17",
        "id": "cpd24841",
        "inchikey": "CXGHPQSURHQOBH-MQWSOPDOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "cyanidin 3-O-(3'',6''-O-dimalonyl-beta-glucopyranoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:7.46;1:29:8.14;1:30:6.39;1:31:11.53;1:32:2.99;1:35:3.60;1:38:13.21;1:39:12.33",
        "pkb": "1:28:-5.87;1:29:-6.39;1:30:-5.97;1:31:-6.34;1:38:-3.66;1:39:-3.97",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](OC(=O)CC(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-penicillamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-penicillamine; (S)-3,3-dimethylcysteine; 3-mercapto-D-valine; D-(-)-penicillamine; D-beta,beta-dimethylcysteine; D-penicillamine",
            "EcoCyc: CPD-7702",
            "MetaCyc: CPD-7702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.19,
        "deltagerr": 0.78,
        "formula": "C5H11NO2S",
        "id": "cpd24842",
        "inchikey": "VVNCNSJFMMFHPL-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "(-)-penicillamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.56;1:9:10.08",
        "pkb": "1:6:9.09",
        "smiles": "CC(C)(S)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,6'-dithiodinicotinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,6'-dithiodinicotinate",
            "MetaCyc: CPD-7704"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -8.85,
        "deltagerr": 2.5,
        "formula": "C12H6N2O4S2",
        "id": "cpd24843",
        "inchikey": "GSASOFRDSIKDSN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "6,6'-dithiodinicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:3.44;1:18:4.04",
        "pkb": "1:13:1.84;1:14:1.12",
        "smiles": "O=C([O-])c1ccc(SSc2ccc(C(=O)[O-])cn2)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylacetoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylacetoacetate",
            "MetaCyc: CPD-7707"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.23,
        "deltagerr": 0.36,
        "formula": "C5H7O3",
        "id": "cpd24844",
        "inchikey": "GCXJINGJZAOJHR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "2-methylacetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.79;1:7:4.17",
        "pkb": "1:6:-7.53",
        "smiles": "CC(=O)C(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-dihydroxyphaseic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-dihydroxyphaseic acid; dihydroxyphaseic acid",
            "AraCyc: CPD-7726",
            "BrachyCyc: CPD-7726",
            "CornCyc: CPD-7726",
            "MaizeCyc: CPD-7726",
            "MetaCyc: CPD-7726"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -163.21,
        "deltagerr": 9.23,
        "formula": "C15H21O5",
        "id": "cpd24845",
        "inchikey": "XIVFQYWMMJWUCD-MHENUQNASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "(-)-dihydroxyphaseic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.15;1:17:4.34;1:19:12.89",
        "pkb": "1:16:-2.74;1:19:-3.72;1:20:-4.19",
        "smiles": "CC(=C/C(=O)[O-])/C=C/[C@@]1(O)[C@]2(C)C[C@@H](O)C[C@]1(C)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9'-HOABA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9'-HOABA; 9'-hydroxyabscisate; 9'-hydroxyavscesic acid",
            "MetaCyc: CPD-7728"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 50.47,
        "deltagerr": 1.96,
        "formula": "C15H19O5",
        "id": "cpd24846",
        "inchikey": "AVFORCKFTWHFAR-QOMXHDIWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "9'-HOABA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.10;1:19:4.37;1:20:13.32",
        "pkb": "1:16:-2.80;1:17:-5.86;1:20:-3.53",
        "smiles": "CC1=CC(=O)C[C@@](C)(CO)[C@@]1(O)/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neoPA",
        "abstract_compound": null,
        "aliases": [
            "Name: neoPA; neophaseate; neophaseic acid",
            "MetaCyc: CPD-7729"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.65,
        "deltagerr": 9.23,
        "formula": "C15H19O5",
        "id": "cpd24847",
        "inchikey": "IZGYIFFQBZWOLJ-HOJYMBPFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "neoPA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:19.09;1:18:4.30;1:19:12.87",
        "pkb": "1:16:-7.43;1:19:-3.73;1:20:-4.19",
        "smiles": "CC(=C/C(=O)[O-])/C=C/[C@]1(O)[C@]2(C)CO[C@]1(C)CC(=O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans-ABA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans-ABA; 2-trans-abscisate; 2-trans-abscisic acid",
            "MetaCyc: CPD-7731",
            "PlantCyc: CPD-7731"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.44,
        "deltagerr": 1.54,
        "formula": "C15H19O4",
        "id": "cpd24848",
        "inchikey": "JLIDBLDQVAYHNE-IBPUIESWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "2-trans-ABA",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.50;1:19:13.40",
        "pkb": "1:16:-5.84;1:19:-3.50",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aurachin-C",
        "abstract_compound": null,
        "aliases": [
            "Name: aurachin C; aurachin-C",
            "MetaCyc: CPD-7733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.41,
        "deltagerr": 2.33,
        "formula": "C25H33NO2",
        "id": "cpd24849",
        "inchikey": "FIHXCHBEHLCXEG-YEFHWUCQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "aurachin-C",
        "notes": [
            "GC"
        ],
        "pka": "1:28:13.93",
        "pkb": "1:26:-2.17;1:28:-3.27",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)n(O)c2ccccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-n-nonyl-4-hydroxyquinoline-N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-n-nonyl-4-hydroxyquinoline-N-oxide",
            "MetaCyc: CPD-7734"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26NO2",
        "id": "cpd24850",
        "inchikey": "WVBVVWIGEPISMW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "2-n-nonyl-4-hydroxyquinoline-N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:21:6.88",
        "pkb": "1:21:-6.20;1:22:1.22",
        "smiles": "CCCCCCCCCCc1cc([O-])c2ccccc2[n+]1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanoic acid, octadecyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanoic acid, octadecyl ester; octadecyl docosanoate",
            "MetaCyc: CPD-7753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 762.55,
        "deltagerr": 3.41,
        "formula": "C40H80O2",
        "id": "cpd24851",
        "inchikey": "GAQPWOABOQGPKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "docosanoic acid, octadecyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octadecyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecyl eicosanoate; octadecyl icosanoate",
            "MetaCyc: CPD-7754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 720.23,
        "deltagerr": 3.22,
        "formula": "C38H76O2",
        "id": "cpd24852",
        "inchikey": "XPRSWAIUFMEQLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "octadecyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octadecyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecyl hexacosanoate",
            "MetaCyc: CPD-7755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.18,
        "deltagerr": 3.77,
        "formula": "C44H88O2",
        "id": "cpd24853",
        "inchikey": "KOXLWHFKIIQVEJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "octadecyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octadecyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecyl octacosanoate",
            "MetaCyc: CPD-7756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.5,
        "deltagerr": 3.95,
        "formula": "C46H92O2",
        "id": "cpd24854",
        "inchikey": "WCYLDNUDABIGOI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "octadecyl octacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octadecyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecyl octadecanoate",
            "MetaCyc: CPD-7757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 677.91,
        "deltagerr": 3.04,
        "formula": "C36H72O2",
        "id": "cpd24855",
        "inchikey": "NKBWPOSQERPBFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "octadecyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octadecyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octadecyl tetracosanoate",
            "MetaCyc: CPD-7758"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 804.86,
        "deltagerr": 3.59,
        "formula": "C42H84O2",
        "id": "cpd24856",
        "inchikey": "FYBFMNFKIVUBJJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "octadecyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octyl octacosanoate",
            "MetaCyc: CPD-7759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 677.91,
        "deltagerr": 3.04,
        "formula": "C36H72O2",
        "id": "cpd24857",
        "inchikey": "UWJWSFOVKBVDAB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "octyl octacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosanyl docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanyl docosanoate; tetracosyl docosanoate",
            "MetaCyc: CPD-7760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.5,
        "deltagerr": 3.95,
        "formula": "C46H92O2",
        "id": "cpd24858",
        "inchikey": "VLAQWJMMSTXOEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "tetracosanyl docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanyl eicosanoate; tetracosanyl icosanoate; tetracosyl eicosanoate; tetracosyl icosanoate",
            "MetaCyc: CPD-7761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.18,
        "deltagerr": 3.77,
        "formula": "C44H88O2",
        "id": "cpd24859",
        "inchikey": "VEBLZAHPGXTRDI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "tetracosanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosanyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanyl hexadecanoate; tetracosyl hexadecanoate",
            "MetaCyc: CPD-7762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 762.55,
        "deltagerr": 3.41,
        "formula": "C40H80O2",
        "id": "cpd24860",
        "inchikey": "KKTAIMZGSAQXRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "tetracosanyl hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanyl octadecanoate; tetracosyl octadecanoate",
            "MetaCyc: CPD-7763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 804.86,
        "deltagerr": 3.59,
        "formula": "C42H84O2",
        "id": "cpd24861",
        "inchikey": "JKKQRJTZBKHHOI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "tetracosanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosanyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanyl tetracosanoate; tetracosyl tetracosanoate",
            "MetaCyc: CPD-7764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.81,
        "deltagerr": 4.14,
        "formula": "C48H96O2",
        "id": "cpd24862",
        "inchikey": "PHSOQCMUBQDNGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "name": "tetracosanyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosanyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanyl octacosanoate; tetracosyl octacosanoate",
            "MetaCyc: CPD-7765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1016.45,
        "deltagerr": 4.5,
        "formula": "C52H104O2",
        "id": "cpd24863",
        "inchikey": "DOGUEXXOJGPUTP-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 760.0,
        "name": "tetracosanyl octacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:53:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetradecyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecyl tetracosanoate",
            "MetaCyc: CPD-7766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 720.23,
        "deltagerr": 3.22,
        "formula": "C38H76O2",
        "id": "cpd24864",
        "inchikey": "LOWXUVGRLYPUDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "tetradecyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetradecyl docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecyl docosanoate",
            "MetaCyc: CPD-7767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 677.91,
        "deltagerr": 3.04,
        "formula": "C36H72O2",
        "id": "cpd24865",
        "inchikey": "AVKVDDQTHIQFSC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "tetradecyl docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetradecyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecyl hexacosanoate",
            "MetaCyc: CPD-7768"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 762.55,
        "deltagerr": 3.41,
        "formula": "C40H80O2",
        "id": "cpd24866",
        "inchikey": "UZYRRUIMGKEEMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "tetradecyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetradecyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecyl octacosanoate",
            "MetaCyc: CPD-7769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 804.86,
        "deltagerr": 3.59,
        "formula": "C42H84O2",
        "id": "cpd24867",
        "inchikey": "GFAHMEFYLNYDCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "tetradecyl octacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetratriacontanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetratriacontanyl eicosanoate; tetratriacontanyl icosanoate; tetratriacontyl eicosanoate; tetratriacontyl icosanoate",
            "MetaCyc: CPD-7771"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1058.77,
        "deltagerr": 4.69,
        "formula": "C54H108O2",
        "id": "cpd24868",
        "inchikey": "RPBJIWKHKRGEGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "tetratriacontanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:55:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetratriacontanyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetratriacontanyl hexadecanoate; tetratriacontyl hexadecanoate",
            "MetaCyc: CPD-7772"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 974.13,
        "deltagerr": 4.32,
        "formula": "C50H100O2",
        "id": "cpd24869",
        "inchikey": "RXRMVTCLUMJEEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 732.0,
        "name": "tetratriacontanyl hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:51:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetratriacontanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetratriacontanyl octadecanoate; tetratriacontyl octadecanoate",
            "MetaCyc: CPD-7773"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1016.45,
        "deltagerr": 4.5,
        "formula": "C52H104O2",
        "id": "cpd24870",
        "inchikey": "DZDREQZBAUDGOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "tetratriacontanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:53:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triacontanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: triacontanyl eicosanoate; triacontanyl icosanoate; triacontyl eicosanoate; triacontyl icosanoate",
            "MetaCyc: CPD-7774"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 974.13,
        "deltagerr": 4.32,
        "formula": "C50H100O2",
        "id": "cpd24871",
        "inchikey": "ZWQUJGOCUREOQY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 732.0,
        "name": "triacontanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:51:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triacontanyl docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: triacontanyl docosanoate; triacontyl docosanoate",
            "MetaCyc: CPD-7775"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1016.45,
        "deltagerr": 4.5,
        "formula": "C52H104O2",
        "id": "cpd24872",
        "inchikey": "HGUFFVLRURPLNF-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 760.0,
        "name": "triacontanyl docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:53:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myricin",
        "abstract_compound": null,
        "aliases": [
            "Name: myricin; myricyl palmitate; triacontanyl hexadecanoate; triacontyl hexadecanoate; triacontyl palmitate",
            "MetaCyc: CPD-7776"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.5,
        "deltagerr": 3.95,
        "formula": "C46H92O2",
        "id": "cpd24873",
        "inchikey": "KMEHEQFDWWYZIO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 676.0,
        "name": "myricin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triacontanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: triacontanyl octadecanoate",
            "MetaCyc: CPD-7777"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.81,
        "deltagerr": 4.14,
        "formula": "C48H96O2",
        "id": "cpd24874",
        "inchikey": "MCKOIWODXJUGJH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "triacontanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triacontanyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: triacontanyl tetracosanoate; triacontyl tetracosanoate",
            "MetaCyc: CPD-7778"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C54H108O2",
        "id": "cpd24875",
        "inchikey": "JFWJJUJNMBUSTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "triacontanyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:55:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octacosanyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octacosanyl tetracosanoate; octacosyl tetracosanoate",
            "MetaCyc: CPD-7779"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1016.45,
        "deltagerr": 4.5,
        "formula": "C52H104O2",
        "id": "cpd24876",
        "inchikey": "WPLMXUJKYRLYBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "octacosanyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:53:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octacosanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octacosanyl octadecanoate",
            "MetaCyc: CPD-7780"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.5,
        "deltagerr": 3.95,
        "formula": "C46H92O2",
        "id": "cpd24877",
        "inchikey": "QTWPQFAZCSBPPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "octacosanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octacosanyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octacosanyl hexadecanoate; octacosyl hexadecanoate",
            "MetaCyc: CPD-7781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.18,
        "deltagerr": 3.77,
        "formula": "C44H88O2",
        "id": "cpd24878",
        "inchikey": "DUUVLSQFLIAPFQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 648.0,
        "name": "octacosanyl hexadecanoate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octacosanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octacosanyl eicosanoate; octacosanyl icosanoate; octacosyl eicosanoate; octacosyl icosanoate",
            "MetaCyc: CPD-7782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.81,
        "deltagerr": 4.14,
        "formula": "C48H96O2",
        "id": "cpd24879",
        "inchikey": "KLWFPPBLCATZNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 704.0,
        "name": "octacosanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octacosanyl docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: octacosanyl docosanoate; octacosyl docosanoate",
            "MetaCyc: CPD-7783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 974.13,
        "deltagerr": 4.32,
        "formula": "C50H100O2",
        "id": "cpd24880",
        "inchikey": "UCTMJUYTYVQCQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 732.0,
        "name": "octacosanyl docosanoate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:51:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexadecyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexadecyl tetracosanoate",
            "MetaCyc: CPD-7784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 762.55,
        "deltagerr": 3.41,
        "formula": "C40H80O2",
        "id": "cpd24881",
        "inchikey": "MDNBVAWRKHRHFB-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "hexadecyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexadecyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexadecyl octacosanoate",
            "MetaCyc: CPD-7785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.18,
        "deltagerr": 3.77,
        "formula": "C44H88O2",
        "id": "cpd24882",
        "inchikey": "WRLDVWWFWXVRMH-UHFFFAOYSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 648.0,
        "name": "hexadecyl octacosanoate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexadecyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexadecyl hexacosanoate",
            "MetaCyc: CPD-7786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 804.86,
        "deltagerr": 3.59,
        "formula": "C42H84O2",
        "id": "cpd24883",
        "inchikey": "IIWLDEGUWUNAAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "hexadecyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexadecyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexadecyl eicosanoate; hexadecyl icosanoate",
            "MetaCyc: CPD-7787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 677.91,
        "deltagerr": 3.04,
        "formula": "C36H72O2",
        "id": "cpd24884",
        "inchikey": "HLMWYHUZJJGPTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "hexadecyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanoic acid, hexadecyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanoic acid, hexadecyl ester; hexadecyl docosanoate",
            "MetaCyc: CPD-7788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 720.23,
        "deltagerr": 3.22,
        "formula": "C38H76O2",
        "id": "cpd24885",
        "inchikey": "UEDYHQHDUXDFGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "docosanoic acid, hexadecyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butanamide, 4-amino",
        "abstract_compound": null,
        "aliases": [
            "Name: butanamide, 4-amino; gamma-aminobutyramide; gamma-aminobutyric acid amide",
            "MetaCyc: CPD-7789"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 60.6,
        "deltagerr": 0.69,
        "formula": "C4H11N2O",
        "id": "cpd24886",
        "inchikey": "WCVPFJVXEXJFLB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "butanamide, 4-amino",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.87",
        "pkb": "1:5:9.99;1:7:-1.60",
        "smiles": "NC(=O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-aminocaproamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-aminocaproamide; 6-aminohexanamide; epsilon-aminocaproamide; hexanamide, 6-amino",
            "MetaCyc: CPD-7790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 102.92,
        "deltagerr": 0.74,
        "formula": "C6H15N2O",
        "id": "cpd24887",
        "inchikey": "ZLHYDRXTDZFRDZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "6-aminocaproamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.00",
        "pkb": "1:7:10.21;1:9:-1.38",
        "smiles": "NC(=O)CCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexacosanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexacosanyl octadecanoate",
            "MetaCyc: CPD-7791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.18,
        "deltagerr": 3.77,
        "formula": "C44H88O2",
        "id": "cpd24888",
        "inchikey": "NHKDEMRRYWOJOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "hexacosanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexacosanyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexacosanyl hexadecanoate; hexacosyl hexadecanoate",
            "MetaCyc: CPD-7792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 804.86,
        "deltagerr": 3.59,
        "formula": "C42H84O2",
        "id": "cpd24889",
        "inchikey": "BAIZLGVGMIENLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "hexacosanyl hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexacosanyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexacosanyl hexacosanoate; hexacosyl hexacosanoate",
            "MetaCyc: CPD-7793"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1016.45,
        "deltagerr": 4.5,
        "formula": "C52H104O2",
        "id": "cpd24890",
        "inchikey": "QZZYOHURAFAUTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "hexacosanyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:53:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexacosanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexacosanyl eicosanoate; hexacosanyl icosanoate; hexacosyl eicosanoate; hexacosyl icosanoate",
            "MetaCyc: CPD-7794"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.5,
        "deltagerr": 3.95,
        "formula": "C46H92O2",
        "id": "cpd24891",
        "inchikey": "OHKNJNVJDAVZRL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "hexacosanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexacosanyl docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: hexacosanyl docosanoate; hexacosyl docosanoate",
            "MetaCyc: CPD-7795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.81,
        "deltagerr": 4.14,
        "formula": "C48H96O2",
        "id": "cpd24892",
        "inchikey": "ASDQNVLYLQCRFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "hexacosanyl docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosanyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: eicosanyl tetracosanoate; eicosyl tetracosanoate; icosyl tetracosanoate",
            "MetaCyc: CPD-7796"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.18,
        "deltagerr": 3.77,
        "formula": "C44H88O2",
        "id": "cpd24893",
        "inchikey": "RFHRGZFSUYLHNL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "eicosanyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: eicosanyl octadecanoate; eicosyl octadecanoate; icosyl octadecanoate",
            "MetaCyc: CPD-7797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 720.23,
        "deltagerr": 3.22,
        "formula": "C38H76O2",
        "id": "cpd24894",
        "inchikey": "SOCXDNMHDNVKIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "eicosanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosanyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: eicosanyl octacosanoate; icosyl octacosanoate",
            "MetaCyc: CPD-7798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.81,
        "deltagerr": 4.14,
        "formula": "C48H96O2",
        "id": "cpd24895",
        "inchikey": "UFBOKQWTKSIZPD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "eicosanyl octacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosanyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: arachidyl palmitate; eicosanyl hexadecanoate; eicosyl hexadecanoate; icosyl hexadecanoate",
            "MetaCyc: CPD-7799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 677.91,
        "deltagerr": 3.04,
        "formula": "C36H72O2",
        "id": "cpd24896",
        "inchikey": "OMQAAHBXTQQRLA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "eicosanyl hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosanyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: eicosanyl hexacosanoate; eicosyl hexacosanoate; icosyl hexacosanoate",
            "MetaCyc: CPD-7800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.5,
        "deltagerr": 3.95,
        "formula": "C46H92O2",
        "id": "cpd24897",
        "inchikey": "QUULGYZOHAYXQD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "eicosanyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: arachidyl arachidate; eicosanyl eicosanoate; eicosanyl icosanoate; eicosyl eicosanoate; icosyl icosanoate",
            "MetaCyc: CPD-7801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 762.55,
        "deltagerr": 3.41,
        "formula": "C40H80O2",
        "id": "cpd24898",
        "inchikey": "VJFBRZCPEBSUHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "eicosanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arachicyl behenate",
        "abstract_compound": null,
        "aliases": [
            "Name: arachicyl behenate; docosanoic acid, eicosanyl ester; docosanoic acid, eicosyl ester; eicosanyl docosanoate; eicosyl docosanoate; icosyl docosanoate",
            "MetaCyc: CPD-7802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 804.86,
        "deltagerr": 3.59,
        "formula": "C42H84O2",
        "id": "cpd24899",
        "inchikey": "JWEYEHAVGPUUDR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "arachicyl behenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dotriacontanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: dotriacontanyl octadecanoate; dotriacontyl octadecanoate",
            "MetaCyc: CPD-7813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 974.13,
        "deltagerr": 4.32,
        "formula": "C50H100O2",
        "id": "cpd24900",
        "inchikey": "NJDJRSMDOHDHIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 732.0,
        "name": "dotriacontanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:51:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dotriacontanyl docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: dotriacontanyl docosanoate; dotriacontyl docosanoate",
            "MetaCyc: CPD-7814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1058.77,
        "deltagerr": 4.69,
        "formula": "C54H108O2",
        "id": "cpd24901",
        "inchikey": "OLHNYHSJXVMISD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.0,
        "name": "dotriacontanyl docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:55:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dotriacontanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: dotriacontanyl eicosanoate; dotriacontanyl icosanoate; dotriacontyl eicosanoate; dotriacontyl icosanoate",
            "MetaCyc: CPD-7815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1016.45,
        "deltagerr": 4.5,
        "formula": "C52H104O2",
        "id": "cpd24902",
        "inchikey": "WSTLCLPZBFBUJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 760.0,
        "name": "dotriacontanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:53:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dotriacontanyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: dotriacontanyl hexadecanoate; dotriacontyl hexadecanoate",
            "MetaCyc: CPD-7816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.81,
        "deltagerr": 4.14,
        "formula": "C48H96O2",
        "id": "cpd24903",
        "inchikey": "FMGHDGZLCHHZKR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "dotriacontanyl hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dodecyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: dodecyl tetracosanoate",
            "MetaCyc: CPD-7817"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 677.91,
        "deltagerr": 3.04,
        "formula": "C36H72O2",
        "id": "cpd24904",
        "inchikey": "HAGRZKYNCNHUOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "dodecyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dodecyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: dodecyl hexacosanoate",
            "MetaCyc: CPD-7818"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 720.23,
        "deltagerr": 3.22,
        "formula": "C38H76O2",
        "id": "cpd24905",
        "inchikey": "OVICMENYXGQEQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "dodecyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanyl tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanyl tetracosanoate; docosyl tetracosanoate",
            "MetaCyc: CPD-7819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 889.5,
        "deltagerr": 3.95,
        "formula": "C46H92O2",
        "id": "cpd24906",
        "inchikey": "FRFMHEKZBITLOK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "docosanyl tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanyl octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanyl octadecanoate; docosyl octadecanoate",
            "MetaCyc: CPD-7820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 762.55,
        "deltagerr": 3.41,
        "formula": "C40H80O2",
        "id": "cpd24907",
        "inchikey": "SRKUMCYSWLWLLS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "docosanyl octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanyl octacosanoate",
            "MetaCyc: CPD-7821"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 974.13,
        "deltagerr": 4.32,
        "formula": "C50H100O2",
        "id": "cpd24908",
        "inchikey": "SYSJGBGVQQOONO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 732.0,
        "name": "docosanyl octacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:51:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanyl hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanyl hexadecanoate; docosyl hexadecanoate",
            "MetaCyc: CPD-7822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 720.23,
        "deltagerr": 3.22,
        "formula": "C38H76O2",
        "id": "cpd24909",
        "inchikey": "FVFPPJUUWBXKFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "docosanyl hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanyl hexacosanoate; docosyl hexacosanoate",
            "MetaCyc: CPD-7823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 931.81,
        "deltagerr": 4.14,
        "formula": "C48H96O2",
        "id": "cpd24910",
        "inchikey": "TWQMJZDTLVPBKI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "docosanyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanyl eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanyl eicosanoate; docosanyl icosanoate; docosyl icosanoate",
            "MetaCyc: CPD-7824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 804.86,
        "deltagerr": 3.59,
        "formula": "C42H84O2",
        "id": "cpd24911",
        "inchikey": "XRBFFXWJPXHRME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "docosanyl eicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanyl docosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanyl docosanoate; docosyl docosanoate",
            "MetaCyc: CPD-7825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 847.18,
        "deltagerr": 3.77,
        "formula": "C44H88O2",
        "id": "cpd24912",
        "inchikey": "NJIMZDGGLTUCPX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "docosanyl docosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:45:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decyl octacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: decyl octacosanoate",
            "MetaCyc: CPD-7826"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 720.23,
        "deltagerr": 3.22,
        "formula": "C38H76O2",
        "id": "cpd24913",
        "inchikey": "DSELGPLUEYRTSM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "decyl octacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:39:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decyl hexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: decyl hexacosanoate",
            "MetaCyc: CPD-7827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 677.91,
        "deltagerr": 3.04,
        "formula": "C36H72O2",
        "id": "cpd24914",
        "inchikey": "WRIPGCUGFXONCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.0,
        "name": "decyl hexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.03",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carbocerate",
        "abstract_compound": null,
        "aliases": [
            "Name: carbocerate; carboceric acid; heptacosanoate; heptacosanoic acid",
            "MetaCyc: CPD-7829"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 472.9,
        "deltagerr": 2.28,
        "formula": "C27H53O2",
        "id": "cpd24915",
        "inchikey": "VXZBFBRLRNDJCS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "carbocerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Heptadecanoic_acid; heptadecanoate; heptadecanoic acid; margarate; margaric acid",
            "MetaCyc: CPD-7830"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 261.31,
        "deltagerr": 1.36,
        "formula": "C17H33O2",
        "id": "cpd24916",
        "inchikey": "KEMQGTRYUADPNZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "heptadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "montanate",
        "abstract_compound": null,
        "aliases": [
            "Name: montanate; montanic acid; octacosanoate; octacosanoic acid",
            "AraCyc: CPD-7833",
            "MetaCyc: CPD-7833",
            "PlantCyc: CPD-7833"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 494.06,
        "deltagerr": 2.37,
        "formula": "C28H55O2",
        "id": "cpd24917",
        "inchikey": "UTOPWMOLSKOLTQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "montanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tricosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: tricosanoate; tricosanoic acid",
            "MetaCyc: CPD-7834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 388.26,
        "deltagerr": 1.91,
        "formula": "C23H45O2",
        "id": "cpd24918",
        "inchikey": "XEZVDURJDFGERA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "tricosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: pentacosanoate; pentacosanoic acid",
            "MetaCyc: CPD-7835"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 430.58,
        "deltagerr": 2.1,
        "formula": "C25H49O2",
        "id": "cpd24919",
        "inchikey": "MWMPEAHGUXCSMY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.0,
        "name": "pentacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melissate",
        "abstract_compound": null,
        "aliases": [
            "Name: melissate; melissic acid; myricic acid; n-triacontanoic acid; triacontanoate; triacontanoic acid",
            "AraCyc: CPD-7837",
            "MetaCyc: CPD-7837",
            "PlantCyc: CPD-7837"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 536.37,
        "deltagerr": 2.56,
        "formula": "C30H59O2",
        "id": "cpd24920",
        "inchikey": "VHOCUJPBKOZGJD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "melissate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "WBA",
        "abstract_compound": null,
        "aliases": [
            "Name: WBA; Wedding Bells Anthocyanin; Wedding Bells anthocyanin",
            "MetaCyc: CPD-7841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -373.35,
        "deltagerr": 6.5,
        "formula": "C73H81O38",
        "id": "cpd24921",
        "inchikey": "UDJHLLZYOGNRKW-YABVONNZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1564.0,
        "name": "WBA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc(ccc1OC1[C@H]([C@H]([C@H]([C@H](COC(=O)/C=C/c2ccc(c(c2)OC2[C@@H]([C@@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O1)O)O)O)/C=C/C(=O)OC[C@H]1[C@@H]([C@@H]([C@@H](C(OC2=Cc3c(cc(cc3[O]=C2c2ccc(cc2)O)O)O)O1)OC1[C@H]([C@H]([C@H]([C@H](COC(=O)/C=C/c2ccc(c(c2)OC2[C@@H]([C@@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O1)O)O)O)O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-docosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-docosanol; behenic alcohol; behenyl alcohol; docosan-1-ol; docosyl alcohol; n-docosanol",
            "MetaCyc: CPD-7845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 438.95,
        "deltagerr": 1.88,
        "formula": "C22H46O",
        "id": "cpd24922",
        "inchikey": "NOPFSRXAKWQILS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "1-docosanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:16.84",
        "pkb": "1:23:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,3'S)-astaxanthin; 3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene; 3,3'-dihydroxy-beta,beta-carotene-4,4'-dione; 3S,3'S-astaxanthin",
            "ChlamyCyc: CPD-7847",
            "MetaCyc: CPD-7847",
            "PlantCyc: CPD-7847"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 578.5,
        "deltagerr": 5.13,
        "formula": "C40H52O4",
        "id": "cpd24923",
        "inchikey": "MQZIGYBFDRPAKN-UWFIBFSHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.07;1:42:13.67",
        "pkb": "1:41:-3.51;1:42:-3.51;1:43:-5.19;1:44:-5.79",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-dihydro-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-dihydro-beta,beta-carotene; isozeaxanthin",
            "ChlamyCyc: CPD-7853",
            "MetaCyc: CPD-7853",
            "PlantCyc: CPD-7853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 690.55,
        "deltagerr": 5.16,
        "formula": "C40H56O2",
        "id": "cpd24924",
        "inchikey": "GYZWNQLEQAGWGD-DKLMTRRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "4,4'-dihydro-beta,beta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:18.18;1:42:18.18",
        "pkb": "1:41:-1.11;1:42:-1.71",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)CCC2(C)C)C(C)(C)CCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,3',4'-tetradehydroisozeaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3',4'-tetradehydroisozeaxanthin; 4,4'-dihydro-3,4,3',4'-tetradehydro-beta',beta-carotene; 4,4'-dihydro-3,4,3',4'-tetradehydro-beta,beta-carotene",
            "ChlamyCyc: CPD-7854",
            "MetaCyc: CPD-7854",
            "PlantCyc: CPD-7854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 659.47,
        "deltagerr": 5.27,
        "formula": "C40H52O2",
        "id": "cpd24925",
        "inchikey": "PNLSIRAIRUYUEO-DKLMTRRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "3,4,3',4'-tetradehydroisozeaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:10.41;1:42:11.01",
        "pkb": "1:41:-4.68;1:42:-4.68",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)=CCC2(C)C)C(C)(C)CC=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,3',4'-tetradehydro-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3',4'-tetradehydro-beta,beta-carotene",
            "ChlamyCyc: CPD-7856",
            "MetaCyc: CPD-7856",
            "PlantCyc: CPD-7856"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 753.29,
        "deltagerr": 5.49,
        "formula": "C40H52",
        "id": "cpd24926",
        "inchikey": "BKZTVLROJALEDI-JLTXGRSLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "3,4,3',4'-tetradehydro-beta,beta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C=CCC2(C)C)C(C)(C)CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-keto-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-keto-beta,beta-carotene; 3-hydroxyechinenone",
            "ChlamyCyc: CPD-7860",
            "MetaCyc: CPD-7860",
            "PlantCyc: CPD-7860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.85,
        "deltagerr": 6.06,
        "formula": "C40H54O2",
        "id": "cpd24927",
        "inchikey": "DFNMSBYEEKBETA-JZLJSYQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "3-hydroxy-4-keto-beta,beta-carotene",
        "notes": [
            "GC"
        ],
        "pka": "1:41:13.37",
        "pkb": "1:41:-3.51;1:42:-5.49",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delphinidin 3-O-(6''-O-malonyl)-beta-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-(6''-O-malonyl)-beta-glucoside",
            "AraCyc: CPD-7862",
            "BrachyCyc: CPD-7862",
            "CornCyc: CPD-7862",
            "MetaCyc: CPD-7862",
            "PlantCyc: CPD-7862"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H21O15",
        "id": "cpd24928",
        "inchikey": "FNFHDAUGLIPVPU-XQKZCQIMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "delphinidin 3-O-(6''-O-malonyl)-beta-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:7.29;1:26:6.37;1:27:10.76;1:28:13.98;1:29:3.29;1:32:7.88;1:34:13.17;1:35:12.23",
        "pkb": "1:25:-5.87;1:26:-5.97;1:27:-6.05;1:28:-6.05;1:32:-6.71;1:34:-3.68;1:35:-3.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-5'-O-beta-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-5'-O-beta-glucoside",
            "MetaCyc: CPD-7863"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H31O20",
        "id": "cpd24929",
        "inchikey": "YHLZPXCREROAPG-JMYCNATMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.0,
        "name": "delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-5'-O-beta-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:32:7.53;1:33:6.39;1:34:11.53;1:36:3.29;1:38:8.41;1:42:13.92;1:43:12.13;1:44:12.65",
        "pkb": "1:32:-5.87;1:33:-5.97;1:34:-6.10;1:38:-5.53;1:42:-3.68;1:43:-3.95;1:44:-3.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1OC(Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-(p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-(p-coumaroyl)-glucoside",
            "AraCyc: CPD-7866",
            "CornCyc: CPD-7866",
            "MetaCyc: CPD-7866",
            "PlantCyc: CPD-7866",
            "TS_Athaliana: met639_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26O13",
        "id": "cpd24930",
        "inchikey": "QAOBEOXFSUJDJL-CQMULRQDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.0,
        "name": "cyanidin 3-(p-coumaroyl)-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:31:9.42;1:32:7.45;1:33:8.12;1:34:6.39;1:35:11.52;1:37:13.22;1:38:14.74;1:39:12.29",
        "pkb": "1:31:-5.95;1:32:-5.87;1:33:-6.39;1:34:-5.97;1:35:-6.34;1:37:-3.65;1:38:-3.68;1:39:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1OC(Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-dotriacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-dotriacontanol; dotriacontanol; n-dotriacontanol",
            "MetaCyc: CPD-7868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 650.53,
        "deltagerr": 2.8,
        "formula": "C32H66O",
        "id": "cpd24931",
        "inchikey": "QOEHNLSDMADWEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "1-dotriacontanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:16.84",
        "pkb": "1:33:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-eicosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-eicosanol; 1-icosanol; arachic alcohol; arachidic alcohol; arachidyl alcohol; eicosan-1-ol; eicosanol; icosan-1-ol; icosanol; n-eicosanol",
            "AraCyc: CPD-7869",
            "MetaCyc: CPD-7869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 396.63,
        "deltagerr": 1.69,
        "formula": "C20H42O",
        "id": "cpd24932",
        "inchikey": "BTFJIXJJCSYFAL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "1-eicosanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.84",
        "pkb": "1:21:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-octadecanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-octadecanol; n-octadecanol; octadecan-1-ol; stearic alcohol; stearol; stearyl alcohol",
            "MetaCyc: CPD-7873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 354.31,
        "deltagerr": 1.51,
        "formula": "C18H38O",
        "id": "cpd24933",
        "inchikey": "GLDOVTGHNKAZLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "1-octadecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.84",
        "pkb": "1:19:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-tetracosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-tetracosanol; lignocerol; lignoceryl alcohol; n-tetracosanol; tetracosanol; tetracosyl alcohol",
            "MetaCyc: CPD-7874"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 481.27,
        "deltagerr": 2.06,
        "formula": "C24H50O",
        "id": "cpd24934",
        "inchikey": "TYWMIZZBOVGFOV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "1-tetracosanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:16.84",
        "pkb": "1:25:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-tetradecanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-tetradecanol; myristic alcohol; myristyl alcohol; n-tetradecanol; tetradecan-1-ol; tetradecanol; tetradecyl alcohol",
            "AraCyc: CPD-7875",
            "MetaCyc: CPD-7875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 269.68,
        "deltagerr": 1.15,
        "formula": "C14H30O",
        "id": "cpd24935",
        "inchikey": "HLZKNKRTKFSKGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "1-tetradecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.84",
        "pkb": "1:15:-1.99",
        "smiles": "CCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-tetratriacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-tetratriacontanol; geddic alcohol; n-tetratriacontanol",
            "MetaCyc: CPD-7876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 692.85,
        "deltagerr": 2.98,
        "formula": "C34H70O",
        "id": "cpd24936",
        "inchikey": "OULAJFUGPPVRBK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "1-tetratriacontanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:16.84",
        "pkb": "1:35:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosanal",
        "abstract_compound": null,
        "aliases": [
            "Name: docosanal",
            "MetaCyc: CPD-7879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 428.58,
        "deltagerr": 1.88,
        "formula": "C22H44O",
        "id": "cpd24937",
        "inchikey": "ULCXRAFXRZTNRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "docosanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:17.93",
        "pkb": "1:23:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dotriacontanal",
        "abstract_compound": null,
        "aliases": [
            "Name: dotriacontanal",
            "AraCyc: CPD-7881",
            "MetaCyc: CPD-7881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 640.17,
        "deltagerr": 2.8,
        "formula": "C32H64O",
        "id": "cpd24938",
        "inchikey": "NNZVKPZICXRDJI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.0,
        "name": "dotriacontanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:17.93",
        "pkb": "1:33:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosanal",
        "abstract_compound": null,
        "aliases": [
            "Name: eicosanal; icosanal",
            "AraCyc: CPD-7882",
            "MetaCyc: CPD-7882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 386.26,
        "deltagerr": 1.69,
        "formula": "C20H40O",
        "id": "cpd24939",
        "inchikey": "FWBUWJHWAKTPHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "eicosanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.93",
        "pkb": "1:21:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexacosanal",
        "abstract_compound": null,
        "aliases": [
            "Name: hexacosanal",
            "AraCyc: CPD-7883",
            "MetaCyc: CPD-7883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 513.21,
        "deltagerr": 2.25,
        "formula": "C26H52O",
        "id": "cpd24940",
        "inchikey": "QAXXQMIHMLTJQI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "hexacosanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:17.93",
        "pkb": "1:27:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octacosanal",
        "abstract_compound": null,
        "aliases": [
            "Name: octacosanal",
            "AraCyc: CPD-7884",
            "MetaCyc: CPD-7884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 555.53,
        "deltagerr": 2.43,
        "formula": "C28H56O",
        "id": "cpd24941",
        "inchikey": "LVXORIXZNUNHGQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "octacosanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:17.93",
        "pkb": "1:29:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosanal",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanal",
            "AraCyc: CPD-7885",
            "MetaCyc: CPD-7885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 470.9,
        "deltagerr": 2.06,
        "formula": "C24H48O",
        "id": "cpd24942",
        "inchikey": "HGINZVDZNQJVLQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "tetracosanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.93",
        "pkb": "1:25:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetratriacontanal",
        "abstract_compound": null,
        "aliases": [
            "Name: tetratriacontanal",
            "AraCyc: CPD-7887",
            "MetaCyc: CPD-7887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 682.48,
        "deltagerr": 2.98,
        "formula": "C34H68O",
        "id": "cpd24943",
        "inchikey": "ZSRZISBVEUGQRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "tetratriacontanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:17.93",
        "pkb": "1:35:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triacontanal",
        "abstract_compound": null,
        "aliases": [
            "Name: triacontanal",
            "AraCyc: CPD-7888",
            "MetaCyc: CPD-7888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 597.85,
        "deltagerr": 2.61,
        "formula": "C30H60O",
        "id": "cpd24944",
        "inchikey": "CGNVIRPGBUXJES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "triacontanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:17.93",
        "pkb": "1:31:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-hexacosenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-hexacosenal",
            "MetaCyc: CPD-7889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 512.23,
        "deltagerr": 2.22,
        "formula": "C26H50O",
        "id": "cpd24945",
        "inchikey": "PSCVTKNOUGTZPE-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "20-hexacosenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:17.93",
        "pkb": "1:27:-6.94",
        "smiles": "CCCCC/C=C/CCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21,24-triacontadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: 21,24-triacontadienal",
            "MetaCyc: CPD-7890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 595.87,
        "deltagerr": 2.59,
        "formula": "C30H56O",
        "id": "cpd24946",
        "inchikey": "XWAKUGQONMFUJB-AVQMFFATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "21,24-triacontadienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:17.93",
        "pkb": "1:31:-6.94",
        "smiles": "CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heneicosanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heneicosanone; heneicosa-2-one",
            "MetaCyc: CPD-7891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 406.03,
        "deltagerr": 1.73,
        "formula": "C21H42O",
        "id": "cpd24947",
        "inchikey": "VUVUIDMZOWHIIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "2-heneicosanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:22:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hentriacontanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hentriacontanone; hentriaconta-2-one",
            "MetaCyc: CPD-7892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 617.62,
        "deltagerr": 2.64,
        "formula": "C31H62O",
        "id": "cpd24948",
        "inchikey": "KTGKDWJBRNYLBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "2-hentriacontanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:32:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptacosanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptacosanone; heptacosa-2-one",
            "MetaCyc: CPD-7893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 532.98,
        "deltagerr": 2.27,
        "formula": "C27H54O",
        "id": "cpd24949",
        "inchikey": "MJEFMWGOVVCQIK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "2-heptacosanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:28:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptadecanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptadecanone; 2-heptadeconone; heptadecan-2-one",
            "MetaCyc: CPD-7894"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 321.4,
        "deltagerr": 1.36,
        "formula": "C17H34O",
        "id": "cpd24950",
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        "linked_compound": null,
        "mass": 254.0,
        "name": "2-heptadecanone",
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            "GC",
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            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:18:-7.27",
        "smiles": "CCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nonacosanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonacosanone; nonacosa-2-one",
            "MetaCyc: CPD-7895"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 575.3,
        "deltagerr": 2.46,
        "formula": "C29H58O",
        "id": "cpd24951",
        "inchikey": "LSNQHUIPBPTUCQ-UHFFFAOYSA-N",
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        "linked_compound": null,
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        "name": "2-nonacosanone",
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            "GC",
            "EQ",
            "EQU"
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        "pka": "1:2:19.64",
        "pkb": "1:30:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nonadecanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonadecanone; nonadeca-2-one",
            "MetaCyc: CPD-7896"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 363.71,
        "deltagerr": 1.54,
        "formula": "C19H38O",
        "id": "cpd24952",
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        "linked_compound": null,
        "mass": 282.0,
        "name": "2-nonadecanone",
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            "GC",
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            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:20:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-pentacosanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-pentacosanone; pentacosa-2-one",
            "MetaCyc: CPD-7897"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 490.66,
        "deltagerr": 2.09,
        "formula": "C25H50O",
        "id": "cpd24953",
        "inchikey": "CDTIEPBCRWXMBD-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "mass": 366.0,
        "name": "2-pentacosanone",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:26:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-pentadecanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-pentadecanone; methyl tridecyl ketone; pentadecan-2-one",
            "MetaCyc: CPD-7898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 279.08,
        "deltagerr": 1.18,
        "formula": "C15H30O",
        "id": "cpd24954",
        "inchikey": "CJPNOLIZCWDHJK-UHFFFAOYSA-N",
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        "mass": 226.0,
        "name": "2-pentadecanone",
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            "EQU"
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        "pka": "1:2:19.64",
        "pkb": "1:16:-7.27",
        "smiles": "CCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-tricosanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-tricosanone",
            "MetaCyc: CPD-7899"
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        "comprised_of": null,
        "deltag": 448.35,
        "deltagerr": 1.91,
        "formula": "C23H46O",
        "id": "cpd24955",
        "inchikey": "HMGAHRPPRPQDAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 338.0,
        "name": "2-tricosanone",
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        "pka": "1:2:19.64",
        "pkb": "1:24:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sinapaldehyde glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: sinapaldehyde glucoside; sinapyl aldehyde-4-O-beta-D-glucopyranoside",
            "AraCyc: CPD-79",
            "BrachyCyc: CPD-79",
            "MaizeCyc: CPD-79",
            "MetaCyc: CPD-79",
            "PlantCyc: CPD-79"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.62,
        "formula": "C17H22O9",
        "id": "cpd24956",
        "inchikey": "OYTCTPHTVUEGCL-GCPOEHJPSA-N",
        "is_cofactor": 0,
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        "name": "sinapaldehyde glucoside",
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            "EQU"
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        "pka": "1:19:15.03;1:20:14.42;1:21:13.20;1:22:12.20",
        "pkb": "1:18:-4.53;1:19:-2.98;1:20:-3.65;1:21:-3.68;1:22:-3.95;1:23:-5.58;1:24:-5.03;1:25:-4.02",
        "smiles": "COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-tridecanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-tridecanone; methyl undecyl ketone; tridecan-2-one",
            "MetaCyc: CPD-7901",
            "PlantCyc: CPD-7901"
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        "deltagerr": 1.01,
        "formula": "C13H26O",
        "id": "cpd24957",
        "inchikey": "CYIFVRUOHKNECG-UHFFFAOYSA-N",
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        "linked_compound": null,
        "mass": 198.0,
        "name": "2-tridecanone",
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        "pka": "1:2:19.64",
        "pkb": "1:14:-7.27",
        "smiles": "CCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "siroheme amide",
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        "aliases": [
            "Name: siroheme amide",
            "MetaCyc: CPD-7903"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H38FeN5O15",
        "id": "cpd24958",
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        "linked_compound": null,
        "mass": 918.0,
        "name": "siroheme amide",
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        "pkb": "",
        "smiles": "C[C@@]1(CC(N)=O)C2=CC3=[N+]4C(=Cc5c(CCC(=O)[O-])c(CC(=O)[O-])c6n5[Fe-2]45N2C(=CC2=[N+]5C(=C6)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-])[C@H]1CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-tritriacontanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-tritriacontanone",
            "MetaCyc: CPD-7904"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 659.93,
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        "formula": "C33H66O",
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        "linked_compound": null,
        "mass": 478.0,
        "name": "2-tritriacontanone",
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        "pka": "1:2:19.64",
        "pkb": "1:34:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-heneicosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-heneicosene",
            "MetaCyc: CPD-7905"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 454.21,
        "deltagerr": 1.79,
        "formula": "C21H42",
        "id": "cpd24960",
        "inchikey": "OXMNNDGSBHLYIE-VQHVLOKHSA-N",
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        "mass": 294.0,
        "name": "4-heneicosene",
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        "pka": "",
        "pkb": "",
        "smiles": "CCC/C=C/CCCCCCCCCCCCCCCC",
        "source": "Primary Database"
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    {
        "abbreviation": "4-hentriacontene",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-7906"
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        "pka": "",
        "pkb": "",
        "smiles": "CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "siroamide",
        "abstract_compound": null,
        "aliases": [
            "Name: siroamide",
            "MetaCyc: CPD-7907"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 861.0,
        "name": "siroamide",
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        "pka": "1:50:3.09;1:52:3.73;1:54:3.96;1:56:4.40;1:58:4.17;1:60:3.47;1:62:4.68",
        "pkb": "1:44:5.08",
        "smiles": "C[C@@]1(CC(N)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]5CCC(=O)[O-])C(CC(=O)[O-])=C4CCC(=O)[O-])c(CCC(=O)[O-])c3CC(=O)[O-]",
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    {
        "abbreviation": "4-heptacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-heptacosene",
            "MetaCyc: CPD-7908"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 581.16,
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        "name": "4-heptacosene",
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        "pka": "",
        "pkb": "",
        "smiles": "CCC/C=C/CCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nonacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nonacosene",
            "MetaCyc: CPD-7909"
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        "charge": 0,
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        "deltagerr": 2.51,
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        "linked_compound": null,
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        "name": "4-nonacosene",
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        "pka": "",
        "pkb": "",
        "smiles": "CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-pentacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-pentacosene",
            "MetaCyc: CPD-7910"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 538.84,
        "deltagerr": 2.15,
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        "linked_compound": null,
        "mass": 350.0,
        "name": "4-pentacosene",
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        "pka": "",
        "pkb": "",
        "smiles": "CCC/C=C/CCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-tricosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-tricosene",
            "MetaCyc: CPD-7911"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 496.53,
        "deltagerr": 1.97,
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        "inchikey": "JZESIUDLLVDDFR-VQHVLOKHSA-N",
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        "linked_compound": null,
        "mass": 322.0,
        "name": "4-tricosene",
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        "pka": "",
        "pkb": "",
        "smiles": "CCC/C=C/CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hexacosenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hexacosenal",
            "MetaCyc: CPD-7912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 512.23,
        "deltagerr": 2.22,
        "formula": "C26H50O",
        "id": "cpd24967",
        "inchikey": "ZSMIJNNCOXQNIR-QURGRASLSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 378.0,
        "name": "5-hexacosenal",
        "notes": [
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        ],
        "pka": "1:25:17.79",
        "pkb": "1:27:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-octacosenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-octacosenal",
            "MetaCyc: CPD-7913"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 554.54,
        "deltagerr": 2.4,
        "formula": "C28H54O",
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        "inchikey": "CTMMTALUGHTGDP-WCWDXBQESA-N",
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        "linked_compound": null,
        "mass": 406.0,
        "name": "5-octacosenal",
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        "pka": "1:27:17.79",
        "pkb": "1:29:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-triacontenal",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-7914"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 596.86,
        "deltagerr": 2.58,
        "formula": "C30H58O",
        "id": "cpd24969",
        "inchikey": "LEYKHODFWBTPSN-OCEACIFDSA-N",
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        "mass": 434.0,
        "name": "5-triacontenal",
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        "pka": "1:29:17.79",
        "pkb": "1:31:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,9-nonacosadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,9-nonacosadiene",
            "MetaCyc: CPD-7915"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 622.49,
        "deltagerr": 2.51,
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        "id": "cpd24970",
        "inchikey": "MLGJAECFTZFKSQ-GRAPOSQESA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "6,9-nonacosadiene",
        "notes": [
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            "EQU"
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        "pka": "",
        "pkb": "",
        "smiles": "CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,9-heptacosadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,9-heptacosadiene",
            "MetaCyc: CPD-7916"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 580.17,
        "deltagerr": 2.33,
        "formula": "C27H52",
        "id": "cpd24971",
        "inchikey": "MXYKTCVNLAEVMT-GRAPOSQESA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 376.0,
        "name": "6,9-heptacosadiene",
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        "pka": "",
        "pkb": "",
        "smiles": "CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hentriacontene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hentriacontene",
            "MetaCyc: CPD-7917"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 665.8,
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        "formula": "C31H62",
        "id": "cpd24972",
        "inchikey": "JMKCWKMHDPYHQE-ACCUITESSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 434.0,
        "name": "6-hentriacontene",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "CCCCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-heptacosene",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-7918"
        ],
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        "comprised_of": null,
        "deltag": 581.16,
        "deltagerr": 2.33,
        "formula": "C27H54",
        "id": "cpd24973",
        "inchikey": "GPUJFECDTCHKHN-ACCUITESSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.0,
        "name": "6-heptacosene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCC/C=C/CCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-nonacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-nonacosene",
            "MetaCyc: CPD-7919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 623.48,
        "deltagerr": 2.51,
        "formula": "C29H58",
        "id": "cpd24974",
        "inchikey": "SMJMXXKSNDPQLQ-ACCUITESSA-N",
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        "linked_compound": null,
        "mass": 406.0,
        "name": "6-nonacosene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCC/C=C/CCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-pentacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-pentacosene",
            "MetaCyc: CPD-7920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 538.84,
        "deltagerr": 2.15,
        "formula": "C25H50",
        "id": "cpd24975",
        "inchikey": "AEXGFEKDVWIAJU-ACCUITESSA-N",
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        "linked_compound": null,
        "mass": 350.0,
        "name": "6-pentacosene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCC/C=C/CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,12-nonacosadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,12-nonacosadiene",
            "MetaCyc: CPD-7921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 622.49,
        "deltagerr": 2.51,
        "formula": "C29H56",
        "id": "cpd24976",
        "inchikey": "QKIQKCIRLFFCGE-VQTMXSGGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "9,12-nonacosadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,12-hentriacontadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,12-hentriacontadiene",
            "MetaCyc: CPD-7922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 664.81,
        "deltagerr": 2.69,
        "formula": "C31H60",
        "id": "cpd24977",
        "inchikey": "CUXQCIHYTBJCLQ-VQTMXSGGSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.0,
        "name": "9,12-hentriacontadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,12-heptacosadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,12-heptacosadiene",
            "MetaCyc: CPD-7928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 580.17,
        "deltagerr": 2.33,
        "formula": "C27H52",
        "id": "cpd24978",
        "inchikey": "DJRKXPOZYXZULE-VQTMXSGGSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "9,12-heptacosadiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hentriacontene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-hentriacontene",
            "MetaCyc: CPD-7929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 665.8,
        "deltagerr": 2.69,
        "formula": "C31H62",
        "id": "cpd24979",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "9-hentriacontene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-heptacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-heptacosene",
            "MetaCyc: CPD-7930"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.33,
        "formula": "C27H54",
        "id": "cpd24980",
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        "linked_compound": null,
        "mass": 378.0,
        "name": "9-heptacosene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-nonacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-nonacosene",
            "MetaCyc: CPD-7931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 623.48,
        "deltagerr": 2.51,
        "formula": "C29H58",
        "id": "cpd24981",
        "inchikey": "LPRICKRYSNFONS-HTXNQAPBSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "9-nonacosene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-pentacosene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-pentacosene",
            "MetaCyc: CPD-7932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 538.84,
        "deltagerr": 2.15,
        "formula": "C25H50",
        "id": "cpd24982",
        "inchikey": "YJTCMKZGFBOKQS-HTXNQAPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "9-pentacosene",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9E)-tricos-9-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (9E)-tricos-9-ene; (E)-9-tricosene",
            "MetaCyc: CPD-7933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 496.53,
        "deltagerr": 1.97,
        "formula": "C23H46",
        "id": "cpd24983",
        "inchikey": "IGOWHGRNPLFNDJ-HTXNQAPBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "(9E)-tricos-9-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heneicosane",
        "abstract_compound": null,
        "aliases": [
            "Name: heneicosane; henicosane; n-heneicosane",
            "MetaCyc: CPD-7935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 455.2,
        "deltagerr": 1.82,
        "formula": "C21H44",
        "id": "cpd24984",
        "inchikey": "FNAZRRHPUDJQCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "heneicosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptacosane",
        "abstract_compound": null,
        "aliases": [
            "Name: heptacosane; n-heptacosane",
            "AraCyc: CPD-7939",
            "MetaCyc: CPD-7939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 582.15,
        "deltagerr": 2.37,
        "formula": "C27H56",
        "id": "cpd24985",
        "inchikey": "BJQWYEJQWHSSCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.0,
        "name": "heptacosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-nonadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-nonadecane; nonadecane",
            "ChlamyCyc: CPD-7942",
            "MetaCyc: CPD-7942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 412.88,
        "deltagerr": 1.64,
        "formula": "C19H40",
        "id": "cpd24986",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0,
        "name": "n-nonadecane",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-pentacosane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-pentacosane; pentacosane",
            "AraCyc: CPD-7944",
            "MetaCyc: CPD-7944"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 539.83,
        "deltagerr": 2.18,
        "formula": "C25H52",
        "id": "cpd24987",
        "inchikey": "YKNWIILGEFFOPE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "n-pentacosane",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-3'-4'-didehydro-beta,psi-caroten-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3'-4'-didehydro-beta,psi-caroten-4-one; 3-hydroxy-4-ketotorulene; HDCO",
            "MetaCyc: CPD-7951"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 708.56,
        "deltagerr": 5.18,
        "formula": "C40H52O2",
        "id": "cpd24988",
        "inchikey": "JQSLJBXSPJMQQS-AYQHOUQYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.0,
        "name": "3-hydroxy-3'-4'-didehydro-beta,psi-caroten-4-one",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:41:13.37",
        "pkb": "1:41:-3.51;1:42:-5.49",
        "smiles": "CC(C)=C/C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)C(O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-ketotorulene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ketotorulene",
            "MetaCyc: CPD-7952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 235.54,
        "deltagerr": 7.22,
        "formula": "C40H52O",
        "id": "cpd24989",
        "inchikey": "PQLCIULTTLEVLF-DRTFDKPYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0,
        "name": "4-ketotorulene",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:41:-4.75",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',5-dihydroxy-3,3',7,8-tetramethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5-dihydroxy-3,3',7,8-tetramethoxyflavone; ternatin",
            "MetaCyc: CPD-7954"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -166.66,
        "deltagerr": 3.17,
        "formula": "C19H18O8",
        "id": "cpd24990",
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        "linked_compound": null,
        "mass": 374.0,
        "name": "4',5-dihydroxy-3,3',7,8-tetramethoxyflavone",
        "notes": [
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        "pka": "1:20:9.04;1:21:7.65",
        "pkb": "1:20:-5.55;1:21:-6.37;1:22:-9.91;1:23:-4.32;1:24:-4.77;1:25:-6.78;1:26:-5.14;1:27:-5.60",
        "smiles": "COc1cc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetylajmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: acetylajmaline",
            "AraCyc: CPD-7956",
            "CornCyc: CPD-7956",
            "MetaCyc: CPD-7956",
            "PlantCyc: CPD-7956"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N2O3",
        "id": "cpd24991",
        "inchikey": "SRISWFJLVRCABV-MOCMLKAESA-O",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 368.0,
        "name": "acetylajmaline",
        "notes": [
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        "pka": "1:26:13.33",
        "pkb": "1:23:0.33;1:24:7.27;1:25:-7.17;1:26:-3.53",
        "smiles": "CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5OC(C)=O)[NH+]3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3R,3'R-astaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3R,3'R-astaxanthin",
            "MetaCyc: CPD-7957"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.13,
        "formula": "C40H52O4",
        "id": "cpd24992",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "3R,3'R-astaxanthin",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.07;1:42:13.67",
        "pkb": "1:41:-3.51;1:42:-3.51;1:43:-5.19;1:44:-5.79",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3R,3'S-astaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3R,3'S-astaxanthin; meso-astaxanthin",
            "MetaCyc: CPD-7958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.18,
        "deltagerr": 6.05,
        "formula": "C40H52O4",
        "id": "cpd24993",
        "inchikey": "MQZIGYBFDRPAKN-GNBIBNSWSA-N",
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        "linked_compound": null,
        "mass": 596.0,
        "name": "3R,3'S-astaxanthin",
        "notes": [
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        "pka": "1:41:13.07;1:42:13.67",
        "pkb": "1:41:-3.51;1:42:-3.51;1:43:-5.79;1:44:-5.19",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delphinidin 3-O-glucosyl-5-O-caffeoylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-glucosyl-5-O-caffeoylglucoside",
            "AraCyc: CPD-7960",
            "CornCyc: CPD-7960",
            "MaizeCyc: CPD-7960",
            "MetaCyc: CPD-7960",
            "PlantCyc: CPD-7960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36O20",
        "id": "cpd24994",
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        "linked_compound": null,
        "mass": 788.0,
        "name": "delphinidin 3-O-glucosyl-5-O-caffeoylglucoside",
        "notes": [
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        "pka": "1:38:6.61;1:39:10.77;1:40:9.21;1:41:13.38;1:42:11.95;1:44:7.57;1:49:12.82;1:50:12.40",
        "pkb": "1:38:-5.92;1:39:-6.28;1:40:-6.30;1:41:-6.05;1:42:-6.05;1:44:-6.71;1:49:-3.95;1:50:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1OC(Oc2cc([O-])cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-glucosyl-5-O-(caffeoylglucoside-3'-O-glucoside); delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside",
            "AraCyc: CPD-7963",
            "CornCyc: CPD-7963",
            "MaizeCyc: CPD-7963",
            "MetaCyc: CPD-7963",
            "PlantCyc: CPD-7963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H46O25",
        "id": "cpd24995",
        "inchikey": "BIBNUKILYWNEFA-XQCSBWSISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.0,
        "name": "delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:6.66;1:46:11.44;1:47:11.95;1:48:9.26;1:50:8.28;1:57:12.63;1:58:12.30;1:59:13.06",
        "pkb": "1:45:-5.92;1:46:-6.28;1:47:-6.30;1:48:-6.10;1:50:-5.53;1:57:-3.95;1:58:-3.95;1:59:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4cc(O)c(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bixin aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: bixin aldehyde",
            "AraCyc: CPD-7968",
            "CornCyc: CPD-7968",
            "MetaCyc: CPD-7968",
            "PlantCyc: CPD-7968",
            "SoyCyc: CPD-7968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 412.34,
        "deltagerr": 3.42,
        "formula": "C24H28O2",
        "id": "cpd24996",
        "inchikey": "IMKFJOUBSRCEPD-DBTAAFGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "bixin aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:25:-4.00;1:26:-4.60",
        "smiles": "CC(/C=C/C=O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bixin dimethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: bixin dimethyl ester",
            "CornCyc: CPD-7973",
            "MetaCyc: CPD-7973",
            "PlantCyc: CPD-7973",
            "SoyCyc: CPD-7973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 360.88,
        "deltagerr": 3.54,
        "formula": "C26H32O4",
        "id": "cpd24997",
        "inchikey": "UNTSJRBZLAUZBX-VBBCTIIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "bixin dimethyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:27:-6.50;1:28:-7.10",
        "smiles": "COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-hydroxynerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-hydroxynerol; 8-hydroxynerol",
            "MetaCyc: CPD-7979"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.72,
        "deltagerr": 0.99,
        "formula": "C10H18O2",
        "id": "cpd24998",
        "inchikey": "PREUOUJFXMCMSJ-SCWCTGRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "10-hydroxynerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.16;1:12:16.82",
        "pkb": "1:11:-2.22;1:12:-2.08",
        "smiles": "C/C(=C/CO)CC/C=C(\\C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hotrienol",
        "abstract_compound": null,
        "aliases": [
            "Name: hotrienol",
            "MetaCyc: CPD-7983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 180.83,
        "deltagerr": 1.07,
        "formula": "C10H16O",
        "id": "cpd24999",
        "inchikey": "ZJIQIJIQBTVTDY-VOTSOKGWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "hotrienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.37",
        "pkb": "1:11:-1.32",
        "smiles": "C=CC(C)(O)C/C=C/C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "metabisulfite",
        "abstract_compound": null,
        "aliases": [
            "Name: metabisulfite",
            "MetaCyc: CPD-7987"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O5S2",
        "id": "cpd25000",
        "inchikey": "WBZKQQHYRPRKNJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "metabisulfite",
        "notes": [
            "GC"
        ],
        "pka": "1:2:2.00;1:4:-2.72",
        "pkb": "",
        "smiles": "O=S([O-])S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DFML",
        "abstract_compound": null,
        "aliases": [
            "Name: DFML; DL -alpha-difluoromethyllysine",
            "MetaCyc: CPD-7990",
            "PlantCyc: CPD-7990"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15F2N2O2",
        "id": "cpd25001",
        "inchikey": "WNICGTIQUHHISW-UHFFFAOYSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "DFML",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:13:2.33",
        "pkb": "1:10:10.21;1:11:7.31",
        "smiles": "[NH3+]CCCCC([NH3+])(C(=O)[O-])C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylvaleryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylvaleryl-CoA",
            "MetaCyc: CPD-7991"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -781.16,
        "deltagerr": 3.59,
        "formula": "C27H42N7O17P3S",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 865.0,
        "name": "2-methylvaleryl-CoA",
        "notes": [
            "GC"
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        "pka": "1:36:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:36:-3.87",
        "smiles": "CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-diaminohexane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-diaminohexane",
            "MetaCyc: CPD-7992"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 167.27,
        "deltagerr": 0.79,
        "formula": "C6H18N2",
        "id": "cpd25003",
        "inchikey": "NAQMVNRVTILPCV-UHFFFAOYSA-P",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "1,6-diaminohexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:10.51;1:8:9.90",
        "smiles": "[NH3+]CCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 7-O-glucoside",
            "AraCyc: CPD-8007",
            "BrachyCyc: CPD-8007",
            "MaizeCyc: CPD-8007",
            "MetaCyc: CPD-8007",
            "PlantCyc: CPD-8007"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -304.78,
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        "formula": "C21H20O11",
        "id": "cpd25004",
        "inchikey": "YPWHZCPMOQGCDQ-CXWQUDHASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "kaempferol 7-O-glucoside",
        "notes": [
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        ],
        "pka": "1:22:15.03;1:23:8.47;1:24:7.08;1:25:13.20;1:27:14.42;1:28:10.26;1:29:12.20",
        "pkb": "1:22:-2.98;1:23:-6.41;1:24:-6.45;1:25:-3.65;1:27:-3.68;1:28:-3.94;1:29:-3.95;1:32:-4.40",
        "smiles": "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3,5-O-diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3,5-O-diglucoside",
            "AraCyc: CPD-8009",
            "DF_Athaliana: CPD-8009",
            "MetaCyc: CPD-8009",
            "PlantCyc: CPD-8009"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -494.04,
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        "formula": "C27H29O17",
        "id": "cpd25005",
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        "linked_compound": null,
        "mass": 626.0,
        "name": "quercetin 3,5-O-diglucoside",
        "notes": [
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        "pkb": "1:30:-7.75;1:31:-6.74;1:32:-6.32;1:34:-3.65;1:36:-3.68;1:37:-3.68;1:38:-3.95;1:39:-3.95",
        "smiles": "O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(OC3O[C@H](CO)C(O)[C@H](O)C3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3-O-rhamnoside-7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: CPD-8012",
            "DF_Athaliana: CPD-8012",
            "MetaCyc: CPD-8012",
            "PlantCyc: CPD-8012"
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        "charge": 0,
        "comprised_of": null,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 594.0,
        "name": "kaempferol 3-O-rhamnoside-7-O-glucoside",
        "notes": [
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        "pka": "1:29:8.56;1:30:7.08;1:31:15.05;1:32:14.47;1:34:13.52;1:35:13.01;1:36:11.91;1:37:12.43",
        "pkb": "1:29:-6.41;1:30:-6.45;1:31:-3.61;1:32:-3.65;1:34:-3.68;1:35:-3.68;1:36:-3.95;1:37:-3.95",
        "smiles": "C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-rhamnoside",
            "AraCyc: CPD-8013",
            "DF_Athaliana: CPD-8013",
            "MetaCyc: CPD-8013",
            "PlantCyc: CPD-8013",
            "TS_Athaliana: met641_c"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -299.33,
        "deltagerr": 3.39,
        "formula": "C21H19O11",
        "id": "cpd25007",
        "inchikey": "OXGUCUVFOIWWQJ-TUPRLDOISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "quercetin 3-O-rhamnoside",
        "notes": [
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            "EQ"
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        "pka": "1:22:6.37;1:23:8.66;1:24:11.85;1:25:7.87;1:26:13.30;1:28:14.76;1:29:12.43",
        "pkb": "1:22:-7.70;1:23:-6.74;1:24:-6.32;1:25:-6.40;1:26:-3.61;1:28:-3.68;1:29:-3.95;1:30:-4.38",
        "smiles": "C[C@@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3,7-O-diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3,7-O-diglucoside",
            "AraCyc: CPD-8033",
            "DF_Athaliana: CPD-8033",
            "MetaCyc: CPD-8033",
            "PlantCyc: CPD-8033"
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        "comprised_of": null,
        "deltag": -502.74,
        "deltagerr": 4.48,
        "formula": "C27H30O17",
        "id": "cpd25008",
        "inchikey": "BNSCASRSSGJHQH-KBGHMCAJSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.0,
        "name": "quercetin 3,7-O-diglucoside",
        "notes": [
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        "pka": "1:30:8.57;1:31:11.70;1:32:7.08;1:34:13.21;1:36:13.93;1:37:14.80;1:38:12.17;1:39:12.60",
        "pkb": "1:30:-6.74;1:31:-6.32;1:32:-6.45;1:34:-3.65;1:36:-3.68;1:37:-3.68;1:38:-3.95;1:39:-3.95",
        "smiles": "O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3,7-O-diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 3,7-O-diglucoside",
            "AraCyc: CPD-8034",
            "DF_Athaliana: CPD-8034",
            "MetaCyc: CPD-8034",
            "PlantCyc: CPD-8034"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -463.26,
        "deltagerr": 4.37,
        "formula": "C27H30O16",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 610.0,
        "name": "kaempferol 3,7-O-diglucoside",
        "notes": [
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            "EQ"
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        "pka": "1:30:8.56;1:31:7.08;1:32:15.04;1:33:14.46;1:35:13.49;1:36:12.99;1:37:12.43;1:38:11.90",
        "pkb": "1:30:-6.41;1:31:-6.45;1:32:-3.65;1:33:-3.65;1:35:-3.68;1:36:-3.68;1:37:-3.95;1:38:-3.95",
        "smiles": "O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monothiocarbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: monothiocarbonate",
            "MetaCyc: CPD-8042"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHO2S",
        "id": "cpd25010",
        "inchikey": "WRWHFVRDUAQRIQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "monothiocarbonate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:7.97;1:3:2.80",
        "pkb": "",
        "smiles": "[O-]C(O)=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol; galactopinitol A",
            "AraCyc: CPD-8047",
            "BrachyCyc: CPD-8047",
            "MetaCyc: CPD-8047",
            "PlantCyc: CPD-8047",
            "RiceCyc: CPD-8047"
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        "charge": 0,
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        "deltagerr": 1.89,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.79;1:15:12.95;1:16:15.26;1:17:14.36;1:18:13.77;1:19:13.33;1:20:12.01;1:21:12.53",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.65;1:18:-3.65;1:19:-3.65;1:20:-3.95;1:21:-3.66",
        "smiles": "CO[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
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            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:2-2-16:1-monogalactosyldiacylglycerol; 18:2-16:1-MGDG",
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            "ChlamyCyc: CPD-8075",
            "CornCyc: CPD-8075",
            "MetaCyc: CPD-8075",
            "PlantCyc: CPD-8075"
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 752.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
    },
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        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:3-2-16:1-monogalactosyldiacylglycerol; 18:3-16:1-MGDG",
            "AraCyc: CPD-8076",
            "ChlamyCyc: CPD-8076",
            "CornCyc: CPD-8076",
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            "PlantCyc: CPD-8076"
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        "linked_compound": null,
        "mass": 750.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
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            "EQU"
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        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
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    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:1-2-16:2-monogalactosyldiacylglycerol; 18:1-16:2-MGDG",
            "AraCyc: CPD-8077",
            "ChlamyCyc: CPD-8077",
            "CornCyc: CPD-8077",
            "MetaCyc: CPD-8077",
            "PlantCyc: CPD-8077"
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 752.0,
        "name": "1-(9Z-octadecenoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:3-2-16:2-monogalactosyldiacylglycerol; 18:3-16:2-MGDG",
            "AraCyc: CPD-8078",
            "ChlamyCyc: CPD-8078",
            "CornCyc: CPD-8078",
            "MetaCyc: CPD-8078",
            "PlantCyc: CPD-8078"
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 748.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:1-2-16:3-monogalactosyldiacylglycerol; 18:1-16:3-MGDG",
            "AraCyc: CPD-8079",
            "ChlamyCyc: CPD-8079",
            "CornCyc: CPD-8079",
            "MetaCyc: CPD-8079",
            "PlantCyc: CPD-8079"
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 750.0,
        "name": "1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:2-2-16:3-monogalactosyldiacylglycerol; 18:2-16:3-MGDG",
            "AraCyc: CPD-8080",
            "ChlamyCyc: CPD-8080",
            "CornCyc: CPD-8080",
            "MetaCyc: CPD-8080",
            "PlantCyc: CPD-8080"
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        "deltagerr": 3.32,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 748.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
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    {
        "abbreviation": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
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        "aliases": [
            "Name: 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:3-2-18:3-digalactosyldiacylglycerol; 18:3-18:3-DGDG",
            "AraCyc: CPD-8081",
            "ChlamyCyc: CPD-8081",
            "CornCyc: CPD-8081",
            "MetaCyc: CPD-8081",
            "PlantCyc: CPD-8081"
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 936.0,
        "name": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
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            "EQU"
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        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
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        "source": "Primary Database"
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    {
        "abbreviation": "1,2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
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        "aliases": [
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            "ChlamyCyc: CPD-8082",
            "CornCyc: CPD-8082",
            "MetaCyc: CPD-8082",
            "PlantCyc: CPD-8082"
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 940.0,
        "name": "1,2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
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            "EQU"
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        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
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        "source": "Primary Database"
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    {
        "abbreviation": "1-(9Z,12Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
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        "aliases": [
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            "AraCyc: CPD-8083",
            "ChlamyCyc: CPD-8083",
            "CornCyc: CPD-8083",
            "MetaCyc: CPD-8083",
            "PlantCyc: CPD-8083"
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 938.0,
        "name": "1-(9Z,12Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
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        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
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        "source": "Primary Database"
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        "abbreviation": "1-18:3-2-18:2-digalactosyldiacylglycerol",
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        "aliases": [
            "Name: 1-18:3-2-18:2-digalactosyldiacylglycerol; 18:3-18:2-DGDG",
            "AraCyc: CPD-8084",
            "ChlamyCyc: CPD-8084",
            "CornCyc: CPD-8084",
            "MetaCyc: CPD-8084",
            "PlantCyc: CPD-8084"
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        "comprised_of": null,
        "deltag": -344.4,
        "deltagerr": 4.61,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 938.0,
        "name": "1-18:3-2-18:2-digalactosyldiacylglycerol",
        "notes": [
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        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
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            "ChlamyCyc: CPD-8086",
            "CornCyc: CPD-8086",
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            "PlantCyc: CPD-8086"
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 746.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
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        "pka": "1:41:15.57;1:42:13.64;1:45:1.89",
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        "source": "Primary Database"
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        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
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        "aliases": [
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            "ChlamyCyc: CPD-8087",
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        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
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        ],
        "pka": "1:41:15.57;1:42:13.64;1:45:1.89",
        "pkb": "1:41:-2.97;1:42:-3.39;1:43:-6.74;1:44:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:2-2-18:1-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:2-2-18:1-phosphatidylcholine; 1-linoleoyl-2-oleoyl-phosphatidylcholine; 18:2-18:1-PC; phosphatidylcholine (1-18:2-2-18:1)",
            "AraCyc: CPD-8088",
            "ChlamyCyc: CPD-8088",
            "CornCyc: CPD-8088",
            "MetaCyc: CPD-8088",
            "PlantCyc: CPD-8088"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -210.97,
        "deltagerr": 3.74,
        "formula": "C44H82NO8P",
        "id": "cpd25038",
        "inchikey": "RTAZWRZKFSTMOY-NMSVECGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.0,
        "name": "1-18:2-2-18:1-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:3-2-18:1-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:3-2-18:1-phosphatidylcholine; 1-alpha-linolenoyl-2-oleoyl-phosphatidylcholine; 18:3-18:1-PC; phosphatidylcholine (1-18:3-2-18:1)",
            "AraCyc: CPD-8089",
            "ChlamyCyc: CPD-8089",
            "CornCyc: CPD-8089",
            "MetaCyc: CPD-8089",
            "PlantCyc: CPD-8089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -188.61,
        "deltagerr": 3.84,
        "formula": "C44H80NO8P",
        "id": "cpd25039",
        "inchikey": "LPDGUCIMNBNWEJ-BXZVQSHESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 781.0,
        "name": "1-18:3-2-18:1-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:3-2-18:2-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:3-2-18:2-phosphatidylcholine; 1-alpha-linolenoyl-2-linoleoyl-phosphatidylcholine; 18:3-18:2-PC; phosphatidylcholine (1-18:3-2-18:2)",
            "AraCyc: CPD-8090",
            "ChlamyCyc: CPD-8090",
            "CornCyc: CPD-8090",
            "MetaCyc: CPD-8090",
            "PlantCyc: CPD-8090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.25,
        "deltagerr": 4.0,
        "formula": "C44H78NO8P",
        "id": "cpd25040",
        "inchikey": "QFDYIDGUKXRPKH-VSLGLSMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 779.0,
        "name": "1-18:3-2-18:2-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-18:1-2-18:2-phosphatidylcholine; 1-oleoyl-2-linoleoyl-phosphatidylcholine; 18:1-18:2-PC; phosphatidylcholine (1-18:1-2-18:2)",
            "AraCyc: CPD-8091",
            "ChlamyCyc: CPD-8091",
            "CornCyc: CPD-8091",
            "MetaCyc: CPD-8091",
            "PlantCyc: CPD-8091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -210.97,
        "deltagerr": 3.74,
        "formula": "C44H82NO8P",
        "id": "cpd25041",
        "inchikey": "GDWULUGDXGHJIJ-VJHNMZKJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-18:1-2-18:3-phosphatidylcholine; 1-oleoyl-2-alpha-linolenoyl-phosphatidylcholine; 18:1-18:3-PC; phosphatidylcholine (1-18:1-2-18:3)",
            "AraCyc: CPD-8092",
            "ChlamyCyc: CPD-8092",
            "CornCyc: CPD-8092",
            "MetaCyc: CPD-8092",
            "PlantCyc: CPD-8092"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -188.61,
        "deltagerr": 3.84,
        "formula": "C44H80NO8P",
        "id": "cpd25042",
        "inchikey": "FVQGNFUBHWGFCY-HJOYQDMMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 781.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-18:2-2-18:3-phosphatidylcholine; 1-linoleoyl-2-alpha-linolenoyl-phosphatidylcholine; 18:2-18:3-PC; phosphatidylcholine (1-18:2-2-18:3)",
            "AraCyc: CPD-8093",
            "ChlamyCyc: CPD-8093",
            "CornCyc: CPD-8093",
            "MetaCyc: CPD-8093",
            "PlantCyc: CPD-8093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.25,
        "deltagerr": 4.0,
        "formula": "C44H78NO8P",
        "id": "cpd25043",
        "inchikey": "HZGAVPNEGHQJID-UNBCHYIMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 779.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-propenoic acid)-o-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoate; 3-(2-propenoic acid)-o-benzoquinone; 3-(prop-2-enoate)-o-benzoquinone",
            "AraCyc: CPD-8094",
            "BrachyCyc: CPD-8094",
            "CornCyc: CPD-8094",
            "MaizeCyc: CPD-8094",
            "MetaCyc: CPD-8094"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.04,
        "deltagerr": 1.88,
        "formula": "C9H5O4",
        "id": "cpd25044",
        "inchikey": "QPYQKHOKNCVKGE-RQOWECAXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "3-(2-propenoic acid)-o-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.89",
        "pkb": "1:10:-9.02",
        "smiles": "O=C([O-])/C=C\\C1=CC(=O)C(=O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone",
            "AraCyc: CPD-8095",
            "BrachyCyc: CPD-8095",
            "MaizeCyc: CPD-8095",
            "MetaCyc: CPD-8095",
            "PlantCyc: CPD-8095"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -134.91,
        "deltagerr": 1.42,
        "formula": "C9H6O5",
        "id": "cpd25045",
        "inchikey": "WZKYAGHPVQQADN-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:3.24;1:10:12.49;1:12:13.74;1:13:3.97",
        "pkb": "1:10:-3.24;1:11:-8.81;1:12:-3.74",
        "smiles": "O=C([O-])/C=C\\c1cc(=O)c(O)c[c-]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,6-trihydroxy-cis-cinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,6-trihydroxy-cis-cinnamate; 3,4,6-trihydroxy-cis-cinnamic acid",
            "AraCyc: CPD-8096",
            "BrachyCyc: CPD-8096",
            "MaizeCyc: CPD-8096",
            "MetaCyc: CPD-8096",
            "PlantCyc: CPD-8096"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.58,
        "deltagerr": 1.53,
        "formula": "C9H7O5",
        "id": "cpd25046",
        "inchikey": "GUOJZFSYQUIYCN-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "3,4,6-trihydroxy-cis-cinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.84;1:11:14.04;1:12:9.38;1:13:2.66",
        "pkb": "1:10:-5.68;1:11:-6.23;1:12:-5.98",
        "smiles": "O=C([O-])/C=C\\c1cc(O)c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid; 3,4-dihydroxy-cis-cinnamate; 3,4-dihydroxy-cis-cinnamic acid; cis-caffeate; cis-caffeic acid",
            "AraCyc: CPD-8098",
            "BrachyCyc: CPD-8098",
            "CornCyc: CPD-8098",
            "MaizeCyc: CPD-8098",
            "MetaCyc: CPD-8098"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.34,
        "deltagerr": 1.08,
        "formula": "C9H7O4",
        "id": "cpd25047",
        "inchikey": "QAIPRVGONGVQAS-RQOWECAXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.69;1:11:9.28;1:13:2.95",
        "pkb": "1:10:-6.28;1:11:-6.30",
        "smiles": "O=C([O-])/C=C\\c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coniferaldehyde glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: coniferaldehyde glucoside; coniferyl aldehyde-4-O-beta-D-glucopyranoside",
            "AraCyc: CPD-81",
            "BrachyCyc: CPD-81",
            "MaizeCyc: CPD-81",
            "MetaCyc: CPD-81",
            "PlantCyc: CPD-81"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.42,
        "deltagerr": 1.85,
        "formula": "C16H20O8",
        "id": "cpd25048",
        "inchikey": "PJFKUPRDDXTASO-FAOXUISGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "coniferaldehyde glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.03;1:19:13.20;1:20:14.42;1:21:12.20",
        "pkb": "1:17:-4.56;1:18:-2.98;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-5.16;1:23:-5.87;1:24:-4.01",
        "smiles": "COc1cc(/C=C/C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eicosatetraenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z,17Z)-eicosatetraenoate; (8Z,11Z,14Z,17Z)-eicosatetraenoic acid; (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate; Eicosatetraenoic_acid; eicosatetraenoate; eicosatetraenoic acid; icosatetraenoate",
            "ChlamyCyc: CPD-8121",
            "MetaCyc: CPD-8121",
            "PlantCyc: CPD-8121"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 320.84,
        "deltagerr": 1.82,
        "formula": "C20H31O2",
        "id": "cpd25049",
        "inchikey": "HQPCSDADVLFHHO-LTKCOYKYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "eicosatetraenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.89",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MoOS(OH)Dtpp-mP",
        "abstract_compound": null,
        "aliases": [
            "Name: MoOS(OH)Dtpp-mP; moco (sulfide); molybdenum cofactor (sulfide); thio-molybdenum cofactor",
            "AraCyc: CPD-8124",
            "ChlamyCyc: CPD-8124",
            "CornCyc: CPD-8124",
            "MetaCyc: CPD-8124",
            "PlantCyc: CPD-8124"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10MoN5O7PS3",
        "id": "cpd25050",
        "inchikey": "QNGJROMMAHOOFQ-JSUDGWJLSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "MoOS(OH)Dtpp-mP",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.61;1:13:18.79;1:15:7.83;1:17:1.24;1:19:6.22",
        "pkb": "1:11:-2.99;1:14:0.07;1:26:-3.74",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo](=O)(=S)S3)[C@@H](COP(=O)([O-])[O-])O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-nitropropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nitropropane",
            "MetaCyc: CPD-8127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO2",
        "id": "cpd25051",
        "inchikey": "JSZOAYXJRCEYSX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "1-nitropropane",
        "notes": [
            "GC"
        ],
        "pka": "1:3:9.55",
        "pkb": "",
        "smiles": "CCC[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-nitro-2-pentanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-nitro-2-pentanol",
            "MetaCyc: CPD-8128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO3",
        "id": "cpd25052",
        "inchikey": "CHOTTWGZEKCPHA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "3-nitro-2-pentanol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:9.89;1:7:13.86",
        "pkb": "1:7:-3.20",
        "smiles": "CCC(C(C)O)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: thiophenol",
            "MetaCyc: CPD-8132"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 44.3,
        "deltagerr": 2.95,
        "formula": "C6H5S",
        "id": "cpd25053",
        "inchikey": "RMVRSNDYEFQCLF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.0,
        "name": "thiophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:6.64",
        "pkb": "",
        "smiles": "[S-]c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24S)-methylcholest-5-en-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24S)-methylcholest-5-en-3beta-ol; (3beta)-ergost-5-en-3-ol; 24-epi-campesterol; 24-methyl-5-cholestene-3beta-ol; delta22-dihydrobrassicasterol; delta5-campesterol; ergost-5-en-3beta-ol",
            "AraCyc: CPD-8134",
            "BrachyCyc: CPD-8134",
            "ChlamyCyc: CPD-8134",
            "CornCyc: CPD-8134",
            "MetaCyc: CPD-8134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.38,
        "deltagerr": 6.92,
        "formula": "C28H48O",
        "id": "cpd25054",
        "inchikey": "SGNBVLSWZMBQTH-ZRUUVFCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "(24S)-methylcholest-5-en-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.20",
        "pkb": "1:29:-1.40",
        "smiles": "CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crinosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: crinosterol",
            "AraCyc: CPD-8135",
            "BrachyCyc: CPD-8135",
            "ChlamyCyc: CPD-8135",
            "CornCyc: CPD-8135",
            "MetaCyc: CPD-8135"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.74,
        "deltagerr": 6.93,
        "formula": "C28H46O",
        "id": "cpd25055",
        "inchikey": "OILXMJHPFNGGTO-SDMVIZLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "crinosterol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:18.20",
        "pkb": "1:29:-1.40",
        "smiles": "CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclohexane, nitro-",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclohexane, nitro-; nitrocyclohexane",
            "MetaCyc: CPD-8139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO2",
        "id": "cpd25056",
        "inchikey": "NJNQUTDUIPVROZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "cyclohexane, nitro-",
        "notes": [
            "GC"
        ],
        "pka": "1:6:9.37",
        "pkb": "",
        "smiles": "O=[N+]([O-])C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-nitropentane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nitropentane",
            "MetaCyc: CPD-8140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO2",
        "id": "cpd25057",
        "inchikey": "BVALZCVRLDMXOQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "1-nitropentane",
        "notes": [
            "GC"
        ],
        "pka": "1:5:9.46",
        "pkb": "",
        "smiles": "CCCCC[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-beta-D-glucosyl-6-hydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-beta-D-glucosyl-6-hydroxyflavone",
            "MetaCyc: CPD-8143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -187.56,
        "deltagerr": 2.95,
        "formula": "C21H20O8",
        "id": "cpd25058",
        "inchikey": "IGLUETUHJXMGBD-YMQHIKHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "6-O-beta-D-glucosyl-6-hydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:24:13.20;1:25:14.42;1:26:12.20",
        "pkb": "1:22:-2.98;1:23:-7.98;1:24:-3.65;1:25:-3.68;1:26:-3.95;1:27:-5.09;1:28:-5.67;1:29:-4.26",
        "smiles": "O=c1cc(-c2ccccc2)oc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-O-beta-D-glucosyl-7-hydroxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-beta-D-glucosyl-7-hydroxyflavone",
            "MetaCyc: CPD-8144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -187.56,
        "deltagerr": 2.95,
        "formula": "C21H20O8",
        "id": "cpd25059",
        "inchikey": "RZLRADQNIZRGRA-YMQHIKHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0,
        "name": "7-O-beta-D-glucosyl-7-hydroxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:24:13.20;1:25:14.42;1:26:12.20",
        "pkb": "1:22:-2.98;1:23:-7.95;1:24:-3.65;1:25:-3.68;1:26:-3.95;1:27:-5.11;1:28:-5.69;1:29:-4.27",
        "smiles": "O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-nitrobutane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nitrobutane",
            "MetaCyc: CPD-8145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO2",
        "id": "cpd25060",
        "inchikey": "NALZTFARIYUCBY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "1-nitrobutane",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.47",
        "pkb": "",
        "smiles": "CCCC[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-nitrohexane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nitrohexane",
            "MetaCyc: CPD-8146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO2",
        "id": "cpd25061",
        "inchikey": "FEYJIFXFOHFGCC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "1-nitrohexane",
        "notes": [
            "GC"
        ],
        "pka": "1:6:9.45",
        "pkb": "",
        "smiles": "CCCCCC[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclopentane, nitro-",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopentane, nitro-; nitrocyclopentane; nitrocyclopentase",
            "MetaCyc: CPD-8148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9NO2",
        "id": "cpd25062",
        "inchikey": "CJSZWOGCKKDSJG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.0,
        "name": "cyclopentane, nitro-",
        "notes": [
            "GC"
        ],
        "pka": "1:5:9.37",
        "pkb": "",
        "smiles": "O=[N+]([O-])C1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nitroethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nitroethanol",
            "MetaCyc: CPD-8149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5NO3",
        "id": "cpd25063",
        "inchikey": "KIPMDPDAFINLIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 91.0,
        "name": "2-nitroethanol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.42;1:4:14.51",
        "pkb": "1:4:-2.95",
        "smiles": "O=[N+]([O-])CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nitro-1-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nitro-1-propanol",
            "MetaCyc: CPD-8150"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO3",
        "id": "cpd25064",
        "inchikey": "PCNWBUOSTLGPMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "2-nitro-1-propanol",
        "notes": [
            "GC"
        ],
        "pka": "1:3:9.68;1:5:14.02",
        "pkb": "1:5:-3.13",
        "smiles": "CC(CO)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-nitro-2-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-nitro-2-butanol",
            "MetaCyc: CPD-8151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO3",
        "id": "cpd25065",
        "inchikey": "OJVOGABFNZDOOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "3-nitro-2-butanol",
        "notes": [
            "GC"
        ],
        "pka": "1:3:9.74;1:6:13.87",
        "pkb": "1:6:-3.20",
        "smiles": "CC(O)C(C)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside)",
            "MetaCyc: CPD-8153"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -302.84,
        "deltagerr": 2.97,
        "formula": "C24H21O11",
        "id": "cpd25066",
        "inchikey": "LIODKELLAQLGKG-KNVXYYRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.0,
        "name": "7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:3.38;1:29:13.21;1:30:14.74;1:31:12.20",
        "pkb": "1:28:-7.18;1:29:-3.65;1:30:-3.68;1:31:-3.95;1:33:-5.11;1:34:-5.68;1:35:-4.27",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1OC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:2-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:2-phosphatidylcholine; 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-palmitoyl-2-linoleoyl-phosphatidylcholine; 16:0-18:2-PC",
            "AraCyc: CPD-8158",
            "ChlamyCyc: CPD-8158",
            "CornCyc: CPD-8158",
            "MetaCyc: CPD-8158",
            "PlantCyc: CPD-8158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -236.57,
        "deltagerr": 3.58,
        "formula": "C42H80NO8P",
        "id": "cpd25067",
        "inchikey": "JLPULHDHAOZNQI-ZTIMHPMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 757.0,
        "name": "1-16:0-2-18:2-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.86",
        "pkb": "1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:3-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:3-phosphatidylcholine; 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-palmitoyl-2-alpha-linolenoyl-phosphatidylcholine; 16:0-18:3-PC; phosphatidylcholine (1-16:0-2-18:3)",
            "AraCyc: CPD-8159",
            "ChlamyCyc: CPD-8159",
            "CornCyc: CPD-8159",
            "MetaCyc: CPD-8159",
            "PlantCyc: CPD-8159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -214.21,
        "deltagerr": 3.62,
        "formula": "C42H78NO8P",
        "id": "cpd25068",
        "inchikey": "JMAYDGBZRHQJAT-QWFQJEORSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 755.0,
        "name": "1-16:0-2-18:3-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.86",
        "pkb": "1:44:-6.74;1:45:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:1-2-16:0-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:1-2-16:0-digalactosyldiacylglycerol; 18:1-16:0-DGDG",
            "AraCyc: CPD-8160",
            "ChlamyCyc: CPD-8160",
            "CornCyc: CPD-8160",
            "MetaCyc: CPD-8160",
            "PlantCyc: CPD-8160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 439.16,
        "deltagerr": 3.16,
        "formula": "C49H90O15",
        "id": "cpd25069",
        "inchikey": "URPVRQMPLAUDPR-KTIOJHCCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "1-18:1-2-16:0-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:2-2-16:0-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:2-2-16:0-digalactosyldiacylglycerol; 18:2-16:0-DGDG",
            "AraCyc: CPD-8161",
            "ChlamyCyc: CPD-8161",
            "CornCyc: CPD-8161",
            "MetaCyc: CPD-8161",
            "PlantCyc: CPD-8161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 438.17,
        "deltagerr": 3.21,
        "formula": "C49H88O15",
        "id": "cpd25070",
        "inchikey": "UZXCPFISFMJPAV-GNSPKCTRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "1-18:2-2-16:0-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:3-2-16:0-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:3-2-16:0-digalactosyldiacylglycerol; 18:3-16:0-DGDG",
            "AraCyc: CPD-8162",
            "ChlamyCyc: CPD-8162",
            "CornCyc: CPD-8162",
            "MetaCyc: CPD-8162",
            "PlantCyc: CPD-8162"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 437.19,
        "deltagerr": 3.28,
        "formula": "C49H86O15",
        "id": "cpd25071",
        "inchikey": "IJEZFJFCQWYKEM-HZDSJJKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "1-18:3-2-16:0-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:2-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:2-digalactosyldiacylglycerol; 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 16:0-18:2-DGDG",
            "AraCyc: CPD-8163",
            "ChlamyCyc: CPD-8163",
            "CornCyc: CPD-8163",
            "MetaCyc: CPD-8163",
            "PlantCyc: CPD-8163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 438.17,
        "deltagerr": 3.21,
        "formula": "C49H88O15",
        "id": "cpd25072",
        "inchikey": "QZXMUPATKGLZAP-GNSPKCTRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "1-16:0-2-18:2-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:3-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:3-digalactosyldiacylglycerol; 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 16:0-18:3-DGDG",
            "AraCyc: CPD-8164",
            "ChlamyCyc: CPD-8164",
            "CornCyc: CPD-8164",
            "MetaCyc: CPD-8164",
            "PlantCyc: CPD-8164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 437.19,
        "deltagerr": 3.28,
        "formula": "C49H86O15",
        "id": "cpd25073",
        "inchikey": "WVWINZZVFAFVMJ-HZDSJJKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "1-16:0-2-18:3-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:2-2-18:2-monogalactosyldiacylglycerol; 18:2-18:2-MGDG",
            "AraCyc: CPD-8165",
            "ChlamyCyc: CPD-8165",
            "CornCyc: CPD-8165",
            "MetaCyc: CPD-8165",
            "PlantCyc: CPD-8165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 542.2,
        "deltagerr": 3.36,
        "formula": "C45H78O10",
        "id": "cpd25074",
        "inchikey": "BROOMPUVDPTGEG-RHNBIRJRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 794.0,
        "name": "1,2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:2-2-18:3-monogalactosyldiacylglycerol; 18:2-18:3-MGDG",
            "AraCyc: CPD-8166",
            "ChlamyCyc: CPD-8166",
            "CornCyc: CPD-8166",
            "MetaCyc: CPD-8166",
            "PlantCyc: CPD-8166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 541.21,
        "deltagerr": 3.46,
        "formula": "C45H76O10",
        "id": "cpd25075",
        "inchikey": "DRLQFBRXASRGDP-BUBQRNSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:3-2-18:2-monogalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:3-2-18:2-monogalactosyldiacylglycerol; 18:3-18:2-MGDG",
            "AraCyc: CPD-8167",
            "ChlamyCyc: CPD-8167",
            "CornCyc: CPD-8167",
            "MetaCyc: CPD-8167",
            "PlantCyc: CPD-8167"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 541.21,
        "deltagerr": 3.46,
        "formula": "C45H76O10",
        "id": "cpd25076",
        "inchikey": "YNSRHGCGBFCDGK-ROUQBACDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.0,
        "name": "1-18:3-2-18:2-monogalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:3-2-18:3-monogalactosyldiacylglycerol; 18:3-18:3-MGDG",
            "AraCyc: CPD-8168",
            "ChlamyCyc: CPD-8168",
            "CornCyc: CPD-8168",
            "MetaCyc: CPD-8168",
            "PlantCyc: CPD-8168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 540.23,
        "deltagerr": 3.59,
        "formula": "C45H74O10",
        "id": "cpd25077",
        "inchikey": "QUZHZFAQJATMCA-QAZQWDDOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 790.0,
        "name": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta5-eicosenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-icos-5-enoyl-CoA; (5Z)-icosenoyl-CoA; delta5-eicosenoyl-CoA; delta5-icosenoyl-CoA",
            "MetaCyc: CPD-8171",
            "PlantCyc: CPD-8171"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -62.37,
        "deltagerr": 2.79,
        "formula": "C41H68N7O17P3S",
        "id": "cpd25078",
        "inchikey": "BSDNSNWHAZZYHM-KMYHARBQSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1059.0,
        "name": "delta5-eicosenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CCCCCCCCCCCCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protochlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: protochlorophyll a",
            "AraCyc: CPD-8177",
            "MetaCyc: CPD-8177",
            "PlantCyc: CPD-8177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H72N4O5",
        "id": "cpd25079",
        "inchikey": "WNFYKCCPDMVWRU-PTNBIZNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 868.0,
        "name": "protochlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:51:17.22;1:58:13.57;1:61:5.84",
        "pkb": "1:56:6.58;1:57:3.90;1:58:-4.81;1:59:2.38;1:60:-6.87;1:61:-6.64;1:62:-7.63",
        "smiles": "C=CC1=C(C)C2=N/C1=C\\C1=N/C(=C\\C3=C(C)C4=C([O-])C(C(=O)OC)/C(=c5/[nH]/c(c(C)c5CCC(=O)OC/C=C(\\C)CCCC(C)CCCC(C)CCCC(C)C)=C\\2)C4=[NH+]3)C(CC)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pheophytin b",
        "abstract_compound": null,
        "aliases": [
            "Name: pheophytin b",
            "AraCyc: CPD-8178",
            "CornCyc: CPD-8178",
            "MetaCyc: CPD-8178",
            "PlantCyc: CPD-8178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H72N4O6",
        "id": "cpd25080",
        "inchikey": "ZQGOYEJYAYJFTL-LCEKIETQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.0,
        "name": "pheophytin b",
        "notes": [
            "GC"
        ],
        "pka": "1:51:11.59;1:56:16.36;1:59:16.99",
        "pkb": "1:57:3.85;1:58:4.65;1:60:-8.32;1:61:-6.84;1:63:-7.45",
        "smiles": "C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA with lesion",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA with lesion",
            "BrachyCyc: CPD-8180",
            "EcoCyc: CPD-8180",
            "MetaCyc: CPD-8180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA with lesion",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA with lesion resolved through Rec-mediated pathway",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA with lesion resolved through Rec-mediated pathway",
            "EcoCyc: CPD-8181",
            "MetaCyc: CPD-8181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25082",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA with lesion resolved through Rec-mediated pathway",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-glucosylpoly (ribotol phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucosylpoly (ribotol phosphate)",
            "MetaCyc: CPD-8187"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H41O29P3R",
        "id": "cpd25083",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-D-glucosylpoly (ribotol phosphate)",
        "notes": [
            "GC"
        ],
        "pka": "1:32:13.62;1:33:13.07;1:34:12.37;1:35:11.11;1:36:11.66;1:39:2.78;1:41:1.85;1:43:1.28",
        "pkb": "1:32:-3.96;1:33:-3.96;1:34:-3.95;1:35:-4.44;1:36:-4.44",
        "smiles": "*OP(=O)([O-])OCC(O)C(O)C(O)C(O)OP(=O)([O-])OCC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)C(O)OP(=O)([O-])OCC(O)C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8190",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8190",
            "MetaCyc: CPD-8190"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23O8PR3",
        "id": "cpd25084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8190",
        "notes": [
            "GC"
        ],
        "pka": "1:20:2.72",
        "pkb": "1:16:-5.25;1:17:-7.06",
        "smiles": "*OP(=O)([O-])OC[C@@H](COC(*)=O)OC(=O)CCCCCCCCC(*)=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bis-D-fructos 2',1:2,1'-dianhydride",
        "abstract_compound": null,
        "aliases": [
            "Name: bis-D-fructos 2',1:2,1'-dianhydride",
            "MetaCyc: CPD-8197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -364.54,
        "deltagerr": 7.23,
        "formula": "C12H20O10",
        "id": "cpd25085",
        "inchikey": "DKOQIDXJOZQKIG-TWOHWVPZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "bis-D-fructos 2',1:2,1'-dianhydride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.54;1:14:15.06;1:15:13.50;1:16:14.01;1:17:11.81;1:18:12.39",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.69;1:16:-3.69;1:17:-4.04;1:18:-4.04;1:19:-4.10;1:20:-4.78",
        "smiles": "OC[C@H]1O[C@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a mismatched DNA base pair",
        "abstract_compound": null,
        "aliases": [
            "Name: a mismatched DNA base pair",
            "AraCyc: CPD-8199",
            "CornCyc: CPD-8199",
            "EcoCyc: CPD-8199",
            "MetaCyc: CPD-8199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25086",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a mismatched DNA base pair",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroconiferyl alcohol glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroconiferyl alcohol glucoside; dihydroconiferyl alcohol-4-O-beta-D-glucopyranoside",
            "AraCyc: CPD-82",
            "BrachyCyc: CPD-82",
            "MaizeCyc: CPD-82",
            "MetaCyc: CPD-82",
            "PlantCyc: CPD-82"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.06,
        "deltagerr": 1.79,
        "formula": "C16H24O8",
        "id": "cpd25087",
        "inchikey": "QFYFLJZBZITPGX-IBEHDNSVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "dihydroconiferyl alcohol glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.01;1:18:14.99;1:19:13.20;1:20:14.40;1:21:12.20",
        "pkb": "1:17:-2.38;1:18:-2.98;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-4.89;1:23:-5.63;1:24:-4.21",
        "smiles": "COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a properly matched DNA base pair",
        "abstract_compound": null,
        "aliases": [
            "Name: a properly matched DNA base pair",
            "AraCyc: CPD-8200",
            "CornCyc: CPD-8200",
            "EcoCyc: CPD-8200",
            "MetaCyc: CPD-8200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a properly matched DNA base pair",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8202",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8202",
            "AraCyc: CPD-8202",
            "CornCyc: CPD-8202",
            "MetaCyc: CPD-8202"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24NO11R2",
        "id": "cpd25089",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8202",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.06;1:18:13.18;1:19:13.87;1:20:14.50;1:21:11.94;1:22:12.49",
        "pkb": "1:15:6.91;1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.68;1:21:-3.95;1:22:-3.95;1:23:-6.28",
        "smiles": "*[NH2+][C@@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18:2delta9cis,12trans",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12E)-octadeca-9,12-dienoate; (9Z,12E)-octadecadienoate; 18:2delta9cis,12trans; trans-delta12 linoleate; trans-delta12 linoleic acid",
            "MetaCyc: CPD-8203",
            "PlantCyc: CPD-8203"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 280.49,
        "deltagerr": 1.45,
        "formula": "C18H31O2",
        "id": "cpd25090",
        "inchikey": "OYHQOLUKZRVURQ-KQHSAVHASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "18:2delta9cis,12trans",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.99",
        "pkb": "",
        "smiles": "CCCCC/C=C/C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hydroxy-18:2delta10trans,12trans",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12E)-9-hydroxyoctadeca-10,12-dienoate; 9-hydroxy-18:2delta10trans,12trans; dimorphecolate; dimorphecolic acid",
            "MetaCyc: CPD-8204",
            "PlantCyc: CPD-8204"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.97,
        "deltagerr": 1.45,
        "formula": "C18H31O3",
        "id": "cpd25091",
        "inchikey": "NPDSHTNEKLQQIJ-SIGMCMEVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.0,
        "name": "9-hydroxy-18:2delta10trans,12trans",
        "notes": [
            "GC"
        ],
        "pka": "1:19:17.80;1:21:4.68",
        "pkb": "1:19:-1.58",
        "smiles": "CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PDTC",
        "abstract_compound": null,
        "aliases": [
            "Name: PDTC; pyridine-2,6-bis(thiocarboxylate); pyridine-2,6-bis(thiocarboxylic acid); pyrimidine-2,6-bis(thiocarboxylate); pyrimidine-2,6-bis(thiocarboxylic acid)",
            "MetaCyc: CPD-8207"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.23,
        "deltagerr": 5.96,
        "formula": "C7H4NO2S2",
        "id": "cpd25092",
        "inchikey": "SSRIAMRLMUFTNV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "PDTC",
        "notes": [
            "GC"
        ],
        "pka": "1:11:-5.48;1:12:-4.68",
        "pkb": "1:8:6.56",
        "smiles": "O=C([S-])c1cccc(C(=O)[S-])[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cu:PDTC",
        "abstract_compound": null,
        "aliases": [
            "Name: Cu:PDTC; Cu:pyrimidine-2,6-bis(thiocarboxylate)",
            "MetaCyc: CPD-8208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4ClCuNO2S2",
        "id": "cpd25093",
        "inchikey": "GVBGAPCNCCWYCF-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "Cu:PDTC",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.46",
        "pkb": "1:8:-3.15;1:9:-7.04;1:10:-3.36",
        "smiles": "O=C1S[Cu]2(Cl)SC(=O)C3C=CC=C1N32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cu:pyrimidine-2,6-bis(thiocarboxylate) radical",
        "abstract_compound": null,
        "aliases": [
            "Name: Cu:pyrimidine-2,6-bis(thiocarboxylate) radical",
            "MetaCyc: CPD-8209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4Cl2CuNO2S2",
        "id": "cpd25094",
        "inchikey": "SDHVWTASABIBBJ-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "Cu:pyrimidine-2,6-bis(thiocarboxylate) radical",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.44",
        "pkb": "1:8:-2.82;1:9:-9.34;1:10:-4.45",
        "smiles": "O=C1S[Cu](Cl)(Cl)N2C1=CC=CC2C(=O)[S]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trichloromethylthioester of Cu:pyrimidine-2,6-bis(thiocarboxylate)",
        "abstract_compound": null,
        "aliases": [
            "Name: trichloromethylthioester of Cu:pyrimidine-2,6-bis(thiocarboxylate)",
            "MetaCyc: CPD-8210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H4Cl5CuNO2S2",
        "id": "cpd25095",
        "inchikey": "RQSAQFSMASRCOP-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "trichloromethylthioester of Cu:pyrimidine-2,6-bis(thiocarboxylate)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-2.97;1:13:-4.83;1:14:-6.55",
        "smiles": "O=C1S[Cu](Cl)(Cl)N2C1=CC=CC2C(=O)SC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trichloromethanethiol",
        "abstract_compound": null,
        "aliases": [
            "Name: trichloromethanethiol; trichloromethyl mercaptan",
            "MetaCyc: CPD-8211"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.84,
        "deltagerr": 1.04,
        "formula": "CHCl3S",
        "id": "cpd25096",
        "inchikey": "ILSVYQNRDXIWLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "trichloromethanethiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:7.51",
        "pkb": "",
        "smiles": "SC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cu:pyrimidine-2-thiocarboxylate, 6-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cu:pyrimidine-2-thiocarboxylate, 6-carboxylate",
            "MetaCyc: CPD-8212"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4ClCuNO3S",
        "id": "cpd25097",
        "inchikey": "KKUMHWIODKCDNS-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "Cu:pyrimidine-2-thiocarboxylate, 6-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.01",
        "pkb": "1:8:-0.87;1:9:-7.64;1:11:-5.94",
        "smiles": "O=C1S[Cu]2(Cl)OC(=O)C3C=CC=C1N32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carbon chlorosulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: carbon chlorosulfide; carbonothioic dichloride; dichlorothiocarbonyl; thiocarbonyl chloride; thiofosgen; thiophosgene",
            "MetaCyc: CPD-8213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CCl2S",
        "id": "cpd25098",
        "inchikey": "ZWZVWGITAAIFPS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "carbon chlorosulfide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "S=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trichloromethyl radical",
        "abstract_compound": null,
        "aliases": [
            "Name: trichloromethyl radical",
            "DF_Athaliana: CPD-8214",
            "MetaCyc: CPD-8214",
            "PlantCyc: CPD-8214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CCl3",
        "id": "cpd25099",
        "inchikey": "ZBZJXHCVGLJWFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "trichloromethyl radical",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[C](Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dichlorodifluoromethane",
        "abstract_compound": null,
        "aliases": [
            "Name: dichlorodifluoromethane; difluorodichloromethane; electro-cf 12; eskimon 12; freon 12; frigen 12; genetron 12",
            "MetaCyc: CPD-8223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CCl2F2",
        "id": "cpd25100",
        "inchikey": "PXBRQCKWGAHEHS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "dichlorodifluoromethane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FC(F)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "algofrene type 1",
        "abstract_compound": null,
        "aliases": [
            "Name: algofrene type 1; arcton 9; electro-cf 11; eskimon 11; fluorotrichloromethane; freon 11",
            "MetaCyc: CPD-8224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CCl3F",
        "id": "cpd25101",
        "inchikey": "CYRMSUTZVYGINF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "algofrene type 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FC(Cl)(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dichlorocarbene",
        "abstract_compound": null,
        "aliases": [
            "Name: dichlorocarbene",
            "DF_Athaliana: CPD-8225",
            "MetaCyc: CPD-8225",
            "PlantCyc: CPD-8225",
            "TS_Athaliana: met668_m; met668_r; met668_x"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CCl2",
        "id": "cpd25102",
        "inchikey": "PFBUKDPBVNJDEW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.0,
        "name": "dichlorocarbene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[C]Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ebelactone B",
        "abstract_compound": null,
        "aliases": [
            "Name: ebelactone B",
            "MetaCyc: CPD-8226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 264.84,
        "deltagerr": 1.94,
        "formula": "C21H36O4",
        "id": "cpd25103",
        "inchikey": "UNBMQQNYLCPCHS-VYNDPHDASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "ebelactone B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.26;1:22:14.53",
        "pkb": "1:22:-3.00;1:23:-7.72;1:24:-6.99",
        "smiles": "CC[C@@H]1C(=O)O[C@H]1[C@@H](C)C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@H](C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "calendate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10E,12Z)-octadeca-8,10,12-trienoate; calendate; calendic acid",
            "MetaCyc: CPD-8228",
            "PlantCyc: CPD-8228"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.51,
        "deltagerr": 1.54,
        "formula": "C18H29O2",
        "id": "cpd25104",
        "inchikey": "DQGMPXYVZZCNDQ-KBPWROHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "calendate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.96",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C=C\\C=C\\CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-thujopsene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Thujopsene; (+)-thujopsene",
            "AraCyc: CPD-8236",
            "KEGG: C20724",
            "MaizeCyc: CPD-8236",
            "MetaCyc: CPD-8236",
            "RiceCyc: CPD-8236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25105",
        "inchikey": "WXQGPFZDVCRBME-BPLDGKMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-thujopsene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@]2(C)CCCC(C)(C)[C@]23C[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isobazzanene",
        "abstract_compound": null,
        "aliases": [
            "Name: isobazzanene",
            "AraCyc: CPD-8237",
            "MaizeCyc: CPD-8237",
            "MetaCyc: CPD-8237",
            "RiceCyc: CPD-8237",
            "SorghumCyc: CPD-8237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 265.97,
        "deltagerr": 3.14,
        "formula": "C15H24",
        "id": "cpd25106",
        "inchikey": "WUOZOSFJWTXTKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "isobazzanene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC(C)(C2=CCCC2(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-barbatene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-barbatene",
            "AraCyc: CPD-8238",
            "MaizeCyc: CPD-8238",
            "MetaCyc: CPD-8238",
            "RiceCyc: CPD-8238",
            "SorghumCyc: CPD-8238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25107",
        "inchikey": "RTONMYLSQISFQA-APIJFGDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-beta-barbatene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@]2(C)C[C@H]1[C@]1(C)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-acoradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-acoradiene",
            "AraCyc: CPD-8240",
            "MaizeCyc: CPD-8240",
            "MetaCyc: CPD-8240",
            "RiceCyc: CPD-8240",
            "SorghumCyc: CPD-8240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 3.5,
        "formula": "C15H24",
        "id": "cpd25108",
        "inchikey": "DVBSKQAFCDJNSL-WLYUNCDWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-acoradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)C1CC[C@@H](C)C12CC=C(C)CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-cuparene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-cuparene",
            "AraCyc: CPD-8244",
            "MetaCyc: CPD-8244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 259.7,
        "deltagerr": 2.19,
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        "pkb": "",
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        "aliases": [
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        "abbreviation": "O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol",
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        "name": "O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol",
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        "abbreviation": "O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol",
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        "aliases": [
            "Name: O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol; fagopyritol A1",
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        "linked_compound": null,
        "mass": 342.0,
        "name": "O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol",
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        "source": "Primary Database"
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    {
        "abbreviation": "O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol",
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        "aliases": [
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        "source": "Primary Database"
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    {
        "abbreviation": "1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol); 1,2-dipalmitoyl-phosphatidylglycerol; 16:0-16:0-PG; phosphatidylglycerol (dihexadecanoyl, n-C16:0); phosphatidylglycerol-32:0",
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            "MetaCyc: CPD-8260"
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        "charge": -1,
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        "mass": 722.0,
        "name": "1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
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        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
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        "abbreviation": "1-16:0-2-trans-16:1-phosphatidylglycerol",
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        "aliases": [
            "Name: 1-16:0-2-trans-16:1-phosphatidylglycerol; 1-hexadecanoyl-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 16:0-t16:1-PG",
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        "charge": -1,
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        "mass": 720.0,
        "name": "1-16:0-2-trans-16:1-phosphatidylglycerol",
        "notes": [
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        "smiles": "CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)CO",
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        "abbreviation": "1-18:0-2-16:0-phosphatidylglycerol",
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        "aliases": [
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        "linked_compound": null,
        "mass": 750.0,
        "name": "1-18:0-2-16:0-phosphatidylglycerol",
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        "abbreviation": "1-18:0-2-trans-16:1-phosphatidylglycerol",
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        "source": "Primary Database"
    },
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        "abbreviation": "1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphate",
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        "aliases": [
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        "name": "1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphate",
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        "source": "Primary Database"
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        "abbreviation": "1-16:0-2-18:2-phosphatidate",
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        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:2-phosphatidate; 1-18:0-2-18:2-phosphatidic acid; 1-octadecanoyl-2-(9Z, 12Z-octadecadienoyl)-sn-glycero 3-phosphate; 1-octadecanoyl-2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate; 18:0-18:2-PA",
            "MetaCyc: CPD-8267"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 396.24,
        "deltagerr": 3.13,
        "formula": "C39H71O8P",
        "id": "cpd25124",
        "inchikey": "QYYWMYCDFOLKKH-DAKWMOBOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 700.0,
        "name": "1-18:0-2-18:2-phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphate; 1-18:1-2-18:1-phosphatidate; 1-18:1-2-18:1-phosphatidic acid; 18:1-18:1-PA; dioleoyl phosphatidate",
            "AraCyc: CPD-8268",
            "MetaCyc: CPD-8268"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 396.24,
        "deltagerr": 3.13,
        "formula": "C39H71O8P",
        "id": "cpd25125",
        "inchikey": "MHUWZNTUIIFHAS-DSSVUWSHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 700.0,
        "name": "1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:3-phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:3-phosphatidate; 1-18:0-2-18:3-phosphatidic acid; 1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate; 18:0-18:3-PA",
            "MetaCyc: CPD-8269"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -284.66,
        "deltagerr": 2.99,
        "formula": "C39H69O8P",
        "id": "cpd25126",
        "inchikey": "WLAJOQDBQVGQMM-JTIFTRAISA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 698.0,
        "name": "1-18:0-2-18:3-phosphatidate",
        "notes": [
            "GC"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate; 1-18:1-2-18:2-phosphatidate; 1-18:1-2-18:2-phosphatidic acid; 18:1-18:2-PA",
            "MetaCyc: CPD-8270"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 395.25,
        "deltagerr": 3.17,
        "formula": "C39H69O8P",
        "id": "cpd25127",
        "inchikey": "MVSJLGUSXDKOAR-PKJIHPHSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 698.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate; 1-18:2-2-18:2-phosphatidate; 1-18:2-2-18:2-phosphatidic acid; 18:2-18:2-PA",
            "MetaCyc: CPD-8271"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 394.27,
        "deltagerr": 3.24,
        "formula": "C39H67O8P",
        "id": "cpd25128",
        "inchikey": "OBXRDFNCKFWKNY-UCEXZFFASA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.0,
        "name": "1,2-(9Z, 12Z-octadecadienoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate; 1-18:1-2-18:3-phosphatidate; 1-18:1-2-18:3-phosphatidic acid; 18:1-18:3-PA",
            "MetaCyc: CPD-8272"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -262.3,
        "deltagerr": 3.13,
        "formula": "C39H67O8P",
        "id": "cpd25129",
        "inchikey": "ISQZDMYWHAMARJ-GXCBCVOFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate; 1-18:2-2-18:3-phosphatidate; 1-18:2-2-18:3-phosphatidic acid; 18:2-18:3-PA",
            "MetaCyc: CPD-8273"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -239.94,
        "deltagerr": 3.33,
        "formula": "C39H65O8P",
        "id": "cpd25130",
        "inchikey": "AQTVREATJUABJU-IOXPMDAXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 694.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z, 12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z, 12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate; 1-18:3-2-18:3-phosphatidate; 1-18:3-2-18:3-phosphatidic acid; 18:3-18:3-PA",
            "MetaCyc: CPD-8274"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 392.29,
        "deltagerr": 3.46,
        "formula": "C39H63O8P",
        "id": "cpd25131",
        "inchikey": "SCTIGCPAHAZQNF-DHPXGRBXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.0,
        "name": "1,2-(9Z, 12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-16:1-2-18:3-phosphatidylcholine; 16:1-18:3-PC; phosphatidylcholine (1-16:1-2-18:3)",
            "MetaCyc: CPD-8277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -191.85,
        "deltagerr": 3.73,
        "formula": "C42H76NO8P",
        "id": "cpd25132",
        "inchikey": "MMUCLZZSNHBNFL-KBTBXKTRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 753.0,
        "name": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.86",
        "pkb": "1:44:-6.74;1:45:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:1-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:1-phosphatidylcholine; 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; 18:0-18:1-PC; phosphatidylcholine (1-18:0-2-18:1)",
            "MetaCyc: CPD-8278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -255.69,
        "deltagerr": 3.75,
        "formula": "C44H86NO8P",
        "id": "cpd25133",
        "inchikey": "ATHVAWFAEPLPPQ-VRDBWYNSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.0,
        "name": "1-18:0-2-18:1-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:2-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:2-phosphatidylcholine; 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 18:0-18:2-PC; phosphatidylcholine (1-18:0-2-18:2)",
            "MetaCyc: CPD-8279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.33,
        "deltagerr": 3.71,
        "formula": "C44H84NO8P",
        "id": "cpd25134",
        "inchikey": "FORFDCPQKJHEBF-VPUSDGANSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "1-18:0-2-18:2-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:3-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:3-phosphatidylcholine; 1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 18:0-18:3-PC; phosphatidylcholine (1-18:0-2-18:3)",
            "MetaCyc: CPD-8281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -210.97,
        "deltagerr": 3.74,
        "formula": "C44H82NO8P",
        "id": "cpd25135",
        "inchikey": "WZCLAXMADUBPSG-RIXBAXMTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.0,
        "name": "1-18:0-2-18:3-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.86",
        "pkb": "1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:2-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:2-phosphatidylethanolamine; 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 16:0-18:2-PE; phosphatidylethanolamine (1-16:0-2-18:2)",
            "MetaCyc: CPD-8284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -293.27,
        "deltagerr": 2.98,
        "formula": "C39H74NO8P",
        "id": "cpd25136",
        "inchikey": "HBZNVZIRJWODIB-NHCUFCNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 715.0,
        "name": "1-16:0-2-18:2-phosphatidylethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:44:1.87",
        "pkb": "1:40:10.00;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:3-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:3-phosphatidylethanolamine; 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 16:0-18:3-PE; phosphatidylethanolamine (1-16:0-2-18:3)",
            "MetaCyc: CPD-8286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -270.91,
        "deltagerr": 3.03,
        "formula": "C39H72NO8P",
        "id": "cpd25137",
        "inchikey": "QONZHKTZKTUIMU-WSQRTPJYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 713.0,
        "name": "1-16:0-2-18:3-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:44:1.87",
        "pkb": "1:40:10.00;1:41:-6.74;1:42:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-16:1-2-18:2-phosphatidylethanolamine; 16:1-18:2-PE; phosphatidylethanolamine (1-16:1-2-18:2)",
            "MetaCyc: CPD-8287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -270.91,
        "deltagerr": 3.03,
        "formula": "C39H72NO8P",
        "id": "cpd25138",
        "inchikey": "SSRRIJSEUKHYFB-DFCPKGTFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 713.0,
        "name": "1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:44:1.87",
        "pkb": "1:40:10.00;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-16:1-2-18:3-phosphatidylethanolamine; 16:1-18:3-PE; phosphatidylethanolamine (1-16:1-2-18:3)",
            "MetaCyc: CPD-8288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -248.55,
        "deltagerr": 3.16,
        "formula": "C39H70NO8P",
        "id": "cpd25139",
        "inchikey": "BMBUWKNHXZNMFT-BVEGXQDJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 711.0,
        "name": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:44:1.87",
        "pkb": "1:40:10.00;1:41:-6.74;1:42:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:1-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:1-phosphatidylethanolamine; 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; 18:0-18:1-PE; phosphatidylethanolamine (1-18:0-2-18:1)",
            "MetaCyc: CPD-8289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -312.39,
        "deltagerr": 3.19,
        "formula": "C41H80NO8P",
        "id": "cpd25140",
        "inchikey": "JQKOHRZNEOQNJE-DJEJVYNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 745.0,
        "name": "1-18:0-2-18:1-phosphatidylethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:2-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:2-phosphatidylethanolamine; 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 18:0-18:2-PE; phosphatidylethanolamine (1-18:0-2-18:2)",
            "MetaCyc: CPD-8290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -290.03,
        "deltagerr": 3.14,
        "formula": "C41H78NO8P",
        "id": "cpd25141",
        "inchikey": "YDTWOEYVDRKKCR-KNERPIHHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.0,
        "name": "1-18:0-2-18:2-phosphatidylethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; 1-18:1-2-18:1-phosphatidylethanolamine; 18:1-18:1-PE; phosphatidylethanolamine (1-18:1-2-18:1)",
            "MetaCyc: CPD-8291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -290.03,
        "deltagerr": 3.14,
        "formula": "C41H78NO8P",
        "id": "cpd25142",
        "inchikey": "MWRBNPKJOOWZPW-NYVOMTAGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 757.0,
        "name": "1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:3-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:3-phosphatidylethanolamine; 1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 18:0-18:3-PE; phosphatidylethanolamine (1-18:0-2-18:3)",
            "MetaCyc: CPD-8292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -267.67,
        "deltagerr": 3.17,
        "formula": "C41H76NO8P",
        "id": "cpd25143",
        "inchikey": "DCPDPBCUPLKQNQ-HPSODUDCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "1-18:0-2-18:3-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-18:1-2-18:2-phosphatidylethanolamine; 18:1-18:2-PE; phosphatidylethanolamine (1-18:1-2-18:2)",
            "MetaCyc: CPD-8293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -267.67,
        "deltagerr": 3.17,
        "formula": "C41H76NO8P",
        "id": "cpd25144",
        "inchikey": "GKAFCSRKMWFPSJ-RJXNKANHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-18:2-2-18:2-phosphatidylethanolamine; 18:2-18:2-PE; phosphatidylethanolamine (1-18:2-2-18:2)",
            "MetaCyc: CPD-8294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -245.31,
        "deltagerr": 3.29,
        "formula": "C41H74NO8P",
        "id": "cpd25145",
        "inchikey": "SSCDRSKJTAQNNB-DWEQTYCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 753.0,
        "name": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-18:1-2-18:3-phosphatidylethanolamine; 18:1-18:3-PE; phosphatidylethanolamine (1-18:1-2-18:3)",
            "MetaCyc: CPD-8295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -245.31,
        "deltagerr": 3.29,
        "formula": "C41H74NO8P",
        "id": "cpd25146",
        "inchikey": "PCBVVHMKRNVSDR-YJNXUYHJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 739.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-18:2-2-18:3-phosphatidylethanolamine; 18:2-18:3-PE; phosphatidylethanolamine (1-18:2-2-18:3)",
            "MetaCyc: CPD-8296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -222.95,
        "deltagerr": 3.48,
        "formula": "C41H72NO8P",
        "id": "cpd25147",
        "inchikey": "ZOXULAUECYWFFP-PDLBZXEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 751.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-18:3-2-18:3-phosphatidylethanolamine; 18:3-18:3-PE; phosphatidylethanolamine (1-18:3-2-18:3)",
            "MetaCyc: CPD-8297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -200.59,
        "deltagerr": 3.73,
        "formula": "C41H70NO8P",
        "id": "cpd25148",
        "inchikey": "WIHSZOXPODIZSW-KJIWEYRQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 735.0,
        "name": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:1-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:1-digalactosyldiacylglycerol; 1-hexadecanoyl-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 16:0-18:1-DGDG",
            "MetaCyc: CPD-8298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 439.16,
        "deltagerr": 3.16,
        "formula": "C49H90O15",
        "id": "cpd25149",
        "inchikey": "JRCZTCGPEBCBPF-ZCXUNETKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.0,
        "name": "1-16:0-2-18:1-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-16:1-2-18:1-digalactosyldiacylglycerol; 16:1-18:1-DGDG",
            "MetaCyc: CPD-8299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 438.17,
        "deltagerr": 3.21,
        "formula": "C49H88O15",
        "id": "cpd25150",
        "inchikey": "ZHZAYRYUMSHSEL-IUTMSOFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.0,
        "name": "1-(7Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\\CCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(7Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(7Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-16:1-2-18:2-digalactosyldiacylglycerol; 16:1-18:2-DGDG",
            "MetaCyc: CPD-8300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 437.19,
        "deltagerr": 3.28,
        "formula": "C49H86O15",
        "id": "cpd25151",
        "inchikey": "BEGKOIPFNJHKGJ-VCIGDHOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "1-(7Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\\CCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:3-2-16:1-digalactosyldiacylglycerol; 18:3-16:1-DGDG",
            "MetaCyc: CPD-8301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 436.2,
        "deltagerr": 3.38,
        "formula": "C49H84O15",
        "id": "cpd25152",
        "inchikey": "BYUNSMLIYJGGEO-XQCFCDRBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:2-2-16:2-digalactosyldiacylglycerol; 18:2-16:2-DGDG",
            "MetaCyc: CPD-8302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 436.2,
        "deltagerr": 3.38,
        "formula": "C49H84O15",
        "id": "cpd25153",
        "inchikey": "MIALTXUVFRNKOW-DVMOTSDHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 912.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:3-2-16:2-digalactosyldiacylglycerol; 18:3-16:2-DGDG",
            "MetaCyc: CPD-8303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 435.21,
        "deltagerr": 3.51,
        "formula": "C49H82O15",
        "id": "cpd25154",
        "inchikey": "HUTSFQHXQFCWRD-PTXCXGNASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:2-2-16:3-digalactosyldiacylglycerol; 18:2-16:3-DGDG",
            "MetaCyc: CPD-8304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 435.21,
        "deltagerr": 3.51,
        "formula": "C49H82O15",
        "id": "cpd25155",
        "inchikey": "KLNMHBHNJKAFAF-BAYANWAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 910.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:3-2-16:3-digalactosyldiacylglycerol; 18:3-16:3-DGDG",
            "MetaCyc: CPD-8305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 434.22,
        "deltagerr": 3.66,
        "formula": "C49H80O15",
        "id": "cpd25156",
        "inchikey": "ZUYBPGVWQFOYNA-BUEKYXDKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:15.21;1:53:13.47;1:54:12.98;1:55:14.28;1:56:14.73;1:57:12.43;1:58:11.91",
        "pkb": "1:50:-2.98;1:53:-3.65;1:54:-3.65;1:55:-3.68;1:56:-3.68;1:57:-3.95;1:58:-3.95;1:61:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:1-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:1-digalactosyldiacylglycerol; 1-octadecanoyl-2-(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 18:0-18:1-DGDG",
            "MetaCyc: CPD-8306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 481.48,
        "deltagerr": 3.32,
        "formula": "C51H94O15",
        "id": "cpd25157",
        "inchikey": "SQEBBPFERCUKFC-ZZEZOPTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.0,
        "name": "1-18:0-2-18:1-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
        "pkb": "1:52:-2.98;1:55:-3.65;1:56:-3.65;1:57:-3.68;1:58:-3.68;1:59:-3.95;1:60:-3.95;1:63:-4.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:2-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:2-digalactosyldiacylglycerol; 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 18:0-18:2-DGDG",
            "MetaCyc: CPD-8307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 480.49,
        "deltagerr": 3.37,
        "formula": "C51H92O15",
        "id": "cpd25158",
        "inchikey": "LPBAMPCYPXNOQL-MLWYYCKJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 944.0,
        "name": "1-18:0-2-18:2-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
        "pkb": "1:52:-2.98;1:55:-3.65;1:56:-3.65;1:57:-3.68;1:58:-3.68;1:59:-3.95;1:60:-3.95;1:63:-4.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:1-2-18:1-digalactosyldiacylglycerol; 18:1-18:1-DGDG",
            "MetaCyc: CPD-8308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 480.49,
        "deltagerr": 3.37,
        "formula": "C51H92O15",
        "id": "cpd25159",
        "inchikey": "DDDKCJOQVXKASV-CLFAGFIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 944.0,
        "name": "1,2(9Z-octadecenoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
        "pkb": "1:52:-2.98;1:55:-3.65;1:56:-3.65;1:57:-3.68;1:58:-3.68;1:59:-3.95;1:60:-3.95;1:63:-4.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:3-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:3-digalactosyldiacylglycerol; 1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 18:0-18:3-DGDG",
            "MetaCyc: CPD-8309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 479.5,
        "deltagerr": 3.44,
        "formula": "C51H90O15",
        "id": "cpd25160",
        "inchikey": "PPVUDDOGWKXFPF-HLMRNWPHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 942.0,
        "name": "1-18:0-2-18:3-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
        "pkb": "1:52:-2.98;1:55:-3.65;1:56:-3.65;1:57:-3.68;1:58:-3.68;1:59:-3.95;1:60:-3.95;1:63:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:1-2-18:2-digalactosyldiacylglycerol; 18:1-18:2-DGDG",
            "MetaCyc: CPD-8310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 479.5,
        "deltagerr": 3.44,
        "formula": "C51H90O15",
        "id": "cpd25161",
        "inchikey": "KCWRXTZCUNBOLH-RQOIEFAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 942.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
        "pkb": "1:52:-2.98;1:55:-3.65;1:56:-3.65;1:57:-3.68;1:58:-3.68;1:59:-3.95;1:60:-3.95;1:63:-4.35",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-18:1-2-18:3-digalactosyldiacylglycerol; 18:1-18:3-DGDG",
            "MetaCyc: CPD-8311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 478.51,
        "deltagerr": 3.53,
        "formula": "C51H88O15",
        "id": "cpd25162",
        "inchikey": "OTTULVKDNCZNKY-XEKZTXPJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 940.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:52:15.21;1:55:13.47;1:56:12.98;1:57:14.28;1:58:14.73;1:59:12.43;1:60:11.91",
        "pkb": "1:52:-2.98;1:55:-3.65;1:56:-3.65;1:57:-3.68;1:58:-3.68;1:59:-3.95;1:60:-3.95;1:63:-4.35",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-16:1-monogalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-16:1-monogalactosyldiacylglycerol; 1-octadecanoyl-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol; 18:0-16:1-MGDG",
            "MetaCyc: CPD-8312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -278.6,
        "deltagerr": 3.29,
        "formula": "C43H80O10",
        "id": "cpd25163",
        "inchikey": "HGXOEZRIOVHLNF-CINMOFIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.0,
        "name": "1-18:0-2-16:1-monogalactosyldiacylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-16:3-monogalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-16:3-monogalactosyldiacylglycerol; 1-octadecanoyl-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 18:0-16:3-MGDG",
            "MetaCyc: CPD-8313"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 500.87,
        "deltagerr": 3.11,
        "formula": "C43H76O10",
        "id": "cpd25164",
        "inchikey": "OAYQCCFWZIIWFU-QQQLBLNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 752.0,
        "name": "1-18:0-2-16:3-monogalactosyldiacylglycerol",
        "notes": [
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        "pka": "1:44:15.03;1:47:13.20;1:48:14.42;1:49:12.21",
        "pkb": "1:44:-2.98;1:45:-6.75;1:46:-7.36;1:47:-3.65;1:48:-3.68;1:49:-3.95;1:51:-4.07;1:53:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:1-monogalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:1-monogalactosyldiacylglycerol; 1-octadecanoyl-2-(9Z-octadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol; 18:0-18:1-MGDG",
            "MetaCyc: CPD-8314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 545.17,
        "deltagerr": 3.19,
        "formula": "C45H84O10",
        "id": "cpd25165",
        "inchikey": "STIYDDOYHOERHV-ZZEZOPTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.0,
        "name": "1-18:0-2-18:1-monogalactosyldiacylglycerol",
        "notes": [
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            "EQ",
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        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:2-monogalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:2-monogalactosyldiacylglycerol; 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 18:0-18:2-MGDG",
            "MetaCyc: CPD-8315"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 544.18,
        "deltagerr": 3.22,
        "formula": "C45H82O10",
        "id": "cpd25166",
        "inchikey": "UINNZTXASUBFNN-MLWYYCKJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 782.0,
        "name": "1-18:0-2-18:2-monogalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z-octadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z-octadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:1-2-18:1-monogalactosyldiacylglycerol; 18:1-18:1-MGDG",
            "MetaCyc: CPD-8316"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 544.18,
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        "formula": "C45H82O10",
        "id": "cpd25167",
        "inchikey": "FYKCSQSTKDUTFT-CLFAGFIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 782.0,
        "name": "1,2-(9Z-octadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:1-2-18:2-monogalactosyldiacylglycerol; 18:1-18:2-MGDG",
            "MetaCyc: CPD-8317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 543.19,
        "deltagerr": 3.27,
        "formula": "C45H80O10",
        "id": "cpd25168",
        "inchikey": "WJVJJQWZSIYMIV-RQOIEFAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 780.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:3-monogalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:3-monogalactosyldiacylglycerol; 1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 18:0-18:3-MGDG",
            "MetaCyc: CPD-8318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 543.19,
        "deltagerr": 3.27,
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        "inchikey": "UHPLILYACSUFNX-HLMRNWPHSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 780.0,
        "name": "1-18:0-2-18:3-monogalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-18:1-2-18:3-monogalactosyldiacylglycerol; 18:1-18:3-MGDG",
            "MetaCyc: CPD-8319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 542.2,
        "deltagerr": 3.36,
        "formula": "C45H78O10",
        "id": "cpd25170",
        "inchikey": "PFWZPGMLARSXSL-HJXQFYLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 778.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:46:15.03;1:49:13.20;1:50:14.42;1:51:12.21",
        "pkb": "1:46:-2.98;1:47:-6.75;1:48:-7.36;1:49:-3.65;1:50:-3.68;1:51:-3.95;1:53:-4.07;1:55:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:2-phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:2-phosphatidylinositol; 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 16:0-18:2-PI",
            "MetaCyc: CPD-8321"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -468.72,
        "deltagerr": 3.17,
        "formula": "C43H78O13P",
        "id": "cpd25171",
        "inchikey": "BSNJSZUDOMPYIR-CUKLWHKZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "1-16:0-2-18:2-phosphatidylinositol",
        "notes": [
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        "pka": "1:46:15.37;1:47:14.56;1:48:12.36;1:49:13.00;1:50:13.72;1:52:1.83",
        "pkb": "1:44:-6.74;1:45:-7.35;1:46:-3.65;1:47:-3.65;1:48:-3.65;1:49:-3.67;1:50:-3.67",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:3-phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:3-phosphatidylinositol; 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 16:0-18:3-PI",
            "MetaCyc: CPD-8322"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -446.36,
        "deltagerr": 3.22,
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        "inchikey": "UHAJRYVOXHROHT-ZGIJJHGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 832.0,
        "name": "1-16:0-2-18:3-phosphatidylinositol",
        "notes": [
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        "pka": "1:46:15.37;1:47:14.56;1:48:12.36;1:49:13.00;1:50:13.72;1:52:1.83",
        "pkb": "1:44:-6.74;1:45:-7.35;1:46:-3.65;1:47:-3.65;1:48:-3.65;1:49:-3.67;1:50:-3.67",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-16:1-2-18:3-phosphatidylinositol; 16:1-18:3-PI",
            "MetaCyc: CPD-8323"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -424.0,
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        "linked_compound": null,
        "mass": 830.0,
        "name": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
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        "pka": "1:46:15.37;1:47:14.56;1:48:12.36;1:49:13.00;1:50:13.72;1:52:1.83",
        "pkb": "1:44:-6.74;1:45:-7.35;1:46:-3.65;1:47:-3.65;1:48:-3.65;1:49:-3.67;1:50:-3.67",
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        "source": "Primary Database"
    },
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        "abbreviation": "1-18:0-2-18:1-phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:1-phosphatidylinositol; 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 18:0-18:1-PI",
            "MetaCyc: CPD-8324"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -487.84,
        "deltagerr": 3.34,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 864.0,
        "name": "1-18:0-2-18:1-phosphatidylinositol",
        "notes": [
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        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
        "pkb": "1:46:-6.74;1:47:-7.35;1:48:-3.65;1:49:-3.65;1:50:-3.65;1:51:-3.67;1:52:-3.67",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:2-phosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:2-phosphatidylinositol; 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 18:0-18:2-PI",
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        "charge": -1,
        "comprised_of": null,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 862.0,
        "name": "1-18:0-2-18:2-phosphatidylinositol",
        "notes": [
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        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
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        "abbreviation": "1-18:0-2-18:3-phosphatidylinositol",
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        "aliases": [
            "Name: 1-18:0-2-18:3-phosphatidylinositol; 1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 18:0-18:3-PI",
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        "comprised_of": null,
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        "deltagerr": 3.35,
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        "linked_compound": null,
        "mass": 860.0,
        "name": "1-18:0-2-18:3-phosphatidylinositol",
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        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
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        "source": "Primary Database"
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    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-18:1-2-18:2-phosphatidylinositol; 18:1-18:2-PI",
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        "mass": 860.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
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        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
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        "source": "Primary Database"
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    {
        "abbreviation": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
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        "aliases": [
            "Name: 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-18:2-2-18:2-phosphatidylinositol; 18:2-18:2-PI",
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        "mass": 858.0,
        "name": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
        "notes": [
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        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
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        "source": "Primary Database"
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    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
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        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-18:1-2-18:3-phosphatidylinositol; 18:1-18:3-PI",
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        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
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        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
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        "source": "Primary Database"
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    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
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        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-18:2-2-18:3-phosphatidylinositol; 18:2-18:3-PI",
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        "mass": 856.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
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        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-18:3-2-18:3-phosphatidylinositol; 18:3-18:3-PI",
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        "charge": -1,
        "comprised_of": null,
        "deltag": -376.04,
        "deltagerr": 3.9,
        "formula": "C45H74O13P",
        "id": "cpd25181",
        "inchikey": "JZZCDELPKAXQMT-SVVSVYSXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.0,
        "name": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:48:15.37;1:49:14.56;1:50:12.36;1:51:13.00;1:52:13.72;1:54:1.83",
        "pkb": "1:46:-6.74;1:47:-7.35;1:48:-3.65;1:49:-3.65;1:50:-3.65;1:51:-3.67;1:52:-3.67",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:2-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:2-phosphatidylserine; 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 16:0-18:2-PS; phosphatidyl-L-serine (1-16:0-2-18:2)",
            "MetaCyc: CPD-8333"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -372.91,
        "deltagerr": 2.92,
        "formula": "C40H73NO10P",
        "id": "cpd25182",
        "inchikey": "ZGNVQERQNSXHHO-AOGDOVIASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 759.0,
        "name": "1-16:0-2-18:2-phosphatidylserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:1.47;1:47:2.18",
        "pkb": "1:41:9.38;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:3-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:3-phosphatidylserine; 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 16:0-18:3-PS; phosphatidyl-L-serine (1-16:0-2-18:3)",
            "MetaCyc: CPD-8334"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -350.55,
        "deltagerr": 2.97,
        "formula": "C40H71NO10P",
        "id": "cpd25183",
        "inchikey": "GRXQVLCZJYBDDD-HPYWTVDESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 757.0,
        "name": "1-16:0-2-18:3-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:45:1.47;1:47:2.18",
        "pkb": "1:41:9.38;1:42:-6.74;1:43:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 1-16:1-2-18:3-phosphatidylserine; 16:1-18:3-PS; phosphatidyl-L-serine (1-16:1-2-18:3)",
            "MetaCyc: CPD-8335"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -328.19,
        "deltagerr": 3.11,
        "formula": "C40H69NO10P",
        "id": "cpd25184",
        "inchikey": "URKRITHOCAKBEW-QUQIOBLVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 755.0,
        "name": "1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:1.47;1:47:2.18",
        "pkb": "1:41:9.38;1:42:-6.74;1:43:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:1-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:1-phosphatidylserine; 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 18:0-18:1-PS; phosphatidyl-L-serine (1-18:0-2-18:1)",
            "MetaCyc: CPD-8336"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -392.03,
        "deltagerr": 3.12,
        "formula": "C42H79NO10P",
        "id": "cpd25185",
        "inchikey": "AJFWREUFUPEYII-PAHWMLEVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 789.0,
        "name": "1-18:0-2-18:1-phosphatidylserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:2-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:2-phosphatidylserine; 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 18:0-18:2-PS; phosphatidyl-L-serine (1-18:0-2-18:2)",
            "MetaCyc: CPD-8337"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -369.67,
        "deltagerr": 3.07,
        "formula": "C42H77NO10P",
        "id": "cpd25186",
        "inchikey": "AGTPCXBHIGMTEU-NREGDSCDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.0,
        "name": "1-18:0-2-18:2-phosphatidylserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-18:1-2-18:2-phosphatidylserine; 18:1-18:2-PS; phosphatidyl-L-serine (1-18:1-2-18:2)",
            "MetaCyc: CPD-8338"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -347.31,
        "deltagerr": 3.11,
        "formula": "C42H75NO10P",
        "id": "cpd25187",
        "inchikey": "MWONMGIZXLAUBR-QUBHBNJHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-18:3-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-18:3-phosphatidylserine; 1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 18:0-18:3-PS; phosphatidyl-L-serine (1-18:0-2-18:3)",
            "MetaCyc: CPD-8339"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -347.31,
        "deltagerr": 3.11,
        "formula": "C42H75NO10P",
        "id": "cpd25188",
        "inchikey": "FJJVJFAWOZTCBP-XCOFVSEPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.0,
        "name": "1-18:0-2-18:3-phosphatidylserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-18:2-2-18:2-phosphatidylserine; 18:2-18:2-PS; phosphatidyl-L-serine (1-18:2-2-18:2)",
            "MetaCyc: CPD-8340"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -324.95,
        "deltagerr": 3.23,
        "formula": "C42H73NO10P",
        "id": "cpd25189",
        "inchikey": "ZTNFQEXYTMNFHG-SOFXVBFTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.0,
        "name": "1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 1-18:2-2-18:3-phosphatidylserine; 18:2-18:3-PS; phosphatidyl-L-serine (1-18:2-2-18:3)",
            "MetaCyc: CPD-8341"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -302.59,
        "deltagerr": 3.43,
        "formula": "C42H71NO10P",
        "id": "cpd25190",
        "inchikey": "BUZGPRVYXXZJOM-LCWFRSHRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 781.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 1-18:3-2-18:3-phosphatidylserine; 18:3-18:3-PS; phosphatidyl-L-serine (1-18:3-2-18:3)",
            "MetaCyc: CPD-8342"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -280.23,
        "deltagerr": 3.69,
        "formula": "C42H69NO10P",
        "id": "cpd25191",
        "inchikey": "MIZPDGHDRVZLTB-AIDFJJIJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 779.0,
        "name": "1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine; 1-16:1-2-lysophosphatidylcholine; 1-16:1-lysoPC; 1-16:1-lysophosphatidylcholine; 1-palmitoleoyl-sn-glycero-3-phosphocholine",
            "MetaCyc: CPD-8344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -247.4,
        "deltagerr": 2.56,
        "formula": "C24H48NO7P",
        "id": "cpd25192",
        "inchikey": "LFUDDCMNKWEORN-ZXEGGCGDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.0,
        "name": "1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:13.66;1:29:1.86",
        "pkb": "1:26:-3.40;1:27:-7.04",
        "smiles": "CCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-lysoPC",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-lysophosphatidylcholine; 1-18:0-lysoPC; 1-18:0-lysophosphatidylcholine; 1-octadecanoyl-sn-glycero-3-phosphocholine; 1-stearoyl-sn-glycero-3-phosphocholine; 1-stearoylglycerophosphocholine",
            "MetaCyc: CPD-8345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.52,
        "deltagerr": 2.72,
        "formula": "C26H54NO7P",
        "id": "cpd25193",
        "inchikey": "IHNKQIMGVNPMTC-RUZDIDTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "1-18:0-lysoPC",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.66;1:31:1.86",
        "pkb": "1:28:-3.40;1:29:-7.04",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-18:3-2-lysophosphatidylcholine; 1-18:3-lysoPC; 1-18:3-lysophosphatidylcholine; 1-alpha-linolenoyl-sn-glycero-3-phosphocholine",
            "MetaCyc: CPD-8348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -199.44,
        "deltagerr": 2.82,
        "formula": "C26H48NO7P",
        "id": "cpd25194",
        "inchikey": "WKQNRCYKYCKESD-YVHLTTHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.66;1:31:1.86",
        "pkb": "1:28:-3.40;1:29:-7.04",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-lysoPE",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-lysophosphatidylethanolamine; 1-16:0-lysoPE; 1-16:0-lysophosphatidylethanolamine; 1-Acyl-sn-glycero-3-phosphoethanolamine (n-C16:0); 1-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0); 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine; 1-palmitoyl-sn-glycero-3-phosphoethanolamine",
            "EcoCyc: CPD-8353",
            "MetaCyc: CPD-8353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -326.46,
        "deltagerr": 1.72,
        "formula": "C21H44NO7P",
        "id": "cpd25195",
        "inchikey": "YVYMBNSKXOXSKW-HXUWFJFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "1-16:0-lysoPE",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.66;1:26:1.87",
        "pkb": "1:22:10.00;1:23:-3.40;1:24:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine; 1-16:1-2-lysophosphatidylethanolamine; 1-16:1-lysoPE; 1-16:1-lysophosphatidylethanolamine; 1-palmitoleoyl-sn-glycero-3-phosphoethanolamine",
            "MetaCyc: CPD-8354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -304.1,
        "deltagerr": 1.63,
        "formula": "C21H42NO7P",
        "id": "cpd25196",
        "inchikey": "DSOWUEHXZJUNID-WHXUGTBJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.0,
        "name": "1-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.66;1:26:1.87",
        "pkb": "1:22:10.00;1:23:-3.40;1:24:-7.04",
        "smiles": "CCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; 1-(oleoyl)-sn-glycero-3-phosphoethanolamine; 1-18:1-2-lysophosphatidylethanolamine; 1-18:1-lysoPE; 1-18:1-lysophosphatidylethanolamine; 1-oleoylglycerophosphoethanolamine",
            "MetaCyc: CPD-8355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -300.86,
        "deltagerr": 1.79,
        "formula": "C23H46NO7P",
        "id": "cpd25197",
        "inchikey": "PYVRVRFVLRNJLY-MZMPXXGTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:13.66;1:28:1.87",
        "pkb": "1:24:10.00;1:25:-3.40;1:26:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-(linoleoyl)-sn-glycero-3-phosphoethanolamine; 1-18:2-2-lysophosphatidylethanolamine; 1-18:2-lysoPE; 1-18:2-lysophosphatidylethanolamine; 1-linoleoylglycerophosphoethanolamine",
            "MetaCyc: CPD-8356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -278.5,
        "deltagerr": 1.84,
        "formula": "C23H44NO7P",
        "id": "cpd25198",
        "inchikey": "DBHKHNGBVGWQJE-USWSLJGRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:13.66;1:28:1.87",
        "pkb": "1:24:10.00;1:25:-3.40;1:26:-7.04",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-(alpha-linolenoyl)-sn-glycero-3-phosphoethanolamine; 1-18:3-2-lysophosphatidylethanolamine; 1-18:3-lysoPE; 1-18:3-lysophosphatidylethanolamine",
            "MetaCyc: CPD-8357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -256.14,
        "deltagerr": 2.02,
        "formula": "C23H42NO7P",
        "id": "cpd25199",
        "inchikey": "NTBBASCGALPTDC-WOBXFXBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:13.66;1:28:1.87",
        "pkb": "1:24:10.00;1:25:-3.40;1:26:-7.04",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-16:0-lysoPG",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-16:0-lysoPG; 2-16:0-lysophosphatidylglycerol; 2-Acyl-sn-glycero-3-phosphoglycerol (n-C16:0); 2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
            "EcoCyc: CPD-8363",
            "MetaCyc: CPD-8363"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -398.13,
        "deltagerr": 1.77,
        "formula": "C22H44O9P",
        "id": "cpd25200",
        "inchikey": "ODJYINYQGFIIRK-LEWJYISDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 484.0,
        "name": "2-16:0-lysoPG",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.61;1:24:14.58;1:25:13.59;1:27:1.89",
        "pkb": "1:23:-2.97;1:24:-2.98;1:25:-3.39;1:26:-7.05",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 2-16:1-lysoPG; 2-16:1-lysophosphatidylglycerol",
            "MetaCyc: CPD-8364"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -375.77,
        "deltagerr": 1.68,
        "formula": "C22H42O9P",
        "id": "cpd25201",
        "inchikey": "ZRJFXKYBBNNVFV-YIXGJFGDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.0,
        "name": "2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.61;1:24:14.58;1:25:13.59;1:27:1.89",
        "pkb": "1:23:-2.97;1:24:-2.98;1:25:-3.39;1:26:-7.10",
        "smiles": "CCCCCCCCCCCC/C=C/CC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 1-18:1-lysoPG; 1-18:1-lysophosphatidylglycerol; 1-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol); a 1-acyl-sn-glycero-3-phosphoglycerol (n-C18:1)",
            "MetaCyc: CPD-8365"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -372.53,
        "deltagerr": 1.83,
        "formula": "C24H46O9P",
        "id": "cpd25202",
        "inchikey": "FQQQKGAFQIIGLQ-SNZQZGEVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.0,
        "name": "1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:15.57;1:26:13.94;1:27:13.35;1:30:1.89",
        "pkb": "1:25:-2.97;1:26:-3.39;1:27:-3.40;1:28:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 1-18:2-lysoPG; 1-18:2-lysophosphatidylglycerol; 1-linoleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
            "MetaCyc: CPD-8366"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -350.17,
        "deltagerr": 1.88,
        "formula": "C24H44O9P",
        "id": "cpd25203",
        "inchikey": "VEEHTGYBVMTAAF-RFFZIGDUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:15.57;1:26:13.94;1:27:13.35;1:30:1.89",
        "pkb": "1:25:-2.97;1:26:-3.39;1:27:-3.40;1:28:-7.04",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 1-18:3-lysoPG; 1-18:3-lysophosphatidylglycerol; 1-alpha-linolenoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",
            "MetaCyc: CPD-8367"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.81,
        "deltagerr": 2.06,
        "formula": "C24H42O9P",
        "id": "cpd25204",
        "inchikey": "AZCURGXIIHFART-RDJXZBMQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:15.57;1:26:13.94;1:27:13.35;1:30:1.89",
        "pkb": "1:25:-2.97;1:26:-3.39;1:27:-3.40;1:28:-7.04",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phosphate; 1-18:3-2-16:0-phosphatidate; 1-18:3-2-16:0-phosphatidic acid; 1-alpha-linolenoyl-2-palmitoyl-sn-glycerol 3-phosphate; 18:3-16:0-PA",
            "MetaCyc: CPD-8368"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -287.9,
        "deltagerr": 2.85,
        "formula": "C37H65O8P",
        "id": "cpd25205",
        "inchikey": "VZBBQXRIBJJUEM-RGDIWOFYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 670.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:40:1.32;1:42:6.34",
        "pkb": "1:38:-6.74;1:39:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate; 1-18:2-2-16:1-phosphatidate; 1-linoleoyl-2-palmitoleoyl-sn-glycerol 3-phosphate; 18:2-16:1-PA",
            "MetaCyc: CPD-8369",
            "PlantCyc: CPD-8369"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 352.94,
        "deltagerr": 3.01,
        "formula": "C37H65O8P",
        "id": "cpd25206",
        "inchikey": "NYYJTTZVJDTSGJ-SWDXCJQGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 670.0,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:1.32;1:42:6.34",
        "pkb": "1:38:-6.75;1:39:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C/CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate; 1-18:3-2-16:1-phosphatidate; 18:3-16:1-PA",
            "MetaCyc: CPD-8370"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 351.95,
        "deltagerr": 3.08,
        "formula": "C37H63O8P",
        "id": "cpd25207",
        "inchikey": "XDPUZFBFGDXNEG-UWIZONBRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.0,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:1.32;1:42:6.34",
        "pkb": "1:38:-6.75;1:39:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C/CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:2-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:2-phosphatidylcholine; 1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-icosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 20:0-18:2-PC; phosphatidylcholine (1-20:0-2-18:2)",
            "MetaCyc: CPD-8371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.09,
        "deltagerr": 3.85,
        "formula": "C46H88NO8P",
        "id": "cpd25208",
        "inchikey": "KXXLFCAPKGRXBT-FMJYHZMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 813.0,
        "name": "1-20:0-2-18:2-phosphatidylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:51:1.86",
        "pkb": "1:48:-6.74;1:49:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-20:1-2-18:2-phosphatidylcholine; 20:1-18:2-PC; phosphatidylcholine (1-20:1-2-18:2)",
            "MetaCyc: CPD-8372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -207.73,
        "deltagerr": 3.87,
        "formula": "C46H86NO8P",
        "id": "cpd25209",
        "inchikey": "KJDCENXZHMAYTN-VHWCKNCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 811.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:1.86",
        "pkb": "1:48:-6.74;1:49:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:3-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:3-phosphatidylcholine; 1-eicosanoyl-2-(9Z,12Z, 15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-icosanoyl-2-(9Z,12Z, 15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 20:0-18:3-PC; phosphatidylcholine (1-20:0-2-18:3)",
            "MetaCyc: CPD-8373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -207.73,
        "deltagerr": 3.87,
        "formula": "C46H86NO8P",
        "id": "cpd25210",
        "inchikey": "ZDCCXTFOQDDLSE-LITWNLNFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 811.0,
        "name": "1-20:0-2-18:3-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:1.86",
        "pkb": "1:48:-6.74;1:49:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-(11Z-icosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-20:1-2-18:3-phosphatidylcholine; 20:1-18:3-PC; phosphatidylcholine (1-20:1-2-18:3)",
            "MetaCyc: CPD-8374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.37,
        "deltagerr": 3.95,
        "formula": "C46H84NO8P",
        "id": "cpd25211",
        "inchikey": "NOWQIXJSMOBJLS-LMJTUUMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 809.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:1.86",
        "pkb": "1:48:-6.74;1:49:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 1-20:2-2-18:2-phosphatidylcholine; 20:2-18:2-PC; phosphatidylcholine (1-20:2-2-18:2)",
            "MetaCyc: CPD-8375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.37,
        "deltagerr": 3.95,
        "formula": "C46H84NO8P",
        "id": "cpd25212",
        "inchikey": "ZPAYLLVKQCNXOK-JEHIXBSSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 809.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:1.86",
        "pkb": "1:48:-6.74;1:49:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-20:2-2-18:3-phosphatidylcholine; 20:2-18:3-PC; phosphatidylcholine (1-20:2-2-18:3)",
            "MetaCyc: CPD-8376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.01,
        "deltagerr": 4.1,
        "formula": "C46H82NO8P",
        "id": "cpd25213",
        "inchikey": "ZWBUMNLEWHYPRH-HTEBOPLQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 807.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:1.86",
        "pkb": "1:48:-6.74;1:49:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-(11Z,14Z,17Z-icosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-20:3-2-18:3-phosphatidylcholine; 20:3-18:3-PC; phosphatidylcholine (1-20:3-2-18:3)",
            "MetaCyc: CPD-8377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -140.65,
        "deltagerr": 4.31,
        "formula": "C46H80NO8P",
        "id": "cpd25214",
        "inchikey": "PWCBSNVQOHXBDW-FBSLEJPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 805.0,
        "name": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:1.86",
        "pkb": "1:48:-6.74;1:49:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(13Z-docosenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(13Z-docosenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; 1-22:1-2-18:1-phosphatidylcholine; 22:1-18:1-PC; phosphatidylcholine (1-22:1-2-18:1)",
            "MetaCyc: CPD-8378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -226.85,
        "deltagerr": 3.98,
        "formula": "C48H92NO8P",
        "id": "cpd25215",
        "inchikey": "CZZWUVSNBSTVTM-ACZCORRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 841.0,
        "name": "1-(13Z-docosenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:53:1.86",
        "pkb": "1:50:-6.74;1:51:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-22:0-2-18:2-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-22:0-2-18:2-phosphatidylcholine; 1-docosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; 22:0-18:2-PC; phosphatidylcholine (1-22:0-2-18:2)",
            "MetaCyc: CPD-8379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -226.85,
        "deltagerr": 3.98,
        "formula": "C48H92NO8P",
        "id": "cpd25216",
        "inchikey": "LDQMGTRKTWSKIW-QGXZLJJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 841.0,
        "name": "1-22:0-2-18:2-phosphatidylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:53:1.86",
        "pkb": "1:50:-6.74;1:51:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-22:0-2-18:3-phosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-22:0-2-18:3-phosphatidylcholine; 1-docosanoyl-2-(9Z,12Z, 15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 22:0-18:3-PC; phosphatidylcholine (1-22:0-2-18:3)",
            "MetaCyc: CPD-8380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -204.49,
        "deltagerr": 4.0,
        "formula": "C48H90NO8P",
        "id": "cpd25217",
        "inchikey": "JYFWSVLYQSTYHE-NOAWTOFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 839.0,
        "name": "1-22:0-2-18:3-phosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:53:1.86",
        "pkb": "1:50:-6.74;1:51:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-22:1-2-18:3-phosphatidylcholine; 22:1-18:3-PC; phosphatidylcholine (1-22:1-2-18:3)",
            "MetaCyc: CPD-8381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.13,
        "deltagerr": 4.07,
        "formula": "C48H88NO8P",
        "id": "cpd25218",
        "inchikey": "FHUAYOMRHXZKHT-JUGJLYODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 837.0,
        "name": "1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:53:1.86",
        "pkb": "1:50:-6.74;1:51:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine; 1-22:2-2-18:3-phosphatidylcholine; 22:2-18:3-PC; phosphatidylcholine (1-22:2-2-18:3)",
            "MetaCyc: CPD-8382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.77,
        "deltagerr": 4.21,
        "formula": "C48H86NO8P",
        "id": "cpd25219",
        "inchikey": "MNLODOXUTCKZPS-KCLVDFFQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 835.0,
        "name": "1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:53:1.86",
        "pkb": "1:50:-6.74;1:51:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:2-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:2-phosphatidylethanolamine; 1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-icosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 20:0-18:2-PE; phosphatidylethanolamine (1-20:0-2-18:2)",
            "MetaCyc: CPD-8383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -286.79,
        "deltagerr": 3.3,
        "formula": "C43H82NO8P",
        "id": "cpd25220",
        "inchikey": "CLPMAPXZURYSNH-CNBLIUODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.0,
        "name": "1-20:0-2-18:2-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-20:1-2-18:2-phosphatidylethanolamine; 20:1-18:2-PE; phosphatidylethanolamine (1-20:1-2-18:2)",
            "MetaCyc: CPD-8384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.43,
        "deltagerr": 3.32,
        "formula": "C43H80NO8P",
        "id": "cpd25221",
        "inchikey": "MHGHFPQRNCAGQZ-IHDWCTMISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 769.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:3-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:3-phosphatidylethanolamine; 1-eicosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-icosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 20:0-18:3-PE; phosphatidylethanolamine (1-20:0-2-18:3)",
            "MetaCyc: CPD-8385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.43,
        "deltagerr": 3.32,
        "formula": "C43H80NO8P",
        "id": "cpd25222",
        "inchikey": "ORRMWFBUBWOGBF-QBXFUDBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 769.0,
        "name": "1-20:0-2-18:3-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-(11Z-icosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-20:1-2-18:3-phosphatidylethanolamine; 20:1-18:3-PE; phosphatidylethanolamine (1-20:1-2-18:3)",
            "MetaCyc: CPD-8386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -242.07,
        "deltagerr": 3.42,
        "formula": "C43H78NO8P",
        "id": "cpd25223",
        "inchikey": "YOMRACGWJSDOIN-ZJCFFPDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 767.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-20:2-2-18:2-phosphatidylethanolamine; 20:2-18:2-PE; phosphatidylethanolamine (1-20:2-2-18:2)",
            "MetaCyc: CPD-8387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -242.07,
        "deltagerr": 3.42,
        "formula": "C43H78NO8P",
        "id": "cpd25224",
        "inchikey": "WRUBGMUVEQZROH-OOFVPZMUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 767.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-20:2-2-18:3-phosphatidylethanolamine; 20:2-18:3-PE; phosphatidylethanolamine (1-20:2-2-18:3)",
            "MetaCyc: CPD-8388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -219.71,
        "deltagerr": 3.59,
        "formula": "C43H76NO8P",
        "id": "cpd25225",
        "inchikey": "AWJMEKMEOPNUNJ-GYEARLHBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 765.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-(11Z,14Z,17Z-icosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-20:3-2-18:3-phosphatidylethanolamine; 20:3-18:3-PE; phosphatidylethanolamine (1-20:3-2-18:3)",
            "MetaCyc: CPD-8389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -197.35,
        "deltagerr": 3.83,
        "formula": "C43H74NO8P",
        "id": "cpd25226",
        "inchikey": "OAANPOGJTAKRMX-NTQACZTFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 763.0,
        "name": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-22:0-2-18:2-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-22:0-2-18:2-phosphatidylethanolamine; 1-docosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 22:0-18:2-PE; phosphatidylethanolamine (1-22:0-2-18:2)",
            "MetaCyc: CPD-8390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -283.55,
        "deltagerr": 3.46,
        "formula": "C45H86NO8P",
        "id": "cpd25227",
        "inchikey": "UKSDTIJAYBAFLE-JGIACTMPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 799.0,
        "name": "1-22:0-2-18:2-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:50:1.87",
        "pkb": "1:46:10.00;1:47:-6.74;1:48:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-22:0-2-18:3-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-22:0-2-18:3-phosphatidylethanolamine; 1-docosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 22:0-18:3-PE; phosphatidylethanolamine (1-22:0-2-18:3)",
            "MetaCyc: CPD-8391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -261.19,
        "deltagerr": 3.47,
        "formula": "C45H84NO8P",
        "id": "cpd25228",
        "inchikey": "YPNBTCGXMZRYQA-VFTHXXHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 797.0,
        "name": "1-22:0-2-18:3-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:50:1.87",
        "pkb": "1:46:10.00;1:47:-6.74;1:48:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-24:0-2-18:2-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-24:0-2-18:2-phosphatidylethanolamine; 1-tetracosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 24:0-18:2-PE; phosphatidylethanolamine (1-24:0-2-18:2)",
            "MetaCyc: CPD-8392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -280.31,
        "deltagerr": 3.62,
        "formula": "C47H90NO8P",
        "id": "cpd25229",
        "inchikey": "QYPGZEKPAXTRRT-KLGOHHKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 827.0,
        "name": "1-24:0-2-18:2-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:52:1.87",
        "pkb": "1:48:10.00;1:49:-6.74;1:50:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-24:0-2-18:3-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-24:0-2-18:3-phosphatidylethanolamine; 1-tetracosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 24:0-18:3-PE; phosphatidylethanolamine (1-24:0-2-18:3)",
            "MetaCyc: CPD-8393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -257.95,
        "deltagerr": 3.62,
        "formula": "C47H88NO8P",
        "id": "cpd25230",
        "inchikey": "DRPHJUQOHGTYDX-STJFKRLNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 825.0,
        "name": "1-24:0-2-18:3-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:52:1.87",
        "pkb": "1:48:10.00;1:49:-6.74;1:50:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine; 1-24:1-2-18:2-phosphatidylethanolamine; 24:1-18:2-PE; phosphatidylethanolamine (1-24:1-2-18:2)",
            "MetaCyc: CPD-8394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -257.95,
        "deltagerr": 3.62,
        "formula": "C47H88NO8P",
        "id": "cpd25231",
        "inchikey": "BCNDGUIVFJJLQK-PTCCBAGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 825.0,
        "name": "1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:52:1.87",
        "pkb": "1:48:10.00;1:49:-6.74;1:50:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine; 1-24:1-2-18:3-phosphatidylethanolamine; 24:1-18:3-PE; phosphatidylethanolamine (1-24:1-2-18:3)",
            "MetaCyc: CPD-8395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -235.59,
        "deltagerr": 3.7,
        "formula": "C47H86NO8P",
        "id": "cpd25232",
        "inchikey": "ZSZUMTHLGQVSNA-SBQDDQETSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 823.0,
        "name": "1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:52:1.87",
        "pkb": "1:48:10.00;1:49:-6.74;1:50:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:1-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:1-phosphatidylserine; 1-eicosanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 1-icosanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 20:0-18:1-PS; phosphatidyl-L-serine (1-20:0-2-18:1)",
            "MetaCyc: CPD-8396"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -388.79,
        "deltagerr": 3.28,
        "formula": "C44H83NO10P",
        "id": "cpd25233",
        "inchikey": "OBVIJGGEHHPAMK-KQAFZYEMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 817.0,
        "name": "1-20:0-2-18:1-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:2-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:2-phosphatidylserine; 1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-icosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 20:0-18:2-PS; phosphatidyl-L-serine (1-20:0-2-18:2)",
            "MetaCyc: CPD-8397"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -366.43,
        "deltagerr": 3.23,
        "formula": "C44H81NO10P",
        "id": "cpd25234",
        "inchikey": "MBVNMGSYVTUTBM-NRHJZCGCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 815.0,
        "name": "1-20:0-2-18:2-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:3-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:3-phosphatidylserine; 1-eicosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 1-icosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 20:0-18:3-PS; phosphatidyl-L-serine (1-20:0-2-18:3)",
            "MetaCyc: CPD-8398"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.07,
        "deltagerr": 3.26,
        "formula": "C44H79NO10P",
        "id": "cpd25235",
        "inchikey": "YADPLOXKGSZJMY-BGFRNLFWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 813.0,
        "name": "1-20:0-2-18:3-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-20:1-2-18:2-phosphatidylserine; 20:1-18:2-PS; phosphatidyl-L-serine (1-20:1-2-18:2)",
            "MetaCyc: CPD-8399"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -344.07,
        "deltagerr": 3.26,
        "formula": "C44H79NO10P",
        "id": "cpd25236",
        "inchikey": "FCLNGSFLMPNUCH-UCOHOOIHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 813.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-(11Z-icosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-20:1-2-18:3-phosphatidylserine; 20:1-18:3-PS; phosphatidyl-L-serine (1-20:1-2-18:3)",
            "MetaCyc: CPD-8400"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -321.71,
        "deltagerr": 3.37,
        "formula": "C44H77NO10P",
        "id": "cpd25237",
        "inchikey": "QREHMAHNWVVNGX-LTOHLDJJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 811.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 1-20:2-2-18:2-phosphatidylserine; 20:2-18:2-PS; phosphatidyl-L-serine (1-20:2-2-18:2)",
            "MetaCyc: CPD-8401"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -321.71,
        "deltagerr": 3.37,
        "formula": "C44H77NO10P",
        "id": "cpd25238",
        "inchikey": "NNYPFOOHJLLINH-VVYHXBNCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 811.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-20:2-2-18:3-phosphatidylserine; 20:2-18:3-PS; phosphatidyl-L-serine (1-20:2-2-18:3)",
            "MetaCyc: CPD-8402"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -299.35,
        "deltagerr": 3.55,
        "formula": "C44H75NO10P",
        "id": "cpd25239",
        "inchikey": "QVNDUFCXLAYJIL-SDOLKURPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 809.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-(11Z,14Z,17Z-icosatrienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-20:3-2-18:3-phosphatidylserine; 20:3-18:3-PS; phosphatidyl-L-serine (1-20:3-2-18:3)",
            "MetaCyc: CPD-8403"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -276.99,
        "deltagerr": 3.79,
        "formula": "C44H73NO10P",
        "id": "cpd25240",
        "inchikey": "NGXDZRGVXNXWSW-XZLNVBFJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 807.0,
        "name": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:1.47;1:51:2.18",
        "pkb": "1:45:9.38;1:46:-6.74;1:47:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-22:0-2-18:1-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-22:0-2-18:1-phosphatidylserine; 1-docosanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 22:0-18:1-PS; phosphatidyl-L-serine (1-22:0-2-18:1)",
            "MetaCyc: CPD-8404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -385.55,
        "deltagerr": 3.45,
        "formula": "C46H87NO10P",
        "id": "cpd25241",
        "inchikey": "KFQGFVMICAOVBD-HOFUCYGESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 845.0,
        "name": "1-22:0-2-18:1-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:51:1.47;1:53:2.18",
        "pkb": "1:47:9.38;1:48:-6.74;1:49:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-22:0-2-18:2-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-22:0-2-18:2-phosphatidylserine; 1-docosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 22:0-18:2-PS; phosphatidyl-L-serine (1-22:0-2-18:2)",
            "MetaCyc: CPD-8405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -363.19,
        "deltagerr": 3.39,
        "formula": "C46H85NO10P",
        "id": "cpd25242",
        "inchikey": "SQHCYMMQODRUKO-RLOSBBMUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 843.0,
        "name": "1-22:0-2-18:2-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:51:1.47;1:53:2.18",
        "pkb": "1:47:9.38;1:48:-6.74;1:49:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-22:0-2-18:3-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-22:0-2-18:3-phosphatidylserine; 1-docosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 22:0-18:3-PS; phosphatidyl-L-serine (1-22:0-2-18:3)",
            "MetaCyc: CPD-8406"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -340.83,
        "deltagerr": 3.41,
        "formula": "C46H83NO10P",
        "id": "cpd25243",
        "inchikey": "QTDUQVOOXVVTTB-PFVLMJSVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 841.0,
        "name": "1-22:0-2-18:3-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:51:1.47;1:53:2.18",
        "pkb": "1:47:9.38;1:48:-6.74;1:49:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-22:1-2-18:3-phosphatidylserine; 22:1-18:3-PS; phosphatidyl-L-serine (1-22:1-2-18:3)",
            "MetaCyc: CPD-8407"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -318.47,
        "deltagerr": 3.5,
        "formula": "C46H81NO10P",
        "id": "cpd25244",
        "inchikey": "FNWGIGDCUCAAAJ-BQGXLUQKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 839.0,
        "name": "1-(13Z-docosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:1.47;1:53:2.18",
        "pkb": "1:47:9.38;1:48:-6.74;1:49:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-24:0-2-18:1-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-24:0-2-18:1-phosphatidylserine; 1-tetracosanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 24:0-18:1-PS; phosphatidyl-L-serine (1-24:0-2-18:1)",
            "MetaCyc: CPD-8408"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -382.31,
        "deltagerr": 3.61,
        "formula": "C48H91NO10P",
        "id": "cpd25245",
        "inchikey": "GXJDSBDSGLNXDP-PWKMXXSKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 873.0,
        "name": "1-24:0-2-18:1-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:53:1.47;1:55:2.18",
        "pkb": "1:49:9.38;1:50:-6.74;1:51:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-24:0-2-18:2-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-24:0-2-18:2-phosphatidylserine; 1-tetracosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 24:0-18:2-PS; phosphatidyl-L-serine (1-24:0-2-18:2)",
            "MetaCyc: CPD-8409"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -359.95,
        "deltagerr": 3.55,
        "formula": "C48H89NO10P",
        "id": "cpd25246",
        "inchikey": "GTPJWZAJNFLGQE-FIDPFJKPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 871.0,
        "name": "1-24:0-2-18:2-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:53:1.47;1:55:2.18",
        "pkb": "1:49:9.38;1:50:-6.74;1:51:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-841",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-841",
            "MetaCyc: CPD-841"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11NO9PR",
        "id": "cpd25247",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-841",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.88;1:10:12.98;1:11:14.44;1:12:11.71;1:13:1.12;1:14:6.25",
        "pkb": "1:9:1.88;1:10:-3.64;1:11:-3.52;1:12:-4.23;1:17:-4.55",
        "smiles": "*C(=O)N[C@@H]1[C@@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-24:0-2-18:3-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-24:0-2-18:3-phosphatidylserine; 1-tetracosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 24:0-18:3-PS; phosphatidyl-L-serine (1-24:0-2-18:3)",
            "MetaCyc: CPD-8410"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -337.59,
        "deltagerr": 3.56,
        "formula": "C48H87NO10P",
        "id": "cpd25248",
        "inchikey": "SQVLTCNSUAJVHJ-UNOXLLTHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 869.0,
        "name": "1-24:0-2-18:3-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:53:1.47;1:55:2.18",
        "pkb": "1:49:9.38;1:50:-6.74;1:51:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-24:1-2-18:2-phosphatidylserine; 24:1-18:2-PS; phosphatidyl-L-serine (1-24:1-2-18:2)",
            "MetaCyc: CPD-8411"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -337.59,
        "deltagerr": 3.56,
        "formula": "C48H87NO10P",
        "id": "cpd25249",
        "inchikey": "SSONGDJPEYFYCL-MWHGRDARSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 869.0,
        "name": "1-(15Z-tetracosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:53:1.47;1:55:2.18",
        "pkb": "1:49:9.38;1:50:-6.74;1:51:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-26:0-2-18:2-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-26:0-2-18:2-phosphatidylserine; 1-hexacosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 26:0-18:2-PS; phosphatidyl-L-serine (1-26:0-2-18:2)",
            "MetaCyc: CPD-8412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -356.71,
        "deltagerr": 3.71,
        "formula": "C50H93NO10P",
        "id": "cpd25250",
        "inchikey": "AVAZXVGXHIJYLL-UELXFMLQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 899.0,
        "name": "1-26:0-2-18:2-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:55:1.47;1:57:2.18",
        "pkb": "1:51:9.38;1:52:-6.74;1:53:-7.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-26:0-2-18:3-phosphatidylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-26:0-2-18:3-phosphatidylserine; 1-hexacosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoserine; 26:0-18:3-PS; phosphatidyl-L-serine (1-26:0-2-18:3)",
            "MetaCyc: CPD-8413"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -334.35,
        "deltagerr": 3.71,
        "formula": "C50H91NO10P",
        "id": "cpd25251",
        "inchikey": "FPFDKLNCDGPEJK-PCNRASAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.0,
        "name": "1-26:0-2-18:3-phosphatidylserine",
        "notes": [
            "GC"
        ],
        "pka": "1:55:1.47;1:57:2.18",
        "pkb": "1:51:9.38;1:52:-6.74;1:53:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:3-monogalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:3-monogalactosyldiacylglycerol; 1-eicosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-icosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 20:0-18:3-MGDG",
            "MetaCyc: CPD-8414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -227.4,
        "deltagerr": 3.56,
        "formula": "C47H84O10",
        "id": "cpd25252",
        "inchikey": "STRLTNHXYYRBAL-GEWSOVSMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 808.0,
        "name": "1-20:0-2-18:3-monogalactosyldiacylglycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:48:15.03;1:51:13.20;1:52:14.42;1:53:12.21",
        "pkb": "1:48:-2.98;1:49:-6.75;1:50:-7.36;1:51:-3.65;1:52:-3.68;1:53:-3.95;1:55:-4.07;1:57:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-20:1-2-18:2-monogalactosyldiacylglycerol; 20:1-18:2-MGDG",
            "MetaCyc: CPD-8415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 585.51,
        "deltagerr": 3.44,
        "formula": "C47H84O10",
        "id": "cpd25253",
        "inchikey": "STYROSBXCMJWTP-WHMCBPJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 808.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:15.03;1:51:13.20;1:52:14.42;1:53:12.21",
        "pkb": "1:48:-2.98;1:49:-6.75;1:50:-7.36;1:51:-3.65;1:52:-3.68;1:53:-3.95;1:55:-4.07;1:57:-4.93",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-(11Z-icosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-20:1-2-18:3-monogalactosyldiacylglycerol; 20:1-18:3-MGDG",
            "MetaCyc: CPD-8416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 584.52,
        "deltagerr": 3.51,
        "formula": "C47H82O10",
        "id": "cpd25254",
        "inchikey": "RFISTGNMPQFAGY-KKKXAECXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 806.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:15.03;1:51:13.20;1:52:14.42;1:53:12.21",
        "pkb": "1:48:-2.98;1:49:-6.75;1:50:-7.36;1:51:-3.65;1:52:-3.68;1:53:-3.95;1:55:-4.07;1:57:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-20:2-2-18:2-monogalactosyldiacylglycerol; 20:2-18:2-MGDG",
            "MetaCyc: CPD-8417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 584.52,
        "deltagerr": 3.51,
        "formula": "C47H82O10",
        "id": "cpd25255",
        "inchikey": "KBFFMOUGPCKKNN-SGRNSSRJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 806.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:15.03;1:51:13.20;1:52:14.42;1:53:12.21",
        "pkb": "1:48:-2.98;1:49:-6.75;1:50:-7.36;1:51:-3.65;1:52:-3.68;1:53:-3.95;1:55:-4.07;1:57:-4.93",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-20:2-2-18:3-monogalactosyldiacylglycerol; 20:2-18:3-MGDG",
            "MetaCyc: CPD-8418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 583.53,
        "deltagerr": 3.61,
        "formula": "C47H80O10",
        "id": "cpd25256",
        "inchikey": "RNGKHZPXUIWJKS-RCKSZMODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 804.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:15.03;1:51:13.20;1:52:14.42;1:53:12.21",
        "pkb": "1:48:-2.98;1:49:-6.75;1:50:-7.36;1:51:-3.65;1:52:-3.68;1:53:-3.95;1:55:-4.07;1:57:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-(11Z,14Z,17Z-icosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol; 1-20:3-2-18:3-monogalactosyldiacylglycerol; 20:3-18:3-MGDG",
            "MetaCyc: CPD-8419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 582.54,
        "deltagerr": 3.73,
        "formula": "C47H78O10",
        "id": "cpd25257",
        "inchikey": "BSJYVSJVSCNAMN-MKYLUZAQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.0,
        "name": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:15.03;1:51:13.20;1:52:14.42;1:53:12.21",
        "pkb": "1:48:-2.98;1:49:-6.75;1:50:-7.36;1:51:-3.65;1:52:-3.68;1:53:-3.95;1:55:-4.07;1:57:-4.93",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-20:1-2-18:2-digalactosyldiacylglycerol; 20:1-18:2-DGDG",
            "MetaCyc: CPD-8420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 521.82,
        "deltagerr": 3.59,
        "formula": "C53H94O15",
        "id": "cpd25258",
        "inchikey": "JRVGRZKNPYWDJL-FSZVMMKHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 970.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:15.21;1:57:13.47;1:58:12.98;1:59:14.28;1:60:14.73;1:61:12.43;1:62:11.91",
        "pkb": "1:54:-2.98;1:57:-3.65;1:58:-3.65;1:59:-3.68;1:60:-3.68;1:61:-3.95;1:62:-3.95;1:65:-4.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-20:0-2-18:3-digalactosyldiacylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-20:0-2-18:3-digalactosyldiacylglycerol; 1-eicosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-icosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 20:0-18:3-DGDG",
            "MetaCyc: CPD-8421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 521.82,
        "deltagerr": 3.59,
        "formula": "C53H94O15",
        "id": "cpd25259",
        "inchikey": "AZIYMOQTLKCLCR-QYKSGGSCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 970.0,
        "name": "1-20:0-2-18:3-digalactosyldiacylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:15.21;1:57:13.47;1:58:12.98;1:59:14.28;1:60:14.73;1:61:12.43;1:62:11.91",
        "pkb": "1:54:-2.98;1:57:-3.65;1:58:-3.65;1:59:-3.68;1:60:-3.68;1:61:-3.95;1:62:-3.95;1:65:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-(11Z-icosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-20:1-2-18:3-digalactosyldiacylglycerol; 20:1-18:3-DGDG",
            "MetaCyc: CPD-8422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 520.83,
        "deltagerr": 3.68,
        "formula": "C53H92O15",
        "id": "cpd25260",
        "inchikey": "RHFVMXCXPUFTQI-AKURILJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 968.0,
        "name": "1-(11Z-eicosenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:15.21;1:57:13.47;1:58:12.98;1:59:14.28;1:60:14.73;1:61:12.43;1:62:11.91",
        "pkb": "1:54:-2.98;1:57:-3.65;1:58:-3.65;1:59:-3.68;1:60:-3.68;1:61:-3.95;1:62:-3.95;1:65:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-20:2-2-18:2-digalactosyldiacylglycerol; 20:2-18:2-DGDG",
            "MetaCyc: CPD-8423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 520.83,
        "deltagerr": 3.68,
        "formula": "C53H92O15",
        "id": "cpd25261",
        "inchikey": "RPKITLPVMBBYBR-JZKMGYDRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 968.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:15.21;1:57:13.47;1:58:12.98;1:59:14.28;1:60:14.73;1:61:12.43;1:62:11.91",
        "pkb": "1:54:-2.98;1:57:-3.65;1:58:-3.65;1:59:-3.68;1:60:-3.68;1:61:-3.95;1:62:-3.95;1:65:-4.35",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-(11Z,14Z-icosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-20:2-2-18:3-digalactosyldiacylglycerol; 20:2-18:3-DGDG",
            "MetaCyc: CPD-8424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 519.84,
        "deltagerr": 3.79,
        "formula": "C53H90O15",
        "id": "cpd25262",
        "inchikey": "XDZWXEXAMRUDOI-JISONETDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 966.0,
        "name": "1-(11Z,14Z-eicosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:15.21;1:57:13.47;1:58:12.98;1:59:14.28;1:60:14.73;1:61:12.43;1:62:11.91",
        "pkb": "1:54:-2.98;1:57:-3.65;1:58:-3.65;1:59:-3.68;1:60:-3.68;1:61:-3.95;1:62:-3.95;1:65:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-(11Z,14Z,17Z-icosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol; 1-20:3-2-18:3-digalactosyldiacylglycerol; 20:3-18:3-DGDG",
            "MetaCyc: CPD-8425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 518.86,
        "deltagerr": 3.92,
        "formula": "C53H88O15",
        "id": "cpd25263",
        "inchikey": "BBUVNCVXFZWFLK-TURNKSRHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 964.0,
        "name": "1-(11Z,14Z,17Z-eicosatrienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:15.21;1:57:13.47;1:58:12.98;1:59:14.28;1:60:14.73;1:61:12.43;1:62:11.91",
        "pkb": "1:54:-2.98;1:57:-3.65;1:58:-3.65;1:59:-3.68;1:60:-3.68;1:61:-3.95;1:62:-3.95;1:65:-4.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,8E)-sphinga-4,8-dienine; 4,8-sphingadienine; sphinga-4,8-dienine",
            "AraCyc: CPD-8427",
            "MetaCyc: CPD-8427",
            "PlantCyc: CPD-8427"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 329.43,
        "deltagerr": 1.35,
        "formula": "C18H36NO2",
        "id": "cpd25264",
        "inchikey": "RTQVJTLVVBJRJG-SEXYCKHXSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "4,8-sphingadienine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.19;1:21:14.12",
        "pkb": "1:19:9.23;1:20:-2.78;1:21:-3.16",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,8Z)-sphingadienine-18:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,8Z)-sphingadienine-18:0, ceramide; (4E,8Z)-sphingadienine-octadecanoate; (4E,8Z)-sphingadienine-octadecanoic acid; (4E,8Z)-sphingadienine-stearic acid; 4,8-sphingadienine-18:0, ceramide; N-octadecanoyl-4,8-sphingadienine; N-octadecanoyl-sphinga-4,8-dienine; octadecanoyl-(4E,8Z)-sphingadienine; sphinga-(4E,8Z)-dienine-18:0; trans-4-cis-8-sphingadienine-18:0",
            "MetaCyc: CPD-8428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 648.96,
        "deltagerr": 2.8,
        "formula": "C36H69NO3",
        "id": "cpd25265",
        "inchikey": "WNPWDGNHTKGEDS-VZDSUTIGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "(4E,8Z)-sphingadienine-18:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.60;1:38:15.15;1:39:14.23",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-1.05",
        "smiles": "CCCCCCCCC/C=C\\CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-11:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-11:0, ceramide; N-(2-hydroxyundecanoyl)-4,8-sphingadienine; N-(2-hydroxyundecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 462.58,
        "deltagerr": 2.11,
        "formula": "C29H55NO4",
        "id": "cpd25266",
        "inchikey": "BJOOZVRXQJKFLX-NEFPZFIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "4,8-sphingadienine-2-hydroxy-11:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:12.78;1:31:15.17;1:32:14.35;1:33:13.81",
        "pkb": "1:31:-2.79;1:32:-3.17;1:33:-3.60;1:34:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-12:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-12:0, ceramide; N-(2-hydroxydodecanoyl)-4,8-sphingadienine; N-(2-hydroxydodecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 483.74,
        "deltagerr": 2.19,
        "formula": "C30H57NO4",
        "id": "cpd25267",
        "inchikey": "POOOTUBYIGVPQB-GFTMGNORSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "4,8-sphingadienine-2-hydroxy-12:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:12.78;1:32:15.17;1:33:14.35;1:34:13.81",
        "pkb": "1:32:-2.79;1:33:-3.17;1:34:-3.60;1:35:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-13:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-13:0, ceramide; N-(2-hydroxytridecanoyl)-4,8-sphingadienine; N-(2-hydroxytridecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 504.9,
        "deltagerr": 2.28,
        "formula": "C31H59NO4",
        "id": "cpd25268",
        "inchikey": "NFZHZBZONXPYAQ-FQCADPMKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.0,
        "name": "4,8-sphingadienine-2-hydroxy-13:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:12.78;1:33:15.17;1:34:14.35;1:35:13.81",
        "pkb": "1:33:-2.79;1:34:-3.17;1:35:-3.60;1:36:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-14:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-14:0, ceramide; N-(2-hydroxytetradecanoyl)-4,8-sphingadienine; N-(2-hydroxytetradecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 526.06,
        "deltagerr": 2.36,
        "formula": "C32H61NO4",
        "id": "cpd25269",
        "inchikey": "OXGAGPAURVYCEQ-XFROVPJWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "4,8-sphingadienine-2-hydroxy-14:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:12.78;1:34:15.17;1:35:14.35;1:36:13.81",
        "pkb": "1:34:-2.79;1:35:-3.17;1:36:-3.60;1:37:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-15:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-15:0, ceramide; N-(2-hydroxypentadecanoyl)-4,8-sphingadienine; N-(2-hydroxypentadecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 547.21,
        "deltagerr": 2.45,
        "formula": "C33H63NO4",
        "id": "cpd25270",
        "inchikey": "BKSGURPARYMZLY-GYTDHAPSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "4,8-sphingadienine-2-hydroxy-15:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:12.78;1:35:15.17;1:36:14.35;1:37:13.81",
        "pkb": "1:35:-2.79;1:36:-3.17;1:37:-3.60;1:38:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-16:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-16:0, ceramide; N-(2-hydroxyhexadecanoyl)-4,8-sphingadienine; N-(2-hydroxyhexadecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 568.37,
        "deltagerr": 2.54,
        "formula": "C34H65NO4",
        "id": "cpd25271",
        "inchikey": "BGCIWBMYVKHZNX-RDAYETSBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 551.0,
        "name": "4,8-sphingadienine-2-hydroxy-16:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.78;1:36:15.17;1:37:14.35;1:38:13.81",
        "pkb": "1:36:-2.79;1:37:-3.17;1:38:-3.60;1:39:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-18:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-18:0, ceramide; N-(2-hydroxyoctadecanoyl)-4,8-sphingadienine; N-(2-hydroxyoctadecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 610.69,
        "deltagerr": 2.71,
        "formula": "C36H69NO4",
        "id": "cpd25272",
        "inchikey": "FLDOHWSTFPNSFC-MSLJYDQLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "4,8-sphingadienine-2-hydroxy-18:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.78;1:38:15.17;1:39:14.35;1:40:13.81",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-3.60;1:41:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-19:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-19:0, ceramide; N-(2-hydroxynonadecanoyl)-4,8-sphingadienine; N-(2-hydroxynonadecanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 631.85,
        "deltagerr": 2.8,
        "formula": "C37H71NO4",
        "id": "cpd25273",
        "inchikey": "JDFFHSAZHLSUGB-AXEFNBKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "4,8-sphingadienine-2-hydroxy-19:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:12.78;1:39:15.17;1:40:14.35;1:41:13.81",
        "pkb": "1:39:-2.79;1:40:-3.17;1:41:-3.60;1:42:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-20:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-20:0, ceramide; N-(2-hydroxyeicosanoyl)-4,8-sphingadienine; N-(2-hydroxyeicosanoyl)-sphinga-4,8-dienine; N-(2-hydroxyicosanoyl)-4,8-sphingadienine; N-(2-hydroxyicosanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 653.01,
        "deltagerr": 2.89,
        "formula": "C38H73NO4",
        "id": "cpd25274",
        "inchikey": "VEFFHOUFMFSQDR-VHDDQTJGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "4,8-sphingadienine-2-hydroxy-20:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:12.78;1:40:15.17;1:41:14.35;1:42:13.81",
        "pkb": "1:40:-2.79;1:41:-3.17;1:42:-3.60;1:43:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-21:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-21:0, ceramide; N-(2-hydroxyheneicosanoyl)-4,8-sphingadienine; N-(2-hydroxyheneicosanoyl)-sphinga-4,8-dienine; N-(2-hydroxyhenicosanoyl)-4,8-sphingadienine; N-(2-hydroxyhenicosanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8438"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 674.17,
        "deltagerr": 2.98,
        "formula": "C39H75NO4",
        "id": "cpd25275",
        "inchikey": "GCMHFZXSFGXOEE-GBHBHWIUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "4,8-sphingadienine-2-hydroxy-21:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:12.78;1:41:15.17;1:42:14.35;1:43:13.81",
        "pkb": "1:41:-2.79;1:42:-3.17;1:43:-3.60;1:44:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-22:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-22:0, ceramide; N-(2-hydroxydocosanoyl)-4,8-sphingadienine; N-(2-hydroxydocosanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 695.32,
        "deltagerr": 3.06,
        "formula": "C40H77NO4",
        "id": "cpd25276",
        "inchikey": "CDXFXTJQNXLRGQ-RYBCZLINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.0,
        "name": "4,8-sphingadienine-2-hydroxy-22:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.78;1:42:15.17;1:43:14.35;1:44:13.81",
        "pkb": "1:42:-2.79;1:43:-3.17;1:44:-3.60;1:45:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-23:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-23:0, ceramide; N-(2-hydroxytricosanoyl)-4,8-sphingadienine; N-(2-hydroxytricosanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 716.48,
        "deltagerr": 3.15,
        "formula": "C41H79NO4",
        "id": "cpd25277",
        "inchikey": "HDOAFAWPMSBHGT-NCEPXBPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "4,8-sphingadienine-2-hydroxy-23:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.78;1:43:15.17;1:44:14.35;1:45:13.81",
        "pkb": "1:43:-2.79;1:44:-3.17;1:45:-3.60;1:46:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-24:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-24:0, ceramide; N-(2-hydroxytetracosanoyl)-4,8-sphingadienine; N-(2-hydroxytetracosanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 737.64,
        "deltagerr": 3.24,
        "formula": "C42H81NO4",
        "id": "cpd25278",
        "inchikey": "LFXYMUVNQLVMDF-LSWBCFFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 663.0,
        "name": "4,8-sphingadienine-2-hydroxy-24:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.78;1:44:15.17;1:45:14.35;1:46:13.81",
        "pkb": "1:44:-2.79;1:45:-3.17;1:46:-3.60;1:47:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-25:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-25:0, ceramide; N-(2-hydroxypentacosanoyl)-4,8-sphingadienine; N-(2-hydroxypentacosanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 758.8,
        "deltagerr": 3.33,
        "formula": "C43H83NO4",
        "id": "cpd25279",
        "inchikey": "OSIOUSNLYOATQC-KQHSRQCRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 677.0,
        "name": "4,8-sphingadienine-2-hydroxy-25:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.78;1:45:15.17;1:46:14.35;1:47:13.81",
        "pkb": "1:45:-2.79;1:46:-3.17;1:47:-3.60;1:48:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8-sphingadienine-2-hydroxy-26:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8-sphingadienine-2-hydroxy-26:0, ceramide; N-(2-hydroxyhexacosanoyl)-4,8-sphingadienine; N-(2-hydroxyhexacosanoyl)-sphinga-4,8-dienine",
            "MetaCyc: CPD-8443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 779.96,
        "deltagerr": 3.42,
        "formula": "C44H85NO4",
        "id": "cpd25280",
        "inchikey": "ALFGKGZXMIJVQE-PHSQLSBUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.0,
        "name": "4,8-sphingadienine-2-hydroxy-26:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.78;1:46:15.17;1:47:14.35;1:48:13.81",
        "pkb": "1:46:-2.79;1:47:-3.17;1:48:-3.60;1:49:-5.48",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-octadecanoyl-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-octadecanoyl-4-hydroxysphinganine; N-octadecanoyl-phytosphingosine; phytosphingosine-18:0, ceramide",
            "MetaCyc: CPD-8446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 612.6,
        "deltagerr": 2.72,
        "formula": "C36H73NO4",
        "id": "cpd25281",
        "inchikey": "IEZRNEGTKRQRFV-LFBNJJMOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.0,
        "name": "N-octadecanoyl-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.26;1:38:15.12;1:39:14.44;1:41:16.72",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-1.04;1:41:-3.44",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyundecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxyundecanoyl)-4-hydroxysphinganine; N-(2-hydroxyundecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-11:0, ceramide",
            "MetaCyc: CPD-8447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 426.2,
        "deltagerr": 2.0,
        "formula": "C29H59NO5",
        "id": "cpd25282",
        "inchikey": "LFGWTSNJVUCYAA-SHDBXLOZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "N-(2-hydroxyundecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:13.42;1:31:15.42;1:32:14.85;1:33:14.10;1:34:12.70",
        "pkb": "1:31:-2.79;1:32:-3.17;1:33:-3.60;1:34:-3.44;1:35:-5.47",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxydodecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxydodecanoyl)-4-hydroxysphinganine; N-(2-hydroxydodecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-12:0, ceramide",
            "MetaCyc: CPD-8448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 447.36,
        "deltagerr": 2.09,
        "formula": "C30H61NO5",
        "id": "cpd25283",
        "inchikey": "JJAZXIBNMHUGFX-VKAIGLIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "N-(2-hydroxydodecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:13.42;1:32:15.42;1:33:14.85;1:34:14.10;1:35:12.70",
        "pkb": "1:32:-2.79;1:33:-3.17;1:34:-3.60;1:35:-3.44;1:36:-5.47",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxytridecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxytridecanoyl)-4-hydroxysphinganine; N-(2-hydroxytridecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-13:0, ceramide",
            "MetaCyc: CPD-8449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 468.52,
        "deltagerr": 2.18,
        "formula": "C31H63NO5",
        "id": "cpd25284",
        "inchikey": "YELIPOKKMDESCH-KKPBEDLQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "N-(2-hydroxytridecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:13.42;1:33:15.42;1:34:14.85;1:35:14.10;1:36:12.70",
        "pkb": "1:33:-2.79;1:34:-3.17;1:35:-3.60;1:36:-3.44;1:37:-5.47",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxytetradecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxytetradecanoyl)-4-hydroxysphinganine; N-(2-hydroxytetradecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-14:0, ceramide",
            "MetaCyc: CPD-8450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 489.68,
        "deltagerr": 2.27,
        "formula": "C32H65NO5",
        "id": "cpd25285",
        "inchikey": "WSGDXSYLEUNHJC-LRBNLHMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 543.0,
        "name": "N-(2-hydroxytetradecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:13.42;1:34:15.42;1:35:14.85;1:36:14.10;1:37:12.70",
        "pkb": "1:34:-2.79;1:35:-3.17;1:36:-3.60;1:37:-3.44;1:38:-5.47",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxypentadecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxypentadecanoyl)-4-hydroxysphinganine; N-(2-hydroxypentadecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-15:0, ceramide",
            "MetaCyc: CPD-8451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 510.84,
        "deltagerr": 2.36,
        "formula": "C33H67NO5",
        "id": "cpd25286",
        "inchikey": "GBZONYOEPVAVLC-PKCBJEQGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "N-(2-hydroxypentadecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:13.42;1:35:15.42;1:36:14.85;1:37:14.10;1:38:12.70",
        "pkb": "1:35:-2.79;1:36:-3.17;1:37:-3.60;1:38:-3.44;1:39:-5.47",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine; N-(2-hydroxyhexadecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-16:0, ceramide",
            "MetaCyc: CPD-8452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 532.0,
        "deltagerr": 2.45,
        "formula": "C34H69NO5",
        "id": "cpd25287",
        "inchikey": "RHIXBFQKTNYVCX-KHDKDNTOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:13.42;1:36:15.42;1:37:14.85;1:38:14.10;1:39:12.70",
        "pkb": "1:36:-2.79;1:37:-3.17;1:38:-3.60;1:39:-3.44;1:40:-5.47",
        "smiles": "CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine; N-(2-hydroxyoctadecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-18:0, ceramide",
            "MetaCyc: CPD-8453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 574.32,
        "deltagerr": 2.63,
        "formula": "C36H73NO5",
        "id": "cpd25288",
        "inchikey": "BBAFBDLICMHBNU-MFZOPHKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.0,
        "name": "N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.42;1:38:15.42;1:39:14.85;1:40:14.10;1:41:12.70",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-3.60;1:41:-3.44;1:42:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxynonadecanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxynonadecanoyl)-4-hydroxysphinganine; N-(2-hydroxynonadecanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-19:0, ceramide",
            "MetaCyc: CPD-8454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 595.47,
        "deltagerr": 2.72,
        "formula": "C37H75NO5",
        "id": "cpd25289",
        "inchikey": "BMTREWGCAFXASG-ADYMWVAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 613.0,
        "name": "N-(2-hydroxynonadecanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:13.42;1:39:15.42;1:40:14.85;1:41:14.10;1:42:12.70",
        "pkb": "1:39:-2.79;1:40:-3.17;1:41:-3.60;1:42:-3.44;1:43:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyicosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxyicosanoyl)-4-hydroxysphinganine; N-(2-hydroxyicosanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-20:0, ceramide",
            "MetaCyc: CPD-8455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 616.63,
        "deltagerr": 2.81,
        "formula": "C38H77NO5",
        "id": "cpd25290",
        "inchikey": "RYCCNLKFNBMCIU-FXKDJHKMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.0,
        "name": "N-(2-hydroxyicosanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:13.42;1:40:15.42;1:41:14.85;1:42:14.10;1:43:12.70",
        "pkb": "1:40:-2.79;1:41:-3.17;1:42:-3.60;1:43:-3.44;1:44:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxydocosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxydocosanoyl)-4-hydroxysphinganine; N-(2-hydroxydocosanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-22:0, ceramide",
            "MetaCyc: CPD-8456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 658.95,
        "deltagerr": 2.99,
        "formula": "C40H81NO5",
        "id": "cpd25291",
        "inchikey": "XJDLBNONNWFVMN-JTSUEBPGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 655.0,
        "name": "N-(2-hydroxydocosanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.42;1:42:15.42;1:43:14.85;1:44:14.10;1:45:12.70",
        "pkb": "1:42:-2.79;1:43:-3.17;1:44:-3.60;1:45:-3.44;1:46:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxytricosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxytricosanoyl)-4-hydroxysphinganine; N-(2-hydroxytricosanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-23:0, ceramide",
            "MetaCyc: CPD-8457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 680.11,
        "deltagerr": 3.08,
        "formula": "C41H83NO5",
        "id": "cpd25292",
        "inchikey": "LXCDJSOYWPJYDC-JBIFUTELSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 669.0,
        "name": "N-(2-hydroxytricosanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:13.42;1:43:15.42;1:44:14.85;1:45:14.10;1:46:12.70",
        "pkb": "1:43:-2.79;1:44:-3.17;1:45:-3.60;1:46:-3.44;1:47:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxytetracosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxytetracosanoyl)-4-hydroxysphinganine; N-(2-hydroxytetracosanoyl)-phytosphingosine; ceramide C (C24); ceramide-3 (C24); phytosphingosine-2-hydroxy-24:0, ceramide",
            "MetaCyc: CPD-8458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 701.27,
        "deltagerr": 3.18,
        "formula": "C42H85NO5",
        "id": "cpd25293",
        "inchikey": "ZFUXWVVVWGWGPQ-XRFUAQTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 683.0,
        "name": "N-(2-hydroxytetracosanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:13.42;1:44:15.42;1:45:14.85;1:46:14.10;1:47:12.70",
        "pkb": "1:44:-2.79;1:45:-3.17;1:46:-3.60;1:47:-3.44;1:48:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxypentacosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxypentacosanoyl)-4-hydroxysphinganine; N-(2-hydroxypentacosanoyl)-phytosphingosine; phytosphingosine-2-hydroxy-25:0, ceramide",
            "MetaCyc: CPD-8459"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 722.43,
        "deltagerr": 3.27,
        "formula": "C43H87NO5",
        "id": "cpd25294",
        "inchikey": "YADUGDLSXPPFIP-DGJMNPOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 697.0,
        "name": "N-(2-hydroxypentacosanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:13.42;1:45:15.42;1:46:14.85;1:47:14.10;1:48:12.70",
        "pkb": "1:45:-2.79;1:46:-3.17;1:47:-3.60;1:48:-3.44;1:49:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyhexacosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxyhexacosanoyl)-4-hydroxysphinganine; N-(2-hydroxyhexacosanoyl)-phytosphingosine; Phytosphingosine-2-hydroxy-26:0, ceramide",
            "MetaCyc: CPD-8460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 743.58,
        "deltagerr": 3.36,
        "formula": "C44H89NO5",
        "id": "cpd25295",
        "inchikey": "XNLFLZXNXQVPII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 711.0,
        "name": "N-(2-hydroxyhexacosanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:13.42;1:46:15.42;1:47:14.85;1:48:14.10;1:49:12.70",
        "pkb": "1:46:-2.79;1:47:-3.17;1:48:-3.60;1:49:-3.44;1:50:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "geddate",
        "abstract_compound": null,
        "aliases": [
            "Name: geddate; geddic acid; tetratriacontanoate; tetratriacontanoic acid",
            "MetaCyc: CPD-8461"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 621.01,
        "deltagerr": 2.92,
        "formula": "C34H67O2",
        "id": "cpd25296",
        "inchikey": "UTGPYHWDXYRYGT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "geddate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dotriacontanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: dotriacontanoate; dotriacontanoic acid; lacceric acid; lacceroate; lacceroic acid",
            "MetaCyc: CPD-8463"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 578.69,
        "deltagerr": 2.74,
        "formula": "C32H63O2",
        "id": "cpd25297",
        "inchikey": "ICAIHSUWWZJGHD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "dotriacontanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-octacosenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-octacosenal",
            "MetaCyc: CPD-8464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 554.54,
        "deltagerr": 2.4,
        "formula": "C28H54O",
        "id": "cpd25298",
        "inchikey": "OQRCYPXTYUJJMF-MDZDMXLPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.0,
        "name": "19-octacosenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:17.93",
        "pkb": "1:29:-6.94",
        "smiles": "CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19,22-octacosadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: 19,22-octacosadienal",
            "MetaCyc: CPD-8465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 553.55,
        "deltagerr": 2.41,
        "formula": "C28H52O",
        "id": "cpd25299",
        "inchikey": "AGQBZPJPEQRIHW-AVQMFFATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "19,22-octacosadienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:17.93",
        "pkb": "1:29:-6.94",
        "smiles": "CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17,20-hexacosadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: 17,20-hexacosadienal",
            "MetaCyc: CPD-8466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 511.24,
        "deltagerr": 2.23,
        "formula": "C26H48O",
        "id": "cpd25300",
        "inchikey": "STSXTQXWFWDBEQ-AVQMFFATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "17,20-hexacosadienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:17.93",
        "pkb": "1:27:-6.94",
        "smiles": "CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-triacontenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-triacontenal",
            "MetaCyc: CPD-8467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 596.86,
        "deltagerr": 2.58,
        "formula": "C30H58O",
        "id": "cpd25301",
        "inchikey": "KDSXSDHBGOTNAR-CCEZHUSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "16-triacontenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:17.93",
        "pkb": "1:31:-6.94",
        "smiles": "CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16,19-octacosadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: 16,19-octacosadienal",
            "MetaCyc: CPD-8468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 553.55,
        "deltagerr": 2.41,
        "formula": "C28H52O",
        "id": "cpd25302",
        "inchikey": "RRJPYCAXZIJEGI-OKLKQMLOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "16,19-octacosadienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:17.93",
        "pkb": "1:29:-6.94",
        "smiles": "CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxytridecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxytridecanoate; 2-hydroxytridecanoic acid",
            "MetaCyc: CPD-8469"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 138.33,
        "deltagerr": 0.9,
        "formula": "C13H25O3",
        "id": "cpd25303",
        "inchikey": "KCEUZVYQPROALO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "2-hydroxytridecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.28;1:15:4.26",
        "pkb": "1:14:-3.80",
        "smiles": "CCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxytricosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxytricosanoate; 2-hydroxytricosanoic acid",
            "MetaCyc: CPD-8470"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 349.91,
        "deltagerr": 1.82,
        "formula": "C23H45O3",
        "id": "cpd25304",
        "inchikey": "JZWLIRVAYJRWLN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "2-hydroxytricosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:14.28;1:26:4.26",
        "pkb": "1:24:-3.80",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxypentadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxypentadecanoate; 2-hydroxypentadecanoic acid",
            "MetaCyc: CPD-8473"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 180.65,
        "deltagerr": 1.09,
        "formula": "C15H29O3",
        "id": "cpd25305",
        "inchikey": "NKASEPJANRVKDD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "2-hydroxypentadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.28;1:17:4.26",
        "pkb": "1:16:-3.80",
        "smiles": "CCCCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxypentacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxypentacosanoate; 2-hydroxypentacosanoic acid",
            "MetaCyc: CPD-8474"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 392.23,
        "deltagerr": 2.0,
        "formula": "C25H49O3",
        "id": "cpd25306",
        "inchikey": "CUSDWPFQTXVFJL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "2-hydroxypentacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:14.28;1:28:4.26",
        "pkb": "1:26:-3.80",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyhexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyhexadecanoate; 2-hydroxyhexadecanoic acid; 2-hydroxypalmitate; 2-hydroxypalmitic acid",
            "MetaCyc: CPD-8475"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 201.8,
        "deltagerr": 1.18,
        "formula": "C16H31O3",
        "id": "cpd25307",
        "inchikey": "JGHSBPIZNUXPLA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "2-hydroxyhexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.28;1:18:4.26",
        "pkb": "1:17:-3.80",
        "smiles": "CCCCCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,9-linoleate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z)-octadecadi-6,9-enoate; (6Z,9Z)-octadecadienoate; (6Z,9Z)-octadecadienoic acid; 6,9-linoleate; 6,9-linoleic acid; 6Z,9Z-octadecadienoate; 6Z,9Z-octadecadienoic acid; isolinoleate; isolinoleic acid; octadeca-6,9-dienoate; octadeca-6,9-dienoic acid",
            "MetaCyc: CPD-8478"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 280.5,
        "deltagerr": 1.45,
        "formula": "C18H31O2",
        "id": "cpd25308",
        "inchikey": "ZMKDEQUXYDZSNN-UTJQPWESSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "6,9-linoleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.92",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\C/C=C\\CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-anthraquinonecarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-anthraquinonecarboxylic acid; 2-carboxyanthraquinone; 2-carboxyl-9,10-anthraquinone; anthraquinone-2-carboxylate; beta-anthraquinonecarboxylic acid",
            "MetaCyc: CPD-8479"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.41,
        "deltagerr": 3.41,
        "formula": "C15H7O4",
        "id": "cpd25309",
        "inchikey": "ASDLSKCKYGVMAI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "2-anthraquinonecarboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:3.60",
        "pkb": "1:16:-8.17;1:17:-7.34",
        "smiles": "O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-[(carboxymethyl)amino]-8-oxo-octanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-[(carboxymethyl)amino]-8-oxo-octanoic acid; suberyl glycine",
            "MetaCyc: CPD-8484"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -42.77,
        "deltagerr": 0.67,
        "formula": "C10H15NO5",
        "id": "cpd25310",
        "inchikey": "HXATVKDSYDWTCX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.0,
        "name": "8-[(carboxymethyl)amino]-8-oxo-octanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.74;1:13:4.61;1:15:3.91",
        "pkb": "1:12:-1.68",
        "smiles": "O=C([O-])CCCCCCC(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-4-methoxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-4-methoxybenzaldehyde; 3-Hydroxy-p-anisaldehyde; Isovanilline; isovanillin",
            "MetaCyc: CPD-8489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.87,
        "deltagerr": 1.1,
        "formula": "C8H8O3",
        "id": "cpd25311",
        "inchikey": "JVTZFYYHCGSXJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "3-Hydroxy-4-methoxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.39",
        "pkb": "1:9:-7.14;1:10:-5.13;1:11:-4.90",
        "smiles": "COc1ccc(C=O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-heptacosene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-heptacosene-2-one",
            "MetaCyc: CPD-8492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 531.99,
        "deltagerr": 2.25,
        "formula": "C27H52O",
        "id": "cpd25312",
        "inchikey": "MKBSIEWBLINFOS-OCOZRVBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "4-heptacosene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:16.41",
        "pkb": "1:28:-7.36",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC/C=C/CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nonacosene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nonacosene-2-one",
            "MetaCyc: CPD-8493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 574.31,
        "deltagerr": 2.44,
        "formula": "C29H56O",
        "id": "cpd25313",
        "inchikey": "HDRJGTJDEUIPPK-CYYJNZCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "4-nonacosene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:16.41",
        "pkb": "1:30:-7.36",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-pentacosene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-pentacosene-2-one",
            "MetaCyc: CPD-8494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 489.68,
        "deltagerr": 2.07,
        "formula": "C25H48O",
        "id": "cpd25314",
        "inchikey": "PFMLYZOKWAYIBG-GHVJWSGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "4-pentacosene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:16.41",
        "pkb": "1:26:-7.36",
        "smiles": "CCCCCCCCCCCCCCCCCCCC/C=C/CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hentriacotene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hentriacotene-2-one",
            "MetaCyc: CPD-8495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 616.63,
        "deltagerr": 2.62,
        "formula": "C31H60O",
        "id": "cpd25315",
        "inchikey": "MFOXXIXJPXEQEN-CYYJNZCTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "6-hentriacotene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:32:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-nonacosene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-nonacosene-2-one",
            "MetaCyc: CPD-8496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 574.31,
        "deltagerr": 2.44,
        "formula": "C29H56O",
        "id": "cpd25316",
        "inchikey": "RTIHXHFJDSPQDB-OCOZRVBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "6-nonacosene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:30:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hentriacotene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-hentriacotene-2-one",
            "MetaCyc: CPD-8497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 616.63,
        "deltagerr": 2.62,
        "formula": "C31H60O",
        "id": "cpd25317",
        "inchikey": "OKLRTFWIXZQBRC-WCWDXBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "9-hentriacotene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:32:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-heptacosene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-heptacosene-2-one",
            "MetaCyc: CPD-8498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 531.99,
        "deltagerr": 2.25,
        "formula": "C27H52O",
        "id": "cpd25318",
        "inchikey": "RWUSFMFMOOOEOT-FMQUCBEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.0,
        "name": "9-heptacosene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:28:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCC/C=C/CCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-nonacosene-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-nonacosene-2-one",
            "MetaCyc: CPD-8499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 574.31,
        "deltagerr": 2.44,
        "formula": "C29H56O",
        "id": "cpd25319",
        "inchikey": "HCCNNQOYHKAATG-QURGRASLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "9-nonacosene-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:30:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-triacontanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-triacontanone; triaconta-2-one",
            "MetaCyc: CPD-8503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 596.46,
        "deltagerr": 2.55,
        "formula": "C30H60O",
        "id": "cpd25320",
        "inchikey": "ISKFXOKNNWWGBM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "2-triacontanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:31:-7.27",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(24Z)-24-Ethyl-5a-cholest-24(28)-en-3b-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (24Z)-24-Ethyl-5a-cholest-24(28)-en-3b-ol; (3b,5a,24Z)-stigmast-24(28)-en-3-ol; 24(Z)-Ethylidene-5a-cholestan-3b-ol; 5a-Isofucostan-3b-ol; isofucostanol",
            "MetaCyc: CPD-8507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.42,
        "deltagerr": 7.23,
        "formula": "C29H50O",
        "id": "cpd25321",
        "inchikey": "CQSRUKJFZKVYCY-IYGRKUFDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "(24Z)-24-Ethyl-5a-cholest-24(28)-en-3b-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:30:18.30",
        "pkb": "1:30:-1.36",
        "smiles": "C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hexadecanoyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadecanoyl-sn-glycerol; 1-monohexadecanoylglycerol; 1-monopalmitin; 1-palmitoyl-sn-glycerol; 2,3-dihydroxypropyl hexadecanoate; 2,3-dihydroxypropyl palmitate; alpha-monopalmitin; glycerol 1-monohexadecanoate; glycerol 1-palmitate; glycerol palmitate; glyceryl monopalmitate; hexadecanoic acid, 2,3-bishydroxy propyl ester; monopalmitin-1-glyceride; palmitic acid alpha-monoglyceride",
            "ChlamyCyc: CPD-8508",
            "MetaCyc: CPD-8508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.95,
        "deltagerr": 1.5,
        "formula": "C19H38O4",
        "id": "cpd25322",
        "inchikey": "QHZLMUACJMDIAE-SFHVURJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "1-hexadecanoyl-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.56;1:21:13.62",
        "pkb": "1:20:-2.97;1:21:-3.38;1:22:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cetane",
        "abstract_compound": null,
        "aliases": [
            "Name: cetane; hexadecane; n-cetane; n-hexadecane",
            "MetaCyc: CPD-8509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 349.4,
        "deltagerr": 1.37,
        "formula": "C16H34",
        "id": "cpd25323",
        "inchikey": "DCAYPVUWAIABOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "cetane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nonacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: nonacosanoate; nonacosanoic acid",
            "MetaCyc: CPD-8510"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 515.22,
        "deltagerr": 2.46,
        "formula": "C29H57O2",
        "id": "cpd25324",
        "inchikey": "IHEJEKZAKSNRLY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "nonacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-29:0 fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-29:0 fatty acid; 2-hydroxy-nonacosanoate; 2-hydroxynonacosanoate",
            "MetaCyc: CPD-8511"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 476.87,
        "deltagerr": 2.37,
        "formula": "C29H57O3",
        "id": "cpd25325",
        "inchikey": "YHMOKJUCCUSAKW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.0,
        "name": "2-hydroxy-29:0 fatty acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:14.28;1:31:4.26",
        "pkb": "1:30:-3.80",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-tritriacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-tritriacontanol; n-tritriacontanol; tritriacontanol",
            "MetaCyc: CPD-8512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 671.69,
        "deltagerr": 2.89,
        "formula": "C33H68O",
        "id": "cpd25326",
        "inchikey": "ZERSFCCIRKUIFX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "1-tritriacontanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:16.84",
        "pkb": "1:34:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ceromelissic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: ceromelissic acid; psyllic acid; tritriacontanoate; tritriacontanoic acid",
            "MetaCyc: CPD-8513"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 599.85,
        "deltagerr": 2.83,
        "formula": "C33H65O2",
        "id": "cpd25327",
        "inchikey": "HQRWEDFDJHDPJC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "ceromelissic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:4.95",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-triacontane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-triacontane; triacontane",
            "MetaCyc: CPD-8514"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 645.63,
        "deltagerr": 2.64,
        "formula": "C30H62",
        "id": "cpd25328",
        "inchikey": "JXTPJDDICSTXJX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "n-triacontane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-pentadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-pentadecane; 3-methylpentadecane",
            "MetaCyc: CPD-8515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 349.94,
        "deltagerr": 1.33,
        "formula": "C16H34",
        "id": "cpd25329",
        "inchikey": "FWXKCXJPHSAYMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "3-methyl-pentadecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCC(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-pentatriacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-pentatriacontanol; n-pentatriacontanol",
            "MetaCyc: CPD-8516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 714.01,
        "deltagerr": 3.07,
        "formula": "C35H72O",
        "id": "cpd25330",
        "inchikey": "KOZAWTKVXJYUKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "1-pentatriacontanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:16.84",
        "pkb": "1:36:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-nonacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-nonacosanol; nonacosanol",
            "MetaCyc: CPD-8517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 587.06,
        "deltagerr": 2.52,
        "formula": "C29H60O",
        "id": "cpd25331",
        "inchikey": "PKBSGDQYUYBUDY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "1-nonacosanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:16.84",
        "pkb": "1:30:-1.99",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-nonacosanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-nonacosanone; nonacosan-15-one",
            "MetaCyc: CPD-8518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 575.3,
        "deltagerr": 2.46,
        "formula": "C29H58O",
        "id": "cpd25332",
        "inchikey": "FVKQALGTGOKSSK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "15-nonacosanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:30:-7.35",
        "smiles": "CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA containing a base with lesion",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA containing a base with lesion",
            "EcoCyc: CPD-8521",
            "MetaCyc: CPD-8521"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O14P3R4",
        "id": "cpd25333",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA containing a base with lesion",
        "notes": [
            "GC"
        ],
        "pka": "1:11:3.04;1:16:2.48;1:17:1.75",
        "pkb": "1:19:-3.83;1:20:-4.43",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](*)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "corresponding carbamoyl amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: corresponding carbamoyl amino acid; phenylureidoacetate; phenylureidoacetic acid",
            "EcoCyc: CPD-8524",
            "MetaCyc: CPD-8524"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.88,
        "deltagerr": 1.24,
        "formula": "C9H9N2O3",
        "id": "cpd25334",
        "inchikey": "GIOUOHDKHHZWIQ-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "corresponding carbamoyl amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.93;1:12:3.75",
        "pkb": "1:14:-2.84",
        "smiles": "NC(=O)N[C@@H](C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-D-glucuronosyl-N2-,6-disulo-beta-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-D-glucosyluronate-N2-,6-disulo-beta-D-glucosamine; 3-D-glucuronosyl-N2-,6-disulo-beta-D-glucosamine",
            "MetaCyc: CPD-8530"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -606.23,
        "deltagerr": 3.13,
        "formula": "C12H18NO17S2",
        "id": "cpd25335",
        "inchikey": "CRPMVGCTWVCEFA-ORQOFBDUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.0,
        "name": "3-D-glucuronosyl-N2-,6-disulo-beta-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.49;1:13:8.66;1:16:13.33;1:17:12.39;1:18:3.02;1:20:11.61;1:21:-1.42;1:24:-2.31",
        "pkb": "1:16:-3.73;1:17:-3.95;1:20:-4.24",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AP site removed from DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: AP site removed from DNA",
            "EcoCyc: CPD-8532",
            "MetaCyc: CPD-8532"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25336",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "AP site removed from DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AP site on DNA created by glycosylase in repair process",
        "abstract_compound": null,
        "aliases": [
            "Name: AP site on DNA created by glycosylase in repair process",
            "MetaCyc: CPD-8533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25337",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "AP site on DNA created by glycosylase in repair process",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA without lesion",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA without lesion",
            "BrachyCyc: CPD-8534",
            "EcoCyc: CPD-8534",
            "MetaCyc: CPD-8534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA without lesion",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8536",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8536",
            "MetaCyc: CPD-8536"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H32N5O18P2R2",
        "id": "cpd25339",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8536",
        "notes": [
            "GC"
        ],
        "pka": "1:27:10.99;1:32:13.93;1:33:12.13;1:34:12.75;1:36:2.93;1:41:2.37",
        "pkb": "1:25:6.83;1:26:3.74;1:32:-3.68;1:33:-3.95;1:34:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]C3C=C[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8539",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-N-3-carboxypropyl-uridine47-tRNAPhe",
            "MetaCyc: 3-N-3-carboxypropyl-uridine47-tRNAPhe; CPD-8539"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N3O14P2R2",
        "id": "cpd25340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8539",
        "notes": [
            "GC"
        ],
        "pka": "1:18:12.73;1:20:1.53;1:22:3.01;1:26:2.44",
        "pkb": "1:14:9.09;1:17:-4.74;1:18:-3.81;1:29:-4.11",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)n(CC[C@H]([NH3+])C(=O)[O-])c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8540",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: CPD-8540",
            "ChlamyCyc: CPD-8540",
            "MetaCyc: CPD-8540",
            "RiceCyc: CPD-8540",
            "SorghumCyc: CPD-8540"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd25341",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8540",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.03;1:8:13.22;1:9:14.42;1:10:12.25",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.92;1:11:-4.06;1:12:-4.86",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8541",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8541",
            "AraCyc: CPD-8541",
            "CornCyc: CPD-8541",
            "MetaCyc: CPD-8541",
            "PoplarCyc: CPD-8541",
            "SoyCyc: CPD-8541"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N3O7R2",
        "id": "cpd25342",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8541",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.09;1:15:11.05;1:17:14.89;1:20:12.99;1:21:14.22",
        "pkb": "1:13:6.93;1:17:-2.98;1:18:-1.52;1:19:-2.84;1:20:-3.63;1:21:-3.50",
        "smiles": "*[NH2+][C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine",
            "MetaCyc: CPD-8545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.21,
        "deltagerr": 1.02,
        "formula": "C17H30N2O13",
        "id": "cpd25343",
        "inchikey": "XDMCWZFLLGVIID-GYLMZYTBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.0,
        "name": "D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:11.89;1:20:15.03;1:23:13.45;1:24:12.95;1:25:14.43;1:26:12.41;1:27:1.66",
        "pkb": "1:18:8.82;1:20:-2.98;1:23:-3.65;1:24:-3.64;1:25:-3.68;1:26:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C(=O)[O-])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8548",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8548",
            "ChlamyCyc: CPD-8548",
            "MetaCyc: CPD-8548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O5R",
        "id": "cpd25344",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8548",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.71;1:7:14.87;1:8:13.60;1:9:11.32",
        "pkb": "1:6:-3.65;1:7:-3.66;1:8:-3.94;1:9:-4.38;1:10:-4.30",
        "smiles": "*C1OC(O)[C@@H](O)[C@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8549",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8549",
            "ChlamyCyc: CPD-8549",
            "MetaCyc: CPD-8549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O5R",
        "id": "cpd25345",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8549",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.07;1:7:14.60;1:8:11.63",
        "pkb": "1:6:-3.66;1:7:-3.71;1:8:-4.26;1:9:-7.41",
        "smiles": "*C1OC(=O)[C@@H](O)[C@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8550",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8550",
            "BrachyCyc: CPD-8550",
            "EcoCyc: CPD-8550",
            "MaizeCyc: CPD-8550",
            "MetaCyc: CPD-8550",
            "RiceCyc: CPD-8550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4NO2R3",
        "id": "cpd25346",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8550",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.55",
        "pkb": "1:4:11.65",
        "smiles": "*[NH2+]C(*)C(*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8572",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8572",
            "MetaCyc: CPD-8572"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17N2O6R3",
        "id": "cpd25347",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8572",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.78;1:13:14.88;1:14:12.90;1:15:14.20",
        "pkb": "1:10:7.49;1:11:8.22;1:13:-2.98;1:14:-3.63;1:15:-3.51;1:16:-8.20;1:17:-6.14",
        "smiles": "*[NH2+][C@H](C(*)=O)C(*)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8573",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-8573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd25348",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "m7G(5')pppm6Am",
        "abstract_compound": null,
        "aliases": [
            "Name: m7G(5')pppm6Am; mRNA containing an N6,2'-O-dimethyladenosine cap",
            "AraCyc: CPD-8629",
            "BrachyCyc: CPD-8629",
            "ChlamyCyc: CPD-8629",
            "CornCyc: CPD-8629",
            "MetaCyc: CPD-8629"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -683.01,
        "deltagerr": 5.49,
        "formula": "C23H31N10O17P3",
        "id": "cpd25367",
        "inchikey": "JKXBDMASZFWFPA-ATLXHDSDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 814.0,
        "name": "m7G(5')pppm6Am",
        "notes": [
            "GC"
        ],
        "pka": "1:30:8.76;1:36:12.59;1:38:3.34;1:41:1.64;1:42:0.90",
        "pkb": "1:26:4.79;1:27:-7.54;1:28:-1.09;1:36:-3.85",
        "smiles": "CNc1ncnc2c1ncn2C1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3c[n+](C)c4c(=O)[nH]c(N)nc43)C(O)C2O)[C@@H](O)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8630",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8630",
            "BrachyCyc: CPD-8630",
            "ChlamyCyc: CPD-8630",
            "MaizeCyc: CPD-8630",
            "MetaCyc: CPD-8630",
            "PoplarCyc: CPD-8630"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O12P3R2",
        "id": "cpd25368",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8630",
        "notes": [
            "GC"
        ],
        "pka": "1:2:3.20;1:4:7.43;1:7:1.77;1:17:13.05;1:22:5.09",
        "pkb": "1:12:-4.15;1:17:-3.67",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](OP(*)(=O)[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8631",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: CPD-8631",
            "ChlamyCyc: CPD-8631",
            "MaizeCyc: CPD-8631",
            "MetaCyc: CPD-8631",
            "PoplarCyc: CPD-8631"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34N5O29P5R3",
        "id": "cpd25369",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8631",
        "notes": [
            "GC"
        ],
        "pka": "1:29:10.16;1:35:13.98;1:36:12.46;1:39:2.07;1:41:1.57;1:43:2.72;1:45:3.38;1:47:0.81",
        "pkb": "1:35:-3.67;1:36:-3.85",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])O[C@H]2[C@@H](O)[C@H](*)O[C@@H]2COP(=O)([O-])O[C@H]2[C@@H](O)[C@H](*)O[C@@H]2COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "naringenin chalcone 4'-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside; naringenin chalcone 4'-O-glucoside; tetrahydroxychalcone 4'-O-glucoside",
            "MetaCyc: CPD-8632",
            "PlantCyc: CPD-8632"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.81,
        "deltagerr": 3.35,
        "formula": "C21H21O10",
        "id": "cpd25370",
        "inchikey": "ZYUSTWOCCKABCY-JSYAWONVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "naringenin chalcone 4'-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.03;1:23:9.10;1:25:8.15;1:26:6.90;1:27:13.20;1:28:14.42;1:29:12.20",
        "pkb": "1:22:-2.98;1:23:-6.35;1:25:-6.67;1:26:-6.67;1:27:-3.65;1:28:-3.68;1:29:-3.95;1:31:-4.40",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)c1c([O-])cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentahydroxychalcone 4'-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside; pentahydroxychalcone 4'-O-glucoside",
            "MetaCyc: CPD-8633",
            "PlantCyc: CPD-8633"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -160.05,
        "deltagerr": 3.7,
        "formula": "C21H21O11",
        "id": "cpd25371",
        "inchikey": "GZTXEEPKLNRIEL-LYXDKPSQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.0,
        "name": "pentahydroxychalcone 4'-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.03;1:23:9.07;1:25:12.01;1:26:8.15;1:27:6.90;1:28:13.27;1:29:14.42;1:30:12.58",
        "pkb": "1:22:-2.98;1:23:-6.68;1:25:-6.30;1:26:-6.67;1:27:-6.67;1:28:-3.65;1:29:-3.68;1:30:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)c1c([O-])cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8649",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8649",
            "MetaCyc: CPD-8649"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10NO2R2",
        "id": "cpd25372",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8649",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.79",
        "pkb": "1:7:7.61;1:8:-6.86;1:9:-7.69",
        "smiles": "*[NH2+][C@@H](CCCC=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-coumaroyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-(4-coumaroyl)-beta-D-glucose; 1-O-(4-coumaroyl)-beta-D-glucoside; 1-O-(4-hydroxycinnamoyl)-beta-D-glucose; 1-O-coumaroyl-beta-D-glucose; 1-O-coumaroyl-beta-D-glucoside",
            "MetaCyc: CPD-8674",
            "PlantCyc: CPD-8674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.54,
        "deltagerr": 1.0,
        "formula": "C15H18O8",
        "id": "cpd25373",
        "inchikey": "DSNCQKUYZOSARM-QVLXMGEUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "1-O-coumaroyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.03;1:17:9.40;1:19:13.19;1:20:14.42;1:21:12.20",
        "pkb": "1:16:-2.98;1:17:-5.95;1:18:-6.92;1:19:-3.65;1:20:-3.68;1:21:-3.96;1:22:-4.39",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-coumaroylamaranthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaroylamaranthin; celosianin I",
            "MetaCyc: CPD-8675",
            "PlantCyc: CPD-8675"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -280.55,
        "deltagerr": 3.35,
        "formula": "C39H38N2O21",
        "id": "cpd25374",
        "inchikey": "VYAFZESLHLWKCS-QBXHKHJLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 872.0,
        "name": "4-coumaroylamaranthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:18.75;1:31:19.71;1:43:9.45;1:44:8.41;1:50:4.82;1:52:3.55;1:55:2.30;1:56:2.94",
        "pkb": "1:43:-5.95;1:44:-5.27",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1O[C@H]1[C@H](Oc2cc3c(cc2O)/[N+](=C/C=C2/C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C2)[C@H](C(=O)[O-])C3)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-3,4,4-trimethyl-delta2-pimelyl-CoA-delta-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-3,4,4-trimethyl-delta2-pimeloyl-CoA-delta-lactone; 5-hydroxy-3,4,4-trimethyl-delta2-pimelyl-CoA-delta-lactone; [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA",
            "MetaCyc: CPD-868",
            "RiceCyc: CPD-868",
            "SorghumCyc: CPD-868"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -831.89,
        "deltagerr": 3.86,
        "formula": "C31H44N7O19P3S",
        "id": "cpd25375",
        "inchikey": "QVDBPCIECHFDHZ-REMLWJLGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.0,
        "name": "5-hydroxy-3,4,4-trimethyl-delta2-pimelyl-CoA-delta-lactone",
        "notes": [
            "GC"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06;1:42:-3.87",
        "smiles": "CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)([O-])[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-EOD",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-EOD; 9,10-epoxy-10,12Z-octadecadienoate; 9,10-epoxy-10,12Z-octadecadienoic acid",
            "MetaCyc: CPD-8681",
            "PlantCyc: CPD-8681"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 224.65,
        "deltagerr": 1.73,
        "formula": "C18H29O3",
        "id": "cpd25376",
        "inchikey": "LVVCDOSOKGYQFY-XCRWTIQCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "9,10-EOD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.68",
        "pkb": "1:21:-4.87",
        "smiles": "CCCCC/C=C\\C=C1/OC1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-oxo-9-hydroxy-12Z-octadecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (12Z)-9-hydroxy-10-oxo-octadec-12-enoate; (12Z)-9-hydroxy-10-oxo-octadec-12-enoic acid; 10-oxo-9-hydroxy-12Z-octadecenoic acid; 9-alpha-ketol (linoleic acid); 9-hydroxy-10-oxo-12-octadecenoate; 9-hydroxy-10-oxo-12-octadecenoic acid; alpha-ketol",
            "MetaCyc: CPD-8683",
            "PlantCyc: CPD-8683"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 193.96,
        "deltagerr": 1.27,
        "formula": "C18H31O4",
        "id": "cpd25377",
        "inchikey": "KUSHOISAFGTTRU-YFHOEESVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "10-oxo-9-hydroxy-12Z-octadecenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.87;1:20:13.40;1:21:4.68",
        "pkb": "1:19:-8.02;1:20:-3.50",
        "smiles": "CCCCC/C=C\\CC(=O)C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z)-nonenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-3-nonenal; (3Z)-nonenal",
            "CornCyc: CPD-8684",
            "MetaCyc: CPD-8684",
            "PlantCyc: CPD-8684",
            "RiceCyc: CPD-8684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.53,
        "deltagerr": 0.72,
        "formula": "C9H16O",
        "id": "cpd25378",
        "inchikey": "YXEAENVLZOODMT-SREVYHEPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "(3Z)-nonenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.12",
        "pkb": "1:10:-7.04",
        "smiles": "CCCCC/C=C\\CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crocetin di-beta-D-neapolitanose ester",
        "abstract_compound": null,
        "aliases": [
            "Name: crocetin di-beta-D-neapolitanose ester; crocetin dineapolitanose ester",
            "MetaCyc: CPD-8687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.63,
        "deltagerr": 4.12,
        "formula": "C56H84O34",
        "id": "cpd25379",
        "inchikey": "DVFYCWHFXBGIOE-DXQMVXQGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1300.0,
        "name": "crocetin di-beta-D-neapolitanose ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:69:14.27;1:70:13.77;1:71:12.65;1:72:13.30;1:73:12.08;1:74:12.37;1:75:11.68;1:76:12.95",
        "pkb": "1:69:-3.68;1:70:-3.68;1:71:-3.69;1:72:-3.69;1:73:-3.95;1:74:-3.95;1:75:-3.95;1:76:-3.95",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crocetin (beta-D-neapolitanose)-(beta-D-gentiobiosyl) ester",
        "abstract_compound": null,
        "aliases": [
            "Name: crocetin (beta-D-neapolitanose)-(beta-D-gentiobiosyl) ester; crocetin neapolitanose gentiobiosyl ester",
            "MetaCyc: CPD-8688"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -99.09,
        "deltagerr": 3.84,
        "formula": "C50H74O29",
        "id": "cpd25380",
        "inchikey": "KDMXTQFDDQQZKA-MMWWSJEESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1138.0,
        "name": "crocetin (beta-D-neapolitanose)-(beta-D-gentiobiosyl) ester",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:59:14.40;1:61:13.95;1:62:13.56;1:63:13.10;1:64:12.71;1:65:12.40;1:66:12.08;1:67:11.67",
        "pkb": "1:59:-3.68;1:61:-3.68;1:62:-3.68;1:63:-3.69;1:64:-3.95;1:65:-3.95;1:66:-3.95;1:67:-3.96",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crocetin neapolitanose glucosyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: crocetin neapolitanose glucosyl ester",
            "MetaCyc: CPD-8689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.4,
        "deltagerr": 3.58,
        "formula": "C44H64O24",
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        "inchikey": "OVQBONBGPBDMOG-RWMMUAAJSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 976.0,
        "name": "crocetin neapolitanose glucosyl ester",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:51:13.45;1:52:14.58;1:53:14.15;1:54:13.81;1:55:12.93;1:56:12.54;1:57:12.18;1:58:11.75",
        "pkb": "1:51:-3.65;1:52:-3.68;1:53:-3.68;1:54:-3.68;1:55:-3.69;1:56:-3.95;1:57:-3.95;1:58:-3.96",
        "smiles": "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta2,5-3,4,4-trimethylpimelyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: delta2,5-3,4,4-trimethylpimeloyl-CoA; delta2,5-3,4,4-trimethylpimelyl-CoA",
            "MetaCyc: CPD-869",
            "RiceCyc: CPD-869",
            "SorghumCyc: CPD-869"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -384.95,
        "deltagerr": 2.92,
        "formula": "C31H43N7O19P3S",
        "id": "cpd25382",
        "inchikey": "DEQKKPDRDCEPQL-GBVVBBQNSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.0,
        "name": "delta2,5-3,4,4-trimethylpimelyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:4.25;1:46:0.92;1:48:5.95;1:49:0.83;1:52:3.23",
        "pkb": "1:35:4.98;1:36:-7.46;1:37:-1.06",
        "smiles": "C/C(=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(C)(C)/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E,1'E)-12-(1'-hexenyloxy)-9,11-dodecadienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,1'E)-12-(1'-Ehexenyloxy)-9,11-dodecadienoate; (9Z,11E,1'E)-12-(1'-hexenyloxy)-9,11-dodecadienoic acid; (9Z,11E,1'E)-12-(1'E-hexenyloxy)-9,11-dodecadienoic acid; etheroleate; etheroleic acid",
            "BrachyCyc: CPD-8690",
            "ChlamyCyc: CPD-8690",
            "MaizeCyc: CPD-8690",
            "MetaCyc: CPD-8690",
            "PlantCyc: CPD-8690"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 251.45,
        "deltagerr": 1.53,
        "formula": "C18H29O3",
        "id": "cpd25383",
        "inchikey": "NQNHRHWFZHFAAH-XSWVPMOFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "(9Z,11E,1'E)-12-(1'-hexenyloxy)-9,11-dodecadienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.99",
        "pkb": "1:21:-5.15",
        "smiles": "CCCC/C=C/O/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "abietadiene-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: abieta-7,13-dien-18,18-diol; abietadiene-diol",
            "AraCyc: CPD-8692",
            "CornCyc: CPD-8692",
            "MetaCyc: CPD-8692",
            "PlantCyc: CPD-8692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.38,
        "deltagerr": 3.97,
        "formula": "C20H32O2",
        "id": "cpd25384",
        "inchikey": "CPTVDNMRGYWJCH-RMGPQRKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "abietadiene-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.92;1:22:13.86",
        "pkb": "1:21:-4.02;1:22:-4.02",
        "smiles": "CC(C)C1=CC2=CCC3[C@](C)(C(O)O)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8alpha-(N(3)-histidyl)riboflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8alpha-(N(3)-histidyl)riboflavin",
            "MetaCyc: CPD-8703"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.16,
        "deltagerr": 3.46,
        "formula": "C23H26N7O8",
        "id": "cpd25386",
        "inchikey": "BVCJIPIDFYFHIC-KUZCPNRJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "8alpha-(N(3)-histidyl)riboflavin",
        "notes": [
            "GC"
        ],
        "pka": "1:28:6.13;1:32:15.10;1:33:14.01;1:34:12.86;1:36:1.69",
        "pkb": "1:24:9.25;1:25:5.47;1:26:0.58;1:32:-3.36;1:33:-3.52;1:34:-3.62",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine; 1-24:1-2-18:3-phosphatidylserine; 24:1-18:3-PS; phosphatidyl-L-serine (1-24:1-2-18:3)",
            "MetaCyc: CPD-8704"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -315.23,
        "deltagerr": 3.64,
        "formula": "C48H85NO10P",
        "id": "cpd25387",
        "inchikey": "ZILMAWPPCBPEPO-ODPNAUHCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.0,
        "name": "1-(15Z-tetracosenoyl)-2-(9Z,12Z,15Z-octadecadienoyl)-sn-glycero-3-phosphoserine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:53:1.47;1:55:2.18",
        "pkb": "1:49:9.38;1:50:-6.74;1:51:-7.35",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "levopimaradienol",
        "abstract_compound": null,
        "aliases": [
            "Name: levopimaradienol",
            "AraCyc: CPD-8705",
            "MetaCyc: CPD-8705",
            "PlantCyc: CPD-8705"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.66,
        "deltagerr": 3.96,
        "formula": "C20H32O",
        "id": "cpd25388",
        "inchikey": "CYOURYOZWLIJFB-UMQXSMKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "levopimaradienol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.59",
        "pkb": "1:21:-1.23",
        "smiles": "CC(C)C1=CC[C@H]2C(=C1)CCC1[C@](C)(CO)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "levopiramadiene-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: levopiramadiene-diol",
            "AraCyc: CPD-8706",
            "MetaCyc: CPD-8706",
            "PlantCyc: CPD-8706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.38,
        "deltagerr": 3.97,
        "formula": "C20H32O2",
        "id": "cpd25389",
        "inchikey": "MXMMKTLARUKBFV-RMGPQRKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "levopiramadiene-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.92;1:22:13.86",
        "pkb": "1:21:-4.02;1:22:-4.02",
        "smiles": "CC(C)C1=CC[C@H]2C(=C1)CCC1[C@](C)(C(O)O)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "levopimaradienal",
        "abstract_compound": null,
        "aliases": [
            "Name: levopimaradienal",
            "AraCyc: CPD-8707",
            "MetaCyc: CPD-8707",
            "PlantCyc: CPD-8707"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.14,
        "deltagerr": 3.96,
        "formula": "C20H30O",
        "id": "cpd25390",
        "inchikey": "QAOPEXQKBQUUSQ-UMQXSMKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "levopimaradienal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "CC(C)C1=CC[C@H]2C(=C1)CCC1[C@](C)(C=O)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neoabietadienol",
        "abstract_compound": null,
        "aliases": [
            "Name: neoabietadienol",
            "MetaCyc: CPD-8709",
            "PlantCyc: CPD-8709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.4,
        "deltagerr": 4.56,
        "formula": "C20H32O",
        "id": "cpd25391",
        "inchikey": "MUBMRBNHMHINMF-UMQXSMKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "neoabietadienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.59",
        "pkb": "1:21:-1.23",
        "smiles": "CC(C)=C1C=C2CCC3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neoabietadiene-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: neoabietadiene-diol",
            "MetaCyc: CPD-8710",
            "PlantCyc: CPD-8710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.36,
        "deltagerr": 4.57,
        "formula": "C20H32O2",
        "id": "cpd25392",
        "inchikey": "MZCCLBQMNVIBAW-RMGPQRKISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "neoabietadiene-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.92;1:22:13.86",
        "pkb": "1:21:-4.02;1:22:-4.02",
        "smiles": "CC(C)=C1C=C2CCC3[C@](C)(C(O)O)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neoabietadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: neoabietadienal",
            "MetaCyc: CPD-8711",
            "PlantCyc: CPD-8711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.88,
        "deltagerr": 4.56,
        "formula": "C20H30O",
        "id": "cpd25393",
        "inchikey": "JPCTZWFFRZZTMM-UMQXSMKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "neoabietadienal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "CC(C)=C1C=C2CCC3[C@](C)(C=O)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "palustradiene-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: palustradiene-diol",
            "MetaCyc: CPD-8715",
            "PlantCyc: CPD-8715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.56,
        "deltagerr": 4.11,
        "formula": "C20H32O2",
        "id": "cpd25394",
        "inchikey": "HTUXDQHGRVMWAC-IPNZSQQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "palustradiene-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.92;1:22:13.86",
        "pkb": "1:21:-4.02;1:22:-4.02",
        "smiles": "CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(O)O)C1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydroabietadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: abietatriene; dehydroabietadiene",
            "MetaCyc: CPD-8721",
            "PlantCyc: CPD-8721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.57,
        "deltagerr": 3.78,
        "formula": "C20H30",
        "id": "cpd25396",
        "inchikey": "QUUCYKKMFLJLFS-AZUAARDMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "dehydroabietadiene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydroabietadienol",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydroabietadienol",
            "AraCyc: CPD-8722",
            "MetaCyc: CPD-8722",
            "PlantCyc: CPD-8722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.66,
        "deltagerr": 3.67,
        "formula": "C20H30O",
        "id": "cpd25397",
        "inchikey": "WSKGRAGZAQRSED-NRRUETGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "dehydroabietadienol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.11",
        "pkb": "1:21:-2.75",
        "smiles": "CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydroabietadiene-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydroabietadiene-diol",
            "AraCyc: CPD-8723",
            "MetaCyc: CPD-8723",
            "PlantCyc: CPD-8723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.38,
        "deltagerr": 3.69,
        "formula": "C20H30O2",
        "id": "cpd25398",
        "inchikey": "VAXDGLVOSGCOMC-IPNZSQQUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "dehydroabietadiene-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.92;1:22:13.86",
        "pkb": "1:21:-4.02;1:22:-4.02",
        "smiles": "CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)C(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydroabietadienal",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydroabietadienal",
            "AraCyc: CPD-8724",
            "MetaCyc: CPD-8724",
            "PlantCyc: CPD-8724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.14,
        "deltagerr": 3.67,
        "formula": "C20H28O",
        "id": "cpd25399",
        "inchikey": "YCLCHPWRGSDZKL-NRRUETGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "dehydroabietadienal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isopimara-7,15-diene-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: isopimara-7,15-diene-diol; isopimaradiene-diol",
            "AraCyc: CPD-8727",
            "MetaCyc: CPD-8727",
            "PlantCyc: CPD-8727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.13,
        "deltagerr": 4.07,
        "formula": "C20H32O2",
        "id": "cpd25400",
        "inchikey": "UKPKCEDWXTYXKB-AEOXZHQRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "isopimara-7,15-diene-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.92;1:22:13.86",
        "pkb": "1:21:-4.02;1:22:-4.02",
        "smiles": "C=C[C@@]1(C)CC[C@H]2C(=CCC3[C@](C)(C(O)O)CCC[C@@]32C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sibirene",
        "abstract_compound": null,
        "aliases": [
            "Name: sibirene",
            "MetaCyc: CPD-8731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.55,
        "deltagerr": 4.13,
        "formula": "C15H24",
        "id": "cpd25401",
        "inchikey": "ALUIZDJKPCNAGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "sibirene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCCC2(C)CCC(C(C)C)=CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-himachalene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-himachalene",
            "MetaCyc: CPD-8732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.13,
        "deltagerr": 3.14,
        "formula": "C15H24",
        "id": "cpd25402",
        "inchikey": "ZJSIKVDEOWWVEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-himachalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCCC(C)(C)C2C=C(C)CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-himachalene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-himachalene",
            "MetaCyc: CPD-8733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.31,
        "deltagerr": 2.16,
        "formula": "C15H24",
        "id": "cpd25403",
        "inchikey": "LCOSCMLXPAQCLQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-himachalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC2C(=C(C)CCCC2(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-himachalene",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-himachalene",
            "MetaCyc: CPD-8734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.49,
        "deltagerr": 2.32,
        "formula": "C15H24",
        "id": "cpd25404",
        "inchikey": "PUWNTRHCKNHSAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "gamma-himachalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC2C(CC1)C(C)=CCCC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-copaene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Copaene; beta-copaene",
            "KEGG: C20274",
            "MetaCyc: CPD-8740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25405",
        "inchikey": "UPVZPMJSRSWJHQ-XIQJJJERSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-copaene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@H]2[C@H]3C1[C@@]2(C)CC[C@H]3C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z,E)-germacrene B",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,E)-germacrene B; cis,trans-germacrene B",
            "MetaCyc: CPD-8747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 274.55,
        "deltagerr": 2.68,
        "formula": "C15H24",
        "id": "cpd25406",
        "inchikey": "DXEXHMSJWQXEDR-GUZOQHLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(Z,E)-germacrene B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C1CC/C(C)=C/CC/C=C(/C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "seli-3,7(11)-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: seli-3,7(11)-diene",
            "MetaCyc: CPD-8748"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.65,
        "deltagerr": 4.15,
        "formula": "C15H24",
        "id": "cpd25407",
        "inchikey": "WNRBYZQFEBIUGD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "seli-3,7(11)-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCCC2(C)CCC(=C(C)C)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guaia-6,9-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: guaia-6,9-diene",
            "MetaCyc: CPD-8750"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd25408",
        "inchikey": "RCMUGHFHXFHKNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "guaia-6,9-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC(C(C)C)=CC2C(C)CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "longicyclene",
        "abstract_compound": null,
        "aliases": [
            "Name: longicyclene",
            "MetaCyc: CPD-8751"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25409",
        "inchikey": "WCEIQUQVIOGRBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "longicyclene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1(C)CCCC2(C)C3CC4C(C31)C42C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-longipinene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-longipinene",
            "MetaCyc: CPD-8752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25410",
        "inchikey": "DQOVXHMHLOWECL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-longipinene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC2C3C1C2(C)CCCC3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "longiborneol",
        "abstract_compound": null,
        "aliases": [
            "Name: longiborneol",
            "MetaCyc: CPD-8761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd25411",
        "inchikey": "MNNFKQAYXGEKFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "longiborneol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-0.13",
        "smiles": "CC1(C)CCCC2(C)C3CCC2(C)C(O)C31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-longipinene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-longipinene",
            "MetaCyc: CPD-8762",
            "PlantCyc: CPD-8762",
            "RiceCyc: CPD-8762",
            "SorghumCyc: CPD-8762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25412",
        "inchikey": "HICYDYJTCDBHMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-longipinene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CCC2C3C1C2(C)CCCC3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclosativene",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclosativene",
            "MetaCyc: CPD-8763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25413",
        "inchikey": "XBWACJDEQIZTPR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "cyclosativene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C1CCC2(C)C3CC4C(C13)C42C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-2-carene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-2-carene; (-)-delta2-carene",
            "MetaCyc: CPD-8771"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.02,
        "deltagerr": 2.52,
        "formula": "C10H16",
        "id": "cpd25414",
        "inchikey": "IBVJWOMJGCHRRW-DTWKUNHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "(-)-2-carene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2[C@H](CC1)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-cedrene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-cedrene",
            "MetaCyc: CPD-8777"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25415",
        "inchikey": "DYLPEFGBWGEFBB-OSFYFWSMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-cedrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxybenzaldehyde; m-anisaldehyde",
            "MetaCyc: CPD-8779",
            "PlantCyc: CPD-8779"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.38,
        "deltagerr": 1.02,
        "formula": "C8H8O2",
        "id": "cpd25416",
        "inchikey": "WMPDAIZRQDCGFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "3-methoxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.14;1:10:-4.83",
        "smiles": "COc1cccc(C=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-fluorobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-fluorobenzaldehyde",
            "MetaCyc: CPD-8780",
            "PlantCyc: CPD-8780"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.22,
        "deltagerr": 0.98,
        "formula": "C7H5FO",
        "id": "cpd25417",
        "inchikey": "PIKNVEVCWAAOMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "3-fluorobenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.13",
        "smiles": "O=Cc1cccc(F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate; 2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate",
            "MetaCyc: CPD-8781"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.68,
        "deltagerr": 0.66,
        "formula": "C7H7O4",
        "id": "cpd25418",
        "inchikey": "ADNFTGVUUFRKSK-JGJYBARTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.77;1:10:3.45",
        "pkb": "1:8:-4.89;1:9:-6.08",
        "smiles": "C/C(C=O)=C\\C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-6-oxohepta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-6-oxohepta-2,4-dienoate",
            "MetaCyc: CPD-8782"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.6,
        "deltagerr": 0.61,
        "formula": "C7H7O4",
        "id": "cpd25419",
        "inchikey": "HVZGWILTESYJSP-ZPYFUIHZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2-hydroxy-6-oxohepta-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.80;1:11:3.45",
        "pkb": "1:8:-5.32;1:9:-6.07",
        "smiles": "CC(=O)/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-gamma-amorphene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-gamma-amorphene",
            "MetaCyc: CPD-8790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.7,
        "deltagerr": 3.04,
        "formula": "C15H24",
        "id": "cpd25420",
        "inchikey": "WRHGORWNJGOVQY-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-gamma-amorphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H](C(C)C)[C@H]2C=C(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-gamma-muurolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-gamma-Muurolene; (+)-gamma-muurolene; gamma-Muurolene",
            "KEGG: C20273",
            "MetaCyc: CPD-8791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.7,
        "deltagerr": 3.04,
        "formula": "C15H24",
        "id": "cpd25421",
        "inchikey": "WRHGORWNJGOVQY-ZNMIVQPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-gamma-muurolene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-gamma-bulgarene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-gamma-bulgarene",
            "MetaCyc: CPD-8792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.7,
        "deltagerr": 3.04,
        "formula": "C15H24",
        "id": "cpd25422",
        "inchikey": "WRHGORWNJGOVQY-RRFJBIMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-gamma-bulgarene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H](C(C)C)[C@H]2C=C(C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-delta-amorphene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-delta-amorphene",
            "MetaCyc: CPD-8793"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.88,
        "deltagerr": 2.0,
        "formula": "C15H24",
        "id": "cpd25423",
        "inchikey": "FUCYIEXQVQJBKY-DZGCQCFKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-delta-amorphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@H]2C(=C(C)CC[C@H]2C(C)C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-amorphene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-amorphene",
            "MetaCyc: CPD-8794"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd25424",
        "inchikey": "USDOQCCMRDNVAH-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-beta-amorphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-muurolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-muurolene",
            "MetaCyc: CPD-8795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd25425",
        "inchikey": "USDOQCCMRDNVAH-ZNMIVQPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-beta-muurolene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-beta-bulgarene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-beta-bulgarene",
            "MetaCyc: CPD-8796"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd25426",
        "inchikey": "USDOQCCMRDNVAH-RRFJBIMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-beta-bulgarene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-alpha-amorphene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-amorphene; (-)-alpha-amorphene; (1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene",
            "MetaCyc: CPD-8797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd25427",
        "inchikey": "QMAYBMKBYCGXDH-SOUVJXGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-alpha-amorphene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2[C@H](C(C)C)CC=C(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-alpha-muurolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-Muurolene; (+)-alpha-muurolene; alpha-Muurolene",
            "KEGG: C20272",
            "MetaCyc: CPD-8798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd25428",
        "inchikey": "QMAYBMKBYCGXDH-ZNMIVQPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-alpha-muurolene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@H]2C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-alpha-bulgarene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-bulgarene",
            "MetaCyc: CPD-8799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.06,
        "deltagerr": 2.2,
        "formula": "C15H24",
        "id": "cpd25429",
        "inchikey": "QMAYBMKBYCGXDH-RRFJBIMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-alpha-bulgarene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@H]2[C@H](CC1)C(C)=CC[C@H]2C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-beta-elemene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-elemene; CPD-8800",
            "MetaCyc: CPD-8800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.79,
        "deltagerr": 1.57,
        "formula": "C15H26",
        "id": "cpd25430",
        "inchikey": "VGLVBDNQOXVDTC-NOYMGPGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "(-)-beta-elemene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@]1(C)CCC(C(C)C)C[C@H]1C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-ylangene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-ylangene",
            "MetaCyc: CPD-8802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25431",
        "inchikey": "UPVZPMJSRSWJHQ-KYRRZXGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "beta-ylangene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H]2[C@H]3C(C(C)C)CC[C@]2(C)C13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-sativene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-sativene",
            "MetaCyc: CPD-8804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25432",
        "inchikey": "VOBBUADSYROGAT-KLDMJIFRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(+)-sativene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C2CCC3C2[C@@H](C(C)C)CC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cadalene",
        "abstract_compound": null,
        "aliases": [
            "Name: cadalene",
            "MetaCyc: CPD-8806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 228.93,
        "deltagerr": 1.78,
        "formula": "C15H18",
        "id": "cpd25433",
        "inchikey": "VMOJIHDTVZTGDO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "cadalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2c(C)ccc(C(C)C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-calacorene",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-calacorene",
            "MetaCyc: CPD-8807"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 248.5,
        "deltagerr": 2.47,
        "formula": "C15H20",
        "id": "cpd25434",
        "inchikey": "YLIAZCIBLKJTKN-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "gamma-calacorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc2c(c1)C(C(C)C)=CC[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-calacorene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-calacorene",
            "MetaCyc: CPD-8808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 248.5,
        "deltagerr": 2.47,
        "formula": "C15H20",
        "id": "cpd25435",
        "inchikey": "CUUMXRBKJIDIAY-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "alpha-calacorene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H](C(C)C)c2cc(C)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rotundene",
        "abstract_compound": null,
        "aliases": [
            "Name: rotundene",
            "MetaCyc: CPD-8811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd25436",
        "inchikey": "XAAMMPKFMNZIIC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "rotundene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC2(C)CCC1CC1C(C)CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nootkatene",
        "abstract_compound": null,
        "aliases": [
            "Name: nootkatene",
            "MetaCyc: CPD-8813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.89,
        "deltagerr": 3.57,
        "formula": "C15H22",
        "id": "cpd25437",
        "inchikey": "RSKODCFDTXJUBN-NFAWXSAZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "nootkatene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@@H]1CC=C2C=CC[C@@H](C)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-naphthylamine-1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-naphthylamine-1-sulfonate",
            "MetaCyc: CPD-8814"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.28,
        "deltagerr": 2.28,
        "formula": "C10H8NO3S",
        "id": "cpd25438",
        "inchikey": "GWIAAIUASRVOIA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "2-naphthylamine-1-sulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.51;1:14:-3.21",
        "pkb": "1:11:2.20",
        "smiles": "Nc1ccc2ccccc2c1S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dihydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxybenzoate; 2-hydroxy-4-methylbenzoate; 2-hydroxy-p-toluate; gamma-cresotate; m-cresotate",
            "AraCyc: CPD-8815",
            "EcoCyc: CPD-8815",
            "MetaCyc: CPD-8815",
            "PlantCyc: CPD-8815"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.75,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd25439",
        "inchikey": "NJESAXZANHETJV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2,4-dihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.30;1:11:2.99",
        "pkb": "1:9:-6.29",
        "smiles": "Cc1ccc(C(=O)[O-])c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-dihydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-dihydroxybenzoate; gamma-resorcylate",
            "MetaCyc: CPD-8816"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.65,
        "deltagerr": 1.02,
        "formula": "C7H5O4",
        "id": "cpd25440",
        "inchikey": "AKEUNCKRJATALU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2,6-dihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.26;1:9:14.57;1:10:1.64",
        "pkb": "1:8:-5.99;1:9:-5.99",
        "smiles": "O=C([O-])c1c(O)cccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bathophenanthroline sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: bathophenanthroline sulfonate",
            "MetaCyc: CPD-8818"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -81.64,
        "deltagerr": 3.91,
        "formula": "C24H14N2O6S2",
        "id": "cpd25441",
        "inchikey": "GTBSSZZGINYBDZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.0,
        "name": "bathophenanthroline sulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:29:-2.03;1:31:-1.42",
        "pkb": "1:25:0.44;1:26:4.79",
        "smiles": "O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4cccc(S(=O)(=O)[O-])c4)ccnc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-bipyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-bipyridine; 2,2'-bipyridyl; 2,2'-dipyridyl; alpha,alpha'-dipyridyl",
            "CornCyc: CPD-8819",
            "EcoCyc: CPD-8819",
            "MetaCyc: CPD-8819",
            "PlantCyc: CPD-8819",
            "SoyCyc: CPD-8819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 156.28,
        "deltagerr": 1.44,
        "formula": "C10H8N2",
        "id": "cpd25442",
        "inchikey": "ROFVEXUMMXZLPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "2,2'-bipyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:3.30;1:12:0.70",
        "smiles": "c1ccc(-c2ccccn2)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-phenanthrene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-phenanthrene dihydrodiol",
            "MetaCyc: CPD-8821"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 103.81,
        "deltagerr": 3.15,
        "formula": "C14H12O2",
        "id": "cpd25443",
        "inchikey": "FZOALBNXOKAOEW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "cis-phenanthrene dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:14.71;1:16:13.17",
        "pkb": "1:15:-3.37;1:16:-3.53",
        "smiles": "OC1C=Cc2c(ccc3ccccc23)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-biphenyl dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-biphenyl dihydrodiol",
            "MetaCyc: CPD-8822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.11,
        "deltagerr": 1.9,
        "formula": "C12H14O2",
        "id": "cpd25444",
        "inchikey": "XONDYKPFRMLYJM-SAIIYOCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "cis-biphenyl dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.13;1:14:13.63",
        "pkb": "1:13:-3.18;1:14:-3.32",
        "smiles": "O[C@H]1C(c2ccccc2)C=CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-ethylbenzene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-ethylbenzene dihydrodiol",
            "MetaCyc: CPD-8823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.12,
        "deltagerr": 1.73,
        "formula": "C8H12O2",
        "id": "cpd25445",
        "inchikey": "SIYDUPATYRMKPW-SFYZADRCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "cis-ethylbenzene dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.90;1:10:13.46",
        "pkb": "1:9:-3.34;1:10:-3.34",
        "smiles": "CCC1=C[C@H](O)[C@H](O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-toluene dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-toluene dihydrodiol",
            "MetaCyc: CPD-8824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.96,
        "deltagerr": 1.72,
        "formula": "C7H10O2",
        "id": "cpd25446",
        "inchikey": "SKLOKBWVNQVDIL-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "cis-toluene dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.90;1:9:13.46",
        "pkb": "1:8:-3.34;1:9:-3.34",
        "smiles": "CC1=C[C@H](O)[C@H](O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzene cis-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S)-cyclohexa-3,5-diene-1,2-diol; benzene cis-dihydrodiol; cis-benzene dihydrodiol",
            "MetaCyc: CPD-8825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.87,
        "deltagerr": 2.3,
        "formula": "C6H8O2",
        "id": "cpd25447",
        "inchikey": "YDRSQRPHLBEPTP-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "benzene cis-dihydrodiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.47;1:8:14.91",
        "pkb": "1:7:-3.34;1:8:-3.34",
        "smiles": "O[C@H]1C=CC=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-homocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-homocysteine",
            "MetaCyc: CPD-8826"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.19,
        "deltagerr": 0.77,
        "formula": "C4H9NO2S",
        "id": "cpd25448",
        "inchikey": "FFFHZYDWPBMWHY-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "D-homocysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.46;1:8:10.28",
        "pkb": "1:5:9.41",
        "smiles": "[NH3+][C@H](CCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-4-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-4-oxopentanoate",
            "MetaCyc: CPD-8828"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.81,
        "deltagerr": 0.48,
        "formula": "C5H6ClO3",
        "id": "cpd25449",
        "inchikey": "NDODXPYZKSROJQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "5-chloro-4-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.98;1:8:3.85",
        "pkb": "1:7:-7.66",
        "smiles": "O=C([O-])CCC(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cibacron blue",
        "abstract_compound": null,
        "aliases": [
            "Name: cibacron blue; cibacron blue 3GA; cibacron blue F 3GA",
            "EcoCyc: CPD-8829",
            "MetaCyc: CPD-8829",
            "PlantCyc: CPD-8829"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -224.0,
        "deltagerr": 5.3,
        "formula": "C29H17ClN7O11S3",
        "id": "cpd25450",
        "inchikey": "YKCWQPZFAFZLBI-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 773.0,
        "name": "cibacron blue",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:10.65;1:34:12.37;1:41:-13.05;1:45:-2.76;1:47:-2.15",
        "pkb": "1:35:-3.32;1:36:-0.03;1:37:-6.34",
        "smiles": "Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nicotinamide guanine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: nicotinamide guanine dinucleotide",
            "MetaCyc: CPD-8830"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -580.04,
        "deltagerr": 4.09,
        "formula": "C21H26N7O15P2",
        "id": "cpd25451",
        "inchikey": "NCFRZZVNRVEQJK-NAJQWHGHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 679.0,
        "name": "nicotinamide guanine dinucleotide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:11.37;1:26:10.13;1:29:14.17;1:30:13.56;1:31:11.91;1:32:12.56;1:36:1.86;1:37:3.27",
        "pkb": "1:29:-3.73;1:30:-3.67;1:31:-4.22;1:32:-3.85",
        "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-cis-verbenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis-verbenol",
            "MetaCyc: CPD-8832"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd25452",
        "inchikey": "WONIGEXYPVIKFS-YIZRAAEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-cis-verbenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.59",
        "pkb": "1:11:-1.23",
        "smiles": "CC1=C[C@H](O)[C@H]2C[C@@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-trans-verbenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-trans-verbenol",
            "MetaCyc: CPD-8833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16O",
        "id": "cpd25453",
        "inchikey": "WONIGEXYPVIKFS-VGMNWLOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-trans-verbenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.59",
        "pkb": "1:11:-1.23",
        "smiles": "CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-ipsdienol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-ipsdienol; (4S)-(+)-ipsdienol",
            "MetaCyc: CPD-8834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.39,
        "deltagerr": 1.01,
        "formula": "C10H16O",
        "id": "cpd25454",
        "inchikey": "NHMKYUHMPXBMFI-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(-)-ipsdienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.33",
        "pkb": "1:11:-1.34",
        "smiles": "C=CC(=C)C[C@H](O)C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-ipsdienol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-ipsdienol; (4R)-(-)-ipsdienol; (4R)-2-methyl-6-methyloctadeca-2,7-dien-4ol",
            "MetaCyc: CPD-8835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.39,
        "deltagerr": 1.01,
        "formula": "C10H16O",
        "id": "cpd25455",
        "inchikey": "NHMKYUHMPXBMFI-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "(+)-ipsdienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.33",
        "pkb": "1:11:-1.34",
        "smiles": "C=CC(=C)C[C@@H](O)C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "todomatuic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: todomatuic acid",
            "MetaCyc: CPD-8836"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 139.01,
        "deltagerr": 1.71,
        "formula": "C15H23O3",
        "id": "cpd25456",
        "inchikey": "XPXCWUPURKUWHC-NEPJUHHUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "todomatuic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.43",
        "pkb": "1:16:-7.36",
        "smiles": "CC(C)CC(=O)C[C@@H](C)[C@H]1CC=C(C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-4,8-dimethyl-1,3,7-nonatriene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-4,8-dimethyl-1,3,7-nonatriene; (3E)-4,8-dimethylnona-1,3,7-triene; 4,8-dimethyl-1,3(E),7-nonatriene; DMNT",
            "AraCyc: CPD-8844",
            "CornCyc: CPD-8844",
            "MaizeCyc: CPD-8844",
            "MetaCyc: CPD-8844",
            "PlantCyc: CPD-8844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 240.3,
        "deltagerr": 1.19,
        "formula": "C11H18",
        "id": "cpd25457",
        "inchikey": "LUKZREJJLWEWQM-YRNVUSSQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "(3E)-4,8-dimethyl-1,3,7-nonatriene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8,12-trimethyl-1,3,7,11-tridecatetraene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene; (E,E)-4,8,12-Trimethyltrideca-1,3,7,11-tetraene; 4,8,12-trimethyl-1,3,7,11-tridecatetraene; 4,8,12-trimethyltrideca-1,3,7,11-tetraene; TMTT",
            "AraCyc: CPD-8846",
            "KEGG: C20700",
            "MetaCyc: CPD-8846",
            "PlantCyc: CPD-8846",
            "PoplarCyc: CPD-8846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 344.64,
        "deltagerr": 1.75,
        "formula": "C16H26",
        "id": "cpd25458",
        "inchikey": "CWLVBFJCJXHUCF-RNPYNJAESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "4,8,12-trimethyl-1,3,7,11-tridecatetraene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-buten-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-buten-3-one; 3-buten-2-one; 3-oxo-1-butene; But-1-en-3-one; But-3-en-2-one; Butenone; Methyl vinyl ketone; but-1-en-3-one; but-3-en-2-one; methyl vinyl ketone",
            "AraCyc: CPD-8847",
            "CornCyc: CPD-8847",
            "KEGG: C20701",
            "MaizeCyc: CPD-8847",
            "MetaCyc: CPD-8847"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.94,
        "deltagerr": 0.49,
        "formula": "C4H6O",
        "id": "cpd25459",
        "inchikey": "FUSUHKVFWTUUBE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 70.0,
        "name": "1-buten-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.95",
        "pkb": "1:5:-4.67",
        "smiles": "C=CC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,E)-geranyllinalool",
        "abstract_compound": null,
        "aliases": [
            "Name: (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol; (6E,10E)-geranyllinalool; (E,E)-Geranyllinalool; (E,E)-geranyllinalool",
            "AraCyc: CPD-8848",
            "KEGG: C20681",
            "MetaCyc: CPD-8848",
            "PlantCyc: CPD-8848",
            "PoplarCyc: CPD-8848"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 389.89,
        "deltagerr": 1.99,
        "formula": "C20H34O",
        "id": "cpd25460",
        "inchikey": "IQDXAJNQKSIPGB-HQSZAHFGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "(E,E)-geranyllinalool",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:18.46",
        "pkb": "1:21:-1.29",
        "smiles": "C=CC(C)(O)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA98",
        "abstract_compound": null,
        "aliases": [
            "Name: GA98; gibberellin A98",
            "AraCyc: CPD-885",
            "BrachyCyc: CPD-885",
            "CornCyc: CPD-885",
            "MaizeCyc: CPD-885",
            "MetaCyc: CPD-885"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27O5",
        "id": "cpd25461",
        "inchikey": "ATMPPYARKPQWNF-OLHXTJCGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "GA98",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.84;1:23:15.46;1:25:4.43",
        "pkb": "1:21:-7.10;1:22:-2.76;1:23:-2.71",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(CO)C[C@H](O)C[C@@](C)(C=O)[C@H]1[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-beta-hydroxynorvaline",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-beta-hydroxynorvaline",
            "MetaCyc: CPD-8857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.11,
        "deltagerr": 0.34,
        "formula": "C5H11NO3",
        "id": "cpd25462",
        "inchikey": "LGVJIYCMHMKTPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "DL-beta-hydroxynorvaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.64;1:8:2.34",
        "pkb": "1:6:8.99;1:7:-3.08",
        "smiles": "CCC(O)C([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-threo-3,4-dihydroxyphenylserine",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-threo-3,4-dihydroxyphenylserine",
            "MetaCyc: CPD-8858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.87,
        "deltagerr": 1.02,
        "formula": "C9H11NO5",
        "id": "cpd25463",
        "inchikey": "QXWYKJLNLSIPIN-JGVFFNPUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "DL-threo-3,4-dihydroxyphenylserine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.65;1:12:9.38;1:13:14.16;1:14:1.46",
        "pkb": "1:10:8.72;1:11:-6.29;1:12:-6.30;1:13:-3.42",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "propionitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: propionitrile",
            "MetaCyc: CPD-8860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.47,
        "deltagerr": 4.92,
        "formula": "C3H5N",
        "id": "cpd25464",
        "inchikey": "FVSKHRXBFJPNKK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 55.0,
        "name": "propionitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crotononitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: crotononitrile",
            "MetaCyc: CPD-8861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.45,
        "deltagerr": 4.95,
        "formula": "C4H5N",
        "id": "cpd25465",
        "inchikey": "NKKMVIVFRUYPLQ-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 67.0,
        "name": "crotononitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C=C/C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "valeronitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: valeronitrile",
            "MetaCyc: CPD-8862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.71,
        "deltagerr": 4.93,
        "formula": "C5H9N",
        "id": "cpd25466",
        "inchikey": "RFFFKMOABOFIDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 83.0,
        "name": "valeronitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chlorobutyronitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chlorobutyronitrile",
            "MetaCyc: CPD-8863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.66,
        "deltagerr": 4.95,
        "formula": "C4H6ClN",
        "id": "cpd25467",
        "inchikey": "ZFCFBWSVQWGOJJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "4-chlorobutyronitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CCCCCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutaronitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: glutaronitrile",
            "MetaCyc: CPD-8864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.86,
        "deltagerr": 9.85,
        "formula": "C5H6N2",
        "id": "cpd25468",
        "inchikey": "ZTOMUSMDRMJOTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.0,
        "name": "glutaronitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CCCCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-butylmercuric chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: n-butylmercuric chloride",
            "MetaCyc: CPD-8866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9ClHg",
        "id": "cpd25469",
        "inchikey": "OKPMTXZRMGMMOO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "n-butylmercuric chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCC[Hg]Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sec-butylmercuric bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: sec-butylmercuric bromide",
            "MetaCyc: CPD-8867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9BrHg",
        "id": "cpd25470",
        "inchikey": "SCGOAUOZMMKZOV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.609,
        "name": "sec-butylmercuric bromide",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-8.00",
        "pkb": "",
        "smiles": "CCC(C)[Hg+].[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crotonylmercuric bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: crotonylmercuric bromide",
            "MetaCyc: CPD-8868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5BrHgO",
        "id": "cpd25471",
        "inchikey": "PKFKBDRZNBETFM-WTVBWJGASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "crotonylmercuric bromide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-4.65",
        "smiles": "C/C=C/C(=O)[Hg]Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "vinylmercuric bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: vinylmercuric bromide",
            "MetaCyc: CPD-8869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3BrHg",
        "id": "cpd25472",
        "inchikey": "OQVRDHYBLMZDEQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.0,
        "name": "vinylmercuric bromide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[Hg]Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-2-butenylmercuric chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-2-butenylmercuric chloride",
            "MetaCyc: CPD-8870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7ClHg",
        "id": "cpd25473",
        "inchikey": "IPICHZZBNWXBTM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "cis-2-butenylmercuric chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C=C(\\C)[Hg]Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-D-mandeloylglutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-D-mandeloylglutathione",
            "MetaCyc: CPD-8872"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -255.96,
        "deltagerr": 1.91,
        "formula": "C18H22N3O8S",
        "id": "cpd25474",
        "inchikey": "YUKXYNWSJMQEBV-GYZKLXCISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.0,
        "name": "S-D-mandeloylglutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.39;1:21:11.96;1:24:3.35;1:25:12.56;1:28:1.74",
        "pkb": "1:19:9.31;1:22:-1.83;1:25:-3.97",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetonylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: acetonylphosphonate",
            "MetaCyc: CPD-8873"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -172.09,
        "deltagerr": 1.7,
        "formula": "C3H6O4P",
        "id": "cpd25475",
        "inchikey": "DVSHXLWNRCEDCW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "acetonylphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.86;1:5:8.19;1:6:1.68",
        "pkb": "1:4:-7.55",
        "smiles": "CC(=O)CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxopropane sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxopropane sulfonate",
            "MetaCyc: CPD-8874"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -154.18,
        "deltagerr": 0.77,
        "formula": "C3H5O4S",
        "id": "cpd25476",
        "inchikey": "ZYKVCFGIFGTEPR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "2-oxopropane sulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.31;1:6:-1.45",
        "pkb": "1:4:-7.68",
        "smiles": "CC(=O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-nitrosalicylaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-nitrosalicylaldehyde",
            "MetaCyc: CPD-8877"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO4",
        "id": "cpd25477",
        "inchikey": "IHFRMUGEILMHNU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "5-nitrosalicylaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:10:6.04",
        "pkb": "1:9:-7.32;1:10:-7.16",
        "smiles": "O=Cc1cc([N+](=O)[O-])ccc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dinitrophenyl propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dinitrophenyl propanoate; 2,4-dinitrophenyl propionate; DNPP",
            "MetaCyc: CPD-8878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8N2O6",
        "id": "cpd25478",
        "inchikey": "KGLNAPITCOBCCV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "2,4-dinitrophenyl propionate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.67",
        "pkb": "1:12:-7.19",
        "smiles": "CCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzoylacetone",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoylacetone",
            "MetaCyc: CPD-8880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.61,
        "deltagerr": 1.14,
        "formula": "C10H10O2",
        "id": "cpd25479",
        "inchikey": "CVBUKMMMRLOKQR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "benzoylacetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.21",
        "pkb": "1:11:-7.20;1:12:-8.17",
        "smiles": "CC(=O)CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl acetoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl acetoacetate",
            "MetaCyc: CPD-8881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.72,
        "deltagerr": 0.8,
        "formula": "C10H10O3",
        "id": "cpd25480",
        "inchikey": "PFENPVAFZTUOOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "phenyl acetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.10",
        "pkb": "1:11:-7.90;1:12:-7.06",
        "smiles": "CC(=O)CC(=O)Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-deoxy-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-deoxy-D-galactose; 3-deoxy-xylo-hexose",
            "MetaCyc: CPD-8882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.05,
        "deltagerr": 0.33,
        "formula": "C6H14O5",
        "id": "cpd25481",
        "inchikey": "RUIACMUVCHMOMF-IISSFJTQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "3-deoxy-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.12;1:8:15.57;1:9:14.89;1:10:14.17;1:11:13.27",
        "pkb": "1:7:-2.94;1:8:-2.97;1:9:-3.07;1:10:-3.21;1:11:-3.48",
        "smiles": "OCC(O)C(O)C[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "betanidin quinone",
        "abstract_compound": null,
        "aliases": [
            "Name: betanidin quinone",
            "AraCyc: CPD-8890",
            "BrachyCyc: CPD-8890",
            "CornCyc: CPD-8890",
            "MaizeCyc: CPD-8890",
            "MetaCyc: CPD-8890"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.72,
        "deltagerr": 3.5,
        "formula": "C18H13N2O8",
        "id": "cpd25482",
        "inchikey": "MCTHLMSFLMEBEK-AAEUAGOBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "betanidin quinone",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.51;1:23:5.29;1:26:3.91;1:28:2.87",
        "pkb": "1:19:1.24",
        "smiles": "O=C([O-])C1=C/C(=C/C=[N+]2/C3=CC(=O)C(=O)C=C3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lyxonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-lyxonate; D-lyxonic acid; lyxonate; lyxonic acid",
            "EcoCyc: CPD-8902",
            "MetaCyc: CPD-8902"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.05,
        "deltagerr": 0.29,
        "formula": "C5H9O6",
        "id": "cpd25483",
        "inchikey": "QXKAIJAYHKCRRA-UZBSEBFBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "lyxonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.82;1:7:13.71;1:8:14.84;1:9:12.77;1:11:3.39",
        "pkb": "1:6:-2.97;1:7:-3.53;1:8:-3.72;1:9:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-lariciresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-lariciresinol",
            "AraCyc: CPD-8907",
            "CornCyc: CPD-8907",
            "MetaCyc: CPD-8907",
            "PlantCyc: CPD-8907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.61,
        "deltagerr": 2.3,
        "formula": "C20H24O6",
        "id": "cpd25484",
        "inchikey": "MHXCIKYXNYCMHY-AUSJPIAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "(+)-lariciresinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.36;1:22:10.42;1:23:9.75",
        "pkb": "1:21:-2.64;1:22:-5.06;1:23:-5.10;1:24:-4.69;1:25:-5.23;1:26:-4.04",
        "smiles": "COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-secoisolariciresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Secoisolariciresinol; (+)-secoisolariciresinol; 8S,8'S-secoisolariciresinol; SS-secoisolariciresinol",
            "AraCyc: CPD-8910",
            "CornCyc: CPD-8910",
            "KEGG: C20456",
            "MetaCyc: CPD-8910",
            "PlantCyc: CPD-8910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.83,
        "deltagerr": 2.25,
        "formula": "C20H26O6",
        "id": "cpd25485",
        "inchikey": "PUETUDUXMCLALY-HZPDHXFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "(+)-secoisolariciresinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.57;1:22:9.96;1:25:15.15;1:26:15.75",
        "pkb": "1:17:-5.06;1:18:-4.59;1:20:-5.19;1:22:-5.06;1:25:-2.60;1:26:-2.60",
        "smiles": "COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-lactol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-lactol; (3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2-furanol; (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol",
            "AraCyc: CPD-8911",
            "CornCyc: CPD-8911",
            "MetaCyc: CPD-8911",
            "PlantCyc: CPD-8911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.47,
        "deltagerr": 2.26,
        "formula": "C20H24O6",
        "id": "cpd25486",
        "inchikey": "AQTZWMJGAOIWFV-VKWYCSODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "(-)-lactol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:10.55;1:22:9.95;1:23:12.18",
        "pkb": "1:21:-5.06;1:22:-5.06;1:23:-4.04;1:24:-4.72;1:25:-5.25;1:26:-4.13",
        "smiles": "COc1cc(C[C@H]2COC(O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-aminomethylindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(aminomethyl)indole; 3-aminomethylindole; AMI; indol-3-ylmethylamine",
            "AraCyc: CPD-8913",
            "MetaCyc: CPD-8913",
            "PlantCyc: CPD-8913"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 152.35,
        "deltagerr": 1.05,
        "formula": "C9H11N2",
        "id": "cpd25487",
        "inchikey": "JXYGLMATGAAIBU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "3-aminomethylindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.98",
        "pkb": "1:10:9.53",
        "smiles": "[NH3+]Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MAMI",
        "abstract_compound": null,
        "aliases": [
            "Name: (1H-indol-3-yl)-N-methylmethanamine; MAMI; N-methyl-3-aminomethylindole",
            "MetaCyc: CPD-8914",
            "PlantCyc: CPD-8914"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 179.44,
        "deltagerr": 1.47,
        "formula": "C10H13N2",
        "id": "cpd25488",
        "inchikey": "BIFJNBXQXNWYOL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.0,
        "name": "MAMI",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.98",
        "pkb": "1:11:9.57",
        "smiles": "C[NH2+]Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-[(E)-2-methylcrotonoyl]oxylupanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-[(E)-2-methylcrotonoyl]oxylupanine; 13alpha-tigloyloxylupanine",
            "MetaCyc: CPD-8918",
            "PlantCyc: CPD-8918"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31N2O3",
        "id": "cpd25489",
        "inchikey": "UPVPJQNTGLTBPC-QLKAYGNNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "13-[(E)-2-methylcrotonoyl]oxylupanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:9.35;1:23:-0.58;1:24:-6.89",
        "smiles": "C/C=C(\\C)C(=O)OC1CC[NH+]2CC3CC(CN4C(=O)CCCC34)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-piperitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-piperitol",
            "AraCyc: CPD-8921",
            "CornCyc: CPD-8921",
            "MetaCyc: CPD-8921",
            "PlantCyc: CPD-8921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.41,
        "deltagerr": 4.49,
        "formula": "C20H20O6",
        "id": "cpd25490",
        "inchikey": "VBIRCRCPHNUJAS-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "(+)-piperitol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.91",
        "pkb": "1:21:-5.10;1:22:-4.71;1:23:-4.27;1:24:-3.79;1:25:-5.13;1:26:-5.72",
        "smiles": "COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-sesamin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-sesamin",
            "AraCyc: CPD-8922",
            "CornCyc: CPD-8922",
            "MetaCyc: CPD-8922",
            "PlantCyc: CPD-8922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.44,
        "deltagerr": 6.32,
        "formula": "C20H18O6",
        "id": "cpd25491",
        "inchikey": "PEYUIKBAABKQKQ-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "(+)-sesamin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-3.78;1:22:-4.25;1:23:-5.03;1:24:-5.45;1:25:-4.65;1:26:-5.94",
        "smiles": "c1cc2c(cc1[C@H]1OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-sesamolinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-sesamolinol",
            "AraCyc: CPD-8927",
            "CornCyc: CPD-8927",
            "MetaCyc: CPD-8927",
            "PlantCyc: CPD-8927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.61,
        "deltagerr": 4.54,
        "formula": "C20H20O7",
        "id": "cpd25492",
        "inchikey": "OJVGWDJIYBTWDS-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "(+)-sesamolinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.28",
        "pkb": "1:21:-5.04;1:22:-4.67;1:23:-3.81;1:24:-4.28;1:25:-5.40;1:26:-5.87;1:27:-5.02",
        "smiles": "COc1cc(O[C@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-sesamolin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-sesamolin",
            "AraCyc: CPD-8928",
            "CornCyc: CPD-8928",
            "MetaCyc: CPD-8928",
            "PlantCyc: CPD-8928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -144.64,
        "deltagerr": 6.33,
        "formula": "C20H18O7",
        "id": "cpd25493",
        "inchikey": "ZZMNWJVJUKMZJY-AFHBHXEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "(+)-sesamolin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-3.80;1:22:-4.25;1:23:-4.94;1:24:-4.62;1:25:-6.05;1:26:-5.61;1:27:-5.27",
        "smiles": "c1cc2c(cc1O[C@H]1OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorosuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorosuccinate",
            "MetaCyc: CPD-8933",
            "PlantCyc: CPD-8933",
            "SoyCyc: CPD-8933"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -136.59,
        "deltagerr": 0.61,
        "formula": "C4H3ClO4",
        "id": "cpd25494",
        "inchikey": "QEGKXSHUKXMDRW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "chlorosuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.97;1:8:3.20",
        "pkb": "",
        "smiles": "O=C([O-])CC(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caffeic acid serotonin amide",
        "abstract_compound": null,
        "aliases": [
            "Name: caffeic acid serotonin amide; caffeoylserotonin",
            "MetaCyc: CPD-8934",
            "PlantCyc: CPD-8934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.93,
        "deltagerr": 2.06,
        "formula": "C19H18N2O4",
        "id": "cpd25495",
        "inchikey": "YXKFALZVRFVXFA-QHHAFSJGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "caffeic acid serotonin amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:16.14;1:21:17.37;1:22:9.06;1:23:12.63;1:24:9.72",
        "pkb": "1:22:-5.51;1:23:-6.28;1:24:-6.30;1:25:-0.39",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferulic acid serotonin amide",
        "abstract_compound": null,
        "aliases": [
            "Name: ferulic acid serotonin amide; feruloylserotonin",
            "MetaCyc: CPD-8935",
            "PlantCyc: CPD-8935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.24,
        "deltagerr": 1.9,
        "formula": "C20H20N2O4",
        "id": "cpd25496",
        "inchikey": "WGHKJYWENWLOMY-XVNBXDOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "ferulic acid serotonin amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.90;1:22:17.36;1:23:9.39;1:24:10.05",
        "pkb": "1:23:-5.51;1:24:-5.09;1:25:-0.39;1:26:-4.90",
        "smiles": "COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-coumaric acid serotonin amide",
        "abstract_compound": null,
        "aliases": [
            "Name: p-coumaric acid serotonin amide; p-coumaroylserotonin",
            "MetaCyc: CPD-8936",
            "PlantCyc: CPD-8936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.11,
        "deltagerr": 1.71,
        "formula": "C19H18N2O3",
        "id": "cpd25497",
        "inchikey": "WLZPAFGVOWCVMG-FPYGCLRLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "p-coumaric acid serotonin amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:16.10;1:21:17.37;1:22:9.18;1:23:9.79",
        "pkb": "1:22:-5.95;1:23:-5.51;1:24:-0.39",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cinnamic acid serotonin amide",
        "abstract_compound": null,
        "aliases": [
            "Name: cinnamic acid serotonin amide; cinnamoylserotonin",
            "MetaCyc: CPD-8937",
            "PlantCyc: CPD-8937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 200.25,
        "deltagerr": 1.48,
        "formula": "C19H18N2O2",
        "id": "cpd25498",
        "inchikey": "FRAFXYQJEIADQB-RMKNXTFCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0,
        "name": "cinnamic acid serotonin amide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:16.07;1:21:17.37;1:22:9.56",
        "pkb": "1:22:-5.51;1:23:-0.39",
        "smiles": "O=C(/C=C/c1ccccc1)NCCc1c[nH]c2ccc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-anhydrogalactofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde; 3,6-anhydro-L-galactofuranose; 3,6-anhydrogalactofuranose",
            "BrachyCyc: CPD-8938",
            "MetaCyc: CPD-8938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.98,
        "deltagerr": 0.52,
        "formula": "C6H10O5",
        "id": "cpd25499",
        "inchikey": "WZYRMLAWNVOIEX-MOJAZDJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "3,6-anhydrogalactofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.35;1:9:14.41;1:10:13.09",
        "pkb": "1:7:-7.65;1:8:-3.89;1:9:-3.52;1:10:-3.65;1:11:-4.20",
        "smiles": "O=C[C@@H](O)[C@@H]1OC[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "agarotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: agarotetraose",
            "BrachyCyc: CPD-8939",
            "MetaCyc: CPD-8939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H38O19",
        "id": "cpd25500",
        "inchikey": "MJQHZNBUODTQTK-WKGBVCLCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.0,
        "name": "agarotetraose",
        "notes": [
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            "EQ"
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        "pka": "1:27:14.77;1:28:13.71;1:29:13.29;1:30:12.59;1:31:12.95;1:32:11.86;1:33:12.25;1:34:11.19",
        "pkb": "1:27:-3.65;1:28:-3.66;1:29:-3.68;1:30:-3.95;1:31:-3.95;1:32:-3.95;1:33:-3.95;1:34:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@H](O)O3)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@@H]([C@@H]2O)[C@@H]3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cinnamoyltyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: cinnamoyltyramine",
            "AraCyc: CPD-8941",
            "BrachyCyc: CPD-8941",
            "CornCyc: CPD-8941",
            "MetaCyc: CPD-8941",
            "PlantCyc: CPD-8941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.94,
        "deltagerr": 1.35,
        "formula": "C17H17NO2",
        "id": "cpd25501",
        "inchikey": "KGOYCHSKGXJDND-DHZHZOJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "cinnamoyltyramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:16.12;1:19:9.50",
        "pkb": "1:19:-5.96;1:20:-0.39",
        "smiles": "O=C(/C=C/c1ccccc1)NCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sinapoyltyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: sinapoyltyramine",
            "AraCyc: CPD-8942",
            "BrachyCyc: CPD-8942",
            "CornCyc: CPD-8942",
            "MetaCyc: CPD-8942",
            "PlantCyc: CPD-8942"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.01,
        "deltagerr": 2.24,
        "formula": "C19H21NO5",
        "id": "cpd25502",
        "inchikey": "IEDBNTAKVGBZEP-VMPITWQZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "sinapoyltyramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.72;1:21:9.72;1:23:9.10",
        "pkb": "1:21:-5.96;1:22:-0.39;1:23:-5.42;1:24:-4.61;1:25:-5.23",
        "smiles": "COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-coumaroyltyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: p-coumaroyltyramine",
            "AraCyc: CPD-8943",
            "BrachyCyc: CPD-8943",
            "CornCyc: CPD-8943",
            "MetaCyc: CPD-8943",
            "PlantCyc: CPD-8943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.8,
        "deltagerr": 1.48,
        "formula": "C17H17NO3",
        "id": "cpd25503",
        "inchikey": "RXGUTQNKCXHALN-BJMVGYQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "p-coumaroyltyramine",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:18:16.16;1:19:9.16;1:20:9.77",
        "pkb": "1:19:-5.95;1:20:-5.96;1:21:-0.39",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-8945",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8945",
            "MetaCyc: CPD-8945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25504",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8945",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-galloylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-galloylglucose",
            "MetaCyc: CPD-8948",
            "PlantCyc: CPD-8948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -210.57,
        "deltagerr": 1.6,
        "formula": "C13H16O10",
        "id": "cpd25505",
        "inchikey": "VGVDLJNNDOFWKT-JEUROIALSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "6-O-galloylglucose",
        "notes": [
            "GC",
            "EQ",
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        "pka": "1:14:10.99;1:15:12.67;1:16:13.42;1:17:8.11;1:18:14.93;1:19:13.97;1:21:11.57",
        "pkb": "1:14:-5.55;1:15:-5.55;1:16:-6.71;1:17:-3.65;1:18:-3.68;1:19:-3.94;1:21:-4.39;1:23:-4.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "cornusiin E",
        "abstract_compound": null,
        "aliases": [
            "Name: cornusiin E",
            "AraCyc: CPD-8950",
            "CornCyc: CPD-8950",
            "MetaCyc: CPD-8950",
            "PlantCyc: CPD-8950"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C82H56O52",
        "id": "cpd25506",
        "inchikey": "DPFDPBNAIOIBJC-YLVKXZTISA-L",
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        "linked_compound": null,
        "mass": 1858.0,
        "name": "cornusiin E",
        "notes": [
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        "pka": "1:102:8.11;1:103:8.52;1:104:7.77;1:105:7.39;1:106:13.45;1:108:9.60;1:110:6.77;1:111:11.23",
        "pkb": "1:102:-6.73;1:103:-6.73;1:104:-6.73;1:105:-6.77;1:106:-6.77;1:108:-6.17;1:110:-6.53;1:111:-5.91",
        "smiles": "O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)O[C@H]5[C@H](OC(=O)c6cc(O)c(O)c(O)c6)O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7[O-])C(=O)O[C@H]6[C@@H]5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c([O-])c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose",
            "MetaCyc: CPD-8952",
            "PlantCyc: CPD-8952"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -753.85,
        "deltagerr": 10.02,
        "formula": "C48H35O30",
        "id": "cpd25507",
        "inchikey": "UZGMNWZQVBQIPC-YHNAUUMRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1092.0,
        "name": "4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose",
        "notes": [
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        "pka": "1:51:11.93;1:59:8.66;1:60:8.36;1:61:7.42;1:62:12.57;1:63:8.09;1:64:7.81;1:65:9.10",
        "pkb": "1:51:-5.55;1:59:-5.91;1:60:-6.71;1:61:-6.71;1:62:-6.71;1:63:-6.71;1:64:-6.71;1:65:-4.77",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose",
            "MetaCyc: CPD-8953",
            "PlantCyc: CPD-8953"
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        "charge": -1,
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        "deltag": -753.85,
        "deltagerr": 10.02,
        "formula": "C48H35O30",
        "id": "cpd25508",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1092.0,
        "name": "2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose",
        "notes": [
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        "pka": "1:51:11.93;1:59:8.66;1:60:8.36;1:61:7.42;1:62:12.57;1:63:8.09;1:64:7.81;1:65:9.10",
        "pkb": "1:51:-5.55;1:59:-5.91;1:60:-6.71;1:61:-6.71;1:62:-6.71;1:63:-6.71;1:64:-6.71;1:65:-4.77",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose",
            "MetaCyc: CPD-8954",
            "PlantCyc: CPD-8954"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -753.85,
        "deltagerr": 10.02,
        "formula": "C48H35O30",
        "id": "cpd25509",
        "inchikey": "ZYDLAYCPLOHXHH-YHNAUUMRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1092.0,
        "name": "3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:11.93;1:59:8.66;1:60:8.36;1:61:7.42;1:62:12.57;1:63:8.09;1:64:7.81;1:65:9.10",
        "pkb": "1:51:-5.55;1:59:-5.91;1:60:-6.71;1:61:-6.71;1:62:-6.71;1:63:-6.71;1:64:-6.71;1:65:-4.77",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose",
            "MetaCyc: CPD-8955",
            "PlantCyc: CPD-8955"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -852.42,
        "deltagerr": 11.13,
        "formula": "C55H39O34",
        "id": "cpd25510",
        "inchikey": "CWFXJAOBRIWZTE-YIVDHKKMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1244.0,
        "name": "2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:67:8.63;1:68:8.34;1:69:7.80;1:70:7.41;1:71:12.37;1:72:8.08;1:73:9.02;1:74:9.68",
        "pkb": "1:67:-5.91;1:68:-6.71;1:69:-6.71;1:70:-6.71;1:71:-6.71;1:72:-6.71;1:73:-4.77;1:74:-4.77",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose",
            "MetaCyc: CPD-8956",
            "PlantCyc: CPD-8956"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -852.42,
        "deltagerr": 11.13,
        "formula": "C55H39O34",
        "id": "cpd25511",
        "inchikey": "KRUHGJUVSMJNKV-YIVDHKKMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1244.0,
        "name": "2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:67:8.63;1:68:8.34;1:69:7.80;1:70:7.41;1:71:12.37;1:72:8.08;1:73:9.02;1:74:9.68",
        "pkb": "1:67:-5.91;1:68:-6.71;1:69:-6.71;1:70:-6.71;1:71:-6.71;1:72:-6.71;1:73:-4.77;1:74:-4.77",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose",
            "MetaCyc: CPD-8957",
            "PlantCyc: CPD-8957"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -852.38,
        "deltagerr": 11.13,
        "formula": "C55H39O34",
        "id": "cpd25512",
        "inchikey": "YZTFXDVTXYKQLP-YIVDHKKMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1244.0,
        "name": "3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:66:8.64;1:68:8.35;1:69:7.42;1:70:12.34;1:71:8.09;1:72:7.80;1:73:9.67;1:74:9.01",
        "pkb": "1:66:-5.91;1:68:-6.71;1:69:-6.71;1:70:-6.71;1:71:-6.71;1:72:-6.71;1:73:-4.78;1:74:-4.77",
        "smiles": "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c([O-])c(O)c4)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-peltatin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-peltatin",
            "MetaCyc: CPD-8960",
            "PlantCyc: CPD-8960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.05,
        "deltagerr": 4.13,
        "formula": "C22H22O8",
        "id": "cpd25513",
        "inchikey": "HLBPOYVRLSXWJJ-PDSMFRHLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.0,
        "name": "beta-peltatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:9.58",
        "pkb": "1:23:-4.93;1:24:-7.12;1:25:-4.28;1:26:-5.46;1:27:-4.73;1:29:-5.09;1:30:-5.91",
        "smiles": "COc1cc([C@@H]2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methoxypodophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methoxypodophyllotoxin",
            "MetaCyc: CPD-8962",
            "PlantCyc: CPD-8962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -195.24,
        "deltagerr": 4.26,
        "formula": "C23H24O9",
        "id": "cpd25514",
        "inchikey": "PDQAOYGENRRPQO-UXDKQJBESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "6-methoxypodophyllotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.79",
        "pkb": "1:24:-3.33;1:25:-7.12;1:26:-4.19;1:27:-6.00;1:28:-4.93;1:29:-4.61;1:31:-5.23;1:32:-5.57",
        "smiles": "COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O,O-dimethyl phosphorothionate",
        "abstract_compound": null,
        "aliases": [
            "Name: O,O-dimethyl phosphorothionate; O,O-dimethylthiophosphate; dimethylthiophosphate",
            "MetaCyc: CPD-8974"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6O3PS",
        "id": "cpd25515",
        "inchikey": "WWJJVKAEQGGYHJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "O,O-dimethyl phosphorothionate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:2.86",
        "pkb": "",
        "smiles": "COP([O-])(=S)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,5,3',4',5'-hexahydroxydiphenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5,3',4',5'-hexahydroxydiphenate; 3,4,5,3',4',5'-hexahydroxydiphenic acid; HHDP; hexahydroxydiphenic acid; hexahydroxydiphenoyl acid",
            "MetaCyc: CPD-17774; CPD-8976"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.36,
        "deltagerr": 3.11,
        "formula": "C14H8O10",
        "id": "cpd25516",
        "inchikey": "MFTSECOLKFLUSD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "3,4,5,3',4',5'-hexahydroxydiphenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.75;1:16:15.29;1:17:8.07;1:18:10.29;1:19:9.11;1:20:12.66;1:21:3.17;1:24:3.82",
        "pkb": "1:15:-6.05;1:16:-6.05;1:17:-6.73;1:18:-6.73;1:19:-6.17;1:20:-6.17",
        "smiles": "O=C([O-])c1cc(O)c(O)c(O)c1-c1c(C(=O)[O-])cc(O)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethylphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylphosphate",
            "ChlamyCyc: CPD-8978",
            "MetaCyc: CPD-8978"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -195.91,
        "deltagerr": 0.32,
        "formula": "C2H5O4P",
        "id": "cpd25517",
        "inchikey": "ZJXZSIYSNXKHEA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "ethylphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:1.80;1:5:6.83",
        "pkb": "",
        "smiles": "CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "succanimate",
        "abstract_compound": null,
        "aliases": [
            "Name: succanimate; succanimic acid; succinamate; succinamic acid",
            "EcoCyc: CPD-8979",
            "MetaCyc: CPD-8979"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.57,
        "deltagerr": 0.51,
        "formula": "C4H6NO3",
        "id": "cpd25518",
        "inchikey": "JDVPQXZIJDEHAN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "succanimate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.07;1:8:4.19",
        "pkb": "1:6:-2.00",
        "smiles": "NC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylasparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylasparagine; N2-acetyl-L-asparagine; Nalpha-acetyl-L-asparagine",
            "MetaCyc: CPD-8980"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -67.07,
        "deltagerr": 0.71,
        "formula": "C6H9N2O4",
        "id": "cpd25519",
        "inchikey": "HXFOXFJUNFFYMO-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "N-acetylasparagine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.78;1:8:13.66;1:11:3.64",
        "pkb": "1:9:-1.89;1:10:-2.74",
        "smiles": "CC(=O)N[C@@H](CC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nbeta-L-aspartyl-phenylalanine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Nbeta-L-aspartyl-phenylalanine methyl ester",
            "MetaCyc: CPD-8982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.3,
        "deltagerr": 0.97,
        "formula": "C14H18N2O5",
        "id": "cpd25520",
        "inchikey": "SHHIPKDJQYIJJF-QWRGUYRKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "Nbeta-L-aspartyl-phenylalanine methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.34;1:19:1.92",
        "pkb": "1:15:8.43;1:17:-3.01;1:20:-7.53",
        "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-fluoro-2,4-dinitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-fluoro-2,4-dinitrobenzene; FDNB",
            "MetaCyc: CPD-8983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3FN2O4",
        "id": "cpd25521",
        "inchikey": "LOTKRQAVGJMPNV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "1-fluoro-2,4-dinitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.13",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-apiofuranosyl-(1->6)-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-beta-apiofuranosyl-glucopyranose; acuminose; beta-D-apiofuranosyl-(1->6)-D-glucose",
            "BrachyCyc: CPD-9004",
            "MetaCyc: CPD-9004",
            "PlantCyc: CPD-9004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.43,
        "deltagerr": 0.61,
        "formula": "C11H20O10",
        "id": "cpd25522",
        "inchikey": "MRAAUGYJHQVNBA-GYIKDEIJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "beta-D-apiofuranosyl-(1->6)-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.36;1:13:13.20;1:14:14.74;1:15:13.75;1:16:11.91;1:17:11.19;1:18:12.64",
        "pkb": "1:12:-3.14;1:13:-3.65;1:14:-3.68;1:15:-3.94;1:16:-4.04;1:17:-4.39;1:18:-4.03;1:19:-4.35",
        "smiles": "OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole",
            "AraCyc: CPD-9005",
            "CornCyc: CPD-9005",
            "MetaCyc: CPD-9005"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -254.58,
        "deltagerr": 1.42,
        "formula": "C9H11N3O9P",
        "id": "cpd25523",
        "inchikey": "JHLXDWGVSYMXPL-XVFCMESISA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.91;1:13:13.98;1:14:12.46;1:15:2.26;1:17:1.18;1:18:6.46",
        "pkb": "1:10:5.83;1:11:-1.16;1:13:-3.67;1:14:-3.85;1:21:-4.68",
        "smiles": "O=C([O-])Nc1cncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acid Phosphate Fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: Acid Phosphate Fluoride; Fluoride, Acid Phosphate; Fluoride, Acidulated Phosphate; NaPO3F; Phosphate Fluoride, Acidulated; acidulated phosphate fluoride",
            "CornCyc: CPD-9010",
            "MetaCyc: CPD-9010",
            "PlantCyc: CPD-9010",
            "SoyCyc: CPD-9010"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -261.97,
        "deltagerr": 0.5,
        "formula": "HFNaO4P",
        "id": "cpd25524",
        "inchikey": "CKVCFYYFFUHCDP-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.967,
        "name": "Acid Phosphate Fluoride",
        "notes": [
            "GC"
        ],
        "pka": "1:3:12.90;1:4:1.80;1:5:6.95;2:1:3.09;3:1:3.17",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O.[F-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nbeta-acetylstreptothricin F",
        "abstract_compound": null,
        "aliases": [
            "Name: Nbeta-acetylstreptothricin F",
            "MetaCyc: CPD-9012"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -250.02,
        "deltagerr": 5.1,
        "formula": "C21H38N8O9",
        "id": "cpd25525",
        "inchikey": "KNRGVMKMLCZEDK-RFCOGPCLSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.0,
        "name": "Nbeta-acetylstreptothricin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.16;1:24:13.58;1:26:12.35;1:30:14.59;1:32:14.10;1:34:13.07",
        "pkb": "1:22:9.90;1:29:7.47;1:30:-2.98;1:32:-3.18;1:34:-3.53",
        "smiles": "CC(=O)NC(CCC[NH3+])CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1[NH+]=C1NC2C(=O)NCC(O)C2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formiminoalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: formiminoalanine",
            "MetaCyc: CPD-9013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.97,
        "deltagerr": 1.46,
        "formula": "C4H8N2O2",
        "id": "cpd25526",
        "inchikey": "PYVSCWXYQWXOMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "formiminoalanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:2.91",
        "pkb": "1:5:10.94;1:6:-9.91",
        "smiles": "CC(NC=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formiminoglycine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: formiminoglycine methyl ester",
            "MetaCyc: CPD-9014"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 34.09,
        "deltagerr": 0.94,
        "formula": "C4H11N2O2",
        "id": "cpd25527",
        "inchikey": "JUQBPTASTJGCOF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "formiminoglycine methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:8.24;1:6:2.38;1:7:-7.42",
        "smiles": "COC(=O)CNC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-deaminotetrahydrofolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-deaminotetrahydrofolate",
            "MetaCyc: CPD-9015"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 21.4,
        "deltagerr": 1.96,
        "formula": "C19H20N6O7",
        "id": "cpd25528",
        "inchikey": "PYMHUTZITGQKAY-RYUDHWBXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.0,
        "name": "2-hydroxy-2-deaminotetrahydrofolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:15.90;1:24:13.45;1:27:4.19;1:31:3.46;1:32:5.77",
        "pkb": "1:20:2.77;1:28:-2.04;1:32:-6.84",
        "smiles": "O=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3[nH]c([O-])[nH+]c(=O)c3N2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,8-dihydroxypurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,8-dihydroxypurine",
            "BrachyCyc: CPD-9016",
            "DF_Athaliana: CPD-9016",
            "MetaCyc: CPD-9016",
            "PlantCyc: CPD-9016",
            "SoyCyc: CPD-9016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.56,
        "deltagerr": 2.63,
        "formula": "C5H6N4O2",
        "id": "cpd25529",
        "inchikey": "UFOMXOFPHORATB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "6,8-dihydroxypurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.72;1:10:10.58;1:11:8.53",
        "pkb": "1:7:2.41;1:9:0.40;1:11:-9.79",
        "smiles": "OC1=NCNc2nc(O)[nH]c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-hydroxypurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxypurine",
            "BrachyCyc: CPD-9017",
            "DF_Athaliana: CPD-9017",
            "MetaCyc: CPD-9017",
            "PlantCyc: CPD-9017",
            "SoyCyc: CPD-9017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.46,
        "deltagerr": 0.66,
        "formula": "C5H4N4O",
        "id": "cpd25530",
        "inchikey": "YPDSIEMYVQERLJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "8-hydroxypurine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.98;1:10:8.30",
        "pkb": "1:6:1.62;1:9:-4.39",
        "smiles": "Oc1nc2ncncc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-methylenetetrahydropteroyltriglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-methylenetetrahydropteroyltriglutamate",
            "MetaCyc: CPD-9018",
            "PlantCyc: CPD-9018",
            "SoyCyc: CPD-9018"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 106.07,
        "deltagerr": 2.13,
        "formula": "C21H22N6O6",
        "id": "cpd25531",
        "inchikey": "UNLXWTBROHQLDM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "5,10-methylenetetrahydropteroyltriglutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:15.84;1:25:10.70;1:28:3.83;1:32:3.08",
        "pkb": "1:22:5.83;1:27:2.43;1:30:-1.15",
        "smiles": "Nc1cc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)CC1CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-methylenetetrahydropteroate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-methylenetetrahydropteroate",
            "MetaCyc: CPD-9019",
            "PlantCyc: CPD-9019",
            "SoyCyc: CPD-9019"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 13.33,
        "deltagerr": 2.96,
        "formula": "C15H15N6O3",
        "id": "cpd25532",
        "inchikey": "KUVCSZHOXGXQDI-SNVBAGLBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "5,10-methylenetetrahydropteroate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.62;1:17:19.86;1:19:7.81;1:23:4.69",
        "pkb": "1:16:-3.44;1:18:0.67;1:20:-2.83",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)[O-])cc3)C[C@H]1CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydropteroate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydropteroate",
            "MetaCyc: CPD-9020",
            "PlantCyc: CPD-9020",
            "SoyCyc: CPD-9020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.99,
        "deltagerr": 2.8,
        "formula": "C14H15N6O3",
        "id": "cpd25533",
        "inchikey": "OXIZGFYJYJOABB-VIFPVBQESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "tetrahydropteroate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:17.62;1:16:19.24;1:17:19.78;1:20:7.82;1:22:4.74",
        "pkb": "1:15:-3.23;1:16:2.52;1:18:-9.18;1:19:0.72",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxypurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxypurine",
            "MetaCyc: CPD-9023",
            "PlantCyc: CPD-9023",
            "SoyCyc: CPD-9023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.31,
        "deltagerr": 2.71,
        "formula": "C5H4N4O",
        "id": "cpd25534",
        "inchikey": "CRIZPXKICGBNKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "2-hydroxypurine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.85;1:10:16.09",
        "pkb": "1:6:-0.72;1:8:2.50;1:10:-7.62",
        "smiles": "Oc1ncc2[nH]cnc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "allopurinol",
        "abstract_compound": null,
        "aliases": [
            "Name: allopurinol",
            "AraCyc: CPD-9024",
            "CornCyc: CPD-9024",
            "MetaCyc: CPD-9024",
            "PlantCyc: CPD-9024",
            "SoyCyc: CPD-9024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.08,
        "deltagerr": 2.57,
        "formula": "C5H4N4O",
        "id": "cpd25535",
        "inchikey": "OFCNXPDARWKPPY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.0,
        "name": "allopurinol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:7.83;1:9:15.23",
        "pkb": "1:6:0.09;1:7:-5.06",
        "smiles": "O=c1ncnc2[nH][nH]cc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate; 5-formyl-3-hydroxy-2-methylpyidine-4-carboxylic acid; 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate; 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid; FHMPC",
            "MetaCyc: CPD-9026"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.23,
        "deltagerr": 0.91,
        "formula": "C8H6NO4",
        "id": "cpd25536",
        "inchikey": "JTWNWNJMNSJYDL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.59;1:13:4.29",
        "pkb": "1:9:2.65;1:10:-7.71;1:11:-6.16",
        "smiles": "Cc1ncc(C=O)c(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hexanoyl-D,L-homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hexanoyl-D,L-homoserine lactone",
            "MetaCyc: CPD-9029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.02,
        "deltagerr": 1.03,
        "formula": "C10H17NO3",
        "id": "cpd25537",
        "inchikey": "ZJFKKPDLNLCPNP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "N-hexanoyl-D,L-homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.57",
        "pkb": "1:12:-1.34;1:13:-7.46",
        "smiles": "CCCCCC(=O)NC1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylnicotinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methylnicotinate",
            "MetaCyc: CPD-9030"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.12,
        "deltagerr": 0.76,
        "formula": "C7H6NO2",
        "id": "cpd25538",
        "inchikey": "RZOKQIPOABEQAM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "6-methylnicotinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:1.97",
        "pkb": "1:8:5.82",
        "smiles": "Cc1ccc(C(=O)[O-])cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cobalt-dihydrosirohydrochlorin",
        "abstract_compound": null,
        "aliases": [
            "Name: cobalt-dihydrosirohydrochlorin; cobalt-precorrin 2; cobalt-precorrin-2",
            "BiGG: copre2",
            "MetaCyc: CPD-9039",
            "PoplarCyc: CPD-9039",
            "SoyCyc: CPD-9039",
            "iAF692: copre2"
        ],
        "charge": -9,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H37CoN4O16",
        "id": "cpd25539",
        "inchikey": "LSYVTVRLOVEXCI-URAPKPMPSA-E",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.0,
        "name": "cobalt-dihydrosirohydrochlorin",
        "notes": [
            "GC"
        ],
        "pka": "1:48:3.30;1:50:2.93;1:52:3.77;1:54:3.98;1:56:4.20;1:58:3.56;1:60:4.83;1:62:4.45",
        "pkb": "",
        "smiles": "C[C@@]1(CC(=O)[O-])C2=CC3=[N+]4C(=Cc5c(CC(=O)[O-])c(CCC(=O)[O-])c6n5[Co-2]45N2C(=Cc2c(CC(=O)[O-])c(CCC(=O)[O-])c(n25)C6)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monomethyl proline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-L-proline; monomethyl L-proline; monomethyl proline",
            "MetaCyc: CPD-904"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.06,
        "deltagerr": 1.99,
        "formula": "C6H11NO2",
        "id": "cpd25540",
        "inchikey": "CWLQUGTUXBXTLF-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "monomethyl proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:1.76",
        "pkb": "1:7:8.54",
        "smiles": "C[NH+]1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cobalt-precorrin-8x",
        "abstract_compound": null,
        "aliases": [
            "Name: cobalt-precorrin-8; cobalt-precorrin-8x",
            "MetaCyc: CPD-9045"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H52CoN4O14",
        "id": "cpd25541",
        "inchikey": "DPVDDBUQBNNVPO-WTEINHRPSA-F",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 939.0,
        "name": "cobalt-precorrin-8x",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.81;1:51:4.08;1:53:3.21;1:55:3.58;1:57:3.85;1:59:4.96;1:61:4.58;1:63:4.31",
        "pkb": "",
        "smiles": "CC1=C2[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@]3(C)[C@H]4[C@H](CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C5=[N+]4[Co-2]4(N23)[N+]2=C1[C@@](C)(CC(=O)[O-])C(CCC(=O)[O-])=C2C[C@@]1(C)C(C)=C(CCC(=O)[O-])C(=[N+]14)C5C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-dipyridyl disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-dipyridyl disulfide; 4,4'-dithiodipyridine; Pyridine, 4,4'-dithiobis-",
            "AraCyc: CPD-9046",
            "MetaCyc: CPD-9046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 170.72,
        "deltagerr": 2.43,
        "formula": "C10H8N2S2",
        "id": "cpd25542",
        "inchikey": "UHBAPGWWRFVTFS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "4,4'-dipyridyl disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.60;1:12:3.99",
        "smiles": "c1cc(SSc2ccncc2)ccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-2-deoxy-D-glucitol 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-2-deoxy-6-O-phosphono-D-glucitol; 2-amino-2-deoxy-D-glucitol 6-phosphate; 2-amino-2-deoxy-glucitol 6-phosphate; 2-amino-2-deoxyglucitol 6-phosphate; 2-amino-2-deoxyglucitol-6-phosphate; 2-deoxy-2-amino glucitol-6-phosphate; 2-deoxy-2-amino-D-glucitol 6-phosphate",
            "AraCyc: CPD-9051",
            "EcoCyc: CPD-9051",
            "MetaCyc: CPD-9051"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -247.56,
        "deltagerr": 0.46,
        "formula": "C6H15NO8P",
        "id": "cpd25543",
        "inchikey": "LBNVXZROMBUNNQ-SLPGGIOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.0,
        "name": "2-amino-2-deoxy-D-glucitol 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.40;1:9:13.85;1:10:14.79;1:11:12.81;1:12:1.49;1:13:6.51",
        "pkb": "1:7:8.61;1:8:-2.78;1:9:-3.54;1:10:-3.47;1:11:-3.63",
        "smiles": "[NH3+][C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-sorbosone 1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-sorbosone 1,4-lactone; L-sorbosone furanose form",
            "AraCyc: CPD-9055",
            "BrachyCyc: CPD-9055",
            "MetaCyc: CPD-9055",
            "PlantCyc: CPD-9055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.63,
        "deltagerr": 0.49,
        "formula": "C6H10O6",
        "id": "cpd25544",
        "inchikey": "MTSKWRIATJSKFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "L-sorbosone 1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.54;1:8:13.45;1:9:12.26;1:11:10.54",
        "pkb": "1:7:-2.97;1:8:-3.53;1:9:-4.03;1:10:-9.29;1:11:-4.75;1:12:-4.42",
        "smiles": "O=C1C(O)OC(C(O)CO)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-sorbosone 2,6-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-sorbosone 2,6-lactone; L-sorbosone pyranose form",
            "AraCyc: CPD-9056",
            "BrachyCyc: CPD-9056",
            "MetaCyc: CPD-9056",
            "PlantCyc: CPD-9056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.94,
        "deltagerr": 0.45,
        "formula": "C6H10O6",
        "id": "cpd25545",
        "inchikey": "YOWZFXGYLFJKGZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "L-sorbosone 2,6-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.58;1:9:14.91;1:10:12.60;1:11:9.44",
        "pkb": "1:7:-8.38;1:8:-3.53;1:9:-3.68;1:10:-4.08;1:11:-5.23;1:12:-4.41",
        "smiles": "O=CC1(O)OCC(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-heptanol; heptanol; heptyl alcohol",
            "MetaCyc: CPD-9057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 121.57,
        "deltagerr": 0.53,
        "formula": "C7H16O",
        "id": "cpd25546",
        "inchikey": "BBMCTIGTTCKYKF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "heptanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.84",
        "pkb": "1:8:-1.99",
        "smiles": "CCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nitrobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nitrobenzaldehyde; o-nitrobenzaldehyde",
            "MetaCyc: CPD-9059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5NO3",
        "id": "cpd25547",
        "inchikey": "CMWKITSNTDAEDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "2-nitrobenzaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:-7.45",
        "smiles": "O=Cc1ccccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-mannono-gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: D-mannonic acid-1,4-lactone; D-mannonic acid-gamma-lactone; D-mannono-1,4-lactone; D-mannono-gamma-lactone",
            "MetaCyc: CPD-9062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.97,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
        "id": "cpd25548",
        "inchikey": "SXZYCXMUPBBULW-SQOUGZDYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "D-mannono-gamma-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.54;1:8:13.17;1:9:13.93;1:10:11.62",
        "pkb": "1:7:-2.97;1:8:-3.53;1:9:-3.74;1:10:-4.26;1:11:-7.45",
        "smiles": "O=C1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-desacetyl-2-hydroxyethyl bacteriochlorophyllide a,",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-desacetyl-2-hydroxyethyl bacteriochlorophyllide a,; 3-deacetyl-3-(1-hydroxyethyl)bacteriochlorophyllide a; 3-hydroxyethylbacteriochlorophyllide",
            "MetaCyc: CPD-9065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H37MgN4O6",
        "id": "cpd25549",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.005,
        "name": "2-desacetyl-2-hydroxyethyl bacteriochlorophyllide a,",
        "notes": [
            "GC"
        ],
        "pka": "1:31:12.57;1:40:14.84;1:42:3.87",
        "pkb": "1:40:-2.87;1:43:-8.19;1:44:-7.13",
        "smiles": "CC[C@H]1C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)[O-])C(=C5C(C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-dibromo-2,3-butanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-dibromo-2,3-butanedione; 2,2'-Dibromobiacetyl",
            "MetaCyc: CPD-9077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4Br2O2",
        "id": "cpd25550",
        "inchikey": "RZMOICJDRADLCT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "1,4-dibromo-2,3-butanedione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:13.94;1:2:19.09",
        "pkb": "1:7:-9.24",
        "smiles": "O=C(CBr)C(=O)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-hexanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-hexanedione",
            "MetaCyc: CPD-9078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.48,
        "deltagerr": 0.44,
        "formula": "C6H10O2",
        "id": "cpd25551",
        "inchikey": "KVFQMAZOBTXCAZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "3,4-hexanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.40",
        "pkb": "1:7:-8.45",
        "smiles": "CCC(=O)C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-heptanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-heptanedione; Acetyl pentanoyl; Acetyl valeryl; acetyl pentanoyl; acetyl valeryl",
            "MetaCyc: CPD-9080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.64,
        "deltagerr": 0.5,
        "formula": "C7H12O2",
        "id": "cpd25552",
        "inchikey": "FJPGAMCQJNLTJC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2,3-heptanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.26",
        "pkb": "1:9:-8.39",
        "smiles": "CCCCC(=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-hexanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-hexanedione; Acetylbutyryl; Methyl propyl diketone; acetylbutyryl; methyl propyl diketone",
            "MetaCyc: CPD-9081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.48,
        "deltagerr": 0.44,
        "formula": "C6H10O2",
        "id": "cpd25553",
        "inchikey": "MWVFCEVNXHTDNF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "2,3-hexanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.26",
        "pkb": "1:8:-8.39",
        "smiles": "CCCC(=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-benzylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-benzylpyridine; Pyridine, 4-(phenylmethyl)-; gamma-Benzylpyridine",
            "MetaCyc: CPD-9082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 179.78,
        "deltagerr": 1.26,
        "formula": "C12H11N",
        "id": "cpd25554",
        "inchikey": "DBOLXXRVIFGDTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "4-benzylpyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:5.32",
        "smiles": "c1ccc(Cc2ccncc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cob(I)yrate",
        "abstract_compound": null,
        "aliases": [
            "Name: cob(I)yrate; cob(I)yric acid; cobyrate; cobyric acid; cobyrinate-abcdeg-hexamide",
            "MetaCyc: CPD-9083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H65CoN10O8",
        "id": "cpd25555",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 933.001,
        "name": "cob(I)yrate",
        "notes": [
            "GC"
        ],
        "pka": "1:63:4.34",
        "pkb": "1:52:-3.71;1:53:-6.71;1:55:3.61;1:59:-0.95;1:60:-1.44;1:61:-0.46",
        "smiles": "CC1=C2N3=C(C=C4N5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)[O-])[C@]6(C)N(=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)~[Co+]7~5~3)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "geranylgeranyl-bacteriochlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: geranylgeranyl bacteriochlorophyllide a; geranylgeranyl-bacteriochlorophyll a",
            "BrachyCyc: CPD-9088",
            "MetaCyc: CPD-9088"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H67MgN4O6",
        "id": "cpd25556",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.0,
        "name": "geranylgeranyl-bacteriochlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.81;1:51:12.57",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "CC[C@H]1C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrogeranylgeranyl-bacteriochlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrogeranylgeranyl bacteriochlorophyll a; dihydrogeranylgeranyl-bacteriochlorophyll a; phyta-2,10,14-trienyl bacteriochlorophyllide a",
            "BrachyCyc: CPD-9089",
            "MetaCyc: CPD-9089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H70MgN4O6",
        "id": "cpd25557",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 907.486,
        "name": "dihydrogeranylgeranyl-bacteriochlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.81;1:51:12.57",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "CC[C@H]1C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CC/C=C(\\C)CCC=C(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrogeranylgeranyl-bacteriochlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: phyta-2,14-dienyl bacteriochlorophyllide a; tetrahydrogeranylgeranyl bacteriochlorophyll a; tetrahydrogeranylgeranyl-bacteriochlorophyll a",
            "BrachyCyc: CPD-9090",
            "MetaCyc: CPD-9090"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H72MgN4O6",
        "id": "cpd25558",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 909.502,
        "name": "tetrahydrogeranylgeranyl-bacteriochlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.81;1:51:12.57",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "CC[C@H]1C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacteriochlorophyll d",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-9093; bacteriochlorophyll d",
            "MetaCyc: CPD-9093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25559",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "bacteriochlorophyll d",
        "notes": [
            "GC"
        ],
        "pka": "1:22:16.17;1:53:14.83",
        "pkb": "1:53:-2.86;1:54:-7.75;1:55:-6.95",
        "smiles": "*Cc1c2c3n4c1C=c1c(CC(*)*)c(C)c5[nH]1~[Mg]41n4c(c(C)c(C(C)O)c4C=5)C=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacteriochlorophyll e",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-9094; bacteriochlorophyll e",
            "MetaCyc: CPD-9094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25560",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "bacteriochlorophyll e",
        "notes": [
            "GC"
        ],
        "pka": "1:22:16.17;1:55:14.85",
        "pkb": "1:54:-7.30;1:55:-2.86;1:56:-7.87;1:57:-6.77",
        "smiles": "*Cc1c2c3n4c1C=c1c(CC(*)*)c(C=O)c5[nH]1~[Mg]41n4c(c(C(C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacteriochlorophyll g",
        "abstract_compound": null,
        "aliases": [
            "Name: bacteriochlorophyll g",
            "MetaCyc: CPD-9095"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H60MgN4O5",
        "id": "cpd25561",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 821.353,
        "name": "bacteriochlorophyll g",
        "notes": [
            "GC"
        ],
        "pka": "1:46:12.58",
        "pkb": "1:55:-6.78;1:56:-8.22;1:57:-7.36",
        "smiles": "*Cc1c2c3n4c1C=c1c(CC(*)*)c(C)c5[nH]1~[Mg]41n4c(c(C)c(C=C)c4C=5)C=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3[C@@H](C(=O)OC)C2=O)N4~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacteriophaeophytin a",
        "abstract_compound": null,
        "aliases": [
            "Name: bacteriophaeophytin a; bacteriopheophytin a",
            "BrachyCyc: CPD-9096",
            "MetaCyc: CPD-9096"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H76N4O6",
        "id": "cpd25562",
        "inchikey": "KWOZSBGNAHVCKG-DNVABSISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 887.0,
        "name": "bacteriophaeophytin a",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.05;1:51:11.72;1:57:14.36;1:59:16.99",
        "pkb": "1:56:6.32;1:58:4.54;1:61:-6.86;1:63:-7.50",
        "smiles": "CCC1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)C1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "geranylgeranyl-bacteriopheophytin",
        "abstract_compound": null,
        "aliases": [
            "Name: geranylgeranyl bacteriopheophytin; geranylgeranyl-bacteriopheophytin",
            "BrachyCyc: CPD-9098",
            "MetaCyc: CPD-9098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H70N4O6",
        "id": "cpd25563",
        "inchikey": "MWLNWZTUKAFHNF-DGOYKFSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.0,
        "name": "geranylgeranyl-bacteriopheophytin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.72;1:51:11.60;1:57:16.08;1:59:15.17",
        "pkb": "1:56:5.78;1:58:4.51;1:61:-6.86;1:63:-7.50",
        "smiles": "CCC1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)C1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrogeranylgeranyl-bacteriopheophytin",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrogeranylgeranyl bacteriopheophytin; dihydrogeranylgeranyl-bacteriopheophytin",
            "BrachyCyc: CPD-9099",
            "MetaCyc: CPD-9099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H72N4O6",
        "id": "cpd25564",
        "inchikey": "CZTZVLUTCHMQIO-ZAKOCPOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 883.0,
        "name": "dihydrogeranylgeranyl-bacteriopheophytin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.05;1:51:11.72;1:57:14.36;1:59:16.99",
        "pkb": "1:56:6.32;1:58:4.54;1:61:-6.86;1:63:-7.50",
        "smiles": "CCC1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)C1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrogeranylgeranyl-bacteriopheophytin",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydrogeranylgeranyl bacteriopheophytin; tetrahydrogeranylgeranyl-bacteriopheophytin",
            "BrachyCyc: CPD-9100",
            "MetaCyc: CPD-9100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H74N4O6",
        "id": "cpd25565",
        "inchikey": "DWXKAXDNMARDHM-DNVABSISSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 885.0,
        "name": "tetrahydrogeranylgeranyl-bacteriopheophytin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.05;1:51:11.72;1:57:14.36;1:59:16.99",
        "pkb": "1:56:6.32;1:58:4.54;1:61:-6.86;1:63:-7.50",
        "smiles": "CCC1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)C1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol; (Z,Z)-farnesol; 2-cis,6-cis-farnesol; cis,cis-Farnesol",
            "MetaCyc: CPD-9101",
            "PlantCyc: CPD-9101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.46,
        "deltagerr": 1.65,
        "formula": "C15H26O",
        "id": "cpd25566",
        "inchikey": "CRDAMVZIKSXKFV-FBXUGWQNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.33",
        "pkb": "1:16:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C\\CC/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol; (E,Z)-farnesol; 2-trans,6-cis-farnesol; trans,cis-Farnesol",
            "MetaCyc: CPD-9102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.46,
        "deltagerr": 1.65,
        "formula": "C15H26O",
        "id": "cpd25567",
        "inchikey": "CRDAMVZIKSXKFV-GNESMGCMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.33",
        "pkb": "1:16:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C\\CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "binuclear-iron-cluster",
        "abstract_compound": null,
        "aliases": [
            "Name: binuclear-iron-cluster",
            "MetaCyc: CPD-9103",
            "PlantCyc: CPD-9103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25568",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "binuclear-iron-cluster",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-butene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-butene; alpha-butylene; butylene; ethylethylene; n-butene; n-butylene",
            "MetaCyc: CPD-9111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 116.27,
        "deltagerr": 0.52,
        "formula": "C5H10",
        "id": "cpd25569",
        "inchikey": "YWAKXRMUMFPDSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 70.0,
        "name": "alpha-butene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nitrophenylgalactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nitrophenylgalactoside; ONPG; o-nitrophenyl-beta-galactoside",
            "EcoCyc: CPD-9115",
            "MetaCyc: CPD-9115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd25570",
        "inchikey": "KUWPCJHYPSUOFW-SCWFEDMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "2-nitrophenylgalactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.03;1:15:13.20;1:16:14.42;1:17:12.20",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:20:-5.49;1:21:-4.33",
        "smiles": "O=[N+]([O-])c1ccccc1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl-beta-D-galactopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl-beta-D-galactopyranoside; phenyl-beta-galactoside",
            "MetaCyc: CPD-9117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -168.38,
        "deltagerr": 1.74,
        "formula": "C12H16O6",
        "id": "cpd25571",
        "inchikey": "NEZJDVYDSZTRFS-SCWFEDMQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "phenyl-beta-D-galactopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.03;1:14:13.20;1:15:14.42;1:16:12.20",
        "pkb": "1:13:-2.98;1:14:-3.65;1:15:-3.68;1:16:-3.95;1:17:-5.36;1:18:-4.30",
        "smiles": "OC[C@H]1OC(Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-3-methylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-methylphenol; 2-amino-m-cresol",
            "MetaCyc: CPD-9130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.15,
        "deltagerr": 1.05,
        "formula": "C7H9NO",
        "id": "cpd25572",
        "inchikey": "FEDLEBCVFZMHBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "2-amino-3-methylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.47",
        "pkb": "1:8:4.42;1:9:-6.02",
        "smiles": "Cc1cccc(O)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-chlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-chlorophenol",
            "MetaCyc: CPD-9131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.25,
        "deltagerr": 1.04,
        "formula": "C6H6ClNO",
        "id": "cpd25573",
        "inchikey": "SWFNPENEBHAHEB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "2-amino-4-chlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.76",
        "pkb": "1:8:3.48;1:9:-6.33",
        "smiles": "Nc1cc(Cl)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "toluene diisocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: toluene diisocyanate",
            "MetaCyc: CPD-9139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H6N2O2",
        "id": "cpd25574",
        "inchikey": "RUELTTOHQODFPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "toluene diisocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-8.06;1:11:-9.05",
        "smiles": "Cc1c(N=C=O)cccc1N=C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-4-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-4-nitrophenol; 4-nitro-3-cresol; 4-nitro-5-methylphenol; 4-nitro-m-cresol; 5-hydroxy-2-nitrotoluene",
            "MetaCyc: CPD-9140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO3",
        "id": "cpd25575",
        "inchikey": "PIIZYNQECPTVEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "3-methyl-4-nitrophenol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:7.23",
        "pkb": "1:9:-7.13",
        "smiles": "Cc1cc(O)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-4-nitrocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-4-nitrocatechol; 3M4NC",
            "MetaCyc: CPD-9142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO4",
        "id": "cpd25576",
        "inchikey": "IDTXJDQVEWSWDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "3-methyl-4-nitrocatechol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:7.39;1:10:11.43",
        "pkb": "1:9:-7.47;1:10:-6.40",
        "smiles": "Cc1c([N+](=O)[O-])ccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-nitro-6-oxohepta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-5-nitro-6-oxohepta-2,4-dienoate; 2-hydroxy-5-nitro-6-oxohepta-2,4-dienoic acid; HNOHA",
            "MetaCyc: CPD-9143"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6NO6",
        "id": "cpd25577",
        "inchikey": "SAODYNZARMXJOU-BUSIMMOISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.0,
        "name": "2-hydroxy-5-nitro-6-oxohepta-2,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.47;1:10:10.92;1:11:3.02",
        "pkb": "1:10:-6.44",
        "smiles": "CC(=O)/C(=C\\C=C(\\O)C(=O)[O-])[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-nitropenta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-5-nitropenta-2,4-dienoate; 2-hydroxy-5-nitropenta-2,4-dienoic acid; HNPA",
            "MetaCyc: CPD-9144"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4NO5",
        "id": "cpd25578",
        "inchikey": "AWIWLUIOYDCPBC-ZPUQHVIOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "2-hydroxy-5-nitropenta-2,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.10;1:9:3.02",
        "pkb": "1:7:-6.37",
        "smiles": "O=C([O-])/C(O)=C\\C=C\\[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxylaminotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxylaminotoluene",
            "MetaCyc: CPD-9146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.03,
        "deltagerr": 1.0,
        "formula": "C7H9NO",
        "id": "cpd25579",
        "inchikey": "AGJOAIMUXIQLCN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "4-hydroxylaminotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.61;1:9:15.15",
        "pkb": "1:8:5.67;1:9:-2.73",
        "smiles": "Cc1ccc(NO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-methylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-5-methylphenol; 2-hydroxy-4-methylaniline; 4-amino-3-hydroxytoluene; 6-amino-m-cresol",
            "MetaCyc: CPD-9147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.15,
        "deltagerr": 1.05,
        "formula": "C7H9NO",
        "id": "cpd25580",
        "inchikey": "HCPJEHJGFKWRFM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "2-amino-5-methylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.43",
        "pkb": "1:8:4.92;1:9:-6.03",
        "smiles": "Cc1ccc(N)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-methyl-muconate semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-amino-5-methyl-6-oxohexa-2,4-dienoate; (2Z,4E)-2-amino-5-methyl-muconate semialdehyde; (2Z,4E)-2-amino-5-methyl-muconic semialdehyde; 2-amino-5-methyl-muconate semialdehyde; 2-amino-5-methyl-muconic semialdehyde",
            "MetaCyc: CPD-9148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.19,
        "deltagerr": 0.92,
        "formula": "C7H9NO3",
        "id": "cpd25581",
        "inchikey": "RJEIXJLDJPPFTI-JGJYBARTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "2-amino-5-methyl-muconate semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.20",
        "pkb": "1:8:7.82;1:9:-5.31",
        "smiles": "C/C(C=O)=C\\C=C(/[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methyl-picolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methyl-picolinate; 5-methyl-picolinic acid",
            "MetaCyc: CPD-9149"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.12,
        "deltagerr": 0.76,
        "formula": "C7H6NO2",
        "id": "cpd25582",
        "inchikey": "HWMYXZFRJDEBKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "5-methyl-picolinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:1.15",
        "pkb": "1:8:5.79",
        "smiles": "Cc1ccc(C(=O)[O-])nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-methyl-muconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-amino-5-methyl-muconate; (2Z,4E)-2-amino-5-methyl-muconic acid; 2-amino-5-methyl-muconate; 2-amino-5-methyl-muconic acid",
            "MetaCyc: CPD-9150"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.24,
        "deltagerr": 0.84,
        "formula": "C7H8NO4",
        "id": "cpd25583",
        "inchikey": "GGEDKFZSIJEMTA-HZDAAVBUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "2-amino-5-methyl-muconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.45;1:12:4.32",
        "pkb": "1:8:8.28",
        "smiles": "C/C(=C\\C=C(/[NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-chloro-4-nitrosobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-chloro-4-nitrosobenzene; 4-chloronitrosobenzene; p-chloronitrosobenzene; p-nitrobenzyl chloride; p-nitrosochlorobenzene",
            "MetaCyc: CPD-9155"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4ClNO",
        "id": "cpd25584",
        "inchikey": "IEYSGPZUULPJPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "1-chloro-4-nitrosobenzene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:1.49",
        "smiles": "O=Nc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-chloro-4-hydroxylaminobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-chloro-4-hydroxylaminobenzene; 4-chlorohydroxylaminobenzene; p-chlorohydroxylaminobenzene",
            "MetaCyc: CPD-9156"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.76,
        "deltagerr": 1.08,
        "formula": "C6H6ClNO",
        "id": "cpd25585",
        "inchikey": "VVQDMDRAUXFEND-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "1-chloro-4-hydroxylaminobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.66;1:9:15.05",
        "pkb": "1:8:4.92;1:9:-2.78",
        "smiles": "ONc1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-chlorophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-5-chlorophenol; 2-amino-5-chlorophenol",
            "KEGG: C20669",
            "MetaCyc: CPD-9158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.25,
        "deltagerr": 1.04,
        "formula": "C6H6ClNO",
        "id": "cpd25586",
        "inchikey": "FZCQMIRJCGWWCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "2-amino-5-chlorophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.54",
        "pkb": "1:7:3.57;1:8:-6.37",
        "smiles": "Nc1ccc(Cl)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoate; 4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoic acid",
            "MetaCyc: CPD-9159"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.9,
        "deltagerr": 0.57,
        "formula": "C7H7O5",
        "id": "cpd25587",
        "inchikey": "HUERLDOVKZMNGE-GORDUTHDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.0,
        "name": "4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.13;1:9:8.68;1:11:2.81",
        "pkb": "1:8:-7.17;1:9:-5.75",
        "smiles": "CC(C=O)/C(O)=C\\C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-chloromuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E)-2-amino-5-chlorohexa-2,4-dienedioate; 2-amino-5-chloromuconate",
            "MetaCyc: CPD-9160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -130.75,
        "deltagerr": 1.24,
        "formula": "C6H5ClNO4",
        "id": "cpd25588",
        "inchikey": "KNAXVHYDFDBJMN-ZPUQHVIOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "2-amino-5-chloromuconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.73;1:11:3.88",
        "pkb": "1:8:8.08",
        "smiles": "[NH3+]/C(=C/C=C(/Cl)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-chloromuconate semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E)-2-amino-5-chloro-6-oxohexa-2,4-dienoate; 2-Amino-5-chloromuconate 6-semialdehyde; 2-amino-5-chloromuconate 6-semialdehyde; 2-amino-5-chloromuconate semialdehyde; 2-amino-5-chloromuconic semialdehyde",
            "KEGG: C20670",
            "MetaCyc: CPD-9161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.05,
        "deltagerr": 1.23,
        "formula": "C6H6ClNO3",
        "id": "cpd25589",
        "inchikey": "YEIFVAPTZWXPNE-GRSRPBPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "2-amino-5-chloromuconate semialdehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:3.72",
        "pkb": "1:5:7.68;1:10:-6.88",
        "smiles": "[NH3+]/C(=C/C=C(/Cl)C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-chloromuconate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E)-2-chloro-5-hydroxyhexa-2,4-dienedioate; 2-chloro-5-hydroxymuconate; 2-hydroxy-5-chloromuconate",
            "MetaCyc: CPD-9162"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -166.0,
        "deltagerr": 1.23,
        "formula": "C6H3ClO5",
        "id": "cpd25590",
        "inchikey": "NQNIOZLUWJONON-ZPUQHVIOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2-hydroxy-5-chloromuconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.96;1:9:3.34;1:11:2.60",
        "pkb": "1:8:-6.55",
        "smiles": "O=C([O-])/C(O)=C\\C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-4-hexenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E)-2-oxo-hex-4-enoate; 2-oxo-4-hexenoate",
            "MetaCyc: CPD-9165"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.59,
        "deltagerr": 0.46,
        "formula": "C6H7O3",
        "id": "cpd25591",
        "inchikey": "SKGFXOFUJGUPDM-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2-oxo-4-hexenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.29",
        "pkb": "1:7:-9.78",
        "smiles": "CC/C=C/C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-4-hydroxyhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-4-hydroxy-2-oxohexenoate; 2-oxo-4-hydroxyhexanoate",
            "MetaCyc: CPD-9166"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.38,
        "deltagerr": 1.01,
        "formula": "C6H7O4",
        "id": "cpd25592",
        "inchikey": "LFUDJPSVPQJXKT-ARJAWSKDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "2-oxo-4-hydroxyhexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.37;1:9:3.03",
        "pkb": "1:7:-5.47",
        "smiles": "CC/C(O)=C/C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z)-2-oxohex-3-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-2-oxohex-3-enedioate",
            "MetaCyc: CPD-9167"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.22,
        "deltagerr": 0.5,
        "formula": "C6H4O5",
        "id": "cpd25593",
        "inchikey": "QTHJXLFFFTVYJC-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "(3Z)-2-oxohex-3-enedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.89;1:10:2.63",
        "pkb": "",
        "smiles": "O=C([O-])C/C=C\\C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rubredoxin Fe-S center",
        "abstract_compound": null,
        "aliases": [
            "Name: rubredoxin Fe-S center",
            "MetaCyc: CPD-9171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25594",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "rubredoxin Fe-S center",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-ethylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ethylbenzoate",
            "MetaCyc: CPD-9172"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 38.65,
        "deltagerr": 0.66,
        "formula": "C9H9O2",
        "id": "cpd25595",
        "inchikey": "ZQVKTHRQIXSMGY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "4-ethylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.25",
        "pkb": "",
        "smiles": "CCc1ccc(C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-dicarboxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-dicarboxynaphthalene",
            "MetaCyc: CPD-9174"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -52.46,
        "deltagerr": 1.44,
        "formula": "C12H6O4",
        "id": "cpd25596",
        "inchikey": "ABMFBCRYHDZLRD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "1,4-dicarboxynaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.89;1:16:4.14",
        "pkb": "",
        "smiles": "O=C([O-])c1ccc(C(=O)[O-])c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-vanillyl octanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-vanillyl octanamide",
            "MetaCyc: CPD-9180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.79,
        "deltagerr": 1.29,
        "formula": "C16H25NO3",
        "id": "cpd25597",
        "inchikey": "JYZDUDMWJFJCON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "N-vanillyl octanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.92;1:18:9.93",
        "pkb": "1:18:-5.10;1:19:-1.42;1:20:-4.89",
        "smiles": "CCCCCCCC(=O)NCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-ene-7-methyl norcapsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-ene-7-methyl norcapsaicin; norcapsaicin",
            "MetaCyc: CPD-9181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.48,
        "deltagerr": 1.44,
        "formula": "C17H25NO3",
        "id": "cpd25598",
        "inchikey": "WXTIJQRVQDXFGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.0,
        "name": "5-ene-7-methyl norcapsaicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.92;1:19:9.93",
        "pkb": "1:19:-5.10;1:20:-1.42;1:21:-4.89",
        "smiles": "COc1cc(CNC(=O)CCCCC=C(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-vanillyl nonanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-vanillyl nonanamide",
            "MetaCyc: CPD-9183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 175.94,
        "deltagerr": 1.33,
        "formula": "C17H27NO3",
        "id": "cpd25599",
        "inchikey": "RGOVYLWUIBMPGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.0,
        "name": "N-vanillyl nonanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.95;1:19:9.93",
        "pkb": "1:19:-5.10;1:20:-1.42;1:21:-4.89",
        "smiles": "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IDP-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: IDP-D-mannose",
            "MetaCyc: CPD-9187"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -460.53,
        "deltagerr": 0.84,
        "formula": "C16H22N4O16P2",
        "id": "cpd25600",
        "inchikey": "MDCWIRPAAZMRRI-HKYXEKDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 590.0,
        "name": "IDP-D-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.93;1:22:13.22;1:23:13.98;1:24:14.81;1:25:12.58;1:26:12.02;1:29:3.18;1:31:1.73",
        "pkb": "1:22:-3.65;1:23:-3.67;1:24:-3.68;1:25:-3.85;1:26:-3.96",
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-Dihydroxyindane-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-Dihydroxyindane-1,3-dione; ninhydrin",
            "MetaCyc: CPD-9188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.87,
        "deltagerr": 1.61,
        "formula": "C9H6O4",
        "id": "cpd25601",
        "inchikey": "FEMOMIGRRWSMCU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "2,2-Dihydroxyindane-1,3-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:12:8.27;1:13:10.22",
        "pkb": "1:10:-8.50;1:11:-9.59;1:12:-5.61;1:13:-5.61",
        "smiles": "O=C1c2ccccc2C(=O)C1(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,7-diphenyl-1,10-phenanthroline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,7-diphenyl-1,10-phenanthroline; bathophenanthroline",
            "MetaCyc: CPD-9197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 309.21,
        "deltagerr": 2.45,
        "formula": "C24H16N2",
        "id": "cpd25602",
        "inchikey": "DHDHJYNTEFLIHY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "4,7-diphenyl-1,10-phenanthroline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:25:4.85;1:26:0.49",
        "smiles": "c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-amino-3-phenylpropanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-amino-3-phenylpropanoyl-CoA; (3R)-beta-phenylalanoyl-CoA; beta-phenylalanoyl-CoA ester",
            "MetaCyc: CPD-9207",
            "PlantCyc: CPD-9207"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -329.18,
        "deltagerr": 2.08,
        "formula": "C30H42N8O17P3S",
        "id": "cpd25603",
        "inchikey": "SUUAAMNYLVZHRN-JOQFVOQGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 914.0,
        "name": "(3R)-3-amino-3-phenylpropanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:31:8.68;1:35:4.89;1:36:-7.46;1:37:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([NH3+])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-exomethylenecephalosporin-C",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-exomethylenecephalosporin-C",
            "MetaCyc: CPD-9208"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -157.26,
        "deltagerr": 2.82,
        "formula": "C14H18N3O6S",
        "id": "cpd25604",
        "inchikey": "BWZHRGCVOALLHA-QDEBGFIHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "3-exomethylenecephalosporin-C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.45;1:16:12.07;1:21:1.84;1:23:3.53",
        "pkb": "1:15:9.23;1:18:-1.57",
        "smiles": "C=C1CSC2[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N2C1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-solanine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-solanine",
            "MetaCyc: CPD-9211",
            "PlantCyc: CPD-9211"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -403.61,
        "deltagerr": 9.61,
        "formula": "C45H74NO15",
        "id": "cpd25605",
        "inchikey": "ZGVSETXHNHBTRK-DCQIYAARSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.0,
        "name": "alpha-solanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:13.65;1:50:13.25;1:51:12.91;1:52:14.49;1:53:15.05;1:54:12.22;1:55:12.57",
        "pkb": "1:46:11.78;1:49:-3.61;1:50:-3.65;1:51:-3.66;1:52:-3.68;1:53:-3.68;1:54:-3.95;1:55:-3.95",
        "smiles": "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-solanine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-solanine",
            "MetaCyc: CPD-9212",
            "PlantCyc: CPD-9212"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -281.36,
        "deltagerr": 8.92,
        "formula": "C39H64NO11",
        "id": "cpd25606",
        "inchikey": "OCVQAFQRXHOFMV-IEGURRFDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 721.0,
        "name": "beta-solanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:15.20;1:42:14.72;1:43:13.50;1:44:13.06;1:45:14.27;1:46:12.65;1:47:12.28",
        "pkb": "1:40:11.83;1:41:-2.98;1:42:-2.98;1:43:-3.65;1:44:-3.66;1:45:-3.68;1:46:-3.95;1:47:-3.95",
        "smiles": "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl; gamma-solanine",
            "MetaCyc: CPD-9213",
            "PlantCyc: CPD-9213"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -122.88,
        "deltagerr": 8.44,
        "formula": "C33H54NO6",
        "id": "cpd25607",
        "inchikey": "IDGKMGZVTKHZDA-XSHLZPODSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 559.0,
        "name": "beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.03;1:36:14.42;1:37:13.27;1:38:12.59",
        "pkb": "1:34:12.02;1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:39:-4.08;1:40:-4.94",
        "smiles": "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(OC7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta(1)-Chaconine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta(1)-Chaconine; beta-D-Glucopyranoside, (3beta)-solanid-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl); beta-chaconine",
            "MetaCyc: CPD-9215",
            "PlantCyc: CPD-9215"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -245.13,
        "deltagerr": 8.91,
        "formula": "C39H64NO10",
        "id": "cpd25608",
        "inchikey": "ZLSYCIYRYZUJCZ-MTXMLOAPSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.0,
        "name": "beta(1)-Chaconine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:15.09;1:42:11.95;1:43:14.02;1:44:14.57;1:45:13.35;1:46:12.85",
        "pkb": "1:40:12.43;1:41:-2.98;1:42:-3.61;1:43:-3.65;1:44:-3.68;1:45:-3.69;1:46:-3.95;1:48:-4.36",
        "smiles": "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glucopyranoside, (3beta)-solanid-5-en-3-yl",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glucopyranoside, (3beta)-solanid-5-en-3-yl; gamma-chaconine",
            "MetaCyc: CPD-9216",
            "PlantCyc: CPD-9216"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -134.64,
        "deltagerr": 10.51,
        "formula": "C33H54NO6",
        "id": "cpd25609",
        "inchikey": "POQFUAVGKLMRNZ-KMWQNQBRSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 559.0,
        "name": "beta-D-Glucopyranoside, (3beta)-solanid-5-en-3-yl",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:14.80;1:36:13.40;1:37:12.60;1:38:11.19",
        "pkb": "1:34:12.07;1:35:-3.71;1:36:-3.95;1:37:-3.95;1:38:-4.42;1:39:-4.14;1:40:-5.03",
        "smiles": "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@@]5(C)CC[C@@]43C)[NH+]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenethicilin",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenethicilin; Pheneticillin; phenethicilin; phenethicillin; pheneticillin; phenoxyethylpenicillin",
            "MetaCyc: CPD-9222"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.3,
        "deltagerr": 2.02,
        "formula": "C17H19N2O5S",
        "id": "cpd25610",
        "inchikey": "NONJJLVGHLVQQM-JHXYUMNGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.0,
        "name": "Phenethicilin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.47;1:18:11.78;1:22:3.47",
        "pkb": "1:20:-8.14;1:21:-6.33;1:24:-4.88",
        "smiles": "CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenoxypropylpenicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: phenoxypropylpenicillin; propicillin",
            "MetaCyc: CPD-9223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21KN2O5S",
        "id": "cpd25611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.532,
        "name": "phenoxypropylpenicillin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.43;1:19:11.53;1:23:-10.46",
        "pkb": "1:21:-7.94;1:22:-6.06;1:25:-4.87",
        "smiles": "CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-]~[K+])C(C)(C)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cephalosporin 87/312",
        "abstract_compound": null,
        "aliases": [
            "Name: cephalosporin 87/312",
            "MetaCyc: CPD-9230"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H15N4O8S2",
        "id": "cpd25612",
        "inchikey": "LHNIIDJCEODSHA-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "cephalosporin 87/312",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.70;1:22:11.29;1:29:2.84",
        "pkb": "1:26:-3.24",
        "smiles": "O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CSC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid; nitrocefin",
            "MetaCyc: CPD-9234"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H15N4O8S2",
        "id": "cpd25613",
        "inchikey": "LHNIIDJCEODSHA-OQRUQETBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.0,
        "name": "(7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:12.70;1:22:11.29;1:28:2.84",
        "pkb": "1:26:-3.24",
        "smiles": "O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-beta-Iodopenicillanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-beta-Iodopenicillanate; 6-beta-Iodopenicillanic acid; 6-beta-iodopenicillanate; 6-iodopenicillanic acid",
            "MetaCyc: CPD-9236"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9INO3S",
        "id": "cpd25614",
        "inchikey": "XWDSFLSFDJZQTM-ALEPSDHESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0,
        "name": "6-beta-Iodopenicillanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.45;1:12:3.01",
        "pkb": "1:11:-6.35",
        "smiles": "CC1(C)S[C@@H]2[C@H](I)C(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-11-octadecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-11-octadecenoic acid; (Z)-octadec-11-enoate; (Z)-octadec-13-enoate; cis-11-octadecenoic acid; cis-octadec-11-enoic acid; cis-vaccenate; cis-vaccenic acid",
            "AraCyc: CPD-9247",
            "BiGG: ocdcea",
            "BrachyCyc: CPD-9247",
            "CornCyc: CPD-9247",
            "MetaCyc: CPD-9247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.47,
        "deltagerr": 1.33,
        "formula": "C18H33O2",
        "id": "cpd25615",
        "inchikey": "UWHZIFQPPBDJPM-FPLPWBNLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0,
        "name": "(Z)-11-octadecenoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.95",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside Rd",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Rd",
            "MetaCyc: CPD-9249",
            "PlantCyc: CPD-9249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -550.2,
        "deltagerr": 10.9,
        "formula": "C48H82O18",
        "id": "cpd25616",
        "inchikey": "RLDVZILFNVRJTL-HIOAYSDNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.0,
        "name": "ginsenoside Rd",
        "notes": [
            "GC"
        ],
        "pka": "1:53:15.09;1:54:13.09;1:55:13.49;1:56:14.06;1:57:14.58;1:58:12.71;1:59:12.31;1:60:11.85",
        "pkb": "1:53:-3.65;1:54:-3.65;1:55:-3.65;1:56:-3.68;1:57:-3.68;1:58:-3.69;1:59:-3.95;1:60:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4a-dihydroxy-dihydro-dibenzo-p-dioxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4a-dihydroxy-dihydro-dibenzo-p-dioxin",
            "MetaCyc: CPD-925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.73,
        "deltagerr": 4.01,
        "formula": "C12H10O4",
        "id": "cpd25617",
        "inchikey": "IYMGVVSBFUUUDL-CMPLNLGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "4,4a-dihydroxy-dihydro-dibenzo-p-dioxin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.53;1:14:9.66",
        "pkb": "1:13:-3.81;1:14:-5.13;1:15:-5.64;1:16:-4.94",
        "smiles": "O[C@H]1C=CC=C2Oc3ccccc3O[C@@]21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside Rb1",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Rb1",
            "MetaCyc: CPD-9250",
            "PlantCyc: CPD-9250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -708.68,
        "deltagerr": 11.68,
        "formula": "C54H92O23",
        "id": "cpd25618",
        "inchikey": "GZYPWOGIYAIIPV-CLBVPCFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1108.0,
        "name": "ginsenoside Rb1",
        "notes": [
            "GC"
        ],
        "pka": "1:61:13.45;1:63:14.58;1:64:14.15;1:65:13.81;1:66:12.93;1:67:12.54;1:68:12.19;1:69:11.75",
        "pkb": "1:61:-3.65;1:63:-3.68;1:64:-3.68;1:65:-3.68;1:66:-3.69;1:67:-3.95;1:68:-3.95;1:69:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,5R)-clavaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,5R)-clavaldehyde; (3R,5R)-clavulanate-9-aldehyde; clavaldehyde",
            "MetaCyc: CPD-9260"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.78,
        "deltagerr": 1.8,
        "formula": "C8H6NO5",
        "id": "cpd25619",
        "inchikey": "NABDJFSYSZIMMH-PBFISZAISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "(3R,5R)-clavaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:18.23;1:7:18.81;1:13:3.18",
        "pkb": "1:10:-7.51;1:11:-5.36;1:14:-4.67",
        "smiles": "O=C/C=C1\\O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "internal aldimine",
        "abstract_compound": null,
        "aliases": [
            "Name: internal aldimine",
            "MetaCyc: CPD-9266"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11N2O5PR",
        "id": "cpd25620",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "internal aldimine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[N+]1=Cc2c(CO[PH](=O)(=O)O)cnc(C)c2O~[H]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "allylsulfenate",
        "abstract_compound": null,
        "aliases": [
            "Name: allylsulfenate; allylsulfenic acid",
            "AraCyc: CPD-9273",
            "BrachyCyc: CPD-9273",
            "CornCyc: CPD-9273",
            "MetaCyc: CPD-9273",
            "PlantCyc: CPD-9273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.69,
        "deltagerr": 3.44,
        "formula": "C3H6OS",
        "id": "cpd25621",
        "inchikey": "WLHNIAVMSNXYHO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "allylsulfenate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.00",
        "pkb": "1:4:-3.24",
        "smiles": "C=CCSO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylsulfinyl-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylsulfinyl-L-alanine; Kale anemia factor; MCSO; S-methyl-L-cycteine sulfoxide; S-methyl-L-cysteine sulfoxide; S-methylcysteine sulfoxide; methiin",
            "MetaCyc: CPD-9277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO3S",
        "id": "cpd25622",
        "inchikey": "ZZLHPCSGGOGHFW-BUKSALPDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "3-methylsulfinyl-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.61",
        "pkb": "1:5:8.45;1:8:-8.51",
        "smiles": "CS(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PCSO",
        "abstract_compound": null,
        "aliases": [
            "Name: PCSO; S-propyl-L-cysteine sulfoxide; propiin",
            "MetaCyc: CPD-9278"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO3S",
        "id": "cpd25623",
        "inchikey": "JZKMSAGUCSIIAH-ITZCMCNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "PCSO",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.92",
        "pkb": "1:7:8.45;1:10:-8.54",
        "smiles": "CCCS(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(ethylsulfinyl)-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(ethylsulfinyl)-L-alanine; S-ethyl-L-cysteine sulfoxide; S-ethylcysteine sulfoxide; ethiin",
            "AraCyc: CPD-9280",
            "BrachyCyc: CPD-9280",
            "CornCyc: CPD-9280",
            "MetaCyc: CPD-9280",
            "PlantCyc: CPD-9280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO3S",
        "id": "cpd25624",
        "inchikey": "CSZTZFUEOCFFJH-YGVKFDHGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "3-(ethylsulfinyl)-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:1.78",
        "pkb": "1:6:8.45;1:9:-8.54",
        "smiles": "CCS(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-nonane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-nonane",
            "MetaCyc: CPD-9284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 201.29,
        "deltagerr": 0.75,
        "formula": "C9H20",
        "id": "cpd25625",
        "inchikey": "BKIMMITUMNQMOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "n-nonane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-pentane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-pentane; pentane",
            "MetaCyc: CPD-9285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.07,
        "deltagerr": 0.71,
        "formula": "C5H12",
        "id": "cpd25626",
        "inchikey": "OFBQJSOFQDEBGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "n-pentane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-heptane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-heptane",
            "MetaCyc: CPD-9286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.98,
        "deltagerr": 0.59,
        "formula": "C7H16",
        "id": "cpd25627",
        "inchikey": "IMNFDUFMRHMDMM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "n-heptane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-decane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-decane",
            "ChlamyCyc: CPD-9287",
            "MetaCyc: CPD-9287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 222.45,
        "deltagerr": 0.84,
        "formula": "C10H22",
        "id": "cpd25628",
        "inchikey": "DIOQZVSQGTUSAI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "n-decane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-undecane",
        "abstract_compound": null,
        "aliases": [
            "Name: n-undecane",
            "MetaCyc: CPD-9289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.61,
        "deltagerr": 0.92,
        "formula": "C11H24",
        "id": "cpd25629",
        "inchikey": "RSJKGSCJYJTIGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "n-undecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-(L)-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-(L)-arginine; N-acetyl-L-arginine; N-alpha-L-acetyl-arginine; N2-Acetyl-L-arginine",
            "MetaCyc: CPD-9291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.62,
        "deltagerr": 1.36,
        "formula": "C8H16N4O3",
        "id": "cpd25630",
        "inchikey": "SNEIUMQYRCDYCH-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "N-acetyl-(L)-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.73;1:14:3.68",
        "pkb": "1:9:-3.05;1:10:-1.78;1:11:11.48",
        "smiles": "CC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy-N-acetyl-(L)-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy-N-acetyl-(L)-arginine",
            "MetaCyc: CPD-9292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.29,
        "deltagerr": 1.35,
        "formula": "C8H16N4O4",
        "id": "cpd25631",
        "inchikey": "YBWBVAVHEWQYMK-GDVGLLTNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.0,
        "name": "(3R)-hydroxy-N-acetyl-(L)-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.98;1:12:13.14;1:14:14.57;1:15:3.40",
        "pkb": "1:9:12.16;1:11:-1.20;1:13:-1.97;1:14:-3.11",
        "smiles": "CC(=O)N[C@H](C(=O)[O-])C(O)CCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prop-2-enethial",
        "abstract_compound": null,
        "aliases": [
            "Name: prop-2-enethial; thioacrolein",
            "AraCyc: CPD-9293",
            "CornCyc: CPD-9293",
            "MetaCyc: CPD-9293",
            "PlantCyc: CPD-9293",
            "PoplarCyc: CPD-9293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4S",
        "id": "cpd25632",
        "inchikey": "GPRPXLGCWOJFQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "prop-2-enethial",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-allylmercapto-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-allylmercapto-L-cysteine",
            "MetaCyc: CPD-9294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.67,
        "deltagerr": 1.3,
        "formula": "C6H11NO2S2",
        "id": "cpd25633",
        "inchikey": "WYQZZUUUOXNSCS-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "S-allylmercapto-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.26",
        "pkb": "1:7:9.04",
        "smiles": "C=CCSSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-vinyl-[4H]-1,3-dithin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-vinyl-[4H]-1,3-dithin",
            "AraCyc: CPD-9295",
            "CornCyc: CPD-9295",
            "MetaCyc: CPD-9295",
            "PlantCyc: CPD-9295",
            "PoplarCyc: CPD-9295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.05,
        "deltagerr": 1.61,
        "formula": "C6H8S2",
        "id": "cpd25634",
        "inchikey": "XUKBDTUPIIADOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "2-vinyl-[4H]-1,3-dithin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC1SC=CCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-vinyl-[4H]-1,2-dithin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-vinyl-[4H]-1,2-dithin",
            "AraCyc: CPD-9296",
            "CornCyc: CPD-9296",
            "MetaCyc: CPD-9296",
            "PlantCyc: CPD-9296",
            "PoplarCyc: CPD-9296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.62,
        "deltagerr": 2.0,
        "formula": "C6H8S2",
        "id": "cpd25635",
        "inchikey": "NLHCAGKOLUBCBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "3-vinyl-[4H]-1,2-dithin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC1CC=CSS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(Ethylthio)alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(Ethylthio)alanine; 3-(ethylthio)alanine; Cysteine, S-ethyl-; S-Ethyl-L-cysteine; S-Ethylcysteine; S-ethyl-D-cysteine; S-ethyl-L-cysteine; S-ethylcysteine; Thioethyl compound; ethylcysteine",
            "EcoCyc: CPD-9300",
            "MetaCyc: CPD-9300",
            "PlantCyc: CPD-9300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.46,
        "deltagerr": 0.94,
        "formula": "C5H11NO2S",
        "id": "cpd25636",
        "inchikey": "ULXKXLZEOGLCRJ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "3-(Ethylthio)alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.54",
        "pkb": "1:6:9.14",
        "smiles": "CCSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-propenylsulfenate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E) 1-propenylsulfenate; (E) 1-propenylsulfenic acid; 1-propenylsulfenate; 1-propenylsulfenic acid; trans 1-propenylsulfenate",
            "AraCyc: CPD-9304",
            "BrachyCyc: CPD-9304",
            "CornCyc: CPD-9304",
            "MaizeCyc: CPD-9304",
            "MetaCyc: CPD-9304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.35,
        "deltagerr": 3.46,
        "formula": "C3H6OS",
        "id": "cpd25637",
        "inchikey": "MJPOWQTYEJVYKF-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "1-propenylsulfenate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.95",
        "pkb": "1:4:-3.26",
        "smiles": "C/C=C/SO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiosulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-1,2-di[(1E)-1-propen-1-yl]disulfanium; thiosulfinate",
            "AraCyc: CPD-9306",
            "CornCyc: CPD-9306",
            "MetaCyc: CPD-9306",
            "PlantCyc: CPD-9306",
            "PoplarCyc: CPD-9306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10OS2",
        "id": "cpd25638",
        "inchikey": "GYJUUWJKEUIYPF-GGWOSOGESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "thiosulfinate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-5.65",
        "smiles": "C/C=C/SS(=O)/C=C/C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PRENSCO",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-trans-isoalliin; PRENSCO; S-1-propenyl-L-cysteine sulfoxide; isoalliin",
            "AraCyc: CPD-9307",
            "BrachyCyc: CPD-9307",
            "CornCyc: CPD-9307",
            "MetaCyc: CPD-9307",
            "PlantCyc: CPD-9307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO3S",
        "id": "cpd25639",
        "inchikey": "OKYHUOHBRKWCQJ-FTJYXMLISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "PRENSCO",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.84",
        "pkb": "1:7:8.44;1:10:-4.84",
        "smiles": "C/C=C/S(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethylsulfenate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylsulfenate; ethylsulfenic acid",
            "AraCyc: CPD-9311",
            "BrachyCyc: CPD-9311",
            "CornCyc: CPD-9311",
            "MetaCyc: CPD-9311",
            "PlantCyc: CPD-9311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.37,
        "deltagerr": 3.42,
        "formula": "C2H6OS",
        "id": "cpd25640",
        "inchikey": "HRKZEUPYFXLVQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.0,
        "name": "ethylsulfenate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:13.97",
        "pkb": "1:3:-3.25",
        "smiles": "CCSO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bimethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Bimethyl; Dimethyl; Ethyl Group; Methylmethane; bimethyl; dimethyl; ethane; methylmethane",
            "MetaCyc: CPD-9312",
            "PlantCyc: CPD-9312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.25,
        "deltagerr": 0.71,
        "formula": "C2H6",
        "id": "cpd25641",
        "inchikey": "OTMSDBZUPAUEDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 30.0,
        "name": "Bimethyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Cyclopropene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Cyclopropene; Cyclopropenylidene; cyclopropene",
            "MetaCyc: CPD-9315",
            "PlantCyc: CPD-9315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.96,
        "deltagerr": 1.75,
        "formula": "C3H4",
        "id": "cpd25642",
        "inchikey": "OOXWYYGXTJLWHA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 40.0,
        "name": "1-Cyclopropene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-amino-3-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-3-oxopropanoate; malonamate",
            "MetaCyc: CPD-9326"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.72,
        "deltagerr": 0.51,
        "formula": "C3H4NO3",
        "id": "cpd25643",
        "inchikey": "CGJMROBVSBIBKP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "3-amino-3-oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.88;1:6:3.66",
        "pkb": "1:5:-5.85",
        "smiles": "NC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nornorcapsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: nornorcapsaicin",
            "MetaCyc: CPD-9330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.34,
        "deltagerr": 1.37,
        "formula": "C16H23NO3",
        "id": "cpd25644",
        "inchikey": "UTTHCQMKBGTYNK-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.0,
        "name": "nornorcapsaicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.87;1:18:9.93",
        "pkb": "1:18:-5.10;1:19:-1.50;1:20:-4.89",
        "smiles": "COc1cc(CNC(=O)CC/C=C/C(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nornordihydrocapsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: nornordihydrocapsaicin",
            "MetaCyc: CPD-9332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.32,
        "deltagerr": 1.3,
        "formula": "C16H25NO3",
        "id": "cpd25645",
        "inchikey": "WQFXXCXOXXAOII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.0,
        "name": "nornordihydrocapsaicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.92;1:18:9.93",
        "pkb": "1:18:-5.10;1:19:-1.42;1:20:-4.89",
        "smiles": "COc1cc(CNC(=O)CCCCC(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "homodihydrocapsaicin",
        "abstract_compound": null,
        "aliases": [
            "Name: homodihydrocapsaicin",
            "MetaCyc: CPD-9333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 218.81,
        "deltagerr": 1.43,
        "formula": "C19H31NO3",
        "id": "cpd25646",
        "inchikey": "AKDLSISGGARWFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "homodihydrocapsaicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.71;1:21:9.93",
        "pkb": "1:21:-5.10;1:22:-1.42;1:23:-4.89",
        "smiles": "COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-azacytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-azacytosine",
            "MetaCyc: CPD-9334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.82,
        "deltagerr": 1.45,
        "formula": "C3H4N4O",
        "id": "cpd25647",
        "inchikey": "MFEFTTYGMZOIKO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "5-azacytosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.19;1:6:6.06",
        "pkb": "1:5:2.42;1:7:-2.93",
        "smiles": "Nc1nc[n-]c(=O)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylammelide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylammelide",
            "MetaCyc: CPD-9335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.49,
        "deltagerr": 2.14,
        "formula": "C4H6N4O2",
        "id": "cpd25648",
        "inchikey": "KYGWHIMMSIVKRA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "N-methylammelide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:17.15;1:9:13.92;1:10:15.31",
        "pkb": "1:5:-8.68;1:6:-0.21;1:7:-6.69;1:9:-6.64;1:10:-6.64",
        "smiles": "CNc1nc(O)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-dimethylammelide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-dimethylammelide",
            "MetaCyc: CPD-9336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.3,
        "deltagerr": 2.39,
        "formula": "C5H9N5O",
        "id": "cpd25649",
        "inchikey": "CPBYSBMOJQTYIZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "N-dimethylammelide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.62;1:11:14.43",
        "pkb": "1:6:-8.45;1:7:-9.00;1:8:4.07;1:9:-2.65;1:11:-6.95",
        "smiles": "CN(C)c1nc(N)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z,E)-alpha-farnesene",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,E)-alpha-farnesene; cis-alpha-farnesene",
            "AraCyc: CPD-9338",
            "MetaCyc: CPD-9338",
            "PlantCyc: CPD-9338",
            "SoyCyc: CPD-9338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 323.48,
        "deltagerr": 1.7,
        "formula": "C15H24",
        "id": "cpd25650",
        "inchikey": "CXENHBSYCFFKJS-OXYODPPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(Z,E)-alpha-farnesene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C(C)=C\\C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ametryn sulfoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: ametryn sulfoxide; ametryne sulfoxide",
            "MetaCyc: CPD-9345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17N5OS",
        "id": "cpd25651",
        "inchikey": "LKFFHIOAQPRPCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "ametryn sulfoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.18;1:10:15.96;1:11:14.41",
        "pkb": "1:10:-8.41;1:11:-8.91;1:12:-8.89;1:13:3.70;1:14:-2.13",
        "smiles": "CCNc1nc(NC(C)C)nc(S(C)=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylisocyanurate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylisocyanurate",
            "MetaCyc: CPD-9346"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.69,
        "deltagerr": 1.68,
        "formula": "C4H4N3O3",
        "id": "cpd25652",
        "inchikey": "JKFBDXNBNZXCCV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "N-methylisocyanurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.03;1:6:6.68",
        "pkb": "",
        "smiles": "Cn1c(=O)[n-]c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-triaminopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-triaminopyrimidine; AAAT",
            "MetaCyc: CPD-9357"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 56.27,
        "deltagerr": 1.94,
        "formula": "C4H8N5",
        "id": "cpd25653",
        "inchikey": "JTTIOYHBNXDJOD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "2,4,6-triaminopyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.13",
        "pkb": "1:7:-6.63;1:8:1.67;1:9:7.28",
        "smiles": "Nc1cc(N)[nH+]c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-Diamino-4-chloropyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-Diamino-4-chloropyrimidine; 4-chloro-2,6-diaminopyrimidine; 6-Chloropyrimidine-2,4-diamine; CAAP",
            "MetaCyc: CPD-9358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.65,
        "deltagerr": 1.82,
        "formula": "C4H5ClN4",
        "id": "cpd25654",
        "inchikey": "QJIUMVUZDYPQRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "2,6-Diamino-4-chloropyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:16.43",
        "pkb": "1:7:-7.40;1:8:-0.25;1:9:5.31",
        "smiles": "Nc1cc(Cl)nc(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-4-isopropylamino-6-amino-s-triazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-isopropylamino-6-amino-s-triazine",
            "CornCyc: CPD-9368",
            "MetaCyc: CPD-9368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.48,
        "deltagerr": 2.17,
        "formula": "C6H11N5O",
        "id": "cpd25655",
        "inchikey": "GCKLGRUZDXSATG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "2-hydroxy-4-isopropylamino-6-amino-s-triazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.49;1:8:15.71;1:12:14.22",
        "pkb": "1:7:-8.43;1:8:-8.91;1:9:-8.94;1:10:4.14;1:11:-2.58;1:12:-6.95",
        "smiles": "CC(C)Nc1nc(N)nc(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GIPA",
        "abstract_compound": null,
        "aliases": [
            "Name: GIPA; gamma-glutamyl-isopropylamide",
            "MetaCyc: CPD-9372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.76,
        "deltagerr": 0.69,
        "formula": "C8H16N2O3",
        "id": "cpd25656",
        "inchikey": "CABXGBMKSVRWOG-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "GIPA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.85;1:12:2.43",
        "pkb": "1:9:9.31;1:11:-1.40",
        "smiles": "CC(C)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GALO",
        "abstract_compound": null,
        "aliases": [
            "Name: GALO; N-(gamma-L-glutamyl)-L-alaninol; gamma-glutamyl-L-alaninol",
            "MetaCyc: CPD-9373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 3.47,
        "deltagerr": 0.65,
        "formula": "C8H16N2O4",
        "id": "cpd25657",
        "inchikey": "JJWXGBABENFUNJ-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "GALO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.94;1:11:14.98;1:13:2.23",
        "pkb": "1:9:9.31;1:11:-2.75;1:12:-1.46",
        "smiles": "C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-aminopropan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-aminopropan-1-ol; L-alaninol; S-(+)-2-amino-1-propanol",
            "EcoCyc: CPD-9374",
            "MetaCyc: CPD-9374"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 52.38,
        "deltagerr": 0.4,
        "formula": "C3H10NO",
        "id": "cpd25658",
        "inchikey": "BKMMTJMQCTUHRP-VKHMYHEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "L-2-aminopropan-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.14",
        "pkb": "1:4:9.79;1:5:-2.74",
        "smiles": "C[C@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-aminopropionaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-aminopropionaldehyde",
            "MetaCyc: CPD-9375"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 41.96,
        "deltagerr": 0.35,
        "formula": "C3H8NO",
        "id": "cpd25659",
        "inchikey": "QPMCUNAXNMSGTK-VKHMYHEASA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.0,
        "name": "L-2-aminopropionaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.80",
        "pkb": "1:4:8.05;1:5:-7.60",
        "smiles": "C[C@H]([NH3+])C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,5R)-carbapenam",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5R)-carbapenam; (3S,5R)-carbapenam-3-carboxylate; (3S,5R)-carbapenam-3-carboxylic acid",
            "MetaCyc: CPD-9376"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -32.53,
        "deltagerr": 2.28,
        "formula": "C7H8NO3",
        "id": "cpd25660",
        "inchikey": "RJPDELAUUYAFTQ-UHNVWZDZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "(3S,5R)-carbapenam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.67",
        "pkb": "1:9:-2.64",
        "smiles": "O=C([O-])[C@@H]1CC[C@@H]2CC(=O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-aminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-aminopropane; 1-propanamine; mono-n-propylamine; n-propylamine; propan-1-amine; propylamine",
            "MetaCyc: CPD-9379"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 89.26,
        "deltagerr": 0.42,
        "formula": "C3H10N",
        "id": "cpd25661",
        "inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 59.0,
        "name": "1-aminopropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:10.21",
        "smiles": "CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-1,3-propanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-1,3-propanediol; serinol",
            "MetaCyc: CPD-9382",
            "PlantCyc: CPD-9382"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 14.97,
        "deltagerr": 0.42,
        "formula": "C3H10NO2",
        "id": "cpd25662",
        "inchikey": "KJJPLEZQSCZCKE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 91.0,
        "name": "2-amino-1,3-propanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.75;1:6:15.45",
        "pkb": "1:4:9.23;1:5:-2.78;1:6:-2.78",
        "smiles": "[NH3+]C(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl glycinate",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl glycinate; glycine methyl ester",
            "EcoCyc: CPD-9383",
            "MetaCyc: CPD-9383"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -5.76,
        "deltagerr": 0.55,
        "formula": "C3H8NO2",
        "id": "cpd25663",
        "inchikey": "KQSSATDQUYCRGS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.0,
        "name": "Methyl glycinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:7.09;1:5:-7.47",
        "smiles": "COC(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-glutamyl-p-nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-glutamyl-p-nitroanilide",
            "MetaCyc: CPD-9385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N3O5",
        "id": "cpd25664",
        "inchikey": "WMZTYIRRBCGARG-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.0,
        "name": "gamma-glutamyl-p-nitroanilide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.06;1:16:1.48",
        "pkb": "1:12:9.31;1:15:-3.98",
        "smiles": "[NH3+][C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-perosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-perosamine; aldehydo-D-perosamine",
            "BrachyCyc: CPD-9386",
            "MetaCyc: CPD-9386"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.58,
        "deltagerr": 0.4,
        "formula": "C6H14NO4",
        "id": "cpd25665",
        "inchikey": "UEHGPSGGFKLPTD-KVTDHHQDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "D-perosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.04;1:10:12.48;1:11:14.16",
        "pkb": "1:7:8.57;1:8:-7.70;1:9:-2.87;1:10:-3.87;1:11:-3.51",
        "smiles": "C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-4,6-dideoxy-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-4,6-dideoxy-D-mannose; GDP-4-amino-4,6-dideoxy-alpha-D-mannose; GDP-D-perosamine; GDP-alpha-D-perosamine",
            "KEGG: C20638",
            "MetaCyc: CPD-9387"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -601.6,
        "deltagerr": 3.66,
        "formula": "C16H25N6O14P2",
        "id": "cpd25666",
        "inchikey": "PMFIPWCEUCAMAY-YVXBHLEUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 604.0,
        "name": "4-amino-4,6-dideoxy-D-mannose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.70;1:15:10.17;1:19:13.81;1:23:3.18;1:27:1.73;1:33:12.11;1:36:14.44",
        "pkb": "1:14:-3.85;1:19:-3.67;1:33:-3.95;1:36:-3.51;1:38:8.84",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-L-colitose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-L-colitose; GDP-beta-L-colitose; GDP-beta-colitose",
            "KEGG: C20613",
            "MetaCyc: CPD-9391"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -597.01,
        "deltagerr": 3.55,
        "formula": "C16H23N5O14P2",
        "id": "cpd25667",
        "inchikey": "GRUFZTGABLSDFG-CQDAXFISSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.0,
        "name": "GDP-L-colitose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.40;1:15:10.16;1:19:13.88;1:23:3.18;1:27:1.74;1:33:13.24;1:36:14.45",
        "pkb": "1:6:-0.36;1:14:-3.85;1:19:-3.67;1:33:-3.54;1:36:-3.19",
        "smiles": "C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-4-dehydro-3,6-dideoxymannose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose; GDP-4-dehydro-3,6-dideoxymannose; GDP-4-keto-3,6-dideoxymannose",
            "KEGG: C20612",
            "MetaCyc: CPD-9392"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -590.45,
        "deltagerr": 3.48,
        "formula": "C16H21N5O14P2",
        "id": "cpd25668",
        "inchikey": "ACAXSHCRYZSKNE-FFJBUIDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.0,
        "name": "GDP-4-dehydro-3,6-dideoxymannose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.39;1:15:10.16;1:19:14.05;1:23:3.18;1:27:1.76;1:33:13.23",
        "pkb": "1:6:-2.77;1:9:0.48;1:14:-3.85;1:19:-3.67;1:33:-3.59",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tyvelose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dideoxy-alpha-D-arabino-hexopyranose; 3,6-dideoxy-alpha-D-mannpyranose; alpha-tyvelopyranose; tyvelose",
            "BrachyCyc: CPD-9395",
            "MetaCyc: CPD-16417; CPD-9395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd25669",
        "inchikey": "KYPWIZMAJMNPMJ-VANKVMQKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "tyvelose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.87;1:8:14.58;1:9:11.43",
        "pkb": "1:7:-3.19;1:8:-3.53;1:9:-4.36;1:10:-4.37",
        "smiles": "C[C@H]1O[C@H](O)[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dideoxy-L-arabino-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dideoxy-L-arabino-hexose; 3,6-dideoxy-L-mannose; 3,6-dideoxy-beta-L-mannopyranose; ascarylose; beta-ascarylopyranose",
            "BrachyCyc: CPD-9396",
            "MetaCyc: CPD-16412; CPD-9396"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd25670",
        "inchikey": "KYPWIZMAJMNPMJ-KCDKBNATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "3,6-dideoxy-L-arabino-hexose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.87;1:8:14.58;1:9:11.43",
        "pkb": "1:7:-3.19;1:8:-3.53;1:9:-4.36;1:10:-4.37",
        "smiles": "C[C@@H]1O[C@H](O)[C@H](O)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3,6-dideoxy-4-C-(1-hydroxyethyl)-D-xylo-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: (3,6-dideoxy-4-C-(1-hydroxyethyl)-D-xylo-hexose; 3,6-dideoxy-4-C-(1-hydroxyethyl)-D-xylo-hexose; yersiniose A",
            "BrachyCyc: CPD-9397",
            "MetaCyc: CPD-9397"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.64,
        "deltagerr": 0.49,
        "formula": "C8H16O5",
        "id": "cpd25671",
        "inchikey": "GBHWSZVYPRVYEL-PVFLNQBWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "(3,6-dideoxy-4-C-(1-hydroxyethyl)-D-xylo-hexose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.08;1:10:14.24;1:11:11.42;1:12:12.84",
        "pkb": "1:9:-3.16;1:10:-3.53;1:11:-4.36;1:12:-3.74;1:13:-4.37",
        "smiles": "C[C@@H](O)[C@@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "yersiniose B",
        "abstract_compound": null,
        "aliases": [
            "Name: yersiniose B",
            "BrachyCyc: CPD-9398",
            "MetaCyc: CPD-9398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.64,
        "deltagerr": 0.49,
        "formula": "C8H16O5",
        "id": "cpd25672",
        "inchikey": "GBHWSZVYPRVYEL-SLBCVNJHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "yersiniose B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.08;1:10:14.24;1:11:11.42;1:12:12.84",
        "pkb": "1:9:-3.16;1:10:-3.53;1:11:-4.36;1:12:-3.74;1:13:-4.37",
        "smiles": "C[C@H](O)[C@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dideoxy-D-ribo-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dideoxy-D-ribo-hexose; alpha-D-paratopyranose; paratose",
            "BrachyCyc: CPD-9399",
            "MetaCyc: CPD-16415; CPD-9399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd25673",
        "inchikey": "KYPWIZMAJMNPMJ-MOJAZDJTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "3,6-dideoxy-D-ribo-hexose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.87;1:8:14.58;1:9:11.43",
        "pkb": "1:7:-3.19;1:8:-3.53;1:9:-4.36;1:10:-4.37",
        "smiles": "C[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-aminoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-aminoadipate",
            "MetaCyc: CPD-9400"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.85,
        "deltagerr": 0.39,
        "formula": "C6H10NO4",
        "id": "cpd25674",
        "inchikey": "OYIFNHCXNCRBQI-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "D-aminoadipate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.42;1:10:2.01",
        "pkb": "1:7:9.53",
        "smiles": "[NH3+][C@H](CCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,5S)-5-carboxyethyl proline",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5S)-5-carboxyethyl proline",
            "MetaCyc: CPD-9401"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.43,
        "deltagerr": 2.09,
        "formula": "C8H12NO4",
        "id": "cpd25675",
        "inchikey": "ZASXUESHZGBSOD-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "(2S,5S)-5-carboxyethyl proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.38;1:13:1.60",
        "pkb": "1:9:11.62",
        "smiles": "O=C([O-])CC[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,5R)-5-carboxymethyl proline",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5R)-5-carboxymethyl proline",
            "MetaCyc: CPD-9402"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.59,
        "deltagerr": 2.07,
        "formula": "C7H10NO4",
        "id": "cpd25676",
        "inchikey": "LIZWYFXJOOUDNV-UHNVWZDZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "(2S,5R)-5-carboxymethyl proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.72;1:11:1.51",
        "pkb": "1:8:11.93",
        "smiles": "O=C([O-])C[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,5R)-5-carboxymethyl proline",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,5R)-5-carboxymethyl proline",
            "MetaCyc: CPD-9403"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.59,
        "deltagerr": 2.07,
        "formula": "C7H10NO4",
        "id": "cpd25677",
        "inchikey": "LIZWYFXJOOUDNV-RFZPGFLSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.0,
        "name": "(2R,5R)-5-carboxymethyl proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.72;1:11:1.51",
        "pkb": "1:8:11.93",
        "smiles": "O=C([O-])C[C@H]1CC[C@H](C(=O)[O-])[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(carboxymethyl-amino)-propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(carboxymethyl-amino)-propanoate; 3-(carboxymethyl-amino)-propionate",
            "MetaCyc: CPD-9405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.6,
        "deltagerr": 1.06,
        "formula": "C5H8NO4",
        "id": "cpd25678",
        "inchikey": "GAUBNQMYYJLWNF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "3-(carboxymethyl-amino)-propionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.70;1:10:1.50",
        "pkb": "1:6:10.93",
        "smiles": "O=C([O-])CC[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-beta-methylmalyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-beta-methylmalyl-CoA; erythro-beta-methylmalyl-CoA",
            "MetaCyc: CPD-9409"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -900.27,
        "deltagerr": 3.57,
        "formula": "C26H37N7O20P3S",
        "id": "cpd25679",
        "inchikey": "OTENCPQKSBPYCM-GQCNFOOOSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.0,
        "name": "(2R,3S)-beta-methylmalyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.64;1:42:0.91;1:44:5.94;1:45:0.82;1:47:3.05",
        "pkb": "1:30:4.90;1:31:-7.46;1:32:-1.06",
        "smiles": "C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-citramalyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-citramalyl-CoA; (R)-citramalyl-CoA; D-citramalyl-CoA",
            "MetaCyc: CPD-9414"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -901.69,
        "deltagerr": 3.6,
        "formula": "C26H37N7O20P3S",
        "id": "cpd25680",
        "inchikey": "XYGOWHUIVNMEIA-HNDAFXTKSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.0,
        "name": "(R)-citramalyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:40:3.61;1:42:0.91;1:43:5.94;1:46:0.82;1:48:3.03",
        "pkb": "1:30:4.90;1:31:-7.46;1:32:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-trans-aconitate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-trans-aconitate; trans-2-methylaconitate",
            "MetaCyc: CPD-9421"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -171.86,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "name": "2-methyl-trans-aconitate",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:8:4.40;1:11:3.77;1:12:3.14",
        "pkb": "",
        "smiles": "C/C(C(=O)[O-])=C(/CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "5-ketooctanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-ketooctanal; 5-oxooctanal; polyketoacid",
            "MetaCyc: CPD-9422",
            "PlantCyc: CPD-9422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.19,
        "deltagerr": 0.55,
        "formula": "C8H14O2",
        "id": "cpd25682",
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        "is_core": 1,
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        "mass": 144.0,
        "name": "5-ketooctanal",
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            "EQU"
        ],
        "pka": "1:4:17.52",
        "pkb": "1:9:-6.80;1:10:-7.49",
        "smiles": "CCCC(=O)CCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-aminooctanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-aminooctanal; 8-aminooctan-4-one",
            "MetaCyc: CPD-9423",
            "PlantCyc: CPD-9423"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 145.89,
        "deltagerr": 0.59,
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        "inchikey": "UYCHPUIDXXFEKR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "5-aminooctanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:10.17;1:10:-7.35",
        "smiles": "CCCC(=O)CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adenosine 5'-propyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: adenosine 5'-propyl phosphate",
            "MetaCyc: CPD-9429",
            "PlantCyc: CPD-9429"
        ],
        "charge": -1,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 389.0,
        "name": "adenosine 5'-propyl phosphate",
        "notes": [
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        ],
        "pka": "1:14:18.54;1:19:13.98;1:20:12.46;1:22:1.91",
        "pkb": "1:14:-6.38;1:15:3.94;1:16:-7.80;1:17:-1.05;1:19:-3.67;1:20:-3.85;1:25:-5.00",
        "smiles": "CCCOP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "DBTO",
        "abstract_compound": null,
        "aliases": [
            "Name: DBT-sulfoxide; DBTO; dibenzothiophene-5-oxide",
            "MetaCyc: CPD-943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8OS",
        "id": "cpd25685",
        "inchikey": "NGDPCAMPVQYGCW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "DBTO",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-7.02",
        "smiles": "O=S1c2ccccc2-c2ccccc21",
        "source": "Primary Database"
    },
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        "abbreviation": "propionyl-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: propionyl-AMP",
            "MetaCyc: CPD-9430",
            "PlantCyc: CPD-9430"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 3.07,
        "formula": "C14H19N5O8P",
        "id": "cpd25686",
        "inchikey": "HXYASMGHIVHQEN-MEKHUTDWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0,
        "name": "propionyl-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.54;1:21:13.98;1:22:12.46;1:24:0.83",
        "pkb": "1:15:-6.38;1:16:3.94;1:17:-7.80;1:18:-1.06;1:21:-3.67;1:22:-3.85;1:26:-5.00",
        "smiles": "CCCC(=O)OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Galp2,6S2-(1->3)-beta-D-Galp2S-(1->4)-alpha-D-Galp2,6S2-(1->3)-D-Galp2S",
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        "aliases": [
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            "BrachyCyc: CPD-9439",
            "MetaCyc: CPD-9439"
        ],
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": 1146.0,
        "name": "alpha-D-Galp2,6S2-(1->3)-beta-D-Galp2S-(1->4)-alpha-D-Galp2,6S2-(1->3)-D-Galp2S",
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        "smiles": "O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "DBTO2",
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            "MetaCyc: CPD-944"
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": 216.0,
        "name": "DBTO2",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "O=S1(=O)c2ccccc2-c2ccccc21",
        "source": "Primary Database"
    },
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        "abbreviation": "(2R)-4-malyl-CoA",
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            "Name: (2R)-4-malyl-CoA; (R)-malyl-CoA; D-malyl-CoA",
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": 883.0,
        "name": "(2R)-4-malyl-CoA",
        "notes": [
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        "pka": "1:39:3.58;1:41:0.91;1:42:5.94;1:44:0.82;1:47:3.01",
        "pkb": "1:29:4.90;1:30:-7.46;1:31:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside",
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        "aliases": [
            "Name: oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside",
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        "name": "oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside",
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        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oleanolate 3-beta-D-glucuronoside-28-glucoside",
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        "aliases": [
            "Name: oleanolate 3-beta-D-glucuronoside-28-glucoside",
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        "mass": 794.0,
        "name": "oleanolate 3-beta-D-glucuronoside-28-glucoside",
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        "source": "Primary Database"
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    {
        "abbreviation": "oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside-28-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside-28-glucoside",
            "MetaCyc: CPD-9464",
            "PlantCyc: CPD-9464"
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        "charge": -1,
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        "name": "oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside-28-glucoside",
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        "source": "Primary Database"
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        "abbreviation": "oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside-28-glucoside",
        "abstract_compound": null,
        "aliases": [
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        "name": "oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside-28-glucoside",
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    {
        "abbreviation": "oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside",
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        "aliases": [
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        "mass": 956.0,
        "name": "oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "gypsogenin-28-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: gypsogenin-28-beta-D-glucoside",
            "MetaCyc: CPD-9472",
            "PlantCyc: CPD-9472"
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        "name": "gypsogenin-28-beta-D-glucoside",
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        "source": "Primary Database"
    },
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        "abbreviation": "gypsogenate",
        "abstract_compound": null,
        "aliases": [
            "Name: gypsogenate; gypsogenic acid",
            "MetaCyc: CPD-9474",
            "PlantCyc: CPD-9474"
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        "charge": -2,
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        "deltagerr": 12.67,
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        "mass": 486.0,
        "name": "gypsogenate",
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    },
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        "abbreviation": "gypsogenate-28-beta-D-glucoside",
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        "aliases": [
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        "inchikey": "OKQLTVHTONLCTA-TZYDGOICSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "gypsogenate-28-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:37:15.20;1:38:14.72;1:39:14.25;1:40:13.18;1:41:12.19;1:43:4.57",
        "pkb": "1:37:-2.98;1:38:-3.04;1:39:-3.65;1:40:-3.68;1:41:-3.96;1:44:-7.27;1:45:-4.40",
        "smiles": "CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)[C@H](O)[C@@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])C5CC[C@]43C)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-alpha-hydroxygypsogenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-alpha-hydroxygypsogenate; 16-alpha-hydroxygypsogenic acid",
            "MetaCyc: CPD-9476",
            "PlantCyc: CPD-9476"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -201.06,
        "deltagerr": 12.63,
        "formula": "C30H44O6",
        "id": "cpd25698",
        "inchikey": "NZUXOCGZXRCSGC-JPROVCBJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "16-alpha-hydroxygypsogenate",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.00;1:32:14.39;1:34:4.21;1:36:4.83",
        "pkb": "1:31:-3.04;1:32:-3.06",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])C(O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])C5CC[C@]43C)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside; 16-alpha-hydroxygypsogenate-28-beta-D-glucoside",
            "MetaCyc: CPD-9477",
            "PlantCyc: CPD-9477"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -370.04,
        "deltagerr": 12.77,
        "formula": "C36H55O11",
        "id": "cpd25699",
        "inchikey": "HLXPBKFHRUAJIQ-XAZWKIQYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:37:15.26;1:38:14.83;1:39:14.47;1:40:13.16;1:41:14.05;1:42:12.19;1:44:4.43",
        "pkb": "1:37:-2.98;1:38:-3.04;1:39:-3.06;1:40:-3.65;1:41:-3.68;1:42:-3.96;1:46:-4.40",
        "smiles": "CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)[C@H](O)[C@@H]3O)C(O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])C5CC[C@]43C)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid; Astrantiagenin E; Caulosapogenin; Hederagenic acid; hederagenin",
            "AraCyc: CPD-9481",
            "CornCyc: CPD-9481",
            "MaizeCyc: CPD-9481",
            "MetaCyc: CPD-9481",
            "PlantCyc: CPD-9481"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -118.0,
        "deltagerr": 12.67,
        "formula": "C30H47O4",
        "id": "cpd25700",
        "inchikey": "PGOYMURMZNDHNS-MYPRUECHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.0,
        "name": "(3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:15.27;1:32:14.49;1:33:4.74",
        "pkb": "1:31:-2.79;1:32:-2.96",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid; medicagenate; medicagenic acid",
            "AraCyc: CPD-9483",
            "CornCyc: CPD-9483",
            "MaizeCyc: CPD-9483",
            "MetaCyc: CPD-9483",
            "PlantCyc: CPD-9483"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -201.06,
        "deltagerr": 12.63,
        "formula": "C30H44O6",
        "id": "cpd25701",
        "inchikey": "IDGXIXSKISLYAC-WNTKNEGGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.0,
        "name": "2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.16;1:32:13.63;1:33:4.28;1:35:4.93",
        "pkb": "1:31:-3.17;1:32:-3.45",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Glc-hederagenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Glc-hederagenin; hederagenin-3-O-beta-D-glucoside; hederagenin-3-O-glucoside",
            "MetaCyc: CPD-9484"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -276.48,
        "deltagerr": 12.79,
        "formula": "C36H57O9",
        "id": "cpd25702",
        "inchikey": "CCDRPBGPIXPGRW-DLQTVUGOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "3-Glc-hederagenin",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.82;1:38:15.33;1:39:13.19;1:40:14.33;1:41:12.21;1:42:4.74",
        "pkb": "1:37:-2.98;1:38:-2.79;1:39:-3.65;1:40:-3.68;1:41:-3.95;1:44:-4.94;1:45:-4.08",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23-Glc-medicagenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 23-Glc-medicagenic acid; medicagenate-23-O-B-glucoside; medicagenate-23-O-beta-D-glucoside; medicagenate-23-O-beta-glucoside; medicagenic acid-23-O-beta-glucoside",
            "MetaCyc: CPD-9486"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -370.04,
        "deltagerr": 12.77,
        "formula": "C36H55O11",
        "id": "cpd25703",
        "inchikey": "GMVJAWSHKWFNPN-HXZZEOLJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "23-Glc-medicagenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.85;1:38:15.35;1:39:13.02;1:40:14.37;1:41:12.17;1:42:13.58;1:43:4.74",
        "pkb": "1:37:-2.98;1:38:-3.17;1:39:-3.65;1:40:-3.68;1:41:-3.96;1:42:-3.45;1:46:-4.40",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "28-Glc-medicagenic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 28-Glc-medicagenic acid; medicagenate-28-O-B-glucoside; medicagenate-28-O-beta-D-glucoside; medicagenate-28-O-beta-glucoside; medicagenic acid-28-O-beta-glucoside",
            "MetaCyc: CPD-9487"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -359.54,
        "deltagerr": 12.77,
        "formula": "C36H54O11",
        "id": "cpd25704",
        "inchikey": "XCHARIIIZLLEBL-HXZZEOLJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "28-Glc-medicagenic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:37:15.08;1:38:14.02;1:39:13.16;1:40:14.55;1:41:12.21;1:43:4.11;1:44:4.86",
        "pkb": "1:37:-2.98;1:38:-3.18;1:39:-3.65;1:40:-3.68;1:41:-3.95;1:47:-4.38",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "28-Glc-hederagenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 28-Glc-hederagenin; hederagenin-28-O-B-glucoside; hederagenin-28-O-beta-D-glucoside; hederagenin-28-O-beta-glucoside",
            "MetaCyc: CPD-9488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -286.98,
        "deltagerr": 12.8,
        "formula": "C36H58O9",
        "id": "cpd25705",
        "inchikey": "WJMMBVSOQPALFO-DLQTVUGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "28-Glc-hederagenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:14.60;1:38:15.47;1:39:14.99;1:40:13.18;1:41:14.17;1:42:12.19",
        "pkb": "1:37:-2.98;1:38:-2.79;1:39:-2.96;1:40:-3.65;1:41:-3.68;1:42:-3.96;1:43:-7.27;1:44:-4.40",
        "smiles": "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Glc-soyasapogenol B",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Glc-soyasapogenol B; soyasapogenol B-3-O-B-glucoside; soyasapogenol B-3-O-beta-D-glucoside; soyasapogenol B-3-O-beta-glucoside",
            "MetaCyc: CPD-9489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -236.87,
        "deltagerr": 12.78,
        "formula": "C36H60O8",
        "id": "cpd25706",
        "inchikey": "SOMDRJIVEKIXDG-DYJSFFMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "3-Glc-soyasapogenol B",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.82;1:38:15.33;1:40:13.19;1:41:14.33;1:42:12.21",
        "pkb": "1:37:-2.98;1:38:-2.79;1:39:-0.40;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-4.94;1:44:-4.08",
        "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-Glc-soyasapogenol B",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-Glc-soyasapogenol B; soyasapogenol B-22-O-B-glucoside; soyasapogenol B-22-O-beta-D-glucoside; soyasapogenol B-22-O-beta-glucoside",
            "MetaCyc: CPD-9490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -236.87,
        "deltagerr": 12.78,
        "formula": "C36H60O8",
        "id": "cpd25707",
        "inchikey": "BDZLOOXOTLDZJX-JDHOOSEQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "22-Glc-soyasapogenol B",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.60;1:38:15.47;1:39:14.99;1:40:13.18;1:41:14.17;1:42:12.21",
        "pkb": "1:37:-2.98;1:38:-2.79;1:39:-2.96;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-4.94;1:44:-4.08",
        "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23-Glc-soyasapogenol B",
        "abstract_compound": null,
        "aliases": [
            "Name: 23-Glc-soyasapogenol B; soyasapogenol-B-23-O-B-D-glucoside; soyasapogenol-B-23-O-beta-D-glucoside",
            "MetaCyc: CPD-9491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -236.87,
        "deltagerr": 12.78,
        "formula": "C36H60O8",
        "id": "cpd25708",
        "inchikey": "YTOCWWQIMKHRPX-LMOAGLASSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0,
        "name": "23-Glc-soyasapogenol B",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.69;1:38:15.17;1:40:14.23;1:41:13.19;1:42:12.21",
        "pkb": "1:37:-2.98;1:38:-2.96;1:39:-0.40;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-4.06;1:44:-4.93",
        "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Glc-soyasapogenol E",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Glc-soyasapogenol E; soyasapogenol-E-3-O-B-glucoside; soyasapogenol-E-3-O-beta-D-glucoside; soyasapogenol-E-3-O-beta-glucoside",
            "MetaCyc: CPD-9492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.31,
        "deltagerr": 12.75,
        "formula": "C36H58O8",
        "id": "cpd25709",
        "inchikey": "ALXGAHXXVSWGDV-BYXXEIBDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "3-Glc-soyasapogenol E",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.82;1:38:15.33;1:40:13.19;1:41:14.33;1:42:12.21",
        "pkb": "1:37:-2.98;1:38:-2.79;1:39:-7.49;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-4.94;1:44:-4.08",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "23-Glc-soyasapogenol E",
        "abstract_compound": null,
        "aliases": [
            "Name: 23-Glc-soyasapogenol E; soyasapogenol E-23-O-B-glucoside; soyasapogenol E-23-O-beta-D-glucoside; soyasapogenol E-23-O-beta-glucoside",
            "MetaCyc: CPD-9493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -230.31,
        "deltagerr": 12.75,
        "formula": "C36H58O8",
        "id": "cpd25710",
        "inchikey": "ORBKYZVAOYYRJD-JPNGUODHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.0,
        "name": "23-Glc-soyasapogenol E",
        "notes": [
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        "pka": "1:37:14.69;1:38:15.17;1:40:14.23;1:41:13.19;1:42:12.21",
        "pkb": "1:37:-2.98;1:38:-2.96;1:39:-7.49;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-4.06;1:44:-4.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-Dihydroxyanisole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dihydroxyanisole; 3,5-dihydroxyanisole; 5-Methoxyresorcinol; 5-methoxyresorcinol; Flamenol; Phloroglucinol monomethyl ether; flamenol; phloroglucinol monomethyl ether",
            "AraCyc: CPD-9494",
            "CornCyc: CPD-9494",
            "MetaCyc: CPD-9494",
            "PlantCyc: CPD-9494",
            "SoyCyc: CPD-9494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.99,
        "deltagerr": 1.39,
        "formula": "C7H8O3",
        "id": "cpd25711",
        "inchikey": "HDVRLUFGYQYLFJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "3,5-Dihydroxyanisole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.23;1:9:10.68",
        "pkb": "1:8:-5.42;1:9:-5.42;1:10:-4.85",
        "smiles": "COc1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Hydroxy-3,5-dimethoxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Hydroxy-3,5-dimethoxybenzene; 3,5-dimethoxyphenol; Phloroglucinol dimethyl ether; Taxicatigenin",
            "AraCyc: CPD-9499",
            "CornCyc: CPD-9499",
            "MetaCyc: CPD-9499",
            "PlantCyc: CPD-9499",
            "SoyCyc: CPD-9499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.68,
        "deltagerr": 1.84,
        "formula": "C8H10O3",
        "id": "cpd25712",
        "inchikey": "XQDNFAMOIPNVES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "1-Hydroxy-3,5-dimethoxybenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.46",
        "pkb": "1:9:-5.47;1:10:-4.55;1:11:-5.17",
        "smiles": "COc1cc(O)cc(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,5-trimethoxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5-trimethoxybenzene; TMB; phloroglucinol trimethyl ether; sym-trimethoxybenzene",
            "AraCyc: CPD-9500",
            "CornCyc: CPD-9500",
            "MetaCyc: CPD-9500",
            "PlantCyc: CPD-9500",
            "SoyCyc: CPD-9500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.64,
        "deltagerr": 2.57,
        "formula": "C9H12O3",
        "id": "cpd25713",
        "inchikey": "LKUDPHPHKOZXCD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "1,3,5-trimethoxybenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.37;1:11:-4.87;1:12:-5.38",
        "smiles": "COc1cc(OC)cc(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxy 5 hydroxytoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxy 5 hydroxytoluene; 3-methoxy-5-hydroxytoluene; 3-methoxy-5-methylphenol; 5-methoxy-m-cresol; orcinol monomethyl ether",
            "MetaCyc: CPD-9501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.91,
        "deltagerr": 1.12,
        "formula": "C8H10O2",
        "id": "cpd25714",
        "inchikey": "NOTCZLKDULMKBR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "3-methoxy 5 hydroxytoluene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.62",
        "pkb": "1:9:-5.71;1:10:-4.84",
        "smiles": "COc1cc(C)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydro-3-oxo-anthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydro-3-oxo-anthranilate; 2,3-dihydro-3-oxo-anthranilic acid",
            "MetaCyc: CPD-9520"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.45,
        "deltagerr": 1.22,
        "formula": "C7H6NO3",
        "id": "cpd25715",
        "inchikey": "COUMSKJSDNELQF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "2,3-dihydro-3-oxo-anthranilate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:-1.64;1:10:3.76",
        "pkb": "1:8:8.19;1:9:-5.71",
        "smiles": "[NH3+][c-]1c(C(=O)[O-])cccc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-hydroxy-(+)-delta-cadinene",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxy-(+)-delta-cadinene",
            "AraCyc: CPD-9523",
            "CornCyc: CPD-9523",
            "MetaCyc: CPD-9523",
            "PlantCyc: CPD-9523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.36,
        "deltagerr": 1.73,
        "formula": "C15H24O",
        "id": "cpd25716",
        "inchikey": "NOCUZOKOOMNRCW-RFHHWMCGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "8-hydroxy-(+)-delta-cadinene",
        "notes": [
            "GC"
        ],
        "pka": "1:16:18.90",
        "pkb": "1:16:-1.09",
        "smiles": "CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desoxyhemigossypol",
        "abstract_compound": null,
        "aliases": [
            "Name: desoxyhemigossypol",
            "MetaCyc: CPD-9524",
            "PlantCyc: CPD-9524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H16O3",
        "id": "cpd25717",
        "inchikey": "UACUHHDLYFQIDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "desoxyhemigossypol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.93;1:17:12.61",
        "pkb": "1:16:-6.41;1:17:-6.07;1:18:-4.89",
        "smiles": "Cc1cc2c3c(c(O)c(O)c(C(C)C)c3c1)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gossypol-6,6'-dimethyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: gossypol-6,6'-dimethyl ether",
            "MetaCyc: CPD-9527",
            "PlantCyc: CPD-9527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.45,
        "deltagerr": 5.33,
        "formula": "C32H34O8",
        "id": "cpd25718",
        "inchikey": "UFXIRFJKOAVGEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "gossypol-6,6'-dimethyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:8.89;1:36:8.40;1:37:7.90;1:38:13.10",
        "pkb": "1:33:-7.07;1:34:-7.66;1:35:-6.42;1:36:-5.55;1:37:-5.55;1:38:-5.75;1:39:-5.20;1:40:-4.60",
        "smiles": "COc1c(O)c(C=O)c2c(O)c(-c3c(O)cc4c(C=O)c(O)c(OC)c(C(C)C)c4c3C)c(C)cc2c1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desoxyhemigossypol-6-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: desoxyhemigossypol-6-methyl ether",
            "MetaCyc: CPD-9528",
            "PlantCyc: CPD-9528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18O3",
        "id": "cpd25719",
        "inchikey": "ZMCDJIAUWJBTEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "desoxyhemigossypol-6-methyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.34",
        "pkb": "1:17:-5.22;1:18:-5.20;1:19:-4.59",
        "smiles": "COc1c(O)c2c3c(cc(C)cc3c1C(C)C)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hemigossypol-6-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: hemigossypol-6-methyl ether",
            "MetaCyc: CPD-9529",
            "PlantCyc: CPD-9529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.71,
        "deltagerr": 2.49,
        "formula": "C16H18O4",
        "id": "cpd25720",
        "inchikey": "XOXRFBVTHNRDNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "hemigossypol-6-methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.59;1:19:8.65",
        "pkb": "1:17:-7.37;1:18:-5.62;1:19:-5.15;1:20:-4.90",
        "smiles": "COc1c(O)c(C=O)c2c(O)cc(C)cc2c1C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxy-4'5'-dimethoxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-4'5'-dimethoxyisoflavone",
            "MetaCyc: CPD-9530",
            "PlantCyc: CPD-9530"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.04,
        "deltagerr": 2.62,
        "formula": "C17H13O5",
        "id": "cpd25721",
        "inchikey": "VFZIJLPRJAQGFO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "7-hydroxy-4'5'-dimethoxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.48",
        "pkb": "1:18:-7.99;1:19:-8.21;1:20:-5.11;1:21:-4.52;1:22:-5.65",
        "smiles": "COc1ccc(-c2coc3cc([O-])ccc3c2=O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',7-dihydroxy-4',5'-dimethoxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',7-dihydroxy-4',5'-dimethoxyisoflavone",
            "MetaCyc: CPD-9531",
            "PlantCyc: CPD-9531"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -109.52,
        "deltagerr": 2.75,
        "formula": "C17H13O6",
        "id": "cpd25722",
        "inchikey": "UYOJEKMKWXYOEQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "2',7-dihydroxy-4',5'-dimethoxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.47;1:19:9.05",
        "pkb": "1:18:-7.99;1:19:-5.80;1:20:-8.23;1:21:-4.52;1:22:-5.11;1:23:-5.65",
        "smiles": "COc1cc(O)c(-c2coc3cc([O-])ccc3c2=O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rot-2'-enonate",
        "abstract_compound": null,
        "aliases": [
            "Name: rot-2'-enonate; rot-2'-enonic acid",
            "MetaCyc: CPD-9534",
            "PlantCyc: CPD-9534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.25,
        "deltagerr": 3.84,
        "formula": "C23H24O6",
        "id": "cpd25723",
        "inchikey": "GBVCHRDRVDOMQV-RTWAWAEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "rot-2'-enonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.78;1:24:7.59",
        "pkb": "1:24:-6.73;1:25:-7.87;1:26:-4.75;1:27:-5.14;1:28:-4.30;1:29:-5.60",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(O)c(CC=C(C)C)c3O[C@@H]1CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-hydroxy-rot-2'-enonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-hydroxy-rot-2'-enonate; 4'-hydroxy-rot-2'-enonic acid",
            "MetaCyc: CPD-9535",
            "PlantCyc: CPD-9535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.48,
        "deltagerr": 3.84,
        "formula": "C23H24O7",
        "id": "cpd25724",
        "inchikey": "STQIAJVGXVCTSD-OIZWPPBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "4'-hydroxy-rot-2'-enonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.76;1:24:15.18;1:25:7.59",
        "pkb": "1:24:-2.73;1:25:-6.73;1:26:-7.87;1:27:-4.75;1:28:-5.14;1:29:-4.30;1:30:-5.60",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(O)c(C/C=C(\\C)CO)c3O[C@@H]1CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-hydroxy-rot-2'-enonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-hydroxy-rot-2'-enonate; 5'-hydroxy-rot-2'-enonic acid",
            "MetaCyc: CPD-9536",
            "PlantCyc: CPD-9536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.48,
        "deltagerr": 3.84,
        "formula": "C23H24O7",
        "id": "cpd25725",
        "inchikey": "STQIAJVGXVCTSD-UKQHVQKXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "5'-hydroxy-rot-2'-enonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.76;1:24:15.18;1:25:7.59",
        "pkb": "1:24:-2.73;1:25:-6.73;1:26:-7.87;1:27:-4.75;1:28:-5.14;1:29:-4.30;1:30:-5.60",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(O)c(C/C=C(/C)CO)c3O[C@@H]1CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-hydroxyrotenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-hydroxyrotenone; 8'-hydroxyrotenone; amorphigenin",
            "MetaCyc: CPD-9544",
            "PlantCyc: CPD-9544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.82,
        "deltagerr": 5.02,
        "formula": "C23H22O7",
        "id": "cpd25726",
        "inchikey": "ZJMLELXRQUXRIU-HBGVWJBISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "3'-hydroxyrotenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.95;1:24:15.13",
        "pkb": "1:24:-2.75;1:25:-7.90;1:26:-4.94;1:27:-5.26;1:28:-4.20;1:29:-4.62;1:30:-5.68",
        "smiles": "C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5,10-diazaanthracene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-5,10-diazaanthracene; 2-hydroxy-phenazine; 2-hydroxyphenazine; 2-phenazinol",
            "MetaCyc: CPD-9546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.86,
        "deltagerr": 2.03,
        "formula": "C12H8N2O",
        "id": "cpd25727",
        "inchikey": "AZHUGLQVXUMICS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "2-hydroxy-5,10-diazaanthracene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:17.20",
        "pkb": "1:13:3.50;1:14:-1.89",
        "smiles": "O=c1ccc2nc3ccccc3[nH]c-2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phenazinecarboxylic acid, 2-hydroxy",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phenazinecarboxylic acid, 2-hydroxy; 2-hydroxy-phenazine-1-carboxylic acid; 2-hydroxyphenazine-1-carboxylate; 2-hydroxyphenazine-1-carboxylic acid",
            "MetaCyc: CPD-9547"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 23.27,
        "deltagerr": 2.08,
        "formula": "C13H7N2O3",
        "id": "cpd25728",
        "inchikey": "GVQIFYBFFGQRGS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "1-phenazinecarboxylic acid, 2-hydroxy",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.55;1:18:3.45",
        "pkb": "1:14:0.37;1:15:-3.46",
        "smiles": "O=C([O-])c1c2[nH]c3ccccc3nc-2ccc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-lactide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-lactide",
            "MetaCyc: CPD-9549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.54,
        "deltagerr": 1.93,
        "formula": "C6H8O4",
        "id": "cpd25729",
        "inchikey": "JJTUDXZGHPGLLC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "L-lactide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-7.13;1:8:-7.93",
        "smiles": "CC1OC(=O)C(C)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,6-kestotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,6-kestotetraose",
            "BrachyCyc: CPD-9550",
            "CornCyc: CPD-9550",
            "MetaCyc: CPD-9550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -281.46,
        "deltagerr": 1.64,
        "formula": "C24H42O21",
        "id": "cpd25730",
        "inchikey": "OLSNVZYFDBPHML-DLQNOBSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.0,
        "name": "6,6-kestotetraose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.05;1:32:13.71;1:33:13.34;1:34:14.47;1:35:12.69;1:36:12.31;1:37:11.97;1:38:11.54",
        "pkb": "1:31:-3.69;1:32:-3.69;1:33:-3.69;1:34:-3.68;1:35:-3.95;1:36:-4.04;1:37:-4.04;1:38:-4.04",
        "smiles": "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,8-Trihydroxy-6-methylanthrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,8-Trihydroxy-6-methylanthrone; 1,3,8-trihydroxy-6-methylanthrone; emodin anthrone; emodinanthrone",
            "CornCyc: CPD-9557",
            "MetaCyc: CPD-9557",
            "PlantCyc: CPD-9557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.01,
        "deltagerr": 4.28,
        "formula": "C15H12O4",
        "id": "cpd25731",
        "inchikey": "LAJSXCAVRQXZIO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "1,3,8-Trihydroxy-6-methylanthrone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.40;1:16:7.86;1:17:8.87;1:18:9.65",
        "pkb": "1:16:-6.64;1:17:-5.62;1:18:-5.33;1:19:-7.75",
        "smiles": "Cc1cc(O)c2c(c1)Cc1cc(O)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "emodin dianthrone",
        "abstract_compound": null,
        "aliases": [
            "Name: emodin dianthrone",
            "CornCyc: CPD-9558",
            "MetaCyc: CPD-9558",
            "PlantCyc: CPD-9558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.06,
        "deltagerr": 8.62,
        "formula": "C30H20O8",
        "id": "cpd25732",
        "inchikey": "FNQXONDLUBKCKL-VHXPQNKSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "emodin dianthrone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:7.36;1:32:7.89;1:33:8.43;1:34:9.27;1:35:8.85;1:36:9.75",
        "pkb": "1:31:-6.65;1:32:-6.65;1:33:-5.63;1:34:-5.63;1:35:-5.34;1:36:-5.34;1:37:-7.52;1:38:-8.12",
        "smiles": "Cc1cc(O)c2c(c1)/C(=C1\\c3cc(C)cc(O)c3C(=O)c3c(O)cc(O)cc31)c1cc(O)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione; protohypericin",
            "CornCyc: CPD-9561",
            "MetaCyc: CPD-9561",
            "PlantCyc: CPD-9561"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H16O8",
        "id": "cpd25733",
        "inchikey": "YLILOANQCQKPOD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:6.88;1:32:7.67;1:33:6.41;1:34:7.25;1:35:8.62;1:36:9.20",
        "pkb": "1:31:-7.13;1:32:-7.13;1:33:-7.13;1:34:-7.13;1:35:-5.70;1:36:-5.70;1:37:-0.85;1:38:-1.45",
        "smiles": "Cc1cc(O)c2c(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c(O)cc(C)cc7c(c65)c(c2c1)c34",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-N-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-N-Glc; IAA-N-beta-D-glucose; IAA-N-glucose; N-beta-D-glucopyranosol IAA; N-beta-D-glucopyranosyl IAA; N-beta-D-glucopyranosyl indole-3-acetate; indole-3-acetyl-N-beta-D-glucose",
            "MetaCyc: CPD-9567",
            "PlantCyc: CPD-9567"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -184.69,
        "deltagerr": 2.19,
        "formula": "C16H18NO7",
        "id": "cpd25734",
        "inchikey": "MVSQEPAOMLRIRW-YMILTQATSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "IAA-N-Glc",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.04;1:19:4.08;1:21:13.27;1:22:14.43;1:23:12.36",
        "pkb": "1:18:-2.98;1:21:-3.65;1:22:-3.67;1:23:-3.85;1:24:-4.34",
        "smiles": "O=C([O-])Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Asp-N-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Asp-N-Glc; IAA-aspartate-N-beta-D-glucose; IAA-aspartic acid-N-beta-D-glucose; indole-3-acetyl-aspartate-N-beta-D-glucose; indole-3-acetyl-aspartic acid N-beta-glucose",
            "MetaCyc: CPD-9568",
            "PlantCyc: CPD-9568"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.91,
        "deltagerr": 1.13,
        "formula": "C20H22N2O10",
        "id": "cpd25735",
        "inchikey": "SWNWAVRKVMTEIQ-NUOSUUATSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.0,
        "name": "IAA-Asp-N-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.81;1:23:15.07;1:26:5.40;1:27:13.17;1:28:14.50;1:29:12.34;1:30:3.55",
        "pkb": "1:23:-2.98;1:27:-3.65;1:28:-3.67;1:29:-3.85",
        "smiles": "O=C([O-])CC(NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-carbamoylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-5-carbamoylpyridine; 6-amino-nicotinsaeureamid; 6-aminonicotinamide; aminonicotinamide",
            "MetaCyc: CPD-9571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.23,
        "deltagerr": 0.84,
        "formula": "C6H7N3O",
        "id": "cpd25736",
        "inchikey": "ZLWYEPMDOUQDBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "2-amino-5-carbamoylpyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.21",
        "pkb": "1:9:5.27;1:10:-0.47",
        "smiles": "NC(=O)c1ccc(N)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Glu-N-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Glu-N-Glc; IAA-glutamate-N-beta-D-glucose; IAA-glutamic acid-N-beta-D-glucose; indole-3-acetyl-glumatic acid-N-beta-glucose; indole-3-acetyl-glutamate-N-beta-D-glucose",
            "MetaCyc: CPD-9573",
            "PlantCyc: CPD-9573"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -291.67,
        "deltagerr": 2.31,
        "formula": "C21H24N2O10",
        "id": "cpd25737",
        "inchikey": "PPKYVFHFFAMMLR-NDXMBDNFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.0,
        "name": "IAA-Glu-N-Glc",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.82;1:24:15.07;1:27:4.33;1:28:13.18;1:29:14.50;1:30:12.34;1:32:3.51",
        "pkb": "1:24:-2.98;1:28:-3.65;1:29:-3.67;1:30:-3.85",
        "smiles": "O=C([O-])CC[C@H](NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Val",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Val; IAA-valine; indole-3-acetyl-L-valine; indole-3-acetyl-valine",
            "AraCyc: CPD-9577",
            "CornCyc: CPD-9577",
            "MetaCyc: CPD-9577",
            "PlantCyc: CPD-9577"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.17,
        "deltagerr": 1.73,
        "formula": "C15H17N2O3",
        "id": "cpd25738",
        "inchikey": "AZEGJHGXTSUPPG-AWEZNQCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0,
        "name": "IAA-Val",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.17;1:17:14.22;1:20:4.15",
        "pkb": "1:18:-2.23",
        "smiles": "CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Phe",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Phe; indole-3-acetyl-L-phenylalanine; indole-3-acetyl-phenylalanine",
            "AraCyc: CPD-9582",
            "CornCyc: CPD-9582",
            "MetaCyc: CPD-9582",
            "PlantCyc: CPD-9582"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -17.73,
        "deltagerr": 2.07,
        "formula": "C19H17N2O3",
        "id": "cpd25739",
        "inchikey": "BUGQHORRADGONS-KRWDZBQOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "IAA-Phe",
        "notes": [
            "GC"
        ],
        "pka": "1:20:16.17;1:21:14.06;1:24:4.10",
        "pkb": "1:22:-2.79",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-OH-IAA-Val",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-OH-IAA-Val; 6-hydroxy-IAA-valine; 6-hydroxy-indole-3-acetyl-L-valine; 6-hydroxy-indole-3-acetyl-valine; N-(6-hydroxyinol-3-ylacetyl)-valine",
            "AraCyc: CPD-9583",
            "MetaCyc: CPD-9583",
            "PlantCyc: CPD-9583"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -92.65,
        "deltagerr": 1.72,
        "formula": "C15H17N2O4",
        "id": "cpd25740",
        "inchikey": "SEUUNRVBBVWRRE-AWEZNQCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "6-OH-IAA-Val",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.09;1:17:14.21;1:18:9.52;1:21:3.99",
        "pkb": "1:18:-5.53;1:19:-2.23",
        "smiles": "CC(C)[C@H](NC(=O)Cc1c[nH]c2cc(O)ccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-OH-IAA-Phe",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-OH-IAA-Phe; 6-hydroxy-IAA-phenylalanine; 6-hydroxy-indole-3-acetyl-phenylalanine; N-(6-hydroxyinol-3-ylacetyl)-phenylalanine",
            "AraCyc: CPD-9584",
            "MetaCyc: CPD-9584",
            "PlantCyc: CPD-9584"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -57.21,
        "deltagerr": 2.07,
        "formula": "C19H17N2O4",
        "id": "cpd25741",
        "inchikey": "XYOSMXFVURVKBE-KRWDZBQOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "6-OH-IAA-Phe",
        "notes": [
            "GC"
        ],
        "pka": "1:20:17.09;1:21:14.06;1:22:9.52;1:25:3.96",
        "pkb": "1:22:-5.53;1:23:-2.79",
        "smiles": "O=C(Cc1c[nH]c2cc(O)ccc12)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one; maysin",
            "CornCyc: CPD-9588",
            "MetaCyc: CPD-9588",
            "PlantCyc: CPD-9588"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -393.04,
        "deltagerr": 4.39,
        "formula": "C27H27O14",
        "id": "cpd25742",
        "inchikey": "GKLSYIMLZDYQBJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.0,
        "name": "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one",
        "notes": [
            "GC"
        ],
        "pka": "1:28:8.75;1:29:11.73;1:31:6.14;1:32:13.34;1:34:7.71;1:35:14.76;1:36:12.20;1:37:12.63",
        "pkb": "1:28:-6.72;1:29:-6.32;1:31:-7.79;1:32:-3.61;1:34:-6.48;1:35:-3.68;1:36:-4.00;1:37:-3.95",
        "smiles": "CC1OC(c2c([O-])cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-{2-oxoindol-3-ylacetyl)-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-{2-oxoindol-3-ylacetyl)-beta-D-glucopyranoside; 2-oxindole-3-acetyl-beta-D-glucose; 2-oxoindole-3-acetyl-beta-D-glucose; OxIAA-Glc",
            "AraCyc: CPD-9592",
            "MetaCyc: CPD-9592",
            "PlantCyc: CPD-9592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.28,
        "deltagerr": 1.58,
        "formula": "C16H19NO8",
        "id": "cpd25743",
        "inchikey": "MLVJTFNIARPUAO-LCNORDJOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "1-O-{2-oxoindol-3-ylacetyl)-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.56;1:17:17.30;1:18:15.03;1:20:13.21;1:21:14.42;1:22:12.30",
        "pkb": "1:18:-2.98;1:20:-3.65;1:21:-3.68;1:22:-3.96;1:23:-5.55;1:24:-4.37",
        "smiles": "O=C(CC1C(=O)Nc2ccccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OxIAA-Phe",
        "abstract_compound": null,
        "aliases": [
            "Name: OxIAA-Phe; oxindole-3-acetyl-phenylalanine; oxoindole-3-acetyl-phenylalanine",
            "MetaCyc: CPD-9595",
            "PlantCyc: CPD-9595"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 86.9,
        "deltagerr": 1.71,
        "formula": "C19H17N2O4",
        "id": "cpd25744",
        "inchikey": "GRYJISMAHTWQHT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "OxIAA-Phe",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.93;1:20:15.24;1:21:18.05;1:25:3.73",
        "pkb": "1:22:-2.23;1:23:-5.77",
        "smiles": "O=C(CC1C(=O)Nc2ccccc21)NC(Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OxIAA-Val",
        "abstract_compound": null,
        "aliases": [
            "Name: OxIAA-Val; oxindole-3-acetyl-valine; oxoindole-3-acetyl-valine",
            "MetaCyc: CPD-9596",
            "PlantCyc: CPD-9596"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 54.68,
        "deltagerr": 1.62,
        "formula": "C15H17N2O4",
        "id": "cpd25745",
        "inchikey": "FSEDSDXBTJRCGH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "OxIAA-Val",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.93;1:16:18.02;1:17:15.32;1:21:3.72",
        "pkb": "1:18:-1.74;1:19:-5.72",
        "smiles": "CC(C)C(NC(=O)CC1C(=O)Nc2ccccc21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimeric urushiol peroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: dimeric urushiol peroxide",
            "MetaCyc: CPD-9598",
            "PlantCyc: CPD-9598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.94,
        "deltagerr": 4.19,
        "formula": "C42H58O5",
        "id": "cpd25746",
        "inchikey": "LHTWOCYDZMMOOG-IVXJDZNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 658.0,
        "name": "dimeric urushiol peroxide",
        "notes": [
            "GC"
        ],
        "pka": "1:43:9.25;1:44:9.85;1:45:12.68;1:46:13.28",
        "pkb": "1:43:-6.29;1:44:-6.29;1:45:-6.28;1:46:-6.28;1:47:-4.22",
        "smiles": "C/C=C\\C=C\\C=C\\C(CCCCCCCc1cccc(O)c1O)OC(/C=C/C=C/C=C\\C)CCCCCCCc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OxIAA-Asp-N-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: OxIAA-Asp-N-Glc; OxIAA-aspartate-beta-glucose; glucopyranosyl-beta-1-N-oxindole-3-acetyl-N-aspartate; glucopyranosyl-beta-1-N-oxindole-3-acetyl-N-aspartic acid; oxindole-3-acetyl-aspartate-N-beta-glucose",
            "MetaCyc: CPD-9602",
            "PlantCyc: CPD-9602"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -351.06,
        "deltagerr": 2.44,
        "formula": "C20H22N2O11",
        "id": "cpd25747",
        "inchikey": "YEQCZLUNTZHCGP-BDDOYPOTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "OxIAA-Asp-N-Glc",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.72;1:21:14.15;1:26:5.02;1:27:13.31;1:28:14.88;1:29:12.51;1:32:3.23",
        "pkb": "1:27:-3.65;1:28:-3.66;1:29:-3.79",
        "smiles": "O=C([O-])C[C@H](NC(=O)CC1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OxIAA-Asp-N-Glc-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: OxIAA-Asp-N-Glc-Glc; glucopyranosyl-beta-1,4-glucopyranosyl-beta-1-N-oxindole-3-acetyl-N-aspartic acid; oxindole-3-acetyl-aspartate-N-beta-glucosyl-beta-1,4-glucose; oxindole-3-acetyl-aspartatic acid-N-beta-glucosyl-beta-1,4-glucose; oxindole-3-acetyl-aspartyl-N-beta-glucosyl-beta-1,4-glucoside",
            "MetaCyc: CPD-9603",
            "PlantCyc: CPD-9603"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -509.54,
        "deltagerr": 3.62,
        "formula": "C26H32N2O16",
        "id": "cpd25748",
        "inchikey": "DYFLXRJSODBNCV-JYOFUZOCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.0,
        "name": "OxIAA-Asp-N-Glc-Glc",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.63;1:27:14.05;1:33:5.02;1:35:14.53;1:36:13.59;1:37:12.75;1:38:12.22;1:41:3.23",
        "pkb": "1:35:-3.68;1:36:-3.67;1:37:-3.79;1:38:-3.95",
        "smiles": "O=C([O-])C[C@H](NC(=O)CC1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c2ccccc21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorobiumquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorobiumquinone",
            "MetaCyc: CPD-9611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 739.83,
        "deltagerr": 4.81,
        "formula": "C47H64O3",
        "id": "cpd25749",
        "inchikey": "YWMLSCOVGHJYHM-ILMHSFRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "chlorobiumquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:49:-7.34;1:50:-8.91",
        "smiles": "CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)C1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caldariellaquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylsulfanyl)-1-benzothiophene-4,7-dione; Caldariellaquinone; caldariellaquinone",
            "KEGG: C20624",
            "MetaCyc: CPD-9612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.68,
        "deltagerr": 3.21,
        "formula": "C39H66O2S2",
        "id": "cpd25750",
        "inchikey": "GHRWXPXOBGRSHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.0,
        "name": "caldariellaquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:-7.63;1:11:-9.51",
        "smiles": "CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhodoquinone-10",
        "abstract_compound": null,
        "aliases": [
            "Name: rhodoquinone-10",
            "MetaCyc: CPD-9613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1033.83,
        "deltagerr": 6.42,
        "formula": "C58H89NO3",
        "id": "cpd25751",
        "inchikey": "WDVDSFZLRFLVJT-AVRCVIBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 847.0,
        "name": "rhodoquinone-10",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:19.56",
        "pkb": "1:59:-8.47;1:60:-9.48;1:62:-4.98",
        "smiles": "COC1=C(N)C(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4,7-trihydroxy-6,8-dimethoxy-2methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,7-trihydroxy-6,8-dimethoxy-2methylanthraquinone; robustaquinone A",
            "MetaCyc: CPD-9615",
            "PlantCyc: CPD-9615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.19,
        "deltagerr": 4.57,
        "formula": "C17H14O7",
        "id": "cpd25752",
        "inchikey": "BHXGNEJDWATDFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "1,4,7-trihydroxy-6,8-dimethoxy-2methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.71;1:19:10.51;1:21:7.27",
        "pkb": "1:18:-5.57;1:19:-5.56;1:20:-7.61;1:21:-6.44;1:22:-8.47;1:23:-4.64;1:24:-5.26",
        "smiles": "COc1cc2c(c(OC)c1O)C(=O)c1c(O)c(C)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxy-6,7-dimethoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-6,7-dimethoxy-2-methylanthraquinone; robustaquinone B",
            "MetaCyc: CPD-9616",
            "PlantCyc: CPD-9616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.53,
        "deltagerr": 4.23,
        "formula": "C17H14O6",
        "id": "cpd25753",
        "inchikey": "DQVJBPZRWJRGJO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "1-hydroxy-6,7-dimethoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.71;1:19:10.53",
        "pkb": "1:18:-5.57;1:19:-5.55;1:20:-7.53;1:21:-8.36;1:22:-5.34;1:23:-4.61",
        "smiles": "COc1cc2c(cc1OC)C(=O)c1c(O)c(C)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,8-dihydroxy-1,3-dimethoxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,8-dihydroxy-1,3-dimethoxyanthraquinone; robustaquinone C",
            "MetaCyc: CPD-9617",
            "PlantCyc: CPD-9617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.64,
        "deltagerr": 4.12,
        "formula": "C16H12O6",
        "id": "cpd25754",
        "inchikey": "FSJQILFEYGANSZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "2,8-dihydroxy-1,3-dimethoxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.25;1:19:7.27",
        "pkb": "1:17:-5.65;1:18:-7.52;1:19:-6.43;1:20:-8.41;1:21:-4.64;1:22:-5.26",
        "smiles": "COc1cc2c(c(OC)c1O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,7-dihydroxy-6-methoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-dihydroxy-6-methoxy-2-methylanthraquinone; robustaquinone D",
            "MetaCyc: CPD-9618",
            "PlantCyc: CPD-9618"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.77,
        "deltagerr": 4.01,
        "formula": "C16H12O5",
        "id": "cpd25755",
        "inchikey": "BVNMMZKNCPOEFW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "1,7-dihydroxy-6-methoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.72;1:18:8.69",
        "pkb": "1:17:-6.11;1:18:-5.63;1:19:-7.41;1:20:-8.26;1:21:-4.91",
        "smiles": "COc1cc2c(cc1O)C(=O)c1c(ccc(C)c1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,8-trihydroxy-1,3-dimethoxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,8-trihydroxy-1,3-dimethoxyanthraquinone; robustaquinone E",
            "MetaCyc: CPD-9619",
            "PlantCyc: CPD-9619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.87,
        "deltagerr": 4.46,
        "formula": "C16H12O7",
        "id": "cpd25756",
        "inchikey": "DGUUJRSNOLQLSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "2,5,8-trihydroxy-1,3-dimethoxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.24;1:18:8.48;1:20:7.26",
        "pkb": "1:17:-5.57;1:18:-5.57;1:19:-7.62;1:20:-6.44;1:21:-8.48;1:22:-4.64;1:23:-5.26",
        "smiles": "COc1cc2c(c(OC)c1O)C(=O)c1c(O)ccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-1-benzazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-1-benzazine; 3-methylquinoline; beta-methylquinoline",
            "MetaCyc: CPD-962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.42,
        "deltagerr": 1.08,
        "formula": "C10H9N",
        "id": "cpd25757",
        "inchikey": "DTBDAFLSBDGPEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.0,
        "name": "3-methyl-1-benzazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.91",
        "smiles": "Cc1cnc2ccccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,5,8-tetrahydroxy-2-methoxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5,8-tetrahydroxy-2-methoxyanthraquinone; robustaquinone F",
            "MetaCyc: CPD-9620",
            "PlantCyc: CPD-9620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.9,
        "deltagerr": 4.65,
        "formula": "C15H10O7",
        "id": "cpd25758",
        "inchikey": "ZAFTVWGDFRXJAF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "1,3,5,8-tetrahydroxy-2-methoxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.35;1:17:9.47;1:18:8.52;1:21:7.78",
        "pkb": "1:16:-5.57;1:17:-5.57;1:18:-5.81;1:19:-7.59;1:20:-8.43;1:21:-4.50;1:22:-4.98",
        "smiles": "COc1c(O)cc2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-dihydroxy-7,8-dimethoxy-2-methyl-5,6-methylenedioxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-dihydroxy-7,8-dimethoxy-2-methyl-5,6-methylenedioxyanthraquinone; robustaquinone G",
            "MetaCyc: CPD-9621",
            "PlantCyc: CPD-9621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -157.83,
        "deltagerr": 4.99,
        "formula": "C18H14O8",
        "id": "cpd25759",
        "inchikey": "JKXHMVHBYLVNJU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "1,4-dihydroxy-7,8-dimethoxy-2-methyl-5,6-methylenedioxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.32;1:19:8.65;1:20:10.48",
        "pkb": "1:19:-5.57;1:20:-5.56;1:21:-8.07;1:23:-4.44;1:24:-4.95;1:25:-5.98;1:26:-5.42",
        "smiles": "COc1c2c(c3c(c1OC)C(=O)c1c(O)c(C)cc(O)c1C3=O)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-1,2,3,4-tetramethoxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-1,2,3,4-tetramethoxyanthraquinone; robustaquinone H",
            "MetaCyc: CPD-9622",
            "PlantCyc: CPD-9622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.84,
        "deltagerr": 4.68,
        "formula": "C18H16O7",
        "id": "cpd25760",
        "inchikey": "SRUJKEFCIXYWDT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "5-hydroxy-1,2,3,4-tetramethoxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.18",
        "pkb": "1:19:-5.65;1:20:-7.68;1:21:-8.53;1:22:-4.37;1:23:-4.86;1:24:-5.29;1:25:-5.79",
        "smiles": "COc1c(OC)c(OC)c2c(c1OC)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5,7-trihydroxy-6-methoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5,7-trihydroxy-6-methoxy-2-methylanthraquinone; copareolatin 6-methylether",
            "MetaCyc: CPD-9623",
            "PlantCyc: CPD-9623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.97,
        "deltagerr": 4.36,
        "formula": "C16H12O6",
        "id": "cpd25761",
        "inchikey": "IUQAZAAMCAPINP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "1,5,7-trihydroxy-6-methoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.85;1:18:8.65;1:21:9.58",
        "pkb": "1:17:-5.81;1:18:-5.63;1:19:-7.50;1:20:-8.33;1:21:-4.50;1:22:-4.98",
        "smiles": "COc1c(O)cc2c(c1O)C(=O)c1ccc(C)c(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,8-trihydroxy-2-methoxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,8-trihydroxy-2-methoxyanthraquinone",
            "MetaCyc: CPD-9624",
            "PlantCyc: CPD-9624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.68,
        "deltagerr": 4.26,
        "formula": "C15H10O6",
        "id": "cpd25762",
        "inchikey": "ITLMMMUIWDPRJK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "1,3,8-trihydroxy-2-methoxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:8.36;1:17:7.72;1:20:9.55",
        "pkb": "1:16:-5.65;1:17:-5.81;1:18:-7.49;1:19:-8.36;1:20:-4.50;1:21:-4.98",
        "smiles": "COc1c(O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6,7-trihydroxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6,7-trihydroxy-2-methylanthraquinone",
            "MetaCyc: CPD-9625",
            "PlantCyc: CPD-9625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.45,
        "deltagerr": 4.3,
        "formula": "C15H10O5",
        "id": "cpd25763",
        "inchikey": "ZRTICYFZXFUPAO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.0,
        "name": "1,6,7-trihydroxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:7.12;1:17:10.48;1:18:8.64",
        "pkb": "1:16:-7.30;1:17:-7.30;1:18:-5.63;1:19:-7.40;1:20:-8.24",
        "smiles": "Cc1ccc2c(c1O)C(=O)c1cc(O)c(O)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6,7,8-tetrahydroxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6,7,8-tetrahydroxy-2-methylanthraquinone",
            "MetaCyc: CPD-9626",
            "PlantCyc: CPD-9626"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.33,
        "deltagerr": 5.56,
        "formula": "C15H9O6",
        "id": "cpd25764",
        "inchikey": "AQEJBANJFDNKHW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.0,
        "name": "1,6,7,8-tetrahydroxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.74;1:17:12.43;1:19:6.92;1:21:8.57",
        "pkb": "1:16:-7.00;1:17:-5.63;1:18:-7.46;1:19:-7.61;1:20:-8.34;1:21:-5.69",
        "smiles": "Cc1ccc2c(c1O)C(=O)c1c(cc(O)c([O-])c1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6,8-trihydroxy-7-methoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6,8-trihydroxy-7-methoxy-2-methylanthraquinone",
            "MetaCyc: CPD-9627",
            "PlantCyc: CPD-9627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.98,
        "deltagerr": 4.36,
        "formula": "C16H12O6",
        "id": "cpd25765",
        "inchikey": "HCRUWIGJIZVCAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "1,6,8-trihydroxy-7-methoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.82;1:18:8.63;1:21:9.58",
        "pkb": "1:17:-5.81;1:18:-5.63;1:19:-7.48;1:20:-8.35;1:21:-4.50;1:22:-4.98",
        "smiles": "COc1c(O)cc2c(c1O)C(=O)c1c(ccc(C)c1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,7,8-trihydroxy-6-methoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7,8-trihydroxy-6-methoxy-2-methylanthraquinone",
            "MetaCyc: CPD-9628",
            "PlantCyc: CPD-9628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.96,
        "deltagerr": 4.36,
        "formula": "C16H12O6",
        "id": "cpd25766",
        "inchikey": "ZSUQPNCHNPWHAQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "1,7,8-trihydroxy-6-methoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:11.24;1:19:8.70;1:21:7.88",
        "pkb": "1:17:-5.63;1:18:-7.48;1:19:-6.42;1:20:-8.36;1:21:-5.74;1:22:-4.92",
        "smiles": "COc1cc2c(c(O)c1O)C(=O)c1c(ccc(C)c1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,7-dihydroxy-6,8-dimethoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-dihydroxy-6,8-dimethoxy-2-methylanthraquinone",
            "MetaCyc: CPD-9629",
            "PlantCyc: CPD-9629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.93,
        "deltagerr": 4.23,
        "formula": "C17H14O6",
        "id": "cpd25767",
        "inchikey": "UKUQUIGVHDWZRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "1,7-dihydroxy-6,8-dimethoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.61;1:20:7.30",
        "pkb": "1:18:-5.63;1:19:-7.51;1:20:-6.43;1:21:-8.41;1:22:-4.64;1:23:-5.26",
        "smiles": "COc1cc2c(c(OC)c1O)C(=O)c1c(ccc(C)c1O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5,7-trihydroxy-6,8-dimethoxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5,7-trihydroxy-6,8-dimethoxyanthraquinone",
            "MetaCyc: CPD-9630",
            "PlantCyc: CPD-9630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.79,
        "deltagerr": 4.46,
        "formula": "C16H12O7",
        "id": "cpd25768",
        "inchikey": "XXQBOYIMJVUYPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "1,5,7-trihydroxy-6,8-dimethoxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.26;1:20:10.05;1:21:7.40",
        "pkb": "1:17:-5.65;1:18:-7.62;1:19:-8.48;1:20:-4.42;1:21:-6.14;1:22:-4.67;1:23:-5.29",
        "smiles": "COc1c(O)c(OC)c2c(c1O)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,7-dihydroxy-5,6,8-trimethoxyanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-dihydroxy-5,6,8-trimethoxyanthraquinone",
            "MetaCyc: CPD-9631",
            "PlantCyc: CPD-9631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.51,
        "deltagerr": 4.48,
        "formula": "C17H14O7",
        "id": "cpd25769",
        "inchikey": "MGRHBGCZDYUXJH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "1,7-dihydroxy-5,6,8-trimethoxyanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.25;1:21:7.35",
        "pkb": "1:18:-5.65;1:19:-7.66;1:20:-8.51;1:21:-6.19;1:22:-4.48;1:23:-5.01;1:24:-5.55",
        "smiles": "COc1c(O)c(OC)c2c(c1OC)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone",
            "MetaCyc: CPD-9632",
            "PlantCyc: CPD-9632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.46,
        "deltagerr": 4.59,
        "formula": "C18H16O7",
        "id": "cpd25770",
        "inchikey": "SLVDBDKSOJEDSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.68;1:20:10.50",
        "pkb": "1:19:-5.57;1:20:-5.56;1:21:-7.64;1:22:-8.49;1:23:-4.48;1:24:-5.62;1:25:-5.04",
        "smiles": "COc1cc2c(c(OC)c1OC)C(=O)c1c(O)c(C)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4,5-trihydroxy-6,7,8-trimethoxy-2-methylanthraquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5-trihydroxy-6,7,8-trimethoxy-2-methylanthraquinone",
            "MetaCyc: CPD-9633",
            "PlantCyc: CPD-9633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.71,
        "deltagerr": 4.92,
        "formula": "C18H16O8",
        "id": "cpd25771",
        "inchikey": "MEHFFTKCQDPUMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0,
        "name": "1,4,5-trihydroxy-6,7,8-trimethoxy-2-methylanthraquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:8.56;1:20:10.53;1:23:9.38",
        "pkb": "1:19:-5.57;1:20:-5.56;1:21:-7.73;1:22:-8.57;1:23:-4.47;1:24:-4.50;1:25:-5.06;1:26:-5.64",
        "smiles": "COc1c(O)c2c(c(OC)c1OC)C(=O)c1c(O)c(C)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylphoracetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: methylphoracetophenone",
            "MetaCyc: CPD-9638",
            "PlantCyc: CPD-9638"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -105.05,
        "deltagerr": 1.43,
        "formula": "C9H9O4",
        "id": "cpd25772",
        "inchikey": "MLLVECIVICCXSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "methylphoracetophenone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.23;1:11:9.17;1:13:1.18",
        "pkb": "1:10:-8.27;1:11:-7.27;1:13:-7.52",
        "smiles": "CC(=O)c1c(O)[c-](C)c(O)cc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one; hydratedusnate",
            "MetaCyc: CPD-9639",
            "PlantCyc: CPD-9639"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -205.37,
        "deltagerr": 3.15,
        "formula": "C18H16O8",
        "id": "cpd25773",
        "inchikey": "LJGUUAGEPSXHMI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.39;1:22:4.97;1:23:11.16;1:24:8.13;1:25:9.91;1:26:2.88",
        "pkb": "1:20:-7.71;1:22:-7.81;1:23:-4.59;1:24:-6.39;1:25:-4.63;1:26:-8.05",
        "smiles": "CC(=O)C1=C([O-])C(C)(c2c(O)c(C)c(O)c(C(C)=O)c2O)C([O-])=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(-O-beta-glucosyl)-dioxindole-3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(-O-beta-glucosyl)-dioxindole-3-acetate; 3-(-O-beta-glucosyl)-dioxindole-3-acetic acid; Oxindole-3-acetyl-3-O-beta-glucose; dioxindole-3-acetyl-3-O-beta-glucose",
            "MetaCyc: CPD-9642",
            "PlantCyc: CPD-9642"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -279.25,
        "deltagerr": 2.21,
        "formula": "C16H18NO9",
        "id": "cpd25774",
        "inchikey": "DNQQEEOKVVSMQI-WWSROUDQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "3-(-O-beta-glucosyl)-dioxindole-3-acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:11.82;1:18:15.03;1:20:3.78;1:21:13.23;1:22:14.42;1:23:12.41",
        "pkb": "1:18:-2.98;1:21:-3.65;1:22:-3.68;1:23:-3.95;1:25:-4.39",
        "smiles": "O=C([O-])CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-undecaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-undecaprenyl diphosphate",
            "DF_Athaliana: T-POLY-C-UNDECAPRENYL-DIPHOSPHATE",
            "MetaCyc: CPD-9649"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 700.9,
        "deltagerr": 6.38,
        "formula": "C55H90O7P2",
        "id": "cpd25775",
        "inchikey": "NTXGVHCCXVHYCL-RDQGWRCRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 926.0,
        "name": "all-trans-undecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:1.77;1:57:7.42;1:60:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-dodecaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-dodecaprenyl diphosphate; dodecaprenyl diphosphate",
            "MetaCyc: CPD-9650"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 805.23,
        "deltagerr": 6.97,
        "formula": "C60H98O7P2",
        "id": "cpd25776",
        "inchikey": "WURMRKUXTPWSRM-GNZYJLLNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 994.0,
        "name": "all-trans-dodecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:1.77;1:62:7.42;1:65:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-epi-5-epi-valiolone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one; 2-epi-5-epi-valiolone",
            "MetaCyc: CPD-9663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.93,
        "deltagerr": 1.73,
        "formula": "C7H12O6",
        "id": "cpd25777",
        "inchikey": "JCZFNXYQGNLHDQ-MVIOUDGNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "2-epi-5-epi-valiolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.32;1:8:15.48;1:10:12.07;1:11:14.78;1:12:13.76;1:13:12.77",
        "pkb": "1:8:-3.12;1:9:-8.05;1:10:-3.96;1:11:-3.69;1:12:-3.72;1:13:-3.76",
        "smiles": "O=C1C[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-epi-valiolone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-epi-valiolone",
            "MetaCyc: CPD-9664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.93,
        "deltagerr": 1.73,
        "formula": "C7H12O6",
        "id": "cpd25778",
        "inchikey": "JCZFNXYQGNLHDQ-BNHYGAARSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "5-epi-valiolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.32;1:8:15.48;1:10:12.07;1:11:14.78;1:12:13.76;1:13:12.77",
        "pkb": "1:8:-3.12;1:9:-8.05;1:10:-3.96;1:11:-3.69;1:12:-3.72;1:13:-3.76",
        "smiles": "O=C1C[C@@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "valienone",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one; valienone",
            "MetaCyc: CPD-9665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.13,
        "deltagerr": 1.68,
        "formula": "C7H10O5",
        "id": "cpd25779",
        "inchikey": "WQMTVIWUDHFWNR-VQVTYTSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "valienone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.31;1:10:13.43;1:11:12.22;1:12:14.64",
        "pkb": "1:8:-2.78;1:9:-7.56;1:10:-3.49;1:11:-3.96;1:12:-3.69",
        "smiles": "O=C1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "validone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one; validone",
            "MetaCyc: CPD-9666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.59,
        "deltagerr": 1.62,
        "formula": "C7H12O5",
        "id": "cpd25780",
        "inchikey": "ACVTTWBZLGNMCH-UMWONPOSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "validone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.81;1:8:15.61;1:10:14.87;1:11:12.26;1:12:13.65",
        "pkb": "1:8:-2.64;1:9:-8.00;1:10:-3.33;1:11:-3.95;1:12:-3.65",
        "smiles": "O=C1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "valienone-7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: valienone 7-phosphate; valienone-7-phosphate",
            "MetaCyc: CPD-9667"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -298.81,
        "deltagerr": 1.7,
        "formula": "C7H9O8P",
        "id": "cpd25781",
        "inchikey": "OIBXQBFLSXHTEZ-VQVTYTSYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "valienone-7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.44;1:10:12.22;1:11:14.81;1:12:1.75;1:14:6.77",
        "pkb": "1:8:-7.71;1:9:-3.49;1:10:-3.96;1:11:-3.69",
        "smiles": "O=C1C=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "validone-7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: validone 7-phosphate; validone-7-phosphate",
            "MetaCyc: CPD-9668"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -283.27,
        "deltagerr": 1.65,
        "formula": "C7H11O8P",
        "id": "cpd25782",
        "inchikey": "TWEGOAYSXFKLRS-UMWONPOSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "validone-7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.43;1:9:15.01;1:10:12.26;1:11:13.66;1:12:1.73;1:14:6.75",
        "pkb": "1:8:-8.00;1:9:-3.33;1:10:-3.95;1:11:-3.65",
        "smiles": "O=C1C[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "validoxylamine A",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S,3R,6S)-4-(hydroxymethyl)-6-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol; validoxylamine A",
            "MetaCyc: CPD-9669"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -38.63,
        "deltagerr": 3.19,
        "formula": "C14H26NO8",
        "id": "cpd25783",
        "inchikey": "YCJYNBLLJHFIIW-MBABXGOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.0,
        "name": "validoxylamine A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.61;1:18:13.13;1:19:14.24;1:20:13.76;1:21:12.59;1:22:14.74;1:23:15.15",
        "pkb": "1:15:7.11;1:16:-2.77;1:18:-3.47;1:19:-3.32;1:20:-3.47;1:21:-3.44;1:22:-3.63;1:23:-3.60",
        "smiles": "OCC1=C[C@H]([NH2+][C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trichloroethanol glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: trichloroethanol glucoside",
            "MetaCyc: CPD-9676",
            "PlantCyc: CPD-9676",
            "PoplarCyc: CPD-9676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.93,
        "deltagerr": 0.74,
        "formula": "C8H13Cl3O6",
        "id": "cpd25784",
        "inchikey": "JMIZQJXRDKPSKP-XUUWZHRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.0,
        "name": "trichloroethanol glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.03;1:13:13.20;1:14:14.42;1:15:12.21",
        "pkb": "1:12:-2.98;1:13:-3.65;1:14:-3.68;1:15:-3.95;1:16:-4.08;1:17:-4.94",
        "smiles": "OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dalcochinin glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: dalcochinin glucoside; dalcochinin-8'-O-beta-glucoside",
            "MetaCyc: CPD-9677",
            "PlantCyc: CPD-9677"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -285.31,
        "deltagerr": 5.85,
        "formula": "C29H34O12",
        "id": "cpd25785",
        "inchikey": "YRUIPRJNLCHFCW-JPRGKZKNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.0,
        "name": "dalcochinin glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.05;1:31:13.79;1:32:13.11;1:33:14.48;1:34:12.20",
        "pkb": "1:30:-2.98;1:31:-3.33;1:32:-3.65;1:33:-3.68;1:34:-3.95;1:37:-5.21;1:38:-4.01;1:41:-4.67",
        "smiles": "C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2[C@H]3O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dalpatein 7-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: dalpatein 7-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside; dalpatein glycoside",
            "MetaCyc: CPD-9693",
            "PlantCyc: CPD-9693"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -424.71,
        "deltagerr": 5.9,
        "formula": "C29H32O16",
        "id": "cpd25786",
        "inchikey": "KAZTVTFKDLJVBH-RXHUWYBMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.0,
        "name": "dalpatein 7-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.31;1:32:13.51;1:33:14.62;1:34:12.31;1:35:11.70;1:36:12.98",
        "pkb": "1:30:-3.14;1:32:-3.65;1:33:-3.68;1:34:-3.95;1:35:-4.04;1:36:-4.03;1:40:-4.05;1:41:-4.92",
        "smiles": "COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy) isoflavonoid",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy) isoflavonoid; 7-hydroxy-2',4',5',6-tetramethoxy-7-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside; dalnigrein 7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside; dalnigrein glycoside",
            "MetaCyc: CPD-9695",
            "PlantCyc: CPD-9695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -408.03,
        "deltagerr": 4.76,
        "formula": "C30H36O16",
        "id": "cpd25787",
        "inchikey": "OBZQFWQGMXWKEI-FNVGUSKRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.0,
        "name": "7-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy) isoflavonoid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:15.31;1:33:13.51;1:34:14.62;1:35:12.31;1:36:11.70;1:37:12.98",
        "pkb": "1:31:-3.14;1:33:-3.65;1:34:-3.68;1:35:-3.95;1:36:-4.04;1:37:-4.03;1:43:-4.05;1:44:-4.92",
        "smiles": "COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,2'-dimethoxy-4',5'-methylenedioxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,2'-dimethoxy-4',5'-methylenedioxyisoflavone; dalpatein",
            "MetaCyc: CPD-9710",
            "PlantCyc: CPD-9710"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -136.38,
        "deltagerr": 4.18,
        "formula": "C18H13O7",
        "id": "cpd25788",
        "inchikey": "GYUPEJCNVAKZSU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "6,2'-dimethoxy-4',5'-methylenedioxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:6.92",
        "pkb": "1:19:-7.13;1:20:-8.29;1:21:-4.30;1:22:-4.74;1:23:-5.95;1:24:-5.10;1:25:-5.48",
        "smiles": "COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-dihydroamorphigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-dihydroamorphigenin; dalcochinin",
            "MetaCyc: CPD-9711",
            "PlantCyc: CPD-9711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.83,
        "deltagerr": 5.02,
        "formula": "C23H24O7",
        "id": "cpd25789",
        "inchikey": "MMPZIMLLXOEISC-XXMUNEJQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "12-dihydroamorphigenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:15.12;1:25:13.76",
        "pkb": "1:24:-2.75;1:25:-3.33;1:26:-5.68;1:27:-5.26;1:28:-4.19;1:29:-4.61;1:30:-4.93",
        "smiles": "C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@H]3O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "unknown isoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: unknown isoflavone",
            "MetaCyc: CPD-9715",
            "PlantCyc: CPD-9715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25790",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "unknown isoflavone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dalnigrein",
        "abstract_compound": null,
        "aliases": [
            "Name: dalnigrein",
            "MetaCyc: CPD-9716",
            "PlantCyc: CPD-9716"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.7,
        "deltagerr": 3.25,
        "formula": "C19H17O7",
        "id": "cpd25791",
        "inchikey": "HCBHUSZRPOFQMN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "dalnigrein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:6.92",
        "pkb": "1:20:-7.13;1:21:-8.29;1:22:-4.24;1:23:-4.67;1:24:-5.81;1:25:-5.01;1:26:-5.36",
        "smiles": "COc1cc2c(=O)c(-c3cc(OC)c(OC)cc3OC)coc2cc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coenzyme-Q7",
        "abstract_compound": null,
        "aliases": [
            "Name: coenzyme-Q7; ubiquinone(7); ubiquinone-7",
            "ChlamyCyc: CPD-9717",
            "MetaCyc: CPD-9717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 702.19,
        "deltagerr": 4.88,
        "formula": "C44H66O4",
        "id": "cpd25792",
        "inchikey": "DBESHHFMIFSNRV-RJYQSXAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 658.0,
        "name": "coenzyme-Q7",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-4.72;1:48:-6.07",
        "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-10",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-10; MK10; menaquinone-10",
            "MetaCyc: CPD-9719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1080.84,
        "deltagerr": 6.36,
        "formula": "C61H88O2",
        "id": "cpd25793",
        "inchikey": "OCQQATZYCNAKQB-UQUNHUMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.0,
        "name": "MK-10",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:62:-7.22;1:63:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-9",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-9; MK9; menaquinone-9",
            "MetaCyc: CPD-9720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 976.51,
        "deltagerr": 5.81,
        "formula": "C56H80O2",
        "id": "cpd25794",
        "inchikey": "WCRXHNIUHQUASO-UVZVDVBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.0,
        "name": "MK-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:57:-7.22;1:58:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-13",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-13; MK13; menaquinone-13",
            "MetaCyc: CPD-9721"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1393.84,
        "deltagerr": 8.03,
        "formula": "C76H112O2",
        "id": "cpd25795",
        "inchikey": "PZCKKEDSUIYKTM-HWRCDASFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1056.0,
        "name": "MK-13",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:77:-7.22;1:78:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-12",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-12; MK12; menaquinone-12",
            "MetaCyc: CPD-9722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1289.51,
        "deltagerr": 7.47,
        "formula": "C71H104O2",
        "id": "cpd25796",
        "inchikey": "JRQRCGAQNZQEJS-WPPIEQSHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.0,
        "name": "MK-12",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:72:-7.22;1:73:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-11",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-11; MK11; menaquinone-11",
            "MetaCyc: CPD-9723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1185.18,
        "deltagerr": 6.91,
        "formula": "C66H96O2",
        "id": "cpd25797",
        "inchikey": "YYDMANIEKFAEJC-RYZSZPJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 920.0,
        "name": "MK-11",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:67:-7.22;1:68:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-5",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-5; MK5; menaquinone(5); menaquinone-5",
            "MetaCyc: CPD-9725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 559.17,
        "deltagerr": 3.74,
        "formula": "C36H48O2",
        "id": "cpd25798",
        "inchikey": "HYPYXGZDOYTYDR-HAJWAVTHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.0,
        "name": "MK-5",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:37:-7.22;1:38:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-4",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-4; MK4; menaquinone(4); menaquinone-4",
            "MetaCyc: CPD-9726"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 454.84,
        "deltagerr": 3.27,
        "formula": "C31H40O2",
        "id": "cpd25799",
        "inchikey": "DKHGMERMDICWDU-GHDNBGIDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "MK-4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:32:-7.22;1:33:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-2-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-2-oxopentanoate",
            "BrachyCyc: CPD-9727",
            "MaizeCyc: CPD-9727",
            "MetaCyc: CPD-9727",
            "PlantCyc: CPD-9727"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.17,
        "deltagerr": 0.24,
        "formula": "C5H7O4",
        "id": "cpd25800",
        "inchikey": "MMTYWJNSFWVPPS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "5-hydroxy-2-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.96;1:9:3.11",
        "pkb": "1:6:-2.38;1:7:-9.66",
        "smiles": "O=C([O-])C(=O)CCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-3",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-3; menaquinone(3); menaquinone-3",
            "MetaCyc: CPD-9729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 350.5,
        "deltagerr": 2.85,
        "formula": "C26H32O2",
        "id": "cpd25801",
        "inchikey": "RCQDLJXVQRWEON-YEFHWUCQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.0,
        "name": "MK-3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:27:-7.22;1:28:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-2",
        "abstract_compound": null,
        "aliases": [
            "Name: MK-2; MK2; menaquinone(2); menaquinone-2",
            "MetaCyc: CPD-9730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.17,
        "deltagerr": 2.5,
        "formula": "C21H24O2",
        "id": "cpd25802",
        "inchikey": "PTWSIIUEOFZCHW-NTCAYCPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "MK-2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:22:-7.22;1:23:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMK-7",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethylmenaquinone-7; DMK-7; demethylmenaquinone-7",
            "CornCyc: CPD-9731",
            "MetaCyc: CPD-9731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 753.76,
        "deltagerr": 4.75,
        "formula": "C45H62O2",
        "id": "cpd25803",
        "inchikey": "GJIGVPBRJFOUGD-SSQLMYNASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.0,
        "name": "DMK-7",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:46:-7.17;1:47:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMK-6",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethylmenaquinone-6; DMK-6; demethylmenaquinone-6",
            "MetaCyc: CPD-9732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 649.42,
        "deltagerr": 4.23,
        "formula": "C40H54O2",
        "id": "cpd25804",
        "inchikey": "PZQIKROWSQGHQV-ROTSUDQPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.0,
        "name": "DMK-6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:41:-7.17;1:42:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMK-9",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethylmenaquinone-9; DMK-9; demethylmenaquinone-9",
            "MetaCyc: CPD-9733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 962.43,
        "deltagerr": 5.82,
        "formula": "C55H78O2",
        "id": "cpd25805",
        "inchikey": "MZHQKWYODJVUBB-RNFPTGGASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.0,
        "name": "DMK-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:56:-7.17;1:57:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxopenta-3,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxopenta-3,4-dienoate",
            "BrachyCyc: CPD-9734",
            "MaizeCyc: CPD-9734",
            "MetaCyc: CPD-9734",
            "PlantCyc: CPD-9734"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H3O3",
        "id": "cpd25806",
        "inchikey": "BHAKTUBFIPSXEW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.0,
        "name": "2-oxopenta-3,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.60",
        "pkb": "1:6:-9.99",
        "smiles": "C=C=CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-methylidenecyclopropyl)-2-oxoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-methylidenecyclopropyl)-2-oxoacetate; 2-keto-4,5-cyclopropylhex-5-enoate; 2-oxohexa-4,5-cyclopropyl-5-enoate",
            "BrachyCyc: CPD-9735",
            "MaizeCyc: CPD-9735",
            "MetaCyc: CPD-9735",
            "PlantCyc: CPD-9735"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.13,
        "deltagerr": 1.34,
        "formula": "C6H5O3",
        "id": "cpd25807",
        "inchikey": "IZYQYTLECIJWMX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "2-(2-methylidenecyclopropyl)-2-oxoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.73;1:9:3.10",
        "pkb": "1:7:-9.83",
        "smiles": "C=C1CC1C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-(2-methylidenecyclopropyl)butanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-(2-methylidenecyclopropyl)butanedioic acid; 3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate",
            "BrachyCyc: CPD-9736",
            "MaizeCyc: CPD-9736",
            "MetaCyc: CPD-9736",
            "PlantCyc: CPD-9736"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -109.87,
        "deltagerr": 1.37,
        "formula": "C8H8O5",
        "id": "cpd25808",
        "inchikey": "HVURSLAWIDCRKB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2-hydroxy-2-(2-methylidenecyclopropyl)butanedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.42;1:12:3.49;1:13:13.63",
        "pkb": "1:13:-4.19",
        "smiles": "C=C1CC1C(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid; 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate",
            "BrachyCyc: CPD-9737",
            "MaizeCyc: CPD-9737",
            "MetaCyc: CPD-9737",
            "PlantCyc: CPD-9737"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -108.31,
        "deltagerr": 1.38,
        "formula": "C8H8O5",
        "id": "cpd25809",
        "inchikey": "HEWAJTLQEJUAGF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.03;1:11:5.37;1:12:3.54",
        "pkb": "1:9:-4.02",
        "smiles": "C=C1CC1C(C(=O)[O-])C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-methylidenecyclopropyl)-3-oxobutanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-methylidenecyclopropyl)-3-oxobutanedioic acid; 2-keto-3-carboxy-4,5-cyclopropylhex-5-enoate; 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate",
            "BrachyCyc: CPD-9738",
            "MaizeCyc: CPD-9738",
            "MetaCyc: CPD-9738",
            "PlantCyc: CPD-9738"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -119.12,
        "deltagerr": 1.41,
        "formula": "C8H6O5",
        "id": "cpd25810",
        "inchikey": "CZHVVOQJNLDEEU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "2-(2-methylidenecyclopropyl)-3-oxobutanedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.09;1:11:3.89;1:12:2.80",
        "pkb": "1:9:-9.96",
        "smiles": "C=C1CC1C(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HH1",
        "abstract_compound": null,
        "aliases": [
            "Name: HH1; heliocide H1",
            "MetaCyc: CPD-9741",
            "PlantCyc: CPD-9741"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.02,
        "deltagerr": 3.95,
        "formula": "C25H29O5",
        "id": "cpd25811",
        "inchikey": "FMJIKKXSIVRJGO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "HH1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:16.16;1:27:6.60;1:29:10.37",
        "pkb": "1:26:-7.09;1:27:-7.32;1:28:-8.32;1:29:-7.07;1:30:-7.68",
        "smiles": "CC(C)=CCC1C(C)=CCC2(C)C(=O)c3c(c(C=O)c([O-])c(O)c3C(C)C)C(=O)C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HH2",
        "abstract_compound": null,
        "aliases": [
            "Name: HH2; heliocide H2",
            "MetaCyc: CPD-9742",
            "PlantCyc: CPD-9742"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.41,
        "deltagerr": 3.95,
        "formula": "C25H29O5",
        "id": "cpd25812",
        "inchikey": "BSQZWSGAKJSBOZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "HH2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:16.15;1:27:6.60;1:29:10.37",
        "pkb": "1:26:-7.09;1:27:-7.32;1:28:-8.31;1:29:-7.07;1:30:-7.68",
        "smiles": "CC(C)=CCCC1=CCC2(C)C(=O)c3c(c(C=O)c([O-])c(O)c3C(C)C)C(=O)C2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HH3",
        "abstract_compound": null,
        "aliases": [
            "Name: HH3; heliocide H3",
            "MetaCyc: CPD-9743",
            "PlantCyc: CPD-9743"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.41,
        "deltagerr": 3.95,
        "formula": "C25H29O5",
        "id": "cpd25813",
        "inchikey": "YCZAHJSVHOSXPX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "HH3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:16.17;1:27:6.60;1:29:10.37",
        "pkb": "1:26:-7.09;1:27:-7.32;1:28:-8.31;1:29:-7.07;1:30:-7.68",
        "smiles": "CC(C)=CCCC1=CCC2C(=O)c3c(C=O)c([O-])c(O)c(C(C)C)c3C(=O)C2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HH4",
        "abstract_compound": null,
        "aliases": [
            "Name: HH4; heliocide H4",
            "MetaCyc: CPD-9744",
            "PlantCyc: CPD-9744"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.02,
        "deltagerr": 3.95,
        "formula": "C25H29O5",
        "id": "cpd25814",
        "inchikey": "PHFQEHPMSYAMIH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.0,
        "name": "HH4",
        "notes": [
            "GC",
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        ],
        "pka": "1:17:16.09;1:27:6.60;1:29:10.37",
        "pkb": "1:26:-7.09;1:27:-7.32;1:28:-8.32;1:29:-7.07;1:30:-7.68",
        "smiles": "CC(C)=CCC1C(C)=CCC2C(=O)c3c(C=O)c([O-])c(O)c(C(C)C)c3C(=O)C21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HB1",
        "abstract_compound": null,
        "aliases": [
            "Name: HB1; heliocide B1",
            "MetaCyc: CPD-9745",
            "PlantCyc: CPD-9745"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.37,
        "deltagerr": 3.99,
        "formula": "C26H31O5",
        "id": "cpd25815",
        "inchikey": "JIBJRIUIIPXXGN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "HB1",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:21:16.02;1:28:6.98",
        "pkb": "1:27:-7.10;1:28:-6.13;1:29:-8.34;1:30:-7.70;1:31:-4.91",
        "smiles": "COc1c([O-])c(C=O)c2c(c1C(C)C)C(=O)C1(C)CC=C(C)C(CC=C(C)C)C1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HB2",
        "abstract_compound": null,
        "aliases": [
            "Name: HB2; heliocide B2",
            "MetaCyc: CPD-9746",
            "PlantCyc: CPD-9746"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.76,
        "deltagerr": 3.99,
        "formula": "C26H31O5",
        "id": "cpd25816",
        "inchikey": "FGQZFAWOAMMXKN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "HB2",
        "notes": [
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            "EQ"
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        "pka": "1:18:16.01;1:28:6.98",
        "pkb": "1:27:-7.10;1:28:-6.13;1:29:-8.33;1:30:-7.69;1:31:-4.91",
        "smiles": "COc1c([O-])c(C=O)c2c(c1C(C)C)C(=O)C1(C)CC=C(CCC=C(C)C)CC1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HB3",
        "abstract_compound": null,
        "aliases": [
            "Name: HB3; heliocide B3",
            "MetaCyc: CPD-9747",
            "PlantCyc: CPD-9747"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.76,
        "deltagerr": 3.99,
        "formula": "C26H31O5",
        "id": "cpd25817",
        "inchikey": "YAHBSDIPFPMSAO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "HB3",
        "notes": [
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        "pka": "1:18:16.03;1:28:6.98",
        "pkb": "1:27:-7.10;1:28:-6.13;1:29:-8.33;1:30:-7.69;1:31:-4.91",
        "smiles": "COc1c([O-])c(C=O)c2c(c1C(C)C)C(=O)C1(C)CC(CCC=C(C)C)=CCC1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HB4",
        "abstract_compound": null,
        "aliases": [
            "Name: HB4; heliocide B4",
            "MetaCyc: CPD-9748",
            "PlantCyc: CPD-9748"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.37,
        "deltagerr": 3.99,
        "formula": "C26H31O5",
        "id": "cpd25818",
        "inchikey": "LTDXHSVIDXPYBK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.0,
        "name": "HB4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.95;1:28:6.98",
        "pkb": "1:27:-7.10;1:28:-6.13;1:29:-8.34;1:30:-7.70;1:31:-4.91",
        "smiles": "COc1c([O-])c(C=O)c2c(c1C(C)C)C(=O)C1(C)C(CC=C(C)C1CC=C(C)C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hemigossypolone",
        "abstract_compound": null,
        "aliases": [
            "Name: hemigossypolone",
            "MetaCyc: CPD-9749",
            "PlantCyc: CPD-9749"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.34,
        "deltagerr": 4.04,
        "formula": "C15H15O5",
        "id": "cpd25819",
        "inchikey": "FPEUYSMTHKWFTD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "hemigossypolone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.49;1:7:18.12;1:19:6.62;1:20:10.38",
        "pkb": "1:16:-7.05;1:17:-8.26;1:18:-7.63;1:19:-7.32;1:20:-7.07",
        "smiles": "CC1CC(=O)c2c(C=O)c([O-])c(O)c(C(C)C)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hemigossypolone-6-methyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: hemigossypolone-6-methyl ether",
            "MetaCyc: CPD-9750",
            "PlantCyc: CPD-9750"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.85,
        "deltagerr": 3.77,
        "formula": "C16H17O5",
        "id": "cpd25820",
        "inchikey": "NHXUWASKMTXOKF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "hemigossypolone-6-methyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.31;1:8:18.00;1:20:6.99",
        "pkb": "1:17:-7.07;1:18:-8.28;1:19:-7.65;1:20:-6.13;1:21:-4.91",
        "smiles": "COc1c([O-])c(C=O)c2c(c1C(C)C)C(=O)C(C)CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7-dihydroxycadalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7-dihydroxycadalene",
            "MetaCyc: CPD-9752",
            "PlantCyc: CPD-9752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.44,
        "deltagerr": 2.21,
        "formula": "C15H18O2",
        "id": "cpd25821",
        "inchikey": "OKOXDXHTJZNGOM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "2,7-dihydroxycadalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.87;1:17:10.49",
        "pkb": "1:16:-5.48;1:17:-5.48",
        "smiles": "Cc1cc2c(C(C)C)cc(O)c(C)c2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lacinilene C",
        "abstract_compound": null,
        "aliases": [
            "Name: lacinilene C",
            "MetaCyc: CPD-9754",
            "PlantCyc: CPD-9754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.9,
        "deltagerr": 2.75,
        "formula": "C15H18O3",
        "id": "cpd25822",
        "inchikey": "JLCJSBOHWRDWQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "lacinilene C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.18;1:18:12.62",
        "pkb": "1:16:-6.36;1:17:-5.80;1:18:-3.90",
        "smiles": "Cc1cc2c(cc1O)C(C)(O)C(=O)C=C2C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "munjistin",
        "abstract_compound": null,
        "aliases": [
            "Name: munjistin",
            "MetaCyc: CPD-9759",
            "PlantCyc: CPD-9759"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.9,
        "deltagerr": 3.95,
        "formula": "C15H7O6",
        "id": "cpd25823",
        "inchikey": "PLDISGVCDWLKQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.0,
        "name": "munjistin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:11.24;1:19:10.21;1:20:1.17",
        "pkb": "1:16:-7.00;1:17:-7.42;1:18:-8.25;1:19:-5.69",
        "smiles": "O=C1c2ccccc2C(=O)c2c1cc(O)c(C(=O)[O-])c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexacosane",
        "abstract_compound": null,
        "aliases": [
            "Name: hexacosane",
            "MetaCyc: CPD-9763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 560.99,
        "deltagerr": 2.28,
        "formula": "C26H54",
        "id": "cpd25824",
        "inchikey": "HMSWAIKSFDFLKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.0,
        "name": "hexacosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracosane",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosane",
            "MetaCyc: CPD-9764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 518.67,
        "deltagerr": 2.09,
        "formula": "C24H50",
        "id": "cpd25825",
        "inchikey": "POOSGDOYLQNASK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "tetracosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "octacosane",
        "abstract_compound": null,
        "aliases": [
            "Name: octacosane",
            "MetaCyc: CPD-9765"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 603.31,
        "deltagerr": 2.46,
        "formula": "C28H58",
        "id": "cpd25826",
        "inchikey": "ZYURHZPYMFLWSH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.0,
        "name": "octacosane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-hexadec-2-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-hexadecenoate; (Z)-hexadec-2-enoic acid; cis-16:1delta2; cis-2-hexadecenoate; cis-hexadecenoic acid",
            "MetaCyc: CPD-9767"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.17,
        "deltagerr": 1.24,
        "formula": "C16H29O2",
        "id": "cpd25827",
        "inchikey": "ZVRMGCSSSYZGSM-PFONDFGASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "(Z)-hexadec-2-enoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.83",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCC/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-hexadec-2-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-hexadecenoate; (E)-hexadec-2-enoic acid; 2-palmitoleate; 2-palmitoleic acid; gaidic acid; trans-16:1delta2; trans-2-hexadecenoate; trans-2-hexadecenoic acid",
            "MetaCyc: CPD-9768"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.17,
        "deltagerr": 1.24,
        "formula": "C16H29O2",
        "id": "cpd25828",
        "inchikey": "ZVRMGCSSSYZGSM-CCEZHUSRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "(E)-hexadec-2-enoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.83",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCC/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anteiso-heptacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: anteiso-heptacosanol",
            "MetaCyc: CPD-9769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 545.27,
        "deltagerr": 2.27,
        "formula": "C27H56O",
        "id": "cpd25829",
        "inchikey": "ZBNVMPVEBXTLJF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "anteiso-heptacosanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:16.84",
        "pkb": "1:28:-1.99",
        "smiles": "CCC(C)CCCCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-methylpyrrolidine-2-acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methylpyrrolidine-2-acetyl-CoA",
            "MetaCyc: CPD-9771",
            "PlantCyc: CPD-9771"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -747.73,
        "deltagerr": 3.83,
        "formula": "C28H44N8O17P3S",
        "id": "cpd25830",
        "inchikey": "ISMXOVVYLAOVER-FPVIQYCMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.0,
        "name": "1-methylpyrrolidine-2-acetyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:32:4.89;1:33:-7.46;1:34:-1.06;1:35:8.91",
        "smiles": "C[NH+]1CCCC1CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoyl-CoA; N-methylpyrrolidineacetoacetyl-CoA",
            "MetaCyc: CPD-9772",
            "PlantCyc: CPD-9772"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -774.51,
        "deltagerr": 3.88,
        "formula": "C30H46N8O18P3S",
        "id": "cpd25831",
        "inchikey": "MHXHMDGJUQYJOC-YBHYYHSUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 934.0,
        "name": "4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:37:8.27",
        "smiles": "C[NH+]1CCCC1CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate methyl ester",
            "MetaCyc: CPD-9773",
            "PlantCyc: CPD-9773"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -71.28,
        "deltagerr": 1.12,
        "formula": "C10H18NO3",
        "id": "cpd25832",
        "inchikey": "XGYNOAIEFHWEHA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.52",
        "pkb": "1:11:8.51;1:12:-8.43;1:13:-7.06",
        "smiles": "COC(=O)CC(=O)CC1CCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester",
            "MetaCyc: CPD-9774",
            "PlantCyc: CPD-9774"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -111.12,
        "deltagerr": 1.06,
        "formula": "C10H18NO4",
        "id": "cpd25833",
        "inchikey": "MAAWASALXHTIIA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0,
        "name": "4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:6:10.44;1:13:13.59",
        "pkb": "1:11:7.24;1:12:-8.43;1:13:-3.41;1:14:-7.06",
        "smiles": "COC(=O)CC(=O)CC1CCC(O)[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carbomethoxy-3-tropinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carbomethoxy-3-tropinone; methyl (1R,2R,5S)-8-methyl-3-oxo- 8-azabicyclo[3.2.1]octane-2-carboxylate; methyl ecgonone",
            "MetaCyc: CPD-9775",
            "PlantCyc: CPD-9775"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16NO3",
        "id": "cpd25834",
        "inchikey": "WXEMSGQRTGSYOG-LKEWCRSYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "2-carbomethoxy-3-tropinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:11.13",
        "pkb": "1:11:8.00;1:12:-9.20;1:13:-7.58",
        "smiles": "COC(=O)[C@H]1C(=O)C[C@@H]2CC[C@H]1[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetonedicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: acetonedicarboxylate",
            "MetaCyc: CPD-9778",
            "PlantCyc: CPD-9778"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -151.39,
        "deltagerr": 0.38,
        "formula": "C5H4O5",
        "id": "cpd25835",
        "inchikey": "OXTNCQMOKLOUAM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "acetonedicarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.96;1:2:18.13;1:7:3.25;1:10:4.02",
        "pkb": "1:6:-7.73",
        "smiles": "O=C([O-])CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate",
            "MetaCyc: CPD-9779",
            "PlantCyc: CPD-9779"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.43,
        "deltagerr": 1.03,
        "formula": "C9H15NO3",
        "id": "cpd25836",
        "inchikey": "WDFDPXMELFXBFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.95;1:13:4.03",
        "pkb": "1:10:8.72;1:11:-8.17",
        "smiles": "C[NH+]1CCCC1CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy behenic",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy behenic; 2-hydroxy-22:0 fatty acid; 2-hydroxydocosanoate; 2-hydroxydocosanoic acid; DL-alpha-hydroxybehenic acid",
            "MetaCyc: CPD-9780"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 328.76,
        "deltagerr": 1.72,
        "formula": "C22H43O3",
        "id": "cpd25837",
        "inchikey": "RPGJJWLCCOPDAZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "2-hydroxy behenic",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:14.28;1:25:4.26",
        "pkb": "1:23:-3.80",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxypalmitic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypalmitic acid; 3-hydroxyhexadecanoate; 3-hydroxyhexadecanoic acid; 3-hydroxypalmitate; DL-beta-Hydroxypalmitic acid; beta-Hydroxypalmitic acid; beta-hydroxypalmitate",
            "MetaCyc: CPD-9781"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 201.8,
        "deltagerr": 1.18,
        "formula": "C16H31O3",
        "id": "cpd25838",
        "inchikey": "CBWALJHXHCJYTE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "3-Hydroxypalmitic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.29;1:18:4.67",
        "pkb": "1:17:-2.80",
        "smiles": "CCCCCCCCCCCCCC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-isoandrocymbine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-isoandrocymbine",
            "MetaCyc: CPD-9789",
            "PlantCyc: CPD-9789"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26NO5",
        "id": "cpd25839",
        "inchikey": "IJGDMFUAWANQSX-LHSJRXKWSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.0,
        "name": "(S)-isoandrocymbine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:18.65;1:24:10.04",
        "pkb": "1:22:7.81;1:23:-9.12;1:24:-4.86;1:25:-5.28;1:26:-4.76;1:27:-5.80",
        "smiles": "COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(O)c(OC)c(OC)c42)C3=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11Z, 13Z-eicosadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z, 13Z)-eicosa-11,13-dienoate; (11Z, 13Z)-eicosadienoate; (11Z, 13Z)-eicosadienoic acid; (11Z, 13Z)-icosa-11,13-dienoate; (11Z, 13Z)-icosadienoate; 11Z, 13Z-eicosadienoate; 11Z, 13Z-eicosadienoic acid; all-cis-11,13-eicosadienoate",
            "MetaCyc: CPD-9792"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.81,
        "deltagerr": 1.62,
        "formula": "C20H35O2",
        "id": "cpd25840",
        "inchikey": "UNFHLCKMPAPDAZ-QRLRYFCNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "11Z, 13Z-eicosadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.95",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\C=C/CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminoheptanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminoheptanedioic acid; 2-aminopimelate; DL- alpha -aminopimelate; DL- alpha-aminopimelic acid; alpha-aminiopimelic acid; alpha-aminopimelate; heptanedioic acid, 2-amino-",
            "CornCyc: CPD-9793",
            "EcoCyc: CPD-9793",
            "MetaCyc: CPD-9793",
            "SoyCyc: CPD-9793"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -43.69,
        "deltagerr": 0.43,
        "formula": "C7H12NO4",
        "id": "cpd25841",
        "inchikey": "JUQLUIFNNFIIKC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "2-aminoheptanedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.52;1:12:2.13",
        "pkb": "1:8:9.53",
        "smiles": "[NH3+]C(CCCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(Z)-sphingenine-20:1",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z)-4-hydroxy-sphing-8-enine-20:1; (8Z)-4-hydroxy-sphing-8-enine-20:1 ceramide; (8Z)-4-hydroxy-sphing-8-enine-eicosenoic acid; 4-hydroxy-8(Z)-sphingenine-20:1; 4-hydroxy-8(Z)-sphingenine-eicosenoic acid; 4-hydroxy-cis-8-sphingenine-20:1; 4-hydroxysphing-8(Z)-enine-20:1, ceramide; eicosenoyl-(8Z)-4-hydroxy-sphing-8-enine; eicosenoyl-4-hydroxy-8(Z)-sphingenine",
            "MetaCyc: CPD-9797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 652.93,
        "deltagerr": 2.89,
        "formula": "C38H73NO4",
        "id": "cpd25842",
        "inchikey": "AQLOWDPGXBUYOU-GQMPPHKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "4-hydroxy-8(Z)-sphingenine-20:1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:13.26;1:40:15.12;1:41:14.44;1:43:16.72",
        "pkb": "1:40:-2.79;1:41:-3.17;1:42:-1.04;1:43:-3.44",
        "smiles": "CCCCCCCCC/C=C\\CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCC/C=C\\CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(E)-sphingenine-20:1",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-4-hydroxy-sphing-8-enine-20:1; (8E)-4-hydroxy-sphing-8-enine-20:1 ceramide; (8E)-4-hydroxy-sphing-8-enine-eicosenoic acid; 4-hydroxy-8(E)-sphingenine-20:1; 4-hydroxy-8(E)-sphingenine-eicosenoic acid; 4-hydroxy-trans-8-sphingenine-20:1; 4-hydroxysphing-8(E)-enine-20:1, ceramide; eicosenoyl-(8E)-4-hydroxy-sphing-8-enine; eicosenoyl-4-hydroxy-8(E)-sphingenine",
            "MetaCyc: CPD-9798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 652.93,
        "deltagerr": 2.89,
        "formula": "C38H73NO4",
        "id": "cpd25843",
        "inchikey": "AQLOWDPGXBUYOU-YEGINREOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 607.0,
        "name": "4-hydroxy-8(E)-sphingenine-20:1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:13.26;1:40:15.12;1:41:14.44;1:43:16.72",
        "pkb": "1:40:-2.79;1:41:-3.17;1:42:-1.04;1:43:-3.44",
        "smiles": "CCCCCCCCC/C=C\\CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(Z)-sphingenine-22:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z)-4-hydroxy-sphing-8-enine-22:0; (8Z)-4-hydroxy-sphing-8-enine-22:0 ceramide; (8Z)-4-hydroxy-sphing-8-enine-behenic acid; (8Z)-4-hydroxy-sphing-8-enine-docosanoate; 4-hydroxy-8(Z)-sphingenine-22:0; 4-hydroxy-8(Z)-sphingenine-behenic acid; 4-hydroxy-cis-8-sphingenine-22:0; 4-hydroxy-cis-8-sphingenine-docosanoate; 4-hydroxysphing-8(Z)-enine-22:0, ceramide",
            "MetaCyc: CPD-9801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 696.24,
        "deltagerr": 3.06,
        "formula": "C40H79NO4",
        "id": "cpd25844",
        "inchikey": "NKJMWDBSQFISEX-ZHXYDXRESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.0,
        "name": "4-hydroxy-8(Z)-sphingenine-22:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.25;1:42:15.12;1:43:14.43;1:45:16.72",
        "pkb": "1:42:-2.79;1:43:-3.17;1:44:-1.04;1:45:-3.44",
        "smiles": "CCCCCCCCC/C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(E)-sphingenine-22:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-4-hydroxy-sphing-8-enine-22:0; (8E)-4-hydroxy-sphing-8-enine-22:0 ceramide; (8E)-4-hydroxy-sphing-8-enine-behenic acid; (8E)-4-hydroxy-sphing-8-enine-docasanoate; (8E)-4-hydroxy-sphing-8-enine-docasanoic acid; 4-hydroxy-8(E)-sphingenine-22:0; 4-hydroxy-8(E)-sphingenine-behenic acid; 4-hydroxy-8(E)-sphingenine-docasanoate; 4-hydroxy-8(E)-sphingenine-docasanoic acid; 4-hydroxy-trans-8-sphingenine-22:0; 4-hydroxysphing-8(E)-enine-22:0, ceramide",
            "MetaCyc: CPD-9802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 696.24,
        "deltagerr": 3.06,
        "formula": "C40H79NO4",
        "id": "cpd25845",
        "inchikey": "NKJMWDBSQFISEX-MWAAQZFUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.0,
        "name": "4-hydroxy-8(E)-sphingenine-22:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.25;1:42:15.12;1:43:14.43;1:45:16.72",
        "pkb": "1:42:-2.79;1:43:-3.17;1:44:-1.04;1:45:-3.44",
        "smiles": "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(Z)-sphingenine-26:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z)-4-hydroxy-sphing-8-enine-26:0; (8Z)-4-hydroxy-sphing-8-enine-26:0 ceramide; (8Z)-4-hydroxy-sphing-8-enine-ceratinic acid; (8Z)-4-hydroxy-sphing-8-enine-ceric acid; (8Z)-4-hydroxy-sphing-8-enine-cerinic acid; (8Z)-4-hydroxy-sphing-8-enine-cerotic acid; (8Z)-4-hydroxy-sphing-8-enine-hexacosanoate; (8Z)-4-hydroxy-sphing-8-enine-hexacosanoic acid; 4-hydroxy-8(Z)-sphingenine-26:0; 4-hydroxy-8(Z)-sphingenine-ceratinic acid; 4-hydroxy-8(Z)-sphingenine-ceric acid; 4-hydroxy-8(Z)-sphingenine-cerinic acid; 4-hydroxy-8(Z)-sphingenine-cerotic acid; 4-hydroxy-8(Z)-sphingenine-hexacosanoate; 4-hydroxy-8(Z)-sphingenine-hexacosanoic acid; 4-hydroxy-cis-8-sphingenine-26:0; 4-hydroxysphing-8(Z)-enine-26:0, ceramide; hexacosanoyl-(8Z)-4-hydroxy-sphing-8-enine; hexacosanoyl-4-hydroxy-8(Z)-sphingenine",
            "MetaCyc: CPD-9804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 780.88,
        "deltagerr": 3.42,
        "formula": "C44H87NO4",
        "id": "cpd25846",
        "inchikey": "BNTSRXHBAPIDEL-LWXJTOAVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 693.0,
        "name": "4-hydroxy-8(Z)-sphingenine-26:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:13.25;1:46:15.12;1:47:14.43;1:49:16.72",
        "pkb": "1:46:-2.79;1:47:-3.17;1:48:-1.04;1:49:-3.44",
        "smiles": "CCCCCCCCC/C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(E)-sphingenine-26:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-4-hydroxy-sphing-8-enine-26:0; (8E)-4-hydroxy-sphing-8-enine-26:0 ceramide; (8E)-4-hydroxy-sphing-8-enine-ceratinic acid; (8E)-4-hydroxy-sphing-8-enine-ceric acid; (8E)-4-hydroxy-sphing-8-enine-cerinic acid; (8E)-4-hydroxy-sphing-8-enine-cerotic acid; (8E)-4-hydroxy-sphing-8-enine-hexacosanoate; (8E)-4-hydroxy-sphing-8-enine-hexacosanoic acid; 4-hydroxy-8(E)-sphingenine-26:0; 4-hydroxy-trans-8-sphingenine-26:0; 4-hydroxy-trans-8-sphingenine-ceratinic acid; 4-hydroxy-trans-8-sphingenine-ceric acid; 4-hydroxy-trans-8-sphingenine-cerinic acid; 4-hydroxy-trans-8-sphingenine-cerotic acid; 4-hydroxy-trans-8-sphingenine-hexacosanoate; 4-hydroxy-trans-8-sphingenine-hexacosanoic acid; 4-hydroxysphing-8(E)-enine-26:0, ceramide; hexacosanoyl-4-hydroxy-trans-8-sphingenine",
            "MetaCyc: CPD-9805"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 780.88,
        "deltagerr": 3.42,
        "formula": "C44H87NO4",
        "id": "cpd25847",
        "inchikey": "BNTSRXHBAPIDEL-KMJLKMRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 693.0,
        "name": "4-hydroxy-8(E)-sphingenine-26:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:13.25;1:46:15.12;1:47:14.43;1:49:16.72",
        "pkb": "1:46:-2.79;1:47:-3.17;1:48:-1.04;1:49:-3.44",
        "smiles": "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(Z)-sphingenine-16:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z)-4-hydroxy-sphing-8-enine-16:0; (8Z)-4-hydroxy-sphing-8-enine-16:0, ceramide; (8Z)-4-hydroxy-sphing-8-enine-hexadecanoate; (8Z)-4-hydroxy-sphing-8-enine-hexadecanoic acid; (8Z)-4-hydroxy-sphing-8-enine-palmitic acid; 4-hydroxy-8(Z)-sphingenine-16:0; 4-hydroxy-8(Z)-sphingenine-hexadecanoate; 4-hydroxy-8(Z)-sphingenine-hexadecanoic acid; 4-hydroxy-8(Z)-sphingenine-palmitic acid; 4-hydroxy-cis-8-sphingenine-16:0; 4-hydroxysphing-8(Z)-enine-16:0, ceramide; palmitoyl-4-hydroxy-8(Z)-sphingenine",
            "MetaCyc: CPD-9806"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 569.29,
        "deltagerr": 2.52,
        "formula": "C34H67NO4",
        "id": "cpd25848",
        "inchikey": "SUMVQFSAPMASFY-VYIUJJFLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.0,
        "name": "4-hydroxy-8(Z)-sphingenine-16:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:13.25;1:36:15.12;1:37:14.43;1:39:16.72",
        "pkb": "1:36:-2.79;1:37:-3.17;1:38:-1.04;1:39:-3.44",
        "smiles": "CCCCCCCCC/C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(E)-sphingenine-16:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-4-hydroxy-sphing-8-enine-16:0; (8E)-4-hydroxy-sphing-8-enine-hexadecanoate; (8E)-4-hydroxy-sphing-8-enine-hexadecanoic acid; (8E)-4-hydroxy-sphing-8-enine-palmitic acid; (8E)-4-hydroxysphing-8-enine-16:0, ceramide; 4-hydroxy-8(E)-sphingenine-16:0; 4-hydroxy-8(E)-sphingenine-hexadecanoate; 4-hydroxy-8(E)-sphingenine-hexadecanoic acid; 4-hydroxy-8(E)-sphingenine-palmitic acid; 4-hydroxy-trans-8-sphingenine-16:0; 4-hydroxysphing-8(E)-enine-16:0, ceramide; palmitoyl-(8E)-4-hydroxy-sphing-8-enine; palmitoyl-4-hydroxy-8(E)-sphingenine; trans-4-hydroxy-sphing-8-enine-16:0",
            "MetaCyc: CPD-9810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 569.29,
        "deltagerr": 2.52,
        "formula": "C34H67NO4",
        "id": "cpd25849",
        "inchikey": "SUMVQFSAPMASFY-RUZOWBHUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.0,
        "name": "4-hydroxy-8(E)-sphingenine-16:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:13.25;1:36:15.12;1:37:14.43;1:39:16.72",
        "pkb": "1:36:-2.79;1:37:-3.17;1:38:-1.04;1:39:-3.44",
        "smiles": "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(Z)-sphingenine-20:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z)-4-hydroxy-sphing-8-enine-20:0; (8Z)-4-hydroxy-sphing-8-enine-20:0 ceramide; (8Z)-4-hydroxy-sphing-8-enine-arachidic acid; (8Z)-4-hydroxy-sphing-8-enine-eicosanoate; (8Z)-4-hydroxy-sphing-8-enine-eicosanoic acid; 4-hydroxy-8(Z)-sphingenine-20:0; 4-hydroxy-8(Z)-sphingenine-arachidic acid; 4-hydroxy-8(Z)-sphingenine-eicosanoate; 4-hydroxy-8(Z)-sphingenine-eicosanoic acid; 4-hydroxy-cis-8-sphingenine-20:0; 4-hydroxysphing-8(Z)-enine-20:0, ceramide; eicosanoyl-(8Z)-4-hydroxy-sphing-8-enine; eicosanoyl-4-hydroxy-8(Z)-sphingenine",
            "MetaCyc: CPD-9812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 653.93,
        "deltagerr": 2.88,
        "formula": "C38H75NO4",
        "id": "cpd25850",
        "inchikey": "ASGPYKWSAHQKOG-RXOXOBFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "4-hydroxy-8(Z)-sphingenine-20:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:13.25;1:40:15.12;1:41:14.43;1:43:16.72",
        "pkb": "1:40:-2.79;1:41:-3.17;1:42:-1.04;1:43:-3.44",
        "smiles": "CCCCCCCCC/C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(E)-sphingenine-20:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-4-hydroxy-sphing-8-enine-20:0; (8E)-4-hydroxy-sphing-8-enine-arachidic acid; (8E)-4-hydroxy-sphing-8-enine-eicosanoate; (8E)-4-hydroxy-sphing-8-enine-eicosanoic acid; (8E)-4-hydroxysphing-8-enine-20:0 ceramide; (8E)-eicosanoyl-4-hydroxy-sphing-8-enine; 4-hydroxy-8(E)-sphingenine-20:0; 4-hydroxy-8(E)-sphingenine-arachidic acid; 4-hydroxy-8(E)-sphingenine-eicosanoate; 4-hydroxy-8(E)-sphingenine-eicosanoic acid; 4-hydroxy-trans-8-sphingenine-20:0; 4-hydroxysphing-8(E)-enine-20:0, ceramide; eicosanoyl-4-hydroxy-8(E)-sphingenine; trans-4-hydroxy-sphing-8-enine-20:0",
            "MetaCyc: CPD-9813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 653.93,
        "deltagerr": 2.88,
        "formula": "C38H75NO4",
        "id": "cpd25851",
        "inchikey": "ASGPYKWSAHQKOG-MNPIJTFJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.0,
        "name": "4-hydroxy-8(E)-sphingenine-20:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:13.25;1:40:15.12;1:41:14.43;1:43:16.72",
        "pkb": "1:40:-2.79;1:41:-3.17;1:42:-1.04;1:43:-3.44",
        "smiles": "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-sphingenine-18:1",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-sphingenine-18:1; 4-sphingenine-octadecenoate; 4-sphingenine-octadecenoic acid; 4-sphingenine-stearic acid; octadecenoyl-4-sphingenine; sphing-4-enine-18:1-ceramide",
            "MetaCyc: CPD-9814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 648.96,
        "deltagerr": 2.8,
        "formula": "C36H69NO3",
        "id": "cpd25852",
        "inchikey": "TZXPILCYVLWMNW-MZPNUNNSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "4-sphingenine-18:1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.62;1:38:15.15;1:39:14.24",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-1.05",
        "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(Z)-sphingenine-16:0",
        "abstract_compound": null,
        "aliases": [
            "Name: 8(Z)-sphingenine-16:0; palimitoyl-sphing-cis-8-enine; sphing-8(Z)-enine-16:0; sphing-8(Z)-enine-16:0, ceramide; sphing-8(Z)-enine-hexadecanoate; sphing-8(Z)-enine-hexadecanoic acid; sphing-cis-8-enine-16:0; sphing-cis-8-enine-palmitic acid",
            "MetaCyc: CPD-9816"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 607.62,
        "deltagerr": 2.61,
        "formula": "C34H67NO3",
        "id": "cpd25853",
        "inchikey": "WBVLQMCMYUHVOR-OPSJHNODSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "8(Z)-sphingenine-16:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:13.81;1:36:15.23;1:37:14.49",
        "pkb": "1:36:-2.79;1:37:-3.01;1:38:-1.04",
        "smiles": "CCCCCCCCC/C=C\\CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(E)-sphingenine-16:0",
        "abstract_compound": null,
        "aliases": [
            "Name: 8(E)-sphingenine-16:0; palimitoyl-sphing-trans-8-enine; sphing-8(E)-enine-16:0; sphing-8(E)-enine-16:0, ceramide; sphing-8(E)-enine-hexadecanoate; sphing-8(E)-enine-hexadecanoic acid; sphing-trans-8-enine-16:0; sphing-trans-8-enine-palmitic acid",
            "MetaCyc: CPD-9817"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 607.62,
        "deltagerr": 2.61,
        "formula": "C34H67NO3",
        "id": "cpd25854",
        "inchikey": "WBVLQMCMYUHVOR-QYMJACFFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "8(E)-sphingenine-16:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:13.81;1:36:15.23;1:37:14.49",
        "pkb": "1:36:-2.79;1:37:-3.01;1:38:-1.04",
        "smiles": "CCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(Z)-sphingenine-18:0",
        "abstract_compound": null,
        "aliases": [
            "Name: 8(Z)-sphingenine-18:0; octadecanoyl-sphing-cis-8-enine; sphing-8(Z)-enine-18:0; sphing-8(Z)-enine-18:0, ceramide; sphing-8(Z)-enine-octadecanoate; sphing-8(Z)-enine-octadecanoic acid; sphing-cis-8-enine-18:0; sphing-cis-8-enine-stearic acid",
            "MetaCyc: CPD-9818"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 649.94,
        "deltagerr": 2.79,
        "formula": "C36H71NO3",
        "id": "cpd25855",
        "inchikey": "JMPLFUURXXTPIA-RVRMMNDTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "8(Z)-sphingenine-18:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.81;1:38:15.23;1:39:14.49",
        "pkb": "1:38:-2.79;1:39:-3.01;1:40:-1.04",
        "smiles": "CCCCCCCCC/C=C\\CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(E)-sphingenine-18:0",
        "abstract_compound": null,
        "aliases": [
            "Name: 8(E)-sphingenine-18:0; octadecanoyl-sphing-trans-8-enine; sphing-8(E)-enine-18:0; sphing-8(E)-enine-18:0, ceramide; sphing-8(E)-enine-octadecanoate; sphing-8(E)-enine-octadecanoic acid; sphing-trans-8-enine-18:0; sphing-trans-8-enine-stearic acid",
            "MetaCyc: CPD-9819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 649.94,
        "deltagerr": 2.79,
        "formula": "C36H71NO3",
        "id": "cpd25856",
        "inchikey": "JMPLFUURXXTPIA-PGFHUBIHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.0,
        "name": "8(E)-sphingenine-18:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.81;1:38:15.23;1:39:14.49",
        "pkb": "1:38:-2.79;1:39:-3.01;1:40:-1.04",
        "smiles": "CCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(Z)-sphingenine-19:0",
        "abstract_compound": null,
        "aliases": [
            "Name: 8(Z)-sphingenine-19:0; nonadecanoyl-sphing-cis-8-enine; sphing-8(Z)-enine-19:0; sphing-8(Z)-enine-19:0, ceramide; sphing-8(Z)-enine-nonadecanoate; sphing-8(Z)-enine-nonadecanoic acid; sphing-cis-8-enine-19:0",
            "MetaCyc: CPD-9820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 671.1,
        "deltagerr": 2.88,
        "formula": "C37H73NO3",
        "id": "cpd25857",
        "inchikey": "LCQKZDHUYPDPJZ-JEAWJIOFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "8(Z)-sphingenine-19:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:13.81;1:39:15.23;1:40:14.49",
        "pkb": "1:39:-2.79;1:40:-3.01;1:41:-1.04",
        "smiles": "CCCCCCCCC/C=C\\CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8(E)-sphingenine-19:0",
        "abstract_compound": null,
        "aliases": [
            "Name: 8(E)-sphingenine-19:0; nonadecanoyl-sphing-trans-8-enine; sphing-8(E)-enine-19:0; sphing-8(E)-enine-19:0, ceramide; sphing-8(E)-enine-nonadecanoate; sphing-8(E)-enine-nonadecanoic acid; sphing-trans-8-enine-19:0",
            "MetaCyc: CPD-9821"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 671.1,
        "deltagerr": 2.88,
        "formula": "C37H73NO3",
        "id": "cpd25858",
        "inchikey": "LCQKZDHUYPDPJZ-FUBDJVPVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.0,
        "name": "8(E)-sphingenine-19:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:13.81;1:39:15.23;1:40:14.49",
        "pkb": "1:39:-2.79;1:40:-3.01;1:41:-1.04",
        "smiles": "CCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,8E)-sphingadienine-18:0, ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,8E)-sphingadienine-18:0, ceramide; (4E,8E)-sphingadienine-octadecanoate; (4E,8E)-sphingadienine-octadecanoic acid; (4E,8E)-sphingadienine-stearic acid; all trans-4,8-sphingadienine-18:0; octadecanoyl-(4E,8E)-sphingadienine; sphinga-(4E,8E)-dienine-18:0",
            "MetaCyc: CPD-9824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 648.96,
        "deltagerr": 2.8,
        "formula": "C36H69NO3",
        "id": "cpd25859",
        "inchikey": "WNPWDGNHTKGEDS-JZISHWLJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.0,
        "name": "(4E,8E)-sphingadienine-18:0, ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.60;1:38:15.15;1:39:14.23",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-1.05",
        "smiles": "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon",
            "MetaCyc: CPD-983"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -57.04,
        "deltagerr": 1.25,
        "formula": "C10H8NO5",
        "id": "cpd25860",
        "inchikey": "KZKAPBFJJOTREP-IHWYPQMZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.98;1:13:10.32;1:16:2.92",
        "pkb": "1:13:-4.82;1:14:-3.30",
        "smiles": "Cc1cc(O)c(/C=C\\C(=O)C(=O)[O-])[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinidone",
        "abstract_compound": null,
        "aliases": [
            "Name: quinidone",
            "MetaCyc: CPD-9832"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24NO2",
        "id": "cpd25861",
        "inchikey": "CRXASKGWCBWNHJ-MEYYYXTJSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0,
        "name": "quinidone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:17.60",
        "pkb": "1:22:7.15;1:23:-8.16;1:24:-4.85",
        "smiles": "C=C[C@H]1C[NH+]2CCC1C[C@@H]2C(=O)c1cccc2ccc(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-oxo-10Z-dodecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (10Z)-12-oxo-10-dodecenoic acid; (10Z)-12-oxo-dodec-10-enoate; (10Z)-12-oxo-dodecenoate; 12-oxo-10Z-dodecenoic acid; 12-oxo-cis-10-dodecenoate",
            "MetaCyc: CPD-9839"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 106.75,
        "deltagerr": 0.9,
        "formula": "C12H19O3",
        "id": "cpd25862",
        "inchikey": "INMKWUNQKOWGEZ-CLFYSBASSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "12-oxo-10Z-dodecenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:5.02",
        "pkb": "1:13:-4.20",
        "smiles": "O=C/C=C\\CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,6-trihydroxy-3-methylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,6-trihydroxy-3-methylpyridine; 5-methylpyridine-2,3,6-triol",
            "MetaCyc: CPD-984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.67,
        "deltagerr": 1.67,
        "formula": "C6H7NO3",
        "id": "cpd25863",
        "inchikey": "FRJPMPHSBXEJSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.0,
        "name": "2,5,6-trihydroxy-3-methylpyridine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.57;1:9:13.56;1:10:15.53",
        "pkb": "1:7:1.33;1:8:-6.08;1:9:-6.65;1:10:-7.03",
        "smiles": "Cc1cc(O)c(O)nc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl 8-formyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl 8-formyloctanoate; methyl 9-oxononanoate; methyl azelaaldehydate",
            "MetaCyc: CPD-9840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.01,
        "deltagerr": 0.76,
        "formula": "C10H18O3",
        "id": "cpd25864",
        "inchikey": "JMLYDLZRFNYHHO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "methyl 8-formyloctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.93",
        "pkb": "1:11:-6.68;1:12:-7.29",
        "smiles": "COC(=O)CCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptacosanoate, 25-methyl-methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: heptacosanoate, 25-methyl-methyl ester; heptacosanoic acid, 25-methyl-methyl ester; methyl 25-methylheptacosanoate",
            "MetaCyc: CPD-9841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 530.33,
        "deltagerr": 2.34,
        "formula": "C29H58O2",
        "id": "cpd25865",
        "inchikey": "LNEJOJSSSAUPCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.0,
        "name": "heptacosanoate, 25-methyl-methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:30:-7.02",
        "smiles": "CCC(C)CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11E, 13E-eicosadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E, 13E)-icosadienoate; (11E,13E)-eicosa-11,13-dienoate; (11E,13E)-eicosadienoate; (11E,13E)-eicosadienoic acid; (11E,13E)-icosa-11,13-dienoate; 11E, 13E-eicosadienoate; 11E, 13E-eicosadienoic acid; all-trans-11,13-eicosadienoate",
            "MetaCyc: CPD-9842"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.81,
        "deltagerr": 1.62,
        "formula": "C20H35O2",
        "id": "cpd25866",
        "inchikey": "UNFHLCKMPAPDAZ-XBLVEGMJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "11E, 13E-eicosadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.95",
        "pkb": "",
        "smiles": "CCCCCC/C=C/C=C/CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,13E)-eicosadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z, 13E)-eicosa-11,13-dienoate; (11Z, 13E)-icosa-11,13-dienoate; (11Z,13E)-eicosadienoate; (11Z,13E)-icosadienoate; cis-11-trans-13-eicosadienoate; cis-11-trans-13-eicosadienoic acid",
            "MetaCyc: CPD-9843"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.81,
        "deltagerr": 1.62,
        "formula": "C20H35O2",
        "id": "cpd25867",
        "inchikey": "UNFHLCKMPAPDAZ-GOJKSUSPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "(11Z,13E)-eicosadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.95",
        "pkb": "",
        "smiles": "CCCCCC/C=C/C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11E,13Z)-eicosadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E,13Z)-eicosa-11,14-dienoate; (11E,13Z)-eicosadienoate; (11E,13Z)-icosa-11,14-dienoate; (11E,13Z)-icosadienoate; trans-11-cis-13-eicosadienoate; trans-11-cis-13-eicosadienoic acid",
            "MetaCyc: CPD-9844"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.81,
        "deltagerr": 1.62,
        "formula": "C20H35O2",
        "id": "cpd25868",
        "inchikey": "UNFHLCKMPAPDAZ-UQGDGPGGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "(11E,13Z)-eicosadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.95",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Octadec-a-enoic acid, methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadec-a-enoic acid, methyl ester; n-octadecenoic acid, methyl ester",
            "MetaCyc: CPD-9845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25869",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Octadec-a-enoic acid, methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-9(H2",
        "abstract_compound": null,
        "aliases": [
            "Name: II-dihydromenaquinone-9; MK-9 DH-2; MK-9(H2; MK-9(H2); MK-9(II-H2); beta-dihydromenaquinone-9; dihydromenaquinone-9; unbiquinone",
            "MetaCyc: CPD-9849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 978.5,
        "deltagerr": 5.57,
        "formula": "C56H82O2",
        "id": "cpd25870",
        "inchikey": "SJOKRFJLUXNKIK-ISIUCFNPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 786.0,
        "name": "MK-9(H2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:57:-7.22;1:58:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MK-8(H2)",
        "abstract_compound": null,
        "aliases": [
            "Name: I-MK-8(H2); I-dihydromenaquinone-8; MK-8(H2); alpha-dihydromenaquinone-8; dihydromenaquinone-8",
            "MetaCyc: CPD-9850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 874.16,
        "deltagerr": 5.03,
        "formula": "C51H74O2",
        "id": "cpd25871",
        "inchikey": "RHUBRPMDWXPPKQ-VSCJFDKGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 720.0,
        "name": "MK-8(H2)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:52:-7.22;1:53:-9.15",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-heptaprenyl-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-heptaprenyl-4-hydroxybenzoate",
            "AraCyc: CPD-9852",
            "ChlamyCyc: CPD-9852",
            "CornCyc: CPD-9852",
            "MaizeCyc: CPD-9852",
            "MetaCyc: CPD-9852"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 677.42,
        "deltagerr": 4.22,
        "formula": "C42H61O3",
        "id": "cpd25872",
        "inchikey": "PEMFGDIFKKXFRG-PYHSYOTJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.0,
        "name": "3-heptaprenyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:9.48;1:44:4.35",
        "pkb": "1:43:-6.11",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptaprenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptaprenylphenol",
            "MetaCyc: CPD-9853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 767.01,
        "deltagerr": 4.22,
        "formula": "C41H62O",
        "id": "cpd25873",
        "inchikey": "CEOQUICSVHNIPJ-CUHBLUQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "2-heptaprenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:9.33",
        "pkb": "1:42:-6.01",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptaprenyl-6-hydroxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptaprenyl-6-hydroxyphenol; 3-(all-trans-heptaprenyl)benzene-1,2-diol",
            "MetaCyc: CPD-9854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 717.77,
        "deltagerr": 4.29,
        "formula": "C41H62O2",
        "id": "cpd25874",
        "inchikey": "OOYKEXOZUBWOSX-NFDZFSPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.0,
        "name": "2-heptaprenyl-6-hydroxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.66;1:43:9.21",
        "pkb": "1:42:-6.30;1:43:-6.34",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-6-(all-trans-heptaprenyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-6-(all-trans-heptaprenyl)phenol",
            "ChlamyCyc: CPD-9857",
            "MetaCyc: CPD-9857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 741.09,
        "deltagerr": 4.34,
        "formula": "C42H64O2",
        "id": "cpd25875",
        "inchikey": "YWVPPRXIDDCHCQ-CUHBLUQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.0,
        "name": "2-methoxy-6-(all-trans-heptaprenyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:9.79",
        "pkb": "1:43:-5.15;1:44:-4.89",
        "smiles": "COc1cccc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-6-all trans-heptaprenyl-2-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-6-all trans-heptaprenyl-1,4-benzoquinol; 2-methoxy-6-all trans-heptaprenyl-2-methoxy-1,4-benzoquinol; 2-methoxy-6-heptaprenyl-1,4-benzoquinol; 2-methoxy-6-heptaprenyl-2-methoxy-1,4-benzoquinol",
            "ChlamyCyc: CPD-9858",
            "MetaCyc: CPD-9858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 691.85,
        "deltagerr": 4.42,
        "formula": "C42H64O3",
        "id": "cpd25876",
        "inchikey": "WEGXYVFDOLUULO-TUUMQRACSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.0,
        "name": "2-methoxy-6-all trans-heptaprenyl-2-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:9.73;1:44:11.63",
        "pkb": "1:43:-5.65;1:44:-5.08;1:45:-4.91",
        "smiles": "COc1cc(O)cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-heptaprenyl-1,4-benzoquinol",
            "ChlamyCyc: CPD-9859",
            "MetaCyc: CPD-9859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 711.5,
        "deltagerr": 4.55,
        "formula": "C43H66O3",
        "id": "cpd25877",
        "inchikey": "ROHKDMWQXDHLDY-HOHOQCMASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.0,
        "name": "6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:9.98;1:45:11.81",
        "pkb": "1:44:-5.64;1:45:-5.08;1:46:-4.89",
        "smiles": "COc1cc(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol; 3-demethylubiquinol-7",
            "BrachyCyc: CPD-9861",
            "ChlamyCyc: CPD-9861",
            "MaizeCyc: CPD-9861",
            "MetaCyc: CPD-9861",
            "PoplarCyc: CPD-9861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 662.26,
        "deltagerr": 4.69,
        "formula": "C43H66O4",
        "id": "cpd25878",
        "inchikey": "OHBHBMXNJCUMCR-DKCCAHEHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.0,
        "name": "2-heptaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:14.48;1:45:9.96;1:46:11.51",
        "pkb": "1:44:-5.97;1:45:-4.78;1:46:-5.13;1:47:-4.96",
        "smiles": "COc1c(O)c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-decaprenylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-decaprenylphenol",
            "MetaCyc: CPD-9862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1080.02,
        "deltagerr": 5.96,
        "formula": "C56H86O",
        "id": "cpd25879",
        "inchikey": "ITHUBQNZOUHCMG-GBBROCKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 774.0,
        "name": "2-decaprenylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:9.33",
        "pkb": "1:57:-6.01",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-decaprenyl-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-decaprenyl-4-hydroxybenzoate",
            "AraCyc: CPD-9864",
            "BrachyCyc: CPD-9864",
            "ChlamyCyc: CPD-9864",
            "CornCyc: CPD-9864",
            "MetaCyc: CPD-9864"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 990.42,
        "deltagerr": 5.96,
        "formula": "C57H85O3",
        "id": "cpd25880",
        "inchikey": "CMPNJZREBHCPHN-LTNIBBDRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 818.0,
        "name": "3-decaprenyl-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:58:9.48;1:59:4.35",
        "pkb": "1:58:-6.11",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-6-(all-trans-decaprenyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-6-(all-trans-decaprenyl)phenol; 6-(all-trans-decaprenyl)-2-methoxy-phenol",
            "AraCyc: CPD-9865",
            "BrachyCyc: CPD-9865",
            "ChlamyCyc: CPD-9865",
            "CornCyc: CPD-9865",
            "MetaCyc: CPD-9865"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1054.09,
        "deltagerr": 6.06,
        "formula": "C57H88O2",
        "id": "cpd25881",
        "inchikey": "FYLLWSGFAAQKHU-GBBROCKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 804.0,
        "name": "2-methoxy-6-(all-trans-decaprenyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:58:9.79",
        "pkb": "1:58:-5.15;1:59:-4.89",
        "smiles": "COc1cccc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-6-(all-trans-nonaprenyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-6-(all-trans-nonaprenyl)phenol",
            "AraCyc: CPD-9866",
            "BrachyCyc: CPD-9866",
            "ChlamyCyc: CPD-9866",
            "CornCyc: CPD-9866",
            "MetaCyc: CPD-9866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 949.76,
        "deltagerr": 5.48,
        "formula": "C52H80O2",
        "id": "cpd25882",
        "inchikey": "XRYXRAOXVPWHHK-SSRAZKMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "2-methoxy-6-(all-trans-nonaprenyl)phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:9.79",
        "pkb": "1:53:-5.15;1:54:-4.89",
        "smiles": "COc1cccc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-decaprenyl-6-hydroxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-decaprenyl-6-hydroxyphenol; 3-(all-trans-decaprenyl)benzene-1,2-diol",
            "MetaCyc: CPD-9867"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1030.77,
        "deltagerr": 6.01,
        "formula": "C56H86O2",
        "id": "cpd25883",
        "inchikey": "CAUJTFNFOAMXRT-XRBHBMLSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 790.0,
        "name": "2-decaprenyl-6-hydroxyphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:12.66;1:58:9.21",
        "pkb": "1:57:-6.30;1:58:-6.34",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol; 2-methoxy-6-decaprenyl-2-methoxy-1,4-benzoquinol; 6-decaprenyl-2-methoxy-1,4-benzoquinol; all trans-decaprenyl-2-methoxy-6-1,4-benzoquinol",
            "AraCyc: CPD-9869",
            "BrachyCyc: CPD-9869",
            "ChlamyCyc: CPD-9869",
            "CornCyc: CPD-9869",
            "MetaCyc: CPD-9869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1004.85,
        "deltagerr": 6.11,
        "formula": "C57H88O3",
        "id": "cpd25884",
        "inchikey": "LIOKNOIJMJKVCG-RDSVHMIISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:58:9.73;1:59:11.63",
        "pkb": "1:58:-5.65;1:59:-5.08;1:60:-4.91",
        "smiles": "COc1cc(O)cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-6-all trans-nonaprenyl-2-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-6-all trans-nonaprenyl-1,4-benzoquinol; 2-methoxy-6-all trans-nonaprenyl-2-methoxy-1,4-benzoquinol; 2-methoxy-6-nonaprenyl-1,4-benzoquinol; 2-methoxy-6-nonaprenyl-2-methoxy-1,4-benzoquinol; 2-nonaprenyl-6-methoxy-1,4-benzoquinol",
            "AraCyc: CPD-9870",
            "BrachyCyc: CPD-9870",
            "ChlamyCyc: CPD-9870",
            "CornCyc: CPD-9870",
            "MetaCyc: CPD-9870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 900.51,
        "deltagerr": 5.54,
        "formula": "C52H80O3",
        "id": "cpd25885",
        "inchikey": "SKAOREKNLOKWTC-JSGWLJPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 752.0,
        "name": "2-methoxy-6-all trans-nonaprenyl-2-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:9.73;1:54:11.63",
        "pkb": "1:53:-5.65;1:54:-5.08;1:55:-4.91",
        "smiles": "COc1cc(O)cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-decaprenyl-1,4-benzoquinol; 6-methoxy-5-methyl-2-decaprenyl-1,4-benzoquinol",
            "AraCyc: CPD-9871",
            "BrachyCyc: CPD-9871",
            "ChlamyCyc: CPD-9871",
            "CornCyc: CPD-9871",
            "MetaCyc: CPD-9871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1024.51,
        "deltagerr": 6.23,
        "formula": "C58H90O3",
        "id": "cpd25886",
        "inchikey": "XCOXSBLQZPFVGK-RGIWONJESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:9.98;1:60:11.81",
        "pkb": "1:59:-5.64;1:60:-5.08;1:61:-4.89",
        "smiles": "COc1cc(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinol; 6-methoxy-3-methyl-2-all-trans-nonaprenyl-1,4-benzoquinol; 6-methoxy-3-methyl-2-nonaprenyl-1,4-benzoquinol",
            "AraCyc: CPD-9872",
            "BrachyCyc: CPD-9872",
            "ChlamyCyc: CPD-9872",
            "CornCyc: CPD-9872",
            "MetaCyc: CPD-9872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 920.17,
        "deltagerr": 5.67,
        "formula": "C53H82O3",
        "id": "cpd25887",
        "inchikey": "GLNRSJSLTUCXTP-IQSNHBBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:9.98;1:55:11.81",
        "pkb": "1:54:-5.64;1:55:-5.08;1:56:-4.89",
        "smiles": "COc1cc(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-demethylubiquinol-10",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-demethylubiquinol-10",
            "AraCyc: CPD-9873",
            "BrachyCyc: CPD-9873",
            "ChlamyCyc: CPD-9873",
            "CornCyc: CPD-9873",
            "MetaCyc: CPD-9873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 975.26,
        "deltagerr": 6.33,
        "formula": "C58H90O4",
        "id": "cpd25888",
        "inchikey": "VLMQNHNMQVLPQI-AVRCVIBKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "3-demethylubiquinol-10",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:14.48;1:60:9.96;1:61:11.51",
        "pkb": "1:59:-5.97;1:60:-4.78;1:61:-5.13;1:62:-4.96",
        "smiles": "COc1c(O)c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-3-phenyl-1-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-phenyl-1-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one; 2',3',4',6'-tetramethoxychalcone; 2',4',5',6'-Tetramethoxychalcone",
            "MetaCyc: CPD-9889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.59,
        "deltagerr": 3.56,
        "formula": "C19H20O5",
        "id": "cpd25889",
        "inchikey": "FFFNVXJUSGYQSV-ZHACJKMWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "(2E)-3-phenyl-1-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:-7.68;1:21:-4.33;1:22:-4.81;1:23:-5.21;1:24:-5.71",
        "smiles": "COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(Z)-sphingenine-18:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z)-4-hydroxy-sphing-8-enine-18:0; (8Z)-4-hydroxy-sphing-8-enine-18:0 ceramide; (8Z)-4-hydroxy-sphing-8-enine-octadecanoate; (8Z)-4-hydroxy-sphing-8-enine-octadecanoic acid; (8Z)-4-hydroxy-sphing-8-enine-stearic acid; 4-hydroxy-8(Z)-sphingenine-18:0; 4-hydroxy-8(Z)-sphingenine-octaadecanoic acid; 4-hydroxy-8(Z)-sphingenine-octadecanoate; 4-hydroxy-8(Z)-sphingenine-stearic acid; 4-hydroxy-cis-8-sphingenine-18:0; 4-hydroxysphing-8(Z)-enine-18:0, ceramide",
            "MetaCyc: CPD-9890"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 611.61,
        "deltagerr": 2.7,
        "formula": "C36H71NO4",
        "id": "cpd25890",
        "inchikey": "DPSVAJOUDJRIIM-DJUMRUNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "4-hydroxy-8(Z)-sphingenine-18:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.25;1:38:15.12;1:39:14.43;1:41:16.72",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-1.04;1:41:-3.44",
        "smiles": "CCCCCCCCC/C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-8(E)-sphingenine-18:0",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E)-4-hydroxysphing-8-enine-18:0; (8E)-4-hydroxysphing-8-enine-18:0, ceramide; (8E)-4-hydroxysphing-8-enine-stearate; (8E)-4-hydroxysphing-8-enine-stearic acid; 4-hydroxy-8(E)-sphingenine-18:0; 4-hydroxy-8(E)-sphingenine-stearate; 4-hydroxy-8(E)-sphingenine-stearic acid; 4-hydroxy-trans-8-sphingenine-18:0; 4-hydroxysphing-8(E)-enine-18:0, ceramide; trans-4-hydroxy-sphing-8-enine-18:0",
            "MetaCyc: CPD-9891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 611.61,
        "deltagerr": 2.7,
        "formula": "C36H71NO4",
        "id": "cpd25891",
        "inchikey": "DPSVAJOUDJRIIM-SRVFJMMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.0,
        "name": "4-hydroxy-8(E)-sphingenine-18:0",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:13.25;1:38:15.12;1:39:14.43;1:41:16.72",
        "pkb": "1:38:-2.79;1:39:-3.17;1:40:-1.04;1:41:-3.44",
        "smiles": "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tritriacont-b-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: tritriacont-b-ene; tritriacontene (b)",
            "MetaCyc: CPD-9892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd25892",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tritriacont-b-ene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxy-5-all-trans-octaprenylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-5-all-trans-octaprenylbenzoate; 3-(3,7,11,15,19,23-octamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid; 3-octaprenyl-4,5-dihydroxybenzoate",
            "AraCyc: CPD-9894",
            "BrachyCyc: CPD-9894",
            "ChlamyCyc: CPD-9894",
            "CornCyc: CPD-9894",
            "MetaCyc: CPD-9894"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 732.51,
        "deltagerr": 4.86,
        "formula": "C47H69O4",
        "id": "cpd25893",
        "inchikey": "ZTGCMYPRIIAXFD-LHSBZCSKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 698.0,
        "name": "3,4-dihydroxy-5-all-trans-octaprenylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:9.28;1:49:12.70;1:51:4.13",
        "pkb": "1:48:-6.35;1:49:-6.44",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxy-5-all-trans-decaprenylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-5-all-trans-decaprenylbenzoate; 3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid; 3-decaprenyl-4,5-dihydroxybenzoate",
            "AraCyc: CPD-9895",
            "BrachyCyc: CPD-9895",
            "ChlamyCyc: CPD-9895",
            "CornCyc: CPD-9895",
            "MetaCyc: CPD-9895"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 941.17,
        "deltagerr": 6.01,
        "formula": "C57H85O4",
        "id": "cpd25894",
        "inchikey": "HGWUGDIATLOPBN-BHZQGFRMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.0,
        "name": "3,4-dihydroxy-5-all-trans-decaprenylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:58:9.28;1:59:12.70;1:61:4.13",
        "pkb": "1:58:-6.35;1:59:-6.44",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxy-5-all-trans-nonaprenylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-5-all-trans-nonaprenylbenzoate; 3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid; 3-nonaprenyl-4,5-dihydroxybenzoate",
            "AraCyc: CPD-9896",
            "BrachyCyc: CPD-9896",
            "ChlamyCyc: CPD-9896",
            "CornCyc: CPD-9896",
            "MetaCyc: CPD-9896"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 836.84,
        "deltagerr": 5.43,
        "formula": "C52H77O4",
        "id": "cpd25895",
        "inchikey": "FMSCZYMOUYOENK-OPSRSWOASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 766.0,
        "name": "3,4-dihydroxy-5-all-trans-nonaprenylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:9.28;1:54:12.70;1:56:4.13",
        "pkb": "1:53:-6.35;1:54:-6.44",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid; 3-decaprenyl-4-hydroxy-5-methoxybenzoate; 3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate; 3-methoxy-4-hydroxy-5-decaprenylbenzoate",
            "AraCyc: CPD-9897",
            "BrachyCyc: CPD-9897",
            "ChlamyCyc: CPD-9897",
            "CornCyc: CPD-9897",
            "MetaCyc: CPD-9897"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 964.5,
        "deltagerr": 6.06,
        "formula": "C58H87O4",
        "id": "cpd25896",
        "inchikey": "WCQCNOIKXGNDLX-RDSVHMIISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.0,
        "name": "3-(3,7,11,15,19,23-decamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:9.95;1:61:4.12",
        "pkb": "1:59:-5.25;1:62:-4.90",
        "smiles": "COc1cc(C(=O)[O-])cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid; 3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate; 3-methoxy-4-hydroxy-5-nonaprenylbenzoate; 3-nonaprenyl-4-hydroxy-5-methoxybenzoate",
            "AraCyc: CPD-9898",
            "BrachyCyc: CPD-9898",
            "ChlamyCyc: CPD-9898",
            "CornCyc: CPD-9898",
            "MetaCyc: CPD-9898"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 860.16,
        "deltagerr": 5.48,
        "formula": "C53H79O4",
        "id": "cpd25897",
        "inchikey": "FDPPBYXDOXRDHA-JSGWLJPKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 780.0,
        "name": "3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:9.95;1:56:4.12",
        "pkb": "1:54:-5.25;1:57:-4.90",
        "smiles": "COc1cc(C(=O)[O-])cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,7,11,15,19,23-octamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,7,11,15,19,23-octamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid; 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate; 3-methoxy-4-hydroxy-5-octaprenylbenzoate; 3-octaprenyl-4-hydroxy-5-methoxybenzoate",
            "AraCyc: CPD-9899",
            "BrachyCyc: CPD-9899",
            "ChlamyCyc: CPD-9899",
            "CornCyc: CPD-9899",
            "MetaCyc: CPD-9899"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 755.83,
        "deltagerr": 4.92,
        "formula": "C48H71O4",
        "id": "cpd25898",
        "inchikey": "DZWHYPVPTJPQQX-MYCGWMCTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.0,
        "name": "3-(3,7,11,15,19,23-octamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:9.95;1:51:4.12",
        "pkb": "1:49:-5.25;1:52:-4.90",
        "smiles": "COc1cc(C(=O)[O-])cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxy-5-all-trans-heptaprenylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate; 3-(3,7,11,15,19,23-heptamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid; 3-heptaprenyl-4,5-dihydroxybenzoate",
            "AraCyc: CPD-9903",
            "BrachyCyc: CPD-9903",
            "ChlamyCyc: CPD-9903",
            "CornCyc: CPD-9903",
            "MetaCyc: CPD-9903"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 628.17,
        "deltagerr": 4.29,
        "formula": "C42H61O4",
        "id": "cpd25899",
        "inchikey": "LIEYLSGXGOXYTD-CTBYCIIYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.0,
        "name": "3,4-dihydroxy-5-all-trans-heptaprenylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:9.28;1:44:12.70;1:46:4.13",
        "pkb": "1:43:-6.35;1:44:-6.44",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,7,11,15,19,23-heptamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,7,11,15,19,23-heptamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid; 3-heptaprenyl-4-hydroxy-5-methoxybenzoate; 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate; 3-methoxy-4-hydroxy-5-heptaprenylbenzoate",
            "AraCyc: CPD-9904",
            "BrachyCyc: CPD-9904",
            "ChlamyCyc: CPD-9904",
            "CornCyc: CPD-9904",
            "MetaCyc: CPD-9904"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 651.5,
        "deltagerr": 4.35,
        "formula": "C43H63O4",
        "id": "cpd25900",
        "inchikey": "KYBJQEICWVEWIL-TUUMQRACSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.0,
        "name": "3-(3,7,11,15,19,23-heptamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:9.95;1:46:4.12",
        "pkb": "1:44:-5.25;1:47:-4.90",
        "smiles": "COc1cc(C(=O)[O-])cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyllactatyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyllactatyl-CoA",
            "MetaCyc: CPD-9918",
            "PlantCyc: CPD-9918"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -348.17,
        "deltagerr": 2.69,
        "formula": "C30H46N7O18P3S",
        "id": "cpd25901",
        "inchikey": "CHIWZWSEMXNANT-LNSOOWQSSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.0,
        "name": "phenyllactatyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:12.61;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:40:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CC1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxypimara-9(11),15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxypimara-9(11),15-diene; viguiepinol",
            "MetaCyc: CPD-9920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.3,
        "deltagerr": 3.97,
        "formula": "C20H32O",
        "id": "cpd25902",
        "inchikey": "HPFBDDHVNYWUGF-MFMLGXQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "3-hydroxypimara-9(11),15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.55",
        "pkb": "1:21:-0.81",
        "smiles": "C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BPH-652",
        "abstract_compound": null,
        "aliases": [
            "Name: BPH-652",
            "AraCyc: CPD-9926",
            "MetaCyc: CPD-9926",
            "PlantCyc: CPD-9926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H16K3O7PS",
        "id": "cpd25903",
        "inchikey": "DRADVLDMPYYQDB-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 503.0,
        "name": "BPH-652",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-7.52;1:23:-3.69",
        "smiles": "O=P(O[K])(O[K])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O[K]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BPH--698",
        "abstract_compound": null,
        "aliases": [
            "Name: BPH--698",
            "AraCyc: CPD-9927",
            "MetaCyc: CPD-9927",
            "PlantCyc: CPD-9927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22K3O6PS",
        "id": "cpd25904",
        "inchikey": "FZZSEWIFTHAVJY-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.0,
        "name": "BPH--698",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-7.52",
        "smiles": "CCCc1ccc(-c2ccc(CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K])cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BPH-700",
        "abstract_compound": null,
        "aliases": [
            "Name: BPH-700",
            "AraCyc: CPD-9928",
            "MetaCyc: CPD-9928",
            "PlantCyc: CPD-9928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H16K3O6PS",
        "id": "cpd25905",
        "inchikey": "LBNUOQAEVSXSSE-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 487.0,
        "name": "BPH-700",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-7.52",
        "smiles": "O=P(O[K])(O[K])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)O[K]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BPH-674",
        "abstract_compound": null,
        "aliases": [
            "Name: BPH-674",
            "AraCyc: CPD-9929",
            "MetaCyc: CPD-9929",
            "PlantCyc: CPD-9929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H16K4O6P2",
        "id": "cpd25906",
        "inchikey": "BCYAVSRUQADSRS-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.0,
        "name": "BPH-674",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-7.16;1:21:-7.80",
        "smiles": "O=P(O[K])(O[K])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O[K])O[K]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-Hydroxypropenylbenzene; (E)-4-Propenylphenol; Isochavicol; anol; t-Anol; t-anol; trans-Anol; trans-anol",
            "KEGG: C20464",
            "MetaCyc: CPD-9933",
            "PlantCyc: CPD-9933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.16,
        "deltagerr": 0.78,
        "formula": "C9H10O",
        "id": "cpd25907",
        "inchikey": "UMFCIIBZHQXRCJ-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "anol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.54",
        "pkb": "1:7:-5.95",
        "smiles": "C/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fumigatol",
        "abstract_compound": null,
        "aliases": [
            "Name: fumigatol",
            "AraCyc: CPD-9934",
            "MetaCyc: CPD-9934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.58,
        "deltagerr": 1.81,
        "formula": "C8H10O4",
        "id": "cpd25908",
        "inchikey": "FBRSHCVRTNPNES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "fumigatol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.65;1:10:14.55;1:11:10.04",
        "pkb": "1:9:-4.73;1:10:-5.96;1:11:-5.13;1:12:-4.96",
        "smiles": "COc1c(O)cc(C)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "harmol",
        "abstract_compound": null,
        "aliases": [
            "Name: harmol",
            "MetaCyc: CPD-9941",
            "PlantCyc: CPD-9941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.45,
        "deltagerr": 2.13,
        "formula": "C12H10N2O",
        "id": "cpd25909",
        "inchikey": "SATMZMMKDDTOSQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "harmol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.40;1:15:9.40",
        "pkb": "1:13:6.16;1:15:-5.53",
        "smiles": "Cc1nccc2c1[nH]c1cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseuodisoeugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: pseuodisoeugenol",
            "MetaCyc: CPD-9946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11O3R",
        "id": "cpd25910",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "pseuodisoeugenol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-5.49;1:13:-4.71",
        "smiles": "*C(=O)Oc1ccc(OC)cc1/C=C/C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudoisoeugenol",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudoisoeugenol",
            "MetaCyc: CPD-9947",
            "PlantCyc: CPD-9947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.24,
        "deltagerr": 1.18,
        "formula": "C10H12O2",
        "id": "cpd25911",
        "inchikey": "CNTCZYAGRDSWBW-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "pseudoisoeugenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.82",
        "pkb": "1:11:-5.97;1:12:-4.81",
        "smiles": "C/C=C/c1cc(OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epoxypseudoisoeugenol-2-methylbutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: epoxypseudoisoeugenol-2-methylbutanoate; epoxypseudoisoeugenol-2-methylbutyrate",
            "MetaCyc: CPD-9948",
            "PlantCyc: CPD-9948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.98,
        "deltagerr": 1.36,
        "formula": "C15H20O4",
        "id": "cpd25912",
        "inchikey": "VXWVNVFBEJTTKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0,
        "name": "epoxypseudoisoeugenol-2-methylbutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-7.24;1:17:-4.92;1:18:-4.13",
        "smiles": "CCC(C)C(=O)Oc1ccc(OC)cc1C1OC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ubiquinol(7)",
        "abstract_compound": null,
        "aliases": [
            "Name: ubiquinol(7); ubiquinol-7",
            "BrachyCyc: CPD-9955",
            "ChlamyCyc: CPD-9955",
            "MaizeCyc: CPD-9955",
            "MetaCyc: CPD-9955",
            "PoplarCyc: CPD-9955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 685.57,
        "deltagerr": 4.84,
        "formula": "C44H68O4",
        "id": "cpd25913",
        "inchikey": "PFIUSPPKANBDHQ-RJYQSXAYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 660.0,
        "name": "ubiquinol(7)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.15;1:46:10.27",
        "pkb": "1:45:-4.78;1:46:-4.83;1:47:-5.39;1:48:-4.66",
        "smiles": "COc1c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ubiquinol(9)",
        "abstract_compound": null,
        "aliases": [
            "Name: ubiquinol(9); ubiquinol-9",
            "AraCyc: CPD-9957",
            "BrachyCyc: CPD-9957",
            "ChlamyCyc: CPD-9957",
            "CornCyc: CPD-9957",
            "MetaCyc: CPD-9957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 894.24,
        "deltagerr": 5.91,
        "formula": "C54H84O4",
        "id": "cpd25914",
        "inchikey": "NPCOQXAVBJJZBQ-WJNLUYJISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 796.0,
        "name": "ubiquinol(9)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:55:12.15;1:56:10.27",
        "pkb": "1:55:-4.78;1:56:-4.83;1:57:-5.39;1:58:-4.66",
        "smiles": "COc1c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ubiquinol(10)",
        "abstract_compound": null,
        "aliases": [
            "Name: ubiquinol(10); ubiquinol-10",
            "AraCyc: CPD-9958",
            "BrachyCyc: CPD-9958",
            "ChlamyCyc: CPD-9958",
            "CornCyc: CPD-9958",
            "MetaCyc: CPD-9958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 998.58,
        "deltagerr": 6.45,
        "formula": "C59H92O4",
        "id": "cpd25915",
        "inchikey": "QNTNKSLOFHEFPK-UPTCCGCDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 864.0,
        "name": "ubiquinol(10)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:60:12.15;1:61:10.27",
        "pkb": "1:60:-4.78;1:61:-4.83;1:62:-5.39;1:63:-4.66",
        "smiles": "COc1c(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhodoquinone-9",
        "abstract_compound": null,
        "aliases": [
            "Name: rhodoquinone-9",
            "MetaCyc: CPD-9967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 929.49,
        "deltagerr": 5.89,
        "formula": "C53H81NO3",
        "id": "cpd25916",
        "inchikey": "GCQAFBRARRTBAO-NSCWJZNLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 779.0,
        "name": "rhodoquinone-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:19.56",
        "pkb": "1:54:-8.47;1:55:-9.48;1:57:-4.98",
        "smiles": "COC1=C(N)C(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMK-10",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethylmenaquinone-10; DMK-10; demethylmenaquinone-10",
            "MetaCyc: CPD-9968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1066.76,
        "deltagerr": 6.37,
        "formula": "C60H86O2",
        "id": "cpd25917",
        "inchikey": "SPQBMHDFIQQHCM-ALCXCGRTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 838.0,
        "name": "DMK-10",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:61:-7.17;1:62:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMK-11",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethylmenaquinone-11; DMK-11; demethylmenaquinone-11",
            "MetaCyc: CPD-9969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1171.09,
        "deltagerr": 6.92,
        "formula": "C65H94O2",
        "id": "cpd25918",
        "inchikey": "ADMOTUBJWLTYAX-SOKMHQJSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 906.0,
        "name": "DMK-11",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:66:-7.17;1:67:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMK-12",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethylmenaquinone-12; DMK-12; demethylmenaquinone-12",
            "MetaCyc: CPD-9970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1275.43,
        "deltagerr": 7.48,
        "formula": "C70H102O2",
        "id": "cpd25919",
        "inchikey": "VVEVMVLAURRPOG-RVHIBIGXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 974.0,
        "name": "DMK-12",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:71:-7.17;1:72:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMK-13",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethylmenaquinone-13; DMK-13; demethylmenaquinone-13",
            "MetaCyc: CPD-9971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1379.76,
        "deltagerr": 8.05,
        "formula": "C75H110O2",
        "id": "cpd25920",
        "inchikey": "JKTUYRFJNJLIJW-ZNWIKROFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1042.0,
        "name": "DMK-13",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:76:-7.17;1:77:-9.12",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-tridecaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-tridecaprenyl diphosphate; tridecaprenyl diphosphate",
            "MetaCyc: CPD-9972"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 909.57,
        "deltagerr": 7.55,
        "formula": "C65H106O7P2",
        "id": "cpd25921",
        "inchikey": "DZNALTJEOIIEJL-IBZXXNHPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1062.0,
        "name": "all-trans-tridecaprenyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:66:1.77;1:67:7.42;1:70:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-9973",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-9973",
            "AraCyc: CPD-9973",
            "BrachyCyc: CPD-9973",
            "ChlamyCyc: CPD-9973",
            "CornCyc: CPD-9973",
            "MetaCyc: CPD-9973"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H24N3OR2",
        "id": "cpd25922",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-9973",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:10.08;1:12:7.63;1:13:10.84;1:14:-7.60",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CCCC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hypusine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-[(R)-4-amino-2-hydroxybutyl]-L-lysine; hypusine",
            "CornCyc: CPD-9974",
            "MaizeCyc: CPD-9974",
            "MetaCyc: CPD-9974",
            "PlantCyc: CPD-9974",
            "PoplarCyc: CPD-9974"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 126.07,
        "deltagerr": 1.42,
        "formula": "C10H25N3O3",
        "id": "cpd25923",
        "inchikey": "BZUIJMCJNWUGKQ-BDAKNGLRSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "hypusine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.86;1:15:2.30",
        "pkb": "1:11:9.83;1:12:9.29;1:13:10.39;1:14:-2.86",
        "smiles": "[NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-deoxyloganetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Deoxyloganetate; 7-deoxyloganetate; 7-deoxyloganetic acid",
            "KEGG: C20789",
            "MetaCyc: CPD-9980",
            "PlantCyc: CPD-9980"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -125.0,
        "deltagerr": 2.0,
        "formula": "C10H13O4",
        "id": "cpd25924",
        "inchikey": "DKGYTSKPMLWLEI-FIZOKRMRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "7-deoxyloganetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:4.53;1:14:12.10",
        "pkb": "1:7:-4.93;1:14:-4.07",
        "smiles": "C[C@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydroxybenzoylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxybenzoylglycine; itoic acid",
            "MetaCyc: CPD-9983"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -105.49,
        "deltagerr": 1.08,
        "formula": "C9H8NO5",
        "id": "cpd25925",
        "inchikey": "QEQVYIIYYNYLHC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "2,3-dihydroxybenzoylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.30;1:11:11.92;1:13:3.01;1:14:8.31",
        "pkb": "1:11:-6.33;1:14:-6.56;1:15:-1.96",
        "smiles": "O=C([O-])CNC(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "petrobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: petrobactin",
            "MetaCyc: CPD-9985"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 137.56,
        "deltagerr": 3.67,
        "formula": "C34H51N6O11",
        "id": "cpd25926",
        "inchikey": "GKIMOVAPSAVJHZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "petrobactin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:11.60;1:42:8.73;1:43:9.90;1:44:12.17;1:50:3.47;1:51:13.45",
        "pkb": "1:35:10.46;1:36:8.14;1:41:-6.77;1:42:-6.77;1:43:-6.33;1:44:-6.33;1:51:-4.15",
        "smiles": "O=C(CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1)C(=O)[O-])NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "achromobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: achromobactin",
            "MetaCyc: CPD-9986"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -560.02,
        "deltagerr": 2.42,
        "formula": "C22H25N3O16",
        "id": "cpd25927",
        "inchikey": "JIVPNYWQBCSFIL-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 591.0,
        "name": "achromobactin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.27;1:31:3.80;1:33:3.28;1:35:2.40;1:37:2.86;1:38:13.44;1:39:12.50;1:40:11.93",
        "pkb": "1:38:-4.17;1:39:-4.67;1:40:-4.67",
        "smiles": "O=C(CC(O)(CC(=O)OCCN1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-])NCCC(C(=O)[O-])N1C(=O)CCC1(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "agrobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: agrobactin",
            "MetaCyc: CPD-9987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.82,
        "deltagerr": 3.58,
        "formula": "C32H36N4O10",
        "id": "cpd25928",
        "inchikey": "BWPMKVHHFNGYEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.0,
        "name": "agrobactin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:12.83;1:34:16.22;1:37:12.14;1:38:11.59;1:39:9.25;1:40:8.53;1:41:7.98;1:42:13.50",
        "pkb": "1:37:-6.33;1:38:-6.33;1:39:-6.32;1:40:-6.56;1:41:-6.56;1:42:-4.53",
        "smiles": "CC1OC(c2cccc(O)c2O)=NC1C(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acinetobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: acinetobactin; pre-acinetobactin",
            "MetaCyc: CPD-9989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.89,
        "deltagerr": 2.61,
        "formula": "C16H18N4O5",
        "id": "cpd25929",
        "inchikey": "FCWIGDCVHNNXFS-RNCFNFMXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.0,
        "name": "acinetobactin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.27;1:17:12.92;1:21:9.18;1:22:13.56;1:24:8.13",
        "pkb": "1:18:6.54;1:19:-0.13;1:21:-6.32;1:22:-4.53;1:24:-5.79",
        "smiles": "C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(O)CCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anguibactin",
        "abstract_compound": null,
        "aliases": [
            "Name: anguibactin",
            "MetaCyc: CPD-9990"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.58,
        "deltagerr": 2.53,
        "formula": "C15H16N4O4S",
        "id": "cpd25930",
        "inchikey": "GBKVAPJMXMGXJK-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "anguibactin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.99;1:20:9.31;1:21:13.72;1:23:8.15",
        "pkb": "1:17:6.54;1:18:1.11;1:20:-6.32;1:21:-4.47;1:23:-5.79",
        "smiles": "O=C([C@@H]1CSC(c2cccc(O)c2O)=N1)N(O)CCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycyl-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: (glycyl)adenylate; glycyl-AMP; glycyl-adenylate",
            "MetaCyc: CPD-9993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -291.78,
        "deltagerr": 3.07,
        "formula": "C12H17N6O8P",
        "id": "cpd25931",
        "inchikey": "HROXHMRQKGGIFT-JJNLEZRASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.0,
        "name": "glycyl-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:18.54;1:20:13.98;1:21:12.46;1:23:0.78",
        "pkb": "1:13:7.09;1:14:-6.38;1:15:3.94;1:16:-7.46;1:17:-1.06;1:20:-3.67;1:21:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)C[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threonyl-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-threonyl)adenylate; L-threonyl-AMP; L-threonyl-adenylate",
            "MetaCyc: CPD-9994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -328.39,
        "deltagerr": 3.1,
        "formula": "C14H21N6O9P",
        "id": "cpd25932",
        "inchikey": "YYBNSQASHCKPHX-DWVDDHQFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "L-threonyl-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:14.75;1:22:13.90;1:23:12.45;1:26:0.77",
        "pkb": "1:15:6.90;1:17:3.94;1:18:-7.46;1:19:-1.06;1:21:-2.94;1:22:-3.67;1:23:-3.85",
        "smiles": "C[C@@H](O)[C@H]([NH3+])C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD-9998",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-9998"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO4P",
        "id": "cpd25933",
        "inchikey": "IAJOBQBIJHVGMQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "CPD-9998",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.73;1:10:1.86",
        "pkb": "1:6:9.53",
        "smiles": "CP(=O)([O-])CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-epoxy-3-methyl-1-butyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-epoxy-3-methyl-1-butyl diphosphate; EIPP",
            "EcoCyc: CPD0-1024",
            "MetaCyc: CPD0-1024"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -363.04,
        "deltagerr": 1.01,
        "formula": "C6H12O8P2",
        "id": "cpd25934",
        "inchikey": "KEDHOWKLEKLWTF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0,
        "name": "3,4-epoxy-3-methyl-1-butyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.78;1:9:7.42;1:10:3.22",
        "pkb": "1:12:-4.20",
        "smiles": "CC1(CCCOP(=O)([O-])OP(=O)([O-])O)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bromohydrin of isopentenyl pyrophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: bromohydrin of isopentenyl pyrophosphate",
            "EcoCyc: CPD0-1025",
            "MetaCyc: CPD0-1025",
            "PlantCyc: CPD0-1025"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11BrO8P2",
        "id": "cpd25935",
        "inchikey": "YKAYCWPQDPILSA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "bromohydrin of isopentenyl pyrophosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.20;1:8:1.78;1:9:7.42;1:11:3.22",
        "pkb": "1:7:-3.15",
        "smiles": "CC(O)(CBr)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
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        "abbreviation": "N2-OH-GMP",
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        "abbreviation": "thiourea dioxide",
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        "name": "7-methylinosine",
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        "abbreviation": "Galp-alpha-octyl",
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        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAcp-alpha-octyl; octyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside",
            "BrachyCyc: CPD0-1052",
            "EcoCyc: CPD0-1052",
            "MetaCyc: CPD0-1052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.53,
        "deltagerr": 0.89,
        "formula": "C16H31NO6",
        "id": "cpd25953",
        "inchikey": "JXLKQDFJNOXCNT-YZDRTPDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.0,
        "name": "GlcNAcp-alpha-octyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:12.43;1:18:14.88;1:20:13.07;1:21:14.20",
        "pkb": "1:18:-2.98;1:19:-1.57;1:20:-3.63;1:21:-3.52;1:22:-4.21;1:23:-5.09",
        "smiles": "CCCCCCCCO[C@H]1O[C@H](CO)C(O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-[3-F]galactofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-[3-F]galactofuranose",
            "EcoCyc: CPD0-1053",
            "MetaCyc: CPD0-1053"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21FN2O16P2",
        "id": "cpd25954",
        "inchikey": "ZZBVKPVPFCBGHX-SIAUPFDVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "UDP-[3-F]galactofuranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.70;1:19:15.54;1:20:13.34;1:22:14.13;1:23:11.95;1:24:12.65;1:27:3.18;1:29:1.73",
        "pkb": "1:19:-2.97;1:20:-3.53;1:22:-3.66;1:23:-4.09;1:24:-3.79",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H]([C@H](O)CO)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMP-PNP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine; AMP-PNP; AMPPNP; adenylyl-imidodiphosphate; beta,gamma-imidoadenosine 5'-triphosphate",
            "CornCyc: CPD0-1054",
            "EcoCyc: CPD0-1054",
            "MetaCyc: CPD0-1054",
            "PlantCyc: CPD0-1054",
            "SoyCyc: CPD0-1054"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N6O12P3",
        "id": "cpd25955",
        "inchikey": "PVKSNHVPLWYQGJ-KQYNXXCUSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 506.0,
        "name": "AMP-PNP",
        "notes": [
            "GC"
        ],
        "pka": "1:15:18.49;1:20:0.47;1:21:-7.46;1:23:5.71;1:25:4.86",
        "pkb": "1:12:3.58;1:13:0.36;1:14:-1.07;1:20:-8.61",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ppGp",
        "abstract_compound": null,
        "aliases": [
            "Name: ppGp",
            "EcoCyc: CPD0-1055",
            "MetaCyc: CPD0-1055"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -728.8,
        "deltagerr": 2.75,
        "formula": "C10H12N5O14P3",
        "id": "cpd25956",
        "inchikey": "HEYSFDAMRDTCJM-UUOKFMHZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "ppGp",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.16;1:16:12.61;1:19:0.83;1:20:5.88;1:21:7.44;1:23:1.82;1:25:3.21",
        "pkb": "1:13:-0.51;1:16:-3.87",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diaminobiotin",
        "abstract_compound": null,
        "aliases": [
            "Name: diaminobiotin",
            "EcoCyc: CPD0-1057",
            "MetaCyc: CPD0-1057"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -70.7,
        "deltagerr": 1.13,
        "formula": "C9H19N2O2S",
        "id": "cpd25957",
        "inchikey": "JKNCSZDPWAVQAI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "diaminobiotin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:4.41",
        "pkb": "1:10:7.01;1:11:9.58",
        "smiles": "[NH3+]C1CSC(CCCCC(=O)[O-])C1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylvaline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-L-valine; N-methylvaline",
            "EcoCyc: CPD0-1059",
            "MetaCyc: CPD0-1059"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.87,
        "deltagerr": 1.1,
        "formula": "C6H13NO2",
        "id": "cpd25958",
        "inchikey": "AKCRVYNORCOYQT-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.0,
        "name": "N-methylvaline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.35",
        "pkb": "1:7:10.70",
        "smiles": "C[NH2+][C@H](C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trimethylphenylglyoxal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trimethylphenylglyoxal",
            "EcoCyc: CPD0-1061",
            "MetaCyc: CPD0-1061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.26,
        "deltagerr": 1.32,
        "formula": "C11H12O2",
        "id": "cpd25959",
        "inchikey": "LZNXUVPRAIQAKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "2,4,6-trimethylphenylglyoxal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-7.63",
        "smiles": "Cc1cc(C)c(C(=O)C=O)c(C)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MePn",
        "abstract_compound": null,
        "aliases": [
            "Name: (methyl)phosphonate; (methyl)phosphonic acid; MePn; Methylphosphonate; methylphosphonate; methylphosphonic acid",
            "EcoCyc: CPD0-1068",
            "KEGG: C20396",
            "MetaCyc: CPD0-1068"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.2,
        "deltagerr": 1.7,
        "formula": "CH4O3P",
        "id": "cpd25960",
        "inchikey": "YACKEPLHDIMKIO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "MePn",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:8.34;1:4:1.87",
        "pkb": "",
        "smiles": "CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-propylphosphonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propylphosphonic acid; PPn; propanephosphonic acid; propylphosphonate; propylphosphonic acid",
            "EcoCyc: CPD0-1076",
            "MetaCyc: CPD0-1076"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -122.9,
        "deltagerr": 1.71,
        "formula": "C3H8O3P",
        "id": "cpd25961",
        "inchikey": "NSETWVJZUWGCKE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.0,
        "name": "1-propylphosphonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:8.29;1:6:1.81",
        "pkb": "",
        "smiles": "CCCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-APPn",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-aminopropyl)phosphonate; 3-APPn; 3-aminopropylphosphonate; 3-aminopropylphosphonic acid",
            "EcoCyc: CPD0-1077",
            "MetaCyc: CPD0-1077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.54,
        "deltagerr": 1.73,
        "formula": "C3H10NO3P",
        "id": "cpd25962",
        "inchikey": "GSZQTIFGANBTNF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "3-APPn",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.27;1:7:1.79",
        "pkb": "1:4:10.22",
        "smiles": "[NH3+]CCCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PhPn",
        "abstract_compound": null,
        "aliases": [
            "Name: PhPn; benzenephosphonic acid; phenylphosphonate; phenylphosphonic acid",
            "EcoCyc: CPD0-1078",
            "MetaCyc: CPD0-1078"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -173.4,
        "deltagerr": 0.89,
        "formula": "C6H5O3P",
        "id": "cpd25963",
        "inchikey": "QLZHNIAADXEJJP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "PhPn",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.85;1:9:7.24",
        "pkb": "",
        "smiles": "O=P([O-])([O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala",
            "BrachyCyc: CPD0-1080",
            "EcoCyc: CPD0-1080",
            "MetaCyc: CPD0-1080"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H57N7O20",
        "id": "cpd25964",
        "inchikey": "UPFMKPIBAIPLHT-BNZBXVAVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.0,
        "name": "GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala",
        "notes": [
            "GC"
        ],
        "pka": "1:39:11.73;1:40:13.23;1:41:12.30;1:44:13.75;1:54:4.02;1:56:1.92;1:58:3.39",
        "pkb": "1:38:9.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H]3CO[C@@H](O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-D-glucosamine(anhydrous)-N-acetylmuramate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-D-glucosamine(anhydrous)-N-acetylmuramate; N-acetyl-beta-D-glucosamine(anhydrous)-N-acetylmuramic acid; N-acetyl-beta-D-glucosamine-1,6-anhydro-N-acetyl-beta-D-muramate; glcNAc-1,6-anhMurNAc",
            "AraCyc: CPD0-1081",
            "BrachyCyc: CPD0-1081",
            "CornCyc: CPD0-1081",
            "EcoCyc: CPD0-1081",
            "MetaCyc: CPD0-1081"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H29N2O12",
        "id": "cpd25965",
        "inchikey": "MWWQKONGFKUAEK-STFZFCBQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.0,
        "name": "N-acetyl-beta-D-glucosamine(anhydrous)-N-acetylmuramate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:12.40;1:21:11.91;1:22:14.87;1:25:13.04;1:26:14.20;1:27:3.42",
        "pkb": "1:22:-2.98;1:23:-1.27;1:24:-1.87;1:25:-3.63;1:26:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-gamma-D-Glu-DAP-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-gamma-D-Glu-DAP-D-Ala; L-Ala-gamma-D-Glu-meso-DAP-D-Ala; L-alanine-gamma-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine; L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine; L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioyl-D-alanine; L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine",
            "BrachyCyc: CPD0-1082",
            "EcoCyc: CPD0-1082",
            "MetaCyc: CPD0-1082"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.78,
        "deltagerr": 1.69,
        "formula": "C18H30N5O9",
        "id": "cpd25966",
        "inchikey": "VFGFFQOPKZHQLZ-MTVMDMGHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "L-Ala-gamma-D-Glu-DAP-D-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.13;1:22:12.50;1:23:13.34;1:27:3.78;1:29:1.91;1:31:3.18",
        "pkb": "1:19:8.36;1:20:9.56",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-D-Glu-meso-A2pm-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-D-Glu-meso-A2pm-D-Ala",
            "EcoCyc: CPD0-1084",
            "MetaCyc: CPD0-1084"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.69,
        "formula": "C18H30N5O9",
        "id": "cpd25967",
        "inchikey": "VFGFFQOPKZHQLZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "L-Ala-D-Glu-meso-A2pm-D-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.13;1:22:12.50;1:23:13.34;1:28:3.78;1:29:1.91;1:31:3.18",
        "pkb": "1:19:8.36;1:20:9.56",
        "smiles": "CC([NH3+])C(=O)NC(CCC(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-D-Glu-meso-A2pm-D-Ala-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-D-Glu-meso-A2pm-D-Ala-D-Ala; L-Ala-gamma-D-Glu-meso-A2pm-D-Ala-D-Ala; L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioyl-D-alanyl-D-alanine; L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",
            "EcoCyc: CPD0-1085",
            "MetaCyc: CPD0-1085"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -362.97,
        "deltagerr": 2.85,
        "formula": "C21H35N6O10",
        "id": "cpd25968",
        "inchikey": "RALYHMDCAUUMJL-BPKMXRTBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.0,
        "name": "L-Ala-D-Glu-meso-A2pm-D-Ala-D-Ala",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.23;1:25:13.83;1:27:13.21;1:33:3.74;1:34:1.91;1:36:3.15",
        "pkb": "1:22:8.36;1:23:9.56",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutaminyl-beta-ketophosphonate-adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: glutaminyl-beta-ketophosphonate-adenosine",
            "EcoCyc: CPD0-1086",
            "MetaCyc: CPD0-1086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.43,
        "deltagerr": 2.14,
        "formula": "C16H24N7O8P",
        "id": "cpd25969",
        "inchikey": "CJELOTFKVVIGSB-LTIQJOGMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.0,
        "name": "glutaminyl-beta-ketophosphonate-adenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:16.18;1:26:13.98;1:27:12.46;1:29:1.20",
        "pkb": "1:17:7.92;1:20:3.94;1:21:-7.46;1:22:-1.05;1:26:-3.67;1:27:-3.85",
        "smiles": "NC(=O)CCC([NH3+])C(=O)CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-idarate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-idarate; L-idaric acid",
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        "abbreviation": "D-idarate",
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            "Name: D-idarate; D-idaric acid",
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        "abbreviation": "8-OH-dATP",
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            "EcoCyc: CPD0-1093",
            "MetaCyc: CPD0-1093",
            "PlantCyc: CPD0-1093"
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        "abbreviation": "8-OH-dADP",
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            "Name: 8-OH-dADP; 8-oxo-dADP",
            "EcoCyc: CPD0-1094",
            "MetaCyc: CPD0-1094",
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        "source": "Primary Database"
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        "abbreviation": "AThTP",
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        "aliases": [
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            "EcoCyc: CPD0-1095",
            "MetaCyc: CPD0-1095"
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        "abbreviation": "glucosamine-1,6-diphosphate",
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        "mass": 339.0,
        "name": "glucosamine-1,6-diphosphate",
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        "abbreviation": "Rieske Fe2S2 iron-sulfur cluster",
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        "aliases": [
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            "MetaCyc: CPD0-1098",
            "PlantCyc: CPD0-1098"
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        "name": "Rieske Fe2S2 iron-sulfur cluster",
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        "pkb": "1:3:5.12;1:4:2.60",
        "smiles": "*S[Fe]1(S*)S[Fe](N(*)*)(N(*)*)S1",
        "source": "Primary Database"
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        "abbreviation": "colanic acid",
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        "aliases": [
            "Name: colanic acid",
            "EcoCyc: CPD0-1099",
            "MetaCyc: CPD0-1099"
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        "name": "colanic acid",
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        "abbreviation": "2,5-dihydro-1H-pyrrole-2-carboxylic acid",
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            "MetaCyc: CPD0-1103",
            "PlantCyc: CPD0-1103"
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        "charge": 0,
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        "name": "2,5-dihydro-1H-pyrrole-2-carboxylic acid",
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        "source": "Primary Database"
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        "abbreviation": "1-carboxymethylpyridinium",
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            "MetaCyc: CPD0-1105"
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        "abbreviation": "beta-L-fucopyranose",
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        "aliases": [
            "Name: beta-L-fucopyranose; beta-L-fucose",
            "BrachyCyc: CPD0-1107",
            "EcoCyc: CPD0-1107",
            "MetaCyc: CPD0-1107"
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        "name": "beta-L-fucopyranose",
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        "abbreviation": "L-rhamnitol",
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        "aliases": [
            "Name: L-rhamnitol",
            "BrachyCyc: CPD0-1114",
            "EcoCyc: CPD0-1114",
            "MetaCyc: CPD0-1114"
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        "charge": 0,
        "comprised_of": null,
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        "source": "Primary Database"
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        "abbreviation": "D-sorbose-1-phosphate",
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            "EcoCyc: CPD0-1116",
            "MetaCyc: CPD0-1116"
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        "charge": -2,
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        "name": "D-sorbose-1-phosphate",
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    {
        "abbreviation": "d-NADH",
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            "Name: d-NADH; nicotinamide hypoxanthine dinucleotide; reduced nicotinamide hypoxanthine dinucleotide",
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            "MetaCyc: CPD0-1117",
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        "abbreviation": "ubiquinone-1",
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            "EcoCyc: CPD0-1118",
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        "abbreviation": "As(III)",
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            "Name: 2,4,6-trihydroxy-1,3,5,2,4,6-trioxatriarsinane; As(III); As3H3O6",
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        "pka": "1:4:4.49;1:5:5.23;1:6:-7.16",
        "pkb": "1:4:-7.06;1:5:-7.06;1:6:-7.06;1:7:7.18;1:8:-6.21;1:9:-5.20",
        "smiles": "[O-][As]1O[As]([O-])O[As]([O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Microcin C",
        "abstract_compound": null,
        "aliases": [
            "Name: Microcin C",
            "EcoCyc: CPD0-1129",
            "MetaCyc: CPD0-1129"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H71N19O19PS",
        "id": "cpd25987",
        "inchikey": "RQCFORDIEPPUKZ-LUOWQNIOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1219.0,
        "name": "Microcin C",
        "notes": [
            "GC"
        ],
        "pka": "1:61:9.51;1:67:3.37",
        "pkb": "1:44:10.27;1:48:11.88;1:49:-0.73;1:51:4.08;1:52:-7.46;1:53:-1.33",
        "smiles": "CSCC[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)NC(CC(=O)[O-])C(=O)NP(=O)(OCCC[NH3+])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H](C)O)C(=O)NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-deazaadenosine 5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-deazaadenosine 5'-monophosphate; TuMP; tubercidine 5'-monophosphate",
            "EcoCyc: CPD0-1138",
            "MetaCyc: CPD0-1138"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -117.65,
        "deltagerr": 1.08,
        "formula": "C11H14N4O7P",
        "id": "cpd25988",
        "inchikey": "OBKZXEICLJXEAO-KCGFPETGSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.0,
        "name": "7-deazaadenosine 5'-monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.98;1:17:12.46;1:19:0.23;1:20:6.23",
        "pkb": "1:13:7.53;1:14:-1.73;1:16:-3.67;1:17:-3.85;1:22:-4.93",
        "smiles": "Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adenine-9-beta-D-arabinofuranoside 5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: adenine-9-beta-D-arabinofuranoside 5'-monophosphate; araAMP; vidarabine phosphate",
            "EcoCyc: CPD0-1139",
            "MetaCyc: CPD0-1139"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -132.21,
        "deltagerr": 0.58,
        "formula": "C10H12N5O7P",
        "id": "cpd25989",
        "inchikey": "UDMBCSSLTHHNCD-UHTZMRCNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "adenine-9-beta-D-arabinofuranoside 5'-monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.54;1:16:13.98;1:17:12.46;1:18:1.23;1:20:6.27",
        "pkb": "1:11:-6.38;1:12:3.92;1:13:-7.46;1:14:-1.05;1:16:-3.67;1:17:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester",
            "EcoCyc: CPD0-1141",
            "MetaCyc: CPD0-1141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 101.2,
        "deltagerr": 1.36,
        "formula": "C16H21N5O6",
        "id": "cpd25990",
        "inchikey": "MMJBQQMRDOIWLO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:18.54;1:22:13.98;1:23:12.46",
        "pkb": "1:17:-6.38;1:18:3.94;1:19:-8.09;1:20:-1.05;1:22:-3.67;1:23:-3.85;1:25:-7.49;1:27:-5.00",
        "smiles": "CC(C)(C)C(=O)C(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-azaguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-azaguanine; azaguanine",
            "EcoCyc: CPD0-1143",
            "MetaCyc: CPD0-1143",
            "PlantCyc: CPD0-1143"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 22.78,
        "deltagerr": 3.78,
        "formula": "C4H3N6O",
        "id": "cpd25991",
        "inchikey": "LPXQRXLUHJKZIE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "8-azaguanine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.33;1:9:5.27",
        "pkb": "1:5:-0.65;1:6:-1.93;1:10:-3.88",
        "smiles": "N=c1[nH]c(=O)c2nn[n-]c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-oxo-N-acetylneuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-oxo-N-acetylneuraminate; 5-acetamido-3,5-dideoxy-beta-D-manno-non-2,4-diulosonic acid",
            "EcoCyc: CPD0-1144",
            "MetaCyc: CPD0-1144"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -165.5,
        "deltagerr": 0.77,
        "formula": "C11H16NO9",
        "id": "cpd25992",
        "inchikey": "PJXPCJRMEMWUFY-MJXNYTJMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.0,
        "name": "4-oxo-N-acetylneuraminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.69;1:12:12.03;1:13:15.73;1:16:14.27;1:17:12.96;1:18:2.90;1:20:10.96",
        "pkb": "1:13:-2.97;1:14:-1.63;1:16:-3.52;1:17:-3.64;1:20:-5.22",
        "smiles": "CC(=O)N[C@@H]1C(=O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl red",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl red",
            "EcoCyc: CPD0-1149",
            "MetaCyc: CPD0-1149"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.13,
        "deltagerr": 6.65,
        "formula": "C17H18N3O2",
        "id": "cpd25993",
        "inchikey": "HBRCDTRQDHMTDA-VHEBQXMUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.0,
        "name": "ethyl red",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:3.32",
        "pkb": "1:18:-1.03;1:19:-5.35;1:20:4.47",
        "smiles": "CCN(CC)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid A-core 1-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid A-core 1-diphosphate",
            "EcoCyc: CPD0-1151",
            "MetaCyc: CPD0-1151"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -3650.03,
        "deltagerr": 20.42,
        "formula": "C170H296N3O97P5",
        "id": "cpd25994",
        "inchikey": "DGOQUVASKLLTOY-MMUOPVLXSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3898.0,
        "name": "lipid A-core 1-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:224:1.09;1:225:6.17;1:227:0.64;1:228:5.69;1:229:0.17;1:231:5.22;1:232:3.28;1:235:1.88",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-pentylpantothenamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-pentylpantothenamide; N5-Pan",
            "EcoCyc: CPD0-1152",
            "MetaCyc: CPD0-1152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.68,
        "deltagerr": 1.38,
        "formula": "C14H28N2O4",
        "id": "cpd25995",
        "inchikey": "HWNKKPMQPCHGBA-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "N-pentylpantothenamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.92;1:16:16.41;1:17:15.04;1:19:12.69",
        "pkb": "1:17:-2.79;1:18:-1.78;1:19:-3.81;1:20:-6.04",
        "smiles": "CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-heptylpantothenamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-heptylpantothenamide; N7-Pan",
            "EcoCyc: CPD0-1153",
            "MetaCyc: CPD0-1153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.96,
        "deltagerr": 1.45,
        "formula": "C16H32N2O4",
        "id": "cpd25996",
        "inchikey": "HHAVGBXLGVYXFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "N-heptylpantothenamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.39;1:18:15.88;1:19:15.03;1:21:12.69",
        "pkb": "1:19:-2.79;1:20:-1.78;1:21:-3.81;1:22:-6.04",
        "smiles": "CCCCCCCNC(=O)CCNC(=O)C(O)C(C)(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-1,4-benzoquinone; methyl-1,4-benzoquinone",
            "EcoCyc: CPD0-1156",
            "MetaCyc: CPD0-1156"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.88,
        "deltagerr": 1.78,
        "formula": "C7H6O2",
        "id": "cpd25997",
        "inchikey": "VTWDKFNVVLAELH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "methyl-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.61",
        "smiles": "CC1=CC(=O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl-1,4-benzoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl-1,4-benzoquinol",
            "EcoCyc: CPD0-1157",
            "MetaCyc: CPD0-1157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.96,
        "deltagerr": 1.72,
        "formula": "C7H10O2",
        "id": "cpd25998",
        "inchikey": "LQCOHWADIZXTOZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.0,
        "name": "methyl-1,4-benzoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.72;1:9:14.05",
        "pkb": "1:8:-3.02;1:9:-3.13",
        "smiles": "CC1=CC(O)C=CC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-tetradecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,5Z)-tetradeca-3,5-dienoyl-CoA; 3,5-tetradecadienoyl-CoA; 3-trans,5-cis-tetradecadienoyl-CoA",
            "BrachyCyc: CPD0-1158",
            "EcoCyc: CPD0-1158",
            "MetaCyc: CPD0-1158"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -190.31,
        "deltagerr": 2.55,
        "formula": "C35H54N7O17P3S",
        "id": "cpd25999",
        "inchikey": "QADUDNMSWUFMGZ-ROGIYNEGSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 973.0,
        "name": "3,5-tetradecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "CCCCCCCC/C=C\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-tetradecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,5Z)-tetradecadi-3,5-enoate; (3E,5Z)-tetradecadienoate; 3,5-tetradecadienoate; 3-trans,5-cis-tetradecadi-3,5-enoate",
            "BrachyCyc: CPD0-1159",
            "EcoCyc: CPD0-1159",
            "MetaCyc: CPD0-1159"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 195.86,
        "deltagerr": 1.12,
        "formula": "C14H23O2",
        "id": "cpd26000",
        "inchikey": "YRUMHTHCEZRHTN-XAZJVICWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3,5-tetradecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.76",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\C=C\\CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-cis-dodecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-cis-dodecadienoyl-CoA",
            "EcoCyc: CPD0-1160",
            "MetaCyc: CPD0-1160"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -232.63,
        "deltagerr": 2.46,
        "formula": "C33H50N7O17P3S",
        "id": "cpd26001",
        "inchikey": "ARQUZFJQPYWSSL-NKZMEAHYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 945.0,
        "name": "3,5-cis-dodecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "CCCCCC/C=C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans,5-cis-tetradecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,5Z)-tetradecenoyl-CoA; 14:2-delta2,delta5-CoA; 2-trans,5-cis-tetradecadienoyl-CoA; 2-trans,5-cis-tetradecenoyl-CoA",
            "BrachyCyc: CPD0-1162",
            "EcoCyc: CPD0-1162",
            "MaizeCyc: CPD0-1162",
            "MetaCyc: CPD0-1162"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -190.31,
        "deltagerr": 2.55,
        "formula": "C35H54N7O17P3S",
        "id": "cpd26002",
        "inchikey": "JVEFYXPCQBMMAA-ZMLWRGBOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 973.0,
        "name": "2-trans,5-cis-tetradecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "CCCCCCCC/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-5-cis-tetradecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-hydroxy-5-cis-tetradecenoyl-CoA; (S)-3-hydroxy-(5Z)-tetradecenoyl-CoA; (S)-3-hydroxy-14:1-delta5-CoA; (S)-3-hydroxy-5-cis-tetradecenoyl-CoA; 3-hydroxy-5-cis-tetradecenoyl-CoA",
            "BrachyCyc: CPD0-1163",
            "EcoCyc: CPD0-1163",
            "MaizeCyc: CPD0-1163",
            "MetaCyc: CPD0-1163"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -227.67,
        "deltagerr": 2.38,
        "formula": "C35H56N7O18P3S",
        "id": "cpd26003",
        "inchikey": "KJJPUIFALMAQPF-SUAKZGBESA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 991.0,
        "name": "3-hydroxy-5-cis-tetradecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:46:-3.87",
        "smiles": "CCCCCCCC/C=C\\C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidoglycan tripeptide-Lpp crosslink",
        "abstract_compound": null,
        "aliases": [
            "Name: peptidoglycan tripeptide-Lpp crosslink",
            "EcoCyc: CPD0-1171",
            "MetaCyc: CPD0-1171"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26004",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan tripeptide-Lpp crosslink",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidoglycan tripeptide-tetrapeptide crosslink",
        "abstract_compound": null,
        "aliases": [
            "Name: peptidoglycan tripeptide-tetrapeptide crosslink",
            "EcoCyc: CPD0-1172",
            "MetaCyc: CPD0-1172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26005",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan tripeptide-tetrapeptide crosslink",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-1174",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: CPD0-1174",
            "MetaCyc: CPD0-1174"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H64N8O20R",
        "id": "cpd26006",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-1174",
        "notes": [
            "GC"
        ],
        "pka": "1:41:13.91;1:42:12.40;1:43:11.97;1:47:13.33;1:59:3.67;1:62:3.05;1:63:11.58",
        "pkb": "1:40:11.12;1:63:-4.23",
        "smiles": "*C([NH3+])CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-1175",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: CPD0-1175",
            "MetaCyc: CPD0-1175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO5R",
        "id": "cpd26007",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-1175",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.66;1:10:14.91;1:12:14.26;1:13:13.25",
        "pkb": "1:10:-2.98;1:11:-1.48;1:12:-3.47;1:13:-3.63;1:14:-4.29",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-1176",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1176",
            "EcoCyc: CPD0-1176",
            "MetaCyc: CPD0-1176"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H57N7O18R",
        "id": "cpd26008",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-1176",
        "notes": [
            "GC"
        ],
        "pka": "1:38:11.25;1:39:13.90;1:40:12.51;1:42:12.10;1:43:13.36;1:53:2.79;1:55:3.45",
        "pkb": "1:37:11.73",
        "smiles": "*[C@H]([NH3+])CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C2COC(O2)[C@@H]1NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidoglycan D-alanyl-DAP crosslink",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1181; peptidoglycan D-alanyl-DAP crosslink",
            "EcoCyc: CPD0-1181",
            "MetaCyc: CPD0-1181"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H56N10O17R2",
        "id": "cpd26009",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan D-alanyl-DAP crosslink",
        "notes": [
            "GC"
        ],
        "pka": "1:48:3.45;1:50:2.69;1:59:3.88;1:60:1.78;1:62:3.10",
        "pkb": "1:37:7.43;1:38:6.83;1:39:9.53",
        "smiles": "*[NH2+][C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC(NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])C(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)[NH2+]*)C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidoglycan tetrapeptide, glycan chain 1",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1182; peptidoglycan tetrapeptide, glycan chain 1",
            "EcoCyc: CPD0-1182",
            "MetaCyc: CPD0-1182"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29N5O9R",
        "id": "cpd26010",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan tetrapeptide, glycan chain 1",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.57;1:22:12.16;1:23:13.58;1:25:1.82;1:30:3.11;1:31:3.72",
        "pkb": "1:19:7.13;1:20:9.52",
        "smiles": "*[NH2+][C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidoglycan tetrapeptide, glycan chain 2",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1183; peptidoglycan tetrapeptide, glycan chain 2",
            "EcoCyc: CPD0-1183",
            "MetaCyc: CPD0-1183"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H29N5O9R",
        "id": "cpd26011",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan tetrapeptide, glycan chain 2",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.57;1:22:12.16;1:23:13.58;1:25:1.82;1:30:3.11;1:31:3.72",
        "pkb": "1:19:7.13;1:20:9.52",
        "smiles": "*[NH2+][C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidoglycan tripeptide, glycan chain 1",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1184; peptidoglycan tripeptide, glycan chain 1",
            "EcoCyc: CPD0-1184",
            "MetaCyc: CPD0-1184"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24N4O8R",
        "id": "cpd26012",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan tripeptide, glycan chain 1",
        "notes": [
            "GC"
        ],
        "pka": "1:18:11.83;1:19:13.44;1:21:3.55;1:24:1.75;1:27:2.87",
        "pkb": "1:16:7.13;1:17:9.53",
        "smiles": "*[NH2+][C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "peptidoglycan DAP-DAP crosslink",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1185; peptidoglycan DAP-DAP crosslink",
            "EcoCyc: CPD0-1185",
            "MetaCyc: CPD0-1185"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H51N9O16R2",
        "id": "cpd26013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan DAP-DAP crosslink",
        "notes": [
            "GC"
        ],
        "pka": "1:44:3.46;1:46:2.71;1:54:3.89;1:55:1.79;1:57:3.11",
        "pkb": "1:34:7.43;1:35:6.83;1:36:9.53",
        "smiles": "*[NH2+][C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)NC(CCC[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)[NH2+]*)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-1192",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1192",
            "EcoCyc: CPD0-1192",
            "MetaCyc: CPD0-1192"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H52N4O21R2",
        "id": "cpd26014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-1192",
        "notes": [
            "GC"
        ],
        "pka": "1:33:11.21;1:34:11.93;1:35:11.61;1:36:12.26;1:42:13.73;1:43:13.32;1:44:13.00;1:45:12.67",
        "pkb": "1:42:-3.63;1:43:-3.63;1:44:-3.63;1:45:-3.63",
        "smiles": "*OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](O*)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "partially N-deacetylated poly-beta-1,6-N-acetyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: partially N-deacetylated poly-beta-1,6-N-acetyl-D-glucosamine; partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine",
            "EcoCyc: CPD0-1193",
            "MetaCyc: CPD0-1193"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H51N4O20R2",
        "id": "cpd26015",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "partially N-deacetylated poly-beta-1,6-N-acetyl-D-glucosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:32:11.28;1:33:12.11;1:34:11.72;1:39:13.72;1:40:13.30;1:41:12.97;1:42:12.62",
        "pkb": "1:31:8.13;1:39:-3.63;1:40:-3.63;1:41:-3.63;1:42:-3.63",
        "smiles": "*OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](O*)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H]([NH3+])[C@@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-D-arabinosyladenine triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-D-arabinosyladenine triphosphate",
            "EcoCyc: CPD0-1194",
            "MetaCyc: CPD0-1194"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -673.85,
        "deltagerr": 3.04,
        "formula": "C10H13N5O13P3",
        "id": "cpd26016",
        "inchikey": "ZKHQWZAMYRWXGA-KMPDEGCQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5'-D-arabinosyladenine triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.60;1:18:7.42;1:19:1.55;1:22:3.29;1:24:0.90",
        "pkb": "1:12:4.93;1:13:-7.46;1:14:-1.06;1:17:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-mannonate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-mannonate",
            "EcoCyc: CPD0-1197",
            "MetaCyc: CPD0-1197"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd26017",
        "inchikey": "RGHNJXZEOKUKBD-QMKXCQHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "L-mannonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.09;1:8:15.87;1:9:12.59;1:10:14.22;1:11:13.36;1:12:3.39",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.65;1:10:-3.72;1:11:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-keto-3-deoxy-L-mannonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dehydro-3-deoxy-L-mannonate; 2-keto-3-deoxy-L-mannonate",
            "EcoCyc: CPD0-1200",
            "MetaCyc: CPD0-1200"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -134.71,
        "deltagerr": 0.25,
        "formula": "C6H9O6",
        "id": "cpd26018",
        "inchikey": "WPAMZTWLKIDIOP-WUJLRWPWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "2-keto-3-deoxy-L-mannonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.80;1:8:14.74;1:10:13.30;1:11:2.91",
        "pkb": "1:7:-2.97;1:8:-3.27;1:9:-9.71;1:10:-3.49",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xyl-alpha(1,6)-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: Xyl-alpha(1,6)-Glc; isoprimeverose",
            "EcoCyc: CPD0-1202",
            "MetaCyc: CPD0-1202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.22,
        "deltagerr": 0.6,
        "formula": "C11H20O10",
        "id": "cpd26019",
        "inchikey": "QYNRIDLOTGRNML-OTBYALQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "Xyl-alpha(1,6)-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.79;1:13:14.60;1:14:13.29;1:15:15.16;1:16:11.25;1:17:12.74;1:18:12.16",
        "pkb": "1:12:-3.53;1:13:-3.67;1:14:-3.65;1:15:-3.68;1:16:-3.94;1:17:-3.95;1:18:-4.39;1:19:-4.35",
        "smiles": "OC1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-xylosyl fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-xylosyl fluoride",
            "EcoCyc: CPD0-1203",
            "MetaCyc: CPD0-1203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9FO4",
        "id": "cpd26020",
        "inchikey": "WHVNYMMWPUHYES-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "alpha-xylosyl fluoride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.35;1:8:14.81;1:9:12.00",
        "pkb": "1:7:-3.53;1:8:-3.68;1:9:-4.08;1:10:-4.38",
        "smiles": "OC1COC(F)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "base with lesion",
        "abstract_compound": null,
        "aliases": [
            "Name: base with lesion",
            "EcoCyc: CPD0-1208",
            "MetaCyc: CPD0-1208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "base with lesion",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxy-N-isopropyloxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxy-N-isopropyloxamate",
            "EcoCyc: CPD0-1218",
            "MetaCyc: CPD0-1218"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.66,
        "deltagerr": 1.26,
        "formula": "C5H8NO4",
        "id": "cpd26022",
        "inchikey": "QVIOSGUKMDGWNN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "N-hydroxy-N-isopropyloxamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:2.79;1:10:8.85",
        "pkb": "1:10:-5.98",
        "smiles": "CC(C)N(O)C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylphosphinoyl-2-hydroxyacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylphosphinoyl-2-hydroxyacetate; 2-methylphosphinoyl-2-hydroxyacetic acid; Hoe 704",
            "EcoCyc: CPD0-1220",
            "MetaCyc: CPD0-1220"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10O4P",
        "id": "cpd26023",
        "inchikey": "DHSVEJKJFFGGGI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "2-methylphosphinoyl-2-hydroxyacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:4.05;1:8:12.65",
        "pkb": "1:8:-4.47;1:9:-8.07",
        "smiles": "CC(O)(C(=O)[O-])P(C)(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxypyridoxine 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxypyridoxine 5'-phosphate",
            "EcoCyc: CPD0-1221",
            "MetaCyc: CPD0-1221"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.44,
        "deltagerr": 1.3,
        "formula": "C8H11NO5P",
        "id": "cpd26024",
        "inchikey": "RBCOYOYDYNXAFA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.0,
        "name": "4-deoxypyridoxine 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.41;1:12:1.79;1:13:7.06",
        "pkb": "1:9:6.44;1:10:-5.80",
        "smiles": "Cc1[nH+]cc(COP(=O)([O-])[O-])c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetyl pyridine adenine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetyl pyridine adenine dinucleotide; 3-acetylpyridine-NAD",
            "EcoCyc: CPD0-1222",
            "MetaCyc: CPD0-1222"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -520.98,
        "deltagerr": 4.31,
        "formula": "C22H27N6O14P2",
        "id": "cpd26025",
        "inchikey": "KPVQNXLUPNWQHM-RBEMOOQDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.0,
        "name": "3-acetyl pyridine adenine dinucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:30:13.76;1:32:11.67;1:33:12.62;1:35:1.85;1:37:2.28",
        "pkb": "1:24:4.93;1:25:-7.46;1:26:-1.05;1:30:-3.73;1:32:-4.22;1:33:-3.85",
        "smiles": "CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyridine 3-aldehyde adenine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: pyridine 3-aldehyde adenine dinucleotide",
            "EcoCyc: CPD0-1223",
            "MetaCyc: CPD0-1223"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -545.27,
        "deltagerr": 4.31,
        "formula": "C22H25N6O15P2",
        "id": "cpd26026",
        "inchikey": "JZLSMILGWQIPMM-RBEMOOQDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 676.0,
        "name": "pyridine 3-aldehyde adenine dinucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:31:13.76;1:33:11.67;1:34:12.62;1:36:1.85;1:38:2.28",
        "pkb": "1:24:4.93;1:25:-7.46;1:26:-1.05;1:31:-3.73;1:33:-4.22;1:34:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)C=O)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-keto-5-chloropentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-keto-5-chloropentanoic acid; 2-amino-4-oxo-5-chloropentanoic acid; 2-amino-5-chloro-4-oxopentanoic acid; L-2-amino-4-oxo-5-chloropentanoate",
            "AraCyc: CPD0-1224",
            "CornCyc: CPD0-1224",
            "EcoCyc: CPD0-1224",
            "MetaCyc: CPD0-1224",
            "PlantCyc: CPD0-1224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.98,
        "deltagerr": 0.53,
        "formula": "C5H8ClNO3",
        "id": "cpd26027",
        "inchikey": "RAAUBRQLKXXMQK-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "2-amino-4-keto-5-chloropentanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.42;1:9:1.72",
        "pkb": "1:7:8.97;1:8:-8.17",
        "smiles": "[NH3+][C@@H](CC(=O)CCl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aluminium fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: aluminium fluoride; trifluoridoaluminium; trifluoroalumane",
            "EcoCyc: CPD0-1229",
            "MetaCyc: CPD0-1229"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "AlF3",
        "id": "cpd26028",
        "inchikey": "KLZUFWVZNOTSEM-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "aluminium fluoride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "F[AlH3](F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Beryllium difluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: Beryllium difluoride; beryllium fluoride",
            "EcoCyc: CPD0-1230",
            "MetaCyc: CPD0-1230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "BeF2",
        "id": "cpd26029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 47.009,
        "name": "Beryllium difluoride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[F-]~[Be+2]~[F-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-mercaptoglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-mercaptoglutarate",
            "EcoCyc: CPD0-1231",
            "MetaCyc: CPD0-1231"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -97.59,
        "deltagerr": 0.87,
        "formula": "C5H6O4S",
        "id": "cpd26030",
        "inchikey": "HWPIVZNZHAFMNA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2-mercaptoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.43;1:8:3.63;1:10:9.73",
        "pkb": "",
        "smiles": "O=C([O-])CCC(S)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-dimethylacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-Dimethylacetamide; N,N-dimethylacetamide",
            "EcoCyc: CPD0-1232",
            "KEGG: C20339",
            "MetaCyc: CPD0-1232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.87,
        "deltagerr": 1.47,
        "formula": "C4H9NO",
        "id": "cpd26031",
        "inchikey": "FXHOOIRPVKKKFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.0,
        "name": "N,N-dimethylacetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-1.63",
        "smiles": "CC(=O)N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "piericidin A",
        "abstract_compound": null,
        "aliases": [
            "Name: piericidin A",
            "CornCyc: CPD0-1233",
            "EcoCyc: CPD0-1233",
            "MetaCyc: CPD0-1233",
            "PlantCyc: CPD0-1233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 318.64,
        "deltagerr": 3.01,
        "formula": "C25H37NO4",
        "id": "cpd26032",
        "inchikey": "BBLGCDSLCDDALX-LKGBESRRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.0,
        "name": "piericidin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:10.35;1:27:18.86",
        "pkb": "1:27:-1.11;1:28:-9.31;1:29:-6.00;1:30:-4.68",
        "smiles": "C/C=C(\\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1[nH]c(OC)c(OC)c(=O)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-5(1-Amino-2-methylbutyl)tetrazole",
        "abstract_compound": null,
        "aliases": [
            "Name: L-5(1-Amino-2-methylbutyl)tetrazole; isoleucine tetrazole",
            "EcoCyc: CPD0-1234",
            "MetaCyc: CPD0-1234",
            "PlantCyc: CPD0-1234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 202.54,
        "deltagerr": 2.98,
        "formula": "C6H13N5",
        "id": "cpd26033",
        "inchikey": "WJHSGYXZILXRLX-WHFBIAKZSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "L-5(1-Amino-2-methylbutyl)tetrazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.55",
        "pkb": "1:7:7.80;1:8:-6.25;1:11:-1.97",
        "smiles": "CC[C@H](C)[C@H]([NH3+])c1nn[n-]n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-iodoacetylglucosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-iodoacetylglucosamine 6-phosphate",
            "AraCyc: CPD0-1235",
            "EcoCyc: CPD0-1235",
            "MetaCyc: CPD0-1235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14INO6",
        "id": "cpd26034",
        "inchikey": "FAQNRQQRXPAZHI-ZQLGFOCFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "N-iodoacetylglucosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:10.91;1:11:14.90;1:13:12.97;1:14:14.25;1:15:11.76",
        "pkb": "1:11:-2.98;1:12:-3.80;1:13:-3.63;1:14:-3.52;1:15:-4.23;1:16:-4.74",
        "smiles": "O=C(CI)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate; N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid; N3-methoxyfumaroyl-2,3-diaminopropanoate; Nbeta-methoxyfumaroyl-2,3-diaminopropanoate; Nbeta-methoxyfumaroyl-DAP",
            "AraCyc: CPD0-1236",
            "EcoCyc: CPD0-1236",
            "MetaCyc: CPD0-1236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.28,
        "deltagerr": 0.91,
        "formula": "C8H12N2O5",
        "id": "cpd26035",
        "inchikey": "IXTGTEFAVXEHRV-HRJJCQLASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.33;1:13:1.64",
        "pkb": "1:9:8.50;1:11:-0.83;1:12:-8.68",
        "smiles": "COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-fumaramoyl-L-2,3-diaminopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-3-fumaroyl-(S)-2,3-diaminopropanoate; N-3-fumaroyl-L-2,3-diaminopropanoate; N3-fumaramoyl-L-2,3-diaminopropanoate; N3-fumaramoyl-L-2,3-diaminopropanoic acid; Nbeta-fumaroyl-2,3-diaminopropanoate; Nbeta-fumaroyl-DAP",
            "AraCyc: CPD0-1237",
            "EcoCyc: CPD0-1237",
            "MetaCyc: CPD0-1237"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.03,
        "deltagerr": 0.75,
        "formula": "C7H9N2O5",
        "id": "cpd26036",
        "inchikey": "FYPSRFSOOLJBNE-QPHDTYRISA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "N3-fumaramoyl-L-2,3-diaminopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.40;1:12:3.46;1:14:1.75",
        "pkb": "1:8:8.50;1:10:-0.83",
        "smiles": "[NH3+][C@@H](CNC(=O)/C=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-propanediamine, 3-fluoro-, (+-)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-propanediamine, 3-fluoro-, (+-)-; alpha-monofluoromethylputrescine; monofluoromethylputrescine",
            "EcoCyc: CPD0-1239",
            "MetaCyc: CPD0-1239",
            "PlantCyc: CPD0-1239"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H13FN2",
        "id": "cpd26037",
        "inchikey": "MLGYPSMVMFEFLH-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.0,
        "name": "1,2-propanediamine, 3-fluoro-, (+-)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:10.11;1:7:8.36",
        "smiles": "[NH3+]CC(C[NH3+])CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-fluoromethylornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-fluoromethylornithine; alpha-Fluoromethylornithine; monofluoromethylornithine; ornithine, 2-(fluoromethyl)-",
            "EcoCyc: CPD0-1240",
            "MetaCyc: CPD0-1240",
            "PlantCyc: CPD0-1240"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14FN2O2",
        "id": "cpd26038",
        "inchikey": "PYSFCFGTQFSVRE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2-fluoromethylornithine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.49",
        "pkb": "1:8:10.21;1:9:8.57",
        "smiles": "[NH3+]CCCC([NH3+])(CF)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myxothiazol",
        "abstract_compound": null,
        "aliases": [
            "Name: myxothiazol",
            "CornCyc: CPD0-1244",
            "EcoCyc: CPD0-1244",
            "MetaCyc: CPD0-1244",
            "PlantCyc: CPD0-1244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.07,
        "deltagerr": 3.42,
        "formula": "C25H33N3O3S2",
        "id": "cpd26039",
        "inchikey": "XKTFQMCPGMTBMD-YCSHSZEBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 487.0,
        "name": "myxothiazol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:15.91",
        "pkb": "1:27:0.97;1:28:-0.29;1:29:-1.06;1:30:-4.18",
        "smiles": "CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)/C=C/C=C/C(C)C)n2)n1)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,L- gamma-hydroxyphosphinothricin",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L- gamma-hydroxyphosphinothricin; GHPPT",
            "AraCyc: CPD0-1245",
            "CornCyc: CPD0-1245",
            "EcoCyc: CPD0-1245",
            "MetaCyc: CPD0-1245",
            "PlantCyc: CPD0-1245"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO5P",
        "id": "cpd26040",
        "inchikey": "ZFYMZQBTTYLNFW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "D,L- gamma-hydroxyphosphinothricin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.11;1:8:2.42;1:11:1.31",
        "pkb": "1:6:9.15;1:7:-3.68",
        "smiles": "CP(=O)([O-])C(O)CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CHPPT",
        "abstract_compound": null,
        "aliases": [
            "Name: CHPPT; D,L-cyclohexanephosphinothricin",
            "AraCyc: CPD0-1246",
            "CornCyc: CPD0-1246",
            "EcoCyc: CPD0-1246",
            "MetaCyc: CPD0-1246",
            "PlantCyc: CPD0-1246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15NO4P",
        "id": "cpd26041",
        "inchikey": "ZAIBDODFHKWMIG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "CHPPT",
        "notes": [
            "GC"
        ],
        "pka": "1:10:2.67;1:13:1.80",
        "pkb": "1:9:9.82",
        "smiles": "CP(=O)([O-])C1CCCC([NH3+])(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AMPPT",
        "abstract_compound": null,
        "aliases": [
            "Name: AMPPT; D,L-alpha-methylphosphinothricin",
            "AraCyc: CPD0-1248",
            "CornCyc: CPD0-1248",
            "EcoCyc: CPD0-1248",
            "MetaCyc: CPD0-1248",
            "PlantCyc: CPD0-1248"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO4P",
        "id": "cpd26042",
        "inchikey": "BGDOUYCSLAVFRE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "AMPPT",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.75;1:11:1.87",
        "pkb": "1:7:9.77",
        "smiles": "CC([NH3+])(CCP(C)(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,L-gamma-methylphosphinothricin",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-gamma-methylphosphinothricin; GMPPT; gamma-methylphosphinothricin",
            "AraCyc: CPD0-1249",
            "CornCyc: CPD0-1249",
            "EcoCyc: CPD0-1249",
            "MetaCyc: CPD0-1249",
            "PlantCyc: CPD0-1249"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO4P",
        "id": "cpd26043",
        "inchikey": "LLSWVOXJHFIPIU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "D,L-gamma-methylphosphinothricin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.76;1:11:1.83",
        "pkb": "1:7:9.52",
        "smiles": "CC(CC([NH3+])C(=O)[O-])P(C)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chloro-7-nitrobenzo-2-oxa-1,3-diazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-chloro-4-nitrobenzoxadiazole; 4-chloro-7-nitro-2,1,3-benzoxadiazole; 4-chloro-7-nitrobenzo-2-oxa-1,3-diazole; 4-chloro-7-nitrobenzofurazan; 7-chloro-4-nitrobenzo-2-oxa-1,3-diazole; 7-chloro-4-nitrobenzofurazan; NBD chloride; chloronitrobenzoxadiazole",
            "EcoCyc: CPD0-1250",
            "MetaCyc: CPD0-1250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2ClN3O3",
        "id": "cpd26044",
        "inchikey": "IGHBXJSNZCFXNK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.0,
        "name": "4-chloro-7-nitrobenzo-2-oxa-1,3-diazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-6.50;1:13:-3.67",
        "smiles": "O=[N+]([O-])c1ccc(Cl)c2nonc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydrohomopteroic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydrohomopteroic acid; dihydrohomopteroate; dihydrohomopteroic acid",
            "EcoCyc: CPD0-1251",
            "MetaCyc: CPD0-1251",
            "PlantCyc: CPD0-1251"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 13.78,
        "deltagerr": 2.77,
        "formula": "C15H15N6O3",
        "id": "cpd26045",
        "inchikey": "KCMJLKPNBXLNNJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.0,
        "name": "7,8-dihydrohomopteroic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.75;1:16:17.83;1:20:14.17;1:23:4.79",
        "pkb": "1:16:-9.10;1:17:2.64;1:18:-7.75;1:19:-0.01;1:20:-9.35;1:21:3.71",
        "smiles": "Nc1nc(=O)c2c([nH]1)NCC(CCNc1ccc(C(=O)[O-])cc1)=N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydro-10-thiopteroate",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydro-10-thiopteroate; dihydro-10-thiopteroic acid",
            "EcoCyc: CPD0-1252",
            "MetaCyc: CPD0-1252"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -3.87,
        "deltagerr": 2.83,
        "formula": "C14H12N5O3S",
        "id": "cpd26046",
        "inchikey": "DVFLJCBBQOODBA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "dihydro-10-thiopteroate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.46;1:15:17.53;1:16:19.10;1:19:7.63;1:22:4.09",
        "pkb": "1:15:-1.49;1:17:0.74;1:18:-5.00",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CSc1ccc(C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroisopteroate",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroisopteroate; dihydroisopteroic acid",
            "EcoCyc: CPD0-1253",
            "MetaCyc: CPD0-1253",
            "PlantCyc: CPD0-1253"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -2.14,
        "deltagerr": 2.78,
        "formula": "C14H13N6O3",
        "id": "cpd26047",
        "inchikey": "HYJDIDXPICCBQN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0,
        "name": "dihydroisopteroate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:19.55;1:15:17.23;1:17:18.84;1:20:7.63;1:23:4.05",
        "pkb": "1:15:-1.49;1:18:5.63;1:19:-4.90",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(NCc1ccc(C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-methyl-5,6,7,8-tetrahydropteroylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-methyl-5,6,7,8-tetrahydropteroylglutamate; 10-methyl-5,6,7,8-tetrahydropteroylglutamic acid",
            "EcoCyc: CPD0-1255",
            "MetaCyc: CPD0-1255",
            "PlantCyc: CPD0-1255"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -103.72,
        "deltagerr": 3.11,
        "formula": "C20H23N7O6",
        "id": "cpd26048",
        "inchikey": "ZHKQAQKGVKBJPP-YUZLPWPTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.0,
        "name": "10-methyl-5,6,7,8-tetrahydropteroylglutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:17.62;1:24:15.87;1:26:7.82;1:29:4.20;1:32:3.39",
        "pkb": "1:21:-3.18;1:25:0.67;1:27:2.38",
        "smiles": "CN(CC1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxycobalamin",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxocobalamin; hydroxycobalamin; vitamin B12a",
            "EcoCyc: CPD0-1256",
            "MetaCyc: CPD0-1256"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H90CoN13O15P",
        "id": "cpd26049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1346.367,
        "name": "hydroxycobalamin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc2c(cc1C)N1C=N2[Co-3]234([N]5=C6C=C7C(C)(C)[C@H](CCC(=O)N)C(=[N]27)C(=C2[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)OC7[C@H](CO)O[C@H]1C7O)[C@@H](CC(=O)N)[C@H]([C@@]1(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=[N]41)C(=C5[C@@](C)(CC(=O)N)[C@@H]6CCC(=O)N)C)N32)C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-1,3-diaminopropan-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-1,3-diaminopropan-2-ol",
            "EcoCyc: CPD0-1258",
            "MetaCyc: CPD0-1258"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 65.4,
        "deltagerr": 0.71,
        "formula": "C3H12N2O",
        "id": "cpd26050",
        "inchikey": "UYBWIEGTWASWSR-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "DL-1,3-diaminopropan-2-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.55",
        "pkb": "1:4:9.55;1:5:7.80;1:6:-3.00",
        "smiles": "[NH3+]CC(O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-2-aminopropan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-2-aminopropan-1-ol",
            "EcoCyc: CPD0-1260",
            "MetaCyc: CPD0-1260"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 52.38,
        "deltagerr": 0.4,
        "formula": "C3H10NO",
        "id": "cpd26051",
        "inchikey": "BKMMTJMQCTUHRP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.0,
        "name": "DL-2-aminopropan-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.14",
        "pkb": "1:4:9.79;1:5:-2.74",
        "smiles": "CC([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malic acid, 2-thio-",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-mercaptobutanedioate; 2-mercaptosuccinate; 2-mercaptosuccinic acid; 2-sulfanylbutanedioate; 2-thiomalic acid; malic acid, 2-thio-; mercaptosuccinate; mercaptosuccinic acid; thiomalic acid",
            "EcoCyc: CPD0-1262",
            "MetaCyc: CPD0-1262",
            "PlantCyc: CPD0-1262"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -118.76,
        "deltagerr": 0.86,
        "formula": "C4H4O4S",
        "id": "cpd26052",
        "inchikey": "NJRXVEJTAYWCQJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "malic acid, 2-thio-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:5.37;1:7:3.65;1:9:9.74",
        "pkb": "",
        "smiles": "O=C([O-])CC(S)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-dihydroxyisophthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-dihydroxyisophthalate; 4,5-dihydroxyisophthalic acid",
            "EcoCyc: CPD0-1263",
            "MetaCyc: CPD0-1263",
            "PlantCyc: CPD0-1263"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.64,
        "deltagerr": 1.11,
        "formula": "C8H4O6",
        "id": "cpd26053",
        "inchikey": "FBOCZYIJDQZQFE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "4,5-dihydroxyisophthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.69;1:10:14.66;1:11:4.17;1:13:2.31",
        "pkb": "1:9:-6.39;1:10:-6.72",
        "smiles": "O=C([O-])c1cc(O)c(O)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isophthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: isophthalate; isophthalic acid; m-benzene-1,3-dicarboxylic acid",
            "CornCyc: CPD0-1267",
            "EcoCyc: CPD0-1267",
            "MetaCyc: CPD0-1267",
            "PlantCyc: CPD0-1267",
            "SoyCyc: CPD0-1267"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -92.15,
        "deltagerr": 0.66,
        "formula": "C8H4O4",
        "id": "cpd26054",
        "inchikey": "QQVIHTHCMHWDBS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "isophthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.55;1:11:4.37",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-benzenedicarboxylic acid, 4-bromo",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-benzenedicarboxylic acid, 4-bromo; 4-bromoisophthalate; 4-bromoisophthalic acid",
            "EcoCyc: CPD0-1269",
            "MetaCyc: CPD0-1269",
            "PlantCyc: CPD0-1269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.7,
        "deltagerr": 1.73,
        "formula": "C8H9BrO4",
        "id": "cpd26055",
        "inchikey": "ZFQIFTVNBILHJT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.0,
        "name": "1,3-benzenedicarboxylic acid, 4-bromo",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.82;1:11:13.90;1:12:11.19;1:13:13.27",
        "pkb": "1:10:-4.16;1:11:-4.16;1:12:-4.23;1:13:-4.23",
        "smiles": "OC(O)c1ccc(Br)c(C(O)O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chelidamate",
        "abstract_compound": null,
        "aliases": [
            "Name: chelidamate; chelidamic acid",
            "EcoCyc: CPD0-1271",
            "MetaCyc: CPD0-1271",
            "PlantCyc: CPD0-1271"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -143.74,
        "deltagerr": 0.69,
        "formula": "C7H3NO5",
        "id": "cpd26056",
        "inchikey": "XTLJJHGQACAZMS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "chelidamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.70;1:10:3.73;1:12:4.51",
        "pkb": "1:9:-7.43",
        "smiles": "O=C([O-])c1cc(=O)cc(C(=O)[O-])[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dihydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dihydroxybenzoate; 3,5-dihydroxybenzoic acid; 5-carboxyresorcinol",
            "EcoCyc: CPD0-1274",
            "MetaCyc: CPD0-1274",
            "PlantCyc: CPD0-1274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.66,
        "deltagerr": 1.02,
        "formula": "C7H5O4",
        "id": "cpd26057",
        "inchikey": "UYEMGAFJOZZIFP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "3,5-dihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.29;1:9:10.74;1:10:3.61",
        "pkb": "1:8:-5.71;1:9:-5.71",
        "smiles": "O=C([O-])c1cc(O)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-amino-1,3-cyclohexanedicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-amino-1,3-cyclohexanedicarboxylic acid; cyclogutamate",
            "EcoCyc: CPD0-1276",
            "MetaCyc: CPD0-1276"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.19,
        "deltagerr": 1.79,
        "formula": "C8H12NO4",
        "id": "cpd26058",
        "inchikey": "FOJYRYZUTAPBAJ-SVGQVSJJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "1-amino-1,3-cyclohexanedicarboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.34;1:12:2.01",
        "pkb": "1:9:9.83",
        "smiles": "[NH3+][C@]1(C(=O)[O-])CCC[C@@H](C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "polymyxin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: polymyxin B1",
            "EcoCyc: CPD0-1277",
            "MetaCyc: CPD0-1277"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -356.85,
        "deltagerr": 7.75,
        "formula": "C56H103N16O13",
        "id": "cpd26059",
        "inchikey": "WQVJHHACXVLGBL-GOVYWFKWSA-S",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1202.0,
        "name": "polymyxin B1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:67:12.50;1:71:11.57;1:72:12.04",
        "pkb": "1:57:9.24;1:58:8.84;1:59:9.54;1:60:10.23;1:61:9.84",
        "smiles": "CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetraacyldisaccharide-4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetraacyldisaccharide 4-phosphate; tetraacyldisaccharide-4-phosphate",
            "BrachyCyc: CPD0-1280",
            "EcoCyc: CPD0-1280",
            "MetaCyc: CPD0-1280"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 532.82,
        "deltagerr": 4.43,
        "formula": "C68H127N2O20P",
        "id": "cpd26060",
        "inchikey": "IGOWJNMPZZWOER-MIQULRCFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1324.0,
        "name": "tetraacyldisaccharide-4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:69:12.89;1:70:12.26;1:71:14.48;1:75:15.15;1:80:13.43;1:81:11.52;1:83:0.75;1:84:5.78",
        "pkb": "1:71:-2.98;1:75:-2.80;1:80:-3.65;1:81:-4.23",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)C(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid IVB",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid IVB",
            "EcoCyc: CPD0-1281",
            "MetaCyc: CPD0-1281"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 604.58,
        "deltagerr": 5.8,
        "formula": "C84H156N2O24P2",
        "id": "cpd26061",
        "inchikey": "AAVXLHPJFCDXQA-HWRCWJQOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1614.0,
        "name": "lipid IVB",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:85:11.98;1:86:12.49;1:87:14.60;1:96:13.18;1:98:0.61;1:99:5.65;1:101:1.31;1:102:6.37",
        "pkb": "1:87:-2.98;1:96:-3.65",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R. sphaeroides lipid A",
        "abstract_compound": null,
        "aliases": [
            "Name: R. sphaeroides lipid A; lipid A (R. sphaeroides)",
            "EcoCyc: CPD0-1284",
            "MetaCyc: CPD0-1284"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -735.87,
        "deltagerr": 5.53,
        "formula": "C74H135N2O21P",
        "id": "cpd26062",
        "inchikey": "NDMUIAKXXDDRBY-NTMQKSBJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1500.0,
        "name": "R. sphaeroides lipid A",
        "notes": [
            "GC"
        ],
        "pka": "1:75:12.90;1:76:12.28;1:77:14.48;1:80:15.15;1:86:13.43;1:87:11.53;1:88:0.75;1:90:5.78",
        "pkb": "1:77:-2.98;1:80:-2.80;1:86:-3.65;1:87:-4.23",
        "smiles": "CCCCCCCC/C=C\\CCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-rhamnitol-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-rhamnitol 1-phosphate; L-rhamnitol-1-phosphate",
            "EcoCyc: CPD0-1286",
            "MetaCyc: CPD0-1286"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -264.64,
        "deltagerr": 0.36,
        "formula": "C6H13O8P",
        "id": "cpd26063",
        "inchikey": "ZCDHQTZAGLCRPK-BXKVDMCESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "L-rhamnitol-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.75;1:8:13.68;1:9:15.62;1:10:12.70;1:11:1.49;1:13:6.52",
        "pkb": "1:7:-3.05;1:8:-3.54;1:9:-3.60;1:10:-3.64",
        "smiles": "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-hydroxyquinoline-5-sulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxyquinoline-5-sulfonic acid",
            "EcoCyc: CPD0-1288",
            "MetaCyc: CPD0-1288"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.35,
        "deltagerr": 1.93,
        "formula": "C9H6NO4S",
        "id": "cpd26064",
        "inchikey": "LGDFHDKSYGVKDC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.0,
        "name": "8-hydroxyquinoline-5-sulfonic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.45;1:12:-3.98",
        "pkb": "1:10:3.55;1:11:-5.71",
        "smiles": "O=S(=O)([O-])c1ccc(O)c2ncccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactopyranoside, 1-methylethyl",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactopyranoside, 1-methylethyl; isopropyl beta-D-galactopyranoside",
            "BrachyCyc: CPD0-1293",
            "EcoCyc: CPD0-1293",
            "MetaCyc: CPD0-1293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.22,
        "deltagerr": 0.49,
        "formula": "C9H18O6",
        "id": "cpd26065",
        "inchikey": "UOEFDXYUEPHESS-QMGXLNLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "beta-D-galactopyranoside, 1-methylethyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.03;1:11:13.20;1:12:14.42;1:13:12.21",
        "pkb": "1:10:-2.98;1:11:-3.65;1:12:-3.68;1:13:-3.95;1:14:-4.07;1:15:-4.94",
        "smiles": "CC(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1/2,5,6)-2-(3-azibutylthio)-5,6-epoxy-3-cyclohexen-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1/2,5,6)-2-(3-azibutylthio)-5,6-epoxy-3-cyclohexen-1-ol",
            "EcoCyc: CPD0-1294",
            "MetaCyc: CPD0-1294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.37,
        "deltagerr": 3.95,
        "formula": "C10H14N2O2S",
        "id": "cpd26066",
        "inchikey": "YQXRPUYJCCCKEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "(1/2,5,6)-2-(3-azibutylthio)-5,6-epoxy-3-cyclohexen-1-ol",
        "notes": [
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            "EQ"
        ],
        "pka": "1:13:13.49",
        "pkb": "1:11:-4.66;1:13:-3.46;1:14:-4.04",
        "smiles": "CC1(CCSC2C=CC3OC3C2O)N=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide",
            "EcoCyc: CPD0-1296",
            "MetaCyc: CPD0-1296"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H18N3",
        "id": "cpd26067",
        "inchikey": "LMDZBCPBFSXMTL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:3.15;1:10:-4.84;1:11:9.28",
        "smiles": "CCN=C=NCCC[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-2-fluoro-beta-D-galactopyranosyl fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-2-fluoro-beta-D-galactopyranosyl fluoride; 2-deoxy-2-fluoro-beta-D-galactose",
            "BrachyCyc: CPD0-1297",
            "EcoCyc: CPD0-1297",
            "MetaCyc: CPD0-1297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11FO5",
        "id": "cpd26068",
        "inchikey": "ZCXUVYAZINUVJD-VFUOTHLCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "2-deoxy-2-fluoro-beta-D-galactopyranosyl fluoride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.80;1:9:13.97;1:10:12.62;1:11:11.02",
        "pkb": "1:8:-2.98;1:9:-3.65;1:10:-3.81;1:11:-4.53;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminogalactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminogalactopyranose",
            "BrachyCyc: CPD0-1299",
            "EcoCyc: CPD0-1299",
            "MetaCyc: CPD0-1299"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.45,
        "deltagerr": 0.43,
        "formula": "C6H14NO5",
        "id": "cpd26069",
        "inchikey": "WCWOEQFAYSXBRK-FPRJBGLDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "2-aminogalactopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.06;1:9:13.34;1:10:14.45;1:11:12.46",
        "pkb": "1:7:7.39;1:8:-2.98;1:9:-3.65;1:10:-3.66;1:11:-3.77;1:12:-5.99",
        "smiles": "[NH3+][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-anhydro-2-deoxy-D-lyxo-hex-1-enitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-anhydro-2-deoxy-D-lyxo-hex-1-enitol; D-galactal; arabino-hex-5-enitol, 2,6-anhydro-5-deoxy-",
            "BrachyCyc: CPD0-1300",
            "EcoCyc: CPD0-1300",
            "MetaCyc: CPD0-1300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.86,
        "deltagerr": 0.77,
        "formula": "C6H10O4",
        "id": "cpd26070",
        "inchikey": "YVECGMZCTULTIS-HSUXUTPPSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "1,5-anhydro-2-deoxy-D-lyxo-hex-1-enitol",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:7:14.95;1:8:14.33;1:9:12.96",
        "pkb": "1:7:-2.99;1:8:-3.39;1:9:-3.64;1:10:-4.77",
        "smiles": "OC[C@H]1OC=C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl-1-thio-beta-D-galactopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl-1-thio-beta-D-galactopyranoside",
            "EcoCyc: CPD0-1302",
            "MetaCyc: CPD0-1302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.11,
        "deltagerr": 1.2,
        "formula": "C12H16O5S",
        "id": "cpd26071",
        "inchikey": "OVLYAISOYPJBLU-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "phenyl-1-thio-beta-D-galactopyranoside",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.06;1:14:13.35;1:15:14.45;1:16:12.47",
        "pkb": "1:13:-2.98;1:14:-3.65;1:15:-3.66;1:16:-3.76;1:17:-4.29",
        "smiles": "OCC1OC(Sc2ccccc2)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-nitrophenol beta-thiogalactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: o-nitrophenol beta-thiogalactoside",
            "EcoCyc: CPD0-1303",
            "MetaCyc: CPD0-1303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO7S",
        "id": "cpd26072",
        "inchikey": "SZAOZNVCHHBUDZ-NBIDRCSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.0,
        "name": "o-nitrophenol beta-thiogalactoside",
        "notes": [
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        "pka": "1:14:15.06;1:15:13.34;1:16:14.45;1:17:12.46",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.66;1:17:-3.77;1:20:-4.29",
        "smiles": "O=[N+]([O-])c1ccccc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactopyranosyl trimethylammonium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactopyranosyl trimethylammonium bromide",
            "EcoCyc: CPD0-1304",
            "MetaCyc: CPD0-1304"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -126.33,
        "deltagerr": 2.46,
        "formula": "C9H20NO5",
        "id": "cpd26073",
        "inchikey": "XJJVSXNWONDQRZ-QMGXLNLGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "beta-D-galactopyranosyl trimethylammonium bromide",
        "notes": [
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        "pka": "1:11:14.97;1:12:13.04;1:13:14.35;1:14:11.40",
        "pkb": "1:11:-2.98;1:12:-3.66;1:13:-3.73;1:14:-4.36;1:15:-4.54",
        "smiles": "C[N+](C)(C)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "conduritol C cis-epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: conduritol C cis-epoxide",
            "EcoCyc: CPD0-1305",
            "MetaCyc: CPD0-1305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.64,
        "deltagerr": 2.58,
        "formula": "C6H10O5",
        "id": "cpd26074",
        "inchikey": "ZHMWOVGZCINIHW-DZBLYZJGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "conduritol C cis-epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.17;1:8:14.11;1:9:12.46;1:10:13.18",
        "pkb": "1:7:-3.65;1:8:-3.65;1:9:-3.65;1:10:-3.65;1:11:-4.24",
        "smiles": "OC1C(O)C(O)[C@@H](O)C2OC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-decadienoyl-N-acetylcysteamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-decadienoyl-N-acetylcysteamine; 3-decynethioic acid, S-(2-(acetylamino)ethyl) ester; 3-decynoyl-N-acetylcysteamine; N-acetyl-N-(2-sulfanylethyl)-3-decynamide",
            "EcoCyc: CPD0-1306",
            "MetaCyc: CPD0-1306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.42,
        "deltagerr": 4.9,
        "formula": "C14H23NO2S",
        "id": "cpd26075",
        "inchikey": "CURZPLQTHZPEBP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "2,3-decadienoyl-N-acetylcysteamine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.06",
        "pkb": "1:16:-6.65",
        "smiles": "CCCCCCC#CCC(=O)N(CCS)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetylpropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetylpropane; 3-methyl-2-butanone; isopropyl methyl ketone",
            "EcoCyc: CPD0-1307",
            "MetaCyc: CPD0-1307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.02,
        "deltagerr": 0.48,
        "formula": "C5H10O",
        "id": "cpd26076",
        "inchikey": "SYBYTAAJFKOIEJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "2-acetylpropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.55",
        "pkb": "1:6:-7.33",
        "smiles": "CC(=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4-sulfophenyl)mercury",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-sulfophenyl)mercury; 4-mercuriphenylsulfonate; PMBS; p-mercuribenzenesulfonic acid",
            "EcoCyc: CPD0-1309",
            "MetaCyc: CPD0-1309"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4HgO3S",
        "id": "cpd26077",
        "inchikey": "KQAOIKIZSJJTII-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "(4-sulfophenyl)mercury",
        "notes": [
            "GC"
        ],
        "pka": "1:9:-2.48",
        "pkb": "",
        "smiles": "O=S(=O)([O-])c1ccc([Hg])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-keto-4-hydroxybutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-keto-4-hydroxybutanoate; 2-keto-4-hydroxybutyrate",
            "EcoCyc: CPD0-1310",
            "MetaCyc: CPD0-1310"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.32,
        "deltagerr": 0.21,
        "formula": "C4H5O4",
        "id": "cpd26078",
        "inchikey": "PUWWONYMIXRVQF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "2-keto-4-hydroxybutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.83;1:7:2.91",
        "pkb": "1:5:-2.45;1:6:-9.70",
        "smiles": "O=C([O-])C(=O)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-fluoropyrimidin-2-one-ribonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-fluoropyrimidin-2-one-ribonucleoside",
            "AraCyc: CPD0-1311",
            "EcoCyc: CPD0-1311",
            "MetaCyc: CPD0-1311",
            "PlantCyc: CPD0-1311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.23,
        "deltagerr": 1.28,
        "formula": "C9H11FN2O5",
        "id": "cpd26079",
        "inchikey": "BISROEGZKWHITE-WCTZXXKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "5-fluoropyrimidin-2-one-ribonucleoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.79;1:14:13.93;1:15:12.55",
        "pkb": "1:11:-3.96;1:13:-2.98;1:14:-3.66;1:15:-3.79;1:17:-5.43",
        "smiles": "O=c1ncc(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrimidin-2-one-ribonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pyrimidin-2-one-ribonucleoside",
            "AraCyc: CPD0-1312",
            "EcoCyc: CPD0-1312",
            "MetaCyc: CPD0-1312",
            "PlantCyc: CPD0-1312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.15,
        "deltagerr": 0.92,
        "formula": "C9H12N2O5",
        "id": "cpd26080",
        "inchikey": "RPQZTTQVRYEKCR-WCTZXXKLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "pyrimidin-2-one-ribonucleoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.79;1:13:13.93;1:14:12.55",
        "pkb": "1:10:0.30;1:12:-2.98;1:13:-3.66;1:14:-3.79;1:16:-5.19",
        "smiles": "O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uridine-5'-diphosphate bromoacetol",
        "abstract_compound": null,
        "aliases": [
            "Name: uridine-5'-diphosphate bromoacetol",
            "EcoCyc: CPD0-1314",
            "MetaCyc: CPD0-1314",
            "PlantCyc: CPD0-1314",
            "SoyCyc: CPD0-1314"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15BrN2O13P2",
        "id": "cpd26081",
        "inchikey": "KUNNVLZBOWEQIC-QCNRFFRDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "uridine-5'-diphosphate bromoacetol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:16.03;1:14:9.70;1:18:14.07;1:19:12.62;1:22:1.84;1:24:3.25",
        "pkb": "1:18:-3.66;1:19:-3.79;1:27:-4.33",
        "smiles": "O=C(CBr)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uridine-5'-diphosphate chloroacetol",
        "abstract_compound": null,
        "aliases": [
            "Name: uridine-5'-diphosphate chloroacetol",
            "EcoCyc: CPD0-1315",
            "MetaCyc: CPD0-1315",
            "PlantCyc: CPD0-1315",
            "SoyCyc: CPD0-1315"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -468.1,
        "deltagerr": 1.31,
        "formula": "C12H15ClN2O13P2",
        "id": "cpd26082",
        "inchikey": "RTOKQNPULGAVTE-QCNRFFRDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "uridine-5'-diphosphate chloroacetol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.45;1:14:9.70;1:18:14.06;1:19:12.62;1:22:1.84;1:24:3.25",
        "pkb": "1:18:-3.66;1:19:-3.79;1:27:-4.33",
        "smiles": "O=C(CCl)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-fluoro-xylulose",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-fluoro-xylulose",
            "EcoCyc: CPD0-1316",
            "MetaCyc: CPD0-1316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9FO4",
        "id": "cpd26083",
        "inchikey": "DZPAPJMTQBXJAM-WUJLRWPWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "5-fluoro-xylulose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.20;1:8:13.59;1:10:12.19",
        "pkb": "1:7:-3.33;1:8:-3.69;1:9:-8.53;1:10:-3.99",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "an unknown C3 fragment",
        "abstract_compound": null,
        "aliases": [
            "Name: an unknown C3 fragment",
            "EcoCyc: CPD0-1317",
            "MetaCyc: CPD0-1317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "an unknown C3 fragment",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-deoxyuridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-deoxyuridine",
            "EcoCyc: CPD0-1319",
            "MetaCyc: CPD0-1319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.23,
        "deltagerr": 0.99,
        "formula": "C9H12N2O5",
        "id": "cpd26085",
        "inchikey": "WUBAOANSQGKRHF-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.0,
        "name": "5'-deoxyuridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.70;1:13:14.13;1:14:12.66",
        "pkb": "1:12:-5.40;1:13:-3.63;1:14:-3.79;1:16:-4.27",
        "smiles": "C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-azido-5-deoxyuridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-azido-5-deoxyuridine",
            "EcoCyc: CPD0-1320",
            "MetaCyc: CPD0-1320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N5O5",
        "id": "cpd26086",
        "inchikey": "ZXEWVLLJHQSJOW-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.0,
        "name": "5'-azido-5-deoxyuridine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.70;1:16:14.10;1:17:12.64",
        "pkb": "1:15:-5.40;1:16:-3.66;1:17:-3.79;1:19:-4.28",
        "smiles": "[N-]=[N+]=NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-iodo-5'-deoxyuridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-iodo-5'-deoxyuridine",
            "EcoCyc: CPD0-1321",
            "MetaCyc: CPD0-1321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11IN2O5",
        "id": "cpd26087",
        "inchikey": "NEMNIUYGXIQPPK-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "5'-iodo-5'-deoxyuridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:9.85;1:14:14.10;1:15:12.64",
        "pkb": "1:13:-5.40;1:14:-3.64;1:15:-3.79;1:17:-4.28",
        "smiles": "O=c1ccn([C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-amino-5'-deoxyuridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-amino-5'-deoxyuridine",
            "EcoCyc: CPD0-1322",
            "MetaCyc: CPD0-1322"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -7.21,
        "deltagerr": 1.01,
        "formula": "C9H14N3O5",
        "id": "cpd26088",
        "inchikey": "DJYTWLADTBMTBF-XVFCMESISA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "5'-amino-5'-deoxyuridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.75;1:14:14.09;1:15:12.64",
        "pkb": "1:10:8.75;1:13:-5.26;1:14:-3.65;1:15:-3.79;1:17:-6.08",
        "smiles": "[NH3+]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P1-uridyl-P2-phenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: P1-uridyl-P2-phenyl diphosphate",
            "EcoCyc: CPD0-1324",
            "MetaCyc: CPD0-1324",
            "PlantCyc: CPD0-1324",
            "SoyCyc: CPD0-1324"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -554.17,
        "deltagerr": 2.08,
        "formula": "C15H16N2O12P2",
        "id": "cpd26089",
        "inchikey": "ZHUWBKDWWGKIEN-FMKGYKFTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.0,
        "name": "P1-uridyl-P2-phenyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.70;1:19:14.07;1:20:12.62;1:22:3.12;1:24:1.63",
        "pkb": "1:18:-5.40;1:19:-3.66;1:20:-3.79;1:27:-4.29",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P1-uridyl-P2-methyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: P1-uridyl-P2-methyl diphosphate",
            "EcoCyc: CPD0-1325",
            "MetaCyc: CPD0-1325",
            "PlantCyc: CPD0-1325",
            "SoyCyc: CPD0-1325"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -444.19,
        "deltagerr": 1.14,
        "formula": "C10H14N2O12P2",
        "id": "cpd26090",
        "inchikey": "QEXWQSCECHIMQL-ZOQUXTDFSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "P1-uridyl-P2-methyl diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.70;1:14:14.07;1:15:12.62;1:17:3.30;1:19:1.88",
        "pkb": "1:13:-5.40;1:14:-3.66;1:15:-3.79;1:23:-4.29",
        "smiles": "COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-(bromoacetamido)phenyl uridyl pyrophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: p-(bromoacetamido)phenyl uridyl pyrophosphate",
            "EcoCyc: CPD0-1326",
            "MetaCyc: CPD0-1326",
            "PlantCyc: CPD0-1326",
            "SoyCyc: CPD0-1326"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18BrN3O13P2",
        "id": "cpd26091",
        "inchikey": "RQKFRKXXIQLRRR-RAEVTNRLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.0,
        "name": "p-(bromoacetamido)phenyl uridyl pyrophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.33;1:20:9.70;1:24:13.74;1:25:12.61;1:28:3.12;1:30:1.63",
        "pkb": "1:24:-3.66;1:25:-3.79;1:32:-4.33",
        "smiles": "O=C(CBr)Nc1ccc(OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MurNAc(alpha-methyl)-L-Ala-D-Glu",
        "abstract_compound": null,
        "aliases": [
            "Name: MurNAc(alpha-methyl)-L-Ala-D-Glu; N-acetylmuramate(alpha-methyl)-L-alanyl-D-glutamate",
            "EcoCyc: CPD0-1328",
            "MetaCyc: CPD0-1328"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -99.26,
        "deltagerr": 1.57,
        "formula": "C20H31N3O12",
        "id": "cpd26092",
        "inchikey": "BIKQFKLJXJNHSA-WBSVRSHBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "MurNAc(alpha-methyl)-L-Ala-D-Glu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:11.86;1:22:12.38;1:23:13.65;1:24:14.73;1:26:4.15;1:28:13.04;1:32:3.37",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "MurNAc(beta-methyl)-L-Ala-D-Glu",
        "abstract_compound": null,
        "aliases": [
            "Name: MurNAc(beta-methyl)-L-Ala-D-Glu; N-acetylmuramate(beta-methyl)-L-alanyl-D-glutamate",
            "EcoCyc: CPD0-1329",
            "MetaCyc: CPD0-1329"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -399.1,
        "deltagerr": 2.65,
        "formula": "C20H31N3O12",
        "id": "cpd26093",
        "inchikey": "BIKQFKLJXJNHSA-YOHKQWGNSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "MurNAc(beta-methyl)-L-Ala-D-Glu",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.86;1:22:12.38;1:23:13.65;1:24:14.73;1:26:4.15;1:28:13.04;1:32:3.37",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phospho-N-acetylmuramoyl-L-alanyl-D-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phospho-N-acetylmuramoyl-L-alanyl-D-glutamate; P1-MurNAc-L-Ala-D-Glu",
            "EcoCyc: CPD0-1330",
            "MetaCyc: CPD0-1330"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -626.25,
        "deltagerr": 2.54,
        "formula": "C19H28N3O15P",
        "id": "cpd26094",
        "inchikey": "SDYMUBKMNQXUQU-QEOQFQMNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.0,
        "name": "1-phospho-N-acetylmuramoyl-L-alanyl-D-glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:11.86;1:21:12.39;1:22:13.69;1:25:4.15;1:27:13.06;1:31:3.37;1:32:1.17;1:34:6.24",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "DDP-N-acetylmuramoyl-L-alanyl-D-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: DDP-N-acetylmuramoyl-L-alanyl-D-glutamate",
            "EcoCyc: CPD0-1331",
            "MetaCyc: CPD0-1331"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -553.88,
        "deltagerr": 2.24,
        "formula": "C28H41N5O23P2",
        "id": "cpd26095",
        "inchikey": "IJISLPJICCLYTM-OXCXEUTISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.0,
        "name": "DDP-N-acetylmuramoyl-L-alanyl-D-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:11.99;1:30:12.47;1:31:13.58;1:32:11.43;1:37:4.19;1:45:3.54;1:48:2.97;1:50:1.73",
        "pkb": "",
        "smiles": "CC(=O)NC1[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(N3CCC(=O)NC3=O)[C@@H](O)C2O)O[C@H](CO)C(O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanediote",
        "abstract_compound": null,
        "aliases": [
            "Name: DDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate; DDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanediote",
            "EcoCyc: CPD0-1333",
            "MetaCyc: CPD0-1333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26096",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanediote",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-cyano-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-nitrilo-L-alanine; amino(cyano)acetate; beta-cyano-L-alanine",
            "EcoCyc: CPD0-1336",
            "MetaCyc: CPD0-1336",
            "PlantCyc: CPD0-1336",
            "SoyCyc: CPD0-1336"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.48,
        "deltagerr": 4.94,
        "formula": "C3H3N2O2",
        "id": "cpd26097",
        "inchikey": "RQMFZXWHCJWDQQ-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "beta-cyano-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:18.08;1:7:0.05",
        "pkb": "1:5:5.82",
        "smiles": "N#C[C@H](N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydro-UDP-MurNAc",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydro-UDP-MurNAc; dihydro-UDP-N-acetylmuramate; dihydro-UDP-N-acetylmuramic acid",
            "EcoCyc: CPD0-1337",
            "MetaCyc: CPD0-1337"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -521.14,
        "deltagerr": 1.81,
        "formula": "C20H30N3O19P2",
        "id": "cpd26098",
        "inchikey": "XWNXAZKOWITICB-MQTLHLSBSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 681.0,
        "name": "dihydro-UDP-MurNAc",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:21:12.16;1:22:11.49;1:27:13.24;1:28:14.13;1:29:12.68;1:31:3.80;1:34:3.06;1:36:1.73",
        "pkb": "1:27:-3.66;1:28:-3.64;1:29:-3.78",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3CCC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-anomer of UDP-N-acetylmuramate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-beta-D-muramate; beta-anomer of UDP-N-acetylmuramate",
            "EcoCyc: CPD0-1338",
            "MetaCyc: CPD0-1338"
        ],
        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 1.48,
        "formula": "C20H28N3O19P2",
        "id": "cpd26099",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 679.0,
        "name": "beta-anomer of UDP-N-acetylmuramate",
        "notes": [
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            "EQU"
        ],
        "pka": "1:21:12.06;1:22:9.70;1:27:13.22;1:28:14.12;1:29:12.64;1:31:3.80;1:34:3.06;1:36:1.73",
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        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-mercaptodeoxyuridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-mercaptodeoxyuridine",
            "EcoCyc: CPD0-1342",
            "MetaCyc: CPD0-1342"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -129.49,
        "deltagerr": 3.35,
        "formula": "C9H11N2O5S",
        "id": "cpd26100",
        "inchikey": "NYTIUBZWEKOZRY-HBPOCXIASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "5-mercaptodeoxyuridine",
        "notes": [
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        ],
        "pka": "1:10:9.79;1:12:14.79;1:13:13.91;1:17:6.69",
        "pkb": "1:12:-2.98;1:13:-3.24;1:14:-6.14;1:16:-4.30",
        "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-bromo-dCTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-bromo-dCTP",
            "EcoCyc: CPD0-1343",
            "MetaCyc: CPD0-1343"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12BrN3O13P3",
        "id": "cpd26101",
        "inchikey": "UYPHYZSNRPGPAN-RRKCRQDMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.0,
        "name": "5-bromo-dCTP",
        "notes": [
            "GC"
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        "pka": "1:11:18.85;1:14:13.99;1:16:2.37;1:17:7.42;1:19:2.93;1:21:0.89",
        "pkb": "1:12:3.47;1:14:-3.24;1:24:-4.77",
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-iodo-dCTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-iodo-2'-deoxycytidine-5'-triphosphate; 5-iodo-dCTP; 5-iododeoxycytidine triphosphate; 5-iododeoxycytidine-5'-triphosphate",
            "EcoCyc: CPD0-1344",
            "MetaCyc: CPD0-1344"
        ],
        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 1.59,
        "formula": "C9H12IN3O13P3",
        "id": "cpd26102",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 593.0,
        "name": "5-iodo-dCTP",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:11:18.86;1:14:13.99;1:16:2.38;1:17:7.42;1:19:2.94;1:21:0.89",
        "pkb": "1:12:3.48;1:14:-3.24;1:24:-4.77",
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)cc1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxymethyl-dCDP",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxymethyl-dCDP",
            "EcoCyc: CPD0-1345",
            "MetaCyc: CPD0-1345"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 1.06,
        "formula": "C10H15N3O11P2",
        "id": "cpd26103",
        "inchikey": "RQKDPSTWKKMBPM-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.0,
        "name": "hydroxymethyl-dCDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.21;1:14:15.02;1:15:13.95;1:18:7.42;1:19:1.74;1:21:3.12",
        "pkb": "1:12:4.17;1:14:-2.81;1:15:-3.24;1:23:-4.78",
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2)cc1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxymethyl-dCTP",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1346; hydroxymethyl-dCTP",
            "EcoCyc: CPD0-1346",
            "MetaCyc: CPD0-1346"
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        "charge": -3,
        "comprised_of": null,
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        "inchikey": "RLHFVRMIEVOHOR-FXQIFTODSA-K",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "hydroxymethyl-dCTP",
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        "pka": "1:11:9.59;1:13:15.12;1:14:13.97;1:17:2.53;1:18:7.42;1:21:3.30;1:23:0.90",
        "pkb": "1:13:-2.85;1:14:-3.24;1:25:-4.31",
        "smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)cc1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-threonine amide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-threonine amide",
            "EcoCyc: CPD0-1351",
            "MetaCyc: CPD0-1351"
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        "charge": 1,
        "comprised_of": null,
        "deltag": -81.9,
        "deltagerr": 0.65,
        "formula": "C4H11N2O2",
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        "inchikey": "PZUOEYPTQJILHP-GBXIJSLDSA-O",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "L-threonine amide",
        "notes": [
            "GC"
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        "pka": "1:6:16.41;1:7:14.69",
        "pkb": "1:5:7.93;1:7:-2.93;1:8:-5.33",
        "smiles": "C[C@@H](O)[C@H]([NH3+])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TTTPP",
        "abstract_compound": null,
        "aliases": [
            "Name: TTTPP; diphosphoric acid, mono(2-(3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-2,3-dihydro-4-methyl-2-thioxo-5-thiazolyl)ethyl) ester; thiamin thiothiazolone diphosphate; thiamine thiothiazolone diphosphate; thiamine thiothiazolone pyrophosphate",
            "EcoCyc: CPD0-1352",
            "MetaCyc: CPD0-1352"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N4O7P2S2",
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        "inchikey": "SYRCOKXTJAASDE-UHFFFAOYSA-L",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "TTTPP",
        "notes": [
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        "pka": "1:17:0.80;1:18:7.65;1:20:3.22",
        "pkb": "1:14:7.03;1:15:-0.53",
        "smiles": "Cc1nc(N)c(Cn2c(C)c(CCOP(=O)([O-])OP(=O)([O-])[O-])sc2=S)c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fluoropyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-fluoropyruvate; fluoropyruvate",
            "EcoCyc: CPD0-1353",
            "MetaCyc: CPD0-1353"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2FO3",
        "id": "cpd26107",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 106.0,
        "name": "fluoropyruvate",
        "notes": [
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        "pka": "1:1:16.55;1:6:2.48",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydro-TPP",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydro-TPP; tetrahydrothiamin pyrophosphate; tetrahydrothiamine diphosphate",
            "EcoCyc: CPD0-1354",
            "MetaCyc: CPD0-1354",
            "PlantCyc: CPD0-1354"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 2.02,
        "formula": "C12H20N4O7P2S",
        "id": "cpd26108",
        "inchikey": "QMLRZDVHAMEWFV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "tetrahydro-TPP",
        "notes": [
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        "pka": "1:17:7.46;1:18:1.78;1:20:3.21",
        "pkb": "1:14:6.28;1:15:-3.29;1:16:4.93",
        "smiles": "Cc1ncc(CN2CSC(CCOP(=O)([O-])OP(=O)([O-])O)C2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-farnesyl thiopyrophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-farnesyl thiopyrophosphate",
            "EcoCyc: CPD0-1356",
            "MetaCyc: CPD0-1356"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -325.23,
        "deltagerr": 1.75,
        "formula": "C15H26O6P2S",
        "id": "cpd26109",
        "inchikey": "MYMLCRQRXFRQGP-YFVJMOTDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "(S)-farnesyl thiopyrophosphate",
        "notes": [
            "GC"
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        "pka": "1:16:2.03;1:18:7.54;1:20:3.41",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CSP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-iodo-L-isoleucine-NHSO2-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iodo-L-isoleucine-NHSO2-AMP",
            "EcoCyc: CPD0-1357",
            "MetaCyc: CPD0-1357"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H23IN6O10PS",
        "id": "cpd26110",
        "inchikey": "JEKWBXPDIVBJHT-AESUEXMWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.0,
        "name": "2-iodo-L-isoleucine-NHSO2-AMP",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.54;1:22:1.80;1:24:13.98;1:25:12.46;1:28:-0.22",
        "pkb": "1:18:-6.38;1:19:4.92;1:20:-7.46;1:21:-1.12;1:24:-3.67;1:25:-3.85",
        "smiles": "CC[C@H](C)C(I)C(=O)[N-]S(=O)(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetate; 4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetic acid",
            "EcoCyc: CPD0-1360",
            "MetaCyc: CPD0-1360"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10.76,
        "deltagerr": 2.18,
        "formula": "C14H9I2O4",
        "id": "cpd26111",
        "inchikey": "KKJBNMLZBHFYAE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.0,
        "name": "4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.67;1:18:2.37",
        "pkb": "1:17:-5.91;1:20:-3.73",
        "smiles": "O=C([O-])Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-IAEDANS",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-IAEDANS; 5-((2-iodoacetamido)ethyl)-1-aminonapthalene sulfate",
            "EcoCyc: CPD0-1363",
            "MetaCyc: CPD0-1363"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14IN2O4S",
        "id": "cpd26112",
        "inchikey": "ZMERMCRYYFRELX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "1,5-IAEDANS",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.12;1:21:-1.64",
        "pkb": "1:16:3.79;1:18:-4.47",
        "smiles": "O=C(CI)NCCNc1cccc2c(S(=O)(=O)[O-])cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-pyridinecarboxaldehyde adenine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-pyridinecarboxaldehyde adenine dinucleotide",
            "EcoCyc: CPD0-1364",
            "MetaCyc: CPD0-1364",
            "PlantCyc: CPD0-1364"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -514.06,
        "deltagerr": 4.21,
        "formula": "C21H26N6O14P2",
        "id": "cpd26113",
        "inchikey": "NRKZYQNTPCVMPW-PLEFRAQWSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "3-pyridinecarboxaldehyde adenine dinucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:30:14.00;1:31:12.90;1:32:12.28;1:34:-1.05;1:36:-7.46",
        "pkb": "1:23:4.93;1:24:2.28;1:25:1.85;1:30:-3.67;1:31:-3.78;1:32:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CCC(C=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-3-(3-methyl-2-butenyl)naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-(3-methyl-2-butenyl)naphthoquinone; Lepachol acetate; Vitamin MK 1; menaquinone-1",
            "EcoCyc: CPD0-1367",
            "MetaCyc: CPD0-1367",
            "PlantCyc: CPD0-1367",
            "SoyCyc: CPD0-1367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.83,
        "deltagerr": 2.25,
        "formula": "C16H16O2",
        "id": "cpd26114",
        "inchikey": "ABSPRNADVQNDOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "2-methyl-3-(3-methyl-2-butenyl)naphthoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-7.22;1:18:-9.16",
        "smiles": "CC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate",
            "EcoCyc: CPD0-1370",
            "MetaCyc: CPD0-1370"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -322.16,
        "deltagerr": 0.46,
        "formula": "C7H10O9P",
        "id": "cpd26115",
        "inchikey": "ICIUJGMQSZZMJS-MOJAZDJTSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.94;1:9:13.10;1:11:3.54;1:12:1.23;1:13:6.35",
        "pkb": "1:8:-3.23;1:9:-3.61;1:16:-4.27",
        "smiles": "O=C([O-])[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate",
            "EcoCyc: CPD0-1372",
            "MetaCyc: CPD0-1372"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -378.36,
        "deltagerr": 1.45,
        "formula": "C7H14O8P",
        "id": "cpd26116",
        "inchikey": "RFDYJBWISAWOLP-MOJAZDJTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.96;1:9:12.98;1:10:11.42;1:11:13.59;1:12:8.26;1:13:1.77",
        "pkb": "1:8:-3.22;1:9:-3.59;1:10:-4.23;1:11:-4.23;1:15:-4.23",
        "smiles": "O=P([O-])(O)C[C@H]1O[C@H](C(O)O)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate",
            "EcoCyc: CPD0-1373",
            "MetaCyc: CPD0-1373"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -322.16,
        "deltagerr": 0.46,
        "formula": "C7H10O9P",
        "id": "cpd26117",
        "inchikey": "ICIUJGMQSZZMJS-KAZBKCHUSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "beta-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.94;1:9:13.10;1:11:3.54;1:12:1.23;1:13:6.35",
        "pkb": "1:8:-3.23;1:9:-3.61;1:16:-4.27",
        "smiles": "O=C([O-])[C@H]1C[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DAHP-o-methyl glycoside",
        "abstract_compound": null,
        "aliases": [
            "Name: DAHP-o-methyl glycoside",
            "EcoCyc: CPD0-1374",
            "MetaCyc: CPD0-1374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26118",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DAHP-o-methyl glycoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-adenosyl-1,8-diamino-3-thiooctane",
        "abstract_compound": null,
        "aliases": [
            "Name: S-adenosyl-1,8-diamino-3-thiooctane",
            "EcoCyc: CPD0-1375",
            "MetaCyc: CPD0-1375"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 323.29,
        "deltagerr": 1.34,
        "formula": "C18H33N7O3S",
        "id": "cpd26119",
        "inchikey": "YETXSQDQSWLLJR-JJPFLPBXSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.0,
        "name": "S-adenosyl-1,8-diamino-3-thiooctane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:18.54;1:26:14.01;1:27:12.48",
        "pkb": "1:19:10.49;1:20:9.89;1:21:-6.38;1:22:3.94;1:23:-7.46;1:24:-1.05;1:26:-3.65;1:27:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC(CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "serinamide",
        "abstract_compound": null,
        "aliases": [
            "Name: serinamide",
            "EcoCyc: CPD0-1377",
            "MetaCyc: CPD0-1377"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -81.71,
        "deltagerr": 0.59,
        "formula": "C3H9N2O2",
        "id": "cpd26120",
        "inchikey": "MGOGKPMIZGEGOZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "serinamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.32;1:6:14.88",
        "pkb": "1:4:7.86;1:6:-2.83;1:7:-5.51",
        "smiles": "NC(=O)C([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "serine hydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: serine hydroxamate",
            "EcoCyc: CPD0-1378",
            "MetaCyc: CPD0-1378"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -114.75,
        "deltagerr": 0.74,
        "formula": "C3H9N2O3",
        "id": "cpd26121",
        "inchikey": "LELJBJGDDGUFRP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "serine hydroxamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:16.89;1:6:15.07;1:8:8.76",
        "pkb": "1:4:7.43;1:6:-2.84;1:8:-5.55",
        "smiles": "[NH3+]C(CO)C(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "serine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: serine methyl ester",
            "EcoCyc: CPD0-1379",
            "MetaCyc: CPD0-1379"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -21.61,
        "deltagerr": 0.54,
        "formula": "C4H10NO3",
        "id": "cpd26122",
        "inchikey": "ANSUDRATXSJBLY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "serine methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.88",
        "pkb": "1:5:6.82;1:6:-2.85;1:7:-7.52",
        "smiles": "COC(=O)C([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(Phenylmethyl)glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(Phenylmethyl)glycine; N-(phenylmethyl)glycine; N-benzylglycine",
            "EcoCyc: CPD0-1380",
            "MetaCyc: CPD0-1380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.38,
        "deltagerr": 1.2,
        "formula": "C9H11NO2",
        "id": "cpd26123",
        "inchikey": "KGSVNOLLROCJQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "N-(Phenylmethyl)glycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.05",
        "pkb": "1:10:9.45",
        "smiles": "O=C([O-])C[NH2+]Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "perchlorate",
        "abstract_compound": null,
        "aliases": [
            "Name: perchlorate",
            "EcoCyc: CPD0-1385",
            "MetaCyc: CPD0-1385"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "ClO4",
        "id": "cpd26124",
        "inchikey": "VLTRZXGMWDSKGL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "perchlorate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:-7.06",
        "pkb": "",
        "smiles": "[O-][Cl+3]([O-])([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-cysteine, S-carbamate (ester)",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(sulfanylcarbamoyl)-L-alanine; L-cysteine, S-carbamate (ester); S-carbamylcysteine",
            "CornCyc: CPD0-1386",
            "EcoCyc: CPD0-1386",
            "MetaCyc: CPD0-1386",
            "PlantCyc: CPD0-1386",
            "SoyCyc: CPD0-1386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.61,
        "deltagerr": 1.01,
        "formula": "C4H8N2O3S",
        "id": "cpd26125",
        "inchikey": "XIQSDJATPSOWKM-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "L-cysteine, S-carbamate (ester)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.67;1:8:1.95",
        "pkb": "1:5:8.43;1:7:-8.98",
        "smiles": "[NH3+][C@@H](CC(=O)NS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-fluoro-2'-deoxycytidine-5'-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-fluoro-2'-deoxycytidine-5'-triphosphate; 2-fluoro-dCTP",
            "EcoCyc: CPD0-1388",
            "MetaCyc: CPD0-1388"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12FN3O13P3",
        "id": "cpd26126",
        "inchikey": "YKEIUAOIVAXJRI-RNMRRNDGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.0,
        "name": "2-fluoro-2'-deoxycytidine-5'-triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.22;1:14:12.73;1:16:7.42;1:17:2.49;1:20:3.22;1:22:0.89",
        "pkb": "1:12:4.21;1:14:-3.79;1:24:-4.80",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)C2F)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-chloro-2'-deoxycytidine-5'-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-chloro-2'-deoxycytidine-5'-triphosphate; 2'-chloro-dCTP",
            "EcoCyc: CPD0-1390",
            "MetaCyc: CPD0-1390"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -600.45,
        "deltagerr": 1.28,
        "formula": "C9H12ClN3O13P3",
        "id": "cpd26127",
        "inchikey": "ZKKUGXSIMCFICF-RNMRRNDGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.0,
        "name": "2'-chloro-2'-deoxycytidine-5'-triphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.22;1:14:12.98;1:16:7.42;1:18:2.49;1:20:3.22;1:22:0.89",
        "pkb": "1:12:4.14;1:14:-3.69;1:24:-4.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)C2Cl)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-azido-2'-deoxycytidine-5'-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-azido-2'-deoxycytidine-5'-triphosphate; 2'-azido-dCTP",
            "EcoCyc: CPD0-1391",
            "MetaCyc: CPD0-1391"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N6O13P3",
        "id": "cpd26128",
        "inchikey": "HWSNFUNJICGTGY-RNMRRNDGSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.0,
        "name": "2'-azido-2'-deoxycytidine-5'-triphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.52;1:16:13.15;1:19:7.42;1:20:2.49;1:22:3.23;1:24:0.89",
        "pkb": "1:12:4.22;1:16:-3.69",
        "smiles": "[N-]=[N+]=NC1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O[C@H]1n1ccc(N)nc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-azido-2'-deoxyuridine-5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-azido-2'-deoxyuridine-5'-diphosphate",
            "EcoCyc: CPD0-1393",
            "MetaCyc: CPD0-1393"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N5O11P2",
        "id": "cpd26129",
        "inchikey": "JPDZOZSNEDHGDF-RNMRRNDGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.0,
        "name": "2'-azido-2'-deoxyuridine-5'-diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.71;1:11:9.71;1:16:13.19;1:19:1.77;1:20:7.42;1:22:3.21",
        "pkb": "1:16:-3.69;1:24:-4.32",
        "smiles": "[N-]=[N+]=NC1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O[C@H]1n1ccc(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-chloro-2'-deoxyuridine-5'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-chloro-2'-deoxyuridine-5'-diphosphate",
            "EcoCyc: CPD0-1394",
            "MetaCyc: CPD0-1394"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -454.91,
        "deltagerr": 1.19,
        "formula": "C9H11ClN2O11P2",
        "id": "cpd26130",
        "inchikey": "WGHTVAKXVHPEEP-RNMRRNDGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.0,
        "name": "2'-chloro-2'-deoxyuridine-5'-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.85;1:14:12.99;1:17:1.77;1:18:7.42;1:20:3.21",
        "pkb": "1:13:-5.40;1:14:-3.69;1:22:-4.28",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)C2Cl)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-(dimethylsulfonio)-5'-deoxyadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-(dimethylsulfonio)-5'-deoxyadenosine",
            "EcoCyc: CPD0-1396",
            "MetaCyc: CPD0-1396"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10.75,
        "deltagerr": 3.66,
        "formula": "C12H18N5O3S",
        "id": "cpd26131",
        "inchikey": "DVNIRPKXKMIDQU-WOUKDFQISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.0,
        "name": "5'-(dimethylsulfonio)-5'-deoxyadenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.54;1:18:13.95;1:19:12.44",
        "pkb": "1:13:-6.38;1:14:3.94;1:15:-7.80;1:16:-1.05;1:18:-3.68;1:19:-3.85;1:20:-5.01",
        "smiles": "C[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EGBG",
        "abstract_compound": null,
        "aliases": [
            "Name: EGBG; ethylglyoxalbis(guanylhydrazone)",
            "EcoCyc: CPD0-1397",
            "MetaCyc: CPD0-1397"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 69.95,
        "deltagerr": 7.07,
        "formula": "C6H16N8",
        "id": "cpd26132",
        "inchikey": "DDNVYHHARMNUBE-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "EGBG",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.90;1:10:18.89;1:13:15.48;1:14:16.28",
        "pkb": "1:7:8.47;1:8:-1.58;1:9:9.07;1:10:-4.74;1:11:-5.88;1:12:-6.53",
        "smiles": "CCC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MGBG",
        "abstract_compound": null,
        "aliases": [
            "Name: MGBG; methylglyoxalbis(guanylhydrazone)",
            "EcoCyc: CPD0-1398",
            "MetaCyc: CPD0-1398"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 68.33,
        "deltagerr": 7.07,
        "formula": "C5H14N8",
        "id": "cpd26133",
        "inchikey": "MXWHMTNPTTVWDM-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "MGBG",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:18.90;1:9:18.89;1:12:15.49;1:13:16.29",
        "pkb": "1:6:8.45;1:7:-1.61;1:8:9.06;1:9:-4.75;1:10:-5.89;1:11:-6.54",
        "smiles": "CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanoborohydride",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanoborohydride",
            "EcoCyc: CPD0-1399",
            "MetaCyc: CPD0-1399",
            "PlantCyc: CPD0-1399"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3BN",
        "id": "cpd26134",
        "inchikey": "IUDSCMPRPHGDII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 40.0,
        "name": "cyanoborohydride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[BH3-]C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-amino-5'-deoxyadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-amino-5'-deoxyadenosine",
            "EcoCyc: CPD0-1400",
            "MetaCyc: CPD0-1400"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 131.73,
        "deltagerr": 0.76,
        "formula": "C10H15N6O3",
        "id": "cpd26135",
        "inchikey": "GVSGUDGNTHCZHI-KQYNXXCUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "5'-amino-5'-deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:18.54;1:17:14.00;1:18:12.47",
        "pkb": "1:11:8.80;1:12:-6.38;1:13:3.94;1:14:-7.84;1:15:-1.05;1:17:-3.65;1:18:-3.85;1:19:-6.33",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-(aminoiminomethyl)amino-5'-deoxyadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-(aminoiminomethyl)amino-5'-deoxyadenosine",
            "EcoCyc: CPD0-1401",
            "MetaCyc: CPD0-1401"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 173.2,
        "deltagerr": 1.46,
        "formula": "C11H17N8O3",
        "id": "cpd26136",
        "inchikey": "CMXCVCOPPKFMKR-KQYNXXCUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "5'-(aminoiminomethyl)amino-5'-deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:13.99;1:21:12.47",
        "pkb": "1:14:-7.48;1:15:10.71;1:16:3.91;1:17:-1.08;1:18:-3.01;1:20:-3.66;1:21:-3.85",
        "smiles": "NC(N)=[NH+]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine",
            "EcoCyc: CPD0-1402",
            "MetaCyc: CPD0-1402"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 215.63,
        "deltagerr": 1.44,
        "formula": "C13H23N7O3",
        "id": "cpd26137",
        "inchikey": "MSHFOWYMHIZSJV-QYVSTXNMSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.54;1:21:14.00;1:22:12.47",
        "pkb": "1:14:9.92;1:15:-6.38;1:16:7.77;1:17:3.94;1:18:-7.46;1:19:-1.05;1:21:-3.65;1:22:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-[(3-aminopropyl)methylamino]-5'-deoxyadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-[(3-aminopropyl)methylamino]-5'-deoxyadenosine",
            "EcoCyc: CPD0-1403",
            "MetaCyc: CPD0-1403"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 242.63,
        "deltagerr": 2.26,
        "formula": "C14H25N7O3",
        "id": "cpd26138",
        "inchikey": "FRPWQMPGADKOIA-IDTAVKCVSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "5'-[(3-aminopropyl)methylamino]-5'-deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:18.54;1:22:14.00;1:23:12.47",
        "pkb": "1:15:-6.38;1:16:10.19;1:17:7.30;1:18:3.94;1:19:-7.46;1:20:-1.05;1:22:-3.65;1:23:-3.85",
        "smiles": "C[NH2+]CCC[NH2+]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-[6(RS)-8-diamino-5,6,7,8-tetradeoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-[6(RS)-8-diamino-5,6,7,8-tetradeoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine",
            "EcoCyc: CPD0-1404",
            "MetaCyc: CPD0-1404"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -8.03,
        "deltagerr": 3.07,
        "formula": "C13H23N7O3",
        "id": "cpd26139",
        "inchikey": "QVALTNMXXFDWHK-PQGVVGMGSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "9-[6(RS)-8-diamino-5,6,7,8-tetradeoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:18.54;1:21:14.03;1:22:12.48",
        "pkb": "1:14:10.10;1:15:8.35;1:16:-6.38;1:17:3.94;1:18:-7.46;1:19:-1.05;1:21:-3.64;1:22:-3.85",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](CC([NH3+])CC[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-[6(RS)-C-carboxamido-5,6,7-trideoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-[6(RS)-C-carboxamido-5,6,7-trideoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine",
            "EcoCyc: CPD0-1405",
            "MetaCyc: CPD0-1405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.69,
        "deltagerr": 3.13,
        "formula": "C14H20N6O5",
        "id": "cpd26140",
        "inchikey": "HWPDSCXCCGYODM-ICPFLIPISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0,
        "name": "9-[6(RS)-C-carboxamido-5,6,7-trideoxy-beta-D-ribo-octofuranosyl]-9H-purin-6-amine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.57;1:21:16.20;1:22:14.02;1:23:12.48",
        "pkb": "1:17:3.94;1:18:-7.46;1:19:-0.87;1:21:-2.38;1:22:-3.64;1:23:-3.85;1:24:-1.52",
        "smiles": "NC(=O)C(CCO)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-[6(S),9-diamino-5,6,7,8,9-pentadeoxy-beta-D-ribo-nonafuranosyl]-9H-purin-6-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-[6(S),9-diamino-5,6,7,8,9-pentadeoxy-beta-D-ribo-nonafuranosyl]-9H-purin-6-amine",
            "EcoCyc: CPD0-1406",
            "MetaCyc: CPD0-1406"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -6.41,
        "deltagerr": 3.08,
        "formula": "C14H25N7O3",
        "id": "cpd26141",
        "inchikey": "IRPVYKULMDQOJU-VVLOMEKLSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "9-[6(S),9-diamino-5,6,7,8,9-pentadeoxy-beta-D-ribo-nonafuranosyl]-9H-purin-6-amine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.54;1:22:14.03;1:23:12.48",
        "pkb": "1:15:10.44;1:16:9.83;1:17:-6.38;1:18:3.94;1:19:-7.46;1:20:-1.05;1:22:-3.64;1:23:-3.85",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](CC([NH3+])CCC[NH3+])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isoniazid-NADP",
        "abstract_compound": null,
        "aliases": [
            "Name: isoniazid-NADP",
            "EcoCyc: CPD0-1407",
            "MetaCyc: CPD0-1407"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -445.16,
        "deltagerr": 2.28,
        "formula": "C27H29N8O18P3",
        "id": "cpd26142",
        "inchikey": "FPZCWRGJBUDVSB-HZLQZMKMSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 850.0,
        "name": "isoniazid-NADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:-0.32;1:43:5.78;1:45:2.79;1:47:1.88",
        "pkb": "1:30:3.43;1:31:4.87;1:32:-7.46;1:33:-1.06",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1C(=O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-deoxypyridoxal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-deoxypyridoxal",
            "EcoCyc: CPD0-1408",
            "MetaCyc: CPD0-1408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.96,
        "deltagerr": 0.95,
        "formula": "C8H9NO2",
        "id": "cpd26143",
        "inchikey": "SOYIPVHKLPDELX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "5-deoxypyridoxal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.23",
        "pkb": "1:9:4.85;1:11:-5.83",
        "smiles": "Cc1cnc(C)c(O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adenosine-5-triphosphate-3-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: adenosine-5-triphosphate-3-diphosphate; pppApp",
            "EcoCyc: CPD0-1410",
            "MetaCyc: CPD0-1410"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -971.98,
        "deltagerr": 1.75,
        "formula": "C10H12N5O19P5",
        "id": "cpd26144",
        "inchikey": "BEZXPSZCIDIMAS-KQYNXXCUSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 667.0,
        "name": "adenosine-5-triphosphate-3-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:7.72;1:19:2.49;1:20:0.84;1:22:7.12;1:24:3.45;1:26:3.00;1:28:1.74",
        "pkb": "1:12:4.07",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guanosine 5'-monophosphate,3'-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: guanosine 5'-monophosphate,3'-diphosphate; pGpp",
            "EcoCyc: CPD0-1415",
            "MetaCyc: CPD0-1415"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -728.8,
        "deltagerr": 2.75,
        "formula": "C10H12N5O14P3",
        "id": "cpd26145",
        "inchikey": "NLQLQMLFCFBXQO-UUOKFMHZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "guanosine 5'-monophosphate,3'-diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.16;1:16:12.59;1:18:1.12;1:20:6.22;1:21:1.86;1:22:7.45;1:24:3.19",
        "pkb": "1:13:-0.54;1:16:-3.87",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "KDP",
        "abstract_compound": null,
        "aliases": [
            "Name: KDP; KH2PO4; MKP; monobasic potassium phosphate; monopotassium phosphate; potassium dihydrogen phosphate",
            "EcoCyc: CPD0-1421",
            "MetaCyc: CPD0-1421"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.97,
        "deltagerr": 0.5,
        "formula": "HKO4P",
        "id": "cpd26146",
        "inchikey": "GNSKLFRGEWLPPA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.077,
        "name": "KDP",
        "notes": [
            "GC"
        ],
        "pka": "1:1:12.90;1:3:1.80;1:4:6.95;2:1:3.09",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O.[K+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dipalmitoyl phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihexadecanoyl-sn-glycero 3-phosphate; 1,2-dipalmitoyl-3-sn-phosphatidic acid; PA(16:0/16:0); dipalmitoyl phosphatidate; dipalmitoyl phosphatidic acid",
            "AraCyc: CPD0-1422",
            "CornCyc: CPD0-1422",
            "EcoCyc: CPD0-1422",
            "MetaCyc: CPD0-1422",
            "PlantCyc: CPD0-1422"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 313.58,
        "deltagerr": 2.79,
        "formula": "C35H67O8P",
        "id": "cpd26147",
        "inchikey": "PORPENFLTBBHSG-MGBGTMOVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.0,
        "name": "dipalmitoyl phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:1.32;1:39:6.34",
        "pkb": "1:36:-6.74;1:37:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "distearoyl phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-stearoyl-2-stearoyl-sn-glycerol 3-phosphate; distearoyl phosphatidate; distearoyl phosphatidic acid",
            "EcoCyc: CPD0-1423",
            "MetaCyc: CPD0-1423"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 398.22,
        "deltagerr": 3.14,
        "formula": "C39H75O8P",
        "id": "cpd26148",
        "inchikey": "YFWHNAWEOZTIPI-DIPNUNPCSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.0,
        "name": "distearoyl phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:43:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(trans-, trans-)dioleoyl phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E)-dioctadec-8-enoyl phosphatidate; (trans-, trans-)-dioctadec-8-enoyl phosphatidate; (trans-, trans-)dioleoyl phosphatidate; dioleoyl(E,E)-phosphatidic acid",
            "EcoCyc: CPD0-1424",
            "MetaCyc: CPD0-1424"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 396.24,
        "deltagerr": 3.13,
        "formula": "C39H71O8P",
        "id": "cpd26149",
        "inchikey": "NKGVZHFDOQKUSP-YAHHAKGKSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 700.0,
        "name": "(trans-, trans-)dioleoyl phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCC/C=C/CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimyristoyl phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dimyristoyl-sn-glycerol 3-phosphate; dimyristoyl phosphatidate; dimyristoyl phosphatidic acid",
            "EcoCyc: CPD0-1425",
            "MetaCyc: CPD0-1425"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 228.95,
        "deltagerr": 2.44,
        "formula": "C31H59O8P",
        "id": "cpd26150",
        "inchikey": "OZSITQMWYBNPMW-GDLZYMKVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 592.0,
        "name": "dimyristoyl phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:1.32;1:36:6.34",
        "pkb": "1:32:-6.74;1:33:-7.35",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate; pyrithiamine phosphate",
            "EcoCyc: CPD0-1426",
            "MetaCyc: CPD0-1426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.82,
        "deltagerr": 2.1,
        "formula": "C14H19N4O4P",
        "id": "cpd26151",
        "inchikey": "NEWJDFMMVWTGEX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.0,
        "name": "2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:19.85;1:19:1.69;1:20:6.94",
        "pkb": "1:15:-5.99;1:16:5.32;1:17:-1.14",
        "smiles": "Cc1nc(N)c(C[n+]2cccc(CCOP(=O)([O-])[O-])c2C)c[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenylalaninol",
        "abstract_compound": null,
        "aliases": [
            "Name: phenylalaninol",
            "EcoCyc: CPD0-1428",
            "MetaCyc: CPD0-1428"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 127.44,
        "deltagerr": 0.68,
        "formula": "C9H14NO",
        "id": "cpd26152",
        "inchikey": "STVVMTBJNDTZBF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "phenylalaninol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.12",
        "pkb": "1:10:9.41;1:11:-2.75",
        "smiles": "[NH3+]C(CO)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylacetamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylacetamidine; 2-phenylethanamidine; benzeneethanimidamide",
            "EcoCyc: CPD0-1430",
            "MetaCyc: CPD0-1430"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.36,
        "deltagerr": 1.63,
        "formula": "C8H11N2",
        "id": "cpd26153",
        "inchikey": "JTNCEQNHURODLX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "2-phenylacetamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:10:12.28",
        "smiles": "NC(=[NH2+])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-benzylguanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-benzylguanidine; N-benzylguanidine; benzylguanidine",
            "EcoCyc: CPD0-1431",
            "MetaCyc: CPD0-1431"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 163.46,
        "deltagerr": 1.43,
        "formula": "C8H12N3",
        "id": "cpd26154",
        "inchikey": "ABSNGNUGFQIDDO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "1-benzylguanidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-3.35;1:11:11.91",
        "smiles": "NC(N)=[NH+]Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-benzylbenzamidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-benzylbenzamidine",
            "EcoCyc: CPD0-1432",
            "MetaCyc: CPD0-1432"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 93.37,
        "deltagerr": 3.63,
        "formula": "C14H15N2",
        "id": "cpd26155",
        "inchikey": "QZARWWZWTPDHPY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "N-benzylbenzamidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:15:-9.83;1:16:9.82",
        "smiles": "N/C(=[NH+]\\Cc1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl-thiazolylurea-sulfonamides",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl-thiazolylurea-sulfonamides",
            "EcoCyc: CPD0-1433",
            "MetaCyc: CPD0-1433"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9N4O3S2",
        "id": "cpd26156",
        "inchikey": "DPOBGYSDRWVKOG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "phenyl-thiazolylurea-sulfonamides",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.32;1:13:3.99",
        "pkb": "1:12:1.26;1:14:-8.10",
        "smiles": "NC(=O)[N-]S(=O)(=O)N(c1ccccc1)c1nccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UO2+",
        "abstract_compound": null,
        "aliases": [
            "Name: UO2+",
            "CornCyc: CPD0-1437",
            "EcoCyc: CPD0-1437",
            "MetaCyc: CPD0-1437",
            "PlantCyc: CPD0-1437",
            "SoyCyc: CPD0-1437"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2U",
        "id": "cpd26157",
        "inchikey": "WYICGPHECJFCBA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "UO2+",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[U+2]=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PNPNP",
        "abstract_compound": null,
        "aliases": [
            "Name: PNPNP; diimidotriphosphate",
            "CornCyc: CPD0-1438",
            "EcoCyc: CPD0-1438",
            "MetaCyc: CPD0-1438",
            "PlantCyc: CPD0-1438",
            "SoyCyc: CPD0-1438"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2N2O8P3",
        "id": "cpd26158",
        "inchikey": "JCALBVZBIRXHMQ-UHFFFAOYSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "PNPNP",
        "notes": [
            "GC"
        ],
        "pka": "1:1:20.00;1:4:8.04;1:5:1.23;1:7:3.89;1:8:1.98;1:9:4.89",
        "pkb": "1:5:-8.55;1:8:-8.55",
        "smiles": "O=P([O-])([O-])NP(=O)([O-])NP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-1-amino-1,3-dicarboxycyclohexane",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-1-amino-1,3-dicarboxycyclohexane; cis-cycloglutamate",
            "EcoCyc: CPD0-1440",
            "MetaCyc: CPD0-1440"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.19,
        "deltagerr": 1.79,
        "formula": "C8H12NO4",
        "id": "cpd26159",
        "inchikey": "FOJYRYZUTAPBAJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.0,
        "name": "cis-1-amino-1,3-dicarboxycyclohexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.34;1:12:2.01",
        "pkb": "1:9:9.83",
        "smiles": "[NH3+]C1(C(=O)[O-])CCCC(C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-alpha-acetyl lysine methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: N-alpha-acetyl lysine methyl ester",
            "AraCyc: CPD0-1442",
            "CornCyc: CPD0-1442",
            "EcoCyc: CPD0-1442",
            "MetaCyc: CPD0-1442"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 75.59,
        "deltagerr": 0.84,
        "formula": "C9H19N2O3",
        "id": "cpd26160",
        "inchikey": "HHOLXTXLQMKUGJ-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "N-alpha-acetyl lysine methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.75",
        "pkb": "1:10:10.20;1:12:-1.80;1:13:-7.56",
        "smiles": "COC(=O)[C@H](CCCC[NH3+])NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cumene hydroperoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: cumene hydroperoxide",
            "EcoCyc: CPD0-1449",
            "MetaCyc: CPD0-1449",
            "PlantCyc: CPD0-1449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.28,
        "deltagerr": 0.96,
        "formula": "C9H12O2",
        "id": "cpd26161",
        "inchikey": "YQHLDYVWEZKEOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "cumene hydroperoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.70",
        "pkb": "1:10:-4.24;1:11:-5.11",
        "smiles": "CC(C)(OO)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(phosphonoacetylamido)-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(phosphonoacetylamido)-L-alanine",
            "EcoCyc: CPD0-1454",
            "MetaCyc: CPD0-1454",
            "PlantCyc: CPD0-1454"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -220.27,
        "deltagerr": 1.8,
        "formula": "C5H10N2O6P",
        "id": "cpd26162",
        "inchikey": "APNRRABVQKGHJL-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.0,
        "name": "3-(phosphonoacetylamido)-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.66;1:9:2.22;1:12:8.08;1:13:1.47",
        "pkb": "1:6:8.71;1:8:-6.95",
        "smiles": "[NH3+][C@@H](CNC(=O)CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyleneglycol-P",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyleneglycol phosphate; ethyleneglycol-P",
            "AraCyc: CPD0-1457",
            "EcoCyc: CPD0-1457",
            "MetaCyc: CPD0-1457",
            "PlantCyc: CPD0-1457",
            "SoyCyc: CPD0-1457"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -233.27,
        "deltagerr": 0.31,
        "formula": "C2H5O5P",
        "id": "cpd26163",
        "inchikey": "PCIBVZXUNDZWRL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.0,
        "name": "ethyleneglycol-P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.14;1:4:1.48;1:6:6.50",
        "pkb": "1:3:-2.76",
        "smiles": "O=P([O-])([O-])OCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-propanediol-P",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-propanediol-P",
            "AraCyc: CPD0-1458",
            "EcoCyc: CPD0-1458",
            "MetaCyc: CPD0-1458",
            "PlantCyc: CPD0-1458",
            "SoyCyc: CPD0-1458"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -212.15,
        "deltagerr": 0.32,
        "formula": "C3H7O5P",
        "id": "cpd26164",
        "inchikey": "HYCSHFLKPSMPGO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "1,3-propanediol-P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.90;1:6:1.73;1:7:6.76",
        "pkb": "1:4:-2.41",
        "smiles": "O=P([O-])([O-])OCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-[p-(fluorosulphonyl)benzoyl]adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-[p-(fluorosulphonyl)benzoyl]adenosine",
            "EcoCyc: CPD0-1461",
            "MetaCyc: CPD0-1461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H16FN5O7S",
        "id": "cpd26165",
        "inchikey": "AQZGKOBMIMVGMG-XNIJJKJLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "5'-[p-(fluorosulphonyl)benzoyl]adenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.54;1:24:13.98;1:25:12.46",
        "pkb": "1:19:-6.38;1:20:3.94;1:21:-7.86;1:22:-1.05;1:24:-3.67;1:25:-3.85;1:26:-6.88;1:30:-5.00",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Persulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Persulfate; a persulfate; persulfate",
            "EcoCyc: CPD0-1463",
            "MetaCyc: CPD0-1463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26166",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Persulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decoyenine",
        "abstract_compound": null,
        "aliases": [
            "Name: decoyenine",
            "EcoCyc: CPD0-1466",
            "MetaCyc: CPD0-1466",
            "PlantCyc: CPD0-1466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26167",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "decoyenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dXMP",
        "abstract_compound": null,
        "aliases": [
            "Name: dXMP",
            "EcoCyc: CPD0-1468",
            "MetaCyc: CPD0-1468"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 0.86,
        "formula": "C10H11N4O8P",
        "id": "cpd26168",
        "inchikey": "RTWWRSBEQVIVBY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "dXMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:17.16;1:13:9.03;1:15:13.98;1:19:1.26;1:20:6.26",
        "pkb": "1:11:0.09;1:15:-3.24;1:22:-4.66",
        "smiles": "O=c1[nH]c(=O)c2ncn(C3CC(O)C(COP(=O)([O-])[O-])O3)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-formyl-H2-pterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-hydroxy-6-formylpteridine; 6-formyl-H2-pterin; 6-formylpterin",
            "EcoCyc: CPD0-1471",
            "MetaCyc: CPD0-1471",
            "PlantCyc: CPD0-1471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.67,
        "deltagerr": 2.8,
        "formula": "C7H5N5O2",
        "id": "cpd26169",
        "inchikey": "LLJAQDVNMGLRBD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "6-formyl-H2-pterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:9.97",
        "pkb": "1:8:-5.55;1:9:-7.56;1:11:-0.94",
        "smiles": "Nc1nc2ncc(C=O)nc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pteroyl-alpha-glutamylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: pteroyl-alpha-glutamylglutamate; pteroyl-alpha-glutamylglutamic acid; tetrahydropteroyl-alpha-glutamylglutamate; tetrahydropteroyl-alpha-glutamylglutamic acid",
            "EcoCyc: CPD0-1472",
            "MetaCyc: CPD0-1472",
            "PlantCyc: CPD0-1472"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -220.95,
        "deltagerr": 3.38,
        "formula": "C24H27N8O9",
        "id": "cpd26170",
        "inchikey": "CNDGUKLKRPWODJ-KKUMJFAQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.0,
        "name": "pteroyl-alpha-glutamylglutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:17.62;1:30:13.18;1:32:7.82;1:34:4.46;1:36:3.92;1:41:3.36",
        "pkb": "1:25:-3.23;1:26:2.76;1:31:0.73",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pteroyl-gamma-glutamyl-gamma-glutamylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: pteroyl-gamma-glutamyl-gamma-glutamylglutamate; pteroyl-gamma-glutamyl-gamma-glutamylglutamic acid",
            "EcoCyc: CPD0-1473",
            "MetaCyc: CPD0-1473",
            "PlantCyc: CPD0-1473"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -321.76,
        "deltagerr": 3.94,
        "formula": "C29H29N9O12",
        "id": "cpd26171",
        "inchikey": "WOLQREOUPKZMEX-BZSNNMDCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 713.0,
        "name": "pteroyl-gamma-glutamyl-gamma-glutamylglutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:31:18.09;1:34:13.64;1:35:14.17;1:38:9.99;1:41:4.40;1:46:2.98;1:48:3.44;1:50:3.87",
        "pkb": "1:31:2.08",
        "smiles": "Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methyl-tetrahydropteroyl-alpha-glutamylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methyl-tetrahydropteroyl-alpha-glutamylglutamate",
            "EcoCyc: CPD0-1474",
            "MetaCyc: CPD0-1474",
            "PlantCyc: CPD0-1474"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -208.68,
        "deltagerr": 3.23,
        "formula": "C25H29N8O9",
        "id": "cpd26172",
        "inchikey": "RGFUEUKHALUKCT-JYJNAYRXSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-methyl-tetrahydropteroyl-alpha-glutamylglutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:26:17.62;1:27:20.00;1:30:13.18;1:32:7.81;1:34:4.46;1:36:3.93;1:42:3.37",
        "pkb": "1:26:-3.22;1:27:2.80;1:31:0.73",
        "smiles": "CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-L-alanine",
            "EcoCyc: CPD0-1475",
            "MetaCyc: CPD0-1475"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.97,
        "deltagerr": 0.63,
        "formula": "C3H5ClNO2",
        "id": "cpd26173",
        "inchikey": "YIQPUJZXAGQSKG-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.0,
        "name": "2-chloro-L-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:1.33",
        "pkb": "1:5:6.09",
        "smiles": "C[C@@](N)(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-Indole-3-propanamide, alpha-amino-N-hydroxy-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Indole-3-propanamide, alpha-amino-N-hydroxy-; tryptophanhydroxamate",
            "EcoCyc: CPD0-1480",
            "MetaCyc: CPD0-1480"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -15.6,
        "deltagerr": 1.71,
        "formula": "C11H14N3O2",
        "id": "cpd26174",
        "inchikey": "LBMAEBPZXXNKMZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "1H-Indole-3-propanamide, alpha-amino-N-hydroxy-",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:13:16.07;1:14:16.90;1:16:8.79",
        "pkb": "1:12:7.53;1:16:-5.54",
        "smiles": "[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amiclenomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: amiclenomycin",
            "EcoCyc: CPD0-1481",
            "MetaCyc: CPD0-1481"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 121.2,
        "deltagerr": 2.36,
        "formula": "C12H17O2",
        "id": "cpd26175",
        "inchikey": "YOFBYQCJXFYVCS-GARJFASQSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "amiclenomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:4.98",
        "pkb": "",
        "smiles": "C[C@@H](CC[C@H]1C=C[C@@H](C)C=C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-adenosyl-L-ethionine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-adenosyl-L-ethionine",
            "EcoCyc: CPD0-1482",
            "MetaCyc: CPD0-1482"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -65.01,
        "deltagerr": 3.69,
        "formula": "C16H25N6O5S",
        "id": "cpd26176",
        "inchikey": "UBQZUBPODLPCFG-FWZLOYMESA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "S-adenosyl-L-ethionine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:13.95;1:24:12.44;1:25:1.78",
        "pkb": "1:17:9.41;1:19:3.94;1:20:-7.46;1:21:-1.05;1:23:-3.68;1:24:-3.85",
        "smiles": "CC[S+](CCC([NH3+])C(=O)[O-])C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-keto-7-aminoperlagonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-keto-7-aminoperlagonate; 8-keto-7-aminoperlagonic acid",
            "EcoCyc: CPD0-1483",
            "MetaCyc: CPD0-1483"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.07,
        "deltagerr": 1.75,
        "formula": "C9H14NO3",
        "id": "cpd26177",
        "inchikey": "SPEOMSNDOPIARV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "8-keto-7-aminoperlagonate",
        "notes": [
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            "EQ"
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        "pka": "1:1:18.40;1:12:4.36",
        "pkb": "1:10:5.54",
        "smiles": "CC(=O)C(=N)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-adenosyl-L-(2 hydroxyl-4-methylthio)butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: S-adenosyl-L-(2 hydroxyl-4-methylthio)butanoate; S-adenosyl-L-(2 hydroxyl-4-methylthio)butyrate; S-adenosyl-L-(2 hydroxyl-4-methylthio)butyric acid",
            "EcoCyc: CPD0-1484",
            "MetaCyc: CPD0-1484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.88,
        "deltagerr": 3.68,
        "formula": "C15H21N5O6S",
        "id": "cpd26178",
        "inchikey": "GELKSNHUZCIFIM-YDBXVIPQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.0,
        "name": "S-adenosyl-L-(2 hydroxyl-4-methylthio)butyrate",
        "notes": [
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            "EQ"
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        "pka": "1:21:14.37;1:22:13.75;1:23:12.44;1:24:3.26",
        "pkb": "1:17:4.04;1:18:-7.46;1:19:-1.05;1:21:-3.85;1:22:-3.68;1:23:-3.85",
        "smiles": "C[S+](CCC(O)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-diketopelargonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-diketopelargonate; 7,8-diketopelargonic acid",
            "EcoCyc: CPD0-1485",
            "MetaCyc: CPD0-1485"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.29,
        "deltagerr": 0.56,
        "formula": "C9H13O4",
        "id": "cpd26179",
        "inchikey": "LUCODFUPVSYZRC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "7,8-diketopelargonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.26;1:12:4.38",
        "pkb": "1:11:-8.39",
        "smiles": "CC(=O)C(=O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rCdRP",
        "abstract_compound": null,
        "aliases": [
            "Name: rCdRP; reduced-1-[(2-carboxyphenyl)amino]-1-deoxyribulose 5-phosphate,",
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            "MetaCyc: CPD0-1486"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -244.37,
        "deltagerr": 0.85,
        "formula": "C12H15NO9P",
        "id": "cpd26180",
        "inchikey": "AULMJMUNCOBRHC-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.0,
        "name": "rCdRP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:13:16.31;1:14:15.12;1:15:14.03;1:16:12.87;1:17:6.52;1:20:1.75;1:21:4.67",
        "pkb": "1:13:1.14;1:14:-3.35;1:15:-3.54;1:16:-3.62",
        "smiles": "O=C([O-])c1ccccc1NCC(O)C(O)C(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-fluoroanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-fluoroanthranilate; 5-fluoroanthranilic acid",
            "EcoCyc: CPD0-1487",
            "MetaCyc: CPD0-1487"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -42.94,
        "deltagerr": 1.14,
        "formula": "C7H5FNO2",
        "id": "cpd26181",
        "inchikey": "FPQMGQZTBWIHDN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "5-fluoroanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:19.58;1:10:4.47",
        "pkb": "1:9:1.47",
        "smiles": "Nc1ccc(F)cc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylanthranilate; 5-methylanthranilic acid",
            "EcoCyc: CPD0-1488",
            "MetaCyc: CPD0-1488"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 29.8,
        "deltagerr": 0.79,
        "formula": "C8H8NO2",
        "id": "cpd26182",
        "inchikey": "NBUUUJWWOARGNW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "5-methylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.19",
        "pkb": "1:9:5.05",
        "smiles": "Cc1ccc(N)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylanthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylanthranilate; 4-methylanthranilic acid",
            "EcoCyc: CPD0-1489",
            "MetaCyc: CPD0-1489"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 29.8,
        "deltagerr": 0.79,
        "formula": "C8H8NO2",
        "id": "cpd26183",
        "inchikey": "RPGKFFKUTVJVPY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "4-methylanthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:19.57;1:10:5.09",
        "pkb": "1:9:2.18",
        "smiles": "Cc1ccc(C(=O)[O-])c(N)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ribavirin-5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ribavirin-5'-monophosphate",
            "AraCyc: CPD0-1492",
            "EcoCyc: CPD0-1492",
            "MetaCyc: CPD0-1492",
            "PlantCyc: CPD0-1492",
            "SoyCyc: CPD0-1492"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -347.65,
        "deltagerr": 2.07,
        "formula": "C8H11N4O8P",
        "id": "cpd26184",
        "inchikey": "SDWIOXKHTFOULX-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "ribavirin-5'-monophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.88;1:13:13.97;1:14:12.57;1:16:1.23;1:18:6.25",
        "pkb": "1:10:-1.16;1:11:-9.35;1:13:-3.67;1:14:-3.87;1:20:-4.73",
        "smiles": "NC(=O)c1ncn(C2OC(COP(=O)([O-])[O-])C(O)C2O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-deaza-GMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-deaza-GMP",
            "AraCyc: CPD0-1493",
            "EcoCyc: CPD0-1493",
            "MetaCyc: CPD0-1493",
            "PlantCyc: CPD0-1493",
            "SoyCyc: CPD0-1493"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -308.83,
        "deltagerr": 2.64,
        "formula": "C11H13N4O8P",
        "id": "cpd26185",
        "inchikey": "SMOXFGDCBYPWTB-QEWWJOJQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.0,
        "name": "3-deaza-GMP",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.16;1:16:13.99;1:17:12.75;1:20:1.28;1:21:6.25",
        "pkb": "1:12:3.84;1:13:0.28;1:16:-3.67;1:17:-3.85;1:23:-4.70",
        "smiles": "Nc1cc2c(ncn2C2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-amino DAP",
        "abstract_compound": null,
        "aliases": [
            "Name: N-amino DAP",
            "CornCyc: CPD0-1498",
            "EcoCyc: CPD0-1498",
            "MetaCyc: CPD0-1498",
            "PlantCyc: CPD0-1498",
            "SoyCyc: CPD0-1498"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -144.89,
        "deltagerr": 0.79,
        "formula": "C7H14N3O4",
        "id": "cpd26186",
        "inchikey": "JYSXYTKSKLJMIO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "N-amino DAP",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.68;1:13:4.33",
        "pkb": "1:8:9.53;1:9:5.75;1:10:2.82",
        "smiles": "NNC(CCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hydroxy DAP",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hydroxy DAP",
            "CornCyc: CPD0-1499",
            "EcoCyc: CPD0-1499",
            "MetaCyc: CPD0-1499",
            "PlantCyc: CPD0-1499",
            "SoyCyc: CPD0-1499"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -188.43,
        "deltagerr": 0.73,
        "formula": "C7H13N2O5",
        "id": "cpd26187",
        "inchikey": "YCDSWADGJKMVHC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "N-hydroxy DAP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.54;1:12:2.80;1:14:15.71",
        "pkb": "1:8:9.53;1:9:4.55;1:14:-2.52",
        "smiles": "[NH3+]C(CCCC(NO)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylene DAP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylene DAP; 4-methylene diaminopimelate",
            "CornCyc: CPD0-1500",
            "EcoCyc: CPD0-1500",
            "MetaCyc: CPD0-1500",
            "PlantCyc: CPD0-1500",
            "SoyCyc: CPD0-1500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.56,
        "deltagerr": 0.65,
        "formula": "C8H14N2O4",
        "id": "cpd26188",
        "inchikey": "XHOSYVGVHNEHGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "4-methylene DAP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.87;1:13:2.60",
        "pkb": "1:9:9.78;1:10:9.17",
        "smiles": "C=C(CC([NH3+])C(=O)[O-])CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R,6S)-3-fluoro-2,6-diaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,6S)-3-fluoro-2,6-diaminopimelate; (2S,3R,6S)-3-fluoro-2,6-diaminopimelic acid",
            "CornCyc: CPD0-1501",
            "EcoCyc: CPD0-1501",
            "MetaCyc: CPD0-1501",
            "PlantCyc: CPD0-1501",
            "SoyCyc: CPD0-1501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13FN2O4",
        "id": "cpd26189",
        "inchikey": "ZQKLVBKCIIPVLC-MROZADKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "(2S,3R,6S)-3-fluoro-2,6-diaminopimelate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:2.56;1:13:1.84",
        "pkb": "1:9:9.55;1:10:8.32",
        "smiles": "[NH3+][C@@H](CC[C@@H](F)[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chlorodiaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chlorodiaminopimelate; 3-chlorodiaminopimelic acid",
            "CornCyc: CPD0-1502",
            "EcoCyc: CPD0-1502",
            "MetaCyc: CPD0-1502",
            "PlantCyc: CPD0-1502",
            "SoyCyc: CPD0-1502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.09,
        "deltagerr": 0.8,
        "formula": "C7H13ClN2O4",
        "id": "cpd26190",
        "inchikey": "UZCHFKQDEKHHGI-MROZADKFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "3-chlorodiaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.70;1:13:2.41",
        "pkb": "1:9:9.57;1:10:8.54",
        "smiles": "[NH3+][C@@H](CC[C@@H](Cl)[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ketodeoxyheptonate",
        "abstract_compound": null,
        "aliases": [
            "Name: ketodeoxyheptonate",
            "EcoCyc: CPD0-1506",
            "MetaCyc: CPD0-1506"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -294.6,
        "deltagerr": 0.93,
        "formula": "C7H11O8",
        "id": "cpd26191",
        "inchikey": "USHNLTGMTNFRGE-GMSGWIQWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "ketodeoxyheptonate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.60;1:10:13.59;1:11:15.44;1:12:2.79;1:14:11.30;1:15:12.78",
        "pkb": "1:8:-3.27;1:9:-9.71;1:10:-3.65;1:11:-3.94;1:14:-4.26;1:15:-4.26",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)[C@@H](O)[C@H](O)C(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxyalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxyalanine; O-methyl-DL-serine; O-methylserine; serine, o-methyl-",
            "EcoCyc: CPD0-1507",
            "MetaCyc: CPD0-1507",
            "PlantCyc: CPD0-1507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.5,
        "deltagerr": 0.51,
        "formula": "C4H9NO3",
        "id": "cpd26192",
        "inchikey": "KNTFCRCCPLEUQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "3-methoxyalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.21",
        "pkb": "1:5:8.82;1:8:-5.73",
        "smiles": "COCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-iodo-2'-dUMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-iodo-2'-dUMP",
            "EcoCyc: CPD0-1508",
            "MetaCyc: CPD0-1508"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -224.04,
        "deltagerr": 1.46,
        "formula": "C9H10IN2O8P",
        "id": "cpd26193",
        "inchikey": "WXFYBFRZROJDLL-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.0,
        "name": "5-iodo-2'-dUMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.46;1:13:14.01;1:17:1.23;1:18:6.26",
        "pkb": "1:13:-3.24;1:14:-6.48;1:20:-4.31",
        "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylglucosaminolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylglucosaminolactone",
            "EcoCyc: CPD0-1512",
            "MetaCyc: CPD0-1512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.08,
        "deltagerr": 0.66,
        "formula": "C8H13NO6",
        "id": "cpd26194",
        "inchikey": "NELQYZRSPDCGRQ-DBRKOABJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "N-acetylglucosaminolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.60;1:10:14.84;1:12:12.87;1:13:14.13",
        "pkb": "1:10:-2.99;1:11:-1.87;1:12:-3.65;1:13:-3.56;1:14:-7.62",
        "smiles": "CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "antizyme",
        "abstract_compound": null,
        "aliases": [
            "Name: antizyme",
            "EcoCyc: CPD0-1515",
            "MetaCyc: CPD0-1515",
            "PlantCyc: CPD0-1515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26195",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "antizyme",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-oxo-1-carboxy-4-tetrahydrothiopyranpropanoate S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-oxo-1-carboxy-4-tetrahydrothiopyranpropanoate S-oxide; alpha-oxo-1-carboxy-4-tetrahydrothiopyranpropanoic acid S-oxide",
            "EcoCyc: CPD0-1524",
            "MetaCyc: CPD0-1524"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10O6S",
        "id": "cpd26196",
        "inchikey": "HAMRDPXCYXXHDV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "alpha-oxo-1-carboxy-4-tetrahydrothiopyranpropanoate S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:2.60;1:14:3.66",
        "pkb": "1:10:-9.69;1:15:-8.03",
        "smiles": "O=C([O-])C(=O)CC1(C(=O)[O-])CCS(=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide; alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoic acid S-oxide",
            "EcoCyc: CPD0-1525",
            "MetaCyc: CPD0-1525"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8O6S",
        "id": "cpd26197",
        "inchikey": "CASDQHBWCWAVHW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:2.53;1:14:3.55",
        "pkb": "1:10:-9.73;1:15:-5.69",
        "smiles": "O=C([O-])C(=O)CC1(C(=O)[O-])C=CS(=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R,6S)-3-fluoro-2,6-diaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,6S)-3-fluoro-2,6-diaminopimelate",
            "CornCyc: CPD0-1530",
            "EcoCyc: CPD0-1530",
            "MetaCyc: CPD0-1530",
            "SoyCyc: CPD0-1530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13FN2O4",
        "id": "cpd26198",
        "inchikey": "ZQKLVBKCIIPVLC-WISUUJSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "(2R,3R,6S)-3-fluoro-2,6-diaminopimelate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:2.56;1:13:1.84",
        "pkb": "1:9:9.55;1:10:8.32",
        "smiles": "[NH3+][C@@H](CC[C@@H](F)[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S,6S)-3-fluoro-2,6-diaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S,6S)-3-fluoro-2,6-diaminopimelate",
            "CornCyc: CPD0-1532",
            "EcoCyc: CPD0-1532",
            "MetaCyc: CPD0-1532",
            "SoyCyc: CPD0-1532"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13FN2O4",
        "id": "cpd26199",
        "inchikey": "ZQKLVBKCIIPVLC-VAYJURFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "(2S,3S,6S)-3-fluoro-2,6-diaminopimelate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:2.56;1:13:1.84",
        "pkb": "1:9:9.55;1:10:8.32",
        "smiles": "[NH3+][C@@H](CC[C@H](F)[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S,6S)-3-fluoro-2,6-diaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,6S)-3-fluoro-2,6-diaminopimelate",
            "CornCyc: CPD0-1533",
            "EcoCyc: CPD0-1533",
            "MetaCyc: CPD0-1533",
            "SoyCyc: CPD0-1533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13FN2O4",
        "id": "cpd26200",
        "inchikey": "ZQKLVBKCIIPVLC-YUPRTTJUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "(2R,3S,6S)-3-fluoro-2,6-diaminopimelate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:2.56;1:13:1.84",
        "pkb": "1:9:9.55;1:10:8.32",
        "smiles": "[NH3+][C@@H](CC[C@H](F)[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R,6S)-2,6-diamino-3-hydroxydiaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,6S)-2,6-diamino-3-hydroxydiaminopimelate",
            "CornCyc: CPD0-1535",
            "EcoCyc: CPD0-1535",
            "MetaCyc: CPD0-1535",
            "SoyCyc: CPD0-1535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.22,
        "deltagerr": 0.61,
        "formula": "C7H14N2O5",
        "id": "cpd26201",
        "inchikey": "JHMRHRMTDUWTBU-DSDZBIDZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "(2S,3R,6S)-2,6-diamino-3-hydroxydiaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.63;1:12:2.39;1:14:1.67",
        "pkb": "1:8:9.42;1:9:8.79;1:10:-3.09",
        "smiles": "[NH3+][C@@H](CCC(O)[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S,6S)-2,6-diamino-3-hydroxy-diaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,6S)-2,6-diamino-3-hydroxy-diaminopimelate",
            "CornCyc: CPD0-1536",
            "EcoCyc: CPD0-1536",
            "MetaCyc: CPD0-1536",
            "SoyCyc: CPD0-1536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.22,
        "deltagerr": 0.61,
        "formula": "C7H14N2O5",
        "id": "cpd26202",
        "inchikey": "JHMRHRMTDUWTBU-VAYJURFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "(2R,3S,6S)-2,6-diamino-3-hydroxy-diaminopimelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.63;1:11:2.39;1:13:1.67",
        "pkb": "1:8:9.42;1:9:8.79;1:10:-3.09",
        "smiles": "[NH3+][C@@H](CC[C@H](O)[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate; 2-(4-amino-4-carboxybutyl)aziridine-2-carboxylic acid; aziridino-DAP",
            "CornCyc: CPD0-1537",
            "EcoCyc: CPD0-1537",
            "MetaCyc: CPD0-1537",
            "PlantCyc: CPD0-1537",
            "SoyCyc: CPD0-1537"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.41,
        "deltagerr": 2.21,
        "formula": "C8H14N2O4",
        "id": "cpd26203",
        "inchikey": "PZLRXNWCQLUSBF-XNCJUZBTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.0,
        "name": "2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.63;1:13:2.94",
        "pkb": "1:9:9.53;1:10:6.67",
        "smiles": "[NH3+][C@@H](CCC[C@@]1(C(=O)[O-])C[NH2+]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-amino-2-carboxyethane-sulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-amino-2-carboxyethane-sulfonamide",
            "CornCyc: CPD0-1540",
            "EcoCyc: CPD0-1540",
            "MetaCyc: CPD0-1540"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H8N2O4S",
        "id": "cpd26204",
        "inchikey": "WDOCIKSRUBWQFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "L-2-amino-2-carboxyethane-sulfonamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.74;1:7:1.32",
        "pkb": "1:4:7.90",
        "smiles": "NS(=O)(=O)CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-diazo-4-oxo-norvaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-diazo-4-oxo-norvaline",
            "CornCyc: CPD0-1541",
            "EcoCyc: CPD0-1541",
            "MetaCyc: CPD0-1541"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8N3O3",
        "id": "cpd26205",
        "inchikey": "DJBUTWZIMBKSOL-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.0,
        "name": "5-diazo-4-oxo-norvaline",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.09;1:7:9.28;1:10:1.72",
        "pkb": "1:6:8.67;1:7:-9.20",
        "smiles": "N=[N+]=CC(=O)CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methyl-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-methyl-L-tryptophan",
            "EcoCyc: CPD0-1544",
            "MetaCyc: CPD0-1544"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.99,
        "deltagerr": 1.15,
        "formula": "C12H14N2O2",
        "id": "cpd26206",
        "inchikey": "KBOZNJNHBBROHM-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "7-methyl-L-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.51;1:15:2.63",
        "pkb": "1:13:9.41",
        "smiles": "Cc1cccc2c(C[C@H]([NH3+])C(=O)[O-])c[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "penem CGP31608",
        "abstract_compound": null,
        "aliases": [
            "Name: penem CGP31608",
            "EcoCyc: CPD0-1545",
            "MetaCyc: CPD0-1545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -115.49,
        "deltagerr": 1.77,
        "formula": "C9H12N2O4S",
        "id": "cpd26207",
        "inchikey": "RXCNILVLOHRALM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "penem CGP31608",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:17.41;1:12:14.90;1:14:3.66",
        "pkb": "1:10:8.65;1:12:-2.81",
        "smiles": "CC(O)C1C(=O)N2C(C(=O)[O-])=C(C[NH3+])SC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bolton and Hunter derivative of ampicillin",
        "abstract_compound": null,
        "aliases": [
            "Name: bolton and Hunter derivative of ampicillin",
            "EcoCyc: CPD0-1546",
            "MetaCyc: CPD0-1546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26208",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "bolton and Hunter derivative of ampicillin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-1551",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1551",
            "MetaCyc: CPD0-1551"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.2,
        "deltagerr": 0.17,
        "formula": "C3H6O3",
        "id": "cpd26209",
        "inchikey": "MNQZXJOMYWMBOU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0,
        "name": "CPD0-1551",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.45;1:6:12.84",
        "pkb": "1:4:-7.62;1:5:-3.00;1:6:-3.74",
        "smiles": "O=CC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-propylphosphoenolpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-propylphosphoenolpyruvate",
            "EcoCyc: CPD0-1554",
            "MetaCyc: CPD0-1554"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -222.67,
        "deltagerr": 0.51,
        "formula": "C6H8O6P",
        "id": "cpd26210",
        "inchikey": "LBHRVXNJFHUZKK-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "3-propylphosphoenolpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.69;1:10:0.84;1:11:6.08",
        "pkb": "",
        "smiles": "CCCC=C(OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylphosphoenolpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylphosphoenolpyruvate; phosphoenol-2-oxobutyrate",
            "EcoCyc: CPD0-1555",
            "MetaCyc: CPD0-1555"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -264.99,
        "deltagerr": 0.47,
        "formula": "C4H4O6P",
        "id": "cpd26211",
        "inchikey": "FGYIHYXZLMDROB-IHWYPQMZSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "3-methylphosphoenolpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.48;1:8:0.85;1:9:6.10",
        "pkb": "",
        "smiles": "C/C=C(\\OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-, (S)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-, (S)-; Dihydrophenylalanine; L-3-(2,5-Cyclohexadienyl)alanine; L-dihydrophenylalanine",
            "EcoCyc: CPD0-1557",
            "MetaCyc: CPD0-1557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.97,
        "deltagerr": 2.27,
        "formula": "C9H13NO2",
        "id": "cpd26212",
        "inchikey": "IZKPUUZAGQLNCR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.0,
        "name": "1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-, (S)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.59",
        "pkb": "1:10:9.50",
        "smiles": "[NH3+]C(CC1C=CCC=C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-2-thienyl-D,L-Alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-2-thienyl-D,L-Alanine",
            "EcoCyc: CPD0-1558",
            "MetaCyc: CPD0-1558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.8,
        "deltagerr": 1.26,
        "formula": "C7H9NO2S",
        "id": "cpd26213",
        "inchikey": "WTOFYLAWDLQMBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.0,
        "name": "beta-2-thienyl-D,L-Alanine",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:9:2.60",
        "pkb": "1:8:9.27",
        "smiles": "[NH3+]C(Cc1cccs1)C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "D-cystine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-cystine",
            "EcoCyc: CPD0-1564",
            "MetaCyc: CPD0-1564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.4,
        "deltagerr": 1.49,
        "formula": "C6H12N2O4S2",
        "id": "cpd26214",
        "inchikey": "LEVWYRKDKASIDU-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "D-cystine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.56;1:12:2.27",
        "pkb": "1:7:9.34;1:8:8.74",
        "smiles": "[NH3+][C@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-benzyl-D-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-benzyl-D-cysteine",
            "EcoCyc: CPD0-1565",
            "MetaCyc: CPD0-1565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.36,
        "deltagerr": 1.1,
        "formula": "C10H13NO2S",
        "id": "cpd26215",
        "inchikey": "GHBAYRBVXCRIHT-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0,
        "name": "S-benzyl-D-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.42",
        "pkb": "1:11:9.14",
        "smiles": "[NH3+][C@H](CSCc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-phenyl-D-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-phenyl-D-cysteine",
            "EcoCyc: CPD0-1566",
            "MetaCyc: CPD0-1566"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.2,
        "deltagerr": 1.1,
        "formula": "C9H11NO2S",
        "id": "cpd26216",
        "inchikey": "XYUBQWNJDIAEES-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.0,
        "name": "S-phenyl-D-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.19",
        "pkb": "1:10:9.09",
        "smiles": "[NH3+][C@H](CSc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sn-butyl-D-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: sn-butyl-D-cysteine",
            "EcoCyc: CPD0-1567",
            "MetaCyc: CPD0-1567"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.78,
        "deltagerr": 0.97,
        "formula": "C7H15NO2S",
        "id": "cpd26217",
        "inchikey": "FFGXHYXBEDRCNM-ZCFIWIBFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "sn-butyl-D-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.68",
        "pkb": "1:8:9.14",
        "smiles": "CCCCSC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-propyl-D-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-propyl-D-cysteine",
            "EcoCyc: CPD0-1568",
            "MetaCyc: CPD0-1568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.62,
        "deltagerr": 0.95,
        "formula": "C6H13NO2S",
        "id": "cpd26218",
        "inchikey": "WAAGBMYUYFBZIW-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "S-propyl-D-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.62",
        "pkb": "1:7:9.14",
        "smiles": "CCCSC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-methyl-D-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-methyl-D-cysteine",
            "EcoCyc: CPD0-1570",
            "MetaCyc: CPD0-1570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.3,
        "deltagerr": 0.93,
        "formula": "C4H9NO2S",
        "id": "cpd26219",
        "inchikey": "IDIDJDIHTAOVLG-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "S-methyl-D-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.44",
        "pkb": "1:5:9.15",
        "smiles": "CSC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-thiazolidine-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-thiazolidine-4-carboxylate; T4C; gamma-thioproline",
            "EcoCyc: CPD0-1571",
            "MetaCyc: CPD0-1571",
            "PlantCyc: CPD0-1571"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -65.0,
        "deltagerr": 1.04,
        "formula": "C4H7NO2S",
        "id": "cpd26220",
        "inchikey": "DZLNHFMRPBPULJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "L-thiazolidine-4-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:2.59",
        "pkb": "1:5:7.70",
        "smiles": "O=C([O-])C1CSC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-1572",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1572",
            "EcoCyc: CPD0-1572",
            "MetaCyc: CPD0-1572"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -34.28,
        "deltagerr": 1.03,
        "formula": "C5H7O3",
        "id": "cpd26221",
        "inchikey": "UJJLJRQIPMGXEZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "CPD0-1572",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.83",
        "pkb": "1:8:-4.21",
        "smiles": "O=C([O-])C1CCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DDF",
        "abstract_compound": null,
        "aliases": [
            "Name: DDF; N10-formyl-2,4-diaminodideazafolate",
            "EcoCyc: CPD0-1574",
            "MetaCyc: CPD0-1574"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -159.99,
        "deltagerr": 2.68,
        "formula": "C22H22N5O7",
        "id": "cpd26222",
        "inchikey": "DZRNFMWYICVPEX-KKFHFHRHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "DDF",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:11.40;1:29:3.74;1:31:13.09;1:34:2.61",
        "pkb": "1:23:-4.77;1:24:7.59;1:25:5.23;1:31:-3.64",
        "smiles": "Nc1nc2ccc(CN(C=O)c3ccc(C(O)[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N10 -[5-'phosphoribosyl-1'-beta-aminocarbonylmethyl-1-thioacetyl]-5,8-dideazafolate",
        "abstract_compound": null,
        "aliases": [
            "Name: N10 -[5-'phosphoribosyl-1'-beta-aminocarbonylmethyl-1-thioacetyl]-5,8-dideazafolate; beta-TGDDF; beta-thiogardideazafolate",
            "EcoCyc: CPD0-1575",
            "MetaCyc: CPD0-1575"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -535.7,
        "deltagerr": 3.4,
        "formula": "C29H29N6O15PS",
        "id": "cpd26223",
        "inchikey": "MEHLTSQZYXHFJH-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 768.0,
        "name": "N10 -[5-'phosphoribosyl-1'-beta-aminocarbonylmethyl-1-thioacetyl]-5,8-dideazafolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:10.96;1:34:11.54;1:38:3.95;1:40:13.68;1:41:12.29;1:45:3.13;1:46:1.14;1:48:6.21",
        "pkb": "1:40:-3.81;1:41:-3.98",
        "smiles": "Nc1nc2ccc(CN(C(=O)CSCC(=O)NC3OC(OP(=O)([O-])[O-])C(O)C3O)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N10-(bromoacetyl)-5,8-dideazafolate",
        "abstract_compound": null,
        "aliases": [
            "Name: N10-(bromoacetyl)-5,8-dideazafolate",
            "EcoCyc: CPD0-1576",
            "MetaCyc: CPD0-1576"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H20BrN5O7",
        "id": "cpd26224",
        "inchikey": "WQQZMTLUQMKEPJ-KRWDZBQOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "N10-(bromoacetyl)-5,8-dideazafolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:15.02;1:28:11.41;1:31:3.92;1:35:3.12",
        "pkb": "1:25:-4.71;1:27:4.97;1:33:-1.22",
        "smiles": "Nc1nc2ccc(CN(C(=O)CBr)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-diaminopropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-diaminopropanoate; 1,2-diaminopropionate; 1,2-diaminopropionic acid; alaninamide",
            "CornCyc: CPD0-1578",
            "EcoCyc: CPD0-1578",
            "MetaCyc: CPD0-1578",
            "PlantCyc: CPD0-1578",
            "SoyCyc: CPD0-1578"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 39.96,
        "deltagerr": 0.68,
        "formula": "C3H9N2O",
        "id": "cpd26225",
        "inchikey": "HQMLIDZJXVVKCW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "1,2-diaminopropionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.47",
        "pkb": "1:4:8.40;1:6:-4.29",
        "smiles": "CC([NH3+])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans-decen-4-ynoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans-decen-4-ynoyl-CoA",
            "EcoCyc: CPD0-1580",
            "MetaCyc: CPD0-1580"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26226",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-trans-decen-4-ynoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine",
            "EcoCyc: CPD0-1584",
            "MetaCyc: CPD0-1584",
            "PlantCyc: CPD0-1584",
            "SoyCyc: CPD0-1584"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 37.87,
        "deltagerr": 2.61,
        "formula": "C23H33N4O3",
        "id": "cpd26227",
        "inchikey": "GKVIGLISMFSOPU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.46;1:25:18.02",
        "pkb": "1:24:-4.58;1:25:-5.35;1:26:7.65;1:27:0.99;1:28:-7.34;1:29:-3.84;1:30:-9.01",
        "smiles": "CCc1[nH+]c(N)nc(N)c1OCCCOc1ccccc1C1CCC(C(C)=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
            "EcoCyc: CPD0-1585",
            "MetaCyc: CPD0-1585",
            "SoyCyc: CPD0-1585"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20F3N4O2",
        "id": "cpd26228",
        "inchikey": "HVKMGDGEKJADAB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.04",
        "pkb": "1:20:-4.58;1:21:-5.35;1:22:7.65;1:23:0.99;1:24:-3.89;1:25:-9.00",
        "smiles": "CCc1[nH+]c(N)nc(N)c1OCCCOc1ccccc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-6-methyl-5,3'-(3-nitrophenoxy)prop-1'-yloxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-6-methyl-5,3'-(3-nitrophenoxy)prop-1'-yloxypyrimidine",
            "EcoCyc: CPD0-1586",
            "MetaCyc: CPD0-1586",
            "PlantCyc: CPD0-1586",
            "SoyCyc: CPD0-1586"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18N5O4",
        "id": "cpd26229",
        "inchikey": "KYIVIUPDTCMOIN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.0,
        "name": "2,4-diamino-6-methyl-5,3'-(3-nitrophenoxy)prop-1'-yloxypyrimidine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:18.06",
        "pkb": "1:15:-4.55;1:16:-5.33;1:17:7.81;1:18:1.07;1:22:-3.87;1:23:-9.00",
        "smiles": "Cc1[nH+]c(N)nc(N)c1OCCCOc1cccc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-6-methyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-6-methyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
            "EcoCyc: CPD0-1587",
            "MetaCyc: CPD0-1587",
            "SoyCyc: CPD0-1587"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18F3N4O2",
        "id": "cpd26230",
        "inchikey": "BOQULSHFABJIKN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "2,4-diamino-6-methyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.06",
        "pkb": "1:19:-4.55;1:20:-5.33;1:21:7.81;1:22:1.07;1:23:-3.89;1:24:-9.00",
        "smiles": "Cc1[nH+]c(N)nc(N)c1OCCCOc1ccccc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-6-methyl-5,3'-(3-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-6-methyl-5,3'-(3-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
            "EcoCyc: CPD0-1588",
            "MetaCyc: CPD0-1588",
            "SoyCyc: CPD0-1588"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18F3N4O2",
        "id": "cpd26231",
        "inchikey": "ZTHDNDKUAPDRQD-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.0,
        "name": "2,4-diamino-6-methyl-5,3'-(3-trifluoromethylphenoxy)prop-1'-yloxypyrimidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.06",
        "pkb": "1:19:-4.55;1:20:-5.33;1:21:7.81;1:22:1.07;1:23:-3.85;1:24:-9.00",
        "smiles": "Cc1[nH+]c(N)nc(N)c1OCCCOc1cccc(C(F)(F)F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "calcium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium Chloride; calcium chloride; calcium dichloride",
            "EcoCyc: CPD0-1589",
            "MetaCyc: CPD0-1589",
            "PlantCyc: CPD0-1589",
            "SoyCyc: CPD0-1589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CaCl2",
        "id": "cpd26232",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.986,
        "name": "calcium chloride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Cl-]~[Ca+2]~[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine",
            "EcoCyc: CPD0-1590",
            "MetaCyc: CPD0-1590",
            "SoyCyc: CPD0-1590"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 92.82,
        "deltagerr": 1.95,
        "formula": "C15H24N5",
        "id": "cpd26233",
        "inchikey": "PCJOVXVEEYNISX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:16.14",
        "pkb": "1:17:-8.93;1:18:8.36;1:19:5.97",
        "smiles": "CCCCc1ccc(N2C(N)=[NH+]C(N)=NC2(C)C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine",
            "EcoCyc: CPD0-1591",
            "MetaCyc: CPD0-1591",
            "PlantCyc: CPD0-1591",
            "SoyCyc: CPD0-1591"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 74.66,
        "deltagerr": 2.61,
        "formula": "C19H21N4O2",
        "id": "cpd26234",
        "inchikey": "XARRNBRDTOCYPU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.34",
        "pkb": "1:21:-6.48;1:22:7.16;1:23:0.10;1:24:-4.34;1:25:-4.61",
        "smiles": "COc1ccc(Cc2c[nH+]c(N)nc2N)cc1OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BaCl2",
        "abstract_compound": null,
        "aliases": [
            "Name: BaCl2; barium chloride",
            "EcoCyc: CPD0-1592",
            "MetaCyc: CPD0-1592",
            "PlantCyc: CPD0-1592",
            "SoyCyc: CPD0-1592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "BaCl2",
        "id": "cpd26235",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.246,
        "name": "BaCl2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Cl-]~[Ba+2]~[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-6-ethyl-5,3'-(2-trifluoromethyl-4-sulphonamidophenoxy)prop-1'-yloxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-6-ethyl-5,3'-(2-trifluoromethyl-4-sulphonamidophenoxy)prop-1'-yloxypyrimidine",
            "EcoCyc: CPD0-1594",
            "MetaCyc: CPD0-1594",
            "PlantCyc: CPD0-1594",
            "SoyCyc: CPD0-1594"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21F3N5O4S",
        "id": "cpd26236",
        "inchikey": "YPZHSOSGSVUVIV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.0,
        "name": "2,4-diamino-6-ethyl-5,3'-(2-trifluoromethyl-4-sulphonamidophenoxy)prop-1'-yloxypyrimidine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.04;1:22:10.32",
        "pkb": "1:20:-4.58;1:21:-5.35;1:23:7.65;1:24:0.99;1:27:-3.91;1:28:-9.00",
        "smiles": "CCc1[nH+]c(N)nc(N)c1OCCCOc1ccc(S(N)(=O)=O)cc1C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-formyl-tetrahydropterote",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-formyl-tetrahydropterote",
            "EcoCyc: CPD0-1596",
            "MetaCyc: CPD0-1596"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26237",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "10-formyl-tetrahydropterote",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-pteroylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-pteroylglutamate; 7,8-pteroylglutamic acid",
            "EcoCyc: CPD0-1597",
            "MetaCyc: CPD0-1597",
            "PlantCyc: CPD0-1597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26238",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7,8-pteroylglutamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "moiramide B",
        "abstract_compound": null,
        "aliases": [
            "Name: moiramide B",
            "EcoCyc: CPD0-1598",
            "MetaCyc: CPD0-1598",
            "PlantCyc: CPD0-1598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.75,
        "deltagerr": 2.33,
        "formula": "C25H31N3O5",
        "id": "cpd26239",
        "inchikey": "WMLLJSBRSSYYPT-PQUJRENYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "moiramide B",
        "notes": [
            "GC"
        ],
        "pka": "1:21:7.81;1:26:15.32;1:27:13.50;1:28:12.43",
        "pkb": "1:29:-0.34;1:30:-1.60",
        "smiles": "C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-azauridine diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-azauridine diphosphate",
            "EcoCyc: CPD0-1601",
            "MetaCyc: CPD0-1601"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -597.23,
        "deltagerr": 1.88,
        "formula": "C8H10N3O12P2",
        "id": "cpd26240",
        "inchikey": "IUAOARKCOADLMQ-SHUUEZRQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.0,
        "name": "6-azauridine diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:6.69;1:13:14.05;1:14:12.59;1:16:7.51;1:18:1.77;1:20:3.21",
        "pkb": "1:9:-7.51;1:13:-3.67;1:14:-3.81;1:22:-4.34",
        "smiles": "O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-butynoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-butynoate; 2-hydroxy-3-butynoic acid ethyl ester",
            "EcoCyc: CPD0-1604",
            "MetaCyc: CPD0-1604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.45,
        "deltagerr": 5.3,
        "formula": "C6H8O3",
        "id": "cpd26241",
        "inchikey": "GDWLVFKOPXSIAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "2-hydroxy-3-butynoate",
        "notes": [
            "GC"
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        "smiles": "C#CC(O)C(=O)OCC",
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        "abbreviation": "4-deoxypyridoxine",
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        "charge": 0,
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        "name": "4-deoxypyridoxine",
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        "pkb": "1:9:6.67;1:10:-2.92;1:11:-5.80",
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        "source": "Primary Database"
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        "abbreviation": "isopropyl 6-O-acetyl-beta-D-thiogalactopyranoside",
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        "formula": "C11H20O6S",
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        "name": "isopropyl 6-O-acetyl-beta-D-thiogalactopyranoside",
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            "EQU"
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        "smiles": "CC(=O)OCC1OC(SC(C)C)C(O)C(O)C1O",
        "source": "Primary Database"
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        "abbreviation": "MnSO4",
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            "EcoCyc: CPD0-1608",
            "MetaCyc: CPD0-1608"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
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        "name": "MnSO4",
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        "pka": "1:4:-3.03;1:5:1.90;2:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[Mn+2]",
        "source": "Primary Database"
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        "abbreviation": "1,10-phenanthroline N10-oxide",
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            "Name: 1,10-phenanthroline N10-oxide",
            "EcoCyc: CPD0-1609",
            "MetaCyc: CPD0-1609"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8N2O",
        "id": "cpd26245",
        "inchikey": "OFEFUDKSXOZQFL-UHFFFAOYSA-N",
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        "name": "1,10-phenanthroline N10-oxide",
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        "pkb": "1:13:2.35;1:15:-0.15",
        "smiles": "[O-][n+]1cccc2ccc3cccnc3c21",
        "source": "Primary Database"
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        "abbreviation": "4-deoxy-D-glucarate",
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            "EcoCyc: CPD0-1612",
            "MetaCyc: CPD0-1612"
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        "comprised_of": null,
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        "deltagerr": 0.35,
        "formula": "C6H8O7",
        "id": "cpd26246",
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        "linked_compound": null,
        "mass": 194.0,
        "name": "4-deoxy-D-glucarate",
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            "EQU"
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        "pka": "1:7:15.19;1:8:14.20;1:9:13.20;1:10:3.68;1:12:2.96",
        "pkb": "1:7:-3.30;1:8:-3.84;1:9:-4.22",
        "smiles": "O=C([O-])[C@@H](O)C[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "xylarohydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: xylarohydroxamate",
            "EcoCyc: CPD0-1613",
            "MetaCyc: CPD0-1613"
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        "comprised_of": null,
        "deltag": -266.06,
        "deltagerr": 0.95,
        "formula": "C5H8NO7",
        "id": "cpd26247",
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        "linked_compound": null,
        "mass": 195.0,
        "name": "xylarohydroxamate",
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        "pkb": "1:7:-3.79;1:8:-4.10;1:9:-4.26;1:13:-5.60",
        "smiles": "O=C(NO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylaspartate; alpha-methyl-DL-aspartate",
            "EcoCyc: CPD0-1614",
            "MetaCyc: CPD0-1614"
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        "charge": -1,
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        "deltag": -85.27,
        "deltagerr": 1.02,
        "formula": "C5H8NO4",
        "id": "cpd26248",
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        "linked_compound": null,
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        "name": "2-methylaspartate",
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            "EQU"
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        "pkb": "1:6:9.86",
        "smiles": "CC([NH3+])(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "S-2,3-dicarboxyaziridine",
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            "Name: S-2,3-dicarboxyaziridine",
            "EcoCyc: CPD0-1616",
            "MetaCyc: CPD0-1616"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -126.29,
        "deltagerr": 2.19,
        "formula": "C4H4NO4",
        "id": "cpd26249",
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        "name": "S-2,3-dicarboxyaziridine",
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        "pkb": "1:5:7.94",
        "smiles": "O=C([O-])C1[NH2+]C1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(phosphonacetyl)-L-aspartate",
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            "Name: N-(phosphonacetyl)-L-aspartate",
            "AraCyc: CPD0-1617",
            "EcoCyc: CPD0-1617",
            "MetaCyc: CPD0-1617"
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        "deltag": -324.88,
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        "formula": "C6H7NO8P",
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        "linked_compound": null,
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        "name": "N-(phosphonacetyl)-L-aspartate",
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        "smiles": "O=C([O-])C[C@H](NC(=O)CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "aurovertin",
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        "aliases": [
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            "EcoCyc: CPD0-1618",
            "MetaCyc: CPD0-1618"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": null,
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        "mass": 10000000.0,
        "name": "aurovertin",
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        "source": "Primary Database"
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        "abbreviation": "efrapeptin",
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            "EcoCyc: CPD0-1620",
            "MetaCyc: CPD0-1620"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26252",
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        "mass": 10000000.0,
        "name": "efrapeptin",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrafluoroaluminate anion",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrafluoroaluminate anion; fluoroaluminate",
            "EcoCyc: CPD0-1624",
            "MetaCyc: CPD0-1624"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "AlF4",
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        "linked_compound": null,
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        "name": "Tetrafluoroaluminate anion",
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        "pkb": "",
        "smiles": "F[AlH3-](F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-diazo-5-oxo-norvaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-diazo-5-oxo-norvaline",
            "AraCyc: CPD0-1628",
            "EcoCyc: CPD0-1628",
            "MetaCyc: CPD0-1628",
            "PlantCyc: CPD0-1628"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": null,
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        "mass": 10000000.0,
        "name": "6-diazo-5-oxo-norvaline",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ADP-diglyceride",
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        "aliases": [
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            "EcoCyc: CPD0-1630",
            "MetaCyc: CPD0-1630",
            "SoyCyc: CPD0-1630"
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        "charge": -2,
        "comprised_of": null,
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        "name": "ADP-diglyceride",
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        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OC(*)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "A9145C",
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        "aliases": [
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            "EcoCyc: CPD0-1631",
            "MetaCyc: CPD0-1631"
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        "formula": "C15H22N7O5",
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        "pka": "1:23:13.81;1:24:12.34;1:25:1.90",
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        "smiles": "Nc1ncnc2c1ncn2C1O/C(=C/C([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxyquinoline N oxide",
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        "aliases": [
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            "EcoCyc: CPD0-1633",
            "MetaCyc: CPD0-1633"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7NO2",
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        "linked_compound": null,
        "mass": 161.0,
        "name": "hydroxyquinoline N oxide",
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        "pka": "1:11:8.59",
        "pkb": "1:11:-5.32;1:12:0.30",
        "smiles": "[O-][n+]1cccc2cccc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MgATP2",
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            "Name: MgATP2; MgATP2-",
            "EcoCyc: CPD0-1634",
            "MetaCyc: CPD0-1634"
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        "formula": "C10H13MgN5O13P3",
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        "mass": 527.45703,
        "name": "MgATP2",
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        "pka": "1:3:3.29;1:22:12.60;1:25:0.90;1:29:7.42;1:30:1.55;2:1:3.09",
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        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formycin 5'-PO4",
        "abstract_compound": null,
        "aliases": [
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            "EcoCyc: CPD0-1635",
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        "charge": -2,
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        "linked_compound": null,
        "mass": 347.0,
        "name": "formycin 5'-PO4",
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        "smiles": "Nc1ncnc2c(C3OC(COP(=O)([O-])[O-])C(O)C3O)n[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trifluoroalanine",
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        "aliases": [
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            "AraCyc: CPD0-1636",
            "EcoCyc: CPD0-1636",
            "MetaCyc: CPD0-1636"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3F3NO2",
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        "name": "trifluoroalanine",
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        "pka": "1:1:11.40;1:8:1.02",
        "pkb": "1:7:4.73",
        "smiles": "NC(C(=O)[O-])C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-alpha-acetyl-DL-norvaline",
        "abstract_compound": null,
        "aliases": [
            "Name: N-alpha-acetyl-DL-norvaline",
            "EcoCyc: CPD0-1641",
            "MetaCyc: CPD0-1641"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 3.87,
        "deltagerr": 0.49,
        "formula": "C7H12NO3",
        "id": "cpd26261",
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        "linked_compound": null,
        "mass": 159.0,
        "name": "N-alpha-acetyl-DL-norvaline",
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        "pka": "1:8:15.84;1:11:4.12",
        "pkb": "1:9:-1.80",
        "smiles": "CCCC(NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Nitro-5-thiocyanobenzoic acid",
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        "aliases": [
            "Name: 2-Nitro-5-thiocyanobenzoic acid; 2-nitro-5-thiocyanobenzoate",
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        "charge": -1,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 224.0,
        "name": "2-Nitro-5-thiocyanobenzoic acid",
        "notes": [
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        "pka": "1:11:0.97",
        "pkb": "",
        "smiles": "N#CSc1ccc([N+](=O)[O-])c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramic acid-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-muramate 1-phosphate; N-acetylmuramic acid 1-phosphate; N-acetylmuramic acid-1-phosphate; N-acetylmuraminate 1-phosphate",
            "EcoCyc: CPD0-1643",
            "MetaCyc: CPD0-1643"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -310.18,
        "deltagerr": 0.72,
        "formula": "C11H17NO11P",
        "id": "cpd26263",
        "inchikey": "DTSXRQWOCZUNPL-YVNCZSHWSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.0,
        "name": "N-acetylmuramic acid-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.30;1:13:14.70;1:15:13.16;1:16:3.59;1:18:1.17;1:20:6.30",
        "pkb": "1:13:-2.98;1:14:-1.57;1:15:-3.64",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-aminoethyl-2,6-anhydro-3,8-dideoxy-D-glycero-D-talo-octonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-aminoethyl-2,6-anhydro-3,8-dideoxy-D-glycero-D-talo-octonate; 8-aminoethyl-2,6-anhydro-3,8-dideoxy-D-glycero-D-talo-octonic acid",
            "EcoCyc: CPD0-1647",
            "MetaCyc: CPD0-1647",
            "PlantCyc: CPD0-1647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.26,
        "deltagerr": 0.52,
        "formula": "C8H15NO6",
        "id": "cpd26264",
        "inchikey": "JOMLPRUJCYAJKS-XUUWZHRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "8-aminoethyl-2,6-anhydro-3,8-dideoxy-D-glycero-D-talo-octonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.99;1:11:13.90;1:12:13.01;1:14:3.36",
        "pkb": "1:9:9.21;1:10:-3.23;1:11:-3.34;1:12:-3.61;1:15:-4.46",
        "smiles": "[NH3+]C[C@@H](O)[C@H]1O[C@H](C(=O)[O-])C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-(phosphomethylphosphinyl)propanoate; 2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate; 2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoic acid",
            "AraCyc: CPD0-1650",
            "CornCyc: CPD0-1650",
            "EcoCyc: CPD0-1650",
            "MetaCyc: CPD0-1650",
            "PlantCyc: CPD0-1650"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9NO7P2",
        "id": "cpd26265",
        "inchikey": "UXBKWDOSNBQQLQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0,
        "name": "2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.52;1:8:1.09;1:10:8.36;1:11:1.81",
        "pkb": "1:5:9.73",
        "smiles": "[NH3+]C(CP(=O)([O-])CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MgADP",
        "abstract_compound": null,
        "aliases": [
            "Name: MgADP",
            "EcoCyc: CPD0-1651",
            "MetaCyc: CPD0-1651",
            "PlantCyc: CPD0-1651",
            "SoyCyc: CPD0-1651"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -340.82,
        "deltagerr": 0.64,
        "formula": "C10H13MgN5O10P2",
        "id": "cpd26266",
        "inchikey": "SVSKFMJQWMZCRD-MCDZGGTQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.485,
        "name": "MgADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:13.98;1:3:2.22;1:22:12.46;1:25:7.42;1:27:1.77;2:1:3.09",
        "pkb": "1:2:-3.67;1:6:-1.05;1:7:-7.46;1:18:4.93;1:22:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Mg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N(6)-methylformycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: N(6)-methylformycin A",
            "EcoCyc: CPD0-1653",
            "MetaCyc: CPD0-1653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.68,
        "deltagerr": 3.02,
        "formula": "C11H15N5O4",
        "id": "cpd26267",
        "inchikey": "MZVZLZFBHQNYSK-FUNCZZAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.0,
        "name": "N(6)-methylformycin A",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.80;1:18:13.96;1:19:12.58",
        "pkb": "1:12:-9.22;1:13:-1.89;1:15:0.49;1:17:-2.98;1:18:-3.65;1:19:-3.78;1:20:-4.98",
        "smiles": "Cn1cnc2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nnc-2c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Mannonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Mannonamide; D-Mannonic amide; mannonic amide",
            "EcoCyc: CPD0-1655",
            "MetaCyc: CPD0-1655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.81,
        "deltagerr": 0.55,
        "formula": "C6H13NO6",
        "id": "cpd26268",
        "inchikey": "JCZPMGDSEAFWDY-MBMOQRBOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "D-Mannonamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.62;1:8:15.75;1:9:13.99;1:10:14.94;1:11:12.01;1:12:12.98",
        "pkb": "1:8:-2.97;1:9:-3.52;1:10:-3.65;1:11:-3.71;1:12:-4.05;1:13:-7.37",
        "smiles": "NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,5-tetrahydroxy-6-oxo-hexanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,5-tetrahydroxy-6-oxo-hexanamide; D-Glucuronic acid amide; D-glucuronic amide; Glucuronamide; Guronamin; glucuronamide",
            "EcoCyc: CPD0-1656",
            "MetaCyc: CPD0-1656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.13,
        "deltagerr": 0.52,
        "formula": "C6H11NO6",
        "id": "cpd26269",
        "inchikey": "VOIFKEWOFUNPBN-QIUUJYRFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "2,3,4,5-tetrahydroxy-6-oxo-hexanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.72;1:8:14.78;1:9:12.62;1:10:13.54;1:12:11.29",
        "pkb": "1:8:-3.69;1:9:-3.72;1:10:-3.94;1:11:-7.44;1:12:-4.40;1:13:-4.44",
        "smiles": "NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AA",
        "abstract_compound": null,
        "aliases": [
            "Name: AA; alpha -allenylagmatine",
            "EcoCyc: CPD0-1659",
            "MetaCyc: CPD0-1659",
            "PlantCyc: CPD0-1659"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H18N4",
        "id": "cpd26270",
        "inchikey": "JCEZJHOHMHDSJO-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "AA",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:9.12;1:11:12.43;1:12:-0.55",
        "smiles": "C=C=CC([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EA",
        "abstract_compound": null,
        "aliases": [
            "Name: EA; alpha -ethynylagmatine",
            "EcoCyc: CPD0-1660",
            "MetaCyc: CPD0-1660",
            "PlantCyc: CPD0-1660"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 111.63,
        "deltagerr": 5.5,
        "formula": "C7H16N4",
        "id": "cpd26271",
        "inchikey": "VPTPVJMIJOZPON-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "EA",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:8.80;1:10:12.50;1:11:-0.57",
        "smiles": "C#CC([NH3+])CCCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FMA",
        "abstract_compound": null,
        "aliases": [
            "Name: FMA; alpha-monofluoromethylagmatine",
            "EcoCyc: CPD0-1661",
            "MetaCyc: CPD0-1661",
            "PlantCyc: CPD0-1661"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H17FN4",
        "id": "cpd26272",
        "inchikey": "SUJCPTTWZVYXRT-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "FMA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:8.76;1:10:12.42;1:11:-0.55",
        "smiles": "NC(=[NH2+])NCCCC([NH3+])CF",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MFMA",
        "abstract_compound": null,
        "aliases": [
            "Name: MFMA; alpha-monofluoromethylarginine",
            "EcoCyc: CPD0-1662",
            "MetaCyc: CPD0-1662",
            "PlantCyc: CPD0-1662"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H16FN4O2",
        "id": "cpd26273",
        "inchikey": "ZAJPVQSJWGQONE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.0,
        "name": "MFMA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:2.40",
        "pkb": "1:10:12.30;1:11:8.20;1:12:-0.51",
        "smiles": "NC(=[NH2+])NCCCC([NH3+])(CF)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DFMA",
        "abstract_compound": null,
        "aliases": [
            "Name: DFMA; alpha-difluoromethylarginine",
            "EcoCyc: CPD0-1663",
            "MetaCyc: CPD0-1663",
            "PlantCyc: CPD0-1663"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H15F2N4O2",
        "id": "cpd26274",
        "inchikey": "YEORLXJBCPPSOC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "DFMA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:2.22",
        "pkb": "1:11:12.21;1:12:6.93;1:13:-0.49",
        "smiles": "NC(=[NH2+])NCCCC([NH3+])(C(=O)[O-])C(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-alpha-monofluoromethyl-3,4-dehydroarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-alpha-monofluoromethyl-3,4-dehydroarginine; (E)-alpha-monofluoromethyldehydroarginine; delta-MFMA",
            "EcoCyc: CPD0-1664",
            "MetaCyc: CPD0-1664",
            "PlantCyc: CPD0-1664"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14FN4O2",
        "id": "cpd26275",
        "inchikey": "UDWPEHOXJIIOEY-OWOJBTEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "(E)-alpha-monofluoromethyl-3,4-dehydroarginine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:2.27",
        "pkb": "1:10:12.06;1:11:7.61;1:12:-1.33",
        "smiles": "NC(=[NH2+])NC/C=C/C([NH3+])(CF)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl-alpha -D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl-alpha -D-glucoside",
            "EcoCyc: CPD0-1665",
            "MetaCyc: CPD0-1665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -180.43,
        "deltagerr": 1.5,
        "formula": "C7H14O5",
        "id": "cpd26276",
        "inchikey": "VUWMDLRKEQUSPZ-XUUWZHRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "methyl-alpha -D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.10;1:9:13.52;1:10:12.61;1:11:14.49",
        "pkb": "1:8:-2.98;1:9:-3.61;1:10:-3.64;1:11:-3.64;1:12:-4.22",
        "smiles": "C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl-alpha-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl-alpha-D-glucoside",
            "EcoCyc: CPD0-1668",
            "MetaCyc: CPD0-1668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.7,
        "deltagerr": 1.1,
        "formula": "C12H16O6",
        "id": "cpd26277",
        "inchikey": "NEZJDVYDSZTRFS-ZIQFBCGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.0,
        "name": "phenyl-alpha-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.03;1:14:13.20;1:15:14.42;1:16:12.20",
        "pkb": "1:13:-2.98;1:14:-3.65;1:15:-3.68;1:16:-3.95;1:17:-5.36;1:18:-4.30",
        "smiles": "OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta -methyl maltoside",
        "abstract_compound": null,
        "aliases": [
            "Name: beta -methyl maltoside",
            "EcoCyc: CPD0-1669",
            "MetaCyc: CPD0-1669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.62,
        "deltagerr": 0.73,
        "formula": "C13H24O11",
        "id": "cpd26278",
        "inchikey": "FHNIYFZSHCGBPP-BCSARIKRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.0,
        "name": "beta -methyl maltoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.19;1:15:14.72;1:16:13.16;1:17:14.32;1:18:13.80;1:19:11.94;1:20:12.49",
        "pkb": "1:14:-2.98;1:15:-2.98;1:16:-3.65;1:17:-3.68;1:18:-3.69;1:19:-3.95;1:20:-3.95;1:21:-4.31",
        "smiles": "CO[C@@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carboxymethyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: carboxymethyl-CoA; carboxymethyl-coenzyme A; s-(carboxymethyl)-coenzyme A",
            "AraCyc: CPD0-1673",
            "EcoCyc: CPD0-1673",
            "MetaCyc: CPD0-1673",
            "PlantCyc: CPD0-1673",
            "SoyCyc: CPD0-1673"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -495.19,
        "deltagerr": 1.86,
        "formula": "C23H33N7O18P3S",
        "id": "cpd26279",
        "inchikey": "OBUOSIHPWVNVJN-GRFIIANRSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 825.0,
        "name": "carboxymethyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:4.14;1:37:0.92;1:39:5.95;1:40:0.83;1:42:3.22",
        "pkb": "1:27:4.95;1:28:-7.46;1:29:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butyrylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: butyrylcholine",
            "EcoCyc: CPD0-1675",
            "MetaCyc: CPD0-1675"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -22.02,
        "deltagerr": 2.05,
        "formula": "C9H20NO2",
        "id": "cpd26280",
        "inchikey": "YRIBGSCJIMXMPJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "butyrylcholine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-7.05",
        "smiles": "CCCC(=O)OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TMAH",
        "abstract_compound": null,
        "aliases": [
            "Name: TMAH; tetramethylammonium hydroxide",
            "EcoCyc: CPD0-1676",
            "MetaCyc: CPD0-1676"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 46.8,
        "deltagerr": 1.98,
        "formula": "C4H14NO",
        "id": "cpd26281",
        "inchikey": "WGTYBPLFGIVFAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 91.152,
        "name": "TMAH",
        "notes": [
            "GC"
        ],
        "pka": "2:1:15.70",
        "pkb": "2:1:-1.80",
        "smiles": "C[N+](C)(C)C.O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trimethylacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: trimethylacetaldehyde",
            "EcoCyc: CPD0-1678",
            "MetaCyc: CPD0-1678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.15,
        "deltagerr": 1.07,
        "formula": "C5H10O",
        "id": "cpd26282",
        "inchikey": "FJJYHTVHBVXEEQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.0,
        "name": "trimethylacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.08",
        "smiles": "CC(C)(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cycloheptadienyl",
        "abstract_compound": null,
        "aliases": [
            "Name: cycloheptadienyl",
            "EcoCyc: CPD0-1681",
            "MetaCyc: CPD0-1681",
            "PlantCyc: CPD0-1681"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -43.67,
        "deltagerr": 1.83,
        "formula": "C11H10O5",
        "id": "cpd26283",
        "inchikey": "VJFDVDXXJRSPLZ-VIFPVBQESA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0,
        "name": "cycloheptadienyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.38;1:14:4.17",
        "pkb": "1:16:-5.06",
        "smiles": "C=C(O[C@@H]1C=C(C(=O)[O-])C=CCC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-1683",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-1683; phosphoenol-2-oxobutanoate",
            "EcoCyc: CPD0-1683",
            "MetaCyc: CPD0-1683",
            "PlantCyc: CPD0-1683",
            "SoyCyc: CPD0-1683"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -263.01,
        "deltagerr": 0.32,
        "formula": "C4H6O6P",
        "id": "cpd26284",
        "inchikey": "OETAGSCBSKODFW-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.0,
        "name": "CPD0-1683",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:3.83;1:8:1.14;1:9:6.34",
        "pkb": "",
        "smiles": "CCC(OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BESPM",
        "abstract_compound": null,
        "aliases": [
            "Name: BESPM; N1, N12-bis(ethyl)spermine",
            "EcoCyc: CPD0-1684",
            "MetaCyc: CPD0-1684"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 388.15,
        "deltagerr": 4.31,
        "formula": "C14H38N4",
        "id": "cpd26285",
        "inchikey": "PGMIWVSHZMWSSI-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0,
        "name": "BESPM",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:10.92;1:16:8.70;1:17:10.32;1:18:8.11",
        "smiles": "CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BESPD",
        "abstract_compound": null,
        "aliases": [
            "Name: BESPD; N1, N8-bis(ethyl)spermidine",
            "EcoCyc: CPD0-1685",
            "MetaCyc: CPD0-1685"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 213.56,
        "deltagerr": 1.65,
        "formula": "C13H28N3O2",
        "id": "cpd26286",
        "inchikey": "LOGGQZPSIXJUSA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.0,
        "name": "BESPD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.49;1:16:16.04",
        "pkb": "1:14:10.18;1:17:-1.08;1:18:-1.69",
        "smiles": "CCC(=O)NCCCC[NH2+]CCCNC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-undecyl-2-hydroxyl-1,4-naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-undecyl-2-hydroxyl-1,4-naphthoquinone; UHNQ",
            "CornCyc: CPD0-1689",
            "EcoCyc: CPD0-1689",
            "MetaCyc: CPD0-1689",
            "PlantCyc: CPD0-1689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 270.24,
        "deltagerr": 2.33,
        "formula": "C22H30O2",
        "id": "cpd26287",
        "inchikey": "ANINJZDEPNDTPH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.0,
        "name": "3-undecyl-2-hydroxyl-1,4-naphthoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:23:-7.22;1:24:-9.15",
        "smiles": "CCCCCCCCCCCC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Norvaline, 5-(aminoiminomethoxy)-",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Norvaline, 5-(aminoiminomethoxy)-; O-[L-norvalyl-5]-isourea",
            "EcoCyc: CPD0-1691",
            "MetaCyc: CPD0-1691"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -107.47,
        "deltagerr": 1.53,
        "formula": "C6H14N3O3",
        "id": "cpd26288",
        "inchikey": "WJGYUTHBDPPYCA-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "L-Norvaline, 5-(aminoiminomethoxy)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:2.22",
        "pkb": "1:7:9.78;1:8:-8.99;1:9:9.17",
        "smiles": "NC(=[NH2+])OCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FeCl3",
        "abstract_compound": null,
        "aliases": [
            "Name: FeCl3; Ferric chloride; Iron (III) chloride; ferric chloride; iron (III) chloride; iron trichloride",
            "EcoCyc: CPD0-1693",
            "MetaCyc: CPD0-1693",
            "PlantCyc: CPD0-1693"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl3Fe",
        "id": "cpd26289",
        "inchikey": "RBTARNINKXHZNM-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "FeCl3",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[Fe](Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FeCl2",
        "abstract_compound": null,
        "aliases": [
            "Name: FeCl2; Ferrous chloride; Iron (II) chloride; Iron chloride; ferrous chloride; iron dichloride",
            "EcoCyc: CPD0-1694",
            "MetaCyc: CPD0-1694"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl2Fe",
        "id": "cpd26290",
        "inchikey": "NMCUIPGRVMDVDB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.0,
        "name": "FeCl2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[Fe]Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CoCl2",
        "abstract_compound": null,
        "aliases": [
            "Name: CoCl2; Cobalt chloride; cobalt chloride; cobalt dichloride; cobalt muriate; cobaltous chloride; cobaltous chloride anhydrous; dichlorocobalt",
            "EcoCyc: CPD0-1695",
            "MetaCyc: CPD0-1695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26291",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.836,
        "name": "CoCl2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NiSO4",
        "abstract_compound": null,
        "aliases": [
            "Name: NiSO4; nickel sulphate",
            "EcoCyc: CPD0-1696",
            "MetaCyc: CPD0-1696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.97,
        "deltagerr": 0.5,
        "formula": "NiO4S",
        "id": "cpd26292",
        "inchikey": "LGQLOGILCSXPEA-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.758,
        "name": "NiSO4",
        "notes": [
            "GC"
        ],
        "pka": "1:1:-3.03;1:5:1.90;2:1:3.09",
        "pkb": "",
        "smiles": "O=S(=O)([O-])[O-].[Ni+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-trans-dehydrolysine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-trans-dehydrolysine; dehydrolysine",
            "EcoCyc: CPD0-1700",
            "MetaCyc: CPD0-1700"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 58.34,
        "deltagerr": 0.66,
        "formula": "C6H13N2O2",
        "id": "cpd26293",
        "inchikey": "XDEFUBWPXAOAME-OWOJBTEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.0,
        "name": "4,5-trans-dehydrolysine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.65",
        "pkb": "1:7:9.88;1:8:9.26",
        "smiles": "[NH3+]C/C=C/CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-2-propyl-3-[2''-(1H-tetrazol-5-ylmethyl)-[1,1',4',1'']terphenyl-4-yl]-3H-imidazo[4,5-b]pyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-2-propyl-3-[2''-(1H-tetrazol-5-ylmethyl)-[1,1',4',1'']terphenyl-4-yl]-3H-imidazo[4,5-b]pyridine",
            "EcoCyc: CPD0-1708",
            "MetaCyc: CPD0-1708"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 223.39,
        "deltagerr": 4.61,
        "formula": "C29H23ClN7",
        "id": "cpd26294",
        "inchikey": "ROHWTLZSOZBQNF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "5-chloro-2-propyl-3-[2''-(1H-tetrazol-5-ylmethyl)-[1,1',4',1'']terphenyl-4-yl]-3H-imidazo[4,5-b]pyridine",
        "notes": [
            "GC"
        ],
        "pka": "1:34:4.86",
        "pkb": "1:31:2.05;1:32:-5.88;1:33:-0.55;1:36:-5.02",
        "smiles": "CCCc1nc2ccc(Cl)nc2n1-c1ccc(-c2ccc(-c3ccccc3Cc3nnn[n-]3)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(chloromercuri)cytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(chloromercuri)cytidine",
            "AraCyc: CPD0-1711",
            "EcoCyc: CPD0-1711",
            "MetaCyc: CPD0-1711",
            "PlantCyc: CPD0-1711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12ClHgN3O5",
        "id": "cpd26295",
        "inchikey": "DEBWUFGKLVMZFT-WFIJOQBCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "5-(chloromercuri)cytidine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.10;1:13:14.79;1:14:13.93;1:15:12.55",
        "pkb": "1:11:3.66;1:13:-2.98;1:14:-3.66;1:15:-3.79;1:17:-4.78",
        "smiles": "Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[Hg]Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-mercuriocytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-mercuriocytidine",
            "AraCyc: CPD0-1712",
            "EcoCyc: CPD0-1712",
            "MetaCyc: CPD0-1712",
            "PlantCyc: CPD0-1712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12HgN3O5",
        "id": "cpd26296",
        "inchikey": "BMMMCRUMSPAKKR-IAIGYFSYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.0,
        "name": "5-mercuriocytidine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.19;1:13:14.79;1:14:13.93;1:15:12.55",
        "pkb": "1:11:4.24;1:13:-2.98;1:14:-3.66;1:15:-3.79;1:17:-4.78",
        "smiles": "Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[Hg]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methyl-H2-pterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methyl-H2-pterin",
            "EcoCyc: CPD0-1715",
            "MetaCyc: CPD0-1715",
            "PlantCyc: CPD0-1715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.44,
        "deltagerr": 2.74,
        "formula": "C7H7N5O",
        "id": "cpd26297",
        "inchikey": "UDOGNMDURIJYQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "6-methyl-H2-pterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:10.01",
        "pkb": "1:8:-5.94;1:9:-9.91;1:10:-4.73;1:11:-0.29",
        "smiles": "Cc1cnc2nc(N)[nH]c(=O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one",
            "EcoCyc: CPD0-1716",
            "MetaCyc: CPD0-1716",
            "PlantCyc: CPD0-1716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.77,
        "deltagerr": 2.85,
        "formula": "C9H13N5O2",
        "id": "cpd26298",
        "inchikey": "JWNVZJZMJXISNG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.0,
        "name": "2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:18.23;1:14:10.50;1:15:14.54;1:16:12.20",
        "pkb": "1:10:-7.31;1:11:0.27;1:12:3.36;1:13:-5.42;1:15:-3.03;1:16:-6.11",
        "smiles": "CC1(C)Nc2nc(N)nc(O)c2N=C1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-6-carboxamido-7,8-dihydropteridin-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-6-carboxamido-7,8-dihydropteridin-4-one",
            "EcoCyc: CPD0-1717",
            "MetaCyc: CPD0-1717",
            "PlantCyc: CPD0-1717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.28,
        "deltagerr": 2.95,
        "formula": "C7H8N6O2",
        "id": "cpd26299",
        "inchikey": "DLTHRVDCJOFAHC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0,
        "name": "2-amino-6-carboxamido-7,8-dihydropteridin-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.59;1:9:18.38;1:10:12.14;1:15:10.49",
        "pkb": "1:9:-7.40;1:11:-5.07;1:12:3.36;1:13:-2.04;1:15:-6.12",
        "smiles": "NC(=O)C1=Nc2c(O)nc(N)nc2NC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydropterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropterin; H2-pterin; dihydropterin",
            "EcoCyc: CPD0-1718",
            "MetaCyc: CPD0-1718",
            "PlantCyc: CPD0-1718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.53,
        "deltagerr": 2.5,
        "formula": "C6H7N5O",
        "id": "cpd26300",
        "inchikey": "PXZWKVIXSKSCFR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "7,8-dihydropterin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:17.79;1:7:17.53;1:9:19.47;1:11:7.63",
        "pkb": "1:7:-1.58;1:8:1.98;1:10:-4.59",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=CCN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "YgjD degradation products",
        "abstract_compound": null,
        "aliases": [
            "Name: TsaD degradation products; YgjD degradation products",
            "EcoCyc: CPD0-1719",
            "MetaCyc: CPD0-1719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26301",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "YgjD degradation products",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMB-S-MMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dimethylbutanoyl-S-methyl-mercaptopropanoate; DMB-S-MMP; dimethylbutyryl-S-methyl mercaptopropionate",
            "EcoCyc: CPD0-1720",
            "MetaCyc: CPD0-1720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.43,
        "deltagerr": 1.52,
        "formula": "C10H18O3S",
        "id": "cpd26302",
        "inchikey": "OSAXTZWRAGDRFI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "DMB-S-MMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.09;1:12:-6.07",
        "smiles": "CCC(C)(C)C(=O)SCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "di(2-propylC5)",
        "abstract_compound": null,
        "aliases": [
            "Name: di(2-propylC5); sn-1,2-Di(2-propylpentanoyl)glycerol; sn-1,2-di(2-propylpentanoyl)glycerol",
            "AraCyc: CPD0-1759",
            "EcoCyc: CPD0-1759",
            "MetaCyc: CPD0-1759",
            "PlantCyc: CPD0-1759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 187.73,
        "deltagerr": 1.41,
        "formula": "C19H36O5",
        "id": "cpd26303",
        "inchikey": "VRHHCIFJHPYESE-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "di(2-propylC5)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.58",
        "pkb": "1:20:-2.98;1:21:-6.78;1:22:-7.39",
        "smiles": "CCCC(CCC)C(=O)OC[C@H](CO)OC(=O)C(CCC)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dioctanoyl-1,2,4-butanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctanoyl-1,2,4-butanetriol; diC8-butanetriol",
            "AraCyc: CPD0-1760",
            "EcoCyc: CPD0-1760",
            "MetaCyc: CPD0-1760",
            "PlantCyc: CPD0-1760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 207.83,
        "deltagerr": 1.52,
        "formula": "C20H38O5",
        "id": "cpd26304",
        "inchikey": "CXBRRYLSQKWDHM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "1,2-dioctanoyl-1,2,4-butanetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.88",
        "pkb": "1:21:-2.41;1:22:-6.74;1:23:-7.35",
        "smiles": "CCCCCCCC(=O)OCC(CCO)OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dioctanoyl-1,2,6-hexanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctanoyl-1,2,6-hexanetriol; diC8-hexanetriol",
            "AraCyc: CPD0-1761",
            "EcoCyc: CPD0-1761",
            "MetaCyc: CPD0-1761",
            "PlantCyc: CPD0-1761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 250.14,
        "deltagerr": 1.67,
        "formula": "C22H42O5",
        "id": "cpd26305",
        "inchikey": "OIZUFAJVECZZKT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.0,
        "name": "1,2-dioctanoyl-1,2,6-hexanetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:16.84",
        "pkb": "1:23:-1.99;1:24:-6.74;1:25:-7.35",
        "smiles": "CCCCCCCC(=O)OCC(CCCCO)OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dioctanoyl-1,2,3-butanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctanoyl-1,2,3-butanetriol; 3-methyl-diC8",
            "AraCyc: CPD0-1762",
            "EcoCyc: CPD0-1762",
            "MetaCyc: CPD0-1762",
            "PlantCyc: CPD0-1762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.88,
        "deltagerr": 1.48,
        "formula": "C20H38O5",
        "id": "cpd26306",
        "inchikey": "XZRNOEJHMMUVPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "1,2-dioctanoyl-1,2,3-butanetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.41",
        "pkb": "1:21:-3.06;1:22:-6.74;1:23:-7.35",
        "smiles": "CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dioctanoyl-3-methyl-1,2,3-butanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctanoyl-3-methyl-1,2,3-butanetriol; 3,3,-dimethyl-diC8",
            "AraCyc: CPD0-1763",
            "EcoCyc: CPD0-1763",
            "MetaCyc: CPD0-1763",
            "PlantCyc: CPD0-1763"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 227.01,
        "deltagerr": 1.54,
        "formula": "C21H40O5",
        "id": "cpd26307",
        "inchikey": "KRHZSXCZZKOXLQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.0,
        "name": "1,2-dioctanoyl-3-methyl-1,2,3-butanetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:14.23",
        "pkb": "1:22:-6.74;1:23:-7.35;1:24:-3.14",
        "smiles": "CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dioctanoylglyceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dioctanoylglyceramide; diC8-glyceramide",
            "AraCyc: CPD0-1807",
            "EcoCyc: CPD0-1807",
            "MetaCyc: CPD0-1807",
            "PlantCyc: CPD0-1807"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.26,
        "deltagerr": 1.47,
        "formula": "C19H35NO5",
        "id": "cpd26308",
        "inchikey": "SQCGUQKRQFIHJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.0,
        "name": "2,3-dioctanoylglyceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.35",
        "pkb": "1:21:-6.73;1:22:-7.30;1:23:-8.17",
        "smiles": "CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dioctanoyl-1-amino-2,3-propanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dioctanoyl-1-amino-2,3-propanediol; diC8 1-amide",
            "AraCyc: CPD0-1808",
            "EcoCyc: CPD0-1808",
            "MetaCyc: CPD0-1808",
            "PlantCyc: CPD0-1808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 234.92,
        "deltagerr": 1.3,
        "formula": "C19H37NO4",
        "id": "cpd26309",
        "inchikey": "KGDBSAYTYOBZHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.0,
        "name": "1,2-dioctanoyl-1-amino-2,3-propanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:16.00;1:21:14.59",
        "pkb": "1:21:-2.97;1:22:-1.13;1:23:-7.07",
        "smiles": "CCCCCCCC(=O)NCC(CO)OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-di-S-octyl-1,2-dimercapto-3-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-di-S-octyl-1,2-dimercapto-3-propanol; diC8 thioether",
            "AraCyc: CPD0-1809",
            "EcoCyc: CPD0-1809",
            "MetaCyc: CPD0-1809",
            "PlantCyc: CPD0-1809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 390.44,
        "deltagerr": 2.43,
        "formula": "C19H40OS2",
        "id": "cpd26310",
        "inchikey": "QFABSLRCNMGQBZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.0,
        "name": "1,2-di-S-octyl-1,2-dimercapto-3-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.07",
        "pkb": "1:20:-2.77",
        "smiles": "CCCCCCCCSCC(CO)SCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-di-O-octylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-di-O-octylglycerol; diC8 ether",
            "AraCyc: CPD0-1810",
            "EcoCyc: CPD0-1810",
            "MetaCyc: CPD0-1810",
            "PlantCyc: CPD0-1810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 319.88,
        "deltagerr": 1.51,
        "formula": "C19H40O3",
        "id": "cpd26311",
        "inchikey": "QWHKYVBQPAUEPF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "1,2-di-O-octylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.60",
        "pkb": "1:20:-2.97;1:21:-3.86;1:22:-4.50",
        "smiles": "CCCCCCCCOCC(CO)OCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-monopalmitoylethylene glycol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-monopalmitoylethylene glycol; mono-C16-EG",
            "AraCyc: CPD0-1811",
            "EcoCyc: CPD0-1811",
            "MetaCyc: CPD0-1811",
            "PlantCyc: CPD0-1811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 259.65,
        "deltagerr": 1.4,
        "formula": "C18H36O3",
        "id": "cpd26312",
        "inchikey": "BXCRLBBIZJSWNS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "1-monopalmitoylethylene glycol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.10",
        "pkb": "1:19:-2.76;1:20:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-mono-C18:1",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-dihydroxypropan-2-yl oleate; 2-(9Z)-octadecenoylglycerol; 2-glyceryl monooleate; 2-mono-C18:1; 2-monoolein; 2-monooleoylglycerol; 2-oleoylglycerol",
            "AraCyc: CPD0-1812",
            "EcoCyc: CPD0-1812",
            "MetaCyc: CPD0-1812",
            "PlantCyc: CPD0-1812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 285.26,
        "deltagerr": 1.54,
        "formula": "C21H40O4",
        "id": "cpd26313",
        "inchikey": "UPWGQKDVAURUGE-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "2-mono-C18:1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:14.28;1:23:14.98",
        "pkb": "1:22:-2.98;1:23:-2.98;1:24:-7.05",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-diC8",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-diC8; 1,3-dioctanoylglycerol",
            "AraCyc: CPD0-1815",
            "EcoCyc: CPD0-1815",
            "MetaCyc: CPD0-1815",
            "PlantCyc: CPD0-1815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.04,
        "deltagerr": 1.38,
        "formula": "C18H34O5",
        "id": "cpd26314",
        "inchikey": "LMTGVXSPSZPIKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "1,3-diC8",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:11.52",
        "pkb": "1:19:-6.78;1:20:-7.39;1:21:-4.32",
        "smiles": "CCCCCCCC(=O)OCC(O)OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-dioctanoyl-1,2,3-butanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-dioctanoyl-1,2,3-butanetriol; 3-methyl-1,3-diC8",
            "AraCyc: CPD0-1816",
            "EcoCyc: CPD0-1816",
            "MetaCyc: CPD0-1816",
            "PlantCyc: CPD0-1816"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 206.88,
        "deltagerr": 1.48,
        "formula": "C20H38O5",
        "id": "cpd26315",
        "inchikey": "SRFVRYYBZCVQMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0,
        "name": "1,3-dioctanoyl-1,2,3-butanetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:11.28",
        "pkb": "1:21:-6.78;1:22:-7.39;1:23:-4.42",
        "smiles": "CCCCCCCCC(=O)OC(C)C(O)OC(=O)CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine",
            "EcoCyc: CPD0-1883",
            "MetaCyc: CPD0-1883"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20N7O9S",
        "id": "cpd26316",
        "inchikey": "ZDPWSHFIPNEQJK-WERHYGNASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.0,
        "name": "5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:2.24;1:23:2.59;1:25:13.99;1:26:12.46",
        "pkb": "1:16:6.82;1:18:4.92;1:19:-7.46;1:20:-1.05;1:25:-3.67;1:26:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutamyl-beta-ketophosphonate-adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: glutamyl-beta-ketophosphonate-adenosine",
            "EcoCyc: CPD0-1884",
            "MetaCyc: CPD0-1884"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -93.93,
        "deltagerr": 2.05,
        "formula": "C16H22N6O9P",
        "id": "cpd26317",
        "inchikey": "XONBYASEUCHRHI-SWHQBSNRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 474.0,
        "name": "glutamyl-beta-ketophosphonate-adenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:2.93;1:26:13.98;1:27:12.46;1:29:1.20",
        "pkb": "1:17:8.14;1:19:4.97;1:20:-7.46;1:21:-1.05;1:26:-3.67;1:27:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyethyldisulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyethyldisulfide; dithiodiglycol",
            "EcoCyc: CPD0-1885",
            "MetaCyc: CPD0-1885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.3,
        "deltagerr": 1.62,
        "formula": "C4H10O2S2",
        "id": "cpd26318",
        "inchikey": "KYNFOMQIXZUKRK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "2-hydroxyethyldisulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.14;1:6:15.74",
        "pkb": "1:5:-2.61;1:6:-2.61",
        "smiles": "OCCSSCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desulfo-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: desulfo-CoA",
            "EcoCyc: CPD0-1889",
            "MetaCyc: CPD0-1889"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -451.08,
        "deltagerr": 1.49,
        "formula": "C18H27N6O15P3",
        "id": "cpd26319",
        "inchikey": "DSYZMEXSGCGBHR-DDYRZRJDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "desulfo-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:12.61;1:28:0.92;1:29:5.94;1:32:0.83;1:34:3.27",
        "pkb": "1:21:4.89;1:22:-7.46;1:23:-1.06;1:25:-3.87",
        "smiles": "CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Glu-Ala-Gly-CHO",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Glu-Ala-Gly-CHO",
            "EcoCyc: CPD0-1891",
            "MetaCyc: CPD0-1891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.9,
        "deltagerr": 1.05,
        "formula": "C10H17N3O5",
        "id": "cpd26320",
        "inchikey": "WHCOESQZMYXDSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "gamma-Glu-Ala-Gly-CHO",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.78;1:12:13.17;1:13:12.49;1:18:1.97",
        "pkb": "1:11:9.31;1:15:-1.80;1:16:-4.68",
        "smiles": "CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AcNADH",
        "abstract_compound": null,
        "aliases": [
            "Name: AcNADH; reduced 3-acetylpyridine adenine dinucleotide",
            "EcoCyc: CPD0-1899",
            "MetaCyc: CPD0-1899"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -249.97,
        "deltagerr": 1.59,
        "formula": "C22H29N6O14P2",
        "id": "cpd26321",
        "inchikey": "RGIBEPNCCNACDF-JQJQBVPMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.0,
        "name": "AcNADH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:13.76;1:32:11.73;1:33:12.63;1:35:1.85;1:37:2.28",
        "pkb": "1:24:4.93;1:25:-7.46;1:26:-1.05;1:30:-3.73;1:32:-4.18;1:33:-3.85",
        "smiles": "CC(=O)C1C=CC[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-o-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-o-phenylalanine",
            "EcoCyc: CPD0-1901",
            "MetaCyc: CPD0-1901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.9,
        "deltagerr": 1.01,
        "formula": "C9H10FNO2",
        "id": "cpd26322",
        "inchikey": "NYCRCTMDYITATC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "DL-o-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:1.86",
        "pkb": "1:11:9.33",
        "smiles": "[NH3+]C(Cc1ccccc1F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-oxo-7,8-dihydro-2'-dGTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-oxo-7,8-dihydro-2'-dGTP; 8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate; 8-oxo-dGTP",
            "AraCyc: CPD0-1905",
            "CornCyc: CPD0-1905",
            "EcoCyc: CPD0-1905",
            "MetaCyc: CPD0-1905",
            "PlantCyc: CPD0-1905"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -747.66,
        "deltagerr": 2.85,
        "formula": "C10H12N5O14P3",
        "id": "cpd26323",
        "inchikey": "BUZOGVVQWCXXDP-VPENINKCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.0,
        "name": "8-oxo-7,8-dihydro-2'-dGTP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:7.68;1:14:9.21;1:16:14.01;1:20:2.58;1:21:7.08;1:22:3.31;1:24:0.84",
        "pkb": "1:13:1.73;1:16:-3.24",
        "smiles": "Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-4-methylpentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-4-methylpentanoic acid; 2-{3-[3-(methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-4-methylpentanoic acid; FMDP-L-Leu; FMDP-L-leucine; leu-FMDP",
            "EcoCyc: CPD0-1906",
            "MetaCyc: CPD0-1906"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.4,
        "deltagerr": 1.32,
        "formula": "C14H23N3O6",
        "id": "cpd26324",
        "inchikey": "WMRULULWXGOKDR-AWAZDUCLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.0,
        "name": "2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-4-methylpentanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.45;1:17:13.31;1:21:3.67",
        "pkb": "1:15:7.42;1:18:-0.83;1:19:-8.68;1:20:-4.96",
        "smiles": "COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid; 3-[3-(methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoate; L-lysyl-FMDP; lys-FMDP",
            "EcoCyc: CPD0-1907",
            "MetaCyc: CPD0-1907"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 40.76,
        "deltagerr": 1.49,
        "formula": "C14H25N4O6",
        "id": "cpd26325",
        "inchikey": "SDVKJLYNAOLHBS-QEBMPYFUSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.40;1:18:13.05;1:22:3.23",
        "pkb": "1:15:10.21;1:16:8.43;1:19:-0.66;1:21:-4.10",
        "smiles": "COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylthiobutanoylamino)propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylthiobutanoylamino)propanoic acid; 3-[3-(methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylthiobutanoylamino)propanoate; L-methionyl-FMDP; met-FMDP",
            "EcoCyc: CPD0-1908",
            "MetaCyc: CPD0-1908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.92,
        "deltagerr": 1.49,
        "formula": "C13H21N3O6S",
        "id": "cpd26326",
        "inchikey": "HJYAHPUOQVTGHV-FBFNWGNUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.0,
        "name": "3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylthiobutanoylamino)propanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.39;1:16:12.95;1:20:3.32",
        "pkb": "1:14:8.42;1:17:-0.66;1:18:-8.68;1:19:-4.44",
        "smiles": "COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: L-norvalyl-FMDP; Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid; norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid; nva-FMDP",
            "EcoCyc: CPD0-1909",
            "MetaCyc: CPD0-1909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.7,
        "deltagerr": 1.28,
        "formula": "C13H21N3O6",
        "id": "cpd26327",
        "inchikey": "VPAYKVCGIALSKL-MUNZNRDXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.42;1:16:12.99;1:21:3.34",
        "pkb": "1:14:8.44;1:17:-0.66;1:18:-8.68;1:19:-4.10",
        "smiles": "CCC[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-phenylpropanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-phenylpropanoic acid; 2-{3-[3-(methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-phenylpropanoic acid; FMDP-L-Phe; FMDP-L-phenylalanine; phe-FMDP",
            "EcoCyc: CPD0-1910",
            "MetaCyc: CPD0-1910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.46,
        "deltagerr": 1.42,
        "formula": "C17H21N3O6",
        "id": "cpd26328",
        "inchikey": "ZDSAILYUAITBJS-FVWNJDPFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.0,
        "name": "2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-phenylpropanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.36;1:20:13.12;1:24:3.58",
        "pkb": "1:18:7.42;1:21:-0.83;1:22:-8.68;1:23:-5.27",
        "smiles": "COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-methylbutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-methylbutanoic acid; FMDP-L-valine; val-FMDP",
            "EcoCyc: CPD0-1911",
            "MetaCyc: CPD0-1911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.24,
        "deltagerr": 1.31,
        "formula": "C13H21N3O6",
        "id": "cpd26329",
        "inchikey": "JRYYPGRGZBRRME-DLUMPMLVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}(2S)-3-methylbutanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.39;1:16:13.17;1:20:3.60",
        "pkb": "1:14:7.42;1:17:-0.83;1:18:-8.68;1:19:-4.67",
        "smiles": "COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nva-FMDB",
        "abstract_compound": null,
        "aliases": [
            "Name: nva-FMDB",
            "EcoCyc: CPD0-1912",
            "MetaCyc: CPD0-1912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26330",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "nva-FMDB",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tyr-FMDP",
        "abstract_compound": null,
        "aliases": [
            "Name: L-tyrosyl-FMDP; tyr-FMDP",
            "EcoCyc: CPD0-1913",
            "MetaCyc: CPD0-1913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.8,
        "deltagerr": 1.42,
        "formula": "C17H21N3O7",
        "id": "cpd26331",
        "inchikey": "GHFSCLVMNYRWQP-XKZLPGLHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "tyr-FMDP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.46;1:20:13.03;1:21:9.52;1:25:3.20",
        "pkb": "1:18:8.02;1:21:-5.96;1:22:-0.66;1:24:-4.69",
        "smiles": "COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gly-Sar",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Sar; N-Glycylsarcosine; glycylsarcosine",
            "EcoCyc: CPD0-1914",
            "MetaCyc: CPD0-1914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.99,
        "deltagerr": 1.51,
        "formula": "C5H10N2O3",
        "id": "cpd26332",
        "inchikey": "VYAMLSCELQQRAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "Gly-Sar",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.66",
        "pkb": "1:6:8.13;1:8:-4.73",
        "smiles": "CN(CC(=O)[O-])C(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lys-aminoxyAla",
        "abstract_compound": null,
        "aliases": [
            "Name: lys-aminoxyAla",
            "EcoCyc: CPD0-1915",
            "MetaCyc: CPD0-1915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26333",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "lys-aminoxyAla",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-alanyl-L-alpha-thiophenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanyl-L-alpha-thiophenylglycine",
            "EcoCyc: CPD0-1916",
            "MetaCyc: CPD0-1916"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.73,
        "deltagerr": 1.19,
        "formula": "C11H14N2O3S",
        "id": "cpd26334",
        "inchikey": "LKRSOYOILMFPEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "L-alanyl-L-alpha-thiophenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.16;1:16:3.33",
        "pkb": "1:12:8.39;1:14:-5.17",
        "smiles": "CC([NH3+])C(=O)NC(Sc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AsSb2H3O6",
        "abstract_compound": null,
        "aliases": [
            "Name: AsSb2H3O6",
            "EcoCyc: CPD0-1918",
            "MetaCyc: CPD0-1918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3AsO6Sb2",
        "id": "cpd26335",
        "inchikey": "BHAMGSDQUVEIJC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "AsSb2H3O6",
        "notes": [
            "GC"
        ],
        "pka": "1:2:7.25;1:5:15.50;1:6:16.11",
        "pkb": "1:2:-6.19;1:3:-4.94;1:4:-7.03;1:5:-2.46;1:6:-2.46;1:7:-6.04",
        "smiles": "O[As]1O[Sb](O)O[Sb](O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sb3H3O6",
        "abstract_compound": null,
        "aliases": [
            "Name: Sb3H3O6",
            "EcoCyc: CPD0-1919",
            "MetaCyc: CPD0-1919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3O6Sb3",
        "id": "cpd26336",
        "inchikey": "PVJOLXGLLXOABS-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "Sb3H3O6",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.44;1:2:15.93;1:3:16.43",
        "pkb": "1:1:-2.40;1:2:-2.40;1:3:-2.40;1:4:-4.80;1:5:-5.90;1:6:-6.89",
        "smiles": "O[Sb]1O[Sb](O)O[Sb](O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "As2SbH3O6",
        "abstract_compound": null,
        "aliases": [
            "Name: As2SbH3O6",
            "EcoCyc: CPD0-1920",
            "MetaCyc: CPD0-1920"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HAs2O6Sb",
        "id": "cpd26337",
        "inchikey": "MANKZKDWAHXLPF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.0,
        "name": "As2SbH3O6",
        "notes": [
            "GC"
        ],
        "pka": "1:3:5.96;1:5:6.94;1:8:15.68",
        "pkb": "1:3:-6.62;1:4:-5.07;1:5:-6.62;1:6:-7.10;1:7:-6.15;1:8:-2.51",
        "smiles": "[O-][As]1O[As]([O-])O[Sb](O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-propylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-propylcytosine; an N3-propylcytosine in DNA",
            "EcoCyc: CPD0-1921",
            "MetaCyc: CPD0-1921"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N3O10P2R2",
        "id": "cpd26338",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.0,
        "name": "N3-propylcytosine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.50;1:18:3.01;1:22:2.40",
        "pkb": "1:24:-4.31",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[n+](CCC)c2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-propyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-propyladenine",
            "EcoCyc: CPD0-1922",
            "MetaCyc: CPD0-1922"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N5O9P2R2",
        "id": "cpd26339",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "N1-propyladenine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:3.00;1:24:2.40",
        "pkb": "1:14:5.41;1:15:-2.19;1:16:-6.00;1:26:-4.71",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(CCC)cnc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-hydroxyethylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-hydroxyethylcytosine",
            "EcoCyc: CPD0-1923",
            "MetaCyc: CPD0-1923"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16N3O11P2R2",
        "id": "cpd26340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.0,
        "name": "N3-hydroxyethylcytosine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.48;1:15:14.65;1:18:3.01;1:22:2.40",
        "pkb": "1:15:-2.95;1:24:-4.31",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[n+](CCO)c2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-hydroxypropylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-hydroxypropylcytosine",
            "EcoCyc: CPD0-1924",
            "MetaCyc: CPD0-1924"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N3O11P2R2",
        "id": "cpd26341",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.0,
        "name": "N3-hydroxypropylcytosine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.50;1:16:15.79;1:19:3.01;1:23:2.40",
        "pkb": "1:16:-2.45;1:25:-4.31",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[n+](CCCO)c2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-hydroxyethyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-hydroxyethyladenine",
            "EcoCyc: CPD0-1925",
            "MetaCyc: CPD0-1925"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N5O10P2R2",
        "id": "cpd26342",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "N1-hydroxyethyladenine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.56;1:20:3.00;1:24:2.40",
        "pkb": "1:13:4.85;1:14:-2.19;1:15:-6.05;1:18:-2.55;1:26:-4.72",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(CCO)cnc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-hydroxypropyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-hydroxypropyladenine",
            "EcoCyc: CPD0-1926",
            "MetaCyc: CPD0-1926"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17N5O10P2R2",
        "id": "cpd26343",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "N1-hydroxypropyladenine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.93;1:21:3.00;1:25:2.40",
        "pkb": "1:14:5.35;1:15:-2.19;1:16:-5.98;1:19:-2.39;1:27:-4.71",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(CCCO)cnc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-N6-ethenoadenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,N6-ethenoadenine; 1-N6-ethenoadenine; 1H-imidazo[2,1-i]purine; ethenoadenine",
            "EcoCyc: CPD0-1927",
            "MetaCyc: CPD0-1927"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.18,
        "deltagerr": 3.74,
        "formula": "C7H5N5",
        "id": "cpd26344",
        "inchikey": "OGVOXGPIHFKUGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.0,
        "name": "1-N6-ethenoadenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.15",
        "pkb": "1:8:5.62;1:10:0.61;1:11:-6.83",
        "smiles": "c1cn2cnc3nc[nH]c3c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-N6-ethanoadenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,N(6)-ethanoadenine; 1,N6-ethanoadenine; 1-N6-ethanoadenine",
            "EcoCyc: CPD0-1928",
            "MetaCyc: CPD-20034; CPD0-1928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.23,
        "deltagerr": 3.58,
        "formula": "C7H7N5",
        "id": "cpd26345",
        "inchikey": "DFUOEJCUBHIKEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "1-N6-ethanoadenine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.96",
        "pkb": "1:8:2.37;1:10:-2.34;1:11:5.47",
        "smiles": "C1=Nc2nc[nH]c2C2=NCCN12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-ethylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-ethylcytosine",
            "EcoCyc: CPD0-1929",
            "MetaCyc: CPD0-1929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.7,
        "deltagerr": 0.95,
        "formula": "C6H9N3O",
        "id": "cpd26346",
        "inchikey": "BOJJYWPYGHMXDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "3-ethylcytosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-6.56;1:8:2.27",
        "smiles": "CCn1c(N)ccnc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-methylthymine",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-methylthymine",
            "EcoCyc: CPD0-1930",
            "MetaCyc: CPD0-1930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.64,
        "deltagerr": 0.93,
        "formula": "C6H8N2O2",
        "id": "cpd26347",
        "inchikey": "IIDONYMEGWHGRU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "N3-methylthymine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.10",
        "pkb": "1:9:-4.65",
        "smiles": "Cc1c[nH]c(=O)n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-N4-ethenocytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,N(4)-ethenocytosine; 3,N4-ethenocytosine; 3-N4-ethenocytosine; epsilonC",
            "EcoCyc: CPD0-1931",
            "MetaCyc: CPD0-1931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.65,
        "deltagerr": 2.2,
        "formula": "C6H5N3O",
        "id": "cpd26348",
        "inchikey": "GICKXGZWALFYHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "3-N4-ethenocytosine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.79",
        "pkb": "1:7:-0.22;1:10:-9.91",
        "smiles": "O=c1[nH]ccc2nccn12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-methylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methylguanine; 2-amino-1-methyl-1,9-dihydro-6H-purin-6-one; N1-methylguanine",
            "EcoCyc: CPD0-1932",
            "MetaCyc: CPD0-1932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.67,
        "deltagerr": 2.42,
        "formula": "C6H7N5O",
        "id": "cpd26349",
        "inchikey": "RFLVMTUMFYRZCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.0,
        "name": "N1-methylguanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:8.26",
        "pkb": "1:7:-5.75;1:9:-2.87;1:10:1.89",
        "smiles": "Cn1c(N)nc2nc[nH]c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-deoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-deoxy-D-glucose",
            "EcoCyc: CPD0-1936",
            "MetaCyc: CPD0-1936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.23,
        "deltagerr": 0.35,
        "formula": "C6H12O5",
        "id": "cpd26350",
        "inchikey": "RJDIFQMDPPUATQ-JMSAOHGTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "3-deoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.94;1:8:13.75;1:9:14.36;1:10:11.43",
        "pkb": "1:7:-2.98;1:8:-3.22;1:9:-3.53;1:10:-4.36;1:11:-4.39",
        "smiles": "OC[C@H]1OC(O)[C@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-methyl-d-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-methyl-d-glucose; 3-methyl-glucose; Methylglucose",
            "EcoCyc: CPD0-1937",
            "MetaCyc: CPD0-1937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -201.31,
        "deltagerr": 0.92,
        "formula": "C7H14O6",
        "id": "cpd26351",
        "inchikey": "RMTFNDVZYPHUEF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "3-O-methyl-d-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.73;1:10:14.30;1:11:12.35;1:12:13.08",
        "pkb": "1:8:-2.97;1:9:-7.65;1:10:-3.52;1:11:-3.89;1:12:-3.65;1:13:-4.16",
        "smiles": "COC(C(O)C=O)C(O)C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethidium",
        "abstract_compound": null,
        "aliases": [
            "Name: ethidium; ethidium cation; homidium",
            "EcoCyc: CPD0-1938",
            "MetaCyc: CPD0-1938"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 127.46,
        "deltagerr": 3.22,
        "formula": "C21H20N3",
        "id": "cpd26352",
        "inchikey": "QTANTQQOYSUMLC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.0,
        "name": "ethidium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:3.63;1:23:0.95",
        "smiles": "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-4-methylsulfonylbutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-4-methylsulfonylbutanoic acid; (S)-Amino-4-(methylsulphonyl)butyric acid; 2-Amino-4-(methylsulfonyl)butanoic acid; 2-amino-4-(methylsulfonyl)butanoic acid; Butanoic acid, 2-amino-4-(methylsulfonyl)-; DL-2-Amino-4-(methylsulfonyl)butanoic acid; DL-2-amino-4-(methylsulfonyl)butanoic acid; DL-Methionine sulfone; DL-methionine sulfone; butanoic acid, 2-amino-4-(methylsulfonyl)-",
            "EcoCyc: CPD0-1940",
            "MetaCyc: CPD0-1940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO4S",
        "id": "cpd26353",
        "inchikey": "UCUNFLYVYCGDHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "(2S)-2-amino-4-methylsulfonylbutanoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:1.55",
        "pkb": "1:6:8.69",
        "smiles": "CS(=O)(=O)CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-aza-DL-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-aza-DL-leucine",
            "EcoCyc: CPD0-1941",
            "MetaCyc: CPD0-1941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.3,
        "deltagerr": 1.75,
        "formula": "C5H12N2O2",
        "id": "cpd26354",
        "inchikey": "KEZRWUUMKVVUPT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.0,
        "name": "4-aza-DL-leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.92",
        "pkb": "1:6:8.98;1:7:4.79",
        "smiles": "CN(C)CC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-D-Asp",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-D-Asp; L-alanyl-D-aspartate",
            "EcoCyc: CPD0-1944",
            "MetaCyc: CPD0-1944"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -89.5,
        "deltagerr": 0.66,
        "formula": "C7H11N2O5",
        "id": "cpd26355",
        "inchikey": "XAEWTDMGFGHWFK-IUYQGCFVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "L-Ala-D-Asp",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.41;1:10:5.19;1:13:3.28",
        "pkb": "1:8:8.39;1:12:-4.52",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-D-Gln",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-D-Gln",
            "EcoCyc: CPD0-1945",
            "MetaCyc: CPD0-1945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.9,
        "deltagerr": 0.91,
        "formula": "C8H15N3O4",
        "id": "cpd26356",
        "inchikey": "NKUHWWPUOXOIIR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "L-Ala-D-Gln",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.81;1:11:12.44;1:12:4.05",
        "pkb": "1:9:8.09;1:14:-3.79;1:15:-4.82",
        "smiles": "CC([NH3+])C(=O)NC(CCC(=O)[O-])C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-D-Met",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-D-Met",
            "EcoCyc: CPD0-1946",
            "MetaCyc: CPD0-1946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.14,
        "deltagerr": 1.05,
        "formula": "C8H16N2O3S",
        "id": "cpd26357",
        "inchikey": "FSHURBQASBLAPO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.0,
        "name": "L-Ala-D-Met",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.74;1:12:3.80",
        "pkb": "1:9:8.39;1:11:-4.20",
        "smiles": "CSCCC(NC(=O)C(C)[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidodiphosphoric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2041; Imidodiphosphoric acid; imido-di-P; imido-diP; imidodiphosphate; imidodiphosphoric acid",
            "EcoCyc: CPD0-1947; CPD0-2041",
            "MetaCyc: CPD0-1947; CPD0-2041",
            "PlantCyc: CPD0-1947",
            "SoyCyc: CPD0-1947"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -399.5,
        "deltagerr": 1.02,
        "formula": "H2NO6P2",
        "id": "cpd26358",
        "inchikey": "GNGSOPFGGKKDQP-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "Imidodiphosphoric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.00;1:5:1.13;1:6:2.74;1:8:6.02",
        "pkb": "1:1:-8.35;1:5:-8.35",
        "smiles": "O=P([O-])([O-])NP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-bromo-4-chloro-3-indoxyl phosphate-p-toluidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-bromo-4-chloro-3-indoxyl phosphate-p-toluidine; X Pi",
            "EcoCyc: CPD0-1948",
            "MetaCyc: CPD0-1948"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -81.66,
        "deltagerr": 2.79,
        "formula": "C15H13BrClN2O3P",
        "id": "cpd26359",
        "inchikey": "HHPDZBQWWBSKNL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.626,
        "name": "5-bromo-4-chloro-3-indoxyl phosphate-p-toluidine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.01;1:12:1.21;1:13:6.37",
        "pkb": "2:7:4.99",
        "smiles": "Cc1ccc(N)cc1.O=P([O-])([O-])c1c[nH]c2ccc(Br)c(Cl)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid IV",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid IV",
            "EcoCyc: CPD0-1949",
            "MetaCyc: CPD0-1949"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26360",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "lipid IV",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Thioglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Thioglycerol; 3-mercapto-1,2-propanediol; alpha-monothioglycerol",
            "EcoCyc: CPD0-1951",
            "MetaCyc: CPD0-1951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.69,
        "deltagerr": 0.84,
        "formula": "C3H8O2S",
        "id": "cpd26361",
        "inchikey": "PJUIMOJAAPLTRJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 108.0,
        "name": "1-Thioglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.44;1:5:15.95;1:6:9.92",
        "pkb": "1:4:-2.95;1:5:-3.16",
        "smiles": "OCC(O)CS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-aminobutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-aminobutanoate; (R)-2-aminobutanoic acid; D-(-)-2-aminobutyric acid; D-2-aminobutanoate; D-2-aminobutyrate; D-2-aminobutyric acid; D-2-aminobuyrate; D-alpha-amino-N-butyrate; D-alpha-aminobutyric acid",
            "EcoCyc: CPD0-1952",
            "MetaCyc: CPD0-1952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.09,
        "deltagerr": 0.33,
        "formula": "C4H9NO2",
        "id": "cpd26362",
        "inchikey": "QWCKQJZIFLGMSD-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "(R)-2-aminobutanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.62",
        "pkb": "1:5:9.53",
        "smiles": "CC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-dioxo-2-isoindolineethanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-dioxo-2-isoindolineethanesulfonate; 1,3-dioxo-2-isoindolineethanesulfonic acid",
            "EcoCyc: CPD0-1957",
            "MetaCyc: CPD0-1957"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.75,
        "deltagerr": 1.86,
        "formula": "C10H8NO5S",
        "id": "cpd26363",
        "inchikey": "GSLVEXPADWBUAC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "1,3-dioxo-2-isoindolineethanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:-1.48",
        "pkb": "1:12:-6.55",
        "smiles": "O=C1c2ccccc2C(=O)N1CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylmorpholine N-Oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylmorpholine N-Oxide; 4-methylmorpholine N-oxide",
            "EcoCyc: CPD0-1961",
            "MetaCyc: CPD0-1961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO2",
        "id": "cpd26364",
        "inchikey": "LFTLOKWAGJYHHR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "4-methylmorpholine N-Oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:3.61;1:8:-5.53",
        "smiles": "C[N+]1([O-])CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-MurNAc-L-Ala-D-Glu-L-Lys-D-Ala-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-MurNAc-L-Ala-D-Glu-L-Lys-D-Ala-D-Ala",
            "EcoCyc: CPD0-1963",
            "MetaCyc: CPD0-1963"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -376.32,
        "deltagerr": 3.33,
        "formula": "C40H64N10O25P2",
        "id": "cpd26365",
        "inchikey": "PWWCMVQDKUUTAE-KUVSETRVSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1148.0,
        "name": "UDP-MurNAc-L-Ala-D-Glu-L-Lys-D-Ala-D-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:11.87;1:45:13.62;1:46:12.42;1:49:9.58;1:63:3.63;1:67:3.00;1:68:1.73",
        "pkb": "1:41:10.31",
        "smiles": "CC(=O)N[C@H]1C(OP(=O)([O-])OP(=O)([O-])OC[C@@H]2OC(n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-MurNAC-L-ala-D-Glu-meso-DAP-D-ala-D-ala",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-MurNAC-L-ala-D-Glu-meso-DAP-D-ala-D-ala",
            "EcoCyc: CPD0-1964",
            "MetaCyc: CPD0-1964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26366",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "UDP-MurNAC-L-ala-D-Glu-meso-DAP-D-ala-D-ala",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diacetyl-L-lys-D-ala-D-ala",
        "abstract_compound": null,
        "aliases": [
            "Name: Ac2-Lys-Ala-Ala; Ac2-Lys-D-Ala-D-Ala; Nalpha,Nepsilon-diacetyl-lysyl-D-alanyl-D-alanine; diacetyl-L-lys-D-ala-D-ala; diacetyl-lysyl-D-alanyl-D-alanine",
            "EcoCyc: CPD0-1965",
            "MetaCyc: CPD0-1965"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.78,
        "deltagerr": 2.69,
        "formula": "C16H27N4O6",
        "id": "cpd26367",
        "inchikey": "VIHGYLJIMMKSBR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "diacetyl-L-lys-D-ala-D-ala",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.48;1:18:12.31;1:19:14.27;1:20:13.47;1:25:3.74",
        "pkb": "1:21:-1.26;1:22:-1.93",
        "smiles": "CC(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diacetyl-L-lys-D-ala-D-lac",
        "abstract_compound": null,
        "aliases": [
            "Name: DiAc-L-Lys-D-Ala-D-Lac; Nalpha,Nepsilon-diacetyl-L-lysyl-D-alanyl-D-lactate; diacetyl-L-Lys-D-Ala-D-Lac; diacetyl-L-lys-D-ala-D-lac; diacetyl-L-lysyl-D-alanyl-D-lactate",
            "EcoCyc: CPD0-1966",
            "MetaCyc: CPD0-1966"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -247.88,
        "deltagerr": 2.12,
        "formula": "C16H26N3O7",
        "id": "cpd26368",
        "inchikey": "LOEWINUIHJAOMZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "diacetyl-L-lys-D-ala-D-lac",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.43;1:18:12.10;1:19:13.51;1:23:3.60",
        "pkb": "1:20:-1.26;1:21:-1.92;1:22:-4.19",
        "smiles": "CC(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)OC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MOLYBDENUM(VI) ION",
        "abstract_compound": null,
        "aliases": [
            "Name: MOLYBDENUM(VI) ION; Mo6+; Molybdenum, ion (Mo(6+)); molybdenum(6+)",
            "EcoCyc: CPD0-2009",
            "MetaCyc: CPD0-2009"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Mo",
        "id": "cpd26369",
        "inchikey": "HCNGUXXTNNIKCQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.0,
        "name": "MOLYBDENUM(VI) ION",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Mo+6]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pyridaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyridaldehyde; 2-formylpyridine; 2-picolinaldehyde; 2-pyridaldehyde; 2-pyridinecarboxaldehyde; Picolinal; Picolinaldehyde; Picolinic aldehyde; o-Nicotinaldehyde; picolinal; picolinaldehyde; picolinic aldehyde; pyridine-2-aldehyde",
            "EcoCyc: CPD0-2011",
            "MetaCyc: CPD-19751; CPD0-2011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.96,
        "deltagerr": 0.74,
        "formula": "C6H5NO",
        "id": "cpd26370",
        "inchikey": "CSDSSGBPEUDDEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.0,
        "name": "2-Pyridaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:3.52",
        "smiles": "O=Cc1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylpyridine 1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylpyridine 1-oxide; 2-Picoline-N-oxide; Picoline N-oxide; alpha-picoline N-oxide",
            "EcoCyc: CPD0-2012",
            "MetaCyc: CPD0-2012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.64,
        "deltagerr": 1.72,
        "formula": "C6H7NO",
        "id": "cpd26371",
        "inchikey": "CFZKDDTWZYUZKS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "2-Methylpyridine 1-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:1.49",
        "smiles": "Cc1cccc[n+]1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(6-Amino-1-oxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(6-Amino-1-oxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol; 9-pentofuranosyl-9H-purin-6-amine 1-oxide; adenosine-N-oxide",
            "EcoCyc: CPD0-2013",
            "MetaCyc: CPD0-2013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.6,
        "deltagerr": 3.96,
        "formula": "C10H13N5O5",
        "id": "cpd26372",
        "inchikey": "QHFLZHVITNUFMV-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "2-(6-Amino-1-oxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.82;1:17:13.55;1:18:12.43;1:19:14.10",
        "pkb": "1:11:-1.46;1:12:-4.36;1:13:3.45;1:16:-2.98;1:17:-3.67;1:18:-3.85;1:19:-3.34;1:20:-5.28",
        "smiles": "N=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-alpha-acetyl-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-alpha-acetyl-arginine",
            "EcoCyc: CPD0-2017",
            "MetaCyc: CPD0-2017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.62,
        "deltagerr": 1.36,
        "formula": "C8H16N4O3",
        "id": "cpd26373",
        "inchikey": "SNEIUMQYRCDYCH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0,
        "name": "N-alpha-acetyl-arginine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.73;1:14:3.59",
        "pkb": "1:9:12.24;1:11:-0.75;1:13:-1.84",
        "smiles": "CC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2beta-deoxy Kdo",
        "abstract_compound": null,
        "aliases": [
            "Name: 2beta-deoxy Kdo",
            "CornCyc: CPD0-2019",
            "EcoCyc: CPD0-2019",
            "MetaCyc: CPD0-2019"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.97,
        "deltagerr": 0.46,
        "formula": "C8H13O7",
        "id": "cpd26374",
        "inchikey": "ANWKOKWAJKGXFO-WLDMJGECSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "2beta-deoxy Kdo",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.64;1:10:14.86;1:11:13.59;1:12:12.89;1:14:3.49",
        "pkb": "1:9:-2.97;1:10:-3.23;1:11:-3.52;1:12:-3.61;1:15:-4.27",
        "smiles": "O=C([O-])[C@@H]1C[C@@H](O)[C@@H](O)C([C@H](O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-2-trifluoromethyl 5-hydroxymethylpyrimidine pyrophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-2-trifluoromethyl 5-hydroxymethylpyrimidine pyrophosphate; CF3-HMP-PP",
            "EcoCyc: CPD0-2020",
            "MetaCyc: CPD0-2020"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6F3N3O7P2",
        "id": "cpd26375",
        "inchikey": "UKNJCTHTCAKKNG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.0,
        "name": "4-amino-2-trifluoromethyl 5-hydroxymethylpyrimidine pyrophosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.94;1:13:7.42;1:14:1.66;1:16:3.26",
        "pkb": "1:10:-5.96;1:11:2.39;1:12:-5.70",
        "smiles": "Nc1nc(C(F)(F)F)ncc1COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-2-methoxy-5-hydroxymethylpyrimidine pyrophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-2-methoxy-5-hydroxymethylpyrimidine pyrophosphate; MeO-HMP-PP; bacimethrin pyrophosphate",
            "EcoCyc: CPD0-2021",
            "MetaCyc: CPD0-2021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -355.98,
        "deltagerr": 1.53,
        "formula": "C6H10N3O8P2",
        "id": "cpd26376",
        "inchikey": "GEPXPOUBHUUUNX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.0,
        "name": "4-amino-2-methoxy-5-hydroxymethylpyrimidine pyrophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.60;1:10:1.76;1:11:7.43;1:13:3.19",
        "pkb": "1:8:5.48;1:9:-2.62",
        "smiles": "COc1ncc(COP(=O)([O-])OP(=O)([O-])O)c(N)[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-methoxythiamin pyrophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-methoxythiamin pyrophosphate; 2'-methoxythiamine pyrophosphate; MeO-TPP",
            "CornCyc: CPD0-2022",
            "EcoCyc: CPD0-2022",
            "MetaCyc: CPD0-2022"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -391.52,
        "deltagerr": 2.6,
        "formula": "C12H17N4O8P2S",
        "id": "cpd26377",
        "inchikey": "PWBCVHDHRGCQHM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.0,
        "name": "2'-methoxythiamin pyrophosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.89;1:13:19.47;1:17:7.42;1:18:1.78;1:20:3.21",
        "pkb": "1:13:-6.77;1:14:4.85;1:15:-3.17",
        "smiles": "COc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])O)c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-thiomethyl glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-thiomethyl glutamate",
            "EcoCyc: CPD0-2023",
            "MetaCyc: CPD0-2023",
            "PlantCyc: CPD0-2023"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -57.1,
        "deltagerr": 0.94,
        "formula": "C6H10NO4S",
        "id": "cpd26378",
        "inchikey": "LBNSWLUTRJJRJP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "gamma-thiomethyl glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.95;1:11:4.10",
        "pkb": "1:7:9.50",
        "smiles": "CSC(CC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-dAMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-dAMP; 3'-deoxyadenosine 5'-monophosphate; 3'-deoxyadenosine 5'-phosphate; 3'-deoxyadenosine-5'-monophosphate; 3'-deoxyadenosine-5'-phosphate; deoxyadenosine-phosphate",
            "EcoCyc: CPD0-2026",
            "MetaCyc: CPD0-2026"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -91.73,
        "deltagerr": 0.68,
        "formula": "C10H12N5O6P",
        "id": "cpd26379",
        "inchikey": "XKFCKNDXVMFENB-BAJZRUMYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.0,
        "name": "3'-dAMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.54;1:16:13.56;1:18:1.30;1:19:6.35",
        "pkb": "1:11:-6.38;1:12:3.92;1:13:-7.80;1:14:-1.05;1:16:-3.43;1:21:-4.98",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-chlorophenylglyoxal",
        "abstract_compound": null,
        "aliases": [
            "Name: p-chlorophenylglyoxal",
            "EcoCyc: CPD0-2028",
            "MetaCyc: CPD0-2028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.05,
        "deltagerr": 0.55,
        "formula": "C8H5ClO2",
        "id": "cpd26380",
        "inchikey": "XVVGBFGMWMOBLB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.0,
        "name": "p-chlorophenylglyoxal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.84",
        "smiles": "O=CC(=O)c1ccc(Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "keto-omega-methylpantoyl lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-omega-methylpantoyl lactone",
            "EcoCyc: CPD0-2029",
            "MetaCyc: CPD0-2029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26381",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "keto-omega-methylpantoyl lactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycerophosphoinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerophosphoinositol",
            "EcoCyc: CPD0-2031",
            "MetaCyc: CPD0-2031"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26382",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "glycerophosphoinositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Butenedioic acid, 2-fluoro-, (Z)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Butenedioic acid, 2-fluoro-, (Z)-; 2-butenedioic acid, 2-fluoro-, (Z)-; Fluorofumaric acid; Monofluorofumarate; fluorofumarate; fluorofumaric acid; monofluorofumarate",
            "EcoCyc: CPD0-2038",
            "MetaCyc: CPD0-2038",
            "PlantCyc: CPD0-2038",
            "SoyCyc: CPD0-2038"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4HFO4",
        "id": "cpd26383",
        "inchikey": "OISKHJXTRQPMQT-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "2-Butenedioic acid, 2-fluoro-, (Z)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:3.31;1:8:2.34",
        "pkb": "",
        "smiles": "O=C([O-])/C=C(\\F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "H3SbO3",
        "abstract_compound": null,
        "aliases": [
            "Name: H3SbO3; Sb(OH)3; antimonous acid; stiborous acid; trihydroxyantimonite",
            "EcoCyc: CPD0-2039",
            "MetaCyc: CPD0-2039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3O3Sb",
        "id": "cpd26384",
        "inchikey": "SZOADBKOANDULT-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "H3SbO3",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.37;1:2:18.37;1:3:18.37",
        "pkb": "1:1:-0.85;1:2:-2.89;1:3:-4.49",
        "smiles": "O[Sb](O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-2040",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsenic trioxide; Arsenite; Arsenous oxide; As(OH)3; CPD0-2040; H3AsO3; TRIHYDROXYARSENITE(III); Trisoxylatoarsine; arsenic (III) oxide; arsenic (III) trioxide; arsenic oxide; arsenic sesquioxide; arsenic trioxide; arsenicum album; arsenious oxide; arsenite; arsenolite; arsenous acid; arsenous acid anhydride; arsenous anhydride; arsenous oxide; arsenous oxide anhydride; arsenous trioxide; arsodent; claudelite; clauditite; crude arsenic; diarsenic oxide; diarsenic trioxide; diarsonic trioxide; white arsenic",
            "AraCyc: CPD-763",
            "BiGG: aso3",
            "BrachyCyc: CPD-763",
            "KEGG: C06697; C13619",
            "MetaCyc: CPD-763; CPD0-2040"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2AsO3",
        "id": "cpd26385",
        "inchikey": "AQLMHYSWFMLWBS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd04098;cpd19149",
        "mass": 10000000.0,
        "name": "CPD0-2040",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.50;1:3:11.32;1:4:6.84",
        "pkb": "1:2:-6.16;1:3:-6.16;1:4:-6.16",
        "smiles": "[O-][As](O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galactono-gamma-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: galactono-gamma-lactone",
            "EcoCyc: CPD0-2046",
            "MetaCyc: CPD0-2046"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26386",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "galactono-gamma-lactone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-D-sorbose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-D-sorbose",
            "EcoCyc: CPD0-2049",
            "MetaCyc: CPD0-2049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.81,
        "deltagerr": 0.27,
        "formula": "C6H12O5",
        "id": "cpd26387",
        "inchikey": "QZNPNKJXABGCRC-PYWDMBMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "6-deoxy-D-sorbose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.18;1:8:15.48;1:10:13.58;1:11:12.21",
        "pkb": "1:7:-3.33;1:8:-3.05;1:9:-8.53;1:10:-3.65;1:11:-3.98",
        "smiles": "C[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinonoid dihydro-(6H)-biopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: quinonoid dihydro-(6H)-biopterin",
            "EcoCyc: CPD0-2050",
            "MetaCyc: CPD0-2050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.02,
        "deltagerr": 2.42,
        "formula": "C10H14N4O3",
        "id": "cpd26388",
        "inchikey": "VOLPPYIYCGCKBU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "quinonoid dihydro-(6H)-biopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.18;1:12:19.61;1:15:15.33;1:17:13.30",
        "pkb": "1:13:-5.25;1:14:3.94;1:15:-3.04;1:17:-3.53",
        "smiles": "CC(O)C(O)C1CNC2=NC(N)=CC(=O)C2=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinonoid dihydro-(6H)-neopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: quinonoid dihydro-(6H)-neopterin",
            "EcoCyc: CPD0-2051",
            "MetaCyc: CPD0-2051"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.99,
        "deltagerr": 2.72,
        "formula": "C9H13N5O4",
        "id": "cpd26389",
        "inchikey": "OQQBPBZWMGTIFN-RPDRRWSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "quinonoid dihydro-(6H)-neopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.30;1:11:18.15;1:15:15.73;1:16:14.33;1:17:12.99",
        "pkb": "1:14:2.62;1:15:-2.97;1:16:-3.51;1:17:-3.57",
        "smiles": "NC1=NC(=O)C2=N[C@H]([C@H](O)[C@H](O)CO)CNC2=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinonoid dihydro-(6H)-monapterin",
        "abstract_compound": null,
        "aliases": [
            "Name: quinonoid dihydro-(6H)-monapterin",
            "EcoCyc: CPD0-2052",
            "MetaCyc: CPD0-2052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26390",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "quinonoid dihydro-(6H)-monapterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethylpyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylpyruvate",
            "EcoCyc: CPD0-2053",
            "MetaCyc: CPD0-2053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.18,
        "deltagerr": 0.51,
        "formula": "C5H8O3",
        "id": "cpd26391",
        "inchikey": "XXRCUYVCPSWGCC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "ethylpyruvate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.90",
        "pkb": "1:7:-7.73",
        "smiles": "CCOC(=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethylthioacetoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylthioacetoacetate",
            "EcoCyc: CPD0-2054",
            "MetaCyc: CPD0-2054"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -13.38,
        "deltagerr": 1.02,
        "formula": "C6H9O3S",
        "id": "cpd26392",
        "inchikey": "JAIDCXNRJUFBSP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0,
        "name": "ethylthioacetoacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.12;1:9:4.26",
        "pkb": "1:7:-7.74",
        "smiles": "CCSCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(4-hydroxyphenyl)-2,4-imidazolidinedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(4-hydroxyphenyl)-2,4-imidazolidinedione; 5-(4-hydroxyphenyl)imidazolidine-2,4-dione; 5-(p-hydroxyphenyl)hydantoin",
            "EcoCyc: CPD0-2055",
            "MetaCyc: CPD0-2055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.79,
        "deltagerr": 1.28,
        "formula": "C9H8N2O3",
        "id": "cpd26393",
        "inchikey": "UMTNMIARZPDSDI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.0,
        "name": "5-(4-hydroxyphenyl)-2,4-imidazolidinedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.55;1:10:19.91;1:11:8.53;1:12:9.53",
        "pkb": "1:12:-5.96;1:14:-8.87",
        "smiles": "O=C1NC(=O)C(c2ccc(O)cc2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycine, N-(N-L-gamma-glutamyl-L-alanyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycine, N-(N-L-gamma-glutamyl-L-alanyl)-; N-(N-gamma-L-glutamyl-L-alanyl)-glycine; Norophthalamic acid; gamma-Glu-Ala-Gly; gamma-Glutamyl-alanyl-glycine; gamma-L-glutamyl-L-alanyl-glycine; norophthalamic acid",
            "EcoCyc: CPD0-2056",
            "MetaCyc: CPD0-2056"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.36,
        "deltagerr": 1.03,
        "formula": "C10H16N3O6",
        "id": "cpd26394",
        "inchikey": "RPVCUZZJCXVVDW-RITPCOANSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0,
        "name": "Glycine, N-(N-L-gamma-glutamyl-L-alanyl)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.79;1:13:12.59;1:15:3.76;1:18:1.96",
        "pkb": "1:11:9.31;1:14:-1.80",
        "smiles": "C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-hydroxy-6-(L-threo-1,2,3-trihydroxypropyl)-7,8-dihydropteridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-hydroxy-6-(L-threo-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; 2-amino-4-hydroxy-6-(L-threo-trihydroxypropyl)-7,8-dihydropteridine",
            "EcoCyc: CPD0-2057",
            "MetaCyc: CPD0-2057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.1,
        "deltagerr": 2.6,
        "formula": "C10H15N5O3",
        "id": "cpd26395",
        "inchikey": "QZOJYMPLANTYKQ-UJURSFKZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.0,
        "name": "2-amino-4-hydroxy-6-(L-threo-1,2,3-trihydroxypropyl)-7,8-dihydropteridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.34;1:11:17.53;1:12:18.81;1:15:7.63;1:16:15.67;1:17:13.97",
        "pkb": "1:11:-1.55;1:13:1.34;1:14:-4.87;1:16:-2.95;1:17:-3.20",
        "smiles": "C[C@@H](C1=Nc2c(nc(N)[nH]c2=O)NC1)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxyporphobilinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxyporphobilinogen",
            "EcoCyc: CPD0-2058",
            "MetaCyc: CPD0-2058"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -55.76,
        "deltagerr": 0.9,
        "formula": "C10H11NO5",
        "id": "cpd26396",
        "inchikey": "ZQZFCNFBJDTDFY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "hydroxyporphobilinogen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.18;1:12:14.71;1:14:4.53;1:16:3.80",
        "pkb": "1:12:-2.93",
        "smiles": "O=C([O-])CCc1c[nH]c(CO)c1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4-trihydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4-trihydroxybenzoate; 4-Pyrogallolcarboxylic acid; 4-pyrogallolcarboxylic acid; Pyrogallolcarboxylic acid; pyrogallolcarboxylate",
            "EcoCyc: CPD0-2059",
            "MetaCyc: CPD0-2059"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -149.91,
        "deltagerr": 1.5,
        "formula": "C7H5O5",
        "id": "cpd26397",
        "inchikey": "BRRSNXCXLSVPFC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "2,3,4-trihydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.75;1:9:12.38;1:10:9.07;1:11:2.88",
        "pkb": "1:8:-6.10;1:9:-6.33;1:10:-6.66",
        "smiles": "O=C([O-])c1ccc(O)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-diaminopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-diaminopurine",
            "EcoCyc: CPD0-2060",
            "MetaCyc: CPD0-2060",
            "PlantCyc: CPD0-2060"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 81.43,
        "deltagerr": 2.56,
        "formula": "C5H9N6",
        "id": "cpd26398",
        "inchikey": "VMBIKMLKDBHIRB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "2,6-diaminopurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.66;1:8:9.60;1:10:16.91",
        "pkb": "1:6:5.50;1:7:-5.70;1:9:-0.09;1:11:8.54",
        "smiles": "NC1=[NH+]c2nc[nH]c2C(N)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ubiquinol(1)",
        "abstract_compound": null,
        "aliases": [
            "Name: ubiquinol(1); ubiquinol-1",
            "EcoCyc: CPD0-2061",
            "MetaCyc: CPD0-2061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.57,
        "deltagerr": 2.33,
        "formula": "C14H20O4",
        "id": "cpd26399",
        "inchikey": "TVLSKGDBUQMDPR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.0,
        "name": "ubiquinol(1)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.15;1:16:10.27",
        "pkb": "1:15:-4.78;1:16:-4.83;1:17:-5.39;1:18:-4.66",
        "smiles": "COc1c(O)c(C)c(CC=C(C)C)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-alpha-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-alpha-D-glucopyranoside; PNG; p-nitrophenyl-alpha-D-glucopyranoside; pNPalphaGlu",
            "EcoCyc: CPD0-2062",
            "MetaCyc: CPD0-2062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd26400",
        "inchikey": "IFBHRQDFSNCLOZ-ZIQFBCGOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "4-nitrophenyl-alpha-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.03;1:15:13.20;1:16:14.42;1:17:12.20",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:20:-5.39;1:21:-4.31",
        "smiles": "O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "linoleic acid hydroperoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (11S)-11-hydroperoxylinoleate; (11S)-11-hydroperoxylinoleic acid; (9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate; linoleic acid hydroperoxide",
            "EcoCyc: CPD0-2064",
            "MetaCyc: CPD0-2064"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 1.45,
        "formula": "C18H31O4",
        "id": "cpd26401",
        "inchikey": "PLWDMWAXENHPLY-PDBSFCERSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "linoleic acid hydroperoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.99;1:21:11.69",
        "pkb": "1:21:-4.24;1:22:-5.12",
        "smiles": "CCCCC/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline; (2S)-1-(3-mercapto-2-methylpropionyl)-L-proline; (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid; D-2-Methyl-3-mercaptopropanoyl-L-proline; D-2-methyl-3-mercaptopropanoyl-L-proline; D-3-Mercapto-2-methylpropionylproline; D-3-mercapto-2-methylpropionylproline; captopril",
            "EcoCyc: CPD0-2067",
            "MetaCyc: CPD0-2067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 49.67,
        "deltagerr": 1.63,
        "formula": "C9H14NO3S",
        "id": "cpd26402",
        "inchikey": "FAKRSMQSSFJEIM-RQJHMYQMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.0,
        "name": "(2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.02;1:14:10.10",
        "pkb": "1:11:-1.26",
        "smiles": "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "((1R)-1-((2S)-2-Aminopropionamido)ethyl)phosphonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: ((1R)-1-((2S)-2-Aminopropionamido)ethyl)phosphonic acid; ((1R)-1-((2S)-2-aminopropionamido)ethyl)phosphonic acid; (1R)-1-(L-Alanylamino)ethylphosphonic acid; (1R)-1-(L-alanylamino)ethylphosphonic acid; L-Alanyl-L-1-aminoethylphosphonic acid; L-alanyl-L-1-aminoethylphosphonic acid; alafosfalin",
            "EcoCyc: CPD0-2071",
            "MetaCyc: CPD0-2071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.53,
        "deltagerr": 1.85,
        "formula": "C5H13N2O4P",
        "id": "cpd26403",
        "inchikey": "BHAYDBSYOBONRV-IUYQGCFVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "((1R)-1-((2S)-2-Aminopropionamido)ethyl)phosphonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.03;1:9:7.87;1:10:1.50",
        "pkb": "1:6:8.55;1:8:-4.63",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](C)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-alanyl-lysyl-AMCA",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-alanyl-L-lysyl-N-epsilon-7-amino-4-methylcoumarin-3-acetate; beta-alanyl-L-lysyl-N-epsilon-7-amino-4-methylcoumarin-3-acetic acid; beta-alanyl-lysyl-AMCA; beta-alanyl-lysyl-N-epsilon-7-amino-4-methylcoumarin-3-acetic acid",
            "EcoCyc: CPD0-2072",
            "MetaCyc: CPD0-2072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.35,
        "deltagerr": 2.23,
        "formula": "C22H29N3O6",
        "id": "cpd26404",
        "inchikey": "WJCCUTGGAHHSGY-SFHVURJKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.0,
        "name": "beta-alanyl-lysyl-AMCA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:3.46;1:29:1.36",
        "pkb": "1:23:9.96;1:24:4.68;1:25:8.11;1:30:-8.41",
        "smiles": "C=C(CC[NH3+])[NH2+][C@@H](CCCCNc1ccc2c(C)c(CC(=O)[O-])c(=O)oc2c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lysyl-Z-nitro-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: lysyl-Z-nitro-proline",
            "EcoCyc: CPD0-2073",
            "MetaCyc: CPD0-2073"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26405",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "lysyl-Z-nitro-proline",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-diglyceride",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-diglyceride",
            "EcoCyc: CPD0-2076",
            "MetaCyc: CPD0-2076",
            "SoyCyc: CPD0-2076"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N2O17P2R2",
        "id": "cpd26406",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "UDP-diglyceride",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.70;1:19:13.69;1:20:12.13;1:23:2.96;1:25:0.92",
        "pkb": "1:16:-5.06;1:17:-5.60;1:19:-3.82;1:20:-4.01;1:29:-4.37",
        "smiles": "*C(=O)OCC(COP(=O)([O-])OP(=O)([O-])OO[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-methyl-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-methyl-glutamate",
            "EcoCyc: CPD0-2077",
            "MetaCyc: CPD0-2077"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.11,
        "deltagerr": 1.03,
        "formula": "C6H10NO4",
        "id": "cpd26407",
        "inchikey": "QHSCIWIRXWFIGH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "alpha-methyl-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.39;1:10:1.98",
        "pkb": "1:7:9.78",
        "smiles": "CC([NH3+])(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aUMP",
        "abstract_compound": null,
        "aliases": [
            "Name: aUMP; arabinouracil 5'-monophosphate",
            "EcoCyc: CPD0-2080",
            "MetaCyc: CPD0-2080",
            "SoyCyc: CPD0-2080"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -271.59,
        "deltagerr": 0.99,
        "formula": "C9H11N2O9P",
        "id": "cpd26408",
        "inchikey": "DJJCXFVJDGTHFX-PSQAKQOGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "aUMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.70;1:13:14.07;1:14:12.63;1:17:1.23;1:18:6.25",
        "pkb": "1:12:-5.40;1:13:-3.66;1:14:-3.79;1:20:-4.29",
        "smiles": "O=c1ccn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nicotinic acid N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: nicotinic acid N-oxide",
            "EcoCyc: CPD0-2082",
            "MetaCyc: CPD0-2082"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4NO3",
        "id": "cpd26409",
        "inchikey": "FJCFFCXMEXZEIM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.0,
        "name": "nicotinic acid N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.76",
        "pkb": "1:10:-0.37",
        "smiles": "O=C([O-])c1ccc[n+]([O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Pyridinecarboxamide, 1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Pyridinecarboxamide, 1-oxide; nicotinamide N-oxide",
            "EcoCyc: CPD0-2083",
            "MetaCyc: CPD0-2083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N2O2",
        "id": "cpd26410",
        "inchikey": "USSFUVKEHXDAPM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.0,
        "name": "3-Pyridinecarboxamide, 1-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.76",
        "pkb": "1:9:-1.97;1:10:0.02",
        "smiles": "NC(=O)c1ccc[n+]([O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methylpyridine N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methylpyridine N-oxide; 3-picoline N-oxide; beta-Picoline N-oxide",
            "EcoCyc: CPD0-2084",
            "MetaCyc: CPD0-2084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7NO",
        "id": "cpd26411",
        "inchikey": "DMGGLIWGZFZLIY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "3-Methylpyridine N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:1.34",
        "smiles": "Cc1ccc[n+]([O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-picoline N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-picoline N-oxide; Pyridine, 4-methyl-, 1-oxide; gamma-Picoline N-oxide",
            "EcoCyc: CPD0-2085",
            "MetaCyc: CPD0-2085"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7NO",
        "id": "cpd26412",
        "inchikey": "IWYYIZOHWPCALJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.0,
        "name": "4-picoline N-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:1.45",
        "smiles": "Cc1cc[n+]([O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adenosine-N1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: adenosine-N1-oxide",
            "EcoCyc: CPD0-2086",
            "MetaCyc: CPD0-2086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N5O5",
        "id": "cpd26413",
        "inchikey": "BPNBKNXDHVOEJJ-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.0,
        "name": "adenosine-N1-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.46;1:16:14.78;1:17:13.89;1:18:12.45",
        "pkb": "1:11:-7.37;1:12:4.78;1:13:-4.43;1:16:-2.98;1:17:-3.67;1:18:-3.85;1:19:-0.82;1:20:-5.44",
        "smiles": "Nc1ncnc2c1[n+]([O-])cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyridine oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridine oxide; Pyridine, 1-oxide; pyridine N-oxide perchlorate; pyridine-N-oxide",
            "EcoCyc: CPD0-2087",
            "MetaCyc: CPD0-2087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.05,
        "deltagerr": 1.89,
        "formula": "C5H5NO",
        "id": "cpd26414",
        "inchikey": "ILVXOBCQQYKLDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.0,
        "name": "Pyridine oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:1.16",
        "smiles": "[O-][n+]1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Pyridinecarboxylic acid, 1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Pyridinecarboxylic acid, 1-oxide; Picolinic acid 1-oxide; picolinic acid-N-oxide",
            "EcoCyc: CPD0-2088",
            "MetaCyc: CPD0-2088"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.83,
        "deltagerr": 1.82,
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        "id": "cpd26415",
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        "pka": "1:8:2.21",
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        "smiles": "O=C([O-])c1cccc[n+]1[O-]",
        "source": "Primary Database"
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        "abbreviation": "1,1'-sulfinyldibenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-sulfinyldibenzene; Diphenyl sulfoxide; Phenylsulfinylbenzene; phenyl sulfoxide",
            "EcoCyc: CPD0-2089",
            "MetaCyc: CPD0-2089"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "1,1'-sulfinyldibenzene",
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        "pka": "",
        "pkb": "1:13:-6.93",
        "smiles": "O=S(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
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        "abbreviation": "Benzene, (methylsulfinyl)-",
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        "name": "Benzene, (methylsulfinyl)-",
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        "smiles": "CS(=O)c1ccccc1",
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        "abbreviation": "cis-6-7-dimethyldihydro-(6H)-pterin",
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            "EcoCyc: CPD0-2094",
            "MetaCyc: CPD0-2094"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "cis-6-7-dimethyldihydro-(6H)-pterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methyldihydro-(6H)-pterin",
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        "aliases": [
            "Name: 6-methyldihydro-(6H)-pterin",
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        "mass": 10000000.0,
        "name": "6-methyldihydro-(6H)-pterin",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydro-(6H)-monapterin",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydro-(6H)-monapterin",
            "EcoCyc: CPD0-2096",
            "MetaCyc: CPD0-2096"
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "dihydro-(6H)-monapterin",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "a hydroxy butyrate",
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        "aliases": [
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            "EcoCyc: CPD0-2097",
            "MetaCyc: CPD0-2097"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a hydroxy butyrate",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "glycerol-1-amino-2-propanol",
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        "aliases": [
            "Name: glycerol-1-amino-2-propanol",
            "EcoCyc: CPD0-2098",
            "MetaCyc: CPD0-2098"
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        "charge": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "glycerol-1-amino-2-propanol",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,-dihydroxybutylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,-dihydroxybutylphosphonate",
            "AraCyc: CPD0-2099",
            "EcoCyc: CPD0-2099",
            "MetaCyc: CPD0-2099",
            "SoyCyc: CPD0-2099"
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        "mass": 170.0,
        "name": "3,4,-dihydroxybutylphosphonate",
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        "pkb": "1:5:-2.94;1:6:-3.04",
        "smiles": "O=P([O-])(O)CCC(O)CO",
        "source": "Primary Database"
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        "abbreviation": "H4-MPt",
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        "aliases": [
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        "name": "H4-MPt",
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        "smiles": "Nc1nc2c(c(=O)[nH]1)NC([C@H](O)[C@@H](O)CO)CN2",
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    },
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        "abbreviation": "succinate semialdehyde-thiamine diphosphate",
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        "aliases": [
            "Name: succinate semialdehyde-thiamine diphosphate; succinate-semialdehyde-thiamin PPi",
            "EcoCyc: CPD0-2102",
            "MetaCyc: CPD0-2102"
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        "name": "succinate semialdehyde-thiamine diphosphate",
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        "smiles": "Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])OC(O)CCC(=O)[O-])c2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acyl-sn-glycero-3-phosphoglycerol (n-C18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acyl-sn-glycero-3-phosphoglycerol (n-C18:0)",
            "EcoCyc: CPD0-2133",
            "MetaCyc: CPD0-2133"
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        "name": "2-acyl-sn-glycero-3-phosphoglycerol (n-C18:0)",
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        "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC(O)CO",
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        "abbreviation": "1-acyl-sn-glycero-3-phosphoglycerol (n-C18:0)",
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        "aliases": [
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        "name": "1-acyl-sn-glycero-3-phosphoglycerol (n-C18:0)",
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        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
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        "abbreviation": "1-acyl-sn-glycero-3-phosphoglycerol (n-C14:0)",
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        "name": "1-acyl-sn-glycero-3-phosphoglycerol (n-C14:0)",
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        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO",
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        "abbreviation": "1-acyl-sn-glycero-3-phosphoglycerol (n-C12:0)",
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        "abbreviation": "1-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0)",
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        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]",
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        "abbreviation": "1-acyl-sn-glycero-3-phosphoglycerol (n-C16:0)",
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        "abbreviation": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0)",
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        "name": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0)",
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        "abbreviation": "(S)-3-hydroxytetradecanoyl-CoA",
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        "aliases": [
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            "BiGG: 3htdcoa",
            "EcoCyc: CPD0-2171",
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        "deltag": -226.69,
        "deltagerr": 2.29,
        "formula": "C35H58N7O18P3S",
        "id": "cpd26436",
        "inchikey": "OXBHKMHNDGRDCZ-STLSENOWSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 993.0,
        "name": "(S)-3-hydroxytetradecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:12.61;1:49:0.92;1:50:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:46:-3.87",
        "smiles": "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-14:0-lysoPG",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-14:0-lysoPG; 2-14:0-lysophosphatidylglycerol; 2-Acyl-sn-glycero-3-phosphoglycerol (n-C14:0)",
            "EcoCyc: CPD0-2173",
            "MetaCyc: CPD0-2173"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -401.37,
        "deltagerr": 1.61,
        "formula": "C20H40O9P",
        "id": "cpd26437",
        "inchikey": "NHYJQQUDLXESED-RBUKOAKNSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.0,
        "name": "2-14:0-lysoPG",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.61;1:22:14.58;1:23:13.59;1:25:1.89",
        "pkb": "1:21:-2.97;1:22:-2.98;1:23:-3.39;1:24:-7.05",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0)",
            "EcoCyc: CPD0-2177",
            "MetaCyc: CPD0-2177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -326.46,
        "deltagerr": 1.72,
        "formula": "C21H44NO7P",
        "id": "cpd26438",
        "inchikey": "CKPBBEOJHAPPBT-HXUWFJFHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.0,
        "name": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.58;1:25:1.87",
        "pkb": "1:22:10.00;1:23:-2.98;1:24:-7.05",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0)",
            "EcoCyc: CPD0-2178",
            "MetaCyc: CPD0-2178"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -332.94,
        "deltagerr": 1.4,
        "formula": "C17H36NO7P",
        "id": "cpd26439",
        "inchikey": "NPAZKTOOMVQLIH-MRXNPFEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0)",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.58;1:21:1.87",
        "pkb": "1:18:10.00;1:19:-2.98;1:20:-7.05",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acyl phosphatidylglycerol (n-C14:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol (n-C14:0)",
            "EcoCyc: CPD0-2192",
            "MetaCyc: CPD0-2192"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -437.39,
        "deltagerr": 3.79,
        "formula": "C48H92O11P",
        "id": "cpd26440",
        "inchikey": "HLSZVIULNVUBQI-YWPUXERESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 876.0,
        "name": "acyl phosphatidylglycerol (n-C14:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:13.66;1:54:1.89",
        "pkb": "1:49:-3.40;1:50:-6.57;1:51:-7.04;1:52:-7.52",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acyl phosphatidylglycerol (n-C12:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol (n-C12:0)",
            "EcoCyc: CPD0-2194",
            "MetaCyc: CPD0-2194"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -447.11,
        "deltagerr": 3.3,
        "formula": "C42H80O11P",
        "id": "cpd26441",
        "inchikey": "AJCVDIXUOBZCPE-ZESVVUHVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.0,
        "name": "acyl phosphatidylglycerol (n-C12:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:13.66;1:48:1.89",
        "pkb": "1:43:-3.40;1:44:-6.57;1:45:-7.04;1:46:-7.52",
        "smiles": "CCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acyl phosphatidylglycerol (n-C18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sn-phosphatidyl-1'-(3'-acyl)-glycerol (n-C18:0); acyl phosphatidylglycerol (n-C18:0)",
            "EcoCyc: CPD0-2195",
            "MetaCyc: CPD0-2195"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -417.95,
        "deltagerr": 4.78,
        "formula": "C60H116O11P",
        "id": "cpd26442",
        "inchikey": "WCMVNCVROQLVSH-JBQXKKLXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1044.0,
        "name": "acyl phosphatidylglycerol (n-C18:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:13.66;1:66:1.89",
        "pkb": "1:61:-3.40;1:62:-6.57;1:63:-7.04;1:64:-7.52",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acyl phosphatidylglycerol (n-C16:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl phosphatidylglycerol (n-C16:0)",
            "EcoCyc: CPD0-2197",
            "MetaCyc: CPD0-2197"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -427.67,
        "deltagerr": 4.28,
        "formula": "C54H104O11P",
        "id": "cpd26443",
        "inchikey": "BSAFHIMUDGXOPA-OKPYTHRESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 960.0,
        "name": "acyl phosphatidylglycerol (n-C16:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:55:13.66;1:60:1.89",
        "pkb": "1:55:-3.40;1:56:-6.57;1:57:-7.04;1:58:-7.52",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)",
            "EcoCyc: CPD0-2202",
            "MetaCyc: CPD0-2202"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -364.86,
        "deltagerr": 4.23,
        "formula": "C40H74O10P",
        "id": "cpd26444",
        "inchikey": "OBXHKDVMOWISFV-GWHWHECRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 746.0,
        "name": "cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)",
        "notes": [
            "GC"
        ],
        "pka": "1:41:15.57;1:42:13.64;1:46:1.89",
        "pkb": "1:41:-2.97;1:42:-3.39;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-12:0-lysoPG",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-12:0-lysoPG; 2-12:0-lysophosphatidylglycerol",
            "EcoCyc: CPD0-2207",
            "MetaCyc: CPD0-2207"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -404.61,
        "deltagerr": 1.46,
        "formula": "C18H36O9P",
        "id": "cpd26445",
        "inchikey": "NTIFDVWQNKKARU-DLBZAZTESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.0,
        "name": "2-12:0-lysoPG",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:15.61;1:20:14.58;1:21:13.59;1:23:1.89",
        "pkb": "1:19:-2.97;1:20:-2.98;1:21:-3.39;1:22:-7.05",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)",
        "abstract_compound": null,
        "aliases": [
            "Name: two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)",
            "EcoCyc: CPD0-2212",
            "MetaCyc: CPD0-2212"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1238.83,
        "deltagerr": 10.51,
        "formula": "C74H112N14O39",
        "id": "cpd26446",
        "inchikey": "NWXIFLQOGBWFMT-DQUVNLNPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1824.0,
        "name": "two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:76:12.23;1:77:11.62;1:98:4.04;1:99:4.48;1:113:3.22;1:115:1.83;1:117:3.66",
        "pkb": "1:75:9.52",
        "smiles": "CC(=O)NC1=COC(CO)C2OC3O[C@@H](CO)[C@H](OC4OC(CO)C(OC5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C(=O)[O-])CCCC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)[C@@H]4NC(C)=O)[C@@H](O)[C@@H]3NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)",
            "EcoCyc: CPD0-2216",
            "MetaCyc: CPD0-2216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -293.19,
        "deltagerr": 4.22,
        "formula": "C39H74NO8P",
        "id": "cpd26447",
        "inchikey": "FTCITDHJQWUTEF-GGTDZKDPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 715.0,
        "name": "cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)",
        "notes": [
            "GC"
        ],
        "pka": "1:44:1.87",
        "pkb": "1:40:10.00;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo)",
            "EcoCyc: CPD0-2217",
            "MetaCyc: CPD0-2217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -358.38,
        "deltagerr": 4.44,
        "formula": "C44H82O10P",
        "id": "cpd26448",
        "inchikey": "ACOSNNHXZDLJJE-HBLNEQHKSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.0,
        "name": "cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo)",
        "notes": [
            "GC"
        ],
        "pka": "1:45:15.57;1:46:13.64;1:50:1.89",
        "pkb": "1:45:-2.97;1:46:-3.39;1:47:-6.74;1:48:-7.35",
        "smiles": "CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo",
            "EcoCyc: CPD0-2218",
            "MetaCyc: CPD0-2218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -286.71,
        "deltagerr": 4.43,
        "formula": "C43H82NO8P",
        "id": "cpd26449",
        "inchikey": "MSNPOXZWTBGBJR-CXZGRVSASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.0,
        "name": "cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo",
        "notes": [
            "GC"
        ],
        "pka": "1:48:1.87",
        "pkb": "1:44:10.00;1:45:-6.74;1:46:-7.35",
        "smiles": "CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0)",
            "EcoCyc: CPD0-2223",
            "MetaCyc: CPD0-2223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -323.22,
        "deltagerr": 1.88,
        "formula": "C23H48NO7P",
        "id": "cpd26450",
        "inchikey": "KIHAGWUUUHJRMS-JOCHJYFZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.0,
        "name": "2-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:14.58;1:27:1.87",
        "pkb": "1:24:10.00;1:25:-2.98;1:26:-7.05",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1)",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1); phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1)",
            "EcoCyc: CPD0-2230",
            "MetaCyc: CPD0-2230"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -580.68,
        "deltagerr": 2.84,
        "formula": "C38H69O13P2",
        "id": "cpd26451",
        "inchikey": "PTJJTQQVMKSSOK-WFDPYMBVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 798.0,
        "name": "Phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1)",
        "notes": [
            "GC"
        ],
        "pka": "1:39:13.70;1:43:1.35;1:44:6.53;1:46:2.04",
        "pkb": "1:39:-3.41;1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferric aerobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: ferric aerobactin",
            "EcoCyc: CPD0-2234",
            "MetaCyc: CPD0-2234"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30FeN4O13",
        "id": "cpd26452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.392,
        "name": "ferric aerobactin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.08;1:24:12.64;1:31:2.81;1:33:3.41",
        "pkb": "1:25:-0.33;1:26:0.34",
        "smiles": "CC1=O~[Fe]2345~O=C(C)N(CCCCC(C(=O)[O-])NC(=O)CC(CC(=O)NC(C(=O)[O-])CCCCN1O~2)(O~3)C(=O)O~4)O~5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-deoxy-N-6-hydroxylaminopurine triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxy-N-6-hydroxylaminopurine triphosphate; 6-N-Hydroxylaminopurine deoxynucleoside triphosphate; Inosine 5'-(tetrahydrogen triphosphate), 2'-deoxy-, 6-oxime; [(2R,3S,5R)-3-hydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl; [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate; [hydroxy(phosphooxy)phosphoryl] hydrogen phosphate; dHAPTP",
            "EcoCyc: CPD0-2250",
            "MetaCyc: CPD0-2250"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -667.05,
        "deltagerr": 3.03,
        "formula": "C10H13N5O13P3",
        "id": "cpd26453",
        "inchikey": "ZARICQQUEGTEEV-RRKCRQDMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 507.0,
        "name": "2'-deoxy-N-6-hydroxylaminopurine triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.37;1:18:7.42;1:19:1.53;1:21:3.22;1:23:0.89",
        "pkb": "1:11:3.97;1:12:-8.27;1:13:-1.32;1:14:-6.52",
        "smiles": "O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NO)ncnc32)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-ethyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-ethyl-L-glutamate",
            "EcoCyc: CPD0-2267",
            "MetaCyc: CPD0-2267",
            "PlantCyc: CPD0-2267",
            "SoyCyc: CPD0-2267"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.95,
        "deltagerr": 1.03,
        "formula": "C7H12NO4",
        "id": "cpd26454",
        "inchikey": "QFYBYZLHPIALCZ-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "alpha-ethyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.49;1:11:2.09",
        "pkb": "1:8:9.84",
        "smiles": "CC[C@]([NH3+])(CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "two disacharide linked murein units, tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
        "abstract_compound": null,
        "aliases": [
            "Name: two disacharide linked murein units, tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
            "EcoCyc: CPD0-2270",
            "MetaCyc: CPD0-2270"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1238.83,
        "deltagerr": 10.51,
        "formula": "C74H112N14O39",
        "id": "cpd26455",
        "inchikey": "KGQATEQHQGANJW-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1824.0,
        "name": "two disacharide linked murein units, tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:77:11.86;1:79:13.41;1:97:4.48;1:99:4.04;1:114:3.21;1:115:1.83;1:117:3.66",
        "pkb": "1:75:9.52",
        "smiles": "CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C4NC(C)=O)C(O)C3NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AP4-PL",
        "abstract_compound": null,
        "aliases": [
            "Name: AP4-PL; adenosine tetraphosphopyridoxal; adenosine-(5')tetraphospho(5')pyridoxal",
            "EcoCyc: CPD0-2275",
            "MetaCyc: CPD0-2275"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -879.85,
        "deltagerr": 4.02,
        "formula": "C18H20N6O18P4",
        "id": "cpd26456",
        "inchikey": "GQWHVFNISFUGRD-XKLVTHTNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "AP4-PL",
        "notes": [
            "GC"
        ],
        "pka": "1:26:7.97;1:30:2.78;1:32:3.37;1:34:0.60;1:36:0.74",
        "pkb": "1:21:4.93;1:22:-7.46;1:23:-1.06;1:26:-5.84",
        "smiles": "Cc1ncc(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(C=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycine ethyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: glycine ethyl ester",
            "EcoCyc: CPD0-2276",
            "MetaCyc: CPD0-2276"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 15.4,
        "deltagerr": 0.54,
        "formula": "C4H10NO2",
        "id": "cpd26457",
        "inchikey": "NTNZTEQNFHNYBC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.0,
        "name": "glycine ethyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:7.09;1:6:-7.48",
        "smiles": "CCOC(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-propargylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-propargylglycine; PPG",
            "AraCyc: CPD0-2281",
            "EcoCyc: CPD0-2281",
            "MetaCyc: CPD0-2281",
            "PlantCyc: CPD0-2281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.39,
        "deltagerr": 5.36,
        "formula": "C5H7NO2",
        "id": "cpd26458",
        "inchikey": "XSJLQGMTIHCDSS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "N-propargylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:2.54",
        "pkb": "1:6:8.36",
        "smiles": "C#CC[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "inner core oligosaccharide lipid A (E coli)",
        "abstract_compound": null,
        "aliases": [
            "Name: inner core oligosaccharide lipid A (E coli); inner core oligosaccharide-lipid A with Kdo(III) and L-rhamnose (E. coli)",
            "EcoCyc: CPD0-2295",
            "MetaCyc: CPD0-2295"
        ],
        "charge": -11,
        "comprised_of": null,
        "deltag": -2818.46,
        "deltagerr": 14.48,
        "formula": "C145H251N2O74P4",
        "id": "cpd26459",
        "inchikey": "VGNYIXGNBZALFJ-KBFCOCJBSA-C",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3338.0,
        "name": "inner core oligosaccharide lipid A (E coli)",
        "notes": [
            "GC"
        ],
        "pka": "1:186:1.51;1:187:5.70;1:188:1.04;1:190:5.24;1:192:0.21;1:193:6.08;1:194:0.66;1:195:6.56",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iodonium diphenyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,1'-biphenyl)-2,2'-diyliodonium; 2,2'-biphenylyleneiodonium; dibenziodolium; diphenyleneiodonium; iodonium diphenyl chloride",
            "EcoCyc: CPD0-2301",
            "MetaCyc: CPD-19571; CPD0-2301"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 153.86,
        "deltagerr": 2.87,
        "formula": "C12H8I",
        "id": "cpd26460",
        "inchikey": "QFXKXRXFBRLLPQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 279.0,
        "name": "iodonium diphenyl chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "c1ccc2c(c1)[I+]c1ccccc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-carboxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxybenzaldehyde",
            "EcoCyc: CPD0-2303",
            "MetaCyc: CPD0-2303"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.29,
        "deltagerr": 0.67,
        "formula": "C8H5O3",
        "id": "cpd26461",
        "inchikey": "UHDNUPHSDMOGCR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "3-carboxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.92",
        "pkb": "1:9:-7.12",
        "smiles": "O=Cc1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "casuarine",
        "abstract_compound": null,
        "aliases": [
            "Name: casuarine",
            "EcoCyc: CPD0-2306",
            "MetaCyc: CPD0-2306"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -163.5,
        "deltagerr": 1.86,
        "formula": "C8H16NO5",
        "id": "cpd26462",
        "inchikey": "AXTGOJVKRHFYBT-XAZAIFFQSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.0,
        "name": "casuarine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.65;1:11:14.34;1:12:12.93;1:13:13.54;1:14:8.14",
        "pkb": "1:9:15.67;1:10:-2.79;1:11:-3.33;1:12:-3.46;1:13:-3.46;1:14:-3.47",
        "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)C[NH+]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (dihexadec-9-enoyl, n-C16:1)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (dihexadec-9-enoyl, n-C16:1)",
            "EcoCyc: CPD0-2330",
            "MetaCyc: CPD0-2330"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -368.18,
        "deltagerr": 2.84,
        "formula": "C38H70O10P",
        "id": "cpd26463",
        "inchikey": "GHQNERCMPIDAAU-WFDPYMBVSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.0,
        "name": "phosphatidylglycerol (dihexadec-9-enoyl, n-C16:1)",
        "notes": [
            "GC"
        ],
        "pka": "1:39:15.57;1:40:13.64;1:44:1.89",
        "pkb": "1:39:-2.97;1:40:-3.39;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydroxybenzohydroxamoyl adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxybenzohydroxamoyl adenylate",
            "EcoCyc: CPD0-2332",
            "MetaCyc: CPD0-2332"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -318.96,
        "deltagerr": 3.33,
        "formula": "C17H18N6O10P",
        "id": "cpd26464",
        "inchikey": "LEWKVDPDYQQZGN-DMEFTLKTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.0,
        "name": "2,3-dihydroxybenzohydroxamoyl adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.61;1:24:11.29;1:25:8.15;1:27:14.20;1:30:-7.46",
        "pkb": "1:19:3.94;1:20:1.16;1:21:-1.05;1:24:-6.33;1:25:-6.58;1:27:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])ONC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dimethyl-1,4-naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dimethyl-1,4-naphthoquinone",
            "EcoCyc: CPD0-2337",
            "MetaCyc: CPD0-2337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.66,
        "deltagerr": 2.13,
        "formula": "C12H10O2",
        "id": "cpd26465",
        "inchikey": "LGFDNUSAWCHVJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "2,3-dimethyl-1,4-naphthoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.21;1:14:-9.14",
        "smiles": "CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EII",
        "abstract_compound": null,
        "aliases": [
            "Name: EII; EIICBGlc",
            "EcoCyc: CPD0-2342",
            "MetaCyc: CPD0-2342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26466",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "EII",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adeninylpentylcobalamin",
        "abstract_compound": null,
        "aliases": [
            "Name: adeninylpentylcobalamin",
            "EcoCyc: CPD0-2347",
            "MetaCyc: CPD0-2347"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H103CoN18O14P",
        "id": "cpd26467",
        "inchikey": "XDNXLCKHRUJNBX-WZHZPDAFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1534.0,
        "name": "adeninylpentylcobalamin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc2c(cc1C)N1C=N2[Co+](N2/C/3=C(/C)\\C4=N/C(=C\\C5=N/C(=C(/C)\\C6=N[C@@](C)([C@H]2[C@H](CC(=O)N)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]2[C@@H](CO)O[C@H]1[C@@H]2O)[C@@](C)(CC(=O)N)[C@@H]6CCC(=O)N)/[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)/C(C)(C)[C@@H]4CCC(=O)N)CCCCCn1cnc2c(N)ncnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-2350",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2350; Spliced-tRNA-precursor",
            "AraCyc: CPD0-2350",
            "CornCyc: CPD0-2350",
            "EcoCyc: CPD0-2350",
            "MaizeCyc: CPD0-2350",
            "MetaCyc: CPD0-2350; Spliced-tRNA-precursor"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O16P3R4",
        "id": "cpd26468",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-2350",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.35;1:13:2.47;1:20:12.75;1:27:1.73;1:31:3.02",
        "pkb": "1:6:-3.67;1:8:-4.45;1:20:-3.67;1:22:-3.85",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-2351",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2351",
            "AraCyc: CPD0-2351",
            "CornCyc: CPD0-2351",
            "EcoCyc: CPD0-2351",
            "MetaCyc: CPD0-2351",
            "PoplarCyc: CPD0-2351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-2351",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-2352",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2352",
            "AraCyc: CPD0-2352",
            "BrachyCyc: CPD0-2352",
            "ChlamyCyc: CPD0-2352",
            "CornCyc: CPD0-2352",
            "MetaCyc: CPD0-2352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26470",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-2352",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-2353",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2353",
            "AraCyc: CPD0-2353",
            "BrachyCyc: CPD0-2353",
            "ChlamyCyc: CPD0-2353",
            "CornCyc: CPD0-2353",
            "MetaCyc: CPD0-2353"
        ],
        "charge": 0,
        "comprised_of": null,
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        "abbreviation": "CPD0-2354",
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        "aliases": [
            "Name: CPD0-2354",
            "AraCyc: CPD0-2354",
            "CornCyc: CPD0-2354",
            "EcoCyc: CPD0-2354",
            "MaizeCyc: CPD0-2354",
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        "source": "Primary Database"
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        "abbreviation": "dioctylamine",
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        "aliases": [
            "Name: dioctylamine",
            "EcoCyc: CPD0-2355",
            "MetaCyc: CPD0-2355"
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        "name": "dioctylamine",
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            "EQ",
            "EQU"
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        "pka": "",
        "pkb": "1:17:10.75",
        "smiles": "CCCCCCCC[NH2+]CCCCCCCC",
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        "abbreviation": "La3+",
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        "aliases": [
            "Name: La3+",
            "CornCyc: CPD0-2356",
            "EcoCyc: CPD0-2356",
            "MetaCyc: CPD0-2356"
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        "charge": 3,
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        "deltag": 10000000.0,
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        "formula": "La",
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        "inchikey": "CZMAIROVPAYCMU-UHFFFAOYSA-N",
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        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[La+3]",
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        "abbreviation": "6-phosphonouridine 5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-phosphonouridine 5'-monophosphate",
            "EcoCyc: CPD0-2358",
            "MetaCyc: CPD0-2358"
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        "charge": -3,
        "comprised_of": null,
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        "formula": "C9H11N2O12P2",
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        "inchikey": "UOHNQAKDCVUDFE-YXZULKJRSA-K",
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        "name": "6-phosphonouridine 5'-monophosphate",
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        "pka": "1:10:9.70;1:13:14.07;1:14:12.63;1:16:7.95;1:18:2.96;1:20:1.22;1:21:6.24",
        "pkb": "1:13:-3.66;1:14:-3.79;1:23:-4.33",
        "smiles": "O=c1cc(P(=O)([O-])O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
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    {
        "abbreviation": "dihydrooxonate",
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        "aliases": [
            "Name: dihydrooxonate",
            "EcoCyc: CPD0-2359",
            "MetaCyc: CPD0-2359"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -148.52,
        "deltagerr": 1.85,
        "formula": "C4H3N3O4",
        "id": "cpd26476",
        "inchikey": "IERGEQSWHZCWIS-UHFFFAOYSA-L",
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        "pkb": "1:10:2.96;1:11:-9.23",
        "smiles": "O=C1[N-]C(=O)NC(C(=O)[O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "linoleic acid peroxide",
        "abstract_compound": null,
        "aliases": [
            "Name: linoleic acid peroxide",
            "EcoCyc: CPD0-2361",
            "MetaCyc: CPD0-2361"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "linoleic acid peroxide",
        "notes": null,
        "pka": "",
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    {
        "abbreviation": "A-aminopropionaldehyde",
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        "aliases": [
            "Name: A-aminopropionaldehyde",
            "EcoCyc: CPD0-2368",
            "MetaCyc: CPD0-2368"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "A-aminopropionaldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Primary Database"
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    {
        "abbreviation": "4-hydroxy-L-allo-threonine",
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        "aliases": [
            "Name: 4-hydroxy-L-allo-threonine",
            "EcoCyc: CPD0-2375",
            "MetaCyc: CPD0-2375"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -73.7,
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        "formula": "C4H9NO4",
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        "name": "4-hydroxy-L-allo-threonine",
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            "EQU"
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        "pka": "1:6:15.62;1:7:13.80;1:8:1.92",
        "pkb": "1:5:8.62;1:6:-2.97;1:7:-3.42",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](O)CO",
        "source": "Primary Database"
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        "abbreviation": "(GspS)2",
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        "aliases": [
            "Name: (GspS)2; glutathionylspermidine disulfide",
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            "MetaCyc: CPD0-2379"
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        "formula": "C34H70N12O10S2",
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        "pka": "1:54:1.44;1:56:2.05",
        "pkb": "1:35:10.10;1:36:8.29;1:37:7.74;1:38:9.03;1:39:10.63;1:40:9.52",
        "smiles": "[NH3+]CCC[NH2+]CCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCCC[NH2+]CCC[NH3+])NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "methylated tellurite",
        "abstract_compound": null,
        "aliases": [
            "Name: methanetelluronate; methylated tellurite",
            "EcoCyc: CPD0-2381",
            "MetaCyc: CPD0-2381"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3O3Te",
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        "inchikey": "DPPANEFZFQYGIG-UHFFFAOYSA-M",
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        "name": "methylated tellurite",
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        "pka": "1:2:-4.00",
        "pkb": "",
        "smiles": "C[Te](=O)(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "6-chloropurine",
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        "aliases": [
            "Name: 6-chloropurine",
            "EcoCyc: CPD0-2383",
            "MetaCyc: CPD0-2383"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.74,
        "formula": "C5H3ClN4",
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        "inchikey": "ZKBQDFAWXLTYKS-UHFFFAOYSA-N",
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        "name": "6-chloropurine",
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        "pkb": "1:8:-0.86;1:9:1.98;1:10:-9.21",
        "smiles": "Clc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
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        "abbreviation": "ferrous sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: ferrous sulfate; iron sulfate",
            "EcoCyc: CPD0-2386",
            "MetaCyc: CPD0-2386"
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        "comprised_of": null,
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        "mass": 151.905,
        "name": "ferrous sulfate",
        "notes": null,
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        "source": "Primary Database"
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        "abbreviation": "magnesium sulfate heptahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Epsom salt; MgSO4(H2O)7; MgSO4*7H2O; magnesium sulfate heptahydrate",
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            "MetaCyc: CPD0-2387"
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        "name": "magnesium sulfate heptahydrate",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "disodium phosphate heptahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: disodium phosphate heptahydrate; sodium phosphate dibasic heptahydrate",
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        "comprised_of": null,
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        "id": "cpd26485",
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        "linked_compound": null,
        "mass": 269.072,
        "name": "disodium phosphate heptahydrate",
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        "source": "Primary Database"
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    {
        "abbreviation": "ZnSO4",
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        "aliases": [
            "Name: ZnSO4; zinc sulfate",
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        "mass": 161.43799,
        "name": "ZnSO4",
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        "source": "Primary Database"
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    {
        "abbreviation": "MnCl2",
        "abstract_compound": null,
        "aliases": [
            "Name: MnCl2; manganese chloride",
            "EcoCyc: CPD0-2394",
            "MetaCyc: CPD0-2394"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 125.843994,
        "name": "MnCl2",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
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        "abbreviation": "ammonium molybdate",
        "abstract_compound": null,
        "aliases": [
            "Name: ammonium molybdate; ammonium orthomolybdate",
            "EcoCyc: CPD0-2398",
            "MetaCyc: CPD0-2398"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 196.01399,
        "name": "ammonium molybdate",
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        "source": "Primary Database"
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        "abbreviation": "Tricine",
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        "aliases": [
            "Name: N-tris(hydroxymethyl)methylglycine; Tricine; tricine",
            "EcoCyc: CPD0-2399",
            "MetaCyc: CPD0-2399"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -61.38,
        "deltagerr": 1.41,
        "formula": "C6H13NO5",
        "id": "cpd26489",
        "inchikey": "SEQKRHFRPICQDD-UHFFFAOYSA-N",
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        "is_core": 1,
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        "mass": 179.0,
        "name": "Tricine",
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        "pka": "1:8:14.16;1:9:14.73;1:10:15.30;1:11:2.86",
        "pkb": "1:7:7.61;1:8:-2.96;1:9:-2.96;1:10:-2.96",
        "smiles": "O=C([O-])C[NH2+]C(CO)(CO)CO",
        "source": "Primary Database"
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        "abbreviation": "7-methyl-preQ0",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-methyl-preQ0",
            "EcoCyc: CPD0-2400",
            "MetaCyc: CPD0-2400"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 43.57,
        "deltagerr": 2.31,
        "formula": "C8H12N5O",
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        "linked_compound": null,
        "mass": 193.0,
        "name": "7-methyl-preQ0",
        "notes": [
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        "pka": "1:12:11.03",
        "pkb": "1:9:8.35;1:10:-5.10;1:11:4.53",
        "smiles": "Cn1cc(C[NH3+])c2c(=O)[nH]c(N)nc21",
        "source": "Primary Database"
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        "abbreviation": "p-nitrophenyl butyrate",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD0-2413"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11NO4",
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        "inchikey": "DVDUMIQZEUTAGK-UHFFFAOYSA-N",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 209.0,
        "name": "p-nitrophenyl butyrate",
        "notes": [
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        "pka": "",
        "pkb": "1:12:-7.18",
        "smiles": "CCCC(=O)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxybutanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2-butanone; 1-hydroxybutanone; hydroxybutanone",
            "EcoCyc: CPD0-2414",
            "MetaCyc: CPD0-2414"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 8.92,
        "deltagerr": 0.19,
        "formula": "C4H8O2",
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        "inchikey": "GFAZHVHNLUBROE-UHFFFAOYSA-N",
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        "name": "1-hydroxybutanone",
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        "pka": "1:5:13.87",
        "pkb": "1:5:-3.29;1:6:-7.87",
        "smiles": "CCC(=O)CO",
        "source": "Primary Database"
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        "abbreviation": "ferrous sulfate heptahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: FeSO4-7H2O; Ferrous sulfate heptahydrate; Iron (II) sulfate heptahydrate; Iron sulfate heptahyrate; ferrous sulfate heptahydrate",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 278.01,
        "name": "ferrous sulfate heptahydrate",
        "notes": null,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "calcium nitrate tetrahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: calcium nitrate tetrahydrate",
            "EcoCyc: CPD0-2419",
            "MetaCyc: CPD0-2419"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 236.15001,
        "name": "calcium nitrate tetrahydrate",
        "notes": null,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "zinc sulfate heptahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Zinc sulfate heptahydrate; ZnSO4-7H2O; zinc sulfate heptahydrate",
            "EcoCyc: CPD0-2420",
            "MetaCyc: CPD0-2420"
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        "charge": 0,
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        "id": "cpd26495",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.54297,
        "name": "zinc sulfate heptahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sodium acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium acetate",
            "EcoCyc: CPD0-2422",
            "MetaCyc: CPD0-2422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "ClNa",
        "id": "cpd26496",
        "inchikey": "FAPWRFPIFSIZLT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.034,
        "name": "sodium acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:-7.00",
        "pkb": "",
        "smiles": "[Cl-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monoammonium dihydrogen phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: monoammonium dihydrogen phosphate",
            "EcoCyc: CPD0-2427",
            "MetaCyc: CPD0-2427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26497",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.033005,
        "name": "monoammonium dihydrogen phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2',2''-Nitrilotriethanol hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2',2''-Nitrilotriethanol hydrochloride; 2,2',2''-Nitrilotrisethanol hydrochloride; TEA-Hydrochloride; Tris(2-hydroxyethyl)amine hydrochloride; triethanolamine HCI",
            "EcoCyc: CPD0-2430",
            "MetaCyc: CPD0-2430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.28,
        "deltagerr": 1.34,
        "formula": "C6H16ClNO3",
        "id": "cpd26498",
        "inchikey": "HHLJUSLZGFYWKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.65001,
        "name": "2,2',2''-Nitrilotriethanol hydrochloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:15.12;1:7:15.59;1:10:16.07;2:1:-7.00",
        "pkb": "1:1:8.44;1:4:-2.54;1:7:-2.54;1:10:-2.54",
        "smiles": "OCC[NH+](CCO)CCO.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sodium pyruvate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium pyruvate; sodium pyruvate",
            "EcoCyc: CPD0-2431",
            "MetaCyc: CPD0-2431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26499",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.045,
        "name": "sodium pyruvate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monobasic sodium phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Monosodium phosphate; NaH2PO4; Sodium phosphate monobasic; monobasic sodium phosphate; monosodium phosphate; sodium dihydrogen phosphate",
            "EcoCyc: CPD0-2432",
            "MetaCyc: CPD0-2432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26500",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.985,
        "name": "monobasic sodium phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dipotassium phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: K2HPO4; dipotassium phosphate",
            "EcoCyc: CPD0-2433",
            "MetaCyc: CPD0-2433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26501",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.183,
        "name": "dipotassium phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sodium citrate trihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium citrate trihydrate",
            "EcoCyc: CPD0-2434",
            "MetaCyc: CPD0-2434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26502",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.146,
        "name": "sodium citrate trihydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cycloamylose",
        "abstract_compound": null,
        "aliases": [
            "Name: cycloamylose",
            "EcoCyc: CPD0-2435",
            "MetaCyc: CPD0-2435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26503",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cycloamylose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphonocytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphonocytosine",
            "EcoCyc: CPD0-2458",
            "MetaCyc: CPD0-2458"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4N2O3P",
        "id": "cpd26504",
        "inchikey": "MMIJDRVRZBDRJA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "phosphonocytosine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.39;1:5:9.54;1:7:2.92",
        "pkb": "",
        "smiles": "O=C1NC=CP(=O)([O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "importal",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactopyranosyl-(1->4)-D-glucitol; importal",
            "EcoCyc: CPD0-2460",
            "MetaCyc: CPD0-2460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.62,
        "deltagerr": 0.55,
        "formula": "C12H24O11",
        "id": "cpd26505",
        "inchikey": "VQHSOMBJVWLPSR-JVCRWLNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0,
        "name": "importal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.04;1:15:14.61;1:16:14.18;1:17:13.60;1:18:12.71;1:19:13.16;1:20:15.68;1:21:12.10",
        "pkb": "1:14:-2.97;1:15:-2.98;1:16:-3.52;1:17:-3.52;1:18:-3.65;1:19:-3.65;1:20:-3.68;1:21:-3.95",
        "smiles": "OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxoadenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyadenine; 2-oxoadenine; isoguanine",
            "EcoCyc: CPD0-2461",
            "MetaCyc: CPD0-2461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.66,
        "deltagerr": 1.07,
        "formula": "C5H5N5O",
        "id": "cpd26506",
        "inchikey": "DRAVOWXCEBXPTN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0,
        "name": "2-oxoadenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:8.64;1:10:10.87",
        "pkb": "1:7:2.85;1:9:-4.61",
        "smiles": "Nc1nc(=O)[nH]c2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-4-amino-4,5-dihydro-2-furancarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-amino-4,5-dihydro-2-furancarboxylate; (S)-4-amino-4,5-dihydro-2-furancarboxylic acid; S-ADFA",
            "EcoCyc: CPD0-2462",
            "MetaCyc: CPD0-2462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.32,
        "deltagerr": 1.12,
        "formula": "C5H7NO3",
        "id": "cpd26507",
        "inchikey": "VFERKVPEPDAXQV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.0,
        "name": "(S)-4-amino-4,5-dihydro-2-furancarboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.21",
        "pkb": "1:6:9.07;1:9:-5.61",
        "smiles": "[NH3+]C1C=C(C(=O)[O-])OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phospho-alpha-D-ribosyl 1,2-cyclic phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phospho-alpha-D-ribose 1,2-cyclic phosphate; 5-phospho-alpha-D-ribosyl 1,2-cyclic phosphate; PRcP; alpha-D-Ribose 1,2-cyclic phosphate 5-phosphate; alpha-D-ribose-1,2-cyclic-phosphate 5-phosphate; alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate",
            "EcoCyc: CPD0-2463",
            "KEGG: C20440",
            "MetaCyc: CPD0-2463"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -460.52,
        "deltagerr": 0.88,
        "formula": "C5H7O10P2",
        "id": "cpd26508",
        "inchikey": "OXGUIUWFXGIWNM-TXICZTDVSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.0,
        "name": "5-phospho-alpha-D-ribosyl 1,2-cyclic phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:1.04;1:11:6.25;1:13:1.69;1:17:12.98",
        "pkb": "1:3:-4.40;1:17:-3.70",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H]2OP(=O)([O-])O[C@@H]2[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TpGc",
        "abstract_compound": null,
        "aliases": [
            "Name: TpGc; tryptamine guanosine carbamate",
            "EcoCyc: CPD0-2464",
            "MetaCyc: CPD0-2464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.51,
        "deltagerr": 3.46,
        "formula": "C21H23N7O6",
        "id": "cpd26509",
        "inchikey": "WKHCFGWBMMFLHU-NVQRDWNXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.0,
        "name": "TpGc",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.07;1:24:16.20;1:27:10.16;1:29:13.94;1:30:12.46",
        "pkb": "1:22:-5.49;1:25:0.52;1:26:-2.63;1:29:-3.67;1:30:-3.85",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroxypent-3-en-2-one-5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxypent-3-en-2-one 5-phosphate; 3,4-dihydroxypent-3-en-2-one-5-phosphate",
            "EcoCyc: CPD0-2466",
            "MetaCyc: CPD0-2466"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -269.48,
        "deltagerr": 0.37,
        "formula": "C5H7O7P",
        "id": "cpd26510",
        "inchikey": "GCSBDMYNTBWBDK-SNAWJCMRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "3,4-dihydroxypent-3-en-2-one-5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.14;1:8:7.84;1:9:1.71;1:10:6.69",
        "pkb": "1:6:-8.19;1:7:-5.85;1:8:-4.36",
        "smiles": "CC(=O)/C(O)=C(\\O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-2,4-pentadione-5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-2,4-pentadione-5-phosphate; 3-hydroxy-2,4-pentanedione phosphate; 3-hydroxy-5-phosphooxypentane-2,4-dione; P-HPD",
            "EcoCyc: CPD0-2467",
            "MetaCyc: CPD0-2467"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -269.06,
        "deltagerr": 0.37,
        "formula": "C5H7O7P",
        "id": "cpd26511",
        "inchikey": "AKHNGSPNHAFBII-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.0,
        "name": "3-hydroxy-2,4-pentadione-5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.55;1:8:10.99;1:9:1.17;1:11:6.20",
        "pkb": "1:6:-7.94;1:7:-9.14;1:8:-4.29",
        "smiles": "CC(=O)C(O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,4-trihydroxy-2-pentanone-5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,4-trihydroxy-2-pentanone 5-phosphate; 3,4,4-trihydroxy-2-pentanone-5-phosphate; 3,4,4-trihydroxy-2-pentaone 5-phosphate; 3,4,4-trihydroxy-5-phosphooxypentan-2-one; P-TPO",
            "EcoCyc: CPD0-2468",
            "MetaCyc: CPD0-2468"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -396.73,
        "deltagerr": 0.58,
        "formula": "C5H9O8P",
        "id": "cpd26512",
        "inchikey": "RKCAPQYKXONRSI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "3,4,4-trihydroxy-2-pentanone-5-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.70;1:7:13.26;1:8:10.10;1:9:11.88;1:10:1.41;1:12:6.44",
        "pkb": "1:6:-7.99;1:7:-4.34;1:8:-4.83;1:9:-4.83",
        "smiles": "CC(=O)C(O)C(O)(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD0-2471",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD0-2471",
            "EcoCyc: CPD0-2471",
            "MetaCyc: CPD0-2471"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N2O7R",
        "id": "cpd26513",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD0-2471",
        "notes": [
            "GC"
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        "pka": "1:9:12.81;1:11:3.69;1:13:2.53;1:20:3.15",
        "pkb": "1:8:7.68;1:12:-3.39",
        "smiles": "*[NH2+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6R)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide; (6R)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide; (R)-NADH-hydrate; (R)-NADHX",
            "AraCyc: CPD0-2472",
            "CornCyc: CPD0-2472",
            "EcoCyc: CPD0-2472",
            "KEGG: C20482",
            "MetaCyc: CPD0-2472"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -303.16,
        "deltagerr": 1.59,
        "formula": "C21H29N7O15P2",
        "id": "cpd26514",
        "inchikey": "IDBZKGQRLBFUFQ-MTKBYBFRSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 683.0,
        "name": "(6R)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.28;1:18:14.00;1:22:-7.46;1:26:-1.05;1:36:12.91",
        "pkb": "1:6:2.28;1:9:1.85;1:14:-3.85;1:15:4.93;1:18:-3.67;1:36:-3.78",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl-2,3-dihydroxyphenylpropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl-2,3-dihydroxyphenylpropanoate; methyl-2,3-dihydroxyphenylpropionate",
            "EcoCyc: CPD0-2475",
            "MetaCyc: CPD0-2475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.6,
        "deltagerr": 1.13,
        "formula": "C10H12O4",
        "id": "cpd26515",
        "inchikey": "KNMXKRHFQAZHRI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.0,
        "name": "methyl-2,3-dihydroxyphenylpropionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.68;1:13:9.23",
        "pkb": "1:11:-6.29;1:12:-7.03;1:13:-6.33",
        "smiles": "COC(=O)CCc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-phenylethylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phenylethylcatechol",
            "EcoCyc: CPD0-2476",
            "MetaCyc: CPD0-2476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.81,
        "deltagerr": 1.33,
        "formula": "C14H14O2",
        "id": "cpd26516",
        "inchikey": "CARAGGJGMNFWBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "3-phenylethylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:9.54;1:16:12.97",
        "pkb": "1:15:-6.29;1:16:-6.28",
        "smiles": "Oc1cccc(CCc2ccccc2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-benzenediol, 3-propyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-benzenediol, 3-propyl-; 3-propylbenzene-1,2-diol; 3-propylcatechol",
            "EcoCyc: CPD0-2477",
            "MetaCyc: CPD0-2477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.91,
        "deltagerr": 1.06,
        "formula": "C9H12O2",
        "id": "cpd26517",
        "inchikey": "GOZVFLWHGAXTPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "1,2-benzenediol, 3-propyl-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.55;1:11:12.98",
        "pkb": "1:10:-6.29;1:11:-6.28",
        "smiles": "CCCc1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RPnTP",
        "abstract_compound": null,
        "aliases": [
            "Name: RPnTP; alpha-D-Ribose 1-methylphosphonate 5-triphosphate; alpha-D-ribose-1-(methyl)phosphonate-5-triphosphate; alpha-D-ribose-1-methylphosphonate-5-triphosphate",
            "EcoCyc: CPD0-2479",
            "KEGG: C20422",
            "MetaCyc: CPD0-2479"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -848.1,
        "deltagerr": 2.12,
        "formula": "C6H12O16P4",
        "id": "cpd26518",
        "inchikey": "UXNHAIRVTPGNPL-KVTDHHQDSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.0,
        "name": "RPnTP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.30;1:15:0.75;1:18:2.55;1:19:7.42;1:23:1.43;1:25:12.28;1:26:13.91",
        "pkb": "1:3:-4.40;1:25:-3.96;1:26:-3.68",
        "smiles": "CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PRPn",
        "abstract_compound": null,
        "aliases": [
            "Name: PRPn; alpha-D-Ribose 1-methylphosphonate 5-phosphate; alpha-D-ribose-1-methylphosphonate 5-phosphate; alpha-D-ribose-1-methylphosphonate-5-phosphate",
            "EcoCyc: CPD0-2480",
            "KEGG: C20423",
            "MetaCyc: CPD0-2480"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -430.55,
        "deltagerr": 1.95,
        "formula": "C6H11O10P2",
        "id": "cpd26519",
        "inchikey": "RITBIFGLPRFTSB-KVTDHHQDSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "PRPn",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:0.96;1:11:6.25;1:15:1.57;1:17:12.28;1:18:13.91",
        "pkb": "1:3:-4.40;1:17:-3.96;1:18:-3.68",
        "smiles": "CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2,3-dihydroxybenzoylserine)3",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,3-dihydroxybenzoylserine)3; N-(2,3-dihydroxybenzoyl)-L-serine trimer",
            "EcoCyc: CPD0-2483",
            "MetaCyc: CPD0-2483"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -279.52,
        "deltagerr": 3.45,
        "formula": "C30H28N3O16",
        "id": "cpd26520",
        "inchikey": "NTWRWGRCGVKQNS-BZSNNMDCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(2,3-dihydroxybenzoylserine)3",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.39;1:36:11.92;1:37:11.44;1:38:8.78;1:39:8.30;1:40:7.82;1:45:2.80",
        "pkb": "1:35:-6.33;1:36:-6.33;1:37:-6.33;1:38:-6.56;1:39:-6.56;1:40:-6.56",
        "smiles": "O=C(N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)C(=O)[O-])c1cccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactofuranose",
            "EcoCyc: CPD0-2485",
            "MetaCyc: CPD0-2485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.09,
        "deltagerr": 0.35,
        "formula": "C6H12O6",
        "id": "cpd26521",
        "inchikey": "AVVWPBAENSWJCB-DGPNFKTASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-galactofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.57;1:8:12.77;1:9:13.47;1:10:14.37;1:11:11.30",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.69;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-galactofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-galactofuranose",
            "EcoCyc: CPD0-2486",
            "MetaCyc: CPD0-2486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.09,
        "deltagerr": 0.35,
        "formula": "C6H12O6",
        "id": "cpd26522",
        "inchikey": "AVVWPBAENSWJCB-TVIMKVIFSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-galactofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.57;1:8:12.77;1:9:13.47;1:10:14.37;1:11:11.30",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.69;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-nitropropionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-nitropropionate",
            "AraCyc: CPD0-2489",
            "EcoCyc: CPD0-2489",
            "MetaCyc: CPD0-2489"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4NO5",
        "id": "cpd26523",
        "inchikey": "XUBFCGLROXDUOV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxy-3-nitropropionate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:9.44;1:5:12.92;1:6:3.04",
        "pkb": "1:5:-4.33",
        "smiles": "O=C([O-])C(O)C[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-bromo-4-chloro-3-indolyl beta-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-bromo-4-chloro-3-indolyl beta-galactoside; X-gal",
            "EcoCyc: CPD0-2491",
            "MetaCyc: CPD0-2491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.15,
        "deltagerr": 1.67,
        "formula": "C14H15BrClNO6",
        "id": "cpd26524",
        "inchikey": "OPIFSICVWOWJMJ-QRZKCFAKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-bromo-4-chloro-3-indolyl beta-galactoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.59;1:18:14.93;1:19:13.19;1:20:14.38;1:21:12.20",
        "pkb": "1:18:-2.98;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-5.41;1:23:-4.31",
        "smiles": "OCC1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)C(O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxydeoxyadenosine 5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxydeoxyadenosine 5'-monophosphate",
            "EcoCyc: CPD0-2492",
            "MetaCyc: CPD0-2492"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -140.96,
        "deltagerr": 0.81,
        "formula": "C10H12N5O7P",
        "id": "cpd26525",
        "inchikey": "GEQDRKVFKBSPSW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxydeoxyadenosine 5'-monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.42;1:16:14.09;1:17:13.31;1:19:1.52;1:20:6.26",
        "pkb": "1:11:-6.81;1:12:0.91;1:13:-1.62;1:16:-3.24;1:17:-8.26",
        "smiles": "Nc1nc(O)nc2c1ncn2C1CC(O)C(COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fosmidomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: fosmidomycin",
            "EcoCyc: CPD0-441",
            "MetaCyc: CPD0-441",
            "PlantCyc: CPD0-441"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.94,
        "deltagerr": 1.31,
        "formula": "C4H9NO5P",
        "id": "cpd26526",
        "inchikey": "GJXWDTUCERCKIX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "fosmidomycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.72;1:9:8.09;1:10:1.81",
        "pkb": "1:6:-6.77;1:7:-5.64",
        "smiles": "O=CN(O)CCCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-aminobenzoyl-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-aminobenzoyl-glutamate; N-(4-aminobenzoyl)-L-glutamate; N-(4-aminobenzoyl)-L-glutamic acid; N-(para-aminobenzoyl)-L-glutamate; p-aminobenzoyl glutamate; pABA-Glu",
            "AraCyc: CPD0-889",
            "EcoCyc: CPD0-889",
            "MetaCyc: CPD0-889",
            "PlantCyc: CPD0-889"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -155.97,
        "deltagerr": 1.18,
        "formula": "C12H12N2O5",
        "id": "cpd26527",
        "inchikey": "GADGMZDHLQLZRI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "4-aminobenzoyl-glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.93;1:15:3.63;1:19:2.72",
        "pkb": "1:13:4.51;1:17:-2.10",
        "smiles": "Nc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-ethylsuccinimide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-ethylsuccinimide; ethylsuccinimide; succinimide, N-ethyl",
            "EcoCyc: CPD0-903",
            "MetaCyc: CPD0-903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.04,
        "deltagerr": 1.78,
        "formula": "C6H9NO2",
        "id": "cpd26528",
        "inchikey": "GHAZCVNUKKZTLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.0,
        "name": "N-ethylsuccinimide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-6.73",
        "smiles": "CCN1C(=O)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-O-[N-(L-Aspartyl)sulfamoyl]adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-O-[N-(L-Aspartyl)sulfamoyl]adenosine; 5'-O-[N-(L-aspartyl)sulfamoyl]adenosine",
            "EcoCyc: CPD0-914",
            "MetaCyc: CPD0-914"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19N7O9S",
        "id": "cpd26529",
        "inchikey": "KTRGZECBMWZBNK-UFIIOMENSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.0,
        "name": "5'-O-[N-(L-Aspartyl)sulfamoyl]adenosine",
        "notes": [
            "GC"
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        "pka": "1:20:1.97;1:22:2.43;1:24:13.99;1:25:12.46",
        "pkb": "1:15:6.90;1:17:4.92;1:18:-7.46;1:19:-1.05;1:24:-3.67;1:25:-3.85",
        "smiles": "Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-aspartol adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-aspartyl)adenylate; L-aspartol adenylate; L-aspartyl-adenylate",
            "EcoCyc: CPD0-915",
            "MetaCyc: CPD0-915"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -369.8,
        "deltagerr": 3.08,
        "formula": "C14H18N6O10P",
        "id": "cpd26530",
        "inchikey": "QPBSGQWTJLPZNF-VWJPMABRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.0,
        "name": "L-aspartol adenylate",
        "notes": [
            "GC",
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        "pka": "1:22:2.26;1:23:13.98;1:24:12.46;1:27:0.77",
        "pkb": "1:15:7.49;1:17:4.93;1:18:-7.46;1:19:-1.06;1:23:-3.67;1:24:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aspartyl-phosphonate-adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: aspartyl-phosphonate-adenosine",
            "EcoCyc: CPD0-916",
            "MetaCyc: CPD0-916"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -115.07,
        "deltagerr": 2.05,
        "formula": "C15H20N6O9P",
        "id": "cpd26531",
        "inchikey": "KMYVNAQFBILXBR-WXGITVOHSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.0,
        "name": "aspartyl-phosphonate-adenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:2.45;1:25:13.98;1:26:12.46;1:28:1.19",
        "pkb": "1:16:8.22;1:18:4.94;1:19:-7.46;1:20:-1.05;1:25:-3.67;1:26:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CC(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-histidine hydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-histidine hydroxamate",
            "EcoCyc: CPD0-918",
            "MetaCyc: CPD0-918"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -41.57,
        "deltagerr": 1.45,
        "formula": "C6H11N4O2",
        "id": "cpd26532",
        "inchikey": "RCIFJSWDJGTKKQ-RXMQYKEDSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "L-histidine hydroxamate",
        "notes": [
            "GC"
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        "pka": "1:3:12.92;1:10:16.80;1:12:8.80",
        "pkb": "1:7:7.59;1:8:2.14;1:9:-6.96;1:12:-5.54",
        "smiles": "[NH3+][C@H](CC1=NCN=C1)C(=O)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IDP-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: IDP-ribose",
            "EcoCyc: CPD0-919",
            "MetaCyc: CPD0-919"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -627.4,
        "deltagerr": 3.55,
        "formula": "C15H20N4O15P2",
        "id": "cpd26533",
        "inchikey": "GKBLKKRZILWFNP-KEOHHSTQSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.0,
        "name": "IDP-ribose",
        "notes": [
            "GC"
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            "Name: 1,2-dipalmitoylglycerol",
            "AraCyc: CPD66-34",
            "MetaCyc: CPD66-34",
            "PlantCyc: CPD66-34"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 525.21,
        "deltagerr": 2.77,
        "formula": "C35H68O5",
        "id": "cpd26605",
        "inchikey": "JEJLGIQLPYYGEE-XIFFEERXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.0,
        "name": "1,2-dipalmitoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:14.58",
        "pkb": "1:36:-2.98;1:37:-6.74;1:38:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycerol tripalmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol tripalmitate; palmitic triglyceride; tripalmitate; tripalmitin",
            "MetaCyc: CPD66-35",
            "iRS1563: M_Glyceroltripalmitate_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 806.49,
        "deltagerr": 4.16,
        "formula": "C51H98O6",
        "id": "cpd26606",
        "inchikey": "PVNIQBQSYATKKL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 806.0,
        "name": "glycerol tripalmitate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:52:-6.57;1:53:-7.52;1:54:-7.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPD66-39",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD66-39",
            "AraCyc: CPD66-39",
            "CornCyc: CPD66-39",
            "EcoCyc: CPD66-39",
            "MetaCyc: CPD66-39",
            "PlantCyc: CPD66-39"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O2R",
        "id": "cpd26607",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD66-39",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.20",
        "pkb": "",
        "smiles": "*CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C16 dihydroceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: C16 dihydroceramide; C16 dihydrosphingosine; C16 sphinganine",
            "MetaCyc: CPD66-40"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 608.62,
        "deltagerr": 2.64,
        "formula": "C34H69NO3",
        "id": "cpd26608",
        "inchikey": "GCGTXOVNNFGTPQ-JHOUSYSJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 539.0,
        "name": "C16 dihydroceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:13.83;1:36:15.23;1:37:14.49",
        "pkb": "1:36:-2.79;1:37:-3.01;1:38:-1.04",
        "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sphing-4-enine-16-ceramide",
        "abstract_compound": null,
        "aliases": [
            "Name: sphing-4-enine-16-ceramide",
            "MetaCyc: CPD66-41"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 607.63,
        "deltagerr": 2.61,
        "formula": "C34H67NO3",
        "id": "cpd26609",
        "inchikey": "YDNKGFDKKRUKPY-TURZORIXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 537.0,
        "name": "sphing-4-enine-16-ceramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:13.62;1:36:15.15;1:37:14.24",
        "pkb": "1:36:-2.79;1:37:-3.17;1:38:-1.05",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C16 sphingomyelin",
        "abstract_compound": null,
        "aliases": [
            "Name: C16 sphingomyelin; hexadecanoyl sphingomyelin; palmitoyl sphingomyelin",
            "MetaCyc: CPD66-42"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.81,
        "deltagerr": 3.39,
        "formula": "C39H79N2O6P",
        "id": "cpd26610",
        "inchikey": "RWKUXQNLWDTSLO-GWQJGLRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 702.0,
        "name": "C16 sphingomyelin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:13.50;1:42:14.24;1:44:1.87",
        "pkb": "1:42:-3.17;1:43:-1.05",
        "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-palmitoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-palmitoylglycerol",
            "MetaCyc: CPD66-43"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.93,
        "deltagerr": 1.39,
        "formula": "C19H38O4",
        "id": "cpd26611",
        "inchikey": "BBNYCLAREVXOSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0,
        "name": "2-palmitoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.28;1:21:14.98",
        "pkb": "1:20:-2.98;1:21:-2.98;1:22:-7.05",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dipalmitoyl-L-1-phosphatidyl-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: dipalmitoyl-L-1-phosphatidyl-inositol",
            "MetaCyc: CPD66-45"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -516.68,
        "deltagerr": 3.16,
        "formula": "C41H78O13P",
        "id": "cpd26612",
        "inchikey": "IBUKXRINTKQBRQ-UTWKUMGCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 810.0,
        "name": "dipalmitoyl-L-1-phosphatidyl-inositol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:44:15.37;1:45:14.56;1:46:12.36;1:47:13.00;1:48:13.72;1:50:1.83",
        "pkb": "1:42:-6.74;1:43:-7.35;1:44:-3.65;1:45:-3.65;1:46:-3.65;1:47:-3.67;1:48:-3.67",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dipalmitoyl-1-phosphatidyl-1D-myo-inositol 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: dipalmitoyl-1-phosphatidyl-1D-myo-inositol 4-phosphate",
            "MetaCyc: CPD66-46"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -729.18,
        "deltagerr": 3.14,
        "formula": "C41H77O16P2",
        "id": "cpd26613",
        "inchikey": "UJVUMTUBMCYKBK-PHJSMNDQSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.0,
        "name": "dipalmitoyl-1-phosphatidyl-1D-myo-inositol 4-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:44:13.98;1:45:14.60;1:46:12.46;1:47:13.08;1:48:1.08;1:50:1.92;1:52:6.19",
        "pkb": "1:42:-7.04;1:44:-3.67;1:45:-3.67;1:46:-3.67;1:47:-3.67",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Myristamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Myristamide; Tetradecanamide; myristic amide",
            "MetaCyc: CPD6666-2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 257.27,
        "deltagerr": 1.17,
        "formula": "C14H29NO",
        "id": "cpd26614",
        "inchikey": "QEALYLRSRQDCRA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.0,
        "name": "Myristamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.88",
        "pkb": "1:16:-1.38",
        "smiles": "CCCCCCCCCCCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hexadecanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Hexadecanamide; palmitic amide",
            "MetaCyc: CPD6666-3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 299.59,
        "deltagerr": 1.34,
        "formula": "C16H33NO",
        "id": "cpd26615",
        "inchikey": "HSEMFIZWXHQJAE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.0,
        "name": "Hexadecanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.88",
        "pkb": "1:18:-1.38",
        "smiles": "CCCCCCCCCCCCCCCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "linoleoyl ethanolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: linoleoyl ethanolamide",
            "MetaCyc: CPD6666-4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 348.17,
        "deltagerr": 1.58,
        "formula": "C20H37NO2",
        "id": "cpd26616",
        "inchikey": "KQXDGUVSAAQARU-HZJYTTRNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.0,
        "name": "linoleoyl ethanolamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.47;1:22:15.47",
        "pkb": "1:22:-2.54;1:23:-1.31",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-Mal",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-malyl N-acetyl-alpha-D-glucosaminide; GlcNAc-Mal; malyl-N-acetyl-D-glucosamine",
            "MetaCyc: CPD8J2-1"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -188.42,
        "deltagerr": 0.65,
        "formula": "C12H17NO10",
        "id": "cpd26617",
        "inchikey": "COBMRTSHZAUOCY-BVKYVCSXSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "GlcNAc-Mal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.12;1:14:14.87;1:17:5.20;1:18:12.97;1:19:14.20;1:21:3.38",
        "pkb": "1:14:-2.98;1:18:-3.63;1:19:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcN-Mal",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-malyl alpha-D-glucosaminide; GlcN-Mal; malyl-D-glucosamine",
            "MetaCyc: CPD8J2-2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -168.85,
        "deltagerr": 0.48,
        "formula": "C10H16NO9",
        "id": "cpd26618",
        "inchikey": "DFSUVSNIIHLGAX-NKQVSKEESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.0,
        "name": "GlcN-Mal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.88;1:14:4.92;1:15:12.90;1:16:14.20;1:18:3.09",
        "pkb": "1:11:8.13;1:12:-2.98;1:15:-3.63;1:16:-3.51",
        "smiles": "[NH3+][C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BSH",
        "abstract_compound": null,
        "aliases": [
            "Name: BSH; bacillithiol",
            "MetaCyc: CPD8J2-3"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -146.94,
        "deltagerr": 0.97,
        "formula": "C13H21N2O10S",
        "id": "cpd26619",
        "inchikey": "UHNHELGKNQMNGF-AOQKXWSCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.0,
        "name": "BSH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.03;1:18:4.77;1:19:12.97;1:20:14.37;1:22:3.13;1:26:9.98",
        "pkb": "1:14:8.07;1:19:-3.63;1:20:-3.52",
        "smiles": "[NH3+][C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "neopentalenoketolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: neopentalenoketolactone",
            "MetaCyc: CPDMETA-13642"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17O5",
        "id": "cpd26620",
        "inchikey": "LWQZJCWSXXFPFZ-UVAUTFSSSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "neopentalenoketolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.92;1:19:4.10",
        "pkb": "1:16:-8.14;1:17:-7.02",
        "smiles": "CC1(C)CC2C=C(C(=O)[O-])[C@@H]3CC(=O)OCC(=O)[C@]23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: pentalenate; pentalenic acid",
            "MetaCyc: CPDMETA-13643"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O3",
        "id": "cpd26621",
        "inchikey": "WBLTVUMJMJIOGQ-RFAJITIXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "pentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:4.58",
        "pkb": "1:16:-0.52",
        "smiles": "C[C@@H]1CCC2C(C(=O)[O-])=CC3[C@@H](O)C(C)(C)CC231",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin-3-O-rhamnoside-7-O-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin-3-O-rhamnoside-7-O-rhamnoside; quercetin-3-rhamnoside-7-rhamnoside",
            "AraCyc: CPDQT-26",
            "DF_Athaliana: CPDQT-26",
            "MetaCyc: CPDQT-26",
            "PlantCyc: CPDQT-26"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -430.28,
        "deltagerr": 4.41,
        "formula": "C27H30O15",
        "id": "cpd26622",
        "inchikey": "GXLQUHPXGLZNGE-QECABUEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "quercetin-3-O-rhamnoside-7-O-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:8.57;1:29:11.71;1:30:7.08;1:32:13.25;1:34:13.95;1:35:14.81;1:36:12.18;1:37:12.61",
        "pkb": "1:28:-6.74;1:29:-6.32;1:30:-6.45;1:32:-3.61;1:34:-3.68;1:35:-3.68;1:36:-3.95;1:37:-3.95",
        "smiles": "C[C@@H]1OC(Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybutylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybutylglucosinolate; beta-D-glucopyranose, 1-thio-, 1-[5-hydroxy-N-(sulfooxy)pentanimidate]",
            "AraCyc: CPDQT-274",
            "MetaCyc: CPDQT-274",
            "PlantCyc: CPDQT-274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -327.23,
        "deltagerr": 3.71,
        "formula": "C11H20NO10S2",
        "id": "cpd26623",
        "inchikey": "QHIATSAYASRLEY-BZVDQRPCSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.0,
        "name": "4-hydroxybutylglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.92;1:14:15.06;1:15:13.33;1:16:14.45;1:17:12.45;1:18:-3.57",
        "pkb": "1:12:-0.34;1:13:-1.98;1:14:-2.98;1:15:-3.65;1:16:-3.66;1:17:-3.78;1:21:-5.06",
        "smiles": "O=S(=O)([O-])O/N=C(\\CCCCO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylthiopentyldesulfoglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(methylsulfanyl)pentyl-desulfoglucosinolate; 5-(methylthio)pentyl-desulfoglucosinolate; 5-methylthiopentyldesulfoglucosinolate",
            "AraCyc: CPDQT-285",
            "BrachyCyc: CPDQT-285",
            "CornCyc: CPDQT-285",
            "MaizeCyc: CPDQT-285",
            "MetaCyc: CPDQT-285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.49,
        "deltagerr": 3.87,
        "formula": "C13H25NO6S2",
        "id": "cpd26624",
        "inchikey": "HKIBRYCZLMJRFT-KHXSHCKASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.0,
        "name": "5-methylthiopentyldesulfoglucosinolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:15.09;1:16:13.47;1:17:14.48;1:18:12.58;1:19:9.70",
        "pkb": "1:14:0.94;1:15:-2.98;1:16:-3.65;1:17:-3.66;1:18:-3.78;1:20:-5.06",
        "smiles": "CSCCCCC/C(=N\\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylsulfinylhexyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-thio-1-[7-(methylsulfinyl)-N-(sulfooxy)heptanimidate]-beta-D-glucopyranose; 6-methylsulfinylhexyl glucosinolate; 6-methylsulfinylhexyl-glucosinolate; beta-D-Glucopyranose, 1-thio-, 1-[7-(methylsulfinyl)-N-(sulfooxy)heptanimidate]; glucoalissin; glucohesperin",
            "AraCyc: CPDQT-288",
            "CornCyc: CPDQT-288",
            "MetaCyc: CPDQT-288",
            "PlantCyc: CPDQT-288"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26NO10S3",
        "id": "cpd26625",
        "inchikey": "OOGAQHVYHLPICD-BDMQRFNXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.0,
        "name": "6-methylsulfinylhexyl glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.06;1:17:13.33;1:18:14.45;1:19:12.45;1:21:-3.50",
        "pkb": "1:15:-0.32;1:16:-2.98;1:17:-3.65;1:18:-3.66;1:19:-3.78;1:20:-7.96;1:24:-5.06",
        "smiles": "CS(=O)CCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methylsulfinylheptyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(methylsulfinyl)heptyl-glucosinolate; 7-methylsulfinylheptyl glucosinolate; beta-D-glucopyranose, 1-thio-, 1-[8-(methylsulfinyl)-N-(sulfooxy)octanimidate]; glucoibarin",
            "AraCyc: CPDQT-295",
            "CornCyc: CPDQT-295",
            "MetaCyc: CPDQT-295",
            "PlantCyc: CPDQT-295"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28NO10S3",
        "id": "cpd26626",
        "inchikey": "LQZALQLZOQQFGM-CMMZSJJMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.0,
        "name": "7-methylsulfinylheptyl glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.06;1:18:13.33;1:19:14.45;1:20:12.45;1:22:-3.50",
        "pkb": "1:16:-0.37;1:17:-2.98;1:18:-3.65;1:19:-3.66;1:20:-3.78;1:21:-8.00;1:25:-5.05",
        "smiles": "CS(=O)CCCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R,23R)-28-homobrassinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R,23R)-28-homobrassinolide; B-homo-7-oxastigmastan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R)-",
            "AraCyc: CPDQT-326",
            "MetaCyc: CPDQT-326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -192.48,
        "deltagerr": 7.19,
        "formula": "C29H50O6",
        "id": "cpd26627",
        "inchikey": "HJIKODJJEORHMZ-NNPZUXBVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.0,
        "name": "(22R,23R)-28-homobrassinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:14.92;1:31:15.52;1:32:13.45;1:33:14.05",
        "pkb": "1:30:-3.16;1:31:-3.15;1:32:-3.26;1:33:-3.26;1:34:-7.08",
        "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-thioxo1,3-thiazolidine-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-thioxo1,3-thiazolidine-4-carboxylate; 2-thioxo1,3-thiazolidine-4-carboxylic acid; raphanusamate; raphanusamic acid",
            "AraCyc: CPDQT-331",
            "MetaCyc: CPDQT-331",
            "PlantCyc: CPDQT-331"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4NO2S2",
        "id": "cpd26628",
        "inchikey": "SQUOCHQOQMZGQP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "2-thioxo1,3-thiazolidine-4-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:7.46;1:7:3.85",
        "pkb": "",
        "smiles": "O=C([O-])C1CSC(=S)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-galactose-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-galactose-1-phosphate; beta-L-galactose 1-phosphate",
            "AraCyc: CPDQT-4",
            "BrachyCyc: CPDQT-4",
            "CornCyc: CPDQT-4",
            "MaizeCyc: CPDQT-4",
            "MetaCyc: CPDQT-4"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -311.19,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd26629",
        "inchikey": "HXXFSFRBOHSIMQ-SXUWKVJYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "alpha-L-galactose-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.03;1:8:13.20;1:9:14.42;1:10:12.22;1:12:1.16;1:13:6.22",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.96;1:14:-4.40",
        "smiles": "O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole; ADP-5-ethyl-4-methylthiazole-2-carboxylate; AHZ; Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylic acid; adenosine diphosphate 5-(beta-ethyl)-4-methyl-thiazole-2-carboxylic acid; adenylated thiazole",
            "AraCyc: CPDQT-400",
            "BrachyCyc: CPDQT-400",
            "CornCyc: CPDQT-400",
            "KEGG: C20784",
            "MetaCyc: CPDQT-400"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -494.34,
        "deltagerr": 3.89,
        "formula": "C17H19N6O12P2S",
        "id": "cpd26630",
        "inchikey": "VGXBGQACJQRWLV-LKGUXBDMSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.0,
        "name": "2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:1.83;1:19:3.44;1:20:1.84;1:28:13.98;1:29:12.46",
        "pkb": "1:28:-3.67;1:29:-3.85;1:31:-1.05;1:35:4.94;1:37:-7.46",
        "smiles": "Cc1nc(C(=O)[O-])sc1CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-5-methylthiopentylhydroximoyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cystein-S-yl)-N-hydroxy-omega-(methylsulfanyl)pentan-1-imine; S-5-methylthiopentylhydroximoyl-L-cysteine",
            "AraCyc: CPDQT-406",
            "MetaCyc: CPDQT-406",
            "PlantCyc: CPDQT-406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.98,
        "deltagerr": 3.55,
        "formula": "C9H18N2O3S2",
        "id": "cpd26631",
        "inchikey": "LOOVXQAHWKSBOP-AHHRJZGPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "S-5-methylthiopentylhydroximoyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.18;1:14:10.19",
        "pkb": "1:10:8.96;1:11:1.37",
        "smiles": "CSCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-6-methylthiohexylhydroximoyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cystein-S-yl)-N-hydroxy-omega-(methylsulfanyl)hexan-1-imine; S-6-methylthiohexylhydroximoyl-L-cysteine",
            "AraCyc: CPDQT-407",
            "MetaCyc: CPDQT-407",
            "PlantCyc: CPDQT-407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.36,
        "deltagerr": 3.57,
        "formula": "C10H20N2O3S2",
        "id": "cpd26632",
        "inchikey": "ZCCQXWKOMFKYNA-IJTFOSHNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0,
        "name": "S-6-methylthiohexylhydroximoyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:2.16;1:15:10.23",
        "pkb": "1:11:8.97;1:12:1.42",
        "smiles": "CSCCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-7-methylthioheptylhydroximoyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cystein-S-yl)-N-hydroxy-omega-(methylsulfanyl)heptan-1-imine; S-7-methylthioheptylhydroximoyl-L-cysteine",
            "AraCyc: CPDQT-408",
            "MetaCyc: CPDQT-408",
            "PlantCyc: CPDQT-408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.74,
        "deltagerr": 3.58,
        "formula": "C11H22N2O3S2",
        "id": "cpd26633",
        "inchikey": "GZRUEMAXFZIEER-CVZWZAMJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.0,
        "name": "S-7-methylthioheptylhydroximoyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:2.17;1:16:10.13",
        "pkb": "1:12:8.96;1:13:1.46",
        "smiles": "CSCCCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-8-methylthiooctylhydroximoyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cystein-S-yl)-N-hydroxy-omega-(methylsulfanyl)octan-1-imine; S-8-methylthiooctylhydroximoyl-L-cysteine",
            "AraCyc: CPDQT-409",
            "MetaCyc: CPDQT-409",
            "PlantCyc: CPDQT-409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.12,
        "deltagerr": 3.6,
        "formula": "C12H24N2O3S2",
        "id": "cpd26634",
        "inchikey": "WRJULZYRRYOGJO-AYDSOBSRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.0,
        "name": "S-8-methylthiooctylhydroximoyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:2.14;1:17:10.21",
        "pkb": "1:13:8.97;1:14:1.36",
        "smiles": "CSCCCCCCC/C(=N\\O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-9-methylthiononylhydroximoyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(L-cystein-S-yl)-N-hydroxy-omega-(methylsulfanyl)nonan-1-imine; S-9-methylthiononylhydroximoyl-L-cysteine",
            "AraCyc: CPDQT-410",
            "MetaCyc: CPDQT-410",
            "PlantCyc: CPDQT-410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.5,
        "deltagerr": 3.61,
        "formula": "C13H26N2O3S2",
        "id": "cpd26635",
        "inchikey": "OKZTWSCTVDMBGE-NTCAYCPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.0,
        "name": "S-9-methylthiononylhydroximoyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:2.16;1:18:10.20",
        "pkb": "1:14:8.97;1:15:1.45",
        "smiles": "CSCCCCCCCC/C(=N\\O)SCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylthiopentylhydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-N-hydroxy-5-(methylsulfanyl)pentimidothioate; (E)-omega-(methylsulfanyl)pentyl-thiohydroximate; 5-methylthiopentylhydroximate",
            "AraCyc: CPDQT-411",
            "BrachyCyc: CPDQT-411",
            "MaizeCyc: CPDQT-411",
            "MetaCyc: CPDQT-411",
            "PlantCyc: CPDQT-411"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 14.6,
        "deltagerr": 4.35,
        "formula": "C6H12NOS2",
        "id": "cpd26636",
        "inchikey": "UDHXDZYDFAVOEH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "5-methylthiopentylhydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.13;1:9:6.29",
        "pkb": "1:7:2.14",
        "smiles": "CSCCCC/C([S-])=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylthiohexylhydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-N-hydroxy-6-(methylsulfanyl)heximidothioate; (E)-omega-(methylsulfanyl)hexyl-thiohydroximate; 6-methylthiohexylhydroximate",
            "AraCyc: CPDQT-412",
            "BrachyCyc: CPDQT-412",
            "MaizeCyc: CPDQT-412",
            "MetaCyc: CPDQT-412",
            "PlantCyc: CPDQT-412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 16.22,
        "deltagerr": 4.36,
        "formula": "C7H14NOS2",
        "id": "cpd26637",
        "inchikey": "HZGWSMQRHPTXFL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.0,
        "name": "6-methylthiohexylhydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.16;1:10:6.32",
        "pkb": "1:8:2.20",
        "smiles": "CSCCCCC/C([S-])=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methylthioheptylhydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-N-hydroxy-7-(methylsulfanyl)heptimidothioate; (E)-omega-(methylsulfanyl)heptyl-thiohydroximate; 7-methylthioheptylhydroximate",
            "AraCyc: CPDQT-413",
            "BrachyCyc: CPDQT-413",
            "MaizeCyc: CPDQT-413",
            "MetaCyc: CPDQT-413",
            "PlantCyc: CPDQT-413"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 17.84,
        "deltagerr": 4.37,
        "formula": "C8H16NOS2",
        "id": "cpd26638",
        "inchikey": "GLRIWFRUUABTJT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "7-methylthioheptylhydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.94;1:11:6.34",
        "pkb": "1:9:2.25",
        "smiles": "CSCCCCCC/C([S-])=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylthiooctylhydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-N-hydroxy-8-(methylsulfanyl)octimidothioate; (E)-omega-(methylsulfanyl)octyl-thiohydroximate; 8-methylthiooctylhydroximate",
            "AraCyc: CPDQT-414",
            "BrachyCyc: CPDQT-414",
            "MaizeCyc: CPDQT-414",
            "MetaCyc: CPDQT-414",
            "PlantCyc: CPDQT-414"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 19.46,
        "deltagerr": 4.38,
        "formula": "C9H18NOS2",
        "id": "cpd26639",
        "inchikey": "VQXIERGSFOQSNS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "8-methylthiooctylhydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.10;1:12:6.25",
        "pkb": "1:10:2.03",
        "smiles": "CSCCCCCCC/C([S-])=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-methylthiononylhydroximate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-N-hydroxy-9-(methylsulfanyl)nonimidothioate; (E)-omega-(methylsulfanyl)nonyl-thiohydroximate; 9-methylthiononylhydroximate",
            "AraCyc: CPDQT-415",
            "BrachyCyc: CPDQT-415",
            "MaizeCyc: CPDQT-415",
            "MetaCyc: CPDQT-415",
            "PlantCyc: CPDQT-415"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 21.08,
        "deltagerr": 4.4,
        "formula": "C10H20NOS2",
        "id": "cpd26640",
        "inchikey": "XVYHPPOLIATKBU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.0,
        "name": "9-methylthiononylhydroximate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.09;1:13:6.32",
        "pkb": "1:11:2.20",
        "smiles": "CSCCCCCCCC/C([S-])=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylthiohexyldesulfoglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(methylsulfanyl)hexyl-desulfoglucosinolate; 6-(methylthio)hexyl-desulfoglucosinolate; 6-methylthiohexyldesulfoglucosinolate",
            "AraCyc: CPDQT-417",
            "BrachyCyc: CPDQT-417",
            "CornCyc: CPDQT-417",
            "MaizeCyc: CPDQT-417",
            "MetaCyc: CPDQT-417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.87,
        "deltagerr": 3.89,
        "formula": "C14H27NO6S2",
        "id": "cpd26641",
        "inchikey": "RTWFLPZWHKDFBK-BXLHIMNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "6-methylthiohexyldesulfoglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.09;1:17:13.47;1:18:14.48;1:19:12.58;1:20:9.62",
        "pkb": "1:15:0.99;1:16:-2.98;1:17:-3.65;1:18:-3.66;1:19:-3.78;1:21:-5.06",
        "smiles": "CSCCCCCC/C(=N\\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methylthioheptyldesulfoglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(methylsulfanyl)heptyl-desulfoglucosinolate; 7-(methylthio)heptyl-desulfoglucosinolate; 7-methylthioheptyldesulfoglucosinolate",
            "AraCyc: CPDQT-418",
            "BrachyCyc: CPDQT-418",
            "CornCyc: CPDQT-418",
            "MaizeCyc: CPDQT-418",
            "MetaCyc: CPDQT-418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.25,
        "deltagerr": 3.9,
        "formula": "C15H29NO6S2",
        "id": "cpd26642",
        "inchikey": "HRWHFIDSPSFJJQ-MFIRQCQASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "7-methylthioheptyldesulfoglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.09;1:18:13.47;1:19:14.48;1:20:12.58;1:21:9.70",
        "pkb": "1:16:0.90;1:17:-2.98;1:18:-3.65;1:19:-3.66;1:20:-3.78;1:22:-5.06",
        "smiles": "CSCCCCCCC/C(=N\\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylthiooctyldesulfoglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-(methylsulfanyl)octyl-desulfoglucosinolate; 8-(methylthio)octyl-desulfoglucosinolate; 8-methylthiooctyldesulfoglucosinolate",
            "AraCyc: CPDQT-419",
            "BrachyCyc: CPDQT-419",
            "CornCyc: CPDQT-419",
            "MaizeCyc: CPDQT-419",
            "MetaCyc: CPDQT-419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.63,
        "deltagerr": 3.92,
        "formula": "C16H31NO6S2",
        "id": "cpd26643",
        "inchikey": "JXHZTRXZIXRIDX-STPBKMPXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "8-methylthiooctyldesulfoglucosinolate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.09;1:19:13.47;1:20:14.48;1:21:12.58;1:22:9.68",
        "pkb": "1:17:0.99;1:18:-2.98;1:19:-3.65;1:20:-3.66;1:21:-3.78;1:23:-5.06",
        "smiles": "CSCCCCCCCC/C(=N\\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-butenylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-butenylglucosinolate; CPDQT-421",
            "AraCyc: CPDQT-421",
            "CornCyc: CPDQT-421",
            "MetaCyc: CPDQT-421",
            "PlantCyc: CPDQT-421"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -307.34,
        "deltagerr": 3.71,
        "formula": "C11H18NO10S2",
        "id": "cpd26644",
        "inchikey": "MYHSVHWQEVDFQT-JOOHCUNXSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.0,
        "name": "2-hydroxy-3-butenylglucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.76;1:14:15.24;1:15:13.32;1:16:14.30;1:17:12.45;1:18:-3.59",
        "pkb": "1:12:-0.45;1:13:-2.98;1:14:-2.90;1:15:-3.65;1:16:-3.66;1:17:-3.78;1:21:-5.07",
        "smiles": "C=CC(O)C/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl indole-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl indole-3-carboxylate",
            "AraCyc: CPDQT-423",
            "MetaCyc: CPDQT-423",
            "PlantCyc: CPDQT-423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.93,
        "deltagerr": 1.12,
        "formula": "C10H9NO2",
        "id": "cpd26645",
        "inchikey": "QXAUTQFAWKKNLM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "methyl indole-3-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.20",
        "pkb": "1:12:-6.96",
        "smiles": "COC(=O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-diindolylmethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-di(indol-3-yl)methane; 3,3'-diindolylmethane",
            "AraCyc: CPDQT-424",
            "MetaCyc: CPDQT-424",
            "PlantCyc: CPDQT-424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 242.85,
        "deltagerr": 2.04,
        "formula": "C17H14N2",
        "id": "cpd26646",
        "inchikey": "VFTRKSBEFQDZKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "3,3'-diindolylmethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:16.52;1:19:17.18",
        "pkb": "",
        "smiles": "c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylmethyl-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-ylmethyl-glutathione",
            "AraCyc: CPDQT-425",
            "MetaCyc: CPDQT-425",
            "PlantCyc: CPDQT-425"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -152.17,
        "deltagerr": 2.24,
        "formula": "C19H23N4O6S",
        "id": "cpd26647",
        "inchikey": "LLXMBNSNAAVMLO-ZFWWWQNUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.0,
        "name": "indol-3-ylmethyl-glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:21:16.05;1:22:14.70;1:23:12.54;1:26:3.82;1:29:1.81",
        "pkb": "1:20:9.31;1:24:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ascorbigen",
        "abstract_compound": null,
        "aliases": [
            "Name: ascorbigen; indol-3-ylmethyl-ascorbate",
            "AraCyc: CPDQT-426",
            "MetaCyc: CPDQT-426",
            "PlantCyc: CPDQT-426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -158.93,
        "deltagerr": 3.75,
        "formula": "C15H15NO6",
        "id": "cpd26648",
        "inchikey": "OMSJCIOTCFHSIT-KNUOEEMSSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.0,
        "name": "ascorbigen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:16.17;1:17:13.34;1:19:11.28;1:20:9.65",
        "pkb": "1:17:-3.58;1:18:-7.55;1:19:-4.80;1:20:-5.11;1:21:-4.39",
        "smiles": "O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylmethyl-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-ylmethyl-L-cysteine; indol-3-ylmethyl-cysteine",
            "AraCyc: CPDQT-427",
            "MetaCyc: CPDQT-427",
            "PlantCyc: CPDQT-427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.61,
        "deltagerr": 1.75,
        "formula": "C12H14N2O2S",
        "id": "cpd26649",
        "inchikey": "MKYPFMIOAIZYTQ-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.0,
        "name": "indol-3-ylmethyl-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:16.03;1:15:2.42",
        "pkb": "1:13:9.14",
        "smiles": "[NH3+][C@@H](CSCc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-carbinol",
        "abstract_compound": null,
        "aliases": [
            "Name: indole-3-carbinol",
            "AraCyc: CPDQT-428",
            "MetaCyc: CPDQT-428",
            "PlantCyc: CPDQT-428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.03,
        "deltagerr": 1.04,
        "formula": "C9H9NO",
        "id": "cpd26650",
        "inchikey": "IVYPNXXAYMYVSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0,
        "name": "indole-3-carbinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.34;1:11:15.10",
        "pkb": "1:11:-2.72",
        "smiles": "OCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylmethylisothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-ylmethylisothiocyanate; indolylmethylisothiocyanate",
            "AraCyc: CPDQT-429",
            "MetaCyc: CPDQT-429",
            "PlantCyc: CPDQT-429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H8N2S",
        "id": "cpd26651",
        "inchikey": "IUGVJHWSHLFGAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0,
        "name": "indol-3-ylmethylisothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.86",
        "pkb": "1:11:0.44",
        "smiles": "S=C=NCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methoxy-3-indolylmethyl glucosinolate aglycone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methoxy-3-indolylmethyl glucosinolate aglycone",
            "AraCyc: CPDQT-432",
            "MetaCyc: CPDQT-432",
            "PlantCyc: CPDQT-432"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -77.06,
        "deltagerr": 4.62,
        "formula": "C11H10N2O5S2",
        "id": "cpd26652",
        "inchikey": "ZOTUJOONTCAPII-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.0,
        "name": "4-methoxy-3-indolylmethyl glucosinolate aglycone",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.34;1:15:-3.59;1:19:5.52",
        "pkb": "1:13:0.34;1:17:-5.09",
        "smiles": "COc1cccc2[nH]cc(C/C([S-])=N\\OS(=O)(=O)[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methoxy-3-indolylmethylisothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methoxy-3-indolylmethylisothiocyanate",
            "AraCyc: CPDQT-433",
            "MetaCyc: CPDQT-433",
            "PlantCyc: CPDQT-433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10N2OS",
        "id": "cpd26653",
        "inchikey": "IMQUXUBOZWPMFX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "4-methoxy-3-indolylmethylisothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.09",
        "pkb": "1:12:0.18;1:14:-5.19",
        "smiles": "COc1cccc2[nH]cc(CN=C=S)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylmethylisothiocyanate-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-ylmethylisothiocyanate-glutathione",
            "AraCyc: CPDQT-434",
            "MetaCyc: CPDQT-434",
            "PlantCyc: CPDQT-434"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N5O6S2",
        "id": "cpd26654",
        "inchikey": "WJEGHYZNKDEWFC-ZFWWWQNUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.0,
        "name": "indol-3-ylmethylisothiocyanate-glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:22:16.04;1:23:14.78;1:24:7.37;1:25:12.59;1:28:3.71;1:31:1.79",
        "pkb": "1:21:9.32",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=S)NCc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methoxy-3-indolylmethylisothiocyanate-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: (glutathion-S-yl)-4-methoxy-3-indolylmethylisothiocyanate; 4-methoxy-3-indolylmethylisothiocyanate-glutathione",
            "AraCyc: CPDQT-435",
            "MetaCyc: CPDQT-435",
            "PlantCyc: CPDQT-435"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26N5O7S2",
        "id": "cpd26655",
        "inchikey": "KVMRPJKNKZURJK-JSGCOSHPSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.0,
        "name": "4-methoxy-3-indolylmethylisothiocyanate-glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:23:16.29;1:24:15.23;1:25:7.37;1:26:12.43;1:29:3.71;1:32:1.79",
        "pkb": "1:22:9.32",
        "smiles": "COc1cccc2[nH]cc(CNC(=S)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methoxy-3-indolylmethylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methoxy-3-indolylmethylamine",
            "AraCyc: CPDQT-436",
            "MetaCyc: CPDQT-436",
            "PlantCyc: CPDQT-436"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 126.43,
        "deltagerr": 1.29,
        "formula": "C10H13N2O",
        "id": "cpd26656",
        "inchikey": "YKDYCKHEKOEVJM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "4-methoxy-3-indolylmethylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.21",
        "pkb": "1:11:9.52;1:13:-4.98",
        "smiles": "COc1cccc2[nH]cc(C[NH3+])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerophosphate (1-18:1(9Z), 2-16:1)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerophosphate (1-18:1(9Z), 2-16:1); phosphatidylglycerophosphate (1-octadecenoyl(9Z), 2-palmitoyl)",
            "AraCyc: CPDQT-520",
            "MetaCyc: CPDQT-520"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -599.8,
        "deltagerr": 3.04,
        "formula": "C40H75O13P2",
        "id": "cpd26657",
        "inchikey": "WQMDYQSTTXRXLQ-HGWHEPCSSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 828.0,
        "name": "phosphatidylglycerophosphate (1-18:1(9Z), 2-16:1)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:13.70;1:44:1.35;1:46:6.53;1:48:2.04",
        "pkb": "1:41:-3.41;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "castasterone-23-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: castasterone-23-O-glucoside",
            "AraCyc: CPDQT-522",
            "MetaCyc: CPDQT-522",
            "PlantCyc: CPDQT-522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -311.68,
        "deltagerr": 7.43,
        "formula": "C34H58O10",
        "id": "cpd26658",
        "inchikey": "OZXMTRULWNHBRI-JGRCFTTDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.0,
        "name": "castasterone-23-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:12.19;1:37:14.96;1:38:15.51;1:39:14.08;1:40:13.66;1:41:14.53;1:42:13.07",
        "pkb": "1:35:-2.98;1:37:-3.16;1:38:-3.15;1:39:-3.26;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:44:-4.38",
        "smiles": "CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
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        "abbreviation": "brassinolide-23-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: brassinolide-23-O-glucoside",
            "AraCyc: CPDQT-523",
            "MetaCyc: CPDQT-523",
            "PlantCyc: CPDQT-523"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 7.47,
        "formula": "C34H58O11",
        "id": "cpd26659",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 642.0,
        "name": "brassinolide-23-O-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:35:12.19;1:36:14.96;1:37:15.51;1:38:14.08;1:39:13.65;1:40:14.53;1:41:13.07",
        "pkb": "1:35:-2.98;1:36:-3.16;1:37:-3.15;1:38:-3.26;1:39:-3.65;1:40:-3.68;1:41:-3.95;1:45:-4.38",
        "smiles": "CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CPLX-7944",
        "abstract_compound": null,
        "aliases": [
            "Name: CPLX-7944",
            "MetaCyc: CPLX-7944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26660",
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        "mass": 10000000.0,
        "name": "CPLX-7944",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "Cr+2",
        "abstract_compound": null,
        "aliases": [
            "Name: Cr+2",
            "MetaCyc: CR+2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cr",
        "id": "cpd26661",
        "inchikey": "UZEDIBTVIIJELN-UHFFFAOYSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 52.0,
        "name": "Cr+2",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cr+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CRPB-11-Cis-Retinol",
        "abstract_compound": null,
        "aliases": [
            "Name: CRPB-11-Cis-Retinol",
            "MetaCyc: CRPB-11-Cis-Retinol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30OR",
        "id": "cpd26662",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CRPB-11-Cis-Retinol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.24",
        "smiles": "*~OC/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CRPB-all-trans-Retinal",
        "abstract_compound": null,
        "aliases": [
            "Name: CRPB-all-trans-Retinal",
            "MetaCyc: CRPB-all-trans-Retinal"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28OR",
        "id": "cpd26663",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CRPB-all-trans-Retinal",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:21:-4.77",
        "smiles": "*~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CRPB-all-trans-Retinol",
        "abstract_compound": null,
        "aliases": [
            "Name: CRPB-all-trans-Retinol",
            "MetaCyc: CRPB-all-trans-Retinol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30OR",
        "id": "cpd26664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CRPB-all-trans-Retinol",
        "notes": [
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        "pka": "",
        "pkb": "1:21:-4.24",
        "smiles": "*~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "-biscyclohexanone oxaldihydrazone",
        "abstract_compound": null,
        "aliases": [
            "Name: -biscyclohexanone oxaldihydrazone; -biscyclohexanone oxalyldihydrazone; N,N'-bis(cyclohexylideneamino)oxamide; bis(cyclohexylidenehydrazide)-ethanedioic acid; biscyclohexanone oxaldihydrazone; cuprizane; cuprizone; oxalic acid -bis(cyclohexanylidenehydrazide)",
            "MetaCyc: CUPRIZONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.26,
        "deltagerr": 8.13,
        "formula": "C14H22N4O2",
        "id": "cpd26666",
        "inchikey": "DSRJIHMZAQEUJV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.0,
        "name": "-biscyclohexanone oxaldihydrazone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:10.64;1:18:12.80",
        "pkb": "1:15:1.94;1:16:1.43",
        "smiles": "O=C(NN=C1CCCCC1)C(=O)NN=C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclohexylcarbonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclohexylcarbonyl-CoA",
            "MetaCyc: CYCLOHEXYLCARBONYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -352.13,
        "deltagerr": 2.66,
        "formula": "C28H42N7O17P3S",
        "id": "cpd26667",
        "inchikey": "QRSKGVRHSLILFG-TYHXJLICSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.0,
        "name": "cyclohexylcarbonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.61;1:41:0.92;1:43:5.94;1:44:0.83;1:46:3.27",
        "pkb": "1:32:4.89;1:33:-7.46;1:34:-1.06;1:37:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CYS-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: CYS-tRNAs",
            "AraCyc: CYS-tRNAs",
            "BrachyCyc: CYS-tRNAs",
            "ChlamyCyc: CYS-tRNAs",
            "CornCyc: CYS-tRNAs",
            "MetaCyc: CYS-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd26668",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CYS-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cystamine",
        "abstract_compound": null,
        "aliases": [
            "Name: cystamine",
            "AraCyc: CYSTAMINE",
            "MetaCyc: CYSTAMINE",
            "PlantCyc: CYSTAMINE",
            "SoyCyc: CYSTAMINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 132.57,
        "deltagerr": 1.55,
        "formula": "C4H14N2S2",
        "id": "cpd26669",
        "inchikey": "APQPRKLAWCIJEK-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "cystamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:9.91;1:6:9.30",
        "smiles": "[NH3+]CCSSCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caldesmon-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Caldesmon-Proteins",
            "MetaCyc: Caldesmon-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26670",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Caldesmon-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calmodulins",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Calmodulins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26671",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calmodulins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxyadenylated-MPT-synthases",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxyadenylated-MPT-synthases",
            "AraCyc: Carboxyadenylated-MPT-synthases",
            "CornCyc: Carboxyadenylated-MPT-synthases",
            "EcoCyc: Carboxyadenylated-MPT-synthases",
            "MetaCyc: Carboxyadenylated-MPT-synthases",
            "PlantCyc: Carboxyadenylated-MPT-synthases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19N7O9PR",
        "id": "cpd26672",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carboxyadenylated-MPT-synthases",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.98;1:17:12.51;1:19:0.80;1:27:11.53",
        "pkb": "1:12:3.94;1:13:-7.46;1:14:-1.06;1:16:-3.67;1:17:-3.85;1:31:7.36",
        "smiles": "*[NH2+]CC(=O)NCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxybiotin-BCCP",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Carboxybiotin-BCCP",
            "BrachyCyc: Carboxybiotin-BCCP",
            "ChlamyCyc: Carboxybiotin-BCCP",
            "CornCyc: Carboxybiotin-BCCP",
            "MetaCyc: Carboxybiotin-BCCP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26673",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carboxybiotin-BCCP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxylated-Biotinylated-MadF-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxylated-Biotinylated-MadF-Proteins",
            "MetaCyc: Carboxylated-Biotinylated-MadF-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26N4O5R2S",
        "id": "cpd26674",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carboxylated-Biotinylated-MadF-Proteins",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.49;1:24:15.02;1:29:3.30",
        "pkb": "1:7:7.63;1:8:-7.59;1:23:-1.08;1:25:-9.12",
        "smiles": "*[NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxylates",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxylates",
            "AraCyc: Carboxylates",
            "BrachyCyc: Carboxylates",
            "ChlamyCyc: Carboxylates",
            "CornCyc: Carboxylates",
            "MetaCyc: Carboxylates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R",
        "id": "cpd26675",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carboxylates",
        "notes": [
            "GC"
        ],
        "pka": "1:3:6.81",
        "pkb": "",
        "smiles": "*C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carboxylic-esters",
        "abstract_compound": null,
        "aliases": [
            "Name: Carboxylic-esters",
            "AraCyc: Carboxylic-esters",
            "BrachyCyc: Carboxylic-esters",
            "ChlamyCyc: Carboxylic-esters",
            "CornCyc: Carboxylic-esters",
            "MetaCyc: Carboxylic-esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R2",
        "id": "cpd26676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carboxylic-esters",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:-4.97",
        "smiles": "*OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carotenoid-beta-end-group",
        "abstract_compound": null,
        "aliases": [
            "Name: Carotenoid-beta-end-group",
            "MetaCyc: Carotenoid-beta-end-group"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26677",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carotenoid-beta-end-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carotenoid-epsilon-end-group",
        "abstract_compound": null,
        "aliases": [
            "Name: Carotenoid-epsilon-end-group",
            "MetaCyc: Carotenoid-epsilon-end-group"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26678",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carotenoid-epsilon-end-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Carotenoid-psi-end-group",
        "abstract_compound": null,
        "aliases": [
            "Name: Carotenoid-psi-end-group",
            "MetaCyc: Carotenoid-psi-end-group"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26679",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carotenoid-psi-end-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caseins",
        "abstract_compound": null,
        "aliases": [
            "Name: Brachyurin-Substrates; Calpain-1-Substrates; Calpain-2-Substrates; Calpain-3-Substrates; Caseins; Caspase-10-Substrates; Caspase-2-Substrates; Caspase-3-Substrates; Caspase-4-Substrates; Caspase-5-Substrates; Caspase-9-Substrates; Chymosin-Substrates; Insulysin-Substrates; Peptidase-1-Substrates; Pseudolysin-Substrates; Tentoxilysin-Substrates; Unfolded-Proteins",
            "MetaCyc: Brachyurin-Substrates; Calpain-1-Substrates; Calpain-2-Substrates; Calpain-3-Substrates; Caseins; Caspase-10-Substrates; Caspase-2-Substrates; Caspase-3-Substrates; Caspase-4-Substrates; Caspase-5-Substrates; Caspase-9-Substrates; Chymosin-Substrates; Insulysin-Substrates; Peptidase-1-Substrates; Pseudolysin-Substrates; Tentoxilysin-Substrates; Unfolded-Proteins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O3R4",
        "id": "cpd26680",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Caseins",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.35",
        "pkb": "1:6:-6.96;1:10:9.76;1:11:-2.39",
        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](*)C(=O)O*",
        "source": "Primary Database"
    },
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        "abbreviation": "Castasterone-Sulfates",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Castasterone-Sulfates",
            "MetaCyc: Castasterone-Sulfates",
            "PlantCyc: Castasterone-Sulfates"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H44O5R4",
        "id": "cpd26681",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Castasterone-Sulfates",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:29:-7.43;1:30:-4.08;1:31:-3.65;1:32:-4.86;1:33:-4.43",
        "smiles": "*O[C@H]1C[C@@H]2C(=O)CC3C4CCC([C@H](C)[C@@H](O*)[C@H](O*)[C@@H](C)C(C)C)[C@@]4(C)CCC3[C@@]2(C)C[C@H]1O*",
        "source": "Primary Database"
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        "abbreviation": "Catechols",
        "abstract_compound": null,
        "aliases": [
            "Name: Catechols",
            "MetaCyc: Catechols"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2O2R4",
        "id": "cpd26682",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Catechols",
        "notes": [
            "GC"
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        "pka": "1:7:9.82;1:8:13.18",
        "pkb": "1:7:-6.16;1:8:-6.16",
        "smiles": "*c1c(*)c(*)c(O)c(O)c1*",
        "source": "Primary Database"
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        "abbreviation": "Cellodextrins",
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        "aliases": [
            "Name: Cellodextrins",
            "AraCyc: Cellodextrins",
            "CornCyc: Cellodextrins",
            "EcoCyc: Cellodextrins",
            "MetaCyc: Cellodextrins",
            "PlantCyc: Cellodextrins"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "id": "cpd26683",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cellodextrins",
        "notes": [
            "GC"
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        "pka": "1:29:14.28;1:30:13.00;1:31:13.54;1:32:12.60;1:33:13.92;1:34:14.73;1:35:11.80;1:36:12.24",
        "pkb": "1:29:-3.43;1:30:-3.65;1:31:-3.64;1:32:-3.90;1:33:-3.69;1:34:-3.69;1:35:-3.95;1:36:-3.95",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](*)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Cellular-Retinol-Binding-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Cellular-Retinol-Binding-Proteins",
            "MetaCyc: Cellular-Retinol-Binding-Proteins"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cellular-Retinol-Binding-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Ceramides",
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        "aliases": [
            "Name: Ceramides",
            "AraCyc: Ceramides",
            "BrachyCyc: Ceramides",
            "CornCyc: Ceramides",
            "MetaCyc: Ceramides",
            "PlantCyc: Ceramides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7NO3R2",
        "id": "cpd26685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ceramides",
        "notes": [
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        "pka": "1:5:17.64;1:6:14.99;1:7:16.03",
        "pkb": "1:6:-2.78;1:7:-2.41;1:8:2.00",
        "smiles": "*C(=O)N[C@@H](CO)[C@@H](*)O",
        "source": "Primary Database"
    },
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        "abbreviation": "Cerotoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cerotoyl-ACPs; a cerotoyl-[acp]",
            "MetaCyc: Cerotoyl-ACPs"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H76N3O9PR2S",
        "id": "cpd26686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cerotoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:40:15.89;1:41:15.32;1:43:12.69;1:48:18.58;1:55:1.87",
        "pkb": "1:42:-2.01;1:43:-3.81;1:51:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Chalcones",
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        "aliases": [
            "Name: Chalcones",
            "AraCyc: Chalcones",
            "BrachyCyc: Chalcones",
            "ChlamyCyc: Chalcones",
            "CornCyc: Chalcones",
            "MetaCyc: Chalcones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11O4R",
        "id": "cpd26687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chalcones",
        "notes": [
            "GC"
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        "pka": "1:16:9.26;1:17:8.65;1:19:7.24",
        "pkb": "1:16:-6.35;1:17:-6.61;1:18:-7.39;1:19:-6.90",
        "smiles": "*c1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-ALA-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-ALA-tRNAs",
            "AraCyc: Charged-ALA-tRNAs",
            "BrachyCyc: Charged-ALA-tRNAs",
            "ChlamyCyc: Charged-ALA-tRNAs",
            "CornCyc: Charged-ALA-tRNAs",
            "MetaCyc: Charged-ALA-tRNAs"
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        "charge": -2,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-ALA-tRNAs",
        "notes": [
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        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:68:7.34",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@H](C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-ARG-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-ARG-tRNAs",
            "AraCyc: Charged-ARG-tRNAs",
            "BrachyCyc: Charged-ARG-tRNAs",
            "ChlamyCyc: Charged-ARG-tRNAs",
            "CornCyc: Charged-ARG-tRNAs",
            "MetaCyc: Charged-ARG-tRNAs"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "id": "cpd26689",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-ARG-tRNAs",
        "notes": [
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        "pka": "1:4:2.82;1:21:1.50;1:22:1.08",
        "pkb": "1:62:-1.05;1:63:4.92;1:64:-7.46;1:71:7.03;1:73:11.97",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-ASN-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-ASN-tRNAs",
            "AraCyc: Charged-ASN-tRNAs",
            "BrachyCyc: Charged-ASN-tRNAs",
            "ChlamyCyc: Charged-ASN-tRNAs",
            "CornCyc: Charged-ASN-tRNAs",
            "MetaCyc: Charged-ASN-tRNAs"
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        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-ASN-tRNAs",
        "notes": [
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        "pka": "1:6:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.97;1:64:-7.46;1:69:6.32",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H](N)CC(N)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-ASP-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-ASP-tRNAs",
            "AraCyc: Charged-ASP-tRNAs",
            "BrachyCyc: Charged-ASP-tRNAs",
            "ChlamyCyc: Charged-ASP-tRNAs",
            "CornCyc: Charged-ASP-tRNAs",
            "MetaCyc: Charged-ASP-tRNAs"
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        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H39N12O24P3R",
        "id": "cpd26691",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-ASP-tRNAs",
        "notes": [
            "GC"
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        "pka": "1:6:2.73;1:21:1.07;1:22:1.50;1:70:3.47",
        "pkb": "1:62:-1.05;1:63:4.94;1:64:-7.46;1:69:7.48",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-CYS-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-CYS-tRNAs",
            "AraCyc: Charged-CYS-tRNAs",
            "BrachyCyc: Charged-CYS-tRNAs",
            "ChlamyCyc: Charged-CYS-tRNAs",
            "CornCyc: Charged-CYS-tRNAs",
            "MetaCyc: Charged-CYS-tRNAs"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "id": "cpd26692",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-CYS-tRNAs",
        "notes": [
            "GC"
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        "pka": "1:4:2.82;1:21:1.50;1:22:1.08;1:69:9.96",
        "pkb": "1:62:-1.05;1:63:4.92;1:64:-7.46;1:67:7.07",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CS)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-GLN-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-GLN-tRNAs",
            "AraCyc: Charged-GLN-tRNAs",
            "BrachyCyc: Charged-GLN-tRNAs",
            "ChlamyCyc: Charged-GLN-tRNAs",
            "CornCyc: Charged-GLN-tRNAs",
            "MetaCyc: Charged-GLN-tRNAs"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd26693",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-GLN-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:70:7.19",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-GLT-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-GLT-tRNAs",
            "AraCyc: Charged-GLT-tRNAs",
            "BrachyCyc: Charged-GLT-tRNAs",
            "ChlamyCyc: Charged-GLT-tRNAs",
            "CornCyc: Charged-GLT-tRNAs",
            "MetaCyc: Charged-GLT-tRNAs"
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        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "id": "cpd26694",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-GLT-tRNAs",
        "notes": [
            "GC"
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        "pka": "1:4:2.76;1:21:1.50;1:22:1.07;1:71:3.63",
        "pkb": "1:62:-1.05;1:63:4.94;1:64:-7.46;1:70:7.41",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-GLY-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-GLY-tRNAs; glycyl-tRNAAla",
            "AraCyc: Charged-GLY-tRNAs",
            "BrachyCyc: Charged-GLY-tRNAs",
            "ChlamyCyc: Charged-GLY-tRNAs",
            "CornCyc: Charged-GLY-tRNAs",
            "MetaCyc: Charged-GLY-tRNAs; glycyl-tRNAAla"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H38N12O22P3R",
        "id": "cpd26695",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-GLY-tRNAs",
        "notes": [
            "GC"
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        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:67:7.09",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-HIS-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-HIS-tRNAs",
            "AraCyc: Charged-HIS-tRNAs",
            "BrachyCyc: Charged-HIS-tRNAs",
            "ChlamyCyc: Charged-HIS-tRNAs",
            "CornCyc: Charged-HIS-tRNAs",
            "MetaCyc: Charged-HIS-tRNAs"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H42N14O22P3R",
        "id": "cpd26696",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-HIS-tRNAs",
        "notes": [
            "GC"
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        "pka": "1:4:2.82;1:21:1.08;1:22:1.50",
        "pkb": "1:62:-1.05;1:63:4.88;1:64:-7.46;1:71:6.98;1:73:5.97",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-ILE-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-ILE-tRNAs",
            "AraCyc: Charged-ILE-tRNAs",
            "BrachyCyc: Charged-ILE-tRNAs",
            "ChlamyCyc: Charged-ILE-tRNAs",
            "CornCyc: Charged-ILE-tRNAs",
            "MetaCyc: Charged-ILE-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H46N12O22P3R",
        "id": "cpd26697",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-ILE-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:71:7.47",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])[C@@H](C)CC)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-LEU-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-LEU-tRNAs",
            "AraCyc: Charged-LEU-tRNAs",
            "BrachyCyc: Charged-LEU-tRNAs",
            "ChlamyCyc: Charged-LEU-tRNAs",
            "CornCyc: Charged-LEU-tRNAs",
            "MetaCyc: Charged-LEU-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H46N12O22P3R",
        "id": "cpd26698",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-LEU-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:71:7.39",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CC(C)C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-LYS-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-LYS-tRNAs",
            "AraCyc: Charged-LYS-tRNAs",
            "BrachyCyc: Charged-LYS-tRNAs",
            "ChlamyCyc: Charged-LYS-tRNAs",
            "CornCyc: Charged-LYS-tRNAs",
            "MetaCyc: Charged-LYS-tRNAs"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H48N13O22P3R",
        "id": "cpd26699",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-LYS-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.82;1:21:1.08;1:22:1.50",
        "pkb": "1:62:-1.05;1:63:4.92;1:64:-7.46;1:71:10.21;1:72:7.40",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-MET-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-MET-tRNAs",
            "AraCyc: Charged-MET-tRNAs",
            "BrachyCyc: Charged-MET-tRNAs",
            "ChlamyCyc: Charged-MET-tRNAs",
            "CornCyc: Charged-MET-tRNAs",
            "MetaCyc: Charged-MET-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H44N12O22P3RS",
        "id": "cpd26700",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-MET-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:70:7.38",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CCSC)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-PHE-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-PHE-tRNAs",
            "AraCyc: Charged-PHE-tRNAs",
            "BrachyCyc: Charged-PHE-tRNAs",
            "ChlamyCyc: Charged-PHE-tRNAs",
            "CornCyc: Charged-PHE-tRNAs",
            "MetaCyc: Charged-PHE-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H44N12O22P3R",
        "id": "cpd26701",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-PHE-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.98;1:64:-7.46;1:74:6.97",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])Cc2ccccc2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-PRO-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-PRO-tRNAs",
            "AraCyc: Charged-PRO-tRNAs",
            "BrachyCyc: Charged-PRO-tRNAs",
            "ChlamyCyc: Charged-PRO-tRNAs",
            "CornCyc: Charged-PRO-tRNAs",
            "MetaCyc: Charged-PRO-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H42N12O22P3R",
        "id": "cpd26702",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-PRO-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:70:7.45",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-PYL-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-PYL-tRNAs",
            "MetaCyc: Charged-PYL-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H54N14O23P3R",
        "id": "cpd26703",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-PYL-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.81;1:21:1.50;1:22:2.06",
        "pkb": "1:62:-2.03;1:63:5.08;1:64:-7.46;1:77:7.40;1:78:4.42",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])CCCCNC(=O)C1N=CCC1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-SEC-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-SEC-tRNAs",
            "BrachyCyc: Charged-SEC-tRNAs",
            "ChlamyCyc: Charged-SEC-tRNAs",
            "EcoCyc: Charged-SEC-tRNAs",
            "MaizeCyc: Charged-SEC-tRNAs",
            "MetaCyc: Charged-SEC-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H39N12O22P3RSe",
        "id": "cpd26704",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-SEC-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.82;1:21:1.50;1:22:1.08;1:69:9.96",
        "pkb": "1:62:-1.05;1:63:4.91;1:64:-7.46;1:67:6.39",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H](N)C[SeH])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-SER-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-SER-tRNAs",
            "AraCyc: Charged-SER-tRNAs",
            "BrachyCyc: Charged-SER-tRNAs",
            "ChlamyCyc: Charged-SER-tRNAs",
            "CornCyc: Charged-SER-tRNAs",
            "MetaCyc: Charged-SER-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H40N12O23P3R",
        "id": "cpd26705",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-SER-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.98;1:64:-7.46;1:69:6.82",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-THR-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-THR-tRNAs",
            "AraCyc: Charged-THR-tRNAs",
            "BrachyCyc: Charged-THR-tRNAs",
            "ChlamyCyc: Charged-THR-tRNAs",
            "CornCyc: Charged-THR-tRNAs",
            "MetaCyc: Charged-THR-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H42N12O23P3R",
        "id": "cpd26706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-THR-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.98;1:64:-7.46;1:68:6.90",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-TRP-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-TRP-tRNAs",
            "AraCyc: Charged-TRP-tRNAs",
            "BrachyCyc: Charged-TRP-tRNAs",
            "ChlamyCyc: Charged-TRP-tRNAs",
            "CornCyc: Charged-TRP-tRNAs",
            "MetaCyc: Charged-TRP-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H45N13O22P3R",
        "id": "cpd26707",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-TRP-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.98;1:64:-7.46;1:76:6.92",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-TYR-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-TYR-tRNAs",
            "AraCyc: Charged-TYR-tRNAs",
            "BrachyCyc: Charged-TYR-tRNAs",
            "ChlamyCyc: Charged-TYR-tRNAs",
            "CornCyc: Charged-TYR-tRNAs",
            "MetaCyc: Charged-TYR-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H44N12O23P3R",
        "id": "cpd26708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-TYR-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.82;1:21:1.50;1:22:1.08;1:76:9.51",
        "pkb": "1:62:-1.05;1:63:4.92;1:64:-7.46;1:74:6.99;1:76:-5.96",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-VAL-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-VAL-tRNAs",
            "AraCyc: Charged-VAL-tRNAs",
            "BrachyCyc: Charged-VAL-tRNAs",
            "ChlamyCyc: Charged-VAL-tRNAs",
            "CornCyc: Charged-VAL-tRNAs",
            "MetaCyc: Charged-VAL-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H44N12O22P3R",
        "id": "cpd26709",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-VAL-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:70:7.48",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])C(C)C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Charged-fMET-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Charged-fMET-tRNAs; Protein-with-N-terminal-formylmethionine",
            "MetaCyc: Charged-fMET-tRNAs; Protein-with-N-terminal-formylmethionine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12N2O3R2S",
        "id": "cpd26710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Charged-fMET-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.47;1:9:14.84",
        "pkb": "1:7:-4.60;1:11:-1.40;1:15:-7.84",
        "smiles": "*C(=O)[C@H](*)NC(=O)[C@H](CCSC)NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chitodextrins",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitodextrins",
            "AraCyc: Chitodextrins",
            "CornCyc: Chitodextrins",
            "MetaCyc: Chitodextrins",
            "PlantCyc: Chitodextrins",
            "PoplarCyc: Chitodextrins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H52N4O21R2",
        "id": "cpd26711",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chitodextrins",
        "notes": [
            "GC"
        ],
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        "pkb": "1:46:-3.49;1:47:-3.52;1:48:-3.52;1:49:-3.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O*)[C@H](NC(C)=O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Chitosan",
        "abstract_compound": null,
        "aliases": [
            "BiGG: chitos",
            "MetaCyc: Chitosan"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H37N3O14R2",
        "id": "cpd26712",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chitosan",
        "notes": [
            "GC"
        ],
        "pka": "1:23:11.76;1:25:14.93;1:26:14.39;1:29:12.90;1:30:13.35;1:31:13.77",
        "pkb": "1:21:8.75;1:22:8.15;1:25:-2.98;1:26:-2.98;1:29:-3.51;1:30:-3.51;1:31:-3.49",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O*)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])[C@H]2O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Chitosan-fragments",
        "abstract_compound": null,
        "aliases": [
            "Name: Chitosan-fragments",
            "MetaCyc: Chitosan-fragments"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H25N2O8R2",
        "id": "cpd26713",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chitosan-fragments",
        "notes": [
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        ],
        "pka": "1:16:12.81;1:17:15.00;1:18:14.47;1:20:13.92;1:21:13.40",
        "pkb": "1:15:8.52;1:17:-2.94;1:18:-2.98;1:19:-1.48;1:20:-3.28;1:21:-3.48;1:22:-4.29",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](*)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorides",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorides",
            "MetaCyc: Chlorides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "ClR",
        "id": "cpd26714",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cholesterol-esters",
        "abstract_compound": null,
        "aliases": [
            "Name: Cholesterol-esters",
            "MetaCyc: Cholesterol-esters"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H45O2R",
        "id": "cpd26715",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cholesterol-esters",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:29:-5.26",
        "smiles": "*C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-D-glucuronates",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-D-glucuronates",
            "MetaCyc: Chondroitin-D-glucuronates"
        ],
        "charge": -1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd26716",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chondroitin-D-glucuronates",
        "notes": [
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        ],
        "pka": "1:7:13.98;1:9:12.35;1:11:3.07",
        "pkb": "1:7:-3.66;1:8:-3.87;1:9:-3.92;1:12:-4.40;1:13:-4.99",
        "smiles": "*O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O*)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-GalNAc-6S",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-GalNAc-6S",
            "MetaCyc: Chondroitin-GalNAc-6S"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12NO9R2S",
        "id": "cpd26717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chondroitin-GalNAc-6S",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.68;1:11:13.18;1:16:-2.20",
        "pkb": "1:10:-1.45;1:11:-3.61;1:12:-3.93;1:13:-4.46;1:18:-5.06",
        "smiles": "*O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O*)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-N-acetyl-galactosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-N-acetyl-galactosamines",
            "MetaCyc: Chondroitin-N-acetyl-galactosamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13NO6R2",
        "id": "cpd26718",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chondroitin-N-acetyl-galactosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.96;1:10:14.70;1:12:13.18",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.61;1:13:-3.93;1:14:-4.46;1:15:-5.05",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O*)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-Sulfate-A",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-Sulfate-A",
            "MetaCyc: Chondroitin-Sulfate-A"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19NO15R2S",
        "id": "cpd26719",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chondroitin-Sulfate-A",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.48;1:16:14.68;1:18:13.88;1:20:12.37;1:22:2.66;1:24:-2.24",
        "pkb": "1:16:-2.98;1:17:-1.47;1:18:-3.66;1:20:-3.95",
        "smiles": "*O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O*)O[C@H](CO)[C@@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-Sulfate-C",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-Sulfate-C",
            "MetaCyc: Chondroitin-Sulfate-C"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19NO15R2S",
        "id": "cpd26720",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chondroitin-Sulfate-C",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.47;1:17:13.11;1:18:14.02;1:20:12.30;1:22:2.80;1:24:-2.33",
        "pkb": "1:16:-1.49;1:17:-3.64;1:18:-3.66;1:20:-3.95",
        "smiles": "*O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O*)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-sulfate-GlcA2S",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-sulfate-GlcA2S",
            "MetaCyc: Chondroitin-sulfate-GlcA2S"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6O10R2S",
        "id": "cpd26721",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chondroitin-sulfate-GlcA2S",
        "notes": [
            "GC"
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        "pka": "1:8:13.02;1:10:2.75;1:12:-2.12",
        "pkb": "1:7:-3.87;1:8:-3.69;1:11:-4.40;1:15:-4.99",
        "smiles": "*O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O*)[C@H](OS(=O)(=O)[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-sulfate-disaccharides",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-sulfate-disaccharides",
            "MaizeCyc: Chondroitin-sulfate-disaccharides",
            "MetaCyc: Chondroitin-sulfate-disaccharides"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -643.33,
        "deltagerr": 3.28,
        "formula": "C14H20NO18S2",
        "id": "cpd26722",
        "inchikey": "KYXFEXHDCVKJRO-WUDOWALASA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.0,
        "name": "Chondroitin-sulfate-disaccharides",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:19.69;1:15:11.37;1:18:14.19;1:19:12.81;1:21:2.77;1:22:11.92;1:23:-1.78;1:26:-2.44",
        "pkb": "1:18:-3.73;1:19:-3.72;1:22:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chondroitin-sulfates",
        "abstract_compound": null,
        "aliases": [
            "Name: Chondroitin-sulfates",
            "MaizeCyc: Chondroitin-sulfates",
            "MetaCyc: Chondroitin-sulfates"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18NO18R2S2",
        "id": "cpd26723",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chondroitin-sulfates",
        "notes": [
            "GC"
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        "pka": "1:15:11.43;1:16:14.59;1:19:13.02;1:21:2.56;1:23:-2.06;1:26:-2.63",
        "pkb": "1:16:-2.98;1:17:-1.42;1:19:-3.69",
        "smiles": "*O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O*)O[C@H](CO)[C@@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cinnamoyl-CoAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cinnamoyl-CoAs",
            "MetaCyc: Cinnamoyl-CoAs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -731.35,
        "deltagerr": 3.67,
        "formula": "C30H38N7O17P3S",
        "id": "cpd26724",
        "inchikey": "JVNVHNHITFVWIX-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.0,
        "name": "Cinnamoyl-CoAs",
        "notes": [
            "GC"
        ],
        "pka": "1:40:12.61;1:43:0.92;1:45:5.94;1:46:0.83;1:48:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:40:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cis-2-enoyl-CoAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cis-2-enoyl-CoAs",
            "AraCyc: Cis-2-enoyl-CoAs",
            "BrachyCyc: Cis-2-enoyl-CoAs",
            "ChlamyCyc: Cis-2-enoyl-CoAs",
            "CornCyc: Cis-2-enoyl-CoAs",
            "MetaCyc: Cis-2-enoyl-CoAs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N7O17P3RS",
        "id": "cpd26725",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cis-2-enoyl-CoAs",
        "notes": [
            "GC"
        ],
        "pka": "1:35:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "*C/C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cis-Delta5-dodecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cis-Delta5-dodecenoyl-ACPs; a (5Z)-dodec-5-enoyl-[acp]; a cis-delta5-dodecenoyl-[acp]",
            "AraCyc: Cis-Delta5-dodecenoyl-ACPs",
            "BiGG: cddec5eACP",
            "CornCyc: Cis-Delta5-dodecenoyl-ACPs",
            "EcoCyc: Cis-Delta5-dodecenoyl-ACPs",
            "MetaCyc: Cis-Delta5-dodecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H39N2O8PRS",
        "id": "cpd26726",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cis-Delta5-dodecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.87;1:25:15.31;1:27:12.69;1:32:18.58;1:39:1.87",
        "pkb": "1:26:-2.01;1:27:-3.81;1:35:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cis-Delta7-tetradecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cis-Delta7-tetradecenoyl-ACPs; a (7Z)-tetradec-7-enoyl-[acp]; a cis-delta7-tetradecenoyl-[acp]",
            "AraCyc: Cis-Delta7-tetradecenoyl-ACPs",
            "BrachyCyc: Cis-Delta7-tetradecenoyl-ACPs",
            "CornCyc: Cis-Delta7-tetradecenoyl-ACPs",
            "EcoCyc: Cis-Delta7-tetradecenoyl-ACPs",
            "MetaCyc: Cis-Delta7-tetradecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H43N2O8PRS",
        "id": "cpd26727",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cis-Delta7-tetradecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:28:15.90;1:29:15.33;1:31:12.69;1:36:18.58;1:43:1.87",
        "pkb": "1:30:-2.01;1:31:-3.81;1:39:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cis-Prenyl-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cis-Prenyl-tRNAs",
            "AraCyc: Cis-Prenyl-tRNAs",
            "BrachyCyc: Cis-Prenyl-tRNAs",
            "CornCyc: Cis-Prenyl-tRNAs",
            "MaizeCyc: Cis-Prenyl-tRNAs",
            "MetaCyc: Cis-Prenyl-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N5O11P2R2",
        "id": "cpd26728",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cis-Prenyl-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.58;1:21:15.15;1:22:12.59;1:24:2.37;1:28:2.03",
        "pkb": "1:16:-7.57;1:17:4.71;1:18:-7.59;1:19:-1.11;1:21:-2.73;1:22:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC/C=C(/C)CO)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cis-delta-3-decenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cis-delta-3-decenoyl-ACPs; a (3Z)-dec-3-enoyl-[acp]; a (3Z)-dec-3-enoyl-[acyl-carrier protein]; a cis-delta3-decenoyl-[acp]",
            "AraCyc: Cis-delta-3-decenoyl-ACPs",
            "BiGG: cdec3eACP",
            "BrachyCyc: Cis-delta-3-decenoyl-ACPs",
            "EcoCyc: Cis-delta-3-decenoyl-ACPs",
            "MetaCyc: Cis-delta-3-decenoyl-ACPs"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H38N2O8PRS",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cis-delta-3-decenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.88;1:25:15.32;1:27:12.69;1:32:18.58;1:39:1.87",
        "pkb": "1:26:-2.01;1:27:-3.81;1:35:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Cis-vaccenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Cis-vaccenoyl-ACPs; a (Z)-3-oxooctadec-13-enoyl-[acp]; a (Z)-3-oxooctadec-13-enoyl-[acyl-carrier-protein]; a cis-octadec-11-enoyl-[acyl-carrier protein] (n-C18:1); a cis-vaccenoyl-[acp]; a cis-vaccenoyl-[acyl-carrier protein]; an (11Z)-octadec-11-enoyl-[acp]; an (11Z)-octadec-11-enoyl-[acyl-carrier-protein]",
            "AraCyc: Cis-vaccenoyl-ACPs",
            "BiGG: octeACP",
            "BrachyCyc: Cis-vaccenoyl-ACPs",
            "CornCyc: Cis-vaccenoyl-ACPs",
            "MetaCyc: Cis-vaccenoyl-ACPs"
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        "charge": -2,
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        "deltag": 10000000.0,
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        "formula": "C29H54N2O8PRS",
        "id": "cpd26730",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cis-vaccenoyl-ACPs",
        "notes": [
            "GC"
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        "pka": "1:32:15.89;1:33:15.32;1:35:12.69;1:40:18.58;1:47:1.87",
        "pkb": "1:34:-2.01;1:35:-3.81;1:43:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
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        "abbreviation": "Citramalate-lyases",
        "abstract_compound": null,
        "aliases": [
            "Name: Citramalate-lyases",
            "MetaCyc: Citramalate-lyases"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26731",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Citramalate-lyases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citrate-Lyase-Citryl-Forms",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Citrate-Lyase-Citryl-Forms",
            "MetaCyc: Citrate-Lyase-Citryl-Forms"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26732",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Citrate-Lyase-Citryl-Forms",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Citronellals",
        "abstract_compound": null,
        "aliases": [
            "Name: Citronellals",
            "MetaCyc: Citronellals"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 173.75,
        "deltagerr": 0.89,
        "formula": "C10H18O",
        "id": "cpd26733",
        "inchikey": "NEHNMFOYXAPHSD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Citronellals",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.18",
        "pkb": "1:11:-6.95",
        "smiles": "CC(C)=CCCC(C)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citronellates",
        "abstract_compound": null,
        "aliases": [
            "Name: Citronellates",
            "MetaCyc: Citronellates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.27,
        "deltagerr": 0.8,
        "formula": "C10H17O2",
        "id": "cpd26734",
        "inchikey": "GJWSUKYXUMVMGX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Citronellates",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.19",
        "pkb": "",
        "smiles": "CC(C)=CCCC(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Citronellols",
        "abstract_compound": null,
        "aliases": [
            "Name: Citronellols",
            "MetaCyc: Citronellols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 184.12,
        "deltagerr": 0.85,
        "formula": "C10H20O",
        "id": "cpd26735",
        "inchikey": "QMVPMAAFGQKVCJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0,
        "name": "Citronellols",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.11",
        "pkb": "1:11:-1.88",
        "smiles": "CC(C)=CCCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleaved-Angiotensinogen",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleaved-Angiotensinogen",
            "AraCyc: Cleaved-Angiotensinogen",
            "MetaCyc: Cleaved-Angiotensinogen"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26736",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cleaved-Angiotensinogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleaved-DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleaved-DNA",
            "EcoCyc: Cleaved-DNA",
            "MetaCyc: Cleaved-DNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26737",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cleaved-DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleaved-Helper-Comp-Proteinease",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleaved-Helper-Comp-Proteinease",
            "MetaCyc: Cleaved-Helper-Comp-Proteinease"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26738",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cleaved-Helper-Comp-Proteinease",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleaved-Repressor-LexA",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleaved-Repressor-LexA",
            "MetaCyc: Cleaved-Repressor-LexA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cleaved-Repressor-LexA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleaved-Synthetic-Tetradeca-Renins",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleaved-Synthetic-Tetradeca-Renins",
            "MetaCyc: Cleaved-Synthetic-Tetradeca-Renins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26740",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cleaved-Synthetic-Tetradeca-Renins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleaved-Type-IV-Prepillins",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleaved-Type-IV-Prepillins",
            "EcoCyc: Cleaved-Type-IV-Prepillins",
            "MetaCyc: Cleaved-Type-IV-Prepillins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26741",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cleaved-Type-IV-Prepillins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cleaved-type-1-transmembrane-domains",
        "abstract_compound": null,
        "aliases": [
            "Name: Cleaved-type-1-transmembrane-domains",
            "AraCyc: Cleaved-type-1-transmembrane-domains",
            "CornCyc: Cleaved-type-1-transmembrane-domains",
            "MetaCyc: Cleaved-type-1-transmembrane-domains",
            "PoplarCyc: Cleaved-type-1-transmembrane-domains",
            "SoyCyc: Cleaved-type-1-transmembrane-domains"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26742",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cleaved-type-1-transmembrane-domains",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Co2-MtbC-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Co2-MtbC-Proteins",
            "MetaCyc: Co2-MtbC-Proteins"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H80CoN14O9R2",
        "id": "cpd26743",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Co2-MtbC-Proteins",
        "notes": [
            "GC"
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        "pka": "1:49:16.23;1:50:15.76;1:55:14.93;1:60:15.35;1:76:14.26",
        "pkb": "1:60:-2.68;1:64:-1.17;1:67:-0.55;1:75:6.75",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c[n+]1[Co-3]123N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Co2-MtmC-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Co2-MtmC-Proteins",
            "MetaCyc: Co2-MtmC-Proteins"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H80CoN14O9R2",
        "id": "cpd26744",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Co2-MtmC-Proteins",
        "notes": [
            "GC"
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        "pka": "1:49:16.23;1:50:15.76;1:55:14.93;1:60:15.35;1:76:14.26",
        "pkb": "1:60:-2.68;1:64:-1.17;1:67:-0.55;1:75:6.75",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c[n+]1[Co-3]123N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Co2-MttC-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Co2-MttC-Proteins",
            "MetaCyc: Co2-MttC-Proteins"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H80CoN14O9R2",
        "id": "cpd26745",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Co2-MttC-Proteins",
        "notes": [
            "GC"
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        "pka": "1:49:16.23;1:50:15.76;1:55:14.93;1:60:15.35;1:76:14.26",
        "pkb": "1:60:-2.68;1:64:-1.17;1:67:-0.55;1:75:6.75",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c[n+]1[Co-3]123N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coagulin",
        "abstract_compound": null,
        "aliases": [
            "Name: Coagulin",
            "MetaCyc: Coagulin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26746",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Coagulin",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagenases",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagenases",
            "MetaCyc: Collagenases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd26747",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Collagenases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Collagens",
        "abstract_compound": null,
        "aliases": [
            "Name: Collagens",
            "MetaCyc: Collagens"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O3R4",
        "id": "cpd26748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Collagens",
        "notes": [
            "GC"
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        "pka": "1:5:14.35",
        "pkb": "1:6:-6.96;1:10:9.76;1:11:-2.39",
        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](*)C(=O)O*",
        "source": "Primary Database"
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        "abbreviation": "Complement-5-alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: Complement-5-alpha",
            "MetaCyc: Complement-5-alpha"
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        "charge": 0,
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        "mass": 10000000.0,
        "name": "Complement-5-alpha",
        "notes": null,
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        "source": "Primary Database"
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        "abbreviation": "Complement-5-alpha-prime",
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        "aliases": [
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            "MetaCyc: Complement-5-alpha-prime"
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        "formula": null,
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        "name": "Complement-5-alpha-prime",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Coniferyl-Esters",
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        "aliases": [
            "Name: Coniferyl-Esters",
            "MetaCyc: Coniferyl-Esters"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11O4R",
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        "mass": 10000000.0,
        "name": "Coniferyl-Esters",
        "notes": [
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        "pka": "1:13:9.98",
        "pkb": "1:12:-5.42;1:13:-5.09;1:14:-4.74",
        "smiles": "*C(=O)OC/C=C/c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Core-Protein-L-Ser-Xyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Core-Protein-L-Ser-Xyl",
            "AraCyc: Core-Protein-L-Ser-Xyl",
            "CornCyc: Core-Protein-L-Ser-Xyl",
            "MetaCyc: Core-Protein-L-Ser-Xyl"
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            "ChlamyCyc: Cyclic-3-5-Ribonucleoside-Monophosphates",
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            "RiceCyc: Cyclic-3-5-Ribonucleoside-Monophosphates"
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        "deltagerr": 10000000.0,
        "formula": "C9H11N3O11P2R2",
        "id": "cpd26773",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytidine4-tRNAGly-GCC",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.22;1:13:12.73;1:16:2.91;1:20:2.34",
        "pkb": "1:11:3.82;1:13:-3.81;1:22:-4.78",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome-c-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome-c-L-lysine",
            "MetaCyc: Cytochrome-c-L-lysine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N2OR2",
        "id": "cpd26774",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-c-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:10.17;1:8:7.63;1:9:-7.60",
        "smiles": "*[NH2+][C@@H](CCCC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome-c-L-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome-c-L-methionine; F-actin-L-methionine-44; F-actin-L-methionine-47",
            "MetaCyc: Cytochrome-c-L-methionine; F-actin-L-methionine-44; F-actin-L-methionine-47"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10NOR2S",
        "id": "cpd26775",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-c-L-methionine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:7.64;1:7:-7.60",
        "smiles": "*[NH2+][C@@H](CCSC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome-c-N-O-methyl-arginines",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome-c-N-O-methyl-arginines; Protein-N-omega-methyl-arginine",
            "MaizeCyc: Cytochrome-c-N-O-methyl-arginines",
            "MetaCyc: Cytochrome-c-N-O-methyl-arginines; Protein-N-omega-methyl-arginine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H16N4OR2",
        "id": "cpd26776",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-c-N-O-methyl-arginines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:7.29;1:9:11.56;1:11:-0.15;1:12:-7.60",
        "smiles": "*[NH2+][C@@H](CCCNC(=[NH2+])NC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome-c-N6-methyl-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome-c-N6-methyl-lysine",
            "MetaCyc: Cytochrome-c-N6-methyl-lysine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H16N2OR2",
        "id": "cpd26777",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-c-N6-methyl-lysine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:7.63;1:9:10.53;1:10:-7.60",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome-c-S-methyl-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochrome-c-S-methyl-methionine",
            "MetaCyc: Cytochrome-c-S-methyl-methionine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NOR2S",
        "id": "cpd26778",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-c-S-methyl-methionine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.64",
        "pkb": "1:7:7.39;1:8:-7.60",
        "smiles": "*[NH2+][C@@H](CC[S+](C)C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochrome-c-arginines",
        "abstract_compound": null,
        "aliases": [
            "Name: 50S-Ribosomal-subunit-protein-L16-Arg; Cytochrome-c-arginines; Dinitrogen-reductase-L-arginine",
            "MaizeCyc: Cytochrome-c-arginines",
            "MetaCyc: 50S-Ribosomal-subunit-protein-L16-Arg; Cytochrome-c-arginines; Dinitrogen-reductase-L-arginine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N4OR2",
        "id": "cpd26779",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochrome-c-arginines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:7.30;1:8:11.48;1:10:-0.35;1:11:-7.60",
        "smiles": "*[NH2+][C@@H](CCCNC(N)=[NH2+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-B",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Cytochromes-B",
            "MetaCyc: Cytochromes-B"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H30FeN4O4R",
        "id": "cpd26780",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-B",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.03;1:41:3.63",
        "pkb": "",
        "smiles": "*[Fe]123n4c5c(C)c(C=C)c4C=C4C(C)=C(C=C)C(=[N+]41)C=c1c(C)c(CCC(=O)[O-])c(n12)=CC1=[N+]3C(=C5)C(C)=C1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-B-Reduced",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-B-Reduced",
            "EcoCyc: Cytochromes-B-Reduced",
            "MetaCyc: Cytochromes-B-Reduced"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H30FeN4O4R",
        "id": "cpd26781",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-B-Reduced",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.09;1:41:3.69",
        "pkb": "",
        "smiles": "*[Fe-2]123n4c5c(C)c(C=C)c4C=C4C(C)=C(C=C)C(=[N+]41)C=c1c(C)c(CCC(=O)[O-])c(n12)=CC1=[N+]3C(=C5)C(C)=C1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-B561-Ox",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-B561-Ox",
            "MetaCyc: Cytochromes-B561-Ox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26782",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-B561-Ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-B561-Red",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-B561-Red",
            "MetaCyc: Cytochromes-B561-Red"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26783",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-B561-Red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-C-Oxidized",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-C-Oxidized; Cytochromes-C554-Ox; Oxidized-Cyc1-cytochromes; Oxidized-CycA1-cytochromes; Oxidized-NapC-proteins; Oxidized-cytochromes-C4; Oxidized-cytochromes-c551; an-oxidized-NrfB-protein; an-oxidized-TorC-protein; an-oxidized-TorY-protein",
            "AraCyc: Cytochromes-C-Oxidized",
            "BrachyCyc: Cytochromes-C-Oxidized",
            "ChlamyCyc: Cytochromes-C-Oxidized",
            "CornCyc: Cytochromes-C-Oxidized",
            "MetaCyc: Cytochromes-C-Oxidized; Cytochromes-C554-Ox; Oxidized-Cyc1-cytochromes; Oxidized-CycA1-cytochromes; Oxidized-NapC-proteins; Oxidized-cytochromes-C4; Oxidized-cytochromes-c551; an-oxidized-NrfB-protein; an-oxidized-TorC-protein; an-oxidized-TorY-protein"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O4R2S2",
        "id": "cpd26784",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-C-Oxidized",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02",
        "pkb": "",
        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-C-Reduced",
        "abstract_compound": null,
        "aliases": [
            "Name: A-REDUCED-TORY-PROTEIN; Cytochromes-C-Reduced; Cytochromes-C554-Red; Reduced-Cyc1-cytochromes; Reduced-CycA1-cytochromes; Reduced-NapC-proteins; Reduced-cytochromes-C4; Reduced-cytochromes-c551; a-reduced-NrfB-protein; a-reduced-TorC-protein",
            "AraCyc: Cytochromes-C-Reduced",
            "BrachyCyc: Cytochromes-C-Reduced",
            "ChlamyCyc: Cytochromes-C-Reduced",
            "CornCyc: Cytochromes-C-Reduced",
            "MetaCyc: A-REDUCED-TORY-PROTEIN; Cytochromes-C-Reduced; Cytochromes-C554-Red; Reduced-Cyc1-cytochromes; Reduced-CycA1-cytochromes; Reduced-NapC-proteins; Reduced-cytochromes-C4; Reduced-cytochromes-c551; a-reduced-NrfB-protein; a-reduced-TorC-protein"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O4R2S2",
        "id": "cpd26785",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-C-Reduced",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02",
        "pkb": "",
        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-C550-Ox",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-C550-Ox",
            "MetaCyc: Cytochromes-C550-Ox"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26786",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-C550-Ox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-C550-Red",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-C550-Red",
            "MetaCyc: Cytochromes-C550-Red"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-C550-Red",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-C552-Ox",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-C552-Ox",
            "EcoCyc: Cytochromes-C552-Ox",
            "MaizeCyc: Cytochromes-C552-Ox",
            "MetaCyc: Cytochromes-C552-Ox",
            "PoplarCyc: Cytochromes-C552-Ox",
            "SoyCyc: Cytochromes-C552-Ox"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O4R2S2",
        "id": "cpd26788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-C552-Ox",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02",
        "pkb": "",
        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-C552-Red",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-C552-Red",
            "EcoCyc: Cytochromes-C552-Red",
            "MaizeCyc: Cytochromes-C552-Red",
            "MetaCyc: Cytochromes-C552-Red",
            "PoplarCyc: Cytochromes-C552-Red",
            "SoyCyc: Cytochromes-C552-Red"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O4R2S2",
        "id": "cpd26789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-C552-Red",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02",
        "pkb": "",
        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-CL-Ox",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-CL-Ox",
            "MetaCyc: Cytochromes-CL-Ox"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR",
        "id": "cpd26790",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-CL-Ox",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-CL-Red",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-CL-Red; Fe3-siderophores",
            "MetaCyc: Cytochromes-CL-Red; Fe3-siderophores"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR",
        "id": "cpd26791",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-CL-Red",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[Fe+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-D",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Cytochromes-D",
            "MetaCyc: Cytochromes-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O6R",
        "id": "cpd26792",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-D",
        "notes": [
            "GC"
        ],
        "pka": "1:40:2.84;1:41:3.44;1:43:12.23;1:44:10.83",
        "pkb": "1:43:-4.46;1:44:-4.53",
        "smiles": "*[Fe]123n4c5c(C)c(C=C)c4C=C4C(C)=C(C=C)C(=[N+]41)C=c1c(C)c(CCC(=O)[O-])c(n12)=CC1=[N+]3C(=C5)[C@](C)(O)[C@@]1(O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cytochromes-D-Reduced",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytochromes-D-Reduced",
            "EcoCyc: Cytochromes-D-Reduced",
            "MetaCyc: Cytochromes-D-Reduced"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O6R",
        "id": "cpd26793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cytochromes-D-Reduced",
        "notes": [
            "GC"
        ],
        "pka": "1:40:2.95;1:41:3.56;1:43:12.49;1:44:11.09",
        "pkb": "1:43:-4.34;1:44:-4.42",
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        "pka": "1:44:14.85;1:45:14.16;1:46:13.69;1:47:13.17;1:48:12.23;1:49:12.64;1:50:11.78",
        "pkb": "1:42:1.85;1:44:-3.65;1:45:-3.68;1:46:-3.69;1:47:-3.69;1:48:-3.95;1:49:-3.95;1:50:-3.95",
        "smiles": "*C(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)/C=C/CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-galactosylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-galactosylamine",
            "EcoCyc: D-GALACTOSYLAMINE",
            "MetaCyc: D-GALACTOSYLAMINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.45,
        "deltagerr": 0.43,
        "formula": "C6H14NO5",
        "id": "cpd26813",
        "inchikey": "WCWOEQFAYSXBRK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "D-galactosylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.06;1:9:13.34;1:10:14.45;1:11:12.46",
        "pkb": "1:7:7.39;1:8:-2.98;1:9:-3.65;1:10:-3.66;1:11:-3.77;1:12:-5.99",
        "smiles": "[NH3+]C1OC(CO)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-GLUTAMYL-PEPTIDE",
        "abstract_compound": null,
        "aliases": [
            "Name: D-GLUTAMYL-PEPTIDE",
            "MetaCyc: D-GLUTAMYL-PEPTIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9N2O3R",
        "id": "cpd26816",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-GLUTAMYL-PEPTIDE",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.30;1:10:1.50",
        "pkb": "1:6:9.31;1:8:-3.53",
        "smiles": "*NC(=O)CC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Gal-NAc--Glycoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Gal-NAc--Glycoproteins",
            "MetaCyc: D-Gal-NAc--Glycoproteins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N2O7R3",
        "id": "cpd26817",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Gal-NAc--Glycoproteins",
        "notes": [
            "GC"
        ],
        "pka": "1:13:11.92;1:15:14.87;1:17:12.95;1:18:14.19",
        "pkb": "1:12:7.61;1:15:-2.98;1:16:-1.57;1:17:-3.63;1:18:-3.52;1:19:-6.51;1:20:-4.54",
        "smiles": "*[NH2+][C@H](C(*)=O)C(*)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactose",
        "abstract_compound": null,
        "aliases": [
            "ChlamyCyc: D-Galactose",
            "MetaCyc: D-Galactose",
            "RiceCyc: D-Galactose",
            "SorghumCyc: D-Galactose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.77,
        "deltagerr": 0.29,
        "formula": "C6H12O6",
        "id": "cpd26818",
        "inchikey": "GZCGUPFRVQAUEE-KCDKBNATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.85;1:9:13.07;1:10:14.04;1:11:12.26;1:12:14.98",
        "pkb": "1:7:-7.63;1:8:-2.97;1:9:-3.89;1:10:-3.52;1:11:-3.68;1:12:-3.64",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosyl-12-diacyl-glycerols",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosyl-12-diacyl-glycerols",
            "AraCyc: D-Galactosyl-12-diacyl-glycerols",
            "BrachyCyc: D-Galactosyl-12-diacyl-glycerols",
            "ChlamyCyc: D-Galactosyl-12-diacyl-glycerols",
            "CornCyc: D-Galactosyl-12-diacyl-glycerols",
            "MetaCyc: D-Galactosyl-12-diacyl-glycerols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16O10R2",
        "id": "cpd26819",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Galactosyl-12-diacyl-glycerols",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.03;1:15:13.20;1:16:14.42;1:17:12.21",
        "pkb": "1:12:-2.98;1:13:-5.17;1:14:-5.66;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:19:-4.02;1:21:-4.70",
        "smiles": "*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galactosylglycosaminoglycans",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Galactosylglycosaminoglycans",
            "MetaCyc: D-Galactosylglycosaminoglycans"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31NO19R2S",
        "id": "cpd26820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Galactosylglycosaminoglycans",
        "notes": [
            "GC"
        ],
        "pka": "1:17:19.44;1:22:11.90;1:25:13.52;1:27:14.75;1:28:13.01;1:30:12.43;1:31:2.79;1:35:-2.17",
        "pkb": "1:25:-3.65;1:27:-3.68;1:28:-3.71;1:30:-3.95",
        "smiles": "*C[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])C(O)C(O*)C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)C2O)C1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal; aldehydo-D-glucose; linear D-glucose",
            "AraCyc: D-Glucose",
            "BrachyCyc: D-Glucose",
            "ChlamyCyc: D-Glucose",
            "CornCyc: D-Glucose",
            "MetaCyc: CPD-15374; D-Glucose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.96,
        "deltagerr": 0.9,
        "formula": "C6H12O6",
        "id": "cpd26821",
        "inchikey": "GZCGUPFRVQAUEE-SLPGGIOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.85;1:9:13.07;1:10:14.04;1:11:12.26;1:12:14.98",
        "pkb": "1:7:-7.63;1:8:-2.97;1:9:-3.89;1:10:-3.52;1:11:-3.68;1:12:-3.64",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-hamamelose 2'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-hamamelose 2'-phosphate; [2,4,5-trihydroxy-3-(hydroxymethyl)tetrahydropyran-3-yl] oxyphosphonic acid",
            "MetaCyc: D-HAMAMELOSE-2-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -430.11,
        "deltagerr": 1.33,
        "formula": "C6H11O9P",
        "id": "cpd26822",
        "inchikey": "KJBDAGKSWBPSGR-DUVQVXGLSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.0,
        "name": "D-hamamelose 2'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.64;1:8:14.02;1:9:12.75;1:10:11.11;1:12:0.38;1:13:5.42",
        "pkb": "1:7:-3.20;1:8:-3.53;1:9:-3.79;1:10:-4.52;1:14:-4.36",
        "smiles": "O=P([O-])([O-])O[C@@]1(CO)C(O)OC[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Hexose-Phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Hexose-Phosphate",
            "MetaCyc: D-Hexose-Phosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Hexose-Phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Hexoses",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Hexoses",
            "AraCyc: D-Hexoses",
            "BrachyCyc: D-Hexoses",
            "ChlamyCyc: D-Hexoses",
            "CornCyc: D-Hexoses",
            "MetaCyc: D-Hexoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.28,
        "deltagerr": 1.54,
        "formula": "C6H12O6",
        "id": "cpd26824",
        "inchikey": "WQZGKKKJIJFFOK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "D-Hexoses",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OCC1OC(O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-lactoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-lactoyl-CoA; D-lactoyl-CoA",
            "MetaCyc: D-LACTOYL-COA",
            "RiceCyc: D-LACTOYL-COA",
            "SorghumCyc: D-LACTOYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -459.43,
        "deltagerr": 1.87,
        "formula": "C24H36N7O18P3S",
        "id": "cpd26825",
        "inchikey": "VIWKEBOLLIEAIL-AGCMQPJKSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 839.0,
        "name": "D-lactoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:28:4.89;1:29:-7.46;1:30:-1.06;1:34:-3.87",
        "smiles": "C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-amino-4-phenylbutan-2-one-[NRPS-pcp]",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-amino-4-phenylbutan-2-one-[NRPS-pcp]; D-Phenylalanyl-Acps; D-phenylalanyl-[NRPS-pcp]; D-phenylalanyl-[gramicidin-S synthetase]",
            "MetaCyc: D-Phenylalanyl-Acps"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H36N4O9PR2S",
        "id": "cpd26826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(3R)-3-amino-4-phenylbutan-2-one-[NRPS-pcp]",
        "notes": [
            "GC"
        ],
        "pka": "1:26:15.85;1:27:15.26;1:30:12.69;1:33:1.87",
        "pkb": "1:24:7.72;1:25:7.11;1:29:-2.01;1:30:-3.81",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]([NH3+])Cc1ccccc1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-ribulose-1-P",
        "abstract_compound": null,
        "aliases": [
            "Name: D-ribulose 1-phosphate; D-ribulose-1-P; D-ribulose-1-phosphate",
            "AraCyc: D-RIBULOSE-1-P",
            "BrachyCyc: D-RIBULOSE-1-P",
            "ChlamyCyc: D-RIBULOSE-1-P",
            "CornCyc: D-RIBULOSE-1-P",
            "MetaCyc: D-RIBULOSE-1-P"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.64,
        "deltagerr": 0.26,
        "formula": "C5H9O8P",
        "id": "cpd26827",
        "inchikey": "NBOCCPQHBPGYCX-NQXXGFSBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "D-ribulose-1-P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.62;1:6:15.62;1:7:14.04;1:9:12.25;1:10:1.18;1:12:6.21",
        "pkb": "1:6:-2.98;1:7:-3.56;1:8:-8.56;1:9:-3.98",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Ribosyl-Base",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Ribosyl-Base",
            "MetaCyc: D-Ribosyl-Base"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O4R",
        "id": "cpd26828",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Ribosyl-Base",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.83;1:7:12.78;1:8:14.08",
        "pkb": "1:6:-2.98;1:7:-3.65;1:8:-3.63;1:9:-4.15",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-talose; iditol",
            "BrachyCyc: D-TALOSE",
            "MetaCyc: Alpha-D-Talose; D-TALOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.28,
        "deltagerr": 1.54,
        "formula": "C6H12O6",
        "id": "cpd26829",
        "inchikey": "WQZGKKKJIJFFOK-URLGYRAOSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "alpha-D-talose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-xylonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-xylonate",
            "MetaCyc: D-XYLONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.05,
        "deltagerr": 0.29,
        "formula": "C5H9O6",
        "id": "cpd26830",
        "inchikey": "QXKAIJAYHKCRRA-FLRLBIABSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "D-xylonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.82;1:7:13.71;1:8:14.84;1:9:12.77;1:10:3.39",
        "pkb": "1:6:-2.97;1:7:-3.53;1:8:-3.72;1:9:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Xylose",
        "abstract_compound": null,
        "aliases": [
            "Name: linear D-xylose",
            "AraCyc: D-Xylose",
            "BiGG: xyl__D",
            "CornCyc: D-Xylose",
            "EcoCyc: D-Xylose",
            "MetaCyc: CPD-15377; D-Xylose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.92,
        "deltagerr": 0.39,
        "formula": "C5H10O5",
        "id": "cpd26831",
        "inchikey": "PYMYPHUHKUWMLA-VPENINKCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "D-Xylose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.79;1:8:12.34;1:9:13.42;1:10:14.67",
        "pkb": "1:6:-7.63;1:7:-2.97;1:8:-3.89;1:9:-3.52;1:10:-3.68",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylmuramoyl-L-alanyl-D-glutamyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",
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        "aliases": [
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        "abbreviation": "D-fructofuranosyl-2-1-D-glucopyranosides",
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        "abbreviation": "D-fructofuranosyl-26-D-glucopyranosides",
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        "abbreviation": "D-galacturonate-rhamnogalacturonan",
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        "aliases": [
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            "MetaCyc: D-galacturonate-rhamnogalacturonan"
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        "abbreviation": "D-glucose-6-phosphate",
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            "AraCyc: D-glucose-6-phosphate",
            "BiGG: g6p",
            "BrachyCyc: D-glucose-6-phosphate",
            "KEGG: C00092",
            "MetaCyc: D-glucopyranose-6-phosphate; D-glucose-6-phosphate; Glucose-6-phosphate"
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        "linked_compound": "cpd00079",
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        "name": "D-glucose-6-phosphate",
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        "abbreviation": "D-myo-inositol-pentakisphosphates",
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        "aliases": [
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            "AraCyc: D-myo-inositol-pentakisphosphates",
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            "ChlamyCyc: D-myo-inositol-pentakisphosphates",
            "CornCyc: D-myo-inositol-pentakisphosphates",
            "MetaCyc: D-myo-inositol-pentakisphosphates"
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        "name": "D-myo-inositol-pentakisphosphates",
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        "abbreviation": "d1-piperidine-2,6-dicarboxylate",
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        "aliases": [
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        "name": "d1-piperidine-2,6-dicarboxylate",
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        "source": "Primary Database"
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        "abbreviation": "D2-ENOYL-COA",
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            "CornCyc: D2-ENOYL-COA",
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        "abbreviation": "2,6-Diaminopyridine",
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        "aliases": [
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        "smiles": "Nc1cccc(N)[nH+]1",
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        "abbreviation": "DEACETYL-CITRATE-LYASE",
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        "abbreviation": "all-trans decaprenyl phosphate",
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        "name": "all-trans decaprenyl phosphate",
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        "abbreviation": "decoyinine",
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            "MetaCyc: DEOXY-RIBOSE-5P",
            "RiceCyc: DEOXY-RIBOSE-5P",
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        "abbreviation": "DICARBOXYLIC-ACID-MONOAMIDES",
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        "abbreviation": "13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'),O(6'')-diacetate",
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.60;1:13:14.79;1:14:13.91",
        "pkb": "1:13:-2.98;1:14:-3.24;1:15:-7.41;1:17:-4.31",
        "smiles": "CC1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMAIII",
        "abstract_compound": null,
        "aliases": [
            "Name: DMAIII; Dimethylarsinous acid; dimethylarsinous acid",
            "KEGG: C20300",
            "MetaCyc: DIMETHYLARSINOUS-ACID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H7AsO",
        "id": "cpd26866",
        "inchikey": "VDEGQTCMQUFPFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "DMAIII",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.64",
        "pkb": "1:4:-3.83",
        "smiles": "C[As](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethylsuberimidate",
        "abstract_compound": null,
        "aliases": [
            "Name: dimethylsuberimidate",
            "EcoCyc: DIMETHYLSUBERIMIDATE",
            "MetaCyc: DIMETHYLSUBERIMIDATE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -56.88,
        "deltagerr": 2.39,
        "formula": "C10H21N2O2",
        "id": "cpd26867",
        "inchikey": "FRTGEIHSCHXMTI-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "dimethylsuberimidate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:11:7.09;1:12:6.65",
        "smiles": "COC(=N)CCCCCCC(=[NH2+])OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimyristoylphosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: dimyristoylphosphatidylcholine",
            "MetaCyc: DIMYRISTOYLPHOSPHATIDYLCHOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -291.01,
        "deltagerr": 3.32,
        "formula": "C36H72NO8P",
        "id": "cpd26868",
        "inchikey": "CITHEXJVPOWHKC-UUWRZZSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.0,
        "name": "dimyristoylphosphatidylcholine",
        "notes": [
            "GC"
        ],
        "pka": "1:41:1.86",
        "pkb": "1:38:-6.74;1:39:-7.35",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIOH-ISOVALERATE",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: DIOH-ISOVALERATE",
            "BrachyCyc: DIOH-ISOVALERATE",
            "ChlamyCyc: DIOH-ISOVALERATE",
            "CornCyc: DIOH-ISOVALERATE",
            "MetaCyc: DIOH-ISOVALERATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.32,
        "deltagerr": 0.38,
        "formula": "C5H9O4",
        "id": "cpd26869",
        "inchikey": "JTEYKUFKXGDTEU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "DIOH-ISOVALERATE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.14;1:8:3.80;1:9:15.19",
        "pkb": "1:6:-4.27;1:9:-3.21",
        "smiles": "CC(C)(O)C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-OH-2-oxindole-3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-OH-2-oxindole-3-acetate; 3-hydroxy-2-oxindole-3-acetate; 3-hydroxy-2-oxo-(indol-3-yl)acetate; 3-hydroxy-2-oxo-indole-3-acetate; DiOxIAA; dioxindole-3-acetate; dioxindole-3-acetic acid",
            "MetaCyc: DIOXINDOLE-3-ACETATE",
            "PlantCyc: DIOXINDOLE-3-ACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -47.15,
        "deltagerr": 1.55,
        "formula": "C10H8NO4",
        "id": "cpd26870",
        "inchikey": "MHLHEINWUCSPTL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.0,
        "name": "3-OH-2-oxindole-3-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.81;1:13:3.80;1:15:11.68",
        "pkb": "1:14:-9.47;1:15:-4.27",
        "smiles": "O=C([O-])CC1(O)C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIPEPTIDES",
        "abstract_compound": null,
        "aliases": [
            "Name: DIPEPTIDES",
            "AraCyc: DIPEPTIDES",
            "CornCyc: DIPEPTIDES",
            "EcoCyc: DIPEPTIDES",
            "MetaCyc: DIPEPTIDES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd26871",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DIPEPTIDES",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.49;1:8:3.44",
        "pkb": "1:5:9.83;1:7:-2.99",
        "smiles": "*C([NH3+])C(=O)NC(*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH",
        "abstract_compound": null,
        "aliases": [
            "Name: DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH",
            "AraCyc: DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH",
            "ChlamyCyc: DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH",
            "CornCyc: DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH",
            "MetaCyc: DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH",
            "PlantCyc: DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1390.44,
        "deltagerr": 2.32,
        "formula": "C6H8O24P6",
        "id": "cpd26872",
        "inchikey": "DKLABXZLIOMPIM-UOTPTPDRSA-D",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 660.0,
        "name": "DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:0.68;1:10:6.55;1:11:1.49;1:12:5.74;1:15:1.05;1:16:5.30;1:18:0.23;1:19:6.11",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIPHTHAMIDE",
        "abstract_compound": null,
        "aliases": [
            "Name: DIPHTHAMIDE",
            "AraCyc: DIPHTHAMIDE",
            "CornCyc: DIPHTHAMIDE",
            "MaizeCyc: DIPHTHAMIDE",
            "MetaCyc: DIPHTHAMIDE",
            "PlantCyc: DIPHTHAMIDE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H23N5O2R2",
        "id": "cpd26873",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DIPHTHAMIDE",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.68;1:15:15.12;1:16:12.66",
        "pkb": "1:14:7.10;1:17:5.74;1:19:-7.63;1:20:-4.43",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c(CC[C@@H](C(N)=O)[N+](C)(C)C)n1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DIPHTINE",
        "abstract_compound": null,
        "aliases": [
            "Name: DIPHTINE",
            "AraCyc: DIPHTINE",
            "CornCyc: DIPHTINE",
            "MaizeCyc: DIPHTINE",
            "MetaCyc: DIPHTINE",
            "PlantCyc: DIPHTINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H21N4O3R2",
        "id": "cpd26874",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DIPHTINE",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.68;1:15:12.67;1:20:2.83",
        "pkb": "1:14:7.10;1:16:5.74;1:18:-7.63",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c(CC[C@@H](C(=O)[O-])[N+](C)(C)C)n1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1'-oxybispropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-oxybispropane; 1-propoxypropane; 4-oxaheptane; Di-n-propyl ether; di-N-propylether; dipropyl ether; dipropyl oxide; dipropylether; ether, di-n-propyl-; n-propyl ether; propane, 1,1'-oxybis-; propyl ether",
            "MetaCyc: DIPROPYLETHER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.76,
        "deltagerr": 0.57,
        "formula": "C6H14O",
        "id": "cpd26875",
        "inchikey": "POLCUAVZOMRGSN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.0,
        "name": "1,1'-oxybispropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.12",
        "smiles": "CCCOCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-{2-[4-(2-carboxy-ethyl)-3-carboxymethyl-5H-pyrrol-2-ylmethyl]-4-carboxymethyl-5-methyl-2H-pyrrol-3-yl}-propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-{2-[4-(2-carboxy-ethyl)-3-carboxymethyl-5H-pyrrol-2-ylmethyl]-4-carboxymethyl-5-methyl-2H-pyrrol-3-yl}-propionate; dipyrromethane; dipyrromethane cofactor",
            "AraCyc: DIPYRROMETHANE",
            "EcoCyc: DIPYRROMETHANE",
            "MetaCyc: DIPYRROMETHANE",
            "PlantCyc: DIPYRROMETHANE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -69.94,
        "deltagerr": 3.1,
        "formula": "C20H20N2O8",
        "id": "cpd26876",
        "inchikey": "PIVMSLFNTMAVDI-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "3-{2-[4-(2-carboxy-ethyl)-3-carboxymethyl-5H-pyrrol-2-ylmethyl]-4-carboxymethyl-5-methyl-2H-pyrrol-3-yl}-propionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.06;1:16:13.40;1:24:3.36;1:26:4.20;1:28:2.60;1:30:4.64",
        "pkb": "1:21:6.63;1:22:5.76",
        "smiles": "CC1=NC(CC2=NCC(CCC(=O)[O-])=C2CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-dithio-bis(2-nitrobenzoic acid)",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-dithio-bis(2-nitrobenzoic acid); 5,5'-dithio-bis(2-nitrobenzoic acid); 5,5'-dithio-bis-2-nitrobenzoate; 5-(3-carboxy-4-nitro-phenyl)disulfanyl-2-nitro-benzoic acid; DTNB; dithionitrobenzoate; dithionitrobenzoic acid",
            "AraCyc: DITHIO-NITROBENZOATE",
            "CornCyc: DITHIO-NITROBENZOATE",
            "EcoCyc: DITHIO-NITROBENZOATE",
            "MetaCyc: DITHIO-NITROBENZOATE",
            "PlantCyc: DITHIO-NITROBENZOATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H6N2O8S2",
        "id": "cpd26877",
        "inchikey": "KIUMMUBSPKGMOY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.0,
        "name": "5'-dithio-bis(2-nitrobenzoic acid)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:0.69;1:20:1.29",
        "pkb": "",
        "smiles": "O=C([O-])c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)[O-])c2)ccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diumycin",
        "abstract_compound": null,
        "aliases": [
            "Name: diumycin",
            "MetaCyc: DIUMYCIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26878",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "diumycin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,L-5-fluorotryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-5-fluorotryptophan",
            "EcoCyc: DL-5-FLUOROTRYPTOPHAN",
            "MetaCyc: DL-5-FLUOROTRYPTOPHAN",
            "PlantCyc: DL-5-FLUOROTRYPTOPHAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.25,
        "deltagerr": 1.44,
        "formula": "C11H11FN2O2",
        "id": "cpd26879",
        "inchikey": "INPQIVHQSQUEAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "D,L-5-fluorotryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.23;1:15:2.12",
        "pkb": "1:13:9.40",
        "smiles": "[NH3+]C(Cc1c[nH]c2ccc(F)cc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-5-methylhydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: DL-5-methylhydantoin",
            "MetaCyc: DL-5-METHYLHYDANTOIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.45,
        "deltagerr": 0.89,
        "formula": "C4H6N2O2",
        "id": "cpd26880",
        "inchikey": "VMAQYKGITHDWKL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.0,
        "name": "DL-5-methylhydantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.35;1:5:19.67;1:6:8.94",
        "pkb": "1:8:-8.52",
        "smiles": "CC1NC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,L-6-fluorotryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-6-fluorotryptophan",
            "MetaCyc: DL-6-FLUOROTRYPTOPHAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.25,
        "deltagerr": 1.44,
        "formula": "C11H11FN2O2",
        "id": "cpd26881",
        "inchikey": "YMEXGEAJNZRQEH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "D,L-6-fluorotryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.74;1:16:2.13",
        "pkb": "1:13:9.40",
        "smiles": "[NH3+]C(Cc1c[nH]c2cc(F)ccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D,L-6-methyltryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L-6-methyltryptophan",
            "MetaCyc: DL-6-METHYLTRYPTOPHAN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.99,
        "deltagerr": 1.15,
        "formula": "C12H14N2O2",
        "id": "cpd26882",
        "inchikey": "GDMRVYIFGPMUCG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.0,
        "name": "D,L-6-methyltryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.36;1:16:2.61",
        "pkb": "1:13:9.40",
        "smiles": "Cc1ccc2c(CC([NH3+])C(=O)[O-])c[nH]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-CARNITINE",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: DL-CARNITINE",
            "RiceCyc: DL-CARNITINE",
            "SorghumCyc: DL-CARNITINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -65.83,
        "deltagerr": 1.98,
        "formula": "C7H15NO3",
        "id": "cpd26883",
        "inchikey": "PHIQHXFUZVPYII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.0,
        "name": "DL-CARNITINE",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.52;1:11:4.20",
        "pkb": "1:9:-3.57",
        "smiles": "C[N+](C)(C)CC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-46-Diamino-5-Formamidopyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-46-Diamino-5-Formamidopyrimidine",
            "MetaCyc: DNA-46-Diamino-5-Formamidopyrimidine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N5O10P2R2",
        "id": "cpd26884",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-46-Diamino-5-Formamidopyrimidine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.24;1:15:13.56;1:17:0.87;1:22:1.55",
        "pkb": "1:12:7.51;1:13:3.01;1:16:-6.92;1:24:-4.14",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](Nc2nc[nH+]c(N)c2NC=O)C[C@@H]1OP(=O)([O-])O*",
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    },
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        "abbreviation": "DNA-6-Methyl-Amino-Purines",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Containing-N6-Methyladenine",
            "EcoCyc: DNA-6-Methyl-Amino-Purines",
            "MetaCyc: DNA-6-Methyl-Amino-Purines; DNA-Containing-N6-Methyladenine"
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        "deltagerr": 10000000.0,
        "formula": "C11H13N5O9P2R2",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-6-Methyl-Amino-Purines",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.61;1:17:2.39;1:22:2.04",
        "pkb": "1:12:-5.76;1:13:4.80;1:14:-7.86;1:15:-1.06;1:24:-4.98",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
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        "abbreviation": "DNA-6-O-Methyl-Guanines",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-6-O-Methyl-Guanines",
            "BrachyCyc: DNA-6-O-Methyl-Guanines",
            "ChlamyCyc: DNA-6-O-Methyl-Guanines",
            "EcoCyc: DNA-6-O-Methyl-Guanines",
            "MetaCyc: DNA-6-O-Methyl-Guanines"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd26886",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-6-O-Methyl-Guanines",
        "notes": [
            "GC"
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        "pka": "1:12:16.22;1:18:3.00;1:22:2.40",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Adenines",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Adenines; DNA-With-GO-A-Mismatch",
            "EcoCyc: DNA-Adenines",
            "MetaCyc: DNA-Adenines; DNA-With-GO-A-Mismatch"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O9P2R2",
        "id": "cpd26887",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Adenines",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.54;1:17:2.39;1:21:2.03",
        "pkb": "1:11:-6.37;1:12:4.95;1:13:-7.78;1:14:-1.02;1:23:-4.98",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Adjacent-Pyrimidines",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Adjacent-Pyrimidines",
            "AraCyc: DNA-Adjacent-Pyrimidines",
            "BrachyCyc: DNA-Adjacent-Pyrimidines",
            "ChlamyCyc: DNA-Adjacent-Pyrimidines",
            "CornCyc: DNA-Adjacent-Pyrimidines",
            "MetaCyc: DNA-Adjacent-Pyrimidines"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": "C18H18N4O18P3R4",
        "id": "cpd26888",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Adjacent-Pyrimidines",
        "notes": [
            "GC"
        ],
        "pka": "1:19:10.16;1:20:9.56;1:27:3.04;1:32:2.48;1:33:1.75",
        "pkb": "1:23:-4.89;1:37:-3.90;1:38:-4.39",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(*)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(*)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Cleaved-Recognition-Site",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Cleaved-Recognition-Site",
            "EcoCyc: DNA-Cleaved-Recognition-Site",
            "MetaCyc: DNA-Cleaved-Recognition-Site"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Cleaved-Recognition-Site",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Combined-With-Exogenous-DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Combined-With-Exogenous-DNA",
            "ChlamyCyc: DNA-Combined-With-Exogenous-DNA",
            "EcoCyc: DNA-Combined-With-Exogenous-DNA",
            "MaizeCyc: DNA-Combined-With-Exogenous-DNA",
            "MetaCyc: DNA-Combined-With-Exogenous-DNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26890",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Combined-With-Exogenous-DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Cyclobuta-Dipyrimidines",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: DNA-Cyclobuta-Dipyrimidines",
            "BrachyCyc: DNA-Cyclobuta-Dipyrimidines",
            "ChlamyCyc: DNA-Cyclobuta-Dipyrimidines",
            "CornCyc: DNA-Cyclobuta-Dipyrimidines",
            "MetaCyc: DNA-Cyclobuta-Dipyrimidines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N4O9R4",
        "id": "cpd26891",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Cyclobuta-Dipyrimidines",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.04;1:22:11.71",
        "pkb": "1:23:1.43;1:25:-4.13;1:26:-3.74;1:27:-4.48;1:28:-4.90;1:29:-2.99",
        "smiles": "*OC[C@H]1O[C@H](N2CNC(=O)C3(C)C2C2(C)C(=O)NC(=O)N([C@@H]4C[C@H](O*)[C@@H](CO*)O4)C32)C[C@@H]1O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Cytosines",
        "abstract_compound": null,
        "aliases": [
            "Name: Cytidine-In-Single-Stranded-DNAs; DNA-Containing-Cytosine; DNA-Cytidines; DNA-Cytosines",
            "AraCyc: DNA-Cytosines",
            "BrachyCyc: DNA-Cytosines",
            "ChlamyCyc: DNA-Cytosines",
            "CornCyc: DNA-Cytosines",
            "MetaCyc: Cytidine-In-Single-Stranded-DNAs; DNA-Containing-Cytosine; DNA-Cytidines; DNA-Cytosines"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N3O10P2R2",
        "id": "cpd26892",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Cytosines",
        "notes": [
            "GC"
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        "pka": "1:10:19.22;1:15:2.93;1:19:2.35",
        "pkb": "1:11:3.89;1:21:-4.76",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Guanines",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Guanines",
            "BrachyCyc: DNA-Guanines",
            "ChlamyCyc: DNA-Guanines",
            "EcoCyc: DNA-Guanines",
            "MetaCyc: DNA-Guanines"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O10P2R2",
        "id": "cpd26893",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Guanines",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.16;1:18:3.01;1:22:2.41",
        "pkb": "1:11:-4.70;1:12:-3.00;1:13:0.47;1:24:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Holder",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Holder",
            "AraCyc: DNA-Holder",
            "CornCyc: DNA-Holder",
            "EcoCyc: DNA-Holder",
            "MetaCyc: DNA-Holder",
            "PoplarCyc: DNA-Holder"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "mass": 10000000.0,
        "name": "DNA-Holder",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Hydroxymethyl-cytosines",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Hydroxymethyl-cytosines",
            "MetaCyc: DNA-Hydroxymethyl-cytosines"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O11P2R2",
        "id": "cpd26895",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Hydroxymethyl-cytosines",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.21;1:14:14.98;1:17:2.90;1:21:2.34",
        "pkb": "1:12:3.66;1:14:-2.81;1:23:-4.76",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(CO)c(N)nc2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-N",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-N",
            "AraCyc: DNA-N",
            "BrachyCyc: DNA-N",
            "ChlamyCyc: DNA-N",
            "CornCyc: DNA-N",
            "MetaCyc: DNA-N"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O14P3R4",
        "id": "cpd26896",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-N",
        "notes": [
            "GC"
        ],
        "pka": "1:11:3.04;1:16:2.48;1:17:1.75",
        "pkb": "1:19:-3.83;1:20:-4.43",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](*)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-N4-Methylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-N4-Methylcytosine",
            "BrachyCyc: DNA-N4-Methylcytosine",
            "MaizeCyc: DNA-N4-Methylcytosine",
            "MetaCyc: DNA-N4-Methylcytosine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N3O10P2R2",
        "id": "cpd26897",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-N4-Methylcytosine",
        "notes": [
            "GC"
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        "pka": "1:11:19.10;1:16:2.92;1:20:2.35",
        "pkb": "1:12:3.80;1:22:-4.76",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(NC)nc2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Segment-Placeholder",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Segment-Placeholder",
            "EcoCyc: DNA-Segment-Placeholder",
            "MetaCyc: DNA-Segment-Placeholder"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26898",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Segment-Placeholder",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-Segment-in-Reverse-Orientations",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-Segment-in-Reverse-Orientations",
            "EcoCyc: DNA-Segment-in-Reverse-Orientations",
            "MetaCyc: DNA-Segment-in-Reverse-Orientations"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26899",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-Segment-in-Reverse-Orientations",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-With-Cyclobutane-Pyrimidine-Dimers",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-With-Cyclobutane-Pyrimidine-Dimers",
            "MetaCyc: DNA-With-Cyclobutane-Pyrimidine-Dimers"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "DNA-With-Cyclobutane-Pyrimidine-Dimers",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-With-G-A-Mismatch",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: DNA-With-G-A-Mismatch",
            "MetaCyc: DNA-With-G-A-Mismatch"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O9P2R2",
        "id": "cpd26901",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-With-G-A-Mismatch",
        "notes": [
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        ],
        "pka": "1:11:18.54;1:17:2.39;1:21:2.03",
        "pkb": "1:11:-6.37;1:12:4.95;1:13:-7.78;1:14:-1.02;1:23:-4.98",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-With-Hypoxanthines",
        "abstract_compound": null,
        "aliases": [
            "Name: DNA-With-Hypoxanthines",
            "MetaCyc: DNA-With-Hypoxanthines"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N4O10P2R2",
        "id": "cpd26902",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-With-Hypoxanthines",
        "notes": [
            "GC"
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        "pka": "1:12:8.93;1:17:3.01;1:21:2.41",
        "pkb": "1:11:-5.67;1:13:0.60;1:23:-4.59",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-With-Mismatched-Adenine",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: DNA-With-Mismatched-Adenine",
            "MetaCyc: DNA-With-Mismatched-Adenine"
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        "charge": 0,
        "comprised_of": null,
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        "mass": 10000000.0,
        "name": "DNA-With-Mismatched-Adenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNA-With-Pyrimidine-Dimers",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: DNA-With-Pyrimidine-Dimers"
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        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N4O21P4R4",
        "id": "cpd26904",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DNA-With-Pyrimidine-Dimers",
        "notes": [
            "GC"
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        "pka": "1:21:11.08;1:22:11.73;1:30:2.87;1:33:3.29;1:36:2.52;1:39:2.10",
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        "abbreviation": "DNA-With-Recognition-Site",
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        "abbreviation": "DNA-directed-RNA-polymerases",
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            "AraCyc: DNA-directed-RNA-polymerases",
            "CornCyc: DNA-directed-RNA-polymerases",
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        "abbreviation": "DNA-with-Alkylated-Adenines",
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            "MaizeCyc: DNA-with-Alkylated-Adenines",
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        "abbreviation": "DNA-with-Holiday-Junctions",
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        "aliases": [
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            "EcoCyc: DNA-with-Holiday-Junctions",
            "MetaCyc: DNA-with-Holiday-Junctions"
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            "ChlamyCyc: DNA-with-Uracils",
            "CornCyc: DNA-with-Uracils",
            "EcoCyc: DNA-with-Uracils",
            "MetaCyc: DNA-with-Uracils; Uracil-In-Single-Stranded-DNAs"
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        "name": "DNA-with-Uracils",
        "notes": [
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        "abbreviation": "DNA-with-mismatch",
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            "MetaCyc: DNA-with-mismatch"
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        "abbreviation": "DOCOSAPENTAENOYL-2-ENOYL-ACP",
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        "abbreviation": "DOCOSAPENTAENOYL-ACP",
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        "abbreviation": "DOH-iso-val",
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        "aliases": [
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        "aliases": [
            "Name: DOLICHOL",
            "AraCyc: DOLICHOL",
            "ChlamyCyc: DOLICHOL",
            "CornCyc: DOLICHOL",
            "MetaCyc: DOLICHOL",
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            "ChlamyCyc: DOLICHOLP",
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            "BrachyCyc: Damaged-DNA",
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26923",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Damaged-DNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Damaged-DNA-Pyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: Damaged-DNA-Pyrimidine",
            "AraCyc: Damaged-DNA-Pyrimidine",
            "BrachyCyc: Damaged-DNA-Pyrimidine",
            "ChlamyCyc: Damaged-DNA-Pyrimidine",
            "CornCyc: Damaged-DNA-Pyrimidine",
            "MetaCyc: Damaged-DNA-Pyrimidine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26924",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Damaged-DNA-Pyrimidine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetylated-Peptidoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: Deacetylated-Peptidoglycan",
            "MetaCyc: Deacetylated-Peptidoglycan"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C92H151N8O25P2R",
        "id": "cpd26925",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deacetylated-Peptidoglycan",
        "notes": [
            "GC"
        ],
        "pka": "1:96:12.08;1:97:13.60;1:112:3.72;1:113:3.24;1:116:2.77;1:118:1.71",
        "pkb": "1:93:11.34;1:94:8.13",
        "smiles": "*C([NH3+])CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]1NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetylated-histones",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Deacetylated-histones",
            "BrachyCyc: Deacetylated-histones",
            "CornCyc: Deacetylated-histones",
            "MaizeCyc: Deacetylated-histones",
            "MetaCyc: Deacetylated-histones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26926",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deacetylated-histones",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deamido-bleomycins",
        "abstract_compound": null,
        "aliases": [
            "Name: Deamido-bleomycins",
            "AraCyc: Deamido-bleomycins",
            "CornCyc: Deamido-bleomycins",
            "MetaCyc: Deamido-bleomycins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26927",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deamido-bleomycins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deaminated-Amine-Donors",
        "abstract_compound": null,
        "aliases": [
            "Name: Deaminated-Amine-Donors",
            "AraCyc: Deaminated-Amine-Donors",
            "CornCyc: Deaminated-Amine-Donors",
            "EcoCyc: Deaminated-Amine-Donors",
            "MetaCyc: Deaminated-Amine-Donors",
            "PlantCyc: Deaminated-Amine-Donors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "OR",
        "id": "cpd26928",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deaminated-Amine-Donors",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-5.74",
        "smiles": "*=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Degraded-Von-Willebrand-Factor",
        "abstract_compound": null,
        "aliases": [
            "Name: Degraded-Von-Willebrand-Factor",
            "MetaCyc: Degraded-Von-Willebrand-Factor"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26929",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Degraded-Von-Willebrand-Factor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delta-11-acyl-CoAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Trans-Delta-11-acyl-CoAs",
            "MetaCyc: Delta-11-acyl-CoAs; Trans-Delta-11-acyl-CoAs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H51N7O17P3RS",
        "id": "cpd26930",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Delta-11-acyl-CoAs",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "*/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delta-GalA-rhamnogalacturonan",
        "abstract_compound": null,
        "aliases": [
            "Name: Delta-GalA-rhamnogalacturonan",
            "MetaCyc: Delta-GalA-rhamnogalacturonan"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6O6R",
        "id": "cpd26931",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Delta-GalA-rhamnogalacturonan",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.44;1:8:12.41;1:9:2.78",
        "pkb": "1:7:-3.45;1:8:-3.92;1:11:-4.29;1:12:-5.38",
        "smiles": "*O[C@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delta-Selinenes",
        "abstract_compound": null,
        "aliases": [
            "Name: Delta-Selinenes",
            "MetaCyc: Delta-Selinenes",
            "PlantCyc: Delta-Selinenes"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.91,
        "deltagerr": 3.64,
        "formula": "C15H24",
        "id": "cpd26932",
        "inchikey": "VEGYMPQCXPVQJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Delta-Selinenes",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2C=C(C(C)C)CCC2(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delta4-hexadecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Delta4-hexadecenoyl-ACPs; a (4Z)-hexadec-4-enoyl-[acp]; a (4Z)-hexadecenoyl-[acp]; a delta4-hexadecenoyl-[acp]; a delta4-hexadecenoyl-[acyl-carrier-protein]",
            "AraCyc: Delta4-hexadecenoyl-ACPs",
            "BrachyCyc: Delta4-hexadecenoyl-ACPs",
            "CornCyc: Delta4-hexadecenoyl-ACPs",
            "MaizeCyc: Delta4-hexadecenoyl-ACPs",
            "MetaCyc: Delta4-hexadecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H48N2O8PRS",
        "id": "cpd26933",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Delta4-hexadecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.87;1:31:15.31;1:33:12.69;1:38:18.58;1:45:1.87",
        "pkb": "1:32:-2.01;1:33:-3.81;1:41:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC/C=C\\CCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delta6-hexadecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Delta6-hexadecenoyl-ACPs; a (6Z)-hexadec-6-enoyl-[acp]; a (6Z)-hexadecenoyl-[acp]; a delta6-hexadecenoyl-[acp]; a delta6-hexadecenoyl-[acyl-carrier-protein]; a sapienoyl-[acp]; a sapienoyl-[acyl-carrier-protein]",
            "AraCyc: Delta6-hexadecenoyl-ACPs",
            "CornCyc: Delta6-hexadecenoyl-ACPs",
            "MetaCyc: Delta6-hexadecenoyl-ACPs",
            "PlantCyc: Delta6-hexadecenoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H48N2O8PRS",
        "id": "cpd26934",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Delta6-hexadecenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.90;1:31:15.32;1:33:12.69;1:38:18.58;1:45:1.87",
        "pkb": "1:32:-2.01;1:33:-3.81;1:41:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC/C=C\\CCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylated-Ubiquinols",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylated-Ubiquinols",
            "MaizeCyc: Demethylated-Ubiquinols",
            "MetaCyc: Demethylated-Ubiquinols",
            "PoplarCyc: Demethylated-Ubiquinols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H17O4R",
        "id": "cpd26935",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Demethylated-Ubiquinols",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.48;1:15:9.96;1:16:11.51",
        "pkb": "1:14:-5.97;1:15:-4.78;1:16:-5.13;1:17:-4.96",
        "smiles": "*C/C(C)=C/Cc1c(C)c(O)c(O)c(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylated-methyl-acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylated-methyl-acceptors",
            "AraCyc: Demethylated-methyl-acceptors",
            "BrachyCyc: Demethylated-methyl-acceptors",
            "ChlamyCyc: Demethylated-methyl-acceptors",
            "CornCyc: Demethylated-methyl-acceptors",
            "MetaCyc: Demethylated-methyl-acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HR",
        "id": "cpd26936",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Demethylated-methyl-acceptors",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylmenaquinols",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylmenaquinols",
            "MetaCyc: Demethylmenaquinols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15O2R",
        "id": "cpd26937",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Demethylmenaquinols",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.02;1:17:9.16",
        "pkb": "1:16:-6.01;1:17:-6.05",
        "smiles": "*C/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Demethylmenaquinones",
        "abstract_compound": null,
        "aliases": [
            "Name: Demethylmenaquinones",
            "CornCyc: Demethylmenaquinones",
            "MetaCyc: Demethylmenaquinones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13O2R",
        "id": "cpd26938",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Demethylmenaquinones",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-7.17;1:17:-9.12",
        "smiles": "*C/C(C)=C/CC1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxy-Ribonucleoside-Diphosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxy-Ribonucleoside-Diphosphates",
            "AraCyc: Deoxy-Ribonucleoside-Diphosphates",
            "BrachyCyc: Deoxy-Ribonucleoside-Diphosphates",
            "ChlamyCyc: Deoxy-Ribonucleoside-Diphosphates",
            "CornCyc: Deoxy-Ribonucleoside-Diphosphates",
            "MetaCyc: Deoxy-Ribonucleoside-Diphosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O9P2R",
        "id": "cpd26939",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deoxy-Ribonucleoside-Diphosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.07;1:8:1.77;1:9:7.42;1:11:3.21",
        "pkb": "1:6:-3.20;1:12:-4.13",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxy-Ribonucleoside-Monophosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxy-Ribonucleoside-Monophosphates",
            "EcoCyc: Deoxy-Ribonucleoside-Monophosphates",
            "MetaCyc: Deoxy-Ribonucleoside-Monophosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O6PR",
        "id": "cpd26940",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deoxy-Ribonucleoside-Monophosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.07;1:7:1.24;1:9:6.27",
        "pkb": "1:6:-3.20;1:10:-4.13",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxy-Ribonucleoside-Triphosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxy-Ribonucleoside-Triphosphates",
            "AraCyc: Deoxy-Ribonucleoside-Triphosphates",
            "BrachyCyc: Deoxy-Ribonucleoside-Triphosphates",
            "ChlamyCyc: Deoxy-Ribonucleoside-Triphosphates",
            "CornCyc: Deoxy-Ribonucleoside-Triphosphates",
            "MetaCyc: Deoxy-Ribonucleoside-Triphosphates"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O12P3R",
        "id": "cpd26941",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deoxy-Ribonucleoside-Triphosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.07;1:8:2.53;1:9:7.42;1:11:3.30;1:13:0.90",
        "pkb": "1:6:-3.20;1:14:-4.13",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxy-Ribonucleosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxy-Ribonucleosides",
            "EcoCyc: Deoxy-Ribonucleosides",
            "MetaCyc: Deoxy-Ribonucleosides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O3R",
        "id": "cpd26942",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deoxy-Ribonucleosides",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.81;1:7:13.96",
        "pkb": "1:6:-2.98;1:7:-3.20;1:8:-4.13",
        "smiles": "*[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxynucleotides",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Deoxynucleotides",
            "BrachyCyc: Deoxynucleotides",
            "ChlamyCyc: Deoxynucleotides",
            "CornCyc: Deoxynucleotides",
            "MetaCyc: Deoxynucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9O3R",
        "id": "cpd26943",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Deoxynucleotides",
        "notes": [
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        "source": "Primary Database"
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        "source": "Primary Database"
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        "abbreviation": "Dep-HMG-CoA-reductase-NADPH-kinases",
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        "formula": null,
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        "source": "Primary Database"
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        "source": "Primary Database"
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            "ChlamyCyc: Dermatan-NAcGal-4-sulfates",
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        "formula": "C8H12NO9R2S",
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        "name": "Dermatan-NAcGal-4-sulfates",
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        "formula": "C8H11NO12R2S2",
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        "name": "Dermatan-NAcGal-46-disulfates",
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            "MetaCyc: Dermatan-NacGal"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13NO6R2",
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        "name": "Dermatan-NacGal",
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        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O*)[C@H]1NC(C)=O",
        "source": "Primary Database"
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        "abbreviation": "Dermatan-Sulfate",
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            "MaizeCyc: Dermatan-Sulfate",
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        "deltag": 10000000.0,
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        "formula": "C28H37N2O32R2S3",
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        "smiles": "*O[C@@H]1[C@H](C(=O)[O-])O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC3[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]4[C@@H](NC(C)=O)[C@H](O*)O[C@H](CO)[C@@H]4OS(=O)(=O)[O-])O[C@H]3C(=O)[O-])O[C@H](CO)[C@@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1O",
        "source": "Primary Database"
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        "abbreviation": "Dermatan-sulfate-L-IdoA2S",
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        "comprised_of": null,
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        "smiles": "*O[C@H]1[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O*)O[C@H]1C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "Dermatan-sulfate-disaccharides",
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            "MaizeCyc: Dermatan-sulfate-disaccharides",
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        "charge": -3,
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        "linked_compound": null,
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        "name": "Dermatan-sulfate-disaccharides",
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        "abbreviation": "Desaturated-Thalian-diols",
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        "aliases": [
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            "MetaCyc: Desaturated-Thalian-diols",
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        "name": "Desaturated-Thalian-diols",
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        "smiles": "*C1C2=C(C(*)C(*)[C@]2(C)[C@H](C)/C=C\\C=C(/C)CCC=C(C)C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2C1*",
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        "abbreviation": "Detyrosinated-alpha--tubulins",
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            "BrachyCyc: Detyrosinated-alpha--tubulins",
            "ChlamyCyc: Detyrosinated-alpha--tubulins",
            "MaizeCyc: Detyrosinated-alpha--tubulins",
            "MetaCyc: Detyrosinated-alpha--tubulins",
            "RiceCyc: Detyrosinated-alpha--tubulins"
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        "formula": null,
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        "name": "Detyrosinated-alpha--tubulins",
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        "source": "Primary Database"
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        "abbreviation": "Dextran-Fragments",
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        "name": "Dextran-Fragments",
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        "abbreviation": "Di-Rhamnolipids",
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        "name": "Di-Rhamnolipids",
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        "smiles": "*C[C@H](CC(=O)[O-])OC(=O)C[C@@H](C*)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
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        "abbreviation": "Di-trans-poly-cis-polyprenyl-PP",
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            "MetaCyc: Di-trans-poly-cis-polyprenyl-PP",
            "PlantCyc: Di-trans-poly-cis-polyprenyl-PP",
            "PoplarCyc: Di-trans-poly-cis-polyprenyl-PP"
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        "name": "Di-trans-poly-cis-polyprenyl-PP",
        "notes": null,
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        "source": "Primary Database"
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        "abbreviation": "Diacylglycerides",
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            "AraCyc: Diacylglycerides",
            "BrachyCyc: Diacylglycerides",
            "ChlamyCyc: Diacylglycerides",
            "CornCyc: Diacylglycerides",
            "MetaCyc: Diacylglycerides"
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        "charge": 0,
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        "mass": 10000000.0,
        "name": "Diacylglycerides",
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        "smiles": "*OCC(CO*)O*",
        "source": "Primary Database"
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        "abbreviation": "Diacylglycerol-NNN-trimethylhomoserines",
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        "mass": 10000000.0,
        "name": "Diacylglycerol-NNN-trimethylhomoserines",
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        "abbreviation": "Diacylglycerol-Prolipoproteins",
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            "EcoCyc: Diacylglycerol-Prolipoproteins",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Diacylglycerol-Prolipoproteins",
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        "abbreviation": "Diacylglycerolhomoserines",
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        "mass": 10000000.0,
        "name": "Diacylglycerolhomoserines",
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        "abbreviation": "Dialkyl-phosphates",
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            "MetaCyc: Dialkyl-phosphates"
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        "formula": "O4PR2",
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        "mass": 10000000.0,
        "name": "Dialkyl-phosphates",
        "notes": [
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        "smiles": "*OP(=O)([O-])O*",
        "source": "Primary Database"
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        "abbreviation": "Diamines",
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        "aliases": [
            "Name: Diamines",
            "BrachyCyc: Diamines",
            "MetaCyc: Diamines"
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        "mass": 10000000.0,
        "name": "Diamines",
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    },
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        "abbreviation": "Dietary-retinyl-esters",
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        "aliases": [
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            "AraCyc: Dietary-retinyl-esters",
            "CornCyc: Dietary-retinyl-esters",
            "MetaCyc: Dietary-retinyl-esters"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H29O2R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dietary-retinyl-esters",
        "notes": [
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        "pkb": "1:22:-5.26",
        "smiles": "*C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydro-Lipoyl-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydro-Lipoyl-Proteins",
            "AraCyc: Dihydro-Lipoyl-Proteins",
            "BrachyCyc: Dihydro-Lipoyl-Proteins",
            "CornCyc: Dihydro-Lipoyl-Proteins",
            "EcoCyc: Dihydro-Lipoyl-Proteins",
            "MetaCyc: Dihydro-Lipoyl-Proteins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H27N2O2R2S2",
        "id": "cpd26965",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dihydro-Lipoyl-Proteins",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.47;1:19:10.45;1:20:9.82",
        "pkb": "1:15:7.63;1:17:-7.60;1:18:-1.08",
        "smiles": "*[NH2+][C@@H](CCCCNC(=O)CCCC[C@@H](S)CCS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrocarveols",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrocarveols",
            "MetaCyc: Dihydrocarveols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 164.48,
        "deltagerr": 1.75,
        "formula": "C10H18O",
        "id": "cpd26966",
        "inchikey": "KRCZYMFUWVJCLI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.0,
        "name": "Dihydrocarveols",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.99",
        "pkb": "1:11:-1.05",
        "smiles": "C=C(C)C1CCC(C)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrocarvones",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrocarvones",
            "MetaCyc: Dihydrocarvones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 148.95,
        "deltagerr": 1.78,
        "formula": "C10H16O",
        "id": "cpd26967",
        "inchikey": "AZOCECCLWFDTAP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Dihydrocarvones",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.42",
        "smiles": "C=C(C)C1CCC(C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroflavonols",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroflavonols",
            "AraCyc: Dihydroflavonols",
            "BrachyCyc: Dihydroflavonols",
            "CornCyc: Dihydroflavonols",
            "MaizeCyc: Dihydroflavonols",
            "MetaCyc: Dihydroflavonols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H3O3R9",
        "id": "cpd26968",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dihydroflavonols",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.23",
        "pkb": "1:16:-8.21;1:17:-4.01;1:18:-4.92",
        "smiles": "*c1c(*)c(*)c(C2Oc3c(*)c(*)c(*)c(*)c3C(=O)C2O)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrofurano-Derivatives",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydrofurano-Derivatives",
            "MetaCyc: Dihydrofurano-Derivatives"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -169.29,
        "deltagerr": 2.74,
        "formula": "C21H22O7",
        "id": "cpd26969",
        "inchikey": "FUIDCBUVLDEBJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dihydrofurano-Derivatives",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:9.93;1:23:8.57;1:24:7.58;1:26:15.39",
        "pkb": "1:22:-5.69;1:23:-5.82;1:24:-6.42;1:25:-8.37;1:26:-2.63;1:27:-4.73;1:28:-5.48",
        "smiles": "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CCC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydroquercetins",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Dihydroquercetins",
            "BrachyCyc: Dihydroquercetins",
            "CornCyc: Dihydroquercetins",
            "MaizeCyc: Dihydroquercetins",
            "MetaCyc: Dihydroquercetins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -136.32,
        "deltagerr": 3.15,
        "formula": "C15H12O7",
        "id": "cpd26970",
        "inchikey": "CXQWRCVTCMQVQX-MLCCFXAWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "Dihydroquercetins",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:7.74;1:17:12.16;1:18:9.61;1:19:9.00;1:21:12.85",
        "pkb": "1:16:-6.39;1:17:-6.29;1:18:-6.30;1:19:-5.08;1:20:-8.43;1:21:-4.04;1:22:-4.97",
        "smiles": "O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dinucleotide-Nucleic-Acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Dinucleotide-Nucleic-Acid",
            "AraCyc: Dinucleotide-Nucleic-Acid",
            "CornCyc: Dinucleotide-Nucleic-Acid",
            "MetaCyc: Dinucleotide-Nucleic-Acid"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12O8PR6",
        "id": "cpd26971",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dinucleotide-Nucleic-Acid",
        "notes": [
            "GC"
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        "pka": "1:13:1.86",
        "pkb": "1:11:-4.81;1:12:-4.37;1:15:-3.58;1:16:-4.01",
        "smiles": "*OC[C@H]1O[C@@H](*)[C@H](*)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](*)[C@@H]1O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dioxindole-3-Acetyl-3-O-hexoses",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Dioxindole-3-Acetyl-3-O-hexoses",
            "PlantCyc: Dioxindole-3-Acetyl-3-O-hexoses"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -279.25,
        "deltagerr": 2.21,
        "formula": "C16H18NO9",
        "id": "cpd26972",
        "inchikey": "DNQQEEOKVVSMQI-KWOMKUEJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0,
        "name": "Dioxindole-3-Acetyl-3-O-hexoses",
        "notes": [
            "GC"
        ],
        "pka": "1:17:11.82;1:18:15.03;1:20:3.78;1:21:13.23;1:22:14.42;1:23:12.41",
        "pkb": "1:18:-2.98;1:21:-3.65;1:22:-3.68;1:23:-3.95;1:25:-4.39",
        "smiles": "O=C([O-])CC1(O[C@@H]2OC(CO)C(O)C(O)C2O)C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dipeptides-With-Asp-At-N-Terminal",
        "abstract_compound": null,
        "aliases": [
            "Name: Dipeptides-With-Asp-At-N-Terminal",
            "EcoCyc: Dipeptides-With-Asp-At-N-Terminal",
            "MetaCyc: Dipeptides-With-Asp-At-N-Terminal"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O5R",
        "id": "cpd26973",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dipeptides-With-Asp-At-N-Terminal",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.79;1:10:2.54;1:11:3.20",
        "pkb": "1:7:8.53;1:13:-4.92",
        "smiles": "*[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dipeptides-With-Hist-C-Terminal-Position",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Dipeptides-With-Hist-C-Terminal-Position"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11N4O3R",
        "id": "cpd26974",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dipeptides-With-Hist-C-Terminal-Position",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.28;1:12:12.61;1:15:2.70",
        "pkb": "1:9:9.83;1:11:6.55;1:13:-3.13",
        "smiles": "*[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dipeptides-With-Met-Amino",
        "abstract_compound": null,
        "aliases": [
            "Name: Dipeptides-With-Met-Amino",
            "MetaCyc: Dipeptides-With-Met-Amino"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N2O3RS",
        "id": "cpd26975",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dipeptides-With-Met-Amino",
        "notes": [
            "GC"
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        "pka": "1:9:15.13;1:10:3.26",
        "pkb": "1:8:8.42;1:12:-4.24",
        "smiles": "*[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "Dipeptides-With-Proline-Carboxy",
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        "aliases": [
            "Name: Dipeptides-With-Proline-Carboxy",
            "AraCyc: Dipeptides-With-Proline-Carboxy",
            "CornCyc: Dipeptides-With-Proline-Carboxy",
            "EcoCyc: Dipeptides-With-Proline-Carboxy",
            "MetaCyc: Dipeptides-With-Proline-Carboxy",
            "PoplarCyc: Dipeptides-With-Proline-Carboxy"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O3R",
        "id": "cpd26976",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dipeptides-With-Proline-Carboxy",
        "notes": [
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        "pka": "1:11:2.93",
        "pkb": "1:8:9.83;1:10:-2.65",
        "smiles": "*[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "Disulfides",
        "abstract_compound": null,
        "aliases": [
            "Name: Disulfides",
            "MetaCyc: Disulfides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R2S2",
        "id": "cpd26977",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Disulfides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*SS*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Donor-H2",
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        "aliases": [
            "Name: Donor-H2",
            "AraCyc: Donor-H2",
            "BrachyCyc: Donor-H2",
            "ChlamyCyc: Donor-H2",
            "CornCyc: Donor-H2",
            "MetaCyc: Donor-H2"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2R",
        "id": "cpd26978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Donor-H2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[*H2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Donor-Xyloglucan-Cleaved-Xyloglucanyls",
        "abstract_compound": null,
        "aliases": [
            "Name: Donor-Xyloglucan-Cleaved-Xyloglucanyls",
            "AraCyc: Donor-Xyloglucan-Cleaved-Xyloglucanyls",
            "CornCyc: Donor-Xyloglucan-Cleaved-Xyloglucanyls",
            "MetaCyc: Donor-Xyloglucan-Cleaved-Xyloglucanyls"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26979",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Donor-Xyloglucan-Cleaved-Xyloglucanyls",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Donor-Xyloglucans",
        "abstract_compound": null,
        "aliases": [
            "Name: Donor-Xyloglucans",
            "AraCyc: Donor-Xyloglucans",
            "CornCyc: Donor-Xyloglucans",
            "MetaCyc: Donor-Xyloglucans"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Donor-Xyloglucans",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Double-Stranded-DNA-with-5-CC-3s",
        "abstract_compound": null,
        "aliases": [
            "Name: Double-Stranded-DNA-with-5-CC-3s",
            "MetaCyc: Double-Stranded-DNA-with-5-CC-3s"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Double-Stranded-DNA-with-5-CC-3s",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Double-Stranded-DNA-with-terminal-PO4s",
        "abstract_compound": null,
        "aliases": [
            "Name: Double-Stranded-DNA-with-terminal-PO4s",
            "AraCyc: Double-Stranded-DNA-with-terminal-PO4s",
            "CornCyc: Double-Stranded-DNA-with-terminal-PO4s",
            "EcoCyc: Double-Stranded-DNA-with-terminal-PO4s",
            "MetaCyc: Double-Stranded-DNA-with-terminal-PO4s"
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        "charge": -8,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H42O32P6R8",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Double-Stranded-DNA-with-terminal-PO4s",
        "notes": [
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        "pka": "1:17:1.07;1:18:1.68;1:20:6.26;1:22:2.21;2:17:1.07;2:18:1.68;2:20:6.26;2:22:2.21",
        "pkb": "1:16:-4.77;1:24:-3.55;1:25:-4.34;1:26:-3.98;2:16:-4.77;2:24:-3.55;2:25:-4.34;2:26:-3.98",
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        "source": "Primary Database"
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    {
        "abbreviation": "Double-Stranded-DNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Double-Stranded-DNAs",
            "AraCyc: Double-Stranded-DNAs",
            "CornCyc: Double-Stranded-DNAs",
            "EcoCyc: Double-Stranded-DNAs",
            "MetaCyc: Double-Stranded-DNAs",
            "PoplarCyc: Double-Stranded-DNAs"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd26983",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Double-Stranded-DNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DsrC-disulfide-form",
        "abstract_compound": null,
        "aliases": [
            "Name: DsrC-disulfide-form",
            "MaizeCyc: DsrC-disulfide-form",
            "MetaCyc: DsrC-disulfide-form",
            "PoplarCyc: DsrC-disulfide-form",
            "SoyCyc: DsrC-disulfide-form"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9N2O2R3S2",
        "id": "cpd26984",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DsrC-disulfide-form",
        "notes": [
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        "pka": "1:4:18.65;1:5:18.02",
        "pkb": "1:7:7.11;1:8:5.23;1:9:-7.61",
        "smiles": "*[NH2+][C@H]1CSSC[C@@H](C(*)=O)N*C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DsrC-persulfides",
        "abstract_compound": null,
        "aliases": [
            "Name: DsrC-persulfides",
            "MaizeCyc: DsrC-persulfides",
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        "abbreviation": "Elongation-tRNAmet",
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        "abbreviation": "Enones",
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        "abbreviation": "Enoylglutaryl-ACP-methyl-esters",
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        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](*)C(=O)O*",
        "source": "Primary Database"
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        "abbreviation": "Factor-X",
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        "name": "Factor-X",
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        "pka": "",
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        "smiles": "",
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        "deltagerr": 10000000.0,
        "formula": null,
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        "formula": null,
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        "name": "Fas-activated-ser-thre-protein",
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        "pkb": "",
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        "formula": null,
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        "name": "Fas-activated-ser-thre-protein-P",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "abbreviation": "Fatty-Acid-Anions",
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        "formula": "CO2R",
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        "name": "Fatty-Acid-Anions",
        "notes": [
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        "pkb": "",
        "smiles": "*C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "Fatty-Acid-Methyl-Esters",
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        "deltagerr": 10000000.0,
        "formula": "C3H5O2R",
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        "linked_compound": null,
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        "name": "Fatty-Acid-Methyl-Esters",
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        "pkb": "1:2:-6.91",
        "smiles": "*CC(=O)OC",
        "source": "Primary Database"
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            "Name: Fatty-Acids",
            "AraCyc: Fatty-Acids",
            "BrachyCyc: Fatty-Acids",
            "ChlamyCyc: Fatty-Acids",
            "CornCyc: Fatty-Acids",
            "MetaCyc: Fatty-Acids"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CO2R",
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        "smiles": "*C(=O)[O-]",
        "source": "Primary Database"
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            "AraCyc: Fatty-Acyl-CoA",
            "BrachyCyc: Fatty-Acyl-CoA",
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            "CornCyc: Fatty-Acyl-CoA",
            "MetaCyc: Fatty-Acyl-CoA"
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        "charge": -4,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
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        "name": "Fatty-Acyl-CoA",
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        "smiles": "*C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
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            "Name: Fatty-Aldehydes",
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            "BrachyCyc: Fatty-Aldehydes",
            "ChlamyCyc: Fatty-Aldehydes",
            "CornCyc: Fatty-Aldehydes",
            "MetaCyc: Fatty-Aldehydes"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHOR",
        "id": "cpd27060",
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        "name": "Fatty-Aldehydes",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "1:2:-7.34",
        "smiles": "*C=O",
        "source": "Primary Database"
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        "abbreviation": "Fatty-acid-ethyl-esters",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Fatty-acid-ethyl-esters",
            "CornCyc: Fatty-acid-ethyl-esters",
            "MetaCyc: Fatty-acid-ethyl-esters"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5O2R",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fatty-acid-ethyl-esters",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "1:4:-5.25",
        "smiles": "*C(=O)OCC",
        "source": "Primary Database"
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        "abbreviation": "Fe-siderophores",
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        "aliases": [
            "AraCyc: Fe-siderophores",
            "CornCyc: Fe-siderophores",
            "EcoCyc: Fe-siderophores",
            "MetaCyc: Fe-siderophores"
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        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR",
        "id": "cpd27062",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fe-siderophores",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "",
        "smiles": "*[Fe+3]",
        "source": "Primary Database"
    },
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        "abbreviation": "FeS-Proteins",
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        "aliases": [
            "Name: FeS-Proteins",
            "EcoCyc: FeS-Proteins",
            "MetaCyc: FeS-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27063",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "FeS-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FeS-Proteins-Reduced",
        "abstract_compound": null,
        "aliases": [
            "Name: FeS-Proteins-Reduced",
            "EcoCyc: FeS-Proteins-Reduced",
            "MetaCyc: FeS-Proteins-Reduced"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "FeS-Proteins-Reduced",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "Ferrihemoglobins",
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            "Name: Ferrihemoglobins",
            "AraCyc: Ferrihemoglobins",
            "CornCyc: Ferrihemoglobins",
            "MaizeCyc: Ferrihemoglobins",
            "MetaCyc: Ferrihemoglobins",
            "PoplarCyc: Ferrihemoglobins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H38FeN7O5R2",
        "id": "cpd27065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ferrihemoglobins",
        "notes": [
            "GC"
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        "pka": "1:5:16.38;1:8:14.58;1:51:2.92;1:53:3.53",
        "pkb": "1:7:6.76;1:10:-7.60",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c[n+]1[Fe-]123n4c5c(C)c(C=C)c4C=C4C(C)=C(C=C)C(=[N+]41)C=c1c(C)c(CCC(=O)[O-])c(n12)=CC1=[N+]3C(=C5)C(C)=C1CCC(=O)[O-])C(*)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "Ferrohemoglobins",
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        "aliases": [
            "Name: Ferrohemoglobins",
            "AraCyc: Ferrohemoglobins",
            "CornCyc: Ferrohemoglobins",
            "MaizeCyc: Ferrohemoglobins",
            "MetaCyc: Ferrohemoglobins",
            "PoplarCyc: Ferrohemoglobins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H38FeN7O5R2",
        "id": "cpd27066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ferrohemoglobins",
        "notes": [
            "GC"
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        "pkb": "1:7:6.76;1:10:-7.60",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c[n+]1[Fe-2]123n4c5c(C)c(C=C)c4C=C4C(C)=C(C=C)C(=[N+]41)C=c1c(C)c(CCC(=O)[O-])c(n12)=CC1=[N+]3C(=C5)C(C)=C1CCC(=O)[O-])C(*)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "Feruloyl-polysaccharides",
        "abstract_compound": null,
        "aliases": [
            "Name: Feruloyl-polysaccharides",
            "MetaCyc: Feruloyl-polysaccharides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9O3R",
        "id": "cpd27067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Feruloyl-polysaccharides",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.53",
        "pkb": "1:11:-4.21;1:12:-5.49;1:13:-5.20",
        "smiles": "*C(=O)/C=C/c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
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        "abbreviation": "Fibrin",
        "abstract_compound": null,
        "aliases": [
            "Name: Chymotrypsin-C-Substrates; Chymotrypsin-Substrates; Metridin-Substrates; Trypsin-Substrates",
            "MetaCyc: Chymotrypsin-C-Substrates; Chymotrypsin-Substrates; Fibrin; Metridin-Substrates; Trypsin-Substrates"
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        "charge": 1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O2R4",
        "id": "cpd27068",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fibrin",
        "notes": [
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        "pka": "1:1:16.18",
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        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](*)C(*)=O",
        "source": "Primary Database"
    },
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        "formula": null,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fibrinogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "aliases": [
            "Name: Fibrinopeptide-A",
            "MetaCyc: Fibrinopeptide-A"
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        "deltagerr": 10000000.0,
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        "name": "Fibrinopeptide-A",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Fibrinopeptide-B",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: Fibrinopeptide-B"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27071",
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        "mass": 10000000.0,
        "name": "Fibrinopeptide-B",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavan-3-ols",
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        "aliases": [
            "AraCyc: Flavan-3-ols",
            "BrachyCyc: Flavan-3-ols",
            "CornCyc: Flavan-3-ols",
            "MaizeCyc: Flavan-3-ols",
            "MetaCyc: Flavan-3-ols"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H4O2R10",
        "id": "cpd27072",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Flavan-3-ols",
        "notes": [
            "GC"
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        "pka": "1:16:13.55",
        "pkb": "1:16:-3.43;1:17:-4.87",
        "smiles": "*c1c(*)c(*)c([C@H]2Oc3c(*)c(*)c(*)c(*)c3C(*)C2O)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Flavodoxins-Semiquinones",
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        "aliases": [
            "Name: FMNH; Flavodoxins-Semiquinones; flavin mononucleotide semiquinone",
            "ChlamyCyc: Flavodoxins-Semiquinones",
            "MetaCyc: FMNH; Flavodoxins-Semiquinones"
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        "charge": -2,
        "comprised_of": null,
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        "formula": "C17H20N4O9P",
        "id": "cpd27073",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Flavodoxins-Semiquinones",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:19:11.61;1:20:8.03;1:22:15.15;1:23:14.06;1:24:12.91;1:27:1.49;1:29:6.50",
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        "abbreviation": "GLUCURONOXYLAN-4-O-METHYL-D-GLUCURONATE",
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        "abbreviation": "GLUCURONOXYLAN-D-GLUCURONATE",
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        "abbreviation": "GLUCURONYL-ETCETERA-GALACTOSYLPROTEOGLYC",
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        "abbreviation": "glutathione-sulfite",
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        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
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        "abbreviation": "GLX-tRNAs",
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        "aliases": [
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        "name": "GLX-tRNAs",
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        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
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        "abbreviation": "GLY-tRNAs",
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            "BrachyCyc: GLY-tRNAs",
            "ChlamyCyc: GLY-tRNAs",
            "CornCyc: GLY-tRNAs",
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        "name": "GLY-tRNAs",
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        "abbreviation": "GLYCAN-TEST-1",
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        "source": "Primary Database"
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    {
        "abbreviation": "glycano-(2,6-alpha-N-acetylneuraminyl)-(N-acetyl-D-galactosaminyl)-glycoprotein",
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        "mass": 10000000.0,
        "name": "glycano-(2,6-alpha-N-acetylneuraminyl)-(N-acetyl-D-galactosaminyl)-glycoprotein",
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        "abbreviation": "choline glycerophosphate",
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        "aliases": [
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        "name": "choline glycerophosphate",
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        "smiles": "C[N+](C)(C)CCCCP(=O)([O-])CCC(O)CO",
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        "name": "2-aminoacetamide",
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        "pkb": "1:3:8.15;1:5:-4.57",
        "smiles": "NC(=O)C[NH3+]",
        "source": "Primary Database"
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        "abbreviation": "GLYCO-CT-AMINO",
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        "aliases": [
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        "name": "GLYCO-CT-AMINO",
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        "source": "Primary Database"
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        "abbreviation": "GLYCO-CT-N-ACETYL",
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        "source": "Primary Database"
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    {
        "abbreviation": "GLYCO-CT-N-GLYCOLYL",
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        "abbreviation": "GLYCOGENIN",
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            "CornCyc: GLYCOGENIN",
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        "abbreviation": "GLYCOPROTEIN-ETCETERA-GALACTOSE",
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        "mass": 10000000.0,
        "name": "GLYCOPROTEIN-ETCETERA-GALACTOSE",
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        "abbreviation": "GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate",
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            "EcoCyc: GMP-LYSINE-PHOSPHORAMIDATE",
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        "name": "GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Guanine2535-in-23S-rRNA",
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        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
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        "abbreviation": "Guanine26-Guanine27-in-tRNAs",
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            "Name: Guanine26-Guanine27-in-tRNAs",
            "MetaCyc: Guanine26-Guanine27-in-tRNAs"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Guanine26-Guanine27-in-tRNAs",
        "notes": [
            "GC"
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        "pka": "1:27:10.45;1:28:9.86;1:31:12.89;1:32:12.29;1:36:3.02;1:40:2.47;1:42:1.73",
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            "MetaCyc: Guanine26-in-tRNA"
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        "is_cofactor": 0,
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        "name": "Guanine26-in-tRNA",
        "notes": [
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        "source": "Primary Database"
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        "abbreviation": "Guanine34-in-tRNA-with-GUN-anticodon",
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        "aliases": [
            "EcoCyc: Guanine34-in-tRNA-with-GUN-anticodon",
            "MaizeCyc: Guanine34-in-tRNA-with-GUN-anticodon",
            "MetaCyc: Guanine34-in-tRNA-with-GUN-anticodon",
            "PoplarCyc: Guanine34-in-tRNA-with-GUN-anticodon",
            "SoyCyc: Guanine34-in-tRNA-with-GUN-anticodon"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Guanine34-in-tRNA-with-GUN-anticodon",
        "notes": [
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
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        "abbreviation": "Guanine37-in-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanine37-in-tRNA",
            "EcoCyc: Guanine37-in-tRNA",
            "MetaCyc: Guanine37-in-tRNA"
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        "id": "cpd27202",
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        "name": "Guanine37-in-tRNA",
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        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
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        "abbreviation": "Guanine46-in-tRNA",
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            "Name: Guanine46-in-tRNA",
            "AraCyc: Guanine46-in-tRNA",
            "CornCyc: Guanine46-in-tRNA",
            "EcoCyc: Guanine46-in-tRNA",
            "MetaCyc: Guanine46-in-tRNA",
            "PoplarCyc: Guanine46-in-tRNA"
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        "deltagerr": 10000000.0,
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        "name": "Guanine46-in-tRNA",
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        "source": "Primary Database"
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        "abbreviation": "Guanine6-in-tRNA",
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        "aliases": [
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            "MetaCyc: Guanine6-in-tRNA"
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Guanine6-in-tRNA",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
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        "abbreviation": "Guanine9-in-tRNA",
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        "aliases": [
            "Name: Guanine9-in-tRNA",
            "AraCyc: Guanine9-in-tRNA",
            "CornCyc: Guanine9-in-tRNA",
            "MetaCyc: Guanine9-in-tRNA",
            "SoyCyc: Guanine9-in-tRNA"
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        "charge": -2,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11N5O11P2R2",
        "id": "cpd27205",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Guanine9-in-tRNA",
        "notes": [
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        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
        "pkb": "1:11:-4.71;1:12:-3.00;1:13:0.46;1:16:-3.87;1:25:-5.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "H-M-glutaryl-CoA-reductase-phosphates",
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        "aliases": [
            "Name: H-M-glutaryl-CoA-reductase-phosphates",
            "MetaCyc: H-M-glutaryl-CoA-reductase-phosphates"
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        "formula": null,
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        "mass": 10000000.0,
        "name": "H-M-glutaryl-CoA-reductase-phosphates",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "H-M-glutaryl-CoA-reductases",
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        "aliases": [
            "Name: H-M-glutaryl-CoA-reductases",
            "MetaCyc: H-M-glutaryl-CoA-reductases"
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        "formula": null,
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        "mass": 10000000.0,
        "name": "H-M-glutaryl-CoA-reductases",
        "notes": null,
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        "source": "Primary Database"
    },
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        "abbreviation": "Haematoporphyrin",
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            "Name: Haematoporphyrin; Hematoporphyrin I; Photodyn; haematoporphyrin IX; hematoporphyrin IX",
            "MetaCyc: HAEMATOPORPHYRIN-IX",
            "PlantCyc: HAEMATOPORPHYRIN-IX"
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        "name": "Haematoporphyrin",
        "notes": [
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        "pka": "1:37:16.45;1:38:15.72;1:39:14.97;1:40:14.42;1:41:4.07;1:43:3.61",
        "pkb": "1:35:5.06;1:36:4.48;1:39:-2.89;1:40:-2.89",
        "smiles": "CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "HEPARIN",
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        "aliases": [
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            "MetaCyc: HEPARIN"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "HEPARIN",
        "notes": [
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        "pka": "1:33:2.32;1:35:2.93;1:37:-1.59;1:40:-1.17;1:44:-2.91;1:47:-2.20;1:49:-2.51;1:52:-1.91",
        "pkb": "",
        "smiles": "*O[C@H]1[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H](O[C@@H]3[C@@H](C(=O)[O-])O[C@@H](O[C@@H]4[C@@H](COS(=O)(=O)[O-])O[C@H](O*)[C@H](NS(=O)(=O)[O-])[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3O)[C@H](NS(=O)(=O)[O-])[C@H]2O)O[C@H]1C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "HEPARIN-GLUCOSAMINE",
        "abstract_compound": null,
        "aliases": [
            "Name: HEPARIN-GLUCOSAMINE",
            "ChlamyCyc: HEPARIN-GLUCOSAMINE",
            "MetaCyc: HEPARIN-GLUCOSAMINE"
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        "formula": "C6H12NO5R2",
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        "mass": 10000000.0,
        "name": "HEPARIN-GLUCOSAMINE",
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        "pka": "1:8:14.62;1:10:13.41",
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        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]1[NH3+]",
        "source": "Primary Database"
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        "abbreviation": "HEPARIN-GLUCOSAMINE-3-O-SULFATE",
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        "aliases": [
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            "ChlamyCyc: HEPARIN-GLUCOSAMINE-3-O-SULFATE",
            "MetaCyc: HEPARIN-GLUCOSAMINE-3-O-SULFATE"
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        "mass": 10000000.0,
        "name": "HEPARIN-GLUCOSAMINE-3-O-SULFATE",
        "notes": [
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        "pka": "1:8:14.59;1:11:-1.98",
        "pkb": "1:7:8.15;1:8:-2.98;1:9:-4.27;1:10:-5.16;1:14:-6.43",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O*)[C@H](OS(=O)(=O)[O-])[C@H]1[NH3+]",
        "source": "Primary Database"
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        "abbreviation": "heparitin",
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            "Name: heparitin",
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        "mass": 10000000.0,
        "name": "heparitin",
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        "source": "Primary Database"
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        "abbreviation": "heptosyl-Kdo2-lipid IVA",
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            "EcoCyc: HEPTOSYL-KDO2-LIPID-IVA",
            "MetaCyc: HEPTOSYL-KDO2-LIPID-IVA"
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        "name": "heptosyl-Kdo2-lipid IVA",
        "notes": [
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        "pka": "1:92:12.52;1:93:11.95;1:114:2.44;1:116:3.06;1:119:0.60;1:120:5.67;1:122:1.28;1:123:6.37",
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        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
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        "abbreviation": "heptosyl2-KDO2-lipid IVA",
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        "aliases": [
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            "EcoCyc: HEPTOSYL2-KDO2-LIPID-IVA",
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        "mass": 10000000.0,
        "name": "heptosyl2-KDO2-lipid IVA",
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        "source": "Primary Database"
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        "abbreviation": "herbicide 14A",
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            "MetaCyc: HERBICIDE-14A",
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        "linked_compound": null,
        "mass": 297.0,
        "name": "herbicide 14A",
        "notes": [
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        "pka": "1:9:11.11;1:10:11.59;1:12:8.23;1:13:1.38;1:15:0.01;1:16:5.35",
        "pkb": "1:8:8.22;1:10:-5.80",
        "smiles": "Cc1ccc[nH+]c1[N-]C(O)(P(=O)([O-])O)P(=O)([O-])O",
        "source": "Primary Database"
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    {
        "abbreviation": "hexanol",
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        "aliases": [
            "Name: 1-hexanol; hexanol",
            "MetaCyc: HEXANOL-CMPD"
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        "comprised_of": null,
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        "deltagerr": 0.45,
        "formula": "C6H14O",
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        "mass": 102.0,
        "name": "hexanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pkb": "1:7:-1.99",
        "smiles": "CCCCCCO",
        "source": "Primary Database"
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        "abbreviation": "HIF-Alpha",
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            "AraCyc: Heparan-sulfate-D-glucosaminides",
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        "name": "Heparan-sulfate-D-glucuronate",
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        "abbreviation": "Heparan-sulfate-L-IdoA-2S",
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        "source": "Primary Database"
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            "MetaCyc: Heparan-sulfate-L-iduronate"
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        "abbreviation": "Hepta-oxo-hexadecanoyl-ACPs",
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        "abbreviation": "Heteroglycans",
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        "source": "Primary Database"
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        "name": "Hexoses",
        "notes": [
            "GC",
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            "EQU"
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        "source": "Primary Database"
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        "mass": 10000000.0,
        "name": "His-tRNA-2-O-MeAdenosine4",
        "notes": [
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        "abbreviation": "His-tRNA-Adenosine4",
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        "name": "His-tRNA-Adenosine4",
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        "mass": 10000000.0,
        "name": "Histone-N-o-methyl-arginines",
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            "MetaCyc: Holo-ACP-Synthases",
            "PoplarCyc: Holo-ACP-Synthases",
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        "name": "Holo-ACP-Synthases",
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        "abbreviation": "Holo-Aryl-Carrier-Proteins",
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            "EcoCyc: Holo-Aryl-Carrier-Proteins",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Holo-Aryl-Carrier-Proteins",
        "notes": [
            "GC"
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            "AraCyc: ILE-tRNAs",
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        "abbreviation": "IN-CHAIN-HYDROXY-FATTY-ACID",
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            "MaizeCyc: INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE",
            "MetaCyc: INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE",
            "PlantCyc: INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE",
            "RiceCyc: INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE"
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        "name": "indole-3-yl-acetyl-myo-inositol 3-L-arabinoside",
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            "MaizeCyc: INDOLE-3-ACETYL-ALA",
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            "PlantCyc: INDOLE-3-ACETYL-ALA"
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            "MetaCyc: INDOLE-3-ACETYL-BETA-4-D-GLUCOSE",
            "PlantCyc: INDOLE-3-ACETYL-BETA-4-D-GLUCOSE",
            "PoplarCyc: INDOLE-3-ACETYL-BETA-4-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.11,
        "deltagerr": 1.13,
        "formula": "C16H19NO7",
        "id": "cpd27276",
        "inchikey": "XSNPKRVRWPBMKE-JPIRQXTESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "4-O-indol-3-ylacetyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.23;1:18:14.63;1:20:12.87;1:21:14.08;1:22:11.30",
        "pkb": "1:18:-2.98;1:19:-7.12;1:20:-3.69;1:21:-3.94;1:22:-4.39;1:23:-4.39",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-indol-3-ylacetyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-(indol-3-ylacetyl)-beta-D-glucose; 6-O-indol-3-ylacetyl-beta-D-glucose; indole-3-acetyl-beta-6-D-glucose",
            "AraCyc: INDOLE-3-ACETYL-BETA-6-D-GLUCOSE",
            "CornCyc: INDOLE-3-ACETYL-BETA-6-D-GLUCOSE",
            "MetaCyc: INDOLE-3-ACETYL-BETA-6-D-GLUCOSE",
            "PlantCyc: INDOLE-3-ACETYL-BETA-6-D-GLUCOSE",
            "PoplarCyc: INDOLE-3-ACETYL-BETA-6-D-GLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.25,
        "deltagerr": 1.12,
        "formula": "C16H19NO7",
        "id": "cpd27277",
        "inchikey": "DKHLXGMLDJKOFU-YMILTQATSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.0,
        "name": "6-O-indol-3-ylacetyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.28;1:19:12.69;1:20:14.68;1:21:13.60;1:22:11.30",
        "pkb": "1:18:-7.10;1:19:-3.65;1:20:-3.68;1:21:-3.94;1:22:-4.39;1:24:-4.39",
        "smiles": "O=C(Cc1c[nH]c2ccccc12)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Gln",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Gln; Nalpha-(indol-3-ylacetyl)-glutamine; indole-3-acetyl-Gln; indole-3-acetyl-L-glutamine; indole-3-acetyl-glutamine",
            "AraCyc: INDOLE-3-ACETYL-GLN",
            "CornCyc: INDOLE-3-ACETYL-GLN",
            "MetaCyc: INDOLE-3-ACETYL-GLN",
            "PlantCyc: INDOLE-3-ACETYL-GLN",
            "RiceCyc: INDOLE-3-ACETYL-GLN"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.37,
        "deltagerr": 1.87,
        "formula": "C15H16N3O4",
        "id": "cpd27278",
        "inchikey": "DVJIJAYHBZALOJ-LBPRGKRZSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.0,
        "name": "IAA-Gln",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.79;1:17:16.40;1:18:14.10;1:22:3.94",
        "pkb": "1:19:-1.54;1:20:-2.59",
        "smiles": "NC(=O)CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Glu",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Glu; indole-3-acetyl-Glu; indole-3-acetyl-L-glutamate; indole-3-acetyl-glutamate; indole-3-acetyl-glutamic acid",
            "AraCyc: INDOLE-3-ACETYL-GLU",
            "CornCyc: INDOLE-3-ACETYL-GLU",
            "MetaCyc: INDOLE-3-ACETYL-GLU",
            "PlantCyc: INDOLE-3-ACETYL-GLU",
            "RiceCyc: INDOLE-3-ACETYL-GLU"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -130.81,
        "deltagerr": 1.72,
        "formula": "C15H14N2O5",
        "id": "cpd27279",
        "inchikey": "YRKLGWOHYXIKSF-LBPRGKRZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.0,
        "name": "IAA-Glu",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.17;1:17:14.11;1:20:4.40;1:22:3.65",
        "pkb": "1:18:-2.51",
        "smiles": "O=C([O-])CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IAA-Leu",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-Leu; indole-3-acetyl-L-leucine; indole-3-acetyl-Leu; indole-3-acetyl-leucine",
            "AraCyc: INDOLE-3-ACETYL-LEU",
            "CornCyc: INDOLE-3-ACETYL-LEU",
            "MaizeCyc: INDOLE-3-ACETYL-LEU",
            "MetaCyc: INDOLE-3-ACETYL-LEU",
            "PlantCyc: INDOLE-3-ACETYL-LEU"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 131.01,
        "deltagerr": 1.12,
        "formula": "C16H19N2O3",
        "id": "cpd27280",
        "inchikey": "HCZNPUHZYPPINM-AWEZNQCLSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.0,
        "name": "IAA-Leu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.17;1:18:14.38;1:21:4.20",
        "pkb": "1:19:-2.51",
        "smiles": "CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "INDOLE-3-ACETYL-POLYPEPTIDE",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: INDOLE-3-ACETYL-POLYPEPTIDE",
            "PlantCyc: INDOLE-3-ACETYL-POLYPEPTIDE",
            "RiceCyc: INDOLE-3-ACETYL-POLYPEPTIDE",
            "SorghumCyc: INDOLE-3-ACETYL-POLYPEPTIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27281",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "INDOLE-3-ACETYL-POLYPEPTIDE",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-glycol",
        "abstract_compound": null,
        "aliases": [
            "Name: indole-3-glycol",
            "AraCyc: INDOLE-3-GLYCOL",
            "CornCyc: INDOLE-3-GLYCOL",
            "MaizeCyc: INDOLE-3-GLYCOL",
            "MetaCyc: INDOLE-3-GLYCOL",
            "PoplarCyc: INDOLE-3-GLYCOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.83,
        "deltagerr": 1.04,
        "formula": "C10H11NO2",
        "id": "cpd27282",
        "inchikey": "XNJDZRGYWQBBMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "indole-3-glycol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.33;1:12:15.44;1:13:13.74",
        "pkb": "1:12:-3.00;1:13:-3.32",
        "smiles": "OCC(O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-glycolate",
        "abstract_compound": null,
        "aliases": [
            "Name: indole-3-glycolate",
            "BrachyCyc: INDOLE-3-GLYCOLATE",
            "MaizeCyc: INDOLE-3-GLYCOLATE",
            "MetaCyc: INDOLE-3-GLYCOLATE",
            "RiceCyc: INDOLE-3-GLYCOLATE",
            "SorghumCyc: INDOLE-3-GLYCOLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10.99,
        "deltagerr": 1.03,
        "formula": "C10H8NO3",
        "id": "cpd27283",
        "inchikey": "DJFPJDMKYOGJGU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "indole-3-glycolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.23;1:12:13.66;1:14:3.95",
        "pkb": "1:12:-4.07",
        "smiles": "O=C([O-])C(O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-glyoxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: indole-3-glyoxylate",
            "BrachyCyc: INDOLE-3-GLYOXYLATE",
            "MaizeCyc: INDOLE-3-GLYOXYLATE",
            "MetaCyc: INDOLE-3-GLYOXYLATE",
            "RiceCyc: INDOLE-3-GLYOXYLATE",
            "SorghumCyc: INDOLE-3-GLYOXYLATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 0.18,
        "deltagerr": 1.03,
        "formula": "C10H6NO3",
        "id": "cpd27284",
        "inchikey": "DWLVFWDCSFTDOD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "indole-3-glyoxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.47;1:14:3.15",
        "pkb": "1:12:-9.66",
        "smiles": "O=C([O-])C(=O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-ketol",
        "abstract_compound": null,
        "aliases": [
            "Name: indole-3-ketol",
            "MaizeCyc: INDOLE-3-KETOL",
            "MetaCyc: INDOLE-3-KETOL",
            "PoplarCyc: INDOLE-3-KETOL",
            "RiceCyc: INDOLE-3-KETOL",
            "SorghumCyc: INDOLE-3-KETOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.02,
        "deltagerr": 1.02,
        "formula": "C10H9NO2",
        "id": "cpd27285",
        "inchikey": "IBLZDDPFMAFWKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.0,
        "name": "indole-3-ketol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.97;1:12:13.89",
        "pkb": "1:12:-3.35;1:13:-8.06",
        "smiles": "O=C(CO)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(indole-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-2-(1H-indol-3-yl)-4,5-dihydrothiazole-4-carboxylate; (R)-dihydrocamalexate; 2-(indole-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid; dihydrocamalexate; dihydrocamalexic acid",
            "AraCyc: INDOLE-CARBOXY-HYDRO-THIAZOLE",
            "DF_Athaliana: INDOLE-CARBOXY-HYDRO-THIAZOLE",
            "MetaCyc: INDOLE-CARBOXY-HYDRO-THIAZOLE",
            "PlantCyc: INDOLE-CARBOXY-HYDRO-THIAZOLE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.13,
        "deltagerr": 2.06,
        "formula": "C12H9N2O2S",
        "id": "cpd27286",
        "inchikey": "GTTVJFCVXYCPHB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.0,
        "name": "2-(indole-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.64;1:16:3.90",
        "pkb": "1:14:1.42",
        "smiles": "O=C([O-])C1CSC(c2c[nH]c3ccccc23)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole carboxyl thiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: indole carboxyl thiazole",
            "MetaCyc: INDOLE-CARBOXYL-THIAZOLE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.8,
        "deltagerr": 2.23,
        "formula": "C12H7N2O2S",
        "id": "cpd27287",
        "inchikey": "FTPLYXUNUZSEFQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.0,
        "name": "indole carboxyl thiazole",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.91;1:16:3.17",
        "pkb": "1:14:-0.41",
        "smiles": "O=C([O-])c1csc(-c2c[nH]c3ccccc23)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-S-cysteine-adduct",
        "abstract_compound": null,
        "aliases": [
            "Name: S-indole-L-cysteine; indole-S-cysteine-adduct",
            "MetaCyc: INDOLE-HYDROXYMETHYL-S-CYSTEINE-ADDUCT"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.35,
        "deltagerr": 1.38,
        "formula": "C12H14N2O3S",
        "id": "cpd27288",
        "inchikey": "AFMWJPLASJKQNL-QHGLUPRGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.0,
        "name": "indole-S-cysteine-adduct",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.07;1:16:2.22;1:17:13.35",
        "pkb": "1:13:8.80;1:17:-3.52",
        "smiles": "[NH3+][C@@H](CSC(O)c1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole-3-propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(1H-indol-3-yl)propanoate; 3-(1H-indol-3-yl)propionate; 3-indolepropionic acid; indole-3-propanoate; indole-3-propionate; indole-propionate",
            "MetaCyc: INDOLE-PROPIONATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 70.5,
        "deltagerr": 1.02,
        "formula": "C11H10NO2",
        "id": "cpd27289",
        "inchikey": "GOLXRNDWAUTYKT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.0,
        "name": "indole-3-propionate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.18;1:13:4.80",
        "pkb": "",
        "smiles": "O=C([O-])CCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole carboxyl tetrahydro-thiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: indole carboxyl tetrahydro-thiazole",
            "MetaCyc: INDOLE-TETRAHYDRO-THIAZOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.69,
        "deltagerr": 2.0,
        "formula": "C12H12N2O2S",
        "id": "cpd27290",
        "inchikey": "WUEBKLMRCKZPFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.0,
        "name": "indole carboxyl tetrahydro-thiazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:15.79;1:16:3.13",
        "pkb": "1:14:6.71",
        "smiles": "O=C([O-])C1CSC(c2c[nH]c3ccccc23)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (3,5,6)-trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (3,5,6)-trisphosphate; D-myo-inositol (3,5,6)-trisphosphate; I(3,5,6)P3; Ins(3,5,6)P3; myo-inositol (3,5,6)-trisphosphate",
            "CornCyc: INS356P3",
            "MetaCyc: INS356P3",
            "PlantCyc: INS356P3"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
        "id": "cpd27291",
        "inchikey": "MMWCIQZXVOZEGG-HOZKJCLWSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.0,
        "name": "1D-myo-inositol (3,5,6)-trisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.78;1:9:13.39;1:11:1.53;1:12:6.58;1:13:1.04;1:15:6.09;1:16:0.54;1:18:5.59",
        "pkb": "1:8:-3.67;1:9:-3.69",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-iodoacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iodoacetamide; N-(3-methoxy-4-butoxybenzyl)thiobarbituric acid; acetamide, 2-iodo-; iodoacetamide; iodoacetoamide; monoiodoacetamide; surauto",
            "AraCyc: IODOACETAMIDE",
            "CornCyc: IODOACETAMIDE",
            "EcoCyc: IODOACETAMIDE",
            "MetaCyc: IODOACETAMIDE",
            "PlantCyc: IODOACETAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4INO",
        "id": "cpd27292",
        "inchikey": "PGLTVOMIXTUURA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.0,
        "name": "2-iodoacetamide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:14.70",
        "pkb": "1:5:-4.44",
        "smiles": "NC(=O)CI",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-iodoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iodoacetate; Iodoacetic acid; iodoacetate; monoiodoacetate",
            "AraCyc: IODOACETATE",
            "CornCyc: IODOACETATE",
            "EcoCyc: IODOACETATE",
            "MetaCyc: IODOACETATE",
            "PlantCyc: IODOACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2IO2",
        "id": "cpd27293",
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        "name": "2-iodoacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:3.05",
        "pkb": "",
        "smiles": "O=C([O-])CI",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl iodide; iodoethane",
            "MetaCyc: IODOETHANE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5I",
        "id": "cpd27294",
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        "name": "ethyl iodide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCI",
        "source": "Primary Database"
    },
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        "abbreviation": "IPC",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC; inositol-P-ceramide",
            "ChlamyCyc: IPC",
            "MetaCyc: IPC",
            "RiceCyc: IPC",
            "SorghumCyc: IPC"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H50NO13PR",
        "id": "cpd27295",
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        "is_cofactor": 0,
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        "name": "IPC",
        "notes": [
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        ],
        "pka": "1:27:12.01;1:31:13.44;1:32:13.90;1:33:14.59;1:34:15.38;1:35:12.52;1:36:12.98;1:38:1.84",
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        "smiles": "*[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IRBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: IRBPs",
            "MetaCyc: IRBPs"
        ],
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
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        "mass": 10000000.0,
        "name": "IRBPs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IS30-Insertion-Sequences",
        "abstract_compound": null,
        "aliases": [
            "Name: IS30-Insertion-Sequences",
            "EcoCyc: IS30-Insertion-Sequences",
            "MetaCyc: IS30-Insertion-Sequences"
        ],
        "charge": 0,
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        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "IS30-Insertion-Sequences",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IS30-with-Integrated-Transposon",
        "abstract_compound": null,
        "aliases": [
            "Name: IS30-with-Integrated-Transposon",
            "EcoCyc: IS30-with-Integrated-Transposon",
            "MetaCyc: IS30-with-Integrated-Transposon"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "IS30-with-Integrated-Transposon",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylpropionamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylpropionamide; isobutyramide",
            "MetaCyc: ISOBUTYRAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.21,
        "deltagerr": 0.56,
        "formula": "C4H9NO",
        "id": "cpd27299",
        "inchikey": "WFKAJVHLWXSISD-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 87.0,
        "name": "2-methylpropionamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.91",
        "pkb": "1:6:-1.57",
        "smiles": "CC(C)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-isoglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-isoglutamine",
            "MetaCyc: ISOGLUTAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.59,
        "deltagerr": 0.66,
        "formula": "C5H10N2O3",
        "id": "cpd27300",
        "inchikey": "AEFLONBTGZFSGQ-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "L-isoglutamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.94;1:9:4.06",
        "pkb": "1:6:8.46;1:10:-4.16",
        "smiles": "NC(=O)[C@@H]([NH3+])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ISOTHIOCYANATES",
        "abstract_compound": null,
        "aliases": [
            "Name: ISOTHIOCYANATES",
            "AraCyc: ISOTHIOCYANATES",
            "MetaCyc: ISOTHIOCYANATES",
            "PlantCyc: ISOTHIOCYANATES",
            "SoyCyc: ISOTHIOCYANATES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CNRS",
        "id": "cpd27301",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ISOTHIOCYANATES",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:4.76",
        "smiles": "*N=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-furandione, dihydro-3-methylene-",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-furandione, dihydro-3-methylene-; dihydro-3-methylene-2,5-furandione; itaconic acid anhydride; itaconic anhydride; methylenesuccinic anhydride; succinic anhydride, methylene-",
            "MetaCyc: ITACONIC-ANHYDRIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.01,
        "deltagerr": 1.14,
        "formula": "C5H4O3",
        "id": "cpd27302",
        "inchikey": "OFNISBHGPNMTMS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 112.0,
        "name": "2,5-furandione, dihydro-3-methylene-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:2:17.19",
        "pkb": "1:6:-10.00;1:7:-6.90",
        "smiles": "C=C1CC(=O)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IkB-proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: IkB-proteins",
            "MaizeCyc: IkB-proteins",
            "MetaCyc: IkB-proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27303",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "IkB-proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Immunoglobulin-G-Glycopeptides",
        "abstract_compound": null,
        "aliases": [
            "Name: Immunoglobulin-G-Glycopeptides",
            "MetaCyc: Immunoglobulin-G-Glycopeptides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27304",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Immunoglobulin-G-Glycopeptides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Immunoglobulin-G-Glycopeptides-fragments",
        "abstract_compound": null,
        "aliases": [
            "Name: Immunoglobulin-G-Glycopeptides-fragments",
            "MetaCyc: Immunoglobulin-G-Glycopeptides-fragments"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27305",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Immunoglobulin-G-Glycopeptides-fragments",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inactive-citramalate-lyases",
        "abstract_compound": null,
        "aliases": [
            "Name: Inactive-citramalate-lyases",
            "MetaCyc: Inactive-citramalate-lyases"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27306",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Inactive-citramalate-lyases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inactive-lactyl-Coa-dehydratases",
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        "aliases": [
            "Name: 4Fe-4S+2; Inactive-2-Hydroxyglutaryl-CoA-Dehydrata; Inactive-R-2-Hydroxyacyl-CoA-Dehydratase; Inactive-R-2OH-Isocaproyl-CoA-Dehydratas; Inactive-R-Phenyllactoyl-CoA-Dehydratase; Inactive-lactyl-Coa-dehydratases",
            "MetaCyc: 4Fe-4S+2; Inactive-2-Hydroxyglutaryl-CoA-Dehydrata; Inactive-R-2-Hydroxyacyl-CoA-Dehydratase; Inactive-R-2OH-Isocaproyl-CoA-Dehydratas; Inactive-R-Phenyllactoyl-CoA-Dehydratase; Inactive-lactyl-Coa-dehydratases"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe4S4",
        "id": "cpd27307",
        "inchikey": "YEAYMLBNRJYVPB-UHFFFAOYSA-N",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Inactive-lactyl-Coa-dehydratases",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositol-Phosphates",
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        "aliases": [
            "MetaCyc: Inositol-Phosphates"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -432.46,
        "deltagerr": 1.45,
        "formula": "C6H11O9P",
        "id": "cpd27308",
        "inchikey": "INAPMGSXUVUWAF-UHFFFAOYSA-L",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 260.0,
        "name": "Inositol-Phosphates",
        "notes": [
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        "pka": "1:7:15.37;1:8:13.73;1:9:14.56;1:10:12.37;1:11:13.01;1:12:1.16;1:13:6.19",
        "pkb": "1:7:-3.65;1:8:-3.65;1:9:-3.65;1:10:-3.67;1:11:-3.67",
        "smiles": "O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inositolphosphoryl-Ceramides",
        "abstract_compound": null,
        "aliases": [
            "Name: Inositolphosphoryl-Ceramides",
            "AraCyc: Inositolphosphoryl-Ceramides",
            "BrachyCyc: Inositolphosphoryl-Ceramides",
            "ChlamyCyc: Inositolphosphoryl-Ceramides",
            "CornCyc: Inositolphosphoryl-Ceramides",
            "MetaCyc: Inositolphosphoryl-Ceramides"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H48NO11PR",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Inositolphosphoryl-Ceramides",
        "notes": [
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        "pka": "1:28:12.36;1:29:15.43;1:30:14.78;1:31:14.30;1:32:12.99;1:33:13.67;1:35:1.55",
        "pkb": "1:27:2.15;1:28:-3.01;1:29:-3.65;1:30:-3.65;1:31:-3.65;1:32:-3.67;1:33:-3.67",
        "smiles": "*C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
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    {
        "abbreviation": "Insulin-B-chains",
        "abstract_compound": null,
        "aliases": [
            "Name: Insulin-B-chains",
            "MetaCyc: Insulin-B-chains"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O3R4",
        "id": "cpd27310",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Insulin-B-chains",
        "notes": [
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        "pka": "1:5:14.35",
        "pkb": "1:6:-6.96;1:10:9.76;1:11:-2.39",
        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](*)C(=O)O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Intracellular-Sulfur",
        "abstract_compound": null,
        "aliases": [
            "Name: Intracellular-Sulfur",
            "MaizeCyc: Intracellular-Sulfur",
            "MetaCyc: Intracellular-Sulfur",
            "PoplarCyc: Intracellular-Sulfur",
            "SoyCyc: Intracellular-Sulfur"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27311",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Intracellular-Sulfur",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Inulin",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Inulin",
            "BrachyCyc: Inulin",
            "CornCyc: Inulin",
            "MaizeCyc: Inulin",
            "MetaCyc: Inulin"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31O15R",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.0,
        "name": "Inulin",
        "notes": [
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        "pka": "1:21:15.08;1:22:13.13;1:23:13.64;1:24:14.07;1:25:14.57;1:26:12.57;1:27:12.15;1:28:11.69",
        "pkb": "1:21:-2.98;1:22:-3.65;1:23:-3.68;1:24:-3.69;1:25:-3.68;1:26:-3.95;1:27:-3.99;1:28:-4.04",
        "smiles": "*C[C@@]1(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iodides",
        "abstract_compound": null,
        "aliases": [
            "Name: Iodides",
            "MetaCyc: Iodides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "IR",
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "Iodides",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "*I",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Iso-Cit",
        "abstract_compound": null,
        "aliases": [
            "Name: Iso-Cit",
            "EcoCyc: Iso-Cit",
            "MetaCyc: Iso-Cit"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "formula": null,
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        "mass": 10000000.0,
        "name": "Iso-Cit",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "Iso-dihydrocarvones",
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        "aliases": [
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            "MetaCyc: Iso-dihydrocarvones"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 148.95,
        "deltagerr": 1.78,
        "formula": "C10H16O",
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        "inchikey": "AZOCECCLWFDTAP-UHFFFAOYSA-N",
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        "linked_compound": null,
        "mass": 152.0,
        "name": "Iso-dihydrocarvones",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "",
        "pkb": "1:11:-7.42",
        "smiles": "C=C(C)C1CCC(C)C(=O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isoflavone-7-O-B-D-glucosides",
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        "aliases": [
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            "AraCyc: Isoflavone-7-O-B-D-glucosides",
            "CornCyc: Isoflavone-7-O-B-D-glucosides",
            "MetaCyc: Isoflavone-7-O-B-D-glucosides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H11O8R9",
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        "aliases": [
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        "abbreviation": "L-1-PHOSPHATIDYL-ETHANOLAMINE",
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            "AraCyc: L-1-PHOSPHATIDYL-ETHANOLAMINE",
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            "ChlamyCyc: L-1-PHOSPHATIDYL-ETHANOLAMINE",
            "CornCyc: L-1-PHOSPHATIDYL-ETHANOLAMINE",
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        "abbreviation": "L-1-PHOSPHATIDYL-GLYCEROL",
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            "ChlamyCyc: L-1-PHOSPHATIDYL-GLYCEROL",
            "CornCyc: L-1-PHOSPHATIDYL-GLYCEROL",
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            "BrachyCyc: L-1-PHOSPHATIDYL-GLYCEROL-P",
            "ChlamyCyc: L-1-PHOSPHATIDYL-GLYCEROL-P",
            "CornCyc: L-1-PHOSPHATIDYL-GLYCEROL-P",
            "MetaCyc: L-1-PHOSPHATIDYL-GLYCEROL-P"
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        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(*)=O",
        "source": "Primary Database"
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        "abbreviation": "L-1-PHOSPHATIDYL-SERINE",
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        "aliases": [
            "Name: L-1-PHOSPHATIDYL-SERINE",
            "AraCyc: L-1-PHOSPHATIDYL-SERINE",
            "BrachyCyc: L-1-PHOSPHATIDYL-SERINE",
            "ChlamyCyc: L-1-PHOSPHATIDYL-SERINE",
            "CornCyc: L-1-PHOSPHATIDYL-SERINE",
            "MetaCyc: L-1-PHOSPHATIDYL-SERINE"
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        "is_core": 1,
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        "linked_compound": null,
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        "name": "L-1-PHOSPHATIDYL-SERINE",
        "notes": [
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        "pka": "1:12:1.47;1:14:2.18",
        "pkb": "1:9:9.38;1:10:-4.96;1:11:-5.57",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(*)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "L-1-phosphatidyl-inositols",
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        "aliases": [
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            "AraCyc: L-1-phosphatidyl-inositols",
            "BrachyCyc: L-1-phosphatidyl-inositols",
            "ChlamyCyc: L-1-phosphatidyl-inositols",
            "CornCyc: L-1-phosphatidyl-inositols",
            "MetaCyc: L-1-phosphatidyl-inositols"
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        "charge": -1,
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        "linked_compound": null,
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        "name": "L-1-phosphatidyl-inositols",
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            "BrachyCyc: L-2-AMINO-ACID",
            "ChlamyCyc: L-2-AMINO-ACID",
            "CornCyc: L-2-AMINO-ACID",
            "MetaCyc: L-2-AMINO-ACID"
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        "comprised_of": null,
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        "pkb": "1:3:10.78",
        "smiles": "*[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "L-3-HYDROXYACYL-COA",
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            "Name: L-3-HYDROXYACYL-COA; Long-Chain-3S-Hydroxyacyl-CoAs; Short-Chain-3S-Hydroxyacyl-CoAs",
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            "BrachyCyc: L-3-HYDROXYACYL-COA",
            "ChlamyCyc: L-3-HYDROXYACYL-COA",
            "CornCyc: L-3-HYDROXYACYL-COA",
            "MetaCyc: L-3-HYDROXYACYL-COA; Long-Chain-3S-Hydroxyacyl-CoAs; Short-Chain-3S-Hydroxyacyl-CoAs"
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        "linked_compound": null,
        "mass": 10000000.0,
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        "notes": [
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        "abbreviation": "L-5-methylhydantoin",
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        "aliases": [
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            "MetaCyc: L-5-METHYLHYDANTOIN"
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        "formula": "C4H6N2O2",
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        "mass": 114.0,
        "name": "L-5-methylhydantoin",
        "notes": [
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        "smiles": "C[C@@H]1NC(=O)NC1=O",
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    {
        "abbreviation": "L-5-Monosubstituted-Hydantoins",
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            "MetaCyc: L-5-Monosubstituted-Hydantoins"
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "L-5-Monosubstituted-Hydantoins",
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        "pkb": "1:7:-8.24",
        "smiles": "*[C@@H]1NC(=O)NC1=O",
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        "abbreviation": "L-Ala-D-Glu-meso-A2pm",
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        "linked_compound": null,
        "mass": 390.0,
        "name": "L-Ala-D-Glu-meso-A2pm",
        "notes": [
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        "name": "4'-alpha-L-Ara4N-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[P4'-alpha-L-ara4N]-lipid A",
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        "pka": "1:117:12.49;1:118:11.91;1:138:2.25;1:140:2.83;1:142:0.98;1:143:6.23;1:145:1.59",
        "pkb": "1:116:8.79",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-ARABINOSE",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ARABINOSE",
            "AraCyc: L-ARABINOSE",
            "BrachyCyc: L-ARABINOSE",
            "ChlamyCyc: L-ARABINOSE",
            "CornCyc: L-ARABINOSE",
            "MetaCyc: L-ARABINOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.58,
        "deltagerr": 0.24,
        "formula": "C5H10O5",
        "id": "cpd27351",
        "inchikey": "PYMYPHUHKUWMLA-VAYJURFESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "L-ARABINOSE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.79;1:8:12.34;1:9:13.42;1:10:14.67",
        "pkb": "1:6:-7.63;1:7:-2.97;1:8:-3.89;1:9:-3.52;1:10:-3.68",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Amino-Acids",
            "BrachyCyc: L-Amino-Acids",
            "ChlamyCyc: L-Amino-Acids",
            "MaizeCyc: L-Amino-Acids",
            "MetaCyc: L-Amino-Acids",
            "PoplarCyc: L-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd27352",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Amino-Acids",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.35",
        "pkb": "1:3:10.78",
        "smiles": "*[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Aminoacyl-L-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: L-Aminoacyl-L-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O3R2",
        "id": "cpd27353",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Aminoacyl-L-Amino-Acids",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.49;1:8:3.44",
        "pkb": "1:5:9.83;1:7:-2.99",
        "smiles": "*[C@H]([NH3+])C(=O)N[C@@H](*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Arabinans",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Arabinans",
            "MetaCyc: L-Arabinans"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O16R2",
        "id": "cpd27354",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Arabinans",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.53;1:22:14.11;1:23:13.78;1:24:13.41;1:25:12.82;1:26:12.45;1:27:12.11;1:28:11.69",
        "pkb": "1:21:-3.64;1:22:-3.68;1:23:-3.68;1:24:-3.68;1:25:-3.92;1:26:-3.94;1:27:-3.95;1:28:-3.95",
        "smiles": "*C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](O*)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Cysteine-Desulfurases",
        "abstract_compound": null,
        "aliases": [
            "Name: Acyl-protein-synthetase; Apo-alpha-Allophycocyanins; Apo-alpha-C-Phycocyanins; Apo-alpha-C-phycoerythrins; Apo-alpha-Phycoerythrocyanins; Apo-alpha-R-Phycocyanins-V; Apo-beta-Allophycocyanins; Apo-beta-C-Phycocyanins; Apo-beta-C-phycoerythrins; Apo-beta-Phycoerythrocyanins; Cysteine-Desulfurase-L-cysteine; DsrE-L-Cysteine; DsrE3A-L-cysteine; E3-independent-Ubiquitin-E2-L-cysteine; HECT-Ubiquitin-carrier-protein-E3-L-cys; L-Cysteine-Desulfurases; LarE-L-cysteine; MOCS3-L-cysteine; Mycoredoxin-L-cysteine; N-terminal-specific-UCP-E2-L-cysteine; NEDD8-Activating-Enzyme-E1-L-cys; NEDD8-conjugating-proteins-E2-L-cys; PqsC-L-cysteine; PqsD-L-cysteine; Prolipoprotein-Cysteines; RBR-Ubiquitin-carrier-protein-E3-L-cys; Rhd-L-Cysteine; SAMP-activating-protein-E1-L-cys; SoxZY-L-Cysteine; Sulfatase-L-cysteine; TUM1-L-cysteine; Trehalose-phosphate-synthase-L-Cys; TtuD-L-cysteine; TusA-L-cysteine; TusD-L-cysteine; Ubiquitin-activating-protein-E1-L-cys; Ubiquitin-carrier-protein-E2-L-cysteine",
            "AraCyc: L-Cysteine-Desulfurases",
            "CornCyc: L-Cysteine-Desulfurases",
            "EcoCyc: L-Cysteine-Desulfurases",
            "MetaCyc: Acyl-protein-synthetase; Apo-alpha-Allophycocyanins; Apo-alpha-C-Phycocyanins; Apo-alpha-C-phycoerythrins; Apo-alpha-Phycoerythrocyanins; Apo-alpha-R-Phycocyanins-V; Apo-beta-Allophycocyanins; Apo-beta-C-Phycocyanins; Apo-beta-C-phycoerythrins; Apo-beta-Phycoerythrocyanins; Cysteine-Desulfurase-L-cysteine; DsrE-L-Cysteine; DsrE3A-L-cysteine; E3-independent-Ubiquitin-E2-L-cysteine; HECT-Ubiquitin-carrier-protein-E3-L-cys; L-Cysteine-Desulfurases; LarE-L-cysteine; MOCS3-L-cysteine; Mycoredoxin-L-cysteine; N-terminal-specific-UCP-E2-L-cysteine; NEDD8-Activating-Enzyme-E1-L-cys; NEDD8-conjugating-proteins-E2-L-cys; PqsC-L-cysteine; PqsD-L-cysteine; Prolipoprotein-Cysteines; RBR-Ubiquitin-carrier-protein-E3-L-cys; Rhd-L-Cysteine; SAMP-activating-protein-E1-L-cys; SoxZY-L-Cysteine; Sulfatase-L-cysteine; TUM1-L-cysteine; Trehalose-phosphate-synthase-L-Cys; TtuD-L-cysteine; TusA-L-cysteine; TusD-L-cysteine; Ubiquitin-activating-protein-E1-L-cys; Ubiquitin-carrier-protein-E2-L-cysteine",
            "PlantCyc: L-Cysteine-Desulfurases"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NOR2S",
        "id": "cpd27355",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Cysteine-Desulfurases",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.29;1:6:10.00",
        "pkb": "1:4:7.20;1:5:-7.61",
        "smiles": "*[NH2+][C@@H](CS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Cysteine-Desulfurases-with-Prosequence",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: L-Cysteine-Desulfurases-with-Prosequence"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27356",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Cysteine-Desulfurases-with-Prosequence",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-erythro-ascorbate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(hydroxymethyl)-2(5H)-furanone; L-erythro-ascorbate; erythro-ascorbate",
            "MetaCyc: L-ERYTHRO-ASCORBATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.67,
        "deltagerr": 1.04,
        "formula": "C5H6O3",
        "id": "cpd27357",
        "inchikey": "AWNLUIGMHSSXHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.0,
        "name": "L-erythro-ascorbate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.23;1:6:14.31",
        "pkb": "1:6:-2.97;1:7:-6.82",
        "smiles": "O=C1C=CC(CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-FUCOSE",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-galactose; L-(-)-Fucose; L-Fucopyranoses; L-Fucose",
            "AraCyc: L-FUCOSE",
            "BiGG: fuc__L",
            "BrachyCyc: L-FUCOSE",
            "KEGG: C01019",
            "MetaCyc: L-FUCOSE; L-Fucopyranoses"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.71,
        "deltagerr": 0.44,
        "formula": "C6H12O5",
        "id": "cpd27358",
        "inchikey": "SHZGCJCMOBCMKK-DHVFOXMCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00751",
        "mass": 164.0,
        "name": "L-FUCOSE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Fructose",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: L-Fructose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd27359",
        "inchikey": "RFSUNEUAIZKAJO-NSHGFSBMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.00;1:8:14.47;1:9:13.91;1:10:12.73;1:11:10.28",
        "pkb": "1:7:-2.98;1:8:-3.45;1:9:-3.69;1:10:-4.03;1:11:-4.86;1:12:-4.42",
        "smiles": "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-galactopyranose; beta-L-galactose",
            "AraCyc: L-GALACTOSE",
            "BrachyCyc: L-GALACTOSE",
            "ChlamyCyc: L-GALACTOSE",
            "CornCyc: L-GALACTOSE",
            "MetaCyc: L-GALACTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd27360",
        "inchikey": "WQZGKKKJIJFFOK-KGJVWPDLSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-L-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-GAP",
        "abstract_compound": null,
        "aliases": [
            "Name: L-GAP; L-glyceraldehyde 3-phosphate; L-glyceraldehyde-3-phosphate",
            "AraCyc: L-GLYCERALDEHYDE-3-PHOSPHATE",
            "CornCyc: L-GLYCERALDEHYDE-3-PHOSPHATE",
            "EcoCyc: L-GLYCERALDEHYDE-3-PHOSPHATE",
            "MetaCyc: L-GLYCERALDEHYDE-3-PHOSPHATE",
            "PlantCyc: L-GLYCERALDEHYDE-3-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -260.83,
        "deltagerr": 0.25,
        "formula": "C3H5O6P",
        "id": "cpd27362",
        "inchikey": "LXJXRIRHZLFYRP-GSVOUGTGSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "L-GAP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.86;1:7:1.40;1:8:6.42",
        "pkb": "1:4:-7.63;1:5:-3.76",
        "smiles": "O=C[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins",
            "MetaCyc: L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8NO3RS",
        "id": "cpd27363",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins",
        "notes": [
            "GC"
        ],
        "pka": "1:8:1.49",
        "pkb": "1:6:9.51;1:7:-5.75",
        "smiles": "*SC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Glutamyl-Peptides",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutamyl-Peptides",
            "MetaCyc: L-Glutamyl-Peptides",
            "PoplarCyc: L-Glutamyl-Peptides",
            "SoyCyc: L-Glutamyl-Peptides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8NO3R",
        "id": "cpd27364",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Glutamyl-Peptides",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.01;1:8:3.41",
        "pkb": "1:6:7.89;1:7:-7.76",
        "smiles": "*C(=O)[C@@H]([NH3+])CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-lyxopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-lyxopyranose; beta-L-lyxose",
            "BrachyCyc: L-LYXOSE",
            "EcoCyc: L-LYXOSE",
            "MetaCyc: L-LYXOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd27365",
        "inchikey": "SRBFZHDQGSBBOR-RSJOWCBRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "beta-L-lyxopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.76;1:7:14.97;1:8:12.79;1:9:11.31",
        "pkb": "1:6:-3.53;1:7:-3.67;1:8:-3.94;1:9:-4.39;1:10:-4.35",
        "smiles": "O[C@H]1CO[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Methionylaminoacyl-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Methionylaminoacyl-tRNAs",
            "MetaCyc: L-Methionylaminoacyl-tRNAs"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N2O2R2S",
        "id": "cpd27366",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Methionylaminoacyl-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.07",
        "pkb": "1:6:8.38;1:7:-4.09;1:13:-7.84",
        "smiles": "*C(=O)[C@H](*)NC(=O)[C@@H]([NH3+])CCSC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-penicillamine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-penicillamine",
            "EcoCyc: L-PENICILLAMINE",
            "MetaCyc: L-PENICILLAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.61,
        "deltagerr": 1.28,
        "formula": "C5H11NO2S",
        "id": "cpd27367",
        "inchikey": "VVNCNSJFMMFHPL-GSVOUGTGSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "L-penicillamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.56;1:9:10.08",
        "pkb": "1:6:9.09",
        "smiles": "CC(C)(S)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-PHOSPHATIDATE",
        "abstract_compound": null,
        "aliases": [
            "Name: L-PHOSPHATIDATE",
            "AraCyc: L-PHOSPHATIDATE",
            "BrachyCyc: L-PHOSPHATIDATE",
            "ChlamyCyc: L-PHOSPHATIDATE",
            "CornCyc: L-PHOSPHATIDATE",
            "MetaCyc: L-PHOSPHATIDATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5O8PR2",
        "id": "cpd27368",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-PHOSPHATIDATE",
        "notes": [
            "GC"
        ],
        "pka": "1:8:1.32;1:10:6.35",
        "pkb": "1:6:-4.96;1:7:-5.57",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])[O-])OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-PROLYL-PEPTIDES",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: L-PROLYL-PEPTIDES",
            "CornCyc: L-PROLYL-PEPTIDES",
            "MetaCyc: L-PROLYL-PEPTIDES",
            "PoplarCyc: L-PROLYL-PEPTIDES",
            "SoyCyc: L-PROLYL-PEPTIDES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27369",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-PROLYL-PEPTIDES",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rhamnose-rhamnogalacturonan",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Rhamnose-rhamnogalacturonan",
            "MetaCyc: L-Rhamnose-rhamnogalacturonan"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5R",
        "id": "cpd27370",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Rhamnose-rhamnogalacturonan",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.29;1:8:14.76;1:9:12.27",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.92;1:10:-4.05;1:11:-4.85",
        "smiles": "*O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-selenocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Selenyl-DL-alanine; Alanine, 3-selenyl-, (+-)-; D,L-selenocysteine; L-Selenocysteine; L-selenocysteine; Selenium-cystine; Selenocysteine; selenocysteine",
            "AraCyc: L-SELENOCYSTEINE",
            "BiGG: scys__L; selcys",
            "BrachyCyc: L-SELENOCYSTEINE",
            "KEGG: C05688",
            "MetaCyc: CPD0-1561; L-SELENOCYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO2Se",
        "id": "cpd27371",
        "inchikey": "ZKZBPNGNEQAJSX-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd03389",
        "mass": 168.0,
        "name": "L-selenocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.27;1:7:10.08",
        "pkb": "1:6:8.40",
        "smiles": "[NH3+][C@@H](C[SeH])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-SEP-tRNACys",
        "abstract_compound": null,
        "aliases": [
            "Name: L-SEP-tRNACys",
            "MetaCyc: L-SEP-tRNACys"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H39N12O26P4R",
        "id": "cpd27372",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-SEP-tRNACys",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.83;1:21:2.12;1:22:1.10;1:72:0.67;1:74:6.32",
        "pkb": "1:63:4.91;1:64:-3.39;1:67:7.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5,5'-tetraiodo-L-thyronine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5,5'-tetraiodo-L-thyronine; 3,5,3',5'-tetraiodo-L-thyronine; 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine; L-T4; L-thyroxine; O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine; T4; levothyroxin; levothyroxine",
            "MetaCyc: L-THYROXINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.63,
        "deltagerr": 5.68,
        "formula": "C15H11I4NO4",
        "id": "cpd27373",
        "inchikey": "XUIIKFGFIJCVMT-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 777.0,
        "name": "3,3',5,5'-tetraiodo-L-thyronine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:7.43;1:22:0.27",
        "pkb": "1:20:9.43;1:21:-6.92;1:24:-3.79",
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-aspartyl-tRNAAsn",
        "abstract_compound": null,
        "aliases": [
            "Name: L-aspartyl-tRNAAsn",
            "AraCyc: L-aspartyl-tRNAAsn",
            "BrachyCyc: L-aspartyl-tRNAAsn",
            "CornCyc: L-aspartyl-tRNAAsn",
            "MaizeCyc: L-aspartyl-tRNAAsn",
            "MetaCyc: L-aspartyl-tRNAAsn"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H39N12O24P3R",
        "id": "cpd27374",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-aspartyl-tRNAAsn",
        "notes": [
            "GC"
        ],
        "pka": "1:6:2.71;1:21:1.50;1:22:1.06;1:70:3.37",
        "pkb": "1:62:-1.05;1:63:4.93;1:64:-7.46;1:69:7.48",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-fucose-protein-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-fucose-protein-serine",
            "MetaCyc: L-fucose-protein-serine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16NO6R2",
        "id": "cpd27375",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-fucose-protein-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.83;1:11:13.61;1:13:12.91;1:14:11.31",
        "pkb": "1:10:6.92;1:11:-3.95;1:12:-7.64;1:13:-3.62;1:14:-4.39;1:15:-6.12;1:16:-4.37",
        "smiles": "*[NH2+][C@@H](CO[C@H]1[C@H](O)C(O)O[C@@H](C)[C@H]1O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-glutamyl-tRNAGln",
        "abstract_compound": null,
        "aliases": [
            "Name: L-glutamyl-tRNAGln",
            "AraCyc: L-glutamyl-tRNAGln",
            "ChlamyCyc: L-glutamyl-tRNAGln",
            "CornCyc: L-glutamyl-tRNAGln",
            "MaizeCyc: L-glutamyl-tRNAGln",
            "MetaCyc: L-glutamyl-tRNAGln"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H41N12O24P3R",
        "id": "cpd27376",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-glutamyl-tRNAGln",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.76;1:21:1.50;1:22:1.07;1:73:3.63",
        "pkb": "1:62:-1.05;1:63:4.94;1:64:-7.46;1:70:7.41",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-protein",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: L-leucyl-protein",
            "MetaCyc: L-leucyl-protein"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NOR",
        "id": "cpd27377",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-leucyl-protein",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:7.87;1:8:-7.76",
        "smiles": "*C(=O)[C@@H]([NH3+])CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-methionyl-tRNAfmet",
        "abstract_compound": null,
        "aliases": [
            "Name: L-methionyl-tRNAfmet",
            "AraCyc: L-methionyl-tRNAfmet",
            "BrachyCyc: L-methionyl-tRNAfmet",
            "ChlamyCyc: L-methionyl-tRNAfmet",
            "CornCyc: L-methionyl-tRNAfmet",
            "MetaCyc: L-methionyl-tRNAfmet"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H44N12O22P3RS",
        "id": "cpd27378",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-methionyl-tRNAfmet",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:70:7.38",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@@H]([NH3+])CCSC)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Deoxy-L-mannose; L-Mannomethylose; L-Rhamnopyranose; L-Rhamnose; L-rhamnopyranose",
            "AraCyc: L-rhamnose",
            "BiGG: rmn",
            "CornCyc: L-rhamnose",
            "KEGG: C00507",
            "MetaCyc: L-rhamnopyranose; L-rhamnose"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.05,
        "deltagerr": 1.5,
        "formula": "C6H12O5",
        "id": "cpd27379",
        "inchikey": "SHZGCJCMOBCMKK-JFNONXLTSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00396",
        "mass": 164.0,
        "name": "L-rhamnose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:13.66;1:6:14.91;1:8:12.72;1:11:11.30",
        "pkb": "1:4:-3.68;1:6:-3.61;1:8:-3.94;1:9:-4.37;1:11:-4.39",
        "smiles": "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-seryl-SEC-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: L-seryl-SEC-tRNAs",
            "AraCyc: L-seryl-SEC-tRNAs",
            "BrachyCyc: L-seryl-SEC-tRNAs",
            "ChlamyCyc: L-seryl-SEC-tRNAs",
            "CornCyc: L-seryl-SEC-tRNAs",
            "MetaCyc: L-seryl-SEC-tRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H40N12O23P3R",
        "id": "cpd27380",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-seryl-SEC-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.79;1:21:0.47;1:22:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.98;1:64:-7.46;1:67:6.82",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LDL-receptor-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: LDL-receptor-L-serine",
            "MetaCyc: LDL-receptor-L-serine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R2",
        "id": "cpd27381",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LDL-receptor-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:6:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:6:-2.78",
        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LDL-receptor-O-phospho-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: LDL-receptor-O-phospho-L-serine",
            "MetaCyc: LDL-receptor-O-phospho-L-serine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5NO5PR2",
        "id": "cpd27382",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LDL-receptor-O-phospho-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.63;1:6:1.47;1:7:6.45",
        "pkb": "1:4:7.49;1:5:-7.62",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LEU-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: LEU-tRNAs",
            "AraCyc: LEU-tRNAs",
            "BrachyCyc: LEU-tRNAs",
            "ChlamyCyc: LEU-tRNAs",
            "CornCyc: LEU-tRNAs",
            "MetaCyc: LEU-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd27383",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LEU-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Li+",
        "abstract_compound": null,
        "aliases": [
            "Name: Li+; lithium ion",
            "AraCyc: LI+",
            "CornCyc: LI+",
            "EcoCyc: LI+",
            "MetaCyc: LI+",
            "PlantCyc: LI+"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Li",
        "id": "cpd27384",
        "inchikey": "HBBGRARXTFLTSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 7.0,
        "name": "Li+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Li+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LIMULUS-CLOTTING-FACTOR-B",
        "abstract_compound": null,
        "aliases": [
            "Name: LIMULUS-CLOTTING-FACTOR-B",
            "MetaCyc: LIMULUS-CLOTTING-FACTOR-B"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27385",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "LIMULUS-CLOTTING-FACTOR-B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipol-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: lipol-AMP",
            "EcoCyc: LIPOL-AMP",
            "MetaCyc: LIPOL-AMP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -217.11,
        "deltagerr": 3.51,
        "formula": "C18H27N5O7PS2",
        "id": "cpd27386",
        "inchikey": "AQQBJOLQDSFFFH-AJKMGBEJSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 521.0,
        "name": "lipol-AMP",
        "notes": [
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        "formula": "C10H18O2",
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        "deltagerr": 3.73,
        "formula": "C10H16O",
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        "name": "Limonene-1-2-epoxides",
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        "smiles": "C=C(C)C1CCC2(C)OC2C1",
        "source": "Primary Database"
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            "MetaCyc: Limonenes"
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        "name": "Limonenes",
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            "MetaCyc: Linalools"
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        "deltagerr": 0.92,
        "formula": "C10H18O",
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        "name": "Linalools",
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        "pkb": "1:11:-1.29",
        "smiles": "C=CC(C)(O)CCC=C(C)C",
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        "aliases": [
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        "formula": null,
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        "name": "Linear-DNA-Duplexes",
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        "source": "Primary Database"
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        "linked_compound": null,
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        "name": "Linear-Malto-Oligosaccharides",
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        "abbreviation": "Linoleoyl-groups",
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        "aliases": [
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            "AraCyc: Linoleoyl-groups",
            "BrachyCyc: Linoleoyl-groups",
            "CornCyc: Linoleoyl-groups",
            "MaizeCyc: Linoleoyl-groups",
            "MetaCyc: Linoleoyl-groups"
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        "id": "cpd27411",
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        "linked_compound": null,
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        "name": "Linoleoyl-groups",
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        "smiles": "*C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
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        "abbreviation": "Lipid-linked-16-mannosyl-mannose-oligos",
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        "aliases": [
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        "name": "Lipid-linked-16-mannosyl-mannose-oligos",
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        "source": "Primary Database"
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        "abbreviation": "Lipid-linked-mannosyl-oligos",
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        "aliases": [
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            "ChlamyCyc: Lipid-linked-mannosyl-oligos",
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": null,
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        "name": "Lipid-linked-mannosyl-oligos",
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        "source": "Primary Database"
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        "abbreviation": "Lipids",
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        "aliases": [
            "AraCyc: Lipids",
            "BrachyCyc: Lipids",
            "CornCyc: Lipids",
            "MaizeCyc: Lipids",
            "MetaCyc: Lipids"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Lipids",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
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        "abbreviation": "Lipopolysaccharides",
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        "aliases": [
            "Name: Lipopolysaccharides",
            "EcoCyc: Lipopolysaccharides",
            "MetaCyc: Lipopolysaccharides"
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        "charge": -10,
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        "name": "Lipopolysaccharides",
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        "abbreviation": "Lipoproteins",
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            "MetaCyc: Lipoproteins"
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        "mass": 10000000.0,
        "name": "Lipoproteins",
        "notes": null,
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        "source": "Primary Database"
    },
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        "abbreviation": "Lipoyl-Protein",
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        "aliases": [
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            "CornCyc: Lipoyl-Protein",
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        "mass": 10000000.0,
        "name": "Lipoyl-Protein",
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        "source": "Primary Database"
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            "CornCyc: Lipoyl-Protein-N6-lipoyllysine",
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        "source": "Primary Database"
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        "abbreviation": "Long-Chain-Acyl-ACPs",
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        "aliases": [
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        "name": "Long-Chain-Acyl-ACPs",
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        "pka": "1:16:15.89;1:17:15.32;1:19:12.69;1:24:18.58;1:31:1.87",
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        "name": "Long-Chain-Acyl-Ethyl-Esters",
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        "source": "Primary Database"
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        "name": "Long-Chain-Aldehydes",
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        "abbreviation": "Long-Chain-Carboxylates",
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        "aliases": [
            "AraCyc: Long-Chain-Carboxylates",
            "BrachyCyc: Long-Chain-Carboxylates",
            "MetaCyc: Long-Chain-Carboxylates",
            "SoyCyc: Long-Chain-Carboxylates"
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        "charge": -1,
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        "name": "Long-Chain-Carboxylates",
        "notes": [
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        "smiles": "*C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "Long-Chain-Esters",
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        "aliases": [
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            "CornCyc: Long-Chain-Esters",
            "MaizeCyc: Long-Chain-Esters",
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        "name": "Long-Chain-Esters",
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        "pka": "",
        "pkb": "1:3:-5.23",
        "smiles": "*COC(*)=O",
        "source": "Primary Database"
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        "abbreviation": "Long-Chain-Fatty-Acids",
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            "AraCyc: Long-Chain-Fatty-Acids",
            "BrachyCyc: Long-Chain-Fatty-Acids",
            "CornCyc: Long-Chain-Fatty-Acids",
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        "name": "Long-Chain-Fatty-Acids",
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        "smiles": "*CCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "Long-Chain-Polyphosphate",
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            "Name: Long-Chain-Polyphosphate",
            "AraCyc: Long-Chain-Polyphosphate",
            "CornCyc: Long-Chain-Polyphosphate",
            "EcoCyc: Long-Chain-Polyphosphate",
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        "pkb": "1:34:7.61;1:46:-3.63;1:47:-3.66;1:48:-3.64;1:51:-3.95",
        "smiles": "*[NH2+][C@H](C(*)=O)C(*)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1NC(C)=O",
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        "abbreviation": "N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE",
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        "source": "Primary Database"
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        "abbreviation": "N-ACETYL-O-ACETYLNEURAMINATE",
        "abstract_compound": null,
        "aliases": [
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        "deltagerr": 1.58,
        "formula": "C13H20NO10",
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        "linked_compound": null,
        "mass": 351.0,
        "name": "N-ACETYL-O-ACETYLNEURAMINATE",
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        "smiles": "CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)COC(C)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "N-acetyl-L-tryptophan",
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        "aliases": [
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            "MetaCyc: N-ACETYL-TRYPTOPHAN"
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        "deltag": -54.6,
        "deltagerr": 1.7,
        "formula": "C13H13N2O3",
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        "linked_compound": null,
        "mass": 246.0,
        "name": "N-acetyl-L-tryptophan",
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        "pkb": "1:16:-1.98",
        "smiles": "CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
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        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-tryptophanamide",
            "MetaCyc: N-ACETYL-TRYPTOPHANAMIDE"
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        "comprised_of": null,
        "deltag": 126.38,
        "deltagerr": 1.18,
        "formula": "C13H15N3O2",
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        "linked_compound": null,
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        "name": "N-acetyl-tryptophanamide",
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        "abbreviation": "N-ACETYLNEURAMINATE",
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            "BiGG: acnam",
            "BrachyCyc: N-ACETYLNEURAMINATE",
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        "comprised_of": null,
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        "linked_compound": "cpd00232",
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        "name": "N-ACETYLNEURAMINATE",
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        "smiles": "CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO",
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        "abbreviation": "N-ACETYLNEURAMINATE-GLYCOSIDES",
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        "linked_compound": null,
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        "name": "N-ACETYLNEURAMINATE-GLYCOSIDES",
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        "abbreviation": "N-ACETYLPEPTIDE",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: N-ACETYLPEPTIDE",
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            "CornCyc: N-ACETYLPEPTIDE",
            "MetaCyc: N-ACETYLPEPTIDE",
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        "mass": 10000000.0,
        "name": "N-ACETYLPEPTIDE",
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "N-ACYL-D-AMINO-ACID",
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            "MetaCyc: N-ACYL-D-AMINO-ACID"
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        "charge": -1,
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        "smiles": "*C(=O)N[C@H](*)C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "N-ACYL-D-ASPARTATE",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4NO5R",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-ACYL-D-ASPARTATE",
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        "pka": "1:6:16.65;1:9:4.73;1:11:2.92",
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        "smiles": "*C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "N-Acetoxy-Arylamines",
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        "aliases": [
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            "EcoCyc: N-Acetoxy-Arylamines",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acetoxy-Arylamines",
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        "pka": "1:9:13.92",
        "pkb": "1:9:4.30;1:10:-3.72",
        "smiles": "*c1c(*)c(*)c(NOC(C)=O)c(*)c1*",
        "source": "Primary Database"
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        "abbreviation": "N-Acetyl-2-Arylethylamines",
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            "MetaCyc: N-Acetyl-2-Arylethylamines"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acetyl-2-Arylethylamines",
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        "smiles": "*CCNC(C)=O",
        "source": "Primary Database"
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        "abbreviation": "N-Acetyl-Peptides",
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        "aliases": [
            "AraCyc: N-Acetyl-Peptides",
            "ChlamyCyc: N-Acetyl-Peptides",
            "CornCyc: N-Acetyl-Peptides",
            "MetaCyc: N-Acetyl-Peptides",
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "N-Acetyl-Peptides",
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        "source": "Primary Database"
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    {
        "abbreviation": "N-Acetyl-beta-D-Hexosaminides",
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        "aliases": [
            "Name: N-Acetyl-beta-D-Hexosaminides",
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            "EcoCyc: N-Acetyl-beta-D-Hexosaminides",
            "MaizeCyc: N-Acetyl-beta-D-Hexosaminides",
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acetyl-beta-D-Hexosaminides",
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        "abbreviation": "N-Acetylarylalkylamines",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetylarylalkylamines",
            "MetaCyc: N-Acetylarylalkylamines"
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        "charge": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acetylarylalkylamines",
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        "smiles": "*NC(C)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "N-Acylated-Amino-Acids",
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        "aliases": [
            "Name: N-Acylated-Amino-Acids",
            "AraCyc: N-Acylated-Amino-Acids",
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            "ChlamyCyc: N-Acylated-Amino-Acids",
            "CornCyc: N-Acylated-Amino-Acids",
            "MetaCyc: N-Acylated-Amino-Acids"
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        "charge": -1,
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        "deltagerr": 10000000.0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acylated-Amino-Acids",
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        "pkb": "1:5:2.37",
        "smiles": "*C(=O)NC(*)C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "N-Acylethanolamines",
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        "aliases": [
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            "MetaCyc: N-Acylethanolamines"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acylethanolamines",
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        "smiles": "*C(=O)NCCO",
        "source": "Primary Database"
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    {
        "abbreviation": "N-Acylphosphatidylethanolamines",
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        "aliases": [
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        "formula": "C8H10NO9PR3",
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        "mass": 10000000.0,
        "name": "N-Acylphosphatidylethanolamines",
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        "source": "Primary Database"
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        "abbreviation": "N-Alkylglycine",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Alkylglycine",
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        "smiles": "*[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "N-benzoyl-D-arginine",
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        "aliases": [
            "Name: N-benzoyl-D-arginine",
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        "formula": "C13H18N4O3",
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        "mass": 278.0,
        "name": "N-benzoyl-D-arginine",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:17:15.17;1:20:3.41",
        "pkb": "1:14:12.07;1:16:-0.63;1:18:-1.37",
        "smiles": "NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "N-benzoyl-D-arginine-1-4-nitroaniline",
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        "aliases": [
            "Name: N-benzoyl-D-arginine-1-4-nitroaniline",
            "MetaCyc: N-BENZOYL-D-ARGININE-1-4-NITROANILINE"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-benzoyl-D-arginine-1-4-nitroaniline",
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        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "N-bromosuccinimide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-bromosuccinimide",
            "EcoCyc: N-BROMOSUCCINIMIDE",
            "MetaCyc: N-BROMOSUCCINIMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4BrNO2",
        "id": "cpd27585",
        "inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "N-bromosuccinimide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=C1CCC(=O)N1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-carbamoyl-D-phenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-carbamoyl-D-phenylglycine",
            "MetaCyc: N-CARBAMOYL-D-PHENYLGLYCINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.2,
        "deltagerr": 1.61,
        "formula": "C9H9N2O3",
        "id": "cpd27586",
        "inchikey": "RKYHFLJACVNDIB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0,
        "name": "N-carbamoyl-D-phenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.07;1:12:3.94",
        "pkb": "1:14:-3.61",
        "smiles": "NC(=O)N(CC(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-carbamoyl-p-hydroxy-D-phenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-carbamoyl-4-hydroxy-D-phenylglycine; N-carbamoyl-p-hydroxy-D-phenylglycine",
            "MetaCyc: N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.17,
        "deltagerr": 1.14,
        "formula": "C9H9N2O4",
        "id": "cpd27587",
        "inchikey": "GSHIDXLOTQDUAV-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "N-carbamoyl-p-hydroxy-D-phenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.04;1:12:9.49;1:14:3.40",
        "pkb": "1:12:-5.96;1:15:-2.84",
        "smiles": "NC(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-carbamoylcadaverine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-carbamoylcadaverine",
            "MetaCyc: N-CARBAMOYLCADAVERINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 123.14,
        "deltagerr": 0.96,
        "formula": "C6H16N3O",
        "id": "cpd27588",
        "inchikey": "BBIWNJLSQRLGTF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.0,
        "name": "N-carbamoylcadaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.90",
        "pkb": "1:7:10.21;1:10:-1.73",
        "smiles": "NC(=O)NCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-carbamoyldiaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N-carbamoyldiaminopropane",
            "MetaCyc: N-CARBAMOYLDIAMINOPROPANE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 80.82,
        "deltagerr": 0.93,
        "formula": "C4H12N3O",
        "id": "cpd27589",
        "inchikey": "MXURTTXZWPAHAH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.0,
        "name": "N-carbamoyldiaminopropane",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.78",
        "pkb": "1:5:9.77;1:8:-1.75",
        "smiles": "NC(=O)NCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-carbamoyl glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-carbamoyl glycine; N-carbamoylglycine; carbamoyl glycine; carbamyl-glycine",
            "AraCyc: N-CARBAMOYLGLYCINE",
            "CornCyc: N-CARBAMOYLGLYCINE",
            "MaizeCyc: N-CARBAMOYLGLYCINE",
            "MetaCyc: N-CARBAMOYLGLYCINE",
            "PoplarCyc: N-CARBAMOYLGLYCINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.5,
        "deltagerr": 0.82,
        "formula": "C3H5N2O3",
        "id": "cpd27590",
        "inchikey": "KZVRXPPUJQRGFN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.0,
        "name": "N-carbamoyl glycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.93;1:6:3.64",
        "pkb": "1:8:-2.74",
        "smiles": "NC(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Carbamoyl-D-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbamoyl-D-Amino-Acids",
            "MetaCyc: N-Carbamoyl-D-Amino-Acids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4N2O3R",
        "id": "cpd27591",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Carbamoyl-D-Amino-Acids",
        "notes": [
            "GC"
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        "pka": "1:5:14.67;1:7:3.33",
        "pkb": "1:8:-2.44",
        "smiles": "*[C@@H](NC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Carbamoyl-L-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Carbamoyl-L-Amino-Acids",
            "MetaCyc: N-Carbamoyl-L-Amino-Acids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4N2O3R",
        "id": "cpd27592",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Carbamoyl-L-Amino-Acids",
        "notes": [
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        "pka": "1:5:14.67;1:7:3.33",
        "pkb": "1:8:-2.44",
        "smiles": "*[C@H](NC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-delta-(phosphonoacetyl)-L-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-delta-(phosphonoacetyl)-L-ornithine",
            "AraCyc: N-DELTA-PHOSPHONOACETYL-L-ORNITHINE",
            "EcoCyc: N-DELTA-PHOSPHONOACETYL-L-ORNITHINE",
            "MetaCyc: N-DELTA-PHOSPHONOACETYL-L-ORNITHINE",
            "PlantCyc: N-DELTA-PHOSPHONOACETYL-L-ORNITHINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.95,
        "deltagerr": 1.8,
        "formula": "C7H14N2O6P",
        "id": "cpd27593",
        "inchikey": "FCIHAQFHXJOLIF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "N-delta-(phosphonoacetyl)-L-ornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.85;1:12:2.30;1:13:8.29;1:14:1.48",
        "pkb": "1:8:9.28;1:10:-6.24",
        "smiles": "[NH3+]C(CCCNC(=O)CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(formyl-hydroxy-amino)acetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(formyl-hydroxy-amino)acetic acid; N-formyl-N-hydroxy-aminoacetate; N-formyl-N-hydroxyglycine",
            "MetaCyc: N-FORMYL-N-HYDROXY-AMINOACETATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -143.28,
        "deltagerr": 1.22,
        "formula": "C3H4NO4",
        "id": "cpd27594",
        "inchikey": "URJHVPKUWOUENU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.0,
        "name": "2-(formyl-hydroxy-amino)acetic acid",
        "notes": [
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            "EQ"
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        "pka": "1:7:3.28;1:8:8.17",
        "pkb": "1:5:-7.68;1:8:-5.95",
        "smiles": "O=CN(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Formyl-L-kynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Formyl-L-kynurenine; N-formylkynurenine",
            "BiGG: Lfmkynr",
            "ChlamyCyc: N-FORMYLKYNURENINE",
            "MetaCyc: N-FORMYLKYNURENINE",
            "RiceCyc: N-FORMYLKYNURENINE",
            "SorghumCyc: N-FORMYLKYNURENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.76,
        "deltagerr": 1.31,
        "formula": "C11H12N2O4",
        "id": "cpd27595",
        "inchikey": "BYHJHXPTQMMKCA-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.0,
        "name": "N-Formyl-L-kynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.19;1:13:13.97;1:16:1.65",
        "pkb": "1:12:8.96;1:14:-4.51;1:15:-8.16",
        "smiles": "[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Glycans",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: N-Glycans"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N3O8R3",
        "id": "cpd27596",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Glycans",
        "notes": [
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        ],
        "pka": "1:14:12.18;1:15:11.10;1:16:14.63;1:20:13.45",
        "pkb": "1:13:4.22;1:16:-2.98;1:17:-1.52;1:18:-2.90;1:19:-4.28;1:20:-3.48",
        "smiles": "*N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]1NC(C)=O)C(=O)O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-Arylamines",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-Arylamines",
            "EcoCyc: N-Hydroxy-Arylamines",
            "MetaCyc: N-Hydroxy-Arylamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2NOR5",
        "id": "cpd27597",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Hydroxy-Arylamines",
        "notes": [
            "GC"
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        "pka": "1:7:16.60;1:8:15.30",
        "pkb": "1:7:5.52;1:8:-2.67",
        "smiles": "*c1c(*)c(*)c(NO)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-N-carbamoyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-N-carbamoyl-D-alanine; methyl-carbamoyl-D-alanine",
            "MetaCyc: N-METHYL-N-CARBAMOYL-D-ALANINE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.96,
        "deltagerr": 1.46,
        "formula": "C5H9N2O3",
        "id": "cpd27598",
        "inchikey": "PSXXKGJXVFZKFB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.0,
        "name": "N-methyl-N-carbamoyl-D-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.77;1:8:3.91",
        "pkb": "1:10:-2.38",
        "smiles": "CC(C(=O)[O-])N(C)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methylhydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Methylhydroxylamine; N-methylhydroxylamine",
            "MetaCyc: N-METHYLHYDROXYLAMINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.65,
        "deltagerr": 0.54,
        "formula": "CH5NO",
        "id": "cpd27599",
        "inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 47.0,
        "name": "Methylhydroxylamine",
        "notes": [
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        ],
        "pka": "1:3:16.82",
        "pkb": "1:2:4.89;1:3:-7.61",
        "smiles": "CNO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Malonyl-L-Cysteine-S-Conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Malonyl-L-Cysteine-S-Conjugate",
            "AraCyc: N-Malonyl-L-Cysteine-S-Conjugate",
            "MetaCyc: N-Malonyl-L-Cysteine-S-Conjugate",
            "PlantCyc: N-Malonyl-L-Cysteine-S-Conjugate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6NO5RS",
        "id": "cpd27600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Malonyl-L-Cysteine-S-Conjugate",
        "notes": [
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        "pka": "1:7:13.04;1:9:3.49;1:12:2.81",
        "pkb": "1:8:-6.07",
        "smiles": "*SC[C@H](NC(=O)CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methyl-L-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: N-Methyl-L-Amino-Acids"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R",
        "id": "cpd27601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Methyl-L-Amino-Acids",
        "notes": [
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        "pka": "1:5:1.88",
        "pkb": "1:4:11.85",
        "smiles": "*[C@H]([NH2+]C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-prenylagmatine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-prenylagmatine",
            "CornCyc: N-PRENYLAGMATINE",
            "MetaCyc: N-PRENYLAGMATINE",
            "PlantCyc: N-PRENYLAGMATINE",
            "SoyCyc: N-PRENYLAGMATINE"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 277.38,
        "deltagerr": 1.34,
        "formula": "C10H24N4",
        "id": "cpd27602",
        "inchikey": "VACJHYSOFQSYAC-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.0,
        "name": "N-prenylagmatine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:9.79;1:12:12.69;1:13:-0.54",
        "smiles": "CC(C)=CCNC(=[NH2+])NCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(quinolin-8-yl)methanesulfonamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(quinolin-8-yl)methanesulfonamide",
            "EcoCyc: N-QUINOLIN-8-YLMETHANESULFONAMI",
            "MetaCyc: N-QUINOLIN-8-YLMETHANESULFONAMI"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O2S",
        "id": "cpd27603",
        "inchikey": "XYEPUTZVZYUENX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "N-(quinolin-8-yl)methanesulfonamide",
        "notes": [
            "GC"
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        "pka": "1:12:7.25",
        "pkb": "1:11:3.70",
        "smiles": "CS(=O)(=O)Nc1cccc2cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-sulfoheparitin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-sulfoheparitin",
            "MetaCyc: N-SULFOHEPARITIN"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO20R2S3",
        "id": "cpd27604",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-sulfoheparitin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.53;1:14:13.50;1:16:12.84;1:17:2.56;1:22:-1.54;1:23:-2.68;1:28:-2.14",
        "pkb": "1:14:-3.54;1:16:-3.69",
        "smiles": "*O[C@H]1[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H](O*)[C@H](NS(=O)(=O)[O-])[C@H]2O)O[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Substituted-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Substituted-Amino-Acids",
            "AraCyc: N-Substituted-Amino-Acids",
            "BrachyCyc: N-Substituted-Amino-Acids",
            "ChlamyCyc: N-Substituted-Amino-Acids",
            "CornCyc: N-Substituted-Amino-Acids",
            "MetaCyc: N-Substituted-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3NO2R2",
        "id": "cpd27605",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Substituted-Amino-Acids",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.74",
        "pkb": "1:3:11.02",
        "smiles": "*[NH2+]C(*)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Substituted-Aminoacyl-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Substituted-Aminoacyl-tRNA",
            "AraCyc: N-Substituted-Aminoacyl-tRNA",
            "BrachyCyc: N-Substituted-Aminoacyl-tRNA",
            "ChlamyCyc: N-Substituted-Aminoacyl-tRNA",
            "CornCyc: N-Substituted-Aminoacyl-tRNA",
            "MetaCyc: N-Substituted-Aminoacyl-tRNA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H36N12O22P3R3",
        "id": "cpd27606",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Substituted-Aminoacyl-tRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.79;1:18:0.47;1:19:2.01",
        "pkb": "1:54:4.08;1:62:-1.05;1:63:4.99;1:64:-7.46;1:67:7.56",
        "smiles": "*[NH2+]C(*)C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]2[C@@H](COP(=O)([O-])O[C@@H]3[C@@H](COP(=O)([O-])O*)O[C@@H](n4ccc(N)nc4=O)[C@@H]3O)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O)O[C@H]1n1cnc2c(N)ncnc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: N-acetyl-D-galactosamine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd27607",
        "inchikey": "OVRNDRQMDRJTHS-KEWYIRBNSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-acetyl-D-galactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.81;1:10:14.92;1:12:13.45;1:13:14.29;1:14:11.60",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:14:-4.23;1:15:-4.53",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetamido-2-deoxy-D-glucose; GlcNAc; N-Acetyl-D-glucosamine; N-Acetylchitosamine",
            "AraCyc: N-acetyl-D-glucosamine",
            "BiGG: acgam",
            "CornCyc: N-acetyl-D-glucosamine",
            "KEGG: C00140",
            "MetaCyc: N-acetyl-D-glucosamine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.49,
        "deltagerr": 0.61,
        "formula": "C8H15NO6",
        "id": "cpd27608",
        "inchikey": "OVRNDRQMDRJTHS-RTRLPJTCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00122",
        "mass": 10000000.0,
        "name": "N-acetyl-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.29;1:7:11.60;1:9:13.45;1:11:14.92;1:12:12.81",
        "pkb": "1:5:-3.52;1:6:-4.53;1:7:-4.23;1:9:-3.63;1:11:-2.98;1:15:-1.57",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-D-glucosamine-asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-D-glucosamine-asparagine",
            "AraCyc: N-acetyl-D-glucosamine-asparagine",
            "CornCyc: N-acetyl-D-glucosamine-asparagine",
            "MetaCyc: N-acetyl-D-glucosamine-asparagine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-acetyl-D-glucosamine-asparagine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-D-hexosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-D-hexosamines",
            "BrachyCyc: N-acetyl-D-hexosamines",
            "MetaCyc: N-acetyl-D-hexosamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd27610",
        "inchikey": "OVRNDRQMDRJTHS-BKJPEWSUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-acetyl-D-hexosamines",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.81;1:10:14.92;1:12:13.45;1:13:14.29;1:14:11.60",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:14:-4.23;1:15:-4.53",
        "smiles": "CC(=O)NC1C(O)O[C@H](CO)C(O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-a-D-glucosaminyl-glycoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-a-D-glucosaminyl-glycoproteins",
            "MetaCyc: N-acetyl-a-D-glucosaminyl-glycoproteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd27611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-acetyl-a-D-glucosaminyl-glycoproteins",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.79;1:10:14.87;1:12:12.93;1:13:14.20",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:14:-4.16;1:15:-4.97",
        "smiles": "*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-a-D-hexosamine-1-phosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-a-D-hexosamine-1-phosphates",
            "MetaCyc: N-acetyl-a-D-hexosamine-1-phosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -275.66,
        "deltagerr": 0.58,
        "formula": "C8H14NO9P",
        "id": "cpd27612",
        "inchikey": "FZLJPEPAYPUMMR-YVKWHVBHSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.0,
        "name": "N-acetyl-a-D-hexosamine-1-phosphates",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.27;1:10:14.87;1:12:13.01;1:13:14.20;1:15:1.18;1:16:6.24",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:17:-4.54",
        "smiles": "CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-D-hexosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-D-hexosamines",
            "AraCyc: N-acetyl-beta-D-hexosamines",
            "CornCyc: N-acetyl-beta-D-hexosamines",
            "EcoCyc: N-acetyl-beta-D-hexosamines",
            "MaizeCyc: N-acetyl-beta-D-hexosamines",
            "MetaCyc: N-acetyl-beta-D-hexosamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.21,
        "deltagerr": 0.5,
        "formula": "C8H15NO6",
        "id": "cpd27613",
        "inchikey": "OVRNDRQMDRJTHS-YVKWHVBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.0,
        "name": "N-acetyl-beta-D-hexosamines",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.81;1:10:14.92;1:12:13.45;1:13:14.29;1:14:11.60",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:14:-4.23;1:15:-4.53",
        "smiles": "CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-formyl-L-methionyl-tRNAfmet",
        "abstract_compound": null,
        "aliases": [
            "Name: N-formyl-L-methionyl-tRNAfmet",
            "AraCyc: N-formyl-L-methionyl-tRNAfmet",
            "BrachyCyc: N-formyl-L-methionyl-tRNAfmet",
            "ChlamyCyc: N-formyl-L-methionyl-tRNAfmet",
            "CornCyc: N-formyl-L-methionyl-tRNAfmet",
            "MetaCyc: N-formyl-L-methionyl-tRNAfmet"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H43N12O23P3RS",
        "id": "cpd27614",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-formyl-L-methionyl-tRNAfmet",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)[C@H](CCSC)NC=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-terminal-PPK",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-terminal-PPK",
            "MetaCyc: N-methyl-terminal-PPK"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H31N4O3R",
        "id": "cpd27615",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-methyl-terminal-PPK",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.66",
        "pkb": "1:18:10.17;1:20:7.47;1:22:-7.90;1:23:-3.31;1:24:-4.34",
        "smiles": "*C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-terminal-XPK",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-N-terminal-APS-PK-protein; N-methyl-terminal-XPK",
            "MetaCyc: N-methyl-N-terminal-APS-PK-protein; N-methyl-terminal-XPK"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28N4O3R2",
        "id": "cpd27616",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-methyl-terminal-XPK",
        "notes": [
            "GC"
        ],
        "pka": "1:18:12.55",
        "pkb": "1:16:10.17;1:17:8.17;1:20:-7.90;1:21:-3.29;1:22:-4.31",
        "smiles": "*C[C@H]([NH2+]C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-palmitoylglycoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: N-palmitoylglycoproteins",
            "MetaCyc: N-palmitoylglycoproteins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H43N2O2R2",
        "id": "cpd27617",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-palmitoylglycoproteins",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.27",
        "pkb": "1:23:7.63;1:25:-7.60;1:26:-1.08",
        "smiles": "*[NH2+][C@@H](CCCCNC(=O)CCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-sulfo-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "ChlamyCyc: N-sulfo-D-glucosamine",
            "MetaCyc: N-sulfo-D-glucosamine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -290.03,
        "deltagerr": 1.75,
        "formula": "C6H12NO8S",
        "id": "cpd27618",
        "inchikey": "PRDZVHCOEWJPOB-IVMDWMLBSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.0,
        "name": "N-sulfo-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.80;1:8:14.90;1:9:12.97;1:10:14.24;1:11:11.68;1:12:-1.30",
        "pkb": "1:8:-2.98;1:9:-3.63;1:10:-3.53;1:11:-4.24;1:12:-9.93;1:15:-4.39",
        "smiles": "O=S(=O)([O-])N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-terminal-PPK",
        "abstract_compound": null,
        "aliases": [
            "Name: N-terminal-PPK",
            "MetaCyc: N-terminal-PPK"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H29N4O3R",
        "id": "cpd27619",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-terminal-PPK",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.62",
        "pkb": "1:17:10.25;1:18:9.42;1:21:-7.90;1:22:-3.32;1:23:-4.34",
        "smiles": "*C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-terminal-XPK",
        "abstract_compound": null,
        "aliases": [
            "Name: N-terminal-APS-PK-protein; N-terminal-XPK",
            "MetaCyc: N-terminal-APS-PK-protein; N-terminal-XPK"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26N4O3R2",
        "id": "cpd27620",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-terminal-XPK",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.53",
        "pkb": "1:15:10.17;1:16:7.73;1:19:-7.90;1:20:-3.41;1:21:-4.93",
        "smiles": "*C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-methyladenine",
            "EcoCyc: N1-METHYLADENINE",
            "MetaCyc: N1-METHYLADENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.79,
        "deltagerr": 0.67,
        "formula": "C6H7N5",
        "id": "cpd27621",
        "inchikey": "HPZMWTNATZPBIH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "N1-methyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-9.80;1:8:-3.31;1:10:0.84",
        "smiles": "Cn1cnc2ncnc-2c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-MeAdenine57-MeAdenine58-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-MeAdenine57-MeAdenine58-tRNAs",
            "MetaCyc: N1-MeAdenine57-MeAdenine58-tRNAs"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26N10O22P5R2",
        "id": "cpd27622",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N1-MeAdenine57-MeAdenine58-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:35:2.19;1:39:2.63;1:42:3.49;1:44:3.01;1:46:0.88",
        "pkb": "1:23:6.02;1:24:5.42;1:28:-3.19",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(C)cnc32)[C@H](O)[C@@H]1OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(C)cnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-methylguanine2535-in-23S-rRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-methylguanine2535-in-23S-rRNA",
            "MetaCyc: N1-methylguanine2535-in-23S-rRNA"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd27623",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N1-methylguanine2535-in-23S-rRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.59;1:20:3.01;1:24:2.42",
        "pkb": "1:12:-5.61;1:13:1.39;1:14:-2.82;1:17:-3.87;1:26:-4.71",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-Methyladenine-containing-rRNAs",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: N2-Methyladenine-containing-rRNAs",
            "MetaCyc: N2-Methyladenine-containing-rRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd27624",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N2-Methyladenine-containing-rRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.84;1:17:12.59;1:18:2.39;1:23:2.01",
        "pkb": "1:12:-6.10;1:13:-0.22;1:14:5.89;1:15:-6.39;1:17:-3.87;1:25:-4.96",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-Acetal-deoxystreptamine-antib",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-Acetal-deoxystreptamine-antib",
            "MetaCyc: N3-Acetal-deoxystreptamine-antib"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15N2O4R2",
        "id": "cpd27625",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N3-Acetal-deoxystreptamine-antib",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.99;1:14:13.25",
        "pkb": "1:9:9.01;1:11:-1.31;1:12:-5.10;1:13:-4.24;1:14:-3.56",
        "smiles": "*OC1[C@@H](NC(C)=O)C[C@@H]([NH3+])C(O*)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-methylcytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-methylcytosine",
            "EcoCyc: N3-METHYLCYTOSINE",
            "MetaCyc: N3-METHYLCYTOSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -3.0,
        "deltagerr": 1.43,
        "formula": "C5H8N3O",
        "id": "cpd27626",
        "inchikey": "UPHQQDZIRIHPHU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.0,
        "name": "N3-methylcytosine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.07;1:7:8.52",
        "pkb": "",
        "smiles": "C[n+]1c(N)cc[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GnGn-GP",
        "abstract_compound": null,
        "aliases": [
            "Name: GnGn-GP; GnGn-glycopeptide; N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-N-acetyl-beta-D-glucosaminyl}asparagine",
            "AraCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12",
            "BrachyCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12",
            "ChlamyCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12",
            "CornCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12",
            "MetaCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -346.63,
        "deltagerr": 3.78,
        "formula": "C54H90N6O38",
        "id": "cpd27627",
        "inchikey": "UPORYLBXQJDYFC-ICWZTDRPSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1430.0,
        "name": "GnGn-GP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:12.96;1:57:12.24;1:58:11.16;1:59:11.95;1:60:11.63;1:83:12.55;1:85:1.57",
        "pkb": "1:55:8.43;1:83:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](NC(=O)CC([NH3+])C(=O)[O-])[C@H](NC(C)=O)[C@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N(4)-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,3)]-N-acetyl-beta-D-glucosaminyl}asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(4)-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,3)]-N-acetyl-beta-D-glucosaminyl}asparagine; N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F",
            "AraCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F",
            "BrachyCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F",
            "ChlamyCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F",
            "CornCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F",
            "MetaCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H99N6O41R2",
        "id": "cpd27628",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1576.0,
        "name": "N(4)-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,3)]-N-acetyl-beta-D-glucosaminyl}asparagine",
        "notes": [
            "GC"
        ],
        "pka": "1:62:12.29;1:63:10.84;1:64:11.78;1:65:12.04;1:66:11.45;1:91:12.96;1:92:12.57",
        "pkb": "1:61:6.93;1:91:-3.95;1:92:-3.95",
        "smiles": "*[NH2+]C(CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,6)]-N-acetyl-beta-D-glucosaminyl}asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6; N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,6)]-N-acetyl-beta-D-glucosaminyl}asparagine",
            "MetaCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H99N6O41R2",
        "id": "cpd27629",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1576.0,
        "name": "N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,6)]-N-acetyl-beta-D-glucosaminyl}asparagine",
        "notes": [
            "GC"
        ],
        "pka": "1:62:12.02;1:63:12.28;1:64:10.83;1:65:11.76;1:66:11.43;1:91:12.95;1:92:12.56",
        "pkb": "1:61:6.93;1:91:-3.95;1:92:-3.95",
        "smiles": "*[NH2+][C@@H](CC(=O)N[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GnGnX-GP",
        "abstract_compound": null,
        "aliases": [
            "Name: GnGnX-GP; GnGnX-glycopeptide; N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X; N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-[beta-D-xylosyl-(1,2)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-N-acetyl-beta-D-glucosaminyl}asparagine",
            "AraCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X",
            "BrachyCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X",
            "CornCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X",
            "MaizeCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X",
            "MetaCyc: N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C59H97N6O41R2",
        "id": "cpd27630",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1562.0,
        "name": "GnGnX-GP",
        "notes": [
            "GC"
        ],
        "pka": "1:61:12.08;1:62:12.36;1:63:10.82;1:64:11.80;1:65:11.45;1:90:13.21;1:91:12.70",
        "pkb": "1:60:6.93;1:90:-3.69;1:91:-3.95",
        "smiles": "*[NH2+][C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-ACYL-L-ORNITHINE",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-ACYL-L-ORNITHINE",
            "MetaCyc: N5-ACYL-L-ORNITHINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N2O3R",
        "id": "cpd27631",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N5-ACYL-L-ORNITHINE",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.09;1:11:1.55",
        "pkb": "1:7:9.23;1:9:2.24",
        "smiles": "*C(=O)NCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-ACYL-L-ORNITHINE-ESTER",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-ACYL-L-ORNITHINE-ESTER",
            "MetaCyc: N5-ACYL-L-ORNITHINE-ESTER"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N2O3R2",
        "id": "cpd27632",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N5-ACYL-L-ORNITHINE-ESTER",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.25",
        "pkb": "1:7:7.16;1:9:2.23;1:10:-6.83",
        "smiles": "*OC(=O)[C@@H]([NH3+])CCCNC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-Formyl-THF-Glu",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: N5-Formyl-THF-Glu"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H21N7O6R",
        "id": "cpd27633",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N5-Formyl-THF-Glu",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.09;1:22:19.95;1:24:15.95;1:25:14.98;1:33:2.47",
        "pkb": "1:21:-9.06;1:22:3.11;1:25:-7.16;1:26:4.58;1:30:-2.05",
        "smiles": "[*-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3[nH]c(N)nc(=O)c3N2C=O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Alkylaminopurine",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: N6-Alkylaminopurine",
            "CornCyc: N6-Alkylaminopurine",
            "MetaCyc: N6-Alkylaminopurine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4N5R",
        "id": "cpd27634",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N6-Alkylaminopurine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.17;1:9:10.03",
        "pkb": "1:6:-9.14;1:7:-0.50;1:8:4.32;1:10:-8.12",
        "smiles": "*Nc1ncnc2[nH]cnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Alkylaminopurine-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Alkylaminopurine-glucoside",
            "AraCyc: N6-Alkylaminopurine-glucoside",
            "CornCyc: N6-Alkylaminopurine-glucoside",
            "MetaCyc: N6-Alkylaminopurine-glucoside"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14N5O5R",
        "id": "cpd27635",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N6-Alkylaminopurine-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.76;1:17:15.04;1:18:13.27;1:19:14.43;1:20:12.36",
        "pkb": "1:12:-7.52;1:13:3.61;1:15:-2.67;1:17:-2.98;1:18:-3.65;1:19:-3.67;1:20:-3.85",
        "smiles": "*Nc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-O-disulfo-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-O-disulfo-D-glucosamine",
            "MetaCyc: N6-O-disulfo-D-glucosamine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -404.53,
        "deltagerr": 1.85,
        "formula": "C6H11NO11S2",
        "id": "cpd27636",
        "inchikey": "DQTRACMFIGDHSN-IVMDWMLBSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.0,
        "name": "N6-O-disulfo-D-glucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:8.80;1:8:12.98;1:9:14.44;1:10:11.68;1:12:-1.45;1:15:-2.32",
        "pkb": "1:8:-3.64;1:9:-3.53;1:10:-4.24;1:18:-4.39",
        "smiles": "O=S(=O)([O-])N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6N6-Dimethyladenine-Containing-rRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: N6N6-Dimethyladenine-Containing-rRNAs",
            "EcoCyc: N6N6-Dimethyladenine-Containing-rRNAs",
            "MetaCyc: N6N6-Dimethyladenine-Containing-rRNAs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": "C12H15N5O10P2R2",
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            "ChlamyCyc: NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO",
            "CornCyc: NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO",
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        "name": "Neoagaro-oligosaccharides",
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            "AraCyc: Nitriles",
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        "smiles": "*C#N",
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    {
        "abbreviation": "Nitroalkanes",
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        "deltagerr": 10000000.0,
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        "name": "Nitroalkanes",
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        "smiles": "*[N+](=O)[O-]",
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    {
        "abbreviation": "Nitroaromatic-Ox-Compounds",
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        "abbreviation": "Nitroaromatic-Red-Compounds",
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        "abbreviation": "Nitrogen-reductases",
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        "formula": "HR",
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        "name": "Nitrogen-reductases",
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        "pka": "",
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        "smiles": "[*H]",
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    {
        "abbreviation": "No-Alkenyl-Thiohydroximate-O-Sulfates",
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            "MetaCyc: No-Alkenyl-Thiohydroximate-O-Sulfates",
            "PlantCyc: No-Alkenyl-Thiohydroximate-O-Sulfates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNO4RS2",
        "id": "cpd27675",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "No-Alkenyl-Thiohydroximate-O-Sulfates",
        "notes": [
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        ],
        "pka": "1:3:-3.81;1:7:5.77",
        "pkb": "1:2:2.83",
        "smiles": "*/C([S-])=[NH+]\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-Galactosylated-Galactose-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-Galactosylated-Galactose-Acceptors",
            "AraCyc: Non-Galactosylated-Galactose-Acceptors",
            "BrachyCyc: Non-Galactosylated-Galactose-Acceptors",
            "ChlamyCyc: Non-Galactosylated-Galactose-Acceptors",
            "CornCyc: Non-Galactosylated-Galactose-Acceptors",
            "MetaCyc: Non-Galactosylated-Galactose-Acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd27676",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-Galactosylated-Galactose-Acceptors",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-Glucosylated-Glucose-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-Glucosylated-Glucose-Acceptors",
            "AraCyc: Non-Glucosylated-Glucose-Acceptors",
            "BrachyCyc: Non-Glucosylated-Glucose-Acceptors",
            "CornCyc: Non-Glucosylated-Glucose-Acceptors",
            "EcoCyc: Non-Glucosylated-Glucose-Acceptors",
            "MetaCyc: Non-Glucosylated-Glucose-Acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd27677",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-Glucosylated-Glucose-Acceptors",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-Glucur-Glucuronoside-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-Glucur-Glucuronoside-Acceptors",
            "MetaCyc: Non-Glucur-Glucuronoside-Acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HR",
        "id": "cpd27678",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-Glucur-Glucuronoside-Acceptors",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-Glutamylated-Glutamyl-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-Glutamylated-Glutamyl-Acceptors",
            "MetaCyc: Non-Glutamylated-Glutamyl-Acceptors"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3NR",
        "id": "cpd27679",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-Glutamylated-Glutamyl-Acceptors",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:7.20",
        "smiles": "*[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-Rhamonsylated-Rhamnosyl-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-Rhamonsylated-Rhamnosyl-Acceptors",
            "CornCyc: Non-Rhamonsylated-Rhamnosyl-Acceptors",
            "MetaCyc: Non-Rhamonsylated-Rhamnosyl-Acceptors",
            "PlantCyc: Non-Rhamonsylated-Rhamnosyl-Acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd27680",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-Rhamonsylated-Rhamnosyl-Acceptors",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.79",
        "pkb": "1:1:-1.14",
        "smiles": "*O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Non-polar-amino-acids",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-polar-amino-acids",
            "MetaCyc: Non-polar-amino-acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27681",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-polar-amino-acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nonmethylated-Ribosomal-Protein-L11s",
        "abstract_compound": null,
        "aliases": [
            "Name: Nonmethylated-Ribosomal-Protein-L11s",
            "AraCyc: Nonmethylated-Ribosomal-Protein-L11s",
            "CornCyc: Nonmethylated-Ribosomal-Protein-L11s",
            "EcoCyc: Nonmethylated-Ribosomal-Protein-L11s",
            "MetaCyc: Nonmethylated-Ribosomal-Protein-L11s"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27682",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nonmethylated-Ribosomal-Protein-L11s",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Norovirus-ORF1",
        "abstract_compound": null,
        "aliases": [
            "Name: Norovirus-ORF1",
            "MetaCyc: Norovirus-ORF1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27683",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Norovirus-ORF1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleobases-in-DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleobases-in-DNA",
            "EcoCyc: Nucleobases-in-DNA",
            "MetaCyc: Nucleobases-in-DNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HR",
        "id": "cpd27684",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nucleobases-in-DNA",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside-Diphosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside-Diphosphates",
            "AraCyc: Nucleoside-Diphosphates",
            "BrachyCyc: Nucleoside-Diphosphates",
            "ChlamyCyc: Nucleoside-Diphosphates",
            "CornCyc: Nucleoside-Diphosphates",
            "MetaCyc: Nucleoside-Diphosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O9P2R2",
        "id": "cpd27685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nucleoside-Diphosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.66;1:8:1.77;1:9:7.42;1:11:3.21",
        "pkb": "1:6:-3.39;1:12:-4.13",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside-Monophosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside-Monophosphates",
            "AraCyc: Nucleoside-Monophosphates",
            "BrachyCyc: Nucleoside-Monophosphates",
            "ChlamyCyc: Nucleoside-Monophosphates",
            "CornCyc: Nucleoside-Monophosphates",
            "MetaCyc: Nucleoside-Monophosphates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O6PR2",
        "id": "cpd27686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nucleoside-Monophosphates",
        "notes": [
            "GC"
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        "pka": "1:6:13.66;1:7:1.24;1:9:6.27",
        "pkb": "1:6:-3.39;1:10:-4.13",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleoside-Triphosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleoside-Triphosphates",
            "AraCyc: Nucleoside-Triphosphates",
            "BrachyCyc: Nucleoside-Triphosphates",
            "ChlamyCyc: Nucleoside-Triphosphates",
            "CornCyc: Nucleoside-Triphosphates",
            "MetaCyc: Nucleoside-Triphosphates"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O12P3R2",
        "id": "cpd27687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nucleoside-Triphosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.66;1:8:2.53;1:9:7.42;1:11:3.30;1:13:0.90",
        "pkb": "1:6:-3.39;1:14:-4.13",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleosides",
            "BrachyCyc: Nucleosides",
            "EcoCyc: Nucleosides",
            "MetaCyc: Nucleosides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O3R2",
        "id": "cpd27688",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nucleosides",
        "notes": [
            "GC"
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        "pka": "1:6:14.74;1:7:13.61",
        "pkb": "1:6:-2.98;1:7:-3.39;1:8:-4.13",
        "smiles": "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: Nucleotides",
            "BrachyCyc: Nucleotides",
            "ChlamyCyc: Nucleotides",
            "MetaCyc: Nucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H6O3R4",
        "id": "cpd27689",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nucleotides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-4.22;1:7:-4.71;1:8:-3.72",
        "smiles": "*OC[C@H]1O[C@@H](*)[C@H](*)[C@@H]1O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Acyl-L-Carnitines",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Acyl-L-Carnitines",
            "CornCyc: O-Acyl-L-Carnitines",
            "MetaCyc: O-Acyl-L-Carnitines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO4R",
        "id": "cpd27690",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "O-Acyl-L-Carnitines",
        "notes": [
            "GC"
        ],
        "pka": "1:12:3.49",
        "pkb": "1:10:-5.27",
        "smiles": "*C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-D-glucosyl-5-hydroxyl-L-lysine-procollagen",
        "abstract_compound": null,
        "aliases": [
            "Name: O-D-glucosyl-5-hydroxyl-L-lysine-procollagen",
            "MetaCyc: O-D-GLUCOSYL-5-HYDROXYL-L-LYSINE-PROCOLL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27691",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "O-D-glucosyl-5-hydroxyl-L-lysine-procollagen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-D-MANNOSYL-PROTEIN",
        "abstract_compound": null,
        "aliases": [
            "Name: O-D-MANNOSYL-PROTEIN",
            "BrachyCyc: O-D-MANNOSYL-PROTEIN",
            "ChlamyCyc: O-D-MANNOSYL-PROTEIN",
            "MetaCyc: O-D-MANNOSYL-PROTEIN",
            "SoyCyc: O-D-MANNOSYL-PROTEIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15NO7R3",
        "id": "cpd27692",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "O-D-MANNOSYL-PROTEIN",
        "notes": [
            "GC"
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        "pka": "1:4:19.09;1:12:15.03;1:13:13.20;1:14:14.42;1:15:12.21",
        "pkb": "1:10:7.61;1:12:-2.98;1:13:-3.65;1:14:-3.68;1:15:-3.95;1:16:-6.34;1:17:-4.39",
        "smiles": "*[NH2+][C@H](C(*)=O)C(*)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "o-formaminoacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: o-formaminoacetophenone",
            "MetaCyc: O-FORMAMINOACETOPHENONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.87,
        "deltagerr": 1.28,
        "formula": "C9H9NO2",
        "id": "cpd27693",
        "inchikey": "WAEJUYSDAMMJMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0,
        "name": "o-formaminoacetophenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.90;1:10:13.98",
        "pkb": "1:11:-4.51;1:12:-7.59",
        "smiles": "CC(=O)c1ccccc1NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Glucosylsterols",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Glucosylsterols",
            "AraCyc: O-Glucosylsterols",
            "BrachyCyc: O-Glucosylsterols",
            "ChlamyCyc: O-Glucosylsterols",
            "CornCyc: O-Glucosylsterols",
            "MetaCyc: O-Glucosylsterols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H41O6R",
        "id": "cpd27694",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "O-Glucosylsterols",
        "notes": [
            "GC"
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        "pka": "1:26:15.03;1:27:13.20;1:28:14.42;1:29:12.21",
        "pkb": "1:26:-2.98;1:27:-3.65;1:28:-3.68;1:29:-3.95;1:30:-4.07;1:31:-4.94",
        "smiles": "*C1CCC2C3CCC4CC(OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Sialoglycoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Sialoglycoproteins",
            "AraCyc: O-Sialoglycoproteins",
            "CornCyc: O-Sialoglycoproteins",
            "MetaCyc: O-Sialoglycoproteins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5N2O3R4",
        "id": "cpd27695",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "O-Sialoglycoproteins",
        "notes": [
            "GC"
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        "pka": "1:5:14.35",
        "pkb": "1:6:-6.96;1:10:9.76;1:11:-2.39",
        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](*)C(=O)O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-ureidohomoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-(carbamoylamino)-L-homoserine; O-ureido-L-homoserine; O-ureidohomoserine",
            "AraCyc: O-UREIDOHOMOSERINE",
            "BrachyCyc: O-UREIDOHOMOSERINE",
            "ChlamyCyc: O-UREIDOHOMOSERINE",
            "CornCyc: O-UREIDOHOMOSERINE",
            "MetaCyc: O-UREIDOHOMOSERINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.69,
        "deltagerr": 1.08,
        "formula": "C5H11N3O4",
        "id": "cpd27696",
        "inchikey": "SFYVZOSIAIZWQU-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.0,
        "name": "O-ureidohomoserine",
        "notes": [
            "GC"
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        "mass": 10000000.0,
        "name": "Octapeptides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Oleoyl-ACPs",
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        "aliases": [
            "Name: Oleoyl-ACPs; a (9Z)-octadec-9-enoyl-[acp]; an oleoyl-ACP; an oleoyl-[acp]; an oleoyl-[acyl-carrier-protein]",
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            "BrachyCyc: Oleoyl-ACPs",
            "ChlamyCyc: Oleoyl-ACPs",
            "CornCyc: Oleoyl-ACPs",
            "MetaCyc: Oleoyl-ACPs"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C29H52N2O8PRS",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oleoyl-ACPs",
        "notes": [
            "GC"
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        "pka": "1:32:15.89;1:33:15.32;1:35:12.69;1:40:18.58;1:47:1.87",
        "pkb": "1:34:-2.01;1:35:-3.81;1:43:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "Oleoyl-groups",
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            "Name: Oleoyl-lipid",
            "AraCyc: Oleoyl-groups",
            "BrachyCyc: Oleoyl-groups",
            "CornCyc: Oleoyl-groups",
            "MaizeCyc: Oleoyl-groups",
            "MetaCyc: Oleoyl-groups; Oleoyl-lipid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H33OR",
        "id": "cpd27717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oleoyl-groups",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "1:19:-7.46",
        "smiles": "*C(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
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        "abbreviation": "Oligo-ADP-Rib",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Oligo-ADP-Rib",
            "CornCyc: Oligo-ADP-Rib",
            "MetaCyc: Oligo-ADP-Rib"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligo-ADP-Rib",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Oligomers-Of-16beta-D-Glucans",
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            "MetaCyc: Oligomers-Of-16beta-D-Glucans"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20O11R2",
        "id": "cpd27719",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligomers-Of-16beta-D-Glucans",
        "notes": [
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        ],
        "pka": "1:14:15.04;1:15:14.46;1:16:13.50;1:17:13.00;1:18:12.45;1:19:11.93",
        "pkb": "1:13:-3.99;1:14:-3.65;1:15:-3.65;1:16:-3.68;1:17:-3.68;1:18:-3.92;1:19:-3.95;1:20:-4.60",
        "smiles": "*OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O*)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Oligomers-Of-Galactosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Oligomers-Of-Galactosamines",
            "MetaCyc: Oligomers-Of-Galactosamines"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27720",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligomers-Of-Galactosamines",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Oligonucleotides",
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            "AraCyc: Oligonucleotides",
            "CornCyc: Oligonucleotides",
            "EcoCyc: Oligonucleotides",
            "MetaCyc: Oligonucleotides",
            "PoplarCyc: Oligonucleotides"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H42O32P6R10",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligonucleotides",
        "notes": [
            "GC"
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        "pka": "1:18:2.83;1:20:2.08;1:22:1.53;2:18:2.83;2:20:2.08;2:22:1.53",
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        "smiles": "*O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O*.*O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide-With-4-deoxy-D-gluc",
        "abstract_compound": null,
        "aliases": [
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        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6O6R",
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        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligosaccharide-With-4-deoxy-D-gluc",
        "notes": [
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        "pka": "1:7:14.44;1:8:12.41;1:10:2.78",
        "pkb": "1:7:-3.45;1:8:-3.92;1:11:-4.29;1:12:-5.37",
        "smiles": "*O[C@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharide-With-Galactoses",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Oligosaccharide-With-Galactoses",
            "CornCyc: Oligosaccharide-With-Galactoses",
            "MetaCyc: Oligosaccharide-With-Galactoses",
            "SoyCyc: Oligosaccharide-With-Galactoses"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30O16R2",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligosaccharide-With-Galactoses",
        "notes": [
            "GC"
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        "pka": "1:20:14.55;1:21:14.18;1:23:13.83;1:24:13.44;1:25:15.01;1:26:12.72;1:27:12.28;1:28:11.82",
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        "source": "Primary Database"
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        "abbreviation": "Oligosaccharides",
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        "aliases": [
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            "AraCyc: Oligosaccharides",
            "CornCyc: Oligosaccharides",
            "MaizeCyc: Oligosaccharides",
            "MetaCyc: Oligosaccharides"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligosaccharides",
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        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oligosaccharides-4-deoxy-L-erythrohex",
        "abstract_compound": null,
        "aliases": [
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6O6R",
        "id": "cpd27725",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oligosaccharides-4-deoxy-L-erythrohex",
        "notes": [
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        "pka": "1:7:14.44;1:8:12.41;1:9:2.78",
        "pkb": "1:7:-3.45;1:8:-3.92;1:11:-4.29;1:12:-5.37",
        "smiles": "*OC1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Omega-carboxyacyl-CoAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Omega-carboxyacyl-CoAs",
            "MetaCyc: Omega-carboxyacyl-CoAs"
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        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Omega-carboxyacyl-CoAs",
        "notes": [
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        "pka": "1:35:5.20;1:38:0.92;1:40:5.99;1:41:0.83;1:43:3.26",
        "pkb": "1:27:4.65;1:28:-7.46;1:29:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)*C(=O)[O-]",
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    {
        "abbreviation": "Organo-Sulfates",
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        "aliases": [
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            "MetaCyc: Organo-Sulfates"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4RS",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Organo-Sulfates",
        "notes": [
            "GC"
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        "pka": "1:2:-1.75",
        "pkb": "",
        "smiles": "*OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Organyl-acyl-glycero-phosphocholines",
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        "aliases": [
            "Name: Organyl-acyl-glycero-phosphocholines",
            "MetaCyc: Organyl-acyl-glycero-phosphocholines"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18NO7PR2",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Organyl-acyl-glycero-phosphocholines",
        "notes": [
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        "pkb": "1:11:-4.20;1:12:-5.31",
        "smiles": "*OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Orthophosphoric-Monoesters",
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        "aliases": [
            "Name: Orthophosphoric-Monoesters",
            "AraCyc: Orthophosphoric-Monoesters",
            "BrachyCyc: Orthophosphoric-Monoesters",
            "ChlamyCyc: Orthophosphoric-Monoesters",
            "CornCyc: Orthophosphoric-Monoesters",
            "MetaCyc: Orthophosphoric-Monoesters"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO4PR",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Orthophosphoric-Monoesters",
        "notes": [
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        "pka": "1:1:7.37;1:3:2.45",
        "pkb": "",
        "smiles": "*OP(=O)([O-])O",
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        "abbreviation": "Ox-FAD-Flavoproteins",
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        "aliases": [
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            "AraCyc: Ox-FAD-Flavoproteins",
            "CornCyc: Ox-FAD-Flavoproteins",
            "EcoCyc: Ox-FAD-Flavoproteins",
            "MetaCyc: Ox-FAD-Flavoproteins",
            "PlantCyc: Ox-FAD-Flavoproteins"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ox-FAD-Flavoproteins",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ox-FMN-Flavoproteins",
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        "aliases": [
            "Name: Ox-FMN-Flavoproteins",
            "AraCyc: Ox-FMN-Flavoproteins",
            "CornCyc: Ox-FMN-Flavoproteins",
            "EcoCyc: Ox-FMN-Flavoproteins",
            "MetaCyc: Ox-FMN-Flavoproteins",
            "PlantCyc: Ox-FMN-Flavoproteins"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ox-FMN-Flavoproteins",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ox-Glutaredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Ox-Glutaredoxins",
            "AraCyc: Ox-Glutaredoxins",
            "BrachyCyc: Ox-Glutaredoxins",
            "CornCyc: Ox-Glutaredoxins",
            "EcoCyc: Ox-Glutaredoxins",
            "MetaCyc: Ox-Glutaredoxins"
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        "charge": 1,
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        "deltagerr": 10000000.0,
        "formula": "C10H14N5O4R4S2",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ox-Glutaredoxins",
        "notes": [
            "GC"
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        "pka": "1:12:13.48;1:13:14.10;1:14:12.33;1:15:10.72",
        "pkb": "1:11:6.83;1:16:-2.70;1:17:-3.62",
        "smiles": "*NC(=O)C1CSSCC([NH2+]*)C(=O)NC(*)C(=O)NC(*)C(=O)N1",
        "source": "Primary Database"
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    {
        "abbreviation": "Ox-Hybrid-Cluster-Proteins",
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        "aliases": [
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            "EcoCyc: Ox-Hybrid-Cluster-Proteins",
            "MetaCyc: Ox-Hybrid-Cluster-Proteins"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ox-Hybrid-Cluster-Proteins",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ox-Menaquinone-8-Oxidoreductases",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Ox-Menaquinone-8-Oxidoreductases",
            "MetaCyc: Ox-Menaquinone-8-Oxidoreductases"
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        "mass": 10000000.0,
        "name": "Ox-Menaquinone-8-Oxidoreductases",
        "notes": null,
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ox-Thioredoxin",
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        "aliases": [
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            "AraCyc: Ox-Thioredoxin",
            "BiGG: trdox",
            "BrachyCyc: Ox-Thioredoxin",
            "ChlamyCyc: Ox-Thioredoxin",
            "MetaCyc: Ox-Thioredoxin"
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        "charge": 1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N4O4R4S2",
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        "inchikey": "",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ox-Thioredoxin",
        "notes": [
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        "pka": "1:9:14.03;1:10:12.40;1:11:11.29",
        "pkb": "1:12:-3.54;1:13:-2.65;1:17:-4.88;1:21:6.81",
        "smiles": "*[NH2+]C1CSSCC(C(*)=O)NC(=O)C(*)NC(=O)C(*)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ox-Ubiquinone-8-Oxidoreductases",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Ox-Ubiquinone-8-Oxidoreductases",
            "MetaCyc: Ox-Ubiquinone-8-Oxidoreductases"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Oxidized-",
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        "aliases": [
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        "charge": -1,
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        "abbreviation": "Oxidized-2-4Fe-4S-Ferredoxins",
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            "Name: Oxidized-2-4Fe-4S-Ferredoxins",
            "MetaCyc: Oxidized-2-4Fe-4S-Ferredoxins"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "Oxidized-2-4Fe-4S-Ferredoxins",
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        "pka": "",
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        "smiles": "**[Fe+3]1(**)S[Fe+3](**)(**)S1.**[Fe+3]1(**)S[Fe+3](**)(**)S1",
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            "Name: Oxidized-2Fe-2S-Ferredoxins",
            "EcoCyc: Oxidized-2Fe-2S-Ferredoxins",
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        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+3]1(**)S[Fe+3](**)(**)S1",
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            "MetaCyc: Oxidized-Amicyanins"
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        "name": "Oxidized-Amicyanins",
        "notes": [
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        "pka": "",
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        "smiles": "*N[Cu+2](N*)S*",
        "source": "Primary Database"
    },
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        "deltagerr": 10000000.0,
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        "name": "Oxidized-Azurins",
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        "source": "Primary Database"
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            "MetaCyc: Oxidized-Factor-F420",
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        "charge": -2,
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        "name": "Oxidized-Factor-F420",
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        "pka": "1:21:6.30;1:24:9.56;1:25:15.10;1:26:14.01;1:27:12.86;1:31:2.04",
        "pkb": "1:20:1.41;1:22:-6.62;1:24:-5.98;1:25:-3.36;1:26:-3.54;1:27:-3.62",
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    },
    {
        "abbreviation": "Oxidized-Ferroproteins",
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        "aliases": [
            "AraCyc: Oxidized-Ferroproteins",
            "BrachyCyc: Oxidized-Ferroproteins",
            "ChlamyCyc: Oxidized-Ferroproteins",
            "CornCyc: Oxidized-Ferroproteins",
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        "name": "Oxidized-Ferroproteins",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-Flavoproteins",
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        "aliases": [
            "Name: Oxidized-Flavoproteins",
            "AraCyc: Oxidized-Flavoproteins",
            "BrachyCyc: Oxidized-Flavoproteins",
            "ChlamyCyc: Oxidized-Flavoproteins",
            "CornCyc: Oxidized-Flavoproteins",
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        "name": "Oxidized-Flavoproteins",
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        "abbreviation": "Oxidized-NrdH-Proteins",
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        "aliases": [
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            "AraCyc: Oxidized-NrdH-Proteins",
            "BrachyCyc: Oxidized-NrdH-Proteins",
            "ChlamyCyc: Oxidized-NrdH-Proteins",
            "CornCyc: Oxidized-NrdH-Proteins",
            "MetaCyc: Oxidized-NrdH-Proteins"
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        "pka": "1:12:13.48;1:13:14.10;1:14:12.33;1:15:10.72",
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        "abbreviation": "Oxidized-Plastocyanins",
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        "aliases": [
            "Name: Oxidized-Plastocyanins",
            "AraCyc: Oxidized-Plastocyanins",
            "BrachyCyc: Oxidized-Plastocyanins",
            "ChlamyCyc: Oxidized-Plastocyanins",
            "CornCyc: Oxidized-Plastocyanins",
            "MetaCyc: Oxidized-Plastocyanins"
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        "name": "Oxidized-Plastocyanins",
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        "source": "Primary Database"
    },
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        "abbreviation": "Oxidized-Polyvinyl-Alcohol",
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        "aliases": [
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            "MetaCyc: Oxidized-Polyvinyl-Alcohol"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "name": "Oxidized-Polyvinyl-Alcohol",
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        "pka": "1:3:7.62",
        "pkb": "1:6:-6.99;1:7:-7.96",
        "smiles": "*CC(=O)CC(=O)C*",
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    {
        "abbreviation": "Oxidized-Pseudoazurins",
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            "MetaCyc: Oxidized-Pseudoazurins"
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        "name": "Oxidized-Pseudoazurins",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-Putidaredoxins",
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        "aliases": [
            "Name: Oxidized-Putidaredoxins",
            "MetaCyc: Oxidized-Putidaredoxins"
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        "charge": 6,
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        "name": "Oxidized-Putidaredoxins",
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        "smiles": "**[Fe+3]1(**)S[Fe+3](**)(**)S1",
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    },
    {
        "abbreviation": "Oxidized-Rubredoxins",
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        "aliases": [
            "Name: Oxidized-Rubredoxins",
            "BrachyCyc: Oxidized-Rubredoxins",
            "ChlamyCyc: Oxidized-Rubredoxins",
            "MetaCyc: Oxidized-Rubredoxins",
            "PoplarCyc: Oxidized-Rubredoxins",
            "RiceCyc: Oxidized-Rubredoxins"
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        "charge": 3,
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        "pkb": "",
        "smiles": "**[Fe+3](**)(**)**",
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        "abbreviation": "Oxidized-Rusticyanins",
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        "aliases": [
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            "MaizeCyc: Oxidized-Rusticyanins",
            "MetaCyc: Oxidized-Rusticyanins",
            "PoplarCyc: Oxidized-Rusticyanins",
            "SoyCyc: Oxidized-Rusticyanins"
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        "charge": 2,
        "comprised_of": null,
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        "pkb": "1:3:5.49;1:4:3.60",
        "smiles": "*N[Cu+2](N*)(S*)S*",
        "source": "Primary Database"
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    {
        "abbreviation": "Oxidized-Transferrins",
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        "aliases": [
            "Name: Oxidized-Transferrins",
            "MetaCyc: Oxidized-Transferrins"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-adrenal-ferredoxins",
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        "aliases": [
            "Name: Oxidized-adrenal-ferredoxins",
            "AraCyc: Oxidized-adrenal-ferredoxins",
            "CornCyc: Oxidized-adrenal-ferredoxins",
            "MetaCyc: Oxidized-adrenal-ferredoxins",
            "PlantCyc: Oxidized-adrenal-ferredoxins"
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        "name": "Oxidized-adrenal-ferredoxins",
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        "pkb": "",
        "smiles": "**[Fe+3]1(**)S[Fe+3](**)(**)S1",
        "source": "Primary Database"
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    {
        "abbreviation": "Oxidized-cytochromes",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized-cytochromes",
            "MetaCyc: Oxidized-cytochromes"
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        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
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    {
        "abbreviation": "Oxidized-cytochromes-c2",
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            "MetaCyc: Oxidized-cytochromes-c2"
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    {
        "abbreviation": "Oxidized-cytochromes-c553",
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        "aliases": [
            "Name: Oxidized-cytochromes-c553",
            "MetaCyc: Oxidized-cytochromes-c553"
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    {
        "abbreviation": "Oxidized-ferredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized-ferredoxins",
            "AraCyc: Oxidized-ferredoxins",
            "BrachyCyc: Oxidized-ferredoxins",
            "ChlamyCyc: Oxidized-ferredoxins",
            "CornCyc: Oxidized-ferredoxins",
            "MetaCyc: Oxidized-ferredoxins"
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        "charge": 6,
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        "mass": 10000000.0,
        "name": "Oxidized-ferredoxins",
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        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+3]1(**)S[Fe+3](**)(**)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-flavodoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized-flavodoxins",
            "AraCyc: Oxidized-flavodoxins",
            "BrachyCyc: Oxidized-flavodoxins",
            "ChlamyCyc: Oxidized-flavodoxins",
            "CornCyc: Oxidized-flavodoxins",
            "MetaCyc: Oxidized-flavodoxins"
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        "name": "Oxidized-flavodoxins",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-hemoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized-hemoproteins",
            "AraCyc: Oxidized-hemoproteins",
            "BrachyCyc: Oxidized-hemoproteins",
            "ChlamyCyc: Oxidized-hemoproteins",
            "CornCyc: Oxidized-hemoproteins",
            "MetaCyc: Oxidized-hemoproteins"
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        "name": "Oxidized-hemoproteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-hydrogenase-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxidized-hydrogenase-3",
            "EcoCyc: Oxidized-hydrogenase-3",
            "MetaCyc: Oxidized-hydrogenase-3"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2FeNiR3S4",
        "id": "cpd27760",
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        "name": "Oxidized-hydrogenase-3",
        "notes": [
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        "pka": "1:5:8.10;1:6:9.84",
        "pkb": "",
        "smiles": "*[Fe+2]1(*)(*)S[Ni+2](S)(S)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-nitrogen-reductases",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: Oxidized-nitrogen-reductases",
            "MetaCyc: Oxidized-nitrogen-reductases"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxidized-nitrogen-reductases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxidized-nitrogenase-reductases",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: Oxidized-nitrogenase-reductases",
            "MetaCyc: Oxidized-nitrogenase-reductases"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
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        "name": "Oxidized-nitrogenase-reductases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Oxo-glutarate-dehydro-suc-DH-lipoyl",
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        "aliases": [
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            "AraCyc: Oxo-glutarate-dehydro-suc-DH-lipoyl",
            "BrachyCyc: Oxo-glutarate-dehydro-suc-DH-lipoyl",
            "ChlamyCyc: Oxo-glutarate-dehydro-suc-DH-lipoyl",
            "CornCyc: Oxo-glutarate-dehydro-suc-DH-lipoyl",
            "MetaCyc: Oxo-glutarate-dehydro-suc-DH-lipoyl"
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        "formula": "C19H32N2O5R2S2",
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        "name": "Oxo-glutarate-dehydro-suc-DH-lipoyl",
        "notes": [
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        "pka": "1:1:18.91;1:21:15.31;1:25:3.92;1:27:10.06",
        "pkb": "1:20:6.85;1:23:-1.08;1:26:-6.06",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCCC(S)CCSC(=O)CCC(=O)[O-])[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxo-glutarate-dehydrogenase-DH-lipoyl",
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        "aliases": [
            "Name: Oxo-glutarate-dehydrogenase-DH-lipoyl",
            "AraCyc: Oxo-glutarate-dehydrogenase-DH-lipoyl",
            "BrachyCyc: Oxo-glutarate-dehydrogenase-DH-lipoyl",
            "ChlamyCyc: Oxo-glutarate-dehydrogenase-DH-lipoyl",
            "CornCyc: Oxo-glutarate-dehydrogenase-DH-lipoyl",
            "MetaCyc: Oxo-glutarate-dehydrogenase-DH-lipoyl"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29N2O2R2S2",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxo-glutarate-dehydrogenase-DH-lipoyl",
        "notes": [
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        "pka": "1:1:18.91;1:17:15.48;1:20:10.45;1:21:9.82",
        "pkb": "1:16:6.85;1:18:-7.49;1:19:-1.08",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCCC(S)CCS)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxo-glutarate-dehydrogenase-lipoyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxo-glutarate-dehydrogenase-lipoyl",
            "AraCyc: Oxo-glutarate-dehydrogenase-lipoyl",
            "BrachyCyc: Oxo-glutarate-dehydrogenase-lipoyl",
            "ChlamyCyc: Oxo-glutarate-dehydrogenase-lipoyl",
            "CornCyc: Oxo-glutarate-dehydrogenase-lipoyl",
            "MetaCyc: Oxo-glutarate-dehydrogenase-lipoyl"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27N2O2R2S2",
        "id": "cpd27765",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxo-glutarate-dehydrogenase-lipoyl",
        "notes": [
            "GC"
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        "pka": "1:1:18.91;1:17:15.26",
        "pkb": "1:16:6.85;1:18:-7.49;1:19:-1.08",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxosteroids",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxosteroids",
            "MetaCyc: Oxosteroids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.3,
        "deltagerr": 5.29,
        "formula": "C17H26O",
        "id": "cpd27766",
        "inchikey": "SCGILXXYXVPRAK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxosteroids",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-7.42",
        "smiles": "O=C1CCC2C1CCC1C3CCCCC3CCC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxyhemoglobins",
        "abstract_compound": null,
        "aliases": [
            "Name: Oxyhemoglobins",
            "MetaCyc: Oxyhemoglobins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H38FeN7O7R2",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Oxyhemoglobins",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.45;1:8:14.68;1:51:2.83;1:53:3.43",
        "pkb": "1:7:6.75;1:10:-7.64;1:56:-6.45",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c[n+]1[Fe-2]123(O[O])n4c5c(C)c(C=C)c4C=C4C(C)=C(C=C)C(=[N+]41)C=c1c(C)c(CCC(=O)[O-])c(n12)=CC1=[N+]3C(=C5)C(C)=C1CCC(=O)[O-])C(*)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "p-chlorophenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: p-chlorophenylalanine",
            "MetaCyc: P-CHLOROPHENYLALANINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.74,
        "deltagerr": 0.49,
        "formula": "C9H10ClNO2",
        "id": "cpd27768",
        "inchikey": "NIGWMJHCCYYCSF-UHFFFAOYSA-N",
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        "mass": 199.0,
        "name": "p-chlorophenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:12:1.85",
        "pkb": "1:11:9.44",
        "smiles": "[NH3+]C(Cc1ccc(Cl)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "4-nitrophenyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl acetate; acetic acid p-nitrophenyl ester; acetic acid, 4-nitrophenyl ester; p-acetoxynitrobenzene; p-nitrophenol acetate; p-nitrophenyl acetate; p-nitrophenyl acetate (VAN); pNP-acetate",
            "EcoCyc: P-NITROPHENYL-ACETATE",
            "MetaCyc: P-NITROPHENYL-ACETATE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7NO4",
        "id": "cpd27769",
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        "name": "4-nitrophenyl acetate",
        "notes": [
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        "pka": "",
        "pkb": "1:10:-7.14",
        "smiles": "CC(=O)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P-Nitrophenyl-5-Nucleotides",
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            "Name: P-Nitrophenyl-5-Nucleotides",
            "MetaCyc: P-Nitrophenyl-5-Nucleotides"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11NO8PR2",
        "id": "cpd27770",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "P-Nitrophenyl-5-Nucleotides",
        "notes": [
            "GC"
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        "pka": "1:13:13.66;1:17:1.36",
        "pkb": "1:13:-3.39;1:18:-4.13",
        "smiles": "*[C@@H]1O[C@H](COP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1*",
        "source": "Primary Database"
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    {
        "abbreviation": "P1,P4-bis(5'-nucleosyl) tetraphosphate",
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        "aliases": [
            "Name: P1,P4-bis(5'-nucleosyl) tetraphosphate",
            "MetaCyc: P1P4-BIS5-NUCLEOSYL-TETRAPHOSPHATE"
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        "comprised_of": null,
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        "formula": "C10H16O19P4R2",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "P1,P4-bis(5'-nucleosyl) tetraphosphate",
        "notes": [
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        "pka": "1:11:12.48;1:12:13.05;1:13:13.94;1:14:14.51;1:16:2.79;1:18:3.39;1:20:0.59;1:22:1.73",
        "pkb": "1:11:-3.65;1:12:-3.65;1:13:-3.63;1:14:-3.63",
        "smiles": "*C1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](*)C(O)C2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
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        "abbreviation": "P24-Capsid-Proteins",
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        "aliases": [
            "Name: P24-Capsid-Proteins",
            "MetaCyc: P24-Capsid-Proteins"
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        "comprised_of": null,
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        "mass": 10000000.0,
        "name": "P24-Capsid-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "P4,i",
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        "aliases": [
            "Name: P4,i; inorganic open chain tetrapolyphosphate; tetraphosphate",
            "EcoCyc: P4I",
            "MetaCyc: P4I"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "YDHWWBZFRZWVHO-UHFFFAOYSA-I",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 338.0,
        "name": "P4,i",
        "notes": [
            "GC"
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        "pka": "1:1:7.72;1:2:3.28;1:4:2.67;1:5:7.12;1:8:0.58;1:10:1.67",
        "pkb": "",
        "smiles": "O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
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    {
        "abbreviation": "PA-N",
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        "aliases": [
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            "AraCyc: PA-N",
            "MetaCyc: PA-N",
            "PlantCyc: PA-N",
            "SoyCyc: PA-N"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H10O4R16",
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        "mass": 10000000.0,
        "name": "PA-N",
        "notes": [
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        "pka": "1:31:14.10;1:32:13.42",
        "pkb": "1:31:-3.26;1:32:-3.42;1:33:-4.60;1:34:-5.20",
        "smiles": "*c1cc2c(c(*)c1*)C(c1c(*)c(*)c(*)c3c1OC(c1c(*)c(*)c(*)c(*)c1*)C(O)C3)C(O)C(c1c(*)c(*)c(*)c(*)c1*)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PAP-malonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: PAP-malonyl-CoA; adenosine-3',5'-diphosphate malonyl-CoA",
            "MetaCyc: PAP-MALONYL-COA"
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": 1250.0,
        "name": "PAP-malonyl-CoA",
        "notes": [
            "GC"
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        "pka": "1:54:1.25;1:55:6.20;1:57:0.35;1:59:5.60;1:60:0.82;1:62:1.97;1:64:3.20",
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        "source": "Primary Database"
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        "abbreviation": "Pd++",
        "abstract_compound": null,
        "aliases": [
            "Name: Pd++; Pd+2; Pd2+",
            "MetaCyc: PD+2"
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        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "Pd++",
        "notes": [
            "GC"
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        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Pd+2]",
        "source": "Primary Database"
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        "abbreviation": "PECTATE",
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            "Name: PECTATE",
            "AraCyc: PECTATE",
            "BrachyCyc: PECTATE",
            "CornCyc: PECTATE",
            "MaizeCyc: PECTATE",
            "MetaCyc: PECTATE"
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        "charge": -3,
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        "name": "PECTATE",
        "notes": [
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        "pka": "1:12:19.38;1:22:12.67;1:23:13.92;1:24:12.07;1:26:3.31;1:28:2.31;1:30:2.81",
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        "source": "Primary Database"
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        "abbreviation": "PENICILLIN",
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        "aliases": [
            "Name: PENICILLIN",
            "MetaCyc: PENICILLIN"
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        "mass": 10000000.0,
        "name": "PENICILLIN",
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        "pka": "1:4:14.17;1:10:15.58;1:15:3.08",
        "pkb": "1:12:1.85;1:13:-7.03",
        "smiles": "*C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12",
        "source": "Primary Database"
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    {
        "abbreviation": "pentose-ring",
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        "aliases": [
            "Name: pentose-ring",
            "AraCyc: PENTOSE-RING",
            "BrachyCyc: PENTOSE-RING",
            "ChlamyCyc: PENTOSE-RING",
            "CornCyc: PENTOSE-RING",
            "MetaCyc: PENTOSE-RING"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 150.131,
        "name": "pentose-ring",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "PEPTIDE-FORMYLKYNURENINE",
        "abstract_compound": null,
        "aliases": [
            "Name: PEPTIDE-FORMYLKYNURENINE",
            "MetaCyc: PEPTIDE-FORMYLKYNURENINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N2O3R2",
        "id": "cpd27780",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PEPTIDE-FORMYLKYNURENINE",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.49;1:13:13.96",
        "pkb": "1:12:6.74;1:14:-7.53;1:15:-4.54;1:16:-8.40",
        "smiles": "*[NH2+][C@@H](CC(=O)c1ccccc1NC=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PEPTIDE-TRYPTOPHAN",
        "abstract_compound": null,
        "aliases": [
            "Name: PEPTIDE-TRYPTOPHAN",
            "MetaCyc: PEPTIDE-TRYPTOPHAN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N2OR2",
        "id": "cpd27781",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PEPTIDE-TRYPTOPHAN",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.15",
        "pkb": "1:12:7.29;1:14:-7.60",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHE-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: PHE-tRNAs",
            "AraCyc: PHE-tRNAs",
            "BrachyCyc: PHE-tRNAs",
            "ChlamyCyc: PHE-tRNAs",
            "CornCyc: PHE-tRNAs",
            "MetaCyc: PHE-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd27782",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PHE-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenanthrene-ring",
        "abstract_compound": null,
        "aliases": [
            "Name: phenanthrene-ring",
            "AraCyc: PHENANTHRENE-RING",
            "BrachyCyc: PHENANTHRENE-RING",
            "ChlamyCyc: PHENANTHRENE-RING",
            "CornCyc: PHENANTHRENE-RING",
            "MetaCyc: PHENANTHRENE-RING"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H10",
        "id": "cpd27783",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.233,
        "name": "phenanthrene-ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-oxobenzeneacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-oxobenzeneacetaldehyde; benzeneacetaldehyde, alpha-oxo-, monohydrate; benzoylcarboxaldehyde; benzoylformaldehyde; glyoxal, phenyl-; phenylethanedione; phenylglyoxal",
            "AraCyc: PHENYLGLYOXAL",
            "EcoCyc: PHENYLGLYOXAL",
            "MetaCyc: PHENYLGLYOXAL",
            "PlantCyc: PHENYLGLYOXAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.3,
        "deltagerr": 0.69,
        "formula": "C8H6O2",
        "id": "cpd27784",
        "inchikey": "OJUGVDODNPJEEC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "alpha-oxobenzeneacetaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.82",
        "smiles": "O=CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phenylhydantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phenylhydantoin; 5R-phenylhydantoin; D-phenylhydantoin; phenylhydantoin",
            "EcoCyc: PHENYLHYDANTOIN",
            "MetaCyc: PHENYLHYDANTOIN",
            "PlantCyc: PHENYLHYDANTOIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.0,
        "deltagerr": 1.61,
        "formula": "C9H8N2O2",
        "id": "cpd27785",
        "inchikey": "NXQJDVBMMRCKQG-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0,
        "name": "5-phenylhydantoin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.36;1:10:19.78;1:11:8.58",
        "pkb": "1:13:-8.87",
        "smiles": "O=C1NC(=O)[C@@H](c2ccccc2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4-carboxylatophenyl)hydroxymercurate(1-) hydrogen",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-carboxylatophenyl)hydroxymercurate(1-) hydrogen; (p-carboxyphenyl)hydroxymercury; PHMB; mercurate(1-), (4-carboxylateophenyl)hydroxy-, hydrogen (9Cl); mercury, (p-carboxyphenyl)hydroxy-; p-hydroxymercuribenzoate; p-hydroxymercuribenzoic acid",
            "AraCyc: PHMB",
            "CornCyc: PHMB",
            "EcoCyc: PHMB",
            "MetaCyc: PHMB",
            "PlantCyc: PHMB"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H5HgO3",
        "id": "cpd27786",
        "inchikey": "WMHRYLDWLOGHSG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.0,
        "name": "(4-carboxylatophenyl)hydroxymercurate(1-) hydrogen",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.86;1:11:15.92",
        "pkb": "1:11:-2.43",
        "smiles": "O=C([O-])c1ccc([Hg]O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphate-group",
        "abstract_compound": null,
        "aliases": [
            "Name: a phosphate group; phosphate-group",
            "AraCyc: PHOSPHATE-GROUP",
            "BrachyCyc: PHOSPHATE-GROUP",
            "ChlamyCyc: PHOSPHATE-GROUP",
            "CornCyc: PHOSPHATE-GROUP",
            "MetaCyc: PHOSPHATE-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO4P",
        "id": "cpd27787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.979,
        "name": "phosphate-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA",
        "abstract_compound": null,
        "aliases": [
            "Name: PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA",
            "AraCyc: PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA",
            "BrachyCyc: PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA",
            "ChlamyCyc: PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA",
            "CornCyc: PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA",
            "MetaCyc: PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14O19P3R2",
        "id": "cpd27788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.28;1:15:13.26;1:16:12.59;1:18:1.21;1:19:6.34;1:21:0.63;1:22:5.72;1:24:1.94",
        "pkb": "1:14:-3.67;1:15:-3.67;1:16:-3.69",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHOSPHATIDYLCHOLINE",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PHOSPHATIDYLCHOLINE",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "phosphatidylethanolamine-KDO2-lipidA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-[2-aminoethoxy(hydroxy)phosphoryl]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid IVA; phosphatidylethanolamine-KDO2-lipidA; phosphatidylethanolamine-Kdo2-lipid IVA",
            "EcoCyc: PHOSPHATIDYLETHANOLAMINE-KDO2",
            "MetaCyc: PHOSPHATIDYLETHANOLAMINE-KDO2"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1606.93,
        "deltagerr": 7.24,
        "formula": "C86H154N3O40P3",
        "id": "cpd27790",
        "inchikey": "KRXYYUZJVIKNHD-FSGBJRFRSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1967.0,
        "name": "phosphatidylethanolamine-KDO2-lipidA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:105:2.33;1:107:2.88;1:110:0.57;1:111:5.67;1:113:1.18;1:114:6.37;1:116:1.78",
        "pkb": "1:87:10.00",
        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OP(=O)([O-])OCC[NH3+])O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE",
        "abstract_compound": null,
        "aliases": [
            "Name: PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE",
            "AraCyc: PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE",
            "BrachyCyc: PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE",
            "CornCyc: PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE",
            "MaizeCyc: PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE",
            "MetaCyc: PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13O22P4R2",
        "id": "cpd27791",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.06;1:17:1.32;1:18:5.98;1:20:0.88;1:21:6.48;1:23:0.38;1:24:5.47;1:26:1.97",
        "pkb": "1:14:-3.69",
        "smiles": "*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-phosphopantetheine group",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-phosphopantetheine group",
            "AraCyc: PHOSPHOPANTOTHEINE-GROUP",
            "BrachyCyc: PHOSPHOPANTOTHEINE-GROUP",
            "ChlamyCyc: PHOSPHOPANTOTHEINE-GROUP",
            "CornCyc: PHOSPHOPANTOTHEINE-GROUP",
            "MetaCyc: PHOSPHOPANTOTHEINE-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H21N2O7PS",
        "id": "cpd27792",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.33,
        "name": "4'-phosphopantetheine group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PHOSPHORHODOPSIN",
        "abstract_compound": null,
        "aliases": [
            "Name: PHOSPHORHODOPSIN",
            "MetaCyc: PHOSPHORHODOPSIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PHOSPHORHODOPSIN",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phytosphingosine-1-P",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S,4R)-2-ammonio-3,4-dihydroxyoctadecyl phosphate; phytosphingosine 1-phosphate; phytosphingosine-1-P",
            "AraCyc: PHTYOSPHINGOSINE-1-P",
            "BrachyCyc: PHTYOSPHINGOSINE-1-P",
            "ChlamyCyc: PHTYOSPHINGOSINE-1-P",
            "CornCyc: PHTYOSPHINGOSINE-1-P",
            "MetaCyc: PHTYOSPHINGOSINE-1-P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 82.14,
        "deltagerr": 1.28,
        "formula": "C18H39NO6P",
        "id": "cpd27794",
        "inchikey": "AYGOSKULTISFCW-KSZLIROESA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.0,
        "name": "phytosphingosine-1-P",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.09;1:21:13.46;1:22:1.51;1:24:6.54",
        "pkb": "1:19:9.37;1:20:-3.17;1:21:-3.43",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PLASMENYLCHOLINE",
        "abstract_compound": null,
        "aliases": [
            "Name: PLASMENYLCHOLINE",
            "MetaCyc: PLASMENYLCHOLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H20NO7PR2",
        "id": "cpd27795",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PLASMENYLCHOLINE",
        "notes": [
            "GC"
        ],
        "pka": "1:15:1.86",
        "pkb": "1:13:-5.38;1:16:-4.60",
        "smiles": "*/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PLASTOQUINOL-1",
        "abstract_compound": null,
        "aliases": [
            "Name: Plastoquinol A; Plastoquinol-9; Plastoquinols; plastoquinol-9",
            "AraCyc: CPD-12829; PLASTOQUINOL-1",
            "BrachyCyc: PLASTOQUINOL-1",
            "ChlamyCyc: PLASTOQUINOL-1",
            "KEGG: C16695",
            "MetaCyc: CPD-12829; PLASTOQUINOL-1; Plastoquinols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 965.75,
        "deltagerr": 5.69,
        "formula": "C53H82O2",
        "id": "cpd27796",
        "inchikey": "IJBLJLREWPLEPB-IQSNHBBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd16503",
        "mass": 750.0,
        "name": "PLASTOQUINOL-1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.02;1:11:11.85",
        "pkb": "1:6:-5.92;1:11:-5.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PLASTOQUINONE",
        "abstract_compound": null,
        "aliases": [
            "Name: PLASTOQUINONE; Plastoquinone A; Plastoquinone-9; plastoquinone-9",
            "AraCyc: PLASTOQUINONE",
            "BrachyCyc: PLASTOQUINONE",
            "ChlamyCyc: PLASTOQUINONE; PLASTOQUINONE-9",
            "KEGG: C10385",
            "MetaCyc: PLASTOQUINONE; PLASTOQUINONE-9"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 952.9,
        "deltagerr": 5.86,
        "formula": "C53H80O2",
        "id": "cpd27797",
        "inchikey": "FKUYMLZIRPABFK-IQSNHBBHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd07274",
        "mass": 748.0,
        "name": "PLASTOQUINONE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-7.79",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-nitrophenyl propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl propanoate; p-nitrophenyl propionate; pNP-propionate",
            "EcoCyc: PNP-PROPIONATE",
            "MetaCyc: PNP-PROPIONATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO3R2",
        "id": "cpd27818",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.14",
        "pkb": "1:6:4.33;1:7:-7.93;1:8:-7.20",
        "smiles": "*NC(CC(*)=O)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PROTEIN-L-CITRULLINE",
        "abstract_compound": null,
        "aliases": [
            "Name: PROTEIN-L-CITRULLINE",
            "MetaCyc: PROTEIN-L-CITRULLINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N3O2R2",
        "id": "cpd27819",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PROTEIN-L-CITRULLINE",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.84",
        "pkb": "1:7:7.33;1:10:-7.60;1:11:-1.73",
        "smiles": "*[NH2+][C@@H](CCCNC(N)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PROTEIN-LIPOYLLYSINE",
        "abstract_compound": null,
        "aliases": [
            "Name: PROTEIN-LIPOYLLYSINE",
            "AraCyc: PROTEIN-LIPOYLLYSINE",
            "BrachyCyc: PROTEIN-LIPOYLLYSINE",
            "ChlamyCyc: PROTEIN-LIPOYLLYSINE",
            "CornCyc: PROTEIN-LIPOYLLYSINE",
            "MetaCyc: PROTEIN-LIPOYLLYSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H25N2O2R2S2",
        "id": "cpd27820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PROTEIN-LIPOYLLYSINE",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.25",
        "pkb": "1:15:7.63;1:17:-7.60;1:18:-1.08",
        "smiles": "*[NH2+][C@@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PROTEIN-N-UBIQUITYL-LYSINE",
        "abstract_compound": null,
        "aliases": [
            "Name: Cullin-N-NEDD8-yl-L-Lysine; PROTEIN-N-SAMP-LYSINE; PROTEIN-N-UBIQUITYL-LYSINE; UBIQUITIN-CALMODULIN",
            "AraCyc: PROTEIN-N-UBIQUITYL-LYSINE",
            "BrachyCyc: PROTEIN-N-UBIQUITYL-LYSINE",
            "ChlamyCyc: PROTEIN-N-UBIQUITYL-LYSINE",
            "CornCyc: PROTEIN-N-UBIQUITYL-LYSINE",
            "MetaCyc: Cullin-N-NEDD8-yl-L-Lysine; PROTEIN-N-SAMP-LYSINE; PROTEIN-N-UBIQUITYL-LYSINE; UBIQUITIN-CALMODULIN"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N3O2R3",
        "id": "cpd27821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PROTEIN-N-UBIQUITYL-LYSINE",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.27",
        "pkb": "1:9:7.17;1:10:7.81;1:12:-7.60;1:13:-3.31",
        "smiles": "*[NH2+]CC(=O)NCCCC[C@H]([NH2+]*)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pteridine-ring",
        "abstract_compound": null,
        "aliases": [
            "Name: pteridine-ring",
            "AraCyc: PTERIDINE-RING",
            "BrachyCyc: PTERIDINE-RING",
            "ChlamyCyc: PTERIDINE-RING",
            "CornCyc: PTERIDINE-RING",
            "MetaCyc: PTERIDINE-RING"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4N4",
        "id": "cpd27822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.124,
        "name": "pteridine-ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "purine-ring",
        "abstract_compound": null,
        "aliases": [
            "Name: purine-ring",
            "AraCyc: PURINE-RING",
            "BrachyCyc: PURINE-RING",
            "ChlamyCyc: PURINE-RING",
            "CornCyc: PURINE-RING",
            "MetaCyc: PURINE-RING"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4N4",
        "id": "cpd27823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.113,
        "name": "purine-ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PYL-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: PYL-tRNA",
            "MetaCyc: PYL-tRNA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd27824",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PYL-tRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrazolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: pyrazolidine",
            "MetaCyc: PYRAZOLIDINE",
            "PlantCyc: PYRAZOLIDINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.89,
        "deltagerr": 1.46,
        "formula": "C3H8N2",
        "id": "cpd27825",
        "inchikey": "USPWKWBDZOARPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.0,
        "name": "pyrazolidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:5.81;1:5:2.76",
        "smiles": "C1CNNC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyridine-ring",
        "abstract_compound": null,
        "aliases": [
            "Name: pyridine-ring",
            "AraCyc: PYRIDINE-RING",
            "BrachyCyc: PYRIDINE-RING",
            "ChlamyCyc: PYRIDINE-RING",
            "CornCyc: PYRIDINE-RING",
            "MetaCyc: PYRIDINE-RING"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5N",
        "id": "cpd27826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 79.101,
        "name": "pyridine-ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrimidine-ring",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-diazin; m-diazine; metadiazine; pyrimidine; pyrimidine-ring",
            "AraCyc: PYRIMIDINE-RING",
            "BrachyCyc: PYRIMIDINE-RING",
            "ChlamyCyc: PYRIMIDINE-RING",
            "CornCyc: PYRIMIDINE-RING",
            "MetaCyc: PYRIMIDINE-RING"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.73,
        "deltagerr": 1.11,
        "formula": "C4H4N2",
        "id": "cpd27827",
        "inchikey": "CZPWVGJYEJSRLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 80.089,
        "name": "pyrimidine-ring",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:1.58;1:6:-3.40",
        "smiles": "c1cncnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrophosphate-group",
        "abstract_compound": null,
        "aliases": [
            "Name: a pyrophosphate group; pyrophosphate-group",
            "AraCyc: PYROPHOSPHATE-GROUP",
            "BrachyCyc: PYROPHOSPHATE-GROUP",
            "ChlamyCyc: PYROPHOSPHATE-GROUP",
            "CornCyc: PYROPHOSPHATE-GROUP",
            "MetaCyc: PYROPHOSPHATE-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO7P2",
        "id": "cpd27828",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.951,
        "name": "pyrophosphate-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrrolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: pyrrolidine; tetrahydropyrrol",
            "MetaCyc: PYRROLIDINE",
            "PlantCyc: PYRROLIDINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 96.92,
        "deltagerr": 2.07,
        "formula": "C4H10N",
        "id": "cpd27829",
        "inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 71.0,
        "name": "pyrrolidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:11.40",
        "smiles": "C1CC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmitoleoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoleoyl-ACPs; a (9Z)-hexadec-9-enoyl-[acyl-carrier-protein]; a (Z)-hexadec-11-enoyl-[acp]; a (Z)-hexadec-11-enoyl-[acyl-carrier-protein]; a (Z)-hexadec-9-enoyl-[acp]; a cis-hexadec-9-enoyl-[acp]; a cis-hexadec-9-enoyl-[acyl-carrier protein] (n-C16:1); a cis-hexadec-9-enoyl-[acyl-carrier-protein]; a palmitoleoyl-[acp]",
            "AraCyc: Palmitoleoyl-ACPs",
            "BiGG: hdeACP",
            "BrachyCyc: Palmitoleoyl-ACPs",
            "ChlamyCyc: Palmitoleoyl-ACPs",
            "MetaCyc: Palmitoleoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H50N2O8PRS",
        "id": "cpd27830",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Palmitoleoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.89;1:31:15.32;1:33:12.69;1:38:18.58;1:45:1.87",
        "pkb": "1:32:-2.01;1:33:-3.81;1:41:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmitoyl-Myelin-proteolipids",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoyl-Myelin-proteolipids",
            "MetaCyc: Palmitoyl-Myelin-proteolipids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27831",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Palmitoyl-Myelin-proteolipids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Palmitoyl-proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Palmitoyl-proteins",
            "AraCyc: Palmitoyl-proteins",
            "BrachyCyc: Palmitoyl-proteins",
            "ChlamyCyc: Palmitoyl-proteins",
            "CornCyc: Palmitoyl-proteins",
            "MetaCyc: Palmitoyl-proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27832",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Palmitoyl-proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PchE",
        "abstract_compound": null,
        "aliases": [
            "Name: PchE",
            "MetaCyc: PchE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26N3O8PR2S",
        "id": "cpd27833",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PchE",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.16;1:13:15.61;1:15:12.69;1:19:10.07;1:28:1.87",
        "pkb": "1:14:-2.01;1:15:-3.81;1:24:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PchF",
        "abstract_compound": null,
        "aliases": [
            "Name: PchF",
            "MetaCyc: PchF"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26N3O8PR2S",
        "id": "cpd27834",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PchF",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.16;1:13:15.61;1:15:12.69;1:19:10.07;1:28:1.87",
        "pkb": "1:14:-2.01;1:15:-3.81;1:24:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pectin",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl-esterified-homogalacturonan",
            "AraCyc: Pectin",
            "BrachyCyc: Pectin",
            "CornCyc: Pectin",
            "MaizeCyc: Pectin",
            "MetaCyc: Methyl-esterified-homogalacturonan; Pectin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O17R2",
        "id": "cpd27835",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pectin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.64;1:23:13.67;1:24:14.15;1:25:12.47;1:26:12.96;1:27:11.97",
        "pkb": "1:22:-3.44;1:23:-3.65;1:24:-3.65;1:25:-3.90;1:26:-3.69;1:27:-3.95;1:34:-3.99;1:37:-4.61",
        "smiles": "*[C@H]1O[C@H](C(=O)OC)[C@H](O[C@H]2O[C@H](C(=O)OC)[C@H](O[C@H]3O[C@H](C(=O)OC)[C@H](*)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide-3-hydroxy-L-Aspartates",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide-3-hydroxy-L-Aspartates",
            "MetaCyc: Peptide-3-hydroxy-L-Aspartates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NO4R2",
        "id": "cpd27836",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptide-3-hydroxy-L-Aspartates",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.30;1:7:13.59;1:8:2.62",
        "pkb": "1:5:7.06;1:6:-7.62;1:7:-4.09",
        "smiles": "*[NH2+][C@H](C(*)=O)C(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide-C-terminal-Glycines",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide-C-terminal-Glycines",
            "ChlamyCyc: Peptide-C-terminal-Glycines",
            "MetaCyc: Peptide-C-terminal-Glycines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NO2R",
        "id": "cpd27837",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptide-C-terminal-Glycines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.69",
        "pkb": "1:3:8.73",
        "smiles": "*[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptide-Group",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Peptide-Group",
            "PoplarCyc: Peptide-Group",
            "SoyCyc: Peptide-Group"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27838",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptide-Group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptides",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Peptides",
            "BrachyCyc: Peptides",
            "ChlamyCyc: Peptides",
            "CornCyc: Peptides",
            "MetaCyc: Peptides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HR",
        "id": "cpd27839",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptides-with-Leader-Sequence",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptides-with-Leader-Sequence",
            "AraCyc: Peptides-with-Leader-Sequence",
            "ChlamyCyc: Peptides-with-Leader-Sequence",
            "CornCyc: Peptides-with-Leader-Sequence",
            "EcoCyc: Peptides-with-Leader-Sequence",
            "MetaCyc: Peptides-with-Leader-Sequence"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27840",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptides-with-Leader-Sequence",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptides-with-pro-in-3rd-position",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptides-with-pro-in-3rd-position",
            "MetaCyc: Peptides-with-pro-in-3rd-position"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N4O4R4",
        "id": "cpd27841",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptides-with-pro-in-3rd-position",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.22;1:4:19.00;1:17:14.67",
        "pkb": "1:6:-2.36;1:10:9.53;1:11:-3.60;1:18:-4.38;1:22:-7.84",
        "smiles": "*C(=O)[C@H](*)NC(=O)[C@@H]1CCCN1C(=O)[C@H](*)NC(=O)[C@H](*)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidoglycan-With-Cleaved-Nac",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Peptidoglycan-With-Cleaved-Nac",
            "CornCyc: Peptidoglycan-With-Cleaved-Nac",
            "EcoCyc: Peptidoglycan-With-Cleaved-Nac",
            "MetaCyc: Peptidoglycan-With-Cleaved-Nac"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C82H129N6O21P2R",
        "id": "cpd27842",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptidoglycan-With-Cleaved-Nac",
        "notes": [
            "GC"
        ],
        "pka": "1:84:13.54;1:85:12.46;1:86:11.28;1:88:11.87;1:93:3.76;1:100:3.26;1:101:2.79;1:104:1.71",
        "pkb": "",
        "smiles": "*[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\C)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidoglycans",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidoglycans",
            "AraCyc: Peptidoglycans",
            "BrachyCyc: Peptidoglycans",
            "CornCyc: Peptidoglycans",
            "EcoCyc: Peptidoglycans",
            "MetaCyc: Peptidoglycans"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C94H152N8O26P2R",
        "id": "cpd27843",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptidoglycans",
        "notes": [
            "GC"
        ],
        "pka": "1:97:12.05;1:98:13.71;1:102:13.01;1:115:3.79;1:116:3.30;1:119:2.82;1:120:1.71",
        "pkb": "1:95:11.34",
        "smiles": "*C([NH3+])CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]1NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidyl-AminoAcyl-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-AminoAcyl-tRNAs",
            "MetaCyc: Peptidyl-AminoAcyl-tRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27844",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptidyl-AminoAcyl-tRNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Peptidyl-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-tRNAs",
            "MetaCyc: Peptidyl-tRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27845",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptidyl-tRNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perillyl-Alcohols",
        "abstract_compound": null,
        "aliases": [
            "Name: Perillyl-Alcohols",
            "MetaCyc: Perillyl-Alcohols",
            "PlantCyc: Perillyl-Alcohols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.58,
        "deltagerr": 1.05,
        "formula": "C10H16O",
        "id": "cpd27846",
        "inchikey": "NDTYTMIUWGWIMO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.0,
        "name": "Perillyl-Alcohols",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.86",
        "pkb": "1:11:-1.99",
        "smiles": "C=C(C)C1CC=C(CO)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Persulfurated-L-cysteine-desulfurases",
        "abstract_compound": null,
        "aliases": [
            "Name: Persulfurated-L-cysteine-desulfurases",
            "AraCyc: Persulfurated-L-cysteine-desulfurases",
            "CornCyc: Persulfurated-L-cysteine-desulfurases",
            "EcoCyc: Persulfurated-L-cysteine-desulfurases",
            "MetaCyc: Persulfurated-L-cysteine-desulfurases",
            "PlantCyc: Persulfurated-L-cysteine-desulfurases"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NOR2S2",
        "id": "cpd27847",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Persulfurated-L-cysteine-desulfurases",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.17;1:6:9.46",
        "pkb": "1:4:7.22;1:5:-7.61",
        "smiles": "*[NH2+][C@@H](CSS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Perthiols",
        "abstract_compound": null,
        "aliases": [
            "Name: Perthiols",
            "MaizeCyc: Perthiols",
            "MetaCyc: Perthiols",
            "PoplarCyc: Perthiols",
            "SoyCyc: Perthiols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS2",
        "id": "cpd27848",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Perthiols",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.77",
        "pkb": "",
        "smiles": "*SS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petrosel-2-enoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Petrosel-2-enoyl-ACPs; a (2E,6Z)-octadeca-2,6-dienoyl-[acp]; a (2E,6Z)-octadecadienoyl-[acp]; a petrosel-2-enoyl-[acp]",
            "BrachyCyc: Petrosel-2-enoyl-ACPs",
            "MaizeCyc: Petrosel-2-enoyl-ACPs",
            "MetaCyc: Petrosel-2-enoyl-ACPs",
            "PlantCyc: Petrosel-2-enoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O8PRS",
        "id": "cpd27849",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Petrosel-2-enoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:32:15.88;1:33:15.32;1:35:12.69;1:40:18.58;1:47:1.87",
        "pkb": "1:34:-2.01;1:35:-3.81;1:43:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC/C=C\\CCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Petroselinoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Petroselinoyl-ACPs; a (6Z)-octadec-6-enoyl-[acp]; a petroselinoyl-[acp]; a petroselinoyl-[acyl-carrier-protein]",
            "AraCyc: Petroselinoyl-ACPs",
            "BrachyCyc: Petroselinoyl-ACPs",
            "CornCyc: Petroselinoyl-ACPs",
            "MaizeCyc: Petroselinoyl-ACPs",
            "MetaCyc: Petroselinoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H55N2O8PRS",
        "id": "cpd27850",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Petroselinoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:32:15.90;1:33:15.32;1:35:12.69;1:40:18.58;1:47:1.87",
        "pkb": "1:34:-2.01;1:35:-3.81;1:43:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC/C=C\\CCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenolic-Donors",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenolic-Donors",
            "AraCyc: Phenolic-Donors",
            "CornCyc: Phenolic-Donors",
            "EcoCyc: Phenolic-Donors",
            "MaizeCyc: Phenolic-Donors",
            "MetaCyc: Phenolic-Donors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5OR",
        "id": "cpd27851",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phenolic-Donors",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.41",
        "pkb": "1:7:-5.97",
        "smiles": "*c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenoxyl-rad-of-phenolic-donors",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenoxyl-rad-of-phenolic-donors",
            "AraCyc: Phenoxyl-rad-of-phenolic-donors",
            "CornCyc: Phenoxyl-rad-of-phenolic-donors",
            "EcoCyc: Phenoxyl-rad-of-phenolic-donors",
            "MaizeCyc: Phenoxyl-rad-of-phenolic-donors",
            "MetaCyc: Phenoxyl-rad-of-phenolic-donors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4OR",
        "id": "cpd27852",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phenoxyl-rad-of-phenolic-donors",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*c1ccc([O])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenyl-Acetates",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenyl-Acetates",
            "MetaCyc: Phenyl-Acetates",
            "SorghumCyc: Phenyl-Acetates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H3O2R5",
        "id": "cpd27853",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phenyl-Acetates",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-7.14",
        "smiles": "*c1c(*)c(*)c(OC(C)=O)c(*)c1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phos-G-protein-coupled-receptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Phos-G-protein-coupled-receptors",
            "MetaCyc: Phos-G-protein-coupled-receptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27854",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phos-G-protein-coupled-receptors",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphatase-2A-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatase-2A-leucine",
            "MetaCyc: Phosphatase-2A-leucine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12NO2R",
        "id": "cpd27855",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatase-2A-leucine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.60",
        "pkb": "1:7:9.07",
        "smiles": "*[NH2+][C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phosphatase-2A-leucine-methyl-ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatase-2A-leucine-methyl-ester",
            "MetaCyc: Phosphatase-2A-leucine-methyl-ester"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14NO2R",
        "id": "cpd27856",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatase-2A-leucine-methyl-ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:5.43;1:9:-7.31",
        "smiles": "*N[C@@H](CC(C)C)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-3-Methyl-2-Oxobut-Dehydrogenases",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospho-3-Methyl-2-Oxobut-Dehydrogenases",
            "MetaCyc: Phospho-3-Methyl-2-Oxobut-Dehydrogenases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27857",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phospho-3-Methyl-2-Oxobut-Dehydrogenases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-DNA-directed-RNA-polymerases",
        "abstract_compound": null,
        "aliases": [
            "Name: Phospho-DNA-directed-RNA-polymerases",
            "AraCyc: Phospho-DNA-directed-RNA-polymerases",
            "CornCyc: Phospho-DNA-directed-RNA-polymerases",
            "MaizeCyc: Phospho-DNA-directed-RNA-polymerases",
            "MetaCyc: Phospho-DNA-directed-RNA-polymerases",
            "PoplarCyc: Phospho-DNA-directed-RNA-polymerases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27858",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phospho-DNA-directed-RNA-polymerases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-ERK",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Phospho-ERK"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27859",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phospho-ERK",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phospho-MEK",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Phospho-MEK"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27860",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 10000000.0,
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            "MaizeCyc: Phosphorylated-IkB-proteins",
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        "abbreviation": "Phosphorylated-tyrosine-3-monooxygenases",
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        "abbreviation": "Phosphoserines",
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            "ChlamyCyc: Phosphoserines",
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        "source": "Primary Database"
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        "name": "PqqA-Proteins",
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        "pka": "1:12:14.58;1:13:15.24;1:14:13.39;1:15:12.44;1:33:9.32;1:37:2.96",
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        "mass": 10000000.0,
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        "abbreviation": "Pre-tRNA-5-prime-half-molecules",
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            "MaizeCyc: Pre-tRNA-5-prime-half-molecules",
            "MetaCyc: Pre-tRNA-5-prime-half-molecules",
            "PoplarCyc: Pre-tRNA-5-prime-half-molecules"
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        "deltag": 10000000.0,
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        "name": "Precursor-of-hydrogenase-3",
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        "source": "Primary Database"
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        "abbreviation": "Primary-Alcohols",
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            "ChlamyCyc: Primary-Alcohols",
            "CornCyc: Primary-Alcohols",
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        "name": "Primary-Alcohols",
        "notes": [
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        "pka": "1:2:17.77",
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        "abbreviation": "Pro-tRNA-2-O-MeCytidine4",
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        "mass": 10000000.0,
        "name": "Pro-tRNA-Cytidine4",
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        "abbreviation": "Processed-Mitochondrial-Proteins",
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            "CornCyc: Processed-Mitochondrial-Proteins",
            "MetaCyc: Processed-Mitochondrial-Proteins",
            "PoplarCyc: Processed-Mitochondrial-Proteins",
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        "abbreviation": "Procollagenases",
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        "name": "Procollagenases",
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        "source": "Primary Database"
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        "abbreviation": "Procollagens",
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        "abbreviation": "Prolipoproteins",
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        "mass": 10000000.0,
        "name": "Prolipoproteins",
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        "name": "Prolyltripeptides",
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        "name": "Prot-Alanines",
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        "smiles": "*[NH2+][C@@H](C)C(*)=O",
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        "name": "Prot-Glycinamides",
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        "pka": "1:6:15.64;1:7:12.62",
        "pkb": "1:5:9.45;1:8:-4.79;1:9:-2.60",
        "smiles": "*[NH2+][C@@H](*)C(=O)NCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-3-phospho-L-histidines",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: Protein-3-phospho-L-histidines",
            "MaizeCyc: Protein-3-phospho-L-histidines",
            "MetaCyc: Protein-3-phospho-L-histidines",
            "PoplarCyc: Protein-3-phospho-L-histidines"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O4PR2",
        "id": "cpd27926",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-3-phospho-L-histidines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.87;1:12:0.35;1:13:6.13",
        "pkb": "1:7:6.85;1:8:3.80;1:10:-7.61;1:12:-8.72",
        "smiles": "*[NH2+]C(Cc1cncn1P(=O)([O-])[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: Protein-Amino-Acids",
            "MetaCyc: Protein-Amino-Acids"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3NOR3",
        "id": "cpd27927",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Amino-Acids",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:10.01;1:4:-7.41",
        "smiles": "*[NH2+]C(*)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-C",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-C",
            "MetaCyc: Protein-C"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27928",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-C",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-D-serines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-D-serines",
            "MetaCyc: Protein-D-serines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R2",
        "id": "cpd27929",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-D-serines",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:6:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:6:-2.78",
        "smiles": "*[NH2+][C@H](CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Disulfides",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-Disulfides",
            "AraCyc: Protein-Disulfides",
            "BrachyCyc: Protein-Disulfides",
            "ChlamyCyc: Protein-Disulfides",
            "CornCyc: Protein-Disulfides",
            "MetaCyc: Protein-Disulfides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R5S2",
        "id": "cpd27930",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Disulfides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**1:*:*(*)ss1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Dithiols",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-Dithiols",
            "AraCyc: Protein-Dithiols",
            "BrachyCyc: Protein-Dithiols",
            "ChlamyCyc: Protein-Dithiols",
            "CornCyc: Protein-Dithiols",
            "MetaCyc: Protein-Dithiols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2R5S2",
        "id": "cpd27931",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Dithiols",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.22;1:2:11.12",
        "pkb": "",
        "smiles": "**(S)**(*)S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Glutamates",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Protein-Glutamates",
            "CornCyc: Protein-Glutamates",
            "EcoCyc: Protein-Glutamates",
            "MaizeCyc: Protein-Glutamates",
            "MetaCyc: Protein-Glutamates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO3R2",
        "id": "cpd27932",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Glutamates",
        "notes": [
            "GC"
        ],
        "pka": "1:8:3.73",
        "pkb": "1:6:7.66;1:7:-7.60",
        "smiles": "*[NH2+]C(CCC(=O)[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Glycines",
        "abstract_compound": null,
        "aliases": [
            "ChlamyCyc: Protein-Glycines",
            "MetaCyc: Protein-Glycines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4NOR2",
        "id": "cpd27933",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Glycines",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.01",
        "pkb": "1:3:7.46;1:4:-7.59",
        "smiles": "*[NH2+]CC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Histidines",
        "abstract_compound": null,
        "aliases": [
            "Name: Apo-Base-off-His-on-Enzymes; Apo-Methionine-synthase; Apo-Methylmalonyl-CoA-Mutase; Hpr-Histidine; PTS-I-Histidines; Protein-Histidines; RNA-3-prime-P-cyclase-L-histidine; RNA-Ligase-L-histidine; THI5-L-histidine",
            "AraCyc: Protein-Histidines",
            "BrachyCyc: Protein-Histidines",
            "CornCyc: Protein-Histidines",
            "MaizeCyc: Protein-Histidines",
            "MetaCyc: Apo-Base-off-His-on-Enzymes; Apo-Methionine-synthase; Apo-Methylmalonyl-CoA-Mutase; Hpr-Histidine; PTS-I-Histidines; Protein-Histidines; RNA-3-prime-P-cyclase-L-histidine; RNA-Ligase-L-histidine; THI5-L-histidine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N3OR2",
        "id": "cpd27934",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Histidines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.66;1:8:13.09",
        "pkb": "1:7:7.17;1:9:6.09;1:10:-7.63",
        "smiles": "*[NH2+][C@@H](Cc1c[nH]cn1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-Arginines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-L-Arginines",
            "AraCyc: Protein-L-Arginines",
            "BrachyCyc: Protein-L-Arginines",
            "CornCyc: Protein-L-Arginines",
            "MaizeCyc: Protein-L-Arginines",
            "MetaCyc: Protein-L-Arginines"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N4OR2",
        "id": "cpd27935",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-Arginines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:7.30;1:9:11.48;1:10:-0.35;1:11:-7.60",
        "smiles": "*[NH2+][C@@H](CCCNC(N)=[NH2+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-Asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-L-Asparagine",
            "AraCyc: Protein-L-Asparagine",
            "BrachyCyc: Protein-L-Asparagine",
            "ChlamyCyc: Protein-L-Asparagine",
            "CornCyc: Protein-L-Asparagine",
            "MetaCyc: Protein-L-Asparagine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7N2O2R2",
        "id": "cpd27936",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-Asparagine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.98;1:6:15.98",
        "pkb": "1:5:6.93;1:7:-7.91;1:8:-2.84",
        "smiles": "*[NH2+][C@@H](CC(N)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-Aspartates",
        "abstract_compound": null,
        "aliases": [
            "Name: Beta-phosphoglucomutase; Protein-L-Aspartates; Ribosomal-protein-S12-Asp89",
            "AraCyc: Protein-L-Aspartates",
            "CornCyc: Protein-L-Aspartates",
            "MetaCyc: Beta-phosphoglucomutase; Protein-L-Aspartates; Ribosomal-protein-S12-Asp89",
            "PoplarCyc: Protein-L-Aspartates",
            "SoyCyc: Protein-L-Aspartates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NO3R2",
        "id": "cpd27937",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-Aspartates",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.58;1:7:3.29",
        "pkb": "1:5:7.54;1:6:-7.60",
        "smiles": "*[NH2+][C@@H](CC(=O)[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-Methionine-S-Oxides",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Protein-L-Methionine-S-Oxides",
            "BrachyCyc: Protein-L-Methionine-S-Oxides",
            "ChlamyCyc: Protein-L-Methionine-S-Oxides",
            "CornCyc: Protein-L-Methionine-S-Oxides",
            "MetaCyc: Protein-L-Methionine-S-Oxides"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10NO2R2S",
        "id": "cpd27938",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-Methionine-S-Oxides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:7.22;1:7:-7.48;1:8:-8.21",
        "smiles": "*[NH2+][C@@H](CCS(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-L-glutamine; Release-factor-L-glutamine; Ribosomal-protein-L3-L-glutamine",
            "EcoCyc: Protein-L-glutamine",
            "MaizeCyc: Protein-L-glutamine",
            "MetaCyc: Protein-L-glutamine; Release-factor-L-glutamine; Ribosomal-protein-L3-L-glutamine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9N2O2R2",
        "id": "cpd27939",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.96",
        "pkb": "1:6:7.43;1:8:-7.63;1:9:-1.63",
        "smiles": "*[NH2+][C@@H](CCC(N)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-L-lysine",
            "AraCyc: Protein-L-lysine",
            "BrachyCyc: Protein-L-lysine",
            "ChlamyCyc: Protein-L-lysine",
            "CornCyc: Protein-L-lysine",
            "MetaCyc: Protein-L-lysine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H14N2OR2",
        "id": "cpd27940",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:10.17;1:8:7.63;1:9:-7.60",
        "smiles": "*[NH2+][C@@H](CCCC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-L-methionine",
            "AraCyc: Protein-L-methionine",
            "BrachyCyc: Protein-L-methionine",
            "ChlamyCyc: Protein-L-methionine",
            "CornCyc: Protein-L-methionine",
            "MetaCyc: Protein-L-methionine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10NOR2S",
        "id": "cpd27941",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-methionine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:7.64;1:7:-7.60",
        "smiles": "*[NH2+][C@@H](CCSC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-methionine-R-S-oxides",
        "abstract_compound": null,
        "aliases": [
            "Name: F-actin-L-methionine-S-Oxide-44; F-actin-L-methionine-S-Oxide-47; Protein-L-methionine-R-S-oxides",
            "AraCyc: Protein-L-methionine-R-S-oxides",
            "CornCyc: Protein-L-methionine-R-S-oxides",
            "EcoCyc: Protein-L-methionine-R-S-oxides",
            "MetaCyc: F-actin-L-methionine-S-Oxide-44; F-actin-L-methionine-S-Oxide-47; Protein-L-methionine-R-S-oxides",
            "PoplarCyc: Protein-L-methionine-R-S-oxides"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10NO2R2S",
        "id": "cpd27942",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-methionine-R-S-oxides",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:7.22;1:7:-7.48;1:8:-8.21",
        "smiles": "*[NH2+][C@@H](CC[S@@](C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-L-serines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-L-serines",
            "BrachyCyc: Protein-L-serines",
            "MetaCyc: Protein-L-serines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R2",
        "id": "cpd27943",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-L-serines",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:6:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:6:-2.78",
        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-N-acetyl-D-glucosamin-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-N-acetyl-D-glucosamin-L-serine",
            "MetaCyc: Protein-N-acetyl-D-glucosamin-L-serine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H19N2O7R2",
        "id": "cpd27944",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-N-acetyl-D-glucosamin-L-serine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.73;1:15:14.71;1:17:13.34;1:18:11.47",
        "pkb": "1:12:6.92;1:15:-2.98;1:16:-1.57;1:17:-3.64;1:18:-4.23;1:19:-6.27;1:20:-4.53",
        "smiles": "*[NH2+]C(CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-N-acetyl-D-glucosamine-L-thr",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-N-acetyl-D-glucosamine-L-thr",
            "MetaCyc: Protein-N-acetyl-D-glucosamine-L-thr"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21N2O7R2",
        "id": "cpd27945",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-N-acetyl-D-glucosamine-L-thr",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.74;1:16:14.71;1:18:13.34;1:19:11.48",
        "pkb": "1:13:7.05;1:16:-2.98;1:17:-1.57;1:18:-3.64;1:19:-4.23;1:20:-6.29;1:21:-4.53",
        "smiles": "*[NH2+][C@H](C(*)=O)[C@@H](C)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-N-methyl-histidines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-N-methyl-histidines",
            "MetaCyc: Protein-N-methyl-histidines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N3OR2",
        "id": "cpd27946",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-N-methyl-histidines",
        "notes": [
            "GC"
        ],
        "pka": "1:6:18.50",
        "pkb": "1:8:7.10;1:9:5.76;1:11:-7.63",
        "smiles": "*[NH2+][C@@H](Cc1cn(C)cn1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-N-phosphohistidine",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Protein-N-phosphohistidine",
            "RiceCyc: Protein-N-phosphohistidine",
            "SorghumCyc: Protein-N-phosphohistidine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O4PR2",
        "id": "cpd27947",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-N-phosphohistidine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.65;1:11:0.36;1:12:6.20",
        "pkb": "1:7:7.07;1:8:3.42;1:10:-7.63;1:11:-8.72",
        "smiles": "*[NH2+]C(Cc1cn(P(=O)([O-])[O-])cn1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-N5-alkylglutamines",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: Protein-N5-alkylglutamines",
            "MetaCyc: Protein-N5-alkylglutamines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N2O2R3",
        "id": "cpd27948",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-N5-alkylglutamines",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.07",
        "pkb": "1:7:7.43;1:9:-7.63;1:10:-1.45",
        "smiles": "*CNC(=O)CC[C@H]([NH2+]*)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-N5-methyl-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Release-factor-N5-Methyl-L-glutamine; Ribosomal-protein-L3-N5M-L-glutamine",
            "EcoCyc: Protein-N5-methyl-L-glutamine",
            "MetaCyc: Protein-N5-methyl-L-glutamine; Release-factor-N5-Methyl-L-glutamine; Ribosomal-protein-L3-N5M-L-glutamine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N2O2R2",
        "id": "cpd27949",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-N5-methyl-L-glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.48",
        "pkb": "1:7:7.43;1:9:-7.63;1:10:-1.63",
        "smiles": "*[NH2+][C@@H](CCC(=O)NC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Ox-Disulfides",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-Ox-Disulfides",
            "BrachyCyc: Protein-Ox-Disulfides",
            "EcoCyc: Protein-Ox-Disulfides",
            "MaizeCyc: Protein-Ox-Disulfides",
            "MetaCyc: Protein-Ox-Disulfides"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N3O2R3S2",
        "id": "cpd27950",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Ox-Disulfides",
        "notes": [
            "GC"
        ],
        "pka": "1:13:11.58",
        "pkb": "1:4:-7.59;1:10:6.61;1:11:-8.99;1:16:7.40",
        "smiles": "*N[C@H]1CSSC[C@@H](C(*)=O)[NH2+]*NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Phosphoserines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-Phosphoserines",
            "BrachyCyc: Protein-Phosphoserines",
            "MetaCyc: Protein-Phosphoserines"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H5NO5PR2",
        "id": "cpd27951",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Phosphoserines",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.63;1:7:1.47;1:8:6.45",
        "pkb": "1:4:7.49;1:5:-7.62",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Phosphothreonines",
        "abstract_compound": null,
        "aliases": [
            "Name: MAP-Kinase-L-Phosphothreonine; Protein-Phosphothreonines; Pyruvate-phosphate-dikinase-Thr-P",
            "BrachyCyc: Protein-Phosphothreonines",
            "MetaCyc: MAP-Kinase-L-Phosphothreonine; Protein-Phosphothreonines; Pyruvate-phosphate-dikinase-Thr-P"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7NO5PR2",
        "id": "cpd27952",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Phosphothreonines",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.75;1:7:1.45;1:9:6.44",
        "pkb": "1:5:7.61;1:6:-7.62",
        "smiles": "*[NH2+][C@H](C(*)=O)[C@@H](C)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Red-Disulfides",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-Red-Disulfides",
            "BrachyCyc: Protein-Red-Disulfides",
            "EcoCyc: Protein-Red-Disulfides",
            "MaizeCyc: Protein-Red-Disulfides",
            "MetaCyc: Protein-Red-Disulfides"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N3O2R3S2",
        "id": "cpd27953",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Red-Disulfides",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.30;1:12:9.71;1:13:13.07",
        "pkb": "1:4:-7.59;1:10:6.68;1:11:-8.94;1:16:8.28",
        "smiles": "*N[C@@H](CS)C(=O)N*[NH2+][C@@H](CS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-S-farnesyl-L-cysteines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-S-farnesyl-L-cysteines",
            "AraCyc: Protein-S-farnesyl-L-cysteines",
            "CornCyc: Protein-S-farnesyl-L-cysteines",
            "MetaCyc: Protein-S-farnesyl-L-cysteines",
            "PoplarCyc: Protein-S-farnesyl-L-cysteines",
            "SoyCyc: Protein-S-farnesyl-L-cysteines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30NOR2S",
        "id": "cpd27954",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-S-farnesyl-L-cysteines",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.98",
        "pkb": "1:19:7.26;1:20:-7.61",
        "smiles": "*[NH2+][C@@H](CSC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-S-methyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-S-methyl-L-cysteine; Trehalose-P-synthase-S-methyl-L-cysteine",
            "BrachyCyc: Protein-S-methyl-L-cysteine",
            "ChlamyCyc: Protein-S-methyl-L-cysteine",
            "EcoCyc: Protein-S-methyl-L-cysteine",
            "MetaCyc: Protein-S-methyl-L-cysteine; Trehalose-P-synthase-S-methyl-L-cysteine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8NOR2S",
        "id": "cpd27955",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-S-methyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.98",
        "pkb": "1:5:7.27;1:6:-7.61",
        "smiles": "*[NH2+][C@@H](CSC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Serines",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Protein-Serines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R2",
        "id": "cpd27956",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Serines",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:6:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:6:-2.78",
        "smiles": "*[NH2+]C(CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-Tyrosines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-Tyrosines",
            "AraCyc: Protein-Tyrosines",
            "BrachyCyc: Protein-Tyrosines",
            "ChlamyCyc: Protein-Tyrosines",
            "CornCyc: Protein-Tyrosines",
            "MetaCyc: Protein-Tyrosines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10NO2R2",
        "id": "cpd27957",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-Tyrosines",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.51",
        "pkb": "1:10:7.21;1:11:-7.60;1:12:-5.96",
        "smiles": "*[NH2+][C@@H](Cc1ccc(O)cc1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-With-N-Terminal-D-AminoAcids",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-With-N-Terminal-D-AminoAcids",
            "MetaCyc: Protein-With-N-Terminal-D-AminoAcids"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6N2O2R3",
        "id": "cpd27958",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-With-N-Terminal-D-AminoAcids",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.80",
        "pkb": "1:3:9.79;1:4:-2.87;1:11:-7.78",
        "smiles": "*C(=O)[C@H](*)NC(=O)[C@@H](*)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-With-N-Terminal-Met",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-With-N-Terminal-Met",
            "AraCyc: Protein-With-N-Terminal-Met",
            "CornCyc: Protein-With-N-Terminal-Met",
            "EcoCyc: Protein-With-N-Terminal-Met",
            "MetaCyc: Protein-With-N-Terminal-Met"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N2O2R2S",
        "id": "cpd27959",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-With-N-Terminal-Met",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.07",
        "pkb": "1:6:8.38;1:7:-4.09;1:14:-7.84",
        "smiles": "*C(=O)[C@H](*)NC(=O)[C@@H]([NH3+])CCSC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-With-N-Terminal-Tryptophans",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-With-N-Terminal-Tryptophans",
            "MetaCyc: Protein-With-N-Terminal-Tryptophans"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N3O2R2",
        "id": "cpd27960",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-With-N-Terminal-Tryptophans",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.17;1:15:14.77",
        "pkb": "1:12:7.92;1:14:-4.35;1:20:-7.84",
        "smiles": "*C(=O)[C@H](*)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-a-D-glucosyl-1-2-b-D-galactosyls",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Protein-a-D-glucosyl-1-2-b-D-galactosyls"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27961",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-a-D-glucosyl-1-2-b-D-galactosyls",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-b-D-galactosyl-L-hydroxylysines",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: Protein-b-D-galactosyl-L-hydroxylysines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27962",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-b-D-galactosyl-L-hydroxylysines",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-disaccharide-L-ser",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-disaccharide-L-ser",
            "MetaCyc: Protein-disaccharide-L-ser"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H32N3O11R2",
        "id": "cpd27963",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-disaccharide-L-ser",
        "notes": [
            "GC"
        ],
        "pka": "1:21:12.67;1:22:11.62;1:24:15.03;1:27:13.30;1:28:14.42;1:29:12.18",
        "pkb": "1:20:6.91;1:24:-2.98;1:25:-1.34;1:27:-3.65;1:28:-3.68;1:29:-3.95",
        "smiles": "*[NH2+][C@@H](CO[C@@H]1O[C@H](C)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-erythrulosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-erythrulosamines",
            "MetaCyc: Protein-erythrulosamines"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H20N2O4R2",
        "id": "cpd27964",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-erythrulosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.40;1:14:15.31;1:16:12.60",
        "pkb": "1:11:7.47;1:12:8.15;1:13:-7.54;1:14:-3.01;1:15:-8.47;1:16:-3.85",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-fructosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-fructosamines",
            "MetaCyc: Protein-fructosamines"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24N2O6R2",
        "id": "cpd27965",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-fructosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.39;1:16:15.66;1:18:13.37;1:19:12.20;1:20:14.63",
        "pkb": "1:13:7.47;1:14:8.15;1:16:-2.97;1:18:-3.52;1:19:-3.97;1:20:-3.68",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-gamma-glutamates",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Protein-gamma-glutamates",
            "ChlamyCyc: Protein-gamma-glutamates",
            "CornCyc: Protein-gamma-glutamates",
            "MetaCyc: Protein-gamma-glutamates",
            "PoplarCyc: Protein-gamma-glutamates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO3R2",
        "id": "cpd27966",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-gamma-glutamates",
        "notes": [
            "GC"
        ],
        "pka": "1:9:1.56",
        "pkb": "1:6:8.71;1:7:-7.50",
        "smiles": "*[NH2+][C@H](CCC(*)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-heptasaccharide-L-asn",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-heptasaccharide-L-asn",
            "MetaCyc: Protein-heptasaccharide-L-asn"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H98N9O36R2",
        "id": "cpd27967",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-heptasaccharide-L-asn",
        "notes": [
            "GC"
        ],
        "pka": "1:63:12.51;1:64:11.78;1:65:12.02;1:66:12.87;1:67:12.25;1:68:10.91;1:69:11.47",
        "pkb": "1:61:6.93",
        "smiles": "*[NH2+]C(CC(=O)N[C@H]1O[C@H](C)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-hydroxyprolines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-hydroxyprolines",
            "MetaCyc: Protein-hydroxyprolines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO2R2",
        "id": "cpd27968",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-hydroxyprolines",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.87",
        "pkb": "1:6:4.29;1:7:-7.71;1:8:-2.86",
        "smiles": "*C(=O)[C@@H]1C[C@@H](O)CN1*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-methylthio-L-aspartates",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Protein-methylthio-L-aspartates",
            "MetaCyc: Protein-methylthio-L-aspartates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27969",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-methylthio-L-aspartates",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-p22",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-p22",
            "MetaCyc: Protein-p22"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27970",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-p22",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-p48",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-p48",
            "MetaCyc: Protein-p48"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27971",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-p48",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-phospho-L-histidines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-phospho-L-histidines; Protein-tauphospho-L-histidines",
            "AraCyc: Protein-phospho-L-histidines",
            "BrachyCyc: Protein-phospho-L-histidines",
            "CornCyc: Protein-phospho-L-histidines",
            "MaizeCyc: Protein-phospho-L-histidines",
            "MetaCyc: Protein-phospho-L-histidines; Protein-tauphospho-L-histidines"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O4PR2",
        "id": "cpd27972",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-phospho-L-histidines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.65;1:11:0.36;1:13:6.20",
        "pkb": "1:7:7.07;1:8:3.42;1:10:-7.63;1:11:-8.72",
        "smiles": "*[NH2+][C@@H](Cc1cn(P(=O)([O-])[O-])cn1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-phospho-erythrulosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-phospho-erythrulosamines",
            "MetaCyc: Protein-phospho-erythrulosamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19N2O7PR2",
        "id": "cpd27973",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-phospho-erythrulosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.72;1:14:14.46;1:17:0.87;1:18:5.90",
        "pkb": "1:11:7.54;1:12:8.39;1:13:-7.60;1:14:-3.03",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@@H](CO)OP(=O)([O-])[O-])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-phospho-fructosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-phospho-fructosamines",
            "MetaCyc: Protein-phospho-fructosamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H23N2O9PR2",
        "id": "cpd27974",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-phospho-fructosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.88;1:16:15.67;1:18:14.22;1:19:12.82;1:21:0.89;1:22:5.92",
        "pkb": "1:13:7.54;1:14:8.39;1:16:-2.97;1:18:-3.52;1:19:-3.70",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H](O)CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-phospho-psicosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-phospho-psicosamines",
            "MetaCyc: Protein-phospho-psicosamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H23N2O9PR2",
        "id": "cpd27975",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-phospho-psicosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.88;1:16:15.67;1:18:14.22;1:19:12.82;1:21:0.89;1:22:5.92",
        "pkb": "1:13:7.54;1:14:8.39;1:16:-2.97;1:18:-3.52;1:19:-3.70",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H](O)CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-phospho-ribulosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-phospho-ribulosamines",
            "MetaCyc: Protein-phospho-ribulosamines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H21N2O8PR2",
        "id": "cpd27976",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-phospho-ribulosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.91;1:15:15.23;1:17:13.25;1:19:0.91;1:20:5.93",
        "pkb": "1:12:7.54;1:13:8.39;1:15:-2.98;1:17:-3.58",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@H](OP(=O)([O-])[O-])[C@H](O)CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-psicosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-psicosamines",
            "MetaCyc: Protein-psicosamines"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24N2O6R2",
        "id": "cpd27977",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-psicosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.39;1:16:15.66;1:18:13.37;1:19:12.20;1:20:14.63",
        "pkb": "1:13:7.47;1:14:8.15;1:16:-2.97;1:18:-3.52;1:19:-3.97;1:20:-3.68",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-ribulosamines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-ribulosamines",
            "MetaCyc: Protein-ribulosamines"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H22N2O5R2",
        "id": "cpd27978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-ribulosamines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.39;1:15:15.56;1:17:14.04;1:18:12.28",
        "pkb": "1:12:7.47;1:13:8.15;1:14:-7.60;1:15:-2.98;1:17:-3.56;1:18:-3.97",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-trisaccharide-L-ser",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-trisaccharide-L-ser",
            "MetaCyc: Protein-trisaccharide-L-ser"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H42N3O16R2",
        "id": "cpd27979",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-trisaccharide-L-ser",
        "notes": [
            "GC"
        ],
        "pka": "1:27:11.50;1:28:11.99;1:34:13.26;1:35:14.80;1:36:13.94;1:37:12.36;1:38:12.74",
        "pkb": "1:26:6.91;1:34:-3.65;1:35:-3.68;1:36:-3.69;1:37:-3.95;1:38:-3.95",
        "smiles": "*[NH2+][C@@H](CO[C@@H]1O[C@H](C)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-tyrosine-O-sulfates",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-tyrosine-O-sulfates",
            "AraCyc: Protein-tyrosine-O-sulfates",
            "CornCyc: Protein-tyrosine-O-sulfates",
            "MetaCyc: Protein-tyrosine-O-sulfates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9NO5R2S",
        "id": "cpd27980",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-tyrosine-O-sulfates",
        "notes": [
            "GC"
        ],
        "pka": "1:12:-2.08",
        "pkb": "1:10:7.20;1:11:-7.60",
        "smiles": "*[NH2+][C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-tyrosine-phosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: MAP-Kinase-L-Phosphotyrosine; Protein-tyrosine-phosphates",
            "AraCyc: Protein-tyrosine-phosphates",
            "BrachyCyc: Protein-tyrosine-phosphates",
            "ChlamyCyc: Protein-tyrosine-phosphates",
            "CornCyc: Protein-tyrosine-phosphates",
            "MetaCyc: MAP-Kinase-L-Phosphotyrosine; Protein-tyrosine-phosphates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9NO5PR2",
        "id": "cpd27981",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-tyrosine-phosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:13:1.78;1:14:6.61",
        "pkb": "1:10:7.33;1:11:-7.60",
        "smiles": "*[NH2+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-LPXTG-motif",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-LPXTG-motif",
            "MetaCyc: Protein-with-LPXTG-motif"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27982",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-with-LPXTG-motif",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-NXTN-motif",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-NXTN-motif",
            "MetaCyc: Protein-with-NXTN-motif"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27983",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-with-NXTN-motif",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-sequence-GKFKK",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-sequence-GKFKK",
            "MetaCyc: Protein-with-sequence-GKFKK"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27984",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-with-sequence-GKFKK",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-sequence-SGFRK-NH2",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-sequence-SGFRK-NH2",
            "MetaCyc: Protein-with-sequence-SGFRK-NH2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27985",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-with-sequence-SGFRK-NH2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-sequence-SGVFTQ",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-sequence-SGVFTQ",
            "MetaCyc: Protein-with-sequence-SGVFTQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27986",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-with-sequence-SGVFTQ",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-sequence-SGVTFQGKFKK",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-sequence-SGVTFQGKFKK",
            "MetaCyc: Protein-with-sequence-SGVTFQGKFKK"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27987",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-with-sequence-SGVTFQGKFKK",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-sequence-TSAVLQ",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-sequence-TSAVLQ",
            "MetaCyc: Protein-with-sequence-TSAVLQ"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27988",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-with-sequence-TSAVLQ",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protein-with-sequence-TSAVLQSGFRK-NH2",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-sequence-TSAVLQSGFRK-NH2",
            "MetaCyc: Protein-with-sequence-TSAVLQSGFRK-NH2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd27989",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "pka": "1:1:18.91;1:19:15.31;1:23:10.06",
        "pkb": "1:18:6.85;1:20:-7.50;1:21:-6.00;1:22:-1.08",
        "smiles": "*CC(=O)[C@H](CCCCNC(=O)CCCCC(S)CCSC(C)=O)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyruvate-dehydrogenase-dihydrolipoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyruvate-dehydrogenase-dihydrolipoate",
            "AraCyc: Pyruvate-dehydrogenase-dihydrolipoate",
            "BrachyCyc: Pyruvate-dehydrogenase-dihydrolipoate",
            "ChlamyCyc: Pyruvate-dehydrogenase-dihydrolipoate",
            "CornCyc: Pyruvate-dehydrogenase-dihydrolipoate",
            "MetaCyc: Pyruvate-dehydrogenase-dihydrolipoate"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H29N2O2R2S2",
        "id": "cpd28012",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pyruvate-dehydrogenase-dihydrolipoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.91;1:17:15.48;1:20:10.45;1:21:9.82",
        "pkb": "1:16:6.85;1:18:-7.49;1:19:-1.08",
        "smiles": "*CC(=O)C(CCCCNC(=O)CCCCC(S)CCS)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyruvate-dehydrogenase-lipoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyruvate-dehydrogenase-lipoate",
            "AraCyc: Pyruvate-dehydrogenase-lipoate",
            "BrachyCyc: Pyruvate-dehydrogenase-lipoate",
            "ChlamyCyc: Pyruvate-dehydrogenase-lipoate",
            "CornCyc: Pyruvate-dehydrogenase-lipoate",
            "MetaCyc: Pyruvate-dehydrogenase-lipoate"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H27N2O2R2S2",
        "id": "cpd28013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pyruvate-dehydrogenase-lipoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.91;1:17:15.26",
        "pkb": "1:16:6.85;1:18:-7.49;1:19:-1.08",
        "smiles": "*CC(=O)C(CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pyruvate-dehydrogenases",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Pyruvate-dehydrogenases",
            "BrachyCyc: Pyruvate-dehydrogenases",
            "ChlamyCyc: Pyruvate-dehydrogenases",
            "CornCyc: Pyruvate-dehydrogenases",
            "MetaCyc: Pyruvate-dehydrogenases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pyruvate-dehydrogenases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ubiquinol-2",
        "abstract_compound": null,
        "aliases": [
            "Name: ubiquinol-2",
            "MetaCyc: QH2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 163.9,
        "deltagerr": 2.59,
        "formula": "C19H28O4",
        "id": "cpd28015",
        "inchikey": "RNUCUWWMTTWKAH-JLHYYAGUSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0,
        "name": "ubiquinol-2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:12.15;1:21:10.27",
        "pkb": "1:20:-4.78;1:21:-4.83;1:22:-5.39;1:23:-4.66",
        "smiles": "COc1c(O)c(C)c(C/C=C(\\C)CCC=C(C)C)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinolinate nucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: quinolinate nucleotide",
            "MetaCyc: QUINOLINATE_NUCLEOTIDE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -461.59,
        "deltagerr": 1.95,
        "formula": "C12H11NO11P",
        "id": "cpd28016",
        "inchikey": "BRYXMUKJBTTYHL-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.0,
        "name": "quinolinate nucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.73;1:15:11.72;1:16:4.04;1:18:2.36;1:21:1.18;1:22:6.24",
        "pkb": "1:14:-3.73;1:15:-4.22;1:24:-4.54",
        "smiles": "O=C([O-])c1ccc[n+](C2OC(COP(=O)([O-])[O-])C(O)C2O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quaternary-Amines",
        "abstract_compound": null,
        "aliases": [
            "Name: Quaternary-Amines",
            "EcoCyc: Quaternary-Amines",
            "MetaCyc: Quaternary-Amines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "NR4",
        "id": "cpd28017",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Quaternary-Amines",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[N+](*)(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinones",
        "abstract_compound": null,
        "aliases": [
            "Name: Quinones",
            "AraCyc: Quinones",
            "BrachyCyc: Quinones",
            "ChlamyCyc: Quinones",
            "CornCyc: Quinones",
            "MetaCyc: Quinones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6O2",
        "id": "cpd28018",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Quinones",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1(=C(C(=O)[C](=C(C1=O)*)=*)*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-2-Haloacids",
        "abstract_compound": null,
        "aliases": [
            "Name: R-2-Haloacids",
            "MetaCyc: R-2-Haloacids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HO2R2",
        "id": "cpd28019",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-2-Haloacids",
        "notes": [
            "GC"
        ],
        "pka": "1:4:5.56",
        "pkb": "",
        "smiles": "C(C(=O)[O-])(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-2-Hydroxyacids",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: R-2-Hydroxyacids",
            "MetaCyc: R-2-Hydroxyacids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd28020",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-2-Hydroxyacids",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.68;1:4:3.68",
        "pkb": "1:3:-3.11",
        "smiles": "*[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-2-METHYLACYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: R-2-METHYLACYL-COA",
            "ChlamyCyc: R-2-METHYLACYL-COA",
            "MetaCyc: R-2-METHYLACYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O17P3RS",
        "id": "cpd28021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-2-METHYLACYL-COA",
        "notes": [
            "GC"
        ],
        "pka": "1:34:12.61;1:37:0.92;1:39:5.94;1:40:0.83;1:42:3.27",
        "pkb": "1:28:4.89;1:29:-7.46;1:30:-1.06;1:34:-3.87",
        "smiles": "*[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-2-methyl-butyryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: R-2-methyl-butyryl-CoA",
            "MetaCyc: R-2-METHYLBURYRYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -438.27,
        "deltagerr": 1.89,
        "formula": "C25H38N7O18P3S",
        "id": "cpd28022",
        "inchikey": "AIYBLGFBHQLGMH-XGVFZYDCSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 853.0,
        "name": "R-2-methyl-butyryl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "CC[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-Hydroxypalmitoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-Hydroxypalmitoyl-ACPs; a (3R)-3-hydroxyhexadecanoyl-[acp]; a (3R)-3-hydroxypalmitoyl-[acp]; a beta-hydroxypalmitoyl-[acp]; a beta-hydroxypalmitoyl-[acyl-carier-protein]; an (R)-3-hydroxypalmitoyl-[acp]",
            "AraCyc: R-3-Hydroxypalmitoyl-ACPs",
            "BiGG: 3hpalmACP",
            "BrachyCyc: R-3-Hydroxypalmitoyl-ACPs",
            "CornCyc: R-3-Hydroxypalmitoyl-ACPs",
            "MetaCyc: R-3-Hydroxypalmitoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H52N2O9PRS",
        "id": "cpd28023",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-Hydroxypalmitoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.85;1:31:15.94;1:32:15.44;1:34:12.68;1:46:1.87",
        "pkb": "1:18:-2.78;1:33:-2.01;1:34:-3.81;1:42:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-hydroxy-cis-vaccenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-hydroxy-cis-vacc-11-enoyl-[acp]; R-3-hydroxy-cis-vaccenoyl-ACPs; a (3R)-3-hydroxy-cis-vaccenoyl-[acp]; a (3R)-3-hydroxy-cis-vaccenoyl-[acyl-carrier protein]; a (3R,11Z)-3-hydroxyoctadec-11-enoyl-[acp]; a (R)-3-hydroxy-cis-vacc-11-enoyl-[acyl-carrier protein]; a (R)-3-hydroxy-cis-vaccenoyl-[acp]",
            "AraCyc: R-3-hydroxy-cis-vaccenoyl-ACPs",
            "BiGG: 3hcvac11eACP",
            "BrachyCyc: R-3-hydroxy-cis-vaccenoyl-ACPs",
            "CornCyc: R-3-hydroxy-cis-vaccenoyl-ACPs",
            "MetaCyc: R-3-hydroxy-cis-vaccenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H54N2O9PRS",
        "id": "cpd28024",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-hydroxy-cis-vaccenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.85;1:33:15.94;1:34:15.44;1:36:12.68;1:48:1.87",
        "pkb": "1:20:-2.78;1:35:-2.01;1:36:-3.81;1:44:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-hydroxyarachidoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-hydroxyarachidoyl-ACPs; a (3R)-3-hydroxyarachidoyl-[acp]; a (3R)-3-hydroxyicosanoyl-[acp]; a (R)-3-hydroxyarachidoyl-[acp]",
            "MetaCyc: R-3-hydroxyarachidoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H64N3O10PR2S",
        "id": "cpd28025",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-hydroxyarachidoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.85;1:35:15.94;1:36:15.44;1:38:12.68;1:50:1.87",
        "pkb": "1:22:-2.78;1:37:-2.01;1:38:-3.81;1:46:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-hydroxybehenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-hydroxybehenoyl-ACPs; a (3R)-3-hydroxybehenoyl-[acp]; a (3R)-3-hydroxydocosanoyl-[acp]; a (R)-3-hydroxybehenoyl-[acp]",
            "AraCyc: R-3-hydroxybehenoyl-ACPs",
            "BrachyCyc: R-3-hydroxybehenoyl-ACPs",
            "CornCyc: R-3-hydroxybehenoyl-ACPs",
            "MaizeCyc: R-3-hydroxybehenoyl-ACPs",
            "MetaCyc: R-3-hydroxybehenoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H68N3O10PR2S",
        "id": "cpd28026",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-hydroxybehenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.85;1:37:15.94;1:38:15.44;1:40:12.68;1:52:1.87",
        "pkb": "1:24:-2.78;1:39:-2.01;1:40:-3.81;1:48:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-hydroxycerotoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-hydroxycerotoyl-ACPs; a (3R)-3-hydroxycerotoyl-[acp]; a (3R)-3-hydroxyhexacosanoyl-[acp]; a (R)-3-hydroxycerotoyl-[acp]",
            "MetaCyc: R-3-hydroxycerotoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H76N3O10PR2S",
        "id": "cpd28027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-hydroxycerotoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:26:14.85;1:41:15.94;1:42:15.44;1:44:12.68;1:56:1.87",
        "pkb": "1:26:-2.78;1:43:-2.01;1:44:-3.81;1:52:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-hydroxylignoceroyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-hydroxylignoceroyl-ACPs; a (3R)-3-hydroxylignoceroyl-[acp]; a (3R)-3-hydroxytetracosanoyl-[acp]; a (R)-3-hydroxylignoceroyl-[acp]",
            "MetaCyc: R-3-hydroxylignoceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H72N3O10PR2S",
        "id": "cpd28028",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-hydroxylignoceroyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:26:14.85;1:39:15.94;1:40:15.44;1:42:12.68;1:54:1.87",
        "pkb": "1:26:-2.78;1:41:-2.01;1:42:-3.81;1:50:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-hydroxypetroselinoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-hydroxypetroselinoyl-ACPs; a (3R)-3-hydroxypetroselinoyl-[acp]; a (3R,6Z)-3-hydroxyoctadec-6-enoyl-[acp]; a (R)-3-hydroxypetroselinoyl-[acp]",
            "AraCyc: R-3-hydroxypetroselinoyl-ACPs",
            "BrachyCyc: R-3-hydroxypetroselinoyl-ACPs",
            "CornCyc: R-3-hydroxypetroselinoyl-ACPs",
            "MaizeCyc: R-3-hydroxypetroselinoyl-ACPs",
            "MetaCyc: R-3-hydroxypetroselinoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O9PRS",
        "id": "cpd28029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-hydroxypetroselinoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.85;1:32:15.95;1:33:15.44;1:35:12.68;1:47:1.87",
        "pkb": "1:19:-2.78;1:34:-2.01;1:35:-3.81;1:43:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CC/C=C\\CCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R-3-hydroxystearoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: R-3-hydroxystearoyl-ACPs; a (3R)-3-hydroxyoctadecanoyl-[acp]; a (3R)-3-hydroxystearoyl-[acp]; a (R)-3-hydroxyoctadecnoyl-[acp]; a (R)-3-hydroxystearoyl-[acp]",
            "AraCyc: R-3-hydroxystearoyl-ACPs",
            "BiGG: 3hoctaACP",
            "BrachyCyc: R-3-hydroxystearoyl-ACPs",
            "CornCyc: R-3-hydroxystearoyl-ACPs",
            "MetaCyc: R-3-hydroxystearoyl-ACPs"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H56N2O9PRS",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "R-3-hydroxystearoyl-ACPs",
        "notes": [
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        "pka": "1:20:14.85;1:33:15.94;1:34:15.44;1:36:12.68;1:48:1.87",
        "pkb": "1:20:-2.78;1:35:-2.01;1:36:-3.81;1:44:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
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        "abstract_compound": null,
        "aliases": [
            "Name: R-lactoyl-CoA; lactoyl-CoaA",
            "MetaCyc: R-LACTOYL-COA"
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        "deltagerr": 3.56,
        "formula": "C24H36N7O18P3S",
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        "inchikey": "VIWKEBOLLIEAIL-VMZLGRNXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 839.0,
        "name": "R-lactoyl-CoA",
        "notes": [
            "GC"
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        "pka": "1:34:12.61;1:39:0.92;1:40:5.94;1:42:0.83;1:44:3.27",
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        "aliases": [
            "Name: (R)-phospholactate; 2-(phosphooxy)-propanoate; D-phospholactate; Propanoic acid, 2-(phosphonooxy)-",
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        "linked_compound": null,
        "mass": 170.0,
        "name": "(R)-phospholactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.70;1:6:1.13;1:7:6.34",
        "pkb": "",
        "smiles": "C[C@@H](OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-phosphomalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-phosphomalate",
            "MetaCyc: R-PHOSPHOMALATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -373.41,
        "deltagerr": 0.39,
        "formula": "C4H3O8P",
        "id": "cpd28033",
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        "name": "(R)-phosphomalate",
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            "GC",
            "EQ",
            "EQU"
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        "pkb": "",
        "smiles": "O=C([O-])C[C@@H](OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "RAD21-Cohesin-Subunits",
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        "aliases": [
            "Name: RAD21-Cohesin-Subunits",
            "AraCyc: RAD21-Cohesin-Subunits",
            "CornCyc: RAD21-Cohesin-Subunits",
            "MetaCyc: RAD21-Cohesin-Subunits",
            "PoplarCyc: RAD21-Cohesin-Subunits",
            "SoyCyc: RAD21-Cohesin-Subunits"
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        "charge": 0,
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        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RAD21-Cohesin-Subunits",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "aliases": [
            "AraCyc: RH",
            "BrachyCyc: RH",
            "ChlamyCyc: RH",
            "CornCyc: RH",
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HR",
        "id": "cpd28035",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RH",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
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        "abbreviation": "RHg",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: RHg"
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        "charge": 1,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2HgR",
        "id": "cpd28036",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RHg",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "",
        "smiles": "*C[Hg+]",
        "source": "Primary Database"
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        "abbreviation": "RIBOSE",
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            "AraCyc: RIBOSE",
            "BrachyCyc: RIBOSE",
            "ChlamyCyc: RIBOSE",
            "CornCyc: RIBOSE",
            "MetaCyc: RIBOSE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -179.54,
        "deltagerr": 0.71,
        "formula": "C5H10O5",
        "id": "cpd28037",
        "inchikey": "PYMYPHUHKUWMLA-LMVFSUKVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "RIBOSE",
        "notes": [
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        "pka": "1:7:15.79;1:8:12.34;1:9:13.42;1:10:14.67",
        "pkb": "1:6:-7.63;1:7:-2.97;1:8:-3.89;1:9:-3.52;1:10:-3.68",
        "smiles": "O=C[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
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    {
        "abbreviation": "ribose-1-arsenate",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: RIBOSE-1-ARSENATE",
            "CornCyc: RIBOSE-1-ARSENATE",
            "DF_Athaliana: RIBOSE-1-ARSENATE",
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        "deltag": 10000000.0,
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        "formula": "C5H9AsO8",
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        "linked_compound": null,
        "mass": 274.0,
        "name": "ribose-1-arsenate",
        "notes": [
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        "smiles": "O=[As]([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
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        "abbreviation": "RNA-DNA-hybrids",
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        "aliases": [
            "Name: RNA-DNA-hybrids",
            "AraCyc: RNA-DNA-hybrids",
            "CornCyc: RNA-DNA-hybrids",
            "EcoCyc: RNA-DNA-hybrids",
            "MetaCyc: RNA-DNA-hybrids",
            "PoplarCyc: RNA-DNA-hybrids"
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        "charge": -6,
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        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNA-DNA-hybrids",
        "notes": [
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        "pka": "1:18:2.83;1:20:2.08;1:22:1.53;2:18:2.82;2:20:2.06;2:22:1.51;2:40:13.07;2:41:12.59;2:42:13.55",
        "pkb": "1:16:-4.77;1:24:-3.55;1:25:-3.98;1:26:-4.34;2:24:-3.85;2:25:-4.45;2:40:-3.67;2:41:-3.67;2:42:-3.62",
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        "abbreviation": "RNA-Fragments",
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        "aliases": [
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNA-Fragments",
        "notes": [
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        "pka": "1:18:2.82;1:20:2.06;1:22:1.51;1:40:13.07;1:41:12.59;1:42:13.55",
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        "abbreviation": "RNA-Holder",
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        "aliases": [
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            "AraCyc: RNA-Holder",
            "CornCyc: RNA-Holder",
            "EcoCyc: RNA-Holder",
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            "MetaCyc: RNA-Holder"
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNA-Holder",
        "notes": [
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        "pka": "1:13:3.02;1:18:2.47;1:19:1.73;1:32:12.75;1:33:13.35",
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        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNA-directed-RNA-polymerase",
        "abstract_compound": null,
        "aliases": [
            "Name: RNA-directed-RNA-polymerase",
            "MetaCyc: RNA-directed-RNA-polymerase"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28042",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNA-directed-RNA-polymerase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "RNASE-E-DEGRADATION-SUBSTRATE-MRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: RNASE-E-DEGRADATION-SUBSTRATE-MRNA",
            "AraCyc: RNASE-E-DEGRADATION-SUBSTRATE-MRNA",
            "EcoCyc: RNASE-E-DEGRADATION-SUBSTRATE-MRNA",
            "MetaCyc: RNASE-E-DEGRADATION-SUBSTRATE-MRNA",
            "PoplarCyc: RNASE-E-DEGRADATION-SUBSTRATE-MRNA",
            "SoyCyc: RNASE-E-DEGRADATION-SUBSTRATE-MRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28043",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNASE-E-DEGRADATION-SUBSTRATE-MRNA",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNASE-E-MRNA-PROCESSING-SUBSTRATE",
        "abstract_compound": null,
        "aliases": [
            "Name: RNASE-E-MRNA-PROCESSING-SUBSTRATE",
            "AraCyc: RNASE-E-MRNA-PROCESSING-SUBSTRATE",
            "EcoCyc: RNASE-E-MRNA-PROCESSING-SUBSTRATE",
            "MetaCyc: RNASE-E-MRNA-PROCESSING-SUBSTRATE",
            "PoplarCyc: RNASE-E-MRNA-PROCESSING-SUBSTRATE",
            "SoyCyc: RNASE-E-MRNA-PROCESSING-SUBSTRATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28044",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNASE-E-MRNA-PROCESSING-SUBSTRATE",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNASE-E-PROCESSING-PRODUCT-MRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: RNASE-E-PROCESSING-PRODUCT-MRNA",
            "AraCyc: RNASE-E-PROCESSING-PRODUCT-MRNA",
            "EcoCyc: RNASE-E-PROCESSING-PRODUCT-MRNA",
            "MetaCyc: RNASE-E-PROCESSING-PRODUCT-MRNA",
            "PoplarCyc: RNASE-E-PROCESSING-PRODUCT-MRNA",
            "SoyCyc: RNASE-E-PROCESSING-PRODUCT-MRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28045",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNASE-E-PROCESSING-PRODUCT-MRNA",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
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    {
        "abbreviation": "RNASE-G-DEGRADATION-SUBSTRATE-MRNA",
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        "aliases": [
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            "AraCyc: RNASE-G-DEGRADATION-SUBSTRATE-MRNA",
            "EcoCyc: RNASE-G-DEGRADATION-SUBSTRATE-MRNA",
            "MetaCyc: RNASE-G-DEGRADATION-SUBSTRATE-MRNA",
            "PoplarCyc: RNASE-G-DEGRADATION-SUBSTRATE-MRNA",
            "SoyCyc: RNASE-G-DEGRADATION-SUBSTRATE-MRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "RNASE-G-DEGRADATION-SUBSTRATE-MRNA",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNASE-II-DEGRADATION-SUBSTRATE-MRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: RNASE-II-DEGRADATION-SUBSTRATE-MRNA",
            "AraCyc: RNASE-II-DEGRADATION-SUBSTRATE-MRNA",
            "ChlamyCyc: RNASE-II-DEGRADATION-SUBSTRATE-MRNA",
            "CornCyc: RNASE-II-DEGRADATION-SUBSTRATE-MRNA",
            "EcoCyc: RNASE-II-DEGRADATION-SUBSTRATE-MRNA",
            "MetaCyc: RNASE-II-DEGRADATION-SUBSTRATE-MRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28047",
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        "mass": 10000000.0,
        "name": "RNASE-II-DEGRADATION-SUBSTRATE-MRNA",
        "notes": null,
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        "source": "Primary Database"
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    {
        "abbreviation": "RNASE-II-POLY-A-SUBSTRATE-MRNA",
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        "aliases": [
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            "AraCyc: RNASE-II-POLY-A-SUBSTRATE-MRNA",
            "CornCyc: RNASE-II-POLY-A-SUBSTRATE-MRNA",
            "EcoCyc: RNASE-II-POLY-A-SUBSTRATE-MRNA",
            "MetaCyc: RNASE-II-POLY-A-SUBSTRATE-MRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "RNASE-II-POLY-A-SUBSTRATE-MRNA",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL",
        "abstract_compound": null,
        "aliases": [
            "Name: RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL",
            "AraCyc: RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL",
            "CornCyc: RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL",
            "EcoCyc: RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL",
            "MetaCyc: RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNASE-III-MRNA-PROCESSING-SUBSTRATE",
        "abstract_compound": null,
        "aliases": [
            "Name: RNASE-III-MRNA-PROCESSING-SUBSTRATE",
            "AraCyc: RNASE-III-MRNA-PROCESSING-SUBSTRATE",
            "BrachyCyc: RNASE-III-MRNA-PROCESSING-SUBSTRATE",
            "CornCyc: RNASE-III-MRNA-PROCESSING-SUBSTRATE",
            "EcoCyc: RNASE-III-MRNA-PROCESSING-SUBSTRATE",
            "MetaCyc: RNASE-III-MRNA-PROCESSING-SUBSTRATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28050",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNASE-III-MRNA-PROCESSING-SUBSTRATE",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RNASE-III-PROCESSING-PRODUCT-MRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: RNASE-III-PROCESSING-PRODUCT-MRNA",
            "AraCyc: RNASE-III-PROCESSING-PRODUCT-MRNA",
            "BrachyCyc: RNASE-III-PROCESSING-PRODUCT-MRNA",
            "CornCyc: RNASE-III-PROCESSING-PRODUCT-MRNA",
            "EcoCyc: RNASE-III-PROCESSING-PRODUCT-MRNA",
            "MetaCyc: RNASE-III-PROCESSING-PRODUCT-MRNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28051",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RNASE-III-PROCESSING-PRODUCT-MRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RPB-Retinol",
        "abstract_compound": null,
        "aliases": [
            "Name: RPB-Retinol",
            "MetaCyc: RPB-Retinol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30OR",
        "id": "cpd28052",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RPB-Retinol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.24",
        "smiles": "*~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RS-3-Sulfolactate",
        "abstract_compound": null,
        "aliases": [
            "Name: RS-3-Sulfolactate",
            "MetaCyc: RS-3-Sulfolactate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -241.65,
        "deltagerr": 0.78,
        "formula": "C3H4O6S",
        "id": "cpd28053",
        "inchikey": "CQQGIWJSICOUON-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "RS-3-Sulfolactate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.68;1:5:2.76;1:9:-1.58",
        "pkb": "1:4:-4.19",
        "smiles": "O=C([O-])C(O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Receptor-proteins",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: Receptor-proteins",
            "MetaCyc: Receptor-proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Receptor-proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red-FADH2-Flavoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Red-FADH2-Flavoproteins",
            "AraCyc: Red-FADH2-Flavoproteins",
            "CornCyc: Red-FADH2-Flavoproteins",
            "EcoCyc: Red-FADH2-Flavoproteins",
            "MetaCyc: Red-FADH2-Flavoproteins",
            "PlantCyc: Red-FADH2-Flavoproteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd28055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Red-FADH2-Flavoproteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red-FMNH2-Flavoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Red-FMNH2-Flavoproteins",
            "AraCyc: Red-FMNH2-Flavoproteins",
            "CornCyc: Red-FMNH2-Flavoproteins",
            "EcoCyc: Red-FMNH2-Flavoproteins",
            "MetaCyc: Red-FMNH2-Flavoproteins",
            "PlantCyc: Red-FMNH2-Flavoproteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd28056",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Red-FMNH2-Flavoproteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red-Glutaredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Red-Glutaredoxins",
            "AraCyc: Red-Glutaredoxins",
            "BrachyCyc: Red-Glutaredoxins",
            "CornCyc: Red-Glutaredoxins",
            "EcoCyc: Red-Glutaredoxins",
            "MetaCyc: Red-Glutaredoxins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N5O4R4S2",
        "id": "cpd28057",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Red-Glutaredoxins",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.53;1:13:15.33;1:14:14.06;1:15:12.40;1:20:10.27;1:21:9.67",
        "pkb": "1:11:6.87",
        "smiles": "*NC(=O)C(CS)NC(=O)C(*)NC(=O)C(*)NC(=O)C(CS)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red-Hybrid-Cluster-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Red-Hybrid-Cluster-Proteins",
            "EcoCyc: Red-Hybrid-Cluster-Proteins",
            "MetaCyc: Red-Hybrid-Cluster-Proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28058",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Red-Hybrid-Cluster-Proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red-Menaquinol-8-Oxidoreductases",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Red-Menaquinol-8-Oxidoreductases",
            "MetaCyc: Red-Menaquinol-8-Oxidoreductases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28059",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Red-Menaquinol-8-Oxidoreductases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red-Thioredoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: Red-Thioredoxin",
            "AraCyc: Red-Thioredoxin",
            "BiGG: trdrd",
            "BrachyCyc: Red-Thioredoxin",
            "ChlamyCyc: Red-Thioredoxin",
            "MetaCyc: Red-Thioredoxin"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N4O4R4S2",
        "id": "cpd28060",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Red-Thioredoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.40;1:14:13.94;1:15:13.23;1:20:9.68;1:21:10.28",
        "pkb": "1:11:6.87;1:16:-3.58;1:17:-2.66",
        "smiles": "*[NH2+]C(CS)C(=O)NC(*)C(=O)NC(*)C(=O)NC(CS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Red-Ubiquinol-8-Oxidoreductases",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Red-Ubiquinol-8-Oxidoreductases",
            "MetaCyc: Red-Ubiquinol-8-Oxidoreductases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28061",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Red-Ubiquinol-8-Oxidoreductases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-2-4Fe-4S-Ferredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-2-4Fe-4S-Ferredoxins",
            "MetaCyc: Reduced-2-4Fe-4S-Ferredoxins"
        ],
        "charge": 10,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe4R16S4",
        "id": "cpd28062",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-2-4Fe-4S-Ferredoxins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+2]1(**)S[Fe+3](**)(**)S1.**[Fe+2]1(**)S[Fe+3](**)(**)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-2Fe-2S-Ferredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-2Fe-2S-Ferredoxins",
            "EcoCyc: Reduced-2Fe-2S-Ferredoxins",
            "MetaCyc: Reduced-2Fe-2S-Ferredoxins"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2R8S2",
        "id": "cpd28063",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-2Fe-2S-Ferredoxins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+2]1(**)S[Fe+3](**)(**)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Amicyanins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Amicyanins",
            "MetaCyc: Reduced-Amicyanins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2CuN2R3S",
        "id": "cpd28064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Amicyanins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:4.41;1:4:2.30",
        "smiles": "*N[Cu+](N*)S*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Azurins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Azurins",
            "MetaCyc: Reduced-Azurins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd28065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Azurins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Cytochromes-o",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: Reduced-Cytochromes-o",
            "MetaCyc: Reduced-Cytochromes-o"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Cytochromes-o",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Factor-F420",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Factor-F420",
            "MetaCyc: Reduced-Factor-F420",
            "RiceCyc: Reduced-Factor-F420",
            "SorghumCyc: Reduced-Factor-F420"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22N3O11PR",
        "id": "cpd28067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Factor-F420",
        "notes": [
            "GC"
        ],
        "pka": "1:20:12.75;1:21:9.70;1:24:8.85;1:25:15.15;1:26:14.14;1:27:13.42;1:31:1.82",
        "pkb": "1:22:-1.19;1:24:-5.98;1:25:-3.36;1:26:-3.54;1:27:-3.62",
        "smiles": "*C(=O)[C@H](C)OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Ferroproteins",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Reduced-Ferroproteins",
            "BrachyCyc: Reduced-Ferroproteins",
            "ChlamyCyc: Reduced-Ferroproteins",
            "CornCyc: Reduced-Ferroproteins",
            "MetaCyc: Reduced-Ferroproteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd28068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Ferroproteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Flavins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Flavins",
            "MetaCyc: Reduced-Flavins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11N4O2R",
        "id": "cpd28069",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Flavins",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.99;1:16:8.27",
        "pkb": "1:13:-6.71;1:14:-1.64",
        "smiles": "*N1c2cc(C)c(C)cc2Nc2c1[nH]c(=O)[nH]c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Flavoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Flavoproteins",
            "AraCyc: Reduced-Flavoproteins",
            "BrachyCyc: Reduced-Flavoproteins",
            "ChlamyCyc: Reduced-Flavoproteins",
            "CornCyc: Reduced-Flavoproteins",
            "MetaCyc: Reduced-Flavoproteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11N4O2R",
        "id": "cpd28070",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Flavoproteins",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.99;1:16:8.27",
        "pkb": "1:13:-6.71;1:14:-1.64",
        "smiles": "*N1c2cc(C)c(C)cc2Nc2c1[nH]c(=O)[nH]c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-NrdH-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-NrdH-Proteins",
            "AraCyc: Reduced-NrdH-Proteins",
            "BrachyCyc: Reduced-NrdH-Proteins",
            "ChlamyCyc: Reduced-NrdH-Proteins",
            "CornCyc: Reduced-NrdH-Proteins",
            "MetaCyc: Reduced-NrdH-Proteins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16N5O4R4S2",
        "id": "cpd28071",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-NrdH-Proteins",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.53;1:13:15.33;1:14:14.06;1:15:12.40;1:20:10.27;1:21:9.67",
        "pkb": "1:11:6.87",
        "smiles": "*NC(=O)C(CS)NC(=O)C(*)NC(=O)C(*)NC(=O)C(CS)[NH2+]*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Pseudoazurins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Pseudoazurins",
            "MetaCyc: Reduced-Pseudoazurins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Pseudoazurins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Putidaredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Putidaredoxins",
            "MetaCyc: Reduced-Putidaredoxins"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2R8S2",
        "id": "cpd28073",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Putidaredoxins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+2]1(**)S[Fe+3](**)(**)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Quinones",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Quinones",
            "AraCyc: Reduced-Quinones",
            "BrachyCyc: Reduced-Quinones",
            "ChlamyCyc: Reduced-Quinones",
            "CornCyc: Reduced-Quinones",
            "MetaCyc: Reduced-Quinones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2O2R4",
        "id": "cpd28074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Quinones",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.75;1:8:12.47",
        "pkb": "1:7:-5.64;1:8:-5.64",
        "smiles": "*c1c(*)c(O)c(*)c(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Rubredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Rubredoxins",
            "BrachyCyc: Reduced-Rubredoxins",
            "ChlamyCyc: Reduced-Rubredoxins",
            "MetaCyc: Reduced-Rubredoxins",
            "PoplarCyc: Reduced-Rubredoxins",
            "RiceCyc: Reduced-Rubredoxins"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeR8",
        "id": "cpd28075",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Rubredoxins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+2](**)(**)**",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Rusticyanins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Rusticyanins",
            "MaizeCyc: Reduced-Rusticyanins",
            "MetaCyc: Reduced-Rusticyanins",
            "PoplarCyc: Reduced-Rusticyanins",
            "SoyCyc: Reduced-Rusticyanins"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H2CuN2R4S2",
        "id": "cpd28076",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Rusticyanins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:5.49;1:4:3.60",
        "smiles": "*N[Cu+](N*)(S*)S*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-Transferrins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-Transferrins",
            "MetaCyc: Reduced-Transferrins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28077",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-Transferrins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-adrenal-ferredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-adrenal-ferredoxins",
            "AraCyc: Reduced-adrenal-ferredoxins",
            "CornCyc: Reduced-adrenal-ferredoxins",
            "MetaCyc: Reduced-adrenal-ferredoxins",
            "PlantCyc: Reduced-adrenal-ferredoxins"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2R8S2",
        "id": "cpd28078",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-adrenal-ferredoxins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+2]1(**)S[Fe+3](**)(**)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-cytochromes",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-cytochromes",
            "MetaCyc: Reduced-cytochromes"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O4R2S2",
        "id": "cpd28079",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-cytochromes",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02",
        "pkb": "",
        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-cytochromes-c2",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-cytochromes-c2",
            "MetaCyc: Reduced-cytochromes-c2"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O4R2S2",
        "id": "cpd28080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-cytochromes-c2",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02",
        "pkb": "",
        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-cytochromes-c553",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-cytochromes-c553",
            "MetaCyc: Reduced-cytochromes-c553"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32FeN4O4R2S2",
        "id": "cpd28081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-cytochromes-c553",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02",
        "pkb": "",
        "smiles": "*SC(C)C1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c(C(C)S*)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-ferredoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-ferredoxins",
            "AraCyc: Reduced-ferredoxins",
            "BrachyCyc: Reduced-ferredoxins",
            "ChlamyCyc: Reduced-ferredoxins",
            "CornCyc: Reduced-ferredoxins",
            "MetaCyc: Reduced-ferredoxins"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Fe2R8S2",
        "id": "cpd28082",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-ferredoxins",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "**[Fe+2]1(**)S[Fe+3](**)(**)S1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-flavodoxins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-flavodoxins",
            "AraCyc: Reduced-flavodoxins",
            "BrachyCyc: Reduced-flavodoxins",
            "ChlamyCyc: Reduced-flavodoxins",
            "CornCyc: Reduced-flavodoxins",
            "MetaCyc: Reduced-flavodoxins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd28083",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-flavodoxins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-hemoproteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-hemoproteins",
            "AraCyc: Reduced-hemoproteins",
            "BrachyCyc: Reduced-hemoproteins",
            "ChlamyCyc: Reduced-hemoproteins",
            "CornCyc: Reduced-hemoproteins",
            "MetaCyc: Reduced-hemoproteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-hemoproteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-hydrogenase-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced-hydrogenase-3",
            "EcoCyc: Reduced-hydrogenase-3",
            "MetaCyc: Reduced-hydrogenase-3"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3FeNiR3S4",
        "id": "cpd28085",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-hydrogenase-3",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*[Fe+2]12(*)(*)[H-][Ni+2](S)(S)(S1)S2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-nitrogen-reductases",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: Reduced-nitrogen-reductases",
            "MetaCyc: Reduced-nitrogen-reductases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28086",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-nitrogen-reductases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Reduced-nitrogenase-reductases",
        "abstract_compound": null,
        "aliases": [
            "MaizeCyc: Reduced-nitrogenase-reductases",
            "MetaCyc: Reduced-nitrogenase-reductases"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28087",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Reduced-nitrogenase-reductases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Relaxed-DNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Relaxed-DNAs",
            "AraCyc: Relaxed-DNAs",
            "CornCyc: Relaxed-DNAs",
            "EcoCyc: Relaxed-DNAs",
            "MetaCyc: Relaxed-DNAs",
            "PoplarCyc: Relaxed-DNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Relaxed-DNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Renin-2-Precursors",
        "abstract_compound": null,
        "aliases": [
            "Name: Renin-2-Precursors",
            "MetaCyc: Renin-2-Precursors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28089",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Renin-2-Precursors",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Renin-2-heavy-chains",
        "abstract_compound": null,
        "aliases": [
            "Name: Renin-2-heavy-chains",
            "MetaCyc: Renin-2-heavy-chains"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28090",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Renin-2-heavy-chains",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Renin-2-light-chains",
        "abstract_compound": null,
        "aliases": [
            "Name: Renin-2-light-chains",
            "MetaCyc: Renin-2-light-chains"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28091",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Renin-2-light-chains",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Resolution-of-Recombinational-Junction",
        "abstract_compound": null,
        "aliases": [
            "Name: Resolution-of-Recombinational-Junction",
            "ChlamyCyc: Resolution-of-Recombinational-Junction",
            "EcoCyc: Resolution-of-Recombinational-Junction",
            "MaizeCyc: Resolution-of-Recombinational-Junction",
            "MetaCyc: Resolution-of-Recombinational-Junction"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28092",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Resolution-of-Recombinational-Junction",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinal-IRBPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinal-IRBPs",
            "MetaCyc: Retinal-IRBPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28OR",
        "id": "cpd28093",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Retinal-IRBPs",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-4.77",
        "smiles": "*~O=C/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinaldehyde-binding-proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinaldehyde-binding-proteins",
            "MetaCyc: Retinaldehyde-binding-proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28094",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Retinaldehyde-binding-proteins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinochromes",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinochromes",
            "MetaCyc: Retinochromes"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28095",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Retinochromes",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Retinoid-binding-proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Retinoid-binding-proteins",
            "MetaCyc: Retinoid-binding-proteins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28096",
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        "mass": 10000000.0,
        "name": "Retinoid-binding-proteins",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
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            "AraCyc: Retinols",
            "CornCyc: Retinols",
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        "name": "Rhamnogalacturonan-L-Rhamnose",
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        "aliases": [
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        "abbreviation": "Rhamonsylated-Rhamonsyl-Acceptors",
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            "CornCyc: Rhamonsylated-Rhamonsyl-Acceptors",
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        "smiles": "*OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
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        "formula": "C26H39N2O3R2",
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        "smiles": "*N[C@@H](CCCC/[NH+]=C/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)CC(O)CC1(C)C)C(=O)O*",
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        "abbreviation": "Rhodopsins",
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        "pkb": "1:3:9.60",
        "smiles": "*[NH2+][CH]C(*)=O",
        "source": "Primary Database"
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        "abbreviation": "Ribonucleoside-Diphosphates",
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            "AraCyc: Ribonucleoside-Diphosphates",
            "BrachyCyc: Ribonucleoside-Diphosphates",
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            "CornCyc: Ribonucleoside-Diphosphates",
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        "name": "Ribonucleoside-Diphosphates",
        "notes": [
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        "pka": "1:6:12.78;1:7:14.20;1:8:1.77;1:9:7.42;1:11:3.21",
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        "abbreviation": "Ribonucleoside-Monophosphates",
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            "AraCyc: Ribonucleoside-Monophosphates",
            "ChlamyCyc: Ribonucleoside-Monophosphates",
            "CornCyc: Ribonucleoside-Monophosphates",
            "EcoCyc: Ribonucleoside-Monophosphates",
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        "name": "Ribonucleoside-Monophosphates",
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        "abbreviation": "Ribonucleoside-Triphosphates",
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            "Name: Ribonucleoside-Triphosphates",
            "AraCyc: Ribonucleoside-Triphosphates",
            "BrachyCyc: Ribonucleoside-Triphosphates",
            "ChlamyCyc: Ribonucleoside-Triphosphates",
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            "AraCyc: Ribonucleosides",
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        "source": "Primary Database"
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        "source": "Primary Database"
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        "abbreviation": "Ribosomal-Protein-N-Acetyl-L-Alanines",
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        "aliases": [
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        "source": "Primary Database"
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        "abbreviation": "Ribulose-phosphates",
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            "AraCyc: Ribulose-phosphates",
            "MetaCyc: Ribulose-phosphates",
            "PoplarCyc: Ribulose-phosphates",
            "RiceCyc: Ribulose-phosphates",
            "SorghumCyc: Ribulose-phosphates"
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        "name": "Ribulose-phosphates",
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            "PoplarCyc: Ribuloses",
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        "pka": "1:12:15.80;1:13:15.26;1:15:12.67;1:28:1.87;1:52:8.69;1:54:14.19",
        "pkb": "1:14:-2.01;1:15:-3.81;1:24:7.39;1:52:-5.57;1:54:-3.27",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)/C=C(\\C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin-Tetraketide-Acps",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin-Tetraketide-Acps; a 8-(3-amino-5-hydroxyphenyl)-8-hydroxy-3,7-dimethyloctane-2,4,6-trione -[PKS-acp]; a rifamycin tetraketide-[PKS-acp] intermediate",
            "MaizeCyc: Rifamycin-Tetraketide-Acps",
            "MetaCyc: Rifamycin-Tetraketide-Acps",
            "PoplarCyc: Rifamycin-Tetraketide-Acps",
            "SoyCyc: Rifamycin-Tetraketide-Acps"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H43N4O13PR2S",
        "id": "cpd28117",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Rifamycin-Tetraketide-Acps",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.68;1:28:1.86;1:35:9.02;1:37:15.31;1:45:9.77;1:50:14.26",
        "pkb": "1:15:-3.81;1:24:7.41;1:45:-5.99;1:47:3.63;1:50:-3.20",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(=O)CC(=O)C(C)C(O)c1cc(N)cc(O)c1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rifamycin-Undecaketide-Acps",
        "abstract_compound": null,
        "aliases": [
            "Name: Rifamycin-Undecaketide-Acps; a 3-amino-5,7-dihydroxy-6-methyl-8-[(2E,13E,15E)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12,16-heptamethyl-17-oxooctadeca-2,13,15-trienoyl]-1,4,5,6-tetrahydronaphthalene-1,4-dione-[PKS-acp]; a rifamycin undecaketide-[PKS-acp] intermediate",
            "MetaCyc: Rifamycin-Undecaketide-Acps"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H73N4O18PR2S",
        "id": "cpd28118",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Rifamycin-Undecaketide-Acps",
        "notes": [
            "GC"
        ],
        "pka": "1:15:12.66;1:28:1.87;1:69:15.21;1:71:14.72;1:72:14.32;1:73:8.80;1:75:13.86",
        "pkb": "1:15:-3.81;1:24:7.40;1:69:-2.99;1:71:-3.00;1:72:-3.00;1:73:-5.52;1:75:-3.27",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)/C=C(\\C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rubbers",
        "abstract_compound": null,
        "aliases": [
            "Name: Rubbers",
            "MetaCyc: Rubbers",
            "PlantCyc: Rubbers"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H52O7P2R",
        "id": "cpd28119",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Rubbers",
        "notes": [
            "GC"
        ],
        "pka": "1:33:1.77;1:34:7.42;1:36:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC*C/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RubisCO-N6-methyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: RubisCO-N6-methyl-L-lysine",
            "ChlamyCyc: RubisCO-N6-methyl-L-lysine",
            "MaizeCyc: RubisCO-N6-methyl-L-lysine",
            "MetaCyc: RubisCO-N6-methyl-L-lysine",
            "PoplarCyc: RubisCO-N6-methyl-L-lysine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28120",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RubisCO-N6-methyl-L-lysine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "RubosCO-lysine",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: RubosCO-lysine",
            "ChlamyCyc: RubosCO-lysine",
            "MaizeCyc: RubosCO-lysine",
            "MetaCyc: RubosCO-lysine",
            "PoplarCyc: RubosCO-lysine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28121",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "RubosCO-lysine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminoethylcysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminoethylcysteine; 4-thialysine; S-(2-aminoethyl)-L-cysteine; S-L-aminoethyl cysteine; aminoethylcysteine; gamma-thialysine; thialysine",
            "CornCyc: S-2-AMINOETHYL-L-CYSTEINE",
            "EcoCyc: S-2-AMINOETHYL-L-CYSTEINE",
            "MetaCyc: S-2-AMINOETHYL-L-CYSTEINE",
            "PlantCyc: S-2-AMINOETHYL-L-CYSTEINE",
            "SoyCyc: S-2-AMINOETHYL-L-CYSTEINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 45.38,
        "deltagerr": 0.99,
        "formula": "C5H13N2O2S",
        "id": "cpd28122",
        "inchikey": "GHSJKUNUIHUPDF-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "2-aminoethylcysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.52",
        "pkb": "1:6:9.82;1:7:9.03",
        "smiles": "[NH3+]CCSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-2-Haloacids",
        "abstract_compound": null,
        "aliases": [
            "Name: S-2-Haloacids",
            "MaizeCyc: S-2-Haloacids",
            "MetaCyc: S-2-Haloacids"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2HO2R2",
        "id": "cpd28123",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-2-Haloacids",
        "notes": [
            "GC"
        ],
        "pka": "1:3:5.56",
        "pkb": "",
        "smiles": "C(C(=O)[O-])(*)*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-2-Hydroxyacids1",
        "abstract_compound": null,
        "aliases": [
            "Name: S-2-Hydroxyacids1",
            "AraCyc: S-2-Hydroxyacids1",
            "BrachyCyc: S-2-Hydroxyacids1",
            "ChlamyCyc: S-2-Hydroxyacids1",
            "CornCyc: S-2-Hydroxyacids1",
            "MetaCyc: S-2-Hydroxyacids1"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H2O3R",
        "id": "cpd28124",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-2-Hydroxyacids1",
        "notes": [
            "GC"
        ],
        "pka": "1:3:15.68;1:4:3.68",
        "pkb": "1:3:-3.11",
        "smiles": "*[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-2-METHYLACYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: S-2-METHYLACYL-COA",
            "ChlamyCyc: S-2-METHYLACYL-COA",
            "MetaCyc: S-2-METHYLACYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O17P3RS",
        "id": "cpd28125",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-2-METHYLACYL-COA",
        "notes": [
            "GC"
        ],
        "pka": "1:34:12.61;1:37:0.92;1:39:5.94;1:40:0.83;1:42:3.27",
        "pkb": "1:28:4.89;1:29:-7.46;1:30:-1.06;1:34:-3.87",
        "smiles": "*[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-9-(2,3-dihydroxypropyl)-adenine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-9-(2,3-dihydroxypropyl)-adenine; S-dihydroxypropyladenine",
            "MetaCyc: S-9-23-DIHYDROXYPROPYL-ADENI",
            "PlantCyc: S-9-23-DIHYDROXYPROPYL-ADENI"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.34,
        "deltagerr": 0.67,
        "formula": "C8H11N5O2",
        "id": "cpd28126",
        "inchikey": "GSLQFBVNOFBPRJ-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.0,
        "name": "(S)-9-(2,3-dihydroxypropyl)-adenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:18.56;1:14:15.63;1:15:13.90",
        "pkb": "1:9:-6.37;1:10:3.74;1:11:-7.52;1:12:-1.09;1:14:-2.96;1:15:-3.24",
        "smiles": "Nc1ncnc2c1ncn2C[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-acetylglutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-acetylglutathione",
            "MetaCyc: S-ACETYLGLUTATHIONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.66,
        "deltagerr": 1.19,
        "formula": "C12H18N3O7S",
        "id": "cpd28127",
        "inchikey": "FVRWSIPJNWXCEO-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.0,
        "name": "S-acetylglutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.19;1:15:14.39;1:19:1.75;1:22:3.57",
        "pkb": "1:13:9.31;1:17:-1.83",
        "smiles": "CC(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-ACYLGLUTATHIONE",
        "abstract_compound": null,
        "aliases": [
            "Name: S-ACYLGLUTATHIONE",
            "MetaCyc: S-ACYLGLUTATHIONE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15N3O7RS",
        "id": "cpd28128",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-ACYLGLUTATHIONE",
        "notes": [
            "GC"
        ],
        "pka": "1:13:11.68;1:14:13.90;1:18:1.77;1:21:3.08",
        "pkb": "1:12:9.31;1:16:-1.83",
        "smiles": "*C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Alkyl-L-Cysteine-S-Oxides",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Alkyl-L-Cysteine-S-Oxides",
            "AraCyc: S-Alkyl-L-Cysteine-S-Oxides",
            "BrachyCyc: S-Alkyl-L-Cysteine-S-Oxides",
            "CornCyc: S-Alkyl-L-Cysteine-S-Oxides",
            "MetaCyc: S-Alkyl-L-Cysteine-S-Oxides",
            "PoplarCyc: S-Alkyl-L-Cysteine-S-Oxides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8NO3RS",
        "id": "cpd28129",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-Alkyl-L-Cysteine-S-Oxides",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.40",
        "pkb": "1:5:8.45;1:8:-8.46",
        "smiles": "*CS(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Alkyl-L-Cysteines",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Alkyl-L-Cysteines",
            "MetaCyc: S-Alkyl-L-Cysteines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2RS",
        "id": "cpd28130",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-Alkyl-L-Cysteines",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.92",
        "pkb": "1:4:9.22",
        "smiles": "*SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-benzylsuccinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-benzylsuccinyl-CoA",
            "MetaCyc: S-BENZYLSUCCINYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -413.97,
        "deltagerr": 2.06,
        "formula": "C32H41N7O19P3S",
        "id": "cpd28131",
        "inchikey": "KIRGTNPWUTXDFF-PNPVFPMQSA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 957.0,
        "name": "(S)-benzylsuccinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:4.15;1:47:0.92;1:49:5.95;1:50:0.83;1:52:3.22",
        "pkb": "1:36:4.96;1:37:-7.46;1:38:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)[O-])Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-FARNESYL-PROTEIN",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: S-FARNESYL-PROTEIN",
            "ChlamyCyc: S-FARNESYL-PROTEIN",
            "CornCyc: S-FARNESYL-PROTEIN",
            "MetaCyc: S-FARNESYL-PROTEIN",
            "PoplarCyc: S-FARNESYL-PROTEIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30NOR2S",
        "id": "cpd28132",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-FARNESYL-PROTEIN",
        "notes": [
            "GC"
        ],
        "pka": "1:18:18.98",
        "pkb": "1:19:7.26;1:20:-7.61",
        "smiles": "*[NH2+][C@@H](CSC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-formycinylhomocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-formycinylhomocysteine",
            "EcoCyc: S-FORMYCINYLHOMOCYSTEINE",
            "MetaCyc: S-FORMYCINYLHOMOCYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.79,
        "deltagerr": 3.15,
        "formula": "C14H20N6O5S",
        "id": "cpd28133",
        "inchikey": "IRJBTFARPMCXJX-NVKZFIIQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0,
        "name": "S-formycinylhomocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:9.83;1:21:14.13;1:22:12.67;1:23:1.81",
        "pkb": "1:15:9.23;1:17:-8.00;1:18:0.97;1:19:-1.70;1:21:-3.63;1:22:-3.76",
        "smiles": "Nc1ncnc2c(C3OC(CSCC[C@H]([NH3+])C(=O)[O-])C(O)C3O)n[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-GERANYLGERANYL-PROTEIN",
        "abstract_compound": null,
        "aliases": [
            "Name: S-GERANYLGERANYL-PROTEIN",
            "AraCyc: S-GERANYLGERANYL-PROTEIN",
            "ChlamyCyc: S-GERANYLGERANYL-PROTEIN",
            "CornCyc: S-GERANYLGERANYL-PROTEIN",
            "MaizeCyc: S-GERANYLGERANYL-PROTEIN",
            "MetaCyc: S-GERANYLGERANYL-PROTEIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H38NOR2S",
        "id": "cpd28134",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-GERANYLGERANYL-PROTEIN",
        "notes": [
            "GC"
        ],
        "pka": "1:23:18.98",
        "pkb": "1:24:7.26;1:25:-7.61",
        "smiles": "*[NH2+][C@@H](CSC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cysteine, S-methyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: Cysteine, S-methyl-; L-Cysteine, S-methyl-; S-Methyl-L-cysteine; S-Methylcysteine; S-methyl-L-cysteine",
            "EcoCyc: S-METHYL-L-CYSTEINE",
            "MetaCyc: S-METHYL-L-CYSTEINE",
            "PlantCyc: S-METHYL-L-CYSTEINE",
            "SoyCyc: S-METHYL-L-CYSTEINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.3,
        "deltagerr": 0.93,
        "formula": "C4H9NO2S",
        "id": "cpd28135",
        "inchikey": "IDIDJDIHTAOVLG-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.0,
        "name": "Cysteine, S-methyl-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.44",
        "pkb": "1:5:9.15",
        "smiles": "CSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GSNO",
        "abstract_compound": null,
        "aliases": [
            "Name: GSNO; S-Nitrosoglutathione; S-nitrosoglutathione",
            "EcoCyc: S-NITROSOGLUTATHIONE",
            "MetaCyc: S-NITROSOGLUTATHIONE",
            "iRR1083: nglut-S"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N4O7S",
        "id": "cpd28136",
        "inchikey": "HYHSBSXUHZOYLX-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "GSNO",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.13;1:13:11.93;1:17:3.28;1:20:1.60",
        "pkb": "1:11:9.31;1:14:-2.26;1:15:-1.63",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-phospholactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-phospholactate; (S)-phospholactate; (S)-phospholactic acid; L-phospholactate; L-phospholactic acid",
            "BiGG: 2plac__L",
            "MetaCyc: S-PHOSPHOLACTATE"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -284.17,
        "deltagerr": 0.32,
        "formula": "C3H4O6P",
        "id": "cpd28137",
        "inchikey": "CSZRNWHGZPKNKY-REOHCLBHSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "(2S)-2-phospholactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.70;1:6:1.13;1:7:6.34",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-phosphomalate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-phosphomalate",
            "MetaCyc: S-PHOSPHOMALATE"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -373.41,
        "deltagerr": 0.39,
        "formula": "C4H3O8P",
        "id": "cpd28138",
        "inchikey": "GWTXMJGSNKSXJW-REOHCLBHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0,
        "name": "(S)-phosphomalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:5.14;1:7:3.33;1:9:0.84;1:10:6.19",
        "pkb": "",
        "smiles": "O=C([O-])C[C@H](OP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Substituted-Glutamyl-Cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Substituted-Glutamyl-Cysteine",
            "AraCyc: S-Substituted-Glutamyl-Cysteine",
            "MetaCyc: S-Substituted-Glutamyl-Cysteine",
            "PlantCyc: S-Substituted-Glutamyl-Cysteine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12N2O5RS",
        "id": "cpd28139",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-Substituted-Glutamyl-Cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.13;1:13:1.41;1:14:3.24",
        "pkb": "1:9:9.31;1:11:-1.85",
        "smiles": "*SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Substituted-Glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Substituted-Glutathione",
            "AraCyc: S-Substituted-Glutathione",
            "BrachyCyc: S-Substituted-Glutathione",
            "ChlamyCyc: S-Substituted-Glutathione",
            "CornCyc: S-Substituted-Glutathione",
            "MetaCyc: S-Substituted-Glutathione"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O6RS",
        "id": "cpd28140",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-Substituted-Glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.05;1:13:11.84;1:16:3.22;1:19:1.41",
        "pkb": "1:11:9.31;1:14:-1.83",
        "smiles": "*SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Substituted-L-Cysteines",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Substituted-L-Cysteines",
            "AraCyc: S-Substituted-L-Cysteines",
            "BrachyCyc: S-Substituted-L-Cysteines",
            "ChlamyCyc: S-Substituted-L-Cysteines",
            "CornCyc: S-Substituted-L-Cysteines",
            "MetaCyc: S-Substituted-L-Cysteines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2RS",
        "id": "cpd28141",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-Substituted-L-Cysteines",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.92",
        "pkb": "1:4:9.22",
        "smiles": "*SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-Substituted-N-Acetyl-L-Cysteines",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: S-Substituted-N-Acetyl-L-Cysteines",
            "ChlamyCyc: S-Substituted-N-Acetyl-L-Cysteines",
            "MetaCyc: S-Substituted-N-Acetyl-L-Cysteines",
            "RiceCyc: S-Substituted-N-Acetyl-L-Cysteines",
            "SorghumCyc: S-Substituted-N-Acetyl-L-Cysteines"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO3RS",
        "id": "cpd28142",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-Substituted-N-Acetyl-L-Cysteines",
        "notes": [
            "GC"
        ],
        "pka": "1:4:3.34;1:7:13.37",
        "pkb": "1:2:-2.00",
        "smiles": "*SC[C@H](NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-7-(5-S-(3-amino-3-carboxypropyl)-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-7-(5-S-(3-amino-3-carboxypropyl)-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine; S-tubercidinylhomocysteine",
            "EcoCyc: S-TUBERCIDINYLHOMOCYSTEINE",
            "MetaCyc: S-TUBERCIDINYLHOMOCYSTEINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 129.32,
        "deltagerr": 1.44,
        "formula": "C15H22N5O5S",
        "id": "cpd28143",
        "inchikey": "VIRPSVXGKGPXDV-NDXSAKOMSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.0,
        "name": "(S)-7-(5-S-(3-amino-3-carboxypropyl)-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.01;1:22:12.47;1:24:0.81",
        "pkb": "1:16:9.51;1:18:7.51;1:19:-1.73;1:21:-3.65;1:22:-3.85",
        "smiles": "Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S2O42-",
        "abstract_compound": null,
        "aliases": [
            "Name: S2O42-; dithionite; hydrosulfite; tetraoxodisulfate(S-S)(2-)",
            "EcoCyc: S2O4",
            "MetaCyc: S2O4"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -143.5,
        "deltagerr": 0.5,
        "formula": "O4S2",
        "id": "cpd28144",
        "inchikey": "GRWZHXKQBITJKP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.0,
        "name": "S2O42-",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.70;1:3:2.30",
        "pkb": "",
        "smiles": "O=S([O-])S(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salicylaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: salicylaldoxime",
            "MetaCyc: SALICYLALDOXIME"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.9,
        "deltagerr": 2.7,
        "formula": "C7H7NO2",
        "id": "cpd28145",
        "inchikey": "GFCNBJDXQMZOOC-AATRIKPKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "salicylaldoxime",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:15.72",
        "pkb": "1:8:-8.63;1:9:-4.95;1:10:-2.48",
        "smiles": "O=C1C=CC=C/C1=C\\NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxybenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxybenzamide; benzamide, 2-hydroxy-; salicylamide",
            "MetaCyc: SALICYLAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.77,
        "deltagerr": 0.77,
        "formula": "C7H7NO2",
        "id": "cpd28146",
        "inchikey": "SKZKKFZAGNVIMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.0,
        "name": "2-hydroxybenzamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.45;1:9:8.21",
        "pkb": "1:9:-6.23;1:10:-0.97",
        "smiles": "NC(=O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sb+5",
        "abstract_compound": null,
        "aliases": [
            "Name: Sb+5",
            "MetaCyc: SB+5"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Sb",
        "id": "cpd28147",
        "inchikey": "ZDINGUUTWDGGFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.0,
        "name": "Sb+5",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[SbH8+5]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Se-2",
        "abstract_compound": null,
        "aliases": [
            "Name: H2Se; Hydrogen selenide; Se-2; Selenide; [SeH2]; dihydridoselenium; dihydrogen selenide; hydrogen selenide; selane; selenide; selenide ion",
            "AraCyc: CPD-678; SE-2",
            "BiGG: seln",
            "BrachyCyc: CPD-678",
            "KEGG: C01528",
            "MetaCyc: CPD-678; SE-2"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HSe",
        "id": "cpd28148",
        "inchikey": "SPVXKVOXSXTJOY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd01078",
        "mass": 81.0,
        "name": "Se-2",
        "notes": [
            "GC"
        ],
        "pka": "1:1:13.49",
        "pkb": "",
        "smiles": "[SeH-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SEC-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: SEC-tRNAs",
            "BrachyCyc: SEC-tRNAs",
            "CornCyc: SEC-tRNAs",
            "EcoCyc: SEC-tRNAs",
            "MetaCyc: SEC-tRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28149",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SEC-tRNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selenalysine",
        "abstract_compound": null,
        "aliases": [
            "Name: selenalysine",
            "EcoCyc: SELENALYSINE",
            "MetaCyc: SELENALYSINE"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H16N2O2Se",
        "id": "cpd28150",
        "inchikey": "UCRQYSXNSUADEG-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.0,
        "name": "selenalysine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.83;1:9:13.80",
        "pkb": "1:6:9.03;1:7:8.11;1:8:-4.05;1:9:-4.05",
        "smiles": "[NH3+]CC[Se]CC([NH3+])C(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selenolipoate",
        "abstract_compound": null,
        "aliases": [
            "Name: selenolipoate",
            "EcoCyc: SELENOLIPOATE",
            "MetaCyc: SELENOLIPOATE"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O2Se2",
        "id": "cpd28151",
        "inchikey": "UHXDQFCGWCHHSL-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.0,
        "name": "selenolipoate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.32",
        "pkb": "",
        "smiles": "O=C([O-])CCCC[C@@H]1CC[Se][Se]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SER-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: SER-tRNAs",
            "AraCyc: SER-tRNAs",
            "BrachyCyc: SER-tRNAs",
            "ChlamyCyc: SER-tRNAs",
            "CornCyc: SER-tRNAs",
            "MetaCyc: SER-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd28152",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SER-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sinefungin",
        "abstract_compound": null,
        "aliases": [
            "Name: sinefungin",
            "EcoCyc: SINEFUNGIN",
            "MetaCyc: SINEFUNGIN",
            "PlantCyc: SINEFUNGIN"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -86.05,
        "deltagerr": 3.08,
        "formula": "C15H24N7O5",
        "id": "cpd28153",
        "inchikey": "LMXOHSDXUQEUSF-PWAUXLQOSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.0,
        "name": "sinefungin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.03;1:24:12.48;1:26:1.94",
        "pkb": "1:16:10.18;1:17:9.41;1:19:3.94;1:20:-7.46;1:21:-1.05;1:23:-3.64;1:24:-3.85",
        "smiles": "Nc1ncnc2c1ncn2C1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL",
        "abstract_compound": null,
        "aliases": [
            "Name: SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL",
            "MetaCyc: SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17O9R",
        "id": "cpd28154",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL",
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            "GC"
        ],
        "pka": "1:11:14.67;1:12:15.16;1:14:14.21;1:15:13.18;1:16:12.21",
        "pkb": "1:11:-2.98;1:12:-2.98;1:13:-5.44;1:14:-3.65;1:15:-3.68;1:16:-3.95;1:17:-4.05;1:19:-4.80",
        "smiles": "*C(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sn-3-O-(geranylgeranyl)glyceryl 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(O-geranylgeranyl)-sn-glycerol 1-phosphate; GGGP; sn-3-(O-geranylgeranyl)glyceryl 1-phosphate; sn-3-O-(geranylgeranyl)glyceryl 1-phosphate",
            "MetaCyc: SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 176.22,
        "deltagerr": 2.36,
        "formula": "C23H39O6P",
        "id": "cpd28155",
        "inchikey": "BJLPWUCPFAJINB-UAQSTNRTSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.0,
        "name": "sn-3-O-(geranylgeranyl)glyceryl 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:13.70;1:25:1.51;1:27:6.53",
        "pkb": "1:24:-3.39;1:28:-4.17",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sorbyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: sorbyl-CoA",
            "MetaCyc: SORBYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -359.58,
        "deltagerr": 2.25,
        "formula": "C27H38N7O17P3S",
        "id": "cpd28157",
        "inchikey": "OUDBPEVXTMAWSG-VUJIAKIYSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 861.0,
        "name": "sorbyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "C/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SQNYPIVQ-Cleavage-Sites",
        "abstract_compound": null,
        "aliases": [
            "Name: SQNYPIVQ-Cleavage-Sites",
            "MetaCyc: SQNYPIVQ-Cleavage-Sites"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28158",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SQNYPIVQ-Cleavage-Sites",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SS-Oligodeoxyribonucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: SS-Oligodeoxyribonucleotides",
            "EcoCyc: SS-Oligodeoxyribonucleotides",
            "MetaCyc: SS-Oligodeoxyribonucleotides"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O16P3R5",
        "id": "cpd28159",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SS-Oligodeoxyribonucleotides",
        "notes": [
            "GC"
        ],
        "pka": "1:18:2.83;1:20:2.08;1:22:1.53",
        "pkb": "1:16:-4.77;1:24:-3.55;1:25:-3.98;1:26:-4.34",
        "smiles": "*O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H](*)O[C@@H]1COP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SS-Oligoribonucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: SS-Oligoribonucleotides",
            "AraCyc: SS-Oligoribonucleotides",
            "CornCyc: SS-Oligoribonucleotides",
            "EcoCyc: SS-Oligoribonucleotides",
            "MetaCyc: SS-Oligoribonucleotides"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O19P3R5",
        "id": "cpd28160",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SS-Oligoribonucleotides",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.55;1:17:13.07;1:18:12.59;1:21:2.82;1:23:2.06;1:25:1.51",
        "pkb": "1:16:-3.62;1:17:-3.67;1:18:-3.67;1:27:-3.85;1:28:-4.45",
        "smiles": "*O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1COP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sterone-ring",
        "abstract_compound": null,
        "aliases": [
            "Name: sterone-ring",
            "AraCyc: STERONE-RING",
            "BrachyCyc: STERONE-RING",
            "ChlamyCyc: STERONE-RING",
            "CornCyc: STERONE-RING",
            "MetaCyc: STERONE-RING"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H28",
        "id": "cpd28161",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 232.408,
        "name": "sterone-ring",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate; (1S,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate; 2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate; 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate",
            "BiGG: 2shchc",
            "ChlamyCyc: SUCCINYL-OH-CYCLOHEXADIENE-COOH",
            "EcoCyc: SUCCINYL-OH-CYCLOHEXADIENE-COOH",
            "MetaCyc: SUCCINYL-OH-CYCLOHEXADIENE-COOH",
            "PlantCyc: SUCCINYL-OH-CYCLOHEXADIENE-COOH"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -105.91,
        "deltagerr": 1.75,
        "formula": "C11H10O6",
        "id": "cpd28162",
        "inchikey": "QJYRAJSESKVEAE-SCZZXKLOSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.0,
        "name": "(1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:18.33;1:13:14.51;1:15:4.34;1:17:3.63",
        "pkb": "1:12:-5.86;1:13:-3.14",
        "smiles": "O=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SULFOQUINOVOSYLDIACYLGLYCEROL",
        "abstract_compound": null,
        "aliases": [
            "Name: SULFOQUINOVOSYLDIACYLGLYCEROL",
            "AraCyc: SULFOQUINOVOSYLDIACYLGLYCEROL",
            "ChlamyCyc: SULFOQUINOVOSYLDIACYLGLYCEROL",
            "CornCyc: SULFOQUINOVOSYLDIACYLGLYCEROL",
            "MaizeCyc: SULFOQUINOVOSYLDIACYLGLYCEROL",
            "MetaCyc: SULFOQUINOVOSYLDIACYLGLYCEROL"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H15O12R2S",
        "id": "cpd28163",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SULFOQUINOVOSYLDIACYLGLYCEROL",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.25;1:15:14.75;1:16:12.22;1:18:-1.22",
        "pkb": "1:12:-5.43;1:14:-3.64;1:15:-3.68;1:16:-3.95;1:21:-4.04;1:23:-4.79",
        "smiles": "*C(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SUMO-peptides",
        "abstract_compound": null,
        "aliases": [
            "Name: SUMO-peptides",
            "AraCyc: SUMO-peptides",
            "CornCyc: SUMO-peptides",
            "MetaCyc: SUMO-peptides",
            "PoplarCyc: SUMO-peptides",
            "SoyCyc: SUMO-peptides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28164",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SUMO-peptides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SUMO-propeptides",
        "abstract_compound": null,
        "aliases": [
            "Name: SUMO-propeptides",
            "AraCyc: SUMO-propeptides",
            "CornCyc: SUMO-propeptides",
            "MetaCyc: SUMO-propeptides",
            "PoplarCyc: SUMO-propeptides",
            "SoyCyc: SUMO-propeptides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28165",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "SUMO-propeptides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saturated-2-Lysophosphatidates",
        "abstract_compound": null,
        "aliases": [
            "Name: Saturated-2-Lysophosphatidates",
            "AraCyc: Saturated-2-Lysophosphatidates",
            "BrachyCyc: Saturated-2-Lysophosphatidates",
            "CornCyc: Saturated-2-Lysophosphatidates",
            "EcoCyc: Saturated-2-Lysophosphatidates",
            "MetaCyc: Saturated-2-Lysophosphatidates"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12O7PR",
        "id": "cpd28166",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Saturated-2-Lysophosphatidates",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.68;1:10:1.51;1:12:6.53",
        "pkb": "1:8:-3.40;1:9:-7.04",
        "smiles": "*CCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saturated-Fatty-Acyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Saturated-Fatty-Acyl-ACPs; a 2,3,4-saturated fatty acyl-[acp]",
            "AraCyc: Saturated-Fatty-Acyl-ACPs",
            "BrachyCyc: Saturated-Fatty-Acyl-ACPs",
            "ChlamyCyc: Saturated-Fatty-Acyl-ACPs",
            "CornCyc: Saturated-Fatty-Acyl-ACPs",
            "MetaCyc: Saturated-Fatty-Acyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H31N3O9PR3S",
        "id": "cpd28167",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Saturated-Fatty-Acyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.04;1:20:15.63;1:22:12.68;1:28:18.58;1:35:1.87",
        "pkb": "1:21:-2.01;1:22:-3.81;1:31:7.42",
        "smiles": "*CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OC[C@H]([NH2+]*)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Saturated-Fatty-Acyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Saturated-Fatty-Acyl-CoA",
            "AraCyc: Saturated-Fatty-Acyl-CoA",
            "BrachyCyc: Saturated-Fatty-Acyl-CoA",
            "ChlamyCyc: Saturated-Fatty-Acyl-CoA",
            "CornCyc: Saturated-Fatty-Acyl-CoA",
            "MetaCyc: Long-Chain-234-Saturated-acyl-CoAs; Medium-Chain-234-Saturated-acyl-CoAs; Saturated-Fatty-Acyl-CoA; Short-Chain-234-Saturated-acyl-CoAs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N7O17P3RS",
        "id": "cpd28168",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Saturated-Fatty-Acyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:35:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "*CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Secondary-Alcohols",
        "abstract_compound": null,
        "aliases": [
            "Name: S-Secondary-Alcohols; Secondary-Alcohols",
            "AraCyc: Secondary-Alcohols",
            "BrachyCyc: Secondary-Alcohols",
            "CornCyc: Secondary-Alcohols",
            "MaizeCyc: Secondary-Alcohols",
            "MetaCyc: S-Secondary-Alcohols; Secondary-Alcohols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6OR2",
        "id": "cpd28169",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Secondary-Alcohols",
        "notes": [
            "GC"
        ],
        "pka": "1:4:15.56",
        "pkb": "1:4:-2.55",
        "smiles": "*CC(O)C*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Semiquinones",
        "abstract_compound": null,
        "aliases": [
            "Name: Semiquinones",
            "AraCyc: Semiquinones",
            "ChlamyCyc: Semiquinones",
            "CornCyc: Semiquinones",
            "EcoCyc: Semiquinones",
            "MetaCyc: Semiquinones"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6HO2R4",
        "id": "cpd28170",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Semiquinones",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.22",
        "pkb": "1:7:-5.82",
        "smiles": "*c1c(*)c(O)c(*)c(*)c1[O]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Serines",
        "abstract_compound": null,
        "aliases": [
            "Name: Serines",
            "AraCyc: Serines",
            "BrachyCyc: Serines",
            "ChlamyCyc: Serines",
            "CornCyc: Serines",
            "MetaCyc: Serines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.15,
        "deltagerr": 0.31,
        "formula": "C3H7NO3",
        "id": "cpd28171",
        "inchikey": "MTCFGRXMJLQNBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "Serines",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.17;1:6:2.03",
        "pkb": "1:4:8.93;1:5:-2.85",
        "smiles": "[NH3+]C(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sesquisabinene",
        "abstract_compound": null,
        "aliases": [
            "Name: Sesquisabinene",
            "CornCyc: Sesquisabinene",
            "MetaCyc: Sesquisabinene"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.17,
        "deltagerr": 4.31,
        "formula": "C15H24",
        "id": "cpd28172",
        "inchikey": "DYUSFBWNOCHOFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "Sesquisabinene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC2(C(C)CCC=C(C)C)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Short-Heparan-Fragments",
        "abstract_compound": null,
        "aliases": [
            "Name: Short-Heparan-Fragments",
            "MetaCyc: Short-Heparan-Fragments"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18NO18R2S2",
        "id": "cpd28173",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Short-Heparan-Fragments",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.43;1:17:13.51;1:19:12.86;1:21:2.63;1:23:-2.58;1:26:-2.05",
        "pkb": "1:16:-1.42;1:17:-3.52;1:19:-3.69",
        "smiles": "*O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H](O*)[C@H](NC(C)=O)[C@H]2O)[C@H](OS(=O)(=O)[O-])[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "Short-Mannan",
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        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Steryl-Esters",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-5.26",
        "smiles": "*C(=O)OC1CCC2(C)C(CCC3C4CCC(*)C4(C)CCC32)C1",
        "source": "Primary Database"
    },
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        "abbreviation": "Sugar",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Sugar",
            "BrachyCyc: Sugar",
            "EcoCyc: Sugar",
            "MaizeCyc: Sugar",
            "MetaCyc: Sugar"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sugar",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugar-1-Phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sugar-1-Phosphate",
            "AraCyc: Sugar-1-Phosphate",
            "CornCyc: Sugar-1-Phosphate",
            "MaizeCyc: Sugar-1-Phosphate",
            "MetaCyc: Sugar-1-Phosphate",
            "PlantCyc: Sugar-1-Phosphate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HO4PR",
        "id": "cpd28199",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sugar-1-Phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:7.37;1:2:2.45",
        "pkb": "",
        "smiles": "*OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sugar-Phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sugar-Phosphate",
            "BrachyCyc: Sugar-Phosphate",
            "EcoCyc: Sugar-Phosphate",
            "MetaCyc: Sugar-Phosphate",
            "PoplarCyc: Sugar-Phosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28200",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sugar-Phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfamates",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfamates",
            "MetaCyc: Sulfamates",
            "PoplarCyc: Sulfamates",
            "SoyCyc: Sulfamates"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HNO3RS",
        "id": "cpd28201",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulfamates",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.10;1:4:-1.06",
        "pkb": "1:4:-9.82",
        "smiles": "*NS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfhydryls",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfhydryls",
            "AraCyc: Sulfhydryls",
            "BrachyCyc: Sulfhydryls",
            "ChlamyCyc: Sulfhydryls",
            "CornCyc: Sulfhydryls",
            "MetaCyc: Sulfhydryls"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH2R2S",
        "id": "cpd28202",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulfhydryls",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.92",
        "pkb": "",
        "smiles": "*C(*)S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfo-Aldehydes",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-hydroxy-6-oxo-6-sulfonatohexa-2,4-dienoate; a sulfo-aldehyde intermediate",
            "MetaCyc: CPD-17586; Sulfo-Aldehydes"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -230.57,
        "deltagerr": 1.3,
        "formula": "C6H4O7S",
        "id": "cpd28203",
        "inchikey": "XURSKQIDYVYXMT-TZFCGSKZSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.0,
        "name": "Sulfo-Aldehydes",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.05;1:9:2.62;1:13:-1.70",
        "pkb": "1:7:-6.42",
        "smiles": "O=C([O-])/C(O)=C/C=C/C(=O)S(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfur-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: Sulfur-Acceptors",
            "CornCyc: Sulfur-Acceptors",
            "EcoCyc: Sulfur-Acceptors",
            "MetaCyc: Sulfur-Acceptors",
            "SoyCyc: Sulfur-Acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R",
        "id": "cpd28204",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulfur-Acceptors",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfur-Carrier-Proteins-ThiI",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfur-Carrier-Proteins-ThiI",
            "BrachyCyc: Sulfur-Carrier-Proteins-ThiI",
            "EcoCyc: Sulfur-Carrier-Proteins-ThiI",
            "MaizeCyc: Sulfur-Carrier-Proteins-ThiI",
            "MetaCyc: Sulfur-Carrier-Proteins-ThiI",
            "PoplarCyc: Sulfur-Carrier-Proteins-ThiI"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NOR2S",
        "id": "cpd28205",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulfur-Carrier-Proteins-ThiI",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.29;1:6:10.00",
        "pkb": "1:4:7.20;1:5:-7.61",
        "smiles": "*[NH2+][C@@H](CS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfur-binding-protein",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfur-binding-protein",
            "MetaCyc: Sulfur-binding-protein"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28206",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulfur-binding-protein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sulfurated-Sulfur-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Sulfurated-Sulfur-Acceptors",
            "AraCyc: Sulfurated-Sulfur-Acceptors",
            "BrachyCyc: Sulfurated-Sulfur-Acceptors",
            "ChlamyCyc: Sulfurated-Sulfur-Acceptors",
            "CornCyc: Sulfurated-Sulfur-Acceptors",
            "MetaCyc: Sulfurated-Sulfur-Acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd28207",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sulfurated-Sulfur-Acceptors",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Supercoiled-Duplex-DNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Supercoiled-Duplex-DNAs",
            "EcoCyc: Supercoiled-Duplex-DNAs",
            "MetaCyc: Supercoiled-Duplex-DNAs",
            "PoplarCyc: Supercoiled-Duplex-DNAs",
            "SoyCyc: Supercoiled-Duplex-DNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28208",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Supercoiled-Duplex-DNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Supercoiled-Plasma-DNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Supercoiled-Plasma-DNAs",
            "MetaCyc: Supercoiled-Plasma-DNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28209",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Supercoiled-Plasma-DNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Synthetic-Tetradecapeptide-Renins",
        "abstract_compound": null,
        "aliases": [
            "Name: Synthetic-Tetradecapeptide-Renins",
            "MetaCyc: Synthetic-Tetradecapeptide-Renins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28210",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Synthetic-Tetradecapeptide-Renins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-nonen-1-al",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-nonen-1-al; (E)-2-nonenal; 3-hexyl-2-propenal; heptylidene acetaldehyde; t-2-nonenal; trans-2-nonealdehyde; trans-2-nonen-1-al",
            "MetaCyc: T-2-NONENAL-CMPD"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.53,
        "deltagerr": 0.72,
        "formula": "C9H16O",
        "id": "cpd28211",
        "inchikey": "BSAIUMLZVGUGKX-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0,
        "name": "(E)-2-nonen-1-al",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-4.20",
        "smiles": "CCCCCC/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-delta2, cis-delta4-decadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-delta2, cis-delta4-decadienoyl-CoA",
            "AraCyc: T2-C4-DECADIENYL-COA",
            "ChlamyCyc: T2-C4-DECADIENYL-COA",
            "CornCyc: T2-C4-DECADIENYL-COA",
            "EcoCyc: T2-C4-DECADIENYL-COA",
            "MetaCyc: T2-C4-DECADIENYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -274.95,
        "deltagerr": 2.38,
        "formula": "C31H46N7O17P3S",
        "id": "cpd28212",
        "inchikey": "FASAKYLWSRDQOH-IMVFQKDNSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 917.0,
        "name": "trans-delta2, cis-delta4-decadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.61;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06;1:41:-3.87",
        "smiles": "CCCCC/C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetcyclacis",
        "abstract_compound": null,
        "aliases": [
            "Name: tetcyclacis; tetcyclasis",
            "AraCyc: TETCYCLACIS",
            "MetaCyc: TETCYCLACIS",
            "PlantCyc: TETCYCLACIS",
            "SoyCyc: TETCYCLACIS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H12ClN5",
        "id": "cpd28213",
        "inchikey": "DPOWHSMECVNHAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.0,
        "name": "tetcyclacis",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-1.16;1:18:5.22",
        "smiles": "Clc1ccc(N2N=NC3C4CC(C5N=NC45)C32)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TETRA-H-BIOPTERIN",
        "abstract_compound": null,
        "aliases": [
            "Name: TETRA-H-BIOPTERIN",
            "AraCyc: TETRA-H-BIOPTERIN",
            "BrachyCyc: TETRA-H-BIOPTERIN",
            "ChlamyCyc: TETRA-H-BIOPTERIN",
            "CornCyc: TETRA-H-BIOPTERIN",
            "MetaCyc: TETRA-H-BIOPTERIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.57,
        "deltagerr": 2.61,
        "formula": "C9H15N5O3",
        "id": "cpd28214",
        "inchikey": "FNKQXYHWGSIFBK-NHTYNGABSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.0,
        "name": "TETRA-H-BIOPTERIN",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.62;1:11:19.86;1:14:7.82;1:15:15.37;1:16:13.53",
        "pkb": "1:10:-3.21;1:12:-9.77;1:13:0.82;1:15:-3.03;1:16:-3.42",
        "smiles": "CC(O)C(O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TETRADEHYDROACYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: TETRADEHYDROACYL-COA",
            "AraCyc: TETRADEHYDROACYL-COA",
            "ChlamyCyc: TETRADEHYDROACYL-COA",
            "CornCyc: TETRADEHYDROACYL-COA",
            "MetaCyc: TETRADEHYDROACYL-COA",
            "PlantCyc: TETRADEHYDROACYL-COA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H37N7O17P3RS",
        "id": "cpd28215",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TETRADEHYDROACYL-COA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "*C/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrothiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydrothiophene",
            "EcoCyc: TETRAHYDROTHIOPHENE",
            "MetaCyc: TETRAHYDROTHIOPHENE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 13.44,
        "deltagerr": 1.21,
        "formula": "C4H8S",
        "id": "cpd28216",
        "inchikey": "RAOIDOHSFRTOEL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.0,
        "name": "tetrahydrothiophene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C1CCSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrothiophene 1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: TMSO; tetrahydrothiophene 1-oxide; tetramethylene sulfoxide",
            "EcoCyc: TETRAHYDROTHIOPHENE-1-OXIDE",
            "MetaCyc: TETRAHYDROTHIOPHENE-1-OXIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8OS",
        "id": "cpd28217",
        "inchikey": "ISXOBTBCNRIIQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.0,
        "name": "tetrahydrothiophene 1-oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-8.04",
        "smiles": "O=S1CCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THF-GLU-N",
        "abstract_compound": null,
        "aliases": [
            "Name: THF-GLU-N",
            "AraCyc: THF-GLU-N",
            "BrachyCyc: THF-GLU-N",
            "ChlamyCyc: THF-GLU-N",
            "CornCyc: THF-GLU-N",
            "MetaCyc: THF-GLU-N"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21N7O5R",
        "id": "cpd28218",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "THF-GLU-N",
        "notes": [
            "GC"
        ],
        "pka": "1:20:17.62;1:24:15.90;1:26:7.82;1:31:2.68",
        "pkb": "1:20:-3.25;1:21:3.29;1:25:0.73;1:28:-2.02",
        "smiles": "*C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THIALYSINE",
        "abstract_compound": null,
        "aliases": [
            "Name: THIALYSINE",
            "EcoCyc: THIALYSINE",
            "MetaCyc: THIALYSINE"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 45.38,
        "deltagerr": 0.99,
        "formula": "C5H13N2O2S",
        "id": "cpd28219",
        "inchikey": "GHSJKUNUIHUPDF-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.0,
        "name": "THIALYSINE",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.52",
        "pkb": "1:6:9.82;1:7:9.03",
        "smiles": "[NH3+]CCSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-thiazol-2'-yl-indole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(thiazol-2-yl)indole; 3-thiazol-2'-yl-indole; camalexin",
            "AraCyc: THIAZOL-YL-INDOLE",
            "DF_Athaliana: THIAZOL-YL-INDOLE",
            "MetaCyc: THIAZOL-YL-INDOLE",
            "PlantCyc: THIAZOL-YL-INDOLE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.21,
        "deltagerr": 2.16,
        "formula": "C11H8N2S",
        "id": "cpd28220",
        "inchikey": "IYODIJVWGPRBGQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.0,
        "name": "3-thiazol-2'-yl-indole",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.90",
        "pkb": "1:12:2.39",
        "smiles": "c1ccc2c(-c3nccs3)c[nH]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-5-(carbamothioylamino)pentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-5-(carbamothioylamino)pentanoic acid; L-thiocitrulline; thiocitrulline",
            "MetaCyc: THIOCITRULLINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13N3O2S",
        "id": "cpd28221",
        "inchikey": "BKGWACHYAMTLAF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.0,
        "name": "(2S)-2-amino-5-(carbamothioylamino)pentanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:18.46;1:9:14.78;1:10:2.69",
        "pkb": "1:7:9.23",
        "smiles": "NC(=S)NCCCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thioformamide",
        "abstract_compound": null,
        "aliases": [
            "Name: thioformamide",
            "MetaCyc: THIOFORMAMIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3NS",
        "id": "cpd28222",
        "inchikey": "CYEBJEDOHLIWNP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 61.0,
        "name": "thioformamide",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.58",
        "pkb": "",
        "smiles": "NC=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THIOHYDROXIMATE-O-SULFATES",
        "abstract_compound": null,
        "aliases": [
            "Name: THIOHYDROXIMATE-O-SULFATES",
            "AraCyc: THIOHYDROXIMATE-O-SULFATES",
            "ChlamyCyc: THIOHYDROXIMATE-O-SULFATES",
            "MetaCyc: THIOHYDROXIMATE-O-SULFATES",
            "PlantCyc: THIOHYDROXIMATE-O-SULFATES",
            "SoyCyc: THIOHYDROXIMATE-O-SULFATES"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNO4RS2",
        "id": "cpd28223",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "THIOHYDROXIMATE-O-SULFATES",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-3.81;1:7:5.77",
        "pkb": "1:2:2.83",
        "smiles": "*/C([S-])=[NH+]\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiol-group",
        "abstract_compound": null,
        "aliases": [
            "Name: a thiol group; thiol; thiol-group",
            "AraCyc: THIOL-GROUP",
            "BrachyCyc: THIOL-GROUP",
            "ChlamyCyc: THIOL-GROUP",
            "CornCyc: THIOL-GROUP",
            "MetaCyc: THIOL-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHS",
        "id": "cpd28224",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 45.079,
        "name": "thiol-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "THR-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: THR-tRNAs",
            "AraCyc: THR-tRNAs",
            "BrachyCyc: THR-tRNAs",
            "ChlamyCyc: THR-tRNAs",
            "CornCyc: THR-tRNAs",
            "MetaCyc: THR-tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd28225",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "THR-tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:4:2.73;1:21:1.98;1:22:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butane, 2,3,4-trihydroxy-, (R*,S*)-",
        "abstract_compound": null,
        "aliases": [
            "Name: butane, 2,3,4-trihydroxy-, (R*,S*)-; threose",
            "BrachyCyc: THREOSE",
            "ChlamyCyc: THREOSE",
            "MetaCyc: THREOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.31,
        "deltagerr": 0.3,
        "formula": "C4H8O4",
        "id": "cpd28226",
        "inchikey": "YTBSYETUWUMLBZ-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.0,
        "name": "butane, 2,3,4-trihydroxy-, (R*,S*)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.70;1:7:12.45;1:8:14.08",
        "pkb": "1:5:-7.63;1:6:-2.98;1:7:-3.88;1:8:-3.55",
        "smiles": "O=C[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TNF-alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: TNF-alpha",
            "MetaCyc: TNF-alpha"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28227",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TNF-alpha",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxydopa quinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxydopa quinone; TOPAQUINONE; topaquinone",
            "EcoCyc: TOPAQUINONE",
            "MetaCyc: TOPAQUINONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7NO4R2",
        "id": "cpd28228",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "6-hydroxydopa quinone",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.62;1:14:5.42",
        "pkb": "1:10:7.28;1:11:-7.59;1:12:-9.50;1:14:-5.35",
        "smiles": "*[NH2+][C@@H](CC1=CC(=O)C([O-])=CC1=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-hexenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-hexenol; trans-2-hexenol",
            "AraCyc: TRANS-2-HEXENOL",
            "BrachyCyc: TRANS-2-HEXENOL",
            "CornCyc: TRANS-2-HEXENOL",
            "MetaCyc: TRANS-2-HEXENOL",
            "PlantCyc: TRANS-2-HEXENOL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.42,
        "deltagerr": 0.44,
        "formula": "C6H12O",
        "id": "cpd28229",
        "inchikey": "ZCHHRLHTBGRGOT-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.0,
        "name": "trans-2-hexenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.08",
        "pkb": "1:7:-2.33",
        "smiles": "CCC/C=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2,3-dehydroadipyl-coA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-didehydroadipyl-CoA; cis-2,3-didehydroadipyl-CoA; trans-2,3-dehydroadipyl-coA",
            "MetaCyc: TRANS-23-DEHYDROADIPYL-COA",
            "iAbaylyiv4: TRANS-23-DEHYDROADIPYL-COA"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -469.39,
        "deltagerr": 2.04,
        "formula": "C27H37N7O19P3S",
        "id": "cpd28230",
        "inchikey": "ZFXICKRXPZTFPB-KCQRSJHASA-I",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.0,
        "name": "trans-2,3-dehydroadipyl-coA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:4.16;1:42:0.92;1:44:5.95;1:45:0.83;1:47:3.22",
        "pkb": "1:31:4.96;1:32:-7.46;1:33:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "di-trans, poly-cis-undecaprenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans, poly-cis-undecaprenyl; di-trans, poly-cis-undecaprenyl group; di-trans,octa-cis-undecaprenyl; di-trans,octa-cis-undecaprenyl group; ditrans,octacis-undecaprenyl group",
            "AraCyc: TRANS-CIS-UNDECAPRENYL-GROUP",
            "BrachyCyc: TRANS-CIS-UNDECAPRENYL-GROUP",
            "ChlamyCyc: TRANS-CIS-UNDECAPRENYL-GROUP",
            "CornCyc: TRANS-CIS-UNDECAPRENYL-GROUP",
            "MetaCyc: TRANS-CIS-UNDECAPRENYL-GROUP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H90",
        "id": "cpd28231",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 751.316,
        "name": "di-trans, poly-cis-undecaprenyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRANS-D2-ENOYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: TRANS-D2-ENOYL-COA",
            "AraCyc: TRANS-D2-ENOYL-COA",
            "BrachyCyc: TRANS-D2-ENOYL-COA",
            "ChlamyCyc: TRANS-D2-ENOYL-COA",
            "CornCyc: TRANS-D2-ENOYL-COA",
            "MetaCyc: Long-Chain-Trans-23-Dehydroacyl-CoA; Short-Chain-Trans-23-Dehydroacyl-CoA; TRANS-D2-ENOYL-COA; medium-Chain-Trans-23-Dehydroacyl-CoA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N7O17P3RS",
        "id": "cpd28232",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TRANS-D2-ENOYL-COA",
        "notes": [
            "GC"
        ],
        "pka": "1:35:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "*C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRANS-POLYISOPRENYL-PP",
        "abstract_compound": null,
        "aliases": [
            "Name: TRANS-POLYISOPRENYL-PP",
            "AraCyc: TRANS-POLYISOPRENYL-PP",
            "ChlamyCyc: TRANS-POLYISOPRENYL-PP",
            "MetaCyc: TRANS-POLYISOPRENYL-PP",
            "PlantCyc: TRANS-POLYISOPRENYL-PP",
            "PoplarCyc: TRANS-POLYISOPRENYL-PP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28233",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TRANS-POLYISOPRENYL-PP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRI-N-ACETYL-BETA-D-GLUCOSAMINYL",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: TRI-N-ACETYL-BETA-D-GLUCOSAMINYL",
            "MaizeCyc: TRI-N-ACETYL-BETA-D-GLUCOSAMINYL",
            "MetaCyc: TRI-N-ACETYL-BETA-D-GLUCOSAMINYL",
            "RiceCyc: TRI-N-ACETYL-BETA-D-GLUCOSAMINYL",
            "SorghumCyc: TRI-N-ACETYL-BETA-D-GLUCOSAMINYL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H83N4O36R",
        "id": "cpd28234",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TRI-N-ACETYL-BETA-D-GLUCOSAMINYL",
        "notes": [
            "GC"
        ],
        "pka": "1:51:11.23;1:52:11.64;1:53:12.52;1:54:11.95;1:69:14.19;1:74:12.85;1:75:13.27;1:76:12.23",
        "pkb": "1:69:-3.65;1:74:-3.69;1:75:-3.69;1:76:-3.95",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trichlorofluoroethene",
        "abstract_compound": null,
        "aliases": [
            "Name: trichlorofluoroethene",
            "MetaCyc: TRICHLOROFLUOROETHENE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2Cl3F",
        "id": "cpd28235",
        "inchikey": "LFMIQNJMJJKICW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0,
        "name": "trichlorofluoroethene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "FC(Cl)=C(Cl)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-trifluoromethyl-L-homocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-trifluoromethyl-L-homocysteine; trifluoromethionine",
            "CornCyc: TRIFLUOROMETHIONINE",
            "MetaCyc: TRIFLUOROMETHIONINE",
            "PlantCyc: TRIFLUOROMETHIONINE",
            "SoyCyc: TRIFLUOROMETHIONINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8F3NO2S",
        "id": "cpd28236",
        "inchikey": "YLJLTSVBCXYTQK-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.0,
        "name": "S-trifluoromethyl-L-homocysteine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:1.59",
        "pkb": "1:9:9.50",
        "smiles": "[NH3+][C@@H](CCSC(F)(F)F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRIPEPTIDES",
        "abstract_compound": null,
        "aliases": [
            "Name: TRIPEPTIDES",
            "AraCyc: TRIPEPTIDES",
            "CornCyc: TRIPEPTIDES",
            "EcoCyc: TRIPEPTIDES",
            "MetaCyc: TRIPEPTIDES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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            "EcoCyc: TRIS-HYDROCHLORIDE",
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        "name": "ThiI-L-cysteine",
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            "AraCyc: ThiI-S-sulfanylcysteine",
            "CornCyc: ThiI-S-sulfanylcysteine",
            "EcoCyc: ThiI-S-sulfanylcysteine",
            "MetaCyc: ThiI-S-sulfanylcysteine",
            "PoplarCyc: ThiI-S-sulfanylcysteine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NOR2S2",
        "id": "cpd28256",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ThiI-S-sulfanylcysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.17;1:6:9.46",
        "pkb": "1:4:7.22;1:5:-7.61",
        "smiles": "*[NH2+][C@@H](CSS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ThiS-ThiF-disulfides",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: ThiS-ThiF-disulfides",
            "EcoCyc: ThiS-ThiF-disulfides",
            "MaizeCyc: ThiS-ThiF-disulfides",
            "MetaCyc: ThiS-ThiF-disulfides",
            "PoplarCyc: ThiS-ThiF-disulfides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28257",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ThiS-ThiF-disulfides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ThiS-ThiI-disulfides",
        "abstract_compound": null,
        "aliases": [
            "BrachyCyc: ThiS-ThiI-disulfides",
            "EcoCyc: ThiS-ThiI-disulfides",
            "MaizeCyc: ThiS-ThiI-disulfides",
            "MetaCyc: ThiS-ThiI-disulfides",
            "PoplarCyc: ThiS-ThiI-disulfides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28258",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ThiS-ThiI-disulfides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiocarboxyadenylated-ThiS-Proteins",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiocarboxyadenylated-ThiS-Proteins; Thiocarboxylated-CysO; Thiocarboxylated-TtuB; Thiocarboxylated-URM1; [CysO sulfur-carrier protein]-Gly-NH-CH2-C(O)SH",
            "EcoCyc: Thiocarboxyadenylated-ThiS-Proteins",
            "KEGG: C20728",
            "MetaCyc: Thiocarboxyadenylated-ThiS-Proteins; Thiocarboxylated-CysO; Thiocarboxylated-TtuB; Thiocarboxylated-URM1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7N2O2RS",
        "id": "cpd28259",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thiocarboxyadenylated-ThiS-Proteins",
        "notes": [
            "GC"
        ],
        "pka": "1:1:0.51;1:5:15.03",
        "pkb": "1:8:-4.20;1:9:7.40",
        "smiles": "*[NH2+]CC(=O)NCC(=O)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiocarboxylated-MPT-synthases",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiocarboxylated-MPT-synthases",
            "AraCyc: Thiocarboxylated-MPT-synthases",
            "ChlamyCyc: Thiocarboxylated-MPT-synthases",
            "CornCyc: Thiocarboxylated-MPT-synthases",
            "EcoCyc: Thiocarboxylated-MPT-synthases",
            "MetaCyc: Thiocarboxylated-MPT-synthases"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7N2O2RS",
        "id": "cpd28260",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thiocarboxylated-MPT-synthases",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.01;1:10:0.51",
        "pkb": "1:3:7.36;1:4:-4.20",
        "smiles": "*[NH2+]CC(=O)NCC(=O)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thioglucosides",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioglucosides",
            "AraCyc: Thioglucosides",
            "MetaCyc: Thioglucosides",
            "SoyCyc: Thioglucosides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O5RS",
        "id": "cpd28261",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thioglucosides",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.07;1:8:13.40;1:9:14.46;1:10:12.51",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.66;1:10:-3.72;1:11:-4.28",
        "smiles": "*S[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiols",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiols",
            "AraCyc: Thiols",
            "BrachyCyc: Thiols",
            "ChlamyCyc: Thiols",
            "CornCyc: Thiols",
            "MetaCyc: Thiols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HRS",
        "id": "cpd28262",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thiols",
        "notes": [
            "GC"
        ],
        "pka": "1:1:10.39",
        "pkb": "",
        "smiles": "*S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiopurine-Methylethers",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiopurine-Methylethers",
            "BrachyCyc: Thiopurine-Methylethers",
            "MaizeCyc: Thiopurine-Methylethers",
            "MetaCyc: Thiopurine-Methylethers",
            "RiceCyc: Thiopurine-Methylethers",
            "SorghumCyc: Thiopurine-Methylethers"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.61,
        "deltagerr": 1.37,
        "formula": "C6H6N4S",
        "id": "cpd28263",
        "inchikey": "UIJIQXGRFSPYQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thiopurine-Methylethers",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.98",
        "pkb": "1:8:2.39;1:9:-7.78;1:10:0.84",
        "smiles": "CSc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiopurines",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiopurines",
            "BrachyCyc: Thiopurines",
            "MaizeCyc: Thiopurines",
            "MetaCyc: Thiopurines",
            "RiceCyc: Thiopurines",
            "SorghumCyc: Thiopurines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.07,
        "deltagerr": 2.78,
        "formula": "C5H4N4S",
        "id": "cpd28264",
        "inchikey": "GLVAUDGFNGKCSF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thiopurines",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.71;1:10:7.51",
        "pkb": "1:7:2.19;1:8:-8.67;1:9:-0.34",
        "smiles": "Sc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thrombins",
        "abstract_compound": null,
        "aliases": [
            "Name: Thrombins",
            "MetaCyc: Thrombins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28265",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thrombins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin-3-5-diiodotyrosines",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin-3-5-diiodotyrosines",
            "AraCyc: Thyroglobulin-3-5-diiodotyrosines",
            "CornCyc: Thyroglobulin-3-5-diiodotyrosines",
            "MetaCyc: Thyroglobulin-3-5-diiodotyrosines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8I2NO2R2",
        "id": "cpd28266",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thyroglobulin-3-5-diiodotyrosines",
        "notes": [
            "GC"
        ],
        "pka": "1:14:7.51",
        "pkb": "1:12:6.90;1:13:-7.60;1:14:-6.97",
        "smiles": "*[NH2+][C@@H](Cc1cc(I)c(O)c(I)c1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin-3-iodotyrosines",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin-3-iodotyrosines",
            "AraCyc: Thyroglobulin-3-iodotyrosines",
            "CornCyc: Thyroglobulin-3-iodotyrosines",
            "MetaCyc: Thyroglobulin-3-iodotyrosines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9INO2R2",
        "id": "cpd28267",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thyroglobulin-3-iodotyrosines",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.40",
        "pkb": "1:11:7.16;1:12:-7.60;1:13:-6.46",
        "smiles": "*[NH2+][C@@H](Cc1ccc(O)c(I)c1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin-L-thyroxines",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin-L-thyroxines",
            "AraCyc: Thyroglobulin-L-thyroxines",
            "CornCyc: Thyroglobulin-L-thyroxines",
            "MetaCyc: Thyroglobulin-L-thyroxines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10I4NO3R2",
        "id": "cpd28268",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thyroglobulin-L-thyroxines",
        "notes": [
            "GC"
        ],
        "pka": "1:22:7.61",
        "pkb": "1:20:6.97;1:21:-7.60;1:22:-6.92;1:23:-3.80",
        "smiles": "*[NH2+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin-L-tyrosines",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin-L-tyrosines",
            "AraCyc: Thyroglobulin-L-tyrosines",
            "CornCyc: Thyroglobulin-L-tyrosines",
            "MetaCyc: Thyroglobulin-L-tyrosines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10NO2R2",
        "id": "cpd28269",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thyroglobulin-L-tyrosines",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.51",
        "pkb": "1:10:7.21;1:11:-7.60;1:12:-5.96",
        "smiles": "*[NH2+][C@@H](Cc1ccc(O)cc1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin-aminoacrylates",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-17449; Thyroglobulin-aminoacrylates; a [LarE]-dehydroalanine",
            "AraCyc: Thyroglobulin-aminoacrylates",
            "CornCyc: Thyroglobulin-aminoacrylates",
            "MetaCyc: CPD-17449; CPD-20512; Thyroglobulin-aminoacrylates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H3NOR2",
        "id": "cpd28270",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thyroglobulin-aminoacrylates",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:4.56",
        "smiles": "*NC(=C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thyroglobulin-triiodothyronines",
        "abstract_compound": null,
        "aliases": [
            "Name: Thyroglobulin-triiodothyronines",
            "AraCyc: Thyroglobulin-triiodothyronines",
            "CornCyc: Thyroglobulin-triiodothyronines",
            "MetaCyc: Thyroglobulin-triiodothyronines"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H11I3NO3R2",
        "id": "cpd28271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thyroglobulin-triiodothyronines",
        "notes": [
            "GC"
        ],
        "pka": "1:21:8.56",
        "pkb": "1:19:7.14;1:20:-7.60;1:21:-6.41;1:22:-3.79",
        "smiles": "*[NH2+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trans-3-enoyl-CoAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Trans-3-enoyl-CoAs",
            "AraCyc: Trans-3-enoyl-CoAs",
            "BrachyCyc: Trans-3-enoyl-CoAs",
            "ChlamyCyc: Trans-3-enoyl-CoAs",
            "CornCyc: Trans-3-enoyl-CoAs",
            "MetaCyc: Trans-3-enoyl-CoAs"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H35N7O17P3RS",
        "id": "cpd28272",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trans-3-enoyl-CoAs",
        "notes": [
            "GC"
        ],
        "pka": "1:35:12.61;1:38:0.92;1:40:5.94;1:41:0.83;1:43:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "*/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trans-D2-decenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Trans-D2-decenoyl-ACPs; a (2E)-dec-2-enoyl-[acp]; a trans-delta2-decenoyl-[acp]",
            "AraCyc: Trans-D2-decenoyl-ACPs",
            "BiGG: tdec2eACP",
            "BrachyCyc: Trans-D2-decenoyl-ACPs",
            "ChlamyCyc: Trans-D2-decenoyl-ACPs",
            "MetaCyc: Trans-D2-decenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H38N2O8PRS",
        "id": "cpd28273",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trans-D2-decenoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.87;1:25:15.31;1:27:12.69;1:32:18.58;1:39:1.87",
        "pkb": "1:26:-2.01;1:27:-3.81;1:35:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trans-D2-hexacos-2-enoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Trans-D2-hexacos-2-enoyl-ACPs; a trans-hexacos-2-enoyl-[acp]",
            "MetaCyc: Trans-D2-hexacos-2-enoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H74N3O9PR2S",
        "id": "cpd28274",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trans-D2-hexacos-2-enoyl-ACPs",
        "notes": [
            "GC"
        ],
        "pka": "1:40:15.87;1:41:15.31;1:43:12.69;1:48:18.58;1:55:1.87",
        "pkb": "1:42:-2.01;1:43:-3.81;1:51:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trans-D3-cis-D5-dodecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
            "Name: Trans-D3-cis-D5-dodecenoyl-ACPs; a (3E,5Z)-dodeca-3,5-dienoyl-[acp]; a trans-delta3-cis-delta5-dodecenoyl-[acp]",
            "AraCyc: Trans-D3-cis-D5-dodecenoyl-ACPs",
            "BiGG: t3c5ddeceACP",
            "CornCyc: Trans-D3-cis-D5-dodecenoyl-ACPs",
            "EcoCyc: Trans-D3-cis-D5-dodecenoyl-ACPs",
            "MetaCyc: Trans-D3-cis-D5-dodecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H39N2O8PRS",
        "id": "cpd28275",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trans-D3-cis-D5-dodecenoyl-ACPs",
        "notes": [
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        "pka": "1:26:15.86;1:27:15.31;1:29:12.69;1:34:18.58;1:41:1.87",
        "pkb": "1:28:-2.01;1:29:-3.81;1:37:7.42",
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        "source": "Primary Database"
    },
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        "abbreviation": "Trans-D3-cis-D7-tetradecenoyl-ACPs",
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        "aliases": [
            "Name: Trans-D3-cis-D7-tetradecenoyl-ACPs; a trans-delta3-cis-delta7-tetradecenoyl-[acp]",
            "AraCyc: Trans-D3-cis-D7-tetradecenoyl-ACPs",
            "BiGG: t3c7mrseACP",
            "CornCyc: Trans-D3-cis-D7-tetradecenoyl-ACPs",
            "EcoCyc: Trans-D3-cis-D7-tetradecenoyl-ACPs",
            "MetaCyc: Trans-D3-cis-D7-tetradecenoyl-ACPs"
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        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trans-D3-cis-D7-tetradecenoyl-ACPs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Trans-D3-cis-D9-hexadecenoyl-ACPs",
        "abstract_compound": null,
        "aliases": [
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            "BiGG: t3c9palmeACP",
            "CornCyc: Trans-D3-cis-D9-hexadecenoyl-ACPs",
            "EcoCyc: Trans-D3-cis-D9-hexadecenoyl-ACPs",
            "MetaCyc: Trans-D3-cis-D9-hexadecenoyl-ACPs"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46N2O8PRS",
        "id": "cpd28277",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trans-D3-cis-D9-hexadecenoyl-ACPs",
        "notes": [
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        "pka": "1:30:15.87;1:31:15.31;1:33:12.69;1:38:18.58;1:45:1.87",
        "pkb": "1:32:-2.01;1:33:-3.81;1:41:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Triacylglycerols",
        "abstract_compound": null,
        "aliases": [
            "Name: Triacylglycerols",
            "AraCyc: Triacylglycerols",
            "BrachyCyc: Triacylglycerols",
            "ChlamyCyc: Triacylglycerols",
            "CornCyc: Triacylglycerols",
            "MetaCyc: Triacylglycerols"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5O6R3",
        "id": "cpd28278",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Triacylglycerols",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "1:7:-4.78;1:8:-5.74;1:9:-5.26",
        "smiles": "*C(=O)OCC(COC(*)=O)OC(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Trinucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: Trinucleotides",
            "MetaCyc: Trinucleotides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28279",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trinucleotides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tropomyocins",
        "abstract_compound": null,
        "aliases": [
            "Name: Tropomyocins",
            "MetaCyc: Tropomyocins"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28280",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tropomyocins",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Truncated-Limit-Dextrins",
        "abstract_compound": null,
        "aliases": [
            "Name: Truncated-Limit-Dextrins",
            "AraCyc: Truncated-Limit-Dextrins",
            "BrachyCyc: Truncated-Limit-Dextrins",
            "CornCyc: Truncated-Limit-Dextrins",
            "MaizeCyc: Truncated-Limit-Dextrins",
            "MetaCyc: Truncated-Limit-Dextrins"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 18.15,
        "formula": "C72H122O61",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Truncated-Limit-Dextrins",
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        "pka": "1:102:12.39;1:103:12.18;1:104:12.61;1:106:12.86;1:107:13.22;1:108:11.94;1:109:11.64;1:110:11.13",
        "pkb": "1:102:-3.95;1:103:-3.95;1:104:-3.95;1:106:-3.95;1:107:-3.95;1:108:-3.95;1:109:-3.95;1:110:-4.39",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
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    {
        "abbreviation": "Tubulin-L-Lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Tubulin-L-Lysine",
            "MetaCyc: Tubulin-L-Lysine"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tubulin-L-Lysine",
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        "pkb": "1:7:10.17;1:8:7.63;1:9:-7.60",
        "smiles": "*[NH2+][C@@H](CCCC[NH3+])C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tubulin-acetyl-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD3O-0; Histone-Acetyl-Lysine; Tubulin-acetyl-L-lysine",
            "MetaCyc: CPD3O-0; Histone-Acetyl-Lysine; Tubulin-acetyl-L-lysine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tubulin-acetyl-L-lysine",
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        "pkb": "1:9:7.63;1:11:-7.60;1:12:-1.42",
        "smiles": "*[NH2+][C@@H](CCCCNC(C)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tubulins",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-with-C-terminal-L-glutamate; Tubulins",
            "MetaCyc: Protein-with-C-terminal-L-glutamate; Tubulins"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N2O5R2",
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        "mass": 10000000.0,
        "name": "Tubulins",
        "notes": [
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        "pkb": "1:5:9.76;1:6:-2.30",
        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "TusE-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: TusE-L-cysteine",
            "AraCyc: TusE-L-cysteine",
            "CornCyc: TusE-L-cysteine",
            "EcoCyc: TusE-L-cysteine",
            "MetaCyc: TusE-L-cysteine"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NOR2S",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TusE-L-cysteine",
        "notes": [
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        "pka": "1:3:19.29;1:6:10.00",
        "pkb": "1:4:7.20;1:5:-7.61",
        "smiles": "*[NH2+][C@@H](CS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TusE-S-sulfanylcysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: TusE-S-sulfanylcysteine",
            "AraCyc: TusE-S-sulfanylcysteine",
            "CornCyc: TusE-S-sulfanylcysteine",
            "EcoCyc: TusE-S-sulfanylcysteine",
            "MetaCyc: TusE-S-sulfanylcysteine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NOR2S2",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TusE-S-sulfanylcysteine",
        "notes": [
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        "pka": "1:3:19.17;1:6:9.46",
        "pkb": "1:4:7.22;1:5:-7.61",
        "smiles": "*[NH2+][C@@H](CSS)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Type-1-transmemberane-domains",
        "abstract_compound": null,
        "aliases": [
            "Name: Type-1-transmemberane-domains",
            "AraCyc: Type-1-transmemberane-domains",
            "CornCyc: Type-1-transmemberane-domains",
            "MetaCyc: Type-1-transmemberane-domains",
            "PoplarCyc: Type-1-transmemberane-domains",
            "SoyCyc: Type-1-transmemberane-domains"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28287",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Type-1-transmemberane-domains",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tyrosinated-Tubulins",
        "abstract_compound": null,
        "aliases": [
            "Name: Tyrosinated-Tubulins",
            "MetaCyc: Tyrosinated-Tubulins"
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        "charge": -1,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tyrosinated-Tubulins",
        "notes": [
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        "pka": "1:1:11.84;1:13:3.35;1:16:13.33;1:26:9.78;1:28:2.59",
        "pkb": "1:5:9.17;1:6:-2.27;1:26:-5.96",
        "smiles": "*[NH2+][C@@H](*)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tyrosine-3-monooxygenases",
        "abstract_compound": null,
        "aliases": [
            "Name: Tyrosine-3-monooxygenases",
            "MetaCyc: Tyrosine-3-monooxygenases"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tyrosine-3-monooxygenases",
        "notes": null,
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        "source": "Primary Database"
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    {
        "abbreviation": "ubiquinone-2",
        "abstract_compound": null,
        "aliases": [
            "Name: ubiquinone-2",
            "EcoCyc: UBIQUINONE-2",
            "MetaCyc: UBIQUINONE-2",
            "PlantCyc: UBIQUINONE-2"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 180.52,
        "deltagerr": 2.68,
        "formula": "C19H26O4",
        "id": "cpd28290",
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        "linked_compound": null,
        "mass": 318.0,
        "name": "ubiquinone-2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "",
        "pkb": "1:22:-4.72;1:23:-6.07",
        "smiles": "COC1=C(OC)C(=O)C(C/C=C(\\C)CCC=C(C)C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UBIQUITINN-CALMODULIN",
        "abstract_compound": null,
        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": null,
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        "mass": 10000000.0,
        "name": "UBIQUITINN-CALMODULIN",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-D-xylulose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-xylulose; UDP-xylulose",
            "MetaCyc: UDP-D-XYLULOSE"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -522.84,
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        "formula": "C14H20N2O16P2",
        "id": "cpd28292",
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        "linked_compound": null,
        "mass": 536.0,
        "name": "UDP-D-xylulose",
        "notes": [
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            "EQU"
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        "pka": "1:15:9.70;1:17:14.53;1:19:14.04;1:21:12.09;1:22:13.58;1:23:12.73;1:26:1.86;1:28:3.27",
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        "smiles": "O=C(CO)[C@H](O)[C@@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
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    {
        "abbreviation": "UDP-GLUCOSE",
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        "aliases": [
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            "AraCyc: UDP-GLUCOSE",
            "BrachyCyc: UDP-GLUCOSE",
            "ChlamyCyc: UDP-GLUCOSE",
            "CornCyc: UDP-GLUCOSE",
            "MetaCyc: UDP-GLUCOSE"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -538.39,
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        "mass": 566.0,
        "name": "UDP-GLUCOSE",
        "notes": [
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        "pka": "1:16:9.70;1:20:13.26;1:21:14.05;1:22:14.82;1:23:12.66;1:24:12.07;1:26:3.18;1:28:1.73",
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        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-L-ARABINOSE",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: UDP-L-ARABINOSE",
            "BrachyCyc: UDP-L-ARABINOSE",
            "ChlamyCyc: UDP-L-ARABINOSE",
            "CornCyc: UDP-L-ARABINOSE",
            "MetaCyc: UDP-L-ARABINOSE"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -724.33,
        "deltagerr": 2.97,
        "formula": "C14H20N2O16P2",
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        "linked_compound": null,
        "mass": 536.0,
        "name": "UDP-L-ARABINOSE",
        "notes": [
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        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
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            "ChlamyCyc: UDP-sugar",
            "CornCyc: UDP-sugar",
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        "id": "cpd28296",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "UDP-sugar",
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        "pka": "1:10:9.70;1:13:14.07;1:14:12.62;1:17:3.72;1:20:2.10",
        "pkb": "1:12:-5.40;1:13:-3.66;1:14:-3.79;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
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        "abbreviation": "UNKNOWN",
        "abstract_compound": null,
        "aliases": [
            "Name: UNKNOWN",
            "EcoCyc: UNKNOWN",
            "MetaCyc: UNKNOWN",
            "PlantCyc: UNKNOWN",
            "RiceCyc: UNKNOWN",
            "SorghumCyc: UNKNOWN"
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        "deltag": 10000000.0,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "URIDYLYL-PROTEIN-PII",
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        "aliases": [
            "Name: URIDYLYL-PROTEIN-PII",
            "EcoCyc: URIDYLYL-PROTEIN-PII",
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        "mass": 10000000.0,
        "name": "URIDYLYL-PROTEIN-PII",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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            "MetaCyc: UV-Light"
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        "source": "Primary Database"
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            "Name: Ubiquinols",
            "AraCyc: Ubiquinols",
            "BrachyCyc: Ubiquinols",
            "ChlamyCyc: Ubiquinols",
            "CornCyc: Ubiquinols",
            "MetaCyc: Ubiquinols"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H19O4R",
        "id": "cpd28300",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ubiquinols",
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        "pkb": "1:15:-4.78;1:16:-4.83;1:17:-5.39;1:18:-4.66",
        "smiles": "*C/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O",
        "source": "Primary Database"
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            "AraCyc: Ubiquinones",
            "BrachyCyc: Ubiquinones",
            "ChlamyCyc: Ubiquinones",
            "CornCyc: Ubiquinones",
            "MetaCyc: Ubiquinones"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17O4R",
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        "linked_compound": null,
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        "name": "Ubiquinones",
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        "pka": "",
        "pkb": "1:17:-4.72;1:18:-6.07",
        "smiles": "*C/C(C)=C/CC1=C(C)C(=O)C(OC)=C(OC)C1=O",
        "source": "Primary Database"
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        "abbreviation": "Ubiquitin-C-terminal-thioesters",
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            "BrachyCyc: Ubiquitin-C-terminal-thioesters",
            "ChlamyCyc: Ubiquitin-C-terminal-thioesters",
            "CornCyc: Ubiquitin-C-terminal-thioesters",
            "MetaCyc: Ubiquitin-C-terminal-thioesters"
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        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ubiquitin-C-terminal-thioesters",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "Ubiquitins",
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        "aliases": [
            "AraCyc: Ubiquitins",
            "BrachyCyc: Ubiquitins",
            "ChlamyCyc: Ubiquitins",
            "CornCyc: Ubiquitins",
            "MetaCyc: Ubiquitins"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28303",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ubiquitins",
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        "pka": "",
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        "source": "Primary Database"
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        "aliases": [
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            "MetaCyc: Unspecified-Degradation-Products"
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        "linked_compound": null,
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        "name": "Unspecified-Degradation-Products",
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        "source": "Primary Database"
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        "abbreviation": "Unstable-RecA-Filament-DNA-Complex",
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        "formula": null,
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        "linked_compound": null,
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        "name": "Unstable-RecA-Filament-DNA-Complex",
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        "source": "Primary Database"
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        "abbreviation": "Unstaurated-Sugars",
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        "comprised_of": null,
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        "formula": null,
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            "AraCyc: Unsulfurated-Sulfur-Acceptors",
            "BrachyCyc: Unsulfurated-Sulfur-Acceptors",
            "ChlamyCyc: Unsulfurated-Sulfur-Acceptors",
            "CornCyc: Unsulfurated-Sulfur-Acceptors",
            "MetaCyc: Unsulfurated-Sulfur-Acceptors"
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        "formula": "HR",
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        "name": "Unsulfurated-Sulfur-Acceptors",
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        "pka": "",
        "pkb": "",
        "smiles": "[*H]",
        "source": "Primary Database"
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        "abbreviation": "Uracil16-in-tRNAs",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Uracil16-in-tRNAs",
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        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
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        "abbreviation": "Uracil17-in-tRNAs",
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        "name": "Uracil17-in-tRNAs",
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        "abbreviation": "Uracil20-in-tRNAs",
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        "name": "Uracil20-in-tRNAs",
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        "abbreviation": "Uracil20a-in-tRNAs",
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        "aliases": [
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            "MetaCyc: Uracil20a-in-tRNAs"
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        "name": "Uracil20a-in-tRNAs",
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        "abbreviation": "Uracil20b-in-tRNAs",
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        "linked_compound": null,
        "mass": 10000000.0,
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        "abbreviation": "Uracil47-in-tRNAs",
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        "mass": 10000000.0,
        "name": "Uracil47-in-tRNAs",
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        "abbreviation": "Uridine2479-in-23S-rRNA",
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        "name": "Uridine2479-in-23S-rRNA",
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        "abbreviation": "Uridine31-in-tRNA",
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        "formula": "C9H10N2O12P2R2",
        "id": "cpd28316",
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        "mass": 10000000.0,
        "name": "Uridine32-in-tRNA",
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        "abbreviation": "Uridine44-in-tRNA-Ser",
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        "mass": 10000000.0,
        "name": "Uridine44-in-tRNA-Ser",
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        "source": "Primary Database"
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        "abbreviation": "VAL-tRNAs",
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        "aliases": [
            "Name: VAL-tRNAs",
            "AraCyc: VAL-tRNAs",
            "BrachyCyc: VAL-tRNAs",
            "ChlamyCyc: VAL-tRNAs",
            "CornCyc: VAL-tRNAs",
            "MetaCyc: VAL-tRNAs"
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        "deltagerr": 10000000.0,
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        "source": "Primary Database"
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        "abbreviation": "VC0771-MONOMER",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "name": "VC0771-MONOMER",
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        "source": "Primary Database"
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        "abbreviation": "VERY-LONG-CHAIN-FATTY-ACYL-COA",
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            "BrachyCyc: VERY-LONG-CHAIN-FATTY-ACYL-COA",
            "CornCyc: VERY-LONG-CHAIN-FATTY-ACYL-COA",
            "MaizeCyc: VERY-LONG-CHAIN-FATTY-ACYL-COA",
            "MetaCyc: VERY-LONG-CHAIN-FATTY-ACYL-COA"
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            "EQ",
            "EQU"
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        "abbreviation": "Very-Long-Chain-3-Hydroxyacyl-CoAs",
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            "AraCyc: Very-Long-Chain-3-Hydroxyacyl-CoAs",
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        "abbreviation": "Very-Long-Chain-Alcohols",
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        "aliases": [
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            "AraCyc: Very-Long-Chain-Alcohols",
            "CornCyc: Very-Long-Chain-Alcohols",
            "MaizeCyc: Very-Long-Chain-Alcohols",
            "MetaCyc: Very-Long-Chain-Alcohols",
            "PlantCyc: Very-Long-Chain-Alcohols"
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        "source": "Primary Database"
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            "CornCyc: Very-Long-Chain-Aldehydes",
            "MaizeCyc: Very-Long-Chain-Aldehydes",
            "MetaCyc: Very-Long-Chain-Aldehydes",
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        "smiles": "*CCCCCCCCCCCCCCCCCCCCCCC=O",
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        "abbreviation": "Very-Long-Chain-Trans-23-Dehydroacyl-CoA",
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        "mass": 10000000.0,
        "name": "Very-Long-Chain-Trans-23-Dehydroacyl-CoA",
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        "abbreviation": "Very-Long-Chain-oxoacyl-CoAs",
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        "aliases": [
            "Name: Very-Long-Chain-oxoacyl-CoAs",
            "AraCyc: Very-Long-Chain-oxoacyl-CoAs",
            "CornCyc: Very-Long-Chain-oxoacyl-CoAs",
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        "abbreviation": "Very-long-Chain-234-Saturated-acyl-CoAs",
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        "aliases": [
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Very-long-Chain-234-Saturated-acyl-CoAs",
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        "abbreviation": "VibB",
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            "MaizeCyc: VibB",
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        "mass": 10000000.0,
        "name": "VibB",
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        "pka": "1:3:19.16;1:8:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:8:-2.78",
        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
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        "abbreviation": "VibF",
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        "aliases": [
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        "source": "Primary Database"
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        "source": "Primary Database"
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            "MetaCyc: W+6"
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        "notes": [
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        "abbreviation": "Wax-Esters",
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28375",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "apo-Transcarboxylases",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apo-malonate-decarboxylases",
        "abstract_compound": null,
        "aliases": [
            "Name: apo-malonate-decarboxylases",
            "MetaCyc: apo-malonate-decarboxylases"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6NO2R2",
        "id": "cpd28376",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "apo-malonate-decarboxylases",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.16;1:8:15.04",
        "pkb": "1:4:6.94;1:5:-7.62;1:8:-2.78",
        "smiles": "*[NH2+][C@@H](CO)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-D-mannosyl-R",
        "abstract_compound": null,
        "aliases": [
            "Name: b-D-mannosyl-R",
            "BrachyCyc: b-D-mannosyl-R",
            "MaizeCyc: b-D-mannosyl-R",
            "MetaCyc: b-D-mannosyl-R",
            "RiceCyc: b-D-mannosyl-R",
            "SorghumCyc: b-D-mannosyl-R"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6R",
        "id": "cpd28377",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-D-mannosyl-R",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.03;1:8:13.22;1:9:14.42;1:10:12.25",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.92;1:11:-4.06;1:12:-4.86",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a 3-hydroxy cis delta5-dodecenoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (3R)-hydroxy-cis delta5-dodecenoyl-[acp]; a (3R,5Z)-3-hydroxydodec-5-enoyl-[acp]; a 3-hydroxy cis delta5-dodecenoyl-[acp]; a beta-hydroxy cis delta5-dodecenoyl-[acp]; a beta-hydroxy-cis delta5-dodecenoyl-[acp]; b-Hydroxy-cis-D5-dodecenoyl-ACPs",
            "AraCyc: b-Hydroxy-cis-D5-dodecenoyl-ACPs",
            "BiGG: 3hcddec5eACP",
            "CornCyc: b-Hydroxy-cis-D5-dodecenoyl-ACPs",
            "EcoCyc: b-Hydroxy-cis-D5-dodecenoyl-ACPs",
            "MetaCyc: b-Hydroxy-cis-D5-dodecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H42N2O9PRS",
        "id": "cpd28378",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a 3-hydroxy cis delta5-dodecenoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.81;1:27:15.92;1:28:15.42;1:30:12.68;1:42:1.87",
        "pkb": "1:14:-2.80;1:29:-2.01;1:30:-3.81;1:38:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a 3-oxo-cis-delta5-dodecenoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (5Z)-3-oxododec-5-enoyl-[acp]; a 3-oxo-cis-delta5-dodecenoyl-[acp]; a beta-keto-cis-delta5-dodecenoyl-[acp]; b-Keto-cis-D5-dodecenoyl-ACPs",
            "AraCyc: b-Keto-cis-D5-dodecenoyl-ACPs",
            "BiGG: 3ocddec5eACP",
            "BrachyCyc: b-Keto-cis-D5-dodecenoyl-ACPs",
            "CornCyc: b-Keto-cis-D5-dodecenoyl-ACPs",
            "MetaCyc: b-Keto-cis-D5-dodecenoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H41N2O9PRS",
        "id": "cpd28379",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a 3-oxo-cis-delta5-dodecenoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.32;1:10:10.96;1:27:15.81;1:28:15.27;1:30:12.69;1:42:1.87",
        "pkb": "1:29:-2.01;1:30:-3.81;1:38:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Acetylgalactosaminides",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Acetylgalactosaminides",
            "MetaCyc: beta-Acetylgalactosaminides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14NO6R",
        "id": "cpd28380",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-Acetylgalactosaminides",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.79;1:10:14.87;1:12:12.93;1:13:14.20",
        "pkb": "1:10:-2.98;1:11:-1.57;1:12:-3.63;1:13:-3.52;1:14:-4.16;1:15:-4.97",
        "smiles": "*O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "big-endothelin",
        "abstract_compound": null,
        "aliases": [
            "Name: big-endothelin",
            "AraCyc: big-endothelin",
            "CornCyc: big-endothelin",
            "MetaCyc: big-endothelin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28381",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "big-endothelin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carbo-me-ur-34-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: carbo-me-ur-34-tRNA",
            "MetaCyc: carbo-me-ur-34-tRNA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11N2O14P2R2",
        "id": "cpd28382",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "carbo-me-ur-34-tRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.95;1:15:3.88;1:16:12.83;1:19:2.95;1:23:2.37",
        "pkb": "1:16:-3.81;1:17:-5.09;1:26:-4.24",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(CC(=O)[O-])c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-methoxy-C59-meroacyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-methoxy-C59-meroacyl-[acp]; cis-19-CP-37-Mex-38-Me-C59-ACPs",
            "BrachyCyc: cis-19-CP-37-Mex-38-Me-C59-ACPs",
            "MetaCyc: cis-19-CP-37-Mex-38-Me-C59-ACPs",
            "SoyCyc: cis-19-CP-37-Mex-38-Me-C59-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H140N3O10PR2S",
        "id": "cpd28383",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-methoxy-C59-meroacyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:74:15.89;1:75:15.32;1:77:12.69;1:89:1.87",
        "pkb": "1:61:-4.13;1:76:-2.01;1:77:-3.81;1:85:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-keto-C60-meroacyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-keto-C60-meroacyl-[acp]; cis-21-CP-39-keto-40-Me-C60-ACPs",
            "BrachyCyc: cis-21-CP-39-keto-40-Me-C60-ACPs",
            "MetaCyc: cis-21-CP-39-keto-40-Me-C60-ACPs",
            "SoyCyc: cis-21-CP-39-keto-40-Me-C60-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H140N3O10PR2S",
        "id": "cpd28384",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-keto-C60-meroacyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:75:15.89;1:76:15.32;1:78:12.69;1:83:18.58;1:90:1.87",
        "pkb": "1:77:-2.01;1:78:-3.81;1:86:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-5-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-5-enoyl-CoA",
            "AraCyc: cis-5-enoyl-CoA",
            "CornCyc: cis-5-enoyl-CoA",
            "MetaCyc: cis-5-enoyl-CoA",
            "PlantCyc: cis-5-enoyl-CoA",
            "SoyCyc: cis-5-enoyl-CoA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39N7O17P3RS",
        "id": "cpd28385",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cis-5-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "*/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp]; cis-D19-37-OH-38-Me-C57-1-ACPs",
            "MetaCyc: cis-D19-37-OH-38-Me-C57-1-ACPs",
            "SoyCyc: cis-D19-37-OH-38-Me-C57-1-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H136N3O10PR2S",
        "id": "cpd28386",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:60:19.08;1:72:15.89;1:73:15.32;1:75:12.69;1:87:1.87",
        "pkb": "1:60:-0.97;1:74:-2.05;1:75:-3.81;1:83:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCC(O)C(C)CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta21-39-hydroxy-40-methyl-C59:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta21-39-hydroxy-40-methyl-C59:1-[acp]; cis-D21-39-OH-40-Me-C59-1-ACPs",
            "MetaCyc: cis-D21-39-OH-40-Me-C59-1-ACPs",
            "SoyCyc: cis-D21-39-OH-40-Me-C59-1-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H140N3O10PR2S",
        "id": "cpd28387",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta21-39-hydroxy-40-methyl-C59:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:61:19.08;1:74:15.89;1:75:15.32;1:77:12.69;1:89:1.87",
        "pkb": "1:61:-0.97;1:76:-2.05;1:77:-3.81;1:85:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCC(O)C(C)CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a C52-alpha-meroacyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a C52-alpha-meroacyl-[acp]; cis-cis-19-31-dicyclopropyl-C52-ACPs",
            "BrachyCyc: cis-cis-19-31-dicyclopropyl-C52-ACPs",
            "MetaCyc: cis-cis-19-31-dicyclopropyl-C52-ACPs",
            "SoyCyc: cis-cis-19-31-dicyclopropyl-C52-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H124N3O9PR2S",
        "id": "cpd28388",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a C52-alpha-meroacyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:66:15.89;1:67:15.32;1:69:12.69;1:74:18.58;1:81:1.87",
        "pkb": "1:68:-2.01;1:69:-3.81;1:77:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta11,23-3-hydroxyC42:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 11,23-3-hydroxy C42:2-[acyl-carrier-protein]; a cis,cis-delta11,23-3-hydroxyC42:2-[acp]; cis-cis-D11-23-3-hydroxyC42-2-ACPs",
            "AraCyc: cis-cis-D11-23-3-hydroxyC42-2-ACPs",
            "BrachyCyc: cis-cis-D11-23-3-hydroxyC42-2-ACPs",
            "CornCyc: cis-cis-D11-23-3-hydroxyC42-2-ACPs",
            "MaizeCyc: cis-cis-D11-23-3-hydroxyC42-2-ACPs",
            "MetaCyc: cis-cis-D11-23-3-hydroxyC42-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H104N3O10PR2S",
        "id": "cpd28389",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta11,23-3-hydroxyC42:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:44:14.85;1:57:15.94;1:58:15.44;1:60:12.68;1:72:1.87",
        "pkb": "1:44:-2.78;1:59:-2.01;1:60:-3.81;1:68:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta11,23-3-oxo-C42:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta11,23-3-oxo-C42:2-[acp]; cis-cis-D11-23-3-oxo-C42-2-ACPs",
            "AraCyc: cis-cis-D11-23-3-oxo-C42-2-ACPs",
            "BrachyCyc: cis-cis-D11-23-3-oxo-C42-2-ACPs",
            "CornCyc: cis-cis-D11-23-3-oxo-C42-2-ACPs",
            "MaizeCyc: cis-cis-D11-23-3-oxo-C42-2-ACPs",
            "MetaCyc: cis-cis-D11-23-3-oxo-C42-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H102N3O10PR2S",
        "id": "cpd28390",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta11,23-3-oxo-C42:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:40:10.12;1:57:15.83;1:58:15.29;1:60:12.69;1:72:1.87",
        "pkb": "1:59:-2.01;1:60:-3.81;1:68:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta11,23-C42:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta11,23-C42:2-[acp]; cis-cis-D11-23-C42-2-ACPs",
            "BrachyCyc: cis-cis-D11-23-C42-2-ACPs",
            "MaizeCyc: cis-cis-D11-23-C42-2-ACPs",
            "MetaCyc: cis-cis-D11-23-C42-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H104N3O9PR2S",
        "id": "cpd28391",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta11,23-C42:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:56:15.89;1:57:15.32;1:59:12.69;1:64:18.58;1:71:1.87",
        "pkb": "1:58:-2.01;1:59:-3.81;1:67:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta11,29-3-hydroxyC48:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 11,29-3-hydroxy C48:2-[acyl-carrier-protein]; a cis,cis-delta11,29-3-hydroxy C48:2-[acp]; a cis,cis-delta11,29-3-hydroxyC48:2-[acp]; cis-cis-D11-29-3-hydroxyC48-2-ACPs",
            "AraCyc: cis-cis-D11-29-3-hydroxyC48-2-ACPs",
            "BrachyCyc: cis-cis-D11-29-3-hydroxyC48-2-ACPs",
            "CornCyc: cis-cis-D11-29-3-hydroxyC48-2-ACPs",
            "MaizeCyc: cis-cis-D11-29-3-hydroxyC48-2-ACPs",
            "MetaCyc: cis-cis-D11-29-3-hydroxyC48-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H116N3O10PR2S",
        "id": "cpd28392",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta11,29-3-hydroxyC48:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:51:14.85;1:63:15.94;1:64:15.44;1:66:12.68;1:78:1.87",
        "pkb": "1:51:-2.78;1:65:-2.01;1:66:-3.81;1:74:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta11,29-3-oxo-C48:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta11,29-3-oxo-C48:2-[acp]; cis-cis-D11-29-3-oxo-C48-2-ACPs",
            "AraCyc: cis-cis-D11-29-3-oxo-C48-2-ACPs",
            "BrachyCyc: cis-cis-D11-29-3-oxo-C48-2-ACPs",
            "CornCyc: cis-cis-D11-29-3-oxo-C48-2-ACPs",
            "MaizeCyc: cis-cis-D11-29-3-oxo-C48-2-ACPs",
            "MetaCyc: cis-cis-D11-29-3-oxo-C48-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H114N3O10PR2S",
        "id": "cpd28393",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta11,29-3-oxo-C48:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:47:10.15;1:63:15.83;1:64:15.29;1:66:12.69;1:78:1.87",
        "pkb": "1:65:-2.01;1:66:-3.81;1:74:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta11,29-C48:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta11,29-C48:2-[acp]; cis-cis-D11-29-C48-2-ACPs",
            "BrachyCyc: cis-cis-D11-29-C48-2-ACPs",
            "MaizeCyc: cis-cis-D11-29-C48-2-ACPs",
            "MetaCyc: cis-cis-D11-29-C48-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H116N3O9PR2S",
        "id": "cpd28394",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta11,29-C48:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:62:15.89;1:63:15.32;1:65:12.69;1:70:18.58;1:77:1.87",
        "pkb": "1:64:-2.01;1:65:-3.81;1:73:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta13,25-3-hydroxyC44:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis 13,25-3-hydroxy C44:2-[acyl-carrier-protein]; a cis,cis-delta13,25-3-hydroxyC44:2-[acp]; cis-cis-D13-25-3-hydroxyC44-2-ACPs",
            "AraCyc: cis-cis-D13-25-3-hydroxyC44-2-ACPs",
            "BrachyCyc: cis-cis-D13-25-3-hydroxyC44-2-ACPs",
            "CornCyc: cis-cis-D13-25-3-hydroxyC44-2-ACPs",
            "MaizeCyc: cis-cis-D13-25-3-hydroxyC44-2-ACPs",
            "MetaCyc: cis-cis-D13-25-3-hydroxyC44-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H108N3O10PR2S",
        "id": "cpd28395",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta13,25-3-hydroxyC44:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:46:14.85;1:59:15.94;1:60:15.44;1:62:12.68;1:74:1.87",
        "pkb": "1:46:-2.78;1:61:-2.01;1:62:-3.81;1:70:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta13,25-3-oxo-C44:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta13,25-3-oxo-C44:2-[acp]; cis-cis-D13-25-3-oxo-C44-2-ACPs",
            "AraCyc: cis-cis-D13-25-3-oxo-C44-2-ACPs",
            "BrachyCyc: cis-cis-D13-25-3-oxo-C44-2-ACPs",
            "CornCyc: cis-cis-D13-25-3-oxo-C44-2-ACPs",
            "MaizeCyc: cis-cis-D13-25-3-oxo-C44-2-ACPs",
            "MetaCyc: cis-cis-D13-25-3-oxo-C44-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H106N3O10PR2S",
        "id": "cpd28396",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta13,25-3-oxo-C44:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:42:10.12;1:59:15.83;1:60:15.29;1:62:12.69;1:74:1.87",
        "pkb": "1:61:-2.01;1:62:-3.81;1:70:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta13,25-C44:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta13,25-C44:2-[acp]; cis-cis-D13-25-C44-2-ACPs",
            "BrachyCyc: cis-cis-D13-25-C44-2-ACPs",
            "MaizeCyc: cis-cis-D13-25-C44-2-ACPs",
            "MetaCyc: cis-cis-D13-25-C44-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H108N3O9PR2S",
        "id": "cpd28397",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta13,25-C44:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:58:15.89;1:59:15.32;1:61:12.69;1:66:18.58;1:73:1.87",
        "pkb": "1:60:-2.01;1:61:-3.81;1:69:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta13,31-3-hydroxyC50:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 13,31-3-hydroxy C50:2-[acyl-carrier-protein]; a cis,cis-delta13,31-3-hydroxy C50:2-[acp]; a cis,cis-delta13,31-3-hydroxyC50:2-[acp]; cis-cis-D13-31-3-hydroxyC50-2-ACPs",
            "AraCyc: cis-cis-D13-31-3-hydroxyC50-2-ACPs",
            "BrachyCyc: cis-cis-D13-31-3-hydroxyC50-2-ACPs",
            "CornCyc: cis-cis-D13-31-3-hydroxyC50-2-ACPs",
            "MaizeCyc: cis-cis-D13-31-3-hydroxyC50-2-ACPs",
            "MetaCyc: cis-cis-D13-31-3-hydroxyC50-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H120N3O10PR2S",
        "id": "cpd28398",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta13,31-3-hydroxyC50:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:53:14.85;1:65:15.94;1:66:15.44;1:68:12.68;1:80:1.87",
        "pkb": "1:53:-2.78;1:67:-2.01;1:68:-3.81;1:76:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta13,31-3-oxo-C50:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta13,31-3-oxo-C50:2-[acp]; cis-cis-D13-31-3-oxo-C50-2-ACPs",
            "AraCyc: cis-cis-D13-31-3-oxo-C50-2-ACPs",
            "BrachyCyc: cis-cis-D13-31-3-oxo-C50-2-ACPs",
            "CornCyc: cis-cis-D13-31-3-oxo-C50-2-ACPs",
            "MaizeCyc: cis-cis-D13-31-3-oxo-C50-2-ACPs",
            "MetaCyc: cis-cis-D13-31-3-oxo-C50-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H118N3O10PR2S",
        "id": "cpd28399",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta13,31-3-oxo-C50:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:49:10.15;1:65:15.83;1:66:15.29;1:68:12.69;1:80:1.87",
        "pkb": "1:67:-2.01;1:68:-3.81;1:76:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta13,31-C50:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta13,31-C50:2-[acp]; cis-cis-D13-31-C50-2-ACPs",
            "BrachyCyc: cis-cis-D13-31-C50-2-ACPs",
            "MaizeCyc: cis-cis-D13-31-C50-2-ACPs",
            "MetaCyc: cis-cis-D13-31-C50-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H120N3O9PR2S",
        "id": "cpd28400",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta13,31-C50:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:64:15.89;1:65:15.32;1:67:12.69;1:72:18.58;1:79:1.87",
        "pkb": "1:66:-2.01;1:67:-3.81;1:75:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta15,27-3-hydroxyC46:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta15,27-3-hydroxyC46:2-[acp]; cis-cis-D15-27-3-hydroxyC46-2-ACPs",
            "AraCyc: cis-cis-D15-27-3-hydroxyC46-2-ACPs",
            "BrachyCyc: cis-cis-D15-27-3-hydroxyC46-2-ACPs",
            "CornCyc: cis-cis-D15-27-3-hydroxyC46-2-ACPs",
            "MaizeCyc: cis-cis-D15-27-3-hydroxyC46-2-ACPs",
            "MetaCyc: cis-cis-D15-27-3-hydroxyC46-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H112N3O10PR2S",
        "id": "cpd28401",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta15,27-3-hydroxyC46:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:48:14.85;1:61:15.94;1:62:15.44;1:64:12.68;1:76:1.87",
        "pkb": "1:48:-2.78;1:63:-2.01;1:64:-3.81;1:72:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta15,27-3-oxo-C46:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta15,27-3-oxo-C46:2-[acp]; cis-cis-D15-27-3-oxo-C46-2-ACPs",
            "AraCyc: cis-cis-D15-27-3-oxo-C46-2-ACPs",
            "BrachyCyc: cis-cis-D15-27-3-oxo-C46-2-ACPs",
            "CornCyc: cis-cis-D15-27-3-oxo-C46-2-ACPs",
            "MaizeCyc: cis-cis-D15-27-3-oxo-C46-2-ACPs",
            "MetaCyc: cis-cis-D15-27-3-oxo-C46-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H110N3O10PR2S",
        "id": "cpd28402",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta15,27-3-oxo-C46:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:44:10.12;1:61:15.83;1:62:15.29;1:64:12.69;1:76:1.87",
        "pkb": "1:63:-2.01;1:64:-3.81;1:72:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta15,27-C46:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta15,27-C46:2-[acp]; cis-cis-D15-27-C46-2-ACPs",
            "BrachyCyc: cis-cis-D15-27-C46-2-ACPs",
            "MaizeCyc: cis-cis-D15-27-C46-2-ACPs",
            "MetaCyc: cis-cis-D15-27-C46-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H112N3O9PR2S",
        "id": "cpd28403",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta15,27-C46:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:60:15.89;1:61:15.32;1:63:12.69;1:68:18.58;1:75:1.87",
        "pkb": "1:62:-2.01;1:63:-3.81;1:71:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta15,33-3-hydroxyC52:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 15,33-3-hydroxy-C52:2-[acyl-carrier-protein]; a cis,cis-delta15,33-3-hydroxy C52:2-[acp]; a cis,cis-delta15,33-3-hydroxyC52:2-[acp]; cis-cis-D15-33-3-hydroxyC52-2-ACPs",
            "AraCyc: cis-cis-D15-33-3-hydroxyC52-2-ACPs",
            "BrachyCyc: cis-cis-D15-33-3-hydroxyC52-2-ACPs",
            "CornCyc: cis-cis-D15-33-3-hydroxyC52-2-ACPs",
            "MaizeCyc: cis-cis-D15-33-3-hydroxyC52-2-ACPs",
            "MetaCyc: cis-cis-D15-33-3-hydroxyC52-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H124N3O10PR2S",
        "id": "cpd28404",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta15,33-3-hydroxyC52:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:55:14.85;1:67:15.94;1:68:15.44;1:70:12.68;1:82:1.87",
        "pkb": "1:55:-2.78;1:69:-2.01;1:70:-3.81;1:78:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta15,33-3-oxo-C52:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta15,33-3-oxo-C52:2-[acp]; cis-cis-D15-33-3-oxo-C52-2-ACPs",
            "AraCyc: cis-cis-D15-33-3-oxo-C52-2-ACPs",
            "BrachyCyc: cis-cis-D15-33-3-oxo-C52-2-ACPs",
            "CornCyc: cis-cis-D15-33-3-oxo-C52-2-ACPs",
            "MaizeCyc: cis-cis-D15-33-3-oxo-C52-2-ACPs",
            "MetaCyc: cis-cis-D15-33-3-oxo-C52-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H122N3O10PR2S",
        "id": "cpd28405",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta15,33-3-oxo-C52:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:51:10.15;1:67:15.83;1:68:15.29;1:70:12.69;1:82:1.87",
        "pkb": "1:69:-2.01;1:70:-3.81;1:78:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta15,33-C52:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta15,33-C52:2-[acp]; cis-cis-D15-33-C52-2-ACPs",
            "BrachyCyc: cis-cis-D15-33-C52-2-ACPs",
            "MaizeCyc: cis-cis-D15-33-C52-2-ACPs",
            "MetaCyc: cis-cis-D15-33-C52-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H124N3O9PR2S",
        "id": "cpd28406",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta15,33-C52:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:66:15.89;1:67:15.32;1:69:12.69;1:74:18.58;1:81:1.87",
        "pkb": "1:68:-2.01;1:69:-3.81;1:77:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta17,29-3-hydroxyC48:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 17,29-3-hydroxy C48:2-[acyl-carrier-protein]; a cis,cis-delta17,29-3-hydroxyC48:2-[acp]; cis-cis-D17-29-3-hydroxyC48-2-ACPs",
            "AraCyc: cis-cis-D17-29-3-hydroxyC48-2-ACPs",
            "BrachyCyc: cis-cis-D17-29-3-hydroxyC48-2-ACPs",
            "CornCyc: cis-cis-D17-29-3-hydroxyC48-2-ACPs",
            "MaizeCyc: cis-cis-D17-29-3-hydroxyC48-2-ACPs",
            "MetaCyc: cis-cis-D17-29-3-hydroxyC48-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H116N3O10PR2S",
        "id": "cpd28407",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta17,29-3-hydroxyC48:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:50:14.85;1:63:15.94;1:64:15.44;1:66:12.68;1:78:1.87",
        "pkb": "1:50:-2.78;1:65:-2.01;1:66:-3.81;1:74:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta17,29-3-oxo-C48:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta17,29-3-oxo-C48:2-[acp]; cis-cis-D17-29-3-oxo-C48-2-ACPs",
            "AraCyc: cis-cis-D17-29-3-oxo-C48-2-ACPs",
            "BrachyCyc: cis-cis-D17-29-3-oxo-C48-2-ACPs",
            "CornCyc: cis-cis-D17-29-3-oxo-C48-2-ACPs",
            "MaizeCyc: cis-cis-D17-29-3-oxo-C48-2-ACPs",
            "MetaCyc: cis-cis-D17-29-3-oxo-C48-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H114N3O10PR2S",
        "id": "cpd28408",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta17,29-3-oxo-C48:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:46:10.12;1:63:15.83;1:64:15.29;1:66:12.69;1:78:1.87",
        "pkb": "1:65:-2.01;1:66:-3.81;1:74:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta17,29-C48:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta17,29-C48:2-[acp]; cis-cis-D17-29-C48-2-ACPs",
            "BrachyCyc: cis-cis-D17-29-C48-2-ACPs",
            "MaizeCyc: cis-cis-D17-29-C48-2-ACPs",
            "MetaCyc: cis-cis-D17-29-C48-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H116N3O9PR2S",
        "id": "cpd28409",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta17,29-C48:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:62:15.89;1:63:15.32;1:65:12.69;1:70:18.58;1:77:1.87",
        "pkb": "1:64:-2.01;1:65:-3.81;1:73:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta17,35-3-hydroxyC54:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 17,35-3-hydroxy-C54:2-[acyl-carrier-protein]; a cis,cis-delta17,35-3-hydroxyC54:2-[acp]; cis-cis-D17-35-3-hydroxyC54-2-ACPs",
            "AraCyc: cis-cis-D17-35-3-hydroxyC54-2-ACPs",
            "BrachyCyc: cis-cis-D17-35-3-hydroxyC54-2-ACPs",
            "CornCyc: cis-cis-D17-35-3-hydroxyC54-2-ACPs",
            "MaizeCyc: cis-cis-D17-35-3-hydroxyC54-2-ACPs",
            "MetaCyc: cis-cis-D17-35-3-hydroxyC54-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H128N3O10PR2S",
        "id": "cpd28410",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta17,35-3-hydroxyC54:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:57:14.85;1:69:15.94;1:70:15.44;1:72:12.68;1:84:1.87",
        "pkb": "1:57:-2.78;1:71:-2.01;1:72:-3.81;1:80:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta17,35-3-oxo-C54:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta17,35-3-oxo-C54:2-[acp]; cis-cis-D17-35-3-oxo-C54-2-ACPs",
            "AraCyc: cis-cis-D17-35-3-oxo-C54-2-ACPs",
            "BrachyCyc: cis-cis-D17-35-3-oxo-C54-2-ACPs",
            "CornCyc: cis-cis-D17-35-3-oxo-C54-2-ACPs",
            "MaizeCyc: cis-cis-D17-35-3-oxo-C54-2-ACPs",
            "MetaCyc: cis-cis-D17-35-3-oxo-C54-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H126N3O10PR2S",
        "id": "cpd28411",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta17,35-3-oxo-C54:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:53:10.15;1:69:15.83;1:70:15.29;1:72:12.69;1:84:1.87",
        "pkb": "1:71:-2.01;1:72:-3.81;1:80:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta17,35-C54:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta17,35-C54:2-[acp]; cis-cis-D17-35-C54-2-ACPs",
            "BrachyCyc: cis-cis-D17-35-C54-2-ACPs",
            "MaizeCyc: cis-cis-D17-35-C54-2-ACPs",
            "MetaCyc: cis-cis-D17-35-C54-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H128N3O9PR2S",
        "id": "cpd28412",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta17,35-C54:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:68:15.89;1:69:15.32;1:71:12.69;1:76:18.58;1:83:1.87",
        "pkb": "1:70:-2.01;1:71:-3.81;1:79:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta19,31-3-hydroxyC50:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta19,31-3-hydroxyC50:2-[acp]; cis-cis-D19-31-3-hydroxyC50-2-ACPs",
            "AraCyc: cis-cis-D19-31-3-hydroxyC50-2-ACPs",
            "BrachyCyc: cis-cis-D19-31-3-hydroxyC50-2-ACPs",
            "CornCyc: cis-cis-D19-31-3-hydroxyC50-2-ACPs",
            "MaizeCyc: cis-cis-D19-31-3-hydroxyC50-2-ACPs",
            "MetaCyc: cis-cis-D19-31-3-hydroxyC50-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H120N3O10PR2S",
        "id": "cpd28413",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta19,31-3-hydroxyC50:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:52:14.85;1:65:15.94;1:66:15.44;1:68:12.68;1:80:1.87",
        "pkb": "1:52:-2.78;1:67:-2.01;1:68:-3.81;1:76:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta19,31-3-oxo-C50:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta19,31-3-oxo-C50:2-[acp]; cis-cis-D19-31-3-oxo-C50-2-ACPs",
            "AraCyc: cis-cis-D19-31-3-oxo-C50-2-ACPs",
            "BrachyCyc: cis-cis-D19-31-3-oxo-C50-2-ACPs",
            "CornCyc: cis-cis-D19-31-3-oxo-C50-2-ACPs",
            "MaizeCyc: cis-cis-D19-31-3-oxo-C50-2-ACPs",
            "MetaCyc: cis-cis-D19-31-3-oxo-C50-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H118N3O10PR2S",
        "id": "cpd28414",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta19,31-3-oxo-C50:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:48:10.12;1:65:15.83;1:66:15.29;1:68:12.69;1:80:1.87",
        "pkb": "1:67:-2.01;1:68:-3.81;1:76:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta19,31-C50:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta19,31-C50:2-[acp]; cis-cis-D19-31-C50-2-ACPs",
            "BrachyCyc: cis-cis-D19-31-C50-2-ACPs",
            "MaizeCyc: cis-cis-D19-31-C50-2-ACPs",
            "MetaCyc: cis-cis-D19-31-C50-2-ACPs",
            "SoyCyc: cis-cis-D19-31-C50-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H120N3O9PR2S",
        "id": "cpd28415",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta19,31-C50:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:64:15.89;1:65:15.32;1:67:12.69;1:72:18.58;1:79:1.87",
        "pkb": "1:66:-2.01;1:67:-3.81;1:75:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta19,37-3-hydroxy-C56:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 19,37-3-hydroxy-C56:2-[acyl-carrier-protein]; a cis,cis-delta19,37-3-hydroxy-C56:2-[acp]; cis-cis-D19-37-3-hydroxyC56-2-ACPs",
            "AraCyc: cis-cis-D19-37-3-hydroxyC56-2-ACPs",
            "BrachyCyc: cis-cis-D19-37-3-hydroxyC56-2-ACPs",
            "CornCyc: cis-cis-D19-37-3-hydroxyC56-2-ACPs",
            "MaizeCyc: cis-cis-D19-37-3-hydroxyC56-2-ACPs",
            "MetaCyc: cis-cis-D19-37-3-hydroxyC56-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H132N3O10PR2S",
        "id": "cpd28416",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta19,37-3-hydroxy-C56:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:59:14.85;1:71:15.94;1:72:15.44;1:74:12.68;1:86:1.87",
        "pkb": "1:59:-2.78;1:73:-2.01;1:74:-3.81;1:82:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta19,37-3-oxo-C56:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta19,37-3-oxo-C56:2-[acp]; cis-cis-D19-37-3-oxo-C56-2-ACPs",
            "AraCyc: cis-cis-D19-37-3-oxo-C56-2-ACPs",
            "BrachyCyc: cis-cis-D19-37-3-oxo-C56-2-ACPs",
            "CornCyc: cis-cis-D19-37-3-oxo-C56-2-ACPs",
            "MaizeCyc: cis-cis-D19-37-3-oxo-C56-2-ACPs",
            "MetaCyc: cis-cis-D19-37-3-oxo-C56-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H130N3O10PR2S",
        "id": "cpd28417",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta19,37-3-oxo-C56:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:55:10.15;1:71:15.83;1:72:15.29;1:74:12.69;1:86:1.87",
        "pkb": "1:73:-2.01;1:74:-3.81;1:82:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta19-37-C56:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta19-37-C56:2-[acp]; cis-cis-D19-37-C56-2-ACPs",
            "BrachyCyc: cis-cis-D19-37-C56-2-ACPs",
            "MaizeCyc: cis-cis-D19-37-C56-2-ACPs",
            "MetaCyc: cis-cis-D19-37-C56-2-ACPs",
            "SoyCyc: cis-cis-D19-37-C56-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H132N3O9PR2S",
        "id": "cpd28418",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta19-37-C56:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:70:15.89;1:71:15.32;1:73:12.69;1:78:18.58;1:85:1.87",
        "pkb": "1:72:-2.01;1:73:-3.81;1:81:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta21,39-3-hydroxyC58:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta-21,39-3-hydroxy-C58:2-[acyl-carrier-protein]; a cis,cis-delta21,39-3-hydroxyC58:2-[acp]; cis-cis-D21-39-3-hydroxyC58-2-ACPs",
            "AraCyc: cis-cis-D21-39-3-hydroxyC58-2-ACPs",
            "BrachyCyc: cis-cis-D21-39-3-hydroxyC58-2-ACPs",
            "CornCyc: cis-cis-D21-39-3-hydroxyC58-2-ACPs",
            "MaizeCyc: cis-cis-D21-39-3-hydroxyC58-2-ACPs",
            "MetaCyc: cis-cis-D21-39-3-hydroxyC58-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H136N3O10PR2S",
        "id": "cpd28419",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta21,39-3-hydroxyC58:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:61:14.85;1:73:15.94;1:74:15.44;1:76:12.68;1:88:1.87",
        "pkb": "1:61:-2.78;1:75:-2.01;1:76:-3.81;1:84:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta21,39-3-oxo-C58:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta21,39-3-oxo-C58:2-[acp]; cis-cis-D21-39-3-oxo-C58-2-ACPs",
            "AraCyc: cis-cis-D21-39-3-oxo-C58-2-ACPs",
            "BrachyCyc: cis-cis-D21-39-3-oxo-C58-2-ACPs",
            "CornCyc: cis-cis-D21-39-3-oxo-C58-2-ACPs",
            "MaizeCyc: cis-cis-D21-39-3-oxo-C58-2-ACPs",
            "MetaCyc: cis-cis-D21-39-3-oxo-C58-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H134N3O10PR2S",
        "id": "cpd28420",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta21,39-3-oxo-C58:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:57:10.15;1:73:15.83;1:74:15.29;1:76:12.69;1:88:1.87",
        "pkb": "1:75:-2.01;1:76:-3.81;1:84:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta21,39-C58:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta21,39-C58:2-[acp]; cis-cis-D21-39-C58-2-ACPs",
            "BrachyCyc: cis-cis-D21-39-C58-2-ACPs",
            "MaizeCyc: cis-cis-D21-39-C58-2-ACPs",
            "MetaCyc: cis-cis-D21-39-C58-2-ACPs",
            "SoyCyc: cis-cis-D21-39-C58-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H136N3O9PR2S",
        "id": "cpd28421",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta21,39-C58:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:72:15.89;1:73:15.32;1:75:12.69;1:80:18.58;1:87:1.87",
        "pkb": "1:74:-2.01;1:75:-3.81;1:83:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta3,15-C34:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta3,15-C34:2-[acp]; cis-cis-D3-15-C34-2-ACPs",
            "MetaCyc: cis-cis-D3-15-C34-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H88N3O9PR2S",
        "id": "cpd28422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta3,15-C34:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:47:15.88;1:48:15.32;1:50:12.69;1:55:18.58;1:62:1.87",
        "pkb": "1:49:-2.01;1:50:-3.81;1:58:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta3,21-C40:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta3,21-C40:2-[acp]; cis-cis-D3-21-C40-2-ACPs",
            "MetaCyc: cis-cis-D3-21-C40-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H100N3O9PR2S",
        "id": "cpd28423",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta3,21-C40:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:54:15.88;1:55:15.32;1:57:12.69;1:62:18.58;1:69:1.87",
        "pkb": "1:56:-2.01;1:57:-3.81;1:65:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta5,17-3-hydroxyC36:2[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta5,17-3-hydroxyC36:2[acp]; cis-cis-D5-17-3-hydroxyC36-2-ACPs",
            "AraCyc: cis-cis-D5-17-3-hydroxyC36-2-ACPs",
            "BrachyCyc: cis-cis-D5-17-3-hydroxyC36-2-ACPs",
            "CornCyc: cis-cis-D5-17-3-hydroxyC36-2-ACPs",
            "MaizeCyc: cis-cis-D5-17-3-hydroxyC36-2-ACPs",
            "MetaCyc: cis-cis-D5-17-3-hydroxyC36-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H92N3O10PR2S",
        "id": "cpd28424",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta5,17-3-hydroxyC36:2[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:39:14.81;1:51:15.92;1:52:15.42;1:54:12.68;1:66:1.87",
        "pkb": "1:39:-2.80;1:53:-2.01;1:54:-3.81;1:62:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta5,17-3-oxo-C36:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta5,17-3-oxo-C36:2-[acp]; cis-cis-D5-17-3-oxo-C36-2-ACPs",
            "AraCyc: cis-cis-D5-17-3-oxo-C36-2-ACPs",
            "BrachyCyc: cis-cis-D5-17-3-oxo-C36-2-ACPs",
            "CornCyc: cis-cis-D5-17-3-oxo-C36-2-ACPs",
            "MaizeCyc: cis-cis-D5-17-3-oxo-C36-2-ACPs",
            "MetaCyc: cis-cis-D5-17-3-oxo-C36-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H90N3O10PR2S",
        "id": "cpd28425",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta5,17-3-oxo-C36:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:33:18.32;1:35:10.96;1:51:15.81;1:52:15.27;1:54:12.69;1:66:1.87",
        "pkb": "1:53:-2.01;1:54:-3.81;1:62:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta5,17-C36:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta5,17-C36:2-[acp]; cis-cis-D5-17-C36-2-ACPs",
            "BrachyCyc: cis-cis-D5-17-C36-2-ACPs",
            "MaizeCyc: cis-cis-D5-17-C36-2-ACPs",
            "MetaCyc: cis-cis-D5-17-C36-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H92N3O9PR2S",
        "id": "cpd28426",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta5,17-C36:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:50:15.87;1:51:15.31;1:53:12.69;1:58:18.58;1:65:1.87",
        "pkb": "1:52:-2.01;1:53:-3.81;1:61:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta5,23-3-hydroxyC42:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta5,23-3-hydroxyC42:2-[acp]; cis-cis-D5-23-3-hydroxyC42-2-ACPs",
            "AraCyc: cis-cis-D5-23-3-hydroxyC42-2-ACPs",
            "BrachyCyc: cis-cis-D5-23-3-hydroxyC42-2-ACPs",
            "CornCyc: cis-cis-D5-23-3-hydroxyC42-2-ACPs",
            "MaizeCyc: cis-cis-D5-23-3-hydroxyC42-2-ACPs",
            "MetaCyc: cis-cis-D5-23-3-hydroxyC42-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H104N3O10PR2S",
        "id": "cpd28427",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta5,23-3-hydroxyC42:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:45:14.81;1:57:15.92;1:58:15.42;1:60:12.68;1:72:1.87",
        "pkb": "1:45:-2.80;1:59:-2.01;1:60:-3.81;1:68:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta5,23-3-oxo-C42:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta5,23-3-oxo-C42:2-[acp]; cis-cis-D5-23-3-oxo-C42-2-ACPs",
            "AraCyc: cis-cis-D5-23-3-oxo-C42-2-ACPs",
            "BrachyCyc: cis-cis-D5-23-3-oxo-C42-2-ACPs",
            "CornCyc: cis-cis-D5-23-3-oxo-C42-2-ACPs",
            "MaizeCyc: cis-cis-D5-23-3-oxo-C42-2-ACPs",
            "MetaCyc: cis-cis-D5-23-3-oxo-C42-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H102N3O10PR2S",
        "id": "cpd28428",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta5,23-3-oxo-C42:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:39:18.32;1:41:10.96;1:57:15.81;1:58:15.27;1:60:12.69;1:72:1.87",
        "pkb": "1:59:-2.01;1:60:-3.81;1:68:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta5,23-C42:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta5,23-C42:2-[acp]; cis-cis-D5-23-C42-2-ACPs",
            "BrachyCyc: cis-cis-D5-23-C42-2-ACPs",
            "MaizeCyc: cis-cis-D5-23-C42-2-ACPs",
            "MetaCyc: cis-cis-D5-23-C42-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H104N3O9PR2S",
        "id": "cpd28429",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta5,23-C42:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:56:15.87;1:57:15.31;1:59:12.69;1:64:18.58;1:71:1.87",
        "pkb": "1:58:-2.01;1:59:-3.81;1:67:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta7,19-3-hydroxyC38:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta7,19-3-hydroxyC38:2-[acp]; cis-cis-D7-19-3-hydroxyC38-2-ACPs",
            "AraCyc: cis-cis-D7-19-3-hydroxyC38-2-ACPs",
            "BrachyCyc: cis-cis-D7-19-3-hydroxyC38-2-ACPs",
            "CornCyc: cis-cis-D7-19-3-hydroxyC38-2-ACPs",
            "MaizeCyc: cis-cis-D7-19-3-hydroxyC38-2-ACPs",
            "MetaCyc: cis-cis-D7-19-3-hydroxyC38-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H96N3O10PR2S",
        "id": "cpd28430",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta7,19-3-hydroxyC38:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:41:14.86;1:53:15.96;1:54:15.45;1:56:12.68;1:68:1.87",
        "pkb": "1:41:-2.78;1:55:-2.01;1:56:-3.81;1:64:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta7,19-3-oxo-C38:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta7,19-3-oxo-C38:2-[acp]; cis-cis-D7-19-3-oxo-C38-2-ACPs",
            "AraCyc: cis-cis-D7-19-3-oxo-C38-2-ACPs",
            "BrachyCyc: cis-cis-D7-19-3-oxo-C38-2-ACPs",
            "CornCyc: cis-cis-D7-19-3-oxo-C38-2-ACPs",
            "MaizeCyc: cis-cis-D7-19-3-oxo-C38-2-ACPs",
            "MetaCyc: cis-cis-D7-19-3-oxo-C38-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H94N3O10PR2S",
        "id": "cpd28431",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta7,19-3-oxo-C38:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:37:10.48;1:53:15.84;1:54:15.30;1:56:12.69;1:68:1.87",
        "pkb": "1:55:-2.01;1:56:-3.81;1:64:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta7,19-C38:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta7,19-C38:2-[acp]; cis-cis-D7-19-C38-2-ACPs",
            "BrachyCyc: cis-cis-D7-19-C38-2-ACPs",
            "MaizeCyc: cis-cis-D7-19-C38-2-ACPs",
            "MetaCyc: cis-cis-D7-19-C38-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H96N3O9PR2S",
        "id": "cpd28432",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta7,19-C38:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:52:15.90;1:53:15.33;1:55:12.69;1:60:18.58;1:67:1.87",
        "pkb": "1:54:-2.01;1:55:-3.81;1:63:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta7,25-3-hydroxyC44:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta7,25-3-hydroxyC44:2-[acp]; cis-cis-D7-25-3-hydroxyC44-2-ACPs",
            "AraCyc: cis-cis-D7-25-3-hydroxyC44-2-ACPs",
            "BrachyCyc: cis-cis-D7-25-3-hydroxyC44-2-ACPs",
            "CornCyc: cis-cis-D7-25-3-hydroxyC44-2-ACPs",
            "MaizeCyc: cis-cis-D7-25-3-hydroxyC44-2-ACPs",
            "MetaCyc: cis-cis-D7-25-3-hydroxyC44-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H108N3O10PR2S",
        "id": "cpd28433",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta7,25-3-hydroxyC44:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:47:14.86;1:59:15.96;1:60:15.45;1:62:12.68;1:74:1.87",
        "pkb": "1:47:-2.78;1:61:-2.01;1:62:-3.81;1:70:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta7,25-3-oxo-C44:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta7,25-3-oxo-C44:2-[acp]; cis-cis-D7-25-3-oxo-C44-2-ACPs",
            "AraCyc: cis-cis-D7-25-3-oxo-C44-2-ACPs",
            "BrachyCyc: cis-cis-D7-25-3-oxo-C44-2-ACPs",
            "CornCyc: cis-cis-D7-25-3-oxo-C44-2-ACPs",
            "MaizeCyc: cis-cis-D7-25-3-oxo-C44-2-ACPs",
            "MetaCyc: cis-cis-D7-25-3-oxo-C44-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H106N3O10PR2S",
        "id": "cpd28434",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta7,25-3-oxo-C44:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:43:10.48;1:59:15.84;1:60:15.30;1:62:12.69;1:74:1.87",
        "pkb": "1:61:-2.01;1:62:-3.81;1:70:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta7,25-C44:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta7,25-C44:2-[acp]; cis-cis-D7-25-C44-2-ACPs",
            "BrachyCyc: cis-cis-D7-25-C44-2-ACPs",
            "MaizeCyc: cis-cis-D7-25-C44-2-ACPs",
            "MetaCyc: cis-cis-D7-25-C44-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H108N3O9PR2S",
        "id": "cpd28435",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta7,25-C44:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:58:15.90;1:59:15.33;1:61:12.69;1:66:18.58;1:73:1.87",
        "pkb": "1:60:-2.01;1:61:-3.81;1:69:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta9,21-3-hydroxyC40:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta 9,21-3-hydroxy C40:2-[acyl-carrier-protein]; a cis,cis-delta9,21-3-hydroxyC40:2-[acp]; cis-cis-D9-21-3-hydroxyC40-2-ACPs",
            "AraCyc: cis-cis-D9-21-3-hydroxyC40-2-ACPs",
            "BrachyCyc: cis-cis-D9-21-3-hydroxyC40-2-ACPs",
            "CornCyc: cis-cis-D9-21-3-hydroxyC40-2-ACPs",
            "MaizeCyc: cis-cis-D9-21-3-hydroxyC40-2-ACPs",
            "MetaCyc: cis-cis-D9-21-3-hydroxyC40-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H100N3O10PR2S",
        "id": "cpd28436",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta9,21-3-hydroxyC40:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:42:14.85;1:55:15.94;1:56:15.44;1:58:12.68;1:70:1.87",
        "pkb": "1:42:-2.78;1:57:-2.01;1:58:-3.81;1:66:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta9,21-3-oxo-C40:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta9,21-3-oxo-C40:2-[acp]; cis-cis-D9-21-3-oxo-C40-2-ACPs",
            "AraCyc: cis-cis-D9-21-3-oxo-C40-2-ACPs",
            "BrachyCyc: cis-cis-D9-21-3-oxo-C40-2-ACPs",
            "CornCyc: cis-cis-D9-21-3-oxo-C40-2-ACPs",
            "MaizeCyc: cis-cis-D9-21-3-oxo-C40-2-ACPs",
            "MetaCyc: cis-cis-D9-21-3-oxo-C40-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H98N3O10PR2S",
        "id": "cpd28437",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta9,21-3-oxo-C40:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:38:10.12;1:55:15.83;1:56:15.29;1:58:12.69;1:70:1.87",
        "pkb": "1:57:-2.01;1:58:-3.81;1:66:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta9,21-C40:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta9,21-C40:2-[acp]; cis-cis-D9-21-C40-2-ACPs",
            "BrachyCyc: cis-cis-D9-21-C40-2-ACPs",
            "MaizeCyc: cis-cis-D9-21-C40-2-ACPs",
            "MetaCyc: cis-cis-D9-21-C40-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H100N3O9PR2S",
        "id": "cpd28438",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta9,21-C40:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:54:15.89;1:55:15.32;1:57:12.69;1:62:18.58;1:69:1.87",
        "pkb": "1:56:-2.01;1:57:-3.81;1:65:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta9,27-3-hydroxyC46:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta9,27-3-hydroxyC46:2-[acp]; cis-cis-D9-27-3-hydroxyC46-2-ACPs",
            "AraCyc: cis-cis-D9-27-3-hydroxyC46-2-ACPs",
            "BrachyCyc: cis-cis-D9-27-3-hydroxyC46-2-ACPs",
            "CornCyc: cis-cis-D9-27-3-hydroxyC46-2-ACPs",
            "MaizeCyc: cis-cis-D9-27-3-hydroxyC46-2-ACPs",
            "MetaCyc: cis-cis-D9-27-3-hydroxyC46-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H112N3O10PR2S",
        "id": "cpd28439",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta9,27-3-hydroxyC46:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:49:14.85;1:61:15.94;1:62:15.44;1:64:12.68;1:76:1.87",
        "pkb": "1:49:-2.78;1:63:-2.01;1:64:-3.81;1:72:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta9,27-3-oxo-C46:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta9,27-3-oxo-C46:2-[acp]; cis-cis-D9-27-3-oxo-C46-2-ACPs",
            "AraCyc: cis-cis-D9-27-3-oxo-C46-2-ACPs",
            "BrachyCyc: cis-cis-D9-27-3-oxo-C46-2-ACPs",
            "CornCyc: cis-cis-D9-27-3-oxo-C46-2-ACPs",
            "MaizeCyc: cis-cis-D9-27-3-oxo-C46-2-ACPs",
            "MetaCyc: cis-cis-D9-27-3-oxo-C46-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H110N3O10PR2S",
        "id": "cpd28440",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta9,27-3-oxo-C46:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:45:10.15;1:61:15.83;1:62:15.29;1:64:12.69;1:76:1.87",
        "pkb": "1:63:-2.01;1:64:-3.81;1:72:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis,cis-delta9,27-C46:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis,cis-delta9,27-C46:2-[acp]; cis-cis-D9-27-C46-2-ACPs",
            "BrachyCyc: cis-cis-D9-27-C46-2-ACPs",
            "MaizeCyc: cis-cis-D9-27-C46-2-ACPs",
            "MetaCyc: cis-cis-D9-27-C46-2-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H112N3O9PR2S",
        "id": "cpd28441",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis,cis-delta9,27-C46:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:60:15.89;1:61:15.32;1:63:12.69;1:68:18.58;1:75:1.87",
        "pkb": "1:62:-2.01;1:63:-3.81;1:71:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta11-3-hydroxyC30:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta11-3-hydroxyC30:1-[acp]; cis-delta11-3-hydroxymelissoyl-ACPs",
            "AraCyc: cis-delta11-3-hydroxymelissoyl-ACPs",
            "BrachyCyc: cis-delta11-3-hydroxymelissoyl-ACPs",
            "CornCyc: cis-delta11-3-hydroxymelissoyl-ACPs",
            "MaizeCyc: cis-delta11-3-hydroxymelissoyl-ACPs",
            "MetaCyc: cis-delta11-3-hydroxymelissoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H82N3O10PR2S",
        "id": "cpd28442",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta11-3-hydroxyC30:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:32:14.85;1:45:15.94;1:46:15.44;1:48:12.68;1:60:1.87",
        "pkb": "1:32:-2.78;1:47:-2.01;1:48:-3.81;1:56:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta11-3-oxo-C30:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta11-3-oxo-C30:1-[acp]; cis-delta11-3-oxo-melissoyl-ACPs",
            "AraCyc: cis-delta11-3-oxo-melissoyl-ACPs",
            "BrachyCyc: cis-delta11-3-oxo-melissoyl-ACPs",
            "CornCyc: cis-delta11-3-oxo-melissoyl-ACPs",
            "MaizeCyc: cis-delta11-3-oxo-melissoyl-ACPs",
            "MetaCyc: cis-delta11-3-oxo-melissoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H80N3O10PR2S",
        "id": "cpd28443",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta11-3-oxo-C30:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:28:10.12;1:45:15.83;1:46:15.29;1:48:12.69;1:60:1.87",
        "pkb": "1:47:-2.01;1:48:-3.81;1:56:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta11-C30:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta11-C30:1-[acp]; cis-delta11-melissoyl-ACPs",
            "AraCyc: cis-delta11-melissoyl-ACPs",
            "BrachyCyc: cis-delta11-melissoyl-ACPs",
            "CornCyc: cis-delta11-melissoyl-ACPs",
            "MaizeCyc: cis-delta11-melissoyl-ACPs",
            "MetaCyc: cis-delta11-melissoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H82N3O9PR2S",
        "id": "cpd28444",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta11-C30:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:44:15.89;1:45:15.32;1:47:12.69;1:52:18.58;1:59:1.87",
        "pkb": "1:46:-2.01;1:47:-3.81;1:55:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta13-3-hydroxyC32:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta13-3-hydroxyC32:1-[acp]; cis-delta13-3-hydroxylacceroyl-ACPs",
            "AraCyc: cis-delta13-3-hydroxylacceroyl-ACPs",
            "BrachyCyc: cis-delta13-3-hydroxylacceroyl-ACPs",
            "CornCyc: cis-delta13-3-hydroxylacceroyl-ACPs",
            "MaizeCyc: cis-delta13-3-hydroxylacceroyl-ACPs",
            "MetaCyc: cis-delta13-3-hydroxylacceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H86N3O10PR2S",
        "id": "cpd28445",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta13-3-hydroxyC32:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:34:14.85;1:47:15.94;1:48:15.44;1:50:12.68;1:62:1.87",
        "pkb": "1:34:-2.78;1:49:-2.01;1:50:-3.81;1:58:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta13-3-oxo-C32:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta13-3-oxo-C32:1-[acp]; cis-delta13-3-oxo-lacceroyl-ACPs",
            "AraCyc: cis-delta13-3-oxo-lacceroyl-ACPs",
            "BrachyCyc: cis-delta13-3-oxo-lacceroyl-ACPs",
            "CornCyc: cis-delta13-3-oxo-lacceroyl-ACPs",
            "MaizeCyc: cis-delta13-3-oxo-lacceroyl-ACPs",
            "MetaCyc: cis-delta13-3-oxo-lacceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H84N3O10PR2S",
        "id": "cpd28446",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta13-3-oxo-C32:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:30:10.12;1:47:15.83;1:48:15.29;1:50:12.69;1:62:1.87",
        "pkb": "1:49:-2.01;1:50:-3.81;1:58:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta13-C32:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta13-C32:1-[acp]; cis-delta13-lacceroyl-ACPs",
            "AraCyc: cis-delta13-lacceroyl-ACPs",
            "BrachyCyc: cis-delta13-lacceroyl-ACPs",
            "CornCyc: cis-delta13-lacceroyl-ACPs",
            "MaizeCyc: cis-delta13-lacceroyl-ACPs",
            "MetaCyc: cis-delta13-lacceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H86N3O9PR2S",
        "id": "cpd28447",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta13-C32:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:46:15.89;1:47:15.32;1:49:12.69;1:54:18.58;1:61:1.87",
        "pkb": "1:48:-2.01;1:49:-3.81;1:57:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta15-3-hydroxyC34:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta15-3-hydroxyC34:1-[acp]; cis-delta15-3-hydroxygheddoyl-ACPs",
            "AraCyc: cis-delta15-3-hydroxygheddoyl-ACPs",
            "BrachyCyc: cis-delta15-3-hydroxygheddoyl-ACPs",
            "CornCyc: cis-delta15-3-hydroxygheddoyl-ACPs",
            "MaizeCyc: cis-delta15-3-hydroxygheddoyl-ACPs",
            "MetaCyc: cis-delta15-3-hydroxygheddoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H90N3O10PR2S",
        "id": "cpd28448",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta15-3-hydroxyC34:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:36:14.85;1:49:15.94;1:50:15.44;1:52:12.68;1:64:1.87",
        "pkb": "1:36:-2.78;1:51:-2.01;1:52:-3.81;1:60:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta15-3-oxo-C34:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta15-3-oxo-C34:1-[acp]; cis-delta15-3-oxo-gheddoyl-ACPs",
            "AraCyc: cis-delta15-3-oxo-gheddoyl-ACPs",
            "BrachyCyc: cis-delta15-3-oxo-gheddoyl-ACPs",
            "CornCyc: cis-delta15-3-oxo-gheddoyl-ACPs",
            "MaizeCyc: cis-delta15-3-oxo-gheddoyl-ACPs",
            "MetaCyc: cis-delta15-3-oxo-gheddoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H88N3O10PR2S",
        "id": "cpd28449",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta15-3-oxo-C34:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:32:10.12;1:49:15.83;1:50:15.29;1:52:12.69;1:64:1.87",
        "pkb": "1:51:-2.01;1:52:-3.81;1:60:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta15-C34:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta15-C34:1-[acp]; cis-delta15-gheddoyl-ACPs",
            "AraCyc: cis-delta15-gheddoyl-ACPs",
            "BrachyCyc: cis-delta15-gheddoyl-ACPs",
            "CornCyc: cis-delta15-gheddoyl-ACPs",
            "MaizeCyc: cis-delta15-gheddoyl-ACPs",
            "MetaCyc: cis-delta15-gheddoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H90N3O9PR2S",
        "id": "cpd28450",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta15-C34:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:48:15.89;1:49:15.32;1:51:12.69;1:56:18.58;1:63:1.87",
        "pkb": "1:50:-2.01;1:51:-3.81;1:59:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta17-3-hydroxyC36:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta17-3-hydroxyC36:1-[acp]; cis-delta17-3-hydroxyC36-ACPs",
            "AraCyc: cis-delta17-3-hydroxyC36-ACPs",
            "BrachyCyc: cis-delta17-3-hydroxyC36-ACPs",
            "CornCyc: cis-delta17-3-hydroxyC36-ACPs",
            "MaizeCyc: cis-delta17-3-hydroxyC36-ACPs",
            "MetaCyc: cis-delta17-3-hydroxyC36-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H94N3O10PR2S",
        "id": "cpd28451",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta17-3-hydroxyC36:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:38:14.85;1:51:15.94;1:52:15.44;1:54:12.68;1:66:1.87",
        "pkb": "1:38:-2.78;1:53:-2.01;1:54:-3.81;1:62:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta17-3-oxo-C36:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta17-3-oxo-C36:1-[acp]; cis-delta17-3-oxo-C36-ACPs",
            "AraCyc: cis-delta17-3-oxo-C36-ACPs",
            "BrachyCyc: cis-delta17-3-oxo-C36-ACPs",
            "CornCyc: cis-delta17-3-oxo-C36-ACPs",
            "MaizeCyc: cis-delta17-3-oxo-C36-ACPs",
            "MetaCyc: cis-delta17-3-oxo-C36-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H92N3O10PR2S",
        "id": "cpd28452",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta17-3-oxo-C36:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:34:10.12;1:51:15.83;1:52:15.29;1:54:12.69;1:66:1.87",
        "pkb": "1:53:-2.01;1:54:-3.81;1:62:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta17-C36:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta17-C36:1-[acp]; cis-delta17-C36-ACPs",
            "AraCyc: cis-delta17-C36-ACPs",
            "BrachyCyc: cis-delta17-C36-ACPs",
            "CornCyc: cis-delta17-C36-ACPs",
            "MaizeCyc: cis-delta17-C36-ACPs",
            "MetaCyc: cis-delta17-C36-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H94N3O9PR2S",
        "id": "cpd28453",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta17-C36:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:50:15.89;1:51:15.32;1:53:12.69;1:58:18.58;1:65:1.87",
        "pkb": "1:52:-2.01;1:53:-3.81;1:61:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta19-3-hydroxyC38:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta19-3-hydroxyC38:1-[acp]; cis-delta19-3-hydroxyC38-ACPs",
            "AraCyc: cis-delta19-3-hydroxyC38-ACPs",
            "BrachyCyc: cis-delta19-3-hydroxyC38-ACPs",
            "CornCyc: cis-delta19-3-hydroxyC38-ACPs",
            "MaizeCyc: cis-delta19-3-hydroxyC38-ACPs",
            "MetaCyc: cis-delta19-3-hydroxyC38-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H98N3O10PR2S",
        "id": "cpd28454",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta19-3-hydroxyC38:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:40:14.85;1:53:15.94;1:54:15.44;1:56:12.68;1:68:1.87",
        "pkb": "1:40:-2.78;1:55:-2.01;1:56:-3.81;1:64:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta19-3-oxo-C38:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta19-3-oxo-C38:1-[acp]; cis-delta19-3-oxo-C38-ACPs",
            "AraCyc: cis-delta19-3-oxo-C38-ACPs",
            "BrachyCyc: cis-delta19-3-oxo-C38-ACPs",
            "CornCyc: cis-delta19-3-oxo-C38-ACPs",
            "MaizeCyc: cis-delta19-3-oxo-C38-ACPs",
            "MetaCyc: cis-delta19-3-oxo-C38-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H96N3O10PR2S",
        "id": "cpd28455",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta19-3-oxo-C38:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:36:10.12;1:53:15.83;1:54:15.29;1:56:12.69;1:68:1.87",
        "pkb": "1:55:-2.01;1:56:-3.81;1:64:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta19-C38:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta19-C38:1-[acp]; cis-delta19-C38-ACPs",
            "AraCyc: cis-delta19-C38-ACPs",
            "BrachyCyc: cis-delta19-C38-ACPs",
            "CornCyc: cis-delta19-C38-ACPs",
            "MaizeCyc: cis-delta19-C38-ACPs",
            "MetaCyc: cis-delta19-C38-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H98N3O9PR2S",
        "id": "cpd28456",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta19-C38:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:52:15.89;1:53:15.32;1:55:12.69;1:60:18.58;1:67:1.87",
        "pkb": "1:54:-2.01;1:55:-3.81;1:63:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta21-3-hydroxyC40:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta21-3-hydroxyC40:1-[acp]; cis-delta21-3-hydroxyC40-ACPs",
            "AraCyc: cis-delta21-3-hydroxyC40-ACPs",
            "BrachyCyc: cis-delta21-3-hydroxyC40-ACPs",
            "CornCyc: cis-delta21-3-hydroxyC40-ACPs",
            "MaizeCyc: cis-delta21-3-hydroxyC40-ACPs",
            "MetaCyc: cis-delta21-3-hydroxyC40-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H102N3O10PR2S",
        "id": "cpd28457",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta21-3-hydroxyC40:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:42:14.85;1:55:15.94;1:56:15.44;1:58:12.68;1:70:1.87",
        "pkb": "1:42:-2.78;1:57:-2.01;1:58:-3.81;1:66:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta21-3-oxo-C40:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta21-3-oxo-C40:1-[acp]; cis-delta21-3-oxo-C40-ACPs",
            "AraCyc: cis-delta21-3-oxo-C40-ACPs",
            "BrachyCyc: cis-delta21-3-oxo-C40-ACPs",
            "CornCyc: cis-delta21-3-oxo-C40-ACPs",
            "MaizeCyc: cis-delta21-3-oxo-C40-ACPs",
            "MetaCyc: cis-delta21-3-oxo-C40-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H100N3O10PR2S",
        "id": "cpd28458",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta21-3-oxo-C40:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:38:10.12;1:55:15.83;1:56:15.29;1:58:12.69;1:70:1.87",
        "pkb": "1:57:-2.01;1:58:-3.81;1:66:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-docos-3-enoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (3Z)-docos-3-enoyl-[acp]; a cis-docos-3-enoyl-[acp]; cis-delta3-behenoyl-ACPs",
            "AraCyc: cis-delta3-behenoyl-ACPs",
            "BrachyCyc: cis-delta3-behenoyl-ACPs",
            "CornCyc: cis-delta3-behenoyl-ACPs",
            "MaizeCyc: cis-delta3-behenoyl-ACPs",
            "MetaCyc: cis-delta3-behenoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H66N3O9PR2S",
        "id": "cpd28459",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-docos-3-enoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:35:15.88;1:36:15.32;1:38:12.69;1:43:18.58;1:50:1.87",
        "pkb": "1:37:-2.01;1:38:-3.81;1:46:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta5-3-hydroxyC24:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (3R,5Z)-3-hydroxytetracos-5-enoyl-[acp]; a cis-delta5-3-hydroxyC24:1-[acp]; cis-delta5-3-hydroxylignoceroyl-ACPs",
            "AraCyc: cis-delta5-3-hydroxylignoceroyl-ACPs",
            "BrachyCyc: cis-delta5-3-hydroxylignoceroyl-ACPs",
            "CornCyc: cis-delta5-3-hydroxylignoceroyl-ACPs",
            "MaizeCyc: cis-delta5-3-hydroxylignoceroyl-ACPs",
            "MetaCyc: cis-delta5-3-hydroxylignoceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H70N3O10PR2S",
        "id": "cpd28460",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta5-3-hydroxyC24:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:25:14.81;1:38:15.92;1:39:15.42;1:41:12.68;1:53:1.87",
        "pkb": "1:25:-2.80;1:40:-2.01;1:41:-3.81;1:49:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta5-3-oxo-C24:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (5Z)-3-oxotetracos-5-enoyl-[acp]; a cis-delta5-3-oxo-C24:1-[acp]; cis-delta5-3-oxo-lignoceroyl-ACPs",
            "AraCyc: cis-delta5-3-oxo-lignoceroyl-ACPs",
            "BrachyCyc: cis-delta5-3-oxo-lignoceroyl-ACPs",
            "CornCyc: cis-delta5-3-oxo-lignoceroyl-ACPs",
            "MaizeCyc: cis-delta5-3-oxo-lignoceroyl-ACPs",
            "MetaCyc: cis-delta5-3-oxo-lignoceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H68N3O10PR2S",
        "id": "cpd28461",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta5-3-oxo-C24:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.32;1:21:10.96;1:38:15.81;1:39:15.27;1:41:12.69;1:53:1.87",
        "pkb": "1:40:-2.01;1:41:-3.81;1:49:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta5-C24:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (5Z)-tetracos-5-enoyl-[acp]; a cis-delta5-C24:1-[acp]; cis-delta5-lignoceroyl-ACPs",
            "AraCyc: cis-delta5-lignoceroyl-ACPs",
            "BrachyCyc: cis-delta5-lignoceroyl-ACPs",
            "CornCyc: cis-delta5-lignoceroyl-ACPs",
            "MaizeCyc: cis-delta5-lignoceroyl-ACPs",
            "MetaCyc: cis-delta5-lignoceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H70N3O9PR2S",
        "id": "cpd28462",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta5-C24:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:38:15.87;1:39:15.31;1:41:12.69;1:46:18.58;1:53:1.87",
        "pkb": "1:40:-2.01;1:41:-3.81;1:49:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta7-3-hydroxyC26:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (3R,7Z)-3-hydroxyhexacos-7-enoyl-[acp]; a cis-delta7-3-hydroxyC26:1-[acp]; cis-delta7-3-hydroxycerotoyl-ACPs",
            "AraCyc: cis-delta7-3-hydroxycerotoyl-ACPs",
            "BrachyCyc: cis-delta7-3-hydroxycerotoyl-ACPs",
            "CornCyc: cis-delta7-3-hydroxycerotoyl-ACPs",
            "MaizeCyc: cis-delta7-3-hydroxycerotoyl-ACPs",
            "MetaCyc: cis-delta7-3-hydroxycerotoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H74N3O10PR2S",
        "id": "cpd28463",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta7-3-hydroxyC26:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:28:14.86;1:41:15.96;1:42:15.45;1:44:12.68;1:56:1.87",
        "pkb": "1:28:-2.78;1:43:-2.01;1:44:-3.81;1:52:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta7-3-oxo-C26:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (7Z)-3-oxohexacos-7-enoyl-[acp]; a cis-delta7-3-oxo-C26:1-[acp]; cis-delta7-3-oxo-cerotoyl-ACPs",
            "AraCyc: cis-delta7-3-oxo-cerotoyl-ACPs",
            "BrachyCyc: cis-delta7-3-oxo-cerotoyl-ACPs",
            "CornCyc: cis-delta7-3-oxo-cerotoyl-ACPs",
            "MaizeCyc: cis-delta7-3-oxo-cerotoyl-ACPs",
            "MetaCyc: cis-delta7-3-oxo-cerotoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H72N3O10PR2S",
        "id": "cpd28464",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta7-3-oxo-C26:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:23:10.45;1:40:15.84;1:41:15.30;1:43:12.69;1:55:1.87",
        "pkb": "1:42:-2.01;1:43:-3.81;1:51:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta7-C26:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (7Z)-hexacos-7-enoyl-[acp]; a cis-delta7-C26:1-[acp]; cis-delta7-cerotoyl-ACPs",
            "AraCyc: cis-delta7-cerotoyl-ACPs",
            "BrachyCyc: cis-delta7-cerotoyl-ACPs",
            "CornCyc: cis-delta7-cerotoyl-ACPs",
            "MaizeCyc: cis-delta7-cerotoyl-ACPs",
            "MetaCyc: cis-delta7-cerotoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H74N3O9PR2S",
        "id": "cpd28465",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta7-C26:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:40:15.90;1:41:15.33;1:43:12.69;1:48:18.58;1:55:1.87",
        "pkb": "1:42:-2.01;1:43:-3.81;1:51:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta9-3-hydroxyC28:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta9-3-hydroxyC28:1-[acp]; cis-delta9-3-hydroxymontanoyl-ACPs",
            "AraCyc: cis-delta9-3-hydroxymontanoyl-ACPs",
            "BrachyCyc: cis-delta9-3-hydroxymontanoyl-ACPs",
            "CornCyc: cis-delta9-3-hydroxymontanoyl-ACPs",
            "MaizeCyc: cis-delta9-3-hydroxymontanoyl-ACPs",
            "MetaCyc: cis-delta9-3-hydroxymontanoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H78N3O10PR2S",
        "id": "cpd28466",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta9-3-hydroxyC28:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:30:14.85;1:43:15.94;1:44:15.44;1:46:12.68;1:58:1.87",
        "pkb": "1:30:-2.78;1:45:-2.01;1:46:-3.81;1:54:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta9-3-oxo-C28:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (9Z)-3-oxooctacos-9-enoyl-[acp]; a cis-delta9-3-oxo-C28:1-[acp]; cis-delta9-3-oxo-montanoyl-ACPs",
            "AraCyc: cis-delta9-3-oxo-montanoyl-ACPs",
            "BrachyCyc: cis-delta9-3-oxo-montanoyl-ACPs",
            "CornCyc: cis-delta9-3-oxo-montanoyl-ACPs",
            "MaizeCyc: cis-delta9-3-oxo-montanoyl-ACPs",
            "MetaCyc: cis-delta9-3-oxo-montanoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H76N3O10PR2S",
        "id": "cpd28467",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta9-3-oxo-C28:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.12;1:43:15.83;1:44:15.29;1:46:12.69;1:58:1.87",
        "pkb": "1:45:-2.01;1:46:-3.81;1:54:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-delta9-C28:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a cis-delta9-C28:1-[acp]; cis-delta9-montanoyl-ACPs",
            "AraCyc: cis-delta9-montanoyl-ACPs",
            "BrachyCyc: cis-delta9-montanoyl-ACPs",
            "CornCyc: cis-delta9-montanoyl-ACPs",
            "MaizeCyc: cis-delta9-montanoyl-ACPs",
            "MetaCyc: cis-delta9-montanoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H78N3O9PR2S",
        "id": "cpd28468",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-delta9-C28:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:42:15.89;1:43:15.32;1:45:12.69;1:50:18.58;1:57:1.87",
        "pkb": "1:44:-2.01;1:45:-3.81;1:53:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-keto-meroacyl-pks13",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: cis-keto-meroacyl-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H115O2R",
        "id": "cpd28469",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cis-keto-meroacyl-pks13",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:59:-7.13;1:60:-7.73",
        "smiles": "*C(=O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-keto-meroacyl-pks13-ks",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: cis-keto-meroacyl-pks13-ks"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28470",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cis-keto-meroacyl-pks13-ks",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-methoxy-meroacyl-pks13",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: cis-methoxy-meroacyl-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C59H115O2R",
        "id": "cpd28471",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cis-methoxy-meroacyl-pks13",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:60:-7.46;1:61:-4.12",
        "smiles": "*C(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-methoxy-meroacyl-pks13-ks",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: cis-methoxy-meroacyl-pks13-ks"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28472",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cis-methoxy-meroacyl-pks13-ks",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cis-vaccen-2-enoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a ( 2-trans-11-cis)-octadeca-2,11-dienoyl-[acyl-carrier protein]; a (2-trans-11-cis)-octadeca-2,11-dienoyl-[acp]; a (2-trans-11-cis)-vaccen-2-enoyl-[acp]; a (2-trans-11-cis)-vaccen-2-enoyl-[acyl-carrier protein]; a (2E,11Z)-octadeca-2,11-dienoyl-[acp]; a (2E,11Z)-octadeca-2,11-dienoyl-[acyl-carrier protein]; a cis-vaccen-2-enoyl-[acp]; cis-vaccen-2-enoyl-ACPs",
            "AraCyc: cis-vaccen-2-enoyl-ACPs",
            "BiGG: t3c11vaceACP",
            "BrachyCyc: cis-vaccen-2-enoyl-ACPs",
            "CornCyc: cis-vaccen-2-enoyl-ACPs",
            "MetaCyc: cis-vaccen-2-enoyl-ACPs"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H52N2O8PRS",
        "id": "cpd28473",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cis-vaccen-2-enoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:32:15.87;1:33:15.31;1:35:12.69;1:40:18.58;1:47:1.87",
        "pkb": "1:34:-2.01;1:35:-3.81;1:43:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC/C=C\\CCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cleaved-lipoprotein-signal-peptide",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: cleaved-lipoprotein-signal-peptide",
            "MetaCyc: cleaved-lipoprotein-signal-peptide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28474",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cleaved-lipoprotein-signal-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cleaved-procollagen",
        "abstract_compound": null,
        "aliases": [
            "Name: cleaved-procollagen",
            "MetaCyc: cleaved-procollagen"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28475",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cleaved-procollagen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coagulogen",
        "abstract_compound": null,
        "aliases": [
            "Name: coagulogen",
            "MetaCyc: coagulogen"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28476",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "coagulogen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "complement-factor-B",
        "abstract_compound": null,
        "aliases": [
            "Name: complement-factor-B",
            "MetaCyc: complement-factor-B"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28477",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "complement-factor-B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "complement-factor-Ba",
        "abstract_compound": null,
        "aliases": [
            "Name: complement-factor-Ba",
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        "abbreviation": "fragments-of-semenogelin-1",
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        "abbreviation": "kappa-Carrageenan",
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        "source": "Primary Database"
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        "name": "picornavirus-polyprotein",
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        "name": "poliovirus-polyprotein",
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        "source": "Primary Database"
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        "abbreviation": "pppGp-his-tRNAs",
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        "pka": "1:4:1.75;1:16:3.40;1:32:10.16;1:36:2.38;1:37:7.42;1:39:2.84;1:40:0.84;1:48:12.59",
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        "source": "Primary Database"
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            "MetaCyc: pro-interleukin-1beta"
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            "EcoCyc: protein-L-glutamate-O4-methyl-ester",
            "MaizeCyc: protein-L-glutamate-O4-methyl-ester",
            "MetaCyc: protein-L-glutamate-O4-methyl-ester"
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        "pkb": "1:7:6.93;1:8:-7.71;1:9:-6.97",
        "smiles": "*[NH2+][C@@H](CCC(=O)OC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protein-precursor",
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            "MetaCyc: protein-precursor"
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        "name": "pyruvatekinasephosphate",
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        "source": "Primary Database"
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        "abbreviation": "rRNA-Holder",
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        "source": "Primary Database"
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        "abbreviation": "repressor-LexA",
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        "source": "Primary Database"
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    {
        "abbreviation": "semenogelin-1",
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        "aliases": [
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            "MetaCyc: semenogelin-1"
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        "name": "semenogelin-1",
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        "source": "Primary Database"
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    {
        "abbreviation": "ssRNAs",
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        "aliases": [
            "Name: ssRNAs",
            "AraCyc: ssRNAs",
            "CornCyc: ssRNAs",
            "EcoCyc: ssRNAs",
            "MaizeCyc: ssRNAs",
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        "charge": -3,
        "comprised_of": null,
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        "name": "ssRNAs",
        "notes": [
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        "pka": "1:16:13.55;1:17:13.07;1:18:12.59;1:21:2.82;1:23:2.06;1:25:1.51",
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        "abbreviation": "synaptobrevin",
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        "aliases": [
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        "name": "synaptobrevin",
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        "source": "Primary Database"
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        "abbreviation": "tRNA-2-thiouridine34",
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        "aliases": [
            "Name: tRNA-2-thiouridine34",
            "AraCyc: tRNA-2-thiouridine34",
            "CornCyc: tRNA-2-thiouridine34",
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C9H10N2O11P2R2S",
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        "mass": 10000000.0,
        "name": "tRNA-2-thiouridine34",
        "notes": [
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        "pka": "1:10:8.01;1:13:12.84;1:14:2.99;1:18:2.39",
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    {
        "abbreviation": "tRNA-Adenine-22",
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        "aliases": [
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            "AraCyc: tRNA-Adenine-22",
            "CornCyc: tRNA-Adenine-22",
            "MetaCyc: tRNA-Adenine-22",
            "SoyCyc: tRNA-Adenine-22"
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "tRNA-Adenine-22",
        "notes": [
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        "name": "tRNA-Adenine-58",
        "notes": [
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        "pka": "1:11:18.54;1:16:12.59;1:18:2.38;1:22:2.02",
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    {
        "abbreviation": "tRNA-Adenine-9",
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            "MetaCyc: tRNA-Adenine-9"
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        "name": "tRNA-Adenine-9",
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        "abbreviation": "tRNA-Arg-adenosine34",
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            "EcoCyc: tRNA-Arg-adenosine34",
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        "name": "tRNA-Arg-adenosine34",
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        "source": "Primary Database"
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    {
        "abbreviation": "tRNA-Arg-inosine34",
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        "aliases": [
            "Name: Hypoxanthine-37-In-tRNA-Alanines; Hypoxanthine-In-Double-Stranded-RNAs; Hypoxanthine-In-tRNAs-34s; tRNA-Arg-inosine34",
            "EcoCyc: tRNA-Arg-inosine34",
            "MetaCyc: Hypoxanthine-37-In-tRNA-Alanines; Hypoxanthine-In-Double-Stranded-RNAs; Hypoxanthine-In-tRNAs-34s; tRNA-Arg-inosine34"
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        "name": "tRNA-Arg-inosine34",
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        "pka": "1:12:8.93;1:15:12.59;1:18:3.00;1:22:2.40",
        "pkb": "1:11:-5.67;1:13:0.58;1:15:-3.87;1:24:-4.61",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-5MeAminoMe-2-ThioU",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-5MeAminoMe-2-ThioU",
            "BrachyCyc: tRNA-Containing-5MeAminoMe-2-ThioU",
            "ChlamyCyc: tRNA-Containing-5MeAminoMe-2-ThioU",
            "EcoCyc: tRNA-Containing-5MeAminoMe-2-ThioU",
            "MaizeCyc: tRNA-Containing-5MeAminoMe-2-ThioU",
            "MetaCyc: tRNA-Containing-5MeAminoMe-2-ThioU"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H16N3O11P2R2S",
        "id": "cpd28548",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-5MeAminoMe-2-ThioU",
        "notes": [
            "GC"
        ],
        "pka": "1:13:7.72;1:15:12.84;1:17:2.99;1:21:2.39",
        "pkb": "1:12:9.08;1:15:-3.81;1:16:-3.09;1:24:-4.48",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-6Isopentenyladenosine",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: tRNA-Containing-6Isopentenyladenosine",
            "BrachyCyc: tRNA-Containing-6Isopentenyladenosine",
            "CornCyc: tRNA-Containing-6Isopentenyladenosine",
            "EcoCyc: tRNA-Containing-6Isopentenyladenosine",
            "MetaCyc: tRNA-Containing-6Isopentenyladenosine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N5O10P2R2",
        "id": "cpd28549",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-6Isopentenyladenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.57;1:21:12.59;1:22:2.37;1:27:2.03",
        "pkb": "1:16:-7.56;1:17:4.71;1:18:-7.93;1:19:-1.11;1:21:-3.87;1:29:-5.00",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NCC=C(C)C)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N1-MethylAdenine-22",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N1-MethylAdenine-22",
            "AraCyc: tRNA-Containing-N1-MethylAdenine-22",
            "CornCyc: tRNA-Containing-N1-MethylAdenine-22",
            "MetaCyc: tRNA-Containing-N1-MethylAdenine-22",
            "SoyCyc: tRNA-Containing-N1-MethylAdenine-22"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd28550",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N1-MethylAdenine-22",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.59;1:19:2.99;1:23:2.39",
        "pkb": "1:12:5.72;1:13:-2.22;1:14:-6.12;1:17:-3.87;1:25:-4.74",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(C)cnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N1-MethylAdenine-58",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N1-MethylAdenine-58",
            "MetaCyc: tRNA-Containing-N1-MethylAdenine-58"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd28551",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N1-MethylAdenine-58",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.59;1:19:2.99;1:23:2.39",
        "pkb": "1:12:5.72;1:13:-2.22;1:14:-6.12;1:17:-3.87;1:25:-4.74",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(C)cnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N1-MethylAdenine-9",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N1-MethylAdenine-9",
            "MetaCyc: tRNA-Containing-N1-MethylAdenine-9"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd28552",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N1-MethylAdenine-9",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.59;1:19:2.99;1:23:2.39",
        "pkb": "1:12:5.72;1:13:-2.22;1:14:-6.12;1:17:-3.87;1:25:-4.74",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=N)n(C)cnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N1-Methylguanine-37",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N1-Methylguanine-37",
            "EcoCyc: tRNA-Containing-N1-Methylguanine-37",
            "MetaCyc: tRNA-Containing-N1-Methylguanine-37"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd28553",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N1-Methylguanine-37",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.59;1:20:3.01;1:24:2.42",
        "pkb": "1:12:-5.61;1:13:1.39;1:14:-2.82;1:17:-3.87;1:26:-4.71",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N1-Methylguanine-9",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N1-Methylguanine-9",
            "AraCyc: tRNA-Containing-N1-Methylguanine-9",
            "CornCyc: tRNA-Containing-N1-Methylguanine-9",
            "MetaCyc: tRNA-Containing-N1-Methylguanine-9",
            "SoyCyc: tRNA-Containing-N1-Methylguanine-9"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd28554",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N1-Methylguanine-9",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.59;1:20:3.01;1:24:2.42",
        "pkb": "1:12:-5.61;1:13:1.39;1:14:-2.82;1:17:-3.87;1:26:-4.71",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-DiMeGua-26-DiMeGua27",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-DiMeGua-26-DiMeGua27",
            "MetaCyc: tRNA-Containing-N2-DiMeGua-26-DiMeGua27"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H30N10O18P3R2",
        "id": "cpd28555",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-DiMeGua-26-DiMeGua27",
        "notes": [
            "GC"
        ],
        "pka": "1:29:10.26;1:30:9.66;1:35:12.89;1:36:12.29;1:40:3.02;1:44:2.47;1:46:1.73",
        "pkb": "1:28:-0.18;1:35:-3.87;1:36:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-Dimetgua-26-MeGua27",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-Dimetgua-26-MeGua27",
            "MetaCyc: tRNA-Containing-N2-Dimetgua-26-MeGua27"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H28N10O18P3R2",
        "id": "cpd28556",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-Dimetgua-26-MeGua27",
        "notes": [
            "GC"
        ],
        "pka": "1:29:10.31;1:30:9.71;1:34:12.89;1:35:12.29;1:39:3.02;1:43:2.47;1:45:1.73",
        "pkb": "1:28:-0.18;1:34:-3.87;1:35:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-Dimethylgua-26-Gua27",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-Dimethylgua-26-Gua27",
            "MetaCyc: tRNA-Containing-N2-Dimethylgua-26-Gua27"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26N10O18P3R2",
        "id": "cpd28557",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-Dimethylgua-26-Gua27",
        "notes": [
            "GC"
        ],
        "pka": "1:28:10.37;1:29:9.75;1:33:12.89;1:34:12.29;1:38:3.02;1:42:2.47;1:44:1.73",
        "pkb": "1:27:-0.18;1:33:-3.87;1:34:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-Methylgua-26-Gua27",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-Methylgua-26-Gua27",
            "MetaCyc: tRNA-Containing-N2-Methylgua-26-Gua27"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24N10O18P3R2",
        "id": "cpd28558",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-Methylgua-26-Gua27",
        "notes": [
            "GC"
        ],
        "pka": "1:28:10.41;1:29:9.80;1:32:12.89;1:33:12.29;1:37:3.02;1:41:2.47;1:43:1.73",
        "pkb": "1:27:-0.35;1:32:-3.87;1:33:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-Methylguanine-10",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-Methylguanine-10",
            "AraCyc: tRNA-Containing-N2-Methylguanine-10",
            "CornCyc: tRNA-Containing-N2-Methylguanine-10",
            "MetaCyc: tRNA-Containing-N2-Methylguanine-10",
            "SoyCyc: tRNA-Containing-N2-Methylguanine-10"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd28559",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-Methylguanine-10",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.06;1:17:12.59;1:20:3.00;1:24:2.39",
        "pkb": "1:12:-1.32;1:13:0.47;1:14:-5.35;1:17:-3.87;1:26:-4.58",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-Methylguanine-26",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-Methylguanine-26",
            "MetaCyc: tRNA-Containing-N2-Methylguanine-26"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd28560",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-Methylguanine-26",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.06;1:17:12.59;1:20:3.00;1:24:2.39",
        "pkb": "1:12:-1.32;1:13:0.47;1:14:-5.35;1:17:-3.87;1:26:-4.58",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-Methylguanine-6",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-Methylguanine-6",
            "MetaCyc: tRNA-Containing-N2-Methylguanine-6"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O11P2R2",
        "id": "cpd28561",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-Methylguanine-6",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.06;1:17:12.59;1:20:3.00;1:24:2.39",
        "pkb": "1:12:-1.32;1:13:0.47;1:14:-5.35;1:17:-3.87;1:26:-4.58",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-dimethylguanine-10",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-dimethylguanine-10",
            "AraCyc: tRNA-Containing-N2-dimethylguanine-10",
            "CornCyc: tRNA-Containing-N2-dimethylguanine-10",
            "MetaCyc: tRNA-Containing-N2-dimethylguanine-10",
            "SoyCyc: tRNA-Containing-N2-dimethylguanine-10"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N5O11P2R2",
        "id": "cpd28562",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-dimethylguanine-10",
        "notes": [
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        ],
        "pka": "1:15:9.96;1:18:12.59;1:21:3.00;1:25:2.40",
        "pkb": "1:13:0.53;1:14:-5.24;1:16:-0.72;1:18:-3.87;1:27:-4.48",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-N2-dimethylguanine-26",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-N2-dimethylguanine-26",
            "MetaCyc: tRNA-Containing-N2-dimethylguanine-26"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N5O11P2R2",
        "id": "cpd28563",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-N2-dimethylguanine-26",
        "notes": [
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        "pka": "1:15:9.96;1:18:12.59;1:21:3.00;1:25:2.40",
        "pkb": "1:13:0.53;1:14:-5.24;1:16:-0.72;1:18:-3.87;1:27:-4.48",
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        "source": "Primary Database"
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        "abbreviation": "tRNA-Containing-N7-Methylguanine-46",
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        "aliases": [
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            "AraCyc: tRNA-Containing-N7-Methylguanine-46",
            "CornCyc: tRNA-Containing-N7-Methylguanine-46",
            "EcoCyc: tRNA-Containing-N7-Methylguanine-46",
            "MetaCyc: tRNA-Containing-N7-Methylguanine-46",
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "tRNA-Containing-N7-Methylguanine-46",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-Thionucleotide",
        "abstract_compound": null,
        "aliases": [
            "AraCyc: tRNA-Containing-Thionucleotide",
            "CornCyc: tRNA-Containing-Thionucleotide",
            "EcoCyc: tRNA-Containing-Thionucleotide",
            "MetaCyc: tRNA-Containing-Thionucleotide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "mass": 10000000.0,
        "name": "tRNA-Containing-Thionucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "tRNA-Dihydrouridines",
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        "aliases": [
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            "BrachyCyc: tRNA-Dihydrouridines",
            "EcoCyc: tRNA-Dihydrouridines",
            "MetaCyc: tRNA-Dihydrouridines"
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "tRNA-Dihydrouridines",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Holder",
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        "aliases": [
            "AraCyc: tRNA-Holder",
            "CornCyc: tRNA-Holder",
            "EcoCyc: tRNA-Holder",
            "MaizeCyc: tRNA-Holder",
            "MetaCyc: tRNA-Holder"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O19P3R5",
        "id": "cpd28567",
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "tRNA-Holder",
        "notes": [
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        "pka": "1:16:13.55;1:17:13.07;1:18:12.59;1:21:2.82;1:23:2.06;1:25:1.51",
        "pkb": "1:16:-3.62;1:17:-3.67;1:18:-3.67;1:27:-3.85;1:28:-4.45",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Ile2",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: tRNA-Ile2",
            "MetaCyc: tRNA-Ile2"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "mass": 10000000.0,
        "name": "tRNA-Ile2",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Introns",
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        "aliases": [
            "Name: tRNA-Introns",
            "AraCyc: tRNA-Introns",
            "CornCyc: tRNA-Introns",
            "MaizeCyc: tRNA-Introns",
            "MetaCyc: tRNA-Introns",
            "PoplarCyc: tRNA-Introns"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28569",
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        "mass": 10000000.0,
        "name": "tRNA-Introns",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-N1-methylpseudouridine-54",
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        "aliases": [
            "Name: tRNA-N1-methylpseudouridine-54",
            "MetaCyc: tRNA-N1-methylpseudouridine-54"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd28570",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-N1-methylpseudouridine-54",
        "notes": [
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        "pka": "1:11:9.64;1:13:13.10;1:16:2.99;1:20:2.39",
        "pkb": "1:13:-3.67;1:14:-4.61;1:23:-3.97",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-PreQ0",
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        "aliases": [
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            "MetaCyc: tRNA-PreQ0"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "tRNA-PreQ0",
        "notes": [
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        ],
        "pka": "1:16:10.80;1:18:12.60;1:21:3.04;1:25:2.49",
        "pkb": "1:14:-5.03;1:15:1.84;1:18:-3.87;1:27:-4.33",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-archaeosine",
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        "aliases": [
            "Name: tRNA-archaeosine",
            "MetaCyc: tRNA-archaeosine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N6O11P2R2",
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        "mass": 10000000.0,
        "name": "tRNA-archaeosine",
        "notes": [
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        "pka": "1:17:10.92;1:19:12.60;1:22:3.09;1:26:2.59",
        "pkb": "1:13:9.39;1:15:-4.94;1:16:2.07;1:19:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C(N)=[NH2+])c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-containing-5-CarbMeAminome-2-ThioU",
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        "aliases": [
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            "EcoCyc: tRNA-containing-5-CarbMeAminome-2-ThioU",
            "MaizeCyc: tRNA-containing-5-CarbMeAminome-2-ThioU",
            "MetaCyc: tRNA-containing-5-CarbMeAminome-2-ThioU"
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        "charge": -2,
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        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "tRNA-containing-5-CarbMeAminome-2-ThioU",
        "notes": [
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        "pka": "1:14:7.78;1:17:1.34;1:18:12.84;1:20:3.01;1:24:2.42",
        "pkb": "1:13:9.11;1:18:-3.81;1:19:-3.11",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]CC(=O)[O-])c(=O)[nH]c2=S)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-containing-5Me-uridine54",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-containing-5Me-uridine54",
            "AraCyc: tRNA-containing-5Me-uridine54",
            "CornCyc: tRNA-containing-5Me-uridine54",
            "EcoCyc: tRNA-containing-5Me-uridine54",
            "MetaCyc: tRNA-containing-5Me-uridine54"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-containing-5Me-uridine54",
        "notes": [
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        "pka": "1:11:9.96;1:13:12.83;1:16:2.99;1:20:2.39",
        "pkb": "1:13:-3.81;1:14:-4.97;1:23:-4.21",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-guanosine18",
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        "aliases": [
            "Name: tRNA-guanosine18",
            "AraCyc: tRNA-guanosine18",
            "CornCyc: tRNA-guanosine18",
            "EcoCyc: tRNA-guanosine18",
            "MetaCyc: tRNA-guanosine18",
            "PoplarCyc: tRNA-guanosine18"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "tRNA-guanosine18",
        "notes": [
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        ],
        "pka": "1:14:10.16;1:16:12.59;1:19:3.00;1:23:2.39",
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    {
        "abbreviation": "tRNA-precursors",
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        "aliases": [
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            "AraCyc: tRNA-precursors",
            "BrachyCyc: tRNA-precursors",
            "CornCyc: tRNA-precursors",
            "EcoCyc: tRNA-precursors",
            "MetaCyc: tRNA-precursors"
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        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-precursors",
        "notes": [
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        "pka": "1:13:3.02;1:18:2.47;1:19:1.73;1:32:12.75;1:33:13.35",
        "pkb": "1:23:-3.85;1:24:-4.45;1:32:-3.67;1:33:-3.67",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](*)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-pseudouridine-31",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-pseudouridine-31",
            "MetaCyc: tRNA-pseudouridine-31"
        ],
        "charge": -2,
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "tRNA-pseudouridine-31",
        "notes": [
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        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-pseudouridine-38-39",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: tRNA-pseudouridine-38-39"
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        "mass": 10000000.0,
        "name": "tRNA-pseudouridine-38-39",
        "notes": [
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        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-pseudouridine-38-40",
        "abstract_compound": null,
        "aliases": [
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            "AraCyc: tRNA-pseudouridine-38-40",
            "CornCyc: tRNA-pseudouridine-38-40",
            "EcoCyc: tRNA-pseudouridine-38-40",
            "MaizeCyc: tRNA-pseudouridine-38-40",
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        "mass": 10000000.0,
        "name": "tRNA-pseudouridine-38-40",
        "notes": [
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        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
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    },
    {
        "abbreviation": "tRNA-pseudouridine-54",
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        "aliases": [
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            "MetaCyc: tRNA-pseudouridine-54"
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        "mass": 10000000.0,
        "name": "tRNA-pseudouridine-54",
        "notes": [
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        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-pseudouridine13",
        "abstract_compound": null,
        "aliases": [
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            "EcoCyc: tRNA-pseudouridine13",
            "MetaCyc: tRNA-pseudouridine13",
            "SoyCyc: tRNA-pseudouridine13"
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        "comprised_of": null,
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        "formula": "C9H10N2O12P2R2",
        "id": "cpd28581",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-pseudouridine13",
        "notes": [
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        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-pseudouridine32",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-pseudouridine32",
            "EcoCyc: tRNA-pseudouridine32",
            "MetaCyc: tRNA-pseudouridine32",
            "SoyCyc: tRNA-pseudouridine32"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28582",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-pseudouridine32",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-3.67;1:13:-4.76;1:22:-4.07",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-pseudouridine55",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-pseudouridine55",
            "EcoCyc: tRNA-pseudouridine55",
            "MetaCyc: tRNA-pseudouridine55",
            "SoyCyc: tRNA-pseudouridine55"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28583",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-pseudouridine55",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-3.67;1:13:-4.76;1:22:-4.07",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-pseudouridine65",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-pseudouridine65",
            "EcoCyc: tRNA-pseudouridine65",
            "MetaCyc: tRNA-pseudouridine65",
            "SoyCyc: tRNA-pseudouridine65"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28584",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-pseudouridine65",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.79;1:11:8.66;1:12:13.46;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-3.67;1:13:-4.76;1:22:-4.07",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridine-38-39",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-uridine-38-39",
            "MetaCyc: tRNA-uridine-38-39"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28585",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridine-38-39",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridine-38-40",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-uridine-38-40",
            "AraCyc: tRNA-uridine-38-40",
            "CornCyc: tRNA-uridine-38-40",
            "EcoCyc: tRNA-uridine-38-40",
            "MaizeCyc: tRNA-uridine-38-40",
            "MetaCyc: tRNA-uridine-38-40"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28586",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridine-38-40",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridine13",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-uridine13",
            "EcoCyc: tRNA-uridine13",
            "MetaCyc: tRNA-uridine13",
            "SoyCyc: tRNA-uridine13"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28587",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridine13",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridine32",
        "abstract_compound": null,
        "aliases": [
            "EcoCyc: tRNA-uridine32",
            "MetaCyc: tRNA-uridine32",
            "SoyCyc: tRNA-uridine32"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28588",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridine32",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:20:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridine34",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-uridine34",
            "AraCyc: tRNA-uridine34",
            "CornCyc: tRNA-uridine34",
            "EcoCyc: tRNA-uridine34",
            "MetaCyc: tRNA-uridine34"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28589",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridine34",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridine55",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-uridine55",
            "EcoCyc: tRNA-uridine55",
            "MetaCyc: tRNA-uridine55",
            "SoyCyc: tRNA-uridine55"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28590",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridine55",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridine65",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-uridine65",
            "EcoCyc: tRNA-uridine65",
            "MetaCyc: tRNA-uridine65",
            "SoyCyc: tRNA-uridine65"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28591",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridine65",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-uridines",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-uridines",
            "MetaCyc: tRNA-uridines"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28592",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-uridines",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-with-7-aminomethyl-7-deazaguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-with-7-aminomethyl-7-deazaguanine",
            "CornCyc: tRNA-with-7-aminomethyl-7-deazaguanine",
            "EcoCyc: tRNA-with-7-aminomethyl-7-deazaguanine",
            "MaizeCyc: tRNA-with-7-aminomethyl-7-deazaguanine",
            "MetaCyc: tRNA-with-7-aminomethyl-7-deazaguanine",
            "PoplarCyc: tRNA-with-7-aminomethyl-7-deazaguanine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N5O11P2R2",
        "id": "cpd28593",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-with-7-aminomethyl-7-deazaguanine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.01;1:18:12.60;1:21:2.93;1:25:2.37",
        "pkb": "1:13:8.35;1:14:-5.06;1:15:3.71;1:18:-3.87;1:27:-4.36",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH3+])c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-with-ribothymidine-54",
        "abstract_compound": null,
        "aliases": [
            "ChlamyCyc: tRNA-with-ribothymidine-54",
            "MetaCyc: tRNA-with-ribothymidine-54"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28594",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-with-ribothymidine-54",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-with-uridine-54",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-with-uridine-54",
            "AraCyc: tRNA-with-uridine-54",
            "ChlamyCyc: tRNA-with-uridine-54",
            "CornCyc: tRNA-with-uridine-54",
            "EcoCyc: tRNA-with-uridine-54",
            "MetaCyc: tRNA-with-uridine-54"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10N2O12P2R2",
        "id": "cpd28595",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-with-uridine-54",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.70;1:13:12.83;1:15:2.99;1:19:2.39",
        "pkb": "1:12:-5.40;1:13:-3.81;1:22:-4.29",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAs",
            "AraCyc: tRNAs",
            "BrachyCyc: tRNAs",
            "CornCyc: tRNAs",
            "EcoCyc: tRNAs",
            "MetaCyc: tRNAs"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd28596",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.73;1:18:1.98;1:19:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNAs-Asp-with-queuosine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAs-Asp-with-queuosine; tRNAs-with-queuine",
            "EcoCyc: tRNAs-Asp-with-queuosine",
            "MetaCyc: tRNAs-Asp-with-queuosine; tRNAs-with-queuine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22N5O13P2R2",
        "id": "cpd28597",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs-Asp-with-queuosine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.01;1:23:14.80;1:24:13.39;1:25:12.53;1:27:2.93;1:32:2.37",
        "pkb": "1:19:6.88;1:20:3.74;1:23:-3.33;1:24:-3.46;1:25:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]C3C=C[C@H](O)[C@@H]3O)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNAs-Containing-N6-Methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAs-Containing-N6-Methyladenine",
            "MetaCyc: tRNAs-Containing-N6-Methyladenine"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13N5O10P2R2",
        "id": "cpd28598",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs-Containing-N6-Methyladenine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.61;1:17:12.59;1:19:2.37;1:23:2.02",
        "pkb": "1:12:-5.77;1:13:4.78;1:14:-7.88;1:15:-1.09;1:17:-3.87;1:25:-5.00",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNAs-containing-epoxy-quenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAs-containing-epoxy-quenosine",
            "EcoCyc: tRNAs-containing-epoxy-quenosine",
            "MetaCyc: tRNAs-containing-epoxy-quenosine",
            "PoplarCyc: tRNAs-containing-epoxy-quenosine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22N5O14P2R2",
        "id": "cpd28599",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs-containing-epoxy-quenosine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.00;1:23:14.43;1:24:13.09;1:25:12.44;1:27:2.93;1:32:2.37",
        "pkb": "1:19:6.90;1:20:3.74;1:23:-3.48;1:24:-3.64;1:25:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]C3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNAs-with-CCA",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAs-with-CCA",
            "AraCyc: tRNAs-with-CCA",
            "BrachyCyc: tRNAs-with-CCA",
            "ChlamyCyc: tRNAs-with-CCA",
            "CornCyc: tRNAs-with-CCA",
            "MetaCyc: tRNAs-with-CCA"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H34N11O21P3R",
        "id": "cpd28600",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs-with-CCA",
        "notes": [
            "GC"
        ],
        "pka": "1:13:2.73;1:18:1.98;1:19:1.43",
        "pkb": "1:47:3.65;1:54:4.24;1:62:-2.03;1:63:5.02;1:64:-7.46",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNAs-with-glutamylated-queuosine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAs-with-glutamylated-queuosine",
            "EcoCyc: tRNAs-with-glutamylated-queuosine",
            "MetaCyc: tRNAs-with-glutamylated-queuosine"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27N6O16P2R2",
        "id": "cpd28601",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs-with-glutamylated-queuosine",
        "notes": [
            "GC"
        ],
        "pka": "1:27:11.02;1:30:3.95;1:32:12.60;1:35:1.35;1:36:2.97;1:41:2.41",
        "pkb": "1:24:5.46;1:25:9.23;1:32:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(CNC3C=C[C@H]([NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H]3O)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNAs-with-queuosine",
        "abstract_compound": null,
        "aliases": [
            "CornCyc: tRNAs-with-queuosine",
            "EcoCyc: tRNAs-with-queuosine",
            "MetaCyc: tRNAs-with-queuosine",
            "PoplarCyc: tRNAs-with-queuosine"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22N5O13P2R2",
        "id": "cpd28602",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs-with-queuosine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.01;1:23:14.80;1:24:13.39;1:25:12.53;1:27:2.93;1:32:2.37",
        "pkb": "1:19:6.88;1:20:3.74;1:23:-3.33;1:24:-3.46;1:25:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C[NH2+]C3C=C[C@H](O)[C@@H]3O)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-methoxy-C60-meroacyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-methoxy-C60-meroacyl-[acp]; trans-18-CP-37-Mex-38-Me-C60-ACPs",
            "BrachyCyc: trans-18-CP-37-Mex-38-Me-C60-ACPs",
            "MaizeCyc: trans-18-CP-37-Mex-38-Me-C60-ACPs",
            "MetaCyc: trans-18-CP-37-Mex-38-Me-C60-ACPs",
            "PoplarCyc: trans-18-CP-37-Mex-38-Me-C60-ACPs",
            "SoyCyc: trans-18-CP-37-Mex-38-Me-C60-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H142N3O10PR2S",
        "id": "cpd28603",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-methoxy-C60-meroacyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:75:15.89;1:76:15.32;1:78:12.69;1:90:1.87",
        "pkb": "1:59:-4.13;1:77:-2.01;1:78:-3.81;1:86:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-cis-5-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-cis-5-dienoyl-CoA",
            "AraCyc: trans-2-cis-5-dienoyl-CoA",
            "CornCyc: trans-2-cis-5-dienoyl-CoA",
            "MetaCyc: trans-2-cis-5-dienoyl-CoA",
            "PlantCyc: trans-2-cis-5-dienoyl-CoA",
            "SoyCyc: trans-2-cis-5-dienoyl-CoA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H37N7O17P3RS",
        "id": "cpd28604",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trans-2-cis-5-dienoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "*/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-keto-C61-meroacyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-keto-C61-meroacyl-[acp]; trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs",
            "BrachyCyc: trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs",
            "MetaCyc: trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs",
            "SoyCyc: trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H140N3O10PR2S",
        "id": "cpd28605",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-keto-C61-meroacyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:75:15.89;1:76:15.32;1:78:12.69;1:83:18.58;1:90:1.87",
        "pkb": "1:77:-2.01;1:78:-3.81;1:86:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-3-cis-5-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-3-cis-5-dienoyl-CoA",
            "AraCyc: trans-3-cis-5-dienoyl-CoA",
            "CornCyc: trans-3-cis-5-dienoyl-CoA",
            "MetaCyc: trans-3-cis-5-dienoyl-CoA",
            "PlantCyc: trans-3-cis-5-dienoyl-CoA",
            "SoyCyc: trans-3-cis-5-dienoyl-CoA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H37N7O17P3RS",
        "id": "cpd28606",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trans-3-cis-5-dienoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "*/C=C\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta18-37-hydroxy-20,38-dimethyl-C58:1-[acp]; a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp]; trans-D18-37-OH-38-Me-C58-1-ACPs",
            "BrachyCyc: trans-D18-37-OH-38-Me-C58-1-ACPs",
            "MaizeCyc: trans-D18-37-OH-38-Me-C58-1-ACPs",
            "MetaCyc: trans-D18-37-OH-38-Me-C58-1-ACPs",
            "PoplarCyc: trans-D18-37-OH-38-Me-C58-1-ACPs",
            "SoyCyc: trans-D18-37-OH-38-Me-C58-1-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H138N3O10PR2S",
        "id": "cpd28607",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:59:19.08;1:73:15.89;1:74:15.32;1:76:12.69;1:88:1.87",
        "pkb": "1:59:-0.97;1:75:-2.05;1:76:-3.81;1:84:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCC/C=C/C(C)CCCCCCCCCCCCCCCC(O)C(C)CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta11-C30:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-delta11-C30:2-[acp]; trans-D2-cis-D11-melissoyl-ACPs",
            "BrachyCyc: trans-D2-cis-D11-melissoyl-ACPs",
            "MaizeCyc: trans-D2-cis-D11-melissoyl-ACPs",
            "MetaCyc: trans-D2-cis-D11-melissoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H80N3O9PR2S",
        "id": "cpd28608",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta11-C30:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:44:15.87;1:45:15.31;1:47:12.69;1:52:18.58;1:59:1.87",
        "pkb": "1:46:-2.01;1:47:-3.81;1:55:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta13-C32:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-delta13-C32:2-[acp]; trans-D2-cis-D13-lacceroyl-ACPs",
            "BrachyCyc: trans-D2-cis-D13-lacceroyl-ACPs",
            "MaizeCyc: trans-D2-cis-D13-lacceroyl-ACPs",
            "MetaCyc: trans-D2-cis-D13-lacceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H84N3O9PR2S",
        "id": "cpd28609",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta13-C32:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:46:15.87;1:47:15.31;1:49:12.69;1:54:18.58;1:61:1.87",
        "pkb": "1:48:-2.01;1:49:-3.81;1:57:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta15-C34:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-delta15-C34:2-[acp]; trans-D2-cis-D15-gheddoyl-ACPs",
            "BrachyCyc: trans-D2-cis-D15-gheddoyl-ACPs",
            "MaizeCyc: trans-D2-cis-D15-gheddoyl-ACPs",
            "MetaCyc: trans-D2-cis-D15-gheddoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H88N3O9PR2S",
        "id": "cpd28610",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta15-C34:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:47:15.87;1:48:15.31;1:50:12.69;1:55:18.58;1:62:1.87",
        "pkb": "1:49:-2.01;1:50:-3.81;1:58:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta17-C36:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-delta17-C36:2-[acp]; trans-D2-cis-D17-C36-ACPs",
            "BrachyCyc: trans-D2-cis-D17-C36-ACPs",
            "MaizeCyc: trans-D2-cis-D17-C36-ACPs",
            "MetaCyc: trans-D2-cis-D17-C36-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H92N3O9PR2S",
        "id": "cpd28611",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta17-C36:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:50:15.87;1:51:15.31;1:53:12.69;1:58:18.58;1:65:1.87",
        "pkb": "1:52:-2.01;1:53:-3.81;1:61:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta19-C38:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-delta19-C38:2-[acp]; trans-D2-cis-D19-C38-ACPs",
            "BrachyCyc: trans-D2-cis-D19-C38-ACPs",
            "MaizeCyc: trans-D2-cis-D19-C38-ACPs",
            "MetaCyc: trans-D2-cis-D19-C38-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H96N3O9PR2S",
        "id": "cpd28612",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta19-C38:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:52:15.87;1:53:15.31;1:55:12.69;1:60:18.58;1:67:1.87",
        "pkb": "1:54:-2.01;1:55:-3.81;1:63:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta21-C40:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-delta21-C40:2-[acp]; trans-D2-cis-D21-C40-ACPs",
            "MetaCyc: trans-D2-cis-D21-C40-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H100N3O9PR2S",
        "id": "cpd28613",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta21-C40:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:54:15.87;1:55:15.31;1:57:12.69;1:62:18.58;1:69:1.87",
        "pkb": "1:56:-2.01;1:57:-3.81;1:65:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta5-C24:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (2E,5Z)-tetracosa-2,5-dienoyl-[acp]; a trans-delta2-cis-delta5-C24:2-[acp]; trans-D2-cis-D5-lignoceroyl-ACPs",
            "BrachyCyc: trans-D2-cis-D5-lignoceroyl-ACPs",
            "MaizeCyc: trans-D2-cis-D5-lignoceroyl-ACPs",
            "MetaCyc: trans-D2-cis-D5-lignoceroyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H68N3O9PR2S",
        "id": "cpd28614",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta5-C24:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:38:15.86;1:39:15.30;1:41:12.69;1:46:18.58;1:53:1.87",
        "pkb": "1:40:-2.01;1:41:-3.81;1:49:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta7-C26:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (2E,7Z)-hexacosa-2,7-dienoyl-[acp]; a trans-delta2-cis-delta7-C26:2-[acp]; trans-D2-cis-D7-cerotoyl-ACPs",
            "BrachyCyc: trans-D2-cis-D7-cerotoyl-ACPs",
            "MaizeCyc: trans-D2-cis-D7-cerotoyl-ACPs",
            "MetaCyc: trans-D2-cis-D7-cerotoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H72N3O9PR2S",
        "id": "cpd28615",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta7-C26:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:40:15.89;1:41:15.32;1:43:12.69;1:48:18.58;1:55:1.87",
        "pkb": "1:42:-2.01;1:43:-3.81;1:51:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-delta9-C28:2-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-delta9-C28:2-[acp]; trans-D2-cis-D9-montanoyl-ACPs",
            "BrachyCyc: trans-D2-cis-D9-montanoyl-ACPs",
            "MaizeCyc: trans-D2-cis-D9-montanoyl-ACPs",
            "MetaCyc: trans-D2-cis-D9-montanoyl-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H76N3O9PR2S",
        "id": "cpd28616",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-delta9-C28:2-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:42:15.87;1:43:15.31;1:45:12.69;1:50:18.58;1:57:1.87",
        "pkb": "1:44:-2.01;1:45:-3.81;1:53:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta11,23-C42:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta11,23-C42:3-[acp]; trans-D2-cis-cis-D11-23-C42-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D11-23-C42-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D11-23-C42-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D11-23-C42-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H102N3O9PR2S",
        "id": "cpd28617",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta11,23-C42:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:56:15.87;1:57:15.31;1:59:12.69;1:64:18.58;1:71:1.87",
        "pkb": "1:58:-2.01;1:59:-3.81;1:67:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta11,29-C48:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta11,29-C48:3-[acp]; trans-D2-cis-cis-D11-29-C48-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D11-29-C48-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D11-29-C48-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D11-29-C48-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H114N3O9PR2S",
        "id": "cpd28618",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta11,29-C48:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:62:15.87;1:63:15.31;1:65:12.69;1:70:18.58;1:77:1.87",
        "pkb": "1:64:-2.01;1:65:-3.81;1:73:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta13,25-C44:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta13,25-C44:3-[acp]; trans-D2-cis-cis-D13-25-C44-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D13-25-C44-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D13-25-C44-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D13-25-C44-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H106N3O9PR2S",
        "id": "cpd28619",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta13,25-C44:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:58:15.87;1:59:15.31;1:61:12.69;1:66:18.58;1:73:1.87",
        "pkb": "1:60:-2.01;1:61:-3.81;1:69:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta13,31-C50:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta13,31-C50:3-[acp]; trans-D2-cis-cis-D13-31-C50-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D13-31-C50-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D13-31-C50-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D13-31-C50-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H118N3O9PR2S",
        "id": "cpd28620",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta13,31-C50:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:64:15.87;1:65:15.31;1:67:12.69;1:72:18.58;1:79:1.87",
        "pkb": "1:66:-2.01;1:67:-3.81;1:75:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta15,27-C46:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta15,27-C46:3-[acp]; trans-D2-cis-cis-D15-27-C46-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D15-27-C46-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D15-27-C46-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D15-27-C46-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H110N3O9PR2S",
        "id": "cpd28621",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta15,27-C46:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:60:15.87;1:61:15.31;1:63:12.69;1:68:18.58;1:75:1.87",
        "pkb": "1:62:-2.01;1:63:-3.81;1:71:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta15,33-C52:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta15,33-C52:3-[acp]; trans-D2-cis-cis-D15-33-C52-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D15-33-C52-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D15-33-C52-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D15-33-C52-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H122N3O9PR2S",
        "id": "cpd28622",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta15,33-C52:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:66:15.87;1:67:15.31;1:69:12.69;1:74:18.58;1:81:1.87",
        "pkb": "1:68:-2.01;1:69:-3.81;1:77:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta17,29-C48:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta17,29-C48:3-[acp]; trans-D2-cis-cis-D17-29-C48-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D17-29-C48-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D17-29-C48-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D17-29-C48-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H114N3O9PR2S",
        "id": "cpd28623",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta17,29-C48:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:62:15.87;1:63:15.31;1:65:12.69;1:70:18.58;1:77:1.87",
        "pkb": "1:64:-2.01;1:65:-3.81;1:73:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta17,35-C54:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta17,35-C54:3-[acp]; trans-D2-cis-cis-D17-35-C54-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D17-35-C54-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D17-35-C54-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D17-35-C54-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H126N3O9PR2S",
        "id": "cpd28624",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta17,35-C54:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:68:15.87;1:69:15.31;1:71:12.69;1:76:18.58;1:83:1.87",
        "pkb": "1:70:-2.01;1:71:-3.81;1:79:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta19,31-C50:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta19,31-C50:3-[acp]; trans-D2-cis-cis-D19-31-C50-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D19-31-C50-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D19-31-C50-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D19-31-C50-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H118N3O9PR2S",
        "id": "cpd28625",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta19,31-C50:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:64:15.87;1:65:15.31;1:67:12.69;1:72:18.58;1:79:1.87",
        "pkb": "1:66:-2.01;1:67:-3.81;1:75:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta19,37-C56:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta19,37-C56:3-[acp]; trans-D2-cis-cis-D19-37-C56-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D19-37-C56-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D19-37-C56-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D19-37-C56-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H130N3O9PR2S",
        "id": "cpd28626",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta19,37-C56:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:70:15.87;1:71:15.31;1:73:12.69;1:78:18.58;1:85:1.87",
        "pkb": "1:72:-2.01;1:73:-3.81;1:81:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta21,39-C58:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta21,39-C58:3-[acp]; trans-D2-cis-cis-D21-39-C58-3-ACPs; trans-D2-cis-cis-D21-39-C58-3-acyl-carrier-protein",
            "BrachyCyc: trans-D2-cis-cis-D21-39-C58-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D21-39-C58-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D21-39-C58-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C72H134N3O9PR2S",
        "id": "cpd28627",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta21,39-C58:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:72:15.87;1:73:15.31;1:75:12.69;1:80:18.58;1:87:1.87",
        "pkb": "1:74:-2.01;1:75:-3.81;1:83:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-5,17-C36:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-5,17-C36:3-[acp]; a trans-delta2-cis,cis-5,17-C36:3-[acyl-carrier-protein]; trans-D2-cis-cis-D5-17-C36-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D5-17-C36-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D5-17-C36-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D5-17-C36-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H90N3O9PR2S",
        "id": "cpd28628",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-5,17-C36:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:50:15.86;1:51:15.30;1:53:12.69;1:58:18.58;1:65:1.87",
        "pkb": "1:52:-2.01;1:53:-3.81;1:61:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta5,23-C42:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta5,23-C42:3-[acp]; a trans-delta2-cis,cis-delta5,23-C42:3-[acyl-carrier-protein]; trans-D2-cis-cis-D5-23-C42-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D5-23-C42-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D5-23-C42-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D5-23-C42-3-ACPs"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C56H102N3O9PR2S",
        "id": "cpd28629",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta5,23-C42:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:56:15.86;1:57:15.30;1:59:12.69;1:64:18.58;1:71:1.87",
        "pkb": "1:58:-2.01;1:59:-3.81;1:67:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis-cis-delta7-19-C38:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis-cis-delta7-19-C38:3-[acp]; a trans-delta2-cis-cis-delta7-19-C38:3-[acyl-carrier-protein]; trans-D2-cis-cis-D7-19-C38-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D7-19-C38-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D7-19-C38-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D7-19-C38-3-ACPs"
        ],
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H94N3O9PR2S",
        "id": "cpd28630",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis-cis-delta7-19-C38:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:52:15.89;1:53:15.32;1:55:12.69;1:60:18.58;1:67:1.87",
        "pkb": "1:54:-2.01;1:55:-3.81;1:63:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-delta7,25-C44:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta7,25-C44:3-[acp]; a trans-delta2-cis,cis-delta7,25-C44:3-[acyl-carrier-protein]; trans-D2-cis-cis-D7-25-C44-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D7-25-C44-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D7-25-C44-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D7-25-C44-3-ACPs"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H106N3O9PR2S",
        "id": "cpd28631",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta7,25-C44:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:58:15.89;1:59:15.32;1:61:12.69;1:66:18.58;1:73:1.87",
        "pkb": "1:60:-2.01;1:61:-3.81;1:69:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta2-cis,cis-9,21-C40:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-9,21-C40:3-[acp]; a trans-delta2-cis,cis-9,21-C40:3-[acyl-carrier-protein]; trans-D2-cis-cis-D9-21-C40-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D9-21-C40-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D9-21-C40-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D9-21-C40-3-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H98N3O9PR2S",
        "id": "cpd28632",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-9,21-C40:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:54:15.87;1:55:15.31;1:57:12.69;1:62:18.58;1:69:1.87",
        "pkb": "1:56:-2.01;1:57:-3.81;1:65:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC/C=C\\CCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "a trans-delta2-cis,cis-delta9,27-C46:3-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta2-cis,cis-delta9,27-C46:3-[acp]; a trans-delta2-cis,cis-delta9,27-C46:3-[acyl-carrier-protein]; trans-D2-cis-cis-D9-27-C46-3-ACPs",
            "BrachyCyc: trans-D2-cis-cis-D9-27-C46-3-ACPs",
            "MaizeCyc: trans-D2-cis-cis-D9-27-C46-3-ACPs",
            "MetaCyc: trans-D2-cis-cis-D9-27-C46-3-ACPs"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H110N3O9PR2S",
        "id": "cpd28633",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta2-cis,cis-delta9,27-C46:3-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:60:15.87;1:61:15.31;1:63:12.69;1:68:18.58;1:75:1.87",
        "pkb": "1:62:-2.01;1:63:-3.81;1:71:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC/C=C\\CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp]; trans-D20-39-OH-40-Me-C60-1-ACPs",
            "MetaCyc: trans-D20-39-OH-40-Me-C60-1-ACPs",
            "SoyCyc: trans-D20-39-OH-40-Me-C60-1-ACPs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H142N3O10PR2S",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp]",
        "notes": [
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        "pka": "1:61:19.08;1:75:15.89;1:76:15.32;1:78:12.69;1:90:1.87",
        "pkb": "1:61:-0.97;1:77:-2.05;1:78:-3.81;1:86:7.42",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCC/C=C/C(C)CCCCCCCCCCCCCCCCC(O)C(C)CCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-eicos-2-enoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a (2E)-icos-2-enoyl-[acp]; a trans-eicos-2-enoyl-[acp]; trans-delta2-arachidoyl-ACPs",
            "MetaCyc: trans-delta2-arachidoyl-ACPs"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H62N3O9PR2S",
        "id": "cpd28635",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-eicos-2-enoyl-[acp]",
        "notes": [
            "GC"
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        "pka": "1:34:15.87;1:35:15.31;1:37:12.69;1:42:18.58;1:49:1.87",
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        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
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        "abbreviation": "a trans-docos-2-enoyl-[acp]",
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        "aliases": [
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            "MetaCyc: trans-delta2-behenoyl-ACPs"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H66N3O9PR2S",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-docos-2-enoyl-[acp]",
        "notes": [
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        "pka": "1:36:15.87;1:37:15.31;1:39:12.69;1:44:18.58;1:51:1.87",
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        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a trans-tetracos-2-enoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: a trans-tetracos-2-enoyl-[acp]; trans-delta2-lignoceroyl-ACPs",
            "MetaCyc: trans-delta2-lignoceroyl-ACPs"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H70N3O9PR2S",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a trans-tetracos-2-enoyl-[acp]",
        "notes": [
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        "pka": "1:38:15.87;1:39:15.31;1:41:12.69;1:46:18.58;1:53:1.87",
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        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCCC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-keto-meroacyl-pks13",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: trans-keto-meroacyl-pks13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trans-keto-meroacyl-pks13",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "trans-keto-meroacyl-pks13-ks",
        "abstract_compound": null,
        "aliases": [
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28639",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trans-keto-meroacyl-pks13-ks",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-methoxy-meroacyl-pks13",
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        "aliases": [
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28640",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trans-methoxy-meroacyl-pks13",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-methoxy-meroacyl-pks13-ks",
        "abstract_compound": null,
        "aliases": [
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28641",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trans-methoxy-meroacyl-pks13-ks",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trypsins",
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        "aliases": [
            "MetaCyc: trypsins"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28642",
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        "is_core": 1,
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        "mass": 10000000.0,
        "name": "trypsins",
        "notes": null,
        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "type-IV-prepillin",
        "abstract_compound": null,
        "aliases": [
            "Name: type-IV-prepillin",
            "EcoCyc: type-IV-prepillin",
            "MetaCyc: type-IV-prepillin"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "type-IV-prepillin",
        "notes": null,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "all-trans-undecaprenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: all-trans-undecaprenyl; all-trans-undecaprenyl group",
            "AraCyc: undecaprenyl",
            "BrachyCyc: undecaprenyl",
            "ChlamyCyc: undecaprenyl",
            "CornCyc: undecaprenyl",
            "MetaCyc: undecaprenyl"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 751.316,
        "name": "all-trans-undecaprenyl",
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        "pka": "",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "viral-precursor-polyprotein",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: viral-precursor-polyprotein"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "viral-precursor-polyprotein",
        "notes": null,
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        "source": "Primary Database"
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    {
        "abbreviation": "viral-precursor-polyprotein-fragments",
        "abstract_compound": null,
        "aliases": [
            "Name: viral-precursor-polyprotein-fragments",
            "MetaCyc: viral-precursor-polyprotein-fragments"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Acylglycero-Phosphocholines",
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            "BrachyCyc: 1-Acylglycero-Phosphocholines",
            "ChlamyCyc: 1-Acylglycero-Phosphocholines",
            "MaizeCyc: 1-Acylglycero-Phosphocholines",
            "RiceCyc: 1-Acylglycero-Phosphocholines",
            "SorghumCyc: 1-Acylglycero-Phosphocholines"
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        "charge": 0,
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        "mass": 10000000.0,
        "name": "1-Acylglycero-Phosphocholines",
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        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "14-ALPHA-D-GALACTURONIDE",
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        "aliases": [
            "Name: 14-ALPHA-D-GALACTURONIDE",
            "BrachyCyc: 14-ALPHA-D-GALACTURONIDE",
            "ChlamyCyc: 14-ALPHA-D-GALACTURONIDE",
            "MaizeCyc: 14-ALPHA-D-GALACTURONIDE"
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        "mass": 10000000.0,
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        "notes": null,
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        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "(1,4-alpha-D-galacturonide)n-1",
        "abstract_compound": null,
        "aliases": [
            "Name: (1,4-alpha-D-galacturonide)n-1",
            "ChlamyCyc: 14-ALPHA-D-GALACTURONIDEN-1"
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(1,4-alpha-D-galacturonide)n-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(1, 4-beta-D-xylan)n",
        "abstract_compound": null,
        "aliases": [
            "Name: (1, 4-beta-D-xylan)n; 1, 4-beta-D-xylan+1",
            "AraCyc: 14-BETA-D-XYLANN1"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(1, 4-beta-D-xylan)n",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "14-BETA-D-XYLANS",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-BETA-D-XYLANS",
            "BrachyCyc: 14-BETA-D-XYLANS",
            "MaizeCyc: 14-BETA-D-XYLANS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28651",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "14-BETA-D-XYLANS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,3-di-H-dipicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-di-H-dipicolinate; 2,3-dihydrodipicolinate; L-2,3-dihydrodipicolinate; dihydrodipicolinate",
            "RiceCyc: 2,3-dihydrodipicolinate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO4",
        "id": "cpd28652",
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        "is_cofactor": 0,
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        "mass": 169.137,
        "name": "2,3-di-H-dipicolinate",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "2-amino-3-carboxymuconate semialdehyde",
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        "aliases": [
            "Name: 2-amino-3-carboxymuconate semialdehyde; 2-amino-3-carboxymuconate-6-semialdehyde; ACS",
            "ChlamyCyc: 2-AMINO-3-CARBOXYMUCONATE_SEMIALDEHYDE",
            "RiceCyc: 2-AMINO-3-CARBOXYMUCONATE_SEMIALDEHYDE",
            "SorghumCyc: 2-AMINO-3-CARBOXYMUCONATE_SEMIALDEHYDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO5",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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        "mass": 185.136,
        "name": "2-amino-3-carboxymuconate semialdehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-deoxyglucose",
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        "aliases": [
            "Name: 2-deoxyglucose",
            "ChlamyCyc: 2-DEOXYGLUCOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O5",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 164.158,
        "name": "2-deoxyglucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxymalonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxymalonate; tartronate",
            "PlantCyc: 2-HYDROXYMALONATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2O5",
        "id": "cpd28655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 118.046,
        "name": "2-hydroxymalonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-Oxo-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-Acids",
            "AraCyc: 2-Oxo-Acids",
            "BrachyCyc: 2-Oxo-Acids",
            "ChlamyCyc: 2-Oxo-Acids",
            "MaizeCyc: 2-Oxo-Acids",
            "PlantCyc: 2-Oxo-Acids"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28656",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Oxo-Acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "23-dihydrodipicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 23-dihydrodipicolinate",
            "PlantCyc: 23-dihydrodipicolinate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO4",
        "id": "cpd28657",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.137,
        "name": "23-dihydrodipicolinate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "3,4-dihydrobenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydrobenzoic acid; 3,4-dihydroxybenzoate; Pca; protocatechuate; protocatechuic acid",
            "RiceCyc: 3,4-DIHYDROXYBENZOATE",
            "iAbaylyiv4: 3,4-DIHYDROXYBENZOATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6O4",
        "id": "cpd28658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.122,
        "name": "3,4-dihydrobenzoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-acetoacetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetoacetyl-CoA",
            "ChlamyCyc: 3-ACETOACETYL-COA",
            "RiceCyc: 3-ACETOACETYL-COA",
            "SorghumCyc: 3-ACETOACETYL-COA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40N7O18P3S",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 851.608,
        "name": "3-acetoacetyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-amino-propanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-propanal",
            "RiceCyc: 3-AMINO-PROPANAL",
            "SorghumCyc: 3-AMINO-PROPANAL"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7NO",
        "id": "cpd28660",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 73.094,
        "name": "3-amino-propanal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-HYDROXYACYL-COA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-HYDROXYACYL-COA",
            "ChlamyCyc: 3-HYDROXYACYL-COA",
            "RiceCyc: 3-HYDROXYACYL-COA",
            "SorghumCyc: 3-HYDROXYACYL-COA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-HYDROXYACYL-COA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-Hydroxy-Flavonoids",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-Flavonoids",
            "BrachyCyc: 3-Hydroxy-Flavonoids",
            "MaizeCyc: 3-Hydroxy-Flavonoids",
            "PoplarCyc: 3-Hydroxy-Flavonoids",
            "RiceCyc: 3-Hydroxy-Flavonoids",
            "SorghumCyc: 3-Hydroxy-Flavonoids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28662",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-Hydroxy-Flavonoids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-OHMYRISTOYL-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-OHMYRISTOYL-ACP",
            "RiceCyc: 3-OHMYRISTOYL-ACP",
            "SorghumCyc: 3-OHMYRISTOYL-ACP",
            "iAbaylyiv4: 3-OHMYRISTOYL-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28663",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-OHMYRISTOYL-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,5,7,3',4'-pentahydroflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,3',4'-pentahydroflavone",
            "RiceCyc: 35734-PENTAHYDROXYFLAVONE",
            "SorghumCyc: 35734-PENTAHYDROXYFLAVONE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10O7",
        "id": "cpd28664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.24,
        "name": "3,5,7,3',4'-pentahydroflavone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA; 4-hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA",
            "PlantCyc: 4-HYDROXY-ETCETERA-HYDROXYPROPIONYL-COA",
            "iAbaylyiv4: 4-HYDROXY-ETCETERA-HYDROXYPROPIONYL-COA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H46N7O20P3S",
        "id": "cpd28665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.721,
        "name": "3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-O-methylflavonoids",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-methylflavonoids",
            "SoyCyc: 4-O-methylflavonoids"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28666",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-O-methylflavonoids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5,10-methenyl-THF",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-methenyl-THF; 5,10-methenyltetrahydrofolate; CH-THF; anhydroleucovorin; methenyl-H4F; methenyl-THF; methenyl-tetrahydrofolate; n5-n10-CH-THF; n5-n10-methenyltetrahydrofolate",
            "RiceCyc: 5,10-methenyl-thf"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N7O6",
        "id": "cpd28667",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.437,
        "name": "5,10-methenyl-THF",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "510-methenyl-thf",
        "abstract_compound": null,
        "aliases": [
            "Name: 510-methenyl-thf",
            "PlantCyc: 510-methenyl-thf"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N7O6",
        "id": "cpd28668",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.437,
        "name": "510-methenyl-thf",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "55-DITHIO-BIS2-NITROBENZOIC-ACID",
        "abstract_compound": null,
        "aliases": [
            "Name: 55-DITHIO-BIS2-NITROBENZOIC-ACID",
            "PlantCyc: 55-DITHIO-BIS2-NITROBENZOIC-ACID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H8N2O8S2",
        "id": "cpd28669",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.346,
        "name": "55-DITHIO-BIS2-NITROBENZOIC-ACID",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate",
            "BrachyCyc: 5Z13E-15S-11-ALPHA15-DIHYDROXY-9-O",
            "ChlamyCyc: 5Z13E-15S-11-ALPHA15-DIHYDROXY-9-O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O5",
        "id": "cpd28670",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.47,
        "name": "(5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-(alpha-D-glucosaminyl)-1D-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol",
            "BrachyCyc: 6-ALPHA-D-GLUCOSAMINYL-1D-MYO-INOSIT"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24NO10",
        "id": "cpd28671",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.322,
        "name": "6-(alpha-D-glucosaminyl)-1D-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-DIAZO-5-OXO-L-NORLEUCINE",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-DIAZO-5-OXO-L-NORLEUCINE",
            "PlantCyc: 6-DIAZO-5-OXO-L-NORLEUCINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N3O3",
        "id": "cpd28672",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.155,
        "name": "6-DIAZO-5-OXO-L-NORLEUCINE",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "7,8-dihydropteroate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydropteroate; H2Pte; dihydropterate; dihydropteroate",
            "RiceCyc: 7,8-dihydropteroate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14N6O3",
        "id": "cpd28673",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.303,
        "name": "7,8-dihydropteroate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID",
            "AraCyc: 7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID",
            "BrachyCyc: 7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID",
            "SoyCyc: 7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd28674",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID",
        "notes": null,
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        "pkb": "",
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        "formula": "C12H8O4",
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        "abbreviation": "99-DI-CIS-ZETA-CAROTENE",
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            "RiceCyc: A-GLYCOPROTEIN-WITH-THE-OLIGOSACCHARIDE-",
            "SorghumCyc: A-GLYCOPROTEIN-WITH-THE-OLIGOSACCHARIDE-"
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        "deltagerr": 10000000.0,
        "formula": null,
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            "iAbaylyiv4: ACETOACETYL-S-ACP"
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            "MetaCyc: ALLO-THR"
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            "SorghumCyc: ANOTHER-STRANGE-GROUP"
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        "abbreviation": "ARCB-MONOMER",
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        "name": "ATOC-MONOMER",
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        "source": "Secondary Database"
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        "abbreviation": "ATOS-MONOMER",
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        "aliases": [
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        "abbreviation": "Alkylphosphonates",
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            "EcoCyc: Alkylphosphonates",
            "MetaCyc: Alkylphosphonates"
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            "ChlamyCyc: All-ACPs",
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            "SorghumCyc: All-ACPs"
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        "charge": 0,
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        "abbreviation": "Anions",
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            "BrachyCyc: Anions",
            "MaizeCyc: Anions"
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        "name": "Anions",
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        "aliases": [
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        "deltagerr": 10000000.0,
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        "id": "cpd28703",
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        "name": "BASS-MONOMER",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "benzyl-glucosinolate",
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        "aliases": [
            "Name: benzyl-glucosinolate; glucotropaeolin",
            "PlantCyc: BENZYL-GLUCOSINOLATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18NO9S2",
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        "mass": 409.425,
        "name": "benzyl-glucosinolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP",
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        "aliases": [
            "Name: BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP",
            "RiceCyc: BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP",
            "SorghumCyc: BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28705",
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        "mass": 10000000.0,
        "name": "BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "BETA-HYDROXYDECANOYL-ACP",
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        "aliases": [
            "Name: BETA-HYDROXYDECANOYL-ACP",
            "ChlamyCyc: BETA-HYDROXYDECANOYL-ACP",
            "RiceCyc: BETA-HYDROXYDECANOYL-ACP",
            "SorghumCyc: BETA-HYDROXYDECANOYL-ACP"
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        "formula": null,
        "id": "cpd28706",
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        "name": "BETA-HYDROXYDECANOYL-ACP",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "BETA-KETO-CIS-DELTA5-DODECENOYL-ACP",
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        "aliases": [
            "Name: BETA-KETO-CIS-DELTA5-DODECENOYL-ACP",
            "RiceCyc: BETA-KETO-CIS-DELTA5-DODECENOYL-ACP",
            "SorghumCyc: BETA-KETO-CIS-DELTA5-DODECENOYL-ACP"
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        "formula": null,
        "id": "cpd28707",
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        "mass": 10000000.0,
        "name": "BETA-KETO-CIS-DELTA5-DODECENOYL-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "BIOTINLIG-MONOMER",
        "abstract_compound": null,
        "aliases": [
            "Name: BIOTINLIG-MONOMER",
            "EcoCyc: BIOTINLIG-MONOMER"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28708",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BIOTINLIG-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "BOUND-TORT",
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        "aliases": [
            "Name: BOUND-TORT",
            "EcoCyc: BOUND-TORT"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28709",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BOUND-TORT",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "Beta-Aspartyl-Peptides",
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        "aliases": [
            "Name: Beta-Aspartyl-Peptides",
            "MetaCyc: Beta-Aspartyl-Peptides",
            "PoplarCyc: Beta-Aspartyl-Peptides",
            "SoyCyc: Beta-Aspartyl-Peptides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8N2O4R2",
        "id": "cpd28710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Beta-Aspartyl-Peptides",
        "notes": [
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        "pka": "1:8:15.04;1:13:1.52",
        "pkb": "1:7:8.40;1:9:-2.88;1:10:-7.74",
        "smiles": "*C(=O)C(*)NC(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "Bisdiphospho-myo-inositol-polyphosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisdiphospho-myo-inositol-polyphosphates",
            "BrachyCyc: Bisdiphospho-myo-inositol-polyphosphates",
            "ChlamyCyc: Bisdiphospho-myo-inositol-polyphosphates",
            "MetaCyc: Bisdiphospho-myo-inositol-polyphosphates"
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        "charge": -13,
        "comprised_of": null,
        "deltag": -1910.96,
        "deltagerr": 1.63,
        "formula": "C6H7O30P8",
        "id": "cpd28711",
        "inchikey": "GXPFHIDIIMSLOF-UHFFFAOYSA-A",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.0,
        "name": "Bisdiphospho-myo-inositol-polyphosphates",
        "notes": [
            "GC"
        ],
        "pka": "1:8:0.59;1:9:5.66;1:11:0.95;1:12:6.03;1:14:0.14;1:15:5.22;1:17:1.40;1:18:6.47",
        "pkb": "",
        "smiles": "O=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])OP(=O)([O-])O)C(OP(=O)([O-])OP(=O)([O-])[O-])C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-Terminal-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: C-Terminal-Amino-Acids",
            "AraCyc: C-Terminal-Amino-Acids"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28712",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C-Terminal-Amino-Acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C4-dicarboxylates",
        "abstract_compound": null,
        "aliases": [
            "Name: C4-dicarboxylates",
            "EcoCyc: C4-dicarboxylates",
            "MetaCyc: C4-dicarboxylates"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28713",
        "inchikey": "",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C4-dicarboxylates",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-hydroxyformononetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-hydroxyformononetin; calycosin",
            "RiceCyc: CALYCOSIN"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12O5",
        "id": "cpd28714",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.268,
        "name": "3'-hydroxyformononetin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-carboxyhex-2-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxyhex-2-enedioate; But-1-ene-1,2,4-tricarboxylate",
            "BiGG: b124tc; hacon_C; hacon_T",
            "RiceCyc: CARBOXYHEXENEDIOATE",
            "SorghumCyc: CARBOXYHEXENEDIOATE",
            "iIN800: b124tc",
            "iMM904: b124tc"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H8O6",
        "id": "cpd28715",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.137,
        "name": "3-carboxyhex-2-enedioate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CHEB-MONOMER",
        "abstract_compound": null,
        "aliases": [
            "Name: CHEB-MONOMER",
            "EcoCyc: CHEB-MONOMER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28716",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CHEB-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CHEY-MONOMER",
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        "aliases": [
            "Name: CHEY-MONOMER",
            "EcoCyc: CHEY-MONOMER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CHEY-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "chlorophyllide",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyllide; chlorophyllide a",
            "BrachyCyc: CHLOROPHYLLIDE",
            "ChlamyCyc: CHLOROPHYLLIDE",
            "RiceCyc: CHLOROPHYLLIDE",
            "SorghumCyc: CHLOROPHYLLIDE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H34MgN4O5",
        "id": "cpd28718",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.982,
        "name": "chlorophyllide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CIS-DELTA3-DECENOYL-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: CIS-DELTA3-DECENOYL-ACP",
            "RiceCyc: CIS-DELTA3-DECENOYL-ACP",
            "SorghumCyc: CIS-DELTA3-DECENOYL-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28719",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CIS-DELTA3-DECENOYL-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CIS-DELTA5-DODECENOYL-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: CIS-DELTA5-DODECENOYL-ACP",
            "RiceCyc: CIS-DELTA5-DODECENOYL-ACP",
            "SorghumCyc: CIS-DELTA5-DODECENOYL-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28720",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CIS-DELTA5-DODECENOYL-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CIS-TRANS-POLYISOPRENYL-PP",
        "abstract_compound": null,
        "aliases": [
            "Name: CIS-TRANS-POLYISOPRENYL-PP",
            "ChlamyCyc: CIS-TRANS-POLYISOPRENYL-PP",
            "RiceCyc: CIS-TRANS-POLYISOPRENYL-PP",
            "SorghumCyc: CIS-TRANS-POLYISOPRENYL-PP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28721",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CIS-TRANS-POLYISOPRENYL-PP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-coumaroyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaroyl-CoA; coumaroyl-CoA; p-coumaryl-CoA",
            "ChlamyCyc: COUMARYL-COA",
            "RiceCyc: COUMARYL-COA",
            "SorghumCyc: COUMARYL-COA",
            "iAbaylyiv4: COUMARYL-COA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H42N7O18P3S",
        "id": "cpd28722",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 913.679,
        "name": "4-coumaroyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "xyloglucan with galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: xyloglucan with galactose",
            "PlantCyc: CPD-10124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H76O39",
        "id": "cpd28723",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1241.072,
        "name": "xyloglucan with galactose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "xyloglucan with fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: xyloglucan with fucose",
            "PlantCyc: CPD-10125"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C57H96O51",
        "id": "cpd28724",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1597.355,
        "name": "xyloglucan with fucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Fe(III)-PS",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe(III)-PS; Fe(III)-phytosiderophore; iron-PS; iron-phytosiderophore",
            "PlantCyc: CPD-10134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28725",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Fe(III)-PS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "xylogalacturonan",
        "abstract_compound": null,
        "aliases": [
            "Name: xylogalacturonan",
            "BrachyCyc: CPD-10235",
            "PlantCyc: CPD-10235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H34O23",
        "id": "cpd28726",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 678.508,
        "name": "xylogalacturonan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a diamine",
        "abstract_compound": null,
        "aliases": [
            "Name: a diamine",
            "BrachyCyc: CPD-10250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28727",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a diamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-methylbutyronitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-methylbutyronitrile",
            "BrachyCyc: CPD-10276",
            "PlantCyc: CPD-10276",
            "TS_Athaliana: met437_c; met437_m; met437_p"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H9NO",
        "id": "cpd28728",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.132,
        "name": "2-hydroxy-2-methylbutyronitrile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "peonidin 3,5-diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: peonidin 3,5-diglucoside",
            "PlantCyc: CPD-10502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H33O16",
        "id": "cpd28729",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 625.559,
        "name": "peonidin 3,5-diglucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "IBA-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: IBA-CoA; indole-3-butyryl-CoA; indole-3-butyryl-Coenzyme A",
            "AraCyc: CPD-10508",
            "PlantCyc: CPD-10508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H47N8O17P3S",
        "id": "cpd28730",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 952.759,
        "name": "IBA-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-trans-indole-3-butyryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans-indole-3-butyryl-CoA; 2-trans-indole-3-butyryl-Coenzyme A",
            "AraCyc: CPD-10516",
            "PlantCyc: CPD-10516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H45N8O17P3S",
        "id": "cpd28731",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.743,
        "name": "2-trans-indole-3-butyryl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-hydroxy-indole-3-butyryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-indole-3-butyryl-CoA; 3-hydroxy-indole-3-butyryl-coenzyme A",
            "AraCyc: CPD-10517",
            "PlantCyc: CPD-10517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H47N8O18P3S",
        "id": "cpd28732",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 968.758,
        "name": "3-hydroxy-indole-3-butyryl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-keto-indole-3-butyryl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-keto-indole-3-butyryl-CoA; 3-keto-indole-3-butyryl-coenzyme A",
            "AraCyc: CPD-10518",
            "PlantCyc: CPD-10518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H45N8O18P3S",
        "id": "cpd28733",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 966.743,
        "name": "3-keto-indole-3-butyryl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "IAA-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: IAA-CoA; indole-3-acetyl-CoA; indole-3-acetyl-coenzyme A",
            "AraCyc: CPD-10519",
            "PlantCyc: CPD-10519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H51N8O17P3S",
        "id": "cpd28734",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.769,
        "name": "IAA-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Cu",
        "abstract_compound": null,
        "aliases": [
            "Name: Cu; copper",
            "BrachyCyc: CPD-10718"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cu",
        "id": "cpd28735",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 63.546,
        "name": "Cu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6, 7-dihydroxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6, 7-dihydroxycoumarin",
            "AraCyc: CPD-11681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H6O4",
        "id": "cpd28736",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.144,
        "name": "6, 7-dihydroxycoumarin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-demethyl-plastoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethyl-plastoquinol",
            "AraCyc: CPD-11713",
            "PlantCyc: CPD-11713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H80O2",
        "id": "cpd28737",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.0,
        "name": "2-demethyl-plastoquinol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "neryl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: neryl diphosphate; neryl pyrophosphate",
            "PlantCyc: CPD-12216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17O7P2",
        "id": "cpd28738",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.188,
        "name": "neryl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "neryl cation",
        "abstract_compound": null,
        "aliases": [
            "Name: neryl cation",
            "PlantCyc: CPD-12227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19",
        "id": "cpd28739",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.26,
        "name": "neryl cation",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "alpha-monothioglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-monothioglycerol",
            "PlantCyc: CPD-12238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28740",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-monothioglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dithiolthreitol",
        "abstract_compound": null,
        "aliases": [
            "Name: dithiolthreitol",
            "PlantCyc: CPD-12239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28741",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "dithiolthreitol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "MnCl2",
        "abstract_compound": null,
        "aliases": [
            "Name: MnCl2",
            "PlantCyc: CPD-12240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28742",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "MnCl2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ZnSO4",
        "abstract_compound": null,
        "aliases": [
            "Name: ZnSO4",
            "PlantCyc: CPD-12241"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28743",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ZnSO4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-12666",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12666",
            "MaizeCyc: CPD-12666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28744",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12666",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,4-DHBA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-DHBA; 3,4-dihydroxybenzoate; 3,4-dihydroxybenzoic acid; 4,5-dihydroxybenzoic acid; 4-carboxy-1,2-dihydroxybenzene; benzoic acid, 3,4-dihydroxy-; catechol-4-carboxylic acid; protocatechuate; protocatechuic acid",
            "AraCyc: CPD-12743",
            "PlantCyc: CPD-12743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6O4",
        "id": "cpd28745",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.122,
        "name": "3,4-DHBA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "para-nitrophenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: para-nitrophenyl phosphate",
            "PlantCyc: CPD-12754"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H4NO6P",
        "id": "cpd28746",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.0,
        "name": "para-nitrophenyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-12999",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-12999",
            "MaizeCyc: CPD-12999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28747",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-12999",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+)-Xylose",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Xylose; (D)-Xylose; D-Xyl; D-Xylose; Wood sugar; aldehydo-D-xylose",
            "MaizeCyc: CPD-13038"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10O5",
        "id": "cpd28748",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.131,
        "name": "(+)-Xylose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-oxo-dihomo gamma-linolenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA; (8Z,11Z,14Z)-3-oxoicosatrienoyl-CoA; 3-oxo-dihomo gamma-linolenoyl-CoA; 3-oxodihomo gamma-linolenoyl-CoA; [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-(2-octadeca-6,9,12- trienoylsulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid",
            "MetaCyc: CPD-14404",
            "PlantCyc: CPD-14404"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -113.52,
        "deltagerr": 3.03,
        "formula": "C41H62N7O18P3S",
        "id": "cpd28749",
        "inchikey": "DJFXNRBQUUFIOS-DDQUOPDJSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1065.958,
        "name": "3-oxo-dihomo gamma-linolenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:10.12;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-dihomo gamma-linolenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxydihomo gamma-linolenoyl-CoA; (3R,8Z,11Z,14Z)-3-hydroxyicosa-8,11,14-trienoyl-CoA; (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA; 3-hydroxy-dihomo gamma-linolenoyl-CoA",
            "MetaCyc: CPD-14405",
            "PlantCyc: CPD-14405"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -102.7,
        "deltagerr": 2.95,
        "formula": "C41H64N7O18P3S",
        "id": "cpd28750",
        "inchikey": "GFVFSXUAKLZOGC-NULWUIHISA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1067.974,
        "name": "3-hydroxy-dihomo gamma-linolenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihomo gamma-linolenoyl-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,8Z,11Z,14Z)-icosa-2,8,11,14-tetraenoyl-CoA; (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; dihomo gamma-linolenoyl-2-enoyl-CoA",
            "MetaCyc: CPD-14406",
            "PlantCyc: CPD-14406"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -65.34,
        "deltagerr": 3.16,
        "formula": "C41H62N7O17P3S",
        "id": "cpd28751",
        "inchikey": "WQDZFNIBNFNRLF-XBLGNFGOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1049.959,
        "name": "dihomo gamma-linolenoyl-2-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihomo gamma-linolenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: dihomo gamma-linolenoyl-CoA",
            "AraCyc: CPD-14407",
            "CornCyc: CPD-14407",
            "PlantCyc: CPD-14407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H64N7O17P3S",
        "id": "cpd28752",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1051.975,
        "name": "dihomo gamma-linolenoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-oxo-docosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,11Z,14Z,17Z)-3-oxodocosa-5,8,11,14,17-pentaenoyl-CoA; (5Z,8Z,11Z,14Z,17Z)-3-oxodocosapentaenoyl-CoA; 3-oxo-docosapentaenoyl-CoA; 3-oxodocosapentaenoyl-CoA",
            "AraCyc: CPD-14423",
            "CornCyc: CPD-14423",
            "MetaCyc: CPD-14423",
            "PlantCyc: CPD-14423"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -73.17,
        "deltagerr": 3.46,
        "formula": "C43H62N7O18P3S",
        "id": "cpd28753",
        "inchikey": "SLYKKQSPRFJDAF-HVGANWHPSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1089.98,
        "name": "3-oxo-docosapentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:10.46;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-docosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,5Z,8Z,11Z,14Z,17Z)-3-hydroxydocosa-5,8,11,14,17-pentaenoyl-CoA; (3R,5Z,8Z,11Z,14Z,17Z)-3-hydroxydocosapentaenoyl-CoA; 3-hydroxy-docosapentaenoyl-CoA",
            "AraCyc: CPD-14424",
            "CornCyc: CPD-14424",
            "MetaCyc: CPD-14424",
            "PlantCyc: CPD-14424"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -62.36,
        "deltagerr": 3.37,
        "formula": "C43H64N7O18P3S",
        "id": "cpd28754",
        "inchikey": "KIDYDCLNVXONEF-PYBSMVOOSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1091.996,
        "name": "3-hydroxy-docosapentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:12.61;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:54:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosapentaenoyl-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,7Z,10Z,13Z,16Z,19Z)-docosa-2,7,10,13,16,19-hexaenoyl-CoA; (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; docosapentaenoyl-2-enoyl-CoA",
            "MetaCyc: CPD-14425",
            "PlantCyc: CPD-14425"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -24.99,
        "deltagerr": 3.6,
        "formula": "C43H62N7O17P3S",
        "id": "cpd28755",
        "inchikey": "HGVXUTAEZALTIG-HKHRKLHHSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1073.981,
        "name": "docosapentaenoyl-2-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.61;1:56:0.92;1:58:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:53:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "docosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: docosapentaenoyl-CoA",
            "PlantCyc: CPD-14426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H64N7O17P3S",
        "id": "cpd28756",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1075.997,
        "name": "docosapentaenoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-dehydro-3-deoxy-D-pentonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dehydro-3-deoxy-D-pentonate; 2-dehydro-3-deoxy-D-xylonate",
            "AraCyc: CPD-1783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7O5",
        "id": "cpd28757",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.115,
        "name": "2-dehydro-3-deoxy-D-pentonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-1790",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-1790",
            "AraCyc: CPD-1790",
            "BrachyCyc: CPD-1790",
            "ChlamyCyc: CPD-1790",
            "MaizeCyc: CPD-1790",
            "RiceCyc: CPD-1790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28758",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-1790",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+)-bornane-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-bornane-2,5-dione; (1R)-bornane-2,5-dione; 2,5-diketocamphane; bornanedione",
            "PlantCyc: CPD-1902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14O2",
        "id": "cpd28759",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "(+)-bornane-2,5-dione",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-butanone, 4-(methylamino)-1-(3-pyridinyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butanone, 4-(methylamino)-1-(3-pyridinyl)-; 4-(methylamino)-1-(3-pyridyl)-1-butanone; pseudooxynicotine",
            "RiceCyc: CPD-3189",
            "SorghumCyc: CPD-3189"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N2O",
        "id": "cpd28760",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.0,
        "name": "1-butanone, 4-(methylamino)-1-(3-pyridinyl)-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-succinoylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-succinoylpyridine; 4-oxo-4-(3-pyridyl)-butanoate; 4-oxo-4-(3-pyridyl)-butanoic acid; gamma-oxo-3-pyridinebutanoate; gamma-oxo-3-pyridinebutanoic acid",
            "RiceCyc: CPD-3192",
            "SorghumCyc: CPD-3192"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8NO3",
        "id": "cpd28761",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.0,
        "name": "3-succinoylpyridine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-3401",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-3401",
            "ChlamyCyc: CPD-3401",
            "PlantCyc: CPD-3401",
            "RiceCyc: CPD-3401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H14O5",
        "id": "cpd28762",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.284,
        "name": "CPD-3401",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(2,1-beta-D-fructan)",
        "abstract_compound": null,
        "aliases": [
            "Name: (2,1-beta-D-fructan); inulin",
            "AraCyc: CPD-3784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(2,1-beta-D-fructan)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ketoconazol",
        "abstract_compound": null,
        "aliases": [
            "Name: ketoconazol",
            "PlantCyc: CPD-3981",
            "SoyCyc: CPD-3981"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H31N4O4",
        "id": "cpd28764",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.0,
        "name": "ketoconazol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5-hydroxy-1,4-naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-1,4-naphthoquinone; juglone",
            "PlantCyc: CPD-4041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H3O3",
        "id": "cpd28765",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.132,
        "name": "5-hydroxy-1,4-naphthoquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1",
            "PlantCyc: CPD-4281",
            "RiceCyc: CPD-4281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17O5",
        "id": "cpd28766",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.307,
        "name": "7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2",
            "PlantCyc: CPD-4283",
            "RiceCyc: CPD-4283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19O5",
        "id": "cpd28767",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.323,
        "name": "7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1",
            "PlantCyc: CPD-4284",
            "RiceCyc: CPD-4284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17O5",
        "id": "cpd28768",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.307,
        "name": "7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2",
            "PlantCyc: CPD-4285",
            "RiceCyc: CPD-4285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17O5",
        "id": "cpd28769",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.307,
        "name": "7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(S)-3-Hydroxy-3-methylglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-Hydroxy-3-methylglutarate; (S)-3-Hydroxy-3-methylglutaric acid; (S)-Meglutol",
            "ChlamyCyc: CPD-516"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5",
        "id": "cpd28770",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.142,
        "name": "(S)-3-Hydroxy-3-methylglutarate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-5163",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-5163",
            "AraCyc: CPD-5163",
            "BrachyCyc: CPD-5163",
            "ChlamyCyc: CPD-5163",
            "CornCyc: CPD-5163",
            "PlantCyc: CPD-5163"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C120H198N2O37P2",
        "id": "cpd28771",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2322.0,
        "name": "CPD-5163",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "KSCN",
        "abstract_compound": null,
        "aliases": [
            "Name: KSCN; potassium thiocyanate",
            "PlantCyc: CPD-5381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CKNS",
        "id": "cpd28772",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 97.176,
        "name": "KSCN",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-598",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-598",
            "BrachyCyc: CPD-598",
            "DF_Athaliana: CPD-598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H7N3O3",
        "id": "cpd28773",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.0,
        "name": "CPD-598",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-6969",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-6969",
            "PlantCyc: CPD-6969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H16N2O2",
        "id": "cpd28774",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.304,
        "name": "CPD-6969",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-7020",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-7020",
            "PlantCyc: CPD-7020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H5NO3",
        "id": "cpd28775",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 91.066,
        "name": "CPD-7020",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-7049",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-7049",
            "PlantCyc: CPD-7049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3NO4",
        "id": "cpd28776",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.105,
        "name": "CPD-7049",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA",
            "ChlamyCyc: CPD-7256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28777",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(3S,5R,6R)-5,6-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,5R,6R)-5,6-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al",
            "RiceCyc: CPD-7281",
            "SorghumCyc: CPD-7281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28778",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(3S,5R,6R)-5,6-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-7382",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-7382",
            "PlantCyc: CPD-7382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9O3",
        "id": "cpd28779",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.135,
        "name": "CPD-7382",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a methylated acceptor",
        "abstract_compound": null,
        "aliases": [
            "Name: a methylated acceptor",
            "PlantCyc: CPD-7622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28780",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a methylated acceptor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a non methylated acceptor",
        "abstract_compound": null,
        "aliases": [
            "Name: a non methylated acceptor",
            "PlantCyc: CPD-7623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28781",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a non methylated acceptor",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(-)-linalool",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-linalool; (R)-linalol; (R)-linalool; linalo\u00c3\u0083\u00c2\u00b6l",
            "AraCyc: CPD-7985"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O",
        "id": "cpd28782",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.252,
        "name": "(-)-linalool",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NiSO4",
        "abstract_compound": null,
        "aliases": [
            "Name: NiSO4; nickel sulphate",
            "AraCyc: CPD-8005",
            "PlantCyc: CPD-8005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "NiO4S",
        "id": "cpd28783",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.758,
        "name": "NiSO4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "galactosyl sequoyitol",
        "abstract_compound": null,
        "aliases": [
            "Name: galactosyl sequoyitol",
            "RiceCyc: CPD-8071",
            "SorghumCyc: CPD-8071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H24O11",
        "id": "cpd28784",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.326,
        "name": "galactosyl sequoyitol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-deoxygalactonojirimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-deoxygalactonojirimycin",
            "PlantCyc: CPD-8072"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO4",
        "id": "cpd28785",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.173,
        "name": "1-deoxygalactonojirimycin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cPMP",
        "abstract_compound": null,
        "aliases": [
            "Name: cPMP; cyclic pyranopterin monophosphate; precursor Z",
            "ChlamyCyc: CPD-8111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N5O8P",
        "id": "cpd28786",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.215,
        "name": "cPMP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-84",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-84",
            "DF_Athaliana: CPD-84",
            "PlantCyc: CPD-84",
            "RiceCyc: CPD-84",
            "SorghumCyc: CPD-84"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O6PS",
        "id": "cpd28787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.183,
        "name": "CPD-84",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "xyloglucan oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: xyloglucan oligosaccharide",
            "BrachyCyc: CPD-8527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "xyloglucan oligosaccharide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "a dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: a dinucleotide",
            "RiceCyc: CPD-8584",
            "SorghumCyc: CPD-8584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O13P2R2",
        "id": "cpd28789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a dinucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "manganese chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: manganese chloride",
            "AraCyc: CPD-8604",
            "PlantCyc: CPD-8604"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl2Mn",
        "id": "cpd28790",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 125.844,
        "name": "manganese chloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosyl-proteoglycan",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosyl-proteoglycan",
            "BrachyCyc: CPD-8622",
            "ChlamyCyc: CPD-8622",
            "RiceCyc: CPD-8622",
            "SorghumCyc: CPD-8622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28791",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosyl-proteoglycan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-8650",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8650",
            "PlantCyc: CPD-8650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10NO6",
        "id": "cpd28792",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.189,
        "name": "CPD-8650",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-8743",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-8743",
            "PlantCyc: CPD-8743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd28793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "CPD-8743",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "alpha-selinene",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-selinene",
            "PlantCyc: CPD-8786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd28794",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.0,
        "name": "alpha-selinene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-D-glucosaminyl group",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-D-glucosaminyl group",
            "BrachyCyc: CPD-8944",
            "ChlamyCyc: CPD-8944",
            "PlantCyc: CPD-8944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15NO6",
        "id": "cpd28795",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.225,
        "name": "N-acetyl-beta-D-glucosaminyl group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "TDP-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-glucose",
            "PlantCyc: CPD-9191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H24N2O16P2",
        "id": "cpd28796",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TDP-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "conhydrinone",
        "abstract_compound": null,
        "aliases": [
            "Name: conhydrinone",
            "PlantCyc: CPD-9427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16NO",
        "id": "cpd28797",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.213,
        "name": "conhydrinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "oligomeric urushiol",
        "abstract_compound": null,
        "aliases": [
            "Name: oligomeric urushiol",
            "PlantCyc: CPD-9597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O2",
        "id": "cpd28798",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 949.448,
        "name": "oligomeric urushiol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,4-dihydroxycinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxycinnamate; 2,4-dihydroxycinnamicacid",
            "AraCyc: CPD-9800",
            "BrachyCyc: CPD-9800",
            "MaizeCyc: CPD-9800",
            "PlantCyc: CPD-9800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8O4",
        "id": "cpd28799",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.16,
        "name": "2,4-dihydroxycinnamate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5,8-dihydroxypsoralen",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,8-dihydroxypsoralen",
            "PlantCyc: CPD-9808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H6O5",
        "id": "cpd28800",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.165,
        "name": "5,8-dihydroxypsoralen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "8-hydroxybergapten",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxybergapten",
            "PlantCyc: CPD-9811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8O5",
        "id": "cpd28801",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.192,
        "name": "8-hydroxybergapten",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(-)-heliannuol A",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-heliannuol A; 2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocine-3,8-diol; 7R,11-heliannane-5-10S-diol",
            "PlantCyc: CPD-9876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O3",
        "id": "cpd28802",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.337,
        "name": "(-)-heliannuol A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(-)-curcuquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-curcuquinone; 2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione",
            "PlantCyc: CPD-9877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O2",
        "id": "cpd28803",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.322,
        "name": "(-)-curcuquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(-)-curcuhydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-curcuhydroquinone",
            "PlantCyc: CPD-9878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O2",
        "id": "cpd28804",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.338,
        "name": "(-)-curcuhydroquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+)-heliannuol D",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-heliannuol D; (5R)-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol; 7R,10R-heliannae-5,11-diol",
            "PlantCyc: CPD-9879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O3",
        "id": "cpd28805",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.337,
        "name": "(+)-heliannuol D",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(3R,5S)-5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,5S)-5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol; 8S*,11-heliann-7(14)-ene-5, 10R*-diol; heliannuol C",
            "PlantCyc: CPD-9880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
        "id": "cpd28806",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.321,
        "name": "(3R,5S)-5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,2,6,9-tetramethyl-3,6-dihydro-2H-1-benzoxocine-3,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,6,9-tetramethyl-3,6-dihydro-2H-1-benzoxocine-3,8-diol; heliannuol C hypothetical precursor",
            "PlantCyc: CPD-9882"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
        "id": "cpd28807",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.321,
        "name": "2,2,6,9-tetramethyl-3,6-dihydro-2H-1-benzoxocine-3,8-diol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one; 5-hydroxy-8-(1-hydroxyisopropyl)-3,11-dimethyl-7-; heliespirone B",
            "PlantCyc: CPD-9883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24O4",
        "id": "cpd28808",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.352,
        "name": "(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(2S,5R)-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-8-ene-7,10-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5R)-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-8-ene-7,10-dione; heliespirone B hypothetical precursor",
            "PlantCyc: CPD-9884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O4",
        "id": "cpd28809",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.336,
        "name": "(2S,5R)-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-8-ene-7,10-dione",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(2S,4R,5R)-4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4R,5R)-4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione; heliespirone C",
            "PlantCyc: CPD-9885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O4",
        "id": "cpd28810",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.321,
        "name": "(2S,4R,5R)-4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+)-heliannuol F",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-heliannuol F; (2R,5S)-7-hydroxy-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-4-one; 5,11-dihydroxy-7S,10R-heliannane-8-one",
            "PlantCyc: CPD-9886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O4",
        "id": "cpd28811",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.321,
        "name": "(+)-heliannuol F",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(-)-heliannuol E",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-heliannuol E; (2R,4R)-4-ethenyl-2-(2-hydroxypropan-2-yl)-7-methyl-3,4-dihydro-2H-1-benzopyran-6-ol; 8R,10R-heliann-7(14)-ene-5,11-diol",
            "PlantCyc: CPD-9887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
        "id": "cpd28812",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.321,
        "name": "(-)-heliannuol E",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+)-heliannuol K",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-heliannuol K; (6R)-8-hydroxy-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-3-one; 5-hydroxy-7R,11-heliannan-10-one",
            "PlantCyc: CPD-9888"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
        "id": "cpd28813",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.321,
        "name": "(+)-heliannuol K",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD-9943",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-9943",
            "PlantCyc: CPD-9943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12O",
        "id": "cpd28814",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.204,
        "name": "CPD-9943",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(1R,2S)-(-)-ephedrine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-(-)-ephedrine; ephedrine",
            "PlantCyc: CPD-9952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15NO",
        "id": "cpd28815",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.235,
        "name": "(1R,2S)-(-)-ephedrine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "medium-chain ester",
        "abstract_compound": null,
        "aliases": [
            "Name: medium-chain ester",
            "BrachyCyc: CPD-9966",
            "PlantCyc: CPD-9966"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28816",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "medium-chain ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "glucose-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: glucose-1-phosphate",
            "AraCyc: CPD0-1030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11O9P",
        "id": "cpd28817",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "glucose-1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "8-anilino-1-naphthalenesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-anilino-1-naphthalenesulfonate; 8-anilino-1-naphthalenesulfonic acid",
            "PlantCyc: CPD0-1323"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12NO3S",
        "id": "cpd28818",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.0,
        "name": "8-anilino-1-naphthalenesulfonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-chloro-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-L-alanine; beta-chloro-L-alanine",
            "PlantCyc: CPD0-1334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6ClNO2",
        "id": "cpd28819",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 123.539,
        "name": "3-chloro-L-alanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tris-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: tris-acetate",
            "PlantCyc: CPD0-1383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H12NO3",
        "id": "cpd28820",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.144,
        "name": "tris-acetate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tris maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: tris maleate",
            "PlantCyc: CPD0-1384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H12NO3",
        "id": "cpd28821",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.144,
        "name": "tris maleate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,4,-dihydroxybutylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,-dihydroxybutylphosphonate",
            "PlantCyc: CPD0-1459"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10O5P",
        "id": "cpd28822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "3,4,-dihydroxybutylphosphonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-methylaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylaspartate",
            "AraCyc: CPD0-1543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28823",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-methylaspartate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) and tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",
        "abstract_compound": null,
        "aliases": [
            "Name: three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) and tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",
            "EcoCyc: CPD0-2288",
            "MetaCyc: CPD0-2288"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1825.76,
        "deltagerr": 16.13,
        "formula": "C111H167N21O58",
        "id": "cpd28824",
        "inchikey": "MOAQLSSYVFCVCB-UHFFFAOYSA-H",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2729.693,
        "name": "three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) and tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",
        "notes": [
            "GC"
        ],
        "pka": "1:146:3.96;1:147:4.25;1:150:4.65;1:170:3.41;1:171:3.70;1:173:1.82;1:175:3.02",
        "pkb": "1:112:9.53",
        "smiles": "CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C5OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC5C4NC(C)=O)C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C7NC(C)=O)C(O)C6NC(C)=O)C(O)C3NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TDP-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-rhamnose",
            "PlantCyc: CPD0-943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H27N2O14P2",
        "id": "cpd28825",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.361,
        "name": "TDP-rhamnose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD1A0-6100",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD1A0-6100; S-ACP 6-(1'-hydroxy-3',5'-dioxo-2'-(3''-oxobutanoyl)cyclohexyl)-3,5-dioxohexanethioate; intermediate1",
            "DF_Athaliana: CPD1A0-6100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28826",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD1A0-6100",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "CPD1A0-6102",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD1A0-6102; S-ACP 6-(1',5'-dihydroxy-3'-oxo-2'-(3''-oxobutanoyl)cyclohexyl)-3,5-dioxohexanethioate; intermediate2",
            "DF_Athaliana: CPD1A0-6102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28827",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD1A0-6102",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "S-ACP 6-(3'-hydroxy-2'-(3''-oxobutanoyl)phenyl)-3,5-dioxohexanethioate",
        "abstract_compound": null,
        "aliases": [
            "Name: S-ACP 6-(3'-hydroxy-2'-(3''-oxobutanoyl)phenyl)-3,5-dioxohexanethioate; intermediate3",
            "AraCyc: CPD1A0-6103"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28828",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "S-ACP 6-(3'-hydroxy-2'-(3''-oxobutanoyl)phenyl)-3,5-dioxohexanethioate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD1F-92",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD1F-92",
            "AraCyc: CPD1F-92",
            "ChlamyCyc: CPD1F-92",
            "PlantCyc: CPD1F-92",
            "RiceCyc: CPD1F-92",
            "SorghumCyc: CPD1F-92"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O3",
        "id": "cpd28829",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 250.337,
        "name": "CPD1F-92",
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        "pkb": "",
        "smiles": "",
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    },
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        "abbreviation": "copalyl diphosphate",
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        "aliases": [
            "Name: copalyl diphosphate; copalyl-PP",
            "AraCyc: CPD1F-93"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H38O7P2",
        "id": "cpd28830",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 464.474,
        "name": "copalyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD1G-1530",
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        "aliases": [
            "Name: CPD1G-1530",
            "MaizeCyc: CPD1G-1530"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28831",
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        "mass": 10000000.0,
        "name": "CPD1G-1530",
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        "aliases": [
            "Name: arachidoyl-CoA",
            "BrachyCyc: CPD1G-567",
            "MaizeCyc: CPD1G-567",
            "PoplarCyc: CPD1G-567",
            "SoyCyc: CPD1G-567"
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        "formula": "C41H70N7O17P3S",
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        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "4',5,6,7-tetrahydroxyisoflavone",
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            "Name: 4',5,6,7-tetrahydroxyisoflavone",
            "PlantCyc: CPD2GG-5210"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H10O6",
        "id": "cpd28833",
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        "is_cofactor": 0,
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        "name": "4',5,6,7-tetrahydroxyisoflavone",
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    },
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        "abbreviation": "7-methoxy, 4',5,6,7-tetrahydroxyisoflavone",
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        "aliases": [
            "Name: 7-methoxy, 4',5,6,7-tetrahydroxyisoflavone",
            "PlantCyc: CPD2GG-5213"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12O6",
        "id": "cpd28834",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 300.267,
        "name": "7-methoxy, 4',5,6,7-tetrahydroxyisoflavone",
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        "pka": "",
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        "smiles": "",
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    },
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        "abbreviation": "6-methoxy, 4',5,6,7-tetrahydroxyisoflavone",
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        "aliases": [
            "Name: 6-methoxy, 4',5,6,7-tetrahydroxyisoflavone",
            "PlantCyc: CPD2GG-5214"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12O6",
        "id": "cpd28835",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 300.267,
        "name": "6-methoxy, 4',5,6,7-tetrahydroxyisoflavone",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "aliases": [
            "Name: alfalone",
            "PlantCyc: CPD2GG-5217"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H16O5",
        "id": "cpd28836",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 300.31,
        "name": "alfalone",
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        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-hydroxyflavone",
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        "aliases": [
            "Name: 6-hydroxyflavone",
            "PlantCyc: CPD2GG-5218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H12O5",
        "id": "cpd28837",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 272.257,
        "name": "6-hydroxyflavone",
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    },
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        "abbreviation": "4'-methoxy, 2,6,7-trihydroxyisoflavone",
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        "aliases": [
            "Name: 4'-methoxy, 2,6,7-trihydroxyisoflavone",
            "PlantCyc: CPD2GG-5223"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H14O6",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 302.283,
        "name": "4'-methoxy, 2,6,7-trihydroxyisoflavone",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4'-methoxy, 6,7-dihydroxyisoflavone",
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        "aliases": [
            "Name: 4'-methoxy, 6,7-dihydroxyisoflavone",
            "PlantCyc: CPD2GG-5224"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H14O5",
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        "is_cofactor": 0,
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        "name": "4'-methoxy, 6,7-dihydroxyisoflavone",
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    },
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        "abbreviation": "4',2,6,7-tetrahydroxyisoflavone",
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            "Name: 4',2,6,7-tetrahydroxyisoflavone",
            "PlantCyc: CPD2GG-5228"
        ],
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        "comprised_of": null,
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        "formula": "C15H12O6",
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        "name": "4',2,6,7-tetrahydroxyisoflavone",
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        "source": "Secondary Database"
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            "Name: CPD2GG-5240",
            "PlantCyc: CPD2GG-5240"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H46O6",
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        "name": "CPD2GG-5240",
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        "aliases": [
            "Name: bayogenin",
            "PlantCyc: CPD2GG-5241"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H48O5",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 488.706,
        "name": "bayogenin",
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        "source": "Secondary Database"
    },
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        "abbreviation": "soyasapogenol E",
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        "aliases": [
            "Name: soyasapogenol E",
            "PlantCyc: CPD2GG-5242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H48O3",
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        "linked_compound": null,
        "mass": 456.707,
        "name": "soyasapogenol E",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "soyasapogenol B",
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        "aliases": [
            "Name: soyasapogenol B",
            "PlantCyc: CPD2GG-5245"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O3",
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        "linked_compound": null,
        "mass": 458.723,
        "name": "soyasapogenol B",
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        "source": "Secondary Database"
    },
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        "abbreviation": "3-glc, 28-ara-rha-xyl medicagenic acid",
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        "aliases": [
            "Name: 3-glc, 28-ara-rha-xyl medicagenic acid",
            "PlantCyc: CPD2GG-5253"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H82O23",
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        "linked_compound": null,
        "mass": 1075.206,
        "name": "3-glc, 28-ara-rha-xyl medicagenic acid",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-glc, 28-glc medicagenic acid",
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        "aliases": [
            "Name: 3-glc, 28-glc medicagenic acid",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 826.974,
        "name": "3-glc, 28-glc medicagenic acid",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-glc, 28-glc-malonyl medicagenic acid",
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        "aliases": [
            "Name: 3-glc, 28-glc-malonyl medicagenic acid",
            "PlantCyc: CPD2GG-5255"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H68O19",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 913.021,
        "name": "3-glc, 28-glc-malonyl medicagenic acid",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-glc-glc-medicagenic acid",
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        "aliases": [
            "Name: 3-glc-glc-medicagenic acid",
            "PlantCyc: CPD2GG-5256"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H66O16",
        "id": "cpd28848",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 826.974,
        "name": "3-glc-glc-medicagenic acid",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-glc-glc-rha, 28-glc medicagenic acid",
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        "aliases": [
            "Name: 3-glc-glc-rha, 28-glc medicagenic acid",
            "PlantCyc: CPD2GG-5257"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd28849",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 1135.258,
        "name": "3-glc-glc-rha, 28-glc medicagenic acid",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "3-glc-ara, 28-glc hederagenin",
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        "aliases": [
            "Name: 3-glc-ara, 28-glc hederagenin",
            "PlantCyc: CPD2GG-5260"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H74O18",
        "id": "cpd28850",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 927.091,
        "name": "3-glc-ara, 28-glc hederagenin",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-glc-glc-glc, 23-ara, 28-ara-rha-xyl zhanic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-glc-glc-glc, 23-ara, 28-ara-rha-xyl zhanic acid",
            "PlantCyc: CPD2GG-5261"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "3-glc-glc-glc, 23-ara, 28-ara-rha-xyl zhanic acid",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-rha-gal-glc soyasapogenol B",
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        "aliases": [
            "Name: 3-rha-gal-glc soyasapogenol B",
            "PlantCyc: CPD2GG-5262"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H78O18",
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        "linked_compound": null,
        "mass": 943.133,
        "name": "3-rha-gal-glc soyasapogenol B",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "CPD2GG-5266",
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        "aliases": [
            "Name: CPD2GG-5266",
            "PlantCyc: CPD2GG-5266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_obsolete": 0,
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        "name": "CPD2GG-5266",
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        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "zanhic acid",
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        "aliases": [
            "Name: zanhic acid; zhanic acid",
            "PlantCyc: CPD2GG-5584"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd28854",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 518.689,
        "name": "zanhic acid",
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        "source": "Secondary Database"
    },
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        "abbreviation": "test2",
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        "aliases": [
            "Name: test2",
            "PlantCyc: CPD4FS-10"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd28855",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "test2",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD4FS-4",
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        "aliases": [
            "Name: CPD4FS-4",
            "AraCyc: CPD4FS-4",
            "PlantCyc: CPD4FS-4"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "CPD4FS-4",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "ent-cassa-12,15-diene",
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        "aliases": [
            "Name: ent-cassa-12,15-diene; ent-cassadiene",
            "PlantCyc: CPD4KF-0",
            "RiceCyc: CPD4KF-0"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": "C20H34",
        "id": "cpd28857",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.489,
        "name": "ent-cassa-12,15-diene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ent-isokaurene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-isokaurene",
            "RiceCyc: CPD4KF-1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd28858",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "ent-isokaurene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-Hydroxy-7-oxo-sandaracopimaradien",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-7-oxo-sandaracopimaradien; 3-Hydroxy-7-oxo-sandaracopimaradiene; oryzalexin A",
            "PlantCyc: CPD4KF-10",
            "RiceCyc: CPD4KF-10"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O2",
        "id": "cpd28859",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.456,
        "name": "3-Hydroxy-7-oxo-sandaracopimaradien",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "oryzalexin S",
        "abstract_compound": null,
        "aliases": [
            "Name: oryzalexin S",
            "PlantCyc: CPD4KF-11",
            "RiceCyc: CPD4KF-11"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O2",
        "id": "cpd28860",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "oryzalexin S",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3, 7-Dihydroxy-(+)-sandaracopimaradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3, 7-Dihydroxy-(+)-sandaracopimaradiene; oryzalexin D",
            "PlantCyc: CPD4KF-12",
            "RiceCyc: CPD4KF-12"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O2",
        "id": "cpd28861",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "3, 7-Dihydroxy-(+)-sandaracopimaradiene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "oryzalexin E",
        "abstract_compound": null,
        "aliases": [
            "Name: oryzalexin E",
            "PlantCyc: CPD4KF-13",
            "RiceCyc: CPD4KF-13"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O2",
        "id": "cpd28862",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "oryzalexin E",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD4KF-170",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD4KF-170",
            "RiceCyc: CPD4KF-170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28863",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD4KF-170",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ent-cassa-12,15-diene-3alpha-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-cassa-12,15-diene-3alpha-ol; ent-cassadiene-3alpha-ol",
            "PlantCyc: CPD4KF-185",
            "RiceCyc: CPD4KF-185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O",
        "id": "cpd28864",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "ent-cassa-12,15-diene-3alpha-ol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ent-cassa-12,15-diene-3alpha-ol-11-keto",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-cassa-12,15-diene-3alpha-ol-11-keto; ent-cassadiene-3alpha-ol-11-keto",
            "PlantCyc: CPD4KF-186",
            "RiceCyc: CPD4KF-186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O2",
        "id": "cpd28865",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.456,
        "name": "ent-cassa-12,15-diene-3alpha-ol-11-keto",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ent-cassa-12,15-diene-2,3alpha-ol-11-keto",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-cassa-12,15-diene-2,3alpha-ol-11-keto; ent-cassadiene-2,3alpha-ol-11-keto",
            "PlantCyc: CPD4KF-195",
            "RiceCyc: CPD4KF-195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O3",
        "id": "cpd28866",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.455,
        "name": "ent-cassa-12,15-diene-2,3alpha-ol-11-keto",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ent-pimaradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-pimaradiene; pimara-8(14),15-diene",
            "RiceCyc: CPD4KF-2"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd28867",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "ent-pimaradiene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-Hydroxy-7-oxy-sandaracopimaradien",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-7-oxy-sandaracopimaradien; 3-Hydroxy-7-oxy-sandaracopimaradiene; oryzalexin B",
            "PlantCyc: CPD4KF-2302",
            "RiceCyc: CPD4KF-2302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O2",
        "id": "cpd28868",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.456,
        "name": "3-Hydroxy-7-oxy-sandaracopimaradien",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,7-Dioxo-sandaracopimaradien",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-Dioxo-sandaracopimaradien; 3,7-Dioxo-sandaracopimaradiene; oryzalexin C",
            "PlantCyc: CPD4KF-2303",
            "RiceCyc: CPD4KF-2303"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O2",
        "id": "cpd28869",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.44,
        "name": "3,7-Dioxo-sandaracopimaradien",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "oryzalexin F",
        "abstract_compound": null,
        "aliases": [
            "Name: oryzalexin F",
            "PlantCyc: CPD4KF-2304",
            "RiceCyc: CPD4KF-2304"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O2",
        "id": "cpd28870",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "oryzalexin F",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3beta-Hydroxy-9beta-pimara-7,15-dien-19,6beta-olide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-Hydroxy-9beta-pimara-7,15-dien-19,6beta-olide; 3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide",
            "PlantCyc: CPD4KF-3",
            "RiceCyc: CPD4KF-3"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd28871",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "3beta-Hydroxy-9beta-pimara-7,15-dien-19,6beta-olide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1beta-hydroxy-12,15-cassadien-3,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1beta-hydroxy-12,15-cassadien-3,11-dione; phytocassane E",
            "PlantCyc: CPD4KF-32",
            "RiceCyc: CPD4KF-32"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd28872",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "1beta-hydroxy-12,15-cassadien-3,11-dione",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phytocassane A",
        "abstract_compound": null,
        "aliases": [
            "Name: phytocassane A",
            "PlantCyc: CPD4KF-33",
            "RiceCyc: CPD4KF-33"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd28873",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "phytocassane A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phytocassane B",
        "abstract_compound": null,
        "aliases": [
            "Name: phytocassane B",
            "PlantCyc: CPD4KF-34",
            "RiceCyc: CPD4KF-34"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O4",
        "id": "cpd28874",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.455,
        "name": "phytocassane B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phytocassane C",
        "abstract_compound": null,
        "aliases": [
            "Name: phytocassane C",
            "PlantCyc: CPD4KF-35",
            "RiceCyc: CPD4KF-35"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O3",
        "id": "cpd28875",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.455,
        "name": "phytocassane C",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "phytocassane D",
        "abstract_compound": null,
        "aliases": [
            "Name: phytocassane D",
            "PlantCyc: CPD4KF-36",
            "RiceCyc: CPD4KF-36"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd28876",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "phytocassane D",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "syn-CDP",
        "abstract_compound": null,
        "aliases": [
            "Name: syn-CDP; syn-copalyl diphosphate",
            "PlantCyc: CPD4KF-4",
            "RiceCyc: CPD4KF-4"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H36O7P2",
        "id": "cpd28877",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.448,
        "name": "syn-CDP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "exo-stemodene",
        "abstract_compound": null,
        "aliases": [
            "Name: exo-stemodene; stemod-13(17)-ene",
            "RiceCyc: CPD4KF-5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd28878",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "exo-stemodene",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ent-sandaracopimaradiene-3alpha-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-sandaracopimaradiene-3alpha-ol; hydroxy-sandaracopimaradiene",
            "PlantCyc: CPD4KF-57",
            "RiceCyc: CPD4KF-57"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O",
        "id": "cpd28879",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "ent-sandaracopimaradiene-3alpha-ol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "endo-stemarene",
        "abstract_compound": null,
        "aliases": [
            "Name: endo-stemarene",
            "PlantCyc: CPD4KF-6",
            "RiceCyc: CPD4KF-6"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd28880",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "endo-stemarene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "9beta-hydroxy-pimara-7,15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta-hydroxy-pimara-7,15-diene; 9beta-pimara-7,15-diene",
            "PlantCyc: CPD4KF-7",
            "RiceCyc: CPD4KF-7"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd28881",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "9beta-hydroxy-pimara-7,15-diene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "momilactone A",
        "abstract_compound": null,
        "aliases": [
            "Name: momilactone A",
            "PlantCyc: CPD4KF-8",
            "RiceCyc: CPD4KF-8"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O3",
        "id": "cpd28882",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.424,
        "name": "momilactone A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "momilactone B",
        "abstract_compound": null,
        "aliases": [
            "Name: momilactone B",
            "PlantCyc: CPD4KF-9",
            "RiceCyc: CPD4KF-9"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd28883",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.423,
        "name": "momilactone B",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPD4LZ-113",
        "abstract_compound": null,
        "aliases": [
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        "aliases": [
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            "ChlamyCyc: CPD4LZ-25"
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            "ChlamyCyc: CPD4LZ-263"
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        "abbreviation": "CPD4LZ-5320",
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            "ChlamyCyc: CPD4LZ-5320"
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        "abbreviation": "1-18:1-2:16:0-diacylglycerol",
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        "id": "cpd28892",
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        "abbreviation": "CPD4LZ-9",
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        "aliases": [
            "Name: CPD4LZ-9",
            "ChlamyCyc: CPD4LZ-9"
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        "comprised_of": null,
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            "MaizeCyc: CPDBWI-446"
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        "deltagerr": 10000000.0,
        "formula": "C40H62",
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        "abbreviation": "3-Deoxyleucocyanidin",
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            "MaizeCyc: CPDBWI-7950"
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        "formula": "C15H14O6",
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        "name": "3-Deoxyleucocyanidin",
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        "aliases": [
            "Name: apiferol; apiforol",
            "MaizeCyc: CPDBWI-7997"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H14O5",
        "id": "cpd28896",
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        "name": "apiferol",
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        "abbreviation": "GST-cyanidin-3-glucoside",
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        "aliases": [
            "Name: GST-cyanidin-3-glucoside",
            "MaizeCyc: CPDBWI-8090"
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        "deltagerr": 10000000.0,
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        "name": "GST-cyanidin-3-glucoside",
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        "abbreviation": "docosane",
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        "aliases": [
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            "AraCyc: CPDQT-103"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "docosane",
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        "abbreviation": "2H-1-benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-",
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        "aliases": [
            "Name: 2H-1-benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-; 6-(beta-D-glucopyranosyloxy)-7-hydroxy-cumarin; eicosane; icosane; n-eicosane",
            "AraCyc: CPDQT-104"
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        "source": "Secondary Database"
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    {
        "abbreviation": "4',5,7-trihydroxyisoflavone 4'-beta-D-glucopyranoside",
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        "aliases": [
            "Name: 4',5,7-trihydroxyisoflavone 4'-beta-D-glucopyranoside; 4H-1-benzopyran-4-one, 3-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-; 5',7'-dihydroxy-4'-glucosyloxyisoflavone; genistein 4'-o-glucoside; genistein, 4'-beta-D-glucopyranoside; sophoricoside (6CI,7CI,8CI)",
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        "deltagerr": 10000000.0,
        "formula": "C21H20O10",
        "id": "cpd28900",
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        "source": "Secondary Database"
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    {
        "abbreviation": "20-hydroxyeicosanoate",
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            "AraCyc: CPDQT-110"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "name": "20-hydroxyeicosanoate",
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        "abbreviation": "23-hydroxytricosanoate",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H46O3",
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        "name": "23-hydroxytricosanoate",
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        "abbreviation": "24-hydroxytetracosanoate",
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        "comprised_of": null,
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        "name": "24-hydroxytetracosanoate",
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        "abbreviation": "14-heptacosanone",
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            "Name: 14-heptacosanone; ditridecyl ketone; heptacosan-14-one; myriston; myristone",
            "AraCyc: CPDQT-116"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H54O",
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        "name": "14-heptacosanone",
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        "source": "Secondary Database"
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    {
        "abbreviation": "C18-n-Alkane",
        "abstract_compound": null,
        "aliases": [
            "Name: C18-n-Alkane; n-octadecane; octadecane; oktadekan",
            "AraCyc: CPDQT-119"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "C18-n-Alkane",
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        "source": "Secondary Database"
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    {
        "abbreviation": "13-pentacosanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-pentacosanone; didodecyl ketone; pentacosan-13-one",
            "AraCyc: CPDQT-120"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "13-pentacosanone",
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        "source": "Secondary Database"
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        "abbreviation": "n-pentatriacontane",
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        "aliases": [
            "Name: n-pentatriacontane; pentatriacontane",
            "AraCyc: CPDQT-122"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "n-pentatriacontane",
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        "source": "Secondary Database"
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        "abbreviation": "2,6,6-trimethylbicyclo(3.1.1)heptane",
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        "aliases": [
            "Name: 2,6,6-trimethylbicyclo(3.1.1)heptane; 2,6,6-trimethylnorpinane; bicyclo(3.1.1)heptane,2,6,6-trimethyl-; dihydropinene; pinane",
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "2,6,6-trimethylbicyclo(3.1.1)heptane",
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        "source": "Secondary Database"
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        "abbreviation": "n-tetradecane",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "n-tetradecane",
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        "source": "Secondary Database"
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        "abbreviation": "11-tricosanone",
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        "aliases": [
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        "abbreviation": "17-tritriacontanone",
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "source": "Secondary Database"
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    {
        "abbreviation": "13-tetradecen-11-yn-1-ol",
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            "AraCyc: CPDQT-131"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H24O",
        "id": "cpd28912",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.343,
        "name": "13-tetradecen-11-yn-1-ol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18-hydroxy stearic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxy stearic acid; 18-hydroxy-octadecanoic acid; 18-hydroxyoctadecanoate; 18-hydroxyoctadecanoic acid; 18-hydroxystearic acid; omega-hydroxyoctadecanoic acid; omega-hydroxystearic acid",
            "AraCyc: CPDQT-145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36O3",
        "id": "cpd28913",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.481,
        "name": "18-hydroxy stearic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "19-hydroxy-nonadecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-hydroxy-nonadecanoic acid; 19-hydroxynonadecanoate; 19-hydroxynonadecanoic acid; nonadecanoic acid, 19-hydroxy-; omega-hydroxynonadecanoic acid",
            "AraCyc: CPDQT-146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H38O3",
        "id": "cpd28914",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.507,
        "name": "19-hydroxy-nonadecanoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxy-26:0 fatty acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-26:0 fatty acid; 2-hydroxyhexacosanoate; 2-hydroxyhexacosanoic acid; alpha-hydroxyhexacosanoic acid; cerotic acid, alpha-hydroxy-; hexacosanoic acid, 2-hydroxy-",
            "AraCyc: CPDQT-148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H52O3",
        "id": "cpd28915",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.695,
        "name": "2-hydroxy-26:0 fatty acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "22-tricosenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-tricosenoate; 22-tricosenoic acid; omega-tricosenoic acid",
            "AraCyc: CPDQT-157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H44O2",
        "id": "cpd28916",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.599,
        "name": "22-tricosenoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-nonaprenyl-6-hydroxyphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonaprenyl-6-hydroxyphenol",
            "AraCyc: CPDQT-16",
            "PlantCyc: CPDQT-16"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H78O2",
        "id": "cpd28917",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.176,
        "name": "2-nonaprenyl-6-hydroxyphenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-heptacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-heptacosanol; heptacosanol; n-heptacosanol",
            "AraCyc: CPDQT-160"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H56O",
        "id": "cpd28918",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.739,
        "name": "1-heptacosanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "heptadecanoate, methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecanoate, methyl ester; heptadecanoic acid, methyl ester; margaric acid methyl ester; methyl heptadecanoate; methyl margarate",
            "AraCyc: CPDQT-161"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36O2",
        "id": "cpd28919",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.481,
        "name": "heptadecanoate, methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-nonaprenyl-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-nonaprenyl-4-hydroxybenzoate",
            "PlantCyc: CPDQT-18"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H78O3",
        "id": "cpd28920",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 751.186,
        "name": "3-nonaprenyl-4-hydroxybenzoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxy-eicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-eicosanoate; 2-hydroxy-eicosanoic acid; 2-hydroxyarachic acid; 2-hydroxyicosanoic acid; alpha-hydroxyarachic acid; alpha-hydroxyarachidic acid; alpha-hydroxyeicosanoic acid; eicosanoic acid, 2-hydroxy-",
            "AraCyc: CPDQT-181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H40O3",
        "id": "cpd28921",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.534,
        "name": "2-hydroxy-eicosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-carbomethoxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carbomethoxynaphthalene; 2-naphthalenecarboxylate, methyl ester; 2-naphthalenecarboxylic acid, methyl ester; 2-naphthoic acid, methyl ester; methyl 2-naphthalenecarboxylate; methyl 2-naphthoate",
            "AraCyc: CPDQT-182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10O2",
        "id": "cpd28922",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.21,
        "name": "2-carbomethoxynaphthalene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "homoglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: homoglutamine; lysine, 6-oxo-; norleucine, 6-amino-6-oxo-; norvaline, 5-(aminocarbonyl)-; norvaline, 5-carbamoyl-, DL-",
            "AraCyc: CPDQT-184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12N2O3",
        "id": "cpd28923",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.172,
        "name": "homoglutamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "chlorophyll a'",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll a'",
            "AraCyc: CPDQT-186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H72MgN4O5",
        "id": "cpd28924",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.503,
        "name": "chlorophyll a'",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15, 16-tetradecahydrocyclopenta[a]phenanthren-3-yl) formate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15, 16-tetradecahydrocyclopenta[a]phenanthren-3-yl) formate; 3-formoxy-androstan-11-ol-17-one; androstan(B)-3-formoxy-11-ol-17-one",
            "AraCyc: CPDQT-197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O4",
        "id": "cpd28925",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.455,
        "name": "(11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15, 16-tetradecahydrocyclopenta[a]phenanthren-3-yl) formate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "syringaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: syringaldehyde"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10O4",
        "id": "cpd28926",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.0,
        "name": "syringaldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "(3RS)-3-hydroxyhexadecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (3RS)-3-hydroxyhexadecanoic acid; 3-hydroxy-16:0 fatty acid; 3-hydroxyhexadecanoate; 3-hydroxyhexadecanoic acid; 3-hydroxypalmitic acid; beta-hydroxyhexadecanoic acid; beta-hydroxypalmitic acid",
            "AraCyc: CPDQT-209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H32O3",
        "id": "cpd28927",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.427,
        "name": "(3RS)-3-hydroxyhexadecanoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Ap5A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ap5A; P(1),P(5)-di(adenosine-5'-)pentaphosphate",
            "AraCyc: CPDQT-21",
            "PlantCyc: CPDQT-21"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29N10O22P5",
        "id": "cpd28928",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 916.372,
        "name": "Ap5A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxypentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxypentanoic acid; 2-hydroxyvalerate; 2-hydroxyvaleric acid; alpha-hydroxy-n-valeric acid; alpha-hydroxypentanoic acid",
            "AraCyc: CPDQT-213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H10O3",
        "id": "cpd28929",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.132,
        "name": "2-hydroxypentanoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-monohexadecanoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-monohexadecanoylglycerol; 2-monopalmitin; 2-monopalmitoyl-sn-glycerol; 2-palmitoylglycerol; beta-monopalmitin; glycerol 2-hexadecanoate; glycerol, 2-palmitate; palmitic acid beta-monoglyceride; palmitin, 2-mono-",
            "AraCyc: CPDQT-214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H38O4",
        "id": "cpd28930",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.507,
        "name": "2-monohexadecanoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-O-beta-D-glucopyranosyl-D-glucitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-glucopyranosyl-D-glucitol; D-glucitol, 4-O-beta-D-glucopyranosyl-; cellobiitol; cellobiotol",
            "AraCyc: CPDQT-217"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H24O11",
        "id": "cpd28931",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.315,
        "name": "4-O-beta-D-glucopyranosyl-D-glucitol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2Z-octadecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2Z-octadecenoic acid; cis-2-octadecenoate; cis-2-octadecenoic acid",
            "AraCyc: CPDQT-218"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H34O2",
        "id": "cpd28932",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.465,
        "name": "2Z-octadecenoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cis-sinapic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-sinapic acid; cis-sinapinate; cis-sinapinic acid",
            "AraCyc: CPDQT-219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12O5",
        "id": "cpd28933",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.213,
        "name": "cis-sinapic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "decaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: decaprenyl diphosphate",
            "PlantCyc: CPDQT-22"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H84O7P2",
        "id": "cpd28934",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 859.157,
        "name": "decaprenyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(3R-cis) (-)-dihydro-3,4-dihydroxy-2(3H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R-cis) (-)-dihydro-3,4-dihydroxy-2(3H)-furanone; 2(3H)-furanone, dihydro-3,4-dihydroxy-; D-erythronic acid gamma-lactone; D-erythrono-1,4-lactone; D-erythrono-gamma-lactone; D-erythronolactone; erythronic acid lactone",
            "AraCyc: CPDQT-222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H6O4",
        "id": "cpd28935",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.089,
        "name": "(3R-cis) (-)-dihydro-3,4-dihydroxy-2(3H)-furanone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-glyceryl stearate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-glyceryl stearate; 1-monooctadecanoylglycerol; 1-monostearin; 1-monostearoyl-rac-glycerol; 1-monostearoylglycerol; 2,3-dihydroxypropyl octadecanoate; 3-stearoyloxy-1,2-propanediol; alpha-monostearin; glycerin 1-monostearate; glycerin 1-stearate; glycerol 1-monostearate; glycerol 1-stearate; glycerol alpha-monostearate; glyceryl 1-octadecanoate; stearic acid 1-monoglyceride; stearic acid alpha-monoglyceride; stearin, 1-mono-",
            "AraCyc: CPDQT-225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H42O4",
        "id": "cpd28936",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.56,
        "name": "1-glyceryl stearate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cholest-5-ene-3-ol, 24-methyl",
        "abstract_compound": null,
        "aliases": [
            "Name: cholest-5-ene-3-ol, 24-methyl",
            "AraCyc: CPDQT-226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28937",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cholest-5-ene-3-ol, 24-methyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2-anhydro-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-anhydro-myo-inositol; conduritol B epoxide; inositol, 1,2-anhydro-, myo-",
            "AraCyc: CPDQT-231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5",
        "id": "cpd28938",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.142,
        "name": "1,2-anhydro-myo-inositol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-fructose, O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-",
        "abstract_compound": null,
        "aliases": [
            "Name: D-fructose, O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-; inulotriose",
            "AraCyc: CPDQT-234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O16",
        "id": "cpd28939",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.441,
        "name": "D-fructose, O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-myo-Inositol, 1-O-alpha-D-galactopyranosyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: D-myo-Inositol, 1-O-alpha-D-galactopyranosyl-; O-alpha-D-galactopyranosyl-(1->1)-myo-inositol; inositol, 1-O-alpha-D-galactopyranosyl-, myo-; isogalactinol; myo-inositol-1-alpha-D-galactopyranoside",
            "AraCyc: CPDQT-235",
            "MetaCyc: CPDQT-235"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -378.44,
        "deltagerr": 2.81,
        "formula": "C12H22O11",
        "id": "cpd28940",
        "inchikey": "VCWMRQDBPZKXKG-BJBMSVMHSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "D-myo-Inositol, 1-O-alpha-D-galactopyranosyl-",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.90;1:15:14.87;1:16:13.78;1:17:14.39;1:18:15.46;1:19:12.48;1:20:13.30;1:21:11.98",
        "pkb": "1:14:-3.65;1:15:-3.68;1:16:-3.65;1:17:-3.65;1:18:-3.65;1:19:-3.65;1:20:-3.65;1:21:-3.95",
        "smiles": "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-fructose, 6-O-beta-D-fructofuranosyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: D-fructose, 6-O-beta-D-fructofuranosyl-; O-beta-D-fructofuranosyl-(2->6)beta-D-fructofuranoside; levanbiose",
            "AraCyc: CPDQT-236"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O11",
        "id": "cpd28941",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "D-fructose, 6-O-beta-D-fructofuranosyl-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,6-anhydroglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-anhydroglucose; D-glucose, 1,6-anhydro-; beta-D-glucopyranose, 1,6-anhydro-; levoglucosan",
            "AraCyc: CPDQT-237"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10O5",
        "id": "cpd28942",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.142,
        "name": "1,6-anhydroglucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "O-methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-methyl phosphate; methanolphosphate; methyl dihydrogen phosphate; methyl phosphate; monomethyl dihydrogen phosphate; monomethyl phosphate; monomethylphosphate; phosphoric acid, monomethyl ester",
            "AraCyc: CPDQT-238"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH5O4P",
        "id": "cpd28943",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.022,
        "name": "O-methyl phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-O-beta-D-glucopyranosyl-beta-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-beta-D-glucopyranosyl-beta-D-glucopyranose; D-glucose, 2-O-beta-D-glucopyranosyl-; sophorose",
            "AraCyc: CPDQT-239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H22O11",
        "id": "cpd28944",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "2-O-beta-D-glucopyranosyl-beta-D-glucopyranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-aci-nitro-2-indolylethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-aci-nitro-2-indolylethane",
            "AraCyc: CPDQT-252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10N2O2",
        "id": "cpd28945",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.201,
        "name": "1-aci-nitro-2-indolylethane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-methylsulfinylethyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylsulfinylethyl glucosinolate; beta-D-glucopyranose, 1-thio-, 1-[3-(methylsulfinyl)-N-(sulfooxy)propanimidate]",
            "AraCyc: CPDQT-255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H19NO10S3",
        "id": "cpd28946",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.441,
        "name": "2-methylsulfinylethyl glucosinolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-methoxyindole-3-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methoxyindole-3-carbaldehyde",
            "AraCyc: CPDQT-263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9NO2",
        "id": "cpd28947",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.187,
        "name": "1-methoxyindole-3-carbaldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-methoxyindole-3-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methoxyindole-3-carbaldehyde",
            "AraCyc: CPDQT-264",
            "MetaCyc: CPDQT-264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.87,
        "deltagerr": 1.62,
        "formula": "C10H9NO2",
        "id": "cpd28948",
        "inchikey": "GDVCEQRAPMIJBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.187,
        "name": "4-methoxyindole-3-carbaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.87",
        "pkb": "1:12:-7.28;1:13:-4.86",
        "smiles": "COc1cccc2[nH]cc(C=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indole 3-carboxylic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: indole 3-carboxylic acid methyl ester",
            "AraCyc: CPDQT-265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9NO2",
        "id": "cpd28949",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.187,
        "name": "indole 3-carboxylic acid methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-methoxy-3-indoleacetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methoxy-3-indoleacetonitrile; 1-methoxyindoleacetonitrile; 1H-indole-3-acetonitrile, 1-methoxy-; caulilexin C; indole-3-acetonitrile, 1-methoxy-",
            "AraCyc: CPDQT-267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10N2O",
        "id": "cpd28950",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.213,
        "name": "1-methoxy-3-indoleacetonitrile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1H-indole-3-acetonitrile, 4-methoxy-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-indole-3-acetonitrile, 4-methoxy-; 4-methoxyindole-3-acetonitrile; arvelexin; indole-3-acetonitrile, 4-methoxy-",
            "AraCyc: CPDQT-268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H10N2O",
        "id": "cpd28951",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.213,
        "name": "1H-indole-3-acetonitrile, 4-methoxy-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-pyridinecarboxylic acid, mononucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-pyridinecarboxylic acid, mononucleotide; beta-nicotinic acid mononucleotide; deamido nicotinamide ribonucleotide; pyridinium, 3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt",
            "AraCyc: CPDQT-269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H14NO9P",
        "id": "cpd28952",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.207,
        "name": "3-pyridinecarboxylic acid, mononucleotide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-O-L-ramnopyranosyl-4-deoxy-alpha-L-threo-hex-4-enopyranosiduronoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-L-ramnopyranosyl-4-deoxy-alpha-L-threo-hex-4-enopyranosiduronoic acid; lepidimoate; lepidimoic acid",
            "AraCyc: CPDQT-279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd28953",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-L-ramnopyranosyl-4-deoxy-alpha-L-threo-hex-4-enopyranosiduronoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-(2-methoxybenzylamino)purine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2-methoxybenzylamino)purine; 9H-purin-6-amine, N-[(2-methoxyphenyl)methyl]-",
            "AraCyc: CPDQT-282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H13N5O",
        "id": "cpd28954",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.279,
        "name": "6-(2-methoxybenzylamino)purine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-(E-4-coumaroyl)-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(E-4-coumaroyl)-aspartate",
            "AraCyc: CPDQT-283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H13NO6",
        "id": "cpd28955",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.249,
        "name": "N-(E-4-coumaroyl)-aspartate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene; vetispiradiene",
            "AraCyc: CPDQT-293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26",
        "id": "cpd28956",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.37,
        "name": "(2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(Z)-10-pentadecenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-10-pentadecenoic acid; cis-10-pentadecenoate; cis-10-pentadecenoic acid",
            "AraCyc: CPDQT-294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H28O2",
        "id": "cpd28957",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.385,
        "name": "(Z)-10-pentadecenoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(indole-3-acetyl)-glucan",
        "abstract_compound": null,
        "aliases": [
            "Name: (indole-3-acetyl)-glucan; 4-O-(indole-3-acetyl)-D-glucopyranose; 6-Q-(indole-3-acetyl)-D-glucopyranose; D-glucose, 4-(1H-indole-3-acetate)",
            "AraCyc: CPDQT-297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19NO7",
        "id": "cpd28958",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.329,
        "name": "(indole-3-acetyl)-glucan",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,14-tetradecanedicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,14-tetradecanedicarboxylic acid; 1,16-hexadecanedioic acid; alpha,omega-tetradecanedicarboxylic acid; hexadecane-1,16-dioate; n-tetradecane-omega,omega'-dicarboxylic acid; thapsic acid",
            "AraCyc: CPDQT-298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H30O4",
        "id": "cpd28959",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.411,
        "name": "1,14-tetradecanedicarboxylic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,16-dihydroxyhexadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,16-dihydroxyhexadecane; 1,16-hexadecanediol",
            "AraCyc: CPDQT-301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H34O2",
        "id": "cpd28960",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.443,
        "name": "1,16-dihydroxyhexadecane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,7,16-hexadecanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7,16-hexadecanetriol",
            "AraCyc: CPDQT-302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H34O3",
        "id": "cpd28961",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.443,
        "name": "1,7,16-hexadecanetriol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-benzoyloxy-3-butenyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-benzoyloxy-3-butenyl glucosinolate; beta-D-glucopyranose, 1-thio-, 1-[(3S)-3-(benzoyloxy)-N-(sulfooxy)-4-pentenimidate]",
            "AraCyc: CPDQT-303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23NO11S2",
        "id": "cpd28962",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.5,
        "name": "2-benzoyloxy-3-butenyl glucosinolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-benzoyloxybutyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-benzoyloxybutyl glucosinolate; beta-D-glucopyranose, 1-thio-, 1-[5-(benzoyloxy)-N-(sulfooxy)pentanimidate]",
            "AraCyc: CPDQT-304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H25NO11S2",
        "id": "cpd28963",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.516,
        "name": "4-benzoyloxybutyl glucosinolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(Z,Z)-6,9-octadecadienedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z,Z)-6,9-octadecadienedioic acid; 6,9-octadecadienedioate; 6,9-octadecadienedioic acid",
            "AraCyc: CPDQT-306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30O4",
        "id": "cpd28964",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.433,
        "name": "(Z,Z)-6,9-octadecadienedioic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18-hydroxylinoleic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxylinoleic acid; 18-hydroxyoctadeca-9Z,12Z-dienoate; 18-hydroxyoctadeca-9Z,12Z-dienoic acid; 9,12-octadecadienoic acid, 18-hydroxy-, (9Z,12Z)-",
            "AraCyc: CPDQT-307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H32O3",
        "id": "cpd28965",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.449,
        "name": "18-hydroxylinoleic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(6Z,9Z)-octadeca-6,9-diene-1,18-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z)-octadeca-6,9-diene-1,18-diol; octadecadiene-1,18-diol",
            "AraCyc: CPDQT-308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H34O2",
        "id": "cpd28966",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.465,
        "name": "(6Z,9Z)-octadeca-6,9-diene-1,18-diol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(12Z)-octadecene-1,9,18-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (12Z)-octadecene-1,9,18-triol; octadecene-1,9,18-triol",
            "AraCyc: CPDQT-309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36O3",
        "id": "cpd28967",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.481,
        "name": "(12Z)-octadecene-1,9,18-triol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "9-octadecene-1,18-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-octadecene-1,18-diol",
            "AraCyc: CPDQT-310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H36O2",
        "id": "cpd28968",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.481,
        "name": "9-octadecene-1,18-diol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,18-octadecanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,18-octadecanediol",
            "AraCyc: CPDQT-312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H38O2",
        "id": "cpd28969",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.497,
        "name": "1,18-octadecanediol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "GA71",
        "abstract_compound": null,
        "aliases": [
            "Name: GA71; gibbane-1,10-dicarboxylic acid, 2,4a,6-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,6beta,10beta)-; gibberellin A71",
            "AraCyc: CPDQT-314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O6",
        "id": "cpd28970",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.395,
        "name": "GA71",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "GA27",
        "abstract_compound": null,
        "aliases": [
            "Name: GA27; gibberellin A27",
            "AraCyc: CPDQT-315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O6",
        "id": "cpd28971",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.395,
        "name": "GA27",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "GA41",
        "abstract_compound": null,
        "aliases": [
            "Name: GA41; gibberellin A41",
            "AraCyc: CPDQT-316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O8",
        "id": "cpd28972",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.436,
        "name": "GA41",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "O-beta-D-glucopyranosylzeatin riboside",
        "abstract_compound": null,
        "aliases": [
            "Name: O-beta-D-glucopyranosylzeatin riboside; adenosine, N-[(2E)-4-(beta-D-glucopyranosyloxy)-3-methyl-2-buten-1-yl]-; glucosyl ribosylzeatin; trans-zeatin riboside O-glucoside; zeatin riboside-O-glucoside",
            "AraCyc: CPDQT-317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H31N5O10",
        "id": "cpd28973",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.503,
        "name": "O-beta-D-glucopyranosylzeatin riboside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4H-1-benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-; flavone, 3,4',5,7-tetrahydroxy-, 3-galactoside 7-rhamnoside; kaempferol 3-galactoside-7-rhamnoside",
            "AraCyc: CPDQT-318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H30O15",
        "id": "cpd28974",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.525,
        "name": "4H-1-benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "24-demethylbrassinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-demethylbrassinolide; 28-norbrassinolide; B-homo-7-oxacholestan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R)-",
            "AraCyc: CPDQT-320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O6",
        "id": "cpd28975",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.657,
        "name": "24-demethylbrassinolide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "24-epiteasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-epiteasterone; ergostan-6-one, 3,22,23-trihydroxy-, (3beta,5alpha,22R,23R)-",
            "AraCyc: CPDQT-323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H48O4",
        "id": "cpd28976",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.685,
        "name": "24-epiteasterone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "24-epityphasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-epityphasterol; ergostan-6-one, 3,22,23-trihydroxy-, (3alpha,5alpha,22R,23R)-",
            "AraCyc: CPDQT-324"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H48O4",
        "id": "cpd28977",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.685,
        "name": "24-epityphasterol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(5alpha,24R)-ergostan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (5alpha,24R)-ergostan-3-one; ergostan-3-one, 14-methyl-, (5alpha,24R)-",
            "AraCyc: CPDQT-325"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H50O",
        "id": "cpd28978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.713,
        "name": "(5alpha,24R)-ergostan-3-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "24-dihydrocycloartenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24-dihydrocycloartenol",
            "AraCyc: CPDQT-327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H52O",
        "id": "cpd28979",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.74,
        "name": "24-dihydrocycloartenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, chloride; cyanidin 3-(2-O-xylosylglucoside)-5-O-glucoside; cyanidin 3-sambubioside-5-glucoside",
            "AraCyc: CPDQT-328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H39O20",
        "id": "cpd28980",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.648,
        "name": "1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, chloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "15,15'-cis-phytoene",
        "abstract_compound": null,
        "aliases": [
            "Name: 15,15'-cis-phytoene; lycopene, 7,7',8,8',11,11',12,12'-octahydro-, 15-cis-",
            "AraCyc: CPDQT-330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H64",
        "id": "cpd28981",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.946,
        "name": "15,15'-cis-phytoene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,4-epithiobutyl nitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-epithiobutyl nitrile",
            "AraCyc: CPDQT-332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H5NS",
        "id": "cpd28982",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.15,
        "name": "3,4-epithiobutyl nitrile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-hydroxybutyl nitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxybutyl nitrile",
            "AraCyc: CPDQT-333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H7NO",
        "id": "cpd28983",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.105,
        "name": "3-hydroxybutyl nitrile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "butanal, 2,3,4-trihydroxy-, (2R,3R)-rel-",
        "abstract_compound": null,
        "aliases": [
            "Name: butanal, 2,3,4-trihydroxy-, (2R,3R)-rel-; dl-erythrose; erythrose; meso-erythrose",
            "AraCyc: CPDQT-334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H8O4",
        "id": "cpd28984",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.105,
        "name": "butanal, 2,3,4-trihydroxy-, (2R,3R)-rel-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-[(4-pyridinyl)oxy]-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[(4-pyridinyl)oxy]-1-butanol; 4-hydroxypyridine; 4-pyridinol; gamma-hydroxypyridine",
            "AraCyc: CPDQT-335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5NO",
        "id": "cpd28985",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 95.101,
        "name": "4-[(4-pyridinyl)oxy]-1-butanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5-methylsufinylpentyl nitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylsufinylpentyl nitrile",
            "AraCyc: CPDQT-337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NOS",
        "id": "cpd28986",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.219,
        "name": "5-methylsufinylpentyl nitrile",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-deoxy-alpha-L-mannopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-alpha-L-mannopyranose; alpha-6-deoxy-L-mannose; alpha-L-mannomethylose; alpha-L-rha; alpha-L-rhamnopyranose; alpha-L-rhamnose",
            "AraCyc: CPDQT-338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O5",
        "id": "cpd28987",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "6-deoxy-alpha-L-mannopyranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "alpha-Ketopantoate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Ketopantoate",
            "AraCyc: CPDQT-339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H12O3",
        "id": "cpd28988",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.17,
        "name": "alpha-Ketopantoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-butylbutanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-butylbutanoic acid; 2-ethyl-1-hexanoic acid; 2-ethylhexanoate; 2-ethylhexanoic acid; butylethylacetic acid; caproic acid, alpha-ethyl-",
            "AraCyc: CPDQT-342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16O2",
        "id": "cpd28989",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.213,
        "name": "2-butylbutanoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(cyanomethyl)benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: (cyanomethyl)benzene; 2-phenylacetonitrile; alpha-cyanotoluene; alpha-tolunitrile; benzeneacetonitrile; benzyl cyanide; benzyl nitrile; phenylacetonitrile",
            "AraCyc: CPDQT-344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7N",
        "id": "cpd28990",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.15,
        "name": "(cyanomethyl)benzene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-phenylethylaldoxime",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylethylaldoxime",
            "AraCyc: CPDQT-347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11NO",
        "id": "cpd28991",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.192,
        "name": "2-phenylethylaldoxime",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin; 6-(L-erythro-1,2-dihydroxypropyl 3-triphosphate)-7,8-dihydropterin",
            "AraCyc: CPDQT-348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16N5O13P3",
        "id": "cpd28992",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.172,
        "name": "6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "indole-3-carboxylic acid beta-D-glucopyranosyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: indole-3-carboxylic acid beta-D-glucopyranosyl ester",
            "AraCyc: CPDQT-353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17NO7",
        "id": "cpd28993",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.302,
        "name": "indole-3-carboxylic acid beta-D-glucopyranosyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-hydroxyindole-3-carboxylic acd 6-O-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxyindole-3-carboxylic acd 6-O-beta-D-glucopyranoside",
            "AraCyc: CPDQT-354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17NO8",
        "id": "cpd28994",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.301,
        "name": "6-hydroxyindole-3-carboxylic acd 6-O-beta-D-glucopyranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester",
            "AraCyc: CPDQT-355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17NO8",
        "id": "cpd28995",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.301,
        "name": "6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "UDP-D-xylo-4-keto-hexuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-xylo-4-keto-hexuronate",
            "AraCyc: CPDQT-356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18N2O12",
        "id": "cpd28996",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.313,
        "name": "UDP-D-xylo-4-keto-hexuronate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dihydrozeatin riboside-5'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrozeatin riboside-5'-monophosphate",
            "AraCyc: CPDQT-358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24N5O8P",
        "id": "cpd28997",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.357,
        "name": "dihydrozeatin riboside-5'-monophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2'-O-Acetyl-ADP-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-O-Acetyl-ADP-ribose",
            "AraCyc: CPDQT-359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H25N5O15P2",
        "id": "cpd28998",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.356,
        "name": "2'-O-Acetyl-ADP-ribose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-methoxyindole 3-carboxylic acid methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methoxyindole 3-carboxylic acid methyl ester",
            "AraCyc: CPDQT-360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H11NO2",
        "id": "cpd28999",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 189.213,
        "name": "1-methoxyindole 3-carboxylic acid methyl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "UDP-L-threo-4-pentosulose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-L-threo-4-pentosulose",
            "AraCyc: CPDQT-361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18N2O10",
        "id": "cpd29000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.304,
        "name": "UDP-L-threo-4-pentosulose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)beta-D-glucopyranoside",
            "AraCyc: CPDQT-362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H19NO11",
        "id": "cpd29001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.348,
        "name": "6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)beta-D-glucopyranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-(2methoxybenzylamino)purine-9-beta-D-ribofuranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(2methoxybenzylamino)purine-9-beta-D-ribofuranoside",
            "AraCyc: CPDQT-363"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N5O5",
        "id": "cpd29002",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.394,
        "name": "6-(2methoxybenzylamino)purine-9-beta-D-ribofuranoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "dihidrozeatin riboside-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: dihidrozeatin riboside-O-glucoside",
            "AraCyc: CPDQT-364"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H31N5O10",
        "id": "cpd29003",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.492,
        "name": "dihidrozeatin riboside-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "quercetin 3-O-[6''-O-rhamnosyl)glucoside] 7-O-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-[6''-O-rhamnosyl)glucoside] 7-O-rhamnoside",
            "AraCyc: CPDQT-365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H40O20",
        "id": "cpd29004",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.667,
        "name": "quercetin 3-O-[6''-O-rhamnosyl)glucoside] 7-O-rhamnoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside",
            "AraCyc: CPDQT-366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H41O23",
        "id": "cpd29005",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 829.695,
        "name": "cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside",
            "AraCyc: CPDQT-367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H49O24",
        "id": "cpd29006",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 949.846,
        "name": "cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "peonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: peonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside",
            "AraCyc: CPDQT-368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H49O24",
        "id": "cpd29007",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 949.846,
        "name": "peonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside",
            "AraCyc: CPDQT-369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H47O25",
        "id": "cpd29008",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 975.84,
        "name": "cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside",
            "AraCyc: CPDQT-370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H55O27",
        "id": "cpd29009",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1051.935,
        "name": "cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside",
            "AraCyc: CPDQT-371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H55O26",
        "id": "cpd29010",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1095.991,
        "name": "cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside",
            "AraCyc: CPDQT-372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H65O31",
        "id": "cpd29011",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1258.133,
        "name": "cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: arabidopsis anthocyanin A11; cyanidin 3-O-[2\"-O-(2\"'-O-(sinapoyl) xylosyl) 6\"-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-[6\"\"-O-(malonyl) glucoside; cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside]; cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)",
            "AraCyc: CPDQT-373",
            "MetaCyc: CPD-16540; CPDQT-373"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H65O34",
        "id": "cpd29012",
        "inchikey": "QRNIDVBVORPNBX-YYZQHOFDSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1344.18,
        "name": "cyanidin 3-O-[2-O-(2-O-(sinapoyl)-bata-D-xylopyranosyl) 6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl-bata-D-glucopyranoside] 5-O-[6-O-(malonyl) bata-D-glucopyranoside]",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:63:6.65;1:64:7.97;1:65:11.47;1:67:3.32;1:72:13.15;1:73:9.31;1:80:12.57;1:81:12.11",
        "pkb": "1:63:-5.92;1:64:-6.39;1:65:-6.34;1:72:-3.69;1:73:-5.42;1:80:-3.95;1:81:-3.95",
        "smiles": "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isopentyenyladenine riboside monophoshate",
        "abstract_compound": null,
        "aliases": [
            "Name: isopentyenyladenine riboside monophoshate",
            "AraCyc: CPDQT-374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22N5O7P",
        "id": "cpd29013",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.331,
        "name": "isopentyenyladenine riboside monophoshate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPDQT-375",
        "abstract_compound": null,
        "aliases": [
            "Name: CPDQT-375",
            "AraCyc: CPDQT-375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22N5O8P",
        "id": "cpd29014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.33,
        "name": "CPDQT-375",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPDQT-376",
        "abstract_compound": null,
        "aliases": [
            "Name: CPDQT-376",
            "AraCyc: CPDQT-376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22N5O8P",
        "id": "cpd29015",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.33,
        "name": "CPDQT-376",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,3'-dihydroxy-beta,epsilon-carotene-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-dihydroxy-beta,epsilon-carotene-4-one; 4-ketolutein; beta,epsilon-caroten-4-one, 3,3'-dihydroxy-, (3R,3'R,6'R)-",
            "AraCyc: CPDQT-377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H54O3",
        "id": "cpd29016",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.865,
        "name": "3,3'-dihydroxy-beta,epsilon-carotene-4-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5-O-[6'''-O-(malonyl) glucoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-[6'''-O-(malonyl) glucoside]; cyanidin 3-O-[2''-O-(xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-[6'''-O-(malonyl) glucoside]",
            "AraCyc: CPDQT-378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H57O30",
        "id": "cpd29017",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1137.982,
        "name": "5-O-[6'''-O-(malonyl) glucoside]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "26-hydroxyhexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-hydroxyhexacosanoate; 26-hydroxyhexacosanoic acid",
            "AraCyc: CPDQT-382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H52O3",
        "id": "cpd29018",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.695,
        "name": "26-hydroxyhexacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "25-hydroxypentacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 25-hydroxypentacosanoate; 25-hydroxypentacosanoic acid",
            "AraCyc: CPDQT-383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H50O3",
        "id": "cpd29019",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.668,
        "name": "25-hydroxypentacosanoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C22:0-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: C22:0-CoA",
            "AraCyc: CPDQT-384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H74N7O17P3S",
        "id": "cpd29020",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1086.076,
        "name": "C22:0-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "13-heptacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-heptacosanol",
            "AraCyc: CPDQT-385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H56O",
        "id": "cpd29021",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.739,
        "name": "13-heptacosanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "14-heptacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-heptacosanol",
            "AraCyc: CPDQT-386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H56O",
        "id": "cpd29022",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.739,
        "name": "14-heptacosanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "14-nonacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-nonacosanol",
            "AraCyc: CPDQT-387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H60O",
        "id": "cpd29023",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.792,
        "name": "14-nonacosanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "15-nonacosanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-nonacosanol",
            "AraCyc: CPDQT-388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H60O",
        "id": "cpd29024",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.792,
        "name": "15-nonacosanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "15-hentriacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-hentriacontanol",
            "AraCyc: CPDQT-394"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H64O",
        "id": "cpd29025",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.846,
        "name": "15-hentriacontanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "16-hentriacontanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-hentriacontanol",
            "AraCyc: CPDQT-395"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H64O",
        "id": "cpd29026",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.846,
        "name": "16-hentriacontanol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPDQT-430",
        "abstract_compound": null,
        "aliases": [
            "Name: CPDQT-430",
            "PlantCyc: CPDQT-430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H11N2",
        "id": "cpd29027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.191,
        "name": "CPDQT-430",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Gifblaar poison",
        "abstract_compound": null,
        "aliases": [
            "Name: Gifblaar poison; fluoroacetate",
            "AraCyc: CPDQT-44"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3FO2",
        "id": "cpd29028",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 78.043,
        "name": "Gifblaar poison",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,4-dihydrobenzoic acid-3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydrobenzoic acid-3-O-glucoside; 3,4-dihydroxybenzoate-3-O-glucoside; protocatechuate-3-O-glucoside",
            "AraCyc: CPDQT-440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16O9",
        "id": "cpd29029",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.264,
        "name": "3,4-dihydrobenzoic acid-3-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-HBA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-HBA",
            "AraCyc: CPDQT-441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6O3",
        "id": "cpd29030",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.123,
        "name": "4-HBA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,6-DHBA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-DHBA; 2,6-Dihydroxybenzoic acid; 2,6-dihydroxybenzoate",
            "AraCyc: CPDQT-444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6O4",
        "id": "cpd29031",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.122,
        "name": "2,6-DHBA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "benzoic acid ester",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoic acid ester",
            "AraCyc: CPDQT-445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29032",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "benzoic acid ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "benzoic acid 2-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoic acid 2-O-glucoside",
            "AraCyc: CPDQT-446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29033",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "benzoic acid 2-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPDQT-447",
        "abstract_compound": null,
        "aliases": [
            "Name: CPDQT-447",
            "AraCyc: CPDQT-447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29034",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPDQT-447",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "benzoic acid 3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoic acid 3-O-glucoside",
            "AraCyc: CPDQT-448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29035",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "benzoic acid 3-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-hydroxybenzoic acid glucose ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxybenzoic acid glucose ester",
            "AraCyc: CPDQT-449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29036",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxybenzoic acid glucose ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "benzoic acid 4-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoic acid 4-O-glucoside",
            "AraCyc: CPDQT-450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29037",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "benzoic acid 4-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoic acid glucose ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoic acid glucose ester",
            "AraCyc: CPDQT-451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29038",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-hydroxybenzoic acid glucose ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxybenzoic acid 3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxybenzoic acid 3-O-glucoside",
            "AraCyc: CPDQT-452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29039",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxybenzoic acid 3-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxybenzoic acid 4-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxybenzoic acid 4-O-glucoside",
            "AraCyc: CPDQT-453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29040",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxybenzoic acid 4-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-hydroxybenzoic acid 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxybenzoic acid 5-O-glucoside",
            "AraCyc: CPDQT-454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29041",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxybenzoic acid 5-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoic acid 3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoic acid 3-O-glucoside",
            "AraCyc: CPDQT-455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29042",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-hydroxybenzoic acid 3-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-hydroxybenzoic acid 4-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxybenzoic acid 4-O-glucoside",
            "AraCyc: CPDQT-456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29043",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-hydroxybenzoic acid 4-O-glucoside",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3,4-dihydroxybenzoic acid glucose ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroxybenzoic acid glucose ester",
            "AraCyc: CPDQT-457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29044",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3,4-dihydroxybenzoic acid glucose ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid; 2-R-hydroperoxy-(9,12,15)-linolenic acid; 2-R-hydroperoxy-(9Z,12Z,15Z)-octadecatrienoic acid; 2-R-hydroperoxy-9Z,12Z,15Z-octadecatrienoate; 2-R-hydroperoxy-all-cis-9,12,15-octadecatrienoic acid; 2-R-hydroperoxy-linolenate; 2-R-hydroperoxy-linolenic acid",
            "AraCyc: CPDQT-458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H30O4",
        "id": "cpd29045",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.433,
        "name": "(9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "plastoquinol A",
        "abstract_compound": null,
        "aliases": [
            "Name: plastoquinol A",
            "AraCyc: CPDQT-459",
            "PlantCyc: CPDQT-459"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H84O2",
        "id": "cpd29046",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 753.245,
        "name": "plastoquinol A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "8-methoxypsoralen",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methoxypsoralen",
            "AraCyc: CPDQT-461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8O4",
        "id": "cpd29047",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.193,
        "name": "8-methoxypsoralen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5-hydroxy-8-methoxypsoralen",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-8-methoxypsoralen",
            "AraCyc: CPDQT-462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H8O5",
        "id": "cpd29048",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.192,
        "name": "5-hydroxy-8-methoxypsoralen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-hydroxy-3-indolylmethyl glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-3-indolylmethyl glucosinolate; 1-hydroxy-indol-3-yl-methylglucosinolate",
            "AraCyc: CPDQT-463",
            "PlantCyc: CPDQT-463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19N2O10S2",
        "id": "cpd29049",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.453,
        "name": "1-hydroxy-3-indolylmethyl glucosinolate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "TAG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))",
        "abstract_compound": null,
        "aliases": [
            "Name: TAG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z)); TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))",
            "AraCyc: CPDQT-464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29050",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TAG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-glycero-3-phosphate; 1-18:2(9Z,12Z)-2-16:0-phosphatidate; 1-18:2(9Z,12Z)-2-16:0-phosphatidic acid; 18:2(9Z,12Z)-16:0-PA; PA(18:2(9Z,12Z)/16:0)",
            "AraCyc: CPDQT-470"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H67O8P",
        "id": "cpd29051",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 670.905,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-glycero-3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:3(9Z,12Z,15Z)-phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:3(9Z,12Z,15Z)-phosphatidate; 1-16:0-2-18:3(9Z,12Z,15Z)-phosphatidic acid; 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphate; 16:0-18:3(9Z,12Z,15Z)-PA; PA(16:0/18:3(9Z,12Z,15Z))",
            "AraCyc: CPDQT-472"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H65O8P",
        "id": "cpd29052",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.889,
        "name": "1-16:0-2-18:3(9Z,12Z,15Z)-phosphatidate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-glycero-3-phosphocholine; 1-18:2(9Z,12Z)-2-20:1(11Z)-phosphatidylcholine; 18:2(9Z,12Z)-20:1(11Z)-PC; PC(18:2(9Z,12Z)/20:1(11Z))",
            "AraCyc: CPDQT-474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H86NO8P",
        "id": "cpd29053",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 812.161,
        "name": "1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-glycero-3-phosphocholine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; 1,2-dipalmitoyl-3-sn-phosphatidylethanolamine; 1-16:0-2-16:0-phosphatidylethanolamine; 16:0-16:0-PE; DPPE; PE(16:0/16:0)",
            "AraCyc: CPDQT-475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H74NO8P",
        "id": "cpd29054",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.967,
        "name": "1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine; 1,2-dipalmitoleoyl-3-sn-phosphatidylethanolamine; 1-16:1(9Z)-2-16:1(9Z)-phosphatidylethanolamine; 16:1(9Z)-16:1(9Z)-PE; PE(16:1(9Z)/16:1(9Z))",
            "AraCyc: CPDQT-476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H70NO8P",
        "id": "cpd29055",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 687.936,
        "name": "1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-16:0-2-16:1(9Z)-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-16:1(9Z)-phosphatidylethanolamine; 1-hexadecanoyl-2-(9Z-hexadecenoyl)-glycero-3-phosphoethanolamine; 16:0-16:1(9Z)-PE; PE(16:0/16:1(9Z))",
            "AraCyc: CPDQT-477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H72NO8P",
        "id": "cpd29056",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 689.951,
        "name": "1-16:0-2-16:1(9Z)-phosphatidylethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine; 1-18:3(9Z,12Z,15Z)-2-18:2(9Z,12Z)-phosphatidylethanolamine; 18:3(9Z,12Z,15Z)-18:2(9Z,12Z)-PE; PE(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))",
            "AraCyc: CPDQT-478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H74NO8P",
        "id": "cpd29057",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 752.022,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 18:0-18:1(9Z)-PG; PG(18:0/18:1(9Z)); phosphatidylglycerol(18:0/18:1(9Z))",
            "AraCyc: CPDQT-479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H80O10P",
        "id": "cpd29058",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 776.062,
        "name": "1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 18:1(9Z)-18:1(9Z)-PG; PG(18:1(9Z)/18:1(9Z)); dioleoylphosphatidylglycerol (DOPG); phosphatidylglycerol(18:1(9Z)/18:1(9Z))",
            "AraCyc: CPDQT-480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H78O10P",
        "id": "cpd29059",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 774.046,
        "name": "1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18:1(9Z)-18:2(9Z,12Z)-PG",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:1(9Z)-18:2(9Z,12Z)-PG; PG(18:1(9Z)/18:2(9Z,12Z)); phosphatidylglycerol(18:1(9Z)/18:2(9Z,12Z))",
            "AraCyc: CPDQT-481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H76O10P",
        "id": "cpd29060",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.03,
        "name": "18:1(9Z)-18:2(9Z,12Z)-PG",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18:2(9Z,12Z)-18:1(9Z)-PG",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:2(9Z,12Z)-18:1(9Z)-PG; PG(18:2(9Z,12Z)/18:1(9Z)); phosphatidylglycerol(18:2(9Z,12Z)/18:1(9Z))",
            "AraCyc: CPDQT-482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H76O10P",
        "id": "cpd29061",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.03,
        "name": "18:2(9Z,12Z)-18:1(9Z)-PG",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol); 18:2(9Z,12Z)-18:2(9Z,12Z)-PG; PG(18:2(9Z,12Z)/18:2(9Z,12Z)); dilinoleoylphosphatidylglycerol; phosphatidylglycerol(18:2(9Z,12Z)/18:2(9Z,12Z))",
            "AraCyc: CPDQT-483"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H74O10P",
        "id": "cpd29062",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.014,
        "name": "1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phospho-(1'-sn-glycerol); 18:1(9Z)-18:3(9Z,12Z,15Z)-PG; PG(18:1(9Z)/18:2(9Z,12Z,15Z)); phosphatidylglycerol(18:1(9Z)/18:2(9Z,12Z,15Z))",
            "AraCyc: CPDQT-484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H74O10P",
        "id": "cpd29063",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.014,
        "name": "1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycero-3-phospho-(1'-sn-glycerol)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycero-3-phospho-(1'-sn-glycerol); 18:3(9Z,12Z,15Z)-18:1(9Z)-PG; PG(18:3(9Z,12Z,15Z)/18:1(9Z)); phosphatidylglycerol(18:3(9Z,12Z,15Z)/18:1(9Z))",
            "AraCyc: CPDQT-486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H74O10P",
        "id": "cpd29064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.014,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycero-3-phospho-(1'-sn-glycerol)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18:2(9Z,12Z)-18:3(9Z,12Z,15Z)-PG",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:2(9Z,12Z)-18:3(9Z,12Z,15Z)-PG; PG(18:2(9Z,12Z)/18:2(9Z,12Z,15Z)); phosphatidylglycerol(18:2(9Z,12Z)/18:2(9Z,12Z,15Z))",
            "AraCyc: CPDQT-487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H72O10P",
        "id": "cpd29065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 767.999,
        "name": "18:2(9Z,12Z)-18:3(9Z,12Z,15Z)-PG",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18:3(9Z,12Z,15Z)-18:2(9Z,12Z)-PG",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:3(9Z,12Z,15Z)-18:2(9Z,12Z)-PG; PG(18:2(9Z,12Z,15Z)/18:2(9Z,12Z)); phosphatidylglycerol(18:2(9Z,12Z,15Z)/18:2(9Z,12Z))",
            "AraCyc: CPDQT-488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H72O10P",
        "id": "cpd29066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 767.999,
        "name": "18:3(9Z,12Z,15Z)-18:2(9Z,12Z)-PG",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18:3(9Z,12Z,15Z)-18:3(9Z,12Z,15Z)-PG",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:3(9Z,12Z,15Z)-18:3(9Z,12Z,15Z)-PG; PG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)); phosphatidylglycerol(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))",
            "AraCyc: CPDQT-490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H70O10P",
        "id": "cpd29067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 765.983,
        "name": "18:3(9Z,12Z,15Z)-18:3(9Z,12Z,15Z)-PG",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18:2 cholesteryl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:2 cholesteryl ester; 18:2(9Z,12Z)-CE; CE(18:2(9Z,12Z)); CE(18:2); cholest-5-en-3B-yl (9Z,12Z-octadecadienoate); cholesteryl ester 18:2",
            "AraCyc: CPDQT-491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H76O2",
        "id": "cpd29068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.094,
        "name": "18:2 cholesteryl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "18:3 cholesteryl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 18:3 cholesteryl ester; 18:3(9Z,12Z,15Z)-CE; CE(18:3(9Z,12Z,15Z)); CE(18:3); cholest-5-en-3B-yl (9Z,12Z,15Z-octadecatrienoate); cholesteryl ester 18:3",
            "AraCyc: CPDQT-492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H74O2",
        "id": "cpd29069",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 647.078,
        "name": "18:3 cholesteryl ester",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate; 1-18:3(9Z,12Z,15Z)-2-18:2(9Z,12Z)-phosphatidate; 1-18:3(9Z,12Z,15Z)-2-18:2(9Z,12Z)-phosphatidic acid; 18:3(9Z,12Z,15Z)-18:2(9Z,12Z)-PA",
            "AraCyc: CPDQT-497"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H65O8P",
        "id": "cpd29070",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.911,
        "name": "1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+)-hydantocidin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-hydantocidin",
            "PlantCyc: CPDQT-5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H10N2O6",
        "id": "cpd29071",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.166,
        "name": "(+)-hydantocidin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CPDQT-50",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-bauerenol; (3S,4aR,6bS,8aR,11R,12S,12aR,12bS,14aR,14bR)-4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenol; CPDQT-50; D:C-friedours-7-en-3-ol, (3beta)-; bauerenol; baurenol",
            "DF_Athaliana: CPDQT-50",
            "MetaCyc: CPDQT-50"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.99,
        "deltagerr": 12.63,
        "formula": "C30H50O",
        "id": "cpd29072",
        "inchikey": "TZVDWGXUGGUMCE-JVHXOXOBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPDQT-50",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.55",
        "pkb": "1:31:-0.81",
        "smiles": "C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-seco-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-seco-amyrin",
            "AraCyc: CPDQT-51"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O",
        "id": "cpd29073",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.724,
        "name": "beta-seco-amyrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-[(8Z)-pentadec-8-en-1-yl]benzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(8Z)-pentadec-8-en-1-yl]benzene-1,2-diol; urushiol",
            "PlantCyc: CPDQT-511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H34O2",
        "id": "cpd29074",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.498,
        "name": "3-[(8Z)-pentadec-8-en-1-yl]benzene-1,2-diol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoate; 2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoic acid",
            "PlantCyc: CPDQT-512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H34O4",
        "id": "cpd29075",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.508,
        "name": "2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-(9Z-hexadecenoyl)-glycero-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-glycero-3-phosphate; 1-palmitoleylglycerol 3-phosphate; C(16:1(9Z))-glycerol 3-phosphate; PA(16:1(9Z)/0:0)",
            "AraCyc: CPDQT-515"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H37O7P",
        "id": "cpd29076",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.471,
        "name": "1-(9Z-hexadecenoyl)-glycero-3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CDP-1,2-dioctadecenoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dioctadecenoylglycerol; CDP-1,2-dioleoylglycerol; CDP-1-18:1(9Z)-2-18:1(9Z)-glycerol",
            "AraCyc: CPDQT-516"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H83N3O15P2",
        "id": "cpd29077",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1004.142,
        "name": "CDP-1,2-dioctadecenoylglycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CDP-1-18:1(9Z)-2-16:0-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1-18:1(9Z)-2-16:0-glycerol; CDP-1-oleoyl-2-palmitoyl-glycerol",
            "AraCyc: CPDQT-518"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H81N3O15P2",
        "id": "cpd29078",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 978.104,
        "name": "CDP-1-18:1(9Z)-2-16:0-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "alpha-seco-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-seco-amyrin",
            "AraCyc: CPDQT-52"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O",
        "id": "cpd29079",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.724,
        "name": "alpha-seco-amyrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-18:1(9Z)-2-18:1(9Z)-phosphatidylglycerophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:1(9Z)-2-18:1(9Z)-phosphatidylglycerophosphate; phosphatidylglycerophosphate (dioctadec-9-enoyl(Z))",
            "AraCyc: CPDQT-521"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H69O13P2",
        "id": "cpd29080",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 795.903,
        "name": "1-18:1(9Z)-2-18:1(9Z)-phosphatidylglycerophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2-dihexadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihexadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-16:0-2-16:0-3-18:2(9Z,12Z)-triacylglyceride; 16:0-16:0-18:2(9Z,12Z)-TAG; TG(16:0/16:0/18:2(9Z,12Z))",
            "AraCyc: CPDQT-526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H98O6",
        "id": "cpd29081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 831.354,
        "name": "1,2-dihexadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-16:0-2-16:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-16:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride; 1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 16:0-16:1(9Z)-18:2(9Z,12Z)-TAG; TG(16:0/16:1(9Z)/18:2(9Z,12Z))",
            "AraCyc: CPDQT-527"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H96O6",
        "id": "cpd29082",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 829.338,
        "name": "1-16:0-2-16:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-16:1(9Z)-2-16:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride; 16:1(9Z)-16:1(9Z)-18:2(9Z,12Z)-TAG; TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))",
            "AraCyc: CPDQT-528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H94O6",
        "id": "cpd29083",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 827.322,
        "name": "1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-16:0-2-18:0-3-18:2(9Z,12Z)-triacylglyceride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-18:0-3-18:2(9Z,12Z)-triacylglyceride; 1-hexadecanoyl-2-octadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 16:0-18:0-18:2(9Z,12Z)-TAG; TG(16:0/18:0/18:2(9Z,12Z))",
            "AraCyc: CPDQT-530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H102O6",
        "id": "cpd29084",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 859.407,
        "name": "1-16:0-2-18:0-3-18:2(9Z,12Z)-triacylglyceride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "aliases": [
            "Name: 1-16:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride; 1-hexadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 16:0-18:1(9Z)-18:2(9Z,12Z)-TAG; TG(16:0/18:1(9Z)/18:2(9Z,12Z))",
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        "name": "1-16:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
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        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-16:1(9Z)-2-18:0-3-18:2(9Z,12Z)-triacylglyceride; 16:1(9Z)-18:0-18:2(9Z,12Z)-TAG; TG(16:1(9Z)/18:0/18:2(9Z,12Z))",
            "AraCyc: CPDQT-532"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H100O6",
        "id": "cpd29086",
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        "name": "1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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            "Name: 1-16:0-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride; 1-hexadecanoyl-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol; 16:0-18:2(9Z,12Z)-18:2(9Z,12Z)-TAG; TG(16:0/18:2(9Z,12Z)/18:2(9Z,12Z)); TG(16:0/18:2/18:2)",
            "AraCyc: CPDQT-533"
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        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-16:1(9Z)-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride; 16:1(9Z)-18:1(9Z)-18:2(9Z,12Z)-TAG; TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z)); TG(16:1/18:1/18:2)",
            "AraCyc: CPDQT-534"
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        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol",
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        "aliases": [
            "Name: 1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-16:1(9Z)-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride; 16:1(9Z)-18:2(9Z,12Z)-18:2(9Z,12Z)-TAG; TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)); TG(16:1/18:2/18:2)",
            "AraCyc: CPDQT-535"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd29089",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
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        "name": "1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "1-16:0-2-18:2(9Z,12Z)-3-18:3(9Z,12Z,15Z)-triacylglyceride",
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        "aliases": [
            "Name: 1-16:0-2-18:2(9Z,12Z)-3-18:3(9Z,12Z,15Z)-triacylglyceride; 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol; 16:0-18:2(9Z,12Z)-18:3(9Z,12Z,15Z)-TAG; TG(16:0/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)); TG(16:0/18:2/18:3)",
            "AraCyc: CPDQT-536"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H96O6",
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        "inchikey": "",
        "is_cofactor": 0,
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        "name": "1-16:0-2-18:2(9Z,12Z)-3-18:3(9Z,12Z,15Z)-triacylglyceride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "1,2-dioctadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
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        "aliases": [
            "Name: 1,2-dioctadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-18:0-2-18:0-3-18:2(9Z,12Z)-triacylglyceride; 18:0-18:0-18:2(9Z,12Z)-TAG; TG(18:0/18:0/18:2(9Z,12Z)); TG(18:0/18:0/18:2)",
            "AraCyc: CPDQT-537"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "mass": 887.461,
        "name": "1,2-dioctadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "1-18:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride",
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        "aliases": [
            "Name: 1-18:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride; 1-octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 18:0-18:1(9Z)-18:2(9Z,12Z)-TAG; TG(18:0/18:1(9Z)/18:2(9Z,12Z)); TG(18:0/18:1/18:2)",
            "AraCyc: CPDQT-538"
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        "deltagerr": 10000000.0,
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        "name": "1-18:0-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
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        "aliases": [
            "Name: 1-18:0-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride; 1-octadecanoyl-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol; 18:0-18:2(9Z,12Z)-18:2(9Z,12Z)-TAG; TG(18:0/18:2(9Z,12Z)/18:2(9Z,12Z)); TG(18:0/18:2/18:2)",
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        "name": "1-18:0-2-18:2(9Z,12Z)-3-18:2(9Z,12Z)-triacylglyceride",
        "notes": null,
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        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "1,2-di-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
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        "aliases": [
            "Name: 1,2-di-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-18:1(9Z)-2-18:1(9Z)-3-18:2(9Z,12Z)-triacylglyceride; 18:1(9Z)-18:1(9Z)-18:2(9Z,12Z)-TAG; TG(18:1(9Z)/18:1(9Z)/18:2(9Z,12Z)); TG(18:1/18:1/18:2)",
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        "deltagerr": 10000000.0,
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        "name": "1,2-di-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "1-(9Z-octadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol",
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            "Name: 1-(9Z-octadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol; 1-18:1(9Z)-2-18:2(9Z,15Z)-3-18:2(9Z,12Z)-triacylglyceride; 18:1(9Z)-18:2(9Z,15Z)-18:2(9Z,12Z)-TAG; TG(18:1(9Z)/18:2(9Z,15Z)/18:2(9Z,12Z)); TG(18:1/18:2/18:2)",
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        "name": "1-(9Z-octadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "HBP",
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        "aliases": [
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            "AraCyc: CPDQT-7",
            "PlantCyc: CPDQT-7"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "HBP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "hamamelose",
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        "aliases": [
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            "AraCyc: CPDQT-8",
            "PlantCyc: CPDQT-8"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O6",
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        "is_core": 1,
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        "name": "hamamelose",
        "notes": null,
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        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "1,7-heptanedicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7-heptanedicarboxylic acid; 1,9-nonanedioic; anchoic acid; azelaic acid; lepargylic acid; nonanedioate; nonanedioic acid",
            "AraCyc: CPDQT-80"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "13-hydroxy-tridecanoic acid",
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        "aliases": [
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        "deltagerr": 10000000.0,
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        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "(9Z)-12,13-epoxyoctadecenoic acid",
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        "aliases": [
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            "PlantCyc: CPDQT-98"
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        "name": "(9Z)-12,13-epoxyoctadecenoic acid",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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            "EcoCyc: CPLX-123"
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "CPLX-123",
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        "smiles": "",
        "source": "Secondary Database"
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        "aliases": [
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            "EcoCyc: CPLX-124"
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        "name": "CPLX-124",
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        "source": "Secondary Database"
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        "aliases": [
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            "EcoCyc: CPLX-125"
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        "deltagerr": 10000000.0,
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        "name": "CPLX-125",
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        "smiles": "",
        "source": "Secondary Database"
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        "is_obsolete": 0,
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        "mass": 10000000.0,
        "name": "CPLX-127",
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        "smiles": "",
        "source": "Secondary Database"
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        "aliases": [
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            "EcoCyc: CPLX-128"
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        "is_obsolete": 0,
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        "mass": 10000000.0,
        "name": "CPLX-128",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "aliases": [
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        "source": "Secondary Database"
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            "ChlamyCyc: Keto-Acid",
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            "RiceCyc: L-4-HYDROXY-PROLINE",
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        "source": "Secondary Database"
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        "name": "L-Methionine-sulfoxides",
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            "BrachyCyc: Lipoylated-domains",
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            "SoyCyc: Long-Chain-3-Hydroxyacyl-CoAs"
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            "BrachyCyc: Long-Chain-Acyl-CoAs",
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        "source": "Secondary Database"
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Methyl-acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl-acceptors",
            "ChlamyCyc: Methyl-acceptors",
            "RiceCyc: Methyl-acceptors",
            "SorghumCyc: Methyl-acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29404",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Methyl-acceptors",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Mono-Di-And-Tri-Saccharides-LT-600Da",
        "abstract_compound": null,
        "aliases": [
            "Name: Mono-Di-And-Tri-Saccharides-LT-600Da",
            "EcoCyc: Mono-Di-And-Tri-Saccharides-LT-600Da"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29405",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mono-Di-And-Tri-Saccharides-LT-600Da",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Multidrug",
        "abstract_compound": null,
        "aliases": [
            "Name: Multidrug",
            "BrachyCyc: Multidrug"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29406",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Multidrug",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Myo-inositol-penta-kis-phosphates",
        "abstract_compound": null,
        "aliases": [
            "Name: Myo-inositol-penta-kis-phosphates",
            "ChlamyCyc: Myo-inositol-penta-kis-phosphates"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29407",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Myo-inositol-penta-kis-phosphates",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5'-P-ribosyl-anthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-P-ribosyl-anthranilate; 5'-phosphoribosyl-anthranilate; 5-P-ribosyl-anthranilate; 5-phosphoribosyl-anthranilate; N-(5'-phosphoribosyl)-anthranilate; N-(5-phospho-D-ribosyl)-anthranilate; N-(5-phospho-beta-D-ribosyl)-anthranilate; N-(5-phosphoribosyl)-anthranilate",
            "RiceCyc: N-(5-PHOSPHORIBOSYL)-ANTHRANILATE",
            "iAbaylyiv4: N-(5-PHOSPHORIBOSYL)-ANTHRANILATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16NO9P",
        "id": "cpd29408",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.233,
        "name": "5'-P-ribosyl-anthranilate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-Acetyl-D-Hexosaminides",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-D-Hexosaminides",
            "BrachyCyc: N-Acetyl-D-Hexosaminides",
            "SorghumCyc: N-Acetyl-D-Hexosaminides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29409",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acetyl-D-Hexosaminides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-Terminal-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Terminal-Amino-Acids",
            "PoplarCyc: N-Terminal-Amino-Acids",
            "SoyCyc: N-Terminal-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29410",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Terminal-Amino-Acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-Terminal-Dipeptides",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Terminal-Dipeptides",
            "AraCyc: N-Terminal-Dipeptides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29411",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Terminal-Dipeptides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-terminal-octapeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-terminal-octapeptide",
            "AraCyc: N-terminal-octapeptide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29412",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-terminal-octapeptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N(6)-dimethylallyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N(6)-dimethylallyladenine; N6-dimethylallyladenine",
            "RiceCyc: N6-DIMETHYLALLYLADENINE",
            "SorghumCyc: N6-DIMETHYLALLYLADENINE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N5",
        "id": "cpd29413",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.246,
        "name": "N(6)-dimethylallyladenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N6-Methyladenine-containing-rRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Methyladenine-containing-rRNAs",
            "ChlamyCyc: N6-Methyladenine-containing-rRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29414",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N6-Methyladenine-containing-rRNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NAD(P)",
        "abstract_compound": null,
        "aliases": [
            "Name: NAD(P)",
            "RiceCyc: NAD(P)"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29415",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NAD(P)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NAD(P)H",
        "abstract_compound": null,
        "aliases": [
            "Name: NAD(P)H",
            "RiceCyc: NAD(P)H"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29416",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NAD(P)H",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NARL-MONOMER",
        "abstract_compound": null,
        "aliases": [
            "Name: NARL-MONOMER",
            "EcoCyc: NARL-MONOMER",
            "MetaCyc: NARL-MONOMER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29417",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NARL-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NARP-MONOMER",
        "abstract_compound": null,
        "aliases": [
            "Name: NARP-MONOMER",
            "EcoCyc: NARP-MONOMER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29418",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NARP-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NARQ-MONOMER",
        "abstract_compound": null,
        "aliases": [
            "Name: NARQ-MONOMER",
            "EcoCyc: NARQ-MONOMER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29419",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NARQ-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NARX-MONOMER",
        "abstract_compound": null,
        "aliases": [
            "Name: NARX-MONOMER",
            "EcoCyc: NARX-MONOMER"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29420",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NARX-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NAcMur-Peptide-Undecaprenols",
        "abstract_compound": null,
        "aliases": [
            "Name: NAcMur-Peptide-Undecaprenols",
            "BrachyCyc: NAcMur-Peptide-Undecaprenols",
            "MetaCyc: NAcMur-Peptide-Undecaprenols",
            "RiceCyc: NAcMur-Peptide-Undecaprenols"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C86H139N7O21P2R",
        "id": "cpd29421",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NAcMur-Peptide-Undecaprenols",
        "notes": [
            "GC"
        ],
        "pka": "1:89:12.05;1:90:13.72;1:93:13.04;1:102:3.79;1:105:3.30;1:107:2.82;1:109:1.71",
        "pkb": "1:87:11.34",
        "smiles": "*C([NH3+])CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]1NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NUC-5-PHOSPHATE",
        "abstract_compound": null,
        "aliases": [
            "Name: NUC-5-PHOSPHATE",
            "BrachyCyc: NUC-5-PHOSPHATE",
            "ChlamyCyc: NUC-5-PHOSPHATE",
            "RiceCyc: NUC-5-PHOSPHATE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NUC-5-PHOSPHATE",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "NUCLEOTIDE-SUGARS",
        "abstract_compound": null,
        "aliases": [
            "Name: NUCLEOTIDE-SUGARS",
            "MaizeCyc: NUCLEOTIDE-SUGARS"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29423",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NUCLEOTIDE-SUGARS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Non-Fructo-Fructofuranosyl-Acceptors",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-Fructo-Fructofuranosyl-Acceptors",
            "BrachyCyc: Non-Fructo-Fructofuranosyl-Acceptors"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29424",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-Fructo-Fructofuranosyl-Acceptors",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Non-lipoylated-domains",
        "abstract_compound": null,
        "aliases": [
            "Name: Non-lipoylated-domains",
            "BrachyCyc: Non-lipoylated-domains",
            "ChlamyCyc: Non-lipoylated-domains",
            "MaizeCyc: Non-lipoylated-domains",
            "PlantCyc: Non-lipoylated-domains",
            "PoplarCyc: Non-lipoylated-domains"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29425",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Non-lipoylated-domains",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "O-Antigens",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Antigens",
            "EcoCyc: O-Antigens",
            "MetaCyc: O-Antigens"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29426",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "O-Antigens",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3'-carboxypropionyl)benzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3'-carboxypropionyl)benzoyl-CoA; 2-Succinylbenzoyl-CoA; O-succinylbenzoyl-CoA; Succinylbenzoyl-CoA",
            "ChlamyCyc: O-SUCCINYLBENZOYL-COA",
            "RiceCyc: O-SUCCINYLBENZOYL-COA",
            "SorghumCyc: O-SUCCINYLBENZOYL-COA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H44N7O20P3S",
        "id": "cpd29427",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.716,
        "name": "2-(3'-carboxypropionyl)benzoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "OCTANOYL-ACP",
        "abstract_compound": null,
        "aliases": [
            "Name: OCTANOYL-ACP",
            "ChlamyCyc: OCTANOYL-ACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29428",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "OCTANOYL-ACP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "capryloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: capryloyl-CoA; octanoyl-CoA",
            "ChlamyCyc: OCTANOYL-COA",
            "RiceCyc: OCTANOYL-COA",
            "SorghumCyc: OCTANOYL-COA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H50N7O17P3S",
        "id": "cpd29429",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.732,
        "name": "capryloyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "OMPR-MONOMER",
        "abstract_compound": null,
        "aliases": [
            "Name: OMPR-MONOMER",
            "EcoCyc: OMPR-MONOMER"
        ],
        "charge": 0,
        "comprised_of": null,
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            "Name: PHOSPHO-TORS",
            "EcoCyc: PHOSPHO-TORS"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "PHOSPHO-TORS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "PHOSPHO-TORS850",
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        "aliases": [
            "Name: PHOSPHO-TORS850",
            "EcoCyc: PHOSPHO-TORS850"
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "PHOSPHO-UHPB",
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        "aliases": [
            "Name: PHOSPHO-UHPB",
            "EcoCyc: PHOSPHO-UHPB"
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "1,2-dihydroxypropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydroxypropane; 1,2-propane-diol; 1,2-propanediol; L-1,2-propanediol; propane-1,2-diol; propanediol; propylene glycol",
            "RiceCyc: PROPANE-1,2-DIOL"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H8O2",
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        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.095,
        "name": "1,2-dihydroxypropane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "PROTEIN-CHEA",
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        "aliases": [
            "Name: PROTEIN-CHEA",
            "EcoCyc: PROTEIN-CHEA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29527",
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        "linked_compound": null,
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        "name": "PROTEIN-CHEA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "PROTEIN-NRII",
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        "aliases": [
            "Name: PROTEIN-NRII",
            "EcoCyc: PROTEIN-NRII"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "PROTEIN-NRII",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "PROTEIN-NRIIP",
        "abstract_compound": null,
        "aliases": [
            "Name: PROTEIN-NRIIP",
            "EcoCyc: PROTEIN-NRIIP"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PROTEIN-NRIIP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "PROTEIN-NRIP",
        "abstract_compound": null,
        "aliases": [
            "Name: PROTEIN-NRIP",
            "EcoCyc: PROTEIN-NRIP"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29530",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PROTEIN-NRIP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "PROTEIN-PII2",
        "abstract_compound": null,
        "aliases": [
            "Name: PROTEIN-PII2",
            "EcoCyc: PROTEIN-PII2"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29531",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PROTEIN-PII2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "PTSH-MONOMER",
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        "aliases": [
            "Name: PTSH-MONOMER",
            "EcoCyc: PTSH-MONOMER",
            "MetaCyc: PTSH-MONOMER"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PTSH-MONOMER",
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        "pkb": "1:7:7.25;1:8:6.53;1:10:-7.61",
        "smiles": "*[NH2+][C@@H](Cc1cnc[nH]1)C(*)=O",
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            "EcoCyc: PTSH-PHOSPHORYLATED",
            "MetaCyc: Hpr-pi-phospho-L-histidines; PTS-I-pi-phospho-L-histidines; PTSH-PHOSPHORYLATED; Protein-pi-phospho-L-histidines"
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        "deltagerr": 10000000.0,
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        "name": "PTSH-PHOSPHORYLATED",
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        "smiles": "*[NH2+][C@@H](Cc1cncn1P(=O)([O-])[O-])C(*)=O",
        "source": "Primary Database"
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        "abbreviation": "PTSI-MONOMER",
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        "aliases": [
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            "EcoCyc: PTSI-MONOMER"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29534",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PTSI-MONOMER",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "PTSI-PHOSPHORYLATED",
        "abstract_compound": null,
        "aliases": [
            "Name: PTSI-PHOSPHORYLATED",
            "EcoCyc: PTSI-PHOSPHORYLATED"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "PTSI-PHOSPHORYLATED",
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        "pka": "",
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        "source": "Secondary Database"
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        "abbreviation": "PYRUVFORMLY-CPLX",
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        "aliases": [
            "Name: PYRUVFORMLY-CPLX",
            "EcoCyc: PYRUVFORMLY-CPLX"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
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        "name": "PYRUVFORMLY-CPLX",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "PYRUVFORMLY-INACTIVE-CPLX",
        "abstract_compound": null,
        "aliases": [
            "Name: PYRUVFORMLY-INACTIVE-CPLX",
            "EcoCyc: PYRUVFORMLY-INACTIVE-CPLX"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PYRUVFORMLY-INACTIVE-CPLX",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "Peptide-Antibiotics",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide-Antibiotics",
            "EcoCyc: Peptide-Antibiotics"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29538",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptide-Antibiotics",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Peptide-containing-Lysine-or-Arginines",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptide-containing-Lysine-or-Arginines",
            "PoplarCyc: Peptide-containing-Lysine-or-Arginines",
            "SoyCyc: Peptide-containing-Lysine-or-Arginines"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29539",
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        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptide-containing-Lysine-or-Arginines",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Peptidyl-L-AminoAcids",
        "abstract_compound": null,
        "aliases": [
            "Name: Peptidyl-L-AminoAcids",
            "BrachyCyc: Peptidyl-L-AminoAcids",
            "ChlamyCyc: Peptidyl-L-AminoAcids",
            "SorghumCyc: Peptidyl-L-AminoAcids"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Peptidyl-L-AminoAcids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "Phosphorylases-a",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphorylases-a",
            "RiceCyc: Phosphorylases-a",
            "SorghumCyc: Phosphorylases-a"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd29541",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphorylases-a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phosphorylases-b",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphorylases-b",
            "RiceCyc: Phosphorylases-b",
            "SorghumCyc: Phosphorylases-b"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29542",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphorylases-b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
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        "abbreviation": "Polynucleotides",
        "abstract_compound": null,
        "aliases": [
            "Name: Polynucleotides",
            "ChlamyCyc: Polynucleotides"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29543",
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        "name": "Polynucleotides",
        "notes": null,
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        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "Prenyl-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Prenyl-tRNAs",
            "AraCyc: Prenyl-tRNAs",
            "BrachyCyc: Prenyl-tRNAs",
            "PlantCyc: Prenyl-tRNAs",
            "RiceCyc: Prenyl-tRNAs",
            "SorghumCyc: Prenyl-tRNAs"
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        "charge": 0,
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        "name": "Prenyl-tRNAs",
        "notes": null,
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        "smiles": "",
        "source": "Secondary Database"
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        "abbreviation": "Protein-6-N-lipoyl-lysine",
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        "aliases": [
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            "BrachyCyc: Protein-6-N-lipoyl-lysine",
            "ChlamyCyc: Protein-6-N-lipoyl-lysine"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29545",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Protein-6-N-lipoyl-lysine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Protein-6-N-octanoyl-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-6-N-octanoyl-lysine",
            "BrachyCyc: Protein-6-N-octanoyl-lysine",
            "ChlamyCyc: Protein-6-N-octanoyl-lysine"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29546",
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        "name": "Protein-6-N-octanoyl-lysine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Protein-N-6-octanoyl-lysines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-N-6-octanoyl-lysines",
            "BrachyCyc: Protein-N-6-octanoyl-lysines",
            "ChlamyCyc: Protein-N-6-octanoyl-lysines"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Protein-N-6-octanoyl-lysines",
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        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "Protein-N-Terminal-Prolines",
        "abstract_compound": null,
        "aliases": [
            "Name: Protein-N-Terminal-Prolines",
            "PoplarCyc: Protein-N-Terminal-Prolines",
            "SoyCyc: Protein-N-Terminal-Prolines"
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        "charge": 0,
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        "mass": 10000000.0,
        "name": "Protein-N-Terminal-Prolines",
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        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "Protein-Prolines",
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        "aliases": [
            "Name: Protein-Prolines",
            "PoplarCyc: Protein-Prolines",
            "SoyCyc: Protein-Prolines"
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        "deltagerr": 10000000.0,
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        "name": "Protein-Prolines",
        "notes": null,
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        "source": "Secondary Database"
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    {
        "abbreviation": "Protein-Tyrosine-Phosphates",
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        "aliases": [
            "Name: Protein-Tyrosine-Phosphates",
            "RiceCyc: Protein-Tyrosine-Phosphates",
            "SorghumCyc: Protein-Tyrosine-Phosphates"
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            "RiceCyc: RNA(N)"
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            "ChlamyCyc: RNA-N",
            "SorghumCyc: RNA-N"
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            "BrachyCyc: RNAs",
            "ChlamyCyc: RNAs"
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        "aliases": [
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            "RiceCyc: RUBISCO-LYSINE",
            "SorghumCyc: RUBISCO-LYSINE"
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        "name": "RUBISCO-LYSINE",
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        "abbreviation": "RUBISCO-METHYL-LYSINE",
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        "aliases": [
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            "ChlamyCyc: RUBISCO-METHYL-LYSINE",
            "RiceCyc: RUBISCO-METHYL-LYSINE",
            "SorghumCyc: RUBISCO-METHYL-LYSINE"
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        "abbreviation": "Red-Demethylmenaquinol-Oxidoreductases",
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        "aliases": [
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            "EcoCyc: Red-Demethylmenaquinol-Oxidoreductases"
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        "name": "Red-Demethylmenaquinol-Oxidoreductases",
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        "source": "Secondary Database"
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        "abbreviation": "Retinyl-Esters",
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        "aliases": [
            "Name: Retinyl-Esters",
            "ChlamyCyc: Retinyl-Esters"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Retinyl-Esters",
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        "pkb": "",
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        "source": "Secondary Database"
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        "abbreviation": "Ribulose",
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        "aliases": [
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            "RiceCyc: Ribulose",
            "SorghumCyc: Ribulose"
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        "abbreviation": "salicyloyl-CoA",
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        "aliases": [
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            "RiceCyc: SALICYLOYL-COA",
            "SorghumCyc: SALICYLOYL-COA"
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            "Name: Se4+",
            "PlantCyc: SE+4"
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        "abbreviation": "Sn-3-GPC",
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        "aliases": [
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        "name": "Sn-3-GPC",
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        "abbreviation": "solanyl pyrophosphate",
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            "ChlamyCyc: SOLANYL-PYROPHOSPHATE",
            "RiceCyc: SOLANYL-PYROPHOSPHATE"
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        "name": "solanyl pyrophosphate",
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            "SorghumCyc: SORBOSE"
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        "source": "Secondary Database"
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        "abbreviation": "SPHINGOSINE-CERAMIDES",
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            "MaizeCyc: SPHINGOSINE-CERAMIDES"
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        "abbreviation": "strange group",
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        "abbreviation": "SUCB-S-SUCCINYLDIHYDROLIPOATE",
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        "abbreviation": "Some-tRNA",
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            "AraCyc: Some-tRNA",
            "BrachyCyc: Some-tRNA",
            "ChlamyCyc: Some-tRNA",
            "PlantCyc: Some-tRNA",
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        "abbreviation": "a 4-stigmasten-3-one",
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        "aliases": [
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            "ChlamyCyc: Unknown-Quinols",
            "DF_Athaliana: Unknown-Quinols"
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        "abbreviation": "Unknown-Quinones",
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            "Name: Unknown-Quinones",
            "BrachyCyc: Unknown-Quinones",
            "ChlamyCyc: Unknown-Quinones",
            "DF_Athaliana: Unknown-Quinones"
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        "abbreviation": "Xyloglucan-Xylosyl-Residue",
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        "abbreviation": "Xyloglucans-Galactose",
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        "abbreviation": "(Z)-hexadec-11-enoyl-ACP",
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        "abbreviation": "ZnCl2",
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            "PoplarCyc: a-long-chain-alcohol",
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        "abbreviation": "a-long-chain-ester",
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        "aliases": [
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        "abbreviation": "a_fatty_aldehyde",
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        "aliases": [
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        "abbreviation": "a_glycerophosphodiester",
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        "abbreviation": "a_primary_alcohol",
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        "abbreviation": "a_reduced_quinone",
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        "abbreviation": "a_secondary_alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: a_secondary_alcohol",
            "RiceCyc: a_secondary_alcohol"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a_secondary_alcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "an_acid",
        "abstract_compound": null,
        "aliases": [
            "Name: an_acid",
            "RiceCyc: an_acid"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29638",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "an_acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "an_aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: an_aldehyde",
            "RiceCyc: an_aldehyde"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "an_aldehyde",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "an_aldehyde_or_ketone",
        "abstract_compound": null,
        "aliases": [
            "Name: an_aldehyde_or_ketone",
            "RiceCyc: an_aldehyde_or_ketone"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29640",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "an_aldehyde_or_ketone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "an_alkane",
        "abstract_compound": null,
        "aliases": [
            "Name: an_alkane",
            "RiceCyc: an_alkane"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "an_alkane",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apolipoprotein",
        "abstract_compound": null,
        "aliases": [
            "Name: apolipoprotein",
            "AraCyc: apolipoprotein"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29642",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "apolipoprotein",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "aprimaryalcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: aprimaryalcohol",
            "BrachyCyc: aprimaryalcohol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29643",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "aprimaryalcohol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-ribulose-1,5-P2",
        "abstract_compound": null,
        "aliases": [
            "Name: D-ribulose-1,5-P2; D-ribulose-1,5-bisphosphate; D-ribulose-1,5-diphosphate; ribulose 1,5-bisphosphate",
            "RiceCyc: d-ribulose-1,5-p_{2}"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12O11P2",
        "id": "cpd29644",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 310.091,
        "name": "D-ribulose-1,5-P2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "D-sedoheptulose-1,7-P2",
        "abstract_compound": null,
        "aliases": [
            "Name: D-sedoheptulose-1,7-P2; D-sedoheptulose-1,7-bisphosphate; D-sedoheptulose-1,7-diphosphate; SBP; sedoheptulose 1,7-bisphosphate",
            "RiceCyc: d-sedoheptulose-1,7-p_{2}"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H16O13P2",
        "id": "cpd29645",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 370.143,
        "name": "D-sedoheptulose-1,7-P2",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "IPP",
        "abstract_compound": null,
        "aliases": [
            "Name: IPP; delta(3)-isopentenyl-PP; delta3-isopentenyl-PP; isopentenyl diphosphate; isopentenyl pyrophosphate; isopentenyl-pp",
            "RiceCyc: delta(3)-isopentenyl-pp"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H12O7P2",
        "id": "cpd29646",
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        "linked_compound": null,
        "mass": 246.093,
        "name": "IPP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "tRNAglyT",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAglyT",
            "MaizeCyc: glyT-tRNA"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29647",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAglyT",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
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    {
        "abbreviation": "tRNAglyU",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAglyU",
            "MaizeCyc: glyU-tRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29648",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAglyU",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tRNAglyV",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAglyV",
            "MaizeCyc: glyV-tRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29649",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAglyV",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tRNAglyW",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAglyW",
            "MaizeCyc: glyW-tRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29650",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAglyW",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tRNAglyX",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAglyX",
            "MaizeCyc: glyX-tRNA"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29651",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAglyX",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tRNAglyY",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAglyY",
            "MaizeCyc: glyY-tRNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29652",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAglyY",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (1,4,5)-trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (1,4,5)-trisphosphate; D-myo-inositol (1,4,5)-trisphosphate; I(1,4,5)P3; Ins(1,4,5)P3; inositol (1,4,5)-trisphosphate",
            "RiceCyc: inositol_1,4,5-trisphosphate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O15P3",
        "id": "cpd29653",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.073,
        "name": "1D-myo-inositol (1,4,5)-trisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "inositol_145-trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: inositol_145-trisphosphate",
            "PlantCyc: inositol_145-trisphosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O15P3",
        "id": "cpd29654",
        "inchikey": "",
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        "linked_compound": null,
        "mass": 417.073,
        "name": "inositol_145-trisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(S)-1-pyrroline-5-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-1-pyrroline-5-carboxylate; 1-pyrroline-5-carboxylate; L-1-pyrroline-5-carboxylate; L-delta1-pyrroline-5-carboxylate; delta-1-pyrroline-5-carboxylate; delta-1-pyrroline-5-carboxylic acid; pyrroline 5-carboxylate",
            "RiceCyc: l-delta(1)-pyrroline_5-carboxylate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO2",
        "id": "cpd29655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.116,
        "name": "(S)-1-pyrroline-5-carboxylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "l-delta1-pyrroline_5-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: l-delta1-pyrroline_5-carboxylate",
            "PlantCyc: l-delta1-pyrroline_5-carboxylate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H7NO2",
        "id": "cpd29656",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.116,
        "name": "l-delta1-pyrroline_5-carboxylate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L,L-SDAP",
        "abstract_compound": null,
        "aliases": [
            "Name: L,L-SDAP; N-succinyl-L,L-2,6-diaminopimelate; N-succinyl-L-2,6-diaminoheptanedioate; N-succinyl-LL-2,6-diaminoheptanedioate",
            "RiceCyc: n-succinylll-2,6-diaminopimelate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N2O7",
        "id": "cpd29657",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.272,
        "name": "L,L-SDAP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "rRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: rRNAs",
            "ChlamyCyc: rRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29658",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "rRNAs",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "signal-peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: signal-peptide",
            "AraCyc: signal-peptide",
            "MetaCyc: signal-peptide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29659",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "signal-peptide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA-Containing-Guanine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-Guanine",
            "BrachyCyc: tRNA-Containing-Guanine",
            "ChlamyCyc: tRNA-Containing-Guanine",
            "RiceCyc: tRNA-Containing-Guanine",
            "SorghumCyc: tRNA-Containing-Guanine"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-Guanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tRNA-Containing-Queuine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA-Containing-Queuine",
            "BrachyCyc: tRNA-Containing-Queuine",
            "ChlamyCyc: tRNA-Containing-Queuine",
            "MaizeCyc: tRNA-Containing-Queuine",
            "PoplarCyc: tRNA-Containing-Queuine",
            "RiceCyc: tRNA-Containing-Queuine"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNA-Containing-Queuine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tRNAs-with-N7-methyl-guanine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNAs-with-N7-methyl-guanine",
            "BrachyCyc: tRNAs-with-N7-methyl-guanine",
            "ChlamyCyc: tRNAs-with-N7-methyl-guanine",
            "MaizeCyc: tRNAs-with-N7-methyl-guanine"
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        "charge": 0,
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        "deltag": 10000000.0,
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tRNAs-with-N7-methyl-guanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-isocitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-isocitrate; I-CIT; isocitrate; isocitric acid; pentaric acid, 3-carboxy-2,3-dideoxy-; threo-Ds-isocitrate",
            "RiceCyc: threo-d(s)-iso-citrate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O7",
        "id": "cpd29663",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.125,
        "name": "D-isocitrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-isocitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-isocitrate",
            "PlantCyc: threo-ds-iso-citrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8O7",
        "id": "cpd29664",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 192.125,
        "name": "D-isocitrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl",
            "BiGG: 1agpe181",
            "iAF1260: 1agpe181",
            "iMA945: 1agpe181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H46NO7P",
        "id": "cpd29665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1-Acyl-sn-glycero-3-phosphoethanolamine octadec-11-enoyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,3-Dihydro-2,3-dihydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydro-2,3-dihydroxybenzoate",
            "BiGG: 23ddhb",
            "iAF1260: 23ddhb",
            "iJR904: 23ddhb",
            "iMA945: 23ddhb",
            "iMO1056: 23ddhb"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7O4",
        "id": "cpd29666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2,3-Dihydro-2,3-dihydroxybenzoate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "C'-(3-Indolyl)-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C'-(3-Indolyl)-glycerol 3-phosphate",
            "BiGG: 3ig3p",
            "JP_Creinhardtii_MSB: M_3ig3p_h",
            "iAF1260: 3ig3p",
            "iAF692: 3ig3p",
            "iGT196: 3ig3p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H13NO6P",
        "id": "cpd29667",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "C'-(3-Indolyl)-glycerol 3-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-(1-D-Ribitylamino)-5-aminouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(1-D-Ribitylamino)-5-aminouracil",
            "BiGG: 4r5au",
            "JP_Creinhardtii_MSB: M_4r5au_h",
            "iAF1260: 4r5au",
            "iAF692: 4r5au",
            "iGT196: 4r5au"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H16N4O6",
        "id": "cpd29668",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-(1-D-Ribitylamino)-5-aminouracil",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "5-Methylthio-5-deoxy-D-ribose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methylthio-5-deoxy-D-ribose 1-phosphate",
            "BiGG: 5mdr1p",
            "JP_Creinhardtii_MSB: M_5mdr1p_c",
            "iAF1260: 5mdr1p",
            "iAF692: 5mdr1p",
            "iIT341: 5mdr1p"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O7PS",
        "id": "cpd29669",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-Methylthio-5-deoxy-D-ribose 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "6-hydroxymethyl dihydropterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxymethyl dihydropterin",
            "BiGG: 2ahhmp; 6hmhpt",
            "TS_Athaliana: met127_c",
            "iAF1260: 6hmhpt",
            "iAF692: 6hmhpt",
            "iGT196: 6hmhpt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H9N5O2",
        "id": "cpd29670",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "6-hydroxymethyl dihydropterin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ADP-D-glycero-D-manno-heptose",
        "abstract_compound": null,
        "aliases": [
            "Name: ADP-D-glycero-D-manno-heptose",
            "BiGG: adphep_DD",
            "iAF1260: adphep-DD",
            "iGT196: adphep-D,D",
            "iJR904: adphep-D,D",
            "iMA945: adphep-DD"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H25N5O16P2",
        "id": "cpd29671",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ADP-D-glycero-D-manno-heptose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "apoprotein [acyl carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: apoprotein [acyl carrier protein]",
            "BiGG: apoACP",
            "JP_Creinhardtii_MSB: M_apoACP_c; M_apoACP_h",
            "iAF1260: apoACP",
            "iGT196: apoACP",
            "iJR904: apoACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "HOR",
        "id": "cpd29672",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "apoprotein [acyl carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N(omega)-(L-Arginino)succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: N(omega)-(L-Arginino)succinate",
            "BiGG: argsuc",
            "JP_Creinhardtii_MSB: M_argsuc_c",
            "iAF1260: argsuc",
            "iAF692: argsuc",
            "iGT196: argsuc"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17N4O6",
        "id": "cpd29673",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N(omega)-(L-Arginino)succinate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Calcium",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium",
            "BiGG: ca2",
            "iAF1260: ca2",
            "iAF692: ca2",
            "iGT196: ca2",
            "iMA945: ca2"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ca",
        "id": "cpd29674",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,3-dihydroxicinnamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxicinnamic acid",
            "BiGG: dhcinnm",
            "iAF1260: dhcinnm",
            "iJR904: dhcinnm"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7O4",
        "id": "cpd29675",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2,3-dihydroxicinnamic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Dihydroneopterin monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dihydroneopterin monophosphate",
            "BiGG: dhpmp",
            "JP_Creinhardtii_MSB: M_dhpmp_c",
            "iAF1260: dhpmp",
            "iAF692: dhpmp",
            "iGT196: dhpmp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13N5O7P",
        "id": "cpd29676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dihydroneopterin monophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-Glycero-D-manno-heptose 1,7-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glycero-D-manno-heptose 1,7-bisphosphate",
            "BiGG: gmhep17bp",
            "iAF1260: gmhep17bp",
            "iGT196: gmhep17bp",
            "iIT341: gmhep17bp",
            "iJR904: gmhep17bp"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14O13P2",
        "id": "cpd29677",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Glycero-D-manno-heptose 1,7-bisphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "KDO(2)-lipid IV(A) with laurate",
        "abstract_compound": null,
        "aliases": [
            "Name: KDO(2)-lipid IV(A) with laurate",
            "BiGG: kdo2lipid4L",
            "iAF1260: kdo2lipid4L",
            "iJR904: kdo2lipid4L",
            "iMA945: kdo2lipid4L",
            "iRR1083: kdo2lipid4L"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C96H172N2O38P2",
        "id": "cpd29678",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "KDO(2)-lipid IV(A) with laurate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate",
            "BiGG: lipidX; lipidX_HP",
            "iAF1260: lipidX",
            "iJR904: lipidX",
            "iMA945: lipidX",
            "iRR1083: lipidX"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H65NO12P",
        "id": "cpd29679",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cis-octadec-11-enoyl-[acyl-carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-octadec-11-enoyl-[acyl-carrier protein]",
            "BiGG: octeACP",
            "JP_Creinhardtii_MSB: M_octeACP_h",
            "iAF1260: octeACP",
            "iIT341: octeACP",
            "iJN746: octeACP"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H53N2O8PRS",
        "id": "cpd29680",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cis-octadec-11-enoyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "D-Tagatose 1,6-biphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Tagatose 1,6-biphosphate",
            "BiGG: tagdp__D",
            "iAF1260: tagdp-D",
            "iJR904: tagdp-D",
            "iMA945: tagdp-D",
            "iMM904: tagdp-D"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12O12P2",
        "id": "cpd29681",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Tagatose 1,6-biphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "trdox",
        "abstract_compound": null,
        "aliases": [
            "Name: trdox",
            "iIN800: thidisu"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29682",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "trdox",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dag3p_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: 12dag3p_BS",
            "iIN800: phosda"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29683",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "12dag3p_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "12dgr_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: 12dgr_BS",
            "iIN800: diglyrd"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29684",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "12dgr_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "cdpdag_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: cdpdag_BS",
            "BiGG: cdpdag_SC",
            "iIN800: cdpdag_SC",
            "iMM904: cdpdag_SC",
            "iND750: cdpdag_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cdpdag_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "pglyp_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: pglyp_BS",
            "BiGG: pgp_SC",
            "iIN800: pgp_SC",
            "iMM904: pgp_SC",
            "iND750: pgp_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29686",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "pglyp_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ps_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: ps_BS",
            "BiGG: ps_EC; ps_HP; ps_SA; ps_SC; ps_hs",
            "iIN800: ps_SC",
            "iMM904: ps_SC",
            "iND750: ps_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ps_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "psetha_BS",
        "abstract_compound": null,
        "aliases": [
            "Name: psetha_BS",
            "BiGG: pe_EC; pe_HP; pe_SA; pe_SC; pe_hs",
            "iIN800: pe_SC",
            "iMM904: pe_SC",
            "iND750: pe_SC"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29688",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "psetha_BS",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phosphatidylglycerophosphate (Ecoli)",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (Ecoli)",
            "BiGG: pgp_EC",
            "iJR904: pgp_EC",
            "iSB619: pgp_EC"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H12O13P2R2",
        "id": "cpd29689",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatidylglycerophosphate (Ecoli)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gly-L-asn",
        "abstract_compound": null,
        "aliases": [
            "Name: gly-L-asn",
            "iMA945: glyLasn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11N3O4",
        "id": "cpd29690",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "gly-L-asn",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gly-L-gln",
        "abstract_compound": null,
        "aliases": [
            "Name: gly-L-gln",
            "iMA945: glyLgln"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N3O4",
        "id": "cpd29691",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "gly-L-gln",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gly-L-gly",
        "abstract_compound": null,
        "aliases": [
            "Name: gly-L-gly",
            "iMA945: glyLglu"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O5",
        "id": "cpd29692",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "gly-L-gly",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "gly-L-met",
        "abstract_compound": null,
        "aliases": [
            "Name: gly-L-met",
            "iMA945: glyLmet"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N2O3S",
        "id": "cpd29693",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "gly-L-met",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-ala-gly",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ala-gly",
            "iMA945: Lalagly"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H13N2O2",
        "id": "cpd29694",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-ala-gly",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-ala-L-asp",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ala-L-asp",
            "iMA945: LalaLasp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H11N2O5",
        "id": "cpd29695",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-ala-L-asp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-ala-L-gln",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ala-L-gln",
            "iMA945: LalaLgln"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15N3O4",
        "id": "cpd29696",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-ala-L-gln",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-ala-L-his",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ala-L-his",
            "iMA945: LalaLhis"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H14N4O3",
        "id": "cpd29697",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-ala-L-his",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-ala-L-leu",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ala-L-leu",
            "iMA945: LalaLleu"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H18N2O3",
        "id": "cpd29698",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-ala-L-leu",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-ala-L-thr",
        "abstract_compound": null,
        "aliases": [
            "Name: L-ala-L-thr",
            "iMA945: LalaLthr"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H14N2O4",
        "id": "cpd29699",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-ala-L-thr",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-met-L-ala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-met-L-ala",
            "iMA945: LmetLala"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H16N2O3S",
        "id": "cpd29700",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-met-L-ala",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(S)-2-Methyl-3-oxopropanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-Methyl-3-oxopropanoyl-CoA",
            "iMEO21: mmcoa_S"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H36N7O19P3S",
        "id": "cpd29701",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(S)-2-Methyl-3-oxopropanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(R)-2-Methyl-3-oxopropanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Methyl-3-oxopropanoyl-CoA",
            "iMEO21: mmcoa_R"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H36N7O19P3S",
        "id": "cpd29702",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(R)-2-Methyl-3-oxopropanoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone",
            "iMEO21: 25dhpp25drapp"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N5O8P",
        "id": "cpd29703",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(E,E,E,E,E,E,E,Z,Z) Decaprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E,E,E,E,E,E,Z,Z) Decaprenyl diphosphate",
            "BiGG: decdp_tb",
            "iGT196: decdp_tb",
            "iMEO21: decdp_tb",
            "iNJ661: decdp_tb"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H82O7P2",
        "id": "cpd29704",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(E,E,E,E,E,E,E,Z,Z) Decaprenyl diphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "tetracosanoyl-CoA  (n-C24:0CoA)",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracosanoyl-CoA (n-C24:0CoA)",
            "BiGG: ttccoa",
            "iMM904: ttccoa",
            "iND750: ttccoa"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H78N7O17P3S",
        "id": "cpd29705",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "tetracosanoyl-CoA  (n-C24:0CoA)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "1,2 diacylglycerol (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2 diacylglycerol (S. typhimurium)",
            "BiGG: 12dgr2_ST",
            "iRR1083: 12dgr2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C1752H3330O250",
        "id": "cpd29706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1,2 diacylglycerol (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "acyl-glycerophosphoethanolamine (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl-glycerophosphoethanolamine (S. typhimurium)",
            "iRR1083: agpe2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29707",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "acyl-glycerophosphoethanolamine (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "acyl-glycerolphosphoglycerol (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: acyl-glycerolphosphoglycerol (S. typhimurium)",
            "iRR1083: agpg2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "acyl-glycerolphosphoglycerol (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "ala-L-glu-D",
        "abstract_compound": null,
        "aliases": [
            "Name: ala-L-glu-D",
            "iRR1083: ala-L-glu-D"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29709",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ala-L-glu-D",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-Ala-?-D-Glu-diaminopimelate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-?-D-Glu-diaminopimelate",
            "iRR1083: ala-L-glu-D-dap"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Ala-?-D-Glu-diaminopimelate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "CDP diacylglycerol (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP diacylglycerol (S. typhimurium)",
            "iRR1083: cdpdag2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29711",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CDP diacylglycerol (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Cardiolipin (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cardiolipin (S. typhimurium)",
            "BiGG: clpn2_ST",
            "iRR1083: clpn2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29712",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cardiolipin (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Copper +1",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper +1",
            "iRR1083: cu1"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29713",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Copper +1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "fluoroquinolone deriv",
        "abstract_compound": null,
        "aliases": [
            "Name: fluoroquinolone deriv",
            "iRR1083: flqn"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29714",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "fluoroquinolone deriv",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Lipopolysaccharide-O5 (Salmonella)",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipopolysaccharide-O5 (Salmonella)",
            "iRR1083: lpsO5_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29715",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Lipopolysaccharide-O5 (Salmonella)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "lipopolysaccharide core in salmonella",
        "abstract_compound": null,
        "aliases": [
            "Name: lipopolysaccharide core in salmonella",
            "iRR1083: lpscore_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29716",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "lipopolysaccharide core in salmonella",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "o-antigen Salmonella typhimurium",
        "abstract_compound": null,
        "aliases": [
            "Name: o-antigen Salmonella typhimurium",
            "iRR1083: oa_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "o-antigen Salmonella typhimurium",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Octadecatetraenoic acid (n-C18:4)",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecatetraenoic acid (n-C18:4)",
            "iRR1083: ocdcte"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29719",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Octadecatetraenoic acid (n-C18:4)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Octadecatetraenoyl-ACP (n-C18:4ACP)",
        "abstract_compound": null,
        "aliases": [
            "Name: Octadecatetraenoyl-ACP (n-C18:4ACP)",
            "iRR1083: ocdcteACP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29720",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Octadecatetraenoyl-ACP (n-C18:4ACP)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phosphatidate (S. typhimurium)",
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        "aliases": [
            "Name: Phosphatidate (S. typhimurium)",
            "BiGG: pa2_ST",
            "iRR1083: pa2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29721",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatidate (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phosphatidylethanolamine (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylethanolamine (S. typhimurium)",
            "BiGG: pe2_ST",
            "iRR1083: pe2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29722",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatidylethanolamine (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "peptidoglycan subunit of Salmonella",
        "abstract_compound": null,
        "aliases": [
            "Name: peptidoglycan subunit of Salmonella",
            "BiGG: peptido_ST",
            "iRR1083: peptido_ST"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "peptidoglycan subunit of Salmonella",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phosphatidylglycerol (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (S. typhimurium)",
            "BiGG: pg2_ST",
            "iRR1083: pg2_ST"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29724",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatidylglycerol (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phosphatidylglycerophosphate (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (S. typhimurium)",
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29725",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatidylglycerophosphate (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Phosphatidylserine (S. typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylserine (S. typhimurium)",
            "BiGG: ps2_ST",
            "iRR1083: ps2_ST"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29726",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatidylserine (S. typhimurium)",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Secondary Database"
    },
    {
        "abbreviation": "Undecaprenyl diphosphate galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl diphosphate galactose",
            "BiGG: udcpg",
            "iRR1083: udcpg"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29727",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Undecaprenyl diphosphate galactose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Undecaprenyl diphosphate galactose-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl diphosphate galactose-rhamnose",
            "BiGG: udcpgr",
            "iRR1083: udcpgr"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29728",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Undecaprenyl diphosphate galactose-rhamnose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Undecaprenyl diphosphate galactose-rhamnose-mannose",
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        "aliases": [
            "Name: Undecaprenyl diphosphate galactose-rhamnose-mannose",
            "BiGG: udcpgrm",
            "iRR1083: udcpgrm"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29729",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Undecaprenyl diphosphate galactose-rhamnose-mannose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose",
            "BiGG: udcpo4",
            "iRR1083: udcpo4"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose",
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        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose-acetyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose-acetyl",
            "BiGG: udcpo5",
            "iRR1083: udcpo5"
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Undecaprenyl diphosphate galactose-rhamnose-mannose-abequose-acetyl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "2-Demethylmenaquinone 7",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Demethylmenaquinone 7",
            "BiGG: 2dmmq7",
            "iSO783: 2dmmq7",
            "iYO844: 2dmmq7"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H62O2",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-Demethylmenaquinone 7",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "flavin mononucleotide reduced",
        "abstract_compound": null,
        "aliases": [
            "Name: flavin mononucleotide reduced",
            "BiGG: fmnRD",
            "iSO783: fmnRD",
            "iYO844: fmnRD"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H21N4O9P",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "flavin mononucleotide reduced",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "BETA-HYDROXY-4BETA-METHYL-5ALPHA-CHOLEST",
        "abstract_compound": null,
        "aliases": [
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29734",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "BETA-HYDROXY-4BETA-METHYL-5ALPHA-CHOLEST",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "CPD-1981",
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        "aliases": [
            "Name: CPD-1981",
            "DF_Athaliana: CPD-1981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29735",
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        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "CPD-1981",
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        "source": "Published Model"
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    {
        "abbreviation": "CPD-520",
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        "aliases": [
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            "DF_Athaliana: CPD-520"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "CPD-520",
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        "source": "Published Model"
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        "abbreviation": "CPD-7670",
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        "aliases": [
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            "DF_Athaliana: CPD-7670"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29737",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "CPD-7670",
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        "source": "Published Model"
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    {
        "abbreviation": "CPD-8111",
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        "aliases": [
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            "DF_Athaliana: CPD-8111"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29738",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "CPD-8111",
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        "source": "Published Model"
    },
    {
        "abbreviation": "CPD-842",
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        "aliases": [
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            "DF_Athaliana: CPD-842"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
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        "name": "CPD-842",
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        "source": "Published Model"
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    {
        "abbreviation": "CPDQT-10",
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        "aliases": [
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            "DF_Athaliana: CPDQT-10"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "inchikey": "",
        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "CPDQT-10",
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        "source": "Published Model"
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    {
        "abbreviation": "CPDQT-13",
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        "aliases": [
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            "DF_Athaliana: CPDQT-13"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "mass": 10000000.0,
        "name": "CPDQT-13",
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        "source": "Published Model"
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    {
        "abbreviation": "CPDQT-14",
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        "aliases": [
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            "DF_Athaliana: CPDQT-14"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_cofactor": 0,
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        "name": "CPDQT-14",
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        "source": "Published Model"
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        "abbreviation": "CPDQT-15",
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        "aliases": [
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            "DF_Athaliana: CPDQT-15"
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        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "CPDQT-15",
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        "source": "Published Model"
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        "abbreviation": "CPDQT-17",
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        "aliases": [
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            "DF_Athaliana: CPDQT-17"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29744",
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        "name": "CPDQT-17",
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        "source": "Published Model"
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        "abbreviation": "CPDQT-9",
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        "aliases": [
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "name": "CPDQT-9",
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        "source": "Published Model"
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        "abbreviation": "Cofactors",
        "abstract_compound": null,
        "aliases": [
            "Name: Cofactors",
            "DF_Athaliana: Cofactors"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29746",
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        "mass": 10000000.0,
        "name": "Cofactors",
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        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "4-hydroxy-L-proline",
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        "aliases": [
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            "DF_Athaliana: L-4-HYDROXY-PROLINE"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29747",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "4-hydroxy-L-proline",
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        "smiles": "",
        "source": "Published Model"
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    {
        "abbreviation": "Reduced-cofactors",
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        "aliases": [
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            "DF_Athaliana: Reduced-cofactors"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29748",
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        "is_cofactor": 0,
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        "name": "Reduced-cofactors",
        "notes": null,
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        "smiles": "",
        "source": "Published Model"
    },
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        "formula": null,
        "id": "cpd29806",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Histidine_biomass",
        "notes": null,
        "pka": "",
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        "source": "Published Model"
    },
    {
        "abbreviation": "L-Isoleucine_biomass",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Isoleucine_biomass",
            "AlgaGEM: S_L_45_Isoleucine_biomass",
            "AraGEM: S_L_45_Isoleucine_biomass"
        ],
        "charge": 0,
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        "deltag": 10000000.0,
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        "formula": null,
        "id": "cpd29807",
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        "name": "L-Isoleucine_biomass",
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        "source": "Published Model"
    },
    {
        "abbreviation": "L-Leucine_biomass",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Leucine_biomass",
            "AlgaGEM: S_L_45_Leucine_biomass",
            "AraGEM: S_L_45_Leucine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29808",
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        "name": "L-Leucine_biomass",
        "notes": null,
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        "source": "Published Model"
    },
    {
        "abbreviation": "L-Lysine_biomass",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Lysine_biomass",
            "AlgaGEM: S_L_45_Lysine_32__biomass",
            "AraGEM: S_L_45_Lysine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "L-Lysine_biomass",
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    },
    {
        "abbreviation": "L-Methionine_biomass",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Methionine_biomass",
            "AlgaGEM: S_L_45_Methionine_biomass",
            "AraGEM: S_L_45_Methionine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29810",
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        "name": "L-Methionine_biomass",
        "notes": null,
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    },
    {
        "abbreviation": "L-Phenylalanine_biomass",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Phenylalanine_biomass",
            "AlgaGEM: S_L_45_Phenylalanine_biomass",
            "AraGEM: S_L_45_Phenylalanine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "name": "L-Phenylalanine_biomass",
        "notes": null,
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    },
    {
        "abbreviation": "L-Proline_biomass",
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        "aliases": [
            "Name: L-Proline_biomass",
            "AlgaGEM: S_L_45_Proline_biomass",
            "AraGEM: S_L_45_Proline_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "mass": 10000000.0,
        "name": "L-Proline_biomass",
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    },
    {
        "abbreviation": "L-Serine_biomass",
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        "aliases": [
            "Name: L-Serine_biomass",
            "AlgaGEM: S_L_45_Serine_biomass",
            "AraGEM: S_L_45_Serine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "L-Serine_biomass",
        "notes": null,
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        "source": "Published Model"
    },
    {
        "abbreviation": "L-Threonine_biomass",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Threonine_biomass",
            "AlgaGEM: S_L_45_Threonine_biomass",
            "AraGEM: S_L_45_Threonine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "mass": 10000000.0,
        "name": "L-Threonine_biomass",
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    },
    {
        "abbreviation": "L-Tryptophan_biomass",
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        "aliases": [
            "Name: L-Tryptophan_biomass",
            "AlgaGEM: S_L_45_Tryptophan_biomass",
            "AraGEM: S_L_45_Tryptophan_biomass"
        ],
        "charge": 0,
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        "deltagerr": 10000000.0,
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        "name": "L-Tryptophan_biomass",
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    {
        "abbreviation": "L-Tyrosine_biomass",
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        "aliases": [
            "Name: L-Tyrosine_biomass",
            "AlgaGEM: S_L_45_Tyrosine_biomass",
            "AraGEM: S_L_45_Tyrosine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "L-Tyrosine_biomass",
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    {
        "abbreviation": "L-Valine_biomass",
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        "aliases": [
            "Name: L-Valine_biomass",
            "AlgaGEM: S_L_45_Valine_biomass",
            "AraGEM: S_L_45_Valine_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "L-Valine_biomass",
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    },
    {
        "abbreviation": "Nicotinamide_biomass",
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        "aliases": [
            "Name: Nicotinamide_biomass",
            "AraGEM: S_Nicotinamide_biomass_b"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "Nicotinamide_biomass",
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    },
    {
        "abbreviation": "Propinol adenylate",
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        "aliases": [
            "Name: Propinol adenylate",
            "AlgaGEM: S_Propinol_32_adenylate_c",
            "AraGEM: S_Propinol_32_adenylate_c",
            "Maize_C4GEM: S_Propinol_32_adenylate_c"
        ],
        "charge": 0,
        "comprised_of": null,
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        "name": "Propinol adenylate",
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        "source": "Published Model"
    },
    {
        "abbreviation": "R-S-Alanine",
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        "aliases": [
            "Name: R-S-Alanine",
            "AlgaGEM: S_R_45_S_45_Alanine_c",
            "AraGEM: S_R_45_S_45_Alanine_c",
            "Maize_C4GEM: S_R_45_S_45_Alanine_c"
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        "name": "R-S-Alanine",
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        "source": "Published Model"
    },
    {
        "abbreviation": "Riboflavin_biomass",
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        "aliases": [
            "Name: Riboflavin_biomass",
            "AraGEM: S_Riboflavin_biomass_b"
        ],
        "charge": 0,
        "comprised_of": null,
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        "name": "Riboflavin_biomass",
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    },
    {
        "abbreviation": "Sinapyl alcohol_biomass",
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        "aliases": [
            "Name: Sinapyl alcohol_biomass",
            "AraGEM: S_Sinapyl_32_alcohol_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Sinapyl alcohol_biomass",
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    },
    {
        "abbreviation": "Starch_biomass",
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        "aliases": [
            "Name: Starch_biomass",
            "AlgaGEM: S_Starch_biomass",
            "AraGEM: S_Starch_biomass"
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        "charge": 0,
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        "name": "Starch_biomass",
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    },
    {
        "abbreviation": "Sucrose_biomass",
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        "aliases": [
            "Name: Sucrose_biomass",
            "AlgaGEM: S_Sucrose_biomass",
            "AraGEM: S_Sucrose_biomass"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "formula": null,
        "id": "cpd29824",
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        "name": "Sucrose_biomass",
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    },
    {
        "abbreviation": "Thiamin_biomass",
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        "aliases": [
            "Name: Thiamin_biomass",
            "AraGEM: S_Thiamin_biomass_b"
        ],
        "charge": 0,
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        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Thiamin_biomass",
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    },
    {
        "abbreviation": "UTP_biomass",
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        "aliases": [
            "Name: UTP_biomass",
            "AlgaGEM: S_UTP_biomass",
            "AraGEM: S_UTP_biomass"
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        "name": "UTP_biomass",
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    {
        "abbreviation": "Ubiquinone_biomass",
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        "aliases": [
            "Name: Ubiquinone_biomass",
            "AraGEM: S_Ubiquinone_biomass_b"
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        "charge": 0,
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        "name": "Ubiquinone_biomass",
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    },
    {
        "abbreviation": "beta-D-Fructose_biomass",
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            "Name: beta-D-Fructose_biomass",
            "AlgaGEM: S_beta_45_D_45_Fructose_biomass",
            "AraGEM: S_beta_45_D_45_Fructose_biomass"
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        "charge": 0,
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        "name": "beta-D-Fructose_biomass",
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    },
    {
        "abbreviation": "Luteoforol",
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            "AraGEM: S_cis_45_3_44_4_45_leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Luteoforol_c",
            "Maize_C4GEM: S_cis_45_3_44_4_45_leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Luteoforol_c"
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        "name": "Luteoforol",
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    {
        "abbreviation": "dATP_biomass",
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            "AlgaGEM: S_dATP_biomass",
            "AraGEM: S_dATP_biomass"
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        "name": "dATP_biomass",
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    {
        "abbreviation": "dCTP_biomass",
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        "aliases": [
            "Name: dCTP_biomass",
            "AlgaGEM: S_dCTP_biomass",
            "AraGEM: S_dCTP_biomass"
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        "charge": 0,
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        "name": "dCTP_biomass",
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    {
        "abbreviation": "dGTP_biomass",
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        "aliases": [
            "Name: dGTP_biomass",
            "AlgaGEM: S_dGTP_biomass",
            "AraGEM: S_dGTP_biomass"
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        "charge": 0,
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        "id": "cpd29832",
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    },
    {
        "abbreviation": "dTTP_biomass",
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        "aliases": [
            "Name: dTTP_biomass",
            "AlgaGEM: S_dTTP_biomass",
            "AraGEM: S_dTTP_biomass"
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        "charge": 0,
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        "is_cofactor": 0,
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        "name": "dTTP_biomass",
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    {
        "abbreviation": "zeta-Carotene",
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        "aliases": [
            "Name: zeta-Carotene",
            "AlgaGEM: S_zeta_45_Carotene_c",
            "AraGEM: S_zeta_45_Carotene_c",
            "JP_Creinhardtii_MSB: M_zcaro_h",
            "Maize_C4GEM: S_zeta_45_Carotene_c"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "id": "cpd29834",
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        "is_core": 1,
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        "mass": 10000000.0,
        "name": "zeta-Carotene",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "4-Trimethylammoniobutanal",
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        "aliases": [
            "Name: 4-Trimethylammoniobutanal:NAD+ oxidoreductase; 4-Trimethylammoniobutanal",
            "AlgaGEM: S_4_45_Trimethylammoniobutanal_58_NAD_43__32_oxidoreductase_59__32_4_45_Trimethylammoniobutanal_c",
            "Maize_C4GEM: S_4_45_Trimethylammoniobutanal_58_NAD_43__32_oxidoreductase_59__32_4_45_Trimethylammoniobutanal_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29835",
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        "is_cofactor": 0,
        "is_core": 1,
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        "mass": 10000000.0,
        "name": "4-Trimethylammoniobutanal",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Prostaglandin F2alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: Prostaglandin F2alpha:NADP+ oxidoreductase; Prostaglandin F2alpha",
            "AlgaGEM: S_Prostaglandin_32_F2alpha_58_NADP_43__32_oxidoreductase_59__32_Prostaglandin_32_F2alpha_c",
            "Maize_C4GEM: S_Prostaglandin_32_F2alpha_58_NADP_43__32_oxidoreductase_59__32_Prostaglandin_32_F2alpha_c"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29836",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
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        "mass": 10000000.0,
        "name": "Prostaglandin F2alpha",
        "notes": null,
        "pka": "",
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        "source": "Published Model"
    },
    {
        "abbreviation": "Cyanidin",
        "abstract_compound": null,
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            "Name: UDP-glucose:anthocyanidin 3-O-D-glucosyltransferase; Cyanidin",
            "Maize_C4GEM: S_UDP_45_glucose_58_anthocyanidin_32_3_45_O_45_D_45_glucosyltransferase_59__32_Cyanidin_c"
        ],
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        "deltagerr": 10000000.0,
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        "id": "cpd29837",
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "Cyanidin",
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        "source": "Published Model"
    },
    {
        "abbreviation": "Delphinidin",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-glucose:anthocyanidin 3-O-D-glucosyltransferase; Delphinidin",
            "Maize_C4GEM: S_UDP_45_glucose_58_anthocyanidin_32_3_45_O_45_D_45_glucosyltransferase_59__32_Delphinidin_c"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29838",
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "Delphinidin",
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        "pkb": "",
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        "source": "Published Model"
    },
    {
        "abbreviation": "Pelargonidin",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-glucose:anthocyanidin 3-O-D-glucosyltransferase; Pelargonidin",
            "Maize_C4GEM: S_UDP_45_glucose_58_anthocyanidin_32_3_45_O_45_D_45_glucosyltransferase_59__32_Pelargonidin_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd29839",
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        "mass": 10000000.0,
        "name": "Pelargonidin",
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        "source": "Published Model"
    },
    {
        "abbreviation": "Melibiose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-galactoside galactohydrolase; Melibiose",
            "AlgaGEM: S_alpha_45_D_45_galactoside_32_galactohydrolase_59__32_Melibiose_c",
            "Maize_C4GEM: S_alpha_45_D_45_galactoside_32_galactohydrolase_59__32_Melibiose_c"
        ],
        "charge": 0,
        "comprised_of": null,
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        "mass": 10000000.0,
        "name": "Melibiose",
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    },
    {
        "abbreviation": "Leucocyanidin",
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        "aliases": [
            "Name: cis-3,4-Leucopelargonidin:NADP+ 4-oxidoreductase; Leucocyanidin",
            "AlgaGEM: S_cis_45_3_44_4_45_Leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Leucocyanidin_c",
            "Maize_C4GEM: S_cis_45_3_44_4_45_Leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Leucocyanidin_c"
        ],
        "charge": 0,
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        "deltagerr": 10000000.0,
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        "id": "cpd29841",
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        "name": "Leucocyanidin",
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        "source": "Published Model"
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    {
        "abbreviation": "Leucodelphinidin",
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            "Name: cis-3,4-Leucopelargonidin:NADP+ 4-oxidoreductase; Leucodelphinidin",
            "AlgaGEM: S_cis_45_3_44_4_45_Leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Leucodelphinidin_c",
            "Maize_C4GEM: S_cis_45_3_44_4_45_Leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Leucodelphinidin_c"
        ],
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        "name": "Leucodelphinidin",
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    },
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        "abbreviation": "Naringenin",
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            "Name: cis-3,4-leucopelargonidin:NADP+ 4-oxidoreductase; Naringenin",
            "AlgaGEM: S_cis_45_3_44_4_45_leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Naringenin_c",
            "Maize_C4GEM: S_cis_45_3_44_4_45_leucopelargonidin_58_NADP_43__32_4_45_oxidoreductase_59__32_Naringenin_c"
        ],
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    {
        "abbreviation": "Dihydrokaempferol",
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            "Name: flavanone,NADPH:oxygen oxidoreductase; Dihydrokaempferol",
            "AlgaGEM: S_flavanone_44_NADPH_58_oxygen_32_oxidoreductase_59__32_Dihydrokaempferol_c",
            "Maize_C4GEM: S_flavanone_44_NADPH_58_oxygen_32_oxidoreductase_59__32_Dihydrokaempferol_c"
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    {
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        "aliases": [
            "Name: flavanone,NADPH:oxygen oxidoreductase; Naringenin",
            "AlgaGEM: S_flavanone_44_NADPH_58_oxygen_32_oxidoreductase_59__32_Naringenin_c",
            "Maize_C4GEM: S_flavanone_44_NADPH_58_oxygen_32_oxidoreductase_59__32_Naringenin_c"
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        "charge": 0,
        "comprised_of": null,
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        "source": "Published Model"
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    {
        "abbreviation": "Glyceroltrilinolate",
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            "Name: Glyceroltrilinolate",
            "iRS1563: M_Glyceroltrilinolate_c"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "name": "Glyceroltrilinolate",
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        "source": "Published Model"
    },
    {
        "abbreviation": "Glyceroltrilinoleate",
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        "aliases": [
            "Name: Glyceroltrilinoleate",
            "iRS1563: M_Glyceroltrilinoleate_c"
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        "name": "Glyceroltrilinoleate",
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    {
        "abbreviation": "Glyceroltripalmitoleate",
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            "Name: Glyceroltripalmitoleate",
            "iRS1563: M_Glyceroltripalmitoleate_c"
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        "charge": 0,
        "comprised_of": null,
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        "name": "Glyceroltripalmitoleate",
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    {
        "abbreviation": "Glyceroltristearate",
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            "iRS1563: M_Glyceroltristearate_c"
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        "name": "Glyceroltristearate",
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        "abbreviation": "Hemicellulose",
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        "aliases": [
            "Name: Hemicellulose",
            "iRS1563: M_Hemicellulose_c"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "name": "Hemicellulose",
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    },
    {
        "abbreviation": "Materials",
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        "aliases": [
            "Name: Materials",
            "iRS1563: M_Materials_c"
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        "name": "Materials",
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    {
        "abbreviation": "Nucleic_acids",
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        "aliases": [
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            "iRS1563: M_Nucleic_acids_c"
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        "charge": 0,
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        "name": "Nucleic_acids",
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    {
        "abbreviation": "Organic_acids",
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        "aliases": [
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            "iRS1563: M_Organic_acids_c"
        ],
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        "deltag": 10000000.0,
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    {
        "abbreviation": "C00267_biomass",
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        "aliases": [
            "Name: C00267_biomass",
            "iRS1597: C00267_biomass_c"
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        "deltagerr": 10000000.0,
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        "name": "C00267_biomass",
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    {
        "abbreviation": "C00065_biomass",
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        "aliases": [
            "Name: C00065_biomass",
            "iRS1597: C00065_biomass_c"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "name": "C00065_biomass",
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    {
        "abbreviation": "C00188_biomass",
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        "aliases": [
            "Name: C00188_biomass",
            "iRS1597: C00188_biomass_c"
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        "charge": 0,
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    {
        "abbreviation": "C00073_biomass",
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        "aliases": [
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            "iRS1597: C00073_biomass_c"
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        "charge": 0,
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        "deltagerr": 10000000.0,
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        "name": "C00073_biomass",
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    {
        "abbreviation": "C00097_biomass",
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        "aliases": [
            "Name: C00097_biomass",
            "iRS1597: C00097_biomass_c"
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        "name": "C00097_biomass",
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    {
        "abbreviation": "C00183_biomass",
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        "aliases": [
            "Name: C00183_biomass",
            "iRS1597: C00183_biomass_c"
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    {
        "abbreviation": "C00123_biomass",
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        "aliases": [
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            "iRS1597: C00123_biomass_c"
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        "abbreviation": "C07118",
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            "Name: C07118",
            "TS_Athaliana: met326_c"
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    {
        "abbreviation": "hydroxymethylpyrimidine phosphate",
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            "Name: hydroxymethylpyrimidine phosphate",
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            "TS_Athaliana: met703_c; met703_p"
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    {
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    {
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        "abbreviation": "5-Phospho-D-Ribosyl-Glycinemide",
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        "abbreviation": "Chlroroplastic 2-Acetolactate",
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    {
        "abbreviation": "Asparatate Semialdehyde",
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        "abbreviation": "Mitochindrial Aspartate",
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        "abbreviation": "Mitocondrial Cytidine Diphosphate",
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        "abbreviation": "Extracellular Carbon Dioxide",
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        "abbreviation": "-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate",
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        "abbreviation": "Dexoxy-ADP",
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    {
        "abbreviation": "Deoxy-CDP",
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            "JM_Creinhardtii: dCDP; dCDP_c; dCDP_m"
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        "abbreviation": "2-Dehydro-2-deoxyphosphoheptanoate",
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        "abbreviation": "Deoxy-GDP",
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            "JM_Creinhardtii: dGDP; dGDP_c; dGDP_m"
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        "abbreviation": "2-Phospho-4-(Cytidine-5-diphosphate)-2-C-methyl-D-erythritol",
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        "name": "Uracil Monophosphate",
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    {
        "abbreviation": "Uracil Triphosphate",
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        "aliases": [
            "Name: Uracil Triphosphate",
            "JM_Creinhardtii: UTP; UTP_c; UTP_m"
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    {
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            "Name: ReThio",
            "JM_Creinhardtii: ReThio_c"
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    {
        "abbreviation": "ThioS",
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            "Name: ThioS",
            "JM_Creinhardtii: ThioS_c"
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    {
        "abbreviation": "ProThio",
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            "JM_Creinhardtii: ProThiol_c"
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    {
        "abbreviation": "ProDS",
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            "Name: ProDS",
            "JM_Creinhardtii: ProDS_c"
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    {
        "abbreviation": "Plastocyanin(Cu+)",
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        "aliases": [
            "Name: Plastocyanin(Cu+)",
            "JP_Creinhardtii_MSB: M_pccu1p_u",
            "JP_Creinhardtii_NMeth: M_pccu1p_u"
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        "name": "Plastocyanin(Cu+)",
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    {
        "abbreviation": "Plastocyanin(Cu2+)",
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            "Name: Plastocyanin(Cu2+)",
            "JP_Creinhardtii_MSB: M_pccu2p_u",
            "JP_Creinhardtii_NMeth: M_pccu2p_u"
        ],
        "charge": 0,
        "comprised_of": null,
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        "name": "Plastocyanin(Cu2+)",
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        "abbreviation": "PQQ (Pyrroloquinoline-quinone) oxidized form",
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            "Name: PQQ (Pyrroloquinoline-quinone) oxidized form",
            "JP_Creinhardtii_MSB: M_pqqox_x",
            "JP_Creinhardtii_NMeth: M_pqqox_g"
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        "comprised_of": null,
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        "name": "PQQ (Pyrroloquinoline-quinone) oxidized form",
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    {
        "abbreviation": "PQQ (pyrroloquinoline-quinone) reduced form",
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            "Name: PQQ (pyrroloquinoline-quinone) reduced form",
            "JP_Creinhardtii_MSB: M_pqqrd_x",
            "JP_Creinhardtii_NMeth: M_pqqrd_g"
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        "abbreviation": "starch n=300 repeat units (80 repeat units amylose, 220 repeat units amylopectin, corresponds to maize starch)",
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        "aliases": [
            "Name: starch n=300 repeat units (80 repeat units amylose, 220 repeat units amylopectin, corresponds to maize starch)",
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            "JP_Creinhardtii_NMeth: M_starch300_h"
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        "abbreviation": "photon_b",
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        "abbreviation": "Cyclophosphamide anhydrous",
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            "AlgaGEM: S_hv_ext_b; S_hv_p"
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        "abbreviation": "Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal(2-b1)Ara](3-a1)Gal",
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        "aliases": [
            "Name: Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal(2-b1)Ara](3-a1)Gal",
            "JP_Creinhardtii_MSB: M_4hproara_DASH_LPAREN_DASH_aragalara_DASH_RPAREN_DASH_gal_g"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30128",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal(2-b1)Ara](3-a1)Gal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Hyp(4-b1)Ara(2-b1)Ara[(2-a1)Gal](3-a1)Gal",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyp(4-b1)Ara(2-b1)Ara[(2-a1)Gal](3-a1)Gal",
            "JP_Creinhardtii_MSB: M_4hproara_DASH_LPAREN_DASH_aragal_DASH_RPAREN_DASH_gal_g; M_4hproaraara_DASH_LPAREN_DASH_gal_DASH_RPAREN_DASH_gal_g"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30129",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hyp(4-b1)Ara(2-b1)Ara[(2-a1)Gal](3-a1)Gal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal](3-a1)Gal(2-b1)Ara",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal](3-a1)Gal(2-b1)Ara",
            "JP_Creinhardtii_MSB: M_4hproara_DASH_LPAREN_DASH_aragal_DASH_RPAREN_DASH_galara_g"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30130",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hyp(4-b1)Ara[(2-b1)Ara(2-a1)Gal](3-a1)Gal(2-b1)Ara",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal",
            "JP_Creinhardtii_MSB: M_4hproara_DASH_LPAREN_DASH_ara_DASH_RPAREN_DASH_gal_g"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30131",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara",
            "JP_Creinhardtii_MSB: M_4hproara_DASH_LPAREN_DASH_ara_DASH_RPAREN_DASH_galara_g"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30132",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara(2-a1)Gal",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara(2-a1)Gal",
            "JP_Creinhardtii_MSB: M_4hproara_DASH_LPAREN_DASH_ara_DASH_RPAREN_DASH_galaragal_g"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30133",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hyp(4-b1)Ara[(2-b1)Ara](3-a1)Gal(2-b1)Ara(2-a1)Gal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Hyp(4-a1)Gal",
        "abstract_compound": null,
        "aliases": [
            "Name: Hyp(4-a1)Gal",
            "JP_Creinhardtii_MSB: M_4hprogal_g"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30134",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hyp(4-a1)Gal",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_manman_DASH_RPAREN_DASH_manmanman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30165",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_manman_DASH_RPAREN_DASH_manmanmanglc_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30166",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_manman_DASH_RPAREN_DASH_manmanmanglcglc_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30167",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_manman_DASH_RPAREN_DASH_manmanmanglcglcglc_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30168",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man[(6-a1)Man](2-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man[(6-a1)Man](2-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_man_DASH_RPAREN_DASH_man_DASH_LPAREN_DASH_man_DASH_RPAREN_DASH_manman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30169",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man[(6-a1)Man](2-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_man_DASH_RPAREN_DASH_manmanman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30170",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man](3-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man](3-a1)Man",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_man_DASH_RPAREN_DASH_man_DASH_RPAREN_DASH_man_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30171",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man](3-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man",
            "JP_Creinhardtii_MSB: M_asnglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_RPAREN_DASH_man_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30172",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Asn(-b1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "protein-linked asparagine residue (N-glycosylation site)",
        "abstract_compound": null,
        "aliases": [
            "Name: protein-linked asparagine residue (N-glycosylation site)",
            "JP_Creinhardtii_MSB: M_Asn_DASH_X_DASH_Ser_DASH_FSLASH_DASH_Thr_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30173",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "protein-linked asparagine residue (N-glycosylation site)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(11Z)/16:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(11Z)/16:0)",
            "JP_Creinhardtii_MSB: M_asqdca18111Z160_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30174",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(11Z)/16:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(9Z)/16:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(9Z)/16:0)",
            "JP_Creinhardtii_MSB: M_asqdca1819Z160_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30175",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2'-O-all-cis-5,9,12,15-octadecatetraenoyl-sulfoquinovosyldiacylglycerol (2'-18:4(5,9,12,15)/18:1(9Z)/16:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
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        "name": "Digalactosyldiacylglycerol (1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl, 18:1(9Z)/16:1(9Z))",
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        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_manman_DASH_RPAREN_DASH_manmanmanglcglc_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30293",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_manman_DASH_RPAREN_DASH_manmanmanglcglcglc_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30294",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man(3-a1)Glc(3-a1)Glc(2-a1)Glc",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_LPAREN_DASH_man_DASH_RPAREN_DASH_manman_DASH_RPAREN_DASH_manmanman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30295",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man[(6-a1)Man](3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_manmanman_DASH_RPAREN_DASH_manmanman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30296",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man(2-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_manman_DASH_RPAREN_DASH_manmanman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30297",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man(3-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_RPAREN_DASH_man_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30298",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_RPAREN_DASH_manman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30299",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacman_DASH_LPAREN_DASH_man_DASH_RPAREN_DASH_manmanman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30300",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man[(6-a1)Man](3-a1)Man(2-a1)Man(2-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man(3-a1)Man",
        "abstract_compound": null,
        "aliases": [
            "Name: PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man(3-a1)Man",
            "JP_Creinhardtii_MSB: M_doldpglcnacglcnacmanman_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30301",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PP-Dol(-a1)GlcNAc(4-b1)GlcNAc(4-b1)Man(3-a1)Man",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Electron transfer flavoprotein oxidized",
        "abstract_compound": null,
        "aliases": [
            "Name: Electron transfer flavoprotein oxidized",
            "JP_Creinhardtii_MSB: M_etfox_m"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30310",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Electron transfer flavoprotein oxidized",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Electron transfer flavoprotein reduced",
        "abstract_compound": null,
        "aliases": [
            "Name: Electron transfer flavoprotein reduced",
            "JP_Creinhardtii_MSB: M_etfrd_m"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30311",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Electron transfer flavoprotein reduced",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "beta-D-Fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Fructose; beta-D-arabino-Hexulose; beta-D-arabino-hexulose; beta-D-fructofuranose; beta-D-fructose; beta-Fruit sugar; beta-Levulose; beta-fruit sugar",
            "AraCyc: BETA-D-FRUCTOSE",
            "BrachyCyc: BETA-D-FRUCTOSE",
            "CornCyc: BETA-D-FRUCTOSE",
            "KEGG: C02336",
            "MetaCyc: BETA-D-FRUCTOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd30321",
        "inchikey": "RFSUNEUAIZKAJO-ARQDHWQXSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0,
        "name": "beta-D-Fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.28;1:7:12.73;1:9:14.47;1:10:13.91;1:12:15.00",
        "pkb": "1:3:-4.42;1:5:-4.86;1:7:-4.03;1:9:-3.45;1:10:-3.69;1:12:-2.98",
        "smiles": "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "geranylgeranyl-Chlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: geranylgeranyl-Chlorophyllide a",
            "JP_Creinhardtii_MSB: M_ggchlda_u"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30328",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "geranylgeranyl-Chlorophyllide a",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "geranylgeranyl-Chlorophyllide b",
        "abstract_compound": null,
        "aliases": [
            "Name: geranylgeranyl-Chlorophyllide b",
            "JP_Creinhardtii_MSB: M_ggchldb_u"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30329",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "geranylgeranyl-Chlorophyllide b",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "linoleic acid (all cis C18:2) n-6",
        "abstract_compound": null,
        "aliases": [
            "Name: linoleic acid (all cis C18:2) n-6",
            "JP_Creinhardtii_MSB: M_lnlc_c; M_lnlc_h"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30347",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "linoleic acid (all cis C18:2) n-6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "linoleic coenzyme A",
        "abstract_compound": null,
        "aliases": [
            "Name: linoleic coenzyme A",
            "JP_Creinhardtii_MSB: M_lnlccoa_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30349",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "linoleic coenzyme A",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "alpha-Linolenic acid, C18:3, n-3",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Linolenic acid, C18:3, n-3",
            "JP_Creinhardtii_MSB: M_lnlnca_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30350",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-Linolenic acid, C18:3, n-3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "Loroxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: Loroxanthin",
            "JP_Creinhardtii_MSB: M_loroxan_u"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30354",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Loroxanthin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "1-monoacylglycerol (16:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-monoacylglycerol (16:0)",
            "JP_Creinhardtii_MSB: M_mag160_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30359",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1-monoacylglycerol (16:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "1-monoacylglycerol (18:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-monoacylglycerol (18:0)",
            "JP_Creinhardtii_MSB: M_mag180_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30360",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "1-monoacylglycerol (18:0)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Published Model"
    },
    {
        "abbreviation": "1-monoacylglycerol (18:1(11Z))",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-monoacylglycerol (18:1(11Z))",
            "JP_Creinhardtii_MSB: M_mag18111Z_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30361",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
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            "JP_Creinhardtii_MSB: M_o2D_u"
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        "abbreviation": "1-(11Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol 3-phosphate",
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            "JP_Creinhardtii_MSB: M_pa18111Z160_c; M_pa18111Z160_h"
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        "name": "1-(11Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(11Z)-octadecenoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(11Z)-octadecenoyl,2-(9Z)-octadecenoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(11Z)-octadecenoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(11Z)-octadecenoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate",
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        "source": "Published Model"
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        "abbreviation": "1-(9Z)-octadecenoyl,2-hexadecanoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(9Z)-octadecenoyl,2-(9Z)-hexadecenoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(9Z)-octadecenoyl,2-(11Z)-octadecenoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1,2-di-(9Z)-octadecenoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(9Z)-octadecenoyl,2-(9Z,12Z)-octadecadienoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(9Z)-octadecenoyl,2-(5Z,9Z,12Z)-octadecatrienoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "1-(9Z)-octadecenoyl,2-(5Z,9Z,12Z,15Z)-octadecatetraenoyl-sn-glycerol 3-phosphate",
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        "abbreviation": "Phosphatidylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(3E)-hexadecenoyl, 18:2(9Z,12Z)/16:1(3E))",
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        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30492",
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        "mass": 10000000.0,
        "name": "Phosphatidylglycerol (1-(9Z,12Z)-octadecadienoyl,2-(3E)-hexadecenoyl, 18:2(9Z,12Z)/16:1(3E))",
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        "abstract_compound": null,
        "aliases": [
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30493",
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        "name": "Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0)",
        "notes": null,
        "pka": "",
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    {
        "abbreviation": "Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(3E)-hexadecenoyl, 18:3(9Z,12Z,15Z)/16:1(3E))",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(3E)-hexadecenoyl, 18:3(9Z,12Z,15Z)/16:1(3E))",
            "JP_Creinhardtii_MSB: M_pg1839Z12Z15Z1613E_h"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30494",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Phosphatidylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-(3E)-hexadecenoyl, 18:3(9Z,12Z,15Z)/16:1(3E))",
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    {
        "abbreviation": "Phosphatidylglycerophosphate (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Phosphatidylglycerophosphate (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0)",
            "JP_Creinhardtii_MSB: M_pgp18111Z160_c; M_pgp18111Z160_e; M_pgp18111Z160_h"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "mass": 10000000.0,
        "name": "Phosphatidylglycerophosphate (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0)",
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    {
        "abbreviation": "Phosphatidylglycerophosphate (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0)",
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        "aliases": [
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            "JP_Creinhardtii_MSB: M_pgp1819Z160_c; M_pgp1819Z160_e; M_pgp1819Z160_h"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "Phosphatidylglycerophosphate (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0)",
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    {
        "abbreviation": "photon (281 to 306 nm, UVB)",
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        "aliases": [
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            "JP_Creinhardtii_MSB: M_photon298_c"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "photon (281 to 306 nm, UVB)",
        "notes": null,
        "pka": "",
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        "source": "Published Model"
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    {
        "abbreviation": "photon (406 to 454 nm, indigo/blue)",
        "abstract_compound": null,
        "aliases": [
            "Name: photon (406 to 454 nm, indigo/blue)",
            "JP_Creinhardtii_MSB: M_photon437_u"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 10000000.0,
        "name": "photon (406 to 454 nm, indigo/blue)",
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        "pka": "",
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        "source": "Published Model"
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    {
        "abbreviation": "photon (378 to 482 nm, violet/blue)",
        "abstract_compound": null,
        "aliases": [
            "Name: photon (378 to 482 nm, violet/blue)",
            "JP_Creinhardtii_MSB: M_photon438_u"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "photon (378 to 482 nm, violet/blue)",
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    {
        "abbreviation": "photon (417 to 472 nm, indigo/blue)",
        "abstract_compound": null,
        "aliases": [
            "Name: photon (417 to 472 nm, indigo/blue)",
            "JP_Creinhardtii_MSB: M_photon450_h"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "photon (417 to 472 nm, indigo/blue)",
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        "source": "Published Model"
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    {
        "abbreviation": "photon (451 to 526 nm, blue/green)",
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        "aliases": [
            "Name: photon (451 to 526 nm, blue/green)",
            "JP_Creinhardtii_MSB: M_photon490_s"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "id": "cpd30506",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "photon (451 to 526 nm, blue/green)",
        "notes": null,
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        "source": "Published Model"
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    {
        "abbreviation": "photon (608 to 666 nm, orange/red)",
        "abstract_compound": null,
        "aliases": [
            "Name: photon (608 to 666 nm, orange/red)",
            "JP_Creinhardtii_MSB: M_photon646_h"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "photon (608 to 666 nm, orange/red)",
        "notes": null,
        "pka": "",
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        "source": "Published Model"
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    {
        "abbreviation": "photon (659 to 684 nm, red)",
        "abstract_compound": null,
        "aliases": [
            "Name: photon (659 to 684 nm, red)",
            "JP_Creinhardtii_MSB: M_photon673_u"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30508",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "photon (659 to 684 nm, red)",
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        "source": "Published Model"
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    {
        "abbreviation": "photon (662 to 691 nm, red)",
        "abstract_compound": null,
        "aliases": [
            "Name: photon (662 to 691 nm, red)",
            "JP_Creinhardtii_MSB: M_photon680_u"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "id": "cpd30509",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "photon (662 to 691 nm, red)",
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        "source": "Published Model"
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    {
        "abbreviation": "photon (380 to 750 nm, visible spectrum)",
        "abstract_compound": null,
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            "Name: photon (380 to 750 nm, visible spectrum)",
            "JP_Creinhardtii_MSB: M_photonVis_e"
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        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "photon (380 to 750 nm, visible spectrum)",
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        "source": "Published Model"
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    {
        "abbreviation": "oxidized plastoquinone",
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            "JP_Creinhardtii_MSB: M_pq_h; M_pq_u"
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        "name": "oxidized plastoquinone",
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        "abbreviation": "reduced plastoquinone",
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        "name": "reduced plastoquinone",
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    {
        "abbreviation": "all-trans-Retinyl acetate",
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        "aliases": [
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        "name": "all-trans-Retinyl acetate",
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        "abbreviation": "Sulfoquinovosyldiacylglycerol (dihexadecanoyl, n-C16:0)",
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        "name": "Sulfoquinovosyldiacylglycerol (dihexadecanoyl, n-C16:0)",
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    {
        "abbreviation": "Sulfoquinovosyldiacylglycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0)",
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        "name": "Sulfoquinovosyldiacylglycerol (1-(11Z)-octadecenoyl,2-hexadecanoyl, 18:1(11Z)/16:0)",
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    {
        "abbreviation": "Sulfoquinovosyldiacylglycerol (1-(9Z)-octadecenoyl,2-hexadecanoyl, 18:1(9Z)/16:0)",
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        "abbreviation": "Sulfoquinovosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0)",
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        "name": "Sulfoquinovosyldiacylglycerol (1-(9Z,12Z)-octadecadienoyl,2-hexadecanoyl, 18:2(9Z,12Z)/16:0)",
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        "abbreviation": "Sulfoquinovosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0)",
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        "name": "Sulfoquinovosyldiacylglycerol (1-(9Z,12Z,15Z)-octadecatrienoyl,2-hexadecanoyl, 18:3(9Z,12Z,15Z)/16:0)",
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        "abbreviation": "Triacylglycerol (16:0/18:1(11Z)/16:0)",
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        "name": "Triacylglycerol (16:0/18:1(11Z)/16:0)",
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        "abbreviation": "Triacylglycerol (16:0/18:1(11Z)/18:0)",
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        "name": "Triacylglycerol (16:0/18:1(11Z)/18:0)",
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        "source": "Published Model"
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    {
        "abbreviation": "Triacylglycerol (16:0/18:1(11Z)/18:1(11Z))",
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        "aliases": [
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        "source": "Published Model"
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        "mass": 264.0,
        "name": "18-Crown-6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2-(N-morpholino)ethanesulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(N-morpholino)ethanesulfonic acid; MES"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H13NO4S",
        "id": "cpd30638",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0,
        "name": "2-(N-morpholino)ethanesulfonic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
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    },
    {
        "abbreviation": "Sodium Formate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium Formate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium Formate",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Magnesium chloride hexahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium chloride hexahydrate; MgCl2-6H2O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30640",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Magnesium chloride hexahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "2,5-Diphenyl-3-(1-naphthyl)tetrazolium",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Diphenyl-3-(1-naphthyl)tetrazolium"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H18N4",
        "id": "cpd30641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "2,5-Diphenyl-3-(1-naphthyl)tetrazolium",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Tetrazolium violet",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrazolium violet"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30642",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tetrazolium violet",
        "notes": null,
        "pka": "",
        "pkb": "",
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    },
    {
        "abbreviation": "furaltadone",
        "abstract_compound": null,
        "aliases": [
            "Name: furaltadone"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16N4O6",
        "id": "cpd30643",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.0,
        "name": "furaltadone",
        "notes": null,
        "pka": "",
        "pkb": "",
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    },
    {
        "abbreviation": "D,L lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: D,L lactate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30644",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D,L lactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Pyridoxine-HCl",
        "abstract_compound": null,
        "aliases": [
            "Name: Pyridoxine-HCl"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30645",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pyridoxine-HCl",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "D-Gluconic acid sodium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Gluconic acid sodium salt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30646",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Gluconic acid sodium salt",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Iron (II) chloride tetrahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: FeCl2-4H2O; Ferrous chloride tetrahydrate; Iron (II) chloride tetrahydrate; Iron chloride tetrahydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30647",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Iron (II) chloride tetrahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Calcium Nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium Nitrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30648",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium Nitrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "sodium butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium butyrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30649",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "sodium butyrate",
        "notes": null,
        "pka": "",
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        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Putrescine Dihydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Putrescine Dihydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30650",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Putrescine Dihydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Tryptone",
        "abstract_compound": null,
        "aliases": [
            "Name: Tryptone"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30651",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Tryptone",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium succinate dibasic hexahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium succinate dibasic hexahydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30652",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium succinate dibasic hexahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Manganese (II) chloride tetrahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Manganese (II) chloride tetrahydrate; Manganese chloride tetrahydrate; MnCl2(H2O)4; MnCl2-4H2O; manganese chloride tetrahydrate",
            "MetaCyc: CPD-19633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30653",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Manganese (II) chloride tetrahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Maltose monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-Maltose monohydrate; D-Maltose monohydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30654",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Maltose monohydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Copper (II) chloride dihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper (II) chloride dihydrate; Copper chloride dihydrate; CuCl2-2H2O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30655",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Copper (II) chloride dihydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cobalt (III) Ethylenediaminetetraacetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Cobalt (III) EDTA; Cobalt (III) Ethylenediaminetetraacetic acid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30656",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cobalt (III) Ethylenediaminetetraacetic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "copper (II) chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper chloride; copper (II) chloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30657",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "copper (II) chloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "5-fluoroorotic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-fluoroorotic acid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H3FN2O4",
        "id": "cpd30658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.0,
        "name": "5-fluoroorotic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "4-oxopentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-oxopentanoic acid; levulinic acid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H8O3",
        "id": "cpd30659",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.0,
        "name": "4-oxopentanoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Carnitine Hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Carnitine Hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30660",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Carnitine Hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "sodium iodoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium iodoacetate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30661",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "sodium iodoacetate",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Copper (II) sulfate pentahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Copper (II) sulfate pentahydrate; Copper sulfate pentahydrate; CuSO4(H2O)5; CuSO4-5H2O; copper sulfate pentahydrate",
            "MetaCyc: CPD0-2504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30662",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Copper (II) sulfate pentahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Galacturonic acid monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-Galacturonic acid monohydrate; D-Galacturonic acid monohydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30663",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Galacturonic acid monohydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium octanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium octanoate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium octanoate",
        "notes": null,
        "pka": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Crystal Violet",
        "abstract_compound": null,
        "aliases": [
            "Name: Crystal Violet"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H31ClN3",
        "id": "cpd30665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0,
        "name": "Crystal Violet",
        "notes": null,
        "pka": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium molybdate dihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Na2MoO4-2H2O; Sodium molybdate dihydrate; sodium molybdate dihydrate",
            "MetaCyc: CPD-19634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30666",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium molybdate dihydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycerol 2-phosphate disodium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: glycerol 2-phosphate disodium salt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30667",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "glycerol 2-phosphate disodium salt",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Potassium oxalate monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Potassium oxalate monohydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30668",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Potassium oxalate monohydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium selenite pentahydrate",
        "abstract_compound": null,
        "aliases": [
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30669",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium selenite pentahydrate",
        "notes": null,
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        "abbreviation": "Sodium L-lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium L-lactate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30670",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium L-lactate",
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    {
        "abbreviation": "Thioridazine",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioridazine"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26N2S2",
        "id": "cpd30671",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 370.0,
        "name": "Thioridazine",
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    {
        "abbreviation": "D-Trehalose dihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-Trehalose dihydrate; D-Trehalose dihydrate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30672",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Trehalose dihydrate",
        "notes": null,
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    },
    {
        "abbreviation": "sodium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium bromide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30673",
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        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "sodium bromide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
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    },
    {
        "abbreviation": "Sodium azide",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium azide"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30674",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium azide",
        "notes": null,
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    },
    {
        "abbreviation": "L-Cysteine hydrochloride monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Cysteine hydrochloride monohydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30675",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Cysteine hydrochloride monohydrate",
        "notes": null,
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        "pkb": "",
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    },
    {
        "abbreviation": "sodium arsenate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium arsenate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30676",
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        "mass": 10000000.0,
        "name": "sodium arsenate",
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        "source": "Orphan"
    },
    {
        "abbreviation": "D-Glucosamine Hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: D-(+)-Glucosamine Hydrochloride; D-Glucosamine Hydrochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30677",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Glucosamine Hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
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    },
    {
        "abbreviation": "(3,4-dichlorophenyl)methyl carbamimidothioate hydrochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride; mreb perturbing compound a22"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H9Cl3N2S",
        "id": "cpd30678",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 270.0,
        "name": "(3,4-dichlorophenyl)methyl carbamimidothioate hydrochloride",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "3,5-Dinitrobenzoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-Dinitrobenzoic acid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4N2O6",
        "id": "cpd30679",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 212.0,
        "name": "3,5-Dinitrobenzoic acid",
        "notes": null,
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        "source": "Orphan"
    },
    {
        "abbreviation": "Thiamine-HCl",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiamine-HCl"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30680",
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        "mass": 10000000.0,
        "name": "Thiamine-HCl",
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    {
        "abbreviation": "Manganese (II) sulfate monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Manganese (II) sulfate monohydrate; Manganese sulfate monohydrate; MnSO4-H2O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30681",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Manganese (II) sulfate monohydrate",
        "notes": null,
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        "source": "Orphan"
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    {
        "abbreviation": "Propidium",
        "abstract_compound": null,
        "aliases": [
            "Name: Propidium"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H33N4",
        "id": "cpd30682",
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        "is_cofactor": 0,
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        "name": "Propidium",
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    {
        "abbreviation": "L-Malic acid disodium salt monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Malic acid disodium salt monohydrate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30683",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Malic acid disodium salt monohydrate",
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        "source": "Orphan"
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    {
        "abbreviation": "Calcium DL-pantothenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium DL-pantothenate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30684",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium DL-pantothenate",
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    {
        "abbreviation": "3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid; L-pantothenate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H17NO5",
        "id": "cpd30685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 219.0,
        "name": "3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Adenine hydrochloride hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Adenine hydrochloride hydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30686",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Adenine hydrochloride hydrate",
        "notes": null,
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    },
    {
        "abbreviation": "Sodium nitrite",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium nitrite"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30687",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium nitrite",
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    },
    {
        "abbreviation": "2,2'-(1,4-Piperazinediyl)diethanesulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Piperazinediethanesulfonic acid; 2,2'-(1,4-Piperazinediyl)diethanesulfonic acid; PIPES; Piperazine-1,4-bis(2-ethanesulfonic acid)"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H18N2O6S2",
        "id": "cpd30688",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.0,
        "name": "2,2'-(1,4-Piperazinediyl)diethanesulfonic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "D-xylo-Hex-5-ulosonic acid potassium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Keto-D-gluconic acid potassium salt; D-xylo-Hex-5-ulosonic acid potassium salt"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30689",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-xylo-Hex-5-ulosonic acid potassium salt",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "sodium cholate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium cholate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30690",
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        "is_cofactor": 0,
        "is_core": 1,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "sodium cholate",
        "notes": null,
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        "source": "Orphan"
    },
    {
        "abbreviation": "Ammonium Nitrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonium Nitrate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30691",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ammonium Nitrate",
        "notes": null,
        "pka": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Potassium alum dodecahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: KAl(SO4)2-12H2O; Potassium alum dodecahydrate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30692",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Potassium alum dodecahydrate",
        "notes": null,
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        "source": "Orphan"
    },
    {
        "abbreviation": "3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid; TAPS"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H17NO6S",
        "id": "cpd30693",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.0,
        "name": "3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "L-Glutamic acid monopotassium salt monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Glutamic acid monopotassium salt monohydrate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30694",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Glutamic acid monopotassium salt monohydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "4-hydroxyphenylpropionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxyphenylpropionic acid"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10O3",
        "id": "cpd30695",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.0,
        "name": "4-hydroxyphenylpropionic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium hypochloride",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium hypochloride"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30696",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium hypochloride",
        "notes": null,
        "pka": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "phleomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: phleomycin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H75N17O21S2",
        "id": "cpd30697",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1325.0,
        "name": "phleomycin",
        "notes": null,
        "pka": "",
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    },
    {
        "abbreviation": "Casamino acids",
        "abstract_compound": null,
        "aliases": [
            "Name: Casamino acids"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30698",
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        "mass": 10000000.0,
        "name": "Casamino acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "a-Ketoglutaric acid disodium salt hydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: a-Ketoglutaric acid disodium salt hydrate; alpha ketoglutaric acid disodium salt hydrate"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30700",
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        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-Ketoglutaric acid disodium salt hydrate",
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        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Glycylaspartic acid",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N2O5",
        "id": "cpd30701",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Glycylaspartic acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium D-lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium D-lactate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30702",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium D-lactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Yeast extract",
        "abstract_compound": null,
        "aliases": [
            "Name: Yeast extract"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30703",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Yeast extract",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "colistin",
        "abstract_compound": null,
        "aliases": [
            "Name: colistin"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H98N16O13",
        "id": "cpd30704",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1154.0,
        "name": "colistin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Glycyl-D-aspartic Acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycyl-D-aspartic Acid; gly-d-asp"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H10N2O5",
        "id": "cpd30705",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.0,
        "name": "Glycyl-D-aspartic Acid",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "cecropin b",
        "abstract_compound": null,
        "aliases": [
            "Name: cecropin b"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C176H302N52O41S",
        "id": "cpd30706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3830.0,
        "name": "cecropin b",
        "notes": null,
        "pka": "",
        "pkb": "",
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    },
    {
        "abbreviation": "propidium iodide",
        "abstract_compound": null,
        "aliases": [
            "Name: propidium iodide"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30707",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "propidium iodide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "sodium thiosulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium thiosulfate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "sodium thiosulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "PIPES sesquisodium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-Piperazinediethanesulfonic acid sesquisodium salt; PIPES sesquisodium salt; Piperazine-1,4-bis(2-ethanesulfonic acid) sesquisodium salt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30709",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PIPES sesquisodium salt",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium propionate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30710",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium propionate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "D-Glucose 6-phosphate sodium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Glucose 6-phosphate sodium salt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30711",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Glucose 6-phosphate sodium salt",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "L-tyrosine disodium salt",
        "abstract_compound": null,
        "aliases": [
            "Name: L-tyrosine disodium salt"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30712",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-tyrosine disodium salt",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Magnesium sulfate hepahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Magnesium sulfate hepahydrate; MgSO4-7H2O"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30713",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Magnesium sulfate hepahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "sodium sulfite",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium sulfite"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30714",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "sodium sulfite",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Benzethonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzethonium"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H42NO2",
        "id": "cpd30715",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.0,
        "name": "Benzethonium",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "D-Raffinose pentahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: D(+)-Raffinose pentahydrate; D-Raffinose pentahydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30716",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Raffinose pentahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Cobalt chloride hexahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: CoCl2-6H2O; Cobalt chloride hexahydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30717",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cobalt chloride hexahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone",
        "abstract_compound": null,
        "aliases": [
            "Name: Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone; FCCP"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H5F3N4O",
        "id": "cpd30718",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.0,
        "name": "Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "pentasodium tripolyphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: pentasodium tripolyphosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30719",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "pentasodium tripolyphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Nickel (II) chloride hexahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: NiCl2-6H2O; Nickel (II) chloride hexahydrate; Nickel chloride hexahydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30720",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Nickel (II) chloride hexahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H18N4",
        "id": "cpd30721",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.0,
        "name": "2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium DL-lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium DL-lactate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30722",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium DL-lactate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "sodium thiophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium thiophosphate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30723",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "sodium thiophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "mecillinam",
        "abstract_compound": null,
        "aliases": [
            "Name: mecillinam"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H23N3O3S",
        "id": "cpd30724",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.0,
        "name": "mecillinam",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Sodium fumarate dibasic",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium fumarate dibasic"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30725",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Sodium fumarate dibasic",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "Calcium chloride dihydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: CaCl2(H2O)2; CaCl2-2H2O; Calcium chloride dihydrate; calcium chloride dihydrate",
            "MetaCyc: CPD0-2507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30726",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Calcium chloride dihydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Rhamnose monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: L(+)-Rhamnose monohydrate; L-Rhamnose monohydrate"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30727",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-Rhamnose monohydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Orphan"
    },
    {
        "abbreviation": "5-ethylphenazine",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H14N2",
        "id": "cpd30730",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.0,
        "name": "5-ethylphenazine",
        "notes": null,
        "pka": "",
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        "source": "Orphan"
    },
    {
        "abbreviation": "Thioether",
        "abstract_compound": null,
        "aliases": [
            "Name: Thioether",
            "KEGG: C00297",
            "iRS1563: M_C00297_c",
            "iRS1597: C00297_c"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "R2S",
        "id": "cpd30740",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thioether",
        "notes": [
            "GC"
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        "pka": "",
        "pkb": "",
        "smiles": "*S*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Phospho-DL-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Phospho-DL-glycerate; DL-Glycerate 3-phosphate",
            "KEGG: C00597"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -323.05,
        "deltagerr": 0.29,
        "formula": "C3H4O7P",
        "id": "cpd30741",
        "inchikey": "OSJPPGNTCRNQQC-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0,
        "name": "3-Phospho-DL-glycerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.30;1:4:6.48;1:9:13.53;1:10:3.49",
        "pkb": "1:9:-4.15",
        "smiles": "O=C([O-])C(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxybutanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxybutanedioic acid",
            "KEGG: C00711"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -161.74,
        "deltagerr": 0.32,
        "formula": "C4H4O5",
        "id": "cpd30742",
        "inchikey": "BJEPYKJPYRNKOW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0,
        "name": "2-Hydroxybutanedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.20;1:6:5.13;1:9:14.30",
        "pkb": "1:9:-3.91",
        "smiles": "O=C([O-])CC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-Serine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-hydroxypropionic acid; 3-Hydroxyalanine; DL-Serine",
            "KEGG: C00716"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.15,
        "deltagerr": 0.31,
        "formula": "C3H7NO3",
        "id": "cpd30743",
        "inchikey": "MTCFGRXMJLQNBG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0,
        "name": "DL-Serine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.03;1:7:15.17",
        "pkb": "1:4:8.93;1:7:-2.85",
        "smiles": "[NH3+]C(CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-Dihydroxycinnamic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid; 3,4-Dihydroxy-trans-cinnamate; 3,4-Dihydroxycinnamic acid; 3,4-dihydroxy-trans-cinnamate; Caffeate; Caffeic acid; cis-Caffeic acid; trans-Caffeate; trans-caffeate; trans-caffeic acid",
            "AraCyc: CPD-676",
            "BiGG: 34dhcinm",
            "BrachyCyc: CPD-676",
            "KEGG: C01197; C01481",
            "MetaCyc: CPD-676"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.34,
        "deltagerr": 1.08,
        "formula": "C9H7O4",
        "id": "cpd30744",
        "inchikey": "QAIPRVGONGVQAS-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd00881",
        "mass": 180.0,
        "name": "3,4-Dihydroxycinnamic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.69;1:8:9.28;1:12:3.45",
        "pkb": "1:7:-6.28;1:8:-6.30",
        "smiles": "O=C([O-])/C=C/c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DL-Tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-3-(p-hydroxyphenyl)propionic acid; 3-(p-Hydroxyphenyl)alanine; DL-Tyrosine",
            "KEGG: C01536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.53,
        "deltagerr": 0.9,
        "formula": "C9H11NO3",
        "id": "cpd30745",
        "inchikey": "OUYCCCASQSFEME-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0,
        "name": "DL-Tyrosine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.79;1:11:2.00",
        "pkb": "1:8:-5.96;1:13:9.19",
        "smiles": "[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4-(methylthio)butyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4-(methylthio)butyric acid",
            "KEGG: C01733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.91,
        "deltagerr": 0.82,
        "formula": "C5H11NO2S",
        "id": "cpd30746",
        "inchikey": "FFEARJCKVFRZRR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.0,
        "name": "2-Amino-4-(methylthio)butyric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:2.53",
        "pkb": "1:4:9.50",
        "smiles": "CSCCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cephalexin monohydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: Cephalexin monohydrate",
            "KEGG: C08099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.03,
        "deltagerr": 2.05,
        "formula": "C16H19N3O5S",
        "id": "cpd30747",
        "inchikey": "AVGYWQBCYZHHPN-CYJZLJNKSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Cephalexin monohydrate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.72;1:9:11.91;1:17:3.26;2:1:15.70",
        "pkb": "1:11:-5.95;1:24:7.23;2:1:-1.80",
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1.O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoate; (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(8R,11S,12S)-11,12-epoxy-8-hydroxyeicosa-5,9,14-trienoate; (5Z,9E,14Z)-(8R,11S,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate; Hepoxilin A3",
            "KEGG: C14808",
            "MetaCyc: CPD-11568"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 237.83,
        "deltagerr": 1.85,
        "formula": "C20H31O4",
        "id": "cpd30748",
        "inchikey": "SGTUOBURCVMACZ-MEVKQHDMSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.0,
        "name": "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:4.68;1:23:14.83",
        "pkb": "1:23:-2.87;1:24:-4.23",
        "smiles": "CCCCC/C=C\\C[C@@H]1O[C@H]1/C=C/[C@H](O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid",
            "KEGG: C14809"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.63,
        "deltagerr": 1.76,
        "formula": "C20H33O5",
        "id": "cpd30749",
        "inchikey": "WPLPEZUSILBTGP-CIQDQOFUSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.0,
        "name": "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:5:4.68;1:23:15.31;1:24:13.61;1:25:14.68",
        "pkb": "1:23:-2.87;1:24:-3.31;1:25:-3.20",
        "smiles": "CCCCC/C=C\\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-Hydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: Reduced quinone; p-Hydroquinone",
            "KEGG: C15603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30750",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "p-Hydroquinone",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',7-Dihydroxy-4',5'-methylenedioxyisoflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',7-Dihydroxy-4',5'-methylenedioxyisoflavone; 2',7-dihydroxy-3',4'-methylenedioxyisoflavone; 2'-hydroxypseudobaptigenin",
            "AraCyc: CPD-3629",
            "ChlamyCyc: CPD-3629",
            "CornCyc: CPD-3629",
            "KEGG: C16226",
            "MetaCyc: CPD-3629"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.2,
        "deltagerr": 4.03,
        "formula": "C16H9O6",
        "id": "cpd30751",
        "inchikey": "WMDDXGLVVGBJSO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.0,
        "name": "2',7-Dihydroxy-4',5'-methylenedioxyisoflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:8.91;1:22:6.47",
        "pkb": "1:10:-5.82;1:17:-5.26;1:19:-4.65;1:20:-5.81;1:21:-8.23;1:22:-7.99",
        "smiles": "O=c1c(-c2cc3c(cc2O)OCO3)coc2cc([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nordephrine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nordephrine; alpha-Methylnorepinephrine",
            "KEGG: C17925"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 28.0,
        "deltagerr": 1.05,
        "formula": "C9H14NO3",
        "id": "cpd30752",
        "inchikey": "GEFQWZLICWMTKF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0,
        "name": "Nordephrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.63;1:8:12.64;1:12:14.15",
        "pkb": "1:7:-6.30;1:8:-6.29;1:12:-3.30;1:13:8.96",
        "smiles": "CC([NH3+])C(O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bis(2-chloro-1-methylethyl)ether",
        "abstract_compound": null,
        "aliases": [
            "Name: Bis(2-chloro-1-methylethyl)ether",
            "KEGG: C19350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.72,
        "deltagerr": 0.92,
        "formula": "C6H12Cl2O",
        "id": "cpd30753",
        "inchikey": "QCFYJCYNJLBDRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "Bis(2-chloro-1-methylethyl)ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.18",
        "smiles": "CC(CCl)OC(C)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid",
            "KEGG: C19495"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.58,
        "deltagerr": 1.25,
        "formula": "C8H9O4",
        "id": "cpd30754",
        "inchikey": "VOUGEZYPVGAPBB-GQCTYLIASA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.0,
        "name": "3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.40",
        "pkb": "1:2:-4.95;1:12:-9.17",
        "smiles": "C=C(C)C(=O)/C(=C\\C(=O)[O-])OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-arabinopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-arabinopyranose; arabinose",
            "BrachyCyc: ARABINOSE",
            "EcoCyc: ARABINOSE",
            "MetaCyc: ARABINOSE"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.53,
        "deltagerr": 0.35,
        "formula": "C5H10O5",
        "id": "cpd30755",
        "inchikey": "SRBFZHDQGSBBOR-QMKXCQHVSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.0,
        "name": "alpha-L-arabinopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.76;1:7:14.97;1:8:12.79;1:9:11.31",
        "pkb": "1:6:-3.53;1:7:-3.67;1:8:-3.94;1:9:-4.39;1:10:-4.35",
        "smiles": "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-2-oxohex-3-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-2-oxohex-3-enedioate; 2-oxalocrotonate; 3-oxo-3-hexenedioate",
            "MetaCyc: CPD-8742"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -131.22,
        "deltagerr": 0.5,
        "formula": "C6H4O5",
        "id": "cpd30756",
        "inchikey": "QTHJXLFFFTVYJC-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0,
        "name": "(3E)-2-oxohex-3-enedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.89;1:10:2.63",
        "pkb": "",
        "smiles": "O=C([O-])C/C=C/C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-glutamyl cysteine peptide",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-L-glutamyl-(S)-trans-1-propenyl-L-cysteine; gamma-glutamyl cysteine peptide; gamma-glutamyl-S-alk(en)yl-L-cysteine; gamma-glutamyl-S-t-propenylcysteine",
            "MetaCyc: CPD-9317"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.36,
        "deltagerr": 1.13,
        "formula": "C11H17N2O5S",
        "id": "cpd30757",
        "inchikey": "MUFSTXJBHAEIBT-ZASJQLQOSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.0,
        "name": "gamma-glutamyl cysteine peptide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.73;1:16:1.80;1:17:3.90",
        "pkb": "1:12:9.31;1:14:-1.86",
        "smiles": "C/C=C/SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-abieta-8(14),12-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-abieta-8(14),12-diene",
            "MetaCyc: CPD-9921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.57,
        "deltagerr": 4.06,
        "formula": "C20H32",
        "id": "cpd30758",
        "inchikey": "ASPVQUYRFYUDSC-GGPKGHCWSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.0,
        "name": "ent-abieta-8(14),12-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1C(C)(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-6-deoxygalactose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-6-deoxy-alpha-D-galactose; UDP-6-deoxygalactose",
            "EcoCyc: CPD0-1898",
            "MetaCyc: CPD0-1898",
            "PlantCyc: CPD0-1898",
            "SoyCyc: CPD0-1898"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -500.98,
        "deltagerr": 1.24,
        "formula": "C15H22N2O16P2",
        "id": "cpd30759",
        "inchikey": "DRDCJEIZVLVWNC-ABVWGUQPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.0,
        "name": "UDP-6-deoxygalactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.70;1:19:13.30;1:20:14.84;1:21:14.06;1:22:12.68;1:23:12.08;1:25:3.18;1:28:1.73",
        "pkb": "1:19:-3.61;1:20:-3.66;1:21:-3.68;1:22:-3.79;1:23:-3.96",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cu(I)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cu(I); Cu+; cuprous copper; cuprous ion",
            "AraCyc: CU+",
            "BiGG: cu",
            "CornCyc: CU+",
            "EcoCyc: CU+",
            "MetaCyc: CU+"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cu",
        "id": "cpd30760",
        "inchikey": "VMQMZMRVKUZKQL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 63.0,
        "name": "Cu(I)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cu+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OPP",
        "abstract_compound": null,
        "aliases": [
            "Name: OPP; all-trans-Octaprenyl diphosphate; all-trans-Octaprenyldiphosphate; all-trans-octaprenyl diphosphate; farnesylfarnesylgeranyl-PP; octaprenyl diphosphate; octaprenyl pyrophosphate",
            "AraCyc: OCTAPRENYL-DIPHOSPHATE",
            "BiGG: octdp; octdp_5",
            "BrachyCyc: OCTAPRENYL-DIPHOSPHATE",
            "KEGG: C04146",
            "MetaCyc: OCTAPRENYL-DIPHOSPHATE"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 387.9,
        "deltagerr": 4.64,
        "formula": "C40H66O7P2",
        "id": "cpd30761",
        "inchikey": "IKKLDISSULFFQO-DJMILUHSSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 1,
        "linked_compound": "cpd02557",
        "mass": 722.0,
        "name": "OPP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:3.20;1:7:1.77;1:8:7.42",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-dgal-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: a-dgal-HEX-1:5; alpha-D-Galp; alpha-Gal",
            "AraCyc: A-DGAL-HEX-1:5",
            "CornCyc: A-DGAL-HEX-1:5",
            "MaizeCyc: A-DGAL-HEX-1:5",
            "MetaCyc: A-DGAL-HEX-1:5"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30762",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-dgal-HEX-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aliphatic-L-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: Aliphatic-L-Amino-Acids",
            "AraCyc: Aliphatic-L-Amino-Acids",
            "CornCyc: Aliphatic-L-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30763",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aliphatic-L-Amino-Acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(+)-vernolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-vernolate; (+)-vernolic acid; (12S,13R)-vernolate; (9Z)-(12S,13R)-12,13-epoxyoctadecenoate; (9Z)-(12S,13R)-12,13-epoxyoctadecenoic acid(9Z)-(12S,13R)-12,13-epoxyoctadecenoic acid",
            "AraCyc: CPD-14396",
            "MetaCyc: CPD-14396"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 235.84,
        "deltagerr": 1.61,
        "formula": "C18H31O3",
        "id": "cpd30764",
        "inchikey": "CCPPLLJZDQAOHD-GJGKEFFFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.441,
        "name": "(+)-vernolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.99",
        "pkb": "1:21:-4.20",
        "smiles": "CCCCC[C@H]1O[C@H]1C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-eicosatrienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,11Z,14Z,17Z)-3-hydroxyeicosatrienoyl-CoA; (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoyl-CoA; (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA; 3-hydroxy-eicosatrienoyl-CoA",
            "AraCyc: CPD-14419",
            "CornCyc: CPD-14419",
            "MetaCyc: CPD-14419"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -102.7,
        "deltagerr": 2.95,
        "formula": "C41H64N7O18P3S",
        "id": "cpd30765",
        "inchikey": "AUKMTTJFPKEFDQ-IVICTRQZSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1067.974,
        "name": "3-hydroxy-eicosatrienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-eicosatrienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA; (11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl-CoA; (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA; 3-oxo-eicosatrienoyl-CoA",
            "AraCyc: CPD-14422",
            "CornCyc: CPD-14422",
            "MetaCyc: CPD-14422"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -113.52,
        "deltagerr": 3.03,
        "formula": "C41H62N7O18P3S",
        "id": "cpd30766",
        "inchikey": "DFYFQQXXTCLFNG-UBQHHBPXSA-J",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1065.958,
        "name": "3-oxo-eicosatrienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:10.12;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-Dihydroxy-2H-1-benzopyran-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-Dihydroxy-2H-1-benzopyran-2-one; 7,8-Dihydroxy-2H-chromen-2-one; 7,8-dihydroxycoumarin; Daphnetol; daphnetin",
            "AraCyc: CPD-14427",
            "CornCyc: CPD-14427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H6O4",
        "id": "cpd30767",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.144,
        "name": "7,8-Dihydroxy-2H-1-benzopyran-2-one",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "3-O-beta-D-glucosyl-daphnetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-glucosyl-daphnetin",
            "AraCyc: CPD-14434",
            "CornCyc: CPD-14434",
            "MetaCyc: CPD-14434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -263.41,
        "deltagerr": 2.32,
        "formula": "C15H16O9",
        "id": "cpd30768",
        "inchikey": "VCIMNIQSJCTEII-BJIWRROBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.286,
        "name": "3-O-beta-D-glucosyl-daphnetin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.03;1:17:10.04;1:18:13.20;1:19:14.42;1:20:12.20",
        "pkb": "1:16:-2.98;1:17:-4.37;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:21:-8.40;1:22:-5.31;1:23:-4.33",
        "smiles": "O=c1oc2c(O)cccc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate",
            "AraCyc: CPD-14443",
            "CornCyc: CPD-14443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO5",
        "id": "cpd30769",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.136,
        "name": "(4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "UDP-D-galactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-D-galactopyranose; UDP-D-galactose; UDP-alpha-D-galactopyranose; UDP-alpha-D-galactose; UDP-galactose; uridine diphosphate alpha--D-galactose; uridine diphosphate galactose",
            "AraCyc: CPD-14553",
            "CornCyc: CPD-14553",
            "MetaCyc: CPD-14553"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -538.35,
        "deltagerr": 1.15,
        "formula": "C15H22N2O17P2",
        "id": "cpd30770",
        "inchikey": "HSCJRCZFDFQWRP-ABVWGUQPSA-L",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.289,
        "name": "UDP-D-galactopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.70;1:20:13.26;1:21:14.05;1:22:14.82;1:23:12.66;1:24:12.07;1:26:3.18;1:29:1.73",
        "pkb": "1:20:-3.65;1:21:-3.66;1:22:-3.68;1:23:-3.79;1:24:-3.96",
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-beta-Carotene; 9-cis-beta-carotene",
            "AraCyc: CPD-14646",
            "KEGG: C20484",
            "MetaCyc: CPD-14646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 771.52,
        "deltagerr": 5.35,
        "formula": "C40H56",
        "id": "cpd30771",
        "inchikey": "OENHQHLEOONYIE-BVZAMQQESA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.882,
        "name": "9-cis-beta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-10'-apo-beta-carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-10'-Apo-beta-carotenal; 9-cis-10'-apo-beta-carotenal",
            "AraCyc: CPD-14647",
            "KEGG: C20692",
            "MetaCyc: CPD-14647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 488.58,
        "deltagerr": 3.44,
        "formula": "C27H36O",
        "id": "cpd30772",
        "inchikey": "PJEHRCCPERVGEC-OLTPUEGQSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.581,
        "name": "9-cis-10'-apo-beta-carotenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:28:-4.30",
        "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carlactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Carlactone; carlactone",
            "AraCyc: CPD-14649",
            "KEGG: C20693",
            "MetaCyc: CPD-14649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 227.67,
        "deltagerr": 2.51,
        "formula": "C19H26O3",
        "id": "cpd30773",
        "inchikey": "OTIYLZVFQIMLQH-FRGMPSNRSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.413,
        "name": "carlactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:13.05",
        "pkb": "1:15:-4.91;1:21:-7.00",
        "smiles": "CC1=CC(O/C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E)-7-Hydroxy-4-methylhepta-2,4,6-trienal; (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal",
            "AraCyc: CPD-14650",
            "KEGG: C20694",
            "MetaCyc: CPD-14650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.11,
        "deltagerr": 0.9,
        "formula": "C8H10O2",
        "id": "cpd30774",
        "inchikey": "TYQZWSFEJJSSQR-YUHMVAQCSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.166,
        "name": "(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:8.67",
        "pkb": "1:1:-5.57;1:9:-4.32",
        "smiles": "CC(/C=C/C=O)=C\\C=C\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carlactone carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: carlactone carboxylate",
            "AraCyc: CPD-14651",
            "MetaCyc: CPD-14651"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.43,
        "deltagerr": 2.15,
        "formula": "C19H23O5",
        "id": "cpd30775",
        "inchikey": "WUBRWXCVIPHXLX-DQBULIGTSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.388,
        "name": "carlactone carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.05;1:21:4.53",
        "pkb": "1:22:-7.00;1:23:-4.95",
        "smiles": "CC1=CC(O/C=C(\\C=C\\C2=C(C)CCCC2(C)C)C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-5-deoxystrigol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-5-deoxystrigol",
            "AraCyc: CPD-14652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22O5",
        "id": "cpd30776",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.38,
        "name": "(+)-5-deoxystrigol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "(22R)-OH-cholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R)-OH-cholesterol; (22R)beta-hydroxy-cholesterol",
            "AraCyc: CPD-14702",
            "CornCyc: CPD-14702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H46O2",
        "id": "cpd30777",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.659,
        "name": "(22R)-OH-cholesterol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-nonenal-glutathione conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: (glutathion-S-yl)-4-hydroxy-2-nonenal; 4-hydroxy-2-nonenal-glutathione conjugate",
            "AraCyc: CPD-14704",
            "CornCyc: CPD-14704",
            "MetaCyc: CPD-14704"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -268.73,
        "deltagerr": 1.83,
        "formula": "C19H32N3O8S",
        "id": "cpd30778",
        "inchikey": "NOKRNJLENDLSKM-HESLUPGFSA-M",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.537,
        "name": "4-hydroxy-2-nonenal-glutathione conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.87;1:21:14.29;1:22:12.40;1:24:14.89;1:27:3.62;1:30:1.81",
        "pkb": "1:20:9.31;1:24:-2.97",
        "smiles": "CCCCCC(O)C(CC=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-nonenal-[Cys-Gly] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2-nonenal-[Cys-Gly] conjugate; S-(4-hydroxy-nonenal-3-yl)-L-cysteinylglycine",
            "AraCyc: CPD-14705",
            "CornCyc: CPD-14705",
            "MetaCyc: CPD-14705"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.75,
        "deltagerr": 1.29,
        "formula": "C14H26N2O5S",
        "id": "cpd30779",
        "inchikey": "LQTWZQSULMRBEE-UNXYVOJBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.43,
        "name": "4-hydroxy-2-nonenal-[Cys-Gly] conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.87;1:16:14.03;1:18:14.73;1:20:3.38",
        "pkb": "1:15:8.02;1:17:-6.98;1:18:-2.97;1:21:-4.92",
        "smiles": "CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-nonenal-[L-Cys] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2-nonenal-[L-Cys] conjugate; S-(4-hydroxy-nonenal-3-yl)-L-cysteine",
            "AraCyc: CPD-14706",
            "CornCyc: CPD-14706",
            "MetaCyc: CPD-14706"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.17,
        "deltagerr": 1.07,
        "formula": "C12H23NO4S",
        "id": "cpd30780",
        "inchikey": "SALPDUSHMTYYOH-WHXUTIOJSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.378,
        "name": "4-hydroxy-2-nonenal-[L-Cys] conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.87;1:15:14.60;1:16:2.17",
        "pkb": "1:13:9.10;1:14:-6.97;1:15:-2.97",
        "smiles": "CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-(2,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-(2,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol; (3R,4R)-3-(2,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol; (3R,4R)-7,2',4'-trihydroxyisoflavanol",
            "AraCyc: CPD-14740",
            "CornCyc: CPD-14740",
            "MetaCyc: CPD-14740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.82,
        "deltagerr": 2.25,
        "formula": "C15H14O5",
        "id": "cpd30781",
        "inchikey": "GEFJKNBTBQBFOH-WFASDCNBSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.273,
        "name": "(3R)-3-(2,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.67;1:17:9.09;1:18:10.72;1:19:14.06",
        "pkb": "1:16:-5.65;1:17:-5.72;1:18:-5.46;1:19:-3.32;1:20:-4.87",
        "smiles": "Oc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4,7-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4,7-diol; (3R,4R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-4,7-diol; (3R,4R)-7,2'-dihydroxy-4',5'-methylenedioxyisoflavanol; 7,2'-dihydroxy-4',5'-methylenedioxyisoflavanol; cis-(-)-7,2'-dihydroxy-4',5'-methylenedioxyisoflavanol; cis-(-)-DMDI",
            "AraCyc: CPD-14741",
            "CornCyc: CPD-14741",
            "MetaCyc: CPD-14741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -145.68,
        "deltagerr": 3.9,
        "formula": "C16H14O6",
        "id": "cpd30782",
        "inchikey": "VGLBFRZJJZBAST-ZBEGNZNMSA-N",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.283,
        "name": "(3R)-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4,7-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.31;1:18:10.06;1:19:14.00",
        "pkb": "1:17:-5.72;1:18:-5.45;1:19:-3.33;1:20:-4.50;1:21:-5.04;1:22:-5.69",
        "smiles": "Oc1ccc2c(c1)OC[C@@H](c1cc3c(cc1O)OCO3)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ajmaline",
        "abstract_compound": null,
        "aliases": [
            "Name: ajmaline",
            "AraCyc: CPD-14751",
            "CornCyc: CPD-14751",
            "MetaCyc: CPD-14751"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H27N2O2",
        "id": "cpd30783",
        "inchikey": "CJDRUOGAGYHKKD-GXTMWHCLSA-O",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.438,
        "name": "ajmaline",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.33;1:24:13.28",
        "pkb": "1:21:0.38;1:22:7.20;1:23:-3.11;1:24:-3.53",
        "smiles": "CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophyllides",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophyllides",
            "AraCyc: Chlorophyllides",
            "CornCyc: Chlorophyllides",
            "MetaCyc: Chlorophyllides"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30784",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorophyllides",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chlorophylls",
        "abstract_compound": null,
        "aliases": [
            "Name: Chlorophylls",
            "AraCyc: Chlorophylls",
            "CornCyc: Chlorophylls",
            "MetaCyc: Chlorophylls"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30785",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Chlorophylls",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Medium-Chain-234-Saturated-acyl-CoAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Medium-Chain-234-Saturated-acyl-CoAs",
            "AraCyc: Medium-Chain-234-Saturated-acyl-CoAs",
            "CornCyc: Medium-Chain-234-Saturated-acyl-CoAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30786",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Medium-Chain-234-Saturated-acyl-CoAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "N-Acylated-Aliphatic-Amino-Acids",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acylated-Aliphatic-Amino-Acids",
            "AraCyc: N-Acylated-Aliphatic-Amino-Acids",
            "CornCyc: N-Acylated-Aliphatic-Amino-Acids"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30787",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N-Acylated-Aliphatic-Amino-Acids",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Rubisco-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Rubisco-lysine",
            "AraCyc: Rubisco-lysine",
            "CornCyc: Rubisco-lysine"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Rubisco-lysine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Rubisco-trimethylated-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: Fructose-BisPO4-Aldolase-Tri-Me-Lysine; Rubisco-trimethylated-lysine",
            "AraCyc: Rubisco-trimethylated-lysine",
            "CornCyc: Rubisco-trimethylated-lysine",
            "MetaCyc: Fructose-BisPO4-Aldolase-Tri-Me-Lysine; Rubisco-trimethylated-lysine"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H20N2OR2",
        "id": "cpd30789",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Rubisco-trimethylated-lysine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:7.63;1:12:-7.60",
        "smiles": "*[NH2+][C@@H](CCCC[N+](C)(C)C)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Short-Chain-234-Saturated-acyl-CoAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Short-Chain-234-Saturated-acyl-CoAs",
            "AraCyc: Short-Chain-234-Saturated-acyl-CoAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30790",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Short-Chain-234-Saturated-acyl-CoAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Short-Chain-Trans-23-Dehydroacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Short-Chain-Trans-23-Dehydroacyl-CoA",
            "AraCyc: Short-Chain-Trans-23-Dehydroacyl-CoA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30791",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Short-Chain-Trans-23-Dehydroacyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "medium-Chain-Trans-23-Dehydroacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: medium-Chain-Trans-23-Dehydroacyl-CoA",
            "AraCyc: medium-Chain-Trans-23-Dehydroacyl-CoA",
            "CornCyc: medium-Chain-Trans-23-Dehydroacyl-CoA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30792",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "medium-Chain-Trans-23-Dehydroacyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "GAVI-110-tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: GAVI-110-tRNA",
            "BrachyCyc: GAVI-110-tRNA"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30793",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "GAVI-110-tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "L-kynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-kynurenine; kynurenine",
            "CornCyc: CPD-14736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N2O3",
        "id": "cpd30794",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.216,
        "name": "L-kynurenine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Guanine34-in-tRNAs",
        "abstract_compound": null,
        "aliases": [
            "Name: Guanine34-in-tRNAs",
            "CornCyc: Guanine34-in-tRNAs"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30795",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Guanine34-in-tRNAs",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Secondary Database"
    },
    {
        "abbreviation": "Trisodium citrate dihydrate",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd30796",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Trisodium citrate dihydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "User"
    },
    {
        "abbreviation": "5drp",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11O7P",
        "id": "cpd30797",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.0,
        "name": "5-deoxy-D-ribulose 1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "User"
    },
    {
        "abbreviation": "photon",
        "abstract_compound": null,
        "aliases": null,
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Z",
        "id": "cpd31000",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 1,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Photon",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "User"
    },
    {
        "abbreviation": "Aluminum acetoacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Aluminum acetoacetate",
            "KEGG: C17688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -340.59,
        "deltagerr": 0.76,
        "formula": "C12H15AlO9",
        "id": "cpd31001",
        "inchikey": "DEVXQDKRGJCZMV-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0531,
        "name": "Aluminum acetoacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:4.02;1:5:15.57;2:1:4.02;2:3:15.57;3:2:15.57;3:5:4.02;4:1:4.49",
        "pkb": "1:2:-7.47;2:5:-7.47;3:4:-7.47",
        "smiles": "CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[AlH3+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Civetol",
        "abstract_compound": null,
        "aliases": [
            "Name: Civetol",
            "KEGG: C17815"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 322.78,
        "deltagerr": 4.07,
        "formula": "C17H32O",
        "id": "cpd31002",
        "inchikey": "QNDMQRZWUGHGHY-UPHRSURJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.2453,
        "name": "Civetol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:18.48",
        "pkb": "1:18:-1.27",
        "smiles": "OC1CCCCCCC/C=C\\CCCCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cryptocyanin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cryptocyanin; Cryptocyanine iodide",
            "KEGG: C17880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 192.87,
        "deltagerr": 4.2,
        "formula": "C25H25IN2",
        "id": "cpd31003",
        "inchikey": "CEJANLKHJMMNQB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.1062,
        "name": "Cryptocyanin",
        "notes": [
            "GC"
        ],
        "pka": "2:1:-9.00",
        "pkb": "1:19:1.54",
        "smiles": "CCN1C=C/C(=C/C=C\\c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penitrem A",
        "abstract_compound": null,
        "aliases": [
            "Name: Penitrem A",
            "KEGG: C20070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H44ClNO6",
        "id": "cpd31004",
        "inchikey": "JDUWHZOLEDOQSR-JKPSMKLGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 633.2857,
        "name": "Penitrem A",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.05;1:26:13.24;1:29:12.73;1:41:13.77",
        "pkb": "1:21:-4.26;1:26:-3.60;1:29:-3.65;1:32:-4.76;1:41:-3.43;1:42:-3.77",
        "smiles": "C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@@H](OC(C)(C)[C@H]5C[C@H](C(=C)C7)[C@]85O)[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Sativene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Sativene",
            "KEGG: C20275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd31005",
        "inchikey": "VOBBUADSYROGAT-WXVWGLJDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.1878,
        "name": "(+)-Sativene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C2CCC3C2[C@H](C(C)C)CC[C@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Phenylazo-2,6-dihydroxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Phenylazo-2,6-dihydroxynaphthalene; 6-OH-Sudan I",
            "KEGG: C20280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.25,
        "deltagerr": 6.86,
        "formula": "C16H12N2O2",
        "id": "cpd31006",
        "inchikey": "JVWRDWIVNBPMRR-ISLYRVAYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0899,
        "name": "1-Phenylazo-2,6-dihydroxynaphthalene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:11.87;1:20:9.26",
        "pkb": "1:11:-4.44;1:12:-0.12;1:13:-6.40;1:20:-6.00",
        "smiles": "Oc1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-Hydroxyphenylazo)-2-naphthol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Hydroxyphenylazo)-2-naphthol; 4'-OH-Sudan I",
            "KEGG: C20281"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.25,
        "deltagerr": 6.86,
        "formula": "C16H12N2O2",
        "id": "cpd31007",
        "inchikey": "VFCMIQSRZVLDRW-ISLYRVAYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.0899,
        "name": "1-(4-Hydroxyphenylazo)-2-naphthol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:11.84;1:20:7.90",
        "pkb": "1:11:-4.55;1:12:0.39;1:13:-6.40;1:20:-6.99",
        "smiles": "Oc1ccc(/N=N/c2c(O)ccc3ccccc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-Hydroxyphenylazo)-naphthalene-2,6-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-Hydroxyphenylazo)-naphthalene-2,6-diol; 4',6-diOH-Sudan I",
            "KEGG: C20282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.23,
        "deltagerr": 6.9,
        "formula": "C16H12N2O3",
        "id": "cpd31008",
        "inchikey": "AKAPJADGYIGRPD-ISLYRVAYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0848,
        "name": "1-(4-Hydroxyphenylazo)-naphthalene-2,6-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:11.87;1:20:9.28;1:21:7.89",
        "pkb": "1:11:-4.46;1:12:0.37;1:13:-6.40;1:20:-6.00;1:21:-6.99",
        "smiles": "Oc1ccc(/N=N/c2c(O)ccc3cc(O)ccc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-Dihydroxyphenylazo)-2-naphthol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-Dihydroxyphenylazo)-2-naphthol; 3',4'-diOH-Sudan I",
            "KEGG: C20283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.23,
        "deltagerr": 6.9,
        "formula": "C16H12N2O3",
        "id": "cpd31009",
        "inchikey": "SBQMYKDRQXVKJM-ISLYRVAYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.0848,
        "name": "1-(3,4-Dihydroxyphenylazo)-2-naphthol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:11.90;1:20:10.96;1:21:7.64",
        "pkb": "1:11:-4.69;1:12:0.04;1:13:-6.40;1:20:-7.32;1:21:-7.36",
        "smiles": "Oc1ccc(/N=N/c2c(O)ccc3ccccc23)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Benzenediazonium",
        "abstract_compound": null,
        "aliases": [
            "Name: Benzenediazonium; Benzenediazonium ion",
            "KEGG: C20284"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5N2",
        "id": "cpd31010",
        "inchikey": "CIZVQWNPBGYCGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 105.0453,
        "name": "Benzenediazonium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#[N+]c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Acetylaminobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetylaminobiphenyl",
            "KEGG: C20285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 155.4,
        "deltagerr": 1.28,
        "formula": "C14H13NO",
        "id": "cpd31011",
        "inchikey": "SVLDILRDQOVJED-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0997,
        "name": "4-Acetylaminobiphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.33",
        "pkb": "1:16:-4.39",
        "smiles": "CC(=O)Nc1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine; 2-Hydroxyamino-PhIP",
            "KEGG: C20286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.21,
        "deltagerr": 2.66,
        "formula": "C13H12N4O",
        "id": "cpd31012",
        "inchikey": "DCVWQAGUQFBCTF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.1011,
        "name": "2-Hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.43",
        "pkb": "1:3:-1.53;1:7:2.84;1:16:-2.12;1:18:-3.04",
        "smiles": "Cn1c(NO)nc2ncc(-c3ccccc3)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Acetoxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Acetoxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine; N-Acetoxy-PhIP",
            "KEGG: C20287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.76,
        "deltagerr": 2.7,
        "formula": "C15H14N4O2",
        "id": "cpd31013",
        "inchikey": "OVPSYMLYTZOTQE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.1117,
        "name": "2-Acetoxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:12.96",
        "pkb": "1:3:-1.20;1:16:3.18;1:21:-6.04",
        "smiles": "CC(=O)ONc1nc2ncc(-c3ccccc3)cc2n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Sulfonyloxy-PhIP",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Sulfonyloxy-PhIP",
            "KEGG: C20288"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -17.29,
        "deltagerr": 2.75,
        "formula": "C13H11N4O4S",
        "id": "cpd31014",
        "inchikey": "LPVOGSWZCYNQGE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.0579,
        "name": "N-Sulfonyloxy-PhIP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.41;1:22:-2.09",
        "pkb": "1:3:-1.34;1:7:2.57;1:16:2.09",
        "smiles": "Cn1c(NOS(=O)(=O)[O-])nc2ncc(-c3ccccc3)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-IQ",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-IQ",
            "KEGG: C20289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.91,
        "deltagerr": 3.05,
        "formula": "C11H10N4O",
        "id": "cpd31015",
        "inchikey": "QYFQSQCBYZOECM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0855,
        "name": "N-Hydroxy-IQ",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.43",
        "pkb": "1:10:2.26;1:13:4.97;1:14:-2.26;1:16:-3.05",
        "smiles": "Cn1c(NO)nc2c3cccnc3ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetoxy-IQ",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetoxy-IQ",
            "KEGG: C20290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.46,
        "deltagerr": 3.09,
        "formula": "C13H12N4O2",
        "id": "cpd31016",
        "inchikey": "ZNLLBBZONQYLII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.096,
        "name": "N-Acetoxy-IQ",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.83",
        "pkb": "1:10:2.28;1:13:4.60;1:14:-1.81;1:19:-5.89",
        "smiles": "CC(=O)ONc1nc2c3cccnc3ccc2n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Hydroxy-MeIQx",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Hydroxy-MeIQx",
            "KEGG: C20291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.21,
        "deltagerr": 3.27,
        "formula": "C11H11N5O",
        "id": "cpd31017",
        "inchikey": "FVNCCTJGBOTWTM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.0964,
        "name": "N-Hydroxy-MeIQx",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.42",
        "pkb": "1:3:-1.96;1:6:-8.47;1:13:2.13;1:14:-2.37;1:17:-3.05",
        "smiles": "Cc1cnc2ccc3c(nc(NO)n3C)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetoxy-MeIQx",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetoxy-MeIQx",
            "KEGG: C20293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.76,
        "deltagerr": 3.3,
        "formula": "C13H13N5O2",
        "id": "cpd31018",
        "inchikey": "AVHZTYOIILMPAL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.1069,
        "name": "N-Acetoxy-MeIQx",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.74",
        "pkb": "1:3:-1.45;1:6:-8.75;1:13:-3.45;1:14:2.72;1:20:-5.90",
        "smiles": "CC(=O)ONc1nc2c3nc(C)cnc3ccc2n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chromium (V)",
        "abstract_compound": null,
        "aliases": [
            "Name: Chromium (V); Chromium ion (5+)",
            "KEGG: C20294"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cr",
        "id": "cpd31019",
        "inchikey": "RKCWRYBOSIJRNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 51.9405,
        "name": "Chromium (V)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cr+5]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chromium (IV)",
        "abstract_compound": null,
        "aliases": [
            "Name: Chromium (IV); Chromium ion (4+)",
            "KEGG: C20295"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cr",
        "id": "cpd31020",
        "inchikey": "UUMMHAPECIIHJR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 51.9405,
        "name": "Chromium (IV)",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Cr+4]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Arsenic (III)",
        "abstract_compound": null,
        "aliases": [
            "Name: Arsenic (III); Arsenic ion (3+)",
            "KEGG: C20298"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "As",
        "id": "cpd31021",
        "inchikey": "LULLIKNODDLMDQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.9216,
        "name": "Arsenic (III)",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[AsH6+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Hydroxy-NDMA",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Nitrosohydroxymethylmethylamine; alpha-Hydroxy-NDMA",
            "KEGG: C20301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6N2O2",
        "id": "cpd31022",
        "inchikey": "CDKXZKUBCGJTDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.0429,
        "name": "alpha-Hydroxy-NDMA",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.52",
        "pkb": "1:5:2.52;1:6:-3.44",
        "smiles": "CN(CO)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyldiazonium ion",
        "abstract_compound": null,
        "aliases": [
            "Name: Methanediazonium; Methyldiazonium ion",
            "KEGG: C20302"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3N2",
        "id": "cpd31023",
        "inchikey": "RRJZCACJJKZDNV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 43.0296,
        "name": "Methyldiazonium ion",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.92",
        "pkb": "",
        "smiles": "C[N+]#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroethylene oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroethylene oxide; chlorooxirane",
            "KEGG: C20303",
            "MetaCyc: CPD-19004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.26,
        "deltagerr": 1.02,
        "formula": "C2H3ClO",
        "id": "cpd31024",
        "inchikey": "WBNCHVFLFSFIGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 77.9872,
        "name": "Chloroethylene oxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:-4.29",
        "smiles": "ClC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2-Chloroethyl)glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-Chloroethyl)glutathione",
            "KEGG: C20304"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.86,
        "deltagerr": 1.32,
        "formula": "C12H19ClN3O6S",
        "id": "cpd31025",
        "inchikey": "KJTFFUUCBPMUPH-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.0761,
        "name": "S-(2-Chloroethyl)glutathione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.88;1:7:14.47;1:10:12.27;1:13:1.81",
        "pkb": "1:15:9.31;1:16:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCCCl)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-Dichloroethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-Dichloroethanol",
            "KEGG: C20305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.96,
        "deltagerr": 0.58,
        "formula": "C2H4Cl2O",
        "id": "cpd31026",
        "inchikey": "QXBDFCZHAAOUBY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.9639,
        "name": "1,2-Dichloroethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:12.10",
        "pkb": "1:3:-4.07",
        "smiles": "OC(Cl)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitrosobiphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitrosobiphenyl",
            "KEGG: C20316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H9NO",
        "id": "cpd31027",
        "inchikey": "LLRWRZXFCFYZCL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.0684,
        "name": "4-Nitrosobiphenyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:1.59",
        "smiles": "O=Nc1ccc(-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(1,2-Dichlorovinyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: DCVC; S-(1,2-Dichlorovinyl)-L-cysteine",
            "KEGG: C20317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.04,
        "deltagerr": 1.23,
        "formula": "C5H7Cl2NO2S",
        "id": "cpd31028",
        "inchikey": "PJIHCWJOTSJIPQ-PEQLYWQKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.9575,
        "name": "S-(1,2-Dichlorovinyl)-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:1.57",
        "pkb": "1:9:9.05",
        "smiles": "[NH3+][C@@H](CS/C(Cl)=C\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(1,2-Dichlorovinyl)thiol",
        "abstract_compound": null,
        "aliases": [
            "Name: DCVT; S-(1,2-Dichlorovinyl)thiol",
            "KEGG: C20318"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.54,
        "deltagerr": 3.0,
        "formula": "C2HCl2S",
        "id": "cpd31029",
        "inchikey": "OOBSIQHAAHJBHP-UPHRSURJSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.9254,
        "name": "S-(1,2-Dichlorovinyl)thiol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:6.24",
        "pkb": "",
        "smiles": "[S-]/C(Cl)=C\\Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(2R)-3,3,4-Trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: [(2R)-3,3,4-Trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA",
            "KEGG: C20321"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -388.15,
        "deltagerr": 2.49,
        "formula": "C31H44N7O19P3S",
        "id": "cpd31030",
        "inchikey": "QVDBPCIECHFDHZ-GBKDGTAPSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.1939,
        "name": "[(2R)-3,3,4-Trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-6-exo-Hydroxycamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-6-exo-Hydroxycamphor",
            "KEGG: C20322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.53,
        "deltagerr": 6.15,
        "formula": "C10H16O2",
        "id": "cpd31031",
        "inchikey": "UNOCSJVDJYDPTN-QIMWKCOFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.115,
        "name": "(+)-6-exo-Hydroxycamphor",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.52",
        "pkb": "1:11:-7.53;1:12:-3.01",
        "smiles": "CC1(C)C2CC(=O)[C@]1(C)C(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-6-endo-Hydroxycamphor",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-6-endo-Hydroxycamphor",
            "KEGG: C20323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.53,
        "deltagerr": 6.15,
        "formula": "C10H16O2",
        "id": "cpd31032",
        "inchikey": "UNOCSJVDJYDPTN-QIMWKCOFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.115,
        "name": "(+)-6-endo-Hydroxycamphor",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.52",
        "pkb": "1:11:-7.53;1:12:-3.01",
        "smiles": "CC1(C)C2CC(=O)[C@]1(C)C(O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(1S)-4-Hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(1S)-4-Hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate",
            "KEGG: C20324"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -102.5,
        "deltagerr": 0.8,
        "formula": "C10H15O3",
        "id": "cpd31033",
        "inchikey": "VRCGDJCVKWWRME-MLWJPKLSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.1099,
        "name": "[(1S)-4-Hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:3:4.64",
        "pkb": "1:13:-7.42",
        "smiles": "CC1C(=O)C[C@@H](CC(=O)[O-])C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-exo-Hydroxy-1,8-cineole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-exo-Hydroxy-1,8-cineole",
            "KEGG: C20326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H18O2",
        "id": "cpd31034",
        "inchikey": "YVCUGZBVCHODNB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.1307,
        "name": "2-exo-Hydroxy-1,8-cineole",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.99",
        "pkb": "1:2:-4.22;1:12:-3.24",
        "smiles": "CC1(C)OC2(C)CCC1CC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Oxo-4-phenylbutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Oxo-4-phenylbutanoate; 2-Oxo-4-phenylbutanoic acid; 2-Oxo-4-phenylbutyric acid; 2-oxo-4-phenylbutanoate; 2-oxo-4-phenylbutyrate",
            "KEGG: C20327",
            "MetaCyc: CPD-15326"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.14,
        "deltagerr": 0.67,
        "formula": "C10H9O3",
        "id": "cpd31035",
        "inchikey": "PPKAIMDMNWBOKN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.063,
        "name": "2-Oxo-4-phenylbutyric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.47",
        "pkb": "1:13:-9.66",
        "smiles": "O=C([O-])C(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Abieta-7,13-dien-18,18-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: Abieta-7,13-dien-18,18-diol",
            "KEGG: C20329"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.38,
        "deltagerr": 3.97,
        "formula": "C20H32O2",
        "id": "cpd31036",
        "inchikey": "CPTVDNMRGYWJCH-ONCXSQPRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.2402,
        "name": "Abieta-7,13-dien-18,18-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.92;1:22:13.86",
        "pkb": "1:21:-4.02;1:22:-4.02",
        "smiles": "CC(C)C1=CC2=CC[C@H]3[C@](C)(C(O)O)CCC[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Hydroxyarginine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Hydroxyarginine; delta-Hydroxyarginine",
            "KEGG: C20330"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -111.81,
        "deltagerr": 1.58,
        "formula": "C6H15N4O3",
        "id": "cpd31037",
        "inchikey": "WWURQGFETAMJQN-WUCPZUCCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.1066,
        "name": "L-Hydroxyarginine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:2.20;1:13:13.83",
        "pkb": "1:1:-3.76;1:8:10.67;1:11:8.82;1:13:-3.31",
        "smiles": "NC(=[NH2+])NC(O)CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,6-Hexanetriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,6-Hexanetriol",
            "KEGG: C20334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.65,
        "deltagerr": 0.38,
        "formula": "C6H14O3",
        "id": "cpd31038",
        "inchikey": "ZWVMLYRJXORSEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.0943,
        "name": "1,2,6-Hexanetriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.80;1:6:14.27;1:9:16.84",
        "pkb": "1:3:-2.94;1:6:-3.03;1:9:-1.99",
        "smiles": "OCCCCC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alphazurine FG",
        "abstract_compound": null,
        "aliases": [
            "Name: Alphazurine FG",
            "KEGG: C20336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H42N4O9S3",
        "id": "cpd31039",
        "inchikey": "HMEKVHWROSNWPD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 782.2114,
        "name": "Alphazurine FG",
        "notes": [
            "GC"
        ],
        "pka": "1:25:-1.84;1:44:-1.34;1:48:-2.36",
        "pkb": "1:33:3.50;2:1:8.86;3:1:8.86",
        "smiles": "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[NH4+].[NH4+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Alizarin cyanin green",
        "abstract_compound": null,
        "aliases": [
            "Name: Alizarin cyanin green; C.I. Acid green 25",
            "KEGG: C20337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -158.37,
        "deltagerr": 4.43,
        "formula": "C28H20N2Na2O8S2",
        "id": "cpd31040",
        "inchikey": "FPAYXBWMYIMERV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.0456,
        "name": "Alizarin cyanin green",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:17.37;1:19:19.09;1:35:-2.56;1:36:-1.93;2:1:3.09;3:1:3.09",
        "pkb": "1:15:-7.40;1:16:-8.23;1:17:-3.28;1:19:-3.28",
        "smiles": "Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Octyl dodecanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Octyl dodecanol; Octyldodecanol",
            "KEGG: C20338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 397.16,
        "deltagerr": 1.63,
        "formula": "C20H42O",
        "id": "cpd31041",
        "inchikey": "LEACJMVNYZDSKR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.3236,
        "name": "2-Octyl dodecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:17.68",
        "pkb": "1:21:-1.63",
        "smiles": "CCCCCCCCCCC(CO)CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ascorbic acid, 6-octadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ascorbic acid monostearate; L-Ascorbic acid, 6-octadecanoate",
            "KEGG: C20340"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 188.09,
        "deltagerr": 1.72,
        "formula": "C24H41O7",
        "id": "cpd31042",
        "inchikey": "LITUBCVUXPBCGA-WMZHIEFXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.2931,
        "name": "L-Ascorbic acid, 6-octadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:14.67;1:6:11.17;1:10:4.25;1:11:13.68",
        "pkb": "1:6:-3.57;1:7:-7.62;1:10:-7.50;1:11:-3.57;1:15:-6.91",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Disodium malate",
        "abstract_compound": null,
        "aliases": [
            "Name: Disodium DL-malate; Disodium malate",
            "KEGG: C20341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -201.0,
        "deltagerr": 0.31,
        "formula": "C4H4Na2O5",
        "id": "cpd31043",
        "inchikey": "WPUMTJGUQUYPIV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.9854,
        "name": "Disodium malate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.20;1:6:5.13;1:9:14.30;2:1:3.09;3:1:3.09",
        "pkb": "1:9:-3.91",
        "smiles": "O=C([O-])CC(O)C(=O)[O-].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isobutylparaben",
        "abstract_compound": null,
        "aliases": [
            "Name: Isobutyl parahydroxybenzoate; Isobutylparaben",
            "KEGG: C20342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.3,
        "deltagerr": 0.85,
        "formula": "C11H14O3",
        "id": "cpd31044",
        "inchikey": "XPJVKCRENWUEJH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.0943,
        "name": "Isobutylparaben",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.50",
        "pkb": "1:7:-6.06;1:10:-6.88",
        "smiles": "CC(C)COC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isopropylparaben",
        "abstract_compound": null,
        "aliases": [
            "Name: Isopropyl 4-hydroxybenzoate; Isopropylparaben",
            "KEGG: C20343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.14,
        "deltagerr": 0.83,
        "formula": "C10H12O3",
        "id": "cpd31045",
        "inchikey": "CMHMMKSPYOOVGI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.0786,
        "name": "Isopropylparaben",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:8.50",
        "pkb": "1:7:-6.06;1:10:-6.89",
        "smiles": "CC(C)OC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "New coccine",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Acid red 18; Food red No.102; New coccine",
            "KEGG: C20344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -289.65,
        "deltagerr": 8.01,
        "formula": "C20H11N2Na3O10S3",
        "id": "cpd31046",
        "inchikey": "SWGJCIMEBVHMTA-ZRUFZDNISA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.9269,
        "name": "New coccine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:-3.29;1:28:-2.73;1:32:-2.14;1:35:11.78;2:1:3.09;3:1:3.09;4:1:3.09",
        "pkb": "1:11:-1.12;1:12:-5.68;1:35:-6.41",
        "smiles": "O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)ccc2c1.[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C.I. Acid red 33",
        "abstract_compound": null,
        "aliases": [
            "Name: Azofuchsin; C.I. Acid red 33",
            "KEGG: C20346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -173.67,
        "deltagerr": 7.11,
        "formula": "C16H11N3Na2O7S2",
        "id": "cpd31047",
        "inchikey": "LQJVOKWHGUAUHK-BUFQOAPZSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.9834,
        "name": "C.I. Acid red 33",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:-2.83;1:14:-3.89;1:19:11.25;1:20:19.06;2:1:3.09;3:1:3.09",
        "pkb": "1:19:-6.61;1:20:2.04;1:21:-7.66;1:22:-0.48",
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Rose bengal",
        "abstract_compound": null,
        "aliases": [
            "Name: Rose bengal; Tetrachlorotetraiodofluorescein disodium salt",
            "KEGG: C20347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H2Cl4I4Na2O5",
        "id": "cpd31048",
        "inchikey": "UWBXIFCTIZXXLS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1015.463,
        "name": "Rose bengal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:4.23;1:32:2.38;2:1:3.09;3:1:3.09",
        "pkb": "1:7:-3.47;1:21:-9.59;1:26:-2.14",
        "smiles": "O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lissamine rhodamine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Lissamine rhodamine B",
            "KEGG: C20348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H29N2NaO7S2",
        "id": "cpd31049",
        "inchikey": "SXQCTESRRZBPHJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.1314,
        "name": "Lissamine rhodamine B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:-2.64;1:26:-1.92;2:1:3.09",
        "pkb": "1:29:2.05;1:30:1.11",
        "smiles": "CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Quinoline yellow WS",
        "abstract_compound": null,
        "aliases": [
            "Name: C.I. Acid yellow 3; Quinoline yellow WS",
            "KEGG: C20349"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -204.37,
        "deltagerr": 3.39,
        "formula": "C18H10NNa2O8S2",
        "id": "cpd31050",
        "inchikey": "USTGTCBGFHFTIW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.9565,
        "name": "Quinoline yellow WS",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09;2:1:3.09;3:13:4.24;3:24:-4.05;3:27:-3.05",
        "pkb": "3:12:1.80;3:22:-8.04;3:23:-9.11",
        "smiles": "O=C1c2ccccc2C(=O)[C-]1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2[nH+]1.[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glyceryl tri(2-ethylhexanoate)",
        "abstract_compound": null,
        "aliases": [
            "Name: Glyceryl tri(2-ethylhexanoate)",
            "KEGG: C20355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 300.27,
        "deltagerr": 2.13,
        "formula": "C27H50O6",
        "id": "cpd31051",
        "inchikey": "DGSZGZSCHSQXFV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.3607,
        "name": "Glyceryl tri(2-ethylhexanoate)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.60;1:18:-7.56;1:26:-7.08",
        "smiles": "CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Isooctadecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Isooctadecanoic acid; Isostearic acid",
            "KEGG: C20356"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 283.0,
        "deltagerr": 1.39,
        "formula": "C18H35O2",
        "id": "cpd31052",
        "inchikey": "XDOFQFKRPWOURC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.2715,
        "name": "Isooctadecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.95",
        "pkb": "",
        "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caloxetate trisodium",
        "abstract_compound": null,
        "aliases": [
            "Name: Caloxetate trisodium",
            "KEGG: C20358"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -332.05,
        "deltagerr": 2.96,
        "formula": "C23H30CaN3Na3O11",
        "id": "cpd31053",
        "inchikey": "NAHFLJIBOXGAOE-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.1043,
        "name": "Caloxetate trisodium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:2.95;1:5:2.45;1:10:3.31;1:20:2.00;1:26:3.91;2:1:3.09;3:1:3.09;4:1:3.09;5:1:3.09",
        "pkb": "1:9:6.17;1:14:9.22;1:17:-0.56",
        "smiles": "CCOc1ccc(CC(C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Ca+2].[Na+].[Na+].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S,4R,5R,6R)-5-(acetylamino)-4-ammonio-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}phosphinato)oxy]phosphinato}oxy)-3-hydroxytetrahydro-2H-pyran-2-carboxylate; UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate; UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; UDP-GlcNAc3NA",
            "KEGG: C20359",
            "MetaCyc: CPD-14562"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -519.87,
        "deltagerr": 1.5,
        "formula": "C17H24N4O17P2",
        "id": "cpd31054",
        "inchikey": "RRAQYLXLCYIZBB-HHKCBAECSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.0768,
        "name": "UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.00;1:10:9.74;1:20:2.85;1:24:1.71;1:34:3.49;1:36:12.33",
        "pkb": "1:9:-3.79;1:32:8.65",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sodium methallylsulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: Sodium methallyl sulfonate; Sodium methallylsulfonate",
            "KEGG: C20360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.21,
        "deltagerr": 0.9,
        "formula": "C4H7NaO3S",
        "id": "cpd31055",
        "inchikey": "SZHIIIPPJJXYRY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.0014,
        "name": "Sodium methallylsulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-0.99;2:1:3.09",
        "pkb": "",
        "smiles": "C=C(C)CS(=O)(=O)[O-].[Na+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethyl maltol",
        "abstract_compound": null,
        "aliases": [
            "Name: Ethyl maltol",
            "KEGG: C20362"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.01,
        "deltagerr": 1.43,
        "formula": "C7H8O3",
        "id": "cpd31056",
        "inchikey": "YIKYNHJUKRTCJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0473,
        "name": "Ethyl maltol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.53",
        "pkb": "1:6:-5.30;1:7:-8.68;1:8:-3.56",
        "smiles": "CCc1occc(=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ethylene carbonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dioxolan-2-one; Ethylene carbonate",
            "KEGG: C20363"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.24,
        "deltagerr": 1.29,
        "formula": "C3H4O3",
        "id": "cpd31057",
        "inchikey": "KMTRUDSVKNLOMY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.016,
        "name": "Ethylene carbonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:1:-5.56;1:6:-9.69",
        "smiles": "O=C1OCCO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Erythorbic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Erythorbic acid; Isoascorbic acid",
            "KEGG: C20364"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.51,
        "deltagerr": 0.63,
        "formula": "C6H7O6",
        "id": "cpd31058",
        "inchikey": "CIWBSHSKHKDKBQ-DUZGATOHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.0321,
        "name": "Erythorbic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.69;1:6:11.19;1:7:4.16;1:10:15.97;1:11:13.67",
        "pkb": "1:6:-3.57;1:7:-7.54;1:10:-2.98;1:11:-3.56;1:12:-7.49",
        "smiles": "O=C1O[C@H]([C@H](O)CO)C([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Decyl oleate",
        "abstract_compound": null,
        "aliases": [
            "Name: Decyl oleate",
            "KEGG: C20365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 507.65,
        "deltagerr": 2.29,
        "formula": "C28H54O2",
        "id": "cpd31059",
        "inchikey": "SASYSVUEVMOWPL-NXVVXOECSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.4124,
        "name": "Decyl oleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-7.03",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Nitro-6-oxohepta-2,4-dienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitro-6-oxohepta-2,4-dienedioate",
            "KEGG: C20367"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3NO7",
        "id": "cpd31060",
        "inchikey": "WQSLVSOAROUIFS-MVJNYCIBSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.0066,
        "name": "4-Nitro-6-oxohepta-2,4-dienedioate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:3.55;1:14:2.36",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/C(=C\\C(=O)C(=O)[O-])[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ecgonone methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Ecgonone methyl ester",
            "KEGG: C20371"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H16NO3",
        "id": "cpd31061",
        "inchikey": "WXEMSGQRTGSYOG-QXUHLLMWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.1052,
        "name": "Ecgonone methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.09",
        "pkb": "1:4:8.04;1:12:-7.58;1:14:-9.20",
        "smiles": "COC(=O)[C@H]1C(=O)CC2CCC1[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ketoglutaryl-[acp] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketoglutaryl-[acp] methyl ester; 3-Ketoglutaryl-[acyl-carrier protein] methyl ester",
            "KEGG: C20372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O4RS",
        "id": "cpd31062",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Ketoglutaryl-[acp] methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:2:9.18;1:8:11.99",
        "pkb": "1:4:-5.78;1:7:-8.19;1:12:-7.07",
        "smiles": "*SC(=O)CC(=O)CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyglutaryl-[acp] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyglutaryl-[acp] methyl ester; 3-Hydroxyglutaryl-[acyl-carrier protein] methyl ester",
            "KEGG: C20373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9O4RS",
        "id": "cpd31063",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Hydroxyglutaryl-[acp] methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.79",
        "pkb": "1:4:-5.74;1:7:-2.89;1:12:-7.07",
        "smiles": "*SC(=O)CC(O)CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enoylglutaryl-[acp] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Enoylglutaryl-[acp] methyl ester; Enoylglutaryl-[acyl-carrier protein] methyl ester",
            "KEGG: C20374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7O3RS",
        "id": "cpd31064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Enoylglutaryl-[acp] methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.62;1:11:-7.09",
        "smiles": "*SC(=O)/C=C/CC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glutaryl-[acp] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Glutaryl-[acp] methyl ester; Glutaryl-[acyl-carrier protein] methyl ester",
            "KEGG: C20375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9O3RS",
        "id": "cpd31065",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Glutaryl-[acp] methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.71;1:11:-7.05",
        "smiles": "*SC(=O)CCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Ketopimeloyl-[acp] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Ketopimeloyl-[acp] methyl ester; 3-Ketopimeloyl-[acyl-carrier protein] methyl ester",
            "KEGG: C20376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11O4RS",
        "id": "cpd31066",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Ketopimeloyl-[acp] methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:2:7.47",
        "pkb": "1:4:-5.78;1:7:-7.80;1:14:-6.97",
        "smiles": "*SC(=O)CC(=O)CCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxypimeloyl-[acp] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxypimeloyl-[acp] methyl ester; 3-Hydroxypimeloyl-[acyl-carrier protein] methyl ester",
            "KEGG: C20377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H13O4RS",
        "id": "cpd31067",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-Hydroxypimeloyl-[acp] methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.06",
        "pkb": "1:4:-5.73;1:7:-2.77;1:14:-7.05",
        "smiles": "*SC(=O)CC(O)CCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enoylpimeloyl-[acp] methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: Enoylpimeloyl-[acp] methyl ester; Enoylpimeloyl-[acyl-carrier protein] methyl ester",
            "KEGG: C20378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H11O3RS",
        "id": "cpd31068",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Enoylpimeloyl-[acp] methyl ester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-5.61;1:13:-7.04",
        "smiles": "*SC(=O)/C=C/CCCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chanoclavine-I aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7R)-N-methyl-7-[(1E)-2-methyl-3-oxoprop-1-en-1-yl]-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium; Chanoclavine-I aldehyde; chanoclavine-I aldehyde",
            "KEGG: C20379",
            "MetaCyc: CPD-14459"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19N2O",
        "id": "cpd31069",
        "inchikey": "XFKPUSAZRRAPSC-HEESEWQSSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.1419,
        "name": "Chanoclavine-I aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.05",
        "pkb": "1:7:10.32;1:19:-4.92",
        "smiles": "C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycophenolate",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycophenolate; mycophenolate; mycophenolic acid",
            "KEGG: C20380",
            "MetaCyc: CPD-14601"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.34,
        "deltagerr": 2.47,
        "formula": "C17H19O6",
        "id": "cpd31070",
        "inchikey": "HPNSFSBZBAHARI-RUDMXATFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.126,
        "name": "Mycophenolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.38;1:11:9.76;1:22:3.57",
        "pkb": "1:11:-4.07;1:12:-7.03;1:13:-4.86",
        "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)[O-])C(=O)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Imidazol-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-Dihydroimidazol-2-one; 1,3-dihydro-2H-imidazol-2-one; 2H-imidazol-2-one; 4-Imidazolin-2-one; Imidazol-2-one; imidazol-2-one; imidazolone",
            "KEGG: C20382",
            "MetaCyc: CPD-14546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.5,
        "deltagerr": 0.78,
        "formula": "C3H4N2O",
        "id": "cpd31071",
        "inchikey": "AICIYIDUYNFPRY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.0324,
        "name": "Imidazol-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:10.67;1:5:16.00",
        "pkb": "",
        "smiles": "O=c1[nH]cc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycophenolic acid O-acyl-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycophenolic acid O-acyl-glucuronide; mycophenolic acid O-acyl-glucuronide",
            "KEGG: C20383",
            "MetaCyc: CPD-14602"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -125.96,
        "deltagerr": 2.58,
        "formula": "C23H27O12",
        "id": "cpd31072",
        "inchikey": "QBMSTEZXAMABFF-UEARNRKISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.1581,
        "name": "Mycophenolic acid O-acyl-glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.80;1:6:13.24;1:8:14.91;1:9:12.21;1:11:3.26;1:16:14.26;1:23:9.76",
        "pkb": "1:2:-4.45;1:6:-3.73;1:8:-3.69;1:9:-3.96;1:23:-4.07",
        "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Bisnorbiotin",
        "abstract_compound": null,
        "aliases": [
            "Name: Bisnorbiotin",
            "KEGG: C20384"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.26,
        "deltagerr": 2.19,
        "formula": "C8H11N2O3S",
        "id": "cpd31073",
        "inchikey": "QDFGCLSCEPNVQP-VPLCAKHXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.0569,
        "name": "Bisnorbiotin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.38;1:13:4.24",
        "pkb": "1:11:-1.86",
        "smiles": "O=C([O-])CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetranorbiotin",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetranorbiotin",
            "KEGG: C20385"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -115.5,
        "deltagerr": 2.18,
        "formula": "C6H7N2O3S",
        "id": "cpd31074",
        "inchikey": "ZYTPHRLFUPVWJX-YVZJFKFKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.0256,
        "name": "Tetranorbiotin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:13.18;1:10:3.78",
        "pkb": "1:11:-2.19",
        "smiles": "O=C1N[C@H]2[C@H](CS[C@H]2C(=O)[O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Biotin sulfone",
        "abstract_compound": null,
        "aliases": [
            "Name: Biotin sulfone",
            "KEGG: C20387"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N2O5S",
        "id": "cpd31075",
        "inchikey": "QPFQYMONYBAUCY-ZKWXMUAHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.078,
        "name": "Biotin sulfone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:12.98;1:15:3.86",
        "pkb": "1:11:-1.90",
        "smiles": "O=C([O-])CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12(S)-HHT",
        "abstract_compound": null,
        "aliases": [
            "Name: (12S,5Z,8E,10E)-12-Hydroxy-5,8,10-heptadecatrienoic acid; 12(S)-HHT",
            "KEGG: C20388"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 220.0,
        "deltagerr": 1.39,
        "formula": "C17H27O3",
        "id": "cpd31076",
        "inchikey": "KUKJHGXXZWHSBG-WBGSEQOASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.2038,
        "name": "12(S)-HHT",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.89;1:20:17.80",
        "pkb": "1:20:-1.58",
        "smiles": "CCCCC[C@H](O)/C=C/C=C/C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lauryltrimethylaminium bromide",
        "abstract_compound": null,
        "aliases": [
            "Name: Dodecyltrimethylammonium bromide; LTAB; Lauryltrimethylaminium bromide",
            "KEGG: C20389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.62,
        "deltagerr": 2.2,
        "formula": "C15H34BrN",
        "id": "cpd31077",
        "inchikey": "XJWSAJYUBXQQDR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.1875,
        "name": "Lauryltrimethylaminium bromide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "2:1:-8.00",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC[N+](C)(C)C.[Br-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol",
            "KEGG: C20390"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 573.95,
        "deltagerr": 6.08,
        "formula": "C58H95NO12P2",
        "id": "cpd31078",
        "inchikey": "QZCSSLRFYDKWIR-BYWHINGUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1061.6486,
        "name": "N-Acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:12.24;1:8:14.20;1:11:13.00;1:14:14.87;1:17:1.73;1:37:3.17",
        "pkb": "1:3:-4.54;1:8:-3.52;1:11:-3.63;1:13:-1.57;1:14:-2.98",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate; UDP-3-keto-GlcNAcA",
            "KEGG: C20395",
            "MetaCyc: CPD-14560"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -591.28,
        "deltagerr": 1.52,
        "formula": "C17H20N3O18P2",
        "id": "cpd31079",
        "inchikey": "FQYJGWJSECSVLP-AZKAKUJRSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 619.0452,
        "name": "UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.99;1:10:9.69;1:20:2.92;1:24:1.72;1:30:11.50;1:31:18.20;1:36:12.33;1:39:3.57",
        "pkb": "1:9:-3.79;1:36:-4.06",
        "smiles": "CC(=O)N[C@@H]1C(=O)[C@H](O)[C@@H](C(=O)[O-])O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalenolactone F",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentalenolactone F",
            "KEGG: C20397"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17O5",
        "id": "cpd31080",
        "inchikey": "UUDKOVSZNMZKND-BDAURDKOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.1154,
        "name": "Pentalenolactone F",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.08",
        "pkb": "1:19:-7.56;1:20:-4.28",
        "smiles": "CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalenolactone E",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentalenolactone E",
            "KEGG: C20398"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17O4",
        "id": "cpd31081",
        "inchikey": "VDWJABPVVAYLBS-BPYAMOTFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.1205,
        "name": "Pentalenolactone E",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.26",
        "pkb": "1:18:-6.86",
        "smiles": "C=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalenolactone D",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentalenolactone D",
            "KEGG: C20399"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19O4",
        "id": "cpd31082",
        "inchikey": "MRLXXQBBRNRWDA-LIEMUPCESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.1362,
        "name": "Pentalenolactone D",
        "notes": [
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        "pka": "1:13:4.32",
        "pkb": "1:18:-7.08",
        "smiles": "C[C@@H]1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Deoxy-11-oxopentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxy-11-oxopentalenate",
            "KEGG: C20400"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19O3",
        "id": "cpd31083",
        "inchikey": "QNHNMKVZFMGGJB-OXJFZGGMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.1412,
        "name": "1-Deoxy-11-oxopentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.47",
        "pkb": "1:18:-7.43",
        "smiles": "C[C@@H]1C(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)CC312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neopentalenolactone D",
        "abstract_compound": null,
        "aliases": [
            "Name: Neopentalenolactone D",
            "KEGG: C20402"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19O4",
        "id": "cpd31084",
        "inchikey": "ZMLAXRVFMBEJIF-GCTGHDABSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.1362,
        "name": "Neopentalenolactone D",
        "notes": [
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        ],
        "pka": "1:13:4.32",
        "pkb": "1:19:-7.05",
        "smiles": "C[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Deoxy-11beta-hydroxypentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxy-11beta-hydroxypentalenate",
            "KEGG: C20403"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O3",
        "id": "cpd31085",
        "inchikey": "IZHNAGBQRXWHMT-DEWKPKHESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.1569,
        "name": "1-Deoxy-11beta-hydroxypentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.58;1:18:19.26",
        "pkb": "1:18:-0.94",
        "smiles": "C[C@@H]1[C@H](O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)CC312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Deoxypentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Deoxypentalenate",
            "KEGG: C20404"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O2",
        "id": "cpd31086",
        "inchikey": "DCFDRCCHOOORSB-QCMHXBKZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.162,
        "name": "1-Deoxypentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.75",
        "pkb": "",
        "smiles": "C[C@@H]1CC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)CC312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalenate",
        "abstract_compound": null,
        "aliases": [
            "Name: Pentalenate",
            "KEGG: C20405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H21O3",
        "id": "cpd31087",
        "inchikey": "WBLTVUMJMJIOGQ-WPGHWDGSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.1569,
        "name": "Pentalenate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.58",
        "pkb": "1:18:-0.52",
        "smiles": "C[C@@H]1CC[C@H]2C(C(=O)[O-])=C[C@@H]3[C@@H](O)C(C)(C)CC312",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pentalenolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: Arenaemycin E; Pentalenolactone",
            "KEGG: C20407"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15O5",
        "id": "cpd31088",
        "inchikey": "NUPNVWUYFVEAIT-UJJBCWTCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.0998,
        "name": "Pentalenolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.02",
        "pkb": "1:17:-7.56;1:18:-4.28",
        "smiles": "CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Festuclavine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium; 6,8-beta-Dimethylergoline; Festuclavine; festuclavine",
            "KEGG: C20408",
            "MetaCyc: CPD-14464"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N2",
        "id": "cpd31089",
        "inchikey": "VLMZMRDOMOGGFA-WDBKCZKBSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.1626,
        "name": "Festuclavine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.35",
        "pkb": "1:7:9.01",
        "smiles": "C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,8-Dimethyl-6,7-didehydroergoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),5,9,12,14-pentaen-6-ium; 6,8-Dimethyl-6,7-didehydroergoline; 6,8-dimethyl-6,7-didehydroergoline",
            "KEGG: C20409",
            "MetaCyc: CPD-14466"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H19N2",
        "id": "cpd31090",
        "inchikey": "FGVUDRMBAMEJCE-SKNXHYNKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.1548,
        "name": "6,8-Dimethyl-6,7-didehydroergoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.17;1:6:15.96",
        "pkb": "",
        "smiles": "CC1C=[N+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-1,2-didehydro-2,3-dihydrosqualene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-1,2-didehydro-2,3-dihydrosqualene",
            "KEGG: C20411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 659.16,
        "deltagerr": 3.4,
        "formula": "C31H52",
        "id": "cpd31091",
        "inchikey": "ANCCRFGXJYBRIW-SKQHXPRYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.4069,
        "name": "3-Methyl-1,2-didehydro-2,3-dihydrosqualene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)C(C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,22-Dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,22-Dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene",
            "KEGG: C20412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 681.44,
        "deltagerr": 3.36,
        "formula": "C32H54",
        "id": "cpd31092",
        "inchikey": "LYHFPFHWBXEUPX-AHFVBISTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.4226,
        "name": "3,22-Dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)C(C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7-Trioxododecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-Trioxododecanoyl-CoA; 3,5,7-trioxododecanoyl-CoA",
            "KEGG: C20413",
            "MetaCyc: CPD-14615"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -381.21,
        "deltagerr": 2.49,
        "formula": "C33H48N7O20P3S",
        "id": "cpd31093",
        "inchikey": "VHFNTMSJVWRHBO-GMHMEAMDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 991.2201,
        "name": "3,5,7-Trioxododecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.27;1:31:0.92;1:32:5.94;1:46:0.82;1:52:11.86;1:54:8.35",
        "pkb": "1:40:4.89;1:42:-3.39",
        "smiles": "CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Hydroxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Hydroxycoumarin",
            "KEGG: C20414"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.75,
        "deltagerr": 1.93,
        "formula": "C9H5O3",
        "id": "cpd31094",
        "inchikey": "VXIXUWQIVKSKSA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0317,
        "name": "4-Hydroxycoumarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:5.30",
        "pkb": "1:11:-7.05;1:12:-7.04",
        "smiles": "O=c1cc([O-])c2ccccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol",
            "KEGG: C20416"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 549.81,
        "deltagerr": 6.32,
        "formula": "C64H105NO16P2",
        "id": "cpd31095",
        "inchikey": "LTCQFZLIKIMFIG-DRJIPIRHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1207.7065,
        "name": "alpha-L-Rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.17;1:14:1.73;1:23:12.99;1:25:11.93;1:33:14.45;1:34:12.45;1:35:13.49;1:39:15.03",
        "pkb": "1:23:-3.64;1:33:-3.68;1:34:-3.95;1:35:-3.61;1:39:-2.98",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tritrans,heptacis-Undecaprenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: tri-trans,hepta-cis-undecaprenyl phosphate; tritrans,heptacis-Undecaprenyl phosphate",
            "KEGG: C20420",
            "MetaCyc: CPD-17820"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 909.45,
        "deltagerr": 6.34,
        "formula": "C55H89O4P",
        "id": "cpd31096",
        "inchikey": "UFPHFKCTOZIAFY-RTRZQXHFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 846.6655,
        "name": "tritrans,heptacis-Undecaprenyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:1.79;1:23:6.81",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Cyclocitral",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde; beta-Cyclocitral; beta-cyclocitral",
            "KEGG: C20425",
            "MetaCyc: CPD-21186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 137.22,
        "deltagerr": 1.81,
        "formula": "C10H16O",
        "id": "cpd31097",
        "inchikey": "MOQGCGNUWBPGTQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.1201,
        "name": "beta-Cyclocitral",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-4.30",
        "smiles": "CC1=C(C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycorradicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,9-Dimethyl-2,4,6,8,10-dodecapentaenedioate; 4,9-Dimethyl-2,4,6,8,10-dodecapentaenedioic acid; Mycorradicin; mycorradicin",
            "KEGG: C20426",
            "MetaCyc: CPD-21245"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 82.32,
        "deltagerr": 1.69,
        "formula": "C14H14O4",
        "id": "cpd31098",
        "inchikey": "UXBCAWHJMZPSBQ-HBPHNZTASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.1049,
        "name": "Mycorradicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:4.20;1:14:4.81",
        "pkb": "",
        "smiles": "CC(/C=C/C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-Larreatricin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-Larreatricin; (+)-larreatricin",
            "KEGG: C20430",
            "MetaCyc: CPD-14400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.94,
        "deltagerr": 1.6,
        "formula": "C18H20O3",
        "id": "cpd31099",
        "inchikey": "PIBJADPEZQHMQS-FVEFGIFQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.1412,
        "name": "(+)-Larreatricin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:9.17;1:21:9.77",
        "pkb": "1:4:-4.23;1:20:-5.96;1:21:-5.96",
        "smiles": "C[C@@H]1[C@H](c2ccc(O)cc2)O[C@@H](c2ccc(O)cc2)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-3'-Hydroxylarreatricin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-3'-Hydroxylarreatricin; (+)-3-hydroxylarreatricin",
            "KEGG: C20431",
            "MetaCyc: CPD-14402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.78,
        "deltagerr": 2.28,
        "formula": "C18H20O4",
        "id": "cpd31100",
        "inchikey": "HKSHEXWQPGOEAT-OODIPLFNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.1362,
        "name": "(+)-3'-Hydroxylarreatricin",
        "notes": [
            "GC"
        ],
        "pka": "1:20:9.02;1:21:12.67;1:22:9.66",
        "pkb": "1:4:-4.23;1:20:-5.96;1:21:-6.29;1:22:-6.30",
        "smiles": "C[C@@H]1[C@H](c2ccc(O)c(O)c2)O[C@@H](c2ccc(O)cc2)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C30 Botryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: C30 Botryococcene",
            "KEGG: C20432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.91,
        "deltagerr": 2.75,
        "formula": "C30H50",
        "id": "cpd31101",
        "inchikey": "LRCNPQXZCZKGDI-BWVPLTABSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.3913,
        "name": "C30 Botryococcene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/[C@H](C)CC/C=C(\\C)CCC=C(C)C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-1,2-didehydro-2,3-dihydrobotryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-1,2-didehydro-2,3-dihydrobotryococcene; Showacene",
            "KEGG: C20433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.06,
        "deltagerr": 2.68,
        "formula": "C31H52",
        "id": "cpd31102",
        "inchikey": "FJYZTSTYDFHWJY-XTXCCEEPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.4069,
        "name": "3-Methyl-1,2-didehydro-2,3-dihydrobotryococcene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/[C@H](C)CC/C=C(\\C)CCC(C)C(=C)C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-Methyl-21,22-didehydro-20,21-dihydrobotryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-Methyl-21,22-didehydro-20,21-dihydrobotryococcene; Isoshowacene",
            "KEGG: C20434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.06,
        "deltagerr": 2.68,
        "formula": "C31H52",
        "id": "cpd31103",
        "inchikey": "UJRFKENHJISTAF-HZJHGMKZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.4069,
        "name": "20-Methyl-21,22-didehydro-20,21-dihydrobotryococcene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/[C@H](C)CC/C=C(\\C)CCC=C(C)C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,20-Dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,20-Dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene",
            "KEGG: C20435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.21,
        "deltagerr": 2.67,
        "formula": "C32H54",
        "id": "cpd31104",
        "inchikey": "YIERDWVPDSIPLW-AHQGIMJYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.4226,
        "name": "3,20-Dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/[C@H](C)CC/C=C(\\C)CCC(C)C(=C)C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumigaclavine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Fumigaclavine A",
            "KEGG: C20436"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23N2O2",
        "id": "cpd31105",
        "inchikey": "GJSSYQDXZLZOLR-ONUGHKICSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.1681,
        "name": "Fumigaclavine A",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.05",
        "pkb": "1:14:8.50;1:21:-7.10",
        "smiles": "CC(=O)O[C@H]1[C@H](C)C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumigaclavine B",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,8-alpha-Dimethylergolin-9-beta-ol; Fumigaclavine B",
            "KEGG: C20437"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N2O",
        "id": "cpd31106",
        "inchikey": "JUXRVSRUBIFVKE-BBDZHYCFSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.1576,
        "name": "Fumigaclavine B",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.35;1:19:14.48",
        "pkb": "1:14:8.46;1:19:-3.03",
        "smiles": "C[C@@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumigaclavine C",
        "abstract_compound": null,
        "aliases": [
            "Name: Fumigaclavine C",
            "KEGG: C20438"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N2O2",
        "id": "cpd31107",
        "inchikey": "OSICWVVWEXKSBD-NDKINLCJSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.2307,
        "name": "Fumigaclavine C",
        "notes": [
            "GC"
        ],
        "pka": "1:9:16.45",
        "pkb": "1:14:8.39;1:21:-7.10",
        "smiles": "C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@H](C)C[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NBMPR",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Nitrobenzylthioinosine; NBMPR",
            "KEGG: C20439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H17N5O6S",
        "id": "cpd31108",
        "inchikey": "DYCJFJRCWPVDHY-LSCFUAHRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.09,
        "name": "NBMPR",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.78;1:17:13.89;1:18:12.45",
        "pkb": "1:5:3.22;1:7:-1.79;1:11:-4.98;1:16:-2.98;1:17:-3.67;1:18:-3.85",
        "smiles": "O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dermatan 2,4-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: Dermatan 2,4-sulfate",
            "KEGG: C20442"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H18NO16R3S2",
        "id": "cpd31109",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Dermatan 2,4-sulfate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA 7-aminomethyl-7-carbaguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA 7-aminomethyl-7-carbaguanine; tRNA preQ1",
            "KEGG: C20446"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H31N5O20P3R2",
        "id": "cpd31110",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tRNA 7-aminomethyl-7-carbaguanine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA hypoxanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: tRNA hypoxanthine",
            "KEGG: C20451"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25N4O20P3R2",
        "id": "cpd31111",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tRNA hypoxanthine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,8-Dimethyl-6,7,8,9-tetradehydroergoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-ium; 6,8-Dimethyl-6,7,8,9-tetradehydroergoline; 6,8-dimethyl-6,7,8,9-tetradehydroergoline",
            "KEGG: C20457",
            "MetaCyc: CPD-14460"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17N2",
        "id": "cpd31112",
        "inchikey": "CATKRDCRCIXECQ-UKRRQHHQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.1392,
        "name": "6,8-Dimethyl-6,7,8,9-tetradehydroergoline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:16.56;1:11:18.03",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](C)=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tRNA(Ala) hypoxanthine",
        "abstract_compound": null,
        "aliases": [
            "Name: Hypoxanthine in tRNA(Ala); tRNA(Ala) hypoxanthine",
            "KEGG: C20458"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H25N4O20P3R2",
        "id": "cpd31113",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "tRNA(Ala) hypoxanthine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
            "KEGG: C20460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H44O22",
        "id": "cpd31114",
        "inchikey": "AVYXHYMPVRRQIG-AHMSEWCKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 889.2402,
        "name": "Cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.48;1:25:6.39;1:26:8.12;1:27:7.45;1:30:13.16;1:37:12.59;1:47:12.12;1:63:9.42",
        "pkb": "1:19:-6.34;1:25:-5.97;1:26:-6.39;1:27:-5.87;1:30:-3.69;1:37:-3.95;1:47:-3.95;1:63:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-O-[6-O-(4-hydroxycinnamoyl)-beta-D-glucoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-O-[6-O-(4-hydroxycinnamoyl)-beta-D-glucoside]",
            "KEGG: C20461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H24O12R2",
        "id": "cpd31115",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Anthocyanidin 3-O-[6-O-(4-hydroxycinnamoyl)-beta-D-glucoside]",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.20;1:25:6.40;1:26:8.73;1:27:7.57;1:30:14.74;1:31:13.21;1:43:9.50",
        "pkb": "1:15:-4.40;1:23:-3.95;1:25:-5.97;1:26:-5.83;1:27:-5.87;1:30:-3.68;1:31:-3.65;1:43:-5.95",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Purine deoxyribonucleoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Purine deoxyribonucleoside",
            "KEGG: C20463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.59,
        "deltagerr": 0.92,
        "formula": "C10H12N4O3",
        "id": "cpd31116",
        "inchikey": "WJBNIBFTNGZFBW-DJLDLDEBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.0909,
        "name": "Purine deoxyribonucleoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.89;1:17:14.79",
        "pkb": "1:5:-4.95;1:9:-1.75;1:15:-3.24;1:16:2.07;1:17:-2.98",
        "smiles": "OC[C@H]1O[C@@H](n2cnc3cncnc32)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-O-beta-D-sambubioside",
            "KEGG: C20467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H26O14R2",
        "id": "cpd31117",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 0.0,
        "name": "Anthocyanidin 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.90;1:8:14.13;1:9:12.12;1:34:6.40;1:35:8.82;1:36:7.57;1:39:12.75;1:40:13.41",
        "pkb": "1:7:-3.53;1:8:-3.67;1:9:-3.95;1:34:-5.97;1:35:-5.83;1:36:-5.87;1:39:-3.69;1:40:-3.65",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC2OC[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-(beta-D-xylosyl-(1->2)-beta-D-galactoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-(beta-D-xylosyl-(1->2)-beta-D-galactoside)",
            "KEGG: C20468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28O15",
        "id": "cpd31118",
        "inchikey": "ZPPQIOUITZSYAO-KPJUFVQVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.1506,
        "name": "Cyanidin 3-O-(beta-D-xylosyl-(1->2)-beta-D-galactoside)",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.23;1:8:13.75;1:28:11.51;1:34:6.39;1:35:8.14;1:36:7.46;1:39:12.84;1:40:14.35",
        "pkb": "1:7:-3.95;1:8:-3.67;1:28:-6.34;1:34:-5.97;1:35:-6.39;1:36:-5.87;1:39:-3.69;1:40:-3.65",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3OC3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3,7-di-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3,7-di-O-beta-D-glucoside; cyanidin 3,7-di-O-beta-D-glucoside",
            "KEGG: C20469",
            "MetaCyc: CPD-15005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H30O16",
        "id": "cpd31119",
        "inchikey": "ULXBEUBSYSSVTP-ZOTFFYTFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 611.1612,
        "name": "Cyanidin 3,7-di-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.05;1:8:13.93;1:30:11.45;1:34:12.53;1:36:6.52;1:37:7.99;1:41:14.80;1:42:13.19",
        "pkb": "1:7:-3.95;1:8:-3.68;1:30:-6.34;1:34:-3.95;1:36:-6.03;1:37:-6.39;1:41:-3.68;1:42:-3.65",
        "smiles": "[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-Vanilloyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-Vanilloyl-beta-D-glucose; 1-O-vanilloyl-beta-D-glucose",
            "KEGG: C20470",
            "MetaCyc: CPD-15006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.8,
        "deltagerr": 1.23,
        "formula": "C14H18O9",
        "id": "cpd31120",
        "inchikey": "YROOZUQRTLHXIO-DIACKHNESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.0951,
        "name": "1-O-Vanilloyl-beta-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.19;1:8:15.03;1:10:14.42;1:11:12.20;1:18:8.96",
        "pkb": "1:3:-4.28;1:6:-3.65;1:8:-2.98;1:10:-3.68;1:11:-3.96;1:18:-5.21;1:21:-7.05;1:22:-5.02",
        "smiles": "COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-O-sophoroside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-O-sophoroside",
            "KEGG: C20471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H28O15R2",
        "id": "cpd31121",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Anthocyanidin 3-O-sophoroside",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.82;1:18:6.40;1:19:7.57;1:29:12.71;1:30:14.83;1:39:13.29;1:40:14.09;1:41:12.09",
        "pkb": "1:17:-5.83;1:18:-5.97;1:19:-5.87;1:29:-3.69;1:30:-3.65;1:39:-3.65;1:40:-3.68;1:41:-3.95",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]",
            "KEGG: C20472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H34O16R2",
        "id": "cpd31122",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 0.0,
        "name": "Anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.50;1:32:6.40;1:35:12.13;1:36:8.73;1:37:7.57;1:40:14.74;1:42:13.40;1:50:12.84",
        "pkb": "1:7:-5.95;1:32:-5.97;1:35:-3.95;1:36:-5.83;1:37:-5.87;1:40:-3.68;1:42:-3.65;1:50:-3.69",
        "smiles": "*c1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucoside",
            "KEGG: C20473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H44O21R2",
        "id": "cpd31123",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 0.0,
        "name": "Anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:9.49;1:35:11.92;1:36:8.68;1:37:6.66;1:40:14.23;1:50:13.02;1:59:12.45;1:60:13.68",
        "pkb": "1:7:-5.95;1:35:-3.95;1:36:-5.83;1:37:-5.92;1:40:-3.68;1:50:-3.69;1:59:-3.95;1:60:-3.68",
        "smiles": "*c1cc(-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
            "KEGG: C20474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H36O19R2",
        "id": "cpd31124",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.56;1:11:11.90;1:19:14.00;1:20:12.40;1:46:8.78;1:47:6.66;1:50:12.88;1:51:14.48",
        "pkb": "1:10:-3.68;1:11:-3.95;1:19:-3.67;1:20:-3.95;1:46:-5.83;1:47:-5.92;1:50:-3.69;1:51:-3.65",
        "smiles": "*c1cc(-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC2OC[C@@H](O)[C@H](O)[C@H]2O)cc(*)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sporulenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-Hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]octadecahydrochrysen-2-ol; Sporulenol",
            "KEGG: C20475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.23,
        "deltagerr": 9.9,
        "formula": "C35H58O",
        "id": "cpd31125",
        "inchikey": "XKBZJGQFALBSTF-HVUBKZQBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 494.4488,
        "name": "Sporulenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:36:-0.46",
        "smiles": "CC1=CCC([C@H](C)CC[C@@H]2[C@@]3(C)CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@@H]3CC[C@@]2(C)O)=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delta6-Protoilludene",
        "abstract_compound": null,
        "aliases": [
            "Name: (4aS,7aS,7bR)-3,6,6,7b-Tetramethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[1,2-e]indene; 6-protoilludene; Delta6-Protoilludene; delta2,4-protoilludene; delta6-protoilludene",
            "KEGG: C20476",
            "MetaCyc: CPD-14796"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.86,
        "deltagerr": 3.9,
        "formula": "C15H24",
        "id": "cpd31126",
        "inchikey": "FBSBGGJQVUYUDB-ZLDLUXBVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.1878,
        "name": "Delta6-Protoilludene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2CC[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-alpha-Isocomene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-Isocomene; (1R,3aS,5aS,8aR)-1,3a,4,5a-Tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene",
            "KEGG: C20477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd31127",
        "inchikey": "SAOJPWFHRMUCFN-UQOMUDLDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.1878,
        "name": "(-)-alpha-Isocomene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@]2(C)CCC[C@@]23[C@H](C)CC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-epi-beta-Caryophyllene",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-epi-beta-Caryophyllene; (E)-2-epi-beta-caryophyllene; 2-epi-(E)-beta-Caryophyllene",
            "KEGG: C20478",
            "MetaCyc: CPD-14799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd31128",
        "inchikey": "NPNUFJAVOOONJE-QWAJQTJBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.1878,
        "name": "(E)-2-epi-beta-Caryophyllene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC/C=C(\\C)CC[C@@H]2[C@H]1CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valerena-4,7(11)-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,7R,7aR)-3,7-Dimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6,7,7a-hexahydro-1H-indene; (4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6,7,7a-hexahydro-1H-indene; Valerena-4,7(11)-diene; valerena-1,10-diene; valerena-4,7(11)-diene",
            "KEGG: C20480",
            "MetaCyc: CPD-14800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.98,
        "deltagerr": 1.96,
        "formula": "C15H24",
        "id": "cpd31129",
        "inchikey": "MZZFDMZYIBWOOA-KWCYVHTRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.1878,
        "name": "Valerena-4,7(11)-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-Abienol",
        "abstract_compound": null,
        "aliases": [
            "Name: (12Z)-Labda-12,14-dien-8alpha-ol; (12Z)-labda-12,14-dien-8alphaol; Z-abienol; cis-Abienol; cis-abienol",
            "KEGG: C20481",
            "MetaCyc: CPD-14803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.01,
        "deltagerr": 3.61,
        "formula": "C20H34O",
        "id": "cpd31130",
        "inchikey": "ZAZVCYBIABTSJR-SZAPHMHZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.261,
        "name": "cis-Abienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:-0.43",
        "smiles": "C=C/C(C)=C\\C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-4-Hydroxy-2-oxoglutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-4-Hydroxy-2-oxoglutarate; (4S)-4-hydroxy-2-oxoglutarate; (S)-2-Hydroxy-4-oxopentanedioate; (S)-2-hydroxy-4-oxopentanedioate; L-4-Hydroxy-2-oxoglutarate; L-4-hydroxy-2-ketoglutarate; L-4-hydroxy-2-oxoglutarate",
            "KEGG: C20485",
            "MetaCyc: CPD-15016"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -189.74,
        "deltagerr": 0.38,
        "formula": "C5H4O6",
        "id": "cpd31131",
        "inchikey": "WXSKVKPSMAHCSG-REOHCLBHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.0164,
        "name": "(4S)-4-Hydroxy-2-oxoglutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:2.45;1:7:3.33;1:11:14.11",
        "pkb": "1:9:-9.72;1:11:-3.89",
        "smiles": "O=C([O-])C(=O)C[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Epizingiberene",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-2-Methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene; 7-Epizingiberene",
            "KEGG: C20486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.33,
        "deltagerr": 2.09,
        "formula": "C15H24",
        "id": "cpd31132",
        "inchikey": "KKOXKGNSUHTUBV-HUUCEWRRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.1878,
        "name": "7-Epizingiberene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)[C@@H]1C=CC(C)=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-beta-Phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-beta-phenylalanine; (R)-3-Amino-3-phenylpropanoate; (R)-beta-phenylalanine; L-beta-Phenylalanine; L-beta-phenylalanine",
            "KEGG: C20487",
            "MetaCyc: CPD-14474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.98,
        "deltagerr": 0.63,
        "formula": "C9H11NO2",
        "id": "cpd31133",
        "inchikey": "UJOYFRCOTPUKAK-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.079,
        "name": "L-beta-Phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.03",
        "pkb": "1:12:9.65",
        "smiles": "[NH3+][C@H](CC(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-beta-Phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-beta-phenylalanine; (S)-3-Amino-3-phenylpropanoate; (S)-beta-phenylalanine; D-beta-Phenylalanine; D-beta-phenylalanine",
            "KEGG: C20488",
            "MetaCyc: CPD-14668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.98,
        "deltagerr": 0.63,
        "formula": "C9H11NO2",
        "id": "cpd31134",
        "inchikey": "UJOYFRCOTPUKAK-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.079,
        "name": "D-beta-Phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.03",
        "pkb": "1:12:9.65",
        "smiles": "[NH3+][C@@H](CC(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3-O-beta-D-sambubioside",
            "KEGG: C20489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28O14",
        "id": "cpd31135",
        "inchikey": "NKUOSFBSKVBOJC-HYIPBPJLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.1557,
        "name": "Pelargonidin 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.90;1:8:14.13;1:9:12.12;1:33:6.40;1:34:8.45;1:35:7.54;1:38:12.75;1:39:13.41",
        "pkb": "1:7:-3.53;1:8:-3.67;1:9:-3.95;1:33:-5.97;1:34:-5.58;1:35:-5.87;1:38:-3.69;1:39:-3.65",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 3-O-beta-D-sambubioside",
            "KEGG: C20490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28O15",
        "id": "cpd31136",
        "inchikey": "ZPPQIOUITZSYAO-HYIPBPJLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.1506,
        "name": "Cyanidin 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.75;1:9:12.23;1:33:6.39;1:34:8.14;1:35:7.46;1:38:12.84;1:39:14.35;1:41:11.51",
        "pkb": "1:8:-3.67;1:9:-3.95;1:33:-5.97;1:34:-6.39;1:35:-5.87;1:38:-3.69;1:39:-3.65;1:41:-6.34",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3-O-beta-D-sambubioside",
            "KEGG: C20491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28O16",
        "id": "cpd31137",
        "inchikey": "TWYYVOVDSNRIJM-CJYKGLQISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 597.1456,
        "name": "Delphinidin 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.35;1:9:12.17;1:33:6.37;1:34:7.88;1:35:7.29;1:38:12.84;1:41:10.76;1:42:14.03",
        "pkb": "1:8:-3.67;1:9:-3.95;1:33:-5.97;1:34:-6.71;1:35:-5.87;1:38:-3.69;1:41:-6.05;1:42:-6.05",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
            "KEGG: C20492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38O19",
        "id": "cpd31138",
        "inchikey": "NNEATHLRLZWIRN-HEEIQIHFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 727.2086,
        "name": "Pelargonidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.56;1:11:11.90;1:19:14.00;1:20:12.40;1:45:8.37;1:46:6.66;1:49:12.88;1:50:14.48",
        "pkb": "1:10:-3.68;1:11:-3.95;1:19:-3.67;1:20:-3.95;1:45:-5.58;1:46:-5.92;1:49:-3.69;1:50:-3.65",
        "smiles": "[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)[o+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
            "KEGG: C20493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38O20",
        "id": "cpd31139",
        "inchikey": "OLBLWNPOURNBCY-HEEIQIHFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 743.2035,
        "name": "Cyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:10:13.69;1:11:12.04;1:19:14.24;1:20:12.50;1:45:7.99;1:46:6.65;1:49:13.04;1:52:11.45",
        "pkb": "1:10:-3.68;1:11:-3.95;1:19:-3.67;1:20:-3.95;1:45:-6.39;1:46:-5.92;1:49:-3.69;1:52:-6.34",
        "smiles": "[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
            "KEGG: C20494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38O21",
        "id": "cpd31140",
        "inchikey": "SVKUZBZQDMYGEP-BQRNWQBDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 759.1984,
        "name": "Delphinidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.03;1:11:12.45;1:20:12.92;1:45:7.58;1:46:6.61;1:49:13.37;1:52:10.76;1:53:11.97",
        "pkb": "1:10:-3.68;1:11:-3.95;1:20:-3.95;1:45:-6.71;1:46:-5.92;1:49:-3.69;1:52:-6.05;1:53:-6.05",
        "smiles": "[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pelargonidin 3,7-di-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Pelargonidin 3,7-di-O-beta-D-glucoside; pelargonidin 3,7-di-O-beta-D-glucoside",
            "KEGG: C20495",
            "MetaCyc: CPD-15289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H30O15",
        "id": "cpd31141",
        "inchikey": "WPXSQNMAMZEQBN-ZOTFFYTFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 595.1663,
        "name": "Pelargonidin 3,7-di-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:12.43;1:8:13.49;1:9:15.04;1:33:11.90;1:35:6.53;1:36:8.38;1:40:12.99;1:41:14.46",
        "pkb": "1:7:-3.95;1:8:-3.68;1:9:-3.65;1:33:-3.95;1:35:-6.03;1:36:-5.58;1:40:-3.68;1:41:-3.65",
        "smiles": "[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Delphinidin 3,7-di-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Delphinidin 3,7-di-O-beta-D-glucoside; delphinidin 3,7-di O-beta-D-glucoside",
            "KEGG: C20496",
            "MetaCyc: CPD-15290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H30O17",
        "id": "cpd31142",
        "inchikey": "JVROXMCODLRLLV-LCENJUANSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 627.1561,
        "name": "Delphinidin 3,7-di-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.15;1:8:14.24;1:33:12.49;1:35:6.49;1:36:7.57;1:40:13.72;1:43:10.75;1:44:11.96",
        "pkb": "1:7:-3.95;1:8:-3.68;1:33:-3.95;1:35:-6.03;1:36:-6.71;1:40:-3.68;1:43:-6.05;1:44:-6.05",
        "smiles": "[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Lipid II; N-Acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Und-PP-GlcNAc-ManNAcA",
            "KEGG: C20497"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 579.66,
        "deltagerr": 6.96,
        "formula": "C71H113N2O18P2",
        "id": "cpd31143",
        "inchikey": "IGGGNUSEBUZFTR-YETNCWQZSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1346.7698,
        "name": "N-Acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:2.96;1:28:1.72;1:39:12.39;1:45:19.75;1:50:14.41;1:51:11.87;1:52:13.08;1:58:3.58",
        "pkb": "1:50:-3.53;1:52:-3.72",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Acetamido-4,6-dideoxy-alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Acetamido-4,6-dideoxy-alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Lipid III; Und-PP-GlcNAc-ManNAcA-Fuc4NAc",
            "KEGG: C20498"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 591.06,
        "deltagerr": 7.43,
        "formula": "C79H126N3O22P2",
        "id": "cpd31144",
        "inchikey": "PSONHUYFSWYIME-QSIPGKSISA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1533.8543,
        "name": "4-Acetamido-4,6-dideoxy-alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-mannosaminuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:2.99;1:28:1.72;1:39:12.20;1:45:19.46;1:51:11.76;1:58:3.62;1:65:12.61;1:67:13.21",
        "pkb": "1:65:-3.93",
        "smiles": "CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](C(=O)[O-])[C@@H](O[C@H]2O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1'S,5'R)-5'-Hydroxyaverantin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1'S,5'R)-5'-Hydroxyaverantin; (1'S,5'R)-Hydroxyaverantin",
            "KEGG: C20501"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.09,
        "deltagerr": 5.56,
        "formula": "C20H19O8",
        "id": "cpd31145",
        "inchikey": "GGNDESPZSKTNHV-PELKAZGASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.1158,
        "name": "(1'S,5'R)-5'-Hydroxyaverantin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.86;1:18:7.18;1:19:9.57;1:20:7.85;1:27:14.41;1:28:17.68",
        "pkb": "1:15:-8.34;1:16:-7.48;1:17:-5.36;1:18:-6.67;1:19:-4.66;1:20:-5.97;1:27:-3.33;1:28:-1.63",
        "smiles": "C[C@@H](O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-Hydroxyversicolorone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-Hydroxyversicolorone; Hydroxyversicolorone",
            "KEGG: C20503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.96,
        "deltagerr": 5.66,
        "formula": "C20H16O8",
        "id": "cpd31146",
        "inchikey": "JGXCLZAVTLWCBF-LXGOIASLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.0845,
        "name": "1'-Hydroxyversicolorone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.02;1:18:7.21;1:19:7.97;1:23:11.82;1:27:19.60",
        "pkb": "1:17:-5.36;1:18:-6.67;1:19:-5.47;1:20:-5.03;1:23:-4.24;1:28:-7.27",
        "smiles": "CC(=O)CC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)O[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Versicolorone",
        "abstract_compound": null,
        "aliases": [
            "Name: Versicolorone",
            "KEGG: C20504"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -106.92,
        "deltagerr": 5.56,
        "formula": "C20H17O8",
        "id": "cpd31147",
        "inchikey": "HORUZDQRRJSTED-SECBINFHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.1002,
        "name": "Versicolorone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.24;1:18:7.54;1:19:8.59;1:22:15.42;1:26:19.64;1:28:6.92",
        "pkb": "1:16:-7.83;1:17:-5.36;1:18:-6.67;1:19:-5.41;1:22:-2.70;1:27:-7.13;1:28:-6.72",
        "smiles": "CC(=O)CC[C@H](CO)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Versiconal hemiacetal acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Versiconal hemiacetal acetate",
            "KEGG: C20505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -158.46,
        "deltagerr": 5.68,
        "formula": "C20H16O9",
        "id": "cpd31148",
        "inchikey": "DYJNRRXQVSJBAA-LXGOIASLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.0794,
        "name": "Versiconal hemiacetal acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.02;1:18:7.21;1:19:7.97;1:23:11.81",
        "pkb": "1:15:-8.38;1:16:-7.60;1:17:-5.36;1:18:-6.67;1:19:-5.47;1:20:-5.02;1:23:-4.24;1:29:-6.88",
        "smiles": "CC(=O)OCC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)O[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Versiconol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: Versiconol acetate",
            "KEGG: C20506"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -152.42,
        "deltagerr": 5.58,
        "formula": "C20H17O9",
        "id": "cpd31149",
        "inchikey": "BWYUKBCRHDFWFF-SECBINFHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.0951,
        "name": "Versiconol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.24;1:18:7.54;1:19:8.59;1:22:15.42;1:29:6.92",
        "pkb": "1:15:-8.36;1:16:-7.58;1:17:-5.36;1:18:-6.67;1:19:-5.41;1:22:-2.70;1:28:-6.87;1:29:-6.72",
        "smiles": "CC(=O)OCC[C@H](CO)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Versiconal",
        "abstract_compound": null,
        "aliases": [
            "Name: Versiconal",
            "KEGG: C20507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.39,
        "deltagerr": 5.65,
        "formula": "C18H14O8",
        "id": "cpd31150",
        "inchikey": "CMMJVRKBQZHKPV-VIIUKITBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.0689,
        "name": "Versiconal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.10;1:18:7.29;1:19:8.34;1:23:11.80;1:26:15.95",
        "pkb": "1:15:-8.36;1:16:-7.50;1:17:-5.36;1:18:-6.67;1:19:-5.19;1:20:-5.02;1:23:-4.25;1:26:-2.39",
        "smiles": "O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@H](CCO)[C@@H](O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Versiconol",
        "abstract_compound": null,
        "aliases": [
            "Name: Versiconol",
            "KEGG: C20508"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.96,
        "deltagerr": 5.55,
        "formula": "C18H15O8",
        "id": "cpd31151",
        "inchikey": "ZLIRCPWCWHTYNP-SSDOTTSWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.0845,
        "name": "Versiconol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.85;1:18:7.19;1:19:9.52;1:22:15.29;1:25:16.06;1:26:7.88",
        "pkb": "1:15:-8.33;1:16:-7.47;1:17:-5.36;1:18:-6.67;1:19:-5.12;1:22:-2.72;1:25:-2.38;1:26:-6.43",
        "smiles": "O=C1c2cc([O-])cc(O)c2C(=O)c2c1cc(O)c([C@@H](CO)CCO)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Dehydrokanamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Dehydrokanamycin A; 2'-dehydrokanamycin A; 2'-oxokanamycin",
            "KEGG: C20509",
            "MetaCyc: CPD-15254"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -4.6,
        "deltagerr": 2.34,
        "formula": "C18H38N4O11",
        "id": "cpd31152",
        "inchikey": "FQALWUBUOWECTR-WSWRBCCJSA-R",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.2224,
        "name": "2'-Dehydrokanamycin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.98;1:27:13.23;1:28:12.01;1:33:12.68",
        "pkb": "1:17:8.95;1:18:9.51;1:19:-3.63;1:20:8.46;1:27:-3.68;1:28:-4.02;1:32:7.51;1:33:-3.78",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "30-Hydroxy-11-oxo-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 30-Hydroxy-11-oxo-beta-amyrin",
            "KEGG: C20510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.38,
        "deltagerr": 12.64,
        "formula": "C30H48O3",
        "id": "cpd31153",
        "inchikey": "JCGXIYQLRYPHDG-DQOTWGJISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.3603,
        "name": "30-Hydroxy-11-oxo-beta-amyrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.67;1:31:19.49;1:33:18.29",
        "pkb": "1:31:-0.72;1:32:-5.10;1:33:-1.47",
        "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glycyrrhetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: Glycyrrhetaldehyde",
            "KEGG: C20511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.9,
        "deltagerr": 12.64,
        "formula": "C30H46O3",
        "id": "cpd31154",
        "inchikey": "OTKNPGBTQXVJNH-DQOTWGJISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.3447,
        "name": "Glycyrrhetaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.51;1:31:19.49",
        "pkb": "1:31:-0.84;1:32:-5.10;1:33:-7.11",
        "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C=O)CC[C@]3(C)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tryprostatin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Tryprostatin B; tryprostatin B",
            "KEGG: C20512",
            "MetaCyc: CPD-15263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 263.35,
        "deltagerr": 2.34,
        "formula": "C21H25N3O2",
        "id": "cpd31155",
        "inchikey": "GLWYBXPXOSKQAW-OALUTQOASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.1947,
        "name": "Tryprostatin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.25;1:2:11.51;1:14:15.64",
        "pkb": "1:20:-5.94;1:21:-4.04",
        "smiles": "CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxytryprostatin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxytryprostatin B; 6-hydroxytryprostatin B; Desmethyltryprostatin A; desmethyltryprostatin A",
            "KEGG: C20513",
            "MetaCyc: CPD-15264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 214.11,
        "deltagerr": 2.5,
        "formula": "C21H25N3O3",
        "id": "cpd31156",
        "inchikey": "CBQDILZSSFDSDL-OALUTQOASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.1896,
        "name": "6-Hydroxytryprostatin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.26;1:2:11.51;1:14:16.56;1:27:9.51",
        "pkb": "1:20:-5.94;1:21:-4.04;1:27:-5.53",
        "smiles": "CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclo(L-leucyl-L-leucyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6S)-3,6-Diisobutylpiperazine-2,5-dione; (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione; Cyclo(L-leucyl-L-leucyl); cLL; cyclo(L-leucyl-L-leucyl); cyclo-L-Leu-L-Leu",
            "KEGG: C20514",
            "MetaCyc: CPD-15210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.61,
        "deltagerr": 1.74,
        "formula": "C12H22N2O2",
        "id": "cpd31157",
        "inchikey": "XWYXUMDVQIOAPR-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.1681,
        "name": "Cyclo(L-leucyl-L-leucyl)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.39;1:5:12.46",
        "pkb": "1:7:-3.27;1:8:-5.19",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pulcherriminic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dihydroxy-3,6-bis(2-methylpropyl)pyrazine bis-N-oxide; Pulcherriminic acid; pulcherriminate; pulcherriminic acid",
            "KEGG: C20515",
            "MetaCyc: CPD-15211"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -60.55,
        "deltagerr": 4.28,
        "formula": "C12H18N2O4",
        "id": "cpd31158",
        "inchikey": "WXWWNANFOZVVLD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.1423,
        "name": "Pulcherriminic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.97;1:8:5.78",
        "pkb": "1:7:-7.54;1:8:-7.54;1:17:-0.68;1:18:-2.32",
        "smiles": "CC(C)Cc1c([O-])[n+]([O-])c(CC(C)C)c([O-])[n+]1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclo(L-tyrosyl-L-tyrosyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cyclo(L-tyrosyl-L-tyrosyl); cyclo-(L-tyrosyl-L-tyrosyl)",
            "KEGG: C20516",
            "MetaCyc: CPD-15209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.25,
        "deltagerr": 1.83,
        "formula": "C18H18N2O4",
        "id": "cpd31159",
        "inchikey": "NGPCLOGFGKJCBP-HOTGVXAUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.1267,
        "name": "Cyclo(L-tyrosyl-L-tyrosyl)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.19;1:5:12.24;1:23:9.19;1:24:9.79",
        "pkb": "1:7:-4.45;1:8:-6.38;1:23:-5.96;1:24:-5.96",
        "smiles": "O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycocyclosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Mycocyclosin; mycocyclosin",
            "KEGG: C20517",
            "MetaCyc: CPD-15213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H16N2O4",
        "id": "cpd31160",
        "inchikey": "PYDUENRHWXNYLP-KBPBESRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.111,
        "name": "Mycocyclosin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.88;1:5:11.94;1:17:8.69;1:24:13.76",
        "pkb": "1:7:-4.45;1:8:-6.38;1:17:-6.08;1:24:-6.08",
        "smiles": "O=C1N[C@H]2Cc3ccc(O)c(c3)-c3cc(ccc3O)C[C@@H]1NC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Bis-(O-phytanyl)-sn-glycerol 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis-(O-phytanyl)-sn-glycerol 1-phosphate; 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate; 2,3-di-O-phytanyl-sn-glycerol 1-phosphate; saturated archaetidate; saturated archaetidic acid",
            "KEGG: C20518",
            "MetaCyc: CPD-15250"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 620.31,
        "deltagerr": 3.46,
        "formula": "C43H87O6P",
        "id": "cpd31161",
        "inchikey": "UKQGAMWGTOTQPC-ALOLAALWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 732.6397,
        "name": "2,3-Bis-(O-phytanyl)-sn-glycerol 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.25;1:4:6.27",
        "pkb": "1:8:-4.50;1:11:-3.86",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclo(L-leucyl-L-phenylalanyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6S)-3-Benzyl-6-(2-methylpropyl)piperazine-2,5-dione; Cyclo(L-leucyl-L-phenylalanyl); cyclo(L-leucyl-L-phenylalanyl); cyclo(L-phenylalanyl-L-leucyl); cyclo(Leu-Phe); cyclo(Phe-Leu)",
            "KEGG: C20519",
            "MetaCyc: CPD-15206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.68,
        "deltagerr": 1.85,
        "formula": "C15H20N2O2",
        "id": "cpd31162",
        "inchikey": "QPDMOMIYLJMOQJ-STQMWFEESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.1525,
        "name": "Cyclo(L-leucyl-L-phenylalanyl)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.20;1:5:12.29",
        "pkb": "1:7:-5.87;1:8:-3.78",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Albonoursin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z,6Z)-3-Benzylidene-6-(2-methylpropylidene)piperazine-2,5-dione; Albonoursin; albonoursin; cyclo(dehydroleucyl-dehydrophenylalanyl); cyclo(dehydrophenylalanyl-dehydroleucyl)",
            "KEGG: C20520",
            "MetaCyc: CPD-15208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.82,
        "deltagerr": 4.65,
        "formula": "C15H16N2O2",
        "id": "cpd31163",
        "inchikey": "LCIIOYPBHIZBOD-JMVBYTIWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.1212,
        "name": "Albonoursin",
        "notes": [
            "GC"
        ],
        "pka": "1:2:7.02;1:5:9.95",
        "pkb": "1:8:-4.35",
        "smiles": "CC(C)/C=c1\\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z,6S)-3-Benzylidene-6-(2-methylpropyl)piperazine-2,5-dione; Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]",
            "KEGG: C20521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.39,
        "deltagerr": 2.14,
        "formula": "C15H18N2O2",
        "id": "cpd31164",
        "inchikey": "JYJCBJDZVMKEFV-VWLVURMCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.1368,
        "name": "Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:11.51;1:5:16.40",
        "pkb": "1:7:-0.92",
        "smiles": "CC(C)C[C@@H]1NC(=O)/C(=C/c2ccccc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Dihydrourocanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(1H-Imidazol-4-yl)propanoate; 3-(1H-imidazol-4-yl)propanoate; Deaminohistidine; Dihydrourocanate; deamino-histidine; dihydrourocanate; dihydrourocanic acid",
            "KEGG: C20522",
            "MetaCyc: CPD-15171"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 28.31,
        "deltagerr": 0.93,
        "formula": "C6H7N2O2",
        "id": "cpd31165",
        "inchikey": "ZCKYOWGFRHAZIQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.0586,
        "name": "Dihydrourocanate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.12;1:9:4.03",
        "pkb": "1:2:6.58",
        "smiles": "O=C([O-])CCc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Geranylgeranylindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-Indole, 3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-; 3-(Geranylgeranyl)indole; 3-(geranylgeranyl)indole; 3-Geranylgeranylindole; 3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1H-indole; 3-geranylgeranylindole",
            "KEGG: C20525",
            "MetaCyc: CPD-16736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 533.61,
        "deltagerr": 2.53,
        "formula": "C28H39N",
        "id": "cpd31166",
        "inchikey": "NABXYEMKOPGTET-XKFYHEJLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.3083,
        "name": "3-Geranylgeranylindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.12",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10,11-Epoxy-3-geranylgeranylindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,11-Epoxy-3-geranylgeranylindole; 10,11-epoxy-3-geranylgeranylindole",
            "KEGG: C20526",
            "MetaCyc: CPD-16737"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 490.92,
        "deltagerr": 2.45,
        "formula": "C28H39NO",
        "id": "cpd31167",
        "inchikey": "QYURLADRFYOWFT-FAHBDJPOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.3032,
        "name": "10,11-Epoxy-3-geranylgeranylindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.12",
        "pkb": "1:30:-4.22",
        "smiles": "CC(C)=CCC[C@]1(C)O[C@H]1CC/C(C)=C/CC/C(C)=C/Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Emindole SB",
        "abstract_compound": null,
        "aliases": [
            "Name: Emindole SB; emindole-SB",
            "KEGG: C20527",
            "MetaCyc: CPD-16738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.21,
        "deltagerr": 6.84,
        "formula": "C28H39NO",
        "id": "cpd31168",
        "inchikey": "XOLHQUYGSUGTQA-DFGZTGKASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.3032,
        "name": "Emindole SB",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.86;1:21:19.90",
        "pkb": "1:21:-0.66",
        "smiles": "CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terpendole B",
        "abstract_compound": null,
        "aliases": [
            "Name: Terpendole B",
            "KEGG: C20528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H35NO3",
        "id": "cpd31169",
        "inchikey": "ZUYOYPXENZYYBN-SDVLGWPOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.2617,
        "name": "Terpendole B",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.86;1:28:14.32",
        "pkb": "1:21:-3.93;1:28:-3.10;1:31:-4.58",
        "smiles": "CC(C)(O)[C@@H]1C[C@H]2O[C@@]23[C@H](CC[C@@]2(C)[C@H]3CC[C@H]3Cc4c([nH]c5ccccc45)[C@@]32C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14,15-Epoxyemindole SB",
        "abstract_compound": null,
        "aliases": [
            "Name: 14,15-Epoxyemindole SB; 14,15-epoxyemindole-SB",
            "KEGG: C20529",
            "MetaCyc: CPD-16740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.52,
        "deltagerr": 7.11,
        "formula": "C28H39NO2",
        "id": "cpd31170",
        "inchikey": "MGMVWCQTEHKAMT-LGMOUBFGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.2981,
        "name": "14,15-Epoxyemindole SB",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.86;1:31:19.83",
        "pkb": "1:30:-4.22;1:31:-0.68",
        "smiles": "CC1(C)O[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paspaline",
        "abstract_compound": null,
        "aliases": [
            "Name: Paspaline; paspaline",
            "KEGG: C20530",
            "MetaCyc: CPD-16741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 4.89,
        "deltagerr": 9.88,
        "formula": "C28H39NO2",
        "id": "cpd31171",
        "inchikey": "WLAIEIMDXUAGPY-HSECPPETSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.2981,
        "name": "Paspaline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.86;1:28:14.32",
        "pkb": "1:21:-4.19;1:28:-3.09",
        "smiles": "CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-Desoxypaxilline",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-Deoxypaxilline; 13-Desoxypaxilline; 13-desoxypaxilline",
            "KEGG: C20531",
            "MetaCyc: CPD-16743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.42,
        "deltagerr": 7.38,
        "formula": "C27H33NO3",
        "id": "cpd31172",
        "inchikey": "GYSZYWSJZCKCBD-LXGUAGHKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.246,
        "name": "13-Desoxypaxilline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.83;1:14:18.10;1:29:14.13",
        "pkb": "1:21:-4.27;1:28:-6.72;1:29:-3.18",
        "smiles": "CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20,21-Diprenylterpendole I",
        "abstract_compound": null,
        "aliases": [
            "Name: 20,21-Diprenylterpendole I",
            "KEGG: C20532"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H51NO5",
        "id": "cpd31173",
        "inchikey": "HLCKUKPXCBHDAV-HNOCWHLJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.3767,
        "name": "20,21-Diprenylterpendole I",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.78;1:28:14.39;1:32:12.77;1:33:13.37",
        "pkb": "1:21:-3.95;1:28:-3.13;1:31:-4.61;1:32:-3.66;1:33:-3.60",
        "smiles": "CC(C)=CCc1ccc2[nH]c3c(c2c1CC=C(C)C)C[C@@H]1CC[C@@]2(O)[C@@]45O[C@@H]4[C@H](O)[C@@H](C(C)(C)O)O[C@H]5CC[C@]2(C)[C@@]31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lolitrem K",
        "abstract_compound": null,
        "aliases": [
            "Name: Lolitrem K",
            "KEGG: C20533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H47NO6",
        "id": "cpd31174",
        "inchikey": "WKUCFTWHKWDORS-UQJAYCGQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.3403,
        "name": "Lolitrem K",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.89;1:28:12.80;1:29:13.41;1:32:15.59",
        "pkb": "1:21:-4.26;1:27:-4.76;1:28:-3.65;1:29:-3.60;1:34:-7.60;1:36:-3.77",
        "smiles": "C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccc7c(c6c5C[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@@H]1O)C[C@@H]1[C@@H](C7=O)C(C)(C)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-Demethyl-11,12-dehydropaspaline",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-Demethyl-11,12-dehydropaspaline",
            "KEGG: C20534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.41,
        "deltagerr": 7.41,
        "formula": "C27H35NO2",
        "id": "cpd31175",
        "inchikey": "FDYCJJJTQUSEOV-HEPDKZGESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.2668,
        "name": "12-Demethyl-11,12-dehydropaspaline",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.86;1:28:14.31",
        "pkb": "1:21:-4.22;1:28:-3.10",
        "smiles": "CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-PC-M6",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-10-Hydroxy-12-demethyl-11,12-dehydropaspaline; beta-10-hydroxy-12-demethyl-11,12-dehydropaspaline; beta-PC-M6",
            "KEGG: C20535",
            "MetaCyc: CPD-16742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.43,
        "deltagerr": 7.38,
        "formula": "C27H35NO3",
        "id": "cpd31176",
        "inchikey": "FROHWGGMFSFTTA-PEYQONPESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.2617,
        "name": "beta-PC-M6",
        "notes": [
            "GC"
        ],
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        "abbreviation": "Aflatrem",
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            "MetaCyc: CPD-16963"
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        "abbreviation": "alpha-PC-M6",
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            "KEGG: C20558",
            "MetaCyc: CPD-16751"
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            "MetaCyc: CPD-16745"
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        "abbreviation": "Brevianamide F",
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            "Name: Brevianamide F; Cyclo(L-Trp-L-Pro); brevianamide F; cyclo-L-Trp-L-Pro; cyclo-L-proline-L-pryptophan; cyclo-L-pryptophan-L-proline",
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            "MetaCyc: CPD-15265"
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        "abbreviation": "Fumitremorgin A",
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            "MetaCyc: CPD-15261"
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        "abbreviation": "Cyclic di-3',5'-adenylate",
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        ],
        "pka": "1:21:1.17;1:43:1.53",
        "pkb": "1:4:-7.15;1:7:-0.77;1:12:5.22;1:26:-7.76;1:29:-2.33;1:34:4.62",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@@H]3[C@@H](COP(=O)([O-])O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: Araf-beta-(1->2)-Araf disaccharide; beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranose; beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranose; beta-L-arabinose disaccharide",
            "KEGG: C20568",
            "MetaCyc: CPD-15094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.63,
        "deltagerr": 0.67,
        "formula": "C10H18O9",
        "id": "cpd31195",
        "inchikey": "YKHKYDDELRYDNQ-WGLSOIFHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.0951,
        "name": "beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.28;1:8:13.07;1:9:15.04;1:15:12.26;1:18:13.84;1:19:14.50",
        "pkb": "1:4:-4.09;1:7:-4.40;1:8:-3.69;1:9:-2.98;1:13:-4.69;1:15:-3.95;1:18:-3.68;1:19:-2.98",
        "smiles": "OC[C@@H]1O[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-1,5-L-Arabinotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-1,5-L-Arabinotetraose",
            "KEGG: C20572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.5,
        "deltagerr": 1.48,
        "formula": "C20H34O17",
        "id": "cpd31196",
        "inchikey": "SSTRHYGKXBFFON-KDVZLBJDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.1796,
        "name": "alpha-1,5-L-Arabinotetraose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.87;1:8:14.06;1:15:13.06;1:16:14.56;1:17:11.19;1:25:12.27;1:26:13.62;1:34:12.63",
        "pkb": "1:7:-3.95;1:8:-3.68;1:15:-3.94;1:16:-3.68;1:17:-4.39;1:25:-3.95;1:26:-3.68;1:34:-3.95",
        "smiles": "OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldotetraouronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldotetraouronic acid",
            "KEGG: C20573"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -273.99,
        "deltagerr": 1.63,
        "formula": "C22H35O19",
        "id": "cpd31197",
        "inchikey": "DWUMRQPTCMDVJD-NREUCUKASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 604.1851,
        "name": "Aldotetraouronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.02;1:16:13.42;1:19:11.24;1:23:12.95;1:29:12.48;1:34:14.05;1:36:19.98;1:39:3.26",
        "pkb": "1:6:-3.95;1:16:-3.94;1:19:-4.39;1:23:-3.68;1:29:-3.95;1:34:-3.69",
        "smiles": "CO[C@@H]1[C@@H](C(=O)[O-])O[C@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kunzeaol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2E,6E,10R)-3,7-Dimethyl-10-isopropylcyclodeca-2,6-dienol; 6beta-Hydroxygermacra-1(10),4-diene; 6beta-hydroxygermacra-1(10),4-diene; Kunzeaol; kunzeaol",
            "KEGG: C20576",
            "MetaCyc: CPD-15241"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.25,
        "deltagerr": 2.28,
        "formula": "C15H26O",
        "id": "cpd31198",
        "inchikey": "PXMCURAOQSNMOZ-MDKMTUDGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.1984,
        "name": "Kunzeaol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:19.32",
        "pkb": "1:16:-0.91",
        "smiles": "C/C1=C\\[C@H](O)[C@@H](C(C)C)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Tuliposide A",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-(4-Hydroxy-2-methylenebutanoyl)-D-glucose; 6-O-(4-hydroxy-2-methylenebutanoyl)-D-glucose; 6-Tuliposide A; 6-tuliposide A",
            "KEGG: C20577",
            "MetaCyc: CPD-15227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.45,
        "deltagerr": 0.66,
        "formula": "C11H18O8",
        "id": "cpd31199",
        "inchikey": "NABVFHUVYXEKSQ-OGADHKOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.1002,
        "name": "6-Tuliposide A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:11.30;1:7:13.61;1:10:14.86;1:11:12.69;1:17:15.95",
        "pkb": "1:2:-4.39;1:4:-4.39;1:7:-3.94;1:10:-3.68;1:11:-3.65;1:17:-2.40;1:18:-6.86",
        "smiles": "C=C(CCO)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tulipalin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylenebutanolactone; Tulipalin A; tulipalin A",
            "KEGG: C20578",
            "MetaCyc: CPD-15228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.01,
        "deltagerr": 1.23,
        "formula": "C5H6O2",
        "id": "cpd31200",
        "inchikey": "GSLDEZOOOSBFGP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0368,
        "name": "Tulipalin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.85",
        "smiles": "C=C1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclopeptine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione; Cyclopeptine",
            "KEGG: C20579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.6,
        "deltagerr": 2.2,
        "formula": "C17H16N2O2",
        "id": "cpd31201",
        "inchikey": "KSQNKZMAMGACTL-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.1212,
        "name": "Cyclopeptine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:12.41",
        "pkb": "1:12:-1.79;1:13:-7.12",
        "smiles": "CN1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[tRNA(Ile2)]-2-agmatinylcytidine34",
        "abstract_compound": null,
        "aliases": [
            "Name: [tRNA(Ile2)]-2-agmatinylcytidine34",
            "KEGG: C20580"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H40N7O19P3R2",
        "id": "cpd31202",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[tRNA(Ile2)]-2-agmatinylcytidine34",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lolicine A",
        "abstract_compound": null,
        "aliases": [
            "Name: Lolicine A",
            "KEGG: C20584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.4,
        "deltagerr": 10.76,
        "formula": "C38H53NO5",
        "id": "cpd31203",
        "inchikey": "LUBQWHCYCGWUJS-GARPVJMRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.3924,
        "name": "Lolicine A",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.89;1:28:14.10;1:33:15.64;1:43:14.70",
        "pkb": "1:21:-3.90;1:28:-3.10;1:35:-7.60;1:37:-4.50;1:43:-3.00",
        "smiles": "CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccc6c(c45)C[C@@H]4[C@@H](C6=O)C(C)(C)OC4(C)C)[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Lolicine B",
        "abstract_compound": null,
        "aliases": [
            "Name: Lolicine B",
            "KEGG: C20585"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.15,
        "deltagerr": 10.75,
        "formula": "C38H51NO6",
        "id": "cpd31204",
        "inchikey": "PEJCOIYIVMELDV-GARPVJMRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.3716,
        "name": "Lolicine B",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.89;1:28:14.03;1:33:15.63;1:44:14.62",
        "pkb": "1:21:-3.90;1:28:-3.10;1:35:-7.75;1:37:-4.50;1:44:-3.08;1:45:-7.07",
        "smiles": "CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccc6c(c45)C[C@@H]4[C@@H](C6=O)C(C)(C)OC4(C)C)[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Terpendole G",
        "abstract_compound": null,
        "aliases": [
            "Name: Terpendole G; terpendole G",
            "KEGG: C20586",
            "MetaCyc: CPD-17194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.7,
        "deltagerr": 9.85,
        "formula": "C28H37NO4",
        "id": "cpd31205",
        "inchikey": "BKWWGNDKMSPYIS-KYYKPQATSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.2723,
        "name": "Terpendole G",
        "notes": [
            "GC"
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        "pka": "1:7:16.86;1:28:14.04;1:31:14.65",
        "pkb": "1:21:-4.19;1:28:-3.10;1:31:-3.08;1:33:-7.23",
        "smiles": "CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Paspaline B",
        "abstract_compound": null,
        "aliases": [
            "Name: Paspaline B",
            "KEGG: C20587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.86,
        "deltagerr": 9.88,
        "formula": "C28H37NO3",
        "id": "cpd31206",
        "inchikey": "AYNSNFZADBZRGD-QEXKWOBCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.2773,
        "name": "Paspaline B",
        "notes": [
            "GC"
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        "pka": "1:7:16.86;1:28:14.32",
        "pkb": "1:21:-4.19;1:28:-3.09;1:32:-7.18",
        "smiles": "CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Tetrabromophenol blue",
        "abstract_compound": null,
        "aliases": [
            "Name: Tetrabromophenol blue",
            "KEGG: C20588"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H5Br8O5S",
        "id": "cpd31207",
        "inchikey": "QPMIVFWZGPTDPN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 977.3403,
        "name": "Tetrabromophenol blue",
        "notes": [
            "GC"
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        "pka": "1:28:7.01;1:31:6.41",
        "pkb": "1:28:-7.40;1:31:-7.40",
        "smiles": "O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Phospho-D-glucosaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-2-deoxy-D-gluconate 6-phosphate; 2-amino-2-deoxy-D-gluconic acid 6-phosphate; 6-Phospho-D-glucosaminate; D-Glucosaminate-6-phosphate; D-glucosaminate 6-phosphate; D-glucosaminic acid 6-phosphate",
            "KEGG: C20589",
            "MetaCyc: CPD-15586"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -319.87,
        "deltagerr": 0.41,
        "formula": "C6H12NO9P",
        "id": "cpd31208",
        "inchikey": "JZTCDGMXXSOZRP-TXICZTDVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0406,
        "name": "6-Phospho-D-glucosaminate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.04;1:9:12.84;1:10:13.93;1:12:6.60;1:15:1.29;1:16:2.01",
        "pkb": "1:8:-3.54;1:9:-3.63;1:10:-3.55;1:11:8.32",
        "smiles": "[NH3+][C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Ergocryptine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Ergocryptine",
            "KEGG: C20590"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H42N5O5",
        "id": "cpd31209",
        "inchikey": "YYWXOXLDOMRDHW-SDMXVIBFSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.3108,
        "name": "beta-Ergocryptine",
        "notes": [
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        "pka": "1:5:19.51;1:14:11.71;1:33:17.02;1:39:9.70",
        "pkb": "1:4:-7.11;1:15:-3.35;1:18:-2.36;1:22:7.78;1:39:-5.12",
        "smiles": "CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fusaproliferin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Fusaproliferin; Fusaproliferin",
            "KEGG: C20591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H40O5",
        "id": "cpd31210",
        "inchikey": "VRGWBRLULZUWAJ-UEWDWXLZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.2876,
        "name": "Fusaproliferin",
        "notes": [
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            "EQ"
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        "pka": "1:23:9.13;1:28:18.36",
        "pkb": "1:22:-6.68;1:23:-3.74;1:28:-1.33;1:31:-7.37",
        "smiles": "CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(\\C)CC/C=C(\\C)CC[C@H](O)/C(C)=C/C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Moniliformin",
        "abstract_compound": null,
        "aliases": [
            "Name: Moniliformin",
            "KEGG: C20592"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -73.48,
        "deltagerr": 1.3,
        "formula": "C4HO3",
        "id": "cpd31211",
        "inchikey": "KGPQKNJSZNXOPV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.0004,
        "name": "Moniliformin",
        "notes": [
            "GC",
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        ],
        "pka": "1:7:2.12",
        "pkb": "1:7:-6.80",
        "smiles": "O=c1cc([O-])c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Paxitriol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10beta-Hydroxypaxilline; beta-Paxitriol; beta-paxitriol",
            "KEGG: C20593",
            "MetaCyc: CPD-16753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.42,
        "deltagerr": 9.87,
        "formula": "C27H35NO4",
        "id": "cpd31212",
        "inchikey": "KIGDQFBCIVWTLT-ICMCZUSISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.2566,
        "name": "beta-Paxitriol",
        "notes": [
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        "abbreviation": "Janthitrem B",
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            "KEGG: C20600"
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        "abbreviation": "L-Enduracididine",
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        "aliases": [
            "Name: L-Enduracididine; L-enduracididine",
            "KEGG: C20602",
            "MetaCyc: CPD-15411"
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        "smiles": "[NH2+]=C1NC[C@@H](C[C@H]([NH3+])C(=O)[O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-Hydroxy-L-enduracididine",
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        "aliases": [
            "Name: (3S)-3-Hydroxy-L-enduracididine; (3S)-3-hydroxy-L-enduracididine; beta-hydroxyenduracididine",
            "KEGG: C20603",
            "MetaCyc: CPD-15412"
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        "name": "(3S)-3-Hydroxy-L-enduracididine",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Fumitremorgin C",
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            "Name: Fumitremorgin C; fumitremorgin C",
            "KEGG: C20604",
            "MetaCyc: CPD-15266"
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        "mass": 379.1896,
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        "source": "Primary Database"
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    {
        "abbreviation": "12alpha,13alpha-Dihydroxyfumitremorgin C",
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        "aliases": [
            "Name: 12,13-Dihydroxyfumitremorgin C; 12alpha,13alpha-Dihydroxyfumitremorgin C; 12alpha,13alpha-dihydroxyfumitremorgin C; lanosulin",
            "KEGG: C20605",
            "MetaCyc: CPD-15268"
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        "mass": 411.1794,
        "name": "12alpha,13alpha-Dihydroxyfumitremorgin C",
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    {
        "abbreviation": "Tryprostatin A",
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        "aliases": [
            "Name: Tryprostatin A; tryprostatin A",
            "KEGG: C20607",
            "MetaCyc: CPD-15262"
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        "mass": 381.2052,
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        "source": "Primary Database"
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    {
        "abbreviation": "(S)-2-Chloropropanoate",
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            "Name: (S)-2-Chloropropanoate; (S)-2-Chloropropanoic acid; (S)-2-chloropropanoate",
            "KEGG: C20608",
            "MetaCyc: CPD-15409"
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        "name": "(S)-2-Chloropropanoate",
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        "pka": "1:4:3.42",
        "pkb": "",
        "smiles": "C[C@H](Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Chloroacrylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Chloroacrylate; 2-Chloroacrylic acid; 2-chloroacrylate",
            "KEGG: C20609",
            "MetaCyc: CPD-15408"
        ],
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        "pkb": "",
        "smiles": "C=C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldono-1,5-lactone",
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            "KEGG: C20616"
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        "mass": 10000000.0,
        "name": "Aldono-1,5-lactone",
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        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
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        "aliases": [
            "Name: beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
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            "MetaCyc: CPD-15428"
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        "name": "beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
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    },
    {
        "abbreviation": "beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
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            "Name: beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
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        "mass": 1291.764,
        "name": "beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
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        "pka": "1:24:3.17;1:28:1.73;1:37:14.40;1:39:11.92;1:40:14.98;1:51:13.55;1:52:13.04;1:53:12.45",
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        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20619"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 6.81,
        "formula": "C69H113NO17P2",
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        "inchikey": "WZXSCLOEBAZOTJ-RDRPKIEGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1291.764,
        "name": "beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:38:12.96;1:39:11.90;1:51:13.46;1:52:14.43;1:53:12.42;1:54:15.03",
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        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-PP-lipid; GalNAc-pyrophosphorylundecaprenol; N-Acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,octacis-undecaprenol; N-Acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol; N-acetyl-D-galactosaminyldiphospho-undecaprenol; N-acetyl-D-galactosaminyldiphosphoundecaprenol; N-acetyl-alpha-D-galactosaminyldiphospho-ditrans,octacis-undecaprenol; N-acetyl-galactosaminyl-pyrophosphorylundecaprenol; ditrans,polycis-undecaprenyl-N-acetyl-D-glalactosaminyl diphosphate; prenyl-P-P-GalNAc; undecaprenyl diphospho N-acetyl-galactosamine; undecaprenyl-N-acetyl-D-galactosaminyl-pyrophosphate; undecaprenyl-N-acetyl-alpha-D-galactosaminyl-pyrophosphate",
            "KEGG: C20620",
            "MetaCyc: CPD-15430"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 678.28,
        "deltagerr": 6.66,
        "formula": "C63H103NO12P2",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1129.7112,
        "name": "N-Acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:37:14.20;1:38:13.00;1:39:12.24;1:40:14.87",
        "pkb": "1:31:-4.54;1:37:-3.52;1:38:-3.63;1:40:-2.98;1:42:-1.57",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyldiphospho-ditrans,octacis-undecaprenol; alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20621",
            "MetaCyc: CPD-15431"
        ],
        "charge": -2,
        "comprised_of": null,
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        "id": "cpd31233",
        "inchikey": "SGCLPRBYAHBRPD-QOZJJACASA-L",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1332.7906,
        "name": "alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:38:12.86;1:39:11.93;1:40:14.87;1:51:13.34;1:52:14.24;1:53:12.39",
        "pkb": "1:38:-3.64;1:40:-2.98;1:51:-3.63;1:52:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol; beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyldiphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20622",
            "MetaCyc: CPD-15432"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 590.72,
        "deltagerr": 7.16,
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        "id": "cpd31234",
        "inchikey": "DTHGKYAZBNWFMJ-RIJYEUHMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1494.8434,
        "name": "beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:38:14.75;1:39:11.72;1:53:12.16;1:65:13.49;1:66:13.00;1:67:12.54",
        "pkb": "1:38:-3.64;1:65:-3.65;1:66:-3.68;1:67:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Caldariellaquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: Caldariellaquinol; caldariellaquinol",
            "KEGG: C20623",
            "MetaCyc: CPD-15301"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.91,
        "formula": "C39H68O2S2",
        "id": "cpd31235",
        "inchikey": "UVCQOKDZGIAHDG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.4661,
        "name": "Caldariellaquinol",
        "notes": [
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        ],
        "pka": "1:42:9.78;1:43:8.36",
        "pkb": "1:42:-5.95;1:43:-5.94",
        "smiles": "CSc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2sccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol; alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyldiphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20625",
            "MetaCyc: CPD-15433"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 7.43,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1640.9013,
        "name": "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
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            "EQU"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:39:11.69;1:53:12.12;1:65:14.35;1:66:12.95;1:75:12.49;1:78:13.76",
        "pkb": "1:65:-3.65;1:66:-3.69;1:75:-3.95;1:78:-3.68",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Gal-(1->3)-(alpha-L-Fuc-(1->2))-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Gal-(1->3)-(alpha-L-Fuc-(1->2))-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20626"
        ],
        "charge": -2,
        "comprised_of": null,
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1802.9541,
        "name": "alpha-D-Gal-(1->3)-(alpha-L-Fuc-(1->2))-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.17;1:28:1.73;1:39:12.02;1:53:11.60;1:69:12.36;1:79:13.65;1:86:12.76;1:89:14.22",
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        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-2,3-bis-(O-phytanyl)-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-2,3-bis-(O-phytanyl)-sn-glycerol",
            "KEGG: C20627"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 3.52,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1037.681,
        "name": "CDP-2,3-bis-(O-phytanyl)-sn-glycerol",
        "notes": [
            "GC"
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        "pka": "1:52:12.56;1:54:14.03;1:58:1.82;1:61:3.20",
        "pkb": "1:4:-4.37;1:7:-3.81;1:48:-4.97;1:52:-3.79;1:54:-3.66;1:66:4.34",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Bis-(O-phytanyl)-sn-glycero-1-phospho-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Bis-(O-phytanyl)-sn-glycero-1-phospho-L-serine",
            "KEGG: C20628"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -314.95,
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        "formula": "C46H93NO8P",
        "id": "cpd31239",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 819.6717,
        "name": "2,3-Bis-(O-phytanyl)-sn-glycero-1-phospho-L-serine",
        "notes": [
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        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OCCC(C)CCCC(C)CCCC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Demethylnovobiocic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Demethylnovobiocic acid; 8-demethylnovobiocic acid",
            "KEGG: C20629",
            "MetaCyc: CPD-15416"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -109.78,
        "deltagerr": 2.63,
        "formula": "C21H18NO6",
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        "linked_compound": null,
        "mass": 381.1212,
        "name": "8-Demethylnovobiocic acid",
        "notes": [
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        "pka": "1:10:8.42;1:15:14.65;1:25:5.49;1:27:7.77",
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        "smiles": "CC(C)=CCc1cc(C(=O)Nc2c([O-])c3ccc(O)cc3oc2=O)ccc1O",
        "source": "Primary Database"
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    {
        "abbreviation": "Fumitremorgin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Fumitremorgin B; fumitremorgin B",
            "KEGG: C20630",
            "MetaCyc: CPD-15260"
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        "charge": 0,
        "comprised_of": null,
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        "mass": 479.242,
        "name": "Fumitremorgin B",
        "notes": [
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        "pka": "1:8:19.80;1:23:10.13;1:26:13.54",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S)-3-Hydroxyasparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S)-3-Hydroxyasparagine; (3S)-3-hydroxy-L-asparagine",
            "KEGG: C20631",
            "MetaCyc: CPD-15117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.09,
        "deltagerr": 0.67,
        "formula": "C4H8N2O4",
        "id": "cpd31242",
        "inchikey": "VQTLPSCRBFYDNX-LWMBPPNESA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.0484,
        "name": "(2S,3S)-3-Hydroxyasparagine",
        "notes": [
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            "EQU"
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        "pka": "1:4:16.08;1:7:1.76;1:9:12.63",
        "pkb": "1:5:-8.14;1:9:-3.96;1:10:7.89",
        "smiles": "NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl gibberellin A9",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl gibberellin A9",
            "KEGG: C20632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd31243",
        "inchikey": "GKRMJALKMNRHGF-OKBBACTKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.1831,
        "name": "Methyl gibberellin A9",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-6.80;1:22:-7.41",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Methyl gibberellin A4",
        "abstract_compound": null,
        "aliases": [
            "Name: Methyl gibberellin A4",
            "KEGG: C20633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O5",
        "id": "cpd31244",
        "inchikey": "XBDTWBSMNXMGIJ-CPSMVOCUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.178,
        "name": "Methyl gibberellin A4",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.44",
        "pkb": "1:12:-6.81;1:22:-7.42;1:24:-3.04",
        "smiles": "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Methyl anthranilate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-Methyl anthranilate; O-methyl anthranilate",
            "KEGG: C20634",
            "MetaCyc: CPD-15315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.89,
        "deltagerr": 0.83,
        "formula": "C8H9NO2",
        "id": "cpd31245",
        "inchikey": "VAMXMNNIEUEQDV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.0633,
        "name": "O-Methyl anthranilate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:19.40",
        "pkb": "1:7:2.12;1:9:-8.25",
        "smiles": "COC(=O)c1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deoxybrevianamide E",
        "abstract_compound": null,
        "aliases": [
            "Name: Deoxybrevianamide E; deoxybrevianamide E",
            "KEGG: C20636",
            "MetaCyc: CPD-15273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 265.68,
        "deltagerr": 2.57,
        "formula": "C21H25N3O2",
        "id": "cpd31246",
        "inchikey": "KUGNSEAHJVSMAJ-IRXDYDNUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.1947,
        "name": "Deoxybrevianamide E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.25;1:2:11.51;1:14:15.49",
        "pkb": "1:20:-5.94;1:21:-4.04",
        "smiles": "C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate",
            "KEGG: C20637"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -167.25,
        "deltagerr": 2.86,
        "formula": "C16H10N2O7",
        "id": "cpd31247",
        "inchikey": "APLLJBJPUGBNAO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.0645,
        "name": "5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.97;1:16:5.58;1:17:7.95;1:18:16.16;1:24:3.33",
        "pkb": "1:14:-7.20;1:15:-8.66;1:16:-6.99;1:17:-7.25",
        "smiles": "Cc1c(C(=O)[O-])c[nH]c1C(=O)Nc1c([O-])c2ccc(O)cc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Ureido-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-Amino-3-(carbamoylamino)oxypropanoic acid; (2S)-2-Amino-3-[(carbamoylamino)oxy]propanoate; O-(carbamoylamino)-L-serine; O-Ureido-L-serine; O-ureido-L-serine",
            "KEGG: C20639",
            "MetaCyc: CPD-15321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.71,
        "deltagerr": 0.97,
        "formula": "C4H9N3O4",
        "id": "cpd31248",
        "inchikey": "ZFLDWYJOQSXISF-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0593,
        "name": "O-Ureido-L-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:1.82;1:8:11.73",
        "pkb": "1:4:8.36;1:5:-5.21;1:11:-9.75",
        "smiles": "NC(=O)NOC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cyclic GMP-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-cyclic GMP-AMP; Cyclic GMP-AMP; Cyclic Gp(2'-5')Ap(3'-5'); c-GMP-AMP; cGAMP(2'-5'); cyclic 3',5'-AMP-GMP; cyclic GMP-AMP; cyclic Gp(2'-5')Ap(3'-5'); cyclic-bis(3'->5')-AMP-GMP; cyclo[(3'->5')-guanylyl-(2'->5')-adenylyl]",
            "KEGG: C20640",
            "MetaCyc: CPD-15224"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H22N10O13P2",
        "id": "cpd31249",
        "inchikey": "XRILCFTWUCUKJR-INFSMZHSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 674.1,
        "name": "Cyclic GMP-AMP",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.16;1:18:1.52;1:35:12.45;1:40:1.15;1:44:13.14",
        "pkb": "1:23:-7.46;1:26:-1.05;1:31:4.92;1:35:-3.87;1:44:-3.69",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@@H]4[C@@H](COP(=O)([O-])O[C@@H]2[C@@H]3O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Threonylcarbamoyladenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-threonylcarbamoyl)adenylate; L-Threonylcarbamoyl-AMP; L-Threonylcarbamoyladenylate; TC-AMP",
            "KEGG: C20641",
            "MetaCyc: CPD-15435"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -409.04,
        "deltagerr": 3.15,
        "formula": "C15H19N6O11P",
        "id": "cpd31250",
        "inchikey": "GHLUPQUHEIJRCU-DWVDDHQFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.1006,
        "name": "L-Threonylcarbamoyladenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.45;1:23:0.69;1:25:13.15;1:29:2.38",
        "pkb": "1:6:-7.46;1:9:-1.06;1:14:-3.85;1:15:4.93",
        "smiles": "C[C@@H](O)[C@H](NC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-Archaetidyl-1D-myo-inositol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-Archaetidyl-1D-myo-inositol 3-phosphate; 1-Saturated archaetidyl-1D-myo-inositol 3-phosphate; Archaetidylinositol phosphate",
            "KEGG: C20642"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -623.26,
        "deltagerr": 3.22,
        "formula": "C49H97O14P2",
        "id": "cpd31251",
        "inchikey": "ZEUIOZPPYUDCRR-RSLURMCMSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 974.6588,
        "name": "1-Archaetidyl-1D-myo-inositol 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:49:6.19;1:57:14.89;1:59:12.46;1:60:13.10;1:61:13.75;1:63:1.08;1:65:1.92",
        "pkb": "1:7:-4.14;1:57:-3.65;1:59:-3.69;1:60:-3.67;1:61:-3.67",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Amino-4,5-dihydroxy-6-one-heptanoic acid-7-phosphate; 2-Amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoate; 2-Amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid",
            "KEGG: C20644"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -436.27,
        "deltagerr": 0.64,
        "formula": "C7H12NO9P",
        "id": "cpd31252",
        "inchikey": "OABFYXXSGQYCAM-ZNRXLLLOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.0406,
        "name": "2-Amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:1.88;1:8:16.55;1:12:14.82;1:13:12.36;1:16:1.04;1:17:6.36",
        "pkb": "1:11:8.81;1:12:-3.26;1:13:-3.95",
        "smiles": "[NH3+][C@@H](CC(O)C(O)C(=O)COP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-2-Oxo-3-phenylbutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-2-Oxo-3-phenylbutanoate; (3S)-2-oxo-3-phenylbutanoate; (3S)-3-methyl-2-oxo-3-phenylpropanoate; (3S)-beta-Methylphenylpyruvate; (3S)-beta-methyl-phenylpyruvate",
            "KEGG: C20646",
            "MetaCyc: CPD-15344"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.67,
        "deltagerr": 0.69,
        "formula": "C10H9O3",
        "id": "cpd31253",
        "inchikey": "AXLLOSUYAVXOIN-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.063,
        "name": "(3S)-2-Oxo-3-phenylbutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.79;1:10:3.42",
        "pkb": "1:11:-9.83",
        "smiles": "C[C@H](C(=O)C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-[(3S)-(3-Amino-3-carboxypropyl)]wyosine in tRNA(Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-[(3S)-(3-Amino-3-carboxypropyl)]wyosine in tRNA(Phe)",
            "KEGG: C20649"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H38N6O22P3R2",
        "id": "cpd31254",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "7-[(3S)-(3-Amino-3-carboxypropyl)]wyosine in tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Ureido-D-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid; (2R)-2-Amino-3-[(carbamoylamino)oxy]propanoate; O-(carbamoylamino)-D-serine; O-Ureido-D-serine; O-ureido-D-serine",
            "KEGG: C20651",
            "MetaCyc: CPD-15320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.71,
        "deltagerr": 0.97,
        "formula": "C4H9N3O4",
        "id": "cpd31255",
        "inchikey": "ZFLDWYJOQSXISF-UWTATZPHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.0593,
        "name": "O-Ureido-D-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.82;1:7:11.73",
        "pkb": "1:4:-5.21;1:10:-9.75;1:11:8.36",
        "smiles": "NC(=O)NOC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-[(3S)-3-Amino-3-carboxypropyl]-4-demethylwyosine in tRNA(Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-[(3S)-3-Amino-3-carboxypropyl]-4-demethylwyosine in tRNA(Phe)",
            "KEGG: C20652"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H35N6O22P3R2",
        "id": "cpd31256",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "7-[(3S)-3-Amino-3-carboxypropyl]-4-demethylwyosine in tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Benzylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Benzylmalate; 2-Benzylmalic acid",
            "KEGG: C20653"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -66.55,
        "deltagerr": 0.66,
        "formula": "C11H10O5",
        "id": "cpd31257",
        "inchikey": "ZNAJIKYTBCGAQQ-LLVKDONJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0685,
        "name": "2-Benzylmalic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.56;1:15:3.65;1:16:13.81",
        "pkb": "1:16:-4.11",
        "smiles": "O=C([O-])C[C@](O)(Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Benzylmalic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-benzyl-3-hydroxybutanedioate; 3-Benzylmalate; 3-Benzylmalic acid; 3-benzylmalate; 3-benzylmalic acid",
            "KEGG: C20654",
            "MetaCyc: CPD-15324"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -64.99,
        "deltagerr": 0.66,
        "formula": "C11H10O5",
        "id": "cpd31258",
        "inchikey": "SDRCJDXJFGYTRZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.0685,
        "name": "3-Benzylmalic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.71;1:15:5.51;1:16:14.04",
        "pkb": "1:16:-4.02",
        "smiles": "O=C([O-])C(O)C(Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Aldopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: Aldopyranose",
            "KEGG: C20655"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31259",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Aldopyranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Acetyl-ADP-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2''-O-acetyl-ADP-ribose; AADPR; O-Acetyl-ADP-ribose",
            "KEGG: C20658",
            "MetaCyc: CPD-14762"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -396.09,
        "deltagerr": 1.01,
        "formula": "C17H23N5O15P2",
        "id": "cpd31260",
        "inchikey": "BFNOPXRXIQJDHO-YDKGJHSESA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.0822,
        "name": "O-Acetyl-ADP-ribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.50;1:22:2.28;1:26:1.85;1:34:13.20;1:35:11.29",
        "pkb": "1:6:-7.46;1:9:-1.05;1:14:-3.85;1:15:4.93;1:34:-3.69;1:35:-4.41",
        "smiles": "CC(=O)O[C@H]1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-[(3S)-3-Amino-3-(methoxycarbonyl)propyl]wyosine in tRNA(Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-[(3S)-3-Amino-3-(methoxycarbonyl)propyl]wyosine in tRNA(Phe)",
            "KEGG: C20659"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H41N6O22P3R2",
        "id": "cpd31261",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "7-[(3S)-3-Amino-3-(methoxycarbonyl)propyl]wyosine in tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Wybutosine in tRNA(Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: Wybutosine in tRNA(Phe)",
            "KEGG: C20660"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H41N6O24P3R2",
        "id": "cpd31262",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Wybutosine in tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-(2-Hydroxy-3-amino-3-carboxypropyl)wyosine in tRNA(Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-(2-Hydroxy-3-amino-3-carboxypropyl)wyosine in tRNA(Phe)",
            "KEGG: C20661"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H37N6O23P3R2",
        "id": "cpd31263",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "7-(2-Hydroxy-3-amino-3-carboxypropyl)wyosine in tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hydroxywybutosine in tRNA(Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: Hydroxywybutosine in tRNA(Phe)",
            "KEGG: C20662"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H41N6O25P3R2",
        "id": "cpd31264",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Hydroxywybutosine in tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-Bornyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-Bornyl diphosphate; (2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl diphosphate",
            "KEGG: C20664"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -463.75,
        "deltagerr": 6.17,
        "formula": "C10H18O7P2",
        "id": "cpd31265",
        "inchikey": "VZPAJODTZAAANV-CCNFQMFXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.0684,
        "name": "(-)-Bornyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:3.21;1:17:1.77;1:18:7.42",
        "pkb": "",
        "smiles": "CC1(C)C2CCC1(C)[C@H](OP(=O)([O-])OP(=O)([O-])O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Oxo-delta-bilirubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Oxo-delta-bilirubin",
            "KEGG: C20666"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 198.56,
        "deltagerr": 4.97,
        "formula": "C33H32N4O7",
        "id": "cpd31266",
        "inchikey": "PKYGGJJSPHKEPX-SOSDAJRSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.2427,
        "name": "5-Oxo-delta-bilirubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.07;1:11:14.18;1:20:10.89;1:26:11.57;1:40:4.31;1:43:3.69",
        "pkb": "1:29:-3.31;1:34:-2.70",
        "smiles": "C=CC1=C(C)C(=O)N/C1=C\\c1[nH]c(C(=O)c2[nH]c(/C=C3\\NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)c(C=C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-Oxo-beta-bilirubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-Oxo-beta-bilirubin",
            "KEGG: C20667"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 198.55,
        "deltagerr": 4.97,
        "formula": "C33H32N4O7",
        "id": "cpd31267",
        "inchikey": "ULCYRFMKALIVKM-BIBXUMTPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.2427,
        "name": "15-Oxo-beta-bilirubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.16;1:10:15.03;1:19:11.57;1:24:10.89;1:38:4.30;1:44:3.67",
        "pkb": "1:26:-2.68;1:31:-3.28",
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(C(=O)c3[nH]c(/C=C4\\NC(=O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Dehydro-D-glucose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Dehydro-D-glucose 6-phosphate; 3-oxo-D-glucose-6-phosphate",
            "KEGG: C20668",
            "MetaCyc: 3-oxo-D-glucose-6-phosphate"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -328.87,
        "deltagerr": 0.43,
        "formula": "C6H9O9P",
        "id": "cpd31268",
        "inchikey": "XTCSSQUVVLDALS-KCLVSGOISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.0141,
        "name": "3-Dehydro-D-glucose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:1.21;1:4:6.24;1:11:12.86;1:14:11.07;1:15:12.16",
        "pkb": "1:9:-4.40;1:11:-4.00;1:14:-4.43;1:15:-4.29",
        "smiles": "O=C1[C@@H](O)C(O)O[C@H](COP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-4-acetamido-4,6-dideoxy-alpha-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-4-acetamido-4,6-dideoxy-alpha-D-mannose; GDP-4-acetamido-4-amino-4,6-dideoxy-alpha-D-mannose; GDP-N-acetyl-alpha-D-perosamine",
            "KEGG: C20672",
            "MetaCyc: CPD-15537"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -631.2,
        "deltagerr": 3.75,
        "formula": "C18H26N6O15P2",
        "id": "cpd31269",
        "inchikey": "QYYLCPNKZRMSFL-XEDXKBCUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.1088,
        "name": "GDP-4-acetamido-4,6-dideoxy-alpha-D-mannose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:12.60;1:15:10.15;1:19:13.88;1:23:3.18;1:27:1.73;1:33:12.06;1:36:14.46;1:38:13.22",
        "pkb": "1:14:-3.85;1:19:-3.67;1:33:-3.95;1:36:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Isovaleryl-L-homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Isovaleryl-L-homoserine lactone; N-isovaleryl-L-homoserine lactone",
            "KEGG: C20673",
            "MetaCyc: CPD-15570"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.4,
        "deltagerr": 1.01,
        "formula": "C9H15NO3",
        "id": "cpd31270",
        "inchikey": "DUHWGLQNCKHNBY-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.1052,
        "name": "N-Isovaleryl-L-homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.49",
        "pkb": "1:9:-7.46;1:10:-1.39",
        "smiles": "CC(C)CC(=O)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Short-chain acyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: Odd-Saturated-Fatty-Acyl-CoA; Short-chain acyl-CoA",
            "KEGG: C20675",
            "MetaCyc: Odd-Saturated-Fatty-Acyl-CoA"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O17P3RS",
        "id": "cpd31271",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Short-chain acyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.27;1:31:12.61;1:34:0.92;1:35:5.94;1:49:0.83",
        "pkb": "1:31:-3.87;1:41:-1.06;1:43:4.89;1:45:-7.46",
        "smiles": "*CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-Coumaroyl)-L-homoserine lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(4-Coumaroyl)-L-homoserine lactone; N-4-coumaroyl-L-homoserine lactone",
            "KEGG: C20677",
            "MetaCyc: CPD-15572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.37,
        "deltagerr": 1.32,
        "formula": "C13H13NO4",
        "id": "cpd31272",
        "inchikey": "CCIXZFJYFQJTGK-GQOHGMTASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.0845,
        "name": "N-(4-Coumaroyl)-L-homoserine lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.86;1:18:9.42",
        "pkb": "1:9:-7.48;1:10:-0.59;1:18:-5.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)N[C@H]1CCOC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-Deglucoprotodioscin",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-Deglucoprotodioscin",
            "KEGG: C20678"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -499.25,
        "deltagerr": 9.28,
        "formula": "C45H74O17",
        "id": "cpd31273",
        "inchikey": "HTURSHLCTQHPMM-ZGXDEBHDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 886.4926,
        "name": "26-Deglucoprotodioscin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.44;1:8:13.64;1:10:15.06;1:15:12.05;1:18:13.21;1:20:14.49;1:28:12.84;1:62:11.56",
        "pkb": "1:5:-3.95;1:8:-3.68;1:10:-3.61;1:15:-3.95;1:18:-3.68;1:20:-3.61;1:28:-3.69;1:62:-4.18",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@](O)(CC[C@@H](C)CO)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-alpha-D-fucofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-alpha-D-fucofuranose",
            "KEGG: C20682"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -440.19,
        "deltagerr": 1.39,
        "formula": "C16H24N2O15P2",
        "id": "cpd31274",
        "inchikey": "NPFKVELMLMVECN-LEBCEQFGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.0808,
        "name": "dTDP-alpha-D-fucofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.96;1:13:14.12;1:20:3.18;1:24:1.73;1:31:12.27;1:32:13.59;1:35:14.72",
        "pkb": "1:3:-4.31;1:13:-3.24;1:31:-3.96;1:32:-3.68;1:35:-3.06",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-Carbamoyladenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (O-carbamoyl)adenylate; O-Carbamoyladenylate",
            "KEGG: C20684",
            "MetaCyc: CPD-15424"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -299.41,
        "deltagerr": 3.13,
        "formula": "C11H14N6O8P",
        "id": "cpd31275",
        "inchikey": "CHSNPOFVFYPELH-KQYNXXCUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.0689,
        "name": "O-Carbamoyladenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:15.15;1:17:12.46;1:19:18.54;1:21:13.94;1:26:0.70",
        "pkb": "1:9:-7.46;1:12:-1.06;1:17:-3.85;1:18:3.94;1:19:-6.38;1:21:-3.67",
        "smiles": "NC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-(2,4-Dichlorophenoxy)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-(2,4-Dichlorophenoxy)propanoate; (R)-(2,4-dichlorophenoxy)propanoate = (R)-dichlorprop; (R)-Dichlorprop; (R)-dichlorprop",
            "KEGG: C20685",
            "MetaCyc: CPD-15728"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -33.39,
        "deltagerr": 0.93,
        "formula": "C9H7Cl2O3",
        "id": "cpd31276",
        "inchikey": "MZHCENGPTKEIGP-RXMQYKEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.9851,
        "name": "(R)-(2,4-Dichlorophenoxy)propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.95",
        "pkb": "1:13:-4.96",
        "smiles": "C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-(4-Chloro-2-methylphenoxy)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-(4-chloro-2-methylphenoxy)propanoate; (S)-2-(4-Chloro-2-methylphenoxy)propanoate; (S)-Mecoprop; (S)-mecoprop",
            "KEGG: C20686",
            "MetaCyc: CPD-15724"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 0.51,
        "deltagerr": 0.99,
        "formula": "C10H10ClO3",
        "id": "cpd31277",
        "inchikey": "WNTGYJSOUMFZEP-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.0397,
        "name": "(S)-2-(4-Chloro-2-methylphenoxy)propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.47",
        "pkb": "1:9:-4.90",
        "smiles": "Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-(2,4-Dichlorophenoxy)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-(2,4-dichlorophenoxy)propanoate; (S)-(2,4-Dichlorophenoxy)propanoate; (S)-Dichlorprop; (S)-dichlorprop",
            "KEGG: C20687",
            "MetaCyc: CPD-15726"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -33.39,
        "deltagerr": 0.93,
        "formula": "C9H7Cl2O3",
        "id": "cpd31278",
        "inchikey": "MZHCENGPTKEIGP-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.9851,
        "name": "(S)-(2,4-Dichlorophenoxy)propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:2.95",
        "pkb": "1:13:-4.96",
        "smiles": "C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-Demethylaclacinomycin T",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-Demethylaclacinomycin T; 15-demethoxyaclacinomycin T",
            "KEGG: C20689",
            "MetaCyc: CPD-15542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -255.97,
        "deltagerr": 4.49,
        "formula": "C29H33NO10",
        "id": "cpd31279",
        "inchikey": "HKQXZLWMWSFFJI-YTGURXTNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.2104,
        "name": "15-Demethylaclacinomycin T",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:8.28;1:28:7.55;1:30:2.89;1:32:14.41;1:35:13.53",
        "pkb": "1:2:-5.53;1:25:-5.65;1:28:-5.76;1:32:-3.22;1:33:-4.59;1:34:9.09;1:35:-3.41",
        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Demethylwyosine in tRNA(Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Demethylwyosine in tRNA(Phe); imG-14 in tRNA(Phe)",
            "KEGG: C20691"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H28N5O20P3R2",
        "id": "cpd31280",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "4-Demethylwyosine in tRNA(Phe)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Aminoethyl diphenylborinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-APB; 2-Aminoethyl diphenylborinate",
            "KEGG: C20698"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H17BNO",
        "id": "cpd31281",
        "inchikey": "BLZVCIGGICSWIG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.1325,
        "name": "2-Aminoethyl diphenylborinate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:-5.39;1:17:9.50",
        "smiles": "[NH3+]CCOB(c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6''-O-Carbamoylkanamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 6''-O-Carbamoylkanamycin A; 6''-O-carbamoylkanamycin A",
            "KEGG: C20699",
            "MetaCyc: CPD-15425"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": -402.14,
        "deltagerr": 4.01,
        "formula": "C19H41N5O12",
        "id": "cpd31282",
        "inchikey": "PRWQRPNQDIKFBR-NOAMYHISSA-R",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 527.2439,
        "name": "6''-O-Carbamoylkanamycin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.75;1:31:14.75;1:35:13.36;1:36:12.11",
        "pkb": "1:10:7.56;1:11:-3.78;1:19:9.61;1:20:9.09;1:30:8.58;1:31:-3.63;1:35:-3.68;1:36:-3.95",
        "smiles": "NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10S)-10-Hydroperoxyoctadeca-8-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10S)-10-Hydroperoxy-8-octadecenoate; (8E,10S)-10-Hydroperoxyoctadeca-8-enoate; (8E,10S)-10-hydroperoxyoctadec-8-enoate",
            "KEGG: C20702",
            "MetaCyc: CPD-15840"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.71,
        "deltagerr": 1.33,
        "formula": "C18H33O4",
        "id": "cpd31283",
        "inchikey": "HTIQDCPWTUODDW-VMEIHUARSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.2457,
        "name": "(8E,10S)-10-Hydroperoxyoctadeca-8-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.89;1:21:11.71",
        "pkb": "1:20:-5.09;1:21:-4.24",
        "smiles": "CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10S,12Z)-10-Hydroperoxyoctadeca-8,12-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10S)-HPODE; (8E,10S,12Z)-10-Hydroperoxyoctadeca-8,12-dienoate; (8E,10S,12Z)-10-hydroperoxyoctadec-8,12-dienoate",
            "KEGG: C20703",
            "MetaCyc: CPD-15842"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 1.45,
        "formula": "C18H31O4",
        "id": "cpd31284",
        "inchikey": "YONQBPOWOZLKHS-NDTUJAEZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.2301,
        "name": "(8E,10S,12Z)-10-Hydroperoxyoctadeca-8,12-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.89;1:15:11.71",
        "pkb": "1:14:-5.10;1:15:-4.24",
        "smiles": "CCCCC/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10S,12Z,15Z)-10-Hydroperoxyoctadeca-8,12,15-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10S,12Z,15Z)-10-Hydroperoxyoctadeca-8,12,15-trienoate; (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate; 10(S)-HPOTE",
            "KEGG: C20704",
            "MetaCyc: CPD-15843"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -54.99,
        "deltagerr": 1.72,
        "formula": "C18H29O4",
        "id": "cpd31285",
        "inchikey": "PTYXOLTZOUXIKI-ZLXVQWIVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.2144,
        "name": "(8E,10S,12Z,15Z)-10-Hydroperoxyoctadeca-8,12,15-trienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:4.89;1:15:11.71",
        "pkb": "1:14:-5.10;1:15:-4.24",
        "smiles": "CC/C=C\\C/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-(beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline",
        "abstract_compound": null,
        "aliases": [
            "Name: (Ara-f)3-Hyp; 4-O-(beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline; Ara-f-beta1->2-Ara-f-beta1->2-Ara-f-Hyp; Ara3-Hyp; beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(2S,4S)-4-hydroxyproline",
            "KEGG: C20705",
            "MetaCyc: CPD-15097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.39,
        "deltagerr": 2.42,
        "formula": "C20H33NO15",
        "id": "cpd31286",
        "inchikey": "FLSWFDOLGDBPBF-MKAUJSBJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 527.185,
        "name": "4-O-(beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.75;1:9:13.88;1:18:13.22;1:19:14.49;1:26:12.14;1:27:15.03;1:35:1.15",
        "pkb": "1:6:-3.95;1:9:-3.68;1:18:-3.69;1:19:-2.98;1:26:-3.69;1:27:-2.98;1:31:10.51",
        "smiles": "O=C([O-])[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-(beta-L-Arabinofuranosyl)-(2S,4S)-4-hydroxyproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-(beta-L-Arabinofuranosyl)-(2S,4S)-4-hydroxyproline; Ara-Hyp; beta-L-arabinofuranosyl-(2S,4S)-4-hydroxyproline",
            "KEGG: C20706",
            "MetaCyc: CPD-15095"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.93,
        "deltagerr": 2.09,
        "formula": "C10H17NO7",
        "id": "cpd31287",
        "inchikey": "ABCIYWCIWZHVKW-BFZMHJHUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.1005,
        "name": "4-O-(beta-L-Arabinofuranosyl)-(2S,4S)-4-hydroxyproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.28;1:8:13.83;1:9:14.77;1:18:1.30",
        "pkb": "1:4:-4.40;1:6:-3.95;1:8:-3.68;1:9:-2.98;1:10:-6.92;1:13:10.52",
        "smiles": "O=C([O-])[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-Desgluco-avenacoside B",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-Desgluco-avenacoside B; 26-desgluco-avenacoside B",
            "KEGG: C20707",
            "MetaCyc: CPD-15880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -694.91,
        "deltagerr": 12.71,
        "formula": "C51H82O23",
        "id": "cpd31288",
        "inchikey": "LULJIKDTCPPZPH-LIBRINKRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1062.5247,
        "name": "26-Desgluco-avenacoside B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:12.51;1:38:13.52;1:46:11.75;1:51:14.03;1:59:12.84;1:70:12.18;1:71:13.16;1:73:14.81",
        "pkb": "1:36:-3.95;1:38:-3.68;1:46:-3.95;1:51:-3.66;1:59:-3.69;1:70:-3.95;1:71:-3.68;1:73:-3.65",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@](C)(CO)O7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Robenacoxib",
        "abstract_compound": null,
        "aliases": [
            "Name: Robenacoxib",
            "KEGG: C20708"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.61,
        "deltagerr": 4.16,
        "formula": "C16H12F4NO2",
        "id": "cpd31289",
        "inchikey": "ZEXGDYFACFXQPF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.0882,
        "name": "Robenacoxib",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.84;1:22:3.65",
        "pkb": "1:11:-2.51",
        "smiles": "CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Diosgenin 3-O-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,25R)-Spirost-5-en-3-ol 3-O-beta-D-glucopyranoside; Diosgenin 3-O-beta-D-glucopyranoside",
            "KEGG: C20709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -214.97,
        "deltagerr": 10.76,
        "formula": "C33H52O8",
        "id": "cpd31290",
        "inchikey": "WXMARHKAXWRNDM-GAMIEDRGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.3662,
        "name": "Diosgenin 3-O-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:13.20;1:39:14.42;1:40:12.21;1:41:15.03",
        "pkb": "1:3:-4.73;1:5:-3.76;1:30:-4.26;1:32:-5.23;1:37:-3.68;1:39:-3.65;1:40:-3.95;1:41:-2.98",
        "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R,5R)-4,5-Dihydroxycyclohexa-1(6),2-diene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1-carboxylate; (3R,4R)-3,4-dihydroxy-3,4-dihydrobenzoate; (4R,5R)-4,5-Dihydroxycyclohexa-1(6),2-diene-1-carboxylate; DCDC",
            "KEGG: C20710",
            "MetaCyc: CPD-15848"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -71.29,
        "deltagerr": 1.69,
        "formula": "C7H7O4",
        "id": "cpd31291",
        "inchikey": "HEZMWWAKWCSUCB-PHDIDXHHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0423,
        "name": "(4R,5R)-4,5-Dihydroxycyclohexa-1(6),2-diene-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.46;1:7:14.90;1:10:3.86",
        "pkb": "1:4:-3.37;1:7:-3.34",
        "smiles": "O=C([O-])C1=C[C@@H](O)[C@H](O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginsenoside Rb1",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginsenoside Rb1",
            "KEGG: C20713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -708.68,
        "deltagerr": 11.68,
        "formula": "C54H92O23",
        "id": "cpd31292",
        "inchikey": "GZYPWOGIYAIIPV-JBDTYSNRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1108.6029,
        "name": "Ginsenoside Rb1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:12.93;1:36:13.45;1:39:14.15;1:41:12.19;1:60:11.75;1:61:13.81;1:64:14.58;1:67:12.54",
        "pkb": "1:35:-3.69;1:36:-3.65;1:39:-3.68;1:41:-3.95;1:60:-3.95;1:61:-3.68;1:64:-3.68;1:67:-3.95",
        "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Oxodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Oxodecanoate; 3-oxodecanoate; 3-oxodecanoic acid; beta-ketodecanoate; beta-ketodecanoic acid",
            "KEGG: C20714",
            "MetaCyc: CPD-15743"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 64.04,
        "deltagerr": 0.65,
        "formula": "C10H17O3",
        "id": "cpd31293",
        "inchikey": "YXTHWTPUTHTODU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.1256,
        "name": "3-Oxodecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.48;1:11:4.44",
        "pkb": "1:13:-7.54",
        "smiles": "CCCCCCCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protopanaxadiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S)-Protopanaxadiol; (20S)-protopanaxadiol; (20S)-protopanaxadiol-type ginsenoside aglycone; (3beta,12beta)-dammar-24-ene-3,12,20-triol; Dammar-24-ene-3beta,12beta,20-triol; Protopanaxadiol",
            "KEGG: C20715",
            "MetaCyc: CPD-15449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.76,
        "deltagerr": 9.64,
        "formula": "C30H52O3",
        "id": "cpd31294",
        "inchikey": "PYXFVCFISTUSOO-HKUCOEKDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.3916,
        "name": "Protopanaxadiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.49;1:24:14.53;1:31:15.15",
        "pkb": "1:22:-0.84;1:24:-2.90;1:31:-2.84",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Protopanaxatriol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,6alpha,12beta)-dammar-24-ene-3,6,12,20-tetrol; Dammar-24-ene-3beta,6alpha,12beta,20-tetrol; Protopanaxatriol; protopanaxatriol; protopanaxatriol-type ginsenoside aglycone",
            "KEGG: C20716",
            "MetaCyc: CPD-15447"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.6,
        "deltagerr": 9.62,
        "formula": "C30H52O4",
        "id": "cpd31295",
        "inchikey": "SHCBCKBYTHZQGZ-CJPZEJHVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.3866,
        "name": "Protopanaxatriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:14.64;1:26:15.43;1:27:15.00;1:32:14.21",
        "pkb": "1:19:-2.90;1:26:-2.84;1:27:-2.85;1:32:-2.93",
        "smiles": "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Vancomycin aglycone",
        "abstract_compound": null,
        "aliases": [
            "Name: Vancomycin aglycone",
            "KEGG: C20719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H52Cl2N8O17",
        "id": "cpd31296",
        "inchikey": "JHIKFOISFAQTJQ-BWTWIGJZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1142.2827,
        "name": "Vancomycin aglycone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:7.39;1:25:10.25;1:51:10.91;1:66:13.83;1:68:9.62;1:70:8.39;1:71:3.08",
        "pkb": "1:4:-6.69;1:63:8.93;1:66:-5.80;1:68:-5.68;1:70:-6.08",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desvancosaminyl-vancomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Desvancosaminyl-vancomycin; Vancomycin pseudoaglycone",
            "KEGG: C20720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C59H62Cl2N8O22",
        "id": "cpd31297",
        "inchikey": "QCHYVJAUGVHJHX-SFUNDNDLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1304.3356,
        "name": "Desvancosaminyl-vancomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:10.50;1:32:9.99;1:59:11.00;1:74:13.89;1:76:8.34;1:78:9.50;1:79:3.08",
        "pkb": "1:71:8.89;1:74:-5.80;1:76:-5.68;1:78:-6.08",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Chloroorienticin B",
        "abstract_compound": null,
        "aliases": [
            "Name: Chloroorienticin B",
            "KEGG: C20721"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H76Cl2N9O24",
        "id": "cpd31298",
        "inchikey": "ATHQCOUEZPBNLP-GSKRMPNRSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1447.4302,
        "name": "Chloroorienticin B",
        "notes": [
            "GC"
        ],
        "pka": "1:23:13.77;1:32:10.80;1:74:8.87;1:76:9.82;1:78:9.41;1:79:2.99",
        "pkb": "1:71:8.33;1:74:-5.80;1:76:-5.68;1:78:-6.08;1:100:10.23",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)([NH3+])[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-(alpha-D-Mannosyl)-L-threonyl-[protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-(alpha-D-Mannosyl)-L-threonyl-[protein]; [Protein]-3-O-(alpha-D-mannosyl)-L-threonine",
            "KEGG: C20722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18N2O8R2",
        "id": "cpd31299",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-O-(alpha-D-Mannosyl)-L-threonyl-[protein]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.44;1:9:13.45;1:11:15.03;1:13:12.15;1:18:16.28;1:23:12.89",
        "pkb": "1:8:-3.68;1:9:-3.65;1:11:-2.98;1:21:1.78;1:23:-3.95",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-[N-Acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl]-L-threonyl-[protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-[N-Acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl]-L-threonyl-[protein]",
            "KEGG: C20723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H31N3O13R2",
        "id": "cpd31300",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-O-[N-Acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl]-L-threonyl-[protein]",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.52;1:8:13.25;1:18:13.89;1:29:12.80;1:30:12.33;1:35:11.82",
        "pkb": "1:5:-3.52;1:8:-3.63;1:18:-3.69;1:28:1.78;1:29:-3.95",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginsenoside Rd",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginsenoside Rd",
            "KEGG: C20725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -550.2,
        "deltagerr": 10.9,
        "formula": "C48H82O18",
        "id": "cpd31301",
        "inchikey": "RLDVZILFNVRJTL-IWFVLDDISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.5501,
        "name": "Ginsenoside Rd",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:12.71;1:36:13.49;1:39:14.06;1:40:15.09;1:41:12.31;1:62:13.09;1:63:11.85;1:64:14.58",
        "pkb": "1:35:-3.69;1:36:-3.65;1:39:-3.68;1:40:-3.65;1:41:-3.95;1:62:-3.65;1:63:-3.95;1:64:-3.68",
        "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Phenyl 5-phospho-alpha-D-ribofuranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: Phenyl 5-phospho-alpha-D-ribofuranoside; alpha-phenyl-ribotide; phenyl 5-phospho-alpha-D-ribofuranoside; phenyl ribotide phosphate",
            "KEGG: C20726",
            "MetaCyc: CPD-15539"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -226.49,
        "deltagerr": 1.05,
        "formula": "C11H13O8P",
        "id": "cpd31302",
        "inchikey": "BOXHYNMLHLGCCA-DBIOUOCHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.0505,
        "name": "Phenyl 5-phospho-alpha-D-ribofuranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.27;1:8:13.90;1:11:1.22;1:12:6.25",
        "pkb": "1:2:-4.30;1:6:-3.95;1:8:-3.68;1:14:-5.36",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Kaempferol 3-O-beta-D-xyloside",
        "abstract_compound": null,
        "aliases": [
            "Name: Kaempferol 3-O-beta-D-xyloside; kaempferol 3-O-beta-D-xyloside",
            "KEGG: C20727",
            "MetaCyc: CPD-15540"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.86,
        "deltagerr": 3.21,
        "formula": "C20H17O10",
        "id": "cpd31303",
        "inchikey": "RNVUDWOQYYWXBJ-BWYUNELBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.09,
        "name": "Kaempferol 3-O-beta-D-xyloside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:12.23;1:14:13.40;1:15:14.82;1:22:7.87;1:23:6.37;1:30:8.65",
        "pkb": "1:7:-4.30;1:13:-3.95;1:14:-3.53;1:15:-3.67;1:16:-5.32;1:22:-6.40;1:23:-7.70;1:30:-6.41",
        "smiles": "O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[CysO sulfur-carrier protein]-Gly-NH-CH2-C(O)-S-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: CysO-S-Cysteine; [CysO sulfur-carrier protein]-Gly-NH-CH2-C(O)-S-L-cysteine",
            "KEGG: C20729",
            "MetaCyc: CysO-S-Cysteine"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13N3O4RS",
        "id": "cpd31304",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[CysO sulfur-carrier protein]-Gly-NH-CH2-C(O)-S-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:2:1.72;1:11:12.11",
        "pkb": "1:6:8.33;1:10:-7.19;1:14:-4.21;1:15:7.35",
        "smiles": "*[NH2+]CC(=O)NCC(=O)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Protein]-FMN-L-Threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: [Protein]-FMN-L-Threonine; [Protein]-flavin mononucleotide-L-threonine; [Protein]-riboflavin-5'-phosphate-L-threonine",
            "KEGG: C20730"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H25N6O11PR2",
        "id": "cpd31305",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Protein]-FMN-L-Threonine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:13.23;1:11:5.97;1:35:14.05;1:36:12.65;1:37:15.11;1:41:2.13",
        "pkb": "1:9:1.52;1:35:-3.36;1:36:-3.54;1:37:-3.62",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2nc2cc(C)c(C)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penitrem B",
        "abstract_compound": null,
        "aliases": [
            "Name: Penitrem B",
            "KEGG: C20731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H45NO5",
        "id": "cpd31306",
        "inchikey": "CRPJNVUYZRFGAK-WKAGVDCZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.3298,
        "name": "Penitrem B",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.68;1:26:13.41;1:29:12.80",
        "pkb": "1:21:-4.26;1:26:-3.60;1:29:-3.65;1:32:-4.76;1:40:-3.77",
        "smiles": "C=C1Cc2ccc3[nH]c4c5c3c2[C@H]2[C@@H]1C[C@@H]2C(C)(C)O[C@H]5[C@@H]1CC[C@@]2(O)[C@@]35O[C@@H]3[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@]2(C)[C@@]41C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mycothiol S-conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: CPD-15479; Mycothiol S-conjugate",
            "KEGG: C20732",
            "MetaCyc: CPD-15479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H29N2O12RS",
        "id": "cpd31307",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "Mycothiol S-conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.31;1:15:12.56;1:19:15.37;1:20:14.57;1:21:13.31;1:22:12.93;1:23:13.81;1:26:12.14",
        "pkb": "1:15:-3.63;1:19:-3.65;1:20:-3.65;1:21:-3.65;1:22:-3.65;1:23:-3.65",
        "smiles": "*SC[C@H](NC(C)=O)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-[N-Acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl]-L-threonyl-[protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-[N-Acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl]-L-threonyl-[protein]",
            "KEGG: C20734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H44N4O18R2",
        "id": "cpd31308",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "3-O-[N-Acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl]-L-threonyl-[protein]",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.52;1:18:12.80;1:29:12.43;1:30:12.07;1:43:11.65;1:48:13.14;1:51:14.10",
        "pkb": "1:8:-3.64;1:18:-3.69;1:28:1.78;1:29:-3.95;1:51:-3.63",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acyl-aromatic-L-amino acid",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acyl-aromatic-L-amino acid",
            "KEGG: C20735"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H4NO3R2",
        "id": "cpd31309",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N-Acyl-aromatic-L-amino acid",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.39;1:5:3.70",
        "pkb": "1:10:1.93",
        "smiles": "*C[C@H](NC(*)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gypenoside XVII",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginsenoside XVII; Gypenoside XVII",
            "KEGG: C20736"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -550.2,
        "deltagerr": 10.9,
        "formula": "C48H82O18",
        "id": "cpd31310",
        "inchikey": "ZRBFCAALKKNCJG-SJYBZOGZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.5501,
        "name": "Gypenoside XVII",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:15.07;1:30:13.42;1:31:12.58;1:48:13.01;1:49:12.20;1:50:14.54;1:53:13.94;1:56:11.76",
        "pkb": "1:29:-3.68;1:30:-3.65;1:31:-3.95;1:48:-3.65;1:49:-3.95;1:50:-3.68;1:53:-3.68;1:56:-3.95",
        "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Geranylgeranyl-2,3-dimethylbenzene-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dimethyl-6-geranylgeranyl-1,4-benzoquinol; 6-Geranylgeranyl-2,3-dimethylbenzene-1,4-diol",
            "KEGG: C20738",
            "MetaCyc: CPD-15834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 444.08,
        "deltagerr": 2.92,
        "formula": "C28H42O2",
        "id": "cpd31311",
        "inchikey": "QFMVWSPTQOCGTB-TUZVQDLTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.3185,
        "name": "6-Geranylgeranyl-2,3-dimethylbenzene-1,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:11.85;1:10:10.02",
        "pkb": "1:7:-5.88;1:10:-5.92",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Neopikromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Neopikromycin; neopicromycin; neopikromycin",
            "KEGG: C20739",
            "MetaCyc: CPD-15997"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H48NO8",
        "id": "cpd31312",
        "inchikey": "SXXXXTQMWPXIES-VJNSTPMQSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.3302,
        "name": "Neopikromycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.82;1:23:17.37;1:33:9.22;1:36:14.48",
        "pkb": "1:6:-5.54;1:8:8.61;1:9:-3.75;1:12:-4.60;1:36:-3.03",
        "smiles": "C[C@H]1C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novapikromyin",
        "abstract_compound": null,
        "aliases": [
            "Name: Novapikromyin; novapicromycin; novapikromycin",
            "KEGG: C20740",
            "MetaCyc: CPD-15996"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H48NO9",
        "id": "cpd31313",
        "inchikey": "JGNNRPWTNULSRW-BLNRMBNUSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.3251,
        "name": "Novapikromyin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.74;1:33:9.22;1:36:14.55;1:38:13.56",
        "pkb": "1:6:-5.54;1:8:8.61;1:9:-3.75;1:12:-4.60;1:36:-3.07;1:38:-3.44",
        "smiles": "C[C@H]1C[C@@H](C)C(=O)/C=C/[C@](C)(O)[C@@H]([C@@H](C)O)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Novamethymycin",
        "abstract_compound": null,
        "aliases": [
            "Name: Novamethymycin; novamethymycin",
            "KEGG: C20741",
            "MetaCyc: CPD-15998"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H44NO8",
        "id": "cpd31314",
        "inchikey": "HYJMTIGQCJGKFQ-CGNAQTDSSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.2989,
        "name": "Novamethymycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.74;1:33:13.55;1:34:14.55",
        "pkb": "1:6:-5.43;1:8:9.00;1:9:-3.75;1:12:-4.58;1:21:-6.13;1:28:-7.26;1:33:-3.44;1:34:-3.07",
        "smiles": "C[C@H]1C[C@@H](C)C(=O)/C=C/[C@](C)(O)[C@@H]([C@@H](C)O)OC(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Phospho-cyclic ADP-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Phospho-cyclic ADP-ribose; cADPRP",
            "KEGG: C20742"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H18N5O16P3",
        "id": "cpd31315",
        "inchikey": "MWTSYRKXRVJILA-KEOHHSTQSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0274,
        "name": "2'-Phospho-cyclic ADP-ribose",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.11;1:22:3.27;1:26:1.96;1:34:14.07;1:35:12.43;1:37:0.53;1:39:5.72",
        "pkb": "1:6:1.21;1:18:-3.69;1:34:-3.66;1:35:-3.79",
        "smiles": "N=c1c2ncn3c2ncn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]3[C@H](OP(=O)([O-])[O-])[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-NADH",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-NADH",
            "KEGG: C20744",
            "MetaCyc: CPD-16006"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -271.78,
        "deltagerr": 1.58,
        "formula": "C21H27N7O14P2",
        "id": "cpd31316",
        "inchikey": "BOPGDPNILDQYTO-OPDHFMQKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.1248,
        "name": "alpha-NADH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.28;1:18:14.00;1:22:-7.46;1:26:-1.05;1:36:12.90",
        "pkb": "1:6:2.28;1:9:1.85;1:14:-3.85;1:15:4.93;1:18:-3.67;1:36:-3.78",
        "smiles": "NC(=O)C1=CN([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-NADPH",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-NADPH; alpha-dihydronicotinamide adenine dinucleotide phosphate",
            "KEGG: C20745",
            "MetaCyc: CPD-16005"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -482.78,
        "deltagerr": 1.67,
        "formula": "C21H26N7O17P3",
        "id": "cpd31317",
        "inchikey": "ACFIXJIJDZMPPO-OPDHFMQKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 745.0911,
        "name": "alpha-NADPH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:0.90;1:19:5.78;1:26:0.66;1:30:3.26;1:40:12.75",
        "pkb": "1:11:-7.46;1:12:-1.06;1:22:4.87;1:40:-3.78",
        "smiles": "NC(=O)C1=CN([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-Citramalyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-Citramalyl-CoA; (R)-Citramalyl-CoA; D-Citramalyl-CoA",
            "KEGG: C20746"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -528.94,
        "deltagerr": 1.9,
        "formula": "C26H37N7O20P3S",
        "id": "cpd31318",
        "inchikey": "XYGOWHUIVNMEIA-FCVHJOHKSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.1418,
        "name": "(3R)-Citramalyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.03;1:34:0.91;1:35:5.94;1:49:0.82;1:54:3.61",
        "pkb": "1:41:-1.06;1:43:4.90;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-Malyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-Carboxy-3-hydroxypropanoyl-CoA; (R)-Malyl-CoA",
            "KEGG: C20747"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -549.07,
        "deltagerr": 1.84,
        "formula": "C25H35N7O20P3S",
        "id": "cpd31319",
        "inchikey": "HJQWLHMLMCDAEL-UEOCDHLLSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 883.1262,
        "name": "(R)-Malyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:3.01;1:34:0.91;1:35:5.94;1:49:0.82;1:54:3.58",
        "pkb": "1:41:-1.06;1:43:4.90;1:45:-7.46",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-L-Threonylcarbamoyladenine in tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-L-Threonylcarbamoyladenine in tRNA; t6A in tRNA",
            "KEGG: C20751"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H32N6O23P3R2",
        "id": "cpd31320",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N6-L-Threonylcarbamoyladenine in tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylthio-N6-L-threonylcarbamoyladenine in tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylthio-N6-L-threonylcarbamoyladenine in tRNA; ms2t6A in tRNA",
            "KEGG: C20752"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H34N6O23P3R2S",
        "id": "cpd31321",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Methylthio-N6-L-threonylcarbamoyladenine in tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methylthio-N6-dimethylallyladenine in tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methylthio-N6-dimethylallyladenine in tRNA; 2-Methylthio-N6-isopentenyladenine in tRNA; ms2i6A in tRNA",
            "KEGG: C20753"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H36N5O19P3R2S",
        "id": "cpd31322",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Methylthio-N6-dimethylallyladenine in tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Thio-N6-L-threonylcarbamoyladenine in tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Thio-N6-L-threonylcarbamoyladenine in tRNA",
            "KEGG: C20754"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H32N6O23P3R2S",
        "id": "cpd31323",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Thio-N6-L-threonylcarbamoyladenine in tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Thio-N6-dimethylallyladenine in tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Thio-N6-dimethylallyladenine in tRNA",
            "KEGG: C20755"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H34N5O19P3R2S",
        "id": "cpd31324",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "2-Thio-N6-dimethylallyladenine in tRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Ribosomal protein S12]-3-thioaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Ribosomal protein S12]-3-thioaspartate",
            "KEGG: C20757"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H5N2O4R2S",
        "id": "cpd31325",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Ribosomal protein S12]-3-thioaspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:18.75;1:4:16.78;1:5:13.59;1:10:3.57;1:14:9.49",
        "pkb": "1:6:-8.15;1:12:1.89",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)C(S)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Ribosomal protein S12]-3-methylthioaspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: [Ribosomal protein S12]-3-methylthioaspartate",
            "KEGG: C20758"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N2O4R2S",
        "id": "cpd31326",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "[Ribosomal protein S12]-3-methylthioaspartate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.25;1:4:18.09;1:5:13.43;1:10:3.56",
        "pkb": "1:6:-7.86;1:12:1.89",
        "smiles": "*NC(=O)[C@@H](NC(*)=O)C(SC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Desulfo-A47934",
        "abstract_compound": null,
        "aliases": [
            "Name: Desulfo-A47934",
            "KEGG: C20759"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H43Cl3N7O18",
        "id": "cpd31327",
        "inchikey": "KJTFTWQSEBLIPM-QLRHZSCISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1231.1808,
        "name": "Desulfo-A47934",
        "notes": [
            "GC"
        ],
        "pka": "1:4:7.31;1:52:7.75;1:59:8.98;1:73:8.37;1:78:3.13;1:85:13.49;1:86:9.67",
        "pkb": "1:4:-6.69;1:52:-6.85;1:59:-6.03;1:67:6.82;1:73:-6.33;1:85:-5.80;1:86:-5.68",
        "smiles": "[NH3+][C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3[O-])Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)[O-])NC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-Oxo-5-O-beta-mycaminosyltylactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-Oxo-5-O-beta-mycaminosyltylactone; 20-oxo-5-O-beta-mycaminosyltylactone; 23-Deoxy-5-O-beta-mycaminosyltylonolide; 23-deoxy-O-beta-mycaminosyltylonolide",
            "KEGG: C20760",
            "MetaCyc: CPD-15945"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H52NO9",
        "id": "cpd31328",
        "inchikey": "FERSDKADYZRIAA-CQGKBTLCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 581.3564,
        "name": "20-Oxo-5-O-beta-mycaminosyltylactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:12.67;1:15:17.13;1:20:14.66;1:38:13.64",
        "pkb": "1:5:8.47;1:6:-5.61;1:9:-3.78;1:10:-4.92;1:20:-2.97;1:25:-4.37;1:38:-3.45",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20761"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C123H203NO62P2",
        "id": "cpd31329",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-Phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-Phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20762"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C123H202NO65P3",
        "id": "cpd31330",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-O-Phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-Methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-Methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "KEGG: C20763"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C124H205NO65P3",
        "id": "cpd31331",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-O-Methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-beta-L-evernosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-2,3,6-trideoxy-3-C-methyl-4-O-methyl-beta-L-arabino-hexopyranose; dTDP-beta-L-evernosamine",
            "KEGG: C20765",
            "MetaCyc: CPD-16433"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -289.58,
        "deltagerr": 1.75,
        "formula": "C18H30N3O13P2",
        "id": "cpd31332",
        "inchikey": "QEQCMOGEDCECSI-JGQKHYKVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 559.1332,
        "name": "dTDP-beta-L-evernosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:10.19;1:16:14.01;1:20:3.18;1:24:1.74",
        "pkb": "1:11:-4.16;1:16:-3.24;1:28:-4.84;1:32:9.57;1:34:-5.89",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-N-hydroxy-beta-L-evernosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-N-hydroxy-beta-L-evernosamine",
            "KEGG: C20766",
            "MetaCyc: CPD-16426"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -623.22,
        "deltagerr": 2.83,
        "formula": "C18H29N3O14P2",
        "id": "cpd31333",
        "inchikey": "SNTNNQMUKUWPMM-JGQKHYKVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.1281,
        "name": "dTDP-N-hydroxy-beta-L-evernosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:9.96;1:16:13.99;1:20:3.16;1:24:1.74;1:37:15.32",
        "pkb": "1:11:-4.30;1:16:-3.24;1:32:4.40;1:34:-6.10;1:37:-2.67",
        "smiles": "CO[C@H]1[C@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C[C@]1(C)NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose",
            "KEGG: C20767",
            "MetaCyc: CPD-16428"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H27N3O14P2",
        "id": "cpd31334",
        "inchikey": "IKOVYVWEGRIBDT-JGQKHYKVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.1125,
        "name": "dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.96;1:16:14.01;1:20:3.18;1:24:1.74",
        "pkb": "1:11:-4.84;1:16:-3.24;1:28:-6.19;1:34:-4.23;1:37:-3.49",
        "smiles": "CO[C@H]1[C@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C[C@]1(C)N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-2,6-dideoxy-beta-L-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-acetamido-2,6-dideoxy-beta-L-talose; UDP-N-acetyl-beta-L-pneumosamine",
            "KEGG: C20768",
            "MetaCyc: CPD-15643"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -465.44,
        "deltagerr": 1.4,
        "formula": "C17H25N3O16P2",
        "id": "cpd31335",
        "inchikey": "INJACODUUNZJCO-GOGQOHCTSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 591.0867,
        "name": "UDP-2-acetamido-2,6-dideoxy-beta-L-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.62;1:10:9.70;1:14:13.14;1:20:3.18;1:24:1.74;1:30:12.07;1:33:14.57;1:35:13.95",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.52;1:35:-3.60",
        "smiles": "CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Methylpavine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Methylpavine; N-methylpavine; argemonine",
            "KEGG: C20770",
            "MetaCyc: CPD-16446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25NO4",
        "id": "cpd31336",
        "inchikey": "QEOWCPFWLCIQSL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.1784,
        "name": "N-Methylpavine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:6.68;1:14:-5.20;1:17:-4.75;1:23:-6.03;1:24:-5.58",
        "smiles": "COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+/-)-Pavine",
        "abstract_compound": null,
        "aliases": [
            "Name: ((+/-))-pavine; (+/-)-Pavine; 2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene",
            "KEGG: C20771",
            "MetaCyc: CPD-16445"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24NO4",
        "id": "cpd31337",
        "inchikey": "SRSPZLZVGPJHJH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.1627,
        "name": "(+/-)-Pavine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:7.38;1:13:-5.02;1:16:-4.57;1:22:-5.87;1:23:-5.42",
        "smiles": "COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(1-Carboxyvinyl)oxy]benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(1-Carboxyethenyl)oxy]benzoic acid; 3-[(1-Carboxyvinyl)oxy]benzoate; 3-[(1-carboxyvinyl)oxy]benzoate",
            "KEGG: C20772",
            "MetaCyc: CPD-16467"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -96.27,
        "deltagerr": 1.08,
        "formula": "C10H6O5",
        "id": "cpd31338",
        "inchikey": "HGVAHYJMDVROLE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.0372,
        "name": "3-[(1-Carboxyvinyl)oxy]benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.87;1:15:2.78",
        "pkb": "1:4:-5.55",
        "smiles": "C=C(Oc1cccc(C(=O)[O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-beta-L-fucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-beta-L-fucosamine",
            "KEGG: C20774",
            "MetaCyc: CPD-15644"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -465.44,
        "deltagerr": 1.4,
        "formula": "C17H25N3O16P2",
        "id": "cpd31339",
        "inchikey": "INJACODUUNZJCO-NAGKVERXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 591.0867,
        "name": "UDP-N-acetyl-beta-L-fucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.62;1:10:9.70;1:14:13.14;1:20:3.18;1:24:1.74;1:30:12.07;1:33:14.57;1:35:13.95",
        "pkb": "1:9:-3.79;1:14:-3.66;1:33:-3.52;1:35:-3.60",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Citryl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Citryl-L-glutamate; beta-Citrylglutamate; beta-citryl-L-glutamate",
            "KEGG: C20775",
            "MetaCyc: CPD-16470"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -280.88,
        "deltagerr": 0.75,
        "formula": "C11H11NO10",
        "id": "cpd31340",
        "inchikey": "GAQNUGISBQJMKO-YFKPBYRVSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.0696,
        "name": "beta-Citryl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:3.88;1:7:4.42;1:11:12.46;1:13:13.77;1:16:2.88;1:21:3.41",
        "pkb": "1:13:-3.99",
        "smiles": "O=C([O-])CC[C@H](NC(=O)C(O)(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-Acetylaspartylglutamylglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate; N-Acetylaspartylglutamylglutamate; N-acetyl-L-aspartyl-L-glutamyl-L-glutamate; N-acetyl-alpha-L-aspartyl-L-glutamyl-L-glutamate; NAAG2",
            "KEGG: C20776",
            "MetaCyc: CPD-16471"
        ],
        "charge": -4,
        "comprised_of": null,
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        "deltagerr": 1.35,
        "formula": "C16H19N3O11",
        "id": "cpd31341",
        "inchikey": "XNHNFLZMOUNVIW-GUBZILKMSA-J",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.1333,
        "name": "N-Acetylaspartylglutamylglutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:1:4.06;1:6:13.12;1:9:13.87;1:15:11.94;1:20:3.65;1:28:4.54;1:29:3.14",
        "pkb": "",
        "smiles": "CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gypenoside LXXV",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginsenoside LXXV; Gypenoside LXXV",
            "KEGG: C20777"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -391.72,
        "deltagerr": 10.27,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 784.4973,
        "name": "Gypenoside LXXV",
        "notes": [
            "GC",
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        "pka": "1:15:15.38;1:37:13.46;1:38:11.91;1:39:14.60;1:42:14.20;1:44:12.98;1:45:12.43;1:55:14.95",
        "pkb": "1:15:-2.84;1:37:-3.65;1:38:-3.95;1:39:-3.68;1:42:-3.68;1:44:-3.65;1:45:-3.95;1:55:-2.98",
        "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginsenoside F2",
        "abstract_compound": null,
        "aliases": [
            "Name: Ginsenoside F2",
            "KEGG: C20779"
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        "charge": 0,
        "comprised_of": null,
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        "mass": 784.4973,
        "name": "Ginsenoside F2",
        "notes": [
            "GC",
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        "pka": "1:29:14.16;1:30:12.98;1:31:12.43;1:32:15.33;1:51:13.45;1:52:11.91;1:53:14.55;1:55:14.90",
        "pkb": "1:29:-3.68;1:30:-3.65;1:31:-3.95;1:32:-2.98;1:51:-3.65;1:52:-3.95;1:53:-3.68;1:55:-2.98",
        "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ginsenoside F1",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,6alpha,12beta)-trihydroxydammar-24-en-20-yl beta-D-glucopyranoside; Ginsenoside F1; ginsenoside F1",
            "KEGG: C20780",
            "MetaCyc: CPD-15448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -273.08,
        "deltagerr": 9.86,
        "formula": "C36H62O9",
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        "inchikey": "XNGXWSFSJIQMNC-FIYORUNESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.4394,
        "name": "Ginsenoside F1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:13.17;1:9:14.49;1:10:14.10;1:28:15.50;1:31:15.10;1:35:14.79;1:45:12.21",
        "pkb": "1:6:-3.95;1:9:-3.68;1:10:-3.65;1:28:-2.84;1:31:-2.85;1:35:-2.93;1:43:-4.38;1:45:-2.98",
        "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Propane",
        "abstract_compound": null,
        "aliases": [
            "Name: Propane; propane",
            "KEGG: C20783",
            "MetaCyc: CPD-18984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.15,
        "deltagerr": 0.71,
        "formula": "C3H8",
        "id": "cpd31345",
        "inchikey": "ATUOYWHBWRKTHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.0626,
        "name": "Propane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eleutheroside A",
        "abstract_compound": null,
        "aliases": [
            "Name: Eleutheroside A; Sitogluside; beta-Sitosterol D-glucoside",
            "KEGG: C20785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.48,
        "deltagerr": 7.16,
        "formula": "C35H60O6",
        "id": "cpd31346",
        "inchikey": "NPJICTMALKLTFW-OFUAXYCQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.439,
        "name": "Eleutheroside A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:14.42;1:39:13.20;1:40:12.21;1:41:15.03",
        "pkb": "1:2:-4.94;1:31:-4.08;1:38:-3.68;1:39:-3.65;1:40:-3.95;1:41:-2.98",
        "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Eleutheroside E",
        "abstract_compound": null,
        "aliases": [
            "Name: Eleutheroside E",
            "KEGG: C20786"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -484.0,
        "deltagerr": 6.02,
        "formula": "C34H46O18",
        "id": "cpd31347",
        "inchikey": "FFDULTAFAQRACT-JSGUJALWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.2684,
        "name": "Eleutheroside E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:11.90;1:42:14.55;1:45:12.42;1:46:13.45;1:47:14.90;1:50:14.16;1:51:12.97;1:52:15.33",
        "pkb": "1:37:-3.95;1:42:-3.68;1:45:-3.95;1:46:-3.65;1:47:-2.98;1:50:-3.68;1:51:-3.65;1:52:-2.98",
        "smiles": "COc1cc([C@H]2OC[C@H]3[C@H](c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23,24-Dihydrocucurbitacin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 23,24-Dihydrocucurbitacin B",
            "KEGG: C20787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -250.67,
        "deltagerr": 9.46,
        "formula": "C32H48O8",
        "id": "cpd31348",
        "inchikey": "QZJJDOYZVRUEDY-NRNCYQGDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.3349,
        "name": "23,24-Dihydrocucurbitacin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.92;1:20:12.81;1:24:19.55;1:32:13.49",
        "pkb": "1:17:-2.88;1:20:-3.69;1:21:-7.44;1:25:-7.94;1:32:-3.52;1:34:-8.46;1:40:-6.83",
        "smiles": "CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Homocystine",
        "abstract_compound": null,
        "aliases": [
            "KEGG: C20788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.93,
        "deltagerr": 1.5,
        "formula": "C8H16N2O4S2",
        "id": "cpd31349",
        "inchikey": "ZTVZLYBCZNMWCF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.0551,
        "name": "Homocystine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:1.80;1:15:2.40",
        "pkb": "1:12:9.80;1:14:9.20",
        "smiles": "[NH3+]C(CCSSCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-Deoxyloganetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-Deoxyloganetin; 7-deoxyloganetin",
            "KEGG: C20790",
            "MetaCyc: CPD-16439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.85,
        "deltagerr": 2.05,
        "formula": "C11H16O4",
        "id": "cpd31350",
        "inchikey": "GGFAHFSRIITJIJ-NONSRLQASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.1049,
        "name": "7-Deoxyloganetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:12.09",
        "pkb": "1:7:-4.92;1:13:-7.31;1:15:-4.07",
        "smiles": "COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleoylethanolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-N-(2-hydroxyethyl)octadec-9-enamide; N-(2-hydroxyethyl)-9-octadecenamide; N-oleoyl ethanolamine; OEA; Oleoylethanolamide; oleoyl ethanolamide",
            "KEGG: C20792",
            "MetaCyc: CPD-20398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 349.15,
        "deltagerr": 1.53,
        "formula": "C20H39NO2",
        "id": "cpd31351",
        "inchikey": "BOWVQLFMWHZBEF-KTKRTIGZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.2981,
        "name": "Oleoylethanolamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.47;1:4:16.47",
        "pkb": "1:1:-2.54;1:14:-1.31",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxyoctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxyoctanoate; 3-Hydroxyoctanoic acid; 3-hydroxyoctanoate",
            "KEGG: C20793",
            "MetaCyc: CPD-21090"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 32.53,
        "deltagerr": 0.47,
        "formula": "C8H15O3",
        "id": "cpd31352",
        "inchikey": "NDPLAKGOSZHTPH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.1099,
        "name": "3-Hydroxyoctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.84;1:11:15.29",
        "pkb": "1:11:-2.80",
        "smiles": "CCCCCC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-7 Unsaturated acyl-[acyl-carrier protein]",
        "abstract_compound": null,
        "aliases": [
            "Name: n-7 Unsaturated acyl-[acyl-carrier protein]; omega-7 Fatty acyl-[acyl-carrier protein]",
            "KEGG: C20794"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21ORS",
        "id": "cpd31353",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "n-7 Unsaturated acyl-[acyl-carrier protein]",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Penitrem C",
        "abstract_compound": null,
        "aliases": [
            "Name: Penitrem C",
            "KEGG: C20795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H44ClNO4",
        "id": "cpd31354",
        "inchikey": "BVVRIERIEDMORG-UWOVGSIKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.2959,
        "name": "Penitrem C",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.36;1:26:14.03;1:29:13.42",
        "pkb": "1:21:-4.53;1:26:-3.35;1:29:-3.36;1:39:-3.93",
        "smiles": "C=C1Cc2c(Cl)cc3[nH]c4c5c3c2[C@H]2[C@@H]1C[C@@H]2C(C)(C)O[C@H]5[C@@H]1CC[C@@]2(O)C3=C[C@@H](O)[C@@H](C(=C)C)O[C@H]3CC[C@]2(C)[C@@]41C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-Dimethyladenine in rRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-Dimethyladenine in rRNA; rRNA containing N6-dimethyladenine",
            "KEGG: C20796"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30N5O19P3R2",
        "id": "cpd31355",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "N6-Dimethyladenine in rRNA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydroxypropane-1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydroxypropane-1-sulfonate; 2-3-dihydroxypropane-1-sulfonate; 3-Sulfopropanediol",
            "KEGG: C20797",
            "MetaCyc: 2-3-dihydroxypropane-1-sulfonate"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -198.43,
        "deltagerr": 0.81,
        "formula": "C3H7O5S",
        "id": "cpd31356",
        "inchikey": "YPFUJZAAZJXMIP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.0092,
        "name": "2,3-Dihydroxypropane-1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:15.63;1:6:13.77;1:9:-1.34",
        "pkb": "1:1:-2.96;1:6:-3.44",
        "smiles": "O=S(=O)([O-])CC(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Hydroxy-3-oxopropane-1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Hydroxy-3-oxopropane-1-sulfonate; 3-Sulfolactaldehyde; CPD-18717",
            "KEGG: C20798",
            "MetaCyc: CPD-18717"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -188.95,
        "deltagerr": 0.79,
        "formula": "C3H5O5S",
        "id": "cpd31357",
        "inchikey": "GVEIZEMJOBQMCQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.9936,
        "name": "2-Hydroxy-3-oxopropane-1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.97;1:9:-1.51",
        "pkb": "1:1:-7.61;1:6:-3.82",
        "smiles": "O=CC(O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Grixazone B",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[[2-(acetylamino)-2-carboxyethyl]thio]-2-amino-3-oxo-8-carboxyl-3H-phenoxiazine; Grixazone B; grixazone B",
            "KEGG: C20799",
            "MetaCyc: CPD-14875"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -161.76,
        "deltagerr": 3.24,
        "formula": "C18H13N3O7S",
        "id": "cpd31358",
        "inchikey": "KUPQDUIOULXTJZ-JTQLQIEISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.0631,
        "name": "Grixazone B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:19.77;1:22:3.04;1:24:13.17;1:28:4.83",
        "pkb": "1:10:-2.41;1:16:-7.46;1:27:-1.78",
        "smiles": "CC(=O)N[C@@H](CSc1c2nc3cc(C(=O)[O-])ccc3oc-2cc(=O)c1N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-L-tyrosine; 3-methyl-L-tyrosine",
            "KEGG: C20800",
            "MetaCyc: CPD-16511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.39,
        "deltagerr": 0.74,
        "formula": "C10H13NO3",
        "id": "cpd31359",
        "inchikey": "MQHLULPKDLJASZ-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.0895,
        "name": "3-Methyl-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:10.02;1:11:2.15",
        "pkb": "1:8:-5.94;1:13:9.33",
        "smiles": "Cc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-5-methyl-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-5-methyl-L-tyrosine; 3-hydroxy-5-methyl-L-tyrosine",
            "KEGG: C20801",
            "MetaCyc: CPD-16512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.85,
        "deltagerr": 1.09,
        "formula": "C10H13NO4",
        "id": "cpd31360",
        "inchikey": "BIPUEBQLNUMSEB-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.0845,
        "name": "3-Hydroxy-5-methyl-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.99;1:11:1.81;1:15:9.81",
        "pkb": "1:8:-6.27;1:13:9.19;1:15:-6.29",
        "smiles": "Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-4-Hydroxy-L-isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,4S)-4-hydroxy-L-isoleucine; (2S,3R,4S)-4-hydroxyisoleucine; (4S)-4-Hydroxy-L-isoleucine; Hydroxyisoleucine",
            "KEGG: C20802",
            "MetaCyc: CPD-14635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.58,
        "deltagerr": 0.44,
        "formula": "C6H13NO3",
        "id": "cpd31361",
        "inchikey": "OSCCDBFHNMXNME-YUPRTTJUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.0895,
        "name": "(4S)-4-Hydroxy-L-isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.46;1:10:15.24",
        "pkb": "1:4:9.22;1:10:-2.71",
        "smiles": "C[C@H](O)[C@H](C)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-Methyl-1-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-Methyl-1-naphthoate; 5-methyl-1-naphthoate; 5-methyl-1-naphthoic acid",
            "KEGG: C20803",
            "MetaCyc: CPD-16514"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 57.18,
        "deltagerr": 1.45,
        "formula": "C12H9O2",
        "id": "cpd31362",
        "inchikey": "VLEZTIKHFUAVRK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.0681,
        "name": "5-Methyl-1-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.63",
        "pkb": "",
        "smiles": "Cc1cccc2c(C(=O)[O-])cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Longipinene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-alpha-Longipinene; alpha-Longipinene",
            "KEGG: C20804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd31363",
        "inchikey": "HICYDYJTCDBHMZ-QVHKTLOISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.1878,
        "name": "alpha-Longipinene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(C)CCCC3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-5-methyl-1-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Hydroxy-5-methyl-1-naphthoate; 3-hydroxy-5-methyl-1-naphthoate; 3-hydroxy-5-methyl-1-naphthoic acid",
            "KEGG: C20805",
            "MetaCyc: CPD-16515"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.92,
        "deltagerr": 1.63,
        "formula": "C12H9O3",
        "id": "cpd31364",
        "inchikey": "XHCQZAMDSPGKMT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.063,
        "name": "3-Hydroxy-5-methyl-1-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:3.40;1:15:9.33",
        "pkb": "1:15:-6.03",
        "smiles": "Cc1cccc2c(C(=O)[O-])cc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-Hydroxyphylloquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-Hydroxyphylloquinone; omega-hydroxyphylloquinone",
            "KEGG: C20806",
            "MetaCyc: CPD-16628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.93,
        "deltagerr": 2.29,
        "formula": "C31H46O3",
        "id": "cpd31365",
        "inchikey": "RYJLHGDNDDQPAO-LYBHJNIJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.3447,
        "name": "omega-Hydroxyphylloquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:34:17.42",
        "pkb": "1:8:-9.16;1:11:-7.22;1:34:-1.74",
        "smiles": "CC1=C(C/C=C(\\C)CCCC(C)CCCC(C)CCCC(C)CO)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Hydroxy-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-(3-hydroxyphenyl)propanoic acid; 3-(3-hydroxyphenyl)-L-alanine; 3-(m-hydroxyphenyl)-L-alanine; 3-Hydroxy-L-phenylalanine; 3-Tyrosine; 3-hydroxy-L-phenylalanine; L-m-tyrosine; L-meta-tyrosine; L-phenylalanine, 3-hydroxy-",
            "KEGG: C20807",
            "MetaCyc: CPD-14541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.74,
        "deltagerr": 0.66,
        "formula": "C9H11NO3",
        "id": "cpd31366",
        "inchikey": "JZKXXXDKRQWDET-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.0739,
        "name": "3-Hydroxy-L-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.00;1:13:9.75",
        "pkb": "1:12:9.14;1:13:-5.96",
        "smiles": "[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-Methyl-1-pyrroline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-Methyl-1-pyrroline; 2-methyl-1-pyrroline",
            "KEGG: C20808",
            "MetaCyc: CPD-16510"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 107.14,
        "deltagerr": 2.13,
        "formula": "C5H10N",
        "id": "cpd31367",
        "inchikey": "CTSZPNIMMLSKDV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 83.0735,
        "name": "2-Methyl-1-pyrroline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:9.75",
        "smiles": "CC1=[NH+]CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-Methylpyrrolidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-Methylpyrrolidine; (R)-2-methylpyrrolidine",
            "KEGG: C20809",
            "MetaCyc: CPD-16509"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 117.14,
        "deltagerr": 2.06,
        "formula": "C5H12N",
        "id": "cpd31368",
        "inchikey": "RGHPCLZJAFCTIK-RXMQYKEDSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.0891,
        "name": "(R)-2-Methylpyrrolidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:11.46",
        "smiles": "C[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-Amino-3-(3-chloro-4-hydroxyphenyl)propanoyl-[peptidyl-carrier protein SgcC2]",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-Amino-3-(3-chloro-4-hydroxyphenyl)propanoyl-[peptidyl-carrier protein SgcC2]",
            "KEGG: C20810"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H10ClNO2RS",
        "id": "cpd31369",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 0.0,
        "name": "(3S)-3-Amino-3-(3-chloro-4-hydroxyphenyl)propanoyl-[peptidyl-carrier protein SgcC2]",
        "notes": [
            "GC"
        ],
        "pka": "1:7:7.70",
        "pkb": "1:7:-6.73;1:11:8.79;1:13:-5.94",
        "smiles": "*SC(=O)C[C@H]([NH3+])c1ccc(O)c(Cl)c1",
        "source": "Primary Database"
    },
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        "abbreviation": "OA-6129 A",
        "abstract_compound": null,
        "aliases": [
            "Name: OA-6129 A",
            "KEGG: C20813"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 59.29,
        "deltagerr": 2.85,
        "formula": "C20H30N3O7S",
        "id": "cpd31370",
        "inchikey": "AWQOXZYWBFPMRH-HSMVNMDESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.1883,
        "name": "OA-6129 A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.71;1:17:15.52;1:22:16.02;1:27:14.91;1:29:12.68",
        "pkb": "1:20:-2.01;1:27:-2.79;1:28:-6.06;1:29:-3.81",
        "smiles": "CC[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "OA-6129 C",
        "abstract_compound": null,
        "aliases": [
            "Name: OA-6129 C",
            "KEGG: C20814"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -348.53,
        "deltagerr": 2.42,
        "formula": "C20H29N3O11S2",
        "id": "cpd31371",
        "inchikey": "GRWWKENHBQJAML-VAECKANCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 553.14,
        "name": "OA-6129 C",
        "notes": [
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        ],
        "pka": "1:5:16.90;1:12:3.25;1:18:15.39;1:23:15.91;1:28:14.84;1:30:12.68;1:34:-1.62",
        "pkb": "1:21:-2.24;1:28:-2.79;1:30:-3.81",
        "smiles": "C[C@H](OS(=O)(=O)[O-])[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)C[C@H]12",
        "source": "Primary Database"
    },
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        "abbreviation": "MM 4550",
        "abstract_compound": null,
        "aliases": [
            "Name: MM 4550",
            "KEGG: C20815"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N2O9S2",
        "id": "cpd31372",
        "inchikey": "OIUMWDNCAIKVGD-CMIIRVISSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.0297,
        "name": "MM 4550",
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        "pka": "1:5:16.86;1:12:1.96;1:18:14.02;1:23:-2.03",
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        "smiles": "CC(=O)N/C=C/S(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Deacetyl MM 17880",
        "abstract_compound": null,
        "aliases": [
            "Name: Deacetyl MM 17880; NA 26975",
            "KEGG: C20816"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -217.14,
        "deltagerr": 1.93,
        "formula": "C11H15N2O7S2",
        "id": "cpd31373",
        "inchikey": "DQNRXGXUXNFASL-BBVRLYRLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.0399,
        "name": "Deacetyl MM 17880",
        "notes": [
            "GC",
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        ],
        "pka": "1:5:16.85;1:12:3.00;1:20:-1.85",
        "pkb": "1:9:-9.39;1:18:9.65",
        "smiles": "C[C@H](OS(=O)(=O)[O-])[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCC[NH3+])C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C20817",
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        "aliases": [
            "Name: C20817; Carbapenem biosynthesis intermediate 1",
            "KEGG: C20817"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C9H14N2O3S",
        "id": "cpd31374",
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        "mass": 230.0725,
        "name": "C20817",
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        "pka": "1:11:3.53",
        "pkb": "1:9:-2.67;1:15:9.71",
        "smiles": "[NH3+]CCSC1C[C@@H]2CC(=O)N2C1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C20818",
        "abstract_compound": null,
        "aliases": [
            "Name: C20818; Carbapenem biosynthesis intermediate 2",
            "KEGG: C20818"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.6,
        "deltagerr": 2.59,
        "formula": "C10H16N2O3S",
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        "mass": 244.0882,
        "name": "C20818",
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        "pka": "1:12:3.61",
        "pkb": "1:9:-2.43;1:16:9.71",
        "smiles": "CC1C(=O)N2C1CC(SCC[NH3+])C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C20819",
        "abstract_compound": null,
        "aliases": [
            "Name: C20819; Carbapenem biosynthesis intermediate 5",
            "KEGG: C20819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.76,
        "deltagerr": 2.61,
        "formula": "C11H18N2O3S",
        "id": "cpd31376",
        "inchikey": "OJZAYZYCCIMRRC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.1038,
        "name": "C20819",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.68",
        "pkb": "1:9:-2.25;1:17:9.71",
        "smiles": "CCC1C(=O)N2C1CC(SCC[NH3+])C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-Dihydrothienamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-Dihydrothienamycin",
            "KEGG: C20820"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.41,
        "deltagerr": 2.59,
        "formula": "C11H18N2O4S",
        "id": "cpd31377",
        "inchikey": "DMEPNWQBJCSHJH-UHFFFAOYSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.0987,
        "name": "2,3-Dihydrothienamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.54;1:15:15.00",
        "pkb": "1:9:-3.44;1:15:-2.80;1:18:9.71",
        "smiles": "CC(O)C1C(=O)N2C1CC(SCC[NH3+])C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C20821",
        "abstract_compound": null,
        "aliases": [
            "Name: C20821; Carbapenem biosynthesis intermediate 6",
            "KEGG: C20821"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.56,
        "deltagerr": 2.25,
        "formula": "C8H8NO3",
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        "inchikey": "ASNMOVGFVCNQKX-UHFFFAOYSA-M",
        "is_cofactor": 0,
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        "mass": 167.0582,
        "name": "C20821",
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            "EQU"
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        "pka": "1:11:3.79",
        "pkb": "1:9:-8.01",
        "smiles": "CC1C(=O)N2C(C(=O)[O-])=CCC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C20822",
        "abstract_compound": null,
        "aliases": [
            "Name: C20822; Carbapenem biosynthesis intermediate 3",
            "KEGG: C20822"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 41.01,
        "deltagerr": 2.41,
        "formula": "C10H14N2O3S",
        "id": "cpd31379",
        "inchikey": "KSIWNEBGZFZJRN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.0725,
        "name": "C20822",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.56",
        "pkb": "1:9:-0.96;1:16:9.71",
        "smiles": "C=C1C(=O)N2C1CC(SCC[NH3+])C2C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "C20823",
        "abstract_compound": null,
        "aliases": [
            "Name: C20823; Carbapenem biosynthesis intermediate 4",
            "KEGG: C20823"
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        "charge": 0,
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        "deltag": 61.57,
        "deltagerr": 2.42,
        "formula": "C11H16N2O3S",
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        "inchikey": "UEEANQLHOGGVHW-KXFIGUGUSA-N",
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        "linked_compound": null,
        "mass": 256.0882,
        "name": "C20823",
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        "pka": "1:12:3.63",
        "pkb": "1:9:-0.82;1:17:9.71",
        "smiles": "C/C=C1\\C(=O)N2C1CC(SCC[NH3+])C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Nitrobenzanthrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Nitro-7H-benzo[d,e]anthracen-7-one; 3-Nitrobenzanthrone",
            "KEGG: C20824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H9NO3",
        "id": "cpd31381",
        "inchikey": "QAJOWHGESRCVLY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.0582,
        "name": "3-Nitrobenzanthrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-7.55",
        "smiles": "O=C1c2ccccc2-c2ccc([N+](=O)[O-])c3cccc1c23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N'-Chitobiosyldiphosphodolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N'-Chitobiosyldiphosphodolichol",
            "KEGG: G00002"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31382",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "N,N'-Chitobiosyldiphosphodolichol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)2(GlcA)3(GlcNAc)2(Xyl)1(Ser)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)2(GlcA)3(GlcNAc)2(Xyl)1(Ser)1",
            "KEGG: G00165"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31383",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)2(GlcA)3(GlcNAc)2(Xyl)1(Ser)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Gal)2(GlcA)3(GlcNAc)3(Xyl)1(Ser)1",
        "abstract_compound": null,
        "aliases": [
            "Name: (Gal)2(GlcA)3(GlcNAc)3(Xyl)1(Ser)1",
            "KEGG: G13062"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31384",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(Gal)2(GlcA)3(GlcNAc)3(Xyl)1(Ser)1",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-His",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-His; L-isoleucyl-L-histidine",
            "MetaCyc: CPD-20359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.72,
        "deltagerr": 1.2,
        "formula": "C12H20N4O3",
        "id": "cpd31385",
        "inchikey": "QNBYCZTZNOVDMI-HGNGGELXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.315,
        "name": "Ile-His",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.90;1:16:13.54;1:19:3.59",
        "pkb": "1:13:8.51;1:15:6.55;1:17:-3.89",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-alpha-D-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-alpha-D-talose",
            "MetaCyc: CPD-15615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd31386",
        "inchikey": "SHZGCJCMOBCMKK-URLGYRAOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "6-deoxy-alpha-D-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.91;1:8:13.66;1:9:12.72;1:10:11.30",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.37",
        "smiles": "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "narcotine hemiacetal",
        "abstract_compound": null,
        "aliases": [
            "Name: narcotine hemiacetal",
            "MetaCyc: CPD-14833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.38,
        "deltagerr": 4.23,
        "formula": "C22H25NO7",
        "id": "cpd31387",
        "inchikey": "TZNFGVJRQISOHK-HVHHGIHYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.442,
        "name": "narcotine hemiacetal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:11.27",
        "pkb": "1:23:6.48;1:24:-4.43;1:25:-4.68;1:26:-5.13;1:27:-6.62;1:28:-5.47;1:29:-5.80;1:30:-6.16",
        "smiles": "COc1ccc2c(c1OC)C(O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-lxyl-PEN-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: a-lxyl-PEN-1:5; alpha-L-Xylp",
            "MetaCyc: A-LXYL-PEN-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31388",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-lxyl-PEN-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guanosine 3'-monophosphate 5'-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: guanosine 3'-monophosphate 5'-triphosphate; guanosine 5'-triphosphate,3'-monophosphate; pppGp",
            "MetaCyc: CPD-15835"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -936.8,
        "deltagerr": 2.76,
        "formula": "C10H12N5O17P4",
        "id": "cpd31389",
        "inchikey": "BNZARFMIWCTHFU-UUOKFMHZSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 597.115,
        "name": "guanosine 3'-monophosphate 5'-triphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.16;1:16:12.61;1:18:0.58;1:19:5.88;1:21:7.43;1:23:2.54;1:25:3.30;1:27:1.17",
        "pkb": "1:16:-3.87",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-propyne",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propyne; allylene; methyl acetylene; propyne",
            "MetaCyc: CPD-19558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 102.33,
        "deltagerr": 5.35,
        "formula": "C3H4",
        "id": "cpd31390",
        "inchikey": "MWWATHDPGQKSAR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 40.065,
        "name": "1-propyne",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C#CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4-hydroxy-5-phosphonopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4-hydroxy-5-phosphonopentanoate",
            "MetaCyc: CPD-16794"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -212.34,
        "deltagerr": 1.71,
        "formula": "C5H11NO6P",
        "id": "cpd31391",
        "inchikey": "LNSLSAKROUFKEI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.119,
        "name": "2-amino-4-hydroxy-5-phosphonopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.36;1:8:2.35;1:10:8.32;1:11:1.58",
        "pkb": "1:6:9.22;1:7:-2.84",
        "smiles": "[NH3+]C(CC(O)CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PET",
        "abstract_compound": null,
        "aliases": [
            "Name: PET; PET-P; PETE; PETP; Polyethylene_terephthalate; poly(ethylene terephthalate); polyethylene terephthalate",
            "MetaCyc: CPD-19188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H16O9R2",
        "id": "cpd31392",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "PET",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.23;1:22:-6.20;1:24:-7.02;1:25:-6.65;1:26:-7.46",
        "smiles": "*OCCOC(=O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O*)cc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protoemetine",
        "abstract_compound": null,
        "aliases": [
            "Name: protoemetine",
            "MetaCyc: CPD-14815"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.81,
        "deltagerr": 2.4,
        "formula": "C19H28NO3",
        "id": "cpd31393",
        "inchikey": "BBVFHYCHEWCGBH-KVULBXGLSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.435,
        "name": "protoemetine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.79",
        "pkb": "1:20:8.50;1:21:-6.97;1:22:-5.07;1:23:-5.76",
        "smiles": "CCC1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2CC1CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)-DKP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)-DKP; 3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)-diketopiperazine; 3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)piperazine-2,5-dione",
            "MetaCyc: CPD-17047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.81,
        "deltagerr": 3.08,
        "formula": "C22H30N6O9S2",
        "id": "cpd31394",
        "inchikey": "CHBULTTUDAIWDP-HCIHMXRSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.634,
        "name": "3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)-DKP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:14.00;1:26:13.38;1:27:10.66;1:28:9.93;1:31:3.45;1:33:2.85",
        "pkb": "1:23:7.72;1:24:7.12",
        "smiles": "[NH3+][C@@H](CS[C@@]1(CO)NC(=O)[C@@](Cc2ccccc2)(SC[C@H]([NH3+])C(=O)NCC(=O)[O-])NC1=O)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-butenylnitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-butenylnitrile; allylcyanide",
            "MetaCyc: CPD-19505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.79,
        "deltagerr": 4.94,
        "formula": "C4H5N",
        "id": "cpd31395",
        "inchikey": "SJNALLRHIVGIBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 67.09,
        "name": "3-butenylnitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-geranylflaviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-geranylflaviolin",
            "MetaCyc: CPD-16657"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.7,
        "deltagerr": 4.15,
        "formula": "C20H21O5",
        "id": "cpd31396",
        "inchikey": "FWXGFZYOLNDRLJ-KPKJPENVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.391,
        "name": "3-geranylflaviolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.03;1:22:9.35;1:24:5.10",
        "pkb": "1:21:-6.67;1:22:-6.06;1:23:-7.71;1:24:-5.49;1:25:-9.56",
        "smiles": "CC(C)=CCC/C(C)=C/CC1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxycyclohepta-1,4,6-triene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxycyclohepta-1,4,6-triene-1-carboxylate",
            "MetaCyc: CPD0-2559"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -23.68,
        "deltagerr": 1.71,
        "formula": "C8H7O3",
        "id": "cpd31397",
        "inchikey": "FIQAFBCVOCRLKV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.141,
        "name": "2-hydroxycyclohepta-1,4,6-triene-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.60;1:11:4.01",
        "pkb": "1:9:-6.15",
        "smiles": "O=C([O-])C1=C(O)CC=CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FK228",
        "abstract_compound": null,
        "aliases": [
            "Name: FK228; FR901228; romidepsin",
            "MetaCyc: CPD-18206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H36N4O6S2",
        "id": "cpd31398",
        "inchikey": "OHRURASPPZQGQM-GCCNXGTGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.692,
        "name": "FK228",
        "notes": [
            "GC"
        ],
        "pka": "1:17:18.27;1:25:13.89;1:26:10.67;1:27:12.12;1:28:11.22",
        "pkb": "1:29:-1.71;1:30:-0.54;1:32:-4.26",
        "smiles": "C/C=C1\\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-N-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl]benzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-N-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl]benzamide; pseudomonine",
            "MetaCyc: CPD-20999"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -54.04,
        "deltagerr": 2.24,
        "formula": "C16H19N4O4",
        "id": "cpd31399",
        "inchikey": "XYEWTJQWOJBDBL-HZMBPMFUSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.343,
        "name": "2-hydroxy-N-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl]benzamide",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.37;1:18:12.95;1:19:15.97;1:21:8.20",
        "pkb": "1:17:6.73;1:21:-6.23;1:22:-1.77;1:24:-5.09",
        "smiles": "C[C@@H]1ON(CCc2c[nH+]c[nH]2)C(=O)[C@H]1NC(=O)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium",
            "MetaCyc: CPD-15052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H12O6",
        "id": "cpd31400",
        "inchikey": "XFDQJKDGGOEYPI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.259,
        "name": "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:7.81;1:18:8.74;1:19:6.82;1:20:6.01",
        "pkb": "1:17:-5.87;1:18:-5.20;1:19:-5.97;1:20:-6.41;1:21:-4.90",
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-(6\"-O-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-(6\"-O-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14978"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -358.01,
        "deltagerr": 4.05,
        "formula": "C30H25O14",
        "id": "cpd31401",
        "inchikey": "NBAZENYUDPJQIH-DVQXAVRRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.527,
        "name": "quercetin 3-O-(6\"-O-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:9.47;1:32:6.37;1:33:8.60;1:34:11.84;1:35:7.86;1:37:13.24;1:39:14.74;1:40:12.42",
        "pkb": "1:31:-5.95;1:32:-7.70;1:33:-6.74;1:34:-6.32;1:35:-6.40;1:37:-3.65;1:39:-3.68;1:40:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(indol-3-yl)acryloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(indol-3-yl)acryloyl-CoA",
            "MetaCyc: CPD-21497"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -705.3,
        "deltagerr": 4.05,
        "formula": "C32H39N8O17P3S",
        "id": "cpd31402",
        "inchikey": "LQFMEOXXQRDBPP-BTOWARJYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.685,
        "name": "3-(indol-3-yl)acryloyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5,7-tetrabromobenzofuro[3,2-b]pyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,7-tetrabromobenzofuro[3,2-b]pyrrole",
            "MetaCyc: CPD-20586"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H3Br4NO",
        "id": "cpd31403",
        "inchikey": "ICCCQEGUOIWMQK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.756,
        "name": "2,3,5,7-tetrabromobenzofuro[3,2-b]pyrrole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:9.07",
        "pkb": "1:16:-2.79",
        "smiles": "Brc1cc(Br)c2oc3c(Br)c(Br)[nH]c3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4Z)-2-chloro-3-hydroxyhexa-2,4-dienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-chloro-3-hydroxyhexa-2,4-dienedioate",
            "MetaCyc: CPD-19733"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -166.0,
        "deltagerr": 1.23,
        "formula": "C6H3ClO5",
        "id": "cpd31404",
        "inchikey": "KHWHQPFTGLTZEN-NWJCXACMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.54,
        "name": "(2Z,4Z)-2-chloro-3-hydroxyhexa-2,4-dienedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:8.44;1:9:3.72;1:11:2.76",
        "pkb": "1:8:-7.10",
        "smiles": "O=C([O-])/C=C\\C(O)=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxy-6-methylbenzimidazole ribotide phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxy-6-methylbenzimidazole ribotide phosphate; N1-(5'-phospho-alpha-D-ribosyl)-5-methoxy-6-methylbenzimidazole; [(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methoxy-6-methyl-1,3-benzodiazol-1-yl)oxolan-2-yl]methyl phosphate",
            "MetaCyc: CPD-20832"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.04,
        "deltagerr": 2.17,
        "formula": "C14H17N2O8P",
        "id": "cpd31405",
        "inchikey": "HBLUKSDNXBXTNX-SYQHCUMBSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.271,
        "name": "5-methoxy-6-methylbenzimidazole ribotide phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.98;1:18:12.46;1:19:1.22;1:21:6.47",
        "pkb": "1:15:5.84;1:17:-3.67;1:18:-3.85;1:22:-6.08;1:24:-4.66",
        "smiles": "COc1cc2ncn([C@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-(4-hydroxyphenyl)-N-(sulfonatooxy)ethenimidothioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-(4-hydroxyphenyl)-N-(sulfonatooxy)ethenimidothioate",
            "MetaCyc: CPD-20055"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -117.76,
        "deltagerr": 4.41,
        "formula": "C8H7NO5S2",
        "id": "cpd31406",
        "inchikey": "ZTPMQVNUISITTG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.275,
        "name": "(E)-2-(4-hydroxyphenyl)-N-(sulfonatooxy)ethenimidothioate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.50;1:13:-3.78;1:15:5.40",
        "pkb": "1:9:0.02;1:10:-5.96",
        "smiles": "O=S(=O)([O-])O/N=C(/[S-])Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexanoylholothin",
        "abstract_compound": null,
        "aliases": [
            "Name: hexanoylholothin; xenorhabdin IV",
            "MetaCyc: CPD-17945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.69,
        "deltagerr": 2.65,
        "formula": "C12H16N2O2S2",
        "id": "cpd31407",
        "inchikey": "ZXLPBBAXZZCKNU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.391,
        "name": "hexanoylholothin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:12.47",
        "pkb": "1:15:-9.34;1:16:-4.62",
        "smiles": "CCCCCC(=O)Nc1c2sscc-2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isorhamnetin 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isorhamnetin 7-O-glucoside; isorhamnetin 7-glucoside",
            "MetaCyc: CPD-14972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -329.61,
        "deltagerr": 3.37,
        "formula": "C22H22O12",
        "id": "cpd31408",
        "inchikey": "YCUNOXSUHVGZRI-XMHBHJPISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.409,
        "name": "isorhamnetin 7-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.03;1:24:8.76;1:25:7.09;1:26:13.20;1:28:14.42;1:29:10.36;1:30:12.21",
        "pkb": "1:23:-2.98;1:24:-5.55;1:25:-6.45;1:26:-3.65;1:28:-3.68;1:29:-3.96;1:30:-3.95;1:34:-4.40",
        "smiles": "COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GSNHOH",
        "abstract_compound": null,
        "aliases": [
            "Name: GSNHOH; S-(hydroxysulfenamide)glutathione",
            "MetaCyc: CPD-19217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -242.44,
        "deltagerr": 1.97,
        "formula": "C10H17N4O7S",
        "id": "cpd31409",
        "inchikey": "ZOIIDZWLSVVTGQ-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.327,
        "name": "GSNHOH",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:14.38;1:13:12.22;1:17:3.05;1:20:1.32;1:21:15.46",
        "pkb": "1:11:9.31;1:14:4.13;1:21:-2.62",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSNO)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-N-[(2S)-1-phenylpropan-2-yl]hydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-N-[(2S)-1-phenylpropan-2-yl]hydroxylamine",
            "MetaCyc: CPD-20961"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.9,
        "deltagerr": 1.41,
        "formula": "C10H15NO",
        "id": "cpd31410",
        "inchikey": "PCDVFYKROPOLBF-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.235,
        "name": "N-methyl-N-[(2S)-1-phenylpropan-2-yl]hydroxylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.58",
        "pkb": "1:11:3.71;1:12:-2.55",
        "smiles": "C[C@@H](Cc1ccccc1)N(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aurachin B",
        "abstract_compound": null,
        "aliases": [
            "Name: aurachin B",
            "MetaCyc: CPD-15910"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 89.66,
        "deltagerr": 3.07,
        "formula": "C25H32NO2",
        "id": "cpd31411",
        "inchikey": "ZNSLRZHNFFXDSE-YEFHWUCQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.541,
        "name": "aurachin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:6.23",
        "pkb": "1:27:-6.63;1:28:3.51",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])c(C)[n+]([O-])c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,3'R,6'R)-4-ketolutein",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,3'R,6'R)-4-ketolutein; 4-keto-lutein; fritschiellaxanthin",
            "MetaCyc: CPD-14883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.25,
        "deltagerr": 5.68,
        "formula": "C40H54O3",
        "id": "cpd31412",
        "inchikey": "JKMGDISLOMKFOX-REGUREBTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.865,
        "name": "(3S,3'R,6'R)-4-ketolutein",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.22;1:42:13.37",
        "pkb": "1:41:-1.39;1:42:-3.51;1:43:-5.49",
        "smiles": "CC1=C[C@H](O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urolithin M5",
        "abstract_compound": null,
        "aliases": [
            "Name: urolithin M5",
            "MetaCyc: CPD-20716"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -194.73,
        "deltagerr": 3.21,
        "formula": "C13H7O7",
        "id": "cpd31413",
        "inchikey": "ZELMDXUEWHBWPN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.202,
        "name": "urolithin M5",
        "notes": [
            "GC"
        ],
        "pka": "1:14:7.91;1:15:8.79;1:16:13.57;1:17:12.90;1:18:7.06",
        "pkb": "1:14:-7.57;1:15:-7.24;1:16:-6.73;1:17:-4.69;1:18:-7.36;1:19:-7.07",
        "smiles": "O=c1oc2c(O)c(O)ccc2c2c([O-])c(O)c(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "andilesin D",
        "abstract_compound": null,
        "aliases": [
            "Name: andilesin D",
            "MetaCyc: CPD-17337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H30O6",
        "id": "cpd31414",
        "inchikey": "MLOIPFPOSFHITC-NPEZIVKXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.508,
        "name": "andilesin D",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.86",
        "pkb": "1:26:-6.60;1:27:-8.66;1:28:-7.17;1:29:-7.78",
        "smiles": "CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@]3(CC[C@@H]12)[C@@]41COC(=O)[C@H]1C5=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferulenol",
        "abstract_compound": null,
        "aliases": [
            "Name: ferulenol",
            "MetaCyc: CPD-21309"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.06,
        "deltagerr": 2.57,
        "formula": "C24H29O3",
        "id": "cpd31415",
        "inchikey": "PRSOPHSUKXJKIM-CFBAGHHKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.499,
        "name": "ferulenol",
        "notes": [
            "GC"
        ],
        "pka": "1:26:5.71",
        "pkb": "1:25:-8.21;1:26:-6.86;1:27:-5.52",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])oc2ccccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bilirubin-III alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: bilirubin-III alpha",
            "MetaCyc: CPD-20933"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -3.16,
        "deltagerr": 7.16,
        "formula": "C33H34N4O6",
        "id": "cpd31416",
        "inchikey": "OQNSGJHDCGJNHV-IFADSCNNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.655,
        "name": "bilirubin-III alpha",
        "notes": [
            "GC"
        ],
        "pka": "1:34:17.41;1:35:18.22;1:36:10.75;1:37:11.35;1:39:4.01;1:41:4.62",
        "pkb": "1:42:-2.73;1:43:-3.33",
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\\NC(=O)C(C=C)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-glucosyl-indol-3-yl formamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-glucosyl-indol-3-yl formamide; 4OGlcI3F",
            "MetaCyc: CPD-21174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -174.51,
        "deltagerr": 2.28,
        "formula": "C15H18N2O7",
        "id": "cpd31417",
        "inchikey": "BHRTYNWMRMHZNF-TVKJYDDYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.316,
        "name": "4-O-beta-D-glucosyl-indol-3-yl formamide",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.26;1:17:13.79;1:18:15.05;1:20:13.11;1:21:14.48;1:22:12.19",
        "pkb": "1:18:-2.98;1:19:-4.78;1:20:-3.65;1:21:-3.68;1:22:-3.95;1:24:-4.17",
        "smiles": "O=CNc1c[nH]c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-tetradec-11-en-1-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-tetradec-11-en-1-yl acetate; (11Z)-tetradecen-1-yl acetate; cis-tetradec-11-en-1-yl acetate",
            "MetaCyc: CPD-17808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 253.75,
        "deltagerr": 1.26,
        "formula": "C16H30O2",
        "id": "cpd31418",
        "inchikey": "YJINQJFQLQIYHX-PLNGDYQASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.412,
        "name": "(11Z)-tetradec-11-en-1-yl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-6.99",
        "smiles": "CC/C=C\\CCCCCCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[N'-(2,3-dihydroxybenzoyl)arginyl]serine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[N'-(2,3-dihydroxybenzoyl)arginyl]serine; vanchrobactin",
            "MetaCyc: CPD-21007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.63,
        "deltagerr": 2.55,
        "formula": "C16H23N5O7",
        "id": "cpd31419",
        "inchikey": "LXNCWECCTQQXPQ-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.387,
        "name": "N-[N'-(2,3-dihydroxybenzoyl)arginyl]serine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:12.87;1:23:11.53;1:24:8.28;1:27:2.84",
        "pkb": "1:18:12.10;1:19:-1.00;1:23:-6.33;1:24:-6.56",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3-isobutanoyl-4-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3-isobutanoyl-4-isovalerate",
            "MetaCyc: CPD-19023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.95,
        "deltagerr": 1.43,
        "formula": "C21H36O13",
        "id": "cpd31420",
        "inchikey": "ADCQBVGFARUXKA-CAHKLHCGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.508,
        "name": "sucrose-3-isobutanoyl-4-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.00;1:23:14.47;1:24:13.39;1:26:13.92;1:27:12.49;1:28:11.89",
        "pkb": "1:22:-2.98;1:23:-2.98;1:24:-3.46;1:26:-3.69;1:27:-3.97;1:28:-4.04;1:30:-4.11;1:33:-4.71",
        "smiles": "CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OC(=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-dideoxy-1,4-imino-D-mannitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-dideoxy-1,4-imino-D-mannitol",
            "MetaCyc: CPD-20281"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -135.42,
        "deltagerr": 1.02,
        "formula": "C6H14NO4",
        "id": "cpd31421",
        "inchikey": "RVNSAAIWCWTCTJ-ARQDHWQXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.173,
        "name": "1,4-dideoxy-1,4-imino-D-mannitol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.68;1:9:14.82;1:10:13.86;1:11:13.16",
        "pkb": "1:7:9.04;1:8:-2.96;1:9:-3.33;1:10:-3.35;1:11:-3.46",
        "smiles": "OC[C@@H](O)[C@@H]1[NH2+]C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacteriochlorophyllide g",
        "abstract_compound": null,
        "aliases": [
            "Name: bacteriochlorophyllide g",
            "MetaCyc: CPD-18886"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H35MgN4O5",
        "id": "cpd31422",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.967,
        "name": "bacteriochlorophyllide g",
        "notes": [
            "GC"
        ],
        "pka": "1:31:12.57;1:41:3.87",
        "pkb": "1:42:-8.19;1:43:-7.13",
        "smiles": "C=Cc1c(C)c2n3c1C=C1[C@H](C)/C(=C\\C)C4=Cc5c(C)c6c7n5[Mg]3(~N41)~N1C(=C2)[C@@H](C)[C@H](CCC(=O)[O-])C1=C7[C@@H](C(=O)OC)C6=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(aminooxymethyl)-6-bromphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(aminooxymethyl)-6-bromphenol; 4-bromo-3-hydroxybenzyloxyamine; NSD-1055; brocresine",
            "MetaCyc: CPD-15233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.9,
        "deltagerr": 1.72,
        "formula": "C7H8BrNO2",
        "id": "cpd31423",
        "inchikey": "QNWOSJAGFSUDFE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.05,
        "name": "3-(aminooxymethyl)-6-bromphenol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:7.99",
        "pkb": "1:9:4.00;1:10:-6.69",
        "smiles": "NOCc1ccc(Br)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(beta-D-ribofuranosyl)hydroxybenzene 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(beta-D-ribofuranosyl)hydroxybenzene 5'-phosphate; beta-RAH-P",
            "MetaCyc: CPD-16964"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -230.17,
        "deltagerr": 0.79,
        "formula": "C11H13O8P",
        "id": "cpd31424",
        "inchikey": "PXLPZQRJCCAXJV-DBIOUOCHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.193,
        "name": "4-(beta-D-ribofuranosyl)hydroxybenzene 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.47;1:13:12.77;1:14:14.20;1:15:1.23;1:17:6.25",
        "pkb": "1:12:-5.96;1:13:-3.65;1:14:-3.65;1:19:-4.25",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](c2ccc(O)cc2)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-episcalar-16-ene-6alpha,19-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-episcalar-16-ene-6alpha,19-diol",
            "MetaCyc: CPD-16976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.88,
        "deltagerr": 9.6,
        "formula": "C25H42O2",
        "id": "cpd31425",
        "inchikey": "PYBHYBGVRYAEGF-WKULGTSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.606,
        "name": "18-episcalar-16-ene-6alpha,19-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.55",
        "pkb": "1:26:-1.28;1:27:-0.16",
        "smiles": "CC1=CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4[C@@H](O)C[C@@]23C)[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione; 11-dehydro-15-oxo spinosyn macrolactone",
            "MetaCyc: CPD-14628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 259.74,
        "deltagerr": 5.47,
        "formula": "C24H34O5",
        "id": "cpd31426",
        "inchikey": "JEKALMRMHDPSQK-UFLMJPHWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.53,
        "name": "(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:18.46;1:27:14.78",
        "pkb": "1:25:-1.28;1:26:-4.71;1:27:-2.90;1:28:-6.82",
        "smiles": "CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/C=C\\C[C@H](O)C/C=C/C=C/C=C/C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-D-iduronate",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-D-iduronate",
            "MetaCyc: CPD-21251"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -259.18,
        "deltagerr": 0.82,
        "formula": "C6H9O7",
        "id": "cpd31427",
        "inchikey": "IAJILQKETJEXLJ-LECHCGJUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.133,
        "name": "aldehydo-D-iduronate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:14.04;1:8:13.06;1:10:15.17;1:11:12.27;1:12:3.24",
        "pkb": "1:7:-7.63;1:8:-3.89;1:9:-3.69;1:10:-3.73;1:11:-4.25",
        "smiles": "O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-phenylalanyl-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-phenylalanyl-L-serine; Phe-Ser",
            "MetaCyc: CPD-20386"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.25,
        "deltagerr": 0.83,
        "formula": "C12H16N2O4",
        "id": "cpd31428",
        "inchikey": "ROHDXJUFQVRDAV-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.269,
        "name": "L-phenylalanyl-L-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.85;1:15:15.11;1:17:3.55",
        "pkb": "1:13:8.01;1:15:-2.86;1:16:-4.69",
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7E,10Z,13Z,15Z,17R,19Z)-17-hydroxydocosa 4,7,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7E,10Z,13Z,15Z,17R,19Z)-17-hydroxydocosa 4,7,10,13,15,19-hexaenoate; 17R-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoate; 17R-hydroxydocosahexaenoate",
            "MetaCyc: CPD-17452"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.83,
        "deltagerr": 2.24,
        "formula": "C22H31O3",
        "id": "cpd31429",
        "inchikey": "SWTYBBUBEPPYCX-NGHKTGSUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.485,
        "name": "(4Z,7E,10Z,13Z,15Z,17R,19Z)-17-hydroxydocosa 4,7,10,13,15,19-hexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:4.89",
        "pkb": "1:23:-1.61",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-5'-3-(aminopropyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-5'-3-(aminopropyl)phosphonate",
            "MetaCyc: CPD-15966"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H21N4O10P2",
        "id": "cpd31430",
        "inchikey": "OGKREJFVUHDHTP-QCNRFFRDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.266,
        "name": "CMP-5'-3-(aminopropyl)phosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:19.22;1:17:14.03;1:18:12.56;1:20:1.92;1:23:3.24",
        "pkb": "1:13:10.20;1:15:4.34;1:17:-3.66;1:18:-3.79;1:25:-4.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-[1-D-ribitylphospho-(2R)-1-glycerophospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-[1-D-ribitylphospho-(2R)-1-glycerophospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Rib-ol-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
            "MetaCyc: CPD-19307"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1069.44,
        "deltagerr": 6.85,
        "formula": "C79H132N2O29P4",
        "id": "cpd31431",
        "inchikey": "KFPAGFLTIOIHLD-GPQIZLBOSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1697.803,
        "name": "4-O-[1-D-ribitylphospho-(2R)-1-glycerophospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:80:11.95;1:81:12.44;1:90:13.02;1:92:13.57;1:94:1.81;1:96:1.34;1:98:3.21;1:99:2.27",
        "pkb": "1:90:-3.63;1:92:-3.54",
        "smiles": "CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-3'-hydroxylarreatricin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-3'-hydroxylarreatricin",
            "MetaCyc: CPD-14401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.69,
        "deltagerr": 1.89,
        "formula": "C18H20O4",
        "id": "cpd31432",
        "inchikey": "HKSHEXWQPGOEAT-ZKINDDDQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.354,
        "name": "(+)-3'-hydroxylarreatricin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:9.02;1:20:12.67;1:21:9.66",
        "pkb": "1:19:-5.96;1:20:-6.29;1:21:-6.30;1:22:-4.23",
        "smiles": "C[C@@H]1[C@H](c2ccc(O)cc2)O[C@@H](c2ccc(O)c(O)c2)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z)-hexadec-6-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z)-hexadec-6-enoate; (6Z)-hexadecenoate; 16:1, n-10, cis-6 hexadecenoate; delta6-hexadecenoate; sapienate",
            "MetaCyc: CPD-14393"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.17,
        "deltagerr": 1.24,
        "formula": "C16H29O2",
        "id": "cpd31433",
        "inchikey": "NNNVXFKZMRGJPM-KHPPLWFESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.404,
        "name": "(6Z)-hexadec-6-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.89",
        "pkb": "",
        "smiles": "CCCCCCCCC/C=C\\CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil",
            "MetaCyc: CPD-20724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -172.81,
        "deltagerr": 4.27,
        "formula": "C16H22N4O7",
        "id": "cpd31434",
        "inchikey": "XETIGMNRSOUDLK-USDBNLMRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.372,
        "name": "5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:12.83;1:20:14.61;1:21:15.87;1:22:10.82;1:23:9.48;1:24:13.84;1:25:15.14",
        "pkb": "1:17:4.94;1:21:-2.97;1:22:-5.96;1:23:-3.46;1:24:-3.52;1:25:-3.63",
        "smiles": "NC1(Cc2ccc(O)cc2)C(=O)NC(=O)N/C1=N/C[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-16-(3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyloxy)hexadecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-16-(3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyloxy)hexadecanoic acid; 16-sinapoyloxypalmitate; omega-sinapoyloxypalmitate",
            "MetaCyc: CPD-14765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 181.92,
        "deltagerr": 2.35,
        "formula": "C27H41O7",
        "id": "cpd31435",
        "inchikey": "BTZKCJJXILZIFU-ISLYRVAYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.617,
        "name": "(E)-16-(3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyloxy)hexadecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:4.95;1:31:9.29",
        "pkb": "1:30:-6.83;1:31:-5.42;1:32:-4.60;1:33:-5.22",
        "smiles": "COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "porphyra-334",
        "abstract_compound": null,
        "aliases": [
            "Name: porphyra-334",
            "MetaCyc: CPD-18783"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -217.46,
        "deltagerr": 4.1,
        "formula": "C14H20N2O8",
        "id": "cpd31436",
        "inchikey": "VIZAVBQHHMQOQF-FCDTZTNESA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.321,
        "name": "porphyra-334",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.22;1:17:15.38;1:18:14.62;1:20:4.24;1:22:2.91;1:23:13.62",
        "pkb": "1:16:3.66;1:17:-3.08;1:18:-3.06;1:23:-3.34",
        "smiles": "COC1=C(NCC(=O)[O-])C[C@@](O)(CO)C/C1=N\\[C@H](C(=O)[O-])[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "olivoretin E",
        "abstract_compound": null,
        "aliases": [
            "Name: olivoretin E",
            "MetaCyc: CPD-18343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H43N3O2",
        "id": "cpd31437",
        "inchikey": "IKXWBYYIFHCADB-JERLRFNLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.678,
        "name": "olivoretin E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:17.45;1:31:13.13",
        "pkb": "1:32:-0.47;1:33:-3.32;1:34:-4.43",
        "smiles": "C=C[C@@]1(C)CCC(CCCC)c2c1cc1c3c(c[nH]c23)C[C@@H](COC)NC(=O)[C@H](C(C)C)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-muramoyl-(L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine)",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-muramoyl-(L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine); NAM-(L-Ala-D-isoGlu-L-Lys-D-Ala-D-Ala); NAM-pentapeptide",
            "MetaCyc: CPD-20756"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -502.18,
        "deltagerr": 4.36,
        "formula": "C31H52N7O15",
        "id": "cpd31438",
        "inchikey": "MBCLXTFCHVFVJA-MRABDYSASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 762.79,
        "name": "N-acetyl-muramoyl-(L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine)",
        "notes": [
            "GC"
        ],
        "pka": "1:33:12.05;1:34:12.57;1:35:14.27;1:38:13.54;1:47:3.67;1:50:3.05;1:51:11.50",
        "pkb": "1:32:10.18;1:51:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(S)-1-aminoethyl]phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(S)-1-aminoethyl]phosphonate",
            "MetaCyc: CPD0-2521"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -209.82,
        "deltagerr": 0.52,
        "formula": "C2H7NO3P",
        "id": "cpd31439",
        "inchikey": "UIQSKEDQPSEGAU-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.056,
        "name": "[(S)-1-aminoethyl]phosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-0.24;1:6:6.93",
        "pkb": "1:3:10.18",
        "smiles": "C[C@@H]([NH3+])P(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-dihydro-9-dimethylallylphenazine 1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate",
            "MetaCyc: CPD-16649"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 194.82,
        "deltagerr": 2.14,
        "formula": "C18H17N2O2",
        "id": "cpd31440",
        "inchikey": "FDBMKUZJJZNEBJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.344,
        "name": "5,10-dihydro-9-dimethylallylphenazine 1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.57;1:20:14.72;1:21:4.51",
        "pkb": "1:19:-0.40;1:20:-5.60",
        "smiles": "CC(C)=CCc1cccc2c1Nc1c(cccc1C(=O)[O-])N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a nascent peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
        "abstract_compound": null,
        "aliases": [
            "Name: a nascent peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
            "MetaCyc: CPD-17932"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C129H201N14O47P2R3",
        "id": "cpd31441",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a nascent peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
        "notes": [
            "GC"
        ],
        "pka": "1:166:4.30;1:168:1.51;1:170:3.89;1:171:3.57;1:173:3.25;1:177:2.85;1:179:2.09",
        "pkb": "1:130:9.53",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O*)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]3NC(C)=O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]2NC(C)=O)C(=O)[O-])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C30 mycocerosyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: C30 mycocerosyl-CoA",
            "MetaCyc: CPD-18576"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 152.32,
        "deltagerr": 3.4,
        "formula": "C51H90N7O17P3S",
        "id": "cpd31442",
        "inchikey": "XDTYJHCXTLRSAO-NLRWLONQSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1198.29,
        "name": "C30 mycocerosyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:60:12.61;1:64:0.92;1:66:5.94;1:67:0.83;1:69:3.27",
        "pkb": "1:55:4.89;1:56:-7.46;1:57:-1.06;1:60:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-N,N-dihydroxy-nocardicin c",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-N,N-dihydroxy-nocardicin c",
            "MetaCyc: CPD-19208"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -256.51,
        "deltagerr": 2.48,
        "formula": "C23H25N4O10",
        "id": "cpd31443",
        "inchikey": "RVRAGZFNIPPIHR-FCGDIQPGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.471,
        "name": "2'-N,N-dihydroxy-nocardicin c",
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        ],
        "pka": "1:25:11.87;1:28:9.69;1:31:1.86;1:33:3.15;1:35:15.08",
        "pkb": "1:24:9.06;1:27:-0.43;1:28:-5.96;1:35:-2.66;1:36:-2.66",
        "smiles": "[NH3+][C@H](CCOc1ccc([C@H](C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)N(O)O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-ibuprofenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-ibuprofenoyl-CoA",
            "MetaCyc: CPD-19079"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -261.83,
        "deltagerr": 2.29,
        "formula": "C34H48N7O17P3S",
        "id": "cpd31444",
        "inchikey": "ZWOQHSZKILPKKA-MIXAKNBRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 951.771,
        "name": "(2S)-ibuprofenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:43:-3.87",
        "smiles": "CC(C)Cc1ccc([C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate",
            "MetaCyc: CPD-20855"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H95CoN18O21P2",
        "id": "cpd31445",
        "inchikey": "PAQVRHOJPMQAHE-KHWGXDHISA-J",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1645.506,
        "name": "Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:74:8.64;1:82:12.58;1:83:0.93;1:85:6.27;1:87:1.12",
        "pkb": "1:74:-5.62;1:82:-3.87;1:105:4.90;1:106:-7.46;1:107:-1.05",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]6O)n6c[n+](c9cc(O)ccc96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oxypurinol",
        "abstract_compound": null,
        "aliases": [
            "Name: alloxanthine; oxypurinol",
            "MetaCyc: CPD-21304"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.73,
        "deltagerr": 2.67,
        "formula": "C5H3N4O2",
        "id": "cpd31446",
        "inchikey": "HXNFUBHNUDHIGC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.112,
        "name": "Oxypurinol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.66;1:8:10.85;1:9:6.77",
        "pkb": "1:6:-1.01;1:10:-9.72",
        "smiles": "O=c1[nH]c(=O)c2cn[n-]c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "notoamide D",
        "abstract_compound": null,
        "aliases": [
            "Name: notoamide D",
            "MetaCyc: CPD-17361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.78,
        "deltagerr": 7.32,
        "formula": "C26H31N3O4",
        "id": "cpd31447",
        "inchikey": "ZPTMKNVJQZMLNE-SSQYTKQRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.549,
        "name": "notoamide D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:19.57;1:18:19.47;1:27:11.75;1:32:13.31",
        "pkb": "1:27:0.29;1:30:-4.80;1:31:-3.48;1:32:-3.73;1:33:-5.52",
        "smiles": "C=CC(C)(C)[C@@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-hex-3-en-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-hex-3-en-1-ol",
            "MetaCyc: CPD-21242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.42,
        "deltagerr": 0.44,
        "formula": "C6H12O",
        "id": "cpd31448",
        "inchikey": "UFLHIIWVXFIJGU-ONEGZZNKSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.16,
        "name": "(3E)-hex-3-en-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.79",
        "pkb": "1:7:-2.02",
        "smiles": "CC/C=C/CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-TNP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-TNP; 2,4,6-trinitrophenol; 2-hydroxy-1,3,5-trinitrobenzene; picrate; picric acid",
            "MetaCyc: CPD-17566"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H2N3O7",
        "id": "cpd31449",
        "inchikey": "OXNIZHLAWKMVMX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.098,
        "name": "2,4,6-TNP",
        "notes": [
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        "pka": "1:1:16.70;1:10:2.34",
        "pkb": "1:10:-8.68",
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyladenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyladenosine",
            "MetaCyc: CPD-19525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.75,
        "deltagerr": 3.95,
        "formula": "C11H15N5O4",
        "id": "cpd31450",
        "inchikey": "RIFDKYBNWNPCQK-IOSLPCCCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.271,
        "name": "3-methyladenosine",
        "notes": [
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        ],
        "pka": "1:17:14.78;1:18:13.89;1:19:12.45",
        "pkb": "1:12:-5.36;1:13:2.15;1:14:5.82;1:17:-2.98;1:18:-3.67;1:19:-3.85;1:20:-4.69",
        "smiles": "Cn1cnc(=N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-4-one",
            "MetaCyc: CPD-18139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.74,
        "deltagerr": 2.68,
        "formula": "C8H5NO",
        "id": "cpd31451",
        "inchikey": "KCKIKSJECTZLJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.134,
        "name": "indol-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:5.77",
        "smiles": "O=C1C=CC=C2N=CC=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R,5R)-benzo[a]pyrene-trans-4,5-dihydrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,5R)-benzo[a]pyrene-trans-4,5-dihydrodiol",
            "MetaCyc: CPD-20310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H14O2",
        "id": "cpd31452",
        "inchikey": "OYOQHRXJXXTZII-WOJBJXKFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.329,
        "name": "(4R,5R)-benzo[a]pyrene-trans-4,5-dihydrodiol",
        "notes": [
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        ],
        "pka": "1:21:14.54;1:22:13.10",
        "pkb": "1:21:-3.49;1:22:-3.51",
        "smiles": "O[C@@H]1c2cccc3ccc4c5ccccc5cc(c4c23)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyridin-1-ium-3-thioamide-5-thiocarboxylate mononucleotide Ni pincer complex",
        "abstract_compound": null,
        "aliases": [
            "Name: pyridin-1-ium-3-thioamide-5-thiocarboxylate mononucleotide Ni pincer complex",
            "MetaCyc: CPD-18436"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12NNiO9PS2",
        "id": "cpd31453",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.014,
        "name": "pyridin-1-ium-3-thioamide-5-thiocarboxylate mononucleotide Ni pincer complex",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.89;1:14:13.70;1:15:11.72;1:19:1.21;1:20:4.10",
        "pkb": "1:14:-3.73;1:15:-4.22;1:16:6.24;1:22:-4.56",
        "smiles": "O=C1S[Ni]2c3c1c[n+]([C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)cc3C(O)=S~2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-alpha-L-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-alpha-L-rhamnoside; p-nitrophenyl-alpha-L-rhamnopyranoside; p-nitrophenyl-alpha-L-rhamnoside; pNP-alpha-L-rhamnoside",
            "MetaCyc: CPD-17496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO7",
        "id": "cpd31454",
        "inchikey": "YILIDCGSXCGACV-UOAXWKJLSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.253,
        "name": "4-nitrophenyl-alpha-L-rhamnoside",
        "notes": [
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            "EQ"
        ],
        "pka": "1:14:13.27;1:15:14.75;1:16:12.21",
        "pkb": "1:14:-3.61;1:15:-3.68;1:16:-3.95;1:19:-4.29;1:20:-5.38",
        "smiles": "C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fuscofusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: fuscofusarin",
            "MetaCyc: CPD-18248"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -225.09,
        "deltagerr": 5.88,
        "formula": "C30H18O11",
        "id": "cpd31455",
        "inchikey": "IYXVLWPSMYUNNQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.481,
        "name": "fuscofusarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:6.53;1:35:7.73;1:36:5.92",
        "pkb": "1:31:-8.14;1:34:-7.24;1:35:-6.84;1:36:-6.36;1:38:-4.48;1:39:-4.95;1:40:-5.34;1:41:-5.79",
        "smiles": "COC1=C(c2c(OC)cc3cc4oc(C)cc(=O)c4c([O-])c3c2O)C(=O)c2c(cc3oc(C)cc(=O)c3c2[O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxidized coenzyme F420-8",
        "abstract_compound": null,
        "aliases": [
            "Name: oxidized coenzyme F420-8; oxidized factor F420-8",
            "MetaCyc: CPD-19650"
        ],
        "charge": -11,
        "comprised_of": null,
        "deltag": -1281.3,
        "deltagerr": 6.42,
        "formula": "C59H67N11O36P",
        "id": "cpd31456",
        "inchikey": "PLMUFAYLLJNUTP-GBOUYPOGSA-C",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1537.204,
        "name": "oxidized coenzyme F420-8",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:87:3.48;1:89:3.25;1:91:4.38;1:93:3.99;1:95:3.72;1:97:2.98;1:99:2.62;1:104:1.73",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a DNA containing Sp methyl phosphotriester",
        "abstract_compound": null,
        "aliases": [
            "Name: a DNA containing Sp methyl phosphotriester",
            "MetaCyc: CPD-19181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3O4PR2",
        "id": "cpd31457",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a DNA containing Sp methyl phosphotriester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-8.46",
        "smiles": "*OP(=O)(O*)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-aminopropylspermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N4-aminopropylspermidine",
            "MetaCyc: CPD-16925"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 285.44,
        "deltagerr": 2.16,
        "formula": "C10H29N4",
        "id": "cpd31458",
        "inchikey": "CAARYRKDWMNHCB-UHFFFAOYSA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.374,
        "name": "N4-aminopropylspermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:10.63;1:12:10.05;1:13:9.28;1:14:6.48",
        "smiles": "[NH3+]CCCCN(CCC[NH3+])CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4,5,10,13-pentahydroxy-delta2,3-protoilludene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5,10,13-pentahydroxy-delta2,3-protoilludene",
            "MetaCyc: CPD-20190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -182.53,
        "deltagerr": 9.2,
        "formula": "C15H24O5",
        "id": "cpd31459",
        "inchikey": "LQKHQNLULMMOOE-SCHIXGKNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.352,
        "name": "1,4,5,10,13-pentahydroxy-delta2,3-protoilludene",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.43;1:17:14.90;1:18:14.43;1:19:13.85;1:20:12.86",
        "pkb": "1:16:-2.77;1:17:-3.22;1:18:-3.07;1:19:-3.23;1:20:-3.70",
        "smiles": "CC1(C)C[C@@]2(O)C=C(CO)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-trimethylaminoethyl)indol-4-yl dihydrogen phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-trimethylaminoethyl)indol-4-yl dihydrogen phosphate; 3-[2-(trimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate; 4-phosphoryloxy-N,N,N-trimethyltryptamine; O-phosphoryl-4-hydroxy-N,N,N-trimethyltryptamine; aeruginascin",
            "MetaCyc: CPD-20615"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -140.64,
        "deltagerr": 2.5,
        "formula": "C13H18N2O4P",
        "id": "cpd31460",
        "inchikey": "OIIPFLWAQQNCHA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.27,
        "name": "3-(2-trimethylaminoethyl)indol-4-yl dihydrogen phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:16.85;1:16:1.76;1:17:6.73",
        "pkb": "",
        "smiles": "C[N+](C)(C)CCc1c[nH]c2cccc(OP(=O)([O-])[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-hydroxylinoleoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxylinoleoyl-CoA; omega-hydroxylinoleoyl-CoA",
            "MetaCyc: CPD-17371"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -143.09,
        "deltagerr": 2.71,
        "formula": "C39H62N7O18P3S",
        "id": "cpd31461",
        "inchikey": "HJEGYLSHIKPENR-DAXVLCLXSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.936,
        "name": "18-hydroxylinoleoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\C/C=C\\CCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guadinomine A",
        "abstract_compound": null,
        "aliases": [
            "Name: guadinomine A",
            "MetaCyc: CPD-18225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -251.54,
        "deltagerr": 3.64,
        "formula": "C20H38N8O8",
        "id": "cpd31462",
        "inchikey": "KTOQSCPKEQMTEY-KLGCCFLXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 518.569,
        "name": "guadinomine A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:12.32;1:27:13.93;1:30:14.61;1:31:13.06;1:35:3.43",
        "pkb": "1:21:8.33;1:22:5.62;1:23:5.02;1:30:-3.46;1:31:-3.59",
        "smiles": "CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)C(O)C1CN(C(N)=O)C(=N)N1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "targocil",
        "abstract_compound": null,
        "aliases": [
            "Name: targocil",
            "MetaCyc: CPD-19315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H23ClN4O4S",
        "id": "cpd31463",
        "inchikey": "MGLFSPIRXGOINS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 474.961,
        "name": "targocil",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:24:-7.53;1:25:-0.39;1:26:-2.85;1:30:-6.31;1:31:-5.23",
        "smiles": "CCN(CC)c1cc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "biocytin",
        "abstract_compound": null,
        "aliases": [
            "Name: biocytin",
            "MetaCyc: CPD-17700"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.91,
        "deltagerr": 2.49,
        "formula": "C16H28N4O4S",
        "id": "cpd31464",
        "inchikey": "BAQMYDQNMFBZNA-MNXVOIDGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.482,
        "name": "biocytin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:15.71;1:19:13.49;1:22:2.24",
        "pkb": "1:17:9.53;1:21:-1.02;1:24:-1.93",
        "smiles": "[NH3+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-4-hydroxyphenylglycine-L-arginyl-D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-4-hydroxyphenylglycine-L-arginyl-D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine; L-pHPG-L-Arg-D-pHPG-L-Ser-L-pHPG",
            "MetaCyc: CPD-19202"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 126.88,
        "deltagerr": 2.99,
        "formula": "C33H41N8O10",
        "id": "cpd31465",
        "inchikey": "ZHBGOAMEFNAJGS-JUCVYKANSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 709.734,
        "name": "L-4-hydroxyphenylglycine-L-arginyl-D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.58;1:43:9.00;1:44:9.48;1:45:9.95;1:51:2.94",
        "pkb": "1:34:7.19;1:35:11.80;1:37:-1.00;1:43:-5.96;1:44:-5.96;1:45:-5.96",
        "smiles": "NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])c1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)[O-])c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HTD",
        "abstract_compound": null,
        "aliases": [
            "Name: HTD; histidyltryptophyldiketopiperazine",
            "MetaCyc: CPD-17378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 198.14,
        "deltagerr": 1.96,
        "formula": "C17H17N5O2",
        "id": "cpd31466",
        "inchikey": "YNHVZXATNGMVNC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.354,
        "name": "HTD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:13.14;1:19:16.16;1:21:11.87;1:22:10.82",
        "pkb": "1:20:6.53;1:23:-4.78",
        "smiles": "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gypenoside LXXV",
        "abstract_compound": null,
        "aliases": [
            "Name: gypenoside LXXV",
            "MetaCyc: CPD-15460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -391.72,
        "deltagerr": 10.27,
        "formula": "C42H72O13",
        "id": "cpd31467",
        "inchikey": "YIYRCZFIJNGYOG-XTRQREAXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.023,
        "name": "gypenoside LXXV",
        "notes": [
            "GC"
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        "pka": "1:43:14.95;1:44:15.38;1:46:12.98;1:47:13.46;1:48:14.20;1:49:14.60;1:50:12.43;1:51:11.91",
        "pkb": "1:43:-2.98;1:44:-2.84;1:46:-3.65;1:47:-3.65;1:48:-3.68;1:49:-3.68;1:50:-3.95;1:51:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate",
            "MetaCyc: CPD-15036"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -325.16,
        "deltagerr": 0.84,
        "formula": "C6H6O9S",
        "id": "cpd31468",
        "inchikey": "WFKZEQZRFIPKIF-UCORVYFPSA-L",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.168,
        "name": "5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.41;1:8:13.77;1:10:2.28;1:14:-2.18",
        "pkb": "1:7:-7.67;1:8:-3.34;1:9:-9.72",
        "smiles": "O=C[C@H](OS(=O)(=O)[O-])[C@@H](O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid A (Y. pestis, cold adapted)",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid A (Y. pestis, cold adapted)",
            "MetaCyc: CPD-21368"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -982.26,
        "deltagerr": 6.88,
        "formula": "C92H170N2O25P2",
        "id": "cpd31469",
        "inchikey": "IUWAEZUWLFWHKU-JDEZGVNFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1766.301,
        "name": "lipid A (Y. pestis, cold adapted)",
        "notes": [
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        "pka": "1:93:12.47;1:94:11.96;1:95:14.60;1:104:13.18;1:105:0.61;1:107:5.65;1:108:1.31;1:109:6.37",
        "pkb": "1:95:-2.98;1:104:-3.65",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,9-dicis-neurosporene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,9-dicis-neurosporene",
            "MetaCyc: CPD-21285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 268.74,
        "deltagerr": 6.19,
        "formula": "C40H58",
        "id": "cpd31470",
        "inchikey": "ATCICVFRSJQYDV-SYPIDHSPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 538.898,
        "name": "7,9-dicis-neurosporene",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3alphaS,21S)-strictosidinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3alphaS,21S)-strictosidinate; (3alphaS,21S)-strictosidinic acid",
            "MetaCyc: CPD-21271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -176.99,
        "deltagerr": 3.79,
        "formula": "C26H32N2O9",
        "id": "cpd31471",
        "inchikey": "CMMIVMFGFIBAGC-BZFWDVQSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.547,
        "name": "(3alphaS,21S)-strictosidinate",
        "notes": [
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        "pka": "1:28:16.40;1:29:15.01;1:30:13.20;1:31:14.41;1:32:12.21;1:34:4.06",
        "pkb": "1:27:9.34;1:29:-2.98;1:30:-3.65;1:31:-3.68;1:32:-3.95;1:36:-4.39",
        "smiles": "C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)[O-])[C@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Araf",
        "abstract_compound": null,
        "aliases": [
            "Name: Araf; L-Araf; x-lara-PEN-1:4",
            "MetaCyc: X-LARA-PEN-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31472",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Araf",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-methylmyristoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-methylmyristoate; 13-methyltetradecanoate; 13-methyltetradecanoic acid; iso-15:0",
            "MetaCyc: CPD-19657"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 219.53,
        "deltagerr": 1.13,
        "formula": "C15H29O2",
        "id": "cpd31473",
        "inchikey": "ZOCYQVNGROEVLU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.393,
        "name": "13-methylmyristoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.95",
        "pkb": "",
        "smiles": "CC(C)CCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta-hydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta-hydroxy-beta-amyrin; maniladiol; olean-12-ene-3beta,16beta-diol",
            "MetaCyc: CPD-16621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.16,
        "deltagerr": 12.64,
        "formula": "C30H50O2",
        "id": "cpd31474",
        "inchikey": "VLRYIIPJIVGFIV-QQSFYHFXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "16beta-hydroxy-beta-amyrin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.96;1:32:-0.24",
        "smiles": "CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-Methyl-2-pentenedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-Methyl-2-pentenedioate; 3-methylglutaconate; b-methylglutaconate",
            "MetaCyc: CPD-16576"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.53,
        "deltagerr": 0.48,
        "formula": "C6H6O4",
        "id": "cpd31475",
        "inchikey": "WKRBKYFIJPGYQC-DUXPYHPUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.111,
        "name": "3-Methyl-2-pentenedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.77;1:9:4.55",
        "pkb": "",
        "smiles": "C/C(=C\\C(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-nitro benzisoxazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-nitro benzisoxazole",
            "MetaCyc: CPD-17752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4N2O3",
        "id": "cpd31476",
        "inchikey": "TWOYWCWKYDYTIP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.12,
        "name": "5-nitro benzisoxazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-1.72",
        "smiles": "O=[N+]([O-])c1ccc2oncc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "actinoleukin",
        "abstract_compound": null,
        "aliases": [
            "Name: actinoleukin; antibiotic X-948; echinomycin; levomycin; quinomycin A",
            "MetaCyc: CPD-18530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H64N12O12S2",
        "id": "cpd31477",
        "inchikey": "AUJXLBOHYWTPFV-RQLJINDISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1101.26,
        "name": "actinoleukin",
        "notes": [
            "GC"
        ],
        "pka": "1:54:11.26;1:55:10.66;1:58:14.00;1:59:14.60",
        "pkb": "1:52:-0.03;1:53:0.58",
        "smiles": "CSC1SCC2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)C1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-acyl-glycerone 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-acyl-glycerone 3-phosphate; 1-acylglycerone 3-phosphate; dihydroxyacetone phosphate acyl ester",
            "MetaCyc: CPD-15923"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -332.76,
        "deltagerr": 0.53,
        "formula": "C4H5O7P",
        "id": "cpd31478",
        "inchikey": "IWFZHMQFZRLGDQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.053,
        "name": "1-acyl-glycerone 3-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:15.72;1:8:1.19;1:9:6.22",
        "pkb": "1:5:-6.82;1:6:-8.52",
        "smiles": "O=COCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3-O-(3\"-O-p-coumaroyl, 6\"-O-feruloyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 3-O-(3\"-O-p-coumaroyl, 6\"-O-feruloyl)-glucoside",
            "MetaCyc: CPD-14983"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -365.81,
        "deltagerr": 4.91,
        "formula": "C40H33O16",
        "id": "cpd31479",
        "inchikey": "XPIXCPCSKJDZLU-HRYAKSFCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.699,
        "name": "kaempferol 3-O-(3\"-O-p-coumaroyl, 6\"-O-feruloyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:9.34;1:42:8.57;1:43:6.37;1:44:10.01;1:45:7.85;1:48:13.20;1:50:12.25",
        "pkb": "1:41:-5.95;1:42:-6.41;1:43:-7.70;1:44:-5.09;1:45:-6.40;1:48:-3.66;1:50:-3.97;1:54:-4.40",
        "smiles": "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-benzyl-glutatione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-benzyl-glutatione",
            "MetaCyc: CPD-21161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.22,
        "deltagerr": 1.79,
        "formula": "C17H22N3O6S",
        "id": "cpd31480",
        "inchikey": "XYJWEQWNNKNSFU-STQMWFEESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.437,
        "name": "S-benzyl-glutatione",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.47;1:20:14.68;1:23:1.81;1:26:3.68",
        "pkb": "1:18:9.31;1:21:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mycophenolic acid phenolic glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: mycophenolic acid phenolic glucuronide",
            "MetaCyc: CPD-14604"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -138.77,
        "deltagerr": 2.82,
        "formula": "C23H26O12",
        "id": "cpd31481",
        "inchikey": "BYFGTSAYQQIUCN-HGIHDBQLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.451,
        "name": "mycophenolic acid phenolic glucuronide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.81;1:20:13.08;1:25:3.57;1:26:14.78;1:27:13.65;1:28:12.19;1:30:2.74",
        "pkb": "1:26:-3.69;1:27:-3.73;1:28:-3.95;1:35:-4.45",
        "smiles": "COc1c(C)c2c(c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\\C)CCC(=O)[O-])C(=O)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacosan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacosan-3-one; C34-phenolphthiodiolone A",
            "MetaCyc: CPD-18655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 503.78,
        "deltagerr": 2.34,
        "formula": "C34H60O4",
        "id": "cpd31482",
        "inchikey": "HBMQNWQEQXLTRY-PHCUSUGSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.846,
        "name": "(4S,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacosan-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:10.31;1:36:15.58;1:37:14.88",
        "pkb": "1:35:-5.44;1:36:-2.72;1:37:-2.72;1:38:-7.40",
        "smiles": "CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-sambubioside 5-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-sambubioside 5-glucoside; cyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside",
            "MetaCyc: CPD-18094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38O20",
        "id": "cpd31483",
        "inchikey": "OLBLWNPOURNBCY-MRBLLYQQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.64,
        "name": "cyanidin 3-sambubioside 5-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:35:6.65;1:36:7.99;1:37:11.45;1:39:14.24;1:42:13.69;1:43:13.04;1:44:12.50;1:45:12.04",
        "pkb": "1:35:-5.92;1:36:-6.39;1:37:-6.34;1:39:-3.67;1:42:-3.68;1:43:-3.69;1:44:-3.95;1:45:-3.95",
        "smiles": "[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-episcalar-17(25)-en-19-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-episcalar-17(25)-en-19-ol",
            "MetaCyc: CPD-16981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.6,
        "deltagerr": 9.91,
        "formula": "C25H42O",
        "id": "cpd31484",
        "inchikey": "WVKSTABIRLGGSH-WDIKVJQRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.606,
        "name": "18-episcalar-17(25)-en-19-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:18.55",
        "pkb": "1:26:-1.25",
        "smiles": "C=C1CC[C@@H]2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA; 3-oxo-auricoloyl-CoA",
            "MetaCyc: CPD-17401"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -150.88,
        "deltagerr": 2.83,
        "formula": "C41H64N7O19P3S",
        "id": "cpd31485",
        "inchikey": "FGCWEBKTQLBCLR-JRSZCNINSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1083.973,
        "name": "3-oxo-(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:10.12;1:56:0.92;1:58:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06",
        "smiles": "CC/C=C\\CC[C@@H](O)C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethylbacteriochlorophyll c",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethylbacteriochlorophyll c",
            "MetaCyc: CPD-18863"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H61MgN4O4",
        "id": "cpd31486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 806.361,
        "name": "(31R)-8,12-diethylbacteriochlorophyll c",
        "notes": [
            "GC"
        ],
        "pka": "1:24:16.40;1:55:14.84",
        "pkb": "1:55:-2.86;1:56:-7.75;1:57:-6.95",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(C)c5[nH]1~[Mg]41n4c(c([C@@H](C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-D-mannitol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-D-mannitol",
            "MetaCyc: CPD-14787"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -467.06,
        "deltagerr": 1.12,
        "formula": "C15H25N3O16P2",
        "id": "cpd31487",
        "inchikey": "WSJYSDVJOUCAAL-RAMZQALMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.32,
        "name": "CDP-D-mannitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.13;1:22:12.31;1:23:14.97;1:24:13.56;1:25:12.87;1:28:3.20;1:30:1.82",
        "pkb": "1:17:4.34;1:21:-3.54;1:22:-3.64;1:23:-3.64;1:24:-3.66;1:25:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "armillarin",
        "abstract_compound": null,
        "aliases": [
            "Name: armillarin",
            "MetaCyc: CPD-20180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.46,
        "deltagerr": 6.54,
        "formula": "C24H30O6",
        "id": "cpd31488",
        "inchikey": "ISKWRTCZWOXOOF-GNMVUSIZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.497,
        "name": "armillarin",
        "notes": [
            "GC"
        ],
        "pka": "1:26:9.76;1:28:12.80",
        "pkb": "1:25:-5.94;1:26:-4.05;1:27:-7.14;1:28:-3.76;1:29:-4.82",
        "smiles": "COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl-CoA; (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA",
            "MetaCyc: CPD-17263"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -103.69,
        "deltagerr": 3.1,
        "formula": "C41H62N7O18P3S",
        "id": "cpd31489",
        "inchikey": "PCGPHLMAAZKQFQ-DZWSBZNUSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1065.958,
        "name": "(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-acetamido-2-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-acetamido-2-hydroxybenzoate; N-acetyl-5-aminosalicylate",
            "MetaCyc: CPD-21054"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.93,
        "deltagerr": 0.83,
        "formula": "C9H8NO4",
        "id": "cpd31490",
        "inchikey": "GEFDRROBUCULOD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.166,
        "name": "5-acetamido-2-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.58;1:12:13.25;1:13:2.62",
        "pkb": "1:11:-4.38;1:12:-6.27",
        "smiles": "CC(=O)Nc1ccc(O)c(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bassianin",
        "abstract_compound": null,
        "aliases": [
            "Name: bassianin",
            "MetaCyc: CPD-17134"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.8,
        "deltagerr": 2.94,
        "formula": "C23H24NO5",
        "id": "cpd31491",
        "inchikey": "JPEPADZRBGRSTQ-ZDNNFFFZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.438,
        "name": "bassianin",
        "notes": [
            "GC"
        ],
        "pka": "1:25:9.57;1:27:8.83;1:29:6.17",
        "pkb": "1:25:-5.98;1:26:-8.08;1:27:-4.80;1:29:-6.66",
        "smiles": "CCC(C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn([O-])c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "stipitaldehydate",
        "abstract_compound": null,
        "aliases": [
            "Name: stipitaldehydate; stipitaldehydic acid",
            "MetaCyc: CPD-18153"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.37,
        "deltagerr": 3.58,
        "formula": "C9H5O6",
        "id": "cpd31492",
        "inchikey": "JYTSRINXSVGLRE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.135,
        "name": "stipitaldehydate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.57;1:10:13.56;1:12:6.07;1:13:11.52",
        "pkb": "1:10:-3.54;1:11:-2.08;1:12:-6.71;1:13:-4.31;1:14:-7.25",
        "smiles": "O=C1OC(O)c2cc(O)c(=O)cc([O-])c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyethyl-CoM",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyethyl-CoM",
            "MetaCyc: CPD-19005"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.0,
        "deltagerr": 1.11,
        "formula": "C4H9O4S2",
        "id": "cpd31493",
        "inchikey": "RGEIKIHAMPCDGR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.233,
        "name": "2-hydroxyethyl-CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:15.55;1:8:-1.00",
        "pkb": "1:5:-2.56",
        "smiles": "O=S(=O)([O-])CCSCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylbenzimidazole ribotide phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylbenzimidazole ribotide phosphate; N1-(5'-phospho-alpha-D-ribosyl)-5-methylbenzimidazole; [(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methyl-1,3-benzodiazol-1-yl)oxolan-2-yl]methyl phosphate",
            "MetaCyc: CPD-20838"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -120.17,
        "deltagerr": 0.86,
        "formula": "C13H15N2O7P",
        "id": "cpd31494",
        "inchikey": "HGUDFQQPANTQEU-LPWJVIDDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.244,
        "name": "5-methylbenzimidazole ribotide phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.98;1:17:12.46;1:18:1.22;1:20:6.38",
        "pkb": "1:14:5.66;1:16:-3.67;1:17:-3.85;1:22:-4.68",
        "smiles": "Cc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
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        "abbreviation": "5-methyl-UTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methyl-UTP; m5UTP",
            "MetaCyc: CPD0-2550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18N4O3",
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        "linked_compound": null,
        "mass": 314.343,
        "name": "5-methyl-UTP",
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            "EQ"
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        "pka": "1:21:15.58",
        "pkb": "1:17:-0.88;1:18:-4.80;1:19:2.40;1:21:-2.55",
        "smiles": "CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1",
        "source": "Primary Database"
    },
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        "abbreviation": "sordarin",
        "abstract_compound": null,
        "aliases": [
            "Name: sordarin",
            "MetaCyc: CPD-20447"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39O8",
        "id": "cpd31496",
        "inchikey": "OGGVRVMISBQNMQ-MDGIRFSOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 491.6,
        "name": "sordarin",
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        "pka": "1:29:13.90;1:30:12.28;1:31:4.18",
        "pkb": "1:28:-7.14;1:29:-3.68;1:30:-3.95;1:33:-3.80;1:34:-4.36;1:35:-5.02",
        "smiles": "CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)[O-])O[C@@H]1C",
        "source": "Primary Database"
    },
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        "abbreviation": "2-methylsulfinyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylsulfinyladenine",
            "MetaCyc: CPD-20864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N5OS",
        "id": "cpd31497",
        "inchikey": "LVPOXYMNBBHOIL-UHFFFAOYSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.214,
        "name": "2-methylsulfinyladenine",
        "notes": [
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        "pka": "1:1:15.21;1:7:19.71;1:9:9.72",
        "pkb": "1:7:-6.67;1:8:-0.46;1:10:2.47",
        "smiles": "CS(=O)c1nc(N)c2nc[nH]c2n1",
        "source": "Primary Database"
    },
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        "abbreviation": "1,7,9-tribromooxanthrene-2,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,7,9-tribromooxanthrene-2,3-diol",
            "MetaCyc: CPD-20600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.08,
        "deltagerr": 5.11,
        "formula": "C12H5Br3O4",
        "id": "cpd31498",
        "inchikey": "PBKOEQFWJCCFFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.881,
        "name": "1,7,9-tribromooxanthrene-2,3-diol",
        "notes": [
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        "pka": "1:16:11.56;1:17:7.98",
        "pkb": "1:16:-6.63;1:17:-7.02;1:18:-3.51;1:19:-4.26",
        "smiles": "Oc1cc2c(c(Br)c1O)Oc1c(Br)cc(Br)cc1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cepahlosporin derivative compound 6",
        "abstract_compound": null,
        "aliases": [
            "Name: cepahlosporin derivative compound 6",
            "MetaCyc: CPD0-2615"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cepahlosporin derivative compound 6",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LL-S490beta",
        "abstract_compound": null,
        "aliases": [
            "Name: LL-S490beta; acetylaszonalenin; acyl aszonalenin",
            "MetaCyc: CPD-16900"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.78,
        "deltagerr": 4.69,
        "formula": "C25H25N3O3",
        "id": "cpd31500",
        "inchikey": "TXNJQKDZOVFCAQ-PCXNKIBISA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.491,
        "name": "LL-S490beta",
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        "pka": "1:26:12.41",
        "pkb": "1:29:-3.27;1:30:-6.59;1:31:-2.07",
        "smiles": "C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3C1N(C(C)=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 3-lauroyl-4-isovaleroyl-3'-(2-methyl)butyrate",
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        "aliases": [
            "Name: sucrose 3-lauroyl-4-isovaleroyl-3'-(2-methyl)butyrate",
            "MetaCyc: CPD-19132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.99,
        "deltagerr": 2.27,
        "formula": "C34H60O14",
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        "inchikey": "DSXMYNCNZGDREU-YUOBEJEYSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.84,
        "name": "sucrose 3-lauroyl-4-isovaleroyl-3'-(2-methyl)butyrate",
        "notes": [
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        ],
        "pka": "1:35:14.96;1:36:14.39;1:37:13.57;1:40:12.91;1:41:12.21",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "puberulate",
        "abstract_compound": null,
        "aliases": [
            "Name: puberulate; puberulic acid",
            "MetaCyc: CPD-18154"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -192.38,
        "deltagerr": 1.88,
        "formula": "C8H5O6",
        "id": "cpd31502",
        "inchikey": "RRDGXYZZWSIADF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.124,
        "name": "puberulate",
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        "pka": "1:10:10.10;1:11:17.66;1:12:7.69;1:13:2.70",
        "pkb": "1:9:-1.39;1:10:-5.90;1:11:-4.26;1:12:-6.01",
        "smiles": "O=C([O-])c1cc(O)c(O)c(O)c(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-epi-alpha-eudesmol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-epi-alpha-eudesmol",
            "MetaCyc: CPD-20134"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.37,
        "deltagerr": 3.45,
        "formula": "C15H26O",
        "id": "cpd31503",
        "inchikey": "FCSRUSQUAVXUKK-KCQAQPDRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "7-epi-alpha-eudesmol",
        "notes": [
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        "pka": "1:16:19.32",
        "pkb": "1:16:-0.91",
        "smiles": "CC1=CCC[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "R 106",
        "abstract_compound": null,
        "aliases": [
            "Name: R 106; aureobasidin A; basifungin",
            "MetaCyc: CPD-14755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -206.76,
        "deltagerr": 6.62,
        "formula": "C60H92N8O11",
        "id": "cpd31504",
        "inchikey": "RLMLFADXHJLPSQ-MJQYLNDYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1101.434,
        "name": "R 106",
        "notes": [
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        "pka": "1:61:12.78;1:62:11.88;1:63:12.33;1:78:14.44",
        "pkb": "1:69:-4.28;1:70:-5.03;1:73:-3.14;1:75:-2.51;1:78:-3.05",
        "smiles": "CCC(C)[C@H]1OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,3',4'-tetrahydroxy-4-keto-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,3',4'-tetrahydroxy-4-keto-beta,beta-carotene; 4',4'-dihydroxyadonixanthin",
            "MetaCyc: CPD-20427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.0,
        "deltagerr": 6.1,
        "formula": "C40H54O5",
        "id": "cpd31505",
        "inchikey": "FXGRLMRSIUVXCI-UWFIBFSHSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.864,
        "name": "3,4,3',4'-tetrahydroxy-4-keto-beta,beta-carotene",
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        "pka": "1:41:13.40;1:42:14.80;1:44:10.47;1:45:12.34",
        "pkb": "1:41:-3.51;1:42:-3.60;1:43:-5.49;1:44:-4.65;1:45:-4.65",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)(O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-kolavenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-kolavenyl diphosphate; (2E)-5-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl diposphate",
            "MetaCyc: CPD-20259"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 3.44,
        "formula": "C20H34O7P2",
        "id": "cpd31506",
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        "linked_compound": null,
        "mass": 447.424,
        "name": "(-)-kolavenyl diphosphate",
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        "pkb": "",
        "smiles": "CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O)[C@H](C)CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-2,4-dimethyl-3-oxononacos-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-2,4-dimethyl-3-oxononacos-4-enoate; C37-phenolcarboxyphthiodiolenone",
            "MetaCyc: CPD-18671"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 456.55,
        "deltagerr": 2.49,
        "formula": "C37H61O6",
        "id": "cpd31507",
        "inchikey": "NOPRQTLTRNMTGN-KSDHXHIXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 601.885,
        "name": "(4E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-2,4-dimethyl-3-oxononacos-4-enoate",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:31:15.91;1:38:10.31;1:39:15.38;1:40:14.81;1:43:4.23",
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        "smiles": "C/C(=C\\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1)C(=O)C(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: cobamide",
            "MetaCyc: CPD-20843"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 1201.183,
        "name": "cobamide",
        "notes": [
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        "pka": "1:60:15.40;1:65:14.54;1:73:13.25;1:74:11.31;1:76:1.82",
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        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@H](O)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-3]753)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-isobutylbacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-isobutylbacteriochlorophyllide d",
            "MetaCyc: CPD-18845"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H38MgN4O4",
        "id": "cpd31509",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 615.026,
        "name": "12-ethyl-8-isobutylbacteriochlorophyllide d",
        "notes": [
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        "pka": "1:12:16.18;1:41:14.83;1:44:4.10",
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        "smiles": "CCc1c2c3n4c1C=c1c(CC(C)C)c(C)c5[nH]1~[Mg]41n4c(c(C)c([C@@H](C)O)c4C=5)C=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-epicatechin-3-O-gallate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-epicatechin-3-O-gallate; epicatechin-3-galloyl ester",
            "MetaCyc: CPD-16530"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -186.85,
        "deltagerr": 4.61,
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        "linked_compound": null,
        "mass": 442.378,
        "name": "(-)-epicatechin-3-O-gallate",
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        "pka": "1:23:10.51;1:24:12.65;1:25:9.45;1:26:11.35;1:27:8.90;1:28:8.03;1:29:13.80",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside; benzyl acuminose",
            "MetaCyc: CPD-14739"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -40.73,
        "deltagerr": 1.04,
        "formula": "C18H26O10",
        "id": "cpd31511",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.397,
        "name": "benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside",
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        "pka": "1:19:15.31;1:20:13.51;1:21:14.62;1:22:12.32;1:23:11.71;1:24:12.99",
        "pkb": "1:19:-3.14;1:20:-3.65;1:21:-3.68;1:22:-3.95;1:23:-4.04;1:24:-4.03;1:26:-4.05;1:27:-4.92",
        "smiles": "OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23-hydroxymarneral",
        "abstract_compound": null,
        "aliases": [
            "Name: 23-hydroxymarneral",
            "MetaCyc: CPD-21325"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 73.64,
        "deltagerr": 3.07,
        "formula": "C30H50O2",
        "id": "cpd31512",
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        "mass": 442.724,
        "name": "23-hydroxymarneral",
        "notes": [
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        "pkb": "1:31:-6.94;1:32:-1.98",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)",
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        "aliases": [
            "Name: L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala); L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine; peptidoglycan pentapeptide",
            "MetaCyc: CPD-15384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.44,
        "deltagerr": 2.09,
        "formula": "C20H36N6O8",
        "id": "cpd31513",
        "inchikey": "MCIBYIIODNXVSL-ZSLBOAEBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.54,
        "name": "L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:12.18;1:24:14.27;1:25:13.10;1:26:13.58;1:31:3.64;1:34:3.04",
        "pkb": "1:21:10.21;1:22:8.38",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dodecane-1,7-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: dodecane-1,7-diol",
            "MetaCyc: CPD-17647"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 189.01,
        "deltagerr": 0.88,
        "formula": "C12H26O2",
        "id": "cpd31514",
        "inchikey": "WFTBVPNDDYMTNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.336,
        "name": "dodecane-1,7-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.84;1:14:18.48",
        "pkb": "1:13:-2.07;1:14:-1.20",
        "smiles": "CCCCCC(O)CCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside Mx",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Mx",
            "MetaCyc: CPD-15456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -353.5,
        "deltagerr": 10.24,
        "formula": "C41H70O12",
        "id": "cpd31515",
        "inchikey": "YNBYFOIDLBTOMW-MINUHNQWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 754.997,
        "name": "ginsenoside Mx",
        "notes": [
            "GC"
        ],
        "pka": "1:42:15.31;1:43:13.58;1:44:19.49;1:45:14.38;1:46:13.06;1:47:14.83;1:48:12.46;1:49:11.93",
        "pkb": "1:42:-2.84;1:43:-3.53;1:44:-0.84;1:45:-3.67;1:46:-3.65;1:47:-3.68;1:48:-3.95;1:49:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Man3-GlcNAc-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Man3-GlcNAc-PP-undecaprenol; alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-20069"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 8.29,
        "formula": "C81H133NO27P2",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1614.88,
        "name": "Man3-GlcNAc-PP-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:82:11.65;1:90:13.27;1:92:14.00;1:93:12.77;1:94:12.08;1:95:12.41;1:97:3.17;1:98:1.73",
        "pkb": "1:90:-3.66;1:92:-3.68;1:93:-3.95;1:94:-3.95;1:95:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-geranyl-3-[(Z)-2-isocyanoethenyl]-3H-indole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-geranyl-3-[(Z)-2-isocyanoethenyl]-3H-indole",
            "MetaCyc: CPD-20798"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd31517",
        "inchikey": "MJFMHOCOORGYAD-ZWLZPDAFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "2-geranyl-3-[(Z)-2-isocyanoethenyl]-3H-indole",
        "notes": [
            "GC"
        ],
        "pka": "1:4:16.73",
        "pkb": "1:23:4.98",
        "smiles": "C#[N+]/C=C\\C1C(C/C=C(\\C)CCC=C(C)C)=Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dehydro-D-glucopyranse 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dehydro-D-glucopyranse 1-phosphate; 3-ketoglucose 1-phosphate",
            "MetaCyc: CPD-19568"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -326.72,
        "deltagerr": 0.45,
        "formula": "C6H9O9P",
        "id": "cpd31518",
        "inchikey": "WJNKDGQIIHIEHB-KCLVSGOISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.105,
        "name": "3-dehydro-D-glucopyranse 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.67;1:8:12.44;1:10:11.51;1:11:1.04;1:13:6.11",
        "pkb": "1:7:-2.99;1:8:-4.00;1:10:-4.31;1:14:-4.40",
        "smiles": "O=C1[C@@H](O)C(OP(=O)([O-])[O-])O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eugenol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: eugenol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside; eugenol beta-primeveroside; eugenyl 6-O-beta-D-xylopyranosyl-1-beta-D-glucopyranoside; eugenyl-GX; sasanquin",
            "MetaCyc: CPD-14737"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.54,
        "deltagerr": 1.99,
        "formula": "C21H30O11",
        "id": "cpd31519",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.461,
        "name": "eugenol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.08;1:23:13.59;1:24:14.51;1:25:13.06;1:26:12.46;1:27:11.92",
        "pkb": "1:22:-3.53;1:23:-3.67;1:24:-3.65;1:25:-3.68;1:26:-3.95;1:27:-3.95;1:29:-4.05;1:30:-4.92",
        "smiles": "C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycolaldehyde triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: glycolaldehyde triphosphate",
            "MetaCyc: CPD-19746"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -698.78,
        "deltagerr": 0.35,
        "formula": "C2H4O11P3",
        "id": "cpd31520",
        "inchikey": "YCHNXNZRJSWRAB-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.96,
        "name": "glycolaldehyde triphosphate",
        "notes": [
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        ],
        "pka": "1:2:14.45;1:4:2.52;1:6:7.42;1:8:3.28;1:10:0.89",
        "pkb": "1:3:-7.54",
        "smiles": "O=CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-L-leucine",
            "MetaCyc: CPD-14636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.02,
        "deltagerr": 0.46,
        "formula": "C6H13NO3",
        "id": "cpd31521",
        "inchikey": "KEEQSWOXTDTQJV-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.174,
        "name": "4-hydroxy-L-leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.46;1:10:15.35",
        "pkb": "1:7:9.14;1:10:-2.66",
        "smiles": "CC(C)(O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "castalin",
        "abstract_compound": null,
        "aliases": [
            "Name: castalin",
            "MetaCyc: CPD-17781"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H19O18",
        "id": "cpd31522",
        "inchikey": "PPUHUWSVCUJGTD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.444,
        "name": "castalin",
        "notes": [
            "GC"
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        "pka": "1:30:14.53;1:32:7.46;1:33:9.04;1:34:10.39;1:35:6.82;1:36:12.38;1:38:13.68;1:39:8.07",
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        "smiles": "O=C1OC(CO)C(O)C2OC(=O)c3c(c(O)c(O)c(O)c3-c3c([O-])c(O)c(O)c4c3C(=O)OC2C4O)-c2c1cc(O)c(O)c2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ochrobactin C",
        "abstract_compound": null,
        "aliases": [
            "Name: ochrobactin C",
            "MetaCyc: CPD-21041"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -381.08,
        "deltagerr": 3.75,
        "formula": "C38H61N4O13",
        "id": "cpd31523",
        "inchikey": "SRZOJZLJGIZIGR-FMUJFSSXSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 781.919,
        "name": "ochrobactin C",
        "notes": [
            "GC"
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        "pka": "1:39:13.88;1:40:14.43;1:48:2.98;1:50:3.49;1:52:4.01;1:53:13.19;1:54:8.53;1:55:9.13",
        "pkb": "1:53:-4.15;1:54:-5.50;1:55:-5.50",
        "smiles": "CCCCCCC/C=C/C(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/CCCCCCC)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,10-diketo-pre-bikaverin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,10-diketo-pre-bikaverin",
            "MetaCyc: CPD-18213"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -150.53,
        "deltagerr": 4.66,
        "formula": "C18H8O7",
        "id": "cpd31524",
        "inchikey": "PJMLGLUIIZSFMO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.257,
        "name": "7,10-diketo-pre-bikaverin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:6.99;1:21:4.46;1:24:7.70",
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        "smiles": "Cc1cc([O-])cc2oc3cc4c(c(O)c3c(=O)c12)C(=O)C=C([O-])C4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronate; 2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronic acid; alpha-D-ManNAc3NAmA",
            "MetaCyc: CPD-15674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -214.4,
        "deltagerr": 2.29,
        "formula": "C10H17N3O6",
        "id": "cpd31525",
        "inchikey": "LLLDSXZYDBPJHE-FVAYPZGXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.261,
        "name": "2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronate",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:8:19.98;1:13:14.07;1:15:13.40;1:16:3.27;1:18:11.85",
        "pkb": "1:11:11.17;1:14:-1.79;1:15:-3.56;1:18:-4.22",
        "smiles": "CC(=[NH2+])N[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3-O-(4\"-O-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 3-O-(4\"-O-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14991"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -318.53,
        "deltagerr": 3.91,
        "formula": "C30H25O13",
        "id": "cpd31526",
        "inchikey": "MUKDIIVMECIYQR-BQCCONABSA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.528,
        "name": "kaempferol 3-O-(4\"-O-p-coumaroyl)-glucoside",
        "notes": [
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        "pka": "1:31:14.67;1:32:9.47;1:33:8.59;1:34:6.37;1:35:7.86;1:38:13.80;1:39:12.26",
        "pkb": "1:31:-2.98;1:32:-5.95;1:33:-6.41;1:34:-7.70;1:35:-6.40;1:38:-3.69;1:39:-3.95;1:41:-4.40",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](CO)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R)-4-(hydroxymethyl)-3-(6-methyloctanoyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-4-(hydroxymethyl)-3-(6-methyloctanoyl)oxolan-2-one; 6-dehydro-SCB3",
            "MetaCyc: CPD-19948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.54,
        "deltagerr": 1.12,
        "formula": "C14H24O4",
        "id": "cpd31527",
        "inchikey": "DFBWFOZIGDUPAL-QWKFWESOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.341,
        "name": "(4R)-4-(hydroxymethyl)-3-(6-methyloctanoyl)oxolan-2-one",
        "notes": [
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        "pka": "1:13:10.26;1:15:15.70",
        "pkb": "1:15:-2.65;1:16:-7.96;1:17:-7.03",
        "smiles": "CCC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline; lisinopril",
            "MetaCyc: CPD-15328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.24,
        "deltagerr": 1.73,
        "formula": "C21H31N3O5",
        "id": "cpd31528",
        "inchikey": "RLAWWYSOJDYHDC-UBFHEZILSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.485,
        "name": "N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline",
        "notes": [
            "GC"
        ],
        "pka": "1:26:3.17;1:29:3.85",
        "pkb": "1:22:10.21;1:23:8.01;1:25:-3.13",
        "smiles": "[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCCC1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoate; 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid",
            "MetaCyc: CPD-14640"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 262.1,
        "deltagerr": 1.71,
        "formula": "C22H29O3",
        "id": "cpd31529",
        "inchikey": "QUVGEKPNSCFQIR-UTOQUPLUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.469,
        "name": "2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:13.36;1:25:2.64",
        "pkb": "1:23:-6.29",
        "smiles": "C=CC/C=C\\C/C=C\\CCCCCCCc1cccc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-mercaptobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-mercaptobutanoate; 4-mercaptobutanoic acid; 4-mercaptobutyrate; 4-sulfanylbutanoate; 4-thiobutanoic acid; 4-thiobutyric acid",
            "MetaCyc: CPD-16589"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.64,
        "deltagerr": 0.85,
        "formula": "C4H7O2S",
        "id": "cpd31530",
        "inchikey": "DTRIDVOOPAQEEL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.158,
        "name": "4-mercaptobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.72;1:7:10.20",
        "pkb": "",
        "smiles": "O=C([O-])CCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-oxo-4-sulfanylbutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-oxo-4-sulfanylbutanoate",
            "MetaCyc: CPD-16593"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -95.56,
        "deltagerr": 2.86,
        "formula": "C4H4O3S",
        "id": "cpd31531",
        "inchikey": "QPHPUQJVKQXISS-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.142,
        "name": "4-oxo-4-sulfanylbutanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:4.33;1:8:0.60",
        "pkb": "",
        "smiles": "O=C([O-])CCC(=O)[S-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-citryl-N3-oct-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-citryl-N3-oct-2-enoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21026"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -257.6,
        "deltagerr": 1.82,
        "formula": "C17H26N2O8",
        "id": "cpd31532",
        "inchikey": "FAXNVUNFDWZLGO-SOFGYWHQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.401,
        "name": "N1-citryl-N3-oct-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.56;1:22:5.37;1:25:3.38;1:26:13.66;1:27:8.81",
        "pkb": "1:20:-2.19;1:26:-4.17;1:27:-5.51",
        "smiles": "CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,10Z,14E)-8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-1,2,17-trivinyl-23,24-dihydrobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,10Z,14E)-8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-1,2,17-trivinyl-23,24-dihydrobilin; anaerobilin",
            "MetaCyc: CPD-19710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 138.12,
        "deltagerr": 8.99,
        "formula": "C35H38N4O4",
        "id": "cpd31533",
        "inchikey": "LNLKRZRJLBQVMC-PTDANVBZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.694,
        "name": "(4Z,10Z,14E)-8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-1,2,17-trivinyl-23,24-dihydrobilin",
        "notes": [
            "GC"
        ],
        "pka": "1:36:16.87;1:38:15.00;1:39:15.14;1:41:4.22;1:43:3.61",
        "pkb": "1:37:7.52;1:38:8.90",
        "smiles": "C=CC1=[NH+]/C(=C/c2[nH]c(/C=C3/[NH2+]/C(=C/c4[nH]cc(C=C)c4C)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)C(C=C)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z)-tetradecen-1-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-tetradecen-1-yl acetate; (Z)-tetradec-9-en-1-yl acetate",
            "MetaCyc: CPD-17810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 253.75,
        "deltagerr": 1.26,
        "formula": "C16H30O2",
        "id": "cpd31534",
        "inchikey": "XXPBOEBNDHAAQH-SREVYHEPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.412,
        "name": "(9Z)-tetradecen-1-yl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-6.99",
        "smiles": "CCCC/C=C\\CCCCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine",
        "abstract_compound": null,
        "aliases": [
            "Name: dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine; pheniramine",
            "MetaCyc: CPD-20630"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 95.88,
        "deltagerr": 2.0,
        "formula": "C16H21N2",
        "id": "cpd31535",
        "inchikey": "IJHNSHDBIRRJRN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.355,
        "name": "dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:17:3.57;1:18:9.48",
        "smiles": "C[NH+](C)CCC(c1ccccc1)c1ccccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9S,13S)-10-OPEA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9S,13S)-10-OPEA; (9S,13S)-10-oxo-11-phytoenoate; (9S,13S)-10-oxo-11-phytoenoic acid",
            "MetaCyc: CPD-19382"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 199.21,
        "deltagerr": 2.18,
        "formula": "C18H29O3",
        "id": "cpd31536",
        "inchikey": "WKABMUFTMQMEAJ-HOTGVXAUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.425,
        "name": "(9S,13S)-10-OPEA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.89;1:20:4.78",
        "pkb": "1:19:-4.93",
        "smiles": "CCCCC[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-methyl-butanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-methyl-butanal",
            "MetaCyc: CPD-19089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.5,
        "deltagerr": 0.39,
        "formula": "C5H10O2",
        "id": "cpd31537",
        "inchikey": "MEHIGMLPKIJWEA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.133,
        "name": "2-hydroxy-2-methyl-butanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.47",
        "pkb": "1:6:-7.64;1:7:-3.47",
        "smiles": "CCC(C)(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C65 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C65 dolichol; dolichol-13",
            "MetaCyc: CPD-17843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1331.79,
        "deltagerr": 7.21,
        "formula": "C65H108O",
        "id": "cpd31538",
        "inchikey": "OFJXGJSGCOZLHK-RNQKJOTESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 905.568,
        "name": "C65 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:66:17.11",
        "pkb": "1:66:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-acetyl-UDP-N-acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-acetyl-UDP-N-acetylglucosamine",
            "MetaCyc: CPD-16879"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -515.65,
        "deltagerr": 1.58,
        "formula": "C19H27N3O18P2",
        "id": "cpd31539",
        "inchikey": "HUKFELOODZKUKI-FOLUKEIKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 647.379,
        "name": "4-O-acetyl-UDP-N-acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:12.05;1:21:9.70;1:23:14.72;1:27:14.04;1:28:13.33;1:29:12.67;1:32:3.18;1:34:1.74",
        "pkb": "1:23:-2.98;1:27:-3.66;1:28:-3.53;1:29:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7(8),7'(8')-tetrahydroisojusticidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 7(8),7'(8')-tetrahydroisojusticidin B",
            "MetaCyc: CPD-20990"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.74,
        "deltagerr": 3.86,
        "formula": "C21H20O6",
        "id": "cpd31540",
        "inchikey": "HGOULPVLENVPRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.385,
        "name": "7(8),7'(8')-tetrahydroisojusticidin B",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-7.11;1:23:-4.36;1:24:-4.84;1:26:-5.78;1:27:-5.28",
        "smiles": "COc1ccc2c(c1OC)C(c1ccc3c(c1)OCO3)C1C(=O)OCC1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-chloropropanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-chloropropanoic acid; (R)-(+)-2-chloropropionic acid; (R)-2-chloropropanoate",
            "MetaCyc: CPD-16149"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.11,
        "deltagerr": 0.53,
        "formula": "C3H4ClO2",
        "id": "cpd31541",
        "inchikey": "GAWAYYRQGQZKCR-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.516,
        "name": "(2R)-2-chloropropanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.42",
        "pkb": "",
        "smiles": "C[C@@H](Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-dihydroxy-4,6-dimethylphthalide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-dihydroxy-4,6-dimethylphthalide",
            "MetaCyc: CPD-17317"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.23,
        "deltagerr": 2.37,
        "formula": "C10H10O4",
        "id": "cpd31542",
        "inchikey": "OXMQYBQLAILBAF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.187,
        "name": "5,7-dihydroxy-4,6-dimethylphthalide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.29;1:11:9.21;1:12:11.02",
        "pkb": "1:11:-5.75;1:12:-3.94;1:13:-7.01",
        "smiles": "Cc1c(O)c(C)c2c(c1O)C(=O)OC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoate; 3-(4-hydroxy-3-(4-hydroxy-3-methoxystyryl)-5-methoxyphenyl) acrylate; 4,2'-dihydroxy-3,3'-dimethoxy-5'-(2''-carboxyvinyl)stilbene; DCA-S",
            "MetaCyc: CPD-17080"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 3.69,
        "deltagerr": 2.35,
        "formula": "C19H17O6",
        "id": "cpd31543",
        "inchikey": "SLIMCXCSQXYCGL-JENUQAQBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.34,
        "name": "(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:9.31;1:22:3.56;1:23:10.00",
        "pkb": "1:20:-5.59;1:23:-5.17;1:24:-4.59;1:25:-5.20",
        "smiles": "COc1cc(/C=C/c2cc(/C=C/C(=O)[O-])cc(OC)c2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-6-methylbenzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-6-methylbenzimidazole",
            "MetaCyc: CPD-18526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.64,
        "deltagerr": 0.9,
        "formula": "C8H8N2O",
        "id": "cpd31544",
        "inchikey": "OGWAVYOQIIYPHZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.164,
        "name": "5-hydroxy-6-methylbenzimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.63;1:11:9.43",
        "pkb": "1:10:6.53;1:11:-5.54",
        "smiles": "Cc1cc2[nH]cnc2cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TAN 1612",
        "abstract_compound": null,
        "aliases": [
            "Name: TAN 1612; TAN-1612; TAN1612",
            "MetaCyc: CPD-17879"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -251.44,
        "deltagerr": 6.76,
        "formula": "C21H17O9",
        "id": "cpd31545",
        "inchikey": "CHBGBJNXHMNLOQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.368,
        "name": "TAN 1612",
        "notes": [
            "GC"
        ],
        "pka": "1:23:8.93;1:24:3.79;1:25:7.72;1:28:13.93;1:29:10.71",
        "pkb": "1:23:-6.30;1:24:-7.70;1:25:-5.80;1:27:-8.43;1:28:-3.69;1:29:-4.90;1:30:-4.84",
        "smiles": "COc1cc(O)c2c(O)c3c(cc2c1)CC1(O)CC([O-])=C(C(C)=O)C(=O)C1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-IDA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-IDA; 5'-deoxy-5'-iodoadenosine; 5'-iodo-5'-deoxyadenosine",
            "MetaCyc: CPD-20656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12IN5O3",
        "id": "cpd31546",
        "inchikey": "FUWWLIOFNXNKQR-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.141,
        "name": "5'-IDA",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.54;1:17:14.01;1:18:12.47",
        "pkb": "1:12:-6.38;1:13:3.94;1:14:-7.80;1:15:-1.05;1:17:-3.65;1:18:-3.85;1:19:-4.99",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CI)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-methyl-L-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-methyl-L-cysteinylglycine",
            "MetaCyc: CPD-21202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.11,
        "deltagerr": 1.04,
        "formula": "C6H12N2O3S",
        "id": "cpd31547",
        "inchikey": "IBYGDPFBVGZMRY-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.232,
        "name": "S-methyl-L-cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.29;1:10:3.69",
        "pkb": "1:7:8.07;1:11:-4.93",
        "smiles": "CSC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oleanolate 3-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: oleanolate 3-O-beta-D-glucoside",
            "MetaCyc: CPD-21330"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -240.25,
        "deltagerr": 12.79,
        "formula": "C36H57O8",
        "id": "cpd31548",
        "inchikey": "ZNFRITHWVZXJRK-YHFBEQRYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.841,
        "name": "oleanolate 3-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:37:15.03;1:38:13.20;1:39:14.42;1:40:12.21;1:42:4.74",
        "pkb": "1:37:-2.98;1:38:-3.65;1:39:-3.68;1:40:-3.95;1:43:-4.94;1:44:-4.08",
        "smiles": "CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-gamma-glutamyl-3-sulfino-L-alanylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-gamma-glutamyl-3-sulfino-L-alanylglycine; glutathione sulfinate; glutathione sulfinic acid",
            "MetaCyc: CPD-19975"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O8S",
        "id": "cpd31549",
        "inchikey": "DMAPAHUEYHXRFI-WDSKDSINSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.304,
        "name": "L-gamma-glutamyl-3-sulfino-L-alanylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.40;1:13:12.18;1:16:3.35;1:19:1.31;1:20:2.20",
        "pkb": "1:11:9.31;1:14:-1.82",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carboxy-fusarin C",
        "abstract_compound": null,
        "aliases": [
            "Name: carboxy-fusarin C",
            "MetaCyc: CPD-18055"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -143.18,
        "deltagerr": 4.65,
        "formula": "C22H26NO7",
        "id": "cpd31550",
        "inchikey": "XHUWOZSYNQDIPZ-WTMYMIRESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.45,
        "name": "carboxy-fusarin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:10.27;1:24:15.95;1:26:4.64;1:29:11.67",
        "pkb": "1:24:-2.44;1:25:-5.77;1:29:-4.03;1:30:-4.36",
        "smiles": "C/C=C(\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "roquefortine F",
        "abstract_compound": null,
        "aliases": [
            "Name: roquefortine F",
            "MetaCyc: CPD-17393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.12,
        "deltagerr": 4.8,
        "formula": "C23H25N5O3",
        "id": "cpd31551",
        "inchikey": "UGXLTDJSORIITQ-MHWRWJLKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.482,
        "name": "roquefortine F",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.71;1:26:11.70",
        "pkb": "1:25:6.04;1:28:-8.14;1:30:-1.59;1:31:-4.81",
        "smiles": "C=CC(C)(C)C12CC3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3C1N(OC)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-dihydro-beta-NADP",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-dihydro-beta-NADP; 6-dihydro-nicotinamide adenine dinucleotide phosphate; 6DHNADP",
            "MetaCyc: CPD-18084"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -482.78,
        "deltagerr": 1.67,
        "formula": "C21H26N7O17P3",
        "id": "cpd31552",
        "inchikey": "UADKDCHYFVMAQG-NNYOXOHSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.394,
        "name": "1,6-dihydro-beta-NADP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:12.76;1:34:0.90;1:35:5.78;1:37:3.26;1:39:0.66",
        "pkb": "1:24:4.87;1:25:-7.46;1:26:-1.06;1:31:-3.78",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5,6,-tetramethyl-1,4-pyrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5,6,-tetramethyl-1,4-pyrazine; 2,3,5,6-tetramethylpyrazine; chuanxingzine; ligustrazine; tetramethylpyrazine",
            "MetaCyc: CPD-15901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.35,
        "deltagerr": 1.55,
        "formula": "C8H12N2",
        "id": "cpd31553",
        "inchikey": "FINHMKGKINIASC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.196,
        "name": "2,3,5,6,-tetramethyl-1,4-pyrazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:2.19;1:10:-0.97",
        "smiles": "Cc1nc(C)c(C)nc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone; atpenin A5",
            "MetaCyc: CPD-15891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.13,
        "deltagerr": 2.22,
        "formula": "C15H21Cl2NO5",
        "id": "cpd31554",
        "inchikey": "OVULNOOPECCZRG-CIUDSAMLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.241,
        "name": "3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:8.97;1:20:7.45",
        "pkb": "1:20:-5.30;1:21:-7.01;1:22:-5.90;1:23:-4.65",
        "smiles": "COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerolphosphate (1-palmitoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerolphosphate (1-palmitoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18359"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -603.04,
        "deltagerr": 2.87,
        "formula": "C38H71O13P2",
        "id": "cpd31555",
        "inchikey": "RCAKEXBGCGLMOX-FDNYJNFKSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 797.919,
        "name": "phosphatidylglycerolphosphate (1-palmitoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:13.70;1:42:1.35;1:44:6.53;1:46:2.04",
        "pkb": "1:39:-3.41;1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminoacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminoacetophenone",
            "MetaCyc: CPD-19116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.06,
        "deltagerr": 0.96,
        "formula": "C8H9NO",
        "id": "cpd31556",
        "inchikey": "GTDQGKWDWVUKTI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.165,
        "name": "2-aminoacetophenone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.26",
        "pkb": "1:9:2.56;1:10:-9.45",
        "smiles": "CC(=O)c1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-demethoxy-epsilon-rhodomycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-demethoxy-epsilon-rhodomycinone",
            "MetaCyc: CPD-15787"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.03,
        "deltagerr": 6.4,
        "formula": "C21H17O9",
        "id": "cpd31557",
        "inchikey": "BLWHPKDCXOWBOD-GSOWBQNUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.36,
        "name": "15-demethoxy-epsilon-rhodomycinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:7.94;1:23:14.04;1:26:10.36;1:27:8.57;1:29:2.97;1:30:14.75",
        "pkb": "1:22:-5.65;1:23:-3.31;1:24:-7.57;1:25:-8.41;1:26:-4.88;1:27:-5.66;1:30:-3.23",
        "smiles": "CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)[O-])C(=O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deacetylravidomycin V",
        "abstract_compound": null,
        "aliases": [
            "Name: deacetylravidomycin V",
            "MetaCyc: CPD-18160"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -157.32,
        "deltagerr": 4.21,
        "formula": "C29H32NO8",
        "id": "cpd31558",
        "inchikey": "ZHXCTIMNNKVMJM-YVTOXBEXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.574,
        "name": "deacetylravidomycin V",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:8.29;1:32:13.88;1:33:13.17",
        "pkb": "1:30:8.90;1:31:-6.15;1:32:-3.44;1:33:-3.51;1:34:-7.12;1:35:-4.85;1:36:-5.33;1:37:-4.38",
        "smiles": "C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](O)[C@H]([NH+](C)C)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 3-lauroyl-4-isovaleroyl-3'-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 3-lauroyl-4-isovaleroyl-3'-acetate",
            "MetaCyc: CPD-19130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.99,
        "deltagerr": 2.1,
        "formula": "C31H54O14",
        "id": "cpd31559",
        "inchikey": "ZAOQZIXHXYWKEC-WQWWKYESSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.759,
        "name": "sucrose 3-lauroyl-4-isovaleroyl-3'-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:14.96;1:33:14.39;1:34:13.57;1:38:12.91;1:39:12.21",
        "pkb": "1:32:-2.98;1:33:-2.98;1:34:-3.46;1:38:-3.70;1:39:-3.97;1:41:-3.98;1:44:-4.60;1:45:-5.35",
        "smiles": "CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](CO)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)",
            "MetaCyc: CPD-18371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -317.21,
        "deltagerr": 3.26,
        "formula": "C38H74NO8P",
        "id": "cpd31560",
        "inchikey": "XMJNEOHBOWKSJE-QAVQJDDCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 703.978,
        "name": "phosphatidylethanolamine (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:1.87",
        "pkb": "1:39:10.00;1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diacetamido-2,4,6-trideoxy-beta-L-gulopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diacetamido-2,4,6-trideoxy-beta-L-gulopyranose",
            "MetaCyc: CPD-18456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.66,
        "deltagerr": 1.01,
        "formula": "C10H18N2O5",
        "id": "cpd31561",
        "inchikey": "NRXWTRNYICXMBF-GWNKYQEYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.263,
        "name": "2,4-diacetamido-2,4,6-trideoxy-beta-L-gulopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.05;1:12:13.52;1:15:14.06;1:16:11.66",
        "pkb": "1:13:-1.14;1:14:-1.77;1:15:-3.35;1:16:-4.23;1:17:-4.65",
        "smiles": "CC(=O)N[C@@H]1[C@H](C)O[C@H](O)[C@@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferide 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferide 7-O-glucoside; kaempferide 7-glucoside",
            "MetaCyc: CPD-14971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -150.55,
        "deltagerr": 2.57,
        "formula": "C22H22O11",
        "id": "cpd31562",
        "inchikey": "XJQKYCNSLNPXDD-XMHBHJPISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.409,
        "name": "kaempferide 7-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:15.03;1:24:7.10;1:25:13.20;1:27:14.42;1:28:9.20;1:29:12.20",
        "pkb": "1:23:-2.98;1:24:-6.45;1:25:-3.65;1:27:-3.68;1:28:-3.91;1:29:-3.95;1:30:-4.97;1:33:-4.26",
        "smiles": "COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S,7R)-2-amino-3-amino-7-hydroxy-8-(2-iminoimidazolidin-4-yl)octanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S,7R)-2-amino-3-amino-7-hydroxy-8-(2-iminoimidazolidin-4-yl)octanoate",
            "MetaCyc: CPD-18239"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -77.21,
        "deltagerr": 2.85,
        "formula": "C11H24N5O3",
        "id": "cpd31563",
        "inchikey": "QMYGCLOHBZECLT-UXGQUHLOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.342,
        "name": "(2S,3S,7R)-2-amino-3-amino-7-hydroxy-8-(2-iminoimidazolidin-4-yl)octanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:15.21;1:19:1.95",
        "pkb": "1:12:9.77;1:13:6.68;1:14:11.56;1:15:-0.95;1:17:-2.71",
        "smiles": "N[C@H](C(=O)[O-])[C@@H]([NH3+])CCC[C@@H](O)CC1CNC(=[NH2+])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanine; N-3-fumaramoyl-(S)-2,3-diaminopropanoate; N-3-fumaramoyl-L-2,3-diaminopropanoate; N-3-fumaramoyl-L-2,3-diaminopropanoic acid; Nbeta-fumaramoyl-2,3-diaminopropanoate; Nbeta-fumaramoyl-DAP",
            "MetaCyc: CPD-18312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -133.01,
        "deltagerr": 1.24,
        "formula": "C7H11N3O4",
        "id": "cpd31564",
        "inchikey": "UJVDEPTVVYUPMX-QPHDTYRISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.182,
        "name": "3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.76;1:10:15.25;1:13:3.21",
        "pkb": "1:8:7.42;1:11:-0.83;1:14:-5.07",
        "smiles": "NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyceollin IV",
        "abstract_compound": null,
        "aliases": [
            "Name: glyceollin IV",
            "MetaCyc: CPD-20043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.76,
        "deltagerr": 4.58,
        "formula": "C21H22O5",
        "id": "cpd31565",
        "inchikey": "WOKIXZBYDPTMJD-LEWJYISDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.402,
        "name": "glyceollin IV",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:9.40;1:23:12.15",
        "pkb": "1:22:-5.72;1:23:-4.09;1:24:-4.41;1:25:-4.90;1:26:-5.40",
        "smiles": "COc1cc2c(cc1CC=C(C)C)[C@@H]1Oc3cc(O)ccc3[C@]1(O)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-4-methylpent-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-4-methylpent-2-enoate",
            "MetaCyc: CPD-21490"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 28.11,
        "deltagerr": 0.46,
        "formula": "C6H9O2",
        "id": "cpd31566",
        "inchikey": "QAOXMQCWUWZZNC-ONEGZZNKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.136,
        "name": "(2E)-4-methylpent-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.93",
        "pkb": "",
        "smiles": "CC(C)/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine N",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine N",
            "MetaCyc: CPD-20785"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H33N2O2",
        "id": "cpd31567",
        "inchikey": "YROOCKHLPZMZAP-OWINPNOJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.551,
        "name": "ambiguine N",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.83;1:28:16.43;1:29:14.41;1:30:12.17",
        "pkb": "1:29:-3.06;1:30:-4.04",
        "smiles": "C#[N+][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adjacent thymidine-2'-deoxycytidine in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: adjacent thymidine-2'-deoxycytidine in DNA",
            "MetaCyc: CPD-20737"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N5O17P3R2",
        "id": "cpd31568",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "adjacent thymidine-2'-deoxycytidine in DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.22;1:22:9.96;1:28:2.97;1:32:2.44;1:34:1.71",
        "pkb": "1:21:3.88;1:38:-4.89;1:39:-4.18",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-hydroxy-3-oxopropane 1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-3-oxopropane 1-sulfonate; (2S)-3-sulfolactaldehyde; L-3-sulfolactaldehyde",
            "MetaCyc: CPD-18718"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -188.95,
        "deltagerr": 0.79,
        "formula": "C3H5O5S",
        "id": "cpd31569",
        "inchikey": "GVEIZEMJOBQMCQ-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.129,
        "name": "(2S)-2-hydroxy-3-oxopropane 1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.97;1:6:-1.51",
        "pkb": "1:4:-7.61;1:5:-3.82",
        "smiles": "O=C[C@H](O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP group",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP group",
            "MetaCyc: GDP-GROUP"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13N5O11P2",
        "id": "cpd31570",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.187,
        "name": "GDP group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-neopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-neopterin; D-erythro-isoneopterin; anapterin",
            "MetaCyc: CPD-15313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.4,
        "deltagerr": 2.77,
        "formula": "C9H11N5O3",
        "id": "cpd31571",
        "inchikey": "LNXRKRFGNHXANN-AWFVSMACSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.218,
        "name": "7-neopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.00;1:15:15.10;1:16:12.61",
        "pkb": "1:10:-5.44;1:11:-6.82;1:13:-0.79;1:15:-3.16;1:16:-3.87",
        "smiles": "C[C@@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "polymyxin Ile-B1",
        "abstract_compound": null,
        "aliases": [
            "Name: polymyxin Ile-B1",
            "MetaCyc: CPD-20058"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -356.85,
        "deltagerr": 7.75,
        "formula": "C56H103N16O13",
        "id": "cpd31572",
        "inchikey": "YAMZKVXJHUGXEM-LMCCACNJSA-S",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1208.529,
        "name": "polymyxin Ile-B1",
        "notes": [
            "GC"
        ],
        "pka": "1:66:12.49;1:71:11.55;1:72:12.02",
        "pkb": "1:57:9.24;1:58:9.54;1:59:8.84;1:60:10.23;1:61:9.84",
        "smiles": "CCC(C)C1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)CCCC[C@H](C)CC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4Z)-2-chloro-5-hydroxyhexa-2,4-dienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-chloro-5-hydroxyhexa-2,4-dienedioate",
            "MetaCyc: CPD-19780"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -166.0,
        "deltagerr": 1.23,
        "formula": "C6H3ClO5",
        "id": "cpd31573",
        "inchikey": "NQNIOZLUWJONON-CCAGOZQPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.54,
        "name": "(2Z,4Z)-2-chloro-5-hydroxyhexa-2,4-dienedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:10.96;1:9:3.34;1:11:2.60",
        "pkb": "1:8:-6.55",
        "smiles": "O=C([O-])/C(O)=C/C=C(\\Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "andilesin B",
        "abstract_compound": null,
        "aliases": [
            "Name: andilesin B",
            "MetaCyc: CPD-17341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H30O5",
        "id": "cpd31574",
        "inchikey": "KGCUDIJFRQOVLG-ZLRFBPIASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.509,
        "name": "andilesin B",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:26:-6.51;1:27:-7.07;1:28:-7.81",
        "smiles": "CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@]5(C)C=C6C(=O)OC[C@@]64[C@@]3(CC[C@@H]12)C5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(5-methyl)hexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(5-methyl)hexanoate",
            "MetaCyc: CPD-20288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -408.81,
        "deltagerr": 2.81,
        "formula": "C19H34O12",
        "id": "cpd31575",
        "inchikey": "MSMNVEPVORIHKP-RVCVYJABSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.47,
        "name": "sucrose-2-(5-methyl)hexanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.10;1:21:14.62;1:22:14.19;1:24:13.36;1:25:13.80;1:26:12.71;1:27:11.99",
        "pkb": "1:20:-2.98;1:21:-2.98;1:22:-3.46;1:24:-3.65;1:25:-3.69;1:26:-3.69;1:27:-4.04;1:28:-4.39",
        "smiles": "CC(C)CCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxy-benzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxy-benzimidazole; 5-methoxybenzimidazole",
            "MetaCyc: CPD-18321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.44,
        "deltagerr": 1.11,
        "formula": "C8H8N2O",
        "id": "cpd31576",
        "inchikey": "ILMHAGCURJPNRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.164,
        "name": "5-methoxy-benzimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.58",
        "pkb": "1:10:6.25;1:11:-6.12",
        "smiles": "COc1ccc2[nH]cnc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-cis-tetradecenoyl coenzyme A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-cis-tetradecenoyl coenzyme A; 3-cis-tetradecenoyl-CoA",
            "MetaCyc: CPD-14730"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -189.32,
        "deltagerr": 2.44,
        "formula": "C35H56N7O17P3S",
        "id": "cpd31577",
        "inchikey": "SSOCUKXLUZQJHU-AOVQAXKGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.845,
        "name": "3-cis-tetradecenoyl coenzyme A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "CCCCCCCCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7,11-cembratriene-4,6-diol, beta-isomer",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7,11-cembratriene-4,6-diol, beta-isomer; beta-cembratriene-4,6-diol",
            "MetaCyc: CPD-18856"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 306.69,
        "deltagerr": 3.39,
        "formula": "C20H34O2",
        "id": "cpd31578",
        "inchikey": "RIVKDDXPCFBMOV-QRHQPKQBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.487,
        "name": "2,7,11-cembratriene-4,6-diol, beta-isomer",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.11;1:22:14.38",
        "pkb": "1:21:-2.89;1:22:-2.97",
        "smiles": "C/C1=C\\[C@H](O)CC(C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (1-palmitoyl, 2-myristoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (1-palmitoyl, 2-myristoyl)",
            "MetaCyc: CPD-18393"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -416.14,
        "deltagerr": 2.84,
        "formula": "C36H70O10P",
        "id": "cpd31579",
        "inchikey": "PSYBVECDCRLWFY-SZAHLOSFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 693.917,
        "name": "phosphatidylglycerol (1-palmitoyl, 2-myristoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:15.57;1:38:13.64;1:41:1.89",
        "pkb": "1:37:-2.97;1:38:-3.39;1:39:-6.74;1:40:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,7,9,11,13,15,17,19-nonaoxohenicosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,7,9,11,13,15,17,19-nonaoxohenicosanoate",
            "MetaCyc: CPD-18167"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.28,
        "deltagerr": 2.13,
        "formula": "C21H23O11",
        "id": "cpd31580",
        "inchikey": "PURNWHCCRVOHRA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.406,
        "name": "3,5,7,9,11,13,15,17,19-nonaoxohenicosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:8.29;1:5:8.77;1:6:14.86;1:7:9.82;1:8:12.30;1:9:15.66;1:10:9.21;1:32:3.60",
        "pkb": "",
        "smiles": "CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(14E)-hexadec-14-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (14E)-hexadec-14-enoyl-CoA",
            "MetaCyc: CPD-17469"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.01,
        "deltagerr": 2.55,
        "formula": "C37H60N7O17P3S",
        "id": "cpd31581",
        "inchikey": "HIHIIKWURVKNRP-JVUDVJARSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 999.899,
        "name": "(14E)-hexadec-14-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "C/C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a dimer of adjacent 2'-deoxycytidine and thymidine in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: a dimer of adjacent 2'-deoxycytidine and thymidine in DNA",
            "MetaCyc: CPD-20743"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N5O17P3R2",
        "id": "cpd31582",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a dimer of adjacent 2'-deoxycytidine and thymidine in DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:13:19.70;1:22:11.57;1:28:3.10;1:32:2.62;1:34:1.61",
        "pkb": "1:21:2.17;1:38:-4.91;1:39:-4.19",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])O*)N1C(=O)NC(=O)C3C4C(N)=NC(=O)N2C4C31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-pyridoxate 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-pyridoxate 5'-phosphate; 4-pyridoxic acid 5'-phosphate",
            "MetaCyc: CPD-15563"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -251.27,
        "deltagerr": 1.24,
        "formula": "C8H8NO7P",
        "id": "cpd31583",
        "inchikey": "FTQNPJLEFOEFIU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.12,
        "name": "4-pyridoxate 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.91;1:11:2.60;1:13:1.59;1:15:6.68",
        "pkb": "1:9:4.09;1:10:-6.15",
        "smiles": "Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycolamide",
        "abstract_compound": null,
        "aliases": [
            "Name: glycolamide",
            "MetaCyc: CPD-14534"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.04,
        "deltagerr": 0.5,
        "formula": "C2H5NO2",
        "id": "cpd31584",
        "inchikey": "TZGPACAKMCUCKX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 75.067,
        "name": "glycolamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.52;1:4:13.65",
        "pkb": "1:4:-3.39;1:5:-6.82",
        "smiles": "NC(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-epi-hapalindole F (isothiocyanate)",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-hapalindole F (isothiocyanate)",
            "MetaCyc: CPD-20817"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23ClN2S",
        "id": "cpd31585",
        "inchikey": "GRQUFNAGGOBDNI-CMWLGVBASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.939,
        "name": "12-epi-hapalindole F (isothiocyanate)",
        "notes": [
            "GC"
        ],
        "pka": "1:20:18.23;1:23:16.75",
        "pkb": "1:24:0.36",
        "smiles": "C=C[C@]1(C)[C@H](Cl)C[C@H](C(=C)C)[C@@H](c2c[nH]c3ccccc23)[C@H]1N=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C32-phosphomycoketide",
        "abstract_compound": null,
        "aliases": [
            "Name: C32-phosphomycoketide",
            "MetaCyc: CPD-18604"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 441.5,
        "deltagerr": 2.64,
        "formula": "C32H65O4P",
        "id": "cpd31586",
        "inchikey": "WLNOCCJMGSEDAT-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.837,
        "name": "C32-phosphomycoketide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:1.81;1:35:6.83",
        "pkb": "",
        "smiles": "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-N-(1-phenylpropan-2-ylidene)hydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-N-(1-phenylpropan-2-ylidene)hydroxylamine",
            "MetaCyc: CPD-20959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.87,
        "deltagerr": 3.28,
        "formula": "C9H11NO",
        "id": "cpd31587",
        "inchikey": "AUYFJUMCPAMOKN-CSKARUKUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.192,
        "name": "(E)-N-(1-phenylpropan-2-ylidene)hydroxylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:10.73",
        "pkb": "1:10:2.75",
        "smiles": "C/C(Cc1ccccc1)=N\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-octadec-2,9-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-octadec-2,9-dienoate",
            "MetaCyc: CPD-18668"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 301.18,
        "deltagerr": 1.52,
        "formula": "C19H33O2",
        "id": "cpd31588",
        "inchikey": "YUAWWLDZDLCLRQ-APUJEFNWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.468,
        "name": "2-methyl-octadec-2,9-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.86",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCC/C=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylpentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylpentanoate; 2-methylvalerate; alpha-methylvalerate",
            "MetaCyc: CPD-15866"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 29.1,
        "deltagerr": 0.4,
        "formula": "C6H11O2",
        "id": "cpd31589",
        "inchikey": "OVBFMEVBMNZIBR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.152,
        "name": "2-methylpentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.05",
        "pkb": "",
        "smiles": "CCCC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1beta,14alpha)-1-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (1beta,14alpha)-1-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione",
            "MetaCyc: CPD-16674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.54,
        "deltagerr": 4.09,
        "formula": "C20H28O3",
        "id": "cpd31590",
        "inchikey": "MMRGGLJWHXYKLZ-PPVOGWIWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "(1beta,14alpha)-1-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.41;1:23:14.49",
        "pkb": "1:21:-4.69;1:22:-7.52;1:23:-3.02",
        "smiles": "C=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@]32C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(Glu-Glu)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(Glu-Glu); cyclo(L-glutamyl-L-glutamyl)",
            "MetaCyc: CPD-20370"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -226.48,
        "deltagerr": 1.52,
        "formula": "C10H12N2O6",
        "id": "cpd31591",
        "inchikey": "NDCKGUDRHBPJAQ-WDSKDSINSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.215,
        "name": "cyclo(Glu-Glu)",
        "notes": [
            "GC"
        ],
        "pka": "1:11:10.65;1:12:11.75;1:14:3.87;1:16:4.47",
        "pkb": "1:17:-3.88;1:18:-5.80",
        "smiles": "O=C([O-])CC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one; daphnetin-8-glucoside",
            "MetaCyc: CPD-14428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.63,
        "deltagerr": 2.39,
        "formula": "C15H16O9",
        "id": "cpd31592",
        "inchikey": "MMPBHSBVPREJQC-GCJOFGIHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.286,
        "name": "7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.03;1:17:8.24;1:19:13.20;1:20:14.42;1:21:12.20",
        "pkb": "1:16:-2.98;1:17:-6.36;1:18:-7.00;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-4.32;1:24:-5.47",
        "smiles": "O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)",
            "MetaCyc: CPD-18404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -320.45,
        "deltagerr": 3.12,
        "formula": "C36H70NO8P",
        "id": "cpd31593",
        "inchikey": "XZKIADFNBVEUKL-NGYOKKRJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 675.925,
        "name": "phosphatidylethanolamine (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:1.87",
        "pkb": "1:37:10.00;1:38:-6.74;1:39:-7.35",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "validienamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: validienamycin",
            "MetaCyc: CPD-18792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.75,
        "deltagerr": 3.06,
        "formula": "C20H33NO13",
        "id": "cpd31594",
        "inchikey": "BQUDPJQDCONIAM-BODIBILESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.48,
        "name": "validienamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:13.86;1:27:14.39;1:28:13.45;1:29:12.10;1:30:13.09;1:31:14.95;1:32:12.70",
        "pkb": "1:21:6.56;1:26:-3.48;1:27:-3.47;1:28:-3.48;1:29:-3.65;1:30:-3.63;1:31:-3.68;1:32:-3.95",
        "smiles": "OCC1=C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-butene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butene; but-1-ene",
            "MetaCyc: CPD-19063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.11,
        "deltagerr": 0.47,
        "formula": "C4H8",
        "id": "cpd31595",
        "inchikey": "VXNZUUAINFGPBY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 56.107,
        "name": "1-butene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-eremophilene",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-eremophilene; (3S,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene",
            "MetaCyc: CPD-20084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.15,
        "deltagerr": 3.59,
        "formula": "C15H24",
        "id": "cpd31596",
        "inchikey": "QEBNYNLSCGVZOH-IPYPFGDCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "(+)-eremophilene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclobutanone",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclobutanone",
            "MetaCyc: CPD-18987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.72,
        "deltagerr": 1.58,
        "formula": "C4H6O",
        "id": "cpd31597",
        "inchikey": "SHQSVMDWKBRBGB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 70.091,
        "name": "cyclobutanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-7.35",
        "smiles": "O=C1CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-5-N-hydroxyglutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-5-N-hydroxyglutamine; L-glutamate gamma-monohydroxamate; L-glutamic acid gamma-monohydroxamate",
            "MetaCyc: CPD-18648"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -154.73,
        "deltagerr": 0.73,
        "formula": "C5H10N2O4",
        "id": "cpd31598",
        "inchikey": "YVGZXTQJQNXIAU-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.145,
        "name": "L-5-N-hydroxyglutamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.29;1:10:1.93;1:11:8.76",
        "pkb": "1:6:9.46;1:8:-7.58;1:11:-5.46",
        "smiles": "[NH3+][C@@H](CCC(=O)NO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-hydroxydodecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxydodecanoyl-CoA; 11-hydroxylauroyl-CoA",
            "MetaCyc: CPD-17620"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -269.0,
        "deltagerr": 2.18,
        "formula": "C33H54N7O18P3S",
        "id": "cpd31599",
        "inchikey": "LIXAVWPCNSUWJN-XIRPNGCASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.807,
        "name": "11-hydroxydodecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:44:-3.87",
        "smiles": "CC(O)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: butyl formate",
            "MetaCyc: CPD-18956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.39,
        "deltagerr": 0.52,
        "formula": "C5H10O2",
        "id": "cpd31600",
        "inchikey": "NMJJFJNHVMGPGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.133,
        "name": "butyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-6.82",
        "smiles": "CCCCOC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "drimendiol",
        "abstract_compound": null,
        "aliases": [
            "Name: drimendiol",
            "MetaCyc: CPD-20471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.11,
        "deltagerr": 3.38,
        "formula": "C15H26O2",
        "id": "cpd31601",
        "inchikey": "KUTDAKOPPDXZDV-RMTCENKZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.369,
        "name": "drimendiol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.96;1:17:15.60",
        "pkb": "1:16:-2.73;1:17:-2.62",
        "smiles": "CC1(C)CCC[C@@]2(C)C1CC=C(CO)[C@@H]2CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "flavuxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: flavuxanthin",
            "MetaCyc: CPD-19251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 976.71,
        "deltagerr": 6.15,
        "formula": "C50H72O2",
        "id": "cpd31602",
        "inchikey": "AYPYRCXQBMEHMB-YHYHROLUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.118,
        "name": "flavuxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:16.34;1:52:16.95",
        "pkb": "1:51:-2.08;1:52:-2.08",
        "smiles": "C=C(C)C(C/C=C(\\C)CO)CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC(C/C=C(\\C)CO)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-hydroxynorjavanicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-hydroxynorjavanicin",
            "MetaCyc: CPD-18192"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -176.76,
        "deltagerr": 2.31,
        "formula": "C14H11O7",
        "id": "cpd31603",
        "inchikey": "HMPGVRALVWKHOC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.237,
        "name": "13-hydroxynorjavanicin",
        "notes": [
            "GC"
        ],
        "pka": "1:3:14.61;1:16:9.01;1:18:4.57;1:19:10.85",
        "pkb": "1:15:-7.26;1:16:-5.35;1:17:-8.10;1:18:-5.73;1:19:-5.41;1:21:-4.92",
        "smiles": "COc1cc(O)c2c(c1O)C(=O)C(CC(C)=O)=C([O-])C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one; C33-phthiodiolenone A",
            "MetaCyc: CPD-18637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 581.77,
        "deltagerr": 2.59,
        "formula": "C33H64O3",
        "id": "cpd31604",
        "inchikey": "JLBXXJBUZHUUFY-VCYCBOLBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.867,
        "name": "(4E)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:15.58;1:35:14.88",
        "pkb": "1:34:-2.72;1:35:-2.72;1:36:-4.58",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\\C)C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-bromo-5-(3,5-dibromo-2-hydroxyphenoxy)benzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-bromo-5-(3,5-dibromo-2-hydroxyphenoxy)benzene-1,2-diol",
            "MetaCyc: CPD-20598"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.18,
        "deltagerr": 4.69,
        "formula": "C12H6Br3O4",
        "id": "cpd31605",
        "inchikey": "CRSLSKBTGDMSFL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.897,
        "name": "3-bromo-5-(3,5-dibromo-2-hydroxyphenoxy)benzene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.57;1:17:8.23;1:18:6.68",
        "pkb": "1:16:-6.69;1:17:-6.95;1:18:-7.35;1:19:-3.74",
        "smiles": "[O-]c1c(Br)cc(Br)cc1Oc1cc(O)c(O)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,5S)-2,5-diaminohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,5S)-2,5-diaminohexanoate",
            "MetaCyc: CPD-20118"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -85.85,
        "deltagerr": 0.55,
        "formula": "C6H15N2O2",
        "id": "cpd31606",
        "inchikey": "CEVCRLBFUJAKOG-CRCLSJGQSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.197,
        "name": "(2R,5S)-2,5-diaminohexanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:2.74",
        "pkb": "1:7:10.48;1:8:9.47",
        "smiles": "C[C@H]([NH3+])CC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-lyso-2-C16:0-alpha,omega-dicaboxyl-phosphatidic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-lyso-2-C16:0-alpha,omega-dicaboxyl-phosphatidic acid; 2-C16:0-DCA-LPA; 2-C16:0-alpha,omega-dicaboxyl-lysophosphatidic acid; 2-alpha,omega-hexadecanedioyl-glycerol-3-phosphate; 2-alpha,omega-hexadecanedioyl-lysophosphatidic acid; sn-2-C16:0-DCA-LPA",
            "MetaCyc: CPD-14777"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -77.7,
        "deltagerr": 1.35,
        "formula": "C19H34O9P",
        "id": "cpd31607",
        "inchikey": "HTUVNKNXUCIHRU-QGZVFWFLSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.446,
        "name": "1-lyso-2-C16:0-alpha,omega-dicaboxyl-phosphatidic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.58;1:21:4.93;1:24:1.32;1:26:6.36",
        "pkb": "1:20:-2.98;1:23:-7.05",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-non-3-en-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-non-3-en-2-one",
            "MetaCyc: CPD-16995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.14,
        "deltagerr": 0.72,
        "formula": "C9H16O",
        "id": "cpd31608",
        "inchikey": "HDKLIZDXVUCLHQ-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.225,
        "name": "(E)-non-3-en-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.85",
        "pkb": "1:10:-4.57",
        "smiles": "CCCCC/C=C/C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "precorrin-7",
        "abstract_compound": null,
        "aliases": [
            "Name: precorrin-7",
            "MetaCyc: CPD-14845"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H52N4O14",
        "id": "cpd31609",
        "inchikey": "NNXVOJHDIACVHI-DLNMIVMTSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 860.913,
        "name": "precorrin-7",
        "notes": [
            "GC"
        ],
        "pka": "1:50:4.44;1:52:3.98;1:54:3.34;1:56:4.21;1:58:3.71;1:60:4.70;1:62:5.08",
        "pkb": "1:45:9.19",
        "smiles": "CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=[NH+]1)/C=C1\\N[C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetamido-3,6-dideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetamido-3,6-dideoxy-alpha-D-glucopyranose; 3-acetamido-3,6-dideoxy-alpha-D-glucose",
            "MetaCyc: CPD-15599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd31610",
        "inchikey": "RYBXQOZDCIIAKT-BIAPBZAGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "3-acetamido-3,6-dideoxy-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.95;1:11:13.67;1:12:16.15;1:13:11.36",
        "pkb": "1:10:-1.35;1:11:-3.45;1:12:-3.78;1:13:-4.38;1:14:-4.39",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](C)O[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminophenoxazin-3-one-8-aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminophenoxazin-3-one-8-aldehyde; APOAL",
            "MetaCyc: CPD-14879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.82,
        "deltagerr": 3.06,
        "formula": "C13H8N2O3",
        "id": "cpd31611",
        "inchikey": "VMTCEWVUYUBGJL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.218,
        "name": "2-aminophenoxazin-3-one-8-aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:19.95",
        "pkb": "1:14:-6.62;1:15:-0.44;1:17:-7.33",
        "smiles": "Nc1cc2nc3cc(C=O)ccc3oc-2cc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydroxanthopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydroxanthopterin",
            "MetaCyc: CPD-17712"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.58,
        "deltagerr": 2.15,
        "formula": "C6H7N5O2",
        "id": "cpd31612",
        "inchikey": "WBZKQFAVPDYTLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.154,
        "name": "7,8-dihydroxanthopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:12.76;1:7:18.82;1:9:10.08",
        "pkb": "1:11:3.61;1:12:-5.91",
        "smiles": "NC1=NC(=O)C2NC(=O)CNC2=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylcrotonylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylcrotonylglycine; beta-methylcrotonylglycine",
            "MetaCyc: CPD66-102"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1.85,
        "deltagerr": 0.68,
        "formula": "C7H10NO3",
        "id": "cpd31613",
        "inchikey": "PFWQSHXPNKRLIV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.161,
        "name": "3-methylcrotonylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.85;1:10:4.09",
        "pkb": "1:9:-0.54",
        "smiles": "CC(C)=CC(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urolithin A 3-O-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: urolithin A 3-O-glucuronide",
            "MetaCyc: CPD-20706"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -286.69,
        "deltagerr": 3.18,
        "formula": "C19H15O10",
        "id": "cpd31614",
        "inchikey": "KXBXNRJGUDTJQS-KSPMYQCISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.321,
        "name": "urolithin A 3-O-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.80;1:20:7.37;1:21:14.76;1:22:13.27;1:23:12.22;1:24:3.19",
        "pkb": "1:20:-7.22;1:21:-3.69;1:22:-3.73;1:23:-3.95;1:27:-5.38;1:29:-4.34",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 2-acetyl-3-decanoyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 2-acetyl-3-decanoyl-3'-isovalerate; sucrose 2-acetyl-3-decanoyl-3'-isovaleric acid",
            "MetaCyc: CPD-19618"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.67,
        "deltagerr": 2.0,
        "formula": "C29H50O14",
        "id": "cpd31615",
        "inchikey": "JDFJYVWAJAEYPY-UQWQZHISSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.706,
        "name": "sucrose 2-acetyl-3-decanoyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:15.01;1:31:14.45;1:32:13.65;1:36:13.12;1:37:12.61",
        "pkb": "1:30:-2.98;1:31:-2.98;1:32:-3.46;1:36:-3.66;1:37:-3.70;1:39:-3.98;1:42:-4.60;1:43:-5.35",
        "smiles": "CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(carboxymethylaminomethyl)-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(carboxymethylaminomethyl)-4-hydroxybenzoate; 3-(carboxymethylaminomethyl)-4-hydroxybenzoic acid",
            "MetaCyc: CPD-14463"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.52,
        "deltagerr": 1.25,
        "formula": "C10H10NO5",
        "id": "cpd31616",
        "inchikey": "ZASGCNOMAYYQIX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.193,
        "name": "3-(carboxymethylaminomethyl)-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:8.46;1:13:0.97;1:16:4.09",
        "pkb": "1:11:10.25;1:12:-6.63",
        "smiles": "O=C([O-])C[NH2+]Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-90289 B",
        "abstract_compound": null,
        "aliases": [
            "Name: A-90289 B",
            "MetaCyc: CPD-15248"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -763.08,
        "deltagerr": 5.67,
        "formula": "C51H82N5O25S",
        "id": "cpd31617",
        "inchikey": "ZMTMZPRHRKELCL-IXSBJDFYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1197.287,
        "name": "A-90289 B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:7.83;1:35:19.91;1:54:13.95;1:62:12.36;1:67:2.71;1:68:-1.92",
        "pkb": "1:52:8.84;1:55:6.55;1:62:-3.95",
        "smiles": "CCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC(C3N=CC(=O)NC3=O)[C@H](OS(=O)(=O)[O-])[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-])OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isorhamnetin 3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isorhamnetin 3-O-glucoside; isorhamnetin 3-glucoside",
            "MetaCyc: CPD-14969"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -320.91,
        "deltagerr": 3.46,
        "formula": "C22H21O12",
        "id": "cpd31618",
        "inchikey": "CQLRUIIRRZYHHS-LFXZADKFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.409,
        "name": "isorhamnetin 3-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.03;1:24:6.37;1:25:9.06;1:26:7.93;1:27:13.20;1:29:14.42;1:30:12.20",
        "pkb": "1:23:-2.98;1:24:-7.70;1:25:-5.55;1:26:-6.40;1:27:-3.65;1:29:-3.68;1:30:-3.95;1:33:-4.40",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7Z)-tetradec-7-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z)-tetradec-7-enoyl-CoA; (7Z)-tetradecenoyl-CoA; 14:1(n-7)-CoA; 14:1-delta7-CoA; cis-7-tetradecenoyl-CoA",
            "MetaCyc: CPD-19147"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -189.32,
        "deltagerr": 2.44,
        "formula": "C35H56N7O17P3S",
        "id": "cpd31619",
        "inchikey": "JPIHVKICKVPFFY-TWAFKMGKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.845,
        "name": "(7Z)-tetradec-7-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "CCCCCC/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,7-trihydroxyflavanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,7-trihydroxyflavanone; 2-hydroxypinocembrin",
            "MetaCyc: CPD-15080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.65,
        "deltagerr": 2.28,
        "formula": "C15H12O5",
        "id": "cpd31620",
        "inchikey": "KRSTWHCNVMDXQW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.249,
        "name": "2,5,7-trihydroxyflavanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.43;1:16:7.82;1:17:9.44;1:19:10.97",
        "pkb": "1:16:-6.38;1:17:-5.06;1:18:-7.94;1:19:-4.59;1:20:-5.09",
        "smiles": "O=C1CC(O)(c2ccccc2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxyamphetamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxyamphetamine; alpha-methyltyramine; hydroxyamfetamine; hydroxyamphetamine; norpholedrine; oxamphetamine; para-hydroxyamphetamine",
            "MetaCyc: CPD-20954"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.61,
        "deltagerr": 0.72,
        "formula": "C9H14NO",
        "id": "cpd31621",
        "inchikey": "GIKNHHRFLCDOEU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.216,
        "name": "4-hydroxyamphetamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.48",
        "pkb": "1:10:9.80;1:11:-5.45",
        "smiles": "CC([NH3+])Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexanecarboxylate; prohexadione-ca; prohexadione-calcium",
            "MetaCyc: CPD-15293"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -64.63,
        "deltagerr": 1.76,
        "formula": "C10H10O5",
        "id": "cpd31622",
        "inchikey": "HLVQZEMFVYGIGH-TWGQIWQCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.186,
        "name": "Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexanecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:3.42;1:15:4.28",
        "pkb": "1:11:-7.81;1:13:-7.74",
        "smiles": "CCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CD15 epitope",
        "abstract_compound": null,
        "aliases": [
            "Name: CD15 epitope; Lewis x epitope; Lex epitope; beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine; beta-D-galactosyl-1,4-[alpha-L-fucosyl-1,3]-N-acetyl-D-glucosamine",
            "MetaCyc: CPD-16475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.88,
        "deltagerr": 1.12,
        "formula": "C20H35NO15",
        "id": "cpd31623",
        "inchikey": "HBBOZFUQJDYASD-QGTNPELVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.494,
        "name": "CD15 epitope",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:12.01;1:25:15.05;1:26:14.49;1:27:13.67;1:28:13.25;1:29:12.88;1:30:12.44;1:31:11.43",
        "pkb": "1:25:-3.61;1:26:-3.65;1:27:-3.68;1:28:-3.68;1:29:-3.95;1:30:-3.95;1:31:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate; 1-palmitoyl-2-cis-vaccenoyl phosphatidate; 16:0-18:1-PA",
            "MetaCyc: CPD-18352"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 354.91,
        "deltagerr": 2.95,
        "formula": "C37H69O8P",
        "id": "cpd31624",
        "inchikey": "YDFKTEAAIYLUQP-WNHJEKBPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 672.921,
        "name": "1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:1.32;1:42:6.34",
        "pkb": "1:38:-6.74;1:39:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,3'-dimethylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,3'-dimethylquercetin; quercetin 7,3'-dimethyl ether",
            "MetaCyc: CPD-14947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.48,
        "deltagerr": 2.67,
        "formula": "C17H14O7",
        "id": "cpd31625",
        "inchikey": "MYMGKIQXYXSRIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.293,
        "name": "7,3'-dimethylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.81;1:19:7.14;1:21:10.42",
        "pkb": "1:18:-5.55;1:19:-6.45;1:20:-8.89;1:21:-3.92;1:22:-4.52;1:23:-5.05;1:24:-5.66",
        "smiles": "COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydroarmillyorsellinate",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydroarmillyorsellinate",
            "MetaCyc: CPD-20187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.3,
        "deltagerr": 4.01,
        "formula": "C23H28O5",
        "id": "cpd31626",
        "inchikey": "YKJKVMVWEPRNEG-APQAJVFDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.471,
        "name": "dehydroarmillyorsellinate",
        "notes": [
            "GC"
        ],
        "pka": "1:25:8.70;1:26:10.55",
        "pkb": "1:24:-5.62;1:25:-5.77;1:26:-4.00;1:27:-7.26",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)C1=C(C=O)C[C@@H]1CC(C)(C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-6,9,12,15,18-pentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-6,9,12,15,18-pentaenoyl-CoA; (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA",
            "MetaCyc: CPD-18493"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -20.04,
        "deltagerr": 3.48,
        "formula": "C45H68N7O18P3S",
        "id": "cpd31627",
        "inchikey": "NNEPPYNERZEJEE-VUGYPBMHSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1120.05,
        "name": "(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-6,9,12,15,18-pentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,7,8-tetrahydroxynaphthalene-1,4-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,7,8-tetrahydroxynaphthalene-1,4-dione; 2,5,7,8-tetrahydroxynaphthoquinone; 2,7-dihydroxynaphthazarin; mompain",
            "MetaCyc: CPD-16816"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -164.22,
        "deltagerr": 2.21,
        "formula": "C10H5O6",
        "id": "cpd31628",
        "inchikey": "DBSNTEVHAJLWOY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.146,
        "name": "2,5,7,8-tetrahydroxynaphthalene-1,4-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:9.90;1:13:8.31;1:14:4.45;1:15:13.22",
        "pkb": "1:11:-5.98;1:12:-7.66;1:13:-7.00;1:14:-5.78;1:15:-5.91;1:16:-9.65",
        "smiles": "O=C1C=C([O-])C(=O)c2c(O)c(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxypseudomonate B",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxypseudomonate B; deoxypseudomonic acid B",
            "MetaCyc: CPD-21464"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -268.17,
        "deltagerr": 1.9,
        "formula": "C26H43O9",
        "id": "cpd31629",
        "inchikey": "ZJGSWHYGXRIRCO-RYAMLJPJSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.62,
        "name": "deoxypseudomonate B",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.20;1:29:4.83;1:31:13.47;1:32:14.71;1:33:12.50",
        "pkb": "1:27:-1.40;1:30:-6.81;1:31:-3.62;1:32:-3.71;1:33:-3.71;1:35:-4.19",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triostin A",
        "abstract_compound": null,
        "aliases": [
            "Name: triostin A",
            "MetaCyc: CPD-18541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H62N12O12S2",
        "id": "cpd31630",
        "inchikey": "GULVULFEAVZHHC-SZZROTLHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1087.233,
        "name": "triostin A",
        "notes": [
            "GC"
        ],
        "pka": "1:53:10.63;1:54:11.23;1:57:14.00;1:58:14.60",
        "pkb": "1:51:0.58;1:52:-0.03",
        "smiles": "CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]2CSSC[C@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-phospho-beta-D-glucosyl-(1,4)-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-phospho-beta-D-glucosyl-(1,4)-alpha-D-glucose; alpha-D-cellobiose 6'-phosphate; alpha-D-cellobiose-6'-p",
            "MetaCyc: CPD-16157"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd31631",
        "inchikey": "ITPHOIFCAFNCLL-MFRLZQSSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.263,
        "name": "6-phospho-beta-D-glucosyl-(1,4)-alpha-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.87;1:15:14.20;1:16:13.35;1:17:12.81;1:18:12.18;1:19:11.25;1:20:1.22;1:22:6.25",
        "pkb": "1:14:-3.65;1:15:-3.68;1:16:-3.69;1:17:-3.94;1:18:-3.95;1:19:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-hydroxy-15-methyl-hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-hydroxy-15-methyl-hexadecanoate; 16-hydroxy-15-methyl-hexadecanoic acid; 16-hydroxy-15-methyl-palmitate; 16-hydroxy-15-methyl-palmitic acid",
            "MetaCyc: CPD-18176"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 224.43,
        "deltagerr": 1.26,
        "formula": "C17H33O3",
        "id": "cpd31632",
        "inchikey": "ADEHZUFYJHOPKU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.446,
        "name": "16-hydroxy-15-methyl-hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:17.42;1:20:4.95",
        "pkb": "1:18:-1.74",
        "smiles": "CC(CO)CCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis, 11-trans-octadecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis, 11-trans-octadecadienoyl-CoA; 9Z, 11E-octadecadienoyl-CoA",
            "MetaCyc: CPD-15683"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -105.68,
        "deltagerr": 2.77,
        "formula": "C39H62N7O17P3S",
        "id": "cpd31633",
        "inchikey": "AHZCZESKRQDJSS-CQBJTUNBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1025.937,
        "name": "9-cis, 11-trans-octadecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:49:-3.87",
        "smiles": "CCCCCC/C=C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-DCA-CL",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-DCA-CL; (+)-dehydrodiconiferyl acid aldehyde; (2E)-3-[(2S,3S)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate",
            "MetaCyc: CPD-18964"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.24,
        "deltagerr": 2.46,
        "formula": "C20H17O7",
        "id": "cpd31634",
        "inchikey": "WJCNWNKOLJMKJE-ZMOFONSMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.35,
        "name": "(+)-DCA-CL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.96;1:22:9.91;1:24:3.37",
        "pkb": "1:21:-7.22;1:22:-5.10;1:25:-4.44;1:26:-4.95;1:27:-5.48",
        "smiles": "COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@@H]2C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-desmethylequisetin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-desmethylequisetin; trichosetin",
            "MetaCyc: CPD-17993"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -28.3,
        "deltagerr": 3.3,
        "formula": "C21H28NO4",
        "id": "cpd31635",
        "inchikey": "TYCWBBBQIATAJE-GEZPOGBYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.464,
        "name": "N-desmethylequisetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.06;1:22:11.39;1:23:14.76;1:25:4.66",
        "pkb": "1:23:-2.83;1:25:-6.53;1:26:-1.16",
        "smiles": "C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C([O-])=C1/C(=O)N[C@@H](CO)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-O-diphytanyl-sn-glycero-1-phospho-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-O-diphytanyl-sn-glycero-1-phospho-myo-inositol; saturated archaetidylinositol",
            "MetaCyc: CPD-15256"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -410.76,
        "deltagerr": 3.23,
        "formula": "C49H98O11P",
        "id": "cpd31636",
        "inchikey": "JTCUWWRWFRHYJL-OFPJJYCCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 894.28,
        "name": "2,3-O-diphytanyl-sn-glycero-1-phospho-myo-inositol",
        "notes": [
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            "EQ"
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        "pka": "1:50:15.37;1:51:14.56;1:52:12.36;1:53:13.00;1:54:13.72;1:56:1.83",
        "pkb": "1:50:-3.65;1:51:-3.65;1:52:-3.65;1:53:-3.67;1:54:-3.67;1:57:-3.86;1:58:-4.50",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "streptolidigin",
        "abstract_compound": null,
        "aliases": [
            "Name: streptolidigin",
            "MetaCyc: CPD-18222"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H43N2O9",
        "id": "cpd31637",
        "inchikey": "KVTPRMVXYZKLIG-JRVYQZSFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.708,
        "name": "streptolidigin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:13.73;1:33:15.89;1:35:14.37;1:36:5.29",
        "pkb": "1:35:-3.15;1:36:-6.26;1:38:-1.82;1:39:-0.48;1:40:-4.27;1:41:-5.99",
        "smiles": "CNC(=O)[C@@H](C)C1C(=O)/C(=C([O-])/C=C/C(C)=C/[C@@H](C)[C@H]2OC3(C)OC(C=C[C@@]34CO4)[C@@H]2C)C(=O)N1C1CC[C@H](O)[C@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-altropyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-altropyranose; alpha-D-altrose",
            "MetaCyc: CPD-15762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd31638",
        "inchikey": "WQZGKKKJIJFFOK-TVIMKVIFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "alpha-D-altropyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-4-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-oxobutanoate; 2-hydroxy-4-oxobutanoic acid",
            "MetaCyc: CPD-20942"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.88,
        "deltagerr": 0.23,
        "formula": "C4H5O4",
        "id": "cpd31639",
        "inchikey": "XJFSDAQUZXSRMY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.081,
        "name": "2-hydroxy-4-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.33;1:6:14.11;1:7:3.40",
        "pkb": "1:5:-7.01;1:6:-3.87",
        "smiles": "O=CCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oleanolic aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: oleanolic aldehyde",
            "MetaCyc: CPD-14498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -29.07,
        "deltagerr": 12.68,
        "formula": "C30H48O2",
        "id": "cpd31640",
        "inchikey": "STHRNDDZYFUIDO-OSQDELBUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.708,
        "name": "oleanolic aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:19.49",
        "pkb": "1:31:-7.11;1:32:-0.84",
        "smiles": "CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-chloro-4-methylsulfanyl-2-phenylpyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-chloro-4-methylsulfanyl-2-phenylpyrimidine",
            "MetaCyc: CPD-21177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.29,
        "deltagerr": 2.01,
        "formula": "C11H9ClN2S",
        "id": "cpd31641",
        "inchikey": "JEMFUXQHRAOPEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.718,
        "name": "6-chloro-4-methylsulfanyl-2-phenylpyrimidine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:13:-4.22;1:14:2.62",
        "smiles": "CSc1cc(Cl)nc(-c2ccccc2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-hexyl-3-oxodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-hexyl-3-oxodecanoate",
            "MetaCyc: CPD-19861"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.9,
        "deltagerr": 1.02,
        "formula": "C16H29O3",
        "id": "cpd31642",
        "inchikey": "UVCZASASCDVJMK-CQSZACIVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.403,
        "name": "(2R)-2-hexyl-3-oxodecanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.87;1:19:4.72",
        "pkb": "1:17:-7.60",
        "smiles": "CCCCCCCC(=O)[C@@H](CCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-aminobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-aminobenzoate; 3-aminobenzoic acid; m-aminobenzoic acid; m-carboxyaniline",
            "MetaCyc: CPD-14885"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10.14,
        "deltagerr": 0.69,
        "formula": "C7H6NO2",
        "id": "cpd31643",
        "inchikey": "XFDUHJPVQKIXHO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.13,
        "name": "3-aminobenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.81",
        "pkb": "1:8:3.27",
        "smiles": "Nc1cccc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-3-[(9S, 9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H, 2H, 3H, 9H, 9aH-imidazolidino[1,2-a] indol-9-yl]-2-(2-acetyl-4-oxo-3,4-dihydroquinazolin-3-yl) propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-3-[(9S, 9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H, 2H, 3H, 9H, 9aH-imidazolidino[1,2-a] indol-9-yl]-2-(2-acetyl-4-oxo-3,4-dihydroquinazolin-3-yl) propanoate; (2R)-3-[(9S, 9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-9-yl]-2-(2-acetyl-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid",
            "MetaCyc: CPD-17885"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 127.91,
        "deltagerr": 3.09,
        "formula": "C25H23N4O6",
        "id": "cpd31644",
        "inchikey": "GGEONVRSCZGERO-KPCPBYSCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.488,
        "name": "(2R)-3-[(9S, 9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H, 2H, 3H, 9H, 9aH-imidazolidino[1,2-a] indol-9-yl]-2-(2-acetyl-4-oxo-3,4-dihydroquinazolin-3-yl) propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.26;1:32:3.35;1:35:12.93",
        "pkb": "1:26:2.67;1:27:4.60;1:34:-6.14;1:35:-3.72",
        "smiles": "CC(=O)c1nc2ccccc2c(=O)n1[C@H](C[C@]1(O)c2ccccc2N2C(=O)C(C)(C)N[C@H]21)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentabromopseudilin",
        "abstract_compound": null,
        "aliases": [
            "Name: pentabromopseudilin",
            "MetaCyc: CPD-20554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.12,
        "deltagerr": 5.27,
        "formula": "C10H4Br5NO",
        "id": "cpd31645",
        "inchikey": "LXMNWKJHYOZUQL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.66,
        "name": "pentabromopseudilin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:11.76;1:17:7.25",
        "pkb": "1:17:-7.14",
        "smiles": "Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[2\"-O-(xylosyl)] glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[2\"-O-(xylosyl)] glucoside; cyanidin 3-O-beta-D-sambubioside; cyanidin 3-sambubioside; cyanidin-3-xyloglucoside; sambicyanin",
            "MetaCyc: CPD-16535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28O15",
        "id": "cpd31646",
        "inchikey": "ZPPQIOUITZSYAO-AOBOYTTNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 579.49,
        "name": "cyanidin 3-O-[2\"-O-(xylosyl)] glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:7.46;1:29:8.14;1:30:6.39;1:31:11.51;1:33:13.75;1:34:14.35;1:35:12.84;1:36:12.23",
        "pkb": "1:28:-5.87;1:29:-6.39;1:30:-5.97;1:31:-6.34;1:33:-3.67;1:34:-3.65;1:35:-3.69;1:36:-3.95",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-hydroxycostunolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxycostunolide",
            "MetaCyc: CPD-16771"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
        "id": "cpd31647",
        "inchikey": "XQVSREKNQZKAKU-WRDQZYKISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.321,
        "name": "3beta-hydroxycostunolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.55",
        "pkb": "1:16:-2.99;1:17:-6.87",
        "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)C(O)C/C=C(\\C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-acetamido-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-acetamido-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one; holomycin",
            "MetaCyc: CPD-17940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.44,
        "deltagerr": 2.6,
        "formula": "C7H6N2O2S2",
        "id": "cpd31648",
        "inchikey": "HBUNPJGMNVQSBX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.257,
        "name": "6-acetamido-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.94;1:9:8.74",
        "pkb": "1:11:-4.96",
        "smiles": "CC(=O)Nc1c2sscc-2[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man",
            "MetaCyc: CPD-20079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -693.72,
        "deltagerr": 6.03,
        "formula": "C24H42O21",
        "id": "cpd31649",
        "inchikey": "GAGYQPUBVRKAAU-YCPSAUHXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.583,
        "name": "alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.10;1:32:13.56;1:33:13.20;1:34:12.89;1:35:12.56;1:36:12.23;1:37:11.86;1:38:11.20",
        "pkb": "1:31:-3.66;1:32:-3.66;1:33:-3.68;1:34:-3.69;1:35:-3.95;1:36:-3.95;1:37:-3.95;1:38:-4.40",
        "smiles": "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyparaconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyparaconate",
            "MetaCyc: CPD-21502"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -182.07,
        "deltagerr": 1.03,
        "formula": "C5H5O5",
        "id": "cpd31650",
        "inchikey": "VCYINFNRMDFDMP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.091,
        "name": "2-hydroxyparaconate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:3.08;1:9:12.85",
        "pkb": "1:6:-7.08;1:9:-4.40",
        "smiles": "O=C1CC(O)(C(=O)[O-])CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxycarbonylmethyl-2'-O-methyluridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxycarbonylmethyl-2'-O-methyluridine; mcm5Um",
            "MetaCyc: CPD-19981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -244.71,
        "deltagerr": 1.95,
        "formula": "C13H18N2O8",
        "id": "cpd31651",
        "inchikey": "XOTXNXXJZCFUOA-UGKPPGOTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.294,
        "name": "5-methoxycarbonylmethyl-2'-O-methyluridine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.63;1:16:14.70;1:18:13.02",
        "pkb": "1:16:-2.98;1:17:-7.24;1:18:-3.67;1:19:-5.15;1:22:-3.90;1:23:-4.49",
        "smiles": "COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-methylrhodomycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-methylrhodomycin D; 4-O-methylrhodomycinone D",
            "MetaCyc: CPD-15783"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -14.98,
        "deltagerr": 6.12,
        "formula": "C29H34NO11",
        "id": "cpd31652",
        "inchikey": "KPBSBYSJFXROOJ-FUXNZPHBSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.588,
        "name": "4-O-methylrhodomycin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:13.49;1:34:7.94;1:35:9.39;1:37:14.21",
        "pkb": "1:30:9.99;1:31:-3.40;1:34:-5.68;1:35:-5.66;1:37:-3.23;1:40:-5.26;1:41:-4.34",
        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(OC)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(glutathion-S-yl)-2-carboxypropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(glutathion-S-yl)-2-carboxypropane",
            "MetaCyc: CPD-17439"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -89.6,
        "deltagerr": 1.29,
        "formula": "C14H21N3O8S",
        "id": "cpd31653",
        "inchikey": "JQWABENXVMJJMW-NPPUSCPJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.395,
        "name": "2-(glutathion-S-yl)-2-carboxypropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.57;1:17:12.36;1:20:3.57;1:23:4.29;1:25:1.81",
        "pkb": "1:15:9.31;1:18:-1.83",
        "smiles": "CC(CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanesulfenate",
        "abstract_compound": null,
        "aliases": [
            "Name: methanesulfenate; methanesulfenic acid",
            "MetaCyc: CPD-17426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.75,
        "deltagerr": 3.42,
        "formula": "CH4OS",
        "id": "cpd31654",
        "inchikey": "VLGWYKOEXANHJT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 64.102,
        "name": "methanesulfenate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:14.62",
        "pkb": "1:2:-2.96",
        "smiles": "CSO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-sorbopyranose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-sorbopyranose 1-phosphate",
            "MetaCyc: CPD-16161"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.18,
        "deltagerr": 0.45,
        "formula": "C6H11O9P",
        "id": "cpd31655",
        "inchikey": "HXRNACQBNUPKDX-FSIIMWSLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "beta-L-sorbopyranose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.63;1:8:14.92;1:9:12.65;1:10:10.30;1:11:1.16;1:13:6.19",
        "pkb": "1:7:-3.53;1:8:-3.68;1:9:-4.03;1:10:-4.88;1:14:-4.38",
        "smiles": "O=P([O-])([O-])OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mederrhodin A",
        "abstract_compound": null,
        "aliases": [
            "Name: mederrhodin A",
            "MetaCyc: CPD-19415"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -237.3,
        "deltagerr": 4.14,
        "formula": "C24H28NO9",
        "id": "cpd31656",
        "inchikey": "YKHPVCQWMSOJBO-AJHFTWGYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.479,
        "name": "mederrhodin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:16.99;1:28:13.61;1:30:7.88;1:31:9.80",
        "pkb": "1:25:9.06;1:27:-7.11;1:28:-3.41;1:30:-5.68;1:31:-5.68;1:32:-4.12;1:33:-4.89",
        "smiles": "C[C@H]1O[C@@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C(C1CC([NH+](C)C)[C@H](O)[C@@H](C)O1)=CC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-4-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-4-methylcatechol",
            "MetaCyc: CPD-18114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.71,
        "deltagerr": 1.02,
        "formula": "C7H7ClO2",
        "id": "cpd31657",
        "inchikey": "KMTSTVDXZGLBBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.584,
        "name": "3-chloro-4-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.21;1:10:8.27",
        "pkb": "1:9:-6.58;1:10:-7.05",
        "smiles": "Cc1ccc(O)c(O)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoyl-6-isobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoyl-6-isobutyrate",
            "MetaCyc: CPD-20297"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -515.25,
        "deltagerr": 3.35,
        "formula": "C32H54O15",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 678.77,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoyl-6-isobutyrate",
        "notes": [
            "GC"
        ],
        "pka": "1:33:14.79;1:34:13.39;1:36:13.99;1:37:12.09",
        "pkb": "1:33:-2.98;1:34:-3.46;1:35:-7.06;1:36:-3.69;1:37:-4.04;1:42:-3.98;1:46:-4.60;1:47:-5.34",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-propylbacteriochlorophyllide e",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-propylbacteriochlorophyllide e",
            "MetaCyc: CPD-18882"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36MgN4O5",
        "id": "cpd31659",
        "inchikey": "",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 629.009,
        "name": "12-ethyl-8-propylbacteriochlorophyllide e",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.17;1:42:14.85;1:45:4.10",
        "pkb": "1:41:-7.10;1:42:-2.86;1:43:-7.80",
        "smiles": "CCCc1c(C=O)c2[nH]3c1=Cc1c(CC)c4c5n1[Mg]~31n3c(c(C(C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)[O-])C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-1-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-1-phosphoethanolamine",
            "MetaCyc: CPD-19664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -274.77,
        "deltagerr": 2.98,
        "formula": "C45H94NO7P",
        "id": "cpd31660",
        "inchikey": "VUKYXYWCFFKPMX-PLSZJGEGSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.214,
        "name": "2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-1-phosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:47:14.99;1:48:1.87",
        "pkb": "1:46:10.00;1:47:-2.80;1:50:-3.86;1:51:-4.50",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2',2'-dihydroxy-2-ketospirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',2'-dihydroxy-2-ketospirilloxanthin; 2',2'-dihydroxy-2-oxospirilloxanthin",
            "MetaCyc: CPD-16864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.57,
        "deltagerr": 7.59,
        "formula": "C42H58O5",
        "id": "cpd31661",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 642.917,
        "name": "2',2'-dihydroxy-2-ketospirilloxanthin",
        "notes": [
            "GC"
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        "pka": "1:44:10.49;1:45:12.41",
        "pkb": "1:43:-5.62;1:44:-4.64;1:45:-4.64;1:46:-4.46;1:47:-3.88",
        "smiles": "COC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)(O)C(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-1,2-D-mannotriose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-1,2-D-mannotriose; beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-D-mannopyranose",
            "MetaCyc: CPD-18913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.81,
        "deltagerr": 0.89,
        "formula": "C18H32O16",
        "id": "cpd31662",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.441,
        "name": "beta-1,2-D-mannotriose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:12.93;1:23:13.35;1:24:13.91;1:25:14.36;1:26:14.93;1:27:12.54;1:28:12.07;1:29:11.25",
        "pkb": "1:22:-3.65;1:23:-3.65;1:24:-3.65;1:25:-3.68;1:26:-3.69;1:27:-3.69;1:28:-3.95;1:29:-4.40",
        "smiles": "OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-diformylfuran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-diformylfuran; furan-2,5-dicarbaldehyde",
            "MetaCyc: CPD-17100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.13,
        "deltagerr": 1.46,
        "formula": "C6H4O3",
        "id": "cpd31663",
        "inchikey": "PXJJKVNIMAZHCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.096,
        "name": "2,5-diformylfuran",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:7:-7.89;1:8:-8.54;1:9:-3.17",
        "smiles": "O=Cc1ccc(C=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-[(2R)-glycerophospho]2-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-[(2R)-glycerophospho]2-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Gro-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
            "MetaCyc: CPD-19301"
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        "charge": -4,
        "comprised_of": null,
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        "deltagerr": 6.8,
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        "linked_compound": null,
        "mass": 1637.75,
        "name": "4-O-[(2R)-glycerophospho]2-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
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        "pka": "1:78:11.96;1:79:12.47;1:87:13.67;1:88:13.12;1:90:1.81;1:92:1.34;1:94:3.21;1:95:2.27",
        "pkb": "1:87:-3.53;1:88:-3.54",
        "smiles": "CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-glucosaminyl-(1->4)-beta-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-chitobiose",
            "MetaCyc: CPD-16164"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -54.75,
        "deltagerr": 0.91,
        "formula": "C12H26N2O9",
        "id": "cpd31665",
        "inchikey": "QLTSDROPCWIKKY-PMCTYKHCSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.345,
        "name": "beta-D-glucosaminyl-(1->4)-beta-D-glucosamine",
        "notes": [
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            "EQU"
        ],
        "pka": "1:15:15.07;1:16:14.58;1:17:12.82;1:18:14.13;1:19:13.48;1:20:11.72",
        "pkb": "1:13:8.67;1:14:7.98;1:15:-2.98;1:16:-2.98;1:17:-3.63;1:18:-3.51;1:19:-3.51;1:20:-4.22",
        "smiles": "[NH3+][C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H]([NH3+])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-methyl-3-oxo-4-farnesyl-3,4-dihydroquinoline-1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2-methyl-3-oxo-4-farnesyl-3,4-dihydroquinoline-1-oxide",
            "MetaCyc: CPD-18733"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.56,
        "deltagerr": 2.51,
        "formula": "C25H33NO3",
        "id": "cpd31666",
        "inchikey": "RNXNMMDMLFJCKP-YEFHWUCQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.541,
        "name": "4-hydroxy-2-methyl-3-oxo-4-farnesyl-3,4-dihydroquinoline-1-oxide",
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        "pkb": "1:28:-4.32",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(O)C(=O)C(C)=[N+]([O-])c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-7-carboxy-3-hydroxy-4-methyl-5-oxoheptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-7-carboxy-3-hydroxy-4-methyl-5-oxoheptanoyl-CoA",
            "MetaCyc: CPD-21418"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -923.81,
        "deltagerr": 3.65,
        "formula": "C30H43N7O21P3S",
        "id": "cpd31667",
        "inchikey": "CPEILUREEUDSOR-AUUABZJMSA-I",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 962.685,
        "name": "(3R)-7-carboxy-3-hydroxy-4-methyl-5-oxoheptanoyl-CoA",
        "notes": [
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        "pka": "1:41:3.97;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.19",
        "pkb": "1:34:4.93;1:35:-7.46;1:36:-1.06",
        "smiles": "CC(C(=O)CCC(=O)[O-])[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-hydroxy-3,5-dihydromonacolin L lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-hydroxy-3,5-dihydromonacolin L lactone",
            "MetaCyc: CPD-16903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.36,
        "deltagerr": 2.34,
        "formula": "C19H30O4",
        "id": "cpd31668",
        "inchikey": "ZZSLFHQSKMMSCK-GBRHIFDWSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.444,
        "name": "3alpha-hydroxy-3,5-dihydromonacolin L lactone",
        "notes": [
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        "pka": "1:20:14.91;1:21:18.42",
        "pkb": "1:20:-2.84;1:21:-1.30;1:22:-7.07",
        "smiles": "C[C@@H]1CC[C@H]2C(=C[C@@H](O)[C@H](C)[C@@H]2CC[C@@H]2C[C@@H](O)CC(=O)O2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-1-phenyl-1-propanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-1-phenyl-1-propanone",
            "MetaCyc: CPD-15523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.18,
        "deltagerr": 0.77,
        "formula": "C9H9ClO",
        "id": "cpd31669",
        "inchikey": "KTJRGPZVSKWRTJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.622,
        "name": "3-chloro-1-phenyl-1-propanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.04",
        "pkb": "1:11:-7.47",
        "smiles": "O=C(CCCl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-didemethyltoxoflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-didemethyltoxoflavin; 5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione",
            "MetaCyc: CPD-21063"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.04,
        "deltagerr": 2.94,
        "formula": "C5H3N5O2",
        "id": "cpd31670",
        "inchikey": "IDJLTUNWTSUIHO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.111,
        "name": "1,6-didemethyltoxoflavin",
        "notes": [
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        "pka": "1:8:16.37;1:9:8.53",
        "pkb": "1:6:-7.47;1:10:-2.36",
        "smiles": "O=c1[nH]c(=O)c2ncnnc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced krill luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced krill luciferin",
            "MetaCyc: CPD-20203"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.44,
        "deltagerr": 4.72,
        "formula": "C33H41N4O8",
        "id": "cpd31671",
        "inchikey": "LYQKBOSZCGRRCF-HEMFHTGPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.701,
        "name": "reduced krill luciferin",
        "notes": [
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        "pka": "1:10:14.59;1:37:10.84;1:38:15.20;1:41:3.80;1:44:3.03;1:45:12.14",
        "pkb": "1:35:7.74;1:36:5.42;1:38:-2.82;1:45:-3.86",
        "smiles": "C=CC1=C(C)C(=O)NC1(O)Cc1[nH]c(CC2=C(C)C3C(=O)C/C(=C4\\[NH2+][C@H](C(=O)[O-])[C@@H](C)[C@@H]4CCC(=O)[O-])C3N2)c(CC)c1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11E)-tetradec-11-en-1-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-tetradec-11-en-1-yl acetate; (11E)-tetradecen-1-yl acetate; trans-tetradec-11-en-1-yl acetate",
            "MetaCyc: CPD-17812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 253.75,
        "deltagerr": 1.26,
        "formula": "C16H30O2",
        "id": "cpd31672",
        "inchikey": "YJINQJFQLQIYHX-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.412,
        "name": "(11E)-tetradec-11-en-1-yl acetate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-6.99",
        "smiles": "CC/C=C/CCCCCCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactosyl-(1->3)-[(2->6)-N-acetyl-alpha-neuraminyl]-(N-acetyl-D-galactosaminyl)-R",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactosyl-(1->3)-[(2->6)-N-acetyl-alpha-neuraminyl]-(N-acetyl-D-galactosaminyl)-R",
            "MetaCyc: CPD-16485"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40N2O19R",
        "id": "cpd31673",
        "inchikey": "",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-D-galactosyl-(1->3)-[(2->6)-N-acetyl-alpha-neuraminyl]-(N-acetyl-D-galactosaminyl)-R",
        "notes": [
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        "pka": "1:26:12.57;1:27:11.56;1:34:14.76;1:35:13.25;1:36:12.92;1:37:13.66;1:38:12.14;1:41:2.54",
        "pkb": "1:34:-3.63;1:35:-3.65;1:36:-3.64;1:37:-3.68;1:38:-3.95",
        "smiles": "*O[C@@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin-3-gentiobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin-3-gentiobioside",
            "MetaCyc: CPD-14820"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -494.04,
        "deltagerr": 4.54,
        "formula": "C27H29O17",
        "id": "cpd31674",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.524,
        "name": "quercetin-3-gentiobioside",
        "notes": [
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        "pka": "1:29:6.37;1:30:8.66;1:31:11.73;1:32:7.87;1:36:13.63;1:37:14.21;1:38:12.67;1:39:12.21",
        "pkb": "1:29:-7.70;1:30:-6.74;1:31:-6.32;1:32:-6.40;1:36:-3.68;1:37:-3.68;1:38:-3.95;1:39:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(L-threo-1,2,3-trihydroxypropyl)-pterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(L-threo-1,2,3-trihydroxypropyl)-pterin; monapterin",
            "MetaCyc: CPD-15308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.1,
        "deltagerr": 2.83,
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 253.217,
        "name": "6-(L-threo-1,2,3-trihydroxypropyl)-pterin",
        "notes": [
            "GC",
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        ],
        "pka": "1:14:9.99;1:15:15.68;1:16:14.03;1:17:12.46",
        "pkb": "1:10:-5.41;1:12:-6.89;1:13:-0.72;1:15:-2.98;1:16:-3.61;1:17:-3.90",
        "smiles": "Nc1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methyl-L-kynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methyl-L-kynurenine",
            "MetaCyc: CPD-18908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.69,
        "deltagerr": 1.2,
        "formula": "C11H14N2O4",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 238.243,
        "name": "3-hydroxy-4-methyl-L-kynurenine",
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            "EQU"
        ],
        "pka": "1:4:16.49;1:13:18.84;1:15:10.21;1:17:1.16",
        "pkb": "1:12:8.94;1:13:3.59;1:14:-9.87;1:15:-6.05",
        "smiles": "Cc1ccc(C(=O)C[C@H]([NH3+])C(=O)[O-])c(N)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one; scutellarein 7-methyl ether; sorbifolin",
            "MetaCyc: CPD-15630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -132.87,
        "deltagerr": 2.5,
        "formula": "C16H12O6",
        "id": "cpd31677",
        "inchikey": "UWARRXZVZDFPQU-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 300.267,
        "name": "5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.76;1:19:12.58;1:20:7.56",
        "pkb": "1:17:-6.39;1:18:-8.12;1:19:-5.40;1:20:-6.76;1:21:-4.79;1:22:-5.52",
        "smiles": "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-D-galactose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-D-galactose 6-phosphate",
            "MetaCyc: CPD-15984"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.41,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd31678",
        "inchikey": "VFRROHXSMXFLSN-KCDKBNATSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "aldehydo-D-galactose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.26;1:9:15.15;1:10:13.09;1:11:14.10;1:12:1.49;1:14:6.52",
        "pkb": "1:7:-7.63;1:8:-3.89;1:9:-3.54;1:10:-3.68;1:11:-3.65",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerolphosphate (1-palmitoyl, 2-myristoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerolphosphate (1-palmitoyl, 2-myristoyl)",
            "MetaCyc: CPD-18398"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -628.64,
        "deltagerr": 2.83,
        "formula": "C36H69O13P2",
        "id": "cpd31679",
        "inchikey": "GLZAOZNOJVVKKP-SZAHLOSFSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 771.881,
        "name": "phosphatidylglycerolphosphate (1-palmitoyl, 2-myristoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:13.70;1:41:1.35;1:42:6.53;1:44:2.04",
        "pkb": "1:37:-3.41;1:38:-6.74;1:39:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4E)-2-hydroxy-6-oxo-(4-bromophenoxy)-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-hydroxy-6-oxo-(4-bromophenoxy)-hexa-2,4-dienoate",
            "MetaCyc: CPD-18750"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.77,
        "deltagerr": 1.2,
        "formula": "C12H8BrO5",
        "id": "cpd31680",
        "inchikey": "BJPLOSJNYFOVTL-PGSNLPAFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.096,
        "name": "(2Z,4E)-2-hydroxy-6-oxo-(4-bromophenoxy)-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:11.30;1:17:2.87",
        "pkb": "1:14:-6.26;1:15:-6.94",
        "smiles": "O=C(/C=C/C=C(\\O)C(=O)[O-])Oc1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferroheme o",
        "abstract_compound": null,
        "aliases": [
            "Name: ferroheme o",
            "MetaCyc: CPD-17063"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H56FeN4O5",
        "id": "cpd31681",
        "inchikey": "FISPASSVCDRERW-ARQJTVBPSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.852,
        "name": "ferroheme o",
        "notes": [
            "GC"
        ],
        "pka": "1:54:14.45;1:55:3.43;1:57:4.04",
        "pkb": "1:54:-3.04",
        "smiles": "C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c([C@@H](O)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:1-2-16:1-phosphatidylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:1-2-16:1-phosphatidylethanolamine; 16:1-16:1-PE; phosphatidylethanolamine (1-16:1-2-16:1)",
            "MetaCyc: CPD-17086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -296.51,
        "deltagerr": 2.83,
        "formula": "C37H70NO8P",
        "id": "cpd31682",
        "inchikey": "PGPMCWZMPPZJML-NAFNZUQFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 687.936,
        "name": "1-16:1-2-16:1-phosphatidylethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:42:1.87",
        "pkb": "1:38:10.00;1:39:-6.74;1:40:-7.35",
        "smiles": "CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-L-tryptophan",
            "MetaCyc: CPD-20578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.09,
        "deltagerr": 1.2,
        "formula": "C11H12N2O3",
        "id": "cpd31683",
        "inchikey": "QSHLMQDRPXXYEE-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.227,
        "name": "4-hydroxy-L-tryptophan",
        "notes": [
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            "EQU"
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        "pka": "1:13:17.88;1:14:8.97;1:16:2.20",
        "pkb": "1:12:9.61;1:14:-5.64",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2cccc(O)c12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine O",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine O",
            "MetaCyc: CPD-20787"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30ClN2O3",
        "id": "cpd31684",
        "inchikey": "YDTKJOAZBMNVEQ-SNUJMJNFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.98,
        "name": "ambiguine O",
        "notes": [
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        ],
        "pka": "1:7:16.21;1:29:15.48;1:31:11.35;1:32:12.25",
        "pkb": "1:30:-8.31;1:31:-4.35;1:32:-4.09",
        "smiles": "C#[N+][C@]12[C@H](O)C(=O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacitracin A",
        "abstract_compound": null,
        "aliases": [
            "Name: bacitracin A",
            "MetaCyc: CPD-19353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -405.79,
        "deltagerr": 8.16,
        "formula": "C66H103N17O16S",
        "id": "cpd31685",
        "inchikey": "CLKOFPXJLQSYAH-WJMOZNSPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1423.712,
        "name": "bacitracin A",
        "notes": [
            "GC"
        ],
        "pka": "1:77:12.29;1:78:11.61;1:79:13.26;1:85:3.81;1:88:3.19",
        "pkb": "1:67:9.63;1:69:8.43;1:72:6.53",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC[NH3+])NC2=O)[C@@H](C)CC)CS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methylquinoline",
            "MetaCyc: CPD-15137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.42,
        "deltagerr": 1.08,
        "formula": "C10H9N",
        "id": "cpd31686",
        "inchikey": "JRLTTZUODKEYDH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.188,
        "name": "8-methylquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:4.58",
        "smiles": "Cc1cccc2cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "senecioyl-pyrrothine",
        "abstract_compound": null,
        "aliases": [
            "Name: senecioyl-pyrrothine",
            "MetaCyc: CPD-17963"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.13,
        "deltagerr": 2.71,
        "formula": "C11H12N2O2S2",
        "id": "cpd31687",
        "inchikey": "JFEBCAJATWCFMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.348,
        "name": "senecioyl-pyrrothine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.55",
        "pkb": "1:14:-4.10;1:15:-9.35",
        "smiles": "CC(C)=CC(=O)Nc1c2sscc-2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylphenyl cyanocobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylphenyl cyanocobamide; 4-methylphenyl-Cobeta-cyanocobamide; p-cresolyl cyanocobamide",
            "MetaCyc: CPD-20871"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H86CoN12O15P",
        "id": "cpd31688",
        "inchikey": "DRSBCWOWROGMTP-TWJOIROISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1317.325,
        "name": "4-methylphenyl cyanocobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:61:16.08;1:62:15.57;1:67:15.06;1:72:14.43;1:80:12.34;1:82:1.82",
        "pkb": "1:72:-2.98;1:76:-1.17;1:79:-0.55;1:80:-3.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@H](Oc8ccc(C)cc8)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C#N)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(L-threonyl)-2-acetamido-2-deoxy-beta-uronatemannosyl-(1->4)-2,3-diacetamido-2,3-dideoxy-beta-D-uronateglucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(L-threonyl)-2-acetamido-2-deoxy-beta-uronatemannosyl-(1->4)-2,3-diacetamido-2,3-dideoxy-beta-D-uronateglucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17862"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -598.65,
        "deltagerr": 7.43,
        "formula": "C85H137N5O23P",
        "id": "cpd31689",
        "inchikey": "JOLCRYASIXNYAW-KKCXFMQFSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1628.011,
        "name": "6-(L-threonyl)-2-acetamido-2-deoxy-beta-uronatemannosyl-(1->4)-2,3-diacetamido-2,3-dideoxy-beta-D-uronateglucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:79:19.85;1:87:12.35;1:88:12.00;1:89:12.76;1:90:11.58;1:101:3.07;1:103:3.66;1:105:1.61",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](C(=O)[O-])O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OCCC(C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C)[C@@H]2NC(C)=O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "megalomicin C1",
        "abstract_compound": null,
        "aliases": [
            "Name: megalomicin C1; megalomycin C1",
            "MetaCyc: CPD-14691"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H86N2O17",
        "id": "cpd31690",
        "inchikey": "NGOSGEYHKQYUTN-VPHMTOQDSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 963.211,
        "name": "megalomicin C1",
        "notes": [
            "GC"
        ],
        "pka": "1:54:13.69;1:55:12.55;1:56:14.52;1:58:13.08",
        "pkb": "1:49:9.30;1:50:8.70;1:54:-3.41;1:55:-3.75;1:56:-3.43;1:58:-3.64;1:64:-4.35",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)[C@](C)(O[C@H]2C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferroheme i",
        "abstract_compound": null,
        "aliases": [
            "Name: ferroheme i",
            "MetaCyc: CPD-19775"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H56FeN4O6",
        "id": "cpd31691",
        "inchikey": "DUDFUCVGSNDDBK-ONCSLILDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.852,
        "name": "ferroheme i",
        "notes": [
            "GC"
        ],
        "pka": "1:54:14.78;1:55:14.18;1:56:3.97;1:58:3.37",
        "pkb": "1:54:-3.02;1:55:-3.04",
        "smiles": "C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe-2]31n3c(c(C)c(C(O)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-4,4'-diapolycopene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-4,4'-diapolycopene",
            "MetaCyc: CPD-20452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 185.37,
        "deltagerr": 6.22,
        "formula": "C30H40O",
        "id": "cpd31692",
        "inchikey": "PNNSOSTZWAFLPH-FXMPDBABSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.645,
        "name": "4-hydroxy-4,4'-diapolycopene",
        "notes": [
            "GC"
        ],
        "pka": "1:31:16.76",
        "pkb": "1:31:-2.03",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-hydroxy-ent-cassadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-hydroxy-ent-cassadiene; ent-cassa-12,15-dien-2beta,3beta-diol",
            "MetaCyc: CPD-20413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.27,
        "deltagerr": 4.13,
        "formula": "C20H32O2",
        "id": "cpd31693",
        "inchikey": "FMPZXFBEGPUMKF-HUIUSYGUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "2alpha-hydroxy-ent-cassadiene",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.16;1:22:13.63",
        "pkb": "1:21:-3.16;1:22:-3.34",
        "smiles": "C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]32C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate",
            "MetaCyc: CPD-18473"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.55,
        "deltagerr": 1.34,
        "formula": "C7H5Cl2O4",
        "id": "cpd31694",
        "inchikey": "FWNSMLHCALJOPS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.02,
        "name": "2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.55;1:11:3.29",
        "pkb": "1:12:-6.93",
        "smiles": "CC1=CC(Cl)(C(Cl)C(=O)[O-])OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-3-methyltritriacontane-8,10-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-3-methyltritriacontane-8,10-diol; C34-phthiocerol B",
            "MetaCyc: CPD-18614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 626.56,
        "deltagerr": 2.62,
        "formula": "C34H70O3",
        "id": "cpd31695",
        "inchikey": "URNPNEFBHYULJH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.925,
        "name": "2-methoxy-3-methyltritriacontane-8,10-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:15.58;1:36:14.88",
        "pkb": "1:35:-2.72;1:36:-2.72;1:37:-4.12",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methylanhydrofusarubinlactol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methylanhydrofusarubinlactol",
            "MetaCyc: CPD-18189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -150.45,
        "deltagerr": 2.98,
        "formula": "C16H14O7",
        "id": "cpd31696",
        "inchikey": "IERLAWKSKLMRTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.282,
        "name": "8-O-methylanhydrofusarubinlactol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:10.18;1:18:9.21;1:20:11.70",
        "pkb": "1:17:-7.73;1:18:-4.71;1:19:-9.61;1:20:-4.32;1:21:-4.44;1:22:-4.92;1:23:-5.41",
        "smiles": "COc1cc(OC)c2c(c1O)C(=O)C1=C(C2=O)C(O)OC(C)=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusarinine C",
        "abstract_compound": null,
        "aliases": [
            "Name: fusarinine C",
            "MetaCyc: CPD-19128"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -306.32,
        "deltagerr": 4.43,
        "formula": "C33H56FeN6O12",
        "id": "cpd31697",
        "inchikey": "RPYRPYOFJKIBBH-BBXZRSJSSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 783.677,
        "name": "fusarinine C",
        "notes": [
            "GC"
        ],
        "pka": "1:46:8.37;1:47:8.82;1:48:9.29;2:1:5.46",
        "pkb": "1:34:6.61;1:35:7.53;1:36:7.08;1:40:-3.21;1:41:-3.82;1:46:-5.51;1:47:-5.51;1:48:-5.51",
        "smiles": "C/C1=C/C(=O)N(O)CCCC([NH3+])C(=O)OCC/C(C)=C\\C(=O)N(O)CCCC([NH3+])C(=O)OCC/C(C)=C\\C(=O)N(O)CCCC(N)C(=O)OCC1.[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-alpha-D-kijanose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-alpha-D-kijanose",
            "MetaCyc: CPD-16422"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28N4O16P2",
        "id": "cpd31698",
        "inchikey": "KFMWANAPAPYQJS-XEGLKDIPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.395,
        "name": "dTDP-alpha-D-kijanose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:13.13;1:21:9.96;1:24:14.07;1:31:3.18;1:33:1.74",
        "pkb": "1:24:-3.24;1:25:-5.05;1:36:-4.49;1:37:-3.97",
        "smiles": "COC(=O)N[C@H]1[C@@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C[C@]1(C)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "linoleyl-AMP",
        "abstract_compound": null,
        "aliases": [
            "Name: linoleyl-AMP",
            "MetaCyc: CPD-17731"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -220.16,
        "deltagerr": 3.41,
        "formula": "C28H43N5O8P",
        "id": "cpd31699",
        "inchikey": "QVDHMNHQFWWZID-XXLPZNOGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.65,
        "name": "linoleyl-AMP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.54;1:35:13.98;1:36:12.46;1:38:0.83",
        "pkb": "1:29:-6.38;1:30:3.94;1:31:-7.80;1:32:-1.06;1:35:-3.67;1:36:-3.85;1:40:-5.00",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-choloroquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-choloroquinoline",
            "MetaCyc: CPD-15139"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 110.52,
        "deltagerr": 1.0,
        "formula": "C9H6ClN",
        "id": "cpd31700",
        "inchikey": "RUSMDMDNFUYZTM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.606,
        "name": "8-choloroquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:2.94",
        "smiles": "Clc1cccc2cccnc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(glutathion-S-yl)-2-methylbut-3-en-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(glutathion-S-yl)-2-methylbut-3-en-1-ol; 2-glutathionyl-2-methylbut-3-en-1-ol",
            "MetaCyc: CPD-19029"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.12,
        "deltagerr": 1.68,
        "formula": "C15H24N3O7S",
        "id": "cpd31701",
        "inchikey": "LOAQFXHGDMJPJC-WUAMPTBBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.43,
        "name": "2-(glutathion-S-yl)-2-methylbut-3-en-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.40;1:18:12.46;1:19:15.01;1:22:3.75;1:25:1.80",
        "pkb": "1:16:9.31;1:19:-2.91;1:20:-1.83",
        "smiles": "C=CC(C)(CO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha, 7beta-dihydroxytaxusin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha, 7beta-dihydroxytaxusin",
            "MetaCyc: CPD-14479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -313.21,
        "deltagerr": 7.1,
        "formula": "C28H40O10",
        "id": "cpd31702",
        "inchikey": "VWTJGLYGEBYALH-OIXKZJJISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.618,
        "name": "2alpha, 7beta-dihydroxytaxusin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:14.23;1:34:14.84",
        "pkb": "1:29:-6.84;1:30:-7.62;1:31:-7.19;1:32:-6.41;1:33:-3.01;1:34:-2.99",
        "smiles": "C=C1C2[C@H](O)C3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](O)C[C@@H]1OC(C)=O)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-[aziridin-1-yl]-2,4-dinitrobenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-[aziridin-1-yl]-2,4-dinitrobenzamide; CB1954",
            "MetaCyc: CPD0-2575"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31703",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "5-[aziridin-1-yl]-2,4-dinitrobenzamide",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-alpha-D-fucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-fucosamine",
            "MetaCyc: CPD-15696"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd31704",
        "inchikey": "XOCCAGJZGBCJME-VDUCJHRSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "N-acetyl-alpha-D-fucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.89;1:11:13.57;1:12:14.52;1:13:11.63",
        "pkb": "1:10:-1.57;1:11:-3.60;1:12:-3.52;1:13:-4.23;1:14:-4.52",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactosyl-deoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactosyl-deoxycholate; deoxycholayl-24-galactoside",
            "MetaCyc: CPD-19689"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -295.13,
        "deltagerr": 7.42,
        "formula": "C30H50O9",
        "id": "cpd31705",
        "inchikey": "LPVGHTWOGSYJGC-AAEPZSDASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.72,
        "name": "beta-D-galactosyl-deoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:15.03;1:32:18.30;1:35:13.19;1:36:14.42;1:37:12.20",
        "pkb": "1:31:-2.98;1:32:-1.40;1:33:-0.35;1:34:-7.19;1:35:-3.65;1:36:-3.68;1:37:-3.96;1:38:-4.40",
        "smiles": "C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethylbacteriochlorophyll d",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethylbacteriochlorophyll d",
            "MetaCyc: CPD-18851"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H59MgN4O4",
        "id": "cpd31706",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.334,
        "name": "(31R)-8,12-diethylbacteriochlorophyll d",
        "notes": [
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        ],
        "pka": "1:23:16.18;1:54:14.83",
        "pkb": "1:54:-2.86;1:55:-7.75;1:56:-6.95",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(C)c5[nH]1~[Mg]41n4c(c(C)c([C@@H](C)O)c4C=5)C=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chaetoglobosin A",
        "abstract_compound": null,
        "aliases": [
            "Name: chaetoglobosin A",
            "MetaCyc: CPD-17433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H36N2O5",
        "id": "cpd31707",
        "inchikey": "OUMWCYMRLMEZJH-VOXRAUTJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.647,
        "name": "chaetoglobosin A",
        "notes": [
            "GC"
        ],
        "pka": "1:33:16.17;1:34:14.27;1:37:12.82",
        "pkb": "1:36:-7.21;1:37:-3.75;1:38:-2.56;1:39:-4.51",
        "smiles": "C/C1=C\\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetylamino-4-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetylamino-4-hydroxybenzoate; 3-acetylamino-4-hydroxybenzoic acid",
            "MetaCyc: CPD-14877"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.94,
        "deltagerr": 0.83,
        "formula": "C9H8NO4",
        "id": "cpd31708",
        "inchikey": "BXBFVCYLJXGOGI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.166,
        "name": "3-acetylamino-4-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.41;1:12:8.95;1:14:4.23",
        "pkb": "1:11:-4.51;1:12:-6.29",
        "smiles": "CC(=O)Nc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-fucono-1,4-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-fucono-1,4-lactone",
            "MetaCyc: CPD-17154"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -82.56,
        "deltagerr": 0.49,
        "formula": "C6H10O5",
        "id": "cpd31709",
        "inchikey": "VASLEPDZAKCNJX-MGCNEYSASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.142,
        "name": "L-fucono-1,4-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.58;1:8:13.63;1:9:11.63",
        "pkb": "1:7:-3.06;1:8:-3.74;1:9:-4.26;1:10:-7.45",
        "smiles": "C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate",
            "MetaCyc: CPD-18127"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.83,
        "deltagerr": 1.59,
        "formula": "C9H7O5",
        "id": "cpd31710",
        "inchikey": "RBVIYJGRPOEJCS-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.151,
        "name": "2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.01;1:13:3.23",
        "pkb": "1:10:-4.56;1:11:-4.12;1:14:-6.22",
        "smiles": "O=C/C=C/C1=CC(O)OC(C(=O)[O-])=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lyciumoside I",
        "abstract_compound": null,
        "aliases": [
            "Name: lyciumoside I",
            "MetaCyc: CPD-20543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -290.93,
        "deltagerr": 3.6,
        "formula": "C32H54O12",
        "id": "cpd31711",
        "inchikey": "HQUVEBJUUSKUCJ-JQBAREHQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.771,
        "name": "lyciumoside I",
        "notes": [
            "GC"
        ],
        "pka": "1:33:15.33;1:34:14.90;1:35:12.98;1:36:13.45;1:37:14.16;1:38:14.55;1:39:12.43;1:40:11.91",
        "pkb": "1:33:-2.98;1:34:-2.98;1:35:-3.65;1:36:-3.65;1:37:-3.68;1:38:-3.68;1:39:-3.95;1:40:-3.95",
        "smiles": "C=CC(C)(CC/C=C(\\C)CC/C=C(\\C)CC/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-pyruvyl-beta-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-L-fucosyl-(1->4)-3-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucosyl-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-pyruvyl-beta-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-L-fucosyl-(1->4)-3-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucosyl-diphosphoundecaprenol; M-antigen monomer undecaprenyl diphosphate; UndPP-linked colanic acid; lipid-linked colanic acid monomer",
            "MetaCyc: CPD0-2640"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1188.37,
        "deltagerr": 11.47,
        "formula": "C96H150O39P2",
        "id": "cpd31712",
        "inchikey": "SXHPWYMWCDJBMK-OVVBZIDGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1990.165,
        "name": "4,6-pyruvyl-beta-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-L-fucosyl-(1->4)-3-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucosyl-diphosphoundecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:87:11.87;1:108:19.41;1:109:12.35;1:110:12.83;1:112:3.54;1:114:3.04;1:116:2.56;1:118:1.68",
        "pkb": "1:108:-3.95;1:109:-3.97;1:110:-3.96",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3O[C@@H](C)[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]5O[C@@H](C(=O)[O-])[C@H](O[C@@H]6O[C@@H]7CO[C@@](C)(C(=O)[O-])O[C@@H]7[C@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@H](OC(C)=O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(6-methyl)heptanoyl-6-(2-methyl)butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(6-methyl)heptanoyl-6-(2-methyl)butyrate",
            "MetaCyc: CPD-20302"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -510.39,
        "deltagerr": 3.4,
        "formula": "C35H60O15",
        "id": "cpd31713",
        "inchikey": "FVKLZMWSTDCRNH-WFPWECRHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 720.85,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(6-methyl)heptanoyl-6-(2-methyl)butyrate",
        "notes": [
            "GC"
        ],
        "pka": "1:36:14.79;1:37:13.39;1:39:13.99;1:40:12.09",
        "pkb": "1:36:-2.98;1:37:-3.46;1:38:-7.06;1:39:-3.69;1:40:-4.04;1:45:-3.98;1:49:-4.60;1:50:-5.34",
        "smiles": "CCC(C)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@@H](OC(=O)CCCCC(C)C)[C@@H]1OC(=O)C(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isopatulin",
        "abstract_compound": null,
        "aliases": [
            "Name: isopatulin; neopatulin",
            "MetaCyc: CPD-16725"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -97.13,
        "deltagerr": 2.3,
        "formula": "C7H6O4",
        "id": "cpd31714",
        "inchikey": "ZGBMSNKHUHZKEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.122,
        "name": "isopatulin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:11.97",
        "pkb": "1:8:-4.12;1:9:-7.02;1:10:-4.37",
        "smiles": "O=C1C=C2COC(O)C=C2O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oroxylin A 7-O-beta-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: oroxylin A 7-O-beta-D-glucuronate",
            "MetaCyc: CPD-15109"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -295.09,
        "deltagerr": 3.14,
        "formula": "C22H19O11",
        "id": "cpd31715",
        "inchikey": "QXIPXNZUEQYPLZ-QSUZLTIMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.385,
        "name": "oroxylin A 7-O-beta-D-glucuronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:19.80;1:24:7.89;1:25:14.76;1:26:13.27;1:27:12.22;1:28:2.71",
        "pkb": "1:24:-5.57;1:25:-3.69;1:26:-3.73;1:27:-3.95;1:30:-5.08;1:33:-4.33",
        "smiles": "COc1c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[2-(1,3-dioxan-2-yl)ethanesulfinyl]-5-phenyl-1,3,4-oxadiazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-(1,3-dioxan-2-yl)ethanesulfinyl]-5-phenyl-1,3,4-oxadiazole",
            "MetaCyc: CPD-20002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H16N2O4S",
        "id": "cpd31716",
        "inchikey": "DGIATUPZCIFWQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.351,
        "name": "2-[2-(1,3-dioxan-2-yl)ethanesulfinyl]-5-phenyl-1,3,4-oxadiazole",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.72",
        "pkb": "1:15:-2.37;1:16:-4.53;1:18:-3.93;1:19:-5.07",
        "smiles": "O=S(CCC1OCCCO1)c1nnc(-c2ccccc2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-methyl-3-phenylpropylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-3-phenylpropylamine; 1-phenyl-3-amino-butan; 3-amino-1-phenylbutane; 4-phenylbutan-2-amine; alpha-methyl-benzenepropanamine; alpha-methyl-phenethylamine",
            "MetaCyc: CPD-14699"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 186.01,
        "deltagerr": 0.72,
        "formula": "C10H16N",
        "id": "cpd31717",
        "inchikey": "WECUIGDEWBNQJJ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.243,
        "name": "1-methyl-3-phenylpropylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:10.27",
        "smiles": "CC([NH3+])CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-oxo-L-prolyl-L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-oxo-L-prolyl-L-valine; L-pyroglutamyl-L-valine",
            "MetaCyc: CPD-20363"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.46,
        "deltagerr": 1.26,
        "formula": "C10H15N2O4",
        "id": "cpd31718",
        "inchikey": "DTSWLLBBGHRXQH-UUEFVBAFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.239,
        "name": "5-oxo-L-prolyl-L-valine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:11.45;1:12:13.39;1:15:3.86",
        "pkb": "1:13:-2.18;1:14:-4.27",
        "smiles": "CC(C)C(NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta-acetoxy-10beta-hydroxyprobotryane",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta-acetoxy-10beta-hydroxyprobotryane",
            "MetaCyc: CPD-20913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H28O4",
        "id": "cpd31719",
        "inchikey": "GSDZRFYWOYTOSY-ALNQPHHGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.406,
        "name": "4beta-acetoxy-10beta-hydroxyprobotryane",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.97;1:20:13.80",
        "pkb": "1:18:-7.00;1:19:-2.87;1:20:-3.31",
        "smiles": "CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)C[C@@]3(C)CC(C)(C)[C@H]1[C@]23O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-hydroxy-1H-indol-3-yl)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-hydroxy-1H-indol-3-yl)acetate; 2-hydroxy-IAA; 2-hydroxy-indole-3-acetate; 2-hydroxy-indole-3-acetic acid; 2-hydroxy-indoleacetic acid",
            "MetaCyc: CPD-15555"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -62.09,
        "deltagerr": 1.66,
        "formula": "C10H8NO3",
        "id": "cpd31720",
        "inchikey": "CBECDMSAFNHLHY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.178,
        "name": "(2-hydroxy-1H-indol-3-yl)acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:19.43;1:13:4.27;1:14:8.65",
        "pkb": "1:14:-8.63",
        "smiles": "O=C([O-])Cc1c(O)[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-GlcA-(1->4)-beta-D-Glc-DolP; beta-D-glucuronosyl-(1->4)-beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17892"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -352.36,
        "deltagerr": 5.69,
        "formula": "C67H111O15P",
        "id": "cpd31721",
        "inchikey": "VLMMSEFJPXMEJS-XPNFCWCYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1187.579,
        "name": "beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "notes": [
            "GC"
        ],
        "pka": "1:64:19.81;1:69:14.82;1:70:13.23;1:71:13.93;1:72:12.50;1:73:11.95;1:74:3.22;1:76:1.61",
        "pkb": "1:69:-3.69;1:70:-3.73;1:71:-3.69;1:72:-3.95;1:73:-3.96",
        "smiles": "C/C(=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(mercaptomethyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(mercaptomethyl)-L-cysteine; S-(sulfanylmethyl)-L-cysteine",
            "MetaCyc: CPD-19493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.41,
        "deltagerr": 1.64,
        "formula": "C4H9NO2S2",
        "id": "cpd31722",
        "inchikey": "VOGYCJZGORDPOR-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.241,
        "name": "S-(mercaptomethyl)-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.33;1:8:9.79",
        "pkb": "1:5:9.02",
        "smiles": "[NH3+][C@@H](CSCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-chloro-D-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-chloro-D-tryptophan",
            "MetaCyc: CPD-21264"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.36,
        "deltagerr": 1.62,
        "formula": "C11H11ClN2O2",
        "id": "cpd31723",
        "inchikey": "FICLVQOYKYBXFN-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.673,
        "name": "6-chloro-D-tryptophan",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.79;1:15:2.11",
        "pkb": "1:13:9.40",
        "smiles": "[NH3+][C@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-9,12,15,18,21-pentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-9,12,15,18,21-pentaenoyl-CoA; (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA; 3-oxotetracosapentaenoyl-CoA; all-cis-9,12,15,18,21-3-oxotetracosapentaenoyl-CoA",
            "MetaCyc: CPD-17332"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -30.86,
        "deltagerr": 3.57,
        "formula": "C45H66N7O18P3S",
        "id": "cpd31724",
        "inchikey": "UQPANOGFYCZRAV-AFQBPCMKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.034,
        "name": "(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-9,12,15,18,21-pentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:9.86;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-hydroxydiacetoxyscirpenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxydiacetoxyscirpenol; NEO; neosolaniol",
            "MetaCyc: CPD-18505"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O8",
        "id": "cpd31725",
        "inchikey": "TVZHDVCTOCZDNE-MPNYEMCZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.41,
        "name": "8-hydroxydiacetoxyscirpenol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.60;1:23:13.06",
        "pkb": "1:20:-6.70;1:21:-7.31;1:22:-2.98;1:23:-3.64;1:25:-3.93;1:27:-4.57",
        "smiles": "CC(=O)OC[C@]12C[C@H](O)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R)-2,3,4-trihydroxybutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-2,3,4-trihydroxybutanoate; D-erythronate",
            "MetaCyc: CPD-19877"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.86,
        "deltagerr": 0.25,
        "formula": "C4H7O5",
        "id": "cpd31726",
        "inchikey": "JPIJQSOTBSSVTP-PWNYCUMCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.096,
        "name": "(2R,3R)-2,3,4-trihydroxybutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.77;1:6:14.36;1:7:13.03;1:8:3.40",
        "pkb": "1:5:-2.98;1:6:-3.59;1:7:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-conhydrine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-conhydrine",
            "MetaCyc: CPD-14511"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -14.71,
        "deltagerr": 1.17,
        "formula": "C8H18NO",
        "id": "cpd31727",
        "inchikey": "VCCAAURNBULZRR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.236,
        "name": "(+)-conhydrine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.61",
        "pkb": "1:9:9.98;1:10:-2.97",
        "smiles": "CCC(O)C1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy T-2 toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy T-2 toxin",
            "MetaCyc: CPD-18503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H32O7",
        "id": "cpd31728",
        "inchikey": "QIEPESYLHXEYLK-TZTBJABISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.491,
        "name": "4-deoxy T-2 toxin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:14.08",
        "pkb": "1:23:-6.73;1:24:-3.20;1:25:-7.33;1:27:-3.93;1:29:-4.57",
        "smiles": "CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=CC1OC1[C@H](O)CC2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4R,6R,8R)-2,4,6,8-tetramethyldocosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,6R,8R)-2,4,6,8-tetramethyldocosanoate; (2R,4R,6R,8R)-2,4,6,8-tetramethyldocosanoic acid; C26 mycocerosate; C26 mycocerosic acid",
            "MetaCyc: CPD-18663"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 453.86,
        "deltagerr": 2.05,
        "formula": "C26H51O2",
        "id": "cpd31729",
        "inchikey": "WRXDYDWBMRHDPJ-ZGFBMJKBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.688,
        "name": "(2R,4R,6R,8R)-2,4,6,8-tetramethyldocosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:5.07",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0); M(IP)2C-D (C26); inositol phosphomannosylinositol phosphoceramide D (18:0/26:0); inositol phosphomannosylinositol phosphoceramide D (C26)",
            "MetaCyc: CPD-16372"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1063.68,
        "deltagerr": 5.56,
        "formula": "C62H119NO27P2",
        "id": "cpd31730",
        "inchikey": "SQXZQHDWAOQNOP-MJWOLKCGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1372.56,
        "name": "Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:63:12.78;1:67:11.79;1:69:13.56;1:75:13.16;1:78:14.11;1:79:12.31;1:81:2.14;1:83:1.54",
        "pkb": "1:67:-4.02;1:69:-3.68;1:75:-3.67;1:78:-3.67;1:79:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "valinomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: valinomycin",
            "MetaCyc: CPD-20899"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 399.55,
        "deltagerr": 17.27,
        "formula": "C54H90N6O18",
        "id": "cpd31731",
        "inchikey": "FCFNRCROJUBPLU-DNDCDFAISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1111.334,
        "name": "valinomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:55:11.19;1:56:11.80;1:57:12.65;1:58:11.55;1:59:12.04;1:60:12.29",
        "pkb": "",
        "smiles": "CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-Gly",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Gly; L-isoleucyl-glycine",
            "MetaCyc: CPD-20377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.92,
        "deltagerr": 0.69,
        "formula": "C8H16N2O3",
        "id": "cpd31732",
        "inchikey": "UCGDDTHMMVWVMV-FSPLSTOPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.226,
        "name": "Ile-Gly",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.57;1:11:3.94",
        "pkb": "1:9:8.51;1:13:-4.03",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxy-2-ketospirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxy-2-ketospirilloxanthin; 2'-hydroxy-2-oxospirilloxanthin",
            "MetaCyc: CPD-16863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 742.75,
        "deltagerr": 5.83,
        "formula": "C42H58O4",
        "id": "cpd31733",
        "inchikey": "UMEYQXNKNUVLNE-YDDLGYPNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.918,
        "name": "2'-hydroxy-2-ketospirilloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:13.62",
        "pkb": "1:43:-3.40;1:44:-5.62;1:45:-3.87;1:46:-4.45",
        "smiles": "COC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-demethylindolmycin",
        "abstract_compound": null,
        "aliases": [
            "Name: N-demethylindolmycin",
            "MetaCyc: CPD-18933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.13,
        "deltagerr": 2.05,
        "formula": "C13H13N3O2",
        "id": "cpd31734",
        "inchikey": "JMQXZRUQJGJVSC-DKSCNQEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.265,
        "name": "N-demethylindolmycin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:8.39;1:14:19.04;1:15:16.31",
        "pkb": "1:16:-0.59",
        "smiles": "C[C@H](c1c[nH]c2ccccc12)C1OC(N)=NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy17-hydroxydocosa-5,7,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy17-hydroxydocosa-5,7,10,13,15,19-hexaenoate; 4S-hydroperoxy,17R-hydroxydocosahexaenoate",
            "MetaCyc: CPD66-72"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.11,
        "deltagerr": 3.12,
        "formula": "C22H31O5",
        "id": "cpd31735",
        "inchikey": "ZKUDWLWHTKEJGJ-VDOHSOROSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy17-hydroxydocosa-5,7,10,13,15,19-hexaenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:17.72;1:24:4.45;1:26:11.71",
        "pkb": "1:23:-1.61;1:26:-4.24;1:27:-5.10",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha-hydroxydihydroilludin M",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha-hydroxydihydroilludin M",
            "MetaCyc: CPD-20152"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.95,
        "deltagerr": 4.18,
        "formula": "C15H22O4",
        "id": "cpd31736",
        "inchikey": "NMLDIEWGTYDDJB-XBFCOCLRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.336,
        "name": "4alpha-hydroxydihydroilludin M",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.36;1:18:13.69;1:19:12.69",
        "pkb": "1:16:-7.80;1:17:-3.23;1:18:-3.33;1:19:-3.78",
        "smiles": "CC1(C)CC2=C([C@H]1O)[C@](C)(O)C1(CC1)[C@@](C)(O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyrate",
            "MetaCyc: CPD-20291"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -446.45,
        "deltagerr": 2.89,
        "formula": "C22H38O13",
        "id": "cpd31737",
        "inchikey": "ZIOCOLRVNXZCOM-LWUDQGBZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.534,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyrate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.01;1:24:14.48;1:25:13.46;1:26:13.95;1:27:12.85;1:28:12.03",
        "pkb": "1:23:-2.98;1:24:-2.98;1:25:-3.46;1:26:-3.69;1:27:-3.71;1:28:-4.04;1:31:-4.11;1:34:-4.71",
        "smiles": "CCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1alpha-hydroxyandrost-4-ene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha-hydroxyandrost-4-ene-3,17-dione; 1alpha-hydroxyandrostenedione",
            "MetaCyc: CPD-18924"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.27,
        "deltagerr": 6.82,
        "formula": "C19H26O3",
        "id": "cpd31738",
        "inchikey": "JVRABWKGNATXPC-HQRJMKCBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.413,
        "name": "1alpha-hydroxyandrost-4-ene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.52;1:22:14.44",
        "pkb": "1:20:-5.08;1:21:-7.48;1:22:-3.04",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@@]43C)[C@@H]1CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose mono-4-decanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose mono-4-decanoate; sucrose-4-decanoate",
            "MetaCyc: CPD-19020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.74,
        "deltagerr": 1.16,
        "formula": "C22H40O12",
        "id": "cpd31739",
        "inchikey": "QKZDOFMBLQQMTH-FSWVCPJQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.551,
        "name": "sucrose mono-4-decanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:15.04;1:24:14.54;1:25:13.28;1:27:14.10;1:28:13.72;1:29:12.45;1:30:11.87",
        "pkb": "1:23:-2.98;1:24:-2.98;1:25:-3.46;1:27:-3.69;1:28:-3.69;1:29:-3.95;1:30:-4.04;1:31:-4.39",
        "smiles": "CCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apicidin K",
        "abstract_compound": null,
        "aliases": [
            "Name: apicidin K",
            "MetaCyc: CPD-17959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 364.43,
        "deltagerr": 4.39,
        "formula": "C35H45N5O6",
        "id": "cpd31740",
        "inchikey": "FCBWXCCQWZSOPS-MGUFQOSJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.77,
        "name": "apicidin K",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:18.24;1:36:10.79;1:37:12.10;1:38:11.35;1:41:16.84",
        "pkb": "1:41:-1.96;1:42:-4.14;1:44:-3.18;1:45:-5.05",
        "smiles": "COn1cc(C[C@@H]2NC(=O)[C@H](CCCCCCO)NC(=O)[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-ethylheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ethylheptanoate",
            "MetaCyc: CPD-21105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.22,
        "deltagerr": 0.53,
        "formula": "C9H17O2",
        "id": "cpd31741",
        "inchikey": "RCVXVULZIOSNEI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.232,
        "name": "4-ethylheptanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:5.23",
        "pkb": "",
        "smiles": "CCCC(CC)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxylate; actinocin",
            "MetaCyc: CPD-18447"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -144.97,
        "deltagerr": 3.27,
        "formula": "C16H10N2O6",
        "id": "cpd31742",
        "inchikey": "KXRMREPJUITWDU-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.265,
        "name": "2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:19.93;1:20:4.08;1:22:2.36",
        "pkb": "1:17:-8.07;1:18:-8.78;1:19:-4.99;1:24:-7.93",
        "smiles": "Cc1c2oc3c(C)ccc(C(=O)[O-])c3nc-2c(C(=O)[O-])c(N)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-equol 4'-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-equol 4'-sulfate; 4',7-isoflavandiol 4'-sulfate",
            "MetaCyc: CPD-16825"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -154.0,
        "deltagerr": 2.23,
        "formula": "C15H13O6S",
        "id": "cpd31743",
        "inchikey": "UXOJWGSGKUYMIA-GFCCVEGCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.324,
        "name": "(S)-equol 4'-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:9.79;1:19:-2.05",
        "pkb": "1:16:-5.68;1:20:-4.86",
        "smiles": "O=S(=O)([O-])Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA",
            "MetaCyc: CPD-16521"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -404.19,
        "deltagerr": 2.71,
        "formula": "C34H42N7O19P3S",
        "id": "cpd31744",
        "inchikey": "NZEXFTJEVMQGIT-GMHMEAMDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 977.723,
        "name": "2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:9.80;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:42:-4.25",
        "smiles": "COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "geranylgeranyl bacteriochlorophyllide b",
        "abstract_compound": null,
        "aliases": [
            "Name: geranylgeranyl bacteriochlorophyllide b",
            "MetaCyc: CPD-18890"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H65MgN4O6",
        "id": "cpd31745",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.447,
        "name": "geranylgeranyl bacteriochlorophyllide b",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.81;1:51:12.56",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "C/C=C1/C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-heptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-heptanoyl-CoA",
            "MetaCyc: CPD-15659"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -374.8,
        "deltagerr": 1.97,
        "formula": "C28H44N7O18P3S",
        "id": "cpd31746",
        "inchikey": "VISQBWUSDZWVMM-FPVIQYCMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.673,
        "name": "3-hydroxy-heptanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:32:4.89;1:33:-7.46;1:34:-1.06;1:39:-3.87",
        "smiles": "CCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glycero-D-altro-octulose 8-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glycero-D-altro-octulose 8-phosphate; octulose 8-phosphate",
            "MetaCyc: CPD-17014"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -347.25,
        "deltagerr": 0.37,
        "formula": "C8H15O11P",
        "id": "cpd31747",
        "inchikey": "HBVGYHUWOQIXHJ-UIAUGNHASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.174,
        "name": "D-glycero-D-altro-octulose 8-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.98;1:11:15.36;1:12:12.07;1:13:12.79;1:14:14.59;1:15:13.46;1:16:1.49;1:18:6.52",
        "pkb": "1:9:-3.33;1:11:-3.54;1:12:-3.99;1:13:-3.64;1:14:-3.69;1:15:-3.65",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-3-methylbutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3-methylbutanoate; 3-hydroxy-3-methylbutyrate; 3-hydroxyisovalerate; beta-hydroxy-beta-methylbutyrate; beta-hydroxyisovalerate",
            "MetaCyc: CPD-14642"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.97,
        "deltagerr": 0.36,
        "formula": "C5H9O3",
        "id": "cpd31748",
        "inchikey": "AXFYFNCPONWUHW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.124,
        "name": "3-hydroxy-3-methylbutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.55;1:8:15.42",
        "pkb": "1:8:-2.74",
        "smiles": "CC(C)(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(3S)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(3S)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine; 2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-L-histidine; diphthamide",
            "MetaCyc: CPD-17005"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -24.28,
        "deltagerr": 2.38,
        "formula": "C13H24N5O3",
        "id": "cpd31749",
        "inchikey": "FOOBQHKMWYGHCE-RGURZIINSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.364,
        "name": "2-[(3S)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:15.12;1:16:12.67;1:20:1.50",
        "pkb": "1:14:9.25;1:17:5.72;1:19:-4.43",
        "smiles": "C[N+](C)(C)C(CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LMPR04000012",
        "abstract_compound": null,
        "aliases": [
            "Name: LMPR04000012; adenosyl hopane; adenosylhopane",
            "MetaCyc: CPD-14522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.13,
        "deltagerr": 13.21,
        "formula": "C40H63N5O3",
        "id": "cpd31750",
        "inchikey": "YCIUCIBXUZOYMY-LXTOLZRMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 661.969,
        "name": "LMPR04000012",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.54;1:46:14.03;1:47:12.48",
        "pkb": "1:41:-6.38;1:42:3.94;1:43:-7.80;1:44:-1.05;1:46:-3.64;1:47:-3.85;1:48:-4.99",
        "smiles": "CC(CCC1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,3'S)-beta,beta-carotene-3,3'-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,3'S)-beta,beta-carotene-3,3'-diol; meso-zeaxanthin",
            "MetaCyc: CPD-20825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 690.55,
        "deltagerr": 5.16,
        "formula": "C40H56O2",
        "id": "cpd31751",
        "inchikey": "JKQXZKUSFCKOGQ-YOPUJPICSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.881,
        "name": "(3R,3'S)-beta,beta-carotene-3,3'-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:18.91;1:42:18.91",
        "pkb": "1:41:-0.79;1:42:-1.39",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10E,12Z)-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z)-octadecadienoate; (10E,12Z)-octadecadienoic acid; (E,Z)-octadeca-10,12-dienoic acid; 10-trans, 12-cis-octadecanoate; 10-trans, 12-cis-octadecanoic acid; 10-trans-12-cis-CLA; 10-trans-12-cis-conjugated linoleic acid; 10E, 12Z-octadecanoate; 10E, 12Z-octadecanoic acid",
            "MetaCyc: CPD-15704"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 280.49,
        "deltagerr": 1.45,
        "formula": "C18H31O2",
        "id": "cpd31752",
        "inchikey": "GKJZMAHZJGSBKD-NMMTYZSQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.442,
        "name": "(10E,12Z)-octadecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:5.02",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C=C\\CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "porifersta-8,25(27)-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: porifersta-8,25(27)-dienol; stigmasta-8,25-dien-3-ol, (3beta,24S)",
            "MetaCyc: CPD-14903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.96,
        "deltagerr": 6.94,
        "formula": "C29H48O",
        "id": "cpd31753",
        "inchikey": "SIIPNKRMISTJGG-IXYHWDSJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.698,
        "name": "porifersta-8,25(27)-dienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:18.36",
        "pkb": "1:30:-1.33",
        "smiles": "C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,8-dihydroxy-methylanthraquinone carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8-dihydroxy-methylanthraquinone carboxylate; 3,8-dihydroxy-methylanthraquinone carboxylic acid",
            "MetaCyc: CPD-16682"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.01,
        "deltagerr": 3.95,
        "formula": "C15H7O6",
        "id": "cpd31754",
        "inchikey": "MDEBSZQVUOONKS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.217,
        "name": "3,8-dihydroxy-methylanthraquinone carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:16:8.23;1:17:10.03;1:21:2.31",
        "pkb": "1:16:-5.64;1:17:-7.30;1:18:-7.42;1:19:-8.25",
        "smiles": "O=C([O-])c1cc2c(cc1O)C(=O)c1cccc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-4 (C24)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-4 (C24); IPC-D (C24); Ins-1-P-Cer(t18:0/2,3-OH-24:0); inositol phosphoceramide D (C24); inositol-P-ceramide D (18:0/24:0); inositol-P-ceramide D (C24)",
            "MetaCyc: CPD-16382"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -537.48,
        "deltagerr": 3.62,
        "formula": "C48H95NO14P",
        "id": "cpd31755",
        "inchikey": "IFSVZMZUQHMLDK-KEMDANTFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 941.251,
        "name": "IPC-4 (C24)",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:49:12.46;1:53:11.88;1:54:13.87;1:55:14.59;1:56:15.38;1:57:12.94;1:58:13.40;1:61:1.84",
        "pkb": "1:53:-4.02;1:54:-3.65;1:55:-3.65;1:56:-3.65;1:57:-3.67;1:58:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-citryl-N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-citryl-N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21019"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -254.36,
        "deltagerr": 1.9,
        "formula": "C19H30N2O8",
        "id": "cpd31756",
        "inchikey": "SUSNSJBESYKACR-CSKARUKUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.455,
        "name": "N1-citryl-N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.56;1:24:5.37;1:27:3.38;1:28:13.66;1:29:8.81",
        "pkb": "1:22:-2.19;1:28:-4.17;1:29:-5.51",
        "smiles": "CCCCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,11Z,14Z)-icosa-2,11,14-trienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,11Z,14Z)-icosa-2,11,14-trienoyl-CoA; (2E,11Z,14Z)-icosatrienoyl-CoA",
            "MetaCyc: CPD-17348"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -64.35,
        "deltagerr": 3.01,
        "formula": "C41H64N7O17P3S",
        "id": "cpd31757",
        "inchikey": "JLHULLPFTGLIGF-DBYUABGNSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1051.975,
        "name": "(2E,11Z,14Z)-icosa-2,11,14-trienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta-pimara-7,15-diene-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta-pimara-7,15-diene-3beta-ol",
            "MetaCyc: CPD-20321"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.3,
        "deltagerr": 3.97,
        "formula": "C20H32O",
        "id": "cpd31758",
        "inchikey": "BLRQCWSOICYRPH-HDHSKVTNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "9beta-pimara-7,15-diene-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.55",
        "pkb": "1:21:-0.81",
        "smiles": "C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coelenterazine n",
        "abstract_compound": null,
        "aliases": [
            "Name: coelenterazine n",
            "MetaCyc: CPD-20234"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.44,
        "deltagerr": 3.83,
        "formula": "C30H23N3O2",
        "id": "cpd31759",
        "inchikey": "FZNHARHIJLPHFM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.531,
        "name": "coelenterazine n",
        "notes": [
            "GC"
        ],
        "pka": "1:31:11.59;1:34:9.45",
        "pkb": "1:31:-4.72;1:32:-0.04;1:34:-5.97",
        "smiles": "O=c1c(Cc2cccc3ccccc23)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(L-firefly luciferyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-firefly luciferyl)adenylate",
            "MetaCyc: CPD-20208"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -254.12,
        "deltagerr": 4.53,
        "formula": "C21H19N7O9PS2",
        "id": "cpd31760",
        "inchikey": "DVLIEEOCYVGZDS-GAWQNOGWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.516,
        "name": "(L-firefly luciferyl)adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:29:9.22;1:30:13.98;1:31:12.46;1:34:-0.22",
        "pkb": "1:23:3.94;1:24:-7.46;1:25:-1.06;1:26:2.12;1:29:-5.53;1:30:-3.67;1:31:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H]2CSC(c3nc4ccc(O)cc4s3)=N2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-O-methylkolavelool",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-O-methylkolavelool",
            "MetaCyc: CPD-20432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.53,
        "deltagerr": 3.47,
        "formula": "C21H36O",
        "id": "cpd31761",
        "inchikey": "VRVYZZJPEDVTBX-POFDQXHJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.515,
        "name": "(+)-O-methylkolavelool",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-4.17",
        "smiles": "C=CC(C)(CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@H]21)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dihydroxypyridine-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dihydroxypyridine-2,5-dione",
            "MetaCyc: CPD-16803"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.59,
        "deltagerr": 1.65,
        "formula": "C5H2NO4",
        "id": "cpd31762",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 141.083,
        "name": "3,6-dihydroxypyridine-2,5-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:7.41;1:10:2.81",
        "pkb": "1:6:-6.63;1:7:-6.23",
        "smiles": "O=C1C=C(O)C(=O)N=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-bis-(4-hydroxy-3-methybut-2-enyl)-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-bis-(4-hydroxy-3-methybut-2-enyl)-beta,beta-carotene; C.p.450",
            "MetaCyc: CPD-20665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 214.02,
        "deltagerr": 6.63,
        "formula": "C50H72O2",
        "id": "cpd31763",
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        "linked_compound": null,
        "mass": 705.118,
        "name": "2,2'-bis-(4-hydroxy-3-methybut-2-enyl)-beta,beta-carotene",
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        ],
        "pka": "1:51:16.34;1:52:16.95",
        "pkb": "1:51:-2.08;1:52:-2.08",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCC(C/C=C(\\C)CO)C2(C)C)C(C)(C)C(C/C=C(\\C)CO)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxyquinolin-2(1H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxyquinolin-2(1H)-one",
            "MetaCyc: CPD-15130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.28,
        "deltagerr": 1.44,
        "formula": "C9H7NO2",
        "id": "cpd31764",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 161.16,
        "name": "6-hydroxyquinolin-2(1H)-one",
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            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.01;1:11:9.37",
        "pkb": "1:11:-5.95;1:12:-2.16",
        "smiles": "O=c1ccc2cc(O)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-12-sulfojasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-12-sulfojasmonate",
            "MetaCyc: CPD-19816"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -221.08,
        "deltagerr": 1.17,
        "formula": "C12H16O7S",
        "id": "cpd31765",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 304.314,
        "name": "cis-12-sulfojasmonate",
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        ],
        "pka": "1:14:4.46;1:16:-1.78",
        "pkb": "1:13:-7.42",
        "smiles": "O=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\\CCOS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chalcomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: chalcomycin",
            "MetaCyc: CPD-15935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H56O14",
        "id": "cpd31766",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 700.819,
        "name": "chalcomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:18.25;1:38:12.99;1:39:12.31;1:40:13.54",
        "pkb": "1:38:-3.62;1:39:-3.91;1:40:-3.56;1:41:-3.58;1:42:-4.01;1:43:-4.37;1:48:-4.80",
        "smiles": "CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H]3O[C@H]3/C=C/C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "baumannoferrin B",
        "abstract_compound": null,
        "aliases": [
            "Name: baumannoferrin B",
            "MetaCyc: CPD-21010"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -432.42,
        "deltagerr": 2.75,
        "formula": "C28H43N4O13",
        "id": "cpd31767",
        "inchikey": "YHZUHQIORUMYTL-UHFFFAOYSA-K",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 643.667,
        "name": "baumannoferrin B",
        "notes": [
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        "pka": "1:29:15.76;1:30:15.21;1:38:3.26;1:40:3.85;1:42:2.68;1:43:13.44;1:44:12.22;1:45:8.38",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "terpendole C",
        "abstract_compound": null,
        "aliases": [
            "Name: terpendole C",
            "MetaCyc: CPD-17198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H41NO5",
        "id": "cpd31768",
        "inchikey": "WUOATFFODCBZBE-PJQDGAQASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 519.68,
        "name": "terpendole C",
        "notes": [
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        ],
        "pka": "1:33:16.87;1:34:13.17",
        "pkb": "1:34:-3.60;1:35:-3.72;1:36:-4.62;1:37:-5.14;1:38:-4.20",
        "smiles": "CC(C)=CC1OC2C3OC34[C@H](CC[C@]3(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@@]43O)O[C@@H]2C(C)(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',5'-di-C-glucosylphloretin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',5'-di-C-glucosylphloretin",
            "MetaCyc: CPD-20011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -470.95,
        "deltagerr": 4.12,
        "formula": "C27H34O15",
        "id": "cpd31769",
        "inchikey": "WAWHTTXPRUWFCZ-DBGLWBBTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.557,
        "name": "3',5'-di-C-glucosylphloretin",
        "notes": [
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        ],
        "pka": "1:30:10.52;1:34:7.12;1:35:9.01;1:36:9.63;1:37:13.95;1:38:14.52;1:39:12.49;1:40:13.06",
        "pkb": "1:30:-5.96;1:34:-4.72;1:35:-4.72;1:36:-6.53;1:37:-3.65;1:38:-3.65;1:39:-3.70;1:40:-3.70",
        "smiles": "O=C(CCc1ccc(O)cc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylpropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylpropane; isobutane",
            "MetaCyc: CPD-19056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 96.03,
        "deltagerr": 0.47,
        "formula": "C4H10",
        "id": "cpd31770",
        "inchikey": "NNPPMTNAJDCUHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 58.123,
        "name": "2-methylpropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diacetylphloroglucinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diacetylphloroglucinol",
            "MetaCyc: CPD-18045"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.35,
        "deltagerr": 1.65,
        "formula": "C10H10O5",
        "id": "cpd31771",
        "inchikey": "PIFFQYJYNWXNGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.186,
        "name": "2,4-diacetylphloroglucinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.94;1:2:17.59;1:13:7.43;1:14:8.63;1:15:10.17",
        "pkb": "1:11:-7.42;1:12:-8.03;1:13:-5.56;1:14:-5.56;1:15:-3.84",
        "smiles": "CC(=O)c1c(O)cc(O)c(C(C)=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(adenin-7-yl)]-Cobeta-cyano-176-norcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(adenin-7-yl)]-Cobeta-cyano-176-norcobamide; norpseudovitamin B12",
            "MetaCyc: CPD-20883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H81CoN17O14P",
        "id": "cpd31772",
        "inchikey": "DWMAHQSLFBDDLV-NIVBTRTNSA-L",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1330.287,
        "name": "Coalpha-[alpha-(adenin-7-yl)]-Cobeta-cyano-176-norcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:58:16.22;1:59:15.41;1:61:15.78;1:65:15.00;1:74:14.41;1:82:12.58;1:84:1.85",
        "pkb": "1:74:-2.98;1:78:-0.94;1:82:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NCCOP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9ncnc(N)c96)[Co-3]753(C#N)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-oxo-24(25)-dihydro-29-nor-lanosterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-oxo-24(25)-dihydro-29-nor-lanosterol",
            "MetaCyc: CPD-19592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.57,
        "deltagerr": 9.52,
        "formula": "C29H48O2",
        "id": "cpd31773",
        "inchikey": "IGZCFYWKEWFZON-JNHVLRRPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.697,
        "name": "7-oxo-24(25)-dihydro-29-nor-lanosterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:19.02",
        "pkb": "1:30:-1.04;1:31:-5.17",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,15-triacetoxyscirpenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,15-triacetoxyscirpenol; acetylanguidine",
            "MetaCyc: CPD-18413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28O8",
        "id": "cpd31774",
        "inchikey": "YWQOKOBRSAAKTG-MPMAQDKVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.447,
        "name": "3,4,15-triacetoxyscirpenol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-6.54;1:23:-7.49;1:24:-7.01;1:26:-3.93;1:29:-4.57",
        "smiles": "CC(=O)OC[C@]12CCC(C)=CC1OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3beta)-cholest-5-en-3-yl-alpha-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta)-cholest-5-en-3-yl-alpha-D-glucopyranoside; O-alpha-D-glucosyl-cholesterol; cholesterol alpha-D-glucoside; cholesteryl-alpha-D-glucoside",
            "MetaCyc: CPD-19682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.91,
        "deltagerr": 7.14,
        "formula": "C33H56O6",
        "id": "cpd31775",
        "inchikey": "FSMCJUNYLQOAIM-HUAQYVKVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.802,
        "name": "(3beta)-cholest-5-en-3-yl-alpha-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:15.03;1:35:13.20;1:36:14.42;1:37:12.21",
        "pkb": "1:34:-2.98;1:35:-3.65;1:36:-3.68;1:37:-3.95;1:38:-4.08;1:39:-4.94",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside; calycosin 7-O-glucoside; calycosin-7-O-beta-D-glucopyranoside",
            "MetaCyc: CPD-17611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -251.87,
        "deltagerr": 3.16,
        "formula": "C22H22O10",
        "id": "cpd31776",
        "inchikey": "WACBUPFEGWUGPB-MIUGBVLSSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.41,
        "name": "3'-hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside",
        "notes": [
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        "pka": "1:23:15.03;1:24:9.21;1:26:13.20;1:27:14.42;1:28:12.20",
        "pkb": "1:23:-2.98;1:24:-5.52;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:29:-4.87;1:31:-5.50;1:32:-4.20",
        "smiles": "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-thujaplicatin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-thujaplicatin",
            "MetaCyc: CPD-17592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.65,
        "deltagerr": 2.6,
        "formula": "C20H22O7",
        "id": "cpd31777",
        "inchikey": "FMVYKFXTOXIOFV-UONOGXRCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.39,
        "name": "(-)-thujaplicatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:10.08;1:22:9.37;1:23:13.08",
        "pkb": "1:21:-5.10;1:22:-6.05;1:23:-5.42;1:24:-7.09;1:25:-4.60;1:26:-5.19",
        "smiles": "COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(O)c(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C65 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C65 dolichol phosphate; dolichol-13 phosphate",
            "MetaCyc: CPD-17825"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1120.11,
        "deltagerr": 7.24,
        "formula": "C65H107O4P",
        "id": "cpd31778",
        "inchikey": "URHGJBAZXJTQEQ-RNQKJOTESA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 983.532,
        "name": "C65 dolichol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:66:1.80;1:67:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine; 2-azasqualene; AC1L9MHF; DB03874; SQA",
            "MetaCyc: CPD-14532"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 146.62,
        "deltagerr": 2.9,
        "formula": "C29H52N",
        "id": "cpd31779",
        "inchikey": "OBYAAZRQFIVRJS-GUUMBNHASA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.736,
        "name": "(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:30:9.86",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CCC[NH+](C)C",
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        "abbreviation": "2-(3-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}oxiran-2-yl)-5,6-dihydropyridine",
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        "name": "2-(3-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}oxiran-2-yl)-5,6-dihydropyridine",
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        "smiles": "C/C=C/C1OC1C1OC1C1=NCCC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methyltetrahydropteroyl di-L-glutamate",
        "abstract_compound": null,
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        "mass": 585.552,
        "name": "5-methyltetrahydropteroyl di-L-glutamate",
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        "source": "Primary Database"
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        "abbreviation": "13-O-beta-sophorosyl-steviol",
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            "MetaCyc: CPD-14503"
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        "name": "13-O-beta-sophorosyl-steviol",
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        "source": "Primary Database"
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        "abbreviation": "N-carbobenzyloxy-L-glutamine",
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        "aliases": [
            "Name: N-carbobenzyloxy-L-glutamine",
            "MetaCyc: CPD-21084"
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        "mass": 279.272,
        "name": "N-carbobenzyloxy-L-glutamine",
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        "pka": "1:14:15.68;1:15:13.84;1:17:3.69",
        "pkb": "1:16:-1.59",
        "smiles": "NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "capsenone",
        "abstract_compound": null,
        "aliases": [
            "Name: capsenone",
            "MetaCyc: CPD-20637"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.2,
        "deltagerr": 3.4,
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        "mass": 234.338,
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        "smiles": "C=C(C)[C@@H]1CC=C2C(=O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA; dihydroferuloyl-CoA",
            "MetaCyc: CPD-21181"
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        "charge": -4,
        "comprised_of": null,
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        "mass": 941.69,
        "name": "3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA",
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        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06;1:39:-5.10",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-4-sulfanylpentan-2-one-[Cys] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-4-sulfanylpentan-2-one-[Cys] conjugate; S-(4-oxo-2-methylpentan-2-yl)-L-cysteine",
            "MetaCyc: CPD-21122"
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        "charge": 0,
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        "mass": 219.298,
        "name": "4-methyl-4-sulfanylpentan-2-one-[Cys] conjugate",
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        "pkb": "1:10:9.10;1:11:-7.30",
        "smiles": "CC(=O)CC(C)(C)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-arabinofuranose 5-phosphate",
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        "aliases": [
            "Name: D-arabinofuranose 5-phosphate; D-arabinofuranose 5P",
            "MetaCyc: CPD-18118"
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        "mass": 228.095,
        "name": "D-arabinofuranose 5-phosphate",
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        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamido-3-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamido-3-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]propanoate; 4-hydroxy-2-nonenal-N-acetyl-L-cysteine; 4-hydroxy-2-nonenal-mercapturate",
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        "mass": 318.407,
        "name": "2-acetamido-3-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]propanoate",
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        "smiles": "CCCCCC(O)C(CC=O)SC[C@H](NC(C)=O)C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "AG205",
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        "aliases": [
            "Name: AG205",
            "MetaCyc: CPD-14618"
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        "charge": 0,
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        "name": "AG205",
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        "source": "Primary Database"
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        "abbreviation": "(Chol-P-GalNAc)-GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol",
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            "Name: (Chol-P-GalNAc)-GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol; [6-O-(choline-phospho)-N-acetyl-alpha-D-galactosaminyl]-(1->3)-N-acetyl-beta-D-galactosaminyl-[6-O-(phosphoribitol)]-beta-D-glucosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-beta-D-galactosyl-diphospho-ditrans,octacis-undecaprenol",
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    {
        "abbreviation": "5-bromodeoxyuridine",
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        "aliases": [
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            "MetaCyc: CPD0-2633"
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        "mass": 10000000.0,
        "name": "5-bromodeoxyuridine",
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        "source": "Primary Database"
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        "abbreviation": "MIPC-2",
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        "aliases": [
            "Name: MIPC-2; MIPC-B; Man-1-2-Ins-1-P-Cer(t18:0/26:0); mannose-inositol-P-ceramide-B; mannosylinositol phosphoceramide B (C26)",
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        "charge": -1,
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        "mass": 1099.447,
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        "source": "Primary Database"
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    {
        "abbreviation": "8beta-hydroxy ilicate",
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        "aliases": [
            "Name: 8beta-hydroxy ilicate; 8beta-hydroxy ilicic acid",
            "MetaCyc: CPD-16761"
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        "mass": 267.344,
        "name": "8beta-hydroxy ilicate",
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        "source": "Primary Database"
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    {
        "abbreviation": "5-methyl-N-(4-nitrophenyl)-1,1-dioxo-1lambda6-thiophene-2-carboxamide",
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        "aliases": [
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        "mass": 294.281,
        "name": "5-methyl-N-(4-nitrophenyl)-1,1-dioxo-1lambda6-thiophene-2-carboxamide",
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        "smiles": "CC1=CC=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)S1(=O)=O",
        "source": "Primary Database"
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    {
        "abbreviation": "3,4-didehydroisozeaxanthin",
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        "name": "3,4-didehydroisozeaxanthin",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "coelenterazine-2-hydroperoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: coelenterazine-2-hydroperoxide",
            "MetaCyc: CPD-20222"
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        "charge": 0,
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        "mass": 439.47,
        "name": "coelenterazine-2-hydroperoxide",
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        "smiles": "O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=NC1(Cc1ccccc1)OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-6-deoxy-4-keto-D-arabino-heptose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-4-keto-D-arabino-heptose",
            "MetaCyc: CPD-17407"
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        "charge": -2,
        "comprised_of": null,
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        "inchikey": "VJISMLBWSLYDHF-IFSLAEIVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 615.34,
        "name": "GDP-6-deoxy-4-keto-D-arabino-heptose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.15;1:25:14.07;1:26:11.83;1:27:13.32;1:28:12.52;1:31:3.18;1:33:1.74",
        "pkb": "1:20:-0.36;1:25:-3.67;1:26:-4.02;1:27:-3.85;1:28:-4.01",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CCO)C(=O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-beta-apo-13-carotenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-beta-apo-13-carotenone",
            "MetaCyc: CPD-21222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 2.2,
        "formula": "C18H26O",
        "id": "cpd31798",
        "inchikey": "UBTNVRPIHJRBCI-JCZAXFACSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.403,
        "name": "9-cis-beta-apo-13-carotenone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.73",
        "pkb": "1:19:-4.62",
        "smiles": "CC(=O)/C=C/C=C(C)\\C=C\\C1=C(C)CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-71-hydroxy-8-propylbacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-71-hydroxy-8-propylbacteriochlorophyllide c",
            "MetaCyc: CPD-18877"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H38MgN4O5",
        "id": "cpd31799",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.025,
        "name": "12-ethyl-71-hydroxy-8-propylbacteriochlorophyllide c",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.21;1:41:15.25;1:42:14.65;1:45:4.13",
        "pkb": "1:41:-2.76;1:42:-2.86;1:43:-7.66",
        "smiles": "CCCc1c(CO)c2[nH]3c1=Cc1c(CC)c4c5n1[Mg]~31n3c(c(C(C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)[O-])C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-deoxyuridine 3'-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxyuridine 3'-monophosphate",
            "MetaCyc: CPD-15393"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -228.92,
        "deltagerr": 1.1,
        "formula": "C9H11N2O8P",
        "id": "cpd31800",
        "inchikey": "LXKGKXYIAAKOCT-SHYZEUOFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.168,
        "name": "2'-deoxyuridine 3'-monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.71;1:12:14.59;1:16:1.09;1:17:6.12",
        "pkb": "1:12:-2.98;1:13:-5.40;1:18:-4.27",
        "smiles": "O=c1ccn([C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "keto-cis-mycolate (M. tuberculosis)",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-cis-mycolate (M. tuberculosis); keto-cis-mycolic acid (M. tuberculosis)",
            "MetaCyc: CPD-19457"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1529.02,
        "deltagerr": 7.18,
        "formula": "C82H159O4",
        "id": "cpd31801",
        "inchikey": "TWLOFRDXDXQZKV-AQBSLDRCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1209.156,
        "name": "keto-cis-mycolate (M. tuberculosis)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:84:14.97;1:85:4.79",
        "pkb": "1:83:-7.41;1:84:-2.93",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-3'-methylcatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-3'-methylcatechin",
            "MetaCyc: CPD-21288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.65,
        "deltagerr": 2.43,
        "formula": "C16H16O6",
        "id": "cpd31802",
        "inchikey": "NJHJXXLBWQXMRO-CJNGLKHVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.299,
        "name": "(-)-3'-methylcatechin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:10.84;1:18:9.31;1:19:9.98;1:20:14.05",
        "pkb": "1:17:-5.38;1:18:-5.10;1:19:-5.43;1:20:-3.29;1:21:-4.60;1:22:-5.21",
        "smiles": "COc1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(t18:0/2-OH-24:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(t18:0/2-OH-24:0); M(IP)2C-3 (C24); M(IP)2C-C (C24); inositol phosphomannosylinositol phosphoceramide C (18:0/24:0); inositol phosphomannosylinositol phosphoceramide C (C24)",
            "MetaCyc: CPD-16369"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1028.88,
        "deltagerr": 5.44,
        "formula": "C60H115NO26P2",
        "id": "cpd31803",
        "inchikey": "JNTPDJPEDWWEHF-QBIFHJBISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1328.507,
        "name": "Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(t18:0/2-OH-24:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:12.45;1:66:12.81;1:72:13.54;1:73:14.09;1:75:13.16;1:76:11.98;1:78:2.14;1:80:1.54",
        "pkb": "1:66:-3.68;1:72:-3.67;1:73:-3.67;1:75:-3.67;1:76:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol; beta-D-glucuronosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19350"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 515.98,
        "deltagerr": 7.12,
        "formula": "C77H123N2O23P2",
        "id": "cpd31804",
        "inchikey": "JENBVMGOXAUBFJ-SMVSCTSASA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1506.766,
        "name": "beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:73:19.49;1:78:12.19;1:79:11.73;1:87:13.37;1:88:12.63;1:90:3.45;1:92:2.87;1:93:1.72",
        "pkb": "1:87:-3.73;1:88:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-amino-4-dehydro-2,3,6-trideoxy-beta-L-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-amino-4-dehydro-2,3,6-trideoxy-beta-L-glucose",
            "MetaCyc: CPD-19289"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -360.72,
        "deltagerr": 1.65,
        "formula": "C16H24N3O13P2",
        "id": "cpd31805",
        "inchikey": "IVWGOICUSBJICO-DVWMECQTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.325,
        "name": "dTDP-3-amino-4-dehydro-2,3,6-trideoxy-beta-L-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.07;1:18:9.96;1:20:14.00;1:25:3.18;1:27:1.74",
        "pkb": "1:17:7.89;1:20:-3.24;1:29:-4.91;1:30:-4.18",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H]([NH3+])C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13R)-ent-8,13-epoxylabd-14-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (13R)-ent-8,13-epoxylabd-14-ene; ent-13-epi-manoyl oxide",
            "MetaCyc: CPD-20258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.16,
        "deltagerr": 6.64,
        "formula": "C20H34O",
        "id": "cpd31806",
        "inchikey": "IGGWKHQYMAJOHK-XUAUSBRGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "(13R)-ent-8,13-epoxylabd-14-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.24",
        "smiles": "C=C[C@@]1(C)CC[C@@H]2[C@](C)(CCC3C(C)(C)CCC[C@]32C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-alpha-D-galactopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-alpha-D-galactopyranoside; 4-nitrophenyl-alpha-D-galactoside; p-nitrophenyl-alpha-D-galactopyranoside; p-nitrophenyl-alpha-D-galactoside; pNPalphaGal",
            "MetaCyc: CPD0-2500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd31807",
        "inchikey": "IFBHRQDFSNCLOZ-IIRVCBMXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.252,
        "name": "4-nitrophenyl-alpha-D-galactopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.03;1:15:13.20;1:16:14.42;1:17:12.20",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:20:-5.39;1:21:-4.31",
        "smiles": "O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-amino-3-(4-hydroxyphenyl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-amino-3-(4-hydroxyphenyl)propanoate; (R)-beta-tyrosine",
            "MetaCyc: CPD-16630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.74,
        "deltagerr": 0.66,
        "formula": "C9H11NO3",
        "id": "cpd31808",
        "inchikey": "JYPHNHPXFNEZBR-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.191,
        "name": "(R)-3-amino-3-(4-hydroxyphenyl)propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.22;1:13:3.57",
        "pkb": "1:10:9.91;1:11:-5.96",
        "smiles": "[NH3+][C@H](CC(=O)[O-])c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glc-GalNAc-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glc-GalNAc-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol; beta-D-glucosyl-(1->3)-(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-sn-glycerophospho-4-O-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19341"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1251.53,
        "deltagerr": 8.6,
        "formula": "C88H145N3O35P4",
        "id": "cpd31809",
        "inchikey": "VAOCQQMTZXPKHS-VVYKKIMRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1929.008,
        "name": "Glc-GalNAc-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:89:11.71;1:90:12.48;1:91:12.13;1:105:12.90;1:107:1.72;1:109:1.24;1:111:3.20;1:112:2.18",
        "pkb": "1:105:-3.95",
        "smiles": "CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-4-methyloct-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-4-methyloct-3-enoate",
            "MetaCyc: CPD-21091"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.42,
        "deltagerr": 0.63,
        "formula": "C9H15O2",
        "id": "cpd31810",
        "inchikey": "GRTXIEYPSMTXPB-VURMDHGXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.216,
        "name": "(Z)-4-methyloct-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:5.10",
        "pkb": "",
        "smiles": "CCCC/C(C)=C\\CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-O-demethylsordarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-O-demethylsordarin",
            "MetaCyc: CPD-20459"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H37O8",
        "id": "cpd31811",
        "inchikey": "YTWDSZAPPKUSFS-BYZWQAENSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 477.573,
        "name": "4'-O-demethylsordarin",
        "notes": [
            "GC"
        ],
        "pka": "1:28:13.27;1:29:14.76;1:30:12.22;1:31:4.18",
        "pkb": "1:27:-7.14;1:28:-3.61;1:29:-3.68;1:30:-3.95;1:33:-4.06;1:34:-4.92",
        "smiles": "CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylmethylisothiocyanate-[gamma-Glu-Cys}",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-ylmethylisothiocyanate-[gamma-Glu-Cys}",
            "MetaCyc: CPD-21172"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H21N4O5S2",
        "id": "cpd31812",
        "inchikey": "GZOFCUCPYZIBSD-JSGCOSHPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.508,
        "name": "indol-3-ylmethylisothiocyanate-[gamma-Glu-Cys}",
        "notes": [
            "GC"
        ],
        "pka": "1:20:16.02;1:21:7.38;1:22:14.07;1:25:1.76;1:26:3.88",
        "pkb": "1:19:9.32;1:23:-1.86",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=S)NCc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "verdoheme",
        "abstract_compound": null,
        "aliases": [
            "Name: verdoheme",
            "MetaCyc: CPD-19719"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H31FeN4O5",
        "id": "cpd31813",
        "inchikey": "JFGVATQDLBFQRV-HPQJSUICSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.463,
        "name": "verdoheme",
        "notes": [
            "GC"
        ],
        "pka": "1:38:3.86;1:40:4.46",
        "pkb": "",
        "smiles": "C=CC1=C(C)C2=[O+]c3c(C=C)c(C)c4n3[Fe-2]35n6c(c(C)c(CCC(=O)[O-])c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)[O-])=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-episesamin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-episesamin",
            "MetaCyc: CPD-19802"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.44,
        "deltagerr": 6.32,
        "formula": "C20H18O6",
        "id": "cpd31814",
        "inchikey": "PEYUIKBAABKQKQ-WZBLMQSHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.359,
        "name": "(+)-episesamin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-3.78;1:22:-4.25;1:23:-5.03;1:24:-4.65;1:25:-5.94;1:26:-5.45",
        "smiles": "c1cc2c(cc1[C@H]1OC[C@@H]3[C@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-dehydrocyclopeptine",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-dehydrocyclopeptine; 3,10-dehydrocyclopeptine; dehydrocyclopeptin; dehydrocyclopeptine",
            "MetaCyc: CPD-18295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.67,
        "deltagerr": 3.12,
        "formula": "C17H14N2O2",
        "id": "cpd31815",
        "inchikey": "FYVKHLSOIIPVEH-PTNGSMBKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.31,
        "name": "(Z)-dehydrocyclopeptine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.71",
        "pkb": "1:20:-2.08;1:21:-8.60",
        "smiles": "CN1C(=O)c2ccccc2NC(=O)/C1=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "faropenem",
        "abstract_compound": null,
        "aliases": [
            "Name: faropenem",
            "MetaCyc: CPD0-2597"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -133.08,
        "deltagerr": 2.14,
        "formula": "C12H14NO5S",
        "id": "cpd31816",
        "inchikey": "HGGAKXAHAYOLDJ-FHZUQPTBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.306,
        "name": "faropenem",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:17.41;1:14:14.89;1:17:3.97",
        "pkb": "1:14:-2.81;1:18:-4.18",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhizocticin C",
        "abstract_compound": null,
        "aliases": [
            "Name: rhizocticin C",
            "MetaCyc: CPD-16812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -306.39,
        "deltagerr": 2.48,
        "formula": "C17H33N6O7P",
        "id": "cpd31817",
        "inchikey": "XXASIZMFBGMRJL-VVBQBQNHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.457,
        "name": "rhizocticin C",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.62;1:23:13.72;1:26:3.35;1:28:8.54;1:29:1.73",
        "pkb": "1:18:7.93;1:20:11.83;1:21:-1.01",
        "smiles": "CCC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "undecylprodigiosin",
        "abstract_compound": null,
        "aliases": [
            "Name: undecylprodigiosin",
            "MetaCyc: CPD-17025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 132.27,
        "deltagerr": 4.08,
        "formula": "C25H35N3O",
        "id": "cpd31818",
        "inchikey": "HIYSWASSDOXZLC-MOHJPFBDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.571,
        "name": "undecylprodigiosin",
        "notes": [
            "GC"
        ],
        "pka": "1:26:15.42;1:27:16.52",
        "pkb": "1:28:4.60",
        "smiles": "CCCCCCCCCCCc1ccc(/C=C2\\N=C(c3ccc[nH]3)C=C2OC)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(14alpha)-13-hydroxykaur-16-en-18-oic-acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (14alpha)-13-hydroxykaur-16-en-18-oic-acid; hydroxydehydrostevic acid; kaur-16-en-18-oic acid; steviol",
            "MetaCyc: CPD-14501"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H29O3",
        "id": "cpd31819",
        "inchikey": "QFVOYBUQQBFCRH-KLENFHSNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.455,
        "name": "(14alpha)-13-hydroxykaur-16-en-18-oic-acid",
        "notes": [
            "GC"
        ],
        "pka": "1:22:4.70;1:23:19.29",
        "pkb": "1:23:-0.92",
        "smiles": "C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])C2CC[C@@]1(O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate; L-tryptophan isonitrile",
            "MetaCyc: CPD-20766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10N2O2",
        "id": "cpd31820",
        "inchikey": "ZDKNRNNOAIRCLA-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.215,
        "name": "(2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.43;1:14:15.82;1:15:2.92",
        "pkb": "",
        "smiles": "C#[N+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose mono-4-isobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose mono-4-isobutanoate; sucrose-4-isobutanoate",
            "MetaCyc: CPD-19017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.16,
        "deltagerr": 0.93,
        "formula": "C16H28O12",
        "id": "cpd31821",
        "inchikey": "XDCGLMGQYMZCGQ-JXBHDTGASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.39,
        "name": "sucrose mono-4-isobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.04;1:18:14.54;1:19:13.28;1:20:14.10;1:21:13.72;1:22:12.45;1:23:11.87",
        "pkb": "1:17:-2.98;1:18:-2.98;1:19:-3.46;1:20:-3.69;1:21:-3.69;1:22:-3.95;1:23:-4.04;1:25:-4.39",
        "smiles": "CC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "x-dman-HEX-x:x",
        "abstract_compound": null,
        "aliases": [
            "Name: x-dman-HEX-x:x",
            "MetaCyc: X-DMAN-HEX-X:X"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31822",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "x-dman-HEX-x:x",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z,5E)-dodeca-3,5-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z,5E)-dodeca-3,5-dienoyl-CoA; 3-cis, 5-trans-dodecadienoyl-CoA",
            "MetaCyc: CPD-15688"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -232.63,
        "deltagerr": 2.46,
        "formula": "C33H50N7O17P3S",
        "id": "cpd31823",
        "inchikey": "ARQUZFJQPYWSSL-NBLUIMTHSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 941.776,
        "name": "(3Z,5E)-dodeca-3,5-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "CCCCCC/C=C/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolane-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolane-3-carboxylate",
            "MetaCyc: CPD-20982"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.59,
        "deltagerr": 1.62,
        "formula": "C13H15O6",
        "id": "cpd31824",
        "inchikey": "FDNPHEJFVZSJEC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.258,
        "name": "5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolane-3-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.37;1:15:9.91;1:17:3.77",
        "pkb": "1:14:-2.65;1:15:-5.10;1:18:-4.97;1:19:-4.11",
        "smiles": "COc1cc(C2OCC(C(=O)[O-])C2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-methylenedioxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-methylenedioxynaphthalene; naphtho[2,3-d]-1,3-dioxole",
            "MetaCyc: CPD-17547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.82,
        "deltagerr": 1.87,
        "formula": "C11H8O2",
        "id": "cpd31825",
        "inchikey": "NWRWWWMEZJKVCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.183,
        "name": "2,3-methylenedioxynaphthalene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-4.74;1:13:-5.62",
        "smiles": "c1ccc2cc3c(cc2c1)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-({[(2R,3R)-3-carbamoyloxiran-2-yl]carbonyl}amino)-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-({[(2R,3R)-3-carbamoyloxiran-2-yl]carbonyl}amino)-L-alanine",
            "MetaCyc: CPD-17545"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.22,
        "deltagerr": 1.22,
        "formula": "C7H11N3O5",
        "id": "cpd31826",
        "inchikey": "NEROFFUGAIRXGM-WXJVFSNFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.181,
        "name": "3-({[(2R,3R)-3-carbamoyloxiran-2-yl]carbonyl}amino)-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.41;1:9:18.51;1:10:12.33;1:14:2.84",
        "pkb": "1:8:9.28;1:15:-4.34",
        "smiles": "NC(=O)C1OC1C(=O)N[C@@H](C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aurachin B epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: aurachin B epoxide",
            "MetaCyc: CPD-15912"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 50.97,
        "deltagerr": 3.44,
        "formula": "C25H32NO3",
        "id": "cpd31827",
        "inchikey": "BXVJMAHFHWAYHD-LDADJPATSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.541,
        "name": "aurachin B epoxide",
        "notes": [
            "GC"
        ],
        "pka": "1:27:6.47",
        "pkb": "1:27:-6.60;1:28:3.69;1:29:-4.36",
        "smiles": "CC(C)=CCC/C(C)=C/CCC1(C)OC1Cc1c([O-])c(C)[n+]([O-])c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate",
            "MetaCyc: CPD-19104"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -77.4,
        "deltagerr": 2.37,
        "formula": "C14H8N2O4",
        "id": "cpd31828",
        "inchikey": "INPMVLIHPFWVLB-NSHDSACASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.228,
        "name": "(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:19.41;1:16:15.96;1:17:3.46;1:20:5.05",
        "pkb": "1:15:1.63;1:16:-0.11",
        "smiles": "O=C([O-])C1=CC=CC2=Nc3c(cccc3C(=O)[O-])N[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7(8)-epoxy-17R-hydroxy-docosahexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7(8)-epoxy-17R-hydroxy-docosahexaenoate; 7S,8S-epoxy-17R-HDHA; 7S,8S-epoxy-17R-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate; 7S,8S-epoxy-17R-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid",
            "MetaCyc: CPD66-75"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 277.18,
        "deltagerr": 2.48,
        "formula": "C22H29O4",
        "id": "cpd31829",
        "inchikey": "BOFBVWROGCPAFH-ZIVUHKPCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.469,
        "name": "7(8)-epoxy-17R-hydroxy-docosahexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:4.49",
        "pkb": "1:23:-1.61;1:26:-4.24",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C/C=C\\C=C\\C=C\\C1OC1C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-cis, 3-oxo-tridecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-cis, 3-oxo-tridecenoyl-CoA; 6Z, 3-oxo-tridecenoyl-CoA",
            "MetaCyc: CPD-15667"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -259.65,
        "deltagerr": 2.4,
        "formula": "C34H52N7O18P3S",
        "id": "cpd31830",
        "inchikey": "FDXHXLPCLXEYSU-DXAZUOFZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.802,
        "name": "6-cis, 3-oxo-tridecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.98;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06",
        "smiles": "CCCCCC/C=C\\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dimethylarachidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dimethylarachidate; 2,4-dimethyleicosanoate; 2,4-dimethyleicosanoic acid; 2,4-dimethylicosanoate; 2,4-dimethylicosanoic acid; C22-mycosanoate; C22-mycosanoic acid",
            "MetaCyc: CPD-18591"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 368.17,
        "deltagerr": 1.72,
        "formula": "C22H43O2",
        "id": "cpd31831",
        "inchikey": "COAODRXSFBPEHK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.58,
        "name": "2,4-dimethylarachidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:5.00",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCC(C)CC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxooctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxooctanoate; 2-oxooctanoic acid",
            "MetaCyc: CPD-17975"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 21.72,
        "deltagerr": 0.48,
        "formula": "C8H13O3",
        "id": "cpd31832",
        "inchikey": "GPPUPQFYDYLTIY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.189,
        "name": "2-oxooctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.74",
        "pkb": "1:9:-9.66",
        "smiles": "CCCCCCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(1S)-1-acetamidoethyl]phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(1S)-1-acetamidoethyl]phosphonate",
            "MetaCyc: CPD-19240"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -147.62,
        "deltagerr": 1.77,
        "formula": "C4H9NO4P",
        "id": "cpd31833",
        "inchikey": "OWNNFWRGXJDEEX-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.085,
        "name": "[(1S)-1-acetamidoethyl]phosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.06;1:8:8.03;1:9:1.50",
        "pkb": "1:6:-2.08",
        "smiles": "CC(=O)N[C@H](C)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzoyl-pyrrothine",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoyl-pyrrothine",
            "MetaCyc: CPD-17937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.53,
        "deltagerr": 2.77,
        "formula": "C13H10N2O2S2",
        "id": "cpd31834",
        "inchikey": "VQVYTYBHAGLZNJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.354,
        "name": "benzoyl-pyrrothine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.13",
        "pkb": "1:16:-9.68;1:17:-4.93",
        "smiles": "Cn1c2cssc-2c(NC(=O)c2ccccc2)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-mercapto-3-methyl-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-mercapto-3-methyl-1-butanol; 3-methyl-3-sulfanylbutan-1-ol",
            "MetaCyc: CPD-21114"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.62,
        "deltagerr": 1.33,
        "formula": "C5H12OS",
        "id": "cpd31835",
        "inchikey": "GBCGIJAYTBMFHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.209,
        "name": "3-mercapto-3-methyl-1-butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.99;1:7:9.97",
        "pkb": "1:6:-2.39",
        "smiles": "CC(C)(S)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl formate",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-18959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.25,
        "deltagerr": 0.45,
        "formula": "C2H4O2",
        "id": "cpd31836",
        "inchikey": "TZIHFWKZFHZASV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 60.052,
        "name": "methyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:-6.81",
        "smiles": "COC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-PEN-1:4",
        "abstract_compound": null,
        "aliases": [
            "Name: b-PEN-1:4; beta-Pen",
            "MetaCyc: B-PEN-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31837",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-PEN-1:4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-bis(7-chloro-1H-indol-3-yl)-2,5-diiminohexanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-bis(7-chloro-1H-indol-3-yl)-2,5-diiminohexanedioate; N-[2-(carboxylatoamino)-1,2-bis(7-chloro-1H-indol-3-yl)ethyl]carbamate",
            "MetaCyc: CPD-19709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.3,
        "deltagerr": 4.4,
        "formula": "C22H16Cl2N4O4",
        "id": "cpd31838",
        "inchikey": "OKDJEEBLFWDDQL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.283,
        "name": "3,4-bis(7-chloro-1H-indol-3-yl)-2,5-diiminohexanedioate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:13.66;1:28:14.26;1:30:3.85;1:32:4.44",
        "pkb": "1:25:2.99;1:26:2.47",
        "smiles": "[NH2+]=C(C(=O)[O-])C(c1c[nH]c2c(Cl)cccc12)C(C(=[NH2+])C(=O)[O-])c1c[nH]c2c(Cl)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "des-acyl avenacin A",
        "abstract_compound": null,
        "aliases": [
            "Name: des-acyl avenacin A",
            "MetaCyc: CPD-16623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C47H76O20",
        "id": "cpd31839",
        "inchikey": "WDHZXDLRQGPOGR-WGJSNZCWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.105,
        "name": "des-acyl avenacin A",
        "notes": [
            "GC"
        ],
        "pka": "1:52:15.16;1:54:13.56;1:55:13.16;1:56:12.79;1:57:14.25;1:58:14.69;1:59:12.36;1:60:11.87",
        "pkb": "1:52:-3.00;1:54:-3.65;1:55:-3.65;1:56:-3.69;1:57:-3.68;1:58:-3.68;1:59:-3.95;1:60:-3.95",
        "smiles": "C[C@]12C[C@H](O)[C@](C)(C=O)C[C@H]1[C@@]13O[C@@H]1C[C@@H]1[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]1(C)[C@]3(C)C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one; VB-C; virginiae butanolide C",
            "MetaCyc: CPD-19909"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.61,
        "deltagerr": 1.08,
        "formula": "C11H20O4",
        "id": "cpd31840",
        "inchikey": "ONFPUQOPHZOEKF-KXUCPTDWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.277,
        "name": "(3R,4R)-3-[(1S)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.45;1:13:14.60",
        "pkb": "1:12:-2.64;1:13:-2.94;1:14:-7.11",
        "smiles": "CCCCC[C@H](O)[C@@H]1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "blastmycetin D",
        "abstract_compound": null,
        "aliases": [
            "Name: blastmycetin D",
            "MetaCyc: CPD-18344"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H43N3O3",
        "id": "cpd31841",
        "inchikey": "SGRJIMVSBPLGOV-BMNPVRIOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.666,
        "name": "blastmycetin D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:17.11;1:30:13.11;1:32:15.25;1:34:14.62",
        "pkb": "1:31:-0.68;1:32:-2.76;1:33:-3.40;1:34:-2.88",
        "smiles": "C=C[C@@](C)(CCC(C)(O)C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-hydroxybenzyl)-malate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-hydroxybenzyl)-malate; 3-(4-hydroxybenzyl)-malic acid",
            "MetaCyc: CPD-17727"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -114.25,
        "deltagerr": 0.72,
        "formula": "C11H10O6",
        "id": "cpd31842",
        "inchikey": "HEBRDBXKSZUFPH-DTWKUNHWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.196,
        "name": "3-(4-hydroxybenzyl)-malate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.51;1:13:14.04;1:14:5.20;1:17:3.41",
        "pkb": "1:12:-5.96;1:13:-4.02",
        "smiles": "O=C([O-])[C@@H](Cc1ccc(O)cc1)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-[(E)-[(2S)-2-amino-3-(4-hydroxyphenyl)propylidene]amino]-3-(4-hydroxyphenyl)propanal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-[(E)-[(2S)-2-amino-3-(4-hydroxyphenyl)propylidene]amino]-3-(4-hydroxyphenyl)propanal",
            "MetaCyc: CPD-21530"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -10.11,
        "deltagerr": 3.63,
        "formula": "C18H21N2O3",
        "id": "cpd31843",
        "inchikey": "KTWDJFCRLSXAMU-KJJXXWTESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.375,
        "name": "(2S)-2-[(E)-[(2S)-2-amino-3-(4-hydroxyphenyl)propylidene]amino]-3-(4-hydroxyphenyl)propanal",
        "notes": [
            "GC"
        ],
        "pka": "1:16:18.14;1:22:10.31;1:23:9.49",
        "pkb": "1:19:8.64;1:20:3.48;1:21:-7.91;1:22:-5.45;1:23:-5.96",
        "smiles": "[NH3+][C@H](/C=N/[C@H](C=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-saturated C55 dolichol phosphate oligosaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-saturated C55 dolichol phosphate oligosaccharide; omega-saturated dolichol-11 phosphate  oligosaccharide",
            "MetaCyc: CPD-18236"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H93O4PR",
        "id": "cpd31844",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "omega-saturated C55 dolichol phosphate oligosaccharide",
        "notes": [
            "GC"
        ],
        "pka": "1:56:2.75",
        "pkb": "",
        "smiles": "*OP(=O)([O-])OCCC(C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-[(1S)-1-hydroxy-5-methylhexyl]-4-(hydroxymethyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-[(1S)-1-hydroxy-5-methylhexyl]-4-(hydroxymethyl)oxolan-2-one; VB-A; virginiae butanolide A",
            "MetaCyc: CPD-19907"
        ],
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        "comprised_of": null,
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        "deltagerr": 1.09,
        "formula": "C12H22O4",
        "id": "cpd31845",
        "inchikey": "MZARLLPKPUWXEX-OUAUKWLOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.303,
        "name": "(3R)-3-[(1S)-1-hydroxy-5-methylhexyl]-4-(hydroxymethyl)oxolan-2-one",
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            "GC"
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        "pka": "1:13:15.45;1:14:14.60",
        "pkb": "1:13:-2.64;1:14:-2.94;1:15:-7.11",
        "smiles": "CC(C)CCC[C@H](O)[C@@H]1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-{[(2R,3R,4S,5R)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]carbamoyl}-2-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-{[(2R,3R,4S,5R)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]carbamoyl}-2-oxobutanoate; D-FucNAc-4N-(2)-oxoglutarate; yelosamine",
            "MetaCyc: CPD-19694"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.04,
        "formula": "C13H19N2O8",
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        "inchikey": "MVJGLNHYZCBMLN-DDDNBPGNSA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.302,
        "name": "4-{[(2R,3R,4S,5R)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]carbamoyl}-2-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.35;1:15:12.80;1:19:13.98;1:20:2.98;1:22:11.61",
        "pkb": "1:16:-1.80;1:18:-1.18;1:19:-3.36;1:22:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](C)[C@H](NC(=O)CCC(=O)C(=O)[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-dihydro DOC",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-dihydro DOC; 4-pregnen-20,21-diol-3-one",
            "MetaCyc: CPD-16843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.79,
        "deltagerr": 6.88,
        "formula": "C21H32O3",
        "id": "cpd31847",
        "inchikey": "ZCFUAGVJMSGCHS-IUCOLISPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.482,
        "name": "20-dihydro DOC",
        "notes": [
            "GC"
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        "pka": "1:3:18.52;1:22:15.69;1:24:14.05",
        "pkb": "1:22:-2.94;1:23:-4.82;1:24:-3.17",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2C(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactosyl-[1->3]-N-acetyl-beta-D-glucosaminyl-[1->3]-alpha-D-galactosyl-[1->3]-N-acetyl-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactosyl-[1->3]-N-acetyl-beta-D-glucosaminyl-[1->3]-alpha-D-galactosyl-[1->3]-N-acetyl-D-galactosamine",
            "MetaCyc: CPD-18919"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -215.32,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 748.688,
        "name": "beta-D-galactosyl-[1->3]-N-acetyl-beta-D-glucosaminyl-[1->3]-alpha-D-galactosyl-[1->3]-N-acetyl-D-galactosamine",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:12.89;1:30:11.83;1:37:13.24;1:40:14.76;1:41:13.65;1:42:12.53;1:43:12.19;1:44:11.33",
        "pkb": "1:37:-3.65;1:40:-3.66;1:41:-3.68;1:42:-3.95;1:43:-3.95;1:44:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-benzyl-L-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-benzyl-L-cysteinylglycine",
            "MetaCyc: CPD-21137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.24,
        "deltagerr": 1.31,
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        "id": "cpd31849",
        "inchikey": "JBOHJUDJUVTRCF-JTQLQIEISA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.33,
        "name": "S-benzyl-L-cysteinylglycine",
        "notes": [
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        "pka": "1:14:14.35;1:16:3.48",
        "pkb": "1:13:8.06;1:17:-4.93",
        "smiles": "[NH3+][C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin; dioscin",
            "MetaCyc: CPD-15438"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 11.97,
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        "linked_compound": null,
        "mass": 869.054,
        "name": "3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin",
        "notes": [
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        "pka": "1:46:14.72;1:47:13.61;1:48:13.19;1:49:14.28;1:50:15.19;1:51:12.37;1:52:11.88;1:53:12.81",
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        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7OC8(CC[C@@H](C)CO8)[C@@H](C)C7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced coenzyme F420-0",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced coenzyme F420-0; reduced factor F420-0",
            "MetaCyc: CPD-17242"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -447.22,
        "deltagerr": 2.87,
        "formula": "C19H22N3O12P",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.369,
        "name": "reduced coenzyme F420-0",
        "notes": [
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        "pka": "1:20:12.75;1:21:9.70;1:23:8.85;1:24:15.15;1:25:14.14;1:26:13.42;1:28:3.51;1:32:1.78",
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        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-glutamyltyramine",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-glutamyltyramine",
            "MetaCyc: CPD-17179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.94,
        "deltagerr": 0.88,
        "formula": "C13H18N2O4",
        "id": "cpd31852",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.296,
        "name": "gamma-glutamyltyramine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.96;1:16:9.72;1:18:2.12",
        "pkb": "1:14:9.10;1:16:-5.96;1:17:-1.53",
        "smiles": "[NH3+][C@@H](CCC(=O)NCCc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-erythro-D-gluco-octose alpha-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-erythro-D-gluco-octose alpha-1-phosphate; octose 1-phosphate",
            "MetaCyc: CPD-17018"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -345.58,
        "deltagerr": 0.36,
        "formula": "C8H15O11P",
        "id": "cpd31853",
        "inchikey": "LQHWLLHAURDBAQ-DYFRRQRXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.174,
        "name": "D-erythro-D-gluco-octose alpha-1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.77;1:10:14.20;1:11:12.80;1:12:14.84;1:13:13.38;1:14:12.13;1:15:1.16;1:17:6.22",
        "pkb": "1:9:-2.97;1:10:-3.52;1:11:-3.65;1:12:-3.68;1:13:-3.65;1:14:-3.96",
        "smiles": "O=P([O-])([O-])O[C@H]1OC([C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sarcinaxanthin di-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: sarcinaxanthin di-beta-D-glucoside; sarcinaxanthin diglucoside",
            "MetaCyc: CPD-20673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.18,
        "deltagerr": 8.23,
        "formula": "C62H92O12",
        "id": "cpd31854",
        "inchikey": "TXDSGKKRBUEIDQ-QAMRGFJISA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 1029.402,
        "name": "sarcinaxanthin di-beta-D-glucoside",
        "notes": [
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        "pka": "1:63:14.90;1:64:15.33;1:65:13.45;1:66:12.98;1:67:14.55;1:68:14.16;1:69:11.91;1:70:12.43",
        "pkb": "1:63:-2.98;1:64:-2.98;1:65:-3.65;1:66:-3.65;1:67:-3.68;1:68:-3.68;1:69:-3.95;1:70:-3.95",
        "smiles": "C=C1CCC(C/C=C(\\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(=C)CCC(C/C=C(\\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,8,10,11-tetrahydroxy-1-methyl-12H-benzo[b]xanthen-12-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8,10,11-tetrahydroxy-1-methyl-12H-benzo[b]xanthen-12-one; SMA76a; pre-bikaverin",
            "MetaCyc: CPD-18208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.02,
        "deltagerr": 3.7,
        "formula": "C18H12O6",
        "id": "cpd31855",
        "inchikey": "NHQTZEGDZSRZIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.289,
        "name": "3,8,10,11-tetrahydroxy-1-methyl-12H-benzo[b]xanthen-12-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.32;1:20:8.78;1:21:10.10;1:23:7.93",
        "pkb": "1:19:-6.99;1:20:-6.09;1:21:-6.24;1:22:-7.99;1:23:-5.84;1:24:-3.77",
        "smiles": "Cc1cc(O)cc2oc3cc4cc(O)cc(O)c4c(O)c3c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-3-methyl-4,6-dioxohept-2-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-methyl-4,6-dioxohept-2-enedioate",
            "MetaCyc: CPD-18273"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -138.55,
        "deltagerr": 0.75,
        "formula": "C8H6O6",
        "id": "cpd31856",
        "inchikey": "JOAPNSZVZABVIR-DUXPYHPUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.132,
        "name": "(2E)-3-methyl-4,6-dioxohept-2-enedioate",
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            "EQU"
        ],
        "pka": "1:3:10.01;1:11:3.30;1:13:2.56",
        "pkb": "1:9:-7.13",
        "smiles": "C/C(=C\\C(=O)[O-])C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D(-)-isoascorbate",
        "abstract_compound": null,
        "aliases": [
            "Name: D(-)-isoascorbate; araboascorbic acid; erythorbic acid; iso-ascorbate; isoascorbate; isovitamin C",
            "MetaCyc: CPD-20806"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.51,
        "deltagerr": 0.63,
        "formula": "C6H7O6",
        "id": "cpd31857",
        "inchikey": "CIWBSHSKHKDKBQ-MVHIGOERSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.118,
        "name": "D(-)-isoascorbate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.69;1:7:15.97;1:8:13.67;1:9:4.16;1:10:11.19",
        "pkb": "1:7:-2.98;1:8:-3.56;1:9:-7.54;1:10:-3.57;1:11:-7.49",
        "smiles": "O=C1O[C@@H]([C@H](O)CO)C([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-6-deoxy-D-manno-heptose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-D-manno-heptose",
            "MetaCyc: CPD-17411"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -671.46,
        "deltagerr": 3.71,
        "formula": "C17H25N5O16P2",
        "id": "cpd31858",
        "inchikey": "VDPAWTVPGFAPPP-RYRBFGMPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.356,
        "name": "GDP-6-deoxy-D-manno-heptose",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:21:10.15;1:24:13.25;1:25:13.99;1:26:14.82;1:27:12.59;1:28:12.03;1:31:3.18;1:33:1.73",
        "pkb": "1:24:-3.62;1:25:-3.67;1:26:-3.68;1:27:-3.85;1:28:-3.96",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CCO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mannojirimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: mannojirimycin",
            "MetaCyc: CPD-16888"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.89,
        "deltagerr": 2.3,
        "formula": "C6H14NO5",
        "id": "cpd31859",
        "inchikey": "BGMYHTUCJVZIRP-QTVWNMPRSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.18,
        "name": "mannojirimycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.44;1:9:12.34;1:10:14.86;1:11:14.08;1:12:13.19",
        "pkb": "1:7:7.10;1:8:-2.79;1:9:-3.47;1:10:-3.65;1:11:-3.77;1:12:-3.78",
        "smiles": "OC[C@H]1[NH2+]C(O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxycanthaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxycanthaxanthin",
            "MetaCyc: CPD-17660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 618.99,
        "deltagerr": 5.19,
        "formula": "C40H52O3",
        "id": "cpd31860",
        "inchikey": "PTEUYSBQIGCBQB-RWADNKMLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.849,
        "name": "2-hydroxycanthaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:19.96;1:43:14.45",
        "pkb": "1:41:-4.56;1:42:-5.21;1:43:-3.04",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C[C@H](O)C2(C)C)C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxidized coenzyme F420-7",
        "abstract_compound": null,
        "aliases": [
            "Name: oxidized coenzyme F420-7; oxidized factor F420-7",
            "MetaCyc: CPD-19651"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -1174.32,
        "deltagerr": 5.8,
        "formula": "C54H61N10O33P",
        "id": "cpd31861",
        "inchikey": "XDJFEKGIWGTIES-VVWODWFVSA-D",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1409.097,
        "name": "oxidized coenzyme F420-7",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:80:4.40;1:82:3.27;1:84:3.51;1:86:4.02;1:88:3.00;1:90:2.64;1:92:3.74;1:95:1.74",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-idopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-idopyranose",
            "MetaCyc: CPD-18460"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -429.9,
        "deltagerr": 1.69,
        "formula": "C19H28N4O16P2",
        "id": "cpd31862",
        "inchikey": "KCAODEOZHCZEBC-FXIUTZCOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.395,
        "name": "UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-idopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:13.12;1:21:12.12;1:22:9.70;1:27:13.68;1:28:14.26;1:29:12.64;1:32:3.18;1:34:1.74",
        "pkb": "1:27:-3.66;1:28:-3.36;1:29:-3.79",
        "smiles": "CC(=O)N[C@@H]1[C@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sodium dithionite",
        "abstract_compound": null,
        "aliases": [
            "Name: sodium dithionite",
            "MetaCyc: CPD-17695"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31863",
        "inchikey": "",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.098,
        "name": "sodium dithionite",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Man1GlcNAc2",
        "abstract_compound": null,
        "aliases": [
            "Name: Man1GlcNAc2; ManGlcNAc2; beta-1,4-D-mannopyranosyl-beta-1,4-N-acetyl-D-glucosaminyl-beta-1,4-N-acetyl-D-glucosamine; beta-1,4-D-mannosyl-N,N'-diacetylchitobiose; beta-D-Man-(1,4)-beta-GlcNAc-(1,4)-GlcNAc",
            "MetaCyc: CPD-17261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.77,
        "deltagerr": 1.42,
        "formula": "C22H38N2O16",
        "id": "cpd31864",
        "inchikey": "OCPQLCXSCTTXMX-WODXAAMMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.546,
        "name": "Man1GlcNAc2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:11.99;1:24:12.41;1:30:13.48;1:31:14.79;1:32:13.88;1:33:13.16;1:34:12.82;1:35:11.42",
        "pkb": "1:30:-3.65;1:31:-3.52;1:32:-3.52;1:33:-3.68;1:34:-3.95;1:35:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "azaindolate",
        "abstract_compound": null,
        "aliases": [
            "Name: azaindolate; indole-2-carboxylate",
            "MetaCyc: CPD-19401"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 28.19,
        "deltagerr": 1.02,
        "formula": "C9H6NO2",
        "id": "cpd31865",
        "inchikey": "HCUARRIEZVDMPT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.152,
        "name": "azaindolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.57;1:12:3.60",
        "pkb": "",
        "smiles": "O=C([O-])c1cc2ccccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-strigyl-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-strigyl-acetate",
            "MetaCyc: CPD-14656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.15,
        "deltagerr": 3.82,
        "formula": "C21H24O7",
        "id": "cpd31866",
        "inchikey": "AOHYMVJOAOUQHB-XDFQPYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.416,
        "name": "(+)-strigyl-acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:13.04",
        "pkb": "1:22:-7.12;1:23:-6.62;1:24:-7.63;1:25:-4.94",
        "smiles": "CC(=O)O[C@H]1CCC(C)(C)C2=C1C[C@@H]1/C(=C\\O[C@H]3C=C(C)C(=O)O3)C(=O)O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacosan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacosan-3-one; C36-phenolphthiodiolone A",
            "MetaCyc: CPD-18694"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 546.1,
        "deltagerr": 2.51,
        "formula": "C36H64O4",
        "id": "cpd31867",
        "inchikey": "LLEWYOVMVQFIAN-FSRLPRDNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.899,
        "name": "(4S,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacosan-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:10.31;1:38:15.58;1:39:14.88",
        "pkb": "1:37:-5.44;1:38:-2.72;1:39:-2.72;1:40:-7.40",
        "smiles": "CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol; N-acetyl-alpha-D-galactosaminyl-[6-O-(phosphoribitol)]-beta-D-glucosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-beta-D-galactosyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19324"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -889.26,
        "deltagerr": 7.47,
        "formula": "C82H138N3O27P3",
        "id": "cpd31868",
        "inchikey": "XEPFLXAWYGDFGN-HZCRIXGLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1690.917,
        "name": "GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:84:12.80;1:85:11.86;1:95:13.93;1:96:12.34;1:98:1.50;1:100:3.19;1:101:2.10",
        "pkb": "1:83:8.68;1:95:-3.68;1:96:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](C)[C@H]([NH3+])[C@@H]1O[C@@H]1O[C@H](COP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-4-benzyl-5-hydroxy-3-phenyl-2(5H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-4-benzyl-5-hydroxy-3-phenyl-2(5H)-furanone; (-)-microperfuranone",
            "MetaCyc: CPD-17074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.06,
        "deltagerr": 1.63,
        "formula": "C17H14O3",
        "id": "cpd31869",
        "inchikey": "MFURXTOJWOOSEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.296,
        "name": "(-)-4-benzyl-5-hydroxy-3-phenyl-2(5H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.45;1:18:11.56",
        "pkb": "1:18:-4.29;1:19:-7.06",
        "smiles": "O=C1OC(O)C(Cc2ccccc2)=C1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-isobutyryl-4-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-isobutyryl-4-isovalerate",
            "MetaCyc: CPD-19121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.95,
        "deltagerr": 1.43,
        "formula": "C21H36O13",
        "id": "cpd31870",
        "inchikey": "SABRDYAPMPTIAT-FXCDUNLXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.508,
        "name": "sucrose-2-isobutyryl-4-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.01;1:23:14.48;1:24:13.46;1:26:13.95;1:27:12.85;1:28:12.03",
        "pkb": "1:22:-2.98;1:23:-2.98;1:24:-3.46;1:26:-3.69;1:27:-3.71;1:28:-4.04;1:30:-4.11;1:33:-4.71",
        "smiles": "CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phyta-2,6-dien-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: phyta-2,6-dien-1-ol",
            "MetaCyc: CPD-18893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 394.77,
        "deltagerr": 1.77,
        "formula": "C20H38O",
        "id": "cpd31871",
        "inchikey": "KSVSPBBYPAVMBR-DXPCXQIRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.52,
        "name": "phyta-2,6-dien-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.33",
        "pkb": "1:21:-2.22",
        "smiles": "C/C(=C\\CO)CC/C=C(\\C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-alpha-D-ribosyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-alpha-D-ribosyladenine",
            "MetaCyc: CPD-20840"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.35,
        "deltagerr": 3.04,
        "formula": "C10H13N5O4",
        "id": "cpd31872",
        "inchikey": "UGBOLVVJCMKMDN-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.244,
        "name": "7-alpha-D-ribosyladenine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.78;1:17:13.89;1:18:12.46",
        "pkb": "1:12:3.54;1:13:-2.55;1:16:-2.98;1:17:-3.67;1:18:-3.85;1:19:-4.70",
        "smiles": "Nc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-{[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-{[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate; N-acetyl-alpha-D-muramate; N-acetyl-alpha-D-muramic acid",
            "MetaCyc: CPD-19951"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.95,
        "deltagerr": 0.65,
        "formula": "C11H18NO8",
        "id": "cpd31873",
        "inchikey": "MNLRQHMNZILYPY-MDMHTWEWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.265,
        "name": "(2R)-2-{[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.90;1:13:14.72;1:15:13.52;1:16:3.58;1:18:11.61",
        "pkb": "1:13:-2.98;1:14:-1.57;1:15:-3.64;1:18:-4.23;1:19:-4.41",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-methyltetradecanoyl-coA",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-methyltetradecanoyl-coA",
            "MetaCyc: CPD-20650"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -766.58,
        "deltagerr": 3.82,
        "formula": "C36H60N7O17P3S",
        "id": "cpd31874",
        "inchikey": "DMDFNZDSUOPLQS-ZJHONPRDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 987.888,
        "name": "12-methyltetradecanoyl-coA",
        "notes": [
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        ],
        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:40:4.89;1:41:-7.46;1:42:-1.06;1:46:-3.87",
        "smiles": "CCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0); MIP2C (C26); inositol phosphomannosylinositol phosphoceramide (18:0/26:0); inositol phosphomannosylinositol phosphoceramide (C26); inositol phosphomannosylinositol phosphoceramide C (C26)",
            "MetaCyc: CPD-16370"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1025.64,
        "deltagerr": 5.55,
        "formula": "C62H119NO26P2",
        "id": "cpd31875",
        "inchikey": "DBKQSCMOMGQYBE-MRPRWLMYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1356.561,
        "name": "Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)",
        "notes": [
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            "EQ"
        ],
        "pka": "1:63:12.45;1:68:12.81;1:74:13.54;1:75:14.09;1:77:13.16;1:78:11.98;1:80:2.14;1:82:1.54",
        "pkb": "1:68:-3.68;1:74:-3.67;1:75:-3.67;1:77:-3.67;1:78:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(methylsulfanyl)-ribulose 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)-ribulose 5-phosphate; 1-methylthio-ribulose 5-phosphate",
            "MetaCyc: CPD-15027"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.88,
        "deltagerr": 1.03,
        "formula": "C6H11O7PS",
        "id": "cpd31876",
        "inchikey": "JQZPXWYLEQDBGH-INEUFUBQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.182,
        "name": "1-(methylsulfanyl)-ribulose 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.78;1:7:14.13;1:9:12.29;1:10:1.48;1:12:6.50",
        "pkb": "1:7:-3.58;1:8:-8.20;1:9:-3.96",
        "smiles": "CSCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyhexacosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: ceramide C (C26); ceramide-3 (C26)",
            "MetaCyc: CPD-16359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 743.58,
        "deltagerr": 3.36,
        "formula": "C44H89NO5",
        "id": "cpd31877",
        "inchikey": "XNLFLZXNXQVPII-UOSWERGPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.191,
        "name": "N-(2-hydroxyhexacosanoyl)-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:13.42;1:46:15.42;1:47:14.85;1:48:14.10;1:49:12.70",
        "pkb": "1:46:-2.79;1:47:-3.17;1:48:-3.60;1:49:-3.44;1:50:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C70 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C70 dolichol; dolichol-14",
            "MetaCyc: CPD-17842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1436.13,
        "deltagerr": 7.79,
        "formula": "C70H116O",
        "id": "cpd31878",
        "inchikey": "NKAJBDXOOVPGPY-YEPMOUTASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 973.686,
        "name": "C70 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:71:17.11",
        "pkb": "1:71:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,8Z,12Z,16Z,20Z)-4,8,12,16,20-pentamethyl-24-oxopentacosa-4,8,12,16,20-pentaenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,8Z,12Z,16Z,20Z)-4,8,12,16,20-pentamethyl-24-oxopentacosa-4,8,12,16,20-pentaenal",
            "MetaCyc: CPD-20491"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.24,
        "deltagerr": 2.63,
        "formula": "C30H48O2",
        "id": "cpd31879",
        "inchikey": "GNTMGONHHNIIEZ-SPRGFVSNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.708,
        "name": "(4Z,8Z,12Z,16Z,20Z)-4,8,12,16,20-pentamethyl-24-oxopentacosa-4,8,12,16,20-pentaenal",
        "notes": [
            "GC"
        ],
        "pka": "1:6:19.61;1:12:17.91",
        "pkb": "1:31:-6.78;1:32:-7.45",
        "smiles": "CC(=O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-[(3S)-3,4-dihydroxy-2-methylenebutanoyl]-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-[(3S)-3,4-dihydroxy-2-methylenebutanoyl]-D-glucose; 6-tuliposide B",
            "MetaCyc: CPD-18286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.81,
        "deltagerr": 0.65,
        "formula": "C11H18O9",
        "id": "cpd31880",
        "inchikey": "FMHJNIRDGYFPEC-CHICSPHLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.258,
        "name": "6-O-[(3S)-3,4-dihydroxy-2-methylenebutanoyl]-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.64;1:13:13.85;1:14:13.33;1:15:14.84;1:16:12.64;1:18:11.30",
        "pkb": "1:12:-2.97;1:13:-3.42;1:14:-3.65;1:15:-3.68;1:16:-3.94;1:17:-6.94;1:18:-4.39;1:20:-4.39",
        "smiles": "C=C(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-4-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-4-nitrotoluene",
            "MetaCyc: CPD-18113"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6ClNO2",
        "id": "cpd31881",
        "inchikey": "LLYXJBROWQDVMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.583,
        "name": "2-chloro-4-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc([N+](=O)[O-])cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-amino-4-oxo-but-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-amino-4-oxo-but-2-enoate; fumaramate; fumaramic acid; fumaric acid amide",
            "MetaCyc: CPD-18317"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.55,
        "deltagerr": 0.53,
        "formula": "C4H4NO3",
        "id": "cpd31882",
        "inchikey": "FSQQTNAZHBEJLS-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.08,
        "name": "(E)-4-amino-4-oxo-but-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.97;1:7:3.40",
        "pkb": "1:6:-0.41",
        "smiles": "NC(=O)/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-L-tryptophan",
            "MetaCyc: CPD-18444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.03,
        "deltagerr": 1.04,
        "formula": "C12H14N2O2",
        "id": "cpd31883",
        "inchikey": "CZSQAYAIWDEOSA-QRIDDKLISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.255,
        "name": "3-methyl-L-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:16.12;1:15:2.60",
        "pkb": "1:13:9.46",
        "smiles": "CC(c1c[nH]c2ccccc12)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9R,10S)-9,10-dihydroxystearoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9R,10S)-9,10-dihydroxystearoyl-CoA; (9R,10S)-dihydroxystearoyl-CoA",
            "MetaCyc: CPD-17629"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -180.4,
        "deltagerr": 2.46,
        "formula": "C39H66N7O19P3S",
        "id": "cpd31884",
        "inchikey": "BYAKZEMVZLSFMS-OQQBBSOTSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1061.967,
        "name": "(9R,10S)-9,10-dihydroxystearoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:51:-3.87",
        "smiles": "CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)butane",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)butane; beta-D-glucopyranoside, (1S)-1-methylpropyl 6-O-D-apio-beta-D-furanosyl-",
            "MetaCyc: CPD-15071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.78,
        "deltagerr": 0.89,
        "formula": "C15H28O10",
        "id": "cpd31885",
        "inchikey": "DANFNCOJRRFMIO-DCKURAMGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.38,
        "name": "(2S)-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)butane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.31;1:17:13.51;1:18:14.62;1:19:12.32;1:20:11.71;1:21:12.99",
        "pkb": "1:16:-3.14;1:17:-3.65;1:18:-3.68;1:19:-3.95;1:20:-4.04;1:21:-4.03;1:22:-4.05;1:24:-4.66",
        "smiles": "CCC(C)OC1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-lesqueroloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-lesqueroloyl-CoA",
            "MetaCyc: CPD-15368"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -149.89,
        "deltagerr": 2.72,
        "formula": "C41H66N7O19P3S",
        "id": "cpd31886",
        "inchikey": "NQXRRZBOZBKGIU-MHAUFEDZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1085.989,
        "name": "3-oxo-lesqueroloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:10.12;1:56:0.92;1:58:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06",
        "smiles": "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusarubin",
        "abstract_compound": null,
        "aliases": [
            "Name: fusarubin",
            "MetaCyc: CPD-18180"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -84.6,
        "deltagerr": 4.19,
        "formula": "C15H14O7",
        "id": "cpd31887",
        "inchikey": "FKJXMYJPOKQPSS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.271,
        "name": "fusarubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.94;1:18:8.14;1:20:12.20",
        "pkb": "1:16:-8.10;1:17:-5.62;1:18:-5.67;1:20:-4.07;1:21:-5.05;1:22:-4.26",
        "smiles": "COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)OC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-L-rhamnose",
            "MetaCyc: CPD-15405"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.37,
        "deltagerr": 0.28,
        "formula": "C6H12O5",
        "id": "cpd31888",
        "inchikey": "PNNNRSAQSRJVSB-BXKVDMCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "aldehydo-L-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.58;1:9:12.31;1:10:13.29;1:11:14.59",
        "pkb": "1:7:-7.63;1:8:-3.05;1:9:-3.89;1:10:-3.61;1:11:-3.68",
        "smiles": "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxypentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxypentanoate; 4-hydroxypentanoic acid; 4-hydroxyvalerate",
            "MetaCyc: CPD-20688"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -30.94,
        "deltagerr": 0.25,
        "formula": "C5H9O3",
        "id": "cpd31889",
        "inchikey": "FMHKPLXYWVCLME-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.124,
        "name": "4-hydroxypentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.67;1:7:4.59",
        "pkb": "1:6:-2.52",
        "smiles": "CC(O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(20S)-20-O-beta-(D-glucosyl)-3-hydroxydammarene",
        "abstract_compound": null,
        "aliases": [
            "Name: (20S)-20-O-beta-(D-glucosyl)-3-hydroxydammarene",
            "MetaCyc: CPD-21331"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -193.4,
        "deltagerr": 9.85,
        "formula": "C36H62O7",
        "id": "cpd31890",
        "inchikey": "JQOUYGJYNQSCQP-UZTNOJNJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 606.882,
        "name": "(20S)-20-O-beta-(D-glucosyl)-3-hydroxydammarene",
        "notes": [
            "GC"
        ],
        "pka": "1:37:15.03;1:38:19.49;1:39:13.20;1:40:14.42;1:41:12.21",
        "pkb": "1:37:-2.98;1:38:-0.83;1:39:-3.65;1:40:-3.68;1:41:-3.95;1:42:-4.95;1:43:-4.09",
        "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-galactopyranosyl-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-galactopyranosyl-D-mannose; beta-D-galactopyranosyl-(1->4)-D-mannose; beta-D-galactosyl-(1->4)-D-mannose; epilactose",
            "MetaCyc: CPD-16557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd31891",
        "inchikey": "GUBGYTABKSRVRQ-GAQSDDIXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "4-O-beta-D-galactopyranosyl-D-mannose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.22;1:14:14.78;1:15:12.80;1:16:14.00;1:17:13.32;1:18:14.41;1:19:12.17;1:20:11.25",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.69;1:18:-3.94;1:19:-3.95;1:20:-4.39",
        "smiles": "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(1H-indol-3-yl)propanoate cation radical",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(1H-indol-3-yl)propanoate cation radical",
            "MetaCyc: CPD-21500"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -22.21,
        "deltagerr": 1.57,
        "formula": "C11H9NO2",
        "id": "cpd31892",
        "inchikey": "AZDKJLXWZXJHQV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.198,
        "name": "3-(1H-indol-3-yl)propanoate cation radical",
        "notes": [
            "GC"
        ],
        "pka": "1:13:4.38",
        "pkb": "",
        "smiles": "O=C([O-])CCC1=C[N]c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phospho-L-arabinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phospho-L-arabinate",
            "MetaCyc: CPD-21386"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -444.74,
        "deltagerr": 0.63,
        "formula": "C5H8O9P",
        "id": "cpd31893",
        "inchikey": "HNECGPFIYSOYHF-YVZJFKFKSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.087,
        "name": "5-phospho-L-arabinate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.75;1:7:15.01;1:8:12.78;1:9:3.45;1:11:1.48;1:13:6.62",
        "pkb": "1:6:-3.55;1:7:-3.72;1:8:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-demethylepipodophyllotoxin ethylidene-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-demethylepipodophyllotoxin ethylidene-beta-D-glucoside; Prestwick 211; etoposide",
            "MetaCyc: CPD-16754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -335.47,
        "deltagerr": 6.51,
        "formula": "C29H32O13",
        "id": "cpd31894",
        "inchikey": "VJJPUSNTGOMMGY-IKGNNFSTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 588.564,
        "name": "4'-demethylepipodophyllotoxin ethylidene-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:30:9.33;1:31:13.89;1:32:12.28",
        "pkb": "1:30:-5.42;1:31:-3.69;1:32:-3.95;1:34:-4.99;1:36:-3.74;1:40:-5.44;1:41:-4.62;1:42:-4.22",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3OC5CO[C@@H](C)OC5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-alpha-D-glucose",
            "MetaCyc: CPD-19842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.44,
        "deltagerr": 1.37,
        "formula": "C6H12O5",
        "id": "cpd31895",
        "inchikey": "PMMURAAUARKVCB-ZXXMMSQZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "2-deoxy-alpha-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.51;1:8:15.16;1:9:12.29;1:10:13.17",
        "pkb": "1:7:-2.98;1:8:-3.25;1:9:-3.95;1:10:-3.61;1:11:-4.37",
        "smiles": "OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)",
            "MetaCyc: CPD-15234"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H55O30",
        "id": "cpd31896",
        "inchikey": "NXTHTMNXJOEVLR-RBRVVFPSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1135.966,
        "name": "cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:52:6.65;1:53:7.99;1:54:11.42;1:56:3.32;1:66:13.22;1:67:12.72;1:68:12.35;1:69:11.97",
        "pkb": "1:52:-5.92;1:53:-6.39;1:54:-6.34;1:66:-3.69;1:67:-3.95;1:68:-3.95;1:69:-3.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Gal-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1:aldi; D-Gal-ol; Gal-ol; o-dgal-HEX-0:0",
            "MetaCyc: O-DGAL-HEX-0:0_1:ALDI"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31897",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Gal-ol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,11Z)-icosa-2,11-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,11Z)-icosa-2,11-dienoyl-CoA; (2E,11Z)-icosadienoyl-CoA",
            "MetaCyc: CPD-15362"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -63.36,
        "deltagerr": 2.89,
        "formula": "C41H66N7O17P3S",
        "id": "cpd31898",
        "inchikey": "LAECEUXZOONXDY-NWGWHIGPSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1053.99,
        "name": "(2E,11Z)-icosa-2,11-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CCCCCCCC/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PCTMN",
        "abstract_compound": null,
        "aliases": [
            "Name: PCTMN; pyridin-1-ium; pyridin-1-ium-3-carboxylate-5-thiocarboxylate mononucleotide; pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide; pyridinium-3-thiocarboxylate-5-carboxylate mononucleotide",
            "MetaCyc: CPD-20513"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -394.19,
        "deltagerr": 3.45,
        "formula": "C12H11NO10PS",
        "id": "cpd31899",
        "inchikey": "ALIWKEBIEDUSIU-ZYUZMQFOSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.261,
        "name": "PCTMN",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.93;1:14:13.73;1:15:11.72;1:17:2.78;1:20:1.24;1:21:6.24;1:25:0.14",
        "pkb": "1:14:-3.73;1:15:-4.22",
        "smiles": "O=C([O-])c1cc(C(=O)[S-])c[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy, 4-trans-undecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy, 4-trans-undecenoyl-CoA; (3R)-hydroxy, 4E-undecenoyl-CoA",
            "MetaCyc: CPD-15662"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -291.15,
        "deltagerr": 2.24,
        "formula": "C32H50N7O18P3S",
        "id": "cpd31900",
        "inchikey": "ANVRIWFXMMCUPH-QYZXFXBMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 945.764,
        "name": "(3R)-hydroxy, 4-trans-undecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:43:-3.87",
        "smiles": "CCCCCC/C=C/[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6E)-2,6-dimethylocta-2,6-diene-1,8-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6E)-2,6-dimethylocta-2,6-diene-1,8-diol; 9-hydroxygeraniol",
            "MetaCyc: CPD-15953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 144.72,
        "deltagerr": 0.99,
        "formula": "C10H18O2",
        "id": "cpd31901",
        "inchikey": "PREUOUJFXMCMSJ-KWNZIKDBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.251,
        "name": "(2Z,6E)-2,6-dimethylocta-2,6-diene-1,8-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.16;1:12:16.82",
        "pkb": "1:11:-2.22;1:12:-2.08",
        "smiles": "C/C(=C/CC/C(C)=C/CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-dihydrophenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-dihydrophenazine",
            "MetaCyc: CPD-19109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.58,
        "deltagerr": 1.94,
        "formula": "C12H10N2",
        "id": "cpd31902",
        "inchikey": "IVURTNNWJAPOML-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.224,
        "name": "5,10-dihydrophenazine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.90;1:14:17.90",
        "pkb": "1:13:0.39;1:14:-2.86",
        "smiles": "c1ccc2c(c1)Nc1ccccc1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4E)-2-hydroxy-6-oxo-6-phenoxyhexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-2-hydroxy-6-oxo-6-phenoxyhexa-2,4-dienoate",
            "MetaCyc: CPD-18748"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.2,
        "deltagerr": 0.98,
        "formula": "C12H9O5",
        "id": "cpd31903",
        "inchikey": "WJHUWUBBCVIVJJ-BLQYPLODSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.2,
        "name": "(2Z,4E)-2-hydroxy-6-oxo-6-phenoxyhexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.43;1:16:2.97",
        "pkb": "1:13:-6.21;1:14:-6.94",
        "smiles": "O=C(/C=C/C=C(\\O)C(=O)[O-])Oc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetophenone hydrazone",
        "abstract_compound": null,
        "aliases": [
            "Name: acetophenone hydrazone",
            "MetaCyc: CPD-17675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.5,
        "deltagerr": 3.37,
        "formula": "C8H10N2",
        "id": "cpd31904",
        "inchikey": "LEXOZHHIDPMMAC-JXMROGBWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.18,
        "name": "acetophenone hydrazone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-8.85;1:10:4.22",
        "smiles": "C/C(=N\\N)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phenyl-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phenyl-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione; 2,5,7-trihydroxyflavanone dibenzoylmethane tautomer",
            "MetaCyc: CPD-15078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.52,
        "deltagerr": 1.99,
        "formula": "C15H12O5",
        "id": "cpd31905",
        "inchikey": "WLHWYWTVMPZGJG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.257,
        "name": "1-phenyl-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:10.60;1:16:7.92;1:18:9.38;1:19:11.85",
        "pkb": "1:16:-6.33;1:17:-7.41;1:18:-4.61;1:19:-4.61;1:20:-8.40",
        "smiles": "O=C(CC(=O)c1c(O)cc(O)cc1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-11-octadecenoic acylglycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-11-octadecenoic acylglycerol 3-phosphate; (Z)-octadec-11-enoylglycerol 3-phosphate; 1-cis-vaccenoyl-sn-glycerol-3-phosphate; cis-11-octadecenoic acylglycerol 3-phosphate; cis-octadec-11-enoic acylglycerol 3-phosphate",
            "MetaCyc: CPD-18348"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 72.14,
        "deltagerr": 1.57,
        "formula": "C21H39O7P",
        "id": "cpd31906",
        "inchikey": "LWSYATLSXCUNTB-WHXUGTBJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.509,
        "name": "(Z)-11-octadecenoic acylglycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.68;1:24:1.51;1:25:6.53",
        "pkb": "1:22:-3.40;1:23:-7.04",
        "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butyl butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: butyl butanoate",
            "MetaCyc: CPD-19960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.47,
        "deltagerr": 0.64,
        "formula": "C8H16O2",
        "id": "cpd31907",
        "inchikey": "XUPYJHCZDLZNFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.213,
        "name": "butyl butanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-7.03",
        "smiles": "CCCCOC(=O)CCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8beta-hydroxy germacrene A acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 8beta-hydroxy germacrene A acid; 8beta-hydroxy-germacra-1(10),4,11(13)-trien-12-oate",
            "MetaCyc: CPD-16701"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 135.61,
        "deltagerr": 2.2,
        "formula": "C15H21O3",
        "id": "cpd31908",
        "inchikey": "RSVUVHWOGWOXAY-BQULMBIYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.329,
        "name": "8beta-hydroxy germacrene A acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.82;1:18:4.74",
        "pkb": "1:16:-2.89",
        "smiles": "C=C(C(=O)[O-])[C@H]1C/C=C(\\C)CC/C=C(\\C)C[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol",
            "MetaCyc: CPD-16931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 344.35,
        "deltagerr": 3.8,
        "formula": "C20H34O",
        "id": "cpd31909",
        "inchikey": "BAHYVRQOLFYWAA-CRVSJLGISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:19.84",
        "pkb": "1:21:-0.68",
        "smiles": "C/C1=C\\CC/C(C)=C/CC(C)(C)[C@@H](O)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiocoraline dithiol",
        "abstract_compound": null,
        "aliases": [
            "Name: thiocoraline dithiol",
            "MetaCyc: CPD-18558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -177.69,
        "deltagerr": 7.79,
        "formula": "C48H58N10O12S6",
        "id": "cpd31910",
        "inchikey": "ZHCCHTJVOZJYMH-XLTUSUNSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1159.406,
        "name": "thiocoraline dithiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:12.02;1:50:12.62;1:53:15.64;1:54:16.25;1:59:7.72;1:60:8.32;1:71:9.67;1:72:10.26",
        "pkb": "1:59:-5.77;1:60:-5.77",
        "smiles": "CSC[C@@H]1C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethyl-71-hydroxybacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethyl-71-hydroxybacteriochlorophyllide c",
            "MetaCyc: CPD-18874"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H36MgN4O5",
        "id": "cpd31911",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.998,
        "name": "(31R)-8,12-diethyl-71-hydroxybacteriochlorophyllide c",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.21;1:40:15.25;1:41:14.65;1:44:4.13",
        "pkb": "1:40:-2.76;1:41:-2.86;1:42:-7.66",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(CO)c5[nH]1~[Mg]41n4c(c([C@@H](C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose",
            "MetaCyc: CPD-19700"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.88,
        "deltagerr": 1.12,
        "formula": "C20H35NO15",
        "id": "cpd31912",
        "inchikey": "HUMHYXGDUOGHTG-HEZXSMHISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.494,
        "name": "N-acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:11.88;1:25:13.55;1:26:13.13;1:27:12.75;1:28:14.91;1:29:14.28;1:30:12.33;1:31:11.20",
        "pkb": "1:25:-3.61;1:26:-3.63;1:27:-3.66;1:28:-3.52;1:29:-3.68;1:30:-3.95;1:31:-4.40",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hexyl-4-septyloxetan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hexyl-4-septyloxetan-2-one",
            "MetaCyc: CPD-19870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.8,
        "deltagerr": 1.34,
        "formula": "C16H30O2",
        "id": "cpd31913",
        "inchikey": "HWFDGUZNEOXCSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.412,
        "name": "3-hexyl-4-septyloxetan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-7.11",
        "smiles": "CCCCCCCC1OC(=O)C1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine",
            "MetaCyc: CPD-18589"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26N3O7P",
        "id": "cpd31914",
        "inchikey": "CNDQGYUQXKARBT-DLOVCJGASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.36,
        "name": "N-acetyldemethylphosphinothricyl-L-alanyl-L-leucine",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.89;1:17:12.34;1:18:14.19;1:22:3.94;1:24:2.24",
        "pkb": "1:19:-1.77;1:20:-4.08",
        "smiles": "CC(=O)N[C@@H](CC[PH](=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl] dimycocerosyl phenol-phthiotriol",
        "abstract_compound": null,
        "aliases": [
            "Name: [2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl] dimycocerosyl phenol-phthiotriol",
            "MetaCyc: CPD-18652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1725.63,
        "deltagerr": 7.97,
        "formula": "C116H216O18",
        "id": "cpd31915",
        "inchikey": "ZXCDECVMTOWWKI-CAXGTIPOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1898.972,
        "name": "[2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl] dimycocerosyl phenol-phthiotriol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:117:18.83;1:118:13.52;1:119:12.96;1:120:12.23",
        "pkb": "1:117:-1.12;1:118:-3.62;1:119:-3.62;1:120:-3.95;1:123:-3.57;1:124:-4.01;1:125:-4.82;1:126:-4.37",
        "smiles": "CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OC(CCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1)CC(CCCCC(C)C(O)CC)OC(=O)C(C)CC(C)CC(C)CC(C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetracenomycin A2 epoxyquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: tetracenomycin A2 epoxyquinone",
            "MetaCyc: CPD-19399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H16O10",
        "id": "cpd31916",
        "inchikey": "ZLROJYTUZWZWDD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.373,
        "name": "tetracenomycin A2 epoxyquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:25:7.71",
        "pkb": "1:24:-9.66;1:25:-5.77;1:26:-8.23;1:28:-8.92;1:29:-7.01;1:30:-4.81;1:31:-5.34;1:33:-4.24",
        "smiles": "COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)C12OC1(C(=O)C(OC)=CC2=O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-O-methylluteone epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-methylluteone epoxide",
            "MetaCyc: CPD-15819"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.72,
        "deltagerr": 3.52,
        "formula": "C21H20O7",
        "id": "cpd31917",
        "inchikey": "UXBCQSBJCZFDLT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.385,
        "name": "7-O-methylluteone epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:9.93;1:23:8.56;1:24:7.47",
        "pkb": "1:22:-5.69;1:23:-5.82;1:24:-6.44;1:25:-8.37;1:26:-4.83;1:27:-5.51;1:28:-4.11",
        "smiles": "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC1OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(21S)-21,22-epoxypolypoda-8(26)-13,17-trien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (21S)-21,22-epoxypolypoda-8(26)-13,17-trien-3beta-ol; pre-alpha-onocerin",
            "MetaCyc: CPD-20474"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.73,
        "deltagerr": 4.64,
        "formula": "C30H50O2",
        "id": "cpd31918",
        "inchikey": "YOXYJGZFQYXPHZ-AEBUGLRVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "(21S)-21,22-epoxypolypoda-8(26)-13,17-trien-3beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.83;1:32:-4.22",
        "smiles": "C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C=C(\\C)CC/C=C(\\C)CC[C@@H]1OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trihydroxycinnamoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trihydroxycinnamoyl-CoA",
            "MetaCyc: CPD-18078"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -494.79,
        "deltagerr": 2.5,
        "formula": "C30H38N7O20P3S",
        "id": "cpd31919",
        "inchikey": "SYWCHDHDSJLGJL-VWNJLPARSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 941.646,
        "name": "2,4,6-trihydroxycinnamoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:9.30;1:39:14.01;1:40:10.74;1:46:0.82;1:48:5.90;1:49:1.90;1:51:3.19",
        "pkb": "1:34:4.00;1:38:-5.68;1:39:-6.23;1:40:-5.98",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1cc(O)c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate; 2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid; alpha-D-ManNAc3NAcA",
            "MetaCyc: CPD-14608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -102.52,
        "deltagerr": 0.97,
        "formula": "C10H15N2O7",
        "id": "cpd31920",
        "inchikey": "SOXOUCOZZYMXPU-FVAYPZGXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.238,
        "name": "2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.61;1:11:14.16;1:12:13.10;1:16:3.49;1:18:11.68",
        "pkb": "1:13:-1.12;1:14:-1.78;1:15:-3.56;1:18:-4.22",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dioxodecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dioxodecanoyl-CoA",
            "MetaCyc: CPD-14687"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -374.51,
        "deltagerr": 2.38,
        "formula": "C31H46N7O19P3S",
        "id": "cpd31921",
        "inchikey": "CFIAMSAKPMQXNK-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 945.721,
        "name": "3,5-dioxodecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:8.15;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06",
        "smiles": "CCCCCC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1',4'-trans-diol abscisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1',4'-trans-diol abscisate; 1',4'-trans-diol abscisic acid",
            "MetaCyc: CPD-20095"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.45,
        "deltagerr": 1.49,
        "formula": "C15H21O4",
        "id": "cpd31922",
        "inchikey": "MWGXQVSTMXPXIW-FUZQYHGZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.328,
        "name": "1',4'-trans-diol abscisate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.89;1:18:4.55;1:19:13.43",
        "pkb": "1:16:-2.86;1:19:-3.48",
        "smiles": "CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-carboxy-6-methoxy-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-carboxy-6-methoxy-hexa-2,4-dienoate",
            "MetaCyc: CPD-19408"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -184.04,
        "deltagerr": 0.81,
        "formula": "C8H6O7",
        "id": "cpd31923",
        "inchikey": "XFDVSYHDHRDPLP-WJPDYIDTSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.131,
        "name": "2-hydroxy-3-carboxy-6-methoxy-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.33;1:12:4.94;1:14:1.43",
        "pkb": "1:9:-6.80;1:10:-7.15",
        "smiles": "COC(=O)/C=C/C(C(=O)[O-])=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGA 214373",
        "abstract_compound": null,
        "aliases": [
            "Name: CGA 214373; R-(-)-methyl-1-(2,2-dimethylindan-1-yl)-imidazole-5-carboxylate; methyl-1-(2,2-dimethylindan-1R-yl)-imidazole-5-carboxylate",
            "MetaCyc: CPD-19594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 193.52,
        "deltagerr": 2.1,
        "formula": "C16H18N2O2",
        "id": "cpd31924",
        "inchikey": "LDWLDRDKNBEKMZ-CQSZACIVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.33,
        "name": "CGA 214373",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:4.24;1:19:-8.54",
        "smiles": "COC(=O)c1cncn1[C@@H]1c2ccccc2CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-mannopyranosyl-N-acetyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-mannopyranosyl-N-acetyl-D-glucosamine",
            "MetaCyc: CPD-16181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.75,
        "deltagerr": 0.75,
        "formula": "C14H25NO11",
        "id": "cpd31925",
        "inchikey": "KFEUJDWYNGMDBV-KTNASFDVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.352,
        "name": "4-O-beta-D-mannopyranosyl-N-acetyl-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.85;1:16:14.71;1:17:15.18;1:19:13.27;1:20:13.69;1:21:14.28;1:22:12.23;1:23:11.50",
        "pkb": "1:16:-2.98;1:17:-2.98;1:19:-3.65;1:20:-3.52;1:21:-3.68;1:22:-3.95;1:23:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-acetamido-4,6-dideoxy-beta-L-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-acetamido-4,6-dideoxy-beta-L-galactose",
            "MetaCyc: CPD-20772"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -176.4,
        "deltagerr": 1.61,
        "formula": "C8H15NO5",
        "id": "cpd31926",
        "inchikey": "LMIZXKMXHCOVTQ-JVEFNUALSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "4-acetamido-4,6-dideoxy-beta-L-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.58;1:11:14.65;1:12:12.88;1:13:11.31",
        "pkb": "1:10:-1.34;1:11:-3.52;1:12:-3.93;1:13:-4.39;1:14:-4.50",
        "smiles": "CC(=O)N[C@@H]1[C@H](C)O[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dihydroxy-1,4-naphthoquinol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dihydroxy-1,4-naphthoquinol; naphthalene-1,2,4,8-tetrol",
            "MetaCyc: CPD-19246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.88,
        "deltagerr": 2.67,
        "formula": "C10H8O4",
        "id": "cpd31927",
        "inchikey": "JNLWKNHLUVQHPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.171,
        "name": "3,5-dihydroxy-1,4-naphthoquinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.68;1:12:10.70;1:13:9.51;1:14:13.94",
        "pkb": "1:11:-5.67;1:12:-5.71;1:13:-6.03;1:14:-6.39",
        "smiles": "Oc1cc(O)c2cccc(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-hydroxy-3-oxopropane 1-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-hydroxy-3-oxopropane 1-sulfonate; (2R)-3-sulfolactaldehyde; D-3-sulfolactaldehyde",
            "MetaCyc: CPD-16503"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -188.95,
        "deltagerr": 0.79,
        "formula": "C3H5O5S",
        "id": "cpd31928",
        "inchikey": "GVEIZEMJOBQMCQ-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.129,
        "name": "(2R)-2-hydroxy-3-oxopropane 1-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:12.97;1:6:-1.51",
        "pkb": "1:4:-7.61;1:5:-3.82",
        "smiles": "O=C[C@@H](O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-phosphonomethylmalate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phosphonomethylmalate",
            "MetaCyc: CPD-15964"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -338.17,
        "deltagerr": 1.7,
        "formula": "C5H6O8P",
        "id": "cpd31929",
        "inchikey": "GYZWJVABCVOQAV-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.071,
        "name": "3-phosphonomethylmalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.06;1:7:5.27;1:10:3.47;1:12:8.51;1:13:1.78",
        "pkb": "1:6:-4.03",
        "smiles": "O=C([O-])C(O)C(CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-benzyl-L-cysteine p-nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: S-benzyl-L-cysteine p-nitroanilide",
            "MetaCyc: CPD-21237"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18N3O3S",
        "id": "cpd31930",
        "inchikey": "HOZQMLJHNCMSRC-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.396,
        "name": "S-benzyl-L-cysteine p-nitroanilide",
        "notes": [
            "GC"
        ],
        "pka": "1:18:12.37",
        "pkb": "1:17:7.89;1:20:-6.60",
        "smiles": "[NH3+][C@@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demycosaminyl-nystatin",
        "abstract_compound": null,
        "aliases": [
            "Name: demycosaminyl-nystatin",
            "MetaCyc: CPD-17498"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -354.88,
        "deltagerr": 4.15,
        "formula": "C41H63O14",
        "id": "cpd31931",
        "inchikey": "FEELLIANAFEQOD-OSWIZVGZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 779.94,
        "name": "demycosaminyl-nystatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:42:14.71;1:46:14.31;1:47:13.72;1:48:15.08;1:50:15.57;1:52:4.08;1:53:11.88",
        "pkb": "1:42:-2.89;1:46:-3.15;1:47:-3.22;1:48:-3.04;1:50:-2.99;1:53:-4.16",
        "smiles": "C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)[O-])[C@H](C[C@@H](O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-L-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-L-talose; L-pneumose",
            "MetaCyc: CPD-15589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd31932",
        "inchikey": "SHZGCJCMOBCMKK-CGDLOXFJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "6-deoxy-L-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.91;1:8:13.66;1:9:12.72;1:10:11.30",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.37",
        "smiles": "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hapalindole A",
        "abstract_compound": null,
        "aliases": [
            "Name: hapalindole A",
            "MetaCyc: CPD-20793"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24ClN2",
        "id": "cpd31933",
        "inchikey": "UTSDPNHKWNNPDD-DJNKVENRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.879,
        "name": "hapalindole A",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.84;1:19:18.40;1:24:16.83",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl phomopsenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl phomopsenoate",
            "MetaCyc: CPD-18471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H30O3",
        "id": "cpd31934",
        "inchikey": "PYIWJULOBQCXEN-ZCTIPADRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.466,
        "name": "methyl phomopsenoate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-4.89;1:23:-7.17",
        "smiles": "COC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]213",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-trans-coutarate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-trans-coutarate; 2R,3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid; trans-coutarate; trans-coutaric acid; trans-p-coumaroyltartaric acid",
            "MetaCyc: CPD-16578"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -167.59,
        "deltagerr": 0.97,
        "formula": "C13H10O8",
        "id": "cpd31935",
        "inchikey": "INYJZRKTYXTZHP-MFFLNWJUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.217,
        "name": "(2R,3S)-trans-coutarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.80;1:14:9.40;1:16:13.29;1:18:3.15;1:19:4.63",
        "pkb": "1:14:-5.95;1:15:-6.84;1:16:-4.35",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-4-O-methylnorlaudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4-O-methylnorlaudanosoline; (R)-4-O-methyltetrahydropapaveroline",
            "MetaCyc: CPD-21517"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.41,
        "deltagerr": 2.31,
        "formula": "C17H20NO4",
        "id": "cpd31936",
        "inchikey": "RHMGJTZOFARRHB-CYBMUJFWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.349,
        "name": "(R)-4-O-methylnorlaudanosoline",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.90;1:20:10.24;1:21:9.45",
        "pkb": "1:18:8.56;1:19:-6.26;1:20:-6.29;1:21:-5.08;1:22:-5.17",
        "smiles": "COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-mannosyl-1D-myo-inositol (1)-monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-mannosyl-1D-myo-inositol (1)-monophosphate; phosphoinositol-beta-mannoside",
            "MetaCyc: CPD-14767"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -390.86,
        "deltagerr": 1.81,
        "formula": "C12H21O14P",
        "id": "cpd31937",
        "inchikey": "RKBZSOHCWNFBLV-AMEHKVJOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.263,
        "name": "D-mannosyl-1D-myo-inositol (1)-monophosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.71;1:16:12.60;1:17:13.09;1:18:14.68;1:19:14.16;1:20:12.06;1:21:1.16;1:23:6.19",
        "pkb": "1:15:-3.68;1:16:-3.65;1:17:-3.65;1:18:-3.67;1:19:-3.67;1:20:-3.95",
        "smiles": "O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "excited state (2E,5E)-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxohexa-2,5-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: excited state (2E,5E)-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxohexa-2,5-dienoate; excited state fungal oxyluciferin",
            "MetaCyc: CPD-20573"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -155.73,
        "deltagerr": 1.62,
        "formula": "C12H9O6",
        "id": "cpd31938",
        "inchikey": "IQCMUVAMSBTUJE-KFSGTSSPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.199,
        "name": "excited state (2E,5E)-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxohexa-2,5-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:8.91;1:15:12.48;1:16:9.76;1:18:1.82",
        "pkb": "1:13:-7.68;1:14:-6.68;1:15:-6.30;1:16:-5.88",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)/C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid; D-gulonate; D-gulonic acid",
            "MetaCyc: CPD-16836"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd31939",
        "inchikey": "RGHNJXZEOKUKBD-KKQCNMDGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.149,
        "name": "(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.09;1:8:15.87;1:9:12.59;1:10:14.22;1:11:13.36;1:12:3.39",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.65;1:10:-3.72;1:11:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13S,14R)-13-O-acetyl-1-hydroxy-N-methylcanadine",
        "abstract_compound": null,
        "aliases": [
            "Name: (13S,14R)-13-O-acetyl-1-hydroxy-N-methylcanadine",
            "MetaCyc: CPD-14829"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H26NO7",
        "id": "cpd31940",
        "inchikey": "UNFCTLFLKCGAOK-LOMQJKJHSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.461,
        "name": "(13S,14R)-13-O-acetyl-1-hydroxy-N-methylcanadine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.33;1:26:9.12",
        "pkb": "1:25:-7.06;1:26:-5.05;1:27:-4.39;1:28:-4.87;1:29:-5.81;1:30:-5.30",
        "smiles": "COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2OC(C)=O)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-naphthyl propionate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-naphthyl propionate",
            "MetaCyc: CPD0-2590"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31941",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-naphthyl propionate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-elemene",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16774"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.11,
        "deltagerr": 1.94,
        "formula": "C16H26",
        "id": "cpd31942",
        "inchikey": "RCEIWFFWCBNVIO-YTPLPTRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.381,
        "name": "beta-elemene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@]1(C)CCC[C@@H](C(=C)C)CC1C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-nithiazine",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-nithiazine",
            "MetaCyc: CPD-20986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.46,
        "deltagerr": 3.99,
        "formula": "C5H8N2O2S",
        "id": "cpd31943",
        "inchikey": "SACOUNYCLOIUNQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.19,
        "name": "(Z)-nithiazine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.85",
        "pkb": "1:7:0.28",
        "smiles": "O=C([O-])/[NH+]=C1/NCCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A47934",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-15750"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H42Cl3N7O21S",
        "id": "cpd31944",
        "inchikey": "HRGFAEUWEMDRRZ-QNWDDCRBSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1312.431,
        "name": "A47934",
        "notes": [
            "GC"
        ],
        "pka": "1:69:8.87;1:70:9.64;1:71:13.49;1:73:7.81;1:74:7.32;1:81:3.13;1:83:-2.22",
        "pkb": "1:62:6.81;1:69:-6.03;1:70:-5.68;1:71:-5.80;1:73:-6.85;1:74:-6.69",
        "smiles": "[NH3+][C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3[O-])Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2OS(=O)(=O)[O-])c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)[O-])NC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate",
            "MetaCyc: CPD-18478"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -146.28,
        "deltagerr": 1.52,
        "formula": "C6H2Cl3O4",
        "id": "cpd31945",
        "inchikey": "SLIIQDRTGIAUJS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.438,
        "name": "2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:17.51;1:10:2.92",
        "pkb": "1:12:-7.26",
        "smiles": "O=C1OC(Cl)(C(Cl)C(=O)[O-])C=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-1-benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-; 7,4'-dihydroxy, 8-methoxyflavone",
            "MetaCyc: CPD-15481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -93.39,
        "deltagerr": 2.35,
        "formula": "C16H12O5",
        "id": "cpd31946",
        "inchikey": "TUAQTVHCVXGYKM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.268,
        "name": "4H-1-benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:8.73;1:18:7.06",
        "pkb": "1:17:-6.39;1:18:-7.12;1:19:-7.96;1:20:-4.84;1:21:-5.58",
        "smiles": "COc1c(O)ccc2c(=O)cc(-c3ccc(O)cc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3R-hydroxy-lesqueroloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3R-hydroxy-lesqueroloyl-CoA",
            "MetaCyc: CPD-15369"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -139.07,
        "deltagerr": 2.66,
        "formula": "C41H68N7O19P3S",
        "id": "cpd31947",
        "inchikey": "CHMQNMKVOYFHHX-SGPQCWJRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1088.005,
        "name": "3R-hydroxy-lesqueroloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.61;1:56:0.92;1:58:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:53:-3.87",
        "smiles": "CCCCCC[C@@H](O)C/C=C\\CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-epi-cubebol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-epi-cubebol",
            "MetaCyc: CPD-20215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd31948",
        "inchikey": "KONGRWVLXLWGDV-RODWMJHOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "10-epi-cubebol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.39",
        "pkb": "1:16:-0.88",
        "smiles": "CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-bis(acetamido)-3,5,7,9-tetradeoxy-L-glycero-beta-L-manno-2-nonulopyranosonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-bis(acetamido)-3,5,7,9-tetradeoxy-L-glycero-beta-L-manno-2-nonulopyranosonic acid; 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-beta-L-manno-nonulosonate; 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-beta-L-manno-nonulosonic acid",
            "MetaCyc: CPD-18469"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.71,
        "deltagerr": 1.04,
        "formula": "C13H21N2O8",
        "id": "cpd31949",
        "inchikey": "ZJOSXOOPEBJBMC-RDDKKDHWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.317,
        "name": "5,7-bis(acetamido)-3,5,7,9-tetradeoxy-L-glycero-beta-L-manno-2-nonulopyranosonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.38;1:15:12.88;1:16:14.97;1:19:14.32;1:21:3.16;1:22:11.11",
        "pkb": "1:16:-2.88;1:17:-1.04;1:18:-1.64;1:19:-3.10;1:22:-5.17",
        "smiles": "CC(=O)N[C@@H]([C@H](C)O)[C@@H]1O[C@@](O)(C(=O)[O-])C[C@H](O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,8'-diapocarotene-6,8'-dial",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,8'-diapocarotene-6,8'-dial",
            "MetaCyc: CPD-21155"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.16,
        "deltagerr": 4.48,
        "formula": "C22H26O2",
        "id": "cpd31950",
        "inchikey": "HADDAGQXXLLFSE-VOSMWNACSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.446,
        "name": "6,8'-diapocarotene-6,8'-dial",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:23:-4.54;1:24:-3.93",
        "smiles": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrochalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrochalcone",
            "MetaCyc: CPD-20025"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 175.29,
        "deltagerr": 1.27,
        "formula": "C15H14O",
        "id": "cpd31951",
        "inchikey": "QGGZBXOADPVUPN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.275,
        "name": "dihydrochalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.80",
        "pkb": "1:16:-7.45",
        "smiles": "O=C(CCc1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl N-acetyl-beta-D-glucosaminide",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl N-acetyl-beta-D-glucosaminide",
            "MetaCyc: CPD-20965"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.81,
        "deltagerr": 1.19,
        "formula": "C14H19NO6",
        "id": "cpd31952",
        "inchikey": "ZUJDLWWYFIZERS-DHGKCCLASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.307,
        "name": "phenyl N-acetyl-beta-D-glucosaminide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.23;1:16:14.87;1:18:13.00;1:19:14.20",
        "pkb": "1:16:-2.98;1:17:-1.57;1:18:-3.63;1:19:-3.52;1:20:-5.52;1:21:-4.44",
        "smiles": "CC(=O)N[C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxywybutosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxywybutosine",
            "MetaCyc: CPD-15536"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -231.64,
        "deltagerr": 3.88,
        "formula": "C20H25N6O10",
        "id": "cpd31953",
        "inchikey": "SCPHBBZWZRZNKJ-DILNMUJXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.452,
        "name": "2-hydroxywybutosine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.28;1:28:14.52;1:29:13.86;1:30:12.91;1:33:3.11",
        "pkb": "1:21:2.22;1:22:-2.08;1:28:-3.17;1:29:-3.67;1:30:-3.85",
        "smiles": "COC(=O)NC(C(=O)[O-])C(O)Cc1c(C)nc2n(C)c3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP group",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP group",
            "MetaCyc: CDP-GROUP"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13N3O11P2",
        "id": "cpd31954",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.163,
        "name": "CDP group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose",
            "MetaCyc: CPD-21402"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -679.59,
        "deltagerr": 3.06,
        "formula": "C17H25N3O15P2",
        "id": "cpd31955",
        "inchikey": "QULUVRDLMBXPHO-GJSHGOAISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.343,
        "name": "dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.42;1:19:9.96;1:22:13.97;1:23:14.51;1:24:12.31;1:28:3.18;1:30:1.73",
        "pkb": "1:21:-1.06;1:22:-3.24;1:23:-3.52;1:24:-3.95",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15R)-hydroxyeicosapentaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (15R)-hydroxyeicosapentaenoate; (15R)-hydroxyicosapentaenoate; (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate; 15(R)-HETE; aspirin-triggered lipoxin",
            "MetaCyc: CPD66-52"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd31956",
        "inchikey": "JSFATNQSLKRBCI-UDQWCNDOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.463,
        "name": "(15R)-hydroxyeicosapentaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:17.80;1:22:4.82",
        "pkb": "1:21:-1.58",
        "smiles": "CCCCC[C@@H](O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-7-one",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-7-one",
            "MetaCyc: CPD-18142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.27,
        "deltagerr": 2.71,
        "formula": "C8H5NO",
        "id": "cpd31957",
        "inchikey": "UVDGWJRJTOCJTR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.134,
        "name": "indol-7-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:3.90",
        "smiles": "O=C1C=CC=C2C=CN=C12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mycinamicin I",
        "abstract_compound": null,
        "aliases": [
            "Name: mycinamicin I",
            "MetaCyc: CPD-15940"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H62NO12",
        "id": "cpd31958",
        "inchikey": "QABCJBNUVVMWAL-XNABIBRNSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 712.896,
        "name": "mycinamicin I",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.24;1:41:13.31;1:42:12.66",
        "pkb": "1:38:9.00;1:41:-3.62;1:42:-3.75;1:43:-3.62;1:44:-4.07;1:45:-4.88;1:49:-4.44",
        "smiles": "CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isojusticidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: isojusticidin B",
            "MetaCyc: CPD-20992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.68,
        "deltagerr": 4.06,
        "formula": "C21H16O6",
        "id": "cpd31959",
        "inchikey": "BBEFSDNXXNECSY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.354,
        "name": "isojusticidin B",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.61",
        "pkb": "1:22:-6.99;1:23:-4.37;1:24:-4.85;1:26:-5.28;1:27:-5.78",
        "smiles": "COc1ccc2cc3c(c(-c4ccc5c(c4)OCO5)c2c1OC)C(=O)OC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "two adjacent 2'-deoxycytidines in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: two adjacent 2'-deoxycytidines in DNA",
            "MetaCyc: CPD-20735"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22N6O16P3R2",
        "id": "cpd31960",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "two adjacent 2'-deoxycytidines in DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.22;1:27:2.91;1:31:2.41;1:33:1.67",
        "pkb": "1:21:3.62;1:22:4.17;1:37:-4.46;1:38:-5.06",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (2,3,4,5) tetrakisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (2,3,4,5) tetrakisphosphate; D-myo-inositol (2,3,4,5) tetrakisphosphate; I(2,3,4,5)P4; Ins(2,3,4,5)P4; myo-inositol (2,3,4,5) tetrakisphosphate",
            "MetaCyc: CPD-18901"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -966.93,
        "deltagerr": 2.01,
        "formula": "C6H8O18P4",
        "id": "cpd31961",
        "inchikey": "MRVYFOANPDTYBY-CNWJWELYSA-F",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.013,
        "name": "1D-myo-inositol (2,3,4,5) tetrakisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.51;1:10:5.77;1:12:0.69;1:14:6.58;1:16:0.24;1:17:6.14;1:18:1.07;1:19:5.32",
        "pkb": "",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hercynylselenocysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: hercynylselenocysteine",
            "MetaCyc: CPD-17044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N4O4Se",
        "id": "cpd31962",
        "inchikey": "WUKYFFAYSLDGLI-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.274,
        "name": "hercynylselenocysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:11.27;1:17:0.86;1:20:2.46",
        "pkb": "1:13:8.30;1:15:4.84",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,9Z)-octadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,9Z)-octadecenoyl-CoA; 18:2-delta2,delta9-CoA; 2-trans,9-cis-octadecenoyl-CoA",
            "MetaCyc: CPD-19172"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -105.68,
        "deltagerr": 2.77,
        "formula": "C39H62N7O17P3S",
        "id": "cpd31963",
        "inchikey": "REOYMONHGHULEY-PPSVNWDXSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1025.937,
        "name": "(2E,9Z)-octadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:49:-3.87",
        "smiles": "CCCCCCCC/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-2 (C26)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-2 (C26); IPC-B (C26); inositol phosphoceramide B (C26); inositol-P-ceramide B (18:0/26:0); inositol-P-ceramide B (C26)",
            "MetaCyc: CPD-16379"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -458.16,
        "deltagerr": 3.8,
        "formula": "C50H99NO12P",
        "id": "cpd31964",
        "inchikey": "ZAWCXEGDYSBAHF-UQQZGOFLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 937.305,
        "name": "IPC-2 (C26)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:13.26;1:54:13.62;1:55:14.03;1:56:15.43;1:57:14.66;1:58:12.29;1:59:12.83;1:61:1.84",
        "pkb": "1:54:-3.44;1:55:-3.65;1:56:-3.65;1:57:-3.65;1:58:-3.67;1:59:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methyl-13-carboxynorjavanicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methyl-13-carboxynorjavanicin",
            "MetaCyc: CPD-18190"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.55,
        "deltagerr": 3.27,
        "formula": "C16H13O8",
        "id": "cpd31965",
        "inchikey": "HAWLFWNWPUHWPQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.274,
        "name": "8-O-methyl-13-carboxynorjavanicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:13.12;1:19:9.31;1:22:4.47",
        "pkb": "1:17:-7.25;1:18:-8.14;1:19:-4.71;1:23:-4.60;1:24:-5.22",
        "smiles": "COc1cc(OC)c2c(c1O)C(=O)C(CC(C)=O)=C(C(=O)[O-])C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6R,7R)-N-methyl-7-(2-methyl-3-oxopropyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R,7R)-N-methyl-7-(2-methyl-3-oxopropyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium; dihydrochanoclavine-I aldehyde",
            "MetaCyc: CPD-14465"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N2O",
        "id": "cpd31966",
        "inchikey": "FZMIVISXXWRICN-SKNXHYNKSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.355,
        "name": "(6R,7R)-N-methyl-7-(2-methyl-3-oxopropyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.89;1:18:16.99",
        "pkb": "1:17:10.42;1:19:-7.02",
        "smiles": "C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1CC(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,4'-dimethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,4'-dimethylmyricetin; myricetin 7,4'-dimethyl ether",
            "MetaCyc: CPD-14934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -195.96,
        "deltagerr": 2.85,
        "formula": "C17H14O8",
        "id": "cpd31967",
        "inchikey": "CELGBKOELNGZSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.293,
        "name": "7,4'-dimethylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.14;1:19:10.00;1:20:11.25;1:22:8.85",
        "pkb": "1:18:-6.45;1:19:-4.84;1:20:-4.84;1:21:-8.90;1:22:-3.99;1:23:-4.55;1:24:-5.08;1:25:-5.68",
        "smiles": "COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(OC)c(O)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "23-hydroxymarnerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 23-hydroxymarnerol",
            "MetaCyc: CPD-21327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.16,
        "deltagerr": 3.1,
        "formula": "C30H52O2",
        "id": "cpd31968",
        "inchikey": "FVJWHWQUXLNAGL-SHHKXEFASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.74,
        "name": "23-hydroxymarnerol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:16.86;1:32:16.88",
        "pkb": "1:31:-2.28;1:32:-1.68",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(/C)CO)CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA",
            "MetaCyc: CPD-17383"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 17.32,
        "deltagerr": 3.7,
        "formula": "C45H66N7O17P3S",
        "id": "cpd31969",
        "inchikey": "MMZJVINJFSRJOK-CYNJBPNESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1102.034,
        "name": "(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:55:12.61;1:58:0.92;1:60:5.94;1:61:0.83;1:63:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:55:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-paxitriol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-paxitriol",
            "MetaCyc: CPD-16752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.42,
        "deltagerr": 9.87,
        "formula": "C27H35NO4",
        "id": "cpd31970",
        "inchikey": "KIGDQFBCIVWTLT-GCIZOSCDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.578,
        "name": "alpha-paxitriol",
        "notes": [
            "GC"
        ],
        "pka": "1:28:16.87;1:29:13.35;1:30:14.52;1:31:13.90",
        "pkb": "1:29:-3.37;1:30:-3.13;1:31:-3.35;1:32:-4.24",
        "smiles": "CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(Gly-Leu)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(Gly-Leu); cyclo(L-leucyl-glycyl); cyclo(Leu-Gly); cyclo(glycyl-L-leucyl)",
            "MetaCyc: CPD-20366"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.02,
        "deltagerr": 1.46,
        "formula": "C8H14N2O2",
        "id": "cpd31971",
        "inchikey": "VQFHWKRNHGHZTK-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.211,
        "name": "cyclo(Gly-Leu)",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.55;1:10:11.26",
        "pkb": "1:11:-6.01;1:12:-3.93",
        "smiles": "CC(C)C[C@@H]1NC(=O)CNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-butanol; (2S)-butan-2-ol",
            "MetaCyc: CPD-19081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.1,
        "deltagerr": 0.31,
        "formula": "C4H10O",
        "id": "cpd31972",
        "inchikey": "BTANRVKWQNVYAZ-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.122,
        "name": "(2S)-2-butanol",
        "notes": [
            "GC"
        ],
        "pka": "1:5:17.69",
        "pkb": "1:5:-1.62",
        "smiles": "CC[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-alpha-L-erythro-hex-4-enopyranuronate-alpha-L-guluronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-alpha-L-erythro-hex-4-enopyranuronate-alpha-L-guluronate",
            "MetaCyc: CPD-17709"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -282.1,
        "deltagerr": 0.94,
        "formula": "C12H14O12",
        "id": "cpd31973",
        "inchikey": "LLVVMXFNKAHVEZ-XSQSUDTOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.235,
        "name": "4-deoxy-alpha-L-erythro-hex-4-enopyranuronate-alpha-L-guluronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.67;1:14:12.28;1:15:13.00;1:16:14.08;1:17:2.68;1:19:3.39;1:21:11.28",
        "pkb": "1:13:-3.45;1:14:-3.95;1:15:-3.69;1:16:-3.95;1:21:-4.40",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](C(=O)[O-])O[C@@H](O)[C@@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aminated saframycin S",
        "abstract_compound": null,
        "aliases": [
            "Name: aminated saframycin S",
            "MetaCyc: CPD-18040"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H35N4O8",
        "id": "cpd31974",
        "inchikey": "VEMFXBJKYGFIRD-RSBOUXKJSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.606,
        "name": "aminated saframycin S",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:15.00;1:38:12.96",
        "pkb": "1:29:8.34;1:31:5.27;1:32:-2.05;1:37:-4.12;1:38:-3.69;1:39:-5.31;1:40:-5.93",
        "smiles": "COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)[NH3+])N3[C@@H](O)[C@H](C2)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-4-{[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino}butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-4-{[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino}butanoate",
            "MetaCyc: CPD-21429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.46,
        "deltagerr": 1.5,
        "formula": "C10H16N4O4",
        "id": "cpd31975",
        "inchikey": "PQUPEWJRDBYFHU-JGVFFNPUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.261,
        "name": "(2S)-2-amino-4-{[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino}butanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.10;1:16:2.00;1:18:1.27",
        "pkb": "1:11:8.01;1:13:10.25;1:14:6.06",
        "smiles": "[NH3+][C@@H](CC[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-dihydroxy-4,4'-diapolycopene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-dihydroxy-4,4'-diapolycopene",
            "MetaCyc: CPD-20453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.33,
        "deltagerr": 6.23,
        "formula": "C30H40O2",
        "id": "cpd31976",
        "inchikey": "WIGCZFZPLZFTQL-ZPZIOZIESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.645,
        "name": "4,4-dihydroxy-4,4'-diapolycopene",
        "notes": [
            "GC"
        ],
        "pka": "1:31:11.85;1:32:13.83",
        "pkb": "1:31:-4.04;1:32:-4.04",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-propanetriol tripropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-propanetriol tripropanoate; 1,2,3-tripropanoylglycerol; 2,3-di(propanoyloxy)propyl propanoate; glycerol tripropionate; glyceryl tripropanoate; glyceryl tripropionate; tripropionin; tripropionylglycerol",
            "MetaCyc: CPD-21487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.7,
        "deltagerr": 1.35,
        "formula": "C12H20O6",
        "id": "cpd31977",
        "inchikey": "YZWRNSARCRTXDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.286,
        "name": "1,2,3-propanetriol tripropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-6.56;1:14:-7.52;1:15:-7.04",
        "smiles": "CCC(=O)OCC(COC(=O)CC)OC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-isobutylbacteriochlorophyll c",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-isobutylbacteriochlorophyll c",
            "MetaCyc: CPD-18865"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H65MgN4O4",
        "id": "cpd31978",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.415,
        "name": "12-ethyl-8-isobutylbacteriochlorophyll c",
        "notes": [
            "GC"
        ],
        "pka": "1:25:16.40;1:57:14.84",
        "pkb": "1:57:-2.86;1:58:-7.75;1:59:-6.95",
        "smiles": "CCc1c2c3n4c1C=c1c(CC(C)C)c(C)c5[nH]1~[Mg]41n4c(c([C@@H](C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cob(III)alamin",
        "abstract_compound": null,
        "aliases": [
            "Name: cob(III)alamin; cobalamin(III)",
            "MetaCyc: CPD-17105"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H88CoN13O14P",
        "id": "cpd31979",
        "inchikey": "NSLAUEAQDBERRV-DSRCUDDDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1329.36,
        "name": "cob(III)alamin",
        "notes": [
            "GC"
        ],
        "pka": "1:63:16.22;1:64:15.71;1:69:15.18;1:76:14.47;1:84:12.58;1:86:1.82",
        "pkb": "1:76:-2.98;1:80:-1.17;1:83:-0.55;1:84:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-2]753[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(3R)-6-(5,6-dihydropyridin-2-yl)-7-hydroxy-8-[(2E)-1-hydroxybut-2-en-1-yl]-2-oxo-1,5-oxathiocan-3-yl]acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[(3R)-6-(5,6-dihydropyridin-2-yl)-7-hydroxy-8-[(2E)-1-hydroxybut-2-en-1-yl]-2-oxo-1,5-oxathiocan-3-yl]acetamide",
            "MetaCyc: CPD-19923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.7,
        "deltagerr": 2.13,
        "formula": "C17H24N2O5S",
        "id": "cpd31980",
        "inchikey": "GEYMJOTVBFUPPZ-IFDKKLSGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.447,
        "name": "N-[(3R)-6-(5,6-dihydropyridin-2-yl)-7-hydroxy-8-[(2E)-1-hydroxybut-2-en-1-yl]-2-oxo-1,5-oxathiocan-3-yl]acetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.49;1:19:12.24;1:21:14.00;1:22:13.27",
        "pkb": "1:18:6.57;1:20:-1.94;1:21:-3.36;1:22:-3.50;1:23:-7.57",
        "smiles": "C/C=C/C(O)C1OC(=O)[C@@H](NC(C)=O)CSC(C2=NCCC=C2)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-glucosyl-esculetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-glucosyl-esculetin",
            "MetaCyc: CPD-14454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -263.41,
        "deltagerr": 2.32,
        "formula": "C15H16O9",
        "id": "cpd31981",
        "inchikey": "YZHPIOLSLRFTIM-TVKJYDDYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.286,
        "name": "4-O-beta-D-glucosyl-esculetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.03;1:17:7.54;1:19:13.20;1:20:14.42;1:21:12.20",
        "pkb": "1:16:-2.98;1:17:-7.25;1:18:-7.37;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:23:-5.19;1:24:-4.30",
        "smiles": "O=c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoyl-CoA; (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA",
            "MetaCyc: CPD-18490"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 18.31,
        "deltagerr": 3.53,
        "formula": "C45H68N7O17P3S",
        "id": "cpd31982",
        "inchikey": "AVRCOFDAWHWKMB-MNTHWFIHSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1104.05,
        "name": "(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:55:12.61;1:58:0.92;1:60:5.94;1:61:0.83;1:63:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:55:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,11Z,17Z)-14R-hydroxy-icosa-11,17-trienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,11Z,17Z)-14R-hydroxy-icosa-11,17-trienoyl-CoA",
            "MetaCyc: CPD-17403"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -102.7,
        "deltagerr": 2.95,
        "formula": "C41H64N7O18P3S",
        "id": "cpd31983",
        "inchikey": "GCCBKKQIEMQVGW-PKAYEDJNSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1067.974,
        "name": "(2E,11Z,17Z)-14R-hydroxy-icosa-11,17-trienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CC/C=C\\CC[C@@H](O)C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1Z,5Z,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1Z,5Z,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene; (R)-cembrene A",
            "MetaCyc: CPD-16930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd31984",
        "inchikey": "VWSPQDDPRITBAM-AYNYGZKMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "(1Z,5Z,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1C/C=C(\\C)CC/C=C(/C)CC/C=C(/C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-2,4-dihydroxypent-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2,4-dihydroxypent-2-enoate",
            "MetaCyc: CPD-14442"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.11,
        "deltagerr": 0.24,
        "formula": "C5H7O4",
        "id": "cpd31985",
        "inchikey": "WGHYUNJQQDIHSV-RQOWECAXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.108,
        "name": "(2Z)-2,4-dihydroxypent-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.50;1:7:11.59;1:9:3.49",
        "pkb": "1:6:-2.74;1:7:-6.23",
        "smiles": "CC(O)/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamide; Thiolutin; acetopyrrothine; thiolutin",
            "MetaCyc: CPD-17934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.17,
        "deltagerr": 2.63,
        "formula": "C8H8N2O2S2",
        "id": "cpd31986",
        "inchikey": "MHMRAFONCSQAIA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.283,
        "name": "N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.50",
        "pkb": "1:12:-4.62",
        "smiles": "CC(=O)Nc1c2sscc-2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-adenosylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(benzimidazolyl)]-Cobeta-adenosylcobamide; benzimidazolyl cobamide",
            "MetaCyc: CPD-20845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H96CoN18O17P",
        "id": "cpd31987",
        "inchikey": "BNJLEYHNZUNFLM-MFEWHAKXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1551.542,
        "name": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-adenosylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:74:14.70;1:82:12.23;1:84:1.81;1:104:13.95;1:105:12.82",
        "pkb": "1:74:-2.98;1:82:-3.87;1:100:3.94;1:101:-7.46;1:102:-1.05;1:104:-3.63;1:105:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9ccccc96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre-pseudomonine",
        "abstract_compound": null,
        "aliases": [
            "Name: pre-pseudomonine",
            "MetaCyc: CPD-21000"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -47.21,
        "deltagerr": 2.54,
        "formula": "C16H19N4O4",
        "id": "cpd31988",
        "inchikey": "VUWQVSPTFMKLPM-YGRLFVJLSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.343,
        "name": "pre-pseudomonine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:18.27;1:18:12.96;1:21:10.37;1:23:8.17",
        "pkb": "1:17:6.73;1:19:0.11;1:21:-4.20;1:23:-5.79",
        "smiles": "C[C@H]1OC(c2ccccc2O)=N[C@@H]1C(=O)N(O)CCc1c[nH+]c[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aglucovancomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: aglucovancomycin B; balhimycin aglycon; vancomycin aglycone",
            "MetaCyc: CPD-15745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H52Cl2N8O17",
        "id": "cpd31989",
        "inchikey": "JHIKFOISFAQTJQ-GQVTWRLKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1143.943,
        "name": "aglucovancomycin B",
        "notes": [
            "GC"
        ],
        "pka": "1:60:10.25;1:61:10.91;1:64:9.62;1:65:8.39;1:66:13.83;1:70:7.39;1:77:3.08",
        "pkb": "1:57:8.93;1:64:-5.68;1:65:-6.08;1:66:-5.80;1:70:-6.69",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-[18-hydroxyoeoyl]-2-[18-hydroxy-lioleoyl]-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[18-hydroxyoeoyl]-2-[18-hydroxy-lioleoyl]-sn-glycerol 3-phosphate",
            "MetaCyc: CPD-17373"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 320.44,
        "deltagerr": 3.1,
        "formula": "C39H69O10P",
        "id": "cpd31990",
        "inchikey": "ZXBGEIHFXPHRJY-NKFDZXFUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 728.942,
        "name": "1-[18-hydroxyoeoyl]-2-[18-hydroxy-lioleoyl]-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:16.84;1:41:16.84;1:44:1.32;1:46:6.34",
        "pkb": "1:40:-1.69;1:41:-2.29;1:42:-6.74;1:43:-7.35",
        "smiles": "O=C(CCCCCCC/C=C\\CCCCCCCCO)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-carboxy-docosanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-carboxy-docosanoyl-CoA; C22:0-DCA-CoA; docosanedioic acid-CoA; docosanedioyl coenzyme A; docosanedioyl-CoA",
            "MetaCyc: CPD-14775"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -129.86,
        "deltagerr": 2.79,
        "formula": "C43H71N7O19P3S",
        "id": "cpd31991",
        "inchikey": "YFVKVAPATGWZOF-RMCJPFTISA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1115.051,
        "name": "22-carboxy-docosanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:5.18;1:58:0.92;1:60:5.98;1:61:0.83;1:63:3.26",
        "pkb": "1:47:4.63;1:48:-7.46;1:49:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ebastine",
        "abstract_compound": null,
        "aliases": [
            "Name: ebastine",
            "MetaCyc: CPD-20528"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 456.94,
        "deltagerr": 3.26,
        "formula": "C32H40NO2",
        "id": "cpd31992",
        "inchikey": "MJJALKDDGIKVBE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.666,
        "name": "ebastine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.64",
        "pkb": "1:33:8.43;1:34:-7.59;1:35:-4.85",
        "smiles": "CC(C)(C)c1ccc(C(=O)CCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-erythrulose 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-erythrulose 4-phosphate; L-glycero-tetrulose 4-phosphate",
            "MetaCyc: CPD-19134"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -278.47,
        "deltagerr": 0.24,
        "formula": "C4H7O7P",
        "id": "cpd31993",
        "inchikey": "WUVPHPUDYOVMOE-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.069,
        "name": "L-erythrulose 4-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:13.91;1:7:12.56;1:8:1.38;1:10:6.41",
        "pkb": "1:5:-3.33;1:6:-8.53;1:7:-3.88",
        "smiles": "O=C(CO)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methotrexate penta-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: methotrexate penta-L-glutamate",
            "MetaCyc: CPD-21141"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -469.74,
        "deltagerr": 5.01,
        "formula": "C40H44N12O17",
        "id": "cpd31994",
        "inchikey": "SZLWAWGNNSPTLK-KEOOTSPTSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 964.858,
        "name": "methotrexate penta-L-glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:47:13.84;1:57:4.50;1:60:3.13;1:62:3.73;1:64:4.05;1:66:3.44;1:68:2.73",
        "pkb": "1:50:1.63",
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-fructopyranose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-fructopyranose 1-phosphate",
            "MetaCyc: CPD-16155"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.18,
        "deltagerr": 0.45,
        "formula": "C6H11O9P",
        "id": "cpd31995",
        "inchikey": "HXRNACQBNUPKDX-ARQDHWQXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "beta-D-fructopyranose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.63;1:8:14.92;1:9:12.65;1:10:10.30;1:11:1.16;1:13:6.19",
        "pkb": "1:7:-3.53;1:8:-3.68;1:9:-4.03;1:10:-4.88;1:14:-4.38",
        "smiles": "O=P([O-])([O-])OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butanoylsulfenate",
        "abstract_compound": null,
        "aliases": [
            "Name: butanoylsulfenate",
            "MetaCyc: CPD-17442"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.61,
        "deltagerr": 3.43,
        "formula": "C4H10OS",
        "id": "cpd31996",
        "inchikey": "YAUVYHWOZLWWGU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.182,
        "name": "butanoylsulfenate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:13.97",
        "pkb": "1:5:-3.25",
        "smiles": "CCCCSO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "geranyl beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: geranyl beta-D-glucopyranoside; geranyl beta-D-glucoside",
            "MetaCyc: CPD-18262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.44,
        "deltagerr": 1.25,
        "formula": "C16H28O6",
        "id": "cpd31997",
        "inchikey": "RMMXLHZEVYNSJO-QYSJADTOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.394,
        "name": "geranyl beta-D-glucopyranoside",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:17:15.03;1:18:13.20;1:19:14.42;1:20:12.21",
        "pkb": "1:17:-2.98;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:21:-4.08;1:22:-4.94",
        "smiles": "CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prebassianin A",
        "abstract_compound": null,
        "aliases": [
            "Name: prebassianin A",
            "MetaCyc: CPD-17132"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 224.36,
        "deltagerr": 2.07,
        "formula": "C23H26NO4",
        "id": "cpd31998",
        "inchikey": "HXKIGJBVAYEOHS-ZDNNFFFZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.463,
        "name": "prebassianin A",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:19:15.63;1:24:13.09;1:25:9.50;1:27:3.87",
        "pkb": "1:25:-5.96;1:27:-6.88;1:28:-1.53",
        "smiles": "CCC(C)/C=C(C)/C=C/C=C/C(=O)C1=C([O-])C(Cc2ccc(O)cc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meso-lanthionine",
        "abstract_compound": null,
        "aliases": [
            "Name: meso-lanthionine",
            "MetaCyc: CPD0-2538"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd31999",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "meso-lanthionine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5E)-3-imino-4-sulfanyl-5-(sulfanylmethylidene)pyrrolidin-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (5E)-3-imino-4-sulfanyl-5-(sulfanylmethylidene)pyrrolidin-2-one",
            "MetaCyc: CPD-18201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.41,
        "deltagerr": 4.81,
        "formula": "C5H6N2OS2",
        "id": "cpd32000",
        "inchikey": "NPIQAWSIYDPIFA-LLCPMXLLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.235,
        "name": "(5E)-3-imino-4-sulfanyl-5-(sulfanylmethylidene)pyrrolidin-2-one",
        "notes": [
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        ],
        "pka": "1:7:13.08;1:9:7.21;1:10:9.24",
        "pkb": "1:6:4.31",
        "smiles": "N=C1C(=O)N/C(=C/S)C1S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methylheptanoate",
            "MetaCyc: CPD-20063"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 71.41,
        "deltagerr": 0.54,
        "formula": "C8H15O2",
        "id": "cpd32001",
        "inchikey": "OEOIWYCWCDBOPA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.205,
        "name": "6-methylheptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.19",
        "pkb": "",
        "smiles": "CC(C)CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-trans-3-oxo-tridecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-trans-3-oxo-tridecenoyl-CoA; 6E-3-oxo-tridecenoyl-CoA",
            "MetaCyc: CPD-15676"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -259.65,
        "deltagerr": 2.4,
        "formula": "C34H52N7O18P3S",
        "id": "cpd32002",
        "inchikey": "FDXHXLPCLXEYSU-HMXWSVNBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.802,
        "name": "6-trans-3-oxo-tridecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:10.98;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06",
        "smiles": "CCCCCC/C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "shinorine",
        "abstract_compound": null,
        "aliases": [
            "Name: shinorine",
            "MetaCyc: CPD-18778"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -217.27,
        "deltagerr": 4.09,
        "formula": "C13H18N2O8",
        "id": "cpd32003",
        "inchikey": "WXEQFJUHQIGKNG-MZNRBSSJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.294,
        "name": "shinorine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.63;1:16:14.76;1:17:15.43;1:19:4.26;1:21:2.90;1:22:13.63",
        "pkb": "1:15:3.70;1:16:-2.98;1:17:-3.08;1:22:-3.34",
        "smiles": "COC1=C(NCC(=O)[O-])C[C@@](O)(CO)C/C1=N\\[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4Z,6E)-5-formyl-2-hydroxy-8-oxoocta-2,4,6-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z,6E)-5-formyl-2-hydroxy-8-oxoocta-2,4,6-trienoate; (2E,4Z,6E)-5-formyl-2-hydroxy-8-oxoocta-2,4,6-trienoic acid",
            "MetaCyc: CPD-18131"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.12,
        "deltagerr": 1.02,
        "formula": "C9H7O5",
        "id": "cpd32004",
        "inchikey": "IGPCHXWXWBHSFS-WTTCWNDYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.151,
        "name": "(2E,4Z,6E)-5-formyl-2-hydroxy-8-oxoocta-2,4,6-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:11.57;1:14:3.28",
        "pkb": "1:10:-4.89;1:11:-7.92;1:12:-6.15",
        "smiles": "O=C/C=C/C(C=O)=C/C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-nitrobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-nitrobenzoate",
            "MetaCyc: CPD-19230"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4NO4",
        "id": "cpd32005",
        "inchikey": "AFPHTEQTJZKQAQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.113,
        "name": "3-nitrobenzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:3.48",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylxanthosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylxanthosine",
            "MetaCyc: CPD-19520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.6,
        "deltagerr": 2.4,
        "formula": "C11H14N4O6",
        "id": "cpd32006",
        "inchikey": "GYVBAVMQKDJAFI-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.255,
        "name": "3-methylxanthosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.99;1:16:14.78;1:17:13.89;1:18:12.46",
        "pkb": "1:12:1.03;1:16:-2.98;1:17:-3.67;1:18:-3.85;1:21:-4.68",
        "smiles": "Cn1c(=O)[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(2'-methylsulfanyl)pentyl]maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(2'-methylsulfanyl)pentyl]maleate; 2-[(2'-methylthio)pentyl]maleate",
            "MetaCyc: CPD-19479"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 9.32,
        "deltagerr": 1.18,
        "formula": "C10H14O4S",
        "id": "cpd32007",
        "inchikey": "FHIODBUYVWQUDO-FPLPWBNLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.278,
        "name": "2-[(2'-methylsulfanyl)pentyl]maleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.64;1:13:5.98",
        "pkb": "",
        "smiles": "CSCCCCC/C(=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl-CoA; (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; trans-adre-2-enoyl-CoA",
            "MetaCyc: CPD-17368"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -24.01,
        "deltagerr": 3.43,
        "formula": "C43H64N7O17P3S",
        "id": "cpd32008",
        "inchikey": "XSIBQUOFLNIVEK-XPBIURITSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1075.997,
        "name": "(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.61;1:56:0.92;1:58:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:53:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-2(1H)-pyridinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-2(1H)-pyridinone; pretenellin B",
            "MetaCyc: CPD-17123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.75,
        "deltagerr": 2.0,
        "formula": "C21H23NO4",
        "id": "cpd32009",
        "inchikey": "RUYOCRHCIKMVOH-QDPFKYGGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.409,
        "name": "3-[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]-4-hydroxy-5-(4-hydroxyphenyl)-2(1H)-pyridinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:10.73;1:23:8.90;1:25:9.61",
        "pkb": "1:23:-5.98;1:25:-4.53;1:26:-4.93",
        "smiles": "CCC(C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(hydroxylamino)benzoylacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxylamino)benzoylacetate; 3-[2-(hydroxyamino)phenyl]-3-oxopropanoate",
            "MetaCyc: CPD-19118"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.81,
        "deltagerr": 1.05,
        "formula": "C9H8NO4",
        "id": "cpd32010",
        "inchikey": "UIBMKCRZKGGRIZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.166,
        "name": "2-(hydroxylamino)benzoylacetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:16.40;1:10:12.52;1:13:2.83;1:14:14.86",
        "pkb": "1:10:4.30;1:11:-9.15;1:14:-2.85",
        "smiles": "O=C([O-])CC(=O)c1ccccc1NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-thiodipropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-thiodipropanoate; 3,3'-thiodipropionate; 3,3'-thiodipropionic acid",
            "MetaCyc: CPD-16587"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -73.84,
        "deltagerr": 1.03,
        "formula": "C6H8O4S",
        "id": "cpd32011",
        "inchikey": "ODJQKYXPKWQWNK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.187,
        "name": "3,3'-thiodipropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.86;1:10:4.61",
        "pkb": "",
        "smiles": "O=C([O-])CCSCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-alpha-hydroxy-3 oxochol-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-alpha-hydroxy-3 oxochol-4-enoate; 3-dehydro-delta4-deoxycholate; 3-dehydro-deoxychol-4-enoate",
            "MetaCyc: CPD-20995"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -101.76,
        "deltagerr": 6.82,
        "formula": "C24H35O4",
        "id": "cpd32012",
        "inchikey": "BGHDKUPKUZDVRW-QUPGBHKMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.538,
        "name": "12-alpha-hydroxy-3 oxochol-4-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:18.52;1:28:4.65",
        "pkb": "1:25:-4.82;1:26:-0.37",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-methyl-GTP",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-methyl-GTP; m7GTP",
            "MetaCyc: CPD0-2552"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -718.62,
        "deltagerr": 2.66,
        "formula": "C11H16N5O14P3",
        "id": "cpd32013",
        "inchikey": "DKVRNHPCAOHRSI-KQYNXXCUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.186,
        "name": "7-methyl-GTP",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.78;1:17:13.98;1:18:12.45;1:20:7.40;1:21:2.53;1:23:3.30;1:25:1.00",
        "pkb": "1:13:0.22;1:17:-3.67;1:18:-3.85",
        "smiles": "C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acinetoferrin",
        "abstract_compound": null,
        "aliases": [
            "Name: acinetoferrin",
            "MetaCyc: CPD-21021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -234.76,
        "deltagerr": 3.49,
        "formula": "C28H47N4O9",
        "id": "cpd32014",
        "inchikey": "ZYPXWYPUWAXTQR-JOBJLJCHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.701,
        "name": "acinetoferrin",
        "notes": [
            "GC"
        ],
        "pka": "1:29:15.35;1:30:15.88;1:38:3.55;1:39:13.42;1:40:8.51;1:41:9.11",
        "pkb": "1:33:-1.89;1:34:-2.52;1:39:-4.15;1:40:-5.51;1:41:-5.51",
        "smiles": "CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/CCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z)-2-oxo-hex-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z)-2-oxo-hex-4-enoate; cis-2-oxohex-4-enoate",
            "MetaCyc: CPD-19469"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.59,
        "deltagerr": 0.46,
        "formula": "C6H7O3",
        "id": "cpd32015",
        "inchikey": "SKGFXOFUJGUPDM-ARJAWSKDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.119,
        "name": "(4Z)-2-oxo-hex-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.29",
        "pkb": "1:7:-9.78",
        "smiles": "CC/C=C\\C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cholesterol 20,22 epoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: cholesterol 20,22 epoxide",
            "MetaCyc: CPD-14671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.32,
        "deltagerr": 7.15,
        "formula": "C27H44O2",
        "id": "cpd32016",
        "inchikey": "GXXSUWZCDVJLJJ-SDRJTJMFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.643,
        "name": "cholesterol 20,22 epoxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:18.20",
        "pkb": "1:28:-1.40;1:29:-4.23",
        "smiles": "CC(C)CCC1O[C@]1(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O,3-dimethylflaviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O,3-dimethylflaviolin; 2-O-methyl-3-methylflaviolin; 5,7-dihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione",
            "MetaCyc: CPD-16658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.31,
        "deltagerr": 2.86,
        "formula": "C12H10O5",
        "id": "cpd32017",
        "inchikey": "MMVQTVRCJUHCSV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.208,
        "name": "2-O,3-dimethylflaviolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:7.29;1:14:8.90",
        "pkb": "1:13:-6.67;1:14:-5.36;1:15:-8.14;1:17:-4.95",
        "smiles": "COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-7,10-diketo-pre-bikaverin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-7,10-diketo-pre-bikaverin; 6-hydroxy-norbikaverin; nor-norbikaverin",
            "MetaCyc: CPD-18211"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -190.01,
        "deltagerr": 4.73,
        "formula": "C18H8O8",
        "id": "cpd32018",
        "inchikey": "IOUBXOBOOBQUHW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.256,
        "name": "6-hydroxy-7,10-diketo-pre-bikaverin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.02;1:21:4.19;1:24:9.44;1:25:7.77",
        "pkb": "1:19:-7.39;1:20:-7.52;1:21:-5.89;1:22:-9.69;1:23:-8.19;1:24:-5.98;1:25:-5.99;1:26:-3.82",
        "smiles": "Cc1cc([O-])cc2oc3c(O)c4c(c(O)c3c(=O)c12)C(=O)C=C([O-])C4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N',N'',N'''-tetraacetyl chitotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N',N'',N'''-tetraacetyl chitotetraose; chitotetraose; tetra-N-acetyl chitotetraose",
            "MetaCyc: CPD-19298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -144.28,
        "deltagerr": 2.51,
        "formula": "C32H54N4O21",
        "id": "cpd32019",
        "inchikey": "PFZKWTWCVGDJQC-VNVOTFTJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 830.793,
        "name": "N,N',N'',N'''-tetraacetyl chitotetraose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:12.47;1:34:12.16;1:35:13.88;1:36:11.82;1:45:12.83;1:48:13.14;1:49:13.46;1:50:11.34",
        "pkb": "1:45:-3.63;1:48:-3.52;1:49:-3.52;1:50:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Man2-GlcNAc-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Man2-GlcNAc-PP-undecaprenol; alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-20068"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -626.37,
        "deltagerr": 7.26,
        "formula": "C75H123NO22P2",
        "id": "cpd32020",
        "inchikey": "WEOMLABQFSVBKP-PARKMBRWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1452.738,
        "name": "Man2-GlcNAc-PP-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:76:11.73;1:81:14.75;1:83:13.53;1:84:13.04;1:85:12.58;1:86:12.18;1:88:3.17;1:89:1.73",
        "pkb": "1:81:-3.65;1:83:-3.66;1:84:-3.68;1:85:-3.95;1:86:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Elenolic_acid",
        "abstract_compound": null,
        "aliases": [
            "Name: Elenolic_acid; elenolate; elenolic acid",
            "MetaCyc: CPD-17785"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.33,
        "deltagerr": 1.18,
        "formula": "C11H13O6",
        "id": "cpd32021",
        "inchikey": "MQFAJBBHEYTHKF-BIIVOSGPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.22,
        "name": "Elenolic_acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.50;1:13:4.05",
        "pkb": "1:12:-6.90;1:15:-7.52;1:17:-4.79",
        "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18,19-dehydro-9-methoxy-camptothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: 18,19-dehydro-9-methoxy-camptothecin",
            "MetaCyc: CPD-21273"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.88,
        "deltagerr": 5.08,
        "formula": "C21H16N2O5",
        "id": "cpd32022",
        "inchikey": "XVXFFULWTYSDDG-NRFANRHFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.368,
        "name": "18,19-dehydro-9-methoxy-camptothecin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.88;1:26:11.33",
        "pkb": "1:22:3.68;1:24:-5.08;1:25:-7.80;1:26:-4.40;1:27:-6.49",
        "smiles": "C=C[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-delta1-pyrroline-5-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-delta1-pyrroline-5-carboxylic acid; 3-methyl-pyrroline-5-carboxylate; 3-methyl-pyrroline-5-carboxylic acid",
            "MetaCyc: CPD-17725"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.19,
        "deltagerr": 1.25,
        "formula": "C6H8NO2",
        "id": "cpd32023",
        "inchikey": "GSYWFASSLUGNSS-UHNVWZDZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 126.135,
        "name": "3-methyl-delta1-pyrroline-5-carboxylic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.59",
        "pkb": "1:7:4.51",
        "smiles": "C[C@H]1C=N[C@H](C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-hydroxy-octadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxy-octadecanoyl-CoA; 18-hydroxystearoyl-CoA; omega-hydroxy-octadecanoyl-coenzyme A; omega-hydroxystearoyl-CoA",
            "MetaCyc: CPD-17641"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -141.11,
        "deltagerr": 2.55,
        "formula": "C39H66N7O18P3S",
        "id": "cpd32024",
        "inchikey": "WMNWNRKMANJLHY-LFZQUHGESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1045.968,
        "name": "18-hydroxy-octadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isovitexin 7-O-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isovitexin 7-O-galactoside",
            "MetaCyc: CPD-18158"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -432.58,
        "deltagerr": 4.41,
        "formula": "C27H29O15",
        "id": "cpd32025",
        "inchikey": "HGUVPEBGCAVWID-MKTWGIEUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.525,
        "name": "isovitexin 7-O-galactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:8.73;1:32:13.63;1:33:13.13;1:34:6.87;1:35:15.09;1:36:14.51;1:37:12.61;1:38:12.05",
        "pkb": "1:30:-6.39;1:32:-3.64;1:33:-3.65;1:34:-6.53;1:35:-3.65;1:36:-3.68;1:37:-3.70;1:38:-3.95",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-Ile",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Ile; L-isoleucyl-L-isoleucine",
            "MetaCyc: CPD-20357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.62,
        "deltagerr": 0.95,
        "formula": "C12H24N2O3",
        "id": "cpd32026",
        "inchikey": "BCVIOZZGJNOEQS-XKNYDFJKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.333,
        "name": "Ile-Ile",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.95;1:16:4.11",
        "pkb": "1:13:8.51;1:15:-3.26",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anthraquinone-2-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: anthraquinone-2-sulfonate",
            "MetaCyc: CPD0-2587"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32027",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "anthraquinone-2-sulfonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate; Oleocanthal; oleocanthal",
            "MetaCyc: CPD-17783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.27,
        "deltagerr": 1.29,
        "formula": "C17H20O5",
        "id": "cpd32028",
        "inchikey": "VPOVFCBNUOUZGG-VAKDEWRISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.342,
        "name": "2-(4-hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.85;1:20:9.50",
        "pkb": "1:18:-6.81;1:19:-4.41;1:20:-5.96;1:21:-7.41",
        "smiles": "C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-epoxy-17R-hydroxy-6E,8E,10Z,13Z,15E19Z-docosahexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-epoxy-17R-hydroxy-6E,8E,10Z,13Z,15E19Z-docosahexaenoate; 4,5-epoxy-17R-hydroxy-6E,8E,10Z,13Z,15E19Z-docosahexaenoic acid; 4,5-epoxy-17R-hydroxy-docosahexaenoate",
            "MetaCyc: CPD66-73"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 277.18,
        "deltagerr": 2.48,
        "formula": "C22H29O4",
        "id": "cpd32029",
        "inchikey": "JQSJFHDWAHTRSL-NMDACHMWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.469,
        "name": "4,5-epoxy-17R-hydroxy-6E,8E,10Z,13Z,15E19Z-docosahexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:4.46",
        "pkb": "1:23:-1.61;1:26:-4.23",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C/C=C\\C/C=C\\C=C\\C=C\\C1OC1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4,5-trihydroxy-5-hydroxymethyl-cyclohex-1-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4,5-trihydroxy-5-hydroxymethyl-cyclohex-1-en-3-one; desmethyl gadusol",
            "MetaCyc: CPD-18785"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -128.46,
        "deltagerr": 1.77,
        "formula": "C7H9O6",
        "id": "cpd32030",
        "inchikey": "LPGZCSYNTZEOIL-NKWVEPMBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.152,
        "name": "1,4,5-trihydroxy-5-hydroxymethyl-cyclohex-1-en-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.46;1:10:13.63;1:11:2.57;1:12:14.52;1:13:12.67",
        "pkb": "1:8:-3.12;1:9:-8.52;1:10:-4.46;1:11:-8.23;1:12:-3.86;1:13:-3.79",
        "smiles": "O=C1C[C@@](O)(CO)[C@@H](O)C([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fischerindole L",
        "abstract_compound": null,
        "aliases": [
            "Name: fischerindole L",
            "MetaCyc: CPD-20796"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24ClN2",
        "id": "cpd32031",
        "inchikey": "KVFJCSBVTGCPBF-NFUAGSSKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.879,
        "name": "fischerindole L",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.42;1:19:17.65;1:24:15.71",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H]2c3c([nH]c4ccccc34)C(C)(C)[C@H]2C[C@@H](Cl)[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylbenzimidazolyl methylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylbenzimidazolyl methylcobamide; Coalpha-[alpha-(5-methylbenzimidazolyl)]-Cobeta-methylcobamide",
            "MetaCyc: CPD-20880"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H89CoN13O14P",
        "id": "cpd32032",
        "inchikey": "LEPYKHPIGILXMS-CEHJMQLYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1330.367,
        "name": "5-methylbenzimidazolyl methylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:62:16.04;1:68:15.31;1:75:14.50;1:83:12.58;1:85:1.82",
        "pkb": "1:75:-2.98;1:79:-0.94;1:81:-1.43;1:82:-0.44;1:83:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)ccc96)[Co-3]753(C)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isovitexin 2''-O-arabinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isovitexin 2''-O-arabinoside",
            "MetaCyc: CPD-18156"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -394.36,
        "deltagerr": 4.28,
        "formula": "C26H27O14",
        "id": "cpd32033",
        "inchikey": "AGWLCWWJARYSTD-MCTXPTQWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.491,
        "name": "isovitexin 2''-O-arabinoside",
        "notes": [
            "GC"
        ],
        "pka": "1:28:8.77;1:30:7.71;1:31:14.55;1:32:13.10;1:33:6.14;1:34:13.97;1:35:12.54;1:36:11.30",
        "pkb": "1:28:-6.39;1:30:-7.79;1:31:-3.64;1:32:-3.68;1:33:-6.48;1:34:-3.65;1:35:-3.94;1:36:-4.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3CO[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(12aR,17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (12aR,17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione; asperlicin E",
            "MetaCyc: CPD-17023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.32,
        "deltagerr": 5.89,
        "formula": "C25H18N4O3",
        "id": "cpd32034",
        "inchikey": "HYHLSEUXMRFVND-WXRCJJMSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.442,
        "name": "(12aR,17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:27:13.25;1:32:13.03",
        "pkb": "1:26:0.02;1:27:0.82;1:31:-3.04;1:32:-3.66",
        "smiles": "O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@]3(O)c4ccccc4NC3N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-14-methyl-2-{[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-14-methyl-2-{[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione; 2',3',4'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone",
            "MetaCyc: CPD-14634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H50O9",
        "id": "cpd32035",
        "inchikey": "KSCLXDPNSMLYPU-YDZPRSSASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 590.753,
        "name": "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-14-methyl-2-{[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:14.77",
        "pkb": "1:34:-2.90;1:36:-5.03;1:37:-3.53;1:38:-3.96;1:39:-4.30;1:40:-4.63;1:42:-5.54",
        "smiles": "CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,9Z)-hexadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,9Z)-hexadecenoyl-CoA; 16:2-delta2,delta9-CoA; 2-trans,9-cis-hexadecenoyl-CoA",
            "MetaCyc: CPD-19162"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.99,
        "deltagerr": 2.66,
        "formula": "C37H58N7O17P3S",
        "id": "cpd32036",
        "inchikey": "BEQWCBBSKHMRCA-HENMZMGOSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 997.883,
        "name": "(2E,9Z)-hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCCCCC/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA; (11Z,14Z)-3-oxoicosadienoyl-CoA",
            "MetaCyc: CPD-17346"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -112.53,
        "deltagerr": 2.89,
        "formula": "C41H64N7O18P3S",
        "id": "cpd32037",
        "inchikey": "PUWDUOCPCWFEFG-YGYQDCEASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1067.974,
        "name": "(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:10.12;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R)-2-[(2-aminophenyl)amino]-3-carboxy-3-hydroxypropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-2-[(2-aminophenyl)amino]-3-carboxy-3-hydroxypropanoate",
            "MetaCyc: CPD-18537"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -55.47,
        "deltagerr": 1.09,
        "formula": "C10H10N2O5",
        "id": "cpd32038",
        "inchikey": "OQWVUTOBHZSTIG-JGVFFNPUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.199,
        "name": "(2S,3R)-2-[(2-aminophenyl)amino]-3-carboxy-3-hydroxypropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.47;1:12:12.72;1:13:13.70;1:14:5.49;1:16:3.44",
        "pkb": "1:11:4.11;1:12:-0.50;1:13:-4.17",
        "smiles": "Nc1ccccc1N[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "M1",
        "abstract_compound": null,
        "aliases": [
            "Name: [3-(hydroxymethyl)-1-{[4-({1-[5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}oxy)phenyl]methyl}azetidin-3-yl]methanol",
            "MetaCyc: CPD-20319"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -44.55,
        "deltagerr": 3.11,
        "formula": "C25H29N4O6",
        "id": "cpd32039",
        "inchikey": "OTFLAJNTHVWZOG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.527,
        "name": "M1",
        "notes": [
            "GC"
        ],
        "pka": "1:30:14.66;1:31:15.36",
        "pkb": "1:26:-2.54;1:28:6.90;1:30:-2.82;1:31:-2.82;1:33:-5.03;1:34:-5.61;1:35:-4.52",
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CC(CO)(CO)C5)cc4)C3)o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-dihydroxy-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-dihydroxy-beta,beta-carotene",
            "MetaCyc: CPD-20421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.51,
        "deltagerr": 6.16,
        "formula": "C40H56O2",
        "id": "cpd32040",
        "inchikey": "NMQZISAUULLQSP-QQGJMDNJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.881,
        "name": "4,4-dihydroxy-beta,beta-carotene",
        "notes": [
            "GC"
        ],
        "pka": "1:41:11.41;1:42:13.33",
        "pkb": "1:41:-4.24;1:42:-4.24",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)(O)CCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3beta,14alpha)-3-hydroxy-14-methyl-13-vinylpodocarp-12-ene-2,11-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,14alpha)-3-hydroxy-14-methyl-13-vinylpodocarp-12-ene-2,11-dione",
            "MetaCyc: CPD-16673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.54,
        "deltagerr": 4.09,
        "formula": "C20H28O3",
        "id": "cpd32041",
        "inchikey": "DGUIKAVSMBLZCL-VYILDUDVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "(3beta,14alpha)-3-hydroxy-14-methyl-13-vinylpodocarp-12-ene-2,11-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.41;1:23:12.97",
        "pkb": "1:21:-4.69;1:22:-7.97;1:23:-3.68",
        "smiles": "C=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]32C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3,6,8-trimethylallantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3,6,8-trimethylallantoin",
            "MetaCyc: CPD-18729"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.19,
        "deltagerr": 2.62,
        "formula": "C7H12N4O3",
        "id": "cpd32042",
        "inchikey": "SUPBSHBVIKDGQN-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.197,
        "name": "(R)-3,6,8-trimethylallantoin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.21;1:8:14.78;1:9:10.58",
        "pkb": "1:13:-3.03;1:14:-9.49",
        "smiles": "CNC(=O)N(C)[C@H]1NC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ala-Ile",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanyl-L-isoleucine",
            "MetaCyc: CPD-20350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.61,
        "deltagerr": 0.77,
        "formula": "C9H18N2O3",
        "id": "cpd32043",
        "inchikey": "ZSOICJZJSRWNHX-ACZMJKKPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.253,
        "name": "Ala-Ile",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.82;1:13:3.96",
        "pkb": "1:10:8.39;1:12:-3.91",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "spongiadioxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: spongiadioxin A",
            "MetaCyc: CPD-20602"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.38,
        "deltagerr": 6.17,
        "formula": "C12H3Br4O3",
        "id": "cpd32044",
        "inchikey": "SSCRQJOLSHUSSG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.778,
        "name": "spongiadioxin A",
        "notes": [
            "GC"
        ],
        "pka": "1:17:6.97",
        "pkb": "1:17:-7.03;1:18:-3.54;1:19:-4.28",
        "smiles": "[O-]c1cc(Br)c(Br)c2c1Oc1cc(Br)cc(Br)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-carboxymethylaminomethyl-2-thiouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-carboxymethylaminomethyl-2-thiouridine; cmnm5s2U",
            "MetaCyc: CPD-19983"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H17N3O7S",
        "id": "cpd32045",
        "inchikey": "VKLFQTYNHLDMDP-PNHWDRBUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.342,
        "name": "5-carboxymethylaminomethyl-2-thiouridine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:7.78;1:16:14.80;1:18:1.38;1:19:13.97;1:20:12.63",
        "pkb": "1:13:9.11;1:16:-2.98;1:19:-3.66;1:20:-3.79;1:21:-3.11",
        "smiles": "O=C([O-])C[NH2+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxy 3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxy 3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside",
            "MetaCyc: CPD-14863"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -364.62,
        "deltagerr": 4.1,
        "formula": "C25H28O14",
        "id": "cpd32046",
        "inchikey": "HNOSSZATPSNVHD-RQQNTYHUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.488,
        "name": "2'-hydroxy 3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:15.03;1:27:8.52;1:28:13.20;1:29:7.66;1:31:14.42;1:32:12.20",
        "pkb": "1:26:-2.98;1:27:-5.48;1:28:-3.65;1:29:-5.59;1:31:-3.68;1:32:-3.95;1:33:-5.03;1:38:-4.28",
        "smiles": "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-oxophylloquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-oxophylloquinone",
            "MetaCyc: CPD-21319"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.55,
        "deltagerr": 2.26,
        "formula": "C31H44O3",
        "id": "cpd32047",
        "inchikey": "ZCFFRYOWPNINFW-LYBHJNIJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.687,
        "name": "omega-oxophylloquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:25:18.08",
        "pkb": "1:32:-6.81;1:33:-7.43;1:34:-9.16",
        "smiles": "CC1=C(C/C=C(\\C)CCCC(C)CCCC(C)CCCC(C)C=O)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside C-Mc",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside C-Mc; ginsenoside Mc",
            "MetaCyc: CPD-15454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -355.06,
        "deltagerr": 10.2,
        "formula": "C41H70O12",
        "id": "cpd32048",
        "inchikey": "CJFGBCWGOQRURQ-NMUMGEHWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 754.997,
        "name": "ginsenoside C-Mc",
        "notes": [
            "GC"
        ],
        "pka": "1:42:14.82;1:43:15.29;1:44:19.49;1:45:13.83;1:46:13.17;1:47:14.40;1:48:11.94;1:49:12.49",
        "pkb": "1:42:-2.98;1:43:-2.84;1:44:-0.84;1:45:-3.68;1:46:-3.65;1:47:-3.68;1:48:-3.95;1:49:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "azinomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: azinomycin B",
            "MetaCyc: CPD-16517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -215.26,
        "deltagerr": 5.16,
        "formula": "C31H33N3O11",
        "id": "cpd32049",
        "inchikey": "QIKVYJOCQXXRSJ-PKDLRSQSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.615,
        "name": "azinomycin B",
        "notes": [
            "GC"
        ],
        "pka": "1:27:11.64;1:32:14.44;1:33:16.12;1:35:8.32;1:38:13.40",
        "pkb": "1:35:-5.72;1:38:-3.49;1:39:-3.86;1:43:-4.47",
        "smiles": "COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)N/C(=C\\O)C(C)=O)=C2\\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "endophenazine B",
        "abstract_compound": null,
        "aliases": [
            "Name: endophenazine B",
            "MetaCyc: CPD-16651"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 158.84,
        "deltagerr": 2.3,
        "formula": "C19H17N2O3",
        "id": "cpd32050",
        "inchikey": "CIWWONHFDUMHHK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.355,
        "name": "endophenazine B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:4.72",
        "pkb": "1:20:1.66;1:21:-8.44",
        "smiles": "CC(C)=CCc1cc(=O)cc2n(C)c3cccc(C(=O)[O-])c3nc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-5'-N-hydroxy-3-(aminopropyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-5'-N-hydroxy-3-(aminopropyl)phosphonate",
            "MetaCyc: CPD-15967"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N4O11P2",
        "id": "cpd32051",
        "inchikey": "RFUUWOPHUGSHMU-QCNRFFRDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.258,
        "name": "CMP-5'-N-hydroxy-3-(aminopropyl)phosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.02;1:18:12.56;1:20:16.11;1:21:1.91;1:24:3.23",
        "pkb": "1:14:5.16;1:15:4.28;1:17:-3.66;1:18:-3.79;1:20:-2.31;1:26:-4.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CCCNO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,9E,14Z)-(8R,11R,12R)-8-hydroxy-11,12-epoxyicosa-5,9,14-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9E,14Z)-(8R,11R,12R)-8-hydroxy-11,12-epoxyicosa-5,9,14-trienoate",
            "MetaCyc: CPD-15856"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 237.83,
        "deltagerr": 1.85,
        "formula": "C20H31O4",
        "id": "cpd32052",
        "inchikey": "SGTUOBURCVMACZ-WHKAPZRYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.462,
        "name": "(5Z,9E,14Z)-(8R,11R,12R)-8-hydroxy-11,12-epoxyicosa-5,9,14-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:14.83;1:23:4.68",
        "pkb": "1:21:-2.87;1:24:-4.23",
        "smiles": "CCCCC/C=C\\C[C@H]1O[C@@H]1/C=C/[C@H](O)C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hydroxyrubrofusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-hydroxyrubrofusarin",
            "MetaCyc: CPD-18243"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -144.79,
        "deltagerr": 3.01,
        "formula": "C15H11O6",
        "id": "cpd32053",
        "inchikey": "YTTVXGLMQROXMJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.256,
        "name": "9-hydroxyrubrofusarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.28;1:18:11.22;1:19:6.74",
        "pkb": "1:16:-8.14;1:17:-6.22;1:18:-5.16;1:19:-6.84;1:20:-4.77;1:21:-5.48",
        "smiles": "COc1cc(O)c2c([O-])c3c(=O)cc(C)oc3cc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-hydroxy,19-oxo-andro-4-stene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-hydroxy,19-oxo-andro-4-stene-3,17-dione; 16alpha-hydroxy,19-oxo-androstenedione",
            "MetaCyc: CPD-15606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.02,
        "deltagerr": 6.82,
        "formula": "C19H24O4",
        "id": "cpd32054",
        "inchikey": "VRUPIXBFMFLHCS-ROSLGNJOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.396,
        "name": "16alpha-hydroxy,19-oxo-andro-4-stene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:18.11;1:22:13.38",
        "pkb": "1:20:-7.26;1:21:-5.30;1:22:-3.51;1:23:-8.15",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1C[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2,4-dihydroxy-6-methylbenzoyl)benzene-1,3,5-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2,4-dihydroxy-6-methylbenzoyl)benzene-1,3,5-triol",
            "MetaCyc: CPD-17791"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -111.34,
        "deltagerr": 3.83,
        "formula": "C14H11O6",
        "id": "cpd32055",
        "inchikey": "KKACYWFPFLWVTP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.245,
        "name": "2-(2,4-dihydroxy-6-methylbenzoyl)benzene-1,3,5-triol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:8.88;1:16:9.69;1:17:7.35;1:18:8.17;1:19:6.73",
        "pkb": "1:15:-6.64;1:16:-6.33;1:17:-6.93;1:18:-6.63;1:19:-6.63;1:20:-7.87",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)c1c([O-])cc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-hydroxyferruginol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxyferruginol",
            "MetaCyc: CPD-20241"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.07,
        "deltagerr": 3.77,
        "formula": "C20H30O2",
        "id": "cpd32056",
        "inchikey": "MUVSVZOWXAYLSD-YWZLYKJASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.456,
        "name": "11-hydroxyferruginol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.50;1:22:10.15",
        "pkb": "1:21:-6.00;1:22:-5.86",
        "smiles": "CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-dideoxy-D-ribo-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-dideoxy-D-ribo-hexose; aldehydo-L-digitoxose",
            "MetaCyc: CPD-17821"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.01,
        "deltagerr": 0.26,
        "formula": "C6H12O4",
        "id": "cpd32057",
        "inchikey": "JWFRNGYBHLBCMB-NGJCXOISSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "2,6-dideoxy-D-ribo-hexose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:17.00;1:8:15.58;1:9:14.66;1:10:13.13",
        "pkb": "1:7:-7.00;1:8:-3.05;1:9:-3.25;1:10:-3.57",
        "smiles": "C[C@@H](O)[C@@H](O)[C@@H](O)CC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-methyl-dAMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-dAMP; 1-methyldeoxyadenosine monophosphate; N1-methyl-2'deoxyadenosine 5'-monophosphate",
            "MetaCyc: CPD-20035"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -210.41,
        "deltagerr": 3.9,
        "formula": "C11H14N5O6P",
        "id": "cpd32058",
        "inchikey": "ZADFQQACHTYMIF-XLPZGREQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.235,
        "name": "1-methyl-dAMP",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.98;1:19:1.23;1:20:6.37",
        "pkb": "1:12:5.61;1:13:-2.15;1:14:-5.75;1:17:-3.24;1:22:-4.66",
        "smiles": "Cn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c1=N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C55 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C55 dolichol; dolichol-11",
            "MetaCyc: CPD-17845"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1123.12,
        "deltagerr": 6.04,
        "formula": "C55H92O",
        "id": "cpd32059",
        "inchikey": "BNAIICFZMLQZKW-LSTWDCEHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 769.331,
        "name": "C55 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:17.11",
        "pkb": "1:56:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-5,6-epoxy-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-5,6-epoxy-1,4-benzoquinone; desoxyphyllostine",
            "MetaCyc: CPD-16732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.61,
        "deltagerr": 2.31,
        "formula": "C7H6O3",
        "id": "cpd32060",
        "inchikey": "QMPGHDQKVHABLV-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.123,
        "name": "2-methyl-5,6-epoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.42;1:7:11.19",
        "pkb": "1:8:-7.31;1:10:-4.32",
        "smiles": "CC1=CC(=O)[C@H]2O[C@H]2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-hydroxyabieta-8,11,13-trien-7-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-hydroxyabieta-8,11,13-trien-7-one; sugiol",
            "MetaCyc: CPD-20267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.42,
        "deltagerr": 3.66,
        "formula": "C20H28O2",
        "id": "cpd32061",
        "inchikey": "IPEHJNRNYPOFII-AZUAARDMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.44,
        "name": "12-hydroxyabieta-8,11,13-trien-7-one",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.93;1:21:8.19",
        "pkb": "1:21:-6.69;1:22:-7.46",
        "smiles": "CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-chitobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-chitobiose; beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine",
            "MetaCyc: CPD-16163"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -54.75,
        "deltagerr": 0.91,
        "formula": "C12H26N2O9",
        "id": "cpd32062",
        "inchikey": "QLTSDROPCWIKKY-APUCNYFVSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.345,
        "name": "alpha-chitobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.07;1:16:14.58;1:17:12.82;1:18:14.13;1:19:13.48;1:20:11.72",
        "pkb": "1:13:8.67;1:14:7.98;1:15:-2.98;1:16:-2.98;1:17:-3.63;1:18:-3.51;1:19:-3.51;1:20:-4.22",
        "smiles": "[NH3+][C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H]([NH3+])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutaramate",
        "abstract_compound": null,
        "aliases": [
            "Name: glutaramate",
            "MetaCyc: CPD-16877"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.41,
        "deltagerr": 0.53,
        "formula": "C5H8NO3",
        "id": "cpd32063",
        "inchikey": "GTFMAONWNTUZEW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.123,
        "name": "glutaramate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.22;1:9:4.36",
        "pkb": "1:7:-1.54",
        "smiles": "NC(=O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nezukol",
        "abstract_compound": null,
        "aliases": [
            "Name: nezukol; pimar-15-en-8-ol",
            "MetaCyc: CPD-20251"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.77,
        "deltagerr": 6.64,
        "formula": "C20H34O",
        "id": "cpd32064",
        "inchikey": "IYDAPILQPCDHTO-HHUCQEJWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "nezukol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:0.05",
        "smiles": "C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(R-1-carboxyethyl)-S-methyl-S-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(R-1-carboxyethyl)-S-methyl-S-methionine; sulfonopine",
            "MetaCyc: CPD-15781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -135.9,
        "deltagerr": 2.3,
        "formula": "C9H17NO4S",
        "id": "cpd32065",
        "inchikey": "HCGHPTKRAXXOSA-MLWJPKLSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 235.298,
        "name": "N-(R-1-carboxyethyl)-S-methyl-S-methionine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.32;1:14:2.62",
        "pkb": "1:10:9.52",
        "smiles": "CC([NH2+][C@@H](CC[S+](C)C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylsalicyl-6-O-beta-D-xylopyranosyl-1,2-beta-D-diglucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: methylsalicyl-6-O-beta-D-xylopyranosyl-1,2-beta-D-diglucopyranoside; methylsalicyl-GXG; methylsalicylate 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside",
            "MetaCyc: CPD-19197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -194.6,
        "deltagerr": 1.55,
        "formula": "C25H36O17",
        "id": "cpd32066",
        "inchikey": "LXPWRTKQCKTQNJ-HJMUTKFXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.549,
        "name": "methylsalicyl-6-O-beta-D-xylopyranosyl-1,2-beta-D-diglucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:15.13;1:28:14.10;1:29:13.15;1:30:13.56;1:31:14.62;1:32:12.74;1:33:11.86;1:34:12.33",
        "pkb": "1:27:-3.53;1:28:-3.67;1:29:-3.65;1:30:-3.65;1:31:-3.68;1:32:-3.69;1:33:-3.95;1:34:-3.95",
        "smiles": "COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C105 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C105 dolichol phosphate; dolichol-21 phosphate",
            "MetaCyc: CPD-17828"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1954.78,
        "deltagerr": 11.91,
        "formula": "C105H171O4P",
        "id": "cpd32067",
        "inchikey": "SOVXJRFIVXWEMN-INRZVYOCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1528.477,
        "name": "C105 dolichol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:106:1.80;1:107:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O- beta -D-glucosyl-daphnetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O- beta -D-glucosyl-daphnetin",
            "MetaCyc: CPD-14431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -263.41,
        "deltagerr": 2.32,
        "formula": "C15H16O9",
        "id": "cpd32068",
        "inchikey": "ZVNAIDGAINTZFZ-VWKSAYTASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.286,
        "name": "4-O- beta -D-glucosyl-daphnetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.03;1:17:9.88;1:19:13.20;1:20:14.42;1:21:12.20",
        "pkb": "1:16:-2.98;1:17:-4.38;1:18:-7.38;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-5.19;1:23:-4.30",
        "smiles": "O=c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylpent-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylpent-2-enoyl-CoA; isocaprenoyl-CoA",
            "MetaCyc: CPD-18023"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -358.06,
        "deltagerr": 2.12,
        "formula": "C27H40N7O17P3S",
        "id": "cpd32069",
        "inchikey": "GJLUGLKKLPHWPU-SYLRIUJSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 859.631,
        "name": "4-methylpent-2-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "CC(C)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a peptidoglycan dimer with pentapeptide stem (meso-diaminopimelate containing)",
        "abstract_compound": null,
        "aliases": [
            "Name: a peptidoglycan dimer with pentapeptide stem (meso-diaminopimelate containing)",
            "MetaCyc: CPD-18259"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C59H91N10O34R2",
        "id": "cpd32070",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a peptidoglycan dimer with pentapeptide stem (meso-diaminopimelate containing)",
        "notes": [
            "GC"
        ],
        "pka": "1:61:11.39;1:64:12.01;1:69:13.24;1:87:4.06;1:89:3.06;1:90:1.90;1:92:3.56",
        "pkb": "1:60:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O*)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-hydroxy-ent-isokaurene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-hydroxy-ent-isokaurene; ent-isokauren-2beta-ol",
            "MetaCyc: CPD-20323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O",
        "id": "cpd32071",
        "inchikey": "KMRGROLDAASNIW-UELOQWINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "2alpha-hydroxy-ent-isokaurene",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.30",
        "pkb": "1:21:-0.92",
        "smiles": "CC1=C[C@@]23CC[C@@H]4C(C)(C)C[C@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-(3'-O-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-(3'-O-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14989"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -358.01,
        "deltagerr": 4.05,
        "formula": "C30H25O14",
        "id": "cpd32072",
        "inchikey": "KKRGPGRSBFMOKP-IFPBDMCXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.527,
        "name": "quercetin 3-O-(3'-O-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:14.70;1:32:9.47;1:33:6.37;1:34:8.60;1:35:11.86;1:36:7.86;1:38:13.22;1:40:12.44",
        "pkb": "1:31:-2.98;1:32:-5.95;1:33:-7.70;1:34:-6.74;1:35:-6.32;1:36:-6.40;1:38:-3.66;1:40:-3.97",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-hydroxy-hexadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxy-hexadecanoyl-CoA; (R)-2-hydroxy-palmitoyl-CoA",
            "MetaCyc: CPD-14718"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -184.37,
        "deltagerr": 2.41,
        "formula": "C37H62N7O18P3S",
        "id": "cpd32073",
        "inchikey": "KCYAHSOGWAZYJF-UEMWZVKSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1017.914,
        "name": "(R)-2-hydroxy-hexadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzenecarbothioc acid",
        "abstract_compound": null,
        "aliases": [
            "Name: benzenecarbothioc acid; benzoyl thiol; monothiolbenzoic acid; thiobenzoate; thiobenzoic acid; thiolbenzoic acid",
            "MetaCyc: CPD-14746"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 14.35,
        "deltagerr": 2.97,
        "formula": "C7H5OS",
        "id": "cpd32074",
        "inchikey": "UIJGNTRUPZPVNG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.184,
        "name": "benzenecarbothioc acid",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.43",
        "pkb": "",
        "smiles": "O=C([S-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10E)-dodeca-8,10-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10E)-dodeca-8,10-dienol",
            "MetaCyc: CPD-17798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 225.39,
        "deltagerr": 1.0,
        "formula": "C12H22O",
        "id": "cpd32075",
        "inchikey": "CSWBSLXBXRFNST-MQQKCMAXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.305,
        "name": "(8E,10E)-dodeca-8,10-dienol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.84",
        "pkb": "1:13:-1.99",
        "smiles": "C/C=C/C=C/CCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-propenenitrile, 3-chloro-",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-propenenitrile, 3-chloro-; 3-chloroacrylonitrile",
            "MetaCyc: CPD-16153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.9,
        "deltagerr": 4.98,
        "formula": "C3H2ClN",
        "id": "cpd32076",
        "inchikey": "DKFAYHWIVQDPCC-OWOJBTEDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.508,
        "name": "2-propenenitrile, 3-chloro-",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#C/C=C/Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate; 17S-hydroxydocosahexaenoate",
            "MetaCyc: CPD-17450"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.83,
        "deltagerr": 2.24,
        "formula": "C22H31O3",
        "id": "cpd32077",
        "inchikey": "SWTYBBUBEPPYCX-YTQNUIGOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.485,
        "name": "(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:4.89",
        "pkb": "1:23:-1.61",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclooctat-9-en-7-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclooctat-9-en-7-ol",
            "MetaCyc: CPD-16667"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.73,
        "deltagerr": 3.92,
        "formula": "C20H34O",
        "id": "cpd32078",
        "inchikey": "JEGYHIKVYHOKQY-PNDCXJIESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "cyclooctat-9-en-7-ol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-0.51",
        "smiles": "CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@@](C)(O)C/C=C/12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R,4E)-2-amino-4-dodecene-1,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,4E)-2-amino-4-dodecene-1,3-diol",
            "MetaCyc: CPD-19684"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 203.47,
        "deltagerr": 0.82,
        "formula": "C12H26NO2",
        "id": "cpd32079",
        "inchikey": "NCNKWPUJUUMFNR-VDTGWRSZSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.343,
        "name": "(2S,3R,4E)-2-amino-4-dodecene-1,3-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.19;1:15:14.12",
        "pkb": "1:13:9.23;1:14:-2.78;1:15:-3.16",
        "smiles": "CCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-1-propanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-1-propanamine; N-methylpropylamine",
            "MetaCyc: CPD-19538"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 116.35,
        "deltagerr": 1.12,
        "formula": "C4H12N",
        "id": "cpd32080",
        "inchikey": "GVWISOJSERXQBM-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.145,
        "name": "N-methyl-1-propanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.59",
        "smiles": "CCC[NH2+]C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-deoxy-beta-D-manno-2-octulosonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-deoxy-beta-D-manno-2-octulosonate; 3-deoxy-beta-D-manno-oct-2-ulosonate; 3-deoxy-beta-D-manno-octulosonate; beta-2-keto-3-deoxyoctulosonic acid pyranose; beta-Kdo",
            "MetaCyc: CPD-21261"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -295.63,
        "deltagerr": 1.38,
        "formula": "C8H13O8",
        "id": "cpd32081",
        "inchikey": "NNLZBVFSCVTSLA-FBXMPTEYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.186,
        "name": "3-deoxy-beta-D-manno-2-octulosonate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.64;1:10:14.88;1:11:13.60;1:12:12.90;1:14:2.89;1:15:11.11",
        "pkb": "1:9:-2.97;1:10:-3.27;1:11:-3.52;1:12:-3.62;1:15:-5.17;1:16:-4.45",
        "smiles": "O=C([O-])[C@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meleagrin",
        "abstract_compound": null,
        "aliases": [
            "Name: meleagrin; meleagrine",
            "MetaCyc: CPD-17391"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H23N5O4",
        "id": "cpd32082",
        "inchikey": "JTJJJLSLKZFEPJ-LICLKQGHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.466,
        "name": "meleagrin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.83;1:26:10.30;1:29:7.67",
        "pkb": "1:25:6.02;1:29:-5.50;1:30:-1.78;1:31:-8.15;1:32:-4.95",
        "smiles": "C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)NC31N(OC)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusaridione A",
        "abstract_compound": null,
        "aliases": [
            "Name: fusaridione A",
            "MetaCyc: CPD-17995"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 307.05,
        "deltagerr": 2.86,
        "formula": "C27H31NO4",
        "id": "cpd32083",
        "inchikey": "VXYKTSLHEMJALI-ABULEIRLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.546,
        "name": "fusaridione A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:19.88;1:28:11.55;1:29:9.50",
        "pkb": "1:29:-5.96;1:30:-5.27;1:31:-9.65;1:32:-7.66",
        "smiles": "C/C=C(C)/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@@]1(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranosyl-(1->3)-D-fructose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranosyl-(1->3)-D-fructose 6-phosphate; turanose 6'-phosphate",
            "MetaCyc: CPD-15349"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -375.73,
        "deltagerr": 0.6,
        "formula": "C12H21O14P",
        "id": "cpd32084",
        "inchikey": "AASZVRNECXIAGT-GWRCVIBKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.263,
        "name": "alpha-D-glucopyranosyl-(1->3)-D-fructose 6-phosphate",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:14:14.89;1:15:12.81;1:16:13.35;1:17:14.25;1:18:12.13;1:19:10.28;1:20:1.22;1:22:6.25",
        "pkb": "1:14:-3.53;1:15:-3.69;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:19:-4.86",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)CO[C@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-R-hydroxy-alpha-ionylideneacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-R-hydroxy-alpha-ionylideneacetate; 4'-R-hydroxy-alpha-ionylideneacetic acid",
            "MetaCyc: CPD-20091"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.28,
        "deltagerr": 1.33,
        "formula": "C15H21O3",
        "id": "cpd32085",
        "inchikey": "IGUWZNQUMTWGPH-YVBRKTJCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.329,
        "name": "4'-R-hydroxy-alpha-ionylideneacetate",
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            "GC"
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        "pkb": "1:16:-1.39",
        "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylsalicylate O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: methylsalicylate O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside; methylsalicylate beta-primeveroside; methylsalicylate-GX",
            "MetaCyc: CPD-19215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -133.05,
        "deltagerr": 1.32,
        "formula": "C19H26O12",
        "id": "cpd32086",
        "inchikey": "VHUNCYDAXJGCLO-AHMNSWSSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.407,
        "name": "methylsalicylate O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside",
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        "pka": "1:20:15.08;1:21:13.59;1:22:14.51;1:23:13.06;1:24:12.46;1:25:11.92",
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        "smiles": "COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (1-palmitoyl, 2-lactobacilloyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (1-palmitoyl, 2-lactobacilloyl)",
            "MetaCyc: CPD-18406"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -385.64,
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        "formula": "C41H78O10P",
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        "linked_compound": null,
        "mass": 762.035,
        "name": "phosphatidylglycerol (1-palmitoyl, 2-lactobacilloyl)",
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        "pka": "1:42:15.57;1:43:13.64;1:47:1.89",
        "pkb": "1:42:-2.97;1:43:-3.39;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-oxo-trans-neoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-oxo-trans-neoxanthin; fucoxanthinol",
            "MetaCyc: CPD-20690"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H56O5",
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        "inchikey": "NZEPSBGUXWWWSI-XFULSKPLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.879,
        "name": "8-oxo-trans-neoxanthin",
        "notes": [
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        "pka": "1:27:18.77;1:41:15.51;1:42:14.93;1:44:14.01",
        "pkb": "1:41:-2.74;1:42:-2.74;1:43:-4.82;1:44:-3.20;1:45:-4.12",
        "smiles": "C/C(C=C=C1C(C)(C)CC(O)CC1(C)O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)CC12OC1(C)CC(O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kanamycin B 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: kanamycin B 2''-phosphate",
            "MetaCyc: CPD-18047"
        ],
        "charge": 3,
        "comprised_of": null,
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        "deltagerr": 2.63,
        "formula": "C18H41N5O13P",
        "id": "cpd32089",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.521,
        "name": "kanamycin B 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:13.11;1:29:0.48;1:31:5.51",
        "pkb": "1:19:8.70;1:20:9.18;1:21:7.46;1:22:9.68;1:23:8.11;1:28:-3.63",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP(=O)([O-])[O-])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-demethylpiperitol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-demethylpiperitol; (+)-sesamin monocatechol",
            "MetaCyc: CPD-19800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -134.06,
        "deltagerr": 4.47,
        "formula": "C19H18O6",
        "id": "cpd32090",
        "inchikey": "CGEORJKFOZSMEZ-MBZVMHRFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.348,
        "name": "(+)-demethylpiperitol",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:20:12.67;1:21:9.21",
        "pkb": "1:20:-6.29;1:21:-6.30;1:22:-3.82;1:23:-4.35;1:24:-4.91;1:25:-5.65",
        "smiles": "Oc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scalar-17(25)-en-19-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: scalar-17(25)-en-19-ol",
            "MetaCyc: CPD-16978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.6,
        "deltagerr": 9.91,
        "formula": "C25H42O",
        "id": "cpd32091",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.606,
        "name": "scalar-17(25)-en-19-ol",
        "notes": [
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        "pka": "1:26:18.55",
        "pkb": "1:26:-1.25",
        "smiles": "C=C1CC[C@@H]2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-ribose-1-[N-(phosphonomethyl)glycine] 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-ribose-1-[N-(phosphonomethyl)glycine] 5-phosphate",
            "MetaCyc: CPD-19239"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -476.32,
        "deltagerr": 2.17,
        "formula": "C8H14NO12P2",
        "id": "cpd32092",
        "inchikey": "QNFDONCAERINNR-XVFCMESISA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.138,
        "name": "alpha-D-ribose-1-[N-(phosphonomethyl)glycine] 5-phosphate",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:11:2.77;1:12:13.91;1:13:12.28;1:15:-0.99;1:17:1.21;1:18:6.25",
        "pkb": "1:9:8.99;1:12:-3.68;1:13:-3.96",
        "smiles": "O=C([O-])C[NH2+]CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-mycinose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-mycinose",
            "MetaCyc: CPD-15549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.6,
        "deltagerr": 0.88,
        "formula": "C8H16O5",
        "id": "cpd32093",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.211,
        "name": "aldehydo-mycinose",
        "notes": [
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            "EQU"
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        "pka": "1:6:17.47;1:10:15.30;1:11:13.12",
        "pkb": "1:9:-7.75;1:10:-3.05;1:11:-3.61;1:12:-4.52;1:13:-3.88",
        "smiles": "CO[C@@H](C=O)[C@H](OC)[C@H](O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrogeranylgeranyl bacteriochlorophyllide b",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydrogeranylgeranyl bacteriochlorophyllide b",
            "MetaCyc: CPD-18888"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H69MgN4O6",
        "id": "cpd32094",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 906.478,
        "name": "tetrahydrogeranylgeranyl bacteriochlorophyllide b",
        "notes": [
            "GC"
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        "pka": "1:11:15.81;1:51:12.56",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "C/C=C1/C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,8-tribromooxanthren-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,8-tribromooxanthren-1-ol; spongiadioxin C",
            "MetaCyc: CPD-20564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.6,
        "deltagerr": 5.03,
        "formula": "C12H5Br3O3",
        "id": "cpd32095",
        "inchikey": "XZPITRJUKODSMI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.882,
        "name": "3,6,8-tribromooxanthren-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:7.41",
        "pkb": "1:16:-6.73;1:17:-3.52;1:18:-4.27",
        "smiles": "Oc1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-dihydrochondrillasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-dihydrochondrillasterol; 24beta-ethylcholest-7-en-3beta-ol; chondrillast-7-enol; dihydrochondrillasterol; poriferst-7-enol",
            "MetaCyc: CPD-14901"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.0,
        "deltagerr": 6.92,
        "formula": "C29H50O",
        "id": "cpd32096",
        "inchikey": "YSKVBPGQYRAUQO-XCFYOIDPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.713,
        "name": "22-dihydrochondrillasterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:18.36",
        "pkb": "1:30:-1.33",
        "smiles": "CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phenyl-3-(3-C-glucosyl-2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phenyl-3-(3-C-glucosyl-2,4,6-trihydroxyphenyl)propane-1,3-dione",
            "MetaCyc: CPD-15091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -288.28,
        "deltagerr": 2.72,
        "formula": "C21H22O10",
        "id": "cpd32097",
        "inchikey": "PLVDZVRDRCLHQP-VJXVFPJBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.399,
        "name": "1-phenyl-3-(3-C-glucosyl-2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:10.38;1:22:15.09;1:25:11.62;1:26:7.51;1:27:12.64;1:28:9.16;1:29:14.49;1:30:13.52",
        "pkb": "1:22:-2.98;1:25:-4.62;1:26:-6.43;1:27:-3.64;1:28:-4.72;1:29:-3.65;1:30:-3.69",
        "smiles": "O=C(CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin H",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin H",
            "MetaCyc: CPD-21455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.05,
        "deltagerr": 1.32,
        "formula": "C14H24O5",
        "id": "cpd32098",
        "inchikey": "AKVNYEYIRKXNJP-JZTXUPKOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.341,
        "name": "mupirocin H",
        "notes": [
            "GC"
        ],
        "pka": "1:15:18.20;1:16:13.54;1:18:14.24",
        "pkb": "1:15:-1.40;1:16:-3.31;1:17:-7.08;1:18:-3.30",
        "smiles": "C[C@H](O)[C@H](C)/C=C/C[C@@H](C)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-hexanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-hexanedione",
            "MetaCyc: CPD-15521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.48,
        "deltagerr": 0.44,
        "formula": "C6H10O2",
        "id": "cpd32099",
        "inchikey": "OJVAMHKKJGICOG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.144,
        "name": "2,5-hexanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.76;1:3:19.09",
        "pkb": "1:7:-6.98;1:8:-7.63",
        "smiles": "CC(=O)CCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "farnesyl-5,7-dihydroxy-4,6-dimethylphthalide",
        "abstract_compound": null,
        "aliases": [
            "Name: farnesyl-5,7-dihydroxy-4,6-dimethylphthalide",
            "MetaCyc: CPD-17321"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -2.97,
        "deltagerr": 2.91,
        "formula": "C25H33O4",
        "id": "cpd32100",
        "inchikey": "YRKOMSPAXUNNRG-CYIFYSEMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.541,
        "name": "farnesyl-5,7-dihydroxy-4,6-dimethylphthalide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:13.01;1:26:3.86",
        "pkb": "1:26:-7.67;1:27:-6.71;1:28:-9.37",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(C)C(=O)C(C)=C([O-])C2=C1COC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-carboxy-hexadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-carboxy-hexadecanoyl-CoA; 16-carboxy-palmitoyl-CoA; C16:0-DCA-CoA; hexadecanedioic acid-CoA; hexadecanedioyl coenzyme A; hexadecanedioyl-CoA",
            "MetaCyc: CPD-14772"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -256.81,
        "deltagerr": 2.4,
        "formula": "C37H59N7O19P3S",
        "id": "cpd32101",
        "inchikey": "GTCSHNMTNCXODY-CCAJQFMUSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1030.89,
        "name": "16-carboxy-hexadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:5.18;1:52:0.92;1:54:5.98;1:55:0.83;1:57:3.26",
        "pkb": "1:41:4.63;1:42:-7.46;1:43:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine H",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine H",
            "MetaCyc: CPD-20774"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H33N2",
        "id": "cpd32102",
        "inchikey": "KQWAKTWJWYLNME-CSOFANMDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.552,
        "name": "ambiguine H",
        "notes": [
            "GC"
        ],
        "pka": "1:8:16.38;1:23:18.07;1:28:15.75",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@@H]2c3c(C(C)(C)C=C)[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-tetrahydropapaverine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-tetrahydropapaverine",
            "MetaCyc: CPD-19772"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 139.72,
        "deltagerr": 3.71,
        "formula": "C20H26NO4",
        "id": "cpd32103",
        "inchikey": "YXWQTVWJNHKSCC-MRXNPFEDSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.43,
        "name": "(R)-tetrahydropapaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:8.96;1:22:-4.49;1:23:-4.95;1:24:-5.81;1:25:-5.35",
        "smiles": "COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-tabtoxinine-beta-lactam",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-tabtoxinine-beta-lactam",
            "MetaCyc: CPD-20758"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.59,
        "deltagerr": 0.96,
        "formula": "C9H13N2O5",
        "id": "cpd32104",
        "inchikey": "NWALZXMQMQDKNJ-RCOVLWMOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.212,
        "name": "N-acetyl-tabtoxinine-beta-lactam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.90;1:11:15.24;1:13:3.64;1:16:13.39",
        "pkb": "1:12:-1.80;1:15:-7.31;1:16:-3.87",
        "smiles": "CC(=O)N[C@@H](CC[C@]1(O)CNC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dioxo-4-phenylbutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dioxo-4-phenylbutanoate; 2,4-dioxo-4-phenylbutyrate",
            "MetaCyc: CPD0-2523"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.03,
        "deltagerr": 0.75,
        "formula": "C10H7O4",
        "id": "cpd32105",
        "inchikey": "JGKFWCXVYCDKDU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.163,
        "name": "2,4-dioxo-4-phenylbutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.66;1:13:2.85",
        "pkb": "1:11:-7.58;1:12:-9.96",
        "smiles": "O=C([O-])C(=O)CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E)-tetradeca-9,11-dien-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E)-tetradeca-9,11-dien-1-ol; (9Z,11E)-tetradeca-9,11-dienol",
            "MetaCyc: CPD-17805"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 267.7,
        "deltagerr": 1.16,
        "formula": "C14H26O",
        "id": "cpd32106",
        "inchikey": "ZKCFLTTYWFSLDK-ICWBMWKASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.359,
        "name": "(9Z,11E)-tetradeca-9,11-dien-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.84",
        "pkb": "1:15:-1.99",
        "smiles": "CC/C=C/C=C\\CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-octaprenylbenzene-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-octaprenylbenzene-1,4-diol; 2-octaprenylhydroquinone; 6-all trans-octaprenyl-1,4-benzoquinol",
            "MetaCyc: CPD-19792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.09,
        "deltagerr": 4.18,
        "formula": "C46H70O2",
        "id": "cpd32107",
        "inchikey": "RFUXBANISHMTPU-LQOKPSQISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 655.058,
        "name": "2-octaprenylbenzene-1,4-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:47:11.42;1:48:9.53",
        "pkb": "1:47:-5.89;1:48:-5.94",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-2-hydroxyethyl-CoM",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-2-hydroxyethyl-CoM",
            "MetaCyc: CPD-19006"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -156.74,
        "deltagerr": 1.25,
        "formula": "C4H8ClO4S2",
        "id": "cpd32108",
        "inchikey": "OAXHWPMAMSDLAZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.678,
        "name": "2-chloro-2-hydroxyethyl-CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:12.70;1:9:-1.46",
        "pkb": "1:6:-3.80",
        "smiles": "O=S(=O)([O-])CCSCC(O)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzalexin F",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.93,
        "deltagerr": 3.97,
        "formula": "C20H32O2",
        "id": "cpd32109",
        "inchikey": "OJSKJQFODPKTBT-QNSYIDHGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "oryzalexin F",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.27;1:22:14.49",
        "pkb": "1:21:-2.79;1:22:-2.96",
        "smiles": "C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine (fragment 1)",
        "abstract_compound": null,
        "aliases": [
            "Name: a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine (fragment 1)",
            "MetaCyc: CPD-21406"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H26N2O10R",
        "id": "cpd32110",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine (fragment 1)",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.02;1:19:13.47;1:20:11.56;1:21:14.17;1:22:14.73;1:23:12.55",
        "pkb": "1:15:8.13;1:18:-1.57;1:19:-3.63;1:20:-3.63;1:21:-3.51;1:22:-3.52;1:23:-4.23",
        "smiles": "*OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-dara-PEN-1:4",
        "abstract_compound": null,
        "aliases": [
            "Name: a-dara-PEN-1:4; alpha-D-Araf",
            "MetaCyc: A-DARA-PEN-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32111",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-dara-PEN-1:4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2Z,4E,6E-allofarnesene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2Z,4E,6E-allofarnesene",
            "MetaCyc: CPD-20098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.13,
        "deltagerr": 2.15,
        "formula": "C15H24",
        "id": "cpd32112",
        "inchikey": "JEKGHHPMLRLCIW-PTXCUWFCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "2Z,4E,6E-allofarnesene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C=C(C)\\C=C\\C=C(/C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxydodecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxydodecanoyl-CoA; 7-hydroxylauroyl-CoA",
            "MetaCyc: CPD-17638"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -269.0,
        "deltagerr": 2.18,
        "formula": "C33H54N7O18P3S",
        "id": "cpd32113",
        "inchikey": "RXEDUSGPUQQZEW-XIRPNGCASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.807,
        "name": "7-hydroxydodecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:44:-3.87",
        "smiles": "CCCCCC(O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-beta-D-glucosyl-diosgenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-glucosyl-diosgenin",
            "MetaCyc: CPD-15440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -214.97,
        "deltagerr": 10.76,
        "formula": "C33H52O8",
        "id": "cpd32114",
        "inchikey": "WXMARHKAXWRNDM-SDVGVXBASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.769,
        "name": "3-O-beta-D-glucosyl-diosgenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:15.03;1:35:14.42;1:36:13.20;1:37:12.21",
        "pkb": "1:34:-2.98;1:35:-3.65;1:36:-3.68;1:37:-3.95;1:38:-3.76;1:39:-4.26;1:40:-5.23;1:41:-4.73",
        "smiles": "C[C@H]1C2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)OC12CC[C@@H](C)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-epoxy-9,10-trichoene-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13-epoxy-9,10-trichoene-2-ol",
            "MetaCyc: CPD-18382"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.12,
        "deltagerr": 3.96,
        "formula": "C15H24O2",
        "id": "cpd32115",
        "inchikey": "OUMLCLRVFWXQRX-PIOWNMBXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.353,
        "name": "12,13-epoxy-9,10-trichoene-2-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.14",
        "pkb": "1:16:-2.74;1:17:-4.21",
        "smiles": "CC1=CC[C@@](C)([C@@]2(C)CC(O)CC23CO3)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-3,5-dihydroxy-2-methyl-2,3-dihydropyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-3,5-dihydroxy-2-methyl-2,3-dihydropyran-4-one",
            "MetaCyc: CPD-18174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.07,
        "deltagerr": 0.82,
        "formula": "C6H8O4",
        "id": "cpd32116",
        "inchikey": "WVBINZLSBQRJFB-WUJLRWPWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.127,
        "name": "(2R,3S)-3,5-dihydroxy-2-methyl-2,3-dihydropyran-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:7.75;1:8:12.64",
        "pkb": "1:7:-4.34;1:8:-3.97;1:9:-8.34;1:10:-4.87",
        "smiles": "C[C@H]1OC=C(O)C(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cardiolipin (tetratetradecanoyl, n-C14:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (tetratetradecanoyl, n-C14:0)",
            "MetaCyc: CPD-19676"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -722.58,
        "deltagerr": 5.15,
        "formula": "C65H124O17P2",
        "id": "cpd32117",
        "inchikey": "SDCJNZZAOLRVCP-GTOSQJSUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1239.632,
        "name": "cardiolipin (tetratetradecanoyl, n-C14:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:66:13.68;1:72:1.59;1:74:2.19",
        "pkb": "1:66:-3.41;1:67:-6.87;1:68:-7.22;1:69:-6.44;1:70:-7.65",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R,4S,5R)-6,6-dimethyltetrahydro-2H-pyran-2,3,4,5-tetraol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,4S,5R)-6,6-dimethyltetrahydro-2H-pyran-2,3,4,5-tetraol; 4-O-demethyl-L-noviose; 6-deoxy-5-methyl-L-altropyranose; demethylnoviose",
            "MetaCyc: CPD-15426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.66,
        "deltagerr": 0.65,
        "formula": "C7H14O5",
        "id": "cpd32118",
        "inchikey": "JXMNUDDLKRSCSG-JMSAOHGTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.185,
        "name": "(2S,3R,4S,5R)-6,6-dimethyltetrahydro-2H-pyran-2,3,4,5-tetraol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.88;1:9:13.58;1:10:12.66;1:11:11.29",
        "pkb": "1:8:-3.68;1:9:-3.94;1:10:-3.68;1:11:-4.40;1:12:-4.39",
        "smiles": "CC1(C)OC(O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isovitexin 2''-O-beta-D-glucosyl 7-O-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isovitexin 2''-O-beta-D-glucosyl 7-O-galactoside",
            "MetaCyc: CPD-18169"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -591.06,
        "deltagerr": 5.7,
        "formula": "C33H39O20",
        "id": "cpd32119",
        "inchikey": "HCMCYDZSIBHFMM-ZPWJFTFMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.667,
        "name": "isovitexin 2''-O-beta-D-glucosyl 7-O-galactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:8.73;1:39:14.80;1:42:6.87;1:43:12.91;1:44:13.37;1:45:13.97;1:46:11.90;1:47:12.41",
        "pkb": "1:37:-6.39;1:39:-3.65;1:42:-6.53;1:43:-3.68;1:44:-3.68;1:45:-3.66;1:46:-3.95;1:47:-3.95",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-5'-demethylyatein",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-5'-demethylyatein; (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one",
            "MetaCyc: CPD-18755"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.46,
        "deltagerr": 2.73,
        "formula": "C21H22O7",
        "id": "cpd32120",
        "inchikey": "PFCOJAPJHVVASV-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.401,
        "name": "(-)-5'-demethylyatein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.93",
        "pkb": "1:22:-4.86;1:23:-7.10;1:24:-4.38;1:25:-4.86;1:27:-5.29;1:28:-5.79",
        "smiles": "COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6R)-2,2,6-trimethyl-1,4-cyclohexanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: (6R)-2,2,6-trimethyl-1,4-cyclohexanedione; (R)-2,2,6-trimethyl-1,4-cyclohexanedione; levodione",
            "MetaCyc: CPD-21422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.12,
        "deltagerr": 1.89,
        "formula": "C9H14O2",
        "id": "cpd32121",
        "inchikey": "HVHHZSFNAYSPSA-ZCFIWIBFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.208,
        "name": "(6R)-2,2,6-trimethyl-1,4-cyclohexanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.44",
        "pkb": "1:10:-7.15;1:11:-7.84",
        "smiles": "C[C@@H]1CC(=O)CC(C)(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "P2CMN",
        "abstract_compound": null,
        "aliases": [
            "Name: P2CMN; pyridin-1-ium-3,5-dicarboxylate mononucleotide; pyridinium-3,5-dicarboxylate mononucleotide",
            "MetaCyc: CPD-20508"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -461.59,
        "deltagerr": 1.95,
        "formula": "C12H11NO11P",
        "id": "cpd32122",
        "inchikey": "QZWRRRIWSQHKCZ-ZYUZMQFOSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.193,
        "name": "P2CMN",
        "notes": [
            "GC"
        ],
        "pka": "1:2:19.50;1:14:13.73;1:15:11.72;1:17:2.45;1:18:3.07;1:21:1.19;1:22:6.24",
        "pkb": "1:14:-3.73;1:15:-4.22",
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GA6",
        "abstract_compound": null,
        "aliases": [
            "Name: GA6; gibberellic acid A6; gibberellin A6",
            "MetaCyc: CPD-15218"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H21O6",
        "id": "cpd32123",
        "inchikey": "XNBWKKYPKJHUKD-SUPOWNCOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.371,
        "name": "GA6",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.10;1:23:19.33",
        "pkb": "1:22:-7.17;1:23:-0.90;1:24:-4.21",
        "smiles": "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC4OC4[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-undecanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-undecanol; n-undecanol; undecan-1-ol; undecyl alcohol",
            "MetaCyc: CPD-17288"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 206.2,
        "deltagerr": 0.88,
        "formula": "C11H24O",
        "id": "cpd32124",
        "inchikey": "KJIOQYGWTQBHNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.31,
        "name": "1-undecanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.84",
        "pkb": "1:12:-1.99",
        "smiles": "CCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-bromobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-bromobenzoate",
            "MetaCyc: CPD-21524"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.53,
        "deltagerr": 1.54,
        "formula": "C7H4BrO2",
        "id": "cpd32125",
        "inchikey": "VOIZNVUXCQLQHS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.011,
        "name": "3-bromobenzoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.93",
        "pkb": "",
        "smiles": "O=C([O-])c1cccc(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,6-tribromobenzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,6-tribromobenzene-1,2-diol; 3,4,6-tribromocatechol",
            "MetaCyc: CPD-20610"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -27.12,
        "deltagerr": 4.2,
        "formula": "C6H2Br3O2",
        "id": "cpd32126",
        "inchikey": "IGIRETJJHMVFCS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.8,
        "name": "3,4,6-tribromobenzene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:10.23;1:11:6.82",
        "pkb": "1:10:-7.65;1:11:-7.68",
        "smiles": "[O-]c1c(O)c(Br)cc(Br)c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S)-1-phenylethane-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-1-phenylethane-1,2-diol; (S)-1-phenylethane-1,2-diol",
            "MetaCyc: CPD-20312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.7,
        "deltagerr": 0.83,
        "formula": "C8H10O2",
        "id": "cpd32127",
        "inchikey": "PWMWNFMRSKOCEY-MRVPVSSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.166,
        "name": "(1S)-1-phenylethane-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.57;1:10:13.65",
        "pkb": "1:9:-2.98;1:10:-3.36",
        "smiles": "OC[C@@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dimethyl-4-hydroxy-3(2H)-furanone 6'O-malonyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: malonyl-furaneol glucopyranoside",
            "MetaCyc: CPD-17454"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.3,
        "deltagerr": 1.67,
        "formula": "C15H19O11",
        "id": "cpd32128",
        "inchikey": "QJYOBEMAMLWZTF-ALQFCZPRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.308,
        "name": "2,5-dimethyl-4-hydroxy-3(2H)-furanone 6'O-malonyl-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.12;1:17:3.49;1:20:13.21;1:21:14.74;1:22:12.20",
        "pkb": "1:20:-3.65;1:21:-3.68;1:22:-3.95;1:24:-4.94;1:25:-4.23;1:26:-6.41",
        "smiles": "CC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerolphosphate (1-myristoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerolphosphate (1-myristoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18397"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -606.28,
        "deltagerr": 2.71,
        "formula": "C36H67O13P2",
        "id": "cpd32129",
        "inchikey": "QHICLUGVKKAUEG-HYPOWWOVSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 769.865,
        "name": "phosphatidylglycerolphosphate (1-myristoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:13.70;1:41:1.35;1:42:6.53;1:44:2.04",
        "pkb": "1:37:-3.41;1:38:-6.74;1:39:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S,9R,11R)-27-(4-hydroxyphenyl)-3-methoxy-4-methylheptacosane-9,11-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,9R,11R)-27-(4-hydroxyphenyl)-3-methoxy-4-methylheptacosane-9,11-diol; C35-phenolphthiocerol A",
            "MetaCyc: CPD-18578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 546.58,
        "deltagerr": 2.37,
        "formula": "C35H64O4",
        "id": "cpd32130",
        "inchikey": "VWBMBYMZZRYHTK-XWISBFJWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.888,
        "name": "(3R,4S,9R,11R)-27-(4-hydroxyphenyl)-3-methoxy-4-methylheptacosane-9,11-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:10.31;1:37:15.58;1:38:14.88",
        "pkb": "1:36:-5.44;1:37:-2.72;1:38:-2.72;1:39:-4.12",
        "smiles": "CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-phenyl-1,2-benzopyrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-phenyl-1,2-benzopyrone; 4-phenylcoumarine",
            "MetaCyc: CPD-15822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.83,
        "deltagerr": 2.19,
        "formula": "C15H10O2",
        "id": "cpd32131",
        "inchikey": "SAZHWFFOFMSQPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.243,
        "name": "4-phenyl-1,2-benzopyrone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-6.97",
        "smiles": "O=c1cc(-c2ccccc2)c2ccccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(2-methyladenin-7-yl)]-Cobeta-adenosylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(2-methyladenin-7-yl)]-Cobeta-adenosylcobamide; adenosyl-factor A; pseudo-adenosylcobamide B12d",
            "MetaCyc: CPD-20853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H97CoN21O17P",
        "id": "cpd32132",
        "inchikey": "KIEGZOJCNMVGDW-ZMWWDFKYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1582.559,
        "name": "Coalpha-[alpha-(2-methyladenin-7-yl)]-Cobeta-adenosylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:76:14.70;1:84:12.23;1:86:1.81;1:106:13.95;1:107:12.82",
        "pkb": "1:76:-2.98;1:84:-3.87;1:102:3.94;1:103:-7.46;1:104:-1.05;1:106:-3.63;1:107:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9nc(C)nc(N)c96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-idopyranuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-idopyranuronate; alpha-D-idopyranuronic acid",
            "MetaCyc: CPD-21253"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.5,
        "deltagerr": 1.5,
        "formula": "C6H9O7",
        "id": "cpd32133",
        "inchikey": "AEMOLEFTQBMNLQ-CLQWQSTFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.133,
        "name": "alpha-D-idopyranuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.73;1:7:19.98;1:8:14.92;1:9:13.66;1:11:3.21;1:12:11.31",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.94;1:12:-4.40;1:13:-4.45",
        "smiles": "O=C([O-])[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hexadecanoyl-2-(9Z-hexadecenoyl)--sn-glycerol-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadecanoyl-2-(9Z-hexadecenoyl)--sn-glycerol-3-phosphate; 1-palmitoyl-2-palmitoleoyl phosphatidate; 1-palmitoyl-2-palmitoleoyl-sn-glycerol 3-phosphate; 16:0-16:1-PA",
            "MetaCyc: CPD-18350"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 312.59,
        "deltagerr": 2.77,
        "formula": "C35H65O8P",
        "id": "cpd32134",
        "inchikey": "SCNLPRDASXIFJK-IQULNDIKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.867,
        "name": "1-hexadecanoyl-2-(9Z-hexadecenoyl)--sn-glycerol-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:1.32;1:40:6.34",
        "pkb": "1:36:-6.74;1:37:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethylblasticidin S",
        "abstract_compound": null,
        "aliases": [
            "Name: demethylblasticidin S",
            "MetaCyc: CPD-17170"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 155.49,
        "deltagerr": 2.14,
        "formula": "C16H25N8O5",
        "id": "cpd32135",
        "inchikey": "OJVBAQZCFZMOBW-NGERZBJRSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.424,
        "name": "demethylblasticidin S",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.47;1:27:3.18",
        "pkb": "1:17:8.28;1:19:12.06;1:21:-2.22;1:23:4.25",
        "smiles": "NC(=[NH2+])NCC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-mercapto-3-methyl-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-mercapto-3-methyl-1-butanol; 3-methyl-2-sulfanylbutan-1-ol",
            "MetaCyc: CPD-21347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.42,
        "deltagerr": 0.93,
        "formula": "C5H12OS",
        "id": "cpd32136",
        "inchikey": "QBYYSQQYPUMFOX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.209,
        "name": "2-mercapto-3-methyl-1-butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.75;1:7:9.81",
        "pkb": "1:6:-2.75",
        "smiles": "CC(C)C(S)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-phenylbut-3-en-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-phenylbut-3-en-2-one",
            "MetaCyc: CPD-16997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.4,
        "deltagerr": 0.83,
        "formula": "C10H10O",
        "id": "cpd32137",
        "inchikey": "BWHOZHOGCMHOBV-BQYQJAHWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.188,
        "name": "(E)-4-phenylbut-3-en-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.68",
        "pkb": "1:11:-4.80",
        "smiles": "CC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-2-hydroxyjasmonate sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-2-hydroxyjasmonate sulfate",
            "MetaCyc: CPD-19727"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -221.08,
        "deltagerr": 1.17,
        "formula": "C12H16O7S",
        "id": "cpd32138",
        "inchikey": "MLUJBNROAVANKK-BSANDHCLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.314,
        "name": "trans-2-hydroxyjasmonate sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:4.46;1:16:-1.78",
        "pkb": "1:13:-7.42",
        "smiles": "O=C([O-])C[C@H]1CCC(=O)[C@@H]1C/C=C\\CCOS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urolithin M7",
        "abstract_compound": null,
        "aliases": [
            "Name: urolithin M7",
            "MetaCyc: CPD-20708"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -115.77,
        "deltagerr": 2.98,
        "formula": "C13H7O5",
        "id": "cpd32139",
        "inchikey": "AKJHSPSPAOUDFT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.203,
        "name": "urolithin M7",
        "notes": [
            "GC"
        ],
        "pka": "1:14:7.75;1:15:8.57;1:16:6.90",
        "pkb": "1:14:-7.23;1:15:-6.91;1:16:-7.03;1:17:-7.07",
        "smiles": "O=c1oc2cc(O)ccc2c2c([O-])cc(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,20-dihydroxyferruginol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11,20-dihydroxyferruginol",
            "MetaCyc: CPD-20271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.3,
        "deltagerr": 3.77,
        "formula": "C20H30O3",
        "id": "cpd32140",
        "inchikey": "ZBPGOZPDUZTLRB-MGPUTAFESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.455,
        "name": "11,20-dihydroxyferruginol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.09;1:22:13.41;1:23:10.06",
        "pkb": "1:21:-2.82;1:22:-6.00;1:23:-5.87",
        "smiles": "CC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methyloctanoate",
            "MetaCyc: CPD-16443"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 92.57,
        "deltagerr": 0.61,
        "formula": "C9H17O2",
        "id": "cpd32141",
        "inchikey": "GPOPHQSTNHUENT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.232,
        "name": "6-methyloctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:5.23",
        "pkb": "",
        "smiles": "CCC(C)CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin W1",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin W1",
            "MetaCyc: CPD-21457"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -252.93,
        "deltagerr": 1.8,
        "formula": "C26H45O8",
        "id": "cpd32142",
        "inchikey": "DIEFVOWNNMGAJK-UXANMXHVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.637,
        "name": "mupirocin W1",
        "notes": [
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        ],
        "pka": "1:27:15.44;1:28:14.79;1:30:4.83;1:32:13.15",
        "pkb": "1:27:-2.68;1:28:-3.21;1:31:-6.80;1:32:-3.58;1:34:-4.19",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@H](O)[C@H](O)[C@@H]1O[C@@H](C[C@@H](C)[C@H](C)O)C[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhizathalene A",
        "abstract_compound": null,
        "aliases": [
            "Name: rhizathalene A",
            "MetaCyc: CPD-20730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.57,
        "deltagerr": 6.47,
        "formula": "C20H32",
        "id": "cpd32143",
        "inchikey": "IIMQNFIZNZKEMW-SWBPCFCJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "rhizathalene A",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)[C@H]1CC[C@]2(C)CC[C@@H](C)[C@]3(CC=C(C)CC3)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a mature peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: a mature peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide",
            "MetaCyc: CPD-18809"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H54N7O20R",
        "id": "cpd32144",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a mature peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:39:12.26;1:40:11.40;1:41:11.83;1:43:13.59;1:48:4.01;1:56:2.02;1:57:3.39",
        "pkb": "1:37:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzamide",
            "MetaCyc: CPD-17684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.99,
        "deltagerr": 0.77,
        "formula": "C7H7NO2",
        "id": "cpd32145",
        "inchikey": "QXSAKPUBHTZHKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.138,
        "name": "4-hydroxybenzamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.58;1:9:8.49",
        "pkb": "1:9:-6.43;1:10:-0.20",
        "smiles": "NC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydroberberine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydroberberine; 9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline; dihydroberberine; dihydroumbellatine",
            "MetaCyc: CPD-16870"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.02,
        "deltagerr": 4.66,
        "formula": "C20H19NO4",
        "id": "cpd32146",
        "inchikey": "FZAGOOYMTPGPGF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.374,
        "name": "7,8-dihydroberberine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:21:3.85;1:22:-5.04;1:23:-5.54;1:24:-6.55;1:25:-5.98",
        "smiles": "COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(4-methyl)pentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(4-methyl)pentanoate",
            "MetaCyc: CPD-20293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -444.83,
        "deltagerr": 2.9,
        "formula": "C23H40O13",
        "id": "cpd32147",
        "inchikey": "SHIVWWJPAZDYDL-VDSXASNJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.561,
        "name": "sucrose-2-(2-methyl)butyryl-4-(4-methyl)pentanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.01;1:25:14.48;1:26:13.46;1:28:13.95;1:29:12.85;1:30:12.03",
        "pkb": "1:24:-2.98;1:25:-2.98;1:26:-3.46;1:28:-3.69;1:29:-3.71;1:30:-4.04;1:32:-4.11;1:35:-4.71",
        "smiles": "CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)CCC(C)C)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12',6-diapocarotene-12',6-dial",
        "abstract_compound": null,
        "aliases": [
            "Name: 12',6-diapocarotene-12',6-dial",
            "MetaCyc: CPD-21157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.35,
        "deltagerr": 3.31,
        "formula": "C17H20O2",
        "id": "cpd32148",
        "inchikey": "KPNPQLPDRUIOIR-ANYQJBHKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.344,
        "name": "12',6-diapocarotene-12',6-dial",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:18:-4.54;1:19:-3.92",
        "smiles": "C/C(C=O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7,3',4',5'-pentamethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,3',4',5'-pentamethylmyricetin; myricetin 3,7,3',4',5'-pentamethyl ether",
            "MetaCyc: CPD-14945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.01,
        "deltagerr": 3.41,
        "formula": "C20H20O8",
        "id": "cpd32149",
        "inchikey": "SUNUQCQIFHHEOW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.373,
        "name": "3,7,3',4',5'-pentamethylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:7.16",
        "pkb": "1:21:-6.45;1:22:-9.91;1:23:-4.63;1:24:-4.21;1:25:-5.72;1:26:-4.96;1:27:-5.29;1:28:-6.75",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-bromo-3-(2,4-dibromo-6-hydroxyphenoxy)benzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-bromo-3-(2,4-dibromo-6-hydroxyphenoxy)benzene-1,2-diol",
            "MetaCyc: CPD-20596"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.18,
        "deltagerr": 4.69,
        "formula": "C12H6Br3O4",
        "id": "cpd32150",
        "inchikey": "DKRYYIIVJRUKGL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.897,
        "name": "5-bromo-3-(2,4-dibromo-6-hydroxyphenoxy)benzene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.53;1:17:5.34;1:18:8.10",
        "pkb": "1:16:-6.69;1:17:-7.00;1:18:-6.96;1:19:-3.81",
        "smiles": "[O-]c1cc(Br)cc(Br)c1Oc1cc(Br)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melleolide I",
        "abstract_compound": null,
        "aliases": [
            "Name: melleolide I",
            "MetaCyc: CPD-20176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -209.59,
        "deltagerr": 6.6,
        "formula": "C24H31ClO7",
        "id": "cpd32151",
        "inchikey": "UMEBHTBMSZKYQM-UEXMDZLUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.958,
        "name": "melleolide I",
        "notes": [
            "GC"
        ],
        "pka": "1:26:15.25;1:27:9.33;1:28:14.40;1:30:12.92",
        "pkb": "1:26:-2.77;1:27:-4.35;1:28:-3.03;1:29:-7.02;1:30:-3.70;1:31:-4.91",
        "smiles": "COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(CO)[C@]23O)CC(C)(C)[C@@H]4O)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11a-hydroxytetracycline-6,12-hemiketal",
        "abstract_compound": null,
        "aliases": [
            "Name: 11a-hydroxytetracycline-6,12-hemiketal",
            "MetaCyc: CPD-19253"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H24N2O9",
        "id": "cpd32152",
        "inchikey": "BDCHTYUVFJJQAJ-UJOHWRFMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.44,
        "name": "11a-hydroxytetracycline-6,12-hemiketal",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.58;1:25:8.24;1:26:3.18;1:30:12.13;1:31:11.38;1:32:9.64",
        "pkb": "1:24:8.85;1:25:-5.63;1:26:-6.50;1:29:-1.70;1:30:-4.59;1:31:-4.63;1:32:-5.17",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)[C@H]1C[C@@H]1[C@@]3(C)O[C@@]2(O)[C@@]1(O)C(=O)c1c(O)cccc13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lyngbyatoxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: lyngbyatoxin A; teleocidin A-1",
            "MetaCyc: CPD-18328"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39N3O2",
        "id": "cpd32153",
        "inchikey": "KISDGNGREAJPQR-OICBGKIFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.624,
        "name": "lyngbyatoxin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:17.10;1:29:13.14;1:31:15.06",
        "pkb": "1:30:-0.68;1:31:-2.76;1:32:-3.40",
        "smiles": "C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranose-(1->5)-beta-D-fructopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranose-(1->5)-beta-D-fructopyranose; beta-leucrose",
            "MetaCyc: CPD-15715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.11,
        "deltagerr": 0.61,
        "formula": "C12H22O11",
        "id": "cpd32154",
        "inchikey": "JPFGFRMPGVDDGE-GWRCVIBKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "alpha-D-glucopyranose-(1->5)-beta-D-fructopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.73;1:14:15.19;1:15:13.26;1:16:13.92;1:17:14.35;1:18:12.10;1:19:12.71;1:20:10.29",
        "pkb": "1:13:-2.98;1:14:-3.45;1:15:-3.65;1:16:-3.69;1:17:-3.68;1:18:-3.95;1:19:-4.03;1:20:-4.86",
        "smiles": "OC[C@H]1O[C@H](O[C@@H]2CO[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-sesaminol 2-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-sesaminol 2-O-beta-D-glucoside",
            "MetaCyc: CPD-14838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -319.4,
        "deltagerr": 7.3,
        "formula": "C26H28O12",
        "id": "cpd32155",
        "inchikey": "HVDZWQPYIXKSCL-LFZZSFSNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 532.5,
        "name": "(+)-sesaminol 2-O-beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.03;1:28:13.20;1:29:14.42;1:30:12.20",
        "pkb": "1:27:-2.98;1:28:-3.65;1:29:-3.68;1:30:-3.95;1:31:-3.74;1:32:-4.21;1:37:-5.43;1:38:-4.66",
        "smiles": "OC[C@H]1O[C@@H](Oc2cc3c(cc2[C@H]2OC[C@@H]4[C@@H](c5ccc6c(c5)OCO6)OC[C@H]24)OCO3)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate; 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine; L-dihydroanticapsin",
            "MetaCyc: CPD-17531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -125.11,
        "deltagerr": 2.49,
        "formula": "C9H15NO4",
        "id": "cpd32156",
        "inchikey": "YMLXTGCTHGQQKS-TXXZRHAASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.222,
        "name": "(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:14.12;1:12:2.11",
        "pkb": "1:10:9.52;1:11:-3.19;1:14:-4.23",
        "smiles": "[NH3+][C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-dimethylamino-6-demethyl-6-deoxytetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-dimethylamino-6-demethyl-6-deoxytetracycline; minocycline",
            "MetaCyc: CPD-19259"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.02,
        "deltagerr": 4.85,
        "formula": "C23H26N3O7",
        "id": "cpd32157",
        "inchikey": "PAYJRNZSLKFZAQ-KVUCHLLUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.474,
        "name": "7-dimethylamino-6-demethyl-6-deoxytetracycline",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.79;1:27:10.51;1:28:6.25;1:29:3.27;1:33:11.68",
        "pkb": "1:25:5.19;1:26:8.45;1:27:-6.09;1:28:-6.75;1:29:-6.46;1:32:-1.86;1:33:-4.54",
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(aden-7-yl)]-Cobeta-cyanocobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(aden-7-yl)]-Cobeta-cyanocobamide; pseudo-vitamin B12",
            "MetaCyc: CPD-20858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C59H83CoN17O14P",
        "id": "cpd32158",
        "inchikey": "SEIQEEFQSMTJKO-CGLFAOQXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1344.314,
        "name": "Coalpha-[alpha-(aden-7-yl)]-Cobeta-cyanocobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:59:16.07;1:60:15.56;1:66:15.07;1:75:14.43;1:83:12.58;1:85:1.82",
        "pkb": "1:75:-2.98;1:79:-1.17;1:82:-0.55;1:83:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9ncnc(N)c96)[Co-3]753(C#N)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoate methyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoate methyl ester; methylparaben",
            "MetaCyc: CPD-18691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.7,
        "deltagerr": 0.78,
        "formula": "C8H8O3",
        "id": "cpd32159",
        "inchikey": "LXCFILQKKLGQFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.149,
        "name": "4-hydroxybenzoate methyl ester",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.50",
        "pkb": "1:9:-6.06;1:10:-6.87",
        "smiles": "COC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tryptoquialanone",
        "abstract_compound": null,
        "aliases": [
            "Name: tryptoquialanone",
            "MetaCyc: CPD-17887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.03,
        "deltagerr": 4.7,
        "formula": "C25H22N4O6",
        "id": "cpd32160",
        "inchikey": "QLMUATZHXYBJMO-MOADCYBESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 474.472,
        "name": "tryptoquialanone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.23;1:34:14.75",
        "pkb": "1:26:2.85;1:29:-1.17;1:32:-7.53;1:33:-6.72;1:34:-2.91",
        "smiles": "CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin F1",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin F1",
            "MetaCyc: CPD-21462"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -260.56,
        "deltagerr": 2.92,
        "formula": "C26H41O9",
        "id": "cpd32161",
        "inchikey": "KYBYRSYYFWFXDN-VKILIQGLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.604,
        "name": "mupirocin F1",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.55;1:27:15.19;1:29:4.83;1:32:12.41",
        "pkb": "1:27:-2.71;1:30:-6.81;1:32:-3.93;1:34:-3.89;1:35:-4.49",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](CC2OC2[C@@H](C)[C@H](C)O)C(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxy-6-methylbenzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxy-6-methylbenzimidazole",
            "MetaCyc: CPD-18495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.96,
        "deltagerr": 1.19,
        "formula": "C9H10N2O",
        "id": "cpd32162",
        "inchikey": "NTRDUQMAJNJZAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.191,
        "name": "5-methoxy-6-methylbenzimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.83",
        "pkb": "1:11:6.49;1:12:-6.07",
        "smiles": "COc1cc2nc[nH]c2cc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin W4",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin W4",
            "MetaCyc: CPD-21460"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -239.77,
        "deltagerr": 1.73,
        "formula": "C26H45O8",
        "id": "cpd32163",
        "inchikey": "RXLFHQPFIIARMI-PNNWCEITSA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 485.637,
        "name": "mupirocin W4",
        "notes": [
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        "pka": "1:27:18.20;1:28:15.38;1:30:4.83;1:32:14.46;1:33:13.09",
        "pkb": "1:27:-1.40;1:28:-3.21;1:31:-6.80;1:32:-3.29;1:33:-3.58",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@H](O)[C@H](O)[C@H](O)[C@H](C)C/C=C/[C@@H](C)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tauro-beta-muricholate",
        "abstract_compound": null,
        "aliases": [
            "Name: tauro-beta-muricholate; tauro-beta-muricholic acid",
            "MetaCyc: CPD-18800"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -235.6,
        "deltagerr": 7.18,
        "formula": "C26H44NO7S",
        "id": "cpd32164",
        "inchikey": "XSOLDPYUICCHJX-UZUDEGBHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.696,
        "name": "tauro-beta-muricholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:15.84;1:28:15.29;1:30:13.62;1:31:14.78;1:32:-0.72",
        "pkb": "1:28:-2.69;1:29:-1.29;1:30:-3.27;1:31:-3.26",
        "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-hydroxy-prefusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-hydroxy-prefusarin",
            "MetaCyc: CPD-18057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 253.58,
        "deltagerr": 2.63,
        "formula": "C22H29NO4",
        "id": "cpd32165",
        "inchikey": "BXRAGMDRNOMBQY-FMKUDDBASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.475,
        "name": "20-hydroxy-prefusarin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.52;1:23:15.38;1:24:16.40;1:25:16.86",
        "pkb": "1:24:-2.40;1:25:-2.01;1:26:-9.44;1:27:-0.79",
        "smiles": "C/C=C(\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)C1=CC(CCO)NC1=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Gal-(1->6)-beta-Gal-(1->3)-Gal",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Gal-(1->6)-beta-Gal-(1->3)-Gal",
            "MetaCyc: CPD-21389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd32166",
        "inchikey": "QNWHPAQNSLSGBO-JGSLXTDVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.441,
        "name": "beta-Gal-(1->6)-beta-Gal-(1->3)-Gal",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.82;1:23:12.83;1:24:13.59;1:25:14.06;1:26:11.96;1:27:12.40;1:28:13.20;1:29:11.22",
        "pkb": "1:22:-3.65;1:23:-3.66;1:24:-3.68;1:25:-3.68;1:26:-3.95;1:27:-3.95;1:28:-3.95;1:29:-4.39",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12E)-tetradeca-9,12-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12E)-tetradeca-9,12-dienoyl-CoA",
            "MetaCyc: CPD-17465"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -190.31,
        "deltagerr": 2.55,
        "formula": "C35H54N7O17P3S",
        "id": "cpd32167",
        "inchikey": "UIYRZFVFYYEGIW-QKILSHGYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 969.83,
        "name": "(9Z,12E)-tetradeca-9,12-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "C/C=C/C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-[O-(beta-D-glucopyranosyl)]-relomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-[O-(beta-D-glucopyranosyl)]-relomycin; 20-dihydro-2'-[O-(beta-D-glucopyranosyl)]-tylosin",
            "MetaCyc: CPD-15960"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H90NO22",
        "id": "cpd32168",
        "inchikey": "OMYCCYUTWDTWNV-AZKJBOOCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
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        "mass": 1081.276,
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        "pka": "1:55:15.20;1:59:13.12;1:60:13.55;1:61:14.28;1:62:12.71;1:63:12.10;1:64:14.72",
        "pkb": "1:53:8.48;1:55:-2.98;1:59:-3.62;1:60:-3.65;1:61:-3.68;1:62:-3.95;1:63:-3.64;1:64:-3.32",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside",
            "MetaCyc: CPD-14887"
        ],
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        "comprised_of": null,
        "deltag": -325.14,
        "deltagerr": 3.94,
        "formula": "C25H28O13",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 536.488,
        "name": "3,6,7,4'-tetramethylquercetagetin 3'-O-beta-D-glucoside",
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        "pka": "1:26:15.03;1:27:13.20;1:28:7.73;1:30:14.42;1:31:12.20",
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        "smiles": "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-mannopyranosyl-beta-D-mannopyranose",
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        "aliases": [
            "Name: 4-O-beta-D-mannopyranosyl-beta-D-mannopyranose; beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose",
            "MetaCyc: CPD-16553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.76,
        "deltagerr": 3.02,
        "formula": "C12H22O11",
        "id": "cpd32170",
        "inchikey": "GUBGYTABKSRVRQ-PZPXDAEZSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 342.299,
        "name": "4-O-beta-D-mannopyranosyl-beta-D-mannopyranose",
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        "pka": "1:13:15.22;1:14:14.78;1:15:12.80;1:16:14.00;1:17:13.32;1:18:14.41;1:19:12.17;1:20:11.25",
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        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-octadecane",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 391.72,
        "deltagerr": 1.55,
        "formula": "C18H38",
        "id": "cpd32171",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.498,
        "name": "n-octadecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylserine (1,2-dicis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (1,2-dicis-vaccenoyl)",
            "MetaCyc: CPD-18366"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -369.67,
        "deltagerr": 3.07,
        "formula": "C42H77NO10P",
        "id": "cpd32172",
        "inchikey": "CZIBEPMLQVZXGD-WTOQYPESSA-M",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 787.045,
        "name": "phosphatidylserine (1,2-dicis-vaccenoyl)",
        "notes": [
            "GC",
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        "pka": "1:46:1.47;1:49:2.18",
        "pkb": "1:43:9.38;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrrothine",
        "abstract_compound": null,
        "aliases": [
            "Name: pyrrothine",
            "MetaCyc: CPD-17939"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.72,
        "deltagerr": 2.52,
        "formula": "C6H6N2OS2",
        "id": "cpd32173",
        "inchikey": "RQIPPEUKPSPCCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.246,
        "name": "pyrrothine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:-0.70",
        "smiles": "Cn1c2cssc-2c(N)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uracil glycol",
        "abstract_compound": null,
        "aliases": [
            "Name: uracil glycol",
            "MetaCyc: CPD-18013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.97,
        "deltagerr": 0.97,
        "formula": "C4H6N2O4",
        "id": "cpd32174",
        "inchikey": "NHOKUDODDWSIAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.102,
        "name": "uracil glycol",
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            "GC",
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            "EQU"
        ],
        "pka": "1:1:14.53;1:5:10.05;1:6:11.61;1:7:12.65;1:8:19.43",
        "pkb": "1:7:-4.21;1:8:-3.88;1:10:-9.48",
        "smiles": "O=C1NC(=O)C(O)C(O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol; (R)-timolol",
            "MetaCyc: CPD-21380"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -25.53,
        "deltagerr": 2.42,
        "formula": "C13H25N4O3S",
        "id": "cpd32175",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.418,
        "name": "(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol",
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        "pka": "1:18:14.08",
        "pkb": "1:14:9.76;1:15:-0.32;1:16:-6.38;1:18:-3.20;1:19:-4.23",
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxy-1,2-didehydro-2,3-dihydrotabersonine",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-1,2-didehydro-2,3-dihydrotabersonine",
            "MetaCyc: CPD-19891"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2O3",
        "id": "cpd32176",
        "inchikey": "DZPMBJHSZPWWDS-ZIBCJSCZSA-O",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 353.44,
        "name": "(3R)-3-hydroxy-1,2-didehydro-2,3-dihydrotabersonine",
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        "pkb": "1:22:3.99;1:23:8.75;1:24:-7.92;1:25:-4.44",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@]4(C(=Nc5ccccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-((2-bromoethyl)-2-{[(2-hydroxyethyl)amino]carbonyl}-4,6-dinitroanilino)ethyl methanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-((2-bromoethyl)-2-{[(2-hydroxyethyl)amino]carbonyl}-4,6-dinitroanilino)ethyl methanesulfonate; PR-104A",
            "MetaCyc: CPD0-2628"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32177",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-((2-bromoethyl)-2-{[(2-hydroxyethyl)amino]carbonyl}-4,6-dinitroanilino)ethyl methanesulfonate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-thujene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-thujene",
            "MetaCyc: CPD-20224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.86,
        "deltagerr": 3.68,
        "formula": "C10H16",
        "id": "cpd32178",
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        "linked_compound": null,
        "mass": 136.236,
        "name": "beta-thujene",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "CC1C=CC2(C(C)C)CC12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trinitrophenol dihydride-Meisenheimer complex, nitro form",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trinitrophenol dihydride-Meisenheimer complex, nitro form; O-[5-nitro-3-(oxidonitroso)-2-oxocyclohexylidenenitroso]oxidanidolate",
            "MetaCyc: CPD-17572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H7N3O7",
        "id": "cpd32179",
        "inchikey": "ONMZXZGQESWOOB-UHFFFAOYSA-N",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 231.121,
        "name": "2,4,6-trinitrophenol dihydride-Meisenheimer complex, nitro form",
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        "pka": "1:3:7.60",
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        "smiles": "O=C1/C(=[N+](/[O-])O)CC([N+](=O)[O-])C/C1=[N+](/[O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6--diprenylphlormethylbutanophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6--diprenylphlormethylbutanophenone; deoxyadlupulone",
            "MetaCyc: CPD-19789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 200.78,
        "deltagerr": 2.44,
        "formula": "C21H30O4",
        "id": "cpd32180",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.458,
        "name": "4,6--diprenylphlormethylbutanophenone",
        "notes": [
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            "EQU"
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        "pka": "1:14:17.54;1:23:7.61;1:24:9.45;1:25:10.75",
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        "smiles": "CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydromonacolin L acid",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydromonacolin L acid",
            "MetaCyc: CPD-16907"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.58,
        "deltagerr": 2.02,
        "formula": "C19H31O4",
        "id": "cpd32181",
        "inchikey": "NYKUCCPVLWRDEZ-VCWNUMGPSA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.451,
        "name": "dihydromonacolin L acid",
        "notes": [
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        "pka": "1:20:14.89;1:21:15.59;1:23:4.17",
        "pkb": "1:20:-2.72;1:21:-2.84",
        "smiles": "C[C@@H]1CC[C@H]2[C@@H](C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man",
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        "aliases": [
            "Name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man",
            "MetaCyc: CPD-20116"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -693.72,
        "deltagerr": 6.03,
        "formula": "C24H42O21",
        "id": "cpd32182",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.583,
        "name": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man",
        "notes": [
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        "pka": "1:30:14.63;1:32:14.15;1:33:12.89;1:34:12.53;1:35:13.26;1:36:13.74;1:37:12.07;1:38:11.24",
        "pkb": "1:30:-3.65;1:32:-3.68;1:33:-3.69;1:34:-3.69;1:35:-3.69;1:36:-3.94;1:37:-3.95;1:38:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3[C@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]propanoate",
            "MetaCyc: CPD-17556"
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        "comprised_of": null,
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        "deltagerr": 1.81,
        "formula": "C9H15NO3",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.222,
        "name": "(2S)-2-amino-3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]propanoate",
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            "EQU"
        ],
        "pka": "1:11:17.32;1:12:2.42",
        "pkb": "1:10:9.51;1:11:-1.78",
        "smiles": "[NH3+][C@@H](C[C@@H]1C=C[C@H](O)CC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-L-quinovosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-L-quinovosamine",
            "MetaCyc: CPD-15681"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd32184",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "N-acetyl-beta-L-quinovosamine",
        "notes": [
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            "EQU"
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        "pka": "1:9:12.89;1:11:13.57;1:12:14.52;1:13:11.63",
        "pkb": "1:10:-1.57;1:11:-3.60;1:12:-3.52;1:13:-4.23;1:14:-4.52",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-imidazole",
            "MetaCyc: CPD-19703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.44,
        "deltagerr": 1.31,
        "formula": "C3H4N2",
        "id": "cpd32185",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 68.078,
        "name": "4H-imidazole",
        "notes": [
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        "pka": "1:2:14.46",
        "pkb": "1:4:4.21;1:5:-7.24",
        "smiles": "C1=NC=NC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "crystal violet",
        "abstract_compound": null,
        "aliases": [
            "Name: crystal violet",
            "MetaCyc: CPD-20944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H30ClN3",
        "id": "cpd32186",
        "inchikey": "ZXJXZNDDNMQXFV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.985,
        "name": "crystal violet",
        "notes": [
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        "pka": "2:1:-7.00",
        "pkb": "1:27:4.83;1:28:4.21",
        "smiles": "CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine",
            "MetaCyc: CPD-20861"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -287.77,
        "deltagerr": 3.45,
        "formula": "C38H76NO8P",
        "id": "cpd32187",
        "inchikey": "UIXXHROAQSBBOV-PSXMRANNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.994,
        "name": "1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:1.86",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-4'-methoxycyclopenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-4'-methoxycyclopenin; (-)-4'-methoxycyclopenine",
            "MetaCyc: CPD-18301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -46.94,
        "deltagerr": 4.17,
        "formula": "C18H16N2O4",
        "id": "cpd32188",
        "inchikey": "SWIRFBNCYVYLDV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.335,
        "name": "(-)-4'-methoxycyclopenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:11.49",
        "pkb": "1:21:-2.73;1:23:-4.78;1:24:-5.83",
        "smiles": "COc1ccc(C2OC23C(=O)Nc2ccccc2C(=O)N3C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (chloroacetyl)carbamate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (chloroacetyl)carbamate; AGM-1470; DRG-0148; O-(chloroacetylcarbamoyl)fumagillol; TNP-470",
            "MetaCyc: CPD-19224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.48,
        "deltagerr": 5.01,
        "formula": "C19H28ClNO6",
        "id": "cpd32189",
        "inchikey": "MSHZHSPISPJWHW-PVDLLORBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 401.886,
        "name": "(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (chloroacetyl)carbamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.71",
        "pkb": "1:24:-3.71;1:25:-4.20;1:27:-4.68",
        "smiles": "CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-ipsenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-ipsenol",
            "MetaCyc: CPD-15930"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 183.38,
        "deltagerr": 0.91,
        "formula": "C10H18O",
        "id": "cpd32190",
        "inchikey": "RHAXCOKCIAVHPB-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.252,
        "name": "(-)-ipsenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.12",
        "pkb": "1:11:-1.00",
        "smiles": "C=CC(=C)C[C@H](O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-2,4,6-trideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-2,4,6-trideoxy-D-glucose; aldehydo bacillosamine",
            "MetaCyc: CPD-20924"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -100.94,
        "deltagerr": 0.79,
        "formula": "C6H15N2O3",
        "id": "cpd32191",
        "inchikey": "UOKKJQVOZSYEJM-JGWLITMVSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.204,
        "name": "2,4-diamino-2,4,6-trideoxy-D-glucose",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.07;1:10:14.98;1:11:13.73",
        "pkb": "1:7:5.73;1:8:8.61;1:9:-7.74;1:10:-2.87;1:11:-3.34",
        "smiles": "C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-mannopyranose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-mannopyranose 6-phosphate; beta-D-mannose-6-P",
            "MetaCyc: CPD-15711"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.34,
        "deltagerr": 0.28,
        "formula": "C6H11O9P",
        "id": "cpd32192",
        "inchikey": "NBSCHQHZLSJFNQ-RWOPYEJCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "beta-D-mannopyranose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.69;1:8:14.90;1:9:13.62;1:10:11.30;1:12:1.22;1:13:6.25",
        "pkb": "1:7:-3.65;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:15:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chondrochloren A",
        "abstract_compound": null,
        "aliases": [
            "Name: chondrochloren A",
            "MetaCyc: CPD-18432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.07,
        "deltagerr": 2.2,
        "formula": "C27H40ClNO7",
        "id": "cpd32193",
        "inchikey": "FYBGSKAWXCBCIQ-WRUBCGJGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.068,
        "name": "chondrochloren A",
        "notes": [
            "GC"
        ],
        "pka": "1:26:17.46;1:29:13.83;1:30:7.91;1:31:14.62;1:33:12.77",
        "pkb": "1:30:-6.72;1:31:-3.01;1:33:-3.70;1:35:-3.89;1:36:-4.49",
        "smiles": "CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/C(OC)[C@@H](O)C(OC)C(=O)N/C=C\\c1ccc(O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-2-decyl-3-hydroxytetradecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-decyl-3-hydroxytetradecanoate",
            "MetaCyc: CPD-19858"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -90.96,
        "deltagerr": 1.72,
        "formula": "C24H47O3",
        "id": "cpd32194",
        "inchikey": "NRUVALJAGRJLKU-PKTZIBPZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.633,
        "name": "(2R,3S)-2-decyl-3-hydroxytetradecanoate",
        "notes": [
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        ],
        "pka": "1:25:14.97;1:27:4.79",
        "pkb": "1:25:-2.93",
        "smiles": "CCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-demethyl-blasticidin S",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-demethyl-blasticidin S",
            "MetaCyc: CPD-17169"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 237.13,
        "deltagerr": 2.39,
        "formula": "C22H36N9O6",
        "id": "cpd32195",
        "inchikey": "RSZJHALJPKKPAQ-PUMWCKSCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.583,
        "name": "L-leucyl-demethyl-blasticidin S",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:13.57;1:35:3.04",
        "pkb": "1:23:8.40;1:25:11.95;1:27:-0.97;1:30:4.23",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCNC(N)=[NH2+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protodioscin",
        "abstract_compound": null,
        "aliases": [
            "Name: protodioscin",
            "MetaCyc: CPD-15469"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -657.73,
        "deltagerr": 10.24,
        "formula": "C51H84O22",
        "id": "cpd32196",
        "inchikey": "LVTJOONKWUXEFR-UVPJVILJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1049.211,
        "name": "protodioscin",
        "notes": [
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        "pka": "1:57:14.40;1:58:13.95;1:59:13.55;1:60:12.64;1:61:12.30;1:62:11.96;1:63:13.06;1:64:11.51",
        "pkb": "1:57:-3.68;1:58:-3.68;1:59:-3.68;1:60:-3.95;1:61:-3.95;1:62:-3.95;1:63:-3.69;1:64:-4.18",
        "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@](O)(CC[C@@H](C)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)C7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methyloctanoate",
            "MetaCyc: CPD-21089"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -115.26,
        "deltagerr": 0.54,
        "formula": "C9H17O3",
        "id": "cpd32197",
        "inchikey": "GUXUIBFKSWOPEY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.231,
        "name": "3-hydroxy-4-methyloctanoate",
        "notes": [
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        "pka": "1:10:14.98;1:12:4.90",
        "pkb": "1:10:-2.93",
        "smiles": "CCCCC(C)C(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(L-glutamyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-glutamyl)adenylate; L-glutamyl-AMP; L-glutamyl-adenylate",
            "MetaCyc: CPD-20105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -368.18,
        "deltagerr": 3.08,
        "formula": "C15H20N6O10P",
        "id": "cpd32198",
        "inchikey": "KQRQKNUGLKGTSJ-LTOLZBHSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.331,
        "name": "(L-glutamyl)adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:2.73;1:24:13.98;1:25:12.46;1:28:0.77",
        "pkb": "1:16:7.41;1:18:4.95;1:19:-7.46;1:20:-1.06;1:24:-3.67;1:25:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "luteolinidin 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: luteolinidin 5-O-glucoside",
            "MetaCyc: CPD-15269"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H21O10",
        "id": "cpd32199",
        "inchikey": "RXQNESSHTIRLBK-YMQHIKHWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.383,
        "name": "luteolinidin 5-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:23:6.83;1:24:8.14;1:25:11.59;1:26:13.21;1:27:14.42;1:28:12.31",
        "pkb": "1:22:-2.98;1:23:-5.91;1:24:-6.38;1:25:-6.34;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:31:-4.40",
        "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)ccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dodecyl-4-tridecyloxetan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dodecyl-4-tridecyloxetan-2-one",
            "MetaCyc: CPD-19851"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.36,
        "deltagerr": 2.22,
        "formula": "C28H54O2",
        "id": "cpd32200",
        "inchikey": "AIWXFDRAKAMVRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.733,
        "name": "3-dodecyl-4-tridecyloxetan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:29:-7.11",
        "smiles": "CCCCCCCCCCCCCC1OC(=O)C1CCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-saturated C55 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-saturated C55 dolichol phosphate; omega-saturated dolichol-11 phosphate",
            "MetaCyc: CPD-17858"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 913.43,
        "deltagerr": 5.81,
        "formula": "C55H93O4P",
        "id": "cpd32201",
        "inchikey": "KTGSDHZXAKCYHM-LSTWDCEHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 849.311,
        "name": "omega-saturated C55 dolichol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:1.80;1:57:6.82",
        "pkb": "",
        "smiles": "C/C(=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-])CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(citryl)-N-(3-aminopropyl)-N-hydroxyacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (citryl)-N-(3-aminopropyl)-N-hydroxyacetamide",
            "MetaCyc: CPD-21028"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -288.13,
        "deltagerr": 1.61,
        "formula": "C11H16N2O8",
        "id": "cpd32202",
        "inchikey": "IEYMXLHSYZXXQF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.256,
        "name": "(citryl)-N-(3-aminopropyl)-N-hydroxyacetamide",
        "notes": [
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        ],
        "pka": "1:12:15.52;1:16:5.37;1:19:3.38;1:20:13.66;1:21:8.40",
        "pkb": "1:15:-2.19;1:20:-4.17;1:21:-5.69",
        "smiles": "CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-carboxy-13-deoxydaunorubicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-carboxy-13-deoxydaunorubicin",
            "MetaCyc: CPD-15740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -295.25,
        "deltagerr": 4.43,
        "formula": "C28H31NO11",
        "id": "cpd32203",
        "inchikey": "ROYGEIBVSIXOBH-WPHYHGIVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.553,
        "name": "10-carboxy-13-deoxydaunorubicin",
        "notes": [
            "GC"
        ],
        "pka": "1:30:13.54;1:33:8.00;1:34:9.42;1:36:2.79;1:37:14.44",
        "pkb": "1:29:10.03;1:30:-3.40;1:33:-5.68;1:34:-5.66;1:37:-3.23;1:39:-5.26;1:40:-4.34",
        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2C1C(=O)[O-])C(=O)c1cccc(OC)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiocoraline",
        "abstract_compound": null,
        "aliases": [
            "Name: thiocoraline",
            "MetaCyc: CPD-18540"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H56N10O12S6",
        "id": "cpd32204",
        "inchikey": "UPGGKUQISSWRJJ-XLTUSUNSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1157.39,
        "name": "thiocoraline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:10.76;1:50:11.37;1:53:15.64;1:54:16.25;1:59:7.73;1:60:8.33",
        "pkb": "1:51:2.11;1:52:1.51;1:59:-5.77;1:60:-5.77",
        "smiles": "CSC[C@@H]1C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@@H]2CSSC[C@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@@H](NC(=O)c1nc3ccccc3cc1O)CSC(=O)[C@@H](CSC)N(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol; beta-D-galactopyranoside, (2R)-3-hydroxy-2-[(1-oxohexadecyl)oxy]propyl; sn-1-lyso-2-16:0-MGDG; sn-1-lyso-2-16:0-monogalactosyldiacylglycerol",
            "MetaCyc: CPD-15833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 180.24,
        "deltagerr": 1.48,
        "formula": "C25H48O9",
        "id": "cpd32205",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.649,
        "name": "2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:14.67;1:27:15.16;1:29:14.21;1:30:13.18;1:31:12.21",
        "pkb": "1:26:-2.98;1:27:-2.98;1:28:-7.06;1:29:-3.65;1:30:-3.68;1:31:-3.95;1:32:-4.07;1:34:-4.94",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GSSO2-",
        "abstract_compound": null,
        "aliases": [
            "Name: GSSO2-; S-sulfinatoglutathione",
            "MetaCyc: CPD-17866"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H15N3O8S2",
        "id": "cpd32206",
        "inchikey": "QUBUTNSZZFICHL-WDSKDSINSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.364,
        "name": "GSSO2-",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.19;1:13:11.99;1:16:3.36;1:19:1.37;1:21:2.18",
        "pkb": "1:11:9.31;1:14:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSS(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-beta-L-rhamnosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-beta-L-rhamnosamine",
            "MetaCyc: CPD-15645"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -465.44,
        "deltagerr": 1.4,
        "formula": "C17H25N3O16P2",
        "id": "cpd32207",
        "inchikey": "INJACODUUNZJCO-YIEDRTRZSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.342,
        "name": "UDP-N-acetyl-beta-L-rhamnosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.07;1:19:9.70;1:23:13.95;1:24:13.14;1:25:14.57;1:26:12.62;1:29:3.18;1:31:1.74",
        "pkb": "1:23:-3.60;1:24:-3.66;1:25:-3.52;1:26:-3.79",
        "smiles": "CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-[4-(2-methylpropyl)phenyl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-[4-(2-methylpropyl)phenyl]propanoate; (S)-ibuprofen",
            "MetaCyc: CPD-15516"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 124.34,
        "deltagerr": 0.9,
        "formula": "C13H17O2",
        "id": "cpd32208",
        "inchikey": "HEFNNWSXXWATRW-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.276,
        "name": "(2S)-2-[4-(2-methylpropyl)phenyl]propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.85",
        "pkb": "",
        "smiles": "CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pelargonidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: pelargonidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
            "MetaCyc: CPD-15287"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H23O14",
        "id": "cpd32209",
        "inchikey": "MTZMEPTUCWLNRV-FOQZLENISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.448,
        "name": "pelargonidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:8.45;1:27:7.54;1:28:6.40;1:29:14.00;1:31:13.15;1:32:14.81;1:33:12.19;1:35:3.13",
        "pkb": "1:26:-5.58;1:27:-5.87;1:28:-5.97;1:29:-3.91;1:31:-3.65;1:32:-3.68;1:33:-3.95",
        "smiles": "O=C(C[C@@H](O)C(=O)[O-])OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "netilmycin 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: netilmycin 2''-phosphate",
            "MetaCyc: CPD-18053"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 35.73,
        "deltagerr": 3.32,
        "formula": "C21H45N5O10P",
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        "inchikey": "OSJVQLVTXRKQCU-SRMZGXPFSA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.588,
        "name": "netilmycin 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:13.11;1:29:0.46;1:31:5.49",
        "pkb": "1:22:7.27;1:23:9.01;1:24:8.53;1:25:9.96;1:26:9.46;1:27:-3.63",
        "smiles": "CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asp-Leu",
        "abstract_compound": null,
        "aliases": [
            "Name: Asp-Leu; L-aspartyl-L-leucine",
            "MetaCyc: CPD-20372"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.48,
        "deltagerr": 0.72,
        "formula": "C10H17N2O5",
        "id": "cpd32211",
        "inchikey": "ZVDPYSVOZFINEE-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.255,
        "name": "Asp-Leu",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.62;1:13:4.04;1:16:3.33",
        "pkb": "1:11:8.53;1:15:-4.74",
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-oxocucurbitadienol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-oxocucurbitadienol; 3beta-hydroxycucurbita-7,24-dien-11-one",
            "MetaCyc: CPD-20418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.36,
        "deltagerr": 9.47,
        "formula": "C30H48O2",
        "id": "cpd32212",
        "inchikey": "GBFPAYOKITZRAZ-XALYZVBKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.708,
        "name": "11-oxocucurbitadienol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.41",
        "pkb": "1:31:-0.87;1:32:-7.50",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(thiiran-2-yl)acetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(thiiran-2-yl)acetonitrile",
            "MetaCyc: CPD-19502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.26,
        "deltagerr": 5.22,
        "formula": "C4H5NS",
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        "inchikey": "BKIZJNMVTRYGSW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.15,
        "name": "2-(thiiran-2-yl)acetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CCC1CS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-2-hydroxypenta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-hydroxypenta-2,4-dienoate",
            "MetaCyc: CPD-14447"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.75,
        "deltagerr": 0.43,
        "formula": "C5H5O3",
        "id": "cpd32214",
        "inchikey": "VHTQQDXPNUTMNB-ARJAWSKDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.093,
        "name": "(2Z)-2-hydroxypenta-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.17;1:7:3.63",
        "pkb": "1:6:-5.94",
        "smiles": "C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranuronic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranuronic acid; alpha-D-glucuronate; alpha-D-glucuronic acid",
            "MetaCyc: CPD-14488"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.56,
        "deltagerr": 0.29,
        "formula": "C6H9O7",
        "id": "cpd32215",
        "inchikey": "AEMOLEFTQBMNLQ-WAXACMCWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.133,
        "name": "alpha-D-glucopyranuronic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.73;1:7:19.98;1:8:14.92;1:9:13.66;1:11:3.21;1:12:11.31",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.94;1:12:-4.40;1:13:-4.45",
        "smiles": "O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-phenylpropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-phenylpropanoate; (S)-2-phenylpropionate; (S)-2-phenylpropionic acid",
            "MetaCyc: CPD-19608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.68,
        "deltagerr": 0.62,
        "formula": "C9H9O2",
        "id": "cpd32216",
        "inchikey": "YPGCWEMNNLXISK-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.169,
        "name": "(2S)-2-phenylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.59",
        "pkb": "",
        "smiles": "C[C@H](C(=O)[O-])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a nascent peptidoglycan with L,D cross links (meso-diaminopimelate containing)",
        "abstract_compound": null,
        "aliases": [
            "Name: a nascent peptidoglycan with L,D cross links (meso-diaminopimelate containing)",
            "MetaCyc: CPD-17947"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C126H196N13O46P2R3",
        "id": "cpd32217",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a nascent peptidoglycan with L,D cross links (meso-diaminopimelate containing)",
        "notes": [
            "GC"
        ],
        "pka": "1:161:4.32;1:163:1.51;1:165:3.90;1:166:3.58;1:168:3.26;1:172:2.86;1:174:2.09",
        "pkb": "1:127:9.53",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O*)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](NC(=O)[C@H](CCC[C@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]3NC(C)=O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]2NC(C)=O)C(=O)[O-])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)",
            "MetaCyc: CPD-18373"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -388.88,
        "deltagerr": 3.28,
        "formula": "C39H74O10P",
        "id": "cpd32218",
        "inchikey": "JWIOKCJPLNKYBQ-IUMVPMKHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 733.981,
        "name": "phosphatidylglycerol (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:15.57;1:41:13.64;1:45:1.89",
        "pkb": "1:40:-2.97;1:41:-3.39;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-mercaptovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-mercaptovalerate; 3-mercaptovaleric acid",
            "MetaCyc: CPD-16591"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.05,
        "deltagerr": 0.87,
        "formula": "C5H9O2S",
        "id": "cpd32219",
        "inchikey": "PTPQZNNAUUSACC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.185,
        "name": "3-mercaptovalerate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.80;1:8:10.08",
        "pkb": "",
        "smiles": "CCC(S)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylethylglucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylethylglucosinolate",
            "MetaCyc: CPD-19507"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -257.37,
        "deltagerr": 3.75,
        "formula": "C15H20NO9S2",
        "id": "cpd32220",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.444,
        "name": "2-phenylethylglucosinolate",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:17:15.06;1:18:13.33;1:19:14.45;1:20:12.45;1:21:-3.47",
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        "smiles": "O=S(=O)([O-])O/N=C(\\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-tabtoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-tabtoxin; wild fire toxin",
            "MetaCyc: CPD-20753"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.76,
        "deltagerr": 1.14,
        "formula": "C11H19N3O6",
        "id": "cpd32221",
        "inchikey": "BFSBNVPBVGFFCF-WDOVLDDZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.288,
        "name": "beta-tabtoxin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.70;1:14:12.48;1:15:14.92;1:18:3.32;1:20:13.39",
        "pkb": "1:12:7.84;1:15:-2.95;1:16:-3.82;1:20:-3.87",
        "smiles": "C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CC[C@]1(O)CNC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid; 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid; N6022",
            "MetaCyc: CPD-19977"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 53.71,
        "deltagerr": 2.97,
        "formula": "C24H21N4O3",
        "id": "cpd32222",
        "inchikey": "YVPGZQLRPAGKLA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.455,
        "name": "2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.06;1:29:4.67",
        "pkb": "1:26:6.07;1:31:-0.05",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Ara2-Hyp",
        "abstract_compound": null,
        "aliases": [
            "Name: Ara2-Hyp; beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-hydroxyproline",
            "MetaCyc: CPD-15096"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 2.22,
        "formula": "C15H25NO11",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 395.363,
        "name": "Ara2-Hyp",
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            "GC",
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        "pka": "1:17:15.03;1:18:14.49;1:19:13.82;1:20:12.99;1:21:12.20;1:22:1.15",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid A (Thermomonas hydrothermalis)",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid A (Thermomonas hydrothermalis)",
            "MetaCyc: CPD-21370"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1404.94,
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        "linked_compound": null,
        "mass": 1922.177,
        "name": "lipid A (Thermomonas hydrothermalis)",
        "notes": [
            "GC"
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        "pka": "1:83:19.95;1:84:19.35;1:91:12.46;1:92:11.88;1:109:2.89;1:112:3.48;1:114:1.71;1:116:1.09",
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        "smiles": "CCCCCCCCCCC(=O)O[C@H](CCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-oxo-9Z-octadec-9-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-oxo-9Z-octadec-9-enoyl-CoA; 18-oxo-octadec-9-enoyl-CoA; 18-oxo-oleoyl-CoA",
            "MetaCyc: CPD-17623"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -152.47,
        "deltagerr": 2.68,
        "formula": "C39H62N7O18P3S",
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        "inchikey": "WHOASQMNRGOGJB-UTNXWDCOSA-J",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.936,
        "name": "18-oxo-9Z-octadec-9-enoyl-CoA",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
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        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "preaspyridone A",
        "abstract_compound": null,
        "aliases": [
            "Name: preaspyridone A",
            "MetaCyc: CPD-17150"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.09,
        "deltagerr": 1.79,
        "formula": "C19H24NO4",
        "id": "cpd32226",
        "inchikey": "YMUZLHMCRRJFQV-AVERBVTBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.403,
        "name": "preaspyridone A",
        "notes": [
            "GC"
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        "pka": "1:15:13.44;1:20:16.25;1:21:9.50;1:23:3.95",
        "pkb": "1:21:-5.96;1:23:-6.85;1:24:-1.30",
        "smiles": "CCC(C)C[C@H](C)C(=O)C1=C([O-])C(Cc2ccc(O)cc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "baumannoferrin A",
        "abstract_compound": null,
        "aliases": [
            "Name: baumannoferrin A",
            "MetaCyc: CPD-21009"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -411.61,
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        "formula": "C28H41N4O13",
        "id": "cpd32227",
        "inchikey": "GMUQSQFQFFQVEB-CSKARUKUSA-K",
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        "linked_compound": null,
        "mass": 641.651,
        "name": "baumannoferrin A",
        "notes": [
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        "pka": "1:29:15.75;1:30:15.20;1:38:3.26;1:40:3.85;1:42:2.68;1:43:13.44;1:44:12.22;1:45:8.81",
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        "smiles": "CCCCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCC(C(=O)[O-])N1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-2-hydroxypent-2-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-hydroxypent-2-enedioate",
            "MetaCyc: CPD-16852"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -151.39,
        "deltagerr": 0.38,
        "formula": "C5H4O5",
        "id": "cpd32228",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.084,
        "name": "(2Z)-2-hydroxypent-2-enedioate",
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            "EQ",
            "EQU"
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        "pka": "1:6:11.83;1:8:3.97;1:10:2.99",
        "pkb": "1:6:-6.26",
        "smiles": "O=C([O-])C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-amino-6-hexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-amino-6-hexanol; 6-amino-1-hexanol; 6-aminohexan-1-ol; 6-aminohexanol; 6-hydroxyhexylamine; aminohexyl alcohol",
            "MetaCyc: CPD-16893"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.33,
        "deltagerr": 0.55,
        "formula": "C6H16NO",
        "id": "cpd32229",
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        "mass": 118.198,
        "name": "1-amino-6-hexanol",
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            "EQU"
        ],
        "pka": "1:8:16.84",
        "pkb": "1:7:10.21;1:8:-1.99",
        "smiles": "[NH3+]CCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl-mercaptopropanoate",
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        "aliases": [
            "Name: methyl-mercaptopropanoate",
            "MetaCyc: CPD-16950"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 4.94,
        "deltagerr": 0.94,
        "formula": "C4H8O2S",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.166,
        "name": "methyl-mercaptopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:10.11",
        "pkb": "1:5:-7.03",
        "smiles": "COC(=O)CCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C100 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C100 dolichol diphosphate; dolichol-20 diphosphate",
            "MetaCyc: CPD-17847"
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        "charge": -2,
        "comprised_of": null,
        "deltag": 1641.9,
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        "id": "cpd32231",
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        "linked_compound": null,
        "mass": 1539.331,
        "name": "C100 dolichol diphosphate",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:101:1.78;1:102:7.42;1:104:3.22",
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        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-FAD",
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        "aliases": [
            "Name: 6-hydroxy-FAD",
            "MetaCyc: CPD-17759"
        ],
        "charge": -3,
        "comprised_of": null,
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        "mass": 798.532,
        "name": "6-hydroxy-FAD",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-deoxyisoguanosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-deoxyisoguanosine; 2-oxo-2'-deoxyadenosine",
            "MetaCyc: CPD-16020"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.65,
        "deltagerr": 0.83,
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        "mass": 267.244,
        "name": "2'-deoxyisoguanosine",
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        "pka": "1:14:10.63;1:16:14.79;1:17:13.89",
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        "smiles": "Nc1nc(=O)[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,9,13,17-tetramethyloctadeca-2,4,8,12,16-pentaenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,9,13,17-tetramethyloctadeca-2,4,8,12,16-pentaenal",
            "MetaCyc: CPD-21191"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 94.3,
        "deltagerr": 2.33,
        "formula": "C22H34O",
        "id": "cpd32234",
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        "mass": 314.51,
        "name": "5,9,13,17-tetramethyloctadeca-2,4,8,12,16-pentaenal",
        "notes": [
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        "pka": "",
        "pkb": "1:23:-4.18",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-demethoxy-aclacinomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-demethoxy-aclacinomycin A",
            "MetaCyc: CPD-15785"
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        "comprised_of": null,
        "deltag": -374.39,
        "deltagerr": 5.91,
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        "linked_compound": null,
        "mass": 797.852,
        "name": "15-demethoxy-aclacinomycin A",
        "notes": [
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        "pka": "1:11:18.74;1:44:8.27;1:45:13.80;1:48:7.55;1:50:2.89;1:51:14.49",
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        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced coenzyme F420-8",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced coenzyme F420-8; reduced factor F420-8",
            "MetaCyc: CPD-19644"
        ],
        "charge": -10,
        "comprised_of": null,
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        "mass": 1540.228,
        "name": "reduced coenzyme F420-8",
        "notes": [
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        "pka": "1:87:3.48;1:89:3.25;1:91:4.38;1:93:3.99;1:95:3.72;1:97:2.98;1:99:2.62;1:104:1.73",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-dehydroxymelleolide D",
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        "aliases": [
            "Name: 10-dehydroxymelleolide D",
            "MetaCyc: CPD-20196"
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        "mass": 466.958,
        "name": "10-dehydroxymelleolide D",
        "notes": [
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        "pka": "1:26:15.21;1:27:9.33;1:29:14.11;1:30:12.89",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "lolitrem E",
        "abstract_compound": null,
        "aliases": [
            "Name: lolitrem E",
            "MetaCyc: CPD-17203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "XERCMAQJPCQQAO-ZQTVSYDPSA-N",
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        "linked_compound": null,
        "mass": 687.915,
        "name": "lolitrem E",
        "notes": [
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        "pka": "1:30:15.59;1:43:16.89;1:45:12.79;1:46:13.41",
        "pkb": "1:45:-3.66;1:46:-3.60;1:47:-3.63;1:48:-4.44;1:49:-4.88;1:50:-4.07",
        "smiles": "CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccc7c(c6c5C[C@@H]4CC[C@@]3(O)C23OC3C1O)CC1C(C7=O)C(C)(C)OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1E,3S,4Z)-7-amino-1-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}hepta-1,4-dien-3-ol",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-19930"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.2,
        "deltagerr": 2.38,
        "formula": "C12H20NO2",
        "id": "cpd32239",
        "inchikey": "DGNXMEQCKQRRCB-NIPRIBPZSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.295,
        "name": "(1E,3S,4Z)-7-amino-1-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}hepta-1,4-dien-3-ol",
        "notes": [
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        ],
        "pka": "1:14:14.53",
        "pkb": "1:13:10.17;1:14:-3.00;1:15:-4.26",
        "smiles": "C/C=C/C1OC1/C=C/[C@@H](O)/C=C\\CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7,11-trimethyl-2,6,10-dodecatrienyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,11-trimethyl-2,6,10-dodecatrienyl acetate; farnesyl acetate",
            "MetaCyc: CPD-18484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 271.52,
        "deltagerr": 1.82,
        "formula": "C17H28O2",
        "id": "cpd32240",
        "inchikey": "ZGIGZINMAOQWLX-NCZFFCEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.407,
        "name": "3,7,11-trimethyl-2,6,10-dodecatrienyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:18:-7.00",
        "smiles": "CC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-apo-11-carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-apo-11-carotenal; beta-ionylideneacetaldehyde",
            "MetaCyc: CPD-21224"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.02,
        "deltagerr": 1.71,
        "formula": "C15H22O",
        "id": "cpd32241",
        "inchikey": "OPSSCPNCFKJCFR-ANKZSMJWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.338,
        "name": "beta-apo-11-carotenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-4.08",
        "smiles": "CC1=C(/C=C/C(C)=C/C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-5-methyl-benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-5-methyl-benzoate; 3-hydroxy-5-methyl-benzoic acid",
            "MetaCyc: CPD-18275"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.76,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd32242",
        "inchikey": "CFXOUQXGRQXUSE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.141,
        "name": "3-hydroxy-5-methyl-benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.67;1:10:3.85",
        "pkb": "1:9:-6.01",
        "smiles": "Cc1cc(O)cc(C(=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-Val",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Val; L-isoleucyl-L-valine",
            "MetaCyc: CPD-20379"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.46,
        "deltagerr": 0.92,
        "formula": "C11H22N2O3",
        "id": "cpd32243",
        "inchikey": "BCXBIONYYJCSDF-CIUDSAMLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.306,
        "name": "Ile-Val",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.91;1:15:4.06",
        "pkb": "1:12:8.51;1:14:-3.26",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amarouciaxanthin A",
        "abstract_compound": null,
        "aliases": [
            "Name: amarouciaxanthin A",
            "MetaCyc: CPD-20691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H54O5",
        "id": "cpd32244",
        "inchikey": "NBAOGGCOLYTLDU-XFULSKPLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.864,
        "name": "amarouciaxanthin A",
        "notes": [
            "GC"
        ],
        "pka": "1:42:15.28;1:44:14.16;1:45:13.46",
        "pkb": "1:41:-5.78;1:42:-2.74;1:43:-4.65;1:44:-3.20;1:45:-3.41",
        "smiles": "CC1=CC(=O)CC(C)(C)C1(O)CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)C=C=C1C(C)(C)CC(O)CC1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1-palmitoyl-2-myristoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1-palmitoyl-2-myristoylglycerol",
            "MetaCyc: CPD-18391"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 106.24,
        "deltagerr": 3.03,
        "formula": "C42H75N3O15P2",
        "id": "cpd32245",
        "inchikey": "MWEWPNQHSHYEQH-HUKRWTLJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.013,
        "name": "CDP-1-palmitoyl-2-myristoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:19.22;1:48:14.03;1:49:12.56;1:52:3.20;1:54:1.82",
        "pkb": "1:44:4.34;1:46:-7.04;1:48:-3.66;1:49:-3.79;1:59:-4.79",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-phenylhexane-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-phenylhexane-2,5-dione",
            "MetaCyc: CPD-17001"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.07,
        "deltagerr": 0.85,
        "formula": "C12H14O2",
        "id": "cpd32246",
        "inchikey": "FXPCGHUTBCPZHN-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.241,
        "name": "(R)-phenylhexane-2,5-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.50;1:12:14.77",
        "pkb": "1:13:-7.06;1:14:-7.72",
        "smiles": "CC(=O)C[C@@H](C(C)=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-methylmyristoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-methylmyristoyl-CoA",
            "MetaCyc: CPD-19077"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -166.65,
        "deltagerr": 2.4,
        "formula": "C36H60N7O17P3S",
        "id": "cpd32247",
        "inchikey": "KJEFZXSIQKASDI-YFHVBOCQSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 987.888,
        "name": "(2S)-2-methylmyristoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:40:4.89;1:41:-7.46;1:42:-1.06;1:45:-3.87",
        "smiles": "CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-mercapto-1-hexanol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-mercapto-1-hexanol acetate; 3-mercaptohexyl acetate; 3-sulfanylhexyl acetate; 3-thiohexyl acetate",
            "MetaCyc: CPD-21240"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.11,
        "deltagerr": 1.04,
        "formula": "C8H16O2S",
        "id": "cpd32248",
        "inchikey": "JUCARGIKESIVLB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.273,
        "name": "3-mercapto-1-hexanol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.05",
        "pkb": "1:9:-6.99",
        "smiles": "CCCC(S)CCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12E)-hexadecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12E)-hexadecadienoyl-CoA",
            "MetaCyc: CPD-17414"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.99,
        "deltagerr": 2.66,
        "formula": "C37H58N7O17P3S",
        "id": "cpd32249",
        "inchikey": "CQXSJFXWARGOBE-DIBTWYIESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 997.883,
        "name": "(9Z,12E)-hexadecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCC/C=C/C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-N-(2,6-diethylphenyl)-N-(isopropoxymethyl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-N-(2,6-diethylphenyl)-N-(isopropoxymethyl)acetamide; propisochlor",
            "MetaCyc: CPD-18954"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 205.29,
        "deltagerr": 1.99,
        "formula": "C16H24ClNO2",
        "id": "cpd32250",
        "inchikey": "CHAOBIBLXFPGKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.824,
        "name": "2-chloro-N-(2,6-diethylphenyl)-N-(isopropoxymethyl)acetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.60",
        "pkb": "1:19:-6.46;1:20:-4.25",
        "smiles": "CCc1cccc(CC)c1N(COC(C)C)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-S-cysteinyldopa",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-S-cysteinyldopa",
            "MetaCyc: CPD-20260"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.74,
        "deltagerr": 1.42,
        "formula": "C12H16N2O6S",
        "id": "cpd32251",
        "inchikey": "IAGPESOLVJAEAG-BQBZGAKWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.328,
        "name": "2-S-cysteinyldopa",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.65;1:16:9.73;1:17:1.93;1:19:1.20",
        "pkb": "1:13:9.22;1:14:8.71;1:15:-6.02;1:16:-6.17",
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c(O)c1SC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4,5,6-pentachlorocyclohexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4,5,6-pentachlorocyclohexanol; PCHL",
            "MetaCyc: CPD-21373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.78,
        "deltagerr": 3.57,
        "formula": "C6H7Cl5O",
        "id": "cpd32252",
        "inchikey": "DOMHZVJNLCAZSA-QWBQGLJISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.386,
        "name": "2,3,4,5,6-pentachlorocyclohexanol",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.09",
        "pkb": "1:12:-3.63",
        "smiles": "O[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-(9Z)-octadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-(9Z)-octadecenoyl-CoA; 3-oxo-18:1-delta9-CoA; 3-oxo-9-cis-octadecenoyl-CoA",
            "MetaCyc: CPD-19169"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -153.86,
        "deltagerr": 2.66,
        "formula": "C39H62N7O18P3S",
        "id": "cpd32253",
        "inchikey": "AVEYYKDEKGJVBU-BPMMELMSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.936,
        "name": "3-oxo-(9Z)-octadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:10.12;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06",
        "smiles": "CCCCCCCC/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dipalmitoyl-phosphatidyl-N-dimethylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dipalmitoyl-phosphatidyl-N-dimethylethanolamine; phosphatidyl-N-dimethylethanolamine (dihexadecanoyl, n-C16:0)",
            "MetaCyc: CPD-17315"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -326.78,
        "deltagerr": 3.22,
        "formula": "C39H78NO8P",
        "id": "cpd32254",
        "inchikey": "SKWDCOTXHWCSGS-DIPNUNPCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 720.021,
        "name": "1,2-dipalmitoyl-phosphatidyl-N-dimethylethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:44:1.86",
        "pkb": "1:40:9.09;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urolithin B 3-O-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: urolithin B 3-O-glucuronide",
            "MetaCyc: CPD-20722"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -247.21,
        "deltagerr": 3.16,
        "formula": "C19H15O9",
        "id": "cpd32255",
        "inchikey": "MHBWCULXQBVPQT-KSPMYQCISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.322,
        "name": "urolithin B 3-O-glucuronide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:19.80;1:20:14.76;1:21:13.27;1:22:12.22;1:23:3.19",
        "pkb": "1:20:-3.69;1:21:-3.73;1:22:-3.95;1:25:-7.07;1:26:-5.37;1:28:-4.34",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2ccccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxyteasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxyteasterone",
            "MetaCyc: CPD-17421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.92,
        "deltagerr": 7.21,
        "formula": "C28H50O4",
        "id": "cpd32256",
        "inchikey": "QQPPQQNYVDYNAA-QJZSHHPBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.701,
        "name": "6-hydroxyteasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:15.58;1:30:15.09;1:31:14.61;1:32:13.62",
        "pkb": "1:29:-2.69;1:30:-2.83;1:31:-3.25;1:32:-3.26",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-hydroxyfenbendazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-hydroxyfenbendazole; methyl [5-(4-hydroxyphenylsulfanyl)-1H-benzimidazol-2-yl]carbamate",
            "MetaCyc: CPD-20525"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.48,
        "deltagerr": 2.31,
        "formula": "C15H13N3O3S",
        "id": "cpd32257",
        "inchikey": "KFNQNAKZKBFJAZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.346,
        "name": "4'-hydroxyfenbendazole",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.76;1:18:13.94;1:19:9.09",
        "pkb": "1:17:4.06;1:18:-1.81;1:19:-5.97",
        "smiles": "COC(=O)Nc1nc2cc(Sc3ccc(O)cc3)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nonanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nonanone; nonan-2-one",
            "MetaCyc: CPD-18989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.13,
        "deltagerr": 0.66,
        "formula": "C9H18O",
        "id": "cpd32258",
        "inchikey": "VKCYHJWLYTUGCC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.241,
        "name": "2-nonanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:10:-7.27",
        "smiles": "CCCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-6-mercaptohexanoylthreonine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-6-mercaptohexanoylthreonine phosphate",
            "MetaCyc: CPD-19589"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -177.76,
        "deltagerr": 0.95,
        "formula": "C10H17NO7PS",
        "id": "cpd32259",
        "inchikey": "PRNNQVAYHYUTOD-APPZFPTMSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.281,
        "name": "N-6-mercaptohexanoylthreonine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.32;1:14:3.88;1:16:1.31;1:17:6.42;1:20:10.20",
        "pkb": "1:12:-1.38",
        "smiles": "C[C@@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCCCCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-(indol-3-yl)lactate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-(indol-3-yl)lactate",
            "MetaCyc: CPD-21492"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 32.15,
        "deltagerr": 1.02,
        "formula": "C11H10NO3",
        "id": "cpd32260",
        "inchikey": "XGILAAMKEQUXLS-SNVBAGLBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.205,
        "name": "(R)-3-(indol-3-yl)lactate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.19;1:13:14.15;1:14:4.14",
        "pkb": "1:13:-3.85",
        "smiles": "O=C([O-])[C@H](O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thieno[3,2-b] pyridine-5-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: thieno[3,2-b] pyridine-5-carboxylate; thieno[3,2-b] pyridine-5-carboxylic acid",
            "MetaCyc: CPD-18552"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -35.78,
        "deltagerr": 2.37,
        "formula": "C8H6NO2S",
        "id": "cpd32261",
        "inchikey": "SPUVZMLGQHMUSR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.201,
        "name": "thieno[3,2-b] pyridine-5-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.84;1:11:3.64",
        "pkb": "1:9:1.03",
        "smiles": "O=C([O-])C1=NC2C=CSC2C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetyl T-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetyl T-2; 3-acetyl T-2 toxin; acetyl T-2",
            "MetaCyc: CPD-18415"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H36O10",
        "id": "cpd32262",
        "inchikey": "NOTOVTQRFFVBSB-BLURLISNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.564,
        "name": "3-acetyl T-2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:27:-6.42;1:28:-7.63;1:29:-6.85;1:30:-7.20;1:32:-3.93;1:36:-4.57",
        "smiles": "CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=CC1OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl cobamide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl cobamide 5'-phosphate; phenyl-Cobeta-adenosylcobamide 5'-phosphate",
            "MetaCyc: CPD-20827"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H95CoN16O21P2",
        "id": "cpd32263",
        "inchikey": "PKDDCDGQOQHFCU-SVTOEGCSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1605.482,
        "name": "phenyl cobamide 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:78:12.16;1:79:0.93;1:81:6.27;1:83:1.12;1:107:12.80",
        "pkb": "1:78:-3.98;1:102:4.90;1:103:-7.46;1:104:-1.05;1:107:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@H](Oc8ccccc8)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-carboxy-7-(methylsulfanyl)-2-oxoheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxy-7-(methylsulfanyl)-2-oxoheptanoate; 3-carboxy-7-(methylthio)-2-oxoheptanoate",
            "MetaCyc: CPD-19490"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -59.01,
        "deltagerr": 1.09,
        "formula": "C9H12O5S",
        "id": "cpd32264",
        "inchikey": "XXJZWLKRFPCKLB-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.251,
        "name": "3-carboxy-7-(methylsulfanyl)-2-oxoheptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.10;1:12:4.19;1:14:3.13",
        "pkb": "1:10:-9.95",
        "smiles": "CSCCCCC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apicidin",
        "abstract_compound": null,
        "aliases": [
            "Name: apicidin",
            "MetaCyc: CPD-17957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H49N5O6",
        "id": "cpd32265",
        "inchikey": "JWOGUUIOCYMBPV-TXJPUNCUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.791,
        "name": "apicidin",
        "notes": [
            "GC"
        ],
        "pka": "1:35:11.40;1:36:10.83;1:37:12.12",
        "pkb": "1:41:-5.82;1:42:-4.54;1:43:-3.64;1:44:-2.79",
        "smiles": "CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)C(Cc2cn(OC)c3ccccc23)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mordant Yellow 3",
        "abstract_compound": null,
        "aliases": [
            "Name: Mordant Yellow 3; disodium 2-hydroxy-5-[(E)-(6-sulfonato-2-naphthyl)diazenyl]benzoate",
            "MetaCyc: CPD-21051"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H10N2Na2O6S",
        "id": "cpd32266",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Mordant Yellow 3",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hep",
        "abstract_compound": null,
        "aliases": [
            "Name: Hep; a-HEP-1:5",
            "MetaCyc: A-HEP-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32267",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hep",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(3-oxo-3-phenylpropyl)amino]acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(3-oxo-3-phenylpropyl)amino]acetate",
            "MetaCyc: CPD-16823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 54.53,
        "deltagerr": 1.23,
        "formula": "C11H13NO3",
        "id": "cpd32268",
        "inchikey": "XHSURMJJKAFELI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.221,
        "name": "2-[(3-oxo-3-phenylpropyl)amino]acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.22;1:14:1.55",
        "pkb": "1:12:9.83;1:13:-8.12",
        "smiles": "O=C([O-])C[NH2+]CCC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-carboxy-chondrochloren B",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-carboxy-chondrochloren B",
            "MetaCyc: CPD-18434"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 172.5,
        "deltagerr": 1.88,
        "formula": "C29H43ClNO9",
        "id": "cpd32269",
        "inchikey": "GOTORXHCOMNKGN-KDLMVTMWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.113,
        "name": "1'-carboxy-chondrochloren B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:12.55;1:32:7.94;1:33:14.55;1:35:13.33;1:38:3.66",
        "pkb": "1:32:-6.73;1:33:-3.01;1:35:-3.70;1:39:-4.17",
        "smiles": "CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/C(OC)[C@@H](O)C(OCC)C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-toluenecarboxylate-adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-toluenecarboxylate-adenylate",
            "MetaCyc: CPD-18449"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.73,
        "deltagerr": 3.19,
        "formula": "C18H19N5O8P",
        "id": "cpd32270",
        "inchikey": "NVRMEESAIWUFLI-LSCFUAHRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.351,
        "name": "4-toluenecarboxylate-adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.54;1:24:13.98;1:25:12.46;1:28:0.79",
        "pkb": "1:19:-6.38;1:20:3.94;1:21:-7.80;1:22:-1.06;1:24:-3.67;1:25:-3.85;1:30:-5.00",
        "smiles": "Cc1ccc(C(=O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-cis-heptadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-cis-heptadecenoyl-CoA; 10Z-heptadecenoyl-CoA",
            "MetaCyc: CPD-15635"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -125.85,
        "deltagerr": 2.61,
        "formula": "C38H62N7O17P3S",
        "id": "cpd32271",
        "inchikey": "KFMWWNZRDBMYES-YGUIASHKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.926,
        "name": "10-cis-heptadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:42:4.89;1:43:-7.46;1:44:-1.06;1:48:-3.87",
        "smiles": "CCCCCC/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dimethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dimethylphenol; 3,5-xylenol",
            "MetaCyc: CPD-16608"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.49,
        "deltagerr": 0.79,
        "formula": "C8H10O",
        "id": "cpd32272",
        "inchikey": "TUAMRELNJMMDMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.166,
        "name": "3,5-dimethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.25",
        "pkb": "1:9:-5.48",
        "smiles": "Cc1cc(C)cc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamido-4-amino-2,4,6-trideoxy-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamido-4-amino-2,4,6-trideoxy-D-glucopyranose; 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose; N-acetylbacillosamine",
            "MetaCyc: CPD-19334"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 25.6,
        "deltagerr": 0.82,
        "formula": "C8H17N2O4",
        "id": "cpd32273",
        "inchikey": "ISOLGZVBSWHFJY-BCGGOHGTSA-O",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.233,
        "name": "2-acetamido-4-amino-2,4,6-trideoxy-D-glucopyranose",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.45;1:12:14.07;1:13:11.68",
        "pkb": "1:9:8.49;1:11:-1.61;1:12:-3.34;1:13:-4.23;1:14:-6.14",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](C)[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MIPC-2' (C24)",
        "abstract_compound": null,
        "aliases": [
            "Name: MIPC-2' (C24); MIPC-B' (C24); Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0); mannosylinositol phosphoceramide B' (C24)",
            "MetaCyc: CPD-16389"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -619.88,
        "deltagerr": 4.43,
        "formula": "C54H105NO17P",
        "id": "cpd32274",
        "inchikey": "JANMBMKTOMMZFP-SPFZDKAQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1071.394,
        "name": "MIPC-2' (C24)",
        "notes": [
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        "pka": "1:55:12.44;1:59:13.14;1:60:14.21;1:62:13.54;1:63:12.79;1:64:14.87;1:65:11.96;1:67:1.84",
        "pkb": "1:59:-3.65;1:60:-3.68;1:62:-3.65;1:63:-3.65;1:64:-3.67;1:65:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta2-tomatine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta2-tomatine",
            "MetaCyc: CPD-18763"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -470.31,
        "deltagerr": 11.96,
        "formula": "C44H74NO16",
        "id": "cpd32275",
        "inchikey": "OOXSVXSQCBGCTK-XZGGSPBXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 872.058,
        "name": "beta2-tomatine",
        "notes": [
            "GC",
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        ],
        "pka": "1:48:14.88;1:49:13.51;1:50:14.03;1:51:13.08;1:52:12.62;1:53:12.24;1:54:11.79",
        "pkb": "1:45:9.54;1:48:-3.53;1:49:-3.67;1:50:-3.66;1:51:-3.69;1:52:-3.95;1:53:-3.95;1:54:-3.95",
        "smiles": "C[C@H]1CC[C@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gly-Ser",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Ser; glycyl-L-serine",
            "MetaCyc: CPD-20342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.49,
        "deltagerr": 0.66,
        "formula": "C5H10N2O4",
        "id": "cpd32276",
        "inchikey": "BCCRXDTUTZHDEU-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.145,
        "name": "Gly-Ser",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.66;1:8:15.11;1:10:3.36",
        "pkb": "1:6:8.14;1:8:-2.86;1:9:-4.82",
        "smiles": "[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1,2-dimyristoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dimyristoylglycerol",
            "MetaCyc: CPD-18388"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 63.92,
        "deltagerr": 2.87,
        "formula": "C40H71N3O15P2",
        "id": "cpd32277",
        "inchikey": "ICFWXMWHAMIZGF-WNAWUNHNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 895.959,
        "name": "CDP-1,2-dimyristoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:19.22;1:46:14.03;1:47:12.56;1:50:3.20;1:52:1.82",
        "pkb": "1:42:4.34;1:44:-7.04;1:46:-3.66;1:47:-3.79;1:57:-4.79",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monodeglucosyl avenacin A-1",
        "abstract_compound": null,
        "aliases": [
            "Name: monodeglucosyl avenacin A-1",
            "MetaCyc: CPD-16626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H73NO16",
        "id": "cpd32278",
        "inchikey": "SRFOOYAHGIGROO-QHUCUAONSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.113,
        "name": "monodeglucosyl avenacin A-1",
        "notes": [
            "GC"
        ],
        "pka": "1:50:19.58;1:51:14.80;1:54:14.44;1:55:15.24;1:56:12.76;1:57:13.30;1:58:14.02;1:59:12.11",
        "pkb": "1:50:2.13;1:51:-2.98;1:54:-3.53;1:55:-2.94;1:56:-3.68;1:57:-3.65;1:58:-3.68;1:59:-3.95",
        "smiles": "CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Allp",
        "abstract_compound": null,
        "aliases": [
            "Name: Allp; x-dall-HEX-1:5",
            "MetaCyc: X-DALL-HEX-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32279",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Allp",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-atiserene",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-atiserene",
            "MetaCyc: CPD-20256"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd32280",
        "inchikey": "LFRRHLVVLXYROS-VYCOEXPQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "ent-atiserene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC23CCC1C[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyltetrahymanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyltetrahymanol",
            "MetaCyc: CPD-14517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.69,
        "deltagerr": 12.83,
        "formula": "C31H54O",
        "id": "cpd32281",
        "inchikey": "IRUAZLSVSAWHSS-ZFDXCPBPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.767,
        "name": "2-methyltetrahymanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:19.49",
        "pkb": "1:32:-0.84",
        "smiles": "CC1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-carboxy-4-methyl-5-oxoheptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-carboxy-4-methyl-5-oxoheptanoyl-CoA; MOODA-CoA",
            "MetaCyc: CPD-21416"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -885.77,
        "deltagerr": 3.65,
        "formula": "C30H43N7O20P3S",
        "id": "cpd32282",
        "inchikey": "OAGAGDFENNYUCN-VGNFRWPCSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 946.686,
        "name": "7-carboxy-4-methyl-5-oxoheptanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:40:4.06;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.21",
        "pkb": "1:34:4.94;1:35:-7.46;1:36:-1.06",
        "smiles": "CC(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-altritol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-altritol; L-talitol",
            "MetaCyc: CPD-15702"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.41,
        "deltagerr": 0.36,
        "formula": "C6H14O6",
        "id": "cpd32283",
        "inchikey": "FBPFZTCFMRRESA-OMMKOOBNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.173,
        "name": "L-altritol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.57;1:8:14.94;1:9:16.11;1:10:14.19;1:11:12.59;1:12:13.38",
        "pkb": "1:7:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.52;1:11:-3.64;1:12:-3.64",
        "smiles": "OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide (E. coli R1 core type)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide (E. coli R1 core type)",
            "MetaCyc: CPD-21362"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -2333.56,
        "deltagerr": 14.61,
        "formula": "C67H108O64P2",
        "id": "cpd32284",
        "inchikey": "DOFFBOQYBHAFST-CIFWIKEZSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1999.499,
        "name": "core oligosaccharide (E. coli R1 core type)",
        "notes": [
            "GC"
        ],
        "pka": "1:99:12.38;1:100:2.40;1:102:3.03;1:104:11.09;1:106:0.91;1:107:5.95;1:108:0.31;1:110:5.35",
        "pkb": "1:99:-3.96;1:104:-5.18",
        "smiles": "O=C([O-])[C@@]1(O)C[C@@H](O[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]3O[C@H]([C@H](O)CO[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-CMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-CMP; 5-hydroxycytidine monophosphate",
            "MetaCyc: CPD-15158"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -258.71,
        "deltagerr": 1.26,
        "formula": "C9H12N3O9P",
        "id": "cpd32285",
        "inchikey": "QONOHPMEMVHOPP-UAKXSSHOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.182,
        "name": "5-hydroxy-CMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:19.64;1:13:10.14;1:14:14.04;1:15:12.58;1:18:1.14;1:19:6.25",
        "pkb": "1:11:2.68;1:13:-5.01;1:14:-3.66;1:15:-3.79;1:21:-4.80",
        "smiles": "Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coelenterazine v",
        "abstract_compound": null,
        "aliases": [
            "Name: coelenterazine v; v-coelenterazine",
            "MetaCyc: CPD-20232"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.28,
        "deltagerr": 3.75,
        "formula": "C28H21N3O3",
        "id": "cpd32286",
        "inchikey": "NYDHAUJMUKSJRN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.492,
        "name": "coelenterazine v",
        "notes": [
            "GC"
        ],
        "pka": "1:29:12.16;1:32:9.31;1:33:9.95",
        "pkb": "1:29:3.66;1:30:-5.50;1:32:-5.96;1:33:-5.50",
        "smiles": "O=c1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)[nH]c3c4ccc(O)cc4ccc3n1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(hercyn-2-yl)-L-cysteine thio-ether",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(hercyn-2-yl)-L-cysteine thio-ether",
            "MetaCyc: CPD-19389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.57,
        "deltagerr": 2.43,
        "formula": "C12H20N4O4S",
        "id": "cpd32287",
        "inchikey": "XZNPNXSZABHULP-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.374,
        "name": "S-(hercyn-2-yl)-L-cysteine thio-ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:11.27;1:17:1.28;1:20:2.91",
        "pkb": "1:13:9.02;1:15:4.82",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c(SC[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-1 (C24)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-1 (C24); IPC-A (C24); Ins-1-P-Cer(d18:0/24:0); inositol phosphoceramide A (C24); inositol phosphorylceramide A (C24); inositol-P-ceramide A (C24); inositol-P-ceramide-A (18:0/24:0); inositol-P-ceramide-A (C24); inositol-phospho-ceramide A (C24)",
            "MetaCyc: CPD-16374"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -423.36,
        "deltagerr": 3.68,
        "formula": "C48H95NO11P",
        "id": "cpd32288",
        "inchikey": "SJUUDDANVVUTJD-LOTZUYGHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 893.252,
        "name": "IPC-1 (C24)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:13.44;1:50:15.48;1:52:13.90;1:53:14.38;1:54:14.83;1:55:12.33;1:56:12.92;1:58:1.84",
        "pkb": "1:50:-3.01;1:52:-3.65;1:53:-3.65;1:54:-3.65;1:55:-3.67;1:56:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S,6S,8S,10R,12R,14R,15R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyl-triacontanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S,6S,8S,10R,12R,14R,15R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyl-triacontanoyl-CoA; C37-hydroxyphthioceranyl-CoA",
            "MetaCyc: CPD-18707"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 263.67,
        "deltagerr": 3.89,
        "formula": "C58H104N7O18P3S",
        "id": "cpd32289",
        "inchikey": "FBEAEUPYWXACRC-MWWJZZDZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1312.477,
        "name": "(2S,4S,6S,8S,10R,12R,14R,15R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyl-triacontanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:68:12.61;1:72:0.92;1:74:5.94;1:75:0.83;1:77:3.27",
        "pkb": "1:62:4.89;1:63:-7.46;1:64:-1.06;1:68:-3.87",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxyquinolin-2(1H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxyquinolin-2(1H)-one",
            "MetaCyc: CPD-15132"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.89,
        "deltagerr": 1.68,
        "formula": "C9H7NO2",
        "id": "cpd32290",
        "inchikey": "DBSPUDKBNOZFMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.16,
        "name": "7-hydroxyquinolin-2(1H)-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.14;1:11:9.20",
        "pkb": "1:11:-5.98;1:12:-2.20",
        "smiles": "O=c1ccc2ccc(O)cc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydro(indole-3-yl)acetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydro(indole-3-yl)acetonitrile; dehydro-IAN",
            "MetaCyc: CPD-21440"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.18,
        "deltagerr": 5.64,
        "formula": "C10H6N2",
        "id": "cpd32291",
        "inchikey": "POAVPLAOCHOOPK-VMPITWQZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.171,
        "name": "dehydro(indole-3-yl)acetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:1.88",
        "smiles": "N#C/C=C1\\C=Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-demethyl-8-(dimethylamino)riboflavin 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-demethyl-8-(dimethylamino)riboflavin 5'-phosphate; roseoflavin 5'-phosphate",
            "MetaCyc: CPD-19839"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -302.47,
        "deltagerr": 3.1,
        "formula": "C18H22N5O9P",
        "id": "cpd32292",
        "inchikey": "KBASEDIREZTYND-GUTXKFCHSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.366,
        "name": "8-demethyl-8-(dimethylamino)riboflavin 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:5.87;1:24:12.86;1:25:14.02;1:26:15.11;1:29:1.50;1:31:6.63",
        "pkb": "1:20:-0.37;1:22:4.08;1:24:-3.36;1:25:-3.54;1:26:-3.62",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetraethylammonium",
        "abstract_compound": null,
        "aliases": [
            "Name: tetraethylammonium",
            "MetaCyc: CPD-19542"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 53.28,
        "deltagerr": 2.01,
        "formula": "C9H24N",
        "id": "cpd32293",
        "inchikey": "JUCPIUUYZVNZSC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.295,
        "name": "tetraethylammonium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C.CC[N+](CC)(CC)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-cyanocobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-cyanocobamide",
            "MetaCyc: CPD-20876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H84CoN14O15P",
        "id": "cpd32294",
        "inchikey": "XYDPGFKGPKMZPQ-CXCINMATSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1343.323,
        "name": "Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-cyanocobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:61:16.06;1:62:15.56;1:67:15.06;1:74:14.43;1:75:8.24;1:83:12.58;1:85:1.82",
        "pkb": "1:74:-2.98;1:75:-6.01;1:82:-0.78;1:83:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(O)ccc96)[Co-3]753(C#N)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-L-Pro",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-L-Pro; L-alanyl-L-proline",
            "MetaCyc: CPD-20349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.67,
        "deltagerr": 1.49,
        "formula": "C8H14N2O3",
        "id": "cpd32295",
        "inchikey": "WPWUFUBLGADILS-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.21,
        "name": "L-Ala-L-Pro",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:3.71",
        "pkb": "1:9:8.38;1:11:-4.15",
        "smiles": "C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-3-(phosphooxy)propyl 3-oxodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxo-3-(phosphooxy)propyl 3-oxodecanoate",
            "MetaCyc: CPD1UA-58"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -375.17,
        "deltagerr": 0.98,
        "formula": "C13H21O8P",
        "id": "cpd32296",
        "inchikey": "XRLFLVOHUHGDII-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.278,
        "name": "2-oxo-3-(phosphooxy)propyl 3-oxodecanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:10.04;1:10:15.82;1:17:1.19;1:19:6.22",
        "pkb": "1:14:-7.90;1:16:-6.99",
        "smiles": "CCCCCCCC(=O)CC(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-phospho-cyclic ADP-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-phospho-cyclic ADP-ribose; cyclic adenosine diphosphate ribose phosphate",
            "MetaCyc: CPD-15008"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N5O16P3",
        "id": "cpd32297",
        "inchikey": "FUQPZSKOSARDNY-KEOHHSTQSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.26,
        "name": "2'-phospho-cyclic ADP-ribose",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.80;1:22:12.96;1:23:11.70;1:24:0.50;1:26:5.72;1:28:1.94;1:30:3.27",
        "pkb": "1:17:1.11;1:21:-3.73;1:22:-3.69;1:23:-4.22",
        "smiles": "Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]3[C@H](OP(=O)([O-])[O-])[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "((3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: ((3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one; (-)-pluviatolide",
            "MetaCyc: CPD-17597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.47,
        "deltagerr": 2.21,
        "formula": "C20H20O6",
        "id": "cpd32298",
        "inchikey": "OCTZTNYFALPGHW-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.374,
        "name": "((3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.95",
        "pkb": "1:21:-5.10;1:22:-7.10;1:23:-4.51;1:25:-5.05;1:26:-5.68",
        "smiles": "COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "terpendole I",
        "abstract_compound": null,
        "aliases": [
            "Name: terpendole I",
            "MetaCyc: CPD-17196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H35NO5",
        "id": "cpd32299",
        "inchikey": "AKOANWZRKXOJTC-ZXERXDGWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.577,
        "name": "terpendole I",
        "notes": [
            "GC"
        ],
        "pka": "1:28:16.87;1:29:12.77;1:30:14.39;1:31:13.37",
        "pkb": "1:29:-3.66;1:30:-3.13;1:31:-3.60;1:32:-3.95;1:33:-4.61",
        "smiles": "CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)C23OC3C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E,5E,7E,10R,12R,13E,16R,17R,18S,22S)-22-ethyl-10,12,16,18-tetrahydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraen-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,5E,7E,10R,12R,13E,16R,17R,18S,22S)-22-ethyl-10,12,16,18-tetrahydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraen-2-one; spinosyn macrolactone",
            "MetaCyc: CPD-14625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.9,
        "deltagerr": 4.96,
        "formula": "C24H38O6",
        "id": "cpd32300",
        "inchikey": "FNIKCWYOGPPYQT-ZGLMDMDISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.561,
        "name": "(3E,5E,7E,10R,12R,13E,16R,17R,18S,22S)-22-ethyl-10,12,16,18-tetrahydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraen-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:15.63;1:26:14.75;1:27:14.29;1:28:15.16",
        "pkb": "1:25:-2.75;1:26:-2.88;1:27:-2.88;1:28:-2.85;1:29:-6.81",
        "smiles": "CC[C@H]1CCC[C@H](O)[C@@H](C)[C@H](O)C/C=C/[C@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-acetamido-3,6-dideoxy-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-acetamido-3,6-dideoxy-alpha-D-glucopyranose; dTDP-3-acetamido-3,6-dideoxy-alpha-D-glucose",
            "MetaCyc: CPD-15598"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -405.28,
        "deltagerr": 1.53,
        "formula": "C18H27N3O15P2",
        "id": "cpd32301",
        "inchikey": "CWQDRZJUANNJKC-NMSPNFBVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.37,
        "name": "dTDP-3-acetamido-3,6-dideoxy-alpha-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:13.47;1:20:9.96;1:23:15.56;1:24:14.14;1:25:12.46;1:29:3.18;1:31:1.73",
        "pkb": "1:22:-1.35;1:23:-3.24;1:24:-3.45;1:25:-3.80",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate; 3-dehydro-4-phospho-D-threonate; 3-dehydro-4-phospho-L-erythronate",
            "MetaCyc: CPD-19880"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -351.06,
        "deltagerr": 0.3,
        "formula": "C4H4O8P",
        "id": "cpd32302",
        "inchikey": "SMTGVDDLBJESIT-VKHMYHEASA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.045,
        "name": "(2S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.08;1:6:12.45;1:8:3.24;1:10:1.16;1:11:6.31",
        "pkb": "1:5:-8.71;1:6:-4.59",
        "smiles": "O=C([O-])[C@@H](O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7-Octadien-4-one, 2-methyl-6-methylene-",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7-Octadien-4-one, 2-methyl-6-methylene-; 2-methyl-6-methylene-2,7-octadien-4-one; 2-methyl-6-methylideneocta-2,7-dien-4-one; 539-70-8; ipsdienone; myrcenon; myrcenone",
            "MetaCyc: CPD-15919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.98,
        "deltagerr": 1.2,
        "formula": "C10H14O",
        "id": "cpd32303",
        "inchikey": "RPDIIOSMVGHNKJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.22,
        "name": "2,7-Octadien-4-one, 2-methyl-6-methylene-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.54",
        "pkb": "1:11:-4.46",
        "smiles": "C=CC(=C)CC(=O)C=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-4-amino butylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-4-amino butylate; 2-hydroxy-4-aminobutanoate; 2-hydroxy-4-aminobutyrate; 4-amino-2-hydroxybutanoate",
            "MetaCyc: CPD-20866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -122.53,
        "deltagerr": 0.35,
        "formula": "C4H9NO3",
        "id": "cpd32304",
        "inchikey": "IVUOMFWNDGNLBJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.12,
        "name": "2-hydroxy-4-amino butylate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:14.24;1:7:3.68",
        "pkb": "1:5:9.84;1:6:-3.82",
        "smiles": "[NH3+]CCC(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20,21-diprenylterpendole C",
        "abstract_compound": null,
        "aliases": [
            "Name: 20,21-diprenylterpendole C",
            "MetaCyc: CPD-17201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H57NO5",
        "id": "cpd32305",
        "inchikey": "HXQRMKPANJZAHF-BJSYFTKBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 655.916,
        "name": "20,21-diprenylterpendole C",
        "notes": [
            "GC"
        ],
        "pka": "1:43:16.78;1:44:13.17",
        "pkb": "1:44:-3.60;1:45:-3.72;1:46:-4.62;1:47:-5.14;1:48:-4.20",
        "smiles": "CC(C)=CCc1ccc2[nH]c3c(c2c1CC=C(C)C)C[C@@H]1CC[C@@]2(O)C45OC4C4OC(C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]2(C)[C@@]31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-2-octyl-3-hydroxydodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-octyl-3-hydroxydodecanoate",
            "MetaCyc: CPD-19863"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -97.44,
        "deltagerr": 1.38,
        "formula": "C20H39O3",
        "id": "cpd32306",
        "inchikey": "SYPCTBMHEYNMIU-MOPGFXCFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.526,
        "name": "(2R,3S)-2-octyl-3-hydroxydodecanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.97;1:23:4.79",
        "pkb": "1:21:-2.93",
        "smiles": "CCCCCCCCC[C@H](O)[C@@H](CCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide-lipid A (E. coli R3 core type)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide-lipid A (E. coli R3 core type); lipid A-core oligosaccharide (E. coli R3 core type)",
            "MetaCyc: CPD-21356"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -3247.13,
        "deltagerr": 18.96,
        "formula": "C163H283N3O88P4",
        "id": "cpd32307",
        "inchikey": "ODFIORWVKWLISI-FOYAPYCFSA-D",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3816.891,
        "name": "core oligosaccharide-lipid A (E. coli R3 core type)",
        "notes": [
            "GC"
        ],
        "pka": "1:213:1.46;1:214:5.62;1:216:0.97;1:217:5.17;1:218:0.14;1:220:6.01;1:222:0.59;1:223:6.51",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-phosphohistidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-phosphohistidine; N(tele)-phospho-L-histidine; Ntau-phospho-L-histidine",
            "MetaCyc: CPD-18514"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -234.71,
        "deltagerr": 1.25,
        "formula": "C6H8N3O5P",
        "id": "cpd32308",
        "inchikey": "MOYPZVWCTBPWEH-YFKPBYRVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.12,
        "name": "3-phosphohistidine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.22;1:13:0.31;1:14:6.53",
        "pkb": "1:7:9.22;1:8:3.79;1:13:-8.70",
        "smiles": "[NH3+][C@@H](Cc1cn(P(=O)([O-])[O-])cn1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cer(d18:0/24:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cer(d18:0/24:0); N-(tetracosanoyl)-sphinganine; N-tetracosanoylsphinganine; ceramide A (C24); ceramide-1 (C24); ceramide-1 (sphinganine:N-C24:0)",
            "MetaCyc: CPD-16352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 777.89,
        "deltagerr": 3.36,
        "formula": "C42H85NO3",
        "id": "cpd32309",
        "inchikey": "BPLYVSYSBPLDOA-WVILEFPPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 652.138,
        "name": "Cer(d18:0/24:0)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:13.83;1:44:15.23;1:45:14.49",
        "pkb": "1:44:-2.79;1:45:-3.01;1:46:-1.04",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MIPC-3",
        "abstract_compound": null,
        "aliases": [
            "Name: MIPC-3; MIPC-C; Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0); mannose-inositol-P-ceramide-C; mannosylinositol phosphorylceramide C (C26)",
            "MetaCyc: CPD-16394"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -654.68,
        "deltagerr": 4.55,
        "formula": "C56H109NO18P",
        "id": "cpd32310",
        "inchikey": "OLOYCUZQMOZKED-VPGYRMTFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1115.447,
        "name": "MIPC-3",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:57:12.41;1:62:13.12;1:63:14.20;1:65:13.53;1:66:12.77;1:67:14.87;1:68:11.94;1:70:1.84",
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        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethylimine",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylimine",
            "MetaCyc: CPD-16814"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -13.45,
        "deltagerr": 1.36,
        "formula": "C2H6N",
        "id": "cpd32311",
        "inchikey": "MPAYEWNVIPXRDP-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.076,
        "name": "ethylimine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:3:12.48",
        "smiles": "CC=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-GlcA-(1->4)-beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-GlcA-(1->4)-beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol; beta-D-glucuronosyl-(1->4)-beta-D-glucuronosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19351"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 381.43,
        "deltagerr": 7.28,
        "formula": "C83H130N2O29P2",
        "id": "cpd32312",
        "inchikey": "RRUWUEGMDWWMSP-JFDWEALYSA-J",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 1681.883,
        "name": "beta-D-GlcA-(1->4)-beta-D-GlcA-(1->3)-alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
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            "GC",
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            "EQU"
        ],
        "pka": "1:76:19.85;1:77:12.39;1:84:19.21;1:85:11.83;1:98:3.14;1:100:3.62;1:102:2.67;1:103:1.70",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-syringaresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-syringaresinol",
            "MetaCyc: CPD-20972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -167.04,
        "deltagerr": 3.95,
        "formula": "C22H26O8",
        "id": "cpd32313",
        "inchikey": "KOWMJRJXZMEZLD-WRMVBYCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.443,
        "name": "(-)-syringaresinol",
        "notes": [
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            "EQ"
        ],
        "pka": "1:23:9.00;1:24:9.60",
        "pkb": "1:23:-5.43;1:24:-5.43;1:25:-4.19;1:26:-5.16;1:27:-4.84;1:28:-5.57;1:29:-3.74;1:30:-4.54",
        "smiles": "COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-deoxy-2-acetamido-3-dehydro-alpha-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-deoxy-2-acetamido-3-dehydro-alpha-D-glucopyranose",
            "MetaCyc: CPD-16854"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -518.39,
        "deltagerr": 1.48,
        "formula": "C17H23N3O17P2",
        "id": "cpd32314",
        "inchikey": "OYJZKJWFDYJVEF-OOOKLUETSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.326,
        "name": "UDP-2-deoxy-2-acetamido-3-dehydro-alpha-D-glucopyranose",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:18:11.53;1:19:9.69;1:21:14.77;1:24:12.23;1:25:13.99;1:27:12.81;1:30:3.18;1:32:1.74",
        "pkb": "1:21:-2.99;1:24:-3.98;1:25:-3.66;1:27:-3.79",
        "smiles": "CC(=O)N[C@@H]1C(=O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-dihydroxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-dihydroxynaphthalene; 6-hydroxy-1-naphthol; naphthalene-1,6-diol",
            "MetaCyc: CPD-16635"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.63,
        "deltagerr": 1.84,
        "formula": "C10H8O2",
        "id": "cpd32315",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.172,
        "name": "1,6-dihydroxynaphthalene",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.09;1:12:9.44",
        "pkb": "1:11:-5.50;1:12:-5.59",
        "smiles": "Oc1ccc2c(O)cccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylnonanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methylnonanoate; 8-methylnonanoic acid; isodecanoate; isodecanoic acid",
            "MetaCyc: CPD-19622"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 113.73,
        "deltagerr": 0.69,
        "formula": "C10H19O2",
        "id": "cpd32316",
        "inchikey": "OAOABCKPVCUNKO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.259,
        "name": "8-methylnonanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.26",
        "pkb": "",
        "smiles": "CC(C)CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,15-triacetyl-nivalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,15-triacetyl-nivalenol; 3,4,15-triacetylnivalenol; triacetylnivalenol",
            "MetaCyc: CPD-18423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H26O10",
        "id": "cpd32317",
        "inchikey": "YYGPBFODSFWCGH-PVVWFSRXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.43,
        "name": "3,4,15-triacetyl-nivalenol",
        "notes": [
            "GC"
        ],
        "pka": "1:26:12.77",
        "pkb": "1:22:-6.71;1:23:-7.54;1:24:-7.09;1:25:-6.23;1:26:-3.78;1:28:-3.93;1:31:-4.56",
        "smiles": "CC(=O)OC[C@@]12C(C=C(C)C(=O)[C@H]1O)OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-[glucopyranosyl(1->6)glucopyranoside]-7-O-rhamnopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-[glucopyranosyl(1->6)glucopyranoside]-7-O-rhamnopyranoside; quercetin 3-O-gentiobioside-7-O-rhamnoside; quercetin 3-O-glucosyl(1->6)glucoside-7-O-rhamnoside",
            "MetaCyc: CPD-15024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -624.99,
        "deltagerr": 5.76,
        "formula": "C33H40O21",
        "id": "cpd32318",
        "inchikey": "UVTUVMGAQABOCL-YQJBXTIASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.666,
        "name": "quercetin 3-O-[glucopyranosyl(1->6)glucopyranoside]-7-O-rhamnopyranoside",
        "notes": [
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        "pka": "1:35:8.57;1:36:11.63;1:37:7.08;1:43:13.65;1:44:14.22;1:45:12.82;1:46:12.07;1:47:12.42",
        "pkb": "1:35:-6.74;1:36:-6.32;1:37:-6.45;1:43:-3.68;1:44:-3.68;1:45:-3.95;1:46:-3.95;1:47:-3.95",
        "smiles": "C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Fe-coproporphyrin III",
        "abstract_compound": null,
        "aliases": [
            "Name: Fe-coproporphyrin III; coproheme III",
            "MetaCyc: CPD-17070"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H32FeN4O8",
        "id": "cpd32319",
        "inchikey": "SXDINBXHOHHTMY-RGGAHWMASA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.518,
        "name": "Fe-coproporphyrin III",
        "notes": [
            "GC"
        ],
        "pka": "1:42:4.36;1:44:3.93;1:45:3.15;1:48:3.58",
        "pkb": "",
        "smiles": "CC1=C(CCC(=O)[O-])C2=[N+]3C1=Cc1c(CCC(=O)[O-])c(C)c4n1[Fe-2]31n3c(c(C)c(CCC(=O)[O-])c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)[O-])=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamido-2-deoxy-beta-uronatemannosyl-(beta1->4)-2,3-diacetamido-2,3-dideoxy-beta-D-uronateglucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamido-2-deoxy-beta-uronatemannosyl-(beta1->4)-2,3-diacetamido-2,3-dideoxy-beta-D-uronateglucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17864"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -531.46,
        "deltagerr": 7.11,
        "formula": "C81H130N4O21P",
        "id": "cpd32320",
        "inchikey": "YBSLOMKGQBVSPX-GGGIQCTQSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1526.906,
        "name": "2-acetamido-2-deoxy-beta-uronatemannosyl-(beta1->4)-2,3-diacetamido-2,3-dideoxy-beta-D-uronateglucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
        "notes": [
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            "EQ"
        ],
        "pka": "1:75:19.47;1:83:12.72;1:84:11.79;1:85:12.26;1:94:2.99;1:96:3.63;1:98:1.61",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](C(=O)[O-])O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OCCC(C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C)[C@@H]2NC(C)=O)[C@@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "staphylobactin",
        "abstract_compound": null,
        "aliases": [
            "Name: staphylobactin",
            "MetaCyc: CPD-21048"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32321",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "staphylobactin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxyalbendazole",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxyalbendazole; methyl [5-(3-hydroxypropylsulfanyl)-1H-benzimidazol-2-yl]carbamate",
            "MetaCyc: CPD-20523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.24,
        "deltagerr": 1.95,
        "formula": "C12H15N3O3S",
        "id": "cpd32322",
        "inchikey": "BPWSOQXIMDMJHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.329,
        "name": "hydroxyalbendazole",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.51;1:15:13.94;1:16:15.95",
        "pkb": "1:13:4.27;1:15:-1.81;1:16:-2.38",
        "smiles": "COC(=O)Nc1nc2ccc(SCCCO)cc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-3 (C24)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-3 (C24); IPC-C (C24); Ins-1-P-Cer(t18:0/2-OH-24:0); inositol phosphoceramide C (C24); inositol-P-ceramide C (18:0/24:0); inositol-P-ceramide C (C24)",
            "MetaCyc: CPD-16380"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -499.44,
        "deltagerr": 3.63,
        "formula": "C48H95NO13P",
        "id": "cpd32323",
        "inchikey": "WHEIQLYBLPWARO-JCERAKAVSA-M",
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        "linked_compound": null,
        "mass": 925.251,
        "name": "IPC-3 (C24)",
        "notes": [
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        "pka": "1:49:12.15;1:51:13.59;1:53:15.39;1:54:14.07;1:55:14.64;1:56:12.63;1:57:13.07;1:60:1.84",
        "pkb": "1:51:-3.60;1:53:-3.65;1:54:-3.65;1:55:-3.65;1:56:-3.67;1:57:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydroxy-4-phenylquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxy-4-phenylquinoline; 2,3-quinolinediol; 3-hydroxy-4-phenyl-1H-quinolin-2-one; viridicatin; viridicatine",
            "MetaCyc: CPD-18297"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 82.88,
        "deltagerr": 2.9,
        "formula": "C15H10NO2",
        "id": "cpd32324",
        "inchikey": "QSRVMXWVVMILDI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.249,
        "name": "2,3-dihydroxy-4-phenylquinoline",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:16:18.34;1:17:6.80",
        "pkb": "1:17:-6.39;1:18:-3.10",
        "smiles": "O=c1[nH]c2ccccc2c(-c2ccccc2)c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyldotriacontane-3,9,11-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyldotriacontane-3,9,11-triol; C33-phthiotriol A",
            "MetaCyc: CPD-18630"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 594.58,
        "deltagerr": 2.58,
        "formula": "C33H68O3",
        "id": "cpd32325",
        "inchikey": "LCBMZQAFNALYOG-LDLFXXLYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.898,
        "name": "4-methyldotriacontane-3,9,11-triol",
        "notes": [
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            "EQU"
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        "pka": "1:34:15.58;1:35:14.88;1:36:18.83",
        "pkb": "1:34:-2.72;1:35:-2.72;1:36:-1.12",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-aminodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-aminodecanoate; L-2-aminodecanoic acid",
            "MetaCyc: CPD-17981"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 129.04,
        "deltagerr": 0.67,
        "formula": "C10H21NO2",
        "id": "cpd32326",
        "inchikey": "JINGUCXQUOKWKH-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.281,
        "name": "L-2-aminodecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.68",
        "pkb": "1:11:9.53",
        "smiles": "CCCCCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,3S)-2-(3-hydroxybutenyl)-thiohydroximate-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,3S)-2-(3-hydroxybutenyl)-thiohydroximate-O-sulfate",
            "MetaCyc: CPD-19499"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -126.63,
        "deltagerr": 4.35,
        "formula": "C5H7NO5S2",
        "id": "cpd32327",
        "inchikey": "AVNALOICIMCLQH-SCSAIBSYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.242,
        "name": "(E,3S)-2-(3-hydroxybutenyl)-thiohydroximate-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.84;1:8:-3.67;1:12:5.39",
        "pkb": "1:6:0.16;1:7:-2.90",
        "smiles": "C=C[C@@H](O)C/C([S-])=N\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2,2'-bipyrrole-5-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2,2'-bipyrrole-5-carbaldehyde; HBC",
            "MetaCyc: CPD-17012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.85,
        "deltagerr": 1.14,
        "formula": "C9H8N2O2",
        "id": "cpd32328",
        "inchikey": "XIVRMAVPWKOXMR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.174,
        "name": "4-hydroxy-2,2'-bipyrrole-5-carbaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.05;1:11:17.31;1:13:8.05",
        "pkb": "1:12:-7.65;1:13:-6.19",
        "smiles": "O=Cc1[nH]c(-c2ccc[nH]2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0); M(IP)2C-1; M(IP)2C-A; inositol phosphomannosylinositol phosphoceramide A (C26); mannose-(inositol-P)2-ceramide-A",
            "MetaCyc: CPD-16364"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -949.56,
        "deltagerr": 5.55,
        "formula": "C62H119NO24P2",
        "id": "cpd32329",
        "inchikey": "UWNGTCLGBRQASV-PYKGJVMISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1324.562,
        "name": "Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:67:13.60;1:73:13.24;1:74:14.12;1:75:12.57;1:76:12.92;1:77:12.06;1:78:2.14;1:80:1.54",
        "pkb": "1:67:-3.68;1:73:-3.67;1:74:-3.67;1:75:-3.65;1:76:-3.67;1:77:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-O-methylmelledonal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-O-methylmelledonal",
            "MetaCyc: CPD-20198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -244.29,
        "deltagerr": 9.32,
        "formula": "C24H30O8",
        "id": "cpd32330",
        "inchikey": "PETDNGRBYPTDNI-QSNWBFGMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.496,
        "name": "5'-O-methylmelledonal",
        "notes": [
            "GC"
        ],
        "pka": "1:26:9.76;1:27:14.64;1:29:13.88;1:30:12.74",
        "pkb": "1:25:-6.70;1:26:-4.05;1:27:-3.07;1:28:-7.39;1:29:-3.25;1:30:-3.77;1:31:-4.85",
        "smiles": "COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-lara-PEN-1:4",
        "abstract_compound": null,
        "aliases": [
            "Name: b-lara-PEN-1:4; beta-L-Araf",
            "MetaCyc: B-LARA-PEN-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32331",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-lara-PEN-1:4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-spiroviolene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-spiroviolene",
            "MetaCyc: CPD-20077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.94,
        "deltagerr": 6.61,
        "formula": "C20H32",
        "id": "cpd32332",
        "inchikey": "RCIADIYJKCSKCC-SDAMIPCISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "(-)-spiroviolene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C[C@@H]1CC[C@@H](C)C12CC[C@@H]1C2=C[C@@]2(C)CCC(C)(C)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-erythro-D-gluco-octose 8-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-erythro-D-gluco-octose 8-phosphate; octose 8-phosphate",
            "MetaCyc: CPD-17016"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -347.75,
        "deltagerr": 0.35,
        "formula": "C8H15O11P",
        "id": "cpd32333",
        "inchikey": "QXEOPFWGTBQGMN-GVCIEGHISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.174,
        "name": "D-erythro-D-gluco-octose 8-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.04;1:10:12.49;1:11:14.37;1:12:13.04;1:13:13.65;1:14:11.29;1:15:1.49;1:17:6.52",
        "pkb": "1:9:-3.54;1:10:-3.65;1:11:-3.68;1:12:-3.65;1:13:-3.94;1:14:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)C1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MoCo (trioxyo)",
        "abstract_compound": null,
        "aliases": [
            "Name: MoCo (trioxyo); MoO3-Mo-MPT; molybdenum cofactor (trioxyo)",
            "MetaCyc: CPD-15870"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11MoN5O9PS2",
        "id": "cpd32334",
        "inchikey": "ACHGRKMSGKUHFY-BKZHXLINSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.251,
        "name": "MoCo (trioxyo)",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.61;1:13:18.83;1:15:7.71;1:17:1.22;1:19:6.22;1:27:8.43;1:28:2.71",
        "pkb": "1:11:-3.10;1:14:0.06",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo](=O)([O-])(O)S3)[C@@H](COP(=O)([O-])[O-])O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DCB-PV",
        "abstract_compound": null,
        "aliases": [
            "Name: DCB-PV; N(4)-alkylated 3,4-dichlorobenzyloxybenzyl derivative of glycopeptide putrescinyl vancomycin",
            "MetaCyc: CPD0-2607"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32335",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "DCB-PV",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12E)-hexadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12E)-hexadecadienoate; (9Z,12E)-hexadecadienoic acid",
            "MetaCyc: CPD-17412"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 238.18,
        "deltagerr": 1.28,
        "formula": "C16H27O2",
        "id": "cpd32336",
        "inchikey": "RVEKLXYYCHAMDF-HTKRNXBHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.388,
        "name": "(9Z,12E)-hexadecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.99",
        "pkb": "",
        "smiles": "CCC/C=C/C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-cis-8-sphingenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-cis-8-sphingenine; cis-phytosphingenine",
            "MetaCyc: CPD-17588"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 292.06,
        "deltagerr": 1.23,
        "formula": "C18H38NO3",
        "id": "cpd32337",
        "inchikey": "CQKNELOTFUSOTP-OGAXSGQXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.503,
        "name": "4-hydroxy-cis-8-sphingenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.43;1:21:14.81;1:22:13.45",
        "pkb": "1:19:8.91;1:20:-2.78;1:21:-3.17;1:22:-3.43",
        "smiles": "CCCCCCCCC/C=C\\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monacolin L acid",
        "abstract_compound": null,
        "aliases": [
            "Name: monacolin L acid",
            "MetaCyc: CPD-16905"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.02,
        "deltagerr": 1.83,
        "formula": "C19H29O4",
        "id": "cpd32338",
        "inchikey": "RPDSFBJYUHLDNI-MHMDBQTNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.436,
        "name": "monacolin L acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.89;1:21:15.59;1:23:4.21",
        "pkb": "1:20:-2.72;1:21:-2.84",
        "smiles": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-2-oxo-pentanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-2-oxo-pentanedioate; alpha-keto-gamma-aminoglutarate; alpha-keto-gamma-aminoglutaric acid",
            "MetaCyc: CPD-18973"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.19,
        "deltagerr": 0.4,
        "formula": "C5H6NO5",
        "id": "cpd32339",
        "inchikey": "NXTHZBADARDKFK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.106,
        "name": "4-amino-2-oxo-pentanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.79;1:8:1.48;1:10:2.94",
        "pkb": "1:6:8.99;1:7:-9.90",
        "smiles": "[NH3+]C(CC(=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(D-erythro-1,2-dihydroxypropyl)-pterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(D-erythro-1,2-dihydroxypropyl)-pterin; D-erythro-biopterin",
            "MetaCyc: CPD-15306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.87,
        "deltagerr": 2.82,
        "formula": "C9H11N5O3",
        "id": "cpd32340",
        "inchikey": "LHQIJBMDNUYRAM-AWFVSMACSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.218,
        "name": "6-(D-erythro-1,2-dihydroxypropyl)-pterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.99;1:15:15.11;1:16:12.63",
        "pkb": "1:10:-5.43;1:12:-6.90;1:13:-0.66;1:15:-3.15;1:16:-3.86",
        "smiles": "C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethylenediamine-N,N'-diacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylenediamine-N,N'-diacetate; ethylenediamine-N,N'-diacetic acid",
            "MetaCyc: CPD-18915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.6,
        "deltagerr": 2.1,
        "formula": "C6H12N2O4",
        "id": "cpd32341",
        "inchikey": "IFQUWYZCAGRUJN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.172,
        "name": "ethylenediamine-N,N'-diacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.36;1:11:2.11",
        "pkb": "1:7:9.87;1:8:6.98",
        "smiles": "O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalpha-[(2E)-3-methylhex-2-enoyl]-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalpha-[(2E)-3-methylhex-2-enoyl]-L-glutamine",
            "MetaCyc: CPD-21074"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -124.75,
        "deltagerr": 1.21,
        "formula": "C12H19N2O4",
        "id": "cpd32342",
        "inchikey": "AUBGCRXOZPJJJG-FLOXNTQESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.293,
        "name": "Nalpha-[(2E)-3-methylhex-2-enoyl]-L-glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.17;1:14:15.61;1:18:4.09",
        "pkb": "1:15:-1.61;1:16:-0.30",
        "smiles": "CCC/C(C)=C/C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin-3-gentiotetraside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin-3-gentiotetraside",
            "MetaCyc: CPD-14822"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -811.0,
        "deltagerr": 7.22,
        "formula": "C39H49O27",
        "id": "cpd32343",
        "inchikey": "DLIYOJUVMRMRGS-UMQUMIMUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.808,
        "name": "quercetin-3-gentiotetraside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:7.87;1:42:8.66;1:43:11.60;1:44:6.37;1:54:13.03;1:55:12.62;1:56:12.32;1:57:12.01",
        "pkb": "1:41:-7.70;1:42:-6.74;1:43:-6.32;1:44:-6.40;1:54:-3.95;1:55:-3.95;1:56:-3.95;1:57:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-glucosaminylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-glucosaminylamine",
            "MetaCyc: CPD-20273"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -1756.53,
        "deltagerr": 16.59,
        "formula": "C70H120N3O55",
        "id": "cpd32344",
        "inchikey": "CBRCWZPEYRVZSO-ZGFWTNSWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1883.705,
        "name": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-glucosaminylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:72:13.20;1:73:12.13;1:103:12.83;1:104:12.58;1:105:11.50;1:106:11.87;1:107:12.35",
        "pkb": "1:71:7.26;1:103:-3.95;1:104:-3.95;1:105:-3.95;1:106:-3.95;1:107:-3.95",
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        "source": "Primary Database"
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    {
        "abbreviation": "trans-dauca-4(11),8-diene",
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        "aliases": [
            "Name: trans-dauca-4(11),8-diene",
            "MetaCyc: CPD-20166"
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        "comprised_of": null,
        "deltag": 81.79,
        "deltagerr": 3.12,
        "formula": "C14H22",
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        "mass": 190.328,
        "name": "trans-dauca-4(11),8-diene",
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        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2CCC(=C(C)C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-saturated C60 dolichol phosphate",
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        "aliases": [
            "Name: omega-saturated C60 dolichol phosphate; omega-saturated dolichol-12 phosphate",
            "MetaCyc: CPD-17895"
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        "name": "omega-saturated C60 dolichol phosphate",
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        "source": "Primary Database"
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        "abbreviation": "3-hydroxyquinaldate adenylate",
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        "aliases": [
            "Name: 3-hydroxyquinaldate adenylate",
            "MetaCyc: CPD-18559"
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        "mass": 517.371,
        "name": "3-hydroxyquinaldate adenylate",
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        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2nc3ccccc3cc2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-ADON",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-ADON; 15-acetyldeoxynivalenol",
            "MetaCyc: CPD-18420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O7",
        "id": "cpd32348",
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        "linked_compound": null,
        "mass": 338.357,
        "name": "15-ADON",
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        "pka": "1:19:14.10;1:21:12.75",
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        "smiles": "CC(=O)OC[C@@]12C(C=C(C)C(=O)[C@H]1O)OC1[C@H](O)C[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-O-beta-glucopyranosyl-steviol",
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        "aliases": [
            "Name: 19-O-beta-glucopyranosyl-steviol",
            "MetaCyc: CPD-14508"
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        "mass": 480.597,
        "name": "19-O-beta-glucopyranosyl-steviol",
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        "pka": "1:27:15.03;1:28:13.19;1:29:14.42;1:30:12.20;1:32:19.29",
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        "smiles": "C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C2CC[C@]1(O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-acetylbenzenesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-acetylbenzenesulfonate; 4-sulfoacetophenone",
            "MetaCyc: CPD-16866"
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        "deltagerr": 1.17,
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        "mass": 199.201,
        "name": "4-acetylbenzenesulfonate",
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        "pkb": "1:9:-7.42",
        "smiles": "CC(=O)c1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2,4-dichloro-5-oxofuran-2-yl)propanoate",
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        "aliases": [
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            "MetaCyc: CPD-18475"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.35,
        "formula": "C7H5Cl2O4",
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        "mass": 224.02,
        "name": "2-(2,4-dichloro-5-oxofuran-2-yl)propanoate",
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        "pkb": "1:12:-7.26",
        "smiles": "CC(C(=O)[O-])C1(Cl)C=C(Cl)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dilauroyl-phosphatidyl-ethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dilauroyl-phosphatidyl-ethanolamine",
            "MetaCyc: CPD-17088"
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        "comprised_of": null,
        "deltag": -354.19,
        "deltagerr": 2.34,
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        "linked_compound": null,
        "mass": 579.753,
        "name": "1,2-dilauroyl-phosphatidyl-ethanolamine",
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        "smiles": "CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2-methylbut-2-ene-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2-methylbut-2-ene-1,4-diol; MBDO",
            "MetaCyc: CPD-21404"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -54.91,
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        "linked_compound": null,
        "mass": 102.133,
        "name": "(E)-2-methylbut-2-ene-1,4-diol",
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        "pkb": "1:6:-2.53;1:7:-2.73",
        "smiles": "C/C(=C\\CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromo-4-(2,4-dibromophenoxy)phenol",
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        "aliases": [
            "Name: 2-bromo-4-(2,4-dibromophenoxy)phenol",
            "MetaCyc: CPD-20584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.08,
        "deltagerr": 4.33,
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        "linked_compound": null,
        "mass": 422.898,
        "name": "2-bromo-4-(2,4-dibromophenoxy)phenol",
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        "pka": "1:16:8.31",
        "pkb": "1:16:-6.62;1:17:-3.71",
        "smiles": "Oc1ccc(Oc2ccc(Br)cc2Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-allopyranose",
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        "aliases": [
            "Name: alpha-D-allopyranose; alpha-D-allose",
            "MetaCyc: CPD-15627"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
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        "mass": 180.157,
        "name": "alpha-D-allopyranose",
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        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
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        "smiles": "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
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    {
        "abbreviation": "DQ-2556",
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        "aliases": [
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            "MetaCyc: CPD0-2613"
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        "charge": 10000000,
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        "name": "DQ-2556",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-oxobutan-2-yl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-oxobutan-2-yl)acetamide; OBNA",
            "MetaCyc: CPD-15903"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 42.75,
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        "mass": 129.158,
        "name": "N-(3-oxobutan-2-yl)acetamide",
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            "EQU"
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        "pka": "1:2:18.44;1:7:13.49",
        "pkb": "1:8:-8.08;1:9:-1.72",
        "smiles": "CC(=O)NC(C)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "notoamide T",
        "abstract_compound": null,
        "aliases": [
            "Name: notoamide T",
            "MetaCyc: CPD-17358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 433.549,
        "name": "notoamide T",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-acetyl-3-lauroyl-4-isovaleroyl-3'-isovalerate",
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        "aliases": [
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        "linked_compound": null,
        "mass": 734.877,
        "name": "sucrose-2-acetyl-3-lauroyl-4-isovaleroyl-3'-isovalerate",
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    },
    {
        "abbreviation": "L-2-aminooctanedioate",
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        "aliases": [
            "Name: L-2-aminooctanedioate; L-2-aminooctanedioic acid",
            "MetaCyc: CPD-17965"
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        "mass": 188.203,
        "name": "L-2-aminooctanedioate",
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        "smiles": "[NH3+][C@@H](CCCCCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14-hydroxypreaspyridone A",
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        "aliases": [
            "Name: 14-hydroxypreaspyridone A",
            "MetaCyc: CPD-17152"
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        "deltag": -116.13,
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        "mass": 346.402,
        "name": "14-hydroxypreaspyridone A",
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        "pka": "1:15:14.74;1:20:12.08;1:21:9.47;1:23:13.82;1:24:3.39",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]",
            "MetaCyc: CPD-15207"
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        "charge": 0,
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        "deltagerr": 2.75,
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        "mass": 258.319,
        "name": "cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]",
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        "smiles": "CC(C)CC1NC(=O)/C(=C/c2ccccc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose mono-4-(2-methyl)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose mono-4-(2-methyl)butanoate; sucrose-4-(2-methyl)butanoate",
            "MetaCyc: CPD-19019"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -109.0,
        "deltagerr": 0.95,
        "formula": "C17H30O12",
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        "linked_compound": null,
        "mass": 426.417,
        "name": "sucrose mono-4-(2-methyl)butanoate",
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        "pka": "1:18:15.04;1:19:14.54;1:20:13.28;1:21:14.10;1:22:13.72;1:23:12.45;1:24:11.87",
        "pkb": "1:18:-2.98;1:19:-2.98;1:20:-3.46;1:21:-3.69;1:22:-3.69;1:23:-3.95;1:24:-4.04;1:26:-4.39",
        "smiles": "CCC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-MMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-MMP; 4-mercapto-4-methylpentan-2-one; 4-methyl-4-sulfanylpentan-2-one",
            "MetaCyc: CPD-21116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.02,
        "deltagerr": 1.38,
        "formula": "C6H12OS",
        "id": "cpd32364",
        "inchikey": "QRNZMFDCKKEPSX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.22,
        "name": "4-MMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.68;1:8:9.92",
        "pkb": "1:7:-7.30",
        "smiles": "CC(=O)CC(C)(C)S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-hydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta-hydroxy-beta-amyrin; daturadiol; olean-12-ene-3beta,6beta-diol",
            "MetaCyc: CPD-20244"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.16,
        "deltagerr": 12.64,
        "formula": "C30H50O2",
        "id": "cpd32365",
        "inchikey": "JYNBNJRQZZSLPN-NYVWVNPOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "6beta-hydroxy-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.12;1:32:14.49",
        "pkb": "1:31:-2.85;1:32:-2.93",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2,4-dinitrophenyl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2,4-dinitrophenyl)-L-cysteine",
            "MetaCyc: CPD-21124"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H9N3O6S",
        "id": "cpd32366",
        "inchikey": "QGTPCMCCGCVZQY-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.247,
        "name": "S-(2,4-dinitrophenyl)-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.80;1:13:0.68",
        "pkb": "1:10:9.04",
        "smiles": "[NH3+][C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-trans-heptadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-trans-heptadecenoyl-CoA; 10E-heptadecenoyl-CoA",
            "MetaCyc: CPD-15650"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -125.85,
        "deltagerr": 2.61,
        "formula": "C38H62N7O17P3S",
        "id": "cpd32367",
        "inchikey": "KFMWWNZRDBMYES-HEVZYKJKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.926,
        "name": "10-trans-heptadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:42:4.89;1:43:-7.46;1:44:-1.06;1:48:-3.87",
        "smiles": "CCCCCC/C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-(7Z)-hexadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-(7Z)-hexadecenoyl-CoA; 3-oxo-16:1-delta7-CoA; 3-oxo-7-cis-hexadecenoyl-CoA",
            "MetaCyc: CPD-19167"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -196.17,
        "deltagerr": 2.55,
        "formula": "C37H58N7O18P3S",
        "id": "cpd32368",
        "inchikey": "BUCIFQOXNYHEOO-YDGGZUKGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.883,
        "name": "3-oxo-(7Z)-hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.46;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06",
        "smiles": "CCCCCCCC/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "PMC",
        "abstract_compound": null,
        "aliases": [
            "Name: PMC; agrenal; chlorophenylmercury; hexason; phenylmercuric chloride",
            "MetaCyc: CPD-14709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5ClHg",
        "id": "cpd32369",
        "inchikey": "AWGTVRDHKJQFAX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.148,
        "name": "PMC",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[Hg]c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "F390-G",
        "abstract_compound": null,
        "aliases": [
            "Name: F390-G; coenzyme F390-G; factor 390 G",
            "MetaCyc: CPD-19661"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -886.22,
        "deltagerr": 5.37,
        "formula": "C39H42N10O25P2",
        "id": "cpd32370",
        "inchikey": "AGIBFKDQHBKZJS-BANWBAIDSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1113.768,
        "name": "F390-G",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.81;1:46:10.16;1:47:6.30;1:53:4.33;1:62:3.12;1:64:3.71;1:67:1.91;1:69:1.23",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cytosyl-4'-amino-beta-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: cytosyl-4'-amino-beta-D-glucuronate",
            "MetaCyc: CPD-17162"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.7,
        "deltagerr": 1.08,
        "formula": "C10H14N4O6",
        "id": "cpd32371",
        "inchikey": "LEKPBXWCFPKWSL-YOWKYNACSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.244,
        "name": "cytosyl-4'-amino-beta-D-glucuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.22;1:15:14.33;1:16:12.69;1:18:2.75",
        "pkb": "1:12:8.94;1:13:4.21;1:15:-3.50;1:16:-3.77;1:20:-6.50",
        "smiles": "Nc1ccn([C@@H]2O[C@H](C(=O)[O-])[C@@H]([NH3+])[C@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferriheme c",
        "abstract_compound": null,
        "aliases": [
            "Name: ferriheme c",
            "MetaCyc: CPD-17065"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H34FeN4O4S2",
        "id": "cpd32372",
        "inchikey": "HFAZTFNNTOMZIY-IDTMDVKXSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 682.634,
        "name": "ferriheme c",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.42;1:41:4.02;1:43:10.09;1:44:9.49",
        "pkb": "",
        "smiles": "CC1=C(CCC(=O)[O-])C2=Cc3c(CCC(=O)[O-])c(C)c4n3[Fe-]35n6c(c(C)c(C(C)S)c6=CC6=[N+]3C(=C4)C(C(C)S)=C6C)=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[FeO(OH)] monomer",
        "abstract_compound": null,
        "aliases": [
            "Name: [FeO(OH)] monomer",
            "MetaCyc: CPD-16500"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "FeO2",
        "id": "cpd32373",
        "inchikey": "IADHXOUMHIHGLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.854,
        "name": "[FeO(OH)] monomer",
        "notes": [
            "GC"
        ],
        "pka": "1:2:3.00",
        "pkb": "",
        "smiles": "O=[Fe][O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S881",
        "abstract_compound": null,
        "aliases": [
            "Name: S881; SMK; omega-sulfo-II-dihydromenaquinone-9; omega-sulfo-MK-9 DH-2; omega-sulfo-MK-9(H2); omega-sulfo-MK-9(II-H2); omega-sulfo-beta-dihydromenaquinone-9; omega-sulfo-dihydromenaquinone-9",
            "MetaCyc: CPD-18196"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.62,
        "deltagerr": 4.66,
        "formula": "C56H81O6S",
        "id": "cpd32374",
        "inchikey": "YLFBUPJPGZEDIM-HSHHTCJHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 882.312,
        "name": "S881",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:-1.38",
        "pkb": "1:57:-7.22;1:58:-9.16",
        "smiles": "CC1=C(C/C=C(\\C)CCCC(C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COS(=O)(=O)[O-])C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-6-deoxy-N- acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-6-deoxy-N- acetylglucosamine; UDP-N-acetyl-alpha-D-quinovosamine",
            "MetaCyc: CPD-15647"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -465.44,
        "deltagerr": 1.4,
        "formula": "C17H25N3O16P2",
        "id": "cpd32375",
        "inchikey": "INJACODUUNZJCO-WNSRFTAOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.342,
        "name": "UDP-6-deoxy-N- acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.07;1:19:9.70;1:23:13.95;1:24:13.14;1:25:14.57;1:26:12.62;1:29:3.18;1:31:1.74",
        "pkb": "1:23:-3.60;1:24:-3.66;1:25:-3.52;1:26:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-acetyl-3-isobutanoyl-4-isovaleroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-acetyl-3-isobutanoyl-4-isovaleroyl-3'-isovalerate",
            "MetaCyc: CPD-19058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.55,
        "deltagerr": 2.41,
        "formula": "C28H46O15",
        "id": "cpd32376",
        "inchikey": "AKWKWIHXNGCVIN-GWPJAQCUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.662,
        "name": "sucrose-2-acetyl-3-isobutanoyl-4-isovaleroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:14.96;1:30:14.39;1:31:13.55;1:35:12.82",
        "pkb": "1:29:-2.98;1:30:-2.98;1:31:-3.46;1:32:-7.05;1:35:-3.70;1:38:-3.98;1:42:-4.60;1:43:-5.34",
        "smiles": "CC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(glutathion-S-yl)-hydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(glutathion-S-yl)-hydroquinone; GS-HQ; GS-hydroquinone",
            "MetaCyc: CPD-19760"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -88.56,
        "deltagerr": 1.59,
        "formula": "C16H20N3O8S",
        "id": "cpd32377",
        "inchikey": "PBSYQNUIZQXWAE-UWVGGRQHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.409,
        "name": "2-(glutathion-S-yl)-hydroquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:14.66;1:19:12.51;1:20:11.37;1:21:9.72;1:24:3.27;1:27:1.71",
        "pkb": "1:17:9.10;1:20:-5.61;1:21:-5.76",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSc1cc(O)ccc1O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine D",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine D",
            "MetaCyc: CPD-20780"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30ClN2O3",
        "id": "cpd32378",
        "inchikey": "MQOOTRFGWJBTLQ-YPOWLORRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.98,
        "name": "ambiguine D",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.07;1:30:12.55;1:31:11.19",
        "pkb": "1:29:4.36;1:30:-4.31;1:31:-4.35;1:32:-4.57",
        "smiles": "C#[N+][C@]12C3OC3C(C)(C)C3=Nc4cccc5c4[C@]3(O)[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(hercyn-2-yl)-L-cysteine S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(hercyn-2-yl)-L-cysteine S-oxide; hercynylcysteine S-oxide; hercynylcysteine sulfoxide",
            "MetaCyc: CPD-15277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N4O5S",
        "id": "cpd32379",
        "inchikey": "CSTNDZVKJNPMIG-PTZMPWRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.374,
        "name": "S-(hercyn-2-yl)-L-cysteine S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.51;1:14:10.11;1:17:0.92;1:20:2.70",
        "pkb": "1:13:8.42;1:15:1.78",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c(S(=O)C[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylcytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylcytidine",
            "MetaCyc: CPD0-2495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.78,
        "deltagerr": 0.95,
        "formula": "C10H15N3O5",
        "id": "cpd32380",
        "inchikey": "ZAYHVCMSTBRABG-JXOAFFINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.246,
        "name": "5-methylcytidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.21;1:14:14.79;1:15:13.93;1:16:12.55",
        "pkb": "1:12:4.32;1:14:-2.98;1:15:-3.66;1:16:-3.79;1:18:-4.80",
        "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(5-O-phospho-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium-3-carbonyl adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(5-O-phospho-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium-3-carbonyl adenylate",
            "MetaCyc: CPD-20515"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -598.24,
        "deltagerr": 5.15,
        "formula": "C22H23N6O16P2S",
        "id": "cpd32381",
        "inchikey": "BXFOCKPGPXKYAL-HISDBWNOSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 722.47,
        "name": "1-(5-O-phospho-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium-3-carbonyl adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:31:11.76;1:36:1.37;1:37:6.26;1:39:0.07;1:47:-0.24",
        "pkb": "1:24:4.90;1:25:-7.46;1:26:-1.08;1:31:-4.22",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2cc(C(=O)[S-])c[n+]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ASM",
        "abstract_compound": null,
        "aliases": [
            "Name: ASM; BTH derivative; acibenzolar-S-methyl; benzo(1,2,3)-thiadiazole-7-carbothioic acid S-methyl ester; benzothiadiazole derivative",
            "MetaCyc: CPD-19219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.26,
        "deltagerr": 2.13,
        "formula": "C8H6N2OS2",
        "id": "cpd32382",
        "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.268,
        "name": "ASM",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:9:-1.32;1:11:-6.88",
        "smiles": "CSC(=O)c1cccc2nnsc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-dihydroxyphenyl)-3-(3-C-glucosyl-2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-dihydroxyphenyl)-3-(3-C-glucosyl-2,4,6-trihydroxyphenyl)propane-1,3-dione; 6C-alpha-D-glucosyl-2-hydroxyeriodictyol; 6C-beta-D-glucosyl-2-hydroxyeriodictyol; 8C-beta-D-glucosyl-2-hydroxyeriodictyol",
            "MetaCyc: 6C-Glc-2-hydroxyeriodictyol"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -367.24,
        "deltagerr": 3.2,
        "formula": "C21H22O12",
        "id": "cpd32383",
        "inchikey": "XAPBOCJASKMWEF-VJXVFPJBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.39,
        "name": "1-(3,4-dihydroxyphenyl)-3-(3-C-glucosyl-2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:10.40;1:23:8.01;1:25:12.30;1:27:11.54;1:28:7.34;1:30:9.22;1:31:12.95;1:32:14.23",
        "pkb": "1:23:-7.26;1:25:-6.33;1:27:-4.62;1:28:-6.43;1:30:-4.72;1:31:-3.65;1:32:-3.69",
        "smiles": "O=C(CC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "armillarinin",
        "abstract_compound": null,
        "aliases": [
            "Name: armillarinin",
            "MetaCyc: CPD-20201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -209.81,
        "deltagerr": 9.38,
        "formula": "C24H29ClO7",
        "id": "cpd32384",
        "inchikey": "XOGUZUVXPLTDMB-FUVFEPFRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.942,
        "name": "armillarinin",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.33;1:29:14.11;1:30:12.76",
        "pkb": "1:26:-6.69;1:27:-4.35;1:28:-7.38;1:29:-3.21;1:30:-3.77;1:31:-4.90",
        "smiles": "COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusicocca-1,10(14)-diene-8beta,16-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: fusicocca-1,10(14)-diene-8beta,16-diol",
            "MetaCyc: CPD-16838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.21,
        "deltagerr": 3.93,
        "formula": "C20H32O2",
        "id": "cpd32385",
        "inchikey": "YBMMUDUUHHUHPW-HTZGKGDFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "fusicocca-1,10(14)-diene-8beta,16-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.79;1:22:19.77",
        "pkb": "1:21:-1.63;1:22:-0.66",
        "smiles": "CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)/C3=C/[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-6-sulfo-D-gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-6-sulfo-D-gluconate; 6-deoxy-D-gluconate 6-sulfonate",
            "MetaCyc: CPD-18482"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -350.91,
        "deltagerr": 1.09,
        "formula": "C6H10O9S",
        "id": "cpd32386",
        "inchikey": "SBCIXDBITAKZCS-SQOUGZDYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.2,
        "name": "6-deoxy-6-sulfo-D-gluconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:15.31;1:8:12.64;1:9:14.36;1:10:13.43;1:11:2.97;1:14:-1.34",
        "pkb": "1:7:-3.58;1:8:-3.64;1:9:-3.72;1:10:-4.25",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(dihydroxymethyl)furan-2-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(dihydroxymethyl)furan-2-carbaldehyde",
            "MetaCyc: CPD-17102"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.1,
        "deltagerr": 1.4,
        "formula": "C6H6O4",
        "id": "cpd32387",
        "inchikey": "FJQLSMXKPJRYLC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.111,
        "name": "5-(dihydroxymethyl)furan-2-carbaldehyde",
        "notes": [
            "GC"
        ],
        "pka": "1:8:10.45;1:9:12.50",
        "pkb": "1:7:-8.20;1:8:-4.66;1:9:-4.66;1:10:-3.12",
        "smiles": "O=Cc1ccc(C(O)O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "preandiloid B",
        "abstract_compound": null,
        "aliases": [
            "Name: preandiloid B",
            "MetaCyc: CPD-17334"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.77,
        "deltagerr": 9.87,
        "formula": "C25H32O5",
        "id": "cpd32388",
        "inchikey": "CALHDWXNCZWYDF-UVHKRSBMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.525,
        "name": "preandiloid B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:11.45",
        "pkb": "1:26:-7.64;1:28:-6.99;1:30:-4.85",
        "smiles": "CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-monomyristin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-monomyristin; 1-myristoyl-sn-glycerol; 1-tetradecanoyl-sn-glycerol; alpha-monomyristin; glycerol myristate; glyceryl monomyristate",
            "MetaCyc: CPD-20406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 200.14,
        "deltagerr": 1.22,
        "formula": "C17H34O4",
        "id": "cpd32389",
        "inchikey": "DCBSHORRWZKAKO-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.453,
        "name": "1-monomyristin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.56;1:19:13.62",
        "pkb": "1:18:-2.97;1:19:-3.38;1:20:-7.04",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-epoxyhexane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-epoxyhexane; 2-butyloxirane",
            "MetaCyc: CPD-19036"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.11,
        "deltagerr": 1.0,
        "formula": "C6H12O",
        "id": "cpd32390",
        "inchikey": "WHNBDXQTMPYBAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.16,
        "name": "1,2-epoxyhexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:-4.18",
        "smiles": "CCCCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tert-butylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: tert-butylamine",
            "MetaCyc: CPD-15151"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 111.69,
        "deltagerr": 1.1,
        "formula": "C4H12N",
        "id": "cpd32391",
        "inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.145,
        "name": "tert-butylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:10.65",
        "smiles": "CC(C)(C)[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-D-idose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-D-idose",
            "MetaCyc: CPD-15756"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.77,
        "deltagerr": 0.29,
        "formula": "C6H12O6",
        "id": "cpd32392",
        "inchikey": "GZCGUPFRVQAUEE-ZXXMMSQZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "aldehydo-D-idose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.85;1:9:13.07;1:10:14.04;1:11:12.26;1:12:14.98",
        "pkb": "1:7:-7.63;1:8:-2.97;1:9:-3.89;1:10:-3.52;1:11:-3.68;1:12:-3.64",
        "smiles": "O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoyl-6-(2-methyl)butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoyl-6-(2-methyl)butyrate",
            "MetaCyc: CPD-20300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -513.63,
        "deltagerr": 3.36,
        "formula": "C33H56O15",
        "id": "cpd32393",
        "inchikey": "PZQLEJWUDYSKKW-GIRZQDQISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.796,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoyl-6-(2-methyl)butyrate",
        "notes": [
            "GC"
        ],
        "pka": "1:34:14.79;1:35:13.39;1:37:13.99;1:38:12.09",
        "pkb": "1:34:-2.98;1:35:-3.46;1:36:-7.06;1:37:-3.69;1:38:-4.04;1:43:-3.98;1:47:-4.60;1:48:-5.34",
        "smiles": "CCC(C)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@@H](OC(=O)CCC(C)C)[C@@H]1OC(=O)C(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-isobutyryI-neosolaniol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-isobutyryI-neosolaniol; 8-isobutyryIneosolaniol; B-NEO; neosolaniol 8-isobutyrate",
            "MetaCyc: CPD-18507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H32O9",
        "id": "cpd32394",
        "inchikey": "CZZOBJORBLRBLT-YFNLWJCCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.5,
        "name": "8-isobutyryI-neosolaniol",
        "notes": [
            "GC"
        ],
        "pka": "1:26:13.07",
        "pkb": "1:24:-6.55;1:25:-7.03;1:26:-3.64;1:27:-7.51;1:29:-3.93;1:32:-4.57",
        "smiles": "CC(=O)OC[C@]12C[C@H](OC(=O)C(C)C)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MKH2-4",
        "abstract_compound": null,
        "aliases": [
            "Name: MKH2-4; menaquinol(4); menaquinol-4",
            "MetaCyc: CPD-21305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.91,
        "deltagerr": 3.1,
        "formula": "C31H42O2",
        "id": "cpd32395",
        "inchikey": "NIOZAZRLJCBEGX-GHDNBGIDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.672,
        "name": "MKH2-4",
        "notes": [
            "GC"
        ],
        "pka": "1:32:11.30;1:33:9.38",
        "pkb": "1:32:-6.00;1:33:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-hydroxy-alpha-ionylideneacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-hydroxy-alpha-ionylideneacetate; 1'-hydroxy-alpha-ionylideneacetic acid",
            "MetaCyc: CPD-20093"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.61,
        "deltagerr": 1.52,
        "formula": "C15H21O3",
        "id": "cpd32396",
        "inchikey": "IWHNWHGZYZTRJT-NXECVXFDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.329,
        "name": "1'-hydroxy-alpha-ionylideneacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.77",
        "pkb": "1:18:-0.61",
        "smiles": "CC1=CCCC(C)(C)[C@@]1(O)/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-methylpropyl)hydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-methylpropyl)hydroxylamine; N-hydroxy-2-methylpropan-1-amine; isobutylhydroxylamine",
            "MetaCyc: CPD-14697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -31.6,
        "deltagerr": 0.6,
        "formula": "C4H11NO",
        "id": "cpd32397",
        "inchikey": "NDCGVLJXFQKXOF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.137,
        "name": "N-(2-methylpropyl)hydroxylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:16.11",
        "pkb": "1:5:5.20;1:6:-2.32",
        "smiles": "CC(C)CNO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-6-phospho-D-gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-6-phospho-D-gluconate; 2-deoxy-D-gluconate 6-phosphate",
            "MetaCyc: CPD-19599"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -336.29,
        "deltagerr": 0.3,
        "formula": "C6H10O9P",
        "id": "cpd32398",
        "inchikey": "LTHDIZOWAIGONP-KODRXGBYSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.113,
        "name": "2-deoxy-6-phospho-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.32;1:8:14.21;1:10:6.62;1:11:12.93;1:12:1.49;1:14:4.00",
        "pkb": "1:7:-3.30;1:8:-3.54;1:11:-3.61",
        "smiles": "O=C([O-])C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-oxo-L-prolyl-glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-oxo-L-prolyl-glycine; L-pyroglutamyl-glycine",
            "MetaCyc: CPD-20361"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.58,
        "deltagerr": 0.93,
        "formula": "C7H9N2O4",
        "id": "cpd32399",
        "inchikey": "HLPLTUJPJMFPMP-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.159,
        "name": "5-oxo-L-prolyl-glycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.96;1:9:11.17;1:11:3.63",
        "pkb": "1:10:-2.19;1:13:-5.03",
        "smiles": "O=C([O-])CNC(=O)[C@@H]1CCC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-hydroxydecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-hydroxydecanoyl-CoA; omega-hydroxydecanoyl-CoA",
            "MetaCyc: CPD-17618"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -310.38,
        "deltagerr": 2.09,
        "formula": "C31H50N7O18P3S",
        "id": "cpd32400",
        "inchikey": "UHIMVRQSLLJWIA-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 933.753,
        "name": "10-hydroxydecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06;1:42:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetyl-NADH",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetyl-NADH",
            "MetaCyc: CPD0-2573"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32401",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-acetyl-NADH",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-NAD+",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-NAD+",
            "MetaCyc: CPD-16008"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -287.99,
        "deltagerr": 1.65,
        "formula": "C21H26N7O14P2",
        "id": "cpd32402",
        "inchikey": "BAWFJGJZGIEFAR-OPDHFMQKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 662.422,
        "name": "alpha-NAD+",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:11.38;1:31:11.94;1:32:12.70;1:35:1.85;1:37:2.28",
        "pkb": "1:24:4.93;1:25:-7.46;1:26:-1.05;1:31:-4.22;1:32:-3.85",
        "smiles": "NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "calonectrin",
        "abstract_compound": null,
        "aliases": [
            "Name: calonectrin",
            "MetaCyc: CPD-18411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O6",
        "id": "cpd32403",
        "inchikey": "IGDIDZAQDRAJRB-GRGGRPSZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.411,
        "name": "calonectrin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-6.71;1:21:-7.31;1:23:-3.93;1:25:-4.57",
        "smiles": "CC(=O)OC[C@]12CCC(C)=CC1OC1[C@H](OC(C)=O)C[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "an unsaturated pectate trisaccharide",
        "abstract_compound": null,
        "aliases": [
            "Name: an unsaturated pectate trisaccharide",
            "MetaCyc: CPD-17706"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -416.26,
        "deltagerr": 1.24,
        "formula": "C18H21O18",
        "id": "cpd32404",
        "inchikey": "OJSLFVXSYWEYPC-JKDSQNFWSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.353,
        "name": "an unsaturated pectate trisaccharide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.93;1:12:19.30;1:23:13.33;1:24:12.36;1:26:2.52;1:27:3.03;1:29:3.55;1:31:11.29",
        "pkb": "1:23:-3.95;1:24:-3.95;1:31:-4.40",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@@H](C(=O)[O-])O[C@H](O[C@H]3[C@@H](C(=O)[O-])O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine G nitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine G nitrile",
            "MetaCyc: CPD-20789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28N2",
        "id": "cpd32405",
        "inchikey": "WBJRBYKJNBYZBT-QLXKLKPCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.521,
        "name": "ambiguine G nitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:28:15.71",
        "pkb": "",
        "smiles": "C=C[C@@]1(C)CC[C@H]2C3=C1C=C(C#N)C(C)(C)c1[nH]c4cccc(c4c13)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-9-methoxycamptothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-9-methoxycamptothecin",
            "MetaCyc: CPD-21276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.66,
        "deltagerr": 5.06,
        "formula": "C21H18N2O6",
        "id": "cpd32406",
        "inchikey": "PYOJODNTFHIGRT-ZYZRXSCRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.383,
        "name": "5-hydroxy-9-methoxycamptothecin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.46;1:27:11.62",
        "pkb": "1:22:3.43;1:24:-3.95;1:25:-5.76;1:26:-7.76;1:27:-4.24;1:28:-6.56",
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(O)c2cc3c(OC)cccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-L-aspartate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-L-aspartate; Leu-Asp",
            "MetaCyc: CPD-20382"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.5,
        "deltagerr": 0.72,
        "formula": "C10H17N2O5",
        "id": "cpd32407",
        "inchikey": "DVCSNHXRZUVYAM-BQBZGAKWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.255,
        "name": "L-leucyl-L-aspartate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.64;1:14:5.43;1:17:3.55",
        "pkb": "1:11:8.43;1:15:-3.76",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-chloro-3-methylcatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-chloro-3-methylcatechol",
            "MetaCyc: CPD-18116"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.66,
        "deltagerr": 1.02,
        "formula": "C7H7ClO2",
        "id": "cpd32408",
        "inchikey": "IRYAHOGVOVVMOG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.584,
        "name": "4-chloro-3-methylcatechol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:8.98;1:10:12.35",
        "pkb": "1:9:-6.59;1:10:-6.61",
        "smiles": "Cc1c(Cl)ccc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3,4'-O-diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3,4'-O-diglucoside",
            "MetaCyc: CPD-14753"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -494.04,
        "deltagerr": 4.54,
        "formula": "C27H29O17",
        "id": "cpd32409",
        "inchikey": "RPVIQWDFJPYNJM-DEFKTLOSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.524,
        "name": "quercetin 3,4'-O-diglucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:6.37;1:31:9.34;1:32:7.95;1:34:13.18;1:36:13.93;1:37:14.80;1:38:11.93;1:39:12.48",
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        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrobisanhydrobacterioruberin",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrobisanhydrobacterioruberin",
            "MetaCyc: CPD-18007"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 973.5,
        "deltagerr": 6.27,
        "formula": "C50H74O2",
        "id": "cpd32410",
        "inchikey": "DBVNNKGZPLOLDX-VFYNWLBVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.133,
        "name": "dihydrobisanhydrobacterioruberin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:19.40;1:52:19.47",
        "pkb": "1:51:-1.16;1:52:-0.56",
        "smiles": "CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-4-methylnon-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-4-methylnon-3-enoate",
            "MetaCyc: CPD-21096"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.8,
        "deltagerr": 0.68,
        "formula": "C10H17O2",
        "id": "cpd32411",
        "inchikey": "QQZVHSKDJXHMBX-CLFYSBASSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.243,
        "name": "(Z)-4-methylnon-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:5.13",
        "pkb": "",
        "smiles": "CCCCC/C(C)=C\\CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-4-sulfanylpentan-2-ol-[CysGly] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-4-sulfanylpentan-2-ol-[CysGly] conjugate; S-(4-hydroxy-2-methylpentan-2-yl)-L-cysteinylglycine",
            "MetaCyc: CPD-21130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.09,
        "deltagerr": 1.18,
        "formula": "C11H22N2O4S",
        "id": "cpd32412",
        "inchikey": "CSMMXTQTGGNYRG-MQWKRIRWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.366,
        "name": "4-methyl-4-sulfanylpentan-2-ol-[CysGly] conjugate",
        "notes": [
            "GC"
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        "pka": "1:13:14.43;1:14:15.65;1:16:3.75",
        "pkb": "1:12:8.05;1:14:-2.53;1:17:-4.93",
        "smiles": "CC(O)CC(C)(C)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pneumocandin Ao",
        "abstract_compound": null,
        "aliases": [
            "Name: pneumocandin Ao",
            "MetaCyc: CPD-17738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 271.29,
        "deltagerr": 6.3,
        "formula": "C51H82N8O17",
        "id": "cpd32413",
        "inchikey": "DFQUSLQYURJBIT-KGPSKUFKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1079.252,
        "name": "pneumocandin Ao",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:53:12.48;1:54:11.41;1:55:11.74;1:56:13.67;1:57:11.02;1:61:9.46;1:69:13.04;1:72:12.09",
        "pkb": "1:61:-5.96;1:69:-3.55;1:72:-3.78",
        "smiles": "CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Val-L-Arg-APPA",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Val-L-Arg-APPA; L-valyl-L-arginyl-2-amino-5-phosphono-3-cis-pentenoate; L-valyl-L-arginyl-2-amino-5-phosphono-3-cis-pentenoic acid; rhizocticin B",
            "MetaCyc: CPD-16792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -308.01,
        "deltagerr": 2.46,
        "formula": "C16H31N6O7P",
        "id": "cpd32414",
        "inchikey": "NPKRTHUUAUNSDZ-JKRRRGHXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.431,
        "name": "L-Val-L-Arg-APPA",
        "notes": [
            "GC"
        ],
        "pka": "1:21:12.60;1:22:13.69;1:25:3.35;1:27:8.55;1:28:1.73",
        "pkb": "1:17:7.94;1:19:11.82;1:20:-1.01",
        "smiles": "CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C40 PPM",
        "abstract_compound": null,
        "aliases": [
            "Name: C40 PPM; octaprenylphospho-beta-D-mannose",
            "MetaCyc: CPD-19967"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -278.53,
        "deltagerr": 3.2,
        "formula": "C46H84O9P",
        "id": "cpd32415",
        "inchikey": "UXLGLNOCNZOWAN-ZSVNYSRVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 812.138,
        "name": "C40 PPM",
        "notes": [
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        "pka": "1:47:15.03;1:48:13.20;1:49:14.42;1:50:12.21;1:52:1.58",
        "pkb": "1:47:-2.98;1:48:-3.65;1:49:-3.68;1:50:-3.96;1:54:-4.40",
        "smiles": "C/C(=C/COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(+)-3,6,8-trimethylallantoin",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(+)-3,6,8-trimethylallantoin",
            "MetaCyc: CPD-16699"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 51.19,
        "deltagerr": 2.62,
        "formula": "C7H12N4O3",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 200.197,
        "name": "S-(+)-3,6,8-trimethylallantoin",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:4:16.21;1:8:14.78;1:9:10.58",
        "pkb": "1:13:-3.03;1:14:-9.49",
        "smiles": "CNC(=O)N(C)[C@@H]1NC(=O)N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desmosine",
        "abstract_compound": null,
        "aliases": [
            "Name: desmosine",
            "MetaCyc: CPD-20415"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.93,
        "deltagerr": 1.89,
        "formula": "C24H40N5O8",
        "id": "cpd32417",
        "inchikey": "VEVRNHHLCPGNDU-MUGJNUQGSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.609,
        "name": "desmosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:1.04;1:33:1.86;1:35:1.49;1:37:2.30",
        "pkb": "1:25:9.70;1:26:9.35;1:27:10.12;1:28:8.92",
        "smiles": "[NH3+][C@@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])c(CCC[C@H]([NH3+])C(=O)[O-])c(CC[C@H]([NH3+])C(=O)[O-])c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delta-N-(phosphonacetyl)-L-ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-N-(phosphonacetyl)-L-ornithine",
            "MetaCyc: CPD-19529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.09,
        "deltagerr": 1.91,
        "formula": "C7H16N3O6P",
        "id": "cpd32418",
        "inchikey": "AZQDWDSZJWLIQL-AKGZTFGVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.186,
        "name": "delta-N-(phosphonacetyl)-L-ornithine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.68;1:13:2.34;1:15:8.16;1:16:1.53",
        "pkb": "1:8:9.46;1:9:8.90",
        "smiles": "[NH3+]CC(C[C@H]([NH3+])C(=O)[O-])NC(=O)CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fumiquinazoline F-indoline-3'-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: fumiquinazoline F-indoline-3'-ol",
            "MetaCyc: CPD-17881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.87,
        "deltagerr": 3.43,
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        "id": "cpd32419",
        "inchikey": "RVQNOOJOTDDOBU-LKNMKHRSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.406,
        "name": "fumiquinazoline F-indoline-3'-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:11.09;1:28:12.86",
        "pkb": "1:22:3.58;1:24:5.28;1:26:-5.37;1:28:-3.75",
        "smiles": "C[C@@H]1NC(=O)[C@@H](C[C@@]2(O)C=Nc3ccccc32)n2c1nc1ccccc1c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxybenzimidazole ribotide phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxybenzimidazole ribotide phosphate; N1-(5'-phospho-alpha-D-ribosyl)-5-hydroxylbenzimidazole; [(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-hydroxy-1,3-benzodiazol-1-yl)oxolan-2-yl]methyl phosphate",
            "MetaCyc: CPD-20830"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -326.06,
        "deltagerr": 2.1,
        "formula": "C12H13N2O8P",
        "id": "cpd32420",
        "inchikey": "GQAJLLSELVPXGK-KKOKHZNYSA-L",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 344.217,
        "name": "5-hydroxybenzimidazole ribotide phosphate",
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        "pka": "1:15:9.13;1:16:13.98;1:17:12.46;1:18:1.22;1:20:6.40",
        "pkb": "1:13:5.71;1:15:-5.55;1:16:-3.67;1:17:-3.85;1:22:-4.68",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](n2cnc3cc(O)ccc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "andilesin A",
        "abstract_compound": null,
        "aliases": [
            "Name: andilesin A",
            "MetaCyc: CPD-17339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H32O6",
        "id": "cpd32421",
        "inchikey": "SJSNDUDHAXBERS-ABGUQTIISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.524,
        "name": "andilesin A",
        "notes": [
            "GC"
        ],
        "pka": "1:27:14.04",
        "pkb": "1:26:-6.59;1:27:-3.22;1:28:-7.17;1:29:-7.81",
        "smiles": "CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@]3(CC[C@@H]12)[C@@]41COC(=O)[C@H]1[C@H]5O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-1,2-butanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-1,2-butanediol; 2-methyl-butane-1,2-diol",
            "MetaCyc: CPD-19060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.87,
        "deltagerr": 0.4,
        "formula": "C5H12O2",
        "id": "cpd32422",
        "inchikey": "DOPZLYNWNJHAOS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.149,
        "name": "2-methyl-1,2-butanediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.49;1:7:14.04",
        "pkb": "1:6:-3.07;1:7:-3.10",
        "smiles": "CCC(C)(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nocamycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: nocamycin E",
            "MetaCyc: CPD-20546"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H29NO9",
        "id": "cpd32423",
        "inchikey": "YDAVVQGHGNWHJN-VKHKOGBQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.513,
        "name": "nocamycin E",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.93;1:10:14.52;1:19:17.26;1:26:11.73;1:27:5.35;1:32:4.17",
        "pkb": "1:27:-6.25;1:30:-1.69;1:33:-4.23",
        "smiles": "CC(/C=C/C([O-])=C1\\C(=O)CNC1=O)=C\\[C@@H](C)[C@H]1OC23OC(C(=O)C[C@]2(C)O[C@H](C)C3C(=O)[O-])[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-GlcA-(1->4)-alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-GlcA-(1->4)-alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP; beta-D-glucuronosyl-(1->4)-alpha-D-galacturonosyl-(1->4)-beta-D-glucuronosyl-(1->4)-beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17890"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -755.76,
        "deltagerr": 7.66,
        "formula": "C79H125O27P",
        "id": "cpd32424",
        "inchikey": "UTFIBNQQDSYABV-MHHNNVCCSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1537.814,
        "name": "beta-D-GlcA-(1->4)-alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "notes": [
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        "pka": "1:70:19.49;1:71:19.00;1:72:12.37;1:89:19.98;1:90:3.13;1:92:3.63;1:94:2.64;1:96:1.57",
        "pkb": "1:89:-3.96",
        "smiles": "C/C(=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](C(=O)[O-])[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-hydroxy-dADP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxy-dADP",
            "MetaCyc: CPD-15019"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -535.45,
        "deltagerr": 2.86,
        "formula": "C10H14N4O11P2",
        "id": "cpd32425",
        "inchikey": "RGCWQFWZZIIGSL-VCXZVJRYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.188,
        "name": "8-hydroxy-dADP",
        "notes": [
            "GC"
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        "pka": "1:13:8.59;1:15:14.04;1:16:12.83;1:19:1.75;1:20:7.09;1:22:3.17",
        "pkb": "1:11:7.67;1:15:-3.24;1:16:-3.77;1:24:-4.78",
        "smiles": "O=c1[nH]c2c(n1[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O1)[NH+]=CNC2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ti2+",
        "abstract_compound": null,
        "aliases": [
            "Name: Ti2+",
            "MetaCyc: CPD-19582"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ti",
        "id": "cpd32426",
        "inchikey": "MJOXZELXZLIYPI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 47.867,
        "name": "Ti2+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Ti+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha, 14alpha-dimethyl ergosta-8,25(27)-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha, 14alpha-dimethyl ergosta-8,25(27)-dienol",
            "MetaCyc: CPD-14889"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.21,
        "deltagerr": 9.58,
        "formula": "C30H50O",
        "id": "cpd32427",
        "inchikey": "ZNGUCFLTOCTQKJ-XIEKADKWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.724,
        "name": "4alpha, 14alpha-dimethyl ergosta-8,25(27)-dienol",
        "notes": [
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            "EQ"
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        "pka": "1:31:18.96",
        "pkb": "1:31:-1.07",
        "smiles": "C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4alpha,14alpha-dimethyl-porifersta-8,25(27)-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4alpha,14alpha-dimethyl-porifersta-8,25(27)-dienol; Stigmasta-8,25-dien-3-ol, 4,14-dimethyl-, (3beta,4alpha,5alpha,24S)-",
            "MetaCyc: CPD-14905"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.83,
        "deltagerr": 9.58,
        "formula": "C31H52O",
        "id": "cpd32428",
        "inchikey": "UULZCTIPCNJXAT-HRAIJHJPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.751,
        "name": "4alpha,14alpha-dimethyl-porifersta-8,25(27)-dienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:18.96",
        "pkb": "1:32:-1.07",
        "smiles": "C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-HEP-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: b-HEP-1:5",
            "MetaCyc: B-HEP-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32429",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-HEP-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-D-beta-fucofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-D-beta-fucofuranose; dTDP-beta-D-fuco-(1->4)-furanose",
            "MetaCyc: CPD-15407"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -440.19,
        "deltagerr": 1.39,
        "formula": "C16H24N2O15P2",
        "id": "cpd32430",
        "inchikey": "NPFKVELMLMVECN-XDLUZWQFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.317,
        "name": "dTDP-D-beta-fucofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.96;1:19:14.72;1:20:14.12;1:21:13.59;1:22:12.27;1:26:3.18;1:28:1.73",
        "pkb": "1:19:-3.06;1:20:-3.24;1:21:-3.68;1:22:-3.96;1:30:-4.31",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3O[C@@H](C(C)O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrolipastatin",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydrolipastatin; tetrahydrolipstatin",
            "MetaCyc: CPD-19866"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 392.03,
        "deltagerr": 2.45,
        "formula": "C29H53NO5",
        "id": "cpd32431",
        "inchikey": "AHLBNYSZXLDEJQ-FWEHEUNISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.741,
        "name": "tetrahydrolipastatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:12.74",
        "pkb": "1:31:-1.44;1:32:-7.00;1:33:-7.74",
        "smiles": "CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ImmA-TP",
        "abstract_compound": null,
        "aliases": [
            "Name: ImmA-TP; immucillin-A triphosphate",
            "MetaCyc: CPD0-2585"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32432",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "ImmA-TP",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-16:0-2-lysophosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-16:0-2-lysophosphatidylinositol; 1-hexadecanoyl-sn-glycero-3-phosphoinositol; 1-palmitoyl-sn-glycero-3-phosphoinositol; 1-palmitoylglycerophosphoinositol",
            "MetaCyc: CPD-21233"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -501.91,
        "deltagerr": 2.15,
        "formula": "C25H48O12P",
        "id": "cpd32433",
        "inchikey": "UOXRPRZMAROFPH-OAOCPRPWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.621,
        "name": "1-16:0-2-lysophosphatidylinositol",
        "notes": [
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            "EQ"
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        "pka": "1:26:12.34;1:28:15.38;1:29:14.60;1:30:13.94;1:31:12.93;1:32:13.47;1:34:1.83",
        "pkb": "1:26:-3.40;1:27:-7.04;1:28:-3.65;1:29:-3.65;1:30:-3.65;1:31:-3.67;1:32:-3.67",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "25-azacycloartenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 25-azacycloartenol",
            "MetaCyc: CPD-19590"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H52N",
        "id": "cpd32434",
        "inchikey": "XTIVLZHYUMCAGL-KEZXGBEYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.729,
        "name": "25-azacycloartenol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:30:9.79",
        "smiles": "C[C@H](CCC[NH+](C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC[C@@]45C[C@@]35CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-(4-hydroxyphenyl)nonadecanoyl adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-(4-hydroxyphenyl)nonadecanoyl adenylate",
            "MetaCyc: CPD-18659"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -265.87,
        "deltagerr": 3.6,
        "formula": "C35H53N5O9P",
        "id": "cpd32435",
        "inchikey": "XXXMYDPTLCPNMO-CQFMLMEWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.806,
        "name": "19-(4-hydroxyphenyl)nonadecanoyl adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:18.54;1:41:10.30;1:43:13.98;1:44:12.46;1:46:0.83",
        "pkb": "1:36:-6.38;1:37:3.94;1:38:-7.46;1:39:-1.06;1:41:-5.44;1:43:-3.67;1:44:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCCCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate; L-2-(4-hydroxybenzothiazol-2-yl)-2-thiazoline acid; L-firefly luciferin; L-photinus luciferin",
            "MetaCyc: CPD-20206"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.07,
        "deltagerr": 2.41,
        "formula": "C11H7N2O3S2",
        "id": "cpd32436",
        "inchikey": "BJGNCJDXODQBOB-ZETCQYMHSA-M",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.308,
        "name": "(4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate",
        "notes": [
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        "pka": "1:14:9.22;1:15:3.58",
        "pkb": "1:12:1.14;1:13:-1.19;1:14:-5.53",
        "smiles": "O=C([O-])[C@@H]1CSC(c2nc3ccc(O)cc3s2)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Sch37137",
        "abstract_compound": null,
        "aliases": [
            "Name: Sch37137",
            "MetaCyc: CPD-18310"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.55,
        "deltagerr": 1.5,
        "formula": "C10H16N4O6",
        "id": "cpd32437",
        "inchikey": "QZCAFCAHKABCMV-LRUBVUKESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.26,
        "name": "Sch37137",
        "notes": [
            "GC",
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        "pka": "1:6:18.03;1:12:15.22;1:13:12.65;1:14:13.45;1:18:3.25",
        "pkb": "1:11:8.39",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)C1OC1C(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-dec-3-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-dec-3-enoyl-CoA; 3-trans-decenoyl-CoA; 3E-decenoyl-CoA; trans-dec-3-enoyl-CoA",
            "MetaCyc: CPD-15692"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -273.96,
        "deltagerr": 2.24,
        "formula": "C31H48N7O17P3S",
        "id": "cpd32438",
        "inchikey": "CQGVNMQHZQJNII-ZJZQAHHTSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.738,
        "name": "(3E)-dec-3-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.61;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06;1:41:-3.87",
        "smiles": "CCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoate; juniperonate",
            "MetaCyc: CPD-17477"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 320.84,
        "deltagerr": 1.82,
        "formula": "C20H31O2",
        "id": "cpd32439",
        "inchikey": "JDKIKEYFSJUYJZ-OUJQXAOTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.464,
        "name": "(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.89",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "noroxopluviine",
        "abstract_compound": null,
        "aliases": [
            "Name: noroxopluviine",
            "MetaCyc: CPD-19436"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO3",
        "id": "cpd32440",
        "inchikey": "LIWLTUWHHWEKGM-HZPDHXFCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.315,
        "name": "noroxopluviine",
        "notes": [
            "GC"
        ],
        "pka": "1:3:18.13;1:15:14.94;1:19:9.81",
        "pkb": "1:17:7.38;1:18:-8.28;1:19:-5.11;1:20:-5.41",
        "smiles": "COc1cc2c(cc1O)C[NH+]1CCC3=CCC(=O)[C@@H]2[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(Gly-Pro)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(Gly-Pro); cyclo(glycyl-L-prolyl)",
            "MetaCyc: CPD-20368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.6,
        "deltagerr": 1.88,
        "formula": "C7H10N2O2",
        "id": "cpd32441",
        "inchikey": "OWOHLURDBZHNGG-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.168,
        "name": "cyclo(Gly-Pro)",
        "notes": [
            "GC"
        ],
        "pka": "1:4:18.61;1:8:11.35",
        "pkb": "1:10:-6.10;1:11:-4.19",
        "smiles": "O=C1NCC(=O)N2CCC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-aminohex-4-ynoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-aminohex-4-ynoate; L-2-amino-4-hexynoate; L-2-amino-4-hexynoic acid",
            "MetaCyc: CPD-19573"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.1,
        "deltagerr": 4.65,
        "formula": "C6H9NO2",
        "id": "cpd32442",
        "inchikey": "VDWGCMRALYSYJV-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.143,
        "name": "(2S)-2-aminohex-4-ynoate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.24",
        "pkb": "1:7:9.18",
        "smiles": "CC#CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-secoisolariciresinol diglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-secoisolariciresinol diglucoside",
            "MetaCyc: CPD-16684"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.54,
        "deltagerr": 2.44,
        "formula": "C32H46O16",
        "id": "cpd32443",
        "inchikey": "SBVBJPHMDABKJV-HEGAIRQKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 686.706,
        "name": "(+)-secoisolariciresinol diglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:9.96;1:36:10.55;1:37:12.99;1:38:13.49;1:39:14.46;1:40:15.04;1:41:11.93;1:42:12.44",
        "pkb": "1:35:-5.06;1:36:-5.06;1:37:-3.65;1:38:-3.65;1:39:-3.68;1:40:-3.68;1:41:-3.95;1:42:-3.95",
        "smiles": "COc1cc(C[C@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)Cc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dithioholothin",
        "abstract_compound": null,
        "aliases": [
            "Name: dithioholothin; reduced holothin",
            "MetaCyc: CPD-18198"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 37.71,
        "deltagerr": 3.81,
        "formula": "C5H5N2OS2",
        "id": "cpd32444",
        "inchikey": "ZOBRMFOBEGTXDO-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.235,
        "name": "dithioholothin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.98;1:9:5.44;1:10:8.66",
        "pkb": "1:6:1.69",
        "smiles": "NC1=C(S)/C(=C\\[S-])NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a [glycerolipid]-(11Z,14Z)-icosa-11,14-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: a [glycerolipid]-(11Z,14Z)-icosa-11,14-dienoate; a [glycerolipid]-(11Z,14Z)-icosadienoate",
            "MetaCyc: CPD-17351"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H35OR",
        "id": "cpd32445",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a [glycerolipid]-(11Z,14Z)-icosa-11,14-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.46",
        "smiles": "*C(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dechlorogriseofulvin",
        "abstract_compound": null,
        "aliases": [
            "Name: dechlorogriseofulvin",
            "MetaCyc: CPD-17801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -122.51,
        "deltagerr": 3.81,
        "formula": "C17H18O6",
        "id": "cpd32446",
        "inchikey": "QPCYNIYZPDJCMB-XLFHBGCDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.326,
        "name": "dechlorogriseofulvin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:19.62",
        "pkb": "1:18:-7.83;1:19:-8.91;1:20:-4.75;1:21:-5.60;1:22:-4.30;1:23:-5.13",
        "smiles": "COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-(alpha-D-glucopyranosyl)-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(alpha-D-glucopyranosyl)-sn-glycerol 3-phosphate",
            "MetaCyc: CPD-18011"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.66,
        "deltagerr": 0.45,
        "formula": "C9H17O11P",
        "id": "cpd32447",
        "inchikey": "PLJAVYDLNJODGD-NZJLWHDDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.2,
        "name": "2-O-(alpha-D-glucopyranosyl)-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.17;1:11:14.68;1:12:14.21;1:13:13.18;1:14:12.21;1:15:1.24;1:16:6.26",
        "pkb": "1:10:-2.98;1:11:-2.98;1:12:-3.65;1:13:-3.68;1:14:-3.95;1:19:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-pyridazinecarboxylic acid, hexahydro-",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-pyridazinecarboxylic acid, hexahydro-; diazinane-3-carboxylic acid; hexahydropyridazine-3-carboxylic acid; piperazate; piperazic pcid",
            "MetaCyc: CPD-14811"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 32.55,
        "deltagerr": 1.46,
        "formula": "C5H9N2O2",
        "id": "cpd32448",
        "inchikey": "BZIBRGSBQKLEDC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.138,
        "name": "3-pyridazinecarboxylic acid, hexahydro-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.06",
        "pkb": "1:6:5.81;1:7:1.54",
        "smiles": "O=C([O-])C1CCCNN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-formylphenyl beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-formylphenyl beta-D-glucopyranoside; helicin; salicylaldehyde beta-D-glucopyranoside",
            "MetaCyc: CPD-20131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.82,
        "deltagerr": 1.08,
        "formula": "C13H16O7",
        "id": "cpd32449",
        "inchikey": "BGOFCVIGEYGEOF-UJPOAAIJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.265,
        "name": "2-formylphenyl beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.03;1:16:13.20;1:17:14.42;1:18:12.20",
        "pkb": "1:14:-7.35;1:15:-2.98;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:19:-5.39;1:20:-4.31",
        "smiles": "O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "castasterone 22-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: castasterone 22-O-sulfate",
            "MetaCyc: CPD-19795"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -267.7,
        "deltagerr": 7.18,
        "formula": "C28H47O8S",
        "id": "cpd32450",
        "inchikey": "JMSXZQCXTAJBSO-YLNAYWRASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 543.734,
        "name": "castasterone 22-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:30:14.18;1:31:15.34;1:32:13.60;1:33:-1.09",
        "pkb": "1:29:-7.43;1:30:-3.16;1:31:-3.15;1:32:-3.29",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "domiphen",
        "abstract_compound": null,
        "aliases": [
            "Name: domiphen",
            "MetaCyc: CPD-20889"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 79.91,
        "deltagerr": 2.43,
        "formula": "C22H40NO",
        "id": "cpd32451",
        "inchikey": "YXUPZGKORWTXID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.564,
        "name": "domiphen",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:24:-4.87",
        "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3,4,5-tetramethyl-7-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentyl]-2,3-dihydro-1H,7H-naphtho[1,8-fg]pteridine-9,11(8H,10H)-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3,4,5-tetramethyl-7-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentyl]-2,3-dihydro-1H,7H-naphtho[1,8-fg]pteridine-9,11(8H,10H)-dione; prenylated FMNH2; prenylated reduced flavin mononucleotide",
            "MetaCyc: CPD-18260"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N4O9P",
        "id": "cpd32452",
        "inchikey": "GLNFBGKHGHVPRL-IYOUNJFTSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.466,
        "name": "3,3,4,5-tetramethyl-7-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentyl]-2,3-dihydro-1H,7H-naphtho[1,8-fg]pteridine-9,11(8H,10H)-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:11.78;1:24:8.20;1:27:15.15;1:28:14.07;1:29:12.92;1:32:1.50;1:34:6.51",
        "pkb": "1:26:-0.48;1:27:-3.36;1:28:-3.54;1:29:-3.62",
        "smiles": "Cc1cc2c3c(c1C)C(C)(C)CCN3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-3,7-dimethyl-2,6-octadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-3,7-dimethyl-2,6-octadienoate",
            "MetaCyc: CPD-19249"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 110.28,
        "deltagerr": 1.04,
        "formula": "C10H15O2",
        "id": "cpd32453",
        "inchikey": "ZHYZQXUYZJNEHD-CLFYSBASSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.227,
        "name": "(2Z)-3,7-dimethyl-2,6-octadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:5.06",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorophyll f",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll f",
            "MetaCyc: CPD-18897"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H69MgN4O6",
        "id": "cpd32454",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 906.478,
        "name": "chlorophyll f",
        "notes": [
            "GC"
        ],
        "pka": "1:51:12.58",
        "pkb": "1:60:-7.57;1:61:-6.66;1:62:-8.27;1:63:-7.13",
        "smiles": "C=Cc1c(C=O)c2n3c1C=c1c(C)c(CC)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=C3[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(=C2)N3~1)[C@@H](C(=O)OC)C5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-glucopyranosyl-D-glucitol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucopyranosyl-(1->4)-D-glucitol",
            "MetaCyc: CPD-16555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -383.92,
        "deltagerr": 1.97,
        "formula": "C12H24O11",
        "id": "cpd32455",
        "inchikey": "VQHSOMBJVWLPSR-WELRSGGNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.315,
        "name": "4-O-beta-D-glucopyranosyl-D-glucitol",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.04;1:15:14.61;1:16:14.18;1:17:13.60;1:18:12.71;1:19:13.16;1:20:15.68;1:21:12.10",
        "pkb": "1:14:-2.97;1:15:-2.98;1:16:-3.52;1:17:-3.52;1:18:-3.65;1:19:-3.65;1:20:-3.68;1:21:-3.95",
        "smiles": "OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylmenaquinone-8",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methylmenaquinone-8; MMK-8",
            "MetaCyc: CPD-19844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 204.43,
        "deltagerr": 4.52,
        "formula": "C52H74O2",
        "id": "cpd32456",
        "inchikey": "MVBVGCVNFXSHFK-WQWYCSGDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 731.155,
        "name": "8-methylmenaquinone-8",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:53:-7.23;1:54:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2c(C)cccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-allofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-allofuranose",
            "MetaCyc: CPD-16933"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.09,
        "deltagerr": 0.35,
        "formula": "C6H12O6",
        "id": "cpd32457",
        "inchikey": "AVVWPBAENSWJCB-RXRWUWDJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "alpha-D-allofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.57;1:8:12.77;1:9:13.47;1:10:14.37;1:11:11.30",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.69;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-deoxyadenosin-5'-yl radical",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-deoxyadenosin-5'-yl radical; 5'-deoxyadenosyl radical",
            "MetaCyc: CPD-15400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.93,
        "deltagerr": 1.11,
        "formula": "C10H12N5O3",
        "id": "cpd32458",
        "inchikey": "FMJPFPZKXLRBOJ-KQYNXXCUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.236,
        "name": "5'-deoxyadenosin-5'-yl radical",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.54;1:16:14.00;1:17:12.46",
        "pkb": "1:11:-6.38;1:12:3.94;1:13:-7.80;1:14:-1.05;1:16:-3.65;1:17:-3.85;1:18:-5.01",
        "smiles": "[CH2][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "calcium hydrogenphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: calcium hydrogenphosphate; calcium phosphate dibasic",
            "MetaCyc: CPD-18500"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32459",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 136.05899,
        "name": "calcium hydrogenphosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-5-methyl-alpha-L-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-5-methyl-alpha-L-rhamnose; dTDP-alpha-L-noviose",
            "MetaCyc: CPD-15418"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -418.16,
        "deltagerr": 1.5,
        "formula": "C17H26N2O15P2",
        "id": "cpd32460",
        "inchikey": "DVDRTBMEUQUIJJ-PQDOKGBGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 560.344,
        "name": "dTDP-5-methyl-alpha-L-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.96;1:20:13.99;1:21:14.79;1:22:12.19;1:23:13.12;1:27:3.18;1:29:1.73",
        "pkb": "1:20:-3.24;1:21:-3.68;1:22:-3.96;1:23:-3.68;1:31:-4.31",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(L-prolyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-prolyl)adenylate; L-prolyl-AMP; L-prolyl-adenylate",
            "MetaCyc: CPD-20571"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.59,
        "deltagerr": 3.26,
        "formula": "C15H21N6O8P",
        "id": "cpd32461",
        "inchikey": "KQFKHTAASHMYDJ-TWBCTODHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.34,
        "name": "(L-prolyl)adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:18.54;1:22:13.98;1:23:12.46;1:26:0.76",
        "pkb": "1:16:-6.38;1:17:7.49;1:18:3.94;1:19:-7.46;1:20:-1.06;1:22:-3.67;1:23:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-15547"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C141H233NO78P2R",
        "id": "cpd32462",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:142:11.53;1:180:12.45;1:181:11.92;1:182:12.20;1:183:12.72;1:184:13.11;1:187:3.17;1:188:1.73",
        "pkb": "1:180:-3.95;1:181:-3.95;1:182:-3.95;1:183:-3.95;1:184:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O*O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dinitrobenzenesulfonyl chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dinitrobenzenesulfonyl chloride; Benzenesulfonyl chloride",
            "MetaCyc: CPD-14842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H3ClN2O6S",
        "id": "cpd32463",
        "inchikey": "SSFSNKZUKDBPIT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.612,
        "name": "2,4-dinitrobenzenesulfonyl chloride",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.01",
        "pkb": "",
        "smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-hydroxyphenyl)-1-phenylpentane-1,4-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-hydroxyphenyl)-1-phenylpentane-1,4-dione",
            "MetaCyc: CPD-17003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.72,
        "deltagerr": 1.32,
        "formula": "C17H16O3",
        "id": "cpd32464",
        "inchikey": "XTLJOPFPTXUVKS-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.312,
        "name": "3-(2-hydroxyphenyl)-1-phenylpentane-1,4-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.86;1:15:14.87;1:19:9.26",
        "pkb": "1:18:-7.15;1:19:-6.02;1:20:-7.79",
        "smiles": "CC(=O)[C@H](CC(=O)c1ccccc1)c1ccccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 2-isovaleroyl-3-isodecanoyl-4-isobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 2-isovaleroyl-3-isodecanoyl-4-isobutanoate; sucrose 2-isovaleroyl-3-isodecanoyl-4-isobutanoic acid",
            "MetaCyc: CPD-19612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.05,
        "deltagerr": 2.16,
        "formula": "C31H54O14",
        "id": "cpd32465",
        "inchikey": "WWMDOPWHTJPJMW-KSMFYLDCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.759,
        "name": "sucrose 2-isovaleroyl-3-isodecanoyl-4-isobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:15.00;1:33:14.47;1:34:13.36;1:36:13.92;1:37:12.09",
        "pkb": "1:32:-2.98;1:33:-2.98;1:34:-3.46;1:36:-3.69;1:37:-4.04;1:40:-3.98;1:44:-4.60;1:45:-5.35",
        "smiles": "CCC(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCC(C)C)[C@H](OC(=O)C(C)C)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-valine",
            "MetaCyc: CPD-20338"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.4,
        "deltagerr": 0.58,
        "formula": "C7H12NO3",
        "id": "cpd32466",
        "inchikey": "IHYJTAOFMMMOPX-LURJTMIESA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.177,
        "name": "N-acetyl-L-valine",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:8:14.49;1:11:4.11",
        "pkb": "1:9:-1.63",
        "smiles": "CC(=O)N[C@H](C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP group",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP group",
            "MetaCyc: UDP-GROUP"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O12P2",
        "id": "cpd32467",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
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        "mass": 402.148,
        "name": "UDP group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxychlorobactene glucoside laurate",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxychlorobactene glucoside laurate; lauryl-hydroxychlorobactene glucoside",
            "MetaCyc: CPD-20629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 14.21,
        "deltagerr": 6.46,
        "formula": "C58H86O7",
        "id": "cpd32468",
        "inchikey": "NXEFUAFHBLRHFO-WHXPNOMKSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 895.313,
        "name": "hydroxychlorobactene glucoside laurate",
        "notes": [
            "GC"
        ],
        "pka": "1:60:13.21;1:61:14.74;1:62:12.21",
        "pkb": "1:59:-7.05;1:60:-3.65;1:61:-3.68;1:62:-3.95;1:64:-4.95;1:65:-4.08",
        "smiles": "CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2c(C)ccc(C)c2C)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methotrexate tri-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: methotrexate tri-L-glutamate",
            "MetaCyc: CPD-21139"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -255.78,
        "deltagerr": 4.15,
        "formula": "C30H32N10O11",
        "id": "cpd32469",
        "inchikey": "SBFRVUOTZGQNGW-FHWLQOOXSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 708.643,
        "name": "methotrexate tri-L-glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:35:13.64;1:36:14.17;1:43:4.38;1:46:3.84;1:48:3.40;1:50:2.93",
        "pkb": "1:34:-0.69;1:38:1.71",
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-{[(2E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-{[(2E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoate; deoxymupirocin P",
            "MetaCyc: CPD-21470"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.61,
        "deltagerr": 1.84,
        "formula": "C26H41O9",
        "id": "cpd32470",
        "inchikey": "GORQBTCDLGULNV-YOESYUKXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 497.604,
        "name": "9-{[(2E)-4-[(2S,4R,5R)-4,5-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-3-oxooxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.20;1:29:4.83;1:32:12.04;1:33:13.70",
        "pkb": "1:27:-1.40;1:30:-6.80;1:31:-8.72;1:32:-4.06;1:33:-3.75;1:35:-4.22",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hapalindole U",
        "abstract_compound": null,
        "aliases": [
            "Name: hapalindole U",
            "MetaCyc: CPD-20791"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd32471",
        "inchikey": "KKBSCOYPFFECKY-ZRRCRCOKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "hapalindole U",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.96;1:19:18.16;1:23:16.78",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxyethyl-CoM",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxyethyl-CoM",
            "MetaCyc: CPD-19008"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -193.22,
        "deltagerr": 1.08,
        "formula": "C4H6O5S2",
        "id": "cpd32472",
        "inchikey": "BMVIOTAEQYMCSL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.208,
        "name": "2-carboxyethyl-CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:3.43;1:9:-1.26",
        "pkb": "",
        "smiles": "O=C([O-])CSCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-diketo-2-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-diketo-2-naphthoate; 1,4-dioxo-2-naphthoate; 2-carboxy-1,4-naphthoquinone",
            "MetaCyc: CPD-18334"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.67,
        "deltagerr": 2.07,
        "formula": "C11H5O4",
        "id": "cpd32473",
        "inchikey": "UZSCBEJDBQICON-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.158,
        "name": "1,4-diketo-2-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:4.65",
        "pkb": "1:12:-7.39;1:13:-9.26",
        "smiles": "O=C([O-])C1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-isobutylbacteriochlorophyll e",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-isobutylbacteriochlorophyll e",
            "MetaCyc: CPD-18872"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C52H63MgN4O5",
        "id": "cpd32474",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.398,
        "name": "12-ethyl-8-isobutylbacteriochlorophyll e",
        "notes": [
            "GC"
        ],
        "pka": "1:24:16.17;1:58:14.85",
        "pkb": "1:57:-7.30;1:58:-2.86;1:59:-7.87;1:60:-6.77",
        "smiles": "CCc1c2c3n4c1C=c1c(CC(C)C)c(C=O)c5[nH]1~[Mg]41n4c(c(C(C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-4-{9,10-dihydroxy-5-methyl-1-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl}-4-(dimethylamino)-3-hydroxybut-2-enamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-4-{9,10-dihydroxy-5-methyl-1-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl}-4-(dimethylamino)-3-hydroxybut-2-enamide",
            "MetaCyc: CPD-19264"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 54.8,
        "deltagerr": 3.65,
        "formula": "C20H23N2O6",
        "id": "cpd32475",
        "inchikey": "CPENHJHQWNCUHT-JYRVWZFOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.404,
        "name": "(2Z)-4-{9,10-dihydroxy-5-methyl-1-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl}-4-(dimethylamino)-3-hydroxybut-2-enamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.25;1:23:10.38;1:24:9.71;1:26:8.87",
        "pkb": "1:22:7.33;1:23:-5.66;1:24:-4.28;1:25:-1.03;1:26:-4.43;1:27:-7.56",
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC(C(/C(O)=C/C(N)=O)[NH+](C)C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,9,13,17,21-pentamethyldocosa-4,6,8,12,16,20-hexaenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,9,13,17,21-pentamethyldocosa-4,6,8,12,16,20-hexaenal",
            "MetaCyc: CPD-21213"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.12,
        "deltagerr": 2.9,
        "formula": "C27H42O",
        "id": "cpd32476",
        "inchikey": "JZRHHVHPLJFQMO-LUMJXMTQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.628,
        "name": "4,9,13,17,21-pentamethyldocosa-4,6,8,12,16,20-hexaenal",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.85",
        "pkb": "1:28:-6.95",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\\C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4',5,7-tetrahydroxy-3',6-dimethoxyflavone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4',5,7-tetrahydroxy-3',6-dimethoxyflavone; 4',5,7-trihydroxy-3',6-dimethoxyflavonol; quercetagetin 3',6-dimethyl ether; spinacetin",
            "MetaCyc: CPD-16776"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.26,
        "deltagerr": 2.98,
        "formula": "C17H13O8",
        "id": "cpd32477",
        "inchikey": "XWIDINOKCRFVHQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.285,
        "name": "3,4',5,7-tetrahydroxy-3',6-dimethoxyflavone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.08;1:19:6.90;1:21:8.29;1:22:10.57",
        "pkb": "1:18:-5.55;1:19:-6.85;1:20:-8.91;1:21:-5.54;1:22:-3.98;1:23:-4.56;1:24:-5.08;1:25:-5.66",
        "smiles": "COc1cc(-c2oc3cc([O-])c(OC)c(O)c3c(=O)c2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2MeO,6'OH-BDE68",
        "abstract_compound": null,
        "aliases": [
            "Name: 2MeO,6'OH-BDE68; 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol",
            "MetaCyc: CPD-20562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.23,
        "deltagerr": 5.72,
        "formula": "C13H8Br4O3",
        "id": "cpd32478",
        "inchikey": "KMQWWGLIGSFYAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.82,
        "name": "2MeO,6'OH-BDE68",
        "notes": [
            "GC"
        ],
        "pka": "1:18:7.14",
        "pkb": "1:18:-7.00;1:19:-5.05;1:20:-3.78",
        "smiles": "COc1c(Br)cc(Br)cc1Oc1c(O)cc(Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide; N-ethyl-5'-carboxamidoadenosine; NECA; adenosine-5'-(N-ethylcarboxamide)",
            "MetaCyc: CPD-15831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 112.81,
        "deltagerr": 0.82,
        "formula": "C12H16N6O4",
        "id": "cpd32479",
        "inchikey": "JADDQZYHOWSFJD-FLNNQWSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.296,
        "name": "1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.54;1:14:14.85;1:19:13.80;1:20:12.39",
        "pkb": "1:13:-6.38;1:15:3.94;1:16:-7.46;1:17:-1.05;1:19:-3.74;1:20:-3.86",
        "smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-D-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-D-talose",
            "MetaCyc: CPD-15587"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd32480",
        "inchikey": "SHZGCJCMOBCMKK-WHZQZERISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "6-deoxy-D-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.91;1:8:13.66;1:9:12.72;1:10:11.30",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.37",
        "smiles": "C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-methylphenyl)acetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-methylphenyl)acetonitrile",
            "MetaCyc: CPD-20967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.61,
        "deltagerr": 5.03,
        "formula": "C9H9NO",
        "id": "cpd32481",
        "inchikey": "WTDOOXGOVBKHHV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.176,
        "name": "(2-methylphenyl)acetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.18;1:11:9.61",
        "pkb": "1:11:-5.96",
        "smiles": "Cc1cc(O)ccc1CC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(phosphooxymethyl)cyclohexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(phosphooxymethyl)cyclohexanone; 2-epi-5-epi-valiolone 7-phosphate",
            "MetaCyc: CPD-17527"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -324.58,
        "deltagerr": 1.75,
        "formula": "C7H11O9P",
        "id": "cpd32482",
        "inchikey": "WBHJALJLPRKCBI-MVIOUDGNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.132,
        "name": "(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(phosphooxymethyl)cyclohexanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.95;1:9:12.08;1:10:14.98;1:11:13.81;1:12:12.78;1:13:1.60;1:15:6.62",
        "pkb": "1:9:-3.96;1:10:-3.69;1:11:-3.72;1:12:-3.78",
        "smiles": "O=C1C[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3,7-diaminoheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3,7-diaminoheptanoate; L-beta-homolysine",
            "MetaCyc: CPD-20027"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 80.48,
        "deltagerr": 0.68,
        "formula": "C7H17N2O2",
        "id": "cpd32483",
        "inchikey": "PJDINCOFOROBQW-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.223,
        "name": "(3S)-3,7-diaminoheptanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:4.31",
        "pkb": "1:8:10.04;1:9:10.71",
        "smiles": "[NH3+]CCCC[C@H]([NH3+])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyliquiritigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyliquiritigenin",
            "MetaCyc: CPD-21293"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.5,
        "deltagerr": 2.16,
        "formula": "C15H12O5",
        "id": "cpd32484",
        "inchikey": "FONFCQIMWXVKJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.257,
        "name": "2-hydroxyliquiritigenin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.50;1:16:9.43;1:17:7.74;1:19:11.09",
        "pkb": "1:16:-5.96;1:17:-6.68;1:18:-7.77;1:19:-4.58;1:20:-5.08",
        "smiles": "O=C1CC(O)(c2ccc(O)cc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced methyl viologen",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced methyl viologen",
            "MetaCyc: CPD-15893"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 231.18,
        "deltagerr": 2.57,
        "formula": "C12H18N2",
        "id": "cpd32485",
        "inchikey": "KJZHLKZXRSCVKH-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.272,
        "name": "reduced methyl viologen",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:8.42;1:14:7.82",
        "smiles": "C[NH+]1C=CC(C2C=C[NH+](C)C=C2)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-nitrocyclohexan-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-nitrocyclohexan-1-one",
            "MetaCyc: CPD-17575"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H8NO3",
        "id": "cpd32486",
        "inchikey": "YJTVBGFKXYCUMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.142,
        "name": "2-nitrocyclohexan-1-one",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.82;1:5:6.00",
        "pkb": "1:8:-8.34",
        "smiles": "O=C1CCCC[C-]1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dihydro-3H-indol-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydro-3H-indol-3-one; 3-oxoindole; indolin-3-one",
            "MetaCyc: CPD-18144"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 72.19,
        "deltagerr": 1.46,
        "formula": "C8H7NO",
        "id": "cpd32487",
        "inchikey": "LIRDJALZRPAZOR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.149,
        "name": "1,2-dihydro-3H-indol-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:8.54;1:9:16.42",
        "pkb": "1:9:0.77;1:10:-7.79",
        "smiles": "O=C1CNc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1-palmitoyl-2-cis-vaccenoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1-palmitoyl-2-cis-vaccenoylglycerol",
            "MetaCyc: CPD-18356"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 189.88,
        "deltagerr": 3.37,
        "formula": "C46H81N3O15P2",
        "id": "cpd32488",
        "inchikey": "SUOOPPGQEZMSRO-IVWXDOIKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 978.104,
        "name": "CDP-1-palmitoyl-2-cis-vaccenoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:19.22;1:52:14.03;1:53:12.56;1:56:3.20;1:58:1.82",
        "pkb": "1:48:4.34;1:50:-7.04;1:52:-3.66;1:53:-3.79;1:63:-4.79",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5,5'-tetrabromo-2,2'-biphenyldiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5,5'-tetrabromo-2,2'-biphenyldiol; MC21-A",
            "MetaCyc: CPD-20552"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.07,
        "deltagerr": 4.96,
        "formula": "C12H5Br4O2",
        "id": "cpd32489",
        "inchikey": "TXODBIOSWNNKJM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.786,
        "name": "3,3',5,5'-tetrabromo-2,2'-biphenyldiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:11.46;1:18:6.90",
        "pkb": "1:17:-7.11;1:18:-7.11",
        "smiles": "[O-]c1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-hydroxy-ent-kaurene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-hydroxy-ent-kaurene",
            "MetaCyc: CPD-16690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O",
        "id": "cpd32490",
        "inchikey": "FJIWRWGGQJFHEL-VJCDHAPVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "3alpha-hydroxy-ent-kaurene",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.49",
        "pkb": "1:21:-0.84",
        "smiles": "C=C1C[C@@]23CCC4C(C)(C)[C@H](O)CC[C@@]4(C)C2CC[C@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lesqueroloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: lesqueroloyl-CoA",
            "MetaCyc: CPD-15366"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -100.72,
        "deltagerr": 2.73,
        "formula": "C41H68N7O18P3S",
        "id": "cpd32491",
        "inchikey": "JJYIVZKVZZSDMC-GXVFDTDKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1072.006,
        "name": "lesqueroloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CCCCCC[C@@H](O)C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sesterfisherate",
        "abstract_compound": null,
        "aliases": [
            "Name: sesterfisherate; sesterfisheric acid",
            "MetaCyc: CPD-20217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.39,
        "deltagerr": 6.91,
        "formula": "C25H39O3",
        "id": "cpd32492",
        "inchikey": "SLCDJJDPKICHGM-ZIFIXUEUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.581,
        "name": "sesterfisherate",
        "notes": [
            "GC"
        ],
        "pka": "1:27:4.71",
        "pkb": "1:28:0.06",
        "smiles": "C/C1=C2\\CC[C@@H](C)[C@@H]2CC[C@H](C)[C@H]2C[C@@]3(C(=O)[O-])CC[C@H](C(C)C)[C@@H]3C[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-6'-hydroxyferulate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-6'-hydroxyferulate; cis-6'-hydroxyferulate; cis-6'-hydroxyferulic acid",
            "MetaCyc: CPD-15076"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.26,
        "deltagerr": 1.42,
        "formula": "C10H9O5",
        "id": "cpd32493",
        "inchikey": "QVTORZSLDIMFQS-IHWYPQMZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.178,
        "name": "(Z)-6'-hydroxyferulate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.62;1:12:10.97;1:14:2.79",
        "pkb": "1:11:-5.68;1:12:-4.79;1:15:-4.88",
        "smiles": "COc1cc(/C=C\\C(=O)[O-])c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7-dimethoxy-1,2-didehydrocrinan",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-dimethoxy-1,2-didehydrocrinan; bulphanidine; buphanidrine",
            "MetaCyc: CPD-19440"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22NO4",
        "id": "cpd32494",
        "inchikey": "RNEXSBPDDRJJIY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.368,
        "name": "3,7-dimethoxy-1,2-didehydrocrinan",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:8.52;1:20:-4.41;1:21:-5.24;1:22:-5.79;1:23:-6.40",
        "smiles": "COc1c2c(cc3c1OCO3)C13C=CC(OC)CC1[NH+](CC3)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cinerulose B",
        "abstract_compound": null,
        "aliases": [
            "Name: cinerulose B",
            "MetaCyc: CPD-15811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.36,
        "deltagerr": 0.53,
        "formula": "C6H10O4",
        "id": "cpd32495",
        "inchikey": "ATPYMFXOZQEWIG-LFRDXLMFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.143,
        "name": "cinerulose B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.53;1:8:14.12;1:9:11.41",
        "pkb": "1:7:-8.10;1:8:-3.57;1:9:-4.37;1:10:-4.41",
        "smiles": "C[C@@H]1O[C@H](O)[C@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-chitobiose 6'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-chitobiose 6'-phosphate",
            "MetaCyc: CPD-16166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.95,
        "deltagerr": 0.88,
        "formula": "C12H25N2O12P",
        "id": "cpd32496",
        "inchikey": "NPPBXRUFMKQFPT-PMCTYKHCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.309,
        "name": "beta-chitobiose 6'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:12.84;1:17:14.43;1:18:13.53;1:19:11.72;1:20:1.22;1:22:6.24",
        "pkb": "1:13:8.67;1:14:7.99;1:16:-3.63;1:17:-3.51;1:18:-3.51;1:19:-4.22",
        "smiles": "[NH3+][C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H]([NH3+])[C@H]2O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,9R,11R)-9,11-dihydroxy-2,4-dimethyl-3-oxotriacont-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,9R,11R)-9,11-dihydroxy-2,4-dimethyl-3-oxotriacont-4-enoate; C32-carboxyphthiodiolenone",
            "MetaCyc: CPD-18673"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 451.89,
        "deltagerr": 2.36,
        "formula": "C32H59O5",
        "id": "cpd32497",
        "inchikey": "ICMCENBETJTZTD-HFKTZVCVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.815,
        "name": "(4E,9R,11R)-9,11-dihydroxy-2,4-dimethyl-3-oxotriacont-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:15.91;1:33:15.38;1:34:14.81;1:37:4.23",
        "pkb": "1:33:-2.72;1:34:-2.72;1:35:-4.89",
        "smiles": "CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\\C)C(=O)C(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hypholomine B",
        "abstract_compound": null,
        "aliases": [
            "Name: hypholomine B",
            "MetaCyc: CPD-20622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -208.04,
        "deltagerr": 4.07,
        "formula": "C26H18O10",
        "id": "cpd32498",
        "inchikey": "CGMQDMKDINCGOB-NJYVMNEESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.422,
        "name": "hypholomine B",
        "notes": [
            "GC"
        ],
        "pka": "1:23:10.62;1:27:7.09;1:28:12.37;1:29:12.97;1:30:8.92;1:31:9.50",
        "pkb": "1:27:-6.25;1:28:-6.28;1:29:-6.29;1:30:-6.30;1:31:-6.30;1:32:-7.04;1:36:-4.90",
        "smiles": "O=c1cc(O)cc([C@H]2c3c(cc(/C=C/c4ccc(O)c(O)c4)oc3=O)O[C@@H]2c2ccc(O)c(O)c2)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-epoxy-16-methoxy-2,3-dihydrotabersonine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-epoxy-16-methoxy-2,3-dihydrotabersonine",
            "MetaCyc: CPD-19893"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H27N2O4",
        "id": "cpd32499",
        "inchikey": "BOHJHCDMBHKGFD-OGQGWYMCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.466,
        "name": "3-epoxy-16-methoxy-2,3-dihydrotabersonine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:10.50",
        "pkb": "1:23:-1.88;1:24:8.95;1:25:-7.56;1:26:-5.33;1:28:-4.69",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccc(OC)cc5NC45OC5(C(=O)OC)C1)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2,4,6-trimethyltetracos-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2,4,6-trimethyltetracos-2-enoate; (E)-2,4,6-trimethyltetracos-2-enoic acid; C27-mycolipenate; C27-mycolipenic acid; mycolipenate; mycolipenic acid; phthioenoate; phthioenoic acid",
            "MetaCyc: CPD-18563"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 472.5,
        "deltagerr": 2.14,
        "formula": "C27H51O2",
        "id": "cpd32500",
        "inchikey": "SJZUAPDAKBPNQS-JSMKFMQKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 407.699,
        "name": "(E)-2,4,6-trimethyltetracos-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:4.91",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxybisnoryangonin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxybisnoryangonin",
            "MetaCyc: CPD-20619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.03,
        "deltagerr": 2.33,
        "formula": "C13H9O5",
        "id": "cpd32501",
        "inchikey": "WRHMXGUVFLEOJF-ZZXKWVIFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.211,
        "name": "3-hydroxybisnoryangonin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.47;1:15:6.91;1:16:12.18",
        "pkb": "1:14:-5.95;1:15:-6.33;1:16:-3.39;1:17:-7.60",
        "smiles": "O=c1oc(/C=C/c2ccc(O)cc2)cc([O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-{[(2S,5S)-5-[(4-hydroxyphenyl)methyl] piperazin-2-yl]methyl}phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-{[(2S,5S)-5-[(4-hydroxyphenyl)methyl] piperazin-2-yl]methyl}phenol",
            "MetaCyc: CPD-21532"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 15.88,
        "deltagerr": 2.12,
        "formula": "C18H23N2O2",
        "id": "cpd32502",
        "inchikey": "CMWOCHXOAOFYCY-HOTGVXAUSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.392,
        "name": "4-{[(2S,5S)-5-[(4-hydroxyphenyl)methyl] piperazin-2-yl]methyl}phenol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.04;1:22:10.59",
        "pkb": "1:19:5.23;1:20:9.35;1:21:-5.45;1:22:-5.45",
        "smiles": "Oc1ccc(C[C@H]2C[NH2+][C@@H](Cc3ccc(O)cc3)CN2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "estin",
        "abstract_compound": null,
        "aliases": [
            "Name: estin; geodin; methyl 5,7-dichloro-4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-3h-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate",
            "MetaCyc: CPD-14536"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -182.24,
        "deltagerr": 4.15,
        "formula": "C17H11Cl2O7",
        "id": "cpd32503",
        "inchikey": "LUBKKVGXMXTXOZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.184,
        "name": "estin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:6.69",
        "pkb": "1:21:-6.54;1:22:-8.84;1:23:-7.06;1:24:-4.65;1:26:-5.36",
        "smiles": "COC(=O)C1=CC(=O)C=C(OC)C12Oc1c(Cl)c(C)c(Cl)c([O-])c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-N-(2,6-diethylphenyl)-N-methylacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-N-(2,6-diethylphenyl)-N-methylacetamide",
            "MetaCyc: CPD-18943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 169.35,
        "deltagerr": 1.86,
        "formula": "C13H18ClNO",
        "id": "cpd32504",
        "inchikey": "COXKRNKDNQYHRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.744,
        "name": "2-chloro-N-(2,6-diethylphenyl)-N-methylacetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.81",
        "pkb": "1:16:-6.38",
        "smiles": "CCc1cccc(CC)c1N(C)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxytyrosol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxytyrosol",
            "MetaCyc: CPD-15887"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.66,
        "deltagerr": 1.03,
        "formula": "C8H10O3",
        "id": "cpd32505",
        "inchikey": "JUUBCHWRXWPFFH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.165,
        "name": "3-hydroxytyrosol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.99;1:10:12.89;1:11:9.45",
        "pkb": "1:9:-2.41;1:10:-6.26;1:11:-6.29",
        "smiles": "OCCc1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tylonolide",
        "abstract_compound": null,
        "aliases": [
            "Name: tylonolide",
            "MetaCyc: CPD-15957"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 161.81,
        "deltagerr": 3.12,
        "formula": "C23H36O7",
        "id": "cpd32506",
        "inchikey": "XMEGXHDYCSUOJC-KXOLBLKYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.533,
        "name": "tylonolide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.55;1:25:15.51;1:27:14.88;1:29:14.27",
        "pkb": "1:24:-6.71;1:25:-2.65;1:26:-4.76;1:27:-2.97;1:28:-7.32;1:29:-2.97",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: heptadecanoyl-CoA",
            "MetaCyc: CPD-14723"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -124.86,
        "deltagerr": 2.53,
        "formula": "C38H64N7O17P3S",
        "id": "cpd32507",
        "inchikey": "DRABUZIHHACUPI-DUPKZGIXSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1015.942,
        "name": "heptadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:42:4.89;1:43:-7.46;1:44:-1.06;1:48:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monodeglucosyl des-acyl avenacin A",
        "abstract_compound": null,
        "aliases": [
            "Name: monodeglucosyl des-acyl avenacin A",
            "MetaCyc: CPD-16625"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H66O15",
        "id": "cpd32508",
        "inchikey": "ZDHABOVHCKZVCM-QANQYWCOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 798.963,
        "name": "monodeglucosyl des-acyl avenacin A",
        "notes": [
            "GC"
        ],
        "pka": "1:42:14.91;1:45:13.93;1:46:14.60;1:47:15.32;1:48:12.75;1:49:13.28;1:50:14.30;1:51:12.11",
        "pkb": "1:42:-2.98;1:45:-3.53;1:46:-3.00;1:47:-2.94;1:48:-3.68;1:49:-3.65;1:50:-3.68;1:51:-3.95",
        "smiles": "C[C@]12C[C@H](O)[C@](C)(C=O)C[C@H]1[C@@]13O[C@@H]1C[C@@H]1[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]1(C)[C@]3(C)C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ETH-NAD-imine adduct",
        "abstract_compound": null,
        "aliases": [
            "Name: ETH-NAD-imine adduct",
            "MetaCyc: CPD-19992"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -493.96,
        "deltagerr": 5.64,
        "formula": "C29H34N9O14P2",
        "id": "cpd32509",
        "inchikey": "NLTLAIGHVDTDHW-QEFSYXKZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 794.587,
        "name": "ETH-NAD-imine adduct",
        "notes": [
            "GC"
        ],
        "pka": "1:32:11.33;1:45:1.85;1:46:3.17",
        "pkb": "1:30:3.92;1:33:4.69;1:34:5.26;1:35:-7.46;1:36:-2.03",
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        "source": "Primary Database"
    },
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        "abbreviation": "ginsenoside Rc",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Rc",
            "MetaCyc: CPD-15452"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 11.57,
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        "linked_compound": null,
        "mass": 1079.281,
        "name": "ginsenoside Rc",
        "notes": [
            "GC"
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        "pka": "1:59:13.45;1:60:14.58;1:62:14.15;1:63:13.81;1:64:12.93;1:65:12.54;1:66:12.19;1:67:11.75",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "tirandamycin D",
        "abstract_compound": null,
        "aliases": [
            "Name: tirandamycin D",
            "MetaCyc: CPD-18218"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26NO6",
        "id": "cpd32511",
        "inchikey": "WORJTWSOUPGODS-JFKYFUHISA-M",
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        "mass": 401.458,
        "name": "tirandamycin D",
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        "pka": "1:10:14.52;1:23:11.73;1:24:5.34",
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        "smiles": "CC1=CC(=O)C2OC1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C([O-])=C1\\C(=O)CNC1=O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20alpha-dihydrocortisol",
        "abstract_compound": null,
        "aliases": [
            "Name: 20alpha-dihydrocortisol; 20alpha-hydroxycortisol",
            "MetaCyc: CPD-16568"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -138.8,
        "deltagerr": 6.84,
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        "id": "cpd32512",
        "inchikey": "AWWCEQOCFFQUKS-FJWDNACWSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.481,
        "name": "20alpha-dihydrocortisol",
        "notes": [
            "GC",
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        ],
        "pka": "1:3:18.53;1:22:15.76;1:24:14.94;1:25:12.99;1:26:14.22",
        "pkb": "1:22:-2.98;1:23:-4.84;1:24:-2.85;1:25:-3.57;1:26:-3.50",
        "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-3-(methylsulfanyl)propanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3-(methylsulfanyl)propanoyl-CoA; 3-hydroxy-3-(methylthio)propanoyl-CoA",
            "MetaCyc: CPD-17245"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -431.05,
        "deltagerr": 2.38,
        "formula": "C25H38N7O18P3S2",
        "id": "cpd32513",
        "inchikey": "AQFMEWZPKSMDQK-HRPHHVHRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.653,
        "name": "3-hydroxy-3-(methylsulfanyl)propanoyl-CoA",
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            "EQU"
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        "pka": "1:36:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:36:-3.87",
        "smiles": "CSC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,5aS,6R)-4a-hydroxy-1,4,4a,5,5a,6,9,10a-octahydrophenazine-1,6-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,5aS,6R)-4a-hydroxy-1,4,4a,5,5a,6,9,10a-octahydrophenazine-1,6-dicarboxylate",
            "MetaCyc: CPD-19102"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -129.46,
        "deltagerr": 3.86,
        "formula": "C14H15N2O5",
        "id": "cpd32514",
        "inchikey": "IZJBZSNXJLOCHK-VMHMYJSPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.275,
        "name": "(1R,5aS,6R)-4a-hydroxy-1,4,4a,5,5a,6,9,10a-octahydrophenazine-1,6-dicarboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:3.40;1:20:4.08;1:21:12.53",
        "pkb": "1:15:-5.06;1:16:7.35;1:21:-3.89",
        "smiles": "O=C([O-])[C@@H]1C=CCC2(O)[NH2+][C@@H]3C(=NC12)CC=C[C@H]3C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glc-AATGal-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glc-AATGal-PP-undecaprenol; beta-D-glucosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-beta-D-galactosyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19322"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 709.37,
        "deltagerr": 6.92,
        "formula": "C69H115N2O15P2",
        "id": "cpd32515",
        "inchikey": "FOLRHKGIPNQAMU-YCRPVLELSA-M",
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        "linked_compound": null,
        "mass": 1274.619,
        "name": "Glc-AATGal-PP-undecaprenol",
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        "pka": "1:71:11.99;1:72:15.03;1:74:13.26;1:75:14.42;1:76:12.55;1:78:3.17;1:79:1.73",
        "pkb": "1:70:8.68;1:72:-2.98;1:74:-3.65;1:75:-3.68;1:76:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](C)[C@H]([NH3+])[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methylfusarubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methylfusarubin",
            "MetaCyc: CPD-18187"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -157.1,
        "deltagerr": 2.98,
        "formula": "C16H16O7",
        "id": "cpd32516",
        "inchikey": "UCYOFXBWPFDSQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.298,
        "name": "8-O-methylfusarubin",
        "notes": [
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        "pka": "1:5:18.10;1:19:9.31;1:20:12.23",
        "pkb": "1:17:-7.56;1:18:-9.50;1:19:-4.71;1:20:-4.01;1:21:-4.74;1:22:-5.28;1:23:-4.17",
        "smiles": "COc1cc(OC)c2c(c1O)C(=O)C1=C(COC(C)(O)C1)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetyl (11Z)-octadec-11-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: acetyl (11Z)-octadec-11-enoate; cis-vaccenyl acetate",
            "MetaCyc: CPD-20984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 338.38,
        "deltagerr": 1.59,
        "formula": "C20H38O2",
        "id": "cpd32517",
        "inchikey": "QSZKEDWVAOAFQY-HJWRWDBZSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.519,
        "name": "acetyl (11Z)-octadec-11-enoate",
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-6.99",
        "smiles": "CCCCCC/C=C\\CCCCCCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asterriquinone C1",
        "abstract_compound": null,
        "aliases": [
            "Name: asterriquinone C1",
            "MetaCyc: CPD-16845"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 34.49,
        "deltagerr": 4.29,
        "formula": "C27H21N2O4",
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        "inchikey": "BKRWGHXVQLNRMR-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.482,
        "name": "asterriquinone C1",
        "notes": [
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        "pka": "1:28:16.89;1:29:16.11;1:30:9.29;1:33:5.25",
        "pkb": "1:30:-5.29;1:33:-5.31",
        "smiles": "C=CC(C)(C)c1[nH]c2ccccc2c1C1=C([O-])C(=O)C(c2c[nH]c3ccccc23)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dimethyl-icos-14-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dimethyl-icos-14-enoate; 2,4-dimethyl-icos-14-enoic acid",
            "MetaCyc: CPD-18593"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 367.18,
        "deltagerr": 1.7,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.565,
        "name": "2,4-dimethyl-icos-14-enoate",
        "notes": [
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        ],
        "pka": "1:23:5.00",
        "pkb": "",
        "smiles": "CCCCC/C=C/CCCCCCCCCC(C)CC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside; 2-phenylethyl beta-primeveroside",
            "MetaCyc: CPD-14735"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.05,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.424,
        "name": "2-phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside",
        "notes": [
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        "pka": "1:20:15.08;1:21:13.59;1:22:14.51;1:23:13.07;1:24:12.46;1:25:11.93",
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        "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccccc2)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-L-lyxose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-L-lyxose",
            "MetaCyc: CPD-15868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.58,
        "deltagerr": 0.24,
        "formula": "C5H10O5",
        "id": "cpd32521",
        "inchikey": "PYMYPHUHKUWMLA-YUPRTTJUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.131,
        "name": "aldehydo-L-lyxose",
        "notes": [
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        "pka": "1:7:15.79;1:8:12.34;1:9:13.42;1:10:14.67",
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        "smiles": "O=C[C@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhizoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: rhizoxin",
            "MetaCyc: CPD-21477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H47NO9",
        "id": "cpd32522",
        "inchikey": "OWPCHSCAPHNHAV-QIPOKPRISA-N",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 625.758,
        "name": "rhizoxin",
        "notes": [
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        "pka": "1:37:13.82",
        "pkb": "1:36:0.58;1:37:-3.31;1:38:-6.92;1:39:-7.65;1:40:-3.75;1:43:-4.71;1:45:-4.23",
        "smiles": "CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DK-CAI-1",
        "abstract_compound": null,
        "aliases": [
            "Name: DK-CAI-1; tridecane-3,4-dione",
            "MetaCyc: CPD-17489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 187.59,
        "deltagerr": 0.95,
        "formula": "C13H24O2",
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        "inchikey": "DPYKXOIMVHNHBJ-UHFFFAOYSA-N",
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        "mass": 212.331,
        "name": "DK-CAI-1",
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        "pka": "1:4:18.49",
        "pkb": "1:15:-8.47",
        "smiles": "CCCCCCCCCC(=O)C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-71,71-dihydroxy-8-propylbacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-71,71-dihydroxy-8-propylbacteriochlorophyllide c",
            "MetaCyc: CPD-19770"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H38MgN4O6",
        "id": "cpd32524",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 647.024,
        "name": "12-ethyl-71,71-dihydroxy-8-propylbacteriochlorophyllide c",
        "notes": [
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        "pka": "1:12:16.18;1:41:14.88;1:44:4.11;1:45:13.72;1:46:11.73",
        "pkb": "1:41:-2.86;1:42:-7.66;1:45:-4.10;1:46:-4.10",
        "smiles": "CCCc1c(C(O)O)c2[nH]3c1=Cc1c(CC)c4c5n1[Mg]~31n3c(c(C(C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)[O-])C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone; 5-(hydroxymethyl)-2-methylpyrimidin-4(1H)-one; 5-(hydroxymethyl)-2-methylpyrimidin-4-ol",
            "MetaCyc: CPD-15778"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 35.39,
        "deltagerr": 0.82,
        "formula": "C6H8N2O2",
        "id": "cpd32525",
        "inchikey": "ATTZFOQANXUZIP-UHFFFAOYSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.141,
        "name": "5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone",
        "notes": [
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            "EQU"
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        "pka": "1:9:14.55;1:10:12.48",
        "pkb": "1:7:1.15;1:8:-3.94;1:9:-3.19;1:10:-5.03",
        "smiles": "Cc1ncc(CO)c(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "furostanol-26-aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: furostanol-26-aldehyde",
            "MetaCyc: CPD-18645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.79,
        "deltagerr": 7.57,
        "formula": "C27H42O4",
        "id": "cpd32526",
        "inchikey": "CKJPUEYKSFDFTJ-VVDGRPBXSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.626,
        "name": "furostanol-26-aldehyde",
        "notes": [
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        "pka": "1:16:17.96;1:29:18.20;1:30:11.84",
        "pkb": "1:28:-7.02;1:29:-1.40;1:30:-4.18;1:31:-4.36",
        "smiles": "CC(C=O)CCC1(O)O[C@H]2CC3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xenorhabdin I",
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        "aliases": [
            "Name: xenorhabdin I",
            "MetaCyc: CPD-17942"
        ],
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        "deltag": -18.96,
        "deltagerr": 2.63,
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        "mass": 270.364,
        "name": "xenorhabdin I",
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        "pka": "1:12:8.74;1:13:13.91",
        "pkb": "1:14:-9.34;1:15:-4.95",
        "smiles": "CCCCCC(=O)Nc1c2sscc-2[nH]c1=O",
        "source": "Primary Database"
    },
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        "abbreviation": "ethyl propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl propanoate",
            "MetaCyc: CPD-19958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.99,
        "deltagerr": 0.5,
        "formula": "C5H10O2",
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        "mass": 102.133,
        "name": "ethyl propanoate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-7.03",
        "smiles": "CCOC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one; VB-D; virginiae butanolide D",
            "MetaCyc: CPD-19912"
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        "mass": 230.303,
        "name": "(3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one",
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        "pkb": "1:13:-2.64;1:14:-2.94;1:15:-7.11",
        "smiles": "CCCCCC[C@H](O)[C@@H]1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5E)-5-(2-hydroxyethylidene)-4-(hydroxymethyl)furan-2-one",
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        "aliases": [
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            "MetaCyc: CPD-16727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.28,
        "deltagerr": 1.47,
        "formula": "C7H8O4",
        "id": "cpd32530",
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        "mass": 156.138,
        "name": "(5E)-5-(2-hydroxyethylidene)-4-(hydroxymethyl)furan-2-one",
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        "pkb": "1:8:-2.58;1:9:-2.81;1:10:-6.97",
        "smiles": "O=C1C=C(CO)/C(=C\\CO)O1",
        "source": "Primary Database"
    },
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        "abbreviation": "alectrol",
        "abstract_compound": null,
        "aliases": [
            "Name: alectrol",
            "MetaCyc: CPD-14660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.67,
        "deltagerr": 4.61,
        "formula": "C19H22O6",
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        "mass": 346.379,
        "name": "alectrol",
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        "smiles": "CC1=C[C@H](O/C=C2/C(=O)O[C@H]3[C@@H]2C=C2CCCC(C)(C)C23O)OC1=O",
        "source": "Primary Database"
    },
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        "abbreviation": "12-epi-hapalindole J",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-hapalindole J",
            "MetaCyc: CPD-20808"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd32532",
        "inchikey": "KKBSCOYPFFECKY-XJRBWHPUSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "12-epi-hapalindole J",
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        "pka": "1:5:15.96;1:19:18.16;1:23:16.78",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@@]1(C)C=C",
        "source": "Primary Database"
    },
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        "abbreviation": "4-amino-2-(methanethioyl)-5-oxo-3-sulfanylpyrrolidine-2-carboxylate",
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        "aliases": [
            "Name: 4-amino-2-(methanethioyl)-5-oxo-3-sulfanylpyrrolidine-2-carboxylate",
            "MetaCyc: CPD-18203"
        ],
        "charge": 0,
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        "deltagerr": 10000000.0,
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        "inchikey": "HMFSLSIWMRHWGY-UHFFFAOYSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.261,
        "name": "4-amino-2-(methanethioyl)-5-oxo-3-sulfanylpyrrolidine-2-carboxylate",
        "notes": [
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        "pka": "1:8:11.38;1:11:3.36;1:13:9.62",
        "pkb": "1:7:8.06;1:9:-5.94",
        "smiles": "[NH3+]C1C(=O)NC(C=S)(C(=O)[O-])C1S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-chloro-L-tryptophan",
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        "aliases": [
            "Name: 6-chloro-L-tryptophan",
            "MetaCyc: CPD-20612"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.36,
        "deltagerr": 1.62,
        "formula": "C11H11ClN2O2",
        "id": "cpd32534",
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        "linked_compound": null,
        "mass": 238.673,
        "name": "6-chloro-L-tryptophan",
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        "pka": "1:14:15.79;1:15:2.11",
        "pkb": "1:13:9.40",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-hydroxy-lutein",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-hydroxy-lutein; loroxanthin",
            "MetaCyc: CPD-14851"
        ],
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        "comprised_of": null,
        "deltag": 124.85,
        "deltagerr": 5.68,
        "formula": "C40H56O3",
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        "linked_compound": null,
        "mass": 584.881,
        "name": "19-hydroxy-lutein",
        "notes": [
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        "pka": "1:41:16.95;1:42:18.22;1:43:18.91",
        "pkb": "1:41:-2.10;1:42:-1.45;1:43:-0.88",
        "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-6-hydroxypyridine-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-chloro-6-hydroxypyridine-2,5-dione",
            "MetaCyc: CPD-16807"
        ],
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        "comprised_of": null,
        "deltag": -70.47,
        "deltagerr": 1.7,
        "formula": "C5HClNO3",
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        "mass": 159.529,
        "name": "3-chloro-6-hydroxypyridine-2,5-dione",
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        "pkb": "1:7:-7.02",
        "smiles": "O=C1C=C(Cl)C(=O)N=C1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-kolavenol",
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        "aliases": [
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            "MetaCyc: CPD-20433"
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        "mass": 290.488,
        "name": "(+)-kolavenol",
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        "pkb": "1:21:-2.22",
        "smiles": "CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-stearoyl-trehalose",
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        "aliases": [
            "Name: 2-stearoyl-trehalose; trehalose-2-stearate",
            "MetaCyc: CPD-18703"
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        "comprised_of": null,
        "deltag": 162.47,
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        "mass": 608.765,
        "name": "2-stearoyl-trehalose",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "oxidized coenzyme F420-5",
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        "aliases": [
            "Name: oxidized coenzyme F420-5; oxidized factor F420-5",
            "MetaCyc: CPD-19653"
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        "charge": -8,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 1152.882,
        "name": "oxidized coenzyme F420-5",
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        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "sordaricin",
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        "aliases": [
            "Name: sordaricin",
            "MetaCyc: CPD-20460"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 331.431,
        "name": "sordaricin",
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        "pka": "1:21:15.07;1:23:4.41",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclosporin A",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclosporin A",
            "MetaCyc: CPD-20532"
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        "charge": 0,
        "comprised_of": null,
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        "mass": 1202.625,
        "name": "cyclosporin A",
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        "pka": "1:63:11.83;1:64:12.56;1:65:12.23;1:66:12.96;1:75:14.31",
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        "smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "27-hydroxy-octacosanoayl-lipid A",
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        "aliases": [
            "Name: 27-hydroxy-octacosanoayl-lipid A; Sinorhizobium meliloti lipid A structure B",
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        "mass": 1936.638,
        "name": "27-hydroxy-octacosanoayl-lipid A",
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        "source": "Primary Database"
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    {
        "abbreviation": "2,4-didehydro-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-didehydro-inositol; 2,4-diketo-inositol; 3-dehydro scyllo-inosose",
            "MetaCyc: CPD-15236"
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        "mass": 176.126,
        "name": "2,4-didehydro-inositol",
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        "smiles": "O=C1[C@H](O)C(=O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-acetyl-3-(2-methyl)butyryl-4-isovaleroyl-3'-isovalerate",
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        "aliases": [
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            "MetaCyc: CPD-19049"
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        "mass": 636.689,
        "name": "sucrose-2-acetyl-3-(2-methyl)butyryl-4-isovaleroyl-3'-isovalerate",
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        "pka": "1:30:14.96;1:31:14.39;1:32:13.55;1:36:12.82",
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        "smiles": "CCC(C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta-acetoxy-15alpha-hydroxyprobotryane",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta-acetoxy-15alpha-hydroxyprobotryane",
            "MetaCyc: CPD-20911"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H28O4",
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        "mass": 296.406,
        "name": "4beta-acetoxy-15alpha-hydroxyprobotryane",
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        "source": "Primary Database"
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        "aliases": [
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            "MetaCyc: CPD-20894"
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        "smiles": "Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21",
        "source": "Primary Database"
    },
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        "abbreviation": "C55 dolichol diphosphate",
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            "Name: C55 dolichol diphosphate; dolichol-11 diphosphate",
            "MetaCyc: CPD-17856"
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        "mass": 926.267,
        "name": "C55 dolichol diphosphate",
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        "source": "Primary Database"
    },
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        "abbreviation": "4',4'-dihydroxy-4,4'-diapolycopen-4-al",
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        "aliases": [
            "Name: 4',4'-dihydroxy-4,4'-diapolycopen-4-al",
            "MetaCyc: CPD-20455"
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        "formula": "C30H38O3",
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        "mass": 446.628,
        "name": "4',4'-dihydroxy-4,4'-diapolycopen-4-al",
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        "pkb": "1:31:-4.17;1:32:-4.04;1:33:-4.04",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10S)-10-hydroxyoctadec-8-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10S)-10-hydroxyoctadec-8-enoate",
            "MetaCyc: CPD-15841"
        ],
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        "comprised_of": null,
        "deltag": 243.13,
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        "mass": 297.457,
        "name": "(8E,10S)-10-hydroxyoctadec-8-enoate",
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        "pkb": "1:19:-1.62",
        "smiles": "CCCCCCCC[C@H](O)/C=C/CCCCCCC(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "cyanophycin primer-L-aspartate",
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        "aliases": [
            "Name: cyanophycin primer-L-aspartate",
            "MetaCyc: CPD-14417"
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 945.922,
        "name": "cyanophycin primer-L-aspartate",
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        "pka": "1:55:4.72;1:60:3.77;1:62:2.99;1:64:3.35;1:66:2.56",
        "pkb": "1:37:11.63;1:39:12.10;1:41:12.58",
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        "source": "Primary Database"
    },
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        "abbreviation": "5-hexynoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hexynoate",
            "MetaCyc: CPD-17693"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 24.06,
        "deltagerr": 5.29,
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        "mass": 111.12,
        "name": "5-hexynoate",
        "notes": [
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        "pka": "1:8:4.54",
        "pkb": "",
        "smiles": "C#CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "4,5-dehydro-L-arginine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-dehydro-L-arginine",
            "MetaCyc: CPD-18935"
        ],
        "charge": 1,
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        "deltag": 78.63,
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        "linked_compound": null,
        "mass": 173.194,
        "name": "4,5-dehydro-L-arginine",
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        "pka": "1:11:2.34",
        "pkb": "1:7:9.06;1:8:12.10;1:10:0.23",
        "smiles": "NC(=[NH2+])N/C=C/C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "",
        "abstract_compound": null,
        "aliases": [
            "Name: ",
            "MetaCyc: GLYCO-CT-PHOSPHATE"
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        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
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        "source": "Primary Database"
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        "abbreviation": "a-dman-HEX-1:5",
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            "Name: a-dman-HEX-1:5",
            "MetaCyc: A-DMAN-HEX-1:5"
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        "mass": 10000000.0,
        "name": "a-dman-HEX-1:5",
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "3V[E,M]-bacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-18841"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H30MgN4O3",
        "id": "cpd32555",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 554.93,
        "name": "3V[E,M]-bacteriochlorophyllide d",
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        "pkb": "1:38:-7.66",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(CC)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=C3[C@@H](CCC(=O)[O-])[C@H](C)C(=C2)N3~1)CC5=O)C=4",
        "source": "Primary Database"
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        "abbreviation": "(25R)-26-hydroxycholest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
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        "charge": 0,
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        "formula": "C27H44O2",
        "id": "cpd32556",
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        "linked_compound": null,
        "mass": 400.643,
        "name": "(25R)-26-hydroxycholest-4-en-3-one",
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        "source": "Primary Database"
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        "abbreviation": "p-nitrophenyl-beta-glucoside-6-phosphate",
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        "aliases": [
            "Name: p-nitrophenyl-beta-glucoside-6-phosphate",
            "MetaCyc: CPD0-2542"
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        "comprised_of": null,
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        "formula": null,
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        "mass": 10000000.0,
        "name": "p-nitrophenyl-beta-glucoside-6-phosphate",
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        "smiles": "",
        "source": "Primary Database"
    },
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        "abbreviation": "Na2CO3",
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        "aliases": [
            "Name: Na2CO3; sodium carbonate",
            "MetaCyc: CPD-19641"
        ],
        "charge": 10000000,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "mass": 105.989,
        "name": "Na2CO3",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "3-[(2S,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
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        "linked_compound": null,
        "mass": 199.183,
        "name": "3-[(2S,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoate",
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        "pka": "1:10:14.12;1:12:3.08",
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        "smiles": "O=C([O-])C(=O)C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12",
        "source": "Primary Database"
    },
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        "abbreviation": "propyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: propyl formate",
            "MetaCyc: CPD-18957"
        ],
        "charge": 0,
        "comprised_of": null,
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        "mass": 88.106,
        "name": "propyl formate",
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        "pkb": "1:5:-6.82",
        "smiles": "CCCOC=O",
        "source": "Primary Database"
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        "abbreviation": "2-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)propane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)propane; beta-D-glucopyranoside, 1-methylethyl 6-O-D-apio-beta-D-furanosyl-",
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        "mass": 354.353,
        "name": "2-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)propane",
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    {
        "abbreviation": "(S)-3-hydroxyhexacosanoyl-CoA",
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        "aliases": [
            "Name: (S)-3-hydroxyhexacosanoyl-CoA",
            "MetaCyc: CPD-16347"
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        "mass": 1158.182,
        "name": "(S)-3-hydroxyhexacosanoyl-CoA",
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        "abbreviation": "caldarcheaol",
        "abstract_compound": null,
        "aliases": [
            "Name: caldarcheaol",
            "MetaCyc: CPD-17763"
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        "charge": 0,
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        "mass": 1302.301,
        "name": "caldarcheaol",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoyl-adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoyl-adenylate",
            "MetaCyc: CPD-18621"
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        "mass": 466.323,
        "name": "4-hydroxybenzoyl-adenylate",
        "notes": [
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        "pka": "1:18:18.54;1:23:8.44;1:24:13.98;1:25:12.46;1:28:0.79",
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        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
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    {
        "abbreviation": "[1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate",
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        "aliases": [
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            "MetaCyc: CPD-16955"
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        "charge": -2,
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        "deltagerr": 3.11,
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        "linked_compound": null,
        "mass": 508.427,
        "name": "[1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:18.67;1:26:7.64;1:27:12.77;1:28:14.19;1:30:1.24;1:32:6.24",
        "pkb": "1:22:3.13;1:24:-0.22;1:25:-2.70;1:27:-3.65;1:28:-3.64",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@@H](C)Nc1ccc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16alpha-hydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 16alpha-hydroxy-beta-amyrin; olean-12-ene-3beta,16alpha-diol",
            "MetaCyc: CPD-20420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.16,
        "deltagerr": 12.64,
        "formula": "C30H50O2",
        "id": "cpd32566",
        "inchikey": "VLRYIIPJIVGFIV-PXCMFJNASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "16alpha-hydroxy-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.96;1:32:-0.24",
        "smiles": "CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoate",
            "MetaCyc: CPD-15494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.8,
        "deltagerr": 1.05,
        "formula": "C9H9NO5",
        "id": "cpd32567",
        "inchikey": "RWOSSSUYGDRMPJ-FPLPWBNLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.166,
        "name": "(2Z)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.59;1:12:8.98;1:13:13.27;1:15:6.36",
        "pkb": "1:10:2.70;1:11:-6.33;1:12:-6.32;1:13:-5.58",
        "smiles": "[NH3+]/C(C(=O)[O-])=C(\\O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decaprenoxanthin beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: decaprenoxanthin beta-D-glucoside; decaprenoxanthin monoglucoside",
            "MetaCyc: CPD-20671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.02,
        "deltagerr": 6.38,
        "formula": "C56H82O7",
        "id": "cpd32568",
        "inchikey": "LIHZLILGNBEUKA-HCJZNBLSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.26,
        "name": "decaprenoxanthin beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:57:16.65;1:58:15.02;1:59:13.20;1:60:14.41;1:61:12.21",
        "pkb": "1:57:-2.08;1:58:-2.98;1:59:-3.65;1:60:-3.68;1:61:-3.95;1:62:-4.08;1:63:-4.94",
        "smiles": "CC1=CCC(C/C=C(\\C)CO)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCC(C/C=C(\\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin D1",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin D1",
            "MetaCyc: CPD-19375"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -460.66,
        "deltagerr": 4.94,
        "formula": "C40H66N4O16",
        "id": "cpd32569",
        "inchikey": "DYGXSHBNTGWENQ-UUOYTFQVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.979,
        "name": "tunicamycin D1",
        "notes": [
            "GC"
        ],
        "pka": "1:41:11.92;1:42:12.41;1:43:9.70;1:50:13.10;1:51:14.58;1:52:14.02;1:54:13.47;1:55:12.77",
        "pkb": "1:50:-3.60;1:51:-3.63;1:52:-3.52;1:54:-3.67;1:55:-3.79",
        "smiles": "CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CC(O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a mature peptidoglycan strand with 1,6-anhydro-MurNAc terminus",
        "abstract_compound": null,
        "aliases": [
            "Name: a mature peptidoglycan strand with 1,6-anhydro-MurNAc terminus",
            "MetaCyc: CPD-18806"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H56N7O20R",
        "id": "cpd32570",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a mature peptidoglycan strand with 1,6-anhydro-MurNAc terminus",
        "notes": [
            "GC"
        ],
        "pka": "1:39:12.26;1:41:11.40;1:42:11.83;1:44:13.55;1:55:4.02;1:56:1.92;1:58:3.39",
        "pkb": "1:38:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetylamino-4-hydroxybenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetylamino-4-hydroxybenzaldehyde",
            "MetaCyc: CPD-14876"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -13.01,
        "deltagerr": 2.33,
        "formula": "C9H8NO3",
        "id": "cpd32571",
        "inchikey": "ODYOPAJBVPISJD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.167,
        "name": "3-acetylamino-4-hydroxybenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.99;1:13:6.62",
        "pkb": "1:11:-7.12;1:12:-4.51;1:13:-7.65",
        "smiles": "CC(=O)Nc1cc(C=O)ccc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin D2",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin D2",
            "MetaCyc: CPD-19376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -462.47,
        "deltagerr": 4.91,
        "formula": "C40H66N4O16",
        "id": "cpd32572",
        "inchikey": "XCEPHNBEHQJSSB-LWJJCEEFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 858.979,
        "name": "tunicamycin D2",
        "notes": [
            "GC"
        ],
        "pka": "1:41:11.92;1:42:12.41;1:43:9.70;1:50:13.10;1:51:14.58;1:52:14.02;1:54:13.47;1:55:12.77",
        "pkb": "1:50:-3.60;1:51:-3.63;1:52:-3.52;1:54:-3.67;1:55:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dibekacin 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: dibekacin 2''-phosphate",
            "MetaCyc: CPD-18049"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -60.88,
        "deltagerr": 2.64,
        "formula": "C18H41N5O11P",
        "id": "cpd32573",
        "inchikey": "MXMQTHMIKQNHFR-RIAUZLPBSA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.523,
        "name": "dibekacin 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:13.11;1:27:0.48;1:29:5.51",
        "pkb": "1:19:9.91;1:20:9.10;1:21:7.57;1:22:8.67;1:23:9.47;1:26:-3.63",
        "smiles": "[NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP(=O)([O-])[O-])[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monoanhydrobacterioruberin",
        "abstract_compound": null,
        "aliases": [
            "Name: monoanhydrobacterioruberin",
            "MetaCyc: CPD-18021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 934.58,
        "deltagerr": 6.16,
        "formula": "C50H74O3",
        "id": "cpd32574",
        "inchikey": "YZHIJCLHPFRXMT-HUITWBMXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.133,
        "name": "monoanhydrobacterioruberin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:18.52;1:52:19.40;1:53:19.30",
        "pkb": "1:51:-1.53;1:52:-0.51;1:53:-1.01",
        "smiles": "CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,5Z,7E,9E,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5Z,7E,9E,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate; 4S,11,17R- trihydroxy-5Z,7E,9E,13Z,15E,19Z-docosahexaenoate; aspirin triggered resolvin D3",
            "MetaCyc: CPD66-62"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 246.12,
        "deltagerr": 2.14,
        "formula": "C22H31O5",
        "id": "cpd32575",
        "inchikey": "QBTJOLCUKWLTIC-AXRBAIMGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "(4S,5Z,7E,9E,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:17.79;1:25:14.89;1:26:4.61",
        "pkb": "1:23:-1.89;1:24:-1.29;1:25:-2.86",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C/C=C\\C[C@@H](O)/C=C/C=C/C=C\\[C@@H](O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyisobutyramide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyisobutyramide",
            "MetaCyc: CPD-19042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.3,
        "deltagerr": 0.58,
        "formula": "C4H9NO2",
        "id": "cpd32576",
        "inchikey": "DRYMMXUBDRJPDS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.121,
        "name": "2-hydroxyisobutyramide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.73;1:7:13.32",
        "pkb": "1:6:-6.28;1:7:-3.53",
        "smiles": "CC(C)(O)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,10,19,22,23,24-hexahydro-2,8,12,17-tetramethyl-1,19-dioxo-13,18-divinylbiline-3,7-dipropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,10,19,22,23,24-hexahydro-2,8,12,17-tetramethyl-1,19-dioxo-13,18-divinylbiline-3,7-dipropanoate; beta-bilirubin; bilirubin-IX beta",
            "MetaCyc: CPD-19722"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -3.16,
        "deltagerr": 7.16,
        "formula": "C33H34N4O6",
        "id": "cpd32577",
        "inchikey": "MNGDAXJRPWAIKA-MGYGENIDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.655,
        "name": "1,10,19,22,23,24-hexahydro-2,8,12,17-tetramethyl-1,19-dioxo-13,18-divinylbiline-3,7-dipropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:34:18.38;1:35:17.55;1:36:10.90;1:37:11.58;1:38:4.50;1:41:3.90",
        "pkb": "1:42:-2.68;1:43:-3.28",
        "smiles": "C=CC1=C(C)/C(=C\\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-propylbacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-propylbacteriochlorophyllide d",
            "MetaCyc: CPD-18846"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H36MgN4O4",
        "id": "cpd32578",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.999,
        "name": "12-ethyl-8-propylbacteriochlorophyllide d",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.18;1:40:14.83;1:43:4.10",
        "pkb": "1:40:-2.86;1:41:-7.66",
        "smiles": "CCCc1c(C)c2[nH]3c1=Cc1c(CC)c4c5n1[Mg]~31n3c(c(C)c([C@@H](C)O)c3C=2)C=C2[C@@H](C)[C@H](CCC(=O)[O-])C(=C5CC4=O)N2~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylwyosine",
        "abstract_compound": null,
        "aliases": [
            "Name: methylwyosine; mimG",
            "MetaCyc: CPD-15389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.72,
        "deltagerr": 3.77,
        "formula": "C15H19N5O5",
        "id": "cpd32579",
        "inchikey": "HOEIPINIBKBXTJ-OYBGHCQBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.346,
        "name": "methylwyosine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.78;1:22:13.89;1:23:12.45",
        "pkb": "1:16:2.39;1:17:-1.17;1:21:-2.98;1:22:-3.67;1:23:-3.85;1:24:-6.37;1:25:-4.69",
        "smiles": "Cc1nc2n(C)c3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gly-Val",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Val; glycyl-L-valine",
            "MetaCyc: CPD-20341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.76,
        "deltagerr": 0.68,
        "formula": "C7H14N2O3",
        "id": "cpd32580",
        "inchikey": "STKYPAFSDFAEPH-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.199,
        "name": "Gly-Val",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.78;1:11:3.81",
        "pkb": "1:8:8.14;1:10:-4.15",
        "smiles": "CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: isothiocyanate; isothiocyanic acid",
            "MetaCyc: CPD-19512"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CHNS",
        "id": "cpd32581",
        "inchikey": "GRHBQAYDJPGGLF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.078,
        "name": "isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:2.64",
        "smiles": "N=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C30 beta-D-mannosyl phosphomycoketide",
        "abstract_compound": null,
        "aliases": [
            "Name: C30 beta-D-mannosyl phosphomycoketide; beta-D-mannosyl C30-phosphomycoketide",
            "MetaCyc: CPD-18608"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -376.5,
        "deltagerr": 2.55,
        "formula": "C36H72O9P",
        "id": "cpd32582",
        "inchikey": "VRRCSSDFDKJMMB-MZDOJLRRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 679.933,
        "name": "C30 beta-D-mannosyl phosphomycoketide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:15.03;1:38:13.20;1:39:14.42;1:40:12.21;1:42:1.62",
        "pkb": "1:37:-2.98;1:38:-3.65;1:39:-3.68;1:40:-3.96;1:44:-4.40",
        "smiles": "CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-methylbutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-methylbutanoate",
            "MetaCyc: CPD-19090"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.97,
        "deltagerr": 0.36,
        "formula": "C5H9O3",
        "id": "cpd32583",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 117.124,
        "name": "2-hydroxy-2-methylbutanoate",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:6:4.10;1:8:14.14",
        "pkb": "1:8:-3.85",
        "smiles": "CCC(C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate; 3,8-dideoxy-8-oxo-alpha-D-manno-octulosonate",
            "MetaCyc: CPD-18064"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -178.67,
        "deltagerr": 0.49,
        "formula": "C8H11O8",
        "id": "cpd32584",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 235.17,
        "name": "(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.97;1:11:12.42;1:12:13.27;1:14:2.77;1:15:11.10",
        "pkb": "1:9:-7.65;1:10:-3.27;1:11:-3.90;1:12:-3.62;1:15:-5.17;1:16:-4.45",
        "smiles": "O=C[C@@H](O)[C@H]1O[C@@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[corrinoid adenosyltranferase]-cob(I)inamide",
        "abstract_compound": null,
        "aliases": [
            "Name: [corrinoid adenosyltranferase]-cob(I)inamide",
            "MetaCyc: CPD-20907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H73CoN11O8R",
        "id": "cpd32585",
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[corrinoid adenosyltranferase]-cob(I)inamide",
        "notes": [
            "GC"
        ],
        "pka": "1:49:16.05;1:50:15.71;1:51:16.47;1:55:14.85;1:60:15.36",
        "pkb": "1:60:-2.68;1:64:-0.94;1:66:-1.43;1:67:-0.44",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-3]753)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O.[*H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,9-dimethyl-1,10-phenanthroline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,9-dimethyl-1,10-phenanthroline; neocuproine",
            "MetaCyc: CPD-19535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 201.4,
        "deltagerr": 2.13,
        "formula": "C14H12N2",
        "id": "cpd32586",
        "inchikey": "IYRGXJIJGHOCFS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.262,
        "name": "2,9-dimethyl-1,10-phenanthroline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:5.45;1:16:1.10",
        "smiles": "Cc1ccc2ccc3ccc(C)nc3c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trimethyl-tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trimethyl-tetracosanoate; C27-mycolipanoate; C27-mycolipanoic acid",
            "MetaCyc: CPD-18583"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 474.49,
        "deltagerr": 2.14,
        "formula": "C27H53O2",
        "id": "cpd32587",
        "inchikey": "CHPNWWIYWJBRKU-GSDHBNRESA-M",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.714,
        "name": "2,4,6-trimethyl-tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:5.04",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxochenodeoxycholoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxochenodeoxycholoyl-CoA; 7alpha-hydroxy-3-oxochol-24-oyl-CoA",
            "MetaCyc: CPD-18819"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -818.67,
        "deltagerr": 8.03,
        "formula": "C45H68N7O19P3S",
        "id": "cpd32588",
        "inchikey": "DDGZATCAACOBPH-LDYZKSDSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1136.049,
        "name": "3-oxochenodeoxycholoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-C-glucosyl-2-hydroxynaringenin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-C-glucosyl-2-hydroxynaringenin",
            "MetaCyc: CPD-20015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -327.74,
        "deltagerr": 3.2,
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        "id": "cpd32589",
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        "is_core": 0,
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        "mass": 449.39,
        "name": "6-C-glucosyl-2-hydroxynaringenin",
        "notes": [
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        "pka": "1:6:15.72;1:23:9.57;1:24:7.38;1:26:12.61;1:27:8.89;1:28:14.79;1:29:13.52;1:30:11.09",
        "pkb": "1:23:-5.96;1:24:-6.49;1:26:-3.64;1:27:-5.17;1:28:-3.65;1:29:-3.70;1:30:-4.58",
        "smiles": "O=C1CC(O)(c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1-ethanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1-ethanediol",
            "MetaCyc: CPD-20501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.57,
        "deltagerr": 0.31,
        "formula": "C2H6O2",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 62.068,
        "name": "1,1-ethanediol",
        "notes": [
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        ],
        "pka": "1:3:13.07;1:4:15.09",
        "pkb": "1:3:-3.51;1:4:-3.51",
        "smiles": "CC(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hexenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hexenoyl-CoA; 5-hexenoyl-coenzyme A",
            "MetaCyc: CPD-17694"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -358.0,
        "deltagerr": 2.08,
        "formula": "C27H40N7O17P3S",
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        "inchikey": "XJYWAWGKEAAUIX-HDRQGHTBSA-J",
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        "linked_compound": null,
        "mass": 859.631,
        "name": "5-hexenoyl-CoA",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "C=CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-[(6E)-5-hydroxy-1-methyl-1,6-dihydro-1,2,4-triazin-6-ylidene]-3-methylurea",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-21061"
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        "charge": -1,
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        "linked_compound": null,
        "mass": 183.169,
        "name": "1-[(6E)-5-hydroxy-1-methyl-1,6-dihydro-1,2,4-triazin-6-ylidene]-3-methylurea",
        "notes": [
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        ],
        "pka": "1:7:13.31;1:12:5.33",
        "pkb": "1:8:-7.07;1:10:-3.52",
        "smiles": "CNC(=O)/N=c1\\c([O-])ncnn1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butoxymethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: butoxymethanol",
            "MetaCyc: CPD-18952"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.19,
        "deltagerr": 0.5,
        "formula": "C5H12O2",
        "id": "cpd32593",
        "inchikey": "CRHLZRRTZDFDAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.149,
        "name": "butoxymethanol",
        "notes": [
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        ],
        "pka": "1:6:13.06",
        "pkb": "1:6:-3.65;1:7:-4.30",
        "smiles": "CCCCOCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-epi-juneol",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-epi-juneol",
            "MetaCyc: CPD-20137"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.89,
        "deltagerr": 4.04,
        "formula": "C15H26O",
        "id": "cpd32594",
        "inchikey": "MSJJKJCIFIGTJY-XGUBFFRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "10-epi-juneol",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:16:-0.19",
        "smiles": "C=C1CCC[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,9-dimethoxypterocarpan",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,9-dimethoxypterocarpan",
            "MetaCyc: CPD-17550"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.96,
        "deltagerr": 3.67,
        "formula": "C17H16O4",
        "id": "cpd32595",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.311,
        "name": "3,9-dimethoxypterocarpan",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:18:-4.70;1:19:-4.26;1:20:-5.06;1:21:-5.50",
        "smiles": "COc1ccc2c(c1)O[C@H]1c3ccc(OC)cc3OC[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-lara-PEN-1:4",
        "abstract_compound": null,
        "aliases": [
            "Name: a-lara-PEN-1:4; alpha-L-Araf",
            "MetaCyc: A-LARA-PEN-1:4"
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        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "a-lara-PEN-1:4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-amino-furostanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-amino-furostanol",
            "MetaCyc: CPD-18644"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -61.02,
        "deltagerr": 7.57,
        "formula": "C27H46NO3",
        "id": "cpd32597",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.657,
        "name": "26-amino-furostanol",
        "notes": [
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        ],
        "pka": "1:29:18.20;1:30:11.85",
        "pkb": "1:28:10.22;1:29:-1.40;1:30:-4.18;1:31:-4.36",
        "smiles": "CC(C[NH3+])CCC1(O)O[C@H]2CC3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferrichrome A",
        "abstract_compound": null,
        "aliases": [
            "Name: ferrichrome A",
            "MetaCyc: CPD-17185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H58FeN9O20",
        "id": "cpd32598",
        "inchikey": "YDEOVNTWYZIDCR-LDEMJYSLSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1052.804,
        "name": "ferrichrome A",
        "notes": [
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        ],
        "pka": "1:46:10.36;1:47:10.93;1:58:4.74;1:60:4.26;1:62:3.79;1:68:8.33;1:69:8.80;1:70:9.26;2:1:5.46",
        "pkb": "1:68:-5.51;1:69:-5.51;1:70:-5.51",
        "smiles": "C/C(=C/C(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN(O)C(=O)/C=C(/C)CC(=O)[O-])NC(=O)C(CCCN(O)C(=O)/C=C(\\C)CC(=O)[O-])NC1=O)CC(=O)[O-].[Fe+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Gal-(1->3)[beta-Gal-(1->6)]-Gal",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Gal-(1->3)[beta-Gal-(1->6)]-Gal",
            "MetaCyc: CPD-21390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.24,
        "deltagerr": 4.53,
        "formula": "C18H32O16",
        "id": "cpd32599",
        "inchikey": "KJZMZIMBDAXZCX-JGSLXTDVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.441,
        "name": "beta-Gal-(1->3)[beta-Gal-(1->6)]-Gal",
        "notes": [
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        "pka": "1:22:14.82;1:23:12.83;1:24:13.59;1:25:14.06;1:26:11.96;1:27:12.40;1:28:13.20;1:29:11.22",
        "pkb": "1:22:-3.65;1:23:-3.66;1:24:-3.68;1:25:-3.68;1:26:-3.95;1:27:-3.95;1:28:-3.95;1:29:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)OC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-C-glucosyl chrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-C-glucosyl chrysin; chrysin 6-C-glucoside",
            "MetaCyc: CPD-15087"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -234.62,
        "deltagerr": 3.19,
        "formula": "C21H19O9",
        "id": "cpd32600",
        "inchikey": "KLLCDVSOGLKTDV-VJXVFPJBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.376,
        "name": "6-C-glucosyl chrysin",
        "notes": [
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        ],
        "pka": "1:22:15.09;1:24:6.14;1:25:12.59;1:26:7.76;1:27:14.48;1:28:13.48",
        "pkb": "1:22:-2.98;1:24:-7.79;1:25:-3.64;1:26:-6.48;1:27:-3.65;1:28:-3.70;1:29:-5.42;1:30:-4.22",
        "smiles": "O=c1cc(-c2ccccc2)oc2cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphanetriide",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphanetriide; phosphide; phosphide(3-)",
            "MetaCyc: CPD-21529"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3P",
        "id": "cpd32601",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.99,
        "name": "phosphanetriide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-5.52",
        "smiles": "P",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16957"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -277.51,
        "deltagerr": 2.83,
        "formula": "C18H23N6O8P",
        "id": "cpd32602",
        "inchikey": "RZZIVEISRQZAJN-GUTXKFCHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.389,
        "name": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:24:7.66;1:25:15.27;1:26:14.17;1:27:12.92;1:29:1.50;1:31:3.44",
        "pkb": "1:20:6.49;1:22:0.07;1:25:-3.21;1:26:-3.54;1:27:-3.61",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formyl-methanofuran e",
        "abstract_compound": null,
        "aliases": [
            "Name: formyl-methanofuran e",
            "MetaCyc: CPD-17235"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -916.11,
        "deltagerr": 6.39,
        "formula": "C53H61N9O28",
        "id": "cpd32603",
        "inchikey": "PNNHRVWCKDDJLX-APFVMPIYSA-F",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1272.108,
        "name": "formyl-methanofuran e",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:72:3.89;1:76:3.66;1:78:3.21;1:80:4.17;1:82:3.44;1:84:2.95;1:86:4.58;1:88:2.57",
        "pkb": "",
        "smiles": "O=CNCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC(NC(=O)CC(O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,10,14-trimethyl-3,5,7,9,13-pentadecapentaen-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,10,14-trimethyl-3,5,7,9,13-pentadecapentaen-2-one; apo-13-lycopenone",
            "MetaCyc: CPD-21206"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.28,
        "deltagerr": 2.5,
        "formula": "C18H26O",
        "id": "cpd32604",
        "inchikey": "WLMRDJQKYYVAJT-RTKOAZCFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.403,
        "name": "6,10,14-trimethyl-3,5,7,9,13-pentadecapentaen-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.73",
        "pkb": "1:19:-4.62",
        "smiles": "CC(=O)/C=C/C=C(C)\\C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine J",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine J",
            "MetaCyc: CPD-20781"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H31N2O3",
        "id": "cpd32605",
        "inchikey": "FWGDHHMMISXONC-KZVBGMEESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.535,
        "name": "ambiguine J",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.07;1:29:12.55;1:30:11.20",
        "pkb": "1:28:4.36;1:29:-4.31;1:30:-4.35;1:31:-4.57",
        "smiles": "C#[N+][C@]12C3OC3C(C)(C)C3=Nc4cccc5c4[C@]3(O)[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MIPC-1",
        "abstract_compound": null,
        "aliases": [
            "Name: MIPC-1; MIPC-A; Man-1-2-Ins-1-P-Cer(d18:0/26:0); mannose-inositol-P-ceramide-A; mannosylinositol phosphorylceramide A (C26)",
            "MetaCyc: CPD-16388"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -578.6,
        "deltagerr": 4.58,
        "formula": "C56H109NO16P",
        "id": "cpd32606",
        "inchikey": "ULGWLVJPHSVAOJ-MIMKHQOHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1084.456,
        "name": "MIPC-1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:13.00;1:62:14.69;1:63:15.30;1:64:14.07;1:65:12.54;1:66:13.44;1:67:12.02;1:68:1.84",
        "pkb": "1:61:-3.65;1:62:-3.68;1:63:-3.65;1:64:-3.65;1:65:-3.65;1:66:-3.67;1:67:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-hydroxy-(7Z)-hexadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hydroxy-(7Z)-hexadecenoyl-CoA; (S)-3-hydroxy-16:1-delta7-CoA; (S)-3-hydroxy-7-cis-hexadecenoyl-CoA",
            "MetaCyc: CPD-19168"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -185.36,
        "deltagerr": 2.49,
        "formula": "C37H60N7O18P3S",
        "id": "cpd32607",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1015.898,
        "name": "(S)-3-hydroxy-(7Z)-hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:48:-3.87",
        "smiles": "CCCCCCCC/C=C\\CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "armellide A",
        "abstract_compound": null,
        "aliases": [
            "Name: armellide A",
            "MetaCyc: CPD-20172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -252.22,
        "deltagerr": 9.32,
        "formula": "C24H32O8",
        "id": "cpd32608",
        "inchikey": "VLEMRNJNGITGCB-QSNWBFGMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.512,
        "name": "armellide A",
        "notes": [
            "GC"
        ],
        "pka": "1:25:9.76;1:26:15.08;1:27:14.49;1:29:13.87;1:30:12.87",
        "pkb": "1:25:-4.05;1:26:-3.22;1:27:-3.07;1:28:-7.01;1:29:-3.23;1:30:-3.70;1:31:-4.85",
        "smiles": "COc1cc(C)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[2-(methylsulfanyl)ethyl]-3-oxobutanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[2-(methylsulfanyl)ethyl]-3-oxobutanedioate; 2-[2-(methylthio)ethyl]-3-oxobutanedioate",
            "MetaCyc: CPD-19486"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -101.32,
        "deltagerr": 1.05,
        "formula": "C7H8O5S",
        "id": "cpd32609",
        "inchikey": "FPILONYMVKSPJW-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.197,
        "name": "2-[2-(methylsulfanyl)ethyl]-3-oxobutanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.87;1:10:4.00;1:11:2.92",
        "pkb": "1:8:-9.95",
        "smiles": "CSCCC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,6S)-6-hydroxy-3,7-dimethyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,6S)-6-hydroxy-3,7-dimethyloctanoate",
            "MetaCyc: CPD-15179"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 75.91,
        "deltagerr": 0.67,
        "formula": "C10H19O3",
        "id": "cpd32610",
        "inchikey": "IQBGVZDRJBTLDN-BDAKNGLRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.258,
        "name": "(3R,6S)-6-hydroxy-3,7-dimethyloctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.78;1:13:4.98",
        "pkb": "1:11:-1.15",
        "smiles": "CC(C)[C@@H](O)CC[C@@H](C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "viridicatumtoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: viridicatumtoxin",
            "MetaCyc: CPD-17868"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H30NO10",
        "id": "cpd32611",
        "inchikey": "SUWQGLGDFGHZNH-WBWZXODPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.568,
        "name": "viridicatumtoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.56;1:32:8.96;1:33:5.09;1:34:7.83;1:35:14.13;1:39:12.74;1:40:10.21",
        "pkb": "1:32:-6.30;1:33:-6.35;1:34:-5.77;1:35:-3.73;1:38:-1.39;1:39:-4.08;1:40:-4.94",
        "smiles": "COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC([O-])=C(C(N)=O)C(=O)[C@@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(aminomethyl)-3-furanmethanol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(aminomethyl)-3-furanmethanol diphosphate; [5-(aminomethyl)furan-3-yl]methyl diphosphate",
            "MetaCyc: CPD-17180"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -463.24,
        "deltagerr": 1.38,
        "formula": "C6H10NO8P2",
        "id": "cpd32612",
        "inchikey": "CWYTWLWLMJSIBB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.087,
        "name": "5-(aminomethyl)-3-furanmethanol diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:1.76;1:10:7.27;1:12:3.20",
        "pkb": "1:7:7.96;1:13:-2.68",
        "smiles": "[NH3+]Cc1cc(COP(=O)([O-])OP(=O)([O-])O)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-serine-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-serine-phosphoethanolamine",
            "MetaCyc: CPD-19125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -319.66,
        "deltagerr": 0.67,
        "formula": "C5H13N2O6P",
        "id": "cpd32613",
        "inchikey": "UQDJGEHQDNVPGU-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.141,
        "name": "D-serine-phosphoethanolamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.37;1:10:1.63",
        "pkb": "1:6:10.09;1:7:9.28",
        "smiles": "[NH3+]CCOP(=O)([O-])OC[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-demethoxy-6-methoxypodophyllotoxin 7-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-demethoxy-6-methoxypodophyllotoxin 7-glucoside",
            "MetaCyc: CPD-16748"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -328.89,
        "deltagerr": 4.87,
        "formula": "C28H32O13",
        "id": "cpd32614",
        "inchikey": "HRDFMECHEGTUKJ-IPAHHHFASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.553,
        "name": "5'-demethoxy-6-methoxypodophyllotoxin 7-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:15.03;1:30:14.42;1:31:13.20;1:32:12.21",
        "pkb": "1:29:-2.98;1:30:-3.65;1:31:-3.68;1:32:-3.95;1:34:-4.98;1:35:-5.48;1:40:-3.97;1:41:-4.54",
        "smiles": "COc1ccc([C@@H]2c3cc4c(c(OC)c3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,11-dihydroxy-4-methyldotriacontan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,11-dihydroxy-4-methyldotriacontan-3-one; C33-phthiodiolone A",
            "MetaCyc: CPD-18629"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 583.76,
        "deltagerr": 2.58,
        "formula": "C33H66O3",
        "id": "cpd32615",
        "inchikey": "LSASFXRIJLRCGG-DCMFLLSESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.883,
        "name": "9,11-dihydroxy-4-methyldotriacontan-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:15.58;1:35:14.88",
        "pkb": "1:34:-2.72;1:35:-2.72;1:36:-7.40",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,8-trimethyl-2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,8-trimethyl-2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline",
            "MetaCyc: CPD-16698"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -24.76,
        "deltagerr": 2.94,
        "formula": "C8H11N4O5",
        "id": "cpd32616",
        "inchikey": "OIAYIBAMKXMHFW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.199,
        "name": "3,6,8-trimethyl-2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:14.75;1:14:2.87;1:17:10.86",
        "pkb": "1:10:-1.10;1:17:-5.27",
        "smiles": "CNC(=O)N(C)C1=NC(=O)N(C)C1(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "strictosamide ketolactam",
        "abstract_compound": null,
        "aliases": [
            "Name: strictosamide ketolactam",
            "MetaCyc: CPD-21263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30N2O10",
        "id": "cpd32617",
        "inchikey": "VRNUZAWFZDQEGN-DGYYCLGYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.53,
        "name": "strictosamide ketolactam",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.08;1:27:12.63;1:29:15.00;1:31:13.28;1:32:14.41;1:33:12.05",
        "pkb": "1:29:-2.98;1:31:-3.65;1:32:-3.68;1:33:-3.95;1:35:-0.08",
        "smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCC(=O)c4ccccc4NC(=O)[C@@H]3C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(hydroxymethyl)-3-(5-methylhexanoyl)-5H-furan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(hydroxymethyl)-3-(5-methylhexanoyl)-5H-furan-2-one",
            "MetaCyc: CPD-19937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.16,
        "deltagerr": 1.3,
        "formula": "C12H18O4",
        "id": "cpd32618",
        "inchikey": "JKXLICRZXVQYHQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.272,
        "name": "4-(hydroxymethyl)-3-(5-methylhexanoyl)-5H-furan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.15;1:13:15.58",
        "pkb": "1:13:-2.81;1:15:-7.11",
        "smiles": "CC(C)CCCC(=O)C1=C(CO)COC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-dihydro-beta-NAD",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-dihydro-beta-NAD; 6-dihydro-beta-nicotinamide adenine dinucleotide; 6-dihydro-nicotinamide adenine dinucleotide; 6DHNAD",
            "MetaCyc: CPD-18087"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -271.78,
        "deltagerr": 1.58,
        "formula": "C21H27N7O14P2",
        "id": "cpd32619",
        "inchikey": "QVQHBKNZCMZBKP-NNYOXOHSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 663.43,
        "name": "1,6-dihydro-beta-NAD",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:14.00;1:31:12.91;1:32:12.28;1:35:-1.05;1:37:-7.46",
        "pkb": "1:24:4.93;1:25:2.28;1:26:1.85;1:30:-3.67;1:31:-3.78;1:32:-3.85",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-N-hydroxy-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-N-hydroxy-L-tryptophan",
            "MetaCyc: CPD-18080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.58,
        "deltagerr": 1.61,
        "formula": "C11H12N2O3",
        "id": "cpd32620",
        "inchikey": "XQIRHEWBKIRPOB-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.227,
        "name": "9-N-hydroxy-L-tryptophan",
        "notes": [
            "GC"
        ],
        "pka": "1:14:2.22;1:16:12.51",
        "pkb": "1:12:9.36;1:16:-4.95",
        "smiles": "[NH3+][C@@H](Cc1cn(O)c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amorpha-4-en-7-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: amorpha-4-en-7-ol",
            "MetaCyc: CPD-18511"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 20.21,
        "deltagerr": 2.05,
        "formula": "C15H24O",
        "id": "cpd32621",
        "inchikey": "CUVJTROTJRHROZ-CXJJLCSMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.354,
        "name": "amorpha-4-en-7-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-0.50",
        "smiles": "C=C(C)C1(O)CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(hydroxysulfanyl)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxysulfanyl)ethanol",
            "MetaCyc: CPD-17424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.86,
        "deltagerr": 3.43,
        "formula": "C2H6O2S",
        "id": "cpd32622",
        "inchikey": "BYMHPNQECCIGDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 94.128,
        "name": "2-(hydroxysulfanyl)ethanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:16.06;1:4:13.93",
        "pkb": "1:3:-2.63;1:4:-3.26",
        "smiles": "OCCSO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-cassa-12,15-dien-2beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-cassa-12,15-dien-2beta-ol",
            "MetaCyc: CPD-16719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.57,
        "deltagerr": 4.16,
        "formula": "C20H32O",
        "id": "cpd32623",
        "inchikey": "XABYPRBWQNEUHH-IIPJSQIGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "ent-cassa-12,15-dien-2beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.30",
        "pkb": "1:21:-0.92",
        "smiles": "C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mitomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: mitomycin C",
            "MetaCyc: CPD-17518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H17N4O5",
        "id": "cpd32624",
        "inchikey": "WCHACBJTULCBIQ-QWPQFENESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.323,
        "name": "mitomycin C",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.84;1:17:15.11",
        "pkb": "1:16:-7.16;1:18:5.60;1:19:-8.66;1:20:-9.09;1:23:-6.69",
        "smiles": "CO[C@@]12[C](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-DCA-CL",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-DCA-CL; (-)-dehydrodiconiferyl acid aldehyde; (2E)-3-[(2R,3R)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate",
            "MetaCyc: CPD-17078"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.24,
        "deltagerr": 2.46,
        "formula": "C20H17O7",
        "id": "cpd32625",
        "inchikey": "WJCNWNKOLJMKJE-WARYXCEBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.35,
        "name": "(-)-DCA-CL",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.96;1:22:9.91;1:24:3.37",
        "pkb": "1:21:-7.22;1:22:-5.10;1:25:-4.44;1:26:-4.95;1:27:-5.48",
        "smiles": "COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@H]2C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,11Z)-hexadec-2,11-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,11Z)-hexadec-2,11-dienoyl-CoA",
            "MetaCyc: CPD-17813"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.99,
        "deltagerr": 2.66,
        "formula": "C37H58N7O17P3S",
        "id": "cpd32626",
        "inchikey": "AMSSMXHTRODKSM-FYYFNCOUSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 997.883,
        "name": "(2E,11Z)-hexadec-2,11-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:51:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCCC/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-oxoglutaryl)-L-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(4-oxoglutaryl)-L-cysteinylglycine; deaminated glutathione",
            "MetaCyc: CPD-19971"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -245.72,
        "deltagerr": 1.57,
        "formula": "C10H12N2O7S",
        "id": "cpd32627",
        "inchikey": "PMIVQUCENWNWHX-YFKPBYRVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.274,
        "name": "N-(4-oxoglutaryl)-L-cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.82;1:12:12.56;1:16:3.84;1:19:2.91;1:20:9.96",
        "pkb": "1:14:-2.16",
        "smiles": "O=C([O-])CNC(=O)[C@H](CS)NC(=O)CCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(2-ethylpyridin-4-yl)-1-(oxo-?4-sulfanylidene)methanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-ethylpyridin-4-yl)-1-(oxo-?4-sulfanylidene)methanamine; ethionamide S-oxide; ethionamide sulfoxide",
            "MetaCyc: CPD-19989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N2OS",
        "id": "cpd32628",
        "inchikey": "QDQQNGZRIJPDGA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.24,
        "name": "1-(2-ethylpyridin-4-yl)-1-(oxo-?4-sulfanylidene)methanamine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:7.53",
        "pkb": "1:9:-2.05;1:10:4.47",
        "smiles": "CCc1cc(C(N)=S=O)ccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C30 mycocerosyl-adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: C30 mycocerosyl-adenylate",
            "MetaCyc: CPD-18664"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -252.68,
        "deltagerr": 3.67,
        "formula": "C40H71N5O8P",
        "id": "cpd32629",
        "inchikey": "OPVXOVWAUOLSDE-AVXVRJHDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 781.003,
        "name": "C30 mycocerosyl-adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:18.54;1:46:13.98;1:47:12.46;1:50:0.83",
        "pkb": "1:41:-6.38;1:42:3.94;1:43:-7.80;1:44:-1.06;1:46:-3.67;1:47:-3.85;1:52:-5.00",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-beta-L-quinovosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-beta-L-quinovosamine",
            "MetaCyc: CPD-15646"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -465.44,
        "deltagerr": 1.4,
        "formula": "C17H25N3O16P2",
        "id": "cpd32630",
        "inchikey": "INJACODUUNZJCO-STPPRWQLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.342,
        "name": "UDP-N-acetyl-beta-L-quinovosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.07;1:19:9.70;1:23:13.95;1:24:13.14;1:25:14.57;1:26:12.62;1:29:3.18;1:31:1.74",
        "pkb": "1:23:-3.60;1:24:-3.66;1:25:-3.52;1:26:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(adenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(adenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate",
            "MetaCyc: CPD-20856"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C68H94CoN21O20P2",
        "id": "cpd32631",
        "inchikey": "CBLVWZGLMIKBQV-DEWHXLKRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1646.497,
        "name": "Coalpha-[alpha-(adenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:82:12.29;1:83:0.93;1:85:6.27;1:87:1.12;1:110:12.90",
        "pkb": "1:82:-3.87;1:105:4.90;1:106:-7.46;1:107:-1.05;1:110:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]6O)n6c[n+](c9ncnc(N)c96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate; 17S-hydroperoxydocosahexaenoate",
            "MetaCyc: CPD66-80"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 13.75,
        "deltagerr": 3.04,
        "formula": "C22H31O4",
        "id": "cpd32632",
        "inchikey": "BNHQALRBDJVUQB-YTQNUIGOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.484,
        "name": "(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate",
        "notes": [
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        ],
        "pka": "1:23:4.89;1:25:11.71",
        "pkb": "1:25:-4.24;1:26:-5.10",
        "smiles": "CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-epi-welwitindolinone B isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-epi-welwitindolinone B isothiocyanate",
            "MetaCyc: CPD-20814"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H21ClN2O2S",
        "id": "cpd32633",
        "inchikey": "VLJMTNLRJHJRGI-GLTYWKJESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.922,
        "name": "3-epi-welwitindolinone B isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.14;1:24:17.21",
        "pkb": "1:23:-3.30;1:25:-8.56;1:26:-4.13",
        "smiles": "C=C[C@]1(C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@@H](C(=O)N3)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25R)-3-oxo-4-cholesten-26-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-3-oxo-4-cholesten-26-oate; (25R)-3-oxocholest-4-en-26-oate; (25R)-3-oxocholest-4-en-26-oic acid",
            "MetaCyc: CPD-19067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.87,
        "deltagerr": 6.89,
        "formula": "C27H41O3",
        "id": "cpd32634",
        "inchikey": "PSXQJZDFWDKBIP-MNVVPKPGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.619,
        "name": "(25R)-3-oxo-4-cholesten-26-oate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.52;1:30:4.83",
        "pkb": "1:28:-4.82",
        "smiles": "C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cardiolipin (1,3-palmitoyl, 2,4-cis-9,10-methylene hexadecanoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (1,3-palmitoyl, 2,4-cis-9,10-methylene hexadecanoyl)",
            "MetaCyc: CPD-18375"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -661.58,
        "deltagerr": 6.38,
        "formula": "C75H140O17P2",
        "id": "cpd32635",
        "inchikey": "JXLAWMNOGOIEDA-MCVMKDRLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1375.868,
        "name": "cardiolipin (1,3-palmitoyl, 2,4-cis-9,10-methylene hexadecanoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:76:13.68;1:82:1.59;1:84:2.19",
        "pkb": "1:76:-3.41;1:77:-6.87;1:78:-7.22;1:79:-6.44;1:80:-7.65",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omnamide A",
        "abstract_compound": null,
        "aliases": [
            "Name: omnamide A",
            "MetaCyc: CPD-21478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -258.3,
        "deltagerr": 5.65,
        "formula": "C39H63N5O12",
        "id": "cpd32636",
        "inchikey": "YWUNVHXKGMPHDM-BQPYLMESSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.945,
        "name": "omnamide A",
        "notes": [
            "GC"
        ],
        "pka": "1:32:19.60;1:43:15.80;1:44:11.87;1:47:11.08;1:50:3.64",
        "pkb": "1:41:12.44;1:42:-0.77;1:47:-4.42",
        "smiles": "C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])O[C@@H]23)O[C@H](C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sarprenoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: sarprenoxanthin",
            "MetaCyc: CPD-20669"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 246.14,
        "deltagerr": 6.35,
        "formula": "C50H72O2",
        "id": "cpd32637",
        "inchikey": "JVHYGAZEPSWHHN-DXAMSVBWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.118,
        "name": "sarprenoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:51:16.95;1:52:16.34",
        "pkb": "1:51:-2.08;1:52:-2.08",
        "smiles": "C=C1CCC(C/C=C(\\C)CO)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCC(C/C=C(\\C)CO)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate; 1,1,4,7,7-diethylenetriaminepentaacetic acid; 2,2',2'',2''',2''''-(1,2-ethanediylnitrilo)pentaacetate; DTPA; N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine; diethylenetriaminepentaacetate; pentetate; pentetic acid; tetrahydrogen diethylenetriaminepentaacetate",
            "MetaCyc: CPD-18916"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -336.62,
        "deltagerr": 2.74,
        "formula": "C14H19N3O10",
        "id": "cpd32638",
        "inchikey": "QPCDCPDFJACHGM-UHFFFAOYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.326,
        "name": "(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:3.85;1:21:2.22;1:23:2.96;1:24:-0.98;1:26:3.27",
        "pkb": "1:15:8.80;1:16:1.92;1:17:5.97",
        "smiles": "O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "avenacin B-1",
        "abstract_compound": null,
        "aliases": [
            "Name: avenacin B-1",
            "MetaCyc: CPD-16597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H83NO20",
        "id": "cpd32639",
        "inchikey": "YYSBRPJSMBHDDU-GDMCUCSUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1078.255,
        "name": "avenacin B-1",
        "notes": [
            "GC"
        ],
        "pka": "1:56:19.58;1:61:15.04;1:62:14.47;1:63:12.79;1:64:13.59;1:65:13.17;1:66:12.36;1:67:11.87",
        "pkb": "1:56:2.13;1:61:-3.65;1:62:-3.65;1:63:-3.69;1:64:-3.68;1:65:-3.68;1:66:-3.95;1:67:-3.95",
        "smiles": "CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monate A",
        "abstract_compound": null,
        "aliases": [
            "Name: monate A; monic acid A",
            "MetaCyc: CPD-21453"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -204.78,
        "deltagerr": 2.84,
        "formula": "C17H27O7",
        "id": "cpd32640",
        "inchikey": "IUBMRJVNZLQSHU-YBDOKYOQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.396,
        "name": "monate A",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.32;1:20:4.24;1:21:14.60;1:22:13.10",
        "pkb": "1:18:-2.71;1:21:-3.32;1:22:-3.58;1:23:-3.89;1:24:-4.49",
        "smiles": "C/C(=C\\C(=O)[O-])C[C@@H]1OC[C@H](CC2OC2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(L-tryptophanyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (L-tryptophanyl)adenylate; L-tryptophanyl-AMP; L-tryptophanyl-adenylate",
            "MetaCyc: CPD-21003"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.35,
        "deltagerr": 3.6,
        "formula": "C21H24N7O8P",
        "id": "cpd32641",
        "inchikey": "IFQVDHDRFCKAAW-SQIXAUHQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 533.436,
        "name": "(L-tryptophanyl)adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:24:16.15;1:29:13.98;1:30:12.46;1:33:0.77",
        "pkb": "1:22:6.92;1:25:3.94;1:26:-7.46;1:27:-1.06;1:29:-3.67;1:30:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melledonal C",
        "abstract_compound": null,
        "aliases": [
            "Name: melledonal C",
            "MetaCyc: CPD-20194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -249.65,
        "deltagerr": 9.37,
        "formula": "C24H29ClO8",
        "id": "cpd32642",
        "inchikey": "RCBZBPPFXBBNCD-IQEKTTGQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.941,
        "name": "melledonal C",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.33;1:28:14.64;1:30:13.88;1:31:12.74",
        "pkb": "1:26:-6.70;1:27:-4.35;1:28:-3.07;1:29:-7.39;1:30:-3.25;1:31:-3.77;1:32:-4.90",
        "smiles": "COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C90 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C90 dolichol; dolichol-18",
            "MetaCyc: CPD-17838"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1853.46,
        "deltagerr": 10.13,
        "formula": "C90H148O",
        "id": "cpd32643",
        "inchikey": "WKJSZJBJNUWXFX-DNHVWNSXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1246.159,
        "name": "C90 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:91:17.11",
        "pkb": "1:91:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-acetoxy-2,5-dimethyl-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-acetoxy-2,5-dimethyl-3(2H)-furanone; ADMF",
            "MetaCyc: CPD-20126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.09,
        "deltagerr": 1.55,
        "formula": "C8H12O3",
        "id": "cpd32644",
        "inchikey": "AILFSZXBRNLVHY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 156.181,
        "name": "4-acetoxy-2,5-dimethyl-3(2H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.09",
        "pkb": "1:9:-9.32;1:10:-6.25;1:11:-4.66",
        "smiles": "CCOC1=C(C)OC(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-benzimidazol-5-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-benzimidazol-5-ol",
            "MetaCyc: CPD-18497"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.64,
        "deltagerr": 1.61,
        "formula": "C7H6N2O",
        "id": "cpd32645",
        "inchikey": "KRKSOBREFNTJJY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.137,
        "name": "1H-benzimidazol-5-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.44;1:10:9.13",
        "pkb": "1:9:6.28;1:10:-5.55",
        "smiles": "Oc1ccc2[nH]cnc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-N-(2-ethyl,6-methylphenyl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-N-(2-ethyl,6-methylphenyl)acetamide",
            "MetaCyc: CPD-18960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.33,
        "deltagerr": 1.1,
        "formula": "C11H14ClNO",
        "id": "cpd32646",
        "inchikey": "SMINYPCTNJDYGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.691,
        "name": "2-chloro-N-(2-ethyl,6-methylphenyl)acetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.69",
        "pkb": "1:14:-6.91",
        "smiles": "CCc1cccc(C)c1NC(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-5-phenyl-1-pentanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-5-phenyl-1-pentanol; Mefrosol; Phenoxanol",
            "MetaCyc: CPD-21086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.99,
        "deltagerr": 0.88,
        "formula": "C12H18O",
        "id": "cpd32647",
        "inchikey": "OXYRENDGHPGWKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.274,
        "name": "3-methyl-5-phenyl-1-pentanol",
        "notes": [
            "GC"
        ],
        "pka": "1:13:17.11",
        "pkb": "1:13:-1.88",
        "smiles": "CC(CCO)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-nandinine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-nandinine",
            "MetaCyc: CPD-16783"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.28,
        "deltagerr": 5.19,
        "formula": "C19H19NO4",
        "id": "cpd32648",
        "inchikey": "PQECCKIOFCWGRJ-HNNXBMFYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.363,
        "name": "(S)-nandinine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.23",
        "pkb": "1:20:6.24;1:21:-5.67;1:22:-5.04;1:23:-6.22;1:24:-5.56",
        "smiles": "COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,3',5'-trimethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,3',5'-trimethylmyricetin; myricetin 7,3',5'-trimethyl ether",
            "MetaCyc: CPD-14940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.31,
        "deltagerr": 2.98,
        "formula": "C18H16O8",
        "id": "cpd32649",
        "inchikey": "JWXGGDYYTFLUNW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.32,
        "name": "7,3',5'-trimethylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.12;1:20:8.40;1:22:10.18",
        "pkb": "1:19:-6.45;1:20:-5.87;1:21:-8.90;1:22:-3.96;1:23:-4.83;1:24:-4.38;1:25:-5.23;1:26:-5.74",
        "smiles": "COc1cc(O)c2c(=O)c(O)c(-c3cc(OC)c(O)c(OC)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(2-iminoethyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(2-iminoethyl)phenol",
            "MetaCyc: CPD-16179"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -16.06,
        "deltagerr": 1.6,
        "formula": "C8H10NO",
        "id": "cpd32650",
        "inchikey": "OMVOFIWLPQPOCU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.173,
        "name": "4-(2-iminoethyl)phenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:8.72",
        "pkb": "1:9:11.13;1:10:-5.96",
        "smiles": "[NH2+]=CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-demethyl-7-chlorotetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-demethyl-7-chlorotetracycline; 6-demethyl-chlortetracycline",
            "MetaCyc: CPD-19279"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -193.07,
        "deltagerr": 4.75,
        "formula": "C21H20ClN2O8",
        "id": "cpd32651",
        "inchikey": "FMTDIUIBLCQGJB-MFQDNQKASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.851,
        "name": "6-demethyl-7-chlorotetracycline",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.79;1:25:8.41;1:26:14.06;1:28:2.94;1:29:6.99;1:32:12.07",
        "pkb": "1:24:9.04;1:25:-6.62;1:26:-3.38;1:28:-6.61;1:29:-6.21;1:31:-1.71;1:32:-4.32",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4C(O)[C@H]3C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13S,14R)-1,13-dihydroxy-N-methylcanadine",
        "abstract_compound": null,
        "aliases": [
            "Name: (13S,14R)-1,13-dihydroxy-N-methylcanadine",
            "MetaCyc: CPD-21505"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24NO6",
        "id": "cpd32652",
        "inchikey": "NEHFHOHLVOGDCL-HVHHGIHYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.424,
        "name": "(13S,14R)-1,13-dihydroxy-N-methylcanadine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.58;1:23:12.32;1:24:9.12",
        "pkb": "1:23:-4.01;1:24:-5.05;1:25:-4.39;1:26:-4.87;1:27:-5.30;1:28:-5.83",
        "smiles": "COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2O)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin W3",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin W3",
            "MetaCyc: CPD-21459"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -259.41,
        "deltagerr": 1.66,
        "formula": "C22H37O8",
        "id": "cpd32653",
        "inchikey": "QZECZQJASGLMLW-UJFPPHLZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.529,
        "name": "mupirocin W3",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.44;1:24:14.79;1:26:4.05;1:28:13.15",
        "pkb": "1:23:-2.68;1:24:-3.21;1:27:-6.80;1:28:-3.58;1:30:-4.19",
        "smiles": "C/C(=C\\C(=O)OCCCCC(=O)[O-])C[C@H](O)[C@H](O)[C@@H]1O[C@@H](C[C@@H](C)[C@H](C)O)C[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7'-O-demethylcephaeline",
        "abstract_compound": null,
        "aliases": [
            "Name: 7'-O-demethylcephaeline",
            "MetaCyc: CPD-14818"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -7.73,
        "deltagerr": 3.66,
        "formula": "C27H38N2O4",
        "id": "cpd32654",
        "inchikey": "HGQNZTBYUKKJLH-IKPGRFEGSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.608,
        "name": "7'-O-demethylcephaeline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:9.62;1:31:12.83",
        "pkb": "1:28:8.91;1:29:8.36;1:30:-6.29;1:31:-6.27;1:32:-5.07;1:33:-5.78",
        "smiles": "CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7,3',5'-tetramethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,3',5'-tetramethylmyricetin; myricetin 3,7,3',5'-tetramethyl ether",
            "MetaCyc: CPD-14944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.66,
        "deltagerr": 3.17,
        "formula": "C19H18O8",
        "id": "cpd32655",
        "inchikey": "PXABCNYYUFHVMN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.346,
        "name": "3,7,3',5'-tetramethylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.13;1:21:8.48",
        "pkb": "1:20:-6.45;1:21:-5.87;1:22:-9.89;1:23:-4.29;1:24:-4.72;1:25:-5.08;1:26:-5.50;1:27:-6.72",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3cc(OC)c(O)c(OC)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-(-)-2,5-dimethyl-4-hydroxy-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-(-)-2,5-dimethyl-4-hydroxy-3(2H)-furanone; (2S)-(-)-4-hydroxy-2,5-dimethyl-3(2H)-furanone; (2S)-(-)-4-hydroxy-2,5-dimethylfuran-3-one; (2S)-(-)-HDMF; (2S)-(-)-furaneol",
            "MetaCyc: CPD-20130"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -88.81,
        "deltagerr": 1.26,
        "formula": "C6H8O3",
        "id": "cpd32656",
        "inchikey": "INAXVXBDKKUCGI-VKHMYHEASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.127,
        "name": "(2S)-(-)-2,5-dimethyl-4-hydroxy-3(2H)-furanone",
        "notes": [
            "GC"
        ],
        "pka": "1:3:10.43;1:8:7.68",
        "pkb": "1:7:-8.32;1:8:-4.33;1:9:-4.93",
        "smiles": "CC1=C(O)C(=O)[C@H](C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3-O-rhamnosyl(1->2)glucoside-7-O-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 3-O-rhamnosyl(1->2)glucoside-7-O-rhamnoside; kaempferol 3-O-sophoroside-7-O-rhamnoside",
            "MetaCyc: CPD-15023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -585.51,
        "deltagerr": 5.67,
        "formula": "C33H40O20",
        "id": "cpd32657",
        "inchikey": "VRYWDBDPXMHHGE-SJVZFZPHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.667,
        "name": "kaempferol 3-O-rhamnosyl(1->2)glucoside-7-O-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:8.56;1:37:7.08;1:40:14.48;1:42:14.00;1:43:13.56;1:44:12.88;1:45:11.90;1:46:12.40",
        "pkb": "1:36:-6.41;1:37:-6.45;1:40:-3.65;1:42:-3.68;1:43:-3.68;1:44:-3.69;1:45:-3.95;1:46:-3.95",
        "smiles": "C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylphenyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylphenyl sulfate; p-cresol sulfate",
            "MetaCyc: CPD-16819"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.03,
        "deltagerr": 1.1,
        "formula": "C7H7O4S",
        "id": "cpd32658",
        "inchikey": "WGNAKZGUSRVWRH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.19,
        "name": "4-methylphenyl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:-2.04",
        "pkb": "",
        "smiles": "Cc1ccc(OS(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,4-tribromo-1-methyl-5-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,4-tribromo-1-methyl-5-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrrole",
            "MetaCyc: CPD-20558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H6Br6N2",
        "id": "cpd32659",
        "inchikey": "BUKWTHPBLJVYMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 633.595,
        "name": "2,3,4-tribromo-1-methyl-5-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrrole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cn1c(Br)c(Br)c(Br)c1-c1c(Br)c(Br)c(Br)n1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apo-12-lycopenal",
        "abstract_compound": null,
        "aliases": [
            "Name: apo-12-lycopenal",
            "MetaCyc: CPD-21159"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.15,
        "deltagerr": 1.97,
        "formula": "C15H22O",
        "id": "cpd32660",
        "inchikey": "XXDVGEYVTWJVBB-KYPPLYASSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.338,
        "name": "apo-12-lycopenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-4.06",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,8-dihydroxy-trans-neoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,8-dihydroxy-trans-neoxanthin",
            "MetaCyc: CPD-20697"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H58O6",
        "id": "cpd32661",
        "inchikey": "VUJDOYVYDZTBFH-XFULSKPLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.895,
        "name": "8,8-dihydroxy-trans-neoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:41:15.51;1:42:14.94;1:43:14.07;1:44:11.33;1:45:13.18",
        "pkb": "1:41:-2.74;1:42:-2.74;1:43:-3.20;1:44:-4.27;1:45:-4.27;1:46:-4.25",
        "smiles": "C/C(C=C=C1C(C)(C)CC(O)CC1(C)O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(O)(O)CC12OC1(C)CC(O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ti3+",
        "abstract_compound": null,
        "aliases": [
            "Name: Ti3+",
            "MetaCyc: CPD-19583"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Ti",
        "id": "cpd32662",
        "inchikey": "CMWCOKOTCLFJOP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 47.867,
        "name": "Ti3+",
        "notes": [
            "GC"
        ],
        "pka": "1:1:3.09",
        "pkb": "",
        "smiles": "[Ti+3]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2E-phytenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2E-phytenal; 3,7,11,15-tetramethyl-2E-hexadecenal; phytenal",
            "MetaCyc: CPD-14926"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 386.39,
        "deltagerr": 1.68,
        "formula": "C20H38O",
        "id": "cpd32663",
        "inchikey": "RAFZYSUICBQABU-PYDDKJGSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.52,
        "name": "2E-phytenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:-4.03",
        "smiles": "C/C(=C\\C=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lampranthin II",
        "abstract_compound": null,
        "aliases": [
            "Name: lampranthin II",
            "MetaCyc: CPD-15297"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -398.84,
        "deltagerr": 4.13,
        "formula": "C34H33N2O16",
        "id": "cpd32664",
        "inchikey": "BRMDRKOAVZEJCS-MPVBTJHQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 725.638,
        "name": "lampranthin II",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.81;1:37:9.88;1:38:8.44;1:41:13.90;1:42:12.27;1:44:4.81;1:46:3.43;1:48:2.40",
        "pkb": "1:37:-5.09;1:38:-5.27;1:41:-3.68;1:42:-3.95",
        "smiles": "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)/[N+](=C\\C=C3\\C=C(C(=O)[O-])[NH2+]C(C(=O)[O-])C3)[C@@H](C(=O)[O-])C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(ribosyl)-5-aminoimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(ribosyl)-5-aminoimidazole; 5-amino-1-(D-ribosyl)imidazole; 5-amino-1-(beta-D-ribosyl)imidazole; 5-aminoimidazole riboside; AIRs; ribosyl-5-aminoimidazole; ribosylaminoimidazole",
            "MetaCyc: CPD-21378"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -84.94,
        "deltagerr": 1.97,
        "formula": "C8H14N3O4",
        "id": "cpd32665",
        "inchikey": "NKYAAYKKNSYIIW-XVFCMESISA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.216,
        "name": "1-(ribosyl)-5-aminoimidazole",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.78;1:13:13.89;1:14:12.45",
        "pkb": "1:9:-3.30;1:10:7.91;1:12:-2.98;1:13:-3.67;1:14:-3.85;1:15:-5.35",
        "smiles": "Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside C-Mc1",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside C-Mc1",
            "MetaCyc: CPD-15462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -513.54,
        "deltagerr": 10.8,
        "formula": "C47H80O17",
        "id": "cpd32666",
        "inchikey": "MYBAONSAUGZRAX-FWNGCMMMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 917.139,
        "name": "ginsenoside C-Mc1",
        "notes": [
            "GC"
        ],
        "pka": "1:51:13.42;1:52:13.94;1:53:13.01;1:54:15.07;1:55:14.54;1:56:11.76;1:57:12.58;1:58:12.20",
        "pkb": "1:51:-3.65;1:52:-3.68;1:53:-3.65;1:54:-3.68;1:55:-3.68;1:56:-3.95;1:57:-3.95;1:58:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17942-08-4",
        "abstract_compound": null,
        "aliases": [
            "Name: 17942-08-4; 2-deoxy-20-hydroxyecdysone; A,14,20,22(R),25-pentahydroxy-5; A,7-cholesten-6-one; A-cholest-7-en-6-one; Ambap17942-08-4; CHEMBL2087143; ZINC08877382",
            "MetaCyc: CPD-15638"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.21,
        "deltagerr": 9.51,
        "formula": "C27H44O6",
        "id": "cpd32667",
        "inchikey": "JNTQSSGVHLUIBL-BDIFCNIJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.641,
        "name": "17942-08-4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:18.25;1:28:15.23;1:30:14.75;1:31:15.72;1:32:13.95;1:33:13.37",
        "pkb": "1:28:-2.70;1:29:-6.03;1:30:-3.24;1:31:-2.63;1:32:-3.31;1:33:-3.33",
        "smiles": "CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urs-12-ene-3,28-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: urs-12-ene-3,28-diol; urs-12-ene-3beta,28-diol; uvaol",
            "MetaCyc: CPD-14494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.22,
        "deltagerr": 12.63,
        "formula": "C30H50O2",
        "id": "cpd32668",
        "inchikey": "XUARCIYIVXVTAE-ZAPOICBTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "urs-12-ene-3,28-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:18.95;1:32:19.49",
        "pkb": "1:31:-1.27;1:32:-0.64",
        "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-11-hydroxyjasmonate",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-11-hydroxyjasmonate",
            "MetaCyc: CPD-18983"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 42.03,
        "deltagerr": 1.72,
        "formula": "C12H17O4",
        "id": "cpd32669",
        "inchikey": "KLPBEXRQJBKPDM-XBGYHOINSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.264,
        "name": "trans-11-hydroxyjasmonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:16.93;1:16:4.54",
        "pkb": "1:13:-1.96;1:14:-7.42",
        "smiles": "CC(O)/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(5-oxoisoxazolin-4-yl)-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(5-oxoisoxazolin-4-yl)-L-alanine; TAN-950A; beta-(isoxazolin-5-on-4-yl)-L-alanine",
            "MetaCyc: CPD-16452"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.86,
        "deltagerr": 1.12,
        "formula": "C6H8N2O4",
        "id": "cpd32670",
        "inchikey": "LVNJBTYSYFSYFG-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.14,
        "name": "3-(5-oxoisoxazolin-4-yl)-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.32;1:10:1.77",
        "pkb": "1:7:9.18;1:11:-7.39",
        "smiles": "[NH3+][C@@H](Cc1c[nH]oc1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-cis, 7-trans-3-oxo-tetradecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-cis, 7-trans-3-oxo-tetradecadienoyl-CoA; 5Z, 7E-3-oxo-tetradecadienoyl-CoA",
            "MetaCyc: CPD-15687"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -239.48,
        "deltagerr": 2.58,
        "formula": "C35H52N7O18P3S",
        "id": "cpd32671",
        "inchikey": "NJXBFCFHVUIEMZ-QTJPLKLFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 983.813,
        "name": "5-cis, 7-trans-3-oxo-tetradecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:10.97;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06",
        "smiles": "CCCCCC/C=C/C=C\\CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxycytosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxycytosine",
            "MetaCyc: CPD-18016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.55,
        "deltagerr": 1.68,
        "formula": "C4H5N3O2",
        "id": "cpd32672",
        "inchikey": "NLLCDONDZDHLCI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.102,
        "name": "5-hydroxycytosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:9.43;1:8:12.06",
        "pkb": "1:7:3.04;1:8:-4.77",
        "smiles": "Nc1nc(=O)[nH]cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-stearoyl-2-palmitoyl-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-stearoyl-2-palmitoyl-sn-glycerol 3-phosphate",
            "MetaCyc: CPD-17273"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 355.9,
        "deltagerr": 2.96,
        "formula": "C37H71O8P",
        "id": "cpd32673",
        "inchikey": "USQMHZSVXZAKAI-PGUFJCEWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 674.937,
        "name": "1-stearoyl-2-palmitoyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:1.32;1:42:6.34",
        "pkb": "1:38:-6.74;1:39:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-acetyloctanal",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-acetyloctanal",
            "MetaCyc: CPD-16994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 126.04,
        "deltagerr": 0.71,
        "formula": "C10H18O2",
        "id": "cpd32674",
        "inchikey": "BMGJNRYEOPZWHH-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.251,
        "name": "(S)-3-acetyloctanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.43;1:7:16.50",
        "pkb": "1:11:-6.81;1:12:-7.55",
        "smiles": "CCCCC[C@@H](CC=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "polymyxin B5",
        "abstract_compound": null,
        "aliases": [
            "Name: polymyxin B5",
            "MetaCyc: CPD-20061"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -355.04,
        "deltagerr": 7.74,
        "formula": "C56H103N16O13",
        "id": "cpd32675",
        "inchikey": "RGUCBEFVOXUBFX-KKUCYLEMSA-S",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1208.529,
        "name": "polymyxin B5",
        "notes": [
            "GC"
        ],
        "pka": "1:67:12.52;1:71:11.59;1:72:12.06",
        "pkb": "1:57:9.24;1:58:8.84;1:59:9.54;1:60:10.23;1:61:9.84",
        "smiles": "CCCCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "AM-112",
        "abstract_compound": null,
        "aliases": [
            "Name: AM-112",
            "MetaCyc: CPD0-2598"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32676",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "AM-112",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7Z,10Z)-hexadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z,10Z)-hexadecadienoate; (7Z,10Z)-hexadecadienoic acid",
            "MetaCyc: CPD-17290"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 238.18,
        "deltagerr": 1.28,
        "formula": "C16H27O2",
        "id": "cpd32677",
        "inchikey": "WPJGPAAPSBVXNU-HZJYTTRNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.388,
        "name": "(7Z,10Z)-hexadecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.96",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-(9Z)-hexadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-(9Z)-hexadecenoyl-CoA; 3-oxo-16:1-delta9-CoA; 3-oxo-9-cis-hexadecenoyl-CoA",
            "MetaCyc: CPD-19158"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -196.17,
        "deltagerr": 2.55,
        "formula": "C37H58N7O18P3S",
        "id": "cpd32678",
        "inchikey": "JDNARGYWMLYADA-MDMKAECGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.883,
        "name": "3-oxo-(9Z)-hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.12;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06",
        "smiles": "CCCCCC/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxyindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxyindole",
            "MetaCyc: CPD-16174"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 68.53,
        "deltagerr": 1.19,
        "formula": "C8H7NO",
        "id": "cpd32679",
        "inchikey": "LMIQERWZRIFWNZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.149,
        "name": "5-hydroxyindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:17.62;1:10:9.57",
        "pkb": "1:10:-5.51",
        "smiles": "Oc1ccc2[nH]ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-mercaptovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-mercaptovalerate; 5-mercaptovaleric acid",
            "MetaCyc: CPD-16590"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.52,
        "deltagerr": 0.88,
        "formula": "C5H9O2S",
        "id": "cpd32680",
        "inchikey": "GCIZMJUHGHGRNW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.185,
        "name": "5-mercaptovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:4.82;1:8:10.20",
        "pkb": "",
        "smiles": "O=C([O-])CCCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-1,4-D-mannopyranosyl-beta-1,4-N-acetyl-D-glucosaminyl-beta-1,4-N-acetyl-D-glucosaminylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-1,4-D-mannopyranosyl-beta-1,4-N-acetyl-D-glucosaminyl-beta-1,4-N-acetyl-D-glucosaminylamine",
            "MetaCyc: CPD-20274"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -488.69,
        "deltagerr": 4.62,
        "formula": "C22H40N3O15",
        "id": "cpd32681",
        "inchikey": "NRYXKWMNFCMXOU-NOOLRNBNSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.569,
        "name": "beta-1,4-D-mannopyranosyl-beta-1,4-N-acetyl-D-glucosaminyl-beta-1,4-N-acetyl-D-glucosaminylamine",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.61;1:25:11.82;1:31:13.36;1:32:14.77;1:33:13.79;1:34:13.00;1:35:12.25",
        "pkb": "1:23:7.26;1:31:-3.65;1:32:-3.51;1:33:-3.52;1:34:-3.68;1:35:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([NH3+])[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4E)-3-hydroxyhex-4-en-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4E)-3-hydroxyhex-4-en-2-one",
            "MetaCyc: CPD-16988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.31,
        "deltagerr": 0.51,
        "formula": "C6H10O2",
        "id": "cpd32682",
        "inchikey": "SNHRCGORDKLMQV-FCJGRKLLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.144,
        "name": "(3R,4E)-3-hydroxyhex-4-en-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.44;1:8:13.06",
        "pkb": "1:7:-7.96;1:8:-3.65",
        "smiles": "C/C=C/[C@@H](O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,6R,2'R,6'R)-decaprenoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,6R,2'R,6'R)-decaprenoxanthin; decaprenoxanthin",
            "MetaCyc: CPD-19254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 915.78,
        "deltagerr": 6.27,
        "formula": "C50H72O2",
        "id": "cpd32683",
        "inchikey": "FMUTWECJHLYSSS-DXAMSVBWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.118,
        "name": "(2R,6R,2'R,6'R)-decaprenoxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:16.34;1:52:16.95",
        "pkb": "1:51:-2.08;1:52:-2.08",
        "smiles": "CC1=CCC(C/C=C(\\C)CO)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCC(C/C=C(\\C)CO)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-C-carboxy-5-deoxy-L-xylofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-C-carboxy-5-deoxy-L-xylofuranose; L-aceric acid",
            "MetaCyc: CPD-20946"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -226.16,
        "deltagerr": 1.26,
        "formula": "C6H9O6",
        "id": "cpd32684",
        "inchikey": "PAIOZXJXGSOKFN-QTWVYPCYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.133,
        "name": "3-C-carboxy-5-deoxy-L-xylofuranose",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.91;1:8:11.22;1:10:3.25;1:11:12.16",
        "pkb": "1:7:-4.12;1:8:-4.41;1:11:-4.78;1:12:-4.38",
        "smiles": "C[C@@H]1OC(O)[C@@H](O)[C@@]1(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-1 (C26)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-1 (C26); IPC-A (C26); Ins-1-P-Cer(d18:0/26:0); inositol phosphoceramide A (C26); inositol phosphorylceramide A (C26); inositol-P-ceramide A (18:0/26:0); inositol-P-ceramide A (C26)",
            "MetaCyc: CPD-16375"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -420.12,
        "deltagerr": 3.84,
        "formula": "C50H99NO11P",
        "id": "cpd32685",
        "inchikey": "ORSGBBKDFSRJSQ-PCIXLOPBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.306,
        "name": "IPC-1 (C26)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:51:13.44;1:52:15.48;1:54:13.90;1:55:14.38;1:56:14.83;1:57:12.33;1:58:12.92;1:60:1.84",
        "pkb": "1:52:-3.01;1:54:-3.65;1:55:-3.65;1:56:-3.65;1:57:-3.67;1:58:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z,9Z,12Z,15Z)-3-hydroxy-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]octadeca-6,9,12,15-tetraenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z,9Z,12Z,15Z)-3-hydroxy-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]octadeca-6,9,12,15-tetraenoate",
            "MetaCyc: CPD-19856"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 100.88,
        "deltagerr": 4.01,
        "formula": "C32H47O3",
        "id": "cpd32686",
        "inchikey": "VRTOSMGCYQNQPI-FETXGDSMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.721,
        "name": "(6Z,9Z,12Z,15Z)-3-hydroxy-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]octadeca-6,9,12,15-tetraenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:33:14.95;1:35:4.73",
        "pkb": "1:33:-2.94",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@H](O)[C@@H](C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydoxytryptamine 4-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydoxytryptamine 4-phosphate; norbaeocystin",
            "MetaCyc: CPD-20577"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -197.34,
        "deltagerr": 1.57,
        "formula": "C10H12N2O4P",
        "id": "cpd32687",
        "inchikey": "IKQGYCWFBVEAKF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.19,
        "name": "4-hydoxytryptamine 4-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:17.31;1:13:1.76;1:15:6.72",
        "pkb": "1:11:9.71",
        "smiles": "[NH3+]CCc1c[nH]c2cccc(OP(=O)([O-])[O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(hydroxymethyl)bacillithiol",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(hydroxymethyl)bacillithiol",
            "MetaCyc: CPD-20111"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -380.84,
        "deltagerr": 1.92,
        "formula": "C14H23N2O11S",
        "id": "cpd32688",
        "inchikey": "IFTMXGMCCGLTEN-PDOSMWEUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.402,
        "name": "S-(hydroxymethyl)bacillithiol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.92;1:17:14.87;1:20:4.77;1:21:12.95;1:22:14.19;1:24:3.11",
        "pkb": "1:15:7.73;1:17:-2.98;1:21:-3.63;1:22:-3.52",
        "smiles": "[NH3+][C@@H](CSCO)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(Aminomethyl)cyclohexaneacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(Aminomethyl)cyclohexaneacetate; gabapentin",
            "MetaCyc: CPD-16562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 93.15,
        "deltagerr": 1.89,
        "formula": "C9H17NO2",
        "id": "cpd32689",
        "inchikey": "UGJMXCAKCUNAIE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.239,
        "name": "1-(Aminomethyl)cyclohexaneacetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.63",
        "pkb": "1:10:9.91",
        "smiles": "[NH3+]CC1(CC(=O)[O-])CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-({[(2R,3R)-3-carbamoyloxiran-2-yl]carbonyl}amino)-L-alanyl-L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-({[(2R,3R)-3-carbamoyloxiran-2-yl]carbonyl}amino)-L-alanyl-L-valine; dapdiamide E",
            "MetaCyc: CPD-17543"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -197.37,
        "deltagerr": 2.51,
        "formula": "C12H20N4O6",
        "id": "cpd32690",
        "inchikey": "BQMJFERCSPVSGR-LHZZQDSXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.313,
        "name": "3-({[(2R,3R)-3-carbamoyloxiran-2-yl]carbonyl}amino)-L-alanyl-L-valine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.39;1:14:18.42;1:15:11.90;1:16:13.21;1:20:3.45",
        "pkb": "1:13:8.09",
        "smiles": "CC(C)[C@H](NC(=O)[C@H](C[NH3+])NC(=O)C1OC1C(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-glucoside-7-O-(6-O-(4-O-(glucosyl)-oxybenzoyl)-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-glucoside-7-O-(6-O-(4-O-(glucosyl)-oxybenzoyl)-glucoside)",
            "MetaCyc: CPD-16603"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H44O23",
        "id": "cpd32691",
        "inchikey": "LDIXBGSLVBJRGV-WCEUWYDISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.774,
        "name": "cyanidin 3-O-glucoside-7-O-(6-O-(4-O-(glucosyl)-oxybenzoyl)-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:7.99;1:44:6.52;1:45:11.41;1:50:14.21;1:51:13.64;1:52:11.95;1:53:12.77;1:54:12.34",
        "pkb": "1:43:-6.39;1:44:-6.03;1:45:-6.34;1:50:-3.68;1:51:-3.68;1:52:-3.95;1:53:-3.95;1:54:-3.95",
        "smiles": "O=C(OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)[o+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Thiotimoline",
        "abstract_compound": null,
        "aliases": [
            "Name: Thiotimoline; thiotimoline",
            "MetaCyc: CPD-17071"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32692",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Thiotimoline",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diphenyl ether 2,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: diphenyl ether 2,3-diol",
            "MetaCyc: CPD-18741"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 16.88,
        "deltagerr": 1.6,
        "formula": "C12H10O3",
        "id": "cpd32693",
        "inchikey": "HLRZKIOOLGZAFC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.209,
        "name": "diphenyl ether 2,3-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:12.18;1:14:8.61",
        "pkb": "1:13:-6.35;1:14:-6.64;1:15:-3.74",
        "smiles": "Oc1cccc(Oc2ccccc2)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glucuronosyl-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glucuronosyl-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoate",
            "MetaCyc: CPD-21317"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -304.02,
        "deltagerr": 2.45,
        "formula": "C22H23O10",
        "id": "cpd32694",
        "inchikey": "QKPANEQTJKPSMD-MFSPACQBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.418,
        "name": "D-glucuronosyl-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.80;1:25:14.76;1:26:13.27;1:27:12.21;1:28:3.45",
        "pkb": "1:23:-7.69;1:25:-3.69;1:26:-3.73;1:27:-3.96;1:30:-7.04;1:31:-4.45",
        "smiles": "CC1=C(CCC(C)C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxocholan-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxocholan-24-oyl-CoA",
            "MetaCyc: CPD-18823"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -778.83,
        "deltagerr": 8.05,
        "formula": "C45H68N7O18P3S",
        "id": "cpd32695",
        "inchikey": "URZYEVFFDFMJGU-BEVXJUHISA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1120.05,
        "name": "3-oxocholan-24-oyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(2'-methylsulfanyl)hexyl]maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(2'-methylsulfanyl)hexyl]maleate; 2-[(2'-methylthio)hexyl]maleate",
            "MetaCyc: CPD-19480"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 30.48,
        "deltagerr": 1.22,
        "formula": "C11H16O4S",
        "id": "cpd32696",
        "inchikey": "BDWTWLBLUBGINP-HJWRWDBZSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.305,
        "name": "2-[(2'-methylsulfanyl)hexyl]maleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:5.96;1:14:2.67",
        "pkb": "",
        "smiles": "CSCCCCCC/C(=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "II-dihydromenaquinol-9",
        "abstract_compound": null,
        "aliases": [
            "Name: II-dihydromenaquinol-9; dihydromenaquinol-9",
            "MetaCyc: CPD-18075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 987.77,
        "deltagerr": 5.42,
        "formula": "C56H84O2",
        "id": "cpd32697",
        "inchikey": "JPJNJGUVBIIAPD-ISIUCFNPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 789.278,
        "name": "II-dihydromenaquinol-9",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:11.30;1:58:9.38",
        "pkb": "1:57:-6.00;1:58:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-1-(glutathion-S-yl)-N-hydroxy-2-(4-hydroxyphenyl)ethan-1-imine",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-1-(glutathion-S-yl)-N-hydroxy-2-(4-hydroxyphenyl)ethan-1-imine",
            "MetaCyc: CPD-20051"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -227.4,
        "deltagerr": 3.68,
        "formula": "C18H23N4O8S",
        "id": "cpd32698",
        "inchikey": "ASVZVVIRLJACCB-XUJJJAFJSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 455.462,
        "name": "(E)-1-(glutathion-S-yl)-N-hydroxy-2-(4-hydroxyphenyl)ethan-1-imine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.84;1:21:12.62;1:23:9.83;1:26:3.50;1:29:1.84;1:30:8.82",
        "pkb": "1:19:9.32;1:22:0.89;1:23:-5.96",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(Cc1ccc(O)cc1)=N\\O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,10,19,22,23,24-hexahydro-2,7,12,18-tetramethyl-1,19-dioxo-3,8-divinylbiline-13,17-dipropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,10,19,22,23,24-hexahydro-2,7,12,18-tetramethyl-1,19-dioxo-3,8-divinylbiline-13,17-dipropanoate; bilirubin-IX delta; delta-bilirubin",
            "MetaCyc: CPD-20038"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -3.16,
        "deltagerr": 7.16,
        "formula": "C33H34N4O6",
        "id": "cpd32699",
        "inchikey": "PYLPHVPVRWKPAL-PSGQPRMVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.655,
        "name": "1,10,19,22,23,24-hexahydro-2,7,12,18-tetramethyl-1,19-dioxo-3,8-divinylbiline-13,17-dipropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:34:18.37;1:35:17.54;1:36:10.90;1:37:11.58;1:39:4.52;1:41:3.91",
        "pkb": "1:42:-3.31;1:43:-2.70",
        "smiles": "C=CC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)c(C=C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol",
            "MetaCyc: CPD-20927"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -54.43,
        "deltagerr": 1.62,
        "formula": "C14H24NO3",
        "id": "cpd32700",
        "inchikey": "LGEIPBYULZCRGR-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.348,
        "name": "2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.71;1:17:15.40",
        "pkb": "1:15:8.33;1:16:-2.79;1:17:-2.79;1:18:-5.26",
        "smiles": "COc1ccc(C[NH+](C)CC(C)(CO)CO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrobotrydial",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrobotrydial",
            "MetaCyc: CPD-20915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H28O5",
        "id": "cpd32701",
        "inchikey": "QUGYVDURDBEQRB-CJNHKLDISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.405,
        "name": "dihydrobotrydial",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.08;1:20:13.81",
        "pkb": "1:18:-7.00;1:19:-4.07;1:20:-3.37;1:21:-4.32",
        "smiles": "CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-3-[(1S)-4-oxocyclohex-2-en-1-yl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-[(1S)-4-oxocyclohex-2-en-1-yl]propanoate",
            "MetaCyc: CPD-17557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.06,
        "deltagerr": 1.82,
        "formula": "C9H13NO3",
        "id": "cpd32702",
        "inchikey": "XMTRSDSWKYNAPU-XPUUQOCRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.207,
        "name": "(2S)-2-amino-3-[(1S)-4-oxocyclohex-2-en-1-yl]propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.00;1:12:2.26",
        "pkb": "1:10:9.48;1:11:-4.80",
        "smiles": "[NH3+][C@@H](C[C@H]1C=CC(=O)CC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-sesaminol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-sesaminol",
            "MetaCyc: CPD-14837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.92,
        "deltagerr": 6.34,
        "formula": "C20H18O7",
        "id": "cpd32703",
        "inchikey": "KQRXQIPRDKVZPW-ISZNXKAUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.358,
        "name": "(+)-sesaminol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.35",
        "pkb": "1:21:-5.76;1:22:-3.78;1:23:-4.25;1:24:-5.03;1:25:-5.45;1:26:-4.65;1:27:-5.94",
        "smiles": "Oc1cc2c(cc1[C@H]1OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(3S)-4-octanoyl-5-oxooxolan-3-yl]methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(3S)-4-octanoyl-5-oxooxolan-3-yl]methyl phosphate",
            "MetaCyc: CPD1UA-44"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -332.85,
        "deltagerr": 1.15,
        "formula": "C13H21O7P",
        "id": "cpd32704",
        "inchikey": "GLHGVIZLPUQMJE-NUHJPDEHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.278,
        "name": "[(3S)-4-octanoyl-5-oxooxolan-3-yl]methyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.01;1:17:1.70;1:18:6.73",
        "pkb": "1:14:-7.96;1:15:-7.03",
        "smiles": "CCCCCCCC(=O)C1C(=O)OC[C@H]1COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a holo citrate-lyase",
        "abstract_compound": null,
        "aliases": [
            "Name: a holo citrate-lyase; holo citrate-lyase",
            "MetaCyc: CPD-15860"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32705",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a holo citrate-lyase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP; alpha-D-galacturonosyl-(1->4)-beta-D-glucuronosyl-(1->4)-beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-20702"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -554.06,
        "deltagerr": 6.58,
        "formula": "C73H118O21P",
        "id": "cpd32706",
        "inchikey": "RQLSKGGBUZXVIW-IDEFJDGKSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1362.696,
        "name": "alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "notes": [
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        ],
        "pka": "1:67:19.97;1:68:19.33;1:79:12.85;1:80:12.37;1:81:11.90;1:82:2.83;1:84:3.46;1:86:1.59",
        "pkb": "1:79:-3.95;1:80:-3.95;1:81:-3.96",
        "smiles": "C/C(=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E,1'E)-12-(1'Z-hexenyloxy)-9,11-dodecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,1'E)-12-(1'Z-hexenyloxy)-9,11-dodecadienoate; (9Z,11E,1'E)-12-(1'Z-hexenyloxy)-9,11-dodecadienoic acid; (omega5Z)-etheroleate; (omega5Z)-etheroleic acid",
            "MetaCyc: CPD-21299"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.77,
        "deltagerr": 1.8,
        "formula": "C18H29O3",
        "id": "cpd32707",
        "inchikey": "NQNHRHWFZHFAAH-BNCLGWHASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.425,
        "name": "(9Z,11E,1'E)-12-(1'Z-hexenyloxy)-9,11-dodecadienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.99",
        "pkb": "1:21:-5.15",
        "smiles": "CCCC/C=C\\O/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-O-diphytanyl-sn-glycero-1-phospho(alpha-D-glucosaminyl)-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-O-diphytanyl-sn-glycero-1-phospho(alpha-D-glucosaminyl)-myo-inositol; alpha-D-glucosaminyl archaetidyl-myo-inositol",
            "MetaCyc: CPD-19668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -533.99,
        "deltagerr": 4.11,
        "formula": "C55H110NO15P",
        "id": "cpd32708",
        "inchikey": "BOYNQRHLLKMTHA-JHFXUHMOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1056.445,
        "name": "2,3-O-diphytanyl-sn-glycero-1-phospho(alpha-D-glucosaminyl)-myo-inositol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:58:13.32;1:59:13.97;1:60:14.50;1:61:15.23;1:62:12.85;1:63:12.32;1:65:1.83",
        "pkb": "1:56:8.13;1:58:-3.63;1:59:-3.51;1:60:-3.65;1:61:-3.65;1:62:-3.65;1:63:-3.67",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10E)-dodeca-8,10-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10E)-dodeca-8,10-dienoate",
            "MetaCyc: CPD-17797"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 153.54,
        "deltagerr": 0.96,
        "formula": "C12H19O2",
        "id": "cpd32709",
        "inchikey": "RIRWUBGRKQQBBQ-MQQKCMAXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.281,
        "name": "(8E,10E)-dodeca-8,10-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:4.96",
        "pkb": "",
        "smiles": "C/C=C/C=C/CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-amino-2-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-2-butanol",
            "MetaCyc: CPD-15905"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 72.6,
        "deltagerr": 0.46,
        "formula": "C4H12NO",
        "id": "cpd32710",
        "inchikey": "FERWBXLFSBWTDE-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.145,
        "name": "3-amino-2-butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.94",
        "pkb": "1:5:9.84;1:6:-2.83",
        "smiles": "CC([NH3+])C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(beta-D-ribofuranosyl)-N-succinylaminobenzene 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(beta-D-ribofuranosyl)-N-succinylaminobenzene 5'-phosphate; beta-RFSA-P",
            "MetaCyc: CPD-16965"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -299.3,
        "deltagerr": 0.94,
        "formula": "C15H16NO11P",
        "id": "cpd32711",
        "inchikey": "IIRISSIMTRYIBP-HNTFPEDGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.265,
        "name": "4-(beta-D-ribofuranosyl)-N-succinylaminobenzene 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.87;1:18:5.55;1:19:12.77;1:20:14.19;1:22:2.36;1:23:1.20;1:25:6.35",
        "pkb": "1:16:4.33;1:19:-3.65;1:20:-3.64",
        "smiles": "O=C([O-])C[C@H](Nc1ccc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-1-benzopyran-4-one, 5,7,8-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-benzopyran-4-one, 5,7,8-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-; pilosin",
            "MetaCyc: CPD-15473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -157.7,
        "deltagerr": 2.78,
        "formula": "C17H14O7",
        "id": "cpd32712",
        "inchikey": "ASAOSMVQLGTAQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.293,
        "name": "4H-1-benzopyran-4-one, 5,7,8-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:9.23;1:20:13.78;1:21:7.45",
        "pkb": "1:18:-8.15;1:19:-5.44;1:20:-5.17;1:21:-7.15;1:22:-4.53;1:23:-5.06;1:24:-5.65",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(O)c3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fumiquinazoline C",
        "abstract_compound": null,
        "aliases": [
            "Name: fumiquinazoline C",
            "MetaCyc: CPD-16971"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H21N5O4",
        "id": "cpd32713",
        "inchikey": "POEYRUBMWIOMTB-LTQSKDJASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.461,
        "name": "fumiquinazoline C",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.46;1:27:9.83",
        "pkb": "1:25:4.73;1:26:3.95;1:30:-6.00;1:31:-6.65;1:33:-7.58",
        "smiles": "C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMKH2-4",
        "abstract_compound": null,
        "aliases": [
            "Name: DMKH2-4; demethylmenaquinol-4",
            "MetaCyc: CPD-21306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.54,
        "deltagerr": 3.0,
        "formula": "C30H40O2",
        "id": "cpd32714",
        "inchikey": "SXFQXZKGEYHURB-XKFYHEJLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.645,
        "name": "DMKH2-4",
        "notes": [
            "GC"
        ],
        "pka": "1:31:11.02;1:32:9.16",
        "pkb": "1:31:-6.01;1:32:-6.05",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16beta,17beta-dihydroxyandrost-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 16beta,17beta-dihydroxyandrost-4-en-3-one; 16beta-hydroxytestosterone",
            "MetaCyc: CPD-20502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd32715",
        "inchikey": "YMCWOAZGWMZGQT-KYQPOWKGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.428,
        "name": "16beta,17beta-dihydroxyandrost-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.53;1:21:15.16;1:22:13.62",
        "pkb": "1:20:-4.82;1:21:-3.16;1:22:-3.34",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "genistein 7-O-gentiobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: genistein 7-O-gentiobioside; genistin 7-O-gentiobioside; genistin 7-gentiobioside",
            "MetaCyc: CPD-14848"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -425.0,
        "deltagerr": 4.29,
        "formula": "C27H30O15",
        "id": "cpd32716",
        "inchikey": "YKBIHKIVJICDCU-UMUUNPGWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.525,
        "name": "genistein 7-O-gentiobioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:8.97;1:30:7.27;1:32:15.04;1:33:14.46;1:34:13.49;1:35:12.99;1:36:12.43;1:37:11.91",
        "pkb": "1:29:-6.00;1:30:-6.43;1:32:-3.65;1:33:-3.65;1:34:-3.68;1:35:-3.68;1:36:-3.95;1:37:-3.95",
        "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxyglucobrassicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxyglucobrassicin",
            "MetaCyc: CPD-19470"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.52,
        "deltagerr": 4.01,
        "formula": "C16H19N2O10S2",
        "id": "cpd32717",
        "inchikey": "WKXRXDCADOCIEN-STPBKMPXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.453,
        "name": "1-hydroxyglucobrassicin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.06;1:20:13.38;1:21:14.46;1:22:12.71;1:23:12.16;1:24:-3.52",
        "pkb": "1:17:-0.41;1:19:-2.98;1:20:-3.65;1:21:-3.66;1:22:-3.78;1:23:-4.95;1:27:-5.06",
        "smiles": "O=S(=O)([O-])O/N=C(\\Cc1cn(O)c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-hexadecenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-hexadecenoate; (E)-hexadec-3-enoate",
            "MetaCyc: CPD-17299"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.17,
        "deltagerr": 1.24,
        "formula": "C16H29O2",
        "id": "cpd32718",
        "inchikey": "PCBKWKNYISJGPJ-BUHFOSPRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.404,
        "name": "(3E)-hexadecenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.83",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC/C=C/CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl fusarate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl fusarate; methyl fusaric acid",
            "MetaCyc: CPD-18034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.36,
        "deltagerr": 0.96,
        "formula": "C11H15NO2",
        "id": "cpd32719",
        "inchikey": "QHFSYCQAXCWCQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.245,
        "name": "methyl fusarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:2.57",
        "smiles": "CCCCc1ccc(C(=O)OC)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CCRIS 1521",
        "abstract_compound": null,
        "aliases": [
            "Name: CCRIS 1521; kahweol",
            "MetaCyc: CPD-16468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O3",
        "id": "cpd32720",
        "inchikey": "JEKMKNDURXDJAD-HWUKTEKMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.424,
        "name": "CCRIS 1521",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.31;1:22:13.69",
        "pkb": "1:21:-3.08;1:22:-3.33;1:23:-2.79",
        "smiles": "C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-butylpropanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-butylpropanedioate; butylmalonate; butylmalonic acid; n-butylmalonate",
            "MetaCyc: CPD-20937"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -159.91,
        "deltagerr": 0.39,
        "formula": "C7H10O4",
        "id": "cpd32721",
        "inchikey": "MCRZWYDXIGCFKO-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.154,
        "name": "2-butylpropanedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.48;1:11:7.07",
        "pkb": "",
        "smiles": "CCCCC(C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6E,10E,14E,18E)-lycopapentaene",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,10E,14E,18E)-lycopapentaene",
            "MetaCyc: CPD-20660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.46,
        "deltagerr": 3.12,
        "formula": "C40H72",
        "id": "cpd32722",
        "inchikey": "UKCLJWRKPGPSLL-NGXRMTJOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.009,
        "name": "(2E,6E,10E,14E,18E)-lycopapentaene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-dodecanoyl-L-carnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-dodecanoyl-L-carnitine; O-lauroyl-L-carnitine",
            "MetaCyc: CPD-19743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.08,
        "deltagerr": 2.29,
        "formula": "C19H37NO4",
        "id": "cpd32723",
        "inchikey": "FUJLYHJROOYKRA-QGZVFWFLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.506,
        "name": "O-dodecanoyl-L-carnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:4.22",
        "pkb": "1:23:-7.06",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-bis-O-phytanyl-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-bis-O-phytanyl-sn-glycerol; archeaol",
            "MetaCyc: CPD-17762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 831.93,
        "deltagerr": 3.43,
        "formula": "C43H88O3",
        "id": "cpd32724",
        "inchikey": "ISDBCJSGCHUHFI-UMZPFTBHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 653.166,
        "name": "2,3-bis-O-phytanyl-sn-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:14.60",
        "pkb": "1:44:-2.97;1:45:-3.86;1:46:-4.50",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "uttroside B",
        "abstract_compound": null,
        "aliases": [
            "Name: uttroside B",
            "MetaCyc: CPD-18759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -869.83,
        "deltagerr": 11.57,
        "formula": "C56H94O28",
        "id": "cpd32725",
        "inchikey": "FJLUJBDSFBGOPL-YOKUEUOXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1215.342,
        "name": "uttroside B",
        "notes": [
            "GC",
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        ],
        "pka": "1:66:14.39;1:67:13.92;1:68:13.50;1:69:11.89;1:70:12.87;1:71:12.21;1:72:12.51;1:73:11.46",
        "pkb": "1:66:-3.68;1:67:-3.68;1:68:-3.69;1:69:-3.95;1:70:-3.95;1:71:-3.95;1:72:-3.95;1:73:-4.18",
        "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]1(O)CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferriheme o",
        "abstract_compound": null,
        "aliases": [
            "Name: ferriheme o",
            "MetaCyc: CPD-17067"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H56FeN4O5",
        "id": "cpd32726",
        "inchikey": "SCIZXCWMROXZTJ-ARQJTVBPSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.852,
        "name": "ferriheme o",
        "notes": [
            "GC"
        ],
        "pka": "1:54:14.35;1:55:3.23;1:57:3.83",
        "pkb": "1:54:-3.08",
        "smiles": "C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)[O-])c4n1[Fe+]31n3c(c(C)c([C@@H](O)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)[O-])=C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-urolithin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-urolithin; urolithin B",
            "MetaCyc: CPD-20711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.51,
        "deltagerr": 2.77,
        "formula": "C13H8O3",
        "id": "cpd32727",
        "inchikey": "WXUQMTRHPNOXBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.204,
        "name": "3-hydroxy-urolithin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:7.67",
        "pkb": "1:14:-7.22;1:15:-7.05",
        "smiles": "O=c1oc2cc(O)ccc2c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-MuGal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-MuGal; 4-methylumbelliferyl-beta-D-galactopyranoside; 4-methylumbelliferyl-beta-D-galactoside; 7-(beta-D-Galactopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one",
            "MetaCyc: CPD-20478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -225.56,
        "deltagerr": 2.29,
        "formula": "C16H18O8",
        "id": "cpd32728",
        "inchikey": "YUDPTGPSBJVHCN-DZQJYWQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.313,
        "name": "4-MuGal",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:15.03;1:19:13.20;1:20:14.42;1:21:12.20",
        "pkb": "1:17:-2.98;1:18:-6.98;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-5.36;1:24:-4.30",
        "smiles": "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formyl hopane",
        "abstract_compound": null,
        "aliases": [
            "Name: formyl hopane",
            "MetaCyc: CPD-14524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -115.06,
        "deltagerr": 12.86,
        "formula": "C35H60O4",
        "id": "cpd32729",
        "inchikey": "UFPXRKFWJPZBAN-MLSRFAMJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.857,
        "name": "formyl hopane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:15.22;1:38:12.40;1:39:13.83",
        "pkb": "1:36:-7.63;1:37:-3.19;1:38:-3.89;1:39:-3.64",
        "smiles": "CC(CCC(O)[C@@H](O)[C@@H](O)C=O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyladenine ribotide phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyladenine ribotide phosphate; 7-(5-phospho-alpha-D-ribosyl)-2-methyladenine; 7-alpha-D-ribosyl-2-methyladenine 5'-phosphate",
            "MetaCyc: CPD-20851"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -258.26,
        "deltagerr": 3.06,
        "formula": "C11H14N5O7P",
        "id": "cpd32730",
        "inchikey": "BEIYSYDFNALANP-IOSLPCCCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.235,
        "name": "2-methyladenine ribotide phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.98;1:18:12.46;1:19:1.20;1:21:6.31",
        "pkb": "1:14:4.35;1:15:-2.50;1:17:-3.67;1:18:-3.85;1:23:-3.74",
        "smiles": "Cc1nc(N)c2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S,S)-2,2'-diamino-4,4'-sulfanediyldibutyric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (S,S)-2,2'-diamino-4,4'-sulfanediyldibutyric acid; L-homolanthionine; homolanthionine",
            "MetaCyc: CPD66-96"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.53,
        "deltagerr": 0.98,
        "formula": "C8H16N2O4S",
        "id": "cpd32731",
        "inchikey": "MBEPFGPQVBIIES-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.285,
        "name": "(S,S)-2,2'-diamino-4,4'-sulfanediyldibutyric acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:1.79;1:13:2.58",
        "pkb": "1:9:9.80;1:10:9.20",
        "smiles": "[NH3+][C@@H](CCSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-aminotridec-2-en-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-aminotridec-2-en-4-one; Ea-CAI-1",
            "MetaCyc: CPD-17488"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 247.03,
        "deltagerr": 1.3,
        "formula": "C13H25NO",
        "id": "cpd32732",
        "inchikey": "AEFOOMVSTFFCHM-QCDXTXTGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.354,
        "name": "3-aminotridec-2-en-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:2.48",
        "smiles": "C/C=C(\\N)C(=O)CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-beta-L-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-beta-L-talose",
            "MetaCyc: CPD-15609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd32733",
        "inchikey": "SHZGCJCMOBCMKK-BSQWINAVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "6-deoxy-beta-L-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.91;1:8:13.66;1:9:12.72;1:10:11.30",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.37",
        "smiles": "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,3Z)-deca-2,3-dienoyl-N-acetylcysteamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,3Z)-deca-2,3-dienoyl-N-acetylcysteamine",
            "MetaCyc: CPD-20047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H23NO2S",
        "id": "cpd32734",
        "inchikey": "OMCROYZNXNBCBC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.401,
        "name": "(2Z,3Z)-deca-2,3-dienoyl-N-acetylcysteamine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:10.06",
        "pkb": "1:17:-3.95",
        "smiles": "CCCCCCC=C=CC(=O)N(CCS)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-3-dehydro-6-deoxy-alpha-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-3-dehydro-6-deoxy-alpha-D-mannose; GDP-3-dehydro-6-deoxymannose; GDP-3-keto-6-deoxymannose",
            "MetaCyc: CPD-17205"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -630.29,
        "deltagerr": 3.58,
        "formula": "C16H21N5O15P2",
        "id": "cpd32735",
        "inchikey": "PMOXJGGMVHCPLX-RFJYTXHLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 585.314,
        "name": "GDP-3-dehydro-6-deoxy-alpha-D-mannose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:10.14;1:22:12.23;1:23:13.99;1:25:12.77;1:26:11.48;1:28:3.18;1:31:1.73",
        "pkb": "1:19:-0.36;1:22:-3.96;1:23:-3.67;1:25:-3.85;1:26:-4.31",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)C(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-dehydrodiconiferyl acid gem-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-dehydrodiconiferyl acid gem-diol",
            "MetaCyc: CPD-19314"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -190.97,
        "deltagerr": 2.61,
        "formula": "C20H19O8",
        "id": "cpd32736",
        "inchikey": "CRNUHUFIZWEHLT-KCILRPRFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.365,
        "name": "(+)-dehydrodiconiferyl acid gem-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.91;1:23:3.40;1:24:11.94;1:25:13.89",
        "pkb": "1:21:-5.10;1:24:-4.01;1:25:-4.01;1:26:-4.44;1:27:-4.95;1:28:-5.48",
        "smiles": "COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@@H]2C(O)O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-imino-demethoxy-coenzyme Q",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-imino-demethoxy-coenzyme Q; 4-imino-demethoxy-ubiquinone",
            "MetaCyc: CPD-15215"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 142.05,
        "deltagerr": 4.44,
        "formula": "C38H58NO2",
        "id": "cpd32737",
        "inchikey": "FPUKDEHNDKJJGS-PQADOXGHSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 559.874,
        "name": "4-imino-demethoxy-coenzyme Q",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:39:7.07",
        "smiles": "COC1=CC(=O)C(C)=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C1=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "keto-D-tagatose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-D-tagatose 6-phosphate",
            "MetaCyc: CPD-15826"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.86,
        "deltagerr": 0.29,
        "formula": "C6H11O9P",
        "id": "cpd32738",
        "inchikey": "GSXOAOHZAIYLCY-PBXRRBTRSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "keto-D-tagatose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.96;1:9:13.28;1:10:12.16;1:11:14.87;1:12:1.49;1:14:6.52",
        "pkb": "1:7:-3.33;1:9:-3.54;1:10:-3.99;1:11:-3.68",
        "smiles": "O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "29-hydroxy-triacontanoyl-lipid A",
        "abstract_compound": null,
        "aliases": [
            "Name: 29-hydroxy-triacontanoyl-lipid A; Sinorhizobium meliloti lipid A structure B'",
            "MetaCyc: CPD-18270"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 1031.71,
        "deltagerr": 7.63,
        "formula": "C106H200N2O25P2",
        "id": "cpd32739",
        "inchikey": "RTKYFJGQTJHRKQ-FFVKDVAKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1964.692,
        "name": "29-hydroxy-triacontanoyl-lipid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:107:12.49;1:108:11.98;1:109:14.60;1:119:13.18;1:121:0.61;1:122:5.65;1:123:1.31;1:124:6.37",
        "pkb": "1:109:-2.98;1:119:-3.65",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyl-melissate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyl-melissate; (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontanoate; C-37 phthioceranic acid; C37-phthioceranate",
            "MetaCyc: CPD-18585"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 688.19,
        "deltagerr": 3.02,
        "formula": "C37H73O2",
        "id": "cpd32740",
        "inchikey": "UAJVWJCTKBKSGZ-QJCLFNHPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 549.982,
        "name": "(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyl-melissate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:5.07",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-4-oxo,6-deoxy-D-lyxo-heptose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-4-oxo,6-deoxy-D-lyxo-heptose; GDP-6-deoxy-4-keto-D-lyxo-heptose",
            "MetaCyc: CPD-17406"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -664.9,
        "deltagerr": 3.61,
        "formula": "C17H23N5O16P2",
        "id": "cpd32741",
        "inchikey": "VJISMLBWSLYDHF-PIJMYTADSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 615.34,
        "name": "GDP-4-oxo,6-deoxy-D-lyxo-heptose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.15;1:25:14.07;1:26:11.83;1:27:13.32;1:28:12.52;1:31:3.18;1:33:1.74",
        "pkb": "1:20:-0.36;1:25:-3.67;1:26:-4.02;1:27:-3.85;1:28:-4.01",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CCO)C(=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-diapolycopene-4-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-diapolycopene-4-oate",
            "MetaCyc: CPD-20456"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 140.6,
        "deltagerr": 6.23,
        "formula": "C30H37O2",
        "id": "cpd32742",
        "inchikey": "FUIUCBAOBOEADA-ZPZIOZIESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 429.621,
        "name": "4,4'-diapolycopene-4-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:32:4.71",
        "pkb": "",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-glycine; Leu-Gly",
            "MetaCyc: CPD0-2555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.92,
        "deltagerr": 0.69,
        "formula": "C8H16N2O3",
        "id": "cpd32743",
        "inchikey": "LESXFEZIFXFIQR-LURJTMIESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.226,
        "name": "L-leucyl-glycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.58;1:12:3.94",
        "pkb": "1:9:8.43;1:13:-3.92",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-iminopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iminopropanoate",
            "MetaCyc: CPD-16015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.67,
        "deltagerr": 1.51,
        "formula": "C3H5NO2",
        "id": "cpd32744",
        "inchikey": "DUAWRLXHCUAWMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.078,
        "name": "2-iminopropanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:4.10",
        "pkb": "1:4:3.32",
        "smiles": "CC(=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ravidomycin M",
        "abstract_compound": null,
        "aliases": [
            "Name: ravidomycin M",
            "MetaCyc: CPD-18162"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -213.27,
        "deltagerr": 4.22,
        "formula": "C30H34NO9",
        "id": "cpd32745",
        "inchikey": "URNOCPJOYPLGCF-ACWSPIGKSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.6,
        "name": "ravidomycin M",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:8.68;1:34:13.42",
        "pkb": "1:31:8.00;1:32:-7.66;1:33:-6.15;1:34:-3.51;1:35:-6.98;1:36:-4.85;1:37:-5.32;1:38:-4.37",
        "smiles": "COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@H]([NH+](C)C)[C@H]3O)ccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(NH4)2HPO4",
        "abstract_compound": null,
        "aliases": [
            "Name: (NH4)2HPO4; diammonium phosphate",
            "MetaCyc: CPD0-2503"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32746",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.055,
        "name": "(NH4)2HPO4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy-all-cis-9,12,15,18,21-tetracosapentaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy-all-cis-9,12,15,18,21-tetracosapentaenoyl-CoA; (3R)-hydroxy-tetracosapentaenoyl-CoA; (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl-CoA; (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA",
            "MetaCyc: CPD-17382"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -20.04,
        "deltagerr": 3.48,
        "formula": "C45H68N7O18P3S",
        "id": "cpd32747",
        "inchikey": "DRQAURCKCKDINZ-KPYXOPPTSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1120.05,
        "name": "(3R)-hydroxy-all-cis-9,12,15,18,21-tetracosapentaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-beta-D-delta4-GlcAp-(1->3)-D-GlcNAc6S",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-beta-D-delta4-GlcAp-(1->3)-D-GlcNAc6S; 4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl--D-glucosamine 6-sulfate",
            "MetaCyc: CPD-17757"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -478.4,
        "deltagerr": 2.81,
        "formula": "C14H19NO14S",
        "id": "cpd32748",
        "inchikey": "BUJZTFINDCQRGP-ZDLRKIOHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.362,
        "name": "4-deoxy-beta-D-delta4-GlcAp-(1->3)-D-GlcNAc6S",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:12.84;1:17:14.47;1:18:11.43;1:19:13.37;1:21:2.98;1:22:12.26;1:23:-2.15",
        "pkb": "1:16:-1.44;1:17:-3.45;1:18:-3.95;1:19:-3.64;1:22:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "preandiloid A",
        "abstract_compound": null,
        "aliases": [
            "Name: preandiloid A",
            "MetaCyc: CPD-17333"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.33,
        "deltagerr": 9.86,
        "formula": "C25H34O5",
        "id": "cpd32749",
        "inchikey": "AUWOMZBOFHKYQZ-CEMIOJIYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.541,
        "name": "preandiloid A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:11.45;1:26:19.49",
        "pkb": "1:26:-0.84;1:28:-7.16;1:30:-4.85",
        "smiles": "CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(L-phenylalanyl-L-tyrosyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(L-phenylalanyl-L-tyrosyl); cyclo(L-tyrosyl-L-phenylalanyl)",
            "MetaCyc: CPD-17416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.5,
        "deltagerr": 1.94,
        "formula": "C18H18N2O3",
        "id": "cpd32750",
        "inchikey": "GRWVBLRIPRGGPD-HOTGVXAUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.352,
        "name": "cyclo(L-phenylalanyl-L-tyrosyl)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:11.13;1:20:12.18;1:21:9.48",
        "pkb": "1:21:-5.96;1:22:-4.45;1:23:-6.38",
        "smiles": "O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteinylglycine",
            "MetaCyc: CPD-21131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.48,
        "deltagerr": 1.17,
        "formula": "C10H20N2O4S",
        "id": "cpd32751",
        "inchikey": "NMSGEQVJPQIRJT-RRQHEKLDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.339,
        "name": "S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.36;1:13:15.48;1:15:3.54",
        "pkb": "1:11:8.06;1:13:-2.60;1:16:-4.93",
        "smiles": "CC(CO)C(C)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isorhamnetin 3-O-(3\",6\"-O-di-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isorhamnetin 3-O-(3\",6\"-O-di-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14987"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -365.81,
        "deltagerr": 4.91,
        "formula": "C40H33O16",
        "id": "cpd32752",
        "inchikey": "CQKFGYQBBQNDQG-NKXGADSASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.699,
        "name": "isorhamnetin 3-O-(3\",6\"-O-di-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:9.79;1:42:9.29;1:43:6.37;1:44:8.80;1:45:7.91;1:48:13.20;1:50:12.25",
        "pkb": "1:41:-5.95;1:42:-5.95;1:43:-7.70;1:44:-5.55;1:45:-6.40;1:48:-3.66;1:50:-3.97;1:54:-4.40",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylinosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylinosine",
            "MetaCyc: CPD-19521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.6,
        "deltagerr": 0.78,
        "formula": "C11H14N4O5",
        "id": "cpd32753",
        "inchikey": "JFUBQXBPIDZBSH-IOSLPCCCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.255,
        "name": "3-methylinosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.78;1:17:13.89;1:18:12.46",
        "pkb": "1:12:3.65;1:13:-9.75;1:14:-7.63;1:16:-2.98;1:17:-3.67;1:18:-3.85;1:20:-4.67",
        "smiles": "Cn1cnc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hispidol-4'-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: hispidol-4'-O-beta-D-glucoside",
            "MetaCyc: CPD-17481"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.95,
        "deltagerr": 2.23,
        "formula": "C21H20O9",
        "id": "cpd32754",
        "inchikey": "TZOWYMKOGOEJDC-MTUHIDJDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.384,
        "name": "hispidol-4'-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.03;1:23:7.65;1:25:13.20;1:26:14.42;1:27:12.20",
        "pkb": "1:22:-2.98;1:23:-6.70;1:25:-3.65;1:26:-3.68;1:27:-3.95;1:28:-5.14;1:29:-5.73;1:30:-4.27",
        "smiles": "O=C1/C(=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-hydroxyheme",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-hydroxyheme",
            "MetaCyc: CPD-19720"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H29FeN4O5",
        "id": "cpd32755",
        "inchikey": "QIKCVSLEZBFGCU-CEPNNTPPSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.482,
        "name": "alpha-hydroxyheme",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.38;1:41:3.97;1:43:5.05",
        "pkb": "1:43:-6.86",
        "smiles": "C=CC1=C(C)C2=C([O-])c3c(C=C)c(C)c4n3[Fe-2]35n6c(c(C)c(CCC(=O)[O-])c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)[O-])=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4Z)-2-amino-5-chloro-6-oxohexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-amino-5-chloro-6-oxohexa-2,4-dienoate",
            "MetaCyc: CPD-19778"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.05,
        "deltagerr": 1.23,
        "formula": "C6H6ClNO3",
        "id": "cpd32756",
        "inchikey": "YEIFVAPTZWXPNE-LOQMQEDUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.563,
        "name": "(2Z,4Z)-2-amino-5-chloro-6-oxohexa-2,4-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:3.72",
        "pkb": "1:8:7.68;1:9:-6.88",
        "smiles": "[NH3+]/C(=C\\C=C(/Cl)C=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methyl-1H-benzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methyl-1H-benzimidazole; 5-methylbenzimidazole",
            "MetaCyc: CPD-18320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 135.03,
        "deltagerr": 0.8,
        "formula": "C8H8N2",
        "id": "cpd32757",
        "inchikey": "RWXZXCZBMQPOBF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 132.165,
        "name": "5-methyl-1H-benzimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.52",
        "pkb": "1:10:6.22",
        "smiles": "Cc1ccc2[nH]cnc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methoxymandelate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methoxymandelate",
            "MetaCyc: CPD-17658"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.53,
        "deltagerr": 1.09,
        "formula": "C9H9O5",
        "id": "cpd32758",
        "inchikey": "PXMUSCHKJYFZFD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.167,
        "name": "3-hydroxy-4-methoxymandelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.80;1:11:13.68;1:12:3.11",
        "pkb": "1:10:-5.11;1:11:-4.13;1:14:-4.89",
        "smiles": "COc1ccc(C(O)C(=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-6-methoxy-hexa-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-6-methoxy-hexa-2,4-dienoate",
            "MetaCyc: CPD-19410"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.09,
        "deltagerr": 0.68,
        "formula": "C7H7O5",
        "id": "cpd32759",
        "inchikey": "OIBKZDZZNMNCAY-HZDAAVBUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.129,
        "name": "2-hydroxy-6-methoxy-hexa-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:11.58;1:11:3.26",
        "pkb": "1:8:-6.16;1:9:-6.80",
        "smiles": "COC(=O)/C=C/C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1-aminobutyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-aminobutyl)phosphonate; (1-aminobutyl)phosphonic acid",
            "MetaCyc: CPD-19550"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -206.58,
        "deltagerr": 0.55,
        "formula": "C4H11NO3P",
        "id": "cpd32760",
        "inchikey": "UAEPDDGDPAPPHZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 153.117,
        "name": "(1-aminobutyl)phosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:-0.24;1:8:6.94",
        "pkb": "1:5:10.24",
        "smiles": "CCCC([NH3+])P(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(2-N-acetamidomethylphosphonato) 5-phospho-alpha-D-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-N-acetamidomethylphosphonato) 5-phospho-alpha-D-ribose; alpha-D-ribose-1-(2-N-acetamidomethylphosphonate) 5-phosphate",
            "MetaCyc: CPD-19236"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -434.57,
        "deltagerr": 1.98,
        "formula": "C8H14NO11P2",
        "id": "cpd32761",
        "inchikey": "GZTFJVJLUYPPOK-WCTZXXKLSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.146,
        "name": "1-(2-N-acetamidomethylphosphonato) 5-phospho-alpha-D-ribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.63;1:9:13.17;1:11:13.98;1:12:12.23;1:14:0.80;1:16:1.43;1:17:6.25",
        "pkb": "1:10:-2.17;1:11:-3.68;1:12:-3.96",
        "smiles": "CC(=O)NCP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6,10,14-tetramethylpentadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,10,14-tetramethylpentadecane; norphytane; pristane",
            "MetaCyc: CPD-15252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 415.0,
        "deltagerr": 1.64,
        "formula": "C19H40",
        "id": "cpd32762",
        "inchikey": "XOJVVFBFDXDTEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.525,
        "name": "2,6,10,14-tetramethylpentadecane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-methylene-tetrahydromethanopterin (iminium form)",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-methylene-tetrahydromethanopterin (iminium form)",
            "MetaCyc: CPD-16960"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -530.05,
        "deltagerr": 3.29,
        "formula": "C31H43N6O16P",
        "id": "cpd32763",
        "inchikey": "LPIWYGCHPICAME-DQEUQOBYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 786.685,
        "name": "5,10-methylene-tetrahydromethanopterin (iminium form)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:18.14;1:36:7.22;1:41:4.09;1:42:13.14;1:43:13.98;1:44:12.22;1:47:3.42;1:49:1.75",
        "pkb": "1:33:2.87;1:42:-3.61;1:43:-3.68;1:44:-3.95",
        "smiles": "C=[N+]1c2c(nc(N)[nH]c2=O)NC(C)C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,11Z,14Z)-(8S,9S,10R)-10-hydroxy-8,9-epoxyicosa-5,11,14-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,11Z,14Z)-(8S,9S,10R)-10-hydroxy-8,9-epoxyicosa-5,11,14-trienoate",
            "MetaCyc: CPD-15859"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.85,
        "formula": "C20H31O4",
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        "inchikey": "WWOUHSVXNYZFBQ-OANGEUSWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
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        "mass": 335.462,
        "name": "(5Z,11Z,14Z)-(8S,9S,10R)-10-hydroxy-8,9-epoxyicosa-5,11,14-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.75;1:23:4.46",
        "pkb": "1:21:-3.35;1:24:-4.23",
        "smiles": "CCCCC/C=C\\C/C=C\\[C@@H](O)[C@@H]1O[C@H]1C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "ginsenoside Rb3",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Rb3",
            "MetaCyc: CPD-15453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -670.46,
        "deltagerr": 11.61,
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        "is_obsolete": 0,
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        "mass": 1079.281,
        "name": "ginsenoside Rb3",
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            "GC"
        ],
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        "source": "Primary Database"
    },
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        "abbreviation": "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-ol",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-19771"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26NO4",
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        "inchikey": "ABSDACFLIMOXJY-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
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        "mass": 344.43,
        "name": "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-ol",
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        "pka": "1:22:10.18;1:23:9.57",
        "pkb": "1:22:-5.10;1:23:-5.10;1:24:-4.59;1:25:-5.19",
        "smiles": "COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O",
        "source": "Primary Database"
    },
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        "abbreviation": "1,3,3-trimethyl-1,3-propanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,3-trimethyl-1,3-propanediol; 1,3-dimethyl-3-hydroxybutanol; 2-methyl-2,4-pentanediol; 2-methylpentane-2,4-diol",
            "MetaCyc: CPD-21424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 60.09,
        "deltagerr": 0.53,
        "formula": "C6H14O2",
        "id": "cpd32767",
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        "mass": 118.175,
        "name": "1,3,3-trimethyl-1,3-propanediol",
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            "EQ",
            "EQU"
        ],
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        "pkb": "1:7:-2.55;1:8:-2.66",
        "smiles": "CC(O)CC(C)(C)O",
        "source": "Primary Database"
    },
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        "abbreviation": "11-hydroxyvittatine",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxyvittatine; demethylhemanthamine",
            "MetaCyc: CPD-19447"
        ],
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO4",
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        "inchikey": "KWAOMPWGIIXDPH-NWLYGAKOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.315,
        "name": "11-hydroxyvittatine",
        "notes": [
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        "pka": "1:18:14.92;1:19:14.05",
        "pkb": "1:17:8.13;1:18:-2.87;1:19:-3.18;1:20:-6.24;1:21:-5.38",
        "smiles": "O[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](C[C@H]2O)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-4-epi-vancosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-4-epi-vancosamine",
            "MetaCyc: CPD-15747"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 53.29,
        "deltagerr": 0.78,
        "formula": "C7H16NO3",
        "id": "cpd32769",
        "inchikey": "OIJZDPGKNVKVBL-VZFHVOOUSA-O",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.208,
        "name": "beta-L-4-epi-vancosamine",
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            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.37;1:10:13.49",
        "pkb": "1:8:9.60;1:9:-3.93;1:10:-3.48;1:11:-4.73",
        "smiles": "C[C@@H]1O[C@@H](O)C[C@](C)([NH3+])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-farnesylindole",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-farnesylindole",
            "MetaCyc: CPD-16967"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 440.31,
        "deltagerr": 2.28,
        "formula": "C23H33N",
        "id": "cpd32770",
        "inchikey": "ZZFPPZXXZGMWBZ-NKFKFSAASA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.52,
        "name": "3-farnesylindole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:24:4.27",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CNc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-[(2S)-2-amino-2-carboxylatoethyl]-5-hydroxy-2H-1,4-benzothiazine-3-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-[(2S)-2-amino-2-carboxylatoethyl]-5-hydroxy-2H-1,4-benzothiazine-3-carboxylate",
            "MetaCyc: CPD-20264"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.85,
        "formula": "C12H11N2O5S",
        "id": "cpd32771",
        "inchikey": "RQBIFHFSVGODDD-LURJTMIESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.289,
        "name": "8-[(2S)-2-amino-2-carboxylatoethyl]-5-hydroxy-2H-1,4-benzothiazine-3-carboxylate",
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        "pka": "1:4:17.62;1:15:8.33;1:16:1.26;1:19:3.05",
        "pkb": "1:13:9.45;1:14:-5.84;1:15:-6.04",
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c2c1SCC(C(=O)[O-])=N2)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ecdysone 22-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ecdysone 22-phosphate",
            "MetaCyc: CPD-15594"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -397.09,
        "deltagerr": 9.46,
        "formula": "C27H43O9P",
        "id": "cpd32772",
        "inchikey": "FUMILPJJVXGPIT-LAMJOLGYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.605,
        "name": "ecdysone 22-phosphate",
        "notes": [
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        "pka": "1:17:18.25;1:29:14.11;1:30:15.08;1:31:15.66;1:32:13.52;1:33:1.81;1:35:6.83",
        "pkb": "1:28:-6.03;1:29:-3.16;1:30:-3.15;1:31:-2.63;1:32:-3.33",
        "smiles": "C[C@H]([C@@H](CCC(C)(C)O)OP(=O)([O-])[O-])[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylphenyl 5-phospho-alpha-D-ribofuranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylphenyl 5-phospho-alpha-D-ribofuranoside; 4-methylphenyl ribotide phosphate; alpha-cresolyl-ribotide",
            "MetaCyc: CPD-18105"
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        "charge": -2,
        "comprised_of": null,
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        "is_obsolete": 0,
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        "mass": 318.219,
        "name": "4-methylphenyl 5-phospho-alpha-D-ribofuranoside",
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            "EQ",
            "EQU"
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        "pka": "1:13:13.90;1:14:12.27;1:15:1.22;1:16:6.25",
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        "smiles": "Cc1ccc(O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudolaric acid B",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudolaric acid B",
            "MetaCyc: CPD-20246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H27O8",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.461,
        "name": "pseudolaric acid B",
        "notes": [
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        "pka": "1:26:3.98",
        "pkb": "1:24:-7.01;1:27:-6.51;1:28:-7.51",
        "smiles": "COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)[O-])OC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,3',4',5'-tetramethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,3',4',5'-tetramethylmyricetin; myricetin 7,3',4',5'-tetramethyl ether",
            "MetaCyc: CPD-14937"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.66,
        "deltagerr": 3.17,
        "formula": "C19H18O8",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.346,
        "name": "7,3',4',5'-tetramethylmyricetin",
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        "pka": "1:20:7.15;1:22:9.16",
        "pkb": "1:20:-6.45;1:21:-8.92;1:22:-3.93;1:23:-4.72;1:24:-4.28;1:25:-5.90;1:26:-5.08;1:27:-5.44",
        "smiles": "COc1cc(O)c2c(=O)c(O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-valyl-L-isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-valyl-L-isoleucine; Val-Ile",
            "MetaCyc: CPD-20390"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.46,
        "deltagerr": 0.92,
        "formula": "C11H22N2O3",
        "id": "cpd32776",
        "inchikey": "PNVLWFYAPWAQMU-CIUDSAMLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.306,
        "name": "L-valyl-L-isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.90;1:15:4.06",
        "pkb": "1:12:8.51;1:14:-3.55",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-deoxoglycyrrhetinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-deoxoglycyrrhetinate; 11-deoxoglycyrrhetinic acid",
            "MetaCyc: CPD-14486"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.77,
        "deltagerr": 12.68,
        "formula": "C30H47O3",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 456.707,
        "name": "11-deoxoglycyrrhetinate",
        "notes": [
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            "EQ"
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        "pka": "1:31:19.49;1:33:4.62",
        "pkb": "1:31:-0.84",
        "smiles": "CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-arginomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-arginomycin",
            "MetaCyc: CPD-17164"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 281.75,
        "deltagerr": 2.6,
        "formula": "C24H40N9O6",
        "id": "cpd32778",
        "inchikey": "VEHHJKWSXZMIGU-CYOPCNPXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.637,
        "name": "L-leucyl-arginomycin",
        "notes": [
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            "EQU"
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        "pka": "1:29:13.28;1:31:12.48;1:37:3.07",
        "pkb": "1:25:8.10;1:27:11.90;1:30:4.17;1:32:-1.10",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(C)CCN(C)C(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol; rosafluene; rosafluine",
            "MetaCyc: CPD-21246"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 226.39,
        "deltagerr": 1.69,
        "formula": "C14H20O2",
        "id": "cpd32779",
        "inchikey": "VDPMPASLASNGIB-PSAUJTBTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.311,
        "name": "4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.81;1:16:16.41",
        "pkb": "1:15:-2.31;1:16:-2.31",
        "smiles": "CC(/C=C/CO)=C\\C=C\\C=C(C)\\C=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-pyruvoyl-beta-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-L-fucosyl-(1->4)-3-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-pyruvoyl-beta-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-L-fucosyl-(1->4)-3-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucose; colanic acid repeating unit",
            "MetaCyc: CPD-21522"
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        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 9.95,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1082.921,
        "name": "4,6-pyruvoyl-beta-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-L-fucosyl-(1->4)-3-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucose",
        "notes": [
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        "pka": "1:32:19.52;1:52:13.40;1:53:12.76;1:54:12.35;1:55:11.93;1:57:3.29;1:58:11.21;1:60:2.62",
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        "smiles": "CC(=O)O[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]4O[C@@H](C(=O)[O-])[C@H](O[C@@H]5O[C@@H]6CO[C@@](C)(C(=O)[O-])O[C@@H]6[C@H](O)[C@H]5O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](C)O[C@H](O[C@H]2[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-methyl-21,22-didehydro-20,21-dihydrobotryococcene",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-methyl-21,22-didehydro-20,21-dihydrobotryococcene; isoshowacene",
            "MetaCyc: CPD-14792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 662.49,
        "deltagerr": 3.26,
        "formula": "C31H52",
        "id": "cpd32781",
        "inchikey": "UJRFKENHJISTAF-NPFGDSAUSA-N",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 424.752,
        "name": "20-methyl-21,22-didehydro-20,21-dihydrobotryococcene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(C)(/C=C/C(C)CC/C=C(\\C)CCC=C(C)C)CC/C=C(\\C)CCC(C)C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "VD846",
        "abstract_compound": null,
        "aliases": [
            "Name: VD846",
            "MetaCyc: CPD-17941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.79,
        "deltagerr": 2.6,
        "formula": "C6H4N2O2S2",
        "id": "cpd32782",
        "inchikey": "GXEYRDFCNZTIHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.23,
        "name": "VD846",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.09;1:8:8.74",
        "pkb": "1:9:-9.81;1:10:-5.25",
        "smiles": "O=CNc1c2sscc-2[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,17Z)-14R-hydroxy-eicosa-11,17-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,17Z)-14R-hydroxy-eicosa-11,17-dienoate; (11Z,17Z)-14R-hydroxy-icosa-11,17-dienoate",
            "MetaCyc: CPD-17398"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -50.91,
        "deltagerr": 1.52,
        "formula": "C20H35O3",
        "id": "cpd32783",
        "inchikey": "GWEIHUNYMRRZJJ-MOAWTDCJSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.495,
        "name": "(11Z,17Z)-14R-hydroxy-eicosa-11,17-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.50;1:22:4.95",
        "pkb": "1:21:-1.27",
        "smiles": "CC/C=C\\CCC(O)C/C=C\\CCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25R)-26-oxocholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-26-oxocholesterol",
            "MetaCyc: CPD-19075"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.18,
        "deltagerr": 6.9,
        "formula": "C27H44O2",
        "id": "cpd32784",
        "inchikey": "JUGXQEJPWDYOJV-YSQMORBQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.643,
        "name": "(25R)-26-oxocholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.08;1:29:18.20",
        "pkb": "1:28:-7.01;1:29:-1.40",
        "smiles": "C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desulfo-A47934",
        "abstract_compound": null,
        "aliases": [
            "Name: desulfo-A47934",
            "MetaCyc: CPD-15751"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H43Cl3N7O18",
        "id": "cpd32785",
        "inchikey": "KJTFTWQSEBLIPM-HKSKXXLXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1233.381,
        "name": "desulfo-A47934",
        "notes": [
            "GC"
        ],
        "pka": "1:69:8.98;1:70:9.67;1:71:8.37;1:72:13.49;1:74:7.75;1:75:7.31;1:82:3.13",
        "pkb": "1:62:6.82;1:69:-6.03;1:70:-5.68;1:71:-6.33;1:72:-5.80;1:74:-6.85;1:75:-6.69",
        "smiles": "[NH3+][C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3[O-])Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)[O-])NC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5R)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one; (R)-demethyl-4-deoxygadusol",
            "MetaCyc: CPD-18773"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.98,
        "deltagerr": 1.7,
        "formula": "C7H9O5",
        "id": "cpd32786",
        "inchikey": "OWHGXOODGNBQRG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.153,
        "name": "(5R)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.44;1:9:4.68;1:11:13.55;1:12:14.27",
        "pkb": "1:8:-3.09;1:9:-7.31;1:10:-7.56;1:11:-4.24;1:12:-3.38",
        "smiles": "O=C1CC(O)(CO)CC([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one; fucoxanthin",
            "MetaCyc: CPD-20679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H58O6",
        "id": "cpd32787",
        "inchikey": "SJWWTRQNNRNTPU-BWRPRJLXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 658.917,
        "name": "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.77;1:44:15.18;1:46:14.04",
        "pkb": "1:43:-7.01;1:44:-2.74;1:45:-4.82;1:46:-3.20;1:48:-4.12",
        "smiles": "CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15,16-epoxydolabrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 15,16-epoxydolabrene; epoxydolabrene",
            "MetaCyc: CPD-21266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.87,
        "deltagerr": 7.24,
        "formula": "C20H32O",
        "id": "cpd32788",
        "inchikey": "MDUIQYUVECBDRX-LBNFNQNDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "15,16-epoxydolabrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.18",
        "smiles": "C=C1CCC[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(C3CO3)CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-4-deoxygadusol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-4-deoxygadusol",
            "MetaCyc: CPD-18779"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.33,
        "deltagerr": 1.74,
        "formula": "C8H11O5",
        "id": "cpd32789",
        "inchikey": "ZONRIYAALKITGT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.18,
        "name": "(S)-4-deoxygadusol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.35;1:10:4.71;1:12:13.80",
        "pkb": "1:9:-3.09;1:10:-7.30;1:11:-8.66;1:12:-3.38;1:13:-4.98",
        "smiles": "COC1=C([O-])CC(O)(CO)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-glucopyranosyl-D-gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-glucopyranosyl-D-gluconate; cellobionate; cellobionic acid",
            "MetaCyc: CPD-16182"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -224.46,
        "deltagerr": 0.52,
        "formula": "C12H21O12",
        "id": "cpd32790",
        "inchikey": "JYTUSYBCFIZPBE-ZNLUKOTNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.291,
        "name": "4-O-beta-D-glucopyranosyl-D-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.17;1:16:12.72;1:17:14.29;1:18:13.62;1:19:14.90;1:20:12.10;1:22:3.26",
        "pkb": "1:15:-3.52;1:16:-3.65;1:17:-3.68;1:18:-3.73;1:19:-4.25;1:20:-3.95",
        "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-diamino-1,2,4a,4b,7,8,8a,8b-octahydro-1,3,6,8-tetraazabiphenylene-2,7-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-diamino-1,2,4a,4b,7,8,8a,8b-octahydro-1,3,6,8-tetraazabiphenylene-2,7-dione; cyclobutane cytosine dimer; cytosine dimer",
            "MetaCyc: CPD-20485"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.22,
        "deltagerr": 3.73,
        "formula": "C8H10N6O2",
        "id": "cpd32791",
        "inchikey": "WVVCOOSVQMWLPA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.206,
        "name": "4,5-diamino-1,2,4a,4b,7,8,8a,8b-octahydro-1,3,6,8-tetraazabiphenylene-2,7-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:9:19.54;1:11:10.50;1:12:10.99",
        "pkb": "1:9:-9.98;1:10:-9.98;1:13:3.33;1:14:2.86",
        "smiles": "NC1=NC(=O)NC2C1C1NC(=O)N=C(N)C21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-idopyranuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-idopyranuronate",
            "MetaCyc: CPD-21254"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.5,
        "deltagerr": 1.5,
        "formula": "C6H9O7",
        "id": "cpd32792",
        "inchikey": "AEMOLEFTQBMNLQ-URDJKYRMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.133,
        "name": "beta-L-idopyranuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.73;1:7:19.98;1:8:14.92;1:9:13.66;1:11:3.21;1:12:11.31",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.94;1:12:-4.40;1:13:-4.45",
        "smiles": "O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-galactarolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-galactarolactone; D-galactaro-1,5-lactone; galactaro-1,5-lactone; galactarolactone",
            "MetaCyc: CPD-17138"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -192.44,
        "deltagerr": 0.52,
        "formula": "C6H7O7",
        "id": "cpd32793",
        "inchikey": "YLKFQNUGXOLRNI-KXMYSMCESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.117,
        "name": "1,5-galactarolactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:19.56;1:7:14.66;1:8:13.13;1:9:11.62;1:10:3.05",
        "pkb": "1:7:-3.73;1:8:-3.75;1:9:-4.26;1:12:-7.47",
        "smiles": "O=C([O-])[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-alpha-D-mannopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-alpha-D-mannopyranoside; p-nitrophenyl-alpha-D-mannopyranoside; pNPalphaMan",
            "MetaCyc: CPD-20284"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd32794",
        "inchikey": "IFBHRQDFSNCLOZ-GCHJQGSQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.252,
        "name": "4-nitrophenyl-alpha-D-mannopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.03;1:15:13.20;1:16:14.42;1:17:12.20",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:20:-5.39;1:21:-4.31",
        "smiles": "O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cubicin",
        "abstract_compound": null,
        "aliases": [
            "Name: Cubicin; daptomycin",
            "MetaCyc: CPD-19319"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -765.89,
        "deltagerr": 9.39,
        "formula": "C72H98N17O26",
        "id": "cpd32795",
        "inchikey": "DOAKLVKFURWEDJ-RWDRXURGSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1617.664,
        "name": "Cubicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:82:11.71;1:87:12.16;1:89:11.25;1:97:2.98;1:98:3.77;1:100:4.21;1:102:3.41",
        "pkb": "1:73:9.59",
        "smiles": "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)[O-])C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-epiafzelechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-epiafzelechin; (2S,3S)-epiafzelechin",
            "MetaCyc: CPD-19099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.88,
        "deltagerr": 2.66,
        "formula": "C15H14O5",
        "id": "cpd32796",
        "inchikey": "RSYUFYQTACJFML-ZFWWWQNUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.273,
        "name": "(+)-epiafzelechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.15;1:17:10.81;1:18:9.73;1:19:14.06",
        "pkb": "1:16:-5.96;1:17:-5.38;1:18:-5.43;1:19:-3.28;1:20:-4.92",
        "smiles": "Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(hydroxylamino)benzoyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(hydroxylamino)benzoyloctanoate",
            "MetaCyc: CPD-19119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -48.04,
        "deltagerr": 1.25,
        "formula": "C16H23NO3",
        "id": "cpd32797",
        "inchikey": "UUSKXLWDKYIARK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.363,
        "name": "2-(hydroxylamino)benzoyloctanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:8.99;1:17:12.53;1:20:14.98",
        "pkb": "1:17:3.42;1:18:-7.58;1:19:-9.48;1:20:-2.85",
        "smiles": "CCCCCCCC(=O)CC(=O)c1ccccc1NO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-20070"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1418.77,
        "deltagerr": 13.38,
        "formula": "C105H173NO47P2",
        "id": "cpd32798",
        "inchikey": "PEKCGWVETOEGDP-YFNJDAGPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2263.448,
        "name": "alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
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        "abbreviation": "2,4,6-trinitrophenol hydride-Meisenheimer complex",
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        "abbreviation": "ent-cassa-12,15-dien-2-one",
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            "Name: ent-cassa-12,15-dien-2-one",
            "MetaCyc: CPD-20324"
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        "name": "ent-cassa-12,15-dien-2-one",
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        "source": "Primary Database"
    },
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        "abbreviation": "7,8-dihydroxyflavone",
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            "Name: 7,8-dihydroxyflavone",
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        "smiles": "O=c1cc(-c2ccccc2)oc2c(O)c([O-])ccc12",
        "source": "Primary Database"
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        "abbreviation": "dTDP-mycinose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-mycinose",
            "MetaCyc: CPD-15927"
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        "mass": 574.371,
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    {
        "abbreviation": "isorhamnetin 3-O-(6\"-O-feruloyl)-glucoside",
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            "Name: isorhamnetin 3-O-(6\"-O-feruloyl)-glucoside",
            "MetaCyc: CPD-14981"
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        "mass": 654.58,
        "name": "isorhamnetin 3-O-(6\"-O-feruloyl)-glucoside",
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        "source": "Primary Database"
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    {
        "abbreviation": "isourolithin B",
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        "aliases": [
            "Name: isourolithin B",
            "MetaCyc: CPD-20720"
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        "charge": 0,
        "comprised_of": null,
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        "name": "isourolithin B",
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        "smiles": "O=c1oc2ccccc2c2cc(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pyrroindomycin B",
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        "aliases": [
            "Name: pyrroindomycin B",
            "MetaCyc: CPD-20611"
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        "smiles": "CCC1CC2(C)C=C(C(=O)[O-])C(C)CC23NC(=O)C(=C3[O-])C(=O)C2(C)C(C=CC3C(OC4CC(OC5CC(C)(O)C(OC6CC(OC(=O)c7cc8c([nH]7)[nH]c7ccc(Cl)cc78)C([NH3+])C(C)O6)C(C)O5)C(C)CO4)CCCC32)CC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cytomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: cytomycin",
            "MetaCyc: CPD-17174"
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        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylserine (1-palmitoyl, 2-palmitoleoyl)",
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        "aliases": [
            "Name: phosphatidylserine (1-palmitoyl, 2-palmitoleoyl)",
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        "mass": 732.953,
        "name": "phosphatidylserine (1-palmitoyl, 2-palmitoleoyl)",
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        "abbreviation": "5,8,11,14-eicosatetraynoate",
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            "Name: 5,8,11,14-eicosatetraynoate; 5,8,11,14-eicosatetraynoic acid; 5,8,11,14-icosatetraynoate; eicosatetranoic acid; icosa-5,8,11,14-tetraynoic acid; octadehydroarachidonic acid",
            "MetaCyc: CPD-14769"
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        "abbreviation": "2,3,4,5-tetrabromo-1H-pyrrole",
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        "smiles": "Brc1[nH]c(Br)c(Br)c1Br",
        "source": "Primary Database"
    },
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        "abbreviation": "polymyxin B4",
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        "charge": 5,
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    },
    {
        "abbreviation": "beta-D-galactosamine 6-phosphate",
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        "abbreviation": "PTK-0796",
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            "MetaCyc: CPD-19265"
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        "abbreviation": "3-amino-3,6-dideoxy-alpha-D-glucopyranose",
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        "source": "Primary Database"
    },
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        "abbreviation": "5-methoxybenzimidazolyl cobamide",
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            "Name: 5-methoxybenzimidazolyl cobamide; Coalpha-[alpha-(5-methoxybenzimidazolyl)]-Cobeta-adenosylcobamide; adenosyl factor IIIm",
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        "pka": "1:75:14.70;1:83:12.23;1:85:1.81;1:106:13.95;1:107:12.82",
        "pkb": "1:75:-2.98;1:83:-3.87;1:102:3.94;1:103:-7.46;1:104:-1.05;1:106:-3.63;1:107:-3.85",
        "smiles": "COc1ccc2c(c1)[n+]1cn2[C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]3(C)C4=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+]%10[C@@](C)([C@@H]([C@@H]3CC(N)=O)N4[Co-3]68%101C[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7S)-7-(1H-Indol-3-ylmethyl)quinazolino[3,2-d][1,4]benzodiazepine-6,9(7H,14H)-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S)-7-(1H-Indol-3-ylmethyl)quinazolino[3,2-d][1,4]benzodiazepine-6,9(7H,14H)-dione; asperlicin D",
            "MetaCyc: CPD-17022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.74,
        "deltagerr": 4.59,
        "formula": "C25H18N4O2",
        "id": "cpd32816",
        "inchikey": "TTYFXJZDLYVOTG-QFIPXVFZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.443,
        "name": "(7S)-7-(1H-Indol-3-ylmethyl)quinazolino[3,2-d][1,4]benzodiazepine-6,9(7H,14H)-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:16.15;1:28:12.30",
        "pkb": "1:27:3.78;1:30:-7.59",
        "smiles": "O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2[C@H]1Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-L-fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-L-fucose",
            "MetaCyc: CPD-15619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -179.73,
        "deltagerr": 0.82,
        "formula": "C6H12O5",
        "id": "cpd32817",
        "inchikey": "PNNNRSAQSRJVSB-KCDKBNATSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "aldehydo-L-fucose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.58;1:9:12.31;1:10:13.29;1:11:14.59",
        "pkb": "1:7:-7.63;1:8:-3.05;1:9:-3.89;1:10:-3.61;1:11:-3.68",
        "smiles": "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)-DKP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)-DKP; 3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)-diketopiperazine; 3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)piperazine-2,5-dione",
            "MetaCyc: CPD-17046"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -82.07,
        "deltagerr": 3.53,
        "formula": "C32H42N8O15S2",
        "id": "cpd32818",
        "inchikey": "YJISLDWVIYDIOE-WGTGPSAHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 842.848,
        "name": "3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)-DKP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:10.66;1:40:10.03;1:45:3.82;1:47:3.23;1:51:2.07;1:53:1.48",
        "pkb": "1:33:8.94;1:34:9.46",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@]1(CO)NC(=O)[C@@](Cc2ccccc2)(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])NC1=O)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7beta-hydroxythalianol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7beta-hydroxythalianol",
            "MetaCyc: CPD-21322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.39,
        "deltagerr": 4.15,
        "formula": "C30H50O2",
        "id": "cpd32819",
        "inchikey": "XXYQDXFKXSZMJO-AVCSPELISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "7beta-hydroxythalianol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.50;1:32:19.55",
        "pkb": "1:31:-1.12;1:32:-0.52",
        "smiles": "CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudacetalate",
        "abstract_compound": null,
        "aliases": [
            "Name: illudacetalate; illudacetalic acid",
            "MetaCyc: CPD-20154"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -141.73,
        "deltagerr": 3.14,
        "formula": "C18H23O6",
        "id": "cpd32820",
        "inchikey": "RZSOTTOBLQOTKG-SJKOYZFVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.376,
        "name": "illudacetalate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.22",
        "pkb": "1:21:-3.86;1:22:-5.37;1:23:-4.38;1:24:-4.86",
        "smiles": "COc1c2c(c(C(=O)[O-])c3c1[C@H](OC)O[C@@H](OC)C3)CC(C)(C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-1a-methyl-7a-[(2E,6E)-farnesyl]-1a,2-dihydrooxireno[2,3-b]quinolin-7(7aH)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-1a-methyl-7a-[(2E,6E)-farnesyl]-1a,2-dihydrooxireno[2,3-b]quinolin-7(7aH)-one; aurachin C epoxide",
            "MetaCyc: CPD-15913"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.58,
        "deltagerr": 6.69,
        "formula": "C25H33NO3",
        "id": "cpd32821",
        "inchikey": "FORHHPRBEFTLRM-YEFHWUCQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.541,
        "name": "2-hydroxy-1a-methyl-7a-[(2E,6E)-farnesyl]-1a,2-dihydrooxireno[2,3-b]quinolin-7(7aH)-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.93",
        "pkb": "1:27:-8.34;1:28:-3.27;1:29:-4.44",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC12OC1(C)N(O)c1ccccc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxyanthrotainin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxyanthrotainin",
            "MetaCyc: CPD-17875"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -299.89,
        "deltagerr": 6.77,
        "formula": "C20H16NO10",
        "id": "cpd32822",
        "inchikey": "VAJSPRHHGMWTDK-YSSFQJQWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.347,
        "name": "5-hydroxyanthrotainin",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.59;1:22:8.88;1:23:5.09;1:24:7.65;1:25:14.13;1:29:12.75;1:30:10.20",
        "pkb": "1:22:-6.30;1:23:-6.35;1:24:-5.81;1:25:-3.72;1:28:-1.39;1:29:-4.08;1:30:-4.94",
        "smiles": "COc1cc(O)c2c(O)c3c(cc2c1)[C@H](O)[C@@]1(O)CC([O-])=C(C(N)=O)C(=O)[C@@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S,4S,7R)-3-hydroxy-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S,7R)-3-hydroxy-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium",
            "MetaCyc: CPD-14467"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H21N2O",
        "id": "cpd32823",
        "inchikey": "JUXRVSRUBIFVKE-CIGJXOAISA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.355,
        "name": "(2R,3S,4S,7R)-3-hydroxy-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:17.35;1:19:14.48",
        "pkb": "1:18:8.46;1:19:-3.03",
        "smiles": "C[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->6)-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->6)-D-glucopyranose; alpha-isomaltosyl-(1->3)-isomaltose",
            "MetaCyc: CPD-19462"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -290.64,
        "deltagerr": 1.24,
        "formula": "C24H42O21",
        "id": "cpd32824",
        "inchikey": "WUWPXNNUBKKWHD-ZPWXTSRPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.583,
        "name": "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->6)-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.56;1:32:14.06;1:33:13.62;1:34:13.05;1:35:12.62;1:36:12.26;1:37:11.87;1:38:11.19",
        "pkb": "1:31:-3.68;1:32:-3.68;1:33:-3.68;1:34:-3.94;1:35:-3.95;1:36:-3.95;1:37:-3.95;1:38:-4.39",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ergost-7-enol",
        "abstract_compound": null,
        "aliases": [
            "Name: ergost-7-enol",
            "MetaCyc: CPD-14893"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.38,
        "deltagerr": 6.92,
        "formula": "C28H48O",
        "id": "cpd32825",
        "inchikey": "PUGBZUWUTZUUCP-ZRKHGVCBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.687,
        "name": "ergost-7-enol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.36",
        "pkb": "1:29:-1.33",
        "smiles": "CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta-stemod-13(17)-en-19-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta-stemod-13(17)-en-19-ol; syn-stemod-13(17)-en-19-ol; syn-stemoden-19-ol",
            "MetaCyc: CPD-16679"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O",
        "id": "cpd32826",
        "inchikey": "MKQDLCAKPDXHKE-YDRVBMSGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "9beta-stemod-13(17)-en-19-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.59",
        "pkb": "1:21:-1.23",
        "smiles": "C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1[C@@](C)(CO)CCC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-gluconate; L-gluconic acid",
            "MetaCyc: CPD-14805"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd32827",
        "inchikey": "RGHNJXZEOKUKBD-KLVWXMOXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.149,
        "name": "L-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.09;1:8:15.87;1:9:12.59;1:10:14.22;1:11:13.36;1:12:3.39",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.65;1:10:-3.72;1:11:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-5-methylbenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-5-methylbenzaldehyde",
            "MetaCyc: CPD-18279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.71,
        "deltagerr": 0.77,
        "formula": "C8H8O2",
        "id": "cpd32828",
        "inchikey": "BTLHCFVCIGAAPF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.15,
        "name": "3-hydroxy-5-methylbenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.07",
        "pkb": "1:9:-7.13;1:10:-5.99",
        "smiles": "Cc1cc(O)cc(C=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "spongiadioxin B",
        "abstract_compound": null,
        "aliases": [
            "Name: spongiadioxin B",
            "MetaCyc: CPD-20604"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -19.38,
        "deltagerr": 6.17,
        "formula": "C12H3Br4O3",
        "id": "cpd32829",
        "inchikey": "OKZDDAYLOUDZAH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.778,
        "name": "spongiadioxin B",
        "notes": [
            "GC"
        ],
        "pka": "1:17:6.11",
        "pkb": "1:17:-7.44;1:18:-3.53;1:19:-4.27",
        "smiles": "[O-]c1c(Br)c(Br)cc2c1Oc1cc(Br)cc(Br)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3-lauroyl-4-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3-lauroyl-4-isovalerate",
            "MetaCyc: CPD-19027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.79,
        "deltagerr": 1.74,
        "formula": "C29H52O13",
        "id": "cpd32830",
        "inchikey": "ANYHHKFSRBHUQP-KDRVCDMJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.722,
        "name": "sucrose-3-lauroyl-4-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:15.00;1:31:14.47;1:32:13.39;1:35:13.92;1:36:12.49;1:37:11.89",
        "pkb": "1:30:-2.98;1:31:-2.98;1:32:-3.46;1:35:-3.69;1:36:-3.97;1:37:-4.04;1:38:-4.11;1:41:-4.71",
        "smiles": "CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(hydroxymethyl)-5-methylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(hydroxymethyl)-5-methylphenol",
            "MetaCyc: CPD-18277"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.08,
        "deltagerr": 0.73,
        "formula": "C8H10O2",
        "id": "cpd32831",
        "inchikey": "SDJQWNMVKBEBSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.166,
        "name": "3-(hydroxymethyl)-5-methylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.21;1:10:9.50",
        "pkb": "1:9:-2.80;1:10:-5.97",
        "smiles": "Cc1cc(O)cc(CO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a-xglc-HEX-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: a-xglc-HEX-1:5",
            "MetaCyc: A-XGLC-HEX-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32832",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a-xglc-HEX-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cinerulose A",
        "abstract_compound": null,
        "aliases": [
            "Name: cinerulose A",
            "MetaCyc: CPD-15810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.12,
        "deltagerr": 0.76,
        "formula": "C6H10O3",
        "id": "cpd32833",
        "inchikey": "COVKNBOLMSOOOY-NJGYIYPDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.143,
        "name": "cinerulose A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.02;1:8:12.44",
        "pkb": "1:7:-8.05;1:8:-3.92;1:9:-4.39",
        "smiles": "C[C@@H]1O[C@H](O)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,18-octadecane-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,18-octadecane-diol; octadecane-1,18-diol",
            "MetaCyc: CPD-17643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.84,
        "deltagerr": 1.6,
        "formula": "C18H38O2",
        "id": "cpd32834",
        "inchikey": "LUUFSCNUZAYHAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.497,
        "name": "1,18-octadecane-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:16.84;1:20:16.84",
        "pkb": "1:19:-1.69;1:20:-2.29",
        "smiles": "OCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-oxo-behenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-oxo-behenoyl-CoA; 22-oxo-docosanoyl-CoA",
            "MetaCyc: CPD-17633"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -66.84,
        "deltagerr": 2.87,
        "formula": "C43H72N7O18P3S",
        "id": "cpd32835",
        "inchikey": "DROSANFEMLESIE-GNSUAQHMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1100.059,
        "name": "22-oxo-behenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:12.61;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:54:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-hydroxy-prefusarin (open ring form)",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-hydroxy-prefusarin (open ring form)",
            "MetaCyc: CPD-18068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 262.33,
        "deltagerr": 2.39,
        "formula": "C22H33NO5",
        "id": "cpd32836",
        "inchikey": "XAQPTFWOZFYBOH-NXHKTFJCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.506,
        "name": "20-hydroxy-prefusarin (open ring form)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.70;1:23:19.02;1:24:15.99;1:25:16.86;1:26:15.04",
        "pkb": "1:24:-2.40;1:25:-1.96;1:26:-2.76;1:27:-4.90;1:28:-3.21",
        "smiles": "C/C=C(\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)CC(=O)NC(CO)CCO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimeric 9-hydroxyrubrofusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: dimeric 9-hydroxyrubrofusarin",
            "MetaCyc: CPD-18244"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -294.24,
        "deltagerr": 6.09,
        "formula": "C30H21O12",
        "id": "cpd32837",
        "inchikey": "LCBFEFFRVRCIQU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.497,
        "name": "dimeric 9-hydroxyrubrofusarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:8.47;1:34:9.41;1:35:6.99;1:36:6.39;1:37:10.60;1:38:14.33",
        "pkb": "1:33:-5.58;1:34:-5.58;1:35:-6.85;1:36:-6.85;1:37:-6.35;1:38:-6.35;1:39:-5.24;1:40:-4.63",
        "smiles": "COc1c(-c2c(OC)c(O)c3cc4oc(C)cc(=O)c4c(O)c3c2O)c(O)c2c([O-])c3c(=O)cc(C)oc3cc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one; gadusol",
            "MetaCyc: CPD-18772"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.81,
        "deltagerr": 1.81,
        "formula": "C8H11O6",
        "id": "cpd32838",
        "inchikey": "KENOUOLPKKQXMX-JGVFFNPUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.179,
        "name": "(4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.35;1:11:2.60;1:12:14.08;1:13:12.76",
        "pkb": "1:9:-3.12;1:10:-9.63;1:11:-8.22;1:12:-3.86;1:13:-3.79;1:14:-4.99",
        "smiles": "COC1=C([O-])[C@H](O)[C@](O)(CO)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hydroxy-2-naphthoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hydroxy-2-naphthoyl-CoA",
            "MetaCyc: CPD0-2531"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -397.93,
        "deltagerr": 2.35,
        "formula": "C32H38N7O18P3S",
        "id": "cpd32839",
        "inchikey": "ZHSLHXZSNOSMQG-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 933.67,
        "name": "1-hydroxy-2-naphthoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:9.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:41:-4.35",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iso-arabidopaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: iso-arabidopaldehyde",
            "MetaCyc: CPD-18133"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.87,
        "deltagerr": 1.73,
        "formula": "C9H5O5",
        "id": "cpd32840",
        "inchikey": "DHHVHVIUTWJSFR-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.135,
        "name": "iso-arabidopaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.07",
        "pkb": "1:10:-5.45;1:13:-8.91",
        "smiles": "O=C/C=C/c1ccc(C(=O)[O-])oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "agmatidine",
        "abstract_compound": null,
        "aliases": [
            "Name: agmatidine",
            "MetaCyc: CPD-18267"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -57.3,
        "deltagerr": 3.79,
        "formula": "C14H27N7O4",
        "id": "cpd32841",
        "inchikey": "NHQSDCRALZPVAJ-HJQYOEGKSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.412,
        "name": "agmatidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.79;1:23:13.94;1:24:12.66",
        "pkb": "1:15:-1.29;1:17:11.93;1:18:-0.65;1:20:11.02;1:22:-2.98;1:23:-3.66;1:24:-3.79",
        "smiles": "N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCCCCNC(N)=[NH2+])[nH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C90 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C90 dolichol phosphate; dolichol-18 phosphate",
            "MetaCyc: CPD-17831"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1641.78,
        "deltagerr": 10.16,
        "formula": "C90H147O4P",
        "id": "cpd32842",
        "inchikey": "ARQBBJRACAMIIX-DNHVWNSXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1324.123,
        "name": "C90 dolichol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:91:1.80;1:92:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(gamma-glutamylcysteine-S-yl)-bimane",
        "abstract_compound": null,
        "aliases": [
            "Name: (gamma-glutamylcysteine-S-yl)-bimane",
            "MetaCyc: CPD-21164"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -181.89,
        "deltagerr": 2.98,
        "formula": "C18H23N4O7S",
        "id": "cpd32843",
        "inchikey": "GDOCADMPVSPYIX-RYUDHWBXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 439.462,
        "name": "(gamma-glutamylcysteine-S-yl)-bimane",
        "notes": [
            "GC"
        ],
        "pka": "1:20:13.57;1:27:1.77;1:28:3.67",
        "pkb": "1:19:9.31;1:23:-1.85;1:24:-4.83",
        "smiles": "Cc1c(C)n2c(CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])c(C)c(=O)n2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "imG",
        "abstract_compound": null,
        "aliases": [
            "Name: imG; wyosine",
            "MetaCyc: CPD-15387"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.31,
        "deltagerr": 3.74,
        "formula": "C14H17N5O5",
        "id": "cpd32844",
        "inchikey": "JCZSFCLRSONYLH-RJNFYWFKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.319,
        "name": "imG",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.78;1:21:13.89;1:22:12.45",
        "pkb": "1:15:2.39;1:16:-1.83;1:20:-2.98;1:21:-3.67;1:22:-3.85;1:23:-6.78;1:24:-4.69",
        "smiles": "Cc1cn2c(=O)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n(C)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate; pseudomonate A",
            "MetaCyc: CPD0-2581"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -267.12,
        "deltagerr": 3.0,
        "formula": "C26H43O9",
        "id": "cpd32845",
        "inchikey": "MINDHVHHQZYEEK-DLURDGGASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 499.62,
        "name": "9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.32;1:29:4.83;1:31:14.60;1:32:13.10",
        "pkb": "1:27:-2.71;1:30:-6.81;1:31:-3.32;1:32:-3.58;1:34:-3.88;1:35:-4.49",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](CC2OC2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylethyl cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylethyl cyanide; 3-phenylpropanonitril; 3-phenylpropionitrile; benzenepropanenitrile",
            "MetaCyc: CPD-14673"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.34,
        "deltagerr": 4.99,
        "formula": "C9H9N",
        "id": "cpd32846",
        "inchikey": "ACRWYXSKEHUQDB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.177,
        "name": "2-phenylethyl cyanide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hexaprenyl-4-amino-5-methoxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hexaprenyl-4-amino-5-methoxybenzoate; 3-hexaprenyl-4-amino-5-methoxybenzoic acid; HMAB",
            "MetaCyc: CPD-15192"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 608.72,
        "deltagerr": 3.76,
        "formula": "C38H56NO3",
        "id": "cpd32847",
        "inchikey": "DNPLRSNKHVWUBM-FRICUITQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 574.865,
        "name": "3-hexaprenyl-4-amino-5-methoxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:18.76;1:41:4.49",
        "pkb": "1:39:2.24;1:42:-7.13",
        "smiles": "COc1cc(C(=O)[O-])cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyspheroidene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyspheroidene; spheroiden-2-ol",
            "MetaCyc: CPD-16859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 798.07,
        "deltagerr": 5.29,
        "formula": "C41H60O2",
        "id": "cpd32848",
        "inchikey": "IYSJCVOSCTVRGJ-FZFXUSNISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.924,
        "name": "2-hydroxyspheroidene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:13.62",
        "pkb": "1:42:-3.40;1:43:-4.16",
        "smiles": "COC(C)(C)C(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-solosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-solosamine",
            "MetaCyc: CPD-19698"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -525.89,
        "deltagerr": 1.78,
        "formula": "C22H29N4O19P2",
        "id": "cpd32849",
        "inchikey": "WAFROVLSXQEOIX-XXUJKASMSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 715.434,
        "name": "UDP-solosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:12.04;1:24:12.58;1:25:9.70;1:31:14.10;1:33:13.08;1:34:3.39;1:38:2.79;1:40:1.71",
        "pkb": "1:31:-3.66;1:33:-3.79",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](NC(=O)CCC(=O)C(=O)[O-])[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,14'-bihispidinyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,14'-bihispidinyl",
            "MetaCyc: CPD-20620"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -210.76,
        "deltagerr": 4.78,
        "formula": "C26H17O10",
        "id": "cpd32850",
        "inchikey": "FGWGTWIARJXADL-CLLRDSTBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 488.406,
        "name": "3,14'-bihispidinyl",
        "notes": [
            "GC"
        ],
        "pka": "1:27:6.75;1:28:12.91;1:29:12.31;1:30:8.93;1:31:9.53;1:32:7.47",
        "pkb": "1:27:-6.33;1:28:-6.28;1:29:-6.30;1:30:-6.35;1:31:-6.30;1:32:-6.18;1:33:-6.81;1:34:-7.43",
        "smiles": "O=c1cc([O-])cc(/C=C/c2cc(O)c(O)cc2-c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MIPC-D (t18:0/2,3-OH-26:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: MIPC-D (t18:0/2,3-OH-26:0); Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0); mannosylinositol phosphorylceramide D; mannosylinositol phosphorylceramide D (C26)",
            "MetaCyc: CPD-16396"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -692.72,
        "deltagerr": 4.55,
        "formula": "C56H109NO19P",
        "id": "cpd32851",
        "inchikey": "CDDZETQXNQBXOI-MKKPDJAXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1131.446,
        "name": "MIPC-D (t18:0/2,3-OH-26:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:57:12.70;1:62:11.76;1:63:13.37;1:64:13.78;1:67:13.04;1:68:14.77;1:69:12.27;1:71:1.84",
        "pkb": "1:62:-4.02;1:63:-3.65;1:64:-3.68;1:67:-3.65;1:68:-3.67;1:69:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3,4-tetrahydro-1-naphthalenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3,4-tetrahydro-1-naphthalenamine; 1-aminotetralin",
            "MetaCyc: CPD-14700"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 165.63,
        "deltagerr": 2.2,
        "formula": "C10H14N",
        "id": "cpd32852",
        "inchikey": "JRZGPXSSNPTNMA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.227,
        "name": "1,2,3,4-tetrahydro-1-naphthalenamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:9.55",
        "smiles": "[NH3+]C1CCCc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,5S)-hexane-2,5-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,5S)-hexane-2,5-diol; (2S,5S)-hexanediol",
            "MetaCyc: CPD-15522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.12,
        "deltagerr": 0.39,
        "formula": "C6H14O2",
        "id": "cpd32853",
        "inchikey": "OHMBHFSEKCCCBW-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.175,
        "name": "(2S,5S)-hexane-2,5-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.36;1:8:15.97",
        "pkb": "1:7:-2.51;1:8:-2.51",
        "smiles": "C[C@H](O)CC[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bryostatin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: bryostatin 1",
            "MetaCyc: CPD-21475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -432.67,
        "deltagerr": 6.37,
        "formula": "C47H68O17",
        "id": "cpd32854",
        "inchikey": "MJQUEDHRCUIRLF-TVIXENOKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 905.044,
        "name": "bryostatin 1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:48:14.34;1:50:15.05;1:55:11.58;1:56:10.59",
        "pkb": "1:48:-3.03;1:50:-2.84;1:52:-6.81;1:55:-4.32;1:56:-4.71;1:60:-3.83;1:63:-4.32;1:64:-4.80",
        "smiles": "CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenylarsenious oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: phenylarsenious oxide",
            "MetaCyc: CPD-19602"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5AsO",
        "id": "cpd32855",
        "inchikey": "BQVCCPGCDUSGOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.026,
        "name": "phenylarsenious oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-7.83",
        "smiles": "O=[As]c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin B2",
            "MetaCyc: CPD-19371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -465.71,
        "deltagerr": 4.87,
        "formula": "C38H62N4O16",
        "id": "cpd32856",
        "inchikey": "MEYZYGMYMLNUHJ-GRBZRLRSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 830.925,
        "name": "tunicamycin B2",
        "notes": [
            "GC"
        ],
        "pka": "1:39:11.92;1:40:12.41;1:41:9.70;1:48:13.10;1:49:14.58;1:50:14.02;1:52:13.47;1:53:12.77",
        "pkb": "1:48:-3.60;1:49:-3.63;1:50:-3.52;1:52:-3.67;1:53:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hexadecanoyl-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-palmitoyl-sn-glycerol 3-phosphate",
            "MetaCyc: CPD-17276"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -343.45,
        "deltagerr": 1.49,
        "formula": "C19H37O7P",
        "id": "cpd32857",
        "inchikey": "LPQBQFLKBCPNAV-GOSISDBHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 408.471,
        "name": "2-hexadecanoyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.58;1:22:1.32;1:23:6.35",
        "pkb": "1:20:-2.98;1:21:-7.05",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: methanediol",
            "MetaCyc: CPD-19231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.38,
        "deltagerr": 0.27,
        "formula": "CH4O2",
        "id": "cpd32858",
        "inchikey": "CKFGINPQOCXMAZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 48.041,
        "name": "methanediol",
        "notes": [
            "GC"
        ],
        "pka": "1:2:13.48;1:3:15.62",
        "pkb": "1:2:-3.33;1:3:-3.33",
        "smiles": "OCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omphadiol",
        "abstract_compound": null,
        "aliases": [
            "Name: omphadiol",
            "MetaCyc: CPD-20163"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.39,
        "deltagerr": 4.37,
        "formula": "C15H26O2",
        "id": "cpd32859",
        "inchikey": "BFAVGMXYYRUDRR-CLMGUBIUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.369,
        "name": "omphadiol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:19.66",
        "pkb": "1:16:-0.32;1:17:-0.95",
        "smiles": "CC1(C)C[C@H]2[C@@H](CC[C@@]2(C)O)[C@]2(C)C[C@@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-benzenedialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-benzenedialdehyde; 1,4-benzenedicarbaldehyde; 1,4-benzenedicarboxaldehyde; 1,4-phthalaldehyde; terephthalaldehyde",
            "MetaCyc: CPD-19226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.18,
        "deltagerr": 0.74,
        "formula": "C8H6O2",
        "id": "cpd32860",
        "inchikey": "KUCOHFSKRZZVRO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.134,
        "name": "1,4-benzenedialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.82;1:10:-7.46",
        "smiles": "O=Cc1ccc(C=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-15427"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 616.74,
        "deltagerr": 6.81,
        "formula": "C69H113NO17P2",
        "id": "cpd32861",
        "inchikey": "UUCCUHBMBRNBLG-ZZQCAVOXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1290.596,
        "name": "beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:70:11.92;1:72:14.98;1:74:13.55;1:75:14.40;1:76:13.04;1:77:12.45;1:79:3.17;1:80:1.73",
        "pkb": "1:72:-2.98;1:74:-3.65;1:75:-3.53;1:76:-3.68;1:77:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-diaponeurosporen-1,1-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-diaponeurosporen-1,1-diol",
            "MetaCyc: CPD-20649"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 134.61,
        "deltagerr": 5.39,
        "formula": "C30H42O2",
        "id": "cpd32862",
        "inchikey": "NMFPDKABGIEWJX-ORIYTCASSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.661,
        "name": "4,4'-diaponeurosporen-1,1-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:11.85;1:32:13.83",
        "pkb": "1:31:-4.04;1:32:-4.04",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-N,N-dimethylamino-4-oxo-2,3,6-trideoxy-alpha-L-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-N,N-dimethylamino-4-oxo-2,3,6-trideoxy-alpha-L-glucose",
            "MetaCyc: CPD-14682"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -590.79,
        "deltagerr": 3.03,
        "formula": "C18H28N3O13P2",
        "id": "cpd32863",
        "inchikey": "JFYPCDSRMOHQMH-XWSJDDSLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.379,
        "name": "dTDP-3-N,N-dimethylamino-4-oxo-2,3,6-trideoxy-alpha-L-glucose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.11;1:19:9.96;1:22:14.01;1:27:3.18;1:29:1.74",
        "pkb": "1:20:7.32;1:22:-3.24;1:31:-5.15;1:32:-4.24",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "71-dihydroxychlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: 71-dihydroxychlorophyllide a",
            "MetaCyc: CPD-19759"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H32MgN4O7",
        "id": "cpd32864",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.965,
        "name": "71-dihydroxychlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:30:13.79;1:41:3.91;1:43:11.69;1:44:12.61",
        "pkb": "1:42:-8.19;1:43:-4.09;1:44:-4.09;1:45:-7.13",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C(O)O)c(CC)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=C3[C@@H](CCC(=O)[O-])[C@H](C)C(=C2)N3~1)[C@@H](C(=O)OC)C5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8eLeg5Ac7Ac",
        "abstract_compound": null,
        "aliases": [
            "Name: 8eLeg5Ac7Ac; CMP-5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonate; CMP-5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic acid; CMP-diacetamido-8-epilegionaminic acid",
            "MetaCyc: CPD-18464"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -568.4,
        "deltagerr": 3.26,
        "formula": "C22H32N5O15P",
        "id": "cpd32865",
        "inchikey": "XTZJKGIMUFZFBV-QAEQFDFKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 637.493,
        "name": "8eLeg5Ac7Ac",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:12.33;1:25:12.85;1:31:14.53;1:32:13.94;1:33:13.28;1:35:3.02;1:38:1.41",
        "pkb": "1:26:4.15;1:31:-3.10;1:32:-3.66;1:33:-3.79",
        "smiles": "CC(=O)N[C@@H]([C@H](C)O)[C@@H]1O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ammonyx AO",
        "abstract_compound": null,
        "aliases": [
            "Name: Ammonyx AO; Ammonyx LO; Aromox DMCD; Conco XAL; Empigen OB; dodecyldimethylamine N-oxide; dodecyldimethylamine oxide; imethylauroylamine oxide; lauramine oxide; lauryldimethylamine N-oxide; lauryldimethylamine oxide",
            "MetaCyc: CPD-14531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H31NO",
        "id": "cpd32866",
        "inchikey": "SYELZBGXAIXKHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.405,
        "name": "Ammonyx AO",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:4.17",
        "smiles": "CCCCCCCCCCCC[N+](C)(C)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxydodecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxydodecanoyl-CoA; (R)-3-hydroxydodecanoyl-CoA; D-3-hydroxydodecanoyl-CoA",
            "MetaCyc: CPD-14918"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -269.0,
        "deltagerr": 2.18,
        "formula": "C33H54N7O18P3S",
        "id": "cpd32867",
        "inchikey": "IJFLXRCJWPKGKJ-IGYWURMESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.807,
        "name": "(3R)-3-hydroxydodecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:44:-3.87",
        "smiles": "CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione; kifunensine",
            "MetaCyc: CPD-20275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -195.88,
        "deltagerr": 1.9,
        "formula": "C8H12N2O6",
        "id": "cpd32868",
        "inchikey": "OIURYJWYVIAOCW-PQMKYFCFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.193,
        "name": "(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:6:12.68;1:9:9.94;1:11:15.61;1:12:14.08;1:13:15.00;1:14:13.50",
        "pkb": "1:11:-2.80;1:12:-3.49;1:13:-3.63;1:14:-3.62;1:15:-3.81",
        "smiles": "O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-fluorobiphenyl-4-yl)propanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-fluorobiphenyl-4-yl)propanoic acid; 2-fluoro--methyl-(1,1'-biphenyl)-4-acetic acid; 3-fluoro-4-phenylhydratropic acid; flurbiprofen",
            "MetaCyc: CPD-20613"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.15,
        "deltagerr": 1.21,
        "formula": "C15H12FO2",
        "id": "cpd32869",
        "inchikey": "SYTBZMRGLBWNTM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.265,
        "name": "2-(2-fluorobiphenyl-4-yl)propanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.42",
        "pkb": "",
        "smiles": "CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17859"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -145.01,
        "deltagerr": 5.16,
        "formula": "C63H107NO9P",
        "id": "cpd32870",
        "inchikey": "RZQSDUWHLKNYCN-IALUWDDISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1053.513,
        "name": "N-acetyl-alpha-D-glucosaminyl-(C55 omega-saturated dolichyl phosphate)",
        "notes": [
            "GC"
        ],
        "pka": "1:64:12.37;1:65:14.87;1:67:13.04;1:68:14.20;1:69:1.63",
        "pkb": "1:65:-2.98;1:66:-1.57;1:67:-3.63;1:68:-3.52;1:72:-4.54",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OCCC(C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hexyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexyl acetate; acidic acid hexyl ester; capryl acetate; hexyl acetate; n-hexyl acetate",
            "MetaCyc: CPD-19627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.47,
        "deltagerr": 0.64,
        "formula": "C8H16O2",
        "id": "cpd32871",
        "inchikey": "AOGQPLXWSUTHQB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.213,
        "name": "1-hexyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-6.99",
        "smiles": "CCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid IIB",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid IIB",
            "MetaCyc: CPD-17524"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1037.84,
        "deltagerr": 7.03,
        "formula": "C89H167N3O27P2",
        "id": "cpd32872",
        "inchikey": "AIDCPEIJXINNKW-MVRMDACESA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1773.25,
        "name": "lipid IIB",
        "notes": [
            "GC"
        ],
        "pka": "1:91:11.81;1:92:12.26;1:103:13.25;1:104:12.67;1:106:1.02;1:107:6.23;1:109:1.69",
        "pkb": "1:90:8.79;1:103:-3.65;1:104:-3.95",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide-lipid A (Salmonella typhimurium)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide-lipid A (Salmonella typhimurium)",
            "MetaCyc: CPD-21537"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -3247.13,
        "deltagerr": 18.96,
        "formula": "C163H283N3O88P4",
        "id": "cpd32873",
        "inchikey": "IVXQMJFHNMCXLB-JVFDMLFBSA-D",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3816.891,
        "name": "core oligosaccharide-lipid A (Salmonella typhimurium)",
        "notes": [
            "GC"
        ],
        "pka": "1:213:1.46;1:214:5.62;1:216:0.97;1:217:5.17;1:218:0.14;1:220:6.01;1:222:0.59;1:223:6.51",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced coenzyme F420-7",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced coenzyme F420-7; reduced factor F420-7",
            "MetaCyc: CPD-19645"
        ],
        "charge": -9,
        "comprised_of": null,
        "deltag": -1196.08,
        "deltagerr": 6.11,
        "formula": "C54H64N10O33P",
        "id": "cpd32874",
        "inchikey": "IUPQMHDSCNSWML-VVWODWFVSA-E",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1412.12,
        "name": "reduced coenzyme F420-7",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:80:4.40;1:82:3.27;1:84:3.51;1:86:4.02;1:88:3.00;1:90:2.64;1:92:3.74;1:95:1.74",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,9,13,17,21-pentamethyldocosa-2,4,6,8,10,12,16,20-octaenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,9,13,17,21-pentamethyldocosa-2,4,6,8,10,12,16,20-octaenal",
            "MetaCyc: CPD-21215"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 147.83,
        "deltagerr": 4.0,
        "formula": "C27H38O",
        "id": "cpd32875",
        "inchikey": "MBZAXTZUZBZEJB-VDKURXKDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.597,
        "name": "4,9,13,17,21-pentamethyldocosa-2,4,6,8,10,12,16,20-octaenal",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:28:-4.30",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-3-methylbenzyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-3-methylbenzyl alcohol",
            "MetaCyc: CPD-18289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.08,
        "deltagerr": 0.73,
        "formula": "C8H10O2",
        "id": "cpd32876",
        "inchikey": "HSKGHUJMBLYPDO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.166,
        "name": "4-hydroxy-3-methylbenzyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.24;1:10:9.84",
        "pkb": "1:9:-2.77;1:10:-5.95",
        "smiles": "Cc1cc(CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide; anthrotainin",
            "MetaCyc: CPD-17872"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -260.05,
        "deltagerr": 6.77,
        "formula": "C20H16NO9",
        "id": "cpd32877",
        "inchikey": "GGZDRHOURJKTDH-UXHICEINSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.348,
        "name": "(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.59;1:22:8.91;1:23:5.18;1:24:7.71;1:28:13.84;1:29:10.30",
        "pkb": "1:22:-6.30;1:23:-6.30;1:24:-5.80;1:27:-1.39;1:28:-3.69;1:29:-4.90;1:30:-4.84",
        "smiles": "COc1cc(O)c2c(O)c3c(cc2c1)C[C@@]1(O)CC([O-])=C(C(N)=O)C(=O)[C@@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-deoxydaunorubicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-deoxydaunorubicin",
            "MetaCyc: CPD-15791"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 38.33,
        "deltagerr": 5.79,
        "formula": "C27H30NO9",
        "id": "cpd32878",
        "inchikey": "ZCLQMQOBRBUQOR-GRRPPOEGSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.535,
        "name": "12-deoxydaunorubicin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.53;1:30:13.68;1:32:7.68;1:34:12.75",
        "pkb": "1:28:9.61;1:30:-3.40;1:32:-5.76;1:34:-3.76;1:35:-4.84;1:36:-5.41;1:37:-4.23",
        "smiles": "COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@@H](O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (1-palmitoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (1-palmitoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18361"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -390.54,
        "deltagerr": 2.88,
        "formula": "C38H72O10P",
        "id": "cpd32879",
        "inchikey": "NOFOTAHTYLXZNV-FDNYJNFKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 719.955,
        "name": "phosphatidylglycerol (1-palmitoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:15.57;1:40:13.64;1:44:1.89",
        "pkb": "1:39:-2.97;1:40:-3.39;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-epi-12-oxojasmonoyl-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-epi-12-oxojasmonoyl-L-phenylalanine; (+)-7-iso-12-oxojasmonoyl-L-phenylalanine; (+)-7-iso-12CHO-JA-Phe",
            "MetaCyc: CPD-19819"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -91.0,
        "deltagerr": 1.4,
        "formula": "C21H24NO5",
        "id": "cpd32880",
        "inchikey": "FPGMVYIZWKAKJH-QLAVEODCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.424,
        "name": "(+)-7-epi-12-oxojasmonoyl-L-phenylalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:18.12;1:22:14.07;1:27:3.97",
        "pkb": "1:23:-6.90;1:24:-7.60;1:25:-1.20",
        "smiles": "O=CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3-O-beta-gentiobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 3-O-beta-gentiobioside; kaempferol-3-gentiobioside",
            "MetaCyc: CPD-14847"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -454.56,
        "deltagerr": 4.43,
        "formula": "C27H29O16",
        "id": "cpd32881",
        "inchikey": "BITPRCODIALMOV-DEFKTLOSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.524,
        "name": "kaempferol 3-O-beta-gentiobioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:8.64;1:30:6.37;1:31:7.87;1:33:13.19;1:35:13.93;1:36:14.80;1:37:12.49;1:38:11.94",
        "pkb": "1:29:-6.41;1:30:-7.70;1:31:-6.40;1:33:-3.65;1:35:-3.68;1:36:-3.68;1:37:-3.95;1:38:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-3-methylhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3-methylhexanoate",
            "MetaCyc: CPD-21072"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.92,
        "deltagerr": 0.48,
        "formula": "C7H13O3",
        "id": "cpd32882",
        "inchikey": "RGRNSTGIHROKJB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.178,
        "name": "3-hydroxy-3-methylhexanoate",
        "notes": [
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        ],
        "pka": "1:9:4.76;1:10:15.08",
        "pkb": "1:10:-2.89",
        "smiles": "CCCC(C)(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta-acetoxyprobotryan-15-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta-acetoxyprobotryan-15-one",
            "MetaCyc: CPD-20929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H26O4",
        "id": "cpd32883",
        "inchikey": "LMMLVOPKRPUORW-HHCBPKPFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.39,
        "name": "4beta-acetoxyprobotryan-15-one",
        "notes": [
            "GC"
        ],
        "pka": "1:20:13.73",
        "pkb": "1:18:-6.89;1:19:-7.64;1:20:-3.35",
        "smiles": "CC(=O)O[C@H]1C[C@@H](C)[C@@H]2CC(=O)[C@@]3(C)CC(C)(C)[C@H]1[C@]23O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide; echinosporin",
            "MetaCyc: CPD-17903"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9NO5",
        "id": "cpd32884",
        "inchikey": "OXSZHYWOGQJUST-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.185,
        "name": "4-hydroxy-3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.00;1:14:11.69",
        "pkb": "1:12:-1.10;1:13:-7.59;1:14:-4.25",
        "smiles": "NC(=O)C1=CC2C3C=CC2(O)C(=O)OC3O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,14E,18E)-lycopatriene",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,14E,18E)-lycopatriene",
            "MetaCyc: CPD-20658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 108.86,
        "deltagerr": 2.69,
        "formula": "C40H76",
        "id": "cpd32885",
        "inchikey": "YFTFJUGGUKHGMJ-PQPPKSKMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 557.04,
        "name": "(2E,14E,18E)-lycopatriene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha,beta-D-trehalose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha,beta-D-trehalose 6-phosphate; alpha,beta-trehalose 6-phosphate",
            "MetaCyc: CPD-16162"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd32886",
        "inchikey": "LABSPYBHMPDTEL-BTLHAWITSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.263,
        "name": "alpha,beta-D-trehalose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.04;1:15:14.46;1:16:13.49;1:17:12.99;1:18:12.43;1:19:11.91;1:20:1.22;1:22:6.25",
        "pkb": "1:14:-3.65;1:15:-3.65;1:16:-3.68;1:17:-3.68;1:18:-3.95;1:19:-3.95",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8-ethyl-71,71-dihydroxy-12-methylbacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8-ethyl-71,71-dihydroxy-12-methylbacteriochlorophyllide c",
            "MetaCyc: CPD-19769"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H34MgN4O6",
        "id": "cpd32887",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.971,
        "name": "(31R)-8-ethyl-71,71-dihydroxy-12-methylbacteriochlorophyllide c",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.23;1:39:14.88;1:42:4.11;1:43:13.72;1:44:11.73",
        "pkb": "1:39:-2.86;1:40:-7.66;1:43:-4.10;1:44:-4.10",
        "smiles": "CCc1c(C(O)O)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c([C@@H](C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)[O-])C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-N-acetyl-tunicaminyl-uracil",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-N-acetyl-tunicaminyl-uracil; N-acetyl-D-glucosaminyl-N-acetyl-tunicaminyl-uracil",
            "MetaCyc: CPD-19365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.29,
        "deltagerr": 1.71,
        "formula": "C25H38N4O16",
        "id": "cpd32888",
        "inchikey": "QOPXETCBORBLIL-BQWTVJSKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.592,
        "name": "GlcNAc-N-acetyl-tunicaminyl-uracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:11.77;1:27:12.20;1:28:9.70;1:35:12.97;1:36:13.39;1:38:13.99;1:39:14.56;1:40:12.59",
        "pkb": "1:35:-3.60;1:36:-3.63;1:38:-3.52;1:39:-3.67;1:40:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CC(O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP group",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP group",
            "MetaCyc: CMP-GROUP"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H13N3O8P",
        "id": "cpd32889",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.191,
        "name": "CMP group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10,2'-dihydroxy-4'-methoxy-isoflav-8-ene-7-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,2'-dihydroxy-4'-methoxy-isoflav-8-ene-7-one",
            "MetaCyc: CPD-17503"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.63,
        "deltagerr": 3.65,
        "formula": "C16H18O5",
        "id": "cpd32890",
        "inchikey": "XMRJIGCECGGEGX-VQVVDHBBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.315,
        "name": "10,2'-dihydroxy-4'-methoxy-isoflav-8-ene-7-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.90;1:18:9.76;1:19:13.47",
        "pkb": "1:17:-7.26;1:18:-5.49;1:19:-3.47;1:20:-4.54;1:21:-5.14",
        "smiles": "COc1ccc([C@@H]2COC3=CC(=O)CCC3(O)C2)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-6-sulfo-D-fructose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-6-sulfo-D-fructose 1-phosphate; 6-deoxy-6-sulfofructose 1-phosphate; 6-deoxy-6-sulphofructose 1-phosphate",
            "MetaCyc: CPD-16502"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -513.92,
        "deltagerr": 1.47,
        "formula": "C6H10O11PS",
        "id": "cpd32891",
        "inchikey": "IZVMCURFIBVEOJ-VRPWFDPXSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.172,
        "name": "6-deoxy-6-sulfo-D-fructose 1-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.20;1:8:12.77;1:9:10.30;1:10:1.16;1:12:6.19;1:13:-1.24",
        "pkb": "1:7:-3.67;1:8:-4.03;1:9:-4.88;1:17:-4.42",
        "smiles": "O=P([O-])([O-])OCC1(O)O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butyl propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: butyl propanoate",
            "MetaCyc: CPD-19956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.31,
        "deltagerr": 0.58,
        "formula": "C7H14O2",
        "id": "cpd32892",
        "inchikey": "BTMVHUNTONAYDX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.186,
        "name": "butyl propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-7.03",
        "smiles": "CCCCOC(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoyl-CoA; C40-hydroxyphthioceranyl-CoA",
            "MetaCyc: CPD-18705"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 327.68,
        "deltagerr": 4.13,
        "formula": "C61H110N7O18P3S",
        "id": "cpd32893",
        "inchikey": "UJYZEIGZFVVIPP-KFYUHANPSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1354.557,
        "name": "(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:71:12.61;1:75:0.92;1:77:5.94;1:78:0.83;1:80:3.27",
        "pkb": "1:65:4.89;1:66:-7.46;1:67:-1.06;1:71:-3.87",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dibromobenzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dibromobenzene-1,2-diol; 3,5-dibromocatechol",
            "MetaCyc: CPD-20594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.34,
        "deltagerr": 2.84,
        "formula": "C6H4Br2O2",
        "id": "cpd32894",
        "inchikey": "PSHYJLFHLSZNLM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.904,
        "name": "3,5-dibromobenzene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:11.28;1:10:7.75",
        "pkb": "1:9:-6.96;1:10:-7.31",
        "smiles": "Oc1cc(Br)cc(Br)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,8,9,10-tetrahydroxy-urolithin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8,9,10-tetrahydroxy-urolithin; urolithin M6",
            "MetaCyc: CPD-20713"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -155.25,
        "deltagerr": 3.08,
        "formula": "C13H7O6",
        "id": "cpd32895",
        "inchikey": "LGXFTZDSEIQMMP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.203,
        "name": "3,8,9,10-tetrahydroxy-urolithin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:7.03;1:15:8.79;1:16:13.40;1:17:7.79",
        "pkb": "1:14:-7.24;1:15:-7.24;1:16:-6.73;1:17:-7.36;1:18:-7.06",
        "smiles": "O=c1oc2cc(O)ccc2c2c([O-])c(O)c(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-dichloropyrrol-2-yl 2,6-dihydroxyphenyl",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-dichloropyrrol-2-yl 2,6-dihydroxyphenyl; pyoluteorin",
            "MetaCyc: CPD-17024"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -20.59,
        "deltagerr": 2.55,
        "formula": "C11H6Cl2NO3",
        "id": "cpd32896",
        "inchikey": "JPGWTZORMBTNMF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.087,
        "name": "4,5-dichloropyrrol-2-yl 2,6-dihydroxyphenyl",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.69;1:15:8.23;1:16:6.93",
        "pkb": "1:15:-6.92;1:16:-6.92;1:17:-8.09",
        "smiles": "O=C(c1cc(Cl)c(Cl)[nH]1)c1c([O-])cccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2S)-tranylcypromine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2S)-tranylcypromine",
            "MetaCyc: CPD-17678"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 143.18,
        "deltagerr": 1.68,
        "formula": "C9H12N",
        "id": "cpd32897",
        "inchikey": "AELCINSCMGFISI-DTWKUNHWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.193,
        "name": "(1R,2S)-tranylcypromine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:9.62",
        "smiles": "[NH3+][C@@H]1C[C@H]1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-oxoproline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-5-oxoproline",
            "MetaCyc: CPD-16876"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.9,
        "deltagerr": 0.73,
        "formula": "C5H6NO4",
        "id": "cpd32898",
        "inchikey": "XWXRVFUXLXYGHK-RXMQYKEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.107,
        "name": "2-hydroxy-5-oxoproline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.09;1:9:2.93;1:10:11.93",
        "pkb": "1:7:-3.04;1:10:-4.58",
        "smiles": "O=C1CC[C@@](O)(C(=O)[O-])N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glandicoline A",
        "abstract_compound": null,
        "aliases": [
            "Name: glandicoline A",
            "MetaCyc: CPD-17389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H21N5O3",
        "id": "cpd32899",
        "inchikey": "IQKCBJLWCVXJOG-CXUHLZMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.44,
        "name": "glandicoline A",
        "notes": [
            "GC"
        ],
        "pka": "1:23:13.83;1:25:10.87;1:26:10.48;1:28:7.76",
        "pkb": "1:24:6.03;1:25:-0.24;1:28:-5.47;1:29:-1.74;1:30:-7.53",
        "smiles": "C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)NC31Nc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-pyridyl)ethanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-pyridyl)ethanesulfonate",
            "MetaCyc: CPD0-2544"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.75,
        "deltagerr": 1.59,
        "formula": "C7H8NO3S",
        "id": "cpd32900",
        "inchikey": "RGIIAYDCZSXHGL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.205,
        "name": "2-(4-pyridyl)ethanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:-1.31",
        "pkb": "1:8:5.05",
        "smiles": "O=S(=O)([O-])CCc1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-oxo-L-proline 2-naphthylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-oxo-L-proline 2-naphthylamide; N-naphthalen-2-yl-5-oxo-L-prolinamide; N-pyroglutamyl-2-aminonaphthalene; pyrrolidonyl-beta-naphthylamide",
            "MetaCyc: CPD-20655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 122.06,
        "deltagerr": 1.51,
        "formula": "C15H14N2O2",
        "id": "cpd32901",
        "inchikey": "BZEPQNMASTUAMY-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.288,
        "name": "5-oxo-L-proline 2-naphthylamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.39;1:17:11.57",
        "pkb": "1:18:-2.19;1:19:-6.65",
        "smiles": "O=C1CC[C@@H](C(=O)Nc2ccc3ccccc3c2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fervenulin",
        "abstract_compound": null,
        "aliases": [
            "Name: fervenulin",
            "MetaCyc: CPD-21058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.73,
        "deltagerr": 2.8,
        "formula": "C7H9N5O2",
        "id": "cpd32902",
        "inchikey": "FDHIQBGBHOFNJJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.18,
        "name": "fervenulin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.63",
        "pkb": "1:8:-2.24;1:14:-9.30",
        "smiles": "CN1C(=O)C2N=CN=NC2N(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-methylpropanoyl]-L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-methylpropanoyl]-L-valine; dapdiamide A",
            "MetaCyc: CPD-17539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.89,
        "deltagerr": 1.36,
        "formula": "C12H20N4O5",
        "id": "cpd32903",
        "inchikey": "JAGLEOBXISHNNM-BRUQVKLWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.314,
        "name": "N-[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-methylpropanoyl]-L-valine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.95;1:15:15.29;1:16:13.38;1:21:3.60",
        "pkb": "1:13:7.42;1:17:-0.22;1:18:-3.22",
        "smiles": "CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dichloropyridine-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dichloropyridine-2,5-dione",
            "MetaCyc: CPD-16809"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.05,
        "deltagerr": 1.6,
        "formula": "C5HCl2NO2",
        "id": "cpd32904",
        "inchikey": "NJDNYRDNVPDTJX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.974,
        "name": "3,6-dichloropyridine-2,5-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:8:-6.87",
        "smiles": "O=C1C=C(Cl)C(=O)N=C1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-15545"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C141H232NO81P3R",
        "id": "cpd32905",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:142:11.69;1:179:12.92;1:180:12.49;1:184:12.13;1:185:1.00;1:187:1.82;1:189:6.13;1:190:3.18",
        "pkb": "1:179:-3.95;1:180:-3.95;1:184:-3.97",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O*O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](CO)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ala-Val",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanyl-L-valine",
            "MetaCyc: CPD-18228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 41.45,
        "deltagerr": 0.76,
        "formula": "C8H16N2O3",
        "id": "cpd32906",
        "inchikey": "LIWMQSWFLXEGMA-WDSKDSINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.226,
        "name": "Ala-Val",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.76;1:13:3.89",
        "pkb": "1:9:8.39;1:11:-3.91",
        "smiles": "CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butyl benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: butyl benzoate",
            "MetaCyc: CPD-19955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.04,
        "deltagerr": 0.96,
        "formula": "C11H14O2",
        "id": "cpd32907",
        "inchikey": "XSIFPSYPOVKYCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.23,
        "name": "butyl benzoate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:12:-6.89",
        "smiles": "CCCCOC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3-decanoyl-4-isoveleroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3-decanoyl-4-isoveleroyl-3'-isovalerate",
            "MetaCyc: CPD-19055"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.68,
        "deltagerr": 2.16,
        "formula": "C32H56O14",
        "id": "cpd32908",
        "inchikey": "QZMOYTNIBYYCJU-HJSAGUBHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 664.786,
        "name": "sucrose-3-decanoyl-4-isoveleroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:14.96;1:34:14.39;1:35:13.57;1:39:12.91;1:40:12.21",
        "pkb": "1:33:-2.98;1:34:-2.98;1:35:-3.46;1:39:-3.70;1:40:-3.97;1:41:-3.98;1:45:-4.60;1:46:-5.35",
        "smiles": "CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzadione",
        "abstract_compound": null,
        "aliases": [
            "Name: oryzadione",
            "MetaCyc: CPD-20419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H28O3",
        "id": "cpd32909",
        "inchikey": "QIWFJOONKZIJEL-JAFGCQSDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "oryzadione",
        "notes": [
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        ],
        "pka": "1:10:19.08",
        "pkb": "1:22:-8.69;1:23:-4.23",
        "smiles": "CC1(C)C(=O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C1(C)OC13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptadecanal",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-14719"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.75,
        "deltagerr": 1.33,
        "formula": "C17H34O",
        "id": "cpd32910",
        "inchikey": "PIYDVAYKYBWPPY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.455,
        "name": "heptadecanal",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.93",
        "pkb": "1:18:-6.94",
        "smiles": "CCCCCCCCCCCCCCCCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-2,4,6-trimethyl-tetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-2,4,6-trimethyl-tetracosanoate; C27-mycolipanolate; C27-mycolipanolic acid",
            "MetaCyc: CPD-18595"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 436.14,
        "deltagerr": 2.05,
        "formula": "C27H53O3",
        "id": "cpd32911",
        "inchikey": "VTRDVUCVCDPGAI-CQJMVLFOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.714,
        "name": "3-hydroxy-2,4,6-trimethyl-tetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:14.73;1:29:4.79",
        "pkb": "1:28:-3.04",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-ionylideneacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-ionylideneacetate; alpha-ionylideneacetic acid",
            "MetaCyc: CPD-20088"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -11.44,
        "deltagerr": 1.34,
        "formula": "C15H21O2",
        "id": "cpd32912",
        "inchikey": "ORMSPYIOCROMQP-PNARZHDTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.33,
        "name": "alpha-ionylideneacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.96",
        "pkb": "",
        "smiles": "CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-carboxy-6-oxo-hepta-2,4-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-carboxy-6-oxo-hepta-2,4-dienoate",
            "MetaCyc: CPD-19405"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -137.54,
        "deltagerr": 0.72,
        "formula": "C8H6O6",
        "id": "cpd32913",
        "inchikey": "OZAOLWOHTADJOT-ZIMISOLQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.132,
        "name": "2-hydroxy-3-carboxy-6-oxo-hepta-2,4-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:11.49;1:12:5.07;1:14:1.54",
        "pkb": "1:9:-6.35;1:10:-7.09",
        "smiles": "CC(=O)/C=C/C(C(=O)[O-])=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "itatartarate",
        "abstract_compound": null,
        "aliases": [
            "Name: itatartarate; itatartaric acid",
            "MetaCyc: CPD-21503"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -282.06,
        "deltagerr": 0.47,
        "formula": "C5H3O7",
        "id": "cpd32914",
        "inchikey": "ZQIHYCWJAUSBQV-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.074,
        "name": "itatartarate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:5.15;1:8:2.12;1:10:4.38;1:12:13.07",
        "pkb": "1:12:-5.08",
        "smiles": "O=C([O-])CC(O)(C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-4-hydroxymandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-4-hydroxymandelonitrile",
            "MetaCyc: CPD-14590"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.8,
        "deltagerr": 5.0,
        "formula": "C8H7NO2",
        "id": "cpd32915",
        "inchikey": "HOOOPXDSCKBLFG-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.149,
        "name": "(R)-4-hydroxymandelonitrile",
        "notes": [
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        ],
        "pka": "1:8:19.46;1:10:9.46;1:11:11.97",
        "pkb": "1:10:-5.96;1:11:-4.20",
        "smiles": "N#C[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclopropyl cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclopropyl cyanide",
            "MetaCyc: CPD-15584"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.1,
        "deltagerr": 5.19,
        "formula": "C4H5N",
        "id": "cpd32916",
        "inchikey": "AUQDITHEDVOTCU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 67.09,
        "name": "cyclopropyl cyanide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "N#CC1CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylbutanol-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylbutanol-cysteinylglycine; S-(3-methylbutan-3-yl)-L-cysteinylglycine",
            "MetaCyc: CPD-21345"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -142.9,
        "deltagerr": 1.15,
        "formula": "C10H20N2O4S",
        "id": "cpd32917",
        "inchikey": "VKNYIUAACZKZDC-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.339,
        "name": "3-methylbutanol-cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.39;1:13:15.94;1:15:3.75",
        "pkb": "1:11:8.05;1:13:-2.39;1:16:-4.93",
        "smiles": "CC(C)(CCO)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epi-aszonalenin A",
        "abstract_compound": null,
        "aliases": [
            "Name: epi-aszonalenin A",
            "MetaCyc: CPD-18325"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.78,
        "deltagerr": 4.69,
        "formula": "C25H25N3O3",
        "id": "cpd32918",
        "inchikey": "TXNJQKDZOVFCAQ-XTBBCBASSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.491,
        "name": "epi-aszonalenin A",
        "notes": [
            "GC"
        ],
        "pka": "1:26:12.41",
        "pkb": "1:29:-3.27;1:30:-6.59;1:31:-2.07",
        "smiles": "C=CC(C)(C)[C@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3C1N(C(C)=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "virginiamycin S1",
        "abstract_compound": null,
        "aliases": [
            "Name: virginiamycin S1",
            "MetaCyc: CPD-19910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 299.92,
        "deltagerr": 6.09,
        "formula": "C43H49N7O10",
        "id": "cpd32919",
        "inchikey": "FEPMHVLSLDOMQC-IYPFLVAKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 823.901,
        "name": "virginiamycin S1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.12;1:46:15.61;1:47:11.41;1:52:7.53",
        "pkb": "1:44:2.57;1:52:-6.10;1:55:-6.30",
        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sisomicin",
        "abstract_compound": null,
        "aliases": [
            "Name: sisomicin; sisomycin",
            "MetaCyc: CPD-15230"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -183.56,
        "deltagerr": 3.34,
        "formula": "C19H42N5O7",
        "id": "cpd32920",
        "inchikey": "URWAJWIAIPFPJE-RPMBBHDKSA-S",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.57,
        "name": "sisomicin",
        "notes": [
            "GC"
        ],
        "pka": "1:25:13.16;1:26:12.55;1:27:13.84",
        "pkb": "1:20:8.91;1:21:9.29;1:22:7.54;1:23:8.48;1:24:9.74;1:25:-3.63;1:26:-3.78;1:27:-3.42",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one; 2',4-dihydroxy-4',6'-dimethoxy-3-prenylchalcone; 4-O-methylxanthohumol",
            "MetaCyc: CPD-19810"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -42.6,
        "deltagerr": 2.86,
        "formula": "C22H23O5",
        "id": "cpd32921",
        "inchikey": "HOOCUUOYPZNVKX-XYOKQWHBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.421,
        "name": "(2E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one",
        "notes": [
            "GC"
        ],
        "pka": "1:24:8.62;1:25:7.02",
        "pkb": "1:23:-7.63;1:24:-6.43;1:25:-6.72;1:26:-4.56;1:27:-5.16",
        "smiles": "COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15E)-phycobiliviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: (15E)-phycobiliviolin; (15E)-phycoviolobilin",
            "MetaCyc: CPD-17226"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 238.73,
        "deltagerr": 5.63,
        "formula": "C33H36N4O6",
        "id": "cpd32922",
        "inchikey": "TXDMUDAXGMSXPS-STWNLGFLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.671,
        "name": "(15E)-phycobiliviolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:16.50;1:35:17.43;1:36:11.40;1:37:13.83;1:39:3.89;1:41:4.49",
        "pkb": "1:34:5.91;1:42:-0.35",
        "smiles": "C=CC1=C(C)C(=O)N[C@H]1Cc1[nH]c(/C=C2\\N=C(/C=C3/NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[pks-acp]-group",
        "abstract_compound": null,
        "aliases": [
            "Name: [pks-acp]-group; [polyketide synthase acyl-carrier protein]-group; [polyketide synthase] group; polyketide synthase",
            "MetaCyc: PKS-ACP-GROUP"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd32923",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[pks-acp]-group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a nascent peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: a nascent peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide",
            "MetaCyc: CPD-17969"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C91H144N7O27P2R",
        "id": "cpd32924",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a nascent peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:95:11.86;1:98:13.20;1:104:4.07;1:112:3.54;1:113:3.00;1:116:2.16;1:118:1.55",
        "pkb": "1:92:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-bis(2-hydroxyethoxy)ethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-bis(2-hydroxyethoxy)ethane; 2,2'-[ethane-1,2-diylbis(oxy)]diethanol; triethylene glycol",
            "MetaCyc: CPD-20409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.88,
        "deltagerr": 0.85,
        "formula": "C6H14O4",
        "id": "cpd32925",
        "inchikey": "ZIBGPFATKBEMQZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.174,
        "name": "1,2-bis(2-hydroxyethoxy)ethane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.82;1:8:15.42",
        "pkb": "1:7:-2.75;1:8:-2.75;1:9:-3.85;1:10:-4.50",
        "smiles": "OCCOCCOCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethyloleuropein",
        "abstract_compound": null,
        "aliases": [
            "Name: demethyloleuropein",
            "MetaCyc: CPD-20221"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -367.94,
        "deltagerr": 3.55,
        "formula": "C24H29O13",
        "id": "cpd32926",
        "inchikey": "HKVGJQVJNQRJPO-LUUYZZSISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 525.485,
        "name": "demethyloleuropein",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.03;1:26:12.09;1:27:9.28;1:29:13.32;1:30:14.42;1:31:12.72;1:33:3.99",
        "pkb": "1:25:-2.98;1:26:-6.29;1:27:-6.30;1:29:-3.65;1:30:-3.68;1:31:-3.95",
        "smiles": "C/C=C1\\[C@H](CC(=O)OCCc2ccc(O)c(O)c2)C(C(=O)[O-])=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(7-aminoheptyl)guanidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(7-aminoheptyl)guanidine; 2-(7-aminoheptyl)guanidine; N-guanyl-1,7-diaminoheptane; N1-guanyl-1,7-diaminoheptane",
            "MetaCyc: CPD-16884"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 229.89,
        "deltagerr": 1.49,
        "formula": "C8H22N4",
        "id": "cpd32927",
        "inchikey": "YAOAMZOGXBMLFQ-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.289,
        "name": "1-(7-aminoheptyl)guanidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:10.15;1:11:-3.06;1:12:11.87",
        "smiles": "NC(N)=[NH+]CCCCCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol",
            "MetaCyc: CPD-18522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.86,
        "deltagerr": 3.5,
        "formula": "C18H22O6",
        "id": "cpd32928",
        "inchikey": "IEWUCQVFAWBYOC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.368,
        "name": "1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.69;1:20:13.32",
        "pkb": "1:19:-2.99;1:20:-3.52;1:21:-4.31;1:22:-4.77;1:23:-5.64;1:24:-5.17",
        "smiles": "COc1ccc(C(O)C(CO)Oc2ccccc2OC)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-talose",
            "MetaCyc: CPD-15759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd32929",
        "inchikey": "WQZGKKKJIJFFOK-QBFJYBIGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-D-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TRF",
        "abstract_compound": null,
        "aliases": [
            "Name: TRF; pyroglutamyl-histidyl-prolylamide; thyroliberin; thyrotropin releasing hormone; thyrotropin-releasing factor",
            "MetaCyc: CPD-20640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -62.38,
        "deltagerr": 2.62,
        "formula": "C16H22N6O4",
        "id": "cpd32930",
        "inchikey": "XNSAINXGIQZQOO-NDQFZYFBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.388,
        "name": "TRF",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.63;1:17:15.63;1:18:13.14;1:20:11.15;1:21:12.07",
        "pkb": "1:19:6.53;1:23:-2.18;1:24:-3.85",
        "smiles": "NC(=O)C1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "doripenem",
        "abstract_compound": null,
        "aliases": [
            "Name: doripenem",
            "MetaCyc: CPD0-2600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24N4O6S2",
        "id": "cpd32931",
        "inchikey": "AVAACINZEOAHHE-VFZPANTDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.498,
        "name": "doripenem",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.12;1:16:12.75;1:18:11.10;1:20:15.00;1:22:3.34",
        "pkb": "1:17:9.68;1:18:0.27;1:20:-2.80;1:21:-9.02",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxoolean-18-en-28-oic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxoolean-18-en-28-oic acid; moronate; moronic acid",
            "MetaCyc: CPD-14643"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.21,
        "deltagerr": 12.68,
        "formula": "C30H45O3",
        "id": "cpd32932",
        "inchikey": "UMYJVVZWBKIXQQ-QALSDZMNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.684,
        "name": "3-oxoolean-18-en-28-oic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:4.69",
        "pkb": "1:31:-7.47",
        "smiles": "CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "protoasukamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: protoasukamycin",
            "MetaCyc: CPD-18765"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 320.02,
        "deltagerr": 4.58,
        "formula": "C31H33N2O5",
        "id": "cpd32933",
        "inchikey": "VBCLNKLOMFDNGC-JMAMMSEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.62,
        "name": "protoasukamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:15.61;1:33:14.64;1:34:8.77;1:35:5.38",
        "pkb": "1:34:-6.18;1:35:-7.00;1:37:-1.64;1:38:-3.86",
        "smiles": "O=C(/C=C/C=C/C=C/c1ccc(O)c(NC(=O)/C=C/C=C/C=C/C2CCCCC2)c1)NC1=C([O-])CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione; thymine glycol",
            "MetaCyc: CPD-18012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.6,
        "deltagerr": 1.06,
        "formula": "C5H8N2O4",
        "id": "cpd32934",
        "inchikey": "GUKSGXOLJNWRLZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.129,
        "name": "5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:10.19;1:7:17.17;1:8:11.50;1:11:12.88",
        "pkb": "1:8:-3.97;1:10:-9.23;1:11:-4.25",
        "smiles": "CC1(O)C(=O)NC(=O)NC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(geranylfernesyl)phenazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(geranylfernesyl)phenazine",
            "MetaCyc: CPD-19846"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 186.91,
        "deltagerr": 3.87,
        "formula": "C37H48N2O",
        "id": "cpd32935",
        "inchikey": "AOZDZCJPOWENSD-QVNVCYKHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.799,
        "name": "2-(geranylfernesyl)phenazine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:38:-2.94;1:39:2.73;1:40:-8.78",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COc1ccc2nc3ccccc3nc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "welwitindolinone B isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: welwitindolinone B isothiocyanate",
            "MetaCyc: CPD-20810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H21ClN2O2S",
        "id": "cpd32936",
        "inchikey": "VLJMTNLRJHJRGI-VCOCTOFQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.922,
        "name": "welwitindolinone B isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:12.14;1:24:17.21",
        "pkb": "1:23:-3.30;1:25:-8.56;1:26:-4.13",
        "smiles": "C=C[C@]1(C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iso-heptanoylholothin",
        "abstract_compound": null,
        "aliases": [
            "Name: iso-heptanoylholothin; xenorhabdin II",
            "MetaCyc: CPD-17943"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.15,
        "deltagerr": 2.63,
        "formula": "C12H16N2O2S2",
        "id": "cpd32937",
        "inchikey": "ZHGZIFCTZVOLMX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.391,
        "name": "iso-heptanoylholothin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.74;1:14:13.91",
        "pkb": "1:15:-9.34;1:16:-4.95",
        "smiles": "CC(C)CCCC(=O)Nc1c2sscc-2[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-glutamyl-(S)-methyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-L-glutamyl-(S)-methyl-L-cysteine",
            "MetaCyc: CPD-17447"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -39.97,
        "deltagerr": 1.03,
        "formula": "C9H15N2O5S",
        "id": "cpd32938",
        "inchikey": "UPCDLBPYWXOCOK-WDSKDSINSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.288,
        "name": "gamma-L-glutamyl-(S)-methyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.68;1:14:1.78;1:15:3.84",
        "pkb": "1:10:9.31;1:12:-1.86",
        "smiles": "CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine I",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine I",
            "MetaCyc: CPD-20776"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H31N2O2",
        "id": "cpd32939",
        "inchikey": "YNTQSUVPQARVCE-RLGATVNNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.535,
        "name": "ambiguine I",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.26;1:28:15.62;1:29:12.09",
        "pkb": "1:29:-4.07;1:30:-4.26",
        "smiles": "C#[N+][C@]12C3OC3C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-palmitoyl-trehalose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-palmitoyl-trehalose; trehalose-2-palmitate",
            "MetaCyc: CPD-18562"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.16,
        "deltagerr": 1.52,
        "formula": "C28H52O12",
        "id": "cpd32940",
        "inchikey": "GLYYYZAOVVFGDK-FJUFGMPQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.712,
        "name": "2-palmitoyl-trehalose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:14.78;1:30:15.23;1:32:12.08;1:33:13.93;1:34:14.39;1:35:13.25;1:36:12.69",
        "pkb": "1:29:-2.98;1:30:-2.98;1:32:-3.65;1:33:-3.65;1:34:-3.68;1:35:-3.69;1:36:-3.95;1:37:-4.39",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,5,7-tetrahydropurine-2,6,8-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,5,7-tetrahydropurine-2,6,8-trione; isourate",
            "MetaCyc: CPD-19117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.0,
        "deltagerr": 1.14,
        "formula": "C5H4N4O3",
        "id": "cpd32941",
        "inchikey": "KLMXEVHMXUCFEP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.112,
        "name": "1,3,5,7-tetrahydropurine-2,6,8-trione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.63;1:6:9.47;1:8:11.08;1:9:14.05",
        "pkb": "1:7:0.00",
        "smiles": "O=C1N=C2NC(=O)NC(=O)C2N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-firefly luciferyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: D-firefly luciferyl-CoA; D-photinus luciferyl-CoA",
            "MetaCyc: CPD-20211"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -749.15,
        "deltagerr": 4.86,
        "formula": "C32H38N9O18P3S3",
        "id": "cpd32942",
        "inchikey": "UIZNKBFSRZHFMA-FDGSWQJKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1025.803,
        "name": "D-firefly luciferyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:42:9.22;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:42:-5.53",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,8-tribromo-6-methoxyoxanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3,8-tribromo-6-methoxyoxanthrene",
            "MetaCyc: CPD-20565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.95,
        "deltagerr": 5.05,
        "formula": "C13H7Br3O3",
        "id": "cpd32943",
        "inchikey": "ISKZNWAHDOTSGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.908,
        "name": "1,3,8-tribromo-6-methoxyoxanthrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-5.09;1:18:-3.51;1:19:-4.21",
        "smiles": "COc1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-1,4-diaminocyclohexane",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-1,4-diaminocyclohexane",
            "MetaCyc: CPD-19537"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 150.65,
        "deltagerr": 1.83,
        "formula": "C6H16N2",
        "id": "cpd32944",
        "inchikey": "VKIRRGRTJUUZHS-IZLXSQMJSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.206,
        "name": "trans-1,4-diaminocyclohexane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:10.75;1:8:10.14",
        "smiles": "[NH3+][C@H]1CC[C@H]([NH3+])CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-bromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-bromodiphenyl ether",
            "MetaCyc: CPD-18743"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.83,
        "deltagerr": 1.43,
        "formula": "C12H9BrO",
        "id": "cpd32945",
        "inchikey": "AHDAKFFMKLQPTD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.106,
        "name": "4-bromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:14:-3.69",
        "smiles": "Brc1cccc(Oc2ccccc2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chaetoglobosin J",
        "abstract_compound": null,
        "aliases": [
            "Name: chaetoglobosin J",
            "MetaCyc: CPD-17430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H36N2O4",
        "id": "cpd32946",
        "inchikey": "XSYISNGSIFFBMR-YGCMOINNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.647,
        "name": "chaetoglobosin J",
        "notes": [
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        "pka": "1:33:16.17;1:34:14.37;1:37:12.82",
        "pkb": "1:36:-7.21;1:37:-3.75;1:38:-2.62",
        "smiles": "CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4aS,10bR)-noroxomaritidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (4aS,10bR)-noroxomaritidine",
            "MetaCyc: CPD-19434"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO3",
        "id": "cpd32947",
        "inchikey": "VEXDOCFQMVMPHJ-HOTGVXAUSA-O",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.315,
        "name": "(4aS,10bR)-noroxomaritidine",
        "notes": [
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        "pka": "1:7:18.98;1:19:9.81",
        "pkb": "1:17:7.82;1:18:-5.99;1:19:-5.11;1:20:-5.28",
        "smiles": "COc1cc2c(cc1O)C[N@H+]1CC[C@@]23C=CC(=O)C[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indolmycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: indolmycin B",
            "MetaCyc: CPD-18940"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.46,
        "deltagerr": 2.18,
        "formula": "C18H20N4O4",
        "id": "cpd32948",
        "inchikey": "GGLQZFFIKIHKDX-TWDAYZHJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.38,
        "name": "indolmycin B",
        "notes": [
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        "pka": "1:15:8.33;1:20:19.65;1:21:16.31;1:24:1.73",
        "pkb": "1:19:9.23;1:22:-1.14",
        "smiles": "C[C@H](c1c[nH]c2ccccc12)C1OC(N/C=C/C[C@H]([NH3+])C(=O)[O-])=NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4'-dimethylmyricetin",
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        "aliases": [
            "Name: 3',4'-dimethylmyricetin; myricetin 3',4'-dimethyl ether",
            "MetaCyc: CPD-14935"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.26,
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        "formula": "C17H13O8",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.285,
        "name": "3',4'-dimethylmyricetin",
        "notes": [
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        "pka": "1:18:6.38;1:19:7.93;1:20:10.32;1:22:9.20",
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        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "notoamide S",
        "abstract_compound": null,
        "aliases": [
            "Name: notoamide S",
            "MetaCyc: CPD-17357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 319.26,
        "deltagerr": 3.1,
        "formula": "C26H33N3O3",
        "id": "cpd32950",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 435.565,
        "name": "notoamide S",
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        "pka": "1:19:18.26;1:27:11.38;1:28:16.23;1:30:8.84",
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        "smiles": "C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-isokaurene-2beta,3beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-isokaurene-2beta,3beta-diol",
            "MetaCyc: CPD-20322"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O2",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "ent-isokaurene-2beta,3beta-diol",
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        "pka": "1:21:15.16;1:22:13.63",
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        "smiles": "CC1=C[C@@]23CC[C@@H]4C(C)(C)[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-epoxy-18-hydroxystearoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-epoxy-18-hydroxystearoyl-CoA; 9R,10S-epoxy-18-hydroxystearoyl-CoA",
            "MetaCyc: CPD-17630"
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        "charge": -4,
        "comprised_of": null,
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        "formula": "C39H64N7O19P3S",
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        "inchikey": "CVWDAEJIOIJLLG-DSQVJIAFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1059.951,
        "name": "9,10-epoxy-18-hydroxystearoyl-CoA",
        "notes": [
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        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
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        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC1OC1CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monacolin J acid",
        "abstract_compound": null,
        "aliases": [
            "Name: monacolin J acid",
            "MetaCyc: CPD-16908"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -135.86,
        "deltagerr": 1.89,
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        "id": "cpd32953",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 337.435,
        "name": "monacolin J acid",
        "notes": [
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        "pka": "1:20:14.89;1:21:15.59;1:22:19.80;1:24:4.21",
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        "smiles": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-hydroxybutanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxybutanoyl-CoA",
            "MetaCyc: CPD-15376"
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        "charge": -4,
        "comprised_of": null,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 849.593,
        "name": "(R)-2-hydroxybutanoyl-CoA",
        "notes": [
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        "pka": "1:35:12.61;1:39:0.92;1:40:5.94;1:42:0.83;1:45:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "CC[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside Rb2",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Rb2",
            "MetaCyc: CPD-15451"
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        "charge": 0,
        "comprised_of": null,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 1079.281,
        "name": "ginsenoside Rb2",
        "notes": [
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        "pka": "1:58:13.82;1:60:13.45;1:62:14.16;1:63:14.58;1:64:12.93;1:65:12.54;1:66:12.19;1:67:11.75",
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        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(6-oxo-1-oxaspiro[2.5]octa-4-glucosyl)-6-hydroxy-1-benzofuran-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(6-oxo-1-oxaspiro[2.5]octa-4-glucosyl)-6-hydroxy-1-benzofuran-3-one",
            "MetaCyc: CPD-17479"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 5.08,
        "formula": "C21H21O10",
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        "inchikey": "LNTUOCLSDSGNDS-DBIHYHCUSA-N",
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        "linked_compound": null,
        "mass": 434.399,
        "name": "2-(6-oxo-1-oxaspiro[2.5]octa-4-glucosyl)-6-hydroxy-1-benzofuran-3-one",
        "notes": [
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        "pka": "1:18:6.81;1:22:15.03;1:23:8.85;1:25:13.20;1:26:14.42;1:27:12.21",
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        "smiles": "O=c1c2ccc(O)cc2o[c-]1C1OC12C=CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-alpha-D-allose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-alpha-D-allose",
            "MetaCyc: CPD-15941"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.31,
        "deltagerr": 0.26,
        "formula": "C6H12O5",
        "id": "cpd32957",
        "inchikey": "SHZGCJCMOBCMKK-UKFBFLRUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "6-deoxy-alpha-D-allose",
        "notes": [
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            "EQU"
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        "pka": "1:7:14.91;1:8:13.66;1:9:12.72;1:10:11.30",
        "pkb": "1:7:-3.61;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.37",
        "smiles": "C[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methyl-5,10-dihydroxy-fusarubinaldehdye",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methyl-5,10-dihydroxy-fusarubinaldehdye",
            "MetaCyc: CPD-18185"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -87.92,
        "deltagerr": 3.12,
        "formula": "C16H16O7",
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        "is_cofactor": 0,
        "is_core": 0,
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        "mass": 320.298,
        "name": "8-O-methyl-5,10-dihydroxy-fusarubinaldehdye",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:15.04;1:19:9.42;1:20:7.89;1:21:10.44",
        "pkb": "1:17:-7.34;1:19:-6.17;1:20:-6.10;1:21:-5.22;1:22:-4.58;1:23:-5.21",
        "smiles": "COc1cc(OC)c2c(O)c(C=O)c(CC(C)=O)c(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetylpropionic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetylpropionic acid; 4-ketovaleric acid; 4-oxopentanoate; 4-oxovaleric acid; gamma-ketovaleric acid; levulinate",
            "MetaCyc: CPD-16942"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 0.27,
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        "id": "cpd32959",
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        "linked_compound": null,
        "mass": 115.108,
        "name": "3-acetylpropionic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.63;1:7:4.32",
        "pkb": "1:6:-7.28",
        "smiles": "CC(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-naphthoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-naphthoyl-CoA",
            "MetaCyc: CPD-15899"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -348.65,
        "deltagerr": 2.27,
        "formula": "C32H38N7O17P3S",
        "id": "cpd32960",
        "inchikey": "YSFVPEZEGAABHF-YGFBVEKBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 917.67,
        "name": "1-naphthoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:41:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nogalamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: nogalamycin",
            "MetaCyc: CPD-15795"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C39H50NO13",
        "id": "cpd32961",
        "inchikey": "MAZYQGHSTXUZJF-ZBRHGPMOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.823,
        "name": "nogalamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:41:8.39;1:43:7.54;1:46:14.31;1:47:12.85",
        "pkb": "1:40:9.48;1:41:-5.63;1:43:-5.76;1:46:-3.12;1:47:-3.73;1:48:-3.82;1:49:-4.36;1:53:-4.99",
        "smiles": "COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)C[C@H]1C[C@H]([NH+](C)C)C[C@]2(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-mannopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-mannopyranoside; p-nitrophenyl-beta-D-mannopyranoside",
            "MetaCyc: CPD-20480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd32962",
        "inchikey": "IFBHRQDFSNCLOZ-LDMBFOFVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.252,
        "name": "4-nitrophenyl-beta-D-mannopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.03;1:15:13.20;1:16:14.42;1:17:12.20",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.95;1:20:-5.39;1:21:-4.31",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylbenzimidazolyl cyanolcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylbenzimidazolyl cyanolcobamide; Coalpha-[alpha-(5-methylbenzimidazolyl)]-Cobeta-cyanocobamide",
            "MetaCyc: CPD-20881"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H86CoN14O14P",
        "id": "cpd32963",
        "inchikey": "SHDJFWRTIVLOAD-CEHJMQLYSA-L",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1341.35,
        "name": "5-methylbenzimidazolyl cyanolcobamide",
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        ],
        "pka": "1:62:16.06;1:63:15.55;1:68:15.06;1:75:14.43;1:83:12.58;1:85:1.82",
        "pkb": "1:75:-2.98;1:79:-1.17;1:82:-0.55;1:83:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)ccc96)[Co-3]753(C#N)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(8-hydroxy-2-oxotridecyl)-6-oxopyran-4-olate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(8-hydroxy-2-oxotridecyl)-6-oxopyran-4-olate",
            "MetaCyc: CPD-17645"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.82,
        "deltagerr": 1.62,
        "formula": "C18H28O5",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.408,
        "name": "2-(8-hydroxy-2-oxotridecyl)-6-oxopyran-4-olate",
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        "pka": "1:11:15.47;1:19:18.48;1:21:7.62",
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        "smiles": "CCCCCC(O)CCCCCC(=O)Cc1cc(O)cc(=O)o1",
        "source": "Primary Database"
    },
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        "abbreviation": "an unknown oxygen source",
        "abstract_compound": null,
        "aliases": [
            "Name: an unknown oxygen source",
            "MetaCyc: CPD-15815"
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        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 15.999,
        "name": "an unknown oxygen source",
        "notes": null,
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        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-epicatechin-3'-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-epicatechin-3'-O-glucoside",
            "MetaCyc: CPD-19110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.0,
        "deltagerr": 2.83,
        "formula": "C21H24O11",
        "id": "cpd32966",
        "inchikey": "ZZTOVZGFHZQEAT-NJOLZHPTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.414,
        "name": "(-)-epicatechin-3'-O-glucoside",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:22:15.07;1:23:10.81;1:24:9.26;1:25:9.88;1:26:14.53;1:27:13.95;1:28:13.15;1:29:12.21",
        "pkb": "1:22:-2.98;1:23:-5.38;1:24:-5.12;1:25:-5.43;1:26:-3.29;1:27:-3.65;1:28:-3.68;1:29:-3.95",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA",
            "MetaCyc: CPD-18820"
        ],
        "charge": -4,
        "comprised_of": null,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 1134.033,
        "name": "7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA",
        "notes": [
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        "pka": "1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
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        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-rhodosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-rhodosamine",
            "MetaCyc: CPD-15763"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -92.51,
        "deltagerr": 1.78,
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        "mass": 176.235,
        "name": "alpha-L-rhodosamine",
        "notes": [
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        "pka": "1:10:12.38;1:11:13.64",
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        "smiles": "C[C@@H]1O[C@H](O)C[C@H]([NH+](C)C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid; cystathionine ketimine",
            "MetaCyc: CPD-16729"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -138.25,
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        "id": "cpd32969",
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        "linked_compound": null,
        "mass": 201.197,
        "name": "5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid",
        "notes": [
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        "pka": "1:9:3.97;1:11:3.24",
        "pkb": "1:8:-2.28",
        "smiles": "O=C([O-])C1=N[C@@H](C(=O)[O-])CCSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-Oxo-9H-fluorene-1-carboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-Oxo-9H-fluorene-1-carboxylic acid; 9-fluorenone-1-carboxylate; 9-fluorenone-1-carboxylic acid; 9-oxo-9H-fluorene-1-carboxylate",
            "MetaCyc: CPD-15565"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 11.18,
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        "formula": "C14H7O3",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 223.207,
        "name": "9-Oxo-9H-fluorene-1-carboxylic acid",
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        "pka": "1:17:3.33",
        "pkb": "1:15:-7.65",
        "smiles": "O=C([O-])c1cccc2c1C(=O)c1ccccc1-2",
        "source": "Primary Database"
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    {
        "abbreviation": "TMAMQ",
        "abstract_compound": null,
        "aliases": [
            "Name: TMAMQ; tetramethoxy azobismethylene quinine",
            "MetaCyc: CPD-17574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.56,
        "deltagerr": 8.3,
        "formula": "C18H18N2O6",
        "id": "cpd32971",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 358.35,
        "name": "TMAMQ",
        "notes": [
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        "pka": "",
        "pkb": "1:19:-2.12;1:21:-8.87;1:23:-5.98;1:24:-5.95;1:26:-6.15",
        "smiles": "COC1=CC(=C/N=N\\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "xenovulene A",
        "abstract_compound": null,
        "aliases": [
            "Name: xenovulene A",
            "MetaCyc: CPD-18146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30O4",
        "id": "cpd32972",
        "inchikey": "WDFUVZRTUNQXHC-KVPIFFDFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.477,
        "name": "xenovulene A",
        "notes": [
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        "pka": "1:24:8.25",
        "pkb": "1:23:-8.23;1:24:-4.12;1:25:-4.09;1:26:-5.00",
        "smiles": "C/C1=C\\CC(C)(C)/C=C/C[C@@]2(C)OC3=C(O)C(=O)[C@H]4CO[C@H]([C@@H]34)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-cis-hexenoyl coenzyme A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-cis-hexenoyl coenzyme A; 3-cis-hexenoyl-CoA",
            "MetaCyc: CPD-14727"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -358.59,
        "deltagerr": 2.09,
        "formula": "C27H40N7O17P3S",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 859.631,
        "name": "3-cis-hexenoyl coenzyme A",
        "notes": [
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        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
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        "smiles": "CC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
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    },
    {
        "abbreviation": "sesterfisherol",
        "abstract_compound": null,
        "aliases": [
            "Name: sesterfisherol",
            "MetaCyc: CPD-20216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.06,
        "deltagerr": 6.92,
        "formula": "C25H42O",
        "id": "cpd32974",
        "inchikey": "VQMHZILKNHUAMP-AISFCYSSSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.606,
        "name": "sesterfisherol",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:26:0.04",
        "smiles": "C/C1=C2\\CC[C@@H](C)[C@@H]2CC[C@H](C)[C@H]2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3C[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-4-hydroxybenzoyl-beta-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-4-hydroxybenzoyl-beta-D-glucose; 1-O-p-hydroxybenzoyl-beta-D-glucose; 4-hydroxybenzoyl glucose; p-hydroxybenzoyl glucose",
            "MetaCyc: CPD-15283"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.9,
        "deltagerr": 0.86,
        "formula": "C13H16O8",
        "id": "cpd32975",
        "inchikey": "XWTGDGASXRARSP-HMUNZLOLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.265,
        "name": "1-O-4-hydroxybenzoyl-beta-D-glucose",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.03;1:15:8.47;1:16:13.19;1:17:14.42;1:18:12.20",
        "pkb": "1:14:-2.98;1:15:-6.07;1:16:-3.65;1:17:-3.68;1:18:-3.96;1:19:-7.02;1:20:-4.40",
        "smiles": "O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-acetamidoethyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-acetamidoethyl)phosphonate",
            "MetaCyc: CPD-19243"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.15,
        "deltagerr": 1.75,
        "formula": "C4H9NO4P",
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        "inchikey": "ACVGHZIZZPJLSQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 165.085,
        "name": "(2-acetamidoethyl)phosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.13;1:8:8.27;1:9:1.79",
        "pkb": "1:6:-1.58",
        "smiles": "CC(=O)NCCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4-octanoyl-5-oxo-2H-furan-3-yl)methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4-octanoyl-5-oxo-2H-furan-3-yl)methyl phosphate",
            "MetaCyc: CPD1UA-41"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -322.23,
        "deltagerr": 1.37,
        "formula": "C13H19O7P",
        "id": "cpd32977",
        "inchikey": "DYLYMJPBHLUYSH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.263,
        "name": "(4-octanoyl-5-oxo-2H-furan-3-yl)methyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.15;1:17:1.62;1:18:6.65",
        "pkb": "1:15:-7.11",
        "smiles": "CCCCCCCC(=O)C1=C(COP(=O)([O-])[O-])COC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-5'-3-(N-acetyl-N-hydroxy)aminopropylphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-5'-3-(N-acetyl-N-hydroxy)aminopropylphosphonate; CMP-5'-FR-900098",
            "MetaCyc: CPD-15968"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H22N4O12P2",
        "id": "cpd32978",
        "inchikey": "HITZUCVQZISFQN-OJAKKHQRSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.295,
        "name": "CMP-5'-3-(N-acetyl-N-hydroxy)aminopropylphosphonate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:19.22;1:20:14.03;1:21:12.56;1:23:8.41;1:24:1.93;1:27:3.25",
        "pkb": "1:16:4.34;1:20:-3.66;1:21:-3.79;1:23:-5.68;1:29:-4.79",
        "smiles": "CC(=O)N(O)CCCP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-3-hydroxycyclopent-2-enone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-hydroxycyclopent-2-enone; 2-amino-3-hydroxycyclopentenone; AKOS006337466; SureCN2028133",
            "MetaCyc: CPD-16935"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.88,
        "deltagerr": 1.85,
        "formula": "C5H7NO2",
        "id": "cpd32979",
        "inchikey": "BNEMVGOLRDWNEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.116,
        "name": "2-amino-3-hydroxycyclopent-2-enone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:5.79",
        "pkb": "1:6:1.01;1:7:-6.85",
        "smiles": "[NH3+]C1=C([O-])CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate",
            "MetaCyc: CPD-19105"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.75,
        "deltagerr": 2.07,
        "formula": "C13H11N2O2",
        "id": "cpd32980",
        "inchikey": "RMSOWPIMGWWPCR-PELKAZGASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.242,
        "name": "(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:18.66;1:15:14.70;1:16:4.06",
        "pkb": "1:14:5.20;1:15:-3.53",
        "smiles": "O=C([O-])[C@@H]1C=CCC2=Nc3ccccc3N[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyastaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyastaxanthin",
            "MetaCyc: CPD-17665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 538.02,
        "deltagerr": 5.08,
        "formula": "C40H52O5",
        "id": "cpd32981",
        "inchikey": "FHWKCLRYHASIMG-JXBZEQIMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.848,
        "name": "2-hydroxyastaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:13.37;1:44:12.33;1:45:14.40",
        "pkb": "1:41:-3.51;1:42:-5.30;1:43:-5.95;1:44:-3.94;1:45:-3.45",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C29-mycolipanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: C29-mycolipanoyl-CoA",
            "MetaCyc: CPD-18571"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 130.63,
        "deltagerr": 3.32,
        "formula": "C50H88N7O17P3S",
        "id": "cpd32982",
        "inchikey": "KWGSDKMGXNJFMR-PWHGEVOMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1184.263,
        "name": "C29-mycolipanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:59:12.61;1:63:0.92;1:65:5.94;1:66:0.83;1:68:3.27",
        "pkb": "1:54:4.89;1:55:-7.46;1:56:-1.06;1:59:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-albendazole S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-albendazole S-oxide",
            "MetaCyc: CPD-20521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O3S",
        "id": "cpd32983",
        "inchikey": "VXTGHWHFYNYFFV-LJQANCHMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.329,
        "name": "(R)-albendazole S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.11;1:14:8.73;1:15:13.93",
        "pkb": "1:13:4.00;1:15:-1.86;1:17:-8.80",
        "smiles": "CCC[S@@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-iodosobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iodosobenzoate; 2-iodosobenzoic acid; 2-iodosylbenzoic acid; o-iodosobenzoate; o-iodosobenzoic acid; o-odosylbenzoic acid",
            "MetaCyc: CPD-16169"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H4IO3",
        "id": "cpd32984",
        "inchikey": "IFPHDUVGLXEIOQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 263.011,
        "name": "2-iodosobenzoate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.05",
        "pkb": "1:11:-9.31",
        "smiles": "O=[IH2]c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (2,5) bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (2,5) bisphosphate; D-myo-inositol (2,5) bisphosphate; I(2,5)P2; Ins(2,5)P2; inositol (2,5) bisphosphate",
            "MetaCyc: CPD-18903"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -540.3,
        "deltagerr": 1.81,
        "formula": "C6H10O12P2",
        "id": "cpd32985",
        "inchikey": "PELZSPZCXGTUMR-QWBQGLJISA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.085,
        "name": "1D-myo-inositol (2,5) bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.47;1:8:13.09;1:9:13.99;1:10:14.61;1:11:0.86;1:12:1.46;1:14:5.89;1:16:6.50",
        "pkb": "1:7:-3.67;1:8:-3.67;1:9:-3.67;1:10:-3.67",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-sorbofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-sorbofuranose",
            "MetaCyc: CPD-15989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.93,
        "deltagerr": 0.3,
        "formula": "C6H12O6",
        "id": "cpd32986",
        "inchikey": "RFSUNEUAIZKAJO-FSIIMWSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-L-sorbofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.00;1:8:14.47;1:9:13.91;1:10:12.73;1:11:10.28",
        "pkb": "1:7:-2.98;1:8:-3.45;1:9:-3.69;1:10:-4.03;1:11:-4.86;1:12:-4.42",
        "smiles": "OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-5-iminopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-5-iminopentanoate",
            "MetaCyc: CPD-18938"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -90.83,
        "deltagerr": 1.39,
        "formula": "C5H11N2O2",
        "id": "cpd32987",
        "inchikey": "DIKLYCVDFLTLOP-BYPYZUCNSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.146,
        "name": "(2S)-2-amino-5-iminopentanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:2.18",
        "pkb": "1:6:8.35;1:7:9.69",
        "smiles": "[NH2+]=CCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-tyrosine",
            "MetaCyc: CPD-20336"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -12.6,
        "deltagerr": 0.75,
        "formula": "C11H12NO4",
        "id": "cpd32988",
        "inchikey": "CAHKINHBCWCHCF-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.22,
        "name": "N-acetyl-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.38;1:14:9.50;1:16:3.67",
        "pkb": "1:13:-1.98;1:14:-5.96",
        "smiles": "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "graphinone",
        "abstract_compound": null,
        "aliases": [
            "Name: graphinone; ovalicin",
            "MetaCyc: CPD-19223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.01,
        "deltagerr": 4.93,
        "formula": "C16H24O5",
        "id": "cpd32989",
        "inchikey": "NESRXFGQJARQNM-OWYFMNJBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.363,
        "name": "graphinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.24;1:18:11.50",
        "pkb": "1:17:-8.11;1:18:-4.33;1:19:-3.75;1:20:-4.23;1:21:-4.71",
        "smiles": "CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asterrate",
        "abstract_compound": null,
        "aliases": [
            "Name: asterrate; asterric acid",
            "MetaCyc: CPD-14538"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.82,
        "deltagerr": 2.39,
        "formula": "C17H15O8",
        "id": "cpd32990",
        "inchikey": "XOKVHFNTYHPEHN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 347.301,
        "name": "asterrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.42;1:19:13.17;1:21:2.52",
        "pkb": "1:18:-5.21;1:19:-6.34;1:22:-7.04;1:23:-5.02;1:25:-3.78",
        "smiles": "COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-citryl-N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-citryl-N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21012"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -275.17,
        "deltagerr": 1.92,
        "formula": "C19H32N2O8",
        "id": "cpd32991",
        "inchikey": "FZEQQWTVPAXZBQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.47,
        "name": "N1-citryl-N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.59;1:24:5.37;1:27:3.38;1:28:13.66;1:29:8.38",
        "pkb": "1:22:-2.19;1:28:-4.17;1:29:-5.70",
        "smiles": "CCCCCCCCCC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-6-sulfo-D-glucono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-6-sulfo-D-glucono-1,5-lactone; 6-deoxy-6-sulfogluconolactone; [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate",
            "MetaCyc: CPD-18481"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -298.27,
        "deltagerr": 1.44,
        "formula": "C6H9O8S",
        "id": "cpd32992",
        "inchikey": "YOMAOVCVRGQULE-SQOUGZDYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.192,
        "name": "6-deoxy-6-sulfo-D-glucono-1,5-lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:13.11;1:8:14.65;1:9:11.62;1:13:-1.40",
        "pkb": "1:7:-3.65;1:8:-3.72;1:9:-4.26;1:10:-7.44",
        "smiles": "O=C1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetyl-2-decarboxyamido-oxytetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetyl-2-decarboxyamido-oxytetracycline",
            "MetaCyc: CPD-19276"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -228.96,
        "deltagerr": 4.45,
        "formula": "C23H25NO9",
        "id": "cpd32993",
        "inchikey": "CXSLZLZWQICHIJ-JSILLTCQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.452,
        "name": "2-acetyl-2-decarboxyamido-oxytetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:9.06;1:28:2.47;1:29:14.77;1:31:7.56;1:32:13.93;1:33:12.41",
        "pkb": "1:24:6.88;1:26:-6.32;1:28:-7.90;1:29:-3.10;1:31:-6.09;1:32:-3.37;1:33:-4.36",
        "smiles": "CC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-hydroxy-1',2'-dihydro-beta,psi-caroten-4'-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-hydroxy-1',2'-dihydro-beta,psi-caroten-4'-one",
            "MetaCyc: CPD-17301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 718.97,
        "deltagerr": 4.85,
        "formula": "C40H56O2",
        "id": "cpd32994",
        "inchikey": "CKMSQCJHPYGPMF-ZXYVVWQQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.881,
        "name": "1'-hydroxy-1',2'-dihydro-beta,psi-caroten-4'-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:15.38",
        "pkb": "1:41:-4.61;1:42:-2.63",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C(=O)CCC(C)(C)O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl diphosphate",
            "MetaCyc: CPD-16954"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -425.79,
        "deltagerr": 2.58,
        "formula": "C9H12N5O8P2",
        "id": "cpd32995",
        "inchikey": "PJDXUYNCNWFPCZ-IUYQGCFVSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.17,
        "name": "[1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl diphosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:17.53;1:11:19.07;1:14:7.84;1:16:1.77;1:17:7.21;1:19:3.19",
        "pkb": "1:10:-1.50;1:12:0.26;1:13:-5.07",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@@H](C)OP(=O)([O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-2-propenenitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-2-propenenitrile; 2-chloroacrylonitrile; 2-chloroprop-2-enenitrile; 2-propenenitrile, 2-chloro-; chloroacrylonitrile",
            "MetaCyc: CPD-16023"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.69,
        "deltagerr": 4.96,
        "formula": "C3H2ClN",
        "id": "cpd32996",
        "inchikey": "OYUNTGBISCIYPW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 87.508,
        "name": "2-chloro-2-propenenitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(Cl)C#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxy-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxy-1,4-benzoquinone; 2-methoxy-p-benzoquinone; 2-methoxycyclohexa-2,5-diene-1,4-dione; p-benzoquinone, methoxy",
            "MetaCyc: CPD-14558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.18,
        "deltagerr": 1.85,
        "formula": "C7H6O3",
        "id": "cpd32997",
        "inchikey": "ZJKWJHONFFKJHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.123,
        "name": "2-methoxy-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-9.39;1:10:-4.94",
        "smiles": "COC1=CC(=O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate",
            "MetaCyc: CPD-17530"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 295.05,
        "deltagerr": 7.01,
        "formula": "C110H197N2O42P3",
        "id": "cpd32998",
        "inchikey": "FEIRMQZKCHCJCZ-OIPVZEHTSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2311.668,
        "name": "alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:112:12.15;1:129:3.41;1:131:2.91;1:133:0.69;1:135:5.80;1:136:2.43;1:138:7.43;1:139:1.65",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 3-lauroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 3-lauroyl-3'-isovalerate; sucrose 3-lauroyl-3'-isovaleric acid",
            "MetaCyc: CPD-19614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.79,
        "deltagerr": 1.74,
        "formula": "C29H52O13",
        "id": "cpd32999",
        "inchikey": "QUOIZIVFJSMVEM-LWNVEHPYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.722,
        "name": "sucrose 3-lauroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:15.01;1:31:14.45;1:32:13.69;1:35:13.21;1:36:12.76;1:37:12.15",
        "pkb": "1:30:-2.98;1:31:-2.98;1:32:-3.46;1:35:-3.66;1:36:-3.70;1:37:-3.96;1:38:-4.11;1:41:-4.71",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-(2\"-O-D-glucopyranosyl)-beta-D-galactopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-(2\"-O-D-glucopyranosyl)-beta-D-galactopyranoside; quercetin 3-O-beta-D-glucosylgalactoside",
            "MetaCyc: CPD-15106"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -494.04,
        "deltagerr": 4.54,
        "formula": "C27H29O17",
        "id": "cpd33000",
        "inchikey": "RDUAJIJVNHKTQC-PABQPRPFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 626.524,
        "name": "quercetin 3-O-(2\"-O-D-glucopyranosyl)-beta-D-galactopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:6.37;1:31:8.66;1:32:11.81;1:33:7.87;1:35:14.34;1:37:13.75;1:38:12.88;1:39:12.34",
        "pkb": "1:30:-7.70;1:31:-6.74;1:32:-6.32;1:33:-6.40;1:35:-3.65;1:37:-3.68;1:38:-3.69;1:39:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a thymine-cytidine (6-4) photoproduct in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: a thymine-cytidine (6-4) photoproduct in DNA",
            "MetaCyc: CPD-20739"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N5O17P3R2",
        "id": "cpd33001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a thymine-cytidine (6-4) photoproduct in DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:22:11.40;1:28:3.04;1:32:2.48;1:34:1.75",
        "pkb": "1:20:6.14;1:21:-1.64;1:38:-5.16;1:39:-4.30",
        "smiles": "*OP(=O)([O-])OC[C@H]1OC2C[C@@H]1OP(=O)([O-])OC[C@H]1OC(C[C@@H]1OP(=O)([O-])O*)n1ccc(nc1=O)C1N2C(=O)NC(=O)C1(C)N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-ipsenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-ipsenol",
            "MetaCyc: CPD-15929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 183.38,
        "deltagerr": 0.91,
        "formula": "C10H18O",
        "id": "cpd33002",
        "inchikey": "RHAXCOKCIAVHPB-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.252,
        "name": "(+)-ipsenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.12",
        "pkb": "1:11:-1.00",
        "smiles": "C=CC(=C)C[C@@H](O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-hydroxy-(5Z)-dodecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hydroxy-(5Z)-dodecenoyl-CoA; (S)-3-hydroxy-12:1-delta5-CoA; (S)-3-hydroxy-5-cis-dodecenoyl-CoA",
            "MetaCyc: CPD-19151"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -269.99,
        "deltagerr": 2.28,
        "formula": "C33H52N7O18P3S",
        "id": "cpd33003",
        "inchikey": "AYORDFMYYBNSBO-QCCSJADRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 959.791,
        "name": "(S)-3-hydroxy-(5Z)-dodecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:44:-3.87",
        "smiles": "CCCCCC/C=C\\C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "stellatic alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: stellatic alcohol",
            "MetaCyc: CPD-18554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40O",
        "id": "cpd33004",
        "inchikey": "LMGXWBXLQIDGJE-GXMWUZMMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.59,
        "name": "stellatic alcohol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:16.95",
        "pkb": "1:26:-1.95",
        "smiles": "C=C(C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C/C=C(\\CO)CC/C=C(\\C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-methyl-hexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-methyl-hexadecanoate; 15-methyl-hexadecanoic acid; 15-methyl-palmitate; 15-methyl-palmitic acid; iso-C17:0",
            "MetaCyc: CPD-18175"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 261.84,
        "deltagerr": 1.3,
        "formula": "C17H33O2",
        "id": "cpd33005",
        "inchikey": "IIUXHTGBZYEGHI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.446,
        "name": "15-methyl-hexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.95",
        "pkb": "",
        "smiles": "CC(C)CCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C-1027",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-19705"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H44ClN3O13",
        "id": "cpd33006",
        "inchikey": "DGGZCXUXASNDAC-QQNGCVSVSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 844.27,
        "name": "C-1027",
        "notes": [
            "GC"
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        "pka": "1:32:13.83;1:46:9.58;1:48:9.05;1:50:14.44;1:51:12.35",
        "pkb": "1:45:7.92;1:47:8.51;1:48:-5.46;1:50:-3.52;1:51:-3.93;1:52:-3.35",
        "smiles": "C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H]([NH+](C)C)[C@@H](O)[C@H]3O)c2NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "validamine 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: validamine 7-phosphate",
            "MetaCyc: CPD-18788"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -212.57,
        "deltagerr": 1.72,
        "formula": "C7H15NO7P",
        "id": "cpd33007",
        "inchikey": "WTRFKFAOQHUCRP-UOYQFSTFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.172,
        "name": "validamine 7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.17;1:10:14.14;1:11:12.96;1:12:1.74;1:14:6.76",
        "pkb": "1:8:9.19;1:9:-3.32;1:10:-3.44;1:11:-3.60",
        "smiles": "[NH3+][C@H]1C[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-epoxy-17S-hydroxy-docosahexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-epoxy-17S-hydroxy-docosahexaenoate; 7S,8S-epoxy-17S-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate; 7S,8S-epoxy-17S-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid",
            "MetaCyc: CPD66-79"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 277.18,
        "deltagerr": 2.48,
        "formula": "C22H29O4",
        "id": "cpd33008",
        "inchikey": "BOFBVWROGCPAFH-VEYGSZKMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.469,
        "name": "7,8-epoxy-17S-hydroxy-docosahexaenoate",
        "notes": [
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            "EQU"
        ],
        "pka": "1:23:17.72;1:24:4.49",
        "pkb": "1:23:-1.61;1:26:-4.24",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\C=C\\C=C\\C1OC1C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lyngbyatoxin C",
        "abstract_compound": null,
        "aliases": [
            "Name: lyngbyatoxin C",
            "MetaCyc: CPD-18332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39N3O3",
        "id": "cpd33009",
        "inchikey": "VMLLPMJDAXPWAA-PIKNDIPASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.623,
        "name": "lyngbyatoxin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:17.10;1:29:13.13;1:31:15.06;1:33:17.78",
        "pkb": "1:30:-0.63;1:31:-2.76;1:32:-3.40;1:33:-1.63",
        "smiles": "C=C[C@@](C)(C/C=C/C(C)(C)O)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate; scutellarein 7-O-beta-D-glucuronate; scutellarin",
            "MetaCyc: CPD-15063"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -349.22,
        "deltagerr": 3.21,
        "formula": "C21H17O12",
        "id": "cpd33010",
        "inchikey": "DJSISFGPUUYILV-ZFORQUDYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 461.358,
        "name": "5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:19.80;1:22:8.75;1:24:12.58;1:25:7.52;1:26:14.76;1:27:13.33;1:28:12.01;1:29:2.62",
        "pkb": "1:22:-6.39;1:24:-5.42;1:25:-6.76;1:26:-3.69;1:27:-3.73;1:28:-3.95",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ophiobola-3(20),7,18-trienol",
        "abstract_compound": null,
        "aliases": [
            "Name: ophiobola-3(20),7,18-trienol",
            "MetaCyc: CPD-18466"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.81,
        "deltagerr": 4.0,
        "formula": "C25H40",
        "id": "cpd33011",
        "inchikey": "HVZVENPVUYEHDQ-IDNJTVEMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.591,
        "name": "ophiobola-3(20),7,18-trienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)/C=C3/[C@@H](C)CC[C@@H]3/C(C)=C\\C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IdoA-Rha3S",
        "abstract_compound": null,
        "aliases": [
            "Name: IdoA-Rha3S; ulvanobiouronate 3-sulfate B; ulvanobiouronic acid 3-sulfate B",
            "MetaCyc: CPD-17748"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -498.25,
        "deltagerr": 3.0,
        "formula": "C12H18O14S",
        "id": "cpd33012",
        "inchikey": "LBSDDQJYJWODJH-HUWNUUACSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.326,
        "name": "IdoA-Rha3S",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:19.81;1:13:14.77;1:14:13.55;1:15:12.23;1:16:13.00;1:18:2.98;1:19:11.26;1:22:-1.97",
        "pkb": "1:13:-3.69;1:14:-3.73;1:15:-3.95;1:16:-3.98;1:19:-4.39",
        "smiles": "C[C@@H]1OC(O)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-diamino-2,4-dihydroxypyrimidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-diamino-2,4-dihydroxypyrimidine; 5,6-diaminopyrimidine-2,4-dione; 5,6-diaminouracil",
            "MetaCyc: CPD-20969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.87,
        "deltagerr": 1.65,
        "formula": "C4H6N4O2",
        "id": "cpd33013",
        "inchikey": "BBTNLADSUVOPPN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.117,
        "name": "5,6-diamino-2,4-dihydroxypyrimidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.08;1:8:8.48",
        "pkb": "1:5:-7.15;1:6:-4.07",
        "smiles": "Nc1[nH]c(=O)[nH]c(=O)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(23R)-cucurbit-5-ene-3beta,11alpha,23,25-tetraol",
        "abstract_compound": null,
        "aliases": [
            "Name: (23R)-cucurbit-5-ene-3beta,11alpha,23,25-tetraol; mogrol",
            "MetaCyc: CPD-20463"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -115.22,
        "deltagerr": 9.48,
        "formula": "C30H52O4",
        "id": "cpd33014",
        "inchikey": "JLYBBRAAICDTIS-AYEHCKLZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.738,
        "name": "(23R)-cucurbit-5-ene-3beta,11alpha,23,25-tetraol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.41;1:32:13.85;1:34:15.33",
        "pkb": "1:31:-0.95;1:32:-3.23;1:33:-0.08;1:34:-3.09",
        "smiles": "C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "safracin B",
        "abstract_compound": null,
        "aliases": [
            "Name: safracin B",
            "MetaCyc: CPD-18036"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H38N4O7",
        "id": "cpd33015",
        "inchikey": "GKUZBRIJGIGFKC-XPXFATIHSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.623,
        "name": "safracin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:15.15;1:34:9.39;1:37:12.96",
        "pkb": "1:29:8.33;1:31:7.20;1:32:-2.09;1:34:-5.68;1:36:-4.14;1:37:-3.69;1:38:-5.64",
        "smiles": "COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)[NH3+])N1[C@@H](C2)[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1O)[NH+]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "marinoloyl-CoA C",
        "abstract_compound": null,
        "aliases": [
            "Name: marinoloyl-CoA C",
            "MetaCyc: CPD-18979"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -85.67,
        "deltagerr": 3.37,
        "formula": "C52H84N7O23P3S",
        "id": "cpd33016",
        "inchikey": "DRVGRSLWOQMHGF-LDHDCHRASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1300.25,
        "name": "marinoloyl-CoA C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:66:12.61;1:69:0.92;1:71:5.94;1:72:0.83;1:74:3.27",
        "pkb": "1:56:4.89;1:57:-7.46;1:58:-1.06;1:66:-3.87",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid; rebaudioside A; truvia",
            "MetaCyc: CPD-14506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H70O23",
        "id": "cpd33017",
        "inchikey": "CHSPVGNDBQFQNR-BIYNMSSGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 967.023,
        "name": "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:51:13.32;1:52:12.94;1:53:14.85;1:54:13.75;1:55:14.19;1:56:12.55;1:57:12.19;1:58:11.75",
        "pkb": "1:51:-3.65;1:52:-3.66;1:53:-3.68;1:54:-3.68;1:55:-3.68;1:56:-3.95;1:57:-3.95;1:58:-3.96",
        "smiles": "C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C2CC(O[C@@H]2O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-epoxy-trichothec-9-en-4beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13-epoxy-trichothec-9-en-4beta-ol; roridin C; trichodermol",
            "MetaCyc: CPD-18429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O3",
        "id": "cpd33018",
        "inchikey": "XSUVNTHNQMGPIL-WATQRLBISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.337,
        "name": "12,13-epoxy-trichothec-9-en-4beta-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.50",
        "pkb": "1:16:-3.02;1:17:-4.57;1:18:-3.92",
        "smiles": "CC1=CC2OC3C[C@@H](O)[C@@](C)(C34CO4)[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy, 6-trans-tridecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy, 6-trans-tridecenoyl-CoA; 3-hydroxy, 6E-tridecenoyl-CoA",
            "MetaCyc: CPD-15652"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -248.83,
        "deltagerr": 2.33,
        "formula": "C34H54N7O18P3S",
        "id": "cpd33019",
        "inchikey": "ADZJVTNIXNSNGU-OVQIFRBASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 973.818,
        "name": "(3R)-hydroxy, 6-trans-tridecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:45:-3.87",
        "smiles": "CCCCCC/C=C/CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-L-erythro-hex-4-enopyranuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-L-erythro-hex-4-enopyranuronate",
            "MetaCyc: CPD-17705"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.33,
        "deltagerr": 0.76,
        "formula": "C6H7O6",
        "id": "cpd33020",
        "inchikey": "IAKKJSVSFCTLRY-CXNXMFLNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.118,
        "name": "4-deoxy-L-erythro-hex-4-enopyranuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.65;1:8:13.14;1:9:3.10;1:11:11.26",
        "pkb": "1:7:-3.45;1:8:-3.94;1:11:-4.43;1:12:-5.23",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@H](O)C(O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzyl-3,6 -disulfide-6-(hydroxymethyl)-DKP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-benzyl-3,6 -disulfide-6-(hydroxymethyl)-DKP; 3-benzyl-3,6 -disulfide-6-(hydroxymethyl)-diketopiperazine; 3-benzyl-3,6 -disulfide-6-(hydroxymethyl)piperazine-2,5-dione",
            "MetaCyc: CPD-17050"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12N2O3S2",
        "id": "cpd33021",
        "inchikey": "POIIJAAGMGNXLO-RYUDHWBXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.358,
        "name": "3-benzyl-3,6 -disulfide-6-(hydroxymethyl)-DKP",
        "notes": [
            "GC"
        ],
        "pka": "1:13:10.38;1:14:9.72;1:15:14.27",
        "pkb": "1:15:-3.19;1:16:-8.64",
        "smiles": "O=C1N[C@@]2(Cc3ccccc3)SS[C@]1(CO)NC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxylatothiophene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxylatothiophene; 2-thienoate; 2-thiophenecarboxylate; thiophene-2-carboxylate",
            "MetaCyc: CPD-19597"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.8,
        "deltagerr": 1.26,
        "formula": "C5H3O2S",
        "id": "cpd33022",
        "inchikey": "QERYCTSHXKAMIS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.137,
        "name": "2-carboxylatothiophene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:3.34",
        "pkb": "",
        "smiles": "O=C([O-])c1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "harzianum A",
        "abstract_compound": null,
        "aliases": [
            "Name: harzianum A",
            "MetaCyc: CPD-18430"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H27O6",
        "id": "cpd33023",
        "inchikey": "FVRDNLIUSWSBCT-XJEZVPKESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.463,
        "name": "harzianum A",
        "notes": [
            "GC"
        ],
        "pka": "1:24:3.96",
        "pkb": "1:26:-6.82;1:27:-4.57;1:28:-3.92",
        "smiles": "CC1=CC2OC3C[C@@H](OC(=O)/C=C\\C=C\\C=C\\C(=O)[O-])[C@@](C)(C34CO4)[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7Z)-pentadec-7-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z)-pentadec-7-ene",
            "MetaCyc: CPD-19873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 327.26,
        "deltagerr": 1.25,
        "formula": "C15H30",
        "id": "cpd33024",
        "inchikey": "ZXFYKYSBFXNVIG-SQFISAMPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.402,
        "name": "(7Z)-pentadec-7-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\CCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sulfanylhexan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfanylhexan-1-ol",
            "MetaCyc: CPD-21109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.05,
        "deltagerr": 0.93,
        "formula": "C6H14OS",
        "id": "cpd33025",
        "inchikey": "TYZFMFVWHZKYSE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.236,
        "name": "3-sulfanylhexan-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.00;1:8:10.05",
        "pkb": "1:7:-2.39",
        "smiles": "CCCC(S)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5R,7aS)-7a-methyl-1,5-dioxo-3,5,6,7-tetrahydro-2H-indene-4-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R,7aS)-7a-methyl-1,5-dioxo-3,5,6,7-tetrahydro-2H-indene-4-carboxyl-CoA",
            "MetaCyc: CPD-21413"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -811.9,
        "deltagerr": 5.25,
        "formula": "C32H42N7O19P3S",
        "id": "cpd33026",
        "inchikey": "DSMYBMHDKFUSQW-MOQSZCTQSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 953.701,
        "name": "(5R,7aS)-7a-methyl-1,5-dioxo-3,5,6,7-tetrahydro-2H-indene-4-carboxyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:43:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methylheptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methylheptanoate",
            "MetaCyc: CPD-21088"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.88,
        "deltagerr": 0.49,
        "formula": "C8H15O3",
        "id": "cpd33027",
        "inchikey": "DNABWSAKHOTPSW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.205,
        "name": "3-hydroxy-4-methylheptanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.98;1:11:4.84",
        "pkb": "1:9:-2.93",
        "smiles": "CCCC(C)C(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caspofungin",
        "abstract_compound": null,
        "aliases": [
            "Name: caspofungin",
            "MetaCyc: CPD-17736"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 430.47,
        "deltagerr": 6.17,
        "formula": "C52H90N10O15",
        "id": "cpd33028",
        "inchikey": "JYIKNQVWKBUSNH-WVDDFWQHSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1093.325,
        "name": "caspofungin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:12.09;1:58:11.29;1:59:11.72;1:60:12.56;1:64:8.75",
        "pkb": "1:53:9.76;1:54:9.25;1:55:4.96;1:64:-5.96",
        "smiles": "CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCC[NH3+])NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC[NH3+])NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-alpha-D-fucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-fucosamine",
            "MetaCyc: CPD-15648"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -465.44,
        "deltagerr": 1.4,
        "formula": "C17H25N3O16P2",
        "id": "cpd33029",
        "inchikey": "INJACODUUNZJCO-QLGOPVMHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.342,
        "name": "UDP-N-acetyl-alpha-D-fucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.07;1:19:9.70;1:23:13.95;1:24:13.14;1:25:14.57;1:26:12.62;1:29:3.18;1:31:1.74",
        "pkb": "1:23:-3.60;1:24:-3.66;1:25:-3.52;1:26:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butane",
        "abstract_compound": null,
        "aliases": [
            "Name: butane",
            "MetaCyc: CPD-18985"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.32,
        "deltagerr": 0.71,
        "formula": "C4H10",
        "id": "cpd33030",
        "inchikey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.123,
        "name": "butane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BmGT",
        "abstract_compound": null,
        "aliases": [
            "Name: BmGT; bis(methylsulfanyl)gliotoxin; bis(methylthio)gliotoxin; bisdethiobis(methylthio)gliotoxin",
            "MetaCyc: CPD-17053"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.63,
        "deltagerr": 4.03,
        "formula": "C15H20N2O4S2",
        "id": "cpd33031",
        "inchikey": "OVBAGMZLGLXSBN-UOVKNHIHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.454,
        "name": "BmGT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:14.46;1:19:13.85",
        "pkb": "1:18:-3.15;1:19:-3.18;1:20:-6.52;1:21:-8.95",
        "smiles": "CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine",
            "MetaCyc: CPD-18920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.4,
        "deltagerr": 1.18,
        "formula": "C20H35NO14",
        "id": "cpd33032",
        "inchikey": "JSTYGXQNHFJXJZ-YUNPFAOVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 513.495,
        "name": "alpha-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:12.44;1:22:14.40;1:25:13.99;1:26:14.94;1:27:13.56;1:28:12.87;1:29:13.21;1:30:11.53",
        "pkb": "1:22:-2.98;1:25:-3.19;1:26:-3.53;1:27:-3.65;1:28:-3.64;1:29:-3.69;1:30:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-benzyl-8-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-benzyl-8-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one; coelenterazine hcp",
            "MetaCyc: CPD-20226"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.59,
        "deltagerr": 2.84,
        "formula": "C25H25N3O2",
        "id": "cpd33033",
        "inchikey": "YEGCUOQUFAXCMK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.491,
        "name": "2-benzyl-8-(cyclopentylmethyl)-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one",
        "notes": [
            "GC"
        ],
        "pka": "1:26:11.69;1:29:9.46",
        "pkb": "1:26:-4.48;1:27:-0.01;1:29:-5.97",
        "smiles": "O=c1c(Cc2ccccc2)nc2c(CC3CCCC3)[nH]c(-c3ccc(O)cc3)cn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-oxo-13-hydroxy-11(E),15(Z)-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-oxo-13-hydroxy-11(E),15(Z)-octadecadienoate; 10-oxo-13-hydroxy-11(E),15(Z)-octadecadienoic acid; 9-gamma-ketol (linolenic acid)",
            "MetaCyc: CPD-19358"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 192.97,
        "deltagerr": 1.34,
        "formula": "C18H29O4",
        "id": "cpd33034",
        "inchikey": "MHALAIOXRHAOFI-IQPNXQBCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.425,
        "name": "10-oxo-13-hydroxy-11(E),15(Z)-octadecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.80;1:22:5.02",
        "pkb": "1:19:-2.89;1:20:-5.69",
        "smiles": "CC/C=C\\CC(O)/C=C/C(=O)CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methoxyhydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methoxyhydroquinone",
            "MetaCyc: CPD-20978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.21,
        "deltagerr": 1.14,
        "formula": "C7H8O3",
        "id": "cpd33035",
        "inchikey": "LAQYHRQFABOIFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 140.138,
        "name": "2-methoxyhydroquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:8:9.84;1:9:11.79",
        "pkb": "1:8:-5.64;1:9:-5.03;1:10:-4.90",
        "smiles": "COc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-3-methyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3-methyloctanoate",
            "MetaCyc: CPD-21094"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.68,
        "deltagerr": 0.6,
        "formula": "C9H17O3",
        "id": "cpd33036",
        "inchikey": "VHOZGIBKJJMDLO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.231,
        "name": "3-hydroxy-3-methyloctanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:4.90;1:12:15.08",
        "pkb": "1:12:-2.89",
        "smiles": "CCCCCC(C)(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-dihydroxy-3-isocyanochromen-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-dihydroxy-3-isocyanochromen-2-one; paerucumarin",
            "MetaCyc: CPD-20762"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H6NO4",
        "id": "cpd33037",
        "inchikey": "HZGSNHYHVKXEKT-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 203.154,
        "name": "6,7-dihydroxy-3-isocyanochromen-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.43;1:12:12.06;1:13:7.45",
        "pkb": "1:12:-6.27;1:13:-7.58;1:14:-8.18",
        "smiles": "C#[N+]c1cc2cc(O)c(O)cc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(methylmercury)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(methylmercury)-L-cysteine",
            "MetaCyc: CPD-21196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H9HgNO2S",
        "id": "cpd33038",
        "inchikey": "OMYFBIZVJYGJJA-JIZZDEOASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.771,
        "name": "S-(methylmercury)-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:1.76",
        "pkb": "1:4:9.21",
        "smiles": "C[Hg]SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11E)-dodec-11-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-dodec-11-enoate; 11-dodecenoate",
            "MetaCyc: CPD-17639"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 155.13,
        "deltagerr": 0.98,
        "formula": "C12H21O2",
        "id": "cpd33039",
        "inchikey": "GZZPOFFXKUVNSW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.297,
        "name": "(11E)-dodec-11-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:4.95",
        "pkb": "",
        "smiles": "C=CCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-cyanocobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(benzimidazolyl)]-Cobeta-cyanocobamide; benzimidazolyl cyanocobamide",
            "MetaCyc: CPD-20875"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H84CoN14O14P",
        "id": "cpd33040",
        "inchikey": "NFNNMPVREMGQRJ-GTPYGKMOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1327.324,
        "name": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-cyanocobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:61:16.06;1:62:15.55;1:67:15.06;1:74:14.43;1:82:12.58;1:84:1.82",
        "pkb": "1:74:-2.98;1:78:-1.17;1:81:-0.55;1:82:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9ccccc96)[Co-3]753(C#N)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-hydroxy T-2",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-hydroxy T-2; 3'-hydroxy T-2 toxin; Fusariotoxin T-2; T-2 toxin; insariotoxin",
            "MetaCyc: CPD-18416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H34O9",
        "id": "cpd33041",
        "inchikey": "BXFOFFBJRFZBQZ-FFAXHEMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.527,
        "name": "3'-hydroxy T-2",
        "notes": [
            "GC"
        ],
        "pka": "1:28:13.07",
        "pkb": "1:25:-6.55;1:26:-7.02;1:27:-7.50;1:28:-3.64;1:30:-3.93;1:33:-4.57",
        "smiles": "CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hydroxy-octadecanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-hydroxy-octadecanoic acid; 9-hydroxystearate; 9-hydroxystearic acid; DL-9-hydroxy stearic acid",
            "MetaCyc: CPD-14906"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 244.12,
        "deltagerr": 1.36,
        "formula": "C18H35O3",
        "id": "cpd33042",
        "inchikey": "RKHXDCVAPIMDMG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.473,
        "name": "9-hydroxy-octadecanoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:18.48;1:20:4.62",
        "pkb": "1:19:-1.27",
        "smiles": "CCCCCCCCCC(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17893"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.66,
        "deltagerr": 5.1,
        "formula": "C61H104O9P",
        "id": "cpd33043",
        "inchikey": "MBYVKTIIZNUHKN-NMOBBJTHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1012.461,
        "name": "beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
        "notes": [
            "GC"
        ],
        "pka": "1:62:15.03;1:63:13.20;1:64:14.42;1:65:12.21;1:66:1.62",
        "pkb": "1:62:-2.98;1:63:-3.65;1:64:-3.68;1:65:-3.96;1:69:-4.40",
        "smiles": "C/C(=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-ethoxyaniline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-ethoxyaniline; p-phenetidine",
            "MetaCyc: CPD0-2528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.96,
        "deltagerr": 1.13,
        "formula": "C8H11NO",
        "id": "cpd33044",
        "inchikey": "IMPPGHMHELILKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.181,
        "name": "4-ethoxyaniline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:5.13;1:10:-6.71",
        "smiles": "CCOc1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "huvastatin lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: huvastatin lactone",
            "MetaCyc: CPD-16946"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -153.48,
        "deltagerr": 2.41,
        "formula": "C24H36O6",
        "id": "cpd33045",
        "inchikey": "URCZXARNJBJYET-AEEZTXMNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.545,
        "name": "huvastatin lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:14.54;1:26:15.16",
        "pkb": "1:25:-2.89;1:26:-2.84;1:27:-6.79;1:28:-7.39",
        "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pantethine",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.49,
        "deltagerr": 2.85,
        "formula": "C22H42N4O8S2",
        "id": "cpd33046",
        "inchikey": "DJWYOLJPSHDSAL-ROUUACIJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.716,
        "name": "pantethine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:15.04;1:24:15.63;1:25:15.36;1:26:15.91;1:27:14.62;1:28:16.29;1:31:12.38;1:32:12.98",
        "pkb": "1:27:-2.79;1:28:-2.79;1:31:-3.81;1:32:-3.81",
        "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-pyrazole-1-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-pyrazole-1-carboxamide; mirage; octave; prelude; prochloraz",
            "MetaCyc: CPD-16787"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.25,
        "deltagerr": 2.64,
        "formula": "C15H16Cl3N3O2",
        "id": "cpd33047",
        "inchikey": "IVCITWHJIOQNBI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.669,
        "name": "N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-pyrazole-1-carboxamide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-0.82;1:22:-6.64;1:23:-4.95",
        "smiles": "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxymandelate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxymandelate",
            "MetaCyc: CPD-17655"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -68.61,
        "deltagerr": 0.64,
        "formula": "C8H7O4",
        "id": "cpd33048",
        "inchikey": "OLSDAJRAVOVKLG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.141,
        "name": "3-hydroxymandelate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.37;1:10:13.68;1:11:3.30",
        "pkb": "1:9:-5.97;1:10:-4.13",
        "smiles": "O=C([O-])C(O)c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-bromo-cinnamyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-bromo-cinnamyl acetate",
            "MetaCyc: CPD-14547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.49,
        "deltagerr": 1.16,
        "formula": "C11H11BrO2",
        "id": "cpd33049",
        "inchikey": "VVZGJLGDJHCLPQ-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.111,
        "name": "4-bromo-cinnamyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-7.00",
        "smiles": "CC(=O)OC/C=C/c1ccc(Br)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudin A",
        "abstract_compound": null,
        "aliases": [
            "Name: illudin A",
            "MetaCyc: CPD-20146"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.11,
        "deltagerr": 4.21,
        "formula": "C15H22O3",
        "id": "cpd33050",
        "inchikey": "BEIZYNQPHZLIRC-KBPBESRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.337,
        "name": "illudin A",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.99;1:18:12.72",
        "pkb": "1:16:-6.74;1:17:-3.30;1:18:-3.78",
        "smiles": "CC1(C)CC2=C(C1)[C@](C)(O)C1(CC1)[C@@](C)(O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-etheroleate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-etheroleate; (11Z)-etheroleic acid; (9Z,11Z,1'E)-12-(1'-Ehexenyloxy)-9,11-dodecadienoate; (9Z,11Z,1'E)-12-(1'E-hexenyloxy)-9,11-dodecadienoic acid",
            "MetaCyc: CPD-21302"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -21.77,
        "deltagerr": 1.8,
        "formula": "C18H29O3",
        "id": "cpd33051",
        "inchikey": "NQNHRHWFZHFAAH-KDGONSMOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 293.425,
        "name": "(11Z)-etheroleate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.99",
        "pkb": "1:21:-5.15",
        "smiles": "CCCC/C=C/O/C=C\\C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,15,16-trihydroxydolabrene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,15,16-trihydroxydolabrene",
            "MetaCyc: CPD-21268"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.09,
        "deltagerr": 6.88,
        "formula": "C20H34O3",
        "id": "cpd33052",
        "inchikey": "OEXGWMJSOMQOBP-XVMBTQODSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.487,
        "name": "3beta,15,16-trihydroxydolabrene",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.65;1:22:18.42;1:23:13.87",
        "pkb": "1:21:-2.94;1:22:-1.30;1:23:-3.26",
        "smiles": "C=C1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(C(O)CO)CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "elwesine",
        "abstract_compound": null,
        "aliases": [
            "Name: elwesine",
            "MetaCyc: CPD-19423"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
        "id": "cpd33053",
        "inchikey": "CTECRPNIWSEFRW-IUIKQTSFSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.347,
        "name": "elwesine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.21;1:19:10.05",
        "pkb": "1:17:8.64;1:18:-2.71;1:19:-5.09;1:20:-5.40",
        "smiles": "COc1cc2c(cc1O)C[N@@H+]1CC[C@]23CC[C@H](O)C[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-iminobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-iminobutanoate",
            "MetaCyc: CPD-16013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.05,
        "deltagerr": 1.51,
        "formula": "C4H7NO2",
        "id": "cpd33054",
        "inchikey": "WRBRCYPPGUCRHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 100.097,
        "name": "2-iminobutanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:4.31",
        "pkb": "1:5:3.46",
        "smiles": "CCC(=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6Z)-hexadec-6-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (6Z)-hexadec-6-enoyl-CoA; (6Z)-hexadecenoyl-CoA; 16:1, n-10, cis-6 hexadecenoyl-CoA; delta6-hexadecenoyl-CoA; sapienoyl-CoA",
            "MetaCyc: CPD-17313"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.01,
        "deltagerr": 2.55,
        "formula": "C37H60N7O17P3S",
        "id": "cpd33055",
        "inchikey": "PVZUHJMOMJKUEF-HATLACBZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 999.899,
        "name": "(6Z)-hexadec-6-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCCCCCCCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin C2",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin C2",
            "MetaCyc: CPD-21468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -250.99,
        "deltagerr": 2.93,
        "formula": "C26H39O9",
        "id": "cpd33056",
        "inchikey": "AXNBQBSIDMNOKL-NHYUXXIVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.589,
        "name": "mupirocin C2",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.31;1:29:4.83;1:31:13.83",
        "pkb": "1:27:-2.71;1:30:-6.82;1:31:-3.30;1:32:-9.38;1:34:-4.16;1:35:-5.14",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OCC2=C(OC([C@@H](O)[C@@H](C)[C@H](C)O)C2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid; bongkrek acid; bongkrekic acid",
            "MetaCyc: CPD-21066"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 239.07,
        "deltagerr": 2.83,
        "formula": "C28H35O7",
        "id": "cpd33057",
        "inchikey": "SHCXABJSXUACKU-WUTQZGRKSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.58,
        "name": "(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:3.94;1:32:4.48;1:33:4.99",
        "pkb": "1:35:-4.15",
        "smiles": "CO[C@H](C/C=C\\C=C\\CC/C=C/C[C@H](C)/C=C/C(=C\\C(=O)[O-])CC(=O)[O-])/C(C)=C\\C=C(/C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hexaprenyl-4-aminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hexaprenyl-4-aminophenol",
            "MetaCyc: CPD-15202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 674.99,
        "deltagerr": 3.7,
        "formula": "C36H55NO",
        "id": "cpd33058",
        "inchikey": "LIWLNTGCTKOWBJ-LAAQXVIISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.837,
        "name": "3-hexaprenyl-4-aminophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:10.32",
        "pkb": "1:37:4.74;1:38:-6.31",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-y,y-carotene-1,1'-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-y,y-carotene-1,1'-diol; bacterioruberin",
            "MetaCyc: CPD-18004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 896.66,
        "deltagerr": 5.88,
        "formula": "C50H76O4",
        "id": "cpd33059",
        "inchikey": "UVCQMCCIAHQDAF-RNTVPSGKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.148,
        "name": "(2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-y,y-carotene-1,1'-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:18.52;1:52:18.52;1:53:19.30;1:54:19.30",
        "pkb": "1:51:-0.90;1:52:-1.72;1:53:-0.46;1:54:-1.28",
        "smiles": "CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](CCC(C)(C)O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C85 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C85 dolichol diphosphate; dolichol-17 diphosphate",
            "MetaCyc: CPD-17850"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1328.9,
        "deltagerr": 9.61,
        "formula": "C85H140O7P2",
        "id": "cpd33060",
        "inchikey": "JYWPCELKUAPNCE-UJTSAFTQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1334.976,
        "name": "C85 dolichol diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:86:1.78;1:87:7.42;1:89:3.22",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "malvidin 3-O-rutinoside",
        "abstract_compound": null,
        "aliases": [
            "Name: malvidin 3-O-rutinoside",
            "MetaCyc: CPD-15197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H36O15",
        "id": "cpd33061",
        "inchikey": "CHZZPXBTKZRHEM-DKJRWSDTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.605,
        "name": "malvidin 3-O-rutinoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:7.42;1:32:6.38;1:34:8.06;1:35:13.33;1:36:12.78;1:37:14.86;1:38:14.18;1:39:12.11",
        "pkb": "1:31:-5.87;1:32:-5.97;1:34:-5.53;1:35:-3.61;1:36:-3.65;1:37:-3.61;1:38:-3.68;1:39:-3.95",
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO[C@@H]3C[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-(2-isocyanovinyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-(2-isocyanovinyl)phenol; 4-[(E)-2-isocyanoethenyl]phenol",
            "MetaCyc: CPD-20768"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H8NO",
        "id": "cpd33062",
        "inchikey": "NBVBAAQDSIXIGE-VOTSOKGWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.16,
        "name": "(E)-4-(2-isocyanovinyl)phenol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.73;1:11:9.12",
        "pkb": "1:11:-5.98",
        "smiles": "C#[N+]/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6S)-5-formyl-tetrahydrofolate tri-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-5-formyl-tetrahydrofolate tri-L-glutamate; 5-CHO-THF tri-L-glutamate; 5-formyl-H4F tri-L-glutamate; 5-formyl-THF tri-L-glutamate; N5-formyl-H4F tri-L-glutamate; N5-formyl-H4PteGlu3; N5-formyl-THF tri-L-glutamate; n5-formyltetrahydrofolate tri-L-glutamate",
            "MetaCyc: CPD-17114"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -356.71,
        "deltagerr": 3.84,
        "formula": "C30H33N9O13",
        "id": "cpd33063",
        "inchikey": "ZLOMJLIQXBKNHU-VJANTYMQSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 727.643,
        "name": "(6S)-5-formyl-tetrahydrofolate tri-L-glutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:19.95;1:34:13.64;1:35:14.17;1:38:7.79;1:43:4.44;1:47:3.94;1:49:2.58;1:51:3.54",
        "pkb": "1:32:3.12",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C32 mycocerosyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: C32 mycocerosyl-CoA",
            "MetaCyc: CPD-18577"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 194.64,
        "deltagerr": 3.54,
        "formula": "C53H94N7O17P3S",
        "id": "cpd33064",
        "inchikey": "IRQFBHFINSFTGC-TUYCVSMVSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1226.344,
        "name": "C32 mycocerosyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:62:12.61;1:66:0.92;1:68:5.94;1:69:0.83;1:71:3.27",
        "pkb": "1:57:4.89;1:58:-7.46;1:59:-1.06;1:62:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3-hydroxy-lignoceroyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3-hydroxy-lignoceroyl-CoA",
            "MetaCyc: CPD-15039"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -15.1,
        "deltagerr": 2.94,
        "formula": "C45H78N7O18P3S",
        "id": "cpd33065",
        "inchikey": "QIBKBVRVOFIKLN-JFUOOTSJSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1130.129,
        "name": "(3S)-3-hydroxy-lignoceroyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:60:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5-phosphono-3-pentenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-5-phosphono-3-pentenoate; 2-amino-5-phosphonopentanoate; APPA; L-2-amino-5-phosphono-3-cis-pentenoate; L-APPA",
            "MetaCyc: CPD-16790"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.99,
        "deltagerr": 1.73,
        "formula": "C5H9NO5P",
        "id": "cpd33066",
        "inchikey": "TUMOUMLCWZEIRK-XDSMRRFISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.104,
        "name": "2-amino-5-phosphono-3-pentenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.39;1:9:8.28;1:11:1.58",
        "pkb": "1:6:9.05",
        "smiles": "[NH3+][C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nannochelin C",
        "abstract_compound": null,
        "aliases": [
            "Name: nannochelin C",
            "MetaCyc: CPD-21042"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -339.66,
        "deltagerr": 3.77,
        "formula": "C36H41N4O13",
        "id": "cpd33067",
        "inchikey": "NJZHNIXLUZOOST-KIPNRVANSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 737.739,
        "name": "nannochelin C",
        "notes": [
            "GC"
        ],
        "pka": "1:37:13.89;1:38:14.44;1:46:2.98;1:48:3.49;1:50:4.01;1:51:13.19;1:52:8.48;1:53:9.09",
        "pkb": "1:51:-4.15;1:52:-5.52;1:53:-5.52",
        "smiles": "O=C(CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-])N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-N-acetyl-D-fucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-N-acetyl-D-fucosamine; 3-acetamido-3,6-dideoxy-D-galactose",
            "MetaCyc: CPD-15610"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 58.64,
        "deltagerr": 1.2,
        "formula": "C9H18NO4",
        "id": "cpd33068",
        "inchikey": "BZQFGDMOQWFULP-NXRLNHOXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.245,
        "name": "3-N-acetyl-D-fucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.28;1:12:13.98;1:13:11.37",
        "pkb": "1:10:7.96;1:11:-3.45;1:12:-3.78;1:13:-4.38;1:14:-5.00",
        "smiles": "C=C(C)[NH2+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](C)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "preandiloid C",
        "abstract_compound": null,
        "aliases": [
            "Name: preandiloid C",
            "MetaCyc: CPD-17335"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.76,
        "deltagerr": 9.85,
        "formula": "C25H30O5",
        "id": "cpd33069",
        "inchikey": "ZKKBNTCAKNMLLQ-UVHKRSBMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.509,
        "name": "preandiloid C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:11.45",
        "pkb": "1:26:-5.27;1:28:-7.16;1:30:-4.64",
        "smiles": "CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anthraquinone-2,6-disulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: anthraquinone-2,6-disulfonate",
            "MetaCyc: CPD0-2588"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -243.34,
        "deltagerr": 3.23,
        "formula": "C14H6O8S2",
        "id": "cpd33070",
        "inchikey": "MSSUFHMGCXOVBZ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.317,
        "name": "anthraquinone-2,6-disulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:-3.27;1:22:-2.55",
        "pkb": "1:15:-7.37;1:16:-8.20",
        "smiles": "O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-pentanylhexane-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-pentanylhexane-2,5-dione",
            "MetaCyc: CPD-16999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 145.81,
        "deltagerr": 0.81,
        "formula": "C11H20O2",
        "id": "cpd33071",
        "inchikey": "UUPLCQMQTRJNHR-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.278,
        "name": "(S)-3-pentanylhexane-2,5-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.16",
        "pkb": "1:12:-7.02;1:13:-7.67",
        "smiles": "CCCCC[C@@H](CC(C)=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MnSO4(H2O)5",
        "abstract_compound": null,
        "aliases": [
            "Name: MnSO4(H2O)5; manganese sulfate pentahydrate",
            "MetaCyc: CPD0-2505"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33072",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 241.071,
        "name": "MnSO4(H2O)5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-acetyloxybenzenesulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-acetyloxybenzenesulfonic acid; 4-sulfophenyl acetate",
            "MetaCyc: CPD-16867"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -169.08,
        "deltagerr": 1.2,
        "formula": "C8H7O5S",
        "id": "cpd33073",
        "inchikey": "PCWITQSPDHVTKN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.2,
        "name": "4-acetyloxybenzenesulfonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:-2.47",
        "pkb": "1:9:-7.14",
        "smiles": "CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-norprotosinomenine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-norprotosinomenine",
            "MetaCyc: CPD-21509"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -44.76,
        "deltagerr": 2.41,
        "formula": "C18H22NO4",
        "id": "cpd33074",
        "inchikey": "IZAGEUPZVNIFBT-AWEZNQCLSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.376,
        "name": "(S)-norprotosinomenine",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.34;1:21:9.76",
        "pkb": "1:19:8.85;1:20:-5.10;1:21:-5.10;1:22:-4.77;1:23:-5.39",
        "smiles": "COc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(OC)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melleolide F",
        "abstract_compound": null,
        "aliases": [
            "Name: melleolide F",
            "MetaCyc: CPD-20140"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -179.04,
        "deltagerr": 6.52,
        "formula": "C23H30O6",
        "id": "cpd33075",
        "inchikey": "PAOHIYZPMWDBLO-IDOJSZHESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.486,
        "name": "melleolide F",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.17;1:25:8.70;1:26:10.55;1:28:12.94",
        "pkb": "1:24:-2.77;1:25:-5.77;1:26:-4.00;1:27:-6.99;1:28:-3.70",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DMN",
        "abstract_compound": null,
        "aliases": [
            "Name: DMN; N-methyl-3-pyridinebutanamine; dihydrometanicotine",
            "MetaCyc: CPD-21443"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 56.54,
        "deltagerr": 1.7,
        "formula": "C10H17N2",
        "id": "cpd33076",
        "inchikey": "UZEWTSSWPCYGLO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.258,
        "name": "DMN",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:10.54;1:12:5.56",
        "smiles": "C[NH2+]CCCCc1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-cis-octadecenoyl coenzyme A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-cis-octadecenoyl coenzyme A; 3-cis-octadecenoyl-CoA",
            "MetaCyc: CPD-14922"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -104.69,
        "deltagerr": 2.67,
        "formula": "C39H64N7O17P3S",
        "id": "cpd33077",
        "inchikey": "IOTBMNGZJSHZRE-ZCXUNETKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1027.953,
        "name": "3-cis-octadecenoyl coenzyme A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:52:0.92;1:53:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:49:-3.87",
        "smiles": "CCCCCCCCCCCCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-dihydro-4-hydroxy-2H-pyrrol-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-dihydro-4-hydroxy-2H-pyrrol-2-one; tetramic acid",
            "MetaCyc: CPD-20544"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.23,
        "deltagerr": 1.3,
        "formula": "C4H4NO2",
        "id": "cpd33078",
        "inchikey": "RUXHWBMJNBBYNL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.089,
        "name": "1,5-dihydro-4-hydroxy-2H-pyrrol-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:2:10.81;1:5:15.49;1:6:4.81",
        "pkb": "1:6:-6.47;1:7:-1.10",
        "smiles": "O=C1C=C([O-])CN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanesulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: methanesulfinate",
            "MetaCyc: CPD-15551"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3O2S",
        "id": "cpd33079",
        "inchikey": "XNEFVTBPCXGIRX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 79.093,
        "name": "methanesulfinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:2.00",
        "pkb": "",
        "smiles": "CS(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1-aminopropyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-aminopropyl)phosphonate; (1-aminopropyl)phosphonic acid",
            "MetaCyc: CPD-19549"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -208.2,
        "deltagerr": 0.52,
        "formula": "C3H9NO3P",
        "id": "cpd33080",
        "inchikey": "DELJNDWGTWHHFA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 139.091,
        "name": "(1-aminopropyl)phosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-0.24;1:7:6.94",
        "pkb": "1:4:10.24",
        "smiles": "CCC([NH3+])P(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethylbacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethylbacteriochlorophyllide d",
            "MetaCyc: CPD-18848"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H34MgN4O4",
        "id": "cpd33081",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.972,
        "name": "(31R)-8,12-diethylbacteriochlorophyllide d",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.18;1:39:14.83;1:42:4.10",
        "pkb": "1:39:-2.86;1:40:-7.66",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(C)c5[nH]1~[Mg]41n4c(c(C)c([C@@H](C)O)c4C=5)C=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10,13-epoxy-11-methyl-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,13-epoxy-11-methyl-octadecadienoate; 10,13-epoxy-11-methyl-octadecadienoic acid",
            "MetaCyc: CPD-18205"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -65.95,
        "deltagerr": 1.83,
        "formula": "C19H31O3",
        "id": "cpd33082",
        "inchikey": "TUQVXFOSXOCQCM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.452,
        "name": "10,13-epoxy-11-methyl-octadecadienoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:4.87",
        "pkb": "1:22:-2.67",
        "smiles": "CCCCCc1cc(C)c(CCCCCCCCC(=O)[O-])o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonate",
            "MetaCyc: CPD-18454"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.71,
        "deltagerr": 1.04,
        "formula": "C13H21N2O8",
        "id": "cpd33083",
        "inchikey": "ZJOSXOOPEBJBMC-XLDWROFCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.317,
        "name": "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.38;1:15:12.88;1:16:14.97;1:19:14.32;1:21:3.16;1:22:11.11",
        "pkb": "1:16:-2.88;1:17:-1.04;1:18:-1.64;1:19:-3.10;1:22:-5.17",
        "smiles": "CC(=O)N[C@@H]([C@H](C)O)[C@@H]1O[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy-5-trans-dodecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy-5-trans-dodecenoyl-CoA; (3R)-hydroxy-5E-dodecenoyl-CoA",
            "MetaCyc: CPD-15690"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -269.99,
        "deltagerr": 2.28,
        "formula": "C33H52N7O18P3S",
        "id": "cpd33084",
        "inchikey": "AYORDFMYYBNSBO-GKMLISQESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 959.791,
        "name": "(3R)-hydroxy-5-trans-dodecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:44:-3.87",
        "smiles": "CCCCCC/C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(D-alanyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (D-alanyl)adenylate",
            "MetaCyc: CPD-19306"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -291.97,
        "deltagerr": 3.07,
        "formula": "C13H19N6O8P",
        "id": "cpd33085",
        "inchikey": "ISYFCRWDMNBLTM-VQPBACBFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.302,
        "name": "(D-alanyl)adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:18.54;1:20:13.98;1:21:12.46;1:24:0.77",
        "pkb": "1:14:7.34;1:15:-6.38;1:16:3.94;1:17:-7.46;1:18:-1.06;1:20:-3.67;1:21:-3.85",
        "smiles": "C[C@@H]([NH3+])C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3E)-2-amino-4-formylaminooxy-but-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3E)-2-amino-4-formylaminooxy-but-3-enoate; 4-formylaminooxyvinylglycine; germination-arrest factor",
            "MetaCyc: CPD-20100"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.67,
        "deltagerr": 1.34,
        "formula": "C5H8N2O4",
        "id": "cpd33086",
        "inchikey": "BICCALWGKRVQAV-QPHDTYRISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.129,
        "name": "(2S,3E)-2-amino-4-formylaminooxy-but-3-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:9.55;1:10:1.78",
        "pkb": "1:6:8.51;1:8:-8.95;1:11:-5.36",
        "smiles": "[NH3+][C@@H](/C=C/ONC=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GS-HHQ",
        "abstract_compound": null,
        "aliases": [
            "Name: GS-HHQ; GS-hydroxy-p-hydroquinone",
            "MetaCyc: CPD0-2514"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33087",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "GS-HHQ",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,8-divinyl-bacteriochlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8-divinyl-bacteriochlorophyll a; 3,8-divinyl-bacteriochlorophyll a (phytol); 8-vinyl-bacteriochlorophyll a (phytol)",
            "MetaCyc: CPD-18894"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H71MgN4O6",
        "id": "cpd33088",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.494,
        "name": "3,8-divinyl-bacteriochlorophyll a",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.81;1:51:12.57",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "C=C[C@H]1C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudol",
        "abstract_compound": null,
        "aliases": [
            "Name: illudol",
            "MetaCyc: CPD-20156"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -77.73,
        "deltagerr": 3.7,
        "formula": "C15H24O3",
        "id": "cpd33089",
        "inchikey": "UJMSEIFAJPZTAL-IJSHJKMVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.353,
        "name": "illudol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.22;1:17:18.71;1:18:14.20",
        "pkb": "1:16:-2.77;1:17:-1.18;1:18:-3.12",
        "smiles": "CC1(C)C[C@H]2[C@@H](C1)[C@H](O)C(CO)=C1C[C@@H](O)[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,12-bis(2-carboxyethyl)-19-formyl-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ab-1,15(21H)-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,12-bis(2-carboxyethyl)-19-formyl-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ab-1,15(21H)-dione; mycobilin b",
            "MetaCyc: CPD-19715"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -27.21,
        "deltagerr": 7.07,
        "formula": "C34H32N4O7",
        "id": "cpd33090",
        "inchikey": "RQEKUBKDCOYUDD-BKHCZYBLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.649,
        "name": "8,12-bis(2-carboxyethyl)-19-formyl-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ab-1,15(21H)-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:27:11.99;1:37:11.43;1:38:10.84;1:41:4.32;1:43:3.67",
        "pkb": "1:35:5.97;1:36:1.10;1:45:-3.55",
        "smiles": "C=CC1=C(C)C(=O)N/C1=C/C1=N/C(=C/C2N=C(C(=O)c3[nH]c(C=O)c(C=C)c3C)C(C)=C2CCC(=O)[O-])C(CCC(=O)[O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate; aspirin triggered resolvin D1",
            "MetaCyc: CPD66-59"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 246.12,
        "deltagerr": 2.14,
        "formula": "C22H31O5",
        "id": "cpd33091",
        "inchikey": "OIWTWACQMDFHJG-BJEBZIPWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "7S,8R,17R-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:13.63;1:25:15.11;1:26:4.47",
        "pkb": "1:23:-1.61;1:24:-3.32;1:25:-3.20",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C/C=C\\C=C\\C=C\\[C@@H](O)[C@@H](O)C/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroxybenzoylserine-iron",
        "abstract_compound": null,
        "aliases": [
            "Name: ferric N-(2,3-dihydroxybenzoyl)-L-serine",
            "MetaCyc: CPD-17082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.2,
        "deltagerr": 1.07,
        "formula": "C10H8FeNO6",
        "id": "cpd33092",
        "inchikey": "GRWHJFDPSIMTMT-RGMNGODLSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.023,
        "name": "dihydroxybenzoylserine-iron",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.40;1:11:13.84;1:12:14.82",
        "pkb": "1:12:-2.86;1:13:-6.80;1:14:-5.55;1:15:-1.98;1:16:-7.97",
        "smiles": "O=C1N[C@@H](CO)C(=O)O[Fe]2Oc3cccc1c3O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-deoxo-20-dihydrorosamicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-deoxo-20-dihydrorosamicin",
            "MetaCyc: CPD-18073"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H54NO8",
        "id": "cpd33093",
        "inchikey": "QBBYUEGIXAMUPX-RBVKXQQESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.769,
        "name": "20-deoxo-20-dihydrorosamicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:14.62;1:36:12.83",
        "pkb": "1:32:9.00;1:33:-6.18;1:34:-2.97;1:35:-7.13;1:36:-3.75;1:37:-5.46;1:39:-4.72;1:40:-4.09",
        "smiles": "CC[C@H]1C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N-diethylethanamine oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N-diethylethanamine oxide; triethylamine N-oxide; triethylamine oxide",
            "MetaCyc: CPD-14564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.51,
        "deltagerr": 2.18,
        "formula": "C6H15NO",
        "id": "cpd33094",
        "inchikey": "LFMTUFVYMCDPGY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 118.198,
        "name": "N,N-diethylethanamine oxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:4.24",
        "smiles": "CC[N+]([O-])(CC)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-1-butanol; 4-aminobutan-1-ol; 4-aminobutanol; 4-hydroxy-n-butylamine",
            "MetaCyc: CPD-16892"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 73.01,
        "deltagerr": 0.45,
        "formula": "C4H12NO",
        "id": "cpd33095",
        "inchikey": "BLFRQYKZFKYQLO-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.145,
        "name": "4-amino-1-butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.97",
        "pkb": "1:5:9.90;1:6:-2.37",
        "smiles": "[NH3+]CCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassicicene B",
        "abstract_compound": null,
        "aliases": [
            "Name: brassicicene B",
            "MetaCyc: CPD-16832"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.57,
        "deltagerr": 3.92,
        "formula": "C21H34O4",
        "id": "cpd33096",
        "inchikey": "LJCHDOYLNWEGEZ-QDQHEPIASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.497,
        "name": "brassicicene B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.77;1:23:19.43;1:24:13.44",
        "pkb": "1:22:-0.48;1:23:-1.09;1:24:-3.48;1:25:-4.12",
        "smiles": "COCC1(O)CC[C@@H]2/C1=C\\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)CC(O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,7,2',4'-pentamethylquercetagetin 3'-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,7,2',4'-pentamethylquercetagetin 3'-O-beta-D-glucoside",
            "MetaCyc: CPD-14864"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -349.97,
        "deltagerr": 4.31,
        "formula": "C26H30O14",
        "id": "cpd33097",
        "inchikey": "WMFKOOZSWDLSGH-SMEJDQOCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.515,
        "name": "3,6,7,2',4'-pentamethylquercetagetin 3'-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:15.03;1:28:13.20;1:29:7.73;1:31:14.42;1:32:12.20",
        "pkb": "1:27:-2.98;1:28:-3.65;1:29:-5.59;1:31:-3.68;1:32:-3.95;1:33:-4.77;1:34:-5.29;1:39:-4.19",
        "smiles": "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hex",
        "abstract_compound": null,
        "aliases": [
            "Name: Hex",
            "MetaCyc: X-HEX-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33098",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Hex",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-phospho-beta-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-phospho-beta-D-galactose; beta-D-galactose 6-phosphate",
            "MetaCyc: CPD-15712"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.34,
        "deltagerr": 0.28,
        "formula": "C6H11O9P",
        "id": "cpd33099",
        "inchikey": "NBSCHQHZLSJFNQ-FPRJBGLDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "6-phospho-beta-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.69;1:8:14.90;1:9:13.62;1:10:11.30;1:11:1.22;1:12:6.25",
        "pkb": "1:7:-3.65;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:15:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusicoccin P",
        "abstract_compound": null,
        "aliases": [
            "Name: fusicoccin P",
            "MetaCyc: CPD-16839"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -231.72,
        "deltagerr": 4.56,
        "formula": "C27H44O9",
        "id": "cpd33100",
        "inchikey": "VOMYWCJIBGWNMX-ODELHIPGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 512.639,
        "name": "fusicoccin P",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:15.17;1:29:14.70;1:30:14.29;1:31:13.11;1:32:13.78;1:33:12.20",
        "pkb": "1:28:-2.98;1:29:-3.01;1:30:-3.29;1:31:-3.65;1:32:-3.68;1:33:-3.95;1:34:-3.92;1:35:-4.57",
        "smiles": "COC[C@H]1CC[C@@H]2/C1=C\\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lolitrem B",
        "abstract_compound": null,
        "aliases": [
            "Name: lolitrem B",
            "MetaCyc: CPD-17202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H55NO7",
        "id": "cpd33101",
        "inchikey": "HGBZMCXKHKZYBF-SAQYREPDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 685.899,
        "name": "lolitrem B",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.59;1:43:16.89;1:45:13.16",
        "pkb": "1:45:-3.60;1:46:-4.03;1:47:-4.71;1:48:-5.19;1:49:-4.36;1:50:-3.60",
        "smiles": "CC(C)=CC1OC2C3OC34[C@H](CC[C@]3(C)[C@@]5(C)c6[nH]c7ccc8c(c7c6C[C@@H]5CC[C@@]43O)CC3C(C8=O)C(C)(C)OC3(C)C)O[C@@H]2C(C)(C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4,4-trifluoro-1-{3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl}butan-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4,4-trifluoro-1-{3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl}butan-1-one; BDM41420; sMARt-420",
            "MetaCyc: CPD-20006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H19F3N2O2",
        "id": "cpd33102",
        "inchikey": "IBVDSAFESRHIBV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.344,
        "name": "4,4,4-trifluoro-1-{3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl}butan-1-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:2.54;1:23:-1.19",
        "smiles": "O=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1ccccc1)=NO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-4,5-dihydroxy-6-one-heptanoate 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-4,5-dihydroxy-6-one-heptanoate 7-phosphate; 2-amino-4,5-dihydroxy-6-one-heptanoic acid 7-phosphate; 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoate; 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid; 2-amino-4,5-dihydroxy-6-oxo-7-(phosphooxy)heptanoate",
            "MetaCyc: CPD-14872"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -309.4,
        "deltagerr": 0.39,
        "formula": "C7H12NO9P",
        "id": "cpd33103",
        "inchikey": "OABFYXXSGQYCAM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.147,
        "name": "2-amino-4,5-dihydroxy-6-one-heptanoate 7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:16.55;1:9:14.82;1:11:12.36;1:12:1.88;1:14:1.04;1:16:6.36",
        "pkb": "1:8:8.81;1:9:-3.26;1:11:-3.95",
        "smiles": "[NH3+]C(CC(O)C(O)C(=O)COP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(hexadecanoyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (hexadecanoyl)adenylate; (palmitoyl)adenylate",
            "MetaCyc: CPD-18709"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -268.12,
        "deltagerr": 3.33,
        "formula": "C26H43N5O8P",
        "id": "cpd33104",
        "inchikey": "CMRDSXPYXCUXMI-VJUOEERUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.628,
        "name": "(hexadecanoyl)adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:18.54;1:33:13.98;1:34:12.46;1:36:0.83",
        "pkb": "1:27:-6.38;1:28:3.94;1:29:-7.80;1:30:-1.06;1:33:-3.67;1:34:-3.85;1:38:-5.00",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Gal-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-Gal-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol; beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-16883"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 616.74,
        "deltagerr": 6.81,
        "formula": "C69H113NO17P2",
        "id": "cpd33105",
        "inchikey": "WZXSCLOEBAZOTJ-JSHNHENHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1290.596,
        "name": "beta-D-Gal-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:70:11.90;1:71:15.03;1:74:13.46;1:75:12.96;1:76:14.43;1:77:12.42;1:79:3.17;1:80:1.73",
        "pkb": "1:71:-2.98;1:74:-3.65;1:75:-3.64;1:76:-3.68;1:77:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a dimer of adjacent 2'-deoxycytidines in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: a dimer of adjacent 2'-deoxycytidines in DNA",
            "MetaCyc: CPD-20741"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H22N6O16P3R2",
        "id": "cpd33106",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a dimer of adjacent 2'-deoxycytidines in DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.24;1:27:3.15;1:31:2.71;1:33:1.98",
        "pkb": "1:20:-9.97;1:21:1.50;1:22:2.34;1:37:-5.09;1:38:-4.49",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])O*)N1C(=O)N=C(N)C3C4C(N)=NC(=O)N2C4C31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-decyl-4-undecyloxetan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-decyl-4-undecyloxetan-2-one",
            "MetaCyc: CPD-19868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.84,
        "deltagerr": 1.91,
        "formula": "C24H46O2",
        "id": "cpd33107",
        "inchikey": "QDVYKQXNQLEOKC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.626,
        "name": "3-decyl-4-undecyloxetan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:25:-7.11",
        "smiles": "CCCCCCCCCCCC1OC(=O)C1CCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Cys]-S-bimane",
        "abstract_compound": null,
        "aliases": [
            "Name: [Cys]-S-bimane",
            "MetaCyc: CPD-21176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.91,
        "deltagerr": 2.88,
        "formula": "C13H17N3O4S",
        "id": "cpd33108",
        "inchikey": "NMURTHXSOSFFBJ-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.355,
        "name": "[Cys]-S-bimane",
        "notes": [
            "GC"
        ],
        "pka": "1:19:1.91",
        "pkb": "1:14:9.14;1:17:-4.55",
        "smiles": "Cc1c(C)n2c(CSC[C@H]([NH3+])C(=O)[O-])c(C)c(=O)n2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-hydroxyoctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxyoctanoate",
            "MetaCyc: CPD-21102"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.48,
        "deltagerr": 0.54,
        "formula": "C8H15O3",
        "id": "cpd33109",
        "inchikey": "KDMSVYIHKLZKET-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.205,
        "name": "8-hydroxyoctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:16.84;1:10:4.87",
        "pkb": "1:9:-1.99",
        "smiles": "O=C([O-])CCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-sesaminol 2-O-beta-D-gentiotrioside",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-sesaminol 2-O-beta-D-gentiotrioside",
            "MetaCyc: CPD-14841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -636.36,
        "deltagerr": 9.66,
        "formula": "C38H48O22",
        "id": "cpd33110",
        "inchikey": "WMXFTQYMJYZSGZ-GWBHEEHPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 856.784,
        "name": "(+)-sesaminol 2-O-beta-D-gentiotrioside",
        "notes": [
            "GC"
        ],
        "pka": "1:41:13.42;1:42:13.01;1:43:13.94;1:44:14.54;1:45:15.07;1:46:12.20;1:47:12.58;1:48:11.75",
        "pkb": "1:41:-3.65;1:42:-3.65;1:43:-3.68;1:44:-3.68;1:45:-3.68;1:46:-3.95;1:47:-3.95;1:48:-3.95",
        "smiles": "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Oc4cc5c(cc4[C@H]4OC[C@@H]6[C@@H](c7ccc8c(c7)OCO8)OC[C@H]46)OCO5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerolphosphate (1,2-di-cis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerolphosphate (1,2-di-cis-vaccenoyl)",
            "MetaCyc: CPD-18400"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -574.2,
        "deltagerr": 3.15,
        "formula": "C42H77O13P2",
        "id": "cpd33111",
        "inchikey": "JUWFWNRVCXDDFB-ZKIXVCMUSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.01,
        "name": "phosphatidylglycerolphosphate (1,2-di-cis-vaccenoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:13.70;1:47:1.35;1:48:6.53;1:50:2.04",
        "pkb": "1:43:-3.41;1:44:-6.74;1:45:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3E)-phycocyanobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3E)-phycocyanobilin",
            "MetaCyc: CPD-17222"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 5.47,
        "deltagerr": 9.79,
        "formula": "C33H36N4O6",
        "id": "cpd33112",
        "inchikey": "INPDFIMLLXXDOQ-UAWLBFNISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.671,
        "name": "(2R,3E)-phycocyanobilin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.00;1:35:16.95;1:36:11.62;1:37:15.41;1:39:3.86;1:41:4.45",
        "pkb": "1:34:5.87;1:43:-3.42",
        "smiles": "C/C=C1C(=C/c2[nH]c(/C=C3\\N=C(/C=C4\\NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)/NC(=O)[C@@H]/1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adenylylcoelenterazine disulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: adenylylcoelenterazine disulfonate; coelenterazine disulfonate adenylate",
            "MetaCyc: CPD-20237"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -358.97,
        "deltagerr": 5.71,
        "formula": "C36H30N8O15PS2",
        "id": "cpd33113",
        "inchikey": "PNHDPLVXOCIMIE-RLRJIRQBSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 909.771,
        "name": "adenylylcoelenterazine disulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:46:12.60;1:48:0.55;1:51:-2.53;1:54:-2.26",
        "pkb": "1:38:4.92;1:39:-7.46;1:40:-1.66;1:42:2.21;1:46:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])Oc2c(Cc3ccc(OS(=O)(=O)[O-])cc3)nc3c(Cc4ccccc4)nc(-c4ccc(OS(=O)(=O)[O-])cc4)cn23)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a nascent peptidoglycan (meso-DAP containing) with GlcNAc terminus",
        "abstract_compound": null,
        "aliases": [
            "Name: a nascent peptidoglycan (meso-DAP containing) with GlcNAc terminus",
            "MetaCyc: CPD-18808"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 611.6,
        "deltagerr": 8.09,
        "formula": "C92H147N7O27P2",
        "id": "cpd33114",
        "inchikey": "ZJUCBLJPWMJPPP-ZBZLBUFYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1845.151,
        "name": "a nascent peptidoglycan (meso-DAP containing) with GlcNAc terminus",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:95:13.53;1:99:12.95;1:111:4.08;1:112:1.52;1:114:3.54;1:116:3.00;1:118:2.10",
        "pkb": "1:93:9.53",
        "smiles": "CC(=O)N[C@H]1C(OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0); M(IP)2C-2 (C24); M(IP)2C-B (C24); inositol phosphomannosylinositol phosphoceramide B (18:0/24:0); inositol phosphomannosylinositol phosphoceramide B (C24)",
            "MetaCyc: CPD-16366"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -990.84,
        "deltagerr": 5.44,
        "formula": "C60H115NO25P2",
        "id": "cpd33115",
        "inchikey": "UGJKYEVDBCDQBN-HLBLIWGQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1312.508,
        "name": "Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:66:13.60;1:72:13.24;1:73:14.12;1:74:12.57;1:75:12.92;1:76:12.06;1:77:2.14;1:79:1.54",
        "pkb": "1:66:-3.68;1:72:-3.67;1:73:-3.67;1:74:-3.65;1:75:-3.67;1:76:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(glutathion-S-yl)-propene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(glutathion-S-yl)-propene",
            "MetaCyc: CPD-17444"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -2.05,
        "deltagerr": 1.38,
        "formula": "C13H20N3O6S",
        "id": "cpd33116",
        "inchikey": "HYWLPDOKCGRIQZ-IUCAKERBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.377,
        "name": "2-(glutathion-S-yl)-propene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.46;1:16:14.66;1:19:1.81;1:22:3.78",
        "pkb": "1:14:9.31;1:17:-1.83",
        "smiles": "C=CCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4S,5R)-2,4,5-trihydroxyhexanal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4S,5R)-2,4,5-trihydroxyhexanal; D-ribo-2,4,5-trihydroxyhexanal; aldehydo-D-paratose",
            "MetaCyc: CPD-16414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.01,
        "deltagerr": 0.26,
        "formula": "C6H12O4",
        "id": "cpd33117",
        "inchikey": "GNTQICZXQYZQNE-PBXRRBTRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "(2R,4S,5R)-2,4,5-trihydroxyhexanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.55;1:9:13.40;1:10:14.17",
        "pkb": "1:7:-7.58;1:8:-3.01;1:9:-3.44;1:10:-3.18",
        "smiles": "C[C@@H](O)[C@@H](O)C[C@@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fenbendazole S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: fenbendazole S-oxide; fenbendazole sulfoxide",
            "MetaCyc: CPD-20526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13N3O3S",
        "id": "cpd33118",
        "inchikey": "BEZZFPOZAYTVHN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.346,
        "name": "fenbendazole S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:16:9.26;1:18:13.93",
        "pkb": "1:17:3.57;1:18:-1.84;1:20:-8.20",
        "smiles": "COC(=O)Nc1nc2cc(S(=O)c3ccccc3)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl phosphate; 20-hydroxyecdysone 22-phosphate",
            "MetaCyc: CPD-15595"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -436.55,
        "deltagerr": 9.48,
        "formula": "C27H43O10P",
        "id": "cpd33119",
        "inchikey": "VQMWDPXOYFYYKP-KHQAIKDHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.604,
        "name": "(22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:18.25;1:29:14.27;1:30:15.10;1:31:15.67;1:32:13.82;1:33:13.35;1:34:1.67;1:36:6.70",
        "pkb": "1:29:-3.16;1:30:-3.15;1:31:-2.63;1:32:-3.34;1:33:-3.33",
        "smiles": "CC(C)(O)CC[C@@H](OP(=O)([O-])[O-])C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-3-methylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-3-methylbenzoate; 4-hydroxy-3-methylbenzoic acid",
            "MetaCyc: CPD-18291"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.76,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd33120",
        "inchikey": "LTFHNKUKQYVHDX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.141,
        "name": "4-hydroxy-3-methylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.03;1:10:4.38",
        "pkb": "1:9:-6.05",
        "smiles": "Cc1cc(C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxidized krill luciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: oxidized krill luciferin",
            "MetaCyc: CPD-20204"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -177.81,
        "deltagerr": 4.78,
        "formula": "C33H39N4O9",
        "id": "cpd33121",
        "inchikey": "VMGFYXBYQDFQNZ-KOKIPHPPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 634.685,
        "name": "oxidized krill luciferin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:13.22;1:37:10.84;1:38:14.96;1:40:3.49;1:45:4.20;1:46:12.10",
        "pkb": "1:35:6.86;1:38:-2.82;1:43:-0.80;1:46:-3.86",
        "smiles": "C=CC1=C(C)C(=O)NC1(O)Cc1[nH]c(CC2=C(C)C3C(=O)C(=O)/C(=C4\\N[C@H](C(=O)[O-])[C@@H](C)[C@@H]4CCC(=O)[O-])C3[NH2+]2)c(CC)c1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-bis(aminopropyl)spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N4-bis(aminopropyl)spermidine",
            "MetaCyc: CPD-17107"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": 57.46,
        "deltagerr": 2.38,
        "formula": "C13H38N5",
        "id": "cpd33122",
        "inchikey": "FMTAVYOBEGHWPT-UHFFFAOYSA-R",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.477,
        "name": "N4-bis(aminopropyl)spermidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:14:10.24;1:15:10.67;1:16:9.88;1:17:9.45",
        "smiles": "[NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-1-butanol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-1-butanol acetate; 2-methyl-1-butyl acetate",
            "MetaCyc: CPD-19624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.84,
        "deltagerr": 0.61,
        "formula": "C7H14O2",
        "id": "cpd33123",
        "inchikey": "XHIUFYZDQBSEMF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.186,
        "name": "2-methyl-1-butanol acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-6.99",
        "smiles": "CCC(C)COC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10Z,12Z)-octadeca-8,10,12-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10Z,12Z)-octadeca-8,10,12-trienoate; (8E,10Z,12Z)-octadeca-8,10,12-trienoic acid; trans,cis,cis-octadeca-8,10,12-trienoate",
            "MetaCyc: CPD-17615"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.51,
        "deltagerr": 1.54,
        "formula": "C18H29O2",
        "id": "cpd33124",
        "inchikey": "DQGMPXYVZZCNDQ-ZUHOWUEJSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.426,
        "name": "(8E,10Z,12Z)-octadeca-8,10,12-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.96",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C=C/C=C/CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol; (R)-2-(hydroxymethyl)erythritol; L-apiitol",
            "MetaCyc: CPD-20948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.3,
        "deltagerr": 0.37,
        "formula": "C5H12O5",
        "id": "cpd33125",
        "inchikey": "SDXWEZQDLHNYFR-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.147,
        "name": "(R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.97;1:7:14.80;1:8:15.39;1:9:13.81;1:10:12.21",
        "pkb": "1:6:-2.98;1:7:-3.14;1:8:-3.14;1:9:-3.63;1:10:-3.99",
        "smiles": "OC[C@@H](O)C(O)(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoate",
            "MetaCyc: CPD-17511"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -33.6,
        "deltagerr": 1.5,
        "formula": "C9H9O4",
        "id": "cpd33126",
        "inchikey": "MPMDLNLJFJLITQ-RBSILHGTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.168,
        "name": "3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:17.43;1:12:3.12",
        "pkb": "1:10:-1.74;1:11:-9.83",
        "smiles": "O=C([O-])C(=O)/C=C1/C=C[C@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-4-hydroxyquinoline",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-4-hydroxyquinoline; 4-hydroxy-2-methylquinoline",
            "MetaCyc: CPD-15907"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.18,
        "deltagerr": 1.18,
        "formula": "C10H9NO",
        "id": "cpd33127",
        "inchikey": "NWINIEGDLHHNLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.187,
        "name": "2-methyl-4-hydroxyquinoline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:10.79",
        "pkb": "1:11:3.16;1:12:-4.24",
        "smiles": "Cc1cc(O)c2ccccc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-phospho-JI-20A",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-phospho-JI-20A",
            "MetaCyc: CPD-15229"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -78.46,
        "deltagerr": 2.88,
        "formula": "C19H43N5O12P",
        "id": "cpd33128",
        "inchikey": "KJWHNKZLQYVMOX-SBBYWOSISA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.549,
        "name": "3'-phospho-JI-20A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:12.75;1:29:1.12;1:31:6.13",
        "pkb": "1:20:9.28;1:21:8.40;1:22:8.89;1:23:7.55;1:24:9.74;1:27:-3.78",
        "smiles": "C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10E)-heptadec-10-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E)-heptadec-10-enoate; 10-trans-heptadecenoate; 10-trans-heptadecenoic acid; 10E-heptadecenoate",
            "MetaCyc: CPD-15679"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 260.32,
        "deltagerr": 1.33,
        "formula": "C17H31O2",
        "id": "cpd33129",
        "inchikey": "GDTXICBNEOEPAZ-BQYQJAHWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.431,
        "name": "(10E)-heptadec-10-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:5.02",
        "pkb": "",
        "smiles": "CCCCCC/C=C/CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxymethylene acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxymethylene acetate",
            "MetaCyc: CPD-19002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.73,
        "deltagerr": 0.46,
        "formula": "C3H6O3",
        "id": "cpd33130",
        "inchikey": "JYVNDCLJHKQUHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.079,
        "name": "hydroxymethylene acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.94",
        "pkb": "1:4:-3.70;1:5:-7.07",
        "smiles": "CC(=O)OCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-hydroxycalonectrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-hydroxycalonectrin",
            "MetaCyc: CPD-18502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O7",
        "id": "cpd33131",
        "inchikey": "OMBCNOXJYCTBAT-ORLMPQSVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.41,
        "name": "8-hydroxycalonectrin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.59",
        "pkb": "1:20:-6.71;1:21:-7.31;1:22:-2.98;1:24:-3.93;1:26:-4.57",
        "smiles": "CC(=O)OC[C@]12CC(O)C(C)=CC1OC1[C@H](OC(C)=O)C[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ozone",
        "abstract_compound": null,
        "aliases": [
            "Name: ozone",
            "MetaCyc: CPD-19034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O3",
        "id": "cpd33132",
        "inchikey": "CBENFWSGALASAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 47.998,
        "name": "ozone",
        "notes": [
            "GC"
        ],
        "pka": "1:2:-1.27",
        "pkb": "",
        "smiles": "O=[O+][O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cer(d18:0/26:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cer(d18:0/26:0); N-(hexacosanoyl)-sphinganine; N-hexacosanoylsphinganine; ceramide A (C26); ceramide-1 (C26); ceramide-1 (sphinganine:N-C26:0)",
            "MetaCyc: CPD-16353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 820.2,
        "deltagerr": 3.55,
        "formula": "C44H89NO3",
        "id": "cpd33133",
        "inchikey": "NWERZHCPHDHUMO-WZYYJWNZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 680.192,
        "name": "Cer(d18:0/26:0)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:13.83;1:46:15.23;1:47:14.49",
        "pkb": "1:46:-2.79;1:47:-3.01;1:48:-1.04",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambathizon",
        "abstract_compound": null,
        "aliases": [
            "Name: ambathizon; amithiozone; benthiozone; benzothiozane; benzothiozon; thioacetazone",
            "MetaCyc: CPD-19994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H12N4OS",
        "id": "cpd33134",
        "inchikey": "SRVJKTDHMYAMHA-WUXMJOGZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.291,
        "name": "ambathizon",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.56;1:13:14.14;1:14:11.71",
        "pkb": "1:12:2.49;1:15:-4.71",
        "smiles": "CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusicocca-1,10(14)-diene-16-(hydroxymethyl)-3,8beta-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: fusicocca-1,10(14)-diene-16-(hydroxymethyl)-3,8beta-diol",
            "MetaCyc: CPD-16829"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.73,
        "deltagerr": 3.95,
        "formula": "C21H34O3",
        "id": "cpd33135",
        "inchikey": "PLJKAXMGXOUMBM-KNAIKSRTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.498,
        "name": "fusicocca-1,10(14)-diene-16-(hydroxymethyl)-3,8beta-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.77;1:23:13.44",
        "pkb": "1:22:-0.71;1:23:-3.48;1:24:-4.12",
        "smiles": "COCC1(O)CC[C@@H]2/C1=C\\[C@@]1(C)CCC(C(C)C)=C1CC(O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apigenin-7-O-gentiobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: apigenin-7-O-gentiobioside",
            "MetaCyc: CPD-14824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -425.0,
        "deltagerr": 4.29,
        "formula": "C27H30O15",
        "id": "cpd33136",
        "inchikey": "XDMJJZUUHWWITI-IPOZFMEPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.525,
        "name": "apigenin-7-O-gentiobioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:8.74;1:30:7.30;1:32:15.04;1:33:14.46;1:34:13.49;1:35:12.99;1:36:12.43;1:37:11.91",
        "pkb": "1:29:-6.39;1:30:-6.43;1:32:-3.65;1:33:-3.65;1:34:-3.68;1:35:-3.68;1:36:-3.95;1:37:-3.95",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-trans-iridodial",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-trans-iridodial",
            "MetaCyc: CPD-21279"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.14,
        "deltagerr": 0.92,
        "formula": "C10H16O2",
        "id": "cpd33137",
        "inchikey": "HMCYXRFNNOPPPR-NKSXPTFNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.235,
        "name": "cis-trans-iridodial",
        "notes": [
            "GC"
        ],
        "pka": "1:8:17.68;1:10:18.91",
        "pkb": "1:11:-6.73;1:12:-7.33",
        "smiles": "CC(C=O)[C@H]1CC[C@H](C)[C@H]1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4R,6R)-2,4,6-trimethylhexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,6R)-2,4,6-trimethylhexacosanoate; (2R,4R,6R)-2,4,6-trimethylhexacosanoic acid; C29 mycocerosate; C29 mycocerosic acid",
            "MetaCyc: CPD-19332"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 516.81,
        "deltagerr": 2.31,
        "formula": "C29H57O2",
        "id": "cpd33138",
        "inchikey": "SZBIWBPFMWQSAU-JCYYIGJDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.768,
        "name": "(2R,4R,6R)-2,4,6-trimethylhexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:5.04",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "olivoretin B",
        "abstract_compound": null,
        "aliases": [
            "Name: olivoretin B",
            "MetaCyc: CPD-18341"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H43N3O2",
        "id": "cpd33139",
        "inchikey": "HQINLFPKZPQGGD-HRLBTMOQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.678,
        "name": "olivoretin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:17.21;1:31:13.24",
        "pkb": "1:32:-0.64;1:33:-3.32;1:34:-4.43",
        "smiles": "C=C[C@@]1(C)CC[C@@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](COC)NC(=O)[C@H](C(C)C)N3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[2-chloro-6-(4-chloro-1H-pyrrol-3-yl)phenyl]hydroxylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[2-chloro-6-(4-chloro-1H-pyrrol-3-yl)phenyl]hydroxylamine",
            "MetaCyc: CPD-15917"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.43,
        "deltagerr": 1.82,
        "formula": "C10H8Cl2N2O",
        "id": "cpd33140",
        "inchikey": "LWROVQUNUGNVMU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.092,
        "name": "N-[2-chloro-6-(4-chloro-1H-pyrrol-3-yl)phenyl]hydroxylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:16.31;1:14:11.94;1:15:14.99",
        "pkb": "1:14:3.52;1:15:-2.78",
        "smiles": "ONc1c(Cl)cccc1-c1c[nH]cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiomarinol F",
        "abstract_compound": null,
        "aliases": [
            "Name: thiomarinol F",
            "MetaCyc: CPD-17955"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -199.33,
        "deltagerr": 3.22,
        "formula": "C30H42N2O9S2",
        "id": "cpd33141",
        "inchikey": "FALNLLBJTDMUIP-KJTKGZELSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.79,
        "name": "thiomarinol F",
        "notes": [
            "GC"
        ],
        "pka": "1:17:16.42;1:31:8.74;1:32:14.04;1:36:13.50;1:37:14.80;1:38:12.86",
        "pkb": "1:36:-3.47;1:37:-3.33;1:38:-3.62;1:41:-4.19",
        "smiles": "CC(=O)[C@H](C)/C=C/C[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "wogonin 7-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: wogonin 7-O-beta-D-glucoside; wogonin 7-O-glucoside",
            "MetaCyc: CPD-15175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -251.87,
        "deltagerr": 3.16,
        "formula": "C22H22O10",
        "id": "cpd33142",
        "inchikey": "YLOZPZMPWNUOJV-DRASZATQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.41,
        "name": "wogonin 7-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.03;1:25:7.84;1:26:13.20;1:27:14.42;1:28:12.20",
        "pkb": "1:23:-2.98;1:25:-6.35;1:26:-3.65;1:27:-3.68;1:28:-3.95;1:29:-4.94;1:31:-5.68;1:32:-4.23",
        "smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferide 3-O-beta-D-glucopyranosyl -(1->2)-O-alpha-L-rhamnoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferide 3-O-beta-D-glucopyranosyl -(1->2)-O-alpha-L-rhamnoside; kaempferol 3-glucopyranosyl-2'-rhamnoside",
            "MetaCyc: CPD-14962"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -403.68,
        "deltagerr": 4.47,
        "formula": "C28H31O15",
        "id": "cpd33143",
        "inchikey": "XALLBOXWXDZADT-YHSXZBFWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.552,
        "name": "kaempferide 3-O-beta-D-glucopyranosyl -(1->2)-O-alpha-L-rhamnoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:7.97;1:30:6.38;1:31:15.05;1:32:14.47;1:34:13.52;1:35:13.01;1:36:12.44;1:37:11.91",
        "pkb": "1:29:-7.70;1:30:-6.40;1:31:-3.61;1:32:-3.65;1:34:-3.68;1:35:-3.68;1:36:-3.95;1:37:-3.95",
        "smiles": "COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MTK-7",
        "abstract_compound": null,
        "aliases": [
            "Name: MTK-7; methionaquinone-7",
            "MetaCyc: CPD-15876"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 775.06,
        "deltagerr": 4.89,
        "formula": "C46H64O2S",
        "id": "cpd33144",
        "inchikey": "CCEUXAUPUPCAQR-LJWNYQGCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 681.07,
        "name": "MTK-7",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:47:-7.40;1:48:-9.12",
        "smiles": "CSC1=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxononanoyl-N-acetylcysteamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxononanoyl-N-acetylcysteamine",
            "MetaCyc: CPD-19919"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.06,
        "deltagerr": 1.39,
        "formula": "C14H25NO3S",
        "id": "cpd33145",
        "inchikey": "BULICZBEWYVKKA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.416,
        "name": "3-oxononanoyl-N-acetylcysteamine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:10.12;1:15:15.54",
        "pkb": "1:16:-1.58;1:17:-7.73;1:18:-6.15",
        "smiles": "CC(=O)NCCSC(=O)CC(=O)CCCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-cembratriene-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-cembratriene-ol",
            "MetaCyc: CPD-18855"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 347.18,
        "deltagerr": 3.46,
        "formula": "C20H34O",
        "id": "cpd33146",
        "inchikey": "YAPXSYXFLHDPCK-TWZJLWADSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "beta-cembratriene-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:18.59",
        "pkb": "1:21:-1.23",
        "smiles": "C/C1=C\\CCC(C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-2-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-2-propanol; 2-methylpropan-2-ol; TBA; tert-butyl alcohol; tertiary butyl alcohol",
            "MetaCyc: CPD-19012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.12,
        "deltagerr": 0.5,
        "formula": "C4H10O",
        "id": "cpd33147",
        "inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.122,
        "name": "2-methyl-2-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.09",
        "pkb": "1:5:-1.45",
        "smiles": "CC(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-N-hydroxyrifampicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-N-hydroxyrifampicin",
            "MetaCyc: CPD-18728"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -197.25,
        "deltagerr": 5.06,
        "formula": "C43H59N4O13",
        "id": "cpd33148",
        "inchikey": "KCQOVEKQXVJLSR-NQUZFYFYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 838.95,
        "name": "2'-N-hydroxyrifampicin",
        "notes": [
            "GC"
        ],
        "pka": "1:44:14.05;1:49:15.38;1:50:14.91;1:51:6.71;1:53:9.20;1:56:14.51",
        "pkb": "1:45:7.54;1:46:-3.93;1:49:-2.99;1:50:-3.00;1:51:-6.10;1:53:-5.90;1:56:-3.07",
        "smiles": "CO[C@H]1/C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/N(O)N2CC[NH+](C)CC2)C(=C4O)NC(=O)/C(C)=C\\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nikkomycin Z",
        "abstract_compound": null,
        "aliases": [
            "Name: nikkomycin Z",
            "MetaCyc: CPD-18548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.05,
        "deltagerr": 1.64,
        "formula": "C20H25N5O10",
        "id": "cpd33149",
        "inchikey": "WWJFFVUVFNBJTN-VHDFTHOZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.445,
        "name": "nikkomycin Z",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:18.92;1:23:9.75;1:24:12.08;1:26:8.76;1:30:12.92;1:33:2.61",
        "pkb": "1:21:7.77;1:22:3.51;1:26:-5.84;1:30:-3.79",
        "smiles": "C[C@@H]([C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "polymyxin B2",
        "abstract_compound": null,
        "aliases": [
            "Name: polymyxin B2",
            "MetaCyc: CPD-16462"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -358.47,
        "deltagerr": 7.73,
        "formula": "C55H101N16O13",
        "id": "cpd33150",
        "inchikey": "SGPYLFWAQBAXCZ-RUDZPDEXSA-S",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1194.502,
        "name": "polymyxin B2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:66:12.50;1:70:11.57;1:71:12.04",
        "pkb": "1:56:9.24;1:57:8.84;1:58:9.54;1:59:10.23;1:60:9.84",
        "smiles": "CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-seryl-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-seryl-L-phenylalanine",
            "MetaCyc: CPD-20388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.25,
        "deltagerr": 0.83,
        "formula": "C12H16N2O4",
        "id": "cpd33151",
        "inchikey": "PPQRSMGDOHLTBE-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.269,
        "name": "L-seryl-L-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.36;1:15:15.12;1:17:3.65",
        "pkb": "1:13:7.85;1:15:-2.83;1:16:-5.71",
        "smiles": "[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-norlaudanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-norlaudanine",
            "MetaCyc: CPD-15801"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 116.4,
        "deltagerr": 3.22,
        "formula": "C19H24NO4",
        "id": "cpd33152",
        "inchikey": "FUTZESSLBXJDFG-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.403,
        "name": "(S)-norlaudanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:10.24",
        "pkb": "1:20:8.93;1:21:-5.07;1:22:-4.65;1:23:-5.15;1:24:-5.69",
        "smiles": "COc1cc(C[C@@H]2[NH2+]CCc3cc(OC)c(OC)cc32)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S,6S,8S,10R,12R,14R,16R)-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S,6S,8S,10R,12R,14R,16R)-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoyl-CoA; C40-phthioceranyl-CoA",
            "MetaCyc: CPD-18710"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 366.03,
        "deltagerr": 4.21,
        "formula": "C61H110N7O17P3S",
        "id": "cpd33153",
        "inchikey": "AYNTWHUQINZIBX-LEZCFQLWSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1338.558,
        "name": "(2S,4S,6S,8S,10R,12R,14R,16R)-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:70:12.61;1:74:0.92;1:76:5.94;1:77:0.83;1:79:3.27",
        "pkb": "1:65:4.89;1:66:-7.46;1:67:-1.06;1:70:-3.87",
        "smiles": "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "propyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: propyl acetate",
            "MetaCyc: CPD-18998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.99,
        "deltagerr": 0.5,
        "formula": "C5H10O2",
        "id": "cpd33154",
        "inchikey": "YKYONYBAUNKHLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.133,
        "name": "propyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-6.99",
        "smiles": "CCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,9,12-tetraoxatetradecane-1,14-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,9,12-tetraoxatetradecane-1,14-diol; pentaethylene glycol",
            "MetaCyc: CPD-20410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.4,
        "deltagerr": 1.6,
        "formula": "C10H22O6",
        "id": "cpd33155",
        "inchikey": "JLFNLZLINWHATN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.28,
        "name": "3,6,9,12-tetraoxatetradecane-1,14-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.82;1:12:15.42",
        "pkb": "1:11:-2.75;1:12:-2.75;1:13:-4.00;1:14:-4.37;1:15:-3.55;1:16:-4.82",
        "smiles": "OCCOCCOCCOCCOCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-hexadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-hexadecenoyl-CoA; (Z)-hexadec-11-enyl-CoA",
            "MetaCyc: CPD-16001"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.01,
        "deltagerr": 2.55,
        "formula": "C37H60N7O17P3S",
        "id": "cpd33156",
        "inchikey": "LFNOUYUFXGXNNP-UBPKJMQESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 999.899,
        "name": "(11Z)-hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylbut-2-ene-1,4-dial",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylbut-2-ene-1,4-dial; 2-methylenesuccinaldehyde",
            "MetaCyc: CPD-21183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.05,
        "deltagerr": 0.75,
        "formula": "C5H6O2",
        "id": "cpd33157",
        "inchikey": "USBJWIKCHJDWPF-GORDUTHDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.101,
        "name": "2-methylbut-2-ene-1,4-dial",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:6:-5.70",
        "smiles": "C/C(C=O)=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide; GlcNAc-1,6-anhydro-MurNAc-tetrapeptide; a mature peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide",
            "MetaCyc: CPD-17986"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H56N7O20R",
        "id": "cpd33158",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:39:12.26;1:41:11.40;1:42:11.83;1:44:13.55;1:54:4.02;1:56:1.92;1:58:3.39",
        "pkb": "1:38:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-hydroxy-but-3-enyl-glucosinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-hydroxy-but-3-enyl-glucosinolate; epi-progoitrin",
            "MetaCyc: CPD-19497"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -307.34,
        "deltagerr": 3.71,
        "formula": "C11H18NO10S2",
        "id": "cpd33159",
        "inchikey": "MYHSVHWQEVDFQT-QSKOKFRPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.384,
        "name": "(S)-2-hydroxy-but-3-enyl-glucosinolate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.76;1:14:15.24;1:15:13.32;1:16:14.30;1:17:12.45;1:18:-3.59",
        "pkb": "1:12:-0.45;1:13:-2.98;1:14:-2.90;1:15:-3.65;1:16:-3.66;1:17:-3.78;1:21:-5.07",
        "smiles": "C=C[C@@H](O)C/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 2-isovaleroyl-4-isobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 2-isovaleroyl-4-isobutanoate; sucrose 2-isovaleroyl-4-isobutanoic acid",
            "MetaCyc: CPD-19615"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -78.95,
        "deltagerr": 1.43,
        "formula": "C21H36O13",
        "id": "cpd33160",
        "inchikey": "NUVVTGGCOQANIQ-DHQBYCTCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.508,
        "name": "sucrose 2-isovaleroyl-4-isobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.01;1:23:14.48;1:24:13.46;1:25:13.95;1:26:12.85;1:27:12.03",
        "pkb": "1:22:-2.98;1:23:-2.98;1:24:-3.46;1:25:-3.69;1:26:-3.71;1:27:-4.04;1:30:-4.11;1:33:-4.71",
        "smiles": "CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)C)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(glutathion-S-yl)-(3-methyl)butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(glutathion-S-yl)-(3-methyl)butanol; 3-methylbutanol-glutathione",
            "MetaCyc: CPD-21344"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -249.88,
        "deltagerr": 1.68,
        "formula": "C15H26N3O7S",
        "id": "cpd33161",
        "inchikey": "IWZOUBIWPYHNIH-UWVGGRQHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.446,
        "name": "3-(glutathion-S-yl)-(3-methyl)butanol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.68;1:18:12.50;1:19:15.96;1:22:3.89;1:25:1.81",
        "pkb": "1:16:9.31;1:19:-2.39;1:20:-1.83",
        "smiles": "CC(C)(CCO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-heptanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-heptanol; 2-heptyl alcohol; heptan-2-ol",
            "MetaCyc: CPD-18994"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 120.63,
        "deltagerr": 0.51,
        "formula": "C7H16O",
        "id": "cpd33162",
        "inchikey": "CETWDUZRCINIHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.203,
        "name": "2-heptanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:17.68",
        "pkb": "1:8:-1.63",
        "smiles": "CCCCCC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-2,4-dihydroxycinnamate",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-2,4-dihydroxycinnamate; (Z)-2,4-dihydroxycinnamic acid; cis-2,4-dihydroxycinnamate",
            "MetaCyc: CPD-15147"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.34,
        "deltagerr": 1.08,
        "formula": "C9H7O4",
        "id": "cpd33163",
        "inchikey": "HGEFWFBFQKWVMY-RQOWECAXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.152,
        "name": "(Z)-2,4-dihydroxycinnamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:10.52;1:11:9.16;1:12:2.95",
        "pkb": "1:10:-5.65;1:11:-5.75",
        "smiles": "O=C([O-])/C=C\\c1ccc(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-N-(2,6-diethylphenyl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-N-(2,6-diethylphenyl)acetamide",
            "MetaCyc: CPD-18945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.49,
        "deltagerr": 1.1,
        "formula": "C12H16ClNO",
        "id": "cpd33164",
        "inchikey": "LBJVHMAYBNQJBK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.717,
        "name": "2-chloro-N-(2,6-diethylphenyl)acetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.63",
        "pkb": "1:15:-6.92",
        "smiles": "CCc1cccc(CC)c1NC(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate; 3-dehydro-4-phospho-D-erythronate; 3-dehydro-4-phospho-L-threonate",
            "MetaCyc: CPD-19881"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -351.06,
        "deltagerr": 0.3,
        "formula": "C4H4O8P",
        "id": "cpd33165",
        "inchikey": "SMTGVDDLBJESIT-GSVOUGTGSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.045,
        "name": "(2R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.08;1:6:12.45;1:8:3.24;1:10:1.16;1:11:6.31",
        "pkb": "1:5:-8.71;1:6:-4.59",
        "smiles": "O=C([O-])[C@H](O)C(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-amino-8-demethylriboflavin 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-amino-8-demethylriboflavin 5'-phosphate",
            "MetaCyc: CPD-19836"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -317.53,
        "deltagerr": 2.88,
        "formula": "C16H17N5O9P",
        "id": "cpd33166",
        "inchikey": "WGPNFBBJYNPRBO-LOWVWBTDSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.312,
        "name": "8-amino-8-demethylriboflavin 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:5.86;1:22:12.86;1:23:14.02;1:24:15.11;1:27:1.49;1:29:6.63",
        "pkb": "1:17:3.30;1:19:-0.44;1:22:-3.36;1:23:-3.54;1:24:-3.62",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-cysteinyl sulfurated eukaryotic molybdenum cofactor",
        "abstract_compound": null,
        "aliases": [
            "Name: L-cysteinyl sulfurated eukaryotic molybdenum cofactor; molybdenum cofactor (nitrite reductase)",
            "MetaCyc: CPD-15872"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H16MoN6O10PS3",
        "id": "cpd33167",
        "inchikey": "YXUIUEIXESWPFX-UPKSQWNVSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 639.397,
        "name": "L-cysteinyl sulfurated eukaryotic molybdenum cofactor",
        "notes": [
            "GC"
        ],
        "pka": "1:11:17.61;1:15:7.80;1:17:1.50;1:19:6.22;1:30:0.93",
        "pkb": "1:11:-3.10;1:14:-0.00;1:28:9.02",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo](=O)(=O)(SC[C@H]([NH3+])C(=O)[O-])S3)[C@@H](COP(=O)([O-])[O-])O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arginomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: arginomycin",
            "MetaCyc: CPD-17158"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 200.06,
        "deltagerr": 2.29,
        "formula": "C18H29N8O5",
        "id": "cpd33168",
        "inchikey": "QHXNKYPHTJBRJV-SEZOBRLKSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.478,
        "name": "arginomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:13.13;1:29:3.22",
        "pkb": "1:20:8.13;1:21:12.18;1:24:4.19;1:25:-0.85",
        "smiles": "CC(CCN(C)C(N)=[NH2+])[C@H]([NH3+])C(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "candicinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: candicinolide",
            "MetaCyc: CPD-17193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -191.36,
        "deltagerr": 4.9,
        "formula": "C53H75NO12",
        "id": "cpd33169",
        "inchikey": "VZYPUEFMSNXJKB-FHYPROHVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.175,
        "name": "candicinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:10.10;1:56:15.73;1:57:14.20;1:59:15.28;1:60:14.62;1:62:14.94;1:64:11.90",
        "pkb": "1:54:2.98;1:56:-2.72;1:57:-2.89;1:59:-2.80;1:60:-2.90;1:62:-2.93;1:64:-4.16",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O)CC2OC(O)(CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-L-asparagine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-L-asparagine; Leu-Asn",
            "MetaCyc: CPD-20381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.95,
        "deltagerr": 0.96,
        "formula": "C10H19N3O4",
        "id": "cpd33170",
        "inchikey": "MLTRLIITQPXHBJ-BQBZGAKWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.278,
        "name": "L-leucyl-L-asparagine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.20;1:13:13.36;1:17:3.71",
        "pkb": "1:11:8.43;1:14:-2.58;1:15:-4.16",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "32,33,34,35-bacteriohopanetetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: 32,33,34,35-bacteriohopanetetrol; LMPR04000004; bacteriohopanetetrol",
            "MetaCyc: CPD-14519"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.54,
        "deltagerr": 12.86,
        "formula": "C35H62O4",
        "id": "cpd33171",
        "inchikey": "JMKBTQYGOKJMBJ-CFWIQLKESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.872,
        "name": "32,33,34,35-bacteriohopanetetrol",
        "notes": [
            "GC"
        ],
        "pka": "1:36:15.88;1:37:15.12;1:38:14.11;1:39:12.91",
        "pkb": "1:36:-2.97;1:37:-3.18;1:38:-3.52;1:39:-3.60",
        "smiles": "CC(CC[C@@H](O)[C@@H](O)[C@@H](O)CO)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-epi-hapalindole C",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-hapalindole C",
            "MetaCyc: CPD-20802"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd33172",
        "inchikey": "NVCQYBREUXUDQZ-CGRMTHRGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "12-epi-hapalindole C",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.87;1:20:18.09;1:23:16.57",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H](c2c[nH]c3ccccc23)[C@@H](C(=C)C)CC[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-benzyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-benzyl-L-cysteine",
            "MetaCyc: CPD-21126"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 84.36,
        "deltagerr": 1.1,
        "formula": "C10H13NO2S",
        "id": "cpd33173",
        "inchikey": "GHBAYRBVXCRIHT-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.278,
        "name": "S-benzyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:2.42",
        "pkb": "1:11:9.14",
        "smiles": "[NH3+][C@@H](CSCc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1S)-1,5-anhydro-1-benzyl-D-galactitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1S)-1,5-anhydro-1-benzyl-D-galactitol; phenyl beta-D-galactoside",
            "MetaCyc: CPD-19515"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 34.05,
        "deltagerr": 0.7,
        "formula": "C13H18O5",
        "id": "cpd33174",
        "inchikey": "YPNDAFWJRPZHMP-FPYNETTCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.282,
        "name": "1S)-1,5-anhydro-1-benzyl-D-galactitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.10;1:15:13.51;1:16:12.61;1:17:14.49",
        "pkb": "1:14:-2.98;1:15:-3.62;1:16:-3.64;1:17:-3.64;1:18:-4.22",
        "smiles": "OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5,6-trichloro-2(1H)-pyridinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5,6-trichloro-2(1H)-pyridinone; 3,5,6-trichloro-2-pyridone",
            "MetaCyc: CPD-16802"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -0.98,
        "deltagerr": 1.22,
        "formula": "C5HCl3NO",
        "id": "cpd33175",
        "inchikey": "WCYYAQFQZQEUEN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.436,
        "name": "3,5,6-trichloro-2(1H)-pyridinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:6.54",
        "pkb": "1:10:-6.57",
        "smiles": "O=c1[n-]c(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta-hydroxyprobotryane",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta-hydroxyprobotryane",
            "MetaCyc: CPD-20910"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O2",
        "id": "cpd33176",
        "inchikey": "XQNFHOWLZXWUQN-PIHSVORRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.369,
        "name": "4beta-hydroxyprobotryane",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.98;1:17:13.88",
        "pkb": "1:16:-2.87;1:17:-3.27",
        "smiles": "C[C@@H]1C[C@H](O)[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-cis/cis-mycolate (M. tuberculosis)",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-cis/cis-mycolate (M. tuberculosis); alpha-cis/cis-mycolic acid (M. tuberculosis)",
            "MetaCyc: CPD-19453"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1514.2,
        "deltagerr": 7.65,
        "formula": "C80H155O3",
        "id": "cpd33177",
        "inchikey": "XFFCDPMTMAKHMF-KOOJLLMASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1165.103,
        "name": "alpha-cis/cis-mycolate (M. tuberculosis)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:81:14.97;1:83:4.79",
        "pkb": "1:81:-2.93",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-heptadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-heptadecane",
            "MetaCyc: CPD-20704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.04,
        "deltagerr": 1.53,
        "formula": "C17H34",
        "id": "cpd33178",
        "inchikey": "BIQKRILZMDQPHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.456,
        "name": "8-heptadecane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC=CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formyl-methanofuran c",
        "abstract_compound": null,
        "aliases": [
            "Name: formyl-methanofuran c",
            "MetaCyc: CPD-17233"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -532.39,
        "deltagerr": 3.32,
        "formula": "C35H39N4O17",
        "id": "cpd33179",
        "inchikey": "BEVXIJGKYBFTMB-WTMZWYFGSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 787.71,
        "name": "formyl-methanofuran c",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:13.68;1:39:12.62;1:41:14.25;1:45:4.31;1:48:3.85;1:50:5.37;1:52:3.45;1:54:2.96",
        "pkb": "1:41:-3.61",
        "smiles": "O=CNCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C(O)CC(C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta1-tomatine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta1-tomatine",
            "MetaCyc: CPD-18639"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -508.53,
        "deltagerr": 11.98,
        "formula": "C45H76NO17",
        "id": "cpd33180",
        "inchikey": "DMUPZSDWJVULSC-MMQVRIEESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.084,
        "name": "beta1-tomatine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:50:13.25;1:51:14.26;1:52:14.88;1:53:11.87;1:54:13.78;1:55:12.35;1:56:12.78",
        "pkb": "1:46:9.54;1:50:-3.65;1:51:-3.65;1:52:-3.68;1:53:-3.69;1:54:-3.69;1:55:-3.95;1:56:-3.95",
        "smiles": "C[C@H]1CC[C@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans, 5-cis, 7-trans-tetradecatrienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans, 5-cis, 7-trans-tetradecatrienoyl-CoA; 2E, 5Z, 7E-tetradecatrienoyl-CoA",
            "MetaCyc: CPD-15685"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -191.3,
        "deltagerr": 2.7,
        "formula": "C35H52N7O17P3S",
        "id": "cpd33181",
        "inchikey": "XPVHXTGUZGACRU-MCFMHTHASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 967.814,
        "name": "2-trans, 5-cis, 7-trans-tetradecatrienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "CCCCCC/C=C/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylhydrazine",
            "MetaCyc: CPD-17682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.89,
        "deltagerr": 0.62,
        "formula": "CH6N2",
        "id": "cpd33182",
        "inchikey": "HDZGCSFEDULWCS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 46.072,
        "name": "N-methylhydrazine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:5.75;1:3:4.22",
        "smiles": "CNN",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-isoarctigenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-isoarctigenin; isoarctigenin",
            "MetaCyc: CPD-17601"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.91,
        "deltagerr": 2.9,
        "formula": "C21H24O6",
        "id": "cpd33183",
        "inchikey": "NWFYESYCEQICQP-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.417,
        "name": "(-)-isoarctigenin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:9.95",
        "pkb": "1:22:-5.10;1:23:-7.09;1:24:-4.93;1:25:-4.41;1:26:-5.45",
        "smiles": "COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-amino-4,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-amino-4,6-dideoxy-D-glucose; viosamine",
            "MetaCyc: CPD-15592"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.86,
        "deltagerr": 0.43,
        "formula": "C6H14NO4",
        "id": "cpd33184",
        "inchikey": "RJKBJEZZABBYBA-GASJEMHNSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.181,
        "name": "4-amino-4,6-dideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.52;1:9:13.11;1:10:11.32",
        "pkb": "1:7:8.56;1:8:-3.51;1:9:-3.93;1:10:-4.39;1:11:-6.00",
        "smiles": "C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-dihydro-chaetoglobosin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-dihydro-chaetoglobosin A",
            "MetaCyc: CPD-17432"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38N2O5",
        "id": "cpd33185",
        "inchikey": "SRTKOCMGVNIWFH-AHUHYEDWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.663,
        "name": "20-dihydro-chaetoglobosin A",
        "notes": [
            "GC"
        ],
        "pka": "1:33:16.19;1:34:14.23;1:35:14.94;1:37:13.29",
        "pkb": "1:35:-3.36;1:36:-6.36;1:37:-3.42;1:38:-2.56;1:39:-4.51",
        "smiles": "C/C1=C\\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-yl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-yl sulfate; indoxyl sulfate",
            "MetaCyc: CPD-16817"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -98.35,
        "deltagerr": 1.7,
        "formula": "C8H6NO4S",
        "id": "cpd33186",
        "inchikey": "BXFFHSIDQOFMLE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.2,
        "name": "indol-3-yl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.81;1:12:-1.82",
        "pkb": "",
        "smiles": "O=S(=O)([O-])Oc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-DCA-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-DCA-L; (+)-dehydrodiconiferyl aldehyde; (2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl] acrylaldehyde",
            "MetaCyc: CPD-18962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.6,
        "deltagerr": 2.46,
        "formula": "C20H20O6",
        "id": "cpd33187",
        "inchikey": "GWCSSLSMGCFIFR-LNFBDUAVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.374,
        "name": "(+)-DCA-L",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.19;1:23:9.91",
        "pkb": "1:21:-4.13;1:22:-2.72;1:23:-5.10;1:24:-4.74;1:25:-5.80;1:26:-5.21",
        "smiles": "COc1cc([C@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dinitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dinitrotoluene",
            "MetaCyc: CPD-18108"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O4",
        "id": "cpd33188",
        "inchikey": "DYSXLQBUUOPLBB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.135,
        "name": "2,3-dinitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methylnectriafurone",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methylnectriafurone",
            "MetaCyc: CPD-18188"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.34,
        "deltagerr": 2.97,
        "formula": "C16H14O7",
        "id": "cpd33189",
        "inchikey": "MZKMQTBWJGHUTB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.282,
        "name": "8-O-methylnectriafurone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:13.36;1:19:9.24",
        "pkb": "1:17:-3.52;1:18:-7.94;1:19:-4.71;1:20:-8.74;1:21:-4.62;1:22:-5.24;1:23:-3.19",
        "smiles": "COc1cc(OC)c2c(c1O)C(=O)c1c(coc1C(C)O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "LBA1",
        "abstract_compound": null,
        "aliases": [
            "Name: LBA1; Leschenaultia blue anthocyanin 1; delphinidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(4-O-(6-O-(4-O-(beta-D-glucopyranosyl)-trans-caffeoyl)-beta-D-glucopyranosyl)-",
            "MetaCyc: CPD-16605"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H63O36",
        "id": "cpd33190",
        "inchikey": "SOZRHWHFXBRBBE-BHKYSLMUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1360.136,
        "name": "LBA1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:62:6.49;1:63:9.92;1:64:9.36;1:65:10.83;1:66:13.26;1:67:3.29;1:72:7.57;1:84:12.31",
        "pkb": "1:62:-6.03;1:63:-5.13;1:64:-5.13;1:65:-6.05;1:66:-6.05;1:72:-6.71;1:84:-3.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O[C@@H]6O[C@H](COC(=O)/C=C/c7ccc(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)c(O)c7)[C@@H](O)[C@H](O)[C@H]6O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1alpha-hydroxy-medicarpin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha-hydroxy-medicarpin",
            "MetaCyc: CPD-17458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -92.9,
        "deltagerr": 4.33,
        "formula": "C16H14O5",
        "id": "cpd33191",
        "inchikey": "ADSQTWKKQGAOFT-PNMZXMJCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.284,
        "name": "1alpha-hydroxy-medicarpin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:12.13",
        "pkb": "1:17:-8.92;1:18:-4.05;1:19:-4.39;1:20:-4.88;1:21:-5.37",
        "smiles": "COc1ccc2c(c1)O[C@@H]1[C@H]2COC2=CC(=O)C=CC21O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-5-chloro-2-oxopent-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-5-chloro-2-oxopent-3-enoate",
            "MetaCyc: CPD-19782"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.07,
        "deltagerr": 0.78,
        "formula": "C5H4ClO3",
        "id": "cpd33192",
        "inchikey": "SPEALOOYOUHCOT-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.538,
        "name": "(3E)-5-chloro-2-oxopent-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:2.68",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)/C=C/CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-epi-isoafricanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-epi-isoafricanol",
            "MetaCyc: CPD-20076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.37,
        "deltagerr": 6.6,
        "formula": "C15H26O",
        "id": "cpd33193",
        "inchikey": "KVFZUTBKAXAVDX-NUNXZZDCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "8-epi-isoafricanol",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:0.21",
        "smiles": "C[C@@H]1CC[C@@H]2[C@]1(O)CC(C)(C)C[C@H]1C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E-phytenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: E-phytenoyl-CoA; phytenoyl-CoA; trans-phytenoyl-CoA",
            "MetaCyc: CPD-14928"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -61.25,
        "deltagerr": 2.85,
        "formula": "C41H68N7O17P3S",
        "id": "cpd33194",
        "inchikey": "NYZPDFUAZACYOT-PEAQSEFFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1056.006,
        "name": "E-phytenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "C/C(=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Val-L-Glu",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Val-L-Glu; L-valyl-L-glutamate; Val-Glu",
            "MetaCyc: CPD-20364"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -25.48,
        "deltagerr": 0.72,
        "formula": "C10H17N2O5",
        "id": "cpd33195",
        "inchikey": "UPJONISHZRADBH-XPUUQOCRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.255,
        "name": "L-Val-L-Glu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:13.62;1:13:4.27;1:17:3.44",
        "pkb": "1:11:8.51;1:15:-3.84",
        "smiles": "CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4Z)-2-amino-5-carboxymuconate-6-semialdehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4Z)-2-amino-5-carboxymuconate-6-semialdehyde; (2Z,4Z)-2-amino-5-carboxymuconic-6-semialdehyde; (2Z,4Z)-2-amino-5-formylhexa-2,4-dienedioate",
            "MetaCyc: CPD-14967"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.06,
        "deltagerr": 0.9,
        "formula": "C7H6NO5",
        "id": "cpd33196",
        "inchikey": "DFTXITSJQUCPBX-LOQMQEDUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.12,
        "name": "(2Z,4Z)-2-amino-5-carboxymuconate-6-semialdehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:2.99;1:12:3.98",
        "pkb": "1:8:8.10;1:9:-8.12",
        "smiles": "[NH3+]/C(=C\\C=C(\\C=O)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-methylhexadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-methylhexadecanoyl-CoA",
            "MetaCyc: CPD-15101"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -162.68,
        "deltagerr": 2.45,
        "formula": "C38H64N7O18P3S",
        "id": "cpd33197",
        "inchikey": "NOYKDOHWNYIPQD-MYAUCQMWSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1031.941,
        "name": "2-hydroxy-3-methylhexadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:42:4.89;1:43:-7.46;1:44:-1.06;1:48:-3.87",
        "smiles": "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2R)-2-amino-1-phenylpropan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R)-2-amino-1-phenylpropan-1-ol; phenylpropanolamine",
            "MetaCyc: CPD-20957"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.64,
        "deltagerr": 0.87,
        "formula": "C9H14NO",
        "id": "cpd33198",
        "inchikey": "DLNKOYKMWOXYQA-APPZFPTMSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.216,
        "name": "(1R,2R)-2-amino-1-phenylpropan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:13.90",
        "pkb": "1:10:9.37;1:11:-3.28",
        "smiles": "C[C@@H]([NH3+])[C@H](O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-1-benzopyran-4-one, 5,8-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-benzopyran-4-one, 5,8-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-; 8-OH-salvigenin; 8-hydroxy-salvigenin; flavone, 5,8-dihydroxy-4',6,7-trimethoxy-",
            "MetaCyc: CPD-15476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -143.05,
        "deltagerr": 2.92,
        "formula": "C18H16O7",
        "id": "cpd33199",
        "inchikey": "ZNLSNAZJVYNXLN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.32,
        "name": "4H-1-benzopyran-4-one, 5,8-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:8.41;1:21:10.40",
        "pkb": "1:19:-8.16;1:20:-5.49;1:21:-5.18;1:22:-4.40;1:23:-4.88;1:24:-5.30;1:25:-5.80",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guadinomic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: guadinomic acid",
            "MetaCyc: CPD-18227"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.3,
        "deltagerr": 2.91,
        "formula": "C10H17N4O4",
        "id": "cpd33200",
        "inchikey": "CXRAZENRYGPIMC-COBSHVIPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.269,
        "name": "guadinomic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:15.84;1:15:15.05;1:16:4.02",
        "pkb": "1:11:5.82;1:13:-3.77;1:15:-2.71",
        "smiles": "N=C1NC(C[C@H](O)CCCC(=O)[O-])CN1C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "INH-NADH adduct",
        "abstract_compound": null,
        "aliases": [
            "Name: INH-NADH adduct; isoniazid-NADH adduct; isonicotinate acyl-NADH adduct; isonicotinyl-NAD",
            "MetaCyc: CPD-20008"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -504.85,
        "deltagerr": 5.25,
        "formula": "C27H30N8O15P2",
        "id": "cpd33201",
        "inchikey": "GZPCDCKLGMEXOS-HZLQZMKMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 768.526,
        "name": "INH-NADH adduct",
        "notes": [
            "GC"
        ],
        "pka": "1:39:12.98;1:40:12.37;1:43:3.18;1:44:0.87",
        "pkb": "1:30:3.04;1:31:4.94;1:32:-7.46;1:33:-1.05;1:39:-3.78;1:40:-3.85",
        "smiles": "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1C(=O)c1ccncc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-epi-hapalindole U",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-hapalindole U",
            "MetaCyc: CPD-20794"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd33202",
        "inchikey": "KKBSCOYPFFECKY-BQBKMSKFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "12-epi-hapalindole U",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.96;1:19:18.16;1:23:16.78",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine",
            "MetaCyc: CPD-17702"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -441.3,
        "deltagerr": 2.81,
        "formula": "C12H17NO13S",
        "id": "cpd33203",
        "inchikey": "BWLVBDNSYNAYLV-NODFLXBDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 415.325,
        "name": "4-deoxy-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.80;1:14:14.84;1:15:14.26;1:16:12.40;1:17:13.41;1:19:2.89;1:20:11.61;1:21:-1.30",
        "pkb": "1:14:-2.98;1:15:-3.45;1:16:-3.95;1:17:-3.54;1:20:-4.24;1:21:-9.93",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NS(=O)(=O)[O-])[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone; cyclobutane thymine dimer; thymine dimer",
            "MetaCyc: CPD-20484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -162.76,
        "deltagerr": 6.86,
        "formula": "C10H12N4O4",
        "id": "cpd33204",
        "inchikey": "PVUJRIKJHMXMHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.229,
        "name": "4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.08;1:12:18.57;1:13:11.33;1:14:11.93",
        "pkb": "1:17:-6.61;1:18:-7.26",
        "smiles": "CC12C(=O)NC(=O)NC1C1(C)C(=O)NC(=O)NC21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-Ala-gamma-D-glu-L-Lys-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-gamma-D-glu-L-Lys-D-Ala; L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine; peptidoglycan tetrapeptide",
            "MetaCyc: CPD-20750"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -252.56,
        "deltagerr": 2.16,
        "formula": "C17H31N5O7",
        "id": "cpd33205",
        "inchikey": "XJIDMERGIYRDKC-USZNOCQGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.461,
        "name": "L-Ala-gamma-D-glu-L-Lys-D-Ala",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.22;1:21:12.61;1:22:13.36;1:27:3.73;1:29:3.11",
        "pkb": "1:18:10.21;1:19:8.38",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-aminobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: O-aminobenzaldehyde",
            "MetaCyc: CPD-16172"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 71.62,
        "deltagerr": 0.72,
        "formula": "C7H7NO",
        "id": "cpd33206",
        "inchikey": "FXWFZIRWWNPPOV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.138,
        "name": "O-aminobenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:2.59;1:9:-9.19",
        "smiles": "Nc1ccccc1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4'-dimethylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4'-dimethylquercetin; quercetin 3',4'-dimethyl ether",
            "MetaCyc: CPD-14949"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -147.78,
        "deltagerr": 2.81,
        "formula": "C17H13O7",
        "id": "cpd33207",
        "inchikey": "MHALJYZRPGYQSI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.293,
        "name": "3',4'-dimethylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.38;1:19:7.95;1:21:9.57",
        "pkb": "1:18:-7.70;1:19:-6.40;1:20:-8.90;1:21:-3.92;1:22:-5.15;1:23:-4.54;1:24:-5.71",
        "smiles": "COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "magnesium hydrogen orthophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: magnesium hydrogen orthophosphate; magnesium hydrogenphosphate; magnesium phosphate dibasic",
            "MetaCyc: CPD-18499"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33208",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.284,
        "name": "magnesium hydrogen orthophosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-azidoethanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-azidoethanesulfonate",
            "MetaCyc: CPD-19585"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4N3O3S",
        "id": "cpd33209",
        "inchikey": "DFIUOTYMZBUXCD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.132,
        "name": "2-azidoethanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:-1.61",
        "pkb": "",
        "smiles": "[N-]=[N+]=NCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11',11'--dimethyl-2'-epi-fumiquinazoline A",
        "abstract_compound": null,
        "aliases": [
            "Name: 11',11'--dimethyl-2'-epi-fumiquinazoline A; 15,15-dimethyl-2-epi-fumiquinazoline A",
            "MetaCyc: CPD-17884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.81,
        "deltagerr": 4.11,
        "formula": "C25H25N5O4",
        "id": "cpd33210",
        "inchikey": "SFAUEGNHSUJWPX-VVUIHYNVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 459.504,
        "name": "11',11'--dimethyl-2'-epi-fumiquinazoline A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:11.26;1:34:12.94",
        "pkb": "1:27:5.30;1:28:4.07;1:31:-5.02;1:33:-6.17;1:34:-3.71",
        "smiles": "C[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetyl-methanofuran b",
        "abstract_compound": null,
        "aliases": [
            "Name: acetyl-methanofuran b",
            "MetaCyc: CPD-17237"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -344.37,
        "deltagerr": 3.24,
        "formula": "C31H39N5O12",
        "id": "cpd33211",
        "inchikey": "HCMTXGFCWLRSJY-SDHOMARFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.675,
        "name": "acetyl-methanofuran b",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:15.19;1:34:13.08;1:35:13.75;1:36:14.23;1:42:1.92;1:44:3.31;1:46:3.99",
        "pkb": "1:32:9.31",
        "smiles": "CC(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-deoxyarmellide A",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-deoxyarmellide A",
            "MetaCyc: CPD-20189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -204.23,
        "deltagerr": 6.53,
        "formula": "C24H32O7",
        "id": "cpd33212",
        "inchikey": "LBEGSQVVWJVFHH-MFWOBCTISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.513,
        "name": "13-deoxyarmellide A",
        "notes": [
            "GC"
        ],
        "pka": "1:25:9.76;1:26:15.02;1:27:14.34;1:29:12.92",
        "pkb": "1:25:-4.05;1:26:-3.22;1:27:-3.03;1:28:-7.01;1:29:-3.69;1:30:-4.85",
        "smiles": "COc1cc(C)c(C(=O)OCC2=CC3CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetylpyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetylpyridine",
            "MetaCyc: CPD-18883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.72,
        "deltagerr": 0.76,
        "formula": "C7H7NO",
        "id": "cpd33213",
        "inchikey": "WEGYGNROSJDEIW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 121.138,
        "name": "3-acetylpyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:15.55",
        "pkb": "1:8:3.82;1:9:-9.30",
        "smiles": "CC(=O)c1cccnc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12E)-9,12-tetradecadienyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12E)-9,12-tetradecadienyl acetate; (9Z,12E)-tetradeca-9,12-dien-1-yl acetate; (Z,E)-9,12-tetradecenyl acetate",
            "MetaCyc: CPD-17467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 252.76,
        "deltagerr": 1.33,
        "formula": "C16H28O2",
        "id": "cpd33214",
        "inchikey": "ZZGJZGSVLNSDPG-FDTUMDBZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.396,
        "name": "(9Z,12E)-9,12-tetradecadienyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-6.99",
        "smiles": "C/C=C/C/C=C\\CCCCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3,4-dihydroxymandelonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3,4-dihydroxymandelonitrile",
            "MetaCyc: CPD-14592"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.28,
        "deltagerr": 5.04,
        "formula": "C8H7NO3",
        "id": "cpd33215",
        "inchikey": "CRISWXPNFWRXSH-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.148,
        "name": "(R)-3,4-dihydroxymandelonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:8:19.86;1:10:11.85;1:11:9.18;1:12:12.87",
        "pkb": "1:10:-6.29;1:11:-6.31;1:12:-4.22",
        "smiles": "N#C[C@H](O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (1-palmitoyl, 2-cis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (1-palmitoyl, 2-cis-vaccenoyl)",
            "MetaCyc: CPD-18369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -315.63,
        "deltagerr": 3.02,
        "formula": "C39H76NO8P",
        "id": "cpd33216",
        "inchikey": "LYJWNHGFGVVCAO-ZGZYZTDYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 718.005,
        "name": "phosphatidylethanolamine (1-palmitoyl, 2-cis-vaccenoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:44:1.87",
        "pkb": "1:40:10.00;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate",
            "MetaCyc: CPD-21376"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -864.34,
        "deltagerr": 3.74,
        "formula": "C30H40N7O20P3S",
        "id": "cpd33217",
        "inchikey": "PIDCKTUHAFJESG-YBHYYHSUSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 943.662,
        "name": "3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:38:12.67;1:40:9.21;1:46:0.92;1:48:5.94;1:49:0.82;1:51:3.27",
        "pkb": "1:34:4.89;1:35:-3.39;1:38:-6.29;1:40:-6.30",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methoxy-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methoxy-L-phenylalanine; 4-methoxyphenylalanine; O-methyl-L-tyrosine; O-methyltyrosine",
            "MetaCyc: CPD-18298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.06,
        "deltagerr": 0.99,
        "formula": "C10H13NO3",
        "id": "cpd33218",
        "inchikey": "GEYBMYRBIABFTA-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.218,
        "name": "4-methoxy-L-phenylalanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:2.09",
        "pkb": "1:11:9.47;1:14:-4.88",
        "smiles": "COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-dihydrochelerythrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13-dihydrochelerythrine; dihydrochelerythrine",
            "MetaCyc: CPD-16781"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.87,
        "deltagerr": 4.72,
        "formula": "C21H19NO4",
        "id": "cpd33219",
        "inchikey": "ALZAZMCIBRHMFF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.385,
        "name": "12,13-dihydrochelerythrine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:22:2.28;1:23:-5.02;1:24:-6.56;1:25:-6.05;1:26:-5.53",
        "smiles": "COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14alpha-hydroxy-cholesta-4,7-diene-3,6-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 14alpha-hydroxy-cholesta-4,7-diene-3,6-dione; delta4-diketol",
            "MetaCyc: CPD-15501"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.41,
        "deltagerr": 9.5,
        "formula": "C27H40O3",
        "id": "cpd33220",
        "inchikey": "JQECLOFLPBXSHY-HYKFAYIJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.611,
        "name": "14alpha-hydroxy-cholesta-4,7-diene-3,6-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.94;1:30:13.78",
        "pkb": "1:28:-6.66;1:30:-3.33",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-formylbacillithiol",
        "abstract_compound": null,
        "aliases": [
            "Name: S-formylbacillithiol",
            "MetaCyc: CPD-20112"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -382.66,
        "deltagerr": 1.93,
        "formula": "C14H21N2O11S",
        "id": "cpd33221",
        "inchikey": "SOOGTEYDSDIDIU-PDOSMWEUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.387,
        "name": "S-formylbacillithiol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.82;1:17:14.87;1:20:4.77;1:21:12.94;1:22:14.19;1:24:3.06",
        "pkb": "1:15:7.21;1:17:-2.98;1:21:-3.63;1:22:-3.52",
        "smiles": "[NH3+][C@@H](CSC=O)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ergosta-8,25(27)-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: ergosta-8,25(27)-dienol",
            "MetaCyc: CPD-14891"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.34,
        "deltagerr": 6.94,
        "formula": "C28H46O",
        "id": "cpd33222",
        "inchikey": "JAWKUBAMNCEUTJ-IUCKADQYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.671,
        "name": "ergosta-8,25(27)-dienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.36",
        "pkb": "1:29:-1.33",
        "smiles": "C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "TDP-6-deoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: TDP-6-deoxy-D-glucose; TDP-D-quinovose",
            "MetaCyc: CPD0-2617"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33223",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "TDP-6-deoxy-D-glucose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "an omega-saturated C55 dolichol phosphate group",
        "abstract_compound": null,
        "aliases": [
            "Name: an omega-saturated C55 dolichol phosphate group; an omega-saturated dolichol-11 phosphate group",
            "MetaCyc: OMEGA-C55-DOLICHOL-P-GROUP"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H93O4P",
        "id": "cpd33224",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 849.311,
        "name": "an omega-saturated C55 dolichol phosphate group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bisdeacylplatyconin",
        "abstract_compound": null,
        "aliases": [
            "Name: bisdeacylplatyconin; delphinidin 3-O-rutinoside-7-O-glucoside",
            "MetaCyc: CPD-16558"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H40O21",
        "id": "cpd33225",
        "inchikey": "RNPFWTUNILZAAJ-AYHDLMLWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 772.666,
        "name": "bisdeacylplatyconin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:6.49;1:36:10.75;1:37:11.86;1:39:7.57;1:44:14.00;1:45:13.27;1:46:12.71;1:47:12.30",
        "pkb": "1:35:-6.03;1:36:-6.05;1:37:-6.05;1:39:-6.71;1:44:-3.68;1:45:-3.95;1:46:-3.95;1:47:-3.95",
        "smiles": "C[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Avenic acid A",
        "abstract_compound": null,
        "aliases": [
            "Name: Avenic acid A; avenate A",
            "MetaCyc: CPD-19378"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -95.33,
        "deltagerr": 2.06,
        "formula": "C12H21N2O8",
        "id": "cpd33226",
        "inchikey": "QUKMQOBHQMWLLR-JVIMKECRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.306,
        "name": "Avenic acid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.94;1:16:14.23;1:17:1.25;1:20:1.97;1:21:3.76",
        "pkb": "1:13:8.18;1:14:10.34;1:15:-2.40;1:16:-3.82",
        "smiles": "O=C([O-])C(O)CC[NH2+][C@@H](CC[NH2+][C@@H](CCO)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "curcumin 4'-O-beta-D-gentiotrioside",
        "abstract_compound": null,
        "aliases": [
            "Name: curcumin 4'-O-beta-D-gentiotrioside",
            "MetaCyc: CPD-14835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.83,
        "deltagerr": 3.31,
        "formula": "C39H50O21",
        "id": "cpd33227",
        "inchikey": "UXXXEKHHDZDJJQ-OFBQGYNZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 854.811,
        "name": "curcumin 4'-O-beta-D-gentiotrioside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:8.87;1:43:9.83;1:47:14.38;1:48:13.48;1:49:13.92;1:50:12.27;1:51:12.71;1:52:11.80",
        "pkb": "1:41:-5.43;1:43:-5.49;1:47:-3.68;1:48:-3.68;1:49:-3.68;1:50:-3.95;1:51:-3.95;1:52:-3.95",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerolphosphate (1-palmitoyl, 2-cis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerolphosphate (1-palmitoyl, 2-cis-vaccenoyl)",
            "MetaCyc: CPD-18360"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -599.8,
        "deltagerr": 3.04,
        "formula": "C40H75O13P2",
        "id": "cpd33228",
        "inchikey": "BMNRKKFJIDDAOJ-CTJXKQIDSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 825.972,
        "name": "phosphatidylglycerolphosphate (1-palmitoyl, 2-cis-vaccenoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:13.70;1:44:1.35;1:46:6.53;1:48:2.04",
        "pkb": "1:41:-3.41;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3R)-2,3-diphenyloxirane",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3R)-2,3-diphenyloxirane; R-trans-stilbene oxide",
            "MetaCyc: CPD-20316"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.65,
        "deltagerr": 1.41,
        "formula": "C14H12O",
        "id": "cpd33229",
        "inchikey": "ARCJQKUWGAZPFX-ZIAGYGMSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.248,
        "name": "(2R,3R)-2,3-diphenyloxirane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-4.27",
        "smiles": "c1ccc([C@H]2O[C@@H]2c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(methylsulfanyl)benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: (methylsulfanyl)benzene; (methylthio)benzene; methyl phenyl sulfide; methylphenylsulfide; methylthiobenzene; phenyl methyl sulfide; phenylthiomethane; thioanisole",
            "MetaCyc: CPD-14757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 114.3,
        "deltagerr": 1.17,
        "formula": "C7H8S",
        "id": "cpd33230",
        "inchikey": "HNKJADCVZUBCPG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.2,
        "name": "(methylsulfanyl)benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CSc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-Hydroxylaminopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-Hydroxylaminopurine; 6-N-hydroxyaminopurine; 6-hydroxyaminopurine; HAP; N(6)-Hydroxyadenine; N-(7H-purin-6-yl)hydroxylamine; N-Hydroxyadenine",
            "MetaCyc: CPD-15922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.81,
        "deltagerr": 2.76,
        "formula": "C5H5N5O",
        "id": "cpd33231",
        "inchikey": "CBCQWVQNMGNYEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.127,
        "name": "6-Hydroxylaminopurine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:9.58;1:11:14.89",
        "pkb": "1:7:0.92;1:8:-5.95;1:9:2.68;1:10:-3.68;1:11:-2.90",
        "smiles": "ONc1ncnc2nc[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxytryptamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxytryptamine",
            "MetaCyc: CPD-20575"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 15.16,
        "deltagerr": 1.57,
        "formula": "C10H13N2O",
        "id": "cpd33232",
        "inchikey": "FKIRTWDHOWAQGX-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.225,
        "name": "4-hydroxytryptamine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.07;1:13:9.05",
        "pkb": "1:11:9.86;1:13:-5.64",
        "smiles": "[NH3+]CCc1c[nH]c2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[4-(6-methyloctanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [4-(6-methyloctanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
            "MetaCyc: CPD1UA-42"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -322.42,
        "deltagerr": 1.36,
        "formula": "C14H21O7P",
        "id": "cpd33233",
        "inchikey": "OWIBRPIOGBWQEE-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.289,
        "name": "[4-(6-methyloctanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:11.15;1:18:1.62;1:19:6.65",
        "pkb": "1:16:-7.11",
        "smiles": "CCC(C)CCCCC(=O)C1=C(COP(=O)([O-])[O-])COC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-dihydroxyuracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-dihydroxyuracil",
            "MetaCyc: CPD-18018"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -123.64,
        "deltagerr": 1.42,
        "formula": "C4H3N2O4",
        "id": "cpd33234",
        "inchikey": "YFQOVSGFCVQZSW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.087,
        "name": "5,6-dihydroxyuracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.15;1:6:8.33;1:7:11.31;1:8:5.21",
        "pkb": "1:7:-5.82;1:8:-7.42;1:9:-7.84",
        "smiles": "O=c1[nH]c([O-])c(O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-methyl-3,6-diaminoacridinium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-methyl-3,6-diaminoacridinium chloride; 3,6-diamino-10-methylacridinium chloride; Trypaflavin; acriflavin; acriflavine; euflavine",
            "MetaCyc: CPD-21070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 221.24,
        "deltagerr": 2.88,
        "formula": "C14H14ClN3",
        "id": "cpd33235",
        "inchikey": "KKAJSJJFBSOMGS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.738,
        "name": "10-methyl-3,6-diaminoacridinium chloride",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "2:1:-7.00",
        "pkb": "1:15:2.35;1:16:1.21",
        "smiles": "C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mycalamide A",
        "abstract_compound": null,
        "aliases": [
            "Name: mycalamide A",
            "MetaCyc: CPD-21480"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -268.93,
        "deltagerr": 4.9,
        "formula": "C24H41NO10",
        "id": "cpd33236",
        "inchikey": "IJASURGZDJYQGF-JBHOHIEMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 503.589,
        "name": "mycalamide A",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.60;1:25:12.04;1:26:15.76;1:27:14.22;1:28:11.09",
        "pkb": "1:26:-2.94;1:27:-3.06;1:28:-4.42;1:30:-3.75;1:31:-4.72;1:34:-4.23",
        "smiles": "C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]23)O[C@H](C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21trihydroxy22[(2S,5S)5[(2R,5S)5[(1R)1 hydroxyethyl]5methyloxolan2yl]5methyloxolan2-yl] 4,6,8,12,14,18, 20 heptamethyl-9-oxodocosa-10,16-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21trihydroxy22[(2S,5S)5[(2R,5S)5[(1R)1 hydroxyethyl]5methyloxolan2yl]5methyloxolan2-yl] 4,6,8,12,14,18, 20 heptamethyl-9-oxodocosa-10,16-dienoate; ionomycin",
            "MetaCyc: CPD-16694"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 473.57,
        "deltagerr": 3.75,
        "formula": "C41H71O9",
        "id": "cpd33237",
        "inchikey": "PGHMRUGBZOYCAA-ADZNBVRBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 708.006,
        "name": "(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21trihydroxy22[(2S,5S)5[(2R,5S)5[(1R)1 hydroxyethyl]5methyloxolan2yl]5methyloxolan2-yl] 4,6,8,12,14,18, 20 heptamethyl-9-oxodocosa-10,16-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:14.01;1:43:9.77;1:45:15.15;1:47:4.80;1:48:14.56",
        "pkb": "1:42:-3.12;1:43:-5.09;1:44:-5.88;1:45:-2.89;1:48:-2.99;1:49:-3.91;1:50:-4.54",
        "smiles": "C[C@H](C[C@H](C)C(=O)/C=C(\\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1)C[C@H](C)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-demethyl-8-(methylamino)riboflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-demethyl-8-(methylamino)riboflavin",
            "MetaCyc: CPD-19834"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 87.43,
        "deltagerr": 2.32,
        "formula": "C17H20N5O6",
        "id": "cpd33238",
        "inchikey": "MLEQSFGNEBXTPY-SCRDCRAPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.375,
        "name": "8-demethyl-8-(methylamino)riboflavin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:5.98;1:23:15.84;1:24:14.94;1:25:13.96;1:26:12.85",
        "pkb": "1:18:4.16;1:20:-0.26;1:22:-9.72;1:23:-2.97;1:24:-3.36;1:25:-3.52;1:26:-3.62",
        "smiles": "CNc1cc2c(cc1C)nc1c(=O)[n-]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-4-acetamido-4,6-dideoxy-alpha-L-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-4-acetamido-4,6-dideoxy-alpha-L-galactose",
            "MetaCyc: CPD-20821"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -720.67,
        "deltagerr": 3.22,
        "formula": "C17H25N3O16P2",
        "id": "cpd33239",
        "inchikey": "DLRKUVQEYJDSJR-VOTSWAKWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.342,
        "name": "UDP-4-acetamido-4,6-dideoxy-alpha-L-galactose",
        "notes": [
            "GC"
        ],
        "pka": "1:18:13.26;1:19:9.70;1:23:14.49;1:24:13.93;1:25:12.68;1:26:12.11;1:28:3.18;1:31:1.73",
        "pkb": "1:23:-3.66;1:24:-3.52;1:25:-3.79;1:26:-3.95",
        "smiles": "CC(=O)N[C@@H]1[C@H](C)O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "allitol",
        "abstract_compound": null,
        "aliases": [
            "Name: allitol",
            "MetaCyc: CPD-15703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.41,
        "deltagerr": 0.36,
        "formula": "C6H14O6",
        "id": "cpd33240",
        "inchikey": "FBPFZTCFMRRESA-FBXFSONDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.173,
        "name": "allitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.57;1:8:14.94;1:9:16.11;1:10:14.19;1:11:12.59;1:12:13.38",
        "pkb": "1:7:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.52;1:11:-3.64;1:12:-3.64",
        "smiles": "OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethoxyfumitremorgin C",
        "abstract_compound": null,
        "aliases": [
            "Name: demethoxyfumitremorgin C",
            "MetaCyc: CPD-15267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 244.43,
        "deltagerr": 4.72,
        "formula": "C21H23N3O2",
        "id": "cpd33241",
        "inchikey": "LQXCSIKDOISJTI-BZSNNMDCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 349.432,
        "name": "demethoxyfumitremorgin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:19.34;1:18:18.79;1:22:15.18",
        "pkb": "1:25:-3.67;1:26:-5.55",
        "smiles": "CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferroheme d1",
        "abstract_compound": null,
        "aliases": [
            "Name: ferroheme d1",
            "MetaCyc: CPD-17059"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H26FeN4O10",
        "id": "cpd33242",
        "inchikey": "YTCKFKAUGWIMPJ-FSQDTXDGSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 706.447,
        "name": "ferroheme d1",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.09;1:42:2.63;1:44:3.90;1:45:3.46",
        "pkb": "1:47:-9.25;1:48:-8.64",
        "smiles": "Cc1c(CCC(=O)[O-])c2n3c1C=C1C(=O)[C@](C)(CC(=O)[O-])C4=[N+]1[Fe-2]31n3c(c(C)c(/C=C/C(=O)[O-])c3=C2)=CC2=[N+]1C(=C4)C(=O)[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3-lauroyl-4-isovaleroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3-lauroyl-4-isovaleroyl-3'-isovalerate",
            "MetaCyc: CPD-19047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.99,
        "deltagerr": 2.27,
        "formula": "C34H60O14",
        "id": "cpd33243",
        "inchikey": "HZYKVDFNYAKASX-XBKHNYQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.84,
        "name": "sucrose-3-lauroyl-4-isovaleroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:14.96;1:36:14.39;1:37:13.57;1:41:12.91;1:42:12.21",
        "pkb": "1:35:-2.98;1:36:-2.98;1:37:-3.46;1:41:-3.70;1:42:-3.97;1:43:-3.98;1:47:-4.60;1:48:-5.35",
        "smiles": "CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7-dimethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-dimethylmyricetin; myricetin 3,7-dimethyl ether",
            "MetaCyc: CPD-14942"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.26,
        "deltagerr": 2.98,
        "formula": "C17H13O8",
        "id": "cpd33244",
        "inchikey": "AYZJFGWBKISWDK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.293,
        "name": "3,7-dimethylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.11;1:19:11.07;1:20:13.78;1:21:8.16",
        "pkb": "1:18:-6.45;1:19:-6.03;1:20:-6.03;1:21:-7.05;1:22:-9.88;1:23:-4.57;1:24:-5.18;1:25:-6.69",
        "smiles": "COc1cc([O-])c2c(=O)c(OC)c(-c3cc(O)c(O)c(O)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-a-6-deoxytetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-a-6-deoxytetracycline; doxycycline",
            "MetaCyc: CPD-19256"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -192.97,
        "deltagerr": 4.71,
        "formula": "C22H23N2O8",
        "id": "cpd33245",
        "inchikey": "RPRXAHFLWOCXQL-AKNGSSGZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.432,
        "name": "5-hydroxy-a-6-deoxytetracycline",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.83;1:25:9.72;1:26:5.84;1:27:14.59;1:28:3.29;1:32:11.57",
        "pkb": "1:24:7.95;1:25:-5.74;1:26:-6.81;1:27:-3.06;1:28:-6.46;1:31:-1.86;1:32:-4.57",
        "smiles": "C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "all-E-geranylfarnesol",
        "abstract_compound": null,
        "aliases": [
            "Name: all-E-geranylfarnesol; all-trans-geranylfarnesol",
            "MetaCyc: CPD-16973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 495.13,
        "deltagerr": 2.81,
        "formula": "C25H42O",
        "id": "cpd33246",
        "inchikey": "YHTCXUSSQJMLQD-GIXZANJISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.606,
        "name": "all-E-geranylfarnesol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:16.33",
        "pkb": "1:26:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N'-[4-(dimethylamino)naphthalen-1-yl]cyclohexanecarboximidamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N'-[4-(dimethylamino)naphthalen-1-yl]cyclohexanecarboximidamide; Ncd-4",
            "MetaCyc: CPD-21334"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 115.11,
        "deltagerr": 4.21,
        "formula": "C19H26N3",
        "id": "cpd33247",
        "inchikey": "QXXLWRXCRFAUQS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.434,
        "name": "N'-[4-(dimethylamino)naphthalen-1-yl]cyclohexanecarboximidamide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-8.97;1:21:10.32;1:22:2.24",
        "smiles": "CN(C)c1ccc(/[NH+]=C(\\N)C2CCCCC2)c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7alpha-hydroxy-3-oxo-5beta-cholanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7alpha-hydroxy-3-oxo-5beta-cholanate",
            "MetaCyc: CPD-18825"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.59,
        "deltagerr": 7.13,
        "formula": "C24H37O4",
        "id": "cpd33248",
        "inchikey": "KNVADAPHVNKTEP-CIGXQKLNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.554,
        "name": "7alpha-hydroxy-3-oxo-5beta-cholanate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:4.60",
        "pkb": "1:25:-7.35;1:26:-0.58",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-amino-4-hydroxybenzoate-adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-4-hydroxybenzoate-adenylate",
            "MetaCyc: CPD-18767"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -292.52,
        "deltagerr": 3.3,
        "formula": "C17H18N6O9P",
        "id": "cpd33249",
        "inchikey": "RAKNJTPSSKGACV-XNIJJKJLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 481.338,
        "name": "3-amino-4-hydroxybenzoate-adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:9.24;1:25:13.98;1:26:12.46;1:29:-0.26",
        "pkb": "1:18:3.86;1:20:3.98;1:21:-7.46;1:22:-1.06;1:24:-6.14;1:25:-3.67;1:26:-3.85",
        "smiles": "Nc1cc(C(=O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyeriodictyol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyeriodictyol",
            "MetaCyc: CPD-15079"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.15,
        "deltagerr": 3.15,
        "formula": "C15H12O7",
        "id": "cpd33250",
        "inchikey": "WBHCYFXEVWJBEE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.256,
        "name": "2-hydroxyeriodictyol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.73;1:16:7.80;1:17:12.72;1:18:9.61;1:19:8.98;1:21:11.07",
        "pkb": "1:16:-6.38;1:17:-6.29;1:18:-6.31;1:19:-5.06;1:20:-7.94;1:21:-4.60;1:22:-5.09",
        "smiles": "O=C1CC(O)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol; alpha-onocerin",
            "MetaCyc: CPD-20475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.84,
        "deltagerr": 7.98,
        "formula": "C30H50O2",
        "id": "cpd33251",
        "inchikey": "GESZMTVZGWZBPW-IHIDZKKCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.49;1:32:19.49",
        "pkb": "1:31:-0.53;1:32:-1.14",
        "smiles": "C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "devancosaminyl-vancomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: devancosaminyl-vancomycin; vancomycin pseudoaglycone",
            "MetaCyc: CPD-15744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C59H62Cl2N8O22",
        "id": "cpd33252",
        "inchikey": "QCHYVJAUGVHJHX-XEEDFNFNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1306.085,
        "name": "devancosaminyl-vancomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:65:10.50;1:66:9.99;1:67:11.00;1:71:8.34;1:72:9.50;1:73:13.89;1:86:3.08",
        "pkb": "1:63:8.89;1:71:-5.68;1:72:-6.08;1:73:-5.80",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "vindorosine",
        "abstract_compound": null,
        "aliases": [
            "Name: vindorosine",
            "MetaCyc: CPD-19895"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H31N2O5",
        "id": "cpd33253",
        "inchikey": "SASWULSUPROHRT-MCIGMTSASA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 427.519,
        "name": "vindorosine",
        "notes": [
            "GC"
        ],
        "pka": "1:29:10.87",
        "pkb": "1:25:-0.54;1:26:8.80;1:27:-7.13;1:28:-8.38;1:29:-4.61",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccccc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-perosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-perosamine",
            "MetaCyc: CPD-15613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd33254",
        "inchikey": "LMIZXKMXHCOVTQ-NDBSEGGWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "beta-D-perosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.58;1:11:14.65;1:12:12.88;1:13:11.31",
        "pkb": "1:10:-1.34;1:11:-3.52;1:12:-3.93;1:13:-4.39;1:14:-4.50",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(methylsulfanyl)xylulose 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(methylsulfanyl)xylulose 5-phosphate; 1-(methylthio)xylulose 5-phosphate; MTXu-5P",
            "MetaCyc: CPD-15020"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -229.88,
        "deltagerr": 1.03,
        "formula": "C6H11O7PS",
        "id": "cpd33255",
        "inchikey": "JQZPXWYLEQDBGH-XINAWCOVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.182,
        "name": "1-(methylsulfanyl)xylulose 5-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:15.78;1:7:14.13;1:9:12.29;1:10:1.48;1:12:6.50",
        "pkb": "1:7:-3.58;1:8:-8.20;1:9:-3.96",
        "smiles": "CSCC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arbekacin 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: arbekacin 2''-phosphate",
            "MetaCyc: CPD-18050"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -60.92,
        "deltagerr": 2.87,
        "formula": "C22H48N6O13P",
        "id": "cpd33256",
        "inchikey": "LSGFDPXVLWDLSF-VGNKJVEZSA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.627,
        "name": "arbekacin 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:13.11;1:34:0.48;1:36:5.52",
        "pkb": "1:23:10.04;1:24:9.26;1:25:8.92;1:26:8.49;1:27:9.60;1:32:-3.63",
        "smiles": "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8,12,16,20-pentamethylheptacosanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8,12,16,20-pentamethylheptacosanoyl-CoA; C32-mycoketide-CoA",
            "MetaCyc: CPD-18606"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 253.01,
        "deltagerr": 3.62,
        "formula": "C53H96N7O16P3S",
        "id": "cpd33257",
        "inchikey": "XEQRLCPNMYHQRE-NVBFIVHKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1212.36,
        "name": "4,8,12,16,20-pentamethylheptacosanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:62:12.61;1:65:0.92;1:67:5.94;1:68:0.83;1:70:3.27",
        "pkb": "1:57:4.89;1:58:-7.46;1:59:-1.06;1:62:-3.87",
        "smiles": "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-phenyloctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-phenyloctanoate",
            "MetaCyc: CPD-20695"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -40.16,
        "deltagerr": 1.0,
        "formula": "C14H19O2",
        "id": "cpd33258",
        "inchikey": "VZECIAZMSHBQOC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 219.303,
        "name": "8-phenyloctanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:4.82",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[4-(methylsulfanyl)butyl]-thiohydroximate-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[4-(methylsulfanyl)butyl]-thiohydroximate-O-sulfate; 2-[4-(methylthio)butyl]-thiohydroximate-O-sulfate",
            "MetaCyc: CPD-19503"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.9,
        "deltagerr": 4.41,
        "formula": "C6H12NO4S3",
        "id": "cpd33259",
        "inchikey": "ASMOKNJFABYERB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.345,
        "name": "2-[4-(methylsulfanyl)butyl]-thiohydroximate-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:-3.57;1:12:5.83",
        "pkb": "1:7:0.55",
        "smiles": "CSCCCC/C([S-])=[NH+]\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adhyperforin",
        "abstract_compound": null,
        "aliases": [
            "Name: adhyperforin",
            "MetaCyc: CPD-14533"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H53O4",
        "id": "cpd33260",
        "inchikey": "DHPDSOCOUJHGHE-ACJQSPJVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.82,
        "name": "adhyperforin",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.63",
        "pkb": "1:37:-8.02;1:38:-7.26;1:39:-7.77;1:40:-9.06",
        "smiles": "CCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl isocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl isocyanate",
            "MetaCyc: CPD-18305"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3NO",
        "id": "cpd33261",
        "inchikey": "HAMGRBXTJNITHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 57.052,
        "name": "methyl isocyanate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-5.08",
        "smiles": "CN=C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-6-deoxy-4-keto-L-xylo-heptose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-4-keto-L-xylo-heptose",
            "MetaCyc: CPD-17418"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -664.9,
        "deltagerr": 3.61,
        "formula": "C17H23N5O16P2",
        "id": "cpd33262",
        "inchikey": "VJISMLBWSLYDHF-HXLDVYMXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 615.34,
        "name": "GDP-6-deoxy-4-keto-L-xylo-heptose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.15;1:25:14.07;1:26:11.83;1:27:13.32;1:28:12.52;1:31:3.18;1:33:1.74",
        "pkb": "1:20:-0.36;1:25:-3.67;1:26:-4.02;1:27:-3.85;1:28:-4.01",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CCO)C(=O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sirodesmin PL",
        "abstract_compound": null,
        "aliases": [
            "Name: sirodesmin PL",
            "MetaCyc: CPD-16655"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26N2O8S2",
        "id": "cpd33263",
        "inchikey": "KTAIGLOGMSQPCG-OQIMMBKLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.554,
        "name": "sirodesmin PL",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.13;1:28:12.98",
        "pkb": "1:23:-3.20;1:24:-6.89;1:25:-8.42;1:26:-7.59;1:27:-9.88;1:28:-3.67;1:30:-4.26",
        "smiles": "CC(=O)O[C@@H]1[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]13O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C90 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C90 dolichol diphosphate; dolichol-18 diphosphate",
            "MetaCyc: CPD-17849"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1433.23,
        "deltagerr": 10.19,
        "formula": "C90H148O7P2",
        "id": "cpd33264",
        "inchikey": "MXJGJGMXCFNVGK-DNHVWNSXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1403.095,
        "name": "C90 dolichol diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:91:1.78;1:92:7.42;1:94:3.22",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epoxypheophorbide a",
        "abstract_compound": null,
        "aliases": [
            "Name: epoxypheophorbide a",
            "MetaCyc: CPD-18666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H36N4O6",
        "id": "cpd33265",
        "inchikey": "ICQNLVYDPRIQAA-ADBWHMLCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 606.677,
        "name": "epoxypheophorbide a",
        "notes": [
            "GC"
        ],
        "pka": "1:28:11.99;1:37:16.00;1:39:19.29;1:41:3.76",
        "pkb": "1:36:8.30;1:38:5.06;1:39:-9.77;1:43:-7.31;1:45:-5.61",
        "smiles": "C=CC1=C(C)/C2=C/C3=[NH+]/C(=C4\\c5[nH]c(c(C)c5C(=O)C4C(=O)OC)/C=C4\\N=C(C(C)=C4CC)C4OC14N2)[C@@H](CCC(=O)[O-])[C@@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tert-butyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: tert-butyl formate",
            "MetaCyc: CPD-19044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.43,
        "deltagerr": 0.62,
        "formula": "C5H10O2",
        "id": "cpd33266",
        "inchikey": "RUPAXCPQAAOIPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.133,
        "name": "tert-butyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:6:-6.83",
        "smiles": "CC(C)(C)OC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-3-oxo-hexadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-3-oxo-hexadecenoyl-CoA",
            "MetaCyc: CPD-17815"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -196.17,
        "deltagerr": 2.55,
        "formula": "C37H58N7O18P3S",
        "id": "cpd33267",
        "inchikey": "LGTVDWICXIBIOI-UBPKJMQESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1013.883,
        "name": "(11Z)-3-oxo-hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.12;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06",
        "smiles": "CCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-phospho-alpha-Kdo8N-(2->6)-lipid IVA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-phospho-alpha-Kdo8N-(2->6)-lipid IVA",
            "MetaCyc: CPD-18066"
        ],
        "charge": -6,
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        "name": "4-O-phospho-alpha-Kdo8N-(2->6)-lipid IVA",
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    {
        "abbreviation": "3-O-(6-O-malonyl-beta-D-glucopyranosyl)-7-O-(6-O-(4-O-(6-O-caffeyl-beta-D-glucopyranosyl) caffeyl)-beta-D-glucopyranosyl)-3'-O-(6-O-caffeyl-beta-D-glucopyranosyl) delphinidin",
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        "aliases": [
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        "abbreviation": "demycosaminyl-candicidin D",
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        "name": "demycosaminyl-candicidin D",
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        "abbreviation": "(-)-alpha-barbatene",
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        "aliases": [
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            "MetaCyc: CPD-20168"
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        "name": "(-)-alpha-barbatene",
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        "smiles": "CC1=CC[C@@]2(C)C[C@@H]1[C@@]1(C)CCC[C@@]21C",
        "source": "Primary Database"
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        "abbreviation": "beta-heptaprene",
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            "MetaCyc: CPD-20443"
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        "source": "Primary Database"
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        "abbreviation": "roquefortine D",
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            "MetaCyc: CPD-17380"
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        "abbreviation": "Coalpha-[alpha-(adenin-7-yl)]-Cobeta-adenosylcobamide",
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        "abbreviation": "2-(hydroxysulfanyl)hercynine",
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        "name": "2-(hydroxysulfanyl)hercynine",
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        "abbreviation": "2-(3,4-dihydroxy-5-methoxyphenyl)-3,7-dihydroxy-5-methoxychromenium",
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        "aliases": [
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            "MetaCyc: CPD-15050"
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        "name": "2-(3,4-dihydroxy-5-methoxyphenyl)-3,7-dihydroxy-5-methoxychromenium",
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        "source": "Primary Database"
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        "abbreviation": "delphinidin 3-O-rutinoside-7-O-(6-O-(4-O-(glucosyl)-oxybenzoyl)-glucoside)",
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        "aliases": [
            "Name: delphinidin 3-O-rutinoside-7-O-(6-O-(4-O-(glucosyl)-oxybenzoyl)-glucoside)",
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        "mass": 1054.916,
        "name": "delphinidin 3-O-rutinoside-7-O-(6-O-(4-O-(glucosyl)-oxybenzoyl)-glucoside)",
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        "abbreviation": "1,2-dipalmitoyl-3-O-(alpha-D-glucopyranosyl(1->2)-O-alpha-D-glucopyranosyl)-sn-glycerol",
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        "mass": 893.203,
        "name": "1,2-dipalmitoyl-3-O-(alpha-D-glucopyranosyl(1->2)-O-alpha-D-glucopyranosyl)-sn-glycerol",
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        "source": "Primary Database"
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    {
        "abbreviation": "N-monoacetylchitobiose 6'-phosphate",
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        "aliases": [
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            "MetaCyc: CPD0-2501"
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        "name": "N-monoacetylchitobiose 6'-phosphate",
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        "abbreviation": "andilesin C",
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            "MetaCyc: CPD-17342"
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        "mass": 412.525,
        "name": "andilesin C",
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        "pkb": "1:26:-6.58;1:27:-7.15;1:28:-7.77",
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    },
    {
        "abbreviation": "Gly-Pan",
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        "aliases": [
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        "name": "Gly-Pan",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "trans,trans-2,4-decadienoyl-CoA",
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        "aliases": [
            "Name: trans,trans-2,4-decadienoyl-CoA; trans-delta2, trans-delta4-decadienoyl-CoA",
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        "mass": 913.722,
        "name": "trans,trans-2,4-decadienoyl-CoA",
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    {
        "abbreviation": "podophyllotoxin 7-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: podophyllotoxin 7-glucopyranoside; podophyllotoxin 7-glucoside; podophyllotoxin glucoside",
            "MetaCyc: CPD-16746"
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        "mass": 576.553,
        "name": "podophyllotoxin 7-glucopyranoside",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "furaquinocin D",
        "abstract_compound": null,
        "aliases": [
            "Name: furaquinocin D",
            "MetaCyc: CPD-16660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.38,
        "deltagerr": 4.06,
        "formula": "C22H26O6",
        "id": "cpd33284",
        "inchikey": "HVPDKSONVUABMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.444,
        "name": "furaquinocin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:7.73;1:24:14.41",
        "pkb": "1:23:-6.31;1:24:-3.09;1:25:-8.17;1:27:-5.27;1:28:-4.64",
        "smiles": "COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)C(O)CC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dimethyl-icos-11-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dimethyl-icos-11-enoate; 2,4-dimethyl-icos-11-enoic acid",
            "MetaCyc: CPD-18592"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 367.18,
        "deltagerr": 1.7,
        "formula": "C22H41O2",
        "id": "cpd33285",
        "inchikey": "SJEIGDMHZJBFMN-VAWYXSNFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.565,
        "name": "2,4-dimethyl-icos-11-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:5.00",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCC(C)CC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxy 3,7,4'-trimethylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxy 3,7,4'-trimethylquercetin",
            "MetaCyc: CPD-14853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.31,
        "deltagerr": 2.98,
        "formula": "C18H16O8",
        "id": "cpd33286",
        "inchikey": "QXXWSXJTUHATSJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.32,
        "name": "2'-hydroxy 3,7,4'-trimethylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.12;1:20:8.28;1:21:12.52",
        "pkb": "1:19:-6.45;1:20:-6.65;1:21:-5.45;1:22:-9.90;1:23:-4.41;1:24:-4.89;1:25:-5.37;1:26:-6.72",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala-D-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala-D-Ala",
            "MetaCyc: CPD0-2583"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33287",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala-D-Ala",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-methyl-N-deacetylisoipecoside aglycon",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-methyl-N-deacetylisoipecoside aglycon",
            "MetaCyc: CPD-14813"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 90.77,
        "deltagerr": 2.77,
        "formula": "C20H26NO6",
        "id": "cpd33288",
        "inchikey": "KOBLTMOWUOJKTH-ZWBYBESUSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.428,
        "name": "6-O-methyl-N-deacetylisoipecoside aglycon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:10.15;1:24:12.06",
        "pkb": "1:21:8.78;1:22:-5.08;1:23:-7.35;1:24:-4.09;1:25:-5.38;1:27:-4.75",
        "smiles": "C=C[C@@H]1[C@H](C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc32)C(C(=O)OC)=CO[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aurachin A",
        "abstract_compound": null,
        "aliases": [
            "Name: aurachin A",
            "MetaCyc: CPD-15911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.38,
        "deltagerr": 2.97,
        "formula": "C25H33NO3",
        "id": "cpd33289",
        "inchikey": "ZEUIHPOXFICJIT-QOSXKSOISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.541,
        "name": "aurachin A",
        "notes": [
            "GC"
        ],
        "pka": "1:27:14.02",
        "pkb": "1:27:-3.23;1:28:3.62;1:29:-6.90",
        "smiles": "CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1Cc2c(c(C)[n+]([O-])c3ccccc23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mitomycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: mitomycin B",
            "MetaCyc: CPD-17521"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18N3O6",
        "id": "cpd33290",
        "inchikey": "KGJCLGLKFUSBOH-LREIXMIKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.335,
        "name": "mitomycin B",
        "notes": [
            "GC"
        ],
        "pka": "1:17:15.13;1:23:11.87",
        "pkb": "1:18:3.78;1:19:-9.25;1:23:-4.17;1:24:-4.98",
        "smiles": "COC1=C(C)C(=O)C2=C([C](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E,13E,15Z)-octadecatetra-9,11,13,15-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E,13E,15Z)-octadecatetra-9,11,13,15-enoate; alpha-parinarate; alpha-parinaric acid; cis-parinarate",
            "MetaCyc: CPD-17408"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 278.52,
        "deltagerr": 1.68,
        "formula": "C18H27O2",
        "id": "cpd33291",
        "inchikey": "IJTNSXPMYKJZPR-ZSCYQOFPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.41,
        "name": "(9Z,11E,13E,15Z)-octadecatetra-9,11,13,15-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.99",
        "pkb": "",
        "smiles": "CC/C=C\\C=C\\C=C\\C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pppGp(2'-5')A",
        "abstract_compound": null,
        "aliases": [
            "Name: pppGp(2'-5')A",
            "MetaCyc: CPD-16785"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -920.65,
        "deltagerr": 5.69,
        "formula": "C20H24N10O20P4",
        "id": "cpd33292",
        "inchikey": "WZKCGSOAUKRPOC-INFSMZHSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 847.352,
        "name": "pppGp(2'-5')A",
        "notes": [
            "GC"
        ],
        "pka": "1:28:10.16;1:35:7.42;1:37:2.59;1:38:0.85;1:40:3.31;1:42:0.82",
        "pkb": "1:23:4.93;1:24:-3.39",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "torvoside M",
        "abstract_compound": null,
        "aliases": [
            "Name: torvoside M",
            "MetaCyc: CPD-15883"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -373.45,
        "deltagerr": 11.28,
        "formula": "C39H62O13",
        "id": "cpd33293",
        "inchikey": "JPULJZKBLHBIRV-NQGJSVSUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 738.911,
        "name": "torvoside M",
        "notes": [
            "GC",
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        ],
        "pka": "1:40:15.21;1:41:13.47;1:42:12.98;1:43:14.28;1:44:14.73;1:45:11.91;1:46:12.43",
        "pkb": "1:40:-2.98;1:41:-3.65;1:42:-3.65;1:43:-3.68;1:44:-3.68;1:45:-3.95;1:46:-3.95;1:48:-4.34",
        "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-oxopentanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-oxopentanoyl-CoA; levulinoyl-CoA",
            "MetaCyc: CPD-20681"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -810.99,
        "deltagerr": 3.6,
        "formula": "C26H38N7O18P3S",
        "id": "cpd33294",
        "inchikey": "UUFOEMCHDIGFDX-ZMHDXICWSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 861.604,
        "name": "4-oxopentanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:37:-3.87",
        "smiles": "CC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzyl-3,6 -disulfanyl- 6-(hydroxymethyl)-DKP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-benzyl-3,6 -disulfanyl- 6-(hydroxymethyl)-DKP; 3-benzyl-3,6 -disulfanyl- 6-(hydroxymethyl)-diketopiperazine; 3-benzyl-3,6 -disulfanyl- 6-(hydroxymethyl)piperazine-2,5-dione; 3-benzyl-3,6 -dithio-6-(hydroxymethyl)-DKP; 3-benzyl-3,6 -dithio-6-(hydroxymethyl)-diketopiperazine; 3-benzyl-3,6 -dithio-6-(hydroxymethyl)piperazine-2,5-dione",
            "MetaCyc: CPD-17049"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.44,
        "deltagerr": 2.64,
        "formula": "C12H14N2O3S2",
        "id": "cpd33295",
        "inchikey": "VZGSJJJQZPTKGR-VXGBXAGGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.374,
        "name": "3-benzyl-3,6 -disulfanyl- 6-(hydroxymethyl)-DKP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.33;1:14:10.51;1:15:14.99;1:18:8.71;1:19:8.09",
        "pkb": "1:15:-3.14;1:16:-8.04",
        "smiles": "O=C1N[C@@](S)(Cc2ccccc2)C(=O)N[C@@]1(S)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-8-amino-3,8-dideoxy-alpha-D-manno-octulosonate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-8-amino-3,8-dideoxy-alpha-D-manno-octulosonate; CMP-Kdo8N",
            "MetaCyc: CPD-18062"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -544.26,
        "deltagerr": 2.91,
        "formula": "C17H26N4O14P",
        "id": "cpd33296",
        "inchikey": "DRAKZHNWGXXUTP-XKKDATLGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 541.385,
        "name": "CMP-8-amino-3,8-dideoxy-alpha-D-manno-octulosonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:14.29;1:24:13.10;1:25:13.74;1:26:12.43;1:28:2.67;1:31:1.39",
        "pkb": "1:18:9.21;1:20:4.13;1:23:-3.34;1:24:-3.62;1:25:-3.66;1:26:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)C[NH3+])O3)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5, 9,12,15)-coniferonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (5, 9,12,15)-coniferonic acid; (5Z,9Z,12Z,18Z)-octadecatetra-5,9,12,15-enoate; coniferonate; coniferonic acid",
            "MetaCyc: CPD-14868"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 278.52,
        "deltagerr": 1.68,
        "formula": "C18H27O2",
        "id": "cpd33297",
        "inchikey": "DNOBNGNBPVOMLW-XRPCLMINSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 275.41,
        "name": "(5, 9,12,15)-coniferonic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.92",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CC/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8Z,11Z)-eicosa-8,11-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z)-eicosa-8,11-dienoate; (8Z,11Z)-icosa-8,11-dienoate; (8Z,11Z)-icosadienoate; (8Z,11Z)-icosadienoic acid",
            "MetaCyc: CPD-17187"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 322.81,
        "deltagerr": 1.62,
        "formula": "C20H35O2",
        "id": "cpd33298",
        "inchikey": "XUJWOMMOEOHPFP-UTJQPWESSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 307.495,
        "name": "(8Z,11Z)-eicosa-8,11-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.89",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Te(VI)",
        "abstract_compound": null,
        "aliases": [
            "Name: Te(VI); TeO42-; tellurate; tetraoxotellurate(2-); tetraoxotellurate(VI)",
            "MetaCyc: CPD-20970"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O4Te",
        "id": "cpd33299",
        "inchikey": "XHGGEBRKUWZHEK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.598,
        "name": "Te(VI)",
        "notes": [
            "GC"
        ],
        "pka": "1:3:-4.30;1:4:1.30",
        "pkb": "",
        "smiles": "O=[Te](=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10alpha-hydroxymelleolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 10alpha-hydroxymelleolide",
            "MetaCyc: CPD-20192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -210.95,
        "deltagerr": 6.52,
        "formula": "C23H28O7",
        "id": "cpd33300",
        "inchikey": "VNRLQDGXGABKPC-METLCYJQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.47,
        "name": "10alpha-hydroxymelleolide",
        "notes": [
            "GC"
        ],
        "pka": "1:25:8.70;1:26:10.55;1:27:14.48;1:29:12.79",
        "pkb": "1:24:-5.93;1:25:-5.77;1:26:-4.00;1:27:-3.03;1:28:-7.12;1:29:-3.76",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(C=O)[C@]12O)CC(C)(C)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dehydro-6-hydroxyteasterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dehydro-6-hydroxyteasterone",
            "MetaCyc: CPD-17422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.36,
        "deltagerr": 7.19,
        "formula": "C28H48O4",
        "id": "cpd33301",
        "inchikey": "VIPVRXUSPSUXNI-XDMMOTQBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.685,
        "name": "3-dehydro-6-hydroxyteasterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:15.30;1:31:14.71;1:32:13.63",
        "pkb": "1:29:-7.35;1:30:-2.84;1:31:-3.25;1:32:-3.26",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C65 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C65 dolichol diphosphate; dolichol-13 diphosphate",
            "MetaCyc: CPD-17854"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 911.56,
        "deltagerr": 7.28,
        "formula": "C65H108O7P2",
        "id": "cpd33302",
        "inchikey": "WNYCFXWYKOQIJE-RNQKJOTESA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1062.504,
        "name": "C65 dolichol diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:66:1.78;1:67:7.42;1:69:3.22",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalpha,Nepsilon-diacetyl-lysyl-D-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalpha,Nepsilon-diacetyl-lysyl-D-alanine; diacetyl-lys-D-ala",
            "MetaCyc: CPD-20746"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.01,
        "deltagerr": 2.03,
        "formula": "C13H22N3O5",
        "id": "cpd33303",
        "inchikey": "GREPICCJTJBJKO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.334,
        "name": "Nalpha,Nepsilon-diacetyl-lysyl-D-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.59;1:15:14.42;1:16:12.76;1:21:3.95",
        "pkb": "1:17:-1.26;1:18:-1.92;1:19:-4.19",
        "smiles": "CC(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-D-rhamnose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-D-rhamnose",
            "MetaCyc: CPD-15406"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.37,
        "deltagerr": 0.28,
        "formula": "C6H12O5",
        "id": "cpd33304",
        "inchikey": "PNNNRSAQSRJVSB-KVTDHHQDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "aldehydo-D-rhamnose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.58;1:9:12.31;1:10:13.29;1:11:14.59",
        "pkb": "1:7:-7.63;1:8:-3.05;1:9:-3.89;1:10:-3.61;1:11:-3.68",
        "smiles": "C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-pentanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-pentanol; (2S)-pentan-2-ol",
            "MetaCyc: CPD-19082"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.31,
        "deltagerr": 0.38,
        "formula": "C5H12O",
        "id": "cpd33305",
        "inchikey": "JYVLIDXNZAXMDK-YFKPBYRVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.149,
        "name": "(2S)-2-pentanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:17.80",
        "pkb": "1:6:-1.57",
        "smiles": "CCC[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(octadecanoyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (octadecanoyl)adenylate; (stearoyl)adenylate",
            "MetaCyc: CPD-18712"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -264.88,
        "deltagerr": 3.41,
        "formula": "C28H47N5O8P",
        "id": "cpd33306",
        "inchikey": "SWOLRYFPKWBFHG-VGSCBBJJSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.682,
        "name": "(octadecanoyl)adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.54;1:35:13.98;1:36:12.46;1:38:0.83",
        "pkb": "1:29:-6.38;1:30:3.94;1:31:-7.80;1:32:-1.06;1:35:-3.67;1:36:-3.85;1:40:-5.00",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bee venom melittin",
        "abstract_compound": null,
        "aliases": [
            "Name: bee venom melittin; forapin; honeybee melittin; melitten; melittin",
            "MetaCyc: CPD-16010"
        ],
        "charge": 6,
        "comprised_of": null,
        "deltag": -839.15,
        "deltagerr": 18.82,
        "formula": "C131H235N39O31",
        "id": "cpd33307",
        "inchikey": "VDXZNPDIRNWWCW-JFTDCZMZSA-T",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2852.54,
        "name": "bee venom melittin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:132:10.65;1:133:10.20;1:134:9.73;1:135:7.83;1:139:12.21;1:141:11.64;1:143:-0.71;1:144:-1.31",
        "smiles": "CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-stearoyl-2-oleoyl-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-stearoyl-2-oleoyl-sn-glycerol 3-phosphate",
            "MetaCyc: CPD-17319"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 397.23,
        "deltagerr": 3.12,
        "formula": "C39H73O8P",
        "id": "cpd33308",
        "inchikey": "HHMKVXGZZUOMHM-XZRWTQCASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 700.975,
        "name": "1-stearoyl-2-oleoyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:43:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-acetoxy-7alpha,15-dihydroxy-12,13-epoxytrichothec-9-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-acetoxy-7alpha,15-dihydroxy-12,13-epoxytrichothec-9-ene; NX-2",
            "MetaCyc: CPD-18599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O6",
        "id": "cpd33309",
        "inchikey": "NKCFJIIVGLENIK-DQLSNKIHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.373,
        "name": "3alpha-acetoxy-7alpha,15-dihydroxy-12,13-epoxytrichothec-9-ene",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.14;1:20:14.32",
        "pkb": "1:18:-2.83;1:19:-7.02;1:20:-3.04;1:21:-3.93;1:23:-4.57",
        "smiles": "CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C=C(C)C[C@@H](O)[C@@]12CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,8E,10E)-sphinga-4,8-trienine",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,8E,10E)-sphinga-4,8-trienine",
            "MetaCyc: CPD-17612"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 328.44,
        "deltagerr": 1.45,
        "formula": "C18H34NO2",
        "id": "cpd33310",
        "inchikey": "PZVYDNWEQXJZPQ-IYAOGOEGSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.472,
        "name": "(4E,8E,10E)-sphinga-4,8-trienine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.19;1:21:14.12",
        "pkb": "1:19:9.23;1:20:-2.78;1:21:-3.16",
        "smiles": "CCCCCCC/C=C/C=C/CC/C=C/[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "okenane",
        "abstract_compound": null,
        "aliases": [
            "Name: okenane",
            "MetaCyc: CPD-17311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 803.99,
        "deltagerr": 3.21,
        "formula": "C40H74",
        "id": "cpd33311",
        "inchikey": "SRAMWFMBIKLRNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.025,
        "name": "okenane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc(CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylpentanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylpentanoyl-CoA; isocaproyl-CoA",
            "MetaCyc: CPD-17494"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -357.07,
        "deltagerr": 2.0,
        "formula": "C27H42N7O17P3S",
        "id": "cpd33312",
        "inchikey": "GESPQCUXDWNNGU-HDRQGHTBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 861.647,
        "name": "4-methylpentanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "CC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced coenzyme F420-4",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced coenzyme F420-4; reduced factor F420-4",
            "MetaCyc: CPD-19648"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -875.14,
        "deltagerr": 4.37,
        "formula": "C39H46N7O24P",
        "id": "cpd33313",
        "inchikey": "OXPQDWMEOZNBJB-DKJXVAHLSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1027.799,
        "name": "reduced coenzyme F420-4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:8.86;1:47:9.70;1:53:3.98;1:59:4.46;1:61:3.27;1:63:2.84;1:65:3.62;1:68:1.76",
        "pkb": "1:47:-5.98",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid; 7'-hydroxyabscisate; 7'-hydroxyabscisic acid; nigellic acid",
            "MetaCyc: CPD-17688"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 50.47,
        "deltagerr": 1.96,
        "formula": "C15H19O5",
        "id": "cpd33314",
        "inchikey": "ZGHRCSAIMSBFLK-IGTFLHFFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.312,
        "name": "(2Z,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.12;1:19:4.37;1:20:13.32",
        "pkb": "1:16:-2.79;1:17:-6.88;1:20:-3.53",
        "smiles": "CC(=C/C(=O)[O-])/C=C/C1(O)C(CO)=CC(=O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,8Z)-4,8-dimethyl-12-oxotrideca-4,8-dienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,8Z)-4,8-dimethyl-12-oxotrideca-4,8-dienal; 12- oxo-4,8-dimethyl-trideca-4,8-diene-1-al; ODTD",
            "MetaCyc: CPD-20487"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.03,
        "deltagerr": 1.14,
        "formula": "C15H24O2",
        "id": "cpd33315",
        "inchikey": "WFSIQNRAWDRWLN-RDBXOABQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.353,
        "name": "(4Z,8Z)-4,8-dimethyl-12-oxotrideca-4,8-dienal",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.61;1:6:17.91",
        "pkb": "1:16:-6.78;1:17:-7.45",
        "smiles": "CC(=O)CC/C=C(/C)CC/C=C(/C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyladenine",
            "MetaCyc: CPD-18323"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.7,
        "deltagerr": 0.77,
        "formula": "C6H7N5",
        "id": "cpd33316",
        "inchikey": "SMADWRYCYBUIKH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.155,
        "name": "2-methyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.91",
        "pkb": "1:7:-6.02;1:8:0.30;1:10:5.22;1:11:-6.44",
        "smiles": "Cc1nc(N)c2nc[nH]c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8Z,11Z,14Z,17Z)-3-hydroxy-eicosatetraenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8Z,11Z,14Z,17Z)-3-hydroxy-eicosatetraenoate; (8Z,11Z,14Z,17Z)-3-hydroxy-eicosatetraenoic acid; (8Z,11Z,14Z,17Z)-3-hydroxy-icosa-8,11,14,17-tetraenoate; 3-hydroxy-eicosatetraenoate; 3-hydroxy-icosatetraenoate",
            "MetaCyc: CPD-17267"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 282.49,
        "deltagerr": 1.75,
        "formula": "C20H31O3",
        "id": "cpd33317",
        "inchikey": "SDEPKUVZMZGGBW-LTKCOYKYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.463,
        "name": "(8Z,11Z,14Z,17Z)-3-hydroxy-eicosatetraenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.29;1:22:4.61",
        "pkb": "1:21:-2.80",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside; validamycin B",
            "MetaCyc: CPD-18790"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -140.85,
        "deltagerr": 3.34,
        "formula": "C20H36NO14",
        "id": "cpd33318",
        "inchikey": "QYKWCMVFBWGYRE-XROCGEGMSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 514.503,
        "name": "(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:14.56;1:28:12.08;1:29:14.12;1:30:13.06;1:31:15.04;1:32:13.47;1:33:12.65",
        "pkb": "1:21:6.88;1:27:-3.47;1:28:-3.65;1:29:-3.48;1:30:-3.63;1:31:-3.68;1:32:-3.61;1:33:-3.95",
        "smiles": "OCC1=C[C@H]([NH2+][C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-(3-Hydroxyphenyl)-4-methylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-18377"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.59,
        "deltagerr": 4.15,
        "formula": "C17H14N2O4",
        "id": "cpd33319",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.309,
        "name": "3'-(3-Hydroxyphenyl)-4-methylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:11.49;1:20:9.35",
        "pkb": "1:20:-5.97;1:21:-2.73;1:23:-5.79",
        "smiles": "CN1C(=O)c2ccccc2NC(=O)C12OC2c1cccc(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-xylopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-xylopyranose",
            "MetaCyc: CPD-21258"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -180.06,
        "deltagerr": 1.37,
        "formula": "C5H10O5",
        "id": "cpd33320",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.131,
        "name": "alpha-L-xylopyranose",
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        "pka": "1:6:13.76;1:7:14.97;1:8:12.79;1:9:11.31",
        "pkb": "1:6:-3.53;1:7:-3.67;1:8:-3.94;1:9:-4.39;1:10:-4.35",
        "smiles": "O[C@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-aravonose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-aravonose",
            "MetaCyc: CPD-19699"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -581.66,
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        "formula": "C19H24N3O19P2",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 660.355,
        "name": "UDP-aravonose",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:20:12.66;1:21:9.70;1:27:14.12;1:28:13.21;1:29:12.11;1:30:3.33;1:34:2.69;1:36:1.70",
        "pkb": "1:27:-3.66;1:28:-3.79;1:29:-3.95",
        "smiles": "O=C(CCC(=O)C(=O)[O-])N[C@H]1CO[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxymupirocin F",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxymupirocin F",
            "MetaCyc: CPD-21466"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -222.44,
        "deltagerr": 1.83,
        "formula": "C26H41O8",
        "id": "cpd33322",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 481.605,
        "name": "deoxymupirocin F",
        "notes": [
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        "pka": "1:27:18.20;1:29:4.83;1:32:12.41",
        "pkb": "1:27:-1.40;1:30:-6.79;1:31:-8.16;1:32:-3.93;1:34:-4.17",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)C(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "iso-arabidopyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: iso-arabidopyl alcohol",
            "MetaCyc: CPD-18134"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -140.8,
        "deltagerr": 1.64,
        "formula": "C9H7O5",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.151,
        "name": "iso-arabidopyl alcohol",
        "notes": [
            "GC",
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        ],
        "pka": "1:10:16.19;1:12:3.21",
        "pkb": "1:10:-2.28;1:13:-7.08",
        "smiles": "O=C([O-])c1ccc(/C=C/CO)c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22H-bilin",
        "abstract_compound": null,
        "aliases": [
            "Name: 22H-bilin",
            "MetaCyc: CPD-17229"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 226.28,
        "deltagerr": 8.32,
        "formula": "C19H16N4",
        "id": "cpd33324",
        "inchikey": "PPRBOEHFGAHFGC-XPFFCHIZSA-P",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 298.346,
        "name": "22H-bilin",
        "notes": [
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        "pka": "1:22:15.08",
        "pkb": "1:20:8.52;1:21:6.98;1:23:3.46",
        "smiles": "C1=C/C(=C\\C2=N/C(=C/c3ccc(/C=C4\\C=CC=[NH+]4)[nH]3)C=C2)[NH+]=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine K",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine K",
            "MetaCyc: CPD-20783"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30ClN2O",
        "id": "cpd33325",
        "inchikey": "IOSUCPDTKHDGKP-OWINPNOJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.981,
        "name": "ambiguine K",
        "notes": [
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        ],
        "pka": "1:7:16.21;1:29:15.53;1:30:12.08",
        "pkb": "1:30:-4.08",
        "smiles": "C#[N+][C@]12C=CC(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin O-O-[6-O-(6-O-sinapoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin O-O-[6-O-(6-O-sinapoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
            "MetaCyc: CPD-16528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.83,
        "name": "cyanidin O-O-[6-O-(6-O-sinapoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
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            "GC",
            "EQ"
        ],
        "pka": "1:44:7.45;1:45:8.12;1:46:6.39;1:47:11.48;1:51:9.32;1:55:13.16;1:56:12.59;1:57:12.12",
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        "smiles": "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@H](Oc4cc5c([O-])cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delphinidin 3-O-[2\"-O-(xylosyl)] glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-[2\"-O-(xylosyl)] glucoside; delphinidin 3-O-beta-D-sambubioside; delphinidin 3-sambubioside",
            "MetaCyc: CPD-18092"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 595.49,
        "name": "delphinidin 3-O-[2\"-O-(xylosyl)] glucoside",
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        "pka": "1:28:7.29;1:29:6.37;1:30:10.76;1:31:14.03;1:33:7.88;1:34:13.35;1:36:12.84;1:37:12.17",
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        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-(4-hydroxyphenyl)heptadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-(4-hydroxyphenyl)heptadecanoate",
            "MetaCyc: CPD-18623"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 287.12,
        "deltagerr": 1.61,
        "formula": "C23H37O3",
        "id": "cpd33328",
        "inchikey": "KGNHPHVILCBASG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 361.543,
        "name": "17-(4-hydroxyphenyl)heptadecanoate",
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            "EQU"
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        "pka": "1:24:10.31;1:25:4.95",
        "pkb": "1:24:-5.44",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclobis-(1->3)-alpha-isomaltosyl",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclobis-(1->3)-alpha-isomaltosyl; cyclobis-(1->6)-alpha-nigerosyl",
            "MetaCyc: CPD-19461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 648.568,
        "name": "cyclobis-(1->3)-alpha-isomaltosyl",
        "notes": [
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        "pka": "1:29:13.81;1:30:14.29;1:31:13.04;1:32:13.39;1:33:12.39;1:34:12.70;1:35:11.68;1:36:12.08",
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        "smiles": "OC[C@H]1O[C@@H]2OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@@H](OC[C@H]5O[C@H](O[C@H]([C@H]2O)[C@@H]1O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)-tetracenomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)-tetracenomycin C",
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        "charge": 0,
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        "linked_compound": null,
        "mass": 632.574,
        "name": "8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)-tetracenomycin C",
        "notes": [
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            "EQU"
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        "pka": "1:32:12.93;1:33:7.70;1:35:13.55;1:38:9.88;1:39:11.34",
        "pkb": "1:32:-3.62;1:33:-5.77;1:35:-3.92;1:38:-5.02;1:39:-4.77;1:41:-3.87;1:42:-4.51",
        "smiles": "COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isopropyl-beta-D-thioglucopyranoside",
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        "aliases": [
            "Name: isopropyl-beta-D-thioglucopyranoside; octylthioglucoside",
            "MetaCyc: CPD-19576"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 9.06,
        "deltagerr": 1.08,
        "formula": "C9H18O5S",
        "id": "cpd33331",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.298,
        "name": "isopropyl-beta-D-thioglucopyranoside",
        "notes": [
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            "EQU"
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        "pka": "1:10:15.06;1:11:13.36;1:12:14.46;1:13:12.48",
        "pkb": "1:10:-2.98;1:11:-3.65;1:12:-3.66;1:13:-3.75;1:14:-4.29",
        "smiles": "CC(C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apo-10'-lycopenal",
        "abstract_compound": null,
        "aliases": [
            "Name: apo-10'-lycopenal",
            "MetaCyc: CPD-21148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 160.55,
        "deltagerr": 4.79,
        "formula": "C27H36O",
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        "inchikey": "IVMLONFHZYZDNZ-XILPBBIVSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.581,
        "name": "apo-10'-lycopenal",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:28:-4.30",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "14-apo-arabidiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 14-apo-arabidiol",
            "MetaCyc: CPD-21324"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -54.8,
        "deltagerr": 6.49,
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        "linked_compound": null,
        "mass": 292.461,
        "name": "14-apo-arabidiol",
        "notes": [
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        "pka": "1:1:19.40;1:21:19.49",
        "pkb": "1:20:-7.36;1:21:-0.84",
        "smiles": "CC(=O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside C-O",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside C-O",
            "MetaCyc: CPD-15458"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -511.98,
        "deltagerr": 10.84,
        "formula": "C47H80O17",
        "id": "cpd33334",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 917.139,
        "name": "ginsenoside C-O",
        "notes": [
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        "pka": "1:51:13.95;1:52:13.42;1:53:13.01;1:54:15.07;1:55:14.54;1:56:11.76;1:57:12.58;1:58:12.20",
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        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-nitrobenzyl)-L-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(4-nitrobenzyl)-L-cysteinylglycine",
            "MetaCyc: CPD-21201"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O5S",
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        "linked_compound": null,
        "mass": 313.328,
        "name": "S-(4-nitrobenzyl)-L-cysteinylglycine",
        "notes": [
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        "pka": "1:14:13.63;1:17:3.30",
        "pkb": "1:13:8.06;1:18:-4.93",
        "smiles": "[NH3+][C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyprophylphosphonate-CMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyprophylphosphonate-CMP; HPP-CMP; cytidine 5'-{[hydroxy(2-hydroxypropyl)phosphonoyl]phosphate}; cytidylyl-2-hydroxypropylphosphonate",
            "MetaCyc: CPD-21482"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N3O11P2",
        "id": "cpd33336",
        "inchikey": "VQDRQBLAARRQFV-JANFQQFMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.243,
        "name": "2-hydroxyprophylphosphonate-CMP",
        "notes": [
            "GC"
        ],
        "pka": "1:13:19.22;1:16:15.65;1:17:14.02;1:18:12.56;1:21:1.91;1:23:3.24",
        "pkb": "1:14:4.34;1:16:-2.63;1:17:-3.66;1:18:-3.79;1:25:-4.79",
        "smiles": "CC(O)CP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C",
            "MetaCyc: CPD-16640"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -191.95,
        "deltagerr": 4.86,
        "formula": "C29H30O15",
        "id": "cpd33337",
        "inchikey": "HDQAHAYFRSTUFM-LMEYJBJCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.547,
        "name": "8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:14.25;1:32:7.70;1:33:13.38;1:35:12.67;1:38:9.88;1:39:11.33",
        "pkb": "1:31:-3.61;1:32:-5.77;1:33:-3.68;1:35:-3.92;1:38:-5.02;1:39:-4.77;1:41:-4.18",
        "smiles": "COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-hydroxy-MK-9 DH-2",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-hydroxy-MK-9 DH-2; omega-hydroxy-MK-9(H2; omega-hydroxy-MK-9(II-H2); omega-hydroxy-beta-dihydromenaquinone-9; omega-hydroxy-dihydromenaquinone-9",
            "MetaCyc: CPD-18194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 941.09,
        "deltagerr": 5.48,
        "formula": "C56H82O3",
        "id": "cpd33338",
        "inchikey": "SIXCRFGMVUATBG-HSHHTCJHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 803.262,
        "name": "omega-hydroxy-MK-9 DH-2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:16.64",
        "pkb": "1:57:-2.08;1:58:-7.22;1:59:-9.16",
        "smiles": "CC1=C(C/C=C(\\C)CCCC(C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CO)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusicoccin P aglycon",
        "abstract_compound": null,
        "aliases": [
            "Name: fusicoccin P aglycon",
            "MetaCyc: CPD-16842"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.24,
        "deltagerr": 3.94,
        "formula": "C21H34O4",
        "id": "cpd33339",
        "inchikey": "YZZBBYUVOSVRJT-KFPAJSSTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.497,
        "name": "fusicoccin P aglycon",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.04;1:23:14.40;1:24:13.37",
        "pkb": "1:22:-3.01;1:23:-3.29;1:24:-3.42;1:25:-4.10",
        "smiles": "COC[C@H]1CC[C@@H]2/C1=C\\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)[C@@H](O)[C@H](O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethylbacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethylbacteriochlorophyllide c",
            "MetaCyc: CPD-18860"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H36MgN4O4",
        "id": "cpd33340",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.999,
        "name": "(31R)-8,12-diethylbacteriochlorophyllide c",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.40;1:40:14.84;1:43:4.15",
        "pkb": "1:40:-2.86;1:41:-7.66",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(C)c5[nH]1~[Mg]41n4c(c([C@@H](C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-4-(phosphonatooxy)butane-1,2,3-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-4-(phosphonatooxy)butane-1,2,3-triol; D-erythritol 1-phosphate; L-erythritol 4-phosphate",
            "MetaCyc: CPD-19138"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -267.66,
        "deltagerr": 0.31,
        "formula": "C4H9O7P",
        "id": "cpd33341",
        "inchikey": "QRDCEYBRRFPBMZ-DMTCNVIQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.085,
        "name": "(2R,3S)-4-(phosphonatooxy)butane-1,2,3-triol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.74;1:6:14.39;1:7:13.06;1:8:1.49;1:9:6.52",
        "pkb": "1:5:-2.97;1:6:-3.51;1:7:-3.53",
        "smiles": "O=P([O-])([O-])OC[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrahydrobisanhydrobacterioruberin",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrahydrobisanhydrobacterioruberin",
            "MetaCyc: CPD-20663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 207.82,
        "deltagerr": 7.04,
        "formula": "C50H76O2",
        "id": "cpd33342",
        "inchikey": "YDHWOAQKEXVUAU-DRYHAIIPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 709.149,
        "name": "tetrahydrobisanhydrobacterioruberin",
        "notes": [
            "GC"
        ],
        "pka": "1:51:19.47;1:52:19.47",
        "pkb": "1:51:-0.54;1:52:-1.14",
        "smiles": "CC(C)=CC[C@@H](CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cobalt(II) nitrate hexahydrate",
        "abstract_compound": null,
        "aliases": [
            "Name: cobalt(II) nitrate hexahydrate",
            "MetaCyc: CPD-19638"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33343",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.03,
        "name": "cobalt(II) nitrate hexahydrate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-tetrahydropapaverine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-tetrahydropapaverine",
            "MetaCyc: CPD-15798"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 139.72,
        "deltagerr": 3.71,
        "formula": "C20H26NO4",
        "id": "cpd33344",
        "inchikey": "YXWQTVWJNHKSCC-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.43,
        "name": "(S)-tetrahydropapaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:8.96;1:22:-4.49;1:23:-4.95;1:24:-5.81;1:25:-5.35",
        "smiles": "COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(OC)cc32)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyrate",
            "MetaCyc: CPD-20286"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -412.05,
        "deltagerr": 2.78,
        "formula": "C17H30O12",
        "id": "cpd33345",
        "inchikey": "HMBUYSQABZZMTG-FZWVNJJQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.417,
        "name": "sucrose-2-(2-methyl)butyrate",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.10;1:19:14.62;1:20:14.19;1:21:13.36;1:22:13.80;1:23:12.71;1:24:11.99",
        "pkb": "1:18:-2.98;1:19:-2.98;1:20:-3.46;1:21:-3.65;1:22:-3.69;1:23:-3.69;1:24:-4.04;1:26:-4.39",
        "smiles": "CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-hydroxylinoleic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxylinoleoate; omega-hydroxylinoleoate",
            "MetaCyc: CPD-17376"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 243.09,
        "deltagerr": 1.41,
        "formula": "C18H31O3",
        "id": "cpd33346",
        "inchikey": "KPBOLLJJMHIJPH-PQZOIKATSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.441,
        "name": "18-hydroxylinoleic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.84;1:21:4.99",
        "pkb": "1:19:-1.99",
        "smiles": "O=C([O-])CCCCCCC/C=C\\C/C=C\\CCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,15R,16S)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,15R,16S)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol",
            "MetaCyc: CPD-19464"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd33347",
        "inchikey": "KYCRETLRESMMIM-DAXOMENPSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.331,
        "name": "(1S,15R,16S)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.76;1:19:9.94",
        "pkb": "1:17:8.06;1:18:-2.92;1:19:-5.10;1:20:-5.40",
        "smiles": "COc1cc2c(cc1O)C[NH+]1CCC3=CC[C@@H](O)[C@@H]2[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3''-O-acetyl-ADP-ribose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3''-O-acetyl-ADP-ribose",
            "MetaCyc: CPD-14763"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -396.09,
        "deltagerr": 1.01,
        "formula": "C17H23N5O15P2",
        "id": "cpd33348",
        "inchikey": "HNHCIVXQBMBKPQ-YDKGJHSESA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.341,
        "name": "3''-O-acetyl-ADP-ribose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:12.53;1:26:13.34;1:27:11.29;1:28:2.28;1:31:1.85",
        "pkb": "1:19:4.93;1:20:-7.46;1:21:-1.05;1:25:-3.85;1:26:-3.96;1:27:-4.39",
        "smiles": "CC(=O)O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-orobanchyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-orobanchyl acetate",
            "MetaCyc: CPD-14658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.15,
        "deltagerr": 3.82,
        "formula": "C21H24O7",
        "id": "cpd33349",
        "inchikey": "DLRIUVHQJRZTMZ-CQMYTRALSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.416,
        "name": "(+)-orobanchyl acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.03;1:15:16.77",
        "pkb": "1:22:-7.12;1:23:-6.63;1:24:-7.64;1:25:-4.94",
        "smiles": "CC(=O)O[C@@H]1C2=C([C@H]3OC(=O)/C(=C/O[C@H]4C=C(C)C(=O)O4)[C@@H]13)C(C)(C)CCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-6-deoxy-5,6-ene-GalNAc",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-6-deoxy-5,6-ene-GalNAc; UDP-N-[(2S,3R,4R,5R)-2,4,5-trihydroxy-6-methylideneoxan-3-yl]acetamide",
            "MetaCyc: CPD-19361"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -476.03,
        "deltagerr": 1.61,
        "formula": "C17H23N3O16P2",
        "id": "cpd33350",
        "inchikey": "BNDFCARCBRBJRX-KFVCKIFFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.327,
        "name": "UDP-6-deoxy-5,6-ene-GalNAc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:12.02;1:19:9.70;1:23:13.04;1:24:13.90;1:25:14.48;1:26:12.55;1:29:3.18;1:31:1.74",
        "pkb": "1:23:-3.72;1:24:-3.66;1:25:-3.54;1:26:-3.79",
        "smiles": "C=C1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-methyl-valeric acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-methyl-valeric acid; 2-hydroxyisocaproic acid; D-2-hydroxy-3-methylpentanoate; D-2-hydroxy-3-methylpentanoic acid; D-Hmp; alpha-hydroxy-beta-methylvaleric acid; alpha-hydroxyisocaproic acid",
            "MetaCyc: CPD-17912"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.12,
        "deltagerr": 0.42,
        "formula": "C6H11O3",
        "id": "cpd33351",
        "inchikey": "RILPIWOPNGRASR-BRJRFNKRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.151,
        "name": "2-hydroxy-3-methyl-valeric acid",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.04;1:9:4.25",
        "pkb": "1:7:-3.90",
        "smiles": "CCC(C)[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-stearoyl-2-palmitoyl-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-stearoyl-2-palmitoyl-glycerol",
            "MetaCyc: CPD-17271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 567.52,
        "deltagerr": 2.94,
        "formula": "C37H72O5",
        "id": "cpd33352",
        "inchikey": "VYQDALBEQRZDPL-DHUJRADRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.973,
        "name": "1-stearoyl-2-palmitoyl-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:14.58",
        "pkb": "1:38:-2.98;1:39:-6.74;1:40:-7.35",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusicocca-2,10(14)-diene-8beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: fusicocca-2,10(14)-diene-8beta-ol",
            "MetaCyc: CPD-16826"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.6,
        "deltagerr": 4.03,
        "formula": "C20H32O",
        "id": "cpd33353",
        "inchikey": "GEUWYELEGQKMOE-GQIMNJFNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "fusicocca-2,10(14)-diene-8beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.77",
        "pkb": "1:21:-0.71",
        "smiles": "CC1=C2C[C@@]3(C)CCC(C(C)C)=C3CC(O)[C@H](C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desmethylanthrotainin",
        "abstract_compound": null,
        "aliases": [
            "Name: desmethylanthrotainin",
            "MetaCyc: CPD-17873"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -274.7,
        "deltagerr": 6.77,
        "formula": "C19H14NO9",
        "id": "cpd33354",
        "inchikey": "HVDQGXCRCGWKFN-MOPGFXCFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.321,
        "name": "desmethylanthrotainin",
        "notes": [
            "GC"
        ],
        "pka": "1:20:15.70;1:21:9.86;1:22:8.73;1:23:5.19;1:24:7.71;1:28:13.84;1:29:10.48",
        "pkb": "1:21:-6.09;1:22:-6.24;1:23:-6.30;1:24:-5.80;1:27:-1.39;1:28:-3.69;1:29:-4.90",
        "smiles": "NC(=O)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fugu poison",
        "abstract_compound": null,
        "aliases": [
            "Name: fugu poison; maculotoxin; spheroidine; tarichatoxin; tetrodontoxin; tetrodotoxin",
            "MetaCyc: CPD-19561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H19N3O8",
        "id": "cpd33355",
        "inchikey": "HZLBDRFVPYUGBX-XVKCWUQDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 321.286,
        "name": "fugu poison",
        "notes": [
            "GC"
        ],
        "pka": "1:15:15.08;1:16:13.21;1:17:13.75;1:18:12.57;1:19:11.92;1:20:10.31",
        "pkb": "1:12:5.47;1:14:1.05;1:15:-3.15;1:16:-3.59;1:17:-3.50;1:18:-4.26;1:19:-4.09;1:20:-4.84",
        "smiles": "NC1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-4-acetyl-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-4-acetyl-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose; dTDP-4-acetyl-D-ravidosamine",
            "MetaCyc: CPD-18164"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -674.64,
        "deltagerr": 3.19,
        "formula": "C20H32N3O15P2",
        "id": "cpd33356",
        "inchikey": "ADNGTFRCJRMOCO-MDZHJPSKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.431,
        "name": "dTDP-4-acetyl-3-dimethylamino-3,6-dideoxy-alpha-D-galactopyranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:9.97;1:25:14.03;1:26:12.72;1:30:3.18;1:32:1.73",
        "pkb": "1:22:8.13;1:25:-3.24;1:26:-3.80;1:34:-5.13;1:36:-4.24",
        "smiles": "CC(=O)O[C@H]1[C@@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@H](O)[C@H]1[NH+](C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hexadecanesulfonyl fluoride",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadecanesulfonyl fluoride; hexadecane-1-sulfonyl fluoride; hexadecanesulfonyl fluoride",
            "MetaCyc: CPD-20862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H33FO2S",
        "id": "cpd33357",
        "inchikey": "QIVFMUVBIHIZAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.494,
        "name": "1-hexadecanesulfonyl fluoride",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-(-)-2,5-dimethyl-4-methoxy-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-(-)-2,5-dimethyl-4-methoxy-3(2H)-furanone; (2S)-(-)-mesifurane",
            "MetaCyc: CPD-20128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.16,
        "deltagerr": 1.34,
        "formula": "C7H10O3",
        "id": "cpd33358",
        "inchikey": "SIMKGHMLPVDSJE-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.154,
        "name": "(2S)-(-)-2,5-dimethyl-4-methoxy-3(2H)-furanone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.09",
        "pkb": "1:8:-9.32;1:9:-6.24;1:10:-4.66",
        "smiles": "COC1=C(C)O[C@@H](C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-5-methyl-O-methyltyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-5-methyl-O-methyltyrosine; 4O,5-dimethyl,3-hydroxy L-tyrosine",
            "MetaCyc: CPD-18029"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.47,
        "deltagerr": 1.17,
        "formula": "C11H15NO4",
        "id": "cpd33359",
        "inchikey": "WCPBEUSWIVLNSK-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.244,
        "name": "3-hydroxy-5-methyl-O-methyltyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.15;1:15:1.90",
        "pkb": "1:12:9.36;1:13:-5.10;1:16:-4.94",
        "smiles": "COc1c(C)cc(C[C@H]([NH3+])C(=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxy-4-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxy-4-oxobutanoate; L-malic semialdehyde",
            "MetaCyc: CPD-16618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.88,
        "deltagerr": 0.23,
        "formula": "C4H5O4",
        "id": "cpd33360",
        "inchikey": "QWHDXIUUXWGQME-GSVOUGTGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.081,
        "name": "(3R)-3-hydroxy-4-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.65;1:8:3.82",
        "pkb": "1:5:-7.59;1:6:-3.51",
        "smiles": "O=C[C@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-sorbofuranose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-sorbofuranose 1-phosphate; beta-L-sorbofuranose-1-P",
            "MetaCyc: CPD-16159"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.55,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd33361",
        "inchikey": "RHKKZBWRNHGJEZ-FSIIMWSLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "beta-L-sorbofuranose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.82;1:8:14.05;1:9:12.74;1:10:10.29;1:12:1.16;1:13:6.19",
        "pkb": "1:7:-2.98;1:8:-3.69;1:9:-4.03;1:10:-4.88;1:15:-4.42",
        "smiles": "O=P([O-])([O-])OC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1'R)-averantin",
        "abstract_compound": null,
        "aliases": [
            "Name: (1'R)-averantin; 1,3,6,8-tetrahydroxy-[(1R)-2-hydroxyhexyl]-9,10-anthraquinone",
            "MetaCyc: CPD-21294"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -180.67,
        "deltagerr": 3.33,
        "formula": "C20H19O7",
        "id": "cpd33362",
        "inchikey": "WGPOPPKSQRZUTP-GFCCVEGCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.358,
        "name": "(1'R)-averantin",
        "notes": [
            "GC"
        ],
        "pka": "1:21:7.18;1:22:14.41;1:23:8.86;1:24:7.85;1:27:9.57",
        "pkb": "1:21:-6.67;1:22:-3.33;1:23:-5.36;1:24:-5.97;1:25:-7.48;1:26:-8.34;1:27:-4.66",
        "smiles": "CCCCC[C@@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-cis-tetradecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-cis-tetradecadienoyl-CoA",
            "MetaCyc: CPD0-2625"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33363",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3,5-cis-tetradecadienoyl-CoA",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-dehydroguadinomine B",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-dehydroguadinomine B",
            "MetaCyc: CPD-18230"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -175.46,
        "deltagerr": 3.54,
        "formula": "C20H38N8O6",
        "id": "cpd33364",
        "inchikey": "ILDADGPBBGQETJ-OWCYQLMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 486.57,
        "name": "6-dehydroguadinomine B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:12.58;1:27:14.13;1:29:15.25;1:33:3.43",
        "pkb": "1:21:8.61;1:22:5.17;1:23:5.84;1:26:-3.75;1:29:-2.71",
        "smiles": "CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H]([NH3+])CCC[C@@H](O)CC1CN(C(N)=O)C(=N)N1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxyuridine 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxyuridine 5'-phosphate",
            "MetaCyc: CPD-19178"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -338.8,
        "deltagerr": 2.78,
        "formula": "C9H10N2O10P",
        "id": "cpd33365",
        "inchikey": "UDOBICLZEKUKCV-YHSFNTFWSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.167,
        "name": "6-hydroxyuridine 5'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.70;1:13:6.74;1:14:14.07;1:15:12.63;1:17:1.23;1:19:6.05",
        "pkb": "1:12:-6.14;1:13:-6.89;1:14:-3.66;1:15:-3.79;1:21:-4.32",
        "smiles": "O=c1cc([O-])n([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-methylpropanoyl]-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-methylpropanoyl]-L-leucine; dapdiamide C",
            "MetaCyc: CPD-17541"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.06,
        "deltagerr": 1.37,
        "formula": "C13H22N4O5",
        "id": "cpd33366",
        "inchikey": "MJPKMDAPFRGJGV-FBFNWGNUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.341,
        "name": "N-[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-methylpropanoyl]-L-leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.97;1:16:15.33;1:17:13.52;1:22:3.67",
        "pkb": "1:14:7.42;1:18:-0.22;1:19:-3.22",
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tirandamycin C2",
        "abstract_compound": null,
        "aliases": [
            "Name: tirandamycin C2",
            "MetaCyc: CPD-18220"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO6",
        "id": "cpd33367",
        "inchikey": "ADEAEUKXVJOXIM-AOYOPVBSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.474,
        "name": "tirandamycin C2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.59;1:23:11.73;1:24:5.31;1:25:13.71",
        "pkb": "1:24:-6.25;1:25:-3.33;1:27:-1.69;1:28:-4.10;1:29:-4.91",
        "smiles": "CC1=C[C@@H](O)C2OC1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C([O-])=C1\\C(=O)CNC1=O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacos-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacos-4-en-3-one; C34-phenolphthiodiolenone A",
            "MetaCyc: CPD-18656"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 501.79,
        "deltagerr": 2.37,
        "formula": "C34H58O4",
        "id": "cpd33368",
        "inchikey": "OMFBGGYXLXMADG-HGQMJTFUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.83,
        "name": "(4E,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacos-4-en-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:10.31;1:36:15.58;1:37:14.88",
        "pkb": "1:35:-5.44;1:36:-2.72;1:37:-2.72;1:38:-4.58",
        "smiles": "CCC(=O)/C(C)=C/CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R)-4-(2-aminophenyl)-2-amino-3-hydroxy-4-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-4-(2-aminophenyl)-2-amino-3-hydroxy-4-oxobutanoate; (R)-beta-hydroxy-L-kynurenine",
            "MetaCyc: CPD-18532"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.9,
        "deltagerr": 0.84,
        "formula": "C10H12N2O4",
        "id": "cpd33369",
        "inchikey": "MEMLLRTVGBILJW-IONNQARKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.216,
        "name": "(2S,3R)-4-(2-aminophenyl)-2-amino-3-hydroxy-4-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:12.80;1:16:1.08",
        "pkb": "1:11:3.02;1:12:8.42;1:14:-3.89",
        "smiles": "Nc1ccccc1C(=O)[C@H](O)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "betulanonaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: betulanonaprenol; nonaisoprenol; solanesol",
            "MetaCyc: CPD-21339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 912.47,
        "deltagerr": 5.14,
        "formula": "C45H74O",
        "id": "cpd33370",
        "inchikey": "AFPLNGZPBSKHHQ-MEGGAXOGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 631.079,
        "name": "betulanonaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:16.33",
        "pkb": "1:46:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bicornin",
        "abstract_compound": null,
        "aliases": [
            "Name: bicornin",
            "MetaCyc: CPD-17780"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H30O30",
        "id": "cpd33371",
        "inchikey": "DOTJYWQAPHIAIF-TWNAEOARSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1088.763,
        "name": "bicornin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:57:6.91;1:58:8.23;1:59:10.88;1:60:7.87;1:61:7.47;1:62:9.53;1:63:5.80;1:64:8.64",
        "pkb": "1:57:-7.30;1:58:-6.71;1:59:-6.71;1:60:-6.71;1:61:-6.77;1:62:-4.79;1:63:-7.42;1:64:-6.41",
        "smiles": "O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4c(=O)oc5c(O)c(O)cc(c5c4c3[O-])C(=O)O[C@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudin C",
        "abstract_compound": null,
        "aliases": [
            "Name: illudin C",
            "MetaCyc: CPD-20148"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.29,
        "deltagerr": 4.65,
        "formula": "C15H20O2",
        "id": "cpd33372",
        "inchikey": "VHHHVRVVSIKHKN-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.322,
        "name": "illudin C",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.87",
        "pkb": "1:16:-6.29;1:17:-3.29",
        "smiles": "C=C1C(=O)C2=C(CC(C)(C)C2)[C@](C)(O)C12CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(3S)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(3S)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine; diphthine",
            "MetaCyc: CPD-17004"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -66.72,
        "deltagerr": 2.33,
        "formula": "C13H22N4O4",
        "id": "cpd33373",
        "inchikey": "CBQVLMCHMFGPMX-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.341,
        "name": "2-[(3S)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:12.68;1:19:1.49;1:21:3.14",
        "pkb": "1:14:9.25;1:16:5.73",
        "smiles": "C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-dichloro-1H-pyrrole-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-dichloro-1H-pyrrole-2-carboxylate",
            "MetaCyc: CPD-20569"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -49.7,
        "deltagerr": 1.6,
        "formula": "C5H2Cl2NO2",
        "id": "cpd33374",
        "inchikey": "MNMMKOBJLQMWLQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.982,
        "name": "4,5-dichloro-1H-pyrrole-2-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.66;1:10:3.59",
        "pkb": "",
        "smiles": "O=C([O-])c1cc(Cl)c(Cl)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-secoisolariciresinol monoglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-secoisolariciresinol monoglucoside",
            "MetaCyc: CPD-16683"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.14,
        "deltagerr": 2.32,
        "formula": "C26H36O11",
        "id": "cpd33375",
        "inchikey": "DRLPXFRWJUZTMG-NRLWBMKUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.564,
        "name": "(+)-secoisolariciresinol monoglucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:15.59;1:28:14.93;1:29:10.56;1:30:9.96;1:31:13.20;1:32:14.38;1:33:12.22",
        "pkb": "1:27:-2.60;1:28:-2.98;1:29:-5.06;1:30:-5.06;1:31:-3.65;1:32:-3.68;1:33:-3.95;1:36:-4.34",
        "smiles": "COc1cc(C[C@H](CO)[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)Cc2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin A1",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin A1",
            "MetaCyc: CPD-19367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -467.33,
        "deltagerr": 4.85,
        "formula": "C37H60N4O16",
        "id": "cpd33376",
        "inchikey": "YJQCOFNZVFGCAF-HEVRSZQGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 816.898,
        "name": "tunicamycin A1",
        "notes": [
            "GC"
        ],
        "pka": "1:38:11.92;1:39:12.41;1:40:9.70;1:47:13.10;1:48:14.58;1:49:14.02;1:51:13.47;1:52:12.77",
        "pkb": "1:47:-3.60;1:48:-3.63;1:49:-3.52;1:51:-3.67;1:52:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18,19-dihydrostrictosidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 18,19-dihydrostrictosidine",
            "MetaCyc: CPD-19533"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 135.15,
        "deltagerr": 3.04,
        "formula": "C27H37N2O9",
        "id": "cpd33377",
        "inchikey": "HZZMXWZOTXPILK-AWTFMMIESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 533.597,
        "name": "18,19-dihydrostrictosidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:16.40;1:30:15.01;1:31:13.20;1:32:14.41;1:33:12.21",
        "pkb": "1:28:9.34;1:30:-2.98;1:31:-3.65;1:32:-3.68;1:33:-3.95;1:37:-4.16;1:38:-5.04",
        "smiles": "CC[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "saframycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: saframycin A",
            "MetaCyc: CPD-16513"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H30N4O8",
        "id": "cpd33378",
        "inchikey": "JNEGMBHBUAJRSX-SHUHUVMISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.578,
        "name": "saframycin A",
        "notes": [
            "GC"
        ],
        "pka": "1:31:12.17",
        "pkb": "1:32:3.36;1:33:-4.47;1:39:-3.29;1:40:-5.38;1:41:-6.04",
        "smiles": "COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-methylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-methylmyricetin; myricetin 3-methyl ether",
            "MetaCyc: CPD-14930"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -201.91,
        "deltagerr": 2.91,
        "formula": "C16H11O8",
        "id": "cpd33379",
        "inchikey": "XWTLYULBWZQAAZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.266,
        "name": "3-O-methylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:7.75;1:18:8.35;1:19:11.07;1:20:6.37;1:21:13.78",
        "pkb": "1:17:-7.70;1:18:-6.40;1:19:-6.03;1:20:-6.03;1:21:-7.05;1:22:-9.87;1:23:-4.88;1:24:-6.67",
        "smiles": "COc1c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-Araf",
        "abstract_compound": null,
        "aliases": [
            "Name: D-Araf; x-dara-PEN-1:4",
            "MetaCyc: X-DARA-PEN-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33380",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "D-Araf",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-14-methyl-2-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-14-methyl-2-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione; rhamnosyl tetracyclic spinosyn pseudoaglycone",
            "MetaCyc: CPD-14631"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H44O9",
        "id": "cpd33381",
        "inchikey": "IDLAOOFFVYMLHU-NTRHVAJKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 548.672,
        "name": "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-14-methyl-2-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:15.07;1:34:13.26;1:35:14.48;1:36:12.22",
        "pkb": "1:31:-2.90;1:33:-5.45;1:34:-3.61;1:35:-3.68;1:36:-3.95;1:37:-4.80;1:39:-4.04",
        "smiles": "CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C[C@@H]34)[C@@H]2CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tirandamycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: tirandamycin E",
            "MetaCyc: CPD-18215"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO7",
        "id": "cpd33382",
        "inchikey": "PPAGWZPNZAEPAJ-HUKGLPIOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 419.474,
        "name": "tirandamycin E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:14.53;1:23:11.71;1:24:5.29;1:26:13.10",
        "pkb": "1:24:-6.26;1:26:-3.63;1:27:-1.69;1:28:-4.45;1:29:-5.09;1:30:-3.88",
        "smiles": "CC(/C=C/C([O-])=C1\\C(=O)CNC1=O)=C\\[C@@H](C)[C@H]1OC2(C)OC([C@@H](O)C3O[C@@]32C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-hydroxyecdysonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-hydroxyecdysonate; 20-hydroxyecdysonic acid",
            "MetaCyc: CPD-15602"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -303.5,
        "deltagerr": 9.48,
        "formula": "C27H41O9",
        "id": "cpd33383",
        "inchikey": "CBVIQTRBPLDFEH-CPDIQSOBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.615,
        "name": "20-hydroxyecdysonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:18.25;1:29:14.95;1:30:15.52;1:31:14.39;1:32:3.85;1:34:13.21;1:35:14.01;1:36:13.65",
        "pkb": "1:29:-3.16;1:30:-3.15;1:31:-3.24;1:34:-3.85;1:35:-3.31;1:36:-3.33",
        "smiles": "CC(O)(CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',4'-dihydroxyechinenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',4'-dihydroxyechinenone",
            "MetaCyc: CPD-20425"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.68,
        "deltagerr": 6.13,
        "formula": "C40H54O3",
        "id": "cpd33384",
        "inchikey": "ITSJHBXHRYIFLX-DKLMTRRASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.865,
        "name": "4',4'-dihydroxyechinenone",
        "notes": [
            "GC"
        ],
        "pka": "1:42:11.41;1:43:13.33",
        "pkb": "1:41:-4.75;1:42:-4.24;1:43:-4.24",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)(O)CCC2(C)C)C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coronalon",
        "abstract_compound": null,
        "aliases": [
            "Name: coronalon",
            "MetaCyc: CPD-18752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.5,
        "deltagerr": 2.55,
        "formula": "C19H25NO4",
        "id": "cpd33385",
        "inchikey": "GECUYSIOMPPGPL-GTNSWQLSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.411,
        "name": "coronalon",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.49;1:20:14.53",
        "pkb": "1:21:-7.85;1:22:-0.96;1:23:-7.25",
        "smiles": "CCc1cc2c(c(C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)c1)CCC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aurodrosopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: aurodrosopterin",
            "MetaCyc: CPD-16457"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 78.6,
        "deltagerr": 5.87,
        "formula": "C15H14N9O3",
        "id": "cpd33386",
        "inchikey": "TWJXLQJAXSHJQU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.342,
        "name": "aurodrosopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.47;1:18:19.76;1:20:10.15;1:21:13.30;1:27:5.73",
        "pkb": "1:16:-9.25;1:18:-9.69;1:19:-5.87;1:22:0.65;1:23:-2.06;1:27:-6.86",
        "smiles": "CC1=C2N=c3c(=O)nc(N)[nH]c3=NCC2C2CNc3[nH]c([O-])nc(=O)c3N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(carboxycarbonyl)benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(carboxycarbonyl)benzoate; 2-(carboxycarbonyl)benzoic acid; 2-oxalobenzoate; phthalonate; phthalonic acid",
            "MetaCyc: CPD-20935"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -120.16,
        "deltagerr": 0.74,
        "formula": "C9H4O5",
        "id": "cpd33387",
        "inchikey": "LFLOMAIEONDOLV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.128,
        "name": "2-(carboxycarbonyl)benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.11;1:13:2.11",
        "pkb": "1:10:-9.65",
        "smiles": "O=C([O-])C(=O)c1ccccc1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C105 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C105 dolichol; dolichol-21",
            "MetaCyc: CPD-17835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2166.47,
        "deltagerr": 11.88,
        "formula": "C105H172O",
        "id": "cpd33388",
        "inchikey": "DDXDDOIRCRPFSR-INRZVYOCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1450.513,
        "name": "C105 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:106:17.11",
        "pkb": "1:106:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15 epi-lipoxin B4",
        "abstract_compound": null,
        "aliases": [
            "Name: 15 epi-lipoxin B4; 5S,14R,15R-trihydroxy-6E,8Z,10E,12E-eicosatetraenoate; epi-Lipoxin B4",
            "MetaCyc: CPD66-54"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 205.78,
        "deltagerr": 1.62,
        "formula": "C20H31O5",
        "id": "cpd33389",
        "inchikey": "UXVRTOKOJOMENI-SKYGSKSRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.462,
        "name": "15 epi-lipoxin B4",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:17.87;1:22:15.16;1:23:13.66;1:24:4.65",
        "pkb": "1:21:-1.55;1:22:-3.17;1:23:-3.31",
        "smiles": "CCCCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\\C=C\\[C@@H](O)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ethylhexyl sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ethylhexyl sulfate",
            "MetaCyc: CPD-19092"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -150.12,
        "deltagerr": 0.87,
        "formula": "C8H17O4S",
        "id": "cpd33390",
        "inchikey": "MHGOKSLTIUHUBF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.28,
        "name": "2-ethylhexyl sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:-1.23",
        "pkb": "",
        "smiles": "CCCCC(CC)COS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6,10,14-tetramethylpentadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,10,14-tetramethylpentadecanoyl-CoA; 2,6,10,14-tetramethylpentadecanoyl-coenzyme A; pristanoyl-CoA; pristanoyl-coenzyme A",
            "MetaCyc: CPD-14675"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -80.42,
        "deltagerr": 2.7,
        "formula": "C40H68N7O17P3S",
        "id": "cpd33391",
        "inchikey": "XYJPSQPVCBNZHT-TUKYSRJDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1043.995,
        "name": "2,6,10,14-tetramethylpentadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:44:4.89;1:45:-7.46;1:46:-1.06;1:49:-3.87",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-neopentyl-bacteriochlorophyll c",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-neopentyl-bacteriochlorophyll c",
            "MetaCyc: CPD-18869"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H67MgN4O4",
        "id": "cpd33392",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 848.442,
        "name": "12-ethyl-8-neopentyl-bacteriochlorophyll c",
        "notes": [
            "GC"
        ],
        "pka": "1:25:16.40;1:58:14.84",
        "pkb": "1:58:-2.86;1:59:-7.75;1:60:-6.95",
        "smiles": "CCc1c2c3n4c1C=c1c(CC(C)(C)C)c(C)c5[nH]1~[Mg]41n4c(c(C(C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-methoxycamptothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-methoxycamptothecin",
            "MetaCyc: CPD-21274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.82,
        "deltagerr": 5.07,
        "formula": "C21H18N2O5",
        "id": "cpd33393",
        "inchikey": "XVMZDZFTCKLZTF-NRFANRHFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.384,
        "name": "9-methoxycamptothecin",
        "notes": [
            "GC"
        ],
        "pka": "1:9:12.90;1:26:11.68",
        "pkb": "1:22:3.68;1:24:-5.06;1:25:-7.76;1:26:-4.24;1:27:-6.49",
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylquinolin-2(1H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylquinolin-2(1H)-one",
            "MetaCyc: CPD-15136"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.18,
        "deltagerr": 1.18,
        "formula": "C10H9NO",
        "id": "cpd33394",
        "inchikey": "APLVPBUBDFWWAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.187,
        "name": "4-methylquinolin-2(1H)-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:13.85",
        "pkb": "1:12:-1.93",
        "smiles": "Cc1cc(=O)[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-(5Z)-dodecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-(5Z)-dodecenoyl-CoA; 3-oxo-12:1-delta5-CoA; 3-oxo-5-cis-dodecenoyl-CoA",
            "MetaCyc: CPD-19153"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -280.81,
        "deltagerr": 2.35,
        "formula": "C33H50N7O18P3S",
        "id": "cpd33395",
        "inchikey": "VKLHSLOWDWGVGP-CGGPSVLLSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 957.775,
        "name": "3-oxo-(5Z)-dodecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.97;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06",
        "smiles": "CCCCCC/C=C\\CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimeric rubrofusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: dimeric rubrofusarin",
            "MetaCyc: CPD-18246"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -215.28,
        "deltagerr": 5.79,
        "formula": "C30H21O10",
        "id": "cpd33396",
        "inchikey": "COGSZHAZKOLWNL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.498,
        "name": "dimeric rubrofusarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:7.05;1:34:6.46;1:35:8.15;1:36:12.60",
        "pkb": "1:33:-6.84;1:34:-6.84;1:35:-6.42;1:36:-6.42;1:37:-4.44;1:38:-5.31;1:39:-4.91;1:40:-5.77",
        "smiles": "COc1cc2cc3oc(C)cc(=O)c3c([O-])c2c(O)c1-c1c(OC)cc2cc3oc(C)cc(=O)c3c(O)c2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylgentisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylgentisate",
            "MetaCyc: CPD-18272"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.0,
        "deltagerr": 1.09,
        "formula": "C8H7O4",
        "id": "cpd33397",
        "inchikey": "FZLOTQMQISYYEK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.141,
        "name": "4-methylgentisate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.36;1:10:15.58;1:12:2.76",
        "pkb": "1:9:-5.92;1:10:-6.22",
        "smiles": "Cc1cc(O)c(C(=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arabidopaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: arabidopaldehyde",
            "MetaCyc: CPD-18128"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.87,
        "deltagerr": 1.73,
        "formula": "C9H5O5",
        "id": "cpd33398",
        "inchikey": "IQBFGXJTTIFUFR-OWOJBTEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.135,
        "name": "arabidopaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:3.05",
        "pkb": "1:10:-4.91;1:11:-8.05",
        "smiles": "O=C/C=C/c1cc(C(=O)[O-])oc(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trans-lesqueroloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: trans-lesqueroloyl-CoA",
            "MetaCyc: CPD-15370"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -101.71,
        "deltagerr": 2.82,
        "formula": "C41H66N7O18P3S",
        "id": "cpd33399",
        "inchikey": "FGRJEQCMQCQUQF-FSCWMUMRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1069.99,
        "name": "trans-lesqueroloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CCCCCC[C@@H](O)C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pulcherrimin",
        "abstract_compound": null,
        "aliases": [
            "Name: pulcherrimin",
            "MetaCyc: CPD-15212"
        ],
        "charge": 4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18Fe2N2O4",
        "id": "cpd33400",
        "inchikey": "GIVHMUKYPCPNLK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.979,
        "name": "pulcherrimin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:-6.34;1:16:-7.89;1:17:-6.93;1:18:-8.52",
        "smiles": "CC(C)Cc1c2[n+](c(CC(C)C)c3[n+]1O[Fe+]O3)O[Fe+]O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-lyso-docosanoyl-PA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-lyso-docosanoyl-PA; 1-lyso-docosanoyl-phosphatidic acid; 2-docosanoyl-LPA; 2-docosanoyl-glycerol 3-phosphate; 2-docosanoyl-lysophosphatidate; 2-docosanoyl-lysophosphatidic acid",
            "MetaCyc: CPD-14778"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 159.25,
        "deltagerr": 1.94,
        "formula": "C25H49O7P",
        "id": "cpd33401",
        "inchikey": "HOXQBWKHENFRRC-XMMPIXPASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 492.632,
        "name": "1-lyso-docosanoyl-PA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:14.58;1:28:1.32;1:30:6.35",
        "pkb": "1:26:-2.98;1:27:-7.05",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-(4\"-O-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-(4\"-O-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14992"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -358.01,
        "deltagerr": 4.05,
        "formula": "C30H25O14",
        "id": "cpd33402",
        "inchikey": "FUBNYKGNARGHTG-SATUJLNPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.527,
        "name": "quercetin 3-O-(4\"-O-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:14.67;1:32:9.47;1:33:6.37;1:34:8.60;1:35:11.86;1:36:7.86;1:39:13.81;1:40:12.47",
        "pkb": "1:31:-2.98;1:32:-5.95;1:33:-7.70;1:34:-6.74;1:35:-6.32;1:36:-6.40;1:39:-3.69;1:40:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](CO)O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassinin",
        "abstract_compound": null,
        "aliases": [
            "Name: brassinin",
            "MetaCyc: CPD-19510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H12N2S2",
        "id": "cpd33403",
        "inchikey": "QYKQWFZDEDFELK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.349,
        "name": "brassinin",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.01;1:13:7.48",
        "pkb": "",
        "smiles": "CSC(=S)NCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "26-degluco-protogracillin",
        "abstract_compound": null,
        "aliases": [
            "Name: 26-degluco-protogracillin",
            "MetaCyc: CPD-15471"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -535.48,
        "deltagerr": 9.29,
        "formula": "C45H74O18",
        "id": "cpd33404",
        "inchikey": "BDBXJBSIFKKSTI-YQYJIEHNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 903.069,
        "name": "26-degluco-protogracillin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:49:13.64;1:50:13.22;1:51:12.85;1:52:14.48;1:53:15.05;1:54:12.05;1:55:12.45;1:56:11.56",
        "pkb": "1:49:-3.61;1:50:-3.65;1:51:-3.66;1:52:-3.68;1:53:-3.68;1:54:-3.95;1:55:-3.95;1:56:-4.18",
        "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@](O)(CC[C@@H](C)CO)[C@@H](C)C6[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-dimethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-dimethylmyricetin; myricetin 3,3'-dimethyl ether",
            "MetaCyc: CPD-14939"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.26,
        "deltagerr": 2.98,
        "formula": "C17H13O8",
        "id": "cpd33405",
        "inchikey": "ZMQFEBINFTWTLH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.285,
        "name": "3,3'-dimethylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.38;1:19:7.93;1:20:8.98;1:21:12.31",
        "pkb": "1:18:-7.70;1:19:-6.40;1:20:-6.08;1:21:-5.86;1:22:-9.88;1:23:-4.59;1:24:-5.19;1:25:-6.68",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2OC)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-dihydroxyadonixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-dihydroxyadonixanthin; 2,3,2',3'-tetrahydroxy-beta,beta-caroten-4-one",
            "MetaCyc: CPD-17663"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 553.56,
        "deltagerr": 5.02,
        "formula": "C40H54O5",
        "id": "cpd33406",
        "inchikey": "XJWXMPXLYUAWJI-YMLYSDQZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.864,
        "name": "2,2'-dihydroxyadonixanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:15.16;1:43:12.34;1:44:13.52;1:45:14.35",
        "pkb": "1:41:-3.19;1:42:-5.76;1:43:-3.94;1:44:-3.37;1:45:-3.45",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "30-oxoobtusifoliol",
        "abstract_compound": null,
        "aliases": [
            "Name: 30-oxoobtusifoliol",
            "MetaCyc: CPD-21439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.46,
        "deltagerr": 9.57,
        "formula": "C30H48O2",
        "id": "cpd33407",
        "inchikey": "JWTDVNSFHBUKTK-OKTBDYBISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.708,
        "name": "30-oxoobtusifoliol",
        "notes": [
            "GC"
        ],
        "pka": "1:32:18.96",
        "pkb": "1:31:-7.21;1:32:-1.07",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-2-amino-3-hydroxy-3-(4-hydroxyphenyl)prop-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-amino-3-hydroxy-3-(4-hydroxyphenyl)prop-2-enoate",
            "MetaCyc: CPD-15493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.57,
        "deltagerr": 0.71,
        "formula": "C9H9NO4",
        "id": "cpd33408",
        "inchikey": "WTSMCLMMBYRXFJ-FPLPWBNLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.166,
        "name": "(2Z)-2-amino-3-hydroxy-3-(4-hydroxyphenyl)prop-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.19;1:12:11.53;1:14:2.93",
        "pkb": "1:10:6.44;1:11:-6.00;1:12:-5.40",
        "smiles": "[NH3+]/C(C(=O)[O-])=C(\\O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eugenol 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: eugenol 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside; eugenyl-6-O-beta-D-xylopyranosyl-1,2-beta-D-diglucopyranoside; eugenyl-GXG",
            "MetaCyc: CPD-19194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.09,
        "deltagerr": 2.17,
        "formula": "C27H40O16",
        "id": "cpd33409",
        "inchikey": "XYGWCKIPKQTOCL-UYLZDWGHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.603,
        "name": "eugenol 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:15.13;1:30:14.10;1:31:13.15;1:32:13.56;1:33:14.62;1:34:12.74;1:35:11.86;1:36:12.33",
        "pkb": "1:29:-3.53;1:30:-3.67;1:31:-3.65;1:32:-3.65;1:33:-3.68;1:34:-3.69;1:35:-3.95;1:36:-3.95",
        "smiles": "C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassicicene F",
        "abstract_compound": null,
        "aliases": [
            "Name: brassicicene F",
            "MetaCyc: CPD-16835"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.58,
        "deltagerr": 2.84,
        "formula": "C21H32O5",
        "id": "cpd33410",
        "inchikey": "XADRPXRDEQKIKB-IBNJCLMCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.481,
        "name": "brassicicene F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.78;1:24:12.79;1:25:13.55",
        "pkb": "1:22:-0.71;1:23:-6.45;1:24:-3.72;1:25:-3.48;1:26:-4.12",
        "smiles": "COCC1(O)CC[C@@H]2/C1=C\\[C@@H]1C(=C(C(C)C)C(=O)[C@]1(C)O)CC(O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S,9R,11R)-29-(4-hydroxyphenyl)-4-methylnonacosane-3,9,11-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,9R,11R)-29-(4-hydroxyphenyl)-4-methylnonacosane-3,9,11-triol; C36-phenolphthiotriol A",
            "MetaCyc: CPD-18695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 556.91,
        "deltagerr": 2.5,
        "formula": "C36H66O4",
        "id": "cpd33411",
        "inchikey": "IABNHFIYGZWRGD-KHCOHBKDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.915,
        "name": "(3R,4S,9R,11R)-29-(4-hydroxyphenyl)-4-methylnonacosane-3,9,11-triol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:10.31;1:38:15.58;1:39:14.88;1:40:18.83",
        "pkb": "1:37:-5.44;1:38:-2.72;1:39:-2.72;1:40:-1.12",
        "smiles": "CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R)-4-(hydroxymethyl)-3-octanoyloxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-4-(hydroxymethyl)-3-octanoyloxolan-2-one; 6-dehydro-SCB2",
            "MetaCyc: CPD-19947"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.35,
        "deltagerr": 1.14,
        "formula": "C13H22O4",
        "id": "cpd33412",
        "inchikey": "BYRHRUZDKYBMPR-RWANSRKNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.314,
        "name": "(4R)-4-(hydroxymethyl)-3-octanoyloxolan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.26;1:14:15.70",
        "pkb": "1:14:-2.65;1:15:-7.96;1:16:-7.03",
        "smiles": "CCCCCCCC(=O)C1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusarinolate",
        "abstract_compound": null,
        "aliases": [
            "Name: fusarinolate; fusarinolic acid",
            "MetaCyc: CPD-18032"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 40.25,
        "deltagerr": 0.79,
        "formula": "C10H12NO3",
        "id": "cpd33413",
        "inchikey": "GYQWAMYDGNUNNL-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.21,
        "name": "fusarinolate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.65;1:13:1.14",
        "pkb": "1:11:5.76;1:12:-2.51",
        "smiles": "C[C@H](O)CCc1ccc(C(=O)[O-])nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tirandamycin F",
        "abstract_compound": null,
        "aliases": [
            "Name: tirandamycin F",
            "MetaCyc: CPD-18219"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO6",
        "id": "cpd33414",
        "inchikey": "ADEAEUKXVJOXIM-FFIMWSCDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.474,
        "name": "tirandamycin F",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.59;1:23:11.73;1:24:5.31;1:25:13.71",
        "pkb": "1:24:-6.25;1:25:-3.33;1:27:-1.69;1:28:-4.10;1:29:-4.91",
        "smiles": "CC1=C[C@H](O)C2OC1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C([O-])=C1\\C(=O)CNC1=O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dehydrocoelenterazine",
        "abstract_compound": null,
        "aliases": [
            "Name: dehydrocoelenterazine",
            "MetaCyc: CPD-20266"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.52,
        "deltagerr": 3.78,
        "formula": "C26H21N3O3",
        "id": "cpd33415",
        "inchikey": "QJKOTZANRVBFTI-HAHDFKILSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.47,
        "name": "dehydrocoelenterazine",
        "notes": [
            "GC"
        ],
        "pka": "1:27:19.68;1:30:9.04;1:31:9.69",
        "pkb": "1:27:-6.18;1:28:-2.40;1:30:-5.97;1:31:-5.97",
        "smiles": "O=C1/C(=C/c2ccc(O)cc2)N=C2C(Cc3ccccc3)NC(c3ccc(O)cc3)=CN12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-O-geranyl-2-O,3-dimethylflaviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-geranyl-2-O,3-dimethylflaviolin; 7-geranyloxy-5-hydroxy-2-methoxy-3-methylnaphthalene-1,4-dione; 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-5-hydroxy-2-methoxy-3-methylnaphthalene-1,4-dione",
            "MetaCyc: CPD-16662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 142.85,
        "deltagerr": 3.08,
        "formula": "C22H26O5",
        "id": "cpd33416",
        "inchikey": "JSICQLYEVMVRNL-NTEUORMPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.444,
        "name": "7-O-geranyl-2-O,3-dimethylflaviolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:8.07",
        "pkb": "1:23:-5.41;1:24:-8.15;1:26:-5.24;1:27:-4.62",
        "smiles": "COC1=C(C)C(=O)c2c(O)cc(OC/C=C(\\C)CCC=C(C)C)cc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenyloxirane-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenyloxirane-2-carboxylate; alpha-phenylglycidate",
            "MetaCyc: CPD-19557"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -3.07,
        "deltagerr": 1.04,
        "formula": "C9H7O3",
        "id": "cpd33417",
        "inchikey": "KJOJTPANXQIYQH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.152,
        "name": "2-phenyloxirane-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:3.56",
        "pkb": "1:12:-4.31",
        "smiles": "O=C([O-])C1(c2ccccc2)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "keto-L-tagatose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-L-tagatose 6-phosphate",
            "MetaCyc: CPD-15828"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.86,
        "deltagerr": 0.29,
        "formula": "C6H11O9P",
        "id": "cpd33418",
        "inchikey": "GSXOAOHZAIYLCY-HCWXCVPCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "keto-L-tagatose 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.96;1:9:13.28;1:10:12.16;1:11:14.87;1:12:1.49;1:14:6.52",
        "pkb": "1:7:-3.33;1:9:-3.54;1:10:-3.99;1:11:-3.68",
        "smiles": "O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside Rh1",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Rh1",
            "MetaCyc: CPD-15446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -273.08,
        "deltagerr": 9.86,
        "formula": "C36H62O9",
        "id": "cpd33419",
        "inchikey": "RAQNTCRNSXYLAH-PQYWRUIPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 638.88,
        "name": "ginsenoside Rh1",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.21;1:38:15.48;1:39:14.77;1:40:14.08;1:41:14.47;1:42:13.17;1:43:15.07",
        "pkb": "1:37:-2.98;1:38:-2.84;1:39:-2.93;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-2.90;1:44:-4.36",
        "smiles": "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptamolybdate",
        "abstract_compound": null,
        "aliases": [
            "Name: heptamolybdate",
            "MetaCyc: CPD0-2517"
        ],
        "charge": 12,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Mo7O24",
        "id": "cpd33420",
        "inchikey": "MEFYNDUERFREHP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1055.566,
        "name": "heptamolybdate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "[Mo]12345[O]6[Mo+2]78(=O)(=O)O[Mo+2]96(=O)(=O)O[Mo+2]6(=O)(=O)(O[Mo+2]%10(=O)(=O)(O[Mo+2]%11(=O)(=O)(O[Mo+2](=O)(=O)(O7)([O]28%11)O3)[O]1%10)[O]496)O5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-aminobenzoyl)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-aminobenzoyl)acetate",
            "MetaCyc: CPD-19114"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 3.29,
        "deltagerr": 0.73,
        "formula": "C9H8NO3",
        "id": "cpd33421",
        "inchikey": "POAXUNDIOGWQOC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.167,
        "name": "(2-aminobenzoyl)acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.42;1:13:4.07",
        "pkb": "1:10:2.29;1:11:-9.64",
        "smiles": "Nc1ccccc1C(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(2'-methylsulfanyl)ethyl]maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(2'-methylsulfanyl)ethyl]maleate; 2-[(2'-methylthio)ethyl]maleate",
            "MetaCyc: CPD-19476"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -54.15,
        "deltagerr": 1.1,
        "formula": "C7H8O4S",
        "id": "cpd33422",
        "inchikey": "FCGNCJNTFRMBQY-PLNGDYQASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.198,
        "name": "2-[(2'-methylsulfanyl)ethyl]maleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.79;1:10:2.55",
        "pkb": "",
        "smiles": "CSCC/C(=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetyl-methanofuran c",
        "abstract_compound": null,
        "aliases": [
            "Name: acetyl-methanofuran c",
            "MetaCyc: CPD-17238"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -534.04,
        "deltagerr": 3.35,
        "formula": "C36H41N4O17",
        "id": "cpd33423",
        "inchikey": "XJOKLEPARBSMPC-FPVXPQNKSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 801.736,
        "name": "acetyl-methanofuran c",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:39:13.68;1:40:12.62;1:42:14.25;1:46:4.31;1:49:3.85;1:51:5.37;1:53:3.45;1:55:2.96",
        "pkb": "1:42:-3.61",
        "smiles": "CC(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C(O)CC(C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glu-Thr",
        "abstract_compound": null,
        "aliases": [
            "Name: Glu-Thr; L-glutamyl-L-threonine",
            "MetaCyc: CPD-20354"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.52,
        "deltagerr": 0.66,
        "formula": "C9H15N2O6",
        "id": "cpd33424",
        "inchikey": "JSIQVRIXMINMTA-ZDLURKLDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.227,
        "name": "Glu-Thr",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.60;1:12:14.91;1:13:4.03;1:16:3.20",
        "pkb": "1:10:8.45;1:12:-2.95;1:15:-4.14",
        "smiles": "C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside Rg2",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside Rg2",
            "MetaCyc: CPD-15444"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -395.33,
        "deltagerr": 10.3,
        "formula": "C42H72O13",
        "id": "cpd33425",
        "inchikey": "AGBCLJAHARWNLA-RPNKVCLTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.023,
        "name": "ginsenoside Rg2",
        "notes": [
            "GC"
        ],
        "pka": "1:43:14.64;1:45:15.36;1:46:13.28;1:47:13.90;1:48:14.31;1:49:12.71;1:50:12.10;1:51:14.95",
        "pkb": "1:43:-2.98;1:45:-2.93;1:46:-3.61;1:47:-3.65;1:48:-3.68;1:49:-3.69;1:50:-3.95;1:51:-2.90",
        "smiles": "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S,4S,7R)-3-(acetyloxy)-4,6-dimethyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S,7R)-3-(acetyloxy)-4,6-dimethyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium",
            "MetaCyc: CPD-14469"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H31N2O2",
        "id": "cpd33426",
        "inchikey": "OSICWVVWEXKSBD-LFAYTRTRSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.51,
        "name": "(2R,3S,4S,7R)-3-(acetyloxy)-4,6-dimethyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:16.45",
        "pkb": "1:25:8.39;1:26:-7.10",
        "smiles": "C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@@H](C)C[NH+]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-epoxytrichothec-9-en-4-ol acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13-epoxytrichothec-9-en-4-ol acetate; trichodermin",
            "MetaCyc: CPD-18439"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O4",
        "id": "cpd33427",
        "inchikey": "HNEGCRMUYSKRRR-JYOWGIDJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.374,
        "name": "12,13-epoxytrichothec-9-en-4-ol acetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-7.01;1:19:-4.57;1:21:-3.92",
        "smiles": "CC(=O)O[C@@H]1CC2OC3C=C(C)CC[C@]3(C)[C@]1(C)C21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sulfanylpentan-1-ol-[CysGly] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfanylpentan-1-ol-[CysGly] conjugate; S-(5-hydroxypentan-3-yl)-L-cysteinylglycine",
            "MetaCyc: CPD-21133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.67,
        "deltagerr": 1.15,
        "formula": "C10H20N2O4S",
        "id": "cpd33428",
        "inchikey": "QZFZJULECZGUMW-MQWKRIRWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 264.339,
        "name": "3-sulfanylpentan-1-ol-[CysGly] conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.39;1:13:15.95;1:15:3.54",
        "pkb": "1:11:8.06;1:13:-2.39;1:16:-4.93",
        "smiles": "CCC(CCO)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7(8)-dihydroisojusticidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: 7(8)-dihydroisojusticidin B",
            "MetaCyc: CPD-20991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.97,
        "deltagerr": 3.84,
        "formula": "C21H18O6",
        "id": "cpd33429",
        "inchikey": "CZEUIACCFFFCLU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.37,
        "name": "7(8)-dihydroisojusticidin B",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:22:-7.00;1:23:-4.37;1:24:-4.85;1:26:-5.78;1:27:-5.28",
        "smiles": "COc1ccc2c(c1OC)C(c1ccc3c(c1)OCO3)=C1C(=O)OCC1C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dibromo-2-(2,4-dibromophenoxy)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dibromo-2-(2,4-dibromophenoxy)phenol; 6OH-BDE47",
            "MetaCyc: CPD-20560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.6,
        "deltagerr": 5.56,
        "formula": "C12H6Br4O2",
        "id": "cpd33430",
        "inchikey": "SNCQITRZEBFIRW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.786,
        "name": "3,5-dibromo-2-(2,4-dibromophenoxy)phenol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:7.16",
        "pkb": "1:17:-7.00;1:18:-3.79",
        "smiles": "Oc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "epoxyfarnesyl-5,7-dihydroxy-4,6-dimethylphthalide",
        "abstract_compound": null,
        "aliases": [
            "Name: epoxyfarnesyl-5,7-dihydroxy-4,6-dimethylphthalide",
            "MetaCyc: CPD-17325"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.66,
        "deltagerr": 3.35,
        "formula": "C25H33O5",
        "id": "cpd33431",
        "inchikey": "LMEWWPPVVWLMGE-AWVRYUGRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.541,
        "name": "epoxyfarnesyl-5,7-dihydroxy-4,6-dimethylphthalide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:13.01;1:26:3.86",
        "pkb": "1:26:-7.67;1:27:-6.71;1:28:-9.37;1:30:-4.22",
        "smiles": "CC1=C([O-])C2=C(COC2=O)[C@@](C)(C/C=C(\\C)CC/C=C(\\C)CC[C@@H]2OC2(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lycotetraose",
        "abstract_compound": null,
        "aliases": [
            "Name: lycotetraose",
            "MetaCyc: CPD-18735"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -269.17,
        "deltagerr": 1.25,
        "formula": "C23H40O20",
        "id": "cpd33432",
        "inchikey": "DPSWBCAAYVEQQC-PVWXGCHLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 636.557,
        "name": "lycotetraose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:14.57;1:30:12.81;1:31:13.67;1:32:13.21;1:33:14.08;1:34:12.40;1:35:11.96;1:36:11.22",
        "pkb": "1:28:-3.67;1:30:-3.66;1:31:-3.68;1:32:-3.69;1:33:-3.94;1:34:-3.95;1:35:-3.95;1:36:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Ala; L-isoleucyl-L-alanine",
            "MetaCyc: CPD-20374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.61,
        "deltagerr": 0.77,
        "formula": "C9H18N2O3",
        "id": "cpd33433",
        "inchikey": "RCFDOSNHHZGBOY-ACZMJKKPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.253,
        "name": "Ile-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.04;1:13:3.96",
        "pkb": "1:10:8.51;1:12:-3.84",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycolaldehyde phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: glycolaldehyde phosphate",
            "MetaCyc: CPD-19745"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -243.61,
        "deltagerr": 0.26,
        "formula": "C2H3O5P",
        "id": "cpd33434",
        "inchikey": "LSAQVYAXNBXMMR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.016,
        "name": "glycolaldehyde phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:14.58;1:4:1.01;1:6:6.04",
        "pkb": "1:3:-7.54",
        "smiles": "O=CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "trichotriol",
        "abstract_compound": null,
        "aliases": [
            "Name: trichotriol",
            "MetaCyc: CPD-18385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.11,
        "deltagerr": 4.04,
        "formula": "C15H26O5",
        "id": "cpd33435",
        "inchikey": "RVVHFCQZGLCNHT-WPGIIJABSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.367,
        "name": "trichotriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.89;1:17:14.34;1:18:12.93;1:19:15.41",
        "pkb": "1:16:-3.20;1:17:-2.97;1:18:-3.68;1:19:-2.81;1:20:-4.23",
        "smiles": "CC1(O)CC[C@](C)([C@@]2(C)CC(O)C(O)C23CO3)C(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide; Se-Mo-molybdopterin cytosine dinucleotide",
            "MetaCyc: CPD-17760"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23MoN8O15P2S2Se",
        "id": "cpd33436",
        "inchikey": "CIJIHYNJYLWWEL-MQPNXHJTSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 903.395,
        "name": "Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:26:7.60;1:28:14.03;1:29:12.56;1:33:1.82;1:35:3.20;1:47:8.22",
        "pkb": "1:22:4.34;1:25:-0.03;1:28:-3.66;1:29:-3.79",
        "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]4Nc5nc(N)[nH]c(=O)c5N[C@H]4C4=C3S[Mo](=O)(O)([Se-])S4)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "jasmololone",
        "abstract_compound": null,
        "aliases": [
            "Name: jasmololone",
            "MetaCyc: CPD-14451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 106.6,
        "deltagerr": 1.44,
        "formula": "C11H16O2",
        "id": "cpd33437",
        "inchikey": "SVRKACAGHUZSGU-SNAWJCMRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.246,
        "name": "jasmololone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.37",
        "pkb": "1:12:-3.07;1:13:-5.88",
        "smiles": "CC/C=C/CC1=C(C)C(O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-epi-orobanchol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-epi-orobanchol",
            "MetaCyc: CPD-20504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.7,
        "deltagerr": 3.79,
        "formula": "C19H22O6",
        "id": "cpd33438",
        "inchikey": "CDBBMEYPRMUMTR-XCPYXGTHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.379,
        "name": "2'-epi-orobanchol",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.00;1:13:18.75;1:20:14.18",
        "pkb": "1:20:-3.17;1:21:-6.85;1:22:-7.52;1:23:-4.94",
        "smiles": "CC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCCC4(C)C)[C@@H](O)[C@H]23)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate; ergosteryl oleate",
            "MetaCyc: CPD-16017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.13,
        "deltagerr": 7.03,
        "formula": "C46H76O2",
        "id": "cpd33439",
        "inchikey": "VVZNLLXLOKRQPH-NZIRWOIASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 661.105,
        "name": "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:47:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-hydroxy-3-methylbut-2-enyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-hydroxy-3-methylbut-2-enyl phosphate; HMBP",
            "MetaCyc: CPD-21403"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -267.41,
        "deltagerr": 0.55,
        "formula": "C5H9O5P",
        "id": "cpd33440",
        "inchikey": "BGLDNQQSMLYFSG-GORDUTHDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(E)-4-hydroxy-3-methylbut-2-enyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.16;1:8:1.76;1:9:6.79",
        "pkb": "1:6:-2.73",
        "smiles": "C/C(=C\\COP(=O)([O-])[O-])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N',N'',N''',N''''-pentaacetyl chitopentaose",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N',N'',N''',N''''-pentaacetyl chitopentaose; chitopentaose; penta-N-acetyl chitopentaose",
            "MetaCyc: CPD-19299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.31,
        "deltagerr": 3.19,
        "formula": "C40H67N5O26",
        "id": "cpd33441",
        "inchikey": "BZBKTWJIYTYFBH-WVJDGYTOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1033.987,
        "name": "N,N',N'',N''',N''''-pentaacetyl chitopentaose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.58;1:42:13.74;1:43:12.29;1:44:12.03;1:45:11.73;1:56:12.94;1:61:13.30;1:62:11.29",
        "pkb": "1:56:-3.63;1:61:-3.52;1:62:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "stearoyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: stearoyl phosphate",
            "MetaCyc: CPD-21425"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -275.73,
        "deltagerr": 1.43,
        "formula": "C18H35O5P",
        "id": "cpd33442",
        "inchikey": "MAMGRWPRCADEJL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.445,
        "name": "stearoyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:1.23;1:22:6.27",
        "pkb": "1:19:-7.42",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prodigiosin",
        "abstract_compound": null,
        "aliases": [
            "Name: prodigiosin",
            "MetaCyc: CPD-16992"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 310.51,
        "deltagerr": 2.31,
        "formula": "C20H25N3O",
        "id": "cpd33443",
        "inchikey": "SZXDNGVQRDTJSD-VBKFSLOCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 323.437,
        "name": "prodigiosin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.95;1:23:14.56",
        "pkb": "1:22:6.62;1:24:-6.76",
        "smiles": "CCCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2Z,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2Z,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate",
            "MetaCyc: CPD-17552"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.99,
        "deltagerr": 3.28,
        "formula": "C9H9O5",
        "id": "cpd33444",
        "inchikey": "AWPQUULTGMQXTH-JVJIYNLFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.167,
        "name": "3-[(2Z,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.09;1:12:2.87",
        "pkb": "1:10:-3.20;1:14:-4.25",
        "smiles": "O=C([O-])C(=O)/C=C1/CC[C@@H](O)[C@@H]2O[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-6-one",
            "MetaCyc: CPD-18141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.74,
        "deltagerr": 2.68,
        "formula": "C8H5NO",
        "id": "cpd33445",
        "inchikey": "JBXRLVPILRXPNH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.134,
        "name": "indol-6-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:9:5.84",
        "smiles": "O=C1C=CC2=CC=NC2=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylserine (1-myristoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (1-myristoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18402"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -401.75,
        "deltagerr": 2.64,
        "formula": "C36H67NO10P",
        "id": "cpd33446",
        "inchikey": "DPYXPLKOAXFWHZ-IECPFHNRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 704.9,
        "name": "phosphatidylserine (1-myristoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:1.47;1:43:2.18",
        "pkb": "1:37:9.38;1:38:-6.74;1:39:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6beta-hydroxy-9beta-pimara-7,15-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: 6beta-hydroxy-9beta-pimara-7,15-diene; 6beta-hydroxy-syn-pimaradiene",
            "MetaCyc: CPD-16670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.3,
        "deltagerr": 3.97,
        "formula": "C20H32O",
        "id": "cpd33447",
        "inchikey": "VRCLHAIGCBXGLG-HPUSYDDDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "6beta-hydroxy-9beta-pimara-7,15-diene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:19.73",
        "pkb": "1:21:-0.73",
        "smiles": "C=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-(3',6\"-O-di-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-(3',6\"-O-di-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14984"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -380.46,
        "deltagerr": 4.88,
        "formula": "C39H31O16",
        "id": "cpd33448",
        "inchikey": "RMWPNUYFHAPTBJ-NRDVXICOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 756.672,
        "name": "quercetin 3-O-(3',6\"-O-di-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:9.73;1:41:9.20;1:42:6.37;1:43:8.55;1:44:11.86;1:45:7.85;1:48:13.23;1:50:12.44",
        "pkb": "1:40:-5.95;1:41:-5.95;1:42:-7.70;1:43:-6.74;1:44:-6.32;1:45:-6.40;1:48:-3.66;1:50:-3.97",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "caprazamycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: caprazamycin A",
            "MetaCyc: CPD-15246"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 226.96,
        "deltagerr": 4.91,
        "formula": "C53H87N5O22",
        "id": "cpd33449",
        "inchikey": "CGAZKMMVUREYER-AFZPPIKNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1146.291,
        "name": "caprazamycin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:7.87;1:37:19.91;1:56:14.24;1:63:13.64;1:66:12.28;1:70:2.71",
        "pkb": "1:54:8.85;1:57:6.55;1:63:-3.66;1:66:-3.95",
        "smiles": "CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC(C3N=CC(=O)NC3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-])OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2alpha,3alpha,14alpha)-2,3-dihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (2alpha,3alpha,14alpha)-2,3-dihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one; 2,3alpha-diol-11-oxo-ent-cassa-12,15-diene; ent-2beta,3beta-dihydroxy-cassa-12,15-diene-11-one; ent-cassa-12,15-diene-2beta,3beta-diol-11-one",
            "MetaCyc: CPD-16676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.1,
        "deltagerr": 4.09,
        "formula": "C20H30O3",
        "id": "cpd33450",
        "inchikey": "ZFELGQUOUOELBZ-JNLXGNGJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.455,
        "name": "(2alpha,3alpha,14alpha)-2,3-dihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.42;1:22:15.16;1:23:13.63",
        "pkb": "1:21:-4.69;1:22:-3.16;1:23:-3.34",
        "smiles": "C=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]32C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desmethyl-dehydro-griseofulvin",
        "abstract_compound": null,
        "aliases": [
            "Name: desmethyl-dehydro-griseofulvin",
            "MetaCyc: CPD-17792"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -131.93,
        "deltagerr": 3.88,
        "formula": "C16H13ClO6",
        "id": "cpd33451",
        "inchikey": "CBXSKYYDMDVVJP-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.728,
        "name": "desmethyl-dehydro-griseofulvin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.06",
        "pkb": "1:18:-9.85;1:19:-5.52;1:20:-8.72;1:21:-4.98;1:22:-4.47;1:23:-5.52",
        "smiles": "COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoA; (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA",
            "MetaCyc: CPD-17387"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -21.03,
        "deltagerr": 3.65,
        "formula": "C45H66N7O18P3S",
        "id": "cpd33452",
        "inchikey": "JJCGUWRDULVWQG-DRXNPIJBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1118.034,
        "name": "(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "di-trans, poly-cis-polyprenol (C50)",
        "abstract_compound": null,
        "aliases": [
            "Name: di-trans, poly-cis-polyprenol (C50)",
            "MetaCyc: CPD-19964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 234.13,
        "deltagerr": 5.06,
        "formula": "C50H82O",
        "id": "cpd33453",
        "inchikey": "RORDEOUGMCQERP-DJNGBRKISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 699.197,
        "name": "di-trans, poly-cis-polyprenol (C50)",
        "notes": [
            "GC"
        ],
        "pka": "1:51:16.33",
        "pkb": "1:51:-2.22",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z)-octadec-9-enoylcarnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-octadec-9-enoylcarnitine; O-oleoyl-L-carnitine; oleoylcarnitine",
            "MetaCyc: CPD-20402"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.0,
        "deltagerr": 2.52,
        "formula": "C25H47NO4",
        "id": "cpd33454",
        "inchikey": "IPOLTUVFXFHAHI-WHIOSMTNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.651,
        "name": "(9Z)-octadec-9-enoylcarnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:4.22",
        "pkb": "1:29:-7.06",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15R)-HPETE",
        "abstract_compound": null,
        "aliases": [
            "Name: (15R)-HPETE; (5Z,8Z,11Z,13E)-(15R)-15-hydroperoxyicosa-5,8,11,13-tetraenoate",
            "MetaCyc: CPD-15850"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.21,
        "deltagerr": 2.19,
        "formula": "C20H31O4",
        "id": "cpd33455",
        "inchikey": "BFWYTORDSFIVKP-UDQWCNDOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.462,
        "name": "(15R)-HPETE",
        "notes": [
            "GC"
        ],
        "pka": "1:21:4.82;1:23:11.71",
        "pkb": "1:23:-4.24;1:24:-5.09",
        "smiles": "CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-5'-desmethoxy-yatein",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-5'-desmethoxy-yatein; (-)-bursehernin; (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one",
            "MetaCyc: CPD-17599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.78,
        "deltagerr": 2.5,
        "formula": "C21H22O6",
        "id": "cpd33456",
        "inchikey": "IYBDDRJHJMFFBB-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.401,
        "name": "(-)-5'-desmethoxy-yatein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:22:-7.10;1:23:-4.36;1:24:-4.84;1:26:-5.78;1:27:-5.27",
        "smiles": "COc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)propanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)propanamide; aureothricin; propanoyl-pyrrothine; propionopyrrothine",
            "MetaCyc: CPD-17938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.55,
        "deltagerr": 2.63,
        "formula": "C9H10N2O2S2",
        "id": "cpd33457",
        "inchikey": "UGZYFXMSMFMTSM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.31,
        "name": "N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)propanamide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.47",
        "pkb": "1:12:-9.80;1:13:-4.62",
        "smiles": "CCC(=O)Nc1c2sscc-2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino}butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino}butanoate",
            "MetaCyc: CPD-21437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -114.46,
        "deltagerr": 1.5,
        "formula": "C10H16N4O4",
        "id": "cpd33458",
        "inchikey": "PQUPEWJRDBYFHU-YUMQZZPRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.261,
        "name": "(2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino}butanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:13.10;1:16:2.00;1:18:1.27",
        "pkb": "1:11:8.01;1:13:10.25;1:14:6.06",
        "smiles": "[NH3+][C@@H](CC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aszonalenin",
        "abstract_compound": null,
        "aliases": [
            "Name: aszonalenin",
            "MetaCyc: CPD-16898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 39.21,
        "deltagerr": 4.69,
        "formula": "C23H23N3O2",
        "id": "cpd33459",
        "inchikey": "AVLMMDWEIUEKEK-VJEWXZQSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.454,
        "name": "aszonalenin",
        "notes": [
            "GC"
        ],
        "pka": "1:24:12.41;1:25:15.15",
        "pkb": "1:25:2.17;1:27:-6.62;1:28:-2.42",
        "smiles": "C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3C1Nc1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-demethyl-4-amino-demethoxy-Q6H2",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-demethyl-4-amino-demethoxy-Q6H2; 2-demethyl-4-amino-demethoxy-ubiquinol-6 reduced; 2-hexaprenyl-6-methoxyaminophenol",
            "MetaCyc: CPD-15194"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 649.07,
        "deltagerr": 3.84,
        "formula": "C37H57NO2",
        "id": "cpd33460",
        "inchikey": "JTLNJQPPHCEOEJ-FRICUITQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.863,
        "name": "2-demethyl-4-amino-demethoxy-Q6H2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:10.30",
        "pkb": "1:38:4.74;1:39:-6.07;1:40:-7.28",
        "smiles": "COc1cc(O)cc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9E)-dodecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9E)-dodecenoyl-CoA",
            "MetaCyc: CPD-17795"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -231.64,
        "deltagerr": 2.33,
        "formula": "C33H52N7O17P3S",
        "id": "cpd33461",
        "inchikey": "FVRRPFUVBKXGLI-SGQFHKIYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 943.792,
        "name": "(9E)-dodecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "CC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(2S,3R,9R)-pristinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(2S,3R,9R)-pristinol",
            "MetaCyc: CPD-20250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.65,
        "deltagerr": 1.9,
        "formula": "C15H26O",
        "id": "cpd33462",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "(+)-(2S,3R,9R)-pristinol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.29",
        "pkb": "1:16:-0.92",
        "smiles": "C/C1=C2\\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-epi-12-hydroxy-12-oxojasmonoyl-L-isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-epi-12-hydroxy-12-oxojasmonoyl-L-isoleucine; (+)-7-iso-12-hydroxy-12-oxojasmonoyl-L-isoleucine; (3R, 7S)-12-hydroxy-12-oxojasmonoyl-L-isoleucine; (3R, 7S)-12-hydroxy-12-oxojasmonoyl-isoleucine; (3R, 7S)-12COOH-JA-Ile",
            "MetaCyc: CPD-19812"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -177.52,
        "deltagerr": 1.22,
        "formula": "C18H25NO6",
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        "linked_compound": null,
        "mass": 351.399,
        "name": "(+)-7-epi-12-hydroxy-12-oxojasmonoyl-L-isoleucine",
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            "GC"
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        "pka": "1:19:14.20;1:23:4.45;1:25:3.83",
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        "source": "Primary Database"
    },
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        "abbreviation": "4-nitro-6-oxohepta-2,4-dienedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitro-6-oxohepta-2,4-dienedioate",
            "MetaCyc: CPD-15181"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3NO7",
        "id": "cpd33464",
        "inchikey": "WQSLVSOAROUIFS-XLFBNKDWSA-L",
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        "linked_compound": null,
        "mass": 213.103,
        "name": "4-nitro-6-oxohepta-2,4-dienedioate",
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            "GC"
        ],
        "pka": "1:10:3.55;1:12:2.36",
        "pkb": "",
        "smiles": "O=C([O-])/C=C/C(=C/C(=O)C(=O)[O-])[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "linaloyl beta-primerveroside",
        "abstract_compound": null,
        "aliases": [
            "Name: linaloyl beta-primerveroside; linalyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside; linalyl beta-primeveroside",
            "MetaCyc: CPD-14732"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.27,
        "deltagerr": 1.71,
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        "id": "cpd33465",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 448.509,
        "name": "linaloyl beta-primerveroside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.59;1:23:15.08;1:24:13.07;1:25:14.51;1:26:12.46;1:27:11.93",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (1,2-di-cis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (1,2-di-cis-vaccenoyl)",
            "MetaCyc: CPD-18370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -290.03,
        "deltagerr": 3.14,
        "formula": "C41H78NO8P",
        "id": "cpd33466",
        "inchikey": "FXSMMNUNFDTUMS-JHAOWTOTSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.043,
        "name": "phosphatidylethanolamine (1,2-di-cis-vaccenoyl)",
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            "GC",
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        "pka": "1:46:1.87",
        "pkb": "1:42:10.00;1:43:-6.74;1:44:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)formamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)formamide; pseudoverdine",
            "MetaCyc: CPD-20764"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -137.11,
        "deltagerr": 1.87,
        "formula": "C10H7NO5",
        "id": "cpd33467",
        "inchikey": "CQNMQTYIULLBAS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.169,
        "name": "N-(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)formamide",
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        "pka": "1:11:12.80;1:13:12.08;1:14:7.81",
        "pkb": "1:12:-6.91;1:13:-6.27;1:14:-7.55",
        "smiles": "O=CNc1cc2cc(O)c(O)cc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FQF-indoline-2',3'-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: FQF-indoline-2',3'-diol; fumiquinazoline F-indoline-2',3'-diol",
            "MetaCyc: CPD-16969"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -27.24,
        "deltagerr": 3.44,
        "formula": "C21H20N4O4",
        "id": "cpd33468",
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        "linked_compound": null,
        "mass": 392.413,
        "name": "FQF-indoline-2',3'-diol",
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        "pka": "1:22:11.12;1:24:11.75;1:28:12.32;1:29:14.00",
        "pkb": "1:23:5.27;1:24:-0.81;1:26:-5.06;1:28:-3.91;1:29:-3.82",
        "smiles": "C[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3NC2O)n2c1nc1ccccc1c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tirandamycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: tirandamycin C",
            "MetaCyc: CPD-18217"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H28NO5",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.475,
        "name": "tirandamycin C",
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        "pka": "1:11:14.52;1:23:11.73;1:24:5.31",
        "pkb": "1:24:-6.25;1:26:-1.69;1:27:-4.09;1:28:-4.90",
        "smiles": "CC1=CCC2OC1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C([O-])=C1\\C(=O)CNC1=O)[C@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-selenaproline",
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        "aliases": [
            "Name: L-selenaproline; selenazolidine-4-carboxylic acid",
            "MetaCyc: CPD-18661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 180.065,
        "name": "L-selenaproline",
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        "pka": "1:6:1.78",
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        "smiles": "O=C([O-])[C@@H]1C[Se]C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-D-glucitol",
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        "aliases": [
            "Name: 6-deoxy-D-glucitol; D-quinovitol",
            "MetaCyc: CPD-21256"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -189.21,
        "deltagerr": 0.89,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.174,
        "name": "6-deoxy-D-glucitol",
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        "pka": "1:7:15.99;1:8:15.39;1:9:14.63;1:10:13.64;1:11:12.70",
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        "smiles": "C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
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        "abbreviation": "pseudolaric acid A",
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        "aliases": [
            "Name: pseudolaric acid A",
            "MetaCyc: CPD-20247"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 387.452,
        "name": "pseudolaric acid A",
        "notes": [
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        "pka": "1:25:3.98",
        "pkb": "1:23:-6.79;1:26:-7.41",
        "smiles": "CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\\C)C(=O)[O-])OC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzalexin E",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.69,
        "deltagerr": 6.45,
        "formula": "C20H32O2",
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        "inchikey": "RGLTYROISYBKIW-BDUQCRIQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "oryzalexin E",
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        "pka": "1:21:19.49",
        "pkb": "1:21:-0.91;1:22:-0.02",
        "smiles": "C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@]2(O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4,5-trihydroxy-delta2,3-protoilludene",
        "abstract_compound": null,
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            "Name: 1,4,5-trihydroxy-delta2,3-protoilludene",
            "MetaCyc: CPD-20142"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -94.7,
        "deltagerr": 6.36,
        "formula": "C15H24O3",
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        "linked_compound": null,
        "mass": 252.353,
        "name": "1,4,5-trihydroxy-delta2,3-protoilludene",
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        "pka": "1:16:15.35;1:17:14.70;1:18:12.93",
        "pkb": "1:16:-2.77;1:17:-3.22;1:18:-3.69",
        "smiles": "CC1(C)C[C@H]2[C@H](C=C(CO)[C@]3(O)[C@H](O)C[C@]23C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3beta,25R)-spirost-5-en-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,25R)-spirost-5-en-3-ol; diosgenin",
            "MetaCyc: CPD-15437"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -56.49,
        "deltagerr": 10.42,
        "formula": "C27H42O3",
        "id": "cpd33475",
        "inchikey": "WQLVFSAGQJTQCK-WVAJDONHSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.627,
        "name": "(3beta,25R)-spirost-5-en-3-ol",
        "notes": [
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        "pka": "1:28:18.20",
        "pkb": "1:28:-1.40;1:29:-4.05;1:30:-4.92",
        "smiles": "C[C@H]1C2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC12CC[C@@H](C)CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "teleocidin A-2",
        "abstract_compound": null,
        "aliases": [
            "Name: teleocidin A-2",
            "MetaCyc: CPD-18330"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39N3O2",
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        "inchikey": "KISDGNGREAJPQR-QOAWAWRESA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.624,
        "name": "teleocidin A-2",
        "notes": [
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        "pka": "1:28:17.10;1:29:13.14;1:31:15.06",
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        "smiles": "C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,7-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,7-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde; stipitaldehyde",
            "MetaCyc: CPD-18148"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -62.11,
        "deltagerr": 1.47,
        "formula": "C9H8O4",
        "id": "cpd33477",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.16,
        "name": "4,7-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde",
        "notes": [
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            "EQU"
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        "pka": "1:11:7.41;1:12:13.88",
        "pkb": "1:10:-5.89;1:11:-6.12;1:12:-3.20;1:13:-1.32",
        "smiles": "Cc1cc(O)c(=O)cc(O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiomarinol D",
        "abstract_compound": null,
        "aliases": [
            "Name: thiomarinol D",
            "MetaCyc: CPD-17953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -205.73,
        "deltagerr": 3.26,
        "formula": "C31H46N2O9S2",
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        "inchikey": "WJDAODOGPRMXNX-ZFNRTSIQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.832,
        "name": "thiomarinol D",
        "notes": [
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        "pka": "1:32:8.74;1:33:14.04;1:34:18.76;1:37:13.51;1:38:14.81;1:39:12.86",
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        "smiles": "CC[C@H](O)[C@H](C)/C=C/C[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "netilmicin",
        "abstract_compound": null,
        "aliases": [
            "Name: netilmicin; netilmycin",
            "MetaCyc: CPD-15232"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -173.39,
        "deltagerr": 3.66,
        "formula": "C21H46N5O7",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.624,
        "name": "netilmicin",
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        "pka": "1:27:13.16;1:28:12.55;1:29:13.84",
        "pkb": "1:22:7.26;1:23:8.93;1:24:8.48;1:25:9.80;1:26:9.32;1:27:-3.63;1:28:-3.78;1:29:-3.42",
        "smiles": "CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-[[2-(acetylamino)-2-carboxyethyl]thio]-2-amino-3-oxo-8-formyl-3H-phenoxiazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-[[2-(acetylamino)-2-carboxyethyl]thio]-2-amino-3-oxo-8-formyl-3H-phenoxiazine; grixazone A",
            "MetaCyc: CPD-14874"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -109.06,
        "deltagerr": 3.24,
        "formula": "C18H14N3O6S",
        "id": "cpd33480",
        "inchikey": "CBXHEDPBKOZZSI-NSHDSACASA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.385,
        "name": "1-[[2-(acetylamino)-2-carboxyethyl]thio]-2-amino-3-oxo-8-formyl-3H-phenoxiazine",
        "notes": [
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            "EQ"
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        "pka": "1:11:19.77;1:20:13.06;1:26:3.09",
        "pkb": "1:19:-7.46;1:21:-2.37;1:23:-1.76",
        "smiles": "CC(=O)N[C@@H](CSc1c2nc3cc(C=O)ccc3oc-2cc(=O)c1N)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-proline; 4-methylpyrrolidine-2-carboxylic acid",
            "MetaCyc: CPD-17722"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.5,
        "deltagerr": 2.07,
        "formula": "C6H11NO2",
        "id": "cpd33481",
        "inchikey": "KKJQZEWNZXRJFG-UHNVWZDZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.158,
        "name": "4-methyl-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.06",
        "pkb": "1:7:11.45",
        "smiles": "C[C@H]1C[NH2+][C@H](C(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sibiromycin",
        "abstract_compound": null,
        "aliases": [
            "Name: sibiromycin",
            "MetaCyc: CPD-18442"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 146.78,
        "deltagerr": 3.71,
        "formula": "C24H34N3O7",
        "id": "cpd33482",
        "inchikey": "RAGFPHFDFVNLCG-INYQBOQCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 475.541,
        "name": "sibiromycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:12.62;1:28:9.80;1:29:12.04;1:30:13.02;1:32:14.13",
        "pkb": "1:25:9.01;1:26:0.77;1:28:-5.84;1:29:-4.00;1:30:-3.66;1:31:-4.42;1:32:-3.56;1:33:-6.40",
        "smiles": "C/C=C/C1=CN2C(=O)c3cc(O[C@@H]4O[C@@H](C)[C@H]([NH2+]C)[C@@](C)(O)[C@H]4O)c(C)c(O)c3N[C@H](O)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ddTMP",
        "abstract_compound": null,
        "aliases": [
            "Name: ddTMP; dideoxythymidylate",
            "MetaCyc: CPD-18527"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -170.86,
        "deltagerr": 1.18,
        "formula": "C10H13N2O7P",
        "id": "cpd33483",
        "inchikey": "WVNRRNJFRREKAR-JGVFFNPUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.196,
        "name": "ddTMP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.96;1:16:1.31;1:17:6.34",
        "pkb": "1:13:-4.95;1:19:-4.18",
        "smiles": "Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prochaetoglobosin I",
        "abstract_compound": null,
        "aliases": [
            "Name: prochaetoglobosin I",
            "MetaCyc: CPD-17428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38N2O2",
        "id": "cpd33484",
        "inchikey": "PAFRQNXHHHYHMF-XPBHXYGASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.664,
        "name": "prochaetoglobosin I",
        "notes": [
            "GC"
        ],
        "pka": "1:5:18.76;1:33:16.17;1:34:14.52",
        "pkb": "1:35:-5.13;1:36:-2.62",
        "smiles": "CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\\C)CC/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(prop-2-ynylamino)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(prop-2-ynylamino)acetate; 2-amino-4-pentynoate",
            "MetaCyc: CPD-19547"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.65,
        "deltagerr": 5.29,
        "formula": "C5H7NO2",
        "id": "cpd33485",
        "inchikey": "DGYHPLMPMRKMPD-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.116,
        "name": "2-(prop-2-ynylamino)acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:2.15",
        "pkb": "1:6:9.19",
        "smiles": "C#CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-dgal-HEX-1:4",
        "abstract_compound": null,
        "aliases": [
            "Name: b-dgal-HEX-1:4",
            "MetaCyc: B-DGAL-HEX-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33486",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-dgal-HEX-1:4",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2-nitrophenol",
            "MetaCyc: CPD-17569"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H5NO4",
        "id": "cpd33487",
        "inchikey": "VIIYYMZOGKODQG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.102,
        "name": "4-hydroxy-2-nitrophenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:9.75;1:9:7.22",
        "pkb": "1:8:-6.02;1:9:-6.65",
        "smiles": "O=[N+]([O-])c1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aspyridone B",
        "abstract_compound": null,
        "aliases": [
            "Name: aspyridone B",
            "MetaCyc: CPD-17149"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.3,
        "deltagerr": 2.05,
        "formula": "C19H23NO5",
        "id": "cpd33488",
        "inchikey": "SFWFNVOTIWZXMZ-QWRGUYRKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 344.386,
        "name": "aspyridone B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.71;1:21:12.42;1:22:9.30;1:24:8.60",
        "pkb": "1:21:-6.31;1:22:-6.71;1:24:-4.61;1:25:-4.58",
        "smiles": "CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)c(O)c2)c[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal",
            "MetaCyc: CPD-19920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.36,
        "deltagerr": 2.14,
        "formula": "C12H16O2",
        "id": "cpd33489",
        "inchikey": "DGTDQLBODFQKFP-QHHLHPODSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.257,
        "name": "(2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal",
        "notes": [
            "GC"
        ],
        "pka": "1:14:17.79",
        "pkb": "1:13:-4.56;1:14:-1.58",
        "smiles": "C/C=C/C=C/C=C/[C@@H](O)C/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "norambreinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: norambreinolide; sclareolide",
            "MetaCyc: CPD-20589"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -61.93,
        "deltagerr": 6.51,
        "formula": "C16H26O2",
        "id": "cpd33490",
        "inchikey": "IMKJGXCIJJXALX-WTYXEBJDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.38,
        "name": "norambreinolide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:17:-7.05",
        "smiles": "CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)OC(=O)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-aminolevulinyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-aminolevulinyl-CoA; 5-aminolevulinyl-coenzyme A",
            "MetaCyc: CPD-16937"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -412.11,
        "deltagerr": 2.0,
        "formula": "C26H40N8O18P3S",
        "id": "cpd33491",
        "inchikey": "USHTXQXRLUTZHZ-ZMHDXICWSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.626,
        "name": "5-aminolevulinyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:0.92;1:43:5.93;1:44:0.83;1:46:3.27",
        "pkb": "1:27:7.84;1:31:4.89;1:32:-7.46;1:33:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9beta-stemod-13(17)-en-19-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 9beta-stemod-13(17)-en-19-al; syn-stemod-13(17)-en-19-al; syn-stemoden-19-al",
            "MetaCyc: CPD-16680"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H30O",
        "id": "cpd33492",
        "inchikey": "YQYYGHCVTSEEQC-YDRVBMSGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.456,
        "name": "9beta-stemod-13(17)-en-19-al",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.10",
        "smiles": "C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1[C@@](C)(C=O)CCC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dinitrobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dinitrobenzoate",
            "MetaCyc: CPD-19229"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3N2O6",
        "id": "cpd33493",
        "inchikey": "VYWYYJYRVSBHJQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.11,
        "name": "3,5-dinitrobenzoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:2.86",
        "pkb": "",
        "smiles": "O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-4'-demethyl-epipodophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-4'-demethyl-epipodophyllotoxin; (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one; etoposide aglycone",
            "MetaCyc: CPD-18757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -185.06,
        "deltagerr": 3.91,
        "formula": "C21H20O8",
        "id": "cpd33494",
        "inchikey": "YVCVYCSAAZQOJI-JHQYFNNDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.384,
        "name": "(-)-4'-demethyl-epipodophyllotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.02;1:23:9.33",
        "pkb": "1:22:-3.23;1:23:-5.42;1:24:-7.11;1:25:-4.37;1:26:-5.75;1:28:-4.83;1:29:-5.23",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusarubinaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: fusarubinaldehyde",
            "MetaCyc: CPD-18183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.86,
        "deltagerr": 2.27,
        "formula": "C15H14O5",
        "id": "cpd33495",
        "inchikey": "AJICSHZRFRJBNP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.273,
        "name": "fusarubinaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:14.98;1:18:8.89;1:19:7.59",
        "pkb": "1:16:-7.04;1:17:-7.66;1:18:-6.30;1:19:-6.17;1:20:-4.84",
        "smiles": "COc1cc(O)c2c(O)c(C=O)c(CC(C)=O)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S,9R,11R)-27-(4-hydroxyphenyl)-4-methylheptacosane-3,9,11-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,9R,11R)-27-(4-hydroxyphenyl)-4-methylheptacosane-3,9,11-triol; C34-phenolphthiotriol A",
            "MetaCyc: CPD-18654"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 514.6,
        "deltagerr": 2.32,
        "formula": "C34H62O4",
        "id": "cpd33496",
        "inchikey": "VVPCVZFMTFYBFJ-KXSUPTTBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.861,
        "name": "(3R,4S,9R,11R)-27-(4-hydroxyphenyl)-4-methylheptacosane-3,9,11-triol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:10.31;1:36:15.58;1:37:14.88;1:38:18.83",
        "pkb": "1:35:-5.44;1:36:-2.72;1:37:-2.72;1:38:-1.12",
        "smiles": "CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ECO-02301",
        "abstract_compound": null,
        "aliases": [
            "Name: ECO-02301",
            "MetaCyc: CPD-16932"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -360.33,
        "deltagerr": 7.57,
        "formula": "C70H108N2O20",
        "id": "cpd33497",
        "inchikey": "NLVFTSADLUSKGV-LCNMIWJKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1298.632,
        "name": "ECO-02301",
        "notes": [
            "GC"
        ],
        "pka": "1:72:15.28;1:82:14.06;1:83:5.38;1:87:14.85;1:88:13.22;1:89:14.48;1:90:12.22",
        "pkb": "1:71:9.90;1:82:-3.02;1:83:-7.00;1:87:-2.99;1:88:-3.61;1:89:-3.68;1:90:-3.95",
        "smiles": "CC(/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C([O-])CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-isoorientaline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-isoorientaline",
            "MetaCyc: CPD-21511"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -32.49,
        "deltagerr": 2.44,
        "formula": "C19H24NO4",
        "id": "cpd33498",
        "inchikey": "OKPOKMCPHKVCPP-OAHLLOKOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.395,
        "name": "(R)-isoorientaline",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.41;1:22:9.78",
        "pkb": "1:20:8.06;1:21:-5.07;1:22:-5.10;1:23:-5.00;1:24:-5.60",
        "smiles": "COc1cc(C[C@@H]2c3cc(OC)c(O)cc3CC[NH+]2C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-naphtho[2,3-d]imidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-naphtho[2,3-d]imidazole; naphthimidazole",
            "MetaCyc: CPD-20885"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.93,
        "deltagerr": 2.54,
        "formula": "C11H8N2",
        "id": "cpd33499",
        "inchikey": "USYCQABRSUEURP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.198,
        "name": "1H-naphtho[2,3-d]imidazole",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.08",
        "pkb": "1:13:5.67",
        "smiles": "c1ccc2cc3[nH]cnc3cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aminoxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: aminoxyl; nitroxide; nitroxyl radical",
            "MetaCyc: CPD-14554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.76,
        "deltagerr": 0.99,
        "formula": "H2NO",
        "id": "cpd33500",
        "inchikey": "YLFIGGHWWPSIEG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 32.022,
        "name": "aminoxyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-1.36",
        "smiles": "N[O]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-xylono-1,4-lactone 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-xylono-1,4-lactone 5-phosphate",
            "MetaCyc: CPD-21384"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -391.86,
        "deltagerr": 1.07,
        "formula": "C5H7O8P",
        "id": "cpd33501",
        "inchikey": "BBDKIROTABXPPX-FLRLBIABSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.079,
        "name": "D-xylono-1,4-lactone 5-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.72;1:7:11.63;1:9:1.30;1:11:6.33",
        "pkb": "1:6:-3.73;1:7:-4.26;1:8:-7.45",
        "smiles": "O=C1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-octanoyl-alpha-D-glucopyranosyl-(1->6)-2-O-(alpha-D-glucopyranosyl)-D-glycerate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-octanoyl-alpha-D-glucopyranosyl-(1->6)-2-O-(alpha-D-glucopyranosyl)-D-glycerate; octanoyldiglucosylglycerate",
            "MetaCyc: CPD-20964"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -504.09,
        "deltagerr": 3.2,
        "formula": "C23H39O15",
        "id": "cpd33502",
        "inchikey": "VGKUTDQBPZMQAK-KADMOUQGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 555.552,
        "name": "6-O-octanoyl-alpha-D-glucopyranosyl-(1->6)-2-O-(alpha-D-glucopyranosyl)-D-glycerate",
        "notes": [
            "GC"
        ],
        "pka": "1:26:12.99;1:27:13.49;1:28:15.04;1:29:14.46;1:30:11.91;1:31:12.43;1:33:3.22",
        "pkb": "1:26:-3.65;1:27:-3.65;1:28:-3.68;1:29:-3.68;1:30:-3.95;1:31:-3.95",
        "smiles": "CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "welwitindolinone A",
        "abstract_compound": null,
        "aliases": [
            "Name: welwitindolinone A",
            "MetaCyc: CPD-20809"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H22ClN2O",
        "id": "cpd33503",
        "inchikey": "PPEXNRRRKDWQRW-OKKVMHGVSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 352.863,
        "name": "welwitindolinone A",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.60;1:24:12.99",
        "pkb": "1:25:-4.29",
        "smiles": "C#[N+]C1=C2[C@H](C[C@@H](Cl)[C@@]1(C)C=C)C(C)(C)[C@@]21C(=O)Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-rhamnofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-rhamnofuranose",
            "MetaCyc: CPD-16564"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.68,
        "deltagerr": 0.34,
        "formula": "C6H12O5",
        "id": "cpd33504",
        "inchikey": "AFNUZVCFKQUDBJ-MDMQIMBFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "alpha-L-rhamnofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.75;1:8:12.89;1:9:14.09;1:10:11.31",
        "pkb": "1:7:-3.06;1:8:-3.68;1:9:-3.94;1:10:-4.39;1:11:-4.39",
        "smiles": "C[C@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroxydeoxyflexixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroxydeoxyflexixanthin",
            "MetaCyc: CPD-20676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 134.92,
        "deltagerr": 6.7,
        "formula": "C40H56O3",
        "id": "cpd33505",
        "inchikey": "SFZACTCLEZQAIE-BOBWQXBNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.881,
        "name": "dihydroxydeoxyflexixanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.57;1:42:11.41;1:43:13.33",
        "pkb": "1:41:-1.24;1:42:-4.24;1:43:-4.24",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)C(C)(C)CCC1(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-isobutylbacteriochlorophyll d",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-isobutylbacteriochlorophyll d",
            "MetaCyc: CPD-18853"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H63MgN4O4",
        "id": "cpd33506",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.388,
        "name": "12-ethyl-8-isobutylbacteriochlorophyll d",
        "notes": [
            "GC"
        ],
        "pka": "1:24:16.18;1:56:14.83",
        "pkb": "1:56:-2.86;1:57:-7.75;1:58:-6.95",
        "smiles": "CCc1c2c3n4c1C=c1c(CC(C)C)c(C)c5[nH]1~[Mg]41n4c(c(C)c(C(C)O)c4C=5)C=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-phenylethyl beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-phenylethyl beta-D-glucopyranoside",
            "MetaCyc: CPD-14528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.14,
        "deltagerr": 0.75,
        "formula": "C14H20O6",
        "id": "cpd33507",
        "inchikey": "MLRIJUWUQTVDQE-RQICVUQASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.308,
        "name": "2-phenylethyl beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:15.03;1:16:13.20;1:17:14.42;1:18:12.21",
        "pkb": "1:15:-2.98;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:19:-4.06;1:20:-4.93",
        "smiles": "OC[C@H]1OC(OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-bromo-2,3-dihydrodiol-diphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-bromo-2,3-dihydrodiol-diphenyl ether",
            "MetaCyc: CPD-18745"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H11BrO3",
        "id": "cpd33508",
        "inchikey": "JUXMMGBDDMDCRE-JQWIXIFHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.121,
        "name": "4-bromo-2,3-dihydrodiol-diphenyl ether",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:14.52;1:15:12.78",
        "pkb": "1:14:-3.40;1:15:-3.74;1:16:-5.32",
        "smiles": "O[C@H]1C=C(Br)C=C(Oc2ccccc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-acetyl-gamma-(beta-indolyl)methyltetramate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-acetyl-gamma-(beta-indolyl)methyltetramate; alpha-acetyl-gamma-(beta-indolyl)methyltetramic acid; cAATrp; cyclo-acetoacetyl-L-tryptophan",
            "MetaCyc: CPD-17072"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 96.38,
        "deltagerr": 1.67,
        "formula": "C15H13N2O3",
        "id": "cpd33509",
        "inchikey": "ADTDXFWSOBUFSD-OEMOTLHWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.279,
        "name": "alpha-acetyl-gamma-(beta-indolyl)methyltetramate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:14.98;1:16:16.42;1:17:11.61;1:18:5.34",
        "pkb": "1:18:-6.24;1:20:-1.72",
        "smiles": "C/C([O-])=C1/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nonadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: nonadecanoyl-CoA",
            "MetaCyc: CPD-18573"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -82.54,
        "deltagerr": 2.67,
        "formula": "C40H68N7O17P3S",
        "id": "cpd33510",
        "inchikey": "YUJZGRUJMWKAJF-ZOUGCNRJSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1043.995,
        "name": "nonadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:54:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:44:4.89;1:45:-7.46;1:46:-1.06;1:50:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6,7,8-tetrahydro-2-naphthoayl-coenzyme A",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6,7,8-tetrahydro-2-naphthoayl-coenzyme A; 5,6,7,8-tetrahydro-2-naphthoyl-CoA",
            "MetaCyc: CPD-15897"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -324.12,
        "deltagerr": 3.01,
        "formula": "C32H42N7O17P3S",
        "id": "cpd33511",
        "inchikey": "ZGSOBAQCOUWANJ-YGFBVEKBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.702,
        "name": "5,6,7,8-tetrahydro-2-naphthoayl-coenzyme A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:41:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2c(c1)CCCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z)-oct-3-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-oct-3-enoyl-CoA; 3-cis-octenoyl coenzyme A; 3-cis-octenoyl-CoA",
            "MetaCyc: CPD-14729"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -316.28,
        "deltagerr": 2.16,
        "formula": "C29H44N7O17P3S",
        "id": "cpd33512",
        "inchikey": "CSCVMTFVEARIET-IJKSGAABSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 887.685,
        "name": "(3Z)-oct-3-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:39:-3.87",
        "smiles": "CCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z)-hexadec-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z)-hexadec-4-enoate; (4Z)-hexadec-4-enoic acid; (4Z)-hexadecenoate; (4Z)-hexadecenoic acid; cis-4-hexadecenoate; cis-4-hexadecenoic acid",
            "MetaCyc: CPD-17473"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.17,
        "deltagerr": 1.24,
        "formula": "C16H29O2",
        "id": "cpd33513",
        "inchikey": "OXGMPGKZDZPDIF-SEYXRHQNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.404,
        "name": "(4Z)-hexadec-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.88",
        "pkb": "",
        "smiles": "CCCCCCCCCCC/C=C\\CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z)-nonadec-9-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-nonadec-9-ene",
            "MetaCyc: CPD-19872"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 411.89,
        "deltagerr": 1.61,
        "formula": "C19H38",
        "id": "cpd33514",
        "inchikey": "UTPZTNSPDTWUBY-ZPHPHTNESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.509,
        "name": "(9Z)-nonadec-9-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arabidopsis anthocyanin A5",
        "abstract_compound": null,
        "aliases": [
            "Name: arabidopsis anthocyanin A5; cyanidin 3-O-[2\"-O-(xylosyl)-6\"-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside",
            "MetaCyc: CPD-16538"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C44H45O25",
        "id": "cpd33515",
        "inchikey": "JKGXHHXZZLNEGD-XINMMMEUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 975.84,
        "name": "arabidopsis anthocyanin A5",
        "notes": [
            "GC",
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        ],
        "pka": "1:45:9.41;1:46:6.65;1:47:7.98;1:48:11.47;1:50:3.32;1:58:13.16;1:59:12.58;1:60:12.11",
        "pkb": "1:45:-5.95;1:46:-5.92;1:47:-6.39;1:48:-6.34;1:58:-3.69;1:59:-3.95;1:60:-3.95",
        "smiles": "O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-stearoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-stearoylglycerol",
            "MetaCyc: CPD-20993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 286.24,
        "deltagerr": 1.56,
        "formula": "C21H42O4",
        "id": "cpd33516",
        "inchikey": "YQEMORVAKMFKLG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.56,
        "name": "2-stearoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:14.28;1:23:14.98",
        "pkb": "1:22:-2.98;1:23:-2.98;1:24:-7.05",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,6Z,10Z)-tetraprenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,6Z,10Z)-tetraprenyl diphosphate; NNPP; nerylneryl diphosphate; nerylneryl pyrophosphate",
            "MetaCyc: CPD-20218"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -354.91,
        "deltagerr": 2.03,
        "formula": "C20H34O7P2",
        "id": "cpd33517",
        "inchikey": "OINNEUNVOZHBOX-XBQSVVNOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.424,
        "name": "(2Z,6Z,10Z)-tetraprenyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:1.77;1:22:7.42;1:25:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-mevalonate 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-mevalonate 3-phosphate",
            "MetaCyc: CPD-16873"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -257.38,
        "deltagerr": 1.03,
        "formula": "C6H10O7P",
        "id": "cpd33518",
        "inchikey": "VWCNCYQNEAUWMQ-ZCFIWIBFSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.115,
        "name": "(R)-mevalonate 3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.88;1:9:4.26;1:10:1.40;1:11:6.55",
        "pkb": "1:7:-2.41",
        "smiles": "C[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl palmitate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl palmitate",
            "MetaCyc: CPD-19848"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 297.06,
        "deltagerr": 1.42,
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        "id": "cpd33519",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.481,
        "name": "ethyl palmitate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-7.03",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S)-1,4-anhydro-1-(2,4-dioxo-3,4-dihydro-2H-1,3-oxazin-5-yl)-D-ribitol",
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        "aliases": [
            "Name: (1S)-1,4-anhydro-1-(2,4-dioxo-3,4-dihydro-2H-1,3-oxazin-5-yl)-D-ribitol; 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1,3-oxazine-2,4-dione; minimycin",
            "MetaCyc: CPD-19917"
        ],
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        "deltag": -230.73,
        "deltagerr": 1.76,
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        "inchikey": "REFHNSOTFKKRAI-GBNDHIKLSA-N",
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        "mass": 245.188,
        "name": "(1S)-1,4-anhydro-1-(2,4-dioxo-3,4-dihydro-2H-1,3-oxazin-5-yl)-D-ribitol",
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        ],
        "pka": "1:10:8.48;1:11:14.83;1:12:12.78;1:13:14.08",
        "pkb": "1:11:-2.98;1:12:-3.65;1:13:-3.65;1:14:-6.35;1:17:-4.25",
        "smiles": "O=c1[nH]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-hydroxyparthenolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxyparthenolide",
            "MetaCyc: CPD-16767"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O4",
        "id": "cpd33521",
        "inchikey": "BBXAUSVGMAQCDJ-CIZLYXFYSA-N",
        "is_cofactor": 0,
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        "mass": 264.321,
        "name": "3beta-hydroxyparthenolide",
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            "EQ"
        ],
        "pka": "1:16:13.85",
        "pkb": "1:16:-3.30;1:17:-6.88;1:19:-4.26",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC(O)[C@@]1(C)O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pravastatin lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: pravastatin lactone",
            "MetaCyc: CPD-16944"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -151.87,
        "deltagerr": 2.37,
        "formula": "C23H34O6",
        "id": "cpd33522",
        "inchikey": "OQARDMYXSOFTLN-FBXFSUNKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.518,
        "name": "pravastatin lactone",
        "notes": [
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        ],
        "pka": "1:24:14.54;1:25:15.16",
        "pkb": "1:24:-2.89;1:25:-2.84;1:26:-6.77;1:27:-7.38",
        "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-dibromo-2-(2,4-dibromophenoxy)-3-methoxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-dibromo-2-(2,4-dibromophenoxy)-3-methoxybenzene; 2'-MeO-BDE-47; 6MeO-BDE47",
            "MetaCyc: CPD-20556"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.25,
        "deltagerr": 5.6,
        "formula": "C13H8Br4O2",
        "id": "cpd33523",
        "inchikey": "ASWWOOJPWUMGBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 515.821,
        "name": "1,5-dibromo-2-(2,4-dibromophenoxy)-3-methoxybenzene",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:18:-5.02;1:19:-3.76",
        "smiles": "COc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br",
        "source": "Primary Database"
    },
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        "abbreviation": "delta-anaerubin",
        "abstract_compound": null,
        "aliases": [
            "Name: delta-anaerubin",
            "MetaCyc: CPD-19798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.32,
        "deltagerr": 7.25,
        "formula": "C35H40N4O4",
        "id": "cpd33524",
        "inchikey": "JWRJODNBRXZWSO-LCTMICICSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.71,
        "name": "delta-anaerubin",
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        "pka": "1:36:18.05;1:39:15.96;1:41:4.25;1:43:3.63",
        "pkb": "1:37:7.52;1:38:9.04",
        "smiles": "C=CC1=[NH+]/C(=C/c2[nH]c(/C=C3/[NH2+]C(Cc4[nH]cc(C=C)c4C)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)C(C=C)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-2-methyl-1-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-2-methyl-1-propanol",
            "MetaCyc: CPD-20412"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -46.31,
        "deltagerr": 0.45,
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        "id": "cpd33525",
        "inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-O",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.145,
        "name": "2-amino-2-methyl-1-propanol",
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        "pka": "1:6:14.80",
        "pkb": "1:5:10.04;1:6:-2.89",
        "smiles": "CC(C)([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "olivoretin D",
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        "aliases": [
            "Name: olivoretin D; teleocidin B-4",
            "MetaCyc: CPD-18339"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H41N3O2",
        "id": "cpd33526",
        "inchikey": "PEYTUVXFLCCGCC-YGHSORLUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 451.651,
        "name": "olivoretin D",
        "notes": [
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        "pka": "1:29:17.21;1:30:13.23;1:32:15.06",
        "pkb": "1:31:-0.64;1:32:-2.76;1:33:-3.40",
        "smiles": "C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isoxazolin-5-one",
        "abstract_compound": null,
        "aliases": [
            "Name: isoxazolin-5-one",
            "MetaCyc: CPD-16448"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.45,
        "deltagerr": 1.14,
        "formula": "C3H3NO2",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 85.062,
        "name": "isoxazolin-5-one",
        "notes": [
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        ],
        "pka": "1:4:8.28",
        "pkb": "1:5:-7.15",
        "smiles": "O=c1cc[nH]o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetrocarcin A",
        "abstract_compound": null,
        "aliases": [
            "Name: tetrocarcin A",
            "MetaCyc: CPD-17823"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "inchikey": "KAJYHKRSEVHEGX-HCQSHQBASA-M",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 1313.494,
        "name": "tetrocarcin A",
        "notes": [
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        "pka": "1:68:13.16;1:72:14.30;1:73:14.89;1:74:13.81;1:77:0.98",
        "pkb": "1:72:-3.15;1:73:-2.94;1:74:-3.26;1:77:-8.93;1:82:-4.83;1:86:-4.35;1:92:-3.87",
        "smiles": "COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@H]7C[C@@H](O)[C@@H](O[C@H]8CC[C@@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C([O-])OC4(C=C(C=O)C[C@H](O)[C@H]4/C=C/2C)C3=O)C[C@]1(C)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "demethylarginomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: demethylarginomycin",
            "MetaCyc: CPD-17166"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 177.2,
        "deltagerr": 2.15,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 423.451,
        "name": "demethylarginomycin",
        "notes": [
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            "EQU"
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        "pkb": "1:19:8.13;1:20:12.07;1:22:-0.76;1:24:4.19",
        "smiles": "CC(CCNC(N)=[NH2+])[C@H]([NH3+])C(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-O,O-dimethyl-N-deacetylisoipecoside aglycon",
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        "aliases": [
            "Name: 6,7-O,O-dimethyl-N-deacetylisoipecoside aglycon",
            "MetaCyc: CPD-14814"
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        "charge": 1,
        "comprised_of": null,
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        "deltagerr": 3.03,
        "formula": "C21H28NO6",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 390.455,
        "name": "6,7-O,O-dimethyl-N-deacetylisoipecoside aglycon",
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            "EQU"
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        "pka": "1:24:12.05",
        "pkb": "1:22:9.11;1:23:-7.36;1:24:-4.09;1:25:-5.13;1:26:-5.68;1:28:-4.61",
        "smiles": "C=C[C@@H]1[C@H](C[C@@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C(C(=O)OC)=CO[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,8-divinyl chlorophyll a",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8-divinyl chlorophyll a; 3,8-divinyl chlorophyll a (phytol)",
            "MetaCyc: CPD-18905"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd33531",
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        "linked_compound": null,
        "mass": 890.479,
        "name": "3,8-divinyl chlorophyll a",
        "notes": [
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        "pka": "1:51:12.58",
        "pkb": "1:60:-6.78;1:61:-8.22;1:62:-7.36",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(C=C)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=C3[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(=C2)N3~1)[C@@H](C(=O)OC)C5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "butanoyl-pyrrothine",
        "abstract_compound": null,
        "aliases": [
            "Name: butanoyl-pyrrothine",
            "MetaCyc: CPD-17936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -9.93,
        "deltagerr": 2.64,
        "formula": "C10H12N2O2S2",
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        "mass": 256.337,
        "name": "butanoyl-pyrrothine",
        "notes": [
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        "pka": "1:11:12.47",
        "pkb": "1:13:-9.62;1:14:-4.62",
        "smiles": "CCCC(=O)Nc1c2sscc-2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FR-008-VI",
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        "aliases": [
            "Name: FR-008-VI; candicidin VI",
            "MetaCyc: CPD-17191"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -357.81,
        "deltagerr": 5.42,
        "formula": "C59H84N2O17",
        "id": "cpd33533",
        "inchikey": "BLAWZADIXIZGSS-JSPLIQRGSA-N",
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        "mass": 1093.316,
        "name": "FR-008-VI",
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        "pka": "1:32:10.45;1:68:14.86;1:70:13.68;1:71:12.76;1:72:3.72;1:74:11.91",
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        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CCCC(O)CCCC(=O)CC(O)CC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-dehydro,23-deoxy-O-mycaminosyltylonolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-dehydro,23-deoxy-O-mycaminosyltylonolide; 20-hydroxy-5-O-mycaminosyltylactone",
            "MetaCyc: CPD-15946"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H54NO9",
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        "linked_compound": null,
        "mass": 584.769,
        "name": "20-dehydro,23-deoxy-O-mycaminosyltylonolide",
        "notes": [
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        "pka": "1:33:15.98;1:35:14.64;1:37:13.64;1:38:12.67",
        "pkb": "1:32:8.56;1:33:-2.38;1:34:-4.37;1:35:-2.97;1:37:-3.45;1:38:-3.78;1:39:-5.61;1:41:-4.92",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6DNM-NH3",
        "abstract_compound": null,
        "aliases": [
            "Name: 6DNM-NH3",
            "MetaCyc: CPD-20213"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20N3O3",
        "id": "cpd33535",
        "inchikey": "BJHHVEWRGQETER-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.374,
        "name": "6DNM-NH3",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:19:8.74;1:22:-1.67;1:23:-0.99;1:24:-5.52",
        "smiles": "Cc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4C(C[NH3+])CO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-6'-hydroxyferulate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-6'-hydroxyferulate",
            "MetaCyc: CPD-15073"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.26,
        "deltagerr": 1.42,
        "formula": "C10H9O5",
        "id": "cpd33536",
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        "is_cofactor": 0,
        "is_core": 0,
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        "mass": 209.178,
        "name": "(E)-6'-hydroxyferulate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.62;1:12:10.97;1:14:3.29",
        "pkb": "1:11:-5.68;1:12:-4.79;1:15:-4.88",
        "smiles": "COc1cc(/C=C/C(=O)[O-])c(O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2,2'-bipyrrole-5-methanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2,2'-bipyrrole-5-methanol; HBM",
            "MetaCyc: CPD-17011"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.15,
        "deltagerr": 1.25,
        "formula": "C9H10N2O2",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 178.19,
        "name": "4-hydroxy-2,2'-bipyrrole-5-methanol",
        "notes": [
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        "pka": "1:10:16.40;1:11:18.88;1:12:14.98;1:13:9.62",
        "pkb": "1:12:-2.99;1:13:-5.47",
        "smiles": "OCc1[nH]c(-c2ccc[nH]2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a mature peptidoglycan strand with GlcNAc terminus",
        "abstract_compound": null,
        "aliases": [
            "Name: a mature peptidoglycan strand with GlcNAc terminus",
            "MetaCyc: CPD-18805"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H60N7O20R",
        "id": "cpd33538",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a mature peptidoglycan strand with GlcNAc terminus",
        "notes": [
            "GC"
        ],
        "pka": "1:40:11.45;1:41:13.59;1:43:12.03;1:45:13.05;1:57:4.02;1:58:1.92;1:60:3.39",
        "pkb": "1:39:9.52",
        "smiles": "*C[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "norcraugsodine",
        "abstract_compound": null,
        "aliases": [
            "Name: norcraugsodine",
            "MetaCyc: CPD-19419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.39,
        "deltagerr": 3.76,
        "formula": "C15H15NO3",
        "id": "cpd33539",
        "inchikey": "ATVBRGIKCZGPSC-MHWRWJLKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.288,
        "name": "norcraugsodine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:9.02;1:18:12.45;1:19:10.25",
        "pkb": "1:16:6.57;1:17:-5.45;1:18:-6.31;1:19:-6.31",
        "smiles": "Oc1ccc(CC/N=C/c2ccc(O)c(O)c2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-kolavenyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-kolavenyl diphosphate; (2E)-3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate",
            "MetaCyc: CPD-20430"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -403.29,
        "deltagerr": 3.44,
        "formula": "C20H34O7P2",
        "id": "cpd33540",
        "inchikey": "LKJRXYMJDDAXEN-LZLHAIBVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 447.424,
        "name": "(+)-kolavenyl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:1.77;1:23:7.42;1:25:3.20",
        "pkb": "",
        "smiles": "CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10bS,4aR)-oxomaritinamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (10bS,4aR)-oxomaritinamine",
            "MetaCyc: CPD-19443"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd33541",
        "inchikey": "PYHUCQARENXJND-HZPDHXFCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.331,
        "name": "(10bS,4aR)-oxomaritinamine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.03;1:19:9.82",
        "pkb": "1:17:7.98;1:18:-7.99;1:19:-5.11;1:20:-5.40",
        "smiles": "COc1cc2c(cc1O)C[N@@H+]1CC[C@]23CCC(=O)C[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7beta-hydroxy-3-oxochol-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 7beta-hydroxy-3-oxochol-24-oyl-CoA",
            "MetaCyc: CPD-18831"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -818.67,
        "deltagerr": 8.03,
        "formula": "C45H68N7O19P3S",
        "id": "cpd33542",
        "inchikey": "DDGZATCAACOBPH-NAUAOZFASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1136.049,
        "name": "7beta-hydroxy-3-oxochol-24-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:57:12.61;1:60:0.92;1:62:5.94;1:63:0.83;1:65:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:57:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-bromopropanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-bromopropanesulfonate",
            "MetaCyc: CPD-19587"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H6BrO3S",
        "id": "cpd33543",
        "inchikey": "JSAYPSXBCDUDKB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.043,
        "name": "3-bromopropanesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:-1.50",
        "pkb": "",
        "smiles": "O=S(=O)([O-])CCCBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S,4S,5S)-hexane-1,2,3,4,5-pentol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S,5S)-hexane-1,2,3,4,5-pentol; L-fucitol",
            "MetaCyc: CPD-19828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -189.21,
        "deltagerr": 0.89,
        "formula": "C6H14O5",
        "id": "cpd33544",
        "inchikey": "SKCKOFZKJLZSFA-FSIIMWSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.174,
        "name": "(2R,3S,4S,5S)-hexane-1,2,3,4,5-pentol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.99;1:8:15.39;1:9:14.63;1:10:13.64;1:11:12.70",
        "pkb": "1:7:-2.97;1:8:-3.05;1:9:-3.52;1:10:-3.60;1:11:-3.64",
        "smiles": "C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selenoneine",
        "abstract_compound": null,
        "aliases": [
            "Name: selenoneine",
            "MetaCyc: CPD-17041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H15N3O2Se",
        "id": "cpd33545",
        "inchikey": "MTIQLELFQVCRSW-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.196,
        "name": "selenoneine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:11.47;1:11:9.99;1:14:2.87",
        "pkb": "",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c(=[Se])[nH]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-bimane-L-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-bimane-L-cysteinylglycine; [Cys-Gly]-S-bimane",
            "MetaCyc: CPD-21166"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.49,
        "deltagerr": 2.95,
        "formula": "C15H20N4O5S",
        "id": "cpd33546",
        "inchikey": "NVOVNYVIASUGKA-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.407,
        "name": "S-bimane-L-cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.96;1:21:3.48",
        "pkb": "1:16:8.05;1:22:-4.40;1:23:-5.08",
        "smiles": "Cc1c(C)n2c(CSC[C@H]([NH3+])C(=O)NCC(=O)[O-])c(C)c(=O)n2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10E)-nonadec-10-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E)-nonadec-10-enoate; trans-nonadecenoate",
            "MetaCyc: CPD-20394"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 302.64,
        "deltagerr": 1.51,
        "formula": "C19H35O2",
        "id": "cpd33547",
        "inchikey": "BBOWBNGUEWHNQZ-MDZDMXLPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.484,
        "name": "(10E)-nonadec-10-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:5.02",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C/CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-2,3,6-trideoxy-3-C-methyl-3-nitro-beta-L-arabino-hexopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-2,3,6-trideoxy-3-C-methyl-3-nitro-beta-L-arabino-hexopyranose",
            "MetaCyc: CPD-16429"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H25N3O15P2",
        "id": "cpd33548",
        "inchikey": "HIECTRYZGJFAGV-FMVYZHRWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.343,
        "name": "dTDP-2,3,6-trideoxy-3-C-methyl-3-nitro-beta-L-arabino-hexopyranose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.96;1:21:14.03;1:22:12.64;1:28:3.18;1:30:1.74",
        "pkb": "1:21:-3.24;1:22:-3.82;1:23:-5.06;1:32:-4.49;1:33:-3.97",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@](C)([N+](=O)[O-])[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-S-cysteinyldopaquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-S-cysteinyldopaquinone",
            "MetaCyc: CPD-20261"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.87,
        "deltagerr": 1.59,
        "formula": "C12H14N2O6S",
        "id": "cpd33549",
        "inchikey": "WZVBMYNCJXSJII-BQBZGAKWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.312,
        "name": "2-S-cysteinyldopaquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:17:1.40;1:19:2.13",
        "pkb": "1:13:9.53;1:14:8.84;1:15:-9.50",
        "smiles": "[NH3+][C@@H](CC1=C(SC[C@H]([NH3+])C(=O)[O-])C(=O)C(=O)C=C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-threo-dihydrosphingosine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-threo-dihydrosphingosine; D-threo-sphinganine",
            "MetaCyc: CPD-18488"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 331.41,
        "deltagerr": 1.34,
        "formula": "C18H40NO2",
        "id": "cpd33550",
        "inchikey": "OTKJDMGTUTTYMP-QZTJIDSGSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.519,
        "name": "D-threo-dihydrosphingosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.26;1:21:14.42",
        "pkb": "1:19:9.29;1:20:-2.78;1:21:-3.00",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferide 3-O-beta-D-glucopyranosyl-(1->2)-O-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferide 3-O-beta-D-glucopyranosyl-(1->2)-O-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside; kaempferide triglycoside",
            "MetaCyc: CPD-14960"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -562.16,
        "deltagerr": 5.79,
        "formula": "C34H41O20",
        "id": "cpd33551",
        "inchikey": "DYZZIAIGKSRPMS-JYTSTOSVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 770.694,
        "name": "kaempferide 3-O-beta-D-glucopyranosyl-(1->2)-O-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:7.97;1:37:6.38;1:40:14.48;1:42:14.00;1:43:13.56;1:44:12.89;1:45:12.40;1:46:11.91",
        "pkb": "1:36:-7.70;1:37:-6.40;1:40:-3.65;1:42:-3.68;1:43:-3.68;1:44:-3.69;1:45:-3.95;1:46:-3.95",
        "smiles": "COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,13-epoxylabda-14-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,13-epoxylabda-14-ene",
            "MetaCyc: CPD-20437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.08,
        "deltagerr": 6.51,
        "formula": "C20H34O",
        "id": "cpd33552",
        "inchikey": "YFIVBYGSVFHTOP-GCEZXHAWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "9,13-epoxylabda-14-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-4.24",
        "smiles": "C=CC1(C)CC[C@@]2(O1)C(C)CC[C@H]1C(C)(C)CCC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-acetyl-3-(2-methyl)butyryl-4-isovaleroyl-3'-laurate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-acetyl-3-(2-methyl)butyryl-4-isovaleroyl-3'-laurate",
            "MetaCyc: CPD-19123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 128.19,
        "deltagerr": 2.65,
        "formula": "C36H62O15",
        "id": "cpd33553",
        "inchikey": "IOLOYIOKSKTZEJ-JBZCSEOXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 734.877,
        "name": "sucrose-2-acetyl-3-(2-methyl)butyryl-4-isovaleroyl-3'-laurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:14.96;1:38:14.39;1:39:13.55;1:43:12.82",
        "pkb": "1:37:-2.98;1:38:-2.98;1:39:-3.46;1:40:-7.05;1:43:-3.70;1:46:-3.98;1:50:-4.60;1:51:-5.34",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)CC)[C@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7S)-(E)-hinokiresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (7S)-(E)-hinokiresinol; (7S)-trans-hinokiresinol",
            "MetaCyc: CPD-17606"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 167.43,
        "deltagerr": 1.6,
        "formula": "C17H16O2",
        "id": "cpd33554",
        "inchikey": "VEAUNWQYYMXIRB-ZRFDWSJLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.312,
        "name": "(7S)-(E)-hinokiresinol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.81;1:19:9.21",
        "pkb": "1:18:-5.95;1:19:-5.96",
        "smiles": "C=C[C@@H](/C=C/c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-2 (C24)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-2 (C24); IPC-B (C24); Ins-1-P-Cer(t18:0/24:0); inositol phosphoceramide B (C24); inositol-P-ceramide B (18:0/24:0); inositol-P-ceramide B (C24)",
            "MetaCyc: CPD-16377"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -461.4,
        "deltagerr": 3.65,
        "formula": "C48H95NO12P",
        "id": "cpd33555",
        "inchikey": "OBGQZGVSCDFIHI-UNBICIHQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 909.252,
        "name": "IPC-2 (C24)",
        "notes": [
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        "pka": "1:49:13.26;1:52:13.62;1:53:14.03;1:54:15.43;1:55:14.66;1:56:12.29;1:57:12.83;1:59:1.84",
        "pkb": "1:52:-3.44;1:53:-3.65;1:54:-3.65;1:55:-3.65;1:56:-3.67;1:57:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "wybutosine",
        "abstract_compound": null,
        "aliases": [
            "Name: wybutosine",
            "MetaCyc: CPD-15385"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -193.6,
        "deltagerr": 3.86,
        "formula": "C20H25N6O9",
        "id": "cpd33556",
        "inchikey": "ROVMBWBJUWSCLQ-CYVBZIEMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 493.452,
        "name": "wybutosine",
        "notes": [
            "GC"
        ],
        "pka": "1:23:13.18;1:27:14.79;1:28:13.96;1:29:12.38;1:32:3.17",
        "pkb": "1:21:2.24;1:22:-2.05;1:27:-2.98;1:28:-3.67;1:29:-3.85",
        "smiles": "COC(=O)NC(CCc1c(C)nc2n(C)c3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2,3-benzothiadiazole-7-carbothioic S-acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2,3-benzothiadiazole-7-carbothioic S-acid; 1,2,3-benzothiadiazole-7-carbothioic acid; acibenzolar",
            "MetaCyc: CPD-19221"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 25.14,
        "deltagerr": 3.45,
        "formula": "C7H3N2OS2",
        "id": "cpd33557",
        "inchikey": "CGIHPACLZJDCBQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 196.241,
        "name": "1,2,3-benzothiadiazole-7-carbothioic S-acid",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.23",
        "pkb": "1:8:-1.31",
        "smiles": "O=C([S-])c1cccc2nnsc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-N-methoxy-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-N-methoxy-tryptophan",
            "MetaCyc: CPD-17973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.59,
        "deltagerr": 1.35,
        "formula": "C12H14N2O3",
        "id": "cpd33558",
        "inchikey": "ZZKJLERBXNLMTR-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.254,
        "name": "9-N-methoxy-tryptophan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:2.28",
        "pkb": "1:13:9.36;1:17:-4.66",
        "smiles": "COn1cc(C[C@H]([NH3+])C(=O)[O-])c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-2-deoxy-D-mannitol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-2-deoxy-D-mannitol",
            "MetaCyc: CPD-16886"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -36.62,
        "deltagerr": 0.47,
        "formula": "C6H16NO5",
        "id": "cpd33559",
        "inchikey": "FQORWEQXRQVPBZ-KVTDHHQDSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.196,
        "name": "2-amino-2-deoxy-D-mannitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.25;1:9:15.91;1:10:13.81;1:11:12.80;1:12:14.68",
        "pkb": "1:7:8.61;1:8:-2.78;1:9:-2.97;1:10:-3.52;1:11:-3.47;1:12:-3.62",
        "smiles": "[NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-dihydroxy-2-methylbenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-dihydroxy-2-methylbenzene; 2,5-dihydroxytoluene; 2-methyl-1,4-benzenediol; 2-methylbenzene-1,4-diol; 2-methylhydroquinol; methyl-p-hydroquinol; p-toluquinol; toluquinol",
            "MetaCyc: CPD-16720"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.59,
        "deltagerr": 1.03,
        "formula": "C7H8O2",
        "id": "cpd33560",
        "inchikey": "CNHDIAIOKMXOLK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.139,
        "name": "1,4-dihydroxy-2-methylbenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.91;1:9:11.80",
        "pkb": "1:8:-5.89;1:9:-5.87",
        "smiles": "Cc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2,4-diaminopentanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2,4-diaminopentanedioate; 2,4-diaminoglutarate; alpha,gamma-diaminoglutarate",
            "MetaCyc: CPD-18972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.34,
        "deltagerr": 0.61,
        "formula": "C5H10N2O4",
        "id": "cpd33561",
        "inchikey": "LOPLXECQBMXEBQ-SCQFTWEKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.145,
        "name": "(2S)-2,4-diaminopentanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:1.60;1:10:2.36",
        "pkb": "1:6:9.49;1:7:7.75",
        "smiles": "[NH3+]C(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin C1",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin C1",
            "MetaCyc: CPD-19373"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -464.09,
        "deltagerr": 4.89,
        "formula": "C39H64N4O16",
        "id": "cpd33562",
        "inchikey": "ZOCXUHJGZXXIGQ-KIBZIUJTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 844.952,
        "name": "tunicamycin C1",
        "notes": [
            "GC"
        ],
        "pka": "1:40:11.92;1:41:12.41;1:42:9.70;1:49:13.10;1:50:14.58;1:51:14.02;1:53:13.47;1:54:12.77",
        "pkb": "1:49:-3.60;1:50:-3.63;1:51:-3.52;1:53:-3.67;1:54:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E)-tetradeca-9,11-dien-1-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E)-tetradeca-9,11-dien-1-yl acetate",
            "MetaCyc: CPD-17804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 252.76,
        "deltagerr": 1.33,
        "formula": "C16H28O2",
        "id": "cpd33563",
        "inchikey": "RFEQLTBBKNKGGJ-DEQVHDEQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.396,
        "name": "(9Z,11E)-tetradeca-9,11-dien-1-yl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-6.99",
        "smiles": "CC/C=C/C=C\\CCCCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sch210971",
        "abstract_compound": null,
        "aliases": [
            "Name: sch210971",
            "MetaCyc: CPD-18284"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -109.35,
        "deltagerr": 3.42,
        "formula": "C25H33NO6",
        "id": "cpd33564",
        "inchikey": "AVZATKWNGXCSDN-JNFXHYFKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.539,
        "name": "sch210971",
        "notes": [
            "GC"
        ],
        "pka": "1:17:14.81;1:26:11.68;1:28:4.82;1:30:3.37;1:32:13.83",
        "pkb": "1:28:-6.50;1:29:-1.12;1:32:-3.88",
        "smiles": "C/C=C(/C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C([O-])=C1/C(=O)N[C@H](C[C@](C)(O)C(=O)[O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ochrindole D",
        "abstract_compound": null,
        "aliases": [
            "Name: ochrindole D",
            "MetaCyc: CPD-16849"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 255.06,
        "deltagerr": 2.94,
        "formula": "C27H21N2O3",
        "id": "cpd33565",
        "inchikey": "JZRJQJYIPSFKHJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.482,
        "name": "ochrindole D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:15.03;1:29:16.67;1:32:6.06",
        "pkb": "1:30:-9.99;1:32:-5.08",
        "smiles": "CC(C)=CCC1=C(c2c[nH]c3ccccc23)C(=O)C([O-])=C(c2c[nH]c3ccccc23)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,9Z,12Z)-octadecatri-5,9,12-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,9Z,12Z)-octadecatri-5,9,12-enoate; (5Z,9Z,12Z)-octadecatri-5,9,12-enoic acid; pinolenate; pinolenic acid",
            "MetaCyc: CPD-14869"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 279.51,
        "deltagerr": 1.54,
        "formula": "C18H29O2",
        "id": "cpd33566",
        "inchikey": "HXQHFNIKBKZGRP-URPRIDOGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.426,
        "name": "(5Z,9Z,12Z)-octadecatri-5,9,12-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.92",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\CC/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate; 4S-hydroperoxy,17S-hydroxy-docosahexaenoate",
            "MetaCyc: CPD66-77"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.11,
        "deltagerr": 3.12,
        "formula": "C22H31O5",
        "id": "cpd33567",
        "inchikey": "ZKUDWLWHTKEJGJ-OSKNXYPTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:17.72;1:24:4.45;1:26:11.71",
        "pkb": "1:23:-1.61;1:26:-4.24;1:27:-5.10",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(glutathion-S-yl)-3-(4-nitrophenyl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(glutathion-S-yl)-3-(4-nitrophenyl)propanoate",
            "MetaCyc: CPD-21210"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H22N4O10S",
        "id": "cpd33568",
        "inchikey": "TUKINTUYICBBAJ-RFHHWMCGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.464,
        "name": "2-(glutathion-S-yl)-3-(4-nitrophenyl)propanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.30;1:22:12.00;1:26:3.90;1:29:1.79;1:31:3.18",
        "pkb": "1:20:9.31;1:24:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-alanine-p-nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanine-p-nitroanilide",
            "MetaCyc: CPD-21238"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N3O3",
        "id": "cpd33569",
        "inchikey": "PXFUDSMGEYRNNC-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.212,
        "name": "L-alanine-p-nitroanilide",
        "notes": [
            "GC"
        ],
        "pka": "1:11:12.41",
        "pkb": "1:10:8.23;1:13:-6.48",
        "smiles": "C[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-methyl-beta-L-arabinopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-methyl-beta-L-arabinopyranose",
            "MetaCyc: CPD-15093"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.88,
        "deltagerr": 0.5,
        "formula": "C6H12O5",
        "id": "cpd33570",
        "inchikey": "ZBDGHWFPLXXWRD-AZGQCCRYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "1-O-methyl-beta-L-arabinopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.40;1:8:14.82;1:9:12.25",
        "pkb": "1:7:-3.53;1:8:-3.67;1:9:-3.95;1:10:-4.03;1:11:-4.90",
        "smiles": "CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,8Z,12Z)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,8Z,12Z)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienal",
            "MetaCyc: CPD-20493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.06,
        "deltagerr": 1.63,
        "formula": "C20H32O2",
        "id": "cpd33571",
        "inchikey": "VEMIDANMYLCLBB-OTKPYNIXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "(4Z,8Z,12Z)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienal",
        "notes": [
            "GC"
        ],
        "pka": "1:4:19.61;1:8:17.91",
        "pkb": "1:21:-6.78;1:22:-7.45",
        "smiles": "CC(=O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E,7E)-dolabella-3,7-dien-18-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,7E)-dolabella-3,7-dien-18-ol",
            "MetaCyc: CPD-20109"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34O",
        "id": "cpd33572",
        "inchikey": "OEBBSSBZPLXOHC-HJHANVIFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "(3E,7E)-dolabella-3,7-dien-18-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.48",
        "pkb": "1:21:-0.84",
        "smiles": "C/C1=C\\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13E)-9xi-hydroxy-8a-labda-13-en-15-yl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E)-9xi-hydroxy-8a-labda-13-en-15-yl diphosphate; peregrinol diphosphate",
            "MetaCyc: CPD-20436"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -454.6,
        "deltagerr": 3.56,
        "formula": "C20H36O8P2",
        "id": "cpd33573",
        "inchikey": "BXBWAHVSCRSIHO-MYELECPLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.439,
        "name": "(13E)-9xi-hydroxy-8a-labda-13-en-15-yl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:1.78;1:24:7.42;1:26:3.20",
        "pkb": "1:21:0.33",
        "smiles": "C/C(=C\\COP(=O)([O-])OP(=O)([O-])O)CC[C@@]1(O)C(C)CC[C@H]2C(C)(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adhumulone",
        "abstract_compound": null,
        "aliases": [
            "Name: adhumulone",
            "MetaCyc: CPD-19791"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -74.51,
        "deltagerr": 2.77,
        "formula": "C21H28O5",
        "id": "cpd33574",
        "inchikey": "LDXMPKMQIKGJFN-OKKPIIHCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 361.457,
        "name": "adhumulone",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.43;1:24:6.26;1:26:12.90",
        "pkb": "1:22:-8.77;1:23:-7.40;1:24:-6.97;1:26:-4.24",
        "smiles": "CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C([O-])[C@](O)(CC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "labda-7,13(16),14-triene",
        "abstract_compound": null,
        "aliases": [
            "Name: labda-7,13(16),14-triene",
            "MetaCyc: CPD-20449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.34,
        "deltagerr": 3.6,
        "formula": "C20H32",
        "id": "cpd33575",
        "inchikey": "KRSHQVOXPYIJQR-CMKODMSKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "labda-7,13(16),14-triene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudinine",
        "abstract_compound": null,
        "aliases": [
            "Name: illudinine",
            "MetaCyc: CPD-20161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.34,
        "deltagerr": 2.84,
        "formula": "C15H14NO3",
        "id": "cpd33576",
        "inchikey": "RUKMJOPQKBQMHB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.28,
        "name": "illudinine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.31;1:19:2.68",
        "pkb": "1:16:6.29;1:17:-6.91",
        "smiles": "CC1(C)Cc2c(c(C(=O)[O-])c3ccncc3c2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4R,6R,8R)-2,4,6,8-tetramethylhexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,6R,8R)-2,4,6,8-tetramethylhexacosanoate; (2R,4R,6R,8R)-2,4,6,8-tetramethylhexacosanoic acid; C30 mycocerosate; C30 mycocerosic acid",
            "MetaCyc: CPD-18569"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 538.49,
        "deltagerr": 2.39,
        "formula": "C30H59O2",
        "id": "cpd33577",
        "inchikey": "WHWKFYHCPWFJGC-CXDXLJMYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.795,
        "name": "(2R,4R,6R,8R)-2,4,6,8-tetramethylhexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:5.07",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-isocomene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-isocomene",
            "MetaCyc: CPD-14798"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd33578",
        "inchikey": "KPKLYXVMHOVJJL-LKWLHFCZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "beta-isocomene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C[C@]2(C)CCCC23[C@H](C)CC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4'R)-10',11'-dihydroxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.04,12]dodecane]-'(12'),2,5,8',10'-pentaen-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4'R)-10',11'-dihydroxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.04,12]dodecane]-'(12'),2,5,8',10'-pentaen-4-one",
            "MetaCyc: CPD-20729"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H16NO3",
        "id": "cpd33579",
        "inchikey": "PVVIMBKSNYLULM-LLVKDONJSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.299,
        "name": "(4'R)-10',11'-dihydroxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.04,12]dodecane]-'(12'),2,5,8',10'-pentaen-4-one",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.64;1:20:9.39",
        "pkb": "1:17:8.48;1:18:-5.60;1:19:-6.30;1:20:-6.34",
        "smiles": "O=C1C=CC2(C=C1)C[C@H]1[NH2+]CCc3cc(O)c(O)c2c31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-2-(2-chloro-5-oxofuran-2-yl)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-2-(2-chloro-5-oxofuran-2-yl)acetate",
            "MetaCyc: CPD-18476"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -142.14,
        "deltagerr": 1.38,
        "formula": "C6H3Cl2O4",
        "id": "cpd33580",
        "inchikey": "SDQUHKGJIQHYHQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.993,
        "name": "2-chloro-2-(2-chloro-5-oxofuran-2-yl)acetate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:17.56;1:10:3.10",
        "pkb": "1:9:-6.87",
        "smiles": "O=C1C=CC(Cl)(C(Cl)C(=O)[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-idonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-idonate",
            "MetaCyc: CPD-14807"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.25,
        "deltagerr": 0.33,
        "formula": "C6H11O7",
        "id": "cpd33581",
        "inchikey": "RGHNJXZEOKUKBD-LECHCGJUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.149,
        "name": "D-idonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.09;1:8:15.87;1:9:12.59;1:10:14.22;1:11:13.36;1:13:3.39",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.65;1:10:-3.72;1:11:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(12E)-labda-8(17),12,14-triene",
        "abstract_compound": null,
        "aliases": [
            "Name: (12E)-labda-8(17),12,14-triene; 5alpha,9beta,10alpha-labda-8(17),12E,14-triene",
            "MetaCyc: CPD-20450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.64,
        "deltagerr": 4.24,
        "formula": "C20H32",
        "id": "cpd33582",
        "inchikey": "VJVMMXUPZGOBSN-DIUMXTPXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "(12E)-labda-8(17),12,14-triene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-octadecanoyl-sn-glycerol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-stearoyl-sn-glycerol 3-phosphate",
            "MetaCyc: CPD-17274"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -340.21,
        "deltagerr": 1.66,
        "formula": "C21H41O7P",
        "id": "cpd33583",
        "inchikey": "RPAOEHFOGLEBTJ-HXUWFJFHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.524,
        "name": "2-octadecanoyl-sn-glycerol 3-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.58;1:24:1.32;1:25:6.35",
        "pkb": "1:22:-2.98;1:23:-7.05",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carbapenem",
        "abstract_compound": null,
        "aliases": [
            "Name: carbapenem",
            "MetaCyc: CPD-15520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.39,
        "deltagerr": 2.6,
        "formula": "C6H7NO",
        "id": "cpd33584",
        "inchikey": "YZBQHRLRFGPBSL-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 109.127,
        "name": "carbapenem",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:-6.34",
        "smiles": "O=C1C[C@H]2CC=CN12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(behenoyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (behenoyl)adenylate; (docosanoyl)adenylate",
            "MetaCyc: CPD-18625"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.4,
        "deltagerr": 3.57,
        "formula": "C32H55N5O8P",
        "id": "cpd33585",
        "inchikey": "GSAWLIAMNVVWQN-FANUBLADSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.789,
        "name": "(behenoyl)adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:18.54;1:39:13.98;1:40:12.46;1:42:0.83",
        "pkb": "1:33:-6.38;1:34:3.94;1:35:-7.80;1:36:-1.06;1:39:-3.67;1:40:-3.85;1:44:-5.00",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylwelwitindolinone C isonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylwelwitindolinone C isonitrile",
            "MetaCyc: CPD-20815"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H22ClN2O2",
        "id": "cpd33586",
        "inchikey": "DAMVWBXLTCWNDH-YLBNWIERSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.873,
        "name": "N-methylwelwitindolinone C isonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.03;1:13:14.48;1:17:11.96",
        "pkb": "1:26:-9.08;1:27:-3.41",
        "smiles": "C#[N+][C@]12C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C(C)(C)[C@H]1C(=O)N(C)c3cccc2c31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-O-beta-D-malylglucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-O-beta-D-malylglucose; 1-O-malyl-beta-D-glucose",
            "MetaCyc: CPD-15286"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -219.8,
        "deltagerr": 0.59,
        "formula": "C10H15O10",
        "id": "cpd33587",
        "inchikey": "JNPIKEGPAFWHLI-RFSIWRIWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 295.222,
        "name": "1-O-beta-D-malylglucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.07;1:12:13.93;1:14:13.14;1:15:14.52;1:16:12.19;1:18:3.18",
        "pkb": "1:11:-2.98;1:12:-3.91;1:14:-3.65;1:15:-3.68;1:16:-3.96;1:19:-4.40",
        "smiles": "O=C(C[C@H](O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "SF2575",
        "abstract_compound": null,
        "aliases": [
            "Name: SF2575",
            "MetaCyc: CPD-19287"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -283.25,
        "deltagerr": 5.6,
        "formula": "C41H43NO14",
        "id": "cpd33588",
        "inchikey": "ATZURDHTTPSALK-LUPAPQLLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 775.805,
        "name": "SF2575",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:16.24;1:43:9.41;1:45:13.99;1:46:8.81;1:48:5.53;1:51:2.61",
        "pkb": "1:43:-5.20;1:45:-3.24;1:46:-5.85;1:48:-6.96;1:51:-8.22;1:53:-4.18",
        "smiles": "C/C=C(/C)C(=O)O[C@H]1[C@H](O)CC(c2ccc3c(c2O)C([O-])=C2C(=O)C4(OC)C(=O)/C(=C(/N)[O-])C(=O)[C@H](CC(=O)c5ccccc5O)C4CC2[C@@]3(C)OC)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-decanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-decanesulfonate; decane-1-sulfonate",
            "MetaCyc: CPD0-2546"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.82,
        "deltagerr": 1.09,
        "formula": "C10H21O3S",
        "id": "cpd33589",
        "inchikey": "KVGOXGQSTGQXDD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.334,
        "name": "1-decanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:-0.59",
        "pkb": "",
        "smiles": "CCCCCCCCCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2S)-1-amino-2-ethylcyclopropanecarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S)-1-amino-2-ethylcyclopropanecarboxylate; (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid; (1S,2S)-coronamate; (1S,2S)-coronamic acid",
            "MetaCyc: CPD-17526"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.22,
        "deltagerr": 1.71,
        "formula": "C6H11NO2",
        "id": "cpd33590",
        "inchikey": "RLHIWMRQDUCBDO-NJGYIYPDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.158,
        "name": "(1S,2S)-1-amino-2-ethylcyclopropanecarboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.47",
        "pkb": "1:7:9.40",
        "smiles": "CC[C@H]1C[C@@]1([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2Z-octadecenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2Z-octadecenoate",
            "MetaCyc: CPD-16711"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 281.48,
        "deltagerr": 1.42,
        "formula": "C18H33O2",
        "id": "cpd33591",
        "inchikey": "LKOVPWSSZFDYPG-MSUUIHNZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.457,
        "name": "2Z-octadecenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.83",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCC/C=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyldemethylphosphinothricin adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyldemethylphosphinothricin adenylate",
            "MetaCyc: CPD-18587"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22N6O11P2",
        "id": "cpd33592",
        "inchikey": "MRUAZLYBBXUWJU-OPYVMVOTSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.331,
        "name": "N-acetyldemethylphosphinothricin adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.99;1:24:13.98;1:25:12.63;1:27:1.28;1:30:0.78",
        "pkb": "1:18:4.92;1:19:-7.46;1:20:-1.06;1:24:-3.67;1:25:-3.85",
        "smiles": "CC(=O)N[C@@H](CC[PH](=O)[O-])C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA",
            "MetaCyc: CPD-21411"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -836.32,
        "deltagerr": 4.93,
        "formula": "C32H46N7O19P3S",
        "id": "cpd33593",
        "inchikey": "LWDSDRAPSKPQDI-NEIWHQIASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 957.732,
        "name": "3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:43:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-3-fumaramoyl-(S)-2,3-diaminopropanoyl-adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-3-fumaramoyl-(S)-2,3-diaminopropanoyl-adenylate",
            "MetaCyc: CPD-18313"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -337.06,
        "deltagerr": 3.34,
        "formula": "C17H23N8O10P",
        "id": "cpd33594",
        "inchikey": "BRXUGOGXBURKIP-FVGLCTJLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.39,
        "name": "N-3-fumaramoyl-(S)-2,3-diaminopropanoyl-adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:15.17;1:28:13.95;1:29:12.46;1:32:0.80",
        "pkb": "1:18:7.42;1:22:3.94;1:23:-7.46;1:24:-1.06;1:28:-3.67;1:29:-3.85",
        "smiles": "NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide 5'-phosphate; Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-methylcobamide 5'-phosphate",
            "MetaCyc: CPD-20854"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H86CoN13O18P2",
        "id": "cpd33595",
        "inchikey": "IZRURGIIFPXLHV-CXCINMATSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1410.304,
        "name": "Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:67:15.33;1:74:8.64;1:82:12.58;1:83:1.13;1:85:6.25;1:87:1.92",
        "pkb": "1:74:-5.62;1:78:-1.17;1:81:-0.56;1:82:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]6O)n6c[n+](c9cc(O)ccc96)[Co-3]753(C)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[aryl-carrier protein] group",
        "abstract_compound": null,
        "aliases": [
            "Name: [aryl-carrier protein] group; aryl-carrier protein",
            "MetaCyc: Aryl-Carrier-Protein-Group"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33596",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[aryl-carrier protein] group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(glutathion-S-yl)-2-methylbut-3-enal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(glutathion-S-yl)-2-methylbut-3-enal; 2-glutathionyl-2-methylbut-3-enal",
            "MetaCyc: CPD-19031"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -6.25,
        "deltagerr": 1.74,
        "formula": "C15H22N3O7S",
        "id": "cpd33597",
        "inchikey": "KTSZDHMDBQVCIB-WUAMPTBBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.415,
        "name": "2-(glutathion-S-yl)-2-methylbut-3-enal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:12.39;1:18:14.59;1:22:1.80;1:25:3.71",
        "pkb": "1:16:9.31;1:20:-1.83",
        "smiles": "C=CC(C)(C=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nickel (I) porphinoid",
        "abstract_compound": null,
        "aliases": [
            "Name: nickel (I) porphinoid; reduced coenzyme F430; reduced cofactor F430; reduced factor F430",
            "MetaCyc: CPD-17456"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H46N6NiO13",
        "id": "cpd33598",
        "inchikey": "CSIZETLYBMWYQA-KSSXDADGSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 902.566,
        "name": "nickel (I) porphinoid",
        "notes": [
            "GC"
        ],
        "pka": "1:43:15.85;1:48:10.74;1:53:3.63;1:55:4.25;1:57:3.22;1:59:4.66;1:61:3.94",
        "pkb": "1:50:-1.32",
        "smiles": "C[C@@]1(CC(N)=O)C2=[N+]3[C@@H](C[C@]45NC(=O)C[C@@]4(C)[C@H](CCC(=O)[O-])C4=[N+]5[Ni-3]35N3C(=C4)[C@@H](CC(=O)[O-])[C@H](CCC(=O)[O-])C3=C3C(=O)CC[C@@H]4C3=[N+]5C(C2)[C@H]4CC(=O)[O-])[C@H]1CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tripyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: tripyrrole",
            "MetaCyc: CPD-18929"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 27.7,
        "deltagerr": 6.18,
        "formula": "C24H24N3O4",
        "id": "cpd33599",
        "inchikey": "UGHFLNCLMPTZEQ-PZRYXVKFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.471,
        "name": "tripyrrole",
        "notes": [
            "GC"
        ],
        "pka": "1:25:18.11;1:26:10.90;1:27:11.58;1:28:4.17",
        "pkb": "1:30:-3.30;1:31:-2.69",
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\\NC(=O)C(CCC(=O)[O-])=C3C)c(C)c2C=C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-alpha-D-glucosyl trehalose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-alpha-D-glucosyl trehalose; O-alpha-D-glucopyranosyl-(1&harr,2)-alpha-D-glucopyranosyl-alpha-D-glucopyranoside; selaginose",
            "MetaCyc: CPD-16572"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.81,
        "deltagerr": 0.89,
        "formula": "C18H32O16",
        "id": "cpd33600",
        "inchikey": "ZZQBFMYCMRVZFG-CFCQXFMMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 504.441,
        "name": "2-O-alpha-D-glucosyl trehalose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.09;1:23:13.09;1:24:13.49;1:25:14.06;1:26:14.58;1:27:12.71;1:28:12.31;1:29:11.85",
        "pkb": "1:22:-3.65;1:23:-3.65;1:24:-3.65;1:25:-3.68;1:26:-3.68;1:27:-3.69;1:28:-3.95;1:29:-3.95",
        "smiles": "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "yersinopine",
        "abstract_compound": null,
        "aliases": [
            "Name: yersinopine",
            "MetaCyc: CPD-21435"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -183.93,
        "deltagerr": 2.2,
        "formula": "C13H19N4O6",
        "id": "cpd33601",
        "inchikey": "WLNNYKMTYVPSDL-IVNRZZHDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.316,
        "name": "yersinopine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.10;1:19:3.21;1:21:2.53;1:23:1.08",
        "pkb": "1:15:10.33;1:16:6.07;1:17:8.04",
        "smiles": "CC([NH2+][C@@H](CC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one; BPKae",
            "MetaCyc: CPD-15122"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.0,
        "deltagerr": 3.14,
        "formula": "C22H13O6",
        "id": "cpd33602",
        "inchikey": "ZSVFHCCTKLLREN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.333,
        "name": "2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one",
        "notes": [
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        ],
        "pka": "1:23:5.98;1:24:7.57;1:27:9.58",
        "pkb": "1:23:-8.10;1:24:-6.80;1:25:-7.45;1:26:-8.90;1:27:-3.91;1:28:-5.45",
        "smiles": "O=C(c1ccccc1)c1cccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-idopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-idopyranose",
            "MetaCyc: CPD-15757"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd33603",
        "inchikey": "WQZGKKKJIJFFOK-FDROIEKHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-D-idopyranose",
        "notes": [
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            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "armillaridin",
        "abstract_compound": null,
        "aliases": [
            "Name: armillaridin",
            "MetaCyc: CPD-20179"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -161.82,
        "deltagerr": 6.61,
        "formula": "C24H29ClO6",
        "id": "cpd33604",
        "inchikey": "QETHRCCHQRWBIJ-OXKPQTCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.942,
        "name": "armillaridin",
        "notes": [
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        ],
        "pka": "1:27:9.33;1:29:12.80",
        "pkb": "1:26:-5.95;1:27:-4.35;1:28:-7.15;1:29:-3.76;1:30:-4.87",
        "smiles": "COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-cis-undecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-cis-undecenoyl-CoA; 4Z-undecenoyl-CoA",
            "MetaCyc: CPD-15668"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -252.8,
        "deltagerr": 2.29,
        "formula": "C32H50N7O17P3S",
        "id": "cpd33605",
        "inchikey": "AFMMIIQKXQNEDN-NSDZGHCESA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.765,
        "name": "4-cis-undecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:42:-3.87",
        "smiles": "CCCCCC/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mesoheme",
        "abstract_compound": null,
        "aliases": [
            "Name: mesoheme",
            "MetaCyc: CPD-19712"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H34FeN4O4",
        "id": "cpd33606",
        "inchikey": "YZTICFPLOXKSQO-RGGAHWMASA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.514,
        "name": "mesoheme",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.46;1:41:4.07",
        "pkb": "",
        "smiles": "CCC1=C(C)C2=Cc3c(CC)c(C)c4n3[Fe-2]35n6c(c(C)c(CCC(=O)[O-])c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)[O-])=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine B",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine B",
            "MetaCyc: CPD-20778"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H32ClN2O",
        "id": "cpd33607",
        "inchikey": "ZKNLMQWVEKWDDY-PJYKFWTKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.997,
        "name": "ambiguine B",
        "notes": [
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        ],
        "pka": "1:8:16.25;1:22:19.18;1:29:15.55;1:30:12.24",
        "pkb": "1:30:-4.01",
        "smiles": "C#[N+][C@H]1[C@@](C)(C=C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c(C(C)(C)C=C)c(c34)[C@@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(alpha-D-glucopyranosyl)glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(alpha-D-glucopyranosyl)glycerol; 2-(alpha-D-glucosyl)glycerol; 2-O-(alpha-D-glucopyranosyl)glycerol",
            "MetaCyc: CPD-16855"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.04,
        "deltagerr": 0.45,
        "formula": "C9H18O8",
        "id": "cpd33608",
        "inchikey": "AQTKXCPRNZDOJU-ZEBDFXRSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.236,
        "name": "2-(alpha-D-glucopyranosyl)glycerol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.08;1:11:15.31;1:12:14.87;1:13:13.17;1:14:14.50;1:15:12.21",
        "pkb": "1:10:-2.97;1:11:-2.97;1:12:-2.98;1:13:-3.65;1:14:-3.68;1:15:-3.95;1:16:-4.09;1:17:-4.96",
        "smiles": "OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl (2R)-2-hydroxy-4-methylpentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl (2R)-2-hydroxy-4-methylpentanoate; ethyl-(R)-leucate; ethyl-D-leucate",
            "MetaCyc: CPD-18931"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.65,
        "deltagerr": 0.61,
        "formula": "C8H16O3",
        "id": "cpd33609",
        "inchikey": "QRHOWVDPHIXNEN-SSDOTTSWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.213,
        "name": "ethyl (2R)-2-hydroxy-4-methylpentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.70",
        "pkb": "1:9:-3.81;1:10:-7.39",
        "smiles": "CCOC(=O)[C@H](O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2Z)-5-amino-1-(3-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}oxiran-2-yl)pent-2-en-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2Z)-5-amino-1-(3-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}oxiran-2-yl)pent-2-en-1-ol",
            "MetaCyc: CPD-19929"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -16.92,
        "deltagerr": 3.85,
        "formula": "C12H20NO3",
        "id": "cpd33610",
        "inchikey": "GRYXHWYSURJTKX-PCYVOSHWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.295,
        "name": "(1S,2Z)-5-amino-1-(3-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}oxiran-2-yl)pent-2-en-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.74",
        "pkb": "1:13:10.17;1:14:-3.35;1:15:-4.59;1:16:-3.95",
        "smiles": "C/C=C/C1OC1C1OC1[C@@H](O)/C=C\\CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-bromoacetyl-beta-D-glucopyranosylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-bromoacetyl-beta-D-glucopyranosylamine",
            "MetaCyc: CPD-19578"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H14BrNO6",
        "id": "cpd33611",
        "inchikey": "WOSGOBKGQFRKCM-PNAXYBNRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.106,
        "name": "N-bromoacetyl-beta-D-glucopyranosylamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:10.87;1:11:14.90;1:13:12.97;1:14:14.25;1:15:11.75",
        "pkb": "1:11:-2.98;1:12:-3.93;1:13:-3.63;1:14:-3.52;1:15:-4.23;1:16:-4.80",
        "smiles": "O=C(CBr)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8-ethyl-12-methylbacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8-ethyl-12-methylbacteriochlorophyllide c",
            "MetaCyc: CPD-18858"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H34MgN4O4",
        "id": "cpd33612",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 586.972,
        "name": "(31R)-8-ethyl-12-methylbacteriochlorophyllide c",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.23;1:39:14.85;1:42:4.15",
        "pkb": "1:39:-2.86;1:40:-7.66",
        "smiles": "CCc1c(C)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c([C@@H](C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)[O-])C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[4-(5-methylhexanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [4-(5-methylhexanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
            "MetaCyc: CPD-19934"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -325.66,
        "deltagerr": 1.3,
        "formula": "C12H17O7P",
        "id": "cpd33613",
        "inchikey": "PRIZOUVQORUAFY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.236,
        "name": "[4-(5-methylhexanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:11.15;1:16:1.62;1:17:6.65",
        "pkb": "1:14:-7.11",
        "smiles": "CC(C)CCCC(=O)C1=C(COP(=O)([O-])[O-])COC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4R)-3-[(1R)-1-hydroxybutyl]-4-(hydroxymethyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-3-[(1R)-1-hydroxybutyl]-4-(hydroxymethyl)oxolan-2-one; IM-2",
            "MetaCyc: CPD-19915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -134.85,
        "deltagerr": 1.02,
        "formula": "C9H16O4",
        "id": "cpd33614",
        "inchikey": "QXCJMSMGYHDDLQ-BWZBUEFSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.223,
        "name": "(3R,4R)-3-[(1R)-1-hydroxybutyl]-4-(hydroxymethyl)oxolan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.45;1:11:14.60",
        "pkb": "1:10:-2.64;1:11:-2.94;1:12:-7.11",
        "smiles": "CCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylphosphinothricyl-L-alanyl-L-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylphosphinothricyl-L-alanyl-L-leucine",
            "MetaCyc: CPD-18590"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H28N3O7P",
        "id": "cpd33615",
        "inchikey": "WOYPKYHYWGAJEK-DRZSPHRISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.387,
        "name": "N-acetylphosphinothricyl-L-alanyl-L-leucine",
        "notes": [
            "GC"
        ],
        "pka": "1:17:12.94;1:18:12.38;1:19:14.23;1:23:3.94;1:25:2.01",
        "pkb": "1:20:-1.77;1:21:-4.08",
        "smiles": "CC(=O)N[C@@H](CCP(C)(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-O-phosphono-beta-D-ribofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-O-phosphono-beta-D-ribofuranose; beta-D-ribofuranose 5-phosphate; beta-D-ribose 5-phosphate",
            "MetaCyc: CPD-16551"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -295.52,
        "deltagerr": 0.32,
        "formula": "C5H9O8P",
        "id": "cpd33616",
        "inchikey": "KTVPXOYAKDPRHY-TXICZTDVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.095,
        "name": "5-O-phosphono-beta-D-ribofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:12.91;1:7:14.31;1:8:11.31;1:9:1.22;1:11:6.25",
        "pkb": "1:6:-3.68;1:7:-3.94;1:8:-4.39;1:13:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxy 3,6,7,3',4'-pentamethylquercetagetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxy 3,6,7,3',4'-pentamethylquercetagetin",
            "MetaCyc: CPD-14862"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -191.49,
        "deltagerr": 3.58,
        "formula": "C20H20O9",
        "id": "cpd33617",
        "inchikey": "AVIGOTPVCIAGID-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 404.373,
        "name": "2'-hydroxy 3,6,7,3',4'-pentamethylquercetagetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:8.65;1:22:7.68",
        "pkb": "1:21:-5.46;1:22:-5.59;1:24:-4.23;1:25:-4.65;1:26:-6.76;1:27:-4.98;1:28:-5.31;1:29:-5.72",
        "smiles": "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aspoquinolone A",
        "abstract_compound": null,
        "aliases": [
            "Name: aspoquinolone A",
            "MetaCyc: CPD-18303"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.64,
        "deltagerr": 3.61,
        "formula": "C27H31NO6",
        "id": "cpd33618",
        "inchikey": "AISVMTZASACEBH-RSVMIURYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.545,
        "name": "aspoquinolone A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:10.81;1:28:17.54;1:29:9.27;1:31:11.96",
        "pkb": "1:29:-5.39;1:30:-9.08;1:31:-4.14;1:32:-5.00;1:33:-3.87;1:34:-4.40",
        "smiles": "COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)OC(C)(C)[C@@H]5C[C@@H]54)c3O)NC(=O)[C@@H]2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-methyl-4-O-[alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-methyl-4-O-[alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
            "MetaCyc: CPD-18687"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.77,
        "deltagerr": 1.89,
        "formula": "C27H40O15",
        "id": "cpd33619",
        "inchikey": "GGHMVZUWLWTKEX-KBWADABYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 604.604,
        "name": "O-methyl-4-O-[alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:13.69;1:29:13.26;1:30:12.88;1:31:14.78;1:32:12.42;1:33:11.93",
        "pkb": "1:28:-3.61;1:29:-3.62;1:30:-3.62;1:31:-3.68;1:32:-3.95;1:33:-3.95;1:35:-3.96;1:37:-4.59",
        "smiles": "COC(=O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3O)[C@H]2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "roridan A",
        "abstract_compound": null,
        "aliases": [
            "Name: roridan A; roridin A",
            "MetaCyc: CPD-18597"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H42O8",
        "id": "cpd33620",
        "inchikey": "CSVXXRIFENAXTL-XTKBQGMSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.657,
        "name": "roridan A",
        "notes": [
            "GC"
        ],
        "pka": "1:31:14.47;1:34:13.15",
        "pkb": "1:31:-3.04;1:32:-7.98;1:33:-6.79;1:34:-3.60;1:35:-3.73;1:36:-4.72;1:37:-4.22",
        "smiles": "CC1=CC2OC3C[C@H]4OC(=O)/C=C\\C=C\\C([C@@H](C)O)OCC[C@@H](C)[C@H](O)C(=O)CC[C@@]2(CC1)[C@]4(C)C31CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudiolone",
        "abstract_compound": null,
        "aliases": [
            "Name: illudiolone",
            "MetaCyc: CPD-20158"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.32,
        "deltagerr": 3.41,
        "formula": "C14H22O3",
        "id": "cpd33621",
        "inchikey": "BGMMXBDKDVGHCD-JDBKDSLVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.326,
        "name": "illudiolone",
        "notes": [
            "GC"
        ],
        "pka": "1:15:18.23;1:17:13.04",
        "pkb": "1:15:-1.39;1:16:-8.08;1:17:-3.66",
        "smiles": "CC1(CO)C[C@H]2C(=O)[C@@](C)(O)[C@H]3CC[C@H]3[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-oxo candicinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-oxo candicinolide",
            "MetaCyc: CPD-17209"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -218.11,
        "deltagerr": 4.89,
        "formula": "C53H73NO13",
        "id": "cpd33622",
        "inchikey": "ADKZMEDCBQEYIF-YERMFOBOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 932.159,
        "name": "18-oxo candicinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:10.10;1:57:15.71;1:58:14.91;1:60:15.25;1:61:14.15;1:63:14.57;1:65:11.90",
        "pkb": "1:54:2.98;1:57:-2.72;1:58:-2.89;1:60:-2.80;1:61:-2.90;1:63:-3.00;1:65:-4.16",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O)CC2OC(O)(CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tomatidine galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: tomatidine galactoside",
            "MetaCyc: CPD-18641"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -191.57,
        "deltagerr": 10.91,
        "formula": "C33H56NO7",
        "id": "cpd33623",
        "inchikey": "JDRMNHOIHYWSFN-JFUMCEBXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 577.8,
        "name": "tomatidine galactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.03;1:36:13.20;1:37:14.42;1:38:12.21",
        "pkb": "1:34:9.54;1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:39:-4.07;1:40:-4.89;1:41:-5.87",
        "smiles": "C[C@H]1CC[C@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-acetamido-4,6-dideoxy-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-acetamido-4,6-dideoxy-D-glucose; N-acetylviosamine",
            "MetaCyc: CPD-14794"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd33624",
        "inchikey": "LMIZXKMXHCOVTQ-IANFNVNHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "4-acetamido-4,6-dideoxy-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:13.58;1:11:14.65;1:12:12.88;1:13:11.31",
        "pkb": "1:10:-1.34;1:11:-3.52;1:12:-3.93;1:13:-4.39;1:14:-4.50",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hexadecanoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadecanoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine; 12-NBD-PC",
            "MetaCyc: CPD-21244"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C43H78N5O11P",
        "id": "cpd33625",
        "inchikey": "JSLXHFOKSRVZJD-KXQOOQHDSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 870.074,
        "name": "1-hexadecanoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine",
        "notes": [
            "GC"
        ],
        "pka": "1:47:17.41;1:54:1.86",
        "pkb": "1:44:9.46;1:45:-4.58;1:46:-1.55;1:47:-6.74;1:49:-7.34;1:50:-9.05;1:59:-0.89",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC[NH2+]Cc1ccc(c2c1non2)N(=O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide; adenosyl factor III",
            "MetaCyc: CPD-20849"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H96CoN18O18P",
        "id": "cpd33626",
        "inchikey": "JPJSTPJZOJKNFM-KHWGXDHISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1567.542,
        "name": "Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-Cobeta-adenosylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:75:8.64;1:83:12.23;1:85:1.81;1:105:14.05;1:106:12.82",
        "pkb": "1:75:-5.62;1:83:-3.87;1:101:3.94;1:102:-7.46;1:103:-1.05;1:105:-3.63;1:106:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(O)ccc96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-6-nitrocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-6-nitrocatechol",
            "MetaCyc: CPD-18111"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H7NO4",
        "id": "cpd33627",
        "inchikey": "MQGZDMVKFBSAQP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.137,
        "name": "4-methyl-6-nitrocatechol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:11.16;1:10:7.46",
        "pkb": "1:9:-6.42;1:10:-7.00",
        "smiles": "Cc1cc(O)c(O)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25S)-26-oxocholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-26-oxocholesterol",
            "MetaCyc: CPD-19071"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.18,
        "deltagerr": 6.9,
        "formula": "C27H44O2",
        "id": "cpd33628",
        "inchikey": "JUGXQEJPWDYOJV-VICXTREFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.643,
        "name": "(25S)-26-oxocholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.08;1:29:18.20",
        "pkb": "1:28:-7.01;1:29:-1.40",
        "smiles": "C[C@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-1-benzopyran-4-one, 8-hydroxy-7-methoxy-2-phenyl-",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-benzopyran-4-one, 8-hydroxy-7-methoxy-2-phenyl-; 8-OH-7-OCH3-flavone; 8-hydroxy-7-methoxy-flavone; 8-hydroxy-7-methoxyflavone",
            "MetaCyc: CPD-15484"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -53.91,
        "deltagerr": 2.25,
        "formula": "C16H12O4",
        "id": "cpd33629",
        "inchikey": "YUFKWMXGTOJNRX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.268,
        "name": "4H-1-benzopyran-4-one, 8-hydroxy-7-methoxy-2-phenyl-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.53",
        "pkb": "1:17:-7.97;1:18:-5.49;1:19:-4.80;1:20:-5.56",
        "smiles": "COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C75 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C75 dolichol diphosphate; dolichol-15 diphosphate",
            "MetaCyc: CPD-17852"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1120.23,
        "deltagerr": 8.44,
        "formula": "C75H124O7P2",
        "id": "cpd33630",
        "inchikey": "SMDYLDFBSGFIAW-QETGZKJGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1198.74,
        "name": "C75 dolichol diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:76:1.78;1:77:7.42;1:79:3.22",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-epi-hapalindole E",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-hapalindole E",
            "MetaCyc: CPD-20804"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24ClN2",
        "id": "cpd33631",
        "inchikey": "YDULNPZFBCNCEE-CMWLGVBASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.879,
        "name": "12-epi-hapalindole E",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.76;1:20:18.31;1:24:16.65",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H](c2c[nH]c3ccccc23)[C@@H](C(=C)C)C[C@@H](Cl)[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-one",
            "MetaCyc: CPD-18138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.55,
        "deltagerr": 1.68,
        "formula": "C8H5NO",
        "id": "cpd33632",
        "inchikey": "FGFUBBNNYLNVLJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.134,
        "name": "indol-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-3.25",
        "smiles": "O=C1C=Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3,4-dihydroxy-2-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3,4-dihydroxy-2-oxobutanoate; 2-dehydro-D-erythronate; 2-dehydro-D-threonate",
            "MetaCyc: CPD-19883"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.68,
        "deltagerr": 0.23,
        "formula": "C4H5O5",
        "id": "cpd33633",
        "inchikey": "CODPBKJMVNZFKR-UWTATZPHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.08,
        "name": "(3R)-3,4-dihydroxy-2-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.44;1:6:12.76;1:8:2.61",
        "pkb": "1:5:-3.02;1:6:-3.94",
        "smiles": "O=C([O-])C(=O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10E,12Z)-10,12-hexadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z)-10,12-hexadecadienoate",
            "MetaCyc: CPD-16003"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 238.18,
        "deltagerr": 1.28,
        "formula": "C16H27O2",
        "id": "cpd33634",
        "inchikey": "POHNQQRJOMLPNT-SCFJQAPRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.388,
        "name": "(10E,12Z)-10,12-hexadecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:5.02",
        "pkb": "",
        "smiles": "CCC/C=C\\C=C\\CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-tetracosanoyl-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-tetracosanoyl-4-hydroxysphinganine; N-tetracosanoylphytosphingosine; cer2_24; ceramide B (C24); ceramide-2 (C24); ceramide-2 (phytosphingosine:N-C24:0)",
            "MetaCyc: CPD-16355"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 739.55,
        "deltagerr": 3.27,
        "formula": "C42H85NO4",
        "id": "cpd33635",
        "inchikey": "ZESJDNWGTANZCC-LFVSMIGWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.138,
        "name": "N-tetracosanoyl-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:13.26;1:44:15.12;1:45:14.44;1:47:16.72",
        "pkb": "1:44:-2.79;1:45:-3.17;1:46:-1.04;1:47:-3.44",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinolin-6-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: quinolin-6-ol",
            "MetaCyc: CPD-15129"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.52,
        "deltagerr": 1.15,
        "formula": "C9H7NO",
        "id": "cpd33636",
        "inchikey": "OVYWMEWYEJLIER-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.16,
        "name": "quinolin-6-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.73",
        "pkb": "1:10:4.66;1:11:-5.48",
        "smiles": "Oc1ccc2ncccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylbenzimidazolyl cobamide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylbenzimidazolyl cobamide 5'-phosphate; Coalpha-[alpha-(5-methylbenzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate",
            "MetaCyc: CPD-20839"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H97CoN18O20P2",
        "id": "cpd33637",
        "inchikey": "DJYJMCJLFQBTMA-RREDJJRCSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1643.533,
        "name": "5-methylbenzimidazolyl cobamide 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:82:12.29;1:83:0.93;1:85:6.27;1:87:1.12;1:110:12.90",
        "pkb": "1:82:-3.87;1:105:4.90;1:106:-7.46;1:107:-1.05;1:110:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)ccc96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hydroxy-3,5,7,11,13,15,17,19-octaoxohenicosanoyl-[acp]",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-hydroxy-3,5,7,11,13,15,17,19-octaoxohenicosanoyl-[acp]",
            "MetaCyc: CPD-15803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H50N3O18PR2S",
        "id": "cpd33638",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "9-hydroxy-3,5,7,11,13,15,17,19-octaoxohenicosanoyl-[acp]",
        "notes": [
            "GC"
        ],
        "pka": "1:9:8.30;1:10:11.93;1:11:9.34;1:12:15.33;1:15:12.54;1:16:8.79;1:53:1.87",
        "pkb": "1:36:7.36",
        "smiles": "*[NH2+][C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Pen",
        "abstract_compound": null,
        "aliases": [
            "Name: Pen; x-PEN-1:4",
            "MetaCyc: X-PEN-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33639",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Pen",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-3-methylhex-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-3-methylhex-3-enoate; trans-3-methyl-3-hexenoic acid",
            "MetaCyc: CPD-21077"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.66,
        "deltagerr": 0.55,
        "formula": "C7H11O2",
        "id": "cpd33640",
        "inchikey": "GBBXAKWLJDVDQY-GQCTYLIASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.163,
        "name": "(3E)-3-methylhex-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:5.00",
        "pkb": "",
        "smiles": "CC/C=C(\\C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "spirobrassinin",
        "abstract_compound": null,
        "aliases": [
            "Name: spirobrassinin",
            "MetaCyc: CPD-16850"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.53,
        "deltagerr": 3.86,
        "formula": "C11H10N2OS2",
        "id": "cpd33641",
        "inchikey": "FUHQSEOSBHASCH-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.325,
        "name": "spirobrassinin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:2.46",
        "pkb": "1:12:3.59;1:13:-0.00",
        "smiles": "CSC1=NC[C@]2(S1)C([O-])=[NH+]c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Deoxy-3'-adenosine monophosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxy-3'-adenosine monophosphate; 2'-deoxy-3'-adenylic acid; 2'-deoxy-3'AMP; 2'-deoxyadenosine 3'-monophosphate",
            "MetaCyc: CPD-15391"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -89.57,
        "deltagerr": 0.74,
        "formula": "C10H12N5O6P",
        "id": "cpd33642",
        "inchikey": "UEUPTUCWIHOIMK-RRKCRQDMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.208,
        "name": "2'-Deoxy-3'-adenosine monophosphate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:18.54;1:16:14.59;1:17:1.09;1:18:6.14",
        "pkb": "1:11:-6.37;1:12:3.93;1:13:-7.78;1:14:-1.03;1:16:-2.98;1:20:-4.98",
        "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lumazine",
        "abstract_compound": null,
        "aliases": [
            "Name: lumazine",
            "MetaCyc: CPD-15309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 19.23,
        "deltagerr": 0.78,
        "formula": "C6H4N4O2",
        "id": "cpd33643",
        "inchikey": "UYEUUXMDVNYCAM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.123,
        "name": "lumazine",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.14;1:12:12.55",
        "pkb": "1:7:3.23;1:8:-6.66;1:10:-9.00;1:11:-6.19;1:12:-8.72",
        "smiles": "Oc1nc(O)c2nccnc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(4-methyl)pentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(4-methyl)pentanoate",
            "MetaCyc: CPD-20287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -410.43,
        "deltagerr": 2.79,
        "formula": "C18H32O12",
        "id": "cpd33644",
        "inchikey": "PTNXUGZZJMQCSL-CYHMHYAYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.444,
        "name": "sucrose-2-(4-methyl)pentanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.10;1:20:14.62;1:21:14.19;1:23:13.36;1:24:13.80;1:25:12.71;1:26:11.99",
        "pkb": "1:19:-2.98;1:20:-2.98;1:21:-3.46;1:23:-3.65;1:24:-3.69;1:25:-3.69;1:26:-4.04;1:27:-4.39",
        "smiles": "CC(C)CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N8-bis(sinapoyl)-spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N8-bis(sinapoyl)-spermidine",
            "MetaCyc: CPD-17698"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 159.36,
        "deltagerr": 3.98,
        "formula": "C29H40N3O8",
        "id": "cpd33645",
        "inchikey": "PMOOGLRNGWRADJ-GFULKKFKSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.65,
        "name": "N1,N8-bis(sinapoyl)-spermidine",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:31:16.00;1:32:15.48;1:35:9.54;1:36:8.98",
        "pkb": "1:30:10.28;1:33:-0.02;1:34:-0.62;1:35:-5.42;1:36:-5.42;1:37:-4.91",
        "smiles": "COc1cc(/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-3-(phosphooxy)propyl 8-methyl-3-oxononanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxo-3-(phosphooxy)propyl 8-methyl-3-oxononanoate",
            "MetaCyc: CPD-19890"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -376.98,
        "deltagerr": 0.88,
        "formula": "C13H21O8P",
        "id": "cpd33646",
        "inchikey": "WVUQZUGRTYRNNL-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.278,
        "name": "2-oxo-3-(phosphooxy)propyl 8-methyl-3-oxononanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:10.04;1:9:15.82;1:17:1.19;1:19:6.22",
        "pkb": "1:14:-7.90;1:16:-6.99",
        "smiles": "CC(C)CCCCC(=O)CC(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bis(molybdenum cofactor)",
        "abstract_compound": null,
        "aliases": [
            "Name: bis(molybdenum cofactor); bis(molybdopterin)molybdenum; bis(molybdopterin)molybdenum cofactor; bis-MPT",
            "MetaCyc: CPD-15874"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H20MoN10O13P2S4",
        "id": "cpd33647",
        "inchikey": "IHRHKHANGAHFPM-BURDSJQCSA-F",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 894.565,
        "name": "bis(molybdenum cofactor)",
        "notes": [
            "GC"
        ],
        "pka": "1:15:7.55;1:18:0.97;1:19:5.92;1:39:8.13;1:42:1.53;1:43:6.50",
        "pkb": "1:14:0.23;1:38:-0.33",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo]4(=O)(SC5=C(S4)[C@@H]4Nc6c(nc(N)[nH]c6=O)N[C@@H]4O[C@@H]5COP(=O)([O-])[O-])S3)[C@@H](COP(=O)([O-])[O-])O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydrofolate diglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydrofolate diglutamate; 7,8-dihydropteroyl diglutamate",
            "MetaCyc: CPD-17109"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -216.1,
        "deltagerr": 3.37,
        "formula": "C24H25N8O9",
        "id": "cpd33648",
        "inchikey": "WZFWQRYNXSDFMH-GJZGRUSLSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 569.51,
        "name": "7,8-dihydrofolate diglutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:17.93;1:29:13.92;1:32:7.63;1:35:4.33;1:38:3.13;1:40:3.71",
        "pkb": "1:26:2.10;1:28:-0.17;1:31:-2.70",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteine",
            "MetaCyc: CPD-21119"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -110.9,
        "deltagerr": 0.95,
        "formula": "C8H17NO3S",
        "id": "cpd33649",
        "inchikey": "LAIIJHAXDJYLBE-AHXFUIDQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.287,
        "name": "S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.45;1:11:2.50",
        "pkb": "1:9:9.14;1:10:-2.60",
        "smiles": "CC(CO)C(C)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulforaphane",
        "abstract_compound": null,
        "aliases": [
            "Name: sulforaphane",
            "MetaCyc: CPD-19494"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NOS2",
        "id": "cpd33650",
        "inchikey": "SUVMJBTUFCVSAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.279,
        "name": "sulforaphane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:0.87;1:8:-7.87",
        "smiles": "CS(=O)CCCCN=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl 2-methyl-3-oxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl 2-methyl-3-oxopentanoate; pentanoic acid, 2-methyl-3-oxo-, ethyl ester",
            "MetaCyc: CPD-15915"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.83,
        "deltagerr": 0.65,
        "formula": "C8H14O3",
        "id": "cpd33651",
        "inchikey": "YXZUMIRYUCTIGL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.197,
        "name": "ethyl 2-methyl-3-oxopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:11.57",
        "pkb": "1:9:-7.95;1:10:-7.02",
        "smiles": "CCOC(=O)C(C)C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-aminonaphthalene-2-sulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-aminonaphthalene-2-sulfonate",
            "MetaCyc: CPD-21053"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.28,
        "deltagerr": 2.28,
        "formula": "C10H8NO3S",
        "id": "cpd33652",
        "inchikey": "SEMRCUIXRUXGJX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.238,
        "name": "6-aminonaphthalene-2-sulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:-1.89",
        "pkb": "1:11:3.83",
        "smiles": "Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3,4-diisovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3,4-diisovalerate",
            "MetaCyc: CPD-19024"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.79,
        "deltagerr": 1.45,
        "formula": "C22H38O13",
        "id": "cpd33653",
        "inchikey": "KKWBWWBKDSKQBN-POETZREFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.534,
        "name": "sucrose-3,4-diisovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:15.00;1:24:14.47;1:25:13.39;1:28:13.92;1:29:12.49;1:30:11.89",
        "pkb": "1:23:-2.98;1:24:-2.98;1:25:-3.46;1:28:-3.69;1:29:-3.97;1:30:-4.04;1:31:-4.11;1:34:-4.71",
        "smiles": "CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusicocca-2,10(14)-diene-8beta,16-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: fusicocca-2,10(14)-diene-8beta,16-diol",
            "MetaCyc: CPD-16827"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.63,
        "deltagerr": 4.02,
        "formula": "C20H32O2",
        "id": "cpd33654",
        "inchikey": "UREKQFMFIHKFME-HFEWRTIOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "fusicocca-2,10(14)-diene-8beta,16-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.09;1:22:19.77",
        "pkb": "1:21:-1.91;1:22:-0.69",
        "smiles": "CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)=C3C[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2-aminophenyl)amino]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2-aminophenyl)amino]-2-oxopropanoate",
            "MetaCyc: CPD-18546"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 21.66,
        "deltagerr": 1.09,
        "formula": "C9H9N2O3",
        "id": "cpd33655",
        "inchikey": "PMZXRQOQGVQMFD-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.182,
        "name": "3-[(2-aminophenyl)amino]-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.12;1:11:17.27;1:13:3.32",
        "pkb": "1:10:4.18;1:11:-0.44;1:12:-9.72",
        "smiles": "Nc1ccccc1NCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-allose-1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-allose-1-phosphate",
            "MetaCyc: CPD0-2636"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33656",
        "inchikey": "",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "beta-D-allose-1-phosphate",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CMP-7-O-acetyl-N-acetyl-beta-neuraminate",
        "abstract_compound": null,
        "aliases": [
            "Name: CMP-7-O-acetyl-N-acetyl-beta-neuraminate; CMP-N-acetyl-7-O-acetyl-beta-neuraminate",
            "MetaCyc: CPD-16881"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -647.73,
        "deltagerr": 3.07,
        "formula": "C22H31N4O17P",
        "id": "cpd33657",
        "inchikey": "SXXZZRFINHAESH-BFFRMRRTSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 654.477,
        "name": "CMP-7-O-acetyl-N-acetyl-beta-neuraminate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:12.87;1:30:14.54;1:31:13.38;1:32:13.96;1:33:12.33;1:34:2.92;1:37:1.41",
        "pkb": "1:25:4.14;1:30:-3.11;1:31:-3.53;1:32:-3.66;1:33:-3.79",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](OC(C)=O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethylbacteriochlorophyllide e",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethylbacteriochlorophyllide e",
            "MetaCyc: CPD-18879"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H34MgN4O5",
        "id": "cpd33658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.982,
        "name": "(31R)-8,12-diethylbacteriochlorophyllide e",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.17;1:41:14.85;1:44:4.10",
        "pkb": "1:40:-7.10;1:41:-2.86;1:42:-7.80",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(C=O)c5[nH]1~[Mg]41n4c(c([C@@H](C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0); M(IP)2C-2; M(IP)2C-B; inositol phosphomannosylinositol phosphoceramide B (C26)",
            "MetaCyc: CPD-16368"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -987.6,
        "deltagerr": 5.54,
        "formula": "C62H119NO25P2",
        "id": "cpd33659",
        "inchikey": "KMTRPPDJIYGURJ-UPSKFMFASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1340.561,
        "name": "Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:68:13.60;1:74:13.24;1:75:14.12;1:76:12.57;1:77:12.92;1:78:12.06;1:79:2.14;1:81:1.54",
        "pkb": "1:68:-3.68;1:74:-3.67;1:75:-3.67;1:76:-3.65;1:77:-3.67;1:78:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,20-dihydroxysugiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11,20-dihydroxysugiol",
            "MetaCyc: CPD-20270"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.13,
        "deltagerr": 3.72,
        "formula": "C20H28O4",
        "id": "cpd33660",
        "inchikey": "PUXJVXOVZKVJTD-MGPUTAFESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.439,
        "name": "11,20-dihydroxysugiol",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.00;1:21:15.00;1:23:8.27;1:24:11.75",
        "pkb": "1:21:-2.85;1:22:-7.48;1:23:-7.02;1:24:-6.39",
        "smiles": "CC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ap2A",
        "abstract_compound": null,
        "aliases": [
            "Name: Ap2A; adenosine-5'-diphospho-5'-adenosine; bis(5'-adenosyl) diphosphate; diadenosine 5',5'''-P1,P2-diphosphate; diadenosine 5',5'''-diphosphate; diadenosine 5',5'-diphosphate; diadenosine pyrophosphate",
            "MetaCyc: CPD-19513"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -219.98,
        "deltagerr": 1.25,
        "formula": "C20H24N10O13P2",
        "id": "cpd33661",
        "inchikey": "AKDJDUXNKGWGAZ-XPWFQUROSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 674.416,
        "name": "Ap2A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:1.86;1:38:2.30",
        "pkb": "1:23:5.23;1:24:4.62;1:25:-7.15;1:26:-7.76;1:27:-0.77;1:28:-2.33",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deacetylravidomycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: deacetylravidomycin E",
            "MetaCyc: CPD-18173"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -174.2,
        "deltagerr": 4.19,
        "formula": "C29H34NO8",
        "id": "cpd33662",
        "inchikey": "NYWSJGRLJALRTJ-YVTOXBEXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.589,
        "name": "deacetylravidomycin E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:8.29;1:32:13.88;1:33:13.17",
        "pkb": "1:30:8.90;1:31:-6.15;1:32:-3.44;1:33:-3.51;1:34:-7.12;1:35:-4.85;1:36:-5.33;1:37:-4.37",
        "smiles": "CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](O)[C@H]([NH+](C)C)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-tyvelose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-tyvelose",
            "MetaCyc: CPD-16416"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.01,
        "deltagerr": 0.26,
        "formula": "C6H12O4",
        "id": "cpd33663",
        "inchikey": "GNTQICZXQYZQNE-SRQIZXRXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "aldehydo-tyvelose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:8:15.55;1:9:13.40;1:10:14.17",
        "pkb": "1:7:-7.58;1:8:-3.01;1:9:-3.44;1:10:-3.18",
        "smiles": "C[C@@H](O)[C@@H](O)C[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-3-(hydroxymethyl)-benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-3-(hydroxymethyl)-benzoate; 4-hydroxy-3-(hydroxymethyl)-benzoic acid",
            "MetaCyc: CPD-18293"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -69.17,
        "deltagerr": 0.7,
        "formula": "C8H7O4",
        "id": "cpd33664",
        "inchikey": "QZCIFUSRAPIQJN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.141,
        "name": "4-hydroxy-3-(hydroxymethyl)-benzoate",
        "notes": [
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            "EQU"
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        "pka": "1:9:15.09;1:10:10.06;1:11:4.33",
        "pkb": "1:9:-3.03;1:10:-5.36",
        "smiles": "O=C([O-])c1ccc(O)c(CO)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "megalomicin B",
        "abstract_compound": null,
        "aliases": [
            "Name: megalomicin B; megalomycin B",
            "MetaCyc: CPD-14689"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H84N2O16",
        "id": "cpd33665",
        "inchikey": "WJOASKOPJZDBAH-FWWSWEGVSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.173,
        "name": "megalomicin B",
        "notes": [
            "GC"
        ],
        "pka": "1:51:13.97;1:52:12.52;1:53:13.51;1:55:14.59;1:56:13.03",
        "pkb": "1:47:8.70;1:48:9.30;1:51:-3.41;1:52:-3.75;1:53:-3.43;1:55:-3.33;1:56:-3.64",
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)[C@](C)(O[C@H]2C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-epoxygentisylquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-epoxygentisylquinone; phyllostine",
            "MetaCyc: CPD-16724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.01,
        "deltagerr": 2.31,
        "formula": "C7H6O4",
        "id": "cpd33666",
        "inchikey": "PLELZLHJHUZIGY-RQJHMYQMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.122,
        "name": "5,6-epoxygentisylquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.83;1:7:11.16;1:8:15.59",
        "pkb": "1:8:-2.84;1:9:-8.39;1:11:-4.32",
        "smiles": "O=C1C=C(CO)C(=O)[C@@H]2O[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-3-sulfanylhexan-1-ol-[Cys-Gly] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-3-sulfanylhexan-1-ol-[Cys-Gly] conjugate; S-(6-hydroxy-4-methylhexan-4-yl)-L-cysteinylglycine; [1-(2-hydroxyethyl)-1-methylbutyl]-S-L-cysteinylglycine",
            "MetaCyc: CPD-21107"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -139.66,
        "deltagerr": 1.21,
        "formula": "C12H24N2O4S",
        "id": "cpd33667",
        "inchikey": "FIKNGFBNGIHRJV-QHGLUPRGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.393,
        "name": "3-methyl-3-sulfanylhexan-1-ol-[Cys-Gly] conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.49;1:15:15.95;1:17:3.61",
        "pkb": "1:13:8.05;1:15:-2.39;1:18:-4.93",
        "smiles": "CCCC(C)(CCO)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ara4-Hyp",
        "abstract_compound": null,
        "aliases": [
            "Name: Ara4-Hyp; beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-hydroxyproline",
            "MetaCyc: CPD-15710"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -207.12,
        "deltagerr": 2.68,
        "formula": "C25H41NO19",
        "id": "cpd33668",
        "inchikey": "VITBALGZGDFDQY-FUTSBVMBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 659.594,
        "name": "Ara4-Hyp",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:14.77;1:31:13.97;1:32:12.08;1:33:12.99;1:34:13.38;1:35:12.61;1:36:1.15",
        "pkb": "1:26:10.51;1:30:-2.98;1:31:-3.68;1:32:-3.69;1:33:-3.69;1:34:-3.69;1:35:-3.95",
        "smiles": "O=C([O-])C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-2-O-sulfo-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-2-O-sulfo-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine",
            "MetaCyc: CPD-17713"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -555.8,
        "deltagerr": 2.87,
        "formula": "C12H16NO16S2",
        "id": "cpd33669",
        "inchikey": "GSYQGRODWXMUOO-GYBHJADLSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.375,
        "name": "4-deoxy-2-O-sulfo-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:8.80;1:14:14.66;1:15:13.74;1:16:13.17;1:18:2.64;1:19:11.69;1:20:-1.34;1:23:-2.13",
        "pkb": "1:14:-2.98;1:15:-3.49;1:16:-3.54;1:19:-4.24;1:20:-9.99",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](NS(=O)(=O)[O-])[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl-O-4-beta-D-GlcA-(1->4)-alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl-O-4-beta-D-GlcA-(1->4)-alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP; methyl-O-4-beta-D-glucuronosyl-(1->4)-alpha-D-galacturonosyl-(1->4)-beta-D-glucuronosyl-(1->4)-beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17889"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -741.11,
        "deltagerr": 7.73,
        "formula": "C80H127O27P",
        "id": "cpd33670",
        "inchikey": "STBSADYLIZFQTB-PLVREXAWSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1551.841,
        "name": "methyl-O-4-beta-D-GlcA-(1->4)-alpha-D-GalA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "notes": [
            "GC"
        ],
        "pka": "1:71:19.93;1:72:18.97;1:73:19.45;1:89:12.37;1:90:3.64;1:92:3.14;1:94:2.64;1:96:1.58",
        "pkb": "1:89:-3.96",
        "smiles": "CO[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O[C@H]2[C@@H](C(=O)[O-])O[C@H](O[C@@H]3[C@@H](C(=O)[O-])O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OP(=O)([O-])OCCC(C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trimethylhexacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trimethylhexacosanoate; 2,4,6-trimethylhexacosanoic acid; C29-mycolipanoate; C29-mycolipanoic acid",
            "MetaCyc: CPD-18568"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 516.81,
        "deltagerr": 2.31,
        "formula": "C29H57O2",
        "id": "cpd33671",
        "inchikey": "SZBIWBPFMWQSAU-KCHLEUMXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.768,
        "name": "2,4,6-trimethylhexacosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:5.04",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-methoxy-6'-chloroarmillane",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-methoxy-6'-chloroarmillane",
            "MetaCyc: CPD-20182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -221.73,
        "deltagerr": 6.63,
        "formula": "C24H33ClO7",
        "id": "cpd33672",
        "inchikey": "CDZOUKIQVOWDFN-DRCOUIQZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.973,
        "name": "5'-methoxy-6'-chloroarmillane",
        "notes": [
            "GC"
        ],
        "pka": "1:26:15.56;1:27:9.33;1:28:14.57;1:30:13.17",
        "pkb": "1:26:-2.67;1:27:-4.35;1:28:-3.01;1:29:-7.02;1:30:-3.59;1:31:-4.91",
        "smiles": "COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nannochelin A",
        "abstract_compound": null,
        "aliases": [
            "Name: nannochelin A",
            "MetaCyc: CPD-21044"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -331.36,
        "deltagerr": 3.86,
        "formula": "C38H47N4O13",
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        "inchikey": "PLSKKAXSAYSCJS-HTPZWQEUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 767.808,
        "name": "nannochelin A",
        "notes": [
            "GC"
        ],
        "pka": "1:39:11.76;1:40:12.29;1:50:3.58;1:51:13.61;1:52:8.48;1:53:9.08",
        "pkb": "1:43:-2.23;1:44:-2.89;1:51:-4.15;1:52:-5.52;1:53:-5.52",
        "smiles": "COC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)OC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid A (H. pylori)",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid A (H. pylori)",
            "MetaCyc: CPD-21366"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -669.78,
        "deltagerr": 6.19,
        "formula": "C80H151N2O19P",
        "id": "cpd33674",
        "inchikey": "UKDXHWFTFBBRAD-HRSSPGROSA-L",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1476.049,
        "name": "lipid A (H. pylori)",
        "notes": [
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        "pka": "1:81:11.92;1:82:12.39;1:83:14.88;1:90:13.34;1:91:12.86;1:92:14.23;1:93:1.17;1:94:6.24",
        "pkb": "1:83:-2.98;1:90:-3.63;1:91:-3.65;1:92:-3.52",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21017"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -31.07,
        "deltagerr": 1.56,
        "formula": "C13H27N2O2",
        "id": "cpd33675",
        "inchikey": "RXRUWPCTTOJXGQ-CSKARUKUSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.368,
        "name": "N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.71",
        "pkb": "1:14:9.57;1:16:-3.76;1:17:-5.51",
        "smiles": "CCCCCCC/C=C/C(=O)N(O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11H-dibenzo(b,E)(1,4)diazepin-11-one, 5,10-dihydro-4,6,8-trihydroxy-10-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 11H-dibenzo(b,E)(1,4)diazepin-11-one, 5,10-dihydro-4,6,8-trihydroxy-10-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-; BU-4664L; ECO-4601; TLN-4601; diazepinomicin",
            "MetaCyc: CPD-16632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 316.17,
        "deltagerr": 3.29,
        "formula": "C28H34N2O4",
        "id": "cpd33676",
        "inchikey": "SALVHVNECODMJP-GNUCVDFRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.588,
        "name": "11H-dibenzo(b,E)(1,4)diazepin-11-one, 5,10-dihydro-4,6,8-trihydroxy-10-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:31:10.69;1:32:8.88;1:33:9.52",
        "pkb": "1:29:0.73;1:31:-6.07;1:32:-6.11;1:33:-5.82;1:34:-3.02",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-dideoxy-2-acetamidino-beta-L-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-dideoxy-2-acetamidino-beta-L-galactose; L-FucNAm",
            "MetaCyc: CPD-15672"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -140.6,
        "deltagerr": 2.09,
        "formula": "C8H17N2O4",
        "id": "cpd33677",
        "inchikey": "XBSVYAGRRNCOLB-TZZNRFIBSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.233,
        "name": "2,6-dideoxy-2-acetamidino-beta-L-galactose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:13.03;1:12:14.47;1:13:11.74",
        "pkb": "1:9:10.54;1:11:-3.60;1:12:-3.51;1:13:-4.23;1:14:-5.55",
        "smiles": "CC(=[NH2+])N[C@@H]1[C@@H](O)O[C@@H](C)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isotrichotriol",
        "abstract_compound": null,
        "aliases": [
            "Name: isotrichotriol",
            "MetaCyc: CPD-18384"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.8,
        "deltagerr": 3.87,
        "formula": "C15H24O4",
        "id": "cpd33678",
        "inchikey": "WGOGDSNCSQGSSF-ZLMXSUKOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.352,
        "name": "isotrichotriol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.05;1:17:14.24;1:18:12.93",
        "pkb": "1:16:-3.20;1:17:-3.10;1:18:-3.68;1:19:-4.23",
        "smiles": "CC1=CC(O)[C@@](C)([C@@]2(C)CC(O)C(O)C23CO3)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22-hydroxy-docosanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 22-hydroxy-docosanoyl-CoA; 22-hydroxybehenoyl-CoA; 22-hydroxydocosanoyl-CoA; C22:0-omega-OH-CoA; omega-hydroxy behenoyl-CoA; omega-hydroxy-C22:0-CoA; omega-hydroxy-docosanoic acid--CoA; omega-hydroxy-docosanoyl-CoA; omega-hydroxy-docosanoyl-coenzyme A; omega-hydroxydocosanoyl-CoA; phellonoyl-CoA",
            "MetaCyc: CPD-14826"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -56.48,
        "deltagerr": 2.82,
        "formula": "C43H74N7O18P3S",
        "id": "cpd33679",
        "inchikey": "GREYPJUHRBULIJ-GNSUAQHMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1102.075,
        "name": "22-hydroxy-docosanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:12.61;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:54:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-sorbopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-sorbopyranose",
            "MetaCyc: CPD-15987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.56,
        "deltagerr": 0.43,
        "formula": "C6H12O6",
        "id": "cpd33680",
        "inchikey": "LKDRXBCSQODPBY-FSIIMWSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-L-sorbopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.41;1:8:13.57;1:9:15.07;1:10:12.64;1:11:10.29",
        "pkb": "1:7:-3.45;1:8:-3.53;1:9:-3.68;1:10:-4.03;1:11:-4.86;1:12:-4.38",
        "smiles": "OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(dimethylaminomethylidene)-2-oxo-4-phenylfuran-3-carbonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(dimethylaminomethylidene)-2-oxo-4-phenylfuran-3-carbonitrile; difunon; difunone",
            "MetaCyc: CPD-21286"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 5.72,
        "formula": "C14H12N2O2",
        "id": "cpd33681",
        "inchikey": "GWZYSXKZOOVIDP-XFXZXTDPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.261,
        "name": "5-(dimethylaminomethylidene)-2-oxo-4-phenylfuran-3-carbonitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-0.94",
        "smiles": "CN(C)/C=C1\\OC(=O)C(C#N)=C1c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MPIase",
        "abstract_compound": null,
        "aliases": [
            "Name: MPIase; membrane protein integrase",
            "MetaCyc: CPD-15878"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33682",
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        "is_cofactor": 0,
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        "mass": 10000000.0,
        "name": "MPIase",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a mature peptidoglycan with L,D cross-links (meso-diaminopimelate containing)",
        "abstract_compound": null,
        "aliases": [
            "Name: a mature peptidoglycan with L,D cross-links (meso-diaminopimelate containing)",
            "MetaCyc: CPD-17988"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C71H106N13O39R3",
        "id": "cpd33683",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a mature peptidoglycan with L,D cross-links (meso-diaminopimelate containing)",
        "notes": [
            "GC"
        ],
        "pka": "1:73:11.36;1:76:11.94;1:105:4.28;1:107:1.90;1:109:3.85;1:110:3.07;1:112:3.49",
        "pkb": "1:72:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]3NC(C)=O)[C@@H](CO)O[C@H](O*)[C@@H]2NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-arabino-1,4-lactone 5-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-arabino-1,4-lactone 5-phosphate",
            "MetaCyc: CPD-21383"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -391.86,
        "deltagerr": 1.07,
        "formula": "C5H7O8P",
        "id": "cpd33684",
        "inchikey": "BBDKIROTABXPPX-YVZJFKFKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.079,
        "name": "L-arabino-1,4-lactone 5-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.72;1:7:11.63;1:9:1.30;1:11:6.33",
        "pkb": "1:6:-3.73;1:7:-4.26;1:8:-7.45",
        "smiles": "O=C1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(mercaptomethyl)benzene",
        "abstract_compound": null,
        "aliases": [
            "Name: (mercaptomethyl)benzene; alpha-mercaptotoluene; benzyl mercaptan; benzyl thiol; benzylsulfane; phenylmethanethiol",
            "MetaCyc: CPD-21128"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 111.19,
        "deltagerr": 1.04,
        "formula": "C7H8S",
        "id": "cpd33685",
        "inchikey": "UENWRTRMUIOCKN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 124.2,
        "name": "(mercaptomethyl)benzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:9.93",
        "pkb": "",
        "smiles": "SCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,15-acetyl-deoxynivalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,15-acetyl-deoxynivalenol; 3,15-acetyldeoxynivalenol",
            "MetaCyc: CPD-18418"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O8",
        "id": "cpd33686",
        "inchikey": "RANGFOQREJPKIH-BPFFPJERSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.394,
        "name": "3,15-acetyl-deoxynivalenol",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.77",
        "pkb": "1:20:-6.86;1:21:-7.38;1:22:-6.31;1:23:-3.77;1:25:-3.93;1:27:-4.56",
        "smiles": "CC(=O)OC[C@@]12C(C=C(C)C(=O)[C@H]1O)OC1[C@H](OC(C)=O)C[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium; Ro 48-8701",
            "MetaCyc: CPD-19610"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 16.92,
        "deltagerr": 2.99,
        "formula": "C23H28BrFNO2",
        "id": "cpd33687",
        "inchikey": "CMYCCJYVZIMDFU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 449.382,
        "name": "6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:26:9.42;1:27:-7.66;1:28:-4.87",
        "smiles": "C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-O, N-dimethylnorbelladine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-O, N-dimethylnorbelladine",
            "MetaCyc: CPD-19450"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -23.88,
        "deltagerr": 2.27,
        "formula": "C17H22NO3",
        "id": "cpd33688",
        "inchikey": "FHNYYRUKKWUYDN-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.358,
        "name": "4'-O, N-dimethylnorbelladine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:10.43;1:20:9.77",
        "pkb": "1:18:8.67;1:19:-5.45;1:20:-5.11;1:21:-5.34",
        "smiles": "COc1ccc(C[NH+](C)CCc2ccc(O)cc2)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-cis,trans-nepetalactol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-cis,trans-nepetalactol",
            "MetaCyc: CPD-15030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.0,
        "deltagerr": 1.99,
        "formula": "C10H16O2",
        "id": "cpd33689",
        "inchikey": "OJGPEAXUHQRLNC-CEPLBNANSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.235,
        "name": "(+)-cis,trans-nepetalactol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:12.10",
        "pkb": "1:11:-4.07;1:12:-4.88",
        "smiles": "CC1=COC(O)[C@@H]2[C@@H](C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,4'-dimethylkaempferol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,4'-dimethylkaempferol; kaempferol 7,4'-dimethyl ether",
            "MetaCyc: CPD-14951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.0,
        "deltagerr": 2.52,
        "formula": "C17H14O6",
        "id": "cpd33690",
        "inchikey": "KZBAXKKOXPLOBX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.294,
        "name": "7,4'-dimethylkaempferol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:7.15;1:20:9.32",
        "pkb": "1:18:-6.45;1:19:-8.90;1:20:-3.86;1:21:-4.50;1:22:-5.03;1:23:-5.65",
        "smiles": "COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NBDZ",
        "abstract_compound": null,
        "aliases": [
            "Name: NBDZ; nitrobenzodiazepine",
            "MetaCyc: CPD0-2576"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33691",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "NBDZ",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylmercury-S-glutatione",
        "abstract_compound": null,
        "aliases": [
            "Name: methylmercury-S-glutatione",
            "MetaCyc: CPD-21194"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C11H18HgN3O6S",
        "id": "cpd33692",
        "inchikey": "GHPLIWIVVQUFQJ-USPAICOZSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.93,
        "name": "methylmercury-S-glutatione",
        "notes": [
            "GC"
        ],
        "pka": "1:12:14.18;1:13:11.97;1:16:3.32;1:19:1.41",
        "pkb": "1:11:9.31;1:14:-1.83",
        "smiles": "C[Hg]SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminopurine; 9H-purin-2-amine",
            "MetaCyc: CPD-15920"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.85,
        "deltagerr": 2.73,
        "formula": "C5H5N5",
        "id": "cpd33693",
        "inchikey": "MWBWWFOAEOYUST-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.128,
        "name": "2-aminopurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:17.51;1:9:10.54",
        "pkb": "1:6:-7.12;1:7:4.11;1:8:-0.28",
        "smiles": "Nc1ncc2nc[nH]c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-gulopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-gulopyranose; alpha-L-gulose",
            "MetaCyc: CPD-15624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd33694",
        "inchikey": "WQZGKKKJIJFFOK-BYIBVSMXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "alpha-L-gulopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 2-acetyl-3-lauroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 2-acetyl-3-lauroyl-3'-isovalerate; sucrose 2-acetyl-3-lauroyl-3'-isovaleric acid",
            "MetaCyc: CPD-19617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 76.99,
        "deltagerr": 2.1,
        "formula": "C31H54O14",
        "id": "cpd33695",
        "inchikey": "KTEHADXDEGSDBJ-FJWRFGQKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 650.759,
        "name": "sucrose 2-acetyl-3-lauroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:15.01;1:33:14.45;1:34:13.65;1:38:13.12;1:39:12.61",
        "pkb": "1:32:-2.98;1:33:-2.98;1:34:-3.46;1:38:-3.66;1:39:-3.70;1:41:-3.98;1:44:-4.60;1:45:-5.35",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-carboxy-3-deoxycarminomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-carboxy-3-deoxycarminomycin",
            "MetaCyc: CPD-15739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.77,
        "deltagerr": 6.41,
        "formula": "C27H29NO11",
        "id": "cpd33696",
        "inchikey": "MMYTYGXIKKVLES-SLBABESISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 543.526,
        "name": "10-carboxy-3-deoxycarminomycin",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:29:7.78;1:30:13.54;1:33:8.41;1:34:9.45;1:36:2.80;1:37:14.44",
        "pkb": "1:28:10.06;1:29:-5.65;1:30:-3.40;1:33:-5.68;1:34:-5.66;1:37:-3.23;1:38:-4.74",
        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2C1C(=O)[O-])C(=O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-geranylfarnesene",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-geranylfarnesene",
            "MetaCyc: CPD-20441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.81,
        "deltagerr": 2.73,
        "formula": "C25H40",
        "id": "cpd33697",
        "inchikey": "ZAENFYLULMRPFH-ITTVFDGXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.591,
        "name": "beta-geranylfarnesene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=CC(=C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-chloro-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-chloro-3-oxoadipate",
            "MetaCyc: CPD-19731"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -196.48,
        "deltagerr": 0.7,
        "formula": "C6H5ClO5",
        "id": "cpd33698",
        "inchikey": "AGYBQSPDIOHNKV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.555,
        "name": "5-chloro-3-oxoadipate",
        "notes": [
            "GC"
        ],
        "pka": "1:2:15.38;1:9:3.91;1:11:3.15",
        "pkb": "1:8:-7.57",
        "smiles": "O=C([O-])CC(=O)CC(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asperlicin",
        "abstract_compound": null,
        "aliases": [
            "Name: asperlicin",
            "MetaCyc: CPD-17096"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.08,
        "deltagerr": 5.05,
        "formula": "C31H29N5O4",
        "id": "cpd33699",
        "inchikey": "MGMRIOLWEROPJY-FPACPZPDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.601,
        "name": "Asperlicin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:17.82;1:23:18.67;1:33:14.32;1:40:12.89",
        "pkb": "1:32:0.13;1:34:4.95;1:37:-1.73;1:40:-3.71",
        "smiles": "CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-hydroxy-12-oxo-(9Z)-dodecenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxy-12-oxo-(9Z)-dodecenoate; 11-hydroxy-12-oxo-(9Z)-dodecenoic acid; 11-hydroxy-traumatin",
            "MetaCyc: CPD-19336"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 68.4,
        "deltagerr": 0.81,
        "formula": "C12H19O4",
        "id": "cpd33700",
        "inchikey": "DMYGZRAMOOAKJO-VURMDHGXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.28,
        "name": "11-hydroxy-12-oxo-(9Z)-dodecenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.27;1:16:4.99",
        "pkb": "1:13:-7.66;1:14:-3.56",
        "smiles": "O=CC(O)/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Glc-GalNAc-P-Glc-GalNAc-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Glc-GalNAc-P-Glc-GalNAc-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol; beta-D-glucosyl-(1->3)-(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-(1->6)-beta-D-glucosyl-(1->3)-(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-sn-glycerophospho-4-O-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19343"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -1773.64,
        "deltagerr": 11.05,
        "formula": "C102H168N4O48P5",
        "id": "cpd33701",
        "inchikey": "ALVUBZUFDVALLP-ROIUSTHESA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2373.316,
        "name": "Glc-GalNAc-P-Glc-GalNAc-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:103:12.21;1:105:11.72;1:106:12.69;1:128:1.86;1:130:1.51;1:132:1.08;1:134:3.21;1:135:2.27",
        "pkb": "",
        "smiles": "CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COP(=O)([O-])O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-oxomenaquinone-4",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-oxomenaquinone-4",
            "MetaCyc: CPD-21312"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 65.4,
        "deltagerr": 2.87,
        "formula": "C31H38O3",
        "id": "cpd33702",
        "inchikey": "KCXDJKXJUPBWBS-PUTDXGHDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.639,
        "name": "omega-oxomenaquinone-4",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:32:-4.17;1:33:-7.22;1:34:-9.16",
        "smiles": "CC1=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)C=O)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-4-sulfanylpentan-2-ol-[Cys] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-4-sulfanylpentan-2-ol-[Cys] conjugate; S-(4-hydroxy-2-methylpentan-2-yl)-L-cysteine",
            "MetaCyc: CPD-21121"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -112.51,
        "deltagerr": 0.97,
        "formula": "C9H19NO3S",
        "id": "cpd33703",
        "inchikey": "WQUSMKBSRKEEOG-MLWJPKLSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.314,
        "name": "4-methyl-4-sulfanylpentan-2-ol-[Cys] conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.62;1:12:2.56",
        "pkb": "1:10:9.13;1:11:-2.53",
        "smiles": "CC(O)CC(C)(C)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glucuronosyl-(4E)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glucuronosyl-(4E)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoate",
            "MetaCyc: CPD-21315"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -66.78,
        "deltagerr": 1.98,
        "formula": "C18H17O4",
        "id": "cpd33704",
        "inchikey": "BCNIZSHMXASUGF-YRNVUSSQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.33,
        "name": "D-glucuronosyl-(4E)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:4.03",
        "pkb": "1:21:-7.22;1:22:-9.16",
        "smiles": "CC1=C(C/C=C(\\C)CCC(=O)[O-])C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-6-hydrothymine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-6-hydrothymine",
            "MetaCyc: CPD-18014"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -24.11,
        "deltagerr": 0.93,
        "formula": "C5H8N2O3",
        "id": "cpd33705",
        "inchikey": "UIHWKXHRHOBLKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.13,
        "name": "5-hydroxy-6-hydrothymine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:18.81;1:7:11.36;1:10:12.96",
        "pkb": "1:9:-8.09;1:10:-3.84",
        "smiles": "CC1(O)CNC(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-amino-4-acetamido-2,4,6-trideoxy-beta-L-idopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-amino-4-acetamido-2,4,6-trideoxy-beta-L-idopyranose; UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-idosamine",
            "MetaCyc: CPD-18462"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -410.0,
        "deltagerr": 1.53,
        "formula": "C17H27N4O15P2",
        "id": "cpd33706",
        "inchikey": "FUUMLYWEEZBCQR-GOGQOHCTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.366,
        "name": "UDP-2-amino-4-acetamido-2,4,6-trideoxy-beta-L-idopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.19;1:20:9.75;1:24:13.63;1:25:14.25;1:26:12.79;1:29:3.18;1:31:1.74",
        "pkb": "1:18:8.74;1:24:-3.66;1:25:-3.35;1:26:-3.79",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mecetronium",
        "abstract_compound": null,
        "aliases": [
            "Name: Mecetronium; cetyldimethlethylammonium; ethylhexadecyldimethylammonium",
            "MetaCyc: CPD-21342"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 72.72,
        "deltagerr": 2.43,
        "formula": "C20H44N",
        "id": "cpd33707",
        "inchikey": "VCAVAURZPNANDQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.574,
        "name": "Mecetronium",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethylbacteriochlorophyll e",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethylbacteriochlorophyll e",
            "MetaCyc: CPD-18870"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C50H59MgN4O5",
        "id": "cpd33708",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.345,
        "name": "(31R)-8,12-diethylbacteriochlorophyll e",
        "notes": [
            "GC"
        ],
        "pka": "1:23:16.17;1:56:14.85",
        "pkb": "1:55:-7.30;1:56:-2.86;1:57:-7.87;1:58:-6.77",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(C=O)c5[nH]1~[Mg]41n4c(c([C@@H](C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8,12-diethyl-71,71-dihydroxybacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8,12-diethyl-71,71-dihydroxybacteriochlorophyllide c",
            "MetaCyc: CPD-19767"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H36MgN4O6",
        "id": "cpd33709",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 632.998,
        "name": "(31R)-8,12-diethyl-71,71-dihydroxybacteriochlorophyllide c",
        "notes": [
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        "pka": "1:11:16.18;1:40:14.88;1:43:4.11;1:44:13.72;1:45:11.73",
        "pkb": "1:40:-2.86;1:41:-7.66;1:44:-4.10;1:45:-4.10",
        "smiles": "CCc1c2c3n4c1C=c1c(CC)c(C(O)O)c5[nH]1~[Mg]41n4c(c([C@@H](C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MIPC-2 (C24",
        "abstract_compound": null,
        "aliases": [
            "Name: MIPC-2 (C24; MIPC-B (C24); Man-beta1-2-Ins-1-P-Cer(t18:0/24:0); mannosylinositol phosphoceramide B (C24); mannosylinositol phosphorylceramide B (18:0/24:0); mannosylinositol phosphorylceramide B (C24)",
            "MetaCyc: CPD-16390"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -619.88,
        "deltagerr": 4.43,
        "formula": "C54H105NO17P",
        "id": "cpd33710",
        "inchikey": "XALIYEYAGRETKK-YUUNQRIMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 1071.394,
        "name": "MIPC-2 (C24",
        "notes": [
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        "pka": "1:60:13.00;1:61:14.69;1:62:15.30;1:63:14.07;1:64:12.54;1:65:13.44;1:66:12.02;1:67:1.84",
        "pkb": "1:60:-3.65;1:61:-3.68;1:62:-3.65;1:63:-3.65;1:64:-3.65;1:65:-3.67;1:66:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-dehydrouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-dehydrouridine; uridine-5'-aldehyde",
            "MetaCyc: CPD-15245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.1,
        "deltagerr": 1.05,
        "formula": "C9H10N2O6",
        "id": "cpd33711",
        "inchikey": "FCMSQGXJQIDTCO-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.188,
        "name": "5'-dehydrouridine",
        "notes": [
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            "EQU"
        ],
        "pka": "1:4:17.77;1:10:9.70;1:14:14.01;1:15:12.58",
        "pkb": "1:12:-7.74;1:13:-5.40;1:14:-3.71;1:15:-3.79;1:17:-4.32",
        "smiles": "O=C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-methylpropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-methylpropanoate; 2-hydroxyisobutanoate; 2-hydroxyisobutyrate; 2-methyllactate",
            "MetaCyc: CPD-19014"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.13,
        "deltagerr": 0.36,
        "formula": "C4H7O3",
        "id": "cpd33712",
        "inchikey": "BWLBGMIXKSTLSX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 103.097,
        "name": "2-hydroxy-2-methylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:3.95;1:7:14.40",
        "pkb": "1:7:-3.74",
        "smiles": "CC(C)(O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl 2-(2-nitrophenoxy)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl 2-(2-nitrophenoxy)acetate",
            "MetaCyc: CPD0-2498"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H11NO5",
        "id": "cpd33713",
        "inchikey": "ULWPSRBTOBHBKT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.201,
        "name": "ethyl 2-(2-nitrophenoxy)acetate",
        "notes": [
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            "EQ"
        ],
        "pka": "",
        "pkb": "1:12:-7.43;1:16:-5.04",
        "smiles": "CCOC(=O)COc1ccccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O4,O5--dimethylthujaplicatin",
        "abstract_compound": null,
        "aliases": [
            "Name: O4,O5--dimethylthujaplicatin",
            "MetaCyc: CPD-17594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.98,
        "deltagerr": 3.66,
        "formula": "C22H26O7",
        "id": "cpd33714",
        "inchikey": "NQDCTUUMEFECTD-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.443,
        "name": "O4,O5--dimethylthujaplicatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:9.95",
        "pkb": "1:23:-5.10;1:24:-7.10;1:25:-4.78;1:26:-4.31;1:27:-5.66;1:28:-5.17",
        "smiles": "COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-alpha-D-altrose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-alpha-D-altrose",
            "MetaCyc: CPD-20461"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -673.08,
        "deltagerr": 3.7,
        "formula": "C16H23N5O16P2",
        "id": "cpd33715",
        "inchikey": "MVMSCBBUIHUTGJ-AVOXIQDMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 603.329,
        "name": "GDP-alpha-D-altrose",
        "notes": [
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        "pka": "1:20:10.15;1:23:13.22;1:24:13.98;1:25:14.81;1:26:12.58;1:27:12.02;1:30:3.18;1:32:1.73",
        "pkb": "1:23:-3.65;1:24:-3.67;1:25:-3.68;1:26:-3.85;1:27:-3.96",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-amino-2,4,5-trioxopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-amino-2,4,5-trioxopentanoate; 5-amino-2,4,5-trioxopentanoic acid",
            "MetaCyc: CPD-16804"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.02,
        "deltagerr": 0.82,
        "formula": "C5H4NO5",
        "id": "cpd33716",
        "inchikey": "AMHVRWYZYIMUFH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.09,
        "name": "5-amino-2,4,5-trioxopentanoate",
        "notes": [
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        "pka": "1:1:11.35;1:6:14.68;1:10:2.60",
        "pkb": "1:8:-9.93;1:9:-4.16",
        "smiles": "NC(=O)C(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-beta-D-arabinofuranosylguanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-beta-D-arabinofuranosylguanine",
            "MetaCyc: CPD-15142"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.8,
        "deltagerr": 2.75,
        "formula": "C10H13N5O5",
        "id": "cpd33717",
        "inchikey": "NYHBQMYGNKIUIF-PTSYZVBVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.243,
        "name": "9-beta-D-arabinofuranosylguanine",
        "notes": [
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        "pka": "1:14:10.16;1:16:14.78;1:17:13.89;1:18:12.46",
        "pkb": "1:11:-5.63;1:12:0.55;1:13:-2.54;1:16:-2.98;1:17:-3.67;1:18:-3.85;1:20:-4.74",
        "smiles": "Nc1nc2c(ncn2C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coelenterazine fcp",
        "abstract_compound": null,
        "aliases": [
            "Name: coelenterazine fcp",
            "MetaCyc: CPD-20228"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 48.61,
        "deltagerr": 3.16,
        "formula": "C25H24FN3O2",
        "id": "cpd33718",
        "inchikey": "OLXXULUJSSTXSP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 417.482,
        "name": "coelenterazine fcp",
        "notes": [
            "GC"
        ],
        "pka": "1:27:11.69;1:30:9.46",
        "pkb": "1:27:-4.48;1:28:-0.41;1:30:-5.97",
        "smiles": "O=c1c(Cc2ccc(F)cc2)nc2c(CC3CCCC3)[nH]c(-c3ccc(O)cc3)cn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nivalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: nivalenol",
            "MetaCyc: CPD-18427"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O7",
        "id": "cpd33719",
        "inchikey": "UKOTXHQERFPCBU-IVXSKODCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.319,
        "name": "nivalenol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.12;1:18:13.17;1:19:14.40;1:20:12.56",
        "pkb": "1:16:-2.84;1:17:-6.52;1:18:-3.63;1:19:-3.43;1:20:-3.77;1:21:-3.93;1:22:-4.57",
        "smiles": "CC1=CC2OC3[C@H](O)[C@@H](O)[C@@](C)(C34CO4)[C@@]2(CO)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans, 4-cis-undecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans, 4-cis-undecadienoyl-CoA; 2E, 4Z-undecadienoyl-CoA",
            "MetaCyc: CPD-15654"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -253.79,
        "deltagerr": 2.42,
        "formula": "C32H48N7O17P3S",
        "id": "cpd33720",
        "inchikey": "SZKPLUULGGERFD-NFPSBOAPSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 927.749,
        "name": "2-trans, 4-cis-undecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:42:-3.87",
        "smiles": "CCCCCC/C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1H-pyrrol-2-yl(carbonyl)-S-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1H-pyrrol-2-yl(carbonyl)-S-CoA",
            "MetaCyc: CPD-20580"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -742.42,
        "deltagerr": 3.94,
        "formula": "C26H35N8O17P3S",
        "id": "cpd33721",
        "inchikey": "AGVZEKVPTJUMGS-DJVIHCHSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 856.587,
        "name": "1H-pyrrol-2-yl(carbonyl)-S-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:36:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(phosphonooxymethyl)cyclohexanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(phosphonooxymethyl)cyclohexanone; 5-epi-valiolone 7-phosphate",
            "MetaCyc: CPD-18024"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -324.58,
        "deltagerr": 1.75,
        "formula": "C7H11O9P",
        "id": "cpd33722",
        "inchikey": "WBHJALJLPRKCBI-BNHYGAARSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.132,
        "name": "(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(phosphonooxymethyl)cyclohexanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:18.95;1:9:12.08;1:10:14.98;1:11:13.81;1:12:12.78;1:13:1.60;1:15:6.62",
        "pkb": "1:9:-3.96;1:10:-3.69;1:11:-3.72;1:12:-3.78",
        "smiles": "O=C1C[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetagetin 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetagetin 7-O-glucoside; quercetagritin",
            "MetaCyc: CPD-14908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -383.74,
        "deltagerr": 3.5,
        "formula": "C21H20O13",
        "id": "cpd33723",
        "inchikey": "IDTDRZPBDLMCLB-HSOQPIRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.373,
        "name": "quercetagetin 7-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:8.44;1:24:11.99;1:25:14.74;1:26:12.93;1:27:7.29;1:29:13.43;1:30:9.89;1:31:12.50",
        "pkb": "1:23:-6.74;1:24:-6.32;1:25:-5.42;1:26:-3.65;1:27:-6.78;1:29:-3.68;1:30:-4.04;1:31:-3.95",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudomonate C",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudomonate C; pseudomonic acid C",
            "MetaCyc: CPD-18977"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -229.0,
        "deltagerr": 1.91,
        "formula": "C26H43O8",
        "id": "cpd33724",
        "inchikey": "KKMHFUKZHJOMJL-WZLBZGCNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.621,
        "name": "pseudomonate C",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.20;1:29:4.83;1:31:14.72;1:32:13.11",
        "pkb": "1:27:-1.40;1:30:-6.81;1:31:-3.32;1:32:-3.58;1:34:-4.17",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nonyl-3-octyl-oxetan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nonyl-3-octyl-oxetan-2-one",
            "MetaCyc: CPD-19869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -44.32,
        "deltagerr": 1.61,
        "formula": "C20H38O2",
        "id": "cpd33725",
        "inchikey": "WKNLQRMGJHHPFV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.519,
        "name": "4-nonyl-3-octyl-oxetan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.11",
        "smiles": "CCCCCCCCCC1OC(=O)C1CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-methyloct-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-methyloct-3-enoate",
            "MetaCyc: CPD-21092"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.42,
        "deltagerr": 0.63,
        "formula": "C9H15O2",
        "id": "cpd33726",
        "inchikey": "GRTXIEYPSMTXPB-SOFGYWHQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 155.216,
        "name": "(E)-4-methyloct-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:5.10",
        "pkb": "",
        "smiles": "CCCC/C(C)=C/CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7Z)-10-methyl-hexadec-7-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z)-10-methyl-hexadec-7-enoate; (7Z)-10-methyl-hexadecenoate; (7Z)-10-methyl-hexadecenoic acid; cis-7-10-methyl-hexadecenoic acid",
            "MetaCyc: CPD-18002"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 260.85,
        "deltagerr": 1.28,
        "formula": "C17H31O2",
        "id": "cpd33727",
        "inchikey": "OEOQZQDQDCPYDB-FLIBITNWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.431,
        "name": "(7Z)-10-methyl-hexadec-7-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.89",
        "pkb": "",
        "smiles": "CCCCCCC(C)C/C=C\\CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzoyl-holothin",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoyl-holothin",
            "MetaCyc: CPD-17960"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.26,
        "deltagerr": 2.75,
        "formula": "C12H8N2O2S2",
        "id": "cpd33728",
        "inchikey": "LFCZGONOEIKIEO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.327,
        "name": "benzoyl-holothin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.74;1:14:13.74",
        "pkb": "1:15:-9.68;1:16:-5.26",
        "smiles": "O=C(Nc1c2sscc-2[nH]c1=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(thiophen-2-yl)-2H,3H,4H,6H,7H,7aH-cyclopenta[b]pyran-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(thiophen-2-yl)-2H,3H,4H,6H,7H,7aH-cyclopenta[b]pyran-6-one; chrycorin",
            "MetaCyc: CPD-18000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.5,
        "deltagerr": 2.33,
        "formula": "C12H12O2S",
        "id": "cpd33729",
        "inchikey": "FCVWHDAKNZMSON-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.286,
        "name": "5-(thiophen-2-yl)-2H,3H,4H,6H,7H,7aH-cyclopenta[b]pyran-6-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.35",
        "pkb": "1:13:-6.85;1:14:-4.18",
        "smiles": "O=C1CC2OCCCC2=C1c1cccs1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-acetamidopropyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-acetamidopropyl)phosphonate",
            "MetaCyc: CPD-19244"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.03,
        "deltagerr": 1.76,
        "formula": "C5H11NO4P",
        "id": "cpd33730",
        "inchikey": "MFEBGTGDWTZQCJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.12,
        "name": "(2-acetamidopropyl)phosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.19;1:8:8.29;1:10:1.81",
        "pkb": "1:7:-1.42",
        "smiles": "CC(=O)NCCCP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxy-6-methyl-benzimidazolyl methylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxy-6-methyl-benzimidazolyl methylcobamide; Coalpha-[alpha-(5-methoxy-6-methyl-benzimidazolyl)]-Cobeta-methylcobamide",
            "MetaCyc: CPD-20879"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C63H91CoN13O15P",
        "id": "cpd33731",
        "inchikey": "JXOWPVNAGUZHGY-WGSTWQSBSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1360.394,
        "name": "5-methoxy-6-methyl-benzimidazolyl methylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:63:16.03;1:69:15.30;1:76:14.50;1:84:12.58;1:86:1.82",
        "pkb": "1:76:-2.98;1:80:-0.94;1:82:-1.43;1:83:-0.44;1:84:-3.87",
        "smiles": "COc1cc2c(cc1C)n1c[n+]2[Co-3]234(C)N5C6=C(C)C7=[N+]2C(=CC2=[N+]3C(=C(C)C3=[N+]4[C@@](C)([C@H]5[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@H]1[C@@H]4O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassicicene E",
        "abstract_compound": null,
        "aliases": [
            "Name: brassicicene E",
            "MetaCyc: CPD-16834"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.02,
        "deltagerr": 3.96,
        "formula": "C23H34O7",
        "id": "cpd33732",
        "inchikey": "BXZRFNRVGCBGTM-AXOUVJFWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.517,
        "name": "brassicicene E",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:14.89;1:27:13.47;1:28:12.42",
        "pkb": "1:24:-6.90;1:25:-2.86;1:26:-7.62;1:27:-3.49;1:28:-3.91;1:29:-4.12",
        "smiles": "COCC1(O)CC[C@@H]2/C1=C\\[C@]1(O)C(=C(C(C)C)C(=O)[C@]1(C)OC(C)=O)CC(O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-methenyl-H4PteGlu3",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-methenyl-H4PteGlu3; 5,10-methenyl-THF tri-L-glutamate; 5,10-methenyltetrahydrofolate tri-L-glutamate; CH-THF tri-L-glutamate; N5-N10-CH-THF tri-L-glutamate; N5-N10-methenyltetrahydrofolate tri-L-glutamate; anhydroleucovorin tri-L-glutamate; methenyl-H4F tri-L-glutamate; methenyl-THF tri-L-glutamate; methenyl-tetrahydrofolate tri-L-glutamate",
            "MetaCyc: CPD-17112"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -310.96,
        "deltagerr": 3.76,
        "formula": "C30H32N9O12",
        "id": "cpd33733",
        "inchikey": "DARSOJGVXCLIQG-XWSJACJDSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 710.636,
        "name": "5,10-methenyl-H4PteGlu3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:13.62;1:34:14.16;1:37:7.22;1:42:4.38;1:47:3.83;1:49:2.90;1:51:3.39",
        "pkb": "",
        "smiles": "Nc1nc2c(c(=O)[nH]1)[N+]1=CN(c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-diapolycopen-4-al-4'-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-diapolycopen-4-al-4'-oate",
            "MetaCyc: CPD-20457"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.3,
        "deltagerr": 6.23,
        "formula": "C30H35O3",
        "id": "cpd33734",
        "inchikey": "HJBGYTGFYJLBGT-KEFRQDFBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.605,
        "name": "4,4'-diapolycopen-4-al-4'-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:33:4.71",
        "pkb": "1:31:-4.17",
        "smiles": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2:3,4-butadiene diepoxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2:3,4-butadiene diepoxide; 1,3-butadiene diepoxide; 2,2'-bioxirane; diepoxybutane; dioxybutadiene",
            "MetaCyc: CPD-20308"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.09,
        "deltagerr": 1.84,
        "formula": "C4H6O2",
        "id": "cpd33735",
        "inchikey": "ZFIVKAOQEXOYFY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 86.09,
        "name": "1,2:3,4-butadiene diepoxide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-3.90;1:6:-4.55",
        "smiles": "C1OC1C1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetyl-methanofuran e",
        "abstract_compound": null,
        "aliases": [
            "Name: acetyl-methanofuran e",
            "MetaCyc: CPD-17240"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -917.76,
        "deltagerr": 6.43,
        "formula": "C54H63N9O28",
        "id": "cpd33736",
        "inchikey": "IQNQHVCBNDLPPP-TZZWSZTESA-F",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1286.135,
        "name": "acetyl-methanofuran e",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:73:3.89;1:77:3.66;1:79:3.21;1:81:4.17;1:83:3.44;1:85:2.95;1:87:4.58;1:89:2.57",
        "pkb": "",
        "smiles": "CC(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC(NC(=O)CC(O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-perillyl alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-perillyl alcohol; (4R)-perillyl alcohol",
            "MetaCyc: CPD-17084"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 152.31,
        "deltagerr": 1.53,
        "formula": "C10H16O",
        "id": "cpd33737",
        "inchikey": "NDTYTMIUWGWIMO-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.236,
        "name": "(+)-perillyl alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.86",
        "pkb": "1:11:-1.99",
        "smiles": "C=C(C)[C@H]1CC=C(CO)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(glutathion-S-yl)-2-methylbut-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(glutathion-S-yl)-2-methylbut-3-enoate; 2-glutathionyl-2-methylbut-3-enoate",
            "MetaCyc: CPD-19032"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -68.1,
        "deltagerr": 1.71,
        "formula": "C15H21N3O8S",
        "id": "cpd33738",
        "inchikey": "GPWMCZLMCJWORL-KZGJKODISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.406,
        "name": "2-(glutathion-S-yl)-2-methylbut-3-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:14.58;1:18:12.37;1:21:3.37;1:24:1.79;1:26:4.11",
        "pkb": "1:16:9.31;1:19:-1.83",
        "smiles": "C=CC(C)(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-carbamimidamido-2-iminopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-carbamimidamido-2-iminopentanoate; iminoarginine",
            "MetaCyc: CPD-17095"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -82.52,
        "deltagerr": 2.91,
        "formula": "C6H13N4O2",
        "id": "cpd33739",
        "inchikey": "YWGYOCPWFDUKSA-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.194,
        "name": "5-carbamimidamido-2-iminopentanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:3.17",
        "pkb": "1:7:4.24;1:8:12.40;1:10:-0.52",
        "smiles": "NC(=[NH2+])NCCCC(=[NH2+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,16-dihydroxyhexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,16-dihydroxyhexadecanoate; 9,16-dihydroxypalmitate",
            "MetaCyc: CPD-17653"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 164.39,
        "deltagerr": 1.16,
        "formula": "C16H31O4",
        "id": "cpd33740",
        "inchikey": "XSIHTLJPWOWWPE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 287.418,
        "name": "9,16-dihydroxyhexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.84;1:18:18.48;1:19:4.62",
        "pkb": "1:17:-2.07;1:18:-1.20",
        "smiles": "O=C([O-])CCCCCCCC(O)CCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gliotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: gliotoxin",
            "MetaCyc: CPD-17052"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N2O4S2",
        "id": "cpd33741",
        "inchikey": "FIVPIPIDMRVLAY-HCNGEGHQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 326.385,
        "name": "gliotoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.81;1:17:14.41",
        "pkb": "1:16:-3.20;1:17:-3.18;1:18:-7.61",
        "smiles": "CN1C(=O)C23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@]1(CO)SS3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-mercapto-3-methylbutyl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-mercapto-3-methylbutyl acetate; 3-methyl-3-sulfanylbutyl acetate",
            "MetaCyc: CPD-21350"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 69.68,
        "deltagerr": 1.41,
        "formula": "C7H14O2S",
        "id": "cpd33742",
        "inchikey": "HEZWKNVLHZGPOE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.246,
        "name": "3-mercapto-3-methylbutyl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:9.97",
        "pkb": "1:8:-6.99",
        "smiles": "CC(=O)OCCC(C)(C)S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-aminopropyl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-aminopropyl)acetamide; N-acetyl-1,3-diaminopropane; N-acetyl-propane-1,3-diamine",
            "MetaCyc: CPD-21068"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -37.24,
        "deltagerr": 0.73,
        "formula": "C5H13N2O",
        "id": "cpd33743",
        "inchikey": "YFZBPSXRYCOKCW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.17,
        "name": "N-(3-aminopropyl)acetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.43",
        "pkb": "1:6:9.77;1:8:-1.45",
        "smiles": "CC(=O)NCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kynurate",
        "abstract_compound": null,
        "aliases": [
            "Name: kynurate; kynuric acid",
            "MetaCyc: CPD-21501"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.39,
        "deltagerr": 1.12,
        "formula": "C11H10NO4",
        "id": "cpd33744",
        "inchikey": "WREZIFMYXDIZJT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.204,
        "name": "kynurate",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.78;1:12:13.98;1:15:3.84",
        "pkb": "1:13:-4.51;1:14:-7.65",
        "smiles": "O=CNc1ccccc1C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydroxy-3,4,15-triacetoxyscirpenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydroxy-3,4,15-triacetoxyscirpenol; 7,8-dihydroxy-TAS; 7,8-dihydroxydiacetoxyscirpenol",
            "MetaCyc: CPD-18424"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28O10",
        "id": "cpd33745",
        "inchikey": "URJKZBKWIWMEQI-VMGHNTLZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.446,
        "name": "7,8-dihydroxy-3,4,15-triacetoxyscirpenol",
        "notes": [
            "GC"
        ],
        "pka": "1:25:14.68;1:26:13.25",
        "pkb": "1:22:-6.54;1:23:-7.49;1:24:-7.01;1:25:-3.41;1:26:-3.45;1:28:-3.93;1:31:-4.57",
        "smiles": "CC(=O)OC[C@@]12C(C=C(C)[C@@H](O)[C@H]1O)OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-isobutylbacteriochlorophyllide e",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-isobutylbacteriochlorophyllide e",
            "MetaCyc: CPD-18881"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H38MgN4O5",
        "id": "cpd33746",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 643.036,
        "name": "12-ethyl-8-isobutylbacteriochlorophyllide e",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.17;1:43:14.85;1:46:4.10",
        "pkb": "1:42:-7.10;1:43:-2.86;1:44:-7.80",
        "smiles": "CCc1c2c3n4c1C=c1c(CC(C)C)c(C=O)c5[nH]1~[Mg]41n4c(c(C(C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hemanthamine",
        "abstract_compound": null,
        "aliases": [
            "Name: hemanthamine",
            "MetaCyc: CPD-19429"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H20NO4",
        "id": "cpd33747",
        "inchikey": "YGPRSGKVLATIHT-BEMMVCDISA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.341,
        "name": "hemanthamine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.13",
        "pkb": "1:18:8.48;1:19:-3.18;1:20:-4.43;1:21:-6.23;1:22:-5.40",
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](C[C@H]2O)[C@H]3C1)OCO5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-alanine; NN-acetylalanine",
            "MetaCyc: CPD-20331"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -38.43,
        "deltagerr": 0.48,
        "formula": "C5H8NO3",
        "id": "cpd33748",
        "inchikey": "KTHDTJVBEPMMGL-VKHMYHEASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.123,
        "name": "N-acetyl-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.63;1:9:3.89",
        "pkb": "1:7:-1.96",
        "smiles": "CC(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-GlcA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-GlcA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP; beta-D-glucuronosyl-(1->4)-beta-D-glucuronosyl-(1->4)-beta-D-glucosyl-(C55 omega-saturated dolichyl phosphate)",
            "MetaCyc: CPD-17891"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -554.06,
        "deltagerr": 6.58,
        "formula": "C73H118O21P",
        "id": "cpd33749",
        "inchikey": "RQLSKGGBUZXVIW-IIPSEDLMSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1362.696,
        "name": "beta-D-GlcA-(1->4)-beta-D-GlcA-(1->4)-beta-D-Glc-DolP",
        "notes": [
            "GC"
        ],
        "pka": "1:67:19.97;1:68:19.33;1:79:12.85;1:80:12.37;1:81:11.90;1:82:2.83;1:84:3.46;1:86:1.59",
        "pkb": "1:79:-3.95;1:80:-3.95;1:81:-3.96",
        "smiles": "C/C(=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cilofungin",
        "abstract_compound": null,
        "aliases": [
            "Name: cilofungin",
            "MetaCyc: CPD-17734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 178.78,
        "deltagerr": 6.75,
        "formula": "C49H71N7O17",
        "id": "cpd33750",
        "inchikey": "ZKZKCEAHVFVZDJ-MTUMARHDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1030.137,
        "name": "cilofungin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:11.36;1:52:11.70;1:53:12.09;1:54:10.95;1:59:9.45;1:63:14.68;1:64:13.34;1:68:12.54",
        "pkb": "1:59:-5.96;1:63:-3.48;1:64:-3.55;1:68:-3.78",
        "smiles": "CCCCCCCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-octanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-octanone",
            "MetaCyc: CPD-18988"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 130.97,
        "deltagerr": 0.58,
        "formula": "C8H16O",
        "id": "cpd33751",
        "inchikey": "ZPVFWPFBNIEHGJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.214,
        "name": "2-octanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.64",
        "pkb": "1:9:-7.27",
        "smiles": "CCCCCCC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydroilludin M",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydroilludin M",
            "MetaCyc: CPD-20151"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -49.47,
        "deltagerr": 4.08,
        "formula": "C15H22O3",
        "id": "cpd33752",
        "inchikey": "MBTBAQPUVNSQEB-BZPMIXESSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.337,
        "name": "dihydroilludin M",
        "notes": [
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        ],
        "pka": "1:16:13.07;1:17:14.65;1:18:13.96",
        "pkb": "1:16:-3.52;1:17:-3.23;1:18:-3.46",
        "smiles": "CC1=C2C(=CC(C)(C)[C@@H]2O)[C@@H](O)[C@](C)(O)C12CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylpentanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylpentanoyl-CoA; 3-methylvaleryl-CoA",
            "MetaCyc: CPD-20279"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -781.16,
        "deltagerr": 3.59,
        "formula": "C27H42N7O17P3S",
        "id": "cpd33753",
        "inchikey": "MJSAQAWCQFOQKK-SNIDVWGTSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 861.647,
        "name": "3-methylpentanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "CCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chloroeremomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: chloroeremomycin",
            "MetaCyc: CPD-14693"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C73H90Cl2N10O26",
        "id": "cpd33754",
        "inchikey": "XJHXLMVKYIVZTE-ONDPZZHOSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1594.471,
        "name": "chloroeremomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:82:10.11;1:87:9.75;1:88:10.57;1:89:13.70;1:102:2.98",
        "pkb": "1:77:8.33;1:78:9.38;1:79:8.86;1:87:-5.68;1:88:-6.08;1:89:-5.80",
        "smiles": "C[NH2+][C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)([NH3+])[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,5R)-4,5,6-trihydroxy-2-iminohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5R)-4,5,6-trihydroxy-2-iminohexanoate",
            "MetaCyc: CPD-16810"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -204.12,
        "deltagerr": 1.59,
        "formula": "C6H11NO5",
        "id": "cpd33755",
        "inchikey": "LHJBIZHHMPOXFL-CRCLSJGQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.149,
        "name": "(4S,5R)-4,5,6-trihydroxy-2-iminohexanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.81;1:9:14.78;1:10:13.31;1:12:3.94",
        "pkb": "1:7:2.95;1:8:-2.97;1:9:-3.24;1:10:-3.49",
        "smiles": "[NH2+]=C(C[C@H](O)[C@H](O)CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyadonixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyadonixanthin",
            "MetaCyc: CPD-17662"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 594.04,
        "deltagerr": 5.06,
        "formula": "C40H54O4",
        "id": "cpd33756",
        "inchikey": "GCRJKTDIGQEUQY-BNIOOLKBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.864,
        "name": "2-hydroxyadonixanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:18.91;1:43:12.37;1:44:14.35",
        "pkb": "1:41:-1.09;1:42:-5.76;1:43:-3.94;1:44:-3.45",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)[C@H](O)C2(C)C)C(C)(C)CC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guaiacol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: guaiacol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside; guaiacol beta-primeveroside; guaiacol-GX",
            "MetaCyc: CPD-19216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.13,
        "deltagerr": 1.89,
        "formula": "C18H26O11",
        "id": "cpd33757",
        "inchikey": "UHMXFZORPWLGAS-LRVDSYOPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.397,
        "name": "guaiacol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:15.08;1:20:13.59;1:21:14.51;1:22:13.06;1:23:12.46;1:24:11.92",
        "pkb": "1:19:-3.53;1:20:-3.67;1:21:-3.65;1:22:-3.68;1:23:-3.95;1:24:-3.95;1:26:-4.05;1:27:-4.92",
        "smiles": "COc1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-di-O-(beta-glucopyranosyl) cyanidin 6\"-O-4,6\"'-O-1-cyclic malate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-di-O-(beta-glucopyranosyl) cyanidin 6\"-O-4,6\"'-O-1-cyclic malate",
            "MetaCyc: CPD-15295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H32O19",
        "id": "cpd33758",
        "inchikey": "QFZHDMKCXNVVKG-IARMHKLFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 708.582,
        "name": "3,5-di-O-(beta-glucopyranosyl) cyanidin 6\"-O-4,6\"'-O-1-cyclic malate",
        "notes": [
            "GC"
        ],
        "pka": "1:32:6.65;1:33:7.99;1:34:11.41;1:35:12.80;1:39:14.21;1:40:13.64;1:41:12.37;1:42:11.96",
        "pkb": "1:32:-5.92;1:33:-6.39;1:34:-6.34;1:35:-3.92;1:39:-3.68;1:40:-3.68;1:41:-3.95;1:42:-3.95",
        "smiles": "O=C1CC(O)C(=O)OC[C@@H]2O[C@H](Oc3cc([O-])cc4[o+]c(-c5ccc(O)c(O)c5)c(cc34)O[C@@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gly-Tyr",
        "abstract_compound": null,
        "aliases": [
            "Name: glycyl-L-tyrosine",
            "MetaCyc: CPD-20346"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.72,
        "deltagerr": 0.85,
        "formula": "C11H14N2O4",
        "id": "cpd33759",
        "inchikey": "XBGGUPMXALFZOT-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.243,
        "name": "Gly-Tyr",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.70;1:14:9.52;1:16:3.40",
        "pkb": "1:12:8.12;1:14:-5.96;1:15:-4.75",
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate; 1,2-dicis-vaccenoyl phosphatidate; 1,2-dicis-vaccenoyl-phosphatidate",
            "MetaCyc: CPD-18353"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 396.24,
        "deltagerr": 3.13,
        "formula": "C39H71O8P",
        "id": "cpd33760",
        "inchikey": "LMYYBYHAZAFVTR-RLSIPVDZSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 698.959,
        "name": "1,2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:1.32;1:44:6.34",
        "pkb": "1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC/C=C\\CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-oct-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-oct-2-enoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21027"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -34.31,
        "deltagerr": 1.48,
        "formula": "C11H23N2O2",
        "id": "cpd33761",
        "inchikey": "QPZGICDINGPRPW-SOFGYWHQSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.315,
        "name": "N3-oct-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:15:8.71",
        "pkb": "1:12:9.57;1:14:-3.76;1:15:-5.51",
        "smiles": "CCCCC/C=C/C(=O)N(O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyspirilloxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyspirilloxanthin",
            "MetaCyc: CPD-16861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 791.92,
        "deltagerr": 5.76,
        "formula": "C42H60O3",
        "id": "cpd33762",
        "inchikey": "AVHQKPCIRVFOIC-MRLRKSOKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 612.934,
        "name": "2-hydroxyspirilloxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:13.62",
        "pkb": "1:43:-3.40;1:44:-3.85;1:45:-4.45",
        "smiles": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-lactose 6'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-lactose 6'-phosphate",
            "MetaCyc: CPD-15974"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd33763",
        "inchikey": "ITPHOIFCAFNCLL-DCSYEGIMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.263,
        "name": "beta-lactose 6'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.87;1:15:14.20;1:16:13.35;1:17:12.81;1:18:12.18;1:19:11.25;1:20:1.22;1:22:6.25",
        "pkb": "1:14:-3.65;1:15:-3.68;1:16:-3.69;1:17:-3.94;1:18:-3.95;1:19:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-hexacosanoyl-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-hexacosanoyl-4-hydroxysphinganine; N-hexacosanoylphytosphingosine; cer2_26; ceramide B (C26); ceramide-2 (C26); ceramide-2 (phytosphingosine:N-C26:0)",
            "MetaCyc: CPD-16357"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 781.87,
        "deltagerr": 3.45,
        "formula": "C44H89NO4",
        "id": "cpd33764",
        "inchikey": "GKRXVCWVXYHWOD-KZRDWULCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.191,
        "name": "N-hexacosanoyl-4-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:13.26;1:46:15.12;1:47:14.44;1:49:16.72",
        "pkb": "1:46:-2.79;1:47:-3.17;1:48:-1.04;1:49:-3.44",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(5-methyl)hexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(5-methyl)hexanoate",
            "MetaCyc: CPD-20295"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -477.61,
        "deltagerr": 3.12,
        "formula": "C29H50O14",
        "id": "cpd33765",
        "inchikey": "IRJFQJLMGAGGGE-TYYSRRQDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.706,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(5-methyl)hexanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:30:15.00;1:31:14.47;1:32:13.36;1:34:13.92;1:35:12.09",
        "pkb": "1:30:-2.98;1:31:-2.98;1:32:-3.46;1:34:-3.69;1:35:-4.04;1:38:-3.98;1:42:-4.60;1:43:-5.35",
        "smiles": "CCC(C)C(=O)O[C@H]1[C@H](OC(=O)CCCC(C)C)[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,8,12,16,20-pentamethylheptacosan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,8,12,16,20-pentamethylheptacosan-1-ol; C32-mycoketide",
            "MetaCyc: CPD-18605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.98,
        "deltagerr": 2.1,
        "formula": "C32H66O",
        "id": "cpd33766",
        "inchikey": "DCMRHNLNXHZWIX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 466.873,
        "name": "4,8,12,16,20-pentamethylheptacosan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:33:16.79",
        "pkb": "1:33:-2.02",
        "smiles": "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "35-aminobacteriohopane-32,33,34-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: 35-aminobacteriohopane-32,33,34-triol; LMPR04000005; aminobacteriohopanetriol",
            "MetaCyc: CPD-14521"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -89.29,
        "deltagerr": 12.86,
        "formula": "C35H64NO3",
        "id": "cpd33767",
        "inchikey": "DYJIJIUSBPCLMI-CFWIQLKESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.895,
        "name": "35-aminobacteriohopane-32,33,34-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:15.38;1:38:14.43;1:39:13.06",
        "pkb": "1:36:8.91;1:37:-3.18;1:38:-3.33;1:39:-3.59",
        "smiles": "CC(CC[C@@H](O)[C@@H](O)[C@@H](O)C[NH3+])C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoate; 4-phospho-D-threonate",
            "MetaCyc: CPD-19879"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -340.26,
        "deltagerr": 0.29,
        "formula": "C4H6O8P",
        "id": "cpd33768",
        "inchikey": "ZCZXOHUILRHRQJ-GBXIJSLDSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.06,
        "name": "(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.51;1:6:13.04;1:8:3.47;1:10:1.47;1:11:6.62",
        "pkb": "1:5:-3.62;1:6:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3V[E,E]-bacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: 3V[E,E]-bacteriochlorophyllide d; 8,12-diethyl-3-vinylbacteriochlorophyllide d",
            "MetaCyc: CPD-18842"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H32MgN4O3",
        "id": "cpd33769",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.957,
        "name": "3V[E,E]-bacteriochlorophyllide d",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.16;1:41:4.11",
        "pkb": "1:39:-7.66",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(CC)c4[nH]1~[Mg]31n3c(c(CC)c5c3C(=C3[C@@H](CCC(=O)[O-])[C@H](C)C(=C2)N3~1)CC5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(2-methyladen-7-yl)]-Cobeta-methylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(2-methyladen-7-yl)]-Cobeta-methylcobamide",
            "MetaCyc: CPD-20873"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H88CoN16O14P",
        "id": "cpd33770",
        "inchikey": "XQRORRPVSHGWQW-ILVYBXTFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1347.358,
        "name": "Coalpha-[alpha-(2-methyladen-7-yl)]-Cobeta-methylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:67:15.41;1:76:14.52;1:84:12.58;1:86:1.82",
        "pkb": "1:69:-0.14;1:76:-2.98;1:80:-1.01;1:82:-1.47;1:83:-0.62;1:84:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9nc(C)nc(N)c96)[Co-3]753(C)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mannose-(1D-myo-inositol 1-phosphate)2",
        "abstract_compound": null,
        "aliases": [
            "Name: mannose-(1D-myo-inositol 1-phosphate)2",
            "MetaCyc: CPD-16384"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -961.9,
        "deltagerr": 4.12,
        "formula": "C18H31O22P2",
        "id": "cpd33771",
        "inchikey": "DKHMHRQWWQWLAI-PNMGQCLPSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 661.377,
        "name": "mannose-(1D-myo-inositol 1-phosphate)2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:13.51;1:26:13.09;1:27:14.08;1:29:12.68;1:30:12.10;1:31:0.85;1:32:5.93;1:34:1.88",
        "pkb": "1:20:-3.68;1:26:-3.67;1:27:-3.67;1:29:-3.67;1:30:-3.95",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@H](OC2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-vancosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-vancosamine",
            "MetaCyc: CPD-16438"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 53.29,
        "deltagerr": 0.78,
        "formula": "C7H16NO3",
        "id": "cpd33772",
        "inchikey": "OIJZDPGKNVKVBL-YTLHQDLWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.208,
        "name": "beta-L-vancosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.37;1:10:13.49",
        "pkb": "1:8:9.60;1:9:-3.93;1:10:-3.48;1:11:-4.73",
        "smiles": "C[C@@H]1O[C@H](O)C[C@](C)([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-guluronate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-guluronate",
            "MetaCyc: CPD-15204"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.5,
        "deltagerr": 1.5,
        "formula": "C6H9O7",
        "id": "cpd33773",
        "inchikey": "AEMOLEFTQBMNLQ-AZLKCVHYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.133,
        "name": "alpha-L-guluronate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.73;1:7:19.98;1:8:14.92;1:9:13.66;1:11:3.21;1:12:11.31",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.94;1:12:-4.40;1:13:-4.45",
        "smiles": "O=C([O-])[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-butanoyl-L-carnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-butanoyl-L-carnitine",
            "MetaCyc: CPD-19738"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.04,
        "deltagerr": 2.06,
        "formula": "C11H21NO4",
        "id": "cpd33774",
        "inchikey": "QWYFHHGCZUCMBN-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.291,
        "name": "O-butanoyl-L-carnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:4.27",
        "pkb": "1:15:-7.06",
        "smiles": "CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-oxo-9-hydroxy-10[E],15(Z)-octadecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-oxo-9-hydroxy-10[E],15(Z)-octadecadienoate; 12-oxo-9-hydroxy-10[E],15(Z)-octadecadienoic acid; 13-gamma-ketol",
            "MetaCyc: CPD-19356"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 192.98,
        "deltagerr": 1.34,
        "formula": "C18H29O4",
        "id": "cpd33775",
        "inchikey": "AAJBIBPYWAVKOQ-KQTUSCDLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.425,
        "name": "12-oxo-9-hydroxy-10[E],15(Z)-octadecadienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.85;1:22:4.68",
        "pkb": "1:19:-5.67;1:20:-2.86",
        "smiles": "CC/C=C\\CCC(=O)/C=C/C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7-bis(2-carboxyethyl)-2,8,12,17-tetramethyl-13,18-divinylbilin-1,19(21H,24H)-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7-bis(2-carboxyethyl)-2,8,12,17-tetramethyl-13,18-divinylbilin-1,19(21H,24H)-dione; biliverdin-IX beta",
            "MetaCyc: CPD-19713"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 12.96,
        "deltagerr": 8.6,
        "formula": "C33H32N4O6",
        "id": "cpd33776",
        "inchikey": "QKWKEIJIYMQJTE-VJSVJLEQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.639,
        "name": "3,7-bis(2-carboxyethyl)-2,8,12,17-tetramethyl-13,18-divinylbilin-1,19(21H,24H)-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:35:16.86;1:36:10.89;1:37:11.57;1:39:3.82;1:41:4.42",
        "pkb": "1:34:5.74;1:42:-2.81;1:43:-3.54",
        "smiles": "C=CC1=C(C)/C(=C\\c2[nH]c(/C=C3/NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)N=C1/C=C1/NC(=O)C(C=C)=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-benzothiazinyl-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-benzothiazinyl-alanine",
            "MetaCyc: CPD-15155"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -34.25,
        "deltagerr": 2.01,
        "formula": "C12H13N2O5S",
        "id": "cpd33777",
        "inchikey": "ACUWXAUSGNGBKQ-PKPIPKONSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.305,
        "name": "1,4-benzothiazinyl-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:18.69;1:15:10.32;1:16:1.81;1:18:3.66",
        "pkb": "1:13:9.41;1:14:1.33;1:15:-5.78",
        "smiles": "[NH3+][C@@H](Cc1cc(O)c2c(c1)SCC(C(=O)[O-])N2)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-2-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-3(4H)-one 1-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-2-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-3(4H)-one 1-oxide",
            "MetaCyc: CPD-18762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 35.03,
        "deltagerr": 2.45,
        "formula": "C25H33NO3",
        "id": "cpd33778",
        "inchikey": "HZBJGDKEAJESLM-YEFHWUCQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.541,
        "name": "4-hydroxy-2-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-3(4H)-one 1-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:28:11.53;1:29:3.90",
        "pkb": "1:27:-8.64;1:28:-4.61",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(O)C(=O)c2ccccc2[N+]([O-])=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "solasodine 3-O-beta-D-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: solasodine 3-O-beta-D-galactoside; solasodine galactoside",
            "MetaCyc: CPD-18738"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -172.19,
        "deltagerr": 10.58,
        "formula": "C33H54NO7",
        "id": "cpd33779",
        "inchikey": "XMLLJGHZPHTUKK-SPNSWKMXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 575.784,
        "name": "solasodine 3-O-beta-D-galactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.03;1:36:13.20;1:37:14.42;1:38:12.21",
        "pkb": "1:34:9.54;1:35:-2.98;1:36:-3.65;1:37:-3.68;1:38:-3.95;1:39:-4.07;1:40:-4.90;1:41:-5.87",
        "smiles": "C[C@H]1C2[C@H](CC3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)C[NH2+]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "terpendole J",
        "abstract_compound": null,
        "aliases": [
            "Name: terpendole J",
            "MetaCyc: CPD-17197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H43NO5",
        "id": "cpd33780",
        "inchikey": "GLVMTITYOKYZRQ-JZKQHWSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 521.695,
        "name": "terpendole J",
        "notes": [
            "GC"
        ],
        "pka": "1:33:16.87;1:34:12.79;1:35:13.41",
        "pkb": "1:34:-3.66;1:35:-3.60;1:36:-3.76;1:37:-4.27;1:38:-4.78",
        "smiles": "CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)C23OC3C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-({[(2S)-2-amino-2-carboxyethyl]carbamoyl}methyl)-2-hydroxybutanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-({[(2S)-2-amino-2-carboxyethyl]carbamoyl}methyl)-2-hydroxybutanedioate; 2-[(L-alanin-3-ylcarbamoyl)methyl]-2-hydroxybutanedioate; L-2,3-diamino-N3-citryl-propanoate",
            "MetaCyc: CPD-21431"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.19,
        "deltagerr": 0.87,
        "formula": "C9H12N2O8",
        "id": "cpd33781",
        "inchikey": "RACKNMPLNJKJHK-HBSVBABPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.158,
        "name": "2-({[(2S)-2-amino-2-carboxyethyl]carbamoyl}methyl)-2-hydroxybutanedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.33;1:14:5.26;1:16:1.50;1:17:3.39;1:19:13.66",
        "pkb": "1:10:8.50;1:19:-4.17",
        "smiles": "[NH3+][C@@H](CNC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-Propionyl-neosolaniol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-Propionyl-neosolaniol; 8-propionylneosolaniol; P-NEO",
            "MetaCyc: CPD-18506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H30O9",
        "id": "cpd33782",
        "inchikey": "ZSGWJLBSFZRJAT-ZCJGQMPNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.474,
        "name": "8-Propionyl-neosolaniol",
        "notes": [
            "GC"
        ],
        "pka": "1:26:13.07",
        "pkb": "1:23:-6.54;1:24:-7.02;1:25:-7.50;1:26:-3.64;1:28:-3.93;1:31:-4.57",
        "smiles": "CCC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(C=C1C)OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "30-hydroxyobtusifoliol",
        "abstract_compound": null,
        "aliases": [
            "Name: 30-hydroxyobtusifoliol",
            "MetaCyc: CPD-21438"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -3.02,
        "deltagerr": 9.57,
        "formula": "C30H50O2",
        "id": "cpd33783",
        "inchikey": "NLRBCQBDLKXHQX-OKTBDYBISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "30-hydroxyobtusifoliol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.43;1:32:18.96",
        "pkb": "1:31:-0.65;1:32:-1.28",
        "smiles": "C=C(CC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,10-methylene-H4PteGlu2",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,10-methylene-H4PteGlu2; 5,10-methylenetetrahydropteroyl di-L-glutamate",
            "MetaCyc: CPD-17118"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -186.33,
        "deltagerr": 3.26,
        "formula": "C25H27N8O9",
        "id": "cpd33784",
        "inchikey": "AHTGOXIPWBOHFC-PMPSAXMXSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 583.536,
        "name": "5,10-methylene-H4PteGlu2",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:13.89;1:29:15.95;1:30:15.18;1:35:3.99;1:40:2.75;1:42:3.35",
        "pkb": "1:30:-6.66;1:31:5.29",
        "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc3)CN21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4R,6R,8R)-2,4,6,8-tetramethyltetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,6R,8R)-2,4,6,8-tetramethyltetracosanoate; (2R,4R,6R,8R)-2,4,6,8-tetramethyltetracosanoic acid; C28 mycocerosate; C28 mycocerosic acid",
            "MetaCyc: CPD-18662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 496.18,
        "deltagerr": 2.22,
        "formula": "C28H55O2",
        "id": "cpd33785",
        "inchikey": "QXFYLAMDZNGJJO-FPCALVHFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.741,
        "name": "(2R,4R,6R,8R)-2,4,6,8-tetramethyltetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:5.07",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-NADP+",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-NADP+",
            "MetaCyc: CPD-16007"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -498.16,
        "deltagerr": 1.73,
        "formula": "C21H25N7O17P3",
        "id": "cpd33786",
        "inchikey": "XJLXINKUBYWONI-OPDHFMQKSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.386,
        "name": "alpha-NADP+",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:11.66;1:34:0.90;1:35:5.78;1:37:0.66;1:39:3.26",
        "pkb": "1:24:4.87;1:25:-7.46;1:26:-1.06",
        "smiles": "NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-ethylpyridin-4-yl)(imino)methanesulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-ethylpyridin-4-yl)(imino)methanesulfinate; (2-ethylpyridin-4-yl)(imino)methanesulfinic acid",
            "MetaCyc: CPD-19990"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10N2O2S",
        "id": "cpd33787",
        "inchikey": "BDTNVHOFXWADHG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.239,
        "name": "(2-ethylpyridin-4-yl)(imino)methanesulfinate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:-3.23",
        "pkb": "1:9:7.90;1:10:5.61",
        "smiles": "CCc1cc(C(=[NH2+])S(=O)[O-])ccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8-ethyl-12-methylbacteriochlorophyll d",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8-ethyl-12-methylbacteriochlorophyll d",
            "MetaCyc: CPD-18850"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H57MgN4O4",
        "id": "cpd33788",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 778.308,
        "name": "(31R)-8-ethyl-12-methylbacteriochlorophyll d",
        "notes": [
            "GC"
        ],
        "pka": "1:22:16.22;1:53:14.83",
        "pkb": "1:53:-2.86;1:54:-7.75;1:55:-6.95",
        "smiles": "CCc1c(C)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c(C)c([C@@H](C)O)c3C=2)C=C2[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C5CC4=O)N2~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2,4-trimethylpentane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,4-trimethylpentane; isooctane",
            "MetaCyc: CPD-19039"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 181.93,
        "deltagerr": 1.29,
        "formula": "C8H18",
        "id": "cpd33789",
        "inchikey": "NHTMVDHEPJAVLT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.23,
        "name": "2,2,4-trimethylpentane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)CC(C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamido-4-amino-2,4,6-trideoxy-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; acetamido-4-amino-6-deoxygalactopyranose",
            "MetaCyc: CPD-19333"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 25.6,
        "deltagerr": 0.82,
        "formula": "C8H17N2O4",
        "id": "cpd33790",
        "inchikey": "ISOLGZVBSWHFJY-XLBMPYLXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.233,
        "name": "2-acetamido-4-amino-2,4,6-trideoxy-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.45;1:12:14.07;1:13:11.68",
        "pkb": "1:9:8.49;1:11:-1.61;1:12:-3.34;1:13:-4.23;1:14:-6.14",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](C)[C@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "HT-2 toxin",
        "abstract_compound": null,
        "aliases": [
            "Name: HT-2 toxin",
            "MetaCyc: CPD-18504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H32O8",
        "id": "cpd33791",
        "inchikey": "PNKLMTPXERFKEN-ZCJGQMPNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.49,
        "name": "HT-2 toxin",
        "notes": [
            "GC"
        ],
        "pka": "1:25:12.98;1:26:14.51",
        "pkb": "1:23:-6.73;1:24:-7.33;1:25:-3.63;1:26:-3.43;1:28:-3.93;1:30:-4.57",
        "smiles": "CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=CC1OC1[C@H](O)[C@@H](O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(phosphinatomethylidene)butanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(phosphinatomethylidene)butanedioate",
            "MetaCyc: CPD-18932"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H4O6P",
        "id": "cpd33792",
        "inchikey": "UMYBWZRTMKDYRF-IHWYPQMZSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.057,
        "name": "2-(phosphinatomethylidene)butanedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:4.59;1:9:3.94;1:11:3.27",
        "pkb": "",
        "smiles": "O=C([O-])C/C(=C/[PH](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2alpha-hydroxytaxusin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2alpha-hydroxytaxusin",
            "MetaCyc: CPD-14478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -273.37,
        "deltagerr": 7.08,
        "formula": "C28H40O9",
        "id": "cpd33793",
        "inchikey": "SCJZVZRWMAAWIK-BIQSHTGTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 520.619,
        "name": "2alpha-hydroxytaxusin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:14.57",
        "pkb": "1:29:-6.84;1:30:-7.62;1:31:-7.19;1:32:-6.41;1:33:-2.99",
        "smiles": "C=C1C2[C@H](O)C3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1OC(C)=O)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C60 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C60 dolichol phosphate; dolichol-12 phosphate",
            "MetaCyc: CPD-17826"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1015.77,
        "deltagerr": 6.65,
        "formula": "C60H99O4P",
        "id": "cpd33794",
        "inchikey": "WNNPQUVAIXAYLP-WJMBIAOQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 915.413,
        "name": "C60 dolichol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:1.80;1:62:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,15-diacetyl-nivalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,15-diacetyl-nivalenol; 3,15-diacetylnivalenol; diacetylnivalenol",
            "MetaCyc: CPD-18422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O9",
        "id": "cpd33795",
        "inchikey": "VHWIMVHIFRZAOL-XUEKZJGCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.393,
        "name": "3,15-diacetyl-nivalenol",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.70;1:24:13.60",
        "pkb": "1:20:-6.87;1:21:-7.38;1:22:-6.31;1:23:-3.78;1:24:-3.44;1:26:-3.93;1:28:-4.56",
        "smiles": "CC(=O)OC[C@@]12C(C=C(C)C(=O)[C@H]1O)OC1[C@H](OC(C)=O)[C@@H](O)[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-hydroxygeranyllinalool",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-hydroxygeranyllinalool",
            "MetaCyc: CPD-20542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.03,
        "deltagerr": 1.78,
        "formula": "C20H34O2",
        "id": "cpd33796",
        "inchikey": "FXCMHFSMYIMLRR-MIWIKGIMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.487,
        "name": "17-hydroxygeranyllinalool",
        "notes": [
            "GC"
        ],
        "pka": "1:21:16.64;1:22:18.46",
        "pkb": "1:21:-2.08;1:22:-1.29",
        "smiles": "C=CC(C)(O)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(/C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-hydroxydodecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-hydroxydodecanoyl-CoA; 12-hydroxylauroyl-CoA; omega-hydroxydodecanoyl-CoA; omega-hydroxylauroyl-CoA",
            "MetaCyc: CPD-17619"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -268.06,
        "deltagerr": 2.19,
        "formula": "C33H54N7O18P3S",
        "id": "cpd33797",
        "inchikey": "ZCRRHZUCLLDPCW-GMHMEAMDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 961.807,
        "name": "12-hydroxydodecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:44:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-glycero-alpha-D-talo-oct-2-ulopyranosonate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-glycero-alpha-D-talo-oct-2-ulopyranosonate; D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid; alpha-D-Ko; alpha-Ko; alpha-ketooctonate",
            "MetaCyc: CPD-18119"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -208.78,
        "deltagerr": 0.45,
        "formula": "C8H13O9",
        "id": "cpd33798",
        "inchikey": "GQQWVQCNFJXTNV-CXERMUKYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.185,
        "name": "D-glycero-alpha-D-talo-oct-2-ulopyranosonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.63;1:10:12.53;1:11:13.77;1:12:14.82;1:13:13.20;1:15:2.75;1:16:10.22",
        "pkb": "1:9:-2.97;1:10:-3.53;1:11:-3.66;1:12:-3.69;1:13:-4.12;1:16:-5.56;1:17:-4.46",
        "smiles": "O=C([O-])[C@]1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "halocynthiaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: halocynthiaxanthin",
            "MetaCyc: CPD-20692"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H56O4",
        "id": "cpd33799",
        "inchikey": "DPSFYAJXEJXVTR-XFULSKPLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.88,
        "name": "halocynthiaxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.77;1:41:18.87;1:42:15.14",
        "pkb": "1:41:-1.11;1:42:-2.74;1:43:-4.82;1:44:-4.12",
        "smiles": "C/C(C=C=C1C(C)CC(O)CC1(C)C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)CC12OC1(C)CC(O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deuteroheme",
        "abstract_compound": null,
        "aliases": [
            "Name: deuteroheme",
            "MetaCyc: CPD-19711"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H26FeN4O4",
        "id": "cpd33800",
        "inchikey": "QQYZTXBVPVYDJC-RWRCOHKGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.407,
        "name": "deuteroheme",
        "notes": [
            "GC"
        ],
        "pka": "1:35:4.07;1:37:3.47",
        "pkb": "",
        "smiles": "CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Fe-2]31n3c(c(C)c(CCC(=O)[O-])c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)[O-])=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyltoxoflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: methyltoxoflavin",
            "MetaCyc: CPD-21057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.34,
        "deltagerr": 2.95,
        "formula": "C8H9N5O2",
        "id": "cpd33801",
        "inchikey": "CPXHNWKHOFNPDO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.191,
        "name": "methyltoxoflavin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:10:-0.79;1:11:-7.85",
        "smiles": "Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-hydroxy candicinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxy candicinolide",
            "MetaCyc: CPD-17208"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -227.59,
        "deltagerr": 4.93,
        "formula": "C53H75NO13",
        "id": "cpd33802",
        "inchikey": "SNTZHUBNBOWDSY-YERMFOBOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 934.174,
        "name": "18-hydroxy candicinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:10.10;1:57:15.72;1:58:14.92;1:60:15.26;1:61:14.18;1:63:14.60;1:65:11.90",
        "pkb": "1:54:2.98;1:57:-2.72;1:58:-2.89;1:60:-2.80;1:61:-2.90;1:63:-2.96;1:65:-4.16",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O)CC2OC(O)(CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranose-(1->6)-alpha-D-fructofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranose-(1->6)-alpha-D-fructofuranose; alpha-palatinose",
            "MetaCyc: CPD-20123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -165.62,
        "deltagerr": 0.55,
        "formula": "C12H22O11",
        "id": "cpd33803",
        "inchikey": "PVXPPJIGRGXGCY-DJHAAKORSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "alpha-D-glucopyranose-(1->6)-alpha-D-fructofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.73;1:14:15.19;1:15:13.26;1:16:13.92;1:17:14.35;1:18:12.10;1:19:12.72;1:20:10.28",
        "pkb": "1:13:-2.98;1:14:-3.45;1:15:-3.65;1:16:-3.69;1:17:-3.68;1:18:-3.95;1:19:-4.03;1:20:-4.86",
        "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-S-adenosyl-L-methionine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-S-adenosyl-L-methionine",
            "MetaCyc: CPD-20699"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -66.63,
        "deltagerr": 3.68,
        "formula": "C15H23N6O5S",
        "id": "cpd33804",
        "inchikey": "MEFKEPWMEQBLKI-FCKMPRQPSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.444,
        "name": "(S)-S-adenosyl-L-methionine",
        "notes": [
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        "pka": "1:22:13.95;1:23:12.44;1:25:1.70",
        "pkb": "1:16:9.41;1:18:3.94;1:19:-7.46;1:20:-1.05;1:22:-3.68;1:23:-3.85",
        "smiles": "C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-Xyl-(1->3)-D-GalA",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-Xyl-(1->3)-D-GalA; beta-xylosyl-(1->3)-D-galacturonate",
            "MetaCyc: CPD-21405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -381.76,
        "deltagerr": 2.8,
        "formula": "C11H17O11",
        "id": "cpd33805",
        "inchikey": "KHUHHRGROFQXMG-QQLIWMRESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 325.249,
        "name": "beta-Xyl-(1->3)-D-GalA",
        "notes": [
            "GC"
        ],
        "pka": "1:8:19.65;1:12:13.80;1:13:14.85;1:14:12.21;1:15:12.87;1:16:13.33;1:17:3.20;1:19:11.27",
        "pkb": "1:12:-3.53;1:13:-3.67;1:14:-3.95;1:15:-3.74;1:16:-3.95;1:19:-4.40",
        "smiles": "O=C([O-])[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-allopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-allopyranose",
            "MetaCyc: CPD-15628"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd33806",
        "inchikey": "WQZGKKKJIJFFOK-QZABAPFNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-D-allopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-hydroxybutan-2-yl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-hydroxybutan-2-yl)acetamide",
            "MetaCyc: CPD-15904"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.5,
        "deltagerr": 0.58,
        "formula": "C6H13NO2",
        "id": "cpd33807",
        "inchikey": "ZCGNIFXXTKDQRT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.174,
        "name": "N-(3-hydroxybutan-2-yl)acetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.33;1:8:14.88",
        "pkb": "1:8:-2.84;1:9:-1.42",
        "smiles": "CC(=O)NC(C)C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hexaprenyl-6-methoxyaminobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexaprenyl-6-methoxyaminobenzene; 2-hexaprenyl-6-methoxyphenylamine",
            "MetaCyc: CPD-15193"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 698.31,
        "deltagerr": 3.75,
        "formula": "C37H57NO",
        "id": "cpd33808",
        "inchikey": "JGVGCZFKHHNOKU-DUBIXASGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 531.863,
        "name": "2-hexaprenyl-6-methoxyaminobenzene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:38:3.73;1:39:-7.32",
        "smiles": "COc1cccc(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lampranthin I",
        "abstract_compound": null,
        "aliases": [
            "Name: lampranthin I",
            "MetaCyc: CPD-15300"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.85,
        "deltagerr": 3.16,
        "formula": "C33H31N2O15",
        "id": "cpd33809",
        "inchikey": "QVBBGNGHCPNDTD-SRLZMARPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 695.612,
        "name": "lampranthin I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:18.81;1:36:9.44;1:37:8.41;1:40:13.90;1:41:12.27;1:43:4.81;1:45:3.43;1:47:2.40",
        "pkb": "1:36:-5.95;1:37:-5.27;1:40:-3.68;1:41:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)/[N+](=C/C=C2\\C=C(C(=O)[O-])[NH2+]C(C(=O)[O-])C2)[C@@H](C(=O)[O-])C3)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,7-phenanthroline",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,7-phenanthroline",
            "MetaCyc: CPD-19546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 162.11,
        "deltagerr": 1.94,
        "formula": "C12H8N2",
        "id": "cpd33810",
        "inchikey": "DATYUTWESAKQQM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.209,
        "name": "4,7-phenanthroline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:3.38;1:14:2.02",
        "smiles": "c1cnc2ccc3ncccc3c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "elymoclavine aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: elymoclavine aldehyde",
            "MetaCyc: CPD-14471"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H17N2O",
        "id": "cpd33811",
        "inchikey": "ZSVWAMUOHZSBLB-UKRRQHHQSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.323,
        "name": "elymoclavine aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:17.05",
        "pkb": "1:18:7.30;1:19:-6.42",
        "smiles": "C[NH+]1CC(C=O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide-lipid A (E. coli R4 core type)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide-lipid A (E. coli R4 core type); lipid A-core oligosaccharide (E. coli R4 core type)",
            "MetaCyc: CPD-21357"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -3252.78,
        "deltagerr": 18.93,
        "formula": "C161H280N2O88P4",
        "id": "cpd33812",
        "inchikey": "XMPXCXGTAJEJLI-WSQRHZSMSA-D",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3775.838,
        "name": "core oligosaccharide-lipid A (E. coli R4 core type)",
        "notes": [
            "GC"
        ],
        "pka": "1:210:1.46;1:211:5.62;1:213:0.97;1:214:5.17;1:215:0.14;1:217:6.01;1:219:0.59;1:220:6.51",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-N- acetylglucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-N- acetylglucosamine; N-acetyl-alpha-D-quinovosamine",
            "MetaCyc: CPD-15695"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd33813",
        "inchikey": "XOCCAGJZGBCJME-LRLCYJNCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "6-deoxy-N- acetylglucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.89;1:11:13.57;1:12:14.52;1:13:11.63",
        "pkb": "1:10:-1.57;1:11:-3.60;1:12:-3.52;1:13:-4.23;1:14:-4.52",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "seychellene",
        "abstract_compound": null,
        "aliases": [
            "Name: seychellene",
            "MetaCyc: CPD-14510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd33814",
        "inchikey": "QQWUXXGYAQMTAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "seychellene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1C2CCC3(C)C(C2)C(C)CCC13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-maltose 6'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-maltose 6'-phosphate",
            "MetaCyc: CPD-15983"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 0.52,
        "formula": "C12H21O14P",
        "id": "cpd33815",
        "inchikey": "ITPHOIFCAFNCLL-QUYVBRFLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.263,
        "name": "beta-maltose 6'-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.87;1:15:14.20;1:16:13.35;1:17:12.81;1:18:12.18;1:19:11.25;1:20:1.22;1:22:6.25",
        "pkb": "1:14:-3.65;1:15:-3.68;1:16:-3.69;1:17:-3.94;1:18:-3.95;1:19:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2,4-diisovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2,4-diisovalerate",
            "MetaCyc: CPD-19120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.79,
        "deltagerr": 1.45,
        "formula": "C22H38O13",
        "id": "cpd33816",
        "inchikey": "PXAITRVCWWHJEA-VRYDHRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.534,
        "name": "sucrose-2,4-diisovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:15.01;1:24:14.48;1:25:13.46;1:28:13.95;1:29:12.85;1:30:12.03",
        "pkb": "1:23:-2.98;1:24:-2.98;1:25:-3.46;1:28:-3.69;1:29:-3.71;1:30:-4.04;1:31:-4.11;1:34:-4.71",
        "smiles": "CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Cbi(II)",
        "abstract_compound": null,
        "aliases": [
            "Name: Cbi(II); cob(II)inamide",
            "MetaCyc: CPD-20903"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H72CoN11O8",
        "id": "cpd33817",
        "inchikey": "GFVWZOGCSKVPRA-JFYQDRLCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 990.096,
        "name": "Cbi(II)",
        "notes": [
            "GC"
        ],
        "pka": "1:49:16.05;1:50:15.71;1:51:16.47;1:55:14.85;1:60:15.36",
        "pkb": "1:60:-2.68;1:64:-0.94;1:66:-1.43;1:67:-0.44",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "armillarikin",
        "abstract_compound": null,
        "aliases": [
            "Name: armillarikin",
            "MetaCyc: CPD-20202"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -201.66,
        "deltagerr": 6.61,
        "formula": "C24H29ClO7",
        "id": "cpd33818",
        "inchikey": "LNEWYAZEAYTKQI-UEXMDZLUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.942,
        "name": "armillarikin",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.33;1:28:14.48;1:30:12.78",
        "pkb": "1:26:-5.97;1:27:-4.35;1:28:-3.03;1:29:-7.15;1:30:-3.76;1:31:-4.87",
        "smiles": "COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(C=O)[C@]23O)CC(C)(C)[C@@H]4O)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-dehydro-6-deoxy-alpha-D-mannose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-dehydro-6-deoxy-alpha-D-mannose; 3-dehydro-6-deoxymannose; 3-keto-6-deoxymannose",
            "MetaCyc: CPD-17214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.85,
        "deltagerr": 0.42,
        "formula": "C6H10O5",
        "id": "cpd33819",
        "inchikey": "FYGMFKJSVRUFSQ-DKRDYVQOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.142,
        "name": "3-dehydro-6-deoxy-alpha-D-mannose",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.89;1:9:12.21;1:10:11.07",
        "pkb": "1:7:-3.96;1:8:-8.72;1:9:-4.29;1:10:-4.43;1:11:-4.38",
        "smiles": "C[C@H]1O[C@H](O)[C@@H](O)C(=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-4 (C26)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-4 (C26); IPC-D (C26); Ins-1-P-Cer(t18:0/2,3-OH-26:0); inositol phosphoceramide D (C26); inositol-P-ceramide D (18:0/26:0); inositol-P-ceramide D (C26)",
            "MetaCyc: CPD-16383"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -534.24,
        "deltagerr": 3.77,
        "formula": "C50H99NO14P",
        "id": "cpd33820",
        "inchikey": "BUJDESZERWRJFC-QMPYUXPBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 969.304,
        "name": "IPC-4 (C26)",
        "notes": [
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        "pka": "1:51:12.46;1:55:11.88;1:56:13.87;1:57:14.59;1:58:15.38;1:59:12.94;1:60:13.40;1:63:1.84",
        "pkb": "1:55:-4.02;1:56:-3.65;1:57:-3.65;1:58:-3.65;1:59:-3.67;1:60:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)hexanoyl-6-isobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)hexanoyl-6-isobutyrate",
            "MetaCyc: CPD-20298"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -513.63,
        "deltagerr": 3.36,
        "formula": "C33H56O15",
        "id": "cpd33821",
        "inchikey": "SUIMCTAIUDUMJF-GXJRYFRBSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.796,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)hexanoyl-6-isobutyrate",
        "notes": [
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        ],
        "pka": "1:34:14.79;1:35:13.39;1:37:13.99;1:38:12.09",
        "pkb": "1:34:-2.98;1:35:-3.46;1:36:-7.06;1:37:-3.69;1:38:-4.04;1:43:-3.98;1:47:-4.60;1:48:-5.34",
        "smiles": "CCC(C)C(=O)O[C@H]1[C@H](OC(=O)CCCC(C)C)[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1COC(=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1alpha-hydroxytestosterone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1alpha-hydroxytestosterone",
            "MetaCyc: CPD-18923"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.83,
        "deltagerr": 6.82,
        "formula": "C19H28O3",
        "id": "cpd33822",
        "inchikey": "LUWKGSHFDJJDAJ-LOVVWNRFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.428,
        "name": "1alpha-hydroxytestosterone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.52;1:21:19.38;1:22:14.44",
        "pkb": "1:20:-5.08;1:21:-0.88;1:22:-3.04",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-chloro-1-phenyl-1-propanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-chloro-1-phenyl-1-propanol",
            "MetaCyc: CPD-15524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 94.0,
        "deltagerr": 0.73,
        "formula": "C9H11ClO",
        "id": "cpd33823",
        "inchikey": "JZFUHAGLMZWKTF-SECBINFHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.638,
        "name": "(S)-3-chloro-1-phenyl-1-propanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.44",
        "pkb": "1:11:-3.04",
        "smiles": "O[C@H](CCCl)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-gallocatechin gallate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-gallocatechin gallate; (-)-gallocatechin-3-O-gallate; (-)-gallocatechol gallate",
            "MetaCyc: CPD-16531"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -236.11,
        "deltagerr": 5.1,
        "formula": "C22H18O11",
        "id": "cpd33824",
        "inchikey": "WMBWREPUVVBILR-NQIIRXRSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.378,
        "name": "(-)-gallocatechin gallate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:14.65;1:24:9.29;1:25:10.40;1:26:10.98;1:27:13.71;1:28:11.53;1:29:8.72;1:30:7.99",
        "pkb": "1:23:-5.42;1:24:-5.47;1:25:-6.01;1:26:-6.01;1:27:-5.55;1:28:-5.55;1:29:-6.61;1:30:-6.71",
        "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-(D-ribitylphospho)-di[(2R)-1-glycerophospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-(D-ribitylphospho)-di[(2R)-1-glycerophospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; Rib-ol-P-Gro-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
            "MetaCyc: CPD-19302"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -1336.62,
        "deltagerr": 7.05,
        "formula": "C82H138N2O34P5",
        "id": "cpd33825",
        "inchikey": "WAOFXEGPSUNZBC-ZKVXEVJHSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1850.854,
        "name": "4-O-(D-ribitylphospho)-di[(2R)-1-glycerophospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:83:11.96;1:84:12.48;1:94:13.20;1:98:2.00;1:100:1.66;1:102:1.23;1:104:3.23;1:105:2.40",
        "pkb": "1:94:-3.63",
        "smiles": "CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selina-4(15),7(11)-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: selina-4(15),7(11)-diene",
            "MetaCyc: CPD-20249"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 97.29,
        "deltagerr": 5.6,
        "formula": "C15H24",
        "id": "cpd33826",
        "inchikey": "RMZHSBMIZBMVMN-LSDHHAIUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "selina-4(15),7(11)-diene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CCC[C@]2(C)CCC(=C(C)C)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-L-valine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-L-valine; Leu-Val",
            "MetaCyc: CPD-20385"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.46,
        "deltagerr": 0.92,
        "formula": "C11H22N2O3",
        "id": "cpd33827",
        "inchikey": "MDSUKZSLOATHMH-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 230.306,
        "name": "L-leucyl-L-valine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.92;1:16:4.06",
        "pkb": "1:12:8.43;1:14:-3.15",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-hydroxyechinenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-hydroxyechinenone",
            "MetaCyc: CPD-17652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 675.01,
        "deltagerr": 5.2,
        "formula": "C40H54O2",
        "id": "cpd33828",
        "inchikey": "RONAGRFBGGXGHB-DKLMTRRASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.865,
        "name": "4'-hydroxyechinenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:18.18",
        "pkb": "1:41:-1.41;1:42:-4.75",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)CCC2(C)C)C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 2-acetyl-4-isovaleroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 2-acetyl-4-isovaleroyl-3'-isovalerate; sucrose 2-acetyl-4-isovaleroyl-3'-isovaleric acid",
            "MetaCyc: CPD-19619"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.59,
        "deltagerr": 1.87,
        "formula": "C24H40O14",
        "id": "cpd33829",
        "inchikey": "UBSDUIHNMKDFKN-GDUVRQPOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.572,
        "name": "sucrose 2-acetyl-4-isovaleroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:14.96;1:26:14.40;1:27:13.62;1:31:13.08;1:32:12.56",
        "pkb": "1:25:-2.98;1:26:-2.98;1:27:-3.46;1:31:-3.70;1:32:-3.71;1:34:-3.98;1:37:-4.60;1:38:-5.35",
        "smiles": "CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-3-(4-hydroxyphenyl)propanal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-(4-hydroxyphenyl)propanal; L-tyrosinal",
            "MetaCyc: CPD-21526"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -37.83,
        "deltagerr": 0.91,
        "formula": "C9H12NO2",
        "id": "cpd33830",
        "inchikey": "DXGAIOIQACHYRK-QMMMGPOBSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.199,
        "name": "(2S)-2-amino-3-(4-hydroxyphenyl)propanal",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.51",
        "pkb": "1:10:7.68;1:11:-7.62;1:12:-5.96",
        "smiles": "[NH3+][C@H](C=O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apicidin E",
        "abstract_compound": null,
        "aliases": [
            "Name: apicidin E",
            "MetaCyc: CPD-17962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 433.02,
        "deltagerr": 4.37,
        "formula": "C34H51N5O5",
        "id": "cpd33831",
        "inchikey": "VEHCGISFDXGKBI-WXRZMPEBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 609.807,
        "name": "apicidin E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:11.59;1:36:12.51;1:37:10.90",
        "pkb": "1:40:-4.54;1:41:-5.82;1:42:-3.64;1:43:-2.79",
        "smiles": "CCCCCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-isovalerate",
            "MetaCyc: CPD-20292"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -446.45,
        "deltagerr": 2.89,
        "formula": "C22H38O13",
        "id": "cpd33832",
        "inchikey": "BIMGNTRBILHUMN-YZUJIJTHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.534,
        "name": "sucrose-2-(2-methyl)butyryl-4-isovalerate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.01;1:24:14.48;1:25:13.46;1:27:13.95;1:28:12.85;1:29:12.03",
        "pkb": "1:23:-2.98;1:24:-2.98;1:25:-3.46;1:27:-3.69;1:28:-3.71;1:29:-4.04;1:31:-4.11;1:34:-4.71",
        "smiles": "CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-OH-BDE68",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-OH-BDE68; 2,4-dibromo-6-(2,4-dibromophenoxy)phenol; 2OH-BDE68",
            "MetaCyc: CPD-20585"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 27.3,
        "deltagerr": 5.63,
        "formula": "C12H5Br4O2",
        "id": "cpd33833",
        "inchikey": "QEPYTQFGTBSZQY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.786,
        "name": "2'-OH-BDE68",
        "notes": [
            "GC"
        ],
        "pka": "1:17:6.68",
        "pkb": "1:17:-7.35;1:18:-3.77",
        "smiles": "[O-]c1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-; carthamidin-7-methyl ether",
            "MetaCyc: CPD-15634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.36,
        "deltagerr": 2.83,
        "formula": "C16H14O6",
        "id": "cpd33834",
        "inchikey": "NTPLIZCSFKSXCB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.283,
        "name": "5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:15.99;1:17:9.57;1:19:12.83;1:20:8.79",
        "pkb": "1:17:-5.96;1:18:-7.95;1:19:-5.38;1:20:-5.45;1:21:-4.63;1:22:-5.25",
        "smiles": "COc1cc2c(c(O)c1O)C(=O)CC(c1ccc(O)cc1)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "echinocandin B nucleus",
        "abstract_compound": null,
        "aliases": [
            "Name: echinocandin B nucleus",
            "MetaCyc: CPD-17775"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 21.62,
        "deltagerr": 5.98,
        "formula": "C34H52N7O15",
        "id": "cpd33835",
        "inchikey": "BLKJKIJFNJAQIZ-UMDMRRTDSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 798.823,
        "name": "echinocandin B nucleus",
        "notes": [
            "GC",
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            "EQU"
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        "pka": "1:36:11.44;1:37:11.76;1:38:12.13;1:39:11.04;1:44:9.46;1:49:13.56;1:52:12.57",
        "pkb": "1:35:7.16;1:44:-5.96;1:49:-3.55;1:52:-3.78",
        "smiles": "C[C@H]1CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([NH3+])C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z)-dec-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z)-dec-3-enoate; cis-3,4-dehydrodecanoate",
            "MetaCyc: CPD-17126"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.43,
        "deltagerr": 0.73,
        "formula": "C10H17O2",
        "id": "cpd33836",
        "inchikey": "CPVUNKGURQKKKX-FPLPWBNLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.243,
        "name": "(3Z)-dec-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:4.83",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzalexin B",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.98,
        "deltagerr": 3.9,
        "formula": "C20H30O2",
        "id": "cpd33837",
        "inchikey": "PXSLLXAAZWPICX-YMBUTIGBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.456,
        "name": "oryzalexin B",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.99",
        "pkb": "1:21:-1.05;1:22:-7.47",
        "smiles": "C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerolphosphate (1-cis-vaccenoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerolphosphate (1-cis-vaccenoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18399"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -577.44,
        "deltagerr": 2.99,
        "formula": "C40H73O13P2",
        "id": "cpd33838",
        "inchikey": "SYBAZHBYRWUAOG-QJMLYBHPSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 823.956,
        "name": "phosphatidylglycerolphosphate (1-cis-vaccenoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:13.70;1:45:1.35;1:46:6.53;1:48:2.04",
        "pkb": "1:41:-3.41;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11E)-tetradec-11-enol",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-tetradec-11-enol; (11E)-tetradecenol; trans-tetradec-11-enol",
            "MetaCyc: CPD-17811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 268.69,
        "deltagerr": 1.11,
        "formula": "C14H28O",
        "id": "cpd33839",
        "inchikey": "YGHAIPJLMYTNAI-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.375,
        "name": "(11E)-tetradec-11-enol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.84",
        "pkb": "1:15:-1.99",
        "smiles": "CC/C=C/CCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(2E)-3-phenylprop-2-enamido]acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(2E)-3-phenylprop-2-enamido]acetate; cinnamoylglycine",
            "MetaCyc: CPD-16824"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.1,
        "deltagerr": 0.85,
        "formula": "C11H10NO3",
        "id": "cpd33840",
        "inchikey": "YAADMLWHGMUGQL-VOTSOKGWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.205,
        "name": "2-[(2E)-3-phenylprop-2-enamido]acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.72;1:14:3.90",
        "pkb": "1:13:-0.71",
        "smiles": "O=C([O-])CNC(=O)/C=C/c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin-3-gentiotrioside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin-3-gentiotrioside",
            "MetaCyc: CPD-14821"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -652.52,
        "deltagerr": 5.84,
        "formula": "C33H39O22",
        "id": "cpd33841",
        "inchikey": "XXHSUYNZCSBPBG-GZIDCZEMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 788.666,
        "name": "quercetin-3-gentiotrioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:7.87;1:36:8.66;1:37:11.66;1:38:6.37;1:45:13.93;1:46:12.87;1:47:12.45;1:48:12.09",
        "pkb": "1:35:-7.70;1:36:-6.74;1:37:-6.32;1:38:-6.40;1:45:-3.68;1:46:-3.95;1:47:-3.95;1:48:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dichloro-3a-methyl-dihydro-3H-furo[3,2-b]furan-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dichloro-3a-methyl-dihydro-3H-furo[3,2-b]furan-2,5-dione",
            "MetaCyc: CPD-18472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -157.66,
        "deltagerr": 3.73,
        "formula": "C7H6Cl2O4",
        "id": "cpd33842",
        "inchikey": "KLEBNLYFOJVEMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 225.028,
        "name": "3,6-dichloro-3a-methyl-dihydro-3H-furo[3,2-b]furan-2,5-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:17.05;1:3:17.66",
        "pkb": "1:10:-7.63;1:11:-7.01",
        "smiles": "CC12OC(=O)C(Cl)C1OC(=O)C2Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coelenterazine m",
        "abstract_compound": null,
        "aliases": [
            "Name: coelenterazine m",
            "MetaCyc: CPD-20233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.23,
        "deltagerr": 4.02,
        "formula": "C27H21N3O3",
        "id": "cpd33843",
        "inchikey": "BGKKKPQDOCVBAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 435.481,
        "name": "coelenterazine m",
        "notes": [
            "GC"
        ],
        "pka": "1:15:17.39;1:28:11.31;1:31:9.73;1:32:9.12",
        "pkb": "1:28:-5.18;1:29:-0.53;1:31:-5.96;1:32:-5.98",
        "smiles": "O=c1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)[nH]c3c(n1-2)Cc1cc(O)ccc1-3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced coenzyme F420-1",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced coenzyme F420-1; reduced factor F420-1",
            "MetaCyc: CPD-17241"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -554.2,
        "deltagerr": 3.08,
        "formula": "C24H28N4O15P",
        "id": "cpd33844",
        "inchikey": "DMICLQAOWNFPQB-LADHFWMSSA-K",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 643.477,
        "name": "reduced coenzyme F420-1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:12.57;1:26:13.66;1:27:8.85;1:29:9.70;1:32:4.18;1:34:13.11;1:38:3.40;1:41:1.79",
        "pkb": "1:29:-5.98;1:34:-3.62",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(glutathion-S-yl)-2-methylhydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(glutathion-S-yl)-2-methylhydroquinone; GS-MHQ; GS-methylhydroquinone",
            "MetaCyc: CPD0-2511"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -260.43,
        "deltagerr": 2.06,
        "formula": "C17H22N3O8S",
        "id": "cpd33845",
        "inchikey": "CGHFSBDRIVGZLL-QWRGUYRKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.436,
        "name": "6-(glutathion-S-yl)-2-methylhydroquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.72;1:20:12.59;1:21:11.53;1:24:3.29;1:25:9.93;1:28:1.72",
        "pkb": "1:18:9.19;1:21:-5.61;1:25:-5.75",
        "smiles": "Cc1cc(O)cc(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N4-aminocytidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N4-aminocytidine",
            "MetaCyc: CPD0-2496"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 27.83,
        "deltagerr": 1.1,
        "formula": "C10H15N3O5",
        "id": "cpd33846",
        "inchikey": "LZCNWAXLJWBRJE-ZOQUXTDFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 257.246,
        "name": "N4-aminocytidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.10;1:14:14.79;1:15:13.93;1:16:12.55",
        "pkb": "1:12:4.15;1:14:-2.98;1:15:-3.66;1:16:-3.79;1:18:-4.80",
        "smiles": "CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-butanethiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-butanethiol; butane-1-thiol; butanethiol",
            "MetaCyc: CPD-21536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.61,
        "deltagerr": 0.89,
        "formula": "C4H10S",
        "id": "cpd33847",
        "inchikey": "WQAQPCDUOCURKW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 90.183,
        "name": "4-butanethiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:10.20",
        "pkb": "",
        "smiles": "CCCCS",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,8-dihydroxy-1,4-naphthoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,8-dihydroxy-1,4-naphthoquinone; 5,8-dihydroxynaphthalene-1,4-dione; naphthazarin",
            "MetaCyc: CPD-19245"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.03,
        "deltagerr": 2.96,
        "formula": "C10H6O4",
        "id": "cpd33848",
        "inchikey": "RQNVIKXOOKXAJQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.155,
        "name": "5,8-dihydroxy-1,4-naphthoquinone",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.54;1:12:10.33",
        "pkb": "1:11:-5.56;1:12:-5.56;1:13:-7.28;1:14:-9.22",
        "smiles": "O=C1C=CC(=O)c2c(O)ccc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-asarinin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-asarinin",
            "MetaCyc: CPD-19803"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.44,
        "deltagerr": 6.32,
        "formula": "C20H18O6",
        "id": "cpd33849",
        "inchikey": "PEYUIKBAABKQKQ-FQZPYLGXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.359,
        "name": "(-)-asarinin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-3.78;1:22:-4.25;1:23:-5.03;1:24:-4.65;1:25:-5.94;1:26:-5.45",
        "smiles": "c1cc2c(cc1[C@H]1OC[C@@H]3[C@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-colitosyl-[1->2]-beta-D-galactosyl-[1->3]-N-acetyl-beta-D-glucosaminyl-[1->3]-alpha-D-galactosyl-[1->3]-N-acetyl-D-galactosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-colitosyl-[1->2]-beta-D-galactosyl-[1->3]-N-acetyl-beta-D-glucosaminyl-[1->3]-alpha-D-galactosyl-[1->3]-N-acetyl-D-galactosamine",
            "MetaCyc: CPD-18918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -198.97,
        "deltagerr": 2.16,
        "formula": "C34H58N2O24",
        "id": "cpd33850",
        "inchikey": "NXVBEBMQKUAPPU-WCBFTFLNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 878.831,
        "name": "alpha-L-colitosyl-[1->2]-beta-D-galactosyl-[1->3]-N-acetyl-beta-D-glucosaminyl-[1->3]-alpha-D-galactosyl-[1->3]-N-acetyl-D-galactosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:12.28;1:36:11.89;1:45:13.61;1:47:14.26;1:48:13.24;1:49:12.93;1:50:12.62;1:51:11.36",
        "pkb": "1:45:-3.65;1:47:-3.64;1:48:-3.66;1:49:-3.69;1:50:-3.95;1:51:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylquinolin-2(1H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methylquinolin-2(1H)-one",
            "MetaCyc: CPD-15138"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 95.18,
        "deltagerr": 1.18,
        "formula": "C10H9NO",
        "id": "cpd33851",
        "inchikey": "XXPVCQMOIBCSDT-UHFFFAOYSA-N",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 159.187,
        "name": "8-methylquinolin-2(1H)-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:14.11",
        "pkb": "1:12:-1.88",
        "smiles": "Cc1cccc2ccc(=O)[nH]c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide (E. coli R3 core type)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide (E. coli R3 core type)",
            "MetaCyc: CPD-21361"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -2333.56,
        "deltagerr": 14.61,
        "formula": "C67H108O64P2",
        "id": "cpd33852",
        "inchikey": "VGPYKPFQJCNKMI-QMUCQOOPSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1999.499,
        "name": "core oligosaccharide (E. coli R3 core type)",
        "notes": [
            "GC"
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        "pka": "1:99:12.38;1:100:2.40;1:102:3.03;1:104:11.09;1:106:0.91;1:107:5.95;1:108:0.31;1:110:5.35",
        "pkb": "1:99:-3.96;1:104:-5.18",
        "smiles": "O=C([O-])[C@@]1(O)C[C@@H](O[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]3O[C@H]([C@H](O)CO[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine M",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine M",
            "MetaCyc: CPD-20786"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H32ClN2O2",
        "id": "cpd33853",
        "inchikey": "XFNVGHRNXXALSD-INSWYDPJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.996,
        "name": "ambiguine M",
        "notes": [
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        "pka": "1:7:15.83;1:29:16.43;1:30:14.41;1:31:12.16",
        "pkb": "1:30:-3.06;1:31:-4.04",
        "smiles": "C#[N+][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxybenzimidazolyl methylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxybenzimidazolyl methylcobamide; Coalpha-[alpha-(5-methoxybenzimidazolyl)]-Cobeta-methylcobamide",
            "MetaCyc: CPD-20877"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H89CoN13O15P",
        "id": "cpd33854",
        "inchikey": "UYWMRHPUIKQQCC-STRHOJQKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1346.367,
        "name": "5-methoxybenzimidazolyl methylcobamide",
        "notes": [
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        "pka": "1:62:16.03;1:68:15.29;1:75:14.50;1:83:12.58;1:85:1.82",
        "pkb": "1:75:-2.98;1:79:-0.94;1:81:-1.43;1:82:-0.44;1:83:-3.87",
        "smiles": "COc1ccc2c(c1)[n+]1cn2[C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]3(C)C4=C(C)C5=[N+]6C(=CC7=[N+]8C(=C(C)C9=[N+]%10[C@@](C)([C@@H]([C@@H]3CC(N)=O)N4[Co-3]68%101C)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-L-homotyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-L-homotyrosine",
            "MetaCyc: CPD-17730"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -10.46,
        "deltagerr": 0.67,
        "formula": "C10H13NO4",
        "id": "cpd33855",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.217,
        "name": "3-hydroxy-L-homotyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.62;1:13:14.60;1:15:1.93",
        "pkb": "1:11:8.87;1:12:-5.96;1:13:-3.12",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dimyristoyl-phosphatidyl-ethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dimyristoyl-phosphatidyl-ethanolamine; phosphatidylethanolamine (ditetradecanoyl, n-C14:0)",
            "MetaCyc: CPD-17087"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -347.71,
        "deltagerr": 2.66,
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        "id": "cpd33856",
        "inchikey": "NEZDNQCXEZDCBI-WJOKGBTCSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 635.86,
        "name": "1,2-dimyristoyl-phosphatidyl-ethanolamine",
        "notes": [
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        ],
        "pka": "1:38:1.87",
        "pkb": "1:34:10.00;1:35:-6.74;1:36:-7.35",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5-dihydrofarnesyl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5-dihydrofarnesyl diphosphate",
            "MetaCyc: CPD-20096"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -370.28,
        "deltagerr": 1.97,
        "formula": "C15H24O7P2",
        "id": "cpd33857",
        "inchikey": "VWUIKNIMFVYWDA-KYPPLYASSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 377.29,
        "name": "4,5-dihydrofarnesyl diphosphate",
        "notes": [
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        "pka": "1:16:1.77;1:18:7.42;1:20:3.20",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rosamicin",
        "abstract_compound": null,
        "aliases": [
            "Name: rosamicin",
            "MetaCyc: CPD-18070"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H52NO9",
        "id": "cpd33858",
        "inchikey": "IUPCWCLVECYZRV-PJIGYSDQSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.753,
        "name": "rosamicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:17.13;1:35:14.62;1:37:12.83",
        "pkb": "1:32:8.92;1:34:-6.22;1:35:-2.97;1:37:-3.75;1:38:-5.47;1:40:-4.72;1:41:-4.09",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxydeoxyflexixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxydeoxyflexixanthin",
            "MetaCyc: CPD-20675"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 174.09,
        "deltagerr": 6.66,
        "formula": "C40H56O2",
        "id": "cpd33859",
        "inchikey": "WXKZZHVDHLIKEL-BOBWQXBNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.881,
        "name": "hydroxydeoxyflexixanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.18;1:42:18.57",
        "pkb": "1:41:-1.63;1:42:-1.01",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)C(C)(C)CCC1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-4-sulfanylpentan-2-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-4-sulfanylpentan-2-ol",
            "MetaCyc: CPD-21115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 104.84,
        "deltagerr": 1.38,
        "formula": "C6H14OS",
        "id": "cpd33860",
        "inchikey": "FDBQLLMYSACLPB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.236,
        "name": "4-methyl-4-sulfanylpentan-2-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.68;1:8:9.97",
        "pkb": "1:7:-2.53",
        "smiles": "CC(O)CC(C)(C)S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-thioribothymidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-thioribothymidine; 5-methyl-2-thiouridine; m5s2U; s2T",
            "MetaCyc: CPD-20074"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N2O5S",
        "id": "cpd33861",
        "inchikey": "SNNBPMAXGYBMHM-JXOAFFINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.291,
        "name": "2-thioribothymidine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:7.96;1:13:14.80;1:14:13.97;1:15:12.63",
        "pkb": "1:13:-2.98;1:14:-3.66;1:15:-3.79;1:16:-2.75;1:17:-4.47",
        "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ac",
        "abstract_compound": null,
        "aliases": [
            "Name: Ac",
            "MetaCyc: GLYCO-CT-ACETYL"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33862",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Ac",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(beta-D-ribofuranosyl)thymine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(beta-D-ribofuranosyl)thymine; 5-methyluridine; ribosylthymidine; ribothymidine; thymine riboside",
            "MetaCyc: CPD-15123"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.06,
        "deltagerr": 0.95,
        "formula": "C10H14N2O6",
        "id": "cpd33863",
        "inchikey": "DWRXFEITVBNRMK-JXOAFFINSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.23,
        "name": "1-(beta-D-ribofuranosyl)thymine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.95;1:13:14.80;1:14:13.97;1:15:12.62",
        "pkb": "1:13:-2.98;1:14:-3.66;1:15:-3.79;1:16:-4.97;1:18:-4.21",
        "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-oxo-L-prolyl-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-oxo-L-prolyl-L-glutamine; L-pyroglutamyl-L-glutamine",
            "MetaCyc: CPD-20362"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.66,
        "deltagerr": 1.52,
        "formula": "C10H14N3O5",
        "id": "cpd33864",
        "inchikey": "ILAITOFTZJRIFJ-ZBHICJROSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.238,
        "name": "5-oxo-L-prolyl-L-glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.73;1:12:11.23;1:13:13.27;1:17:3.64",
        "pkb": "1:14:-1.49;1:15:-2.28;1:16:-4.60",
        "smiles": "NC(=O)CCC(NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-[(2-O-.beta.-D-Glucopyranosyl-.alpha.-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid .beta.-D-glucopyranosyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-[(2-O-.beta.-D-Glucopyranosyl-.alpha.-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid .beta.-D-glucopyranosyl ester; stevioside",
            "MetaCyc: CPD-14504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H60O18",
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        "inchikey": "UEDUENGHJMELGK-CFOPWMEESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 804.881,
        "name": "13-[(2-O-.beta.-D-Glucopyranosyl-.alpha.-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid .beta.-D-glucopyranosyl ester",
        "notes": [
            "GC"
        ],
        "pka": "1:42:15.09;1:43:13.09;1:44:13.49;1:45:14.06;1:46:14.58;1:47:12.70;1:48:12.31;1:49:11.84",
        "pkb": "1:42:-3.65;1:43:-3.65;1:44:-3.65;1:45:-3.68;1:46:-3.68;1:47:-3.69;1:48:-3.95;1:49:-3.96",
        "smiles": "C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Chol-P-GalNAc)-(Chol-P-GalNAc)-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (Chol-P-GalNAc)-(Chol-P-GalNAc)-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol; [6-O-(choline-phospho)-N-acetyl-alpha-D-galactosaminyl]-(1->3)-[6-O-(choline-phospho)-N-acetyl-beta-D-galactosaminyl]-[6-O-(phosphoribitol)]-beta-D-glucosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-beta-D-galactosyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19328"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1319.71,
        "deltagerr": 9.75,
        "formula": "C100H175N6O38P5",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2224.369,
        "name": "(Chol-P-GalNAc)-(Chol-P-GalNAc)-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:102:11.94;1:104:12.51;1:119:1.23;1:121:1.65;1:124:2.00;1:126:3.23;1:127:2.40",
        "pkb": "1:101:8.68",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](C)[C@H]([NH3+])[C@@H]1O[C@@H]1O[C@H](COP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]3O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-undecylpyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-undecylpyrrole",
            "MetaCyc: CPD-17026"
        ],
        "charge": 0,
        "comprised_of": null,
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        "formula": "C15H27N",
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        "is_core": 0,
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        "mass": 221.385,
        "name": "2-undecylpyrrole",
        "notes": [
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            "EQU"
        ],
        "pka": "1:16:18.07",
        "pkb": "",
        "smiles": "CCCCCCCCCCCc1ccc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6G-di-beta-D-fructofuranosylsucrose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6G-di-beta-D-fructofuranosylsucrose",
            "MetaCyc: CPD-16460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -281.46,
        "deltagerr": 1.64,
        "formula": "C24H42O21",
        "id": "cpd33868",
        "inchikey": "UXTMRPZZCGCJKS-DLQNOBSRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.583,
        "name": "6G-di-beta-D-fructofuranosylsucrose",
        "notes": [
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        ],
        "pka": "1:31:14.05;1:32:13.71;1:33:13.34;1:34:14.47;1:35:12.69;1:36:12.31;1:37:11.97;1:38:11.54",
        "pkb": "1:31:-3.69;1:32:-3.69;1:33:-3.69;1:34:-3.68;1:35:-3.95;1:36:-4.04;1:37:-4.04;1:38:-4.04",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "15-decarboxymethyl-epsilon-rhodomycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-decarboxymethyl-epsilon-rhodomycinone",
            "MetaCyc: CPD-15788"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 6.4,
        "formula": "C20H18O7",
        "id": "cpd33869",
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        "mass": 370.358,
        "name": "15-decarboxymethyl-epsilon-rhodomycinone",
        "notes": [
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        ],
        "pka": "1:21:8.05;1:22:14.14;1:24:8.81;1:26:10.54;1:27:14.88",
        "pkb": "1:21:-5.65;1:22:-3.28;1:23:-7.57;1:24:-5.60;1:25:-8.41;1:26:-4.88;1:27:-3.03",
        "smiles": "CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-DCA-CC",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-DCA-CC; (+)-dehydrodiconiferyl acid carboxylate; (2S,3S)-5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate",
            "MetaCyc: CPD-18965"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -104.11,
        "deltagerr": 2.43,
        "formula": "C20H16O8",
        "id": "cpd33870",
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        "mass": 384.342,
        "name": "(+)-DCA-CC",
        "notes": [
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        "pka": "1:21:9.91;1:23:3.07;1:25:3.77",
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        "smiles": "COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@@H]2C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8-ethyl-12-methylbacteriochlorophyll c",
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        "aliases": [
            "Name: (31R)-8-ethyl-12-methylbacteriochlorophyll c",
            "MetaCyc: CPD-18859"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H59MgN4O4",
        "id": "cpd33871",
        "inchikey": "",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 792.334,
        "name": "(31R)-8-ethyl-12-methylbacteriochlorophyll c",
        "notes": [
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        "pka": "1:23:16.23;1:54:14.85",
        "pkb": "1:54:-2.86;1:55:-7.75;1:56:-6.95",
        "smiles": "CCc1c(C)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c([C@@H](C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)",
            "MetaCyc: CPD-18405"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 3.14,
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        "mass": 705.928,
        "name": "phosphatidylglycerol (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)",
        "notes": [
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        "pka": "1:38:15.57;1:39:13.64;1:43:1.89",
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        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "puromycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: puromycin A",
            "MetaCyc: CPD-15353"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 194.53,
        "deltagerr": 2.34,
        "formula": "C22H27N7O6",
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        "mass": 485.499,
        "name": "puromycin A",
        "notes": [
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        "pka": "1:27:14.47;1:30:15.15;1:31:9.79;1:32:12.81",
        "pkb": "1:23:-7.62;1:24:3.67;1:25:2.33;1:26:-1.12;1:30:-2.97;1:31:-5.11;1:32:-3.69",
        "smiles": "COc1ccc(/C=C(\\N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-coumaryl-4-coumarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-coumaryl-4-coumarate",
            "MetaCyc: CPD-17610"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 92.79,
        "deltagerr": 1.67,
        "formula": "C18H16O4",
        "id": "cpd33874",
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        "mass": 296.322,
        "name": "4-coumaryl-4-coumarate",
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        "pka": "1:19:9.76;1:20:9.15",
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        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a dimer of adjacent thymidine and 2'-deoxycytidine in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: a dimer of adjacent thymidine and 2'-deoxycytidine in DNA",
            "MetaCyc: CPD-20744"
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        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "a dimer of adjacent thymidine and 2'-deoxycytidine in DNA",
        "notes": [
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        "pka": "1:13:19.70;1:22:11.57;1:28:3.09;1:32:2.60;1:34:1.59",
        "pkb": "1:21:2.13;1:38:-4.91;1:39:-4.19",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])O*)N1C(=O)N=C(N)C3C4C(=O)NC(=O)N2C4(C)C31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-alanyl-(2S,3E)-amino-4-methoxy-but-3-enoyl-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-alanyl-(2S,3E)-amino-4-methoxy-but-3-enoyl-L-alanine",
            "MetaCyc: CPD-20106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.06,
        "deltagerr": 1.56,
        "formula": "C11H19N3O5",
        "id": "cpd33876",
        "inchikey": "GCYMRSXFQNUOET-AAOVDQSGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.288,
        "name": "L-alanyl-(2S,3E)-amino-4-methoxy-but-3-enoyl-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:13.55;1:14:12.14;1:17:3.61",
        "pkb": "1:12:8.09;1:15:-4.16;1:19:-5.28",
        "smiles": "CO/C=C/[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MIPC-3 (C24)",
        "abstract_compound": null,
        "aliases": [
            "Name: MIPC-3 (C24); MIPC-C (C24); Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0); mannosylinositol phosphorylceramide C (18:0/24:0); mannosylinositol phosphorylceramide C (C24)",
            "MetaCyc: CPD-16393"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -657.92,
        "deltagerr": 4.42,
        "formula": "C54H105NO18P",
        "id": "cpd33877",
        "inchikey": "HVXJHKJMUGDFHR-PQEUPXAUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1087.393,
        "name": "MIPC-3 (C24)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:55:12.41;1:60:13.12;1:61:14.20;1:63:13.53;1:64:12.77;1:65:14.87;1:66:11.94;1:68:1.84",
        "pkb": "1:60:-3.65;1:61:-3.68;1:63:-3.65;1:64:-3.65;1:65:-3.67;1:66:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-aminotridecan-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-aminotridecan-4-one; Am-CAI-1",
            "MetaCyc: CPD-17490"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 252.17,
        "deltagerr": 0.95,
        "formula": "C13H28NO",
        "id": "cpd33878",
        "inchikey": "CHUUFNGUFRWICF-LBPRGKRZSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 214.37,
        "name": "(S)-3-aminotridecan-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:18.46",
        "pkb": "1:14:8.14;1:15:-7.95",
        "smiles": "CCCCCCCCCC(=O)[C@@H]([NH3+])CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxycamptothecin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxycamptothecin",
            "MetaCyc: CPD-21275"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.83,
        "deltagerr": 5.05,
        "formula": "C20H16N2O5",
        "id": "cpd33879",
        "inchikey": "UVFJKPZCWNNEPS-OZBJMMHXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 364.357,
        "name": "5-hydroxycamptothecin",
        "notes": [
            "GC"
        ],
        "pka": "1:23:12.47;1:26:11.63",
        "pkb": "1:21:2.83;1:23:-3.94;1:24:-5.83;1:25:-7.74;1:26:-4.24",
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(O)c2cc3ccccc3nc2-1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanocycline A",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanocycline A",
            "MetaCyc: CPD-18027"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26N4O5",
        "id": "cpd33880",
        "inchikey": "KDWXMIJUXUSUMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.471,
        "name": "cyanocycline A",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.04",
        "pkb": "1:24:5.90;1:25:2.67;1:26:-7.28;1:27:-2.78;1:30:-5.39;1:31:-9.36",
        "smiles": "COC1=C(C)C(=O)C2=C(C1=O)C(CO)N1C(C#N)C3CC4C(C1C2N1CCOC41)N3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,5E)-dodeca-2,5-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,5E)-dodeca-2,5-dienoyl-CoA; (2E,5E)-dodecadienoyl-CoA; 2-trans, 5-trans-dodecadienoyl-CoA",
            "MetaCyc: CPD-15689"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -232.63,
        "deltagerr": 2.46,
        "formula": "C33H50N7O17P3S",
        "id": "cpd33881",
        "inchikey": "ZSJRXHRCABOSNC-UOVVPLBNSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 941.776,
        "name": "(2E,5E)-dodeca-2,5-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "CCCCCC/C=C/C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxy-trans-mycolate (M. tuberculosis)",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxy-trans-mycolate (M. tuberculosis); hydroxy-trans-mycolic acid (M. tuberculosis)",
            "MetaCyc: CPD-19458"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1582.69,
        "deltagerr": 7.29,
        "formula": "C84H165O4",
        "id": "cpd33882",
        "inchikey": "YTDPGVZFXDDCKQ-BCHPWMMUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1239.225,
        "name": "hydroxy-trans-mycolate (M. tuberculosis)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:85:19.08;1:86:14.97;1:87:4.79",
        "pkb": "1:85:-1.02;1:86:-2.93",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhizocticin D",
        "abstract_compound": null,
        "aliases": [
            "Name: rhizocticin D",
            "MetaCyc: CPD-16813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -306.39,
        "deltagerr": 2.48,
        "formula": "C17H33N6O7P",
        "id": "cpd33883",
        "inchikey": "CJJARRUKCLRYDP-DCRFLDTMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 464.457,
        "name": "rhizocticin D",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.63;1:23:13.72;1:26:3.43;1:28:8.51;1:29:1.73",
        "pkb": "1:18:7.89;1:20:11.84;1:21:-1.01",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](/C=C\\CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylmethylisothiocyanate-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-ylmethylisothiocyanate-L-cysteine",
            "MetaCyc: CPD-21171"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H14N3O2S2",
        "id": "cpd33884",
        "inchikey": "PXXMQCDXUMTVFC-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.4,
        "name": "indol-3-ylmethylisothiocyanate-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:16.01;1:16:7.27;1:17:2.32",
        "pkb": "1:14:8.46",
        "smiles": "[NH3+][C@@H](CSC(=S)[N-]Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guanosine 3',5'-bis(dihydrogen phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: guanosine 3',5'-bis(dihydrogen phosphate); pGp",
            "MetaCyc: CPD0-2634"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33885",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "guanosine 3',5'-bis(dihydrogen phosphate)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2-furanylmethyl)-3,7-dihydro-1,8-dimethyl-1H-purine-2,6-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2-furanylmethyl)-3,7-dihydro-1,8-dimethyl-1H-purine-2,6-dione; 3-furfuryl-1,8-dimethylxanthine; furafylline",
            "MetaCyc: CPD-20536"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.2,
        "deltagerr": 2.97,
        "formula": "C12H12N4O3",
        "id": "cpd33886",
        "inchikey": "KGQZGCIVHYLPBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.252,
        "name": "3-(2-furanylmethyl)-3,7-dihydro-1,8-dimethyl-1H-purine-2,6-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:13:8.27",
        "pkb": "1:14:-0.26;1:17:-9.15;1:19:-0.51",
        "smiles": "Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-3'-methyltaxifolin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-3'-methyltaxifolin",
            "MetaCyc: CPD-21289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -178.48,
        "deltagerr": 2.45,
        "formula": "C16H14O7",
        "id": "cpd33887",
        "inchikey": "JWYULKXTGMJKKM-JKSUJKDBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.274,
        "name": "(+)-3'-methyltaxifolin",
        "notes": [
            "GC"
        ],
        "pka": "1:17:7.75;1:18:10.02;1:19:9.28;1:21:12.33",
        "pkb": "1:17:-6.39;1:18:-5.10;1:19:-5.08;1:20:-8.43;1:21:-4.04;1:22:-4.63;1:23:-5.24",
        "smiles": "COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-3-pentyl-4,5-dihydro-3H-pyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-pentyl-4,5-dihydro-3H-pyrrole",
            "MetaCyc: CPD-17008"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 212.0,
        "deltagerr": 2.24,
        "formula": "C10H20N",
        "id": "cpd33888",
        "inchikey": "SYVGKQQCYXDCKB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.275,
        "name": "2-methyl-3-pentyl-4,5-dihydro-3H-pyrrole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:9.67",
        "smiles": "CCCCCC1CC[NH+]=C1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-amino-5-methylhexanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-amino-5-methylhexanoyl-CoA",
            "MetaCyc: CPD-19831"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -782.33,
        "deltagerr": 3.61,
        "formula": "C28H46N8O17P3S",
        "id": "cpd33889",
        "inchikey": "WARUUWYLOUYHGR-FPVIQYCMSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 891.696,
        "name": "3-amino-5-methylhexanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:29:9.57;1:33:4.89;1:34:-7.46;1:35:-1.06",
        "smiles": "CC(C)CC([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans, 4-trans-undecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans, 4-trans-undecadienoyl-CoA; 2E, 4E-undecadienoyl-CoA",
            "MetaCyc: CPD-15661"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -253.79,
        "deltagerr": 2.42,
        "formula": "C32H48N7O17P3S",
        "id": "cpd33890",
        "inchikey": "SZKPLUULGGERFD-MSNZEOPQSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 927.749,
        "name": "2-trans, 4-trans-undecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:42:-3.87",
        "smiles": "CCCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3-methylbut-2-enyl)-3,4-didehydro-1,2-dihydro-psi,psi-caroten-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-methylbut-2-enyl)-3,4-didehydro-1,2-dihydro-psi,psi-caroten-1-ol; isopentenyldehydrorhodopin",
            "MetaCyc: CPD-18006"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 260.34,
        "deltagerr": 7.52,
        "formula": "C45H64O",
        "id": "cpd33891",
        "inchikey": "KMABSCJZIWNFFA-MBGUUZMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "2-(3-methylbut-2-enyl)-3,4-didehydro-1,2-dihydro-psi,psi-caroten-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:46:19.40",
        "pkb": "1:46:-0.87",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CC=C(C)C)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-hydroxy-chol-5-en-24-oyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxy-chol-5-en-24-oyl-CoA",
            "MetaCyc: CPD-16465"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -766.01,
        "deltagerr": 8.03,
        "formula": "C45H68N7O18P3S",
        "id": "cpd33892",
        "inchikey": "DKELDRAQTZYGEK-IOUXELQFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1120.05,
        "name": "3beta-hydroxy-chol-5-en-24-oyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gly-Ile",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Ile; glycyl-L-isoleucine",
            "MetaCyc: CPD-20343"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 40.92,
        "deltagerr": 0.69,
        "formula": "C8H16N2O3",
        "id": "cpd33893",
        "inchikey": "KGVHCTWYMPWEGN-FSPLSTOPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.226,
        "name": "Gly-Ile",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.84;1:12:3.89",
        "pkb": "1:9:8.14;1:11:-4.15",
        "smiles": "CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1-myristoyl-2-palmitoleoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1-myristoyl-2-palmitoleoylglycerol",
            "MetaCyc: CPD-18387"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 105.25,
        "deltagerr": 3.06,
        "formula": "C42H73N3O15P2",
        "id": "cpd33894",
        "inchikey": "IEQRVXJXFRABNB-OMECZFNXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 921.997,
        "name": "CDP-1-myristoyl-2-palmitoleoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:19.22;1:48:14.03;1:49:12.56;1:52:3.20;1:54:1.82",
        "pkb": "1:44:4.34;1:46:-7.04;1:48:-3.66;1:49:-3.79;1:59:-4.79",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "polymyxin A",
        "abstract_compound": null,
        "aliases": [
            "Name: polymyxin A",
            "MetaCyc: CPD-16444"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -430.14,
        "deltagerr": 7.75,
        "formula": "C51H101N16O14",
        "id": "cpd33895",
        "inchikey": "XRBFWBMDMQIAQF-QWWKCOAGSA-S",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1162.458,
        "name": "polymyxin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:65:11.51;1:66:12.45;1:67:11.98",
        "pkb": "1:52:8.84;1:53:9.54;1:54:9.84;1:55:9.24;1:56:10.23",
        "smiles": "CCC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](C(C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)C(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-7-carboxy-4-methyl-5-oxohept-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-7-carboxy-4-methyl-5-oxohept-2-enoyl-CoA",
            "MetaCyc: CPD-21417"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -864.96,
        "deltagerr": 3.65,
        "formula": "C30H41N7O20P3S",
        "id": "cpd33896",
        "inchikey": "DCIFHUBNGNDJPP-ZKOLKFIGSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 944.67,
        "name": "(2E)-7-carboxy-4-methyl-5-oxohept-2-enoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:40:4.02;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.20",
        "pkb": "1:34:4.93;1:35:-7.46;1:36:-1.06",
        "smiles": "CC(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl-diphospho-ditrans,octacis-undecaprenol; AATGal-PP-lipid; AATGal-PP-undecaprenol; C55-PP-AATGal; bactoprenyl-diphospho-acetamido-4-amino-6-deoxygalactopyranose",
            "MetaCyc: CPD-16607"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 770.91,
        "deltagerr": 6.77,
        "formula": "C63H105N2O10P2",
        "id": "cpd33897",
        "inchikey": "RPFZZWLWWYHEGN-PLIMUWPISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1112.477,
        "name": "2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:65:12.52;1:67:13.77;1:69:3.17;1:71:1.73",
        "pkb": "1:64:8.79;1:66:-1.61;1:67:-3.35;1:73:-6.15",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "echinocandin B",
        "abstract_compound": null,
        "aliases": [
            "Name: echinocandin B",
            "MetaCyc: CPD-17711"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 339.23,
        "deltagerr": 6.41,
        "formula": "C52H81N7O16",
        "id": "cpd33898",
        "inchikey": "FAUOJMHVEYMQQG-HVYQDZECSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1060.249,
        "name": "echinocandin B",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.50;1:54:11.44;1:55:11.76;1:56:13.67;1:57:11.04;1:62:9.46;1:68:13.05;1:71:12.10",
        "pkb": "1:62:-5.96;1:68:-3.55;1:71:-3.78",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dipalmitoyl-3'-O-(L-lysyl)-phosphatidylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dipalmitoyl-3'-O-(L-lysyl)-phosphatidylglycerol",
            "MetaCyc: CPD-18815"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -447.64,
        "deltagerr": 3.49,
        "formula": "C44H88N2O11P",
        "id": "cpd33899",
        "inchikey": "IKYFVWXVCARWQS-HMVVSKLPSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 852.16,
        "name": "1,2-dipalmitoyl-3'-O-(L-lysyl)-phosphatidylglycerol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:13.66;1:52:1.89",
        "pkb": "1:45:10.21;1:46:7.40;1:47:-3.40;1:48:-6.68;1:49:-7.19;1:50:-7.74",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)COC(=O)[C@@H]([NH3+])CCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myristoylated pyoverdine intermediate",
        "abstract_compound": null,
        "aliases": [
            "Name: myristoylated pyoverdine intermediate",
            "MetaCyc: CPD-18044"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H39N4O4R",
        "id": "cpd33900",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "myristoylated pyoverdine intermediate",
        "notes": [
            "GC"
        ],
        "pka": "1:28:13.67;1:30:13.11;1:32:12.51;1:33:9.34",
        "pkb": "1:29:4.97;1:32:-6.68;1:33:-6.31;1:35:-6.61",
        "smiles": "*NC(=O)[C@@H]1CCN=C2C(NC(=O)CCCCCCCCCCCCC)=Cc3cc(O)c(O)cc3N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(glutathion-S-yl)-3-methylhexan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(glutathion-S-yl)-3-methylhexan-1-ol; 3-(glutathion-S-yl)-3-methylhexanol",
            "MetaCyc: CPD-21199"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -246.64,
        "deltagerr": 1.75,
        "formula": "C17H30N3O7S",
        "id": "cpd33901",
        "inchikey": "NJNGQWPDGNWCCL-FAGLKTCQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.5,
        "name": "3-(glutathion-S-yl)-3-methylhexan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.76;1:20:12.58;1:21:15.96;1:24:3.79;1:27:1.81",
        "pkb": "1:18:9.31;1:21:-2.39;1:22:-1.83",
        "smiles": "CCCC(C)(CCO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apicidin F",
        "abstract_compound": null,
        "aliases": [
            "Name: apicidin F",
            "MetaCyc: CPD-17958"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H42N5O7",
        "id": "cpd33902",
        "inchikey": "NTAHFSRRNUUVIN-FFXXRDAYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 644.746,
        "name": "apicidin F",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.24;1:36:10.76;1:37:11.68;1:38:11.22;1:41:4.14",
        "pkb": "1:43:-4.14;1:45:-3.15;1:46:-5.05",
        "smiles": "COn1cc(CC2NC(=O)[C@H](CCCCCC(=O)[O-])NC(=O)[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(4-sulfophenyl)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(4-sulfophenyl)butanoate; 3-(4-sulfophenyl)butyrate",
            "MetaCyc: CPD-16865"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -170.18,
        "deltagerr": 1.15,
        "formula": "C10H10O5S",
        "id": "cpd33903",
        "inchikey": "MRXFSOHFNUZITK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 242.246,
        "name": "3-(4-sulfophenyl)butanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.69;1:13:-2.04",
        "pkb": "",
        "smiles": "CC(CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-alpha-thujene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-thujene; (1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene",
            "MetaCyc: CPD-20223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 37.44,
        "deltagerr": 3.68,
        "formula": "C10H16",
        "id": "cpd33904",
        "inchikey": "KQAZVFVOEIRWHN-NXEZZACHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.236,
        "name": "(-)-alpha-thujene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@]2(C(C)C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,15-diacetoxyscirpenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,15-diacetoxyscirpenol; anguidin; anguidine; diacetoxyscirpenol",
            "MetaCyc: CPD-18412"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O7",
        "id": "cpd33905",
        "inchikey": "ZPPOOYJPNZHNBT-SJMWEYMPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.41,
        "name": "3,15-diacetoxyscirpenol",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.53",
        "pkb": "1:20:-6.71;1:21:-7.31;1:22:-3.44;1:24:-3.93;1:26:-4.57",
        "smiles": "CC(=O)OC[C@]12CCC(C)=CC1OC1[C@H](OC(C)=O)[C@@H](O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1->3)-beta-D-galactobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: (1->3)-beta-D-galactobiose; beta-(1->3)-galactobiose; beta-D-galactopyranosyl-(1->3)-D-galactopyranose; beta-Gal-(1->3)-Gal",
            "MetaCyc: CPD8J2-19"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.76,
        "deltagerr": 3.02,
        "formula": "C12H22O11",
        "id": "cpd33906",
        "inchikey": "QIGJYVCQYDKYDW-UACSRZGOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "(1->3)-beta-D-galactobiose",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.20;1:14:14.73;1:15:13.65;1:16:12.77;1:17:14.30;1:18:12.17;1:19:13.20;1:20:11.25",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.65;1:16:-3.66;1:17:-3.68;1:18:-3.95;1:19:-3.95;1:20:-4.39",
        "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-(1H-indol-3-yl)acetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-(1H-indol-3-yl)acetonitrile",
            "MetaCyc: CPD-21441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.73,
        "deltagerr": 5.16,
        "formula": "C10H8N2O",
        "id": "cpd33907",
        "inchikey": "VGQUBGXRAQAKRE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.186,
        "name": "2-hydroxy-2-(1H-indol-3-yl)acetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:12:15.02;1:13:11.94",
        "pkb": "1:13:-4.14",
        "smiles": "N#CC(O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassicicene C",
        "abstract_compound": null,
        "aliases": [
            "Name: brassicicene C",
            "MetaCyc: CPD-16830"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.41,
        "deltagerr": 2.77,
        "formula": "C21H32O4",
        "id": "cpd33908",
        "inchikey": "JYZGDIADQSQUAG-POPLHLQASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.481,
        "name": "brassicicene C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.78;1:24:13.44",
        "pkb": "1:22:-0.71;1:23:-5.53;1:24:-3.48;1:25:-4.11",
        "smiles": "COCC1(O)CC[C@@H]2/C1=C\\[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)CC(O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-galactarolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-galactarolactone; D-galactaro-1,4-lactone; D-saccharic acid 1,4-lactone; galactaro-1,4-lactone",
            "MetaCyc: CPD-16522"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -259.0,
        "deltagerr": 1.1,
        "formula": "C6H7O7",
        "id": "cpd33909",
        "inchikey": "XECPAIJNBXCOBO-LYEVXEPXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.117,
        "name": "1,4-galactarolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.93;1:8:11.62;1:9:13.10;1:10:3.06",
        "pkb": "1:7:-3.75;1:8:-4.26;1:9:-4.27;1:12:-7.45",
        "smiles": "O=C([O-])C(O)[C@@H]1OC(=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-benzyl-3-oxobutanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-benzyl-3-oxobutanedioate",
            "MetaCyc: CPD-15325"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -75.81,
        "deltagerr": 0.73,
        "formula": "C11H8O5",
        "id": "cpd33910",
        "inchikey": "FQQOIIGFBAVLQP-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.181,
        "name": "2-benzyl-3-oxobutanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.96;1:14:4.07;1:15:3.00",
        "pkb": "1:12:-9.96",
        "smiles": "O=C([O-])C(=O)C(Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-geranylumbelliferone",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-geranylumbelliferone",
            "MetaCyc: CPD-19822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -13.74,
        "deltagerr": 2.05,
        "formula": "C19H22O3",
        "id": "cpd33911",
        "inchikey": "QPMKRRUDQIKGNH-VGOFMYFVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.381,
        "name": "8-geranylumbelliferone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.64",
        "pkb": "1:20:-7.26;1:21:-6.94",
        "smiles": "CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxyflexixanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxyflexixanthin",
            "MetaCyc: CPD-20674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 711.13,
        "deltagerr": 4.96,
        "formula": "C40H54O2",
        "id": "cpd33912",
        "inchikey": "GCDPDLHIDNBTJP-BOBWQXBNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.865,
        "name": "deoxyflexixanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:18.57",
        "pkb": "1:41:-4.75;1:42:-1.24",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)C(C)(C)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-sedoheptulopyranose 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-sedoheptulopyranose 7-phosphate",
            "MetaCyc: CPD-19339"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -331.37,
        "deltagerr": 0.43,
        "formula": "C7H13O10P",
        "id": "cpd33913",
        "inchikey": "CBIDVWSRUUODHL-OVHBTUCOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.147,
        "name": "alpha-D-sedoheptulopyranose 7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.37;1:9:13.43;1:10:15.02;1:11:12.57;1:12:10.28;1:13:1.22;1:15:6.25",
        "pkb": "1:8:-3.45;1:9:-3.65;1:10:-3.68;1:11:-4.03;1:12:-4.86;1:17:-4.42",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacteriochlorophyllide b",
        "abstract_compound": null,
        "aliases": [
            "Name: bacteriochlorophyllide b",
            "MetaCyc: CPD-18885"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H32MgN4O6",
        "id": "cpd33914",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.966,
        "name": "bacteriochlorophyllide b",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.81;1:31:12.56;1:42:3.84",
        "pkb": "1:40:-7.58;1:43:-8.27;1:44:-6.98",
        "smiles": "C/C=C1/C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)[O-])C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-diapolycopene-4-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-diapolycopene-4-al",
            "MetaCyc: CPD-20451"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 193.3,
        "deltagerr": 6.23,
        "formula": "C30H38O",
        "id": "cpd33915",
        "inchikey": "WJIRXBXHLMIPEE-FXMPDBABSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.63,
        "name": "4,4'-diapolycopene-4-al",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:31:-4.17",
        "smiles": "CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-triacontane-3,9,11-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-triacontane-3,9,11-triol; C31-phthiotriol",
            "MetaCyc: CPD-18613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 552.26,
        "deltagerr": 2.4,
        "formula": "C31H64O3",
        "id": "cpd33916",
        "inchikey": "USCKBWYPQYRTMB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 484.845,
        "name": "4-methyl-triacontane-3,9,11-triol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:15.58;1:33:14.88;1:34:18.83",
        "pkb": "1:32:-2.72;1:33:-2.72;1:34:-1.12",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-gulopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-gulopyranose; beta-D-gulose",
            "MetaCyc: CPD-15622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd33917",
        "inchikey": "WQZGKKKJIJFFOK-AIECOIEWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-D-gulopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-2,4-diaminobutanoate-N1-citryl-N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-2,4-diaminobutanoate-N1-citryl-N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21011"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -305.3,
        "deltagerr": 2.4,
        "formula": "C23H41N4O9",
        "id": "cpd33918",
        "inchikey": "GYXCPQLTRPJKSK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.598,
        "name": "N5-2,4-diaminobutanoate-N1-citryl-N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.83;1:26:15.30;1:32:1.75;1:34:3.67;1:35:13.42;1:36:8.30",
        "pkb": "1:24:9.17;1:28:-2.19;1:35:-4.15;1:36:-5.70",
        "smiles": "CCCCCCCCCC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-bromo-3-(3,5-dibromo-2-hydroxyphenoxy)benzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-bromo-3-(3,5-dibromo-2-hydroxyphenoxy)benzene-1,2-diol",
            "MetaCyc: CPD-20597"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -56.18,
        "deltagerr": 4.69,
        "formula": "C12H6Br3O4",
        "id": "cpd33919",
        "inchikey": "GWDIJRQTFFNFPS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.897,
        "name": "5-bromo-3-(3,5-dibromo-2-hydroxyphenoxy)benzene-1,2-diol",
        "notes": [
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        ],
        "pka": "1:16:11.54;1:17:4.87;1:18:8.11",
        "pkb": "1:16:-6.69;1:17:-7.35;1:18:-6.95;1:19:-3.79",
        "smiles": "[O-]c1c(Br)cc(Br)cc1Oc1cc(Br)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cytosyl-4'-dehydro-beta-D-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: cytosyl-4'-dehydro-beta-D-glucuronate; cytosyl-4'-oxo-beta-D-glucuronate",
            "MetaCyc: CPD-17161"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.04,
        "deltagerr": 1.08,
        "formula": "C10H10N3O7",
        "id": "cpd33920",
        "inchikey": "MVILQFUTTMAQGD-VXUIKNBNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.205,
        "name": "cytosyl-4'-dehydro-beta-D-glucuronate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.63;1:11:19.22;1:14:12.10;1:16:13.61;1:18:3.02",
        "pkb": "1:12:4.04;1:14:-4.02;1:16:-3.83;1:20:-4.89",
        "smiles": "Nc1ccn([C@@H]2O[C@H](C(=O)[O-])C(=O)[C@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(arachidoyl)adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (arachidoyl)adenylate; (cosanoyl)adenylate",
            "MetaCyc: CPD-18626"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 3.49,
        "formula": "C30H51N5O8P",
        "id": "cpd33921",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.735,
        "name": "(arachidoyl)adenylate",
        "notes": [
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            "EQ"
        ],
        "pka": "1:31:18.54;1:37:13.98;1:38:12.46;1:40:0.83",
        "pkb": "1:31:-6.38;1:32:3.94;1:33:-7.80;1:34:-1.06;1:37:-3.67;1:38:-3.85;1:42:-5.00",
        "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinolin-7-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: quinolin-7-ol",
            "MetaCyc: CPD-15131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.5,
        "deltagerr": 1.15,
        "formula": "C9H7NO",
        "id": "cpd33922",
        "inchikey": "XCRPPAPDRUBKRJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.16,
        "name": "quinolin-7-ol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:11:8.82",
        "pkb": "1:10:4.91;1:11:-6.22",
        "smiles": "Oc1ccc2cccnc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C.p.450 monoglucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: C.p.450 monoglucoside; C.p.450-beta-D-glucoside",
            "MetaCyc: CPD-20664"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.54,
        "deltagerr": 6.89,
        "formula": "C56H82O7",
        "id": "cpd33923",
        "inchikey": "UCVXTUCEDYVMOY-SYYFHKHZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.26,
        "name": "C.p.450 monoglucoside",
        "notes": [
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        "pka": "1:57:16.65;1:58:15.02;1:59:13.20;1:60:14.41;1:61:12.21",
        "pkb": "1:57:-2.08;1:58:-2.98;1:59:-3.65;1:60:-3.68;1:61:-3.95;1:62:-4.08;1:63:-4.94",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCC(C/C=C(\\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)C(C)(C)C(C/C=C(\\C)CO)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose mono-4-lauroate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose mono-4-lauroate; sucrose-4-lauroate",
            "MetaCyc: CPD-19021"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.58,
        "deltagerr": 1.28,
        "formula": "C24H44O12",
        "id": "cpd33924",
        "inchikey": "YFTHUKVJRMGIEW-LFXIRSKSSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 524.604,
        "name": "sucrose mono-4-lauroate",
        "notes": [
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            "EQU"
        ],
        "pka": "1:25:15.04;1:26:14.54;1:27:13.28;1:29:14.10;1:30:13.72;1:31:12.45;1:32:11.87",
        "pkb": "1:25:-2.98;1:26:-2.98;1:27:-3.46;1:29:-3.69;1:30:-3.69;1:31:-3.95;1:32:-4.04;1:33:-4.39",
        "smiles": "CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylbenzoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylbenzoyl-CoA",
            "MetaCyc: CPD-14809"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -368.68,
        "deltagerr": 2.08,
        "formula": "C29H38N7O17P3S",
        "id": "cpd33925",
        "inchikey": "UVPLYHXZJGQOQS-SXQYHYLKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 881.637,
        "name": "4-methylbenzoyl-CoA",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:38:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:38:-3.87",
        "smiles": "Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiomarinol B",
        "abstract_compound": null,
        "aliases": [
            "Name: thiomarinol B",
            "MetaCyc: CPD-17951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H44N2O11S2",
        "id": "cpd33926",
        "inchikey": "DVQBKROGZULVGL-XVYZEKPJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 672.804,
        "name": "thiomarinol B",
        "notes": [
            "GC"
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        "pka": "1:31:8.48;1:32:14.02;1:33:18.20;1:36:13.49;1:37:14.81;1:38:12.86",
        "pkb": "1:33:-1.40;1:36:-3.47;1:37:-3.33;1:38:-3.62;1:39:-5.32;1:43:-4.15",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCC(=O)NC1=C2SS(=O)(=O)C=C2NC1=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desacetoxyvindorosine",
        "abstract_compound": null,
        "aliases": [
            "Name: desacetoxyvindorosine",
            "MetaCyc: CPD-19897"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N2O3",
        "id": "cpd33927",
        "inchikey": "VCANAWRETHJMLW-CTILAWNOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.483,
        "name": "desacetoxyvindorosine",
        "notes": [
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        "pka": "1:26:11.76",
        "pkb": "1:23:-0.33;1:24:8.95;1:25:-8.32;1:26:-4.22",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccccc5N(C)C4[C@@](O)(C(=O)OC)C1)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8beta-hydroxyfusicocca-1,10(14)-diene-16-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 8beta-hydroxyfusicocca-1,10(14)-diene-16-al",
            "MetaCyc: CPD-16837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.27,
        "deltagerr": 3.92,
        "formula": "C20H30O2",
        "id": "cpd33928",
        "inchikey": "RXBOBOBBUFBTEQ-HTZGKGDFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.456,
        "name": "8beta-hydroxyfusicocca-1,10(14)-diene-16-al",
        "notes": [
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            "EQ"
        ],
        "pka": "1:14:18.10;1:22:19.77",
        "pkb": "1:21:-7.12;1:22:-0.71",
        "smiles": "CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(C=O)/C3=C/[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-acetyl-3-decanoyl-4-isovaleroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-acetyl-3-decanoyl-4-isovaleroyl-3'-isovalerate",
            "MetaCyc: CPD-19057"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 85.88,
        "deltagerr": 2.56,
        "formula": "C34H58O15",
        "id": "cpd33929",
        "inchikey": "ASEZOCWGVPXCSF-WQQZHNEZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 706.823,
        "name": "sucrose-2-acetyl-3-decanoyl-4-isovaleroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:14.96;1:36:14.39;1:37:13.55;1:42:12.82",
        "pkb": "1:35:-2.98;1:36:-2.98;1:37:-3.46;1:38:-7.05;1:42:-3.70;1:44:-3.98;1:48:-4.60;1:49:-5.34",
        "smiles": "CCCCCCCCCC(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dialurate",
        "abstract_compound": null,
        "aliases": [
            "Name: dialurate; dialuric acid",
            "MetaCyc: CPD-15999"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -123.56,
        "deltagerr": 1.42,
        "formula": "C4H3N2O4",
        "id": "cpd33930",
        "inchikey": "OYSYBUXEAFXXMH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.087,
        "name": "dialurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:5.83;1:5:9.16;1:6:13.19;1:7:11.58",
        "pkb": "1:7:-4.51",
        "smiles": "O=c1[nH]c(=O)[c-](O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-decarboxy Tcm F1",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-decarboxy Tcm F1; 9-decarboxy-tetracenomycin F1",
            "MetaCyc: CPD-16688"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.14,
        "deltagerr": 5.28,
        "formula": "C19H14O5",
        "id": "cpd33931",
        "inchikey": "IZTAZGJFNCFHEM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.317,
        "name": "9-decarboxy Tcm F1",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:10.67;1:21:10.07;1:22:8.95;1:23:9.58;1:24:8.19",
        "pkb": "1:20:-5.50;1:21:-5.69;1:22:-5.84;1:23:-5.77;1:24:-5.83",
        "smiles": "Cc1cc(O)cc2cc3cc4cc(O)cc(O)c4c(O)c3c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "propyl benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: propyl benzoate",
            "MetaCyc: CPD-19959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 75.89,
        "deltagerr": 0.76,
        "formula": "C10H12O2",
        "id": "cpd33932",
        "inchikey": "UDEWPOVQBGFNGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.204,
        "name": "propyl benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.89",
        "smiles": "CCCOC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulfinosuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: sulfinosuccinate",
            "MetaCyc: CPD-17260"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H3O6S",
        "id": "cpd33933",
        "inchikey": "MJRPJEOIZLZATH-UHFFFAOYSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.124,
        "name": "sulfinosuccinate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:4.74;1:7:3.27;1:9:1.95",
        "pkb": "",
        "smiles": "O=C([O-])CC(C(=O)[O-])S(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxy 3,7,3',4'-tetramethylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxy 3,7,3',4'-tetramethylquercetin",
            "MetaCyc: CPD-14854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.66,
        "deltagerr": 3.17,
        "formula": "C19H18O8",
        "id": "cpd33934",
        "inchikey": "JKYUARFXWFHBMT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.346,
        "name": "2'-hydroxy 3,7,3',4'-tetramethylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.14;1:21:8.61",
        "pkb": "1:20:-6.45;1:21:-5.46;1:22:-9.90;1:23:-4.30;1:24:-4.75;1:25:-6.74;1:26:-5.13;1:27:-5.58",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-18:0-2-lysophosphatidylinositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-18:0-2-lysophosphatidylinositol; 1-octadecanoyl-sn-glycero-3-phosphoinositol; 1-stearoyl-sn-glycero-3-phosphoinositol; 1-stearoylglycerophosphoinositol",
            "MetaCyc: CPD-20405"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -498.67,
        "deltagerr": 2.27,
        "formula": "C27H52O12P",
        "id": "cpd33935",
        "inchikey": "MXAFDFDAIFZFET-CZDOQZASSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.674,
        "name": "1-18:0-2-lysophosphatidylinositol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:12.34;1:30:15.38;1:31:14.60;1:32:13.94;1:33:12.93;1:34:13.47;1:36:1.83",
        "pkb": "1:28:-3.40;1:29:-7.04;1:30:-3.65;1:31:-3.65;1:32:-3.65;1:33:-3.67;1:34:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hapalindole J",
        "abstract_compound": null,
        "aliases": [
            "Name: hapalindole J",
            "MetaCyc: CPD-20805"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd33936",
        "inchikey": "KKBSCOYPFFECKY-RMYQPGKMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "hapalindole J",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.96;1:19:18.16;1:23:16.78",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C60 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C60 dolichol diphosphate; dolichol-12 diphosphate",
            "MetaCyc: CPD-17855"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 807.22,
        "deltagerr": 6.7,
        "formula": "C60H100O7P2",
        "id": "cpd33937",
        "inchikey": "XNIMVUDIFPVMMK-WJMBIAOQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 994.385,
        "name": "C60 dolichol diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:1.78;1:62:7.42;1:64:3.22",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gabren",
        "abstract_compound": null,
        "aliases": [
            "Name: gabren; gabrene; halogabide; progabide",
            "MetaCyc: CPD-20320"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.2,
        "deltagerr": 4.21,
        "formula": "C17H16ClFN2O2",
        "id": "cpd33938",
        "inchikey": "IBALRBWGSVJPAP-HEHNFIMWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.777,
        "name": "gabren",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:15.77;1:22:8.50",
        "pkb": "1:21:4.99;1:22:-6.39;1:23:-1.56",
        "smiles": "NC(=O)CCC/N=C(\\c1ccc(Cl)cc1)c1cc(F)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E)-9,11-dihydroxy-27-(4-hydroxyphenyl)-2,4-dimethyl-3-oxoheptacos-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E)-9,11-dihydroxy-27-(4-hydroxyphenyl)-2,4-dimethyl-3-oxoheptacos-4-enoate; C35-phenolcarboxyphthiodiolenone",
            "MetaCyc: CPD-18670"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 414.23,
        "deltagerr": 2.33,
        "formula": "C35H57O6",
        "id": "cpd33939",
        "inchikey": "LELXAHHDNXXYGR-BHHMAVKCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.832,
        "name": "(4E)-9,11-dihydroxy-27-(4-hydroxyphenyl)-2,4-dimethyl-3-oxoheptacos-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:15.91;1:36:10.31;1:37:15.38;1:38:14.81;1:41:4.23",
        "pkb": "1:36:-5.44;1:37:-2.72;1:38:-2.72;1:39:-4.89",
        "smiles": "C/C(=C\\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1)C(=O)C(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gossypetin 7-O-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: gossypetin 7-O-glucopyranoside; gossypetin 7-O-glucoside; gossypitrin",
            "MetaCyc: CPD-16762"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -383.74,
        "deltagerr": 3.5,
        "formula": "C21H20O13",
        "id": "cpd33940",
        "inchikey": "ATRBFJXIWFCIMW-ZGNDCXKCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.373,
        "name": "gossypetin 7-O-glucopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:8.48;1:24:10.57;1:25:7.52;1:26:12.77;1:27:14.74;1:29:13.36;1:30:9.69;1:31:12.12",
        "pkb": "1:23:-6.74;1:24:-6.32;1:25:-6.37;1:26:-3.65;1:27:-5.44;1:29:-3.68;1:30:-4.05;1:31:-3.95",
        "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(2-methyladenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(2-methyladenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate",
            "MetaCyc: CPD-20852"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H96CoN21O20P2",
        "id": "cpd33941",
        "inchikey": "GNDYJBQEJDFKNL-ZMWWDFKYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1660.524,
        "name": "Coalpha-[alpha-(2-methyladenin-9-yl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:83:12.29;1:84:0.93;1:86:6.27;1:88:1.12;1:111:12.90",
        "pkb": "1:83:-3.87;1:106:4.90;1:107:-7.46;1:108:-1.05;1:111:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]6O)n6c[n+](c9nc(C)nc(N)c96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a [protein]-N6-[1,1-(5-adenosylyl-alpha-D-ribose-1,2-di-O-yl)ethyl]-L-lysine",
        "abstract_compound": null,
        "aliases": [
            "Name: a [protein]-N6-[1,1-(5-adenosylyl-alpha-D-ribose-1,2-di-O-yl)ethyl]-L-lysine",
            "MetaCyc: CPD-21533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H35N7O15P2R2",
        "id": "cpd33942",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a [protein]-N6-[1,1-(5-adenosylyl-alpha-D-ribose-1,2-di-O-yl)ethyl]-L-lysine",
        "notes": [
            "GC"
        ],
        "pka": "1:33:13.12;1:34:12.44;1:35:2.28;1:38:1.85",
        "pkb": "1:24:7.63;1:26:4.93;1:27:-7.46;1:28:-1.05;1:33:-3.69;1:34:-3.85",
        "smiles": "*[NH2+][C@@H](CCCC[NH2+]C1(C)O[C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O1)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-2' (C26)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-2' (C26); IPC-B' (C26); Ins-1-P-Cer(d18:0/2-OH-26:0); inositol phosphoceramide B' (C26); inositol-P-ceramide B' (18:0/26:0); inositol-P-ceramide B' (C26)",
            "MetaCyc: CPD-16378"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -458.16,
        "deltagerr": 3.8,
        "formula": "C50H99NO12P",
        "id": "cpd33943",
        "inchikey": "XYCNASUKVOVNSX-JZZCRTNLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 937.305,
        "name": "IPC-2' (C26)",
        "notes": [
            "GC",
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        ],
        "pka": "1:51:12.18;1:53:13.61;1:54:15.39;1:55:14.08;1:56:14.65;1:57:12.66;1:58:13.09;1:61:1.84",
        "pkb": "1:53:-3.60;1:54:-3.65;1:55:-3.65;1:56:-3.65;1:57:-3.67;1:58:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BChl 663",
        "abstract_compound": null,
        "aliases": [
            "Name: BChl 663; bacteriochlorophyll 663; bacteriochlorophyll a (delta-2,6-phytadienol); phyta-2,6-dienyl-bacteriochlorophyllide a",
            "MetaCyc: CPD-18892"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H71MgN4O6",
        "id": "cpd33944",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 908.494,
        "name": "BChl 663",
        "notes": [
            "GC"
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        "pka": "1:11:15.81;1:51:12.57",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "CC[C@H]1C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC[C@H](C)CCCC(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1D-myo-inositol (2,4,5) trisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1D-myo-inositol (2,4,5) trisphosphate; D-myo-inositol (2,4,5) trisphosphate; I(2,4,5)P3; Ins(2,4,5)P3",
            "MetaCyc: CPD-18902"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -752.84,
        "deltagerr": 1.89,
        "formula": "C6H9O15P3",
        "id": "cpd33945",
        "inchikey": "MMWCIQZXVOZEGG-LKPKBOIGSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.049,
        "name": "1D-myo-inositol (2,4,5) trisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.78;1:9:13.39;1:10:1.53;1:11:6.58;1:13:1.04;1:15:6.09;1:16:0.54;1:17:5.59",
        "pkb": "1:8:-3.67;1:9:-3.69",
        "smiles": "O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R,4S,5R)-2-(5-hydroxy-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,4S,5R)-2-(5-hydroxy-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol",
            "MetaCyc: CPD-20841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -113.56,
        "deltagerr": 2.12,
        "formula": "C12H14N2O5",
        "id": "cpd33946",
        "inchikey": "CDBWLKDEQRGYQI-KKOKHZNYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.253,
        "name": "(2S,3R,4S,5R)-2-(5-hydroxy-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.78;1:16:9.13;1:17:13.89;1:18:12.46",
        "pkb": "1:13:5.86;1:15:-2.98;1:16:-5.55;1:17:-3.67;1:18:-3.85;1:19:-4.68",
        "smiles": "OC[C@H]1O[C@H](n2cnc3cc(O)ccc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pelargonidin 3-O-[2\"-O-xylosyl) 6\"-O-(p-coumaroyl) glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pelargonidin 3-O-[2\"-O-xylosyl) 6\"-O-(p-coumaroyl) glucoside; pelargonidin 3-O-beta-D-(p-coumaroyl)-sambubioside",
            "MetaCyc: CPD-18099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.66,
        "deltagerr": 4.27,
        "formula": "C35H34O16",
        "id": "cpd33947",
        "inchikey": "YGZYUUFOXHFXGY-YONICNLVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 709.636,
        "name": "pelargonidin 3-O-[2\"-O-xylosyl) 6\"-O-(p-coumaroyl) glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:9.44;1:37:8.41;1:38:7.53;1:39:6.40;1:42:13.75;1:43:14.34;1:44:12.82;1:45:12.15",
        "pkb": "1:36:-5.95;1:37:-5.58;1:38:-5.87;1:39:-5.97;1:42:-3.67;1:43:-3.65;1:44:-3.69;1:45:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(S,S)-3-epoxysuccinamoyl-(S)-2,3-diaminopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(S,S)-3-epoxysuccinamoyl-(S)-2,3-diaminopropanoate",
            "MetaCyc: CPD-18318"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -76.23,
        "deltagerr": 1.22,
        "formula": "C7H11N3O5",
        "id": "cpd33948",
        "inchikey": "LQRXQGMIBGPNBY-WXJVFSNFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 217.181,
        "name": "N-(S,S)-3-epoxysuccinamoyl-(S)-2,3-diaminopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:18.14;1:9:13.36;1:10:15.41;1:13:1.71",
        "pkb": "1:8:8.50;1:15:-4.34",
        "smiles": "NC(=O)C1OC1C(=O)NC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C75 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C75 dolichol; dolichol-15",
            "MetaCyc: CPD-17841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1540.46,
        "deltagerr": 8.38,
        "formula": "C75H124O",
        "id": "cpd33949",
        "inchikey": "XVWQZJPYRRHMSE-QETGZKJGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.804,
        "name": "C75 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:76:17.11",
        "pkb": "1:76:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-aminophenyl)ethanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-aminophenyl)ethanone; 4'-aminoacetophenone; 4-acetylaniline; 4-aminoacetophenone; ethanone, 1-(4-aminophenyl)-; p-acetylaniline; p-aminoacetophenone; p-aminoacetylbenzene",
            "MetaCyc: CPD-16769"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 91.39,
        "deltagerr": 0.74,
        "formula": "C8H9NO",
        "id": "cpd33950",
        "inchikey": "GPRYKVSEZCQIHD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 135.165,
        "name": "1-(4-aminophenyl)ethanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:16.60",
        "pkb": "1:9:3.01;1:10:-9.25",
        "smiles": "CC(=O)c1ccc(N)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate; N-acetyl-beta-D-muramate; N-acetyl-beta-D-muramic acid",
            "MetaCyc: CPD-19950"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.95,
        "deltagerr": 0.65,
        "formula": "C11H18NO8",
        "id": "cpd33951",
        "inchikey": "MNLRQHMNZILYPY-YVNCZSHWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.265,
        "name": "(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:12.90;1:13:14.72;1:15:13.52;1:16:3.58;1:18:11.61",
        "pkb": "1:13:-2.98;1:14:-1.57;1:15:-3.64;1:18:-4.23;1:19:-4.41",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-sulfanyl-N6-dimethylallyladenosine37 in tRNA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-sulfanyl-N6-dimethylallyladenosine37 in tRNA; 2-thio-N6-dimethylallyladenosine37 in tRNA; a tRNA containing 2-thio-N6-dimethylallyladenosine37; tRNA-(2-thio-N6-dimethylallyladenosine37)",
            "MetaCyc: CPD-15360"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H19N5O10P2R2S",
        "id": "cpd33952",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-sulfanyl-N6-dimethylallyladenosine37 in tRNA",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.73;1:21:12.59;1:23:3.00;1:27:2.40;1:33:9.64",
        "pkb": "1:16:-7.70;1:17:0.93;1:18:-2.07;1:21:-3.87",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NCC=C(C)C)nc(S)nc32)[C@H](O)[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile; butanenitrile, 2-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-2-methyl-",
            "MetaCyc: CPD-15065"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -310.19,
        "deltagerr": 5.61,
        "formula": "C16H27NO10",
        "id": "cpd33953",
        "inchikey": "MTXHSRQBZHUBTP-JGPBSLDXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.39,
        "name": "2-((6-O-(beta-D-apiofuranosyl)beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.31;1:19:13.51;1:20:14.62;1:21:12.32;1:22:11.70;1:23:12.98",
        "pkb": "1:18:-3.14;1:19:-3.65;1:20:-3.68;1:21:-3.95;1:22:-4.04;1:23:-4.03;1:24:-4.05;1:25:-4.92",
        "smiles": "CCC(C)(C#N)OC1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-dehydro-tetracenomycin C",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-dehydro-tetracenomycin C",
            "MetaCyc: CPD-19400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -183.06,
        "deltagerr": 4.72,
        "formula": "C23H18O11",
        "id": "cpd33954",
        "inchikey": "VZEZVFWCUKQYDT-DHIUTWEWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 470.389,
        "name": "4-dehydro-tetracenomycin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:7.71;1:30:10.88;1:31:9.54",
        "pkb": "1:25:-5.77;1:26:-8.17;1:28:-8.93;1:29:-7.00;1:30:-5.07;1:31:-5.09;1:32:-4.62;1:33:-5.22",
        "smiles": "COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)C(=O)[C@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxidized coenzyme F420-6",
        "abstract_compound": null,
        "aliases": [
            "Name: oxidized coenzyme F420-6; oxidized factor F420-6",
            "MetaCyc: CPD-19652"
        ],
        "charge": -9,
        "comprised_of": null,
        "deltag": -1067.34,
        "deltagerr": 5.2,
        "formula": "C49H55N9O30P",
        "id": "cpd33955",
        "inchikey": "SMKQXTRAEIJIIU-RUNQWZMZSA-E",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1280.989,
        "name": "oxidized coenzyme F420-6",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:67:3.84;1:73:3.34;1:75:4.56;1:77:4.14;1:79:3.06;1:81:2.69;1:83:3.59;1:86:1.74",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2'-dihydroxycanthaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2'-dihydroxycanthaxanthin",
            "MetaCyc: CPD-17661"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 578.5,
        "deltagerr": 5.13,
        "formula": "C40H52O4",
        "id": "cpd33956",
        "inchikey": "UWWXORBDIRGAHF-VKJKSYSSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.848,
        "name": "2,2'-dihydroxycanthaxanthin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:19.66;1:43:14.15;1:44:14.75",
        "pkb": "1:41:-4.72;1:42:-5.32;1:43:-3.04;1:44:-3.04",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C[C@H](O)C2(C)C)C(C)(C)[C@@H](O)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adjacent 2'-deoxycytidine-thymidine in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: adjacent 2'-deoxycytidine-thymidine in DNA",
            "MetaCyc: CPD-20736"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H23N5O17P3R2",
        "id": "cpd33957",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "adjacent 2'-deoxycytidine-thymidine in DNA",
        "notes": [
            "GC"
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        "pka": "1:20:19.22;1:22:9.96;1:28:2.45;1:32:2.97;1:34:1.71",
        "pkb": "1:21:3.92;1:38:-4.89;1:39:-4.18",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)([O-])O*",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoate 1-phenylethylidene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoate 1-phenylethylidene",
            "MetaCyc: CPD-17674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.83,
        "deltagerr": 3.7,
        "formula": "C15H14N2O2",
        "id": "cpd33958",
        "inchikey": "UJUZNAWMLQZDEK-LFIBNONCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.288,
        "name": "4-hydroxybenzoate 1-phenylethylidene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:13.05;1:18:8.33",
        "pkb": "1:16:1.38;1:18:-6.45",
        "smiles": "C/C(=N\\NC(=O)c1ccc(O)cc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol",
            "MetaCyc: CPD-19932"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 49.68,
        "deltagerr": 2.14,
        "formula": "C12H20NO",
        "id": "cpd33959",
        "inchikey": "IWHNBGKZOVCSTH-QHHLHPODSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.296,
        "name": "(2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol",
        "notes": [
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        ],
        "pka": "1:14:17.72",
        "pkb": "1:13:9.65;1:14:-1.61",
        "smiles": "C/C=C/C=C/C=C/[C@@H](O)C/C=C/C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]propanoate",
            "MetaCyc: CPD-17548"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 42.6,
        "deltagerr": 1.81,
        "formula": "C9H15NO3",
        "id": "cpd33960",
        "inchikey": "IDAZNKKJQCQDMT-FXQIFTODSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.222,
        "name": "(2S)-2-amino-3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:17.32;1:12:2.42",
        "pkb": "1:10:9.51;1:11:-1.78",
        "smiles": "[NH3+][C@@H](C[C@H]1C=C[C@H](O)CC1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(4-hydroxyphenyl)-2-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(4-hydroxyphenyl)-2-oxobutanoate; 4-(4-hydroxyphenyl)-2-oxobutanoic acid",
            "MetaCyc: CPD-17728"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.11,
        "deltagerr": 0.72,
        "formula": "C10H9O4",
        "id": "cpd33961",
        "inchikey": "OZEGCCCPLQVTEE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.179,
        "name": "4-(4-hydroxyphenyl)-2-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.51;1:14:3.07",
        "pkb": "1:11:-5.96;1:12:-9.66",
        "smiles": "O=C([O-])C(=O)CCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nalpha-(3-hydroxy-3-methylhexanoyl)-L-glutamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Nalpha-(3-hydroxy-3-methylhexanoyl)-L-glutamine",
            "MetaCyc: CPD-21075"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -184.46,
        "deltagerr": 1.17,
        "formula": "C12H21N2O5",
        "id": "cpd33962",
        "inchikey": "VICYTSBIRVLSRJ-KBPLZSHQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.308,
        "name": "Nalpha-(3-hydroxy-3-methylhexanoyl)-L-glutamine",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.09;1:14:14.10;1:18:4.00;1:19:15.06",
        "pkb": "1:15:-1.32;1:16:-1.97;1:19:-2.87",
        "smiles": "CCCC(C)(O)CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-D-glucosamine 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-D-glucosamine 6-phosphate",
            "MetaCyc: CPD-16167"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -277.82,
        "deltagerr": 0.52,
        "formula": "C8H14NO9P",
        "id": "cpd33963",
        "inchikey": "BRGMHAYQAZFZDJ-FMDGEEDCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.174,
        "name": "N-acetyl-beta-D-glucosamine 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.83;1:11:13.50;1:12:14.48;1:13:11.62;1:15:1.22;1:16:6.25",
        "pkb": "1:10:-1.57;1:11:-3.64;1:12:-3.52;1:13:-4.23;1:18:-4.53",
        "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "b-PEN-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: b-PEN-1:5",
            "MetaCyc: B-PEN-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33964",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "b-PEN-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-amino-8-hydroxyoctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-amino-8-hydroxyoctanoate; L-2-amino-8-hydroxyoctanoic acid",
            "MetaCyc: CPD-17974"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.31,
        "deltagerr": 0.51,
        "formula": "C8H17NO3",
        "id": "cpd33965",
        "inchikey": "BXWIRZWJUWLKSW-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.227,
        "name": "L-2-amino-8-hydroxyoctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.84;1:12:2.61",
        "pkb": "1:9:9.53;1:10:-1.99",
        "smiles": "[NH3+][C@@H](CCCCCCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7S,8E,10Z,13E,15Z,17S,19Z)7-hydroperoxy-17-hydroxydocosa-4,8,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7S,8E,10Z,13E,15Z,17S,19Z)7-hydroperoxy-17-hydroxydocosa-4,8,10,13,15,19-hexaenoate; 7S-hydroperoxy,17S-hydroxy-docosahexaenoate",
            "MetaCyc: CPD66-76"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.11,
        "deltagerr": 3.12,
        "formula": "C22H31O5",
        "id": "cpd33966",
        "inchikey": "CEMNNVWBEJGCOI-XGTWDWJNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "(4Z,7S,8E,10Z,13E,15Z,17S,19Z)7-hydroperoxy-17-hydroxydocosa-4,8,10,13,15,19-hexaenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:17.72;1:24:4.44;1:26:11.71",
        "pkb": "1:23:-1.61;1:26:-4.24;1:27:-5.10",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "macarbomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: macarbomycin",
            "MetaCyc: CPD0-2604"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd33967",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "macarbomycin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13beta-epoxy-16beta-hydroxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13beta-epoxy-16beta-hydroxy-beta-amyrin",
            "MetaCyc: CPD-16622"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O3",
        "id": "cpd33968",
        "inchikey": "DZSJPWPITPKYOF-MCVNXRIQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.723,
        "name": "12,13beta-epoxy-16beta-hydroxy-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.49;1:32:14.67",
        "pkb": "1:31:-0.83;1:32:-2.94;1:33:-4.23",
        "smiles": "CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-hydroxybenzyl)-malate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-hydroxybenzyl)-malate; 2-(4-hydroxybenzyl)-malic acid",
            "MetaCyc: CPD-17726"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -115.81,
        "deltagerr": 0.72,
        "formula": "C11H10O6",
        "id": "cpd33969",
        "inchikey": "XLGKDRSWPCQYAB-NSHDSACASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.196,
        "name": "2-(4-hydroxybenzyl)-malate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.50;1:14:5.25;1:16:3.35;1:17:13.85",
        "pkb": "1:12:-5.96;1:17:-4.10",
        "smiles": "O=C([O-])C[C@@](O)(Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassinolide 22-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: brassinolide 22-O-sulfate",
            "MetaCyc: CPD-19794"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -308.6,
        "deltagerr": 7.22,
        "formula": "C28H47O9S",
        "id": "cpd33970",
        "inchikey": "MDJSEODEPHDJBE-XZDDVQLQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 559.734,
        "name": "brassinolide 22-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:29:14.18;1:30:15.34;1:31:13.60;1:33:-1.15",
        "pkb": "1:29:-3.16;1:30:-3.15;1:31:-3.29;1:32:-7.08",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-stephacidin A",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-stephacidin A; stephacidin A",
            "MetaCyc: CPD-17359"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H29N3O3",
        "id": "cpd33971",
        "inchikey": "YCWBTRJVYADFLQ-ATANMQQVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 431.533,
        "name": "(+)-stephacidin A",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.40;1:28:10.77",
        "pkb": "1:30:-4.74;1:31:-3.20;1:32:-5.38",
        "smiles": "CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2C[C@]35CCCN3C(=O)[C@@]2(C4)NC5=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(2-chlorocarboxymethyl)-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(2-chlorocarboxymethyl)-glutathione",
            "MetaCyc: CPD-21212"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -299.66,
        "deltagerr": 1.75,
        "formula": "C12H16ClN3O8S",
        "id": "cpd33972",
        "inchikey": "QSJWCVDVLJSMFK-NCYRLESRSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 397.787,
        "name": "S-(2-chlorocarboxymethyl)-glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.30;1:16:12.09;1:19:3.98;1:22:1.78;1:24:3.25",
        "pkb": "1:14:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(Cl)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FR-008-V",
        "abstract_compound": null,
        "aliases": [
            "Name: FR-008-V; candicidin V",
            "MetaCyc: CPD-17190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -403.87,
        "deltagerr": 5.52,
        "formula": "C59H86N2O18",
        "id": "cpd33973",
        "inchikey": "NIQQIRWZEBRLKO-HQJWTZORSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1111.331,
        "name": "FR-008-V",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:69:14.86;1:71:13.68;1:72:12.75;1:73:3.68;1:75:11.83",
        "pkb": "1:60:2.88;1:61:9.11;1:69:-3.04;1:71:-3.44;1:72:-3.78;1:75:-4.16",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxyl-CoA",
            "MetaCyc: CPD-21412"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -816.91,
        "deltagerr": 5.26,
        "formula": "C32H44N7O19P3S",
        "id": "cpd33974",
        "inchikey": "AHXWXHCFFOBYFE-ADSWQPCDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 955.716,
        "name": "(5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:43:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "eupatolitin 3-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: eupatolitin 3-O-glucoside; eupatolitin 3-glucoside",
            "MetaCyc: CPD-14911"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -354.44,
        "deltagerr": 3.62,
        "formula": "C23H24O13",
        "id": "cpd33975",
        "inchikey": "QJJFDGNJOXCQPD-XCSGUALTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.435,
        "name": "eupatolitin 3-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:15.03;1:25:8.62;1:26:11.84;1:27:13.23;1:28:7.67;1:30:14.42;1:31:12.42",
        "pkb": "1:24:-2.98;1:25:-6.74;1:26:-6.32;1:27:-3.65;1:28:-5.59;1:30:-3.68;1:31:-3.95;1:35:-4.40",
        "smiles": "COc1cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol; 2-amino-4-methyl-5-hydroxyethylthiazole; 2-aminohydroxyethylthiazole; 5-thiazoleethanol",
            "MetaCyc: CPD-15755"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -2.11,
        "deltagerr": 2.78,
        "formula": "C6H11N2OS",
        "id": "cpd33976",
        "inchikey": "XGHVUVFECVBQLK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.226,
        "name": "2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:11.17;1:9:16.00",
        "pkb": "1:7:10.45;1:8:-1.32;1:9:-2.41",
        "smiles": "Cc1[nH]c(=[NH2+])sc1CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methylfusarubin alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methylfusarubin alcohol",
            "MetaCyc: CPD-18186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.71,
        "deltagerr": 3.26,
        "formula": "C16H16O7",
        "id": "cpd33977",
        "inchikey": "PODQBZJWKPDHDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.298,
        "name": "8-O-methylfusarubin alcohol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.84;1:17:15.00;1:21:9.30",
        "pkb": "1:17:-2.84;1:18:-7.23;1:19:-8.10;1:21:-4.71;1:22:-4.60;1:23:-5.22",
        "smiles": "COc1cc(OC)c2c(c1O)C(=O)C(CC(C)=O)=C(CO)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyethiin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyethiin",
            "MetaCyc: CPD-17423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C5H11NO4S",
        "id": "cpd33978",
        "inchikey": "UVUXOAGEDRREKG-DPVSGNNYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.206,
        "name": "2-hydroxyethiin",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.18;1:8:1.62",
        "pkb": "1:6:8.45;1:7:-2.72;1:10:-8.56",
        "smiles": "[NH3+][C@@H](CS(=O)CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-4-hexulose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-4-hexulose",
            "MetaCyc: CPD-15642"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -480.98,
        "deltagerr": 1.52,
        "formula": "C17H23N3O16P2",
        "id": "cpd33979",
        "inchikey": "XBILTLYIKDPORV-BFGNOKPYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.327,
        "name": "UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-4-hexulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:11.91;1:19:9.70;1:24:14.09;1:25:12.45;1:26:12.95;1:29:3.18;1:31:1.74",
        "pkb": "1:21:-1.75;1:24:-3.66;1:25:-3.86;1:26:-3.79",
        "smiles": "CC(=O)N[C@@H]1[C@H](O)C(=O)[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-6-(3,4-dihydroxystyryl)-3,4-dihydroxy-2H-pyran-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-6-(3,4-dihydroxystyryl)-3,4-dihydroxy-2H-pyran-2-one; 3-hydroxyhispidin; fungal luciferin",
            "MetaCyc: CPD-20572"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -139.51,
        "deltagerr": 2.42,
        "formula": "C13H9O6",
        "id": "cpd33980",
        "inchikey": "KBZZJHPTCGVLDQ-HNQUOIGGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.21,
        "name": "(E)-6-(3,4-dihydroxystyryl)-3,4-dihydroxy-2H-pyran-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.75;1:15:9.25;1:16:6.72;1:17:11.84",
        "pkb": "1:14:-6.28;1:15:-6.30;1:16:-6.41;1:17:-3.50;1:18:-7.60",
        "smiles": "O=c1oc(/C=C/c2ccc(O)c(O)c2)cc([O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate",
            "MetaCyc: CPD-19103"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -77.88,
        "deltagerr": 2.08,
        "formula": "C14H10N2O4",
        "id": "cpd33981",
        "inchikey": "CUYPWOPOBAHCCE-PELKAZGASA-L",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 270.244,
        "name": "(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate",
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        "smiles": "O=C([O-])c1cccc2c1N=C1CC=C[C@@H](C(=O)[O-])[C@@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,4S)-3-(1-hydroxy-5-methylhexyl)-4-(hydroxymethyl)oxolan-2-one",
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        "aliases": [
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        "mass": 230.303,
        "name": "(3S,4S)-3-(1-hydroxy-5-methylhexyl)-4-(hydroxymethyl)oxolan-2-one",
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        "smiles": "CC(C)CCC[C@@H](O)[C@H]1C(=O)OC[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4R)-3-[(1S)-1-hydroxy-4-methylhexyl]-4-(hydroxymethyl)oxolan-2-one",
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        "aliases": [
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            "MetaCyc: CPD-19908"
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        "deltag": -131.8,
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        "name": "(3R,4R)-3-[(1S)-1-hydroxy-4-methylhexyl]-4-(hydroxymethyl)oxolan-2-one",
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        "smiles": "CCC(C)CC[C@H](O)[C@@H]1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
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        "abbreviation": "GlcA-Rha3S",
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            "Name: GlcA-Rha3S; ulvanobiouronate 3-sulfate A; ulvanobiouronic acid 3-sulfate A",
            "MetaCyc: CPD-17745"
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        "comprised_of": null,
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        "mass": 418.326,
        "name": "GlcA-Rha3S",
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        "source": "Primary Database"
    },
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        "abbreviation": "C55 dolichol phosphate",
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        "aliases": [
            "Name: C55 dolichol phosphate; dolichol-11 phosphate",
            "MetaCyc: CPD-17827"
        ],
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        "mass": 847.295,
        "name": "C55 dolichol phosphate",
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            "EQU"
        ],
        "pka": "1:56:1.80;1:57:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-naphthyl butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-naphthyl butyrate",
            "MetaCyc: CPD0-2591"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "alpha-naphthyl butyrate",
        "notes": null,
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        "smiles": "",
        "source": "Primary Database"
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        "abbreviation": "reduced coenzyme F420-3",
        "abstract_compound": null,
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            "Name: reduced coenzyme F420-3; reduced factor F420-3",
            "MetaCyc: CPD-19649"
        ],
        "charge": -5,
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        "mass": 899.691,
        "name": "reduced coenzyme F420-3",
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        "abbreviation": "(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione",
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        "aliases": [
            "Name: (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione; 15-oxo spinosyn macrolactone",
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        "mass": 420.545,
        "name": "(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione",
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        "source": "Primary Database"
    },
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        "abbreviation": "decarboxy-demycosaminyl-nystatin",
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            "MetaCyc: CPD-17499"
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        "mass": 750.965,
        "name": "decarboxy-demycosaminyl-nystatin",
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        "source": "Primary Database"
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        "abbreviation": "notoamide C",
        "abstract_compound": null,
        "aliases": [
            "Name: notoamide C",
            "MetaCyc: CPD-17362"
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        "linked_compound": null,
        "mass": 449.549,
        "name": "notoamide C",
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        "pka": "1:17:18.83;1:27:10.91;1:28:12.59",
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        "source": "Primary Database"
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    {
        "abbreviation": "beta-D-glucopyranose 1,6-bisphosphate",
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            "MetaCyc: CPD-16577"
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        "charge": -4,
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        "mass": 336.085,
        "name": "beta-D-glucopyranose 1,6-bisphosphate",
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        "pka": "1:7:13.22;1:8:14.74;1:9:12.22;1:10:1.49;1:12:6.54;1:14:0.89;1:15:5.93",
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        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
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    {
        "abbreviation": "pyrethrin II",
        "abstract_compound": null,
        "aliases": [
            "Name: pyrethrin II",
            "MetaCyc: CPD-14456"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -68.81,
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        "mass": 372.46,
        "name": "pyrethrin II",
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        "smiles": "C=C/C=C\\CC1=C(C)[C@@H](OC(=O)C2[C@@H](/C=C(/C)C(=O)OC)C2(C)C)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dF-dCTP",
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        "aliases": [
            "Name: dF-dCTP; gemcitabine-5'-triphosphate",
            "MetaCyc: CPD0-2635"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 10000000.0,
        "name": "dF-dCTP",
        "notes": null,
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-N-methylnorlaudanosoline",
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        "aliases": [
            "Name: (R)-N-methylnorlaudanosoline; (R)-N-methylntetrahydropapaveroline",
            "MetaCyc: CPD-21518"
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        "charge": 1,
        "comprised_of": null,
        "deltag": -61.79,
        "deltagerr": 2.32,
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        "linked_compound": null,
        "mass": 302.349,
        "name": "(R)-N-methylnorlaudanosoline",
        "notes": [
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        "pka": "1:19:13.16;1:20:9.74;1:21:9.15;1:22:12.56",
        "pkb": "1:18:7.81;1:19:-6.26;1:20:-6.29;1:21:-6.29;1:22:-6.27",
        "smiles": "C[NH+]1CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1",
        "source": "Primary Database"
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    {
        "abbreviation": "21-phosphorifampicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 21-phosphorifampicin; 21-phosphorifampin; phospho-RIF",
            "MetaCyc: CPD-20026"
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        "charge": -1,
        "comprised_of": null,
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        "mass": 900.915,
        "name": "21-phosphorifampicin",
        "notes": [
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        "source": "Primary Database"
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    {
        "abbreviation": "(2R)-3-{[1-(5,6-dihydropyridin-2-yl)-2-hydroxy-2-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}ethyl]sulfanyl}-2-acetamidopropanoate",
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        "aliases": [
            "Name: (2R)-3-{[1-(5,6-dihydropyridin-2-yl)-2-hydroxy-2-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}ethyl]sulfanyl}-2-acetamidopropanoate",
            "MetaCyc: CPD-19925"
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        "charge": -1,
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        "mass": 367.439,
        "name": "(2R)-3-{[1-(5,6-dihydropyridin-2-yl)-2-hydroxy-2-{3-[(1E)-prop-1-en-1-yl]oxiran-2-yl}ethyl]sulfanyl}-2-acetamidopropanoate",
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        "pka": "1:5:18.49;1:19:13.89;1:21:13.24;1:23:3.67",
        "pkb": "1:18:6.63;1:20:-1.94;1:21:-3.49;1:24:-4.29",
        "smiles": "C/C=C/C1OC1C(O)C(SC[C@H](NC(C)=O)C(=O)[O-])C1=NCCC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylpentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylpentanoate; 3-methylpentanoic acid; 3-methylvalerate; 3-methylvaleric acid",
            "MetaCyc: CPD-20278"
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        "charge": -1,
        "comprised_of": null,
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        "mass": 115.152,
        "name": "3-methylpentanoate",
        "notes": [
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        "pka": "1:8:5.09",
        "pkb": "",
        "smiles": "CCC(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "teleocidin B-2",
        "abstract_compound": null,
        "aliases": [
            "Name: teleocidin B-2",
            "MetaCyc: CPD-18337"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H41N3O2",
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        "mass": 451.651,
        "name": "teleocidin B-2",
        "notes": [
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        "pka": "1:29:17.21;1:30:13.23;1:32:15.06",
        "pkb": "1:31:-0.64;1:32:-2.76;1:33:-3.40",
        "smiles": "C=C[C@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-octadec-11-en-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-octadec-11-en-1-ol; cis-11-octadecenol; cis-vaccenyl alcohol",
            "MetaCyc: CPD-20985"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 353.33,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.482,
        "name": "(11Z)-octadec-11-en-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.84",
        "pkb": "1:19:-1.99",
        "smiles": "CCCCCC/C=C\\CCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4Z)-2-aminohex-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4Z)-2-aminohex-4-enoate; L-2-amino-trans-4-hexenoate",
            "MetaCyc: CPD-19574"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.42,
        "deltagerr": 0.43,
        "formula": "C6H11NO2",
        "id": "cpd34000",
        "inchikey": "OPOBBDXDRHKTJF-HRJJCQLASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.158,
        "name": "(2S,4Z)-2-aminohex-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.69",
        "pkb": "1:7:9.48",
        "smiles": "C/C=C/C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-deacetyl-3-(1-hydroxyethyl)-bacteriochlorophyllide g",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-deacetyl-3-(1-hydroxyethyl)-bacteriochlorophyllide g",
            "MetaCyc: CPD-18887"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H34MgN4O6",
        "id": "cpd34001",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.982,
        "name": "3-deacetyl-3-(1-hydroxyethyl)-bacteriochlorophyllide g",
        "notes": [
            "GC"
        ],
        "pka": "1:31:12.57;1:40:14.84;1:42:3.87",
        "pkb": "1:40:-2.87;1:43:-8.19;1:44:-7.13",
        "smiles": "C/C=C1/C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)[O-])C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-allofuranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-allofuranose",
            "MetaCyc: CPD-16934"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.09,
        "deltagerr": 0.35,
        "formula": "C6H12O6",
        "id": "cpd34002",
        "inchikey": "AVVWPBAENSWJCB-AIECOIEWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-D-allofuranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.57;1:8:12.77;1:9:13.47;1:10:14.37;1:11:11.30",
        "pkb": "1:7:-2.97;1:8:-3.52;1:9:-3.69;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dechloro-dehydrogriseofulvin",
        "abstract_compound": null,
        "aliases": [
            "Name: dechloro-dehydrogriseofulvin",
            "MetaCyc: CPD-17800"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -111.92,
        "deltagerr": 3.92,
        "formula": "C17H16O6",
        "id": "cpd34003",
        "inchikey": "CHQXBZFVCIIBRO-KRWDZBQOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.31,
        "name": "dechloro-dehydrogriseofulvin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:18:-9.85;1:19:-8.77;1:20:-4.76;1:21:-5.61;1:22:-4.31;1:23:-5.14",
        "smiles": "COC1=CC(=O)C=C(C)[C@]12Oc1cc(OC)cc(OC)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4beta-acetoxyprobotryane",
        "abstract_compound": null,
        "aliases": [
            "Name: 4beta-acetoxyprobotryane",
            "MetaCyc: CPD-20912"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H28O3",
        "id": "cpd34004",
        "inchikey": "XGHOTUXLATYPBX-ZNSICBADSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 280.406,
        "name": "4beta-acetoxyprobotryane",
        "notes": [
            "GC"
        ],
        "pka": "1:19:13.93",
        "pkb": "1:18:-7.00;1:19:-3.27",
        "smiles": "CC(=O)O[C@H]1C[C@@H](C)[C@@H]2CC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hapalindole G",
        "abstract_compound": null,
        "aliases": [
            "Name: hapalindole G",
            "MetaCyc: CPD-20792"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24ClN2",
        "id": "cpd34005",
        "inchikey": "UTSDPNHKWNNPDD-DBKAPMEGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.879,
        "name": "hapalindole G",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.84;1:19:18.40;1:24:16.83",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "EDDS",
        "abstract_compound": null,
        "aliases": [
            "Name: EDDS; N,N'-ethylenediaspartate; N,N'-ethylenediaspartic acid; ethylenediamine-N,N'-disuccinate; ethylenediamine-N,N'-disuccinic acid",
            "MetaCyc: CPD-21083"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -303.86,
        "deltagerr": 1.91,
        "formula": "C10H14N2O8",
        "id": "cpd34006",
        "inchikey": "VKZRWSNIWNFCIQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.229,
        "name": "EDDS",
        "notes": [
            "GC"
        ],
        "pka": "1:14:4.66;1:16:5.27;1:17:0.90;1:19:1.58",
        "pkb": "1:11:10.53;1:12:7.68",
        "smiles": "O=C([O-])CC([NH2+]CC[NH2+]C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(6-methyl)heptanoyl-6-isobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(6-methyl)heptanoyl-6-isobutyrate",
            "MetaCyc: CPD-20299"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -512.01,
        "deltagerr": 3.38,
        "formula": "C34H58O15",
        "id": "cpd34007",
        "inchikey": "PTNXUEMRTYROFJ-XMXOBRKPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 706.823,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(6-methyl)heptanoyl-6-isobutyrate",
        "notes": [
            "GC"
        ],
        "pka": "1:35:14.79;1:36:13.39;1:38:13.99;1:39:12.09",
        "pkb": "1:35:-2.98;1:36:-3.46;1:37:-7.06;1:38:-3.69;1:39:-4.04;1:44:-3.98;1:48:-4.60;1:49:-5.34",
        "smiles": "CCC(C)C(=O)O[C@H]1[C@H](OC(=O)CCCCC(C)C)[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1COC(=O)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "firefly dehydroluciferin",
        "abstract_compound": null,
        "aliases": [
            "Name: firefly dehydroluciferin",
            "MetaCyc: CPD-20212"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.43,
        "deltagerr": 2.62,
        "formula": "C11H5N2O3S2",
        "id": "cpd34008",
        "inchikey": "CYCGRDQQIOGCKX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.292,
        "name": "firefly dehydroluciferin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.21;1:15:3.17",
        "pkb": "1:12:0.78;1:13:-3.02;1:14:-5.53",
        "smiles": "O=C([O-])c1csc(-c2nc3ccc(O)cc3s2)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3-(2-methyl)butyryl-4-isovaleroyl-3'-laurate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3-(2-methyl)butyryl-4-isovaleroyl-3'-laurate",
            "MetaCyc: CPD-19122"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.99,
        "deltagerr": 2.27,
        "formula": "C34H60O14",
        "id": "cpd34009",
        "inchikey": "GLHMEFATBWIJIR-YUOBEJEYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 692.84,
        "name": "sucrose-3-(2-methyl)butyryl-4-isovaleroyl-3'-laurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:35:14.96;1:36:14.39;1:37:13.57;1:40:12.91;1:41:12.21",
        "pkb": "1:35:-2.98;1:36:-2.98;1:37:-3.46;1:40:-3.70;1:41:-3.97;1:43:-3.98;1:47:-4.60;1:48:-5.35",
        "smiles": "CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)CC)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-myristoyl-2-palmitoleoyl phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-myristoyl-2-palmitoleoyl phosphatidate; 1-myristoyl-2-palmitoleoyl-sn-glycerol 3-phosphate",
            "MetaCyc: CPD-18380"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 270.28,
        "deltagerr": 2.6,
        "formula": "C33H61O8P",
        "id": "cpd34010",
        "inchikey": "ALDWDBNWDITVID-XSWVMQTGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 616.814,
        "name": "1-myristoyl-2-palmitoleoyl phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:1.32;1:38:6.34",
        "pkb": "1:34:-6.74;1:35:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pentadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: pentadecanoyl-CoA",
            "MetaCyc: CPD-14724"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -167.18,
        "deltagerr": 2.41,
        "formula": "C36H60N7O17P3S",
        "id": "cpd34011",
        "inchikey": "VLBCUOVMSMAIJC-VTINEICCSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 987.888,
        "name": "pentadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:40:4.89;1:41:-7.46;1:42:-1.06;1:46:-3.87",
        "smiles": "CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2S)-3-phenoxycyclohexa-3,5-diene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S)-3-phenoxycyclohexa-3,5-diene-1,2-diol",
            "MetaCyc: CPD-18740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 46.27,
        "deltagerr": 1.8,
        "formula": "C12H12O3",
        "id": "cpd34012",
        "inchikey": "NNRRBGDYLHIAGC-JQWIXIFHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.225,
        "name": "(1S,2S)-3-phenoxycyclohexa-3,5-diene-1,2-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.58;1:14:12.79",
        "pkb": "1:13:-3.38;1:14:-3.74;1:15:-5.31",
        "smiles": "O[C@H]1C=CC=C(Oc2ccccc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-gamma-coniceine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-gamma-coniceine",
            "MetaCyc: CPD-14516"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 137.24,
        "deltagerr": 2.69,
        "formula": "C8H16NO",
        "id": "cpd34013",
        "inchikey": "BVUWSAIHNBMOAG-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 141.213,
        "name": "5-hydroxy-gamma-coniceine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.31",
        "pkb": "1:9:6.89;1:10:-3.10",
        "smiles": "CCCC1CCC(O)C=[NH+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[non-ribosomal peptide synthase] group",
        "abstract_compound": null,
        "aliases": [
            "Name: [non-ribosomal peptide synthase] group; non-ribosomal peptide synthase",
            "MetaCyc: NRPS-Group"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34014",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[non-ribosomal peptide synthase] group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-Asn",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Asn; L-isoleucyl-L-asparagine",
            "MetaCyc: CPD-20358"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.95,
        "deltagerr": 0.96,
        "formula": "C10H19N3O4",
        "id": "cpd34015",
        "inchikey": "HZYHBDVRCBDJJV-HAFWLYHUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.278,
        "name": "Ile-Asn",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.20;1:13:13.35;1:16:3.71",
        "pkb": "1:12:8.51;1:14:-2.58;1:15:-4.27",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2Z,4Z)-5-carbamoyl-3-(dimethylamino)-4-hydroxypenta-2,4-dien-1-yl]-1,8-dihydroxy-4-methylnaphthalene-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2Z,4Z)-5-carbamoyl-3-(dimethylamino)-4-hydroxypenta-2,4-dien-1-yl]-1,8-dihydroxy-4-methylnaphthalene-2-carboxylate",
            "MetaCyc: CPD-19263"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 45.21,
        "deltagerr": 2.78,
        "formula": "C20H22N2O6",
        "id": "cpd34016",
        "inchikey": "WKEULRUVMWRJLV-GBUMRVLUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.396,
        "name": "3-[(2Z,4Z)-5-carbamoyl-3-(dimethylamino)-4-hydroxypenta-2,4-dien-1-yl]-1,8-dihydroxy-4-methylnaphthalene-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.53;1:23:9.22;1:24:11.37;1:26:12.99;1:27:2.37",
        "pkb": "1:22:6.74;1:23:-5.66;1:24:-3.75;1:25:-3.12;1:26:-6.43",
        "smiles": "Cc1c(C/C=C(C(/O)=C/C(N)=O)\\[NH+](C)C)c(C(=O)[O-])c(O)c2c(O)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tulipalin B",
        "abstract_compound": null,
        "aliases": [
            "Name: tulipalin B",
            "MetaCyc: CPD-18287"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.06,
        "deltagerr": 2.34,
        "formula": "C5H6O3",
        "id": "cpd34017",
        "inchikey": "BFLSLERVRLOFCX-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.101,
        "name": "tulipalin B",
        "notes": [
            "GC"
        ],
        "pka": "1:6:13.53",
        "pkb": "1:6:-3.44;1:7:-6.93",
        "smiles": "C=C1C(=O)OC[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-mannitol",
        "abstract_compound": null,
        "aliases": [
            "Name: L-mannitol; L-mitobronitol",
            "MetaCyc: CPD-15701"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.41,
        "deltagerr": 0.36,
        "formula": "C6H14O6",
        "id": "cpd34018",
        "inchikey": "FBPFZTCFMRRESA-BXKVDMCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.173,
        "name": "L-mannitol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.11;1:8:15.57;1:9:14.19;1:10:13.38;1:11:12.59;1:12:14.94",
        "pkb": "1:7:-2.97;1:8:-2.97;1:9:-3.52;1:10:-3.52;1:11:-3.64;1:12:-3.64",
        "smiles": "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzyl-6-(hydroxymethyl)-DKP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-benzyl-6-(hydroxymethyl)-DKP; 3-benzyl-6-(hydroxymethyl)-diketopiperazine; 3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione; cyclo(L-Phe-L-Ser); cyclo(L-phenylalanyl-L-seryl)",
            "MetaCyc: CPD-17043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 67.28,
        "deltagerr": 1.79,
        "formula": "C12H14N2O3",
        "id": "cpd34019",
        "inchikey": "WIJKWEYCUNYTGY-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.254,
        "name": "3-benzyl-6-(hydroxymethyl)-DKP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:11.74;1:14:10.69;1:15:15.05",
        "pkb": "1:15:-2.84;1:16:-4.79;1:17:-7.19",
        "smiles": "O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z)-dodec-5-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-dodec-5-enoate; (5Z)-dodec-5-enoic acid; cis-5-dodecenoic acid",
            "MetaCyc: CPD-17910"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -48.19,
        "deltagerr": 0.87,
        "formula": "C12H21O2",
        "id": "cpd34020",
        "inchikey": "IJBFSOLHRKELLR-FPLPWBNLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.297,
        "name": "(5Z)-dodec-5-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:4.89",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-undec-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-undec-2-enoyl-CoA; 2-trans-undecenoyl-CoA; 2E-undecenoyl-CoA",
            "MetaCyc: CPD-15656"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -252.8,
        "deltagerr": 2.29,
        "formula": "C32H50N7O17P3S",
        "id": "cpd34021",
        "inchikey": "CAVMKINPGRCURL-PHHHIDLGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.765,
        "name": "(3E)-undec-2-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:42:-3.87",
        "smiles": "CCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA; auricoloyl-CoA",
            "MetaCyc: CPD-15367"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -101.71,
        "deltagerr": 2.82,
        "formula": "C41H66N7O18P3S",
        "id": "cpd34022",
        "inchikey": "YXBOBEUNDFMUCP-UBNAOBJYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1069.99,
        "name": "(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CC/C=C\\CC[C@@H](O)C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-1-phenol-4-sulfonic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-1-phenol-4-sulfonic acid; 2-amino-4-sulfophenol; 2-hydroxy-5-sulfoaniline; 3-amino-4-hydroxybenzenesulfonate; 3-amino-4-hydroxybenzenesulfonic acid; 4-hydroxy-3-aminobenzenesulfonic acid; 4-hydroxymetanilic acid; o-aminophenol-p-sulfonic acid",
            "MetaCyc: CPD-14884"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.57,
        "deltagerr": 1.32,
        "formula": "C6H6NO4S",
        "id": "cpd34023",
        "inchikey": "ULUIMLJNTCECJU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.178,
        "name": "2-amino-1-phenol-4-sulfonic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.93;1:8:9.67;1:10:-3.63",
        "pkb": "1:7:3.33;1:8:-6.17",
        "smiles": "Nc1cc(S(=O)(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "syringaldehyde",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-17106"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.24,
        "deltagerr": 1.84,
        "formula": "C9H10O4",
        "id": "cpd34024",
        "inchikey": "KCDXJAYRVLXPFO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.176,
        "name": "syringaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:7.24",
        "pkb": "1:10:-7.16;1:11:-6.89;1:12:-4.61;1:13:-5.23",
        "smiles": "COc1cc(C=O)cc(OC)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z,14Z,17Z)-icosatrienoyl-lipid",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z,14Z,17Z)-icosatrienoyl-lipid; a [glycerolipid]-(11Z,14Z,17Z)-icosatrienoate",
            "MetaCyc: CPD-17352"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H33OR",
        "id": "cpd34025",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "(11Z,14Z,17Z)-icosatrienoyl-lipid",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-7.46",
        "smiles": "*C(=O)CCCCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "manumycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: manumycin B",
            "MetaCyc: CPD-18769"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.36,
        "deltagerr": 3.89,
        "formula": "C28H33N2O7",
        "id": "cpd34026",
        "inchikey": "ZGICGDCGECBVTD-ULNOGCHZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.586,
        "name": "manumycin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:13.26;1:30:14.71;1:31:5.38;1:36:12.58",
        "pkb": "1:31:-7.00;1:33:-3.79;1:35:-2.57;1:36:-3.74;1:37:-4.58",
        "smiles": "CCCCC(C)/C=C(\\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C([O-])CCC2=O)[C@@H]2O[C@@H]2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione; eriodictyol dibenzoylmethane tautomer",
            "MetaCyc: CPD-15077"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -192.48,
        "deltagerr": 2.46,
        "formula": "C15H12O7",
        "id": "cpd34027",
        "inchikey": "UIRCARMQMYTLGE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.248,
        "name": "1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:10.61;1:16:8.19;1:17:7.58;1:19:12.49;1:20:9.43;1:21:11.70",
        "pkb": "1:16:-6.33;1:17:-7.26;1:18:-7.41;1:19:-6.33;1:20:-4.61;1:21:-4.61;1:22:-8.40",
        "smiles": "O=C(CC(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-Gln",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Gln; L-isoleucyl-L-glutamine",
            "MetaCyc: CPD-20376"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 55.11,
        "deltagerr": 0.98,
        "formula": "C11H21N3O4",
        "id": "cpd34028",
        "inchikey": "CNPNWGHRMBQHBZ-ZKWXMUAHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.305,
        "name": "Ile-Gln",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:16.09;1:14:13.70;1:17:3.78",
        "pkb": "1:13:8.51;1:15:-1.58;1:16:-3.59",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrogeodin",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrogeodin",
            "MetaCyc: CPD-14537"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -138.17,
        "deltagerr": 5.16,
        "formula": "C17H12Cl2O7",
        "id": "cpd34029",
        "inchikey": "AXIPUIQLQUNOCF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 399.184,
        "name": "dihydrogeodin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:7.72;1:22:5.14;1:23:6.22",
        "pkb": "1:20:-6.23;1:21:-8.18;1:22:-7.98;1:23:-7.98;1:24:-6.94;1:25:-4.89",
        "smiles": "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c([O-])c(Cl)c(C)c(Cl)c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronate; UDP-2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronic acid; UDP-alpha-D-ManNAc3NAmA",
            "MetaCyc: CPD-15673"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -758.67,
        "deltagerr": 3.6,
        "formula": "C19H27N5O17P2",
        "id": "cpd34030",
        "inchikey": "MZPFKUNCKIWISV-ZVWGYSLJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 659.393,
        "name": "UDP-2-acetamido-3-acetamidino-2,3-dideoxy-alpha-D-mannuronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:12.38;1:23:9.69;1:29:13.01;1:30:3.51;1:34:2.88;1:36:1.72",
        "pkb": "1:20:11.29;1:29:-3.79",
        "smiles": "CC(=[NH2+])N[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "echinocandin C",
        "abstract_compound": null,
        "aliases": [
            "Name: echinocandin C",
            "MetaCyc: CPD-17740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 377.58,
        "deltagerr": 6.43,
        "formula": "C52H81N7O15",
        "id": "cpd34031",
        "inchikey": "NZZDHXBKVFENNY-YBPCKFEPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1044.25,
        "name": "echinocandin C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.56;1:54:11.80;1:55:11.47;1:56:12.15;1:57:11.08;1:62:9.49;1:65:14.66;1:70:13.18",
        "pkb": "1:62:-5.96;1:65:-3.34;1:70:-3.78",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hexabromo-2,2'-bipyrrole",
        "abstract_compound": null,
        "aliases": [
            "Name: hexabromo-2,2'-bipyrrole",
            "MetaCyc: CPD-20553"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H2Br6N2",
        "id": "cpd34032",
        "inchikey": "CKUAYXRLIBAUTH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 605.541,
        "name": "hexabromo-2,2'-bipyrrole",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.87;1:16:12.08",
        "pkb": "",
        "smiles": "Brc1[nH]c(-c2[nH]c(Br)c(Br)c2Br)c(Br)c1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[4-(methylsulfanyl)butyl]-sulfinylhydroximate-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[4-(methylsulfanyl)butyl]-sulfinylhydroximate-O-sulfate; 2-[4-(methylthio)butyl]-sulfinylhydroximate-O-sulfate",
            "MetaCyc: CPD-19506"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H11NO5S3",
        "id": "cpd34033",
        "inchikey": "FMJUTBOFNVTKSJ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.344,
        "name": "2-[4-(methylsulfanyl)butyl]-sulfinylhydroximate-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:-3.87;1:13:5.66",
        "pkb": "1:7:0.15;1:8:-7.92",
        "smiles": "CS(=O)CCCC/C([S-])=N\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "stellatic aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: stellatic aldehyde",
            "MetaCyc: CPD-18555"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H38O",
        "id": "cpd34034",
        "inchikey": "LMNFYMYCUVJKKK-GXMWUZMMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.575,
        "name": "stellatic aldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:26:-4.34",
        "smiles": "C=C(C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C/C=C(\\C=O)CC/C=C(\\C)CC[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetonyl-1,6,8-trihydroxy-2-naphthaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetonyl-1,6,8-trihydroxy-2-naphthaldehyde; 6-O-demethylfusarubinaldehyde",
            "MetaCyc: CPD-18181"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.18,
        "deltagerr": 2.35,
        "formula": "C14H12O5",
        "id": "cpd34035",
        "inchikey": "RAGRHKLPMPOCSR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.246,
        "name": "3-acetonyl-1,6,8-trihydroxy-2-naphthaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:15.01;1:17:10.06;1:18:8.70;1:19:7.59",
        "pkb": "1:15:-7.04;1:16:-7.66;1:17:-6.09;1:18:-6.24;1:19:-6.17",
        "smiles": "CC(=O)Cc1cc2cc(O)cc(O)c2c(O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-arginyl-4-hydroxy-5-phosphonopentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-arginyl-4-hydroxy-5-phosphonopentanoate",
            "MetaCyc: CPD-16795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -95.54,
        "deltagerr": 2.25,
        "formula": "C11H24N5O7P",
        "id": "cpd34036",
        "inchikey": "DHTSVOVYDYLGHK-WTIBDHCWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 369.314,
        "name": "L-arginyl-4-hydroxy-5-phosphonopentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:13.59;1:19:3.54;1:21:8.52;1:22:1.76",
        "pkb": "1:12:7.88;1:14:12.04;1:15:-0.75",
        "smiles": "NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(CC(O)CP(=O)([O-])O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-alpha-isocomene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-alpha-isocomene",
            "MetaCyc: CPD-14797"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
        "id": "cpd34037",
        "inchikey": "SAOJPWFHRMUCFN-LKWLHFCZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "(-)-alpha-isocomene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@]2(C)CCCC23[C@H](C)CC[C@@]13C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dammarane",
        "abstract_compound": null,
        "aliases": [
            "Name: dammarane",
            "MetaCyc: CPD-21332"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.26,
        "deltagerr": 9.74,
        "formula": "C30H54",
        "id": "cpd34038",
        "inchikey": "OORMXZNMRWBSTK-LGFJJATJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.757,
        "name": "dammarane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4Z,5E)-2-hydroxy-7-oxo-(2-oxoethylidene)hepta-2,5-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4Z,5E)-2-hydroxy-7-oxo-(2-oxoethylidene)hepta-2,5-dienoate; (2E,4Z,5E)-2-hydroxy-7-oxo-(2-oxoethylidene)hepta-2,5-dienoic acid",
            "MetaCyc: CPD-18126"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.12,
        "deltagerr": 1.02,
        "formula": "C9H7O5",
        "id": "cpd34039",
        "inchikey": "SMAGVHUTDOFZAJ-WVQKSCCESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.151,
        "name": "(2E,4Z,5E)-2-hydroxy-7-oxo-(2-oxoethylidene)hepta-2,5-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:11.40;1:14:3.27",
        "pkb": "1:10:-4.61;1:11:-6.63;1:12:-6.23",
        "smiles": "O=C/C=C(/C=C/C=O)\\C=C(\\O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoate; C40-hydroxyphthioceranate; hydroxyphthioceranic acid",
            "MetaCyc: CPD-18594"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 713.85,
        "deltagerr": 3.21,
        "formula": "C40H79O3",
        "id": "cpd34040",
        "inchikey": "HCTBUGXAFRDFOG-WVPQRUSMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.062,
        "name": "(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-dotriacontanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:19.07;1:42:5.07",
        "pkb": "1:41:-1.02",
        "smiles": "CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorophyll f'",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll f'",
            "MetaCyc: CPD-18898"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H69MgN4O6",
        "id": "cpd34041",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 906.478,
        "name": "chlorophyll f'",
        "notes": [
            "GC"
        ],
        "pka": "1:51:12.58",
        "pkb": "1:60:-7.57;1:61:-6.66;1:62:-8.27;1:63:-7.13",
        "smiles": "C=Cc1c(C=O)c2n3c1C=c1c(C)c(CC)c4[nH]1~[Mg]31n3c(c(C)c5c3C(=C3[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(=C2)N3~1)[C@H](C(=O)OC)C5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-isocyanoprop-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-isocyanoprop-2-enoate",
            "MetaCyc: CPD-20773"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H5NO4",
        "id": "cpd34042",
        "inchikey": "DEVBIHBZMGKVOJ-QPJJXVBHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 202.146,
        "name": "(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-isocyanoprop-2-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.62;1:15:1.73",
        "pkb": "1:12:-9.63",
        "smiles": "C#[N+]/C(=C/C1=CC(=O)C(=O)C=C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dihydroxy-2,5-diindol-3'-yl-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dihydroxy-2,5-diindol-3'-yl-1,4-benzoquinone; DDAQ D; didemethylasterriquinone D",
            "MetaCyc: CPD-16844"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 11.76,
        "deltagerr": 4.09,
        "formula": "C22H13N2O4",
        "id": "cpd34043",
        "inchikey": "HNGJGZFTQRJUIF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.364,
        "name": "3,6-dihydroxy-2,5-diindol-3'-yl-1,4-benzoquinone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:16.49;1:24:17.09;1:25:9.21;1:28:5.16",
        "pkb": "1:25:-5.34;1:28:-5.34",
        "smiles": "O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C([O-])=C1c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydrofolate triglutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydrofolate triglutamate; 7,8-dihydropteroyl triglutamate",
            "MetaCyc: CPD-17110"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -323.08,
        "deltagerr": 3.82,
        "formula": "C29H31N9O12",
        "id": "cpd34044",
        "inchikey": "JINPWSROQBUIEG-BZSNNMDCSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 697.617,
        "name": "7,8-dihydrofolate triglutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:17.93;1:34:13.64;1:35:14.17;1:38:7.63;1:42:4.40;1:45:2.98;1:47:3.44;1:49:3.87",
        "pkb": "1:31:2.07",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-idopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-idopyranose",
            "MetaCyc: CPD-18461"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd34045",
        "inchikey": "WQZGKKKJIJFFOK-ZSNZIGRDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-L-idopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E)-2,4,6-octatrienoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E)-2,4,6-octatrienoic acid; 2,4,6-octatrienoate; 2,4,6-octatrienoic acid; octa-2,4,6-trienoic acid",
            "MetaCyc: CPD-16939"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 67.92,
        "deltagerr": 0.92,
        "formula": "C8H9O2",
        "id": "cpd34046",
        "inchikey": "IAAPVNQZSBLWKH-ICDJNDDTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.158,
        "name": "(2E,4E,6E)-2,4,6-octatrienoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.84",
        "pkb": "",
        "smiles": "C/C=C/C=C/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (1-cis-vaccenoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (1-cis-vaccenoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18368"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -293.27,
        "deltagerr": 2.98,
        "formula": "C39H74NO8P",
        "id": "cpd34047",
        "inchikey": "SPKIMNVTCJNMOI-YKEOXISKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 715.989,
        "name": "phosphatidylethanolamine (1-cis-vaccenoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:44:1.87",
        "pkb": "1:40:10.00;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GGSPP",
        "abstract_compound": null,
        "aliases": [
            "Name: GGSPP; geranylgeranyl thiodiphosphate",
            "MetaCyc: CPD-21236"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -297.14,
        "deltagerr": 2.2,
        "formula": "C20H34O6P2S",
        "id": "cpd34048",
        "inchikey": "BUSOKXFDTDWPOS-QIRCYJPOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.485,
        "name": "GGSPP",
        "notes": [
            "GC"
        ],
        "pka": "1:22:2.03;1:23:7.54;1:25:3.41",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-1,3-diphenyl-pentane-1,4-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1,3-diphenyl-pentane-1,4-dione",
            "MetaCyc: CPD-17002"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 168.97,
        "deltagerr": 1.37,
        "formula": "C17H16O2",
        "id": "cpd34049",
        "inchikey": "ZBFQDRYTVCCMSY-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.312,
        "name": "(R)-1,3-diphenyl-pentane-1,4-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:17.71;1:16:14.78",
        "pkb": "1:18:-7.15;1:19:-7.79",
        "smiles": "CC(=O)[C@H](CC(=O)c1ccccc1)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decarboxy-dehydroxy-demycosaminyl-nystatin",
        "abstract_compound": null,
        "aliases": [
            "Name: decarboxy-dehydroxy-demycosaminyl-nystatin",
            "MetaCyc: CPD-17500"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -237.39,
        "deltagerr": 4.09,
        "formula": "C41H66O11",
        "id": "cpd34050",
        "inchikey": "NFFZEMWXQGNITJ-XZRDCBDRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 734.966,
        "name": "decarboxy-dehydroxy-demycosaminyl-nystatin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:42:15.91;1:43:14.71;1:44:15.21;1:45:15.50;1:46:14.96;1:47:14.43;1:49:14.04;1:50:11.89",
        "pkb": "1:42:-2.72;1:43:-2.89;1:44:-2.76;1:45:-2.76;1:46:-2.84;1:47:-2.93;1:49:-2.99;1:50:-4.16",
        "smiles": "C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C)[C@H](C[C@@H](O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene",
            "MetaCyc: CPD-20473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 80.62,
        "deltagerr": 4.34,
        "formula": "C30H50O2",
        "id": "cpd34051",
        "inchikey": "KABSNIWLJXCBGG-OQSIWNGOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:31:-3.92;1:32:-4.52",
        "smiles": "C/C(=C\\CC/C=C(\\C)CC/C=C(\\C)CC[C@@H]1OC1(C)C)CC/C=C(\\C)CC[C@@H]1OC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methylpiperidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methylpiperidine; 2-pipecoline; alpha-pipecoline",
            "MetaCyc: CPD-19595"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 139.8,
        "deltagerr": 2.09,
        "formula": "C6H14N",
        "id": "cpd34052",
        "inchikey": "NNWUEBIEOFQMSS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 99.175,
        "name": "2-methylpiperidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:7:10.48",
        "smiles": "CC1CCCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N',N'',N''',N'''',N'''''-hexaacetyl chitohexaose",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N',N'',N''',N'''',N'''''-hexaacetyl chitohexaose; chitohexaose; hexa-N-acetyl chitohexaose",
            "MetaCyc: CPD-19300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -196.34,
        "deltagerr": 3.88,
        "formula": "C48H80N6O31",
        "id": "cpd34053",
        "inchikey": "GVTXKCFKWGVHBK-SDEUBOORSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1237.182,
        "name": "N,N',N'',N''',N'''',N'''''-hexaacetyl chitohexaose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.68;1:50:12.17;1:51:12.41;1:52:13.55;1:53:11.65;1:54:11.93;1:67:13.07;1:74:11.24",
        "pkb": "1:67:-3.63;1:74:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 4'-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 4'-glucuronide",
            "MetaCyc: CPD-20481"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -378.78,
        "deltagerr": 3.39,
        "formula": "C21H16O13",
        "id": "cpd34054",
        "inchikey": "OUQZCILJSVDJFB-JENRNSKYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 476.35,
        "name": "quercetin 4'-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:19:19.49;1:22:6.38;1:23:9.11;1:24:7.92;1:27:10.22;1:28:13.31;1:29:12.30;1:30:2.97",
        "pkb": "1:22:-7.70;1:23:-5.15;1:24:-6.40;1:27:-3.99;1:28:-3.73;1:29:-3.95",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3oc4cc([O-])cc(O)c4c(=O)c3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-muramoyl-(L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine)",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-muramoyl-(L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine); NAM-(L-Ala-D-isoGlu-L-Lys-D-Ala; NAM-tetrapeptide",
            "MetaCyc: CPD-20757"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -471.41,
        "deltagerr": 3.74,
        "formula": "C28H47N6O14",
        "id": "cpd34055",
        "inchikey": "KJVAVFINNPJDHE-SJQUVFAWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.711,
        "name": "N-acetyl-muramoyl-(L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine)",
        "notes": [
            "GC"
        ],
        "pka": "1:30:12.14;1:31:13.46;1:32:13.01;1:34:13.90;1:43:3.77;1:45:3.11;1:46:11.49",
        "pkb": "1:29:10.18;1:46:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(2,4-Difluorophenyl)-1-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-1-heptylurea",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(2,4-Difluorophenyl)-1-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-1-heptylurea; dup 128; lecimibide",
            "MetaCyc: CPD-16493"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 451.25,
        "deltagerr": 3.58,
        "formula": "C34H40F2N4OS",
        "id": "cpd34056",
        "inchikey": "TVXOXGBTADZYCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 590.773,
        "name": "3-(2,4-Difluorophenyl)-1-{5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl}-1-heptylurea",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:10.99;1:41:5.05",
        "pkb": "1:37:3.18;1:38:4.05;1:40:-9.21;1:41:-7.20",
        "smiles": "CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C([O-])=[NH+]c1ccc(F)cc1F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-saturated archaetidyl-1D-myo-inositol 3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-saturated archaetidyl-1D-myo-inositol 3-phosphate; saturated archaetidylinositol 1-phosphate; saturated archaetidylinositol phosphate",
            "MetaCyc: CPD-15255"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -623.26,
        "deltagerr": 3.22,
        "formula": "C49H97O14P2",
        "id": "cpd34057",
        "inchikey": "ZEUIOZPPYUDCRR-YLALLHFRSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 972.244,
        "name": "1-saturated archaetidyl-1D-myo-inositol 3-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:50:14.89;1:51:13.75;1:52:13.10;1:53:12.46;1:54:1.08;1:56:1.92;1:58:6.19",
        "pkb": "1:50:-3.65;1:51:-3.67;1:52:-3.67;1:53:-3.69;1:59:-4.14",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "keto-L-tagatose",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-L-tagatose",
            "MetaCyc: CPD-15825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.22,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd34058",
        "inchikey": "BJHIKXHVCXFQLS-LFRDXLMFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "keto-L-tagatose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.79;1:8:13.94;1:9:13.26;1:11:14.72;1:12:12.16",
        "pkb": "1:7:-2.97;1:8:-3.33;1:9:-3.52;1:10:-8.53;1:11:-3.68;1:12:-3.99",
        "smiles": "O=C(CO)[C@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-pyrrolidinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-pyrrolidinone; 2-pyrrolidone; pyrrolidin-2-on; pyrrolidin-2-one",
            "MetaCyc: CPD-19607"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.25,
        "deltagerr": 0.78,
        "formula": "C4H7NO",
        "id": "cpd34059",
        "inchikey": "HNJBEVLQSNELDL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.105,
        "name": "2-pyrrolidinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:14.75",
        "pkb": "1:6:-1.83",
        "smiles": "O=C1CCCN1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(glutathion-S-yl)-bimane",
        "abstract_compound": null,
        "aliases": [
            "Name: (glutathion-S-yl)-bimane; bimane-S-glutathione",
            "MetaCyc: CPD-21160"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -212.47,
        "deltagerr": 3.2,
        "formula": "C20H26N5O8S",
        "id": "cpd34060",
        "inchikey": "KPJNKLWIESQKCG-STQMWFEESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 496.514,
        "name": "(glutathion-S-yl)-bimane",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.32;1:23:14.45;1:28:1.81;1:33:3.68",
        "pkb": "1:21:9.31;1:26:-1.83",
        "smiles": "Cc1c(C)n2c(CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(C)c(=O)n2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(2'-methylsulfanyl)butyl]maleate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(2'-methylsulfanyl)butyl]maleate; 2-[(2'-methylthio)butyl]maleate",
            "MetaCyc: CPD-19478"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -11.84,
        "deltagerr": 1.15,
        "formula": "C9H12O4S",
        "id": "cpd34061",
        "inchikey": "NRBLWWINQRHBME-SREVYHEPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.251,
        "name": "2-[(2'-methylsulfanyl)butyl]maleate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:5.96;1:12:2.74",
        "pkb": "",
        "smiles": "CSCCCC/C(=C/C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CGA 214372",
        "abstract_compound": null,
        "aliases": [
            "Name: CGA 214372; S-(-)-methyl-1-(2,2-dimethylindan-1-yl)-imidazole-5-carboxylate; methyl-1-(2,2-dimethylindan-1S-yl)-imidazole-5-carboxylate",
            "MetaCyc: CPD-19593"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 193.52,
        "deltagerr": 2.1,
        "formula": "C16H18N2O2",
        "id": "cpd34062",
        "inchikey": "LDWLDRDKNBEKMZ-AWEZNQCLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.33,
        "name": "CGA 214372",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:4.24;1:19:-8.54",
        "smiles": "COC(=O)c1cncn1[C@H]1c2ccccc2CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-17:0-2-lysophosphatidylcholine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-17:0-2-lysophosphatidylcholine; 1-17:0-lysoPC; 1-heptadecanoyl-sn-glycero-3-phosphocholine; 1-heptadecanoylglycerophosphocholine; 1-margaroyl-sn-glycero-3-phosphocholine",
            "MetaCyc: CPD-20404"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -268.14,
        "deltagerr": 2.67,
        "formula": "C25H52NO7P",
        "id": "cpd34063",
        "inchikey": "SRRQPVVYXBTRQK-XMMPIXPASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 509.662,
        "name": "1-17:0-2-lysophosphatidylcholine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:13.66;1:30:1.86",
        "pkb": "1:27:-3.40;1:28:-7.04",
        "smiles": "CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d; 3V[I,E]-bacteriochlorophyllide d",
            "MetaCyc: CPD-18844"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C36H36MgN4O3",
        "id": "cpd34064",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 597.01,
        "name": "12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.16;1:43:4.11",
        "pkb": "1:41:-7.66",
        "smiles": "C=Cc1c(C)c2n3c1C=c1c(C)c(CC(C)C)c4[nH]1~[Mg]31n3c(c(CC)c5c3C(=C3[C@@H](CCC(=O)[O-])[C@H](C)C(=C2)N3~1)CC5=O)C=4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dithiogliotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: dithiogliotoxin; dithiolgliotoxin",
            "MetaCyc: CPD-17453"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -75.36,
        "deltagerr": 3.95,
        "formula": "C13H16N2O4S2",
        "id": "cpd34065",
        "inchikey": "XKTXYYQCJXOOPZ-RBJBARPLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.4,
        "name": "dithiogliotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:14.91;1:17:14.05;1:20:8.69;1:21:8.07",
        "pkb": "1:16:-3.15;1:17:-3.18;1:18:-7.00;1:19:-9.43",
        "smiles": "CN1C(=O)[C@]2(S)CC3=CC=C[C@H](O)[C@H]3N2C(=O)[C@]1(S)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cheilanthenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: cheilanthenediol",
            "MetaCyc: CPD-16975"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.68,
        "deltagerr": 6.61,
        "formula": "C25H44O2",
        "id": "cpd34066",
        "inchikey": "PDRNQNQJDMLWPU-BBOBWQFGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.621,
        "name": "cheilanthenediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:16.33",
        "pkb": "1:26:-2.22;1:27:-0.44",
        "smiles": "C/C(=C/CO)CC[C@@H]1C(C)(O)CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzalexin C",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.03,
        "deltagerr": 3.93,
        "formula": "C20H28O2",
        "id": "cpd34067",
        "inchikey": "IOCKHKBAJGJHFL-FCNFAXOHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.44,
        "name": "oryzalexin C",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:21:-5.25;1:22:-7.48",
        "smiles": "C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3Z,5S,6E,8E,10E)-1-aminododeca-3,6,8,10-tetraen-5-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3Z,5S,6E,8E,10E)-1-aminododeca-3,6,8,10-tetraen-5-ol",
            "MetaCyc: CPD-19931"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 49.68,
        "deltagerr": 2.14,
        "formula": "C12H20NO",
        "id": "cpd34068",
        "inchikey": "SMVMDJWFLAJVIY-XRNPITFCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.296,
        "name": "(3Z,5S,6E,8E,10E)-1-aminododeca-3,6,8,10-tetraen-5-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:14:17.01",
        "pkb": "1:13:10.17;1:14:-1.92",
        "smiles": "C/C=C/C=C/C=C/[C@@H](O)/C=C\\CC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-{4-[(E)-2-isocyanoethenyl]phenoxy}-2-methyloxan-3-yl]acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-{4-[(E)-2-isocyanoethenyl]phenoxy}-2-methyloxan-3-yl]acetamide; rhabduscin",
            "MetaCyc: CPD-20771"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H21N2O5",
        "id": "cpd34069",
        "inchikey": "JIECAQBGQKVZEJ-YFFNFLMJSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.355,
        "name": "N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-{4-[(E)-2-isocyanoethenyl]phenoxy}-2-methyloxan-3-yl]acetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:3:16.72;1:19:13.21;1:21:14.28;1:22:12.26",
        "pkb": "1:20:-1.34;1:21:-3.52;1:22:-3.94;1:23:-4.39;1:24:-5.39",
        "smiles": "C#[N+]/C=C/c1ccc(O[C@H]2O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-ribofuranose 2,5-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-ribofuranose 2,5-bisphosphate; D-ribose 2,5-bisphosphate",
            "MetaCyc: CPD-15894"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -506.5,
        "deltagerr": 0.51,
        "formula": "C5H8O11P2",
        "id": "cpd34070",
        "inchikey": "IPSYCGBKVMUNSL-SOOFDHNKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.059,
        "name": "D-ribofuranose 2,5-bisphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.12;1:7:11.35;1:8:1.34;1:9:6.37;1:11:0.60;1:13:5.63",
        "pkb": "1:6:-3.70;1:7:-4.41;1:15:-4.39",
        "smiles": "O=P([O-])([O-])OC[C@H]1OC(O)[C@H](OP(=O)([O-])[O-])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimeric 9-hydroxyrubrofusarin-fuscofusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: dimeric 9-hydroxyrubrofusarin-fuscofusarin",
            "MetaCyc: CPD-18249"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -264.57,
        "deltagerr": 5.97,
        "formula": "C30H18O12",
        "id": "cpd34071",
        "inchikey": "JSHGOHVZGKZMLM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.481,
        "name": "dimeric 9-hydroxyrubrofusarin-fuscofusarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:10.15;1:35:6.52;1:36:5.91;1:37:8.13",
        "pkb": "1:33:-5.98;1:35:-7.25;1:36:-6.36;1:37:-6.76;1:39:-4.51;1:40:-4.97;1:41:-5.35;1:42:-5.81",
        "smiles": "COC1=C(c2c(OC)c(O)c3cc4oc(C)cc(=O)c4c([O-])c3c2O)C(=O)c2c(cc3oc(C)cc(=O)c3c2[O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dehydro-homo-UWM6",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dehydro-homo-UWM6; homo-prejadomycin",
            "MetaCyc: CPD-18168"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.78,
        "deltagerr": 5.19,
        "formula": "C20H18O5",
        "id": "cpd34072",
        "inchikey": "DDUSVFJYDLPPSQ-AZUAARDMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.359,
        "name": "2,3-dehydro-homo-UWM6",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.18;1:9:15.43;1:18:13.60;1:21:9.36;1:24:7.82;1:25:13.97",
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        "smiles": "CCC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-D-fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-D-fructose",
            "MetaCyc: CPD-14786"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -478.59,
        "deltagerr": 1.17,
        "formula": "C15H23N3O16P2",
        "id": "cpd34073",
        "inchikey": "NYIULHRSJADUMD-HWEKWTFHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.305,
        "name": "CDP-D-fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:14.40;1:21:13.82;1:22:12.93;1:23:12.34;1:25:10.28;1:27:3.20;1:29:1.82",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,7Z)-tetradecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,7Z)-tetradecenoyl-CoA; 14:2-delta2,delta7-CoA; 2-trans,7-cis-tetradecenoyl-CoA",
            "MetaCyc: CPD-19161"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -190.31,
        "deltagerr": 2.55,
        "formula": "C35H54N7O17P3S",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 969.83,
        "name": "(2E,7Z)-tetradecenoyl-CoA",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-hydroxy-(9Z)-octadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hydroxy-(9Z)-octadecenoyl-CoA; (S)-3-hydroxy-18:1-delta9-CoA; (S)-3-hydroxy-9-cis-octadecenoyl-CoA",
            "MetaCyc: CPD-19171"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -143.04,
        "deltagerr": 2.6,
        "formula": "C39H64N7O18P3S",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1043.952,
        "name": "(S)-3-hydroxy-(9Z)-octadecenoyl-CoA",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "brevianamide A",
        "abstract_compound": null,
        "aliases": [
            "Name: brevianamide A",
            "MetaCyc: CPD-15274"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23N3O3",
        "id": "cpd34076",
        "inchikey": "MWOFPQAPILIIPR-DJJZHVJBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 365.431,
        "name": "brevianamide A",
        "notes": [
            "GC"
        ],
        "pka": "1:22:12.15;1:23:10.79",
        "pkb": "1:22:0.63;1:25:-8.01;1:26:-4.92;1:27:-2.97",
        "smiles": "CC1(C)[C@@H]2C[C@@]34CCCN3C(=O)[C@]2(C[C@@]12Nc1ccccc1C2=O)NC4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "endophenazine A",
        "abstract_compound": null,
        "aliases": [
            "Name: endophenazine A",
            "MetaCyc: CPD-16650"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 175.35,
        "deltagerr": 2.14,
        "formula": "C18H15N2O2",
        "id": "cpd34077",
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        "linked_compound": null,
        "mass": 291.329,
        "name": "endophenazine A",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:21:3.68",
        "pkb": "1:19:-4.62;1:20:-0.83",
        "smiles": "CC(C)=CCc1cccc2nc3cccc(C(=O)[O-])c3nc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "notoamide E",
        "abstract_compound": null,
        "aliases": [
            "Name: notoamide E",
            "MetaCyc: CPD-17360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 297.8,
        "deltagerr": 3.81,
        "formula": "C26H31N3O3",
        "id": "cpd34078",
        "inchikey": "FQFSPHHVEQZCED-OALUTQOASA-N",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 433.549,
        "name": "notoamide E",
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        "pka": "1:18:18.25;1:27:11.13;1:28:15.32",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "3R-hydroxy-(11Z)-eicos-11-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3R-hydroxy-(11Z)-eicos-11-enoyl-CoA",
            "MetaCyc: CPD-15361"
        ],
        "charge": -4,
        "comprised_of": null,
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        "deltagerr": 2.73,
        "formula": "C41H68N7O18P3S",
        "id": "cpd34079",
        "inchikey": "PREOMQKNJXWCLZ-ZHLMIUQRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1072.006,
        "name": "3R-hydroxy-(11Z)-eicos-11-enoyl-CoA",
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            "GC",
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            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CCCCCCCC/C=C\\CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6,8-tribromooxanthrene-2,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6,8-tribromooxanthrene-2,3-diol",
            "MetaCyc: CPD-20599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.08,
        "deltagerr": 5.11,
        "formula": "C12H5Br3O4",
        "id": "cpd34080",
        "inchikey": "CQCMFTKOUOOLRY-UHFFFAOYSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 452.881,
        "name": "1,6,8-tribromooxanthrene-2,3-diol",
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        "pka": "1:16:11.56;1:17:7.97",
        "pkb": "1:16:-6.63;1:17:-7.02;1:18:-3.51;1:19:-4.26",
        "smiles": "Oc1cc2c(c(Br)c1O)Oc1cc(Br)cc(Br)c1O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "B12c",
        "abstract_compound": null,
        "aliases": [
            "Name: B12c; nitritocob(III)alamin; nitritocobalamin",
            "MetaCyc: CPD-18324"
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        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C62H89CoN14O16P",
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        "linked_compound": null,
        "mass": 1375.365,
        "name": "B12c",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1cc2c(cc1C)N1C=N2[Co+3]234(N5=C6C=C7C(C)(C)[C@H](CCC(=O)N)C(=N27)C(=C2[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]7[C@@H](CO)O[C@H]1[C@@H]7O)[C@@H](CC(=O)N)[C@H]([C@@]1(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N41)C(=C5[C@@](C)(CC(=O)N)[C@@H]6CCC(=O)N)C)N32)C)ON=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-O-phosphonoadenylyl-(3'->5')-adenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-O-phosphonoadenylyl-(3'->5')-adenosine; linear 5'-phosphadenylyl-adenosine; pApA",
            "MetaCyc: CPD-21427"
        ],
        "charge": -3,
        "comprised_of": null,
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        "id": "cpd34082",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 673.408,
        "name": "5'-O-phosphonoadenylyl-(3'->5')-adenosine",
        "notes": [
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            "EQ"
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        "pka": "1:35:0.96;1:36:6.29;1:38:1.13",
        "pkb": "1:23:4.61;1:24:5.19;1:25:-7.46;1:26:-3.43;1:27:-2.01",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2[C@@H](COP(=O)([O-])[O-])O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-(6-O-beta-D-glucosyl-2-O-beta-D-xylosyl-beta-D-galactoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-(6-O-beta-D-glucosyl-2-O-beta-D-xylosyl-beta-D-galactoside)",
            "MetaCyc: CPD-14999"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 742.64,
        "name": "cyanidin 3-O-(6-O-beta-D-glucosyl-2-O-beta-D-xylosyl-beta-D-galactoside)",
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        "pka": "1:34:7.46;1:35:8.14;1:36:6.39;1:37:11.46;1:42:13.97;1:43:13.10;1:44:12.08;1:45:12.54",
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        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-2-O-sulfo-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine 6-O-sulfate",
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        "aliases": [
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        "charge": -4,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 573.426,
        "name": "4-deoxy-2-O-sulfo-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine 6-O-sulfate",
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        "pka": "1:13:8.80;1:14:13.79;1:15:13.19;1:17:2.50;1:18:11.69;1:19:-1.40;1:23:-2.55;1:25:-2.01",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "methanofuran d",
        "abstract_compound": null,
        "aliases": [
            "Name: methanofuran d",
            "MetaCyc: methanofuran-d"
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        "charge": -5,
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        "linked_compound": null,
        "mass": 1145.075,
        "name": "methanofuran d",
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        "pka": "1:67:4.35;1:69:3.59;1:71:3.90;1:73:3.33;1:75:3.07;1:77:2.79;1:79:2.39",
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        "smiles": "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phomopsene",
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        "aliases": [
            "Name: phomopsene",
            "MetaCyc: CPD-18470"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 272.473,
        "name": "phomopsene",
        "notes": [
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        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2CC[C@H](C)[C@]23C[C@@]2(C)CCC(C)(C)[C@H]2[C@@H]3CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-3-nitrocatechol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-3-nitrocatechol",
            "MetaCyc: CPD-18109"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 169.137,
        "name": "4-methyl-3-nitrocatechol",
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        "smiles": "Cc1ccc(O)c(O)c1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A201A",
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        "aliases": [
            "Name: A201A",
            "MetaCyc: CPD-15352"
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        "charge": 0,
        "comprised_of": null,
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        "inchikey": "NNAYAGCYEIUGRC-CKMIHJLVSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.834,
        "name": "A201A",
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        "pka": "1:41:15.17;1:45:9.66;1:47:12.88;1:48:13.83;1:49:12.14",
        "pkb": "1:38:3.65;1:39:-7.62;1:40:-1.12;1:45:-5.13;1:47:-3.69;1:48:-3.73;1:49:-3.96",
        "smiles": "CO[C@@H]1[C@H](C)O[C@H](OCC(=O)[C@H]2O[C@@H](Oc3ccc(/C=C(\\C)C(=O)N[C@@H]4[C@@H](CO)O[C@@H](n5cnc6c(N(C)C)ncnc65)[C@@H]4O)cc3O)[C@@H](O)[C@@H]2O)[C@@H](C)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-(indol-3-yl)lactoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-(indol-3-yl)lactoyl-CoA",
            "MetaCyc: CPD-21496"
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        "charge": -4,
        "comprised_of": null,
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        "deltagerr": 4.02,
        "formula": "C32H41N8O18P3S",
        "id": "cpd34089",
        "inchikey": "MPWARWLZAPSVRG-MCIGHZANSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 950.7,
        "name": "(R)-3-(indol-3-yl)lactoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[(2-hydroxyethoxy)carbonyl]benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[(2-hydroxyethoxy)carbonyl]benzoate; MHET; mono(ethylene terephthalate)",
            "MetaCyc: CPD-19187"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -72.27,
        "deltagerr": 0.79,
        "formula": "C10H9O5",
        "id": "cpd34090",
        "inchikey": "BCBHDSLDGBIFIX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.178,
        "name": "4-[(2-hydroxyethoxy)carbonyl]benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.10;1:13:3.61",
        "pkb": "1:11:-2.76;1:14:-6.91",
        "smiles": "O=C([O-])c1ccc(C(=O)OCCO)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "salviol",
        "abstract_compound": null,
        "aliases": [
            "Name: salviol",
            "MetaCyc: CPD-20242"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.43,
        "deltagerr": 3.65,
        "formula": "C20H30O2",
        "id": "cpd34091",
        "inchikey": "PRYXPGFZVGZNBL-ADLFWFRXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.456,
        "name": "salviol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.21;1:22:10.80",
        "pkb": "1:21:-2.70;1:22:-5.20",
        "smiles": "CC(C)c1cc2c(cc1O)[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclooctat-9-en-5,7-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclooctat-9-en-5,7-diol",
            "MetaCyc: CPD-16668"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.11,
        "deltagerr": 3.87,
        "formula": "C20H34O2",
        "id": "cpd34092",
        "inchikey": "PAGWWOOUBKDVRF-NNLKJMRESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.487,
        "name": "cyclooctat-9-en-5,7-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.15;1:22:14.42",
        "pkb": "1:21:-2.87;1:22:-2.96",
        "smiles": "CC(C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3C)[C@@](C)(O)C/C=C/12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16,19-dihydroxyandro-4-stene-3,17-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 16,19-dihydroxyandro-4-stene-3,17-dione; 16,19-dihydroxyandrostenedione",
            "MetaCyc: CPD-15605"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.5,
        "deltagerr": 6.83,
        "formula": "C19H26O4",
        "id": "cpd34093",
        "inchikey": "AWFCHTZPCGZPQD-ROSLGNJOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.412,
        "name": "16,19-dihydroxyandro-4-stene-3,17-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:18.35;1:20:19.18;1:22:13.38",
        "pkb": "1:20:-0.97;1:21:-5.14;1:22:-3.51;1:23:-8.07",
        "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1C[C@@H](O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guaiacol 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: guaiacol 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside; guaiacyl-6-O-beta-D-xylopyranosyl-1,2-beta-D-diglucopyranoside; guaiacyl-GXG",
            "MetaCyc: CPD-19196"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.67,
        "deltagerr": 2.05,
        "formula": "C24H36O16",
        "id": "cpd34094",
        "inchikey": "JHUWCOQIKDJHGC-XTKNNOLBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.539,
        "name": "guaiacol 2-O-beta-D-glucopyranosyl-(1 -> 2)-[O-beta-D-xylopyranosyl-(1 -> 6)]-O-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:15.13;1:27:14.10;1:28:13.15;1:29:13.56;1:30:14.62;1:31:12.74;1:32:11.86;1:33:12.33",
        "pkb": "1:26:-3.53;1:27:-3.67;1:28:-3.65;1:29:-3.65;1:30:-3.68;1:31:-3.69;1:32:-3.95;1:33:-3.95",
        "smiles": "COc1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "drosopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: drosopterin",
            "MetaCyc: CPD-16456"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.44,
        "deltagerr": 5.82,
        "formula": "C15H16N10O2",
        "id": "cpd34095",
        "inchikey": "YQZKTYLJVUNTLT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 368.357,
        "name": "drosopterin",
        "notes": [
            "GC"
        ],
        "pka": "1:16:17.38;1:17:18.19;1:21:10.15;1:22:15.11",
        "pkb": "1:16:-9.25;1:17:-9.06;1:19:-7.22;1:20:-5.73;1:22:-6.91;1:23:0.65;1:24:3.27",
        "smiles": "CC1=C2N=c3c(=O)nc(N)[nH]c3=NCC2C2CNc3[nH]c(N)nc(=O)c3N12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoic acid; (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentenoate; (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate; all-cis-9,12,15,18,21-tetracosapentaenoate; tetracosapentaenoate; tetracosapentaenoic acid",
            "MetaCyc: CPD-17330"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 404.48,
        "deltagerr": 2.26,
        "formula": "C24H37O2",
        "id": "cpd34096",
        "inchikey": "NPTIBOCVSPURCS-JLNKQSITSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 357.555,
        "name": "(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:4.99",
        "pkb": "",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(o-(2,6-dichloro-4-hydroxyanilino)phenyl)acetic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (o-(2,6-dichloro-4-hydroxyanilino)phenyl)acetic acid; 4'-hydroxy diclofenac; 4'-hydroxydiclofenac",
            "MetaCyc: CPD-20607"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 33.13,
        "deltagerr": 1.14,
        "formula": "C14H10Cl2NO3",
        "id": "cpd34097",
        "inchikey": "KGVXVPRLBMWZLG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.152,
        "name": "(o-(2,6-dichloro-4-hydroxyanilino)phenyl)acetic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:17.73;1:18:8.61;1:19:3.76",
        "pkb": "1:17:-0.59;1:18:-7.01",
        "smiles": "O=C([O-])Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-O-demethyl-10-deoxyfusarubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-O-demethyl-10-deoxyfusarubin",
            "MetaCyc: CPD-18193"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -81.38,
        "deltagerr": 4.25,
        "formula": "C14H11O6",
        "id": "cpd34098",
        "inchikey": "XKGJKUVKCOMCOV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.245,
        "name": "6-O-demethyl-10-deoxyfusarubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:5.15;1:18:8.11;1:19:12.20",
        "pkb": "1:15:-7.62;1:16:-5.47;1:17:-9.51;1:18:-6.44;1:19:-4.05;1:20:-4.37",
        "smiles": "CC1(O)Cc2cc3c(c(O)c2CO1)C(=O)C=C([O-])C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-alpha-gurjunene",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-alpha-gurjunene",
            "MetaCyc: CPD-20252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.22,
        "deltagerr": 4.32,
        "formula": "C15H26O",
        "id": "cpd34099",
        "inchikey": "OHFMYRJCMYNZKO-KUKPGQNJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "5-hydroxy-alpha-gurjunene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:0.28",
        "smiles": "CC1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H](C3(C)C)C12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-6-deoxy-L-gluco-heptose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-L-gluco-heptose",
            "MetaCyc: CPD-17419"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -671.46,
        "deltagerr": 3.71,
        "formula": "C17H25N5O16P2",
        "id": "cpd34100",
        "inchikey": "VDPAWTVPGFAPPP-OJJATVERSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.356,
        "name": "GDP-6-deoxy-L-gluco-heptose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.15;1:24:13.25;1:25:13.99;1:26:14.82;1:27:12.59;1:28:12.03;1:31:3.18;1:33:1.73",
        "pkb": "1:24:-3.62;1:25:-3.67;1:26:-3.68;1:27:-3.85;1:28:-3.96",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CCO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2Z,4E-alpha-ionylideneethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 2Z,4E-alpha-ionylideneethane",
            "MetaCyc: CPD-20099"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.24,
        "deltagerr": 1.61,
        "formula": "C15H24",
        "id": "cpd34101",
        "inchikey": "IWKFTSBVCOXJTI-GORXRUJGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "2Z,4E-alpha-ionylideneethane",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-mycosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-mycosamine",
            "MetaCyc: CPD-17206"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -601.6,
        "deltagerr": 3.66,
        "formula": "C16H25N6O14P2",
        "id": "cpd34102",
        "inchikey": "NTKQEVHDGWNXHS-XSAUJSTBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.353,
        "name": "GDP-mycosamine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.19;1:23:14.16;1:24:13.56;1:25:12.85;1:26:12.26;1:29:3.18;1:31:1.73",
        "pkb": "1:17:9.08;1:23:-3.44;1:24:-3.67;1:25:-3.79;1:26:-3.85",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([NH3+])[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside C-Y",
        "abstract_compound": null,
        "aliases": [
            "Name: ginsenoside C-Y",
            "MetaCyc: CPD-15457"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -353.5,
        "deltagerr": 10.24,
        "formula": "C41H70O12",
        "id": "cpd34103",
        "inchikey": "YNBYFOIDLBTOMW-MOBYHOAZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 754.997,
        "name": "ginsenoside C-Y",
        "notes": [
            "GC"
        ],
        "pka": "1:42:15.31;1:43:13.58;1:44:19.49;1:45:14.38;1:46:13.06;1:47:14.83;1:48:12.46;1:49:11.93",
        "pkb": "1:42:-2.84;1:43:-3.53;1:44:-0.84;1:45:-3.67;1:46:-3.65;1:47:-3.68;1:48:-3.95;1:49:-3.95",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-phenylchromene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-phenylchromene",
            "MetaCyc: CPD-15823"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 151.25,
        "deltagerr": 1.68,
        "formula": "C15H12O",
        "id": "cpd34104",
        "inchikey": "FVLQEFBCRZSAQO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.259,
        "name": "4-phenylchromene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:16:-4.88",
        "smiles": "C1=C(c2ccccc2)c2ccccc2OC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C32 beta-D-mannosyl phosphomycoketide",
        "abstract_compound": null,
        "aliases": [
            "Name: C32 beta-D-mannosyl phosphomycoketide; beta-D-mannosyl C32-phosphomycoketide",
            "MetaCyc: CPD-18603"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -373.26,
        "deltagerr": 2.68,
        "formula": "C38H76O9P",
        "id": "cpd34105",
        "inchikey": "BWDAWKXFHWFXEQ-PWFMBWIDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.987,
        "name": "C32 beta-D-mannosyl phosphomycoketide",
        "notes": [
            "GC"
        ],
        "pka": "1:39:15.03;1:40:13.20;1:41:14.42;1:42:12.21;1:44:1.62",
        "pkb": "1:39:-2.98;1:40:-3.65;1:41:-3.68;1:42:-3.96;1:46:-4.40",
        "smiles": "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-beta-hydroxyglycyrrhetinate",
        "abstract_compound": null,
        "aliases": [
            "Name: enoxolone; glycyrrhetin; uralenic acid",
            "MetaCyc: CPD-14483"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -116.6,
        "deltagerr": 12.64,
        "formula": "C30H45O4",
        "id": "cpd34106",
        "inchikey": "MPDGHEJMBKOTSU-VOPRYAMFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 469.683,
        "name": "3-beta-hydroxyglycyrrhetinate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:18.62;1:32:19.49;1:34:4.44",
        "pkb": "1:31:-5.10;1:32:-0.84",
        "smiles": "CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-keto-5-phospho-3-cis-pentenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-keto-5-phospho-3-cis-pentenoate",
            "MetaCyc: CPD-16793"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -240.43,
        "deltagerr": 1.74,
        "formula": "C5H5O6P",
        "id": "cpd34107",
        "inchikey": "VWRVDHFDQXZMSP-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.065,
        "name": "2-keto-5-phospho-3-cis-pentenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:3.09;1:9:8.37;1:10:1.72",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)/C=C\\CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quercetin 3-O-(6\"-O-feruloyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: quercetin 3-O-(6\"-O-feruloyl)-glucoside",
            "MetaCyc: CPD-14979"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -382.84,
        "deltagerr": 4.25,
        "formula": "C31H27O15",
        "id": "cpd34108",
        "inchikey": "PSBFVXDMNYDZMV-SMTCTBLTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 640.553,
        "name": "quercetin 3-O-(6\"-O-feruloyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:6.37;1:33:8.63;1:34:9.89;1:35:11.84;1:36:7.87;1:38:13.24;1:40:14.74;1:41:12.42",
        "pkb": "1:32:-7.70;1:33:-6.74;1:34:-5.09;1:35:-6.32;1:36:-6.40;1:38:-3.65;1:40:-3.68;1:41:-3.95",
        "smiles": "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulfachloropyridazine",
        "abstract_compound": null,
        "aliases": [
            "Name: sulfachloropyridazine",
            "MetaCyc: CPD-21029"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H8ClN4O2S",
        "id": "cpd34109",
        "inchikey": "LUOZYWWASQSXMJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.72,
        "name": "sulfachloropyridazine",
        "notes": [
            "GC"
        ],
        "pka": "1:15:6.60",
        "pkb": "1:12:2.02;1:13:-2.09",
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3-O-(3\",6\"-O-di-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 3-O-(3\",6\"-O-di-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14982"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -340.98,
        "deltagerr": 4.74,
        "formula": "C39H31O15",
        "id": "cpd34110",
        "inchikey": "NFSCOXCDAAETPI-WSLAOOLZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 740.673,
        "name": "kaempferol 3-O-(3\",6\"-O-di-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:40:9.74;1:41:9.19;1:42:8.54;1:43:6.37;1:44:7.85;1:47:13.20;1:49:12.25",
        "pkb": "1:40:-5.95;1:41:-5.95;1:42:-6.41;1:43:-7.70;1:44:-6.40;1:47:-3.66;1:49:-3.97;1:52:-4.40",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mycosporine-glycine-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: mycosporine-glycine-alanine",
            "MetaCyc: CPD-18784"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -181.04,
        "deltagerr": 4.08,
        "formula": "C13H18N2O7",
        "id": "cpd34111",
        "inchikey": "UEJOFXGVYHZSGN-ZYQCRQONSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.294,
        "name": "mycosporine-glycine-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.29;1:18:3.91;1:20:1.80;1:21:13.66",
        "pkb": "1:15:6.37;1:16:-3.08;1:21:-3.34",
        "smiles": "COC1=C(NCC(=O)[O-])C[C@@](O)(CO)C/C1=N\\[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3,4-dihydroxybutanal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3,4-dihydroxybutanal; D-3,4-dihydroxybutanal",
            "MetaCyc: CPD0-2582"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.08,
        "deltagerr": 0.38,
        "formula": "C4H8O3",
        "id": "cpd34112",
        "inchikey": "CQSYGAZTCJHVFE-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.105,
        "name": "(3R)-3,4-dihydroxybutanal",
        "notes": [
            "GC"
        ],
        "pka": "1:1:17.10;1:6:15.68;1:7:14.15",
        "pkb": "1:5:-7.00;1:6:-2.94;1:7:-3.10",
        "smiles": "O=CC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,2'-dihydroxy-4',5'-methylenedioxyisoflavan",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,2'-dihydroxy-4',5'-methylenedioxyisoflavan",
            "MetaCyc: CPD-17502"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -36.45,
        "deltagerr": 3.18,
        "formula": "C16H14O5",
        "id": "cpd34113",
        "inchikey": "CSVCGRYSLOYOMZ-JTQLQIEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 286.284,
        "name": "7,2'-dihydroxy-4',5'-methylenedioxyisoflavan",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:9.61;1:18:10.27",
        "pkb": "1:17:-5.68;1:18:-5.43;1:19:-4.49;1:20:-5.03;1:21:-5.68",
        "smiles": "Oc1ccc2c(c1)OC[C@@H](c1cc3c(cc1O)OCO3)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-disulfanediyldipropannoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-disulfanediyldipropannoate; 3,3'-dithiodipropanoate; 3,3'-dithiodipropionate; 3,3'-dithiodipropionic acid",
            "MetaCyc: CPD-16586"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -73.44,
        "deltagerr": 1.64,
        "formula": "C6H8O4S2",
        "id": "cpd34114",
        "inchikey": "YCLSOMLVSHPPFV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.247,
        "name": "3,3'-disulfanediyldipropannoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:3.69;1:10:4.42",
        "pkb": "",
        "smiles": "O=C([O-])CCSSCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-perillyl aldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-perillyl aldehyde; (4S)-4-Isopropenyl-1-cyclohexen-1-carbaldehyde; (4S)-perillyl aldehyde; (S)-(-)-perillaldehyde; (S)-p-mentha-1,8-dien-7-al",
            "MetaCyc: CPD-20030"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 141.94,
        "deltagerr": 1.57,
        "formula": "C10H14O",
        "id": "cpd34115",
        "inchikey": "RUMOYJJNUMEFDD-SNVBAGLBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.22,
        "name": "(-)-perillyl aldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.33",
        "smiles": "C=C(C)[C@@H]1CC=C(C=O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(Z)-methyl(oxido)(1-phenylpropan-2-ylidene)azanium",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-methyl(oxido)(1-phenylpropan-2-ylidene)azanium",
            "MetaCyc: CPD-20962"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H13NO",
        "id": "cpd34116",
        "inchikey": "SHDIBBHPJOKRNX-LUAWRHEFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.219,
        "name": "(Z)-methyl(oxido)(1-phenylpropan-2-ylidene)azanium",
        "notes": [
            "GC"
        ],
        "pka": "1:12:1.41",
        "pkb": "",
        "smiles": "C/C(Cc1ccccc1)=[N+](\\C)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-carboxy-2-methyl-3-oxopentanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-carboxy-2-methyl-3-oxopentanoyl-CoA",
            "MetaCyc: CPD-21420"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -889.01,
        "deltagerr": 3.61,
        "formula": "C28H39N7O20P3S",
        "id": "cpd34117",
        "inchikey": "UWOOJOPCLUWMNB-UPARZHAISA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 918.632,
        "name": "5-carboxy-2-methyl-3-oxopentanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:38:4.07;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.21",
        "pkb": "1:32:4.94;1:33:-7.46;1:34:-1.06",
        "smiles": "CC(C(=O)CCC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 3-lauroyl-4-isovaleroyl-3'-isobutyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 3-lauroyl-4-isovaleroyl-3'-isobutyrate",
            "MetaCyc: CPD-19131"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.83,
        "deltagerr": 2.22,
        "formula": "C33H58O14",
        "id": "cpd34118",
        "inchikey": "BBEFLKRIFVIFJA-JLHPCIOUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 678.813,
        "name": "sucrose 3-lauroyl-4-isovaleroyl-3'-isobutyrate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:14.96;1:35:14.39;1:36:13.57;1:39:12.91;1:40:12.21",
        "pkb": "1:34:-2.98;1:35:-2.98;1:36:-3.46;1:39:-3.70;1:40:-3.97;1:42:-3.98;1:46:-4.60;1:47:-5.35",
        "smiles": "CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2E,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2E,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate",
            "MetaCyc: CPD-17551"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -112.99,
        "deltagerr": 3.28,
        "formula": "C9H9O5",
        "id": "cpd34119",
        "inchikey": "AWPQUULTGMQXTH-UXOMXHMNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.167,
        "name": "3-[(2E,5R)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:14.09;1:12:2.87",
        "pkb": "1:10:-3.20;1:14:-4.25",
        "smiles": "O=C([O-])C(=O)/C=C1\\CC[C@@H](O)[C@@H]2O[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-fructopyranose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-fructopyranose 1-phosphate",
            "MetaCyc: CPD-16156"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.18,
        "deltagerr": 0.45,
        "formula": "C6H11O9P",
        "id": "cpd34120",
        "inchikey": "HXRNACQBNUPKDX-ZXXMMSQZSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "alpha-D-fructopyranose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.63;1:8:14.92;1:9:12.65;1:10:10.30;1:11:1.16;1:13:6.19",
        "pkb": "1:7:-3.53;1:8:-3.68;1:9:-4.03;1:10:-4.88;1:14:-4.38",
        "smiles": "O=P([O-])([O-])OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pinobanksin 7-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pinobanksin 7-O-glucoside; pinobanksin 7-glucoside",
            "MetaCyc: CPD-14973"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -108.57,
        "deltagerr": 2.07,
        "formula": "C21H22O10",
        "id": "cpd34121",
        "inchikey": "VJHFYCIZYFWLSS-JUIPTLLLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.399,
        "name": "pinobanksin 7-O-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.03;1:23:8.51;1:24:13.24;1:26:14.42;1:27:11.92;1:28:12.47",
        "pkb": "1:22:-2.98;1:23:-5.13;1:24:-3.65;1:26:-3.68;1:27:-4.05;1:28:-3.95;1:31:-4.40",
        "smiles": "O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccccc2)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dioxoheptanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dioxoheptanedioate",
            "MetaCyc: CPD-19214"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -158.26,
        "deltagerr": 0.52,
        "formula": "C7H6O6",
        "id": "cpd34122",
        "inchikey": "MQVNXXMEUPWJJI-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 186.121,
        "name": "3,5-dioxoheptanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:9.44;1:2:16.84;1:3:17.55;1:10:3.28;1:12:4.00",
        "pkb": "1:8:-7.38;1:9:-8.35",
        "smiles": "O=C([O-])CC(=O)CC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "leucomelone",
        "abstract_compound": null,
        "aliases": [
            "Name: leucomelone",
            "MetaCyc: CPD-14620"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -158.78,
        "deltagerr": 2.94,
        "formula": "C18H11O7",
        "id": "cpd34123",
        "inchikey": "PNLQLFIVEMDDQE-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.289,
        "name": "leucomelone",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.00;1:20:12.41;1:21:9.73;1:22:8.23;1:25:4.69",
        "pkb": "1:19:-6.40;1:20:-6.73;1:21:-6.71;1:22:-5.54;1:25:-5.55",
        "smiles": "O=C1C(O)=C(c2ccc(O)cc2)C(=O)C([O-])=C1c1ccc(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-D-glucono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-D-glucono-1,5-lactone",
            "MetaCyc: CPD-19841"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.11,
        "deltagerr": 0.51,
        "formula": "C6H10O5",
        "id": "cpd34124",
        "inchikey": "DBXNZGWNBVNDSO-KODRXGBYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.142,
        "name": "2-deoxy-D-glucono-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.03;1:8:14.41;1:10:13.03",
        "pkb": "1:7:-2.99;1:8:-3.30;1:9:-7.08;1:10:-3.63",
        "smiles": "O=C1C[C@@H](O)[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C8-beta-glucuronosyl-bilirubin-IX alpha",
        "abstract_compound": null,
        "aliases": [
            "Name: C8-beta-glucuronosyl-bilirubin-IX alpha; bilirubin glucuronoside (C8 isomer); bilirubin monoglucuronide (C8 isomer)",
            "MetaCyc: CPD-20932"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -215.36,
        "deltagerr": 7.32,
        "formula": "C39H42N4O12",
        "id": "cpd34125",
        "inchikey": "QLJNQGIWNAYLCS-BSQFLWIKSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.78,
        "name": "C8-beta-glucuronosyl-bilirubin-IX alpha",
        "notes": [
            "GC"
        ],
        "pka": "1:35:19.63;1:42:11.13;1:43:10.64;1:45:4.35;1:47:12.91;1:48:13.59;1:51:3.24;1:53:11.62",
        "pkb": "1:47:-3.75;1:48:-3.96;1:53:-4.40",
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@H]3[C@H](O)[C@@H](C(=O)[O-])O[C@@H](O)[C@@H]3O)c(CCC(=O)[O-])c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mannopeptimycin",
        "abstract_compound": null,
        "aliases": [
            "Name: mannopeptimycin",
            "MetaCyc: CPD-15346"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C58H86N12O26",
        "id": "cpd34126",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1367.382,
        "name": "mannopeptimycin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:11.58;1:64:11.05;1:65:10.33;1:67:12.24;1:68:10.67;1:69:8.59",
        "pkb": "1:62:9.96;1:63:9.41",
        "smiles": "CC(C)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](CO)O[C@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5C[NH+]=C(N)N5[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5C[NH+]=C(N)N5)NC4=O)cc3)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carbonyl]-L-threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carbonyl]-L-threonine; delta-tabtoxin; isotabtoxin",
            "MetaCyc: CPD-20752"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.21,
        "deltagerr": 1.19,
        "formula": "C11H19N3O6",
        "id": "cpd34127",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.288,
        "name": "N-[(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carbonyl]-L-threonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:10.87;1:14:12.43;1:15:14.92;1:18:3.26;1:20:13.25",
        "pkb": "1:12:8.53;1:15:-2.95;1:16:-4.00;1:20:-3.91",
        "smiles": "C[C@@H](O)[C@H](NC(=O)[C@@H]1CC[C@](O)(C[NH3+])C(=O)N1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nocamycin II",
        "abstract_compound": null,
        "aliases": [
            "Name: nocamycin II",
            "MetaCyc: CPD-18223"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H34NO9",
        "id": "cpd34128",
        "inchikey": "XTFVSJHOEQKCEP-SEBXKRPUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 505.564,
        "name": "nocamycin II",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.65;1:27:11.73;1:28:5.29;1:29:13.95",
        "pkb": "1:28:-6.26;1:29:-3.20;1:31:-1.69;1:34:-3.86;1:35:-4.43;1:36:-5.08",
        "smiles": "COC(=O)C1[C@@H](C)O[C@@]2(C)C[C@@H](O)C3OC12O[C@H]([C@H](C)/C=C(C)/C=C/C([O-])=C1\\C(=O)CNC1=O)[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-(+)-asterisca-2(9),6-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-(+)-asterisca-2(9),6-diene",
            "MetaCyc: CPD-20081"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 70.55,
        "deltagerr": 2.47,
        "formula": "C15H24",
        "id": "cpd34129",
        "inchikey": "CXGSNSSJAGLQTG-DSDFTUOUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "(3S)-(+)-asterisca-2(9),6-diene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C/CC[C@H](C)C2=C(C1)CC(C)(C)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy-(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy-(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA; (3R)-hydroxy-auricoloyl-CoA",
            "MetaCyc: CPD-17402"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -140.06,
        "deltagerr": 2.76,
        "formula": "C41H66N7O19P3S",
        "id": "cpd34130",
        "inchikey": "XTSCLYCOOJHTTR-KTFRUSDTSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1085.989,
        "name": "(3R)-hydroxy-(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:12.61;1:56:0.92;1:58:5.94;1:59:0.83;1:61:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:53:-3.87",
        "smiles": "CC/C=C\\CC[C@@H](O)C/C=C\\CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "soyasapogenol A 3-O-beta-glucuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: soyasapogenol A 3-O-beta-glucuronate",
            "MetaCyc: CPD-15186"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -319.93,
        "deltagerr": 12.77,
        "formula": "C36H57O10",
        "id": "cpd34131",
        "inchikey": "CZJIMKNMPZTDKL-KYCUXGCASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 649.84,
        "name": "soyasapogenol A 3-O-beta-glucuronate",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:26:19.81;1:37:14.89;1:38:14.44;1:39:13.08;1:40:12.20;1:41:15.38;1:42:13.63;1:43:3.52",
        "pkb": "1:37:-2.79;1:38:-3.69;1:39:-3.73;1:40:-3.95;1:41:-3.34;1:42:-3.35",
        "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desmethylbassianin",
        "abstract_compound": null,
        "aliases": [
            "Name: desmethylbassianin",
            "MetaCyc: CPD-17133"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.05,
        "deltagerr": 3.01,
        "formula": "C22H22NO5",
        "id": "cpd34132",
        "inchikey": "YMDWQXDSXRAAQW-WUJFNTSISA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.412,
        "name": "desmethylbassianin",
        "notes": [
            "GC"
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        "pka": "1:24:9.55;1:26:8.80;1:28:6.17",
        "pkb": "1:24:-5.98;1:25:-8.07;1:26:-4.82;1:28:-6.66",
        "smiles": "CCC(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn([O-])c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Oleuropein",
        "abstract_compound": null,
        "aliases": [
            "Name: oleuropein",
            "MetaCyc: CPD-17784"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -363.79,
        "deltagerr": 3.62,
        "formula": "C25H32O13",
        "id": "cpd34133",
        "inchikey": "RFWGABANNQMHMZ-PYQDGUMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.52,
        "name": "Oleuropein",
        "notes": [
            "GC"
        ],
        "pka": "1:14:18.31;1:26:15.03;1:27:12.09;1:28:9.28;1:30:13.32;1:31:14.42;1:32:12.72",
        "pkb": "1:26:-2.98;1:27:-6.29;1:28:-6.30;1:30:-3.65;1:31:-3.68;1:32:-3.95;1:37:-4.39",
        "smiles": "C/C=C1\\[C@H](CC(=O)OCCc2ccc(O)c(O)c2)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylphenyl adenosylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylphenyl adenosylcobamide; 4-methylphenyl-Cobeta-adenosylcobamide; p-cresolyl adenosylcobamide",
            "MetaCyc: CPD-20842"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 1541.544,
        "name": "4-methylphenyl adenosylcobamide",
        "notes": [
            "GC"
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        "pka": "1:72:14.70;1:80:12.11;1:82:1.81;1:103:13.96;1:104:12.71",
        "pkb": "1:72:-2.98;1:80:-3.98;1:99:3.94;1:100:-7.46;1:101:-1.05;1:103:-3.62;1:104:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@H](Oc8ccc(C)cc8)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-beta-barbatene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-beta-barbatene",
            "MetaCyc: CPD-20169"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H24",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "(-)-beta-barbatene",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@]2(C)C[C@@H]1[C@@]1(C)CCC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methotrexate tetra-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: methotrexate tetra-L-glutamate",
            "MetaCyc: CPD-21140"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -362.76,
        "deltagerr": 4.55,
        "formula": "C35H38N11O14",
        "id": "cpd34136",
        "inchikey": "UORBZCNWEGKEOP-CMOCDZPBSA-I",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 836.75,
        "name": "methotrexate tetra-L-glutamate",
        "notes": [
            "GC"
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        "pka": "1:40:14.14;1:41:13.58;1:50:4.44;1:53:3.59;1:55:3.96;1:57:3.24;1:59:2.82",
        "pkb": "1:44:1.64",
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-cyano-4-nitrophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-cyano-4-nitrophenol; 2-hydroxy-5-nitrobenzonitrile; 4-nitro 2-cyanophenol",
            "MetaCyc: CPD-17753"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H3N2O3",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.12,
        "name": "2-cyano-4-nitrophenol",
        "notes": [
            "GC"
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        "pka": "1:10:5.76",
        "pkb": "1:10:-7.44",
        "smiles": "N#Cc1cc([N+](=O)[O-])ccc1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kanamycin A 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: kanamycin A 2''-phosphate",
            "MetaCyc: CPD-18046"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -195.53,
        "deltagerr": 2.38,
        "formula": "C18H39N4O14P",
        "id": "cpd34138",
        "inchikey": "BYDMXKGWWVIYQK-RNYPGETLSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.498,
        "name": "kanamycin A 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:13.91;1:27:12.28;1:29:0.48;1:31:5.51",
        "pkb": "1:19:7.56;1:20:9.16;1:21:8.62;1:22:9.67;1:26:-3.68;1:27:-3.95",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP(=O)([O-])[O-])[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-benzoxazolinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-benzoxazolinone",
            "MetaCyc: CPD-19393"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -45.86,
        "deltagerr": 1.68,
        "formula": "C7H5NO2",
        "id": "cpd34139",
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        "mass": 135.122,
        "name": "2-benzoxazolinone",
        "notes": [
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        ],
        "pka": "1:8:9.48",
        "pkb": "1:8:-2.00",
        "smiles": "O=c1[nH]c2ccccc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-beta-hydroxy-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-beta-hydroxy-L-tryptophan",
            "MetaCyc: CPD-18538"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.97,
        "deltagerr": 1.02,
        "formula": "C11H12N2O3",
        "id": "cpd34140",
        "inchikey": "ITFHGBKXKUVKBW-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.227,
        "name": "(S)-beta-hydroxy-L-tryptophan",
        "notes": [
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            "EQU"
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        "pka": "1:13:16.20;1:14:13.99;1:15:2.30",
        "pkb": "1:12:8.83;1:14:-3.36",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](O)c1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-N-acetylardeemin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-N-acetylardeemin",
            "MetaCyc: CPD-16986"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.36,
        "deltagerr": 5.12,
        "formula": "C28H28N4O3",
        "id": "cpd34141",
        "inchikey": "XTLQWSBGQKPGCF-DTCQQCFZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.554,
        "name": "5-N-acetylardeemin",
        "notes": [
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        ],
        "pka": "1:16:17.06",
        "pkb": "1:29:4.73;1:33:-2.95;1:34:-5.64",
        "smiles": "C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3C1N(C(C)=O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10bS, 4aR)-normaritidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (10bS, 4aR)-normaritidine",
            "MetaCyc: CPD-19445"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO3",
        "id": "cpd34142",
        "inchikey": "TZTBAJFJEZRQCV-IUIKQTSFSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.331,
        "name": "(10bS, 4aR)-normaritidine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.85;1:19:9.84",
        "pkb": "1:17:8.45;1:18:-2.87;1:19:-5.11;1:20:-5.41",
        "smiles": "COc1cc2c(cc1O)C[N@@H+]1CC[C@]23C=C[C@H](O)C[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13beta-epoxy-beta-amyrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13beta-epoxy-beta-amyrin",
            "MetaCyc: CPD-16620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C30H50O2",
        "id": "cpd34143",
        "inchikey": "FEICVHTUVUPNSC-BSSSUIKASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "12,13beta-epoxy-beta-amyrin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.49",
        "pkb": "1:31:-0.83;1:32:-4.23",
        "smiles": "CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "archaetidylglycerol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: archaetidylglycerol phosphate",
            "MetaCyc: CPD-17764"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -345.08,
        "deltagerr": 4.29,
        "formula": "C46H77O11P2",
        "id": "cpd34144",
        "inchikey": "WUTGTEBDFLXELE-FJPWGQKQSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 868.055,
        "name": "archaetidylglycerol phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:47:13.70;1:49:1.35;1:50:6.53;1:51:2.04",
        "pkb": "1:47:-3.41;1:53:-3.89;1:54:-4.53",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])OC[C@H](O)COP(=O)([O-])[O-])OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-methylheptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-methylheptanoyl-CoA",
            "MetaCyc: CPD-20280"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -777.92,
        "deltagerr": 3.62,
        "formula": "C29H46N7O17P3S",
        "id": "cpd34145",
        "inchikey": "UDIJJOPTGLOQOK-CECATXLMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 889.7,
        "name": "6-methylheptanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:39:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:39:-3.87",
        "smiles": "CC(C)CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ground state (2E,5E)-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxohexa-2,5-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: ground state (2E,5E)-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxohexa-2,5-dienoate; ground state fungal oxyluciferin",
            "MetaCyc: CPD-20618"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -155.73,
        "deltagerr": 1.62,
        "formula": "C12H9O6",
        "id": "cpd34146",
        "inchikey": "IQCMUVAMSBTUJE-KFSGTSSPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.199,
        "name": "ground state (2E,5E)-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxohexa-2,5-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:8.91;1:15:12.48;1:16:9.76;1:18:1.82",
        "pkb": "1:13:-7.68;1:14:-6.68;1:15:-6.30;1:16:-5.88",
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)/C=C(/O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-aza-24-methylene-8,14-cholestadiene-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-aza-24-methylene-8,14-cholestadiene-3beta-ol; 15-azasterol",
            "MetaCyc: CPD-19567"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 58.52,
        "deltagerr": 7.2,
        "formula": "C28H46NO",
        "id": "cpd34147",
        "inchikey": "JZFNKAMRJSGWIF-GQECOPKMSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 411.67,
        "name": "15-aza-24-methylene-8,14-cholestadiene-3beta-ol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:18.36",
        "pkb": "1:29:8.88;1:30:-1.36",
        "smiles": "C=C(CCC(C)C1CC[NH+]=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4'-dihydroxy-4-keto-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4'-dihydroxy-4-keto-beta,beta-carotene; 3,4'-dihydroxyechinenone",
            "MetaCyc: CPD-20428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 123.01,
        "deltagerr": 6.04,
        "formula": "C40H54O3",
        "id": "cpd34148",
        "inchikey": "CCPLINBVPZXDFY-ROKXECAJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.865,
        "name": "3,4'-dihydroxy-4-keto-beta,beta-carotene",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.18;1:42:13.37",
        "pkb": "1:41:-1.41;1:42:-3.51;1:43:-5.49",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)CCC2(C)C)C(C)(C)CC(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[peptidyl-carrier protein] group",
        "abstract_compound": null,
        "aliases": [
            "Name: [peptidyl-carrier protein] group; peptidyl-carrier protein",
            "MetaCyc: Peptidyl-Carrier-Protein-Group"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34149",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[peptidyl-carrier protein] group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7,3',4'-tetramethylquercetin 2'-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,3',4'-tetramethylquercetin 2'-O-beta-D-glucoside",
            "MetaCyc: CPD-14859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -325.14,
        "deltagerr": 3.94,
        "formula": "C25H28O13",
        "id": "cpd34150",
        "inchikey": "PMAJLEYACVZCSG-KHFODKEQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.488,
        "name": "3,7,3',4'-tetramethylquercetin 2'-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:15.03;1:27:7.16;1:28:13.20;1:30:14.42;1:31:12.20",
        "pkb": "1:26:-2.98;1:27:-6.45;1:28:-3.65;1:30:-3.68;1:31:-3.95;1:32:-4.74;1:33:-5.25;1:37:-4.18",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-1-acetylazetidine-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-1-acetylazetidine-2-carboxylate",
            "MetaCyc: CPD-20943"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -96.15,
        "deltagerr": 0.92,
        "formula": "C6H8NO3",
        "id": "cpd34151",
        "inchikey": "KGMNLCHUEVFDHL-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.134,
        "name": "(2S)-1-acetylazetidine-2-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.77",
        "pkb": "1:8:-1.99",
        "smiles": "CC(=O)N1CC[C@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-D-alpha-D-octose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-D-alpha-D-octose; GDP-D-erythro-alpha-D-gluco-octose",
            "MetaCyc: CPD-17019"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -745.92,
        "deltagerr": 3.77,
        "formula": "C18H27N5O18P2",
        "id": "cpd34152",
        "inchikey": "LGMICPKJPOWWCA-VACAEPSSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 663.381,
        "name": "GDP-D-alpha-D-octose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:10.15;1:27:13.98;1:28:14.80;1:29:13.21;1:30:12.58;1:31:12.02;1:34:3.18;1:36:1.73",
        "pkb": "1:27:-3.67;1:28:-3.68;1:29:-3.65;1:30:-3.85;1:31:-3.96",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC([C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ochrobactin B",
        "abstract_compound": null,
        "aliases": [
            "Name: ochrobactin B",
            "MetaCyc: CPD-21040"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -405.13,
        "deltagerr": 3.64,
        "formula": "C36H59N4O13",
        "id": "cpd34153",
        "inchikey": "KZEACDXUQDXNBD-DSWUTSPRSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 755.881,
        "name": "ochrobactin B",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.44;1:38:13.89;1:46:2.98;1:48:3.49;1:50:4.01;1:51:13.19;1:52:8.25;1:53:8.96",
        "pkb": "1:51:-4.15;1:52:-5.69;1:53:-5.50",
        "smiles": "CCCCCCC/C=C/C(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)CCCCCCC)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(6-hydroxy-pyridin-3-yl)-4-oxobutanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(6-hydroxy-pyridin-3-yl)-4-oxobutanal; 6-hydroxy-3-succinoylsemialdehyde-pyridine",
            "MetaCyc: CPD-17782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.02,
        "deltagerr": 0.72,
        "formula": "C9H9NO3",
        "id": "cpd34154",
        "inchikey": "CLDKMYXGLSOTMG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.175,
        "name": "4-(6-hydroxy-pyridin-3-yl)-4-oxobutanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.82;1:2:15.51;1:13:9.59",
        "pkb": "1:10:2.05;1:11:-6.96;1:12:-9.25;1:13:-8.02",
        "smiles": "O=CCCC(=O)c1ccc(O)nc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-ibuprofenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-ibuprofenoyl-CoA",
            "MetaCyc: CPD-19078"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -261.83,
        "deltagerr": 2.29,
        "formula": "C34H48N7O17P3S",
        "id": "cpd34155",
        "inchikey": "ZWOQHSZKILPKKA-NGSKWOHTSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 951.771,
        "name": "(2R)-ibuprofenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:43:-3.87",
        "smiles": "CC(C)Cc1ccc([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "andrimid",
        "abstract_compound": null,
        "aliases": [
            "Name: andrimid",
            "MetaCyc: CPD-14670"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 243.97,
        "deltagerr": 2.66,
        "formula": "C27H33N3O5",
        "id": "cpd34156",
        "inchikey": "OHDXGZAYYBMHCY-QSUIEZAASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.575,
        "name": "andrimid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:7.81;1:28:15.37;1:29:13.52;1:30:12.43",
        "pkb": "1:31:-0.35;1:32:-1.60",
        "smiles": "C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-7,10-diketo-3-O-methyl-pre-bikaverin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-7,10-diketo-3-O-methyl-pre-bikaverin; norbikaverin",
            "MetaCyc: CPD-18212"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -184.06,
        "deltagerr": 4.46,
        "formula": "C19H11O8",
        "id": "cpd34157",
        "inchikey": "WHMNETKWDHZROP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.291,
        "name": "6-hydroxy-7,10-diketo-3-O-methyl-pre-bikaverin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:4.19;1:24:9.40;1:25:7.62",
        "pkb": "1:20:-7.53;1:21:-5.90;1:22:-9.69;1:23:-8.21;1:24:-5.98;1:25:-5.99;1:26:-4.91;1:27:-3.78",
        "smiles": "COc1cc(C)c2c(=O)c3c(O)c4c(c(O)c3oc2c1)C(=O)C([O-])=CC4=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans-6-trans-tridecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans-6-trans-tridecadienoyl-CoA; 2E, 6E-tridecadienoyl-CoA",
            "MetaCyc: CPD-15675"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -211.47,
        "deltagerr": 2.51,
        "formula": "C34H52N7O17P3S",
        "id": "cpd34158",
        "inchikey": "OOSDLBAXVXKFIB-BJBRNGJVSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 955.803,
        "name": "2-trans-6-trans-tridecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:44:-3.87",
        "smiles": "CCCCCC/C=C/CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(dihydroxymethyl)furan",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(dihydroxymethyl)furan",
            "MetaCyc: CPD-17104"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -79.39,
        "deltagerr": 1.39,
        "formula": "C5H6O3",
        "id": "cpd34159",
        "inchikey": "IZWIQVOZAJLLOH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 114.101,
        "name": "2-(dihydroxymethyl)furan",
        "notes": [
            "GC"
        ],
        "pka": "1:6:10.54;1:7:12.58",
        "pkb": "1:6:-4.62;1:7:-4.62;1:8:-2.97",
        "smiles": "OC(O)c1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4',4'-trihydroxy-4-keto-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4',4'-trihydroxy-4-keto-beta,beta-carotene; 3,4',4'-trihydroxyechinenone",
            "MetaCyc: CPD-20429"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.84,
        "deltagerr": 6.11,
        "formula": "C40H54O4",
        "id": "cpd34160",
        "inchikey": "PXWOXJLHXFRHEW-ROKXECAJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 598.864,
        "name": "3,4',4'-trihydroxy-4-keto-beta,beta-carotene",
        "notes": [
            "GC"
        ],
        "pka": "1:41:13.65;1:43:11.41;1:44:13.06",
        "pkb": "1:41:-3.51;1:42:-5.49;1:43:-4.24;1:44:-4.24",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)(O)CCC2(C)C)C(C)(C)CC(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-oxo-delta-bilirubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-oxo-delta-bilirubin; 3,7-bis(2-carboxyethyl)-2,8,12,17-tetramethyl-13,18-divinylbiladiene-ac-1,10,19(21H,24H)-trione; delta-staphylobilin",
            "MetaCyc: CPD-15534"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -36.28,
        "deltagerr": 7.21,
        "formula": "C33H32N4O7",
        "id": "cpd34161",
        "inchikey": "PKYGGJJSPHKEPX-GRMGBYEUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.638,
        "name": "10-oxo-delta-bilirubin",
        "notes": [
            "GC"
        ],
        "pka": "1:34:15.07;1:35:14.18;1:36:10.89;1:37:11.57;1:39:3.69;1:41:4.31",
        "pkb": "1:43:-3.31;1:44:-2.70",
        "smiles": "C=CC1=C(C)C(=O)N/C1=C/c1[nH]c(C(=O)c2[nH]c(/C=C3/NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)c(C=C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate",
            "MetaCyc: CPD-20717"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -277.36,
        "deltagerr": 3.39,
        "formula": "C14H6O9",
        "id": "cpd34162",
        "inchikey": "FLZGFQFYDGHWLR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 319.204,
        "name": "3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:8.77;1:16:7.92;1:17:13.65;1:18:13.03;1:19:7.05;1:21:3.45",
        "pkb": "1:15:-7.26;1:16:-7.61;1:17:-6.73;1:18:-4.79;1:19:-7.38;1:22:-7.07",
        "smiles": "O=C([O-])c1cc(O)c(O)c2oc(=O)c3cc(O)c(O)c([O-])c3c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "carfilzomib",
        "abstract_compound": null,
        "aliases": [
            "Name: carfilzomib",
            "MetaCyc: CPD-15327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 474.52,
        "deltagerr": 3.8,
        "formula": "C40H57N5O7",
        "id": "cpd34163",
        "inchikey": "BLMPQMFVWMYDKT-NZTKNTHTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 719.92,
        "name": "carfilzomib",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.84;1:42:13.36;1:43:11.91;1:44:12.40",
        "pkb": "1:45:4.96;1:46:-3.15;1:49:-3.71;1:50:-4.47",
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Asp-Phe",
        "abstract_compound": null,
        "aliases": [
            "Name: Asp-Phe; L-aspartyl-L-phenylalanine",
            "MetaCyc: CPD-20351"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -14.43,
        "deltagerr": 0.85,
        "formula": "C13H15N2O5",
        "id": "cpd34164",
        "inchikey": "YZQCXOFQZKCETR-UWVGGRQHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 279.272,
        "name": "Asp-Phe",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.37;1:16:3.17;1:19:3.86",
        "pkb": "1:14:8.53;1:18:-5.05",
        "smiles": "[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ergosta-7,25(27)-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: ergosta-7,25(27)-dienol",
            "MetaCyc: CPD-14892"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.52,
        "deltagerr": 6.92,
        "formula": "C28H46O",
        "id": "cpd34165",
        "inchikey": "ALAYAXMTAIVXMW-ZRKHGVCBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.671,
        "name": "ergosta-7,25(27)-dienol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:18.36",
        "pkb": "1:29:-1.33",
        "smiles": "C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-galactose; 4-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-galactosamine; 4-deoxy-beta-D-gluc-4-enuronosyl-(1,4)-N-acetyl-D-galactosamine; 4-deoxy-delta4,5-beta-D-GlcAp-(1->4)-beta-D-GalNAc",
            "MetaCyc: CPD-17755"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -174.34,
        "deltagerr": 1.04,
        "formula": "C14H20NO11",
        "id": "cpd34166",
        "inchikey": "URUDPLVSVSVLMS-SQXQUMBFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.312,
        "name": "4-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-galactose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.04;1:16:14.85;1:18:14.29;1:19:12.33;1:20:13.58;1:22:3.07;1:23:11.52",
        "pkb": "1:16:-2.98;1:17:-1.57;1:18:-3.45;1:19:-3.95;1:20:-3.52;1:23:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirate",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirate; mupiric acid",
            "MetaCyc: CPD-21456"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -93.09,
        "deltagerr": 0.77,
        "formula": "C10H17O3",
        "id": "cpd34167",
        "inchikey": "QHHZGNNESYZNSV-HKMLNRKSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.242,
        "name": "mupirate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.20;1:12:4.88",
        "pkb": "1:11:-1.40",
        "smiles": "C[C@@H](C/C=C/[C@@H](C)[C@H](C)O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-N-formyl-beta-hydroxy-L-kynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-N-formyl-beta-hydroxy-L-kynurenine",
            "MetaCyc: CPD-18539"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -26.62,
        "deltagerr": 1.31,
        "formula": "C11H12N2O5",
        "id": "cpd34168",
        "inchikey": "GADDUKLGJYJXSL-WCBMZHEXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.226,
        "name": "(R)-N-formyl-beta-hydroxy-L-kynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.01;1:16:12.71;1:17:1.52",
        "pkb": "1:12:8.42;1:14:-4.52;1:15:-8.73;1:16:-3.91",
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](O)C(=O)c1ccccc1NC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "syringomycin E",
        "abstract_compound": null,
        "aliases": [
            "Name: syringomycin E",
            "MetaCyc: CPD-14764"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -462.99,
        "deltagerr": 7.24,
        "formula": "C53H87ClN14O17",
        "id": "cpd34169",
        "inchikey": "YMFYPHGOLKNWQN-WMJMADPPSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1227.807,
        "name": "syringomycin E",
        "notes": [
            "GC"
        ],
        "pka": "1:60:12.86;1:66:11.76;1:67:11.31;1:68:12.35;1:82:3.23",
        "pkb": "1:55:9.23;1:56:9.80;1:59:10.72",
        "smiles": "CC/C=C1\\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@@H](C(O)C(=O)[O-])NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-epoxy-1,2-dihydronaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-epoxy-1,2-dihydronaphthalene; naphthalene 1,2-epoxide; naphthalene 1,2-oxide",
            "MetaCyc: CPD-20311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.36,
        "deltagerr": 2.83,
        "formula": "C10H8O",
        "id": "cpd34170",
        "inchikey": "XQIJIALOJPIKGX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.173,
        "name": "1,2-epoxy-1,2-dihydronaphthalene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:11:-4.27",
        "smiles": "C1=CC2OC2c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C60 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C60 dolichol; dolichol-12",
            "MetaCyc: CPD-17844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1227.46,
        "deltagerr": 6.62,
        "formula": "C60H100O",
        "id": "cpd34171",
        "inchikey": "RNLNNUIEJWPQEC-WJMBIAOQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 837.449,
        "name": "C60 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:61:17.11",
        "pkb": "1:61:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-nipecotate",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-nipecotate; (-)-nipecotic acid; (-)-piperidine-3-carboxylic acid; (3R)-(-)-piperidine-3-carboxylic acid; (3R)-hexahydronicotinic acid; (3R)-piperidine-3-carboxylate; (R)-nipecotate; (R)-nipecotic acid",
            "MetaCyc: CPD-20799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.94,
        "deltagerr": 2.07,
        "formula": "C6H11NO2",
        "id": "cpd34172",
        "inchikey": "XJLSEXAGTJCILF-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.158,
        "name": "(-)-nipecotate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:3.79",
        "pkb": "1:7:10.24",
        "smiles": "O=C([O-])[C@@H]1CCC[NH2+]C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(L-leucyl-L-prolyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(L-leucyl-L-prolyl); cyclo(Leu-Pro)",
            "MetaCyc: CPD-20369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.12,
        "deltagerr": 1.8,
        "formula": "C11H18N2O2",
        "id": "cpd34173",
        "inchikey": "SZJNCZMRZAUNQT-IUCAKERBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.275,
        "name": "cyclo(L-leucyl-L-prolyl)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:19.21;1:12:11.47",
        "pkb": "1:14:-5.44;1:15:-3.39",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-rhodomycinone",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-rhodomycinone",
            "MetaCyc: CPD-15789"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.34,
        "deltagerr": 6.42,
        "formula": "C20H18O8",
        "id": "cpd34174",
        "inchikey": "XGUMQVUWZOLAQN-DXYQDPOISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 386.357,
        "name": "beta-rhodomycinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:8.05;1:22:14.17;1:25:10.47;1:26:8.81;1:27:13.05;1:28:14.87",
        "pkb": "1:21:-5.65;1:22:-3.32;1:23:-7.57;1:24:-8.41;1:25:-4.89;1:26:-4.89;1:27:-3.76;1:28:-3.43",
        "smiles": "CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,8Z,14Z)-(10R,11S,12S)-10-hydroxy-11,12-epoxyicosa-5,8,14-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,14Z)-(10R,11S,12S)-10-hydroxy-11,12-epoxyicosa-5,8,14-trienoate",
            "MetaCyc: CPD-15857"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 237.83,
        "deltagerr": 1.85,
        "formula": "C20H31O4",
        "id": "cpd34175",
        "inchikey": "DWNBPRRXEVJMPO-OANGEUSWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.462,
        "name": "(5Z,8Z,14Z)-(10R,11S,12S)-10-hydroxy-11,12-epoxyicosa-5,8,14-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.75;1:23:4.82",
        "pkb": "1:21:-3.35;1:24:-4.23",
        "smiles": "CCCCC/C=C\\C[C@@H]1O[C@H]1[C@H](O)/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-aceylpapaveroxine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-aceylpapaveroxine",
            "MetaCyc: CPD-14832"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -150.12,
        "deltagerr": 3.85,
        "formula": "C24H27NO8",
        "id": "cpd34176",
        "inchikey": "JUUOWVIBIPDOSQ-PSDZMVHGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.479,
        "name": "3-O-aceylpapaveroxine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:25:6.51;1:26:-7.86;1:27:-7.28;1:28:-4.67;1:29:-5.13;1:30:-6.33;1:31:-5.48;1:32:-5.85",
        "smiles": "COc1ccc(C(OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C=O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(18-hydroxyoleoyl)-2-lyso-phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(18-hydroxyoleoyl)-2-lyso-phosphatidate; 1-(18-hydroxyoleoyl)-sn-glycrol 3-phosphate",
            "MetaCyc: CPD-17372"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 34.73,
        "deltagerr": 1.55,
        "formula": "C21H39O8P",
        "id": "cpd34177",
        "inchikey": "GFJKJLHWWZXDAU-KXFGNQBASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.508,
        "name": "1-(18-hydroxyoleoyl)-2-lyso-phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:16.84;1:23:13.68;1:25:1.51;1:26:6.53",
        "pkb": "1:22:-1.99;1:23:-3.40;1:24:-7.04",
        "smiles": "O=C(CCCCCCC/C=C\\CCCCCCCCO)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-deoxy-2,3-hexodiulose-6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-deoxy-2,3-hexodiulose-6-phosphate",
            "MetaCyc: CPD-20125"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -383.21,
        "deltagerr": 0.6,
        "formula": "C6H9O8P",
        "id": "cpd34178",
        "inchikey": "FYFJULGGTFPARF-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.106,
        "name": "1-deoxy-2,3-hexodiulose-6-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:15.88;1:8:14.12;1:10:12.17;1:11:1.48;1:13:6.50",
        "pkb": "1:8:-3.59;1:9:-9.42;1:10:-4.02",
        "smiles": "CC(=O)C(=O)C(O)C(O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-isobutylbacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-isobutylbacteriochlorophyllide c",
            "MetaCyc: CPD-18862"
        ],
        "charge": 10000000,
        "comprised_of": null,
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        "source": "Primary Database"
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        "abbreviation": "EDTA disodium salt",
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        "smiles": "COC1=C([O-])CC(O)(CO)CC1=O",
        "source": "Primary Database"
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        "abbreviation": "S-butanoyl-L-cysteine S-oxide",
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        "smiles": "CCCCS(=O)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "9-cis-zeta-carotene",
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        "source": "Primary Database"
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        "abbreviation": "thioridazine",
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            "MetaCyc: CPD-20531"
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        "smiles": "CSc1ccc2c(c1)N(CCC1CCCC[NH+]1C)c1ccccc1S2",
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        "abbreviation": "7,3',4',5'-tetrahydroxyflavanone",
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        "smiles": "O=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)ccc21",
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        "abbreviation": "delphinidin 3-sambubioside 5-glucoside",
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        "abbreviation": "pseudo-UTP",
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        "source": "Primary Database"
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        "abbreviation": "(4S)-2,3-dehydro-leucocyanidin",
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        "abbreviation": "lipid A (F. tularensis)",
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        "abbreviation": "ginsenoside C-Mx1",
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        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
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        "abbreviation": "cycloaraneosene",
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            "MetaCyc: CPD-20446"
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        "source": "Primary Database"
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        "abbreviation": "1,6,8-trihydroxy-1H,3H-cyclohepta[c]furan-5-one",
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        "smiles": "O=c1cc2c(c(O)cc1O)C(O)OC2",
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        "abbreviation": "L-cluster",
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        "abbreviation": "conhydrinone",
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        "charge": 1,
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        "mass": 142.22,
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        "pkb": "1:9:8.64;1:10:-7.81",
        "smiles": "CCC(=O)C1CCCC[NH2+]1",
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    {
        "abbreviation": "GLYCO-CT-N-SULFATE",
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        "source": "Primary Database"
    },
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        "abbreviation": "5'-deoxyinosine",
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        "aliases": [
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            "MetaCyc: CPD-16806"
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        "charge": 0,
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        "mass": 252.229,
        "name": "5'-deoxyinosine",
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        "pka": "1:15:14.04;1:16:12.54;1:17:11.61",
        "pkb": "1:12:0.66;1:13:-1.97;1:15:-3.63;1:16:-3.85;1:17:-5.63;1:18:-4.96",
        "smiles": "C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-N-(2,6-diethylphenyl)-N-hydroxymethylacetamide",
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        "aliases": [
            "Name: 2-chloro-N-(2,6-diethylphenyl)-N-hydroxymethylacetamide",
            "MetaCyc: CPD-18955"
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        "deltagerr": 1.81,
        "formula": "C13H18ClNO2",
        "id": "cpd34199",
        "inchikey": "ZROZUVJQGAITPU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.744,
        "name": "2-chloro-N-(2,6-diethylphenyl)-N-hydroxymethylacetamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.83;1:16:13.91",
        "pkb": "1:16:-3.27;1:17:-6.69",
        "smiles": "CCc1cccc(CC)c1N(CO)C(=O)CCl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glyceollin V",
        "abstract_compound": null,
        "aliases": [
            "Name: glyceollin V",
            "MetaCyc: CPD-20042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -86.38,
        "deltagerr": 5.65,
        "formula": "C20H16O5",
        "id": "cpd34200",
        "inchikey": "KHFZEHXVYWEIHZ-VQTJNVASSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.343,
        "name": "glyceollin V",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.40;1:22:12.13",
        "pkb": "1:21:-5.72;1:22:-4.11;1:23:-5.31;1:24:-2.85;1:25:-4.69",
        "smiles": "C=C(C)c1cc2cc3c(cc2o1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-biopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-biopterin; 7-isobiopterin; L-biopterin; primapterin",
            "MetaCyc: CPD-15314"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.4,
        "deltagerr": 2.77,
        "formula": "C9H11N5O3",
        "id": "cpd34201",
        "inchikey": "LNXRKRFGNHXANN-DZSWIPIPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.218,
        "name": "7-biopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.00;1:15:15.10;1:16:12.61",
        "pkb": "1:10:-5.44;1:11:-6.82;1:13:-0.79;1:15:-3.16;1:16:-3.87",
        "smiles": "C[C@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,4Z,6E,8R,9S)-3,9-dihydroxy-4,8-dimethyldeca-4,6-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4Z,6E,8R,9S)-3,9-dihydroxy-4,8-dimethyldeca-4,6-dienoate",
            "MetaCyc: CPD-21454"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -110.91,
        "deltagerr": 1.12,
        "formula": "C12H19O4",
        "id": "cpd34202",
        "inchikey": "PHOAMEKMPAELJD-NEPIEDEQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.28,
        "name": "(3S,4Z,6E,8R,9S)-3,9-dihydroxy-4,8-dimethyldeca-4,6-dienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:18.27;1:14:14.63;1:16:4.43",
        "pkb": "1:13:-1.37;1:14:-3.08",
        "smiles": "C/C(=C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25S)-26-hydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: (25S)-26-hydroxycholesterol; (25S)-cholest-5-ene-3beta,26-diol",
            "MetaCyc: CPD-19070"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.66,
        "deltagerr": 6.9,
        "formula": "C27H46O2",
        "id": "cpd34203",
        "inchikey": "FYHRJWMENCALJY-VICXTREFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.659,
        "name": "(25S)-26-hydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:17.42;1:29:18.20",
        "pkb": "1:28:-1.90;1:29:-1.23",
        "smiles": "C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z)-tetradecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-tetradecenoyl-CoA",
            "MetaCyc: CPD-17464"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -189.32,
        "deltagerr": 2.44,
        "formula": "C35H56N7O17P3S",
        "id": "cpd34204",
        "inchikey": "GIIFECKTWKZXGU-FJXLYLFVSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.845,
        "name": "(9Z)-tetradecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "CCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (1-myristoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (1-myristoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18392"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -393.78,
        "deltagerr": 2.72,
        "formula": "C36H68O10P",
        "id": "cpd34205",
        "inchikey": "XCTIWOKWRYGEOE-HYPOWWOVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.901,
        "name": "phosphatidylglycerol (1-myristoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:15.57;1:38:13.64;1:42:1.89",
        "pkb": "1:37:-2.97;1:38:-3.39;1:39:-6.74;1:40:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-2-chloro-5-oxohex-3-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-2-chloro-5-oxohex-3-enedioate",
            "MetaCyc: CPD-19781"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -173.21,
        "deltagerr": 0.89,
        "formula": "C6H3ClO5",
        "id": "cpd34206",
        "inchikey": "QHFMOLUZUANZPU-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.54,
        "name": "(3E)-2-chloro-5-oxohex-3-enedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.43;1:11:2.42",
        "pkb": "",
        "smiles": "O=C([O-])C(=O)/C=C/C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-stearoyl-trehalose-2 sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-stearoyl-trehalose-2 sulfate; 2-O-sulfo-2'-stearoyl-alpha,alpha-trehalose",
            "MetaCyc: CPD-18713"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -502.79,
        "deltagerr": 3.44,
        "formula": "C30H55O15S",
        "id": "cpd34207",
        "inchikey": "FJSYDIDIVMGPGY-VEFFTAHGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 687.815,
        "name": "2'-stearoyl-trehalose-2 sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:14.63;1:32:15.11;1:34:13.75;1:35:14.20;1:36:12.39;1:37:12.95;1:40:-1.98",
        "pkb": "1:31:-2.98;1:32:-2.98;1:34:-3.65;1:35:-3.65;1:36:-3.69;1:37:-3.71;1:41:-4.40",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ile-Ser",
        "abstract_compound": null,
        "aliases": [
            "Name: Ile-Ser; L-isoleucyl-L-serine",
            "MetaCyc: CPD-20378"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 25.2,
        "deltagerr": 0.7,
        "formula": "C9H18N2O4",
        "id": "cpd34208",
        "inchikey": "TWVKGYNQQAUNRN-ACZMJKKPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.252,
        "name": "Ile-Ser",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.97;1:12:15.11;1:14:3.74",
        "pkb": "1:10:8.51;1:12:-2.86;1:13:-3.93",
        "smiles": "CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-butan-2,3-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-butan-2,3-diol",
            "MetaCyc: CPD-19086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.93,
        "deltagerr": 0.52,
        "formula": "C5H12O2",
        "id": "cpd34209",
        "inchikey": "IDEOPBXRUBNYBN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.149,
        "name": "2-methyl-butan-2,3-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.01;1:7:15.43",
        "pkb": "1:6:-3.12;1:7:-3.09",
        "smiles": "CC(O)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-tetrahydrofuro[3,4-c]furan-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-tetrahydrofuro[3,4-c]furan-1-one",
            "MetaCyc: CPD-20979"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.08,
        "deltagerr": 2.36,
        "formula": "C13H14O6",
        "id": "cpd34210",
        "inchikey": "RDVSQDCBDCMNDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.25,
        "name": "4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-tetrahydrofuro[3,4-c]furan-1-one",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.84;1:16:11.16",
        "pkb": "1:14:-5.10;1:15:-7.12;1:16:-4.54;1:17:-5.01;1:19:-4.26",
        "smiles": "COc1cc(C2(O)OCC3C(=O)OCC32)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "E-2R,3R-epoxybutane",
        "abstract_compound": null,
        "aliases": [
            "Name: E-2R,3R-epoxybutane; trans-2R,3R-epoxybutane",
            "MetaCyc: CPD-19064"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 49.86,
        "deltagerr": 0.84,
        "formula": "C4H8O",
        "id": "cpd34211",
        "inchikey": "PQXKWPLDPFFDJP-QWWZWVQMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.107,
        "name": "E-2R,3R-epoxybutane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-4.20",
        "smiles": "C[C@H]1O[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aspoquinolone B",
        "abstract_compound": null,
        "aliases": [
            "Name: aspoquinolone B",
            "MetaCyc: CPD-18304"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -81.64,
        "deltagerr": 3.61,
        "formula": "C27H31NO6",
        "id": "cpd34212",
        "inchikey": "AISVMTZASACEBH-YCFXYUOFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.545,
        "name": "aspoquinolone B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:10.81;1:28:17.54;1:29:9.27;1:31:11.96",
        "pkb": "1:29:-5.39;1:30:-9.08;1:31:-4.14;1:32:-5.00;1:33:-3.87;1:34:-4.40",
        "smiles": "COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)OC(C)(C)[C@H]5C[C@H]54)c3O)NC(=O)[C@@H]2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1'-bis-valienamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,1'-bis-valienamine",
            "MetaCyc: CPD-18791"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.12,
        "deltagerr": 3.03,
        "formula": "C14H23NO8",
        "id": "cpd34213",
        "inchikey": "HTMBAJBCOAIPGE-LNCWTVSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.338,
        "name": "1,1'-bis-valienamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:15.56;1:18:14.14;1:19:13.68;1:20:12.53;1:21:14.67;1:22:13.07;1:23:15.09",
        "pkb": "1:15:6.26;1:16:-2.77;1:18:-3.47;1:19:-3.47;1:20:-3.47;1:21:-3.47;1:22:-3.63;1:23:-3.63",
        "smiles": "OCC1=C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin A0",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin A0",
            "MetaCyc: CPD-19369"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -468.95,
        "deltagerr": 4.84,
        "formula": "C36H58N4O16",
        "id": "cpd34214",
        "inchikey": "FIIRBPHYBLFBSD-FKVGUFNBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 802.871,
        "name": "tunicamycin A0",
        "notes": [
            "GC"
        ],
        "pka": "1:37:11.92;1:38:12.41;1:39:9.70;1:46:13.10;1:47:14.58;1:48:14.02;1:50:13.47;1:51:12.77",
        "pkb": "1:46:-3.60;1:47:-3.63;1:48:-3.52;1:50:-3.67;1:51:-3.79",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-glutamyl-(S)-2-carboxypropyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-L-glutamyl-(S)-2-carboxypropyl-L-cysteine",
            "MetaCyc: CPD-17438"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -85.59,
        "deltagerr": 1.09,
        "formula": "C12H18N2O7S",
        "id": "cpd34215",
        "inchikey": "USEJNLPKVXGAOO-ALKRTJFJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.343,
        "name": "gamma-L-glutamyl-(S)-2-carboxypropyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.63;1:17:4.30;1:19:1.78;1:20:3.56",
        "pkb": "1:13:9.31;1:15:-1.86",
        "smiles": "CC(CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one; 25-deoxyecdysone",
            "MetaCyc: CPD-15705"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -145.13,
        "deltagerr": 9.46,
        "formula": "C27H44O5",
        "id": "cpd34216",
        "inchikey": "HHQGPNBMKUXKRM-JUJQDXCZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.642,
        "name": "(22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:18.25;1:28:19.48;1:30:14.12;1:31:15.33;1:32:13.53",
        "pkb": "1:28:-0.84;1:29:-6.03;1:30:-3.16;1:31:-3.15;1:32:-3.33",
        "smiles": "CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-decyl-3-oxotetradecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-decyl-3-oxotetradecanoate",
            "MetaCyc: CPD-19859"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.94,
        "deltagerr": 1.7,
        "formula": "C24H45O3",
        "id": "cpd34217",
        "inchikey": "LZCSGXIVRQXJNJ-JOCHJYFZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.618,
        "name": "(2R)-2-decyl-3-oxotetradecanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.87;1:27:4.62",
        "pkb": "1:25:-7.60",
        "smiles": "CCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1E,5E,9E)-1,5,9-trimethyl-12-(propan-2-ylidene)cyclotetradeca-1,5,9-triene",
        "abstract_compound": null,
        "aliases": [
            "Name: (1E,5E,9E)-1,5,9-trimethyl-12-(propan-2-ylidene)cyclotetradeca-1,5,9-triene; cembrene C",
            "MetaCyc: CPD-16928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd34218",
        "inchikey": "SHVZFTWRFOQOFU-ZEXQNBDISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "(1E,5E,9E)-1,5,9-trimethyl-12-(propan-2-ylidene)cyclotetradeca-1,5,9-triene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=C1C/C=C(\\C)CC/C=C(/C)CC/C=C(/C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A19009",
        "abstract_compound": null,
        "aliases": [
            "Name: A19009",
            "MetaCyc: CPD-18311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -14.0,
        "deltagerr": 1.34,
        "formula": "C10H16N4O5",
        "id": "cpd34219",
        "inchikey": "GDQNPKRTTCRUSH-KXQHVCLCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.26,
        "name": "A19009",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.81;1:13:15.16;1:14:12.93;1:18:3.43",
        "pkb": "1:11:8.39;1:15:-0.17;1:16:-3.11",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin C2",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin C2",
            "MetaCyc: CPD-19374"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -462.28,
        "deltagerr": 4.92,
        "formula": "C39H64N4O16",
        "id": "cpd34220",
        "inchikey": "NKDRZEIENXWUCE-QDEMTYCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 844.952,
        "name": "tunicamycin C2",
        "notes": [
            "GC"
        ],
        "pka": "1:40:11.92;1:41:12.41;1:42:9.70;1:49:13.10;1:50:14.58;1:51:14.02;1:53:13.47;1:54:12.77",
        "pkb": "1:49:-3.60;1:50:-3.63;1:51:-3.52;1:53:-3.67;1:54:-3.79",
        "smiles": "CCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CC(O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-arabinose, 2-(dihydrogen phosphate), 4'-ester with beta-D-fructo-furanosyl-alpha-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: L-arabinose, 2-(dihydrogen phosphate), 4'-ester with beta-D-fructo-furanosyl-alpha-D-glucopyranoside; [(2R,3S,4S)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen phosphate; [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]; agrocinopine A",
            "MetaCyc: CPD-15774"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -708.19,
        "deltagerr": 2.95,
        "formula": "C17H30O18P",
        "id": "cpd34221",
        "inchikey": "MQDWDXNPTQNPOZ-OKVQICFGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.387,
        "name": "L-arabinose, 2-(dihydrogen phosphate), 4'-ester with beta-D-fructo-furanosyl-alpha-D-glucopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.17;1:23:13.89;1:24:12.76;1:25:13.27;1:26:14.60;1:27:12.31;1:28:11.82;1:29:1.73",
        "pkb": "1:23:-3.52;1:24:-3.70;1:25:-3.65;1:26:-3.68;1:27:-3.95;1:28:-4.06",
        "smiles": "O=CC(OP(=O)([O-])O[C@H]1[C@H](O)C(CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-idopyranuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-idopyranuronate; beta-D-idopyranuronic acid",
            "MetaCyc: CPD-21252"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -261.5,
        "deltagerr": 1.5,
        "formula": "C6H9O7",
        "id": "cpd34222",
        "inchikey": "AEMOLEFTQBMNLQ-LVBGKUAWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.133,
        "name": "beta-D-idopyranuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.73;1:7:19.98;1:8:14.92;1:9:13.66;1:11:3.21;1:12:11.31",
        "pkb": "1:7:-3.69;1:8:-3.73;1:9:-3.94;1:12:-4.40;1:13:-4.45",
        "smiles": "O=C([O-])[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "BU-2313B",
        "abstract_compound": null,
        "aliases": [
            "Name: BU-2313B; nocamycin I",
            "MetaCyc: CPD-18224"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H32NO9",
        "id": "cpd34223",
        "inchikey": "DTURANKMSHIDDI-XPBFBSQVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 503.548,
        "name": "BU-2313B",
        "notes": [
            "GC"
        ],
        "pka": "1:10:17.78;1:11:14.52;1:27:11.73;1:28:5.31",
        "pkb": "1:28:-6.25;1:31:-1.69;1:34:-3.87;1:35:-4.45;1:36:-5.10",
        "smiles": "COC(=O)C1[C@@H](C)O[C@@]2(C)CC(=O)C3OC12O[C@H]([C@H](C)/C=C(C)/C=C/C([O-])=C1\\C(=O)CNC1=O)[C@H]3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8xi,9xi,10zeta,13xi,17xi,20xi)-24-Methyl-9,19-cyclolanost-24-en-3-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: (8xi,9xi,10zeta,13xi,17xi,20xi)-24-Methyl-9,19-cyclolanost-24-en-3-yl acetate; 24-methylcycloartenol",
            "MetaCyc: CPD-16857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H54O2",
        "id": "cpd34224",
        "inchikey": "QADDYABFNQGSOG-GOHNYNMRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.788,
        "name": "(8xi,9xi,10zeta,13xi,17xi,20xi)-24-Methyl-9,19-cyclolanost-24-en-3-yl acetate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:34:-7.00",
        "smiles": "CC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCC(C)=C(C)C)CC[C@@]2(C)C4CC[C@H]3C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N'-diacetyl-thiochitobiose",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N'-diacetyl-thiochitobiose; TCB",
            "MetaCyc: CPD-19381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.95,
        "deltagerr": 1.45,
        "formula": "C16H28N2O10S",
        "id": "cpd34225",
        "inchikey": "UTXNAMCOIJXPRD-CBTAGEKQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 440.465,
        "name": "N,N'-diacetyl-thiochitobiose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:12.93;1:18:12.46;1:19:15.12;1:20:14.65;1:23:13.36;1:24:14.25;1:25:13.82;1:26:11.57",
        "pkb": "1:19:-2.98;1:20:-2.96;1:23:-3.63;1:24:-3.50;1:25:-3.35;1:26:-4.23",
        "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(d18:0/24:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(d18:0/24:0); inositol phosphomannosylinositol phosphoceramide A (18:0/24:0); inositol phosphomannosylinositol phosphoceramide A (C24)",
            "MetaCyc: CPD-16363"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -952.8,
        "deltagerr": 5.44,
        "formula": "C60H115NO24P2",
        "id": "cpd34226",
        "inchikey": "JDYOTZJYALHJPI-VREYUTKGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1296.508,
        "name": "Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(d18:0/24:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:65:13.60;1:71:13.24;1:72:14.12;1:73:12.57;1:74:12.92;1:75:12.06;1:76:2.14;1:78:1.54",
        "pkb": "1:65:-3.68;1:71:-3.67;1:72:-3.67;1:73:-3.65;1:74:-3.67;1:75:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methanofuran e",
        "abstract_compound": null,
        "aliases": [
            "Name: methanofuran e",
            "MetaCyc: CPD-17182"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": -888.16,
        "deltagerr": 5.86,
        "formula": "C52H62N9O27",
        "id": "cpd34227",
        "inchikey": "HFQKDPBEUXLNKZ-MDHBZMITSA-G",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1245.106,
        "name": "methanofuran e",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:70:3.59;1:74:3.36;1:76:2.91;1:78:3.87;1:80:3.14;1:82:2.65;1:84:4.28;1:86:2.27",
        "pkb": "",
        "smiles": "[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC(NC(=O)CC(O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7-O-(6-0O-(4-O-(6-O-(4-O-(6-O-p-hydroxybenzoyl-beta-D-glucopyranosyl) oxybenzoyl)-beta-D-glucopyranosyl) oxybenzoyl)-beta-D-glucopyranosyl)-3-O-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl) delphinidin",
        "abstract_compound": null,
        "aliases": [
            "Name: (7-O-(6-0O-(4-O-(6-O-(4-O-(6-O-p-hydroxybenzoyl-beta-D-glucopyranosyl) oxybenzoyl)-beta-D-glucopyranosyl) oxybenzoyl)-beta-D-glucopyranosyl)-3-O-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl) delphinidin; campanin",
            "MetaCyc: CPD-16594"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C66H72O37",
        "id": "cpd34228",
        "inchikey": "ZEAIRKGZWZDVPG-OORGICNMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1457.273,
        "name": "(7-O-(6-0O-(4-O-(6-O-(4-O-(6-O-p-hydroxybenzoyl-beta-D-glucopyranosyl) oxybenzoyl)-beta-D-glucopyranosyl) oxybenzoyl)-beta-D-glucopyranosyl)-3-O-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl) delphinidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:67:8.54;1:68:6.48;1:69:10.75;1:70:11.88;1:72:7.53;1:83:12.74;1:85:13.35;1:86:12.33",
        "pkb": "1:67:-6.06;1:68:-6.03;1:69:-6.05;1:70:-6.05;1:72:-6.71;1:83:-3.95;1:85:-3.95;1:86:-3.95",
        "smiles": "C[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5O[C@H](COC(=O)c6ccc(O[C@@H]7O[C@H](COC(=O)c8ccc(O[C@@H]9O[C@H](COC(=O)c%10ccc(O)cc%10)[C@@H](O)[C@H](O)[C@H]9O)cc8)[C@@H](O)[C@H](O)[C@H]7O)cc6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-phenylethyl)-thiohydroximate-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-phenylethyl)-thiohydroximate-O-sulfate",
            "MetaCyc: CPD-19508"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -76.66,
        "deltagerr": 4.4,
        "formula": "C9H10NO4S2",
        "id": "cpd34229",
        "inchikey": "MSTIYWNIGNAAMW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.302,
        "name": "2-(2-phenylethyl)-thiohydroximate-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:-3.45;1:15:5.79",
        "pkb": "1:10:0.52",
        "smiles": "O=S(=O)([O-])O/[NH+]=C(/[S-])CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-phenylhexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-phenylhexanoate",
            "MetaCyc: CPD-20694"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -43.4,
        "deltagerr": 0.9,
        "formula": "C12H15O2",
        "id": "cpd34230",
        "inchikey": "JTXZPQIXIXYMDY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.249,
        "name": "6-phenylhexanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:4.90",
        "pkb": "",
        "smiles": "O=C([O-])CCCCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-D-talose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-D-talose",
            "MetaCyc: CPD-15760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.77,
        "deltagerr": 0.29,
        "formula": "C6H12O6",
        "id": "cpd34231",
        "inchikey": "GZCGUPFRVQAUEE-KAZBKCHUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "aldehydo-D-talose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.85;1:9:13.07;1:10:14.04;1:11:12.26;1:12:14.98",
        "pkb": "1:7:-7.63;1:8:-2.97;1:9:-3.89;1:10:-3.52;1:11:-3.68;1:12:-3.64",
        "smiles": "O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-dibromo-3-(2,4-dibromophenoxy)-2-methoxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-dibromo-3-(2,4-dibromophenoxy)-2-methoxybenzene; 2MeO-BDE68",
            "MetaCyc: CPD-20561"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.25,
        "deltagerr": 5.6,
        "formula": "C13H8Br4O2",
        "id": "cpd34232",
        "inchikey": "NVNCBGPDUILJTG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.821,
        "name": "1,5-dibromo-3-(2,4-dibromophenoxy)-2-methoxybenzene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-5.05;1:19:-3.74",
        "smiles": "COc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3'-C-glucosylphloretin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3'-C-glucosylphloretin; nothofagin",
            "MetaCyc: CPD-20010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -296.19,
        "deltagerr": 2.91,
        "formula": "C21H24O10",
        "id": "cpd34233",
        "inchikey": "VZBPTZZTCBNBOZ-VJXVFPJBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.415,
        "name": "3'-C-glucosylphloretin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.09;1:23:9.15;1:25:10.78;1:26:7.54;1:27:12.61;1:28:9.73;1:29:14.49;1:30:13.51",
        "pkb": "1:22:-2.98;1:23:-5.96;1:25:-4.61;1:26:-6.43;1:27:-3.64;1:28:-4.71;1:29:-3.65;1:30:-3.69",
        "smiles": "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-taurinomethyl-2-thiouridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-taurinomethyl-2-thiouridine; taum5s2U",
            "MetaCyc: CPD-19980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H19N3O8S2",
        "id": "cpd34234",
        "inchikey": "XMIFBEZRFMTGRL-TURQNECASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 396.409,
        "name": "5-taurinomethyl-2-thiouridine",
        "notes": [
            "GC"
        ],
        "pka": "1:14:7.62;1:16:14.80;1:17:13.97;1:18:12.63;1:22:-1.51",
        "pkb": "1:13:8.53;1:16:-2.98;1:17:-3.66;1:18:-3.79;1:19:-3.10;1:23:-4.48",
        "smiles": "O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-di-C-glucosyl-2,4,4',6-tetrahydroxydibenzoylmethane",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-di-C-glucosyl-2,4,4',6-tetrahydroxydibenzoylmethane",
            "MetaCyc: CPD-20023"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -493.82,
        "deltagerr": 4.21,
        "formula": "C27H31O16",
        "id": "cpd34235",
        "inchikey": "LNMNCAAOLZJCPN-DBGLWBBTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 611.532,
        "name": "3,5-di-C-glucosyl-2,4,4',6-tetrahydroxydibenzoylmethane",
        "notes": [
            "GC"
        ],
        "pka": "1:5:10.28;1:30:7.81;1:35:9.08;1:36:11.55;1:37:7.01;1:38:13.27;1:40:12.66;1:41:14.25",
        "pkb": "1:30:-6.93;1:35:-4.72;1:36:-4.72;1:37:-6.54;1:38:-3.65;1:40:-3.70;1:41:-3.70",
        "smiles": "O=C(CC(=O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([O-])c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]pentanediamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]pentanediamide; L-glutamamide, N2-acetyl-L-glutaminyl-; N-Ac-Gln-gln-amide; N-acetyl-L-glutaminyl-L-glutamine amide; N2-acetyl-L-glutaminyl-L-glutamamide; NAGGN",
            "MetaCyc: CPD-14436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 23.69,
        "deltagerr": 1.8,
        "formula": "C12H21N5O5",
        "id": "cpd34236",
        "inchikey": "KLQXKYZBJWERSF-YUMQZZPRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.328,
        "name": "(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]pentanediamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.69;1:14:16.14;1:15:15.28;1:16:13.44;1:17:12.12",
        "pkb": "1:18:-2.16;1:19:-1.16;1:20:-1.66",
        "smiles": "CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacos-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacos-4-en-3-one; C36-phenolphthiodiolenone A",
            "MetaCyc: CPD-18660"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 544.11,
        "deltagerr": 2.54,
        "formula": "C36H62O4",
        "id": "cpd34237",
        "inchikey": "KZXRFXYFKHFOCJ-CGCKAVPNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 558.883,
        "name": "(4E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacos-4-en-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:37:10.31;1:38:15.58;1:39:14.88",
        "pkb": "1:37:-5.44;1:38:-2.72;1:39:-2.72;1:40:-4.58",
        "smiles": "CCC(=O)/C(C)=C/CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-3-(methylsulfanyl)butan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-3-(methylsulfanyl)butan-1-ol; 3-methyl-3-methylthio-1-butanol",
            "MetaCyc: CPD-21349"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.32,
        "deltagerr": 0.89,
        "formula": "C6H14OS",
        "id": "cpd34238",
        "inchikey": "AQSMJMVQKRNPHD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.236,
        "name": "3-methyl-3-(methylsulfanyl)butan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.93",
        "pkb": "1:7:-2.39",
        "smiles": "CSC(C)(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CB-25-I",
        "abstract_compound": null,
        "aliases": [
            "Name: CB-25-I; N-(R,R)-3-epoxysuccinamoyl-(S)-2,3-diaminopropanoyl-L-valine; Nbeta-(R,R)-epoxysuccinamoyl-(S)-2,3-diaminopropanoyl-L-valine",
            "MetaCyc: CPD-18309"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.71,
        "deltagerr": 1.52,
        "formula": "C12H20N4O6",
        "id": "cpd34239",
        "inchikey": "HCGFOSJNUODEOH-LHZZQDSXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.313,
        "name": "CB-25-I",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:18.16;1:14:12.95;1:15:15.19;1:16:13.62;1:21:3.40",
        "pkb": "1:13:7.42",
        "smiles": "CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)C1OC1C(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(L-alanin-3-ylcarbamoyl)methyl]-3-(2-aminoethylcarbamoyl)-2-hydroxypropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(L-alanin-3-ylcarbamoyl)methyl]-3-(2-aminoethylcarbamoyl)-2-hydroxypropanoate; L-2,3-diaminopropanoyl-citryl-diaminoethane",
            "MetaCyc: CPD-21433"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -264.3,
        "deltagerr": 1.48,
        "formula": "C11H20N4O7",
        "id": "cpd34240",
        "inchikey": "GKMWYFDLBOVUPV-OCAOPBLFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.2,
        "name": "2-[(L-alanin-3-ylcarbamoyl)methyl]-3-(2-aminoethylcarbamoyl)-2-hydroxypropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.22;1:15:15.73;1:18:1.57;1:20:3.39;1:22:13.41",
        "pkb": "1:12:9.25;1:13:8.42;1:22:-4.15",
        "smiles": "[NH3+]CCNC(=O)CC(O)(CC(=O)NC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphonatooxyphosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphonatooxyphosphonate",
            "MetaCyc: CPD-18179"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -171.18,
        "deltagerr": 1.68,
        "formula": "C15H26O8P2",
        "id": "cpd34241",
        "inchikey": "SYIRLGLBHJFFBK-RDUMTQBOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 395.305,
        "name": "(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphonatooxyphosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.64;1:17:1.77;1:19:7.42;1:21:3.20",
        "pkb": "1:16:-2.08",
        "smiles": "C/C(=C\\CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (1-palmitoyl, 2-lactobacilloyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (1-palmitoyl, 2-lactobacilloyl)",
            "MetaCyc: CPD-18372"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -313.97,
        "deltagerr": 3.4,
        "formula": "C40H78NO8P",
        "id": "cpd34242",
        "inchikey": "ONPGMNQDNUEGRF-QYZZXKJTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 732.032,
        "name": "phosphatidylethanolamine (1-palmitoyl, 2-lactobacilloyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:1.87",
        "pkb": "1:41:10.00;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulfamate",
        "abstract_compound": null,
        "aliases": [
            "Name: sulfamate",
            "MetaCyc: CPD-15579"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -121.71,
        "deltagerr": 0.81,
        "formula": "H2NO3S",
        "id": "cpd34243",
        "inchikey": "IIACRCGMVDHOTQ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.081,
        "name": "sulfamate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:14.20;1:2:-1.81",
        "pkb": "",
        "smiles": "NS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudopaline",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudopaline",
            "MetaCyc: CPD-21436"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -260.14,
        "deltagerr": 2.25,
        "formula": "C15H20N4O8",
        "id": "cpd34244",
        "inchikey": "RLSXUJSGKUUKFH-DVRYWGNFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.345,
        "name": "pseudopaline",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.10;1:21:3.97;1:23:3.08;1:25:2.45;1:27:1.02",
        "pkb": "1:17:8.36;1:18:6.07;1:19:10.51",
        "smiles": "O=C([O-])CCC([NH2+][C@@H](CC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glutathione sulfinamide",
        "abstract_compound": null,
        "aliases": [
            "Name: glutathione sulfinamide; glutathione sulphinamide",
            "MetaCyc: CPD-19976"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H17N4O7S",
        "id": "cpd34245",
        "inchikey": "BWVLZQPOYZAICL-MCKUKDPPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 337.327,
        "name": "glutathione sulfinamide",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.16;1:13:14.25;1:14:12.05;1:17:3.37;1:20:1.47",
        "pkb": "1:11:9.31;1:15:-1.82",
        "smiles": "NS(=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deacetylravidomycin M",
        "abstract_compound": null,
        "aliases": [
            "Name: deacetylravidomycin M",
            "MetaCyc: CPD-18161"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -175.82,
        "deltagerr": 4.19,
        "formula": "C28H32NO8",
        "id": "cpd34246",
        "inchikey": "XMWCTNFIDFLZBU-YIGMCNEPSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.563,
        "name": "deacetylravidomycin M",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:8.29;1:31:13.88;1:32:13.17",
        "pkb": "1:29:8.90;1:30:-6.15;1:31:-3.44;1:32:-3.51;1:33:-7.12;1:34:-4.85;1:35:-5.33;1:36:-4.37",
        "smiles": "COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@@H](C)[C@H](O)[C@H]([NH+](C)C)[C@H]3O)ccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate",
            "MetaCyc: CPD-17318"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -79.1,
        "deltagerr": 1.49,
        "formula": "C10H11O5",
        "id": "cpd34247",
        "inchikey": "WDDYGGTZWBBVIB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 211.194,
        "name": "4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:15.45;1:12:10.43;1:13:14.58;1:14:2.75",
        "pkb": "1:11:-2.98;1:12:-5.74;1:13:-5.94",
        "smiles": "Cc1c(O)c(C)c(CO)c(C(=O)[O-])c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prefusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: prefusarin",
            "MetaCyc: CPD-18058"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 290.99,
        "deltagerr": 2.71,
        "formula": "C22H29NO3",
        "id": "cpd34248",
        "inchikey": "WLLPAVXJVZPQLM-JMMAOSCDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 355.476,
        "name": "prefusarin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:12.52;1:23:15.38;1:24:16.40",
        "pkb": "1:24:-2.40;1:25:-9.44;1:26:-0.82",
        "smiles": "C/C=C(C)\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)C1=CC(CCO)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-methylpropanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-methylpropanal; 2-hydroxyisobutyraldehyde",
            "MetaCyc: CPD-19037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 8.34,
        "deltagerr": 0.37,
        "formula": "C4H8O2",
        "id": "cpd34249",
        "inchikey": "HNVAGBIANFAIIL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.106,
        "name": "2-hydroxy-2-methylpropanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.78",
        "pkb": "1:5:-7.64;1:6:-3.33",
        "smiles": "CC(C)(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10,18-trihydroxystearoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10,18-trihydroxystearoyl-CoA",
            "MetaCyc: CPD-17628"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -217.81,
        "deltagerr": 2.41,
        "formula": "C39H66N7O20P3S",
        "id": "cpd34250",
        "inchikey": "NBFTXIOKWVZLKJ-DSQVJIAFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1077.967,
        "name": "9,10,18-trihydroxystearoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:52:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC(O)C(O)CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactose; UDP-acetamido-4-amino-6-deoxygalactopyranose",
            "MetaCyc: CPD-16606"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -410.0,
        "deltagerr": 1.53,
        "formula": "C17H27N4O15P2",
        "id": "cpd34251",
        "inchikey": "FUUMLYWEEZBCQR-JTRQKHRHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
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        "name": "UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactose",
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        "abbreviation": "acetyl-methanofuran d",
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        "aliases": [
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            "MetaCyc: CPD-17239"
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        "abbreviation": "x-HEP-x:x",
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        "abbreviation": "5-triphospho-alpha-D-ribosyl-1-(2-N-acetamidomethylphosphonate)",
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        "mass": 520.09,
        "name": "5-triphospho-alpha-D-ribosyl-1-(2-N-acetamidomethylphosphonate)",
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        "abbreviation": "a glutathione group",
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            "MetaCyc: GSH-Group"
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        "name": "a glutathione group",
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        "abbreviation": "ammonium ferric citrate",
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        "comprised_of": null,
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        "name": "ammonium ferric citrate",
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        "source": "Primary Database"
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        "abbreviation": "3,6,7,2',4'-pentamethylquercetagetin",
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            "Name: 3,6,7,2',4'-pentamethylquercetagetin",
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        "mass": 404.373,
        "name": "3,6,7,2',4'-pentamethylquercetagetin",
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        "abbreviation": "gamma-tomatine",
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            "MetaCyc: CPD-18640"
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        "abbreviation": "(+)-sesaminol 2-O-beta-D-gentiobioside",
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        "aliases": [
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        "abbreviation": "2,6-dibromo-4-(2,4,6-tribromophenoxy)phenol",
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        "mass": 580.69,
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        "smiles": "[O-]c1c(Br)cc(Oc2c(Br)cc(Br)cc2Br)cc1Br",
        "source": "Primary Database"
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        "abbreviation": "lipopolysaccharide core oligosaccharide (E. coli K12 core type)",
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        "mass": 2029.525,
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        "abbreviation": "2-methyl-2-butanol",
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        "aliases": [
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            "MetaCyc: CPD-19059"
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        "abbreviation": "cyanidin 3-O-[2\"-O-xylosyl) 6\"-O-(p-coumaroyl) glucoside",
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        "aliases": [
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        "abbreviation": "equisetin",
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            "MetaCyc: CPD-17992"
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        "source": "Primary Database"
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    {
        "abbreviation": "saframycin Y3",
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        "aliases": [
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            "MetaCyc: CPD-18039"
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        "name": "saframycin Y3",
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        "abbreviation": "(3R)-3-hydroxy-16-methoxy-1,2-didehydro-2,3-dihydrotabersonine",
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        "abbreviation": "10-decarboxymethylaclacinomycin T",
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        "mass": 528.578,
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        "source": "Primary Database"
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        "abbreviation": "drimenol diphosphate",
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        "aliases": [
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            "MetaCyc: CPD-20472"
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        "mass": 379.306,
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        "pka": "1:16:1.78;1:18:7.42;1:20:3.22",
        "pkb": "",
        "smiles": "CC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z)-icos-5-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-icos-5-enoate; (5Z)-icosenoate; cis-5-eicosenoate; delta5-eicosenoate",
            "MetaCyc: CPD-17310"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 323.8,
        "deltagerr": 1.6,
        "formula": "C20H37O2",
        "id": "cpd34269",
        "inchikey": "FPAQLJHSZVFKES-NXVVXOECSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.511,
        "name": "(5Z)-icos-5-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.89",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethyl terephthalate",
        "abstract_compound": null,
        "aliases": [
            "Name: dimethyl terephthalate",
            "MetaCyc: CPD-19189"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.28,
        "deltagerr": 1.12,
        "formula": "C10H10O4",
        "id": "cpd34270",
        "inchikey": "WOZVHXUHUFLZGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.187,
        "name": "dimethyl terephthalate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-6.60;1:12:-7.21",
        "smiles": "COC(=O)c1ccc(C(=O)OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiomarinol G",
        "abstract_compound": null,
        "aliases": [
            "Name: thiomarinol G",
            "MetaCyc: CPD-17956"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -168.64,
        "deltagerr": 3.19,
        "formula": "C30H44N2O8S2",
        "id": "cpd34271",
        "inchikey": "FCMYPMGTCIMUMZ-DJKNXTBSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.806,
        "name": "thiomarinol G",
        "notes": [
            "GC"
        ],
        "pka": "1:31:8.74;1:32:13.89;1:33:18.20;1:34:14.75;1:38:12.90",
        "pkb": "1:33:-1.40;1:34:-3.31;1:35:-9.34;1:37:-5.02;1:38:-3.67;1:40:-4.10",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)CC1CC(O)C(O)(C/C=C/C(C)C(C)O)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzethonium",
        "abstract_compound": null,
        "aliases": [
            "Name: benzethonium",
            "MetaCyc: CPD0-2629"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 78.63,
        "deltagerr": 2.85,
        "formula": "C27H42NO2",
        "id": "cpd34272",
        "inchikey": "SIYLLGKDQZGJHK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.634,
        "name": "benzethonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:17.31",
        "pkb": "1:29:-4.10;1:30:-4.97",
        "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-8-mercaptooctanoylthreonine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-8-mercaptooctanoylthreonine phosphate",
            "MetaCyc: CPD-19588"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -135.44,
        "deltagerr": 1.04,
        "formula": "C12H21NO7PS",
        "id": "cpd34273",
        "inchikey": "WKMFNKCCBNAWBN-KOLCDFICSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.334,
        "name": "N-8-mercaptooctanoylthreonine phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.41;1:16:3.85;1:18:1.31;1:19:6.42;1:22:10.20",
        "pkb": "1:14:-1.38",
        "smiles": "C[C@@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCCCCCCS)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-hydroxydihydromelleolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-hydroxydihydromelleolide",
            "MetaCyc: CPD-20199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -227.03,
        "deltagerr": 9.31,
        "formula": "C23H30O7",
        "id": "cpd34274",
        "inchikey": "ABFOJGYAILKEJB-MTJRIOAFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.486,
        "name": "13-hydroxydihydromelleolide",
        "notes": [
            "GC"
        ],
        "pka": "1:24:15.21;1:25:8.70;1:26:10.55;1:28:14.11;1:29:12.89",
        "pkb": "1:24:-2.77;1:25:-5.77;1:26:-4.00;1:27:-6.99;1:28:-3.19;1:29:-3.71",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylethanolamine (1-palmitoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylethanolamine (1-palmitoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -318.87,
        "deltagerr": 2.86,
        "formula": "C37H72NO8P",
        "id": "cpd34275",
        "inchikey": "CZOSTDZGCCEZTJ-ZZOQGKAQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 689.951,
        "name": "phosphatidylethanolamine (1-palmitoyl, 2-palmitoleoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:42:1.87",
        "pkb": "1:38:10.00;1:39:-6.74;1:40:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "W-bis(pyranopterin guanosine dinucleotide)",
        "abstract_compound": null,
        "aliases": [
            "Name: W-bis(pyranopterin guanosine dinucleotide); W-bisPGD; bis(guanylyl tungstenpterin) cofactor",
            "MetaCyc: CPD-21374"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H44N20O27P4S4W",
        "id": "cpd34276",
        "inchikey": "ABWAXDBZHRRZAE-HWCCSRDCSA-F",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1672.89,
        "name": "W-bis(pyranopterin guanosine dinucleotide)",
        "notes": [
            "GC"
        ],
        "pka": "1:28:7.51;1:29:9.86;1:36:3.00;1:38:1.56;1:75:8.11;1:76:10.46;1:82:3.57;1:85:2.13",
        "pkb": "",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[W]4(=O)(SC5=C(S4)[C@@H]4Nc6c(nc(N)[nH]c6=O)N[C@@H]4O[C@@H]5COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4O)S3)[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-carboxypropyl disulfide",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxypropyl disulfide; 4,4'-disulfanediyldibutanoate; 4,4'-disulfanyldibutanoate; 4,4'-dithiodibutanoate; 4,4'-dithiodibutanoic acid; 4,4'-dithiodibutyrate; 4,4'-dithiodibutyric acid",
            "MetaCyc: CPD-16588"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -31.13,
        "deltagerr": 1.67,
        "formula": "C8H12O4S2",
        "id": "cpd34277",
        "inchikey": "YYSCJLLOWOUSHH-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.3,
        "name": "3-carboxypropyl disulfide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.19;1:12:4.79",
        "pkb": "",
        "smiles": "O=C([O-])CCCSSCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "parthenolide-glutathione",
        "abstract_compound": null,
        "aliases": [
            "Name: parthenolide-glutathione",
            "MetaCyc: CPD-16772"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H36N3O9S",
        "id": "cpd34278",
        "inchikey": "YKYHEDUXLYUAPM-IIUXFXDLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.634,
        "name": "parthenolide-glutathione",
        "notes": [
            "GC"
        ],
        "pka": "1:27:12.14;1:28:14.43;1:31:1.81;1:34:3.70",
        "pkb": "1:26:9.31;1:29:-1.83",
        "smiles": "C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-2-acetamido-2-deoxy-beta-mannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-2-acetamido-2-deoxy-beta-mannuronate; GDP-ManNAcA",
            "MetaCyc: CPD-17863"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -710.65,
        "deltagerr": 3.75,
        "formula": "C18H23N6O17P2",
        "id": "cpd34279",
        "inchikey": "OLMHNEGKPIVXKZ-LFYUWAPISA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 657.357,
        "name": "GDP-2-acetamido-2-deoxy-beta-mannuronate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:19.44;1:21:12.00;1:23:10.15;1:28:13.33;1:29:12.64;1:31:3.61;1:33:2.95;1:36:1.72",
        "pkb": "1:28:-3.72;1:29:-3.85",
        "smiles": "CC(=O)N[C@@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'-dechloroarnamial",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'-dechloroarnamial",
            "MetaCyc: CPD-20186"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -99.65,
        "deltagerr": 4.04,
        "formula": "C24H30O5",
        "id": "cpd34280",
        "inchikey": "HWLRIFRIRNSGBG-FYZPGWFASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.498,
        "name": "6'-dechloroarnamial",
        "notes": [
            "GC"
        ],
        "pka": "1:26:9.76",
        "pkb": "1:25:-5.69;1:26:-4.05;1:27:-7.28;1:28:-4.79",
        "smiles": "COc1cc(C)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)C[C@@H]2CC(C)(C)C[C@@H]23)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myricetin 3-O-gentiobioside",
        "abstract_compound": null,
        "aliases": [
            "Name: myricetin 3-O-gentiobioside",
            "MetaCyc: CPD-14844"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -533.52,
        "deltagerr": 4.67,
        "formula": "C27H29O18",
        "id": "cpd34281",
        "inchikey": "HUHZBMAVCTZCMX-IWUZQBPLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 642.523,
        "name": "myricetin 3-O-gentiobioside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:6.37;1:30:7.74;1:31:11.02;1:32:14.15;1:33:8.35;1:38:13.57;1:39:12.04;1:40:12.60",
        "pkb": "1:29:-7.70;1:30:-6.40;1:31:-6.03;1:32:-6.03;1:33:-7.06;1:38:-3.68;1:39:-3.95;1:40:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,4E,6E)-7-hydroxy-5-methylhepta-2,4,6-trienal",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,4E,6E)-7-hydroxy-5-methylhepta-2,4,6-trienal",
            "MetaCyc: CPD-14968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.11,
        "deltagerr": 0.9,
        "formula": "C8H10O2",
        "id": "cpd34282",
        "inchikey": "OTDOCKYAEAZDMQ-KIPLJQCOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.166,
        "name": "(2E,4E,6E)-7-hydroxy-5-methylhepta-2,4,6-trienal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.61",
        "pkb": "1:9:-4.28;1:10:-5.59",
        "smiles": "CC(/C=C/O)=C\\C=C\\C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide; lisdexamfetamine; vyvanse",
            "MetaCyc: CPD-20953"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 260.51,
        "deltagerr": 1.17,
        "formula": "C15H27N3O",
        "id": "cpd34283",
        "inchikey": "VOBHXZCDAVEXEY-JSGCOSHPSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.398,
        "name": "(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.89",
        "pkb": "1:16:10.21;1:17:8.43;1:19:-3.32",
        "smiles": "C[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tetradecan-1-yl acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: tetradecan-1-yl acetate; tetradecanoyl acetate",
            "MetaCyc: CPD-17818"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 254.74,
        "deltagerr": 1.25,
        "formula": "C16H32O2",
        "id": "cpd34284",
        "inchikey": "IOUUIFSIQMVYKP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.428,
        "name": "tetradecan-1-yl acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-6.99",
        "smiles": "CCCCCCCCCCCCCCOC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-dec-3-en-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-dec-3-en-2-one",
            "MetaCyc: CPD-16996"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.3,
        "deltagerr": 0.79,
        "formula": "C10H18O",
        "id": "cpd34285",
        "inchikey": "JRPDANVNRUIUAB-CMDGGOBGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 154.252,
        "name": "(E)-dec-3-en-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.85",
        "pkb": "1:11:-4.57",
        "smiles": "CCCCCC/C=C/C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2H-pyran",
        "abstract_compound": null,
        "aliases": [
            "Name: 2H-pyran",
            "MetaCyc: CPD-15489"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 59.18,
        "deltagerr": 1.58,
        "formula": "C5H6O",
        "id": "cpd34286",
        "inchikey": "MGADZUXDNSDTHW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 82.102,
        "name": "2H-pyran",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.75",
        "smiles": "C1=CCOC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[Fe2(Cit2)]2-",
        "abstract_compound": null,
        "aliases": [
            "Name: [Fe2(Cit2)]2-; di-iron dicitrate; diferric dicitrate",
            "MetaCyc: CPD-19318"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34287",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "[Fe2(Cit2)]2-",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monacolin L lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: monacolin L lactone",
            "MetaCyc: CPD-16904"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.78,
        "deltagerr": 2.28,
        "formula": "C19H28O3",
        "id": "cpd34288",
        "inchikey": "BKZPCUPKVCPRQW-MHMDBQTNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.428,
        "name": "monacolin L lactone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.91",
        "pkb": "1:20:-2.84;1:21:-7.07",
        "smiles": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-alpha-L-erythro-hex-4-enopyranuronate-beta-D-mannuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-alpha-L-erythro-hex-4-enopyranuronate-beta-D-mannuronate",
            "MetaCyc: CPD-17708"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -282.1,
        "deltagerr": 0.94,
        "formula": "C12H14O12",
        "id": "cpd34289",
        "inchikey": "LLVVMXFNKAHVEZ-RFLUTDSNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.235,
        "name": "4-deoxy-alpha-L-erythro-hex-4-enopyranuronate-beta-D-mannuronate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.67;1:14:12.28;1:15:13.00;1:16:14.08;1:17:2.68;1:19:3.39;1:21:11.28",
        "pkb": "1:13:-3.45;1:14:-3.95;1:15:-3.69;1:16:-3.95;1:21:-4.40",
        "smiles": "O=C([O-])C1=C[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](O)[C@@H](O)[C@H]2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2-aminobenzoyl)acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2-aminobenzoyl)acetyl-CoA",
            "MetaCyc: CPD-19113"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -382.88,
        "deltagerr": 2.11,
        "formula": "C30H39N8O18P3S",
        "id": "cpd34290",
        "inchikey": "OLOTULRNHWZRKJ-FUEUKBNZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 924.662,
        "name": "(2-aminobenzoyl)acetyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:11.49;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:35:4.89;1:36:-7.46;1:37:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,6-bis(cyclohexyloximinocarbonyl)hexane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,6-bis(cyclohexyloximinocarbonyl)hexane; N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester; RHC-80267; RHC80267; Rhc 80267",
            "MetaCyc: CPD-21486"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -20.28,
        "deltagerr": 8.18,
        "formula": "C20H34N4O4",
        "id": "cpd34291",
        "inchikey": "RXSVYGIGWRDVQC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 394.513,
        "name": "1,6-bis(cyclohexyloximinocarbonyl)hexane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:13.60;1:22:14.10",
        "pkb": "1:23:2.07;1:24:1.47",
        "smiles": "O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-keto-2-pentenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-keto-2-pentenal",
            "MetaCyc: CPD-21221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.95,
        "deltagerr": 0.73,
        "formula": "C5H6O2",
        "id": "cpd34292",
        "inchikey": "GBLMMVFQENXAFZ-NSCUHMNNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 98.101,
        "name": "4-keto-2-pentenal",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.61",
        "pkb": "1:6:-6.00",
        "smiles": "CC(=O)/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-1-Bbenzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-Bbenzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-; 5-hydroxy-4',6,7-trimethoxyflavone; 5-hydroxy-6,7,4'-trimethoxyflavone; 7-O-methylpectolinarigenin; flavone, 5-hydroxy-4',6,7-trimethoxy-; psathyrotin; salvigenin",
            "MetaCyc: CPD-15477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -103.57,
        "deltagerr": 2.75,
        "formula": "C18H16O6",
        "id": "cpd34293",
        "inchikey": "QCDYOIZVELGOLZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.321,
        "name": "4H-1-Bbenzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.94",
        "pkb": "1:19:-8.14;1:20:-5.57;1:21:-4.38;1:22:-4.85;1:23:-5.76;1:24:-5.27",
        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydrogen phosphide",
        "abstract_compound": null,
        "aliases": [
            "Name: hydrogen phosphide; hydrogen phosphine; phosphane; phosphorus trihydride; trihydridophosphorus",
            "MetaCyc: CPD-21528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "H3P",
        "id": "cpd34294",
        "inchikey": "XYFCBTPGUUZFHI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 36.013,
        "name": "hydrogen phosphide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:1:-5.52",
        "smiles": "P",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delphinidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
            "MetaCyc: CPD-15288"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H23O16",
        "id": "cpd34295",
        "inchikey": "XISWFINDKWMOOA-AWKPNKRMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 578.439,
        "name": "delphinidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:7.29;1:27:6.37;1:28:10.77;1:29:13.20;1:30:14.09;1:32:7.88;1:35:12.30;1:37:3.13",
        "pkb": "1:26:-5.87;1:27:-5.97;1:28:-6.05;1:29:-6.05;1:30:-3.91;1:32:-6.71;1:35:-3.95",
        "smiles": "O=C(C[C@@H](O)C(=O)[O-])OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-keto palmitic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-keto palmitic acid; 3-ketopalmitate; 3-oxo-hexdecanoate; 3-oxo-palmitate; 3-oxohexadecanoic acid",
            "MetaCyc: CPD-16497"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 190.99,
        "deltagerr": 1.19,
        "formula": "C16H29O3",
        "id": "cpd34296",
        "inchikey": "ASICPMTWQSESKX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.403,
        "name": "3-keto palmitic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.48;1:18:4.44",
        "pkb": "1:17:-7.54",
        "smiles": "CCCCCCCCCCCCCC(=O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galbonolide A",
        "abstract_compound": null,
        "aliases": [
            "Name: galbonolide A; rustmicin",
            "MetaCyc: CPD-19528"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.16,
        "deltagerr": 3.45,
        "formula": "C21H32O6",
        "id": "cpd34297",
        "inchikey": "WOFFENQLRMDHKE-CJAJMRFHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.48,
        "name": "galbonolide A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.43;1:22:15.12;1:25:12.75",
        "pkb": "1:22:-3.15;1:23:-8.57;1:24:-7.15;1:25:-4.06;1:26:-4.74",
        "smiles": "C=C1/C=C(\\C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)C/C(OC)=C/[C@@H](C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-blasticidin S",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-blasticidin S",
            "MetaCyc: CPD-17168"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 259.99,
        "deltagerr": 2.55,
        "formula": "C23H38N9O6",
        "id": "cpd34298",
        "inchikey": "CMEAFYGYVWZYDO-QERJWTBHSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.61,
        "name": "L-leucyl-blasticidin S",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:13.60;1:36:3.04",
        "pkb": "1:24:8.40;1:26:12.04;1:30:4.23;1:31:-1.28",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCN(C)C(N)=[NH2+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-hydroxy-(9Z)-hexadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hydroxy-(9Z)-hexadecenoyl-CoA; (S)-3-hydroxy-16:1-delta9-CoA; (S)-3-hydroxy-9-cis-hexadecenoyl-CoA",
            "MetaCyc: CPD-19155"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -185.36,
        "deltagerr": 2.49,
        "formula": "C37H60N7O18P3S",
        "id": "cpd34299",
        "inchikey": "ZIRSQPAPHGZDIL-VSCXGISKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1015.898,
        "name": "(S)-3-hydroxy-(9Z)-hexadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:48:-3.87",
        "smiles": "CCCCCC/C=C\\CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "x-HEP-1:5",
        "abstract_compound": null,
        "aliases": [
            "Name: x-HEP-1:5",
            "MetaCyc: X-HEP-1:5"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34300",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "x-HEP-1:5",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,1-benzoxazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,1-benzoxazole; anthranil",
            "MetaCyc: CPD-16173"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.34,
        "deltagerr": 1.77,
        "formula": "C7H5NO",
        "id": "cpd34301",
        "inchikey": "FZKCAHQKNJXICB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.123,
        "name": "2,1-benzoxazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:8:-0.72;1:9:-6.92",
        "smiles": "c1ccc2nocc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "A-90289 A",
        "abstract_compound": null,
        "aliases": [
            "Name: A-90289 A",
            "MetaCyc: CPD-15247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -759.84,
        "deltagerr": 5.71,
        "formula": "C53H86N5O25S",
        "id": "cpd34302",
        "inchikey": "CGOLKKPNSFPTKB-JPWATHADSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1225.341,
        "name": "A-90289 A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:7.83;1:37:19.91;1:56:13.95;1:64:12.36;1:69:2.71;1:70:-1.92",
        "pkb": "1:54:8.84;1:57:6.55;1:64:-3.95",
        "smiles": "CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC(C3N=CC(=O)NC3=O)[C@H](OS(=O)(=O)[O-])[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-])OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-di-O-(beta-glucopyranosyl) pelargonidin 6\"-O-4,6\"'-O-1-cyclic malate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-di-O-(beta-glucopyranosyl) pelargonidin 6\"-O-4,6\"'-O-1-cyclic malate",
            "MetaCyc: CPD-15294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H32O18",
        "id": "cpd34303",
        "inchikey": "MDSZBCFPVUABGB-IARMHKLFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 693.591,
        "name": "3,5-di-O-(beta-glucopyranosyl) pelargonidin 6\"-O-4,6\"'-O-1-cyclic malate",
        "notes": [
            "GC"
        ],
        "pka": "1:32:8.37;1:33:6.66;1:34:12.69;1:37:13.24;1:38:13.94;1:39:14.80;1:40:12.28;1:41:11.82",
        "pkb": "1:32:-5.58;1:33:-5.92;1:34:-3.92;1:37:-3.65;1:38:-3.68;1:39:-3.68;1:40:-3.95;1:41:-3.95",
        "smiles": "O=C1CC(O)C(=O)OC[C@@H]2O[C@H](Oc3cc([O-])cc4[o+]c(-c5ccc(O)cc5)c(cc34)O[C@@H]3O[C@H](CO1)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-L-rhamnosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-L-rhamnosamine",
            "MetaCyc: CPD-15682"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd34304",
        "inchikey": "XOCCAGJZGBCJME-WEAIKQDOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "N-acetyl-beta-L-rhamnosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.89;1:11:13.57;1:12:14.52;1:13:11.63",
        "pkb": "1:10:-1.57;1:11:-3.60;1:12:-3.52;1:13:-4.23;1:14:-4.52",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-amino-4H-[1,2]dithiolo[4,3-b]pyrrol-5-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-amino-4H-[1,2]dithiolo[4,3-b]pyrrol-5-one; holothin",
            "MetaCyc: CPD-17948"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.45,
        "deltagerr": 2.49,
        "formula": "C5H4N2OS2",
        "id": "cpd34305",
        "inchikey": "JSZVYHFPIFBAHE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.219,
        "name": "6-amino-4H-[1,2]dithiolo[4,3-b]pyrrol-5-one",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.77",
        "pkb": "1:6:-0.66",
        "smiles": "Nc1c2sscc-2[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melleolide D",
        "abstract_compound": null,
        "aliases": [
            "Name: melleolide D",
            "MetaCyc: CPD-20170"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -257.58,
        "deltagerr": 9.37,
        "formula": "C24H31ClO8",
        "id": "cpd34306",
        "inchikey": "PSCSRVBGZZBKIW-IQEKTTGQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.957,
        "name": "melleolide D",
        "notes": [
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        "source": "Primary Database"
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        "abbreviation": "4-methylphenyl methylcobamide",
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            "Name: 4-methylphenyl methylcobamide; 4-methylphenyl-Cobeta-methylcobamide; p-cresolyl methylcobamide",
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        "name": "4-methylphenyl methylcobamide",
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        "source": "Primary Database"
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    {
        "abbreviation": "(Z)-N,N'-(but-2-ene-2,3-diyl)diacetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (Z)-N,N'-(but-2-ene-2,3-diyl)diacetamide; BDNA",
            "MetaCyc: CPD-15902"
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        "mass": 170.211,
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        "smiles": "CC(=O)N/C(C)=C(/C)NC(C)=O",
        "source": "Primary Database"
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        "abbreviation": "deoxymupirocin C",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxymupirocin C",
            "MetaCyc: CPD-21465"
        ],
        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.92,
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        "mass": 479.589,
        "name": "deoxymupirocin C",
        "notes": [
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        "pka": "1:27:18.20;1:29:4.83;1:31:8.27",
        "pkb": "1:27:-1.40;1:30:-6.79;1:31:-4.11;1:32:-8.23;1:34:-4.23",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "7,4'-dimethylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,4'-dimethylquercetin; quercetin 7,4'-dimethyl ether",
            "MetaCyc: CPD-14948"
        ],
        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 330.293,
        "name": "7,4'-dimethylquercetin",
        "notes": [
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        "pka": "1:18:10.20;1:19:7.15;1:21:9.00",
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        "smiles": "COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1",
        "source": "Primary Database"
    },
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        "abbreviation": "SW-163D",
        "abstract_compound": null,
        "aliases": [
            "Name: SW-163D",
            "MetaCyc: CPD-18542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C53H62N10O14S2",
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        "inchikey": "HBQDLHJADJTNRK-LIXMYSHJSA-N",
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        "linked_compound": null,
        "mass": 1127.251,
        "name": "SW-163D",
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        "pka": "1:54:11.27;1:55:10.67;1:58:15.62;1:59:16.23;1:64:7.73;1:65:8.33",
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        "smiles": "CS[C@@H]1SC[C@H]2C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(=O)N[C@@H](C)C(=O)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15alpha)-15-hydroxy-3,11,23-trioxolanost-8-en-26-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: (15alpha)-15-hydroxy-3,11,23-trioxolanost-8-en-26-oate; ganolucidate A; ganolucidic acid A",
            "MetaCyc: CPD-17999"
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        "mass": 499.666,
        "name": "(15alpha)-15-hydroxy-3,11,23-trioxolanost-8-en-26-oate",
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        "pka": "1:36:4.35",
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        "smiles": "CC(CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1-palmitoyl-2-palmitoleoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1-palmitoyl-2-palmitoleoylglycerol",
            "MetaCyc: CPD-18358"
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        "charge": -2,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 950.051,
        "name": "CDP-1-palmitoyl-2-palmitoleoylglycerol",
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        "pka": "1:45:19.22;1:50:14.03;1:51:12.56;1:54:3.20;1:56:1.82",
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        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzoyl cyanide",
        "abstract_compound": null,
        "aliases": [
            "Name: benzoyl cyanide; oxo(phenyl)acetonitrile; phenylglyoxylonitrile",
            "MetaCyc: CPD-19250"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.15,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.134,
        "name": "benzoyl cyanide",
        "notes": [
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        "pka": "",
        "pkb": "1:10:-9.22",
        "smiles": "N#CC(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(11Z-octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycerol-3-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(11Z-octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycerol-3-phosphate; 1-cis-vaccenoyl-2-palmitoleoyl phosphatidate; 1-cis-vaccenoyl-2-palmitoleoyl-sn-glycerol-3-phosphate; 18:1-16:1-PA",
            "MetaCyc: CPD-18351"
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        "charge": -2,
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        "mass": 670.905,
        "name": "1-(11Z-octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycerol-3-phosphate",
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        "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-methyl-4-O-[2,4-di-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
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        "aliases": [
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            "MetaCyc: CPD-18685"
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        "charge": 0,
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        "mass": 632.658,
        "name": "O-methyl-4-O-[2,4-di-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
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        "pka": "1:30:13.63;1:31:13.16;1:32:12.74;1:33:12.16",
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        "smiles": "COC(=O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-O-beta-D-glucopyranosyl steviol",
        "abstract_compound": null,
        "aliases": [
            "Name: 19-O-beta-D-glucopyranosyl steviol; glucosilsteviol; steviolmonoside",
            "MetaCyc: CPD-14502"
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        "charge": -1,
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        "deltag": 10000000.0,
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        "is_core": 0,
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        "mass": 480.597,
        "name": "19-O-beta-D-glucopyranosyl steviol",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "20,21-diprenylterpendole J",
        "abstract_compound": null,
        "aliases": [
            "Name: 20,21-diprenylterpendole J",
            "MetaCyc: CPD-17200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H59NO5",
        "id": "cpd34318",
        "inchikey": "UGMIZDAXWBVEKZ-YXRIEBEFSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 657.932,
        "name": "20,21-diprenylterpendole J",
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        "pka": "1:43:16.78;1:44:12.79;1:45:13.41",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-[O-(beta-D-glucopyranosyl)]-tylosin",
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        "aliases": [
            "Name: 2'-[O-(beta-D-glucopyranosyl)]-tylosin",
            "MetaCyc: CPD-15959"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "mass": 1079.261,
        "name": "2'-[O-(beta-D-glucopyranosyl)]-tylosin",
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        "pka": "1:55:15.20;1:59:13.12;1:60:13.55;1:61:14.28;1:62:12.71;1:63:12.10;1:64:14.72",
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    },
    {
        "abbreviation": "auraviketone",
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        "aliases": [
            "Name: auraviketone",
            "MetaCyc: CPD-15807"
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        "mass": 396.353,
        "name": "auraviketone",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "8-chloroquinolin-2(1H)-one",
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        "aliases": [
            "Name: 8-chloroquinolin-2(1H)-one",
            "MetaCyc: CPD-15140"
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        "mass": 179.605,
        "name": "8-chloroquinolin-2(1H)-one",
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        "pkb": "1:12:-2.27",
        "smiles": "O=c1ccc2cccc(Cl)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methoxy-trans-mycolate (M. tuberculosis)",
        "abstract_compound": null,
        "aliases": [
            "Name: methoxy-trans-mycolate (M. tuberculosis); methoxy-trans-mycolic acid (M. tuberculosis)",
            "MetaCyc: CPD-19455"
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        "charge": -1,
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        "mass": 1253.252,
        "name": "methoxy-trans-mycolate (M. tuberculosis)",
        "notes": [
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        "pka": "1:86:14.97;1:87:4.79",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-3-[(2,5-dihydroxyphenyl)sulfanyl]propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-3-[(2,5-dihydroxyphenyl)sulfanyl]propanoate",
            "MetaCyc: CPD-20209"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -121.24,
        "deltagerr": 1.33,
        "formula": "C9H11NO4S",
        "id": "cpd34323",
        "inchikey": "PPIPYRLQCKPBQF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 229.25,
        "name": "2-amino-3-[(2,5-dihydroxyphenyl)sulfanyl]propanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:11.43;1:12:9.66;1:14:1.51",
        "pkb": "1:10:8.93;1:11:-5.61;1:12:-5.76",
        "smiles": "[NH3+]C(CSc1cc(O)ccc1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(5-methyl)hexanoyl-6-(2-methyl)butyrate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(5-methyl)hexanoyl-6-(2-methyl)butyrate",
            "MetaCyc: CPD-20301"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -512.01,
        "deltagerr": 3.38,
        "formula": "C34H58O15",
        "id": "cpd34324",
        "inchikey": "FNIUBSIDCASCHN-KBNKRYIKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 706.823,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(5-methyl)hexanoyl-6-(2-methyl)butyrate",
        "notes": [
            "GC"
        ],
        "pka": "1:35:14.79;1:36:13.39;1:38:13.99;1:39:12.09",
        "pkb": "1:35:-2.98;1:36:-3.46;1:37:-7.06;1:38:-3.69;1:39:-4.04;1:44:-3.98;1:48:-4.60;1:49:-5.34",
        "smiles": "CCC(C)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@@H](OC(=O)CCCC(C)C)[C@@H]1OC(=O)C(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ent-8alpha-hydroxylabd-13-en-15-yl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: ent-8alpha-hydroxylabd-13-en-15-yl diphosphate",
            "MetaCyc: CPD-20257"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -454.6,
        "deltagerr": 3.56,
        "formula": "C20H36O8P2",
        "id": "cpd34325",
        "inchikey": "ZDGVATANBJCRHY-FFIUSHDYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.439,
        "name": "ent-8alpha-hydroxylabd-13-en-15-yl diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:22:1.77;1:24:7.42;1:26:3.20",
        "pkb": "1:21:-0.44",
        "smiles": "C/C(=C\\COP(=O)([O-])OP(=O)([O-])O)CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dibenzodiazepinone",
        "abstract_compound": null,
        "aliases": [
            "Name: dibenzodiazepinone",
            "MetaCyc: CPD-16634"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 139.22,
        "deltagerr": 2.07,
        "formula": "C13H10N2O",
        "id": "cpd34326",
        "inchikey": "KVVFXAAMMFTLGN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 210.235,
        "name": "dibenzodiazepinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:17.02;1:15:15.79",
        "pkb": "1:14:-1.95;1:16:-6.40",
        "smiles": "O=C1Nc2ccccc2Nc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MIPC-4 (C24)",
        "abstract_compound": null,
        "aliases": [
            "Name: MIPC-4 (C24); MIPC-D (C24); Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0); mannosylinositol phosphorylceramide D (18:0/24:0); mannosylinositol phosphorylceramide D (C24)",
            "MetaCyc: CPD-16395"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -695.96,
        "deltagerr": 4.43,
        "formula": "C54H105NO19P",
        "id": "cpd34327",
        "inchikey": "YQMSFXBUDJRUEI-HKIMYPFESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1103.393,
        "name": "MIPC-4 (C24)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:55:12.70;1:60:11.76;1:61:13.37;1:62:13.78;1:65:13.04;1:66:14.77;1:67:12.27;1:69:1.84",
        "pkb": "1:60:-4.02;1:61:-3.65;1:62:-3.68;1:65:-3.65;1:66:-3.67;1:67:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-cyclopenin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-cyclopenin; (-)-cyclopenine",
            "MetaCyc: CPD-18296"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.11,
        "deltagerr": 4.15,
        "formula": "C17H14N2O3",
        "id": "cpd34328",
        "inchikey": "APLKWZASYUZSBL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.309,
        "name": "(-)-cyclopenin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:11.49",
        "pkb": "1:20:-2.73;1:22:-5.79",
        "smiles": "CN1C(=O)c2ccccc2NC(=O)C12OC2c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-perylenebutylmethylphosphonic-acid-p-nitrophenyl ester",
        "abstract_compound": null,
        "aliases": [
            "Name: O-perylenebutylmethylphosphonic-acid-p-nitrophenyl ester; PerMBP",
            "MetaCyc: CPD-16477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H26NO5P",
        "id": "cpd34329",
        "inchikey": "TZCMIDUYESNULG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 523.524,
        "name": "O-perylenebutylmethylphosphonic-acid-p-nitrophenyl ester",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:35:-8.01",
        "smiles": "CP(=O)(OCCCCc1ccc2c3cccc4cccc(c5cccc1c52)c43)Oc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy-nonanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy-nonanoyl-CoA",
            "MetaCyc: CPD-15658"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -332.48,
        "deltagerr": 2.05,
        "formula": "C30H48N7O18P3S",
        "id": "cpd34330",
        "inchikey": "PDYUUZANEPCZPL-JOQFVOQGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 919.727,
        "name": "(3R)-hydroxy-nonanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.61;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:41:-3.87",
        "smiles": "CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z)-17-hydroxyoctadec-9-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-17-hydroxyoctadec-9-enoate; 17-hydroxyoleate",
            "MetaCyc: CPD-16894"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 243.13,
        "deltagerr": 1.33,
        "formula": "C18H33O3",
        "id": "cpd34331",
        "inchikey": "UMIZOHMCQYCZRX-IHWYPQMZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.457,
        "name": "(9Z)-17-hydroxyoctadec-9-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:17.68;1:21:4.99",
        "pkb": "1:19:-1.63",
        "smiles": "CC(O)CCCCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide",
            "MetaCyc: CPD-19997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H10N2O3S",
        "id": "cpd34332",
        "inchikey": "XGEBWCHNAZADCZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 262.283,
        "name": "5-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.15",
        "pkb": "1:15:-4.65",
        "smiles": "Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)s1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudaneol",
        "abstract_compound": null,
        "aliases": [
            "Name: illudaneol",
            "MetaCyc: CPD-20153"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.06,
        "deltagerr": 2.29,
        "formula": "C15H22O3",
        "id": "cpd34333",
        "inchikey": "GHFRGNHGUDJTGJ-OAHLLOKOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.337,
        "name": "illudaneol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.93;1:18:13.75",
        "pkb": "1:16:-2.39;1:17:-7.13;1:18:-3.34",
        "smiles": "CC1=C(CCO)[C@@](C)(O)C2=C(CC(C)(C)C2)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-5-chloro-4-hydroxyhex-2-enedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-5-chloro-4-hydroxyhex-2-enedioate",
            "MetaCyc: CPD-19734"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -183.69,
        "deltagerr": 0.9,
        "formula": "C6H5ClO5",
        "id": "cpd34334",
        "inchikey": "MMZKOYLBMYQCEQ-UPHRSURJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.555,
        "name": "(2Z)-5-chloro-4-hydroxyhex-2-enedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:13.77;1:9:4.01;1:11:3.23",
        "pkb": "1:8:-3.50",
        "smiles": "O=C([O-])/C=C\\C(O)C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11E)-10-oxo-13-hydroxy-octadec-11-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11E)-10-oxo-13-hydroxy-octadec-11-enoate; 10-oxo-13-hydroxy-11-octadecenoate; 10-oxo-13-hydroxy-11-octadecenoic acid; 9-gamma-ketol (linoleic acid)",
            "MetaCyc: CPD-19383"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 193.96,
        "deltagerr": 1.27,
        "formula": "C18H31O4",
        "id": "cpd34335",
        "inchikey": "CZGIUGHMJZYXNX-CCEZHUSRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.44,
        "name": "(11E)-10-oxo-13-hydroxy-octadec-11-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:14.85;1:21:5.02",
        "pkb": "1:19:-2.86;1:20:-5.66",
        "smiles": "CCCCCC(O)/C=C/C(=O)CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxocyclopiazonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxocyclopiazonate; 2-oxocyclopiazonic acid",
            "MetaCyc: CPD-17093"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H19N2O4",
        "id": "cpd34336",
        "inchikey": "KPZUTHBIYITCQF-VHSSQCAVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 351.381,
        "name": "2-oxocyclopiazonate",
        "notes": [
            "GC"
        ],
        "pka": "1:15:11.91;1:16:14.51;1:21:17.35;1:23:5.04",
        "pkb": "1:23:-6.37;1:25:-4.20;1:26:-0.36",
        "smiles": "C/C([O-])=C1\\C(=O)[C@@H]2[C@H]3C4C(=O)Nc5cccc(c54)C[C@H]3C(C)(C)N2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyl-3-sulfanylbutan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyl-3-sulfanylbutan-1-ol",
            "MetaCyc: CPD-21110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -37.76,
        "deltagerr": 0.75,
        "formula": "C5H12OS",
        "id": "cpd34337",
        "inchikey": "RFMHFOPFUZZBAD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.209,
        "name": "2-methyl-3-sulfanylbutan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.51;1:7:10.05",
        "pkb": "1:6:-2.60",
        "smiles": "CC(S)C(C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-phenyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-phenyl-L-cysteine",
            "MetaCyc: CPD-21125"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.28,
        "deltagerr": 1.11,
        "formula": "C9H11NO2S",
        "id": "cpd34338",
        "inchikey": "XYUBQWNJDIAEES-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 197.251,
        "name": "S-phenyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:2.19",
        "pkb": "1:10:9.09",
        "smiles": "[NH3+][C@@H](CSc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,2'R)-beta-carotene-2,2'-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,2'R)-beta-carotene-2,2'-diol; (2R,2'R)-dihydroxy-all-trans-beta-carotene",
            "MetaCyc: CPD-15034"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 690.55,
        "deltagerr": 5.16,
        "formula": "C40H56O2",
        "id": "cpd34339",
        "inchikey": "YNQCUMWYQVISHF-NAYUYCLGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.881,
        "name": "(2R,2'R)-beta-carotene-2,2'-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:19.49;1:42:19.49",
        "pkb": "1:41:-0.53;1:42:-1.14",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC[C@H](O)C2(C)C)C(C)(C)[C@@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3alpha-hydroxy-3,5-dihydromonacolin L acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3alpha-hydroxy-3,5-dihydromonacolin L acid",
            "MetaCyc: CPD-16906"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -141.6,
        "deltagerr": 1.79,
        "formula": "C19H31O5",
        "id": "cpd34340",
        "inchikey": "MRKCPMGQBNMKTA-GBRHIFDWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 339.451,
        "name": "3alpha-hydroxy-3,5-dihydromonacolin L acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:14.89;1:21:15.59;1:22:18.42;1:24:4.17",
        "pkb": "1:20:-2.72;1:21:-2.84;1:22:-1.30",
        "smiles": "C[C@@H]1CC[C@H]2C(=C[C@@H](O)[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ristocetin",
        "abstract_compound": null,
        "aliases": [
            "Name: ristocetin",
            "MetaCyc: CPD0-2606"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C95H112N8O44",
        "id": "cpd34341",
        "inchikey": "VUOPFFVAZTUEGW-FBMDODLCSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2069.957,
        "name": "ristocetin",
        "notes": [
            "GC"
        ],
        "pka": "1:98:10.18;1:99:10.77;1:106:8.20;1:107:9.10;1:108:8.72;1:109:9.44",
        "pkb": "1:96:9.78;1:97:7.09;1:106:-5.73;1:107:-6.09;1:108:-6.33;1:109:-6.01",
        "smiles": "COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H]([NH3+])c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O[C@@H]3O[C@H](COC4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mogroside IE",
        "abstract_compound": null,
        "aliases": [
            "Name: mogroside IE",
            "MetaCyc: CPD-20464"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -273.7,
        "deltagerr": 9.7,
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 638.88,
        "name": "mogroside IE",
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            "GC"
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        "pkb": "1:37:-2.98;1:38:-3.23;1:39:-0.16;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-3.09;1:45:-4.36",
        "smiles": "C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-; ladanein",
            "MetaCyc: CPD-15632"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.22,
        "deltagerr": 2.59,
        "formula": "C17H14O6",
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        "linked_compound": null,
        "mass": 314.294,
        "name": "5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-",
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            "GC",
            "EQ"
        ],
        "pka": "1:19:12.58;1:20:7.59",
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        "smiles": "COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,5-dimethylorsellinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,5-dimethylorsellinate; 3,5-dimethylorsellinic acid",
            "MetaCyc: CPD-17316"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -41.69,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 195.194,
        "name": "3,5-dimethylorsellinate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:10.60;1:12:14.91;1:13:2.99",
        "pkb": "1:11:-5.73;1:12:-5.93",
        "smiles": "Cc1c(C)c(C(=O)[O-])c(O)c(C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5-trichloro-6-(glutathion-S-yl)-hydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-trichloro-6-(glutathion-S-yl)-hydroquinone; GS-TriCH; S-glutathionyl-TriCH; S-glutathionyl-trichloro-p-hydroquinone",
            "MetaCyc: CPD-19763"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -264.26,
        "deltagerr": 2.94,
        "formula": "C16H16Cl3N3O8S",
        "id": "cpd34345",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 517.745,
        "name": "2,3,5-trichloro-6-(glutathion-S-yl)-hydroquinone",
        "notes": [
            "GC"
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        "pka": "1:21:13.79;1:22:11.56;1:25:3.11;1:26:6.47;1:27:8.28;1:30:1.66",
        "pkb": "1:20:9.35;1:26:-7.48;1:27:-7.20",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSc1c(O)c(Cl)c(Cl)c([O-])c1Cl)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "molybdenum cofactor (xanthine dehydrogenase)",
        "abstract_compound": null,
        "aliases": [
            "Name: molybdenum cofactor (xanthine dehydrogenase); sulfurated eukaryotic molybdenum cofactor",
            "MetaCyc: CPD-15871"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H10MoN5O8PS3",
        "id": "cpd34346",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 551.311,
        "name": "molybdenum cofactor (xanthine dehydrogenase)",
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            "GC"
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        "pka": "1:11:17.61;1:13:18.79;1:15:7.83;1:17:1.23;1:19:6.22;1:27:3.01",
        "pkb": "1:11:-3.10;1:14:0.06",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo](=O)([O-])(=S)S3)[C@@H](COP(=O)([O-])[O-])O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apicidin B",
        "abstract_compound": null,
        "aliases": [
            "Name: apicidin B",
            "MetaCyc: CPD-17971"
        ],
        "charge": 0,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 609.764,
        "name": "apicidin B",
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            "GC",
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            "EQU"
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        "pka": "1:34:11.37;1:35:10.80;1:36:12.09",
        "pkb": "1:40:-5.85;1:41:-4.72;1:42:-3.80;1:43:-3.02",
        "smiles": "CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin O-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin O-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
            "MetaCyc: CPD-15000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H44O22",
        "id": "cpd34348",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 887.777,
        "name": "cyanidin O-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:42:9.42;1:43:7.45;1:44:8.12;1:45:6.39;1:46:11.48;1:53:13.16;1:54:12.59;1:55:12.12",
        "pkb": "1:42:-5.95;1:43:-5.87;1:44:-6.39;1:45:-5.97;1:46:-6.34;1:53:-3.69;1:54:-3.95;1:55:-3.95",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',4'-dimethoxy 4-hydroxy chalcone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',4'-dimethoxy 4-hydroxy chalcone",
            "MetaCyc: CPD-19565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.19,
        "deltagerr": 2.12,
        "formula": "C17H16O4",
        "id": "cpd34349",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 284.311,
        "name": "2',4'-dimethoxy 4-hydroxy chalcone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.03",
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        "smiles": "COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-hydroxyhexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxyhexadecanoate; (R)-2-hydroxyhexadecanoic acid; (R)-2-hydroxypalmitate; (R)-2-hydroxypalmitic acid",
            "MetaCyc: CPD-14716"
        ],
        "charge": -1,
        "comprised_of": null,
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        "formula": "C16H31O3",
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        "linked_compound": null,
        "mass": 271.419,
        "name": "(R)-2-hydroxyhexadecanoate",
        "notes": [
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        "pka": "1:17:14.28;1:18:4.26",
        "pkb": "1:17:-3.80",
        "smiles": "CCCCCCCCCCCCCC[C@@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phospho-D-arabinonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phospho-D-arabinonate",
            "MetaCyc: CPD-18734"
        ],
        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 0.31,
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        "linked_compound": null,
        "mass": 243.087,
        "name": "5-phospho-D-arabinonate",
        "notes": [
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            "EQU"
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        "pka": "1:6:13.75;1:7:15.01;1:8:12.78;1:9:3.45;1:11:1.48;1:12:6.62",
        "pkb": "1:6:-3.55;1:7:-3.72;1:8:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mercuric acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: mercuric acetate; mercuric diacetate; mercury (2+) acetate; mercury (II) acetate",
            "MetaCyc: CPD-17221"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -56.07,
        "deltagerr": 0.2,
        "formula": "C4H6HgO4",
        "id": "cpd34352",
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        "linked_compound": null,
        "mass": 318.679,
        "name": "mercuric acetate",
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            "GC",
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        "pka": "1:4:4.54;2:4:4.54;3:1:3.09",
        "pkb": "",
        "smiles": "CC(=O)[O-].CC(=O)[O-].[Hg+2]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl (2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl (2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate",
            "MetaCyc: CPD-20767"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C13H13N2O2",
        "id": "cpd34353",
        "inchikey": "BLNJASSNJNEKHB-LBPRGKRZSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.25,
        "name": "methyl (2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate",
        "notes": [
            "GC"
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        "pka": "1:1:15.77;1:15:16.38",
        "pkb": "1:16:-7.83",
        "smiles": "C#[N+][C@@H](Cc1c[nH]c2ccccc12)C(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetylneosolaniol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetylneosolaniol",
            "MetaCyc: CPD-18414"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H28O9",
        "id": "cpd34354",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 424.447,
        "name": "3-acetylneosolaniol",
        "notes": [
            "GC"
        ],
        "pka": "1:25:14.59",
        "pkb": "1:22:-6.54;1:23:-7.49;1:24:-7.01;1:25:-2.98;1:27:-3.93;1:30:-4.57",
        "smiles": "CC(=O)OC[C@]12C[C@H](O)C(C)=CC1OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isourolithin A 3-O-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: isourolithin A 3-O-glucuronide",
            "MetaCyc: CPD-20721"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -286.69,
        "deltagerr": 3.18,
        "formula": "C19H15O10",
        "id": "cpd34355",
        "inchikey": "AAJFARBDABAXSP-KSPMYQCISA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.321,
        "name": "isourolithin A 3-O-glucuronide",
        "notes": [
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        "pka": "1:16:19.80;1:20:8.28;1:21:14.76;1:22:13.27;1:23:12.22;1:24:3.18",
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        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2ccc(O)cc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trioxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trioxohexanoate",
            "MetaCyc: CPD-18974"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -120.36,
        "deltagerr": 1.06,
        "formula": "C6H5O5",
        "id": "cpd34356",
        "inchikey": "FZZFPTPSFVJXGD-UHFFFAOYSA-M",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 157.102,
        "name": "2,4,6-trioxohexanoate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:1:7.94;1:3:12.07;1:10:2.68",
        "pkb": "1:7:-7.00;1:8:-8.12;1:9:-9.98",
        "smiles": "O=CCC(=O)CC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "porifersta-7,25(27)-dienol",
        "abstract_compound": null,
        "aliases": [
            "Name: porifersta-7,25(27)-dienol",
            "MetaCyc: CPD-14902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.14,
        "deltagerr": 6.92,
        "formula": "C29H48O",
        "id": "cpd34357",
        "inchikey": "CMQUSRGUOMCHOZ-XCFYOIDPSA-N",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.698,
        "name": "porifersta-7,25(27)-dienol",
        "notes": [
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        "pka": "1:30:18.36",
        "pkb": "1:30:-1.33",
        "smiles": "C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6,10,14-tetramethylpentadecanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6,10,14-tetramethylpentadecanal; pristanal",
            "MetaCyc: CPD-14674"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 367.22,
        "deltagerr": 1.56,
        "formula": "C19H38O",
        "id": "cpd34358",
        "inchikey": "IZJRIIWUSIGEAJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 282.509,
        "name": "2,6,10,14-tetramethylpentadecanal",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:19:18.08",
        "pkb": "1:20:-7.01",
        "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5'-demethoxy-6-methoxypodophyllotoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5'-demethoxy-6-methoxypodophyllotoxin",
            "MetaCyc: CPD-16749"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -170.41,
        "deltagerr": 4.02,
        "formula": "C22H22O8",
        "id": "cpd34359",
        "inchikey": "OUBXNLHKULQZHY-XDNBZFNLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.411,
        "name": "5'-demethoxy-6-methoxypodophyllotoxin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:13.79",
        "pkb": "1:23:-3.33;1:24:-7.12;1:25:-4.27;1:26:-4.71;1:27:-5.07;1:29:-5.43;1:30:-5.93",
        "smiles": "COc1ccc([C@@H]2c3cc4c(c(OC)c3[C@H](O)C3COC(=O)C32)OCO4)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-carboxy-6-(methylsulfanyl)-2-oxohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxy-6-(methylsulfanyl)-2-oxohexanoate; 3-carboxy-6-(methylthio)-2-oxohexanoate",
            "MetaCyc: CPD-19491"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -80.17,
        "deltagerr": 1.07,
        "formula": "C8H10O5S",
        "id": "cpd34360",
        "inchikey": "WRGKTDWHJSBCJR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.224,
        "name": "3-carboxy-6-(methylsulfanyl)-2-oxohexanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.07;1:11:4.10;1:13:3.03",
        "pkb": "1:9:-9.95",
        "smiles": "CSCCCC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ala-Ala",
        "abstract_compound": null,
        "aliases": [
            "Name: L-Ala-L-Ala; L-alanyl-L-alanine",
            "MetaCyc: CPD-20348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -1.4,
        "deltagerr": 0.68,
        "formula": "C6H12N2O3",
        "id": "cpd34361",
        "inchikey": "DEFJQIDDEAULHB-IMJSIDKUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.172,
        "name": "Ala-Ala",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.82;1:11:3.73",
        "pkb": "1:7:8.39;1:9:-4.48",
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(glutathion-S-yl)-fenclorim",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(glutathion-S-yl)-fenclorim",
            "MetaCyc: CPD-21192"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -137.27,
        "deltagerr": 2.45,
        "formula": "C20H21ClN5O6S",
        "id": "cpd34362",
        "inchikey": "ORMLEFSJTSCINS-STQMWFEESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 494.929,
        "name": "4-(glutathion-S-yl)-fenclorim",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.12;1:24:11.95;1:29:3.46;1:32:1.39",
        "pkb": "1:22:9.31;1:25:-4.27;1:26:2.62",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSc1cc(Cl)nc(-c2ccccc2)n1)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(5-oxoisoxazolin-2-yl)-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(5-oxoisoxazolin-2-yl)-L-alanine; beta-(isoxazolin-5-on-2-yl)-L-alanine",
            "MetaCyc: CPD-16449"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -116.18,
        "deltagerr": 1.22,
        "formula": "C6H8N2O4",
        "id": "cpd34363",
        "inchikey": "BDHFFHBFJUZSBF-BYPYZUCNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 172.14,
        "name": "3-(5-oxoisoxazolin-2-yl)-L-alanine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:1.77",
        "pkb": "1:7:9.02;1:9:-7.32",
        "smiles": "[NH3+][C@@H](Cn1ccc(=O)o1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine Q nitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine Q nitrile",
            "MetaCyc: CPD-20788"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H27ClN2",
        "id": "cpd34364",
        "inchikey": "HFHQOKOLRORURO-KGVVXCLESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.966,
        "name": "ambiguine Q nitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:29:15.71",
        "pkb": "",
        "smiles": "C=C[C@]1(C)C2=C3c4c([nH]c5cccc(c45)C(C)(C)[C@H]3C[C@H]1Cl)C(C)(C)C(C#N)=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-pentenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-pentenoyl-CoA",
            "MetaCyc: CPD-20684"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -758.61,
        "deltagerr": 3.58,
        "formula": "C26H38N7O17P3S",
        "id": "cpd34365",
        "inchikey": "IKCIAVDGLNYEPT-ITLFWOPZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 845.604,
        "name": "3-pentenoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:30:4.89;1:31:-7.46;1:32:-1.06;1:36:-3.87",
        "smiles": "C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dideoxy-D-xylo-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dideoxy-D-xylo-hexose; 3,6-eoxy-aldehydo-D-galactose; aldehydo-abequose",
            "MetaCyc: CPD-16410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.01,
        "deltagerr": 0.26,
        "formula": "C6H12O4",
        "id": "cpd34366",
        "inchikey": "GNTQICZXQYZQNE-HSUXUTPPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "3,6-dideoxy-D-xylo-hexose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.55;1:9:13.40;1:10:14.17",
        "pkb": "1:7:-7.58;1:8:-3.01;1:9:-3.44;1:10:-3.18",
        "smiles": "C[C@@H](O)[C@H](O)C[C@@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "etopofos",
        "abstract_compound": null,
        "aliases": [
            "Name: etopofos; etopophos; etoposide phosphate",
            "MetaCyc: CPD-17609"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -547.97,
        "deltagerr": 6.51,
        "formula": "C29H31O16P",
        "id": "cpd34367",
        "inchikey": "LIQODXNTTZAGID-OCBXBXKTSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 666.528,
        "name": "etopofos",
        "notes": [
            "GC"
        ],
        "pka": "1:30:13.89;1:31:12.28;1:33:1.46;1:34:6.44",
        "pkb": "1:30:-3.69;1:31:-3.95;1:38:-3.77;1:42:-4.29;1:43:-5.29;1:44:-4.77",
        "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methylanthranilyl-adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methylanthranilyl-adenylate",
            "MetaCyc: CPD-18448"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -294.15,
        "deltagerr": 3.39,
        "formula": "C18H20N6O9P",
        "id": "cpd34368",
        "inchikey": "LDDGYUIUMXQXGN-KRQFVHPKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.365,
        "name": "3-hydroxy-4-methylanthranilyl-adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:17.47;1:25:10.44;1:26:13.98;1:27:12.46;1:30:-0.34",
        "pkb": "1:19:3.45;1:21:3.95;1:22:-7.46;1:23:-1.06;1:25:-5.56;1:26:-3.67;1:27:-3.85",
        "smiles": "Cc1ccc(C(=O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(N)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S,6S,8S,10R,12R,14R,15R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyl-triacontanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S,6S,8S,10R,12R,14R,15R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyl-triacontanoate; C37-hydroxyphthioceranate; C37-hydroxyphthioceranic acid",
            "MetaCyc: CPD-18708"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 649.84,
        "deltagerr": 2.94,
        "formula": "C37H73O3",
        "id": "cpd34369",
        "inchikey": "SPDPRVWYMSZLCQ-XPTSESCDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 565.982,
        "name": "(2S,4S,6S,8S,10R,12R,14R,15R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyl-triacontanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:19.07;1:39:5.07",
        "pkb": "1:38:-1.02",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methoxy-cis-mycolate (M. tuberculosis)",
        "abstract_compound": null,
        "aliases": [
            "Name: methoxy-cis-mycolate (M. tuberculosis); methoxy-cis-mycolic acid (M. tuberculosis)",
            "MetaCyc: CPD-19456"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 1635.83,
        "deltagerr": 7.38,
        "formula": "C86H169O4",
        "id": "cpd34370",
        "inchikey": "KDYXEOJBERYEPR-MZVGKBSZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1267.279,
        "name": "methoxy-cis-mycolate (M. tuberculosis)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:87:14.97;1:88:4.79",
        "pkb": "1:87:-2.93;1:90:-4.12",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC(C)CC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-4-[(2R)-2-amino-3-hydroxypropoxy]butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-4-[(2R)-2-amino-3-hydroxypropoxy]butanoate; dihydrorhizobitoxine",
            "MetaCyc: CPD-20104"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -143.66,
        "deltagerr": 0.75,
        "formula": "C7H17N2O4",
        "id": "cpd34371",
        "inchikey": "AMWXKTONOZFJHL-RITPCOANSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.222,
        "name": "(2S)-2-amino-4-[(2R)-2-amino-3-hydroxypropoxy]butanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.05;1:12:2.30",
        "pkb": "1:8:8.96;1:9:9.62;1:10:-2.78;1:13:-5.94",
        "smiles": "[NH3+][C@@H](CCOC[C@H]([NH3+])CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-6-hydroxypinoresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-6-hydroxypinoresinol",
            "MetaCyc: CPD-20976"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -156.55,
        "deltagerr": 3.36,
        "formula": "C20H22O7",
        "id": "cpd34372",
        "inchikey": "JGWZMWCBIAYEIJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 374.39,
        "name": "(+)-6-hydroxypinoresinol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.16;1:22:9.58;1:23:11.20",
        "pkb": "1:21:-5.10;1:22:-5.10;1:23:-4.53;1:24:-4.81;1:25:-5.29;1:26:-3.87;1:27:-4.37",
        "smiles": "COc1cc(C2OCC3C2COC3(O)c2ccc(O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-D-gulose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-D-gulose",
            "MetaCyc: CPD-15620"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.77,
        "deltagerr": 0.29,
        "formula": "C6H12O6",
        "id": "cpd34373",
        "inchikey": "GZCGUPFRVQAUEE-FSIIMWSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "aldehydo-D-gulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.85;1:9:13.07;1:10:14.04;1:11:12.26;1:12:14.98",
        "pkb": "1:7:-7.63;1:8:-2.97;1:9:-3.89;1:10:-3.52;1:11:-3.68;1:12:-3.64",
        "smiles": "O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol; alpha-D-GalNAc-(1->6)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19349"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 650.13,
        "deltagerr": 6.98,
        "formula": "C71H116N2O17P2",
        "id": "cpd34374",
        "inchikey": "LOTKWENHMDGLHJ-DZOZLFEPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1331.648,
        "name": "N-acetyl-alpha-D-galactosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:72:12.29;1:73:11.84;1:77:13.25;1:78:12.77;1:79:14.67;1:80:14.10;1:82:3.17;1:83:1.73",
        "pkb": "1:77:-3.63;1:78:-3.63;1:79:-3.52;1:80:-3.52",
        "smiles": "CC(=O)N[C@H]1[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lactenocin",
        "abstract_compound": null,
        "aliases": [
            "Name: lactenocin",
            "MetaCyc: CPD-15954"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H64NO14",
        "id": "cpd34375",
        "inchikey": "CFMSCYSETWZXRS-DPQTXAOLSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.922,
        "name": "lactenocin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:17.13;1:42:14.79;1:44:13.59;1:45:14.18;1:46:12.95;1:47:12.41",
        "pkb": "1:39:8.47;1:42:-2.97;1:44:-3.45;1:45:-3.61;1:46:-3.78;1:47:-3.68;1:48:-4.18",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deacetylvindorosine",
        "abstract_compound": null,
        "aliases": [
            "Name: deacetylvindorosine",
            "MetaCyc: CPD-19899"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H29N2O4",
        "id": "cpd34376",
        "inchikey": "HVBGZKVTJLINJW-AZNOBPCBSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 385.482,
        "name": "deacetylvindorosine",
        "notes": [
            "GC"
        ],
        "pka": "1:25:13.97;1:27:10.90",
        "pkb": "1:23:-0.58;1:24:8.59;1:25:-3.58;1:26:-8.35;1:27:-4.59",
        "smiles": "CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccccc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-C16:0-DCA-2-LPA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-C16:0-DCA-2-LPA; 1-C16:0-alpha,omega-dicarboxyl-2-lysophosphatidate; 1-alpha,omega-hexadecanedioyl-2-lysophosphatidic acid; 1-alpha,omega-hexadecanedioyl-glycerol-3-phosphate; sn-1-C16:0-DCA-LPA",
            "MetaCyc: CPD-14828"
        ],
        "charge": -3,
        "comprised_of": null,
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        "deltagerr": 1.35,
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        "linked_compound": null,
        "mass": 437.446,
        "name": "1-C16:0-DCA-2-LPA",
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            "EQU"
        ],
        "pka": "1:20:13.68;1:21:4.94;1:25:1.51;1:26:6.54",
        "pkb": "1:20:-3.40;1:23:-7.04",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 2-acetyl-3-(2-methyl)butyryl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 2-acetyl-3-(2-methyl)butyryl-3'-isovalerate; sucrose 2-acetyl-3-(2-methyl)butyryl-3'-isovaleric acid",
            "MetaCyc: CPD-19621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -70.59,
        "deltagerr": 1.87,
        "formula": "C24H40O14",
        "id": "cpd34378",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.572,
        "name": "sucrose 2-acetyl-3-(2-methyl)butyryl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:15.01;1:26:14.45;1:27:13.65;1:30:13.12;1:31:12.61",
        "pkb": "1:25:-2.98;1:26:-2.98;1:27:-3.46;1:30:-3.66;1:31:-3.70;1:34:-3.98;1:37:-4.60;1:38:-5.35",
        "smiles": "CCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-neocarzinostatin chromophore aglycone",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-neocarzinostatin chromophore aglycone",
            "MetaCyc: CPD-16520"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H20O9",
        "id": "cpd34379",
        "inchikey": "AFVIOXHQBSKNGE-OCAMPWMJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 500.461,
        "name": "(+)-neocarzinostatin chromophore aglycone",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.97;1:29:9.50;1:30:13.39",
        "pkb": "1:29:-4.31;1:30:-3.50;1:31:-7.06;1:32:-9.70;1:33:-4.90;1:36:-5.69;1:37:-4.27",
        "smiles": "COc1cc(C)c2ccc(O)c(C(=O)O[C@@H]3C=C4C#C[C@]5([C@H]6COC(=O)O6)O[C@@H]5C#C/C=C\\4[C@H]3O)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxo-3-(phosphooxy)propyl 8-methyl-3-oxodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxo-3-(phosphooxy)propyl 8-methyl-3-oxodecanoate",
            "MetaCyc: CPD1UA-57"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 0.95,
        "formula": "C14H23O8P",
        "id": "cpd34380",
        "inchikey": "MLTFUWHSPVYQPG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 350.305,
        "name": "2-oxo-3-(phosphooxy)propyl 8-methyl-3-oxodecanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:10.04;1:10:15.82;1:18:1.19;1:20:6.22",
        "pkb": "1:15:-7.90;1:17:-6.99",
        "smiles": "CCC(C)CCCCC(=O)CC(=O)OCC(=O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylphenyl adenosylcobamide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylphenyl adenosylcobamide 5'-phosphate; 4-methylphenyl-Cobeta-adenosylcobamide 5'-phosphate; p-cresolyl adenosylcobamide 5'-phosphate",
            "MetaCyc: CPD-20828"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H97CoN16O21P2",
        "id": "cpd34381",
        "inchikey": "ZBIGZOFOTYFABP-WQIXFEILSA-J",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 1619.508,
        "name": "4-methylphenyl adenosylcobamide 5'-phosphate",
        "notes": [
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        ],
        "pka": "1:79:12.16;1:80:0.93;1:82:6.27;1:84:1.12;1:108:12.80",
        "pkb": "1:79:-3.98;1:103:4.90;1:104:-7.46;1:105:-1.05;1:108:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@H](Oc8ccc(C)cc8)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-phospho-D-arabinonohydroxamate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-phospho-D-arabinonohydroxamate; 5-phospho-D-arabinonohydroxamic acid",
            "MetaCyc: CPD-15157"
        ],
        "charge": -2,
        "comprised_of": null,
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        "deltagerr": 0.96,
        "formula": "C5H10NO9P",
        "id": "cpd34382",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.109,
        "name": "5-phospho-D-arabinonohydroxamate",
        "notes": [
            "GC",
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        ],
        "pka": "1:6:17.03;1:7:13.56;1:8:14.91;1:9:12.55;1:11:8.60;1:12:1.49;1:14:6.51",
        "pkb": "1:7:-3.55;1:8:-3.70;1:9:-4.09;1:11:-5.60",
        "smiles": "O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GalNAc-GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: GalNAc-GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol; N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-[6-O-(phosphoribitol)]-beta-D-glucosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-beta-D-galactosyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-19326"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1042.09,
        "deltagerr": 8.6,
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        "linked_compound": null,
        "mass": 1894.112,
        "name": "GalNAc-GalNAc-(Rib-ol)-P-Glc-AATGal-PP-undecaprenol",
        "notes": [
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        ],
        "pka": "1:92:12.13;1:93:11.71;1:94:12.47;1:108:12.90;1:110:1.50;1:112:3.19;1:113:2.10",
        "pkb": "1:91:8.68;1:108:-3.95",
        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](C)[C@H]([NH3+])[C@@H]1O[C@@H]1O[C@H](COP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13E)-labda-7,13-dien-15-yl diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (13E)-labda-7,13-dien-15-yl diphosphate; (13E)-labda-7,13-dienyl diphosphate",
            "MetaCyc: CPD-15177"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -403.29,
        "deltagerr": 3.44,
        "formula": "C20H34O7P2",
        "id": "cpd34384",
        "inchikey": "CYXMSAANDYUEKO-ATPOGHATSA-L",
        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 447.424,
        "name": "(13E)-labda-7,13-dien-15-yl diphosphate",
        "notes": [
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        "pka": "1:22:1.77;1:23:7.42;1:25:3.20",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hydroxysqualene",
        "abstract_compound": null,
        "aliases": [
            "Name: hydroxysqualene",
            "MetaCyc: CPD-18508"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 598.52,
        "deltagerr": 3.44,
        "formula": "C30H50O",
        "id": "cpd34385",
        "inchikey": "IBTBZLYRNUPSAW-HWKIJRFISA-N",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 426.724,
        "name": "hydroxysqualene",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:31:17.91",
        "pkb": "1:31:-1.53",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](O)/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin W5",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin W5",
            "MetaCyc: CPD-21461"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -243.01,
        "deltagerr": 1.65,
        "formula": "C24H41O8",
        "id": "cpd34386",
        "inchikey": "CXUZALJPVJUKFQ-DUPCXBLISA-M",
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        "linked_compound": null,
        "mass": 457.583,
        "name": "mupirocin W5",
        "notes": [
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        "pka": "1:25:18.20;1:26:15.38;1:28:4.33;1:30:14.46;1:31:13.09",
        "pkb": "1:25:-1.40;1:26:-3.21;1:29:-6.80;1:30:-3.29;1:31:-3.58",
        "smiles": "C/C(=C\\C(=O)OCCCCCCC(=O)[O-])C[C@H](O)[C@H](O)[C@H](O)[C@H](C)C/C=C/[C@@H](C)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-methoxydehydrocyclopeptin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-methoxydehydrocyclopeptin; 4'-methoxydehydrocyclopeptine",
            "MetaCyc: CPD-18300"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 12.84,
        "deltagerr": 3.15,
        "formula": "C18H16N2O3",
        "id": "cpd34387",
        "inchikey": "MWFWGXGLRBDFOQ-WJDWOHSUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.336,
        "name": "4'-methoxydehydrocyclopeptin",
        "notes": [
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        "pka": "1:19:10.71",
        "pkb": "1:21:-2.08;1:22:-8.60;1:23:-4.83",
        "smiles": "COc1ccc(/C=C2/C(=O)Nc3ccccc3C(=O)N2C)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S)-1-phenylethanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-1-phenylethanamine; (S)-alpha-methylbenzylamine",
            "MetaCyc: CPD-14698"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 143.69,
        "deltagerr": 0.68,
        "formula": "C8H12N",
        "id": "cpd34388",
        "inchikey": "RQEUFEKYXDPUSK-ZETCQYMHSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.189,
        "name": "(1S)-1-phenylethanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:9.52",
        "smiles": "C[C@H]([NH3+])c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-deoxy-abscisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-deoxy-abscisate; 1'-deoxy-abscisic acid",
            "MetaCyc: CPD-20094"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -46.27,
        "deltagerr": 1.37,
        "formula": "C15H19O3",
        "id": "cpd34389",
        "inchikey": "FCRACOPGPMPSHN-NTUGQGQXSA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 247.313,
        "name": "1'-deoxy-abscisate",
        "notes": [
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        "pka": "1:13:18.77;1:18:4.66",
        "pkb": "1:16:-4.81",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "florfenicol",
        "abstract_compound": null,
        "aliases": [
            "Name: florfenicol",
            "MetaCyc: CPD-21282"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H14Cl2FNO4S",
        "id": "cpd34390",
        "inchikey": "AYIRNRDRBQJXIF-NXEZZACHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.211,
        "name": "florfenicol",
        "notes": [
            "GC",
            "EQ"
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        "pka": "1:1:16.20;1:16:8.49;1:17:13.60",
        "pkb": "1:17:-3.40",
        "smiles": "CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone; atromentin",
            "MetaCyc: CPD-14619"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -119.3,
        "deltagerr": 2.82,
        "formula": "C18H11O6",
        "id": "cpd34391",
        "inchikey": "FKQQKMGWCJGUCS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 324.289,
        "name": "2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone",
        "notes": [
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        "pka": "1:19:8.31;1:20:9.13;1:21:9.91;1:24:4.84",
        "pkb": "1:19:-6.40;1:20:-6.40;1:21:-5.48;1:24:-5.48",
        "smiles": "O=C1C(O)=C(c2ccc(O)cc2)C(=O)C([O-])=C1c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isodesmosine",
        "abstract_compound": null,
        "aliases": [
            "Name: isodesmosine",
            "MetaCyc: CPD-20416"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.93,
        "deltagerr": 1.89,
        "formula": "C24H40N5O8",
        "id": "cpd34392",
        "inchikey": "RGXCTRIQQODGIZ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.609,
        "name": "isodesmosine",
        "notes": [
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            "EQU"
        ],
        "pka": "1:31:1.04;1:32:1.85;1:34:1.48;1:37:2.29",
        "pkb": "1:25:10.12;1:26:9.70;1:27:9.35;1:28:8.92",
        "smiles": "[NH3+]C(CCCC[n+]1cc(CCC([NH3+])C(=O)[O-])cc(CCC([NH3+])C(=O)[O-])c1CCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-allo-isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-allo-isoleucine",
            "MetaCyc: CPD-17659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.93,
        "deltagerr": 0.45,
        "formula": "C6H13NO2",
        "id": "cpd34393",
        "inchikey": "AGPKZVBTJJNPAG-CRCLSJGQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.174,
        "name": "D-allo-isoleucine",
        "notes": [
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        ],
        "pka": "1:9:2.79",
        "pkb": "1:7:9.59",
        "smiles": "CC[C@H](C)[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methylnonanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methylnonanoate",
            "MetaCyc: CPD-21097"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -113.64,
        "deltagerr": 0.6,
        "formula": "C10H19O3",
        "id": "cpd34394",
        "inchikey": "DKHBPKDDJNXAAP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.258,
        "name": "3-hydroxy-4-methylnonanoate",
        "notes": [
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        "pka": "1:11:14.98;1:13:4.95",
        "pkb": "1:11:-2.93",
        "smiles": "CCCCCC(C)C(O)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-ethyl-2-oxosuccinate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-ethyl-2-oxosuccinate",
            "MetaCyc: CPD-19492"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -129.7,
        "deltagerr": 0.41,
        "formula": "C6H6O5",
        "id": "cpd34395",
        "inchikey": "OUGLPIHDPBRSID-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 158.11,
        "name": "3-ethyl-2-oxosuccinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.17;1:8:3.90;1:10:2.79",
        "pkb": "1:7:-9.95",
        "smiles": "CCC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine; L-anticapsin",
            "MetaCyc: CPD-17509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -118.55,
        "deltagerr": 2.48,
        "formula": "C9H13NO4",
        "id": "cpd34396",
        "inchikey": "KHVZXXWDPSCGEK-MGVQOFIGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 199.206,
        "name": "3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:19.50;1:12:1.97",
        "pkb": "1:10:9.48;1:11:-8.11;1:14:-4.27",
        "smiles": "[NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aureochelin",
        "abstract_compound": null,
        "aliases": [
            "Name: aureochelin",
            "MetaCyc: CPD-21049"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34397",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "aureochelin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "15-O-deacetylcalonectrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 15-O-deacetylcalonectrin; 15-deacetylcalonectrin; 15-decalonectrin; 15-desacetylcalonectrin",
            "MetaCyc: CPD-18410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O5",
        "id": "cpd34398",
        "inchikey": "DFPPNUOWRKIOKO-QLOQYZEMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.374,
        "name": "15-O-deacetylcalonectrin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.00",
        "pkb": "1:18:-2.80;1:19:-7.02;1:20:-3.93;1:22:-4.57",
        "smiles": "CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C=C(C)CC[C@@]12CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "guaia-4,6-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: guaia-4,6-diene",
            "MetaCyc: CPD-20225"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 58.06,
        "deltagerr": 2.04,
        "formula": "C15H24",
        "id": "cpd34399",
        "inchikey": "HLXDFKWNOTZIEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "guaia-4,6-diene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2C=C(C(C)C)CCC(C)C2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans,6-cis-tridecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans,6-cis-tridecadienoyl-CoA; 2E,6Z-tridecadienoyl-CoA",
            "MetaCyc: CPD-15666"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -211.47,
        "deltagerr": 2.51,
        "formula": "C34H52N7O17P3S",
        "id": "cpd34400",
        "inchikey": "OOSDLBAXVXKFIB-GTUBXKNVSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 955.803,
        "name": "2-trans,6-cis-tridecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:44:-3.87",
        "smiles": "CCCCCC/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-dimethylpropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-dimethylpropanoate; pivalate; pivalic acid",
            "MetaCyc: CPD-19875"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 8.67,
        "deltagerr": 1.07,
        "formula": "C5H9O2",
        "id": "cpd34401",
        "inchikey": "IUGYQRQAERSCNH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 101.125,
        "name": "2,2-dimethylpropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.93",
        "pkb": "",
        "smiles": "CC(C)(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-formylferulate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-formylferulate",
            "MetaCyc: CPD-17081"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.15,
        "deltagerr": 1.25,
        "formula": "C11H9O5",
        "id": "cpd34402",
        "inchikey": "CDBKCIOGROFMEO-NSCUHMNNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.189,
        "name": "5-formylferulate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:3.25;1:15:8.96",
        "pkb": "1:12:-7.32;1:15:-5.12;1:16:-4.90",
        "smiles": "COc1cc(/C=C/C(=O)[O-])cc(C=O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10Z)-heptadec-10-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10Z)-heptadec-10-enoate; 10-cis-heptadecenoate; 10-cis-heptadecenoic acid; 10Z-heptadecenoate",
            "MetaCyc: CPD-15680"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 260.32,
        "deltagerr": 1.33,
        "formula": "C17H31O2",
        "id": "cpd34403",
        "inchikey": "GDTXICBNEOEPAZ-FPLPWBNLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.431,
        "name": "(10Z)-heptadec-10-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:5.02",
        "pkb": "",
        "smiles": "CCCCCC/C=C\\CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(Gly-Phe)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(Gly-Phe); cyclo(L-phenylalanyl-glycyl); cyclo(Phe-Gly); cyclo(glycyl-L-phenylalanyl)",
            "MetaCyc: CPD-20371"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.2,
        "deltagerr": 1.64,
        "formula": "C11H12N2O2",
        "id": "cpd34404",
        "inchikey": "UZOJHXFWJFSFAI-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.228,
        "name": "cyclo(Gly-Phe)",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.41;1:13:11.07",
        "pkb": "1:14:-4.60;1:15:-6.53",
        "smiles": "O=C1CNC(=O)[C@H](Cc2ccccc2)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-(1->6)-beta-D-glucosyl-(1->3)-(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-sn-glycerophospho-4-O-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-(1->6)-beta-D-glucosyl-(1->3)-(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-sn-glycerophospho-4-O-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol; GalNAc-P-Glc-GalNAc-P-Gro-P-ManNAc-GlcNAc-PP-undecaprenol",
            "MetaCyc: CPD-19342"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -1615.16,
        "deltagerr": 9.88,
        "formula": "C96H158N4O43P5",
        "id": "cpd34405",
        "inchikey": "TYMKFVFBSXXMFU-RJNRLDLZSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2211.174,
        "name": "(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-(1->6)-beta-D-glucosyl-(1->3)-(1-O-phosphoryl-N-acetyl-beta-D-galactosaminyl)-sn-glycerophospho-4-O-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:97:11.73;1:98:12.21;1:100:12.69;1:119:1.86;1:121:1.51;1:123:1.08;1:125:3.21;1:126:2.27",
        "pkb": "",
        "smiles": "CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COP(=O)([O-])O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoate",
            "MetaCyc: CPD-20294"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -479.23,
        "deltagerr": 3.1,
        "formula": "C28H48O14",
        "id": "cpd34406",
        "inchikey": "FODZPEXOKQMZLX-LTOLBOEQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.679,
        "name": "sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(4-methyl)pentanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:29:15.00;1:30:14.47;1:31:13.36;1:33:13.92;1:34:12.09",
        "pkb": "1:29:-2.98;1:30:-2.98;1:31:-3.46;1:33:-3.69;1:34:-4.04;1:37:-3.98;1:41:-4.60;1:42:-5.35",
        "smiles": "CCC(C)C(=O)O[C@H]1[C@H](OC(=O)CCC(C)C)[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-L-glutamate; Leu-Glu",
            "MetaCyc: CPD-20383"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.32,
        "deltagerr": 0.75,
        "formula": "C11H19N2O5",
        "id": "cpd34407",
        "inchikey": "NFNVDJGXRFEYTK-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.281,
        "name": "L-leucyl-L-glutamate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.69;1:15:4.08;1:18:3.38",
        "pkb": "1:12:8.43;1:16:-3.44",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudolycorine",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudolycorine",
            "MetaCyc: CPD-19437"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H20NO4",
        "id": "cpd34408",
        "inchikey": "QSZYHDFXRRMLLX-ARLBYUKCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 289.33,
        "name": "pseudolycorine",
        "notes": [
            "GC"
        ],
        "pka": "1:18:9.92;1:19:14.92;1:20:13.48",
        "pkb": "1:17:7.64;1:18:-5.10;1:19:-3.32;1:20:-3.35;1:21:-5.38",
        "smiles": "COc1cc2c(cc1O)C[NH+]1CCC3=C[C@H](O)[C@@H](O)[C@@H]2[C@@H]31",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-didemethylpinoresinol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-didemethylpinoresinol; (+)-sesamin dicatechol",
            "MetaCyc: CPD-19801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -146.68,
        "deltagerr": 3.26,
        "formula": "C18H18O6",
        "id": "cpd34409",
        "inchikey": "OQSOTSIYXPYTRE-YDOWWZDFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.337,
        "name": "(+)-didemethylpinoresinol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:8.91;1:20:12.97;1:21:9.51;1:22:12.36",
        "pkb": "1:19:-6.29;1:20:-6.29;1:21:-6.30;1:22:-6.30;1:23:-3.88;1:24:-4.49",
        "smiles": "Oc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)c(O)c4)OC[C@H]23)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gal-beta-(1,4)-GlcNAc-beta-(1,3)-Gal-beta-(1,4)-Glc",
        "abstract_compound": null,
        "aliases": [
            "Name: Gal-beta-(1,4)-GlcNAc-beta-(1,3)-Gal-beta-(1,4)-Glc; LNnT; beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc; lacto-N-neotetraose",
            "MetaCyc: CPD-16472"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -250.84,
        "deltagerr": 1.44,
        "formula": "C26H45NO21",
        "id": "cpd34410",
        "inchikey": "IEQCXFNWPAHHQR-YKLSGRGUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 707.636,
        "name": "Gal-beta-(1,4)-GlcNAc-beta-(1,3)-Gal-beta-(1,4)-Glc",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:11.78;1:34:14.47;1:36:13.88;1:37:13.33;1:38:12.91;1:39:12.53;1:40:12.17;1:41:11.16",
        "pkb": "1:34:-3.66;1:36:-3.68;1:37:-3.69;1:38:-3.94;1:39:-3.95;1:40:-3.95;1:41:-4.39",
        "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "densipoloyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: densipoloyl-CoA",
            "MetaCyc: CPD-15365"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -144.03,
        "deltagerr": 2.71,
        "formula": "C39H62N7O18P3S",
        "id": "cpd34411",
        "inchikey": "QEBZGOIPMJEISG-APEVUUACSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1041.936,
        "name": "densipoloyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CC/C=C\\CC[C@@H](O)C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4aS,4bR,7S,8aR,10aS)-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-decahydrophenanthrene",
        "abstract_compound": null,
        "aliases": [
            "Name: (4aS,4bR,7S,8aR,10aS)-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-decahydrophenanthrene; dolabradiene",
            "MetaCyc: CPD-21265"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 81.4,
        "deltagerr": 7.01,
        "formula": "C20H32",
        "id": "cpd34412",
        "inchikey": "GHYZJFFJSPZRIU-OUUBHVDSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "(4aS,4bR,7S,8aR,10aS)-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-decahydrophenanthrene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C[C@@]1(C)CC[C@@]2(C)[C@@H]3CCCC(=C)[C@@]3(C)CC[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate; 2-keto-3,6-dideoxy-6-sulfogluconate",
            "MetaCyc: CPD-18483"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -302.39,
        "deltagerr": 0.9,
        "formula": "C6H8O8S",
        "id": "cpd34413",
        "inchikey": "COLOZALSGXIPJV-WVZVXSGGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 240.184,
        "name": "2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:14.99;1:9:13.45;1:10:2.46;1:12:-1.39",
        "pkb": "1:7:-3.25;1:8:-9.71;1:9:-3.55",
        "smiles": "O=C([O-])C(=O)C[C@H](O)[C@H](O)CS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C35-PPM",
        "abstract_compound": null,
        "aliases": [
            "Name: C35-PPM; heptaprenylphospho-beta-D-mannose",
            "MetaCyc: CPD-19968"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -306.62,
        "deltagerr": 2.83,
        "formula": "C41H76O9P",
        "id": "cpd34414",
        "inchikey": "DCOZMBMFGUCCLJ-SBAOAUTMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 744.02,
        "name": "C35-PPM",
        "notes": [
            "GC"
        ],
        "pka": "1:42:15.03;1:43:13.20;1:44:14.42;1:45:12.21;1:47:1.58",
        "pkb": "1:42:-2.98;1:43:-3.65;1:44:-3.68;1:45:-3.96;1:49:-4.40",
        "smiles": "C/C(=C/COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\\C)CC/C=C(\\C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-beta,beta-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-beta,beta-carotene; beta,beta-caroten-4-ol; isocryptoxanthin",
            "MetaCyc: CPD-17650"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 731.03,
        "deltagerr": 5.25,
        "formula": "C40H56O",
        "id": "cpd34415",
        "inchikey": "JCRCKXUPYKELBT-QQGJMDNJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.882,
        "name": "4-hydroxy-beta,beta-carotene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:18.18",
        "pkb": "1:41:-1.41",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)CCC2(C)C)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R)-2,3-dihydroxy-5-oxohexanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-2,3-dihydroxy-5-oxohexanedioate; 2-keto-D-threo-4,5-dihydroxyadipate; 3-deoxy-(D)-threo-2-hexulosarate; 3-deoxy-D-threo-hex-2-ulosarate",
            "MetaCyc: CPD-17670"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -206.94,
        "deltagerr": 0.39,
        "formula": "C6H6O7",
        "id": "cpd34416",
        "inchikey": "QUURPCHWPQNNGL-FONMRSAGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.109,
        "name": "(2S,3R)-2,3-dihydroxy-5-oxohexanedioate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.96;1:9:13.23;1:11:2.50;1:13:3.34",
        "pkb": "1:7:-3.35;1:8:-9.71;1:9:-4.22",
        "smiles": "O=C([O-])C(=O)C[C@@H](O)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0); M(IP)2C-4 (C24); M(IP)2C-D (C24); inositol phosphomannosylinositol phosphoceramide D (18:0/24:0); inositol phosphomannosylinositol phosphoceramide D (C24)",
            "MetaCyc: CPD-16371"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -1066.92,
        "deltagerr": 5.46,
        "formula": "C60H115NO27P2",
        "id": "cpd34417",
        "inchikey": "WIOUEBUIPRZJNK-CPADTJKJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1344.506,
        "name": "Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:12.78;1:65:11.79;1:67:13.56;1:73:13.16;1:76:14.11;1:77:12.31;1:79:2.14;1:81:1.54",
        "pkb": "1:65:-4.02;1:67:-3.68;1:73:-3.67;1:76:-3.67;1:77:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](OC2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dichlorobenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dichlorobenzaldehyde",
            "MetaCyc: CPD-19227"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 30.82,
        "deltagerr": 0.38,
        "formula": "C7H4Cl2O",
        "id": "cpd34418",
        "inchikey": "YSFBEAASFUWWHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.014,
        "name": "2,4-dichlorobenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:10:-7.23",
        "smiles": "O=Cc1ccc(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-dinitrohexanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-dinitrohexanoate",
            "MetaCyc: CPD-17571"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H9N2O6",
        "id": "cpd34419",
        "inchikey": "AXBUOPOPPOABHG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.147,
        "name": "4,6-dinitrohexanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:8.29;1:5:8.34;1:10:3.82",
        "pkb": "",
        "smiles": "O=C([O-])CCC(CC[N+](=O)[O-])[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxyprotoasukamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxyprotoasukamycin",
            "MetaCyc: CPD-18766"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 284.45,
        "deltagerr": 5.55,
        "formula": "C31H33N2O6",
        "id": "cpd34420",
        "inchikey": "RUBKTXQILUKTNG-DWRCUFDSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.619,
        "name": "4-hydroxyprotoasukamycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:12.87;1:33:14.75;1:35:5.38;1:39:13.79",
        "pkb": "1:35:-7.00;1:37:-3.33;1:38:-4.01;1:39:-3.46",
        "smiles": "O=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C([O-])CCC2=O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2,2,2'-tetra-fluoroacetophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2,2,2'-tetra-fluoroacetophenone; tetraFA",
            "MetaCyc: CPD-19222"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H4F4O",
        "id": "cpd34421",
        "inchikey": "NVSKOJZXIQFFBQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.113,
        "name": "2,2,2,2'-tetra-fluoroacetophenone",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:13:-9.58",
        "smiles": "O=C(c1ccccc1F)C(F)(F)F",
        "source": "Primary Database"
    },
    {
        "abbreviation": "anthramycin",
        "abstract_compound": null,
        "aliases": [
            "Name: anthramycin",
            "MetaCyc: CPD-18441"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.74,
        "deltagerr": 2.99,
        "formula": "C16H17N3O4",
        "id": "cpd34422",
        "inchikey": "VGQOVCHZGQWAOI-HWKANZROSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.328,
        "name": "anthramycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:16.08;1:18:12.30;1:21:9.73;1:22:12.91",
        "pkb": "1:18:-0.26;1:20:-0.05;1:21:-6.07;1:22:-3.66;1:23:-4.34",
        "smiles": "Cc1ccc2c(c1O)NC(O)C1CC(/C=C/C(N)=O)=CN1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methoxy-2,2'-bipyrrole-5-carbaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methoxy-2,2'-bipyrrole-5-carbaldehyde; MBC",
            "MetaCyc: CPD-17013"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 88.26,
        "deltagerr": 1.24,
        "formula": "C10H10N2O2",
        "id": "cpd34423",
        "inchikey": "MQCYELLGZFKAFD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.201,
        "name": "4-methoxy-2,2'-bipyrrole-5-carbaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:16.90;1:12:12.45",
        "pkb": "1:13:-7.70;1:14:-4.91",
        "smiles": "COc1cc(-c2ccc[nH]2)[nH]c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-hydroxytigecycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxytigecycline",
            "MetaCyc: CPD-19261"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -224.73,
        "deltagerr": 7.06,
        "formula": "C29H40N5O9",
        "id": "cpd34424",
        "inchikey": "RKNGHEJZSVXSDR-GAABGNNBSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.663,
        "name": "11-hydroxytigecycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:13.84;1:36:8.53;1:37:3.02;1:42:11.41;1:43:10.71",
        "pkb": "1:31:9.05;1:33:3.88;1:34:8.01;1:36:-6.19;1:37:-6.54;1:42:-4.56;1:43:-4.57",
        "smiles": "CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@]1(O)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-L-gulose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-L-gulose",
            "MetaCyc: CPD-15626"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -100.77,
        "deltagerr": 0.29,
        "formula": "C6H12O6",
        "id": "cpd34425",
        "inchikey": "GZCGUPFRVQAUEE-JGWLITMVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "aldehydo-L-gulose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.85;1:9:13.07;1:10:14.04;1:11:12.26;1:12:14.98",
        "pkb": "1:7:-7.63;1:8:-2.97;1:9:-3.89;1:10:-3.52;1:11:-3.68;1:12:-3.64",
        "smiles": "O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycerol-1-phospho-3''-sn-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycerol-1-phospho-3''-sn-glycerol",
            "MetaCyc: CPD-19662"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -346.44,
        "deltagerr": 3.06,
        "formula": "C46H94O9P",
        "id": "cpd34426",
        "inchikey": "BIVFMXPCWMONSY-XMRRTHDVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 822.217,
        "name": "2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycerol-1-phospho-3''-sn-glycerol",
        "notes": [
            "GC"
        ],
        "pka": "1:47:15.67;1:48:13.62;1:49:14.90;1:51:1.89",
        "pkb": "1:47:-2.97;1:48:-3.39;1:49:-2.80;1:52:-3.86;1:53:-4.50",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC[C@H](O)CO)OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-benzyl 2-amino-3-(4-hydroxyphenyl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-benzyl 2-amino-3-(4-hydroxyphenyl)propanoate; L-tyrosine benzyl ester",
            "MetaCyc: CPD-19544"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 116.53,
        "deltagerr": 1.24,
        "formula": "C16H18NO3",
        "id": "cpd34427",
        "inchikey": "BVCTWRNVKLXEQC-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.323,
        "name": "(S)-benzyl 2-amino-3-(4-hydroxyphenyl)propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:9.51",
        "pkb": "1:17:6.99;1:18:-5.96;1:19:-7.52",
        "smiles": "[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Hemicholinium-3",
        "abstract_compound": null,
        "aliases": [
            "Name: Hemicholinium-3; hemicholine; hemicholinium-3",
            "MetaCyc: CPD-19129"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H34N2O4",
        "id": "cpd34428",
        "inchikey": "JIWUESGGKYLPPG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.544,
        "name": "Hemicholinium-3",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.36;1:28:9.96",
        "pkb": "1:27:-5.14;1:28:-5.14;1:29:-4.14;1:30:-4.74",
        "smiles": "C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FADH",
        "abstract_compound": null,
        "aliases": [
            "Name: FADH; flavin adenine dinucleotide semiquinone",
            "MetaCyc: FADH"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -226.51,
        "deltagerr": 2.09,
        "formula": "C27H32N9O15P2",
        "id": "cpd34429",
        "inchikey": "KKQJCLIXDLBMNI-UYBVJOGSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 784.549,
        "name": "FADH",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:33:11.59;1:34:8.01;1:41:12.64;1:45:2.28;1:47:1.85",
        "pkb": "1:29:4.93;1:30:-7.46;1:31:-1.05;1:41:-3.85",
        "smiles": "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1[N]2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide; GlcNAc-1,6-anhydro-MurNAc-pentapeptide; a mature peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide",
            "MetaCyc: CPD-17985"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H61N8O21R",
        "id": "cpd34430",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:42:12.26;1:45:11.40;1:46:11.83;1:48:13.55;1:59:3.97;1:61:1.92;1:63:3.36",
        "pkb": "1:41:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-O-diphytanyl-sn-glycero-1-phospho-(N-acetyl-alpha-D-glucosaminyl)-myo-inositol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-O-diphytanyl-sn-glycero-1-phospho-(N-acetyl-alpha-D-glucosaminyl)-myo-inositol; N-acetyl-alpha-D-glucosaminyl archaetidyl-myo-inositol",
            "MetaCyc: CPD-19669"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -563.59,
        "deltagerr": 4.18,
        "formula": "C57H111NO16P",
        "id": "cpd34431",
        "inchikey": "LYHPPUKKSPCPMA-WLZXSAQFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1097.475,
        "name": "2,3-O-diphytanyl-sn-glycero-1-phospho-(N-acetyl-alpha-D-glucosaminyl)-myo-inositol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:58:11.96;1:61:12.91;1:62:13.97;1:63:14.50;1:64:15.23;1:65:12.48;1:66:13.34;1:68:1.83",
        "pkb": "1:61:-3.63;1:62:-3.52;1:63:-3.65;1:64:-3.65;1:65:-3.65;1:66:-3.67",
        "smiles": "CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](OP(=O)([O-])OC[C@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-isocapryloyl-3S-(phosphooxy)methyl-gamma-butyrolactone phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-isocapryloyl-3S-(phosphooxy)methyl-gamma-butyrolactone phosphate; [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate",
            "MetaCyc: CPD-19888"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -334.66,
        "deltagerr": 1.09,
        "formula": "C13H21O7P",
        "id": "cpd34432",
        "inchikey": "SVSJADIUUOOBST-NUHJPDEHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.278,
        "name": "2-isocapryloyl-3S-(phosphooxy)methyl-gamma-butyrolactone phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:10.01;1:17:1.70;1:18:6.73",
        "pkb": "1:14:-7.96;1:15:-7.03",
        "smiles": "CC(C)CCCCC(=O)C1C(=O)OC[C@H]1COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose mono-4-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose mono-4-isovalerate; sucrose-4-isovalerate",
            "MetaCyc: CPD-19018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.0,
        "deltagerr": 0.95,
        "formula": "C17H30O12",
        "id": "cpd34433",
        "inchikey": "XUZMIKFKZAUSGG-IVHWZWKWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 426.417,
        "name": "sucrose mono-4-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.04;1:19:14.54;1:20:13.28;1:22:14.10;1:23:13.72;1:24:12.45;1:25:11.87",
        "pkb": "1:18:-2.98;1:19:-2.98;1:20:-3.46;1:22:-3.69;1:23:-3.69;1:24:-3.95;1:25:-4.04;1:26:-4.39",
        "smiles": "CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,11-dihydroxy-4-methyl-triacontan-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,11-dihydroxy-4-methyl-triacontan-3-one; C31-phthiodiolone A",
            "MetaCyc: CPD-18627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 541.44,
        "deltagerr": 2.4,
        "formula": "C31H62O3",
        "id": "cpd34434",
        "inchikey": "OJXHOAIVMAMTDD-FRXPANAUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 482.829,
        "name": "9,11-dihydroxy-4-methyl-triacontan-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:15.58;1:33:14.88",
        "pkb": "1:32:-2.72;1:33:-2.72;1:34:-7.40",
        "smiles": "CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylorcinaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylorcinaldehyde",
            "MetaCyc: CPD-18145"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.0,
        "deltagerr": 1.31,
        "formula": "C9H10O3",
        "id": "cpd34435",
        "inchikey": "XOAAGSCMGLMPKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.176,
        "name": "3-methylorcinaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:7.91;1:12:9.56",
        "pkb": "1:10:-7.27;1:11:-7.10;1:12:-5.68",
        "smiles": "Cc1cc(O)c(C)c(O)c1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rubradirin",
        "abstract_compound": null,
        "aliases": [
            "Name: rubradirin",
            "MetaCyc: CPD-16432"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C48H45N4O20",
        "id": "cpd34436",
        "inchikey": "HZJYMSYXRSCXPH-BOPFTXTBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 996.89,
        "name": "rubradirin",
        "notes": [
            "GC"
        ],
        "pka": "1:49:18.72;1:51:11.89;1:54:7.32;1:57:8.86;1:59:12.52;1:62:5.55",
        "pkb": "1:50:1.73;1:54:-6.30;1:57:-3.76;1:59:-3.98;1:62:-6.93",
        "smiles": "COc1ccc2c(=O)c(NC(=O)c3cc(OC4CC(C)([N+](=O)[O-])C(OC)C(C)O4)c(O)c(C(=O)OC4C(C)/C=C(/C)C(=O)c5c(O)c(C)cc6c5C(=O)C5=C(NCC(C)(O5)C(=O)C4O)C6=O)n3)c([O-])oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dibromo-6-(3-bromo-4-hydroxyphenyl)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dibromo-6-(3-bromo-4-hydroxyphenyl)phenol",
            "MetaCyc: CPD-20583"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.2,
        "deltagerr": 4.43,
        "formula": "C12H7Br3O2",
        "id": "cpd34437",
        "inchikey": "YESCGLKAXGFTBH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.898,
        "name": "2,4-dibromo-6-(3-bromo-4-hydroxyphenyl)phenol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:8.21;1:17:7.32",
        "pkb": "1:16:-6.70;1:17:-7.09",
        "smiles": "Oc1ccc(-c2cc(Br)cc(Br)c2O)cc1Br",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tigloyl-pyrrothine",
        "abstract_compound": null,
        "aliases": [
            "Name: tigloyl-pyrrothine",
            "MetaCyc: CPD-17964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.13,
        "deltagerr": 2.71,
        "formula": "C11H12N2O2S2",
        "id": "cpd34438",
        "inchikey": "PORQOSQSJUEYRC-GQCTYLIASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.348,
        "name": "tigloyl-pyrrothine",
        "notes": [
            "GC"
        ],
        "pka": "1:12:12.51",
        "pkb": "1:14:-3.89;1:15:-9.28",
        "smiles": "C/C=C(\\C)C(=O)Nc1c2sscc-2n(C)c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methylbutanol-N-acetyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methylbutanol-N-acetyl-L-cysteine; N-acetylfelinine",
            "MetaCyc: CPD-21346"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -141.92,
        "deltagerr": 1.13,
        "formula": "C10H18NO4S",
        "id": "cpd34439",
        "inchikey": "BSYLNYYWBAWJCH-QMMMGPOBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.316,
        "name": "3-methylbutanol-N-acetyl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:14.01;1:12:15.94;1:14:4.05",
        "pkb": "1:12:-2.39;1:13:-2.00",
        "smiles": "CC(=O)N[C@@H](CSC(C)(C)CCO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "JH 0",
        "abstract_compound": null,
        "aliases": [
            "Name: JH 0; juvenile hormone 0; methyl (2E,6E)-10R,11S-(oxiranyl)-3,7-diethyl-11-methyl-2,6-tridecadienoate",
            "MetaCyc: CPD-17898"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 271.14,
        "deltagerr": 1.87,
        "formula": "C19H32O3",
        "id": "cpd34440",
        "inchikey": "FRROOOIUKQMBKW-WCLJNEPASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.46,
        "name": "JH 0",
        "notes": [
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            "EQU"
        ],
        "pka": "",
        "pkb": "1:20:-6.80;1:22:-4.22",
        "smiles": "CC/C(=C\\C(=O)OC)CC/C=C(\\CC)CC[C@H]1O[C@@]1(C)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-6-O-methyl-L-threo-hex-4-enopyranuronate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-6-O-methyl-L-threo-hex-4-enopyranuronate; methyl (4S,5R)-4,5,6-trihydroxy-5,6-dihydro-4H-pyran-2-carboxylate",
            "MetaCyc: CPD-21410"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -206.92,
        "deltagerr": 1.36,
        "formula": "C7H10O6",
        "id": "cpd34441",
        "inchikey": "KNJLRCXIQHOXIL-GRQBSOMGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.152,
        "name": "4-deoxy-6-O-methyl-L-threo-hex-4-enopyranuronate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.60;1:9:13.12;1:11:11.24",
        "pkb": "1:8:-3.45;1:9:-3.94;1:10:-8.21;1:11:-4.43;1:13:-5.16",
        "smiles": "COC(=O)C1=C[C@H](O)[C@@H](O)C(O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-hydroxy-8'-apo-beta-carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxy-8'-apo-beta-carotenal; beta-citraurin",
            "MetaCyc: CPD-17216"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 510.12,
        "deltagerr": 3.76,
        "formula": "C30H40O2",
        "id": "cpd34442",
        "inchikey": "AVPAEFHIEZLSLZ-QCPGYTKSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.645,
        "name": "3beta-hydroxy-8'-apo-beta-carotenal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:18.91",
        "pkb": "1:31:-4.17;1:32:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)C=O)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-3-methylhex-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-3-methylhex-2-enoate; trans-3-methyl-2-hexenoic acid",
            "MetaCyc: CPD-21073"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 48.27,
        "deltagerr": 0.57,
        "formula": "C7H11O2",
        "id": "cpd34443",
        "inchikey": "NTWSIWWJPQHFTO-AATRIKPKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 127.163,
        "name": "(2E)-3-methylhex-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:4.99",
        "pkb": "",
        "smiles": "CCC/C(C)=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phosphohistidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phosphohistidine; N(pros)-phospho-L-histidine; Npi-phospho-L-histidine",
            "MetaCyc: CPD-18513"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -234.71,
        "deltagerr": 1.25,
        "formula": "C6H8N3O5P",
        "id": "cpd34444",
        "inchikey": "VOHVXLVXSYAFOA-YFKPBYRVSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.12,
        "name": "1-phosphohistidine",
        "notes": [
            "GC"
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        "pka": "1:11:1.21;1:12:0.27;1:14:6.52",
        "pkb": "1:7:8.98;1:8:4.28;1:12:-8.70",
        "smiles": "[NH3+][C@@H](Cc1cncn1P(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3,4-epoxy-3-methylbut-1-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3,4-epoxy-3-methylbut-1-ene",
            "MetaCyc: CPD-19028"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 73.05,
        "deltagerr": 1.03,
        "formula": "C5H8O",
        "id": "cpd34445",
        "inchikey": "FVCDMHWSPLRYAB-RXMQYKEDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.118,
        "name": "(3R)-3,4-epoxy-3-methylbut-1-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:-4.23",
        "smiles": "C=C[C@]1(C)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-2-hexyl-3-hydroxydecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-hexyl-3-hydroxydecanoate",
            "MetaCyc: CPD-19864"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -103.92,
        "deltagerr": 1.05,
        "formula": "C16H31O3",
        "id": "cpd34446",
        "inchikey": "MAJPNCZLAWPPTG-CABCVRRESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.419,
        "name": "(2R,3S)-2-hexyl-3-hydroxydecanoate",
        "notes": [
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        ],
        "pka": "1:17:14.97;1:19:4.90",
        "pkb": "1:17:-2.93",
        "smiles": "CCCCCCC[C@H](O)[C@@H](CCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melleolide",
        "abstract_compound": null,
        "aliases": [
            "Name: melleolide",
            "MetaCyc: CPD-20200"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -171.11,
        "deltagerr": 6.52,
        "formula": "C23H28O6",
        "id": "cpd34447",
        "inchikey": "SJZRUQOYQZRISL-IDOJSZHESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.471,
        "name": "melleolide",
        "notes": [
            "GC"
        ],
        "pka": "1:25:8.70;1:26:10.55;1:28:12.80",
        "pkb": "1:24:-5.91;1:25:-5.77;1:26:-4.00;1:27:-7.12;1:28:-3.76",
        "smiles": "Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(C=O)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-bromo-5-(2,4-dibromo-6-hydroxyphenoxy)benzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-bromo-5-(2,4-dibromo-6-hydroxyphenoxy)benzene-1,2-diol",
            "MetaCyc: CPD-20595"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.88,
        "deltagerr": 4.6,
        "formula": "C12H7Br3O4",
        "id": "cpd34448",
        "inchikey": "OSEUKBRRZPIOHX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 454.897,
        "name": "3-bromo-5-(2,4-dibromo-6-hydroxyphenoxy)benzene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:11.56;1:17:7.13;1:18:8.25",
        "pkb": "1:16:-6.69;1:17:-7.00;1:18:-6.95;1:19:-3.76",
        "smiles": "Oc1cc(Oc2c(O)cc(Br)cc2Br)cc(Br)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5-D-ribonyl)hopane",
        "abstract_compound": null,
        "aliases": [
            "Name: (5-D-ribonyl)hopane; LMPR04000021; ribosyl hopane",
            "MetaCyc: CPD-14523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.14,
        "deltagerr": 12.92,
        "formula": "C35H60O4",
        "id": "cpd34449",
        "inchikey": "AGSPYXOEGPQCDH-FUINJVNZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 544.857,
        "name": "(5-D-ribonyl)hopane",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:12.95;1:37:14.34;1:38:11.31",
        "pkb": "1:36:-3.65;1:37:-3.94;1:38:-4.39;1:39:-4.38",
        "smiles": "CC(CCC1O[C@@H](O)[C@H](O)[C@@H]1O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxyhexadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxyhexadecanoyl-CoA; (R)-3-hydroxyhexadecanoyl-CoA",
            "MetaCyc: CPD-14920"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -184.37,
        "deltagerr": 2.41,
        "formula": "C37H62N7O18P3S",
        "id": "cpd34450",
        "inchikey": "DEHLMTDDPWDRDR-ODUGITAYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1017.914,
        "name": "(3R)-3-hydroxyhexadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:48:-3.87",
        "smiles": "CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myricetin 3-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: myricetin 3-O-beta-D-glucoside",
            "MetaCyc: CPD-14843"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -375.04,
        "deltagerr": 3.58,
        "formula": "C21H19O13",
        "id": "cpd34451",
        "inchikey": "FOHXFLPXBUAOJM-LIBJPBHASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.381,
        "name": "myricetin 3-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:6.37;1:24:7.74;1:25:11.04;1:26:14.78;1:27:8.35;1:28:13.12;1:30:13.83;1:31:12.22",
        "pkb": "1:23:-7.70;1:24:-6.40;1:25:-6.03;1:26:-6.03;1:27:-7.06;1:28:-3.65;1:30:-3.68;1:31:-3.95",
        "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "megalomicin C2",
        "abstract_compound": null,
        "aliases": [
            "Name: megalomicin C2; megalomycin C2",
            "MetaCyc: CPD-14690"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C49H88N2O17",
        "id": "cpd34452",
        "inchikey": "UAXBWJGWBJFVPK-YNFQSXHZSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 977.237,
        "name": "megalomicin C2",
        "notes": [
            "GC"
        ],
        "pka": "1:55:13.69;1:56:12.55;1:57:14.52;1:59:13.08",
        "pkb": "1:50:9.30;1:51:8.70;1:55:-3.41;1:56:-3.75;1:57:-3.43;1:59:-3.64;1:65:-4.35",
        "smiles": "CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@@H](C)C[C@@H]([NH+](C)C)[C@@H]3O)[C@](C)(O[C@H]3C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O3)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-trans-tridecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-trans-tridecenoyl-CoA; 6E-tridecenoyl-CoA",
            "MetaCyc: CPD-15651"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -210.48,
        "deltagerr": 2.38,
        "formula": "C34H54N7O17P3S",
        "id": "cpd34453",
        "inchikey": "UUIVZEBYPBPKLL-HMXWSVNBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 957.819,
        "name": "6-trans-tridecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:44:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:44:-3.87",
        "smiles": "CCCCCC/C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranose-(1->4)-beta-D-fructopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranose-(1->4)-beta-D-fructopyranose; beta-maltulose",
            "MetaCyc: CPD-15714"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -164.11,
        "deltagerr": 0.61,
        "formula": "C12H22O11",
        "id": "cpd34454",
        "inchikey": "NBGXQZRRLOGAJF-HFZVAGMNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "alpha-D-glucopyranose-(1->4)-beta-D-fructopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.67;1:14:15.15;1:15:13.65;1:16:13.20;1:17:14.24;1:18:12.12;1:19:12.75;1:20:10.29",
        "pkb": "1:13:-2.98;1:14:-3.45;1:15:-3.53;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:19:-4.04;1:20:-4.86",
        "smiles": "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@](O)(CO)OC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudomonate B",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudomonate B; pseudomonic acid B",
            "MetaCyc: CPD-21448"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -306.29,
        "deltagerr": 2.96,
        "formula": "C26H43O10",
        "id": "cpd34455",
        "inchikey": "JGKQAKOVZJHZTF-DLMPBFDCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.62,
        "name": "pseudomonate B",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.31;1:29:4.83;1:31:13.44;1:32:14.58;1:33:12.49",
        "pkb": "1:27:-2.71;1:30:-6.81;1:31:-3.62;1:32:-3.71;1:33:-3.71;1:35:-3.89;1:36:-4.50",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@](O)(CC2OC2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DON",
        "abstract_compound": null,
        "aliases": [
            "Name: Rd toxin; deoxynivalenol; vomitoxin",
            "MetaCyc: CPD-18421"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O6",
        "id": "cpd34456",
        "inchikey": "LINOMUASTDIRTM-GPBIUMILSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 296.319,
        "name": "DON",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.05;1:17:14.05;1:19:12.75",
        "pkb": "1:16:-2.84;1:17:-3.20;1:18:-6.52;1:19:-3.77;1:20:-3.93;1:21:-4.57",
        "smiles": "CC1=CC2OC3[C@H](O)C[C@@](C)(C34CO4)[C@@]2(CO)[C@H](O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy trichodiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy trichodiene; 2-hydroxytrichodiene",
            "MetaCyc: CPD-18381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 230.15,
        "deltagerr": 3.08,
        "formula": "C15H24O",
        "id": "cpd34457",
        "inchikey": "AFQODABBNISGQW-DMJDIKPUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.354,
        "name": "2-hydroxy trichodiene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:18.45",
        "pkb": "1:16:-1.29",
        "smiles": "C=C1CC(O)C[C@]1(C)[C@]1(C)CC=C(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-acetyl-3-O-trans-(p-coumaroyl)-meso-tartarate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-acetyl-3-O-trans-(p-coumaroyl)-meso-tartarate; 2-O-acetyl-3-O-trans-coutarate",
            "MetaCyc: CPD-16579"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -181.05,
        "deltagerr": 1.3,
        "formula": "C15H12O9",
        "id": "cpd34458",
        "inchikey": "AILCSCQIQZTQJR-GPEUJJIWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 336.254,
        "name": "2-O-acetyl-3-O-trans-(p-coumaroyl)-meso-tartarate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:17.66;1:17:9.40;1:20:3.15;1:21:4.62",
        "pkb": "1:16:-7.25;1:17:-5.95;1:18:-6.63",
        "smiles": "CC(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methotrexate di-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: methotrexate di-L-glutamate",
            "MetaCyc: CPD-21138"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -148.8,
        "deltagerr": 3.84,
        "formula": "C25H26N9O8",
        "id": "cpd34459",
        "inchikey": "PIHMDTSRKDVWKE-HOTGVXAUSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.536,
        "name": "methotrexate di-L-glutamate",
        "notes": [
            "GC"
        ],
        "pka": "1:30:13.92;1:36:4.31;1:39:3.08;1:41:3.66",
        "pkb": "1:29:-1.47;1:32:1.79;1:34:0.09",
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-diketo-2-naphthoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-diketo-2-naphthoyl-CoA",
            "MetaCyc: CPD-18335"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -450.85,
        "deltagerr": 2.83,
        "formula": "C32H36N7O19P3S",
        "id": "cpd34460",
        "inchikey": "KRTWUKMEBIWAFS-HSJNEKGZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.653,
        "name": "1,4-diketo-2-naphthoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:43:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(7Z)-hexadec-7-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (7Z)-hexadec-7-enoate; (7Z)-hexadecenoate; (7Z)-hexadecenoic acid; cis-7-hexadecenoic acid",
            "MetaCyc: CPD-17289"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 239.17,
        "deltagerr": 1.24,
        "formula": "C16H29O2",
        "id": "cpd34461",
        "inchikey": "PJHOFUXBXJNUAC-KTKRTIGZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 253.404,
        "name": "(7Z)-hexadec-7-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.89",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-6-O-methylnorlaudanosoline",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-6-O-methylnorlaudanosoline; (R)-6-O-methyltetrahydropapaveroline",
            "MetaCyc: CPD-21516"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -59.41,
        "deltagerr": 2.31,
        "formula": "C17H20NO4",
        "id": "cpd34462",
        "inchikey": "MGQLHNKARZOXFH-CYBMUJFWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.349,
        "name": "(R)-6-O-methylnorlaudanosoline",
        "notes": [
            "GC"
        ],
        "pka": "1:19:9.42;1:20:12.83;1:21:10.15",
        "pkb": "1:18:8.53;1:19:-6.29;1:20:-6.27;1:21:-5.10;1:22:-4.99",
        "smiles": "COc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-tetradec-3-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-tetradec-3-enoyl-CoA; 3-trans-tetradecenoyl-CoA",
            "MetaCyc: CPD-15567"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -189.32,
        "deltagerr": 2.44,
        "formula": "C35H56N7O17P3S",
        "id": "cpd34463",
        "inchikey": "SSOCUKXLUZQJHU-CTFJFIKLSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 971.845,
        "name": "(3E)-tetradec-3-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "CCCCCCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dibromo-6-(2,4-dibromo-6-hydroxyphenoxy)phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dibromo-6-(2,4-dibromo-6-hydroxyphenoxy)phenol; 2,6'OH-BDE68",
            "MetaCyc: CPD-20563"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -3.48,
        "deltagerr": 5.97,
        "formula": "C12H4Br4O3",
        "id": "cpd34464",
        "inchikey": "FJIJWARHPUGHGQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.794,
        "name": "2,4-dibromo-6-(2,4-dibromo-6-hydroxyphenoxy)phenol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:5.32;1:18:6.71",
        "pkb": "1:17:-7.00;1:18:-7.35;1:19:-3.81",
        "smiles": "[O-]c1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4R,6R,8R)-2,4,6,8-tetramethyloctacosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,6R,8R)-2,4,6,8-tetramethyloctacosanoate; (2R,4R,6R,8R)-2,4,6,8-tetramethyloctacosanoic acid; C32 mycocerosate; C32 mycocerosic acid",
            "MetaCyc: CPD-18570"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 580.81,
        "deltagerr": 2.56,
        "formula": "C32H63O2",
        "id": "cpd34465",
        "inchikey": "QFTGBKLLECAONU-OMRVPHBLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
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        "mass": 479.848,
        "name": "(2R,4R,6R,8R)-2,4,6,8-tetramethyloctacosanoate",
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            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:5.07",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "(9Z,11E)-tetradec-9,11-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E)-tetradec-9,11-dienoyl-CoA; (Z,E)-tetradec-9,11-dienoyl-CoA",
            "MetaCyc: CPD-17802"
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        "mass": 969.83,
        "name": "(9Z,11E)-tetradec-9,11-dienoyl-CoA",
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            "EQU"
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        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
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        "source": "Primary Database"
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        "abbreviation": "(+)-alpha-amorphene",
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        "aliases": [
            "Name: (1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene; zizanene",
            "MetaCyc: CPD-20214"
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        "charge": 0,
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        "deltag": 54.06,
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        "mass": 204.355,
        "name": "(+)-alpha-amorphene",
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        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@@H]2C(C)C",
        "source": "Primary Database"
    },
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        "abbreviation": "ambiguine A",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine A",
            "MetaCyc: CPD-20775"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H32ClN2",
        "id": "cpd34468",
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        "linked_compound": null,
        "mass": 406.997,
        "name": "ambiguine A",
        "notes": [
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        ],
        "pka": "1:8:16.34;1:23:17.58;1:29:15.66",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@@H]2c3c(C(C)(C)C=C)[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-19611"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 350.464,
        "name": "19-hydroxy-1,1,1-trifluoro-10(Z)-nonadecen-2-one",
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        "pka": "1:17:16.69;1:23:16.84",
        "pkb": "1:23:-1.99;1:24:-7.51",
        "smiles": "O=C(CCCCCC/C=C\\CCCCCCCCO)CC(F)(F)F",
        "source": "Primary Database"
    },
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        "abbreviation": "(R)-norprotosinomenine",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-norprotosinomenine",
            "MetaCyc: CPD-21508"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -44.76,
        "deltagerr": 2.41,
        "formula": "C18H22NO4",
        "id": "cpd34470",
        "inchikey": "WQTCGADWPORGNB-CQSZACIVSA-O",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.376,
        "name": "(R)-norprotosinomenine",
        "notes": [
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        "pka": "1:20:10.48;1:21:9.88",
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        "smiles": "COc1cc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc32)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-pyrone-6-carboxylate",
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        "aliases": [
            "Name: 2-pyrone-6-carboxylate; 2-pyrone-6-carboxylic acid",
            "MetaCyc: CPD-18742"
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        "mass": 139.087,
        "name": "2-pyrone-6-carboxylate",
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            "EQ"
        ],
        "pka": "1:9:3.01",
        "pkb": "1:7:-6.95",
        "smiles": "O=C([O-])c1cccc(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-nithiazine",
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        "aliases": [
            "Name: (E)-nithiazine",
            "MetaCyc: CPD-20987"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.46,
        "deltagerr": 3.99,
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        "is_core": 0,
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        "mass": 160.19,
        "name": "(E)-nithiazine",
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        "pka": "1:9:2.85",
        "pkb": "1:7:0.28",
        "smiles": "O=C([O-])/[NH+]=C1\\NCCCS1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-2-amino-8-oxodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-2-amino-8-oxodecanoate; L-2-amino-8-oxodecanoic acid",
            "MetaCyc: CPD-17966"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.87,
        "deltagerr": 0.6,
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        "mass": 201.265,
        "name": "L-2-amino-8-oxodecanoate",
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            "EQU"
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        "pka": "1:14:2.31",
        "pkb": "1:11:9.50;1:12:-7.34",
        "smiles": "CCC(=O)CCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,1'-distyrylpyrylethan",
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        "aliases": [
            "Name: 1,1'-distyrylpyrylethan",
            "MetaCyc: CPD-20623"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -203.29,
        "deltagerr": 4.54,
        "formula": "C28H21O10",
        "id": "cpd34474",
        "inchikey": "AVRSGNZNZIKDCF-YPCIICBESA-M",
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        "linked_compound": null,
        "mass": 516.46,
        "name": "1,1'-distyrylpyrylethan",
        "notes": [
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        "pka": "1:29:8.96;1:30:12.96;1:31:9.55;1:32:12.36;1:33:7.38;1:34:6.70",
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        "smiles": "CC(c1c([O-])cc(/C=C/c2ccc(O)c(O)c2)oc1=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl(1->2)]-D-galactose",
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        "aliases": [
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            "MetaCyc: CPD-19701"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -187.4,
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        "linked_compound": null,
        "mass": 488.442,
        "name": "alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl(1->2)]-D-galactose",
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        ],
        "pka": "1:21:13.63;1:22:13.21;1:23:12.84;1:24:14.48;1:25:15.05;1:26:11.96;1:27:12.40;1:28:11.23",
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        "smiles": "C[C@@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-methyldiplopterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-methyldiplopterol",
            "MetaCyc: CPD-14518"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.74,
        "deltagerr": 12.81,
        "formula": "C31H54O",
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        "is_core": 0,
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        "mass": 442.767,
        "name": "2-methyldiplopterol",
        "notes": [
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        "pka": "1:32:19.48",
        "pkb": "1:32:-0.84",
        "smiles": "CC1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5CC[C@]43C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-L-glutamate",
            "MetaCyc: CPD-20749"
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        "charge": -4,
        "comprised_of": null,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.583,
        "name": "UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-L-glutamate",
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        "pka": "1:29:11.85;1:30:12.41;1:31:13.58;1:32:9.70;1:37:4.19;1:44:3.54;1:48:2.97;1:50:1.73",
        "pkb": "",
        "smiles": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "dTDP-beta-L-evernitrose",
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        "aliases": [
            "Name: dTDP-beta-L-evernitrose",
            "MetaCyc: CPD-16419"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
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        "linked_compound": null,
        "mass": 587.37,
        "name": "dTDP-beta-L-evernitrose",
        "notes": [
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        "pka": "1:19:9.96;1:22:14.01;1:28:3.18;1:30:1.74",
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        "smiles": "CO[C@H]1[C@H](C)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C[C@]1(C)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7-dihydroxy-5-methyl-1-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7-dihydroxy-5-methyl-1-naphthoate; 2,7-dihydroxy-5-methyl-1-naphthoic acid",
            "MetaCyc: CPD-16518"
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        "charge": -1,
        "comprised_of": null,
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        "deltagerr": 1.94,
        "formula": "C12H9O4",
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        "linked_compound": null,
        "mass": 217.201,
        "name": "2,7-dihydroxy-5-methyl-1-naphthoate",
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        "pka": "1:13:9.89;1:14:13.06;1:16:2.31",
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        "smiles": "Cc1cc(O)cc2c(C(=O)[O-])c(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-DCA",
        "abstract_compound": null,
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            "Name: (-)-DCA; (-)-dehydrodiconiferyl alcohol",
            "MetaCyc: CPD-17075"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 39.96,
        "deltagerr": 2.43,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 358.39,
        "name": "(-)-DCA",
        "notes": [
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        "pka": "1:21:15.76;1:22:15.05;1:23:9.91",
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        "smiles": "COc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-erythro-D-gluco-octose alpha-1,8-bisphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: D-erythro-D-gluco-octose alpha-1,8-bisphosphate; octose 1,8-bisphosphate",
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        "charge": -4,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 396.138,
        "name": "D-erythro-D-gluco-octose alpha-1,8-bisphosphate",
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        "pka": "1:10:12.90;1:11:14.77;1:12:13.51;1:13:12.16;1:14:1.66;1:16:6.69;1:17:0.99;1:19:6.04",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-O-phytanyl-sn-glycero-1-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: saturated archaetidylethanolamine",
            "MetaCyc: CPD-15258"
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        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 3.03,
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        "linked_compound": null,
        "mass": 776.214,
        "name": "2,3-O-phytanyl-sn-glycero-1-phosphoethanolamine",
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        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OCC[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-methyl-(4E,8E)-sphinga-4,8-dienine",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-methyl-(4E,8E)-sphinga-4,8-dienine; 9-methyl-4E,8E-sphingadienine",
            "MetaCyc: CPD-17587"
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        "charge": 1,
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        "deltag": 350.12,
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        "mass": 312.515,
        "name": "9-methyl-(4E,8E)-sphinga-4,8-dienine",
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        "pka": "1:21:15.19;1:22:14.12",
        "pkb": "1:20:9.23;1:21:-2.78;1:22:-3.16",
        "smiles": "CCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H]([NH3+])CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,8Z,12Z,16Z,20Z,24Z)-4,8,12,16,20,24-hexamethyl-28-oxononacosa-4,8,12,16,20,24-hexaenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,8Z,12Z,16Z,20Z,24Z)-4,8,12,16,20,24-hexamethyl-28-oxononacosa-4,8,12,16,20,24-hexaenal",
            "MetaCyc: CPD-20490"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.33,
        "deltagerr": 3.14,
        "formula": "C35H56O2",
        "id": "cpd34484",
        "inchikey": "GYBKMNJQFMRDFF-XICDALQFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 508.826,
        "name": "(4Z,8Z,12Z,16Z,20Z,24Z)-4,8,12,16,20,24-hexamethyl-28-oxononacosa-4,8,12,16,20,24-hexaenal",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.61;1:14:17.91",
        "pkb": "1:36:-6.78;1:37:-7.45",
        "smiles": "CC(=O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "huvastatin acid",
        "abstract_compound": null,
        "aliases": [
            "Name: huvastatin acid",
            "MetaCyc: CPD-16947"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -209.72,
        "deltagerr": 2.01,
        "formula": "C24H37O7",
        "id": "cpd34485",
        "inchikey": "BKJBFYASJVBBPO-OHVHAHAYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.552,
        "name": "huvastatin acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:15.08;1:26:14.53;1:27:15.66;1:29:4.21",
        "pkb": "1:25:-2.72;1:26:-2.89;1:27:-2.84;1:30:-7.11",
        "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "esculeoside A",
        "abstract_compound": null,
        "aliases": [
            "Name: esculeoside A",
            "MetaCyc: CPD-18747"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -900.79,
        "deltagerr": 13.67,
        "formula": "C58H96NO29",
        "id": "cpd34486",
        "inchikey": "VSQBWNYALURFOT-VKDJZJACSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1270.378,
        "name": "esculeoside A",
        "notes": [
            "GC"
        ],
        "pka": "1:70:13.92;1:71:14.38;1:72:13.49;1:73:12.12;1:74:11.70;1:75:12.46;1:76:12.84",
        "pkb": "1:59:8.39;1:70:-3.68;1:71:-3.68;1:72:-3.69;1:73:-3.95;1:74:-3.95;1:75:-3.95;1:76:-3.95",
        "smiles": "CC(=O)O[C@H]1C[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[NH2+][C@@]12O[C@H]1CC3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12,13-epoxytrichothec-9-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 12,13-epoxytrichothec-9-ene; EPT; NSC269142; scirpene-3,4,15-triol",
            "MetaCyc: CPD-18428"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O2",
        "id": "cpd34487",
        "inchikey": "LZAJKCZTKKKZNT-XGBAVSCCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.338,
        "name": "12,13-epoxytrichothec-9-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-4.57;1:17:-3.92",
        "smiles": "CC1=CC2OC3CC[C@@](C)(C34CO4)[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,E)-alpha-bilirubin",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,E)-alpha-bilirubin; (E,E)-bilirubin-IX alpha",
            "MetaCyc: CPD-20930"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 247.71,
        "deltagerr": 4.93,
        "formula": "C33H34N4O6",
        "id": "cpd34488",
        "inchikey": "BPYKTIZUTYGOLE-BMNRKXRESA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.655,
        "name": "(E,E)-alpha-bilirubin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:18.21;1:35:17.41;1:36:11.35;1:37:10.75;1:39:4.03;1:41:4.63",
        "pkb": "1:42:-3.36;1:43:-2.75",
        "smiles": "C=CC1=C(C)/C(=C\\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S,9R,11R)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S,9R,11R)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol; C37-phenolphthiocerol A",
            "MetaCyc: CPD-18658"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 588.89,
        "deltagerr": 2.54,
        "formula": "C37H68O4",
        "id": "cpd34489",
        "inchikey": "GDIGGEUWHKJEEK-OBSFXCBMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 576.942,
        "name": "(3R,4S,9R,11R)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:10.31;1:39:15.58;1:40:14.88",
        "pkb": "1:38:-5.44;1:39:-2.72;1:40:-2.72;1:41:-4.12",
        "smiles": "CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-2-methylscoulerine",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-2-methylscoulerine",
            "MetaCyc: CPD-20734"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -19.73,
        "deltagerr": 3.49,
        "formula": "C20H23NO4",
        "id": "cpd34490",
        "inchikey": "DKBYSDUFSXFXMP-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.406,
        "name": "(S)-2-methylscoulerine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:9.23",
        "pkb": "1:21:6.28;1:22:-5.67;1:23:-4.88;1:24:-5.38;1:25:-5.89",
        "smiles": "COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isorhamnetin 3-O-(3\"-O-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isorhamnetin 3-O-(3\"-O-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14990"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -343.36,
        "deltagerr": 4.09,
        "formula": "C31H27O14",
        "id": "cpd34491",
        "inchikey": "CNKAKUZLQGNVQK-WILGQBCPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.554,
        "name": "isorhamnetin 3-O-(3\"-O-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:14.70;1:33:9.56;1:34:6.37;1:35:8.91;1:36:7.92;1:38:13.19;1:40:12.24",
        "pkb": "1:32:-2.98;1:33:-5.95;1:34:-7.70;1:35:-5.55;1:36:-6.40;1:38:-3.66;1:40:-3.97;1:43:-4.40",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-methoxy-2,4-dinitrobenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methoxy-2,4-dinitrobenzene; 2,4-dinitroanisole",
            "MetaCyc: CPD-17560"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O5",
        "id": "cpd34492",
        "inchikey": "CVYZVNVPQRKDLW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.135,
        "name": "1-methoxy-2,4-dinitrobenzene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:19.19",
        "pkb": "1:14:-5.02",
        "smiles": "COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "palmitoyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: palmitoyl phosphate",
            "MetaCyc: CPD-17617"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 36.2,
        "deltagerr": 1.32,
        "formula": "C16H31O5P",
        "id": "cpd34493",
        "inchikey": "KUIJPSLAGAQZTC-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.392,
        "name": "palmitoyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:1.23;1:20:6.27",
        "pkb": "1:17:-7.42",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-glucosyl ditrans,octacis-undecaprenyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucosyl ditrans,octacis-undecaprenyl phosphate; beta-D-glucosyl-1-phosphoundecaprenol; beta-D-glucosyl-phospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-20966"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -107.06,
        "deltagerr": 5.81,
        "formula": "C61H100O9P",
        "id": "cpd34494",
        "inchikey": "IGWCSVFNNDSUBK-IXBZAYAESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1008.429,
        "name": "beta-D-glucosyl ditrans,octacis-undecaprenyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:62:15.03;1:63:13.20;1:64:14.42;1:65:12.21;1:67:1.58",
        "pkb": "1:62:-2.98;1:63:-3.65;1:64:-3.68;1:65:-3.96;1:69:-4.40",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone; (S)-pantolactone; (S)-pantoyl lactone; L-pantoyl lactone",
            "MetaCyc: CPD-15381"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -2.23,
        "deltagerr": 0.79,
        "formula": "C6H10O3",
        "id": "cpd34495",
        "inchikey": "SERHXTVXHNVDKA-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.143,
        "name": "(3S)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:12.23",
        "pkb": "1:7:-4.01;1:8:-7.40",
        "smiles": "CC1(C)COC(=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-demethyl-8-formylriboflavin 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-demethyl-8-formylriboflavin 5'-phosphate",
            "MetaCyc: CPD-19838"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -351.52,
        "deltagerr": 2.88,
        "formula": "C17H17N4O10P",
        "id": "cpd34496",
        "inchikey": "TZAPMZFMEMVUSE-SCRDCRAPSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 467.308,
        "name": "8-demethyl-8-formylriboflavin 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:20:5.86;1:23:15.11;1:24:14.02;1:25:12.86;1:28:1.50;1:30:6.63",
        "pkb": "1:19:-0.54;1:21:-9.68;1:23:-3.36;1:24:-3.54;1:25:-3.62",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bactoprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: bactoprenol",
            "MetaCyc: CPD-20925"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 240.42,
        "deltagerr": 5.18,
        "formula": "C55H92O",
        "id": "cpd34497",
        "inchikey": "BNAIICFZMLQZKW-CYAIWNQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 769.331,
        "name": "bactoprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:56:17.11",
        "pkb": "1:56:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl geranate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl geranate",
            "MetaCyc: CPD-19248"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 146.03,
        "deltagerr": 1.23,
        "formula": "C11H18O2",
        "id": "cpd34498",
        "inchikey": "ACOBBFVLNKYODD-CSKARUKUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.262,
        "name": "methyl geranate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:12:-6.79",
        "smiles": "COC(=O)/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-aminocyclopentanedione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-aminocyclopentanedione; AKOS006348081; SureCN5551230",
            "MetaCyc: CPD-16936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.89,
        "deltagerr": 1.85,
        "formula": "C5H7NO2",
        "id": "cpd34499",
        "inchikey": "HONVBDHDLJUKLX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.116,
        "name": "2-aminocyclopentanedione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:9.84",
        "pkb": "1:6:5.85;1:7:-7.82;1:8:-8.77",
        "smiles": "NC1C(=O)CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylcyclohex-1,5-diene-1-carbonyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylcyclohex-1,5-diene-1-carbonyl-CoA",
            "MetaCyc: CPD-14810"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -356.27,
        "deltagerr": 2.69,
        "formula": "C29H40N7O17P3S",
        "id": "cpd34500",
        "inchikey": "QRCLVXDEXGRETH-KYUGGUJGSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 883.653,
        "name": "4-methylcyclohex-1,5-diene-1-carbonyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:12.61;1:42:0.92;1:44:5.94;1:45:0.83;1:47:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:38:-3.87",
        "smiles": "CC1C=CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])=CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "{[4-({1-[5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}oxy)phenyl]methyl}(methyl)[(3-methyloxetan-3-yl)methyl]amine",
        "abstract_compound": null,
        "aliases": [
            "Name: {[4-({1-[5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}oxy)phenyl]methyl}(methyl)[(3-methyloxetan-3-yl)methyl]amine",
            "MetaCyc: CPD-20886"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -13.67,
        "deltagerr": 3.51,
        "formula": "C26H31N4O5",
        "id": "cpd34501",
        "inchikey": "QPXDFWVAPQNHHH-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 478.547,
        "name": "{[4-({1-[5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}oxy)phenyl]methyl}(methyl)[(3-methyloxetan-3-yl)methyl]amine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:27:-2.54;1:29:8.95;1:31:-7.80;1:32:-5.62;1:33:-4.77;1:34:-5.14;1:35:-4.33",
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+](C)CC5(C)COC5)cc4)C3)o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-dec-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-dec-2-enoate; (2E)-decenoate",
            "MetaCyc: CPD-21018"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 112.21,
        "deltagerr": 0.71,
        "formula": "C10H17O2",
        "id": "cpd34502",
        "inchikey": "WXBXVVIUZANZAU-CMDGGOBGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.243,
        "name": "(2E)-dec-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:4.83",
        "pkb": "",
        "smiles": "CCCCCCC/C=C/C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z)-hexadeca-9,12-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z)-hexadeca-9,12-dienoate; (9Z,12Z)-hexadecadienoate; 16:2-delta9,12",
            "MetaCyc: CPD-17476"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 238.18,
        "deltagerr": 1.28,
        "formula": "C16H27O2",
        "id": "cpd34503",
        "inchikey": "RVEKLXYYCHAMDF-UTOQUPLUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 251.388,
        "name": "(9Z,12Z)-hexadeca-9,12-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:4.99",
        "pkb": "",
        "smiles": "CCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "clavaphyllene",
        "abstract_compound": null,
        "aliases": [
            "Name: clavaphyllene",
            "MetaCyc: CPD-18468"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H40",
        "id": "cpd34504",
        "inchikey": "KEWHXPJNBRKPIV-YCRSHSPUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.591,
        "name": "clavaphyllene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC/C=C(\\C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nabumetone",
        "abstract_compound": null,
        "aliases": [
            "Name: nabumetone",
            "MetaCyc: CPD-20533"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 135.15,
        "deltagerr": 1.72,
        "formula": "C15H16O2",
        "id": "cpd34505",
        "inchikey": "BLXXJMDCKKHMKV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.29,
        "name": "nabumetone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:19.59",
        "pkb": "1:16:-7.28;1:17:-4.83",
        "smiles": "COc1ccc2cc(CCC(C)=O)ccc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,7,3',4'-pentamethylquercetagetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,7,3',4'-pentamethylquercetagetin",
            "MetaCyc: CPD-14860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -152.01,
        "deltagerr": 3.41,
        "formula": "C20H20O8",
        "id": "cpd34506",
        "inchikey": "RIGYMJVFEJNCKD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 388.373,
        "name": "3,6,7,3',4'-pentamethylquercetagetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:7.73",
        "pkb": "1:21:-5.59;1:22:-9.92;1:23:-4.64;1:24:-4.21;1:25:-4.97;1:26:-6.75;1:27:-5.30;1:28:-5.71",
        "smiles": "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-dihydroxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-dihydroxycoumarin",
            "MetaCyc: CPD-19824"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -106.15,
        "deltagerr": 1.79,
        "formula": "C9H6O4",
        "id": "cpd34507",
        "inchikey": "KIQQFVJHWNCGAU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.144,
        "name": "5,7-dihydroxycoumarin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:8.84;1:11:7.49",
        "pkb": "1:10:-6.90;1:11:-7.00;1:12:-6.94",
        "smiles": "O=c1ccc2c(O)cc(O)cc2o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "chlorophyll d'",
        "abstract_compound": null,
        "aliases": [
            "Name: chlorophyll d'",
            "MetaCyc: CPD-18896"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H69MgN4O6",
        "id": "cpd34508",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 894.467,
        "name": "chlorophyll d'",
        "notes": [
            "GC"
        ],
        "pka": "1:50:12.58",
        "pkb": "1:59:-7.56;1:60:-6.65;1:61:-8.26;1:62:-7.12",
        "smiles": "CCc1c(C)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c(C)c(C=O)c3C=2)C=C2[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C5[C@H](C(=O)OC)C4=O)N2~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-oxo-24-xi(24')-dihydro-obtusifoliol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-oxo-24-xi(24')-dihydro-obtusifoliol",
            "MetaCyc: CPD-19591"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.76,
        "deltagerr": 9.54,
        "formula": "C30H50O2",
        "id": "cpd34509",
        "inchikey": "QIMZYCNLKOQQPT-GJWBGVCKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "7-oxo-24-xi(24')-dihydro-obtusifoliol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:19.02",
        "pkb": "1:31:-1.04;1:32:-5.17",
        "smiles": "CC(C)C(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,11Z,14Z)-eicosatrienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,11Z,14Z)-eicosatrienoate; (5Z,11Z,14Z)-icosatrienoate; 5,11,14-icosatrienoic acid; sciadonate",
            "MetaCyc: CPD-17350"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 321.82,
        "deltagerr": 1.7,
        "formula": "C20H33O2",
        "id": "cpd34510",
        "inchikey": "PRHHYVQTPBEDFE-URZBRJKDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.479,
        "name": "(5Z,11Z,14Z)-eicosatrienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:4.89",
        "pkb": "",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate",
            "MetaCyc: CPD-16808"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -72.3,
        "deltagerr": 0.48,
        "formula": "C6H11NO5",
        "id": "cpd34511",
        "inchikey": "BWCRWWBHRAOURT-VYOXQMNSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.149,
        "name": "(2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.76;1:9:14.58;1:10:13.20;1:12:4.04",
        "pkb": "1:7:7.03;1:8:-2.98;1:9:-3.39;1:10:-3.51",
        "smiles": "[NH3+]/C(=C\\[C@H](O)[C@H](O)CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17(E)-cheilanthenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 17(E)-cheilanthenediol",
            "MetaCyc: CPD-16977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.68,
        "deltagerr": 6.61,
        "formula": "C25H44O2",
        "id": "cpd34512",
        "inchikey": "PDRNQNQJDMLWPU-DRHZDCPJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.621,
        "name": "17(E)-cheilanthenediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:16.33",
        "pkb": "1:26:-2.22;1:27:-0.44",
        "smiles": "C/C(=C\\CO)CC[C@@H]1C(C)(O)CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C34 beta-D-mannosyl phosphomycoketide",
        "abstract_compound": null,
        "aliases": [
            "Name: C34 beta-D-mannosyl phosphomycoketide; beta-D-mannosyl C34-phosphomycoketide",
            "MetaCyc: CPD-18611"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -370.02,
        "deltagerr": 2.81,
        "formula": "C40H80O9P",
        "id": "cpd34513",
        "inchikey": "LXDJRQFFCIMYRI-URPYYCOXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 736.04,
        "name": "C34 beta-D-mannosyl phosphomycoketide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:15.03;1:42:13.20;1:43:14.42;1:44:12.21;1:46:1.62",
        "pkb": "1:41:-2.98;1:42:-3.65;1:43:-3.68;1:44:-3.96;1:48:-4.40",
        "smiles": "CCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-hydroxyoctadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-hydroxystearate",
            "MetaCyc: CPD-17640"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 245.06,
        "deltagerr": 1.43,
        "formula": "C18H35O3",
        "id": "cpd34514",
        "inchikey": "VLHZUYUOEGBBJB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.473,
        "name": "18-hydroxyoctadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.84;1:21:4.95",
        "pkb": "1:19:-1.99",
        "smiles": "O=C([O-])CCCCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-1-butanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-1-butanamine; N-methylbutylamine",
            "MetaCyc: CPD-19539"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 137.51,
        "deltagerr": 1.13,
        "formula": "C5H14N",
        "id": "cpd34515",
        "inchikey": "QCOGKXLOEWLIDC-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.172,
        "name": "N-methyl-1-butanamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:10.55",
        "smiles": "CCCC[NH2+]C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-threo-2-amino-3-methylpentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-threo-2-amino-3-methylpentanoate; L-allo-isoleucine; alle",
            "MetaCyc: CPD-16506"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.93,
        "deltagerr": 0.45,
        "formula": "C6H13NO2",
        "id": "cpd34516",
        "inchikey": "AGPKZVBTJJNPAG-UHNVWZDZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.174,
        "name": "(+)-threo-2-amino-3-methylpentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:2.79",
        "pkb": "1:7:9.59",
        "smiles": "CC[C@@H](C)[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-L-oleandrose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-L-oleandrose",
            "MetaCyc: CPD-15617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.97,
        "deltagerr": 0.5,
        "formula": "C7H14O4",
        "id": "cpd34517",
        "inchikey": "GOYBREOSJSERKM-ACZMJKKPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 162.185,
        "name": "aldehydo-L-oleandrose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:16.34;1:9:15.24;1:10:13.20",
        "pkb": "1:8:-7.02;1:9:-3.05;1:10:-3.58;1:11:-4.14",
        "smiles": "CO[C@@H](CC=O)[C@@H](O)[C@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-beta-D-glucosyl-esculetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-beta-D-glucosyl-esculetin",
            "MetaCyc: CPD-14455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -263.41,
        "deltagerr": 2.32,
        "formula": "C15H16O9",
        "id": "cpd34518",
        "inchikey": "XLBKNDGYXFZZDS-ZHZXCYKASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.286,
        "name": "3-O-beta-D-glucosyl-esculetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.03;1:17:7.62;1:18:13.20;1:19:14.42;1:20:12.20",
        "pkb": "1:16:-2.98;1:17:-7.22;1:18:-3.65;1:19:-3.68;1:20:-3.95;1:21:-8.39;1:23:-5.31;1:24:-4.33",
        "smiles": "O=c1oc2cc(O)ccc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sarcinaxanthin beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: sarcinaxanthin beta-D-glucoside; sarcinaxanthin monoglucoside",
            "MetaCyc: CPD-20672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.3,
        "deltagerr": 7.66,
        "formula": "C56H82O7",
        "id": "cpd34519",
        "inchikey": "BRWOXKPPNFPCOO-KMXUZMIRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 867.26,
        "name": "sarcinaxanthin beta-D-glucoside",
        "notes": [
            "GC"
        ],
        "pka": "1:57:16.65;1:58:15.02;1:59:13.20;1:60:14.41;1:61:12.21",
        "pkb": "1:57:-2.08;1:58:-2.98;1:59:-3.65;1:60:-3.68;1:61:-3.95;1:62:-4.08;1:63:-4.94",
        "smiles": "C=C1CC[C@H](C/C=C(\\C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(=C)CC[C@H](C/C=C(\\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hapalindole L",
        "abstract_compound": null,
        "aliases": [
            "Name: hapalindole L",
            "MetaCyc: CPD-20807"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H24ClN2",
        "id": "cpd34520",
        "inchikey": "UTSDPNHKWNNPDD-GOQBWSAFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.879,
        "name": "hapalindole L",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.84;1:19:18.40;1:24:16.83",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oxidized coenzyme F420-4",
        "abstract_compound": null,
        "aliases": [
            "Name: oxidized coenzyme F420-4; oxidized factor F420-4",
            "MetaCyc: CPD-19654"
        ],
        "charge": -7,
        "comprised_of": null,
        "deltag": -853.38,
        "deltagerr": 4.1,
        "formula": "C39H43N7O24P",
        "id": "cpd34521",
        "inchikey": "WGTRVPIWWLCOQL-DKJXVAHLSA-G",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1024.775,
        "name": "oxidized coenzyme F420-4",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:45:6.30;1:47:9.56;1:53:3.98;1:59:4.46;1:61:3.27;1:63:2.84;1:65:3.62;1:68:1.76",
        "pkb": "1:47:-5.98",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetylglycinate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetylglycinate; N-acetylglycine; acetylaminoacetate",
            "MetaCyc: CPD-19247"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -60.11,
        "deltagerr": 0.45,
        "formula": "C4H6NO3",
        "id": "cpd34522",
        "inchikey": "OKJIRPAQVSHGFK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.096,
        "name": "N-acetylglycinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.58;1:8:3.77",
        "pkb": "1:6:-2.05",
        "smiles": "CC(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-ribonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-ribonate; 2-deoxy-ribonic acid; erythro-pentonic acid",
            "MetaCyc: CPD-16715"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -194.2,
        "deltagerr": 0.53,
        "formula": "C5H9O5",
        "id": "cpd34523",
        "inchikey": "SJXSBTISVFRFLJ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 149.123,
        "name": "2-deoxy-ribonate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:16.05;1:7:14.99;1:8:13.25;1:9:3.57",
        "pkb": "1:6:-2.41;1:7:-3.29;1:8:-4.22",
        "smiles": "O=C([O-])C(O)C(O)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "n-phenyltaurine",
        "abstract_compound": null,
        "aliases": [
            "Name: n-phenyltaurine",
            "MetaCyc: CPD0-2543"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -78.41,
        "deltagerr": 1.2,
        "formula": "C8H10NO3S",
        "id": "cpd34524",
        "inchikey": "IAVHKMVGTPXJIC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.232,
        "name": "n-phenyltaurine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:-1.10",
        "pkb": "1:9:4.66",
        "smiles": "O=S(=O)([O-])CCNc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7E,10Z,13Z,15Z,17R,19Z)-17-hydroperoxydocosa 4,7,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7E,10Z,13Z,15Z,17R,19Z)-17-hydroperoxydocosa 4,7,10,13,15,19-hexaenoate; 17R-hydroperoxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoate; 17R-hydroperoxydocosahexaenoate",
            "MetaCyc: CPD66-71"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 13.75,
        "deltagerr": 3.04,
        "formula": "C22H31O4",
        "id": "cpd34525",
        "inchikey": "BNHQALRBDJVUQB-NGHKTGSUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.484,
        "name": "(4Z,7E,10Z,13Z,15Z,17R,19Z)-17-hydroperoxydocosa 4,7,10,13,15,19-hexaenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.89;1:25:11.71",
        "pkb": "1:25:-4.24;1:26:-5.10",
        "smiles": "CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-sulfinoacetaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-sulfinoacetaldehyde",
            "MetaCyc: CPD-15830"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H3O3S",
        "id": "cpd34526",
        "inchikey": "GPIFJZBDHMKDSK-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 107.104,
        "name": "2-sulfinoacetaldehyde",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:16.51;1:5:2.00",
        "pkb": "1:3:-7.17",
        "smiles": "O=CCS(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7,3',4'-tetra-O-methylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,3',4'-tetra-O-methylquercetin; 3,7,3',4'-tetramethylquercetin; 5-hydroxy-3,7,3',4'-tetramethoxyflavone",
            "MetaCyc: CPD-14852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -127.18,
        "deltagerr": 3.02,
        "formula": "C19H18O7",
        "id": "cpd34527",
        "inchikey": "HHGPYJLEJGNWJA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.347,
        "name": "3,7,3',4'-tetra-O-methylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:7.16",
        "pkb": "1:20:-6.45;1:21:-9.90;1:22:-4.28;1:23:-5.11;1:24:-4.73;1:25:-5.55;1:26:-6.73",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-epilegionaminate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-epilegionaminate; 4-epilegionaminic acid; 5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonate",
            "MetaCyc: CPD-18455"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.71,
        "deltagerr": 1.04,
        "formula": "C13H21N2O8",
        "id": "cpd34528",
        "inchikey": "ZJOSXOOPEBJBMC-DUNHYASQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.317,
        "name": "4-epilegionaminate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.38;1:15:12.88;1:16:14.97;1:19:14.32;1:21:3.16;1:22:11.11",
        "pkb": "1:16:-2.88;1:17:-1.04;1:18:-1.64;1:19:-3.10;1:22:-5.17",
        "smiles": "CC(=O)N[C@H]([C@@H]1O[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1NC(C)=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Galf",
        "abstract_compound": null,
        "aliases": [
            "Name: Galf; a-dgal-HEX-1:4; alpha-D-Galf",
            "MetaCyc: A-DGAL-HEX-1:4"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34529",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "Galf",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4H-1-benzopyran-4-one, 7,8-dihydroxy-2-(4-hydroxyphenyl)-",
        "abstract_compound": null,
        "aliases": [
            "Name: 4H-1-benzopyran-4-one, 7,8-dihydroxy-2-(4-hydroxyphenyl)-; 7,8,4'-OH-flavone; 7,8,4'-hydroxyflavone; 7,8,4'-trihydroxyflavone",
            "MetaCyc: CPD-15480"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -99.34,
        "deltagerr": 2.49,
        "formula": "C15H9O5",
        "id": "cpd34530",
        "inchikey": "HJCIUNMVLYBADX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 270.241,
        "name": "4H-1-benzopyran-4-one, 7,8-dihydroxy-2-(4-hydroxyphenyl)-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:8.73;1:17:6.73;1:19:12.11",
        "pkb": "1:16:-6.39;1:17:-8.31;1:18:-7.95;1:19:-5.48;1:20:-5.43",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2c(O)c([O-])ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "27-O-(3-methoxy-butanoyl)-octacosanoayl-lipid A",
        "abstract_compound": null,
        "aliases": [
            "Name: 27-O-(3-methoxy-butanoyl)-octacosanoayl-lipid A; Sinorhizobium meliloti lipid A structure A",
            "MetaCyc: CPD-18268"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 1011.87,
        "deltagerr": 7.68,
        "formula": "C109H204N2O27P2",
        "id": "cpd34531",
        "inchikey": "PHNQHAKWYJRKRQ-YHBPJICNSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2036.755,
        "name": "27-O-(3-methoxy-butanoyl)-octacosanoayl-lipid A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:110:12.49;1:111:11.98;1:112:14.60;1:122:13.18;1:124:0.61;1:125:5.65;1:126:1.31;1:127:6.37",
        "pkb": "1:112:-2.98;1:122:-3.65",
        "smiles": "CCCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)OC(=O)CC(C)OC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-[(3R)-8-[(2E)-but-2-enoyl]-6-(5,6-dihydropyridin-2-yl)-2-oxo-4,8-dihydro-3H-1,5-oxathiocin-3-yl]acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-[(3R)-8-[(2E)-but-2-enoyl]-6-(5,6-dihydropyridin-2-yl)-2-oxo-4,8-dihydro-3H-1,5-oxathiocin-3-yl]acetamide",
            "MetaCyc: CPD-19922"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.54,
        "deltagerr": 2.53,
        "formula": "C17H20N2O4S",
        "id": "cpd34532",
        "inchikey": "MHBCDHASHKWNFW-HNNYIIFFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.416,
        "name": "N-[(3R)-8-[(2E)-but-2-enoyl]-6-(5,6-dihydropyridin-2-yl)-2-oxo-4,8-dihydro-3H-1,5-oxathiocin-3-yl]acetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:15:10.65;1:19:12.27",
        "pkb": "1:18:6.15;1:20:-1.94;1:21:-5.33;1:22:-7.94",
        "smiles": "C/C=C/C(=O)C1/C=C(/C2=NCCC=C2)SC[C@H](NC(C)=O)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-palmitoyl-2-O-sulfo-alpha,alpha-trehalose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-palmitoyl-2-O-sulfo-alpha,alpha-trehalose; 2'-palmitoyl-trehalose-2 sulfate; SL659",
            "MetaCyc: CPD-18704"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -506.03,
        "deltagerr": 3.36,
        "formula": "C28H51O15S",
        "id": "cpd34533",
        "inchikey": "AKFSXZFFUZRYPP-FJUFGMPQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 659.762,
        "name": "2'-palmitoyl-2-O-sulfo-alpha,alpha-trehalose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:14.63;1:30:15.11;1:32:13.75;1:33:14.20;1:34:12.39;1:35:12.95;1:38:-1.98",
        "pkb": "1:29:-2.98;1:30:-2.98;1:32:-3.65;1:33:-3.65;1:34:-3.69;1:35:-3.71;1:39:-4.40",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydroxycalonectrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydroxycalonectrin",
            "MetaCyc: CPD-18417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H26O8",
        "id": "cpd34534",
        "inchikey": "JSKXQQKSUOVSKS-PPYRBSBRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 382.41,
        "name": "7,8-dihydroxycalonectrin",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.68;1:23:13.25",
        "pkb": "1:20:-6.71;1:21:-7.31;1:22:-3.41;1:23:-3.45;1:25:-3.93;1:27:-4.57",
        "smiles": "CC(=O)OC[C@@]12C(C=C(C)[C@@H](O)[C@H]1O)OC1[C@H](OC(C)=O)C[C@@]2(C)C12CO2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "illudin B",
        "abstract_compound": null,
        "aliases": [
            "Name: illudin B",
            "MetaCyc: CPD-20147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.79,
        "deltagerr": 4.17,
        "formula": "C15H22O5",
        "id": "cpd34535",
        "inchikey": "MVHBMSFOLKLQJQ-HYKPAMGXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.336,
        "name": "illudin B",
        "notes": [
            "GC"
        ],
        "pka": "1:16:13.46;1:18:14.51;1:19:13.96;1:20:12.64",
        "pkb": "1:16:-3.32;1:17:-8.97;1:18:-3.27;1:19:-3.34;1:20:-3.79",
        "smiles": "CC1(C)[C@H](O)C2=C(C(=O)[C@](C)(O)C3(CC3)[C@@]2(C)O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-5,5-dihydroxy-4-methyl-pentanoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-5,5-dihydroxy-4-methyl-pentanoic acid; 5,5-dihydroxy-leucine; 5,5-dihydroxyleucine",
            "MetaCyc: CPD-17724"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -159.14,
        "deltagerr": 0.59,
        "formula": "C6H13NO4",
        "id": "cpd34536",
        "inchikey": "XUCOLQITPSNBGF-DMTCNVIQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 163.173,
        "name": "2-amino-5,5-dihydroxy-4-methyl-pentanoic acid",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.20;1:9:14.17;1:11:2.20",
        "pkb": "1:7:8.91;1:8:-3.89;1:9:-3.89",
        "smiles": "C[C@H](C[C@H]([NH3+])C(=O)[O-])C(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "valienol 7-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: valienol 7-phosphate",
            "MetaCyc: CPD-18794"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -283.0,
        "deltagerr": 1.47,
        "formula": "C7H11O8P",
        "id": "cpd34537",
        "inchikey": "MRLBLQJGXWLBBK-VZFHVOOUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.133,
        "name": "valienol 7-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.49;1:9:15.32;1:10:12.65;1:11:13.57;1:12:1.82;1:14:6.85",
        "pkb": "1:8:-3.36;1:9:-3.47;1:10:-3.64;1:11:-3.64",
        "smiles": "O=P([O-])([O-])OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "quinoxaline-2-carboxyl adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: quinoxaline-2-carboxyl adenylate",
            "MetaCyc: CPD-18550"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -228.89,
        "deltagerr": 4.23,
        "formula": "C19H17N7O8P",
        "id": "cpd34538",
        "inchikey": "VMJWEICPCDRXQL-SCFUHWHPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 502.359,
        "name": "quinoxaline-2-carboxyl adenylate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:13.98;1:28:12.46;1:31:-0.47",
        "pkb": "1:21:1.13;1:22:3.94;1:23:-7.46;1:24:-1.11;1:25:-4.94;1:27:-3.67;1:28:-3.85",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2cnc3ccccc3n2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-epigallocatechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-epigallocatechin; (2S,3S)-epigallocatechin",
            "MetaCyc: CPD-19101"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.38,
        "deltagerr": 3.6,
        "formula": "C15H14O7",
        "id": "cpd34539",
        "inchikey": "XMOCLSLCDHWDHP-WFASDCNBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 306.271,
        "name": "(+)-epigallocatechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:8.73;1:17:9.51;1:18:10.61;1:19:11.23;1:20:13.94;1:21:14.73",
        "pkb": "1:16:-5.38;1:17:-5.43;1:18:-6.01;1:19:-6.01;1:20:-3.29;1:21:-6.61;1:22:-4.92",
        "smiles": "Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methyl-5-hydroxy-fusarubinaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methyl-5-hydroxy-fusarubinaldehyde",
            "MetaCyc: CPD-18184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.79,
        "deltagerr": 2.81,
        "formula": "C16H16O6",
        "id": "cpd34540",
        "inchikey": "UBUYLGPFNFERNI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.299,
        "name": "8-O-methyl-5-hydroxy-fusarubinaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.96;1:19:9.95;1:20:7.58",
        "pkb": "1:17:-7.04;1:18:-7.66;1:19:-5.16;1:20:-6.18;1:21:-4.58;1:22:-5.20",
        "smiles": "COc1cc(OC)c2c(O)c(C=O)c(CC(C)=O)cc2c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-bromo-4,5-dihydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-bromo-4,5-dihydroxybenzoate",
            "MetaCyc: CPD-20593"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -127.49,
        "deltagerr": 1.84,
        "formula": "C7H4BrO4",
        "id": "cpd34541",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.01,
        "name": "3-bromo-4,5-dihydroxybenzoate",
        "notes": [
            "GC"
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        "pka": "1:9:11.93;1:10:8.38;1:12:4.03",
        "pkb": "1:9:-6.68;1:10:-7.11",
        "smiles": "O=C([O-])c1cc(O)c(O)c(Br)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Enerzer",
        "abstract_compound": null,
        "aliases": [
            "Name: Enerzer; Isocarboxazid; Marplan; Marplon; isocarboxazid",
            "MetaCyc: CPD-17676"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 2.33,
        "deltagerr": 2.01,
        "formula": "C12H13N3O2",
        "id": "cpd34542",
        "inchikey": "XKFPYPQQHFEXRZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.254,
        "name": "Enerzer",
        "notes": [
            "GC"
        ],
        "pka": "1:14:10.42",
        "pkb": "1:13:2.83;1:15:-2.38;1:17:-7.51",
        "smiles": "Cc1cc(C(=O)NNCc2ccccc2)no1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lycopaoctaene",
        "abstract_compound": null,
        "aliases": [
            "Name: lycopaoctaene",
            "MetaCyc: CPD-20653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 217.86,
        "deltagerr": 4.14,
        "formula": "C40H66",
        "id": "cpd34543",
        "inchikey": "BGVXBZXEFXMRGJ-DPOFWPLISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 546.961,
        "name": "lycopaoctaene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dimethylphenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dimethylphenol; 2,5-xylenol",
            "MetaCyc: CPD-16609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 77.49,
        "deltagerr": 0.79,
        "formula": "C8H10O",
        "id": "cpd34544",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 122.166,
        "name": "2,5-dimethylphenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.47",
        "pkb": "1:9:-5.46",
        "smiles": "Cc1ccc(C)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-S-hydroxy-alpha-ionylideneethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-S-hydroxy-alpha-ionylideneethanol",
            "MetaCyc: CPD-20089"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.51,
        "deltagerr": 1.33,
        "formula": "C15H24O2",
        "id": "cpd34545",
        "inchikey": "ONQIEZIIEVPSQJ-IVLWJBKXSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.353,
        "name": "4'-S-hydroxy-alpha-ionylideneethanol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.44;1:17:18.22",
        "pkb": "1:16:-2.17;1:17:-1.39",
        "smiles": "CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cetoniacytone A",
        "abstract_compound": null,
        "aliases": [
            "Name: cetoniacytone A",
            "MetaCyc: CPD-17535"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -147.37,
        "deltagerr": 3.73,
        "formula": "C9H11NO5",
        "id": "cpd34546",
        "inchikey": "JYYJQJKNUQRQSW-YIZRAAEISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.19,
        "name": "cetoniacytone A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:10:13.79;1:11:14.38;1:14:12.98",
        "pkb": "1:11:-3.19;1:12:-5.64;1:14:-3.60;1:15:-4.30",
        "smiles": "CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzalide B",
        "abstract_compound": null,
        "aliases": [
            "Name: oryzalide B",
            "MetaCyc: CPD-16735"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28O4",
        "id": "cpd34547",
        "inchikey": "QINXJSIKYUBGSE-YTIKLVDDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.428,
        "name": "oryzalide B",
        "notes": [
            "GC"
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        "pka": "1:20:19.71;1:22:11.80",
        "pkb": "1:20:-0.74;1:21:-7.19;1:22:-4.20",
        "smiles": "C=C1C2CCC3[C@@]4(C)C(CC[C@]3(C2)[C@H]1O)C(C)(C)C(=O)O[C@H]4O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C95 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C95 dolichol diphosphate; dolichol-19 diphosphate",
            "MetaCyc: CPD-17848"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1537.56,
        "deltagerr": 10.78,
        "formula": "C95H156O7P2",
        "id": "cpd34548",
        "inchikey": "PLZIFRPVMUGVSY-JLBBURDMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1471.213,
        "name": "C95 dolichol diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:96:1.78;1:97:7.42;1:99:3.22",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxyhexanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxyhexanoyl-CoA; (R)-3-hydroxyhexanoyl-CoA",
            "MetaCyc: CPD-14915"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -395.96,
        "deltagerr": 1.94,
        "formula": "C27H42N7O18P3S",
        "id": "cpd34549",
        "inchikey": "VAAHKRMGOFIORX-RLVCGTLZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 877.646,
        "name": "(3R)-3-hydroxyhexanoyl-CoA",
        "notes": [
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            "EQU"
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        "pka": "1:38:12.61;1:41:0.92;1:43:5.94;1:44:0.83;1:46:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:38:-3.87",
        "smiles": "CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7S,8E,10Z,13Z,15E,17R,19Z)-7-hydroperoxy17-hydroxydocosa-4,8,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7S,8E,10Z,13Z,15E,17R,19Z)-7-hydroperoxy17-hydroxydocosa-4,8,10,13,15,19-hexaenoate; 7S-hydroperoxy,17R-hydroxy-docosahexaenoate",
            "MetaCyc: CPD66-74"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -29.11,
        "deltagerr": 3.12,
        "formula": "C22H31O5",
        "id": "cpd34550",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "(4Z,7S,8E,10Z,13Z,15E,17R,19Z)-7-hydroperoxy17-hydroxydocosa-4,8,10,13,15,19-hexaenoate",
        "notes": [
            "GC"
        ],
        "pka": "1:23:17.72;1:24:4.44;1:26:11.71",
        "pkb": "1:23:-1.61;1:26:-4.24;1:27:-5.10",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])OO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-glucosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-15429"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 616.74,
        "deltagerr": 6.81,
        "formula": "C69H113NO17P2",
        "id": "cpd34551",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1290.596,
        "name": "beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
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            "EQU"
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        "pka": "1:70:11.90;1:71:15.03;1:74:13.46;1:75:12.96;1:76:14.43;1:77:12.42;1:79:3.17;1:80:1.73",
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        "smiles": "CC(=O)N[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate; (2S,3R)-2-hydroxy-3-(indol-3-yl)butanoate; indolmycenate; indolmycenic acid",
            "MetaCyc: CPD-18934"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 53.84,
        "deltagerr": 1.05,
        "formula": "C12H12NO3",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 218.232,
        "name": "(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate",
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        "pka": "1:13:16.15;1:14:13.92;1:16:4.20",
        "pkb": "1:14:-3.95",
        "smiles": "C[C@H](c1c[nH]c2ccccc12)[C@H](O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "african-3-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: african-3-ene",
            "MetaCyc: CPD-20165"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.44,
        "deltagerr": 4.4,
        "formula": "C15H24",
        "id": "cpd34553",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "african-3-ene",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=CC[C@H]2C1CC(C)(C)C[C@@H]1C[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hapalindole H",
        "abstract_compound": null,
        "aliases": [
            "Name: hapalindole H",
            "MetaCyc: CPD-20800"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd34554",
        "inchikey": "KKBSCOYPFFECKY-LKRGOLFISA-N",
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        "mass": 304.434,
        "name": "hapalindole H",
        "notes": [
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        "pka": "1:5:15.96;1:19:18.16;1:23:16.78",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@@H]2CC[C@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-O-methylguanosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-O-methylguanosine",
            "MetaCyc: CPD-20407"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.88,
        "deltagerr": 2.93,
        "formula": "C12H17N5O5",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 311.297,
        "name": "2'-O-methylguanosine",
        "notes": [
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        "pka": "1:18:14.70;1:19:12.99",
        "pkb": "1:13:-5.65;1:14:1.46;1:15:-2.15;1:18:-2.98;1:19:-3.67;1:21:-4.13;1:22:-4.88",
        "smiles": "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)n(C)c(N)nc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6'-chloromelleolide F",
        "abstract_compound": null,
        "aliases": [
            "Name: 6'-chloromelleolide F",
            "MetaCyc: CPD-20141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.4,
        "deltagerr": 6.59,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.931,
        "name": "6'-chloromelleolide F",
        "notes": [
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        "pka": "1:25:15.17;1:26:10.03;1:27:7.21;1:29:12.94",
        "pkb": "1:25:-2.77;1:26:-4.30;1:27:-6.54;1:28:-7.00;1:29:-3.70",
        "smiles": "Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nafuredin",
        "abstract_compound": null,
        "aliases": [
            "Name: nafuredin",
            "MetaCyc: CPD-15892"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -35.5,
        "deltagerr": 4.24,
        "formula": "C22H32O4",
        "id": "cpd34557",
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        "is_core": 0,
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        "mass": 360.492,
        "name": "nafuredin",
        "notes": [
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        "pka": "1:23:11.64",
        "pkb": "1:23:-4.27;1:24:-7.47;1:26:-4.27",
        "smiles": "CC[C@H](C)/C=C/C=C(\\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)[C@H](O)[C@@H]2O[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "citreoisocoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: citreoisocoumarin",
            "MetaCyc: CPD-18256"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -168.14,
        "deltagerr": 1.8,
        "formula": "C14H14O6",
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        "linked_compound": null,
        "mass": 278.261,
        "name": "citreoisocoumarin",
        "notes": [
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            "EQ"
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        "pka": "1:1:19.54;1:16:14.94;1:17:8.43;1:18:10.27",
        "pkb": "1:15:-7.54;1:16:-2.82;1:17:-5.78;1:18:-4.02;1:19:-6.91",
        "smiles": "CC(=O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-2,4,6-trimethyltetracos-2-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-2,4,6-trimethyltetracos-2-enoyl-CoA; C27-mycolipenyl-CoA",
            "MetaCyc: CPD-18564"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 86.33,
        "deltagerr": 3.25,
        "formula": "C48H82N7O17P3S",
        "id": "cpd34559",
        "inchikey": "WZHGNXKRUDLHOX-DUPGOJFYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1154.194,
        "name": "(E)-2,4,6-trimethyltetracos-2-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:12.61;1:61:0.92;1:63:5.94;1:64:0.83;1:66:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:57:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\\C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione; 3,3',5,5'-tetramethoxydiphenoquinone; TMPQ; cerulignone; coerulignone",
            "MetaCyc: CPD-19233"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.6,
        "deltagerr": 3.6,
        "formula": "C16H16O6",
        "id": "cpd34560",
        "inchikey": "WASNBVDBYSQBPH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.299,
        "name": "3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:17:-9.80;1:19:-4.33;1:20:-5.29;1:21:-4.83;1:22:-5.78",
        "smiles": "COC1=CC(=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "NaNH4HPO4 &middot, 4H2O",
        "abstract_compound": null,
        "aliases": [
            "Name: NaNH4HPO4 &middot, 4H2O; ammonium sodium phosphate dibasic tetrahydrate",
            "MetaCyc: CPD0-2622"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34561",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 209.06699,
        "name": "NaNH4HPO4 &middot, 4H2O",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-dihydrokaempferol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-dihydrokaempferol",
            "MetaCyc: CPD-15886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.07,
        "deltagerr": 2.69,
        "formula": "C15H12O6",
        "id": "cpd34562",
        "inchikey": "PADQINQHPQKXNL-CABCVRRESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.256,
        "name": "(-)-dihydrokaempferol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.73;1:17:7.75;1:18:9.13;1:20:12.34",
        "pkb": "1:16:-5.96;1:17:-6.39;1:18:-5.08;1:19:-8.43;1:20:-4.04;1:21:-4.97",
        "smiles": "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "distichamine",
        "abstract_compound": null,
        "aliases": [
            "Name: distichamine",
            "MetaCyc: CPD-19441"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H20NO5",
        "id": "cpd34563",
        "inchikey": "FNYADSSSNOZMIA-KDOFPFPSSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.352,
        "name": "distichamine",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.96",
        "pkb": "1:19:7.94;1:20:-7.33;1:21:-5.04;1:22:-6.41;1:23:-5.50;1:24:-5.91",
        "smiles": "COC1=CC(=O)[C@@]23CC[N@@H+](Cc4c2cc2c(c4OC)OCO2)[C@@H]3C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "capsidiol 3-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: capsidiol 3-acetate",
            "MetaCyc: CPD-20621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.66,
        "deltagerr": 3.46,
        "formula": "C17H26O3",
        "id": "cpd34564",
        "inchikey": "SLKXYDPIYYJVRG-MNGYRCLDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 278.391,
        "name": "capsidiol 3-acetate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:14.52",
        "pkb": "1:18:-7.00;1:19:-3.01",
        "smiles": "C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](OC(C)=O)[C@@H](C)[C@@]2(C)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "triostin A dithiol",
        "abstract_compound": null,
        "aliases": [
            "Name: triostin A dithiol",
            "MetaCyc: CPD-18549"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 490.21,
        "deltagerr": 13.33,
        "formula": "C50H64N12O12S2",
        "id": "cpd34565",
        "inchikey": "QYMSXAXODPEORA-SZZROTLHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1089.249,
        "name": "triostin A dithiol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:53:11.89;1:54:12.48;1:57:14.01;1:58:14.60;1:75:9.66;1:76:10.25",
        "pkb": "1:51:0.58;1:52:-0.03",
        "smiles": "CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-deoxo-20-dihydro-12,13-deepoxyrosamicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-deoxo-20-dihydro-12,13-deepoxyrosamicin",
            "MetaCyc: CPD-18072"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H54NO7",
        "id": "cpd34566",
        "inchikey": "JXDJMMZRVGWZJB-KBQANNOCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.77,
        "name": "20-deoxo-20-dihydro-12,13-deepoxyrosamicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:14.62;1:36:12.83",
        "pkb": "1:32:9.00;1:33:-4.36;1:34:-2.97;1:35:-7.09;1:36:-3.75;1:37:-5.59;1:39:-4.91",
        "smiles": "CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E,9R,11R)-9,11-dihydroxy-2,4-dimethyl-3-oxodotriacont-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E,9R,11R)-9,11-dihydroxy-2,4-dimethyl-3-oxodotriacont-4-enoate; C34-carboxyphthiodiolenone",
            "MetaCyc: CPD-18672"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 494.21,
        "deltagerr": 2.54,
        "formula": "C34H63O5",
        "id": "cpd34567",
        "inchikey": "IVCULXQLDUJYOK-MDGBNMDXSA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 551.869,
        "name": "(4E,9R,11R)-9,11-dihydroxy-2,4-dimethyl-3-oxodotriacont-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:15.91;1:35:15.38;1:36:14.81;1:39:4.23",
        "pkb": "1:35:-2.72;1:36:-2.72;1:37:-4.89",
        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\\C)C(=O)C(C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-L-serine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-serine; NN-acetylserine",
            "MetaCyc: CPD-20329"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -75.82,
        "deltagerr": 0.43,
        "formula": "C5H8NO4",
        "id": "cpd34568",
        "inchikey": "JJIHLJJYMXLCOY-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 146.122,
        "name": "N-acetyl-L-serine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.00;1:7:15.11;1:10:3.61",
        "pkb": "1:7:-2.86;1:8:-2.04",
        "smiles": "CC(=O)N[C@@H](CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-1-pyrroline-5-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-1-pyrroline-5-carboxylate; D-1-pyrroline-5-carboxylate; D-delta1-pyrroline-5-carboxylate",
            "MetaCyc: CPD-15303"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 4.93,
        "deltagerr": 1.2,
        "formula": "C5H6NO2",
        "id": "cpd34569",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 112.108,
        "name": "(R)-1-pyrroline-5-carboxylate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:7:1.82",
        "pkb": "1:6:6.07",
        "smiles": "O=C([O-])[C@H]1CCC=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "des-methyl avenacin A-1",
        "abstract_compound": null,
        "aliases": [
            "Name: des-methyl avenacin A-1",
            "MetaCyc: CPD-16624"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H81NO21",
        "id": "cpd34570",
        "inchikey": "CHCABZDCRBQQCY-TZLKGKMXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1080.228,
        "name": "des-methyl avenacin A-1",
        "notes": [
            "GC"
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        "pka": "1:55:19.39;1:61:15.04;1:62:14.47;1:63:12.79;1:64:13.59;1:65:13.17;1:66:12.36;1:67:11.87",
        "pkb": "1:55:2.11;1:61:-3.65;1:62:-3.65;1:63:-3.69;1:64:-3.68;1:65:-3.68;1:66:-3.95;1:67:-3.95",
        "smiles": "C[C@]12C[C@H](OC(=O)c3ccccc3N)[C@](C)(C=O)C[C@H]1[C@@]13O[C@@H]1C[C@@H]1[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]1(C)[C@]3(C)C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-hydroxy-4,4'-diapolycopen-4-al",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-hydroxy-4,4'-diapolycopen-4-al",
            "MetaCyc: CPD-20454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 157.07,
        "deltagerr": 6.22,
        "formula": "C30H38O2",
        "id": "cpd34571",
        "inchikey": "ZNMVCRYJMZBRCE-RAGRHNDSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 430.629,
        "name": "4'-hydroxy-4,4'-diapolycopen-4-al",
        "notes": [
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        "pka": "1:32:16.76",
        "pkb": "1:31:-4.17;1:32:-2.03",
        "smiles": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-trans-nonenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-trans-nonenoyl-CoA; 2E-nonenoyl-CoA",
            "MetaCyc: CPD-15663"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -295.12,
        "deltagerr": 2.2,
        "formula": "C30H46N7O17P3S",
        "id": "cpd34572",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 901.711,
        "name": "2-trans-nonenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:12.61;1:43:0.92;1:45:5.94;1:46:0.83;1:48:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:40:-3.87",
        "smiles": "CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,2'-dihydroxy-4',5'-methylenedioxyisoflav-3-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,2'-dihydroxy-4',5'-methylenedioxyisoflav-3-ene",
            "MetaCyc: CPD-17616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.0,
        "deltagerr": 3.21,
        "formula": "C16H12O5",
        "id": "cpd34573",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 284.268,
        "name": "7,2'-dihydroxy-4',5'-methylenedioxyisoflav-3-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:8.86;1:18:9.55",
        "pkb": "1:17:-6.20;1:18:-5.76;1:19:-4.51;1:20:-5.05;1:21:-5.69",
        "smiles": "Oc1ccc2c(c1)OCC(c1cc3c(cc1O)OCO3)=C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-glucono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-glucono-1,5-lactone",
            "MetaCyc: CPD-14804"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.6,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
        "id": "cpd34574",
        "inchikey": "PHOQVHQSTUBQQK-KLVWXMOXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.141,
        "name": "L-glucono-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:13.05;1:9:14.35;1:10:11.62",
        "pkb": "1:7:-2.99;1:8:-3.66;1:9:-3.72;1:10:-4.26;1:11:-7.45",
        "smiles": "O=C1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15Z)-phycobiliviolin",
        "abstract_compound": null,
        "aliases": [
            "Name: (15Z)-phycobiliviolin; (15Z)-phycoviolobilin",
            "MetaCyc: CPD-17225"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 238.73,
        "deltagerr": 5.63,
        "formula": "C33H36N4O6",
        "id": "cpd34575",
        "inchikey": "TXDMUDAXGMSXPS-LEMNHUOGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.671,
        "name": "(15Z)-phycobiliviolin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:16.50;1:35:17.43;1:36:11.40;1:37:13.83;1:39:3.89;1:41:4.49",
        "pkb": "1:34:5.91;1:42:-0.35",
        "smiles": "C=CC1=C(C)C(=O)N[C@H]1Cc1[nH]c(/C=C2\\N=C(/C=C3\\NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-indolactam V",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-indolactam V",
            "MetaCyc: CPD-18327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H23N3O2",
        "id": "cpd34576",
        "inchikey": "LUZOFMGZMUZSSK-LRDDRELGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.388,
        "name": "(-)-indolactam V",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:17.37;1:19:13.10;1:21:15.06",
        "pkb": "1:20:-0.59;1:21:-2.76;1:22:-3.40",
        "smiles": "CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-oxo-dAMP",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-oxo-dAMP",
            "MetaCyc: CPD-15018"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -336.94,
        "deltagerr": 2.82,
        "formula": "C10H11N4O8P",
        "id": "cpd34577",
        "inchikey": "WLTVSJPCUYAGCL-KVQBGUIXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.193,
        "name": "8-oxo-dAMP",
        "notes": [
            "GC"
        ],
        "pka": "1:12:9.45;1:13:7.46;1:15:14.01;1:19:1.16;1:20:6.23",
        "pkb": "1:11:2.84;1:15:-3.24;1:22:-4.77",
        "smiles": "O=c1[nH]cnc2c1[nH]c(=O)n2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-digitoxopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-digitoxopyranose; beta-L-digitoxose",
            "MetaCyc: CPD-17822"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd34578",
        "inchikey": "FDWRIIDFYSUTDP-FSIIMWSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "beta-L-digitoxopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:12.31;1:9:13.25",
        "pkb": "1:7:-3.25;1:8:-3.95;1:9:-3.58;1:10:-4.35",
        "smiles": "C[C@@H]1O[C@H](O)C[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-1,4-benzoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-1,4-benzoquinone; terrequinone A",
            "MetaCyc: CPD-16846"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 98.81,
        "deltagerr": 4.35,
        "formula": "C32H29N2O3",
        "id": "cpd34579",
        "inchikey": "XPMTZVKCKSKFGF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 490.601,
        "name": "2-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-1,4-benzoquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:33:16.67;1:34:14.46;1:37:6.13",
        "pkb": "1:37:-5.05",
        "smiles": "C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(CC=C(C)C)C(=O)C(c2c[nH]c3ccccc23)=C([O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,9,13,17,21-pentamethyldocosa-2,4,6,8,12,16,20-heptaenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,9,13,17,21-pentamethyldocosa-2,4,6,8,12,16,20-heptaenal",
            "MetaCyc: CPD-21214"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 135.11,
        "deltagerr": 3.32,
        "formula": "C27H40O",
        "id": "cpd34580",
        "inchikey": "VQHATESDHNVPAE-WMPWPAICSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.612,
        "name": "4,9,13,17,21-pentamethyldocosa-2,4,6,8,12,16,20-heptaenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:28:-4.30",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactosyl-cholate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactosyl-cholate",
            "MetaCyc: CPD-19691"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -334.97,
        "deltagerr": 7.43,
        "formula": "C30H50O10",
        "id": "cpd34581",
        "inchikey": "ACXJWSBMVQOROW-TVJXPAMASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 570.719,
        "name": "beta-D-galactosyl-cholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:15.03;1:32:18.30;1:36:13.19;1:37:14.42;1:38:12.20",
        "pkb": "1:31:-2.98;1:32:-1.47;1:33:-0.73;1:34:-0.16;1:36:-3.65;1:37:-3.68;1:38:-3.96;1:39:-4.40",
        "smiles": "C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sulfinopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfinopropanoate; 3-sulfinopropionate; 3-sulfinopropionic acid",
            "MetaCyc: CPD-16584"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H4O4S",
        "id": "cpd34582",
        "inchikey": "GBHSTQUVJWQJOK-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.122,
        "name": "3-sulfinopropanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:5:3.52;1:7:1.98",
        "pkb": "",
        "smiles": "O=C([O-])CCS(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-monostearin",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-stearoyl-sn-glycerol; monostearin; stearin",
            "MetaCyc: CPD-16717"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 284.77,
        "deltagerr": 1.57,
        "formula": "C21H42O4",
        "id": "cpd34583",
        "inchikey": "VBICKXHEKHSIBG-FQEVSTJZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.56,
        "name": "1-monostearin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.56;1:23:13.62",
        "pkb": "1:22:-2.97;1:23:-3.38;1:24:-7.04",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(1(10)E,4E,6S,7R)-germacradien-6-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(1(10)E,4E,6S,7R)-germacradien-6-ol",
            "MetaCyc: CPD-20086"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd34584",
        "inchikey": "PXMCURAOQSNMOZ-AHNWEQDZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "(+)-(1(10)E,4E,6S,7R)-germacradien-6-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.32",
        "pkb": "1:16:-0.91",
        "smiles": "C/C1=C\\[C@@H](O)[C@@H](C(C)C)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-{1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-methyl-1,2-dihydro-3-pyridinyl}ethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-{1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-methyl-1,2-dihydro-3-pyridinyl}ethanol; neopyrithiamine; pyrithiamin; pyrithiamine",
            "MetaCyc: CPD-15777"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.25,
        "deltagerr": 2.4,
        "formula": "C14H21N4O",
        "id": "cpd34585",
        "inchikey": "UZLPMHGCXVJFGY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.338,
        "name": "2-{1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-methyl-1,2-dihydro-3-pyridinyl}ethanol",
        "notes": [
            "GC"
        ],
        "pka": "1:19:15.93",
        "pkb": "1:16:5.88;1:17:-3.37;1:18:6.96;1:19:-2.39",
        "smiles": "Cc1ncc(C[NH+]2C=CC=C(CCO)C2C)c(N)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-epi-fischerindole I",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-fischerindole I",
            "MetaCyc: CPD-20819"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H23N2",
        "id": "cpd34586",
        "inchikey": "ZRGCCQAUSGXNKA-SPLOXXLWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.418,
        "name": "12-epi-fischerindole I",
        "notes": [
            "GC"
        ],
        "pka": "1:5:16.60;1:23:14.77",
        "pkb": "",
        "smiles": "C#[N+]C1=C2c3c([nH]c4ccccc34)C(C)(C)[C@@H]2CC[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-propylbacteriochlorophyll e",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-propylbacteriochlorophyll e",
            "MetaCyc: CPD-18873"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H61MgN4O5",
        "id": "cpd34587",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 834.372,
        "name": "12-ethyl-8-propylbacteriochlorophyll e",
        "notes": [
            "GC"
        ],
        "pka": "1:24:16.17;1:57:14.85",
        "pkb": "1:56:-7.30;1:57:-2.86;1:58:-7.87;1:59:-6.77",
        "smiles": "CCCc1c(C=O)c2[nH]3c1=Cc1c(CC)c4c5n1[Mg]~31n3c(c(C(C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzyl isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzyl isothiocyanate",
            "MetaCyc: CPD-20056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H7NOS",
        "id": "cpd34588",
        "inchikey": "ATKWJXUJUNLTFU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.209,
        "name": "4-hydroxybenzyl isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:9.48",
        "pkb": "1:9:-0.14;1:10:-5.96",
        "smiles": "Oc1ccc(CN=C=S)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxypyridoxine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxypyridoxine; 2'-hydroxypyridoxol",
            "MetaCyc: CPD-15380"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.43,
        "deltagerr": 0.83,
        "formula": "C8H11NO4",
        "id": "cpd34589",
        "inchikey": "FLVIETJQVDUKMQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.179,
        "name": "2'-hydroxypyridoxine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:14.62;1:11:15.19;1:12:14.03;1:13:9.29",
        "pkb": "1:9:4.36;1:10:-3.02;1:11:-3.09;1:12:-3.29;1:13:-4.44",
        "smiles": "OCc1cnc(CO)c(O)c1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dimethyl thiosulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: dimethyl thiosulfinate",
            "MetaCyc: CPD-17445"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H6OS2",
        "id": "cpd34590",
        "inchikey": "RRGUMJYEQDVBFP-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.189,
        "name": "dimethyl thiosulfinate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:3:-5.58",
        "smiles": "CSS(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "furostanol-26-alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: furostanol-26-alcohol",
            "MetaCyc: CPD-18646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.27,
        "deltagerr": 7.57,
        "formula": "C27H44O4",
        "id": "cpd34591",
        "inchikey": "HHNBHWPLXYYKCZ-VVDGRPBXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.642,
        "name": "furostanol-26-alcohol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:17.42;1:29:18.20;1:30:11.84",
        "pkb": "1:28:-1.90;1:29:-1.23;1:30:-4.18;1:31:-4.36",
        "smiles": "CC(CO)CCC1(O)O[C@H]2CC3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-(13S)-kolavelool",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-(13S)-kolavelool",
            "MetaCyc: CPD-20434"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.88,
        "deltagerr": 3.43,
        "formula": "C20H34O",
        "id": "cpd34592",
        "inchikey": "YBDUXZKWDIUNSG-OMQSBVIBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "(+)-(13S)-kolavelool",
        "notes": [
            "GC"
        ],
        "pka": "1:21:18.20",
        "pkb": "1:21:-1.40",
        "smiles": "C=C[C@@](C)(O)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,6-pyruvyl-alpha-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-2-O-acetyl-alpha-D-galactosyl-(1->3)-alpha-L-fucosyl-(1->4)-2,3-di-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucosyl-diphosphoundecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,6-pyruvyl-alpha-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-2-O-acetyl-alpha-D-galactosyl-(1->3)-alpha-L-fucosyl-(1->4)-2,3-di-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucosyl-diphosphoundecaprenol; M-antigen (variant) monomer undecaprenyl diphosphate",
            "MetaCyc: CPD-21531"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -1263.27,
        "deltagerr": 11.53,
        "formula": "C100H154O41P2",
        "id": "cpd34593",
        "inchikey": "VRBLAEPDLAUEPF-JTQKSKHNSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2074.239,
        "name": "4,6-pyruvyl-alpha-D-galactosyl-(1->4)-beta-D-glucoronosyl-(1->3)-2-O-acetyl-alpha-D-galactosyl-(1->3)-alpha-L-fucosyl-(1->4)-2,3-di-O-acetyl-alpha-L-fucosyl-(1->3)-beta-D-glucosyl-diphosphoundecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:89:11.89;1:112:19.52;1:113:12.84;1:114:12.36;1:116:3.51;1:118:3.02;1:120:2.54;1:122:1.67",
        "pkb": "1:112:-3.95;1:113:-3.95;1:114:-3.97",
        "smiles": "C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]5O[C@@H](C(=O)[O-])[C@H](O[C@H]6O[C@@H]7CO[C@@](C)(C(=O)[O-])O[C@@H]7[C@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)[C@@H]4OC(C)=O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-O-deacetylbryostatin 1",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-deacetylbryostatin 1; bryostatin 2",
            "MetaCyc: CPD-21476"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -395.22,
        "deltagerr": 6.24,
        "formula": "C45H66O16",
        "id": "cpd34594",
        "inchikey": "LIPGUSBNMQRYNL-IZBIBDMISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 863.007,
        "name": "7-O-deacetylbryostatin 1",
        "notes": [
            "GC"
        ],
        "pka": "1:46:14.14;1:47:15.18;1:48:14.65;1:53:11.58;1:54:10.59",
        "pkb": "1:46:-3.03;1:47:-2.84;1:48:-3.03;1:53:-4.32;1:54:-4.71;1:57:-3.83;1:60:-4.32;1:61:-4.80",
        "smiles": "CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C100 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C100 dolichol phosphate; dolichol-20 phosphate",
            "MetaCyc: CPD-17829"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1850.45,
        "deltagerr": 11.32,
        "formula": "C100H163O4P",
        "id": "cpd34595",
        "inchikey": "ANYZAZFGBISMDO-MUXRWCLXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1460.359,
        "name": "C100 dolichol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:101:1.80;1:102:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4R,6R)-2,4,6-trimethyltetracosanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4R,6R)-2,4,6-trimethyltetracosanoate; (2R,4R,6R)-2,4,6-trimethyltetracosanoic acid; C27 mycocerosate; C27 mycocerosic acid",
            "MetaCyc: CPD-19331"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 474.49,
        "deltagerr": 2.14,
        "formula": "C27H53O2",
        "id": "cpd34596",
        "inchikey": "CHPNWWIYWJBRKU-TWJOJJKGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 409.714,
        "name": "(2R,4R,6R)-2,4,6-trimethyltetracosanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:5.04",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide (E. coli R2 core type)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide (E. coli R2 core type)",
            "MetaCyc: CPD-21363"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -2327.91,
        "deltagerr": 14.58,
        "formula": "C69H111NO64P2",
        "id": "cpd34597",
        "inchikey": "MRPKCMAXZRDLIB-KUKTZNFISA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2040.552,
        "name": "core oligosaccharide (E. coli R2 core type)",
        "notes": [
            "GC"
        ],
        "pka": "1:70:12.07;1:103:2.40;1:105:3.03;1:107:11.07;1:109:0.91;1:110:5.95;1:111:0.31;1:113:5.35",
        "pkb": "1:107:-5.18",
        "smiles": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O[C@]6(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O6)C[C@](O)(C(=O)[O-])O[C@@H]5[C@H](O)CO)O[C@H]([C@@H](O)CO)[C@H]4OP(=O)([O-])[O-])O[C@H]([C@H](O)CO[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3OP(=O)([O-])[O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-methylmenaquinone-6",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-methylmenaquinone-6; MMK-6",
            "MetaCyc: CPD-19843"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 683.16,
        "deltagerr": 4.39,
        "formula": "C42H58O2",
        "id": "cpd34598",
        "inchikey": "HAMLBJAJFRKXHQ-RCIYGOBDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.919,
        "name": "8-methylmenaquinone-6",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:43:-7.23;1:44:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2c(C)cccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-homolysine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-homolysine",
            "MetaCyc: CPD-20028"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -82.42,
        "deltagerr": 0.62,
        "formula": "C7H17N2O2",
        "id": "cpd34599",
        "inchikey": "NMDDZEVVQDPECF-LURJTMIESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.223,
        "name": "L-homolysine",
        "notes": [
            "GC"
        ],
        "pka": "1:11:2.80",
        "pkb": "1:8:10.29;1:9:9.44",
        "smiles": "[NH3+]CCCCC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-altropyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-altropyranose; beta-D-altrose",
            "MetaCyc: CPD-15761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd34600",
        "inchikey": "WQZGKKKJIJFFOK-DGPNFKTASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-D-altropyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E,7E)-dolathalia-3,7,11-triene",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E,7E)-dolathalia-3,7,11-triene",
            "MetaCyc: CPD-20110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd34601",
        "inchikey": "KDEVGDLVYKBTQM-WPNGSOMFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "(3E,7E)-dolathalia-3,7,11-triene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C\\CC2(C)CCC(C)(C)C=C2CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pretenellin A",
        "abstract_compound": null,
        "aliases": [
            "Name: pretenellin A",
            "MetaCyc: CPD-17124"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 183.03,
        "deltagerr": 1.82,
        "formula": "C21H24NO4",
        "id": "cpd34602",
        "inchikey": "SYRNKUQPFVFKTE-QDPFKYGGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.425,
        "name": "pretenellin A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:15.65;1:22:13.13;1:23:9.50;1:25:3.93",
        "pkb": "1:23:-5.96;1:25:-6.85;1:26:-1.53",
        "smiles": "CCC(C)/C=C(C)/C=C/C(=O)C1=C([O-])C(Cc2ccc(O)cc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methylcaproate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methylcaproate; 5-methylcaproic acid; 5-methylhexanoate; 5-methylhexanoic acid; isoenanthic acid",
            "MetaCyc: CPD-20282"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 50.25,
        "deltagerr": 0.47,
        "formula": "C7H13O2",
        "id": "cpd34603",
        "inchikey": "MHPUGCYGQWGLJL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.178,
        "name": "5-methylcaproate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:5.15",
        "pkb": "",
        "smiles": "CC(C)CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxyoctyl]oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxyoctyl]oxolan-2-one; SCB2",
            "MetaCyc: CPD-19945"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -128.37,
        "deltagerr": 1.16,
        "formula": "C13H24O4",
        "id": "cpd34604",
        "inchikey": "MIVWVMMAZAALNA-IJLUTSLNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.33,
        "name": "(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxyoctyl]oxolan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.45;1:15:14.60",
        "pkb": "1:14:-2.64;1:15:-2.94;1:16:-7.11",
        "smiles": "CCCCCCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(20R)-ginsenoside Rg3",
        "abstract_compound": null,
        "aliases": [
            "Name: (20R)-ginsenoside Rg3; 20(R)-propanaxidiol",
            "MetaCyc: CPD-15455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -391.72,
        "deltagerr": 10.27,
        "formula": "C42H72O13",
        "id": "cpd34605",
        "inchikey": "RWXIFXNRCLMQCD-CZIWJLDFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 785.023,
        "name": "(20R)-ginsenoside Rg3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:43:15.36;1:44:14.63;1:46:13.25;1:47:13.89;1:48:14.30;1:49:12.70;1:50:12.09;1:51:14.95",
        "pkb": "1:43:-2.98;1:44:-2.98;1:46:-3.65;1:47:-3.65;1:48:-3.68;1:49:-3.69;1:50:-3.95;1:51:-2.90",
        "smiles": "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxyadrenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxyadrenoyl-CoA; (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenoyl-CoA; (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA",
            "MetaCyc: CPD-17367"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -61.37,
        "deltagerr": 3.21,
        "formula": "C43H66N7O18P3S",
        "id": "cpd34606",
        "inchikey": "JHXLRLHTJYMVBK-DHDHVEHBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1094.012,
        "name": "(3R)-hydroxyadrenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:12.61;1:57:0.92;1:59:5.94;1:60:0.83;1:62:3.27",
        "pkb": "1:47:4.89;1:48:-7.46;1:49:-1.06;1:54:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "preDMB A",
        "abstract_compound": null,
        "aliases": [
            "Name: preDMB A; predesmethylbassianin A",
            "MetaCyc: CPD-17131"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 203.67,
        "deltagerr": 1.99,
        "formula": "C22H24NO4",
        "id": "cpd34607",
        "inchikey": "UOXKFERSVHOGNJ-WUJFNTSISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.436,
        "name": "preDMB A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:15.61;1:23:13.06;1:24:9.50;1:26:3.83",
        "pkb": "1:24:-5.96;1:26:-6.90;1:27:-1.53",
        "smiles": "CCC(C)/C=C/C=C/C=C/C(=O)C1=C([O-])C(Cc2ccc(O)cc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3,5-triazine-2,4,6(1H,3H,5H)-trione",
        "abstract_compound": null,
        "aliases": [
            "Name: isocyanurate",
            "MetaCyc: CPD-19468"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -61.4,
        "deltagerr": 1.65,
        "formula": "C3H2N3O3",
        "id": "cpd34608",
        "inchikey": "ZFSLODLOARCGLH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 129.075,
        "name": "1,3,5-triazine-2,4,6(1H,3H,5H)-trione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:12.27;1:5:8.77;1:6:5.55",
        "pkb": "",
        "smiles": "O=c1[n-]c(=O)[nH]c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxyhexadecanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxyhexadecanal",
            "MetaCyc: CPD-14766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 263.28,
        "deltagerr": 1.23,
        "formula": "C16H32O2",
        "id": "cpd34609",
        "inchikey": "BKBDVQVDRVGXKT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.428,
        "name": "2-hydroxyhexadecanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:13.63",
        "pkb": "1:17:-7.58;1:18:-3.40",
        "smiles": "CCCCCCCCCCCCCCC(O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate",
            "MetaCyc: CPD-17510"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -33.6,
        "deltagerr": 1.5,
        "formula": "C9H9O4",
        "id": "cpd34610",
        "inchikey": "HDHFXEPVMQZSFA-ZETCQYMHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.168,
        "name": "3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.65;1:10:17.26;1:12:3.22",
        "pkb": "1:10:-1.81;1:11:-9.76",
        "smiles": "O=C([O-])C(=O)CC1=CC[C@@H](O)C=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methyl-anthranilate pentapeptide lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methyl-anthranilate pentapeptide lactone",
            "MetaCyc: CPD-18437"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 271.88,
        "deltagerr": 5.13,
        "formula": "C31H46N6O8",
        "id": "cpd34611",
        "inchikey": "IDANITFECICAJB-MPKZYAHHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.74,
        "name": "3-hydroxy-4-methyl-anthranilate pentapeptide lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:18.66;1:33:11.26;1:34:16.07;1:39:10.06",
        "pkb": "1:32:3.14;1:38:-3.96;1:39:-6.05;1:40:-2.43;1:43:-3.38",
        "smiles": "Cc1ccc(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N5-2,4-diaminobutanoate-N1-citryl-N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N5-2,4-diaminobutanoate-N1-citryl-N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21020"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -284.49,
        "deltagerr": 2.37,
        "formula": "C23H39N4O9",
        "id": "cpd34612",
        "inchikey": "WDCFYLSTAYRITO-CSKARUKUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 515.582,
        "name": "N5-2,4-diaminobutanoate-N1-citryl-N3-dec-2-enoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.82;1:26:15.29;1:32:1.75;1:34:3.67;1:35:13.42;1:36:8.63",
        "pkb": "1:24:9.27;1:28:-2.19;1:35:-4.15;1:36:-5.51",
        "smiles": "CCCCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCC([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-hydroxy-roquefortine C",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-hydroxy-roquefortine C; roquefortine C N1-hydroxyamine",
            "MetaCyc: CPD-17392"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.47,
        "deltagerr": 4.78,
        "formula": "C22H23N5O3",
        "id": "cpd34613",
        "inchikey": "NNCYWYKIMLRIRQ-OQLLNIDSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.455,
        "name": "N1-hydroxy-roquefortine C",
        "notes": [
            "GC"
        ],
        "pka": "1:23:14.89;1:25:11.70;1:30:14.24",
        "pkb": "1:24:6.04;1:27:-8.66;1:29:-1.59;1:30:-3.06",
        "smiles": "C=CC(C)(C)C12CC3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3C1N(O)c1ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(3,7-dimethylocta-1,6-dien-3-yl)-5,7-dihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(3,7-dimethylocta-1,6-dien-3-yl)-5,7-dihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione; 6-linalyl-2-O,3-dimethylflaviolin",
            "MetaCyc: CPD-16659"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 140.99,
        "deltagerr": 3.34,
        "formula": "C22H26O5",
        "id": "cpd34614",
        "inchikey": "VOXTWWMONIHUIK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 370.444,
        "name": "6-(3,7-dimethylocta-1,6-dien-3-yl)-5,7-dihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:7.05;1:26:8.67",
        "pkb": "1:23:-6.73;1:24:-8.14;1:26:-5.42;1:27:-4.95",
        "smiles": "C=CC(C)(CCC=C(C)C)c1c(O)cc2c(c1O)C(=O)C(C)=C(OC)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(2-methoxy-2-oxoethyl)2-thiouridin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(2-methoxy-2-oxoethyl)2-thiouridin; 5-methoxycarbonylmethyl-2-thiouridine; mcm5s2U",
            "MetaCyc: CPD-19978"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H16N2O7S",
        "id": "cpd34615",
        "inchikey": "HLZXTFWTDIBXDF-PNHWDRBUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.328,
        "name": "5-(2-methoxy-2-oxoethyl)2-thiouridin",
        "notes": [
            "GC"
        ],
        "pka": "1:13:7.94;1:15:14.80;1:17:13.97;1:18:12.63",
        "pkb": "1:15:-2.98;1:16:-7.24;1:17:-3.66;1:18:-3.79;1:19:-2.90;1:21:-4.47",
        "smiles": "COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(3-hydroxyhexadecanoyl)glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(3-hydroxyhexadecanoyl)glycine; N-(3-hydroxypalmitoyl)glycine; commendamide",
            "MetaCyc: CPD-21035"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.69,
        "deltagerr": 1.41,
        "formula": "C18H34NO4",
        "id": "cpd34616",
        "inchikey": "MZUHHHSFDVDBCZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.471,
        "name": "N-(3-hydroxyhexadecanoyl)glycine",
        "notes": [
            "GC"
        ],
        "pka": "1:19:16.05;1:20:14.97;1:22:3.87",
        "pkb": "1:20:-2.78;1:21:-2.37",
        "smiles": "CCCCCCCCCCCCCC(O)CC(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mycosporine glycine",
        "abstract_compound": null,
        "aliases": [
            "Name: mycosporine glycine",
            "MetaCyc: CPD-18777"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -70.2,
        "deltagerr": 1.7,
        "formula": "C10H14NO6",
        "id": "cpd34617",
        "inchikey": "XZQILKYKJYHEHD-JTQLQIEISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.224,
        "name": "mycosporine glycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.28;1:15:3.90;1:16:13.61",
        "pkb": "1:11:-9.93;1:12:-3.08;1:13:-7.62;1:16:-3.37;1:17:-4.93",
        "smiles": "COC1=C(NCC(=O)[O-])C[C@@](O)(CO)CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "biurate",
        "abstract_compound": null,
        "aliases": [
            "Name: biurate; hydrogen urate ion",
            "MetaCyc: CPD-15041"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -37.07,
        "deltagerr": 1.14,
        "formula": "C5H3N4O3",
        "id": "cpd34618",
        "inchikey": "LEHOTFFKMJEONL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.104,
        "name": "biurate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:14.44;1:7:10.31;1:9:8.72;1:12:3.46",
        "pkb": "1:8:0.81",
        "smiles": "O=c1[nH]c2[nH+]c([O-])[n-]c(=O)c2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apigeninidin 5-O-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: apigeninidin 5-O-glucoside",
            "MetaCyc: CPD-15272"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H21O9",
        "id": "cpd34619",
        "inchikey": "SRKBASTXQAAMHZ-YMQHIKHWSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.384,
        "name": "apigeninidin 5-O-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:23:8.54;1:24:6.84;1:25:13.20;1:26:14.42;1:27:12.20",
        "pkb": "1:22:-2.98;1:23:-5.57;1:24:-5.91;1:25:-3.65;1:26:-3.68;1:27:-3.95;1:30:-4.40",
        "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)ccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethyl formate",
            "MetaCyc: CPD-18958"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -55.63,
        "deltagerr": 0.46,
        "formula": "C3H6O2",
        "id": "cpd34620",
        "inchikey": "WBJINCZRORDGAQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.079,
        "name": "ethyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:4:-6.82",
        "smiles": "CCOC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-trans-undecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-trans-undecenoyl-CoA; 4E-undecenoyl-CoA",
            "MetaCyc: CPD-15677"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -252.8,
        "deltagerr": 2.29,
        "formula": "C32H50N7O17P3S",
        "id": "cpd34621",
        "inchikey": "AFMMIIQKXQNEDN-DUPKWVSKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 929.765,
        "name": "4-trans-undecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:42:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:42:-3.87",
        "smiles": "CCCCCC/C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(glutathion-S-yl)-hexan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(glutathion-S-yl)-hexan-1-ol",
            "MetaCyc: CPD-21241"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -245.03,
        "deltagerr": 1.74,
        "formula": "C16H28N3O7S",
        "id": "cpd34622",
        "inchikey": "HNVRPZRIBUVDIB-RAMGSTBQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 406.473,
        "name": "3-(glutathion-S-yl)-hexan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:14.73;1:19:12.54;1:20:15.97;1:23:3.73;1:26:1.81",
        "pkb": "1:17:9.31;1:20:-2.39;1:21:-1.83",
        "smiles": "CCCC(CCO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-L-Glu-Gly-Gly",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-L-Glu-Gly-Gly; gamma-L-glutamyl-glycylglycine",
            "MetaCyc: CPD-19395"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -94.04,
        "deltagerr": 1.05,
        "formula": "C9H14N3O6",
        "id": "cpd34623",
        "inchikey": "RWAZIEYJAWTKLB-YFKPBYRVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.226,
        "name": "gamma-L-Glu-Gly-Gly",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:12.79;1:12:16.15;1:15:3.66;1:17:1.87",
        "pkb": "1:10:9.31;1:13:-1.94",
        "smiles": "[NH3+][C@@H](CCC(=O)NCC(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dinitrophenol hydride sigma-complex",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dinitrophenol hydride sigma-complex; 2,4-dinitrophenol hydride-Meisenheimer complex; O-[5-(oxidonitroso)-4-oxocyclohex-2-en-1-ylidenenitroso]oxidanidolate",
            "MetaCyc: CPD-17565"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N2O5",
        "id": "cpd34624",
        "inchikey": "ICDTVZQVAXIGEI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.108,
        "name": "2,4-dinitrophenol hydride sigma-complex",
        "notes": [
            "GC"
        ],
        "pka": "1:3:4.76",
        "pkb": "1:7:-3.78;1:13:-9.69",
        "smiles": "C1=CC(=O)/C(=[N+](\\O)/O)/C/C/1=N(\\O)/O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1beta,3beta,14alpha)-1,3-dihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (1beta,3beta,14alpha)-1,3-dihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one",
            "MetaCyc: CPD-16672"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.1,
        "deltagerr": 4.09,
        "formula": "C20H30O3",
        "id": "cpd34625",
        "inchikey": "YQESGDRIAQDEQE-BKNTVVPKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.455,
        "name": "(1beta,3beta,14alpha)-1,3-dihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one",
        "notes": [
            "GC"
        ],
        "pka": "1:11:18.42;1:22:15.01;1:23:14.31",
        "pkb": "1:21:-4.69;1:22:-2.96;1:23:-2.98",
        "smiles": "C=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]23C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,5,6-trihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,5,6-trihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylate; 4,6,7-trihydroxy-1H-cyclohepta[c]furan-1,3,5-trione; puberulonate; puberulonic acid",
            "MetaCyc: CPD-18155"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -239.14,
        "deltagerr": 4.0,
        "formula": "C9H3O7",
        "id": "cpd34626",
        "inchikey": "JAJRKOVXTSKCLS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.126,
        "name": "4,5,6-trihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:13.83;1:11:8.36;1:12:6.30",
        "pkb": "1:10:-6.36;1:11:-4.41;1:12:-4.90;1:13:-0.59;1:14:-6.89;1:15:-9.27",
        "smiles": "O=C1OC(=O)c2c1cc(O)c(O)c(=O)c2[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GR24",
        "abstract_compound": null,
        "aliases": [
            "Name: GR24",
            "MetaCyc: CPD-20509"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -60.41,
        "deltagerr": 3.47,
        "formula": "C17H14O5",
        "id": "cpd34627",
        "inchikey": "XHSDUVBUZOUAOQ-VEEPAONSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.295,
        "name": "GR24",
        "notes": [
            "GC"
        ],
        "pka": "1:14:13.04",
        "pkb": "1:18:-6.84;1:19:-7.51;1:20:-4.94",
        "smiles": "CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxy-5-methyl-1-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxy-5-methyl-1-naphthoate; 3-methoxy-5-methyl-1-naphthoic acid",
            "MetaCyc: CPD-16516"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 31.25,
        "deltagerr": 1.8,
        "formula": "C13H11O3",
        "id": "cpd34628",
        "inchikey": "LBYWDHUJYQYMJV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.228,
        "name": "3-methoxy-5-methyl-1-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:3.39",
        "pkb": "1:16:-4.84",
        "smiles": "COc1cc(C(=O)[O-])c2cccc(C)c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dideoxy-L-xylo-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dideoxy-L-xylo-hexose; aldehydo-3,6-deoxy-L-galactose; aldehydo-L-colitose",
            "MetaCyc: CPD-15614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -141.69,
        "deltagerr": 0.63,
        "formula": "C6H12O4",
        "id": "cpd34629",
        "inchikey": "GNTQICZXQYZQNE-ZLUOBGJFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "3,6-dideoxy-L-xylo-hexose",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.55;1:9:13.40;1:10:14.17",
        "pkb": "1:7:-7.58;1:8:-3.01;1:9:-3.44;1:10:-3.18",
        "smiles": "C[C@H](O)[C@@H](O)C[C@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxy-pre-bikaverin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-pre-bikaverin",
            "MetaCyc: CPD-18210"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -192.5,
        "deltagerr": 3.84,
        "formula": "C18H12O7",
        "id": "cpd34630",
        "inchikey": "MCCXJTKYHJTAKG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.289,
        "name": "7-hydroxy-pre-bikaverin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.30;1:20:10.37;1:21:8.87;1:22:13.55;1:24:7.93",
        "pkb": "1:19:-6.99;1:20:-6.17;1:21:-6.42;1:22:-6.35;1:23:-7.99;1:24:-5.85;1:25:-3.77",
        "smiles": "Cc1cc(O)cc2oc3cc4c(O)c(O)cc(O)c4c(O)c3c(=O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-deoxy-D-fructose",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-deoxy-D-fructose; D-rhamnulose",
            "MetaCyc: CPD-15219"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -63.81,
        "deltagerr": 0.27,
        "formula": "C6H12O5",
        "id": "cpd34631",
        "inchikey": "QZNPNKJXABGCRC-UYFOZJQFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.158,
        "name": "6-deoxy-D-fructose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.18;1:8:15.48;1:10:13.58;1:11:12.21",
        "pkb": "1:7:-3.33;1:8:-3.05;1:9:-8.53;1:10:-3.65;1:11:-3.98",
        "smiles": "C[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxykynurenate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxykynurenate; 3-hydroxykynurenic acid",
            "MetaCyc: CPD-18536"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -63.32,
        "deltagerr": 1.47,
        "formula": "C10H6NO4",
        "id": "cpd34632",
        "inchikey": "KOPSWXCGBMDQDZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.162,
        "name": "3-hydroxykynurenate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:8.96;1:13:5.01;1:15:0.40",
        "pkb": "1:11:16.13;1:12:-5.10;1:13:-6.14",
        "smiles": "O=C([O-])c1nc2ccccc2c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ardeemin FQ",
        "abstract_compound": null,
        "aliases": [
            "Name: ardeemin FQ",
            "MetaCyc: CPD-16984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.96,
        "deltagerr": 3.42,
        "formula": "C21H18N4O2",
        "id": "cpd34633",
        "inchikey": "FHOFNRAVYAGXCQ-XIKOKIGWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 358.399,
        "name": "ardeemin FQ",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:16.15;1:24:11.34",
        "pkb": "1:23:5.15;1:26:-5.42",
        "smiles": "C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)c2nc3ccccc3c(=O)n21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C105 dolichol diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C105 dolichol diphosphate; dolichol-21 diphosphate",
            "MetaCyc: CPD-17846"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1746.23,
        "deltagerr": 11.95,
        "formula": "C105H172O7P2",
        "id": "cpd34634",
        "inchikey": "XRKQYVDIQOIKRS-INRZVYOCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1607.449,
        "name": "C105 dolichol diphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:106:1.78;1:107:7.42;1:109:3.22",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])OP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-afzelechin",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-afzelechin; (2S,3R)-afzelechin",
            "MetaCyc: CPD-19096"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -30.88,
        "deltagerr": 2.66,
        "formula": "C15H14O5",
        "id": "cpd34635",
        "inchikey": "RSYUFYQTACJFML-HIFRSBDPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 274.273,
        "name": "(-)-afzelechin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:9.15;1:17:10.81;1:18:9.73;1:19:14.06",
        "pkb": "1:16:-5.96;1:17:-5.38;1:18:-5.43;1:19:-3.28;1:20:-4.92",
        "smiles": "Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(Ala-Leu)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(Ala-Leu); cyclo(L-alanyl-L-leucyl); cyclo(L-leucyl-L-alanyl); cyclo(Leu-Ala)",
            "MetaCyc: CPD-20367"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.01,
        "deltagerr": 1.51,
        "formula": "C9H16N2O2",
        "id": "cpd34636",
        "inchikey": "DBJPZCJQDRPOME-BQBZGAKWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.238,
        "name": "cyclo(Ala-Leu)",
        "notes": [
            "GC"
        ],
        "pka": "1:10:12.32;1:11:11.24",
        "pkb": "1:12:-5.78;1:13:-3.73",
        "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassicicene A",
        "abstract_compound": null,
        "aliases": [
            "Name: brassicicene A",
            "MetaCyc: CPD-16831"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -67.56,
        "deltagerr": 3.9,
        "formula": "C21H32O4",
        "id": "cpd34637",
        "inchikey": "UFGRMUDXNJXKQF-JYIKFADWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.481,
        "name": "brassicicene A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:19.82;1:24:13.44",
        "pkb": "1:22:-0.69;1:23:-5.53;1:24:-3.48;1:25:-4.11",
        "smiles": "COCC1(O)CC[C@@H]2/C1=C\\[C@@]1(C)CC(=O)C(C(C)C)=C1CC(O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-oxo-beta-bilirubin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-oxo-beta-bilirubin; 3,7-bis(2-carboxyethyl)-2,8,13,18-tetramethyl-12,17-divinylbiladiene-ac-1,10,19(21H,24H)-trione; beta-staphylobilin",
            "MetaCyc: CPD-15535"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -36.28,
        "deltagerr": 7.21,
        "formula": "C33H32N4O7",
        "id": "cpd34638",
        "inchikey": "ULCYRFMKALIVKM-OHQCDDMMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 596.638,
        "name": "10-oxo-beta-bilirubin",
        "notes": [
            "GC"
        ],
        "pka": "1:34:15.03;1:35:14.16;1:36:10.89;1:37:11.57;1:39:3.67;1:41:4.30",
        "pkb": "1:43:-2.68;1:44:-3.28",
        "smiles": "C=CC1=C(C)/C(=C\\c2[nH]c(C(=O)c3[nH]c(/C=C4/NC(=O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy-20:2delta11,14",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy-20:2delta11,14; (3R,11Z,14Z)-3-hydroxyicosa-11,14-dienoyl-CoA; (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA",
            "MetaCyc: CPD-17347"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -101.71,
        "deltagerr": 2.82,
        "formula": "C41H66N7O18P3S",
        "id": "cpd34639",
        "inchikey": "MNTSLNSVZACNCX-JPDDAYGWSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1069.99,
        "name": "(3R)-hydroxy-20:2delta11,14",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:12.61;1:55:0.92;1:57:5.94;1:58:0.83;1:60:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:52:-3.87",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16958"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -399.33,
        "deltagerr": 3.17,
        "formula": "C23H31N6O12P",
        "id": "cpd34640",
        "inchikey": "OFCCAICXJLPDDB-YIRCSUOXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 614.505,
        "name": "7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol",
        "notes": [
            "GC"
        ],
        "pka": "1:29:7.64;1:31:14.52;1:32:13.83;1:33:12.98;1:34:12.19;1:36:1.22;1:38:3.43",
        "pkb": "1:25:6.23;1:31:-3.52;1:32:-3.61;1:33:-3.68;1:34:-3.95",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "presaframycin",
        "abstract_compound": null,
        "aliases": [
            "Name: presaframycin",
            "MetaCyc: CPD-18030"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H36N4O8R",
        "id": "cpd34641",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "presaframycin",
        "notes": [
            "GC"
        ],
        "pka": "1:29:14.73;1:34:11.71;1:35:9.20;1:36:9.88;1:38:12.98",
        "pkb": "1:31:7.50;1:32:0.61;1:33:1.98;1:34:-5.64;1:35:-5.68;1:36:-5.61;1:38:-3.69",
        "smiles": "*C(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@@H]3[NH2+][C@@H](Cc4c(O)c(C)c(OC)c(O)c43)[C@H](O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-methylmyristoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-methylmyristoyl-CoA",
            "MetaCyc: CPD-19076"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -166.65,
        "deltagerr": 2.4,
        "formula": "C36H60N7O17P3S",
        "id": "cpd34642",
        "inchikey": "KJEFZXSIQKASDI-MOTPQXBDSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 987.888,
        "name": "(2R)-2-methylmyristoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:40:4.89;1:41:-7.46;1:42:-1.06;1:45:-3.87",
        "smiles": "CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-prolyl-L-isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-prolyl-L-isoleucine; Pro-Ile",
            "MetaCyc: CPD-20356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 89.96,
        "deltagerr": 2.15,
        "formula": "C11H20N2O3",
        "id": "cpd34643",
        "inchikey": "OCYROESYHWUPBP-CIUDSAMLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.291,
        "name": "L-prolyl-L-isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.76;1:15:3.91",
        "pkb": "1:12:9.81;1:14:-3.46",
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-GDP-[(2S,3S,6R)-5-imino-6-methyloxan-3-ol]",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-GDP-[(2S,3S,6R)-5-imino-6-methyloxan-3-ol]",
            "MetaCyc: CPD-16408"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -550.85,
        "deltagerr": 4.26,
        "formula": "C16H23N6O13P2",
        "id": "cpd34644",
        "inchikey": "CWINBXDYHKMJMR-FFJBUIDMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 569.338,
        "name": "2-GDP-[(2S,3S,6R)-5-imino-6-methyloxan-3-ol]",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.16;1:23:13.27;1:24:14.06;1:25:12.40;1:28:3.10;1:30:1.66",
        "pkb": "1:17:7.54;1:20:-0.36;1:23:-3.56;1:24:-3.67;1:25:-3.85",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)CC1=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-hydroxycholest-5-en-26-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-hydroxycholest-5-en-26-oate",
            "MetaCyc: CPD-16464"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -26.0,
        "deltagerr": 7.22,
        "formula": "C27H41O3",
        "id": "cpd34645",
        "inchikey": "MFOHAUARPKDVAD-NENDXMECSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.619,
        "name": "3beta-hydroxycholest-5-en-26-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:28:18.20;1:29:4.79",
        "pkb": "1:28:-1.40",
        "smiles": "C/C(CCC[C@H](C)C(=O)[O-])=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(morpholin-4-yl)ethan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(morpholin-4-yl)ethan-1-ol; 2-(morpholin-4-yl)ethanol; 2-morpholinoethanol; 4-morpholineethanol; beta-morpholinoethanol",
            "MetaCyc: CPD-14605"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 78.19,
        "deltagerr": 3.04,
        "formula": "C6H14NO2",
        "id": "cpd34646",
        "inchikey": "KKFDCBRMNNSAAW-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 131.174,
        "name": "2-(morpholin-4-yl)ethan-1-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.59",
        "pkb": "1:7:7.19;1:8:-2.54;1:9:-8.37",
        "smiles": "OCC[NH+]1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-glutamine phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: L-glutamine phosphate; N5-phospho-L-glutamine; Nepsilon-phospho-L-glutamine",
            "MetaCyc: CPD-20465"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -318.23,
        "deltagerr": 0.85,
        "formula": "C5H9N2O6P",
        "id": "cpd34647",
        "inchikey": "SXNYIVOHZKYIJV-VKHMYHEASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.11,
        "name": "L-glutamine phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.66;1:10:1.63;1:11:2.34;1:13:4.83",
        "pkb": "1:6:9.42;1:8:-9.74;1:11:-8.38",
        "smiles": "[NH3+][C@@H](CCC(=O)NP(=O)([O-])[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "liposidomycin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: liposidomycin B1",
            "MetaCyc: CPD-15249"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -674.47,
        "deltagerr": 4.17,
        "formula": "C43H67N5O21S",
        "id": "cpd34648",
        "inchikey": "IGCOWPDETATZSJ-RGZGOOHISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1022.083,
        "name": "liposidomycin B1",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:7.83;1:31:19.91;1:46:13.94;1:51:3.72;1:60:2.67;1:61:-1.92",
        "pkb": "1:44:8.85;1:47:6.55",
        "smiles": "CC(C)CCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC(C3N=CC(=O)NC3=O)[C@H](OS(=O)(=O)[O-])[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-])OC(=O)CC(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arabidopate",
        "abstract_compound": null,
        "aliases": [
            "Name: arabidopate; arabidopic acid",
            "MetaCyc: CPD-18130"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -185.57,
        "deltagerr": 1.73,
        "formula": "C9H4O6",
        "id": "cpd34649",
        "inchikey": "QIUPXFMYYHJWSC-OWOJBTEDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.127,
        "name": "arabidopate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:3.82;1:14:2.85",
        "pkb": "1:12:-6.98",
        "smiles": "O=C([O-])/C=C/c1cc(C(=O)[O-])oc(=O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decaprenoxanthin di-(beta-D)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: decaprenoxanthin di-(beta-D)-glucoside; decaprenoxanthin diglucoside",
            "MetaCyc: CPD-19267"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 788.4,
        "deltagerr": 6.53,
        "formula": "C62H92O12",
        "id": "cpd34650",
        "inchikey": "GLCSZLLMWUYFMF-QAMRGFJISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1029.402,
        "name": "decaprenoxanthin di-(beta-D)-glucoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:63:14.90;1:64:15.33;1:65:13.45;1:66:12.98;1:67:14.55;1:68:14.16;1:69:11.91;1:70:12.43",
        "pkb": "1:63:-2.98;1:64:-2.98;1:65:-3.65;1:66:-3.65;1:67:-3.68;1:68:-3.68;1:69:-3.95;1:70:-3.95",
        "smiles": "CC1=CCC(C/C=C(\\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCC(C/C=C(\\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine; D-pHPG-L-Ser-L-pHPG",
            "MetaCyc: CPD-19203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.84,
        "deltagerr": 1.58,
        "formula": "C19H21N3O7",
        "id": "cpd34651",
        "inchikey": "ZYPJZNYMRGJBEP-XHSDSOJGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.391,
        "name": "D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:12.03;1:22:12.99;1:23:15.05;1:24:9.18;1:25:9.78;1:29:3.08",
        "pkb": "1:20:7.22;1:23:-2.84;1:24:-5.96;1:25:-5.96",
        "smiles": "[NH3+][C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)[O-])c1ccc(O)cc1)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a DNA containing Rp methyl phosphotriester",
        "abstract_compound": null,
        "aliases": [
            "Name: a DNA containing Rp methyl phosphotriester",
            "MetaCyc: CPD-19182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "CH3O4PR2",
        "id": "cpd34652",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a DNA containing Rp methyl phosphotriester",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:4:-8.46",
        "smiles": "*OP(=O)(O*)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-glutamylanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-glutamylanilide; N5-phenyl-L-glutamine; gamma-glutamylanilide",
            "MetaCyc: CPD-15475"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.95,
        "deltagerr": 0.84,
        "formula": "C11H14N2O3",
        "id": "cpd34653",
        "inchikey": "VMNRUJGOLBSEPK-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.243,
        "name": "N-glutamylanilide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.20;1:16:2.07",
        "pkb": "1:12:9.31;1:14:-3.93",
        "smiles": "[NH3+][C@@H](CCC(=O)Nc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9'-hydroxy-aurachin D",
        "abstract_compound": null,
        "aliases": [
            "Name: 9'-hydroxy-aurachin D",
            "MetaCyc: CPD-15908"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 368.33,
        "deltagerr": 2.22,
        "formula": "C25H33NO2",
        "id": "cpd34654",
        "inchikey": "ODRSQPIWTIGZOH-VAKGXLRMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.541,
        "name": "9'-hydroxy-aurachin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:15.33;1:27:18.24",
        "pkb": "1:26:1.32;1:27:-1.38;1:28:-7.45",
        "smiles": "CC(C)=CC(O)C/C(C)=C/CC/C(C)=C/Cc1c(C)[nH]c2ccccc2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-ethyl-4-amidopyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-ethyl-4-amidopyridine",
            "MetaCyc: CPD-19991"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 6.76,
        "deltagerr": 1.44,
        "formula": "C8H10N2O",
        "id": "cpd34655",
        "inchikey": "LWTBJUQFUISATQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.18,
        "name": "2-ethyl-4-amidopyridine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.82",
        "pkb": "1:10:3.97;1:11:-2.57",
        "smiles": "CCc1cc(C(N)=O)ccn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(all-trans-nonaprenyl)benzene-1,4-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(all-trans-nonaprenyl)benzene-1,4-diol; 2-nonaprenyl-4-hydroxyphenol",
            "MetaCyc: CPD-16523"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 926.44,
        "deltagerr": 5.43,
        "formula": "C51H78O2",
        "id": "cpd34656",
        "inchikey": "PZRKHNNLPWSLFO-XWEAJCOCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 723.176,
        "name": "2-(all-trans-nonaprenyl)benzene-1,4-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:52:11.42;1:53:9.53",
        "pkb": "1:52:-5.89;1:53:-5.94",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "noraucuparin",
        "abstract_compound": null,
        "aliases": [
            "Name: noraucuparin",
            "MetaCyc: CPD-18575"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 36.56,
        "deltagerr": 1.58,
        "formula": "C13H12O3",
        "id": "cpd34657",
        "inchikey": "CDSGSEYGSWGVOJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.236,
        "name": "noraucuparin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.40;1:15:13.02",
        "pkb": "1:14:-6.07;1:15:-5.42;1:16:-4.91",
        "smiles": "COc1cc(-c2ccccc2)cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cob(II)yrinate a,c-diamide-[corrinoid adenosyltranferase]",
        "abstract_compound": null,
        "aliases": [
            "Name: cob(II)yrinate a,c-diamide-[corrinoid adenosyltranferase]",
            "MetaCyc: CPD-20908"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C45H57CoN6O12R",
        "id": "cpd34658",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cob(II)yrinate a,c-diamide-[corrinoid adenosyltranferase]",
        "notes": [
            "GC"
        ],
        "pka": "1:46:15.74;1:47:16.35;1:55:4.06;1:57:3.35;1:59:4.36;1:61:3.75;1:63:4.76",
        "pkb": "1:53:-1.09",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(=O)[O-])[C@@]6(C)CCC(=O)[O-])[C@]6(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]6(C)CC(N)=O)[Co-2]753)[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=O.[*H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,12alpha-dihydroxy-5beta-cholan-24-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta,12alpha-dihydroxy-5beta-cholan-24-oate; 3beta,12alpha-dihydroxy-5beta-cholanate; isodeoxycholate; isodeoxycholic acid",
            "MetaCyc: CPD-18796"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -126.15,
        "deltagerr": 7.14,
        "formula": "C24H39O4",
        "id": "cpd34659",
        "inchikey": "KXGVEGMKQFWNSR-OFYXWCICSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 391.57,
        "name": "3beta,12alpha-dihydroxy-5beta-cholan-24-oate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:18.30;1:28:4.65",
        "pkb": "1:25:-1.40;1:26:-0.35",
        "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "II-MK-8(H2)",
        "abstract_compound": null,
        "aliases": [
            "Name: II-MK-8(H2); II-dihydromenaquinone-8; beta-dihydromenaquinone-8",
            "MetaCyc: CPD-19091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 874.16,
        "deltagerr": 5.03,
        "formula": "C51H74O2",
        "id": "cpd34660",
        "inchikey": "ROENOAFLUDRPDJ-PPGBVOQZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 719.144,
        "name": "II-MK-8(H2)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:52:-7.22;1:53:-9.16",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6aS,9S,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole",
        "abstract_compound": null,
        "aliases": [
            "Name: (6aS,9S,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole; 12-epi-fischerindole U",
            "MetaCyc: CPD-20797"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd34661",
        "inchikey": "KVJMVTGNTZRJBV-QBGRRASTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "(6aS,9S,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.79;1:19:18.15;1:23:16.44",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@@H]2c3c([nH]c4ccccc34)C(C)(C)[C@H]2CC[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-benzyl-3,6 -bis(cysteinyl)- 6-(hydroxymethyl)-DKP",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-benzyl-3,6 -bis(cysteinyl)- 6-(hydroxymethyl)-DKP; 3-benzyl-3,6 -bis(cysteinyl)- 6-(hydroxymethyl)-diketopiperazine; 3-benzyl-3,6 -bis(cysteinyl)- 6-(hydroxymethyl)piperazine-2,5-dione",
            "MetaCyc: CPD-17048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.83,
        "deltagerr": 2.84,
        "formula": "C18H24N4O7S2",
        "id": "cpd34662",
        "inchikey": "ZPOFJAVUXVOPNI-YDOWWZDFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 472.53,
        "name": "3-benzyl-3,6 -bis(cysteinyl)- 6-(hydroxymethyl)-DKP",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:10.71;1:22:10.00;1:23:14.36;1:24:2.05;1:26:1.44",
        "pkb": "1:19:8.78;1:20:8.19;1:23:-3.15",
        "smiles": "[NH3+][C@@H](CS[C@@]1(CO)NC(=O)[C@@](Cc2ccccc2)(SC[C@H]([NH3+])C(=O)[O-])NC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "selenium dioxide",
        "abstract_compound": null,
        "aliases": [
            "Name: selenium dioxide",
            "MetaCyc: CPD-14959"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "O2Se",
        "id": "cpd34663",
        "inchikey": "JPJALAQPGMAKDF-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 110.959,
        "name": "selenium dioxide",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "O=[Se]=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a dimer of adjacent thymidines in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: a dimer of adjacent thymidines in DNA",
            "MetaCyc: CPD-20742"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H24N4O18P3R2",
        "id": "cpd34664",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a dimer of adjacent thymidines in DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:14:19.09;1:21:11.88;1:22:11.27;1:29:3.04;1:33:2.48;1:35:1.75",
        "pkb": "1:40:-4.31",
        "smiles": "*OP(=O)([O-])OC[C@H]1O[C@@H]2C[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1OP(=O)([O-])O*)N1C(=O)NC(=O)C3C4C(=O)NC(=O)N2C4(C)C31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-8-propylbacteriochlorophyll c",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-8-propylbacteriochlorophyll c",
            "MetaCyc: CPD-18864"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C51H63MgN4O4",
        "id": "cpd34665",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 820.388,
        "name": "12-ethyl-8-propylbacteriochlorophyll c",
        "notes": [
            "GC"
        ],
        "pka": "1:25:16.40;1:56:14.84",
        "pkb": "1:56:-2.86;1:57:-7.75;1:58:-6.95",
        "smiles": "CCCc1c(C)c2[nH]3c1=Cc1c(CC)c4c5n1[Mg]~31n3c(c([C@@H](C)O)c(C)c3C(C)=C3[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=C5CC4=O)N3~1)C=2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Man-GlcNAc-PP-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: Man-GlcNAc-PP-undecaprenol; alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-20067"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -467.89,
        "deltagerr": 6.42,
        "formula": "C69H113NO17P2",
        "id": "cpd34666",
        "inchikey": "WZXSCLOEBAZOTJ-GYCJNRKJSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1290.596,
        "name": "Man-GlcNAc-PP-undecaprenol",
        "notes": [
            "GC"
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        "pka": "1:70:11.90;1:71:15.03;1:74:13.46;1:75:12.96;1:76:14.43;1:77:12.42;1:79:3.17;1:80:1.73",
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        "abbreviation": "(4S,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoate",
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        "mass": 375.484,
        "name": "(4S,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoate",
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        "source": "Primary Database"
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        "mass": 602.971,
        "name": "(31R)-8-ethyl-71-12-methylbacteriochlorophyllide c",
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        "source": "Primary Database"
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        "linked_compound": null,
        "mass": 1178.04,
        "name": "C85 dolichol",
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            "EQU"
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        "pka": "1:86:17.11",
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        "source": "Primary Database"
    },
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        "abbreviation": "N-hydroxyhistamine",
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        "aliases": [
            "Name: N-hydroxyhistamine",
            "MetaCyc: CPD-21001"
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        "mass": 127.146,
        "name": "N-hydroxyhistamine",
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        "source": "Primary Database"
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        "abbreviation": "gamma-L-glutamyl-[(S)-allyl]-L-cysteine",
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            "Name: gamma-L-glutamyl-[(S)-allyl]-L-cysteine",
            "MetaCyc: CPD-17443"
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        "comprised_of": null,
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        "mass": 289.326,
        "name": "gamma-L-glutamyl-[(S)-allyl]-L-cysteine",
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        "smiles": "C=CCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "tri-acyl estolide",
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        "aliases": [
            "Name: tri-acyl estolide",
            "MetaCyc: CPD-17374"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 817.26,
        "deltagerr": 4.62,
        "formula": "C57H102O9",
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        "mass": 931.427,
        "name": "tri-acyl estolide",
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        "pka": "1:58:16.84;1:59:16.84;1:60:14.58",
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        "smiles": "O=C(CCCCCCC/C=C\\CCCCCCCCO)OCCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCCO",
        "source": "Primary Database"
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        "abbreviation": "torvoside J",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-15884"
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        "comprised_of": null,
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        "deltagerr": 11.61,
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        "linked_compound": null,
        "mass": 740.927,
        "name": "torvoside J",
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        "pka": "1:40:15.37;1:41:13.29;1:42:13.71;1:43:12.90;1:44:14.67;1:45:12.43;1:46:11.93",
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        "source": "Primary Database"
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    {
        "abbreviation": "12',8-diapocarotene-12',8-dial",
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        "aliases": [
            "Name: 12',8-diapocarotene-12',8-dial",
            "MetaCyc: CPD-21156"
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        "mass": 230.306,
        "name": "12',8-diapocarotene-12',8-dial",
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        "smiles": "C/C(C=O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "maritinamine",
        "abstract_compound": null,
        "aliases": [
            "Name: maritinamine",
            "MetaCyc: CPD-19424"
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        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H22NO3",
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        "linked_compound": null,
        "mass": 275.347,
        "name": "maritinamine",
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        "pka": "1:18:15.21;1:19:10.05",
        "pkb": "1:17:8.64;1:18:-2.71;1:19:-5.09;1:20:-5.40",
        "smiles": "COc1cc2c(cc1O)C[N@H+]1CC[C@@]23CC[C@@H](O)C[C@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hexaprenyl-4-aminobenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hexaprenyl-4-aminobenzoate; 3-hexaprenyl-4-aminobenzoic acid; HAB",
            "MetaCyc: CPD-15190"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 634.65,
        "deltagerr": 3.62,
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 544.839,
        "name": "3-hexaprenyl-4-aminobenzoate",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-6-deoxy-D-altro-heptose",
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        "aliases": [
            "Name: GDP-6-deoxy-D-altro-heptose",
            "MetaCyc: CPD-17409"
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        "charge": -2,
        "comprised_of": null,
        "deltag": -671.46,
        "deltagerr": 3.71,
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 617.356,
        "name": "GDP-6-deoxy-D-altro-heptose",
        "notes": [
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        "pka": "1:21:10.15;1:24:13.25;1:25:13.99;1:26:14.82;1:27:12.59;1:28:12.03;1:31:3.18;1:33:1.73",
        "pkb": "1:24:-3.62;1:25:-3.67;1:26:-3.68;1:27:-3.85;1:28:-3.96",
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CCO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-1-phenyl-1-propanone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-1-phenyl-1-propanone",
            "MetaCyc: CPD-15061"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 61.88,
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        "formula": "C9H10O2",
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        "linked_compound": null,
        "mass": 150.177,
        "name": "2-hydroxy-1-phenyl-1-propanone",
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        "smiles": "CC(O)C(=O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzyl alcohol 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: benzyl alcohol 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside; benzyl alcohol xylopyranosyl-(1->6)-glucopyranoside; benzyl beta-primeveroside; phenylmethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside",
            "MetaCyc: CPD-14734"
        ],
        "charge": 0,
        "comprised_of": null,
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        "deltagerr": 1.04,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 402.397,
        "name": "benzyl alcohol 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside",
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            "EQ",
            "EQU"
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        "pka": "1:19:15.08;1:20:13.59;1:21:14.51;1:22:13.07;1:23:12.46;1:24:11.93",
        "pkb": "1:19:-3.53;1:20:-3.67;1:21:-3.65;1:22:-3.68;1:23:-3.95;1:24:-3.95;1:26:-4.05;1:27:-4.92",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-hedycaryol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-hedycaryol; (1E,4Z,7S)-germacra-1(10),4-dien-11-ol; (2Z,6E)-hedycaryol",
            "MetaCyc: CPD-20327"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "mass": 222.37,
        "name": "(-)-hedycaryol",
        "notes": [
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        "pkb": "1:16:-0.84",
        "smiles": "C/C1=C/C[C@@H](C(C)(C)O)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-2-oxopent-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-2-oxopent-3-enoate",
            "MetaCyc: CPD-14441"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -88.64,
        "deltagerr": 0.62,
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        "mass": 113.093,
        "name": "(3E)-2-oxopent-3-enoate",
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        "pka": "1:7:3.13",
        "pkb": "1:6:-9.69",
        "smiles": "C/C=C/C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta,16beta-dihydroxyolean-12-en-28-oic acid",
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        "aliases": [
            "Name: 3beta,16beta-dihydroxyolean-12-en-28-oic acid; cochalate; cochalic acid",
            "MetaCyc: CPD-20243"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -121.61,
        "deltagerr": 12.64,
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        "mass": 471.699,
        "name": "3beta,16beta-dihydroxyolean-12-en-28-oic acid",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "24S-ethylcholesta-5,7-dien-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 24S-ethylcholesta-5,7-dien-3beta-ol; 7-dehydroclionasterol; moonisterol; porifersta-5,7-dienol",
            "MetaCyc: CPD-14900"
        ],
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        "deltag": 31.56,
        "deltagerr": 6.84,
        "formula": "C29H48O",
        "id": "cpd34683",
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        "linked_compound": null,
        "mass": 412.698,
        "name": "24S-ethylcholesta-5,7-dien-3beta-ol",
        "notes": [
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        "pka": "1:30:18.27",
        "pkb": "1:30:-1.37",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one; D-mannonic acid delta-lactone; D-mannono-1,5-lactone; mannono-delta-lactone",
            "MetaCyc: CPD-14780"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.6,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.141,
        "name": "(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:13.05;1:9:14.35;1:10:11.62",
        "pkb": "1:7:-2.99;1:8:-3.66;1:9:-3.72;1:10:-4.26;1:11:-7.45",
        "smiles": "O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a [prolipoprotein]-S-1,2-diacyl-sn-glyceryl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: a [prolipoprotein]-S-1,2-diacyl-sn-glyceryl-L-cysteine",
            "MetaCyc: MONOMER0-4342"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H10NO5R4S",
        "id": "cpd34685",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a [prolipoprotein]-S-1,2-diacyl-sn-glyceryl-L-cysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.98",
        "pkb": "1:9:7.26;1:10:-7.61;1:11:-4.96;1:12:-5.56",
        "smiles": "*[NH2+][C@@H](CSC[C@@H](COC(*)=O)OC(*)=O)C(*)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2,6-dinitrophenoxy)-propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2,6-dinitrophenoxy)-propanoate; 2-(2,6-dinitrophenoxy)-propionate",
            "MetaCyc: CPD-19609"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7N2O7",
        "id": "cpd34686",
        "inchikey": "KCDGXLLLUFWFGY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 255.163,
        "name": "2-(2,6-dinitrophenoxy)-propanoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:2.27",
        "pkb": "1:18:-5.21",
        "smiles": "CC(Oc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-allocystathionine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-allocystathionine",
            "MetaCyc: CPD0-2539"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34687",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "L-allocystathionine",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-(7Z)-tetradecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-(7Z)-tetradecenoyl-CoA; 3-oxo-14:1-delta7-CoA; 3-oxo-7-cis-tetradecenoyl-CoA",
            "MetaCyc: CPD-19157"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -238.49,
        "deltagerr": 2.45,
        "formula": "C35H54N7O18P3S",
        "id": "cpd34688",
        "inchikey": "BEPLLRGJVXAEJI-TWAFKMGKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 985.829,
        "name": "3-oxo-(7Z)-tetradecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:18:10.46;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06",
        "smiles": "CCCCCC/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-butanol; (2R)-butan-2-ol",
            "MetaCyc: CPD-19080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 57.15,
        "deltagerr": 0.34,
        "formula": "C4H10O",
        "id": "cpd34689",
        "inchikey": "BTANRVKWQNVYAZ-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 74.122,
        "name": "(2R)-2-butanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:17.69",
        "pkb": "1:5:-1.62",
        "smiles": "CC[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-oxoethyl-CoM",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-oxoethyl-CoM",
            "MetaCyc: CPD-19007"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -140.52,
        "deltagerr": 1.09,
        "formula": "C4H7O4S2",
        "id": "cpd34690",
        "inchikey": "LFWITRBOPIWMDP-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.217,
        "name": "2-oxoethyl-CoM",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:2:15.22;1:8:-1.16",
        "pkb": "1:5:-7.19",
        "smiles": "O=CCSCCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulfinylidenemethanethione",
        "abstract_compound": null,
        "aliases": [
            "Name: sulfinylidenemethanethione",
            "MetaCyc: CPD-20499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "COS2",
        "id": "cpd34691",
        "inchikey": "MRGNQEVEBMBQRB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 92.13,
        "name": "sulfinylidenemethanethione",
        "notes": [
            "GC"
        ],
        "pka": "1:2:5.91",
        "pkb": "1:2:-6.77",
        "smiles": "[O-][S+]=C=S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,8Z,12Z,16Z)-4,8,12,16-tetramethyl-20-oxohenicosa-4,8,12,16-tetraenal",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,8Z,12Z,16Z)-4,8,12,16-tetramethyl-20-oxohenicosa-4,8,12,16-tetraenal",
            "MetaCyc: CPD-20492"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 53.15,
        "deltagerr": 2.13,
        "formula": "C25H40O2",
        "id": "cpd34692",
        "inchikey": "AUAQHZRUZZNMIN-WOODHJLYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.59,
        "name": "(4Z,8Z,12Z,16Z)-4,8,12,16-tetramethyl-20-oxohenicosa-4,8,12,16-tetraenal",
        "notes": [
            "GC"
        ],
        "pka": "1:5:19.61;1:10:17.91",
        "pkb": "1:26:-6.78;1:27:-7.45",
        "smiles": "CC(=O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11,12-dihydroxyabieta-8,11,13-trien-20-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: 11,12-dihydroxyabieta-8,11,13-trien-20-oate; Salvin; carnosate; carnosic acid",
            "MetaCyc: CPD-18103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -114.52,
        "deltagerr": 3.76,
        "formula": "C20H27O4",
        "id": "cpd34693",
        "inchikey": "QRYRORQUOLYVBU-VBKZILBWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.431,
        "name": "11,12-dihydroxyabieta-8,11,13-trien-20-oate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.24;1:22:9.55;1:23:4.29",
        "pkb": "1:21:-6.01;1:22:-6.36",
        "smiles": "CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)[O-])CCCC(C)(C)[C@@H]1CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "asperthecin",
        "abstract_compound": null,
        "aliases": [
            "Name: asperthecin",
            "MetaCyc: CPD-17878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -196.26,
        "deltagerr": 5.07,
        "formula": "C15H10O8",
        "id": "cpd34694",
        "inchikey": "DLOLMYKOOZLTPY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.239,
        "name": "asperthecin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.96;1:17:9.51;1:18:7.34;1:19:7.98;1:21:12.83;1:23:11.18",
        "pkb": "1:16:-3.08;1:17:-5.28;1:18:-7.00;1:19:-6.59;1:20:-7.57;1:21:-5.90;1:22:-8.42;1:23:-5.99",
        "smiles": "O=C1c2c(cc(CO)c(O)c2O)C(=O)c2c(O)c(O)cc(O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-hexadecylpyridinium",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-hexadecylpyridinium; cetylpyridinium",
            "MetaCyc: CPD-20888"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 434.62,
        "deltagerr": 1.94,
        "formula": "C21H38N",
        "id": "cpd34695",
        "inchikey": "NEUSVAOJNUQRTM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.538,
        "name": "1-hexadecylpyridinium",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine (fragment 2)",
        "abstract_compound": null,
        "aliases": [
            "Name: a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine (fragment 2)",
            "MetaCyc: CPD-21407"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H39N3O15R",
        "id": "cpd34696",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine (fragment 2)",
        "notes": [
            "GC"
        ],
        "pka": "1:24:11.41;1:25:11.92;1:29:12.99;1:30:12.57;1:31:13.41;1:33:14.68;1:34:14.13",
        "pkb": "1:23:8.13;1:29:-3.63;1:30:-3.63;1:31:-3.63;1:33:-3.52;1:34:-3.52",
        "smiles": "*O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl phosphate; valienol 1-phosphate",
            "MetaCyc: CPD-18786"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -280.8,
        "deltagerr": 1.45,
        "formula": "C7H11O8P",
        "id": "cpd34697",
        "inchikey": "YLYKAEKEKWAWLH-VZFHVOOUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 254.133,
        "name": "(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.38;1:9:13.72;1:10:12.70;1:11:14.74;1:13:1.40;1:14:6.43",
        "pkb": "1:8:-2.77;1:9:-3.47;1:10:-3.66;1:11:-3.64",
        "smiles": "O=P([O-])([O-])O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FQA",
        "abstract_compound": null,
        "aliases": [
            "Name: FQA; fumiquinazoline A",
            "MetaCyc: CPD-16970"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -4.49,
        "deltagerr": 4.06,
        "formula": "C24H23N5O4",
        "id": "cpd34698",
        "inchikey": "DQQCCKFZJNINST-VCPZKGNQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 445.477,
        "name": "FQA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:18.49;1:25:11.21;1:33:12.94",
        "pkb": "1:26:4.59;1:27:5.37;1:30:-5.04;1:31:-6.54;1:33:-3.71",
        "smiles": "C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-dehydrobaicalein",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-dehydrobaicalein",
            "MetaCyc: CPD-15172"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -67.76,
        "deltagerr": 2.96,
        "formula": "C15H7O5",
        "id": "cpd34699",
        "inchikey": "LSQWCIYRGVWPFX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 268.225,
        "name": "6,7-dehydrobaicalein",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:5.81",
        "pkb": "1:16:-8.24;1:19:-5.19;1:20:-5.36",
        "smiles": "O=C1C=c2oc(-c3ccccc3)cc(=O)c2=C([O-])C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-tetradec-11-enol",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-tetradec-11-enol; (11Z)-tetradecenol; cis-tetradec-11-enol",
            "MetaCyc: CPD-17807"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 268.69,
        "deltagerr": 1.11,
        "formula": "C14H28O",
        "id": "cpd34700",
        "inchikey": "YGHAIPJLMYTNAI-ARJAWSKDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.375,
        "name": "(11Z)-tetradec-11-enol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.84",
        "pkb": "1:15:-1.99",
        "smiles": "CC/C=C\\CCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4,5-tribromobenzene-1,2-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4,5-tribromobenzene-1,2-diol; 3,4,5-tribromocatechol",
            "MetaCyc: CPD-20609"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.82,
        "deltagerr": 4.1,
        "formula": "C6H3Br3O2",
        "id": "cpd34701",
        "inchikey": "HHRZYEXLGLQGKQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 346.8,
        "name": "3,4,5-tribromobenzene-1,2-diol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:10.76;1:11:7.11",
        "pkb": "1:10:-7.27;1:11:-7.65",
        "smiles": "Oc1cc(Br)c(Br)c(Br)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cytochrome c",
        "abstract_compound": null,
        "aliases": [
            "Name: cytochrome c; cytorest; myohematin",
            "MetaCyc: CPD-16495"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C42H54N8O6S2",
        "id": "cpd34702",
        "inchikey": "DAWSJUFONOYCDF-HXHTVGELSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 830.051,
        "name": "cytochrome c",
        "notes": [
            "GC"
        ],
        "pka": "1:52:3.44;1:54:3.90;1:56:-4.35",
        "pkb": "1:43:7.85;1:44:8.48;1:46:12.56;1:48:4.94;1:50:4.32",
        "smiles": "CNC(=O)C([NH3+])CSC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5C(C)SCC([NH3+])/C([O-])=[NH+]/C)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-aminobenzotriazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-aminobenzotriazole; benzotriazol-1-amine",
            "MetaCyc: CPD-20018"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 63.79,
        "deltagerr": 1.93,
        "formula": "C6H6N4",
        "id": "cpd34703",
        "inchikey": "JCXKHYLLVKZPKE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.14,
        "name": "1-aminobenzotriazole",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:7:1.29;1:8:-0.34",
        "smiles": "Nn1nnc2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "olivoretin C",
        "abstract_compound": null,
        "aliases": [
            "Name: olivoretin C",
            "MetaCyc: CPD-18342"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H43N3O2",
        "id": "cpd34704",
        "inchikey": "SPQULBFESHXGLU-ZVYOULDASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.678,
        "name": "olivoretin C",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:17.38;1:31:13.25",
        "pkb": "1:32:-0.52;1:33:-3.32;1:34:-4.43",
        "smiles": "C=C[C@@]1(C)CC[C@](C)(C(C)C)c2c1cc1c3c(c[nH]c23)C[C@@H](COC)NC(=O)[C@H](C(C)C)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "marinolic acid A",
        "abstract_compound": null,
        "aliases": [
            "Name: marinolic acid A",
            "MetaCyc: CPD-21452"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -258.94,
        "deltagerr": 2.15,
        "formula": "C31H53O9",
        "id": "cpd34705",
        "inchikey": "CHNZCUFCZJOUJD-WCGJRUTLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 569.754,
        "name": "marinolic acid A",
        "notes": [
            "GC"
        ],
        "pka": "1:32:18.20;1:33:4.95;1:36:13.66;1:37:14.76;1:38:12.90",
        "pkb": "1:32:-1.40;1:35:-6.82;1:36:-3.47;1:37:-3.33;1:38:-3.62;1:40:-4.19",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCCCCCCC(=O)[O-])[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urolithin A 8-O-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: urolithin A 8-O-glucuronide",
            "MetaCyc: CPD-20723"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -286.69,
        "deltagerr": 3.18,
        "formula": "C19H15O10",
        "id": "cpd34706",
        "inchikey": "QMPHAAMUHRNZSL-KSPMYQCISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.321,
        "name": "urolithin A 8-O-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.80;1:20:7.71;1:21:14.76;1:22:13.27;1:23:12.22;1:24:3.06",
        "pkb": "1:20:-7.22;1:21:-3.69;1:22:-3.73;1:23:-3.95;1:27:-5.38;1:29:-4.34",
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)c(=O)oc2cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoate; L-tyrosine isonitrile",
            "MetaCyc: CPD-20759"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9NO3",
        "id": "cpd34707",
        "inchikey": "HMIOYWZXQIURNE-VIFPVBQESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 190.178,
        "name": "(2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.15;1:12:9.50;1:14:2.35",
        "pkb": "1:12:-5.96",
        "smiles": "C#[N+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxydodecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxydodecanoate; 7-hydroxydodecanoic acid; 7-hydroxylaurate; 7-hydroxylauric acid",
            "MetaCyc: CPD-17637"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 117.17,
        "deltagerr": 0.81,
        "formula": "C12H23O3",
        "id": "cpd34708",
        "inchikey": "BNWKMHUFFKDAMV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 215.312,
        "name": "7-hydroxydodecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:18.48;1:15:4.71",
        "pkb": "1:13:-1.27",
        "smiles": "CCCCCC(O)CCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraen-1-yl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]oxetan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraen-1-yl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]oxetan-2-one",
            "MetaCyc: CPD-19857"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 154.0,
        "deltagerr": 4.1,
        "formula": "C32H46O2",
        "id": "cpd34709",
        "inchikey": "PZCUTGRKZOCYKQ-LVGWDGPUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 462.714,
        "name": "3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraen-1-yl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]oxetan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:33:-7.11",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@@H]1C(=O)O[C@@H]1C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5-dichloro-3-oxoadipate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5-dichloro-3-oxoadipate; 2,5-dichloro-3-oxohexanedioate",
            "MetaCyc: CPD-19732"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -203.22,
        "deltagerr": 1.27,
        "formula": "C6H4Cl2O5",
        "id": "cpd34710",
        "inchikey": "LCFJCOJXWUVGNY-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.001,
        "name": "2,5-dichloro-3-oxoadipate",
        "notes": [
            "GC"
        ],
        "pka": "1:4:12.79;1:10:3.62;1:12:2.90",
        "pkb": "1:9:-7.95",
        "smiles": "O=C([O-])C(Cl)CC(=O)C(Cl)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "formyl-methanofuran b",
        "abstract_compound": null,
        "aliases": [
            "Name: formyl-methanofuran b",
            "MetaCyc: CPD-17232"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -342.72,
        "deltagerr": 3.21,
        "formula": "C30H37N5O12",
        "id": "cpd34711",
        "inchikey": "ZWLGIEIJZFQVEE-HJOGWXRNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 659.649,
        "name": "formyl-methanofuran b",
        "notes": [
            "GC"
        ],
        "pka": "1:32:14.78;1:33:15.36;1:34:13.64;1:35:14.13;1:41:1.92;1:43:3.31;1:45:3.99",
        "pkb": "1:31:9.31",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gallidermin",
        "abstract_compound": null,
        "aliases": [
            "Name: gallidermin",
            "MetaCyc: CPD-19316"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C98H144N25O23S4",
        "id": "cpd34712",
        "inchikey": "AHMZTHYNOXWCBS-NOYMNTDDSA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2167.601,
        "name": "gallidermin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:109:11.29;1:116:10.93;1:119:10.61;1:121:11.85;1:124:9.33",
        "pkb": "1:99:10.27;1:100:9.89;1:102:8.17;1:124:-5.96",
        "smiles": "C/C=C(\\NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C1CSC(C)C(NC(=O)C2CSCC(NC(=O)C(C)NC(=O)C([NH3+])C(C)CC)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)N2)C(=O)N2CCCC2C(=O)NCC(=O)N1)C(=O)NCC(=O)NC1CSCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CS/C=C/NC2=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (1,2-dicis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (1,2-dicis-vaccenoyl); phosphatidylglycerol (dioctadec-11-enoyl, n-C18:1)",
            "MetaCyc: CPD-18396"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -361.7,
        "deltagerr": 3.15,
        "formula": "C42H78O10P",
        "id": "cpd34713",
        "inchikey": "SOLXJHKVRWSNJX-ZKIXVCMUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 774.046,
        "name": "phosphatidylglycerol (1,2-dicis-vaccenoyl)",
        "notes": [
            "GC"
        ],
        "pka": "1:43:15.57;1:44:13.64;1:48:1.89",
        "pkb": "1:43:-2.97;1:44:-3.39;1:45:-6.74;1:46:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cytosyl-alpha-L-arabinopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: cytosyl-alpha-L-arabinopyranose",
            "MetaCyc: CPD-17176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.49,
        "deltagerr": 0.97,
        "formula": "C9H13N3O5",
        "id": "cpd34714",
        "inchikey": "UGJBVRSUYCCUKX-PXBUCIJWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 243.219,
        "name": "cytosyl-alpha-L-arabinopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:19.22;1:13:13.52;1:14:14.86;1:15:12.50",
        "pkb": "1:11:4.19;1:13:-3.52;1:14:-3.66;1:15:-3.79;1:17:-4.77",
        "smiles": "Nc1ccn([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-epi-jasmonoyl-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-epi-jasmonoyl-L-phenylalanine; (+)-7-iso-JA-L-Phe; (+)-7-iso-jasmonate-L-phenylalanine; (+)-7-iso-jasmonic acid L-phenylalanine; (+)-7-iso-jasmonic acid L-phenylalanine conjugate; (+)-7-iso-jasmonoyl-L-phenylalanine; (+)-7-iso-jasmonyl-L-phenylalanine; (+)-7-iso-phenylalanine L-jasmonate conjugate",
            "MetaCyc: CPD-19817"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.25,
        "deltagerr": 1.39,
        "formula": "C21H26NO4",
        "id": "cpd34715",
        "inchikey": "BYYWRCJZFSTRMQ-JNPKKTEJSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.441,
        "name": "(+)-7-epi-jasmonoyl-L-phenylalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.24;1:26:3.97",
        "pkb": "1:23:-7.46;1:24:-1.20",
        "smiles": "CC/C=C\\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sinalbin",
        "abstract_compound": null,
        "aliases": [
            "Name: sinalbin",
            "MetaCyc: CPD-20049"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -298.47,
        "deltagerr": 3.78,
        "formula": "C14H18NO10S2",
        "id": "cpd34716",
        "inchikey": "WWBNBPSEKLOHJU-RFEZBLSLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 424.417,
        "name": "sinalbin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.06;1:17:9.50;1:18:13.33;1:19:14.45;1:20:12.45;1:22:-3.66",
        "pkb": "1:15:-0.55;1:16:-2.98;1:17:-5.96;1:18:-3.65;1:19:-3.66;1:20:-3.78;1:24:-5.07",
        "smiles": "O=S(=O)([O-])O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methyl-13-hydroxynorjavanicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methyl-13-hydroxynorjavanicin",
            "MetaCyc: CPD-18191"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -162.11,
        "deltagerr": 2.42,
        "formula": "C15H13O7",
        "id": "cpd34717",
        "inchikey": "JCQDHRNSRIBBOU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 305.263,
        "name": "8-O-methyl-13-hydroxynorjavanicin",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.57;1:18:4.65;1:19:9.53",
        "pkb": "1:16:-7.27;1:17:-8.11;1:18:-5.70;1:19:-5.41;1:21:-4.60;1:22:-5.23",
        "smiles": "COc1cc(OC)c2c(c1O)C(=O)C(CC(C)=O)=C([O-])C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2E,4E,6E-allofarnesene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2E,4E,6E-allofarnesene",
            "MetaCyc: CPD-20097"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 90.13,
        "deltagerr": 2.15,
        "formula": "C15H24",
        "id": "cpd34718",
        "inchikey": "JEKGHHPMLRLCIW-DEAWSWFZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "2E,4E,6E-allofarnesene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxyzeaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxyzeaxanthin",
            "MetaCyc: CPD-20422"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 118.0,
        "deltagerr": 6.05,
        "formula": "C40H56O3",
        "id": "cpd34719",
        "inchikey": "RNQDFWZVKBSPOZ-NBDHXNPCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.881,
        "name": "4-hydroxyzeaxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.91;1:42:15.07;1:43:13.49",
        "pkb": "1:41:-1.09;1:42:-3.19;1:43:-3.41",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methyl-5-oxooctanedioate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methyl-5-oxooctanedioate; MOODA",
            "MetaCyc: CPD-21421"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -186.69,
        "deltagerr": 0.49,
        "formula": "C9H12O5",
        "id": "cpd34720",
        "inchikey": "YLFNYESJYNTRNR-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 200.191,
        "name": "4-methyl-5-oxooctanedioate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:4.63;1:13:3.91",
        "pkb": "1:10:-7.42",
        "smiles": "CC(CCC(=O)[O-])C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1-cis-vaccenoyl-2-palmitoleoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1-cis-vaccenoyl-2-palmitoleoylglycerol",
            "MetaCyc: CPD-18357"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 188.89,
        "deltagerr": 3.42,
        "formula": "C46H79N3O15P2",
        "id": "cpd34721",
        "inchikey": "ULTWNYMRCNQYCB-OOQOWJQDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 976.089,
        "name": "CDP-1-cis-vaccenoyl-2-palmitoleoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:19.22;1:52:14.03;1:53:12.56;1:56:3.20;1:58:1.82",
        "pkb": "1:48:4.34;1:50:-7.04;1:52:-3.66;1:53:-3.79;1:63:-4.79",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "MmGT",
        "abstract_compound": null,
        "aliases": [
            "Name: MmGT; mono(methylsulfanyl)gliotoxin; mono(methylthio)gliotoxin; monodethiomono(methylthio)gliotoxin",
            "MetaCyc: CPD-17455"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.49,
        "deltagerr": 3.86,
        "formula": "C14H18N2O4S2",
        "id": "cpd34722",
        "inchikey": "KGDXJAMCZBMXFU-DUBDDPSESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.427,
        "name": "MmGT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:14.91;1:18:14.05;1:21:8.29",
        "pkb": "1:17:-3.15;1:18:-3.18;1:19:-9.15;1:20:-6.81",
        "smiles": "CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@](S)(CO)N(C)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4S)-3,4,5-trihydroxy-2-oxopentanal",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4S)-3,4,5-trihydroxy-2-oxopentanal; 2-keto-L-xylose; L-lyxosone; L-threo-2-pentosulose; L-xylosone",
            "MetaCyc: CPD-14964"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -169.06,
        "deltagerr": 0.58,
        "formula": "C5H8O5",
        "id": "cpd34723",
        "inchikey": "VDSAQEDKJUSZPS-CRCLSJGQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.115,
        "name": "(3R,4S)-3,4,5-trihydroxy-2-oxopentanal",
        "notes": [
            "GC"
        ],
        "pka": "1:7:15.69;1:9:14.03;1:10:12.17",
        "pkb": "1:7:-2.98;1:8:-9.10;1:9:-3.56;1:10:-4.02",
        "smiles": "O=CC(=O)[C@@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[(1E,3Z)-4-(4-Hydroxyphenyl)-2,3-diisocyano-1,3-butadien-1-yl]phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[(1E,3Z)-4-(4-Hydroxyphenyl)-2,3-diisocyano-1,3-butadien-1-yl]phenol; xanthocillin",
            "MetaCyc: CPD-20760"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H14N2O2",
        "id": "cpd34724",
        "inchikey": "KULLCBWFMRJJSX-MJZABRMRSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.305,
        "name": "4-[(1E,3Z)-4-(4-Hydroxyphenyl)-2,3-diisocyano-1,3-butadien-1-yl]phenol",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.17;1:2:16.78;1:21:8.67;1:22:9.27",
        "pkb": "1:21:-5.99;1:22:-5.99",
        "smiles": "C#[N+]C(=C\\c1ccc(O)cc1)/C(=C\\c1ccc(O)cc1)[N+]#C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C31 beta-D-mannosyl phosphomycoketide",
        "abstract_compound": null,
        "aliases": [
            "Name: C31 beta-D-mannosyl phosphomycoketide; beta-D-mannosyl C31-phosphomycoketide",
            "MetaCyc: CPD-18609"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -374.88,
        "deltagerr": 2.62,
        "formula": "C37H74O9P",
        "id": "cpd34725",
        "inchikey": "UEKNJOPNIRUJDK-FNSONIBWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 693.96,
        "name": "C31 beta-D-mannosyl phosphomycoketide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:15.03;1:39:13.20;1:40:14.42;1:41:12.21;1:43:1.62",
        "pkb": "1:38:-2.98;1:39:-3.65;1:40:-3.68;1:41:-3.96;1:45:-4.40",
        "smiles": "CCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hexaprenyl-3-methyl-6-methoxyaminophenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexaprenyl-3-methyl-6-methoxyaminophenol; 4-amino-demethoxy-Q6H2; 4-amino-demethoxy-ubiquinole-6 reduced",
            "MetaCyc: CPD-15195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 668.72,
        "deltagerr": 3.97,
        "formula": "C38H59NO2",
        "id": "cpd34726",
        "inchikey": "NEHNYHODQZCAIT-NSUIJKAQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 561.89,
        "name": "2-hexaprenyl-3-methyl-6-methoxyaminophenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:10.61",
        "pkb": "1:39:4.96;1:40:-6.06;1:41:-7.26",
        "smiles": "COc1cc(O)c(C)c(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)c1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-3-(4-hydroxyphenyl)lactoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-3-(4-hydroxyphenyl)lactoyl-CoA",
            "MetaCyc: CPD-21498"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -824.86,
        "deltagerr": 3.68,
        "formula": "C30H40N7O19P3S",
        "id": "cpd34727",
        "inchikey": "GIITZIBVBMYMGJ-NHZRKUKBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 927.663,
        "name": "(R)-3-(4-hydroxyphenyl)lactoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:38:9.50;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:34:4.89;1:35:-7.46;1:36:-1.06;1:38:-5.96",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "kaempferol 3-O-(3\"-O-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: kaempferol 3-O-(3\"-O-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14988"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -318.53,
        "deltagerr": 3.91,
        "formula": "C30H25O13",
        "id": "cpd34728",
        "inchikey": "VNHVNFCIDMAHID-CSUGHPSWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.528,
        "name": "kaempferol 3-O-(3\"-O-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:14.70;1:32:9.47;1:33:8.59;1:34:6.37;1:35:7.86;1:37:13.19;1:39:12.24",
        "pkb": "1:31:-2.98;1:32:-5.95;1:33:-6.41;1:34:-7.70;1:35:-6.40;1:37:-3.66;1:39:-3.97;1:41:-4.40",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)O[C@H](CO)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gentisate 5-O-beta-D-xylopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: gentisate 5-O-beta-D-xylopyranoside; gentisic acid 5-O-beta-D-xylopyranoside",
            "MetaCyc: CPD-19191"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -154.35,
        "deltagerr": 1.16,
        "formula": "C12H13O8",
        "id": "cpd34729",
        "inchikey": "OGFQCMFLQIYVSQ-DTHBNOIPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.23,
        "name": "gentisate 5-O-beta-D-xylopyranoside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.05;1:14:13.31;1:15:14.88;1:16:12.23;1:18:2.51",
        "pkb": "1:13:-6.23;1:14:-3.53;1:15:-3.67;1:16:-3.95;1:19:-4.27;1:20:-5.35",
        "smiles": "O=C([O-])c1cc(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,15Z)-2,4,6-trimethyl-tetracosa-2,15-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,15Z)-2,4,6-trimethyl-tetracosa-2,15-dienoate; C27-mycolipodienoate; C27-mycolipodienoic acid",
            "MetaCyc: CPD-18584"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 471.51,
        "deltagerr": 2.16,
        "formula": "C27H49O2",
        "id": "cpd34730",
        "inchikey": "KPNSOKYZIINHDY-HPSLZBFOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 405.683,
        "name": "(2E,15Z)-2,4,6-trimethyl-tetracosa-2,15-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:4.91",
        "pkb": "",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC[C@H](C)C[C@H](C)/C=C(\\C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin W2",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin W2",
            "MetaCyc: CPD-21458"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -256.17,
        "deltagerr": 1.72,
        "formula": "C24H41O8",
        "id": "cpd34731",
        "inchikey": "LJUOAPYRUMXMBC-MTXFZFMFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 457.583,
        "name": "mupirocin W2",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.44;1:26:14.79;1:28:4.33;1:30:13.15",
        "pkb": "1:25:-2.68;1:26:-3.21;1:29:-6.80;1:30:-3.58;1:32:-4.19",
        "smiles": "C/C(=C\\C(=O)OCCCCCCC(=O)[O-])C[C@H](O)[C@H](O)[C@@H]1O[C@@H](C[C@@H](C)[C@H](C)O)C[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "micafungin",
        "abstract_compound": null,
        "aliases": [
            "Name: micafungin",
            "MetaCyc: CPD-17737"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -613.44,
        "deltagerr": 5.8,
        "formula": "C56H70N9O23S",
        "id": "cpd34732",
        "inchikey": "PIEUQSKUWLMALL-YABMTYFHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1270.283,
        "name": "micafungin",
        "notes": [
            "GC"
        ],
        "pka": "1:59:11.30;1:60:12.45;1:61:11.63;1:62:10.92;1:68:10.05;1:74:13.52;1:78:12.00;1:83:-2.19",
        "pkb": "1:68:-4.41;1:74:-3.56;1:78:-3.78",
        "smiles": "CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-2-(4-glucosyl-phenoxymethylene)-benzofuran-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-2-(4-glucosyl-phenoxymethylene)-benzofuran-3-one; QVE 4'-O-beta-D-glucoside; quinol vinyl ether 4'-O-beta-D-glucoside",
            "MetaCyc: CPD-17482"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.56,
        "deltagerr": 2.72,
        "formula": "C21H20O10",
        "id": "cpd34733",
        "inchikey": "OIZZVOLGZMHZEV-AXJSTMCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.383,
        "name": "6-hydroxy-2-(4-glucosyl-phenoxymethylene)-benzofuran-3-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.03;1:23:7.61;1:25:13.20;1:26:14.42;1:27:12.20",
        "pkb": "1:22:-2.98;1:23:-6.70;1:25:-3.65;1:26:-3.68;1:27:-3.95;1:28:-5.64;1:29:-5.08;1:31:-4.26",
        "smiles": "O=C1/C(=C/Oc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclooctatin",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclooctatin",
            "MetaCyc: CPD-16666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -68.34,
        "deltagerr": 3.87,
        "formula": "C20H34O3",
        "id": "cpd34734",
        "inchikey": "MSKFOQCDNOFJAT-VCRXIKTMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 322.487,
        "name": "cyclooctatin",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.64;1:22:15.01;1:23:14.38",
        "pkb": "1:21:-2.60;1:22:-2.87;1:23:-2.96",
        "smiles": "CC(C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3CO)[C@@](C)(O)C/C=C/12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methyl-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methyl-L-proline",
            "MetaCyc: CPD-17747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.98,
        "deltagerr": 2.12,
        "formula": "C6H11NO3",
        "id": "cpd34735",
        "inchikey": "COHFSKKGVFGDFH-YUPRTTJUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 145.158,
        "name": "3-hydroxy-4-methyl-L-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:14.34;1:9:1.75",
        "pkb": "1:7:10.75;1:8:-3.21",
        "smiles": "C[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxybenzoate hydrazide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxybenzoate hydrazide; 4-hydroxybenzoic acid hydrazide",
            "MetaCyc: CPD-17685"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.59,
        "deltagerr": 1.15,
        "formula": "C7H8N2O2",
        "id": "cpd34736",
        "inchikey": "ZMZGIVVRBMFZSG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.152,
        "name": "4-hydroxybenzoate hydrazide",
        "notes": [
            "GC"
        ],
        "pka": "1:9:15.46;1:10:8.41",
        "pkb": "1:8:2.84;1:10:-6.44;1:11:-8.02",
        "smiles": "NNC(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-methyl-dATP",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-methyl-dATP; 1-methyldeoxyadenosine triphosphate; N1-methyl-2'-deoxyadenosine 5'-triphosphate",
            "MetaCyc: CPD-20036"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -626.41,
        "deltagerr": 3.91,
        "formula": "C11H15N5O12P3",
        "id": "cpd34737",
        "inchikey": "IHCUIOJGPHXEOP-XLPZGREQSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 501.179,
        "name": "1-methyl-dATP",
        "notes": [
            "GC"
        ],
        "pka": "1:17:13.98;1:19:7.43;1:20:2.53;1:22:3.30;1:24:0.90",
        "pkb": "1:12:5.72;1:13:-2.15;1:14:-5.48;1:17:-3.24",
        "smiles": "Cn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c1=N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dithioholomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: dithioholomycin; reduced holomycin",
            "MetaCyc: CPD-18199"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -0.18,
        "deltagerr": 3.88,
        "formula": "C7H7N2O2S2",
        "id": "cpd34738",
        "inchikey": "LGIRKHAVJNMPDP-DUXPYHPUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 216.272,
        "name": "dithioholomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.27;1:9:10.45;1:12:5.38;1:13:8.13",
        "pkb": "1:10:-9.98;1:11:-4.81",
        "smiles": "CC(=O)NC1=C(S)/C(=C\\[S-])NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-hydroxycysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-hydroxycysteine",
            "MetaCyc: CPD-19198"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -50.25,
        "deltagerr": 3.43,
        "formula": "C3H7NO3S",
        "id": "cpd34739",
        "inchikey": "FXIRVRPOOYSARH-REOHCLBHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 137.153,
        "name": "S-hydroxycysteine",
        "notes": [
            "GC"
        ],
        "pka": "1:6:1.87;1:7:13.96",
        "pkb": "1:4:8.69;1:7:-3.26",
        "smiles": "[NH3+][C@@H](CSO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-carboxy-1-(5-O-phospho-beta-D-ribofuranosyl)pyridin-1-ium-3-carbonyl adenylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-carboxy-1-(5-O-phospho-beta-D-ribofuranosyl)pyridin-1-ium-3-carbonyl adenylate",
            "MetaCyc: CPD-20510"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -665.64,
        "deltagerr": 4.29,
        "formula": "C22H23N6O17P2",
        "id": "cpd34740",
        "inchikey": "XFGNNUKNRVMPRK-HISDBWNOSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.401,
        "name": "5-carboxy-1-(5-O-phospho-beta-D-ribofuranosyl)pyridin-1-ium-3-carbonyl adenylate",
        "notes": [
            "GC"
        ],
        "pka": "1:31:11.76;1:33:2.74;1:37:0.64;1:38:6.26;1:40:0.35",
        "pkb": "1:24:4.90;1:25:-7.46;1:26:-1.06;1:31:-4.22",
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2cc(C(=O)[O-])c[n+]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Na2B4O7(H2O)10",
        "abstract_compound": null,
        "aliases": [
            "Name: Na2B4O7(H2O)10; sodium tetraborate decahydrate",
            "MetaCyc: CPD0-2506"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd34741",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 381.37408,
        "name": "Na2B4O7(H2O)10",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pre-heme d1",
        "abstract_compound": null,
        "aliases": [
            "Name: pre-heme d1",
            "MetaCyc: CPD-17069"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H28FeN4O10",
        "id": "cpd34742",
        "inchikey": "XLQCGNUTSJTZNF-YDXXJHAFSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 708.463,
        "name": "pre-heme d1",
        "notes": [
            "GC"
        ],
        "pka": "1:39:2.80;1:42:3.23;1:43:4.02;1:45:3.59",
        "pkb": "1:47:-9.01;1:48:-7.97",
        "smiles": "CC1=C(CCC(=O)[O-])C2=Cc3c(CCC(=O)[O-])c(C)c4n3[Fe-2]35N6C(=CC7=[N+]3C(=C4)C(=O)[C@]7(C)CC(=O)[O-])C(=O)[C@](C)(CC(=O)[O-])C6=CC1=[N+]25",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S,4R)-4'-methoxyisoflavan-2',4,7-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S,4R)-4'-methoxyisoflavan-2',4,7-triol; (3S,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol; (3S,4R)-DMI",
            "MetaCyc: CPD-20032"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -104.17,
        "deltagerr": 2.27,
        "formula": "C16H16O5",
        "id": "cpd34743",
        "inchikey": "YZBBUYKPTHDZHF-CJNGLKHVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.299,
        "name": "(3S,4R)-4'-methoxyisoflavan-2',4,7-triol",
        "notes": [
            "GC"
        ],
        "pka": "1:17:9.21;1:18:9.83;1:19:14.02",
        "pkb": "1:17:-5.72;1:18:-5.51;1:19:-3.32;1:20:-4.55;1:21:-5.16",
        "smiles": "COc1ccc([C@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13S,14R)-13-O-acetyl-1,8-dihydroxy-N-methylcanadine",
        "abstract_compound": null,
        "aliases": [
            "Name: (13S,14R)-13-O-acetyl-1,8-dihydroxy-N-methylcanadine",
            "MetaCyc: CPD-14830"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H26NO8",
        "id": "cpd34744",
        "inchikey": "ZMVJJIWEZXWPAJ-DIOGXUQJSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 444.46,
        "name": "(13S,14R)-13-O-acetyl-1,8-dihydroxy-N-methylcanadine",
        "notes": [
            "GC"
        ],
        "pka": "1:26:9.12;1:27:11.09",
        "pkb": "1:25:-7.06;1:26:-5.05;1:27:-4.51;1:28:-4.39;1:29:-4.87;1:30:-5.81;1:31:-5.30",
        "smiles": "COc1ccc2c(c1OC)C(O)[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2OC(C)=O)OCO4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxycyclohepta-1,4,6-triene-1-carboxyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxycyclohepta-1,4,6-triene-1-carboxyl-CoA",
            "MetaCyc: CPD0-2558"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -409.85,
        "deltagerr": 2.72,
        "formula": "C29H38N7O18P3S",
        "id": "cpd34745",
        "inchikey": "YDSDSXNAKPLRMX-SXQYHYLKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 897.637,
        "name": "2-hydroxycyclohepta-1,4,6-triene-1-carboxyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:39:12.61;1:43:0.92;1:45:5.94;1:46:0.83;1:48:3.27",
        "pkb": "1:33:4.89;1:34:-7.46;1:35:-1.06;1:39:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(O)CC=CC=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(8E,10E)-dodeca-8,10-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (8E,10E)-dodeca-8,10-dienoyl-CoA",
            "MetaCyc: CPD-17796"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -232.63,
        "deltagerr": 2.46,
        "formula": "C33H50N7O17P3S",
        "id": "cpd34746",
        "inchikey": "LGIVCJVHKAFGGL-LOIYTIAWSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 941.776,
        "name": "(8E,10E)-dodeca-8,10-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "C/C=C/C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(benzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate; benzimidazolyl cobamide 5'-phosphate",
            "MetaCyc: CPD-20833"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C70H95CoN18O20P2",
        "id": "cpd34747",
        "inchikey": "YMOSEEZREYQVCX-MFEWHAKXSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1629.507,
        "name": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-adenosylcobamide 5'-phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:81:12.29;1:82:0.93;1:84:6.27;1:86:1.12;1:109:12.90",
        "pkb": "1:81:-3.87;1:104:4.90;1:105:-7.46;1:106:-1.05;1:109:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](COP(=O)([O-])[O-])O[C@@H]([C@@H]6O)n6c[n+](c9ccccc96)[Co-3]753(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indol-3-ylmethylcarbamodithiolate",
        "abstract_compound": null,
        "aliases": [
            "Name: indol-3-ylmethylcarbamodithiolate",
            "MetaCyc: CPD-21173"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H9N2S2",
        "id": "cpd34748",
        "inchikey": "BRFHLEGABAOFLT-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.322,
        "name": "indol-3-ylmethylcarbamodithiolate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:16.20;1:12:15.49;1:14:2.03",
        "pkb": "",
        "smiles": "S=C([S-])NCc1c[nH]c2ccccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-2-{[(3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-2-{[(3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione; 2',3'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone",
            "MetaCyc: CPD-14633"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H48O9",
        "id": "cpd34749",
        "inchikey": "XDCIOTHEPAPFRV-LIFZQOIMSA-N",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 576.726,
        "name": "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-13-hydroxy-2-{[(3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-14-methyl-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:14.78;1:36:13.12",
        "pkb": "1:33:-2.90;1:35:-4.97;1:36:-3.62;1:37:-3.64;1:38:-4.12;1:39:-5.51;1:41:-4.52",
        "smiles": "CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3-dimethyl-1-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3-dimethyl-1-butanol",
            "MetaCyc: CPD-20998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.09,
        "deltagerr": 0.49,
        "formula": "C6H14O",
        "id": "cpd34750",
        "inchikey": "DUXCSEISVMREAX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.176,
        "name": "3,3-dimethyl-1-butanol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:17.43",
        "pkb": "1:7:-1.73",
        "smiles": "CC(C)(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydrogeranylgeranyl bacteriochlorophyllide b",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydrogeranylgeranyl bacteriochlorophyllide b",
            "MetaCyc: CPD-18889"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C55H67MgN4O6",
        "id": "cpd34751",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 904.462,
        "name": "dihydrogeranylgeranyl bacteriochlorophyllide b",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.81;1:51:12.56",
        "pkb": "1:60:-7.67;1:61:-6.71;1:62:-8.30;1:63:-7.20",
        "smiles": "C/C=C1/C2=Cc3c(C)c4c5n3[Mg]36n7c(c(C)c(C(C)=O)c7C=C([C@@H]1C)N2~3)C=C1[C@@H](C)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CC/C=C(\\C)CCC=C(C)C)C(=C5[C@@H](C(=O)OC)C4=O)N1~6",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-3,20:6,18-diepoxypimara-7,15-dien-18-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-3,20:6,18-diepoxypimara-7,15-dien-18-one",
            "MetaCyc: CPD-16731"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H26O4",
        "id": "cpd34752",
        "inchikey": "SONPFFIKLYCKOY-NXJDOPPKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.423,
        "name": "3-hydroxy-3,20:6,18-diepoxypimara-7,15-dien-18-one",
        "notes": [
            "GC"
        ],
        "pka": "1:22:11.42",
        "pkb": "1:21:-7.20;1:22:-4.37;1:23:-4.35",
        "smiles": "C=C[C@]1(C)CCC2C(=CC3OC(=O)[C@]4(C)C3[C@]23CC[C@@]4(O)OC3)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxy-beta-L-fucose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxy-beta-L-fucose",
            "MetaCyc: CPD-15813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -23.82,
        "deltagerr": 0.37,
        "formula": "C6H12O4",
        "id": "cpd34753",
        "inchikey": "FDWRIIDFYSUTDP-OMMKOOBNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "2-deoxy-beta-L-fucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:12.31;1:9:13.25",
        "pkb": "1:7:-3.25;1:8:-3.95;1:9:-3.58;1:10:-4.35",
        "smiles": "C[C@@H]1O[C@H](O)C[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-alpha-D-muramoyl-L-alanine(1-)",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-alpha-D-muramoyl-L-alanine(1-); N-acetylmuramoyl-L-alaninate",
            "MetaCyc: CPD-15184"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -82.27,
        "deltagerr": 1.03,
        "formula": "C14H23N2O9",
        "id": "cpd34754",
        "inchikey": "ICMUIFDBEVJCQA-GFBFODDVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 363.344,
        "name": "N-acetyl-alpha-D-muramoyl-L-alanine(1-)",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:12.68;1:16:13.61;1:17:14.73;1:19:13.15;1:21:3.49;1:23:11.61",
        "pkb": "1:17:-2.98;1:18:-1.57;1:19:-3.64;1:23:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-ribose-1-[N-(phosphonomethyl)glycine] 5-triphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-ribose-1-[N-(phosphonomethyl)glycine] 5-triphosphate",
            "MetaCyc: CPD-19238"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -894.03,
        "deltagerr": 2.32,
        "formula": "C8H15NO18P4",
        "id": "cpd34755",
        "inchikey": "NCHGZIFMJYCSRJ-XVFCMESISA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 535.082,
        "name": "alpha-D-ribose-1-[N-(phosphonomethyl)glycine] 5-triphosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:2.85;1:13:12.38;1:15:-0.99;1:16:2.33;1:17:7.41;1:20:3.41;1:22:0.89",
        "pkb": "1:9:9.00;1:13:-3.96",
        "smiles": "O=C([O-])C[NH2+]CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "desmethyl-dehydro-dechlorogriseofulvin",
        "abstract_compound": null,
        "aliases": [
            "Name: desmethyl-dehydro-dechlorogriseofulvin",
            "MetaCyc: CPD-17799"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.57,
        "deltagerr": 3.8,
        "formula": "C16H14O6",
        "id": "cpd34756",
        "inchikey": "FDUZTVVNKDZMKG-INIZCTEOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 302.283,
        "name": "desmethyl-dehydro-dechlorogriseofulvin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:8.40",
        "pkb": "1:17:-9.84;1:18:-5.24;1:19:-8.71;1:20:-4.43;1:21:-4.95;1:22:-5.48",
        "smiles": "COC1=CC(=O)C=C(C)[C@]12Oc1cc(OC)cc(O)c1C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,9,11-trihydroxy-3,3-dimethyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,9,11-trihydroxy-3,3-dimethyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one; hyperxanthone E; pyrano[3,2-a]xanthen-12(1H)-one, 2,3-dihydro-5,9,11-trihydroxy-3,3-dimethyl-",
            "MetaCyc: CPD-14997"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -148.41,
        "deltagerr": 4.3,
        "formula": "C18H16O6",
        "id": "cpd34757",
        "inchikey": "JXBWMJZDYVJVIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.313,
        "name": "5,9,11-trihydroxy-3,3-dimethyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:7.41;1:20:9.22;1:21:8.10",
        "pkb": "1:19:-6.69;1:20:-5.38;1:21:-6.14;1:22:-8.00;1:23:-3.74;1:24:-4.99",
        "smiles": "CC1(C)CCc2c(c(O)cc3oc4cc(O)cc(O)c4c(=O)c23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-fructofuranose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-fructofuranose 1-phosphate; alpha-D-fructofuranose-1-P",
            "MetaCyc: CPD-16154"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -313.55,
        "deltagerr": 0.3,
        "formula": "C6H11O9P",
        "id": "cpd34758",
        "inchikey": "RHKKZBWRNHGJEZ-ZXXMMSQZSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "alpha-D-fructofuranose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.82;1:8:14.05;1:9:12.74;1:10:10.29;1:12:1.16;1:13:6.19",
        "pkb": "1:7:-2.98;1:8:-3.69;1:9:-4.03;1:10:-4.88;1:15:-4.42",
        "smiles": "O=P([O-])([O-])OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudo-conhydrine",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudo-conhydrine",
            "MetaCyc: CPD-14514"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -16.51,
        "deltagerr": 1.04,
        "formula": "C8H18NO",
        "id": "cpd34759",
        "inchikey": "BQSAUYXITCMAKS-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 144.236,
        "name": "pseudo-conhydrine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:14.89",
        "pkb": "1:9:9.98;1:10:-2.84",
        "smiles": "CCCC1CCC(O)C[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylserine (1-palmitoyl, 2-cis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (1-palmitoyl, 2-cis-vaccenoyl)",
            "MetaCyc: CPD-18365"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -395.27,
        "deltagerr": 2.96,
        "formula": "C40H75NO10P",
        "id": "cpd34760",
        "inchikey": "DHTAMDRFOGPYHA-WONIAIGBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 761.007,
        "name": "phosphatidylserine (1-palmitoyl, 2-cis-vaccenoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:44:1.47;1:47:2.18",
        "pkb": "1:41:9.38;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "harderoheme III",
        "abstract_compound": null,
        "aliases": [
            "Name: harderoheme III",
            "MetaCyc: CPD-21388"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H31FeN4O6",
        "id": "cpd34761",
        "inchikey": "WHUQBNXBFVNCIJ-RGGAHWMASA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 659.5,
        "name": "harderoheme III",
        "notes": [
            "GC"
        ],
        "pka": "1:41:4.22;1:42:3.27;1:45:3.74",
        "pkb": "",
        "smiles": "C=Cc1c(C)c2n3c1C=C1C(C)=C(CCC(=O)[O-])C4=[N+]1[Fe-2]31n3c(c(C)c(CCC(=O)[O-])c3=CC3=[N+]1C(=C2)C(C)=C3CCC(=O)[O-])=C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-hydroxycucurbitadienol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxycucurbitadienol",
            "MetaCyc: CPD-20417"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -15.92,
        "deltagerr": 9.48,
        "formula": "C30H50O2",
        "id": "cpd34762",
        "inchikey": "BXJMMHFVUAQJBV-WSZKGZBVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "11-hydroxycucurbitadienol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:19.41",
        "pkb": "1:31:-0.95;1:32:-0.08",
        "smiles": "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tabtoxinine-beta-lactam",
        "abstract_compound": null,
        "aliases": [
            "Name: tabtoxinine-beta-lactam",
            "MetaCyc: CPD-20754"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -40.25,
        "deltagerr": 0.87,
        "formula": "C7H12N2O4",
        "id": "cpd34763",
        "inchikey": "BSUXZTMOMIFYBF-FFWSUHOLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.183,
        "name": "tabtoxinine-beta-lactam",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:11.97;1:10:1.97;1:13:13.42",
        "pkb": "1:8:8.92;1:12:-7.31;1:13:-3.87",
        "smiles": "[NH3+][C@@H](CC[C@]1(O)CNC1=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-hydroxy-fusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-hydroxy-fusarin",
            "MetaCyc: CPD-18056"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -98.41,
        "deltagerr": 4.65,
        "formula": "C22H29NO6",
        "id": "cpd34764",
        "inchikey": "ASBKGJSDHSLXIL-AYKBXPPYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 403.474,
        "name": "20-hydroxy-fusarin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:10.27;1:24:15.95;1:25:16.86;1:28:11.67",
        "pkb": "1:24:-2.44;1:25:-1.98;1:26:-5.77;1:28:-4.03;1:29:-4.36",
        "smiles": "C/C=C(\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-diamino-2,4,6-trideoxy-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-diamino-2,4,6-trideoxy-D-glucopyranose; bacillosamine (pyranose form)",
            "MetaCyc: CPD-20923"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -111.55,
        "deltagerr": 1.49,
        "formula": "C6H16N2O3",
        "id": "cpd34765",
        "inchikey": "LEJHBBPEPOZERQ-RSVSWTKNSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 164.204,
        "name": "2,4-diamino-2,4,6-trideoxy-D-glucopyranose",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.89;1:10:11.76",
        "pkb": "1:7:8.76;1:8:6.95;1:9:-3.33;1:10:-4.22;1:11:-7.74",
        "smiles": "C[C@H]1OC(O)[C@H]([NH3+])[C@@H](O)[C@@H]1[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-diolein",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-diolein; 1,2-dioleoyl-DL-glycerol; 1,2-dioleoylglycerol; 9-octadecenoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester, (9Z,9'Z)-; dioleoyl-sn-glycerol; glycerol dioleate",
            "MetaCyc: CPD-15977"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 607.87,
        "deltagerr": 3.11,
        "formula": "C39H72O5",
        "id": "cpd34766",
        "inchikey": "AFSHUZFNMVJNKX-LLWMBOQKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 620.995,
        "name": "1,2-diolein",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:40:14.58",
        "pkb": "1:40:-2.98;1:41:-6.74;1:42:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl-CoA; (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA",
            "MetaCyc: CPD-17329"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -29.87,
        "deltagerr": 3.4,
        "formula": "C45H68N7O18P3S",
        "id": "cpd34767",
        "inchikey": "WSALICWLARPULC-GJYKHRJNSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1120.05,
        "name": "(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:9.86;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06",
        "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3beta-erythrodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3beta-erythrodiol; erythrodiol; olean-12-ene-3beta,28-diol",
            "MetaCyc: CPD-14499"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -38.55,
        "deltagerr": 12.68,
        "formula": "C30H50O2",
        "id": "cpd34768",
        "inchikey": "PSZDOEIIIJFCFE-OSQDELBUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 442.724,
        "name": "3beta-erythrodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:18.92;1:32:19.49",
        "pkb": "1:31:-1.28;1:32:-0.64",
        "smiles": "CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "13-hydroxymelleolide K",
        "abstract_compound": null,
        "aliases": [
            "Name: 13-hydroxymelleolide K",
            "MetaCyc: CPD-20197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -224.46,
        "deltagerr": 9.37,
        "formula": "C23H27ClO7",
        "id": "cpd34769",
        "inchikey": "YLRYEAULWVNKHX-ORDITMOKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.915,
        "name": "13-hydroxymelleolide K",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.02;1:27:7.21;1:29:14.11;1:30:12.76",
        "pkb": "1:25:-6.68;1:26:-4.30;1:27:-6.54;1:28:-7.37;1:29:-3.21;1:30:-3.77",
        "smiles": "Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "marnerol",
        "abstract_compound": null,
        "aliases": [
            "Name: marnerol",
            "MetaCyc: CPD-21326"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.39,
        "deltagerr": 3.1,
        "formula": "C30H52O",
        "id": "cpd34770",
        "inchikey": "AARUWLXSIZJQDK-OPEBEUCHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 428.74,
        "name": "marnerol",
        "notes": [
            "GC"
        ],
        "pka": "1:31:16.86",
        "pkb": "1:31:-1.99",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)[C@H](CCCO)C(=C(C)C)CC[C@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose; beta-D-mannopyranosyl-(1->4)-alpha-D-mannopyranose",
            "MetaCyc: CPD-16554"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.27,
        "deltagerr": 0.54,
        "formula": "C12H22O11",
        "id": "cpd34771",
        "inchikey": "GUBGYTABKSRVRQ-TYAPZPMWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:15.22;1:14:14.78;1:15:12.80;1:16:14.00;1:17:13.32;1:18:14.41;1:19:12.17;1:20:11.25",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.65;1:16:-3.68;1:17:-3.69;1:18:-3.94;1:19:-3.95;1:20:-4.39",
        "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-prolyl-trans-4-hydroxy-L-proline",
        "abstract_compound": null,
        "aliases": [
            "Name: L-prolyl-trans-4-hydroxy-L-proline",
            "MetaCyc: CPD-20360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 26.57,
        "deltagerr": 2.56,
        "formula": "C10H16N2O4",
        "id": "cpd34772",
        "inchikey": "ONPXCLZMBSJLSP-CSMHCCOUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.247,
        "name": "L-prolyl-trans-4-hydroxy-L-proline",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.83;1:16:3.54",
        "pkb": "1:11:9.82;1:13:-2.89;1:14:-3.81",
        "smiles": "O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl-Cobeta-cyanolcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl-Cobeta-cyanolcobamide",
            "MetaCyc: CPD-20869"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H84CoN12O15P",
        "id": "cpd34773",
        "inchikey": "GHROUBCZSSLQAX-NSXVPDJBSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1303.299,
        "name": "phenyl-Cobeta-cyanolcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:60:16.08;1:61:15.57;1:66:15.06;1:71:14.43;1:79:12.34;1:81:1.82",
        "pkb": "1:71:-2.98;1:75:-1.17;1:78:-0.55;1:79:-3.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@H](Oc8ccccc8)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C#N)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "echinocandin D",
        "abstract_compound": null,
        "aliases": [
            "Name: echinocandin D",
            "MetaCyc: CPD-17739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 458.54,
        "deltagerr": 6.44,
        "formula": "C52H81N7O13",
        "id": "cpd34774",
        "inchikey": "AWKGNDBMYLFLDS-ORVOSXBPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1012.251,
        "name": "echinocandin D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:54:13.20;1:55:12.27;1:56:11.84;1:57:11.39;1:61:14.96;1:62:9.50;1:64:14.44;1:66:13.93",
        "pkb": "1:61:-2.94;1:62:-5.96;1:64:-3.11;1:66:-3.21",
        "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H]1CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-beta-D-galactofuranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-beta-D-galactofuranoside; p-nitrophenyl-beta-D-galactofuranoside; pNPbetaGalf",
            "MetaCyc: CPD-20117"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO8",
        "id": "cpd34775",
        "inchikey": "RMQNVZDXEMOJCW-PZWNZHSQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 301.252,
        "name": "4-nitrophenyl-beta-D-galactofuranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.55;1:15:13.27;1:16:14.07;1:17:12.23",
        "pkb": "1:14:-2.97;1:15:-3.52;1:16:-3.69;1:17:-3.95;1:20:-5.39;1:21:-4.31",
        "smiles": "O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzalide A",
        "abstract_compound": null,
        "aliases": [
            "Name: oryzalide A",
            "MetaCyc: CPD-16665"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H28O4",
        "id": "cpd34776",
        "inchikey": "JEZFFKVMFCDTRK-SESIOFODSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.428,
        "name": "oryzalide A",
        "notes": [
            "GC"
        ],
        "pka": "1:21:11.80",
        "pkb": "1:20:-7.19;1:21:-4.20;1:23:-4.23",
        "smiles": "CC1(C)C(=O)O[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)OC13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "macabarterin",
        "abstract_compound": null,
        "aliases": [
            "Name: macabarterin",
            "MetaCyc: CPD-17771"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C46H37O32",
        "id": "cpd34777",
        "inchikey": "VISRMSOIXCRLBK-KEUKPHDASA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1102.787,
        "name": "macabarterin",
        "notes": [
            "GC"
        ],
        "pka": "1:50:12.37;1:51:9.60;1:53:8.23;1:54:14.07;1:55:8.73;1:56:11.75;1:57:7.09;1:58:7.78",
        "pkb": "1:50:-6.05;1:51:-6.11;1:53:-6.71;1:54:-6.73;1:55:-6.73;1:56:-5.55;1:57:-6.17;1:58:-6.17",
        "smiles": "O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c([O-])c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1[C@@]5(C[C@]6(O)OC[C@@H](O)[C@@H]6O[C@@H]5C(O)(O)C(O)(O)[C@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione; sulcotrione",
            "MetaCyc: CPD-19563"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C14H12ClO5S",
        "id": "cpd34778",
        "inchikey": "JUIICZZZJYCFTD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.767,
        "name": "2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione",
        "notes": [
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            "EQ"
        ],
        "pka": "1:1:16.17;1:13:6.90",
        "pkb": "1:16:-7.29;1:17:-9.00;1:18:-8.14",
        "smiles": "CS(=O)(=O)c1ccc(C(=O)[C-]2C(=O)CCCC2=O)c(Cl)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromo-3-(4-nitrophenyl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-bromo-3-(4-nitrophenyl)propanoate",
            "MetaCyc: CPD-21209"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H7BrNO4",
        "id": "cpd34779",
        "inchikey": "UOMCKHFTGNAYBX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.063,
        "name": "2-bromo-3-(4-nitrophenyl)propanoate",
        "notes": [
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        ],
        "pka": "1:13:2.51",
        "pkb": "",
        "smiles": "O=C([O-])C(Br)Cc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-corvol ether B",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-corvol ether B; (1S*,3R*,5aR*,6S*,8aR*)-3,6-dimethyl-1-(propan-2-yl)hexahydro-1H,3H-3,8a-methanocyclopenta[c]oxepine",
            "MetaCyc: CPD-20083"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd34780",
        "inchikey": "SWPWNLQMJDQTRD-DRWKLNATSA-N",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 222.37,
        "name": "(+)-corvol ether B",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:16:-4.19",
        "smiles": "CC(C)[C@@H]1O[C@]2(C)CC[C@@H]3[C@@H](C)CCC13C2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-[(E)-2-(methylamino)ethenyl]phenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-[(E)-2-(methylamino)ethenyl]phenol",
            "MetaCyc: CPD-16176"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 119.99,
        "deltagerr": 1.33,
        "formula": "C9H12NO",
        "id": "cpd34781",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 150.2,
        "name": "4-[(E)-2-(methylamino)ethenyl]phenol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:9.52",
        "pkb": "1:10:8.39;1:11:-5.95",
        "smiles": "C[NH2+]/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,2'S)-myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside",
        "abstract_compound": null,
        "aliases": [
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            "MetaCyc: CPD-17672"
        ],
        "charge": 0,
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        "formula": "C48H70O7",
        "id": "cpd34782",
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        "linked_compound": null,
        "mass": 759.077,
        "name": "(3R,2'S)-myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside",
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            "EQU"
        ],
        "pka": "1:49:18.91;1:50:12.95;1:51:14.28",
        "pkb": "1:49:-1.09;1:50:-3.68;1:51:-3.12;1:52:-3.66;1:53:-4.14;1:54:-4.57;1:55:-5.14",
        "smiles": "CO[C@@H]1C(C)OC(O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,8,9-trihydroxy-urolithin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,8,9-trihydroxy-urolithin; urolithin C",
            "MetaCyc: CPD-20709"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -124.47,
        "deltagerr": 2.85,
        "formula": "C13H8O5",
        "id": "cpd34783",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 244.203,
        "name": "3,8,9-trihydroxy-urolithin",
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        "pka": "1:14:7.97;1:15:11.28;1:16:7.27",
        "pkb": "1:14:-7.22;1:15:-6.42;1:16:-7.55;1:17:-7.05",
        "smiles": "O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "saframycin MX1",
        "abstract_compound": null,
        "aliases": [
            "Name: saframycin MX1",
            "MetaCyc: CPD-18037"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H39N4O9",
        "id": "cpd34784",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.648,
        "name": "saframycin MX1",
        "notes": [
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        ],
        "pka": "1:31:15.12;1:35:11.23;1:37:9.43;1:39:12.88",
        "pkb": "1:30:8.30;1:32:6.37;1:33:-2.29;1:35:-5.73;1:37:-5.62;1:38:-4.16;1:39:-3.73",
        "smiles": "COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)[NH3+])N1[C@@H](C2)[C@@H]2c3c(O)c(OC)c(C)c(O)c3[C@H](OC)[C@H]([C@@H]1O)N2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "acetyl-andilesin A",
        "abstract_compound": null,
        "aliases": [
            "Name: acetyl-andilesin A",
            "MetaCyc: CPD-17340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C27H34O7",
        "id": "cpd34785",
        "inchikey": "YSZFXAVEXUBSAP-YGDRGTHPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 470.561,
        "name": "acetyl-andilesin A",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:28:-6.92;1:29:-6.45;1:30:-7.34;1:31:-7.88",
        "smiles": "CC(=O)O[C@@H]1[C@@H]2C(=O)OC[C@@]23[C@]24CC[C@H]5C(C)(C)OC(=O)C=C[C@]5(C)[C@@H]2C[C@@]3(C)C(=O)[C@@]1(C)C4",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-dimethylimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-dimethylimidazole",
            "MetaCyc: CPD-19704"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 127.99,
        "deltagerr": 0.96,
        "formula": "C5H8N2",
        "id": "cpd34786",
        "inchikey": "BLHTXORQJNCSII-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 96.132,
        "name": "1,4-dimethylimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:6:6.44",
        "smiles": "Cc1cn(C)cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-glutamylanilide diol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-glutamylanilide diol; gamma-glutamylanilide diol",
            "MetaCyc: CPD-16454"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -11.88,
        "deltagerr": 2.55,
        "formula": "C11H16N2O5",
        "id": "cpd34787",
        "inchikey": "AVPVIAPNMXZVAE-JYPKXMCJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 256.258,
        "name": "N-glutamylanilide diol",
        "notes": [
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            "EQU"
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        "pka": "1:13:11.44;1:14:13.99;1:17:2.00;1:18:11.58",
        "pkb": "1:12:9.31;1:14:-3.59;1:15:-1.59;1:18:-4.14",
        "smiles": "[NH3+][C@@H](CCC(=O)NC1(O)C=CC=CC1O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-hydroxy-(11Z)-octadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hydroxy-(11Z)-octadecenoyl-CoA; (S)-3-hydroxy-11-cis-octadecenoyl-CoA; (S)-3-hydroxy-18:1-delta11-CoA",
            "MetaCyc: CPD-19159"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -143.04,
        "deltagerr": 2.6,
        "formula": "C39H64N7O18P3S",
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        "inchikey": "SCDXBWNPJAGEEK-KBOAXVDLSA-J",
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        "linked_compound": null,
        "mass": 1043.952,
        "name": "(S)-3-hydroxy-(11Z)-octadecenoyl-CoA",
        "notes": [
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            "EQU"
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        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CCCCCC/C=C\\CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Acarviosin",
        "abstract_compound": null,
        "aliases": [
            "Name: Acarviosin; acarviosin",
            "MetaCyc: CPD-17553"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -14.28,
        "deltagerr": 1.9,
        "formula": "C14H26NO8",
        "id": "cpd34789",
        "inchikey": "KFHKERRGDZTZQJ-HHHVGSORSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.353,
        "name": "Acarviosin",
        "notes": [
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        "pka": "1:16:15.44;1:17:12.24;1:18:13.77;1:19:14.30;1:20:14.88;1:21:12.93",
        "pkb": "1:15:7.03;1:16:-2.77;1:17:-3.47;1:18:-3.47;1:19:-3.51;1:20:-3.63;1:21:-3.93;1:22:-4.34",
        "smiles": "CO[C@H]1O[C@H](C)[C@@H]([NH2+][C@@H]2C=C(CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenylpropane",
        "abstract_compound": null,
        "aliases": [
            "Name: phenylpropane; propylbenzene",
            "MetaCyc: CPD-20037"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 149.4,
        "deltagerr": 0.66,
        "formula": "C9H12",
        "id": "cpd34790",
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        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 120.194,
        "name": "phenylpropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "arnamial",
        "abstract_compound": null,
        "aliases": [
            "Name: arnamial",
            "MetaCyc: CPD-20184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -105.01,
        "deltagerr": 4.16,
        "formula": "C24H29ClO5",
        "id": "cpd34791",
        "inchikey": "HTYGPZSURXEEQG-OGWDGIBJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.943,
        "name": "arnamial",
        "notes": [
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        "pka": "1:27:9.32",
        "pkb": "1:26:-5.69;1:27:-4.35;1:28:-7.29;1:29:-4.83",
        "smiles": "COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)C[C@@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-palustrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-palustrol",
            "MetaCyc: CPD-20254"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.22,
        "deltagerr": 4.32,
        "formula": "C15H26O",
        "id": "cpd34792",
        "inchikey": "QWRTXOOFEHOROQ-PEYUSLCASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "(-)-palustrol",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:16:-0.07",
        "smiles": "CC1CC[C@@]2(O)C(C)CC[C@@H]3[C@H](C12)C3(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-2,6-dideoxy-2-acetamidino-beta-L-galactose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-2,6-dideoxy-2-acetamidino-beta-L-galactose; UDP-L-FucNAm",
            "MetaCyc: CPD-15670"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -684.87,
        "deltagerr": 3.41,
        "formula": "C17H27N4O15P2",
        "id": "cpd34793",
        "inchikey": "UXKJBHSGCBKJOM-NAGKVERXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.366,
        "name": "UDP-2,6-dideoxy-2-acetamidino-beta-L-galactose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:9.64;1:23:13.94;1:24:13.09;1:25:14.57;1:26:12.46;1:29:3.17;1:31:1.72",
        "pkb": "1:18:10.61;1:23:-3.60;1:24:-3.66;1:25:-3.52;1:26:-3.79",
        "smiles": "CC(=[NH2+])N[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl propanoate",
            "MetaCyc: CPD-15782"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 0.83,
        "deltagerr": 0.48,
        "formula": "C4H8O2",
        "id": "cpd34794",
        "inchikey": "RJUFJBKOKNCXHH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 88.106,
        "name": "methyl propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-7.02",
        "smiles": "CCC(=O)OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-mercapto-3-methylbutyl formate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-mercapto-3-methylbutyl formate; 3-methyl-3-sulfanylbutyl formate",
            "MetaCyc: CPD-21348"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.28,
        "deltagerr": 0.87,
        "formula": "C6H12O2S",
        "id": "cpd34795",
        "inchikey": "VTAPYUYITKYXJB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.22,
        "name": "3-mercapto-3-methylbutyl formate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:9:9.97",
        "pkb": "1:7:-6.82",
        "smiles": "CC(C)(S)CCOC=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13R)-edaxadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: (13R)-edaxadiene; (13R)-isotuberculosinol; (13R)-nosyberkol",
            "MetaCyc: CPD-15047"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.94,
        "deltagerr": 1.95,
        "formula": "C20H34O",
        "id": "cpd34796",
        "inchikey": "TXBORCBWDUAHAC-MFHCWRBVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "(13R)-edaxadiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.20",
        "pkb": "1:21:-1.40",
        "smiles": "C=C[C@](C)(O)CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4'-dimethylkaempferol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4'-dimethylkaempferol; kaempferol 3,4'-dimethyl ether",
            "MetaCyc: CPD-14952"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -108.3,
        "deltagerr": 2.68,
        "formula": "C17H13O6",
        "id": "cpd34797",
        "inchikey": "RJCJVIFSIXKSAH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.294,
        "name": "3,4'-dimethylkaempferol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.38;1:19:7.98",
        "pkb": "1:18:-7.70;1:19:-6.40;1:20:-9.88;1:21:-4.55;1:22:-5.16;1:23:-6.69",
        "smiles": "COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromoethanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-bromoethanesulfonate",
            "MetaCyc: CPD-19053"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C2H4BrO3S",
        "id": "cpd34798",
        "inchikey": "OQFSYHWITGFERZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 188.016,
        "name": "2-bromoethanesulfonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:4:-1.70",
        "pkb": "",
        "smiles": "O=S(=O)([O-])CCBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4',5,7-trihydroxy-3',8-dimethoxyflavonol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4',5,7-trihydroxy-3',8-dimethoxyflavonol; gossypetin 3',8-dimethyl ether; limocitrin",
            "MetaCyc: CPD-16777"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -187.26,
        "deltagerr": 2.98,
        "formula": "C17H13O8",
        "id": "cpd34799",
        "inchikey": "IBXCKSUZOFKGSB-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.285,
        "name": "4',5,7-trihydroxy-3',8-dimethoxyflavonol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:9.08;1:19:8.29;1:20:6.90;1:22:10.56",
        "pkb": "1:18:-5.55;1:19:-6.32;1:20:-6.85;1:21:-8.91;1:22:-3.99;1:23:-4.57;1:24:-5.10;1:25:-5.71",
        "smiles": "COc1cc(-c2oc3c(OC)c([O-])cc(O)c3c(=O)c2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "proto-zwittermicin A",
        "abstract_compound": null,
        "aliases": [
            "Name: proto-zwittermicin A",
            "MetaCyc: CPD-18258"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H36N8O11R",
        "id": "cpd34800",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "proto-zwittermicin A",
        "notes": [
            "GC"
        ],
        "pka": "1:25:11.92;1:26:11.42;1:27:12.40;1:30:14.50;1:31:15.04;1:33:13.99;1:34:13.03",
        "pkb": "1:21:8.45;1:30:-3.05;1:31:-3.05;1:33:-3.53;1:34:-4.04",
        "smiles": "*CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "scalarane-17alpha-19-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: scalarane-17alpha-19-diol",
            "MetaCyc: CPD-16979"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.35,
        "deltagerr": 9.71,
        "formula": "C25H44O2",
        "id": "cpd34801",
        "inchikey": "VZNYYJUVKNBHLF-NTHWTESCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.621,
        "name": "scalarane-17alpha-19-diol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:15.55;1:27:14.62",
        "pkb": "1:26:-2.64;1:27:-2.93",
        "smiles": "CC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "17-methyloctadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 17-methyloctadecanoate; 17-methylstearate; isononadecanoate",
            "MetaCyc: CPD-20397"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 304.16,
        "deltagerr": 1.48,
        "formula": "C19H37O2",
        "id": "cpd34802",
        "inchikey": "YETXGSGCWODRAA-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.5,
        "name": "17-methyloctadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:4.95",
        "pkb": "",
        "smiles": "CC(C)CCCCCCCCCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ipsenone",
        "abstract_compound": null,
        "aliases": [
            "Name: ipsenone",
            "MetaCyc: CPD-15928"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 172.56,
        "deltagerr": 0.99,
        "formula": "C10H16O",
        "id": "cpd34803",
        "inchikey": "IAUTWQNZPYUFQE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.236,
        "name": "ipsenone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.55",
        "pkb": "1:11:-7.44",
        "smiles": "C=CC(=C)CC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-octose 8-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-octose 8-phosphate",
            "MetaCyc: CPD-17015"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -346.8,
        "deltagerr": 0.38,
        "formula": "C8H15O11P",
        "id": "cpd34804",
        "inchikey": "GFOXCVINSMGWST-RIVGTQPSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.174,
        "name": "aldehydo-octose 8-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:12.14;1:11:15.49;1:12:14.79;1:13:12.74;1:14:13.36;1:15:14.07;1:16:1.49;1:18:6.52",
        "pkb": "1:10:-3.89;1:11:-3.54;1:12:-3.68;1:13:-3.64;1:14:-3.65;1:15:-3.65",
        "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "actinomycin C3",
        "abstract_compound": null,
        "aliases": [
            "Name: actinomycin C3",
            "MetaCyc: CPD-18446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C64H90N12O16",
        "id": "cpd34805",
        "inchikey": "OWKMYPSDYWQMIY-OWHAZWHLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1283.486,
        "name": "actinomycin C3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:67:11.13;1:68:10.54;1:69:13.97;1:70:12.13",
        "pkb": "1:80:-1.91;1:81:-1.09",
        "smiles": "CCC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monocyclic sesterterpenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: monocyclic sesterterpenediol",
            "MetaCyc: CPD-16982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 440.65,
        "deltagerr": 2.88,
        "formula": "C25H44O2",
        "id": "cpd34806",
        "inchikey": "QUPQWMJLAYCBOI-VHJBELJQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.621,
        "name": "monocyclic sesterterpenediol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:26:16.33",
        "pkb": "1:26:-2.22;1:27:-0.43",
        "smiles": "C/C(=C\\CO)CC/C=C(\\C)CC/C=C(\\C)CC[C@H]1C(C)(C)CCC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-{6[(2amino-2-carboxyethyl)-sulfanyl]1-hydroxycyclohex-2-en1yl}-acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-{6[(2amino-2-carboxyethyl)-sulfanyl]1-hydroxycyclohex-2-en1yl}-acetate; hawkinsin",
            "MetaCyc: CPD66-101"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -59.39,
        "deltagerr": 2.09,
        "formula": "C11H16NO6S",
        "id": "cpd34807",
        "inchikey": "SPXVLTDISXZSFM-UQDZGUCUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.31,
        "name": "2-{6[(2amino-2-carboxyethyl)-sulfanyl]1-hydroxycyclohex-2-en1yl}-acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.91;1:14:4.21;1:16:1.94;1:18:13.81",
        "pkb": "1:12:9.13;1:13:-2.87;1:18:-3.43",
        "smiles": "[NH3+][C@@H](CSC1CC(O)C=CC1(O)CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-cis-beta-apo-12'-carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-cis-beta-apo-12'-carotenal",
            "MetaCyc: CPD-21223"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.64,
        "deltagerr": 3.77,
        "formula": "C25H34O",
        "id": "cpd34808",
        "inchikey": "BQTOMHXDSCUCFR-OCYQXVCPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 350.543,
        "name": "9-cis-beta-apo-12'-carotenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:26:-4.16",
        "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(/C)C=O)C(C)(C)CCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z,8Z,14Z)-(10R,11R,12S)-10-hydroxy-11,12-epoxyicosa-5,8,14-trienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z,8Z,14Z)-(10R,11R,12S)-10-hydroxy-11,12-epoxyicosa-5,8,14-trienoate; (5Z,8Z,14Z)-(11R,12S)-11,12-epoxy-10-hydroxyeicosa-5,8,14-trienoate; hepoxilin B3",
            "MetaCyc: CPD-16171"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 237.83,
        "deltagerr": 1.85,
        "formula": "C20H31O4",
        "id": "cpd34809",
        "inchikey": "DWNBPRRXEVJMPO-PNMSFAEXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.462,
        "name": "(5Z,8Z,14Z)-(10R,11R,12S)-10-hydroxy-11,12-epoxyicosa-5,8,14-trienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:13.75;1:23:4.82",
        "pkb": "1:21:-3.35;1:24:-4.23",
        "smiles": "CCCCC/C=C\\C[C@@H]1O[C@@H]1[C@H](O)/C=C\\C/C=C\\CCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one; 2-hydroxychalcone",
            "MetaCyc: CPD-16998"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 125.04,
        "deltagerr": 1.32,
        "formula": "C15H12O2",
        "id": "cpd34810",
        "inchikey": "UDOOPSJCRMKSGL-ZHACJKMWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.259,
        "name": "(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:8.86",
        "pkb": "1:16:-6.44;1:17:-7.31",
        "smiles": "O=C(/C=C/c1ccccc1O)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-butyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-butyl phosphate; butyl diacid phosphate; butyl dihydrogen phosphate; mono-n-butylphosphoric acid; monobutyl phosphate; n-butylphosphate",
            "MetaCyc: CPD-16878"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -153.6,
        "deltagerr": 0.38,
        "formula": "C4H9O4P",
        "id": "cpd34811",
        "inchikey": "BNMJSBUIDQYHIN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.086,
        "name": "1-butyl phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:1.81;1:7:6.83",
        "pkb": "",
        "smiles": "CCCCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melleolide L",
        "abstract_compound": null,
        "aliases": [
            "Name: melleolide L",
            "MetaCyc: CPD-20177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -216.31,
        "deltagerr": 6.6,
        "formula": "C23H27ClO7",
        "id": "cpd34812",
        "inchikey": "QXPGYRDUXBYJHG-NDVLAHOZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.915,
        "name": "melleolide L",
        "notes": [
            "GC"
        ],
        "pka": "1:26:10.02;1:27:7.21;1:28:14.48;1:30:12.78",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(4-nitrobenzyl)-glutatione",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(4-nitrobenzyl)-glutatione",
            "MetaCyc: CPD-21162"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H21N4O8S",
        "id": "cpd34813",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 441.435,
        "name": "S-(4-nitrobenzyl)-glutatione",
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        ],
        "pka": "1:19:14.22;1:20:11.97;1:24:3.55;1:27:1.81",
        "pkb": "1:18:9.31;1:22:-1.83",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melleolide K",
        "abstract_compound": null,
        "aliases": [
            "Name: melleolide K",
            "MetaCyc: CPD-20175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -176.47,
        "deltagerr": 6.6,
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        "id": "cpd34814",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 434.916,
        "name": "melleolide K",
        "notes": [
            "GC"
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        "pka": "1:26:10.02;1:27:7.21;1:29:12.80",
        "pkb": "1:25:-5.91;1:26:-4.30;1:27:-6.54;1:28:-7.13;1:29:-3.76",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(2-methyladen-7-yl)]-Cobeta-cyanolcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(2-methyladen-7-yl)]-Cobeta-cyanolcobamide; factor A; pseudovitamin B12d",
            "MetaCyc: CPD-20859"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H85CoN17O14P",
        "id": "cpd34815",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1358.341,
        "name": "Coalpha-[alpha-(2-methyladen-7-yl)]-Cobeta-cyanolcobamide",
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            "GC"
        ],
        "pka": "1:60:16.07;1:61:15.56;1:67:15.07;1:76:14.43;1:84:12.58;1:86:1.82",
        "pkb": "1:69:-0.38;1:76:-2.98;1:83:-1.00;1:84:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@]6(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9nc(C)nc(N)c96)[Co-3]753(C#N)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "myxovirescin A",
        "abstract_compound": null,
        "aliases": [
            "Name: myxovirescin A",
            "MetaCyc: CPD-21473"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -191.09,
        "deltagerr": 2.3,
        "formula": "C35H61NO8",
        "id": "cpd34816",
        "inchikey": "VQWNGCSUNKJFLW-CLEPEUEQSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 623.869,
        "name": "myxovirescin A",
        "notes": [
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        "pka": "1:36:14.33;1:38:14.88;1:39:13.69;1:40:15.55",
        "pkb": "1:38:-2.89;1:39:-3.15;1:40:-3.18;1:41:-5.81;1:42:-8.29;1:43:-4.12",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranosyl-(1&harr,2)-beta-D-fructofuranoside 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranosyl-(1&harr,2)-beta-D-fructofuranoside 6-phosphate; beta-D-fructofuranosyl-(2&harr,1)-alpha-D-glucopyranoside 6-phosphate; sucrose 6G-phosphate",
            "MetaCyc: CPD-15716"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -590.15,
        "deltagerr": 2.73,
        "formula": "C12H21O14P",
        "id": "cpd34817",
        "inchikey": "WQQSIXKPRAUZJL-PUVWEJBASA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 420.263,
        "name": "alpha-D-glucopyranosyl-(1&harr,2)-beta-D-fructofuranoside 6-phosphate",
        "notes": [
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        "pka": "1:14:13.56;1:15:13.06;1:16:14.06;1:17:14.82;1:18:12.40;1:19:11.84;1:20:1.22;1:22:6.25",
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        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4E)-9,11-dihydroxy-4-methyl-triacont-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4E)-9,11-dihydroxy-4-methyl-triacont-4-en-3-one; C31-phthiodiolenone A",
            "MetaCyc: CPD-18636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 539.45,
        "deltagerr": 2.41,
        "formula": "C31H60O3",
        "id": "cpd34818",
        "inchikey": "FSFSAWWYMXMNNZ-CHDJCBDRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 480.813,
        "name": "(4E)-9,11-dihydroxy-4-methyl-triacont-4-en-3-one",
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            "EQ",
            "EQU"
        ],
        "pka": "1:32:15.58;1:33:14.88",
        "pkb": "1:32:-2.72;1:33:-2.72;1:34:-4.58",
        "smiles": "CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(\\C)C(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-acetyl-4'-O-demethylpapaveroxine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-acetyl-4'-O-demethylpapaveroxine",
            "MetaCyc: CPD-14831"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -164.77,
        "deltagerr": 3.73,
        "formula": "C23H26NO8",
        "id": "cpd34819",
        "inchikey": "XKBBRFAPWMBHPG-LCQOSCCDSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.452,
        "name": "3-O-acetyl-4'-O-demethylpapaveroxine",
        "notes": [
            "GC"
        ],
        "pka": "1:27:9.08",
        "pkb": "1:24:7.39;1:25:-7.86;1:26:-7.28;1:27:-5.46;1:28:-4.73;1:29:-5.22;1:30:-5.65;1:31:-6.20",
        "smiles": "COc1ccc(C(OC(C)=O)[C@H]2c3c(cc4c(c3O)OCO4)CC[NH+]2C)c(C=O)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-delta4,6-7-deoxy-chenodeoxycholoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-delta4,6-7-deoxy-chenodeoxycholoyl-CoA; 3-oxochol-4,6-dien-24-oyl-CoA",
            "MetaCyc: CPD-18821"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -755.26,
        "deltagerr": 7.99,
        "formula": "C45H64N7O18P3S",
        "id": "cpd34820",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 1116.018,
        "name": "3-oxo-delta4,6-7-deoxy-chenodeoxycholoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:56:12.61;1:59:0.92;1:61:5.94;1:62:0.83;1:64:3.27",
        "pkb": "1:49:4.89;1:50:-7.46;1:51:-1.06;1:56:-3.87",
        "smiles": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-hydroxy-13-14 epoxy-prefusarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-hydroxy-13-14 epoxy-prefusarin",
            "MetaCyc: CPD-18060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.24,
        "deltagerr": 4.62,
        "formula": "C22H29NO5",
        "id": "cpd34821",
        "inchikey": "JRILNOGTDDRWKP-LXBAPMGGSA-N",
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        "linked_compound": null,
        "mass": 387.475,
        "name": "20-hydroxy-13-14 epoxy-prefusarin",
        "notes": [
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        "pka": "1:23:11.72;1:24:15.94;1:25:16.86",
        "pkb": "1:24:-2.40;1:25:-1.98;1:26:-5.76;1:28:-4.34",
        "smiles": "C/C=C(\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)[C@]12O[C@H]1[C@@H](CCO)NC2=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "keto-D-fructose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-D-fructose 1-phosphate",
            "MetaCyc: CPD-15970"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -312.84,
        "deltagerr": 0.29,
        "formula": "C6H11O9P",
        "id": "cpd34822",
        "inchikey": "ZKLLSNQJRLJIGT-UYFOZJQFSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "keto-D-fructose 1-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
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        "pka": "1:2:16.62;1:7:15.72;1:8:13.36;1:10:14.64;1:11:12.17;1:12:1.18;1:14:6.21",
        "pkb": "1:7:-2.97;1:8:-3.52;1:10:-3.68;1:11:-3.99",
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-evernitrose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-evernitrose",
            "MetaCyc: CPD-16430"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C8H15NO5",
        "id": "cpd34823",
        "inchikey": "GKZOPUJKVPZFRV-XAMCCFCMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "beta-L-evernitrose",
        "notes": [
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        "pka": "1:10:12.37",
        "pkb": "1:10:-3.95;1:13:-3.94;1:14:-4.61",
        "smiles": "CO[C@H]1[C@H](C)O[C@H](O)C[C@]1(C)[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apo-13-zeta-carotenone",
        "abstract_compound": null,
        "aliases": [
            "Name: apo-13-zeta-carotenone",
            "MetaCyc: CPD-21203"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 64.56,
        "deltagerr": 1.88,
        "formula": "C18H28O",
        "id": "cpd34824",
        "inchikey": "HGFAGNRYCRACAH-WWESEOGYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.419,
        "name": "apo-13-zeta-carotenone",
        "notes": [
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        "pka": "1:5:19.73",
        "pkb": "1:19:-4.55",
        "smiles": "CC(=O)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxynorephedrine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxynorephedrine; metaraminol; p-hydroxynorephedrine",
            "MetaCyc: CPD-20955"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -49.12,
        "deltagerr": 0.96,
        "formula": "C9H14NO2",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 168.215,
        "name": "4-hydroxynorephedrine",
        "notes": [
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        "pka": "1:11:9.74;1:12:14.04",
        "pkb": "1:10:9.13;1:11:-5.96;1:12:-3.28",
        "smiles": "CC([NH3+])[C@H](O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-O-phytanyl-sn-glycero-1-phosphoserine",
        "abstract_compound": null,
        "aliases": [
            "Name: saturated archaetidylserine",
            "MetaCyc: CPD-15257"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -314.95,
        "deltagerr": 3.04,
        "formula": "C46H93NO8P",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 819.216,
        "name": "2,3-O-phytanyl-sn-glycero-1-phosphoserine",
        "notes": [
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        "pka": "1:48:1.44;1:50:2.16",
        "pkb": "1:47:9.38;1:52:-3.86;1:53:-4.50",
        "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-JA-ACC",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-JA-ACC; (-)-jasmonate-ACC; (-)-jasmonic acid ACC conjugate; (-)-jasmonoyl-1-aminocyclopropane-1 carboxylate; (-)-jasmonyl-1-aminocyclopropane-1 carboxylate; (-)-jasmonyl-1-aminocyclopropane-1 carboxylic acid; (-)-jasmonyl-1-aminocyclopropanecarboxylate",
            "MetaCyc: CPD-19728"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -74.62,
        "deltagerr": 2.15,
        "formula": "C16H22NO4",
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        "inchikey": "TVRBFBSVUYCAKT-OPVGQWETSA-M",
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        "linked_compound": null,
        "mass": 292.354,
        "name": "(-)-JA-ACC",
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        "smiles": "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)NC1(C(=O)[O-])CC1",
        "source": "Primary Database"
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    {
        "abbreviation": "terpendole B",
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        "aliases": [
            "Name: terpendole B",
            "MetaCyc: CPD-17195"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "linked_compound": null,
        "mass": 421.578,
        "name": "terpendole B",
        "notes": [
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        "pka": "1:28:16.86;1:29:14.32",
        "pkb": "1:29:-3.10;1:30:-3.93;1:31:-4.58",
        "smiles": "CC(C)(O)[C@@H]1CC2OC23C2CC[C@H]4Cc5c([nH]c6ccccc56)[C@]4(C)[C@@]2(C)CC[C@@H]3O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxymethylcytidine 5'-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxymethylcytidine 5'-phosphate",
            "MetaCyc: CPD-17143"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -227.22,
        "deltagerr": 0.93,
        "formula": "C10H14N3O9P",
        "id": "cpd34829",
        "inchikey": "KPUOHXMVCZBWQC-JXOAFFINSA-L",
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        "linked_compound": null,
        "mass": 351.209,
        "name": "5-hydroxymethylcytidine 5'-phosphate",
        "notes": [
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        "pka": "1:11:19.21;1:14:15.02;1:15:13.98;1:16:12.56;1:18:1.16;1:20:6.25",
        "pkb": "1:12:3.92;1:14:-2.81;1:15:-3.66;1:16:-3.79;1:22:-4.79",
        "smiles": "Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethenamine",
        "abstract_compound": null,
        "aliases": [
            "Name: ethenamine",
            "MetaCyc: CPD-16815"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 67.34,
        "deltagerr": 0.49,
        "formula": "C2H6N",
        "id": "cpd34830",
        "inchikey": "UYMKPFRHYYNDTL-UHFFFAOYSA-O",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 44.076,
        "name": "ethenamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:3:7.05",
        "smiles": "C=C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mupirocin C1",
        "abstract_compound": null,
        "aliases": [
            "Name: mupirocin C1",
            "MetaCyc: CPD-21463"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -248.39,
        "deltagerr": 2.91,
        "formula": "C26H39O9",
        "id": "cpd34831",
        "inchikey": "SMGOYHNDUBAFDK-DHBREQTESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 495.589,
        "name": "mupirocin C1",
        "notes": [
            "GC"
        ],
        "pka": "1:27:15.19;1:29:4.83;1:31:8.17",
        "pkb": "1:27:-2.71;1:30:-6.80;1:31:-4.16;1:32:-8.30;1:34:-4.52;1:35:-3.92",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OCC(CC2OC2[C@@H](C)[C@H](C)O)=C(O)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(2-aminophenyl)decane-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(2-aminophenyl)decane-1,3-dione",
            "MetaCyc: CPD-19115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 208.88,
        "deltagerr": 1.53,
        "formula": "C16H23NO2",
        "id": "cpd34832",
        "inchikey": "ZJDQJGJPYGJSGW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.363,
        "name": "1-(2-aminophenyl)decane-1,3-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:9.17",
        "pkb": "1:17:2.49;1:18:-7.55;1:19:-9.95",
        "smiles": "CCCCCCCC(=O)CC(=O)c1ccccc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-3-penten-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-3-penten-2-one",
            "MetaCyc: CPD-16989"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 66.5,
        "deltagerr": 0.5,
        "formula": "C5H8O",
        "id": "cpd34833",
        "inchikey": "LABTWGUMFABVFG-ONEGZZNKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 84.118,
        "name": "(E)-3-penten-2-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:19.86",
        "pkb": "1:6:-4.45",
        "smiles": "C/C=C/C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,3'-dimethylquercetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,3'-dimethylquercetin; quercetin 3,3'-dimethyl ether",
            "MetaCyc: CPD-14946"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -147.78,
        "deltagerr": 2.81,
        "formula": "C17H13O7",
        "id": "cpd34834",
        "inchikey": "FMEHGPQTMOPUGM-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 330.293,
        "name": "3,3'-dimethylquercetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:18:6.38;1:19:9.07;1:20:7.94",
        "pkb": "1:18:-7.70;1:19:-5.55;1:20:-6.40;1:21:-9.88;1:22:-4.58;1:23:-5.19;1:24:-6.68",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2OC)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11a-hydroxytetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 11a-hydroxytetracycline",
            "MetaCyc: CPD-19252"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -258.57,
        "deltagerr": 6.77,
        "formula": "C22H24N2O9",
        "id": "cpd34835",
        "inchikey": "FWVRSACGGAUWNP-BWOONYPSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 460.44,
        "name": "11a-hydroxytetracycline",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:23:15.60;1:25:8.67;1:26:3.17;1:31:13.97;1:32:11.36;1:33:10.66",
        "pkb": "1:24:8.06;1:25:-5.63;1:26:-6.50;1:29:-1.86;1:31:-3.35;1:32:-4.57;1:33:-4.60",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(2-Hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(2-Hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride; hydroxythiamine; oxythiamine",
            "MetaCyc: CPD-15776"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 8.64,
        "deltagerr": 2.55,
        "formula": "C12H16N3O2S",
        "id": "cpd34836",
        "inchikey": "SRDGSXVLAVRBLU-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.337,
        "name": "5-(2-Hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:7:19.46;1:16:15.50;1:17:11.65",
        "pkb": "1:13:0.61;1:14:-4.42;1:16:-2.58;1:17:-5.40",
        "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(O)n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-2-oxopropyl 7-methyl-3-oxooctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-2-oxopropyl 7-methyl-3-oxooctanoate",
            "MetaCyc: CPD-19938"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -166.1,
        "deltagerr": 0.82,
        "formula": "C12H20O5",
        "id": "cpd34837",
        "inchikey": "NCSDSLHJPVQFTO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.287,
        "name": "3-hydroxy-2-oxopropyl 7-methyl-3-oxooctanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:6:10.04;1:8:16.86;1:13:13.80",
        "pkb": "1:13:-3.32;1:14:-7.81;1:15:-8.59;1:16:-6.98",
        "smiles": "CC(C)CCCC(=O)CC(=O)OCC(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol",
            "MetaCyc: CPD-18177"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 249.05,
        "deltagerr": 1.56,
        "formula": "C15H26O2",
        "id": "cpd34838",
        "inchikey": "FLIKBVTXNBEPQQ-RDUMTQBOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.369,
        "name": "(2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:16.16;1:17:16.82",
        "pkb": "1:16:-2.22;1:17:-2.08",
        "smiles": "C/C(=C\\CC/C(C)=C/CC/C(C)=C/CO)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylanthraniloyl-beta-D-glucopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylanthraniloyl-beta-D-glucopyranose; N-methylanthraniloyl-beta-D-glucose; N-methylanthraniloyl-beta-D-glucoside",
            "MetaCyc: CPD-16600"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -22.6,
        "deltagerr": 1.0,
        "formula": "C14H19NO7",
        "id": "cpd34839",
        "inchikey": "DHAAXWJKELUANO-DIACKHNESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 313.307,
        "name": "N-methylanthraniloyl-beta-D-glucopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:19.52;1:16:15.03;1:17:13.19;1:18:14.42;1:19:12.20",
        "pkb": "1:15:2.10;1:16:-2.98;1:17:-3.65;1:18:-3.68;1:19:-3.96;1:20:-8.08;1:21:-4.45",
        "smiles": "CNc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isotrichodermin",
        "abstract_compound": null,
        "aliases": [
            "Name: isotrichodermin",
            "MetaCyc: CPD-18409"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H24O4",
        "id": "cpd34840",
        "inchikey": "OZXJPPYWZVBMGW-WIAGQQCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 292.374,
        "name": "isotrichodermin",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:18:-7.02;1:19:-3.93;1:21:-4.57",
        "smiles": "CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C=C(C)CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E)-2-(acetamidomethylene)succinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E)-2-(acetamidomethylene)succinate; E-2-(acetamidomethylene)succinate; E-2-(acetamidomethylidene)succinate",
            "MetaCyc: CPD-21225"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -173.48,
        "deltagerr": 0.87,
        "formula": "C7H7NO5",
        "id": "cpd34841",
        "inchikey": "CPBSBMPDIRRVGP-HWKANZROSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.136,
        "name": "(2E)-2-(acetamidomethylene)succinate",
        "notes": [
            "GC"
        ],
        "pka": "1:8:14.15;1:10:4.12;1:12:3.09",
        "pkb": "1:9:-5.47",
        "smiles": "CC(=O)N/C=C(\\CC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6,8,10,12,14-heptamethyl-triacontanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6,8,10,12,14-heptamethyl-triacontanoyl-CoA; C37-phthioceranyl-CoA",
            "MetaCyc: CPD-18596"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 302.02,
        "deltagerr": 3.96,
        "formula": "C58H104N7O17P3S",
        "id": "cpd34842",
        "inchikey": "VIPSJCWVUJJCJS-VJJNIQGZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1296.478,
        "name": "2,4,6,8,10,12,14-heptamethyl-triacontanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:67:12.61;1:71:0.92;1:73:5.94;1:74:0.83;1:76:3.27",
        "pkb": "1:62:4.89;1:63:-7.46;1:64:-1.06;1:67:-3.87",
        "smiles": "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "deoxynortryptoquialanone",
        "abstract_compound": null,
        "aliases": [
            "Name: deoxynortryptoquialanone; deoxytryptoquialanone",
            "MetaCyc: CPD-17886"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -52.45,
        "deltagerr": 4.61,
        "formula": "C25H22N4O5",
        "id": "cpd34843",
        "inchikey": "BJECLNQPLFRMKX-KPCPBYSCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 458.473,
        "name": "deoxynortryptoquialanone",
        "notes": [
            "GC"
        ],
        "pka": "1:1:19.23",
        "pkb": "1:26:2.81;1:27:3.97;1:32:-7.94;1:33:-6.13",
        "smiles": "CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudomonoyl-CoA C",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudomonoyl-CoA C",
            "MetaCyc: CPD-18981"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -928.08,
        "deltagerr": 4.53,
        "formula": "C47H74N7O23P3S",
        "id": "cpd34844",
        "inchikey": "RTZDOFHFRVAJGR-IYGJNVRZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1230.116,
        "name": "pseudomonoyl-CoA C",
        "notes": [
            "GC"
        ],
        "pka": "1:61:12.61;1:64:0.92;1:66:5.94;1:67:0.83;1:69:3.27",
        "pkb": "1:51:4.89;1:52:-7.46;1:53:-1.06;1:61:-3.87",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(L-threo-1,2-dihydroxypropyl)-pterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(L-threo-1,2-dihydroxypropyl)-pterin; ciliapterin",
            "MetaCyc: CPD-15311"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -39.87,
        "deltagerr": 2.82,
        "formula": "C9H11N5O3",
        "id": "cpd34845",
        "inchikey": "LHQIJBMDNUYRAM-BBIVZNJYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 237.218,
        "name": "6-(L-threo-1,2-dihydroxypropyl)-pterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:9.99;1:15:15.11;1:16:12.63",
        "pkb": "1:10:-5.43;1:12:-6.90;1:13:-0.66;1:15:-3.15;1:16:-3.86",
        "smiles": "C[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2Z)-2-hydroxypent-2-enedioyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2Z)-2-hydroxypent-2-enedioyl-CoA",
            "MetaCyc: CPD-16851"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -538.74,
        "deltagerr": 1.93,
        "formula": "C26H35N7O20P3S",
        "id": "cpd34846",
        "inchikey": "DHASOLOCEUYSAS-QPLPROHXSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 890.579,
        "name": "(2Z)-2-hydroxypent-2-enedioyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:10.22;1:37:3.98;1:42:0.92;1:44:5.94;1:45:0.82;1:47:3.19",
        "pkb": "1:30:4.93;1:31:-3.39;1:34:-2.74",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(O)=C/CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cis-4-hydroxy-D-proline betaine",
        "abstract_compound": null,
        "aliases": [
            "Name: cis-4-hydroxy-D-proline betaine; cis-hydroxyproline betaine",
            "MetaCyc: CPD-17184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13NO3",
        "id": "cpd34847",
        "inchikey": "MUNWAHDYFVYIKH-PHDIDXHHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 159.185,
        "name": "cis-4-hydroxy-D-proline betaine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:13.30;1:10:3.06",
        "pkb": "1:9:-3.56",
        "smiles": "C[N+]1(C)C[C@H](O)C[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fenbendazole",
        "abstract_compound": null,
        "aliases": [
            "Name: fenbendazole; methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate",
            "MetaCyc: CPD-20524"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 13.0,
        "deltagerr": 2.27,
        "formula": "C15H13N3O2S",
        "id": "cpd34848",
        "inchikey": "HDDSHPAODJUKPD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 299.347,
        "name": "fenbendazole",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:9.59;1:18:13.94",
        "pkb": "1:17:4.06;1:18:-1.81",
        "smiles": "COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine P",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine P",
            "MetaCyc: CPD-20790"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H29NO",
        "id": "cpd34849",
        "inchikey": "YIXMOSKWKGHGSQ-LOSJGSFVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 359.51,
        "name": "ambiguine P",
        "notes": [
            "GC"
        ],
        "pka": "1:26:15.77;1:27:13.54",
        "pkb": "1:27:-3.44",
        "smiles": "C=C[C@@]1(C)CC[C@@]2(O)C3=C1C=CC(C)(C)c1[nH]c4cccc(c4c13)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-N-methylamino-4-oxo-2,3,6-trideoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-N-methylamino-4-oxo-2,3,6-trideoxy-alpha-D-glucose",
            "MetaCyc: CPD-14680"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -333.47,
        "deltagerr": 2.01,
        "formula": "C17H26N3O13P2",
        "id": "cpd34850",
        "inchikey": "ZWOGLOUQFOXSFD-BUCHIQEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.352,
        "name": "dTDP-3-N-methylamino-4-oxo-2,3,6-trideoxy-alpha-D-glucose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.16;1:19:9.97;1:21:14.01;1:26:3.18;1:28:1.74",
        "pkb": "1:18:8.28;1:21:-3.24;1:30:-5.10;1:31:-4.23",
        "smiles": "C[NH2+][C@@H]1C[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@H](C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-beta-apo-12'-carotenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-beta-apo-12'-carotenal",
            "MetaCyc: CPD-21185"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.8,
        "deltagerr": 3.74,
        "formula": "C25H34O2",
        "id": "cpd34851",
        "inchikey": "PAUIQDPAEDELMC-WRBQLKEJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 366.542,
        "name": "3-hydroxy-beta-apo-12'-carotenal",
        "notes": [
            "GC"
        ],
        "pka": "1:27:18.91",
        "pkb": "1:26:-4.16;1:27:-1.09",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\\C)C=O)C(C)(C)CC(O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-nitrophenyl-alpha-D-glucuronide",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-nitrophenyl-alpha-D-glucuronide; p-nitrophenyl-alpha-D-glucuronide",
            "MetaCyc: CPD-15240"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12NO9",
        "id": "cpd34852",
        "inchikey": "QSUILVWOWLUOEU-LIJGXYGRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.228,
        "name": "4-nitrophenyl-alpha-D-glucuronide",
        "notes": [
            "GC"
        ],
        "pka": "1:10:19.80;1:14:14.76;1:15:13.27;1:16:12.22;1:18:2.75",
        "pkb": "1:14:-3.69;1:15:-3.73;1:16:-3.95;1:21:-5.40;1:22:-4.35",
        "smiles": "O=C([O-])[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-sorbopyranose 1-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-sorbopyranose 1-phosphate",
            "MetaCyc: CPD-16160"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -314.18,
        "deltagerr": 0.45,
        "formula": "C6H11O9P",
        "id": "cpd34853",
        "inchikey": "HXRNACQBNUPKDX-BGPJRJDNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "alpha-L-sorbopyranose 1-phosphate",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:7:13.63;1:8:14.92;1:9:12.65;1:10:10.30;1:11:1.16;1:13:6.19",
        "pkb": "1:7:-3.53;1:8:-3.68;1:9:-4.03;1:10:-4.88;1:14:-4.38",
        "smiles": "O=P([O-])([O-])OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3alphaS,21R)-strictosidinate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3alphaS,21R)-strictosidinate; (3alphaS,21R)-strictosidinic acid",
            "MetaCyc: CPD-21272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -176.99,
        "deltagerr": 3.79,
        "formula": "C26H32N2O9",
        "id": "cpd34854",
        "inchikey": "CMMIVMFGFIBAGC-GRRDEXPCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 516.547,
        "name": "(3alphaS,21R)-strictosidinate",
        "notes": [
            "GC"
        ],
        "pka": "1:28:16.40;1:29:15.01;1:30:13.20;1:31:14.41;1:32:12.21;1:34:4.06",
        "pkb": "1:27:9.34;1:29:-2.98;1:30:-3.65;1:31:-3.68;1:32:-3.95;1:36:-4.39",
        "smiles": "C=C[C@@H]1[C@H](C[C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)C(C(=O)[O-])=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-palmitoyl-2-myristoyl phosphatidate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-palmitoyl-2-myristoyl phosphatidate",
            "MetaCyc: CPD-18390"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 271.27,
        "deltagerr": 2.61,
        "formula": "C33H63O8P",
        "id": "cpd34855",
        "inchikey": "GLOXZZHEZYKXNV-WJOKGBTCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.83,
        "name": "1-palmitoyl-2-myristoyl phosphatidate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:36:1.32;1:37:6.34",
        "pkb": "1:34:-6.74;1:35:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-carboxy-6-methyl-3,7-dioxononanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-carboxy-6-methyl-3,7-dioxononanoyl-CoA",
            "MetaCyc: CPD-21415"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -912.55,
        "deltagerr": 3.71,
        "formula": "C32H45N7O21P3S",
        "id": "cpd34856",
        "inchikey": "AXSVBUFHIJJGAA-UKABSPJOSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 988.723,
        "name": "9-carboxy-6-methyl-3,7-dioxononanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:43:4.28;1:49:0.92;1:51:5.95;1:52:0.83;1:54:3.24",
        "pkb": "1:36:4.99;1:37:-7.46;1:38:-1.06",
        "smiles": "CC(CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-fluoranylprop-2-enoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-fluoranylprop-2-enoic acid; 2-fluoro-2-propenoic acid; 2-fluoroacrylate; 2-fluoroacrylic acid; 2-fluoroprop-2-enoic acid; 2-fluoropropenoic acid",
            "MetaCyc: CPD-16021"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C3H2FO2",
        "id": "cpd34857",
        "inchikey": "TYCFGHUTYSLISP-UHFFFAOYSA-M",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.046,
        "name": "2-fluoranylprop-2-enoic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:2.72",
        "pkb": "",
        "smiles": "C=C(F)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,7-dihydroxynaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,7-dihydroxynaphthalene; 2,7-naphthalenediol; naphthalene-2,7-diol; naphthalenediol-2,7",
            "MetaCyc: CPD-16636"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.63,
        "deltagerr": 1.84,
        "formula": "C10H8O2",
        "id": "cpd34858",
        "inchikey": "DFQICHCWIIJABH-UHFFFAOYSA-N",
        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.172,
        "name": "2,7-dihydroxynaphthalene",
        "notes": [
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            "EQU"
        ],
        "pka": "1:11:9.47;1:12:10.09",
        "pkb": "1:11:-5.50;1:12:-5.50",
        "smiles": "Oc1ccc2ccc(O)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-O-methylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-O-methylmyricetin; myricetin 7-O-methyl ether",
            "MetaCyc: CPD-14933"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -201.91,
        "deltagerr": 2.91,
        "formula": "C16H11O8",
        "id": "cpd34859",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.266,
        "name": "7-O-methylmyricetin",
        "notes": [
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        ],
        "pka": "1:17:7.10;1:18:11.35;1:19:14.71;1:20:9.88;1:22:8.12",
        "pkb": "1:17:-6.45;1:18:-6.03;1:19:-6.03;1:20:-7.05;1:21:-8.89;1:22:-4.02;1:23:-4.76;1:24:-5.57",
        "smiles": "COc1cc([O-])c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C85 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C85 dolichol phosphate; dolichol-17 phosphate",
            "MetaCyc: CPD-17832"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1537.44,
        "deltagerr": 9.57,
        "formula": "C85H139O4P",
        "id": "cpd34860",
        "inchikey": "FTQRNMYPYFLADB-UJTSAFTQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1256.004,
        "name": "C85 dolichol phosphate",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:86:1.80;1:87:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxytyphasterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxytyphasterol",
            "MetaCyc: CPD-17420"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -119.92,
        "deltagerr": 7.21,
        "formula": "C28H50O4",
        "id": "cpd34861",
        "inchikey": "QQPPQQNYVDYNAA-VKTWQGKFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.701,
        "name": "6-hydroxytyphasterol",
        "notes": [
            "GC",
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        ],
        "pka": "1:29:15.58;1:30:15.09;1:31:14.61;1:32:13.62",
        "pkb": "1:29:-2.69;1:30:-2.83;1:31:-3.25;1:32:-3.26",
        "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-taurinomethyluridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-taurinomethyluridine; taum5U",
            "MetaCyc: CPD-19982"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -294.97,
        "deltagerr": 2.22,
        "formula": "C12H19N3O9S",
        "id": "cpd34862",
        "inchikey": "VJKJOPUEUOTEBX-TURQNECASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 380.349,
        "name": "5-taurinomethyluridine",
        "notes": [
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        "pka": "1:14:9.64;1:16:14.80;1:17:13.97;1:18:12.62;1:23:-1.73",
        "pkb": "1:13:8.21;1:16:-2.98;1:17:-3.66;1:18:-3.79;1:19:-5.26;1:24:-4.27",
        "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cob(I)yrinate a,c-diamide-[corrinoid adenosyltranferase]",
        "abstract_compound": null,
        "aliases": [
            "Name: cob(I)yrinate a,c-diamide-[corrinoid adenosyltranferase]",
            "MetaCyc: CPD-20909"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd34863",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 10000000.0,
        "name": "cob(I)yrinate a,c-diamide-[corrinoid adenosyltranferase]",
        "notes": [
            "GC"
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        "pka": "1:46:15.74;1:47:16.35;1:55:4.06;1:57:3.35;1:59:4.36;1:61:3.75;1:63:4.76",
        "pkb": "1:53:-1.09",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(=O)[O-])[C@@]6(C)CCC(=O)[O-])[C@]6(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]6(C)CC(N)=O)[Co-3]753)[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=O.[*H]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-L-megosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-L-megosamine",
            "MetaCyc: CPD-14692"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -92.51,
        "deltagerr": 1.78,
        "formula": "C8H18NO3",
        "id": "cpd34864",
        "inchikey": "DGZXFJBRHFOJBC-YWIQKCBGSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.235,
        "name": "alpha-L-megosamine",
        "notes": [
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        ],
        "pka": "1:10:12.38;1:11:13.64",
        "pkb": "1:9:8.79;1:10:-3.93;1:11:-3.41;1:12:-5.03",
        "smiles": "C[C@@H]1O[C@H](O)C[C@@H]([NH+](C)C)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo-(L-seryl-L-tyrosyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo-(L-seryl-L-tyrosyl); cyclo-(L-tyrosyl-L-seryl)",
            "MetaCyc: CPD-16652"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 18.04,
        "deltagerr": 1.56,
        "formula": "C12H14N2O4",
        "id": "cpd34865",
        "inchikey": "CHYMARRIVIIBNV-UWVGGRQHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.254,
        "name": "cyclo-(L-seryl-L-tyrosyl)",
        "notes": [
            "GC",
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            "EQU"
        ],
        "pka": "1:13:11.84;1:14:10.82;1:15:15.05;1:16:9.45",
        "pkb": "1:15:-2.84;1:16:-5.96;1:17:-4.79;1:18:-7.19",
        "smiles": "O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "IPC-3 (C26)",
        "abstract_compound": null,
        "aliases": [
            "Name: IPC-3 (C26); IPC-C (C26); Ins-1-P-Cer(t18:0/2-OH-26:0); inositol phosphoceramide C (C26); inositol-P-ceramide C (18:0/26:0); inositol-P-ceramide C (C26)",
            "MetaCyc: CPD-16381"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -496.2,
        "deltagerr": 3.78,
        "formula": "C50H99NO13P",
        "id": "cpd34866",
        "inchikey": "PMXMKGYRVPAIJJ-MMZNESQASA-M",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 953.305,
        "name": "IPC-3 (C26)",
        "notes": [
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        "pka": "1:51:12.15;1:53:13.59;1:55:15.39;1:56:14.07;1:57:14.64;1:58:12.63;1:59:13.07;1:62:1.84",
        "pkb": "1:53:-3.60;1:55:-3.65;1:56:-3.65;1:57:-3.65;1:58:-3.67;1:59:-3.67",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-phospho-D-mannonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-phospho-D-mannonate; D-mannonate 6-phosphate",
            "MetaCyc: CPD-19600"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -374.64,
        "deltagerr": 0.33,
        "formula": "C6H10O10P",
        "id": "cpd34867",
        "inchikey": "BIRSGZKFKXLSJQ-MBMOQRBOSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.113,
        "name": "6-phospho-D-mannonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.27;1:8:12.60;1:9:14.29;1:10:13.37;1:11:3.44;1:13:1.49;1:15:6.61",
        "pkb": "1:7:-3.54;1:8:-3.65;1:9:-3.72;1:10:-4.25",
        "smiles": "O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tsukubadiene",
        "abstract_compound": null,
        "aliases": [
            "Name: tsukubadiene",
            "MetaCyc: CPD-20078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32",
        "id": "cpd34868",
        "inchikey": "JZGOFJIAHJJJDK-ICZJPRMTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.473,
        "name": "tsukubadiene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C/C1=C/C[C@H]2C(C)(C)CC[C@]2(C)/C=C2/[C@@H](C)CC[C@H]2C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-3-hexanylhexane-2,5-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-3-hexanylhexane-2,5-dione",
            "MetaCyc: CPD-17000"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 166.96,
        "deltagerr": 0.88,
        "formula": "C12H22O2",
        "id": "cpd34869",
        "inchikey": "NJPUBZOWBDYCLW-LBPRGKRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.305,
        "name": "(S)-3-hexanylhexane-2,5-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:3:19.16",
        "pkb": "1:13:-7.02;1:14:-7.67",
        "smiles": "CCCCCC[C@@H](CC(C)=O)C(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(13Z)-heptacos-13-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (13Z)-heptacos-13-ene",
            "MetaCyc: CPD-19852"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 581.16,
        "deltagerr": 2.33,
        "formula": "C27H54",
        "id": "cpd34870",
        "inchikey": "CXWCGEWKUWAPOE-RFBIWTDZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 378.724,
        "name": "(13Z)-heptacos-13-ene",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC/C=C\\CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-trans-1-propenyl-L-cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-trans-1-propenyl-L-cysteine",
            "MetaCyc: CPD-17436"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 50.63,
        "deltagerr": 0.99,
        "formula": "C6H11NO2S",
        "id": "cpd34871",
        "inchikey": "HYGGRRPFVXHQQW-HRJJCQLASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 161.218,
        "name": "S-trans-1-propenyl-L-cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:2.50",
        "pkb": "1:7:9.10",
        "smiles": "C/C=C/SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "FQD",
        "abstract_compound": null,
        "aliases": [
            "Name: FQD; fumiquinazoline D",
            "MetaCyc: CPD-16972"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H21N5O4",
        "id": "cpd34872",
        "inchikey": "YYLAARMDRFESOL-CVAYNVNESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 443.461,
        "name": "FQD",
        "notes": [
            "GC"
        ],
        "pka": "1:12:18.34;1:26:10.11;1:33:12.92",
        "pkb": "1:25:4.26;1:29:-0.44;1:30:-5.64;1:31:-2.27;1:33:-3.72",
        "smiles": "C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-6-nitrotoluene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-6-nitrotoluene",
            "MetaCyc: CPD-18115"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6ClNO2",
        "id": "cpd34873",
        "inchikey": "XCSNRORTQRKCHB-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 171.583,
        "name": "2-chloro-6-nitrotoluene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1c(Cl)cccc1[N+](=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine; N-(2,3-dihydroxyhexacosanoyl)-phytoceramide; cer4_26; ceramide D (C26); ceramide-4 (C26)",
            "MetaCyc: CPD-16361"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 705.23,
        "deltagerr": 3.26,
        "formula": "C44H89NO6",
        "id": "cpd34874",
        "inchikey": "IMHKEXOLDHXQAG-SUUDYLNVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 728.19,
        "name": "N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:13.25;1:46:15.56;1:47:15.09;1:48:14.64;1:49:13.81;1:50:12.10",
        "pkb": "1:46:-2.79;1:47:-3.17;1:48:-3.24;1:49:-3.44;1:50:-4.02;1:51:-6.64",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5Z)-dodec-5-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5Z)-dodec-5-enoyl-CoA; (5Z)-dodecenoyl-CoA; 12:1(n-7)-CoA; 12:1-delta5-CoA; cis-5-dodecenoyl-CoA",
            "MetaCyc: CPD-19148"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -231.64,
        "deltagerr": 2.33,
        "formula": "C33H52N7O17P3S",
        "id": "cpd34875",
        "inchikey": "RCVJZGBRLGUTKT-CGGPSVLLSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 943.792,
        "name": "(5Z)-dodec-5-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:43:12.61;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06;1:43:-3.87",
        "smiles": "CCCCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-methoxyviridicatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-methoxyviridicatin",
            "MetaCyc: CPD-18302"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 56.83,
        "deltagerr": 3.19,
        "formula": "C16H12NO3",
        "id": "cpd34876",
        "inchikey": "MRADUAZPSIKGLX-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.276,
        "name": "4'-methoxyviridicatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:18.34;1:18:6.68",
        "pkb": "1:18:-6.44;1:19:-3.09;1:20:-4.84",
        "smiles": "COc1ccc(-c2c([O-])c(=O)[nH]c3ccccc23)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "blumenin",
        "abstract_compound": null,
        "aliases": [
            "Name: blumenin; blumenol C 9-O-(2'-O-beta-glucuronosyl)-beta-glucoside; blumenol C 9-O-(2'-glucuronosyl)glucoside",
            "MetaCyc: CPD-21248"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -404.26,
        "deltagerr": 3.32,
        "formula": "C25H39O13",
        "id": "cpd34877",
        "inchikey": "NRHLRVSITHEZFV-DWXMLGCLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 547.575,
        "name": "blumenin",
        "notes": [
            "GC"
        ],
        "pka": "1:20:19.81;1:26:15.09;1:28:14.02;1:29:14.57;1:30:12.72;1:31:13.31;1:32:12.10;1:34:3.13",
        "pkb": "1:26:-2.98;1:28:-3.65;1:29:-3.69;1:30:-3.69;1:31:-3.73;1:32:-3.95",
        "smiles": "CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-carboxy-9-(methylsulfanyl)-2-oxononanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxy-9-(methylsulfanyl)-2-oxononanoate; 3-carboxy-9-(methylthio)-2-oxononanoate",
            "MetaCyc: CPD-19488"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -16.69,
        "deltagerr": 1.16,
        "formula": "C11H16O5S",
        "id": "cpd34878",
        "inchikey": "PBYOKOGRHHZTHQ-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.304,
        "name": "3-carboxy-9-(methylsulfanyl)-2-oxononanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.11;1:14:4.15;1:16:3.14",
        "pkb": "1:12:-9.95",
        "smiles": "CSCCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "urolithin D",
        "abstract_compound": null,
        "aliases": [
            "Name: urolithin D",
            "MetaCyc: CPD-20715"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -163.95,
        "deltagerr": 2.95,
        "formula": "C13H8O6",
        "id": "cpd34879",
        "inchikey": "NEZDQSKPNPRYAW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.203,
        "name": "urolithin D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:8.10;1:15:11.26;1:16:7.32;1:17:13.10",
        "pkb": "1:14:-7.55;1:15:-6.42;1:16:-7.55;1:17:-4.69;1:18:-7.06",
        "smiles": "O=c1oc2c(O)c(O)ccc2c2cc(O)c(O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10R)-methylhexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (10R)-methylhexadecanoate; (10R)-methylpalmitate",
            "MetaCyc: CPD-19643"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 261.84,
        "deltagerr": 1.3,
        "formula": "C17H33O2",
        "id": "cpd34880",
        "inchikey": "ITFOCFQAVPXNEV-MRXNPFEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.446,
        "name": "(10R)-methylhexadecanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:4.95",
        "pkb": "",
        "smiles": "CCCCCC[C@@H](C)CCCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cardiolipin (tetrahexadec-9-enoyl, n-C16:1)",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-19674"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -620.18,
        "deltagerr": 5.5,
        "formula": "C73H132O17P2",
        "id": "cpd34881",
        "inchikey": "UYSHBKYVDAZLKJ-FADMWBLTSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1343.783,
        "name": "cardiolipin (tetrahexadec-9-enoyl, n-C16:1)",
        "notes": [
            "GC"
        ],
        "pka": "1:74:13.68;1:80:1.59;1:82:2.19",
        "pkb": "1:74:-3.41;1:75:-6.87;1:76:-7.22;1:77:-6.44;1:78:-7.65",
        "smiles": "CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cardiolipin (1,3-palmitoyl, 2,4-cis-vaccenoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: cardiolipin (1,3-palmitoyl, 2,4-cis-vaccenoyl)",
            "MetaCyc: CPD-18374"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -658.42,
        "deltagerr": 5.88,
        "formula": "C77H144O17P2",
        "id": "cpd34882",
        "inchikey": "JUCXSYKLUQLDIW-UXUBJZMHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1403.922,
        "name": "cardiolipin (1,3-palmitoyl, 2,4-cis-vaccenoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:78:13.68;1:84:1.59;1:86:2.19",
        "pkb": "1:78:-3.41;1:79:-6.87;1:80:-7.22;1:81:-6.44;1:82:-7.65",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isorhamnetin 3-O-(6\"-O-p-coumaroyl)-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isorhamnetin 3-O-(6\"-O-p-coumaroyl)-glucoside",
            "MetaCyc: CPD-14980"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -343.36,
        "deltagerr": 4.09,
        "formula": "C31H27O14",
        "id": "cpd34883",
        "inchikey": "TVMGLJJYKIHJNJ-SETHOQODSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 624.554,
        "name": "isorhamnetin 3-O-(6\"-O-p-coumaroyl)-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:32:9.56;1:33:6.37;1:34:8.91;1:35:7.92;1:37:13.21;1:39:14.74;1:40:12.20",
        "pkb": "1:32:-5.95;1:33:-7.70;1:34:-5.55;1:35:-6.40;1:37:-3.65;1:39:-3.68;1:40:-3.95;1:44:-4.40",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-4-methyl-benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-4-methyl-benzoate; 3-hydroxy-4-methyl-benzoic acid",
            "MetaCyc: CPD-18274"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.76,
        "deltagerr": 0.72,
        "formula": "C8H7O3",
        "id": "cpd34884",
        "inchikey": "ZQLCWPXBHUALQC-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 151.141,
        "name": "3-hydroxy-4-methyl-benzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:9.87;1:10:4.06",
        "pkb": "1:9:-5.99",
        "smiles": "Cc1ccc(C(=O)[O-])cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sisomicin 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: sisomicin 2''-phosphate; sisomycin 2''-phosphate",
            "MetaCyc: CPD-18052"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -12.48,
        "deltagerr": 2.74,
        "formula": "C19H41N5O10P",
        "id": "cpd34885",
        "inchikey": "OVOHVJVZOJPCOH-YLCAPIJQSA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 530.534,
        "name": "sisomicin 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:13.11;1:27:0.46;1:29:5.49",
        "pkb": "1:20:8.98;1:21:9.41;1:22:7.55;1:23:8.53;1:24:9.91;1:25:-3.63",
        "smiles": "C[NH2+][C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl cobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl cobamide; phenyl-Cobeta-adenosylcobamide",
            "MetaCyc: CPD-20844"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C69H96CoN16O18P",
        "id": "cpd34886",
        "inchikey": "OSPUMPFVUQMUQH-SVTOEGCSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1527.517,
        "name": "phenyl cobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:71:14.70;1:79:12.11;1:81:1.81;1:102:13.96;1:103:12.71",
        "pkb": "1:71:-2.98;1:79:-3.98;1:98:3.94;1:99:-7.46;1:100:-1.05;1:102:-3.62;1:103:-3.85",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@H](Oc8ccccc8)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C[C@H]1O[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "16-hydroxy-hexadecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-hydroxy-hexadecanoyl-CoA; 16-hydroxypalmitoyl-CoA; omega-hydroxy-hexadecanoyl-coenzyme A; omega-hydroxypalmitoyl-CoA",
            "MetaCyc: CPD-17621"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -183.43,
        "deltagerr": 2.42,
        "formula": "C37H62N7O18P3S",
        "id": "cpd34887",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1017.914,
        "name": "16-hydroxy-hexadecanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:12.61;1:51:0.92;1:53:5.94;1:54:0.83;1:56:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:48:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-benzyl-2-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one,",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-benzyl-2-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one,; coelenterazine f",
            "MetaCyc: CPD-20231"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 62.65,
        "deltagerr": 3.46,
        "formula": "C26H20FN3O2",
        "id": "cpd34888",
        "inchikey": "VEADHSBKGZIWMA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 425.461,
        "name": "8-benzyl-2-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one,",
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            "GC"
        ],
        "pka": "1:28:11.59;1:31:9.45",
        "pkb": "1:28:-4.72;1:29:-0.52;1:31:-5.97",
        "smiles": "O=c1c(Cc2ccc(F)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-DCA-L",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-DCA-L; (-)-dehydrodiconiferyl aldehyde; (2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl] acrylaldehyde",
            "MetaCyc: CPD-17076"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.6,
        "deltagerr": 2.46,
        "formula": "C20H20O6",
        "id": "cpd34889",
        "inchikey": "GWCSSLSMGCFIFR-GWKPYITFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 356.374,
        "name": "(-)-DCA-L",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:15.19;1:23:9.91",
        "pkb": "1:21:-4.13;1:22:-2.72;1:23:-5.10;1:24:-4.74;1:25:-5.80;1:26:-5.21",
        "smiles": "COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-buten-3-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-buten-3-ol; but-1-en-3-ol",
            "MetaCyc: CPD-19062"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.76,
        "deltagerr": 0.43,
        "formula": "C4H8O",
        "id": "cpd34890",
        "inchikey": "MKUWVMRNQOOSAT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.107,
        "name": "1-buten-3-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.99",
        "pkb": "1:5:-1.93",
        "smiles": "C=CC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "avenacin A-2",
        "abstract_compound": null,
        "aliases": [
            "Name: avenacin A-2",
            "MetaCyc: CPD-16599"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C54H80O21",
        "id": "cpd34891",
        "inchikey": "WFOVENUXZAPSIJ-TZLKGKMXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1065.213,
        "name": "avenacin A-2",
        "notes": [
            "GC"
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        "pka": "1:56:14.74;1:60:13.16;1:61:13.57;1:62:12.79;1:63:15.21;1:64:14.29;1:65:12.36;1:66:11.87",
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        "smiles": "C[C@]12C[C@H](OC(=O)c3ccccc3)[C@](C)(C=O)C[C@H]1[C@@]13O[C@@H]1C[C@@H]1[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]1(C)[C@]3(C)C[C@@H]2O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "linalyl 6-O-alpha-L-arabinopyranosyl- beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: linalyl 6-O-alpha-L-arabinopyranosyl- beta-D-glucopyranoside; linalyl beta-vicianoside",
            "MetaCyc: CPD-14742"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 74.27,
        "deltagerr": 1.71,
        "formula": "C21H36O10",
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        "inchikey": "OKNPZRJNRSGKME-AVIYVUCBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.509,
        "name": "linalyl 6-O-alpha-L-arabinopyranosyl- beta-D-glucopyranoside",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:22:13.59;1:23:15.08;1:24:13.07;1:25:14.51;1:26:12.46;1:27:11.93",
        "pkb": "1:22:-3.53;1:23:-3.67;1:24:-3.65;1:25:-3.68;1:26:-3.95;1:27:-3.95;1:28:-4.05;1:29:-4.92",
        "smiles": "C=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-decarboxymethyl, 10-hydroxyaclacinomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-decarboxymethyl, 10-hydroxyaclacinomycin A",
            "MetaCyc: CPD-15786"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -332.79,
        "deltagerr": 5.93,
        "formula": "C40H52NO14",
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        "linked_compound": null,
        "mass": 770.849,
        "name": "10-decarboxymethyl, 10-hydroxyaclacinomycin A",
        "notes": [
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        "pka": "1:11:18.74;1:43:8.25;1:44:13.90;1:47:7.47;1:48:12.98;1:49:14.65",
        "pkb": "1:41:9.05;1:43:-5.65;1:44:-3.26;1:47:-5.76;1:48:-3.67;1:49:-3.42;1:51:-5.02",
        "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ethylenediaminetriacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: ethylenediaminetriacetate; ethylenediaminetriacetic acid",
            "MetaCyc: CPD-18914"
        ],
        "charge": -2,
        "comprised_of": null,
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        "mass": 233.2,
        "name": "ethylenediaminetriacetate",
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            "EQU"
        ],
        "pka": "1:11:4.76;1:13:2.27;1:15:3.45",
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        "smiles": "O=C([O-])C[NH2+]CCN(CC(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-2-(6-methyl)heptanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-2-(6-methyl)heptanoate",
            "MetaCyc: CPD-20289"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -407.19,
        "deltagerr": 2.83,
        "formula": "C20H36O12",
        "id": "cpd34895",
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        "is_cofactor": 0,
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        "linked_compound": null,
        "mass": 468.497,
        "name": "sucrose-2-(6-methyl)heptanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:15.10;1:22:14.62;1:23:14.19;1:25:13.36;1:26:13.80;1:27:12.71;1:28:11.99",
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        "smiles": "CC(C)CCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-mercaptobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-mercaptobutanoate; 3-mercaptobutanoic acid; 3-mercaptobutyrate; 3-thiobutanoic acid; 3-thiobutyric acid",
            "MetaCyc: CPD-16592"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -9.11,
        "deltagerr": 0.85,
        "formula": "C4H7O2S",
        "id": "cpd34896",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 119.158,
        "name": "3-mercaptobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:4.70;1:7:10.10",
        "pkb": "",
        "smiles": "CC(S)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dihydro-beta-NADP",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dihydro-beta-NADP; 2-dihydro-nicotinamide adenine dinucleotide phosphate; 2DHNADP",
            "MetaCyc: CPD-18085"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -482.78,
        "deltagerr": 1.67,
        "formula": "C21H26N7O17P3",
        "id": "cpd34897",
        "inchikey": "SNZSFAQYVLPEBZ-NNYOXOHSSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 741.394,
        "name": "1,2-dihydro-beta-NADP",
        "notes": [
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        "pka": "1:31:12.76;1:34:0.90;1:35:5.78;1:37:3.26;1:39:0.66",
        "pkb": "1:24:4.87;1:25:-7.46;1:26:-1.06;1:31:-3.78",
        "smiles": "NC(=O)C1=CC=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-deoxy-L-threo-hex-4-enopyranosiduronate-alpha-L-rhamnopyranose 3-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-deoxy-L-threo-hex-4-enopyranosiduronate-alpha-L-rhamnopyranose 3-sulfate",
            "MetaCyc: CPD-17751"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -447.82,
        "deltagerr": 2.73,
        "formula": "C12H16O13S",
        "id": "cpd34898",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.311,
        "name": "4-deoxy-L-threo-hex-4-enopyranosiduronate-alpha-L-rhamnopyranose 3-sulfate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:13:14.46;1:14:12.34;1:15:13.27;1:17:2.77;1:18:11.27;1:21:-1.93",
        "pkb": "1:13:-3.45;1:14:-3.95;1:15:-3.98;1:18:-4.39;1:22:-4.09;1:24:-4.73",
        "smiles": "C[C@@H]1OC(O)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oleandocetine",
        "abstract_compound": null,
        "aliases": [
            "Name: oleandocetine; oleandomycin triacetate; oleandomycin triacetyl ester; triacetyloleandomycin; troleandomycin",
            "MetaCyc: CPD-20496"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C41H68NO15",
        "id": "cpd34899",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 813.978,
        "name": "oleandocetine",
        "notes": [
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        ],
        "pka": "1:23:19.62",
        "pkb": "1:42:8.49;1:48:-3.62;1:49:-4.04;1:50:-5.09;1:51:-5.66;1:56:-4.38;1:57:-4.71",
        "smiles": "CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)C(OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10,2'-dihydroxy-4',5'-methylenedioxy-isoflav-8-ene-7-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 10,2'-dihydroxy-4',5'-methylenedioxy-isoflav-8-ene-7-one",
            "MetaCyc: CPD-17504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -145.14,
        "deltagerr": 4.59,
        "formula": "C16H16O6",
        "id": "cpd34900",
        "inchikey": "DUJVBDSKLQCGPH-XUOZKRPMSA-N",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.299,
        "name": "10,2'-dihydroxy-4',5'-methylenedioxy-isoflav-8-ene-7-one",
        "notes": [
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            "EQ"
        ],
        "pka": "1:1:19.90;1:18:10.08;1:19:13.47",
        "pkb": "1:17:-7.27;1:18:-5.43;1:19:-3.47;1:20:-4.49;1:21:-5.03;1:22:-5.67",
        "smiles": "O=C1C=C2OC[C@@H](c3cc4c(cc3O)OCO4)CC2(O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,6-dihydro-2-naphthoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,6-dihydro-2-naphthoyl-CoA; 5,6-dihydro-2-naphthoyl-coenzyme A",
            "MetaCyc: CPD-17487"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -330.68,
        "deltagerr": 3.06,
        "formula": "C32H40N7O17P3S",
        "id": "cpd34901",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 919.686,
        "name": "5,6-dihydro-2-naphthoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:41:12.61;1:45:0.92;1:47:5.94;1:48:0.83;1:50:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:41:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2c(c1)C=CCC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-2-methylpropanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-2-methylpropanoyl-CoA; 2-hydroxyisobutanoyl-CoA; 2-hydroxyisobutyryl-CoA",
            "MetaCyc: CPD-19040"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -439.3,
        "deltagerr": 1.94,
        "formula": "C25H38N7O18P3S",
        "id": "cpd34902",
        "inchikey": "FFVUICCDNWZCRC-ZSJPKINUSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 849.593,
        "name": "2-hydroxy-2-methylpropanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:34:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:34:-3.87",
        "smiles": "CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-GDP-[(2S,3S,6R)-5-amino-6-methyl-3,6-dihydro-2H-pyran-3-ol]",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-GDP-[(2S,3S,6R)-5-amino-6-methyl-3,6-dihydro-2H-pyran-3-ol]",
            "MetaCyc: CPD-16407"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -541.33,
        "deltagerr": 3.57,
        "formula": "C16H22N6O13P2",
        "id": "cpd34903",
        "inchikey": "BUODSFMRSSLUIZ-FFJBUIDMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 568.33,
        "name": "2-GDP-[(2S,3S,6R)-5-amino-6-methyl-3,6-dihydro-2H-pyran-3-ol]",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:10.16;1:23:13.06;1:24:14.02;1:25:12.35;1:28:3.17;1:30:1.73",
        "pkb": "1:17:5.54;1:20:-0.36;1:23:-3.69;1:24:-3.67;1:25:-3.85",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)C=C1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-hydroxy-9-octadecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-hydroxy-9-octadecenoyl-CoA; ricinoleoyl-CoA",
            "MetaCyc: CPD-15364"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -143.04,
        "deltagerr": 2.6,
        "formula": "C39H64N7O18P3S",
        "id": "cpd34904",
        "inchikey": "BHVZCCKRRPYXCV-MGNVXPIMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1043.952,
        "name": "12-hydroxy-9-octadecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:50:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:50:-3.87",
        "smiles": "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2',3'-diacyl-alpha,alpha-trehalose-2-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2',3'-diacyl-alpha,alpha-trehalose-2-sulfate; 2-O-sulfo-2',3'-diacyl-alpha,alpha-trehalose; 3'-hydroxyphthioceranyl-2'-palmitoyl-2-O-sulfo-alpha,alpha-trehalose; SL1278",
            "MetaCyc: CPD-18706"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -537.49,
        "deltagerr": 4.72,
        "formula": "C65H123O17S",
        "id": "cpd34905",
        "inchikey": "HJAKHOUALDNGGZ-COTXUEBMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1208.736,
        "name": "2',3'-diacyl-alpha,alpha-trehalose-2-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:66:15.06;1:67:14.53;1:68:19.07;1:70:13.97;1:71:12.52;1:72:13.14;1:76:-2.04",
        "pkb": "1:66:-2.98;1:67:-2.98;1:68:-0.98;1:70:-3.65;1:71:-3.66;1:72:-3.71;1:78:-4.40",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R,4R)-3-[(1R)-1-hydroxy-6-methylheptyl]-4-(hydroxymethyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R,4R)-3-[(1R)-1-hydroxy-6-methylheptyl]-4-(hydroxymethyl)oxolan-2-one; SCB1",
            "MetaCyc: CPD-19918"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -130.18,
        "deltagerr": 1.12,
        "formula": "C13H24O4",
        "id": "cpd34906",
        "inchikey": "XRKZVXDFKCVICZ-IJLUTSLNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 244.33,
        "name": "(3R,4R)-3-[(1R)-1-hydroxy-6-methylheptyl]-4-(hydroxymethyl)oxolan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:14:15.45;1:15:14.60",
        "pkb": "1:14:-2.64;1:15:-2.94;1:16:-7.11",
        "smiles": "CC(C)CCCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nannochelin B",
        "abstract_compound": null,
        "aliases": [
            "Name: nannochelin B",
            "MetaCyc: CPD-21043"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -335.51,
        "deltagerr": 3.79,
        "formula": "C37H44N4O13",
        "id": "cpd34907",
        "inchikey": "MSIKUOJWOBZEKW-UYXGXLLSSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 752.774,
        "name": "nannochelin B",
        "notes": [
            "GC"
        ],
        "pka": "1:38:14.13;1:39:12.13;1:47:3.19;1:50:3.85;1:51:13.33;1:52:8.48;1:53:9.09",
        "pkb": "1:51:-4.15;1:52:-5.52;1:53:-5.52",
        "smiles": "COC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(3-phenylpropanamido)acetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(3-phenylpropanamido)acetate; N-(3-phenylpropanoyl)glycine; phenylpropionylglycine",
            "MetaCyc: CPD-16822"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 36.11,
        "deltagerr": 0.73,
        "formula": "C11H12NO3",
        "id": "cpd34908",
        "inchikey": "YEIQSAXUPKPPBN-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 206.221,
        "name": "2-(3-phenylpropanamido)acetate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.81;1:15:4.00",
        "pkb": "1:13:-2.06",
        "smiles": "O=C([O-])CNC(=O)CCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-hedycaryol",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-hedycaryol; (1E,4E,7S)-germacra-1(10),4-dien-11-ol; (2E,6E)-hedycaryol",
            "MetaCyc: CPD-20143"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H26O",
        "id": "cpd34909",
        "inchikey": "SDMLCXJKAYFHQM-OMCWFWFASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 222.37,
        "name": "(+)-hedycaryol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:19.47",
        "pkb": "1:16:-0.84",
        "smiles": "C/C1=C/CC/C(C)=C/C[C@@H](C(C)(C)O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
            "MetaCyc: CPD-15546"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C142H235NO81P3R",
        "id": "cpd34910",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol",
        "notes": [
            "GC"
        ],
        "pka": "1:143:11.60;1:181:12.31;1:182:12.01;1:183:12.62;1:184:13.02;1:187:1.49;1:189:3.19;1:190:2.09",
        "pkb": "1:181:-3.95;1:182:-3.95;1:183:-3.95;1:184:-3.95",
        "smiles": "COP(=O)([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O*O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]7O[C@H]7[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]7O[C@@H]7[C@H](O)[C@@H](O[C@@H]8[C@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]9NC(C)=O)O[C@H](CO)[C@H]8O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxy-7-hydroxycoumarin",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxy-7-hydroxycoumarin",
            "MetaCyc: CPD-19825"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -91.5,
        "deltagerr": 1.83,
        "formula": "C10H8O4",
        "id": "cpd34911",
        "inchikey": "IFIRYJJHHOCCHT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 192.171,
        "name": "5-methoxy-7-hydroxycoumarin",
        "notes": [
            "GC"
        ],
        "pka": "1:11:7.92",
        "pkb": "1:11:-6.95;1:12:-6.98;1:13:-4.86",
        "smiles": "COc1cc(O)cc2oc(=O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-phenyl-1-butanesulfonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-phenyl-1-butanesulfonate; 4-phenylbutane-1-sulfonate",
            "MetaCyc: CPD0-2545"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -85.67,
        "deltagerr": 1.13,
        "formula": "C10H13O3S",
        "id": "cpd34912",
        "inchikey": "PNLGRFATDRYEGI-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 213.271,
        "name": "4-phenyl-1-butanesulfonate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:-0.57",
        "pkb": "",
        "smiles": "O=S(=O)([O-])CCCCc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-propene, 2-chloro-",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-propene, 2-chloro-; 2-chloro-1-propene; 2-chloroprop-1-ene; 2-chloropropene; 2-chloropropylene; beta-chloropropene; beta-chloropropylene; isopropenyl chloride",
            "MetaCyc: CPD-16022"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.54,
        "deltagerr": 0.67,
        "formula": "C3H5Cl",
        "id": "cpd34913",
        "inchikey": "PNLQPWWBHXMFCA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 76.525,
        "name": "1-propene, 2-chloro-",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C(C)Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mesobiliverdin",
        "abstract_compound": null,
        "aliases": [
            "Name: mesobiliverdin",
            "MetaCyc: CPD-17227"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -3.92,
        "deltagerr": 8.43,
        "formula": "C33H34N4O6",
        "id": "cpd34914",
        "inchikey": "COSIETSICFTIJT-BBROENKCSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.655,
        "name": "mesobiliverdin",
        "notes": [
            "GC"
        ],
        "pka": "1:35:16.79;1:36:11.56;1:37:10.89;1:39:3.87;1:41:4.46",
        "pkb": "1:34:5.88;1:42:-2.92;1:43:-3.58",
        "smiles": "C=CC1=C(C)C(=O)N/C1=C\\c1[nH]c(/C=C2\\N=C(/C=C3\\NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4aR,10bS)-noroxomaritidine",
        "abstract_compound": null,
        "aliases": [
            "Name: (4aR,10bS)-noroxomaritidine",
            "MetaCyc: CPD-19435"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H18NO3",
        "id": "cpd34915",
        "inchikey": "VEXDOCFQMVMPHJ-HZPDHXFCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 271.315,
        "name": "(4aR,10bS)-noroxomaritidine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:18.98;1:19:9.81",
        "pkb": "1:17:7.82;1:18:-5.99;1:19:-5.11;1:20:-5.28",
        "smiles": "COc1cc2c(cc1O)C[N@@H+]1CC[C@]23C=CC(=O)C[C@@H]13",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-histidyl-L-prolylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-histidyl-L-prolylamide",
            "MetaCyc: CPD-20641"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -9.41,
        "deltagerr": 1.72,
        "formula": "C11H18N5O2",
        "id": "cpd34916",
        "inchikey": "BVQMQRWLLWQCLL-IENPIDJESA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.295,
        "name": "L-histidyl-L-prolylamide",
        "notes": [
            "GC"
        ],
        "pka": "1:13:16.01;1:14:13.09",
        "pkb": "1:12:7.55;1:15:6.08;1:17:-3.72;1:18:-5.32",
        "smiles": "NC(=O)C1CCCN1C(=O)[C@@H]([NH3+])Cc1c[nH]cn1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-5-methyl-1-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-5-methyl-1-naphthoate; 2-hydroxy-5-methyl-1-naphthoic acid",
            "MetaCyc: CPD-16911"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 7.94,
        "deltagerr": 1.63,
        "formula": "C12H9O3",
        "id": "cpd34917",
        "inchikey": "KKMAZNUSFFWQQY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 201.201,
        "name": "2-hydroxy-5-methyl-1-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:13.05;1:15:2.34",
        "pkb": "1:13:-6.31",
        "smiles": "Cc1cccc2c(C(=O)[O-])c(O)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-demethyl-7-(3-amino-3-carboxypropyl)wyosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine; yW-86",
            "MetaCyc: CPD-15399"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -129.37,
        "deltagerr": 3.66,
        "formula": "C17H22N6O7",
        "id": "cpd34918",
        "inchikey": "LJPGDRLVCXGOBU-CZJKCLCKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 422.397,
        "name": "4-demethyl-7-(3-amino-3-carboxypropyl)wyosine",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.35;1:24:14.78;1:25:13.89;1:26:12.46;1:29:0.79",
        "pkb": "1:18:9.49;1:19:1.87;1:20:-1.13;1:21:-8.94;1:24:-2.98;1:25:-3.67;1:26:-3.85",
        "smiles": "Cc1nc2[nH]c3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2c1CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pelargonidin 3-O-[2\"-O-(xylosyl)] glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: pelargonidin 3-O-[2\"-O-(xylosyl)] glucoside; pelargonidin 3-O-beta-D-sambubioside; pelargonidin 3-sambubioside",
            "MetaCyc: CPD-18091"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28O14",
        "id": "cpd34919",
        "inchikey": "NKUOSFBSKVBOJC-AOBOYTTNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 563.491,
        "name": "pelargonidin 3-O-[2\"-O-(xylosyl)] glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:8.45;1:29:7.54;1:30:6.40;1:31:14.90;1:32:14.13;1:33:13.41;1:34:12.75;1:35:12.12",
        "pkb": "1:28:-5.58;1:29:-5.87;1:30:-5.97;1:31:-3.53;1:32:-3.67;1:33:-3.65;1:34:-3.69;1:35:-3.95",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamine",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamine",
            "MetaCyc: CPD-19359"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -105.58,
        "deltagerr": 0.61,
        "formula": "C11H22NO9",
        "id": "cpd34920",
        "inchikey": "VEIVJIBQYGHAIH-AXBJHQMOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.296,
        "name": "tunicamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.33;1:14:13.20;1:15:14.82;1:16:12.68;1:17:13.86;1:18:11.83;1:19:11.17",
        "pkb": "1:12:8.23;1:13:-3.23;1:14:-3.60;1:15:-3.51;1:16:-3.68;1:17:-3.94;1:18:-4.22;1:19:-4.39",
        "smiles": "[NH3+][C@H]1C(O)O[C@H](CC(O)[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "bacillithiol-fosfomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: bacillithiol-fosfomycin",
            "MetaCyc: CPD-17277"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -580.95,
        "deltagerr": 2.03,
        "formula": "C16H27N2O14PS",
        "id": "cpd34921",
        "inchikey": "FVQZBHDUDWCYPF-LBIGFBRHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 534.428,
        "name": "bacillithiol-fosfomycin",
        "notes": [
            "GC"
        ],
        "pka": "1:18:12.06;1:22:4.77;1:23:12.97;1:24:14.37;1:26:3.13;1:28:8.36;1:29:1.51",
        "pkb": "1:17:7.75;1:23:-3.63;1:24:-3.52",
        "smiles": "CC(O)C(SC[C@H]([NH3+])C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-albendazole S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-albendazole S-oxide",
            "MetaCyc: CPD-20522"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15N3O3S",
        "id": "cpd34922",
        "inchikey": "VXTGHWHFYNYFFV-IBGZPJMESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 281.329,
        "name": "(S)-albendazole S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:17.11;1:14:8.73;1:15:13.93",
        "pkb": "1:13:4.00;1:15:-1.86;1:17:-8.80",
        "smiles": "CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-ionylideneethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-ionylideneethanol",
            "MetaCyc: CPD-20087"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.33,
        "deltagerr": 1.32,
        "formula": "C15H24O",
        "id": "cpd34923",
        "inchikey": "ZIPASMKGTOANJX-VZTBNBETSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 220.354,
        "name": "alpha-ionylideneethanol",
        "notes": [
            "GC"
        ],
        "pka": "1:16:16.44",
        "pkb": "1:16:-2.17",
        "smiles": "CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C\\CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "roseoflavin adenine dinucleotide",
        "abstract_compound": null,
        "aliases": [
            "Name: roseoflavin adenine dinucleotide",
            "MetaCyc: CPD-19840"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -494.32,
        "deltagerr": 5.5,
        "formula": "C28H34N10O15P2",
        "id": "cpd34924",
        "inchikey": "MHLHGXADKUHZGN-MZWSMYJRSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 811.574,
        "name": "roseoflavin adenine dinucleotide",
        "notes": [
            "GC"
        ],
        "pka": "1:35:6.01;1:43:12.60;1:47:3.25;1:49:1.86",
        "pkb": "1:30:4.95;1:31:-7.46;1:32:-2.03;1:36:4.03;1:43:-3.85",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1N(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassicicolin A",
        "abstract_compound": null,
        "aliases": [
            "Name: brassicicolin A",
            "MetaCyc: CPD-16853"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -488.1,
        "deltagerr": 10.39,
        "formula": "C32H48N2O14",
        "id": "cpd34925",
        "inchikey": "HNNIVTHBHPWRRF-YOFCDJDLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 684.736,
        "name": "brassicicolin A",
        "notes": [
            "GC"
        ],
        "pka": "1:21:9.72;1:22:10.32;1:37:12.19;1:38:12.79",
        "pkb": "1:35:-6.52;1:36:-7.33;1:37:-3.90;1:38:-3.90;1:39:-6.96;1:40:-7.76",
        "smiles": "CC(=O)O[C@H]([C@@H](COC(=O)[C@H](O)C(C)C)OC(=O)C(C#N)C(C)C)[C@H](OC(C)=O)[C@@H](COC(=O)[C@H](O)C(C)C)OC(=O)C(C#N)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a nascent peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: a nascent peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide",
            "MetaCyc: CPD-17968"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C89H141N6O26P2R",
        "id": "cpd34926",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a nascent peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:92:11.86;1:95:13.17;1:106:1.50;1:108:4.01;1:109:3.47;1:112:2.96;1:114:2.08",
        "pkb": "1:90:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10E,12E)-tetradec-10,12-dienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12E)-tetradec-10,12-dienoyl-CoA; (E,E)-tetradec-10,12-dienoyl-CoA",
            "MetaCyc: CPD-17803"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -190.31,
        "deltagerr": 2.55,
        "formula": "C35H54N7O17P3S",
        "id": "cpd34927",
        "inchikey": "NJQXLXFLYUSGAZ-NEWXNNIYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 969.83,
        "name": "(10E,12E)-tetradec-10,12-dienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:39:4.89;1:40:-7.46;1:41:-1.06;1:45:-3.87",
        "smiles": "C/C=C/C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-epi-hapalindole H",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-epi-hapalindole H",
            "MetaCyc: CPD-20801"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25N2",
        "id": "cpd34928",
        "inchikey": "KKBSCOYPFFECKY-MYKSZAICSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.434,
        "name": "12-epi-hapalindole H",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.96;1:19:18.16;1:23:16.78",
        "pkb": "",
        "smiles": "C#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@@H]2CC[C@@]1(C)C=C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "parthenolide",
        "abstract_compound": null,
        "aliases": [
            "Name: parthenolide",
            "MetaCyc: CPD-16766"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20O3",
        "id": "cpd34929",
        "inchikey": "KTEXNACQROZXEV-PVLRGYAZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 248.321,
        "name": "parthenolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:16:-6.88;1:18:-4.24",
        "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "p-nitrothiophenyl-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: p-nitrothiophenyl-beta-D-glucopyranoside",
            "MetaCyc: CPD-19579"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H15NO7S",
        "id": "cpd34930",
        "inchikey": "IXFOBQXJWRLXMD-ZIQFBCGOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 317.313,
        "name": "p-nitrothiophenyl-beta-D-glucopyranoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:15.06;1:15:13.35;1:16:14.45;1:17:12.46",
        "pkb": "1:14:-2.98;1:15:-3.65;1:16:-3.66;1:17:-3.77;1:20:-4.29",
        "smiles": "O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3S)-2-dodecyl-3-hydroxyhexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3S)-2-dodecyl-3-hydroxyhexadecanoate",
            "MetaCyc: CPD-19850"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -84.48,
        "deltagerr": 2.06,
        "formula": "C28H55O3",
        "id": "cpd34931",
        "inchikey": "WDJJEPPWCMLXTO-SXOMAYOGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 439.741,
        "name": "(2R,3S)-2-dodecyl-3-hydroxyhexadecanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:29:14.97;1:31:4.79",
        "pkb": "1:29:-2.93",
        "smiles": "CCCCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-Chloroindole-3-acetic_acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-Chloroindole-3-acetic_acid; 4-chloroindole-3-acetate; 4-chloroindole-3-acetic acid; 4-chloroindoleacetate; 4-chloroindoleacetic acid",
            "MetaCyc: CPD-14644"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 35.1,
        "deltagerr": 1.02,
        "formula": "C10H7ClNO2",
        "id": "cpd34932",
        "inchikey": "WNCFBCKZRJDRKZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 208.624,
        "name": "4-Chloroindole-3-acetic_acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.86;1:14:4.14",
        "pkb": "",
        "smiles": "O=C([O-])Cc1c[nH]c2cccc(Cl)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-aculose",
        "abstract_compound": null,
        "aliases": [
            "Name: L-aculose",
            "MetaCyc: CPD-15812"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -7.99,
        "deltagerr": 0.9,
        "formula": "C6H8O3",
        "id": "cpd34933",
        "inchikey": "PLYSJDAYJMFETG-NJGYIYPDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.127,
        "name": "L-aculose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:12.04",
        "pkb": "1:7:-7.45;1:8:-4.09;1:9:-4.42",
        "smiles": "C[C@@H]1O[C@H](O)C=CC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methyl-L-valyl-L-tryptophanol",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methyl-L-valyl-L-tryptophanol",
            "MetaCyc: CPD-18333"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 245.4,
        "deltagerr": 1.61,
        "formula": "C17H26N3O2",
        "id": "cpd34934",
        "inchikey": "OQYFURUBPANIIX-BBRMVZONSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 303.403,
        "name": "N-methyl-L-valyl-L-tryptophanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:16.20;1:20:14.33;1:21:15.11",
        "pkb": "1:18:9.20;1:21:-2.76;1:22:-3.25",
        "smiles": "C[NH2+][C@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R,6S,9S)-(-)-protoillud-7-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R,6S,9S)-(-)-protoillud-7-ene",
            "MetaCyc: CPD-20080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 33.04,
        "deltagerr": 4.12,
        "formula": "C15H24",
        "id": "cpd34935",
        "inchikey": "XVBFDFFOYTTYHD-OSFYFWSMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "(2S,3R,6S,9S)-(-)-protoillud-7-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucine-p-nitroanilide",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucine-p-nitroanilide",
            "MetaCyc: CPD-21239"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H18N3O3",
        "id": "cpd34936",
        "inchikey": "AXZJHDNQDSVIDR-NSHDSACASA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.292,
        "name": "L-leucine-p-nitroanilide",
        "notes": [
            "GC"
        ],
        "pka": "1:14:12.40",
        "pkb": "1:13:8.27;1:16:-5.69",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-(beta-D-xylosyl-(1->2)-beta-D-galactoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-(beta-D-xylosyl-(1->2)-beta-D-galactoside)",
            "MetaCyc: CPD-15012"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H28O15",
        "id": "cpd34937",
        "inchikey": "ZPPQIOUITZSYAO-MNOAYJSQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.498,
        "name": "cyanidin 3-O-(beta-D-xylosyl-(1->2)-beta-D-galactoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:7.46;1:29:8.14;1:30:6.39;1:31:11.51;1:33:13.75;1:34:14.35;1:35:12.84;1:36:12.23",
        "pkb": "1:28:-5.87;1:29:-6.39;1:30:-5.97;1:31:-6.34;1:33:-3.67;1:34:-3.65;1:35:-3.69;1:36:-3.95",
        "smiles": "[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,6Z)-2-hydroxy-6-(hydroxymethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,6Z)-2-hydroxy-6-(hydroxymethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione",
            "MetaCyc: CPD-18147"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -41.54,
        "deltagerr": 1.94,
        "formula": "C9H10O4",
        "id": "cpd34938",
        "inchikey": "OCYDARSQXVAYSD-XTULLQBASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.176,
        "name": "(2R,6Z)-2-hydroxy-6-(hydroxymethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.51;1:13:12.09",
        "pkb": "1:10:-5.64;1:11:-6.56;1:12:-9.88;1:13:-4.32",
        "smiles": "CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\\O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tirandamycin B",
        "abstract_compound": null,
        "aliases": [
            "Name: tirandamycin B",
            "MetaCyc: CPD-18216"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H26NO8",
        "id": "cpd34939",
        "inchikey": "LYJKREGDQDJIDC-OLLBESOUSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 433.457,
        "name": "tirandamycin B",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:14.66;1:19:18.54;1:23:11.73;1:24:13.96;1:25:5.31",
        "pkb": "1:24:-3.19;1:25:-6.25;1:28:-1.69;1:29:-4.70;1:31:-4.06",
        "smiles": "CC(/C=C/C([O-])=C1\\C(=O)CNC1=O)=C\\[C@@H](C)[C@H]1OC2(C)OC(C(=O)C3O[C@@]32CO)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cochliobolin A",
        "abstract_compound": null,
        "aliases": [
            "Name: cochliobolin A; ophiobolin A",
            "MetaCyc: CPD-18465"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -73.79,
        "deltagerr": 6.82,
        "formula": "C25H36O4",
        "id": "cpd34940",
        "inchikey": "MWYYLZRWWNBROW-HAHMYURFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 400.557,
        "name": "cochliobolin A",
        "notes": [
            "GC"
        ],
        "pka": "1:22:13.83;1:28:15.04",
        "pkb": "1:26:-5.07;1:27:-7.75;1:28:-2.99;1:29:-4.15",
        "smiles": "CC(C)=CC1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)/C(C=O)=C\\C[C@@H]23)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N6-benzoyladenine",
        "abstract_compound": null,
        "aliases": [
            "Name: N6-benzoyladenine",
            "MetaCyc: CPD-16183"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 159.11,
        "deltagerr": 1.23,
        "formula": "C12H9N5O",
        "id": "cpd34941",
        "inchikey": "QQJXZVKXNSFHRI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 239.236,
        "name": "N6-benzoyladenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:8.77;1:17:13.75",
        "pkb": "1:14:2.05;1:15:-7.34;1:16:-1.21",
        "smiles": "O=C(Nc1ncnc2nc[nH]c12)c1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-2-dodecyl-3-oxohexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-2-dodecyl-3-oxohexadecanoate; 2 myristoyl-myristate; 2-tetradecanoyl-tetradecanoate",
            "MetaCyc: CPD-19849"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -76.46,
        "deltagerr": 2.05,
        "formula": "C28H53O3",
        "id": "cpd34942",
        "inchikey": "QOSOOUXPQYWYEF-AREMUKBSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 437.725,
        "name": "(2R)-2-dodecyl-3-oxohexadecanoate",
        "notes": [
            "GC"
        ],
        "pka": "1:26:15.87;1:31:4.62",
        "pkb": "1:29:-7.60",
        "smiles": "CCCCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCCCC)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "imG2",
        "abstract_compound": null,
        "aliases": [
            "Name: imG2; isowyosine",
            "MetaCyc: CPD-15388"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -51.99,
        "deltagerr": 3.65,
        "formula": "C14H17N5O5",
        "id": "cpd34943",
        "inchikey": "BINGDNLMMYSZFR-RJNFYWFKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 335.319,
        "name": "imG2",
        "notes": [
            "GC"
        ],
        "pka": "1:17:11.01;1:20:14.78;1:21:13.89;1:22:12.47",
        "pkb": "1:15:1.48;1:16:-0.25;1:17:-8.14;1:20:-2.98;1:21:-3.67;1:22:-3.85;1:23:-6.64;1:24:-4.69",
        "smiles": "Cc1nc2[nH]c3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6-dichloro-3-(glutathion-S-yl)-hydroquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6-dichloro-3-(glutathion-S-yl)-hydroquinone",
            "MetaCyc: CPD-19761"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -269.52,
        "deltagerr": 2.4,
        "formula": "C16H18Cl2N3O8S",
        "id": "cpd34944",
        "inchikey": "MGSQNPUEAQIQMC-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 483.299,
        "name": "2,6-dichloro-3-(glutathion-S-yl)-hydroquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:20:14.13;1:21:11.91;1:22:9.78;1:25:3.18;1:26:7.12;1:29:1.67",
        "pkb": "1:19:9.14;1:22:-6.44;1:26:-7.14",
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CSc1c(O)cc(Cl)c(O)c1Cl)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3-decanoyl-4-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3-decanoyl-4-isovalerate",
            "MetaCyc: CPD-19026"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 47.47,
        "deltagerr": 1.63,
        "formula": "C27H48O13",
        "id": "cpd34945",
        "inchikey": "YCACPQDCMKYMTN-QUXAAEGESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 580.668,
        "name": "sucrose-3-decanoyl-4-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:15.00;1:29:14.47;1:30:13.39;1:33:13.92;1:34:12.49;1:35:11.89",
        "pkb": "1:28:-2.98;1:29:-2.98;1:30:-3.46;1:33:-3.69;1:34:-3.97;1:35:-4.04;1:36:-4.11;1:39:-4.71",
        "smiles": "CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one; (S)-demethyl-4-deoxygadusol",
            "MetaCyc: CPD-19220"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -87.98,
        "deltagerr": 1.7,
        "formula": "C7H9O5",
        "id": "cpd34946",
        "inchikey": "OWHGXOODGNBQRG-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 174.153,
        "name": "(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.44;1:9:4.68;1:11:13.55;1:12:14.27",
        "pkb": "1:8:-3.09;1:9:-7.31;1:10:-7.56;1:11:-4.24;1:12:-3.38",
        "smiles": "O=C1CC(O)(CO)CC([O-])=C1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "reduced coenzyme F420-6",
        "abstract_compound": null,
        "aliases": [
            "Name: reduced coenzyme F420-6; reduced factor F420-6",
            "MetaCyc: CPD-19646"
        ],
        "charge": -8,
        "comprised_of": null,
        "deltag": -1089.1,
        "deltagerr": 5.5,
        "formula": "C49H58N9O30P",
        "id": "cpd34947",
        "inchikey": "HPFIKHMESBWRLP-RUNQWZMZSA-F",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1284.013,
        "name": "reduced coenzyme F420-6",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:67:3.84;1:73:3.34;1:75:4.56;1:77:4.14;1:79:3.06;1:81:2.69;1:83:3.59;1:86:1.74",
        "pkb": "",
        "smiles": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxytrichothecene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxytrichothecene; isotrichodermol",
            "MetaCyc: CPD-18408"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H22O3",
        "id": "cpd34948",
        "inchikey": "ICJDGHMOMSQSLB-WATQRLBISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 250.337,
        "name": "3-hydroxytrichothecene",
        "notes": [
            "GC"
        ],
        "pka": "1:16:14.08",
        "pkb": "1:16:-3.20;1:17:-3.93;1:18:-4.57",
        "smiles": "CC1=CC2OC3[C@H](O)C[C@@](C)(C34CO4)[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonate; 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic acid; N, N'-diacetyl-8-epilegionaminate; N, N'-diacetyl-8-epilegionaminic acid; di-N-acetyl-8-epilegionaminic acid; diacetamido-8-epilegionaminate; diacetamido-8-epilegionaminic acid",
            "MetaCyc: CPD-18453"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -77.71,
        "deltagerr": 1.04,
        "formula": "C13H21N2O8",
        "id": "cpd34949",
        "inchikey": "ZJOSXOOPEBJBMC-RQBQOESKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.317,
        "name": "5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.38;1:15:12.88;1:16:14.97;1:19:14.32;1:21:3.16;1:22:11.11",
        "pkb": "1:16:-2.88;1:17:-1.04;1:18:-1.64;1:19:-3.10;1:22:-5.17",
        "smiles": "CC(=O)N[C@@H]([C@H](C)O)[C@@H]1O[C@](O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "prochaetoglobosin IV",
        "abstract_compound": null,
        "aliases": [
            "Name: prochaetoglobosin IV",
            "MetaCyc: CPD-17431"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C32H38N2O3",
        "id": "cpd34950",
        "inchikey": "WDTVRLZSWNFOOH-CTQYYNJESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.664,
        "name": "prochaetoglobosin IV",
        "notes": [
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        "pka": "1:5:18.76;1:33:16.17;1:34:14.40",
        "pkb": "1:35:-5.22;1:36:-2.56;1:37:-4.42",
        "smiles": "C/C1=C\\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-D-galactosyl-chenodeoxycholate",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-D-galactosyl-chenodeoxycholate",
            "MetaCyc: CPD-19690"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -295.13,
        "deltagerr": 7.42,
        "formula": "C30H50O9",
        "id": "cpd34951",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 554.72,
        "name": "beta-D-galactosyl-chenodeoxycholate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:15.03;1:32:18.30;1:35:13.19;1:36:14.42;1:37:12.20",
        "pkb": "1:31:-2.98;1:32:-1.43;1:33:-0.54;1:34:-7.19;1:35:-3.65;1:36:-3.68;1:37:-3.96;1:38:-4.40",
        "smiles": "C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "glycidol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: glycidol phosphate",
            "MetaCyc: CPD-21446"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -266.56,
        "deltagerr": 1.84,
        "formula": "C3H5O5P",
        "id": "cpd34952",
        "inchikey": "CUQAEAJXRPDBNM-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.043,
        "name": "glycidol phosphate",
        "notes": [
            "GC"
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        "pka": "1:4:1.25;1:6:6.27",
        "pkb": "1:7:-4.20",
        "smiles": "O=P([O-])([O-])OCC1CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "UDP-yelose",
        "abstract_compound": null,
        "aliases": [
            "Name: UDP-yelose",
            "MetaCyc: CPD-19697"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -561.43,
        "deltagerr": 1.51,
        "formula": "C20H26N3O19P2",
        "id": "cpd34953",
        "inchikey": "BEKACXKDEJMBLQ-VHPPXOPFSA-K",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 674.382,
        "name": "UDP-yelose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:12.65;1:22:9.70;1:27:14.12;1:29:13.19;1:30:12.10;1:31:3.36;1:35:2.75;1:37:1.70",
        "pkb": "1:27:-3.66;1:29:-3.79;1:30:-3.95",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1NC(=O)CCC(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apicidin J",
        "abstract_compound": null,
        "aliases": [
            "Name: apicidin J",
            "MetaCyc: CPD-17961"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 269.94,
        "deltagerr": 4.28,
        "formula": "C34H40N5O7",
        "id": "cpd34954",
        "inchikey": "GQKZQKVIFRYTQN-PFWSVGDOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 630.719,
        "name": "apicidin J",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:18.24;1:35:10.73;1:36:11.19;1:37:11.65;1:40:4.14",
        "pkb": "1:42:-4.25;1:44:-3.38;1:45:-5.32",
        "smiles": "COn1cc(C[C@@H]2NC(=O)[C@H](CCCCCC(=O)[O-])NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "thiomarinol E",
        "abstract_compound": null,
        "aliases": [
            "Name: thiomarinol E",
            "MetaCyc: CPD-17954"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -204.11,
        "deltagerr": 3.28,
        "formula": "C32H48N2O9S2",
        "id": "cpd34955",
        "inchikey": "DIZXGLMCRBSVBM-WCCSBUKDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.859,
        "name": "thiomarinol E",
        "notes": [
            "GC"
        ],
        "pka": "1:33:8.74;1:34:14.04;1:35:18.20;1:38:13.51;1:39:14.81;1:40:12.86",
        "pkb": "1:35:-1.40;1:38:-3.47;1:39:-3.33;1:40:-3.62;1:41:-5.03;1:43:-4.12",
        "smiles": "C/C(=C\\C(=O)OCCCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rhodamine 123",
        "abstract_compound": null,
        "aliases": [
            "Name: rhodamine 123",
            "MetaCyc: CPD-21216"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 3.96,
        "deltagerr": 4.45,
        "formula": "C21H17N2O3",
        "id": "cpd34956",
        "inchikey": "FCGVBHISQBBIQF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.377,
        "name": "rhodamine 123",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:22:7.70;1:23:2.85;1:24:-6.99",
        "smiles": "COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-hydroxy 3,6,7,4'-tetramethylquercetagetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-hydroxy 3,6,7,4'-tetramethylquercetagetin",
            "MetaCyc: CPD-14861"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -206.14,
        "deltagerr": 3.36,
        "formula": "C19H18O9",
        "id": "cpd34957",
        "inchikey": "JUMXNPKEKATCOD-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 390.346,
        "name": "2'-hydroxy 3,6,7,4'-tetramethylquercetagetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:8.36;1:21:12.52;1:22:7.62",
        "pkb": "1:20:-6.65;1:21:-5.45;1:22:-5.59;1:24:-4.32;1:25:-4.77;1:26:-6.74;1:27:-5.14;1:28:-5.59",
        "smiles": "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-methylpentanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-methylpentanoate; isocaproate",
            "MetaCyc: CPD-17493"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 29.1,
        "deltagerr": 0.4,
        "formula": "C6H11O2",
        "id": "cpd34958",
        "inchikey": "FGKJLKRYENPLQH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.152,
        "name": "4-methylpentanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:5.09",
        "pkb": "",
        "smiles": "CC(C)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N,N-trimethyl-1-dodecanaminium",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N,N-trimethyl-1-dodecanaminium; N,N,N-trimethyldodecan-1-aminium; dodecane-trimethylamine; dodecyl(trimethyl)azanium; dodecyltrimethylammonium; n-dodecyltrimethylammonium",
            "MetaCyc: CPD-14530"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 64.62,
        "deltagerr": 2.2,
        "formula": "C15H34N",
        "id": "cpd34959",
        "inchikey": "VICYBMUVWHJEFT-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.44,
        "name": "N,N,N-trimethyl-1-dodecanaminium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate; D-proline betaine",
            "MetaCyc: CPD-17175"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H13NO2",
        "id": "cpd34960",
        "inchikey": "CMUNUTVVOOHQPW-ZCFIWIBFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.185,
        "name": "(2R)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate",
        "notes": [
            "GC"
        ],
        "pka": "1:9:3.26",
        "pkb": "",
        "smiles": "C[N+]1(C)CCC[C@@H]1C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-dehydro-L-gluconate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-dehydro-L-gluconate; 5-keto-L-gluconate; L-5-ketogluconate; L-5-oxogluconate",
            "MetaCyc: CPD-14806"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -173.06,
        "deltagerr": 0.3,
        "formula": "C6H9O7",
        "id": "cpd34961",
        "inchikey": "IZSRJDGCGRAUAR-LMVFSUKVSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 193.133,
        "name": "5-dehydro-L-gluconate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.94;1:9:12.17;1:10:14.87;1:11:13.21;1:13:3.24",
        "pkb": "1:7:-3.33;1:9:-3.99;1:10:-3.77;1:11:-4.26",
        "smiles": "O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(dihydroxymethyl)-2-hydroxy-2H-pyran-3(6H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(dihydroxymethyl)-2-hydroxy-2H-pyran-3(6H)-one; cortalcerone",
            "MetaCyc: CPD-17902"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.4,
        "deltagerr": 1.31,
        "formula": "C6H8O5",
        "id": "cpd34962",
        "inchikey": "CCBGJZIXYONESN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.126,
        "name": "2-(dihydroxymethyl)-2-hydroxy-2H-pyran-3(6H)-one",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.53;1:8:11.12;1:9:13.05;1:10:8.67",
        "pkb": "1:7:-7.34;1:8:-4.75;1:9:-4.75;1:10:-5.56;1:11:-4.43",
        "smiles": "O=C1C=CCOC1(O)C(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isoomphadione",
        "abstract_compound": null,
        "aliases": [
            "Name: isoomphadione",
            "MetaCyc: CPD-20162"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -17.11,
        "deltagerr": 4.0,
        "formula": "C15H20O2",
        "id": "cpd34963",
        "inchikey": "JMDSVFSLIQKRFD-LIEMUPCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 232.322,
        "name": "isoomphadione",
        "notes": [
            "GC"
        ],
        "pka": "1:9:17.44",
        "pkb": "1:16:-5.15;1:17:-7.70",
        "smiles": "C[C@H]1C(=O)C=C2[C@@H]1CC(C)(C)C(=O)[C@@H]1C[C@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "decylplastoquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: decylplastoquinone",
            "MetaCyc: CPD-17761"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 225.48,
        "deltagerr": 2.04,
        "formula": "C18H28O2",
        "id": "cpd34964",
        "inchikey": "APNQQQRDLMWNLM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.418,
        "name": "decylplastoquinone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:19:-7.61",
        "smiles": "CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-bromoacetyl CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-bromoacetyl CoA; 2-bromoacetyl coenzyme A",
            "MetaCyc: CPD-19601"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C23H33BrN7O17P3S",
        "id": "cpd34965",
        "inchikey": "RNBXHSPQPNFOKA-GRFIIANRSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 884.436,
        "name": "2-bromoacetyl CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:12.61;1:37:0.92;1:39:5.94;1:40:0.83;1:42:3.27",
        "pkb": "1:28:4.89;1:29:-7.46;1:30:-1.06;1:34:-3.87",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CBr",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-7-epi-12-hydroxyjasmonoyl-L-phenylalanine",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-7-epi-12-hydroxyjasmonoyl-L-phenylalanine; (+)-7-iso-12-hydroxyjasmonoyl-L-phenylalanine; (+)-7-iso-12OH-JA-Phe",
            "MetaCyc: CPD-19818"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -100.48,
        "deltagerr": 1.42,
        "formula": "C21H26NO5",
        "id": "cpd34966",
        "inchikey": "VDKUVTCFUXVZCC-QLAVEODCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 372.44,
        "name": "(+)-7-epi-12-hydroxyjasmonoyl-L-phenylalanine",
        "notes": [
            "GC"
        ],
        "pka": "1:22:14.10;1:23:16.79;1:27:3.97",
        "pkb": "1:23:-2.02;1:24:-7.46;1:25:-1.20",
        "smiles": "O=C(C[C@H]1CCC(=O)[C@H]1C/C=C\\CCO)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2E,11Z,14Z,17Z)-eicosatetraenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (2E,11Z,14Z,17Z)-eicosatetraenoyl-CoA; (2E,11Z,14Z,17Z)-icosa-2,11,14,17-tetraenoyl-CoA; (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA",
            "MetaCyc: CPD-14420"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -65.34,
        "deltagerr": 3.16,
        "formula": "C41H62N7O17P3S",
        "id": "cpd34967",
        "inchikey": "YJKOIKYLHSMLHC-ATRRWJJYSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1049.959,
        "name": "(2E,11Z,14Z,17Z)-eicosatetraenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:51:12.61;1:54:0.92;1:56:5.94;1:57:0.83;1:59:3.27",
        "pkb": "1:45:4.89;1:46:-7.46;1:47:-1.06;1:51:-3.87",
        "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-L-threonine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-L-threonine; NN-acetylthreonine",
            "MetaCyc: CPD-20330"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -55.61,
        "deltagerr": 0.48,
        "formula": "C6H10NO4",
        "id": "cpd34968",
        "inchikey": "PEDXUVCGOLSNLQ-WUJLRWPWSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 160.149,
        "name": "N-acetyl-L-threonine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:13.04;1:8:14.91;1:11:3.74",
        "pkb": "1:8:-2.95;1:9:-1.87",
        "smiles": "CC(=O)N[C@H](C(=O)[O-])[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "elematrien-12-oate",
        "abstract_compound": null,
        "aliases": [
            "Name: elematrien-12-oate; elematrien-12-oic acid",
            "MetaCyc: CPD-16770"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 200.81,
        "deltagerr": 2.22,
        "formula": "C15H21O2",
        "id": "cpd34969",
        "inchikey": "VQBGYOCLKVDPDS-ILWWEHDPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.33,
        "name": "elematrien-12-oate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:4.95",
        "pkb": "",
        "smiles": "C=C[C@]1(C)CC[C@@H](C(=C)C(=O)[O-])CC1C(=C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6,7-dichloro-L-tryptophan",
        "abstract_compound": null,
        "aliases": [
            "Name: 6,7-dichloro-L-tryptophan",
            "MetaCyc: CPD-20614"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -33.8,
        "deltagerr": 1.87,
        "formula": "C11H10Cl2N2O2",
        "id": "cpd34970",
        "inchikey": "FWPPTMJFWIEUPY-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.118,
        "name": "6,7-dichloro-L-tryptophan",
        "notes": [
            "GC"
        ],
        "pka": "1:15:14.87;1:16:1.82",
        "pkb": "1:14:9.40",
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2c(Cl)c(Cl)ccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,5,6,8-tetrahydroxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,5,6,8-tetrahydroxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one; YWA1",
            "MetaCyc: CPD-18255"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -102.09,
        "deltagerr": 3.52,
        "formula": "C14H12O6",
        "id": "cpd34971",
        "inchikey": "RTYDQIKVNMHQMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 276.245,
        "name": "2,5,6,8-tetrahydroxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.30;1:15:10.11;1:16:8.84;1:18:7.89;1:19:11.92",
        "pkb": "1:15:-6.09;1:16:-6.24;1:17:-7.96;1:18:-5.53;1:19:-4.16;1:20:-5.06",
        "smiles": "CC1(O)CC(=O)c2c(cc3cc(O)cc(O)c3c2O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol; valienol",
            "MetaCyc: CPD-18795"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.31,
        "deltagerr": 1.44,
        "formula": "C7H12O5",
        "id": "cpd34972",
        "inchikey": "PJPGMULJEYSZBS-VZFHVOOUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.169,
        "name": "(1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.02;1:9:14.41;1:10:15.56;1:11:12.65;1:12:13.56",
        "pkb": "1:8:-2.77;1:9:-3.36;1:10:-3.47;1:11:-3.64;1:12:-3.64",
        "smiles": "OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-hydroxy-3-isocyanochromen-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-hydroxy-3-isocyanochromen-2-one",
            "MetaCyc: CPD-20761"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H6NO3",
        "id": "cpd34973",
        "inchikey": "XUAVFYKHALMMBF-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.154,
        "name": "7-hydroxy-3-isocyanochromen-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:1:16.43;1:12:7.36",
        "pkb": "1:12:-7.24;1:13:-8.18",
        "smiles": "C#[N+]c1cc2ccc(O)cc2oc1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-deoxycarminomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-deoxycarminomycin",
            "MetaCyc: CPD-15792"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 14.98,
        "deltagerr": 6.11,
        "formula": "C26H28NO9",
        "id": "cpd34974",
        "inchikey": "IVTIJSPMQMJSEQ-JJZGBLJQSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 498.508,
        "name": "12-deoxycarminomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:2:18.53;1:29:8.33;1:30:13.68;1:32:7.56;1:34:12.76",
        "pkb": "1:27:9.63;1:29:-5.65;1:30:-3.40;1:32:-5.76;1:34:-3.76;1:35:-5.26;1:36:-4.34",
        "smiles": "CC(=O)[C@]1(O)Cc2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-glucarolactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-glucarolactone; D-glucaro-1,4-lactone; glucaro-1,4-lactone",
            "MetaCyc: CPD-17141"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -259.0,
        "deltagerr": 1.1,
        "formula": "C6H7O7",
        "id": "cpd34975",
        "inchikey": "XECPAIJNBXCOBO-YDQMYBSPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.117,
        "name": "1,4-glucarolactone",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.93;1:8:11.62;1:9:13.10;1:10:3.06",
        "pkb": "1:7:-3.75;1:8:-4.26;1:9:-4.27;1:12:-7.45",
        "smiles": "O=C([O-])C(O)[C@H]1OC(=O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-6-deoxy-alpha-D-altrose",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-6-deoxy-alpha-D-altrose",
            "MetaCyc: CPD-20462"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -636.85,
        "deltagerr": 3.68,
        "formula": "C16H23N5O15P2",
        "id": "cpd34976",
        "inchikey": "LQEBEXMHBLQMDB-AVOXIQDMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 587.33,
        "name": "GDP-6-deoxy-alpha-D-altrose",
        "notes": [
            "GC"
        ],
        "pka": "1:20:10.15;1:22:13.26;1:23:13.99;1:24:14.82;1:25:12.59;1:26:12.03;1:29:3.18;1:31:1.73",
        "pkb": "1:22:-3.61;1:23:-3.67;1:24:-3.68;1:25:-3.85;1:26:-3.96",
        "smiles": "C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "adlupulone",
        "abstract_compound": null,
        "aliases": [
            "Name: adlupulone",
            "MetaCyc: CPD-19790"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.89,
        "deltagerr": 2.55,
        "formula": "C26H37O4",
        "id": "cpd34977",
        "inchikey": "QXPOWGXRDUFAQW-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 413.576,
        "name": "adlupulone",
        "notes": [
            "GC"
        ],
        "pka": "1:28:4.95;1:29:8.12",
        "pkb": "1:27:-8.39;1:28:-7.19;1:29:-6.14",
        "smiles": "CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1S)-1,23,25-trihydroxy-24-oxocalciol",
        "abstract_compound": null,
        "aliases": [
            "Name: (1S)-1,23,25-trihydroxy-24-oxocalciol; 1,23,25-trihydroxy-24-oxocholecalciferol; 23-hydroxy-24-oxocalcitriol",
            "MetaCyc: CPD-15060"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.48,
        "deltagerr": 7.49,
        "formula": "C27H42O5",
        "id": "cpd34978",
        "inchikey": "ARRIBDAUGOLZSJ-BAPALZOMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 446.626,
        "name": "(1S)-1,23,25-trihydroxy-24-oxocalciol",
        "notes": [
            "GC"
        ],
        "pka": "1:28:15.30;1:29:14.48;1:30:13.06;1:32:13.72",
        "pkb": "1:28:-2.76;1:29:-3.02;1:30:-3.54;1:31:-8.60;1:32:-3.47",
        "smiles": "C=C1/C(=C/C=C2\\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(O)C(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide-lipid A (E. coli R2 core type)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide-lipid A (E. coli R2 core type); lipid A-core oligosaccharide (E. coli R2 core type)",
            "MetaCyc: CPD-21354"
        ],
        "charge": -10,
        "comprised_of": null,
        "deltag": -3247.13,
        "deltagerr": 18.96,
        "formula": "C163H283N3O88P4",
        "id": "cpd34979",
        "inchikey": "IVXQMJFHNMCXLB-DFGPCFHVSA-D",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 3816.891,
        "name": "core oligosaccharide-lipid A (E. coli R2 core type)",
        "notes": [
            "GC"
        ],
        "pka": "1:213:1.46;1:214:5.62;1:216:0.97;1:217:5.17;1:218:0.14;1:220:6.01;1:222:0.59;1:223:6.51",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "10-formyl-5,6,7,8-tetrahydromethanopterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 10-formyl-5,6,7,8-tetrahydromethanopterin; 10-formyl-H4MPT; 10-formyl-THMPT; 10-formyl-tetrahydromethanopterin; N10-formyl-5,6,7,8-tetrahydromethanopterin",
            "MetaCyc: CPD-19570"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -575.04,
        "deltagerr": 3.62,
        "formula": "C31H42N6O17P",
        "id": "cpd34980",
        "inchikey": "RMLJOXFKWZWZHU-CAFBYHECSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 801.677,
        "name": "10-formyl-5,6,7,8-tetrahydromethanopterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:36:7.82;1:42:4.05;1:43:13.14;1:44:13.98;1:45:12.22;1:48:3.23;1:50:1.80",
        "pkb": "1:35:0.61;1:43:-3.61;1:44:-3.68;1:45:-3.95",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N[C@H]1[C@@H](C)N(C=O)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-6-[1-hydroxyethyl]-7-methyl-7,8-dihydropterin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-6-[1-hydroxyethyl]-7-methyl-7,8-dihydropterin",
            "MetaCyc: CPD-16953"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -5.29,
        "deltagerr": 2.58,
        "formula": "C9H13N5O2",
        "id": "cpd34981",
        "inchikey": "GHRBCDHNYSUFRN-IUYQGCFVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 223.234,
        "name": "2-amino-6-[1-hydroxyethyl]-7-methyl-7,8-dihydropterin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:3:18.79;1:10:17.53;1:11:19.20;1:14:7.62;1:15:14.32",
        "pkb": "1:10:-1.58;1:12:0.53;1:13:-4.71;1:15:-3.11",
        "smiles": "C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-(beta-D-ribosyl)adenosine 5'(P1),5''(P2)-cyclic diphosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-(beta-D-ribosyl)adenosine 5'(P1),5''(P2)-cyclic diphosphate; cyclic ADP-ribose; cyclic adenosine diphosphate ribose",
            "MetaCyc: CPD-14880"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H20N5O13P2",
        "id": "cpd34982",
        "inchikey": "RSEFDAKYCYLNIE-KEOHHSTQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 540.296,
        "name": "N1-(beta-D-ribosyl)adenosine 5'(P1),5''(P2)-cyclic diphosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:21:13.56;1:22:14.17;1:23:11.65;1:24:12.51;1:26:0.95;1:28:1.91",
        "pkb": "1:17:3.27;1:18:-8.38;1:21:-3.73;1:22:-3.67;1:23:-4.22;1:24:-3.85",
        "smiles": "Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12-ethyl-71,71-dihydroxy-8-isobutylbacteriochlorophyllide c",
        "abstract_compound": null,
        "aliases": [
            "Name: 12-ethyl-71,71-dihydroxy-8-isobutylbacteriochlorophyllide c",
            "MetaCyc: CPD-19768"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H40MgN4O6",
        "id": "cpd34983",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 661.051,
        "name": "12-ethyl-71,71-dihydroxy-8-isobutylbacteriochlorophyllide c",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.18;1:42:14.88;1:45:4.11;1:46:13.71;1:47:11.73",
        "pkb": "1:42:-2.86;1:43:-7.66;1:46:-4.10;1:47:-4.10",
        "smiles": "CCc1c2c3n4c1C=c1c(CC(C)C)c(C(O)O)c5[nH]1~[Mg]41n4c(c(C(C)O)c(C)c4C(C)=C4[C@@H](C)[C@H](CCC(=O)[O-])C(=C3CC2=O)N4~1)C=5",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Nitroxyl",
        "abstract_compound": null,
        "aliases": [
            "Name: Nitroxyl; azanone; mononitroxyl; nitrosyl hydride; nitroxyl; oxidanimine; oxyamine",
            "MetaCyc: CPD-14557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 11.82,
        "deltagerr": 0.72,
        "formula": "HNO",
        "id": "cpd34984",
        "inchikey": "ODUCDPQEXGNKDN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 31.014,
        "name": "Nitroxyl",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:2:1.49",
        "smiles": "N=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hexenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hexenoate",
            "MetaCyc: CPD-17686"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 28.18,
        "deltagerr": 0.52,
        "formula": "C6H9O2",
        "id": "cpd34985",
        "inchikey": "XUDOZULIAWNMIU-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 113.136,
        "name": "5-hexenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:4.99",
        "pkb": "",
        "smiles": "C=CCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gentamicin A (2'')-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: gentamicin A (2'')-phosphate",
            "MetaCyc: CPD-17666"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -149.13,
        "deltagerr": 2.63,
        "formula": "C18H39N4O13P",
        "id": "cpd34986",
        "inchikey": "PXSUGBVAGZNENQ-RXPIPMLDSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.499,
        "name": "gentamicin A (2'')-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:12.80;1:27:13.40;1:28:0.47;1:29:5.50",
        "pkb": "1:19:9.14;1:20:7.48;1:21:8.19;1:22:9.72;1:25:-3.63;1:27:-3.63",
        "smiles": "C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-methyl-4-O-[2-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-methyl-4-O-[2-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
            "MetaCyc: CPD-18686"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -32.12,
        "deltagerr": 2.11,
        "formula": "C28H42O15",
        "id": "cpd34987",
        "inchikey": "LPVDUZISXSXHBM-DMGADHFWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 618.631,
        "name": "O-methyl-4-O-[2-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:14.28;1:30:13.52;1:31:13.08;1:32:12.65;1:33:12.12",
        "pkb": "1:29:-3.61;1:30:-3.62;1:31:-3.62;1:32:-3.68;1:33:-3.95;1:35:-3.76;1:36:-4.24;1:38:-4.73",
        "smiles": "COC(=O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 4-isovaleroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 4-isovaleroyl-3'-isovalerate; sucrose 4-isovaleroyl-3'-isovaleric acid",
            "MetaCyc: CPD-19613"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -57.79,
        "deltagerr": 1.45,
        "formula": "C22H38O13",
        "id": "cpd34988",
        "inchikey": "MEOQZOZNHJAYBW-POETZREFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 510.534,
        "name": "sucrose 4-isovaleroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:14.99;1:24:14.47;1:25:13.43;1:28:12.87;1:29:13.93;1:30:12.16",
        "pkb": "1:23:-2.98;1:24:-2.98;1:25:-3.46;1:28:-3.70;1:29:-3.69;1:30:-3.95;1:31:-4.11;1:34:-4.71",
        "smiles": "CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "previridicatumtoxin",
        "abstract_compound": null,
        "aliases": [
            "Name: previridicatumtoxin",
            "MetaCyc: CPD-17871"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -246.96,
        "deltagerr": 6.9,
        "formula": "C30H32NO10",
        "id": "cpd34989",
        "inchikey": "KQHILJSZLCTZEG-BJTDMJNKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 566.583,
        "name": "previridicatumtoxin",
        "notes": [
            "GC"
        ],
        "pka": "1:31:15.58;1:32:8.86;1:33:5.15;1:34:7.63;1:35:14.11;1:39:12.73;1:40:10.20",
        "pkb": "1:32:-6.30;1:33:-6.32;1:34:-5.81;1:35:-3.74;1:38:-1.39;1:39:-4.08;1:40:-4.95",
        "smiles": "COc1cc(O)c2c(O)c3c(c(C/C=C(\\C)CCC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC([O-])=C(C(N)=O)C(=O)[C@@]1(O)C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(4-hydroxy-3-methoxybenzoyl)-3-(hydroxymethyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(4-hydroxy-3-methoxybenzoyl)-3-(hydroxymethyl)oxolan-2-one",
            "MetaCyc: CPD-20980"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -160.68,
        "deltagerr": 1.51,
        "formula": "C13H14O6",
        "id": "cpd34990",
        "inchikey": "BTVGOSGLWMFBFA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 266.25,
        "name": "4-(4-hydroxy-3-methoxybenzoyl)-3-(hydroxymethyl)oxolan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:9:14.55;1:14:15.66;1:15:8.24",
        "pkb": "1:14:-2.71;1:15:-6.07;1:16:-7.73;1:17:-6.98;1:18:-4.89",
        "smiles": "COc1cc(C(=O)C2COC(=O)C2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hercynylselenocysteine S-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: hercynylselenocysteine S-oxide; hercynylselenocysteine sulfoxide",
            "MetaCyc: CPD-17042"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H20N4O5Se",
        "id": "cpd34991",
        "inchikey": "MOIMZSCPBVAWBK-PTZMPWRZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 379.274,
        "name": "hercynylselenocysteine S-oxide",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.51;1:14:10.11;1:17:0.95;1:20:2.52",
        "pkb": "1:13:8.22;1:15:4.01",
        "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c([Se](=O)C[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,5-dibromo-3-(3,5-dibromo-2-methoxyphenyl)-2-methoxybenzene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,5-dibromo-3-(3,5-dibromo-2-methoxyphenyl)-2-methoxybenzene; 3,3',5,5'-tetrabromo-2,2'-bianisole; 3,3',5,5'-tetrabromo-2,2'-bimethoxybenzene",
            "MetaCyc: CPD-20557"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 31.62,
        "deltagerr": 5.72,
        "formula": "C14H10Br4O2",
        "id": "cpd34992",
        "inchikey": "GENAEPUYESSXBW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 529.848,
        "name": "1,5-dibromo-3-(3,5-dibromo-2-methoxyphenyl)-2-methoxybenzene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:19:-4.59;1:20:-5.20",
        "smiles": "COc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,4-diamino-2-butanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,4-diamino-2-butanol; 2-hydroxyputrescine",
            "MetaCyc: CPD-20029"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -44.06,
        "deltagerr": 0.51,
        "formula": "C4H14N2O",
        "id": "cpd34993",
        "inchikey": "HXMVNCMPQGPRLN-UHFFFAOYSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 106.167,
        "name": "1,4-diamino-2-butanol",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.86",
        "pkb": "1:5:10.03;1:6:9.38;1:7:-2.86",
        "smiles": "[NH3+]CCC(O)C[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
        "abstract_compound": null,
        "aliases": [
            "Name: N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
            "MetaCyc: CPD-21013"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -51.88,
        "deltagerr": 1.57,
        "formula": "C13H29N2O2",
        "id": "cpd34994",
        "inchikey": "GBUKOJBEYSUIQV-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 245.384,
        "name": "N3-decanoyl-N3-hydroxy-1,3-diaminopropane",
        "notes": [
            "GC"
        ],
        "pka": "1:17:8.32",
        "pkb": "1:14:9.52;1:16:-6.40;1:17:-5.70",
        "smiles": "CCCCCCCCCC(=O)N(O)CCC[NH3+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methyl-fusarubinlactone",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methyl-fusarubinlactone",
            "MetaCyc: CPD-18197"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -196.23,
        "deltagerr": 3.0,
        "formula": "C16H14O8",
        "id": "cpd34995",
        "inchikey": "AMGBYYVWJBYSHU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 334.282,
        "name": "8-O-methyl-fusarubinlactone",
        "notes": [
            "GC"
        ],
        "pka": "1:5:15.80;1:18:9.27;1:21:12.08",
        "pkb": "1:17:-8.70;1:18:-4.71;1:20:-7.12;1:21:-4.08;1:22:-4.60;1:23:-5.22",
        "smiles": "COc1cc(OC)c2c(c1O)C(=O)C1=C(C(=O)OC(C)(O)C1)C2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ophiobola-1,7,18-triene",
        "abstract_compound": null,
        "aliases": [
            "Name: ophiobola-1,7,18-triene",
            "MetaCyc: CPD-18467"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 109.21,
        "deltagerr": 4.81,
        "formula": "C25H40",
        "id": "cpd34996",
        "inchikey": "LEKZSODPLNANJP-HSUIKMJQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 340.591,
        "name": "ophiobola-1,7,18-triene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "C=C1CC[C@@H]2/C(C)=C\\C[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-[(3S)-(3-amino-3-carboxypropyl)-4-methyl]wyosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-[(3S)-(3-amino-3-carboxypropyl)-4-methyl]wyosine; yW-72",
            "MetaCyc: CPD-15401"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -117.1,
        "deltagerr": 3.78,
        "formula": "C18H24N6O7",
        "id": "cpd34997",
        "inchikey": "WFCOGXPRDSFHPT-MVUWLLKNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.424,
        "name": "7-[(3S)-(3-amino-3-carboxypropyl)-4-methyl]wyosine",
        "notes": [
            "GC"
        ],
        "pka": "1:25:14.78;1:26:13.89;1:27:12.46;1:30:0.96",
        "pkb": "1:19:9.51;1:20:2.70;1:21:-2.06;1:25:-2.98;1:26:-3.67;1:27:-3.85",
        "smiles": "Cc1nc2n(C)c3c(ncn3C3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2c1CCC([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GDP-valienol",
        "abstract_compound": null,
        "aliases": [
            "Name: GDP-valienol",
            "MetaCyc: CPD-18787"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -621.16,
        "deltagerr": 3.33,
        "formula": "C17H23N5O15P2",
        "id": "cpd34998",
        "inchikey": "SBXHHXUHVHYPDE-MHBHFZIQSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.341,
        "name": "GDP-valienol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.15;1:24:14.98;1:25:12.85;1:26:13.58;1:27:14.13;1:28:12.26;1:31:3.25;1:33:1.83",
        "pkb": "1:24:-3.47;1:25:-3.66;1:26:-3.67;1:27:-3.64;1:28:-3.85",
        "smiles": "Nc1nc2c(ncn2C2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N,N,N-trimethylaminomethaneboronate",
        "abstract_compound": null,
        "aliases": [
            "Name: N,N,N-trimethylaminomethaneboronate",
            "MetaCyc: CPD-19598"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H13BNO2",
        "id": "cpd34999",
        "inchikey": "ZEHYOSKORAYDFX-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 117.964,
        "name": "N,N,N-trimethylaminomethaneboronate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:8.17;1:8:12.62",
        "pkb": "1:7:-5.65;1:8:-5.65",
        "smiles": "C[N+](C)(C)CB(O)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-6-hydrouracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-6-hydrouracil",
            "MetaCyc: CPD-18015"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.49,
        "deltagerr": 0.85,
        "formula": "C4H6N2O3",
        "id": "cpd35000",
        "inchikey": "RFKUZJDCLCWCDQ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 130.103,
        "name": "5-hydroxy-6-hydrouracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:18.61;1:6:11.39;1:7:13.09",
        "pkb": "1:7:-3.79;1:9:-8.34",
        "smiles": "O=C1NCC(O)C(=O)N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,4E)-2-amino-5-({[(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanamido]methanimidoyl}amino)pent-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,4E)-2-amino-5-({[(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanamido]methanimidoyl}amino)pent-4-enoate",
            "MetaCyc: CPD-18937"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 172.8,
        "deltagerr": 1.62,
        "formula": "C18H24N5O4",
        "id": "cpd35001",
        "inchikey": "XIEXSAVJORFUFN-UMVKEKTISA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 373.411,
        "name": "(2R,4E)-2-amino-5-({[(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanamido]methanimidoyl}amino)pent-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:22:16.14;1:23:11.02;1:24:13.04;1:27:1.92",
        "pkb": "1:19:9.30;1:20:8.49;1:21:-1.23;1:24:-3.77",
        "smiles": "C[C@H](c1c[nH]c2ccccc12)[C@H](O)C(=O)NC(=[NH2+])N/C=C/C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(S)-isoorientaline",
        "abstract_compound": null,
        "aliases": [
            "Name: (S)-isoorientaline",
            "MetaCyc: CPD-21510"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -32.49,
        "deltagerr": 2.44,
        "formula": "C19H24NO4",
        "id": "cpd35002",
        "inchikey": "OKPOKMCPHKVCPP-HNNXBMFYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 329.395,
        "name": "(S)-isoorientaline",
        "notes": [
            "GC"
        ],
        "pka": "1:21:10.41;1:22:9.78",
        "pkb": "1:20:8.06;1:21:-5.07;1:22:-5.10;1:23:-5.00;1:24:-5.60",
        "smiles": "COc1cc(C[C@H]2c3cc(OC)c(O)cc3CC[NH+]2C)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "difficidin",
        "abstract_compound": null,
        "aliases": [
            "Name: difficidin",
            "MetaCyc: CPD-21474"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -129.69,
        "deltagerr": 3.56,
        "formula": "C31H43O6P",
        "id": "cpd35003",
        "inchikey": "ZUWUQYGHRURWCL-XUIVTPDHSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 542.651,
        "name": "difficidin",
        "notes": [
            "GC"
        ],
        "pka": "1:33:1.88;1:35:6.91",
        "pkb": "1:32:-7.09",
        "smiles": "C=C/C=C(\\C)CCC1C/C=C/C=C(\\C)C(OP(=O)([O-])[O-])CCC/C=C\\C=C/C=C/CC(C)C(=C)CC(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-kolavenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-kolavenol",
            "MetaCyc: CPD-20435"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 17.21,
        "deltagerr": 3.44,
        "formula": "C20H34O",
        "id": "cpd35004",
        "inchikey": "PQTMZYKTDFKGKV-UUMJGGROSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "(-)-kolavenol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:16.33",
        "pkb": "1:21:-2.22",
        "smiles": "CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/CO)[C@H](C)CC[C@@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "coelimycin P1",
        "abstract_compound": null,
        "aliases": [
            "Name: coelimycin P1",
            "MetaCyc: CPD-19921"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -44.28,
        "deltagerr": 2.38,
        "formula": "C17H21N2O4S",
        "id": "cpd35005",
        "inchikey": "RHGMVWUZXGSXCT-IAGKGVPHSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.416,
        "name": "coelimycin P1",
        "notes": [
            "GC"
        ],
        "pka": "1:19:12.31",
        "pkb": "1:18:7.57;1:20:-2.01;1:21:-8.36",
        "smiles": "C/C=C/C(=O)/C1=C/C(=C2/C=CCC[NH2+]2)SC[C@H](NC(C)=O)C(=O)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Xyl-Rha3S",
        "abstract_compound": null,
        "aliases": [
            "Name: Xyl-Rha3S; beta-D-xylosyl-L-rhamnopyranose 3-sulfate",
            "MetaCyc: CPD-17749"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -416.81,
        "deltagerr": 2.86,
        "formula": "C11H19O12S",
        "id": "cpd35006",
        "inchikey": "XHUMMILEZMVFRA-LTNZHTCXSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.324,
        "name": "Xyl-Rha3S",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:12:13.62;1:13:14.83;1:14:12.25;1:15:13.06;1:16:11.26;1:19:-1.86",
        "pkb": "1:12:-3.53;1:13:-3.67;1:14:-3.95;1:15:-3.98;1:16:-4.39;1:20:-4.07;1:21:-4.67",
        "smiles": "C[C@@H]1OC(O)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S)-2-amino-4-pent-4-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S)-2-amino-4-pent-4-enoate; (2S)-2-amino-4-pentenoate; L-allylglycine",
            "MetaCyc: CPD-19411"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 22.85,
        "deltagerr": 0.48,
        "formula": "C5H9NO2",
        "id": "cpd35007",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 115.132,
        "name": "(2S)-2-amino-4-pent-4-enoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:2.60",
        "pkb": "1:6:9.48",
        "smiles": "C=CC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
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        "abbreviation": "3-sulfinopropanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfinopropanoyl-CoA; 3-sulfinopropionyl coenzyme A; 3-sulfinopropionyl-CoA",
            "MetaCyc: CPD-16582"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C24H35N7O19P3S2",
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        "inchikey": "NQBUSKKVOLGOGY-IEXPHMLFSA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 882.617,
        "name": "3-sulfinopropanoyl-CoA",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:37:0.69;1:39:5.94;1:40:2.23;1:42:3.29;1:45:0.80",
        "pkb": "1:28:4.89;1:29:-7.46;1:30:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS(=O)[O-]",
        "source": "Primary Database"
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    {
        "abbreviation": "dTDP group",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP group",
            "MetaCyc: DTDP-GROUP"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H14N2O11P2",
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        "is_core": 0,
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        "mass": 400.175,
        "name": "dTDP group",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1',4'-dihydroxy-gamma-ionylideneacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 1',4'-dihydroxy-gamma-ionylideneacetate; 1',4'-dihydroxy-gamma-ionylideneacetic acid",
            "MetaCyc: CPD-20470"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -64.81,
        "deltagerr": 2.6,
        "formula": "C15H21O4",
        "id": "cpd35010",
        "inchikey": "AVTDYKVJXAJNCH-FUZQYHGZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 265.328,
        "name": "1',4'-dihydroxy-gamma-ionylideneacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:15.19;1:18:4.55;1:19:13.46",
        "pkb": "1:16:-2.72;1:19:-3.47",
        "smiles": "C=C1C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CuCl2",
        "abstract_compound": null,
        "aliases": [
            "Name: copper bichloride; copper chloride; cupric chloride",
            "MetaCyc: CPD-16552"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "Cl2Cu",
        "id": "cpd35011",
        "inchikey": "ORTQZVOHEJQUHG-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 134.452,
        "name": "CuCl2",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cl[Cu]Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: (3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl beta-D-glucopyranoside; compound K; ginsenoside C-K",
            "MetaCyc: CPD-15450"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -233.24,
        "deltagerr": 9.85,
        "formula": "C36H62O8",
        "id": "cpd35012",
        "inchikey": "FVIZARNDLVOMSU-KRGTZXDDSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 622.881,
        "name": "(3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl beta-D-glucopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:37:14.78;1:38:15.27;1:39:19.49;1:40:13.19;1:41:14.30;1:42:12.21",
        "pkb": "1:37:-2.98;1:38:-2.84;1:39:-0.83;1:40:-3.65;1:41:-3.68;1:42:-3.95;1:43:-4.95;1:44:-4.09",
        "smiles": "CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-D-mannose 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-D-mannose 6-phosphate; aldehydo-D-mannose-6-P",
            "MetaCyc: CPD-15980"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -428.46,
        "deltagerr": 0.83,
        "formula": "C6H11O9P",
        "id": "cpd35013",
        "inchikey": "VFRROHXSMXFLSN-KVTDHHQDSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 258.121,
        "name": "aldehydo-D-mannose 6-phosphate",
        "notes": [
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        "pka": "1:8:12.26;1:9:15.15;1:10:13.09;1:11:14.10;1:12:1.49;1:14:6.52",
        "pkb": "1:7:-7.63;1:8:-3.89;1:9:-3.54;1:10:-3.68;1:11:-3.65",
        "smiles": "O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3',4',5'-trimethylmyricetin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3',4',5'-trimethylmyricetin; myricetin 3',4',5'-trimethyl ether",
            "MetaCyc: CPD-14936"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -172.61,
        "deltagerr": 3.11,
        "formula": "C18H15O8",
        "id": "cpd35014",
        "inchikey": "LHNLHJJGLDWGFS-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 360.32,
        "name": "3',4',5'-trimethylmyricetin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:6.38;1:20:7.94;1:22:9.51",
        "pkb": "1:19:-7.70;1:20:-6.40;1:21:-8.91;1:22:-3.95;1:23:-4.41;1:24:-5.36;1:25:-4.92;1:26:-5.85",
        "smiles": "COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc(OC)c1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ara2-Me",
        "abstract_compound": null,
        "aliases": [
            "Name: Ara2-Me; beta-L-arabinofuranosyl-(1->2)-1-O-methyl-beta-L-arabinofuranose",
            "MetaCyc: CPD-15098"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -94.98,
        "deltagerr": 0.83,
        "formula": "C11H20O9",
        "id": "cpd35015",
        "inchikey": "OCEFQDBLDIGMHD-IKJCIIIXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 296.274,
        "name": "Ara2-Me",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:12:15.03;1:13:14.49;1:14:13.82;1:15:12.99;1:16:12.19",
        "pkb": "1:12:-2.98;1:13:-2.98;1:14:-3.68;1:15:-3.69;1:16:-3.95;1:17:-3.89;1:18:-5.03;1:19:-4.44",
        "smiles": "CO[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4'R)-11'-hydroxy-10'-methoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.04,12]dodecane]-'(12'),2,5,8',10'-pentaen-4-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4'R)-11'-hydroxy-10'-methoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.04,12]dodecane]-'(12'),2,5,8',10'-pentaen-4-one",
            "MetaCyc: CPD-20728"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H18NO3",
        "id": "cpd35016",
        "inchikey": "LCAZZISCNMBVKG-GFCCVEGCSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 283.326,
        "name": "(4'R)-11'-hydroxy-10'-methoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.04,12]dodecane]-'(12'),2,5,8',10'-pentaen-4-one",
        "notes": [
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        ],
        "pka": "1:20:9.89",
        "pkb": "1:18:8.60;1:19:-5.73;1:20:-5.15;1:21:-5.03",
        "smiles": "COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3[NH2+]CC2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-hydroxy-deoxybrevianamide E",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-hydroxy-deoxybrevianamide E",
            "MetaCyc: CPD-17356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 216.44,
        "deltagerr": 2.71,
        "formula": "C21H25N3O3",
        "id": "cpd35017",
        "inchikey": "DHOZDQLRUFUUQZ-IRXDYDNUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.447,
        "name": "6-hydroxy-deoxybrevianamide E",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:18.26;1:22:16.43;1:23:11.51;1:25:9.51",
        "pkb": "1:25:-5.53;1:26:-4.04;1:27:-5.94",
        "smiles": "C=CC(C)(C)c1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxypropyl-beta-cyclodextrin",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxypropyl-beta-cyclodextrin; HP-beta-CD",
            "MetaCyc: CPD0-2595"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxypropyl-beta-cyclodextrin",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "galactosyl-(glucosyl)3-(heptosyl)4-Kdo2-lipid A-bisphosphate-phosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: galactosyl-(glucosyl)3-(heptosyl)4-Kdo2-lipid A-bisphosphate-phosphoethanolamine; lipid A-core-phosphoethanolamine (hep I); phosphoethanolamine modifed Lipid A",
            "MetaCyc: CPD-15238"
        ],
        "charge": -9,
        "comprised_of": null,
        "deltag": -3633.04,
        "deltagerr": 20.48,
        "formula": "C172H302N4O97P5",
        "id": "cpd35019",
        "inchikey": "RDALGFXTAQKXFW-XJEIIPFKSA-E",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4133.115,
        "name": "galactosyl-(glucosyl)3-(heptosyl)4-Kdo2-lipid A-bisphosphate-phosphoethanolamine",
        "notes": [
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        ],
        "pka": "1:227:0.81;1:228:5.87;1:229:0.30;1:231:5.35;1:233:1.30;1:234:6.44;1:235:3.26;1:237:1.97",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])OP(=O)([O-])OCC[NH3+])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylserine (1-cis-vaccenoyl, 2-palmitoleoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (1-cis-vaccenoyl, 2-palmitoleoyl)",
            "MetaCyc: CPD-18364"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -372.91,
        "deltagerr": 2.92,
        "formula": "C40H73NO10P",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 758.991,
        "name": "phosphatidylserine (1-cis-vaccenoyl, 2-palmitoleoyl)",
        "notes": [
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            "EQ"
        ],
        "pka": "1:44:1.47;1:47:2.18",
        "pkb": "1:41:9.38;1:42:-6.74;1:43:-7.35",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxy-leucine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxy-leucine; 5-hydroxyleucine",
            "MetaCyc: CPD-17723"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 7.52,
        "deltagerr": 0.38,
        "formula": "C6H13NO3",
        "id": "cpd35021",
        "inchikey": "SDCAQJCTUOFAKD-UHNVWZDZSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.174,
        "name": "5-hydroxy-leucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.48;1:10:2.46",
        "pkb": "1:7:9.22;1:8:-2.59",
        "smiles": "C[C@@H](CO)C[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,3-epoxypropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,3-epoxypropane; 1,3-propylene oxide; 1,3-trimethylene oxide; oxetane",
            "MetaCyc: CPD-19460"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 32.08,
        "deltagerr": 1.14,
        "formula": "C3H6O",
        "id": "cpd35022",
        "inchikey": "AHHWIHXENZJRFG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 58.08,
        "name": "1,3-epoxypropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:4:-4.12",
        "smiles": "C1COC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylwelwitindolinone B isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylwelwitindolinone B isothiocyanate",
            "MetaCyc: CPD-20811"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H23ClN2O2S",
        "id": "cpd35023",
        "inchikey": "RBPIZRWOMRMEOB-AGRNFKIVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 414.949,
        "name": "N-methylwelwitindolinone B isothiocyanate",
        "notes": [
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        ],
        "pka": "1:17:12.13",
        "pkb": "1:24:-3.08;1:26:-8.56;1:27:-3.77",
        "smiles": "C=C[C@]1(C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3C)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-ethylpentylamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-ethylpentylamine; 3-aminoheptane; 3-heptanamine; heptan-3-amine",
            "MetaCyc: CPD-14701"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 174.43,
        "deltagerr": 0.59,
        "formula": "C7H18N",
        "id": "cpd35024",
        "inchikey": "SRMHHEPXZLWKOK-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 116.226,
        "name": "1-ethylpentylamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:8:10.46",
        "smiles": "CCCCC([NH3+])CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lanosta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: lanosta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate; lanosteryl oleate",
            "MetaCyc: CPD-16016"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.57,
        "deltagerr": 9.72,
        "formula": "C48H82O2",
        "id": "cpd35025",
        "inchikey": "DKYFEOWQCCNWLB-GYZZQDEESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 691.175,
        "name": "lanosta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:49:-7.04",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-methylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: Coalpha-[alpha-(benzimidazolyl)]-Cobeta-methylcobamide; benzimidazolyl methylcobamide",
            "MetaCyc: CPD-20874"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C61H87CoN13O14P",
        "id": "cpd35026",
        "inchikey": "QQOMQMPMJMBHAH-GTPYGKMOSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1316.341,
        "name": "Coalpha-[alpha-(benzimidazolyl)]-Cobeta-methylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:61:16.04;1:67:15.30;1:74:14.50;1:82:12.58;1:84:1.82",
        "pkb": "1:74:-2.98;1:78:-0.94;1:80:-1.43;1:81:-0.44;1:82:-3.87",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9ccccc96)[Co-3]753(C)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-thioribothymidine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-thioribothymidine; 4-thiouridine; s4T",
            "MetaCyc: CPD-20747"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C9H12N2O5S",
        "id": "cpd35027",
        "inchikey": "ZLOIGESWDJYCTF-XVFCMESISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.264,
        "name": "4-thioribothymidine",
        "notes": [
            "GC"
        ],
        "pka": "1:10:7.90;1:12:14.79;1:13:13.94;1:14:12.56",
        "pkb": "1:12:-2.98;1:13:-3.66;1:14:-3.79;1:15:-9.99;1:16:-4.33",
        "smiles": "O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ferriheme d1",
        "abstract_compound": null,
        "aliases": [
            "Name: ferriheme d1",
            "MetaCyc: CPD-17066"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H26FeN4O10",
        "id": "cpd35028",
        "inchikey": "ONXKIQAXUAPAPM-FSQDTXDGSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 706.447,
        "name": "ferriheme d1",
        "notes": [
            "GC"
        ],
        "pka": "1:39:3.09;1:42:2.63;1:44:3.90;1:45:3.46",
        "pkb": "1:47:-9.25;1:48:-8.64",
        "smiles": "Cc1c(CCC(=O)[O-])c2n3c1C=C1C(=O)[C@](C)(CC(=O)[O-])C4=[N+]1[Fe-]31n3c(c(C)c(/C=C/C(=O)[O-])c3=C2)=CC2=[N+]1C(=C4)C(=O)[C@]2(C)CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,7,4'-trimethylquercetin 2'-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,7,4'-trimethylquercetin 2'-O-beta-D-glucoside",
            "MetaCyc: CPD-14858"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -339.79,
        "deltagerr": 3.76,
        "formula": "C24H26O13",
        "id": "cpd35029",
        "inchikey": "CYANQHOGPUFIAL-ZWOIFGKBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 522.462,
        "name": "3,7,4'-trimethylquercetin 2'-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:25:15.03;1:26:7.15;1:27:13.20;1:28:8.83;1:30:14.42;1:31:12.20",
        "pkb": "1:25:-2.98;1:26:-6.45;1:27:-3.65;1:28:-5.47;1:30:-3.68;1:31:-3.95;1:32:-4.99;1:36:-4.27",
        "smiles": "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: diphenyl ether",
            "MetaCyc: CPD-18739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 115.4,
        "deltagerr": 1.47,
        "formula": "C12H10O",
        "id": "cpd35030",
        "inchikey": "USIUVYZYUHIAEV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 170.21,
        "name": "diphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:13:-3.69",
        "smiles": "c1ccc(Oc2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside; 2,4-dinitrophenyl-2-fluoro-2-deoxy-beta-D-glucopyranoside",
            "MetaCyc: CPD-20477"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H13FN2O9",
        "id": "cpd35031",
        "inchikey": "UFSBFVZQJZMIOU-PRFVCTMUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 348.241,
        "name": "2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside",
        "notes": [
            "GC"
        ],
        "pka": "1:3:19.02;1:16:14.79;1:17:13.93;1:18:12.53",
        "pkb": "1:16:-2.98;1:17:-3.65;1:18:-3.81;1:23:-5.52;1:24:-4.33",
        "smiles": "O=[N+]([O-])c1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "antibiotic T",
        "abstract_compound": null,
        "aliases": [
            "Name: antibiotic T; crotocin",
            "MetaCyc: CPD-18598"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C19H24O5",
        "id": "cpd35032",
        "inchikey": "LAQCZBYXNRANFU-MYVHMNARSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 332.396,
        "name": "antibiotic T",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:20:-6.80;1:21:-4.73;1:22:-3.75;1:24:-4.24",
        "smiles": "C/C=C\\C(=O)O[C@@H]1CC2OC3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@]1(C)C21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyanidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyanidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
            "MetaCyc: CPD-15284"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H23O15",
        "id": "cpd35033",
        "inchikey": "ROSVQRYSFQBSRT-FOQZLENISA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 562.44,
        "name": "cyanidin 3-O-(6\"-O-malyl-beta-D-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:26:7.46;1:27:8.14;1:28:6.39;1:29:11.53;1:30:14.27;1:33:13.67;1:34:12.35;1:36:3.13",
        "pkb": "1:26:-5.87;1:27:-6.39;1:28:-5.97;1:29:-6.34;1:30:-3.91;1:33:-3.68;1:34:-3.95",
        "smiles": "O=C(C[C@@H](O)C(=O)[O-])OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-firefly luciferyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: L-firefly luciferyl-CoA; L-photinus luciferyl-CoA",
            "MetaCyc: CPD-20207"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -749.15,
        "deltagerr": 4.86,
        "formula": "C32H38N9O18P3S3",
        "id": "cpd35034",
        "inchikey": "UIZNKBFSRZHFMA-UMHTZZNJSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1025.803,
        "name": "L-firefly luciferyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:42:9.22;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06;1:42:-5.53",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CSC(c2nc3ccc(O)cc3s2)=N1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methacrylamide",
        "abstract_compound": null,
        "aliases": [
            "Name: methacrylamide",
            "MetaCyc: CPD-15585"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 44.82,
        "deltagerr": 0.55,
        "formula": "C4H7NO",
        "id": "cpd35035",
        "inchikey": "FQPSGWSUVKBHSU-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 85.105,
        "name": "methacrylamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.77",
        "pkb": "1:6:-0.08",
        "smiles": "C=C(C)C(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(methylenecyclopropyl)acetyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (methylenecyclopropyl)acetyl-CoA; (methylenecyclopropyl)acetyl-coenzyme A",
            "MetaCyc: CPD-20989"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -719.17,
        "deltagerr": 4.49,
        "formula": "C27H38N7O17P3S",
        "id": "cpd35036",
        "inchikey": "LRZLYYOBCYKACZ-SNIDVWGTSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 857.615,
        "name": "(methylenecyclopropyl)acetyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:37:12.61;1:40:0.92;1:42:5.94;1:43:0.83;1:45:3.27",
        "pkb": "1:31:4.89;1:32:-7.46;1:33:-1.06;1:37:-3.87",
        "smiles": "C=C1CC1CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trimethyl-tetracosyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trimethyl-tetracosyl-CoA; C27-mycolipanoyl-CoA",
            "MetaCyc: CPD-18586"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 88.32,
        "deltagerr": 3.18,
        "formula": "C48H84N7O17P3S",
        "id": "cpd35037",
        "inchikey": "LDHXBVBUURJVEO-AHGXZKOZSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1156.21,
        "name": "2,4,6-trimethyl-tetracosyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:57:12.61;1:61:0.92;1:63:5.94;1:64:0.83;1:66:3.27",
        "pkb": "1:52:4.89;1:53:-7.46;1:54:-1.06;1:57:-3.87",
        "smiles": "CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4'-bromodiphenyl ether",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4'-bromodiphenyl ether",
            "MetaCyc: CPD-18744"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 100.26,
        "deltagerr": 2.11,
        "formula": "C12H8Br2O",
        "id": "cpd35038",
        "inchikey": "ALSVFJIXSNRBLE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.003,
        "name": "4,4'-bromodiphenyl ether",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:15:-3.70",
        "smiles": "Brc1cccc(Oc2cccc(Br)c2)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-7-methoxy-5-methyl-1-naphthoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-7-methoxy-5-methyl-1-naphthoate; 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid",
            "MetaCyc: CPD-16519"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -17.99,
        "deltagerr": 1.97,
        "formula": "C13H11O4",
        "id": "cpd35039",
        "inchikey": "LYGUXQMPYLCEGL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.227,
        "name": "2-hydroxy-7-methoxy-5-methyl-1-naphthoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.04;1:16:2.31",
        "pkb": "1:14:-6.31;1:17:-4.83",
        "smiles": "COc1cc(C)c2ccc(O)c(C(=O)[O-])c2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "hematinate",
        "abstract_compound": null,
        "aliases": [
            "Name: hematinate; hematinic acid",
            "MetaCyc: CPD-18928"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -80.61,
        "deltagerr": 1.59,
        "formula": "C8H8NO4",
        "id": "cpd35040",
        "inchikey": "ZAFOEDODWZIXMO-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.155,
        "name": "hematinate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:10.53;1:11:4.06",
        "pkb": "1:12:-3.93",
        "smiles": "CC1=C(CCC(=O)[O-])C(=O)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-octatrienyl-2-amino-3-hydroxycyclopent-2-enone",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-octatrienyl-2-amino-3-hydroxycyclopent-2-enone",
            "MetaCyc: CPD-16941"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 107.05,
        "deltagerr": 2.17,
        "formula": "C13H14NO3",
        "id": "cpd35041",
        "inchikey": "BWPSBDLRBZYTLS-ICDJNDDTSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 233.266,
        "name": "2,4,6-octatrienyl-2-amino-3-hydroxycyclopent-2-enone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.69;1:15:5.38",
        "pkb": "1:15:-7.00;1:17:-3.85",
        "smiles": "C/C=C/C=C/C=C/C(=O)NC1=C([O-])CCC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chlorophenylhydrazine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chlorophenylhydrazine",
            "MetaCyc: CPD-21336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 38.78,
        "deltagerr": 1.13,
        "formula": "C6H7ClN2",
        "id": "cpd35042",
        "inchikey": "GHGPIPTUDQZJJS-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.588,
        "name": "2-chlorophenylhydrazine",
        "notes": [
            "GC"
        ],
        "pka": "1:9:18.33",
        "pkb": "1:8:4.87;1:9:-3.83",
        "smiles": "NNc1ccccc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[hydroperoxy-(4-glucosyl-hydroxyphenyl)methyl]-6-hydroxy-1-benzofuran-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[hydroperoxy-(4-glucosyl-hydroxyphenyl)methyl]-6-hydroxy-1-benzofuran-3-one",
            "MetaCyc: CPD-17478"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -295.61,
        "deltagerr": 3.11,
        "formula": "C21H22O11",
        "id": "cpd35043",
        "inchikey": "NPIHSZVTLIVPAU-FFXKVATBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 450.398,
        "name": "2-[hydroperoxy-(4-glucosyl-hydroxyphenyl)methyl]-6-hydroxy-1-benzofuran-3-one",
        "notes": [
            "GC"
        ],
        "pka": "1:20:9.15;1:22:15.03;1:23:7.44;1:25:13.21;1:26:14.42;1:27:12.32;1:28:11.63",
        "pkb": "1:22:-2.98;1:23:-6.69;1:25:-3.65;1:26:-3.68;1:27:-3.95;1:28:-4.24;1:31:-4.40",
        "smiles": "O=C1c2ccc(O)cc2OC1C(OO)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5,9,13,17-tetramethyloctadeca-2,4,6,8,12,16-hexaenal",
        "abstract_compound": null,
        "aliases": [
            "Name: 5,9,13,17-tetramethyloctadeca-2,4,6,8,12,16-hexaenal; apo-14'-zeta-carotenal",
            "MetaCyc: CPD-21190"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 107.02,
        "deltagerr": 2.88,
        "formula": "C22H32O",
        "id": "cpd35044",
        "inchikey": "RGFOUBMCEINVTD-GIZFXIFGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.494,
        "name": "5,9,13,17-tetramethyloctadeca-2,4,6,8,12,16-hexaenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:23:-4.26",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[(1R)-1-acetamidoethyl]phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: [(1R)-1-acetamidoethyl]phosphonate",
            "MetaCyc: CPD-19242"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -147.62,
        "deltagerr": 1.77,
        "formula": "C4H9NO4P",
        "id": "cpd35045",
        "inchikey": "OWNNFWRGXJDEEX-SCSAIBSYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 165.085,
        "name": "[(1R)-1-acetamidoethyl]phosphonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.06;1:8:8.03;1:9:1.50",
        "pkb": "1:6:-2.08",
        "smiles": "CC(=O)N[C@@H](C)P(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-carboxyphylloquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-carboxyphylloquinone",
            "MetaCyc: CPD-21320"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.15,
        "deltagerr": 2.26,
        "formula": "C31H43O4",
        "id": "cpd35046",
        "inchikey": "WHEVDLSYJXZTSV-FCDQGJHFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 479.678,
        "name": "omega-carboxyphylloquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:35:5.00",
        "pkb": "1:32:-7.22;1:33:-9.16",
        "smiles": "CC1=C(C/C=C(\\C)CCCC(C)CCCC(C)CCCC(C)C(=O)[O-])C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20,21-diprenylterpendole I",
        "abstract_compound": null,
        "aliases": [
            "Name: 20,21-diprenylterpendole I",
            "MetaCyc: CPD-17199"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C37H51NO5",
        "id": "cpd35047",
        "inchikey": "HLCKUKPXCBHDAV-UYJLGJPISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 589.814,
        "name": "20,21-diprenylterpendole I",
        "notes": [
            "GC"
        ],
        "pka": "1:38:16.78;1:39:12.77;1:40:14.39;1:41:13.37",
        "pkb": "1:39:-3.66;1:40:-3.13;1:41:-3.60;1:42:-3.95;1:43:-4.61",
        "smiles": "CC(C)=CCc1ccc2[nH]c3c(c2c1CC=C(C)C)C[C@@H]1CC[C@@]2(O)C45OC4C(O)[C@@H](C(C)(C)O)O[C@H]5CC[C@]2(C)[C@@]31C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diethyl thiosulfinate",
        "abstract_compound": null,
        "aliases": [
            "Name: diethyl thiosulfinate",
            "MetaCyc: CPD-17446"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C4H10OS2",
        "id": "cpd35048",
        "inchikey": "FIWQKOIUXFENIV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 138.242,
        "name": "diethyl thiosulfinate",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:5:-5.62",
        "smiles": "CCSS(=O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pravastatin acid",
        "abstract_compound": null,
        "aliases": [
            "Name: pravastatin acid",
            "MetaCyc: CPD-16945"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -208.11,
        "deltagerr": 2.0,
        "formula": "C23H35O7",
        "id": "cpd35049",
        "inchikey": "TUZYXOIXSAXUGO-PZSHMICQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 423.525,
        "name": "pravastatin acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:24:15.08;1:25:14.53;1:26:15.66;1:28:4.21",
        "pkb": "1:24:-2.72;1:25:-2.89;1:26:-2.84;1:29:-7.08",
        "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,2-dihydroxyspheroidene",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,2-dihydroxyspheroidene; spheroiden-2,2-diol",
            "MetaCyc: CPD-16860"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 158.49,
        "deltagerr": 6.4,
        "formula": "C41H60O3",
        "id": "cpd35050",
        "inchikey": "YCYFTLOJTFQQOD-FZFXUSNISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.923,
        "name": "2,2-dihydroxyspheroidene",
        "notes": [
            "GC"
        ],
        "pka": "1:42:10.49;1:43:12.41",
        "pkb": "1:42:-4.64;1:43:-4.64;1:44:-4.18",
        "smiles": "COC(C)(C)C(O)(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-phenyloxirane",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-phenyloxirane; (R)-styrene oxide",
            "MetaCyc: CPD-19035"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 83.53,
        "deltagerr": 1.05,
        "formula": "C8H8O",
        "id": "cpd35051",
        "inchikey": "AWMVMTVKBNGEAK-QMMMGPOBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 120.151,
        "name": "(R)-2-phenyloxirane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:9:-4.21",
        "smiles": "c1ccc([C@@H]2CO2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-alpha-D-glucopyranosyl-D-galactopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-alpha-D-glucopyranosyl-D-galactopyranose",
            "MetaCyc: CPD0-2536"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": null,
        "id": "cpd35052",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-O-alpha-D-glucopyranosyl-D-galactopyranose",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(6S)-5-formyl-tetrahydrofolate di-L-glutamate",
        "abstract_compound": null,
        "aliases": [
            "Name: (6S)-5-formyl-tetrahydrofolate di-L-glutamate; 5-CHO-THF di-L-glutamate; 5-formyl-H4F di-L-glutamate; 5-formyl-THF di-L-glutamate; N5-formyl-H4F di-L-glutamate; N5-formyl-H4PteGlu2; N5-formyl-THF di-L-glutamate; n5-formyltetrahydrofolate di-L-glutamate",
            "MetaCyc: CPD-17113"
        ],
        "charge": -3,
        "comprised_of": null,
        "deltag": -249.73,
        "deltagerr": 3.36,
        "formula": "C25H27N8O10",
        "id": "cpd35053",
        "inchikey": "QZHOZGNCYBQAQZ-JYJNAYRXSA-K",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 599.536,
        "name": "(6S)-5-formyl-tetrahydrofolate di-L-glutamate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:27:19.95;1:29:13.93;1:32:7.79;1:37:4.38;1:40:2.65;1:42:3.81",
        "pkb": "1:27:3.28;1:31:-0.52",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3E)-2-amino-4-[(2R)-2-amino-3-hydroxypropoxy]but-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3E)-2-amino-4-[(2R)-2-amino-3-hydroxypropoxy]but-3-enoate; rhizobitoxine",
            "MetaCyc: CPD-20103"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -121.3,
        "deltagerr": 0.84,
        "formula": "C7H15N2O4",
        "id": "cpd35054",
        "inchikey": "SLUXPOIDTZWGCG-GONBATFASA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 191.206,
        "name": "(2S,3E)-2-amino-4-[(2R)-2-amino-3-hydroxypropoxy]but-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.05;1:12:2.17",
        "pkb": "1:8:9.31;1:9:8.68;1:10:-2.78;1:13:-6.03",
        "smiles": "[NH3+][C@@H](/C=C/OC[C@H]([NH3+])CO)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-cembratriene-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-cembratriene-ol",
            "MetaCyc: CPD-18854"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 347.18,
        "deltagerr": 3.46,
        "formula": "C20H34O",
        "id": "cpd35055",
        "inchikey": "YAPXSYXFLHDPCK-ZNHPEVNCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "alpha-cembratriene-ol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:18.59",
        "pkb": "1:21:-1.23",
        "smiles": "C/C1=C\\CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5E)-3-amino-4-sulfanyl-5-(sulfanylmethylidene)pyrrolidin-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (5E)-3-amino-4-sulfanyl-5-(sulfanylmethylidene)pyrrolidin-2-one",
            "MetaCyc: CPD-18202"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 8.62,
        "deltagerr": 2.64,
        "formula": "C5H9N2OS2",
        "id": "cpd35056",
        "inchikey": "BQADNJZQJRCGIG-OWOJBTEDSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 177.259,
        "name": "(5E)-3-amino-4-sulfanyl-5-(sulfanylmethylidene)pyrrolidin-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.22;1:9:7.28;1:10:9.52",
        "pkb": "1:6:8.09;1:8:-9.88",
        "smiles": "[NH3+]C1C(=O)N/C(=C/S)C1S",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-DNT",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-DNT; 3,4-dinitrotoluene",
            "MetaCyc: CPD-18110"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C7H6N2O4",
        "id": "cpd35057",
        "inchikey": "INYDMNPNDHRJQJ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 182.135,
        "name": "3,4-DNT",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-S-cysteinyldopaquinone",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-S-cysteinyldopaquinone",
            "MetaCyc: CPD-20262"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -181.87,
        "deltagerr": 1.59,
        "formula": "C12H14N2O6S",
        "id": "cpd35058",
        "inchikey": "HOKJXHGZPDVBLS-BQBZGAKWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.312,
        "name": "5-S-cysteinyldopaquinone",
        "notes": [
            "GC"
        ],
        "pka": "1:17:1.49;1:19:2.09",
        "pkb": "1:13:9.53;1:14:8.84;1:16:-9.49",
        "smiles": "[NH3+][C@@H](CC1=CC(=O)C(=O)C(SC[C@H]([NH3+])C(=O)[O-])=C1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8,12-bis(2-carboxyethyl)-19-formyl-3,7,13,18-tetramethyl-3,17-divinylbiladiene-ab-1,15(21H)-dione",
        "abstract_compound": null,
        "aliases": [
            "Name: 8,12-bis(2-carboxyethyl)-19-formyl-3,7,13,18-tetramethyl-3,17-divinylbiladiene-ab-1,15(21H)-dione; mycobilin a",
            "MetaCyc: CPD-19716"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -18.35,
        "deltagerr": 7.29,
        "formula": "C34H32N4O7",
        "id": "cpd35059",
        "inchikey": "FGIWERLBODFBEY-BKHCZYBLSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 608.649,
        "name": "8,12-bis(2-carboxyethyl)-19-formyl-3,7,13,18-tetramethyl-3,17-divinylbiladiene-ab-1,15(21H)-dione",
        "notes": [
            "GC"
        ],
        "pka": "1:36:13.50;1:37:11.74;1:38:10.94;1:41:4.25;1:43:3.62",
        "pkb": "1:35:5.66;1:39:-7.56;1:45:-3.43",
        "smiles": "C=CC1=C(C)/C(=C\\C2=N/C(=C/c3[nH]c(C(=O)c4[nH]c(C=O)c(C)c4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-chlorosulfonyl-5-dimethylaminonaphthalene",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-chlorosulfonyl-5-dimethylaminonaphthalene; 5-(dimethylamino)naphthalene-1-sulfonyl chloride; dansyl chloride",
            "MetaCyc: CPD-20469"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C12H12ClNO2S",
        "id": "cpd35060",
        "inchikey": "XPDXVDYUQZHFPV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 269.745,
        "name": "1-chlorosulfonyl-5-dimethylaminonaphthalene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:14:4.59",
        "smiles": "CN(C)c1cccc2c(S(=O)(=O)Cl)cccc12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-ADON",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-ADON; 3-acetyldeoxynivalenol",
            "MetaCyc: CPD-18419"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O7",
        "id": "cpd35061",
        "inchikey": "ADFIQZBYNGPCGY-ZVGXDTLWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 338.357,
        "name": "3-ADON",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.00;1:21:12.77",
        "pkb": "1:18:-2.84;1:19:-7.14;1:20:-6.40;1:21:-3.77;1:22:-3.93;1:24:-4.57",
        "smiles": "CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C=C(C)C(=O)[C@@H](O)[C@@]12CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-amorpha-4,7(11)-diene",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-amorpha-4,7(11)-diene",
            "MetaCyc: CPD-18510"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.8,
        "deltagerr": 3.06,
        "formula": "C15H24",
        "id": "cpd35062",
        "inchikey": "YBEONGKDMARZSS-AEGPPILISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "(-)-amorpha-4,7(11)-diene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C[C@@H]2C(=C(C)C)CC[C@H](C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(11Z)-etherolenate",
        "abstract_compound": null,
        "aliases": [
            "Name: (11Z)-etherolenate; (11Z)-etherolenic acid; (9Z,11Z,1'E,3'Z)-12-(1'E,3'Z-hexadienyloxy)-9,11-dodecadienoic acid; (9Z,11Z,1'E,3'Z)-12-(1'E,3'Z-hexadienyloxy)-9,11-dodecadienonate",
            "MetaCyc: CPD-21301"
        ],
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        "formula": "C18H27O3",
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        "mass": 291.409,
        "name": "(11Z)-etherolenate",
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        "pka": "1:19:4.99",
        "pkb": "1:21:-5.16",
        "smiles": "CC/C=C\\C=C\\O/C=C\\C=C/CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
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        "abbreviation": "3-hexaprenyl-4-hydroxyphenol",
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        "aliases": [
            "Name: 3-hexaprenyl-4-hydroxyphenol; 4-HP",
            "MetaCyc: CPD-15203"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 613.44,
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        "formula": "C36H54O2",
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        "mass": 518.821,
        "name": "3-hexaprenyl-4-hydroxyphenol",
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            "EQU"
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        "pka": "1:37:11.42;1:38:9.53",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-L-gulopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-L-gulopyranose; beta-L-gulose",
            "MetaCyc: CPD-15625"
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        "linked_compound": null,
        "mass": 180.157,
        "name": "beta-L-gulopyranose",
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            "EQU"
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        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
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        "smiles": "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4,4-dihydroxyzeaxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 4,4-dihydroxyzeaxanthin",
            "MetaCyc: CPD-20423"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 78.83,
        "deltagerr": 6.11,
        "formula": "C40H56O4",
        "id": "cpd35066",
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 600.88,
        "name": "4,4-dihydroxyzeaxanthin",
        "notes": [
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        "pka": "1:41:18.91;1:42:14.79;1:43:10.47;1:44:12.38",
        "pkb": "1:41:-1.09;1:42:-3.60;1:43:-4.65;1:44:-4.65",
        "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)(O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-myristoyl-L-carnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-myristoyl-L-carnitine; O-tetradecanoyl-L-carnitine",
            "MetaCyc: CPD-19740"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.84,
        "deltagerr": 2.37,
        "formula": "C21H41NO4",
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        "inchikey": "PSHXNVGSVNEJBD-LJQANCHMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
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        "linked_compound": null,
        "mass": 371.559,
        "name": "O-myristoyl-L-carnitine",
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        "pka": "1:24:4.22",
        "pkb": "1:25:-7.06",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "andiconin",
        "abstract_compound": null,
        "aliases": [
            "Name: andiconin",
            "MetaCyc: CPD-17336"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H30O5",
        "id": "cpd35068",
        "inchikey": "PIZDGYFPLPPVBP-NPEZIVKXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 410.509,
        "name": "andiconin",
        "notes": [
            "GC"
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        "pka": "1:16:9.86",
        "pkb": "1:26:-5.05;1:27:-8.66;1:28:-7.01;1:29:-7.73",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,3R)-2,3,4-trihydroxybutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,3R)-2,3,4-trihydroxybutanoate; D-threonate",
            "MetaCyc: CPD-19876"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -195.82,
        "deltagerr": 0.51,
        "formula": "C4H7O5",
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        "linked_compound": null,
        "mass": 135.096,
        "name": "(2S,3R)-2,3,4-trihydroxybutanoate",
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        "smiles": "O=C([O-])[C@@H](O)[C@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-3-hydroxytetradecanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-3-hydroxytetradecanoyl-CoA; (R)-3-hydroxytetradecanoyl-CoA",
            "MetaCyc: CPD-14923"
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        "charge": -4,
        "comprised_of": null,
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        "linked_compound": null,
        "mass": 989.861,
        "name": "(3R)-3-hydroxytetradecanoyl-CoA",
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        "pka": "1:46:12.61;1:49:0.92;1:51:5.94;1:52:0.83;1:54:3.27",
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        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C.p.482",
        "abstract_compound": null,
        "aliases": [
            "Name: C.p.482; dihydroisopentenyldehydrorhodopin",
            "MetaCyc: CPD-18005"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 242.8,
        "deltagerr": 6.96,
        "formula": "C45H66O",
        "id": "cpd35071",
        "inchikey": "DBNMXBPBTSCRMV-DHRLHYKWSA-N",
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        "is_core": 0,
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        "mass": 623.016,
        "name": "C.p.482",
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        "pka": "1:46:19.47",
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        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CC[C@H](CC=C(C)C)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "mercaptohistidine",
        "abstract_compound": null,
        "aliases": [
            "Name: mercaptohistidine",
            "MetaCyc: CPD-17094"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -43.13,
        "deltagerr": 1.35,
        "formula": "C6H9N3O2S",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.216,
        "name": "mercaptohistidine",
        "notes": [
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        "pka": "1:8:18.12;1:10:1.65;1:12:7.66",
        "pkb": "1:7:9.53;1:9:4.96",
        "smiles": "[NH3+][C@@H](Cc1[nH]cnc1S)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "benzalkonium",
        "abstract_compound": null,
        "aliases": [
            "Name: benzalkonium",
            "MetaCyc: CPD-20900"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 101.49,
        "deltagerr": 2.35,
        "formula": "C21H38N",
        "id": "cpd35073",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 304.538,
        "name": "benzalkonium",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:20:18.11",
        "pkb": "",
        "smiles": "CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "DNM",
        "abstract_compound": null,
        "aliases": [
            "Name: DNM; deoxynybomycin",
            "MetaCyc: CPD-20133"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H14N2O3",
        "id": "cpd35074",
        "inchikey": "SBTFHJGTXHMDPR-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 282.298,
        "name": "DNM",
        "notes": [
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        "pka": "",
        "pkb": "1:19:-1.31;1:20:-1.98;1:21:-5.76",
        "smiles": "Cc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4CO3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-carboxy-5-(dihydroxymethyl)furan",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-carboxy-5-(dihydroxymethyl)furan; 5-(dihydroxymethyl)furan-2-carboxylate",
            "MetaCyc: CPD-17103"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -160.8,
        "deltagerr": 1.4,
        "formula": "C6H5O5",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 157.102,
        "name": "2-carboxy-5-(dihydroxymethyl)furan",
        "notes": [
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        "pka": "1:7:10.60;1:8:12.64;1:10:3.11",
        "pkb": "1:7:-4.68;1:8:-4.68;1:11:-3.19",
        "smiles": "O=C([O-])c1ccc(C(O)O)o1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-methyl-4-O-[2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
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        "aliases": [
            "Name: O-methyl-4-O-[2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate; O-methyl-4-O-triglycosyl-hydroxybenzoate (ambiguous); p-HBAD-II",
            "MetaCyc: CPD-18619"
        ],
        "charge": 0,
        "comprised_of": null,
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        "id": "cpd35076",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 646.684,
        "name": "O-methyl-4-O-[2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate",
        "notes": [
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            "EQ",
            "EQU"
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        "pka": "1:31:13.52;1:32:12.96;1:33:12.23",
        "pkb": "1:31:-3.62;1:32:-3.62;1:33:-3.95;1:35:-3.50;1:36:-4.23;1:37:-3.92;1:38:-4.95;1:40:-4.54",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine I",
        "abstract_compound": null,
        "aliases": [
            "Name: a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine I",
            "MetaCyc: CPD-21409"
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        "charge": 2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "is_cofactor": 0,
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a partially deacetylated poly-beta-1,6-N-acetyl-D-glucosamine I",
        "notes": [
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        "source": "Primary Database"
    },
    {
        "abbreviation": "glucosyl-(heptosyl)3-glucosyluronate-Kdo2-lipid A-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: glucosyl-(heptosyl)3-glucosyluronate-Kdo2-lipid A-phosphate",
            "MetaCyc: CPD-15237"
        ],
        "charge": -9,
        "comprised_of": null,
        "deltag": -2608.06,
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        "linked_compound": null,
        "mass": 3224.424,
        "name": "glucosyl-(heptosyl)3-glucosyluronate-Kdo2-lipid A-phosphate",
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        "pka": "1:180:2.45;1:182:3.06;1:185:0.83;1:186:5.88;1:188:0.31;1:189:5.36;1:191:1.36;1:192:6.45",
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        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO[C@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methoxy-4-methyl-benzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methoxy-4-methyl-benzoate",
            "MetaCyc: CPD-18451"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -8.44,
        "deltagerr": 1.1,
        "formula": "C9H9O3",
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        "linked_compound": null,
        "mass": 165.168,
        "name": "3-methoxy-4-methyl-benzoate",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:10:4.06",
        "pkb": "1:12:-4.83",
        "smiles": "COc1cc(C(=O)[O-])ccc1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyhexacosanoyl)sphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxyhexacosanoyl)sphinganine; cer2'_26; ceramide B' (C26); ceramide-2' (C26); ceramide-2' (sphinganine:N-C26:2OH)",
            "MetaCyc: CPD-16356"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -87.2,
        "deltagerr": 3.46,
        "formula": "C44H89NO4",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 696.191,
        "name": "N-(2-hydroxyhexacosanoyl)sphinganine",
        "notes": [
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        "pka": "1:45:12.86;1:46:15.24;1:47:14.54;1:48:13.97",
        "pkb": "1:46:-2.79;1:47:-3.01;1:48:-3.60;1:49:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "diethylamine N-oxide",
        "abstract_compound": null,
        "aliases": [
            "Name: diethylamine N-oxide",
            "MetaCyc: CPD-14565"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -21.16,
        "deltagerr": 1.18,
        "formula": "C4H11NO",
        "id": "cpd35081",
        "inchikey": "FVCOIAYSJZGECG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 89.137,
        "name": "diethylamine N-oxide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:15.58",
        "pkb": "1:5:4.14;1:6:-2.54",
        "smiles": "CCN(O)CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-galactono-1,5-lactone",
        "abstract_compound": null,
        "aliases": [
            "Name: L-galactono-1,5-lactone",
            "MetaCyc: CPD-17157"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -120.6,
        "deltagerr": 0.47,
        "formula": "C6H10O6",
        "id": "cpd35082",
        "inchikey": "PHOQVHQSTUBQQK-RSJOWCBRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 178.141,
        "name": "L-galactono-1,5-lactone",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:14.97;1:8:13.05;1:9:14.35;1:10:11.62",
        "pkb": "1:7:-2.99;1:8:-3.66;1:9:-3.72;1:10:-4.26;1:11:-7.45",
        "smiles": "O=C1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a mature peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
        "abstract_compound": null,
        "aliases": [
            "Name: a mature peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
            "MetaCyc: CPD0-2579"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C74H111N14O40R3",
        "id": "cpd35083",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a mature peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",
        "notes": [
            "GC"
        ],
        "pka": "1:76:11.36;1:80:11.94;1:110:4.27;1:112:1.90;1:114:3.83;1:115:3.48;1:117:3.06",
        "pkb": "1:75:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)NC(CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]3NC(C)=O)[C@@H](CO)O[C@H](O*)[C@@H]2NC(C)=O)C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-tyrosyl-L-alanine",
        "abstract_compound": null,
        "aliases": [
            "Name: L-tyrosyl-L-alanine; Tyr-Ala",
            "MetaCyc: CPD-20389"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 24.42,
        "deltagerr": 0.86,
        "formula": "C12H16N2O4",
        "id": "cpd35084",
        "inchikey": "NLKUJNGEGZDXGO-XVKPBYJWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.269,
        "name": "L-tyrosyl-L-alanine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:13.94;1:15:9.52;1:17:3.55",
        "pkb": "1:13:8.02;1:15:-5.96;1:16:-4.60",
        "smiles": "C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "delphinidin 3-O-rutinoside-7-O-(6-O-(p-hydroxybenzoyl)-glucoside)",
        "abstract_compound": null,
        "aliases": [
            "Name: delphinidin 3-O-rutinoside-7-O-(6-O-(p-hydroxybenzoyl)-glucoside)",
            "MetaCyc: CPD-16559"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H44O23",
        "id": "cpd35085",
        "inchikey": "LMJXQDNIBLCFED-XPOHUVJOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 892.774,
        "name": "delphinidin 3-O-rutinoside-7-O-(6-O-(p-hydroxybenzoyl)-glucoside)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:41:8.54;1:42:6.48;1:43:10.75;1:44:11.89;1:46:7.53;1:52:12.75;1:53:13.36;1:54:12.33",
        "pkb": "1:41:-6.06;1:42:-6.03;1:43:-6.05;1:44:-6.05;1:46:-6.71;1:52:-3.95;1:53:-3.95;1:54:-3.95",
        "smiles": "C[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5O[C@H](COC(=O)c6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-chloro-2'-deoxyadenosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-chloro-2'-deoxyadenosine; cladaribine; cladribine",
            "MetaCyc: CPD-15141"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 105.65,
        "deltagerr": 0.76,
        "formula": "C10H12ClN5O3",
        "id": "cpd35086",
        "inchikey": "PTOAARAWEBMLNO-KVQBGUIXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 285.689,
        "name": "2-chloro-2'-deoxyadenosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:12:18.09;1:17:14.78;1:18:13.89",
        "pkb": "1:12:-6.77;1:13:-0.77;1:14:2.22;1:17:-2.98;1:18:-3.24;1:19:-4.96",
        "smiles": "Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "omega-carboxymenaquinone-4",
        "abstract_compound": null,
        "aliases": [
            "Name: omega-carboxymenaquinone-4",
            "MetaCyc: CPD-21313"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 12.7,
        "deltagerr": 2.87,
        "formula": "C31H37O4",
        "id": "cpd35087",
        "inchikey": "UYLKJIDCJOUGLL-ZGAULBRSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 473.631,
        "name": "omega-carboxymenaquinone-4",
        "notes": [
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        ],
        "pka": "1:35:4.87",
        "pkb": "1:32:-7.22;1:33:-9.16",
        "smiles": "CC1=C(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)C(=O)[O-])C(=O)c2ccccc2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-methylphenyl)acetonitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-methylphenyl)acetonitrile",
            "MetaCyc: CPD-20968"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1.61,
        "deltagerr": 5.03,
        "formula": "C9H9NO",
        "id": "cpd35088",
        "inchikey": "PKVGVGHNOSEAMZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 147.176,
        "name": "(3-methylphenyl)acetonitrile",
        "notes": [
            "GC"
        ],
        "pka": "1:4:14.23;1:11:9.85",
        "pkb": "1:11:-5.94",
        "smiles": "Cc1cc(CC#N)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylglycerol (ditetradecanoyl, n-C14:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylglycerol (ditetradecanoyl, n-C14:0)",
            "MetaCyc: CPD-19677"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -419.38,
        "deltagerr": 2.67,
        "formula": "C34H66O10P",
        "id": "cpd35089",
        "inchikey": "BPHQZTVXXXJVHI-AJQTZOPKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 665.863,
        "name": "phosphatidylglycerol (ditetradecanoyl, n-C14:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:15.57;1:36:13.64;1:40:1.89",
        "pkb": "1:35:-2.97;1:36:-3.39;1:37:-6.74;1:38:-7.35",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-amino-8-demethylriboflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-amino-8-demethylriboflavin",
            "MetaCyc: CPD-19835"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 61.72,
        "deltagerr": 2.31,
        "formula": "C16H18N5O6",
        "id": "cpd35090",
        "inchikey": "QKWPIZQKTLHNOD-LOWVWBTDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 376.348,
        "name": "8-amino-8-demethylriboflavin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:5.97;1:22:15.84;1:23:14.94;1:24:13.96;1:25:12.85",
        "pkb": "1:17:3.29;1:19:-0.33;1:21:-9.97;1:22:-2.97;1:23:-3.36;1:24:-3.52;1:25:-3.62",
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hydroxy-3-methylacyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hydroxy-3-methylacyl-CoA",
            "MetaCyc: CPD-15100"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C25H37N7O18P3RS",
        "id": "cpd35091",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "2-hydroxy-3-methylacyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:35:12.61;1:39:0.92;1:41:5.94;1:42:0.83;1:44:3.27",
        "pkb": "1:29:4.89;1:30:-7.46;1:31:-1.06;1:35:-3.87",
        "smiles": "*C(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "nonaflavuxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: nonaflavuxanthin",
            "MetaCyc: CPD-19285"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 267.17,
        "deltagerr": 7.12,
        "formula": "C45H64O",
        "id": "cpd35092",
        "inchikey": "DVCGBQVEWVCRNX-WJDABEKTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 621.0,
        "name": "nonaflavuxanthin",
        "notes": [
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        ],
        "pka": "1:46:16.64",
        "pkb": "1:46:-2.08",
        "smiles": "C=C(C)C(C/C=C(\\C)CO)CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3,5-trichloro-6-hydroxypyridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3,5-trichloro-6-hydroxypyridine; 2-hydroxy-3,5,6-trichloropyridine; 3,5,6-trichloro-2-pyridinol; 3,5,6-trichloropyridine-2-ol",
            "MetaCyc: CPD-16801"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -0.98,
        "deltagerr": 1.22,
        "formula": "C5H2Cl3NO",
        "id": "cpd35093",
        "inchikey": "WCYYAQFQZQEUEN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 198.436,
        "name": "2,3,5-trichloro-6-hydroxypyridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:8.92",
        "pkb": "1:9:-3.89;1:10:-8.45",
        "smiles": "Oc1nc(Cl)c(Cl)cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isotrichodiol",
        "abstract_compound": null,
        "aliases": [
            "Name: isotrichodiol",
            "MetaCyc: CPD-18383"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.96,
        "deltagerr": 3.9,
        "formula": "C15H24O3",
        "id": "cpd35094",
        "inchikey": "HSNDHTWRPMEHJK-XGBAVSCCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 252.353,
        "name": "isotrichodiol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:15.20;1:17:14.25",
        "pkb": "1:16:-2.74;1:17:-3.10;1:18:-4.21",
        "smiles": "CC1=CC(O)[C@@](C)([C@@]2(C)CC(O)CC23CO3)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "rebaudioside B",
        "abstract_compound": null,
        "aliases": [
            "Name: rebaudioside B",
            "MetaCyc: CPD-14507"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H59O18",
        "id": "cpd35095",
        "inchikey": "INQIMIQNSRGTCL-OCWFJKPCSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 804.881,
        "name": "rebaudioside B",
        "notes": [
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        "pka": "1:42:13.61;1:43:13.19;1:44:12.81;1:45:14.47;1:46:15.04;1:47:12.37;1:48:11.88;1:50:4.47",
        "pkb": "1:42:-3.65;1:43:-3.65;1:44:-3.66;1:45:-3.68;1:46:-3.68;1:47:-3.95;1:48:-3.95",
        "smiles": "C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])C2CC(O[C@@H]2O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "21H-bilin",
        "abstract_compound": null,
        "aliases": [
            "Name: 21H-bilin",
            "MetaCyc: CPD-17228"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 225.61,
        "deltagerr": 8.36,
        "formula": "C19H15N4",
        "id": "cpd35096",
        "inchikey": "CMSRNSXLYBWBIT-LBNFUZKXSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 298.346,
        "name": "21H-bilin",
        "notes": [
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        ],
        "pka": "1:20:16.54",
        "pkb": "1:21:7.01;1:22:6.26;1:23:0.61",
        "smiles": "C1=C/C(=C\\C2=N/C(=C/C3=N/C(=C/c4ccc[nH]4)C=C3)C=C2)[NH+]=C1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3R)-hydroxy, 6-cis-tridecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (3R)-hydroxy, 6-cis-tridecenoyl-CoA; (3R)-hydroxy, 6Z-tridecenoyl-CoA",
            "MetaCyc: CPD-15653"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -248.83,
        "deltagerr": 2.33,
        "formula": "C34H54N7O18P3S",
        "id": "cpd35097",
        "inchikey": "ADZJVTNIXNSNGU-UKOYHULUSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 973.818,
        "name": "(3R)-hydroxy, 6-cis-tridecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:45:12.61;1:48:0.92;1:50:5.94;1:51:0.83;1:53:3.27",
        "pkb": "1:38:4.89;1:39:-7.46;1:40:-1.06;1:45:-3.87",
        "smiles": "CCCCCC/C=C\\CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(5E)-3-oxo-dodec-5-enoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (5E)-3-oxo-dodec-5-enoyl-CoA; (5E)-3-oxo-dodecenoyl-CoA; 5-trans-3-oxo-dodecenoyl-CoA",
            "MetaCyc: CPD-15691"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -280.81,
        "deltagerr": 2.35,
        "formula": "C33H50N7O18P3S",
        "id": "cpd35098",
        "inchikey": "VKLHSLOWDWGVGP-WOABMHMMSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 957.775,
        "name": "(5E)-3-oxo-dodec-5-enoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:10.97;1:47:0.92;1:49:5.94;1:50:0.83;1:52:3.27",
        "pkb": "1:37:4.89;1:38:-7.46;1:39:-1.06",
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            "Name: aldehydo-L-iduronate",
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        "source": "Primary Database"
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        "abbreviation": "aclacinomycin B",
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        "aliases": [
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            "MetaCyc: CPD-15809"
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        "source": "Primary Database"
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        "abbreviation": "4',4,6-tribromo-2,2-biphenol",
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            "Name: 4',4,6-tribromo-2,2-biphenol",
            "MetaCyc: CPD-20581"
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        "smiles": "Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O",
        "source": "Primary Database"
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        "abbreviation": "2,5-piperidinedione",
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            "MetaCyc: CPD-16938"
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        "source": "Primary Database"
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        "abbreviation": "3-sulfanylpentan-1-ol",
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        "aliases": [
            "Name: 3-sulfanylpentan-1-ol",
            "MetaCyc: CPD-21111"
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            "MetaCyc: CPD-17735"
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        "abbreviation": "2-methoxymandelate",
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            "MetaCyc: CPD-17656"
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        "charge": -1,
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        "smiles": "COc1ccccc1C(O)C(=O)[O-]",
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    {
        "abbreviation": "2-methylprop-1-ene",
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            "Name: 2-methylprop-1-ene; 2-methylpropene; isobutene; isobutylene",
            "MetaCyc: CPD-19009"
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        "pkb": "",
        "smiles": "C=C(C)C",
        "source": "Primary Database"
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        "abbreviation": "2'-N-hydroxy-nocardicin c",
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            "MetaCyc: CPD-19207"
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        "abbreviation": "(9E)-17-hydroxy-octadec-9-enoate",
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        "source": "Primary Database"
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        "abbreviation": "6-(D-threo-1,2-dihydroxypropyl)-pterin",
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    {
        "abbreviation": "(+)-sesaminol 2-O-beta-D-glucosyl (1->2)-O-[beta-D-glucosyl (1->6)]-beta-D-glucoside",
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        "name": "(+)-sesaminol 2-O-beta-D-glucosyl (1->2)-O-[beta-D-glucosyl (1->6)]-beta-D-glucoside",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-L-glutaminyl-L-glutamine",
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            "Name: N-acetyl-L-glutaminyl-L-glutamine; NAGG",
            "MetaCyc: CPD-14437"
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        "name": "N-acetyl-L-glutaminyl-L-glutamine",
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        "source": "Primary Database"
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    {
        "abbreviation": "4-(4-hydroxy-3-methoxyphenyl)-tetrahydro-3H-furo[3,4-c]furan-1-one",
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        "mass": 250.251,
        "name": "4-(4-hydroxy-3-methoxyphenyl)-tetrahydro-3H-furo[3,4-c]furan-1-one",
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        "smiles": "COc1cc(C2OCC3C(=O)OCC32)ccc1O",
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    },
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        "abbreviation": "dihydrotylosin",
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        "aliases": [
            "Name: dihydrotylosin; relomycin; tylosin D",
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    {
        "abbreviation": "2-demethyl-8-methylmenaquinone-8",
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        "abbreviation": "MIPC-1 (C24)",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "GS-menadiol",
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        "aliases": [
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            "MetaCyc: CPD0-2515"
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        "charge": 10000000,
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        "mass": 10000000.0,
        "name": "GS-menadiol",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2'-Deoxyguanosine 3'-(dihydrogen phosphate)",
        "abstract_compound": null,
        "aliases": [
            "Name: 2'-Deoxyguanosine 3'-(dihydrogen phosphate); 2'-Deoxyguanosine 3'-phosphate; 2'-deoxy-3'GMP; 2'-deoxyguanosine 3'-monophosphate",
            "MetaCyc: CPD-15390"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -268.46,
        "deltagerr": 2.68,
        "formula": "C10H12N5O7P",
        "id": "cpd35117",
        "inchikey": "QQMSZHORHNORLP-KVQBGUIXSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 345.208,
        "name": "2'-Deoxyguanosine 3'-(dihydrogen phosphate)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:14:10.16;1:16:14.59;1:19:1.19;1:20:6.11",
        "pkb": "1:11:-5.62;1:12:0.42;1:13:-2.65;1:16:-2.98;1:21:-4.72",
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-deoxyecdysone 22-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-deoxyecdysone 22-phosphate",
            "MetaCyc: CPD-15649"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -357.25,
        "deltagerr": 9.48,
        "formula": "C27H43O8P",
        "id": "cpd35118",
        "inchikey": "AOKIBCRWTSJHIE-XNSSJAPWSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 526.606,
        "name": "2-deoxyecdysone 22-phosphate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:19:18.25;1:28:15.02;1:30:15.63;1:31:13.76;1:32:1.81;1:34:6.83",
        "pkb": "1:28:-2.70;1:29:-6.02;1:30:-2.63;1:31:-3.33",
        "smiles": "C[C@H]([C@@H](CCC(C)(C)O)OP(=O)([O-])[O-])[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-(N-morpholino)propanal",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-(N-morpholino)propanal; 3-morpholin-4-ylpropanal; 3-morpholinopropanal",
            "MetaCyc: CPD-16549"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 88.82,
        "deltagerr": 3.06,
        "formula": "C7H14NO2",
        "id": "cpd35119",
        "inchikey": "BNWZAKSMZYYVBQ-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 143.185,
        "name": "3-(N-morpholino)propanal",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:1:17.13",
        "pkb": "1:8:6.78;1:9:-7.52;1:10:-8.43",
        "smiles": "O=CCC[NH+]1CCOCC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-carboxy candicinolide",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-carboxy candicinolide",
            "MetaCyc: CPD-17210"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -270.81,
        "deltagerr": 4.89,
        "formula": "C53H72NO14",
        "id": "cpd35120",
        "inchikey": "ITSANPHVODIHLR-YERMFOBOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 947.15,
        "name": "18-carboxy candicinolide",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:31:10.10;1:57:14.80;1:60:14.32;1:62:15.28;1:65:4.07;1:66:11.90",
        "pkb": "1:54:2.94;1:57:-2.89;1:60:-2.90;1:62:-3.04;1:66:-4.16",
        "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O)CC2OC(O)(CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "oryzalexin S",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-16616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H32O2",
        "id": "cpd35121",
        "inchikey": "OXKYBEZXRLIPKC-LMMYPSSLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 304.472,
        "name": "oryzalexin S",
        "notes": [
            "GC"
        ],
        "pka": "1:21:14.86;1:22:15.47",
        "pkb": "1:21:-2.75;1:22:-2.70",
        "smiles": "CC1=C[C@@H]2CC[C@H]3C(C)(CO)C[C@H](O)C[C@]3(C)[C@@]23CC[C@@H]1C3",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-carboxy-8-(methylsulfanyl)-2-oxooctanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-carboxy-8-(methylsulfanyl)-2-oxooctanoate; 3-carboxy-8-(methylthio)-2-oxooctanoate",
            "MetaCyc: CPD-19489"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -37.85,
        "deltagerr": 1.12,
        "formula": "C10H14O5S",
        "id": "cpd35122",
        "inchikey": "YOBCOUZBIFVTFN-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 246.278,
        "name": "3-carboxy-8-(methylsulfanyl)-2-oxooctanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:16.11;1:13:4.25;1:15:3.02",
        "pkb": "1:11:-9.95",
        "smiles": "CSCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxyethyl)octadecanamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxyethyl)octadecanamide; N-(2-hydroxyethyl)stearamide; N-(octadecanoyl)ethanolamine; octadecanoyl ethanolamide; stearoyl ethanolamide",
            "MetaCyc: CPD-20400"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 350.15,
        "deltagerr": 1.55,
        "formula": "C20H41NO2",
        "id": "cpd35123",
        "inchikey": "OTGQIQQTPXJQRG-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 327.549,
        "name": "N-(2-hydroxyethyl)octadecanamide",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:16.45;1:22:15.46",
        "pkb": "1:22:-2.54;1:23:-1.31",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-nephthenol",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-nephthenol; 2-[(1R,3E,7E,11E)-4,8,12-trimethyltetradeca-3,7,11-trien-1-yl]propan-2-ol",
            "MetaCyc: CPD-16929"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C20H34O",
        "id": "cpd35124",
        "inchikey": "ZJWQYSDAWSDJRA-XECYNXTNSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 290.488,
        "name": "(R)-nephthenol",
        "notes": [
            "GC"
        ],
        "pka": "1:21:19.47",
        "pkb": "1:21:-0.84",
        "smiles": "C/C1=C/CC/C(C)=C/C[C@H](C(C)(C)O)CC/C(C)=C\\CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-hydroxyuracil",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-hydroxyuracil",
            "MetaCyc: CPD-18017"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -59.04,
        "deltagerr": 0.92,
        "formula": "C4H4N2O3",
        "id": "cpd35125",
        "inchikey": "OFJNVANOCZHTMW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.087,
        "name": "5-hydroxyuracil",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:16.00;1:6:8.24;1:7:10.05",
        "pkb": "1:7:-4.93;1:8:-7.11",
        "smiles": "O=c1[nH]cc(O)c(=O)[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "core oligosaccharide (Thermomonas hydrothermalis)",
        "abstract_compound": null,
        "aliases": [
            "Name: core oligosaccharide (Thermomonas hydrothermalis)",
            "MetaCyc: CPD-21371"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C38H57GlO37P",
        "id": "cpd35126",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "core oligosaccharide (Thermomonas hydrothermalis)",
        "notes": null,
        "pka": "",
        "pkb": "",
        "smiles": "",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,E,E)-geranylgeranyl cysteine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-geranylgeranyl-L-cysteine",
            "MetaCyc: CPD-20307"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 405.48,
        "deltagerr": 2.5,
        "formula": "C23H39NO2S",
        "id": "cpd35127",
        "inchikey": "ZVHYBHXYDZELLD-REPDADMKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 393.627,
        "name": "(E,E,E)-geranylgeranyl cysteine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:25:2.56",
        "pkb": "1:24:9.14",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-epoxy-2-methylpropane",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-epoxy-2-methylpropane; dimethyloxirane",
            "MetaCyc: CPD-19010"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.28,
        "deltagerr": 0.91,
        "formula": "C4H8O",
        "id": "cpd35128",
        "inchikey": "GELKGHVAFRCJNA-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 72.107,
        "name": "1,2-epoxy-2-methylpropane",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:5:-4.20",
        "smiles": "CC1(C)CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "indanoyl isoleucine",
        "abstract_compound": null,
        "aliases": [
            "Name: indanoyl isoleucine",
            "MetaCyc: CPD-18753"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 64.83,
        "deltagerr": 2.28,
        "formula": "C16H18NO4",
        "id": "cpd35129",
        "inchikey": "IEEVIEIEZXHURO-XPTSAGLGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.322,
        "name": "indanoyl isoleucine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:16.44;1:17:14.62;1:21:3.55",
        "pkb": "1:18:-7.57;1:19:-1.06",
        "smiles": "CC[C@H](C)[C@H](NC(=O)c1cccc2c1CCC2=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Escherichia coli serotype O86 O-antigen",
        "abstract_compound": null,
        "aliases": [
            "Name: Escherichia coli serotype O86 O-antigen; alpha-D-Gal-(1->3)-(alpha-L-Fuc-(1->2))-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc; alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine",
            "MetaCyc: CPD-21365"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -804.67,
        "deltagerr": 7.56,
        "formula": "C34H58N2O25",
        "id": "cpd35130",
        "inchikey": "ZVNHTKRAGCIGNI-BGHKGWIJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 894.831,
        "name": "Escherichia coli serotype O86 O-antigen",
        "notes": [
            "GC"
        ],
        "pka": "1:35:14.27;1:36:11.82;1:47:12.92;1:48:13.77;1:49:13.31;1:50:12.19;1:51:12.53;1:52:11.33",
        "pkb": "1:47:-3.66;1:48:-3.68;1:49:-3.68;1:50:-3.95;1:51:-3.95;1:52:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-acetyl-3-devinylchlorophyllide a",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-acetyl-3-devinylchlorophyllide a",
            "MetaCyc: CPD-18840"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C35H32MgN4O6",
        "id": "cpd35131",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 628.966,
        "name": "3-acetyl-3-devinylchlorophyllide a",
        "notes": [
            "GC"
        ],
        "pka": "1:6:15.86;1:31:12.58;1:42:3.91",
        "pkb": "1:40:-7.58;1:43:-8.27;1:44:-6.98",
        "smiles": "CCc1c(C)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c(C)c(C(C)=O)c3C=2)C=C2[C@@H](C)[C@H](CCC(=O)[O-])C(=C5C(C(=O)OC)C4=O)N2~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "11-hydroxysugiol",
        "abstract_compound": null,
        "aliases": [
            "Name: 11-hydroxysugiol",
            "MetaCyc: CPD-20269"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -69.9,
        "deltagerr": 3.72,
        "formula": "C20H28O3",
        "id": "cpd35132",
        "inchikey": "GDLRDIDXYBIPFY-YWZLYKJASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 316.439,
        "name": "11-hydroxysugiol",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.99;1:22:8.28;1:23:11.77",
        "pkb": "1:21:-7.48;1:22:-7.02;1:23:-6.38",
        "smiles": "CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R)-(+)-2,5-dimethyl-4-methoxy-3(2H)-furanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R)-(+)-2,5-dimethyl-4-methoxy-3(2H)-furanone; (2R)-(+)-mesifurane",
            "MetaCyc: CPD-20127"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -74.16,
        "deltagerr": 1.34,
        "formula": "C7H10O3",
        "id": "cpd35133",
        "inchikey": "SIMKGHMLPVDSJE-SCSAIBSYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 142.154,
        "name": "(2R)-(+)-2,5-dimethyl-4-methoxy-3(2H)-furanone",
        "notes": [
            "GC"
        ],
        "pka": "1:4:9.09",
        "pkb": "1:8:-9.32;1:9:-6.24;1:10:-4.66",
        "smiles": "COC1=C(C)O[C@H](C)C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-C-glucosyl chrysin",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-C-glucosyl chrysin; chrysin 8-C-glucoside",
            "MetaCyc: CPD-15084"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -234.62,
        "deltagerr": 3.19,
        "formula": "C21H19O9",
        "id": "cpd35134",
        "inchikey": "PFJBHVURUOQVHW-VPRICQMDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 416.384,
        "name": "8-C-glucosyl chrysin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.09;1:23:8.09;1:24:6.17;1:26:13.47;1:27:14.48;1:28:12.58",
        "pkb": "1:22:-2.98;1:23:-6.38;1:24:-7.79;1:26:-3.64;1:27:-3.65;1:28:-3.70;1:29:-5.43;1:30:-4.22",
        "smiles": "O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4'-S-hydroxy-alpha-ionylideneacetate",
        "abstract_compound": null,
        "aliases": [
            "Name: 4'-S-hydroxy-alpha-ionylideneacetate; 4'-S-hydroxy-alpha-ionylideneacetic acid",
            "MetaCyc: CPD-20092"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -51.28,
        "deltagerr": 1.33,
        "formula": "C15H21O3",
        "id": "cpd35135",
        "inchikey": "IGUWZNQUMTWGPH-SNROVVRASA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.329,
        "name": "4'-S-hydroxy-alpha-ionylideneacetate",
        "notes": [
            "GC"
        ],
        "pka": "1:16:18.22;1:18:4.71",
        "pkb": "1:16:-1.39",
        "smiles": "CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\\C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2S,4S)-4-amino-2-hydroxy-2-methylpentanedioic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (2S,4S)-4-amino-2-hydroxy-2-methylpentanedioic acid; 4-hydroxy-4-methyl glutamate; 4-hydroxy-4-methyl-L-glutamate; gamma-hydroxy-gamma-methylglutamate",
            "MetaCyc: CPD-15319"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -104.24,
        "deltagerr": 0.41,
        "formula": "C6H10NO5",
        "id": "cpd35136",
        "inchikey": "ONTAOGAXMOTXQW-FWRGRRDFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.149,
        "name": "(2S,4S)-4-amino-2-hydroxy-2-methylpentanedioic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:1.82;1:11:3.69;1:12:14.09",
        "pkb": "1:7:9.15;1:12:-3.88",
        "smiles": "CC(O)(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "baicalein 7-O-beta-D-glucoside",
        "abstract_compound": null,
        "aliases": [
            "Name: baicalein 7-O-beta-D-glucoside; baicalein 7-O-glucoside",
            "MetaCyc: CPD-15176"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -266.52,
        "deltagerr": 3.11,
        "formula": "C21H20O10",
        "id": "cpd35137",
        "inchikey": "IPQKDIRUZHOIOM-IAAKTDFRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 432.383,
        "name": "baicalein 7-O-beta-D-glucoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:15.03;1:24:12.00;1:25:13.26;1:26:7.54;1:27:14.42;1:28:12.56",
        "pkb": "1:22:-2.98;1:24:-5.42;1:25:-3.65;1:26:-6.76;1:27:-3.68;1:28:-3.95;1:30:-5.44;1:31:-4.32",
        "smiles": "O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "L-leucyl-demethylarginomycin",
        "abstract_compound": null,
        "aliases": [
            "Name: L-leucyl-demethylarginomycin",
            "MetaCyc: CPD-17165"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 258.89,
        "deltagerr": 2.43,
        "formula": "C23H38N9O6",
        "id": "cpd35138",
        "inchikey": "INRNKHHTEKJDTA-JKXRSWOVSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 536.61,
        "name": "L-leucyl-demethylarginomycin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:29:13.25;1:31:12.44;1:36:3.07",
        "pkb": "1:24:8.10;1:26:11.83;1:28:-1.01;1:30:4.17",
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(C)CCNC(N)=[NH2+]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-acetyl-beta-L-fucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-acetyl-beta-L-fucosamine",
            "MetaCyc: CPD-15671"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -28.81,
        "deltagerr": 0.56,
        "formula": "C8H15NO5",
        "id": "cpd35139",
        "inchikey": "XOCCAGJZGBCJME-TZZNRFIBSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 205.21,
        "name": "N-acetyl-beta-L-fucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:12.89;1:11:13.57;1:12:14.52;1:13:11.63",
        "pkb": "1:10:-1.57;1:11:-3.60;1:12:-3.52;1:13:-4.23;1:14:-4.52",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)O[C@@H](C)[C@@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one; tenellin",
            "MetaCyc: CPD-17122"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -58.58,
        "deltagerr": 2.54,
        "formula": "C21H22NO5",
        "id": "cpd35140",
        "inchikey": "SCCTUCNNQMSPKE-QDPFKYGGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 367.401,
        "name": "3-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one",
        "notes": [
            "GC"
        ],
        "pka": "1:23:9.60;1:25:8.87;1:27:6.17",
        "pkb": "1:23:-5.98;1:24:-8.08;1:25:-4.77;1:27:-6.66",
        "smiles": "CCC(C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn([O-])c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E,3R)-2-(3-hydroxybutenyl)-thiohydroximate-O-sulfate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E,3R)-2-(3-hydroxybutenyl)-thiohydroximate-O-sulfate",
            "MetaCyc: CPD-19498"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -126.63,
        "deltagerr": 4.35,
        "formula": "C5H7NO5S2",
        "id": "cpd35141",
        "inchikey": "AVNALOICIMCLQH-BYPYZUCNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 226.242,
        "name": "(E,3R)-2-(3-hydroxybutenyl)-thiohydroximate-O-sulfate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:14.84;1:8:-3.67;1:12:5.39",
        "pkb": "1:6:0.16;1:7:-2.90",
        "smiles": "C=C[C@H](O)C/C([S-])=N\\OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "GlcNAc-1,6-anhydro-MurNAc- (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide",
        "abstract_compound": null,
        "aliases": [
            "Name: GlcNAc-1,6-anhydro-MurNAc- (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide; GlcNAc-1,6-anhydro-MurNAc-tripeptide; a mature peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide",
            "MetaCyc: CPD-17987"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C34H51N6O19R",
        "id": "cpd35142",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "GlcNAc-1,6-anhydro-MurNAc- (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide",
        "notes": [
            "GC"
        ],
        "pka": "1:36:12.26;1:37:11.40;1:38:11.83;1:40:13.57;1:50:1.88;1:52:3.95;1:53:3.30",
        "pkb": "1:35:9.52",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methyl beta-D-glucoside 6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: methyl beta-D-glucoside 6-phosphate",
            "MetaCyc: CPD0-2499"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -280.69,
        "deltagerr": 0.44,
        "formula": "C7H13O9P",
        "id": "cpd35143",
        "inchikey": "RXYNVAYAPLNZFK-XUUWZHRGSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 272.148,
        "name": "methyl beta-D-glucoside 6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:13.22;1:9:14.74;1:10:12.21;1:11:1.22;1:12:6.25",
        "pkb": "1:8:-3.65;1:9:-3.68;1:10:-3.95;1:14:-4.05;1:16:-4.92",
        "smiles": "CO[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(31R)-8-ethyl-12-methylbacteriochlorophyllide d",
        "abstract_compound": null,
        "aliases": [
            "Name: (31R)-8-ethyl-12-methylbacteriochlorophyllide d",
            "MetaCyc: CPD-18849"
        ],
        "charge": 10000000,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C33H32MgN4O4",
        "id": "cpd35144",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 572.945,
        "name": "(31R)-8-ethyl-12-methylbacteriochlorophyllide d",
        "notes": [
            "GC"
        ],
        "pka": "1:10:16.22;1:38:14.83;1:41:4.11",
        "pkb": "1:38:-2.86;1:39:-7.66",
        "smiles": "CCc1c(C)c2[nH]3c1=Cc1c(C)c4c5n1[Mg]~31n3c(c(C)c([C@@H](C)O)c3C=2)C=C2[C@@H](C)[C@H](CCC(=O)[O-])C(=C5CC4=O)N2~1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,4-dihydroquinoxaline-2-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,4-dihydroquinoxaline-2-carboxylate",
            "MetaCyc: CPD-18547"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 49.33,
        "deltagerr": 1.51,
        "formula": "C9H7N2O2",
        "id": "cpd35145",
        "inchikey": "BSADSAHKXJFJFY-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 175.166,
        "name": "3,4-dihydroquinoxaline-2-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:19.42;1:10:15.91;1:13:3.44",
        "pkb": "1:10:0.78;1:11:-4.46",
        "smiles": "O=C([O-])C1=Nc2ccccc2NC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dihydropapaverine",
        "abstract_compound": null,
        "aliases": [
            "Name: dihydropapaverine",
            "MetaCyc: CPD-15800"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 132.98,
        "deltagerr": 3.64,
        "formula": "C20H24NO4",
        "id": "cpd35146",
        "inchikey": "BWRURUOKCJLFSV-INIZCTEOSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 341.406,
        "name": "dihydropapaverine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:21:7.42;1:22:-4.58;1:23:-5.09;1:24:-5.50;1:25:-6.00",
        "smiles": "COc1ccc(C[C@@H]2[NH2+]C=Cc3cc(OC)c(OC)cc32)cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(4-methylpiperazin-1-yl)iminomethyl]rifamycin",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(4-methylpiperazin-1-yl)iminomethyl]rifamycin; rifampicin; rifampin",
            "MetaCyc: CPD-18727"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -200.59,
        "deltagerr": 5.5,
        "formula": "C43H58N4O12",
        "id": "cpd35147",
        "inchikey": "JQXXHWHPUNPDRT-YOPQJBRCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 822.951,
        "name": "3-[(4-methylpiperazin-1-yl)iminomethyl]rifamycin",
        "notes": [
            "GC"
        ],
        "pka": "1:45:13.86;1:49:15.01;1:50:14.43;1:51:6.80;1:52:8.21;1:53:9.87",
        "pkb": "1:44:1.48;1:46:7.37;1:49:-2.99;1:50:-3.00;1:51:-6.87;1:52:-6.23;1:53:-6.71",
        "smiles": "CO[C@H]1/C=C\\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-6-hydroxyaminopurine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-6-hydroxyaminopurine; 2-amino-N(6)-hydroxyadenine; guanine oxime",
            "MetaCyc: CPD-15921"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 51.09,
        "deltagerr": 2.8,
        "formula": "C5H6N6O",
        "id": "cpd35148",
        "inchikey": "UJUHACUYECLPGK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 166.142,
        "name": "2-amino-6-hydroxyaminopurine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:6:17.66;1:8:9.47;1:11:14.05",
        "pkb": "1:6:-7.18;1:7:0.37;1:9:-5.96;1:10:5.07;1:11:-6.09;1:12:-2.94",
        "smiles": "Nc1nc(NO)c2nc[nH]c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "teleocidin B-3",
        "abstract_compound": null,
        "aliases": [
            "Name: teleocidin B-3",
            "MetaCyc: CPD-18338"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H41N3O2",
        "id": "cpd35149",
        "inchikey": "PEYTUVXFLCCGCC-YYGVREGISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 451.651,
        "name": "teleocidin B-3",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:17.21;1:30:13.23;1:32:15.06",
        "pkb": "1:31:-0.64;1:32:-2.76;1:33:-3.40",
        "smiles": "C=C[C@]1(C)CC[C@@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-gulopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-gulopyranose; alpha-D-gulose",
            "MetaCyc: CPD-15621"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.72,
        "deltagerr": 0.27,
        "formula": "C6H12O6",
        "id": "cpd35150",
        "inchikey": "WQZGKKKJIJFFOK-RXRWUWDJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "alpha-D-gulopyranose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.12;1:8:12.69;1:9:14.51;1:10:13.58;1:11:11.30",
        "pkb": "1:7:-2.98;1:8:-3.65;1:9:-3.68;1:10:-3.94;1:11:-4.39;1:12:-4.39",
        "smiles": "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "colistin A",
        "abstract_compound": null,
        "aliases": [
            "Name: colistin A; polymyxin E1",
            "MetaCyc: CPD-16463"
        ],
        "charge": 5,
        "comprised_of": null,
        "deltag": -390.67,
        "deltagerr": 7.78,
        "formula": "C53H105N16O13",
        "id": "cpd35151",
        "inchikey": "XDJYMJULXQKGMM-RVYUQJQSSA-S",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1174.512,
        "name": "colistin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:64:12.49;1:68:11.57;1:69:12.03",
        "pkb": "1:54:9.24;1:55:8.84;1:56:9.54;1:57:10.23;1:58:9.84",
        "smiles": "CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,5Z,7E,9E,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,5Z,7E,9E,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate; 4S,11,17S- trihydroxy-5Z,7E,9E,13Z,15E,19Z-docosahexaenoate; resolvin D3",
            "MetaCyc: CPD66-81"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 246.12,
        "deltagerr": 2.14,
        "formula": "C22H31O5",
        "id": "cpd35152",
        "inchikey": "QBTJOLCUKWLTIC-UZAFJXHNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "(4S,5Z,7E,9E,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:17.79;1:25:14.89;1:26:4.61",
        "pkb": "1:23:-1.89;1:24:-1.29;1:25:-2.86",
        "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\C[C@@H](O)/C=C/C=C/C=C\\[C@@H](O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "VA*",
        "abstract_compound": null,
        "aliases": [
            "Name: VA*; veratryl alcohol radical",
            "MetaCyc: CPD-18517"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 15.27,
        "deltagerr": 1.19,
        "formula": "C9H11O3",
        "id": "cpd35153",
        "inchikey": "QXYPKMKZEZSVGV-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 167.184,
        "name": "VA*",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "",
        "pkb": "1:11:-4.59;1:12:-5.32",
        "smiles": "COc1ccc(C[O])cc1OC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-DCA-C",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-DCA-C; (-)-dehydrodiconiferyl acid; (2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl] acrylate",
            "MetaCyc: CPD-17077"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -31.88,
        "deltagerr": 2.42,
        "formula": "C20H19O7",
        "id": "cpd35154",
        "inchikey": "FHYQIQMSODIFCP-WARYXCEBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 371.366,
        "name": "(-)-DCA-C",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:15.19;1:22:9.91;1:24:3.49",
        "pkb": "1:21:-2.72;1:22:-5.10;1:25:-4.44;1:26:-4.95;1:27:-5.48",
        "smiles": "COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@H]2CO)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cyclo(Glu-Gly)",
        "abstract_compound": null,
        "aliases": [
            "Name: cyclo(Glu-Gly); cyclo(Gly-Glu); cyclo(L-glutamyl-glycyl); cyclo(glycyl-L-glutamyl)",
            "MetaCyc: CPD-20411"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -148.28,
        "deltagerr": 1.45,
        "formula": "C7H9N2O4",
        "id": "cpd35155",
        "inchikey": "WFLSPLQAZRBQJX-BYPYZUCNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 185.159,
        "name": "cyclo(Glu-Gly)",
        "notes": [
            "GC"
        ],
        "pka": "1:8:12.07;1:9:10.76;1:12:4.05",
        "pkb": "1:10:-4.31;1:13:-6.25",
        "smiles": "O=C([O-])CC[C@@H]1NC(=O)CNC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-gamma-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-gamma-carotene",
            "MetaCyc: CPD-21184"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 217.81,
        "deltagerr": 6.35,
        "formula": "C40H56O",
        "id": "cpd35156",
        "inchikey": "ABTRFGSPYXCGMR-HNNISBQLSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 552.882,
        "name": "3-hydroxy-gamma-carotene",
        "notes": [
            "GC"
        ],
        "pka": "1:41:18.91",
        "pkb": "1:41:-1.09",
        "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-amino-2-deoxy-mannitol-6-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-amino-2-deoxy-mannitol-6-phosphate",
            "MetaCyc: CPD-16885"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -247.56,
        "deltagerr": 0.46,
        "formula": "C6H15NO8P",
        "id": "cpd35157",
        "inchikey": "LBNVXZROMBUNNQ-KVTDHHQDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 260.16,
        "name": "2-amino-2-deoxy-mannitol-6-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.40;1:9:13.85;1:10:14.79;1:11:12.81;1:13:1.49;1:14:6.51",
        "pkb": "1:7:8.61;1:8:-2.78;1:9:-3.54;1:10:-3.47;1:11:-3.63",
        "smiles": "[NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3S)-3,4-dihydroxy-2-oxobutanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (3S)-3,4-dihydroxy-2-oxobutanoate; 2-dehydro-L-erythronate; 2-dehydro-L-threonate",
            "MetaCyc: CPD-19882"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.68,
        "deltagerr": 0.23,
        "formula": "C4H5O5",
        "id": "cpd35158",
        "inchikey": "CODPBKJMVNZFKR-REOHCLBHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 133.08,
        "name": "(3S)-3,4-dihydroxy-2-oxobutanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:5:15.44;1:6:12.76;1:8:2.61",
        "pkb": "1:5:-3.02;1:6:-3.94",
        "smiles": "O=C([O-])C(=O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dTDP-3-N,N-dimethylamino-4-oxo-2,3,6-trideoxy-alpha-D-glucose",
        "abstract_compound": null,
        "aliases": [
            "Name: dTDP-3-N,N-dimethylamino-4-oxo-2,3,6-trideoxy-alpha-D-glucose",
            "MetaCyc: CPD-14681"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -590.79,
        "deltagerr": 3.03,
        "formula": "C18H28N3O13P2",
        "id": "cpd35159",
        "inchikey": "JFYPCDSRMOHQMH-QAUDVVSPSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 556.379,
        "name": "dTDP-3-N,N-dimethylamino-4-oxo-2,3,6-trideoxy-alpha-D-glucose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:11:18.11;1:19:9.96;1:22:14.01;1:27:3.18;1:29:1.74",
        "pkb": "1:20:7.32;1:22:-3.24;1:31:-5.15;1:32:-4.24",
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1-(5'-phospho-alpha-D-ribosyl)-benzimidazole",
        "abstract_compound": null,
        "aliases": [
            "Name: N1-(5'-phospho-alpha-D-ribosyl)-benzimidazole; [(2R,3S,4R,5S)-5-(1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate; benzimidazole ribotide phosphate",
            "MetaCyc: CPD-20829"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -139.82,
        "deltagerr": 0.8,
        "formula": "C12H13N2O7P",
        "id": "cpd35160",
        "inchikey": "YPYFPLLZCVEYCS-KKOKHZNYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 328.218,
        "name": "N1-(5'-phospho-alpha-D-ribosyl)-benzimidazole",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:13.98;1:16:12.46;1:17:1.22;1:19:6.30",
        "pkb": "1:13:5.31;1:15:-3.67;1:16:-3.85;1:21:-4.68",
        "smiles": "O=P([O-])([O-])OC[C@H]1O[C@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-hydroxy-3-methoxyphenyl)propan-1-one",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-hydroxy-3-methoxyphenyl)propan-1-one; 1-propiovanillone; 3-methoxy-4-hydroxypropiophenone; propioguaiacone",
            "MetaCyc: CPD-21080"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -64.69,
        "deltagerr": 1.18,
        "formula": "C10H12O3",
        "id": "cpd35161",
        "inchikey": "FBGXENQFSMMBNY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.203,
        "name": "1-(4-hydroxy-3-methoxyphenyl)propan-1-one",
        "notes": [
            "GC"
        ],
        "pka": "1:3:17.01;1:12:8.27",
        "pkb": "1:11:-7.46;1:12:-6.07;1:13:-4.90",
        "smiles": "CCC(=O)c1ccc(O)c(OC)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-hexanol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-hexanol; 2-hexyl alcohol; hexan-2-ol",
            "MetaCyc: CPD-18993"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 99.47,
        "deltagerr": 0.44,
        "formula": "C6H14O",
        "id": "cpd35162",
        "inchikey": "QNVRIHYSUZMSGM-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 102.176,
        "name": "2-hexanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:17.68",
        "pkb": "1:7:-1.63",
        "smiles": "CCCCC(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sulfanylpentan-1-ol-[Cys] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfanylpentan-1-ol-[Cys] conjugate; S-(5-hydroxypentan-3-yl)-L-cysteine",
            "MetaCyc: CPD-21120"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -109.09,
        "deltagerr": 0.92,
        "formula": "C8H17NO3S",
        "id": "cpd35163",
        "inchikey": "DAWUNVINPBLNRY-MLWJPKLSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 207.287,
        "name": "3-sulfanylpentan-1-ol-[Cys] conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:10:15.94;1:11:2.50",
        "pkb": "1:9:9.14;1:10:-2.39",
        "smiles": "CCC(CCO)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-hexanoyl-L-carnitine",
        "abstract_compound": null,
        "aliases": [
            "Name: O-hexanoyl-L-carnitine",
            "MetaCyc: CPD-19739"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -96.8,
        "deltagerr": 2.1,
        "formula": "C13H25NO4",
        "id": "cpd35164",
        "inchikey": "VVPRQWTYSNDTEA-LLVKDONJSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.345,
        "name": "O-hexanoyl-L-carnitine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:16:4.22",
        "pkb": "1:17:-7.06",
        "smiles": "CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-oxo-3-(1H-pyrrol-2-yl)propanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-oxo-3-(1H-pyrrol-2-yl)propanoate",
            "MetaCyc: CPD-17010"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -18.35,
        "deltagerr": 0.66,
        "formula": "C7H6NO3",
        "id": "cpd35165",
        "inchikey": "RKRGLNZQDFDZMF-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 152.129,
        "name": "3-oxo-3-(1H-pyrrol-2-yl)propanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:17.36;1:8:14.03;1:10:3.92",
        "pkb": "1:9:-8.00",
        "smiles": "O=C([O-])CC(=O)c1ccc[nH]1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-hydroxy-D-kynurenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-hydroxy-D-kynurenine; D-3-hydroxykynurenine",
            "MetaCyc: CPD-18443"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -8.97,
        "deltagerr": 1.12,
        "formula": "C10H12N2O4",
        "id": "cpd35166",
        "inchikey": "VCKPUUFAIGNJHC-ZCFIWIBFSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 224.216,
        "name": "3-hydroxy-D-kynurenine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:16.43;1:12:18.68;1:13:9.86;1:16:0.99",
        "pkb": "1:11:8.90;1:12:3.37;1:13:-6.06;1:14:-9.90",
        "smiles": "Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9,10-epoxystearoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 9,10-epoxystearoyl-CoA; 9R,10S-epoxystearoyl-CoA; cis-3-octyloxirane octanoyl-CoA; cis-9,10-epoxystearoyl-CoA; epoxyoleoyl-CoA",
            "MetaCyc: CPD-17631"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -149.34,
        "deltagerr": 2.74,
        "formula": "C39H64N7O18P3S",
        "id": "cpd35167",
        "inchikey": "SAXYUMUSZQUJMZ-DSQVJIAFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1043.952,
        "name": "9,10-epoxystearoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:52:0.92;1:54:5.94;1:55:0.83;1:57:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:49:-3.87",
        "smiles": "CCCCCCCCC1OC1CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(methylmercury)-L-cysteinylglycine",
        "abstract_compound": null,
        "aliases": [
            "Name: S-(methylmercury)-L-cysteinylglycine",
            "MetaCyc: CPD-21195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H12HgN2O3S",
        "id": "cpd35168",
        "inchikey": "FQFCCDWYSODBFN-QTNFYWBSSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 392.822,
        "name": "S-(methylmercury)-L-cysteinylglycine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:13.70;1:9:3.11",
        "pkb": "1:6:8.12;1:10:-5.18",
        "smiles": "C[Hg]SC[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "terpendole F",
        "abstract_compound": null,
        "aliases": [
            "Name: terpendole F",
            "MetaCyc: CPD-17192"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.18,
        "deltagerr": 9.85,
        "formula": "C28H39NO4",
        "id": "cpd35169",
        "inchikey": "WJKJBBVBVFTCQK-KYYKPQATSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 453.62,
        "name": "terpendole F",
        "notes": [
            "GC"
        ],
        "pka": "1:29:16.87;1:30:15.21;1:31:14.57;1:32:14.03",
        "pkb": "1:30:-2.82;1:31:-3.04;1:32:-3.10;1:33:-4.19",
        "smiles": "CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phi,chi-carotene",
        "abstract_compound": null,
        "aliases": [
            "Name: phi,chi-carotene; renieratene",
            "MetaCyc: CPD-20646"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 236.3,
        "deltagerr": 6.33,
        "formula": "C40H48",
        "id": "cpd35170",
        "inchikey": "JYXWNSQXDWWFEW-DPIQMXNXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 528.819,
        "name": "phi,chi-carotene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hydroxy traumatin",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-hydroxy traumatin; 9-hydroxy-12-oxo-10E-dodecenoate; 9-hydroxy-12-oxo-10E-dodecenoic acid",
            "MetaCyc: CPD-19335"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 68.4,
        "deltagerr": 0.81,
        "formula": "C12H19O4",
        "id": "cpd35171",
        "inchikey": "ADPDWAFVBDMZSV-SOFGYWHQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.28,
        "name": "9-hydroxy traumatin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:14.86;1:16:4.68",
        "pkb": "1:13:-5.22;1:14:-2.86",
        "smiles": "O=C/C=C/C(O)CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(15Z)-10-oxophyto-12,15-dienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (15Z)-10-oxophyto-12,15-dienoate; 10-oxo-cis-12,15-phytodienoate",
            "MetaCyc: CPD-19348"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 198.22,
        "deltagerr": 2.23,
        "formula": "C18H27O3",
        "id": "cpd35172",
        "inchikey": "IYEHRWJNUWAXAD-CLTKARDFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.409,
        "name": "(15Z)-10-oxophyto-12,15-dienoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:17.92;1:20:4.78",
        "pkb": "1:19:-4.95",
        "smiles": "CC/C=C\\CC1C=CC(=O)C1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-(3-(acetylhydroxyamino)-2-hydroxypropyl)phosphonate",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-(3-(acetylhydroxyamino)-2-hydroxypropyl)phosphonate; (R)-(3-(acetylhydroxyamino)-2-hydroxypropyl)phosphonic acid; 73240-15-0; AC1L4EYL; Antibiotic FR 33289; CTK2H8282; FR 33289; FR-33289; LS-106404; [(2R)-3-[acetyl(hydroxy)amino]-2-hydroxypropyl]phosphonic acid; phosphonic acid, (3-(acetylhydroxyamino)-2-hydroxypropyl)-, (R)-",
            "MetaCyc: CPD-15962"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -301.63,
        "deltagerr": 1.33,
        "formula": "C5H11NO6P",
        "id": "cpd35173",
        "inchikey": "SMXUDUOWTDBXDT-RXMQYKEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 212.119,
        "name": "(R)-(3-(acetylhydroxyamino)-2-hydroxypropyl)phosphonate",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:15.12;1:9:7.91;1:10:8.52;1:12:1.77",
        "pkb": "1:7:-7.15;1:8:-3.01;1:9:-5.79",
        "smiles": "CC(=O)N(O)C[C@@H](O)CP(=O)([O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6-trinitrophenol dihydride-Meisenheimer complex, aci-nitro form",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6-trinitrophenol dihydride-Meisenheimer complex, aci-nitro form; O-[5-(hydroxynitroso)-3-(oxidonitroso)-2-oxocyclohexylidenenitroso]oxidanidolate",
            "MetaCyc: CPD-17570"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C6H6N3O7",
        "id": "cpd35174",
        "inchikey": "MUAZTGHPMLYIFL-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 231.121,
        "name": "2,4,6-trinitrophenol dihydride-Meisenheimer complex, aci-nitro form",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:1:16.41;1:11:1.11",
        "pkb": "1:8:-2.72;1:9:-4.83;1:11:-8.87",
        "smiles": "O=C1/C(=[N+](/[O-])O)CC(=[N+]([O-])[O-])C/C1=[N+](/[O-])O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z)-eicosenoic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z)-eicosenoic acid; (9Z)-icos-9-enoate; cis-9-eicosenoate; gadoleic acid",
            "MetaCyc: CPD-16709"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 323.8,
        "deltagerr": 1.6,
        "formula": "C20H37O2",
        "id": "cpd35175",
        "inchikey": "LQJBNNIYVWPHFW-QXMHVHEDSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 309.511,
        "name": "(9Z)-eicosenoic acid",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:4.99",
        "pkb": "",
        "smiles": "CCCCCCCCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ManNAcA",
        "abstract_compound": null,
        "aliases": [
            "Name: ManNAcA; N-acetyl-alpha-D-mannosaminouronate",
            "MetaCyc: CPD-15664"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -138.03,
        "deltagerr": 0.53,
        "formula": "C8H12NO7",
        "id": "cpd35176",
        "inchikey": "KSOXQRPSZKLEOR-DSONUZEHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 234.185,
        "name": "ManNAcA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:19.90;1:9:12.82;1:11:14.51;1:12:13.43;1:14:3.37;1:15:11.58",
        "pkb": "1:10:-1.57;1:11:-3.53;1:12:-3.72;1:15:-4.23;1:16:-4.59",
        "smiles": "CC(=O)N[C@@H]1[C@@H](O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(2R,3E)-phycoerythrobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (2R,3E)-phycoerythrobilin",
            "MetaCyc: CPD-17223"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -5.98,
        "deltagerr": 7.9,
        "formula": "C33H36N4O6",
        "id": "cpd35177",
        "inchikey": "IGJXAXFFKKRFKU-NDGVYKEISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.671,
        "name": "(2R,3E)-phycoerythrobilin",
        "notes": [
            "GC"
        ],
        "pka": "1:19:11.21;1:26:13.60;1:36:15.26;1:37:15.87;1:39:4.45;1:41:3.86",
        "pkb": "1:34:5.94;1:43:-0.36",
        "smiles": "C=CC1=C(C)[C@@H](CC2=N/C(=C\\c3[nH]c(/C=C4\\NC(=O)[C@H](C)\\C4=C/C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-acetylnivalenol",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-acetylnivalenol",
            "MetaCyc: CPD-18426"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C17H22O8",
        "id": "cpd35178",
        "inchikey": "XGCUCFKWVIWWNW-OLDBWKBOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 354.356,
        "name": "4-acetylnivalenol",
        "notes": [
            "GC"
        ],
        "pka": "1:18:15.00;1:21:13.24;1:22:12.59",
        "pkb": "1:18:-2.84;1:19:-7.13;1:20:-6.40;1:21:-3.64;1:22:-3.77;1:23:-3.93;1:25:-4.57",
        "smiles": "CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)C21CO1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phenyl-Cobeta-methylcobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: phenyl-Cobeta-methylcobamide",
            "MetaCyc: CPD-20868"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C60H87CoN11O15P",
        "id": "cpd35179",
        "inchikey": "IALQJVZVVGVABU-NSXVPDJBSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1292.316,
        "name": "phenyl-Cobeta-methylcobamide",
        "notes": [
            "GC"
        ],
        "pka": "1:60:16.05;1:66:15.28;1:71:14.49;1:79:12.35;1:81:1.82",
        "pkb": "1:71:-2.98;1:75:-0.94;1:77:-1.43;1:78:-0.44;1:79:-3.98",
        "smiles": "CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@H](Oc8ccccc8)[C@@H]6O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co-2]753C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "petunidin",
        "abstract_compound": null,
        "aliases": [
            "Name: petunidin",
            "MetaCyc: CPD-15003"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C16H11O7",
        "id": "cpd35180",
        "inchikey": "AFOLOMGWVXKIQL-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.259,
        "name": "petunidin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:17:7.80;1:18:6.81;1:19:8.69;1:20:5.99;1:21:11.97",
        "pkb": "1:17:-5.87;1:18:-5.97;1:19:-6.10;1:20:-6.41;1:21:-5.52;1:22:-4.91",
        "smiles": "COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2[O-])cc(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N1,N8-bis(coumaroyl)-spermidine",
        "abstract_compound": null,
        "aliases": [
            "Name: N1,N8-bis(coumaroyl)-spermidine",
            "MetaCyc: CPD-17699"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 263.23,
        "deltagerr": 2.33,
        "formula": "C25H32N3O4",
        "id": "cpd35181",
        "inchikey": "QYBCBMVQSCJMSA-VOMDNODZSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.545,
        "name": "N1,N8-bis(coumaroyl)-spermidine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:16.40;1:28:15.90;1:29:9.63;1:30:9.08",
        "pkb": "1:26:10.31;1:29:-5.95;1:30:-5.95;1:31:-0.02;1:32:-0.62",
        "smiles": "O=C(/C=C/c1ccc(O)cc1)NCCCC[NH2+]CCCNC(=O)/C=C/c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-trans-3-oxo-undecenoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-trans-3-oxo-undecenoyl-CoA; 4E-3-oxo-undecenoyl-CoA",
            "MetaCyc: CPD-15678"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -301.97,
        "deltagerr": 2.31,
        "formula": "C32H48N7O18P3S",
        "id": "cpd35182",
        "inchikey": "XBFQFVLNMJDDNG-DUPKWVSKSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 943.749,
        "name": "4-trans-3-oxo-undecenoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:10.96;1:46:0.92;1:48:5.94;1:49:0.83;1:51:3.27",
        "pkb": "1:36:4.89;1:37:-7.46;1:38:-1.06",
        "smiles": "CCCCCC/C=C/C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "saframycin S",
        "abstract_compound": null,
        "aliases": [
            "Name: saframycin S",
            "MetaCyc: CPD-18041"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C28H31N3O9",
        "id": "cpd35183",
        "inchikey": "FKBKETJRCKZDAM-TVWJAPESSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 553.568,
        "name": "saframycin S",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:29:12.23;1:38:13.05",
        "pkb": "1:30:5.19;1:31:-2.23;1:37:-3.59;1:38:-3.69;1:39:-5.29;1:40:-5.92",
        "smiles": "COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)=O)N3[C@@H](O)[C@H](C2)N1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tobramycin 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: tobramycin 2''-phosphate",
            "MetaCyc: CPD-18048"
        ],
        "charge": 3,
        "comprised_of": null,
        "deltag": -101.37,
        "deltagerr": 2.62,
        "formula": "C18H41N5O12P",
        "id": "cpd35184",
        "inchikey": "CIJQBUDKHBXHON-PBHPGRRBSA-Q",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 550.522,
        "name": "tobramycin 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:27:13.11;1:28:0.48;1:30:5.51",
        "pkb": "1:19:9.31;1:20:8.43;1:21:8.91;1:22:7.54;1:23:9.76;1:27:-3.63",
        "smiles": "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP(=O)([O-])[O-])[C@H]2O)[C@H]([NH3+])C[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "fusicocca-1,10(14)-diene-3,8beta,16-triol",
        "abstract_compound": null,
        "aliases": [
            "Name: fusicocca-1,10(14)-diene-3,8beta,16-triol",
            "MetaCyc: CPD-16828"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -47.38,
        "deltagerr": 3.93,
        "formula": "C20H32O3",
        "id": "cpd35185",
        "inchikey": "QKFLTDNSUPOLAW-OFCQYXFWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 320.471,
        "name": "fusicocca-1,10(14)-diene-3,8beta,16-triol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:15.22;1:22:19.77;1:23:13.40",
        "pkb": "1:21:-3.09;1:22:-0.71;1:23:-3.48",
        "smiles": "CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(O)(CO)/C3=C/[C@@]2(C)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "9-hydroxynonanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 9-hydroxynonanoate",
            "MetaCyc: CPD-21101"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 54.64,
        "deltagerr": 0.63,
        "formula": "C9H17O3",
        "id": "cpd35186",
        "inchikey": "AFZMICRBFKZNIH-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 173.231,
        "name": "9-hydroxynonanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:16.84;1:11:4.83",
        "pkb": "1:10:-1.99",
        "smiles": "O=C([O-])CCCCCCCCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "labdenediol",
        "abstract_compound": null,
        "aliases": [
            "Name: labdenediol",
            "MetaCyc: CPD-18878"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -34.1,
        "deltagerr": 3.56,
        "formula": "C20H36O2",
        "id": "cpd35187",
        "inchikey": "LEOHDQKUMQKLMP-YHOUDPESSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 308.503,
        "name": "labdenediol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:16.33",
        "pkb": "1:21:-2.22;1:22:-0.44",
        "smiles": "C/C(=C\\CO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "brassicicene D",
        "abstract_compound": null,
        "aliases": [
            "Name: brassicicene D",
            "MetaCyc: CPD-16833"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -71.17,
        "deltagerr": 4.43,
        "formula": "C21H30O5",
        "id": "cpd35188",
        "inchikey": "WRNBXNJPKBYCIY-HUIDBUHHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 362.465,
        "name": "brassicicene D",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:22:14.89;1:24:13.56;1:25:12.85",
        "pkb": "1:22:-2.86;1:23:-8.04;1:24:-3.49;1:25:-3.68;1:26:-4.12",
        "smiles": "C=C1C(=O)C(C(C)C)=C2CC(O)[C@H](C)[C@@H]3CCC(O)(COC)/C3=C/[C@@]12O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid; lanthionine ketimine",
            "MetaCyc: CPD-16728"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -141.43,
        "deltagerr": 1.28,
        "formula": "C6H5NO4S",
        "id": "cpd35189",
        "inchikey": "XIVVIYYWXOMYOD-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 187.17,
        "name": "3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:3.10;1:10:3.84",
        "pkb": "1:7:-2.69",
        "smiles": "O=C([O-])C1=NC(C(=O)[O-])CSC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "firefly oxyluciferin-dioxetanone",
        "abstract_compound": null,
        "aliases": [
            "Name: firefly oxyluciferin-dioxetanone",
            "MetaCyc: CPD-20239"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -83.3,
        "deltagerr": 4.05,
        "formula": "C11H6N2O4S2",
        "id": "cpd35190",
        "inchikey": "SGSVGKXZUSJOKI-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 294.299,
        "name": "firefly oxyluciferin-dioxetanone",
        "notes": [
            "GC"
        ],
        "pka": "1:14:9.22",
        "pkb": "1:12:1.07;1:13:-7.11;1:14:-5.53;1:17:-5.63",
        "smiles": "O=C1OOC12CSC(c1nc3ccc(O)cc3s1)=N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "8-O-methylfusarubinaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 8-O-methylfusarubinaldehyde",
            "MetaCyc: CPD-18182"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10.5,
        "deltagerr": 2.56,
        "formula": "C16H16O5",
        "id": "cpd35191",
        "inchikey": "AGABHJGVAITCLH-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.299,
        "name": "8-O-methylfusarubinaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:4:14.94;1:19:7.69",
        "pkb": "1:17:-7.04;1:18:-7.66;1:19:-6.17;1:20:-4.55;1:21:-5.18",
        "smiles": "COc1cc(OC)c2c(O)c(C=O)c(CC(C)=O)cc2c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ambiguine E",
        "abstract_compound": null,
        "aliases": [
            "Name: ambiguine E",
            "MetaCyc: CPD-20777"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C26H30ClN2O2",
        "id": "cpd35192",
        "inchikey": "IMEPMHNRALAUJN-JUCHLZPKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 436.98,
        "name": "ambiguine E",
        "notes": [
            "GC"
        ],
        "pka": "1:7:16.26;1:29:15.62;1:30:12.08",
        "pkb": "1:30:-4.08;1:31:-4.26",
        "smiles": "C#[N+][C@]12C3OC3C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7beta-hydroxy-ent-sandaracopimaradiene",
        "abstract_compound": null,
        "aliases": [
            "Name: 7beta-hydroxy-ent-sandaracopimaradiene",
            "MetaCyc: CPD-16627"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.3,
        "deltagerr": 3.97,
        "formula": "C20H32O",
        "id": "cpd35193",
        "inchikey": "BNRZBCUNLMPNJG-DSJDWBEOSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 288.472,
        "name": "7beta-hydroxy-ent-sandaracopimaradiene",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:21:18.94",
        "pkb": "1:21:-1.08",
        "smiles": "C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Mo(Dtpp-mGDP)2",
        "abstract_compound": null,
        "aliases": [
            "Name: Mo(Dtpp-mGDP)2; Mo-bis(pyranopterin guanosine dinucleotide); Mo-bisPGD; bis(guanylyl molybdopterin) cofactor; bis(molybdopterin guanine dinucleotide)molybdenum; bis(molybdopterin guanine dinucleotide)molybdenum cofactor; bis-MGD; mo-bis(molybdopterin guanine dinucleotide); molybdo-bis(pyranopterin guanine dinucleotide)",
            "MetaCyc: CPD-15873"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H44MoN20O27P4S4",
        "id": "cpd35194",
        "inchikey": "SPLYCLQDZVSNSU-HWCCSRDCSA-F",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1584.98,
        "name": "Mo(Dtpp-mGDP)2",
        "notes": [
            "GC"
        ],
        "pka": "1:28:7.51;1:29:9.86;1:36:3.00;1:38:1.56;1:75:8.11;1:76:10.46;1:82:3.57;1:85:2.13",
        "pkb": "",
        "smiles": "Nc1nc2c(c(=O)[nH]1)N[C@H]1C3=C(S[Mo]4(=O)(SC5=C(S4)[C@@H]4Nc6c(nc(N)[nH]c6=O)N[C@@H]4O[C@@H]5COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4O)S3)[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate",
            "MetaCyc: CPD-17512"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -22.41,
        "deltagerr": 1.78,
        "formula": "C9H11O4",
        "id": "cpd35195",
        "inchikey": "ABMPOYCAXJZJJB-RQJHMYQMSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 183.183,
        "name": "3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:17.32;1:12:3.33",
        "pkb": "1:10:-1.78;1:11:-9.67",
        "smiles": "O=C([O-])C(=O)C[C@@H]1C=C[C@H](O)CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "phosphatidylserine (1,2-dimyristoyl)",
        "abstract_compound": null,
        "aliases": [
            "Name: phosphatidylserine (1,2-dimyristoyl)",
            "MetaCyc: CPD-18401"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -427.35,
        "deltagerr": 2.59,
        "formula": "C34H65NO10P",
        "id": "cpd35196",
        "inchikey": "WKJDWDLHIOUPPL-JSOSNVBQSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 678.862,
        "name": "phosphatidylserine (1,2-dimyristoyl)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:38:1.47;1:41:2.18",
        "pkb": "1:35:9.38;1:36:-6.74;1:37:-7.35",
        "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "meropenem",
        "abstract_compound": null,
        "aliases": [
            "Name: meropenem",
            "MetaCyc: CPD0-2611"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 79.02,
        "deltagerr": 3.81,
        "formula": "C17H25N3O5S",
        "id": "cpd35197",
        "inchikey": "DMJNNHOOLUXYBV-PQTSNVLCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 383.462,
        "name": "meropenem",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:11:19.12;1:21:15.00;1:25:3.28",
        "pkb": "1:18:9.39;1:21:-2.80;1:22:-3.54;1:23:-9.02",
        "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxytetracenomycin A2",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxytetracenomycin A2",
            "MetaCyc: CPD-19398"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -126.07,
        "deltagerr": 5.73,
        "formula": "C23H18O9",
        "id": "cpd35198",
        "inchikey": "MCIXGBCAADINCO-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 438.39,
        "name": "4-hydroxytetracenomycin A2",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:8.72;1:26:10.58;1:27:7.82",
        "pkb": "1:24:-5.33;1:25:-7.68;1:26:-4.71;1:27:-5.77;1:28:-8.45;1:29:-6.93;1:30:-4.61;1:31:-5.20",
        "smiles": "COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(OC)c(O)c1C3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-carboxymethylaminomethyluridine",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-carboxymethylaminomethyluridine; cmnm5U",
            "MetaCyc: CPD-19984"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -85.64,
        "deltagerr": 1.42,
        "formula": "C12H17N3O8",
        "id": "cpd35199",
        "inchikey": "VSCNRXVDHRNJOA-PNHWDRBUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 331.282,
        "name": "5-carboxymethylaminomethyluridine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:9.73;1:16:14.80;1:18:1.14;1:19:13.97;1:20:12.62",
        "pkb": "1:13:8.86;1:16:-2.98;1:19:-3.66;1:20:-3.79;1:23:-4.33",
        "smiles": "O=C([O-])C[NH2+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "aldehydo-3,6-dideoxy-L-arabino-hexose",
        "abstract_compound": null,
        "aliases": [
            "Name: aldehydo-3,6-dideoxy-L-arabino-hexose; aldehydo-ascarylose",
            "MetaCyc: CPD-16413"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -25.01,
        "deltagerr": 0.26,
        "formula": "C6H12O4",
        "id": "cpd35200",
        "inchikey": "GNTQICZXQYZQNE-KVQBGUIXSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.158,
        "name": "aldehydo-3,6-dideoxy-L-arabino-hexose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:8:15.55;1:9:13.40;1:10:14.17",
        "pkb": "1:7:-7.58;1:8:-3.01;1:9:-3.44;1:10:-3.18",
        "smiles": "C[C@H](O)[C@H](O)C[C@@H](O)C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "O-methyl-4-O-(2-O-methyl-alpha-L-rhamnopyranosyl)-hydroxybenzoate",
        "abstract_compound": null,
        "aliases": [
            "Name: O-methyl-4-O-(2-O-methyl-alpha-L-rhamnopyranosyl)-hydroxybenzoate; p-HBAD-I",
            "MetaCyc: CPD-18617"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -16.49,
        "deltagerr": 1.29,
        "formula": "C15H20O7",
        "id": "cpd35201",
        "inchikey": "QXNNDPYKYWOVHB-WHTBPNCESA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 312.319,
        "name": "O-methyl-4-O-(2-O-methyl-alpha-L-rhamnopyranosyl)-hydroxybenzoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:14.19;1:17:12.75",
        "pkb": "1:16:-3.61;1:17:-3.68;1:18:-6.91;1:19:-3.93;1:21:-4.55;1:22:-5.42",
        "smiles": "COC(=O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate",
        "abstract_compound": null,
        "aliases": [
            "Name: (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate",
            "MetaCyc: CPD-19108"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 107.98,
        "deltagerr": 2.62,
        "formula": "C13H11N2O2",
        "id": "cpd35202",
        "inchikey": "WGOVWFNMPRCMBJ-MRVPVSSYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 227.242,
        "name": "(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:16:4.38",
        "pkb": "1:14:0.27;1:15:-7.75",
        "smiles": "O=C([O-])[C@@H]1C=CCC2=C1Nc1ccccc1N2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate; 22-hydroxydocosahexaenoate",
            "MetaCyc: CPD-16909"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 323.77,
        "deltagerr": 2.24,
        "formula": "C22H31O3",
        "id": "cpd35203",
        "inchikey": "DTRUULZFBQUZPD-OAKYPOHLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 343.485,
        "name": "(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:16.79;1:24:4.89",
        "pkb": "1:23:-2.02",
        "smiles": "O=C([O-])CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(propoxyethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(propoxyethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide; pretilachlor",
            "MetaCyc: CPD-18951"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -18.79,
        "deltagerr": 1.82,
        "formula": "C16H24ClNO2",
        "id": "cpd35204",
        "inchikey": "GMDBXHNSCSJZLE-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 297.824,
        "name": "N-(propoxyethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide",
        "notes": [
            "GC"
        ],
        "pka": "1:12:16.77",
        "pkb": "1:19:-6.15;1:20:-4.13",
        "smiles": "CCCOCCN(C(=O)CCl)c1c(C)cccc1CC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(E)-4-methylnon-3-enoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (E)-4-methylnon-3-enoate",
            "MetaCyc: CPD-21095"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -53.8,
        "deltagerr": 0.68,
        "formula": "C10H17O2",
        "id": "cpd35205",
        "inchikey": "QQZVHSKDJXHMBX-VQHVLOKHSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 169.243,
        "name": "(E)-4-methylnon-3-enoate",
        "notes": [
            "GC"
        ],
        "pka": "1:12:5.13",
        "pkb": "",
        "smiles": "CCCCC/C(C)=C/CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose 2-acetyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose 2-acetyl-3'-isovalerate; sucrose 2-acetyl-3'-isovaleric acid",
            "MetaCyc: CPD-19623"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -121.8,
        "deltagerr": 1.33,
        "formula": "C19H32O13",
        "id": "cpd35206",
        "inchikey": "KAUHOBGBPASDCZ-RVCVYJABSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 468.454,
        "name": "sucrose 2-acetyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:20:15.07;1:21:14.56;1:22:13.52;1:25:14.06;1:26:12.99;1:27:12.45",
        "pkb": "1:20:-2.98;1:21:-2.98;1:22:-3.46;1:25:-3.65;1:26:-3.70;1:27:-3.69;1:29:-4.11;1:31:-4.71",
        "smiles": "CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Gly-Trp",
        "abstract_compound": null,
        "aliases": [
            "Name: Gly-Trp; glycyl-L-tryptophan",
            "MetaCyc: CPD-20347"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 82.32,
        "deltagerr": 1.11,
        "formula": "C13H15N3O3",
        "id": "cpd35207",
        "inchikey": "AJHCSUXXECOXOY-NSHDSACASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 261.28,
        "name": "Gly-Trp",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:15:16.17;1:16:13.70;1:18:3.82",
        "pkb": "1:14:8.14;1:17:-4.75",
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-3-sulfanylhexan-1-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-3-sulfanylhexan-1-ol; 3-methyl-3-sulfanylhexanol",
            "MetaCyc: CPD-21078"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -35.94,
        "deltagerr": 0.82,
        "formula": "C7H16OS",
        "id": "cpd35208",
        "inchikey": "PSALIMFZUGITJC-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 148.263,
        "name": "3-methyl-3-sulfanylhexan-1-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:8:15.99;1:9:9.94",
        "pkb": "1:8:-2.39",
        "smiles": "CCCC(C)(S)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "[4-(6-methylheptanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: [4-(6-methylheptanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
            "MetaCyc: CPD-19889"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -324.04,
        "deltagerr": 1.33,
        "formula": "C13H19O7P",
        "id": "cpd35209",
        "inchikey": "YBTPRHSACHYWOV-UHFFFAOYSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 318.263,
        "name": "[4-(6-methylheptanoyl)-5-oxo-2H-furan-3-yl]methyl phosphate",
        "notes": [
            "GC"
        ],
        "pka": "1:7:11.15;1:17:1.62;1:18:6.65",
        "pkb": "1:15:-7.11",
        "smiles": "CC(C)CCCCC(=O)C1=C(COP(=O)([O-])[O-])COC1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(d18:0/2-OH-24:0)",
        "abstract_compound": null,
        "aliases": [
            "Name: Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(d18:0/2-OH-24:0); M(IP)2C-2' (C24); M(IP)2C-B' (C24); inositol phosphomannosylinositol phosphoceramide B' (18:0/24:0); inositol phosphomannosylinositol phosphoceramide B' (C24)",
            "MetaCyc: CPD-16365"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -990.84,
        "deltagerr": 5.44,
        "formula": "C60H115NO25P2",
        "id": "cpd35210",
        "inchikey": "YIOXLZJXYRDBIN-BNZHPDCNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1312.508,
        "name": "Ins-1-P-6-Man-beta(1-2)-Ins-1-P-Cer(d18:0/2-OH-24:0)",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:61:12.48;1:65:13.55;1:71:13.17;1:72:14.10;1:74:12.83;1:75:12.00;1:77:2.14;1:79:1.54",
        "pkb": "1:65:-3.68;1:71:-3.67;1:72:-3.67;1:74:-3.67;1:75:-3.95",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O[C@@H]2O[C@H](COP(=O)([O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-deoxyloganetic alcohol",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-deoxyloganetic alcohol; 7-deoxyloganetol",
            "MetaCyc: CPD-21280"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -80.23,
        "deltagerr": 1.99,
        "formula": "C10H16O3",
        "id": "cpd35211",
        "inchikey": "HNINLNSOSQUTPL-CEPLBNANSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 184.235,
        "name": "7-deoxyloganetic alcohol",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.06;1:12:12.10",
        "pkb": "1:11:-2.78;1:12:-4.07;1:13:-4.89",
        "smiles": "C[C@H]1CC[C@@H]2C(CO)=COC(O)[C@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-O-dimethylallyl-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-O-dimethylallyl-L-tyrosine",
            "MetaCyc: CPD-16653"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 113.23,
        "deltagerr": 1.18,
        "formula": "C14H19NO3",
        "id": "cpd35212",
        "inchikey": "DVPQPQUTSYCKEZ-ZDUSSCGKSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 249.309,
        "name": "4-O-dimethylallyl-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:17:1.98",
        "pkb": "1:15:9.47;1:18:-4.92",
        "smiles": "CC(C)=CCOc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-demethyltoxoflavin",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-demethyltoxoflavin",
            "MetaCyc: CPD-21067"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 15.78,
        "deltagerr": 2.75,
        "formula": "C6H4N5O2",
        "id": "cpd35213",
        "inchikey": "NBHLZDGUWANCEZ-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 179.138,
        "name": "6-demethyltoxoflavin",
        "notes": [
            "GC"
        ],
        "pka": "1:10:5.96",
        "pkb": "1:8:-7.86;1:9:-1.07",
        "smiles": "Cn1ncnc2c(=O)[n-]c(=O)nc1-2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(2-hydroxytetracosanoyl)sphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: N-(2-hydroxytetracosanoyl)sphinganine; N-(2-hydroxytetracosanyl)-dihydrosphingosine; cer2'_24; ceramide B' (C24); ceramide-2' (C24); ceramide-2' (sphinganine:N-C24:2OH)",
            "MetaCyc: CPD-16354"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -90.44,
        "deltagerr": 3.29,
        "formula": "C42H85NO4",
        "id": "cpd35214",
        "inchikey": "DGORBCXEWSENPF-HMVVSKLPSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 668.138,
        "name": "N-(2-hydroxytetracosanoyl)sphinganine",
        "notes": [
            "GC"
        ],
        "pka": "1:43:12.86;1:44:15.24;1:45:14.54;1:46:13.97",
        "pkb": "1:44:-2.79;1:45:-3.01;1:46:-3.60;1:47:-5.47",
        "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a cytosine-cytosine (6-4) photoproduct in DNA",
        "abstract_compound": null,
        "aliases": [
            "Name: a cytosine-cytosine (6-4) photoproduct in DNA",
            "MetaCyc: CPD-20740"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C18H23N6O16P3R2",
        "id": "cpd35215",
        "inchikey": "",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a cytosine-cytosine (6-4) photoproduct in DNA",
        "notes": [
            "GC"
        ],
        "pka": "1:27:3.04;1:31:2.49;1:33:1.78",
        "pkb": "1:19:7.27;1:21:-1.61;1:22:0.72;1:37:-5.29;1:38:-4.65",
        "smiles": "*OP(=O)([O-])OC[C@H]1OC2C[C@@H]1OP(=O)([O-])OC[C@H]1OC(C[C@@H]1OP(=O)([O-])O*)n1ccc(nc1=O)C1C([NH3+])C(N)=NC(=O)N21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "olivoretin A",
        "abstract_compound": null,
        "aliases": [
            "Name: olivoretin A",
            "MetaCyc: CPD-18340"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C29H43N3O2",
        "id": "cpd35216",
        "inchikey": "HQINLFPKZPQGGD-ZVYOULDASA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 465.678,
        "name": "olivoretin A",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:30:17.21;1:31:13.24",
        "pkb": "1:32:-0.64;1:33:-3.32;1:34:-4.43",
        "smiles": "C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](COC)NC(=O)[C@H](C(C)C)N3C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(methylsulfanyl)adenine",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(methylsulfanyl)adenine; 2-methylthioadenine",
            "MetaCyc: CPD-20884"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 87.21,
        "deltagerr": 2.85,
        "formula": "C6H7N5S",
        "id": "cpd35217",
        "inchikey": "FXGXEFXCWDTSQK-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 181.215,
        "name": "2-(methylsulfanyl)adenine",
        "notes": [
            "GC"
        ],
        "pka": "1:7:19.65;1:9:9.74",
        "pkb": "1:7:-6.47;1:8:-0.94;1:10:5.49;1:11:-8.17",
        "smiles": "CSc1nc(N)c2nc[nH]c2n1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-(L-threonyl)-2-acetamido-2-deoxy-beta-uronatemannosyl-(beta1->4)-2,3-diacetamido-2,3-dideoxy-alpha-D-uronateglucosyl-(beta1->3)-N-acetyl-alpha-D-glucosamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-(L-threonyl)-2-acetamido-2-deoxy-beta-uronatemannosyl-(beta1->4)-2,3-diacetamido-2,3-dideoxy-alpha-D-uronateglucosyl-(beta1->3)-N-acetyl-alpha-D-glucosamine",
            "MetaCyc: CPD-17867"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -226.26,
        "deltagerr": 2.67,
        "formula": "C30H45N5O20",
        "id": "cpd35218",
        "inchikey": "WYPXVILAGFNHCL-GHNRJUNNSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 795.707,
        "name": "6-(L-threonyl)-2-acetamido-2-deoxy-beta-uronatemannosyl-(beta1->4)-2,3-diacetamido-2,3-dideoxy-alpha-D-uronateglucosyl-(beta1->3)-N-acetyl-alpha-D-glucosamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:24:13.26;1:32:19.92;1:33:12.19;1:34:12.59;1:35:11.33;1:46:3.63;1:48:3.03;1:50:11.82",
        "pkb": "1:50:-4.23",
        "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@H]1NC(C)=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "18-carboxyl oleoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 18-carboxyl oleoyl-CoA; omega-carboxy-(9Z)-octadec-9-enoyl-CoA",
            "MetaCyc: CPD-17624"
        ],
        "charge": -5,
        "comprised_of": null,
        "deltag": -215.48,
        "deltagerr": 2.59,
        "formula": "C39H61N7O19P3S",
        "id": "cpd35219",
        "inchikey": "IISWKVFHQLAOMW-BTFUZUOASA-I",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1056.928,
        "name": "18-carboxyl oleoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:48:5.20;1:54:0.92;1:56:5.98;1:57:0.83;1:59:3.26",
        "pkb": "1:43:4.64;1:44:-7.46;1:45:-1.06",
        "smiles": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tunicamycin B1",
        "abstract_compound": null,
        "aliases": [
            "Name: tunicamycin B1",
            "MetaCyc: CPD-19370"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -463.9,
        "deltagerr": 4.9,
        "formula": "C38H62N4O16",
        "id": "cpd35220",
        "inchikey": "QYVMTFXNKNWWFX-FKUQJQMGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 830.925,
        "name": "tunicamycin B1",
        "notes": [
            "GC"
        ],
        "pka": "1:39:11.92;1:40:12.41;1:41:9.70;1:48:13.10;1:49:14.58;1:50:14.02;1:52:13.47;1:53:12.77",
        "pkb": "1:48:-3.60;1:49:-3.63;1:50:-3.52;1:52:-3.67;1:53:-3.79",
        "smiles": "CCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CC(O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "african-2-ene",
        "abstract_compound": null,
        "aliases": [
            "Name: african-2-ene",
            "MetaCyc: CPD-20164"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 56.26,
        "deltagerr": 4.2,
        "formula": "C15H24",
        "id": "cpd35221",
        "inchikey": "RVGPFHSJCWZEDT-ZLDLUXBVSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 204.355,
        "name": "african-2-ene",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CC1=C2CC(C)(C)C[C@@H]3C[C@]3(C)[C@H]2CC1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-hydroxy-3-methylbenzaldehyde",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-hydroxy-3-methylbenzaldehyde",
            "MetaCyc: CPD-18290"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.52,
        "deltagerr": 0.77,
        "formula": "C8H8O2",
        "id": "cpd35222",
        "inchikey": "BAKYASSDAXQKKY-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 136.15,
        "name": "4-hydroxy-3-methylbenzaldehyde",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:7.69",
        "pkb": "1:9:-7.10;1:10:-7.41",
        "smiles": "Cc1cc(C=O)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonate; 3-deoxy-D-glycero-alpha-D-galacto-nonulosonate; alpha-Kdn",
            "MetaCyc: CPD-21260"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -185.49,
        "deltagerr": 0.45,
        "formula": "C9H15O9",
        "id": "cpd35223",
        "inchikey": "CLRLHXKNIYJWAW-LSRLBZCKSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 267.212,
        "name": "3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:10:15.80;1:11:14.98;1:12:14.24;1:13:12.68;1:14:13.32;1:16:2.89;1:17:11.11",
        "pkb": "1:10:-2.97;1:11:-3.27;1:12:-3.52;1:13:-3.62;1:14:-3.65;1:17:-5.17;1:18:-4.45",
        "smiles": "O=C([O-])[C@@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-oleoyl-2-palmitoyl-glycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-oleoyl-2-palmitoyl-glycerol",
            "MetaCyc: CPD-17272"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 566.54,
        "deltagerr": 2.93,
        "formula": "C37H70O5",
        "id": "cpd35224",
        "inchikey": "DOZKMFVMCATMEH-OZKTZCCCSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.957,
        "name": "1-oleoyl-2-palmitoyl-glycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:14.58",
        "pkb": "1:38:-2.98;1:39:-6.74;1:40:-7.35",
        "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "theopederin B",
        "abstract_compound": null,
        "aliases": [
            "Name: theopederin B",
            "MetaCyc: CPD-21479"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -303.14,
        "deltagerr": 4.94,
        "formula": "C28H47NO11",
        "id": "cpd35225",
        "inchikey": "HNGPDWRIFRLACY-HRALQUFGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 573.679,
        "name": "theopederin B",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.18;1:29:12.10;1:30:19.60;1:32:11.12",
        "pkb": "1:30:-2.72;1:32:-4.42;1:35:-3.65;1:36:-4.47;1:37:-4.92;1:39:-4.10",
        "smiles": "C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCCC(=O)OC)O[C@@H]23)O[C@H](C)[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "isovitexin 2''-O-arabinosyl 7-O-galactoside",
        "abstract_compound": null,
        "aliases": [
            "Name: isovitexin 2''-O-arabinosyl 7-O-galactoside",
            "MetaCyc: CPD-18170"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -552.84,
        "deltagerr": 5.55,
        "formula": "C32H37O19",
        "id": "cpd35226",
        "inchikey": "PBZKZNBPDHJOIG-TWCGKSTOSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 726.641,
        "name": "isovitexin 2''-O-arabinosyl 7-O-galactoside",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:35:8.73;1:39:13.23;1:40:6.87;1:41:14.47;1:42:12.76;1:43:13.86;1:44:12.17;1:45:11.26",
        "pkb": "1:35:-6.39;1:39:-3.68;1:40:-6.53;1:41:-3.68;1:42:-3.65;1:43:-3.94;1:44:-3.95;1:45:-4.39",
        "smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3CO[C@@H](O)[C@@H](O)[C@@H]3O)c([O-])c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "lipid A-core-pyrophosphoethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: lipid A-core-pyrophosphoethanolamine",
            "MetaCyc: CPD-15242"
        ],
        "charge": -9,
        "comprised_of": null,
        "deltag": -3633.04,
        "deltagerr": 20.48,
        "formula": "C172H302N4O97P5",
        "id": "cpd35227",
        "inchikey": "JQYSNMYFHNBOPF-XJEIIPFKSA-E",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 4133.115,
        "name": "lipid A-core-pyrophosphoethanolamine",
        "notes": [
            "GC"
        ],
        "pka": "1:227:0.76;1:228:5.82;1:229:0.25;1:231:5.30;1:233:1.28;1:234:6.42;1:236:3.26;1:238:1.96",
        "pkb": "",
        "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)([O-])OP(=O)([O-])OCC[NH3+])[C@@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-chloro-6-demethyltetracycline",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-chloro-6-demethyltetracycline; demeclocycline",
            "MetaCyc: CPD-19257"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -196.34,
        "deltagerr": 4.72,
        "formula": "C21H20ClN2O8",
        "id": "cpd35228",
        "inchikey": "HACVRJQARVMPPW-SEYHBJAFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.851,
        "name": "7-chloro-6-demethyltetracycline",
        "notes": [
            "GC"
        ],
        "pka": "1:23:15.81;1:25:9.13;1:26:14.08;1:27:5.27;1:28:2.96;1:32:11.65",
        "pkb": "1:24:8.35;1:25:-6.05;1:26:-3.35;1:27:-7.06;1:28:-6.60;1:31:-1.86;1:32:-4.54",
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "apo-14'-lycopenal",
        "abstract_compound": null,
        "aliases": [
            "Name: apo-14'-lycopenal",
            "MetaCyc: CPD-21205"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 119.74,
        "deltagerr": 3.63,
        "formula": "C22H30O",
        "id": "cpd35229",
        "inchikey": "GIKHYDJRGRLGLM-QJFBVCMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 310.478,
        "name": "apo-14'-lycopenal",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:23:-4.26",
        "smiles": "CC(C)=CCC/C(C)=C/C=C\\C(C)=C/C=C/C(C)=C/C=C/C=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "methylglutaconyl hydroxy ornithine",
        "abstract_compound": null,
        "aliases": [
            "Name: methylglutaconyl hydroxy ornithine",
            "MetaCyc: CPD-17186"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -197.39,
        "deltagerr": 1.41,
        "formula": "C11H17N2O6",
        "id": "cpd35230",
        "inchikey": "WKYDRCQCQXZNIH-FNORWQNLSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 273.265,
        "name": "methylglutaconyl hydroxy ornithine",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:15:4.26;1:17:1.88;1:19:8.66",
        "pkb": "1:12:9.37;1:14:-3.84;1:19:-5.51",
        "smiles": "C/C(=C\\C(=O)N(O)CCCC([NH3+])C(=O)[O-])CC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,6'OH-BDE80",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,6'OH-BDE80; 6,6'-oxybis(2,4-dibromophenol)",
            "MetaCyc: CPD-20591"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -12.18,
        "deltagerr": 5.75,
        "formula": "C12H5Br4O3",
        "id": "cpd35231",
        "inchikey": "KIHDTBLTKPAXNV-UHFFFAOYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 517.794,
        "name": "2,6'OH-BDE80",
        "notes": [
            "GC"
        ],
        "pka": "1:17:4.87;1:18:8.50",
        "pkb": "1:17:-7.35;1:18:-7.35;1:19:-3.79",
        "smiles": "[O-]c1c(Br)cc(Br)cc1Oc1cc(Br)cc(Br)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "pseudolaric acid C",
        "abstract_compound": null,
        "aliases": [
            "Name: pseudolaric acid C",
            "MetaCyc: CPD-20248"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C21H25O7",
        "id": "cpd35232",
        "inchikey": "RBXVTEUAOTYIME-GPGKBOPFSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 389.424,
        "name": "pseudolaric acid C",
        "notes": [
            "GC"
        ],
        "pka": "1:23:4.04;1:26:13.80",
        "pkb": "1:24:-6.68;1:25:-7.34;1:26:-3.32",
        "smiles": "COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)[O-])OC3=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sucrose-3-(2-methyl)butyryl-4-isovaleroyl-3'-isovalerate",
        "abstract_compound": null,
        "aliases": [
            "Name: sucrose-3-(2-methyl)butyryl-4-isovaleroyl-3'-isovalerate",
            "MetaCyc: CPD-19048"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.59,
        "deltagerr": 2.01,
        "formula": "C27H46O14",
        "id": "cpd35233",
        "inchikey": "YUKHDORWTMHOFN-MAKMTIOGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 594.652,
        "name": "sucrose-3-(2-methyl)butyryl-4-isovaleroyl-3'-isovalerate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:28:14.96;1:29:14.39;1:30:13.57;1:33:12.91;1:34:12.21",
        "pkb": "1:28:-2.98;1:29:-2.98;1:30:-3.46;1:33:-3.70;1:34:-3.97;1:36:-3.98;1:40:-4.60;1:41:-5.35",
        "smiles": "CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(10E,12Z)-10,12-hexadecadienoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (10E,12Z)-10,12-hexadecadienoyl-CoA",
            "MetaCyc: CPD-16002"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -147.99,
        "deltagerr": 2.66,
        "formula": "C37H58N7O17P3S",
        "id": "cpd35234",
        "inchikey": "BYTPWDGOFOHVBJ-VQPDXUEBSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 997.883,
        "name": "(10E,12Z)-10,12-hexadecadienoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:12.61;1:50:0.92;1:52:5.94;1:53:0.83;1:55:3.27",
        "pkb": "1:41:4.89;1:42:-7.46;1:43:-1.06;1:47:-3.87",
        "smiles": "CCC/C=C\\C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide; 4-methylamino-4-de(dimethylamino)anhydrotetracycline",
            "MetaCyc: CPD-19271"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -184.9,
        "deltagerr": 4.4,
        "formula": "C21H20N2O7",
        "id": "cpd35235",
        "inchikey": "IIHPMGDKNZPGON-QYAMTVPHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.398,
        "name": "(4S,4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide",
        "notes": [
            "GC"
        ],
        "pka": "1:22:15.77;1:24:9.06;1:25:8.02;1:26:3.45;1:30:11.05",
        "pkb": "1:23:9.64;1:24:-6.06;1:25:-5.76;1:26:-6.44;1:27:-8.57;1:29:-1.76;1:30:-4.58",
        "smiles": "C[NH2+][C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(-)-DCA-CC",
        "abstract_compound": null,
        "aliases": [
            "Name: (-)-DCA-CC; (-)-dehydrodiconiferyl acid carboxylate; (2R,3R)-5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate",
            "MetaCyc: CPD-17079"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": -104.11,
        "deltagerr": 2.43,
        "formula": "C20H16O8",
        "id": "cpd35236",
        "inchikey": "JTHPLBUVRLOJBB-VCPQXCNPSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.342,
        "name": "(-)-DCA-CC",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:21:9.91;1:23:3.07;1:25:3.77",
        "pkb": "1:21:-5.10;1:26:-4.44;1:27:-4.95;1:28:-5.49",
        "smiles": "COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@H]2C(=O)[O-])ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "22,26-dihydroxycholesterol",
        "abstract_compound": null,
        "aliases": [
            "Name: 22,26-dihydroxycholesterol",
            "MetaCyc: CPD-18643"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -58.7,
        "deltagerr": 6.91,
        "formula": "C27H46O3",
        "id": "cpd35237",
        "inchikey": "YDFJGPFMKWECQA-RILARPOQSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 418.659,
        "name": "22,26-dihydroxycholesterol",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:28:17.42;1:29:18.20;1:30:19.48",
        "pkb": "1:28:-1.94;1:29:-1.35;1:30:-0.69",
        "smiles": "CC(CO)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "CDP-1,2-dicis-vaccenoylglycerol",
        "abstract_compound": null,
        "aliases": [
            "Name: CDP-1,2-dicis-vaccenoylglycerol",
            "MetaCyc: CPD-18355"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 231.21,
        "deltagerr": 3.58,
        "formula": "C48H83N3O15P2",
        "id": "cpd35238",
        "inchikey": "KISJWPWNABZPGN-LDCPCQEUSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1004.142,
        "name": "CDP-1,2-dicis-vaccenoylglycerol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:19.22;1:54:14.03;1:55:12.56;1:58:3.20;1:60:1.82",
        "pkb": "1:50:4.34;1:52:-7.04;1:54:-3.66;1:55:-3.79;1:65:-4.79",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-phenyl-5-sulfanilamidopyrazole",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-phenyl-5-sulfanilamidopyrazole; 3-(p-aminobenzenesulfonamido)-2-phenylpyrazole; 5-sulfanilamido-1-phenylpyrazole; N'-(1-phenylpyrazol-5-yl)sulfanilamide; N1-(1-phenylpyrazol-5-yl)sulfanilamide; sulfaphenazole; sulphaphenazole",
            "MetaCyc: CPD-20633"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H13N4O2S",
        "id": "cpd35239",
        "inchikey": "MLQNXZIAPYTJLZ-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 314.361,
        "name": "1-phenyl-5-sulfanilamidopyrazole",
        "notes": [
            "GC"
        ],
        "pka": "1:18:6.82",
        "pkb": "1:16:1.84;1:17:2.44",
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "12a-deshydroxy-desmethylanthrotainin",
        "abstract_compound": null,
        "aliases": [
            "Name: 12a-deshydroxy-desmethylanthrotainin; 3,4a,8,10,11-pentahydroxy-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide; 3,4a,8,10,11-pentahydroxy-1,12-dioxo-5,12a-dihydro-4H-tetracene-2-carboxamide",
            "MetaCyc: CPD-17876"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -226.71,
        "deltagerr": 4.33,
        "formula": "C19H14NO8",
        "id": "cpd35240",
        "inchikey": "AXSNNFSQKXGTIH-JANGERMGSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 384.321,
        "name": "12a-deshydroxy-desmethylanthrotainin",
        "notes": [
            "GC"
        ],
        "pka": "1:14:14.62;1:20:15.87;1:21:10.06;1:22:8.78;1:23:5.43;1:24:7.79;1:28:13.89",
        "pkb": "1:21:-6.09;1:22:-6.24;1:23:-6.20;1:24:-5.78;1:27:-1.32;1:28:-3.31",
        "smiles": "NC(=O)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2C1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7,8-dihydro-neoxanthin",
        "abstract_compound": null,
        "aliases": [
            "Name: 7,8-dihydro-neoxanthin",
            "MetaCyc: CPD-20698"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C40H58O4",
        "id": "cpd35241",
        "inchikey": "XSUSXVIQADSAIA-PJQROKOUSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 602.896,
        "name": "7,8-dihydro-neoxanthin",
        "notes": [
            "GC"
        ],
        "pka": "1:41:15.51;1:42:14.93;1:43:14.01",
        "pkb": "1:41:-2.74;1:42:-2.74;1:43:-3.20;1:44:-4.25",
        "smiles": "C/C(C=C=C1C(C)(C)CC(O)CC1(C)O)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC12OC1(C)CC(O)CC2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-(phosphooxy)pentanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-(phosphooxy)pentanoyl-CoA",
            "MetaCyc: CPD-20683"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": -1031.51,
        "deltagerr": 3.59,
        "formula": "C26H39N7O21P4S",
        "id": "cpd35242",
        "inchikey": "PEJFDCWHHVWOCK-XMWLYHNJSA-H",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 941.583,
        "name": "4-(phosphooxy)pentanoyl-CoA",
        "notes": [
            "GC"
        ],
        "pka": "1:40:0.77;1:41:6.85;1:42:0.59;1:44:5.89;1:45:2.13;1:47:3.28",
        "pkb": "1:30:4.88;1:31:-3.39",
        "smiles": "CC(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one; 6-dehydro-virginiae butanolide A",
            "MetaCyc: CPD-19936"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -123.78,
        "deltagerr": 1.05,
        "formula": "C12H20O4",
        "id": "cpd35243",
        "inchikey": "YSSMVENMLICSMX-BFHBGLAWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 228.288,
        "name": "(4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one",
        "notes": [
            "GC"
        ],
        "pka": "1:11:10.26;1:13:15.70",
        "pkb": "1:13:-2.65;1:14:-7.96;1:15:-7.03",
        "smiles": "CC(C)CCCC(=O)C1C(=O)OC[C@H]1CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "beta-oxo-L-tyrosine",
        "abstract_compound": null,
        "aliases": [
            "Name: beta-oxo-L-tyrosine",
            "MetaCyc: CPD-15507"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -42.89,
        "deltagerr": 0.71,
        "formula": "C9H9NO4",
        "id": "cpd35244",
        "inchikey": "OHSQAUATHYZSNO-ZETCQYMHSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 194.166,
        "name": "beta-oxo-L-tyrosine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:18.80;1:11:7.84;1:14:1.33",
        "pkb": "1:10:6.97;1:11:-6.94;1:12:-8.23",
        "smiles": "[NH3+][C@H](C(=O)[O-])C(=O)c1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-[(methylsulfanyl)methyl]furan",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-[(methylsulfanyl)methyl]furan; 2-[(methylthio)methyl]furan; 2-furfuryl methyl sulfide; furfuryl methyl sulfide",
            "MetaCyc: CPD-14760"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 5.27,
        "deltagerr": 1.55,
        "formula": "C6H8OS",
        "id": "cpd35245",
        "inchikey": "SKSFHXVDHVKIBN-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 128.189,
        "name": "2-[(methylsulfanyl)methyl]furan",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "",
        "pkb": "1:7:-2.90",
        "smiles": "CSCc1ccco1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "heptanoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: heptanoyl-CoA",
            "MetaCyc: CPD-14432"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -336.45,
        "deltagerr": 2.01,
        "formula": "C28H44N7O17P3S",
        "id": "cpd35246",
        "inchikey": "CHVYGJMBUXUTSX-SVHODSNWSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 875.674,
        "name": "heptanoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:38:12.61;1:41:0.92;1:43:5.94;1:44:0.83;1:46:3.27",
        "pkb": "1:32:4.89;1:33:-7.46;1:34:-1.06;1:38:-3.87",
        "smiles": "CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-ol; C.p.473",
            "MetaCyc: CPD-20666"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 228.46,
        "deltagerr": 7.3,
        "formula": "C50H72O2",
        "id": "cpd35247",
        "inchikey": "ILPGXKRLKPWUDA-MUPOWBRTSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.118,
        "name": "2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-ol",
        "notes": [
            "GC"
        ],
        "pka": "1:51:16.64;1:52:19.40",
        "pkb": "1:51:-2.08;1:52:-0.87",
        "smiles": "CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCC(C/C=C(\\C)CO)C1(C)C)C(C)(C)O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C95 dolichol",
        "abstract_compound": null,
        "aliases": [
            "Name: C95 dolichol; dolichol-19",
            "MetaCyc: CPD-17837"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 1957.8,
        "deltagerr": 10.71,
        "formula": "C95H156O",
        "id": "cpd35248",
        "inchikey": "OTRSDHXDHPEZNS-JLBBURDMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1314.277,
        "name": "C95 dolichol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:96:17.11",
        "pkb": "1:96:-1.88",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "melleolide C",
        "abstract_compound": null,
        "aliases": [
            "Name: melleolide C",
            "MetaCyc: CPD-20195"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -252.22,
        "deltagerr": 9.32,
        "formula": "C24H32O8",
        "id": "cpd35249",
        "inchikey": "XXMVVKDVYBWXPQ-QSNWBFGMSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 448.512,
        "name": "melleolide C",
        "notes": [
            "GC"
        ],
        "pka": "1:25:15.28;1:26:9.76;1:27:14.56;1:29:13.89;1:30:12.87",
        "pkb": "1:25:-2.77;1:26:-4.05;1:27:-3.07;1:28:-7.01;1:29:-3.23;1:30:-3.71;1:31:-4.85",
        "smiles": "COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(O)c1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-methylwelwitindolinone C isothiocyanate",
        "abstract_compound": null,
        "aliases": [
            "Name: N-methylwelwitindolinone C isothiocyanate",
            "MetaCyc: CPD-20813"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C22H21ClN2O2S",
        "id": "cpd35250",
        "inchikey": "ULCGNHFUBLOLRR-YLBNWIERSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 412.933,
        "name": "N-methylwelwitindolinone C isothiocyanate",
        "notes": [
            "GC"
        ],
        "pka": "1:13:15.69;1:17:12.08",
        "pkb": "1:24:-3.79;1:26:-8.64;1:27:-3.17",
        "smiles": "C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3C)C2(C)C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-sulfanylhexan-1-ol-[Cys] conjugate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-sulfanylhexan-1-ol-[Cys] conjugate; S-(1-hydroxyhexan-3-yl)-L-cysteine; S-(6-hydroxyhexan-4-yl)-L-cysteine",
            "MetaCyc: CPD-21118"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -107.47,
        "deltagerr": 0.96,
        "formula": "C9H19NO3S",
        "id": "cpd35251",
        "inchikey": "GTJBXOQYHBJVCS-MQWKRIRWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 221.314,
        "name": "3-sulfanylhexan-1-ol-[Cys] conjugate",
        "notes": [
            "GC"
        ],
        "pka": "1:11:15.94;1:12:2.56",
        "pkb": "1:10:9.14;1:11:-2.39",
        "smiles": "CCCC(CCO)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(25R)-26-oxocholest-4-en-3-one",
        "abstract_compound": null,
        "aliases": [
            "Name: (25R)-26-oxocholest-4-en-3-one; (25R)-3-oxocholest-4-en-26-al",
            "MetaCyc: CPD-19068"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -6.17,
        "deltagerr": 6.89,
        "formula": "C27H42O2",
        "id": "cpd35252",
        "inchikey": "BGGFPZPRXRJKGG-LUZKGJLSSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 398.628,
        "name": "(25R)-26-oxocholest-4-en-3-one",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:8:18.66;1:18:17.95",
        "pkb": "1:28:-7.02;1:29:-4.81",
        "smiles": "C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ravidomycin V",
        "abstract_compound": null,
        "aliases": [
            "Name: ravidomycin V",
            "MetaCyc: CPD-18159"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -194.77,
        "deltagerr": 4.24,
        "formula": "C31H34NO9",
        "id": "cpd35253",
        "inchikey": "GHLIFBNIGXVDHM-JFNKQFCGSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 564.611,
        "name": "ravidomycin V",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:34:8.68;1:35:13.42",
        "pkb": "1:32:8.00;1:33:-7.66;1:34:-6.15;1:35:-3.51;1:36:-6.98;1:37:-4.85;1:38:-5.32;1:39:-4.37",
        "smiles": "C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@H]([NH+](C)C)[C@H]3O)c21",
        "source": "Primary Database"
    },
    {
        "abbreviation": "amikacin 2''-phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: amikacin 2''-phosphate",
            "MetaCyc: CPD-18051"
        ],
        "charge": 2,
        "comprised_of": null,
        "deltag": -195.52,
        "deltagerr": 2.59,
        "formula": "C22H46N5O16P",
        "id": "cpd35254",
        "inchikey": "NWJZMCKMOQEJBD-UYFVGKHTSA-P",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 667.603,
        "name": "amikacin 2''-phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:32:13.91;1:33:12.28;1:36:0.48;1:37:5.52",
        "pkb": "1:23:9.87;1:24:8.45;1:25:8.93;1:26:9.36;1:32:-3.68;1:33:-3.95",
        "smiles": "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "C95 dolichol phosphate",
        "abstract_compound": null,
        "aliases": [
            "Name: C95 dolichol phosphate; dolichol-19 phosphate",
            "MetaCyc: CPD-17830"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 1746.11,
        "deltagerr": 10.74,
        "formula": "C95H155O4P",
        "id": "cpd35255",
        "inchikey": "CARWNZMMHHJJQO-JLBBURDMSA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1392.241,
        "name": "C95 dolichol phosphate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:96:1.80;1:97:6.82",
        "pkb": "",
        "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CCC(C)CCOP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "Valienamine",
        "abstract_compound": null,
        "aliases": [
            "Name: Valienamine; valienamine",
            "MetaCyc: CPD-17534"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -16.87,
        "deltagerr": 1.48,
        "formula": "C7H14NO4",
        "id": "cpd35256",
        "inchikey": "XPHOBMULWMGEBA-VZFHVOOUSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 176.192,
        "name": "Valienamine",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:9:15.41;1:10:12.83;1:11:13.91;1:12:14.81",
        "pkb": "1:8:8.30;1:9:-2.77;1:10:-3.47;1:11:-3.47;1:12:-3.63",
        "smiles": "[NH3+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-D-glucopyranose-(1->1)-beta-D-fructopyranose",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-D-glucopyranose-(1->1)-beta-D-fructopyranose; trehalulose",
            "MetaCyc: CPD-15713"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -376.09,
        "deltagerr": 2.77,
        "formula": "C12H22O11",
        "id": "cpd35257",
        "inchikey": "SVBWNHOBPFJIRU-IPFGBZKGSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 342.299,
        "name": "alpha-D-glucopyranose-(1->1)-beta-D-fructopyranose",
        "notes": [
            "GC"
        ],
        "pka": "1:13:14.80;1:14:13.70;1:15:14.36;1:16:13.18;1:17:15.28;1:18:12.08;1:19:12.67;1:20:10.27",
        "pkb": "1:13:-2.98;1:14:-3.53;1:15:-3.68;1:16:-3.65;1:17:-3.68;1:18:-3.95;1:19:-4.03;1:20:-4.86",
        "smiles": "OC[C@H]1O[C@H](OC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "tert-butoxymethanol",
        "abstract_compound": null,
        "aliases": [
            "Name: tert-butoxymethanol",
            "MetaCyc: CPD-19043"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 52.46,
        "deltagerr": 1.13,
        "formula": "C5H12O2",
        "id": "cpd35258",
        "inchikey": "NHNNIMVRQJIZFW-UHFFFAOYSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.149,
        "name": "tert-butoxymethanol",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:6:13.05",
        "pkb": "1:6:-3.65;1:7:-4.33",
        "smiles": "CC(C)(C)OCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S,6E,8E,10E,13E,15Z,17R,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S,6E,8E,10E,13E,15Z,17R,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoate; 4S,5,17R-trihydroxy-6E,8E,10E,13E,15Z,19Z-docosahexaenoate; aspirin triggered resolvin D4",
            "MetaCyc: CPD66-63"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 246.12,
        "deltagerr": 2.14,
        "formula": "C22H31O5",
        "id": "cpd35259",
        "inchikey": "YKPLJNOOLKUEBS-ZLJGQJRBSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 375.484,
        "name": "(4S,6E,8E,10E,13E,15Z,17R,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-hexaenoate",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:23:17.72;1:24:13.66;1:25:15.16;1:26:4.45",
        "pkb": "1:23:-1.61;1:24:-3.31;1:25:-3.18",
        "smiles": "CC/C=C\\C[C@@H](O)/C=C\\C=C\\C/C=C/C=C/C=C/C(O)[C@@H](O)CCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9Z,11E)-12-[(1'Z,3'Z)-hexadienyloxy]-9,11-dodecadienoate",
        "abstract_compound": null,
        "aliases": [
            "Name: (9Z,11E)-12-[(1'Z,3'Z)-hexadienyloxy]-9,11-dodecadienoate; (9Z,11E,1'E,3'Z)-12-(1'Z,3'Z-hexadienyloxy)-9,11-dodecadienoic acid; (9Z,11E,1'E,3'Z)-12-(1'Z,3'Z-hexadienyloxy)-9,11-dodecadienonate; (omega5Z)-etherolenate; (omega5Z)-etherolenic acid",
            "MetaCyc: CPD-21298"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.23,
        "deltagerr": 2.27,
        "formula": "C18H27O3",
        "id": "cpd35260",
        "inchikey": "QWRJRLCIDLDGLM-YKZXWFTNSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 291.409,
        "name": "(9Z,11E)-12-[(1'Z,3'Z)-hexadienyloxy]-9,11-dodecadienoate",
        "notes": [
            "GC"
        ],
        "pka": "1:19:4.99",
        "pkb": "1:21:-5.16",
        "smiles": "CC/C=C\\C=C/O/C=C/C=C\\CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "a nascent peptidoglycan (meso-DAP containing)",
        "abstract_compound": null,
        "aliases": [
            "Name: a nascent peptidoglycan (meso-DAP containing)",
            "MetaCyc: CPD-18807"
        ],
        "charge": -6,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C129H203N14O47P2R",
        "id": "cpd35261",
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        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 10000000.0,
        "name": "a nascent peptidoglycan (meso-DAP containing)",
        "notes": [
            "GC"
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        "pka": "1:164:3.69;1:166:4.59;1:167:3.93;1:169:4.20;1:171:3.17;1:173:3.45;1:175:2.78;1:177:1.71",
        "pkb": "",
        "smiles": "*O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]4O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](NC(C)=O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(methylsulfanyl)pentanenitrile",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-(methylsulfanyl)pentanenitrile",
            "MetaCyc: CPD-19504"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 21.1,
        "deltagerr": 4.99,
        "formula": "C6H11NS",
        "id": "cpd35262",
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        "mass": 129.22,
        "name": "5-(methylsulfanyl)pentanenitrile",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "",
        "smiles": "CSCCCCC#N",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6,6'-tri-hydroxyphthioceranyl-2-palmitoyl(stearoyl)-2'-sulfo-alpha-alpha-trehalose",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6,6'-tri-hydroxyphthioceranyl-2-palmitoyl(stearoyl)-2'-sulfo-alpha-alpha-trehalose; SL-II; SL2; sulfolipid-2",
            "MetaCyc: CPD-18600"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -600.41,
        "deltagerr": 8.8,
        "formula": "C139H267O21S",
        "id": "cpd35263",
        "inchikey": "OSKJYKVRQXXCTO-XWOFWRPYSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 2306.686,
        "name": "3,6,6'-tri-hydroxyphthioceranyl-2-palmitoyl(stearoyl)-2'-sulfo-alpha-alpha-trehalose",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:140:19.07;1:141:19.07;1:142:19.07;1:144:14.16;1:145:12.53;1:146:13.16;1:152:-2.15",
        "pkb": "1:140:-0.53;1:141:-0.99;1:142:-1.43;1:144:-3.65;1:145:-3.66;1:146:-3.71;1:156:-4.40",
        "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)O[C@@H]1O[C@H]1O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "7-heptadecane",
        "abstract_compound": null,
        "aliases": [
            "Name: 7-heptadecane",
            "MetaCyc: CPD-20703"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 43.04,
        "deltagerr": 1.53,
        "formula": "C17H34",
        "id": "cpd35264",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 238.456,
        "name": "7-heptadecane",
        "notes": [
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        ],
        "pka": "",
        "pkb": "",
        "smiles": "CCCCCCC=CCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "4-prenylphlormethylbutanophenone",
        "abstract_compound": null,
        "aliases": [
            "Name: 4-prenylphlormethylbutanophenone",
            "MetaCyc: CPD-19785"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 98.01,
        "deltagerr": 1.91,
        "formula": "C16H22O4",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 277.339,
        "name": "4-prenylphlormethylbutanophenone",
        "notes": [
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            "EQU"
        ],
        "pka": "1:10:17.55;1:17:7.78;1:18:10.86;1:20:9.55",
        "pkb": "1:17:-6.38;1:18:-4.61;1:19:-7.82;1:20:-4.66",
        "smiles": "CCC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "N-(4-hydroxy-1H-indol-3-yl)formamide",
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        "aliases": [
            "Name: N-(4-hydroxy-1H-indol-3-yl)formamide",
            "MetaCyc: CPD-21175"
        ],
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        "comprised_of": null,
        "deltag": -16.03,
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        "linked_compound": null,
        "mass": 176.174,
        "name": "N-(4-hydroxy-1H-indol-3-yl)formamide",
        "notes": [
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        "pka": "1:10:18.05;1:11:14.19;1:13:8.91",
        "pkb": "1:12:-4.55;1:13:-5.67",
        "smiles": "O=CNc1c[nH]c2cccc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "sulfoquinovosyl-1-O-dihydroxyacetone",
        "abstract_compound": null,
        "aliases": [
            "Name: sulfoquinovosyl-1-O-dihydroxyacetone",
            "MetaCyc: CPD-17933"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -348.89,
        "deltagerr": 1.75,
        "formula": "C9H15O10S",
        "id": "cpd35267",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 315.271,
        "name": "sulfoquinovosyl-1-O-dihydroxyacetone",
        "notes": [
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        "pka": "1:10:13.86;1:12:13.16;1:13:14.80;1:14:12.21;1:17:-1.27",
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        "smiles": "O=C(CO)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine",
        "abstract_compound": null,
        "aliases": [
            "Name: (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine; cer4_24; ceramide D (C24); ceramide-4 (C24)",
            "MetaCyc: CPD-16360"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 662.92,
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        "formula": "C42H85NO6",
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        "linked_compound": null,
        "mass": 700.137,
        "name": "(4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine",
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        "smiles": "CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "luteolin-7-O-gentiobioside",
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        "aliases": [
            "Name: luteolin-7-O-gentiobioside",
            "MetaCyc: CPD-14825"
        ],
        "charge": 0,
        "comprised_of": null,
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 610.524,
        "name": "luteolin-7-O-gentiobioside",
        "notes": [
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        "pka": "1:29:8.72;1:30:11.73;1:31:7.30;1:34:13.22;1:35:13.93;1:36:14.80;1:37:12.62;1:38:12.20",
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        "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(9R,13R)-10-OPEA",
        "abstract_compound": null,
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            "MetaCyc: CPD-19385"
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        "charge": -1,
        "comprised_of": null,
        "deltag": 199.21,
        "deltagerr": 2.18,
        "formula": "C18H29O3",
        "id": "cpd35270",
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        "linked_compound": null,
        "mass": 293.425,
        "name": "(9R,13R)-10-OPEA",
        "notes": [
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            "EQU"
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        "smiles": "CCCCC[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-chloro-4-(3-chloro-2-nitrosophenyl)-1H-pyrrole",
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        "aliases": [
            "Name: 3-chloro-4-(3-chloro-2-nitrosophenyl)-1H-pyrrole",
            "MetaCyc: CPD-15918"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C10H6Cl2N2O",
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        "is_core": 0,
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        "linked_compound": null,
        "mass": 241.076,
        "name": "3-chloro-4-(3-chloro-2-nitrosophenyl)-1H-pyrrole",
        "notes": [
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        "pka": "1:13:15.42",
        "pkb": "1:15:-0.32",
        "smiles": "O=Nc1c(Cl)cccc1-c1c[nH]cc1Cl",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2-O-sulfo-alpha,alpha-trehalose",
        "abstract_compound": null,
        "aliases": [
            "Name: 2-O-sulfo-alpha,alpha-trehalose",
            "MetaCyc: CPD-16663"
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        "charge": -1,
        "comprised_of": null,
        "deltag": -491.26,
        "deltagerr": 3.06,
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        "id": "cpd35272",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 421.349,
        "name": "2-O-sulfo-alpha,alpha-trehalose",
        "notes": [
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        "pka": "1:13:15.23;1:14:14.78;1:15:13.25;1:16:13.93;1:17:14.39;1:18:12.69;1:19:12.08;1:22:-1.92",
        "pkb": "1:13:-2.98;1:14:-2.98;1:15:-3.65;1:16:-3.65;1:17:-3.68;1:18:-3.71;1:19:-3.95",
        "smiles": "O=S(=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "alpha-Kdo8N-(2->6)-lipid IVA",
        "abstract_compound": null,
        "aliases": [
            "Name: alpha-Kdo8N-(2->6)-lipid IVA",
            "MetaCyc: CPD-18065"
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        "charge": -4,
        "comprised_of": null,
        "deltag": -1140.34,
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        "mass": 1620.884,
        "name": "alpha-Kdo8N-(2->6)-lipid IVA",
        "notes": [
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        "pka": "1:78:12.52;1:79:11.95;1:92:2.63;1:95:0.60;1:96:5.68;1:98:1.29;1:99:6.38",
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        "smiles": "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)C[NH3+])O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "monochlorobimane",
        "abstract_compound": null,
        "aliases": [
            "Name: monochlorobimane",
            "MetaCyc: CPD-21167"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -12.73,
        "deltagerr": 2.8,
        "formula": "C10H11ClN2O2",
        "id": "cpd35274",
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        "linked_compound": null,
        "mass": 226.662,
        "name": "monochlorobimane",
        "notes": [
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        ],
        "pka": "",
        "pkb": "1:14:-4.57",
        "smiles": "Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "6-demethylmitomycin A",
        "abstract_compound": null,
        "aliases": [
            "Name: 6-demethylmitomycin A",
            "MetaCyc: CPD-17520"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C15H15N3O6",
        "id": "cpd35275",
        "inchikey": "BZNMMIDXKCWWCQ-QWPQFENESA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 333.3,
        "name": "6-demethylmitomycin A",
        "notes": [
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        "pka": "1:16:15.07;1:20:5.07",
        "pkb": "1:17:5.75;1:18:-9.64;1:20:-5.45;1:23:-6.70",
        "smiles": "CO[C@@]12[C](COC(N)=O)C3=C(C(=O)C(C)=C([O-])C3=O)N1C[C@@H]1N[C@@H]12",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3-methyl-1,3-butanediol",
        "abstract_compound": null,
        "aliases": [
            "Name: 3-methyl-1,3-butanediol; 3-methyl-butane-1,3-diol",
            "MetaCyc: CPD-19085"
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        "charge": 0,
        "comprised_of": null,
        "deltag": 39.87,
        "deltagerr": 0.4,
        "formula": "C5H12O2",
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        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 104.149,
        "name": "3-methyl-1,3-butanediol",
        "notes": [
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            "EQ",
            "EQU"
        ],
        "pka": "1:6:16.09;1:7:15.22",
        "pkb": "1:6:-2.41;1:7:-2.66",
        "smiles": "CC(C)(O)CCO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-methoxy-6-methyl-benzimidazolyl cobamide",
        "abstract_compound": null,
        "aliases": [
            "Name: 5-methoxy-6-methyl-benzimidazolyl cobamide; Coalpha-[alpha-(5-methoxy-6-methyl-benzimidazolyl)]-Cobeta-cyanocobamide",
            "MetaCyc: CPD-20863"
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        "name": "5-methoxy-6-methyl-benzimidazolyl cobamide",
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        "source": "Primary Database"
    },
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        "abbreviation": "apicidin D2",
        "abstract_compound": null,
        "aliases": [
            "Name: apicidin D2",
            "MetaCyc: CPD-17970"
        ],
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        "mass": 625.807,
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        "source": "Primary Database"
    },
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        "abbreviation": "16-hydroxy-3,7,11,15-tetramethylhexadecanoate",
        "abstract_compound": null,
        "aliases": [
            "Name: 16-hydroxy-3,7,11,15-tetramethylhexadecanoate; 16-hydroxy-3,7,11,15-tetramethylpalmitate; 16-hydroxy-phytanic acid; 16-hydroxyphytanate",
            "MetaCyc: CPD-18172"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 289.5,
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        "formula": "C20H39O3",
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        "mass": 327.526,
        "name": "16-hydroxy-3,7,11,15-tetramethylhexadecanoate",
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        "source": "Primary Database"
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        "abbreviation": "armellide B",
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        "aliases": [
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            "MetaCyc: CPD-20173"
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        "mass": 482.957,
        "name": "armellide B",
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        "pka": "1:26:9.33;1:27:15.08;1:28:14.49;1:30:13.87;1:31:12.87",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "2,4,6 octatrienedioyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,4,6 octatrienedioyl-CoA",
            "MetaCyc: CPD-18440"
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        "charge": -5,
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        "mass": 912.628,
        "name": "2,4,6 octatrienedioyl-CoA",
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        "pka": "1:38:3.98;1:44:0.92;1:46:5.94;1:47:0.83;1:49:3.19",
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        "source": "Primary Database"
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        "abbreviation": "torvoside H",
        "abstract_compound": null,
        "aliases": [
            "Name: torvoside H",
            "MetaCyc: CPD-15882"
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        "source": "Primary Database"
    },
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        "abbreviation": "thio-NAD",
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            "MetaCyc: CPD-19562"
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        "mass": 678.483,
        "name": "thio-NAD",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "S-(6-hydroxy-4-methylhexan-4-yl)-L-cysteine",
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        "aliases": [
            "Name: S-(6-hydroxy-4-methylhexan-4-yl)-L-cysteine",
            "MetaCyc: CPD-21108"
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        "mass": 235.341,
        "name": "S-(6-hydroxy-4-methylhexan-4-yl)-L-cysteine",
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        "pkb": "1:11:9.13;1:12:-2.39",
        "smiles": "CCCC(C)(CCO)SC[C@H]([NH3+])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "5-(hydroxymethyl)-2-methylphenol",
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        "aliases": [
            "Name: 5-(hydroxymethyl)-2-methylphenol",
            "MetaCyc: CPD-18276"
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        "mass": 138.166,
        "name": "5-(hydroxymethyl)-2-methylphenol",
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        "smiles": "Cc1ccc(CO)cc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "2,3-dihydroxy-4-anisate",
        "abstract_compound": null,
        "aliases": [
            "Name: 2,3-dihydroxy-4-anisate; 2,3-dihydroxy-4-methoxybenzoate; 2,3-dihydroxy-p-anisate",
            "MetaCyc: CPD-19407"
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        "comprised_of": null,
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        "mass": 183.14,
        "name": "2,3-dihydroxy-4-anisate",
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        "pka": "1:9:13.72;1:10:10.19;1:11:2.87",
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        "smiles": "COc1ccc(C(=O)[O-])c(O)c1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "loganetin",
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        "aliases": [
            "Name: loganetin",
            "MetaCyc: CPD-16441"
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        "comprised_of": null,
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        "linked_compound": null,
        "mass": 228.244,
        "name": "loganetin",
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        "smiles": "COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(+)-corvol ether A",
        "abstract_compound": null,
        "aliases": [
            "Name: (+)-corvol ether A; (1R*,4S*,4aR*,7R*,8aR*)-4,7-dimethyl-1-(propan-2-yl)decahydro-1,7-epoxynaphthalene",
            "MetaCyc: CPD-20136"
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        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
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        "id": "cpd35288",
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        "mass": 222.37,
        "name": "(+)-corvol ether A",
        "notes": [
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        "pka": "",
        "pkb": "1:16:-4.21",
        "smiles": "CC(C)[C@]12CC[C@H](C)[C@H]3CC[C@](C)(C[C@H]31)O2",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1,2-dipalmitoyl-phosphatidyl-N-methylethanolamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1,2-dipalmitoyl-phosphatidyl-N-methylethanolamine; phosphatidyl-N-methylethanolamine (dihexadecanoyl, n-C16:0)",
            "MetaCyc: CPD-17314"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -332.68,
        "deltagerr": 3.12,
        "formula": "C38H76NO8P",
        "id": "cpd35289",
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        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 705.994,
        "name": "1,2-dipalmitoyl-phosphatidyl-N-methylethanolamine",
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        "pka": "1:43:1.86",
        "pkb": "1:39:10.05;1:40:-6.74;1:41:-7.35",
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCCCCCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "cardiolipin (tetraoctadec-11-enoyl, n-C18:1)",
        "abstract_compound": null,
        "aliases": [
            "MetaCyc: CPD-19675"
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        "charge": -2,
        "comprised_of": null,
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        "formula": "C81H148O17P2",
        "id": "cpd35290",
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        "linked_compound": null,
        "mass": 1455.997,
        "name": "cardiolipin (tetraoctadec-11-enoyl, n-C18:1)",
        "notes": [
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        "pka": "1:82:13.68;1:88:1.59;1:90:2.19",
        "pkb": "1:82:-3.41;1:83:-6.87;1:84:-7.22;1:85:-6.44;1:86:-7.65",
        "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCC)OC(=O)CCCCCCCCC/C=C/CCCCCC)OC(=O)CCCCCCCCC/C=C/CCCCCC",
        "source": "Primary Database"
    },
    {
        "abbreviation": "ginsenoside R1",
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        "aliases": [
            "Name: ginsenoside R1",
            "MetaCyc: CPD-15443"
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        "charge": 0,
        "comprised_of": null,
        "deltag": -551.82,
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        "mass": 933.138,
        "name": "ginsenoside R1",
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        "pka": "1:51:15.13;1:53:14.10;1:54:13.15;1:55:13.56;1:56:14.62;1:57:12.74;1:58:11.86;1:59:12.33",
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        "source": "Primary Database"
    },
    {
        "abbreviation": "5beta-cholestan-3beta-ol",
        "abstract_compound": null,
        "aliases": [
            "Name: 5beta-cholestan-3beta-ol; coprostanol",
            "MetaCyc: CPD-21037"
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        "comprised_of": null,
        "deltag": -3.81,
        "deltagerr": 7.21,
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        "linked_compound": null,
        "mass": 388.676,
        "name": "5beta-cholestan-3beta-ol",
        "notes": [
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        "pka": "1:28:18.30",
        "pkb": "1:28:-1.36",
        "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "3,6-anhydro-L-galactonate",
        "abstract_compound": null,
        "aliases": [
            "Name: 3,6-anhydro-L-galactonate",
            "MetaCyc: CPD-17129"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -132.45,
        "deltagerr": 0.51,
        "formula": "C6H9O6",
        "id": "cpd35293",
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        "linked_compound": null,
        "mass": 177.133,
        "name": "3,6-anhydro-L-galactonate",
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        "pka": "1:7:14.45;1:8:13.41;1:9:12.72;1:11:3.34",
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        "smiles": "O=C([O-])[C@@H](O)[C@@H]1OC[C@H](O)[C@H]1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(p-hydroxyphenyl)acetamide",
        "abstract_compound": null,
        "aliases": [
            "Name: (p-hydroxyphenyl)acetamide; 2-(4-hydroxyphenyl)acetamide; 2-(p-hydroxyphenyl)acetamide; 4-(hydroxyphenyl)acetamide; 4-hydroxybenzeneacetamide; p-(carbamoylmethyl)phenol; p-hydroxyphenylacetamide",
            "MetaCyc: CPD-16546"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 29.18,
        "deltagerr": 0.78,
        "formula": "C8H9NO2",
        "id": "cpd35294",
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        "linked_compound": null,
        "mass": 151.165,
        "name": "(p-hydroxyphenyl)acetamide",
        "notes": [
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            "EQU"
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        "pka": "1:9:16.61;1:10:9.50",
        "pkb": "1:10:-5.96;1:11:-2.67",
        "smiles": "NC(=O)Cc1ccc(O)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine",
        "abstract_compound": null,
        "aliases": [
            "Name: 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine",
            "MetaCyc: CPD-20926"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -4.86,
        "deltagerr": 1.9,
        "formula": "C14H22NO2",
        "id": "cpd35295",
        "inchikey": "PHGMVEPLTMCGOB-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 236.333,
        "name": "1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:15:8.96;1:16:-5.40;1:17:-4.67",
        "smiles": "COc1ccc(C[NH+](C)CC2(C)COC2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "1'-carboxy-chondrochloren A",
        "abstract_compound": null,
        "aliases": [
            "Name: 1'-carboxy-chondrochloren A",
            "MetaCyc: CPD-18435"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": 151.34,
        "deltagerr": 1.85,
        "formula": "C28H41ClNO9",
        "id": "cpd35296",
        "inchikey": "HYQSCHJXSUDQHR-VQLCFEIZSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 571.086,
        "name": "1'-carboxy-chondrochloren A",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:30:12.53;1:31:7.94;1:32:14.55;1:34:13.32;1:37:3.59",
        "pkb": "1:31:-6.73;1:32:-3.01;1:34:-3.70;1:38:-4.17",
        "smiles": "CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/C(OC)[C@@H](O)C(OC)C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "dapdiamide D",
        "abstract_compound": null,
        "aliases": [
            "Name: dapdiamide D",
            "MetaCyc: CPD-17542"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": 28.91,
        "deltagerr": 1.36,
        "formula": "C12H20N4O5",
        "id": "cpd35297",
        "inchikey": "IRWJJINNIZZEIB-BRUQVKLWSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 300.314,
        "name": "dapdiamide D",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:14:15.84;1:15:12.67;1:16:14.15;1:21:3.64",
        "pkb": "1:13:8.09;1:17:-0.28;1:18:-3.45",
        "smiles": "CC(C)[C@H](NC(=O)[C@H](C[NH3+])NC(=O)/C=C/C(N)=O)C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(R)-2-hydroxy-stearoyl-CoA",
        "abstract_compound": null,
        "aliases": [
            "Name: (R)-2-hydroxy-stearoyl-CoA",
            "MetaCyc: CPD-14717"
        ],
        "charge": -4,
        "comprised_of": null,
        "deltag": -142.05,
        "deltagerr": 2.53,
        "formula": "C39H66N7O18P3S",
        "id": "cpd35298",
        "inchikey": "OJQMIXCIJFLULT-MXQBTARFSA-J",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1045.968,
        "name": "(R)-2-hydroxy-stearoyl-CoA",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:49:12.61;1:53:0.92;1:55:5.94;1:56:0.83;1:58:3.27",
        "pkb": "1:43:4.89;1:44:-7.46;1:45:-1.06;1:49:-3.87",
        "smiles": "CCCCCCCCCCCCCCCC[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3-(4-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)phenoxy)azetidin-1-yl)(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)methanone",
        "abstract_compound": null,
        "aliases": [
            "Name: (3-(4-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)phenoxy)azetidin-1-yl)(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)methanone; 6-{4-[(1-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbonyl}azetidin-3-yl)oxy]benzyl}-2-oxa-6-azoniaspiro[3.3]heptane; AZD1979",
            "MetaCyc: CPD-20318"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": -6.09,
        "deltagerr": 4.71,
        "formula": "C25H27N4O5",
        "id": "cpd35299",
        "inchikey": "BKKPIQPFRAPEAY-UHFFFAOYSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 463.512,
        "name": "(3-(4-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)phenoxy)azetidin-1-yl)(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)methanone",
        "notes": [
            "GC"
        ],
        "pka": "",
        "pkb": "1:26:-2.54;1:28:7.40;1:30:-7.80;1:31:-4.90;1:32:-5.30;1:33:-5.77;1:34:-4.45",
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CC6(COC6)C5)cc4)C3)o2)cc1",
        "source": "Primary Database"
    },
    {
        "abbreviation": "gamma-Glu-Leu",
        "abstract_compound": null,
        "aliases": [
            "Name: gamma-Glu-Leu; gamma-L-glutamyl-L-leucine; gamma-L-glutamylleucine; gamma-glutamylleucine",
            "MetaCyc: CPD-20391"
        ],
        "charge": -1,
        "comprised_of": null,
        "deltag": -4.35,
        "deltagerr": 0.75,
        "formula": "C11H19N2O5",
        "id": "cpd35300",
        "inchikey": "MYFMARDICOWMQP-YUMQZZPRSA-M",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 259.281,
        "name": "gamma-Glu-Leu",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:13:14.37;1:16:1.78;1:17:4.03",
        "pkb": "1:12:9.31;1:14:-1.63",
        "smiles": "CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "source": "Primary Database"
    },
    {
        "abbreviation": "keto-L-sorbose",
        "abstract_compound": null,
        "aliases": [
            "Name: keto-L-sorbose",
            "MetaCyc: CPD-15616"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -101.45,
        "deltagerr": 0.54,
        "formula": "C6H12O6",
        "id": "cpd35301",
        "inchikey": "BJHIKXHVCXFQLS-OTWZMJIISA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 180.157,
        "name": "keto-L-sorbose",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:7:15.79;1:8:13.94;1:9:13.26;1:11:14.72;1:12:12.16",
        "pkb": "1:7:-2.97;1:8:-3.33;1:9:-3.52;1:10:-8.53;1:11:-3.68;1:12:-3.99",
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "source": "Primary Database"
    },
    {
        "abbreviation": "20-dihydrorosamicin",
        "abstract_compound": null,
        "aliases": [
            "Name: 20-dihydrorosamicin",
            "MetaCyc: CPD-18074"
        ],
        "charge": 1,
        "comprised_of": null,
        "deltag": 10000000.0,
        "deltagerr": 10000000.0,
        "formula": "C31H54NO9",
        "id": "cpd35302",
        "inchikey": "GRMXJKDVOPKCDG-PJIGYSDQSA-O",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 584.769,
        "name": "20-dihydrorosamicin",
        "notes": [
            "GC",
            "EQ"
        ],
        "pka": "1:33:15.98;1:35:14.60;1:37:12.83",
        "pkb": "1:32:9.00;1:33:-2.38;1:34:-6.22;1:35:-2.97;1:37:-3.75;1:38:-5.47;1:40:-4.72;1:41:-4.09",
        "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@@H]1C",
        "source": "Primary Database"
    },
    {
        "abbreviation": "curcumin 4'-O-beta-D-gentiotetraside",
        "abstract_compound": null,
        "aliases": [
            "Name: curcumin 4'-O-beta-D-gentiotetraside",
            "MetaCyc: CPD-14836"
        ],
        "charge": 0,
        "comprised_of": null,
        "deltag": -203.52,
        "deltagerr": 3.51,
        "formula": "C45H60O26",
        "id": "cpd35303",
        "inchikey": "SXLFXLCZTZZULG-KQUFAFJRSA-N",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 1016.953,
        "name": "curcumin 4'-O-beta-D-gentiotetraside",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:47:8.87;1:49:9.83;1:56:13.66;1:57:14.22;1:58:12.14;1:59:11.72;1:60:12.49;1:61:12.88",
        "pkb": "1:47:-5.43;1:49:-5.49;1:56:-3.68;1:57:-3.68;1:58:-3.95;1:59:-3.95;1:60:-3.95;1:61:-3.95",
        "smiles": "COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O",
        "source": "Primary Database"
    },
    {
        "abbreviation": "(3E)-phytochromobilin",
        "abstract_compound": null,
        "aliases": [
            "Name: (3E)-phytochromobilin",
            "MetaCyc: CPD-15004"
        ],
        "charge": -2,
        "comprised_of": null,
        "deltag": 237.75,
        "deltagerr": 5.65,
        "formula": "C33H34N4O6",
        "id": "cpd35304",
        "inchikey": "DKMLMZVDTGOEGU-UAWLBFNISA-L",
        "is_cofactor": 0,
        "is_core": 0,
        "is_obsolete": 0,
        "linked_compound": null,
        "mass": 582.655,
        "name": "(3E)-phytochromobilin",
        "notes": [
            "GC",
            "EQ",
            "EQU"
        ],
        "pka": "1:19:11.43;1:35:16.95;1:36:10.81;1:37:15.41;1:39:3.86;1:41:4.45",
        "pkb": "1:34:5.85;1:43:-3.43",
        "sm